smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)CCNC(=O)c1cc2n(n1)CCCN(c1ccc(C#N)cn1)C2 65490149 UILRQCPWLKIQPS-UHFFFAOYSA-N 353.430 0.851 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)COc3cccc(C)c3)C[C@H]2C1=O 72473959 RCQJPJFTLZGPTI-HNAYVOBHSA-N 358.394 0.931 30 50 FCEA C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CC=C)C(=O)[C@@H]21 239105271 IDNKCKJFYXTYIW-LVARIGDDSA-N 352.390 0.623 30 50 FCEA Cn1cc(CCC/N=C(/O)N2CCC[C@@H](CNS(C)(=O)=O)C2)cn1 330449212 ZKFWWRULXRPEML-AWEZNQCLSA-N 357.480 0.528 30 50 FCEA Cc1ccc(C#N)c(N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)n1 248048152 AISWEGCCSDIPEH-SJORKVTESA-N 371.441 0.993 30 50 FCEA O=S(=O)(c1cccs1)N1CCC[C@@H]1/C(O)=N/CCn1ncnn1 329973919 XBGXVHSIXIONQT-SNVBAGLBSA-N 356.433 0.544 30 50 FCEA Cc1cc(C#N)cc(C)c1CC(=O)NCCCN1CCS(=O)(=O)CC1 2325762894 VNXVNZYQKFCRTE-UHFFFAOYSA-N 363.483 0.954 30 50 FCEA CN(C)S(=O)(=O)N[C@H]1CN(Cc2cc(C#N)n(C)c2)C[C@@H]1C1CC1 219607866 RRBRKCWHUDAOKU-CVEARBPZSA-N 351.476 0.503 30 50 FCEA CCc1nc(N2CCC[C@@](C)(NC(=O)c3cc(C#N)c[nH]3)C2)[nH]c(=N)n1 1875408392 VDYMTEXPEOLWPA-QGZVFWFLSA-N 354.418 0.835 30 50 FCEA COc1cc(/C=N/n2nnnc2N)cc(I)c1O 1229165 MXERPFCZLTVMII-UUILKARUSA-N 360.115 0.456 30 50 FCEA CCN(CC)[C@H]1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1 261729427 XWGOKYWQVKWLNP-INIZCTEOSA-N 373.567 0.650 30 50 FCEA C=CCn1cc(C(=O)N(Cc2nccn2C)[C@H]2CC23CCNCC3)nn1 952887486 PWAPEMVDKUOMPS-HNNXBMFYSA-N 355.446 0.982 30 50 FCEA C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CN1CCCN(C)CC1 82138851 LBXUAEHEJGANST-MRXNPFEDSA-N 369.469 0.759 30 50 FCEA Cc1cc(N2C[C@@H]3COCC[C@]3(C(=O)N3CCOCC3)C2)c(C#N)cn1 888101095 BIQKTSROPQJZJP-APWZRJJASA-N 356.426 0.963 30 50 FCEA CS(=O)(=O)NCCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 223944956 UCWDEFJQIGTRGB-HUUCEWRRSA-N 367.427 0.150 30 50 FCEA CN1C(=O)CC[C@H]1C(=O)N[C@H]1CN(c2ccc(C#N)nn2)CC(C)(C)C1 1875406318 BFOCCDJZIIPGAT-KGLIPLIRSA-N 356.430 0.690 30 50 FCEA CN(C)c1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CCN(CC(=O)O)CC2 72429725 OLSAZGIFYWLMJI-ZDUSSCGKSA-N 358.446 0.768 30 50 FCEA 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 238752085 HLVWYILWVYNUAJ-WQZBAFBKSA-N 364.438 0.376 30 50 FCEA biogenic N#Cc1cncc(N2CC3(CO[C@@H](CNC(=O)c4cnsc4)C3)C2)n1 1875408535 YNMFJCFILFKILU-CYBMUJFWSA-N 356.411 0.830 30 50 FCEA CN(Cc1cc[nH]n1)C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cc(C#N)c[nH]2)C1 2100477163 LHZYRTBDYDBZLP-JGGQBBKZSA-N 370.413 0.527 30 50 FCEA C=CCN1C[C@H]2CN(S(=O)(=O)N3CCCCCC3)C[C@@]2(C(=O)O)C1 248179859 XXGWDAHNRPYWDR-HOCLYGCPSA-N 357.476 0.612 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)NCCN2CCC[C@@H](C(N)=O)C2)cc1 952986646 HGBGBTURTWRMMZ-QGZVFWFLSA-N 357.454 0.736 30 50 FCEA CC(C)c1ccc(C#N)c(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529134046 XTOLDTVTKGDELI-DZGCQCFKSA-N 352.460 0.765 30 50 FCEA C=CCOc1ccc(-c2nnn(CC(=O)N3CCCNC(=O)C3)n2)cc1 20351621 DCBCETFQKPBKLO-UHFFFAOYSA-N 356.386 0.253 30 50 FCEA Cc1ncc(S(C)(=O)=O)c(N2CCN(c3ncccc3C#N)CC2)n1 95373684 KHQORQWNGWGOEI-UHFFFAOYSA-N 358.427 0.782 30 50 FCEA CCc1nc(N2CCC[C@](C)(NC(=O)c3cc(C#N)c[nH]3)C2)[nH]c(=N)n1 1875408391 VDYMTEXPEOLWPA-KRWDZBQOSA-N 354.418 0.835 30 50 FCEA C#CCCC1(CCNC(=O)c2cc3n(n2)CCN(C)S3(=O)=O)N=N1 2325887447 SHIFMNAJWWLZBD-UHFFFAOYSA-N 350.404 0.213 30 50 FCEA COc1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1OC 13483046 ZLHNNFMCOMWKIB-UXYFDLPDSA-N 357.457 0.689 30 50 FCEA Cc1cc(C)c(C#N)c(N[C@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)n1 1875399252 UACOCKQBJDAJAF-ZDUSSCGKSA-N 354.414 0.658 30 50 FCEA CC1=CC(=O)C(=CN[C@@H](CCS(C)(=O)=O)c2nc(C)no2)C(=O)O1 2084185352 XTOKACMEUNJVKM-NSHDSACASA-N 355.372 0.357 30 50 FCEA COc1nccc(NCC[C@H]2CN(c3cnn(C)c(=O)c3)CCO2)c1C#N 77422750 STIDQIQGRORSNF-AWEZNQCLSA-N 370.413 0.763 30 50 FCEA Cn1nc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)ccc1=O 220001525 RLHGDPKRKNNKAS-GDBMZVCRSA-N 354.366 0.618 30 50 FCEA N#Cc1cccnc1N1CCc2nc(N)nc(NCCC(N)=O)c2CC1 72479486 NTMYIPGJDQTUFI-UHFFFAOYSA-N 352.402 0.218 30 50 FCEA 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 252428047 OQPHQSHULHNIFS-KNQCUUKESA-N 355.184 0.557 30 50 FCEA CO[C@@H]1COC[C@H]1n1cc(C/N=C(/O)N2C[C@@H]3CCCN3C[C@H]2C)nn1 329732231 IQXQPDYIBRZALO-SLBVQIDZSA-N 364.450 0.447 30 50 FCEA Cc1cc(/C(O)=N/C2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cnn1 329898589 MGRLEBLONVFQMH-UHFFFAOYSA-N 364.431 0.676 30 50 FCEA CC1(C)CN(C(=O)[C@H]2CCCO2)CC2(CN(c3cncc(C#N)n3)C2)O1 1875408350 UBGGBFADLFTRBD-CQSZACIVSA-N 357.414 0.723 30 50 FCEA CN(C[C@@H]1CN(/C(O)=N/Cc2ccco2)CCO1)c1nccn(C)c1=O 328625658 DKBCTXDCCZXCOB-CQSZACIVSA-N 361.402 0.625 30 50 FCEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1C1CCNCC1 426635475 NGOYBZYKUOTYSC-UHFFFAOYSA-N 351.476 0.882 30 50 FCEA CC(C)(C(=O)N1C[C@@H]2CN(c3cnc(C#N)cn3)C[C@@H]2C1)n1cccn1 1875405830 PFAQBQZRCVPVFS-OKILXGFUSA-N 351.414 0.875 30 50 FCEA C[C@H]1CN(S(=O)(=O)c2cccnc2C#N)CC[C@@H]1N1CCN(C)CC1 408375379 OLRIMFBQNAYGQB-HOCLYGCPSA-N 363.487 0.600 30 50 FCEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN(CCn3cncn3)CC2)c1 952979345 XTEXCMMKYKZPNV-UHFFFAOYSA-N 367.453 0.859 30 50 FCEA C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1 333120012 UUUZWJXTIKXUAS-WISYIIOYSA-N 370.393 0.858 30 50 FCEA N#Cc1cnc2ccccc2c1N1CCN([C@]2(C(N)=O)CCOC2)CC1 886081955 LDGBGRBBLRBIQS-LJQANCHMSA-N 351.410 0.873 30 50 FCEA Cc1ccc(C#N)c(N2C[C@H]3COCC[C@@]3(C(=O)N3CCOCC3)C2)n1 888101121 GNOZGAMDSZNVCX-QFBILLFUSA-N 356.426 0.963 30 50 FCEA C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc(N)ccc3N3CCOC[C@H]32)C1=O 409414285 RZJVWHCEFUMBQI-KSSFIOAISA-N 356.382 0.281 30 50 FCEA C=CCN1C[C@H](C(=O)NCC2CCN(Cc3ccnn3C)CC2)CC1=O 952961088 JBYTWCZEYUPQSD-MRXNPFEDSA-N 359.474 0.783 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(c3nnnn3-c3ccccc3)C[C@@H]2C1=O 222125659 PCFXDVCJEBMDKF-DYVFJYSZSA-N 354.370 0.198 30 50 FCEA C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1 952961145 OYHWPWHASYEBIV-CQSZACIVSA-N 371.480 0.834 30 50 FCEA C[C@@]1(O)CCOC2(CCN(Cc3cc(C#CCO)cs3)CC2)[C@H]1O 1704306713 YAXCIUMDHPUIIQ-DLBZAZTESA-N 351.468 0.959 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(c1cncc(C(N)=O)n1)CCN2C 92002454 DKVMULVNTNNMMB-SFHVURJKSA-N 358.446 0.265 30 50 FCEA COCCc1nc(CNC(=O)N2CCN(c3ncccc3C#N)CC2)no1 534638487 TWMNFNYCHRBLLA-UHFFFAOYSA-N 371.401 0.557 30 50 FCEA N#Cc1nccnc1N1CC[C@]2(C1)Cn1c(nnc1Cn1cccn1)CO2 1772712025 KFNKBLJMHDECPQ-KRWDZBQOSA-N 363.385 0.364 30 50 FCEA N#Cc1cncc(N2CC3(CO[C@H](CNC(=O)c4cnsc4)C3)C2)n1 1875408536 YNMFJCFILFKILU-ZDUSSCGKSA-N 356.411 0.830 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1=O 216929496 MXQHVRZTFJMPRZ-KUHUBIRLSA-N 356.378 0.793 30 50 FCEA CC1(C)OB(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)OC1(C)C 1857785853 WCGQFSHEMOILQL-AWEZNQCLSA-N 370.214 0.747 30 50 FCEA CC(C)(O)C#Cc1cccc(C(=O)N2CCn3c(C(N)=O)cnc3C2)c1 65534971 HKPVENQOTDMYMC-UHFFFAOYSA-N 352.394 0.760 30 50 FCEA Cn1ccnc(NC[C@H]2CN(c3ncc(C#N)cc3Cl)CCO2)c1=O 328630200 JDQUYEVPDZZPLP-LBPRGKRZSA-N 360.805 1.018 30 50 FCEA Cc1c[nH]c(C#N)nc1=NCCC(=O)N1CCN(c2ccccn2)CC1 2325780555 UFUBLCQFQNUSSF-UHFFFAOYSA-N 351.414 0.624 30 50 FCEA CN1CCOC[C@H]1/C(O)=N/CCNS(=O)(=O)c1cccc(Cl)c1 328957778 PLBUQSMIBDNCOL-ZDUSSCGKSA-N 361.851 0.905 30 50 FCEA CN(C[C@@H]1CN(/C(O)=N/C[C@@H]2CCCO2)CCO1)c1nccn(C)c1=O 328628648 HKUOUHFOILWFTB-UONOGXRCSA-N 365.434 0.010 30 50 FCEA N#Cc1ncccc1S(=O)(=O)N1CCCC[C@@H]1CN1CCOCC1 365427190 XMNPVIMDMLNMKJ-CQSZACIVSA-N 350.444 0.829 30 50 FCEA C=CCC(=O)N1CCCN(C(=O)CS[C@@H]2CCS(=O)(=O)C2)C[C@@H]1C 2325878427 OVUVWKLYBSQOEG-UONOGXRCSA-N 374.528 0.932 30 50 FCEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](c2nccn2CC(N)=O)C1 95518941 QHLOHQGQDNNYOG-LBPRGKRZSA-N 368.397 0.669 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)c3cnc(C4CC4)nc3)C[C@H]2C1=O 72433156 VLPPYOZQXKXIQA-SCLBCKFNSA-N 356.382 0.525 30 50 FCEA CN1CCCN(C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2CO)CC1 91289493 MGQJTHMNWVHJPH-RTBURBONSA-N 356.470 0.876 30 50 FCEA Cn1cc(N2CC[C@H](/N=C(/O)C(C)(C)S(=O)(=O)C3CC3)C2=O)cn1 328806891 LFSAZCJZENTCBR-LBPRGKRZSA-N 354.432 0.838 30 50 FCEA C[C@@H]1C[C@H](C(=O)N[C@@]2(C)CCCN(C(=O)Cn3cc(C#N)cn3)C2)CO1 1875408072 NRRVPDOAUOKOOB-XUWXXGDYSA-N 359.430 0.677 30 50 FCEA C=CCNC(=O)c1cccc(S(=O)(=O)NCCN2CCCOC2=O)c1 95352375 IDANSSZIWBKYGF-UHFFFAOYSA-N 367.427 0.723 30 50 FCEA C#CCCC1(CCC(=O)N2CCN(c3cnn(C)c3)S2(=O)=O)N=N1 2325901000 PVFJGJLPDGBUPS-UHFFFAOYSA-N 350.404 0.669 30 50 FCEA CN1CCN(/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)C[C@@H]1c1nccn1C 329241380 RPWBLRSUZYXKMU-ZNMIVQPWSA-N 373.461 0.886 30 50 FCEA N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@H](C(=O)NCCc3ccncc3)C[C@H]2O)c1 1875245889 CFCDSDAORVEFBC-ZMSDIMECSA-N 367.409 0.510 30 50 FCEA N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)C(F)(F)F)CC1 157899097 PMXYHFMGOGIZID-CYBMUJFWSA-N 363.361 0.788 30 50 FCEA Cc1cccc(S(=O)(=O)CCCN(CC#N)S(=O)(=O)N(C)C)c1 225826932 KYQZPGHSYYIQGO-UHFFFAOYSA-N 359.473 0.791 30 50 FCEA C[C@H]1CN(/C(O)=N/C2CCN(CCN(C)C)CC2)C[C@@H](C)S1(=O)=O 329790030 CNPNKMFVTNCTNX-OKILXGFUSA-N 360.524 0.434 30 50 FCEA N#Cc1nccc(N2C[C@H](NC(=O)C3(O)CC3)CC3(CCOCC3)C2)n1 1875408217 QXHLWRONUSODKO-CYBMUJFWSA-N 357.414 0.365 30 50 FCEA CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cccc(C#N)c3)nn2)CN1 67804295 WHRZFPZITUYJFI-CVEARBPZSA-N 367.413 0.071 30 50 FCEA N#Cc1cccc(N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)n1 247694074 YFZDLMWFFHMWLR-CVEARBPZSA-N 357.414 0.685 30 50 FCEA C=C(C)COc1ccc(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1 65375158 SYYHQXJSPQODPI-MRXNPFEDSA-N 357.410 0.767 30 50 FCEA C=CCN1C[C@@H](C(=O)NC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)CC1=O 820474814 JCPBPXBUFOWDSK-UABBMWSGSA-N 370.457 0.872 30 50 FCEA N#Cc1c[nH]c(C(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)c1 299760611 INFMSUMEVWHZFI-UHFFFAOYSA-N 350.444 0.658 30 50 FCEA C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccncc1 4600578 IBGJUCPTYLIQJP-XSFVSMFZSA-N 369.429 0.991 30 50 FCEA N#Cc1cccnc1N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1 67842988 CJYDHZLEFIZPCX-JKSUJKDBSA-N 357.414 0.685 30 50 FCEA N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCCN(C(N)=O)C2)CC1=O 82092859 OMQNQIPVPHVBCX-AWEZNQCLSA-N 355.398 0.524 30 50 FCEA C=C(C)CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 274713420 BHPZRSGZWFMEEJ-UHFFFAOYSA-N 374.484 0.907 30 50 FCEA CN(C)c1nccc(N2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccn(C)n2)n1 328656516 ZJMPWVVTWZFHLO-RYUDHWBXSA-N 362.413 1.219 30 50 FCEA CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1 2298837 HKGPLFRJRCFDFF-OVCLIPMQSA-N 352.372 0.083 30 50 FCEA Cn1c(NC[C@H]2CCN(Cc3ccccc3)C2)c(C#N)c(=O)n(C)c1=O 192952735 MQQDMMZSUNXFDM-OAHLLOKOSA-N 353.426 0.890 30 50 FCEA CN(CC(C)(C)CN1CCOCC1)S(=O)(=O)c1cccnc1C#N 277259452 WNCIJKCJEJWUGA-UHFFFAOYSA-N 352.460 0.932 30 50 FCEA COCCn1cc(C[C@H]2N=C(O)N(Cc3ccc(F)cc3C#N)C2=O)nn1 328610331 HHYZQBYGIIIPJG-OAHLLOKOSA-N 372.360 0.803 30 50 FCEA CC(C)(C)c1cc(/C=N/Nc2nn[nH]n2)c(O)c(/C=N/Nc2nn[nH]n2)c1 225439742 ATXYGHVTOGSZJM-MBGCCUORSA-N 370.381 0.608 30 50 FCEA C=CCN(C(=O)c1cc2n(n1)CCN(C)C2)[C@@]1(C)CCS(=O)(=O)C1 65493154 YMUJECXYIDFPSW-INIZCTEOSA-N 352.460 0.534 30 50 FCEA Cc1cc(C)c(C#N)c(N2CCC[C@@H](n3cc(C(=O)NCCO)nn3)C2)n1 67714540 WKDAUSFMEFYWNW-CQSZACIVSA-N 369.429 0.725 30 50 FCEA CN(C[C@@H]1CN(/C(O)=N/Cc2ccoc2)CCO1)c1nccn(C)c1=O 328624227 CHBQWOFQKAOKNH-CQSZACIVSA-N 361.402 0.625 30 50 FCEA CNC(=O)C[C@@H]1CN(C(=O)c2ccc(N3CCCC3)c(C#N)c2)C[C@H]1O 1875403856 HOQFKFJDZWCIFR-NVXWUHKLSA-N 356.426 0.727 30 50 FCEA Cc1c(C#N)c2ccccc2n1CC(=O)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1 65394874 STILFJWLJFTWFQ-WBMJQRKESA-N 365.393 0.037 30 50 FCEA N#Cc1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=N 788693 OEDNCFLJTLXNEC-UHFFFAOYSA-N 364.409 0.723 30 50 FCEA C=C(C)COc1ccccc1C(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 55182912 SGPAOZPIKUOTBK-LSDHHAIUSA-N 350.440 0.853 30 50 FCEA CC1(C)OB(c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)OC1(C)C 1857785854 WCGQFSHEMOILQL-CQSZACIVSA-N 370.214 0.747 30 50 FCEA C#CCN(Cc1cccnc1)C(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1 2325744776 WXAHEIJDQQNQBV-INIZCTEOSA-N 356.407 0.774 30 50 FCEA C=CCC(=O)N1CCN(C(=O)c2cncc3c(O)nccc23)C[C@@H](O)C1 2325878590 VHSWQVMFTNWGKK-LBPRGKRZSA-N 356.382 0.557 30 50 FCEA C#CCCC1(CCC(=O)N[C@H]2CCN(Cc3cn(C)nc3C(N)=O)C2)N=N1 2325894640 FIFJAYBCGVONAA-AWEZNQCLSA-N 371.445 0.565 30 50 FCEA CN(C)Cc1nnc([C@H]2C[C@@H](NS(=O)(=O)c3cccc(C#N)c3)C2)n1C 243932718 BYJHSHHOSMSWBH-OKILXGFUSA-N 374.470 0.973 30 50 FCEA C[C@H](O)[C@H]1CCN(C(O)=Nc2ccnc(C(=O)N3CCN(C)CC3)c2)C1 329826441 IMIYBKPBDARUDY-KBPBESRZSA-N 361.446 0.717 30 50 FCEA COc1ccc(CN2C[C@H](N(C)Cc3nnc(C)o3)[C@H](O)C2)cc1C#N 328643565 RKPSGWKUDZQBBA-JKSUJKDBSA-N 357.414 0.935 30 50 FCEA COc1ccc(S(=O)(=O)CCC(=O)ON2C(=O)CCC2=O)cc1OC 334160790 MLPDLUWTRIKXBE-UHFFFAOYSA-N 371.367 0.475 30 50 FCEA COc1cc(N=C(O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)ccn1 329238487 LFGDVIYDDPFHEF-IUODEOHRSA-N 355.416 0.962 30 50 FCEA C=CCN1CC[C@]2(CCC1=O)CN(c1ncccc1C(N)=O)CCN2C 108414162 SNPXAQVNAUNPQM-LJQANCHMSA-N 357.458 0.870 30 50 FCEA N#Cc1ccc(S(=O)(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)cc1F 292167440 DIALBTMUFCNYDX-AWEZNQCLSA-N 352.347 0.060 30 50 FCEA Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@]2(CCCN(CCO)C2=O)C1 91725160 HEDHOHSUACRKSS-GOSISDBHSA-N 358.398 0.414 30 50 FCEA C=CCN1CC[C@]2(CCC1=O)CN(S(=O)(=O)N1CCCC1)CCN2C 107423616 CRCGEUSWBZYCOW-QGZVFWFLSA-N 370.519 0.512 30 50 FCEA COCc1ccc(NC(=O)N[C@H]2CS(=O)(=O)C[C@H]2OC)cc1C#N 888100551 WTNXVYPQTDYGRR-UONOGXRCSA-N 353.400 0.638 30 50 FCEA C#CCCC1(CCC(=O)NCc2nccnc2N2CCN(C)C(=O)C2)N=N1 2325899944 FTRSRIUXPWPAMA-UHFFFAOYSA-N 369.429 0.727 30 50 FCEA CC1(C)CN(C(=O)[C@@H]2CCCO2)CC2(CN(c3cncc(C#N)n3)C2)O1 1875408349 UBGGBFADLFTRBD-AWEZNQCLSA-N 357.414 0.723 30 50 FCEA COc1nc2ccn(Cc3nc(N)nc(N(C)C)n3)c(=O)c2cc1C#N 67725315 GTELYNRKHFGAMO-UHFFFAOYSA-N 352.358 0.158 30 50 FCEA N#Cc1c[nH]c(N2C[C@@H]3COC[C@H](C2)N(C(=O)c2ccco2)C3)nc1=N 1772703676 PLZGJBKSEAVOBE-AAEUAGOBSA-N 354.370 0.331 30 50 FCEA CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 2136463 HTIYSOQFCHGFLC-UHFFFAOYSA-N 357.461 0.508 30 50 FCEA C=CCNc1nc(C)nc2c1CCN(C(=O)Cc1nnc(N)s1)CC2 72480354 XYMYUMHMHARYNQ-UHFFFAOYSA-N 359.459 0.987 30 50 FCEA CCN(Cc1nnc(C)o1)[C@H]1CN(c2nnc(C)c(C)c2C#N)C[C@H]1O 328652358 WJWJPTBBUPTFGZ-LSDHHAIUSA-N 357.418 0.728 30 50 FCEA OCCC#Cc1ccc(CN2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)cc1 11843529 ZBAZHBLFJKSAAM-NHCUHLMSSA-N 358.482 0.812 30 50 FCEA CC(C)Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C 4135791 YXQXYJOVYWARRL-CNHKJKLMSA-N 372.385 0.937 30 50 FCEA CCCn1c(N/N=C\c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 71782637 XGFNZEYFFFKYRS-ZDLGFXPLSA-N 356.386 0.995 30 50 FCEA N#Cc1cccc(CN2CCN(C(=O)[C@@H]3CCCN(C(N)=O)C3)CC2)c1 91858143 VHCCLQDZAWOVBX-QGZVFWFLSA-N 355.442 0.993 30 50 FCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1cccc(OC)c1O 4685912 DZDHICBGNMTNNV-GIJQJNRQSA-N 351.359 0.621 30 50 FCEA C#CCNc1nc(NCc2nccn2C)nc(NCc2nccn2C)n1 288059792 UWPFYULBUZAESZ-UHFFFAOYSA-N 352.406 0.608 30 50 FCEA C=CC[C@@]1(CO)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)C1 92062302 RPXGYBTVRMXTBU-LJQANCHMSA-N 359.474 0.776 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(c1ncccc1C(N)=O)CCN2C 96165051 SNPXAQVNAUNPQM-IBGZPJMESA-N 357.458 0.870 30 50 FCEA C#C[C@@H](CO)NC(=O)CN1C(=O)COc2cc(Br)ccc21 854766171 VPKGYNVSLWNMRO-JTQLQIEISA-N 353.172 0.285 30 50 FCEA Cc1nc(C(=O)N2CCN(CC#N)CC2)nc(N2CC[C@@H](N(C)C)C2)c1C 1875400635 HBUDIRJLWXGHJD-MRXNPFEDSA-N 371.489 0.515 30 50 FCEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1C(N)=O 4705018 MBJWTCJXDUEKPQ-UHFFFAOYSA-N 359.411 0.841 30 50 FCEA CN(C[C@@H]1CN(/C(O)=N/C[C@H]2CCCO2)CCO1)c1nccn(C)c1=O 328628649 HKUOUHFOILWFTB-ZIAGYGMSSA-N 365.434 0.010 30 50 FCEA CC[C@H](/N=C(/O)N1CCS(=O)(=O)CC[C@H]1C)C(=O)N1CCOCC1 330282263 AMVRWZVXSYUFMJ-OLZOCXBDSA-N 361.464 0.047 30 50 FCEA CN(C)C[C@@H]1OCCN(C(=O)c2ccc(C#N)nc2)[C@H]1c1cnn(C)c1 1857724013 HPSUTRKTNFRDEP-IRXDYDNUSA-N 354.414 0.831 30 50 FCEA COC(=O)[C@@]1(C(=N/O)/C(=N\O)[C@]2(C(=O)OC)CCCC2=O)CCCC1=O 18054230 CZZWHXMPZMJNCG-BGHCIBGPSA-N 368.342 0.472 30 50 FCEA C#CCN(CC#C)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1Cl 175733948 MDCCMFNEQKDLCM-UHFFFAOYSA-N 368.842 0.973 30 50 FCEA Cc1c(C(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)c[nH]c(=O)c1C#N 91845721 WZXOWBYBJLFDCU-AWEZNQCLSA-N 358.398 0.566 30 50 FCEA CN1CC(=O)OB(c2cc3cc(Br)ccc3o2)OC(=O)C1 169794857 RFGTVVHULRLEQM-UHFFFAOYSA-N 351.949 0.922 30 50 FCEA CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS 4501364 KAJBSGLXSREIHP-UHFFFAOYSA-N 356.487 0.802 30 50 FCEA in-vitro CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cccc(C#CC(C)(C)O)c1 67885384 LDLQOAOIPBQMAX-IRXDYDNUSA-N 357.454 0.875 30 50 FCEA COCCN1CCN(Cc2cc(C#N)c(C)[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 91943076 HBXIUQIRZWLYAF-CVEARBPZSA-N 352.460 0.124 30 50 FCEA C=CCNC(=O)c1cccc(S(=O)(=O)N[C@@H](CC)C(=O)N(C)C)c1 95498007 ZVXLJQPEBWCFHO-AWEZNQCLSA-N 353.444 0.748 30 50 FCEA Cc1cc2[nH]cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c(=O)n2n1 102854847 KQQRJROGDLLGPW-UHFFFAOYSA-N 363.381 0.560 30 50 FCEA C=CCN1C[C@@H](C(=O)N2CCCN(c3nccnc3C#N)CC2)CC1=O 1772805390 MWTURLJVCACZEN-AWEZNQCLSA-N 354.414 0.421 30 50 FCEA CC1(C)OC(=O)N(CC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1=O 95530695 URXXFTSGDYVEFT-UHFFFAOYSA-N 356.382 0.964 30 50 FCEA 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 101159323 VUMZHZYKXUYIHM-HGIXORENSA-N 368.470 0.185 30 50 FCEA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(C)(=O)=O 101135634 MGVLXQKJPFBBTF-HCDMYHGNSA-N 360.384 0.178 30 50 FCEA NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 6975157 JNMIDMIEOOIRTB-UHFFFAOYSA-N 363.355 0.809 30 50 FCEA N#CC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccccc2)CCOCC1 91831006 IHTISYYBBQHCFH-CVEARBPZSA-N 356.426 0.376 30 50 FCEA NC(=S)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCC1 254475208 LSPGHHYKULFKOI-UHFFFAOYSA-N 355.445 0.010 30 50 FCEA Cc1ccc(C(=O)N[C@H]2CC(=O)N(CCN3CCOCC3)C2)cc1C#N 374244419 MSISIESDYLVXBZ-KRWDZBQOSA-N 356.426 0.530 30 50 FCEA N#Cc1ccccc1CN1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1 91616846 YXXUIVGTMYEZGR-HNNXBMFYSA-N 355.398 0.191 30 50 FCEA Cn1nc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)ccc1=O 1565512730 RLHGDPKRKNNKAS-HOCLYGCPSA-N 354.366 0.618 30 50 FCEA CN(C)CCO[C@H]1CCOC[C@H]1NS(=O)(=O)c1ccccc1C#N 220109496 LLHBKCNQKXASOS-CABCVRRESA-N 353.444 0.572 30 50 FCEA COCCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 4786274 PWKIPYFURCZVIR-VCHYOVAHSA-N 372.385 0.524 30 50 FCEA O=S(=O)([C@H]1CCCN(/C(O)=N/Cc2nccs2)C1)N1CCOCC1 329258803 AAGFRUQGEYWYIL-LBPRGKRZSA-N 374.488 0.684 30 50 FCEA COCc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2OC)cc1C#N 888100550 WTNXVYPQTDYGRR-KGLIPLIRSA-N 353.400 0.638 30 50 FCEA Cn1nc(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)ccc1=O 1615722070 RLZCKEGSOFMWSD-HOTGVXAUSA-N 354.366 0.618 30 50 FCEA COc1cc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)cc(F)c1C#N 1875402997 OMFPJRUQDGYFQQ-DIFFPNOSSA-N 351.378 0.517 30 50 FCEA C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc(=O)n(C)n1 85532745 OPSASSSPDIKFCE-GFCCVEGCSA-N 351.366 0.529 30 50 FCEA Cn1cc(C[C@H](O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 489181293 IBZZHYPVRNMTEL-SJORKVTESA-N 367.409 0.112 30 50 FCEA O=C(ON1C(=O)CCC1=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 2294755 LZNYDJDSWANAND-LBPRGKRZSA-N 360.322 0.921 30 50 FCEA in-vitro CC(C)C(=O)N1CCn2nc(CNC(=O)C3(C#N)CCOCC3)cc2C1 299771873 XCLLOAWZPJMBCT-UHFFFAOYSA-N 359.430 0.818 30 50 FCEA C=C(C)Cn1c(=O)c2c(nc3n(CC(=O)OCC)c(C)c(C)n23)n(C)c1=O 8725097 YVDBIOOAGWULTB-UHFFFAOYSA-N 373.413 0.905 30 50 FCEA CN1C(=O)/C(=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 5007336 GNGMJEDSNQEEOW-NGPRFVETSA-N 352.441 0.018 30 50 FCEA COc1nc2ccn(CCNc3nc(C)cc(=O)[nH]3)c(=O)c2cc1C#N 67934612 YDQXPQQZCCBKHU-UHFFFAOYSA-N 352.354 0.781 30 50 FCEA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C1 1875372145 XUUPLTDTWZMGRO-GJZGRUSLSA-N 368.441 0.810 30 50 FCEA C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 6703446 XIHKAKGQBNKPFE-UHFFFAOYSA-N 354.428 0.697 30 50 FCEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(N)=O 8783683 ZKAILKXNEDKFFA-UHFFFAOYSA-N 361.427 0.980 30 50 FCEA C=CCS(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]cn2)C1 72430235 PSBKMUVPVAQYTK-DZGCQCFKSA-N 352.460 0.781 30 50 FCEA CCOC(=O)c1ccc(NN=C(C(=O)N2CCOCC2)C(N)=S)cc1 254904811 FZSPPBYJTKPEDY-UHFFFAOYSA-N 364.427 0.776 30 50 FCEA C=CCC(=O)N1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)[C@@H](C(C)C)C1 2325878221 IGRQLGIVIAVOOW-CQSZACIVSA-N 372.429 0.343 30 50 FCEA OC[C@H](O)[C@@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 102311701 BZVNQJMWJJOFFB-FZLBHLIOSA-N 358.398 0.627 30 50 FCEA Cn1ccc(=O)n(CCC/N=C(/O)c2cnn(-c3ccc(F)cc3)n2)c1=O 328594487 NURVSGWDRDWNDF-UHFFFAOYSA-N 372.360 0.662 30 50 FCEA COC(=O)c1cc(C#N)c(N2CCn3nc(CNC(C)=O)cc3C2)nc1C 426530558 UPPRODRZDVHOOO-UHFFFAOYSA-N 368.397 0.901 30 50 FCEA CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1 100424484 GABJJNLDXKNMBV-UHFFFAOYSA-N 359.426 0.933 30 50 FCEA CC[C@H](C)NS(=O)(=O)c1cccc(NC(=O)NCC(=O)NCC#N)c1 477937108 IUVQSBPSISXUIL-NSHDSACASA-N 367.431 0.525 30 50 FCEA N#Cc1ccc(N2CCCn3nc(CCC(=O)NCCO)cc3C2)nc1 82121764 JAMVTTQNVLLSTL-UHFFFAOYSA-N 354.414 0.601 30 50 FCEA Cc1cc(N2CCC[C@@H](NS(=O)(=O)c3ccc(C#N)nc3)C2=O)n(C)n1 328610430 HVLXVUIOTVUBQT-CQSZACIVSA-N 374.426 0.469 30 50 FCEA COc1cc(N=C(O)N[C@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)ccn1 329238489 LFGDVIYDDPFHEF-WFASDCNBSA-N 355.416 0.962 30 50 FCEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1 952984854 XSIZFYYHXAMCIO-UHFFFAOYSA-N 364.467 0.963 30 50 FCEA N#Cc1cccc(NC(=O)CNCCc2ccc(S(N)(=O)=O)cc2)c1 243289669 LCONNHPFRJSNKD-UHFFFAOYSA-N 358.423 0.976 30 50 FCEA COc1ccc([C@H]2[C@@H](C#N)[C@@](O)(c3ccccc3)NC(=O)[C@H]2C(N)=O)cc1 239297090 DSWJQHRZDJVBDE-YZLZLFLDSA-N 365.389 0.995 30 50 FCEA CN1CCO[C@H](/C(O)=N/CCC(=O)N2CCN(c3ccccn3)CC2)C1 329745720 RKHHRMNYWFZIDF-HNNXBMFYSA-N 361.446 0.407 30 50 FCEA O=S(=O)(N1CCCC1)N1CCN(Cc2cc(C#CCO)cs2)CC1 828644650 RKXXNBICGKQXKP-UHFFFAOYSA-N 369.512 0.550 30 50 FCEA C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=N 100678675 LHSDHXKVQLRKQI-UHFFFAOYSA-N 353.382 0.691 30 50 FCEA CCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO 101012003 GHEUHVCGMHDLDT-XWTMOSNGSA-N 350.520 0.639 30 50 FCEA C#CCCC1(CCNC(=O)c2cnn(-c3cncc4nnnn34)c2)N=N1 2325887322 GJCPGCTVGZGYJF-UHFFFAOYSA-N 350.346 0.400 30 50 FCEA CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc1 5921137 XSHBIOHGECLPBE-VCHYOVAHSA-N 372.385 0.260 30 50 FCEA Cc1ccc(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1C#N 374244420 MSISIESDYLVXBZ-QGZVFWFLSA-N 356.426 0.530 30 50 FCEA CCN1C[C@@H](C(=O)N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)CC1=O 1772707436 TZIDKQJBQHTEQF-AWEZNQCLSA-N 357.414 0.429 30 50 FCEA N#Cc1ccc(N2CCCN(C(=O)[C@@H](N)CN3CCCC3=O)CC2)c(F)c1 2325814056 MYFCPRDMJMLZCX-INIZCTEOSA-N 373.432 0.686 30 50 FCEA COc1ccc([C@@H]2[C@H](C(N)=O)C(=O)N[C@@](O)(c3ccccc3)[C@H]2C#N)cc1 239297089 DSWJQHRZDJVBDE-MIALQEHNSA-N 365.389 0.995 30 50 FCEA CCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cc(C#N)c(=O)[nH]c2C)C1 218859733 UEEAAHXGQVNABH-UMSPYCQHSA-N 356.386 0.335 30 50 FCEA Cc1cnn(C)c1S(=O)(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O 285751152 VOKBLQILBCAEDY-HNNXBMFYSA-N 373.438 0.680 30 50 FCEA N#Cc1ccccc1OCC(=O)N1CCN([C@@H]2CCCCNC2=O)CC1 374154897 BCCYTQBBIUZTNV-MRXNPFEDSA-N 356.426 0.750 30 50 FCEA C#CCCC1(CCNC(=O)c2cnc(N3CCO[C@@H](CN)C3)cn2)N=N1 2325900860 MERGRTCTCGRSQR-ZDUSSCGKSA-N 357.418 0.336 30 50 FCEA O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 64857732 ZWIBGKZDAWNIFC-UHFFFAOYSA-N 368.342 0.541 30 50 FCEA biogenic,in-vitro C#Cc1ccc(CN2CC[C@@H](CNC(=O)N3CCOCC3)[C@H](O)C2)cc1 72410931 OHUPAEJOBFKMJS-RBUKOAKNSA-N 357.454 0.893 30 50 FCEA Cc1cnn(C)c1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 285751157 VOKBLQILBCAEDY-OAHLLOKOSA-N 373.438 0.680 30 50 FCEA CN(C)[C@@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1cncn1C 280761136 LMXZTFJRMMJLBB-QGZVFWFLSA-N 353.430 0.638 30 50 FCEA C=CCN1C[C@H](C(=O)N2CCCN(C(=O)c3ncoc3C)CC2)CC1=O 1772705504 LLUJARNGPHNXNA-CQSZACIVSA-N 360.414 0.692 30 50 FCEA Cc1ccc(S(=O)(=O)O[C@H]2C(=O)O[C@H]3[C@@H]4OC(C)(C)O[C@@H]4O[C@@H]23)cc1 25667124 MBNVGKDKTPMSDJ-NTASLKFISA-N 370.379 0.871 30 50 FCEA CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@](C)(O)COC)nc21 96168465 PFMPOBVAYMTUOX-SFHVURJKSA-N 358.398 0.107 30 50 FCEA in-vitro CC(O)=C1C=CC(=NC(=O)CNC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 334158975 OHGIMKVJJHDYPF-CYBMUJFWSA-N 353.400 0.398 30 50 FCEA CN(Cc1cc(C#N)ccc1F)C(=O)CN1CCC[C@@]2(C1)NC(=O)NC2=O 170618058 CSSBLLOYPCKEKT-SFHVURJKSA-N 373.388 0.330 30 50 FCEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)Cc1cccc(OCC#N)c1)C2 952851888 YINMJYGJLCXPFB-BEFAXECRSA-N 357.410 0.743 30 50 FCEA CN1C(=O)C[C@@H](C(=O)O)C12CCN(Cc1ccc(C#CCO)s1)CC2 95385450 HJSGPDSONYHLSZ-HNNXBMFYSA-N 362.451 0.989 30 50 FCEA Cc1cc(N2CCC[C@@H](NS(=O)(=O)CC3(C#N)CC3)C2=O)n(C)n1 183946632 CKNHIMLPRIFPDY-GFCCVEGCSA-N 351.432 0.447 30 50 FCEA CS(=O)(=O)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1ccc(C#N)cc1)C2 222441012 RFESIVIVWIKOOP-INIZCTEOSA-N 374.422 0.489 30 50 FCEA C=CCN1C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1=O 243263292 KUIJAVADMBUVFS-CYBMUJFWSA-N 351.428 0.027 30 50 FCEA Cc1ccc2c(c1)C(=O)N(CCCC(=O)N[C@@H]1CCCN(O)C1=O)C2=O 1875266966 KALHQBVJSDOUGD-CQSZACIVSA-N 359.382 0.868 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)NCCc3ccccc3)C[C@H]2C1=O 72457115 HXLUDFMDTADOJX-HNAYVOBHSA-N 357.410 0.970 30 50 FCEA CC(=O)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1 253470732 BQKIXSHAYSTDTO-CQSZACIVSA-N 350.327 0.888 30 50 FCEA CN(CCO)Cc1nnc(C2CCN(c3cccc(C#N)n3)CC2)n1C 77565019 RYJSSSMOJINZKQ-UHFFFAOYSA-N 355.446 0.890 30 50 FCEA CCn1ccnc(N2CCC(NC(=O)c3cc(C#N)cn3C)CC2)c1=O 328629457 IGESWSGUPZTULE-UHFFFAOYSA-N 354.414 0.872 30 50 FCEA OCCC#Cc1ccc(CN2CC[C@H](N3CCC(O)CC3)[C@@H](O)C2)cc1 1565506567 ZBAZHBLFJKSAAM-SFTDATJTSA-N 358.482 0.812 30 50 FCEA N#C[C@H]1CCCN1C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CNC(=O)C(F)(F)F 2325898509 HXJPMZQNGASHHC-WGBDABJCSA-N 372.347 0.559 30 50 FCEA COCCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 4855239 ZLXIQBVFSDZODG-KEBDBYFISA-N 372.385 0.611 30 50 FCEA C#CCCC1(CCC(=O)NC[C@H]2C[C@H](c3nnc(O)n3C)C[C@H]2O)N=N1 1875369085 YWBUHJXLWONCSG-YNEHKIRRSA-N 360.418 0.847 30 50 FCEA Cn1cc(C#N)cc1C(=O)N1CC[C@](O)(CN2CCOCC2)C(C)(C)C1 91575418 ASZOSMLWSSHCIE-IBGZPJMESA-N 360.458 0.832 30 50 FCEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cc2cnc[nH]c2=O)cc1 219100359 WPXGDROHFPROHT-HZPDHXFCSA-N 354.366 0.537 30 50 FCEA C[C@@H](C(=O)N1CCCN(C(=O)c2ccccc2C#N)CC1)n1cnnn1 1772706128 QMUVRZMGCOZSPO-ZDUSSCGKSA-N 353.386 0.480 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@@H]2CC(=O)NC2CC2)o1 72426223 YZKIIAMBEYUOCZ-AWEZNQCLSA-N 360.410 0.912 30 50 FCEA Cc1nsc(N2CCN(C(=O)CCS(=O)(=O)N(C)C)CC2)c1C#N 291852938 HYXUJWANGUZZPU-UHFFFAOYSA-N 371.488 0.253 30 50 FCEA CC(C)c1ccc(C#N)c(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1616078187 XTOLDTVTKGDELI-HIFRSBDPSA-N 352.460 0.765 30 50 FCEA N#Cc1nccnc1N1CCc2nc(C(=O)NCc3cccnc3)cn2CC1 2100477150 JYBHFENEYNKTBK-UHFFFAOYSA-N 374.408 0.932 30 50 FCEA COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCN1CCNCC1 19787797 NOSXAQVNVVVKEQ-QGZVFWFLSA-N 359.426 0.885 30 50 FCEA Cc1cc(C#N)ccc1C(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 178718168 XMIBYOXLIHOIGA-MRXNPFEDSA-N 356.426 0.530 30 50 FCEA Cc1ccc(C#N)c(N2C[C@H]3COCC[C@]3(C(=O)N3CCOCC3)C2)n1 888101120 GNOZGAMDSZNVCX-LPHOPBHVSA-N 356.426 0.963 30 50 FCEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1cccc([N+](=O)[O-])c1 8462852 CBWGDUQESSYDDK-INIZCTEOSA-N 374.397 0.784 30 50 FCEA 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 12661785 SDHTXBWLVGWJFT-XKCURVIJSA-N 364.438 0.376 30 50 FCEA biogenic,in-vitro C#CCCC1(CCC(=O)N2CCn3ncc(S(N)(=O)=O)c3C2)N=N1 2325894783 PSGLDUCFTATTDE-UHFFFAOYSA-N 350.404 0.228 30 50 FCEA C=CCN1C[C@@H](C(=O)NCC2CCN(Cc3ccnn3C)CC2)CC1=O 952961087 JBYTWCZEYUPQSD-INIZCTEOSA-N 359.474 0.783 30 50 FCEA Cc1c(CN2CCn3nc(CCC(=O)NCCO)cc3C2)cc(C#N)n1C 91440338 BNPXANZVFTUVLF-UHFFFAOYSA-N 370.457 0.459 30 50 FCEA CCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cc(C#N)c(=O)[nH]c2C)C1 218949082 UEEAAHXGQVNABH-KLPPZKSPSA-N 356.386 0.335 30 50 FCEA Cc1cc(N2CCC[C@H](NS(=O)(=O)c3ccc(C#N)nc3)C2=O)n(C)n1 328610428 HVLXVUIOTVUBQT-AWEZNQCLSA-N 374.426 0.469 30 50 FCEA C#CCNC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)[C@@H](C)O 426504406 CASHAAJGUGIFCV-QAPCUYQASA-N 372.469 0.449 30 50 FCEA COCc1nnc(NC(=O)CN2CCN(c3ncccc3C#N)CC2)s1 252485660 HBFWGTMXZCQZCV-UHFFFAOYSA-N 373.442 0.712 30 50 FCEA Cn1nccc1N1CCC[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1=O 328609022 BXTPIWQVBKGKOE-OAHLLOKOSA-N 373.438 0.907 30 50 FCEA COCCn1cc(C[C@@H]2N=C(O)N(Cc3ccc(F)cc3C#N)C2=O)nn1 328610325 HHYZQBYGIIIPJG-HNNXBMFYSA-N 372.360 0.803 30 50 FCEA CN(C[C@@H]1CN(C(O)=Nc2cccnc2)CCO1)c1nccn(C)c1=O 328636215 NYGYNZSPKKZHSI-CQSZACIVSA-N 358.402 0.558 30 50 FCEA C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C1 1875372147 XUUPLTDTWZMGRO-LSDHHAIUSA-N 368.441 0.810 30 50 FCEA CNC(=O)Cc1nc(-c2cc(C#N)c(O)nc2C)n(-c2cnn(C)c2)n1 2356162109 XYFUOJWEKPMNFQ-UHFFFAOYSA-N 352.358 0.237 30 50 FCEA N#Cc1ccc(N2CCN(C(=O)Cn3[nH]c4ccccc4c3=O)CC2)nc1 97514901 ZAEKKSKDSKMMFD-UHFFFAOYSA-N 362.393 0.945 30 50 FCEA N#CCCN(CCC#N)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] 281061877 YUUUZEFTIBCWDL-UHFFFAOYSA-N 365.371 0.529 30 50 FCEA CCn1cc(CN2CCOC[C@@H]2CC(=O)N2CCC(O)CC2)cc1C#N 72421366 SBYJCWDNCKHMEH-KRWDZBQOSA-N 360.458 0.954 30 50 FCEA C=CCC(=O)N1CCc2nc(N)nc(NCCc3nncn3C)c2CC1 72481066 NDWRTMRNRBRIIU-UHFFFAOYSA-N 356.434 0.345 30 50 FCEA C#CCCC1(CCNC(=O)CNS(=O)(=O)c2c[nH]c3ncccc23)N=N1 2325887281 BBHCXUGANHOHDN-UHFFFAOYSA-N 374.426 0.923 30 50 FCEA CN1C[C@H]2CNC[C@@]2(C(=O)NC2CCN(c3ncccc3C#N)CC2)C1 65425391 RBGFVXBOWKQMIP-DNVCBOLYSA-N 354.458 0.189 30 50 FCEA CCOC(=O)N1CCC(N2CCN(c3ncc(C#N)c(N)n3)CC2)CC1 65535732 TYLZAAOBANOXQV-UHFFFAOYSA-N 359.434 0.673 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cnn4ccccc34)C[C@@H]2C1=O 216846356 TWMYRFRMXVGFQP-ACJLOTCBSA-N 354.366 0.506 30 50 FCEA OC[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 102311691 BZVNQJMWJJOFFB-WYFRLZQWSA-N 358.398 0.627 30 50 FCEA COCc1nc2n(n1)C[C@H](/N=C(/O)N1CCC(Cn3ccnn3)CC1)CC2 328708277 ZUGOUVABQDIFEX-CQSZACIVSA-N 374.449 0.657 30 50 FCEA C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCSc1nnnn1C 55358614 GYKWMTDZENFTNQ-NEPJUHHUSA-N 352.464 0.527 30 50 FCEA C#CCCC1(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)N=N1 2325900607 BPDXDUJXYBLJRY-LLVKDONJSA-N 352.420 0.169 30 50 FCEA N#Cc1cccc(CN2CCN(C(=O)[C@H]3CCCN(CC(N)=O)C3)CC2)c1 91587172 JMIZPBZNJNEFQM-SFHVURJKSA-N 369.469 0.400 30 50 FCEA N#CCNC(=O)[C@H]1CC[C@H](CNC(=O)CNC(=O)c2ccccc2)CC1 245254553 ABACBOBIJKLPFL-KOMQPUFPSA-N 356.426 0.979 30 50 FCEA C=CCN1C[C@H](C(=O)NC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)CC1=O 820474817 JCPBPXBUFOWDSK-UFTDPOHCSA-N 370.457 0.872 30 50 FCEA C[C@@]1(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCS(=O)(=O)C1 1875256445 ASKLUTPASHPLLH-QGZVFWFLSA-N 362.455 0.863 30 50 FCEA COCCN(CCC#N)c1ncnc2c1ncn2C[C@]1(O)CCO[C@@H]1C 888097933 UNXIMQXZBYWOEV-CXAGYDPISA-N 360.418 0.733 30 50 FCEA CS(=O)(=O)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1ccc(C#N)cc1)C2 222440950 RFESIVIVWIKOOP-MRXNPFEDSA-N 374.422 0.489 30 50 FCEA N#Cc1ccc(S(=O)(=O)N[C@H]2CCc3nnnn3CC2)cc1Cl 333820573 HNDUQGZQTLVWKP-JTQLQIEISA-N 352.807 0.882 30 50 FCEA CC(O)=C1C=CC(=NC(=O)[C@H](C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 334158966 MJYCITQZOKFPRY-IINYFYTJSA-N 367.427 0.787 30 50 FCEA CN1CCN(Cc2cc(C#N)n(C)c2)C[C@]12CCC(=O)N(CCO)CC2 107663904 FJBCGGFXGDQKIM-LJQANCHMSA-N 359.474 0.388 30 50 FCEA CCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 216187234 GHEUHVCGMHDLDT-XSLAGTTESA-N 350.520 0.639 30 50 FCEA C=CCN1CC[C@]2(CCC1=O)CN(c1cncc(C(N)=O)n1)CCN2C 107695768 DKVMULVNTNNMMB-GOSISDBHSA-N 358.446 0.265 30 50 FCEA O=C(N1CCCC1)N1CCC[C@H](N/C(O)=N/C[C@@H]2CCCS2(=O)=O)C1 329279764 MOJGMYDCRQXZOI-KBPBESRZSA-N 372.491 0.747 30 50 FCEA CN1CCC(/N=C(/O)c2ccc3c(c2)S(=O)(=O)N=C2N=CNN23)CC1 329303110 WSEVIJISLPEDES-UHFFFAOYSA-N 362.415 0.497 30 50 FCEA Cn1ccc(N2CC[C@H](N3CCN(c4ncccc4C#N)CC3)C2=O)n1 363410687 GJNIOBUXOJJPCN-HNNXBMFYSA-N 351.414 0.614 30 50 FCEA Cn1c(=O)c(/C(=N\Nc2ccccc2)[C@@H](O)[C@H](O)CO)nc2ccccc21 5424797 MVQYYNRWFXWXIX-PYKLMWGNSA-N 368.393 0.464 30 50 FCEA O=C(C[n+]1cc(O)on1)N1CC[C@@H](C2CCN(c3ncccn3)CC2)C1 14950714 HQHCCDNLHDJCRL-CQSZACIVSA-O 359.410 0.223 30 50 FCEA CCN1CCN(CC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)CC1 1565514383 ZGSCXECVLDKQEA-OALUTQOASA-N 372.469 0.848 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)NCc2nc(-c3cnccn3)n[nH]2)o1 216537613 BNZUTAAOAVCKTF-UHFFFAOYSA-N 352.354 0.907 30 50 FCEA CNc1cc(N2CCC[C@@H]2C/N=C(/O)N2CC[C@@](F)(CO)C2)ncn1 328726386 ZOIDIMQKCRXBHQ-WBMJQRKESA-N 352.414 0.807 30 50 FCEA NC(=S)NN=C1C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21 334163649 ZUCIZANUSUWTDO-UHFFFAOYSA-N 367.456 0.351 30 50 FCEA C=CCC(=O)N1CCN(C(=O)c2cncc3c(O)nccc23)C[C@H](O)C1 2325878589 VHSWQVMFTNWGKK-GFCCVEGCSA-N 356.382 0.557 30 50 FCEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 8462835 CBWGDUQESSYDDK-MRXNPFEDSA-N 374.397 0.784 30 50 FCEA COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1OC 55220727 RYMNKCAFNMMHNN-DJIMGWMZSA-N 370.365 0.901 30 50 FCEA C=CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)N1CCNC(=O)C1 67562644 HWMOBSLHHYEJPQ-QGZVFWFLSA-N 370.409 0.838 30 50 FCEA C=CCCOCCNC(=O)N1CCc2nnc(N3CCN(C)CC3)cc2C1 952893949 OVIREGAOXXYKIV-UHFFFAOYSA-N 374.489 0.889 30 50 FCEA NC(=S)C(=NNc1ccc(O)c(C(=O)O)c1)C(=O)N1CCOCC1 254559041 USXPZZTYMBOVRN-UHFFFAOYSA-N 352.372 0.003 30 50 FCEA O=C(CC1CCN(/C(O)=N/CCN2C(=O)CCC2=O)CC1)N1CCCC1 329391957 TUQHGURRYDTAHD-UHFFFAOYSA-N 364.446 0.774 30 50 FCEA Cn1ccn2ncc(C(=O)N3CCCN(c4nccnc4C#N)CC3)c12 1772810578 MZKFQWTYJRKFOE-UHFFFAOYSA-N 350.386 0.687 30 50 FCEA N#Cc1ncc(N[C@H]2CC23CCC(NC(=O)C2(O)CC2)CC3)nc1C#N 1875408359 UIYXKGJRFLSIHA-WKXXDYOBSA-N 352.398 0.974 30 50 FCEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CCc3ncnn3C2)CC1 1857725333 QRKCRABAYQCDRJ-CQSZACIVSA-N 351.414 0.892 30 50 FCEA Cc1ncnc(N(C)C[C@@H]2CCCN2C(=O)[C@@]2(C)CNC(=O)C2)c1C#N 1875407822 IFKMWCDJQAPOQO-SCLBCKFNSA-N 356.430 0.610 30 50 FCEA CCn1nccc1N1CCC[C@H](NS(=O)(=O)CC2(C#N)CC2)C1=O 189159133 HBINMVGJUQUYJK-LBPRGKRZSA-N 351.432 0.622 30 50 FCEA CCOc1ccc(NC(=O)N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cc1C#N 97797488 VLGVUYSNRBGVFS-AWEZNQCLSA-N 371.397 0.474 30 50 FCEA CN1CC(=O)OB(c2cccc(I)c2)OC(=O)C1 169810510 GEXCTPQCJMYLNP-UHFFFAOYSA-N 358.928 0.018 30 50 FCEA in-vitro CC1(C)[C@@H](O)C[C@]1(N)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 2325849261 JQGFKUUPNVYEAK-VCBZYWHSSA-N 356.426 0.264 30 50 FCEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C 12516385 VCDNSRKWPSMLJN-UHFFFAOYSA-N 356.386 0.474 30 50 FCEA Cc1noc([C@@H]2CCN(/C(O)=N/[C@@H]3CCN(c4cnn(C)c4)C3=O)C2)n1 329124784 LZYRORVTFJYDIO-DGCLKSJQSA-N 359.390 0.620 30 50 FCEA CN(C)[C@@H]1CC[C@H](/N=C(/O)N2CCS(=O)(=O)C[C@H]2c2cnn(C)c2)C1 328625013 KGBYMQNYXVXSOT-ZNMIVQPWSA-N 369.491 0.588 30 50 FCEA O=C(CCn1cnnc1)N1CCCN(Cc2cc(C#CCO)cs2)CC1 1529168249 YNAKAQXXFVHBNH-UHFFFAOYSA-N 373.482 0.808 30 50 FCEA C=CCn1ncc(CN2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 72463087 GTSMDGKYLJBRKF-JKSUJKDBSA-N 352.460 0.207 30 50 FCEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/C[C@@]2(C)CCCO2)cn1 328631499 RBTLLIUPQZDRPG-DZGCQCFKSA-N 356.448 0.675 30 50 FCEA OC[C@H](O)[C@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 166137753 BZVNQJMWJJOFFB-AKJFGZGCSA-N 358.398 0.627 30 50 FCEA Cc1nc(N(C)C)ncc1C(=O)N1CCCN(c2nccnc2C#N)CC1 1772811824 YCBDICBWMHIOEG-UHFFFAOYSA-N 366.429 0.865 30 50 FCEA CN1CC[C@H](/N=C(/O)N2CCO[C@@H](c3ccnc(N4CCCC4)n3)C2)C1=O 328625990 LHUWMXAGVCLSCU-LSDHHAIUSA-N 374.445 0.595 30 50 FCEA Cc1cc(N2CCC[C@H](NS(=O)(=O)CC3(C#N)CC3)C2=O)n(C)n1 183946609 CKNHIMLPRIFPDY-LBPRGKRZSA-N 351.432 0.447 30 50 FCEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)Cc2cncnc2O)cc1 1565528924 JMIKOTMUVAFDFO-HOTGVXAUSA-N 354.366 0.949 30 50 FCEA NC(=O)C1=C(O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O 1649503 ZXFCRFYULUUSDW-OWXODZSWSA-N 371.345 0.581 30 50 FCEA biogenic,investigational CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3cccc(C#N)n3)C[C@@H]2C1 95372774 WJCBGHOQPZCQHS-CZUORRHYSA-N 365.459 0.023 30 50 FCEA C=CCn1ncc(CN2CCN(C(C)=O)[C@H]3CS(=O)(=O)C[C@H]32)c1C 247920268 GTSMDGKYLJBRKF-CVEARBPZSA-N 352.460 0.207 30 50 FCEA CCc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc(CC#N)cc3)C2)n1 328613729 TYUUROZFNZFVPW-MRXNPFEDSA-N 362.411 0.980 30 50 FCEA C[C@@H](O)[C@H]1CCN(C(O)=Nc2ccnc(C(=O)N3CCN(C)CC3)c2)C1 329826442 IMIYBKPBDARUDY-KGLIPLIRSA-N 361.446 0.717 30 50 FCEA N#Cc1ccc(N2CCN(c3cc([C@H]4CCOC4)nc(N)n3)CC2)nc1 426414688 QGSPKANITMHWTL-AWEZNQCLSA-N 351.414 1.156 30 50 FCEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/[C@@H]2CCN(C3CC3)C2)cn1 328640192 XHSKYMJATFCKOO-HIFRSBDPSA-N 367.475 0.342 30 50 FCEA Cn1c(C#N)ccc1C(=O)N[C@@H]1CCCC[C@@H]1Cc1nn(C)c(=O)n1C 888099065 QJJPRVARUJHMPI-TZMCWYRMSA-N 356.430 0.860 30 50 FCEA O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2Br)C(=O)N1 5631215 WVKJXVHHLKFCBY-UHFFFAOYSA-N 356.092 0.491 30 50 FCEA CCn1ccnc1[C@H]1OCCC[C@@H]1Nc1c(C#N)c(=O)n(C)c(=O)n1C 190416451 VZDQBUCJTNKXMR-STQMWFEESA-N 358.402 0.504 30 50 FCEA CO[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OC)[C@@H]1OS(C)(=O)=O 257347341 FLEHMJRFVFPMEQ-VJQRDGCPSA-N 374.411 0.832 30 50 FCEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCCn2cnnn2)cc1 223274409 CRFLLAMDHVGRMM-HZPDHXFCSA-N 356.386 0.678 30 50 FCEA Cn1c(Cn2ccnc2)nnc1[C@H]1C[C@H](NC(=O)c2cc(C#N)c[nH]2)C1 244723930 MKIQEQONOGVKAH-JOCQHMNTSA-N 350.386 0.936 30 50 FCEA N#Cc1cccc(CN2CC(O)(CNC(=O)c3ccc(C(N)=O)o3)C2)c1 1875337327 RGJDUCSFFMDPPS-UHFFFAOYSA-N 354.366 0.227 30 50 FCEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2cnc[nH]c2=O)cc1 223431566 JMIKOTMUVAFDFO-HZPDHXFCSA-N 354.366 0.537 30 50 FCEA CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)c3ccc(C#N)nc3)C[C@H]2CO1 1857726823 DQWZUKLPKSJBHW-PMPSAXMXSA-N 357.414 0.003 30 50 FCEA CN1C(=O)CC[C@H]1C(=O)N[C@@H]1CN(c2ccc(C#N)nn2)CC(C)(C)C1 1875406317 BFOCCDJZIIPGAT-KBPBESRZSA-N 356.430 0.690 30 50 FCEA C#Cc1ccc(CN2CC[C@H](CNC(=O)N3CCOCC3)[C@@H](O)C2)cc1 1565509656 OHUPAEJOBFKMJS-MOPGFXCFSA-N 357.454 0.893 30 50 FCEA CN1CCN([C@H]2CCN(C(=O)c3cc(C#N)cn3C)C[C@H]2CCCO)CC1 95388511 GDVWUXYWTGYHAD-MSOLQXFVSA-N 373.501 0.747 30 50 FCEA COc1nccc(N2C[C@@H]3CC[C@H](C2)C(=O)N3CC(=O)N(C)C)c1C#N 248017498 QMDDUPGFHKGMDH-OLZOCXBDSA-N 357.414 0.477 30 50 FCEA C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C 12518306 QUUZENMVWYJBAK-UHFFFAOYSA-N 370.413 0.783 30 50 FCEA N#Cc1c[nH]c(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C(N)=O)cc2)c1 218966086 FPOIXLUJMFPYDE-HZPDHXFCSA-N 354.366 0.952 30 50 FCEA CN(C)C(=O)N1CCn2nc(CNC(=O)c3ccc(C#N)nc3)cc2C1 85532637 OMFIYTMNSDAYOV-UHFFFAOYSA-N 353.386 0.577 30 50 FCEA Cn1cc([C@H]2CS(=O)(=O)CCN2C(=O)NCc2ccc(C#N)cc2)cn1 190059657 NENYNMXTHUIMIQ-MRXNPFEDSA-N 373.438 0.973 30 50 FCEA Cc1[nH][nH]c(=O)c1CC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1 218064104 RZWFTUFZNUFVSM-HZPDHXFCSA-N 356.382 0.778 30 50 FCEA N#CC1(C(=O)N2C[C@@H](CO)C[C@@H](CN3CCOCC3)C2)CCOCC1 1616104179 ROODAHPQDXHMQG-HOTGVXAUSA-N 351.447 0.096 30 50 FCEA CCOC(=O)c1nnn(-c2nc(N=C(C)C)nc(N3CCOCC3)n2)c1C 12413759 PQRRKXMVELACGT-UHFFFAOYSA-N 374.405 0.886 30 50 FCEA N#Cc1ccc(N2CCN(C(=O)c3cc(=O)nc4sccn34)CC2)nc1 97766841 FCQVAIBOVSWKCE-UHFFFAOYSA-N 366.406 0.985 30 50 FCEA C=CCc1cc([C@H]2N[C@@H](C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc(OC)c1O 65403509 YCRSZSMTESSPQD-LXTVHRRPSA-N 374.393 0.546 30 50 FCEA N#C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)C1 91915266 QRRQYFJBKAJUSN-ZDUSSCGKSA-N 351.428 0.723 30 50 FCEA C=CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)N1CCNC(=O)C1 67562639 HWMOBSLHHYEJPQ-KRWDZBQOSA-N 370.409 0.838 30 50 FCEA N#Cc1cc2n(n1)CCCN(C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1)C2 1529158397 BLKSIRYCLVRRLG-MSOLQXFVSA-N 365.393 0.743 30 50 FCEA C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 2526275 VTZRUMKJVGFNAZ-YGRLFVJLSA-N 350.327 0.269 30 50 FCEA in-vitro N#Cc1ccccc1C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 72421798 QFHDZLCTJIDTCA-SJORKVTESA-N 359.451 0.892 30 50 FCEA 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 101125399 QUFSABVZBCBMNC-ZUDVWZRRSA-N 364.394 0.649 30 50 FCEA CC[C@@H](C)NS(=O)(=O)c1cccc(NC(=O)NCC(=O)NCC#N)c1 477937107 IUVQSBPSISXUIL-LLVKDONJSA-N 367.431 0.525 30 50 FCEA C#CCCC1(CCNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)N=N1 2325893559 FDJQVAMJHNBFGX-UHFFFAOYSA-N 354.370 0.328 30 50 FCEA CNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cccc(C#N)c3)nn2)CN1 67491382 ZWYHLUYXQXDLIK-CABCVRRESA-N 368.401 0.120 30 50 FCEA Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2c1c(C#N)c(=O)n(C)c(=O)n1C 374557283 PQJKYJPCLCQFMR-OLZOCXBDSA-N 352.398 0.514 30 50 FCEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCC(=O)O)cc1 96503345 BOUJNGOUZPSTFF-UHFFFAOYSA-N 362.400 0.835 30 50 FCEA CC(=O)N1CCN(C(=O)CC/N=C(/O)c2snc(O)c2Cl)CC1 328790703 QLVYTMXIEBHCJG-UHFFFAOYSA-N 360.823 0.888 30 50 FCEA N#Cc1nccc(N2CCC3(CC2)OCC[C@H]3NC(=O)c2ccon2)n1 1875407523 BTNCXEYYHJYJPV-CYBMUJFWSA-N 354.370 0.894 30 50 FCEA CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(c1cccc(C#N)n1)CC2 91417066 QGWLQGIDMUHMGT-UHFFFAOYSA-N 372.454 0.990 30 50 FCEA C=CCNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCCNC2=O)cc1 91713312 RZXQBUJSQJDZNN-CQSZACIVSA-N 351.428 0.549 30 50 FCEA Cn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)NCc2ccc(C#N)cc2)cn1 190059644 NENYNMXTHUIMIQ-INIZCTEOSA-N 373.438 0.973 30 50 FCEA Cc1[nH][nH]c(=O)c1CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 219905231 ZIURZFKRBOMVTM-HZPDHXFCSA-N 356.382 0.778 30 50 FCEA Cn1nccc1N1CCC[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1=O 328609021 BXTPIWQVBKGKOE-HNNXBMFYSA-N 373.438 0.907 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCN(c3cnccn3)C[C@@H]2O)o1 1565507408 CRICYSNHFKHFCC-GJZGRUSLSA-N 370.409 0.562 30 50 FCEA C#CCCC1(CCNC(=O)C2CCN(c3ccc4nnnn4n3)CC2)N=N1 2325887504 XMHSFZNRKSUPDW-UHFFFAOYSA-N 367.417 0.818 30 50 FCEA CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21 89630340 PFMPOBVAYMTUOX-GOSISDBHSA-N 358.398 0.107 30 50 FCEA in-vivo Cc1cc(C)c(C#N)c(N2CC[C@H](NC(=O)c3cnccn3)[C@@H](O)C2)n1 1565528673 IILVYLNLWFFBOK-HOCLYGCPSA-N 352.398 0.730 30 50 FCEA C#CCCC1(CCC(=O)N2CC3(C2)[C@@H](C(=O)OC)CCS3(=O)=O)N=N1 2325894600 BJIXSYVOXJEJFP-GFCCVEGCSA-N 367.427 0.531 30 50 FCEA C=C[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@@H]1CNC(=O)c1cnn(C)c1C 964087595 SCFOHQBGUYTRCC-LZWOXQAQSA-N 362.430 0.277 30 50 FCEA N#C[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)NC12CCCCC2 9419747 DVTCAQLRKGHSSE-CQSZACIVSA-N 353.430 0.927 30 50 FCEA COCc1noc(C[C@@H]2CN(C(=O)Nc3ccc(C#N)nc3)CCO2)n1 96164873 FRFLEBWLJNCSCR-CYBMUJFWSA-N 358.358 0.958 30 50 FCEA CCC(=O)N1C[C@H](NC(=O)c2ccc(C#N)nc2)C[C@H]1C(=O)N(CC)CC 96165929 GNSCJANQFFKKKN-CVEARBPZSA-N 371.441 0.931 30 50 FCEA Cn1cc(CCC/N=C(/O)N2CCC[C@H](CNS(C)(=O)=O)C2)cn1 330449213 ZKFWWRULXRPEML-CQSZACIVSA-N 357.480 0.528 30 50 FCEA C#CCCC1(CCC(=O)NCCNS(=O)(=O)c2ccn(C)c2)N=N1 1875381637 BQNBBTMRRJONIT-UHFFFAOYSA-N 351.432 0.775 30 50 FCEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCC(N)=O)nc2c1=O 72427779 DDEDZTDBFJYNFL-UHFFFAOYSA-N 369.381 0.774 30 50 FCEA N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)cc1 266187124 MLVPZIRBKZYVFT-HUUCEWRRSA-N 369.425 1.000 30 50 FCEA CCCC(=O)N[C@@H]1C[C@@H](C(=O)NC)N(Cc2cc(C#CCO)cs2)C1 95523090 DIHCOLVLQNNORS-ZBFHGGJFSA-N 363.483 0.697 30 50 FCEA CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O 293283280 IEGYJTKXINJVIK-UHFFFAOYSA-N 355.398 0.781 30 50 FCEA C=CCN1C[C@H](C(=O)NCC2CCN(Cc3noc(C)n3)CC2)CC1=O 952961026 ADVCBRSLFAJQRW-OAHLLOKOSA-N 361.446 0.741 30 50 FCEA Cc1c(CN2C[C@H]3COC[C@@H]2CN(c2nc(=N)c(C#N)c[nH]2)C3)cnn1C 1772702505 SZQWZUJFGBEDED-CJNGLKHVSA-N 368.445 0.140 30 50 FCEA Cc1cnc(C#N)nc1N1C[C@H]2CC[C@H]1CN2C(=O)[C@@H]1NC(=O)C[C@H]1C 1875406121 XLMVSDWNTJGVHR-QZDOHJIMSA-N 354.414 0.361 30 50 FCEA Cc1ccc(C#N)c(N2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)n1 67852494 AISWEGCCSDIPEH-DLBZAZTESA-N 371.441 0.993 30 50 FCEA COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cccc(C#N)c2)C1 222960212 QMAMRSWOQYJBDA-GASCZTMLSA-N 355.398 0.964 30 50 FCEA C#CCCC1(CCNC(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccnn2C)N=N1 2325900442 ZDQOVZFZOMRRJB-CABCVRRESA-N 358.402 0.400 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccc(=O)[nH]c1)CCN2C 91690783 FMGFYDTTYIWQIV-IBGZPJMESA-N 358.442 0.700 30 50 FCEA C#CCCC1(CCC(=O)NC[C@H]2C[C@H](c3nn(C)c(=O)n3C)C[C@H]2O)N=N1 2325886711 GBEXBVNLIIOBEP-BFHYXJOUSA-N 374.445 0.445 30 50 FCEA C[C@@H](O)[C@@H]1CCN(C(O)=Nc2ccnc(C(=O)N3CCN(C)CC3)c2)C1 329826444 IMIYBKPBDARUDY-ZIAGYGMSSA-N 361.446 0.717 30 50 FCEA C[C@@H](/N=C(/O)Cn1cc2ccccc2n1)C(=O)N1CCS(=O)(=O)CC1 330104906 JFRPXNOPCXZDPN-GFCCVEGCSA-N 364.427 0.638 30 50 FCEA O=C(N[C@@H]1CCN(Cc2ccc(C#CCO)cc2)C[C@H]1O)c1cnccn1 77421464 IIXGPHADCXHGHW-IEBWSBKVSA-N 366.421 0.186 30 50 FCEA CN1CCN(/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)C[C@H]1c1nccn1C 329241379 RPWBLRSUZYXKMU-KKUMJFAQSA-N 373.461 0.886 30 50 FCEA Cn1c(=O)c(/C(=N\Nc2ccccc2)[C@H](O)[C@H](O)CO)nc2ccccc21 5424768 MVQYYNRWFXWXIX-ZGPRBRABSA-N 368.393 0.464 30 50 FCEA Cn1ccnc(N2CCC[C@H](/N=C(/O)c3ccc4nncn4c3)C2)c1=O 328635658 NNVFJICPNMTWFT-ZDUSSCGKSA-N 353.386 0.797 30 50 FCEA CS(=O)(=O)N1CC[C@H](C/N=C(/O)N2CCC(c3ncc[nH]3)CC2)C1 328789075 KMPRFHUUIARAAK-GFCCVEGCSA-N 355.464 0.785 30 50 FCEA CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)c3ccc(C#N)cc3F)C[C@H]2CO1 1857730042 XCRSPLGIUWYXAD-ILXRZTDVSA-N 374.416 0.747 30 50 FCEA CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccccc1C#N)C2 91550403 BHISLALFDKMSDH-DZGCQCFKSA-N 362.455 0.901 30 50 FCEA CN=c1nc(N2C[C@H](OC)[C@H](NCc3ccc(OC)c(C#N)c3)C2)cc[nH]1 1875397856 QQSRIDMBPCMART-WBVHZDCISA-N 368.441 0.814 30 50 FCEA CNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)c3cccc(C#N)c3)nn2)CN1 67725432 WHRZFPZITUYJFI-HOTGVXAUSA-N 367.413 0.071 30 50 FCEA CN(CCO)Cc1nnc(C2CCN(c3ncccc3C#N)CC2)n1C 77377305 JRKAAPHUKNLEMP-UHFFFAOYSA-N 355.446 0.890 30 50 FCEA N#CCCn1ncc(C(=O)N2CCO[C@H](C(N)=O)C2)c1-c1ccccc1 225443422 PMKWPWMIAWZVOP-HNNXBMFYSA-N 353.382 0.790 30 50 FCEA 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 25548497 QUFSABVZBCBMNC-ZAIGZKDVSA-N 364.394 0.649 30 50 FCEA CC(O)=C1C=CC(=NC(=O)[C@H](C)NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 334158965 MJYCITQZOKFPRY-HZMBPMFUSA-N 367.427 0.787 30 50 FCEA N#Cc1ncn(C2CCN(C(=O)[C@H]3COCCN3C3CCCC3)CC2)n1 369148105 PRANODRXQCSJBZ-MRXNPFEDSA-N 358.446 0.957 30 50 FCEA CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H](O)C1 826777036 RHCIIJCDVCXXGC-LBPRGKRZSA-N 357.819 0.425 30 50 FCEA C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCOCC)n(C)c1=O 10387080 CEDUDVDXZOFRAA-LBPRGKRZSA-N 360.418 0.876 30 50 FCEA Cc1noc(C)c1CN1CC[C@@H](NC(=O)c2ccc(C#N)nc2)[C@H](O)C1 299796740 QHXGEAGQUUTKHR-IAGOWNOFSA-N 355.398 0.923 30 50 FCEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(CC1)C[C@H](C(=O)O)N(C)C2 91908083 OMAVTXOAHSPAQY-CQSZACIVSA-N 358.398 0.566 30 50 FCEA C#CCN(C)CCCNC(=O)N1CCc2nnc(-c3cnn(C)c3)cc2C1 952891929 DEAMJTFUSHGQMN-UHFFFAOYSA-N 367.457 0.900 30 50 FCEA N#Cc1ccc(N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)nc1 247661021 SEFZJTPJNJYNEX-CVEARBPZSA-N 357.414 0.685 30 50 FCEA 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 15657778 WHRDRHNMTIXZNY-ISUYKJBHSA-N 362.422 0.740 30 50 FCEA biogenic,in-vitro CN(C)[C@H]1CCN(CC(=O)NC2CCN(c3ncccc3C#N)CC2)C1 223743312 FFSVTVQMIWRTMC-KRWDZBQOSA-N 356.474 0.674 30 50 FCEA CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(Cc1c[nH]c(C#N)c1)CC2 91391296 OIGDSLKKNVWDOU-UHFFFAOYSA-N 374.470 0.918 30 50 FCEA C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)N1CCCCC1 153016147 PFCQGSMIRQWPIT-ZDUSSCGKSA-N 350.448 0.589 30 50 FCEA OC[C@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 216201529 BZVNQJMWJJOFFB-KUYHRRTRSA-N 358.398 0.627 30 50 FCEA 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 257498736 NYLNHNDMNOPWAZ-WTTFIZOPSA-N 372.458 0.533 30 50 FCEA endogenous,in-man C=CC(=O)N1CCC(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)CC1 1875371960 RNKVDIYVGQBSTA-UHFFFAOYSA-N 358.402 0.481 30 50 FCEA CN(C)C(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 95357629 MAJGPQXXYGMMHZ-MRXNPFEDSA-N 370.457 0.995 30 50 FCEA CN(C)C(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 95357628 MAJGPQXXYGMMHZ-INIZCTEOSA-N 370.457 0.995 30 50 FCEA Cn1nc2c(cc1=O)CN(S(=O)(=O)Cc1cc(C#N)ccc1F)CC2 164075578 RCVLHPXJHGGFBU-UHFFFAOYSA-N 362.386 0.679 30 50 FCEA CN(C)S(=O)(=O)CCN1CC(=O)C(c2nc3ccccc3s2)=C1N 218554981 DPAHUJVQYNERNJ-UHFFFAOYSA-N 366.468 0.700 30 50 FCEA CC(=O)N1CCCn2nc(CNS(=O)(=O)c3ccc(C#N)cc3)cc2C1 82087089 VWSNKONSISUPFM-UHFFFAOYSA-N 373.438 0.985 30 50 FCEA CN(C)c1nc2c(c(N3CCC[C@H](C#N)C3)n1)CCN(CC(=O)O)CC2 72429723 OLSAZGIFYWLMJI-CYBMUJFWSA-N 358.446 0.768 30 50 FCEA COCc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2OC)cc1C#N 888100552 WTNXVYPQTDYGRR-ZIAGYGMSSA-N 353.400 0.638 30 50 FCEA CCN1C[C@H](C(=O)N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)CC1=O 1772707439 TZIDKQJBQHTEQF-CQSZACIVSA-N 357.414 0.429 30 50 FCEA C=CCN(C(=O)/C=C/c1cnc(N(C)C)nc1)[C@H]1CCS(=O)(=O)C1 820472361 HRNOQWRYRNVADM-GJBLVYBDSA-N 350.444 0.758 30 50 FCEA CN(C)[C@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1cncn1C 280761132 LMXZTFJRMMJLBB-KRWDZBQOSA-N 353.430 0.638 30 50 FCEA CN1C2=CC=CC=CC2=[S+][C@]12C([N+](=O)[O-])=CC([N+](=O)[O-])=CC2=[N+]([O-])O 334157013 VQTRQTVAZMVFHB-CQSZACIVSA-N 363.331 0.568 30 50 FCEA Cn1ccnc1[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cc(C#N)c[nH]1)C2 223823894 QCSRAXJZQPLXHE-HNNXBMFYSA-N 351.370 0.554 30 50 FCEA C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCC(COC)CC1 952961184 UQTIGVPUXUPVJR-AWEZNQCLSA-N 366.505 0.265 30 50 FCEA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cc(F)cc(C#N)c2)C[C@@H]1O 1615964769 NEPORXXSBCWBRK-OCCSQVGLSA-N 355.391 0.022 30 50 FCEA N#Cc1nccc(N2CCC3(CC2)OCC[C@@H]3NC(=O)c2ccon2)n1 1875407524 BTNCXEYYHJYJPV-ZDUSSCGKSA-N 354.370 0.894 30 50 FCEA Cn1nnnc1SCCNC(=O)N1CCN(c2ncccc2C#N)CC1 426544650 FAVBHTMYXFFYMZ-UHFFFAOYSA-N 373.446 0.101 30 50 FCEA N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(C(N)=O)C2)CC1=O 82092857 OMQNQIPVPHVBCX-CQSZACIVSA-N 355.398 0.524 30 50 FCEA CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169956708 TZMSTBRAQGYDJI-UHFFFAOYSA-N 366.292 0.922 30 50 FCEA in-vitro CCOC(=O)c1ccc(N2CCN(C(=O)C#C[C@@H]3CCOC3)CC2)nc1 328590119 BSTDUCMTAHQVEI-OAHLLOKOSA-N 357.410 0.947 30 50 FCEA Cc1ccc(C#N)c(N2CCN(CCNC(=O)CCCN(C)C)CC2)n1 2325868366 XQZFPTXYCUNMAE-UHFFFAOYSA-N 358.490 0.842 30 50 FCEA C[N+]12CC(=O)O[B-]1(c1cc3cc(Br)ccc3o1)OC(=O)C2 328579187 ZNACQWWAWVGCRP-UHFFFAOYSA-N 351.949 0.901 30 50 FCEA COc1nccc(N2CC[C@H](NC(=O)c3ccccn3)[C@@H](O)C2)c1C#N 1565514578 LZHZWYCDTKRMQE-BBRMVZONSA-N 353.382 0.726 30 50 FCEA C=CCCn1cc(C(=O)N2CC[C@H](N(CC)C(=O)[C@@H]3CCOC3)C2)nn1 1775997178 XMLDEMVQJCOCSB-CABCVRRESA-N 361.446 0.954 30 50 FCEA C=C(C)Cn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C 623397 MQCXWYLTGZDNMC-UHFFFAOYSA-N 352.416 0.665 30 50 FCEA C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@H]1CCS(=O)(=O)C1 952961144 OYHWPWHASYEBIV-AWEZNQCLSA-N 371.480 0.834 30 50 FCEA C=CCOc1ccccc1C(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529133301 HUMUYZKDTPFSFC-DZGCQCFKSA-N 368.455 0.576 30 50 FCEA C=CCN1CC[C@H](N(C)S(=O)(=O)c2cnc3onc(C)c3c2)C1=O 332210636 GGZCCARCCRIYDM-ZDUSSCGKSA-N 350.400 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BZICTOXOWWDEHD-HOCLYGCPSA-N 353.430 0.902 30 50 FCEA CCn1ncnc1C/N=C(/O)N1CCCC[C@@H]1CCNS(C)(=O)=O 331079796 YLIZCMOHUZGFIL-GFCCVEGCSA-N 358.468 0.506 30 50 FCEA C[C@H](/N=C(/O)Cn1cc2ccccc2n1)C(=O)N1CCS(=O)(=O)CC1 330104907 JFRPXNOPCXZDPN-LBPRGKRZSA-N 364.427 0.638 30 50 FCEA Cn1nnc2c1C[C@H](/C(O)=N/C[C@@H]1CCCC[C@@H]1NS(C)(=O)=O)CC2 329702746 IAVZWSMZEHBFLO-AGIUHOORSA-N 369.491 0.985 30 50 FCEA CS(=O)(=O)c1cccnc1C/N=C(/O)N1CC(/N=C(/O)C2CC2)C1 330224420 NRABOQVDFJSISW-UHFFFAOYSA-N 352.416 0.950 30 50 FCEA CN(C)C(=O)N1CC[C@@]2(O)CCN(Cc3ccc(C#CCO)cc3)C[C@H]2C1 1073367234 NYAYBWTZFCNNPA-FPOVZHCZSA-N 371.481 0.971 30 50 FCEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)nc2)CN1C1CCOCC1 97730165 NEXFPLMNZYZTLY-RDJZCZTQSA-N 371.441 0.441 30 50 FCEA COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2ccc(C#N)nc2)C1 222321570 RYEZJHDGDQSOGI-MQMHXKEQSA-N 356.386 0.359 30 50 FCEA N#Cc1ccc(OC[C@H](O)CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)cc1 266187127 MLVPZIRBKZYVFT-LSDHHAIUSA-N 369.425 1.000 30 50 FCEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/C[C@]2(C)CCCO2)cn1 328631500 RBTLLIUPQZDRPG-ZFWWWQNUSA-N 356.448 0.675 30 50 FCEA CO[C@H]1C[C@@H](CN2CCCC2)N(S(=O)(=O)c2cccnc2C#N)C1 331402634 HQQSVUCROMSINC-KBPBESRZSA-N 350.444 0.827 30 50 FCEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCOC)c(=O)n2C 12516381 CVIVCOWLIWENAI-UHFFFAOYSA-N 358.402 0.532 30 50 FCEA C=CCNC(=O)c1cccc(S(=O)(=O)NCCN2CCCCC2=O)c1 95507733 YAJMZTXGKQNOOT-UHFFFAOYSA-N 365.455 0.893 30 50 FCEA CC(=O)Nc1cccc(C(=O)NC[C@@H](NC(=O)C2(C#N)CC2)C2CC2)n1 1875331484 JGTJAQSLMYIMMR-CQSZACIVSA-N 355.398 0.968 30 50 FCEA CS(=O)(=O)N1CCC[C@@H]1C/N=C(/O)[C@@H]1COCCN1CC(F)F 329590431 ZQASRBIWOPNELX-MNOVXSKESA-N 355.407 0.333 30 50 FCEA C#CCCC1(CCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)N=N1 952880625 HBTXSVGWHHZTLB-UHFFFAOYSA-N 361.446 0.345 30 50 FCEA C#CCNC(=O)c1ccc(N2CCN(c3cncc4ncnn34)CC2)nc1 281465061 MCDVCYRIKYFEHA-UHFFFAOYSA-N 362.397 0.209 30 50 FCEA C=CCN1C[C@@H](C(=O)NCC2CCN(CCn3cnnc3)CC2)CC1=O 952868736 SHYBSDVISKQBPQ-INIZCTEOSA-N 360.462 0.141 30 50 FCEA C#CCN(C)C(=O)C[C@@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C 67946922 KNTQZQGZTBKOQJ-MRXNPFEDSA-N 371.437 0.838 30 50 FCEA Cc1nc(CN2CC[C@@H](NC(=O)C3(C#N)CCOCC3)[C@H](O)C2)cs1 299761387 KYGPLXGLWVGJCD-HUUCEWRRSA-N 364.471 0.823 30 50 FCEA Cc1cnn(C2CCN(C(=O)C(=O)NCC#Cc3cnn(C)c3)CC2)c1 2325811042 ZJKCKZAUXLEPQC-UHFFFAOYSA-N 354.414 0.256 30 50 FCEA N#Cc1cccc(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1F 408099036 JCJYBTQZSJCLJG-UHFFFAOYSA-N 368.434 0.392 30 50 FCEA N#CC1(C#N)[C@@H]2[C@](O)(c3ccc(Br)cc3)N(N)C(=N)[C@]21C#N 138820014 VHDIOPZWFOFSNB-LEWSCRJBSA-N 357.171 0.934 30 50 FCEA Cn1cc(NC(=O)C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cn1 153754544 MLCXHPBPRSMHLC-UHFFFAOYSA-N 366.425 0.965 30 50 FCEA CC(C)N1CCN(CCNC(=O)N2CCCn3nc(C#N)cc3C2)CC1 426531568 JAJJJPJBXFEGRC-UHFFFAOYSA-N 359.478 0.696 30 50 FCEA NC(=O)c1ccc(NC(=O)CN/C=C2/C(=O)Oc3ccccc3C2=O)cc1 828047899 KBBNUWVCWUELGZ-NTEUORMPSA-N 365.345 0.999 30 50 FCEA biogenic COCCN(C)c1cnn([C@@H]2CCCN(c3cnc(C#N)cn3)C2)c(=O)c1 328607108 UNYMKTZBVCHFBK-OAHLLOKOSA-N 369.429 0.829 30 50 FCEA CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@H](O)C1 826777033 RHCIIJCDVCXXGC-GFCCVEGCSA-N 357.819 0.425 30 50 FCEA C=CCN1C[C@@H]2CN(S(=O)(=O)c3c(C)n[nH]c3C)C[C@]2(C(=O)O)C1 219560137 YWYVZKWFRGPVOX-IUODEOHRSA-N 354.432 0.220 30 50 FCEA CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)C(=O)N2 334162964 KBKJESHQUVFZTI-UHFFFAOYSA-N 355.445 0.207 30 50 FCEA Cn1ccc(N2CC[C@@H](N3CCN(c4ncccc4C#N)CC3)C2=O)n1 363410688 GJNIOBUXOJJPCN-OAHLLOKOSA-N 351.414 0.614 30 50 FCEA N#CC1(C#N)[C@@H]2[C@](O)(c3ccc(Br)cc3)N(N)C(=N)[C@@]21C#N 138820096 VHDIOPZWFOFSNB-ZLKJLUDKSA-N 357.171 0.934 30 50 FCEA CC(=O)N(CC(=O)N1C[C@H]2[C@H](NC(=O)[C@H](C)C#N)[C@H]2C1)c1ccccc1 1875355848 CFAOCLKHXIFXIB-ANRZDRKOSA-N 354.410 0.772 30 50 FCEA N#Cc1cccc(S(=O)(=O)N[C@H]2C[C@@H](c3cc(NCCO)ncn3)C2)c1 244795269 RCWXAPCKPQLLMA-OKILXGFUSA-N 373.438 0.977 30 50 FCEA C#CCCC1(CCNC(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)N=N1 2325900608 BPDXDUJXYBLJRY-NSHDSACASA-N 352.420 0.169 30 50 FCEA C[C@@H]1C[C@@H](C(=O)N[C@]2(C)CCCN(C(=O)Cn3cc(C#N)cn3)C2)CO1 1875408069 NRRVPDOAUOKOOB-DDUZABMNSA-N 359.430 0.677 30 50 FCEA C#CCCC1(CCC(=O)N[C@@H]2CCN(Cc3cn(C)nc3C(N)=O)C2)N=N1 2325894641 FIFJAYBCGVONAA-CQSZACIVSA-N 371.445 0.565 30 50 FCEA N#Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Br 279139863 RVECISGIDAWGQF-UHFFFAOYSA-N 374.260 0.931 30 50 FCEA CC(=O)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1 253470731 BQKIXSHAYSTDTO-AWEZNQCLSA-N 350.327 0.888 30 50 FCEA C#CCCC1(CCC(=O)NC2CN(S(=O)(=O)c3cnn(C)c3)C2)N=N1 2325895043 RQCOITPJYKQRGN-UHFFFAOYSA-N 364.431 0.265 30 50 FCEA COCc1nc2n(n1)C[C@@H](/N=C(/O)N1CCC(Cn3ccnn3)CC1)CC2 328708276 ZUGOUVABQDIFEX-AWEZNQCLSA-N 374.449 0.657 30 50 FCEA C#CCOCCOCCOCCOCCOCCOCCOCC#C 15784778 WJGHENNJCGFCLO-UHFFFAOYSA-N 358.431 0.369 30 50 FCEA CS(=O)(=O)OCC12[C@H]3C=C[C@H]4C3C3[C@H]1C=C[C@H]3C42COS(C)(=O)=O 101046895 RDNAPKDRBHHBPZ-KOFFWFPRSA-N 372.464 0.789 30 50 FCEA CN(C)[C@@H]1CCN(CC(=O)NC2CCN(c3ncccc3C#N)CC2)C1 223743250 FFSVTVQMIWRTMC-QGZVFWFLSA-N 356.474 0.674 30 50 FCEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)CCCn1cncn1)CCN2C 95386783 JNNAIFQCINAXJQ-LJQANCHMSA-N 374.489 0.770 30 50 FCEA O=C(C1CC1)N1C[C@H]2CN(Cc3ccc(C#CCO)cc3)C[C@@]2(C(=O)O)C1 96138600 PAEHVBORZWBWDC-WIYYLYMNSA-N 368.433 0.785 30 50 FCEA COc1cc(N=C(O)N[C@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)ccn1 329238488 LFGDVIYDDPFHEF-SWLSCSKDSA-N 355.416 0.962 30 50 FCEA N#Cc1nccnc1NC[C@@H]1CN(C(=O)c2ccc3nonc3c2)CCO1 1875327989 SUQQDWCKXJTTEW-GFCCVEGCSA-N 365.353 0.838 30 50 FCEA C#CCCN(C)CC(=O)N1CCc2nnc(N3CCCOCC3)cc2C1 952890560 CUKCIUQAZNITQA-UHFFFAOYSA-N 357.458 0.543 30 50 FCEA C#CCCC1(CCNC(=O)Cn2ccc3c(=O)n(C)c(=O)n(C)c32)N=N1 2325887345 IKBAQHVZAUHHDC-UHFFFAOYSA-N 356.386 0.121 30 50 FCEA C#CCCC1(CCNC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)N=N1 2325893574 GCSOKCJKUGMFMK-MQLXINIDSA-N 358.398 0.619 30 50 FCEA C#CCCC1(CCNC(=O)C[C@H]2Cn3cnc(C(N)=O)c3NC2=O)N=N1 2325893657 OUKAZMKFJZHZTN-JTQLQIEISA-N 357.374 0.022 30 50 FCEA C=CCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CC=C)C(=O)[C@H]43)[C@H]2C1=O 239105273 IDNKCKJFYXTYIW-ZGNUMKAHSA-N 352.390 0.623 30 50 FCEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2cc(O)nc(O)n2)cc1 1565525693 KINTWHQLGOKUJX-KBPBESRZSA-N 356.338 0.726 30 50 FCEA COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCNCC2)c1 19867919 SMILOYAIWBDIDV-KRWDZBQOSA-N 359.426 0.885 30 50 FCEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CCC(=O)NC(=O)N2)CC1 299769903 OMAQJLYECBEDQT-ZDUSSCGKSA-N 356.386 0.026 30 50 FCEA Cc1noc([C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(F)c(C#N)c2)n1 328623495 JFSDIKVCPIAVKV-GXFFZTMASA-N 352.347 0.885 30 50 FCEA C=CC(=O)Nc1cccc(C(=O)N2C[C@@H]3CS(=O)(=O)C[C@]3(C#N)C2)c1 1875371216 UANYOZAYALDDIC-DYVFJYSZSA-N 359.407 0.821 30 50 FCEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC2(CC1)NCCNC2=O 67754817 RIKGZCABGJOCMT-UHFFFAOYSA-N 365.437 0.902 30 50 FCEA Cn1cc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)C[C@H]2CO)cn1 275351108 UBQGSBPIEVPSFP-IRXDYDNUSA-N 360.439 0.829 30 50 FCEA C#CCN(C)C(=O)C[C@@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71589759 ZAYTWDNICLXLLT-OAHLLOKOSA-N 359.426 0.742 30 50 FCEA N#Cc1nccc(N2CCC[C@]3(CN(C(=O)c4cnco4)CCO3)C2)n1 1875407845 IYCIJYBEVXFVTJ-QGZVFWFLSA-N 354.370 0.848 30 50 FCEA N#Cc1ccc(S(=O)(=O)CCN2CCC(c3nc(=O)[nH][nH]3)CC2)cc1 280888929 DANHINXTACZYEY-UHFFFAOYSA-N 361.427 0.623 30 50 FCEA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(F)cc(C#N)c1 1704337949 HVNKDSJELMMWRU-JSGCOSHPSA-N 355.391 0.334 30 50 FCEA O=C1CC[C@@H](c2nc(CN/C=C3/C(=O)Oc4ccccc4C3=O)no2)N1 828258268 LHMPUUMOUGZVJB-HUYFXPKMSA-N 354.322 0.796 30 50 FCEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)c1c[nH]c(=O)cn1)CCN2C 91621150 AYXVQORCHSWXNV-GOSISDBHSA-N 359.430 0.095 30 50 FCEA CNC(=O)Cc1nc([C@H]2CCc3ncnn3C2)n(-c2ccc(C#N)cc2)n1 1857670085 PDCMCCRUDKAHCY-ZDUSSCGKSA-N 362.397 0.749 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]2C1=O 215552282 WEYXJLQYODOWGR-KDOFPFPSSA-N 357.341 0.869 30 50 FCEA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1OS(C)(=O)=O 230096681 FLEHMJRFVFPMEQ-SDSMMKDESA-N 374.411 0.832 30 50 FCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(OC)c(OC)c1 4653725 VHFIEPPNBGZBBQ-VXLYETTFSA-N 365.386 0.924 30 50 FCEA CN1CC[C@H](/N=C(/O)N2CCO[C@H](c3ccnc(N4CCCC4)n3)C2)C1=O 328625989 LHUWMXAGVCLSCU-GJZGRUSLSA-N 374.445 0.595 30 50 FCEA N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CC[C@@H]4CNC[C@@H]4C3)C2=O)cc1 1875294034 LGQNMTKNJIDPJQ-KZNAEPCWSA-N 367.453 0.910 30 50 FCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(OC)cc1OC 4624944 MLSREGXSNAPEBD-VXLYETTFSA-N 365.386 0.924 30 50 FCEA CC(C)CNS(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)C(=O)N2 334162934 HOFWUTFZVXTPIA-UHFFFAOYSA-N 355.445 0.110 30 50 FCEA COC(=O)c1cc(C#N)c(N2CC[C@H](N3CCN(C)CC3)[C@@H](O)C2)nc1C 1565512794 OPTHJNPSBAANOZ-IRXDYDNUSA-N 373.457 0.235 30 50 FCEA Cn1cc([C@H]2CS(=O)(=O)CCN2C(=O)NCc2cccc(C#N)c2)cn1 190059304 XFCAROFEMNMRAB-MRXNPFEDSA-N 373.438 0.973 30 50 FCEA C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CC=C)C(=O)[C@H]21 239105270 IDNKCKJFYXTYIW-CYYXROCQSA-N 352.390 0.623 30 50 FCEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CCCn2cnnn2)cc1 1565528223 CRFLLAMDHVGRMM-HOTGVXAUSA-N 356.386 0.678 30 50 FCEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(/C(O)=N/CCn2cccn2)CC1 328628855 HQSQQZIIFZUVEB-OAHLLOKOSA-N 372.477 1.156 30 50 FCEA O=C(O)COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1 4802052 JCCGPQKVJVFHJL-JFEKIERCSA-N 351.340 0.546 30 50 FCEA CNS(=O)(=O)c1cc(/C(O)=N/[C@@H]2C(=O)OCC2(C)C)ccc1OC 328591959 IDWKCLDIIOHTRI-GFCCVEGCSA-N 356.400 0.860 30 50 FCEA Cn1c(N2CC[C@@]3(CCc4ccccc4O3)C2)c(C#N)c(=O)n(C)c1=O 378001222 ZEFFKQGJCDBUOM-IBGZPJMESA-N 352.394 0.930 30 50 FCEA 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 254384825 LKXKJKDNLIJLKB-DEQULIMESA-N 364.401 0.599 30 50 FCEA COCCN(CCC#N)c1ncnc2c1ncn2C[C@@]1(O)CCO[C@H]1C 888097935 UNXIMQXZBYWOEV-GUYCJALGSA-N 360.418 0.733 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(S(=O)(=O)c3cccs3)C[C@H]2C1=O 72426665 VFEDYYNULSKHSG-IINYFYTJSA-N 356.425 0.468 30 50 FCEA CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1 95363162 YUBSWKWLURETOR-GDBMZVCRSA-N 365.459 0.023 30 50 FCEA N#Cc1nccnc1N1CCN(C[C@]2(O)CCCN3CCCC[C@@H]32)CC1 63833742 HGXSJBUYMGYCAR-IEBWSBKVSA-N 356.474 0.850 30 50 FCEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCN2CCOCC2)cc1 218778340 CHBLRJZWFKNRRT-QZTJIDSGSA-N 359.426 0.933 30 50 FCEA 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 254764963 SDHTXBWLVGWJFT-OQGVTNGOSA-N 364.438 0.376 30 50 FCEA biogenic,in-vitro N#C[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)NC12CCCCC2 13653741 DVTCAQLRKGHSSE-AWEZNQCLSA-N 353.430 0.927 30 50 FCEA Cn1nccc1N1CCC[C@@H](NS(=O)(=O)c2ccc(C#N)nc2)C1=O 328614071 VFHCMTWZUQINJZ-CYBMUJFWSA-N 360.399 0.161 30 50 FCEA C=C(C)CNC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898144 UXHUCVMNUBXGAT-ZDUSSCGKSA-N 355.350 0.394 30 50 FCEA N#Cc1cnc2ccccc2c1N1CCN([C@@]2(C(N)=O)CCOC2)CC1 886081954 LDGBGRBBLRBIQS-IBGZPJMESA-N 351.410 0.873 30 50 FCEA O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccc(C#CCO)cc1)CCN2CC1CC1 72478304 WFJWYSNIRHSGSZ-VQTJNVASSA-N 374.506 0.724 30 50 FCEA Cc1ccc2c(c1)C(=O)N(CCCC(=O)N[C@H]1CCCN(O)C1=O)C2=O 1875266965 KALHQBVJSDOUGD-AWEZNQCLSA-N 359.382 0.868 30 50 FCEA COc1ccc(S(=O)(=O)CCC(=O)ON2C(=O)CCC2=O)cc1F 334160914 ONRHLPCFGJXQAL-UHFFFAOYSA-N 359.331 0.605 30 50 FCEA N#Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCCN(CC(N)=O)C2)CC1 91411419 TVELMLCXFQWFME-GOSISDBHSA-N 369.469 0.400 30 50 FCEA C=CCN(c1ccc(C(=O)NCCN2CCOCC2)cc1)S(C)(=O)=O 19991423 ARAHDGFRUWPDIZ-UHFFFAOYSA-N 367.471 0.701 30 50 FCEA Cc1nnc(N2C[C@@H](C(=O)N3CCn4nc(C#N)cc4C3)CC2=O)s1 1857735741 IQDYTWPUKLVJTF-JTQLQIEISA-N 357.399 0.310 30 50 FCEA C=CCN1C[C@H](C(=O)N2CCc3c(ncnc3N3CCOCC3)C2)CC1=O 72153063 RAOFKFLFDWIKLI-CQSZACIVSA-N 371.441 0.232 30 50 FCEA N#Cc1c(F)cccc1N1CCN(C(=O)NC[C@H]2CNCCCO2)CC1 333674922 NTKYGPCLPSRQRK-CQSZACIVSA-N 361.421 0.907 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3cc(OC)c4c(c3)OCO4)C[C@H]2C1=O 77406340 CSPFWCDBZYLZFP-DJJJIMSYSA-N 374.393 0.955 30 50 FCEA C=C[C@](C)(O)C(=O)N1CCc2nnc(N3C[C@@H]4CN(C)C[C@@H]4C3)cc2C1 952890922 NMVGOOIUPQDFLN-KHYOSLBOSA-N 357.458 0.296 30 50 FCEA C[C@@]1(O)CCOC2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)[C@H]1O 1704315550 JWBAMZCFMVUMHY-JKSUJKDBSA-N 366.439 0.614 30 50 FCEA C=CCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 629250 SQEOWWLXLINLFM-UHFFFAOYSA-N 366.425 0.936 30 50 FCEA OC[C@H](O)[C@H](O)[C@H](O)/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 111092157 IDHRGTCAHGXMFL-QQUIIKIQSA-N 357.819 0.936 30 50 FCEA N#Cc1cccc(C(=O)N[C@H]2CN[C@H](C(=O)NCC3(O)CCCCC3)C2)c1 67692567 VVKDKIHMRXPFAU-SJORKVTESA-N 370.453 0.830 30 50 FCEA CNC(=O)c1ccc(S(=O)(=O)N2CCCn3nc(C#N)cc3C2)cc1 1506424892 MKCPDQNCKIOYKT-UHFFFAOYSA-N 359.411 0.709 30 50 FCEA N#Cc1ccc(=NCC23CCC(CNC(=O)[C@@H]4C[C@@H]4F)(CC2)OC3)[nH]n1 1875408406 VPVVIEMDVYBPRS-LHVTWPBJSA-N 359.405 0.986 30 50 FCEA Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccnc2)cc1 4723536 XVQCGQHHHPKPDI-UHFFFAOYSA-N 362.411 0.874 30 50 FCEA Cc1cc(C)n2ncc(CN3CCN(c4ncc(C#N)c(N)n4)CC3)c2n1 65395045 FSQNKCFFSVJTNX-UHFFFAOYSA-N 363.429 0.912 30 50 FCEA 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 21992907 SDHTXBWLVGWJFT-RDQYUEOQSA-N 364.438 0.376 30 50 FCEA biogenic,in-vitro N#CC1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCNC3)c2)CC1 216366336 LOUMRFZRNZEROH-OAHLLOKOSA-N 362.455 0.703 30 50 FCEA O=S1(=O)CC[C@H](/N=C(/O)N=C(O)CN2CCO[C@@H]3CCCC[C@H]32)C1 328711521 BZYBCMBBVBWKQE-YNEHKIRRSA-N 359.448 0.687 30 50 FCEA O=S(=O)([C@@H]1CCCN(/C(O)=N/Cc2nccs2)C1)N1CCOCC1 329258802 AAGFRUQGEYWYIL-GFCCVEGCSA-N 374.488 0.684 30 50 FCEA COCC(=O)NCc1cc2n(n1)CCN(Cc1cc(C#N)n(C)c1C)C2 426574654 BWZILOGYHLIPCK-UHFFFAOYSA-N 356.430 0.680 30 50 FCEA Cn1ccnc(NC[C@@H]2CN(C(=O)c3ccc(C#N)cc3)CCO2)c1=O 328649324 UYCUEOVLEMGDRO-OAHLLOKOSA-N 353.382 0.605 30 50 FCEA Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCN4CCOCC4)c3nc12 788671 KKQYBZORKLXQNY-UHFFFAOYSA-N 364.409 0.641 30 50 FCEA N#Cc1cccnc1N1CCC(NC(=O)CC[C@@H]2NC(=O)NC2=O)CC1 91694582 SOQJAQWYQYZEFZ-ZDUSSCGKSA-N 356.386 0.026 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)o1 1704357114 CCJUMLZPUPYUNX-CZUORRHYSA-N 355.394 0.868 30 50 FCEA C#CCCC1(CCNC(=O)c2cc(C(=O)N3CCOCC3)nn2C)N=N1 2325893837 GJSMAIYNLMURKD-UHFFFAOYSA-N 358.402 0.588 30 50 FCEA COCCN1CCC[C@](O)(CN2CCN(c3ncccc3C#N)CC2)C1=O 67947745 LXCWRXOOSGCURR-IBGZPJMESA-N 373.457 0.075 30 50 FCEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C#N)c(O)nc2C)CN1CC(C)C 92061920 LXENKJOUXWYPKD-HOCLYGCPSA-N 373.457 0.932 30 50 FCEA CC(C)c1ccc(C#N)c(N2CC[C@@H](NS(=O)(=O)N(C)C)[C@H](O)C2)n1 299786558 VEFWAHLGEKANPR-HUUCEWRRSA-N 367.475 0.412 30 50 FCEA CCc1ncc(C(=O)N2CCCN(c3nc(=N)c(C#N)c[nH]3)CC2)cn1 1772810431 MUVIPTVDHYUVMX-UHFFFAOYSA-N 352.402 0.466 30 50 FCEA O=S(=O)(c1cccs1)N1CCC[C@H]1/C(O)=N/CCn1ncnn1 329973917 XBGXVHSIXIONQT-JTQLQIEISA-N 356.433 0.544 30 50 FCEA Cc1ncnc(N(C)C[C@@H]2CCCN2C(=O)[C@]2(C)CNC(=O)C2)c1C#N 1875407823 IFKMWCDJQAPOQO-UGSOOPFHSA-N 356.430 0.610 30 50 FCEA C=CCC(C)(C)CC(=O)N[C@@H]1CCN(C(=O)[C@H]2CNC(=O)N2)C[C@H](O)C1 2325878139 GASYPOBZLHTUDK-MGPQQGTHSA-N 366.462 0.128 30 50 FCEA C=C(C)CNC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898143 UXHUCVMNUBXGAT-CYBMUJFWSA-N 355.350 0.394 30 50 FCEA CC(=O)Nc1ccc(NN=C(C(=O)N2CCN(C)CC2)C(N)=S)cc1 254738672 JIAZCLDNHONPGS-UHFFFAOYSA-N 362.459 0.473 30 50 FCEA Cn1ccnc(NC[C@H]2CN(C(=O)c3ccc(C#N)cc3)CCO2)c1=O 328649323 UYCUEOVLEMGDRO-HNNXBMFYSA-N 353.382 0.605 30 50 FCEA Cc1c(CN2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)cc(C#N)n1C 91807737 RYWBUZXSPKWKJS-GDBMZVCRSA-N 365.503 0.908 30 50 FCEA COc1cc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)cc(OC)c1OC 15023809 VSRDQHXHHJCZMQ-PVAVHDDUSA-N 370.365 0.901 30 50 FCEA O=C1CCC(c2cccs2)=C1CC(=O)N1CCN2CCNC(=O)[C@H]2C1 65451606 LFRBUQIBSJDHRQ-CQSZACIVSA-N 359.451 0.897 30 50 FCEA CN(C)S(=O)(=O)N1CC[C@@]2(O)CCN(c3cccc(C#N)n3)C[C@H]2C1 247977010 WJCBGHOQPZCQHS-BBRMVZONSA-N 365.459 0.023 30 50 FCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1cccc(OC)c1OC 4623306 AAQJLRAYNNRMAB-VXLYETTFSA-N 365.386 0.924 30 50 FCEA Cn1nncc1CC(=O)N[C@H]1C[C@@H](N=c2[nH]c(C#N)c(Cl)s2)C1 1875405346 DHSFVTWHUUFXKJ-OCAPTIKFSA-N 351.823 0.520 30 50 FCEA CN1CC2(CCN(C(=O)C(=O)NCc3cc(C#N)ccc3F)CC2)OC1=O 2325819123 SWWSMHFNVZZMLK-UHFFFAOYSA-N 374.372 0.757 30 50 FCEA Cn1c(=O)c(/C(=N\Nc2ccccc2)[C@H](O)[C@@H](O)CO)nc2ccccc21 5424783 MVQYYNRWFXWXIX-CVXMLFPWSA-N 368.393 0.464 30 50 FCEA C#CCCC1(CCC(=O)N2CC3(C2)[C@H](C(=O)OC)CCS3(=O)=O)N=N1 2325894601 BJIXSYVOXJEJFP-LBPRGKRZSA-N 367.427 0.531 30 50 FCEA CS(=O)(=O)N1CCc2c(ncn(CCOc3ccc(C#N)cc3)c2=O)C1 328606478 RRHRKAQVZDDUPW-UHFFFAOYSA-N 374.422 0.512 30 50 FCEA CC(=O)Nc1cccc(C(=O)NC[C@H](NC(=O)C2(C#N)CC2)C2CC2)n1 1875331483 JGTJAQSLMYIMMR-AWEZNQCLSA-N 355.398 0.968 30 50 FCEA Cc1nn(C)cc1NC(=O)CN1CCN(c2cccc(C#N)c2)C(=O)C1 92061710 IIIACGGAMPKECK-UHFFFAOYSA-N 352.398 0.888 30 50 FCEA C=CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(CC=C)C(=O)[C@@H]21 239105272 IDNKCKJFYXTYIW-OQAHCMQASA-N 352.390 0.623 30 50 FCEA COC1CCN(C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)c3ccc(C#N)nc3)C2)CC1 2356153290 ZIBISUKKXFJCHG-JQFCIGGWSA-N 372.425 0.460 30 50 FCEA COCCOCCOCCOCCOCCOCCOCCC=O 258834148 OFRPYQRIPDCCAA-UHFFFAOYSA-N 352.424 0.321 30 50 FCEA in-vitro CN1CC(=O)OB(c2ccc(I)cc2)OC(=O)C1 169810511 KIKNJEGAWBNFLW-UHFFFAOYSA-N 358.928 0.018 30 50 FCEA in-vitro C=CCC(=O)N1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)[C@H](C(C)C)C1 2325878220 IGRQLGIVIAVOOW-AWEZNQCLSA-N 372.429 0.343 30 50 FCEA C=CCCC(=O)NCCc1nnc(SCCN2CCOCC2)n1C 20781234 UTPLEEHRJJVURI-UHFFFAOYSA-N 353.492 0.864 30 50 FCEA COCCN1C[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CCC1=O 91574308 PUZSUNSBNLRVEY-INIZCTEOSA-N 371.441 0.487 30 50 FCEA C=CCn1nc(C)c(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1C 1704316649 YTUBHXPVQSAFJH-GJZGRUSLSA-N 362.430 0.543 30 50 FCEA N#Cc1cccnc1N1CCN(CC(=O)N2CCOC[C@H]2C2CC2)CC1 362662863 GCOUHNGRHFBZTD-KRWDZBQOSA-N 355.442 0.713 30 50 FCEA C#CCCC1(CCNC(=O)CCC(=O)N=c2ccc3nc(O)[nH]c3[nH]2)N=N1 2325893635 MISLAGTVKIJAOM-UHFFFAOYSA-N 369.385 0.886 30 50 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N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CCN2CCOCC2)cc1 1565508005 CHBLRJZWFKNRRT-ROUUACIJSA-N 359.426 0.933 30 50 FCEA Cc1ncc2c(c1C#N)CCN(C(=O)c1cc3n(n1)CCN(C)C3=O)C2 1857674442 INEQPRMCQARJQA-UHFFFAOYSA-N 350.382 0.742 30 50 FCEA C=CCN1C[C@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@@]2(C(=O)O)C1 247817898 FANOSBQRUUYQOY-HOCLYGCPSA-N 357.476 0.468 30 50 FCEA CN1C(=O)/C(=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)c2ccccc21 5007340 GNGMJEDSNQEEOW-WWKXRVGISA-N 352.441 0.018 30 50 FCEA N#C[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)C1 91915265 QRRQYFJBKAJUSN-CYBMUJFWSA-N 351.428 0.723 30 50 FCEA CC1=CC(=O)C(=CN[C@H](CCS(C)(=O)=O)c2nc(C)no2)C(=O)O1 2084185351 XTOKACMEUNJVKM-LLVKDONJSA-N 355.372 0.357 30 50 FCEA CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1cccc(C#N)c1 67674378 BHTRGRIIMRLUCM-HIFRSBDPSA-N 350.444 0.517 30 50 FCEA CC(C)[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 91931025 DRONGIQDVSGHIX-KGLIPLIRSA-N 358.446 0.956 30 50 FCEA C=CCN1C[C@@H](C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)CC1=O 820474870 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C#CCCCS(=O)(=O)N1CCc2nnc(N3CCCOCC3)cc2C1 952890585 FEQFPAYTCGKDSD-UHFFFAOYSA-N 364.471 0.805 30 50 FCEA N#Cc1ccc(N2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)nc1 67973713 SEFZJTPJNJYNEX-JKSUJKDBSA-N 357.414 0.685 30 50 FCEA Cc1cccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1C#N 408423648 ARFVGSLCSDMPDV-OAHLLOKOSA-N 363.439 0.879 30 50 FCEA 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 254764962 SDHTXBWLVGWJFT-KQFWSMCJSA-N 364.438 0.376 30 50 FCEA biogenic,in-vitro CN(C[C@H]1CN(C(O)=Nc2ccccn2)CCO1)c1nccn(C)c1=O 328638112 OWWJRXPNASVBGW-ZDUSSCGKSA-N 358.402 0.558 30 50 FCEA N#Cc1ccc(C(=O)N[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)cn1 1565513752 HOTYOTFMLLSCSO-IRXDYDNUSA-N 350.378 0.959 30 50 FCEA CCN1C(=O)CO[C@@H](CNCc2cc(C#N)n(C)c2)[C@@H]1c1nccn1C 886094240 WXECKLXPFFQHIP-DOTOQJQBSA-N 356.430 0.708 30 50 FCEA CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C#N)nc1)C2 95518220 QGQVRXUIFYSBSZ-DZGCQCFKSA-N 355.398 0.104 30 50 FCEA COc1nccc(N2CCN(C3CCN(C)CC3)[C@H](CCO)C2)c1C#N 106946989 SGEPALPBEFQXMJ-MRXNPFEDSA-N 359.474 0.929 30 50 FCEA CCOc1ccc(NC(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)cc1C#N 299762114 RIXCXNTUTPDMLC-AWEZNQCLSA-N 367.427 0.970 30 50 FCEA Cc1cc(N)n(CC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)n1 1565530454 ZOKZCEKIPQZTRO-HOTGVXAUSA-N 355.398 0.998 30 50 FCEA CC(=O)N1CCn2nc(C(=O)N3CCCn4nc(C#N)cc4C3)cc2C1 65408735 VTWRSVHNFXRXMP-UHFFFAOYSA-N 353.386 0.359 30 50 FCEA C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)NCC(N)=O)nc2c1=O 72424128 UGPLFSFFYPDEAR-UHFFFAOYSA-N 369.356 0.703 30 50 FCEA N#C[C@H]1CNCC12CC(C(=O)NCC(=O)N1CCc3sccc3C1)C2 1875270154 CMKROFCOCZHULA-FVRSWCFKSA-N 358.467 0.888 30 50 FCEA N#Cc1ccccc1N1CCN(C(=O)NCCN2C(=O)CCC2=O)CC1 265021883 MKRJGTOGNDAEPU-UHFFFAOYSA-N 355.398 0.539 30 50 FCEA C#Cc1ccnn1CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 762249560 MDONBSDSVUYXFG-UHFFFAOYSA-N 361.423 0.964 30 50 FCEA C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CN1CCCN(C)CC1 82138852 LBXUAEHEJGANST-INIZCTEOSA-N 369.469 0.759 30 50 FCEA COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc1 5196888 VUXYJKIJOPHVTJ-KEBDBYFISA-N 372.385 0.260 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(c3nnnn3-c3ccccc3)C[C@H]2C1=O 77520085 PCFXDVCJEBMDKF-SUMWQHHRSA-N 354.370 0.198 30 50 FCEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CCCCn3nnnc32)CC1 299783495 YXAKOHCRGHZXGK-OAHLLOKOSA-N 366.429 0.992 30 50 FCEA C=CCn1cc(CN2CC[C@]3(O)CCN(S(C)(=O)=O)C[C@@H]3C2)cn1 247522700 MBLQYOVMOFJRRH-HOTGVXAUSA-N 354.476 0.287 30 50 FCEA C[C@H](CCN1CCN(C)CC1)/N=C(/O)N1CC[C@@H](C(=O)N2CCCC2)C1 329423673 FVRRWSHUDZYBNV-IAGOWNOFSA-N 365.522 0.871 30 50 FCEA C=CC(=O)Nc1ccc(C(=O)N2C[C@@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1875371423 ZXQOMHYRMGDELL-DYVFJYSZSA-N 359.407 0.821 30 50 FCEA CN1CCN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 209781615 IGCKYMGZVGIVIF-UHFFFAOYSA-N 366.292 0.922 30 50 FCEA in-vitro COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2ccc(C#N)nc2)C1 222747256 RYEZJHDGDQSOGI-XBXGTLAGSA-N 356.386 0.359 30 50 FCEA C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccnc1 4602129 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Cn1cc(C[C@@H](O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 489181290 IBZZHYPVRNMTEL-DLBZAZTESA-N 367.409 0.112 30 50 FCEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)N=N1 2325901172 WURSCGCXUFGPPN-HZSPNIEDSA-N 363.462 0.403 30 50 FCEA C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1 55042142 JNYLJXDTQSMIJV-KGLIPLIRSA-N 374.445 0.198 30 50 FCEA C=CCNC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H]1C[C@H]2CN(C)CCN2C1 106732123 XGZZTAAEYKETOF-UGDFAFBOSA-N 360.502 0.455 30 50 FCEA C=C(C)COc1ccccc1C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 208341843 SGPAOZPIKUOTBK-CABCVRRESA-N 350.440 0.853 30 50 FCEA C[C@H]1CN(C2CCN(S(=O)(=O)c3cccnc3C#N)CC2)CCO1 368463729 XNCAOGSAUGSLOF-ZDUSSCGKSA-N 350.444 0.827 30 50 FCEA COCCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4786342 OAGLZAVRLSMLAJ-RGVLZGJSSA-N 356.386 0.906 30 50 FCEA CCN(CC)[C@@H]1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1 261729429 XWGOKYWQVKWLNP-MRXNPFEDSA-N 373.567 0.650 30 50 FCEA CN1CCO[C@@H](/C(O)=N/CCC(=O)N2CCN(c3ccccn3)CC2)C1 329745722 RKHHRMNYWFZIDF-OAHLLOKOSA-N 361.446 0.407 30 50 FCEA N#CCNC(=O)CNC(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1 478501621 AOURGRMYUGWPPA-UHFFFAOYSA-N 369.378 0.028 30 50 FCEA CCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893130 TYFKFZRMEPQTDA-VXLYETTFSA-N 356.386 0.995 30 50 FCEA biogenic N#CC1(C(=O)N2C[C@H](CO)C[C@H](CN3CCOCC3)C2)CCOCC1 219557983 ROODAHPQDXHMQG-HZPDHXFCSA-N 351.447 0.096 30 50 FCEA CCc1nn(Cc2nnnn2CC2CCOCC2)c(=O)c(C#N)c1CC 365554163 DAUQAECIRKMWQB-UHFFFAOYSA-N 357.418 0.701 30 50 FCEA 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 254764960 SDHTXBWLVGWJFT-BSEGJOLYSA-N 364.438 0.376 30 50 FCEA biogenic,in-vitro C=CCC(O)(CC=C)[C@@H](C)NC(=O)Cn1nnnc1CN(C)C(C)C 12481317 NAXNNRQAXTXNBC-CQSZACIVSA-N 350.467 0.901 30 50 FCEA CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3cccc(C#N)c3)nn2)CN1 67975032 ZWYHLUYXQXDLIK-GJZGRUSLSA-N 368.401 0.120 30 50 FCEA CO[C@H]1C[C@@H](CNC(=O)C#CC2CCOCC2)N(c2cc(C)ncn2)C1 952890107 SQOXTSGWYZQQEW-IRXDYDNUSA-N 358.442 0.925 30 50 FCEA N#Cc1ccccc1OCC(=O)N1CCN([C@H]2CCCCNC2=O)CC1 374154887 BCCYTQBBIUZTNV-INIZCTEOSA-N 356.426 0.750 30 50 FCEA Cc1cnc(C#N)nc1N1C[C@H]2CC[C@H]1CN2C(=O)[C@@H]1NC(=O)C[C@@H]1C 1875406119 XLMVSDWNTJGVHR-CNXAATOLSA-N 354.414 0.361 30 50 FCEA N#Cc1ccccc1N1CCN(C(=O)C[C@@H]2C=CS(=O)(=O)C2)CC1=O 82096611 SBRSMXCXHQQQNV-ZDUSSCGKSA-N 359.407 0.682 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(c3cc(C(=O)NC4CC4)ccn3)C[C@@H]2C1=O 222195758 CRRSZVVYTVMVGB-KUHUBIRLSA-N 370.409 0.509 30 50 FCEA C=CCC(=O)N1CCCN(C(=O)CS[C@@H]2CCS(=O)(=O)C2)C[C@H]1C 2325878428 OVUVWKLYBSQOEG-ZIAGYGMSSA-N 374.528 0.932 30 50 FCEA C=C(C)CNc1nc(N)nc2c1CCN(C(=O)C[C@H]1CCC(=O)N1)CC2 72456656 DSXTXWNRJQRJAS-GFCCVEGCSA-N 358.446 0.643 30 50 FCEA CN1CCN(Cc2cc(C#N)n(C)c2)C[C@@]12CCC(=O)N(CCO)CC2 91616638 FJBCGGFXGDQKIM-IBGZPJMESA-N 359.474 0.388 30 50 FCEA CN(Cc1cc(C#N)ccc1F)C(=O)CN1CCC[C@]2(C1)NC(=O)NC2=O 170618057 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C#CCNC(=O)[C@@H](NC(=O)c1cc(-c2ccc(CC)cc2)[nH]n1)[C@@H](C)O 426443473 WKFFSLOKDXQBFT-PXAZEXFGSA-N 354.410 0.868 30 50 FCEA CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O 101361618 ZBKLVTBZDUWUFR-BQDHKBFISA-N 369.418 0.348 30 50 FCEA COc1ccc([C@H]2[C@@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@H]2C(N)=O)cc1 239297087 DSWJQHRZDJVBDE-AXVVYFOYSA-N 365.389 0.995 30 50 FCEA Cc1nnc(N2C[C@H](C(=O)N3CCn4nc(C#N)cc4C3)CC2=O)s1 1857735742 IQDYTWPUKLVJTF-SNVBAGLBSA-N 357.399 0.310 30 50 FCEA CCN1CCN(CC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)CC1 220467432 ZGSCXECVLDKQEA-RTBURBONSA-N 372.469 0.848 30 50 FCEA C[C@@]1(F)CN(C(=O)CCc2cnn[nH]2)CCN(c2cncc(C#N)n2)C1 1875405283 BVZNQTNRWSOZEF-INIZCTEOSA-N 358.381 0.476 30 50 FCEA N#Cc1ccc(N2C[C@H]3CC[C@H]2CN3C(=O)C2(n3cncn3)CC2)nn1 1875405860 QBGMHJWUTQYHNL-UONOGXRCSA-N 350.386 0.309 30 50 FCEA CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccccc1C#N)C2 212530048 BHISLALFDKMSDH-HIFRSBDPSA-N 362.455 0.901 30 50 FCEA C=CCn1c(SCc2nc(C(=O)NC)no2)nnc1C1CCNCC1 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Cc1ccc(C#N)c(N2C[C@@H]3COCC[C@@]3(C(=O)N3CCOCC3)C2)n1 888101122 GNOZGAMDSZNVCX-VQIMIIECSA-N 356.426 0.963 30 50 FCEA N#Cc1nccc(N2C[C@@H](NC(=O)C3(O)CC3)CC3(CCOCC3)C2)n1 1875408218 QXHLWRONUSODKO-ZDUSSCGKSA-N 357.414 0.365 30 50 FCEA C=CCN1C[C@@H](C(=O)N2CCCN(C(=O)c3ncoc3C)CC2)CC1=O 1772705497 LLUJARNGPHNXNA-AWEZNQCLSA-N 360.414 0.692 30 50 FCEA COCCN1C(=O)[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(C#N)cc1)C2 91807269 ZBDJKSWJYKSSHR-LSDHHAIUSA-N 363.439 0.816 30 50 FCEA C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)N1CCCCC1 153016035 PFCQGSMIRQWPIT-CYBMUJFWSA-N 350.448 0.589 30 50 FCEA CO[C@@H]1COC[C@H]1n1cc(C/N=C(/O)N2CC[C@@]3(CCN(C)C3)C2)nn1 330220163 PZGFNLVNWZKPHU-BFYDXBDKSA-N 364.450 0.306 30 50 FCEA CCn1c(CC2CCN(C(=O)c3ccc(C#N)nc3)CC2)nn(C)c1=O 67714846 OWLKNGUAIQFDJZ-UHFFFAOYSA-N 354.414 0.963 30 50 FCEA C=CCNC(=O)[C@H]1CCCC[C@H]1C(=O)NCCSc1nnnn1C 210282552 GYKWMTDZENFTNQ-NWDGAFQWSA-N 352.464 0.527 30 50 FCEA C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc(N)ccc3N3CCOC[C@@H]32)C1=O 409414284 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CCC#CCN1C[C@@H](NC(=O)c2sc(N)nc2C)C[C@H]1C(=O)NCC 96153977 PUUMXASRQKCZOO-STQMWFEESA-N 363.487 0.756 30 50 FCEA N#CC[C@@H]1CCN(C(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)C1 2325774479 LETNJKPWWTYGII-CQSZACIVSA-N 372.400 0.872 30 50 FCEA N#Cc1ccc(S(=O)(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)cc1F 292167442 DIALBTMUFCNYDX-CQSZACIVSA-N 352.347 0.060 30 50 FCEA C[C@@H]1CN(/C(O)=N/C2CCN(CCN(C)C)CC2)C[C@@H](C)S1(=O)=O 329790032 CNPNKMFVTNCTNX-ZIAGYGMSSA-N 360.524 0.434 30 50 FCEA C=CCN1C[C@@H](C(=O)NCC2CCN(Cc3noc(C)n3)CC2)CC1=O 952961025 ADVCBRSLFAJQRW-HNNXBMFYSA-N 361.446 0.741 30 50 FCEA COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 1569989247 LQSHXYHWYGKAMX-FQEVSTJZSA-N 365.389 0.801 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cnc(C4CC4)nc3)C[C@@H]2C1=O 215172116 VLPPYOZQXKXIQA-ACJLOTCBSA-N 356.382 0.525 30 50 FCEA Cc1c(CN2C[C@@H]3CC[C@H](C2)C(=O)N3CC(=O)N(C)C)cc(C#N)n1C 219895886 UIHWQPGBXZMYMI-ZBFHGGJFSA-N 357.458 0.716 30 50 FCEA Cn1ccnc(NC[C@@H]2CN(c3ncc(C#N)cc3Cl)CCO2)c1=O 328630198 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30 50 FCEA S=C(NCCCN1CCOCC1)N/N=C/c1ccc2c(c1)OCO2 19880879 BVFVUUHNPCFEAW-WOJGMQOQSA-N 350.444 0.936 30 50 FCEA COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cccc(C#N)c2)C1 223437148 QMAMRSWOQYJBDA-SHTZXODSSA-N 355.398 0.964 30 50 FCEA CS(=O)(=O)OC[C@H]1OC(c2ccccc2)O[C@@H]1COS(C)(=O)=O 1691437 WNWIMGHYIRJHFG-VXGBXAGGSA-N 366.413 0.422 30 50 FCEA CNC(=O)Cc1nc([C@@H]2CCc3ncnn3C2)n(-c2ccc(C#N)cc2)n1 1857670084 PDCMCCRUDKAHCY-CYBMUJFWSA-N 362.397 0.749 30 50 FCEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(CC1)C[C@@H](C(=O)O)N(C)C2 91908086 OMAVTXOAHSPAQY-AWEZNQCLSA-N 358.398 0.566 30 50 FCEA 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 197677803 SDHTXBWLVGWJFT-LGFNNSGGSA-N 364.438 0.376 30 50 FCEA biogenic,in-vitro COc1nccc(N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)c1C#N 92107771 LZXWSEHYNMNTEH-GTNSWQLSSA-N 359.386 0.466 30 50 FCEA C=CCn1c(=O)c2c(nc3n(CC(=O)OCC)c(C)c(C)n23)n(C)c1=O 10233724 QPJXNLVVUKKFOR-UHFFFAOYSA-N 359.386 0.515 30 50 FCEA CS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 39140048 UCVIKCGVGWBTTI-GFCCVEGCSA-N 374.390 0.964 30 50 FCEA CCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 100736731 NIXLFIZIZPZFRZ-GRSHGNNSSA-N 356.386 0.995 30 50 FCEA CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O 255999967 RQWIFFZBWFOWSZ-RNPDWPAJSA-N 374.411 0.753 30 50 FCEA O=C(NC/C(O)=N/C[C@@H]1CS(=O)(=O)CCO1)c1ccc2c(c1)CCC2 329095326 XWSVQWXOUABCOS-OAHLLOKOSA-N 366.439 0.675 30 50 FCEA C#CCCC1(CCC(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)N=N1 2325894924 YGSIRZJMVRRDDM-UHFFFAOYSA-N 354.370 0.926 30 50 FCEA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C1 1875372144 XUUPLTDTWZMGRO-CABCVRRESA-N 368.441 0.810 30 50 FCEA Cc1nc(N=C2NCN(CCN3CCOCC3)CN2)nc2c(C)cccc12 19236726 ZUHMBCQGKZNQCK-UHFFFAOYSA-N 369.473 0.976 30 50 FCEA Cc1nnnn1CCC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1 223365882 MZULJCBPESQSGK-HZPDHXFCSA-N 356.386 0.596 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCc3c(nc(N)[nH]c3=O)C2)cc1 71775920 QFBSCRCOZHXSHR-UHFFFAOYSA-N 352.394 0.673 30 50 FCEA N#Cc1ccc(N2CCN(Cc3ccccc3S(N)(=O)=O)CC2)nc1 225520746 JYNXEIVIFNCUBA-UHFFFAOYSA-N 357.439 0.923 30 50 FCEA N#Cc1cccnc1N1CCC(NC(=O)[C@H]2CCC(=O)NC(=O)N2)CC1 299769901 OMAQJLYECBEDQT-CYBMUJFWSA-N 356.386 0.026 30 50 FCEA C=CC[C@]1(NC(=O)[C@H](NS(C)(=O)=O)C(C)C)CCN(C(=O)C=C)C1 1875388292 VCNRHODSHAAJDE-ZBFHGGJFSA-N 357.476 0.410 30 50 FCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(OC)c(O)c1 4689593 OUEJNWLWNRBCLU-GIJQJNRQSA-N 351.359 0.621 30 50 FCEA CCC#CCN1C[C@@H](NC(=O)c2ccn(C)c(=O)c2)C[C@H]1C(=O)NCC 96139571 LJDPOUBWUKGVBL-HOTGVXAUSA-N 358.442 0.108 30 50 FCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cccc4c3OCC4)C[C@@H]2C1=O 215255689 SMVNDXRGUQNZNQ-KUHUBIRLSA-N 356.378 0.793 30 50 FCEA COc1ccc(CN2C[C@@H](O)[C@H](N(C)Cc3nnc(C)o3)C2)cc1C#N 328643564 RKPSGWKUDZQBBA-HZPDHXFCSA-N 357.414 0.935 30 50 FCEA CCn1cc(CN2CCn3nc(CNC(=O)COC)cc3C2)cc1C#N 426409275 ZXUGMMKILXHGMM-UHFFFAOYSA-N 356.430 0.855 30 50 FCEA N/C(=N/OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nonc1N 4602675 BCUVBXYMPGCSHY-UHFFFAOYSA-N 360.252 0.826 30 50 FCEA [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 31372784 KTMLKBFMGWQTEK-UUOKFMHZSA-N 370.222 0.124 30 50 FCEA Cc1cccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1C#N 408423647 ARFVGSLCSDMPDV-HNNXBMFYSA-N 363.439 0.879 30 50 FCEA N#Cc1ccc(CN2CC[C@H](NC(=O)N3CC[C@@H]4CNC[C@@H]4C3)C2=O)cc1 333560505 LGQNMTKNJIDPJQ-KURKYZTESA-N 367.453 0.910 30 50 FCEA CS(=O)(=O)NCCC(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565531398 UCWDEFJQIGTRGB-GJZGRUSLSA-N 367.427 0.150 30 50 FCEA C#CCNC(=O)[C@@H](NC(=O)NCc1ccc(CN2CCCC2)cc1)[C@@H](C)O 426521232 MGXXOCNNPAFFGE-QAPCUYQASA-N 372.469 0.580 30 50 FCEA C=CCOc1ccccc1C(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1 1616076345 HUMUYZKDTPFSFC-HIFRSBDPSA-N 368.455 0.576 30 50 FCEA COCCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 4786284 IJBIQUYJTJPJPZ-KEBDBYFISA-N 372.385 0.611 30 50 FCEA CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO 13786898 NCAQDGYDADRSGW-UJJPUTLFSA-N 368.397 0.917 30 50 FCEA CCn1nccc1N1CCC[C@@H](NS(=O)(=O)c2ccc(C#N)nc2)C1=O 275209622 ASABQIWFAFZRDU-CQSZACIVSA-N 374.426 0.644 30 50 FCEA Cn1cc([C@@H]2CN(S(=O)(=O)c3cccc(F)c3C#N)C[C@H]2CO)cn1 328621970 IDDOTOWQLXXFKC-JSGCOSHPSA-N 364.402 0.827 30 50 FCEA C=C(C)Cn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C 12516440 NAZUHTGOAXUEHD-UHFFFAOYSA-N 370.413 0.864 30 50 FCEA CN(CCO)Cc1nnc(C2CCN(c3ccc(C#N)cn3)CC2)n1C 77516023 MWCKHQCJYGPKIP-UHFFFAOYSA-N 355.446 0.890 30 50 FCEA [N-]=[N+]=NCCOCCOCCOCCOC(=O)ON1C(=O)CCC1=O 725239494 RIGURCMIYKOKGN-UHFFFAOYSA-N 360.323 0.564 30 50 FCEA CCCn1c(N/N=C\c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 71782643 CRHWWCUGXNYGEF-ZDLGFXPLSA-N 356.386 0.995 30 50 FCEA N#Cc1ncn(C2CCN(C(=O)[C@@H]3COCCN3C3CCCC3)CC2)n1 369148104 PRANODRXQCSJBZ-INIZCTEOSA-N 358.446 0.957 30 50 FCEA C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](CC)C(=O)N(C)C)c1 95498008 ZVXLJQPEBWCFHO-CQSZACIVSA-N 353.444 0.748 30 50 FCEA CC(=O)N1CC(=O)N/C(=C\c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1=O 221519408 TUMVVHGMRHCOCY-GDNBJRDFSA-N 370.214 0.832 30 50 FCEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(CC#N)cc3)C[C@H]2CO)cn1 328618927 FFGNKCNIDJGZJN-RDJZCZTQSA-N 360.439 0.883 30 50 FCEA CCS(=O)(=O)N1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 952979600 OOTPYHVGBPSWIJ-UHFFFAOYSA-N 364.467 0.917 30 50 FCEA N#Cc1cccnc1N1CCN(C(=O)[C@H]2CCCCn3nnnc32)CC1 97773044 FYICISGJTQTMGY-AWEZNQCLSA-N 352.402 0.556 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(S(=O)(=O)N1CCCC1)CCN2C 92099325 CRCGEUSWBZYCOW-KRWDZBQOSA-N 370.519 0.512 30 50 FCEA COC(=O)c1ncc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1F 2325863173 YGSFHNKLEJWFLH-UHFFFAOYSA-N 360.330 0.902 30 50 FCEA COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 13132451 RZENNCIJOYPOFO-CYBMUJFWSA-N 357.326 0.491 30 50 FCEA C#CCN(Cc1cccnc1)C(=O)[C@@H]1Nc2ccccc2S(=O)(=O)N1 2325744777 WXAHEIJDQQNQBV-MRXNPFEDSA-N 356.407 0.774 30 50 FCEA N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@@]2(O)CCOC2)CC1 334039682 NZGRVDFFKNSTIE-LJQANCHMSA-N 352.394 0.906 30 50 FCEA C=CCCn1cc(C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)nn1 424582740 KIMPEGAZKBVJOX-UHFFFAOYSA-N 367.417 0.563 30 50 FCEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCn2nc([C@H](O)C3CC3)cc2C1 222883360 NFZJFHVNVAUDNX-MRXNPFEDSA-N 353.382 0.851 30 50 FCEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/[C@H]2CCN(C3CC3)C2)cn1 328640193 XHSKYMJATFCKOO-ZFWWWQNUSA-N 367.475 0.342 30 50 FCEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCn2nc([C@@H](O)C3CC3)cc2C1 222883301 NFZJFHVNVAUDNX-INIZCTEOSA-N 353.382 0.851 30 50 FCEA COCC(=O)NCc1cc2n(n1)CCN(Cc1ccc(C#CCO)cc1)C2 426567085 OMIDDQNYLXTTRB-UHFFFAOYSA-N 368.437 0.505 30 50 FCEA N#Cc1cc(CN2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)c[nH]1 1565527017 XEIQJRKGMLEVTA-CABCVRRESA-N 358.427 0.164 30 50 FCEA N#Cc1ccc(N2CCC(C(=O)N3CCNC(=O)[C@@H]3C3CC3)CC2)nc1 1875296341 RHEPRXOFBDIXKV-KRWDZBQOSA-N 353.426 0.907 30 50 FCEA CSCC[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CS)cc1)C(=O)O 13586733 QZVAZQOXHOMYJF-RYUDHWBXSA-N 371.484 0.818 30 50 FCEA in-vitro 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 254384828 LKXKJKDNLIJLKB-STNLXEAWSA-N 364.401 0.599 30 50 FCEA N#CC[C@@]1(O)CCN(C(=O)C[C@H]2Cn3c(nc4ccccc43)NC2=O)C1 2325871002 YLJIWBLPXVGTMY-KPZWWZAWSA-N 353.382 0.872 30 50 FCEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2ccnn2CCO)cc1 218628206 YDXIOCBSIIZLDS-NVXWUHKLSA-N 356.382 0.713 30 50 FCEA COCCCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)ccn2)CC1 288346798 WBIXFHKGUJECAU-UHFFFAOYSA-N 352.416 0.077 30 50 FCEA Cn1c(/N=C/c2cc(Br)ccc2O)c(N)c(=O)n(C)c1=O 8375513 UNXZFSXWOWYUCQ-OMCISZLKSA-N 353.176 0.885 30 50 FCEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCOCC)c(=O)n2C 12516383 XZMKEMBKMPPLHI-UHFFFAOYSA-N 372.429 0.922 30 50 FCEA C=CCN1C[C@@H](C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)CC1=O 65489875 IQVRMGQQGJWJLR-AWEZNQCLSA-N 365.455 0.588 30 50 FCEA CCS(=O)(=O)NC1CCN(/C(O)=N/Cc2ccc(OC)nc2)CC1 330471378 CCOMATFMLGCRKC-UHFFFAOYSA-N 356.448 0.908 30 50 FCEA CN1C(=O)CO[C@@H](C(=O)N2CCc3c(C#N)cccc32)[C@H]1c1cnn(C)c1 333737948 LXJNSTDCVYQVTE-QZTJIDSGSA-N 365.393 0.779 30 50 FCEA C=C[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@H]1CNC(=O)c1cnn(C)c1C 964087593 SCFOHQBGUYTRCC-FMKPAKJESA-N 362.430 0.277 30 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C=CCN1C[C@@H](C(=O)NCC2CCN(c3cnn(C)c(=O)c3)CC2)CC1=O 65426225 OCTKZXOFNPLLKJ-HNNXBMFYSA-N 373.457 0.147 30 50 FCEA CN(Cc1nccc(N)n1)[C@H]1CCCN(/C(O)=N/CCn2cccn2)CC1 328628854 HQSQQZIIFZUVEB-HNNXBMFYSA-N 372.477 1.156 30 50 FCEA N#Cc1c[nH]c(N2CCCN(C(=O)CCc3ccncc3)CC2)nc1=N 1772814345 UKUGSHOFEYPXIB-UHFFFAOYSA-N 351.414 0.827 30 50 FCEA C#CCCC1(CCNC(=O)c2cc(C)c3c(=O)n(C)c(=O)n(C)c3n2)N=N1 2325893690 SHWQZPWQEOGBSP-UHFFFAOYSA-N 368.397 0.636 30 50 FCEA C#CCNC(=O)[C@@H](NC(=O)c1ccc(-c2noc(C3CC3)n2)cc1)[C@@H](C)O 426427897 HBJUIECYANXYFH-ABAIWWIYSA-N 368.393 0.843 30 50 FCEA CN1CCC(O)(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)CC1 219606840 UIFQWKQWXWRUNB-IAGOWNOFSA-N 359.426 0.667 30 50 FCEA Cn1cc(N2CC[C@@H](/N=C(/O)C(C)(C)S(=O)(=O)C3CC3)C2=O)cn1 328806887 LFSAZCJZENTCBR-GFCCVEGCSA-N 354.432 0.838 30 50 FCEA CC[C@H](/N=C(/O)N1CCS(=O)(=O)CC[C@@H]1C)C(=O)N1CCOCC1 330282265 AMVRWZVXSYUFMJ-STQMWFEESA-N 361.464 0.047 30 50 FCEA O=C(N[C@H]1CCN(Cc2ccc(C#CCO)cc2)C[C@@H]1O)c1cnccn1 1565514524 IIXGPHADCXHGHW-HKUYNNGSSA-N 366.421 0.186 30 50 FCEA C=CCCn1cc(C(=O)N2CC[C@@H](N(CC)C(=O)[C@H]3CCOC3)C2)nn1 1775997183 XMLDEMVQJCOCSB-LSDHHAIUSA-N 361.446 0.954 30 50 FCEA C[C@]1(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCS(=O)(=O)C1 1875256444 ASKLUTPASHPLLH-KRWDZBQOSA-N 362.455 0.863 30 50 FCEA Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccccn2)cc1 5014146 ATAOJLWLZIWXIZ-UHFFFAOYSA-N 362.411 0.874 30 50 FCEA Cc1cc(N2C[C@H]3COCC[C@]3(C(=O)N3CCOCC3)C2)c(C#N)cn1 888101098 BIQKTSROPQJZJP-LPHOPBHVSA-N 356.426 0.963 30 50 FCEA CN1C[C@@H](O)[C@H](CC(=O)N2CCN(Cc3ccc(C#N)cc3)C(=O)C2)C1 1875403136 QSGPIIJXVIIROK-IAGOWNOFSA-N 356.426 0.042 30 50 FCEA CCn1cc(C(=O)NC[C@]2(F)C[C@@H](N=c3nc(C#N)[nH]cc3C)C2)nn1 1875407281 WOPIQFFKXNVCLY-AITUWYQGSA-N 358.381 0.403 30 50 FCEA N#Cc1ccc(N2CCC(C(=O)N3CCNC(=O)[C@H]3C3CC3)CC2)nc1 1875296342 RHEPRXOFBDIXKV-QGZVFWFLSA-N 353.426 0.907 30 50 FCEA CC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cccc(C#CC(C)(C)O)c1 67946721 LDLQOAOIPBQMAX-SJORKVTESA-N 357.454 0.875 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1c[nH]c(=O)cn1)CCN2C 91621148 AYXVQORCHSWXNV-SFHVURJKSA-N 359.430 0.095 30 50 FCEA Cc1ccc(NC(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)cc1C#N 299760938 SBPGEFDCAJXUPL-CQSZACIVSA-N 352.416 0.649 30 50 FCEA COC(=O)[C@]1(C(=N/O)/C(=N\O)[C@]2(C(=O)OC)CCCC2=O)CCCC1=O 6145294 CZZWHXMPZMJNCG-MCIYFUDISA-N 368.342 0.472 30 50 FCEA N#Cc1ccc(C(=O)N2CCCN(C(=O)CN3CCOC3=O)CC2)cc1 1772709511 HWFQOTACZCWWDG-UHFFFAOYSA-N 356.382 0.685 30 50 FCEA C=CCN1CCCN(C(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 2325782366 SIEVQUHGYWVLJF-OAHLLOKOSA-N 350.444 0.437 30 50 FCEA CS(=O)(=O)NCC/N=C(/O)NC1CCN(Cc2ccncc2)CC1 330452431 AQYOAQUAJSTVSU-UHFFFAOYSA-N 355.464 0.099 30 50 FCEA O=C(O)COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4802055 JCCGPQKVJVFHJL-UWJMNNEMSA-N 351.340 0.546 30 50 FCEA N/C(=N/OC(=O)c1ccccc1I)c1nonc1N 5008699 TZPQNLNEHHPPSQ-UHFFFAOYSA-N 373.110 0.734 30 50 FCEA CCn1nc(C)c(NC(=O)CN2CCN(c3nccnc3C#N)CC2)c1C 65397038 LIIMEVZLLNPBID-UHFFFAOYSA-N 368.445 0.942 30 50 FCEA C#CCCC1(CCNC(=O)c2nc(S(N)(=O)=O)c3ccccn23)N=N1 2325887357 KGOIMUWIVBBDBW-UHFFFAOYSA-N 360.399 0.677 30 50 FCEA CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O 255999965 RQWIFFZBWFOWSZ-NFWSPEMXSA-N 374.411 0.753 30 50 FCEA C[C@@H](C(=O)N1CCCN(c2cc(C#N)ccn2)CC1)N1CCN(C)CC1 1772806510 YZAHOHWOOWRZIN-INIZCTEOSA-N 356.474 0.628 30 50 FCEA CN(C)C(=O)N1CC[C@]2(O)CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1 91933382 NYAYBWTZFCNNPA-TZIWHRDSSA-N 371.481 0.971 30 50 FCEA CCS(=O)(=O)NCC(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1 278533676 ZHWZFTZUKFXYRD-UHFFFAOYSA-N 370.862 0.800 30 50 FCEA C=CCN1C[C@H](C(=O)N2CCCN(Cc3nnc(C)s3)CC2)CC1=O 1772706569 UBYJZKIVALGMIK-CQSZACIVSA-N 363.487 0.915 30 50 FCEA CC(C)(O)C#Cc1cccc(C(=O)N2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)c1 1704302793 CTXOUJGQNJLJIJ-KDURUIRLSA-N 357.362 0.811 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccc(O)nn1)CCN2C 91662937 MDYYXVMWQRNMFH-SFHVURJKSA-N 359.430 0.507 30 50 FCEA COc1ccc(NC(=O)N2CCC3(CC2)N=C(N(C)C)NC3=O)cc1C#N 96180675 CPTQZYDRCSFICH-UHFFFAOYSA-N 370.413 0.981 30 50 FCEA O=C(O)CCOCCOCCOCCOCCOCCOCCS 96503489 RSFZNXGXOCUHLT-UHFFFAOYSA-N 370.464 0.491 30 50 FCEA in-vitro C=CCO[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 5495607 DSVHSWFFLIBKNN-LJIZCISZSA-N 374.342 0.230 30 50 FCEA C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCC(COC)CC1 952961185 UQTIGVPUXUPVJR-CQSZACIVSA-N 366.505 0.265 30 50 FCEA Cn1nc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)ccc1=O 826779304 RLZCKEGSOFMWSD-HZPDHXFCSA-N 354.366 0.618 30 50 FCEA N#Cc1ccc(=NCC23CCC(CNC(=O)[C@@H]4C[C@H]4F)(CC2)OC3)[nH]n1 1875408405 VPVVIEMDVYBPRS-JDPPGYRCSA-N 359.405 0.986 30 50 FCEA C=CCN1C[C@@H](C(=O)N2CCc3c(ncnc3N3CCOCC3)C2)CC1=O 72153064 RAOFKFLFDWIKLI-AWEZNQCLSA-N 371.441 0.232 30 50 FCEA C#CCN(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CC1 273982181 AIGGAEWWJFHQLU-UHFFFAOYSA-N 361.423 0.045 30 50 FCEA CNS(=O)(=O)c1cc(/C(O)=N/[C@H]2C(=O)OCC2(C)C)ccc1OC 328591960 IDWKCLDIIOHTRI-LBPRGKRZSA-N 356.400 0.860 30 50 FCEA Cc1nc(C#N)cc(N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H]2CCN(C)C2=O)n1 1875405997 UPAPCZXHFRSXDN-QEJZJMRPSA-N 354.414 0.315 30 50 FCEA CN1CCN(C)[C@@H](C/N=C(/O)NCC2(N3CCOCC3)CCCCC2)C1 329452144 NFJRSTDDJBTORC-KRWDZBQOSA-N 367.538 0.771 30 50 FCEA N#Cc1cccnc1N1CCN(C(=O)c2ccc(OCC(N)=O)cc2)CC1 55074570 SVQRMTJRXLAZPT-UHFFFAOYSA-N 365.393 0.780 30 50 FCEA CCn1cc(CN2CCOC[C@H]2CC(=O)N2CCC(O)CC2)cc1C#N 72421367 SBYJCWDNCKHMEH-QGZVFWFLSA-N 360.458 0.954 30 50 FCEA CO[C@H]1C[C@@H](CN2CCCC2)N(/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)C1 329696936 DTMXADHTJMHSTR-JYJNAYRXSA-N 373.519 0.910 30 50 FCEA C#CCOc1cc(C(=O)N2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)ccc1OC 1704312575 FXSDIKCMIXJSBJ-HDICACEKSA-N 359.334 0.709 30 50 FCEA O=C1NC(=S)NC(=O)C1=NNc1ccc(I)cc1 5595913 GFIRCEYVSNLJPC-UHFFFAOYSA-N 374.163 0.590 30 50 FCEA Cn1cc(CN(C/C(O)=N/C2CCCC2)[C@@H]2CCNC2)c(=O)n(C)c1=O 328608560 ZPKGZNJEYFUPLZ-OAHLLOKOSA-N 363.462 0.147 30 50 FCEA CCc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cccc(C#N)c3)C2)n1 328612958 QJNFKRZBLUYIDV-MRXNPFEDSA-N 362.411 0.927 30 50 FCEA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1cc(C#CCO)cs1)C2 1704314899 XOXPJPHNHJNBIK-GJZGRUSLSA-N 350.440 0.309 30 50 FCEA C=CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@H](N(C)C)[C@@H](O)C2)c1 95364446 LHHMMKVZJSKIAJ-HOTGVXAUSA-N 367.471 0.288 30 50 FCEA CCc1nc(N2CC(CNC(=O)C3(F)CC3)(C(N)=O)C2)c(C#N)cc1C 1875407684 FYYLBWKMCHBYMW-UHFFFAOYSA-N 359.405 0.734 30 50 FCEA 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 25725270 WPDITXOBNLYZHH-KAACEJSMSA-N 368.470 0.949 30 50 FCEA in-vitro CN1C(=O)N(C)C2(CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)C1=O 1506397363 SCUVCTGDOSSJMQ-UHFFFAOYSA-N 373.409 0.901 30 50 FCEA C=CCN1C[C@@H]2CN(c3cc(C)nc(N4CCOCC4)n3)C[C@]2(C(=O)O)C1 96150121 UNUGELVYVNXORO-DNVCBOLYSA-N 373.457 0.630 30 50 FCEA Cc1nc(C#N)cc(N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H]2CCN(C)C2=O)n1 1875405998 UPAPCZXHFRSXDN-SNPRPXQTSA-N 354.414 0.315 30 50 FCEA CS(=O)(=O)N1CCCn2nc(CNC(=O)c3cccc(C#N)c3)cc2C1 82092473 UGJWXWVEINSOGZ-UHFFFAOYSA-N 373.438 0.850 30 50 FCEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2 91493409 JQQWBCILNVDYFA-CYBMUJFWSA-N 357.476 0.341 30 50 FCEA CO/N=[N+](\O)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225399779 VUWZUSRBLZNPLK-UHFFFAOYSA-N 363.803 0.546 30 50 FCEA C[C@H]1CN(S(=O)(=O)c2cccnc2C#N)CC[C@H]1N1CCN(C)CC1 408375376 OLRIMFBQNAYGQB-GOEBONIOSA-N 363.487 0.600 30 50 FCEA N#CCCn1ncc(C(=O)N2CCO[C@@H](C(N)=O)C2)c1-c1ccccc1 225443462 PMKWPWMIAWZVOP-OAHLLOKOSA-N 353.382 0.790 30 50 FCEA COc1ccc([C@@H]2[C@H](C(N)=O)C(=O)N[C@](O)(c3ccccc3)[C@H]2C#N)cc1 239297088 DSWJQHRZDJVBDE-LJCCNALRSA-N 365.389 0.995 30 50 FCEA C=CCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 72441482 LKDDKIMVTXGIKI-UHFFFAOYSA-N 368.455 0.951 30 50 FCEA N#Cc1ccc(CN2CC[C@H](NC(=O)[C@H]3CCc4[nH]nnc4C3)C2=O)cc1 286119034 JJMMEMLYBFIQNO-HOCLYGCPSA-N 364.409 0.699 30 50 FCEA CCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C 33353096 UKLXLJMBGAICGD-UHFFFAOYSA-N 353.448 0.971 30 50 FCEA biogenic CN1C(=O)C[C@H](C(=O)O)C12CCN(Cc1ccc(C#CCO)s1)CC2 95385449 HJSGPDSONYHLSZ-OAHLLOKOSA-N 362.451 0.989 30 50 FCEA Cc1ccc2nc(N=C3NCN(CCN4CCOCC4)CN3)nc(C)c2c1 19220675 IVDATQNKKPBBBA-UHFFFAOYSA-N 369.473 0.976 30 50 FCEA CC1CCN(S(=O)(=O)CCCCS(=O)(=O)N(C)CC#N)CC1 253423057 FGXZTRWWIQLZIT-UHFFFAOYSA-N 351.494 0.613 30 50 FCEA O=C1CCC(c2cccs2)=C1CC(=O)N1CCN2CCNC(=O)[C@@H]2C1 65451603 LFRBUQIBSJDHRQ-AWEZNQCLSA-N 359.451 0.897 30 50 FCEA CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O 255999966 RQWIFFZBWFOWSZ-NVAJDRRBSA-N 374.411 0.753 30 50 FCEA C=C(C)Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 796598 YIMWCSRLXHSHSN-UHFFFAOYSA-N 369.425 0.998 30 50 FCEA Cc1cc(N2C[C@H]3COCC[C@@]3(C(=O)N3CCOCC3)C2)c(C#N)cn1 888101100 BIQKTSROPQJZJP-QFBILLFUSA-N 356.426 0.963 30 50 FCEA C#CCN(C)C(=O)C[C@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71589758 ZAYTWDNICLXLLT-HNNXBMFYSA-N 359.426 0.742 30 50 FCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)NC2CC2)o1 72426224 YZKIIAMBEYUOCZ-CQSZACIVSA-N 360.410 0.912 30 50 FCEA COc1cc(N=C(O)N[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)ccn1 329238486 LFGDVIYDDPFHEF-DOMZBBRYSA-N 355.416 0.962 30 50 FCEA N#Cc1ccc(S(=O)(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c(Cl)c1 1857708642 FFYLSGKXNYWDCL-HIFRSBDPSA-N 367.814 0.933 30 50 FCEA CCN(Cc1nnc(C)o1)[C@@H]1CN(c2nnc(C)c(C)c2C#N)C[C@H]1O 328652357 WJWJPTBBUPTFGZ-HUUCEWRRSA-N 357.418 0.728 30 50 FCEA C#CCCC1(CCC(=O)N2CCC(CCNS(N)(=O)=O)CC2)N=N1 1875381793 HXLHFNCYCVGEDH-UHFFFAOYSA-N 355.464 0.764 30 50 FCEA Cc1nc(N=C2NCN(CCN3CCOCC3)CN2)nc2ccccc12 19324129 HZRAWTNRMGHLQS-UHFFFAOYSA-N 355.446 0.668 30 50 FCEA CCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 216187142 GHEUHVCGMHDLDT-XLAORIBOSA-N 350.520 0.639 30 50 FCEA C=C(C)CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2CCS(=O)(=O)C2)C[C@H](O)C1 2325878040 CGUUVAZKFDDTHH-RRFJBIMHSA-N 372.487 0.246 30 50 FCEA C#CCCC1(CCNC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)N=N1 2325893576 GCSOKCJKUGMFMK-ZSLBOAEBSA-N 358.398 0.619 30 50 FCEA N#C[C@@H]1CCCN1C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CNC(=O)C(F)(F)F 2325898508 HXJPMZQNGASHHC-NOHGZBONSA-N 372.347 0.559 30 50 FCEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](c2nccn2CC(N)=O)C1 95518942 QHLOHQGQDNNYOG-GFCCVEGCSA-N 368.397 0.669 30 50 FCEA NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 20149785 DVOOVQJGFPBVPU-UHFFFAOYSA-N 354.413 0.450 30 50 FCEA COCCN1C(=O)C[C@@H](CNc2cnc(C#N)cn2)[C@@H]1c1cnn(C)c1 275292613 LUSWMPFVTOSHOD-YVEFUNNKSA-N 355.402 0.730 30 50 FCEA N#Cc1ccc(=NCC23CCC(CNC(=O)[C@H]4C[C@@H]4F)(CC2)OC3)[nH]n1 1875408404 VPVVIEMDVYBPRS-DIOPXHOYSA-N 359.405 0.986 30 50 FCEA COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)c(OC)c1OC 15319214 RYMNKCAFNMMHNN-PVAVHDDUSA-N 370.365 0.901 30 50 FCEA O=C(CN1CCCC1=O)N/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16133826 PMFSRUHIHKEDPH-UHFFFAOYSA-N 350.291 0.597 30 50 FCEA Cc1ccc(NC(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)cc1C#N 299760935 SBPGEFDCAJXUPL-AWEZNQCLSA-N 352.416 0.649 30 50 FCEA Cc1cc(N2C[C@@H]3COCC[C@@]3(C(=O)N3CCOCC3)C2)c(C#N)cn1 888101101 BIQKTSROPQJZJP-VQIMIIECSA-N 356.426 0.963 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)c3onc4ccccc34)C[C@H]2C1=O 72438865 WFQCIMYLVGRCNY-KPZWWZAWSA-N 355.350 0.999 30 50 FCEA N#C[C@@H]1CN(C(=O)CN2CCN(c3ccccn3)CC2)CCN1C1CC1 369762399 IFHYUEOVKOBPIR-QGZVFWFLSA-N 354.458 0.402 30 50 FCEA C=CC(=O)N(CC)CC(=O)N1CCN(c2nc(Cl)c(C#N)n2C)CC1 1875380101 FMADTLIXZADDOM-UHFFFAOYSA-N 364.837 0.628 30 50 FCEA CN(C)C(=O)N1CCCn2nc(CNC(=O)c3ccc(C#N)nc3)cc2C1 82096399 FRNRBLBFBTXPKG-UHFFFAOYSA-N 367.413 0.967 30 50 FCEA CC(C)Cn1[nH]c(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1=O 929726309 RKJNNQXMBSCBIT-UHFFFAOYSA-N 368.441 0.990 30 50 FCEA C=CCCn1cc(C(=O)N2CC[C@H](N(CC)C(=O)[C@H]3CCOC3)C2)nn1 1775997180 XMLDEMVQJCOCSB-GJZGRUSLSA-N 361.446 0.954 30 50 FCEA CN(C[C@@H]1CN(C(O)=Nc2ccccn2)CCO1)c1nccn(C)c1=O 328638111 OWWJRXPNASVBGW-CYBMUJFWSA-N 358.402 0.558 30 50 FCEA C#CCN(CC=C)C(=O)Cn1nnnc1CN1CCc2ccccc2C1 15076334 MXZSVIMJGRYNGF-UHFFFAOYSA-N 350.426 0.879 30 50 FCEA N#Cc1c(CN2CCN([C@]3(C(N)=O)CCOC3)CC2)cn2ccccc12 886080313 VUWFOEYGVKAQOH-LJQANCHMSA-N 353.426 0.573 30 50 FCEA CN1CCC(O)(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)CC1 1565511092 UIFQWKQWXWRUNB-IRXDYDNUSA-N 359.426 0.667 30 50 FCEA C=CC(=O)N1CCC(C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)CC1 1875372189 YXBBFMXEWCDHID-AWEZNQCLSA-N 368.441 0.810 30 50 FCEA N#Cc1cnn(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2N(C(=O)c2ccon2)C3)c1 1875406460 DZCDZCNDKNASQZ-KCPJHIHWSA-N 354.370 0.552 30 50 FCEA CO/N=[N+](\O)CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225399965 DRWMBLJCGKTVHM-UHFFFAOYSA-N 361.375 0.422 30 50 FCEA C[C@@H]1CN(S(=O)(=O)c2cccnc2C#N)CC[C@H]1N1CCN(C)CC1 408375375 OLRIMFBQNAYGQB-GDBMZVCRSA-N 363.487 0.600 30 50 FCEA Cn1c(Cn2cccn2)nnc1[C@H]1C[C@@H](NC(=O)c2cc(C#N)c[nH]2)C1 244811449 SCVRUNRYSIYVPN-BETUJISGSA-N 350.386 0.936 30 50 FCEA COCCN1C(=O)C[C@@H](CNc2ccc(C#N)nn2)[C@@H]1c1cnn(C)c1C 328608869 BNIFZMRPKIMTDM-SCLBCKFNSA-N 369.429 1.038 30 50 FCEA C[C@@H]1CN(/C(O)=N/CCCN2C(=O)CN=C2O)CCN1CC(F)(F)F 330514930 HOEGFEHXSKIVGQ-SNVBAGLBSA-N 365.356 0.615 30 50 FCEA COc1nccc(N2CC[C@@H](NC(=O)c3ccccn3)[C@H](O)C2)c1C#N 77421915 LZHZWYCDTKRMQE-CZUORRHYSA-N 353.382 0.726 30 50 FCEA C#CCCC1(CCNC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)N=N1 2325893575 GCSOKCJKUGMFMK-RYMFRWLXSA-N 358.398 0.619 30 50 FCEA CN(C[C@@H]1CCCN(C/C(O)=N/CC(=O)N2CCCC2)C1)S(C)(=O)=O 329072893 ONIKRQPHDJUXCQ-AWEZNQCLSA-N 374.507 0.169 30 50 FCEA CCN1CCO[C@@H](CNC(=O)c2ccnc(C#N)c2)[C@@H]1c1nccn1C 886079293 DXGKVDZZVXRDQI-JKSUJKDBSA-N 354.414 0.879 30 50 FCEA Cc1ccc(N/N=C2\C(=O)Sc3nc4c(c(=O)n(C)c(=O)n4C)n32)cc1 5351103 HHJPYONVXYVTBH-XDHOZWIPSA-N 370.394 0.648 30 50 FCEA COCCN1CCN(C(=O)c2ccc(C#N)cc2)[C@H]2CS(=O)(=O)C[C@H]21 82109509 ZTIBGYFSAOSGSX-CVEARBPZSA-N 363.439 0.128 30 50 FCEA C=CCN1C[C@@]2(C(=O)O)CN(c3cc(C(=O)NC4CC4)ccn3)C[C@H]2C1=O 77523019 CRRSZVVYTVMVGB-IFXJQAMLSA-N 370.409 0.509 30 50 FCEA CCOc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-] 2937088 JOZWLNKQKNEWMW-FRKPEAEDSA-N 360.334 0.045 30 50 FCEA CCn1nccc1[C@@H]1OCC[C@H]1CNc1c(C#N)c(=O)n(C)c(=O)n1C 275365983 BNZASDYOZOJLPS-SMDDNHRTSA-N 358.402 0.362 30 50 FCEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@H]1Oc1ccccn1 220497310 QKUHHINHLVJAIG-HUUCEWRRSA-N 354.366 0.916 30 50 FCEA C#CCC1(C(=O)NCC2CN(C(=O)c3ccc(Cn4ccnn4)o3)C2)CC1 2325827999 WDWVQEFCBONYJM-UHFFFAOYSA-N 367.409 0.911 30 50 FCEA CN(C)[C@H](/C(O)=N/[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C)c1cncn1C 328989965 HZHTYZOPAFNBIA-LYRGGWFBSA-N 359.434 0.685 30 50 FCEA Cn1cc(CN(C/C(O)=N/C2CCCC2)[C@H]2CCNC2)c(=O)n(C)c1=O 328608559 ZPKGZNJEYFUPLZ-HNNXBMFYSA-N 363.462 0.147 30 50 FCEA COCC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 95370684 BOEILVSNVGUVHC-INIZCTEOSA-N 371.441 0.487 30 50 FCEA C=CCOC[C@H](O)Cn1c(NCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 170624260 GQUUNGSSGHGMIU-LLVKDONJSA-N 351.407 0.055 30 50 FCEA COc1nccc(N2CCN(C3CCN(C)CC3)[C@@H](CCO)C2)c1C#N 72432938 SGEPALPBEFQXMJ-INIZCTEOSA-N 359.474 0.929 30 50 FCEA Cn1cc(C[C@H](O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 489181292 IBZZHYPVRNMTEL-IRXDYDNUSA-N 367.409 0.112 30 50 FCEA C=CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(=O)NC1=S 12343740 UPNSWBHJXLRQLB-YBEGLDIGSA-N 368.396 0.131 30 50 FCEA N#Cc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 72436351 LDDUYGSRAXYCKD-SJORKVTESA-N 359.451 0.892 30 50 FCEA Cn1[nH]c(=NC(=O)NCCS(=O)(=O)NC2CCCCC2)cc1C#N 2325852136 UPPNGRZPYFTBIJ-UHFFFAOYSA-N 354.436 0.087 30 50 FCEA C#CCCC1(CCNC(=O)CCc2nc3c(O)nc(=O)n(C)c3[nH]2)N=N1 2325887354 JXUADPTZBWFDAV-UHFFFAOYSA-N 357.374 0.377 30 50 FCEA CC(=O)N1CCC(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)CC1 82097403 FZDPODMLXSEFGW-UHFFFAOYSA-N 354.410 0.992 30 50 FCEA CCOC(=O)C12COC(CSc3nc(=O)n4ncc(C#N)c4[nH]3)(C1)C2 2325863423 JEGPATCEYQIELH-UHFFFAOYSA-N 361.383 0.494 30 50 FCEA CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 3995955 KOCIMZNSNPOGOP-IWCJZZDYSA-N 361.402 0.021 30 50 FCEA in-vitro CN(CC#N)S(=O)(=O)c1cc(Br)cc2c1OCCNC2=O 864097095 ZKDNVJPUBWKTCQ-UHFFFAOYSA-N 374.216 0.715 30 50 FCEA CC1(C)OB(c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)OC1(C)C 1857787281 DPCMXGPEAGHINA-AWEZNQCLSA-N 370.214 0.747 30 50 FCEA C=CCN1C[C@H](C(=O)NCC2CCN(c3cnn(C)c(=O)c3)CC2)CC1=O 65426223 OCTKZXOFNPLLKJ-OAHLLOKOSA-N 373.457 0.147 30 50 FCEA COCCOCCOCCOCCOCCOCCOCCS 44583772 PVSKDHZQTUFAEZ-UHFFFAOYSA-N 356.481 0.662 30 50 FCEA in-vitro C=CCN1C[C@@]2(C(=O)O)CN(CC(=O)N3CCc4ccccc43)C[C@H]2C1=O 77440929 GRTAGWPWFLSJGL-YWZLYKJASA-N 369.421 0.607 30 50 FCEA CO[C@@H]1C[C@H](CN=c2cc[nH]cc2C#N)N(c2cc(N(C)C)ncn2)C1 952886543 BSUQSOABTDVVHG-HUUCEWRRSA-N 353.430 0.937 30 50 FCEA Cn1cc(C[C@@H](O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 489181291 IBZZHYPVRNMTEL-IAGOWNOFSA-N 367.409 0.112 30 50 FCEA C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1 1772572767 FAXXYODRCHXHTQ-HUBLWGQQSA-N 372.347 0.475 30 50 FCEA CN1CCN(CC(=O)NC2(C#N)CCN(Cc3ccccc3)CC2)CC1=O 333391388 ZIOLQALKUMXNPS-UHFFFAOYSA-N 369.469 0.435 30 50 FCEA C#CCCC1(CCC(=O)NCCN=c2nn[nH]n2-c2ccccc2)N=N1 2325894668 HCXQCNNYZFKGOR-UHFFFAOYSA-N 352.402 0.968 30 50 FCEA Cc1c(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)cc(C#N)n1C 1073352376 RYWBUZXSPKWKJS-HOCLYGCPSA-N 365.503 0.908 30 50 FCEA CN(C[C@H]1CN(C(O)=Nc2cccnc2)CCO1)c1nccn(C)c1=O 328636213 NYGYNZSPKKZHSI-AWEZNQCLSA-N 358.402 0.558 30 50 FCEA CN(C)[C@@H](/C(O)=N/[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C)c1cncn1C 328989964 HZHTYZOPAFNBIA-HFBAOOFYSA-N 359.434 0.685 30 50 FCEA CO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](OC)[C@@H]1OS(C)(=O)=O 257347340 FLEHMJRFVFPMEQ-BKQXGZDCSA-N 374.411 0.832 30 50 FCEA Cc1ccc(C#N)c(N2C[C@@H]3COCC[C@]3(C(=O)N3CCOCC3)C2)n1 888101119 GNOZGAMDSZNVCX-APWZRJJASA-N 356.426 0.963 30 50 FCEA O=C(ON1C(=O)CCC1=O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1 138593272 YIFNMIBSDHKPPS-UHFFFAOYSA-N 360.278 0.128 30 50 FCEA C[C@H](C(=O)N1CCCN(c2cc(C#N)ccn2)CC1)N1CCN(C)CC1 1772806511 YZAHOHWOOWRZIN-MRXNPFEDSA-N 356.474 0.628 30 50 FCEA CN1C(=O)CC[C@H](CNC(=O)c2ccc(C#N)n2C)[C@H]1c1cnn(C)c1 886081933 IONXGUXVESIAGF-PXAZEXFGSA-N 354.414 0.970 30 50 FCEA N#Cc1cc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccco2)c(N)nc1O 1875406886 OIJALBHKSSWLID-QWRGUYRKSA-N 353.338 0.573 30 50 FCEA N#Cc1cc(CC(=O)NC2CC(=O)NC(=O)C2)ccc1Br 2325802098 HMQZTWKIQXENOX-UHFFFAOYSA-N 350.172 0.785 30 50 FCEA C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccn1 4754288 YYDUTROASVFJMN-CPNJWEJPSA-N 370.417 0.386 30 50 FCEA C[C@@H]1COC[C@@](CO)(CNC(=O)C2CN(c3ccccc3C#N)C2)N1C 1875402411 FQRLONCFUCJSCS-KUHUBIRLSA-N 358.442 0.192 30 50 FCEA COC(=O)C1=C(C(C)=O)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 13132452 RZENNCIJOYPOFO-ZDUSSCGKSA-N 357.326 0.491 30 50 FCEA CC(C)(O)C#Cc1ccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1 216534713 JAIFBEKXOQWPCW-UHFFFAOYSA-N 353.426 0.885 30 50 FCEA N#Cc1ccc(S(=O)(=O)N[C@@H]2CCc3nnnn3CC2)cc1Cl 333820582 HNDUQGZQTLVWKP-SNVBAGLBSA-N 352.807 0.882 30 50 FCEA Cc1nnc(N2C[C@@H](C(=O)N3CCCn4nc(C#N)cc4C3)CC2=O)s1 1857723004 SJABOOUESNNCAQ-NSHDSACASA-N 371.426 0.700 30 50 FCEA Cc1c(CN2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)cc(C#N)n1C 91381226 UIHWQPGBXZMYMI-GOEBONIOSA-N 357.458 0.716 30 50 FCEA C#CCCC1(CCC(=O)N[C@@H]2CS(=O)(=O)N(C)C23CCNCC3)N=N1 2325901042 RMTNUHWMPWOTEO-CYBMUJFWSA-N 367.475 0.224 30 50 FCEA C=CCN1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1 67850563 QVGYKIUAJWRLKN-UHFFFAOYSA-N 371.484 0.584 30 50 FCEA N#C[C@H]1CN(C(=O)CN2CCN(c3ccccn3)CC2)CCN1C1CC1 369762398 IFHYUEOVKOBPIR-KRWDZBQOSA-N 354.458 0.402 30 50 FCEA CC1(C)OB(c2cncc(S(=O)(=O)N3CCOCC3)c2)OC1(C)C 202747525 DJZHQGHRODEJDJ-UHFFFAOYSA-N 354.237 0.402 30 50 FCEA in-vitro Cc1cc(N2CC[C@@H](/N=C(/O)c3ccc4nnc(O)n4c3)C2=O)n(C)n1 328907653 CHESNJBAFJWYPJ-LLVKDONJSA-N 355.358 0.587 30 50 FCEA C=CCn1c(C)cn2c3c(=O)n(CCC(=O)OCC)c(=O)n(C)c3nc12 4251038 SPXDZGGYHCWJTK-UHFFFAOYSA-N 359.386 0.597 30 50 FCEA COc1nc(C)nc(N(C)/C(O)=N/S(=O)(=O)N2CCCCCC2)n1 22779792 FWUWXPURHIMEFA-UHFFFAOYSA-N 358.424 0.660 30 50 FCEA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(C#N)cc3F)C[C@@H]12 1857740783 ZEROKUFBTJTQKN-CFVMTHIKSA-N 351.403 0.497 30 50 FCEA CO[C@@H]1C[C@@H](C(=O)N2CCNC(=O)CC2)CC[C@H]1Nc1ncccc1C#N 2100557656 YHMHXUZGGMVPDR-NUEKZKHPSA-N 371.441 0.897 30 50 FCEA C=CCn1cc(CN2CC[C@@]3(O)CCN(S(C)(=O)=O)C[C@H]3C2)cn1 91504865 MBLQYOVMOFJRRH-HZPDHXFCSA-N 354.476 0.287 30 50 FCEA COc1ccc(/N=C/NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 2867365 NDWQXXBTMKZAQM-UHFFFAOYSA-N 356.386 0.392 30 50 FCEA biogenic CC(C)c1ccc(C#N)c(N2CC[C@H](NS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1565514689 VEFWAHLGEKANPR-GJZGRUSLSA-N 367.475 0.412 30 50 FCEA C=CCN1CC[C@@]2(CCC1=O)CN(CC(=O)Nc1ccn(C)n1)CCN2C 95378284 HDBHTSKOUJJYAY-IBGZPJMESA-N 374.489 0.543 30 50 FCEA N#Cc1cccnc1N1CCN([C@@H]2CCN(C3CCOCC3)C2=O)CC1 370045161 KBKKAVJADBLSLW-QGZVFWFLSA-N 355.442 0.855 30 50 FCEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)cc1 91695290 RXUWAYVQAJHIGO-UHFFFAOYSA-N 354.410 0.888 30 50 FCEA C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CCOCC)n(C)c1=O 10387078 CEDUDVDXZOFRAA-GFCCVEGCSA-N 360.418 0.876 30 50 FCEA Cn1c(=O)c2c(-c3ccc4c(c3)OCO4)c(C#N)c(N)nc2n(C)c1=O 19683362 OXLXLGDVUAQZOP-UHFFFAOYSA-N 351.322 0.482 30 50 FCEA C=CCN(C)C(=O)c1ccc(S(=O)(=O)N[C@@H]2CCN(C)C2=O)cc1 91807436 XEISVVVFXMUDKU-CQSZACIVSA-N 351.428 0.454 30 50 FCEA Cc1ncoc1C(=O)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn(C)c1C#N 1875407707 GHQPFYHCTNHREC-TXEJJXNPSA-N 354.370 0.717 30 50 FCEA CCN(CC)C(=O)c1cn(C2CCN(c3ncc(C#N)c(N)n3)CC2)nn1 67773623 SFNDRHXHRVLIMA-UHFFFAOYSA-N 369.433 0.845 30 50 FCEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)c1ccc(O)nn1)CCN2C 91662938 MDYYXVMWQRNMFH-GOSISDBHSA-N 359.430 0.507 30 50 FCEA CO[C@@H]1COC[C@H]1n1cc(C/N=C(/O)N2CC[C@H](O)C23CCCC3)nn1 330357436 SUIMYWLTBZRQEM-KFWWJZLASA-N 365.434 0.658 30 50 FCEA COc1cccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1O 20636235 TVTJXSVBEXZTEK-UHFFFAOYSA-N 353.338 0.467 30 50 FCEA Cc1cc(C#N)ccc1C(=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1 178718183 XMIBYOXLIHOIGA-INIZCTEOSA-N 356.426 0.530 30 50 FCEA C=CCN1C[C@@H](C(=O)N2CCCN(C(=O)c3ccc(N)nc3)CC2)CC1=O 1529120579 DMEUZGGUCIIXED-HNNXBMFYSA-N 371.441 0.373 30 50 FCEA C=CCN1C[C@H](C(=O)NCC2CCN(CCn3cnnc3)CC2)CC1=O 952868737 SHYBSDVISKQBPQ-MRXNPFEDSA-N 360.462 0.141 30 50 FCEA CCc1nnc2n1CCN(C(=O)C(=O)N(C)Cc1cc(C#N)cs1)C2 910624777 CWNSNFCDPQFPIV-UHFFFAOYSA-N 358.427 0.774 30 50 FCEA CN1CC(=O)OB(c2ccccc2I)OC(=O)C1 170174888 IKXYJFZKGMATLK-UHFFFAOYSA-N 358.928 0.018 30 50 FCEA