smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccccc2C)CC1=O 5426373 JCBQJUUAFFRABY-LBPRGKRZSA-N 357.366 0.134 30 40 FCEB C#CCNC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 72326779 HCDKSZSHZWKFJT-BFUOFWGJSA-N 354.410 0.689 30 40 FCEB N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccc(Cl)cc3)c1=O)CCC2 22835333 XJBDLBSUKUVZDK-GFCCVEGCSA-N 361.785 0.921 30 40 FCEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(=O)NC(=O)N=C2N)cc1 97831259 AOJVFWMCQNYVQB-ODLFYWEKSA-N 366.403 0.092 30 40 FCEB CN(C)C(=O)COC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306125671 CXLATJJJKTWXBP-INIZCTEOSA-N 357.410 0.894 30 40 FCEB COc1ccc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1 14166622 XVPKVWFZOOBNKQ-UHFFFAOYSA-N 369.425 0.286 30 40 FCEB C[C@H](NC(=O)C[C@@H]1S/C(=N/N=C/c2ccccc2O)NC1=O)C(=O)O 16713261 FFYKEAGHQDKEIM-VMNJHTTHSA-N 364.383 0.293 30 40 FCEB C=CCNC(=O)CN1CCN([C@@H](C(=O)NC2CC2)c2ccccc2)CC1 27559745 KGOJZVKMHOGJFJ-LJQANCHMSA-N 356.470 0.926 30 40 FCEB CN1C(=O)/C(=N\NC(=S)N[C@H]2CCS(=O)(=O)C2)c2ccccc21 100260636 GNGMJEDSNQEEOW-DRITVVFMSA-N 352.441 0.018 30 40 FCEB COC(=O)/C(=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)=O 100846288 RKUVJLQZTNLOPM-SAPNQHFASA-N 369.399 0.237 30 40 FCEB C=CCn1nnnc1NCc1cc(Cl)c(OCC(N)=O)c(OC)c1 7601889 GODTZEIHEZPODB-UHFFFAOYSA-N 352.782 0.997 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309771 XNXNVOBORRALCU-HDXXYONGSA-N 358.485 0.918 30 40 FCEB O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)ON2C(=O)CCC2=O)c2ccccc21 70686861 WMNRFVNORBSCDB-XHDPSFHLSA-N 358.306 0.454 30 40 FCEB biogenic COc1ccccc1[C@@H](C)NC(=O)CO/N=C(/N)CN1CCC(O)CC1 84660824 LFKWPIBWGDUACS-CYBMUJFWSA-N 364.446 0.618 30 40 FCEB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCCC#N)C1=O 31748690 MZGDBYHGNQCEGA-SFHVURJKSA-N 372.381 0.645 30 40 FCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C)c1ccc([N+](=O)[O-])cc1 5916558 HVNDPKFCQHYAQU-QGMBQPNBSA-N 357.330 0.705 30 40 FCEB Cn1c(=O)[nH]c(=O)c2c1nc(N=[N+]=[N-])n2C[C@H](O)COCc1ccccc1 13510761 MUZJURPLMGUJBD-NSHDSACASA-N 371.357 0.943 30 40 FCEB CCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C 9057646 DZMWNYDJJJSCHF-RQZCQDPDSA-N 371.357 0.808 30 40 FCEB O=S(=O)(c1cc(/C(O)=N/c2nnn[nH]2)ccc1Cl)N1CCOCC1 82087521 DMPHQUPTLAHRFJ-UHFFFAOYSA-N 372.794 0.510 30 40 FCEB NS(=O)(=O)[C@@H]1CCCN(/C(O)=N/[C@H]2CCN(c3ccccn3)C2)C1 328767226 FPZJXZBLMSCLEO-QWHCGFSZSA-N 353.448 0.327 30 40 FCEB CCOc1cc(/C=N/n2nnnc2N)ccc1OCC(=O)N1CCCCC1 1107634 ZMXQLAIKJLRFFQ-YBFXNURJSA-N 373.417 0.928 30 40 FCEB CN(/N=C/C(=N\Nc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1 6178440 UVWWDYHTEVCQAT-TXUZXXMVSA-N 372.425 0.652 30 40 FCEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)N3CCOCC3)C2)c1 575405843 VEZDVPPOAUYBLL-QGZVFWFLSA-N 365.393 0.811 30 40 FCEB N#Cc1c[nH]c(=O)n(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1=O 577512287 JQINYXGZSWDTAE-AWEZNQCLSA-N 358.329 0.147 30 40 FCEB C=C(C)CN(CC)C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 3297055 BCFFGPBNLXQVQA-UHFFFAOYSA-N 359.382 0.658 30 40 FCEB OC[C@H](O)[C@@H](O)[C@@H](O)/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 16948655 IDHRGTCAHGXMFL-CASFNLFFSA-N 357.819 0.936 30 40 FCEB COc1cc([C@@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)ccc1OCC#N 20720752 KKSDCAWLNQRDGA-LBPRGKRZSA-N 357.326 0.209 30 40 FCEB N#CCCNC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O 32831878 MKSSTSCXMQXLTP-UHFFFAOYSA-N 367.325 0.520 30 40 FCEB N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)N4CCOCC4)[C@@H]3C2)nc1 1889211596 OOPPEQIBYIWNNT-LSDHHAIUSA-N 363.443 0.041 30 40 FCEB CCn1c(=O)c2c(nc(N/N=C(\C)c3ccc(O)cc3)n2C)n(C)c1=O 36693405 LUTNPCBZWSYUHY-VXLYETTFSA-N 356.386 0.995 30 40 FCEB COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2)N=C(S)NC(=O)[C@H]1C#N 6411155 DTRJWBMNFMHKJV-BDJLRTHQSA-N 361.379 0.735 30 40 FCEB COc1ccc(/C=N/OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1 7806459 JNKUQGLIBLNBCX-PVJNQWLSSA-N 351.359 0.808 30 40 FCEB COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1[N+](=O)[O-] 16227653 LVVWCDAWHVUMBN-GCIHHOABSA-N 352.328 1.000 30 40 FCEB CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1 253389728 ZMOXNUGOJSHBRR-BRFZFLHBSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro O=C1O[C@@H](N2C(=O)CC[C@@H]2C(=O)ON2C(=O)CCC2=O)c2ccccc21 2105271 WMNRFVNORBSCDB-IAQYHMDHSA-N 358.306 0.454 30 40 FCEB biogenic CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OS(C)(=O)=O 4530805 MGVLXQKJPFBBTF-IWTMDLJTSA-N 360.384 0.178 30 40 FCEB CS(=O)(=O)N1CCOCC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565554248 VQJNYNZFUSOTRO-UHFFFAOYSA-N 369.487 0.971 30 40 FCEB CN(C(=O)[C@@H]1COc2ccccc2O1)C1CN(c2nccnc2C#N)C1 1776009155 WPIBHPRFQZDFML-INIZCTEOSA-N 351.366 0.835 30 40 FCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ccnc(C)n3)CC2)CC1 1889115700 MERUIMADCVYVGB-UHFFFAOYSA-N 371.485 0.938 30 40 FCEB O=S1(=O)C[C@@H](O)[C@H](NCC/N=C/c2ccc(Br)cc2)C1 5893783 LALLOYFYDBCWKH-IDIWCXONSA-N 361.261 0.616 30 40 FCEB CCN(C(=O)[C@H](C)Sc1ncc(C#N)c(N)n1)[C@H]1CCS(=O)(=O)C1 12554183 PLLKMKAHTCBQCF-ONGXEEELSA-N 369.472 0.447 30 40 FCEB NS(=O)(=O)[C@@H]1CCCN(/C(O)=N/[C@@H]2CCN(c3ccccn3)C2)C1 328767224 FPZJXZBLMSCLEO-CHWSQXEVSA-N 353.448 0.327 30 40 FCEB CN(/N=C/C(=N\Nc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1 6178434 UVWWDYHTEVCQAT-RLDHZVPRSA-N 372.425 0.652 30 40 FCEB COC(=O)C1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1 6626125 GXBOHNKRNYDBLS-UHFFFAOYSA-N 360.366 0.892 30 40 FCEB Cn1cnc(C(=O)N2C[C@H]3OC[C@@H](COc4ccc(C#N)cc4)[C@H]3C2)n1 1565551524 RTHPFNQQMSZWKZ-FVQBIDKESA-N 353.382 0.853 30 40 FCEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC)cc2C1=O 5569610 NGLPLFYBEMSKKE-SECBINFHSA-N 359.338 0.470 30 40 FCEB CCn1cc(Cl)c(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)n1 6636472 KHRLLPXBIKOBLV-UHFFFAOYSA-N 365.777 0.898 30 40 FCEB N#Cc1ccnc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1 42622714 ZACTZGNXCBNXLD-UHFFFAOYSA-N 360.377 0.924 30 40 FCEB N#Cc1cccc(N2C[C@@]3(F)CN(C(=O)c4nc[nH]n4)C[C@@]3(F)C2=O)c1 306141635 WCQQNIFHPCQKRR-JKSUJKDBSA-N 358.308 0.596 30 40 FCEB C=CCNC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12030907 QEYBHCZUHYJBJH-NSHDSACASA-N 361.416 0.702 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101264959 ZQLPLGNZDSXSQF-SDDRHHMPSA-N 365.386 0.105 30 40 FCEB C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(=O)OCC)n(C)c1=O 10335527 DDPUMLDEYMYBSB-LLVKDONJSA-N 374.401 0.403 30 40 FCEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C 7029261 KJUXOJFJQSWPKF-LBPRGKRZSA-N 372.429 0.680 30 40 FCEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)[C@H](O)[C@@H]1O)[C@H]2[C@H]3C(=O)O 253393616 PVXFGQIIGNNJHW-WUQCUUOZSA-N 364.394 0.078 30 40 FCEB endogenous,in-man Cn1c(N2CCC(C(=O)N3CCCCCC3)CC2)c(C#N)c(=O)n(C)c1=O 8724789 HOIVRVJSJCLNMS-UHFFFAOYSA-N 373.457 0.575 30 40 FCEB CS(=O)(=O)N1CCC(CNC(=O)CNc2ccc(C#N)cc2)CC1 58283608 LMRQYEQXJGSEHC-UHFFFAOYSA-N 350.444 0.758 30 40 FCEB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1OS(C)(=O)=O 4530884 FLEHMJRFVFPMEQ-JQOWZUPLSA-N 374.411 0.832 30 40 FCEB C/C(CCn1[nH]c(=O)ccc1=O)=N/NS(=O)(=O)c1ccc(C)cc1 5504036 LPDQERQUOYDONH-VBKFSLOCSA-N 350.400 0.590 30 40 FCEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCN(C(=O)N2CCOCC2)CC1 24251616 ULWPJBKFYQMTCH-QAPCUYQASA-N 365.478 0.499 30 40 FCEB N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCC2 5537168 WHZHBDCMWKMMOX-GCSSGZNBSA-N 366.439 0.331 30 40 FCEB C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 17115944 ARBVIQLQNFFZCG-UHFFFAOYSA-N 354.388 0.797 30 40 FCEB CC1=CC(=O)/C(=C(/C)NCCc2ccc(S(N)(=O)=O)cc2)C(=O)O1 108248233 KSNAHLZRSLQEQW-RVDMUPIBSA-N 350.396 0.770 30 40 FCEB COc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)c(OC)c1OC 103010519 RYMNKCAFNMMHNN-OIISXLGYSA-N 370.365 0.901 30 40 FCEB CSCC[C@@H](NC(C)=O)C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225801647 WXTUIDWQGXZLQK-QWHCGFSZSA-N 363.443 0.586 30 40 FCEB C=CCNC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1 44227495 CNLGUXAGTXEPDB-UHFFFAOYSA-N 360.414 0.658 30 40 FCEB CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)ON1C(=O)CCC1=O 100362571 PJCDVYXHWYYSSC-JTQLQIEISA-N 352.347 0.453 30 40 FCEB CC(=O)N1CC(=O)N/C(=C/c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1=O 627280738 TUMVVHGMRHCOCY-XNTDXEJSSA-N 370.214 0.832 30 40 FCEB CCOc1ccc(N/N=C(\C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 27061817 OVYSGMUSTPLJJL-PGSLAOOBSA-N 350.400 0.680 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155429 SZOPSAFLRCYJCX-UZOVYFIJSA-N 370.442 0.309 30 40 FCEB biogenic,in-vitro C=CCN(C(=O)c1ccc(S(=O)(=O)NC)cc1)[C@@H]1CCS(=O)(=O)C1 58379317 OYMAPVOZEXPIIN-CYBMUJFWSA-N 372.468 0.410 30 40 FCEB CCCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1 40386969 UIJHIJDIYUAFAG-UHFFFAOYSA-N 356.448 0.958 30 40 FCEB C=CCOC[C@H](O)Cn1c(NCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 4318004 GIWDICGCZYKKBL-GFCCVEGCSA-N 365.434 0.445 30 40 FCEB C=CCNC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 19016048 UTUZYNGSLYELAU-IBGZPJMESA-N 357.410 0.862 30 40 FCEB N#Cc1cc([N+](=O)[O-])cnc1N1CCCN(CC(=O)N2CCCC2)CC1 32829612 VESIHDHSBDVIOT-UHFFFAOYSA-N 358.402 0.996 30 40 FCEB N#Cc1ccc(CNC(=O)NCCN2CCN(c3ncccn3)CC2)cc1 58268251 CFSHOOUOWPCWHH-UHFFFAOYSA-N 365.441 0.970 30 40 FCEB CCOC(=O)C1=C(N)N=C([C@@H](C#N)C(=O)OCC)[C@H](C(=O)OCC)C1 35182985 DOZYLHANTHNZSA-MWLCHTKSSA-N 351.359 0.447 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)N3CCCc4ccccc43)c1=O)CCC2 6646979 SRBFILTXCMJDHC-UHFFFAOYSA-N 350.378 0.807 30 40 FCEB O=C(O)CCNC(=O)c1ccc(N/N=C2\C=CC(=O)C(C(=O)O)=C2)cc1 100056740 KONZVQJABTUMFX-UDWIEESQSA-N 357.322 0.809 30 40 FCEB in-vitro CN(CCC#N)C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 3421566 CIMMBZBPFDZCHM-UHFFFAOYSA-N 362.342 0.630 30 40 FCEB N#Cc1ccccc1NC(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 4583654 UHESDLPWYAJVBM-UHFFFAOYSA-N 372.406 0.503 30 40 FCEB COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cccc(C)c2)CC1=O 8559062 XHPSUZNLFYQMNM-GFCCVEGCSA-N 357.366 0.134 30 40 FCEB Cc1oc([C@H](O)[C@H](O)[C@@H](O)CO)cc1C(=O)OCc1ccc(C#N)cc1 13148113 KTRZDLRWLIYSBA-UAGQMJEPSA-N 361.350 0.564 30 40 FCEB CC(C)[C@@H](C#N)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 79112079 OOWDGOAWZLRMKL-GXFFZTMASA-N 352.416 0.117 30 40 FCEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)[C@H](O)[C@@H]1O)[C@@H]2[C@@H]3C(=O)O 253393612 PVXFGQIIGNNJHW-NMHLJYNMSA-N 364.394 0.078 30 40 FCEB endogenous,in-man Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2cnccn2)CC1 11545051 JGWUYRBQCRXTKI-UHFFFAOYSA-N 366.425 0.935 30 40 FCEB CC(=O)C1=C(C(=O)O)O[C@H]2[C@H](O)[C@]3(O)CCCC[C@@H]3[C@@](C)(C1=O)[C@H]2C 2332242464 TZCUQMVBIWSBEP-DENGZQTNSA-N 352.383 0.820 30 40 FCEB COc1cccc(/C=N/Nc2nc(N(C)C)nc(N3CCOCC3)n2)c1O 4402271 KRHUFMGJQQKMNR-WOJGMQOQSA-N 373.417 0.934 30 40 FCEB CCn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 6198398 UNFANBMFKYRFKH-UHFFFAOYSA-N 353.342 0.212 30 40 FCEB CCOC(=O)[C@]1(CC)C(=O)C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@@H]1[C@@H]2[N+](=O)[O-] 100083575 SXNMWIPEGHXBQC-VTRDOFJFSA-N 371.302 0.311 30 40 FCEB Cc1c(C#N)c(NC(=O)CN2CCNC(=O)C2)n(C[C@@H]2CCCO2)c1C 14140875 VXRKIIZDMMGKPI-AWEZNQCLSA-N 359.430 0.526 30 40 FCEB Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C/C=N\NC(N)=S)c2cc1C 8580591 KZYGMWRUAAKHGE-YPEHOIGNSA-N 357.399 0.020 30 40 FCEB N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccccc1 19819339 VXLQFDQKJPLBCO-CHWSQXEVSA-N 351.366 0.830 30 40 FCEB Cc1c(C#N)c(NC(=O)CN2CCNC(=O)C2)n(Cc2ccco2)c1C 58158053 KJJGPBHVWIHWQP-UHFFFAOYSA-N 355.398 0.988 30 40 FCEB COc1cc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc(OC)c1OC 55246702 VSRDQHXHHJCZMQ-USXIJHARSA-N 370.365 0.901 30 40 FCEB C/C(=N\OCC(=O)OCC(=O)N1CCNC1=O)c1ccc2c(c1)OCO2 7631891 BXJRPNJNXJQYMI-VCHYOVAHSA-N 363.326 0.251 30 40 FCEB C[C@@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)NC1(C#N)CCCCC1 9389164 ZNABOHNXEKETMS-LLVKDONJSA-N 364.402 0.591 30 40 FCEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](NC(C)C)[C@H]3CO[C@@H]2O3)cc1 32109689 BMNIYWVPBNNPQM-RBGFHDKUSA-N 357.428 0.552 30 40 FCEB COC(=O)c1ccc(/C=N/Nc2nc(OC)nc(N3CCOCC3)n2)cc1 4187880 MEPPOUYTNQPJKO-WOJGMQOQSA-N 372.385 0.949 30 40 FCEB CNC(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 5016752 GYGSTJLZYJOLQE-SRDSUALGSA-N 362.414 0.543 30 40 FCEB COc1cc(/C=N/N=C(/S)NCCN2CCOCC2)cc(OC)c1O 21486931 QIOKTIVVPAGUHP-WOJGMQOQSA-N 368.459 0.951 30 40 FCEB Cn1c(NC[C@H]2CN(Cc3ccccc3)CCO2)c(C#N)c(=O)n(C)c1=O 24528917 GTUGIGQHYZXGIC-HNNXBMFYSA-N 369.425 0.269 30 40 FCEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ncccn2)c(O)c2ccccc21 100353753 HXSDOWSNBWTVKT-UHFFFAOYSA-N 363.337 0.336 30 40 FCEB N#Cc1c(=O)c2nc(N3CCOCC3)ncc2n2c(=O)c3ccccc3[nH]c12 3187042 AESLHUATXHVCFP-UHFFFAOYSA-N 374.360 0.792 30 40 FCEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NC)nnc12 3516439 LPYRFELGBMACOF-UHFFFAOYSA-N 372.410 0.778 30 40 FCEB OC[C@@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 5047798 BZVNQJMWJJOFFB-JSMHZFJCSA-N 358.398 0.627 30 40 FCEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 95433385 IHQZBBPGYVAUTL-LBPRGKRZSA-N 359.411 0.949 30 40 FCEB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(CCCC#N)C2)CC1 95962978 TXLGPFPIVUELON-UHFFFAOYSA-N 372.491 0.857 30 40 FCEB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC#N)C1=O 32789010 KGLYGIMYKHIBRC-QGZVFWFLSA-N 358.354 0.298 30 40 FCEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCN3CCC[C@H]3C2)c1 58439822 RGWKPSILVHFJBK-INIZCTEOSA-N 361.467 0.908 30 40 FCEB C=CCNC(=S)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 4691151 WOCPJJMKSWOCSR-XDHOZWIPSA-N 362.455 0.908 30 40 FCEB Cc1ccc(NC(=O)CN2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1 14144199 SIPMMHTZJIQTQN-UHFFFAOYSA-N 367.413 0.241 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nc(-c3ccsc3)no2)c1=O 21605071 SKLPAZLBDVKZFT-UHFFFAOYSA-N 373.394 0.704 30 40 FCEB N#Cc1ccc(OCCN2CCN(S(=O)(=O)N3CCCC3)CC2)cc1 32777713 BGSORQVJCGBGGE-UHFFFAOYSA-N 364.471 0.895 30 40 FCEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1C 101319071 OZCMJXGKYITWAU-FRRXILTGSA-N 354.453 0.965 30 40 FCEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)nc(O)n1 34744941 XCRRTPZSEWGCGA-UHFFFAOYSA-N 367.343 0.387 30 40 FCEB in-vitro COCCN1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 96202851 IYKLZUNQLQMPAK-UHFFFAOYSA-N 363.439 0.818 30 40 FCEB Cn1cc(C#N)c(=O)n(CC(=O)c2ccc(N3CCCC3=O)cc2)c1=O 11267013 FGNFHTLYMCEKJQ-UHFFFAOYSA-N 352.350 0.428 30 40 FCEB N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12 23805594 XCAFFCYYJBCTNK-UHFFFAOYSA-N 360.399 0.679 30 40 FCEB CN1CCN(S(=O)(=O)c2ccccc2C/N=C(/O)N2CC(F)C2)CC1 329752959 JUJIAWQWFTXDRT-UHFFFAOYSA-N 370.450 0.690 30 40 FCEB C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]12 253390551 JGWDBQRLOBLTHU-FJASSWDUSA-N 364.394 0.993 30 40 FCEB biogenic,in-vitro C[C@H](O)C/C=C/C=C/C1=C(CO)[C@@H]2O[C@@H](C(C)(C)O)C[C@]2(O)CC1=O 1772591191 KRNGVPORWIRNLE-ZINXCTAGSA-N 352.427 0.791 30 40 FCEB CCN(C[C@H]1COc2ccccc2O1)c1c(C#N)c(=O)n(C)c(=O)n1C 13016478 FCOHALKPOHPSJX-LBPRGKRZSA-N 356.382 0.622 30 40 FCEB COc1ccc(/N=C2/N=C(N3CCOCC3)[C@@H]3N=CC=N[C@@H]3N2)c(OC)c1 95476824 LCCPOOFZLBRUEY-HZPDHXFCSA-N 370.413 0.875 30 40 FCEB C=CCNC(=O)CN1CCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1 27559747 KGOJZVKMHOGJFJ-IBGZPJMESA-N 356.470 0.926 30 40 FCEB CCn1c(=O)c2c(nc(N/N=C/c3cccc(OC)c3)n2C)n(C)c1=O 36693386 RKFYJKSXNRMPNA-VCHYOVAHSA-N 356.386 0.908 30 40 FCEB CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)C1 95457907 WIVHDJPUGQRTRN-DOMZBBRYSA-N 351.428 0.866 30 40 FCEB N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCC2 5537182 WHZHBDCMWKMMOX-CQJMVSDSSA-N 366.439 0.331 30 40 FCEB CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 12975431 SQDLNYRAFVRKPB-CQSZACIVSA-N 364.471 0.779 30 40 FCEB N#Cc1cccnc1N1C[C@@H]2COCC[C@@]2(C(=O)N2CCC(O)CC2)C1 685940381 IBSGELBRWNORNR-DNVCBOLYSA-N 356.426 0.779 30 40 FCEB COCCCn1c(=C(C#N)C#N)s/c(=C/c2cccc(OC)c2)c1=O 9153916 CSYGMAFQRNUHRX-MHWRWJLKSA-N 355.419 0.982 30 40 FCEB C#CCN(C[C@@H]1CCCO1)C(=O)NCCCn1nc2n(c1=O)CCCC2 89261633 UOPODVPCDDICSZ-HNNXBMFYSA-N 361.446 0.595 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(S(C)(=O)=O)cc2)C1=O 6590842 NPRNHHYWOKUBSM-UHFFFAOYSA-N 350.352 0.250 30 40 FCEB O=C1N=c2ccc(Br)cc2=C1N/N=C/c1ccc(O)cc1O 6861873 IKMJRKRTMOFAFF-REZTVBANSA-N 360.167 0.752 30 40 FCEB C[C@H](O)C/C=C/C=C/C1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@@]2(O)CC1=O 1772591188 KRNGVPORWIRNLE-FOXDPDTFSA-N 352.427 0.791 30 40 FCEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1[C@H]1CCS(=O)(=O)C1 9669956 MWXUNIPMCRGQLT-IUCAKERBSA-N 373.460 0.042 30 40 FCEB COc1ccc(C#CC(=O)NC[C@H]2CCN(c3cnn(C)c(=O)c3)C2)cc1 23581421 NBBLDSVOCGYLPD-MRXNPFEDSA-N 366.421 0.783 30 40 FCEB COc1cccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1OC 91690400 YLFAVFGRPQWHAY-UHFFFAOYSA-N 367.365 0.770 30 40 FCEB N#Cc1ccccc1N1CCN(C(=O)CN2CCCC[C@H](O)C2=O)CC1 591700991 CCLIPCQOPPUYFY-KRWDZBQOSA-N 356.426 0.580 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C/c3ccnc4ccccc34)n2C)n(C)c1=O 4813285 RAOHLQPKJRQBFO-KEBDBYFISA-N 363.381 0.965 30 40 FCEB CCc1nnc2ccc(N3C[C@H]4CN(c5nccnc5C#N)C[C@@H]4C3)nn12 1888900779 ACHPDQDJRRFJRG-STQMWFEESA-N 361.413 0.921 30 40 FCEB N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)N4CCOCC4)[C@H]3C2)nc1 1889211592 OOPPEQIBYIWNNT-GJZGRUSLSA-N 363.443 0.041 30 40 FCEB N#Cc1ccsc1NC(=O)CCN1CCN(CC(=O)NC2CC2)CC1 23248786 VFEBXQGIPUHTRO-UHFFFAOYSA-N 361.471 0.845 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 101313604 UVJLNGHNFSOFQT-SAFUZZNQSA-N 370.452 0.943 30 40 FCEB C=CCn1cnnc1SCc1nc2ccccc2c(=O)n1CC(N)=O 25455601 UDWCSWTVLXYFAJ-UHFFFAOYSA-N 356.411 0.952 30 40 FCEB COc1ccc(/N=C2/N=C(N3CCOCC3)[C@@H]3N=CC=N[C@H]3N2)c(OC)c1 95476825 LCCPOOFZLBRUEY-CVEARBPZSA-N 370.413 0.875 30 40 FCEB C#CCn1/c(=N\C(=O)CN(C)S(C)(=O)=O)sc2cc(F)ccc21 100875948 GEHRQDGHAMTKDG-JQIJEIRASA-N 355.416 0.794 30 40 FCEB CC1(C)CC(=O)C(=CN/C(N)=N/S(=O)(=O)c2ccc(N)cc2)C(=O)C1 2210644 RKGJIOFPUAGPEP-UHFFFAOYSA-N 364.427 0.704 30 40 FCEB CCOC(=O)c1ccc(N/N=C2/C(=N)NN/C2=N\S(C)(=O)=O)cc1 8713677 KOVVKIHILXQBMC-UHFFFAOYSA-N 352.376 0.074 30 40 FCEB CS(=O)(=O)OCCOCCOCCOCCO[C@@H]1CCCCO1 142112166 IHVHEXYPQZJGKH-CQSZACIVSA-N 356.437 0.556 30 40 FCEB CC1(C)OC[C@H](CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)O1 84673862 NDTFLGNIOMHWSG-AWEZNQCLSA-N 352.412 0.741 30 40 FCEB O=C1CCCC(=O)C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1 3180273 FQAPCXUZAYJSDP-UHFFFAOYSA-N 365.411 0.798 30 40 FCEB Cc1occc1-c1nnc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)n1C 14158306 IDBUIMWKCUSLQP-UHFFFAOYSA-N 358.383 0.804 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 100015668 SDHTXBWLVGWJFT-BAFGBBEMSA-N 364.438 0.376 30 40 FCEB biogenic,in-vitro COC[C@H](C)n1ccc(N/C(O)=N/C2CCN(S(C)(=O)=O)CC2)n1 331171726 CWTMUTZZGQXYQG-NSHDSACASA-N 359.452 0.840 30 40 FCEB C#CCNC(=O)[C@H]1O[C@H](CCN2CCN(c3ccccc3)CC2)CC[C@@H]1O 30879187 OYHYGUZYQQJZGG-UFYCRDLUSA-N 371.481 0.857 30 40 FCEB biogenic,in-vitro N#Cc1cc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)ccn1 2086884513 CNMARGUNKIQJRK-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB CC(C)Nc1nc(N2CCOCC2)nc2c1CCN(C(=O)CC#N)CC2 96083850 RJCLZZVVVWUPBF-UHFFFAOYSA-N 358.446 0.974 30 40 FCEB N#Cc1ccc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)nc1 610908898 XUZOBRRVKRFRHP-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C](O)[C@@H]1C(C)(C)CC[C@@H]2O 1560410100 GPVJGXMDYSFDHS-IRNMAFGTSA-N 363.430 0.919 30 40 FCEB CN(/N=C/C(=N\Nc1ccccc1)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1 16188780 UVWWDYHTEVCQAT-NIWVTAJBSA-N 372.425 0.652 30 40 FCEB CCN(C(=O)[C@@H](C)Sc1ncc(C#N)c(N)n1)[C@H]1CCS(=O)(=O)C1 12554177 PLLKMKAHTCBQCF-KOLCDFICSA-N 369.472 0.447 30 40 FCEB C=CCNC(=O)CN1CCN([C@H](C)c2nc3ccccc3c(=O)[nH]2)CC1 27559543 ASPKWFJROHRONH-CQSZACIVSA-N 355.442 0.904 30 40 FCEB CSc1ncc(C#N)c(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1 1889109004 MHVFBDQXDKDJBJ-LBPRGKRZSA-N 365.484 0.851 30 40 FCEB O=C(NCC#Cc1ccccc1)[C@H]1CC(=O)N(CCN2CCOCC2)C1 69141148 QTUUMKRDQSFJOA-SFHVURJKSA-N 355.438 0.335 30 40 FCEB CC(C)n1cnnc1C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 95455194 AIRBKYJJERTLHC-UHFFFAOYSA-N 357.418 0.512 30 40 FCEB CCCn1c(=O)n(CC#N)c(=O)c2c1nc(C(F)(F)F)n2CCOC 5262091 NNOSPVIDBGHZLW-UHFFFAOYSA-N 359.308 0.958 30 40 FCEB CCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 5220171 DRKFSLRJVAHNDW-LZYBPNLTSA-N 357.330 0.797 30 40 FCEB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC(=O)[C@H](C=O)[C@@H]3C(=O)C[C@@]21C 25548507 QUFSABVZBCBMNC-GHLQZTAMSA-N 364.394 0.649 30 40 FCEB C#CCN(C[C@H]1CCCO1)C(=O)NCCCn1nc2n(c1=O)CCCC2 89261636 UOPODVPCDDICSZ-OAHLLOKOSA-N 361.446 0.595 30 40 FCEB CC[C@@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1 35455849 ZMOXNUGOJSHBRR-PUUUUXGNSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro COc1cc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc(OC)c1OC 100219122 VSRDQHXHHJCZMQ-BHYGNILZSA-N 370.365 0.901 30 40 FCEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 101318903 ZADAVJOQAQAVIG-PUSDIMDNSA-N 354.453 0.965 30 40 FCEB N#Cc1ccccc1NC(=O)CCCC(=O)N1CCS(=O)(=O)CCO1 1637664098 AYQCODJQEFJMSZ-UHFFFAOYSA-N 365.411 0.856 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2C)n(C)c1=O 17137860 CINNMJQCPLFLHP-LZYBPNLTSA-N 357.330 0.325 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155433 SZOPSAFLRCYJCX-VWOBZIORSA-N 370.442 0.309 30 40 FCEB biogenic,in-vitro CN(C)C1(CNc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)CCCCC1 101693752 AEHPDEUKEQNVLQ-UHFFFAOYSA-N 373.501 0.995 30 40 FCEB CCN1C[C@H](C(=O)O)CN2CCN(C(=O)c3cccc(C#N)c3)C[C@H]2C1 249691193 LHJYNCSULMKOHU-DLBZAZTESA-N 356.426 0.721 30 40 FCEB CC[C@H](O)CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1 95461723 DXMIZRUEKXAORK-LBPRGKRZSA-N 368.415 0.544 30 40 FCEB CCCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 101012007 GHEUHVCGMHDLDT-BSDSXHPESA-N 350.520 0.639 30 40 FCEB Cn1ccnc1S(=O)(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 1889148964 FSDSKGALBKCWQF-KBPBESRZSA-N 358.427 0.586 30 40 FCEB N#Cc1cc(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)ccn1 2086884745 RYPPXFQTPXHYST-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(-n2cncn2)cc1 14162394 OALGEZTZZPMGLX-NSHDSACASA-N 351.370 0.709 30 40 FCEB O=C1O[C@H](N2C(=O)CC[C@H]2C(=O)ON2C(=O)CCC2=O)c2ccccc21 70686864 WMNRFVNORBSCDB-NHYWBVRUSA-N 358.306 0.454 30 40 FCEB biogenic CNC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 38375099 ZZRPALVPHUDJJT-ZDLGFXPLSA-N 366.443 0.361 30 40 FCEB C[C@@H](C#N)CN(C)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1 58175183 SWTAPRFEEUJKHU-NSHDSACASA-N 356.473 0.984 30 40 FCEB NC(=O)C1=C(O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@@]2(O)C1=O 104316187 ZXFCRFYULUUSDW-OCCIGCLGSA-N 371.345 0.581 30 40 FCEB CCOC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C#N)c1C 6294455 UVZYNUHWJBMHQR-UHFFFAOYSA-N 364.408 0.932 30 40 FCEB C#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC)cc1 58201054 DQICAXBSFKBSQJ-CYBMUJFWSA-N 365.455 0.633 30 40 FCEB N#Cc1ccc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)cc1 95998938 PYPYHAUCIBTQPH-INIZCTEOSA-N 363.439 0.825 30 40 FCEB C=C(C)Cn1c(=O)c2c(nc3n(CC(=O)OC)c(C)c(C)n23)n(C)c1=O 96306571 GOFGSPOFFNBUQS-UHFFFAOYSA-N 359.386 0.515 30 40 FCEB COC(=O)C12C3C4C1C1C2C3C41C(=O)ON1C(=O)c2ccccc2C1=O 1772820943 GQLNPKPEDFHCRZ-UHFFFAOYSA-N 351.314 0.652 30 40 FCEB C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@@H](C)C(=O)O[C@@H](CC1)[C@@H]32 5208238 FYLKSHUMKIZBSG-DHOBTACZSA-N 366.434 0.308 30 40 FCEB COC1=C(OC)[C@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O 3843043 SEIROUTUMXKUMI-NEPJUHHUSA-N 358.368 0.491 30 40 FCEB biogenic COc1ccc(N2CCN(/C(=N/O)c3nonc3N)CC2)c([N+](=O)[O-])c1 15188301 JKVDGQCOPOKKKY-JQIJEIRASA-N 363.334 0.527 30 40 FCEB CC(C)CNC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 36389673 WSQNOXMTQQDLKP-UHFFFAOYSA-N 364.471 0.637 30 40 FCEB CC[C@@H](O)CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1 95461724 DXMIZRUEKXAORK-GFCCVEGCSA-N 368.415 0.544 30 40 FCEB O=S(=O)(N[C@@H](Cc1ccccc1)/C(O)=N/C1CC1)N1CCOCC1 328653220 CCJLDYBSRTULID-HNNXBMFYSA-N 353.444 0.883 30 40 FCEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1 12311574 SEGFKUBWJSDYPU-GIDUJCDVSA-N 368.327 0.805 30 40 FCEB CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H](O)[C@H]4O[C@@H]4[C@]2(C)[C@@H]13 100999640 DGNOPGIIPQKNHD-IHJDYCBVSA-N 362.378 0.758 30 40 FCEB CC(=O)O[C@H]1[C@H]2O[C@H]2[C@H]2O[C@]2(COC(=O)c2ccccc2)[C@@H]1OC(C)=O 104081876 ASAWUXMEXFAFMU-RDEONCLASA-N 362.334 0.625 30 40 FCEB CO[C@H]1C[C@H](C(O)=Nc2cnccc2-n2cccn2)N(S(C)(=O)=O)C1 329876090 HLBAPKYAWUMILE-SMDDNHRTSA-N 365.415 0.904 30 40 FCEB CCOC(=O)[C@@]1(CC)C(=O)C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]1[C@@H]2[N+](=O)[O-] 100083572 SXNMWIPEGHXBQC-MZZAWFPRSA-N 371.302 0.311 30 40 FCEB CCOC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1 13115824 VCRWHFFSQUYIOM-FSAYJUFJSA-N 358.375 0.090 30 40 FCEB C=CCNC(=O)CN1CCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1 27559148 QMEVFIJQBCMOGZ-UHFFFAOYSA-N 360.458 0.937 30 40 FCEB Cn1c(=O)c2nnn(/N=C/c3ccc(Br)cc3)c2n(C)c1=O 2294348 VQIUGENLZUCXCP-VIZOYTHASA-N 363.175 0.473 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 34855399 WOGIDYBUUVHNSX-UHFFFAOYSA-N 357.863 0.949 30 40 FCEB COCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101120881 LOKKYDDFDVHOTQ-CAPFRKAQSA-N 351.366 0.923 30 40 FCEB COc1c(/C=N/Nc2nnc(C)n2N)cc(Br)cc1[N+](=O)[O-] 408720453 PQCXKONCPIJPMI-LHHJGKSTSA-N 370.167 1.426 30 40 FCEB Cn1c(N2C[C@H](c3ccccc3)[C@@H](C(=O)O)C2)c(C#N)c(=O)n(C)c1=O 595974430 XFKNGTSULNUHGX-KGLIPLIRSA-N 354.366 0.260 30 40 FCEB CN1CCc2c(C#N)c(NCCCN3CCOCC3)n3cnnc3c2C1 13721740 FEXVPPDBVDHBQJ-UHFFFAOYSA-N 355.446 0.723 30 40 FCEB CCOC(=O)[C@@H](C#N)[C@@H](c1ccc2c(c1)OCO2)N(CCO)CCO 1561584 YANPPBDLIQOQBK-XJKSGUPXSA-N 350.371 0.446 30 40 FCEB N#Cc1cc(C(=O)NS(=O)(=O)N2CCOCC2)ccc1N1CCCC1 72310660 UYGIWBSBCPOLGI-UHFFFAOYSA-N 364.427 0.465 30 40 FCEB N#Cc1ccnc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)c1 610908650 WKLPFHJJNQRPJI-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB CCN1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)O)C1 96064123 LHJYNCSULMKOHU-SJORKVTESA-N 356.426 0.721 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5206502 DELDXRJGFGEBGH-XJFZTKQQSA-N 368.480 0.973 30 40 FCEB O=C1C=CC(=O)[C@@]23C4C5[C@H]6[C@H]5[C@H]2n2c(=O)n(-c5ccccc5)c(=O)n2[C@@H]6[C@]143 105027159 WCWFAMDFOHIJEU-OVGUFWMDSA-N 359.341 0.097 30 40 FCEB CN1CCN(C(=O)[C@H]2C[C@H]3CN(C(=O)C4(C#N)CCCC4)C[C@H]2O3)CC1 1565549268 SWZUXIKPGZZFEU-HRCADAONSA-N 360.458 0.460 30 40 FCEB CCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC#N)CCN3C)cn1 1565549387 QLIIRAHJYHFJKC-UHFFFAOYSA-N 355.442 0.916 30 40 FCEB O=C1NC(=O)C2(O[C@H]3c4ccccc4C=CN3C3=C2C(=O)CC3)C(=O)N1 6576088 YIBOVELOZFZNHM-AWEZNQCLSA-N 351.318 0.724 30 40 FCEB C[C@H](O)C/C=C/C=C/C1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)CC1=O 1772591190 KRNGVPORWIRNLE-QQMNSWKASA-N 352.427 0.791 30 40 FCEB C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1 9910003 YLDIDCMAERRIBM-UHFFFAOYSA-N 351.428 0.734 30 40 FCEB C=C(Cl)CN(CCO)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12869038 OSZORWMYZBSFLJ-UHFFFAOYSA-N 350.806 0.718 30 40 FCEB C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC(=O)[C@@]5(C(=O)O4)[C@@H]2C(=O)C[C@@H]1[C@H]3O 100359474 RQBHRXSVHJZFCL-PIZIRWRKSA-N 358.390 0.999 30 40 FCEB Cn1c(N2CCCN(Cc3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O 14167241 FKHWRPDXOMINJI-UHFFFAOYSA-N 371.416 0.807 30 40 FCEB C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(C#N)c1 18360694 OLULNYNCTRVTFH-RISCZKNCSA-N 365.411 0.852 30 40 FCEB C[C@@H]1CN(S(=O)(=O)N2CCN(c3cccnc3C#N)CC2)C[C@@H](C)O1 577806629 YHNIKNVWRDKKTP-ZIAGYGMSSA-N 365.459 0.429 30 40 FCEB Cn1ccnc1[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 9337970 YDLPXUDKDWQFCS-AWEZNQCLSA-N 350.382 0.891 30 40 FCEB Cc1ccc(C(=O)/N=c2/sccn2C)cc1S(=O)(=O)NCC#N 58223038 FZUDWXFQDZNKEW-SAPNQHFASA-N 350.425 0.938 30 40 FCEB C/C(Cc1nc2ccccc2c(=O)n1N1CCOCC1)=N\N1CCOCC1 255188469 KBZLKZLOXXGMQO-RCCKNPSSSA-N 371.441 0.615 30 40 FCEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2C[C@@H](C)O)cc1 89895277 NQANGGGJRUYDDK-UKRRQHHQSA-N 350.440 0.974 30 40 FCEB C/C(=N\c1c(I)c(=O)n(C)c(=O)n1C)N(C)C 100256785 HAYVCCYELZNLFV-WUXMJOGZSA-N 350.160 0.300 30 40 FCEB Cc1ccc(-c2nnnn2[C@@H]2C/C(=N\NC(N)=S)[C@@H]3OC[C@@H]2O3)cc1 101094701 YYSSBGGIXORYLW-PTFXBKRRSA-N 359.415 0.524 30 40 FCEB C[C@H]1C=C(Br)C(=O)[C@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)O1 1570829 YRHNWQFYEBZVGE-PWCHPLFNSA-N 369.175 0.199 30 40 FCEB CC(=O)NC1=C(N(C)[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O 5495321 RFZSTDNNWWRUEK-LLVKDONJSA-N 362.407 0.532 30 40 FCEB CCOC(=O)[C@@]1(CC)C(=O)C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@@H]1[C@@H]2[N+](=O)[O-] 100083578 SXNMWIPEGHXBQC-XNRCQJMSSA-N 371.302 0.311 30 40 FCEB C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(C#N)c1 24761136 OLULNYNCTRVTFH-SMDDNHRTSA-N 365.411 0.852 30 40 FCEB COCCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387434 QPMHMLHYFXJZLD-UHFFFAOYSA-N 370.460 0.182 30 40 FCEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 101318896 ZADAVJOQAQAVIG-SAFUZZNQSA-N 354.453 0.965 30 40 FCEB COCC(=O)NCC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306139036 SNPZDBSKENGQAJ-MRXNPFEDSA-N 357.410 0.942 30 40 FCEB CCCn1c(N)c(N(CCOC)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O 6508152 JFKNMXAKSIFUMU-UHFFFAOYSA-N 371.397 0.694 30 40 FCEB C=CCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1 15673186 VFWDPIGTVOOVTB-DZKIICNBSA-N 350.463 0.952 30 40 FCEB biogenic,in-vitro C=CCNS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1 22626558 JXTCQCUJSHOYHU-UHFFFAOYSA-N 365.455 0.893 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2[C@@H](C)CCC[C@H]2C)c1=O 70015507 XZXXSHLKQFPLPT-OKILXGFUSA-N 362.430 0.333 30 40 FCEB C=C(C)Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(C)c(=O)n2C 3893383 MWIAMYUQDIHFFU-DJKKODMXSA-N 353.386 0.851 30 40 FCEB biogenic C=CCNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13722998 IZUVFFQCBLRTRV-UHFFFAOYSA-N 358.441 0.854 30 40 FCEB CO/N=[N+](\[O-])CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 100219308 IQMUTAWRTZRGEU-VKAVYKQESA-N 358.376 0.010 30 40 FCEB Cn1cc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)c(=O)n(C)c1=O 15335665 DBDCFVVTNSLRLS-UHFFFAOYSA-N 355.759 0.377 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)NCC)cc1 24977924 GVTXWIPUKFSPRT-UHFFFAOYSA-N 369.399 0.153 30 40 FCEB Cn1cccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3cnc(C#N)nc3)C[C@H]12 306140353 URAOFQMZDPDWCF-JGGQBBKZSA-N 352.398 0.568 30 40 FCEB CC(C)c1nc2n(n1)C[C@@H](/N=C(/O)N1CCc3c(ncn(C)c3=O)C1)CC2 330040317 CJISMQCTDCGVIR-LBPRGKRZSA-N 371.445 0.782 30 40 FCEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102591760 FFDKWZUYIKTIAD-LXIYXOSZSA-N 363.414 0.759 30 40 FCEB CC(=O)NC1=C(N2CC2(C)C)C(=O)C(NC(C)=O)=C(N2CC2(C)C)C1=O 104158951 KWGWVEKYUCKHTC-UHFFFAOYSA-N 360.414 0.022 30 40 FCEB C[C@@H]1O[C@]12C[C@@H](C)[C@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@@H]13 104004808 IAPHXJRHXBQDQJ-RJBDXBTLSA-N 351.399 0.404 30 40 FCEB O=C(NCC#CCN1CCOCC1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1 85470584 WHYIBXMDTYSAMK-UHFFFAOYSA-N 368.393 0.871 30 40 FCEB COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O 8559085 PFEPUHJVGOJDQR-ZDUSSCGKSA-N 371.393 0.442 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 101313609 UVJLNGHNFSOFQT-QVDVFPETSA-N 370.452 0.943 30 40 FCEB CCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCC)=C(N2CC2)C1=O 102843013 NXGVCPVLNVWSJF-UHFFFAOYSA-N 360.414 0.025 30 40 FCEB N=C(N)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccco1 5317335 GOKLMCLPXMCDON-RBFBNPFJSA-N 371.313 0.757 30 40 FCEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCC(NS(C)(=O)=O)CC1 11717577 ADCNBQVERTVOSD-LBPRGKRZSA-N 350.444 0.899 30 40 FCEB N#Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 12624629 SVFBRZFRLOZFJY-HNNXBMFYSA-N 361.423 0.277 30 40 FCEB N#CC1(C(=O)N2CCOC[C@]3(C[C@H](Cn4cnnc4)CO3)C2)CCCC1 1565550309 YJNZOHGJNWMRTD-QAPCUYQASA-N 359.430 0.996 30 40 FCEB N#CC1(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)CCCC1 4493258 MKBIEUPCUNBOSH-UHFFFAOYSA-N 354.366 0.961 30 40 FCEB Cc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1 4611110 ZRNRXCSMFRBTSK-LDADJPATSA-N 373.417 0.892 30 40 FCEB C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 24458925 PXJHXYFYNJNEKT-UHFFFAOYSA-N 365.455 0.845 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@H](C/N=C\c1ccccc1O)/N=C/c1ccccc1O 104055335 FQWXCFJNNNZYLV-VKJGIXFBSA-N 358.394 0.719 30 40 FCEB Cn1c(CN2CCN(Cc3ccc(C#N)cc3)CC2)cc(=O)n(C)c1=O 22834518 NDXKBSDZCBYIIY-UHFFFAOYSA-N 353.426 0.273 30 40 FCEB N#CC1(C#N)[C@H]2[C@@](O)(c3ccc(Br)cc3)N(N)C(=N)[C@]21C#N 36556579 VHDIOPZWFOFSNB-SWHYSGLUSA-N 357.171 0.934 30 40 FCEB CN1CCN(c2oc(-c3ccc(S(=O)(=O)N(C)C)o3)nc2C#N)CC1 71284993 OPBFPJYMUPOIMH-UHFFFAOYSA-N 365.415 0.808 30 40 FCEB CN(C1CN(c2nccnc2C#N)C1)[C@@H]1CCN(CC(F)(F)F)C1=O 1776008413 DHRFQFHSKRUNPW-GFCCVEGCSA-N 354.336 0.632 30 40 FCEB COC(=O)CC[C@@H](NC(=S)N/N=C(\C)c1ccccn1)C(=O)OC 5811859 LYXQTZMJTROGIT-SGEFVQMOSA-N 352.416 0.765 30 40 FCEB CCCn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 6162546 TVOSDMMEGGFNOV-UHFFFAOYSA-N 367.369 0.602 30 40 FCEB N/C(=N/CC1CCS(=O)(=O)CC1)N1CCN(c2nccs2)CC1 97021593 MLMOVCCHFZYAHS-UHFFFAOYSA-N 357.505 0.405 30 40 FCEB CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1ccc(F)cc1C#N 591614299 UAPBIQPZXXSOAM-OAHLLOKOSA-N 355.391 0.613 30 40 FCEB O=C1NC(=O)C(=NNc2ccc(I)cc2)C(=O)N1 4179709 RBDNFOKCTWMENJ-UHFFFAOYSA-N 358.095 0.425 30 40 FCEB Cc1ccc(-c2nnnn2[C@@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@H]2O3)cc1 105261047 YYSSBGGIXORYLW-YULMVQMKSA-N 359.415 0.524 30 40 FCEB COc1cc(/C=N/NC2=NNC(=N)Cc3ncnn32)cc(OC)c1OC 8694828 ZMTOFOGNPSLMJQ-CNHKJKLMSA-N 358.362 0.170 30 40 FCEB C#CCNC(=O)CCNC(=O)NCCS(=O)(=O)Cc1ccccc1 58159702 XCGGTVVFZAWPGO-UHFFFAOYSA-N 351.428 0.040 30 40 FCEB CSCC[C@H](NC(C)=O)C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225801629 WXTUIDWQGXZLQK-STQMWFEESA-N 363.443 0.586 30 40 FCEB CC1=CC(=O)/C(=C\Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)C(=O)O1 1547201069 UIQAOUOSCCWBDD-NTEUORMPSA-N 355.350 0.584 30 40 FCEB CC(=O)n1c(=O)c2cc3c(=O)n(-c4cccc(C#N)c4)c(=O)c3cc2c1=O 1622921 HOGQMAJDYMOZDI-UHFFFAOYSA-N 359.297 0.433 30 40 FCEB CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)NC(=O)NC1 8751081 FAUQELMKOYHJCL-NSHDSACASA-N 373.365 0.999 30 40 FCEB Cc1oc([C@H](O)[C@H](O)[C@@H](O)CO)cc1C(=O)OCc1ccccc1C#N 12611920 FSJUDZOSORLKDL-UAGQMJEPSA-N 361.350 0.564 30 40 FCEB C=CCOC(=O)CN1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2 72325805 KJHSLBTZPBTFTF-UHFFFAOYSA-N 351.428 0.912 30 40 FCEB N#CCNC(=O)[C@H]1CC[C@H](CNC(=O)CNC(=O)c2ccccc2)CC1 101449060 ABACBOBIJKLPFL-FZNQNYSPSA-N 356.426 0.979 30 40 FCEB CCCCCCCCC(=O)NC1=NCN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)N1 214678680 ZUYUECOTQVRRHV-IPYPFGDCSA-N 370.450 0.660 30 40 FCEB COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)NC(=S)NC(=O)[C@H]1C#N 6384903 OGVIILSLXXJOCA-BMIGLBTASA-N 365.798 0.969 30 40 FCEB Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 8412547 FKQSFWPXRNLMGT-UHFFFAOYSA-N 371.422 0.803 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O 5741430 SDHTXBWLVGWJFT-HHOPUGMWSA-N 364.438 0.376 30 40 FCEB NC(=O)C1=C(O)C[C@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O 8651866 ZXFCRFYULUUSDW-JCULFZFRSA-N 371.345 0.581 30 40 FCEB N#Cc1ccccc1N1CCN(C(=O)CN2CCCC[C@@H](O)C2=O)CC1 591700994 CCLIPCQOPPUYFY-QGZVFWFLSA-N 356.426 0.580 30 40 FCEB COc1ccc(CN(C)C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 48326350 MFEIWLPCARDMOQ-UHFFFAOYSA-N 368.393 0.884 30 40 FCEB N#Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)s2)cc1 16091639 ANCXRUUEVKIOCG-UHFFFAOYSA-N 357.438 0.746 30 40 FCEB N#Cc1ccncc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 94164200 ANKOSPVJCWJORM-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB N#Cc1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=O 20517865 CGOOBMZFTRIDGR-UHFFFAOYSA-N 365.393 0.603 30 40 FCEB aggregator CC(=O)Nc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 31628455 VVQASIATDZMUTK-NVMNQCDNSA-N 369.385 0.375 30 40 FCEB NC(=S)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCC1 4477724 LSPGHHYKULFKOI-BOPFTXTBSA-N 355.445 0.010 30 40 FCEB C=CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1 4569464 OJSDVZSIXLPTGP-NSHDSACASA-N 357.457 0.320 30 40 FCEB CCN(C[C@@H]1COc2ccccc2O1)c1c(C#N)c(=O)n(C)c(=O)n1C 13016475 FCOHALKPOHPSJX-GFCCVEGCSA-N 356.382 0.622 30 40 FCEB CC[C@@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1 35455839 ZMOXNUGOJSHBRR-UWYXPNJQSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro CNC(=O)C/C(N)=N/OCC(=O)N1CCc2cc(OC)c(OC)cc2C1 75093878 MWPVEGPUUIALTD-UHFFFAOYSA-N 364.402 0.013 30 40 FCEB O=C1C=CC(=O)[C@@]23C4C5[C@H]6[C@@H]5[C@@H](n5c(=O)n(-c7ccccc7)c(=O)n5[C@H]62)[C@]143 105027153 WCWFAMDFOHIJEU-OFUAFVKMSA-N 359.341 0.097 30 40 FCEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)[C@H](O)[C@@H]1O)[C@@H]2[C@H]3C(=O)O 253393607 PVXFGQIIGNNJHW-JJSDMRAYSA-N 364.394 0.078 30 40 FCEB endogenous,in-man Cc1nsc(N2CCN(C(=O)Cn3c(C)cc(O)cc3=O)CC2)c1C#N 291016281 CZQKALMGGVOMMQ-UHFFFAOYSA-N 373.438 0.848 30 40 FCEB C[C@H](C(=O)NC1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C 6975701 FFNRAAPDHZCYLK-LLVKDONJSA-N 358.402 0.337 30 40 FCEB CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)Cc3ccccc3CC#N)C2)C1 685942628 QBMFHHJNNZTYDC-HNNXBMFYSA-N 354.410 0.100 30 40 FCEB CS(=O)(=O)N1CC2(CN(C(=O)C3(C#N)CCCC3)C2)c2nccnc21 1565555869 RJXIYPISMPDWCK-UHFFFAOYSA-N 361.427 0.420 30 40 FCEB CN1CCN(C(=O)[C@@H]2C[C@H]3CN(C(=O)C4(C#N)CCCC4)C[C@H]2O3)CC1 1565549267 SWZUXIKPGZZFEU-ARFHVFGLSA-N 360.458 0.460 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(NS(C)(=O)=O)cc2)C1=O 6590843 ZUERDKAMIQDKMT-UHFFFAOYSA-N 365.367 0.218 30 40 FCEB N#Cc1ccc(CN2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)cc1 14085199 DANHHVWIFLTMPU-UHFFFAOYSA-N 370.453 0.841 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309780 XNXNVOBORRALCU-ANCGPMQFSA-N 358.485 0.918 30 40 FCEB Cc1ccc(C(=O)NC2CCN(C(=O)Cn3cnc(C#N)n3)CC2)s1 330221232 LNMGIDZEZHANIF-UHFFFAOYSA-N 358.427 0.941 30 40 FCEB CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5105270 TXNNQVGUHWYSSM-VYHVBIQSSA-N 359.386 0.293 30 40 FCEB in-vitro C#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326643 SYJDLZBEADDNGB-ORAYPTAESA-N 355.394 0.656 30 40 FCEB CC(=O)C1=C(C(=O)O)O[C@H]2[C@H](O)[C@]3(O)CCCC[C@H]3[C@@](C)(C1=O)[C@@H]2C 2332242466 TZCUQMVBIWSBEP-OIRKZBHPSA-N 352.383 0.820 30 40 FCEB CC1=C[C@@H]2C(=O)C=C(C(=O)NCc3ccc(S(N)(=O)=O)cc3)O[C@H]2C=C1 12062701 MTABOQVMKLFDBX-ZBFHGGJFSA-N 374.418 0.934 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(C(=O)OC)ccc2C)c1=O 14075661 OFAQGUADSWYUBO-UHFFFAOYSA-N 370.365 0.635 30 40 FCEB COc1ccc(C(=O)NCc2nnc(SCC(=O)NO)n2C)cc1 4270215 NWMXOGBIBLOMAP-UHFFFAOYSA-N 351.388 0.351 30 40 FCEB C=C(C)Cn1c(S[C@@H](C)C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C 96306377 AKSHHWOGYJIFKH-VIFPVBQESA-N 352.416 0.663 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1 101318806 VEZYMFDICNHBLE-MMEFHMBZSA-N 370.452 0.943 30 40 FCEB CS(=O)(=O)N1CC[C@H](C/N=C(/O)N2CCOC[C@@H](C3CCC3)C2)C1 330192705 ACKXHQJNRCXADO-HIFRSBDPSA-N 359.492 0.930 30 40 FCEB N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1ccc(O)cc1 1532360 YARKMNAWFIMDKV-GOSISDBHSA-N 369.421 0.952 30 40 FCEB in-man CCOC(=O)[C@H](C#N)[C@H](c1ccc2c(c1)OCO2)N(CCO)CCO 1561587 YANPPBDLIQOQBK-CJNGLKHVSA-N 350.371 0.446 30 40 FCEB Nc1nonc1C(=O)NCC/N=C/c1cc(Br)ccc1O 2249373 LXMBLEOWKRZRSW-GIDUJCDVSA-N 354.164 0.969 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5206496 DELDXRJGFGEBGH-HJPHCXOUSA-N 368.480 0.973 30 40 FCEB COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 9577587 OZCMJXGKYITWAU-CQAQQOGRSA-N 354.453 0.965 30 40 FCEB CN1CCCN(CCC(N)=O)CCN(C)CCCN(CCC#N)CC1 68606252 UCCDESQWDMSOKU-UHFFFAOYSA-N 352.527 0.037 30 40 FCEB biogenic CN(C)/C=C(\C=[N+](C)C)c1[nH]nc(/C(C=[N+](C)C)=C\N(C)C)c1[N+](=O)[O-] 105727752 UUGPFMXRLMWUGZ-UHFFFAOYSA-N 363.466 0.809 30 40 FCEB C[C@H](C(=O)N(C)C1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C 7029262 KJUXOJFJQSWPKF-GFCCVEGCSA-N 372.429 0.680 30 40 FCEB COCCOC(=O)c1sc2nc(Cn3cnc(C#N)n3)[nH]c(=O)c2c1C 14143606 NNOJJIHNPHGRMR-UHFFFAOYSA-N 374.382 0.608 30 40 FCEB N#Cc1cn(C2CC2)c(=O)n(Cc2cc(=O)n3cc(Cl)ccc3n2)c1=O 29750532 YZQLUWXLDOQBMQ-UHFFFAOYSA-N 369.768 0.926 30 40 FCEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cn2c(=O)oc3ccccc32)C1 225800368 LYYWPBYRWDYPQW-GFCCVEGCSA-N 365.349 0.936 30 40 FCEB CCc1nnc(N/N=C/c2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])n1N 408720291 KWVVTUVUUIOFQW-FRKPEAEDSA-N 363.334 0.842 30 40 FCEB N#Cc1cccnc1N1CCN(c2ccc(N3CCOCC3)nn2)CC1 1888849390 HKSIFJBEGMQENM-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1[C@H]1CCS(=O)(=O)C1 9669957 MWXUNIPMCRGQLT-BDAKNGLRSA-N 373.460 0.042 30 40 FCEB C=CCc1ccc(OCC(=O)N(CC(=O)OC)CC(=O)OC)c(OC)c1 68302867 QVWYERLYQKFHLB-UHFFFAOYSA-N 365.382 0.977 30 40 FCEB O=C[C@]12[C@H]3[C@H]4[C@H]([C@@H]5[C@H]1[C@H]3[C@]5(Br)C41OCCO1)C21OCCO1 103926610 OQPHQSHULHNIFS-BDMKZUCWSA-N 355.184 0.557 30 40 FCEB C=CCNS(=O)(=O)c1ccc(C(=O)OCCN2CCCC2=O)cc1 50718133 USIIZMKNMGANOS-UHFFFAOYSA-N 352.412 0.930 30 40 FCEB Cn1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(C#N)c(=O)n(C)c1=O 14197977 DLUNOMFENLBRJZ-UHFFFAOYSA-N 364.409 0.150 30 40 FCEB Cn1c(=O)c2c(ncn2CC(=O)OCc2ccccc2C#N)n(C)c1=O 6652689 XPSVHOOTMOQDFS-UHFFFAOYSA-N 353.338 0.049 30 40 FCEB C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N(C)Cc1cccc(C#N)c1 26325191 XSBOHHXDSJLHBX-LLVKDONJSA-N 355.398 0.241 30 40 FCEB CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 32508448 TVYRLHPKGVFOTK-HLRYHHLYSA-N 363.461 0.238 30 40 FCEB CCOC(=O)C1=C(N)N=C([C@@H](C#N)C(=O)OCC)[C@@H](C(=O)OCC)C1 35182986 DOZYLHANTHNZSA-GXSJLCMTSA-N 351.359 0.447 30 40 FCEB O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O 2668749 VTVWTZFYBVVYTF-WOVPGWDMSA-N 373.394 0.680 30 40 FCEB Cc1cccc(OCCNC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 23149719 UNAMAIBFTIUVHR-UHFFFAOYSA-N 368.393 0.720 30 40 FCEB C#CCCC1(CCC(=O)N[C@H](C)Cn2cnc3c(cnn3C)c2=O)N=N1 1615612574 HKXBTBPUWZTIEB-GFCCVEGCSA-N 355.402 0.990 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3C(=O)O)n2C)n(C)c1=O 2043814 LYTUKZARIFHVIZ-CAOOACKPSA-N 356.342 0.115 30 40 FCEB in-vitro O=C(O)CNC(=O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4337571 VPKCLIDYXFKSPK-GSAHXOTQSA-N 360.395 0.864 30 40 FCEB C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@H]1C(C)(C)CC[C@H]2O 299846472 SDHTXBWLVGWJFT-BSOIDPLKSA-N 364.438 0.376 30 40 FCEB N#Cc1ncccc1N1CCN(c2nccc(N3CCOCC3)n2)CC1 1889109994 QIJWLFLIWJRIFV-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB Cc1nn(C)c(C)c1CNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O 101696566 FJYPXFKIOJNBIP-UHFFFAOYSA-N 356.430 0.281 30 40 FCEB C[C@@H]1CN(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 26776579 XVXAIPMBCLICJW-ZIAGYGMSSA-N 365.459 0.429 30 40 FCEB Cc1ccc(S(=O)(=O)N[C@H](C(=O)ON2C(=O)CCC2=O)C(C)C)cc1 2376527 UQDQLIWBWGQZQS-HNNXBMFYSA-N 368.411 0.905 30 40 FCEB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1C#N 5688305 JCRWBLXXXJALME-GFCCVEGCSA-N 366.399 0.596 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245318926 XNXNVOBORRALCU-DUTUXLENSA-N 358.485 0.918 30 40 FCEB COc1c(O)c(Br)cc(/C=N/Nc2nncn2N)c1[N+](=O)[O-] 408729697 IEUUKRSZNQOXIP-QLKAYGNNSA-N 372.139 0.823 30 40 FCEB CC(C)c1nc(N2CCN(C(=O)CNCCO)CC2)c(C#N)c2c1CCC2 6764447 AYQNYQJDPFEUAD-UHFFFAOYSA-N 371.485 0.796 30 40 FCEB CN(C)C(=O)[C@H]1CCCN1CCCNS(=O)(=O)c1ccc(C#N)cc1 58232260 IDQGIGKPVOFOPG-MRXNPFEDSA-N 364.471 0.779 30 40 FCEB O=C(ON1C(=O)CCC1=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 97957192 JIEIEBFZWZWOHH-UHFFFAOYSA-N 366.395 0.695 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306676 VMKVKSZNZXDWIV-QVDVFPETSA-N 354.453 0.930 30 40 FCEB C/C(=N/Nc1ncc(/C(C)=N/NC(=N)N)c(C)n1)c1cnc(NN)nc1C 104241936 WCBDPEPNIIYFQK-BCTCXFRGSA-N 370.425 0.212 30 40 FCEB CS(=O)(=O)OC[C@@H]1OC(c2ccccc2)O[C@@H]1COS(C)(=O)=O 104386870 WNWIMGHYIRJHFG-FUNVUKJBSA-N 366.413 0.422 30 40 FCEB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 21488996 RICDAQYPOCVVAD-UHFFFAOYSA-N 350.444 0.903 30 40 FCEB N#Cc1cccnc1N1CCC(CNC(=O)C(=O)NC[C@H]2CCCO2)CC1 70897108 LTOCDQTWRWCORO-MRXNPFEDSA-N 371.441 0.581 30 40 FCEB C=C1C(=O)[C@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](O)[C@@]5([C@H](O)O4)[C@H]2[C@H](O)C[C@@H]1[C@@H]3O 100359282 RYEFZQVSHQBOCF-XZHYARMZSA-N 364.438 0.374 30 40 FCEB C=CCNC(=O)CN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 21842958 OXVFIXVPOSQLOK-INIZCTEOSA-N 351.422 0.485 30 40 FCEB COc1cccc(CN(C)C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 31457073 RZIBOSNMLUKPBZ-UHFFFAOYSA-N 368.393 0.884 30 40 FCEB C=CCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(CC=C)C(=O)[C@H]43)[C@H]2C1=O 169296259 IDNKCKJFYXTYIW-UDRKCNRUSA-N 352.390 0.623 30 40 FCEB C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9449735 JGWFWMFJTVMGGI-UHFFFAOYSA-N 367.427 0.660 30 40 FCEB CN1CCC[C@@H]1C(=O)N1CCN(Cc2cnc3ccc(C#N)cn23)CC1 93821066 TVCIXJZOGDNMCB-QGZVFWFLSA-N 352.442 0.944 30 40 FCEB N#Cc1cccc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c1 95999026 WRTJSOSKQHHXOT-INIZCTEOSA-N 363.439 0.825 30 40 FCEB COc1ccccc1N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 11490465 ZBYYBLJDLMKZQR-UHFFFAOYSA-N 355.398 0.291 30 40 FCEB COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1O 20636217 FEZCPNCJJIWVFB-UHFFFAOYSA-N 353.338 0.467 30 40 FCEB CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O 95871131 RQWIFFZBWFOWSZ-AHMITGRASA-N 374.411 0.753 30 40 FCEB C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 103635846 VTZRUMKJVGFNAZ-QMTHXVAHSA-N 350.327 0.269 30 40 FCEB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCCC#N)C1=O 31748692 MZGDBYHGNQCEGA-GOSISDBHSA-N 372.381 0.645 30 40 FCEB C#CCNCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCCOC 34863173 MCJPCVQMIDMOSO-UHFFFAOYSA-N 353.400 0.120 30 40 FCEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCN4CCOCC4)c3nc12 20533328 WIRGKDVHTWFQSD-UHFFFAOYSA-N 365.393 0.522 30 40 FCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)cc1F 591632172 AIYYFVKRLXCCSG-WQVCFCJDSA-N 353.419 0.963 30 40 FCEB COC(=O)[C@H](NC(=O)CCCOc1ccc(C#N)cc1OC)[C@@H](C)O 95945611 NGGSFUNHGGGPSG-BDJLRTHQSA-N 350.371 0.764 30 40 FCEB COCCNC(=O)c1cnc2n1C[C@H](NC(=O)C1(C#N)CCCC1)CC2 1614937937 OKQWNVILPFMSGM-CYBMUJFWSA-N 359.430 0.774 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155668 NYLNHNDMNOPWAZ-MLONCLLVSA-N 372.458 0.533 30 40 FCEB biogenic,in-vitro Cn1c(/C=C/C(=O)c2ccc(OCC#N)cc2)nc2c1c(=O)[nH]c(=O)n2C 58063632 DMBMHMOFVNSLDK-BQYQJAHWSA-N 365.349 0.759 30 40 FCEB CC(=O)C(=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(C)=O 4194522 ASHZIWKXBSFHEJ-UHFFFAOYSA-N 353.400 0.653 30 40 FCEB CS(=O)(=O)NC1CCN(CCC(=O)Nc2sccc2C#N)CC1 12774515 MZZRMURQXUIDRD-UHFFFAOYSA-N 356.473 0.962 30 40 FCEB COC(=O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1 13686923 MDYIIEVMKVCVON-LDADJPATSA-N 350.444 0.603 30 40 FCEB O=C(O)COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1 6241237 IOPFSCUJXIQNEY-UWJMNNEMSA-N 351.340 0.546 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(-c3ccco3)on2)c1=O 32765059 XZDKWMJANKFKRQ-UHFFFAOYSA-N 356.338 0.840 30 40 FCEB N#Cc1ccccc1OCC(=O)NCc1ccc(S(N)(=O)=O)s1 43949332 OATKKRPMWLPARV-UHFFFAOYSA-N 351.409 0.962 30 40 FCEB CN(C)C(=O)N1CCN(C(=O)C2(C#N)CCCC2)C[C@@]2(CNC(=O)C2)C1 1614940584 RBIDCQTXMAWGLR-QGZVFWFLSA-N 361.446 0.402 30 40 FCEB C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 9762649 YAFRHDVGDJLRSQ-UHFFFAOYSA-N 367.427 0.353 30 40 FCEB C=C(C)Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C 3893384 VROCRQAIXUVXEM-DJKKODMXSA-N 353.386 0.851 30 40 FCEB CCOC(=O)C1=C(COC(=O)COc2ccccc2C#N)NC(=O)N[C@@H]1C 12875065 VMJVZGRAFOMXTH-LLVKDONJSA-N 373.365 0.999 30 40 FCEB N=C(N)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccco1 17213164 GOKLMCLPXMCDON-GHOUAXAESA-N 371.313 0.757 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(CC(C)C)CN2)cc1OC 40387071 OLEIJSQULJAVGG-UHFFFAOYSA-N 356.448 0.814 30 40 FCEB C1C[C@H](CN(C[C@@H]2CO2)C[C@@H]2CO2)C[C@@H](CN(C[C@@H]2CO2)C[C@@H]2CO2)C1 103844036 HASUCEDGKYJBDC-VTYCOLDWSA-N 366.502 0.992 30 40 FCEB CCS(=O)(=O)N1CC[C@@]2(CN(C)/C(=N/c3ccccc3)O2)[C@@H](O)C1 257212767 CEWVDSNMKXKKDX-HFSVEIIISA-N 353.444 0.791 30 40 FCEB CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5105274 TXNNQVGUHWYSSM-XZBIERFOSA-N 359.386 0.293 30 40 FCEB in-vitro N#Cc1c2n(c(=O)n(CC(=O)N3CCc4ccccc4C3)c1=O)CCC2 6646973 CCCYMGRYKMWJNL-UHFFFAOYSA-N 350.378 0.413 30 40 FCEB Cc1nn(CC(=O)NC[C@H]2COc3ccccc3O2)c(=O)c(C#N)c1C 7385237 CSSSTLOICUKWEM-ZDUSSCGKSA-N 354.366 0.688 30 40 FCEB Cc1nc(S(=O)(=O)NCCC(=O)NCc2ccc(C#N)cc2)cn1C 58341812 CWLDRLZEQWTEAK-UHFFFAOYSA-N 361.427 0.585 30 40 FCEB COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 91690398 HCPPIIPHZOMSSL-UHFFFAOYSA-N 365.349 0.540 30 40 FCEB C[C@H]1CC(=O)[C@@H]2[C@@]3(O)C(=O)c4cccc(O)c4[C@@H]4O[C@@]43[C@@H](O)C[C@]2(O)C1 36378602 FXOBIDROVMXPBW-CGHXROHNSA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro C=CCOC[C@@H]1c2nnn(C)c2CCN1S(=O)(=O)c1cn(C)cn1 96045275 LPIFTWYFIKTKNE-GFCCVEGCSA-N 352.420 0.039 30 40 FCEB N#Cc1ncn(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 14144371 VBVJZWVRHSZMMG-UHFFFAOYSA-N 363.399 0.250 30 40 FCEB COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1[N+](=O)[O-] 16227651 LVVWCDAWHVUMBN-XPWNQWCVSA-N 352.328 1.000 30 40 FCEB C[C@H](C#N)CN(C)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1 58175182 SWTAPRFEEUJKHU-LLVKDONJSA-N 356.473 0.984 30 40 FCEB N#Cc1cccc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)n1 612799916 VXXBKSYWNCIWMQ-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)c1 6085637 XBGQCTVTCXCEJK-UHFFFAOYSA-N 373.390 0.882 30 40 FCEB CC(C)n1cnc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c1 225805511 OUXJWTXGDIBMLI-LBPRGKRZSA-N 362.415 0.968 30 40 FCEB N#CC1(NC(=O)CSc2n[nH]c(=O)n2C[C@H]2CCCO2)CCCC1 8937818 WZLBIHOGPABPPC-LLVKDONJSA-N 351.432 0.795 30 40 FCEB NC(=O)c1cncc(C#CC2(NC(=O)CN3CCCC3=O)CCCCC2)c1 12224540 QWBQAZVDTVCAIM-UHFFFAOYSA-N 368.437 0.974 30 40 FCEB CC(C)n1nc(CNC(=O)CC#N)c2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565548330 XQDARFYVQWQLAJ-UOIKSKOESA-N 371.441 0.771 30 40 FCEB COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)NC(=S)NC(=O)[C@H]1C#N 6385053 OGVIILSLXXJOCA-MEBBXXQBSA-N 365.798 0.969 30 40 FCEB COCCN1C(=O)C(=O)/C(=C(/C)NCCO)[C@H]1c1cccc([N+](=O)[O-])c1 101545681 RTVSKAWXDULHBJ-QKXCFHHRSA-N 363.370 0.550 30 40 FCEB CC(=O)N[C@@H]1C(O)=C(O)[C@@H](CO)O/C1=N\OC(=O)Nc1ccccc1 1560405153 CMMUWZNXIJPBDB-XRIVAGQSSA-N 351.315 0.772 30 40 FCEB N#CC1(C(=O)N2CCO[C@@]3(COCCN(c4cnccn4)C3)C2)CCCC1 1565555714 GAZZMQAFXDTCRP-LJQANCHMSA-N 371.441 0.995 30 40 FCEB CCc1nnc2ccc(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)nn12 1888900810 JKKYVPTVLTUCDZ-BETUJISGSA-N 361.413 0.921 30 40 FCEB CN(C)CC(=O)N1CCC[C@]2(COCCN(c3cccc(C#N)n3)C2)C1 96229103 PJIWESWGWHKOON-LJQANCHMSA-N 357.458 0.960 30 40 FCEB C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCOC)c1=N 100627901 KORVDOMSSJCRID-UHFFFAOYSA-N 367.409 0.999 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 5325379 VTZREMWVJMIBMX-QQOGMKOOSA-N 370.452 0.943 30 40 FCEB N#Cc1nccnc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 78022684 LAKGFAJOAUBZNN-UHFFFAOYSA-N 352.402 0.301 30 40 FCEB Cc1nc(SCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)c(C#N)c(C)c1C 9113991 UFQIRVPSALLCAI-UHFFFAOYSA-N 359.411 0.823 30 40 FCEB N#Cc1cccnc1N1C[C@H]2COCC[C@@]2(C(=O)N2CCC(O)CC2)C1 685940382 IBSGELBRWNORNR-HNAYVOBHSA-N 356.426 0.779 30 40 FCEB CCN=c1ccnc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)[nH]1 1889111324 JDHTVZPPSXBTGK-UHFFFAOYSA-N 365.441 0.996 30 40 FCEB C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)cc1 22228143 HQJCIZUIDOYLGZ-UHFFFAOYSA-N 367.471 0.678 30 40 FCEB COC(=O)C(=O)[C@@H]1CSC2=C(CS(=O)(=O)c3ccccc32)C1=O 1589609 JXVQOHFSFCWZRH-SECBINFHSA-N 352.389 0.859 30 40 FCEB CCn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C 8837365 DIIQFMSZTIECHO-RQZCQDPDSA-N 371.357 0.808 30 40 FCEB CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)OCC)n(-c2ccccc2)c1=O 13115807 LDKXBRZHMUJFNS-OOERXGCTSA-N 372.402 0.480 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 35973990 ZQKVIKYKAWPEJN-UHFFFAOYSA-N 351.472 0.912 30 40 FCEB NC(=S)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 408742053 OYSGUTXNBORNQN-PDMWYYABSA-N 355.832 0.523 30 40 FCEB COc1ccc([C@H]2C[C@@H](Cn3cc(C#N)c(=O)n(C)c3=O)ON2C)cc1 4091305 HTQPNFPOZPISAD-JKSUJKDBSA-N 356.382 0.804 30 40 FCEB N#Cc1cccc(S(=O)(=O)N2CSC[C@H]2C(=O)N2CCOCC2)c1 26970411 BAWWREILXYDDHO-AWEZNQCLSA-N 367.452 0.481 30 40 FCEB C[C@@H](C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)N1CCOCC1 58171688 KEXPFGHYXQMSAR-ZDUSSCGKSA-N 359.430 0.793 30 40 FCEB CNS(=O)(=O)c1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1 103555881 QCPSBUSABBTYMQ-CYBMUJFWSA-N 358.379 0.951 30 40 FCEB CN(C)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575424610 UNEZISXWKQBKTP-CQSZACIVSA-N 371.484 0.298 30 40 FCEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C[C@@H](C)O)cc1 89895269 NQANGGGJRUYDDK-HIFRSBDPSA-N 350.440 0.974 30 40 FCEB O=[N+]([O-])c1c(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)cccc1C(F)(F)F 16384132 KJIHJHBCFVRXFX-YPXKINBLSA-N 353.253 0.086 30 40 FCEB O=C1CS/C(=N\N=C\c2ccc(/C=N/N=C3\NC(=O)CS3)cc2)N1 104230284 WMURMDOSSXRSBG-IAGONARPSA-N 360.424 0.792 30 40 FCEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(N)=O 409402488 FLGKHMKFIMGFSM-KUDNYVPYSA-N 369.377 0.700 30 40 FCEB CCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 4816061 TYFKFZRMEPQTDA-GRSHGNNSSA-N 356.386 0.995 30 40 FCEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)n1 9435147 OAAPVASPKVKYLU-BKUYFWCQSA-N 373.398 0.671 30 40 FCEB COC(=O)[C@@H](NC(=O)CCCOc1ccc(C#N)cc1OC)[C@@H](C)O 95945609 NGGSFUNHGGGPSG-BZNIZROVSA-N 350.371 0.764 30 40 FCEB CC(C)N1CCN(/C(O)=N/[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)CC1=O 329338993 NIYUIBIVLJVVCI-CZUORRHYSA-N 373.475 0.189 30 40 FCEB C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14159724 ZAFKSNZHPVVWRO-UHFFFAOYSA-N 365.411 0.107 30 40 FCEB CN(CC#CCNC(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccccc1 85470607 NRHMUWZBTWTZRF-UHFFFAOYSA-N 354.410 0.178 30 40 FCEB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(S)S 4773037 ZQRYGOWQLQGPMT-SRVKXCTJSA-N 368.429 0.530 30 40 FCEB CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 38330968 GFSIAMLCYWUXII-NBVRZTHBSA-N 366.399 0.562 30 40 FCEB C=CCN[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 7004706 CEDOGNDKAIGNPX-ZDUSSCGKSA-N 353.444 0.810 30 40 FCEB CC1=C[C@H]2C(=O)C=C(C(=O)NCc3ccc(S(N)(=O)=O)cc3)O[C@H]2C=C1 12062700 MTABOQVMKLFDBX-HOCLYGCPSA-N 374.418 0.934 30 40 FCEB COc1ccc(CN[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1C#N 83952969 ITXKISGBVGCHHV-QGZVFWFLSA-N 358.442 0.590 30 40 FCEB C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O 250807440 RYEFZQVSHQBOCF-MGCUZEMYSA-N 364.438 0.374 30 40 FCEB CNS(=O)(=O)c1cccc([C@H](C)NC(=O)N2CCO[C@H](C#N)C2)c1 264424928 VQPKZFOXHGBEHO-WCQYABFASA-N 352.416 0.590 30 40 FCEB Cn1c(=O)[nH]c(=O)c2c1nc(N=[N+]=[N-])n2C[C@@H](O)COCc1ccccc1 13510759 MUZJURPLMGUJBD-LLVKDONJSA-N 371.357 0.943 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2sc3c(c2C#N)CCC3)c1=O 31794434 IIPSBLMVYLHCRJ-UHFFFAOYSA-N 369.406 0.962 30 40 FCEB CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O 95871130 RQWIFFZBWFOWSZ-PLTLITPRSA-N 374.411 0.753 30 40 FCEB COCCNC(=O)c1cnc2n1C[C@@H](NC(=O)C1(C#N)CCCC1)CC2 1565555717 OKQWNVILPFMSGM-ZDUSSCGKSA-N 359.430 0.774 30 40 FCEB C[C@@H]1NC(=S)N(c2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O 15569599 OKMRZFWYRIHRRY-VIFPVBQESA-N 352.441 0.767 30 40 FCEB Cc1nn(-c2ccccc2)c(O)c1/C=N\CCNC(=O)c1nonc1N 100371123 IKEQGORPPICDON-NVMNQCDNSA-N 355.358 0.700 30 40 FCEB Cc1noc(CNC(=O)CCN/C=C2/C(=O)Oc3ccccc3C2=O)n1 1547201078 UWPPAAMHAYLRTH-XYOKQWHBSA-N 356.338 0.660 30 40 FCEB CCOC(=O)[C@H](C#N)[C@@H](c1ccc2c(c1)OCO2)N(CCO)CCO 1561585 YANPPBDLIQOQBK-CZUORRHYSA-N 350.371 0.446 30 40 FCEB CC(=O)NC1=C(N(C)[C@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O 5495323 RFZSTDNNWWRUEK-NSHDSACASA-N 362.407 0.532 30 40 FCEB OC[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 16948661 IDHRGTCAHGXMFL-NSZYJRDBSA-N 357.819 0.936 30 40 FCEB C#CCn1cc(CN(C)S(=O)(=O)C2CN(C(=O)c3ccccc3)C2)cn1 96000301 DNKDPDNBNHJGOS-UHFFFAOYSA-N 372.450 0.803 30 40 FCEB C=C(C)Cn1c(N2CCN(C(=O)CCC)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260207 HXBGHWGGZAPXQO-UHFFFAOYSA-N 374.445 0.448 30 40 FCEB C#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 72326776 HCDKSZSHZWKFJT-DJJJIMSYSA-N 354.410 0.689 30 40 FCEB C#CCN1CCC(C(=O)NCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CC1 75612779 HTHXSBLGNDTLBP-UHFFFAOYSA-N 355.442 0.840 30 40 FCEB O=C1/C(=N\NC2=NS(=O)(=O)c3ccccc32)c2ccccc2N1CO 59484621 SOYDGMQVGMLCCL-VKAVYKQESA-N 356.363 0.426 30 40 FCEB C[C@H](C(=O)Nc1ncccc1O)[C@@H](C)NC(=O)CNc1ccc(C#N)cn1 597654739 XMHIDWNXPJSHPE-NWDGAFQWSA-N 368.397 1.245 30 40 FCEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCCO)C(=O)O)c1 5258959 RMBSUAQLSWTIEO-ZDUSSCGKSA-N 366.443 0.523 30 40 FCEB COC[C@@H](C)n1ccc(N/C(O)=N/C2CCN(S(C)(=O)=O)CC2)n1 331171722 CWTMUTZZGQXYQG-LLVKDONJSA-N 359.452 0.840 30 40 FCEB C#CCNC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 9762652 JNGPDNZBIINLDN-UHFFFAOYSA-N 367.427 0.353 30 40 FCEB CN(CCC#N)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1 3297466 BTHMZKPMLBEYDS-UHFFFAOYSA-N 354.366 0.820 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5307342 VMKVKSZNZXDWIV-JJLJGCLUSA-N 354.453 0.930 30 40 FCEB CC1=CC(=O)/C(=C/N[C@H](CCS(C)(=O)=O)c2nc(C)no2)C(=O)O1 1547203757 XTOKACMEUNJVKM-ZJRUKIMVSA-N 355.372 0.357 30 40 FCEB CC1(C)Cc2c(C#N)c(SCC(N)=O)nc(N3CCNCC3)c2CO1 9576293 HOABEDTXQVCGPV-UHFFFAOYSA-N 361.471 0.792 30 40 FCEB COC(=O)c1sccc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 42157065 ZBGZOSVJXIJUBY-UHFFFAOYSA-N 374.378 0.703 30 40 FCEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3nc(N)ncc3C2)c1 584028177 JFZJVMYFIDYAGS-UHFFFAOYSA-N 373.438 0.722 30 40 FCEB O=C1NC(=O)C(=Nn2c(-c3ccccc3)nc3ccccc3c2=O)C(=O)N1 3019174 TXKHCTUFYDKQJH-UHFFFAOYSA-N 361.317 0.634 30 40 FCEB COC(=O)c1cc(N/N=C2/C(=O)NC(=S)N=C2O)cc(C(=O)OC)c1 6016604 YSERIJRQJIZSKO-UHFFFAOYSA-N 364.339 0.399 30 40 FCEB CC(C)CNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58202726 VWGOANBPRASAHS-SFHVURJKSA-N 371.397 0.807 30 40 FCEB C=CCNc1nc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cs1 6553103 XRONNQXSASUHHQ-SNVBAGLBSA-N 373.456 0.543 30 40 FCEB C[C@H]1CC(=O)C2=C(C1)[C@@H](O)[C@H](O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 31158958 NFQFDMJGZPLWGI-UUYOAMLZSA-N 360.362 0.000 30 40 FCEB biogenic,in-vitro O=Cc1ccc(C(=O)NCCOCCC(=O)ON2C(=O)CCC2=O)cc1 575629045 ONVNDJSKJDFLTF-UHFFFAOYSA-N 362.338 0.243 30 40 FCEB Cn1cnc(C(=O)N2CC[C@@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)n1 585101585 IEZIBXBEDJBOMO-GOSISDBHSA-N 350.382 0.956 30 40 FCEB COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 9530479 ZADAVJOQAQAVIG-CRQJOFGKSA-N 354.453 0.965 30 40 FCEB CN(C)C(=O)[C@@H]1CCCN1CCCNS(=O)(=O)c1ccc(C#N)cc1 58232258 IDQGIGKPVOFOPG-INIZCTEOSA-N 364.471 0.779 30 40 FCEB CN(C)[C@H](CNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O)c1ccco1 101695681 HGKSUARNMQZATJ-CQSZACIVSA-N 371.441 0.626 30 40 FCEB Nc1ccc(C#Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 3064449 HFDGAAKIBOPPKP-UHFFFAOYSA-N 368.392 0.744 30 40 FCEB biogenic N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCC2 5537180 WHZHBDCMWKMMOX-OTJKEOIZSA-N 366.439 0.331 30 40 FCEB Cc1cccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1 1631166 KFYNFSAFYXROIG-UHFFFAOYSA-N 351.446 0.754 30 40 FCEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)OCC)c1 16558021 LBEDVDMTOCMGRA-UHFFFAOYSA-N 368.367 0.028 30 40 FCEB C=CCNC(=O)CN1CCN(C[C@@H](O)COCc2cccs2)CC1 22932253 XUZXALYOYFCCDZ-OAHLLOKOSA-N 353.488 0.545 30 40 FCEB COc1ccc(/C=N/Nc2cnc3c(n2)c(=O)n(C)c(=O)n3C)cc1OC 5602832 NTRXVDKSKINHEF-UFWORHAWSA-N 370.369 0.490 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc3c(c2)OCO3)c1=O 7394524 UADICVNWKOOZOO-UHFFFAOYSA-N 371.349 0.155 30 40 FCEB COCC(=O)NC[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 575405937 KZWVGLSNODCWST-MRXNPFEDSA-N 353.382 0.714 30 40 FCEB N#Cc1ccncc1N1CCN(c2nccc(N3CCOCC3)n2)CC1 589874424 BRJKMNPIXBGOFG-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C=CCOC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)c3ncn(C)n3)CC[C@@H]12 1565549048 OBIFIOXMQKHTNA-KKUMJFAQSA-N 361.446 0.574 30 40 FCEB CCCn1c(N)c(C(=O)COc2ccc(C#N)cc2OC)c(=O)n(C)c1=O 8938561 UEJTYXQFBFWXEP-UHFFFAOYSA-N 372.381 0.681 30 40 FCEB CNC(=O)NC(=O)[C@@H](C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 95948498 DTOBRXXIACNCMA-LLVKDONJSA-N 372.385 0.772 30 40 FCEB CN(C)S(=O)(=O)c1cccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1 12774724 OXINSQOYLJFYRH-UHFFFAOYSA-N 374.422 0.126 30 40 FCEB C=CCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)o2)c(=O)n1CC=C 14359886 IVMMBIZBWYOREV-GQIGLLADSA-N 355.419 0.803 30 40 FCEB C[C@@H]1C=C(Br)C(=O)[C@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)O1 1570830 YRHNWQFYEBZVGE-SREIQFSDSA-N 369.175 0.199 30 40 FCEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=O)cc1 1615308 DCAJFQDHDVTBOS-UHFFFAOYSA-N 365.429 0.258 30 40 FCEB COc1ccc(CN[C@H]2CC(=O)N(CCN3CCOCC3)C2)cc1C#N 83952971 ITXKISGBVGCHHV-KRWDZBQOSA-N 358.442 0.590 30 40 FCEB COC[C@H]1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2 247909373 XZWQIKUCNFXPGI-CYBMUJFWSA-N 365.459 0.473 30 40 FCEB COc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N1CCCC1=O 12592313 QKNSQFRWIPBIQC-UHFFFAOYSA-N 369.381 0.835 30 40 FCEB COc1c(O)c(Br)cc(/C=N/n2nnnc2N)c1[N+](=O)[O-] 110385832 XSPLHYMIECWFGL-KGVSQERTSA-N 358.112 0.522 30 40 FCEB C=CCOC(=O)C1=C(C)NC(=O)[C@]12C(C(=O)OC)=C(N)Oc1ccccc12 4517231 CGAJUYWXYYHJPH-IBGZPJMESA-N 370.361 0.793 30 40 FCEB CCOc1cc(/C=N/n2nnnc2N)cc(I)c1O 5336071 STHQCRRWPYMTAE-WLRTZDKTSA-N 374.142 0.846 30 40 FCEB Cn1c(=O)c2nnn(/N=C\c3ccc(Br)cc3)c2n(C)c1=O 33352382 VQIUGENLZUCXCP-CHHVJCJISA-N 363.175 0.473 30 40 FCEB N#Cc1ccccc1C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 95999032 KJBFTZWNSUACPG-HNNXBMFYSA-N 363.439 0.825 30 40 FCEB CC(C)n1cnc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c1 225805495 OUXJWTXGDIBMLI-GFCCVEGCSA-N 362.415 0.968 30 40 FCEB C[C@H]1CC(=O)C2=C(C1)[C@@H](O)[C@@H](O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 31158951 NFQFDMJGZPLWGI-QCIJLERGSA-N 360.362 0.000 30 40 FCEB biogenic,in-vitro COC[C@@H]1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2 247909375 XZWQIKUCNFXPGI-ZDUSSCGKSA-N 365.459 0.473 30 40 FCEB Cn1ccc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1 96209379 KKDGCMOKGHWOOG-KDOFPFPSSA-N 353.382 0.854 30 40 FCEB CS(=O)(=O)N[C@H]1CN(Cc2ccc(C#N)cc2)Cc2nc(N)ncc21 306134343 NKDPJWXKFZKWQF-HNNXBMFYSA-N 358.427 0.537 30 40 FCEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@]1(OCCO)CCOC1 1565520085 FJEUVANBXIKZTO-INIZCTEOSA-N 367.789 0.434 30 40 FCEB C=CCNC(=O)NC(=O)CN1C(=O)N[C@](CC)(c2ccc(F)cc2)C1=O 4514122 JIKIHRFWRMLYHH-QGZVFWFLSA-N 362.361 0.995 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(C[C@H]3CCCO3)CN2)cc1 40387152 ZUCCCNIRJRYGMV-CYBMUJFWSA-N 354.432 0.329 30 40 FCEB Cc1ccc(-c2nnnn2[C@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@H]2O3)cc1 107949398 YYSSBGGIXORYLW-YAQZRLPOSA-N 359.415 0.524 30 40 FCEB CCN(CCC#N)C(=O)CN1C[C@H]2C[C@H]1[C@H]2NC(=O)C1CC(F)(F)C1 1615610732 GRMLOSYQAKHSBE-ZLDLUXBVSA-N 354.401 0.983 30 40 FCEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1OS(C)(=O)=O 5669925 FLEHMJRFVFPMEQ-OLZWRCARSA-N 374.411 0.832 30 40 FCEB CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(S)S 4773039 ZQRYGOWQLQGPMT-TUAOUCFPSA-N 368.429 0.530 30 40 FCEB O=C(O)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](O)C(=O)O 1612144 HEQMSXQDNCYITL-JCYAYHJZSA-N 350.114 0.419 30 40 FCEB C=CCn1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1 10010789 JUCJJCHUVXIQQD-UHFFFAOYSA-N 359.346 0.856 30 40 FCEB CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3cc(C#N)nc(C4CC4)n3)C2)C1 685941101 QXKUHFYXVOJELC-LBPRGKRZSA-N 354.414 0.351 30 40 FCEB Cc1cc(N2CCN(c3nccnc3C#N)CC2)nc(N2CCOCC2)n1 1889095446 FXUATLYWYFHXIT-UHFFFAOYSA-N 366.429 0.610 30 40 FCEB N#Cc1ccsc1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 22370545 NGYSKKDBXAWLQH-JTQLQIEISA-N 366.424 0.724 30 40 FCEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC(=O)[C@H](C=O)[C@@H]3C(=O)C[C@@]21C 25548510 QUFSABVZBCBMNC-NZESEIAESA-N 364.394 0.649 30 40 FCEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(S(N)(=O)=O)CC1 65603913 MCCSCXUFQSPRLT-UHFFFAOYSA-N 363.399 0.212 30 40 FCEB COc1nn(C)cc1C(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888864146 ZAQVGEOBWXPREH-ZIAGYGMSSA-N 352.398 0.904 30 40 FCEB C=C1C(=O)[C@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](O)[C@@]5([C@@H](O)O4)[C@H]2[C@@H](O)C[C@@H]1[C@H]3O 226649708 RYEFZQVSHQBOCF-OKNUDHPISA-N 364.438 0.374 30 40 FCEB C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)[C@]52[C@@H]3CC[C@@H]14 299817834 WHRDRHNMTIXZNY-RIAORUKHSA-N 362.422 0.740 30 40 FCEB biogenic,in-vitro C[C@H](C(=O)N1CCc2cc(C#N)ccc21)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 578049485 FXXYRDYKRQRJKX-ZVRPKZHNSA-N 365.389 0.998 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)C1=O 7736398 XRDHGQGSLCTJEZ-NSHDSACASA-N 373.365 0.612 30 40 FCEB CN1C2=CC=CC=CC2=[N+](C)C12C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C2[N+](=O)[O-] 17595870 REZLYFBMQXFYSY-UHFFFAOYSA-N 360.306 0.397 30 40 FCEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 33330777 JWRMJGJADMAOIN-UHFFFAOYSA-N 364.383 0.088 30 40 FCEB Cc1cc(S(=O)(=O)N2CCN(CC(=O)NCCC#N)CC2)c(C)s1 58197120 JQPJSUWCMQLCKC-UHFFFAOYSA-N 370.500 0.701 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5307348 VMKVKSZNZXDWIV-UBQVSUSGSA-N 354.453 0.930 30 40 FCEB C[C@H](NC(=O)C[C@H]1SC(N/N=C/c2ccccc2O)=NC1=O)C(=O)O 6929277 FFYKEAGHQDKEIM-OZQIQIQNSA-N 364.383 0.293 30 40 FCEB CCCCON/C(=N\S(=O)(=O)c1nnc[nH]1)Nc1nc(C)cc(C)n1 8782790 DMRUFMFMMDFUGH-UHFFFAOYSA-N 368.423 0.690 30 40 FCEB CCOC(=O)NC(=O)CSc1sc2c(=O)[nH]c(=O)[nH]c2c1C#N 13990423 QJJJQMWLXBUBHC-UHFFFAOYSA-N 354.369 0.514 30 40 FCEB N#Cc1cc(N2CCN(c3ccnc(N4CCOCC4)n3)CC2)ccn1 2086884566 LKWLARSWMSBJMX-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB COC(=O)[C@]1(CC(=O)/C=C\c2ccccc2)NC(=S)NC(=O)[C@H]1C#N 5567102 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GOZNVKHHQGCXFL-UHFFFAOYSA-N 364.387 0.047 30 40 FCEB N#Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N2CCOCC2)cc1 58166403 IRRVSHDKCSUOMT-CQSZACIVSA-N 367.452 0.481 30 40 FCEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21 100910400 LLCQXDDTBXENPA-ZCXUNETKSA-N 357.391 0.921 30 40 FCEB CC1=CC(=O)/C(=C\NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1 104301175 MKBCSTITRPRLGQ-YRNVUSSQSA-N 367.408 0.534 30 40 FCEB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)C[C@@H]2C1 1614948295 SFPFTDGDXOZFAL-HZPDHXFCSA-N 363.439 0.220 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c1=O 10852964 MYTUGNFBLFQGBX-AAEUAGOBSA-N 361.402 0.306 30 40 FCEB O=C(O)CCNC(=O)c1ccc(N/N=C2/C=CC(=O)C(C(=O)O)=C2)cc1 13863965 KONZVQJABTUMFX-NDENLUEZSA-N 357.322 0.809 30 40 FCEB in-vitro CN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 22078390 RSJWPLBQUUJPOX-HYVNUMGLSA-N 359.338 0.991 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306680 VMKVKSZNZXDWIV-PUSDIMDNSA-N 354.453 0.930 30 40 FCEB Cc1ncn(CC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c(=O)c1C 225484721 VLRNWEKMPSIERX-AWEZNQCLSA-N 368.397 0.592 30 40 FCEB N#Cc1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCC2 20573272 MNFBFYCNFYHEIL-UHFFFAOYSA-N 362.455 0.885 30 40 FCEB C=CCNC(=O)CN1CCN(CC(=O)NC2(C#N)CCCCCC2)CC1 22845904 BECGHODVPRFVNL-UHFFFAOYSA-N 361.490 0.639 30 40 FCEB C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(N)=S)C[C@@H](C)O1 19833250 JCHMKVJAVUYDCH-GAZZJMKGSA-N 360.443 0.475 30 40 FCEB C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@@H](O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 31157972 JGWDBQRLOBLTHU-WORRIUSCSA-N 364.394 0.993 30 40 FCEB biogenic,in-vitro C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 36392220 AYSLBLSCRKAXFV-CYBMUJFWSA-N 362.455 0.532 30 40 FCEB N#Cc1ccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 8851530 YRPKCUARVGZHCZ-CYBMUJFWSA-N 360.395 0.662 30 40 FCEB CS(=O)(=O)c1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccccc3c(=O)n12 3187087 KJNGHDKLNCXPDH-UHFFFAOYSA-N 367.346 0.359 30 40 FCEB C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 37201860 AYSLBLSCRKAXFV-ZDUSSCGKSA-N 362.455 0.532 30 40 FCEB CCN1C(=O)[C@@H]2CN([C@H](C)C(=O)Nc3cccc(C#N)c3)CCN2C1=O 107072315 VWPHVGXVTVLQRQ-DOMZBBRYSA-N 355.398 0.854 30 40 FCEB C[C@@H]1CC(=O)[C@@H]2[C@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@@]23O 253389067 FXOBIDROVMXPBW-CVTRTPRWSA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccc(Br)cc2)C1 5893795 LALLOYFYDBCWKH-GTDURTQESA-N 361.261 0.616 30 40 FCEB COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(CCC#N)CC3)C2=O)cc1 100161558 SYNKFPDNEUXASB-INIZCTEOSA-N 370.409 0.636 30 40 FCEB CN(C)c1nc(N(C)C)nc(N2CC(=O)N(/N=C\c3ccccc3)C2=N)n1 33927749 ODVDRLZPWZEUNZ-DGNDRIONSA-N 367.417 0.621 30 40 FCEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)NC)cc1 56139971 PELNAXKFNMDXMM-ZDUSSCGKSA-N 372.468 0.410 30 40 FCEB CC1=C[C@H]2C(=O)C=C(C(=O)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2C=C1 12062703 MTABOQVMKLFDBX-GOEBONIOSA-N 374.418 0.934 30 40 FCEB C#CCNC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326644 SYJDLZBEADDNGB-BFUOFWGJSA-N 355.394 0.656 30 40 FCEB COCCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 96306672 SIOAZDBLMBBADB-VXLYETTFSA-N 374.376 0.665 30 40 FCEB CCn1cc(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)nc1C 1889179538 MOPBYTXBNJKHKZ-UHFFFAOYSA-N 361.431 0.382 30 40 FCEB CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 3995957 KOCIMZNSNPOGOP-MJRMRKOOSA-N 361.402 0.021 30 40 FCEB C#CCN(CC(=O)NCCCN(C)S(C)(=O)=O)Cc1cccc(C)n1 72305023 COVOBWVDYWGPKD-UHFFFAOYSA-N 366.487 0.223 30 40 FCEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@H]3[C@@H]2O)cc1 90697553 BPANMSDDTZZEDD-FQLMCAECSA-N 374.411 0.300 30 40 FCEB N#CCCN1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1 71282916 NIAYWSGVGXFEIL-AWEZNQCLSA-N 360.414 0.953 30 40 FCEB CN(C)C(=O)C[C@@]1(O)CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 591713452 RYKBVLDHENKGFR-IBGZPJMESA-N 374.441 0.952 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 12542528 YCLMZUCSFROKNG-UHFFFAOYSA-N 374.372 0.451 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 100473255 SDHTXBWLVGWJFT-URMJIZPASA-N 364.438 0.376 30 40 FCEB C[C@H]1CN(S(=O)(=O)N2CCN(c3cccnc3C#N)CC2)C[C@H](C)O1 577806627 YHNIKNVWRDKKTP-KBPBESRZSA-N 365.459 0.429 30 40 FCEB COc1cccc2c1[C@H](CO)N1[C@H](C#N)[C@H]3C[C@H](C(=O)O)[C@H]([C@@H]1C2)N3C 100133737 YGWHMSNGVVTUIT-JAKQPJMPSA-N 357.410 0.635 30 40 FCEB in-vitro N#Cc1nccnc1N1CCN(c2ccnc(N3CCOCC3)n2)CC1 1166920004 NXUCOOCBPHFRCF-UHFFFAOYSA-N 352.402 0.301 30 40 FCEB CCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C 33334691 DZMWNYDJJJSCHF-MFOYZWKCSA-N 371.357 0.808 30 40 FCEB CC1(C)C(=O)NCCN1C(=O)Cn1c(-c2cccnc2)ccc(C#N)c1=O 4931838 GZXLFXNPYKMEKW-UHFFFAOYSA-N 365.393 0.519 30 40 FCEB Cc1oc([C@H](O)[C@@H](O)[C@@H](O)CO)cc1C(=O)OCc1ccccc1C#N 12611909 FSJUDZOSORLKDL-XIRDDKMYSA-N 361.350 0.564 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)c2cc(OC)c(OC)c(OC)c2)c1=O 14094045 PODJOFINWQSQKA-UHFFFAOYSA-N 373.365 0.810 30 40 FCEB N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N2CCOCC2)CC1 32804049 WYDPCBSHOMPTLM-UHFFFAOYSA-N 371.397 0.787 30 40 FCEB C=CCNC(=O)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1OC 5339904 ZMQNCYHWAAYCQM-UHFFFAOYSA-N 353.400 0.476 30 40 FCEB CC(=O)C1=C(C(=O)O)O[C@H]2[C@H](O)[C@]3(O)CCCC[C@@H]3[C@@](C)(C1=O)[C@@H]2C 2332242463 TZCUQMVBIWSBEP-CDFHWIGNSA-N 352.383 0.820 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5206498 DELDXRJGFGEBGH-QPRSIOOTSA-N 368.480 0.973 30 40 FCEB CN(C)S(=O)(=O)c1cccc(NC(=O)C[N+]23CCN(CC2)CC3)c1 6653357 XXXSMYPBAIQHGQ-UHFFFAOYSA-O 353.468 0.021 30 40 FCEB COCCN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O 12810306 LXWPIKCTMRFTPK-UHFFFAOYSA-N 364.745 0.587 30 40 FCEB O=C1C=C2C(=CC1=O)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43 103834989 LKXKJKDNLIJLKB-WOIMRNOWSA-N 364.401 0.599 30 40 FCEB COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC 4476399 WPTMCVYRGOXTJU-GIJQJNRQSA-N 372.385 0.434 30 40 FCEB biogenic CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 6323945 FFDKWZUYIKTIAD-FHSNZYRGSA-N 363.414 0.759 30 40 FCEB CN(Cc1cnn(C)c1)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N 24481977 OBPGNPXAHXZXHO-UHFFFAOYSA-N 361.427 0.571 30 40 FCEB C[C@H](Oc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1)C(=O)O 25251706 HHGMFHKZCXTGNZ-LAHYYIKRSA-N 358.350 0.832 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccco3)CN2)cc1 40387140 ZPPLPDFGVZQSHP-UHFFFAOYSA-N 350.400 0.943 30 40 FCEB CCN1CCN(CC#CCOC2CCN(c3nccnc3C#N)CC2)CC1 1889091573 MREMHXZPSMYKPA-UHFFFAOYSA-N 368.485 0.975 30 40 FCEB CCN(C(=O)COc1ccc(C#N)cc1OC)[C@@H]1CCS(=O)(=O)C1 3428633 SPLKPANUSQYPNF-CYBMUJFWSA-N 352.412 0.981 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1=O 10852379 TYYMYVRFZGSISE-UHFFFAOYSA-N 358.354 0.516 30 40 FCEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 34890514 CSDUALNMYNSTGT-AWEZNQCLSA-N 362.455 0.555 30 40 FCEB N#CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23075092 KNOIOWZDUNVRLL-UHFFFAOYSA-N 366.395 0.925 30 40 FCEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](NC(C)C)[C@H]3CO[C@@H]2O3)cc1 32109690 BMNIYWVPBNNPQM-IBEHDNSVSA-N 357.428 0.552 30 40 FCEB biogenic COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc(N)cc(N)c1C#N 12600791 PLXXICQBIDRPBF-LLVKDONJSA-N 351.432 0.914 30 40 FCEB COc1ccccc1CNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O 101694271 XPYDIVHTGZFYSA-UHFFFAOYSA-N 354.410 0.939 30 40 FCEB CCN(C[C@@H](C)C#N)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 56409359 MROFVBRVRROJSW-RYUDHWBXSA-N 354.432 0.160 30 40 FCEB C#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@@H](C)CC)cc1 58201055 DQICAXBSFKBSQJ-ZDUSSCGKSA-N 365.455 0.633 30 40 FCEB N#Cc1c(CCCNC(=O)[C@@H]2COCCO2)nn(-c2ccc(F)cc2)c1N 25166892 ADGSMIKEYAUVCM-INIZCTEOSA-N 373.388 0.929 30 40 FCEB CC(C)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 65621115 SCOBJWJVNOFEJB-UHFFFAOYSA-N 350.444 0.389 30 40 FCEB CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OS(C)(=O)=O 4530885 FLEHMJRFVFPMEQ-RDGWLKQMSA-N 374.411 0.832 30 40 FCEB C[C@H](NC(=O)CNc1ccc(C#N)cn1)[C@@H](C)C(=O)Nc1ncccc1O 597654738 XMHIDWNXPJSHPE-NEPJUHHUSA-N 368.397 1.245 30 40 FCEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23329903 VFIMALSAYJQNKX-CQSZACIVSA-N 350.400 0.776 30 40 FCEB CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1CC1CC1 575404484 NAKSABDSEOXOSC-KRWDZBQOSA-N 368.437 0.610 30 40 FCEB C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCN(C)CC2)CC1 1566410 ZJHAHFRBRGYLQB-UHFFFAOYSA-N 365.503 0.326 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1 5267340 VEZYMFDICNHBLE-JJLJGCLUSA-N 370.452 0.943 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)NCc3cccs3)c1=O)CCCCC2 9366561 PXPSVXFRIIHVCY-UHFFFAOYSA-N 358.423 0.986 30 40 FCEB C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC(=O)OC)n(C)c1=O 10335522 NEBLNKGMNVBPMU-JTQLQIEISA-N 360.374 0.013 30 40 FCEB CC(=O)C(=NNc1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)=O 101402949 FPDMYPDYEQCLCZ-UHFFFAOYSA-N 353.400 0.653 30 40 FCEB O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21 31853142 XZBVQZSHJKFRNW-UHFFFAOYSA-N 352.774 0.537 30 40 FCEB O=C(NCC/N=C/c1ccccn1)C(=O)NCC/N=C/c1ccccn1 68604226 OLPSALJOGKIAKE-IWGRKNQJSA-N 352.398 0.247 30 40 FCEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2cccnc2)c(O)c2ccccc21 100353744 KQQOUVZFTGNCJL-UHFFFAOYSA-N 362.349 0.941 30 40 FCEB CCCCCCCCC(=O)NC1=NCN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 200285051 ZUYUECOTQVRRHV-GUTXKFCHSA-N 370.450 0.660 30 40 FCEB NC(=S)/C(=N/Nc1ccc(O)c(C(=O)O)c1)C(=O)N1CCOCC1 4468951 USXPZZTYMBOVRN-BOPFTXTBSA-N 352.372 0.003 30 40 FCEB COCCn1c(N/N=C\c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 33644699 HGLPJBCHFMMMNI-NVMNQCDNSA-N 360.349 0.655 30 40 FCEB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)NCC#N)c1 72312438 QFVHWDYIXZOQTH-UHFFFAOYSA-N 354.432 0.777 30 40 FCEB CC(=O)Nc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 5423728 VVQASIATDZMUTK-GIJQJNRQSA-N 369.385 0.375 30 40 FCEB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)ON2C(=O)CCC2=O)C(C)C)cc1 2376529 UQDQLIWBWGQZQS-OAHLLOKOSA-N 368.411 0.905 30 40 FCEB C#CCNS(=O)(=O)c1cccc(C(=O)OCCN2CCCC2=O)c1 47844729 BZFRTDZYZOAUNF-UHFFFAOYSA-N 350.396 0.377 30 40 FCEB CN([C@H]1CCCN(c2nc3c(cc2C#N)COCC3)C1)S(C)(=O)=O 1888844275 POQDTSULRAZDKU-AWEZNQCLSA-N 350.444 0.886 30 40 FCEB N#CCCN1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1 71282917 NIAYWSGVGXFEIL-CQSZACIVSA-N 360.414 0.953 30 40 FCEB C[C@H](NC(=O)CNc1ccc(C#N)cn1)[C@H](C)C(=O)Nc1ncccc1O 597654740 XMHIDWNXPJSHPE-RYUDHWBXSA-N 368.397 1.245 30 40 FCEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc2C1=O 5569609 NGLPLFYBEMSKKE-VIFPVBQESA-N 359.338 0.470 30 40 FCEB N#CC1(C(=O)N2CCO[C@]3(COCCN(c4cnccn4)C3)C2)CCCC1 1614940550 GAZZMQAFXDTCRP-IBGZPJMESA-N 371.441 0.995 30 40 FCEB C[C@@H](C(=O)Nc1cccc(C#N)c1)n1cnc2c1c(=O)n(C)c(=O)n2C 4829807 RRGGWEABWXAJGS-JTQLQIEISA-N 352.354 0.505 30 40 FCEB N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccccc1 19819335 VXLQFDQKJPLBCO-QWHCGFSZSA-N 351.366 0.830 30 40 FCEB C#CCn1cc(CN(C)S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)cn1 96005505 GVBHDCRZLBLSRC-UHFFFAOYSA-N 364.471 0.679 30 40 FCEB CC(C)N1CCN(/C(O)=N/[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)CC1=O 329338992 NIYUIBIVLJVVCI-CJNGLKHVSA-N 373.475 0.189 30 40 FCEB CC(C)c1nc2n(n1)C[C@H](/N=C(/O)N1CCc3c(ncn(C)c3=O)C1)CC2 330040316 CJISMQCTDCGVIR-GFCCVEGCSA-N 371.445 0.782 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2C)n(C)c1=O 8951378 UEJTZZOSRDODNJ-LZYBPNLTSA-N 357.330 0.325 30 40 FCEB N#Cc1cnc(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nc1N 10350620 GJONYVGRKZEDSD-UHFFFAOYSA-N 370.438 0.927 30 40 FCEB Cc1nnc(N/N=C\c2cc(I)ccc2O)n1N 408723099 ZIALUNMIYLQNEN-ACAGNQJTSA-N 358.143 1.057 30 40 FCEB CN(C)c1nc(N)nc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)n1 40087077 SBCVZLMHYCCDPM-UHFFFAOYSA-N 369.433 0.579 30 40 FCEB CCOC(=O)CN(CC(N)=O)C(=O)CCc1c(C)nn(CCC#N)c1C 58054514 UOHRCKODPYFQLQ-UHFFFAOYSA-N 363.418 0.223 30 40 FCEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OS(C)(=O)=O 4530806 MGVLXQKJPFBBTF-JLZCTACVSA-N 360.384 0.178 30 40 FCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@]1(C)CCS(=O)(=O)C1 7988685 JLDGYRVKUUNRIL-MRXNPFEDSA-N 351.428 0.489 30 40 FCEB CN(C)CC(=O)N1CCC[C@@]2(COCCN(c3cccc(C#N)n3)C2)C1 96229102 PJIWESWGWHKOON-IBGZPJMESA-N 357.458 0.960 30 40 FCEB O=C1C=CC(=O)[C@@]23C4C5[C@H]6[C@H]5[C@H]2n2c(=O)n(-c5ccccc5)c(=O)n2[C@H]6[C@]143 105027156 WCWFAMDFOHIJEU-ZOHDJHSCSA-N 359.341 0.097 30 40 FCEB C=CCn1c(C)c(C)n2c3c(=O)n([C@@H](C)C(=O)OC)c(=O)n(C)c3nc12 4314387 UPUNCNXJSBTKGB-NSHDSACASA-N 359.386 0.686 30 40 FCEB O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4337574 VPKCLIDYXFKSPK-AHPJCQMUSA-N 360.395 0.864 30 40 FCEB OC[C@@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 4719486 XIOJQBMJFKNFSX-VZWMTCDZSA-N 359.390 0.203 30 40 FCEB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(N)cc(N)c1C#N 12600793 PLXXICQBIDRPBF-NSHDSACASA-N 351.432 0.914 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 5047796 BZVNQJMWJJOFFB-MDHKXMTISA-N 358.398 0.627 30 40 FCEB CN(/N=C/C(=N\Nc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1 6178437 UVWWDYHTEVCQAT-LFYPNSJVSA-N 372.425 0.652 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(CCCN(C)C)CN2)cc1 40387117 CATXQPADGQYQFS-UHFFFAOYSA-N 355.464 0.101 30 40 FCEB CN(CCC#N)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 2647196 QOEJEJHOVPHSMK-UHFFFAOYSA-N 354.366 0.872 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(C)cc2)c1=O 3438173 RCJFDXUOYAENPI-UHFFFAOYSA-N 356.382 0.491 30 40 FCEB N/C(=N/N=C/c1ccc2c(c1)OCO2)c1nc2ccccc2[n+]([O-])c1N 16545144 SWPFSOLYTIUKIR-DNTJNYDQSA-N 350.338 0.919 30 40 FCEB C=CCNC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1 22760349 MVLWGFUZSCLPDR-UHFFFAOYSA-N 362.386 0.806 30 40 FCEB C=C(C)CN(CC)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 6637059 UHJJDQHZDIJCDZ-UHFFFAOYSA-N 353.810 0.512 30 40 FCEB COc1nc(N/N=C/c2ccc(O)c(OC)c2)nc(N2CCOCC2)n1 4474101 DZPNDNUHNGGLQD-LICLKQGHSA-N 360.374 0.877 30 40 FCEB CCOC(=O)C1=C(COC(=O)COc2ccc(C#N)cc2)NC(=O)N[C@@H]1C 5990586 LLCYUXOOJBBKAR-LLVKDONJSA-N 373.365 0.999 30 40 FCEB COc1cc([C@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)ccc1OCC#N 20720756 KKSDCAWLNQRDGA-GFCCVEGCSA-N 357.326 0.209 30 40 FCEB O=C1C=CC(=O)[C@@]23C4C5[C@H]6[C@H]5[C@H]2n2c(=O)n(-c5ccccc5)c(=O)n2[C@@H]6[C@@]143 257347152 WCWFAMDFOHIJEU-KNSWRLQUSA-N 359.341 0.097 30 40 FCEB C=CCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C 4135219 WMKHHJULIFTVGT-VCHYOVAHSA-N 354.370 0.771 30 40 FCEB C=CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)NC(C)(C)C)c1 9918412 ZRISIXWAAICGAO-UHFFFAOYSA-N 353.444 0.795 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc4c(c3)CCC4)c1=O)CCC2 6648137 RDFOQPIWGSLZIH-UHFFFAOYSA-N 350.378 0.955 30 40 FCEB C[C@H]1CC(=O)C2=C(C1)[C@H](O)[C@H](O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 31158962 NFQFDMJGZPLWGI-ROCRPXPDSA-N 360.362 0.000 30 40 FCEB biogenic,in-vitro C#CCNS(=O)(=O)c1cccc(C(=O)NCc2nnc3ccccn23)c1 16233503 UXZZENZLGSXOGQ-UHFFFAOYSA-N 369.406 0.571 30 40 FCEB CCN1C(=O)CC[C@H](C(=O)N2CCN(CC#N)CC2)[C@H]1c1nccn1C 597273232 IBYKOOGIMQWLHL-HOCLYGCPSA-N 358.446 0.387 30 40 FCEB N#C[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)NC12CCCC2 10382061 RRAGATLCANVWOY-CYBMUJFWSA-N 355.398 0.976 30 40 FCEB C[C@H](C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)N1CCOCC1 58171689 KEXPFGHYXQMSAR-CYBMUJFWSA-N 359.430 0.793 30 40 FCEB C=CCNC(=S)NNc1nc(N2CCCC2)nc(N2CCOCC2)n1 408724395 DYHDGALSQAYYLC-UHFFFAOYSA-N 364.479 0.285 30 40 FCEB COc1cc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc(OC)c1OC 103029556 VSRDQHXHHJCZMQ-OIISXLGYSA-N 370.365 0.901 30 40 FCEB COC1=C(OC)[C@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O 3843042 SEIROUTUMXKUMI-RYUDHWBXSA-N 358.368 0.491 30 40 FCEB biogenic C[C@@H]1CC(=O)[C@@H]2[C@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@]23O 253389069 FXOBIDROVMXPBW-NJMZOHMASA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro N#Cc1cnc(SCC(=O)N2CCN(c3ccccn3)CC2)nc1N 18550807 FVCINTBUFNEQGL-UHFFFAOYSA-N 355.427 0.766 30 40 FCEB C#CCNC(=O)CCNC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 58105006 JBBVODJPKWTOQR-UHFFFAOYSA-N 354.410 0.659 30 40 FCEB N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1 206606937 XCIVRVIVELTPEP-UHFFFAOYSA-N 365.397 0.715 30 40 FCEB C[C@@H](NC(=O)C[C@H]1SC(N/N=C/c2ccccc2O)=NC1=O)C(=O)O 6931842 FFYKEAGHQDKEIM-UNMOCEHJSA-N 364.383 0.293 30 40 FCEB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 8303290 RENRVYIDVWINOD-UHFFFAOYSA-N 359.411 0.438 30 40 FCEB CCOc1ccc(S(=O)(=O)NCCC(=O)/N=C2/NCCS2)cc1 2647726 YXONHUDBGPYCOY-UHFFFAOYSA-N 357.457 0.973 30 40 FCEB C=CCNC(=O)CN1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1 22610224 QPVCFJZIYIKZBA-UHFFFAOYSA-N 355.442 0.807 30 40 FCEB N#CC1(C(=O)N2CCOC[C@@]3(C[C@H](Cn4cnnc4)CO3)C2)CCCC1 1565550307 YJNZOHGJNWMRTD-CRAIPNDOSA-N 359.430 0.996 30 40 FCEB CCc1nnc2ccc(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@@H]4C3)nn12 1888900812 JKKYVPTVLTUCDZ-STQMWFEESA-N 361.413 0.921 30 40 FCEB Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C/C=N/NC(N)=S)c2cc1C 4353442 KZYGMWRUAAKHGE-IJUHEHPCSA-N 357.399 0.020 30 40 FCEB COC(=O)[C@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1 96125905 AKWWVKKYRCEOCX-QWHCGFSZSA-N 357.384 0.915 30 40 FCEB Cn1cc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cn1 206606804 QDCHXWPBZSONPK-UHFFFAOYSA-N 361.431 0.277 30 40 FCEB Cc1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1COC(C)(C)C2 13655237 GZPYUKKCTRADDQ-UHFFFAOYSA-N 357.414 0.247 30 40 FCEB CC1(C)OC[C@@H](CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)O1 84673864 NDTFLGNIOMHWSG-CQSZACIVSA-N 352.412 0.741 30 40 FCEB O=S1(=O)C[C@@H](NCC/N=C/c2ccc(Br)cc2)[C@@H](O)C1 5893777 LALLOYFYDBCWKH-PWPDAWQTSA-N 361.261 0.616 30 40 FCEB C[C@H](C(=O)N1CCc2cc(C#N)ccc21)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 578049482 FXXYRDYKRQRJKX-RGVDIWCNSA-N 365.389 0.998 30 40 FCEB C=CCNC(=O)CN1CCN(C(=O)CSc2nncn2C(C)C)CC1 58196142 VBTCRQDZKIRRHN-UHFFFAOYSA-N 366.491 0.398 30 40 FCEB COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N=C(S)NC(=O)[C@@H]1C#N 6411160 DTRJWBMNFMHKJV-ZBEGNZNMSA-N 361.379 0.735 30 40 FCEB Cc1oc([C@H](O)[C@H](O)[C@H](O)CO)cc1C(=O)OCc1ccc(C#N)cc1 7003045 KTRZDLRWLIYSBA-OIISXLGYSA-N 361.350 0.564 30 40 FCEB C#CCNC(=O)[C@@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1 30156290 ZFTAJHQGEHXNHY-QGZVFWFLSA-N 357.454 0.964 30 40 FCEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(OCC(N)=O)cc1 33045750 FVUILGYMTTZQPF-HIPSJFSSSA-N 350.444 0.918 30 40 FCEB O=C(NCC[C@H](O)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 100362537 GXUXZODCJQNXBE-LBPRGKRZSA-N 350.327 0.271 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1 101318812 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N#Cc1ccc(OCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 25195074 XKLMOVGERDSESM-UHFFFAOYSA-N 356.426 0.704 30 40 FCEB N#Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1 3456455 FBMKVAHRGFYTPJ-UHFFFAOYSA-N 356.363 0.846 30 40 FCEB CC1(C)Cc2c(sc(NC(=O)C(=O)NCCOCCO)c2C#N)CO1 6670185 ZAYGCJWTXRQTFG-UHFFFAOYSA-N 367.427 0.535 30 40 FCEB Cn1c(CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc(=O)n(C)c1=O 22914534 HLJRLJASQXUMMS-UHFFFAOYSA-N 367.453 0.664 30 40 FCEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 40116194 UBYWKENEVIYKQK-UHFFFAOYSA-N 363.461 0.929 30 40 FCEB N#Cc1cc2c(=O)n3ccccc3nc2n([C@H]2CCS(=O)(=O)C2)c1=O 5152521 ZUKIJQKFLBJULC-NSHDSACASA-N 356.363 0.241 30 40 FCEB COCCOCCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 58295835 LIMNVUBZPWVLPD-UHFFFAOYSA-N 369.443 0.348 30 40 FCEB CCN=c1nc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)cc[nH]1 1889111333 NIGBVQGDYXTNMR-UHFFFAOYSA-N 365.441 0.996 30 40 FCEB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cn1 10453510 MRWQUKURLLXRPR-UHFFFAOYSA-N 359.411 0.438 30 40 FCEB C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 30926554 PYETZKYXDAUZNZ-GFCCVEGCSA-N 373.425 0.962 30 40 FCEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cnccn2)CC1 8412494 LXRSJEDTXCKOQI-UHFFFAOYSA-N 357.395 0.495 30 40 FCEB C=CCN1C(=O)C(=O)N(Cc2nc(N)nc(Nc3ccccc3C)n2)C1=O 9125501 KBXCIHCRQVXODV-UHFFFAOYSA-N 367.369 0.983 30 40 FCEB N#Cc1ncn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 12972937 MBIAXSGURCCYSV-UHFFFAOYSA-N 354.370 0.223 30 40 FCEB O=C[C@]12[C@H]3[C@H]4[C@@H]([C@@H]5[C@H]1[C@H]3[C@]5(Br)C41OCCO1)C21OCCO1 103926605 OQPHQSHULHNIFS-BSRZREDISA-N 355.184 0.557 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c1=O)CCC2 6648133 ZBAGFGDUWUKHBK-UHFFFAOYSA-N 368.349 0.238 30 40 FCEB C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)OCC)n(C)c1=O 8706150 YAHFPQMAOWKMMM-UHFFFAOYSA-N 374.401 0.232 30 40 FCEB O=S(=O)(/N=C(\O)NC12CN3CN(CN(C3)C1)C2)c1ccc(Cl)cc1 19324832 LVRXBPYRTOTDKH-UHFFFAOYSA-N 371.850 0.090 30 40 FCEB C=CCn1c(=N)c(C(=O)NCCOC)cc2c(=O)n3cccc(C)c3nc21 100817556 OIRLQKUZLHSYOC-UHFFFAOYSA-N 367.409 0.999 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 197677789 SDHTXBWLVGWJFT-IYSNIVBGSA-N 364.438 0.376 30 40 FCEB CS(=O)(=O)OC[C@H]1OC2(CCCCC2)O[C@@H]1COS(C)(=O)=O 1691357 LUAYJSOIHOTXSI-GHMZBOCLSA-N 358.434 0.383 30 40 FCEB O=C(O)CCCNC(=O)C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 4291865 YKBIJYJHOHQUOM-MDKXCRPYSA-N 352.372 0.572 30 40 FCEB N#Cc1ccccc1NC(=O)C[C@@H](NCCCN1CCOCC1)C(=O)O 22997079 NBUBETCORSWMIX-MRXNPFEDSA-N 360.414 0.652 30 40 FCEB CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)C(O)=C(C)[C@@]32O)C1=O 1560405158 FYIYJFPITNSEJX-UEGMRWORSA-N 362.422 0.765 30 40 FCEB CCN1CCN(C(=O)/C(C#N)=N/Nc2cccc3c(O)n[nH]c(=O)c23)CC1 23408386 GLEAIXMGDKVLNR-DEDYPNTBSA-N 369.385 0.084 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 32954596 ZQLPLGNZDSXSQF-UTUOFQBUSA-N 365.386 0.105 30 40 FCEB COc1cc(/C=N/N=C2NC(=O)[C@@H](CC(=O)O)S2)cc(OC)c1O 2049251887 DHIFVLPBGFAGTJ-UWJMNNEMSA-N 353.356 0.806 30 40 FCEB C=CCc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c(OC)c1 24369680 PIRSPUVTZUJTQE-UHFFFAOYSA-N 368.455 0.906 30 40 FCEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccncc2)c(O)c2ccccc21 100353730 MRYQTRJYKKCSAE-UHFFFAOYSA-N 362.349 0.941 30 40 FCEB CNS(=O)(=O)c1cccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)c1 103555889 QCPSBUSABBTYMQ-ZDUSSCGKSA-N 358.379 0.951 30 40 FCEB CCOc1ccc(N/N=C(\C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 27061813 OVYSGMUSTPLJJL-WOVJWYHUSA-N 350.400 0.680 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CC=C)C(=O)[C@@H]3[C@H]12 100092800 IDNKCKJFYXTYIW-CKQYKAPCSA-N 352.390 0.623 30 40 FCEB CCN1C/C(=N\S(=O)(=O)/N=C2\CN(CC)C(=O)N2CC)N(CC)C1=O 100202487 BPYCOHHIPAPKJU-JOBJLJCHSA-N 372.451 0.583 30 40 FCEB NS(=O)(=O)c1nnc(/N=C(\O)c2c(O)[nH]c3ccccc3c2=O)s1 1898106 ZJIMCYQNBWUTQD-UHFFFAOYSA-N 367.368 0.369 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccn3)CN2)cc1 40387138 PKWNJGDDRVZILW-UHFFFAOYSA-N 361.427 0.745 30 40 FCEB N#Cc1cccc(N2C[C@]3(COCCN(C(=O)C4CC4)C3)OCC2=O)c1 96240143 LQDDHAYZXPRFSC-LJQANCHMSA-N 355.394 0.929 30 40 FCEB CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1 35455843 ZMOXNUGOJSHBRR-UFUVICBPSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NC(=O)NCC)cc1 55863913 CIUAJEZBRXYFJV-UHFFFAOYSA-N 354.432 0.751 30 40 FCEB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@H](C#N)CCC#N)C1=O 40017790 BRPNPWIVKXUDPE-SJCJKPOMSA-N 364.369 0.873 30 40 FCEB C#CCCC1(CCC(=O)N[C@@H](C)Cn2cnc3c(cnn3C)c2=O)N=N1 1615612575 HKXBTBPUWZTIEB-LBPRGKRZSA-N 355.402 0.990 30 40 FCEB N/C(=N\C1=NC(=O)[C@@H](CC(=O)NCc2ccccc2)N1)Nc1ccccc1 20635281 DJHWRGTVYIGACC-OAHLLOKOSA-N 364.409 0.974 30 40 FCEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 2651451 YXDWWBMHAOAYDL-UHFFFAOYSA-N 359.791 0.516 30 40 FCEB Cc1sc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C#N)c1C 12520736 GFOVNLZTTJADIJ-UHFFFAOYSA-N 372.410 0.622 30 40 FCEB CS(=O)(=O)NCCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 57891021 YVPVLTOPDCGBJQ-UHFFFAOYSA-N 350.444 0.142 30 40 FCEB COc1c(O)ccc(/C=N/NC(=S)NCOCCOC(C)=O)c1OC 5663962 CUTOWPIDJXBYAI-CAOOACKPSA-N 371.415 0.745 30 40 FCEB C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(N)=S)C[C@H](C)O1 19833254 JCHMKVJAVUYDCH-MLKAZLHWSA-N 360.443 0.475 30 40 FCEB N#CC1(C#N)[C@H]2[C@](O)(c3ccc(Br)cc3)N(N)C(=N)[C@]21C#N 36556581 VHDIOPZWFOFSNB-DDTOSNHZSA-N 357.171 0.934 30 40 FCEB C=C1C(=O)[C@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@@]12[C@@H](O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@H]2O 226649695 RYEFZQVSHQBOCF-AMUWJTAXSA-N 364.438 0.374 30 40 FCEB N#Cc1c(CCCNC(=O)[C@H]2COCCO2)nn(-c2ccc(F)cc2)c1N 25166899 ADGSMIKEYAUVCM-MRXNPFEDSA-N 373.388 0.929 30 40 FCEB CC1(N2CCOCC2)CCN(S(=O)(=O)c2cncc(C#N)c2)CC1 528540265 YXJVWJLZAIJVMK-UHFFFAOYSA-N 350.444 0.829 30 40 FCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncccn3)CC2)CC1 1889111425 AOEAEFYDGUUUTC-UHFFFAOYSA-N 357.458 0.630 30 40 FCEB CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)C1 95457906 WIVHDJPUGQRTRN-IUODEOHRSA-N 351.428 0.866 30 40 FCEB N#CCCN(CCN1CCOCC1)C(=O)CNC(=O)c1cccc(F)c1 98078405 BUYBHKIVFSPRBH-UHFFFAOYSA-N 362.405 0.630 30 40 FCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cc(C3CC3)on1)CC2 1565550003 MGJBLBPPYPLYIN-UHFFFAOYSA-N 357.414 0.824 30 40 FCEB CCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C 4816072 YCXVRJPCMQOUBY-CAOOACKPSA-N 358.358 0.311 30 40 FCEB N#CCc1ccc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 12993556 GSUVJVUHJWEASE-AWEZNQCLSA-N 374.422 0.857 30 40 FCEB N#Cc1c[nH]c(=O)n(CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1=O 577512291 JQINYXGZSWDTAE-CQSZACIVSA-N 358.329 0.147 30 40 FCEB NC1=NC(=O)/C(=N/Nc2ccc(Br)cc2C(=O)O)C(O)=N1 1237198 HHNRWGBUYJXGGX-UHFFFAOYSA-N 354.120 0.727 30 40 FCEB O=C(O)CNC(=O)C[C@@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O 6536158 VTVWTZFYBVVYTF-QSEIOMAKSA-N 373.394 0.680 30 40 FCEB N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccc(Cl)cc3)c1=O)CCC2 22835337 XJBDLBSUKUVZDK-LBPRGKRZSA-N 361.785 0.921 30 40 FCEB C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 95912745 HLVWYILWVYNUAJ-AGVOTIIXSA-N 364.438 0.376 30 40 FCEB biogenic,in-vitro Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@H]2CCCN(S(C)(=O)=O)C2)C1 328883537 XXWTXPCGPCGWJS-OLZOCXBDSA-N 355.464 0.547 30 40 FCEB CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=N/Nc1nccs1 101002331 SZQGLQCYYNIJTA-LFIBNONCSA-N 364.412 0.981 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 101318809 VEZYMFDICNHBLE-SAFUZZNQSA-N 370.452 0.943 30 40 FCEB N#Cc1cc2c(=O)n3ccccc3nc2n([C@@H]2CCS(=O)(=O)C2)c1=O 5152501 ZUKIJQKFLBJULC-LLVKDONJSA-N 356.363 0.241 30 40 FCEB CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCC(=O)N(C)C 6210868 KOHRWOUDXRPOHR-GIJQJNRQSA-N 374.401 0.785 30 40 FCEB CC(C)n1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 6907252 VRQPSMOEUKFILY-UHFFFAOYSA-N 367.369 0.773 30 40 FCEB N#Cc1cnc(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1N 12557580 OPZSRHYGOJMXRR-UHFFFAOYSA-N 361.408 0.867 30 40 FCEB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NO)n2CC(C)C 12576299 VBXJUNYDNOFSSN-UHFFFAOYSA-N 351.407 0.780 30 40 FCEB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC#N)C1=O 32789006 KGLYGIMYKHIBRC-KRWDZBQOSA-N 358.354 0.298 30 40 FCEB C#C[C@H]1COCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 585087090 WRJIMRVFFMMSTL-HOTGVXAUSA-N 362.451 0.948 30 40 FCEB C=CCn1c(N/N=C\c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 5208997 ZCTRIBXYEHOCAG-ZDLGFXPLSA-N 354.370 0.771 30 40 FCEB C=CCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 5646619 ZCTRIBXYEHOCAG-VCHYOVAHSA-N 354.370 0.771 30 40 FCEB CCn1ncc(Cl)c1C(=O)O/N=C(/N)c1ccc(OCC(N)=O)cc1 6556046 PSESPQSULBBPNP-UHFFFAOYSA-N 365.777 0.898 30 40 FCEB CN(CC(=O)NCCNc1cccc(F)c1C#N)[C@H]1CCS(=O)(=O)C1 53469153 BCEHKIRKHYCGFQ-LBPRGKRZSA-N 368.434 0.344 30 40 FCEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 40116152 ZULZMHSMYAOAHG-UHFFFAOYSA-N 363.461 0.929 30 40 FCEB CCN(C[C@@H](C)C#N)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 56409356 MROFVBRVRROJSW-NWDGAFQWSA-N 354.432 0.160 30 40 FCEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(C)C)[C@H]2O)cc1 138757170 BMNIYWVPBNNPQM-OXGONZEZSA-N 357.428 0.552 30 40 FCEB biogenic C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCN1CCOCC1 408709556 TZQXGSGEIIFARR-UHFFFAOYSA-N 374.441 0.379 30 40 FCEB CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1 409016933 UJTMVXMQWSNRBS-KEBDBYFISA-N 359.386 0.797 30 40 FCEB COC(=O)[C@@H]1Cc2ncn(C)c2CN1S(=O)(=O)c1ccc(C#N)cc1 15676559 JCQCDCBRCICZRZ-AWEZNQCLSA-N 360.395 0.580 30 40 FCEB biogenic,in-vitro O=C1CCC(=O)C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1 109708045 NVTIJPAFNXSBPW-UHFFFAOYSA-N 351.384 0.407 30 40 FCEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc3c(c2)OCCO3)n1 20503583 PFKJDITYVVJCSA-UHFFFAOYSA-N 373.369 0.705 30 40 FCEB O=S(=O)(c1ccc(C/N=C(/O)N2CC(F)C2)cc1)N1CCOCC1 329562924 NIYUKCXHOFWYMW-UHFFFAOYSA-N 357.407 0.775 30 40 FCEB N#Cc1ccc(N2CCC[C@H](N=c3cc[nH]c(-c4nn[nH]n4)n3)C2=O)cc1 1581871455 VLKGVGHPPLWFJQ-ZDUSSCGKSA-N 361.369 0.558 30 40 FCEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(OCC(N)=O)cc1 33045748 FVUILGYMTTZQPF-YRIIZNAFSA-N 350.444 0.918 30 40 FCEB CCn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 6160423 RVBJATDCQQHQHK-UHFFFAOYSA-N 367.369 0.222 30 40 FCEB CCOC(=O)C1=C(N)N=C([C@H](C#N)C(=O)OCC)[C@H](C(=O)OCC)C1 35182987 DOZYLHANTHNZSA-KOLCDFICSA-N 351.359 0.447 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 14094046 RKWOXROIQZPLDZ-UHFFFAOYSA-N 356.338 0.311 30 40 FCEB N#Cc1c(N2CCN(C(=O)C(N)=O)CC2)nc(-c2ccco2)c2c1CCC2 20646994 FAVPZQJGHFJBMT-UHFFFAOYSA-N 365.393 0.836 30 40 FCEB C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccco1 3899210 BDOHZSIJLGOGNP-SFQUDFHCSA-N 359.390 0.584 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)n(C)c2C)c1=O 8428075 AJPULAHESXPYNO-UHFFFAOYSA-N 358.398 0.382 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36386847 PUWZEVGFHNDQGE-UHFFFAOYSA-N 363.483 0.784 30 40 FCEB N#Cc1cccnc1N1CCC(CNC(=O)C(=O)NC[C@@H]2CCCO2)CC1 70897097 LTOCDQTWRWCORO-INIZCTEOSA-N 371.441 0.581 30 40 FCEB C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O 250807432 RYEFZQVSHQBOCF-DWNARWCLSA-N 364.438 0.374 30 40 FCEB N#Cc1cccc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 12881234 NOUVFBVVSSEEQO-ZDUSSCGKSA-N 360.395 0.662 30 40 FCEB CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 16186710 JMWQZSFBPZFWIN-MNOVXSKESA-N 355.799 0.606 30 40 FCEB O=C(CCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 100256838 LOJVONPJBWABIQ-UHFFFAOYSA-N 354.315 0.151 30 40 FCEB O=C[C@]12[C@H]3[C@H]4[C@@H]([C@H]5[C@H]1[C@H]3[C@]5(Br)C41OCCO1)C21OCCO1 103926615 OQPHQSHULHNIFS-UNUVZWPPSA-N 355.184 0.557 30 40 FCEB CCOC(=O)/C(C#N)=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1 4194525 FTCRXQOUNUHNTJ-NBVRZTHBSA-N 366.399 0.562 30 40 FCEB CC(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 65610029 LASWVESNCXOWBM-UHFFFAOYSA-N 350.444 0.389 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CC=C)C(=O)[C@@H]3[C@H]12 100092796 IDNKCKJFYXTYIW-KJCFRMDSSA-N 352.390 0.623 30 40 FCEB Cn1c(=O)c2c(nc(N3CCCCC3)n2CC/N=C2\CCCN2)n(C)c1=O 1068179 APJSOSHLFGPLGO-UHFFFAOYSA-N 373.461 0.206 30 40 FCEB N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCCC3)[C@H]2O)c1 12529663 UVQZEXPBCRLOEJ-OVYGPGRDSA-N 358.398 0.629 30 40 FCEB biogenic,in-vitro O=C1OCC(CO)(CO)N/C1=N/Nc1cc(C(F)(F)F)ccc1Cl 3191436 SWPPVHQUXSXWFP-UHFFFAOYSA-N 367.711 0.954 30 40 FCEB COc1cc(C#N)ccc1OCC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 610513635 OQXSDBDFFBDQJT-UHFFFAOYSA-N 372.381 0.488 30 40 FCEB CN(Cc1ccc(F)cc1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 40161944 NHQOZFPDXLDKGD-UHFFFAOYSA-N 356.357 0.626 30 40 FCEB N#CC1(C(=O)N2CCOC[C@]3(CN(CC4CC4)C(=O)CO3)C2)CCCC1 1565549363 QFEDOTMEDBDUPI-LJQANCHMSA-N 361.442 0.937 30 40 FCEB Cc1cc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)no1 1888844111 YTOVNUYOROEXCW-UHFFFAOYSA-N 360.458 0.855 30 40 FCEB COCC(=O)NC[C@@H]1CCC2(CN(C(=O)c3cccc(C#N)c3)C2)OC1 575405082 RTCFTUQFLLOADI-HNNXBMFYSA-N 357.410 0.942 30 40 FCEB COC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC2(C#N)CCCC2)n1 7029678 CSFVPZBHHQWAOA-UHFFFAOYSA-N 350.400 0.530 30 40 FCEB CN(C)C(=O)CCN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 83844023 KUZGFPBYZIJOBR-UHFFFAOYSA-N 363.506 0.767 30 40 FCEB N#Cc1cccc(S(=O)(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c1 10518819 LSGNVNSNWNWYGU-UHFFFAOYSA-N 363.420 0.957 30 40 FCEB COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccccc2C)CC1=O 5426379 JCBQJUUAFFRABY-GFCCVEGCSA-N 357.366 0.134 30 40 FCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cn2c(=O)oc3ccccc32)C1 225800396 LYYWPBYRWDYPQW-LBPRGKRZSA-N 365.349 0.936 30 40 FCEB C=CCNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11997830 VFZRWGNCYJYLGC-UHFFFAOYSA-N 360.413 0.226 30 40 FCEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CCC(C(N)=O)CC2)C1=O 13099026 BIFGRYKZOREMMS-GOSISDBHSA-N 355.398 0.480 30 40 FCEB C[C@@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1ccc(C#N)cc1 40159184 HRJLIDHWUDEGEQ-LLVKDONJSA-N 358.354 0.760 30 40 FCEB COC(=O)C1(NC(=O)CO/N=C(/N)CN2CCSCC2)CCCCC1 95945053 NXEJNNBMSRAHGC-UHFFFAOYSA-N 372.491 0.316 30 40 FCEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2cnccn2)C3)nc1 96109109 ACKZTYZNKUYDBZ-KDOFPFPSSA-N 351.366 0.911 30 40 FCEB C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@@H]1[C@H]2O)[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O 250807445 RYEFZQVSHQBOCF-UXTQKETNSA-N 364.438 0.374 30 40 FCEB C#CCCN1CCN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1 58179028 BELYRBXYHFGDMA-UHFFFAOYSA-N 354.410 0.247 30 40 FCEB CCOC(=O)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cc1ccccc1 58209509 UMVJOLUPLWKTFL-AWEZNQCLSA-N 370.409 0.790 30 40 FCEB COC1(CNC(=O)c2cccc(C#N)c2)CCN(S(C)(=O)=O)CC1 2069560350 ACPKDUFLWFVROV-UHFFFAOYSA-N 351.428 0.729 30 40 FCEB Cc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N2CCOCC2)o1 12819449 JAMXXUUUYJCGRO-AWEZNQCLSA-N 373.413 0.343 30 40 FCEB COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 20636220 CECJXLJRYYRSSX-UHFFFAOYSA-N 367.365 0.770 30 40 FCEB N#Cc1nccnc1N1CCN(c2nccc(N3CCOCC3)n2)CC1 1149460538 YGIPALBRYSEKML-UHFFFAOYSA-N 352.402 0.301 30 40 FCEB CCN(C(=O)COc1ccc(C#N)cc1OC)[C@H]1CCS(=O)(=O)C1 5629765 SPLKPANUSQYPNF-ZDUSSCGKSA-N 352.412 0.981 30 40 FCEB Cn1c(N)c(/N=C/c2cc(Br)ccc2O)c(=O)n(C)c1=O 3251631 VBXCXYWAILCLTE-OMCISZLKSA-N 353.176 0.885 30 40 FCEB C=CCS(=O)(=O)c1ccc(C)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 40009857 GFEVXZOAURZHJQ-UHFFFAOYSA-N 363.395 0.443 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@H](C/N=C\c1ccccc1O)/N=C\c1ccccc1O 104055328 FQWXCFJNNNZYLV-HSBWQBMCSA-N 358.394 0.719 30 40 FCEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 22851124 REKCDQMVHNJPBR-CQSZACIVSA-N 361.398 0.207 30 40 FCEB O=C(ON1C(=O)CCC1=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 60045000 NMBADBOKWWLASE-LBPRGKRZSA-N 366.395 0.695 30 40 FCEB CS(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1 3353097 TZASCHYSUQUCBP-UHFFFAOYSA-N 371.378 0.774 30 40 FCEB CN(Cc1cnn(Cc2ccccc2)c1)c1c(C#N)c(=O)n(C)c(=O)n1C 24893845 MEEGXPPAAVFEIS-UHFFFAOYSA-N 364.409 0.837 30 40 FCEB C[C@@]1(NCCNS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1 575425441 YYCZBEMMXCCYCH-CQSZACIVSA-N 357.457 0.003 30 40 FCEB COC1=C(OC)[C@@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O 3843040 SEIROUTUMXKUMI-NWDGAFQWSA-N 358.368 0.491 30 40 FCEB biogenic CN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCC#N)C1=O 12406608 XYUQHAUSKNEDHQ-UHFFFAOYSA-N 352.372 0.238 30 40 FCEB Cn1cc(CN[C@H]2CCCN(c3ccc(C#N)cc3F)C2)c(=O)n(C)c1=O 68991377 XRNRLQYLAFJXPM-HNNXBMFYSA-N 371.416 0.853 30 40 FCEB N#C/N=C1\CCCN1CC(=O)/N=C/NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 101160148 GCPGMBXSTCXMPZ-DTQAZKPQSA-N 374.317 0.950 30 40 FCEB CCOC(=O)[C@]1(CC)C(=O)C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]1[C@@H]2[N+](=O)[O-] 100083569 SXNMWIPEGHXBQC-LWZBDFBTSA-N 371.302 0.311 30 40 FCEB COC(=O)[C@@H](NC(=O)CCCOc1ccc(C#N)cc1OC)[C@H](C)O 95945608 NGGSFUNHGGGPSG-ZBEGNZNMSA-N 350.371 0.764 30 40 FCEB CCCCc1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCC2 20648739 GCXVBVMPBMTNNX-UHFFFAOYSA-N 355.442 0.918 30 40 FCEB N#Cc1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)N2CCOCC2)cc1 58166404 IRRVSHDKCSUOMT-AWEZNQCLSA-N 367.452 0.481 30 40 FCEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(C)c1)CS(=O)(=O)C2 10250521 XKTVAUIKCYMHPC-UHFFFAOYSA-N 374.422 0.850 30 40 FCEB C=CCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 18088034 JQDMBKOMTCWTPO-RQZCQDPDSA-N 369.341 0.964 30 40 FCEB biogenic COCCS(=O)(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 72265420 LGCQSTGRAJZOQI-UHFFFAOYSA-N 351.428 0.729 30 40 FCEB Cn1cnc(C(=O)N2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)n1 1614931242 XKUZZVRSDQSNAY-GOSISDBHSA-N 350.382 0.956 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 5325373 VTZREMWVJMIBMX-CXSGWTGMSA-N 370.452 0.943 30 40 FCEB COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1 9288516 WMAGVGMCCYASDY-GIJQJNRQSA-N 372.385 0.434 30 40 FCEB C[C@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)NC1(C#N)CCCCC1 9389162 ZNABOHNXEKETMS-NSHDSACASA-N 364.402 0.591 30 40 FCEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCN(C(=O)N2CCOCC2)CC1 24251620 ULWPJBKFYQMTCH-CRAIPNDOSA-N 365.478 0.499 30 40 FCEB C=C(Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)C(=O)OCC 95959613 CVKXRGYQYHVRDI-UHFFFAOYSA-N 371.191 0.316 30 40 FCEB COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2284701 DJLVNPKDRVGGEA-ZDUSSCGKSA-N 355.398 0.836 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)N(C)Cc2ccc(OC)c(F)c2)C1=O 12984197 CBDRKFMRBGTPQQ-UHFFFAOYSA-N 363.345 0.770 30 40 FCEB C=CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(C)(=O)=O 14155023 WHVPVKHMTMQVGX-UHFFFAOYSA-N 365.455 0.976 30 40 FCEB COC(=O)CN1C(C(C)=O)=C(OC(C)=O)c2ccccc2S1(=O)=O 9304290 SNFCJPLIQREUHG-UHFFFAOYSA-N 353.352 0.685 30 40 FCEB C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(C#N)c1 18360695 OLULNYNCTRVTFH-FZMZJTMJSA-N 365.411 0.852 30 40 FCEB CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 32508446 TVYRLHPKGVFOTK-VJRJVXFNSA-N 363.461 0.238 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O 40040089 TUVUWHVVNDYBOX-UHFFFAOYSA-N 367.409 0.250 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2nc(C(=O)OCC)cs2)C1=O 72278374 YYKNMKSPAPKWGM-UHFFFAOYSA-N 366.355 0.235 30 40 FCEB COCCNC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 575405997 WHWSLHJDUFYBGL-MRXNPFEDSA-N 353.382 0.714 30 40 FCEB C=CCn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2C)n(C)c1=O 4370943 XBDZIIDIKBKLMY-VCHYOVAHSA-N 354.370 0.771 30 40 FCEB NC(=S)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 408742054 OYSGUTXNBORNQN-SDUWKLLGSA-N 355.832 0.523 30 40 FCEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1[C@@H]1CCS(=O)(=O)C1 9669954 MWXUNIPMCRGQLT-DTWKUNHWSA-N 373.460 0.042 30 40 FCEB O=C1C[C@H](C/N=C(/O)N[C@@H]2CCCN(c3ncccn3)C2)CN1C1CC1 329333193 KCHDSQXFBHCHTM-ZIAGYGMSSA-N 358.446 0.960 30 40 FCEB CCOC(=O)C(=O)NCc1ccc(/C=C2/NC(C)=C(C(=O)OC)C2=O)o1 409182751 NPNBVYAPGHATKI-KPKJPENVSA-N 362.338 0.419 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309773 XNXNVOBORRALCU-UEOQCXMFSA-N 358.485 0.918 30 40 FCEB CCN(CCC#N)C(=O)CN1C[C@H]2C[C@H]1[C@@H]2NC(=O)C1CC(F)(F)C1 1615610731 GRMLOSYQAKHSBE-OSAQELSMSA-N 354.401 0.983 30 40 FCEB CCN1C[C@@H](CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)Oc2ccccc21 12642962 MRXPNUCWPOENON-CYBMUJFWSA-N 369.425 0.679 30 40 FCEB COc1ccc(CCN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC 13002185 UGHMTVBKFYFPPI-UHFFFAOYSA-N 358.398 0.652 30 40 FCEB C[C@@H](C(=O)Nc1sccc1C#N)N1CCN(CC(=O)NC2CC2)CC1 22805291 DDZPZKGDJFBHFZ-LBPRGKRZSA-N 361.471 0.843 30 40 FCEB C=CCOC[C@@H]1CN(C(=O)CCS(C)(=O)=O)Cc2nnn(CC)c21 2055747903 YUAUYGBSCCOOIR-LBPRGKRZSA-N 356.448 0.361 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5307346 VMKVKSZNZXDWIV-FJOSAAFMSA-N 354.453 0.930 30 40 FCEB Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccccc2C#N)n(C)c1=O 12525394 WPZABPQKUOOLQX-UHFFFAOYSA-N 352.354 0.334 30 40 FCEB C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 103635842 VTZRUMKJVGFNAZ-IINYFYTJSA-N 350.327 0.269 30 40 FCEB CCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1 2220451 VCRWHFFSQUYIOM-DDCYPFOISA-N 358.375 0.090 30 40 FCEB COC(=O)c1ccn(CSc2nncn2/N=C/c2cnn(C)c2C)n1 2733120 RQMRMHXMXLALHD-REZTVBANSA-N 360.403 0.935 30 40 FCEB N#Cc1ccc(OCC(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1 22498507 RLJPIEKMPZQXKV-UHFFFAOYSA-N 358.398 0.533 30 40 FCEB Cn1c(=O)n(C)c2cc(NC(=O)CSc3ncc(C#N)c(N)n3)ccc21 4414007 JJNAPSVULBJXGL-UHFFFAOYSA-N 369.410 0.852 30 40 FCEB COC(=O)CC[C@H](NC(=S)N/N=C(/C)c1ccccn1)C(=O)OC 6374112 LYXQTZMJTROGIT-XACIZNRCSA-N 352.416 0.765 30 40 FCEB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12 33169977 LMHWALYUQBLTLP-UHFFFAOYSA-N 354.370 0.249 30 40 FCEB CC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1 35455854 ZMOXNUGOJSHBRR-JVJFMLDRSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@@H]2CCCN(S(C)(=O)=O)C2)C1 328883536 XXWTXPCGPCGWJS-CHWSQXEVSA-N 355.464 0.547 30 40 FCEB CCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1-c1ccco1 14158309 KPRXSHIGGVCZFK-UHFFFAOYSA-N 358.383 0.978 30 40 FCEB N#CCCNC(=O)CN1CCN(c2ccc(Br)cn2)CC1 40088709 HOCHWDVGFNYGDC-UHFFFAOYSA-N 352.236 0.996 30 40 FCEB C[C@@H](C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)S(C)(=O)=O 48290201 MXRXZLIXLYHVRZ-JTQLQIEISA-N 352.416 0.505 30 40 FCEB Cn1cnc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)c1 206606549 IRQJZNHZLRKSRE-UHFFFAOYSA-N 361.431 0.277 30 40 FCEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCC(NS(C)(=O)=O)CC1 11717585 ADCNBQVERTVOSD-GFCCVEGCSA-N 350.444 0.899 30 40 FCEB Cn1ccnc1C(=O)[C@H](C#N)C(=O)c1nc(S(C)(=O)=O)n2ccccc12 101735932 HFUJQWSDOBPABW-SNVBAGLBSA-N 371.378 0.677 30 40 FCEB COC(=O)CC[C@@H](NC(=S)N/N=C(/C)c1ccccn1)C(=O)OC 6374115 LYXQTZMJTROGIT-HIPMGEKLSA-N 352.416 0.765 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 18180705 BZVNQJMWJJOFFB-VSPQDLKZSA-N 358.398 0.627 30 40 FCEB C#CCCOC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 83812506 HWOOJLYBNLSWJT-ZDUSSCGKSA-N 371.436 0.332 30 40 FCEB C[C@@H](NC(=O)CNc1ccc(C#N)cn1)[C@@H](C)C(=O)Nc1ncccc1O 597654741 XMHIDWNXPJSHPE-VXGBXAGGSA-N 368.397 1.245 30 40 FCEB Cn1nccc1C(=O)O/N=C(/N)c1cnn2c(C(F)(F)F)ccnc12 13644260 ZWWTZJVNCKKISM-UHFFFAOYSA-N 353.264 0.959 30 40 FCEB Cc1ccccc1CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 14164039 XYKXFZKPRMINDQ-UHFFFAOYSA-N 353.426 0.586 30 40 FCEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)CC(=O)N(C)C 40002614 FUAORPRYYNMMNC-UHFFFAOYSA-N 363.462 0.972 30 40 FCEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(N)=O)nnc12 3572779 GKZBIIIFZDAKHL-UHFFFAOYSA-N 358.383 0.517 30 40 FCEB CN1C[C@@H](C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)CC1=O 12326182 SJCLPZKXHWKPCZ-INIZCTEOSA-N 368.437 0.829 30 40 FCEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 101319079 OZCMJXGKYITWAU-VKIUHSEFSA-N 354.453 0.965 30 40 FCEB N#Cc1ncccc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 290841301 WAZRXMRJYOIBTG-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCN(C(=O)N2CCOCC2)CC1 24251627 ULWPJBKFYQMTCH-MAUKXSAKSA-N 365.478 0.499 30 40 FCEB Cn1cnc(C(=O)N2CC[C@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)n1 1565552249 XKUZZVRSDQSNAY-SFHVURJKSA-N 350.382 0.956 30 40 FCEB CS(=O)(=O)OC[C@@H]1OC(c2ccccc2)O[C@H]1COS(C)(=O)=O 1691438 WNWIMGHYIRJHFG-RYUDHWBXSA-N 366.413 0.422 30 40 FCEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)n1 9154350 MQRDNWYRRYMZHW-UHFFFAOYSA-N 368.484 0.766 30 40 FCEB Cn1c([N+](=O)[O-])cnc1-c1nc(/C=N/N2CCS(=O)(=O)CC2)cs1 17109359 ZVWZZBJPBIOLCD-MKMNVTDBSA-N 370.416 0.516 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 35973991 RLIPVFLPVBDQOK-UHFFFAOYSA-N 353.444 0.304 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 35269229 PWAAGKFXHUCQKB-UHFFFAOYSA-N 359.398 0.573 30 40 FCEB N#Cc1ccc(NC(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1 40152966 FQVQGMSDBWIOJY-UHFFFAOYSA-N 369.381 0.383 30 40 FCEB CN1CCN(CC#CCOC2CCN(c3nccc(N(C)C)n3)CC2)CC1 1888866475 OXXMOSXYYKNOCB-UHFFFAOYSA-N 372.517 0.779 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)c1=O 10852972 MYTUGNFBLFQGBX-YPMHNXCESA-N 361.402 0.306 30 40 FCEB CO/N=[N+](\[O-])CC(=O)N1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 100219668 TULYGVSHLGENHB-SDXDJHTJSA-N 372.403 0.400 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 28673769 XQZMSDGUGRPDRL-JTQLQIEISA-N 359.338 0.226 30 40 FCEB CN(C)[C@@H](CNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O)c1ccco1 101695677 HGKSUARNMQZATJ-AWEZNQCLSA-N 371.441 0.626 30 40 FCEB C#CCN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C1CCCCC1 57994942 GRMLPBNZMICJFK-UHFFFAOYSA-N 357.414 0.228 30 40 FCEB COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2nccnc2C#N)C1 1776007901 LDLGOHXIKHVRMZ-UHFFFAOYSA-N 354.370 0.016 30 40 FCEB CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)CC(=O)NC1CC1 58185879 GWYGZWYALFMCEL-UHFFFAOYSA-N 352.398 0.893 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 100151374 SDHTXBWLVGWJFT-IGIIZREMSA-N 364.438 0.376 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 101318814 VEZYMFDICNHBLE-PUSDIMDNSA-N 370.452 0.943 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(CCNC(C)=O)cc2)c1=O 10853930 NIAIEOUGUSDBHY-UHFFFAOYSA-N 368.393 0.463 30 40 FCEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](NC(C)C)[C@@H]3CO[C@@H]2O3)cc1 100087513 BMNIYWVPBNNPQM-XFIYOXNOSA-N 357.428 0.552 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 101307071 VTZREMWVJMIBMX-FRRXILTGSA-N 370.452 0.943 30 40 FCEB C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OCC)cc1 13371994 RJKQZAZKXGZHQP-GJZGRUSLSA-N 359.469 0.800 30 40 FCEB Cn1nnnc1SCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 90607612 XDSUPJOGJKZDBF-UHFFFAOYSA-N 359.415 0.639 30 40 FCEB N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)c1 1775971219 PJUKTOQKWBOHBI-CQSZACIVSA-N 356.382 0.720 30 40 FCEB Cc1oc([C@H](O)[C@@H](O)[C@@H](O)CO)cc1C(=O)OCc1ccc(C#N)cc1 13148111 KTRZDLRWLIYSBA-XIRDDKMYSA-N 361.350 0.564 30 40 FCEB CCN1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 22992179 NTTDUKCHWFFPMS-UHFFFAOYSA-N 364.471 0.779 30 40 FCEB C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(\C#N)C(=O)NCCOC 96793337 SGNOVECUHTUHMA-XYAOMVCZSA-N 373.434 0.263 30 40 FCEB C=CCNC(=O)NC(=O)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1 30197320 HXEDUTXKVAWFFD-UHFFFAOYSA-N 362.405 0.524 30 40 FCEB C=CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 4569466 OJSDVZSIXLPTGP-LLVKDONJSA-N 357.457 0.320 30 40 FCEB C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@H](O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 31157977 JGWDBQRLOBLTHU-GZHIAUNLSA-N 364.394 0.993 30 40 FCEB biogenic,in-vitro C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 34858746 ZTHOHKCJKRLMCA-UHFFFAOYSA-N 359.398 0.573 30 40 FCEB CCC[C@@](C)(O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 89949432 RSXPFTKEQKBBRD-QGZVFWFLSA-N 365.455 0.942 30 40 FCEB Cc1noc(CC(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1 585109103 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357.391 0.722 30 40 FCEB Cc1nn(-c2ccccc2)c(O)c1/C=N/CCNC(=O)c1nonc1N 18271635 IKEQGORPPICDON-GIJQJNRQSA-N 355.358 0.700 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 36386379 RFOQEYMMLPAKQN-UHFFFAOYSA-N 351.472 0.912 30 40 FCEB C=C1C(=O)[C@]23[C@@H]4C[C@@H]5C(C)(C)CCC(=O)[C@@]5(C(=O)O4)[C@@H]2C(=O)C[C@@H]1[C@H]3O 100359470 RQBHRXSVHJZFCL-LILDALFTSA-N 358.390 0.999 30 40 FCEB Cc1ccc(N/C(=N\OCC(=O)N2CCOCC2)c2nonc2N)cc1 4656685 WHGLCHOJBFMQLU-UHFFFAOYSA-N 360.374 0.609 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)N3CCc4sccc4C3)c1=O)CCC2 12924382 IUZRKYZODFLGMK-UHFFFAOYSA-N 356.407 0.474 30 40 FCEB COC(=O)C(=O)[C@H]1CSC2=C(CS(=O)(=O)c3ccccc32)C1=O 104242790 JXVQOHFSFCWZRH-VIFPVBQESA-N 352.389 0.859 30 40 FCEB CS(=O)(=O)N[C@H]1CCCN(CC(=O)N(CCC#N)c2ccccc2)C1 32916286 ZWQZCSAAEKIUAT-HNNXBMFYSA-N 364.471 0.947 30 40 FCEB C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NC(=O)NC2CC2)cc1 55863571 WUGLRTQDILFZFK-UHFFFAOYSA-N 366.443 0.893 30 40 FCEB NC(=O)C1=C(O)C[C@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@@]2(O)C1=O 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C=C(C)COC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 16246727 UUKIKMOKLCETDD-UHFFFAOYSA-N 354.428 0.817 30 40 FCEB N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1ccccc1 19819333 VXLQFDQKJPLBCO-STQMWFEESA-N 351.366 0.830 30 40 FCEB C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C 29477570 WPDITXOBNLYZHH-XPSDAWRDSA-N 368.470 0.949 30 40 FCEB in-vitro O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2Br)C(=O)N1 6505561 KUPARBLYPGVVAU-UHFFFAOYSA-N 356.092 0.491 30 40 FCEB Cn1c(=O)/c(=C/c2ccccc2F)s/c1=C(\C#N)C(=O)N1CCCC1 105629334 QKMMLANMYJGERL-PSINUIHNSA-N 357.410 0.711 30 40 FCEB C=CCOC[C@H](NC(=O)[C@H](COC)NC(=O)OC(C)(C)C)C(=O)OC 1297030570 WUSUIEJKIZFPQR-RYUDHWBXSA-N 360.407 0.387 30 40 FCEB CCOC(=O)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cc1ccccc1 58209510 UMVJOLUPLWKTFL-CQSZACIVSA-N 370.409 0.790 30 40 FCEB CC1(N2CCOCC2)CCN(S(=O)(=O)c2cccnc2C#N)CC1 528535083 DQCBQGBMHBPWAZ-UHFFFAOYSA-N 350.444 0.829 30 40 FCEB COC(=O)c1ccn(CSc2nncn2/N=C/c2cc(C)nn2C)n1 2733610 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CCn1c(N/N=C/c2ccc(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C 4032267 HYEZNQXVGBTANU-GIJQJNRQSA-N 372.385 0.906 30 40 FCEB C=CCNC(=O)CN(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10430898 CWKPKSHJOLMRIB-UHFFFAOYSA-N 357.414 0.296 30 40 FCEB Cn1c(=O)n(CCC#N)c(=O)c2c1nc1n2C[C@H](O)CN1c1ccccc1 13511997 QRFBMRYRYHWMOA-CYBMUJFWSA-N 366.381 0.323 30 40 FCEB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2sccc2C#N)n(C)c1=O 6657711 KPJYPCZNRJUANZ-UHFFFAOYSA-N 372.410 0.786 30 40 FCEB C=CCNC(=O)CN1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1 22358837 FMRIZIHKQGXAEM-UHFFFAOYSA-N 365.478 0.065 30 40 FCEB CS(=O)(=O)OCCOCCOCCOCCO[C@H]1CCCCO1 142112392 IHVHEXYPQZJGKH-AWEZNQCLSA-N 356.437 0.556 30 40 FCEB COc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1S(=O)(=O)N(C)C 14144256 FNDQWJQXCXMVAC-UHFFFAOYSA-N 364.387 0.047 30 40 FCEB COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 9577588 OZCMJXGKYITWAU-QQOGMKOOSA-N 354.453 0.965 30 40 FCEB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 9690315 KFHLSCYJSXXYEC-AWEZNQCLSA-N 366.421 0.965 30 40 FCEB Cc1nc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cn1C 225491952 PKSOBMVYZSKYNK-LBPRGKRZSA-N 362.415 0.622 30 40 FCEB COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N=C(S)NC(=O)[C@H]1C#N 6411158 DTRJWBMNFMHKJV-BZNIZROVSA-N 361.379 0.735 30 40 FCEB Cn1cc(CN[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)c(=O)n(C)c1=O 68991375 XRNRLQYLAFJXPM-OAHLLOKOSA-N 371.416 0.853 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306664 VMKVKSZNZXDWIV-MMEFHMBZSA-N 354.453 0.930 30 40 FCEB C=CCNS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C 11904683 QOOMVGWEVFRTEW-UHFFFAOYSA-N 358.441 0.834 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)NCCOc2ccccc2OC)c1=O 10855010 FTTHMCMYRHXORU-UHFFFAOYSA-N 372.381 0.105 30 40 FCEB COc1ccc(C#CC(=O)NC[C@@H]2CCN(c3cnn(C)c(=O)c3)C2)cc1 23581419 NBBLDSVOCGYLPD-INIZCTEOSA-N 366.421 0.783 30 40 FCEB C=C(C)C(=O)OCCOC(=O)NCCNC(=O)OCCOC(=O)C(=C)C 4016243 GBZSMEKOXGVIPA-UHFFFAOYSA-N 372.374 0.677 30 40 FCEB CN1C[C@H](C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)CC1=O 12326186 SJCLPZKXHWKPCZ-MRXNPFEDSA-N 368.437 0.829 30 40 FCEB Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1 244986216 JKVZLDFAIQKBCR-HAQNSBGRSA-N 362.415 0.750 30 40 FCEB CCN(CC)S(=O)(=O)c1ccc(NN=C(C(=O)C#N)C(=O)C#N)cc1 1554503626 UMGJNFWLVZIRCQ-UHFFFAOYSA-N 361.383 0.670 30 40 FCEB C[C@H](C(=O)Nc1cccc(C#N)c1)n1cnc2c1c(=O)n(C)c(=O)n2C 4829808 RRGGWEABWXAJGS-SNVBAGLBSA-N 352.354 0.505 30 40 FCEB C/C(=N/NC(=N)N)c1cnc(N/N=C(\C)c2cnc(NN)nc2C)nc1C 17142392 WCBDPEPNIIYFQK-OPIBOAQXSA-N 370.425 0.212 30 40 FCEB COC(=O)c1cc(/C=c2/sc(=C(C#N)C#N)n(C3CC3)c2=O)oc1C 84028419 VPXGTVXTUIHFSG-MKMNVTDBSA-N 355.375 0.959 30 40 FCEB N#Cc1ccccc1OCC(=O)N1CCN(CC(=O)N2CCCC2)CC1 25194901 VNROUOVXEKFXBY-UHFFFAOYSA-N 356.426 0.704 30 40 FCEB COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N[C@](C)(C#N)C(C)C)n1 7029605 JNKXDLUBJBFWNF-OAHLLOKOSA-N 352.416 0.632 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@@H]2CCOc3ccccc32)c1=O 21593325 HDKZLVMBKHZAQW-CQSZACIVSA-N 354.366 0.542 30 40 FCEB C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58217501 UHSYRCAGKUNNKE-QGZVFWFLSA-N 355.354 0.337 30 40 FCEB C#CCN1CCN(C(=O)CN2CCCN(C(=O)c3ccsc3)CC2)CC1 72309117 ABXPGBYECYKDDK-UHFFFAOYSA-N 374.510 0.673 30 40 FCEB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(c2cc(C#N)ccn2)CC1 25941118 DYTHGWLAAHULIH-LBPRGKRZSA-N 353.434 0.670 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155443 SZOPSAFLRCYJCX-RBOSQNBPSA-N 370.442 0.309 30 40 FCEB biogenic,in-vitro CN(C)C(=O)N1CCOC[C@]2(C1)CN(c1ccc(C#N)cc1)C(=O)CO2 96240142 LMNWLABOPSNIDW-SFHVURJKSA-N 358.398 0.674 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3F)n2CCO)n(C)c1=O 4170702 OMTYHMLZYBNMFL-GIJQJNRQSA-N 360.349 0.011 30 40 FCEB biogenic N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC(C(N)=O)CC1 58201178 WUGPXVYZDHFRID-UHFFFAOYSA-N 352.398 0.880 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2[C@H](C)CCC[C@H]2C)c1=O 70015510 XZXXSHLKQFPLPT-ZIAGYGMSSA-N 362.430 0.333 30 40 FCEB Cc1cc(C)n(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N 409412038 QIKAVGAPDQPADC-UHFFFAOYSA-N 360.395 0.623 30 40 FCEB NC(N)=NS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1 1568801 YFTIZNOAWJPKRG-UHFFFAOYSA-N 350.400 0.472 30 40 FCEB Cn1nc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c2ccccc2c1=O 4768328 GJPHGAVECAVNFH-SFHVURJKSA-N 354.366 0.899 30 40 FCEB CCOC(=O)C(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C#N 5007105 OXDQTXYZWZDQBK-UHFFFAOYSA-N 351.384 0.902 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155678 NYLNHNDMNOPWAZ-ZLEFDVGRSA-N 372.458 0.533 30 40 FCEB biogenic,in-vitro CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1=O 31794374 PYJGTDFLGBJJMW-UHFFFAOYSA-N 361.289 0.588 30 40 FCEB C=C1C(=O)[C@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 105363234 SDHTXBWLVGWJFT-BPHUXCMESA-N 364.438 0.376 30 40 FCEB N#Cc1ncccc1N1CCN(c2ccc(N3CCOCC3)nn2)CC1 1889110009 XAPZXLQPUIYOGH-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C#CCNC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19097979 OMYHSYNQXYYMFM-UHFFFAOYSA-N 365.440 0.340 30 40 FCEB CCOC(=O)c1ccc(N/N=C(/C(=O)N2CCOCC2)C(N)=S)cc1 101392289 FZSPPBYJTKPEDY-CPNJWEJPSA-N 364.427 0.776 30 40 FCEB CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)Cc3ccccc3CC#N)C2)C1 685942629 QBMFHHJNNZTYDC-OAHLLOKOSA-N 354.410 0.100 30 40 FCEB Cn1nc(C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)ccc1=O 1776001046 WKUVHHZDTJJZBH-CQSZACIVSA-N 353.382 0.978 30 40 FCEB C/C(=N\Nc1ncc(/C(C)=N/NC(=N)N)c(C)n1)c1cnc(NN)nc1C 16941948 WCBDPEPNIIYFQK-HGELYGIESA-N 370.425 0.212 30 40 FCEB COc1nc(C)nc(N/C(O)=N/S(=O)(=O)c2ccsc2C(=O)O)n1 26893049 LOQQVLXUKHKNIA-UHFFFAOYSA-N 373.372 0.663 30 40 FCEB in-vitro CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H](O)[C@H]4O[C@@H]4[C@@]2(C)[C@H]13 100999635 DGNOPGIIPQKNHD-UNHFYDTBSA-N 362.378 0.758 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)c3ccc4c(c3)OCCO4)c1=O)CCC2 7861992 YCXRGBYLPWORJM-UHFFFAOYSA-N 353.334 0.482 30 40 FCEB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cn2cnc(C#N)n2)C1=O 14144270 NOEXVVRTPHYHDL-QGZVFWFLSA-N 367.369 0.124 30 40 FCEB C=CCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 4135221 VEMYUGIAXAPXEL-VCHYOVAHSA-N 354.370 0.771 30 40 FCEB CN(C)S(=O)(=O)c1cccc(C(=O)NC/C(O)=N/c2ncn[nH]2)c1 23141837 MJZPQUIMTACIFO-UHFFFAOYSA-N 352.376 0.073 30 40 FCEB C=CCNS(=O)(=O)c1cccc(C(=O)NCCNC(=O)N(C)C)c1 95458502 WDWZBNWNSAJOPX-UHFFFAOYSA-N 354.432 0.152 30 40 FCEB OC[C@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 107892860 BZVNQJMWJJOFFB-QELBGXIZSA-N 358.398 0.627 30 40 FCEB O=S1(=O)CCC[C@@H]1C/N=C(/O)N1CCN(c2ccc(F)cn2)CC1 329257776 DEEDPBOLDIMXGF-CYBMUJFWSA-N 356.423 0.834 30 40 FCEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccnnc2)C3)nc1 96109110 MYIKLCZJFOOUBC-QAPCUYQASA-N 351.366 0.911 30 40 FCEB C[C@@](C#N)(NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)C1CC1 5871139 MZMQPGWEGIXEDF-SFHVURJKSA-N 354.366 0.786 30 40 FCEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C 21839824 WQIUYJJVWGDZSC-GFCCVEGCSA-N 369.443 0.657 30 40 FCEB CN(Cc1cnn(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 24481386 KXGHZFNORJIKIY-UHFFFAOYSA-N 361.427 0.571 30 40 FCEB CN(C)c1nc(O)cc(CN(C)[C@H]2CCN(C(=O)c3ccc(C#N)[nH]3)C2)n1 555230713 OJZCUDMXVKBZNM-AWEZNQCLSA-N 369.429 0.794 30 40 FCEB COc1ccc(CCNc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)cc1 101693460 RQFWHTDXAYOAAH-UHFFFAOYSA-N 368.437 0.981 30 40 FCEB O=C(O)COc1cccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)c1 6241234 IOPFSCUJXIQNEY-JFEKIERCSA-N 351.340 0.546 30 40 FCEB C=CCNC(=O)NC(=O)CN1C[C@@H](C(=O)NCCC)Oc2ccccc21 8023832 KKMVXVGLIGQPHT-HNNXBMFYSA-N 360.414 0.792 30 40 FCEB C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccccc1C#N 12791249 MTEYHTCOZFYYBC-SMDDNHRTSA-N 365.411 0.852 30 40 FCEB Cc1ccc(-c2nnnn2[C@H]2C/C(=N\NC(N)=S)[C@@H]3OC[C@@H]2O3)cc1 101094704 YYSSBGGIXORYLW-QJLVKKIYSA-N 359.415 0.524 30 40 FCEB CCC(=O)NC1=C(N2C[C@@H]2C)C(=O)C(NC(=O)CC)=C(N2C[C@@H]2C)C1=O 104327119 VEVOWPAWRNCMBF-ZGQFQNTISA-N 360.414 0.022 30 40 FCEB C=CCNC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C 21839826 WQIUYJJVWGDZSC-LBPRGKRZSA-N 369.443 0.657 30 40 FCEB Cn1c(N2CCC(c3nnc4ccccn34)CC2)c(C#N)c(=O)n(C)c1=O 22195406 FAMZHSPBHXCQIJ-UHFFFAOYSA-N 365.397 0.382 30 40 FCEB CC1(C)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O 32986517 WESJHPRPYFJHCQ-UHFFFAOYSA-N 369.425 0.533 30 40 FCEB CCN(CC)S(=O)(=O)c1ccc(NN=C(C(=O)OC)C(=O)OC)cc1 103441404 ZEWZHQWHBABYED-UHFFFAOYSA-N 371.415 0.831 30 40 FCEB CCN1C(=O)/C(=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 26965408 SVZIXOXFKCBBHH-VFDYIDLISA-N 366.468 0.408 30 40 FCEB O=S1(=O)CCC[C@H]1C/N=C(/O)N1CCN(c2ccc(F)cn2)CC1 329257777 DEEDPBOLDIMXGF-ZDUSSCGKSA-N 356.423 0.834 30 40 FCEB C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@@H](O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 31157969 JGWDBQRLOBLTHU-YCGJVNEDSA-N 364.394 0.993 30 40 FCEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)NCCCN2CCC[C@@H](C(N)=O)C2)cc1 58245594 IUTABCAQNZDVKA-CQSZACIVSA-N 350.444 0.424 30 40 FCEB Cn1c(=O)/c(=C/c2cccc(F)c2)s/c1=C(\C#N)C(=O)N1CCCC1 105629283 JFRNUFWADDXCPQ-XYAOMVCZSA-N 357.410 0.711 30 40 FCEB C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@@H](O)[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O 250807450 RYEFZQVSHQBOCF-ZQYHSBIVSA-N 364.438 0.374 30 40 FCEB C=C1C(=O)[C@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O 575447503 RYEFZQVSHQBOCF-CUBFWGJGSA-N 364.438 0.374 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)NC(=O)CO3)c1=O 10850736 BSJGGGJPPKUKPS-UHFFFAOYSA-N 354.322 0.115 30 40 FCEB Cn1nnc2c(N3CCN(C(=O)Nc4ccccc4C#N)CC3)ncnc21 13534820 CFQLSSQWKYAMSV-UHFFFAOYSA-N 363.385 0.984 30 40 FCEB N=C(N)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccco1 104293664 GOKLMCLPXMCDON-HSWQHBDASA-N 371.313 0.757 30 40 FCEB CC(C)(C)N1C[C@H](N/C(O)=N/C[C@H]2CCCN2S(C)(=O)=O)CC1=O 328780016 GXBPTIIMZKPGLF-VXGBXAGGSA-N 360.480 0.313 30 40 FCEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23329906 VFIMALSAYJQNKX-AWEZNQCLSA-N 350.400 0.776 30 40 FCEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1[C@@H]1CCS(=O)(=O)C1 9669955 MWXUNIPMCRGQLT-RKDXNWHRSA-N 373.460 0.042 30 40 FCEB C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(NC(C)=O)cc1 13375871 BRUWCHDISAXORJ-GJZGRUSLSA-N 372.468 0.360 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N\Nc1ccccc1 18180699 BZVNQJMWJJOFFB-SWZWJJTLSA-N 358.398 0.627 30 40 FCEB CCOC(=O)[C@H]1C(=O)C(=O)N/C1=N/Nc1ccc(Cl)cc1[N+](=O)[O-] 103587022 ZXJMLVSYQOSYOQ-VIFPVBQESA-N 354.706 0.852 30 40 FCEB CCN(CC)/C(C=[N+]=[N-])=N\C(=N)NS(=O)(=O)c1ccc(OC)cc1 104237897 BNQBGYIFBZSXKO-AQTBWJFISA-N 352.420 0.949 30 40 FCEB N#Cc1ccc(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)nc1 1888849385 GOSIBNXYMIFZER-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C=CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3316627 WQIHHHSRZOAAAK-UHFFFAOYSA-N 352.412 0.930 30 40 FCEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 30926559 PYETZKYXDAUZNZ-LBPRGKRZSA-N 373.425 0.962 30 40 FCEB N#Cc1ccc(N2CCN(c3cc(N4CCOCC4)ncn3)CC2)nc1 78022689 DKIVHRBVKYCIGS-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB COc1ccccc1[B-]12OCC[N+]1(CNC(=O)c1ccccc1O)CCO2 195792755 YWMTZFMPNLNVIO-UHFFFAOYSA-N 370.214 0.811 30 40 FCEB C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 70454188 SDHTXBWLVGWJFT-KJKVQUAFSA-N 364.438 0.376 30 40 FCEB biogenic,in-vitro COc1ccccc1[C@H](C)NC(=O)CO/N=C(/N)CN1CCC(O)CC1 84660821 LFKWPIBWGDUACS-ZDUSSCGKSA-N 364.446 0.618 30 40 FCEB N#CCCN1CCN(C(=O)C(=O)Nc2ccc(N3CCCC3)nc2)CC1 602081441 XKOAYMOUBLLHSJ-UHFFFAOYSA-N 356.430 0.678 30 40 FCEB COc1cccc(/C=N/n2nnnc2N)c1OCC(=O)N1CCCCC1 1005400 BHGNSUNFNVGRBX-VCHYOVAHSA-N 359.390 0.537 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)C)CN2)cc1OC 40386981 HQMUZALHDZOAKI-UHFFFAOYSA-N 356.448 0.957 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245318927 XNXNVOBORRALCU-LRHOFQCNSA-N 358.485 0.918 30 40 FCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)Cc1ccc(F)cn1)CC2 1565549909 IXIGLTQBYWDXCN-UHFFFAOYSA-N 359.405 0.422 30 40 FCEB COc1ccccc1OCC#CCNC(=O)CCn1ccc(=O)[nH]c1=O 90610339 HRBPYEQNSFCQPW-UHFFFAOYSA-N 357.366 0.134 30 40 FCEB CO/N=[N+](\[O-])CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 100219258 ORIFUWXCDRNEBQ-SDXDJHTJSA-N 360.367 0.530 30 40 FCEB Cc1nnc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1N 408720237 JTUVKVUHPVEGSL-YIXHJXPBSA-N 356.140 1.123 30 40 FCEB C=CCOc1ccccc1C(=O)N1CCN(C(=O)CN2CCOCC2)CC1 40068166 QALUJYKMUWOELP-UHFFFAOYSA-N 373.453 0.868 30 40 FCEB CCCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 4811769 XGFNZEYFFFKYRS-VCHYOVAHSA-N 356.386 0.995 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CC=C)C(=O)[C@@H]3[C@H]12 100092803 IDNKCKJFYXTYIW-FYRXKUJXSA-N 352.390 0.623 30 40 FCEB COc1ccccc1OCCNC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7385449 UEZZDUPIKUGSLW-UHFFFAOYSA-N 356.382 0.936 30 40 FCEB C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](CC)(c2ccc(F)cc2)C1=O 4514119 JIKIHRFWRMLYHH-KRWDZBQOSA-N 362.361 0.995 30 40 FCEB CNS(=O)(=O)c1cccc([C@H](C)NC(=O)N2CCO[C@@H](C#N)C2)c1 264424921 VQPKZFOXHGBEHO-AAEUAGOBSA-N 352.416 0.590 30 40 FCEB CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 32508447 TVYRLHPKGVFOTK-PZJVGBMKSA-N 363.461 0.238 30 40 FCEB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCNc1cccc(F)c1C#N 48234907 QWVLGHMMAQKWRI-UHFFFAOYSA-N 359.361 0.543 30 40 FCEB C#CCNC(=O)N[C@]1(C(=O)NCCN2CCOCC2)CCc2ccccc21 72293075 CUTVYGPNBYGSHJ-HXUWFJFHSA-N 370.453 0.209 30 40 FCEB O=C1C=CC(=O)[C@@]23[C@H]4[C@H]5[C@H]6[C@@H]5[C@H](n5c(=O)n(-c7ccccc7)c(=O)n5[C@H]62)[C@@]143 257347151 WCWFAMDFOHIJEU-HUSCIFMKSA-N 359.341 0.097 30 40 FCEB C=CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CC=C)C(=O)[C@@H]2[C@H]31 100092791 IDNKCKJFYXTYIW-HUXDRDGTSA-N 352.390 0.623 30 40 FCEB CN(C)C1(CNc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)CCCC1 101692907 WKYKPDVYHCLLPA-UHFFFAOYSA-N 359.474 0.605 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245227461 NXZFGSYSPKSJBK-OJOVYZNWSA-N 373.453 0.518 30 40 FCEB COC1=C(OC)[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O 3843041 SEIROUTUMXKUMI-VXGBXAGGSA-N 358.368 0.491 30 40 FCEB biogenic C=CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(=O)NC1=S 2334250 UPNSWBHJXLRQLB-MHWRWJLKSA-N 368.396 0.131 30 40 FCEB N#Cc1ncn(CC(=O)NCC(=O)Nc2ccccc2Br)n1 14144225 BTRKQDBNDYYLST-UHFFFAOYSA-N 363.175 0.667 30 40 FCEB CS(=O)(=O)N1NC(=N)/C(=N/Nc2ccc(Br)cc2)C1=N 4478181 DMKQVKOXTAFDIO-YBPNIDACSA-N 359.209 0.951 30 40 FCEB CS(=O)(=O)N1CCC(C(=O)OCC(=O)NC2(C#N)CCCCC2)CC1 11594976 JTEJEDVHACLWBC-UHFFFAOYSA-N 371.459 0.544 30 40 FCEB CCOC(=O)C1=C(COC(=O)COc2ccccc2C#N)NC(=O)N[C@H]1C 12875068 VMJVZGRAFOMXTH-NSHDSACASA-N 373.365 0.999 30 40 FCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)cc1F 519578294 YSMAFKDPFPARNK-FMKPAKJESA-N 367.402 0.802 30 40 FCEB CCN(C(=O)[C@H](C)Sc1ncc(C#N)c(N)n1)[C@@H]1CCS(=O)(=O)C1 12554180 PLLKMKAHTCBQCF-GXSJLCMTSA-N 369.472 0.447 30 40 FCEB C/C(=N/Nc1ncc(/C(C)=N\NC(=N)N)c(C)n1)c1cnc(NN)nc1C 104241930 WCBDPEPNIIYFQK-QNSJPTDDSA-N 370.425 0.212 30 40 FCEB COC(=O)[C@@]1(CC(=O)/C=C\c2ccccc2)NC(=S)NC(=O)[C@H]1C#N 5567101 PJKIWICNULDAQC-XQSVNDDMSA-N 357.391 0.715 30 40 FCEB O=C(O)CCNC(=O)c1ccc(N/N=C2\C=CC=C(C(=O)O)C2=O)cc1 142857950 LYOIALCHVKYPKI-DEDYPNTBSA-N 357.322 0.809 30 40 FCEB C=CCN1C(=O)C[C@H](c2cnn(C)c2)C12CCN(CC(=O)N(C)C)CC2 96199888 KXESBHRVECMCSA-MRXNPFEDSA-N 359.474 0.845 30 40 FCEB CCc1nnc2ccc(N3C[C@@H]4CN(c5nccnc5C#N)C[C@H]4C3)nn12 1888900778 ACHPDQDJRRFJRG-CHWSQXEVSA-N 361.413 0.921 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C 3516469 SYQYHFGQYFGPIR-UHFFFAOYSA-N 351.359 0.977 30 40 FCEB O=C(ON1C(=O)CCC1=O)c1ccccc1C(=O)ON1C(=O)CCC1=O 100256832 DUFOYDJEZRIVRH-UHFFFAOYSA-N 360.278 0.128 30 40 FCEB COCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 100375995 ZLXIQBVFSDZODG-JMIUGGIZSA-N 372.385 0.611 30 40 FCEB COc1ccc([B-]23OCC[N+]2(CNC(=O)c2ccccc2O)CCO3)cc1 195792748 OKKFUQIWMJQECV-UHFFFAOYSA-N 370.214 0.811 30 40 FCEB COCC(=O)NC[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 575405930 KZWVGLSNODCWST-INIZCTEOSA-N 353.382 0.714 30 40 FCEB COCCNC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cncn21 585095788 KYWLUQVVPIXSGW-INIZCTEOSA-N 353.382 0.714 30 40 FCEB C=CCN(C(=O)c1ccc(S(=O)(=O)NC)cc1)[C@H]1CCS(=O)(=O)C1 58379318 OYMAPVOZEXPIIN-ZDUSSCGKSA-N 372.468 0.410 30 40 FCEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 22851127 REKCDQMVHNJPBR-AWEZNQCLSA-N 361.398 0.207 30 40 FCEB C=CCn1c(C)c(C)n2c3c(=O)n(CCC(=O)OCC)c(=O)n(C)c3nc12 4314390 VLYGJMZBIAVDJP-UHFFFAOYSA-N 373.413 0.905 30 40 FCEB C[C@H]1CC(=O)C2=C(C1)[C@H](O)[C@@H](O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 31158954 NFQFDMJGZPLWGI-PUEOJAHYSA-N 360.362 0.000 30 40 FCEB biogenic,in-vitro CC(C)[C@H](C#N)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 79112081 OOWDGOAWZLRMKL-GWCFXTLKSA-N 352.416 0.117 30 40 FCEB CCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO 101012005 GHEUHVCGMHDLDT-ZJPYXAASSA-N 350.520 0.639 30 40 FCEB N#Cc1nccnc1N1CCN(c2ccc(N3CCOCC3)nn2)CC1 1149460477 VQZXOQDVJTVDQG-UHFFFAOYSA-N 352.402 0.301 30 40 FCEB O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 639993 CMPOTSZEEVQDLT-UHFFFAOYSA-N 360.278 0.128 30 40 FCEB COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccoc1 4027482 KGBSCWYPKMFVKW-AFIMGQEJSA-N 355.350 0.627 30 40 FCEB biogenic COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC 19681733 VDWISSWJGBBIDS-UHFFFAOYSA-N 367.365 0.770 30 40 FCEB C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1 225924373 FNXZFUIJFHZDTE-UHFFFAOYSA-N 364.475 0.622 30 40 FCEB C#C[C@@H]1COCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 585087092 WRJIMRVFFMMSTL-JKSUJKDBSA-N 362.451 0.948 30 40 FCEB CCc1nnc2ccc(N3C[C@@H]4CN(c5nccnc5C#N)C[C@@H]4C3)nn12 1888900777 ACHPDQDJRRFJRG-BETUJISGSA-N 361.413 0.921 30 40 FCEB CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 39953571 KOCIMZNSNPOGOP-KEAXFYSCSA-N 361.402 0.021 30 40 FCEB NC(N)=Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 58637195 LEONAWXEXCWEQN-UHFFFAOYSA-N 367.456 0.736 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309776 XNXNVOBORRALCU-SKMNJRTFSA-N 358.485 0.918 30 40 FCEB CCNC(=O)NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 202754875 AYVCGJPGDHBXGP-UHFFFAOYSA-N 354.237 0.994 30 40 FCEB CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2O[C@H]2[C@H]2O[C@@]12COC(=O)c1ccccc1 4962900 ASAWUXMEXFAFMU-DBDULZNHSA-N 362.334 0.625 30 40 FCEB biogenic,in-vitro COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2C)cc1 9530480 ZADAVJOQAQAVIG-FJOSAAFMSA-N 354.453 0.965 30 40 FCEB COC(=O)Cc1cc(O)nc(/N=C(\N)Nc2cc(OC)cc(OC)c2)n1 20064192 LPWIAQRUYXKDSG-UHFFFAOYSA-N 361.358 0.973 30 40 FCEB CC1=CC(=O)/C(=C\N[C@@H](CCS(C)(=O)=O)c2nc(C)no2)C(=O)O1 1547203755 XTOKACMEUNJVKM-HUYFXPKMSA-N 355.372 0.357 30 40 FCEB Cn1ccnc1S(=O)(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 1889148965 FSDSKGALBKCWQF-KGLIPLIRSA-N 358.427 0.586 30 40 FCEB CC1=C(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O 49181280 MRTYYJWDYPABSE-MRFNCXEPSA-N 372.458 0.677 30 40 FCEB biogenic,in-vitro CC(C)=CC(=O)CC(=O)C(=O)NCCNC(=O)C(=O)CC(=O)C=C(C)C 102948160 HFTIYKYKYMRZLU-UHFFFAOYSA-N 364.398 0.208 30 40 FCEB CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(C(=O)c3ccc(C#N)[nH]3)C2)n1 555230714 OJZCUDMXVKBZNM-CQSZACIVSA-N 369.429 0.794 30 40 FCEB CN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 24818917 MUTJVIONMYTUNY-UHFFFAOYSA-N 368.434 0.504 30 40 FCEB CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1 253389730 ZMOXNUGOJSHBRR-VUMDJQSXSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro CN1CCN(CC#CCOC2CCN(c3nccnc3C#N)CC2)CC1 1888985974 CBVGARJUJYBYEQ-UHFFFAOYSA-N 354.458 0.584 30 40 FCEB C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 390822392 SDHTXBWLVGWJFT-FAOYHEEQSA-N 364.438 0.376 30 40 FCEB C=CCOC[C@H]1c2nnn(C)c2CCN1S(=O)(=O)c1cn(C)cn1 96045274 LPIFTWYFIKTKNE-LBPRGKRZSA-N 352.420 0.039 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC 101307075 VTZREMWVJMIBMX-WYVXLJGUSA-N 370.452 0.943 30 40 FCEB CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)N2CCO[C@H](C#N)C2)c1 264424924 VQPKZFOXHGBEHO-DGCLKSJQSA-N 352.416 0.590 30 40 FCEB C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O 299846470 SDHTXBWLVGWJFT-BDBXCSFJSA-N 364.438 0.376 30 40 FCEB C[C@@H](CS(C)(=O)=O)/N=C(/O)N1CCN(C(=O)c2ccccn2)CC1 330769777 ZYXZDGWXYKPTHJ-LBPRGKRZSA-N 354.432 0.187 30 40 FCEB CN(Cc1ccccc1N1CCOCC1)c1c(C#N)c(=O)n(C)c(=O)n1C 12543073 FKYQCVQUPHHAIA-UHFFFAOYSA-N 369.425 0.429 30 40 FCEB CNC(=O)c1nc[nH]c1/N=C(/NCCN1CCOCC1)Nc1ccccc1 19360703 VJADNRFFYCQLJO-UHFFFAOYSA-N 371.445 0.791 30 40 FCEB CC(C)CN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387494 JNQXAWVZRFTOFY-UHFFFAOYSA-N 354.461 0.802 30 40 FCEB COC(=O)c1cccc(/C(O)=N/S(=O)(=O)c2c(C)nn(C)c2C)n1 48535655 KNMOOSKOIOQRTN-UHFFFAOYSA-N 352.372 0.912 30 40 FCEB Cn1ccnc1[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 9337969 YDLPXUDKDWQFCS-CQSZACIVSA-N 350.382 0.891 30 40 FCEB C=CC/N=C(\O)NC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 29243489 JTPDZGBOEQHZCQ-UHFFFAOYSA-N 358.402 0.762 30 40 FCEB Cc1cccc(OCC(=O)N2CCN(CC(=O)NCCC#N)CC2)c1C 32913817 ZDBWTENXXRHGNZ-UHFFFAOYSA-N 358.442 0.856 30 40 FCEB N#CC1(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)CCCC1 95998978 TUOXKEFXSZVQMU-AWEZNQCLSA-N 355.460 0.723 30 40 FCEB CCCn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C 4811745 NOCDLAYQDLIVDL-VCHYOVAHSA-N 356.386 0.995 30 40 FCEB C=CCn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2C)n(C)c1=O 4370938 GUFAVYPUSLSHHT-VCHYOVAHSA-N 354.370 0.771 30 40 FCEB CCOC(=O)C1=C(COC(=O)COc2ccc(C#N)cc2)NC(=O)N[C@H]1C 5990588 LLCYUXOOJBBKAR-NSHDSACASA-N 373.365 0.999 30 40 FCEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC(=O)[C@H](C=O)[C@@H]3C(=O)C[C@]21C 36371112 QUFSABVZBCBMNC-JCRZLSAASA-N 364.394 0.649 30 40 FCEB C=CCNC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 21142488 PKHAOCFXSAEZRH-UHFFFAOYSA-N 355.734 0.823 30 40 FCEB C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]12 253390552 JGWDBQRLOBLTHU-ORNNIOOMSA-N 364.394 0.993 30 40 FCEB biogenic,in-vitro C[C@H](O)C/C=C/C=C/C1=C(CO)[C@@H]2O[C@@H](C(C)(C)O)C[C@@]2(O)CC1=O 1772591189 KRNGVPORWIRNLE-JKWVDPPSSA-N 352.427 0.791 30 40 FCEB CCN(C[C@H](C)C#N)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 56409361 MROFVBRVRROJSW-NEPJUHHUSA-N 354.432 0.160 30 40 FCEB Cc1ncn(CC(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c(=O)c1C 225801328 TUSFXWBDJYLPLL-ZDUSSCGKSA-N 354.370 0.202 30 40 FCEB CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c(F)c1 14144519 MNDONMFICWHZEW-UHFFFAOYSA-N 356.361 0.840 30 40 FCEB Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccccn2)c(O)c2ccccc21 100353736 YDLYORNQVDBZEW-UHFFFAOYSA-N 362.349 0.941 30 40 FCEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1Cl 408636696 SZQBFTQOFBLQCO-UHFFFAOYSA-N 362.835 0.946 30 40 FCEB COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 4857446 QQTNCCSWGFWZHU-CQSZACIVSA-N 368.441 0.751 30 40 FCEB CN(C)C(=O)N1CCOC[C@@]2(C1)CN(c1cccc(C#N)c1)C(=O)CO2 96240145 MPBHXPCHZMBDFS-GOSISDBHSA-N 358.398 0.674 30 40 FCEB C=CCNC(=O)CN1CCN(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1 29983482 WPPKRNZIUFTEQH-UHFFFAOYSA-N 362.430 0.478 30 40 FCEB CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)NC(=O)c1ccccc1 1596446 RKOGDVZHKNZGCR-LBPRGKRZSA-N 365.429 0.128 30 40 FCEB N#C[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)NC12CCCC2 10382057 RRAGATLCANVWOY-ZDUSSCGKSA-N 355.398 0.976 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155438 SZOPSAFLRCYJCX-ITEOXOHJSA-N 370.442 0.309 30 40 FCEB biogenic,in-vitro C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)NC)cc1 56139970 PELNAXKFNMDXMM-CYBMUJFWSA-N 372.468 0.410 30 40 FCEB CCCn1c(N/N=C/c2cccc(OC)c2O)nc2c1c(=O)[nH]c(=O)n2C 5208474 ZNINOPPQJFHYEO-GIJQJNRQSA-N 372.385 0.994 30 40 FCEB Cn1c(N2CCN(c3ccccc3Cl)CC2)c(C#N)c(=O)n(C)c1=O 11490478 QUYBFIIKBMLPKR-UHFFFAOYSA-N 359.817 0.936 30 40 FCEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2 10250569 QHRDIFLKSDLUDQ-UHFFFAOYSA-N 374.422 0.850 30 40 FCEB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(c2cc(C#N)ccn2)CC1 25941116 DYTHGWLAAHULIH-GFCCVEGCSA-N 353.434 0.670 30 40 FCEB C[C@H]1CC(=O)[C@H]2[C@@]3(O)C(=O)c4cccc(O)c4[C@@H]4O[C@@]43[C@@H](O)C[C@]2(O)C1 36378600 FXOBIDROVMXPBW-JZWDCWHVSA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro CCN(C[C@H](C)C#N)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 56409357 MROFVBRVRROJSW-VXGBXAGGSA-N 354.432 0.160 30 40 FCEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)nc1 96109116 NAMXYDPSOIWCOD-KDOFPFPSSA-N 351.366 0.911 30 40 FCEB CC(C)S(=O)(=O)N1CCN(c2nc3c(cc2C#N)COCC3)CC1 2086918812 CPWFEESVYCLDNY-UHFFFAOYSA-N 350.444 0.886 30 40 FCEB CN(C(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O)C1(C#N)CCCCC1 4361479 RPJDFZHYKMRRBK-UHFFFAOYSA-N 364.402 0.545 30 40 FCEB C#CCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 12986071 NWNCDPONSJSWRK-CQSZACIVSA-N 351.384 0.887 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C\c3cccc([N+](=O)[O-])c3)n2C)n(C)c1=O 31628443 CINNMJQCPLFLHP-PXNMLYILSA-N 357.330 0.325 30 40 FCEB O=C1C=CC(=O)[C@@]23[C@H]4[C@@H]5[C@H]6[C@H]5[C@H]2n2c(=O)n(-c5ccccc5)c(=O)n2[C@@H]6[C@]143 257347154 WCWFAMDFOHIJEU-QPCSSTAJSA-N 359.341 0.097 30 40 FCEB CCc1ccc(NC(=O)[C@@H]2CC(=O)C(C(=O)OC)=C3C(=O)NCCN32)cc1 8559578 BPFLZVQGKSJJGJ-ZDUSSCGKSA-N 371.393 0.388 30 40 FCEB C=CCNC(=O)NC(=O)CN1CCC(C(=O)NCCCOC(C)C)CC1 47768844 PHJYLTJLTKXCRI-UHFFFAOYSA-N 368.478 0.642 30 40 FCEB Cn1nc(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)ccc1=O 1776001045 WKUVHHZDTJJZBH-AWEZNQCLSA-N 353.382 0.978 30 40 FCEB C[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1cccc(C#N)c1 8719310 RSQMXSGPYWSKLC-NSHDSACASA-N 358.354 0.760 30 40 FCEB CS(=O)(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1 12729490 WNQKTCCCPOSRNE-UHFFFAOYSA-N 356.835 0.727 30 40 FCEB C=CCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 30968191 LOBMJZYEDWVJSO-ODLFYWEKSA-N 368.397 0.982 30 40 FCEB C=CCNC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 95464548 SWYQROXKZLRNAB-GFCCVEGCSA-N 359.382 0.229 30 40 FCEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC(N)=O)nnc12 3521921 SVJBVABTGABWSR-VIFPVBQESA-N 372.410 0.906 30 40 FCEB N#Cc1cc(N2CCN(c3cc(N4CCOCC4)ncn3)CC2)ccn1 287266324 LBJQMQJANOAEDF-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@]1(OCCO)CCOC1 1565520091 FJEUVANBXIKZTO-MRXNPFEDSA-N 367.789 0.434 30 40 FCEB CN/N=C(C(\O)=N\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/[C@@H]1NC(=O)N=C1O 17214678 SSGWIGQGYHMDAX-KNZYWQTRSA-N 365.262 0.715 30 40 FCEB C#CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1ccc(C)cc1 58182851 UOEFZEYKMAKMKG-UHFFFAOYSA-N 354.410 0.293 30 40 FCEB N#Cc1cccnc1N1C[C@H]2COCC[C@]2(C(=O)N2CCC(O)CC2)C1 685940383 IBSGELBRWNORNR-KXBFYZLASA-N 356.426 0.779 30 40 FCEB N#CC1(C(=O)N2C[C@H]3ON=C(C(=O)NCc4cccnc4)[C@H]3C2)CCCC1 1565551178 AXZXTGLGLPOLEF-LSDHHAIUSA-N 367.409 0.995 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 101313615 UVJLNGHNFSOFQT-PUSDIMDNSA-N 370.452 0.943 30 40 FCEB N#Cc1ccccc1NC(=O)C(=O)NCC1(OCCO)CCSCC1 828765281 BQDQSDKJMQBZJA-UHFFFAOYSA-N 363.439 0.888 30 40 FCEB CC(=O)C1=C(C(=O)O)O[C@H]2[C@H](O)[C@]3(O)CCCC[C@H]3[C@@](C)(C1=O)[C@H]2C 2332242465 TZCUQMVBIWSBEP-JGCBUCCUSA-N 352.383 0.820 30 40 FCEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncc(F)cn2)C(=O)C1 1775965898 JDCVRCQDBPBICX-UHFFFAOYSA-N 361.358 0.525 30 40 FCEB CCOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O 13638151 KINSNCSRJDZESF-LDADJPATSA-N 352.460 0.921 30 40 FCEB COCCn1cnc2c(N3CCN(c4nccc(C#N)n4)CC3)ncnc21 1888900994 XOEMNANISHHMPX-UHFFFAOYSA-N 365.401 0.461 30 40 FCEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1 5009270 LQFKPORKGYJAGR-UHFFFAOYSA-N 369.406 0.927 30 40 FCEB C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N(C)Cc1cccc(C#N)c1 26325196 XSBOHHXDSJLHBX-NSHDSACASA-N 355.398 0.241 30 40 FCEB Cc1nc(N2CCOCC2)cc(N2CCN(c3nccnc3C#N)CC2)n1 1889095448 GJHVONFFGGMVBT-UHFFFAOYSA-N 366.429 0.610 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 5267347 VEZYMFDICNHBLE-UBQVSUSGSA-N 370.452 0.943 30 40 FCEB CCN(CC)/C(C=[N+]=[N-])=N/C(=N)NS(=O)(=O)c1ccc(OC)cc1 16941467 BNQBGYIFBZSXKO-QGOAFFKASA-N 352.420 0.949 30 40 FCEB C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@H]2O[C@H]1O[C@@]3(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)[C@]142 136251733 WHRDRHNMTIXZNY-IFKNWNSRSA-N 362.422 0.740 30 40 FCEB C[C@H](C#N)NS(=O)(=O)c1cc(Br)cc2c1OCCNC2=O 585138286 BMXZHXQZDAMYKO-SSDOTTSWSA-N 374.216 0.762 30 40 FCEB NC(=S)N/N=C(\C=N\NC(N)=S)c1ccc(Br)cc1 18058148 TVSOGZQEMACTRC-UYLMRTFKSA-N 359.278 0.805 30 40 FCEB CC1(C)[C@H]2O[C@H]2[C@@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@H](O)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O 2061000992 VUMZHZYKXUYIHM-XLYYNKDJSA-N 368.470 0.185 30 40 FCEB O=C1N=C(O)[C@]2(OC(=O)C(O)=C2C(=O)c2ccc(Cl)cc2)C(=O)N1 4646023 KXDWMFGVCYLVKQ-UHFFFAOYSA-N 350.670 0.837 30 40 FCEB C=CCn1c(=O)c2c(nc(Br)n2[C@H](C)C(C)=O)n(C)c1=O 11692425 LEIGHSXRHMBSPK-SSDOTTSWSA-N 355.192 0.995 30 40 FCEB C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(C#N)c1 24761127 OLULNYNCTRVTFH-BXUZGUMPSA-N 365.411 0.852 30 40 FCEB COC(=O)[C@@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)c1ccc(C)cc1 55175285 FZTZGUHMZVISAB-GFCCVEGCSA-N 351.363 0.143 30 40 FCEB biogenic,in-vitro OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 102454379 BZVNQJMWJJOFFB-NWWKSOOCSA-N 358.398 0.627 30 40 FCEB COCCNC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cncn21 585095789 KYWLUQVVPIXSGW-MRXNPFEDSA-N 353.382 0.714 30 40 FCEB CNc1nc(N/N=C/c2cccc(OC)c2O)nc(N2CCOCC2)n1 4357344 BAVIEKUOUSYQAL-VCHYOVAHSA-N 359.390 0.910 30 40 FCEB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC#N)CC1 5076767 XBQSCFZKRYZDDZ-UHFFFAOYSA-N 366.395 0.941 30 40 FCEB CCN(CC)C(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 14117884 VYCICWODEMUVKX-UHFFFAOYSA-N 364.471 0.733 30 40 FCEB Cn1cnc2c(c1=O)CCN(/C(O)=N/CCc1cn3ccccc3n1)C2 330109563 PIJYDYUIQNMOGG-UHFFFAOYSA-N 352.398 0.943 30 40 FCEB C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22228133 BNWGVECLCJDBBJ-UHFFFAOYSA-N 365.455 0.432 30 40 FCEB CCOC(=O)[C@@]1(CCC(=O)OC)C[C@](C)(/C(C)=N/NC(N)=S)OC1=O 5717717 XAXRRLALMWOGIE-SDAHTHQCSA-N 373.431 0.404 30 40 FCEB C=CCNC(=O)N1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 225465567 VJZGPTHGLBUOTC-CYBMUJFWSA-N 366.487 0.889 30 40 FCEB biogenic,in-vitro Cn1c(NC2CCN(C(=O)c3ccoc3)CC2)c(C#N)c(=O)n(C)c1=O 24207175 VQEXTBGHWUGZLJ-UHFFFAOYSA-N 357.370 0.265 30 40 FCEB CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H]1CS(=O)(=O)C[C@H]1O 245226160 JMWQZSFBPZFWIN-GHMZBOCLSA-N 355.799 0.606 30 40 FCEB COc1cc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)cc(OC)c1O 5341857 QMISSRAMVWXTGB-AATRIKPKSA-N 362.338 0.409 30 40 FCEB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@H](C#N)CCC#N)C1=O 40017791 BRPNPWIVKXUDPE-YVEFUNNKSA-N 364.369 0.873 30 40 FCEB CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@H](c2ccccc2)[C@H]1C 1554504422 GAQGTFDOIKLLHN-KWQFWETISA-N 356.407 0.740 30 40 FCEB C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1 987872 KYUKLOXVKYSCCE-UHFFFAOYSA-N 352.460 0.411 30 40 FCEB C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 34890516 CSDUALNMYNSTGT-CQSZACIVSA-N 362.455 0.555 30 40 FCEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 6323948 FFDKWZUYIKTIAD-JCGVRSQUSA-N 363.414 0.759 30 40 FCEB COc1ccnc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1 15118469 TUPQRSFKDBCAGV-UHFFFAOYSA-N 359.411 0.868 30 40 FCEB CN(C)S(=O)(=O)c1ccc(CN(CC#N)S(=O)(=O)N(C)C)cc1 330484146 XNPXAZDSNUJZFI-UHFFFAOYSA-N 360.461 0.069 30 40 FCEB N#Cc1cn(C2CN(C(=O)CCc3nc4ccccc4o3)C2)c(=O)nc1O 530267251 OGMZQWIFBUGETA-UHFFFAOYSA-N 365.349 0.978 30 40 FCEB C#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(C)cc3)S[C@@H]21 8254712 RZBQWLHLVBKXRK-XFIYOXNOSA-N 359.451 0.738 30 40 FCEB biogenic,in-vitro N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)c1 77265296 KNLGTAVRXVXXSM-KURKYZTESA-N 352.394 0.601 30 40 FCEB biogenic,in-vitro COCCN1C(=O)C(=O)/C(=C(/C)NCCO)[C@@H]1c1cccc([N+](=O)[O-])c1 101545672 RTVSKAWXDULHBJ-SZGZABIGSA-N 363.370 0.550 30 40 FCEB Cn1cnc(C(=O)N2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)n1 585101587 IEZIBXBEDJBOMO-SFHVURJKSA-N 350.382 0.956 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 5324702 UVJLNGHNFSOFQT-FJOSAAFMSA-N 370.452 0.943 30 40 FCEB Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1S(=O)(=O)N(C)C 6507392 CLQFAEUTTHFZAL-UHFFFAOYSA-O 367.495 0.330 30 40 FCEB C#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 58218605 QEVWBWMZRFJWMW-UHFFFAOYSA-N 361.467 0.908 30 40 FCEB Cc1oc([C@H](O)[C@@H](O)[C@H](O)CO)cc1C(=O)OCc1ccccc1C#N 9458046 FSJUDZOSORLKDL-PVAVHDDUSA-N 361.350 0.564 30 40 FCEB CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@H]1CS(=O)(=O)C[C@@H]1O 16186712 JMWQZSFBPZFWIN-QWRGUYRKSA-N 355.799 0.606 30 40 FCEB O=C[C@]12[C@H]3[C@H]4[C@H]([C@H]5[C@H]1[C@H]3[C@]5(Br)C41OCCO1)C21OCCO1 103926620 OQPHQSHULHNIFS-MOQFVYMESA-N 355.184 0.557 30 40 FCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)N[C@H]2[C@H]2CCCO2)cc1F 519578300 YSMAFKDPFPARNK-IIAWOOMASA-N 367.402 0.802 30 40 FCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)N[C@H]2[C@@H]2CCCO2)cc1F 519578301 YSMAFKDPFPARNK-IJEWVQPXSA-N 367.402 0.802 30 40 FCEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(S(C)(=O)=O)cc1 12818162 ZVJCDOIIGLVCNH-JTQLQIEISA-N 362.411 0.532 30 40 FCEB CS(=O)(=O)N1CCN(C(=O)COc2ccc(C#N)cc2Cl)CC1 21839294 MFTWFZATUDZHAL-UHFFFAOYSA-N 357.819 0.694 30 40 FCEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2CSCCC(=O)N2)cc1 77101324 DVRNZTNLNOGOKI-LBPRGKRZSA-N 371.440 0.912 30 40 FCEB Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C#N)c3)CC2)cn1 217968509 YIADRCOCHOKCJY-UHFFFAOYSA-N 373.438 0.829 30 40 FCEB Cn1c(N2CCC(C(=O)Nc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 12808034 JFNQJHWDHHTGJM-UHFFFAOYSA-N 367.409 0.811 30 40 FCEB N#Cc1ncn(CC(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1 12981816 QVQQPIZTLNOKQU-UHFFFAOYSA-N 368.397 0.265 30 40 FCEB Cc1csc(C2=C(N)N(c3ccc(S(N)(=O)=O)cc3)CC2=O)n1 13686798 YGFBPSHUWAWYEJ-UHFFFAOYSA-N 350.425 0.816 30 40 FCEB Cc1cc(N)nc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)n1 31529779 FSSLAOWGUHFTLP-UHFFFAOYSA-N 373.442 0.976 30 40 FCEB CCOC(=O)C1=C(N)N=C([C@H](C#N)C(=O)OCC)[C@@H](C(=O)OCC)C1 35182988 DOZYLHANTHNZSA-ONGXEEELSA-N 351.359 0.447 30 40 FCEB Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225805370 VIHGNMGNYIGPBY-LBPRGKRZSA-N 362.415 0.541 30 40 FCEB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C#N)c(Cl)c2)n(C)c1=O 898059 UEZLPTVTOXODPE-UHFFFAOYSA-N 372.772 0.597 30 40 FCEB biogenic CC1=C(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O 49181283 MRTYYJWDYPABSE-IUDADELYSA-N 372.458 0.677 30 40 FCEB biogenic,in-vitro CNC(=O)/C(C#N)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 13776860 RHBMETMZRNGUEL-LJZWSXQMSA-N 362.414 0.543 30 40 FCEB N#CC1(NC(=O)Cn2cnc3c(nnn3-c3ccccc3)c2=O)CCCC1 58208904 WVEYAJXAMFMCIU-UHFFFAOYSA-N 363.381 0.930 30 40 FCEB CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 26959979 KOCIMZNSNPOGOP-GRHWWUNPSA-N 361.402 0.021 30 40 FCEB Cn1nc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2ccccc2c1=O 4768327 GJPHGAVECAVNFH-GOSISDBHSA-N 354.366 0.899 30 40 FCEB Cc1ccc2nc3c(cc(C#N)c(=O)n3CCN3CCOCC3)c(=O)n2c1 20518979 KHDOHSDVXGIOCI-UHFFFAOYSA-N 365.393 0.522 30 40 FCEB C[C@H]1CN(S(=O)(=O)N2CCN(c3cccnc3C#N)CC2)C[C@@H](C)O1 577806628 YHNIKNVWRDKKTP-OKILXGFUSA-N 365.459 0.429 30 40 FCEB CN(C)CCOC[C@H]1CN(C(=O)C2(C#N)CCCC2)Cc2nnn(C)c21 1565553227 PDOKMAUOTAOWQT-CQSZACIVSA-N 360.462 0.903 30 40 FCEB COC(=O)CN1CCCN(S(=O)(=O)c2ccc(C#N)cc2C)CC1 75107103 HTFRLFOMIIDQIV-UHFFFAOYSA-N 351.428 0.736 30 40 FCEB CC(C)(C)OC(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O 100266294 FJTVVBCCDFGBPJ-UHFFFAOYSA-N 361.438 0.176 30 40 FCEB C#C[C@@H]1COCCN1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 585087091 WRJIMRVFFMMSTL-HZPDHXFCSA-N 362.451 0.948 30 40 FCEB N#Cc1cccnc1N1C[C@@H]2COCC[C@]2(C(=O)N2CCC(O)CC2)C1 685940380 IBSGELBRWNORNR-BEFAXECRSA-N 356.426 0.779 30 40 FCEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(C)(=O)=O 5669922 MGVLXQKJPFBBTF-LZXPERKUSA-N 360.384 0.178 30 40 FCEB C#CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N(CC)CC)cc12 17797593 QUNJIJATUOGNTR-UHFFFAOYSA-N 361.423 0.922 30 40 FCEB N#Cc1cccc(C(=O)Nc2ccc(-n3nnn(CC(N)=O)c3=O)cc2)c1 77100190 NGWQLESMGDESBF-UHFFFAOYSA-N 363.337 0.038 30 40 FCEB CC1=CC(=O)/C(=C\N[C@H](CCS(C)(=O)=O)c2nc(C)no2)C(=O)O1 1547203756 XTOKACMEUNJVKM-PFEDMVJOSA-N 355.372 0.357 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 4966953 NXZFGSYSPKSJBK-CYLBJCKXSA-N 373.453 0.518 30 40 FCEB CN1C(=O)/C(=N\NC(=S)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 100260629 GNGMJEDSNQEEOW-RESDFBCNSA-N 352.441 0.018 30 40 FCEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCO)c1=N 100894491 ZIZZEXXAAZTQJY-UHFFFAOYSA-N 353.382 0.427 30 40 FCEB N#CC1(C#N)[C@H]2[C@]1(C#N)C(=N)N(N)[C@]2(O)c1ccc(Br)cc1 15081080 VHDIOPZWFOFSNB-GDLCADMTSA-N 357.171 0.934 30 40 FCEB CN(C)C(=O)N1CCOC[C@@]2(C1)CN(c1ccc(C#N)cc1)C(=O)CO2 96240141 LMNWLABOPSNIDW-GOSISDBHSA-N 358.398 0.674 30 40 FCEB N#CCCNC(=O)CN1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58245770 MIEXWBVAFDPJFD-GOSISDBHSA-N 370.501 0.945 30 40 FCEB N#Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 3328220 DUGRMCCMEDBMSJ-UHFFFAOYSA-N 365.436 0.727 30 40 FCEB COc1cc(/C=N\N=C2NC(=O)CS2)c([N+](=O)[O-])cc1OCC(=O)O 408730623 SHRRKRKWYAQPMU-CPSFFCFKSA-N 368.327 0.620 30 40 FCEB CN([C@@H]1CCCN(c2nc3c(cc2C#N)COCC3)C1)S(C)(=O)=O 1888844276 POQDTSULRAZDKU-CQSZACIVSA-N 350.444 0.886 30 40 FCEB C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccncc1 5201127 QMALYDJYFLOPTB-CPNJWEJPSA-N 370.417 0.386 30 40 FCEB CCOC(=O)c1ccc(N/N=C2/C(=N)NN(S(C)(=O)=O)C2=N)cc1 16949218 WMVVMDHOHMYGHP-MASBFAJXSA-N 352.376 0.366 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2COCC)C1=O 53270390 PXOHBPJGANPEGZ-UHFFFAOYSA-N 359.382 0.816 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1 102454382 BZVNQJMWJJOFFB-HLKNDZICSA-N 358.398 0.627 30 40 FCEB COC(=O)/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(C)=O 105250505 SHFFOWSXTWPWKY-SAPNQHFASA-N 369.399 0.237 30 40 FCEB CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(CCOC)c1=O 202753353 OXLCCLJFJGLSFI-UHFFFAOYSA-N 351.208 0.971 30 40 FCEB CCOC(=O)[C@@]1(CC)C(=O)C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]1[C@H]2[N+](=O)[O-] 252628779 SXNMWIPEGHXBQC-SVRGLUNHSA-N 371.302 0.311 30 40 FCEB CN(C)CCOC[C@@H]1CN(C(=O)C2(C#N)CCCC2)Cc2nnn(C)c21 1614938666 PDOKMAUOTAOWQT-AWEZNQCLSA-N 360.462 0.903 30 40 FCEB CCOC(=O)c1[nH]c(C)c(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)c1C 10856672 SFZGFNXPDCMWEM-UHFFFAOYSA-N 372.381 0.906 30 40 FCEB C=CCOC[C@@H]1COB(c2ccc(B3OC[C@@H](COCC=C)O3)cc2)O1 2362797549 CKWOORRCJVQZLL-QZTJIDSGSA-N 358.008 0.313 30 40 FCEB CS(=O)(=O)OCCc1cc([N+](=O)[O-])ccc1COS(C)(=O)=O 100496100 LKAUEFVAFZBLFW-UHFFFAOYSA-N 353.374 0.590 30 40 FCEB N#CCN(CC#N)C(=O)c1cc(C(=O)N(CC#N)CC#N)cc([N+](=O)[O-])c1 2063419 FKOMNAVYABLFOX-UHFFFAOYSA-N 365.309 0.574 30 40 FCEB C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 22195326 RVVKLRXOEPDEDA-CYBMUJFWSA-N 362.455 0.532 30 40 FCEB N#CCSc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1 67317263 QPRJGKMHUSZBRC-UHFFFAOYSA-N 354.446 0.839 30 40 FCEB C[C@@H](OC(=O)Cn1ncn(C)c1=O)C(=O)Nc1ccc(C#N)c(Cl)c1 95466552 WHERPZIHBSDOTL-SECBINFHSA-N 363.761 0.677 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC 5325374 VTZREMWVJMIBMX-CQAQQOGRSA-N 370.452 0.943 30 40 FCEB COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O 8559086 PFEPUHJVGOJDQR-CYBMUJFWSA-N 371.393 0.442 30 40 FCEB C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccccc1C#N 12791246 MTEYHTCOZFYYBC-BXUZGUMPSA-N 365.411 0.852 30 40 FCEB CCN(CC)S(=O)(=O)c1cccc(N/N=C2/C(=O)NC(=O)N=C2N)c1 103407908 ZJGTVWQNRFDSAI-YBFXNURJSA-N 366.403 0.092 30 40 FCEB Cc1c(/C=N/C(CO)(CO)CO)c(O)n2c(nc3ccccc32)c1C#N 3026016 XKFSRQRPSCNFIC-IFRROFPPSA-N 354.366 0.508 30 40 FCEB O=S1(=O)C[C@@H](O)[C@@H](NCC/N=C/c2ccc(Br)cc2)C1 5893802 LALLOYFYDBCWKH-FAXVFLOLSA-N 361.261 0.616 30 40 FCEB C[C@@]1(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)NC(=O)NC1=O 72314000 IQNNFDLKZQVXIM-INIZCTEOSA-N 362.411 0.557 30 40 FCEB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1cnc(C#N)n1 14144382 AFTIXYRMDQWUGM-UHFFFAOYSA-N 374.426 0.379 30 40 FCEB CS(=O)(=O)OC[C@@H]1OC2(CCCCC2)O[C@H]1COS(C)(=O)=O 1691358 LUAYJSOIHOTXSI-QWRGUYRKSA-N 358.434 0.383 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 5734580 SDHTXBWLVGWJFT-PBSRQUOJSA-N 364.438 0.376 30 40 FCEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(O)nc3)CC2)cc1 10452771 ICVYWLQISBECOE-UHFFFAOYSA-N 372.406 0.806 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O 100151377 SDHTXBWLVGWJFT-ZOZFPYBFSA-N 364.438 0.376 30 40 FCEB COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)NC(=S)NC(=O)[C@@H]1C#N 6384932 OGVIILSLXXJOCA-BONVTDFDSA-N 365.798 0.969 30 40 FCEB Cn1nccc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 96109121 GSDAPBYRHHABHV-KDOFPFPSSA-N 353.382 0.854 30 40 FCEB CNc1c(/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n(C)c(=O)n1C 103699744 WSUVXEGRCCJXHR-FRKPEAEDSA-N 362.302 0.693 30 40 FCEB C=CCNC(=O)NC(=O)CN1C[C@H](C(=O)NCCC)Oc2ccccc21 8023840 KKMVXVGLIGQPHT-OAHLLOKOSA-N 360.414 0.792 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)N[C@H]2CCOc3ccccc32)c1=O 21593326 HDKZLVMBKHZAQW-AWEZNQCLSA-N 354.366 0.542 30 40 FCEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCN3CCC[C@@H]3C2)c1 58439820 RGWKPSILVHFJBK-MRXNPFEDSA-N 361.467 0.908 30 40 FCEB C[C@H]1CN(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 26776581 XVXAIPMBCLICJW-OKILXGFUSA-N 365.459 0.429 30 40 FCEB C=CCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1 3317417 MDRUJCSVLNZIGR-UHFFFAOYSA-N 355.734 0.823 30 40 FCEB N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=O 20503684 MXDRIMMNVDLWSR-UHFFFAOYSA-N 351.366 0.213 30 40 FCEB CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 12499399 AABCWKAVZKTWQL-UHFFFAOYSA-N 355.376 0.652 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O 64622075 SDHTXBWLVGWJFT-DTPWMGHCSA-N 364.438 0.376 30 40 FCEB CC(C)[C@H](C#N)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 79112077 OOWDGOAWZLRMKL-MFKMUULPSA-N 352.416 0.117 30 40 FCEB Cc1ccnc(CN2C[C@H](n3ccnn3)[C@H](NC(=O)C#CC3CC3)C2)n1 685940851 WXRFKWUVUKUMAO-CVEARBPZSA-N 351.414 0.332 30 40 FCEB N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)c1 14100784 ZRNPJBPJDBFTPS-UHFFFAOYSA-N 364.427 0.317 30 40 FCEB N#Cc1ccnc(OC[C@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)c1 1775971217 PJUKTOQKWBOHBI-AWEZNQCLSA-N 356.382 0.720 30 40 FCEB COC(=O)CN(CC#N)S(=O)(=O)c1ccc(OC)c(C(=O)OC)c1 95961076 VKUADZGFQVMXHN-UHFFFAOYSA-N 356.356 0.169 30 40 FCEB Cc1cc(NC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)no1 206607001 SWCNULBDHUCKPK-UHFFFAOYSA-N 369.385 0.616 30 40 FCEB C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cnccn1 5072282 XBURALSPQGWWAB-UHFFFAOYSA-N 362.415 0.693 30 40 FCEB Cn1cc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)cn1 96208791 VWUWICCYUWZCJN-QAPCUYQASA-N 353.382 0.854 30 40 FCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O)c1ccc(O)cc1 4320170 BCSROLOXLUXIRO-LPHIZEJDSA-N 372.385 0.346 30 40 FCEB CCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 4811781 CRHWWCUGXNYGEF-VCHYOVAHSA-N 356.386 0.995 30 40 FCEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCN(C(=O)N2CCOCC2)CC1 24251623 ULWPJBKFYQMTCH-YJBOKZPZSA-N 365.478 0.499 30 40 FCEB CNC(=O)NC(=O)CCCN1CCN(c2oc(C3CC3)nc2C#N)CC1 58006515 QBHQRJCPPBKAKD-UHFFFAOYSA-N 360.418 0.781 30 40 FCEB CO/N=[N+](\[O-])CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1 100219017 VVOORKDPBWBOQT-VKAVYKQESA-N 362.795 0.654 30 40 FCEB O=C1C=CC(=O)[C@@]23C4C5[C@H]6[C@@H]5[C@H](n5c(=O)n(-c7ccccc7)c(=O)n5[C@H]62)[C@]143 105027155 WCWFAMDFOHIJEU-KIEAQODYSA-N 359.341 0.097 30 40 FCEB CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)N2CCO[C@@H](C#N)C2)c1 264426021 VQPKZFOXHGBEHO-YPMHNXCESA-N 352.416 0.590 30 40 FCEB COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)ccc1O 4476402 JPCKWTLMRAJHBV-CAOOACKPSA-N 358.358 0.131 30 40 FCEB N#Cc1c(CCCNC(=O)CCn2nnc3ccccc3c2=O)n[nH]c1N 9314921 XMYDUEGQSRZMEJ-UHFFFAOYSA-N 366.385 0.108 30 40 FCEB CCCCN(C)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O 514289425 SZGWFARKJLDGEJ-YESZJQIVSA-N 367.471 0.697 30 40 FCEB biogenic,in-vitro Cc1c(C#N)c(NC(=O)CN2CCNC(=O)C2)n(C[C@H]2CCCO2)c1C 14140877 VXRKIIZDMMGKPI-CQSZACIVSA-N 359.430 0.526 30 40 FCEB C=CCN1C[C@@]2(C(=O)O)CN(Cc3c(CO)cnc(C)c3O)C[C@H]2C1=O 77458388 AUDIMSKJRFMCFL-KSSFIOAISA-N 361.398 0.119 30 40 FCEB COc1ccc(/C=N\N2CN([C@@H](C)C(=O)O)[C@](C)(O)NC2=N)cc1OC 5618928 MSXXQAVODHVJQT-JSBOOAKISA-N 365.390 0.276 30 40 FCEB C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1ccc(S(N)(=O)=O)cc1 101226311 OMVWFYHGOQIEOB-QPQCVSCISA-N 369.424 0.926 30 40 FCEB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)c(C#N)cn(CC)c1=O 10850564 XXTVLDFHCHNTLC-UHFFFAOYSA-N 370.365 0.717 30 40 FCEB C=CCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148081 RYWWSVVUYULLOR-UHFFFAOYSA-N 350.382 0.844 30 40 FCEB COc1ccc(Cc2n[nH]c(N/N=C/c3c[nH]cn3)nc2=O)cc1OC 8169719 GQNRYKJWPDOSGU-UFWORHAWSA-N 355.358 0.942 30 40 FCEB COCCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 12551611 OHNTYTYWZFDHTE-VCHYOVAHSA-N 356.386 0.824 30 40 FCEB N#Cc1ccnc(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1 1888849422 OYXYSFMBCAIKRU-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB CCCCNC(=O)CN1CCN(C(=O)COc2ccccc2C#N)CC1 14095068 AUKLSMXCSNQIQR-UHFFFAOYSA-N 358.442 0.998 30 40 FCEB C#CCNC(=O)Cn1c(S)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889145799 GHKSWFJPBFUMLH-CQSZACIVSA-N 369.450 0.832 30 40 FCEB C=CCOC[C@H]1COB(c2ccc(B3OC[C@H](COCC=C)O3)cc2)O1 2362797550 CKWOORRCJVQZLL-ROUUACIJSA-N 358.008 0.313 30 40 FCEB C=CCn1c(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[nH]c1=O 2145188 PEQINJFKRBXYTN-GFCCVEGCSA-N 360.322 0.705 30 40 FCEB biogenic C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccco2)c1=O 7291292 MOTOFKNPPUADOV-GFCCVEGCSA-N 360.370 0.014 30 40 FCEB C=C(C)C(=O)NCC(=O)Nc1ccc(C[C@@H](NC(C)=O)C(=O)OC)cc1 1580420 FZZDJDXQTPXZIP-OAHLLOKOSA-N 361.398 0.538 30 40 FCEB C=CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 4334661 LOBMJZYEDWVJSO-YBFXNURJSA-N 368.397 0.982 30 40 FCEB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(S)S 4773042 ZQRYGOWQLQGPMT-UTUOFQBUSA-N 368.429 0.530 30 40 FCEB CCN(CC)S(=O)(=O)c1cccc(N/N=C2\C(=O)NC(=O)N=C2N)c1 15906336 ZJGTVWQNRFDSAI-ODLFYWEKSA-N 366.403 0.092 30 40 FCEB COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)NC(=S)NC(=O)[C@@H]1C#N 6385081 OGVIILSLXXJOCA-ZUZCIYMTSA-N 365.798 0.969 30 40 FCEB N#Cc1ccsc1NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 22370540 NGYSKKDBXAWLQH-SNVBAGLBSA-N 366.424 0.724 30 40 FCEB CN1C[C@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 100128710 RSJWPLBQUUJPOX-DJIMGWMZSA-N 359.338 0.991 30 40 FCEB C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@H](C)C(=O)O[C@H](CC1)[C@@H]32 5208235 FYLKSHUMKIZBSG-ZRCSZXNASA-N 366.434 0.308 30 40 FCEB COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)c1ccc(C)cc1 55175281 FZTZGUHMZVISAB-LBPRGKRZSA-N 351.363 0.143 30 40 FCEB biogenic,in-vitro CCc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC)n1N 408719912 HNCGJILMQVAGSX-MKMNVTDBSA-N 350.295 0.825 30 40 FCEB Cc1ccc(-c2nnnn2[C@@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1 4602782 YYSSBGGIXORYLW-CINXWKKMSA-N 359.415 0.524 30 40 FCEB COc1cc([C@@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCC#N 20727561 QRGUMBHVAMJZDG-ZDUSSCGKSA-N 371.353 0.219 30 40 FCEB N#Cc1nc(C2CC2)oc1N1CCN(CCC(=O)N2CCOCC2)CC1 58209051 ONWJCQKUVREMRK-UHFFFAOYSA-N 359.430 0.795 30 40 FCEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 4813247 SJGZOXHRPXHTSC-VCHYOVAHSA-N 356.386 0.815 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C\c3ccccc3C(=O)O)n2C)n(C)c1=O 7996073 LYTUKZARIFHVIZ-IUXPMGMMSA-N 356.342 0.115 30 40 FCEB in-vitro COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(N)=O 409357890 KNRQHYBTWLCJRF-UHFFFAOYSA-N 368.349 0.857 30 40 FCEB CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1ccc(F)cc1C#N 591614298 UAPBIQPZXXSOAM-HNNXBMFYSA-N 355.391 0.613 30 40 FCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)cc1F 591632169 AIYYFVKRLXCCSG-MAZHCROVSA-N 353.419 0.963 30 40 FCEB CS(=O)(=O)N[C@@H]1CN(Cc2ccc(C#N)cc2)Cc2nc(N)ncc21 306134344 NKDPJWXKFZKWQF-OAHLLOKOSA-N 358.427 0.537 30 40 FCEB CN(CC#N)CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 58172290 GDDGLEULSOKTNL-UHFFFAOYSA-N 352.416 0.101 30 40 FCEB O=C1/C(=N/NC2=NS(=O)(=O)c3ccccc32)c2ccccc2N1CO 100466624 SOYDGMQVGMLCCL-SAPNQHFASA-N 356.363 0.426 30 40 FCEB CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554504420 GAQGTFDOIKLLHN-GZMMTYOYSA-N 356.407 0.740 30 40 FCEB Cn1c(COC(=O)c2ccc(NC(=O)CC#N)cc2)cc(=O)n(C)c1=O 11312825 CGCVONSZZTZJEG-UHFFFAOYSA-N 356.338 0.293 30 40 FCEB N#Cc1cccnc1N1CCC(CNC(=O)CN2C(=O)CCC2=O)CC1 70929104 BOAOKMFNZKYTJK-UHFFFAOYSA-N 355.398 0.435 30 40 FCEB CC1=C[C@@H]2C(=O)C=C(C(=O)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2C=C1 101114193 MTABOQVMKLFDBX-GDBMZVCRSA-N 374.418 0.934 30 40 FCEB CC(=O)O[C@@H]1[C@H]2O[C@H]2[C@H]2O[C@]2(COC(=O)c2ccccc2)[C@@H]1OC(C)=O 104081872 ASAWUXMEXFAFMU-KRIAZEKOSA-N 362.334 0.625 30 40 FCEB CC(C)Cc1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCC2 20646438 JLHDBZVNFRGMAI-UHFFFAOYSA-N 355.442 0.774 30 40 FCEB COCCn1c(=O)/c(=C\c2ccc(C)o2)s/c1=C(\C#N)C(=O)NC1CC1 98053811 VIHSNMOVUBUGNW-POIVUDMTSA-N 373.434 0.239 30 40 FCEB CCOC(=O)[C@H]1C(=O)C(=O)N/C1=N\Nc1cc(Cl)ccc1[N+](=O)[O-] 100998767 NHZYZOHCFKYSOV-VIFPVBQESA-N 354.706 0.852 30 40 FCEB NCCC(=O)N1CCC/C1=C(/O)N=C(CCN)C(=O)NCc1ccccc1 1560405149 BSIZRXIQUAIZFV-FDJHBVAISA-N 373.457 0.791 30 40 FCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)CCc1cncnc1)CC2 1565547512 JRYWRGSUYXSBAD-UHFFFAOYSA-N 356.430 0.068 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 5324704 UVJLNGHNFSOFQT-UBQVSUSGSA-N 370.452 0.943 30 40 FCEB CCOC(=O)[C@]1(CCC(=O)OC)C[C@@](C)(/C(C)=N/NC(N)=S)OC1=O 5717504 XAXRRLALMWOGIE-AXDDUSKFSA-N 373.431 0.404 30 40 FCEB COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1 96125904 AKWWVKKYRCEOCX-STQMWFEESA-N 357.384 0.915 30 40 FCEB Cn1c(N2CCC(CCCn3ccnc3)CC2)c(C#N)c(=O)n(C)c1=O 611932104 LAZOAEHYFBJHNA-UHFFFAOYSA-N 356.430 0.849 30 40 FCEB C=CCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2F)n1N 3523276 IHEUGMBYIDPIHP-UHFFFAOYSA-N 364.406 0.826 30 40 FCEB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc(C#N)n2)cc1 12981819 GWAWTNSGNBTSOQ-UHFFFAOYSA-N 362.415 0.819 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 245227460 NXZFGSYSPKSJBK-HYUNPYRHSA-N 373.453 0.518 30 40 FCEB N#Cc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 3305026 VKLZZLZBPDMKQS-UHFFFAOYSA-N 359.407 0.943 30 40 FCEB OC[C@@H](O)[C@@H](O)[C@H](C/N=C/c1ccccc1O)/N=C/c1ccccc1O 4897580 FQWXCFJNNNZYLV-TYFMBFLFSA-N 358.394 0.719 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)c2ccco2)c1=O 7291291 MOTOFKNPPUADOV-LBPRGKRZSA-N 360.370 0.014 30 40 FCEB NC(=O)COC(=O)c1ccc(-n2c[n+](CC(N)=O)c3ccccc32)cc1 12645817 FBFTZUGRAZNGNK-UHFFFAOYSA-O 353.358 0.045 30 40 FCEB Cn1c(=O)[nH]c(=O)c2cc(C(=O)OCCNc3ncccc3C#N)cnc21 96004170 JIJWYDQLHMLJIW-UHFFFAOYSA-N 366.337 0.157 30 40 FCEB CCOC(=O)c1cnc(N=C2NC(=O)/C(=C/C(=O)OC)S2)nc1O 2033970151 FNVQRCFYLQPVTN-DAXSKMNVSA-N 352.328 0.266 30 40 FCEB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)/N=C2/NCCS2)cc1 2647728 NXNFITLYGQEKLF-UHFFFAOYSA-N 370.456 0.485 30 40 FCEB Cn1c(=O)c2c(ncn2CCCNC2=CC(=O)CC(C)(C)C2)n(C)c1=O 13153100 TUQWPAUYQLDZEZ-UHFFFAOYSA-N 359.430 0.686 30 40 FCEB CN(C)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575424607 UNEZISXWKQBKTP-AWEZNQCLSA-N 371.484 0.298 30 40 FCEB CN1CCN(CC#CCOC2CCN(Cc3ccn(C)c(=O)c3)CC2)CC1 1889078146 ZNIXQIKXWQWBOH-UHFFFAOYSA-N 372.513 0.617 30 40 FCEB C=CCn1c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[nH]c1=O 4027359 PEQINJFKRBXYTN-LBPRGKRZSA-N 360.322 0.705 30 40 FCEB biogenic CCc1ccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 12904284 IUAJYLHRXBFYRK-CQSZACIVSA-N 355.394 0.830 30 40 FCEB COC(=O)c1cccc(OC[C@@H](O)Cn2nc(C)c(C)c(C#N)c2=O)c1 28915578 BKXPJZKTSKUAMP-AWEZNQCLSA-N 357.366 0.958 30 40 FCEB N#CCCNC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1 10566107 NJBVEJAZSSEQLR-UHFFFAOYSA-N 357.413 0.375 30 40 FCEB C/C(CCn1[nH]c(=O)ccc1=O)=N\NS(=O)(=O)c1ccc(C)cc1 16952819 LPDQERQUOYDONH-FOWTUZBSSA-N 350.400 0.590 30 40 FCEB CCN1C[C@@H](C(=O)O)CN2CCN(C(=O)c3cccc(C#N)c3)C[C@H]2C1 107768766 LHJYNCSULMKOHU-IAGOWNOFSA-N 356.426 0.721 30 40 FCEB CCS(=O)(=O)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC 202744573 ZOUSTBBSWWPRAO-UHFFFAOYSA-N 370.236 0.469 30 40 FCEB O=S(=O)(c1ccc(C/N=C(/O)c2cnn[nH]2)s1)N1CCOCC1 328814595 NVELGBFCRVQETC-UHFFFAOYSA-N 357.417 0.392 30 40 FCEB N#Cc1ccc(CCC(=O)N2CCC(N3C(=O)COCC3=O)CC2)cc1 575607936 LPRIHUSUSBIRPZ-UHFFFAOYSA-N 355.394 0.867 30 40 FCEB C=CCn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2C)n(C)c1=O 4370940 VUQFWMYAVNMAJQ-VCHYOVAHSA-N 354.370 0.771 30 40 FCEB C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Cl 27979130 QDCUNGJMDDUDIB-UHFFFAOYSA-N 374.802 0.428 30 40 FCEB CCCCCCCCC(=O)NC1=NCN([C@@H]2C[C@H](O)[C@H](CO)O2)C(=O)N1 214678575 ZUYUECOTQVRRHV-YDHLFZDLSA-N 370.450 0.660 30 40 FCEB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(C[C@@H](C#N)CCC#N)C1=O 40017793 BRPNPWIVKXUDPE-SJKOYZFVSA-N 364.369 0.873 30 40 FCEB CN(C1CN(c2nccnc2C#N)C1)[C@H]1CCN(CC(F)(F)F)C1=O 1776008414 DHRFQFHSKRUNPW-LBPRGKRZSA-N 354.336 0.632 30 40 FCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O)c1ccc(O)cc1 4320171 BCSROLOXLUXIRO-GENUBTKXSA-N 372.385 0.346 30 40 FCEB COc1ccc(/N=C2/N=C(N3CCOCC3)[C@H]3N=CC=N[C@H]3N2)c(OC)c1 95476823 LCCPOOFZLBRUEY-HOTGVXAUSA-N 370.413 0.875 30 40 FCEB C=CCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148214 GWWUDVUXSMBPTG-UHFFFAOYSA-N 368.372 0.983 30 40 FCEB Cc1nn(C)c(N2CCN(C(=O)c3cc(O)nc(C4CC4)n3)CC2)c1C#N 574649728 ZGGOFFHWLIKUMT-UHFFFAOYSA-N 367.413 0.936 30 40 FCEB Cc1nn(Cc2nnc3n(C)c(=O)c4ccccc4n23)c(=O)c(C#N)c1C 19355019 FNJJXQYWKMULGC-UHFFFAOYSA-N 361.365 0.675 30 40 FCEB CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@H]1CS(=O)(=O)C[C@H]1O 245226161 JMWQZSFBPZFWIN-WDEREUQCSA-N 355.799 0.606 30 40 FCEB CCOC(=O)C1=C(Cn2cnc(C#N)n2)NC(=O)N[C@@H]1c1ccc(C)o1 12765555 ISXHNFBMOMADIR-CQSZACIVSA-N 356.342 0.923 30 40 FCEB N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1ccccc1 19819337 VXLQFDQKJPLBCO-OLZOCXBDSA-N 351.366 0.830 30 40 FCEB C=CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 408597570 VGAZCCLMPOTHHW-CYBMUJFWSA-N 354.428 0.777 30 40 FCEB C=CCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 408597576 VGAZCCLMPOTHHW-ZDUSSCGKSA-N 354.428 0.777 30 40 FCEB CN(CC(=O)NCCNc1cccc(F)c1C#N)[C@@H]1CCS(=O)(=O)C1 53469152 BCEHKIRKHYCGFQ-GFCCVEGCSA-N 368.434 0.344 30 40 FCEB C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 1535967 ZHCINJQZDFCSEL-CYBMUJFWSA-N 358.398 0.761 30 40 FCEB in-man C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(CC)cc2)c1=O 3441337 FHKGGBAYPWLBML-UHFFFAOYSA-N 370.409 0.745 30 40 FCEB Cn1c(N2CCC(C(=O)N3CCCCC3)CC2)c(C#N)c(=O)n(C)c1=O 12811464 HKUSLXLAYCTRMG-UHFFFAOYSA-N 359.430 0.185 30 40 FCEB C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 22195329 RVVKLRXOEPDEDA-ZDUSSCGKSA-N 362.455 0.532 30 40 FCEB O=C(ON1C(=O)CCC1=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 60045004 NMBADBOKWWLASE-GFCCVEGCSA-N 366.395 0.695 30 40 FCEB CCN1C[C@H](CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)Oc2ccccc21 12642965 MRXPNUCWPOENON-ZDUSSCGKSA-N 369.425 0.679 30 40 FCEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO 16384637 YOIBIFDOMSYPHN-STARXPKVSA-N 353.253 0.086 30 40 FCEB CN(C)C(=O)N1CCN(C(=O)C2(C#N)CCCC2)C[C@]2(CNC(=O)C2)C1 1565554107 RBIDCQTXMAWGLR-KRWDZBQOSA-N 361.446 0.402 30 40 FCEB O=C1NC(=O)C(=NNc2ccccc2C(=O)N2CCCCCC2)C(=O)N1 4309731 SFZUWDYXZRKQKO-UHFFFAOYSA-N 357.370 0.837 30 40 FCEB CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 4812851 WCNJCOKWSOBXAF-VCHYOVAHSA-N 355.402 0.483 30 40 FCEB CCOC(=O)[C@@]1(CCC(=O)OC)C[C@@](C)(/C(C)=N/NC(N)=S)OC1=O 5717715 XAXRRLALMWOGIE-LDBBYCAWSA-N 373.431 0.404 30 40 FCEB C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(=O)OC)n(C)c1=O 10335515 NEBLNKGMNVBPMU-SNVBAGLBSA-N 360.374 0.013 30 40 FCEB COc1c(O)ccc(/C=N\NC(=S)NCOCCOC(C)=O)c1OC 17213825 CUTOWPIDJXBYAI-IUXPMGMMSA-N 371.415 0.745 30 40 FCEB CC(=O)N1CCC(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)CC1 225480545 YOGHXQXRSLNNKO-OAHLLOKOSA-N 357.414 0.977 30 40 FCEB O=S(=O)(N[C@H](Cc1ccccc1)/C(O)=N/C1CC1)N1CCOCC1 328653223 CCJLDYBSRTULID-OAHLLOKOSA-N 353.444 0.883 30 40 FCEB CC(C)NC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C 575406582 YRUVKPJTLIFZLN-MRXNPFEDSA-N 356.426 0.608 30 40 FCEB Cc1nn(CC(=O)NC[C@@H]2COc3ccccc3O2)c(=O)c(C#N)c1C 7385232 CSSSTLOICUKWEM-CYBMUJFWSA-N 354.366 0.688 30 40 FCEB COc1nc(C)nc(N/C(O)=N/S(=O)(=O)c2ccccc2C(=O)O)n1 26893033 UWHURBUBIHUHSU-UHFFFAOYSA-N 367.343 0.602 30 40 FCEB CCOCCC/N=C(/NCCS(N)(=O)=O)NCc1ccc(OC)cc1 66245234 SGQUFJBMIBVSCW-UHFFFAOYSA-N 372.491 0.446 30 40 FCEB Cc1ncn(CC(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c(=O)c1C 225801306 TUSFXWBDJYLPLL-CYBMUJFWSA-N 354.370 0.202 30 40 FCEB COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1 9530478 ZADAVJOQAQAVIG-JJLJGCLUSA-N 354.453 0.965 30 40 FCEB COc1ccnc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 15114720 WWROAYUVRHWTGQ-UHFFFAOYSA-N 359.411 0.868 30 40 FCEB Cc1ccc(-c2nnnn2[C@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@H]2O3)cc1 105261040 YYSSBGGIXORYLW-JMGVUAMYSA-N 359.415 0.524 30 40 FCEB CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1 253389729 ZMOXNUGOJSHBRR-IDWRIYDKSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro O=C1NC(=O)C2(CCC(N/C=C3/C(=O)Oc4ccccc4C3=O)CC2)N1 1547201076 UUZQODBMPKXQQU-FMIVXFBMSA-N 355.350 0.783 30 40 FCEB Cc1ncnc(C(=O)N2CCC3(CC2)C(=O)N(CC#N)CCN3C)c1C 1565544862 TZCOJZGTSKUQDE-UHFFFAOYSA-N 356.430 0.366 30 40 FCEB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(CCC#N)CC3)C2=O)cc1 19371496 SYNKFPDNEUXASB-MRXNPFEDSA-N 370.409 0.636 30 40 FCEB CS(=O)(=O)O[C@@H]1C[C@@H](CO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 35070700 VEJXAWBFJHWZOI-QWHCGFSZSA-N 374.371 0.643 30 40 FCEB Cn1cc(C#N)cc1C(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C 569634195 KWAVDPWFMVDKKD-CXAGYDPISA-N 352.398 0.865 30 40 FCEB CS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)C3(C#N)CCCC3)CC[C@H]21 2055745993 XVKIMLJQKMNLEI-ZIAGYGMSSA-N 355.460 0.722 30 40 FCEB CCc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 12904281 IUAJYLHRXBFYRK-AWEZNQCLSA-N 355.394 0.830 30 40 FCEB N#Cc1ccc(S(=O)(=O)N2CCN(CN3CCOC3=S)CC2)cc1 14235935 QEGCKELWOKCWSH-UHFFFAOYSA-N 366.468 0.439 30 40 FCEB CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)NC(=O)c1ccccc1 2036366 RKOGDVZHKNZGCR-GFCCVEGCSA-N 365.429 0.128 30 40 FCEB COC(=O)c1sc(NC(=O)Cn2cnc(C#N)n2)c(C(=O)OC)c1C 14143251 KJLBFJVYWRVWAJ-UHFFFAOYSA-N 363.355 0.732 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](O)[C@H]1C[C@@H](O)[C@@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O 100359291 RYEFZQVSHQBOCF-VNJANZCNSA-N 364.438 0.374 30 40 FCEB Cn1ccnc1S(=O)(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21 1889148966 FSDSKGALBKCWQF-UONOGXRCSA-N 358.427 0.586 30 40 FCEB COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cccc(C)c2)CC1=O 8559061 XHPSUZNLFYQMNM-LBPRGKRZSA-N 357.366 0.134 30 40 FCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)cc1F 519578303 YSMAFKDPFPARNK-YCPHGPKFSA-N 367.402 0.802 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc([C@@H](C)NC(C)=O)cc2)c1=O 10855621 KFTKFQMZWPIYCU-GFCCVEGCSA-N 368.393 0.982 30 40 FCEB C=CCNC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12030905 QEYBHCZUHYJBJH-LLVKDONJSA-N 361.416 0.702 30 40 FCEB O=S1(=O)OCCOS(=O)(=O)C1(Br)Cc1ccccc1 1633786 VNKRQVYIGVWHOP-UHFFFAOYSA-N 371.230 0.984 30 40 FCEB N#Cc1cnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1N 19796923 BTTUZIKKZLLQHF-UHFFFAOYSA-N 364.412 0.309 30 40 FCEB CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2sccc2C#N)C1=O 3365208 CFPDEVMYHCCEFL-UHFFFAOYSA-N 350.356 0.432 30 40 FCEB COc1c(/C=N/Nc2nncn2N)cc(Br)cc1[N+](=O)[O-] 408720551 UFMQKJACOGPWHM-YIXHJXPBSA-N 356.140 1.117 30 40 FCEB COc1cccc2c1[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@H](C(=O)O)[C@H]([C@@H]1C2)N3C 22863039 YGWHMSNGVVTUIT-DNIPMDERSA-N 357.410 0.635 30 40 FCEB in-vitro C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc([N+](=O)[O-])ccc21 100875455 HKZRRZIHAGTLSH-MSUUIHNZSA-N 372.362 0.821 30 40 FCEB CCOc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC 13985713 JIFOPNXDMZFKDQ-UHFFFAOYSA-N 358.398 0.999 30 40 FCEB C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F 16605446 IBHZTQBRCYUFOV-ILAIQSSSSA-N 355.309 0.473 30 40 FCEB NCCC(=O)N1CCC/C1=C(\O)N=C(CCN)C(=O)NCc1ccccc1 1560405150 BSIZRXIQUAIZFV-FJQCGIJYSA-N 373.457 0.791 30 40 FCEB CC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 12975433 SQDLNYRAFVRKPB-AWEZNQCLSA-N 364.471 0.779 30 40 FCEB C[C@H](C(=O)Nc1sccc1C#N)N1CCN(CC(=O)NC2CC2)CC1 22805296 DDZPZKGDJFBHFZ-GFCCVEGCSA-N 361.471 0.843 30 40 FCEB CS(=O)(=O)OCc1nnn(-c2ccccc2)c1COS(C)(=O)=O 1713402 IYERAWKRQXMHCZ-UHFFFAOYSA-N 361.401 0.220 30 40 FCEB N#CC1(C(=O)N2CCOC[C@@]3(C[C@@H](Cn4cnnc4)CO3)C2)CCCC1 1565550308 YJNZOHGJNWMRTD-MAUKXSAKSA-N 359.430 0.996 30 40 FCEB N#Cc1cccc(N2CCN(c3cc(N4CCOCC4)ncn3)CC2)n1 265611648 VIRLHABYWQEHGZ-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCCC3=O)cc2C1=O 3567738 NSIAPYKMKYNTFT-UHFFFAOYSA-N 356.334 0.774 30 40 FCEB CSCC[C@H](NC(=O)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)O 4899864 HEQZQWCAZKLNOI-RYUDHWBXSA-N 371.484 0.818 30 40 FCEB N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCC2 5537175 WHZHBDCMWKMMOX-UYJHQMFVSA-N 366.439 0.331 30 40 FCEB CCN(C(=O)[C@@H](C)Sc1ncc(C#N)c(N)n1)[C@@H]1CCS(=O)(=O)C1 12554174 PLLKMKAHTCBQCF-MWLCHTKSSA-N 369.472 0.447 30 40 FCEB C=CCn1c(N2CCN(C(=O)CCC)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260205 GQXCCOKLGDWSEG-UHFFFAOYSA-N 360.418 0.058 30 40 FCEB C#CCNC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 72326777 HCDKSZSHZWKFJT-YJYMSZOUSA-N 354.410 0.689 30 40 FCEB N#Cc1ncn(CC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)n1 610882131 QINMBWITYYFYLB-UHFFFAOYSA-N 374.426 0.073 30 40 FCEB CN(CCN1CCCN(Cc2ccc(C#N)cc2)CC1)S(C)(=O)=O 79109578 AGAGHVBZXWLOSG-UHFFFAOYSA-N 350.488 0.957 30 40 FCEB C=C(C)Cn1c(=O)c2c(nc3n(CC(=O)OCC)c(C)cn23)n(C)c1=O 10233576 XKYIBRPSKJYUDE-UHFFFAOYSA-N 359.386 0.597 30 40 FCEB CN(C1CCN(c2nc3c(cc2C#N)COCC3)CC1)S(C)(=O)=O 1888844396 YOPMELLHPUUSBS-UHFFFAOYSA-N 350.444 0.886 30 40 FCEB C#CCNC(=O)Cn1c(S)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1889145798 GHKSWFJPBFUMLH-AWEZNQCLSA-N 369.450 0.832 30 40 FCEB N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N 788670 DARLKQDSBGRZFL-UHFFFAOYSA-N 350.382 0.333 30 40 FCEB C[C@@H](C(=O)NC1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C 6975700 FFNRAAPDHZCYLK-NSHDSACASA-N 358.402 0.337 30 40 FCEB CCn1c(=O)c2c(nc(N/N=C3\C(=O)Nc4ccccc43)n2C)n(C)c1=O 36693409 HVNWMQRLVVLJRH-UHFFFAOYSA-N 367.369 0.222 30 40 FCEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OS(C)(=O)=O 37246056 FLEHMJRFVFPMEQ-AYCBFJCHSA-N 374.411 0.832 30 40 FCEB N#Cc1cccc(NC(=O)CCN2CCC(NS(N)(=O)=O)CC2)c1 599648374 WQUHTNBNGLERHZ-UHFFFAOYSA-N 351.432 0.144 30 40 FCEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(N)cc(N)n3)CC2)o1 31917666 FOEUTJAYOLDHKD-UHFFFAOYSA-N 374.430 0.250 30 40 FCEB CNC(=O)c1cc(C(=O)Cn2cc(C(=O)OC)cc(C#N)c2=O)cn1C 31851156 KNXPJLZQJSOOGC-UHFFFAOYSA-N 356.338 0.088 30 40 FCEB COc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1 14159926 UFXMVKHUVNCMOB-OAHLLOKOSA-N 357.414 0.679 30 40 FCEB CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCS)CN2)cc1 19332426 VTQYZXFDSTXGSC-UHFFFAOYSA-N 357.461 0.029 30 40 FCEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 22594139 YIMZYXCMJONQDV-SFHVURJKSA-N 373.501 0.460 30 40 FCEB C#CCNS(=O)(=O)c1ccc(C(=O)OCCN2CCCC2=O)cc1 47844730 RAPDSIYNXYPGGY-UHFFFAOYSA-N 350.396 0.377 30 40 FCEB COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2)N=C(S)NC(=O)[C@@H]1C#N 6411156 DTRJWBMNFMHKJV-MEDUHNTESA-N 361.379 0.735 30 40 FCEB Cc1cc(N2CCOCC2)nc(N2CCN(c3nccnc3C#N)CC2)n1 1889095554 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10855551 JIULACDWEODFIQ-UHFFFAOYSA-N 369.381 0.867 30 40 FCEB C[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1ccccc1C#N 22357446 XAYZTXWFLIBRPD-NSHDSACASA-N 358.354 0.760 30 40 FCEB CC(C)[C@@H](C#N)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1 79112076 OOWDGOAWZLRMKL-ZWNOBZJWSA-N 352.416 0.117 30 40 FCEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O 5201211 AXHKKSCIPXKGHG-XFFZJAGNSA-N 360.322 0.806 30 40 FCEB Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1cc2ccccc2oc1=O 11566404 JWGMLEIXBCBWSY-UHFFFAOYSA-N 358.330 0.974 30 40 FCEB Cn1c(=O)n(CCC#N)c(=O)c2c1nc1n2C[C@@H](O)CN1c1ccccc1 13511994 QRFBMRYRYHWMOA-ZDUSSCGKSA-N 366.381 0.323 30 40 FCEB C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 22594145 YIMZYXCMJONQDV-GOSISDBHSA-N 373.501 0.460 30 40 FCEB CN(C)c1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 31628446 WCNJCOKWSOBXAF-ZDLGFXPLSA-N 355.402 0.483 30 40 FCEB CC(=O)NCC(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1 96074806 BGNKCWNWXUAGFG-GOSISDBHSA-N 357.414 0.287 30 40 FCEB C#CCNC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CCC 7030129 PXSXKWHNVUOFBG-UHFFFAOYSA-N 366.468 0.935 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 5267342 VEZYMFDICNHBLE-CRQJOFGKSA-N 370.452 0.943 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccnn2C2CCCC2)c1=O 31794607 GFJSMWIZXMQKOH-UHFFFAOYSA-N 356.386 0.852 30 40 FCEB Cc1ccccc1/C=c1\s/c(=C(\C#N)C(=O)N2CCCC2)n(C)c1=O 96851392 FIZPDKIHIQFHTA-XHWRFALDSA-N 353.447 0.881 30 40 FCEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC(N)=O)nnc12 3521922 SVJBVABTGABWSR-SECBINFHSA-N 372.410 0.906 30 40 FCEB O=C1C(Cl)=C(NCCCN(CCO)CCO)C(=O)c2ccccc21 100531020 AVLJJKWOWLRPEG-UHFFFAOYSA-N 352.818 0.782 30 40 FCEB Cn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)c(C#N)c(=O)n(C)c1=O 14160499 UWDJAPVLZYBTAL-UHFFFAOYSA-N 373.844 0.931 30 40 FCEB Cn1cc(/C=c2/s/c(=C(C#N)/C(O)=N/c3ccccc3)n(C)c2=O)cn1 96940769 DMZLVDRSDJTNHW-FPTVPCQBSA-N 365.418 0.972 30 40 FCEB CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)o1 71288388 GPIBOFLELJINJF-UHFFFAOYSA-N 352.372 0.893 30 40 FCEB CCOC(=O)C1=C(Cn2nc(C)c(C)c(C#N)c2=O)NC(=O)N[C@@H]1CC 31756544 CSVXYGXEQWHSAA-GFCCVEGCSA-N 359.386 0.640 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306672 VMKVKSZNZXDWIV-SAFUZZNQSA-N 354.453 0.930 30 40 FCEB O=[N+]([O-])c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)o1 1092578 UBOPJMOZVZHUQI-OQLLNIDSSA-N 364.339 0.965 30 40 FCEB N#CCCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 12695077 CTPVIHTYVBHWFF-UHFFFAOYSA-N 365.459 0.138 30 40 FCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc3c(c2)CCC3)c1=O 7394566 GLTUMLANXMZNKP-UHFFFAOYSA-N 367.405 0.915 30 40 FCEB C=CCNc1nc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cs1 6553104 XRONNQXSASUHHQ-JTQLQIEISA-N 373.456 0.543 30 40 FCEB C#CCNC(=O)N[C@@]1(C(=O)NCCN2CCOCC2)CCc2ccccc21 72293076 CUTVYGPNBYGSHJ-FQEVSTJZSA-N 370.453 0.209 30 40 FCEB N#Cc1ccc(C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cc1 95998939 PYPYHAUCIBTQPH-MRXNPFEDSA-N 363.439 0.825 30 40 FCEB COc1cccc([B-]23OCC[N+]2(CNC(=O)c2ccccc2O)CCO3)c1 195792753 KVCNUTJBDAZYLK-UHFFFAOYSA-N 370.214 0.811 30 40 FCEB C/N=C\NCNC[C@](O)(c1ccc(F)cc1F)C1(S(C)(=O)=O)CC1 255189166 ODYQJYSYDIESEN-HNNXBMFYSA-N 361.414 0.524 30 40 FCEB C=CCOC[C@H](O)Cn1c(N[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 4318001 KIEMUQJAEDEHTP-WDEREUQCSA-N 351.407 0.197 30 40 FCEB C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccccc1C#N 11398766 MTEYHTCOZFYYBC-FZMZJTMJSA-N 365.411 0.852 30 40 FCEB C=CCn1c(=O)c2c(nc(Br)n2[C@@H](C)C(C)=O)n(C)c1=O 11692424 LEIGHSXRHMBSPK-ZETCQYMHSA-N 355.192 0.995 30 40 FCEB COc1ccc(/C=N\N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 72236023 WGORQHBIWRUYJW-ZDLGFXPLSA-N 354.370 0.676 30 40 FCEB C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)C(C)(C)C)n(C)c1=O 10387066 CWYUFXBRDQNQGI-UHFFFAOYSA-N 372.429 0.894 30 40 FCEB N#CCCN(C(=O)Cn1nc(-n2cncn2)ccc1=O)c1ccccc1F 36390811 KZHOVLKVRQLGIF-UHFFFAOYSA-N 367.344 0.910 30 40 FCEB COC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1 96125906 AKWWVKKYRCEOCX-CHWSQXEVSA-N 357.384 0.915 30 40 FCEB COc1ccccc1NC(=O)/C(=C\N1C(=O)CC(=O)NC1=S)C(C)=O 1637440 FMGAAUWRLZOXBB-NTMALXAHSA-N 361.379 0.740 30 40 FCEB C#CCNC(=O)[C@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1 30156291 ZFTAJHQGEHXNHY-KRWDZBQOSA-N 357.454 0.964 30 40 FCEB Cc1nnc(N/N=C\c2cc(Br)ccc2OCCO)n1N 408718915 BKVQOHKVRBTIKA-CHHVJCJISA-N 355.196 0.880 30 40 FCEB CCc1nnc2ccc(N3C[C@@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)nn12 1888900811 JKKYVPTVLTUCDZ-CHWSQXEVSA-N 361.413 0.921 30 40 FCEB CCN1C(=O)[C@H]2CN([C@H](C)C(=O)Nc3cccc(C#N)c3)CCN2C1=O 107072311 VWPHVGXVTVLQRQ-IUODEOHRSA-N 355.398 0.854 30 40 FCEB CN(/N=C/C(=N\Nc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1 6178431 UVWWDYHTEVCQAT-AXMVCVBNSA-N 372.425 0.652 30 40 FCEB C#CCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F 7485118 NLMVINIZCUFAML-ZDUSSCGKSA-N 368.386 0.271 30 40 FCEB N#Cc1ccc(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1 23249316 PVLKIKQQFMZUHG-UHFFFAOYSA-N 355.442 0.737 30 40 FCEB COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccncc3)CN2)cc1 40387166 OCMTWOWQBNDYPK-UHFFFAOYSA-N 361.427 0.745 30 40 FCEB CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC)ccc1O 5208509 XZJHGJZMABIUJT-GIJQJNRQSA-N 372.385 0.994 30 40 FCEB COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 9577590 OZCMJXGKYITWAU-ADZRIMHTSA-N 354.453 0.965 30 40 FCEB CCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 14120543 WYBGMBVELZKZTI-UHFFFAOYSA-N 350.444 0.391 30 40 FCEB COc1cc(/C=N\Nc2nc(N(C)C)nc(N3CCOCC3)n2)ccc1O 32929300 CMUNKWAUXAZOPP-WQRHYEAKSA-N 373.417 0.934 30 40 FCEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1 14100785 PQWIHPUTTTTYLH-UHFFFAOYSA-N 364.427 0.317 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccnn3C3CCCC3)c1=O)CCC2 31739688 SRKMWXUHRYDVBU-UHFFFAOYSA-N 368.397 0.778 30 40 FCEB O=C(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](O)C(=O)O 104271272 HEQMSXQDNCYITL-XIXRPRMCSA-N 350.114 0.419 30 40 FCEB CCn1ccnc(N2CCC(NC(=O)c3ccc(C#N)cn3)CC2)c1=O 548349676 OXSRJRUGESUMKR-UHFFFAOYSA-N 352.398 0.929 30 40 FCEB Cc1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)n(-c2ccccc2)n1C 6417421 GBUWMTDFULTQSE-UHFFFAOYSA-N 370.369 0.303 30 40 FCEB C#C[C@H](COC)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 521393957 VIPWKEQQVMNDBI-HUUCEWRRSA-N 350.440 0.852 30 40 FCEB CC(=O)N1CCC(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)CC1 225480578 YOGHXQXRSLNNKO-HNNXBMFYSA-N 357.414 0.977 30 40 FCEB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cn2cnc(C#N)n2)C1=O 14144269 NOEXVVRTPHYHDL-KRWDZBQOSA-N 367.369 0.124 30 40 FCEB CN(/N=C/C(=N\Nc1ccccc1)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1 16188784 UVWWDYHTEVCQAT-NHXQAUBXSA-N 372.425 0.652 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 245318928 XNXNVOBORRALCU-POFAPZSYSA-N 358.485 0.918 30 40 FCEB CN(C(=O)[C@H]1COc2ccccc2O1)C1CN(c2nccnc2C#N)C1 1776009158 WPIBHPRFQZDFML-MRXNPFEDSA-N 351.366 0.835 30 40 FCEB NC(=S)N/N=C/C(=N/NC(N)=S)c1ccc(Br)cc1 104098692 TVSOGZQEMACTRC-NEMNXAEPSA-N 359.278 0.805 30 40 FCEB CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 143447957 ZMOXNUGOJSHBRR-VCFWTGMJSA-N 352.427 0.852 30 40 FCEB biogenic,in-vitro CS(=O)(=O)N1CCC(N/C=C2/C(=O)Oc3ccccc3C2=O)CC1 1547200760 DFPMUSRTVGXJLH-JLHYYAGUSA-N 350.396 0.686 30 40 FCEB 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COc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1OC 55220730 RYMNKCAFNMMHNN-USXIJHARSA-N 370.365 0.901 30 40 FCEB C=CCOC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)C3CC(O)C3)CC[C@@H]12 1565545620 JHQFCYGWGONUGD-LZYVMWMOSA-N 350.459 0.903 30 40 FCEB COc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1 14159929 UFXMVKHUVNCMOB-HNNXBMFYSA-N 357.414 0.679 30 40 FCEB N#Cc1cccc(NC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)c1 570520514 WTBDWHMHBPUJEN-UHFFFAOYSA-N 368.397 0.664 30 40 FCEB C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(OCC)cc1 8849548 VPWXYITZUWUVGH-UHFFFAOYSA-N 371.397 0.258 30 40 FCEB OC[C@H](O)[C@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 15922353 BZVNQJMWJJOFFB-XCKKVAPASA-N 358.398 0.627 30 40 FCEB C=CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)CCC[C@]2(C(=O)OCC)C1 585108065 KNEIKSRIOIIZNZ-KDOFPFPSSA-N 361.446 0.718 30 40 FCEB C=CCn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 6444766 XIKWAXUISLRVED-UHFFFAOYSA-N 365.353 0.378 30 40 FCEB C=CCOC[C@H]1CN(C(=O)CCS(C)(=O)=O)Cc2nnn(CC)c21 2055747900 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0.462 30 40 FCEB O=C1NC(=O)C2(O[C@@H]3c4ccccc4C=CN3C3=C2C(=O)CC3)C(=O)N1 1580642 YIBOVELOZFZNHM-CQSZACIVSA-N 351.318 0.724 30 40 FCEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2ccnc2)CC1 12627259 OSYYGBJNERFLNS-UHFFFAOYSA-N 359.411 0.288 30 40 FCEB O=C(NCC#Cc1ccccc1)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 69141146 QTUUMKRDQSFJOA-GOSISDBHSA-N 355.438 0.335 30 40 FCEB CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H](O)[C@H]4O[C@@H]4[C@@]2(C)[C@@H]13 100999638 DGNOPGIIPQKNHD-RTAWYYKDSA-N 362.378 0.758 30 40 FCEB COc1ccc([C@H]2C[C@H](Cn3cc(C#N)c(=O)n(C)c3=O)ON2C)cc1 4091307 HTQPNFPOZPISAD-HZPDHXFCSA-N 356.382 0.804 30 40 FCEB OC[C@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 4719488 XIOJQBMJFKNFSX-VGSSETLESA-N 359.390 0.203 30 40 FCEB C#CCNC(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F 39983543 NLMVINIZCUFAML-CYBMUJFWSA-N 368.386 0.271 30 40 FCEB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC#N 14245425 ILMUECSVBXSZMS-CQSZACIVSA-N 354.384 0.827 30 40 FCEB C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(N)=S)C[C@@H](C)O1 19833247 JCHMKVJAVUYDCH-CTDROBFWSA-N 360.443 0.475 30 40 FCEB C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 100473258 SDHTXBWLVGWJFT-GRWRFIALSA-N 364.438 0.376 30 40 FCEB CSCC[C@H](NC(C)=O)C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225801669 WXTUIDWQGXZLQK-OLZOCXBDSA-N 363.443 0.586 30 40 FCEB CN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 250633774 RSJWPLBQUUJPOX-BHYGNILZSA-N 359.338 0.991 30 40 FCEB Cc1nc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cn1C 225491921 PKSOBMVYZSKYNK-GFCCVEGCSA-N 362.415 0.622 30 40 FCEB CC1=C(NN=C2C(=O)NC(=S)NC2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554504423 GAQGTFDOIKLLHN-LDYMZIIASA-N 356.407 0.740 30 40 FCEB C=CCOC[C@@H](O)Cn1c(N[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 4317998 KIEMUQJAEDEHTP-QWRGUYRKSA-N 351.407 0.197 30 40 FCEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)[C@H](O)[C@@H]1O)[C@H]2[C@@H]3C(=O)O 253393611 PVXFGQIIGNNJHW-NDQBLZMBSA-N 364.394 0.078 30 40 FCEB endogenous,in-man Cc1oc([C@H](O)[C@H](O)[C@H](O)CO)cc1C(=O)OCc1ccccc1C#N 9458038 FSJUDZOSORLKDL-OIISXLGYSA-N 361.350 0.564 30 40 FCEB CN(C)C(=O)C[C@]1(O)CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 591713458 RYKBVLDHENKGFR-LJQANCHMSA-N 374.441 0.952 30 40 FCEB C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 20768810 GJAGYZNIRXRGEB-UHFFFAOYSA-N 365.455 0.780 30 40 FCEB CC1(C)NC(=O)N(CC(=O)OCC(=O)NC2(C#N)CCCCC2)C1=O 4361300 LJTGPEUMMSVNCO-UHFFFAOYSA-N 350.375 0.203 30 40 FCEB CCOc1ccc(S(=O)(=O)N/N=C\c2c(C)[nH]c(=O)[nH]c2=O)cc1 4473873 HKGPLFRJRCFDFF-NVNXTCNLSA-N 352.372 0.083 30 40 FCEB COc1cc([N+](=O)[O-])cc(/C=N/CCNC(=O)c2nonc2N)c1O 19849904 KOJMRJHAHFNZAS-GIDUJCDVSA-N 350.291 0.123 30 40 FCEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(N)=O 409360317 ZWSIYRXGXFNJAE-UHFFFAOYSA-N 368.349 0.857 30 40 FCEB C#CCNC(=O)NCCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 5663221 TWFOIWBAYSOYGK-QGZVFWFLSA-N 358.442 0.910 30 40 FCEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2C)cc1 101318900 ZADAVJOQAQAVIG-QVDVFPETSA-N 354.453 0.965 30 40 FCEB C#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)NCC#C)cc2)CC1 58264899 LQLZBFLCGRMSFJ-UHFFFAOYSA-N 359.451 0.379 30 40 FCEB C=CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccc(OC)cc1 59423161 BXUMNZAYPUJQFJ-HNNXBMFYSA-N 352.456 0.987 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 28673771 XQZMSDGUGRPDRL-SNVBAGLBSA-N 359.338 0.226 30 40 FCEB CCc1nnc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)n1N 408720373 MIJQDXHZYZVXFB-LHHJGKSTSA-N 370.167 1.377 30 40 FCEB CCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893125 UMWFNMIWPVFOJA-VCHYOVAHSA-N 356.386 0.908 30 40 FCEB biogenic C=CCNC(=O)CN1CCN(CC(=O)Nc2cccc(C(C)=O)c2)CC1 22358697 WUWCILJXNUOKEP-UHFFFAOYSA-N 358.442 0.748 30 40 FCEB COc1cc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc(OC)c1 29750087 RLEPKGJAIMGSIF-UHFFFAOYSA-N 370.365 0.872 30 40 FCEB CNc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1[N+](=O)[O-] 40161317 JBDMMPMYCVNRQV-WOJGMQOQSA-N 366.447 0.767 30 40 FCEB CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31155664 NYLNHNDMNOPWAZ-QGDAGGGZSA-N 372.458 0.533 30 40 FCEB biogenic,in-vitro CCn1nc(C)c(CNc2c(N3CCN(CCC#N)CC3)c(=O)c2=O)c1C 101699445 MSGSJYZAWPJGOP-UHFFFAOYSA-N 370.457 0.764 30 40 FCEB CC(C)(C)OC(=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O 198088582 FNZXIPYAXFROBS-UHFFFAOYSA-N 374.390 0.542 30 40 FCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 101313601 UVJLNGHNFSOFQT-MMEFHMBZSA-N 370.452 0.943 30 40 FCEB NC(=S)N/N=C\C(=N/NC(N)=S)c1ccc(Br)cc1 104098689 TVSOGZQEMACTRC-VUJZCDAASA-N 359.278 0.805 30 40 FCEB CN(CC(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1)S(C)(=O)=O 244947591 DNJKYKPYUKFJPI-HAQNSBGRSA-N 367.431 0.046 30 40 FCEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(F)c(F)c3F)c1=O)CCC2 6648445 ZONCEWPTXMQECQ-UHFFFAOYSA-N 364.283 0.884 30 40 FCEB Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(Cl)ccc2C#N)n(C)c1=O 6657421 PQWNKAOZINXOPP-UHFFFAOYSA-N 372.772 0.597 30 40 FCEB C=CCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)NS(=O)(=O)N1C 12129936 SMUBQXBYOIULHE-QWHCGFSZSA-N 369.443 0.586 30 40 FCEB COC(=O)c1cccc(OC[C@H](O)Cn2nc(C)c(C)c(C#N)c2=O)c1 28915581 BKXPJZKTSKUAMP-CQSZACIVSA-N 357.366 0.958 30 40 FCEB C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)CC1 58313564 IJDZXGOJVJKDLR-UHFFFAOYSA-N 365.455 0.650 30 40 FCEB CCc1ccc(NC(=O)[C@H]2CC(=O)C(C(=O)OC)=C3C(=O)NCCN32)cc1 8559579 BPFLZVQGKSJJGJ-CYBMUJFWSA-N 371.393 0.388 30 40 FCEB Cc1oc([C@H](O)[C@@H](O)[C@H](O)CO)cc1C(=O)OCc1ccc(C#N)cc1 7003053 KTRZDLRWLIYSBA-PVAVHDDUSA-N 361.350 0.564 30 40 FCEB C=CCOC[C@H]1c2c(ncn2C)CCN1S(=O)(=O)c1cn(C)cn1 96187710 OSMRSAFOZSZDIZ-ZDUSSCGKSA-N 351.432 0.644 30 40 FCEB COc1ccccc1CCNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O 101695391 BQYHLQQIWWBHCX-UHFFFAOYSA-N 368.437 0.981 30 40 FCEB COc1cc(/C=N/O)cc(I)c1OCC(N)=O 6180858 DOZYWBBINZEKKU-YIXHJXPBSA-N 350.112 0.972 30 40 FCEB Cn1c(O)nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)cc1=O 1565520746 LRQFPOBPVRGGTE-UHFFFAOYSA-N 366.425 0.958 30 40 FCEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCO)c1=N 103930891 KHIOJNRIHLVOHQ-UHFFFAOYSA-N 367.409 0.735 30 40 FCEB COCCNC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 575405996 WHWSLHJDUFYBGL-INIZCTEOSA-N 353.382 0.714 30 40 FCEB CCOC(=O)[C@]1(CCC(=O)OC)C[C@](C)(/C(C)=N/NC(N)=S)OC1=O 5717509 XAXRRLALMWOGIE-RNQQMWIZSA-N 373.431 0.404 30 40 FCEB C=CCNC(=O)CN1CCN([C@@H](C)c2nc3ccccc3c(=O)[nH]2)CC1 27559545 ASPKWFJROHRONH-AWEZNQCLSA-N 355.442 0.904 30 40 FCEB C/N=C\NCNC[C@@](O)(c1ccc(F)cc1F)C1(S(C)(=O)=O)CC1 255189167 ODYQJYSYDIESEN-OAHLLOKOSA-N 361.414 0.524 30 40 FCEB CCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C 3893136 AZUPLZKUKBZJFM-VCHYOVAHSA-N 355.402 0.955 30 40 FCEB biogenic C=C1C(=O)[C@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](O)[C@@]5([C@H](O)O4)[C@H]2[C@@H](O)C[C@@H]1[C@H]3O 575447504 RYEFZQVSHQBOCF-YMSSUMAYSA-N 364.438 0.374 30 40 FCEB O=C(/C=N/O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N/O)c2)c1 6828788 BWGWZHHGOKOHGO-UHFFFAOYSA-P 372.385 0.149 30 40 FCEB Cn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1-c1ccccc1 14158303 NZQAPLOPQNCRSN-UHFFFAOYSA-N 354.395 0.902 30 40 FCEB Cc1ncn(CC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c(=O)c1C 225484687 VLRNWEKMPSIERX-CQSZACIVSA-N 368.397 0.592 30 40 FCEB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nccnc4C#N)C3)n2)n1 585605676 LIRFRDVBDYBLTB-UHFFFAOYSA-N 362.397 0.844 30 40 FCEB CN(C1CN(c2ccc3nncn3n2)C1)S(=O)(=O)c1ccc(C#N)cc1 952986051 GYTQBOAIONKVSZ-UHFFFAOYSA-N 369.410 0.505 30 40 FCEB CN(C)c1nc(N/N=C/c2ccc(O)c(O)c2)nc(N2CCOCC2)n1 4402269 XHOJVASMMRRPGK-LICLKQGHSA-N 359.390 0.631 30 40 FCEB CNC(=O)/C(C#N)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 5016743 RHBMETMZRNGUEL-HCTQZPTISA-N 362.414 0.543 30 40 FCEB Cc1nc(C#N)c(N2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)o1 31917007 LAIHLOOQQWZUSX-UHFFFAOYSA-N 373.373 0.925 30 40 FCEB O=C(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H](O)C(=O)O 1612147 HEQMSXQDNCYITL-LWMBPPNESA-N 350.114 0.419 30 40 FCEB C=CCN(CC=C)C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1OC 6120700 USCHKRIOJVXPDV-UHFFFAOYSA-N 368.411 0.700 30 40 FCEB COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 9530481 ZADAVJOQAQAVIG-UBQVSUSGSA-N 354.453 0.965 30 40 FCEB C=CCn1c(C)c(C)n2c3c(=O)n([C@H](C)C(=O)OC)c(=O)n(C)c3nc12 4314389 UPUNCNXJSBTKGB-LLVKDONJSA-N 359.386 0.686 30 40 FCEB Cc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N2CCOCC2)o1 12819444 JAMXXUUUYJCGRO-CQSZACIVSA-N 373.413 0.343 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)NCCSc2ccccc2)c1=O 28190168 BBAWICRBYNNIPC-UHFFFAOYSA-N 358.423 0.810 30 40 FCEB C=CCN(Cc1cccs1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 14713420 ZLGVJWSERGUBGB-UHFFFAOYSA-N 355.441 0.522 30 40 FCEB O=C1CC/C(=C(\O)N=C(Cc2cnc[nH]2)C(=O)N2CCC[C]2C(=O)O)N1 1560406110 TVBGLSZZMCTHPG-NLRSGHBVSA-N 360.350 0.269 30 40 FCEB O=S1(=O)OCCCOS(=O)(=O)C1(Br)Br 73294137 RMHHFOOOSCKAMR-UHFFFAOYSA-N 374.028 0.484 30 40 FCEB CNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1CC1CC1 575404485 NAKSABDSEOXOSC-QGZVFWFLSA-N 368.437 0.610 30 40 FCEB N#Cc1cccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N2CCOCC2)c1 26970418 BAWWREILXYDDHO-CQSZACIVSA-N 367.452 0.481 30 40 FCEB CCCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1 19330773 IUFZVDUVLCAMSQ-UHFFFAOYSA-N 353.448 0.900 30 40 FCEB COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O 514288785 CYSJHWWLODXVLB-VSZNYVQBSA-N 359.426 0.527 30 40 FCEB biogenic,in-vitro COc1nn(C)cc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888864145 ZAQVGEOBWXPREH-OKILXGFUSA-N 352.398 0.904 30 40 FCEB COc1ccc([C@@H]2C[C@@H](Cn3cc(C#N)c(=O)n(C)c3=O)ON2C)cc1 4091309 HTQPNFPOZPISAD-HOTGVXAUSA-N 356.382 0.804 30 40 FCEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCCO)C(=O)O)c1 5258961 RMBSUAQLSWTIEO-CYBMUJFWSA-N 366.443 0.523 30 40 FCEB Cc1csc2nc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)cc(=O)n12 29750252 FFMCRZDLWOMKIH-UHFFFAOYSA-N 355.379 0.643 30 40 FCEB C=CCN(CC=C)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 6637018 HJQUKMIABNWZNV-UHFFFAOYSA-N 351.794 0.288 30 40 FCEB COCCn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 96306673 HKESRZWCASWNPJ-WOJGMQOQSA-N 356.386 0.526 30 40 FCEB CC(C)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 96956005 QJMRVWCDJYUQOD-UHFFFAOYSA-N 364.471 0.731 30 40 FCEB C=CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(OCC)cc1 3433378 RXWRGVDIDRSRCA-UHFFFAOYSA-N 356.400 0.209 30 40 FCEB O=C1CCCC(=O)C1=NNc1cccc(S(=O)(=O)N2CCOCC2)c1 4131428 RFZQSRLCCKKELF-UHFFFAOYSA-N 365.411 0.798 30 40 FCEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O 15009401 AXHKKSCIPXKGHG-YRNVUSSQSA-N 360.322 0.806 30 40 FCEB N#Cc1c(NC(=O)C(=O)NCCN2CCOCC2)sc2c1CCCC2 20573463 OZADNRBUPKOHQP-UHFFFAOYSA-N 362.455 0.885 30 40 FCEB C=CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 22381929 HUFCAJVTGXWWNM-ZDUSSCGKSA-N 352.412 0.913 30 40 FCEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 22733895 YSHXEOLYQNVNRS-GOSISDBHSA-N 372.469 0.471 30 40 FCEB Cn1c(NC[C@@H]2CN(Cc3ccccc3)CCO2)c(C#N)c(=O)n(C)c1=O 24528914 GTUGIGQHYZXGIC-OAHLLOKOSA-N 369.425 0.269 30 40 FCEB C=CCNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(OC)c(C)c1 28209730 ZEQZKRSSWVYHAO-CYBMUJFWSA-N 352.412 0.986 30 40 FCEB CCN1CCN(C(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)C(=O)C1=O 575614267 XXVJCOKSEAPPAW-CQSZACIVSA-N 371.397 0.607 30 40 FCEB C=CCOC[C@@H](O)Cn1c(NCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 4318003 GIWDICGCZYKKBL-LBPRGKRZSA-N 365.434 0.445 30 40 FCEB N/C(=N\C1=NC(=O)[C@H](CC(=O)NCc2ccccc2)N1)Nc1ccccc1 20635278 DJHWRGTVYIGACC-HNNXBMFYSA-N 364.409 0.974 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5206500 DELDXRJGFGEBGH-SZGQWAQFSA-N 368.480 0.973 30 40 FCEB COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1 34647773 AKWWVKKYRCEOCX-OLZOCXBDSA-N 357.384 0.915 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1 5324699 UVJLNGHNFSOFQT-CRQJOFGKSA-N 370.452 0.943 30 40 FCEB C#CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 7473199 QTYWJEMQGYEPQM-MRXNPFEDSA-N 351.309 0.804 30 40 FCEB CCCCC#Cc1nc(NC)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49019690 KOCIMZNSNPOGOP-PRBJMDPQSA-N 361.402 0.021 30 40 FCEB C[C@H]1C[C@]2(O[C@H]2C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23 85950749 IAPHXJRHXBQDQJ-ZGAPPBJXSA-N 351.399 0.404 30 40 FCEB COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccnc1 1057555 HZAOVPSCODBNFM-GGXPGOJBSA-N 366.377 0.429 30 40 FCEB N#Cc1cc(NC(=O)C(=O)NCCN2CCCS2(=O)=O)ccc1Cl 64296973 HBRQROGOOJXIMH-UHFFFAOYSA-N 370.818 0.302 30 40 FCEB CN1CCC[C@H]1C(=O)N1CCN(Cc2cnc3ccc(C#N)cn23)CC1 93821067 TVCIXJZOGDNMCB-KRWDZBQOSA-N 352.442 0.944 30 40 FCEB Cc1ccc(-c2nnnn2[C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@H]2O3)cc1 107949401 YYSSBGGIXORYLW-PPZKLTISSA-N 359.415 0.524 30 40 FCEB CCN1CCN(C(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)C(=O)C1=O 575614266 XXVJCOKSEAPPAW-AWEZNQCLSA-N 371.397 0.607 30 40 FCEB CC1=CC(=O)/C(=C/N[C@@H](CCS(C)(=O)=O)c2nc(C)no2)C(=O)O1 1547203754 XTOKACMEUNJVKM-BRNRAETOSA-N 355.372 0.357 30 40 FCEB C#CCNC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC 7095517 JSAKCMFWRPHBSI-UHFFFAOYSA-N 352.441 0.545 30 40 FCEB C#CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 7473196 QTYWJEMQGYEPQM-INIZCTEOSA-N 351.309 0.804 30 40 FCEB C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OC)C1=O 12323225 JBUJMSUEYDDEOT-UHFFFAOYSA-N 353.400 0.900 30 40 FCEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1C 101319076 OZCMJXGKYITWAU-GPPDRHIASA-N 354.453 0.965 30 40 FCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 245318929 XNXNVOBORRALCU-RBEYGZBFSA-N 358.485 0.918 30 40 FCEB C#CCNC(=O)[C@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 72326778 HCDKSZSHZWKFJT-ORAYPTAESA-N 354.410 0.689 30 40 FCEB C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 222738296 XFVHXFVSPPYANN-CQSZACIVSA-N 367.471 0.597 30 40 FCEB CS(=O)(=O)N1CC[C@H](C/N=C(/O)N2CCOC[C@H](C3CCC3)C2)C1 330192708 ACKXHQJNRCXADO-UKRRQHHQSA-N 359.492 0.930 30 40 FCEB O=C(ON1C(=O)CCC1=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 2556704 LZNYDJDSWANAND-GFCCVEGCSA-N 360.322 0.921 30 40 FCEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(OC)cc2)c1=O 96793348 JSDHTYBULXIETF-YBEGLDIGSA-N 355.419 0.982 30 40 FCEB C[C@@H]1CC(=O)[C@@H]2[C@](O)(C1)C[C@H](O)[C@]13O[C@@H]1c1c(O)cccc1C(=O)[C@@]23O 253389068 FXOBIDROVMXPBW-GZASEZNESA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 3207179 HLWDMMGEURGECC-UHFFFAOYSA-N 367.412 0.369 30 40 FCEB C=CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1 8328893 GGODCSSNVHVOGU-UHFFFAOYSA-N 365.455 0.893 30 40 FCEB C#C[C@@H](COC)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 521393956 VIPWKEQQVMNDBI-GJZGRUSLSA-N 350.440 0.852 30 40 FCEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3S(=O)(=O)N3CCOCC3)C2)nc1 1889211594 OOPPEQIBYIWNNT-HUUCEWRRSA-N 363.443 0.041 30 40 FCEB N#Cc1ncn(CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)n1 610880843 PTTJNNZALLHHOQ-UHFFFAOYSA-N 356.361 0.664 30 40 FCEB C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@@H](C)C(=O)O[C@H](CC1)[C@@H]32 5208236 FYLKSHUMKIZBSG-RWHWLKSISA-N 366.434 0.308 30 40 FCEB CCn1nc(C(=O)NCCCc2n[nH]c(N)c2C#N)c2ccccc2c1=O 12600107 BADBOILJJKAYHL-UHFFFAOYSA-N 365.397 0.956 30 40 FCEB C=CCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(CC=C)C(=O)[C@@H]34)[C@H]2C1=O 169296256 IDNKCKJFYXTYIW-FIAYHVMYSA-N 352.390 0.623 30 40 FCEB C#CCNC(=O)CCNc1ncc(C(=O)N2CCOCC2)cc1Cl 64550563 PKEUVPKNJDYCAO-UHFFFAOYSA-N 350.806 0.759 30 40 FCEB Cc1cccc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c1C 12543072 XOCPBYNUTLWORK-UHFFFAOYSA-N 353.426 0.899 30 40 FCEB C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1ccc(S(N)(=O)=O)cc1 101226314 OMVWFYHGOQIEOB-KTEBKFLVSA-N 369.424 0.926 30 40 FCEB CCN(CC)S(=O)(=O)c1cccc(NN=C(C(=O)C#N)C(=O)C#N)c1 1554503322 BQVOPMVIXQWUQO-UHFFFAOYSA-N 361.383 0.670 30 40 FCEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CCC(C(N)=O)CC2)C1=O 13099023 BIFGRYKZOREMMS-SFHVURJKSA-N 355.398 0.480 30 40 FCEB C#CCNC(=O)[C@@H]1CSCN1S(=O)(=O)c1ccc2c(c1)OCCO2 40556261 PGDGWEJYJHOFML-LBPRGKRZSA-N 368.436 0.271 30 40 FCEB N#Cc1ccccc1C(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 95999033 KJBFTZWNSUACPG-OAHLLOKOSA-N 363.439 0.825 30 40 FCEB C#CCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 12986069 NWNCDPONSJSWRK-AWEZNQCLSA-N 351.384 0.887 30 40 FCEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(-n2cncn2)cc1 14162391 OALGEZTZZPMGLX-LLVKDONJSA-N 351.370 0.709 30 40 FCEB C#CCNC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O 32782740 QBPXNDPWMNDMPO-UHFFFAOYSA-N 352.310 0.240 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 100456227 NXZFGSYSPKSJBK-NKGVLGIYSA-N 373.453 0.518 30 40 FCEB COc1cc(/C=N/n2nnnc2N)c(Br)cc1OC(C)=O 197839118 UKFCAEJVARBYMK-LHHJGKSTSA-N 355.152 0.834 30 40 FCEB COc1ccc(/N=C2/N=C(N3CCOCC3)[C@H]3N=CC=N[C@@H]3N2)c(OC)c1 95476822 LCCPOOFZLBRUEY-JKSUJKDBSA-N 370.413 0.875 30 40 FCEB CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@@]2(C)[C@@H]13 5015081 DGNOPGIIPQKNHD-RSKPZANQSA-N 362.378 0.758 30 40 FCEB biogenic,in-vitro COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5307344 VMKVKSZNZXDWIV-CRQJOFGKSA-N 354.453 0.930 30 40 FCEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2 10219950 POVIFFJJUPRBRP-UHFFFAOYSA-N 374.422 0.850 30 40 FCEB Cc1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)c(C#N)c1C 12942810 OKKKPZITEUUMIH-UHFFFAOYSA-N 369.381 0.309 30 40 FCEB C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58217500 UHSYRCAGKUNNKE-KRWDZBQOSA-N 355.354 0.337 30 40 FCEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102591759 FFDKWZUYIKTIAD-ZJNRKIDTSA-N 363.414 0.759 30 40 FCEB CN(C)C(=O)COC[C@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306125672 CXLATJJJKTWXBP-MRXNPFEDSA-N 357.410 0.894 30 40 FCEB N#Cc1cccc(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)n1 1888849409 LWWIUFGNUIRUSJ-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB CN(CC1CN(c2nc3c(cc2C#N)COCC3)C1)S(=O)(=O)C1CC1 1888853375 NNSQIUKKMMFXMA-UHFFFAOYSA-N 362.455 0.886 30 40 FCEB CCc1nnc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1N 408973798 BSNZZSRTAGEWIL-LICLKQGHSA-N 360.378 0.745 30 40 FCEB C=C(C)CN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 40002657 DEJHFKIKSJHULR-UHFFFAOYSA-N 359.473 0.216 30 40 FCEB CN(C)c1oc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)nc1C#N 71283996 MOTWRTVHHJFMMX-UHFFFAOYSA-N 352.372 0.893 30 40 FCEB CSCC[C@@H](NC(C)=O)C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225801690 WXTUIDWQGXZLQK-CHWSQXEVSA-N 363.443 0.586 30 40 FCEB C=CCOC(=O)C1=C(C)NC(=O)[C@@]12C(C(=O)OC)=C(N)Oc1ccccc12 4517230 CGAJUYWXYYHJPH-LJQANCHMSA-N 370.361 0.793 30 40 FCEB N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=S 100011746 CBDUSBXALDFHAY-SFQUDFHCSA-N 353.429 0.285 30 40 FCEB CCC(=O)NC1=C(N2C[C@@H]2C)C(=O)C(NC(=O)CC)=C(N2C[C@H]2C)C1=O 104327124 VEVOWPAWRNCMBF-SKKJJOQGSA-N 360.414 0.022 30 40 FCEB CCN1C(=O)[C@H]2CN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CCN2C1=O 75105999 VWPHVGXVTVLQRQ-SWLSCSKDSA-N 355.398 0.854 30 40 FCEB N#Cc1ccnc(N2CCN(c3ccnc(N4CCOCC4)n3)CC2)c1 543695924 ZXBVIULLNNRCSJ-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB C#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 7897886 JJJLNNMTNTYCGN-UHFFFAOYSA-N 352.412 0.623 30 40 FCEB CS(=O)(=O)N1CCN(/C(O)=N/Cc2ncnn2-c2ccccc2)CC1 329893733 AVBUTGGJUVGSCD-UHFFFAOYSA-N 364.431 0.259 30 40 FCEB COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2284702 DJLVNPKDRVGGEA-CYBMUJFWSA-N 355.398 0.836 30 40 FCEB C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12CO[C@]3(O)[C@@H](O)[C@H]1C(C)(C)CC[C@@H]2O 100192322 SDHTXBWLVGWJFT-IDPZPFPJSA-N 364.438 0.376 30 40 FCEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)C1=O 7736399 XRDHGQGSLCTJEZ-LLVKDONJSA-N 373.365 0.612 30 40 FCEB C[C@]1(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)NC(=O)NC1=O 72314001 IQNNFDLKZQVXIM-MRXNPFEDSA-N 362.411 0.557 30 40 FCEB CC(C)CNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58202725 VWGOANBPRASAHS-GOSISDBHSA-N 371.397 0.807 30 40 FCEB C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 103635836 VTZRUMKJVGFNAZ-HZMBPMFUSA-N 350.327 0.269 30 40 FCEB O=C1CCC(=O)C1=NNc1cccc(S(=O)(=O)N2CCOCC2)c1 109708052 KQQQYMAYKDAGJV-UHFFFAOYSA-N 351.384 0.407 30 40 FCEB C=CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1 25210325 BDAMSYPLOVFHEB-UHFFFAOYSA-N 353.444 0.816 30 40 FCEB COc1cc(/C=N/N=C2NC(=O)[C@H](CC(=O)O)S2)cc(OC)c1O 2049251886 DHIFVLPBGFAGTJ-JFEKIERCSA-N 353.356 0.806 30 40 FCEB CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)OCC)n(-c2ccccc2)c1=O 2223287 LDKXBRZHMUJFNS-NNVCZZOXSA-N 372.402 0.480 30 40 FCEB C[C@](C#N)(NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)C1CC1 5871137 MZMQPGWEGIXEDF-GOSISDBHSA-N 354.366 0.786 30 40 FCEB COc1cc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc(OC)c1OC 100219120 VSRDQHXHHJCZMQ-HYVNUMGLSA-N 370.365 0.901 30 40 FCEB C=CCOC[C@H](O)Cn1c(N[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 4317999 KIEMUQJAEDEHTP-GHMZBOCLSA-N 351.407 0.197 30 40 FCEB CN(C)c1nc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1 4402274 WJYJRWDLNYWKNP-LICLKQGHSA-N 359.390 0.631 30 40 FCEB C[N+](C)(C)CCCC[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O 97965947 ZIISBMMYZVSPAT-UHFFFAOYSA-P 374.594 0.982 30 40 FCEB C#CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3[nH]nc(C)c32)c2ccccc21 18052695 NJGXKWNQGNVAOO-IBGZPJMESA-N 364.361 0.720 30 40 FCEB C=CCNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 22593666 TVTYNZOBICTIOT-UHFFFAOYSA-N 351.428 0.455 30 40 FCEB CNC(=O)NC(=O)[C@H](C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 40063273 DTOBRXXIACNCMA-NSHDSACASA-N 372.385 0.772 30 40 FCEB CN(CC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1)S(C)(=O)=O 90607643 ZYNRAQPZJIXXBH-UHFFFAOYSA-N 352.416 0.214 30 40 FCEB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2cnc(C#N)n2)C1=O 21915025 PMLWLDURIYGWHY-INIZCTEOSA-N 353.342 0.038 30 40 FCEB CN1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1 1888913837 RRWSIBFDAWIFRC-UHFFFAOYSA-N 368.485 0.966 30 40 FCEB CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5105272 TXNNQVGUHWYSSM-SYEQVDHESA-N 359.386 0.293 30 40 FCEB in-vitro C[C@@H](Oc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1)C(=O)O 25251702 HHGMFHKZCXTGNZ-OALRPVAKSA-N 358.350 0.832 30 40 FCEB Cn1ccc(CC(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1 585109108 VTVYQLPQLZVLAM-BEFAXECRSA-N 367.409 0.783 30 40 FCEB CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)N1CCOCC1 409021283 ZXQNVDKHVZAQKT-VCHYOVAHSA-N 366.443 0.490 30 40 FCEB CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3cc(C#N)nc(C4CC4)n3)C2)C1 685941100 QXKUHFYXVOJELC-GFCCVEGCSA-N 354.414 0.351 30 40 FCEB C=CCn1c(C)c(C)n2c3c(=O)n(CC(=O)OCC)c(=O)n(C)c3nc12 4314386 STNBCSSPQDQOIX-UHFFFAOYSA-N 359.386 0.515 30 40 FCEB C=CCOC[C@@H](O)Cn1c(N[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 4317997 KIEMUQJAEDEHTP-MNOVXSKESA-N 351.407 0.197 30 40 FCEB COc1ccc(NC(=O)/C(=C/N2C(=O)CC(=O)NC2=S)C(C)=O)cc1 5855406 LQKYDKVGBCKJFK-XYOKQWHBSA-N 361.379 0.740 30 40 FCEB C=CCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C 4312349 ZLXPJISZXQAJNZ-GIJQJNRQSA-N 370.369 0.477 30 40 FCEB biogenic C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccccc1C#N 11398767 MTEYHTCOZFYYBC-RISCZKNCSA-N 365.411 0.852 30 40 FCEB CCOC(=O)C1=C(Cn2nc(C)c(C)c(C#N)c2=O)NC(=O)N[C@H]1CC 31756547 CSVXYGXEQWHSAA-LBPRGKRZSA-N 359.386 0.640 30 40 FCEB O=S1(=O)OCCOS(=O)(=O)C1(Br)Br 73242832 AAIAQPAOSBKULH-UHFFFAOYSA-N 360.001 0.094 30 40 FCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 100456224 NXZFGSYSPKSJBK-OYFMXXACSA-N 373.453 0.518 30 40 FCEB N#Cc1cccnc1N1CCN(c2ccnc(N3CCOCC3)n2)CC1 498853448 XONHZISWAYXJOI-UHFFFAOYSA-N 351.414 0.906 30 40 FCEB CCn1cc(C#N)c(=O)n(CC(=O)N(CCC#N)c2ccc(F)cc2)c1=O 31794491 HRLRPHUAQBRHIZ-UHFFFAOYSA-N 369.356 0.988 30 40 FCEB N#Cc1cccnc1OC1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1 96119266 JVVHUJXRQJUCRP-UHFFFAOYSA-N 369.381 0.263 30 40 FCEB Cc1ccc(-c2nnnn2[C@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1 4602784 YYSSBGGIXORYLW-PGDZPXNQSA-N 359.415 0.524 30 40 FCEB C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 14083187 NWZKVFUZWKOWDP-UHFFFAOYSA-N 357.863 0.949 30 40 FCEB C=CCNC(=O)C(=O)NC[C@H](c1ccc(OC)cc1)N1CCN(C)CC1 22795200 MTDBUMVBOWSSQB-QGZVFWFLSA-N 360.458 0.402 30 40 FCEB C[C@@H]1CC(=O)[C@@H]2[C@](O)(C1)C[C@H](O)[C@]13O[C@@H]1c1c(O)cccc1C(=O)[C@]23O 253389070 FXOBIDROVMXPBW-VRCOEBHXSA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro CCOC(=O)[C@@H](C#N)[C@H](c1ccc2c(c1)OCO2)N(CCO)CCO 1561586 YANPPBDLIQOQBK-BBRMVZONSA-N 350.371 0.446 30 40 FCEB COc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1OC 100157907 RYMNKCAFNMMHNN-BHYGNILZSA-N 370.365 0.901 30 40 FCEB Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/C(=O)c3ccccc3)N2)cc1 100813526 QWZDTWOMPFIDSO-UVTDQMKNSA-N 370.390 0.800 30 40 FCEB O=C1O[C@H](N2C(=O)CC[C@@H]2C(=O)ON2C(=O)CCC2=O)c2ccccc21 2105270 WMNRFVNORBSCDB-ABAIWWIYSA-N 358.306 0.454 30 40 FCEB biogenic C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@H]1C(C)(C)CC[C@@H]2O 390822393 SDHTXBWLVGWJFT-ZPQFZPKZSA-N 364.438 0.376 30 40 FCEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 22733898 YSHXEOLYQNVNRS-SFHVURJKSA-N 372.469 0.471 30 40 FCEB CCN1C[C@H](C(=O)O)CN2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]2C1 96064122 LHJYNCSULMKOHU-IRXDYDNUSA-N 356.426 0.721 30 40 FCEB C=CCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO 8826441 SZYHGUQPGSRVCR-UHFFFAOYSA-N 366.330 0.168 30 40 FCEB N#CC1(NC(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)CCCC1 8937799 WZLBIHOGPABPPC-NSHDSACASA-N 351.432 0.795 30 40 FCEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1 101318891 ZADAVJOQAQAVIG-MMEFHMBZSA-N 354.453 0.965 30 40 FCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC 5325381 VTZREMWVJMIBMX-ADZRIMHTSA-N 370.452 0.943 30 40 FCEB N#Cc1cccc(C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c1 95999027 WRTJSOSKQHHXOT-MRXNPFEDSA-N 363.439 0.825 30 40 FCEB CCN(CC)C[C@@H]1OC[C@@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O 514288971 LRMAUZQXOIJJAW-OWCLPIDISA-N 353.444 0.307 30 40 FCEB biogenic,in-vitro C[C@H]1NC(=S)N(c2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O 15569600 OKMRZFWYRIHRRY-SECBINFHSA-N 352.441 0.767 30 40 FCEB CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)C1 95457908 WIVHDJPUGQRTRN-SWLSCSKDSA-N 351.428 0.866 30 40 FCEB C[C@H](OC(=O)Cn1ncn(C)c1=O)C(=O)Nc1ccc(C#N)c(Cl)c1 95466551 WHERPZIHBSDOTL-VIFPVBQESA-N 363.761 0.677 30 40 FCEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)CCC#N)cc2C1=O 4789495 WVBFIEULXANNQA-UHFFFAOYSA-N 355.350 0.997 30 40 FCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 5324697 UVJLNGHNFSOFQT-JJLJGCLUSA-N 370.452 0.943 30 40 FCEB COc1cccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)c1 13002188 CXEVSHSQWYHSLW-HNNXBMFYSA-N 357.414 0.679 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C\c3ccc4c(c3)OCO4)n2C)n(C)c1=O 31628452 NDKAWFGGWBPEJV-IDUWFGFVSA-N 356.342 0.145 30 40 FCEB C=CCN1C(=O)C[C@@H](c2cnn(C)c2)C12CCN(CC(=O)N(C)C)CC2 96199887 KXESBHRVECMCSA-INIZCTEOSA-N 359.474 0.845 30 40 FCEB CS(=O)(=O)OC[C@@H]1OC2(CCCCC2)O[C@@H]1COS(C)(=O)=O 104386712 LUAYJSOIHOTXSI-PHIMTYICSA-N 358.434 0.383 30 40 FCEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)N3CCOCC3)C2)c1 575405839 VEZDVPPOAUYBLL-KRWDZBQOSA-N 365.393 0.811 30 40 FCEB C#CCNC(=O)CC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1 96000694 RWLJEABXSOHICZ-UHFFFAOYSA-N 370.453 0.471 30 40 FCEB C#Cc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1 47399679 WCBXPEUVZBIWKO-UHFFFAOYSA-N 354.410 0.966 30 40 FCEB C[C@H](C(=O)N1CCc2cc(C#N)ccc21)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 578049484 FXXYRDYKRQRJKX-VVUXQZRGSA-N 365.389 0.998 30 40 FCEB C=CCN[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 7004713 CEDOGNDKAIGNPX-CYBMUJFWSA-N 353.444 0.810 30 40 FCEB C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H]1OCCN(C)[C@H]1c1cnn(C)c1 661337173 XIDVZMKITRGARF-HJWJTTGWSA-N 363.462 0.682 30 40 FCEB CN/N=C(C(\O)=N\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/[C@H]1NC(=O)N=C1O 17214681 SSGWIGQGYHMDAX-SEPNWTMDSA-N 365.262 0.715 30 40 FCEB CC(=O)Nc1ccc(N/N=C(/C(=O)N2CCN(C)CC2)C(N)=S)cc1 25175346 JIAZCLDNHONPGS-XSFVSMFZSA-N 362.459 0.473 30 40 FCEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(C)(=O)=O 37246046 MGVLXQKJPFBBTF-WCBJTDJXSA-N 360.384 0.178 30 40 FCEB CS(=O)(=O)OCC12[C@H]3C=C[C@H]4C3C3[C@@H]1C=C[C@H]3C42COS(C)(=O)=O 101046884 RDNAPKDRBHHBPZ-YNQKLHRJSA-N 372.464 0.789 30 40 FCEB O=C1NC(=O)c2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc21 226860183 YBRZMJHNJRCCQP-UHFFFAOYSA-N 372.314 0.487 30 40 FCEB N#Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3c[nH]cn3)CC2)c1 238863143 LDNBXHVGWUUSSE-UHFFFAOYSA-N 359.411 0.818 30 40 FCEB Cn1ccnc1S(=O)(=O)C1CN(S(=O)(=O)c2ccc(C#N)cc2)C1 585323102 YXQXNXHTGHPNRS-UHFFFAOYSA-N 366.424 0.139 30 40 FCEB Cn1c(=O)c2c(nc(N/N=C/c3ccc4ncccc4c3)n2C)n(C)c1=O 5343897 NSECUFXCINCJKL-KEBDBYFISA-N 363.381 0.965 30 40 FCEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(S(C)(=O)=O)cc1 12818160 ZVJCDOIIGLVCNH-SNVBAGLBSA-N 362.411 0.532 30 40 FCEB C#CCNC(=O)[C@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326641 SYJDLZBEADDNGB-DJJJIMSYSA-N 355.394 0.656 30 40 FCEB COC(=O)[C@H](NC(=O)CCCOc1ccc(C#N)cc1OC)[C@H](C)O 95945610 NGGSFUNHGGGPSG-MEDUHNTESA-N 350.371 0.764 30 40 FCEB CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H](O)[C@H]4O[C@@H]4[C@]2(C)[C@H]13 100999636 DGNOPGIIPQKNHD-NOVHLAFVSA-N 362.378 0.758 30 40 FCEB COc1cccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)c1 13002186 CXEVSHSQWYHSLW-OAHLLOKOSA-N 357.414 0.679 30 40 FCEB C=CCNC(=O)C(=O)Nc1ccc(N2CCCCS2(=O)=O)c(OC)c1 40286500 IGVWFDLKZOIDPE-UHFFFAOYSA-N 367.427 0.866 30 40 FCEB C=CCn1nnc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 10010787 AOIVZYVZYYAGHE-UHFFFAOYSA-N 359.346 0.856 30 40 FCEB C#CCNC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1 5663006 TWFOIWBAYSOYGK-KRWDZBQOSA-N 358.442 0.910 30 40 FCEB C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 6648440 ZLEVZQVAXMLBNJ-LBPRGKRZSA-N 350.378 0.806 30 40 FCEB Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225805351 VIHGNMGNYIGPBY-GFCCVEGCSA-N 362.415 0.541 30 40 FCEB NC(=O)COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1 409215176 XXPFJTFQWXNKKM-ZVBGSRNCSA-N 374.376 0.762 30 40 FCEB CN(c1nc2c(cc1C#N)COCC2)C1CN(c2ccc3nncn3n2)C1 585592876 WTGQRAJOAYTKRM-UHFFFAOYSA-N 362.397 0.789 30 40 FCEB CCCCn1c(Cn2cnc(C#N)n2)nc2cc(S(N)(=O)=O)ccc21 12539589 AUEJEJFTLMQAJU-UHFFFAOYSA-N 359.415 0.995 30 40 FCEB CC(C)(C)N1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387402 KJSPHOUOEHXXEO-UHFFFAOYSA-N 354.461 0.944 30 40 FCEB C/C(=N\OCC(=O)OCC(=O)N1CCCC1=O)c1ccc2c(c1)OCO2 7442215 KPGSNOOLENIURV-WOJGMQOQSA-N 362.338 0.848 30 40 FCEB Cc1cc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)n(C)n1 1889090711 PYLNPBDFRIMJHE-UHFFFAOYSA-N 373.501 0.601 30 40 FCEB N#Cc1ccc(N2C[C@H]3CCN(S(=O)(=O)N4CCOCC4)[C@H]3C2)nc1 1889211591 OOPPEQIBYIWNNT-CABCVRRESA-N 363.443 0.041 30 40 FCEB Cn1c([N+](=O)[O-])cnc1-c1nc(/C=N\N2CCS(=O)(=O)CC2)cs1 5386198 ZVWZZBJPBIOLCD-NSIKDUERSA-N 370.416 0.516 30 40 FCEB N#Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 12624628 SVFBRZFRLOZFJY-OAHLLOKOSA-N 361.423 0.277 30 40 FCEB CCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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CC(=O)ON=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=NOC(C)=O 408723159 ZQJHJCBEWIFNLF-UHFFFAOYSA-N 366.246 0.070 30 40 FCEB O=S1(=O)N=C(N(CCO)/N=C/c2cccc(O)c2O)c2ccccc21 1461826 CPOFPWDCILWTJP-LICLKQGHSA-N 361.379 0.875 30 40 FCEB COCCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1 19330232 IQFIUAUUHHIDND-UHFFFAOYSA-N 369.447 0.136 30 40 FCEB COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 4857450 QQTNCCSWGFWZHU-AWEZNQCLSA-N 368.441 0.751 30 40 FCEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)N2CCCC2)CC1 32908851 FBHHEVKMVZELRC-UHFFFAOYSA-N 365.415 0.929 30 40 FCEB C[C@@H]1CC(=O)[C@H]2[C@@]3(O)C(=O)c4cccc(O)c4[C@@H]4O[C@@]43[C@@H](O)C[C@]2(O)C1 36378599 FXOBIDROVMXPBW-YZDSJOOFSA-N 360.362 0.241 30 40 FCEB biogenic,in-vitro C=CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1ccccc1F 58182808 LXNHVXDUMGCSJN-UHFFFAOYSA-N 360.389 0.676 30 40 FCEB C=C(C)Cn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260174 DOGLITXZBPANGI-UHFFFAOYSA-N 360.418 0.058 30 40 FCEB 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C=CCOC[C@@H]1COB(c2ccc(B3OC[C@H](COCC=C)O3)cc2)O1 2362797548 CKWOORRCJVQZLL-HDICACEKSA-N 358.008 0.313 30 40 FCEB C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccn1 17206572 YYDUTROASVFJMN-UYRXBGFRSA-N 370.417 0.386 30 40 FCEB C#CCN1CCC[C@H]1C(=O)Nc1cnn(CC(=O)Nc2cccnc2)c1 72270393 LQRUZCYXTGAIBW-INIZCTEOSA-N 352.398 0.953 30 40 FCEB N#Cc1ccc(N2CCC[C@@H](N=c3cc[nH]c(-c4nn[nH]n4)n3)C2=O)cc1 1581871454 VLKGVGHPPLWFJQ-CYBMUJFWSA-N 361.369 0.558 30 40 FCEB