smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 12374664 SAEGNONRRDBJHA-NXVVXOECSA-N 472.482 1.985 30 40 JDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@]12C(=O)N(C)c1ccccc12 102583796 SKSFWVBZSUXPIL-IFDPLDCXSA-N 463.490 1.572 30 40 JDEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3373061 UYAKLOBVTOOZPQ-UHFFFAOYSA-N 476.946 1.651 30 40 JDEB CCOC(=O)C1CCN(C(=O)c2cccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 9860425 WLTQCVGMJFLDKJ-IAGOWNOFSA-N 451.570 1.591 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccnc1 408944661 GWSCEVCSQJSUQW-NXRYREPKSA-N 469.498 1.602 30 40 JDEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I 9309501 SEFFVZPDQCIKRS-XURMGJQESA-N 494.332 1.757 30 40 JDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)COCC(=O)O 17148692 UGAMJALKBNFFGU-QRDBMATOSA-N 478.538 1.434 30 40 JDEB COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 32635288 OMTYPPLUMGBTFG-MVPMXXAQSA-N 455.558 1.821 30 40 JDEB CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C)cc(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540385 XIHHPZAYTJWNPJ-ZPAWYTMASA-N 494.522 1.962 30 40 JDEB N#CCCN(C(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)OCCO2 9283260 FOFANOFJEYBBNA-UHFFFAOYSA-N 494.416 1.452 30 40 JDEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1 9437312 WSTFPQIOKUJFST-BAVOEBSPSA-N 465.506 1.863 30 40 JDEB C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\CO 67913566 JECOCDKQCZSANH-ZFCDNLPNSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1 8790313 GMRLPDIERZAFRS-WMEYIKMASA-N 484.461 1.534 30 40 JDEB biogenic COc1ccc([C@H](O)/C(=N\NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC 17211948 VHKDCKMENDWRGL-XYLCRUHJSA-N 458.456 1.532 30 40 JDEB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 35361542 JFURFUHXXLAOJQ-AWEZNQCLSA-N 487.607 1.541 30 40 JDEB C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2ccccc21 989396 IUWUMZZJABLAHL-QHCPKHFHSA-N 456.451 1.211 30 40 JDEB O=C(COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)ON1C(=O)CCC1=O 1280533 LZSPAQFZXIZXIY-UHFFFAOYSA-N 467.386 1.923 30 40 JDEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OCC)c1ccccc12 1836615 WDRYJOKWBFGGSP-QHCPKHFHSA-N 456.451 1.211 30 40 JDEB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1(C#N)CCCCC1 10150968 PVLAVGHFNFGEAY-OAHLLOKOSA-N 467.519 1.735 30 40 JDEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O 96023601 WWMGXPVENJOYMP-JXXQLXEWSA-N 494.581 1.372 30 40 JDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1O 408957445 SZHZSYMBUKCQCK-GZNYDSFXSA-N 484.509 1.913 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c1 8791246 VDKXCDZBUZPRRR-RTZJGYNKSA-N 457.435 1.649 30 40 JDEB biogenic Cc1nc(Nc2nc(C(=O)NC[C@@H]3COCCO3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585294345 QAGWURAPLPGODP-JKSUJKDBSA-N 457.560 1.833 30 40 JDEB CCCCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C 8935105 CGNVRLOUJOQVQE-UHFFFAOYSA-N 460.292 1.754 30 40 JDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)N1CCOCC1 409402863 GJIVNOFBJZZUDD-KLDKWKSESA-N 453.495 1.464 30 40 JDEB N#CCn1c(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O 3431442 NHWYNFLGDXLGKA-UHFFFAOYSA-N 460.899 1.985 30 40 JDEB O=C1C(=O)N(Cc2ccccc2)[C@]23C1=C(c1ccc(F)cc1)O[C@@]2(O)c1ccccc1C3(O)O 3624878 XINAIGCVRKMTTL-AHWVRZQESA-N 459.429 1.914 30 40 JDEB COc1cc(/C=C/C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1OCC#N 9254993 LPHXBYBEUSPVIO-PKNBQFBNSA-N 461.478 1.754 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308724 KFZBJBGWVHAPFF-APPTVTTBSA-N 453.325 1.696 30 40 JDEB C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 254144338 JQNVCUBPURTQPQ-ILRZBVJKSA-N 480.642 1.712 30 40 JDEB biogenic N#Cc1ccc(OC[C@H](O)CN2CCCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1 22919093 FLALNRLPEWMFFV-DHIUTWEWSA-N 450.539 1.617 30 40 JDEB O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1 6577106 CGAYGZXPNIVFBY-FUHWJXTLSA-N 474.564 1.367 30 40 JDEB aggregator C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)OC)C2=O)cc1OC 10059465 IGKLTCURQPRUDN-GHXNOFRVSA-N 472.235 1.930 30 40 JDEB N#Cc1c(CCCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)n[nH]c1N 12506372 HHJOCCQGWWIYSW-GOSISDBHSA-N 494.581 1.649 30 40 JDEB COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 32634382 KSXKJMJRDZAURO-UABOMPJPSA-N 485.584 1.830 30 40 JDEB CSc1nc(O)c(/N=C(/C)C(C)=O)c(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 104277309 BHIGAJQJWPZXJF-PKYJIOOMSA-N 498.514 1.149 30 40 JDEB CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccccc2C(F)(F)F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 245226232 LNQSYYQUSLSJQZ-DLRJPAPCSA-N 462.428 1.728 30 40 JDEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1 409363889 JPZCGDVEGKIOJY-UHFFFAOYSA-N 452.467 1.621 30 40 JDEB CC(C)(O)C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 514287870 KFDXTFNNJRBTMR-JOQMSGEFSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@]1(O)[C@@H]2O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 100359300 OGCASFWCVLELAH-XUNTYLGTSA-N 450.528 1.294 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)cc1 408959081 YGDSMDFHMSWDLY-GZNYDSFXSA-N 484.509 1.913 30 40 JDEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(n3cnc(C(=O)OCC)c3N)CC2)c1 1138209093 HOERTXRSDNZYEJ-UHFFFAOYSA-N 459.528 1.031 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310100 FDPBQVLOYCALQC-ADEIDGNJSA-N 462.933 1.823 30 40 JDEB Cc1cccc(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N\NC(=S)NN)C2=O)c1C 104282878 NCMFOQQNBUKTNQ-BDKXHVGHSA-N 466.548 1.833 30 40 JDEB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1 9442678 CVGREIWGMAREBQ-JLHYYAGUSA-N 452.492 1.862 30 40 JDEB COc1cccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1 102751990 AEPLDWMRARSHPZ-MRJHHRETSA-N 452.511 1.856 30 40 JDEB COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)nn1 408534133 LLAZIFDALPTFIP-NSHDSACASA-N 465.207 1.691 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(Cc2ccco2)c1C 23248883 IYIPBSBJDOARND-SFHVURJKSA-N 459.572 1.361 30 40 JDEB CC(C)n1c(=O)[nH]c2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2c1=O 32035556 CHRRWVSVAFMGQG-UHFFFAOYSA-N 469.523 1.994 30 40 JDEB CN(Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 36395998 RZKXNIYCPNZKFH-UHFFFAOYSA-N 469.567 1.888 30 40 JDEB COc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9282408 AJYUEWOSWQBZGE-FVWOBLMASA-N 482.472 1.457 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C2CCCC2)CC1 12688680 ZXMVKDDTNLOBAK-UHFFFAOYSA-N 461.573 1.285 30 40 JDEB COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 102753892 VRSBRULCZJSSCN-MRJHHRETSA-N 454.527 1.799 30 40 JDEB N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 9280933 UWRHLRWCGPDFTB-QWXGMBFCSA-N 462.487 1.169 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 16956654 NQWUGIUIHQRAEC-HXUWFJFHSA-N 490.534 1.876 30 40 JDEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O 36384790 SPXTZGMKCMVFMH-QKKBWIMNSA-N 461.544 1.596 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(O)c1 408940380 BYSZKZXOILSMSY-NBBJKDIKSA-N 484.509 1.913 30 40 JDEB O=C(O)c1ccccc1-c1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1 409213600 PYMNDVLUFFXHQV-IWIPYMOSSA-N 479.497 1.949 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1 13134904 VYAGFUFYAIJCBS-UHFFFAOYSA-N 468.944 1.006 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1 14231488 GIQJEPABKXHCEX-UHFFFAOYSA-N 452.536 1.827 30 40 JDEB CCCCOc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310414 FDWWTQNDNPQMBC-KZLHXAFESA-N 456.542 1.568 30 40 JDEB CC(=O)N[C@H](CS)C(=O)O[C@@H]1c2c(O)cccc2C(=O)[C@@H]2[C@@H]3C(=O)C[C@H](C)C[C@H]3CC(=O)[C@]12O 253406122 UEVODZMVIMZGHG-HWUASDSHSA-N 489.546 1.159 30 40 JDEB biogenic,in-vitro Cc1c(C#N)c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)n(C[C@H]2CCCO2)c1C 14160174 ZHUVRNCBNVDMNN-CYBMUJFWSA-N 473.921 1.195 30 40 JDEB C=CCn1c(O)c([C@H]2c3cc(OC)ccc3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 13817363 DYUOWVJBQWZNPU-CQSZACIVSA-N 452.423 1.171 30 40 JDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1 8926263 QCEUTKNARCBTSG-YEEYNWEUSA-N 494.508 1.326 30 40 JDEB COc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(OC)c1OC 16952843 RORJVHSVJRMCHO-CAOOACKPSA-N 456.389 1.547 30 40 JDEB CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 239412320 SOBYJNVPAZDYKQ-ZQOQTTQJSA-N 473.519 1.546 30 40 JDEB biogenic COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1S(=O)(=O)N1CCCC1 13691513 FCYYERIHSAAULA-UHFFFAOYSA-N 459.528 1.708 30 40 JDEB COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 13730917 YALCHKIPUIMCQC-OAQYLSRUSA-N 454.527 1.956 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 21459800 OTYMTSBTEBGTLZ-QGZVFWFLSA-N 498.565 1.804 30 40 JDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32945133 MWEMTIXWTHQQMX-QFIPXVFZSA-N 479.555 1.456 30 40 JDEB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O 36384793 SPXTZGMKCMVFMH-LHSJRXKWSA-N 461.544 1.596 30 40 JDEB COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102735904 QQHMAGCMWOMHHV-MRJHHRETSA-N 454.527 1.799 30 40 JDEB C=CCn1c(S[C@H]2CCCCNC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9758763 WYBOGDYRHSKLPU-SFHVURJKSA-N 477.612 1.913 30 40 JDEB C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 12859895 FWCSEGQKRFDRQO-UHFFFAOYSA-N 483.598 1.825 30 40 JDEB CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O 254504532 UKAGMNQCUJXWDW-GJTYKATRSA-N 483.606 1.746 30 40 JDEB C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 22610396 WNXNTIZSQQFKGZ-MRXNPFEDSA-N 450.499 1.569 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(O)c1 408940370 BYSZKZXOILSMSY-DEHLXGDFSA-N 484.509 1.913 30 40 JDEB CC(C)N1C(=O)/C(=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21 409226127 SHBCCBNPWVJEOF-NLRVBDNBSA-N 452.519 1.116 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1 12900042 UCXHBGPIGLEFQX-QFIPXVFZSA-N 467.595 1.255 30 40 JDEB N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 14245651 FSGRBEOQJLVHHD-UHFFFAOYSA-N 470.507 1.443 30 40 JDEB CCOc1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1S(=O)(=O)N1CCCCC1 19355044 ATRUICFMZHSMHX-UHFFFAOYSA-N 473.555 1.944 30 40 JDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 32945496 YRETVEQQIBVNOH-OPAMFIHVSA-N 480.587 1.373 30 40 JDEB N#Cc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 23864771 LFLMUEQHGZWMPL-UHFFFAOYSA-N 470.551 1.342 30 40 JDEB C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2cc1Cl 9134802 CDSLBVCECKSKNB-CVEARBPZSA-N 455.916 1.526 30 40 JDEB CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F 33657670 LNQSYYQUSLSJQZ-IAGYGMIVSA-N 462.428 1.728 30 40 JDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 3457697 BVNBKLDUHOECMI-CYBMUJFWSA-N 466.589 1.837 30 40 JDEB Ic1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 8427030 KRDASABWKNTXOC-DEDYPNTBSA-N 495.325 1.595 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 9120105 ICJRZQCEUAFVBV-UHFFFAOYSA-N 488.591 1.489 30 40 JDEB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(CC#N)cc3)CC2)cc1OC 22025355 YJKBSRKLTUUFBO-LJQANCHMSA-N 475.567 1.516 30 40 JDEB CC#CCn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2CC#CC)n(C)c1=O 299754556 OPDOJTKCSMISBJ-QGZVFWFLSA-N 468.558 1.437 30 40 JDEB in-vitro COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S 2360738 HPYHNWPBHGSHLU-ATVHPVEESA-N 461.613 1.555 30 40 JDEB N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O 3766552 NSCIWRYYBWDTBQ-UHFFFAOYSA-N 479.470 1.458 30 40 JDEB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cnn(Cc2ccccc2)c1 9595196 YPGGNCIBDOGUCC-UHFFFAOYSA-N 492.605 1.768 30 40 JDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O 17104922 XPZFBPSEAITFLP-RMVRANANSA-N 472.513 1.687 30 40 JDEB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccccc1[N+](=O)[O-] 26348322 OJIWZVONJQVZLY-UHFFFAOYSA-N 457.512 1.431 30 40 JDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9284065 XIUPOTPDVFQCHV-UHFFFAOYSA-N 470.507 1.229 30 40 JDEB CCOc1ccc(NC(=O)C(=O)[C@H](/C(=N/N)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 17216022 UOHPOMHZHPCOMQ-BDTAHIOXSA-N 496.436 1.421 30 40 JDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1=O 14139169 XXOVQXBHSNMGDE-JOCHJYFZSA-N 452.492 1.530 30 40 JDEB COC(=O)[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21 8789540 FWGVCVCJDQRSGJ-UVKSDDTFSA-N 460.523 1.528 30 40 JDEB biogenic COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1 12884457 XYKJTDUIRIHHPG-WUBXBPHZSA-N 470.434 1.144 30 40 JDEB biogenic COc1ccc(N/N=C(\C#N)S(=O)(=O)CS(=O)(=O)/C(C#N)=N/Nc2ccc(OC)cc2)cc1 3174250 BJOBGGHFADPUDH-SIHVKLMXSA-N 490.523 1.689 30 40 JDEB N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 102079557 KYXAFZJSWUTVFJ-PLZCPHGYSA-N 462.487 1.169 30 40 JDEB COc1nc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)nc(N2CCOCC2)n1 15162336 UXRUUNPHQZSJGX-CAOOACKPSA-N 454.241 1.539 30 40 JDEB Cc1nc(Nc2nc(C(=O)NC[C@H]3COCCO3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585294341 QAGWURAPLPGODP-CVEARBPZSA-N 457.560 1.833 30 40 JDEB COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)cc(OC)c1OC 8876816 YXIMFFGOFWKLQE-CVBXNJQQSA-N 473.434 1.269 30 40 JDEB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2C[C@@H](O)COc1ccccc1 16946036 GQJJEPDLUKLMFT-BRUSPLQXSA-N 479.453 1.217 30 40 JDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 104227003 STALZKWFDROAPJ-MOBKVPTQSA-N 499.589 1.691 30 40 JDEB CC#CCn1c(N[C@@H]2CCCNC2)nc2c1c(=O)n(Cc1nc(C)c3c(n1)CCCC3)c(=O)n2C 299754593 YQQDFJXEQMRSJX-QGZVFWFLSA-N 476.585 1.109 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(O)c1 408940378 BYSZKZXOILSMSY-HNSFORISSA-N 484.509 1.913 30 40 JDEB Cc1cc(Nc2nc(C(=O)NC[C@H]3COCCO3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585293044 CQZWELKEOXUSLD-CVEARBPZSA-N 457.560 1.833 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 8825008 BRRJHHLALSGWJB-KRWDZBQOSA-N 456.499 1.583 30 40 JDEB C=CCNc1nnc(SCC(=O)NCCNC(=O)CSc2nnc(NCC=C)s2)s1 11393769 PABBLXYUCYOQBL-UHFFFAOYSA-N 486.674 1.702 30 40 JDEB NC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409355904 FHCIDXYXACCMBY-UHFFFAOYSA-N 462.216 1.519 30 40 JDEB CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32502817 KPUGPCMXWKDMGK-BEDPTPRDSA-N 468.601 1.879 30 40 JDEB CCOc1cc(/C=N/n2c(C)nnc2S)cc(I)c1OCC(N)=O 408858769 PLDDNEIYHZZEKM-UBKPWBPPSA-N 461.285 1.625 30 40 JDEB C=Cn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1 2347694 JDVGNPQKZGIEJY-HWSAYOJYSA-N 452.513 1.982 30 40 JDEB N#Cc1c(CCCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)nn(-c2ccc(F)cc2)c1N 25161499 YKOHGZAJCDPMBQ-UHFFFAOYSA-N 453.478 1.379 30 40 JDEB CCN(CC)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1 59514407 WMTXGRCZIJCJBQ-XQNSMLJCSA-N 456.551 1.543 30 40 JDEB CCOc1cc(/C=N/n2c(S)nnc2CC)cc(I)c1OCC(N)=O 408877846 XIWMGSJREQIBDN-CNHKJKLMSA-N 475.312 1.879 30 40 JDEB CCOC(=O)N1CCN(C(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 4057353 ORQIWOLUGMYEPN-HOTGVXAUSA-N 452.558 1.090 30 40 JDEB C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5665588 ZWARDOZVLUWMRZ-CMFWHNJASA-N 471.253 1.459 30 40 JDEB Fc1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(F)cc3)CC2)cc1 33609480 DZWJBBDABRAEDR-NQGGHMMCSA-N 476.582 1.709 30 40 JDEB C=CCNC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9134362 FFNXIIIBLKLGPF-INIZCTEOSA-N 497.668 1.632 30 40 JDEB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O 34879005 CVLDOVADPVIDOW-JOCHJYFZSA-N 469.523 1.563 30 40 JDEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 101317718 BMSVGLUDHNUZKK-CQXJFRPQSA-N 494.332 1.757 30 40 JDEB CC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 70692148 BSYRUSLWCAEARV-MBSDFSHPSA-N 452.467 1.835 30 40 JDEB biogenic C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)N2CCOCC2)CC1 22792197 QQGZPHBSVAXAFL-QGZVFWFLSA-N 459.616 1.692 30 40 JDEB COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 32634381 KSXKJMJRDZAURO-YIAMGWMBSA-N 485.584 1.830 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 44181687 HHJTWTPUPVQKNA-IAFZGKHVSA-N 461.640 1.748 30 40 JDEB endogenous,in-man COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1C 102866042 KPHXUZDEWJPGGJ-OBVHCKHUSA-N 482.537 1.957 30 40 JDEB N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCO3 35311312 ARRDPMFJOGCKGD-UHFFFAOYSA-N 454.464 1.997 30 40 JDEB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1C 12893684 LHGZVXUTKNTIKB-UHFFFAOYSA-N 490.607 1.377 30 40 JDEB C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(=O)N1CCCC1 33794892 SSOGLWMNOBYSJX-UPFAGWFWSA-N 461.490 1.831 30 40 JDEB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O 9580835 MHAPQGFNNICJLK-HXUWFJFHSA-N 450.846 1.593 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 8757239 USYONJFLDPBWHX-HSZRJFAPSA-N 483.550 1.994 30 40 JDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O 118927524 XRXBEYJDVHOGHO-CYDKIFNUSA-N 454.523 1.548 30 40 JDEB CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 36638773 YXGWHTVFWSGOMH-AZSHIDHSSA-N 453.586 1.849 30 40 JDEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1 409346280 MAGGOJLQMKGTHO-UHFFFAOYSA-N 472.885 1.884 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)C(=O)C[C@@]21C 1570003640 YFZPAGQGTNQCRI-BDMLJQNJSA-N 476.497 1.970 30 40 JDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O 17104906 XRXBEYJDVHOGHO-UBOWRBNHSA-N 454.523 1.548 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(=O)(=O)N(C)C)C[C@H]1C)C2=O 604404067 BDKAVSGHYWWPJS-GIPWTMENSA-N 472.947 1.645 30 40 JDEB biogenic C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5665585 ZWARDOZVLUWMRZ-PVVBMZFRSA-N 471.253 1.459 30 40 JDEB C=CCn1c(-c2ccccc2Cl)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 32594265 DHIBROSIJCSNEO-XSDHEKCYSA-N 454.936 1.037 30 40 JDEB biogenic C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35355073 XABQOHRGUWHYHJ-ZDUSSCGKSA-N 475.552 1.223 30 40 JDEB C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(O)[C@@H]3O 35415699 OGCASFWCVLELAH-ZMZLSDIASA-N 450.528 1.294 30 40 JDEB CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 253498713 NKDFYOWSKOHCCO-QODMLZDBSA-N 480.642 1.854 30 40 JDEB biogenic COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc2C1=O 8791152 JJBAFDBNFJPFKG-MLTJAMEPSA-N 473.434 1.269 30 40 JDEB biogenic N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9378449 HYIOXBLSHFLRAJ-UHFFFAOYSA-N 478.962 1.811 30 40 JDEB COc1nc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1 16248177 ZRXQABREQBSNME-CAOOACKPSA-N 454.241 1.539 30 40 JDEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 5808714 GXKMWJJALPVOEK-GCSUUFGQSA-N 464.474 1.035 30 40 JDEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 22791857 LBENHQPXDGEHIJ-UHFFFAOYSA-N 497.621 1.644 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c(OC)c1 8790203 QPKAPQHTDBQWEC-RZWPWYQZSA-N 457.435 1.649 30 40 JDEB biogenic CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)CCCN3C)CC1 22735072 GEHBFSSBJARATF-DEOSSOPVSA-N 460.582 1.984 30 40 JDEB Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)s1 25424888 PJDRHQRXLSZRDO-MTOSODPESA-N 498.605 1.360 30 40 JDEB C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12 31165929 VUJFFBGJRUFEKJ-UEXCSACASA-N 474.506 1.198 30 40 JDEB biogenic,in-vitro N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)sc2c1CCC2 12999996 YHRPJBKAXXBCFH-UHFFFAOYSA-N 473.580 1.152 30 40 JDEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2 102693319 XHSJLCAJOQGOLQ-HOGKFDNTSA-N 465.506 1.997 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccncc1 408957910 UNCZYEXYUDMNSN-VCWDSGFXSA-N 469.498 1.602 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1=O 25522118 MXEAZHFVSQHPHB-GOSISDBHSA-N 468.510 1.069 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 32507347 JSEZGYVAIWHBKM-MYKXQOSBSA-N 457.549 1.947 30 40 JDEB CCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1S(=O)(=O)N1CCOCC1 24471302 MAEUNSYSJUPPJX-UHFFFAOYSA-N 469.567 1.499 30 40 JDEB Cc1cc(S(=O)(=O)N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)ccc1Br 13108103 SMMAAFWHDJIVSF-LJQANCHMSA-N 469.405 1.872 30 40 JDEB CCN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c2ccccc21 100669042 DMJSHHKSIFTHBQ-OVVQPSECSA-N 457.494 1.849 30 40 JDEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 4565588 IDLZQFWSNHPFRP-FIRLOTFOSA-N 476.511 1.910 30 40 JDEB COC(=O)Cc1cc(O)nc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)n1 8744624 BOAKGLSWSXBZLX-UHFFFAOYSA-N 479.540 1.099 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)c1 12886149 VDKXCDZBUZPRRR-NDFRZNTCSA-N 457.435 1.649 30 40 JDEB biogenic COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc2C1=O 12884651 JWJGXDRTJUURRC-YQSNXOCJSA-N 487.461 1.658 30 40 JDEB biogenic Cc1ccc2[nH]c([C@@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc(=O)c2c1 13303566 ZZHZWPYEDXLQBL-SFHVURJKSA-N 452.492 1.743 30 40 JDEB CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc1 5360481 HVENDNPZOUKWAC-FSJBWODESA-N 462.470 1.892 30 40 JDEB Cc1cc(=O)[nH]c(N/N=C/c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)n1 15905868 UTVDKWLUQAMVJW-WSDLNYQXSA-N 472.494 1.659 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32634311 NJZITOYEPKULLJ-VHTNCOBCSA-N 453.325 1.696 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 1078018556 VCBNPTWPJQLHQN-BIVARAOGSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C 1911923694 LIENCHBZNNMNKG-OJFNHCPVSA-N 499.534 1.097 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2Cc2ccc(F)cc2)n(C)c1=O 9192720 CETMKXAVFXIMFK-FOKLQQMPSA-N 451.418 1.975 30 40 JDEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2 16010175 NFAWCQBGFWYSGT-RSOWOLOUSA-N 493.520 1.438 30 40 JDEB CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 20648701 HOFHBXSLWMAVMI-UHFFFAOYSA-N 469.586 1.510 30 40 JDEB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 35414242 KJWAKDNTKMKILZ-QGZVFWFLSA-N 467.551 1.628 30 40 JDEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102547761 PXFICWDYVTYNPI-MOBKVPTQSA-N 466.490 1.917 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102886992 HMWMTMQNVUKVCG-SELCWUDQSA-N 457.395 1.934 30 40 JDEB C=CCOc1ccc(C(=O)N2CCC3(CC2)O[C@H](C(=O)N2CCOCC2)Cn2ccnc23)cc1 2055795899 RRVSYMQZOCVODU-NRFANRHFSA-N 466.538 1.837 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC(CN3CCCCCC3)CC2)CC1 32927282 AZEHZGMPPZKGCW-UHFFFAOYSA-N 487.670 1.979 30 40 JDEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC1(C#N)CCCCC1 102127996 AALNJHZIXBPAKL-UHFFFAOYSA-N 461.515 1.766 30 40 JDEB CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 104227010 STALZKWFDROAPJ-HOGKFDNTSA-N 499.589 1.691 30 40 JDEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC 408548550 INNJYZUKOYVLOO-MDWZMJQESA-N 484.246 1.768 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OC)cc1 2217943 WLILQWSTTWIPNM-NURJGKTBSA-N 475.526 1.528 30 40 JDEB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 12976757 IBUMXJJLFGHZDU-UHFFFAOYSA-N 476.580 1.068 30 40 JDEB COc1ccccc1/C(N)=N/OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 39992592 SEASIZVSWWYJRV-UHFFFAOYSA-N 462.528 1.300 30 40 JDEB Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(/O)c3ccccc3)[C@H]2SC1 1560407662 ZGZDKRDVTQQOTD-RSRKKZFOSA-N 460.497 1.439 30 40 JDEB COc1ccc(OC[C@@H](O)Cn2c(N/N=C(/C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5295679 VOTSBGBCVSYZRX-IZGWQLHLSA-N 478.509 1.708 30 40 JDEB CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 4098309 BXFOFFBJRFZBQZ-FHAHJZMBSA-N 466.527 1.693 30 40 JDEB biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C(C)C)cc1 101344348 UPPZSWFUJMWHGA-HXUWFJFHSA-N 479.555 1.144 30 40 JDEB CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@@H]12 118930115 PQPYOTABGNYENP-QDIFAWKKSA-N 472.534 1.806 30 40 JDEB CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1 4147557 KDRQYKKPNYLJRW-UWHLTILDSA-N 460.498 1.807 30 40 JDEB biogenic,in-vitro COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 5808715 GXKMWJJALPVOEK-KWVKCVPZSA-N 464.474 1.035 30 40 JDEB Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(C)n1C[C@H]1CCCO1 8749170 UAIGTDQLTSLYQQ-GOSISDBHSA-N 459.524 1.860 30 40 JDEB C=CCn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 9404926 PABRJUUAHRWKMP-AWQFTUOYSA-N 463.292 1.542 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)cc1 12852150 YQLDJALNPSIVAP-UHFFFAOYSA-N 479.562 1.808 30 40 JDEB COc1ccccc1[C@H]1/C(=C(\O)c2cnc(C)nc2C)C(=O)C(=O)N1CCN1CCOCC1 102743415 GHZYWJCQHMIGIF-MRJHHRETSA-N 452.511 1.856 30 40 JDEB CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 195528835 SOBYJNVPAZDYKQ-XBJCXQGOSA-N 473.519 1.546 30 40 JDEB COCCN(C(=O)CSc1nc2ccccc2n1CCC#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12534974 FQIPBUGQXMXBAE-UHFFFAOYSA-N 499.597 1.810 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 36370514 JVOPHGXSSLOAMQ-VXHGTMSESA-N 463.498 1.267 30 40 JDEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313132 AVIZRAOZLKMGAO-AJEYVEAUSA-N 491.385 1.769 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315816 ZYURUEBATUPGOD-APPTVTTBSA-N 453.325 1.696 30 40 JDEB CCCCOc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310411 FDWWTQNDNPQMBC-VHJGWARJSA-N 456.542 1.568 30 40 JDEB C=CCn1c(-c2ccccc2Cl)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)c1=S 503995743 DHIBROSIJCSNEO-KCYAQADSSA-N 454.936 1.037 30 40 JDEB biogenic Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 21331207 RBLLYNGSSLQQDT-UHFFFAOYSA-N 461.456 1.443 30 40 JDEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1 96234493 DLJDVPLIAFSYKE-GZTJUZNOSA-N 476.511 1.925 30 40 JDEB C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc(OC)c1OC 14850127 XYKHGHMVUVFQBM-UHFFFAOYSA-N 467.569 1.637 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311386 XNUIHOGOYDFGHJ-PKOXEUABSA-N 452.432 1.408 30 40 JDEB O=C(CN1C(=O)[C@H]2CC/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]2C1=O)N1CCCC1 9232891 DHTABPYGJGXTPA-BIDHSYRISA-N 458.431 1.678 30 40 JDEB NC(=O)COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 16805716 WXZRLOIWUANQIV-HXUWFJFHSA-N 471.535 1.523 30 40 JDEB COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 18102418 BPVDJXUNJWJXMH-ODZDXEDHSA-N 465.455 1.197 30 40 JDEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1/CCS(=O)(=O)c2ccc(F)cc21 33958485 LRCRGWGQQVILAD-PGMHBOJBSA-N 498.514 1.748 30 40 JDEB COC(=O)[C@@H]1C(=O)/C(=C/NC[C@@H](C)N/C=C2\C(=O)CC(C)(C)[C@H](C(=O)OC)C2=O)C(=O)CC1(C)C 102114253 ALRYJPRJFPKDTE-FCGFUUMDSA-N 490.553 1.037 30 40 JDEB biogenic C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H](N)CCC(=O)O 12879156 PMBTXCFVSKWSHR-XNLKTXQHSA-N 491.581 1.525 30 40 JDEB biogenic Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1C2 19899110 NICZYMKKWKYGHT-ACHUOPHGSA-N 460.870 1.109 30 40 JDEB COc1c(I)cc(I)cc1/C=N\NC(=N)N[N+](=O)[O-] 408718113 KHZIJRYBCWZDNK-PQMHYQBVSA-N 489.011 1.544 30 40 JDEB NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccccc2C(=O)N2CCOCC2)C1=O 8935223 RAEHDEFGSQCMHW-HKOYGPOVSA-N 481.494 1.325 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c(OC)c1OC 12885311 ATJLWONXKUAKEK-APZMTDQGSA-N 487.461 1.658 30 40 JDEB biogenic C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(NC(C)=O)ccc2OC)c1 16559483 NBGHLXQCULLPOB-UHFFFAOYSA-N 459.480 1.361 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316040 DKWNYUZLGBHVKU-NMYYYKRWSA-N 497.776 1.805 30 40 JDEB COC(=O)[C@@H](N/C(O)=N/S(=O)(=O)c1ccc(CN2C(=O)[C@@H](C(C)C)N=C2O)cc1)C(C)C 16033861 ZGOMJDFCMUUEFC-CVEARBPZSA-N 468.532 1.357 30 40 JDEB COC(=O)[C@H](/C(=N/NC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1 17213229 GJKKDQNOEGHAPX-KHIYJPSVSA-N 467.467 1.623 30 40 JDEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1 23328609 XPDFMABJGSJGFE-UHFFFAOYSA-N 453.484 1.746 30 40 JDEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 5808713 GXKMWJJALPVOEK-BKXWLNCVSA-N 464.474 1.035 30 40 JDEB C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O 6003366 FJNGTHSYQLUHFA-IRXDYDNUSA-N 478.502 1.858 30 40 JDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 13230589 AAIRMPZFFMRCRI-SOAGAIGUSA-N 464.482 1.318 30 40 JDEB CCOc1ccccc1NC(=O)C(=O)[C@@H](/C(=N/N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O 17216169 ZNRYJDLKGZESAJ-OHYMYOQYSA-N 496.436 1.421 30 40 JDEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1 32910268 XYVKSMAEHCCFLN-UHFFFAOYSA-N 473.507 1.448 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 71404302 VCBNPTWPJQLHQN-JXMKMJHQSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217376353 YQJUXTGBQNAGHT-VKIDHGPPSA-N 490.560 1.770 30 40 JDEB C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@H](C)[C@]3(O)C2=O 100069363 ZKFPZHCUDJBDJO-HNLHAMAMSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1 13109991 YTRRBVMBGIPADA-UHFFFAOYSA-N 488.541 1.850 30 40 JDEB N#Cc1c(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2 16010176 NFAWCQBGFWYSGT-UNKHORCTSA-N 493.520 1.438 30 40 JDEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(OC)c(OC)cc3OC)NC(=O)N2)CC1 67287434 WFIBUMVLKCJQLE-QFIPXVFZSA-N 474.558 1.687 30 40 JDEB CN(C/C(O)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@H]1CCS(=O)(=O)C1 82055739 WVDKWPFTQBHVFM-ZDUSSCGKSA-N 465.981 1.068 30 40 JDEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1 102893677 ZBVHBKLYFFVHRP-LFVOPCPISA-N 470.434 1.812 30 40 JDEB COc1ccc2c3c(n(N4C(=S)N[C@@H]5C[S@@+](=O)(O)C[C@@H]54)c(=O)c2c1OC)-c1ccccc1C3=O 1547208841 HTBWURXFMCWMKP-CABCVRRESA-P 498.562 1.780 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)c(OC)c1OC 8790222 ATJLWONXKUAKEK-GIDXQBGWSA-N 487.461 1.658 30 40 JDEB biogenic C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9054536 CPQVEPXZRZIOAE-CQSZACIVSA-N 470.555 1.695 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 9245414 PDHCSRIGJQJOAG-FQEVSTJZSA-N 452.536 1.440 30 40 JDEB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9463320 FRLYIHIJWYXEFS-HSZRJFAPSA-N 484.578 1.611 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc12 9130633 HSAOYQFXKZFZFE-UHFFFAOYSA-N 458.525 1.134 30 40 JDEB O=C1NC(=O)C(=NNc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)C(=O)N1 9507734 INZRHGSVWGRHBM-UHFFFAOYSA-N 456.267 1.928 30 40 JDEB CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC 2421496 KLPRYKDWFZOFGT-JKESBKQOSA-N 491.569 1.668 30 40 JDEB CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 4565590 IDLZQFWSNHPFRP-NJYSJTHYSA-N 476.511 1.910 30 40 JDEB C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 138175788 QSIDJGUAAUSPMG-CULFPKEHSA-N 480.598 1.979 30 40 JDEB biogenic,in-vitro C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@@H](O)COc1ccc(C#N)cc1 22919154 ROBAEYDFGCNVDQ-UEVCKROQSA-N 450.539 1.616 30 40 JDEB COC(=O)[C@@]1(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 34808332 LLNUFVTVLZRLCP-RTXPOLOASA-N 455.467 1.060 30 40 JDEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)o1 96234492 HHHZEBLNWSRPQE-SFQUDFHCSA-N 458.521 1.786 30 40 JDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)O 118913908 PMBTXCFVSKWSHR-HQSOFLCSSA-N 491.581 1.525 30 40 JDEB N=C(N)N/N=C/c1oc(-c2ccc(S(=O)(=O)O)o2)c(-c2ccc(S(=O)(=O)O)o2)c1[N+](=O)[O-] 1630332 YFNWGOKSQBGLEX-YAXRCOADSA-N 489.400 1.018 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@]12C(=O)N(C)c1ccccc12 9281684 LPQMYFFBHXMXOV-DEOSSOPVSA-N 450.447 1.813 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1 12908572 HZTYKFHMXLGPLR-UHFFFAOYSA-N 452.492 1.358 30 40 JDEB C=CCn1c(SCC(=O)NCC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 34890329 OLCRERFDYXCLCF-UHFFFAOYSA-N 451.574 1.380 30 40 JDEB O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)cc2)CCN1 24790692 OLIKJTRLPUMRHB-UHFFFAOYSA-N 460.515 1.854 30 40 JDEB CCN(CC)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32502998 DMTWFIFYVHCQGH-WZHXCRBMSA-N 455.558 1.235 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 32639626 PJKHFUYBQAPLGK-FZOKDIGMSA-N 483.568 1.932 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C 8789235 GUCAKFHFJFTIBZ-QBBXLWAQSA-N 478.513 1.762 30 40 JDEB biogenic COC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 5809629 YTDYLNMYZQNHQM-IHYLXSPPSA-N 479.471 1.418 30 40 JDEB C[C@@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083666 LPQQBLVDMGYUBA-QVSQHXJYSA-N 490.607 1.840 30 40 JDEB Cc1nn([C@H](C)OS(=O)(=O)C[C@@H]2C[N+](C)(C)C[C@H]2CS(=O)(=O)O)c2nc3ccccc3nc12 254479168 LJMYDNXQPAJUFD-JYJNAYRXSA-O 498.607 1.363 30 40 JDEB C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 67913664 CWDBCXIAEGDANA-XKNOSANDSA-N 484.630 1.271 30 40 JDEB biogenic,in-vitro CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 409014079 OUJLQVZMIKUQIW-HZHRSRAPSA-N 461.540 1.944 30 40 JDEB CC(=N/NC(=S)NCCN1CCCCC1)/C(C)=N/NC(=S)NCCN1CCCCC1 4215036 RFZXOOKXYRDPOR-QFFDILLMSA-N 454.714 1.638 30 40 JDEB in-man C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c1=O 9951508 VGRATZANJPLACV-HXUWFJFHSA-N 475.505 1.823 30 40 JDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 32945495 YRETVEQQIBVNOH-ZHRRBRCNSA-N 480.587 1.373 30 40 JDEB C=CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1[C@@H]1CCS(=O)(=O)C1 21999643 KCTLEICUKXZNEH-CYBMUJFWSA-N 471.568 1.553 30 40 JDEB CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 71789741 BXFOFFBJRFZBQZ-AYWXOVAQSA-N 466.527 1.693 30 40 JDEB in-vitro O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314419 FNBFLTDXLVCTRN-APPTVTTBSA-N 453.325 1.696 30 40 JDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 2646524 SRMVOWPBEQDGFZ-FQEVSTJZSA-N 479.584 1.904 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 32508240 TWBOXQPGBCZDTO-HEKOLYDNSA-N 469.541 1.541 30 40 JDEB COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 32634468 GISIKHAXFNYUDL-TYHXDMBQSA-N 455.558 1.821 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1O 408957449 SZHZSYMBUKCQCK-NBBJKDIKSA-N 484.509 1.913 30 40 JDEB CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1 16806204 QPMAAEBSNMXOFZ-JOCHJYFZSA-N 499.589 1.847 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)CC1 14391526 FSKAOUPFRIVYKB-UHFFFAOYSA-N 479.518 1.866 30 40 JDEB CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@@H]21 100910851 BXMQOBALVZAYKB-GRDNDAEWSA-N 494.481 1.509 30 40 JDEB N#C[C@@H](C(=O)N1CCOCC1)[C@H](c1cc([N+](=O)[O-])ccc1Cl)[C@H](C#N)C(=O)N1CCOCC1 245227787 QJKOCGRUQXBTOB-DZFIZOCASA-N 475.889 1.329 30 40 JDEB C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O 6003372 FJNGTHSYQLUHFA-SJORKVTESA-N 478.502 1.858 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)NC2=C([n+]3ccn(C)c3)C(=O)c3ccccc3C2=O)cc1 6055918 DBCAVCSMMVDIQU-UHFFFAOYSA-O 451.484 1.497 30 40 JDEB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)nc1N 9469662 UHZZQBLTYSJTIB-UHFFFAOYSA-N 461.525 1.931 30 40 JDEB C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(N)(=O)=O)ccc21 101042163 MSCILSTVPCTHEW-ZZEZOPTASA-N 451.551 1.681 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 17724256 BBCBGEMHWFRFKK-QGZVFWFLSA-N 474.535 1.584 30 40 JDEB Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(/OC=O)c3ccccc3)[C@H]2SC1 1560408848 XSYJHGMDICPDEM-OPFJNATESA-N 488.507 1.054 30 40 JDEB CCOC(=O)C1CCN(C(=O)c2ccc(/N=C3/N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 20618017 KWQNYGVIVYDOCL-DLBZAZTESA-N 451.570 1.591 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccn1 408958849 XAUIRJRGGLPEOI-XZEUNIQLSA-N 469.498 1.602 30 40 JDEB Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(\O)c3ccccc3)[C@H]2SC1 1560407657 ZGZDKRDVTQQOTD-MEEPGEACSA-N 460.497 1.439 30 40 JDEB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C 16635062 RBGCFADCDJTFTD-INIZCTEOSA-N 458.540 1.868 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1OC 102535585 RINZLHTUKBQGNI-MRJHHRETSA-N 453.495 1.853 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(Cc2ccco2)c1C 23248882 IYIPBSBJDOARND-GOSISDBHSA-N 459.572 1.361 30 40 JDEB Cc1nnc(SC/C(=N/n2c(S)nnc(C)c2=O)Nc2ccc(F)c(Cl)c2)n(N)c1=O 103790232 MORMVSHISXLZLJ-UHFFFAOYSA-N 483.942 1.068 30 40 JDEB C=CCc1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12867113 WQGUFGIZFOGUNN-HXUWFJFHSA-N 459.568 1.260 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C\c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 36370519 JKQQHSVDSOCHNW-ZQTIHHSBSA-N 494.508 1.283 30 40 JDEB CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)S 1772768834 MTXNPMAFURZVJC-WSTZPKSXSA-N 490.651 1.910 30 40 JDEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(=O)oc2c1C 8879806 GPGCUNPBWKZYNG-UHFFFAOYSA-N 498.624 1.729 30 40 JDEB biogenic CCCN1C(=O)/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c2cc(Br)ccc21 9350208 ZYUUAKSJFDLSLS-LPYMAVHISA-N 474.319 1.306 30 40 JDEB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1 14244549 LABQCRKYEGDMDP-UHFFFAOYSA-N 471.583 1.908 30 40 JDEB C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1[C@H]1CCS(=O)(=O)C1 23881778 BLTFXNQVQCRXHP-ZDUSSCGKSA-N 475.552 1.682 30 40 JDEB NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409408725 ZFHKYHUBCOZKJH-KUDNYVPYSA-N 465.247 1.296 30 40 JDEB O=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)N/N=C/c2cccnc2)c1)N1CCOCC1 9580765 LTSWLIMUTBPCJJ-XQNSMLJCSA-N 490.611 1.260 30 40 JDEB Cc1ccc(/C(=N/CS(=O)(=O)c2ccccc2)NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 12080519 VIIGSMNYWQYNOT-KRWDZBQOSA-N 465.622 1.824 30 40 JDEB COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN1CCOCC1 13723638 PLOWGHBCRIMLAR-OAQYLSRUSA-N 454.527 1.956 30 40 JDEB N#Cc1c(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2 16010174 NFAWCQBGFWYSGT-WDEBQMKVSA-N 493.520 1.438 30 40 JDEB Cc1cc(N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)n2c(nc3ccccc32)c1C#N 25251945 IBBQOVBVIBZWJA-UHFFFAOYSA-N 477.550 1.616 30 40 JDEB C=CCn1c(N/N=C2\C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)n(C)c(=O)n2C 9057697 OPZVDPNDRCGKJZ-UHFFFAOYSA-N 458.276 1.151 30 40 JDEB C=CCn1c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2ccccc2c1=O 19314530 OTCRLEDXMSBFKE-MRXNPFEDSA-N 462.597 1.006 30 40 JDEB CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 100007157 BXFOFFBJRFZBQZ-SHTLBNGOSA-N 466.527 1.693 30 40 JDEB in-vitro O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O)N1CCOCC1 409359101 VUVFGODUTVKKGK-UHFFFAOYSA-N 453.411 1.130 30 40 JDEB CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(COS(C)(=O)=O)C3)cc2)C1 1857523850 NNFSGNGBPYJTBT-UHFFFAOYSA-N 460.574 1.492 30 40 JDEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc5c(c4)OCO5)CO[C@H]23)c1 4147756 WHCVFMXALYMAGZ-XAMWDVODSA-N 493.505 1.760 30 40 JDEB biogenic,in-vitro Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 17978923 XPDAECSVQFHUHC-QGZVFWFLSA-N 463.556 1.298 30 40 JDEB C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC)c2ccccc21 1297053 DYACJSMGPVPYRL-VWLOTQADSA-N 484.505 1.991 30 40 JDEB Nc1nnnn1/N=C\c1cc(I)cc(I)c1O 8856683 ZPMUNXWASIAWLZ-BASWHVEKSA-N 455.985 1.052 30 40 JDEB CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3c1ccc(S(N)(=O)=O)cc1 23486235 GHHAKHROXCTBPD-UHFFFAOYSA-N 466.527 1.380 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 32507532 FZLYPRCIRPZZMY-IFLRXUOCSA-N 471.576 1.990 30 40 JDEB C=CCn1c(S)nc(=O)c([C@@H](c2ccccn2)c2c(O)nc(S)n(CC=C)c2=O)c1O 101038120 CLDJBIFCGANEHH-LBPRGKRZSA-N 457.537 1.736 30 40 JDEB C=CCNC(=S)N1CCN(CCN/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 102816455 FUDYDJSCZXUGIO-CYVLTUHYSA-N 457.560 1.469 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)cc1 408959082 YGDSMDFHMSWDLY-HNSFORISSA-N 484.509 1.913 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H]3CCS(=O)(=O)C3)C[C@H]1C)C2=O 604404916 JAYBWFUUCJSHSM-HZNYWTHISA-N 455.916 1.941 30 40 JDEB biogenic C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 26191666 BGSQWLOHONYAPP-ROUUACIJSA-N 468.645 1.875 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 32507880 TWHAGJDXNDYXSR-FZOKDIGMSA-N 483.568 1.537 30 40 JDEB Cc1ccc(-n2c(=O)/c(=C/c3cccs3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1 105248021 SAXKGPSSORUSBQ-XITLWQRKSA-N 480.615 1.220 30 40 JDEB C[C](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(=O)NO)CC(C)C)C(=O)NCCN 1560408734 HOUZBLKZLRWIQD-FCHUYYIVSA-N 498.604 1.168 30 40 JDEB COc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1S(=O)(=O)N1CCOCC1 9507743 KYJYSDLAXOIQRM-UHFFFAOYSA-N 469.523 1.309 30 40 JDEB COCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(C)cc1 35375624 YPKDMOLMSBGEPH-XVXXCEHASA-N 478.530 1.771 30 40 JDEB C=CCN1C(=O)[C@@H]([C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)NC(=S)N(CC=C)C2=O)C(=O)NC1=S 245238541 TVPLMKIJRBCROI-QKDCVEJESA-N 490.994 1.515 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3cc(=O)n(C)c(=O)n3C)C[C@H]1C)C2=O 604404887 IJIUUMAOVJYNRX-BGJPBQGDSA-N 489.912 1.351 30 40 JDEB biogenic O=C1C(=O)N(CCOCCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102893241 BDEGIQXIQSNCKW-GHNGSUTGSA-N 457.395 1.934 30 40 JDEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I 9309499 SEFFVZPDQCIKRS-ZSPRGJAKSA-N 494.332 1.757 30 40 JDEB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 9396635 ILPJBXXXCVURJX-UHFFFAOYSA-N 459.480 1.724 30 40 JDEB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)ccc1OCC#N 9834032 FHYFIWCGKQJSOP-XVNBXDOJSA-N 499.545 1.915 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311390 XNUIHOGOYDFGHJ-VJRAVMGKSA-N 452.432 1.408 30 40 JDEB COC[C@@H]1OC(=O)/C(=C/NCCO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@]21C 1772591996 VWJDMFNNSKLLRE-BAFRWBSOSA-N 489.521 1.043 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc12 11022848 OJIPASUBJWPUFU-ZIAGYGMSSA-N 461.569 1.356 30 40 JDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 12632662 TZEYVWSGRYKHPE-FQEVSTJZSA-N 469.519 1.911 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 32507348 JSEZGYVAIWHBKM-YRUMVWCYSA-N 457.549 1.947 30 40 JDEB O=C1C2=CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C=C1COCCOCCOCCOC2 44069353 DZZXOSVFJHEYOX-UHFFFAOYSA-N 462.415 1.786 30 40 JDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32945134 MWEMTIXWTHQQMX-JOCHJYFZSA-N 479.555 1.456 30 40 JDEB C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 36369581 ZSFOYFIEAUHINE-HPAIXVDQSA-N 463.483 1.450 30 40 JDEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc1OC 408593196 LVIPCQFQVAOAJP-WDZFZDKYSA-N 458.208 1.842 30 40 JDEB C=CCOc1ccc(C(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)cc1 2055795900 RRVSYMQZOCVODU-OAQYLSRUSA-N 466.538 1.837 30 40 JDEB C(=N/n1cnnc1)\c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(/C=N/n3cnnc3)cc2)cc1 12559186 MCXDDDJUMICPED-NBOMILMOSA-N 460.454 1.791 30 40 JDEB O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccc(O)cc1O 254381216 HHJLNKWWBAOLAS-UHFFFAOYSA-N 451.435 1.009 30 40 JDEB O=S1(=O)CC[C@@H](NS(=O)(=O)c2ccc(/N=C(\O)c3cc(N4CCOCC4)ccn3)cc2)C1 23989892 SRNLWXLEILTRJX-MRXNPFEDSA-N 480.568 1.020 30 40 JDEB COc1cc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O 102892312 AONDXXAPSVGAPJ-LFVOPCPISA-N 458.423 1.740 30 40 JDEB CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 8881818 SSJAUUWZIYVQKP-FQEVSTJZSA-N 490.538 1.687 30 40 JDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 32639599 QWMVWXBXUYLNMU-DDGKQPTKSA-N 466.322 1.539 30 40 JDEB COc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2OC)cc1 33497996 QGXSDPKZGFGEDP-LASGFXPTSA-N 493.519 1.868 30 40 JDEB CC(=N\NC(=S)NCCN1CCCCC1)/C(C)=N/NC(=S)NCCN1CCCCC1 101208870 RFZXOOKXYRDPOR-GJHDBBOXSA-N 454.714 1.638 30 40 JDEB CC(C)OC[C@H](O)Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 8995110 GDLAONRFGAEGDX-KFZPKCFKSA-N 495.334 1.123 30 40 JDEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1 9959494 LYXQEIRUUSDEHF-UHFFFAOYSA-N 467.503 1.754 30 40 JDEB N#CCc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1 12922506 FRJLGIKREALKEK-UHFFFAOYSA-N 452.492 1.867 30 40 JDEB COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 13510162 OEBSEYZMZSBSPO-JEWIKEISSA-N 478.509 1.708 30 40 JDEB C=CCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S 20080652 MWRQFKSEFOURMQ-VKAVYKQESA-N 471.608 1.504 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)cc1OC 8791031 BTZXOLDTESGUPG-AAADROOOSA-N 457.435 1.649 30 40 JDEB biogenic C[C]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 1560407692 TXOZIFIFBNTDNM-SBTDHBFYSA-N 471.438 1.971 30 40 JDEB COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 32508385 ABLPKJSQBWHWBU-PKNAGCDMSA-N 469.585 1.817 30 40 JDEB C=C(C)N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(C(=C)C)CC3)cc2)CC1 100674543 CROSMNWNJGZOFL-DNQXCXABSA-N 474.646 1.468 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)c1=O 13113392 GXJUOJDTCDFOGA-HXUWFJFHSA-N 491.504 1.523 30 40 JDEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 13683805 HPVALBPFJLASCI-HXUWFJFHSA-N 451.479 1.779 30 40 JDEB COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(CC#N)cc3)CC2)cc1OC 22025356 YJKBSRKLTUUFBO-IBGZPJMESA-N 475.567 1.516 30 40 JDEB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N 57286372 IINAHTNQQSNMQW-QGZVFWFLSA-N 499.618 1.774 30 40 JDEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1O 100544537 DWOBXNQSWUSUNN-IXORVSQSSA-N 464.482 1.405 30 40 JDEB C=CCNc1nc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cs1 13097561 ACOYQZLMHUPWKQ-UHFFFAOYSA-N 480.568 1.866 30 40 JDEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNCCO)cc1 25180683 XUOJPGWRSJNQCS-FQEVSTJZSA-N 454.479 1.642 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634548 QYRDXZMRZGMIOK-GXWWUJSJSA-N 463.331 1.152 30 40 JDEB C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1 100428845 RKAVZTPIOWYIJW-UHFFFAOYSA-N 486.638 1.871 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)cc1OC 12881402 BTZXOLDTESGUPG-NDFRZNTCSA-N 457.435 1.649 30 40 JDEB biogenic O=C(OCC(=O)N1CCN(c2ncccn2)CC1)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 18466905 RIGCIXCKXZHRSW-RUDMXATFSA-N 455.437 1.026 30 40 JDEB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 23409542 XVQAZMOMUSBIMS-UHFFFAOYSA-N 466.541 1.925 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118936112 KRTLUNZEHYQHDL-XBNFCJRLSA-N 462.587 1.267 30 40 JDEB NC(=O)C1=c2s/c(=C\c3ccco3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 16476505 OGTBISQPPNGAHN-TXQCQQFXSA-N 459.483 1.368 30 40 JDEB CN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 32508453 YXGWHTVFWSGOMH-KVJSUASHSA-N 453.586 1.849 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@@H](O)COc1ccccc1 9282535 ZSJPQPGQAQXMON-JKHIYUEESA-N 452.446 1.448 30 40 JDEB Ic1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1 15011946 CWCAHEZZBUQXMR-WOJGMQOQSA-N 485.286 1.188 30 40 JDEB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1OC 22056437 DHPPJCIQWAFLTL-GOSISDBHSA-N 461.540 1.322 30 40 JDEB O=S1(=O)CC[C@H](NS(=O)(=O)c2ccc(/N=C(\O)c3cc(N4CCOCC4)ccn3)cc2)C1 23989893 SRNLWXLEILTRJX-INIZCTEOSA-N 480.568 1.020 30 40 JDEB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 36386045 JOHHTPCBIYOLHS-UHFFFAOYSA-N 461.544 1.741 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)c1 10274056 LPXSZUKPVWQHQV-NPSPNJCMSA-N 477.525 1.277 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 13585370 VCBNPTWPJQLHQN-NYAJDEOCSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 102928441 HUGKZQXSSFTTCT-YDJIHCHBSA-N 489.550 1.284 30 40 JDEB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O 9580833 MHAPQGFNNICJLK-FQEVSTJZSA-N 450.846 1.593 30 40 JDEB C=CCn1c(=S)sc2c(=O)n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnc21 23106905 PWMZYGLPJKLEQC-UHFFFAOYSA-N 465.582 1.181 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311898 RXKQRFRAPMTFET-PSZSPSSTSA-N 453.325 1.696 30 40 JDEB CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O 2417217 KJHXIHAFEAVYOK-TWIJEWRYSA-N 461.543 1.660 30 40 JDEB Cc1cc(/C=N/NC(=N)N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 3232399 HQPZYVLHQACOBB-MFKUBSTISA-N 473.603 1.532 30 40 JDEB CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 71789743 BXFOFFBJRFZBQZ-ALYZKNQBSA-N 466.527 1.693 30 40 JDEB in-vitro Cn1c(O)c(C(c2ccc(C#N)cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409096923 LARVFZQAKJAIFP-UHFFFAOYSA-N 457.537 1.683 30 40 JDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851413 FVSVTUWFXXSAIE-FQEVSTJZSA-N 454.502 1.836 30 40 JDEB C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 29867851 XFPKPMQUDSYSHD-BGARDKSCSA-N 465.510 1.246 30 40 JDEB COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(NC(C)=O)cc3)NC2)cc1OC 19330304 XETKPIMJQZQCHF-UHFFFAOYSA-N 461.544 1.359 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3[C@@H](OS(=O)(=O)c4ccc(C)cc4)CO[C@H]23)cc1 85951305 LFXDGKWHPSDRCT-VNTMZGSJSA-N 454.522 1.949 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)c(OC)c1OC 8790546 CVGWRXFABVNKOQ-HFJBFSCWSA-N 499.472 1.754 30 40 JDEB biogenic N#C/C(C(=O)N1CCCC1)=c1/s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1 35144258 WESHXKDZFGZKJB-XXSZIECXSA-N 459.527 1.812 30 40 JDEB C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(=O)OCc1ccccc1)c(=O)n2C 16991715 ARQRFWZJQZXHHY-UHFFFAOYSA-N 462.510 1.937 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310116 VXGWGSAQWATYDS-VVHCWVASSA-N 478.932 1.060 30 40 JDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc(C(=O)O)cc2)cc1 104145035 JUYDEOVYAOPDKN-QNGOZBTKSA-N 484.552 1.894 30 40 JDEB O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 9385020 MZGBLTGBSWPVCY-UHFFFAOYSA-N 457.541 1.864 30 40 JDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35310463 INRYSMPTQWQAMN-QGZVFWFLSA-N 462.572 1.495 30 40 JDEB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 22917395 LDPCVNXUGCDJCP-UHFFFAOYSA-N 451.546 1.980 30 40 JDEB CCN(CC)C(=O)CN1C(=O)[C@H]2CC/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@H]2C1=O 100922814 CEZFLPQKPPGQCT-PYUWXTJOSA-N 460.447 1.924 30 40 JDEB CCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O 102957828 LABLVXYDAPCUIC-UYLNCSMPSA-N 464.507 1.619 30 40 JDEB C=CCNc1nc(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cs1 9467932 RSFZEFCLLYRLDJ-UHFFFAOYSA-N 484.538 1.431 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc12 11022849 OJIPASUBJWPUFU-KBPBESRZSA-N 461.569 1.356 30 40 JDEB COc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N(CCO)CCO)c(C#N)c32)cc1Cl 25702778 RQVTXENGDJNYOO-UHFFFAOYSA-N 483.916 1.340 30 40 JDEB COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8809492 OVXBEOMLPGIAEB-HDDDNDSPSA-N 498.927 1.971 30 40 JDEB C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 9714477 DSNKFYZGHCXZCZ-UHFFFAOYSA-N 459.348 1.542 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)cc1 10453411 AKKOQCRERSKAMA-UHFFFAOYSA-N 491.367 1.584 30 40 JDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 100743343 YQJUXTGBQNAGHT-SEXOINJZSA-N 490.560 1.770 30 40 JDEB biogenic N#Cc1c(NC(=O)CCN2CCN(CC(=O)N3CCOCC3)CC2)sc2c1CCCCC2 22921714 PBIXTSUHLTZUIF-UHFFFAOYSA-N 459.616 1.694 30 40 JDEB Cc1cccc(NC(=O)CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C 23039051 MYYDBKYZJAYBMA-UHFFFAOYSA-N 483.594 1.579 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 25177104 ZIGUTVNQPAXHHV-UHFFFAOYSA-N 483.594 1.730 30 40 JDEB CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239412319 SOBYJNVPAZDYKQ-SGCGGLILSA-N 473.519 1.546 30 40 JDEB biogenic COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C#N)c3)[C@H]3CO[C@@H]2O3)CC1 12483956 KONIYMJNZOQGRF-ZSXJVMONSA-N 479.537 1.364 30 40 JDEB biogenic,in-vitro CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 12891205 MZBRWHXJTIDMJH-SFHVURJKSA-N 476.580 1.536 30 40 JDEB N#Cc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 22805477 MFTZFGAXUVCBIC-XMMPIXPASA-N 466.607 1.892 30 40 JDEB CCOC(=O)/C(C#N)=c1/s/c(=C/c2cc(OC)c(OC)c(OC)c2)c(=O)n1-c1ccccc1 8756029 XWLWJAXDZOQGFE-JVBZFUELSA-N 466.515 1.991 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccccc31)n2CCCOc1ccccc1 9849192 GJCOZLBDBFLGTD-UHFFFAOYSA-N 459.466 1.661 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 32507885 TWHAGJDXNDYXSR-QPUKBWEESA-N 483.568 1.537 30 40 JDEB CCN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1)S(C)(=O)=O 8707214 CSNZLSDGGBCZMB-JOCHJYFZSA-N 454.508 1.994 30 40 JDEB CCN1CCN(c2c(/C=C3\SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 11614265 WWSLXPRGQHDPJX-AQTBWJFISA-N 475.640 1.945 30 40 JDEB CNCc1ccc(CSCCN/C(=N/S(C)(=O)=O)NC[C@H](O)c2ccc(O)cc2)o1 11616142 GZPOYVTZKHVRHE-SFHVURJKSA-N 456.590 1.166 30 40 JDEB investigational COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)c1 12881755 QETZSUDKXBUOGJ-ASTMVQESSA-N 470.434 1.144 30 40 JDEB biogenic COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c1 12883631 VDKXCDZBUZPRRR-MLKOFBSYSA-N 457.435 1.649 30 40 JDEB biogenic N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 35268040 XJZSPBRBLIXHDC-UHFFFAOYSA-N 473.580 1.152 30 40 JDEB CC(C)(O)[C@H](O)C[C@](C)(O)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 253503894 ALVRQJPOARKKNU-ITFHNKGUSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro CCOC(=O)C1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C[C@H]2CCCO2)CC1 12531264 QHYHEOHTRIBTBA-CQSZACIVSA-N 479.541 1.513 30 40 JDEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C 4040194 HSOGQOHAPPJRHW-HXUWFJFHSA-N 468.510 1.724 30 40 JDEB N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 9210462 KYXAFZJSWUTVFJ-QWXGMBFCSA-N 462.487 1.169 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310095 FDPBQVLOYCALQC-HZFOHNAASA-N 462.933 1.823 30 40 JDEB C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 8944695 FMFCVXDRVXOOSE-DOMZBBRYSA-N 484.538 1.320 30 40 JDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1 13232330 XQULEUQSCZOEEF-BIXBROTJSA-N 478.509 1.626 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 5410017 XYDKBCJHVLMYMJ-APIWJUASSA-N 480.510 1.387 30 40 JDEB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C#N)c4)c(=O)c3s2)C1 67226349 QNOBGHXOZHUBSY-OAHLLOKOSA-N 465.539 1.716 30 40 JDEB NC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409407590 MVXUHLLFQAUXCR-FCIDVOKBSA-N 463.244 1.362 30 40 JDEB CO[C@@H]1O[C@@H]2CO[C@@H]([C@H]2OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 104052111 ADHOPUKMHHXOBB-NXNFSMPISA-N 484.548 1.922 30 40 JDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cccc(C(=O)O)c2)cc1 1655574 KQSBEOWIAPTJMM-RCCKNPSSSA-N 484.552 1.894 30 40 JDEB CCOC(=O)N1CCN(C(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 4057352 ORQIWOLUGMYEPN-CVEARBPZSA-N 452.558 1.090 30 40 JDEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc3C2=O)c1 8790061 LFWBWQDMIALNPV-KCBNLNMNSA-N 454.435 1.525 30 40 JDEB biogenic C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1sccc1C#N 12554834 IJHQYAPLSIPNDO-AWEZNQCLSA-N 492.579 1.891 30 40 JDEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1 59523019 ZEAYQHSQXSFBOP-RCCKNPSSSA-N 463.516 1.348 30 40 JDEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc3c(cc21)OCCO3 95472255 FWNIEGNBIGKBDI-XMMPIXPASA-N 482.460 1.876 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311894 RXKQRFRAPMTFET-PYMGFVNVSA-N 453.325 1.696 30 40 JDEB C=C1[C@@]23O[C@@]45C(=O)O[C@@](C)(C(=C)[C@]4(C(=O)O[C@@H]5C)[C@@]2(C)CC[C@@]12C=CC(=O)OC2(C)C)[C@H]3O 100060288 IQBUQLYYAHHCGX-LZAUEOALSA-N 456.491 1.906 30 40 JDEB biogenic,in-vitro O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317499 RPCJOQZFFNOWED-HFXWAVGVSA-N 490.559 1.968 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2C[C@@H](O)COc1ccccc1 6444807 HTRIETJBTOLKLR-QHBIDGPYSA-N 450.455 1.015 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 32639629 PJKHFUYBQAPLGK-GOIBHPIQSA-N 483.568 1.932 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)c2ccc(S(=O)(=O)N(C)C)o2)nc1 62581265 RUVXRTKLUZJQRI-CQSZACIVSA-N 454.530 1.445 30 40 JDEB CC(=O)N[C@H](CS)C(=O)O[C@@H]1c2c(O)cccc2C(=O)[C@@H]2[C@@H]3C(=O)C[C@H](C)C[C@@H]3CC(=O)[C@]12O 253406116 UEVODZMVIMZGHG-GRTNWGKASA-N 489.546 1.159 30 40 JDEB biogenic,in-vitro O=S(=O)(O)c1ccc(/N=N/C(=N/Nc2nnn[nH]2)c2ccccc2)c(S(=O)(=O)O)c1 8817748 PTVVVJPXICYQAZ-HPHQGHHHSA-N 452.434 1.251 30 40 JDEB COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)c1O 9109225 ARTBWLPKIKLIHQ-OWLNGIFZSA-N 480.481 1.023 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(-c2cccc(F)c2)c1C 22786401 KQTQVCSCTYTKAO-HXUWFJFHSA-N 473.574 1.848 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 44181684 HHJTWTPUPVQKNA-VHUZTTEOSA-N 461.640 1.748 30 40 JDEB endogenous,in-man CCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1nnc(-c2ccco2)o1 9257012 OGOGIYQIFFRACB-UHFFFAOYSA-N 498.565 1.946 30 40 JDEB C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1505840532 MDZBPKCRHCGXPD-XNBWIAOKSA-N 464.467 1.877 30 40 JDEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCCCO)CC3)nc(-c3ccco3)c2CO1 20647549 ZZGPSBWLDILFFR-UHFFFAOYSA-N 467.526 1.212 30 40 JDEB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1S(=O)(=O)NC1CC1 35351384 KLJVAZSZEYOYOE-UHFFFAOYSA-N 492.579 1.859 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1 9609812 FUNHMGRBJVKNSI-GOSISDBHSA-N 456.549 1.894 30 40 JDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)COCC(=O)O 118917836 UGAMJALKBNFFGU-ZREJNZRDSA-N 478.538 1.434 30 40 JDEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)c1 408718422 NPTQWPIFDZKLOH-OEAKJJBVSA-N 450.459 1.802 30 40 JDEB C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 8655373 LTKHPMDRMUCUEB-IBGZPJMESA-N 477.477 1.193 30 40 JDEB in-vivo Cc1c(NC(=O)/C=N/OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C 3290300 NAXLIAVHRHTLDL-BRJLIKDPSA-N 465.466 1.470 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 15821362 YOWNZALPOAYKHL-UHFFFAOYSA-N 464.494 1.607 30 40 JDEB C=C1C(=O)[C@@]23[C@H](O)[C@@]1(O)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 103214262 OGCASFWCVLELAH-XHOJBVIHSA-N 450.528 1.294 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2scc(-c3ccco3)c2c1=O 3458269 BNGRYSUCQBQPNG-UHFFFAOYSA-N 485.547 1.859 30 40 JDEB C#CCNC(=O)C[C@@H]1c2nc(NC(=O)N3CCOCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222288 CYBWYYBWKXKLSL-FJPMOXAOSA-N 490.626 1.562 30 40 JDEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 9728129 WZWWHDWKPXYWFI-GOSISDBHSA-N 496.545 1.215 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC=C(c3ccc(O)cc3)CC2)CC1 57380564 HGLRULNZGPGCKT-UHFFFAOYSA-N 466.563 1.886 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/N[C@@H]3CCS(=O)(=O)C3)C(=O)C[C@H]1C)C2=O 1547212355 SOHZAJGKUZTYKC-IWTSWETDSA-N 483.926 1.510 30 40 JDEB COC(=O)[C@@]1(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 9044000 LLNUFVTVLZRLCP-FZONSQQESA-N 455.467 1.060 30 40 JDEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1CCS(=O)(=O)C1 12748272 AWPGMWHYPHYVIX-HIFRSBDPSA-N 464.569 1.892 30 40 JDEB C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(CCC#N)c1ccccc1 8744776 CQXOIXJORYPHGB-INIZCTEOSA-N 454.508 1.994 30 40 JDEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)c1OC 8790037 FMOAXLGTXJKOCG-OADJVDCOSA-N 470.434 1.144 30 40 JDEB biogenic O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35326406 FESYLVJFCICESA-UHFFFAOYSA-N 483.550 1.653 30 40 JDEB CC(C)OC(=O)[C@H]1[C@H](c2ccccc2C(F)(F)F)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21 13757207 GHQFWLOSZZWTAP-OPOADAIRSA-N 462.428 1.728 30 40 JDEB CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]12 100910849 BXMQOBALVZAYKB-ZQIUZPCESA-N 494.481 1.509 30 40 JDEB CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1 409409802 XEYDBKHZSGVRQZ-HZVDNRATSA-N 453.476 1.912 30 40 JDEB C=C(C)Cn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 9057717 CAAJSHNRFPUXPT-ODCIPOBUSA-N 477.319 1.933 30 40 JDEB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(C#N)cc2)CC1 9125745 QCXMWRVNDCUPCA-UHFFFAOYSA-N 499.593 1.348 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3cc(Br)ccc3n2)CC1 23732049 XDRDWAYMWDOVSY-UHFFFAOYSA-N 488.367 1.835 30 40 JDEB C=CCn1c(SCC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)nnc1-c1ccncc1 36646214 KZBCYYYNWPSGTK-UHFFFAOYSA-N 475.538 1.996 30 40 JDEB COc1ccc(CCN2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)cc1OC 40387470 GSBVCCFAPSIVBR-UHFFFAOYSA-N 462.557 1.406 30 40 JDEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 37246200 NOBJEVPZRDRSTC-CQXMTJGFSA-N 463.508 1.615 30 40 JDEB C=CCn1c(O)c([C@H]2c3cccc(OC)c3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 16971912 MDHJKGIFBPZCTM-CYBMUJFWSA-N 452.423 1.171 30 40 JDEB C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2CC[C@@]1(O)C3 141487735 OQPOFZJZPYRNFF-QMZIKFOASA-N 480.598 1.414 30 40 JDEB biogenic,in-vitro COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1 8853725 QIPRPFJTADSASY-INIZCTEOSA-N 487.534 1.701 30 40 JDEB COc1ccc(CCn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)cc1 9914358 FCFAAJLYUUEDCC-UHFFFAOYSA-N 473.493 1.453 30 40 JDEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851522 BSNZDVCIJKWAGW-HXUWFJFHSA-N 454.502 1.836 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1 35286910 CXLUQXKPMYPSNX-UHFFFAOYSA-N 473.580 1.152 30 40 JDEB CCCCCN1C(=O)[C@@]2(C3=C(O)N=C(N4CCOCC4)NC3=NC(=O)[C@@H]2C#N)c2ccccc21 40385301 LSMRYEDWUHQDDY-FYSMJZIKSA-N 462.510 1.601 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C 102860658 WDRQMZZNDBTTGJ-QOJBNDRUSA-N 468.510 1.567 30 40 JDEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC 2421494 KLPRYKDWFZOFGT-JKKXZILISA-N 491.569 1.668 30 40 JDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O 4340355 APGDTXUMTIZLCJ-QRDBMATOSA-N 460.523 1.973 30 40 JDEB N#CCCN(C(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccccc1 12586420 FZNPJTLHVNKKET-UHFFFAOYSA-N 498.609 1.171 30 40 JDEB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C 118926964 MBWSSSGISWBMMZ-PJQUMXKJSA-N 492.565 1.868 30 40 JDEB Cc1cc(Nc2nc(C(=O)NC[C@@H]3COCCO3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 585293046 CQZWELKEOXUSLD-HZPDHXFCSA-N 457.560 1.833 30 40 JDEB CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 9329366 JUTOCFPSMFNQMK-IFDPLDCXSA-N 465.506 1.863 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1 23882081 DCTJABBMKWGDJC-XMMPIXPASA-N 479.562 1.606 30 40 JDEB COc1ccc(CN2/C(=N/c3ccc(OC)cc3)S[C@H]3[C@@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1 8295876 BKLCOFRPKNZJGD-XGTXPILMSA-N 457.552 1.905 30 40 JDEB biogenic,in-vitro N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 8825007 BRRJHHLALSGWJB-QGZVFWFLSA-N 456.499 1.583 30 40 JDEB N#Cc1c(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n[nH]c1N 9744132 AZEQALILZPEIQH-UHFFFAOYSA-N 482.522 1.798 30 40 JDEB CC(C)OC(=O)[C@]1(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 33657672 LNQSYYQUSLSJQZ-JJDSTIRJSA-N 462.428 1.728 30 40 JDEB CC(C)(O)C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 514287872 KFDXTFNNJRBTMR-PLLNICKNSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 3301907 GZLVSOKXXNTLKR-UHFFFAOYSA-N 457.508 1.811 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\N[C@@H]3CCS(=O)(=O)C3)C(=O)C[C@H]1C)C2=O 1547212358 SOHZAJGKUZTYKC-RWLFCAHRSA-N 483.926 1.510 30 40 JDEB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 23854433 DSYZVAYYFQWFSS-VWLOTQADSA-N 493.589 1.778 30 40 JDEB CCNS(=O)(=O)c1cccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 33022123 KAWMABFIYHIZLZ-UHFFFAOYSA-N 452.540 1.987 30 40 JDEB N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1Cc1ccccc1 33660137 FUZJIVLOEWPGHA-FIXAYNGVSA-N 497.523 1.921 30 40 JDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)O 409406413 QNGZATQGQAJRMP-KUDNYVPYSA-N 496.257 1.904 30 40 JDEB Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N 2253771 MOUPVQAIMCIXCC-AYCSXLNKSA-N 460.581 1.782 30 40 JDEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1 2431453 NWFBGJAKJFGBTC-YVTGISGXSA-N 461.543 1.660 30 40 JDEB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1OC 21185250 OXGUXCIUOZXUOM-UHFFFAOYSA-N 451.526 1.271 30 40 JDEB CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 32502811 KPUGPCMXWKDMGK-PKNAGCDMSA-N 468.601 1.879 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 32508238 TWBOXQPGBCZDTO-SVYHPHICSA-N 469.541 1.541 30 40 JDEB C=CCn1c(Cc2csc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)n2)n[nH]c1=S 105142897 DUNQHHQWMONKLS-DPDCMNJDSA-N 456.553 1.920 30 40 JDEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1 20283365 VWSUVQLLZNTQCE-UHFFFAOYSA-N 477.568 1.028 30 40 JDEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 14075594 CPQVEPXZRZIOAE-AWEZNQCLSA-N 470.555 1.695 30 40 JDEB N#CCn1c(COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)nc2ccccc2c1=O 3420131 MKWPCZTVYPPLHP-UHFFFAOYSA-N 498.517 1.493 30 40 JDEB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 31582907 UYTBETZJYYOFRP-UHFFFAOYSA-N 468.514 1.235 30 40 JDEB COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O 9458675 JBLCSSXKUZOUTF-IBGZPJMESA-N 458.423 1.896 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2C1=O 13008902 HENHRNDNXKCLRP-UHFFFAOYSA-N 457.483 1.754 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257434471 HHJTWTPUPVQKNA-RDSBZSJNSA-N 461.640 1.748 30 40 JDEB Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(C(=O)CSc3nc(C)nc(C)c3C#N)CC2)n1 14246785 SMDDOIRRSQCKAA-UHFFFAOYSA-N 496.622 1.799 30 40 JDEB C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 20648003 DJUOLQBKORNSDO-KRWDZBQOSA-N 477.565 1.617 30 40 JDEB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)C1=O 21405730 YBHZMIZHQRUWSR-AREMUKBSSA-N 474.565 1.954 30 40 JDEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1CCS(=O)(=O)C1 12748260 AWPGMWHYPHYVIX-UKRRQHHQSA-N 464.569 1.892 30 40 JDEB C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(CC(=O)NCc3ccccc3)nc12 38486847 DWXBRTBFHQJESM-QGZVFWFLSA-N 488.548 1.842 30 40 JDEB Cn1c(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)nc2n(C)c1=O 23112764 ONJMSTZPKMHCIJ-UHFFFAOYSA-N 484.538 1.135 30 40 JDEB N#CCCNS(=O)(=O)c1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c1 32901505 YMGHMWAAWLFKRT-UHFFFAOYSA-N 469.567 1.711 30 40 JDEB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C(C)C)cc1 101253026 UPPZSWFUJMWHGA-FQEVSTJZSA-N 479.555 1.144 30 40 JDEB COc1ccc2c3c(n(N4C(=S)N[C@@H]5C[S@@+](=O)(O)C[C@H]54)c(=O)c2c1OC)-c1ccccc1C3=O 1547208842 HTBWURXFMCWMKP-HUUCEWRRSA-P 498.562 1.780 30 40 JDEB CCN(CC)c1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319192 BUHAREWGAOQDTJ-PAMSCFNVSA-N 469.585 1.544 30 40 JDEB N#Cc1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(N)c2c(N)nc(SCC(=O)O)cc12 23486805 IATCOQLNZPBWKW-UHFFFAOYSA-N 493.549 1.893 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 9508345 WYBBTUVMHGNOSR-GOSISDBHSA-N 496.545 1.215 30 40 JDEB O=C1C(=O)N(Cc2ccccc2)[C@@]23C1=C(c1ccc(F)cc1)O[C@@]2(O)c1ccccc1C3(O)O 3624880 XINAIGCVRKMTTL-RSXGOPAZSA-N 459.429 1.914 30 40 JDEB C=CCn1c(=O)/c(=C/c2ccc(N3CCOCC3)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2 3174893 MFWHCKBXKFVLTG-DNEIMJECSA-N 488.617 1.802 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308392 LWZDDVLAVRENOL-PKOXEUABSA-N 452.432 1.408 30 40 JDEB O=C1C[C@H]2CC[C@]1(CS(=O)(=O)OCCCCOS(=O)(=O)C[C@@]13CC[C@@H](CC1=O)C3)C2 1614132 KASFJODQFYHXHD-NFQUHZNNSA-N 462.586 1.978 30 40 JDEB CC(C)OC[C@H](O)Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 8661019 DSOLXPZCKFHZSH-YYBSAPHASA-N 479.335 1.418 30 40 JDEB COc1ccc(CCn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 8969964 ZZBDJRPJDNASEO-UHFFFAOYSA-N 459.466 1.443 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)c(OC)c1 12882093 QPKAPQHTDBQWEC-BFFUFPRDSA-N 457.435 1.649 30 40 JDEB biogenic Cc1cc(S(=O)(=O)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)ccc1Br 13108101 SMMAAFWHDJIVSF-IBGZPJMESA-N 469.405 1.872 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 32639628 PJKHFUYBQAPLGK-QPUKBWEESA-N 483.568 1.932 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 118914382 SMSMUZPFFJLROV-PQPSLBBLSA-N 492.609 1.520 30 40 JDEB N#Cc1c(CCCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)n[nH]c1N 12506369 HHJOCCQGWWIYSW-SFHVURJKSA-N 494.581 1.649 30 40 JDEB CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O 37246201 LPVHBCBYCLTQLX-ZKPZVSKHSA-N 477.535 1.892 30 40 JDEB CC/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(OC)c(OC)c1 59502990 MMLJNVIBUYHZFZ-YZSQISJMSA-N 457.535 1.788 30 40 JDEB Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1S(=O)(=O)Nc1ccc(Br)cc1 9282988 UFUVJVMRUHEFMW-UHFFFAOYSA-N 480.300 1.692 30 40 JDEB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9463314 FRLYIHIJWYXEFS-QHCPKHFHSA-N 484.578 1.611 30 40 JDEB N#CCCN(C(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 9961593 ONMVPPRQUIWELF-UHFFFAOYSA-N 458.471 1.744 30 40 JDEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223185129 QITFXEMYRUMIOQ-OAQYLSRUSA-N 461.559 1.959 30 40 JDEB C=CCN(CC=C)C(=O)Cn1c(=O)/c(=C\c2cc(OC)cc(OC)c2)s/c1=C\C(=O)OCC 33431834 ONUIDBFWTPJXGY-SIHLFLJHSA-N 472.563 1.300 30 40 JDEB CCOCCC/N=C(\NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)NCc1ccc(OC)cc1 58366347 CWSPWDDJDUGDNB-RTBURBONSA-N 470.636 1.596 30 40 JDEB COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC#N 9561692 JTRCJMWYVOPWNH-WEVVVXLNSA-N 473.507 1.160 30 40 JDEB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC1 9671788 QAXOSYXCLGRESA-QFIPXVFZSA-N 479.555 1.472 30 40 JDEB CC(=O)/N=C1\NC(=O)/C(=C/c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)S1 27531908 BDSNNJXCUUOGPT-WQRHYEAKSA-N 461.500 1.374 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccnc1 408944660 GWSCEVCSQJSUQW-DERHHAASSA-N 469.498 1.602 30 40 JDEB CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4921668 JIEJIXLALRVVJF-WIRSXHRWSA-N 450.465 1.785 30 40 JDEB COc1c(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408721361 QCXVJHARRNUJPJ-UKWGHVSLSA-N 480.401 1.875 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C\c3cccc(OC)c3)c2=O)=C(C#N)[C@@H]1c1cccc(OC)c1 2371967 DGJJVPDAUMSKCZ-FJZBCQJGSA-N 475.526 1.528 30 40 JDEB CN(C)c1nc(N/N=C/c2ccccc2I)nc(N2CCOCC2)n1 8872859 YXLUDNBCBQKOCP-WOJGMQOQSA-N 453.288 1.825 30 40 JDEB N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 9159530 YRKSKDZNKHASHY-LPSKUTMRSA-N 451.935 1.914 30 40 JDEB C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1 22806333 ROBAEYDFGCNVDQ-OIBXWCBGSA-N 450.539 1.616 30 40 JDEB CN(CC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1 22968582 SMRJRPAEXIQHKB-MRXNPFEDSA-N 493.611 1.671 30 40 JDEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223254941 LEDKHXMUVSIVTL-QFIPXVFZSA-N 473.595 1.829 30 40 JDEB COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CCCC3)cc1 5956119 UNYDCIUYILQIRL-NBYDKTAJSA-N 458.536 1.616 30 40 JDEB COc1ccccc1C[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 23408568 AYAWSKYXTIVPLE-XMMPIXPASA-N 497.577 1.384 30 40 JDEB C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 13569953 DJUOLQBKORNSDO-QGZVFWFLSA-N 477.565 1.617 30 40 JDEB C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc1 16736640 AKPOWWUGJYMAFE-HNENSFHCSA-N 459.487 1.133 30 40 JDEB CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 85534376 HHJTWTPUPVQKNA-IIOGMZAWSA-N 461.640 1.748 30 40 JDEB COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCN1CCOCC1 102748509 OSVHHWVYBXRZIE-JBCNATCCSA-N 454.527 1.799 30 40 JDEB C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C](CCC(=O)O)C(=O)O)cc1 1560410195 ICFOKJVNGLPEPA-CQSZACIVSA-N 476.473 1.145 30 40 JDEB NC(=O)C1=c2s/c(=C\c3ccco3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 16476502 OGTBISQPPNGAHN-WBILKINKSA-N 459.483 1.368 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3[C@H](OS(=O)(=O)c4ccc(C)cc4)CO[C@@H]23)cc1 85951300 LFXDGKWHPSDRCT-FGYAAKKASA-N 454.522 1.949 30 40 JDEB C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O 1413545 FBTNOKXSWNAUPG-UHFFFAOYSA-N 479.514 1.694 30 40 JDEB Cc1ccccc1C(=O)/C=c1\s/c(=C\c2cccc(C#N)c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 11077874 IGVIEOSNPRAJHP-WUFXOJARSA-N 487.581 1.877 30 40 JDEB CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32502813 KPUGPCMXWKDMGK-MYSGOMSKSA-N 468.601 1.879 30 40 JDEB C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC)c2ccccc21 989388 DUMAGXIPQVCCOH-DEOSSOPVSA-N 470.478 1.601 30 40 JDEB COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)c(CN3CCOCC3)c2)n1 22707648 VSCNVCKVBNESOK-FSJBWODESA-N 471.543 1.734 30 40 JDEB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9245012 IAFVGTODMCWBFY-IBGZPJMESA-N 496.636 1.456 30 40 JDEB N#CC1(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)CCCC1 12850307 GUNVWAOIIJHLAT-UHFFFAOYSA-N 450.542 1.893 30 40 JDEB CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O 13096657 RBKWBKWUAZDUIC-UHFFFAOYSA-N 463.560 1.987 30 40 JDEB CN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 24147124 AUNNJFVWAWBFDS-RUZDIDTESA-N 465.481 1.867 30 40 JDEB C=CCNC(=O)CN1CCN(C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1 29983473 APWDAIBPFRNZDE-UHFFFAOYSA-N 475.640 1.543 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(OC)c1 102745728 FCWQFDDBCCBVGX-JBCNATCCSA-N 453.495 1.853 30 40 JDEB COc1ccc(S(=O)(=O)/N=C2\CN(C)/C(=N/S(=O)(=O)c3ccc(C)cc3)CN2C)cc1 408731552 LRCDHTVZVMEOIQ-FLFKKZLDSA-N 464.569 1.755 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)cc1 23865405 UPZZKTXJTZKQQK-UHFFFAOYSA-N 497.621 1.013 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C 100446493 YOPUAIOVWRBFMF-QOJBNDRUSA-N 468.510 1.567 30 40 JDEB CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c2ccccc21 102604882 TWYIRVSINIJILK-CESHLQFJSA-N 477.517 1.962 30 40 JDEB CC(=O)N[C@H](CS)C(=O)O[C@@H]1c2c(O)cccc2C(=O)[C@@H]2[C@@H]3C(=O)C[C@H](C)C[C@@H]3CC(=O)[C@@]12O 253406115 UEVODZMVIMZGHG-DIDJFAHZSA-N 489.546 1.159 30 40 JDEB biogenic,in-vitro CCCCCCCCn1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 8442217 KUKQAVBFZJPCCV-UHFFFAOYSA-N 451.593 1.745 30 40 JDEB Cc1csc(C2=C(N)N(c3ccc4c(c3)OCCOCCOCCOCCO4)CC2=O)n1 8666162 GLJFPSNYVOXFPS-UHFFFAOYSA-N 461.540 1.989 30 40 JDEB COC(=O)/C(C[C@@H](NNc1ccccc1[N+](=O)[O-])C(=O)OC)=N\Nc1ccccc1[N+](=O)[O-] 16189631 XLWAYZPCTHIHEJ-AMIRFAGSSA-N 460.403 1.992 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308723 KFZBJBGWVHAPFF-ZJJJRPFJSA-N 453.325 1.696 30 40 JDEB COc1c(O)ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)c1[N+](=O)[O-] 408718477 PYLAOBHFZPCWJM-ZVHZXABRSA-N 480.485 1.811 30 40 JDEB C/C(COc1ccc(Cl)cc1Cl)=N\Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 8918560 CJQACVUJEJELMU-RDMUAEILSA-N 498.327 1.194 30 40 JDEB biogenic O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc3c(c2)OCCO3)cc1)N1CCOCC1 9373411 GHTKVYJBSSNETF-KGENOOAVSA-N 462.553 1.799 30 40 JDEB C=CCc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O 409216922 MKNFDEXLMSDXDH-HAHDFKILSA-N 455.519 1.434 30 40 JDEB COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1OC 3624871 HIBCBSSMBPASHF-ZCYQVOJMSA-N 467.474 1.248 30 40 JDEB CSc1nc(O)c(/N=C(/C)C(C)=O)c(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 104277303 BHIGAJQJWPZXJF-KOUDQNEZSA-N 498.514 1.149 30 40 JDEB COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32508431 GQCHTDUVKXVXCP-MVPMXXAQSA-N 455.558 1.821 30 40 JDEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc(OC)c3)c2=O)=C(C#N)[C@H]1c1cccc(OC)c1 1056451 XPQDCDUXUZCAIJ-GUBQRQEFSA-N 489.553 1.918 30 40 JDEB CCCN1C(=O)/C(=N\OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21 3340171 VFGBTZVNDACBSY-LVWGJNHUSA-N 486.550 1.824 30 40 JDEB CC(C)OC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F 33657669 LNQSYYQUSLSJQZ-NWZZKEMCSA-N 462.428 1.728 30 40 JDEB CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1 23297660 VZNRCSNWFSLDPR-UHFFFAOYSA-N 451.526 1.486 30 40 JDEB Cc1cc(C)nc(N/C(=N/C(=O)CCN2C(=O)c3ccccc3C2=O)NCCc2cnc[nH]2)n1 14729871 YCDQYNQMPCCWOB-UHFFFAOYSA-N 460.498 1.630 30 40 JDEB N/C(=N\[N+](=O)[O-])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 94568741 YXSUFMQQJVVWRC-KRWDZBQOSA-N 473.446 1.705 30 40 JDEB Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N 2253772 MOUPVQAIMCIXCC-XGHPXPSOSA-N 460.581 1.782 30 40 JDEB N#CCCNS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 19298520 ZTRYDSJAYNYFMC-FQEVSTJZSA-N 457.508 1.635 30 40 JDEB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 34800030 VHESBSQLAVYEED-UHFFFAOYSA-N 494.595 1.863 30 40 JDEB C=CCn1c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2ccccc2c1=O 19314534 OTCRLEDXMSBFKE-INIZCTEOSA-N 462.597 1.006 30 40 JDEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 19355045 WLGVYUDUFBFXGX-UHFFFAOYSA-N 473.555 1.944 30 40 JDEB C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 14230172 WUCDIIPXALXEKD-NRFANRHFSA-N 451.512 1.706 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccncc1 408957908 UNCZYEXYUDMNSN-DERHHAASSA-N 469.498 1.602 30 40 JDEB Cn1nnnc1CCN(CCN(CCc1nnnn1C)/N=C/c1ccccc1)/N=C\c1ccccc1 5395797 ZEWXVMPIPRXGQP-GAHATOAQSA-N 486.588 1.191 30 40 JDEB CC(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)O 98044059 DFRJUCRLHBFCFW-QGZVFWFLSA-N 482.603 1.678 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 101316048 DKWNYUZLGBHVKU-ZJJJRPFJSA-N 497.776 1.805 30 40 JDEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)CCN4C(=O)CCC4=O)CC3)nn2c1C 257231376 GGKXWTGAIPGBAS-UHFFFAOYSA-N 494.596 1.826 30 40 JDEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(N)=O 108063772 FUZMRAYVZFGIJY-SXGWCWSVSA-N 469.450 1.760 30 40 JDEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 3435109 GZDUFTWMAVFTHB-MRXNPFEDSA-N 463.537 1.808 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2C1=O 25051616 ULXLKJDSCBBMAO-UHFFFAOYSA-N 458.492 1.955 30 40 JDEB COCOCC(=O)[C@@]1(O)[C@H](OCOC)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 96031592 ILZJMIMHRAHSNQ-RBWIMXSLSA-N 482.545 1.877 30 40 JDEB in-vitro CC(C)(C)OC(=O)N[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O 644163853 VSINIOXPFXUVDW-GFCCVEGCSA-N 467.391 1.415 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 13127448 KARDFZYOOPTACC-UHFFFAOYSA-N 459.528 1.245 30 40 JDEB CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9423230 FDWWTQNDNPQMBC-WZHXCRBMSA-N 456.542 1.568 30 40 JDEB COCCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2Cc1ccccc1 9491145 GSGHXTDESLDPPI-UHFFFAOYSA-N 458.478 1.565 30 40 JDEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)NC1=S 408902438 NQLDNCDYOYZYSO-WEVVVXLNSA-N 459.221 1.718 30 40 JDEB COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 13720048 MQPJMBJOLAOROI-OAQYLSRUSA-N 454.527 1.956 30 40 JDEB Cc1ccc(NC(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1 16957976 VSJZNBQOTJKDQU-BUVRLJJBSA-N 469.370 1.200 30 40 JDEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)N1CCOCC1 409350915 UZLCFMIQMOITJD-UHFFFAOYSA-N 487.310 1.984 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 2061000736 HHJTWTPUPVQKNA-NRKYSZMZSA-N 461.640 1.748 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634549 QYRDXZMRZGMIOK-GHBQHLJCSA-N 463.331 1.152 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 12568980 SUIUSQNBGDHSAS-UHFFFAOYSA-N 473.555 1.036 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 12414133 GDXALNBSKWHAAB-YTIGJDNKSA-N 463.498 1.267 30 40 JDEB C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(=O)NCc3ccccc3)nc12 38486848 DWXBRTBFHQJESM-KRWDZBQOSA-N 488.548 1.842 30 40 JDEB CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1 16806206 QPMAAEBSNMXOFZ-QFIPXVFZSA-N 499.589 1.847 30 40 JDEB C=CCNC(=O)CN1CCN(Cn2nc(-c3cc(OC)c(OC)c(OC)c3)oc2=S)CC1 23256940 GBSIAXUISMWCAE-UHFFFAOYSA-N 463.560 1.776 30 40 JDEB COc1ccccc1-n1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)N1CCOCC1 103369611 VNLAULJFEJZCKV-BXWZLAGQSA-N 453.545 1.331 30 40 JDEB N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)cc1 23846909 CIAYSGIZUIWUAJ-QFIPXVFZSA-N 468.579 1.974 30 40 JDEB CCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(CC)CC2)CC1 95537787 GERVRKJLXUFAIK-UHFFFAOYSA-N 482.416 1.856 30 40 JDEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 9959381 ZIWBBAYZFSLABX-UHFFFAOYSA-N 455.452 1.724 30 40 JDEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCOCC4)CC3)nc(-c3ccccc3)c2CO1 20646472 FOHSHOTXKMNBLV-UHFFFAOYSA-N 489.576 1.979 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 35307381 VXDAJGPSLVKEOE-NRFANRHFSA-N 496.589 1.999 30 40 JDEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccccc1O 100544539 DWOBXNQSWUSUNN-NXYZXBHKSA-N 464.482 1.405 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1 13006163 SIZMFUSJVXJLPE-UHFFFAOYSA-N 467.467 1.194 30 40 JDEB CCOCCCN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 13513471 GSURFBWMUDKOLO-UHFFFAOYSA-N 475.575 1.232 30 40 JDEB C=CCn1c(Cc2csc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)n2)n[nH]c1=S 101244056 DUNQHHQWMONKLS-KUDNYVPYSA-N 456.553 1.920 30 40 JDEB CCOc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC 8694756 QXRUGTOAYJLIJX-XQNSMLJCSA-N 457.535 1.788 30 40 JDEB C=C1C[S@](=O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 8927227 HBKWKOGDTHDLLR-KFPWPRCSSA-N 499.501 1.057 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 12414135 JKQQHSVDSOCHNW-LHSRNITLSA-N 494.508 1.283 30 40 JDEB COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1[N+](=O)[O-] 12520846 WJEKEBRBQIKXTL-UHFFFAOYSA-N 454.486 1.875 30 40 JDEB CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 13206138 MTLFJYPNFUSUOJ-PYGAFPFSSA-N 477.525 1.375 30 40 JDEB COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 102753895 VRSBRULCZJSSCN-JBCNATCCSA-N 454.527 1.799 30 40 JDEB CS(=O)(=O)CC[C@@H](N/C=C1\C(=O)Oc2ccccc2C1=O)c1nc(-c2ccccn2)no1 1547208853 NJBUCQDRKFFNSM-OBEJXRGXSA-N 454.464 1.883 30 40 JDEB N#Cc1c(NC(=O)CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)sc2c1CCC2 22799963 BCFKDCCLNXCQBE-UHFFFAOYSA-N 454.581 1.934 30 40 JDEB O=C(O)c1ccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 33909254 LDNIGDOXZPUHPI-IWIPYMOSSA-N 479.497 1.949 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14701317 FFNIBOGNFGQPMM-UHFFFAOYSA-N 458.540 1.133 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634551 QYRDXZMRZGMIOK-ZSPRGJAKSA-N 463.331 1.152 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8926012 KQLBFSDKKVCBGO-IFRROFPPSA-N 471.434 1.328 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 12587790 QNQOTORLNUCTKA-UHFFFAOYSA-N 459.528 1.245 30 40 JDEB CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 13098175 SQVCBGRQJAPQQV-UHFFFAOYSA-N 450.542 1.708 30 40 JDEB CN(c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1cccs1)[C@H]1CCS(=O)(=O)C1 25387121 QHVDMCOCGYDXCU-NSHDSACASA-N 483.579 1.440 30 40 JDEB C=CCN(Cc1ccc(Br)s1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 9468511 SWPQZFDPGJLASY-UHFFFAOYSA-N 452.334 1.473 30 40 JDEB N#Cc1ccc(NC(=O)CCN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1 26342873 GWOQUQIVYLYQFF-UHFFFAOYSA-N 484.582 1.125 30 40 JDEB CC(O)=C1C=CC(=NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1 137485677 KAXXSSBUMPGRKL-GOSISDBHSA-N 457.551 1.735 30 40 JDEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1O 9138549 WNMTVBAGGVFIOX-UDWIEESQSA-N 466.472 1.785 30 40 JDEB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 13129744 PCZQDPZKLJSKBS-OAQYLSRUSA-N 481.622 1.597 30 40 JDEB Cc1cn(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O 118927784 LFVRBRWYLPREJZ-QCXRVXIQSA-N 468.550 1.856 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 9782172 XIMRKSIREKLSPS-UHFFFAOYSA-N 496.998 1.413 30 40 JDEB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12 16050817 QLRNCZNKJYRQQT-GFCCVEGCSA-N 452.448 1.913 30 40 JDEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 2482375 QLXNTLRIDDVZQX-QHCPKHFHSA-N 456.451 1.211 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(OC)c1 102738935 BXPYZOPSXFFFCA-JBCNATCCSA-N 453.495 1.853 30 40 JDEB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 8881829 SSJAUUWZIYVQKP-HXUWFJFHSA-N 490.538 1.687 30 40 JDEB O=c1c(Cl)c(N2CCN(C/C(O)=N/[C@@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccccc1 58170527 MQYAKIYTBYKMDK-OAHLLOKOSA-N 465.963 1.152 30 40 JDEB CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)O)c(OCC)c1 108174416 HUFFRGKRQWRWCH-REZTVBANSA-N 451.286 1.971 30 40 JDEB CCCCc1nc(N2CCN(C(=O)C(=O)NCCOC)CC2)c(C#N)c2c1COC(C)(C)C2 95475212 BCGFSUFGUIRPLA-UHFFFAOYSA-N 457.575 1.558 30 40 JDEB C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 8818491 ZSFOYFIEAUHINE-NQQQLTFYSA-N 463.483 1.450 30 40 JDEB Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1[N+](=O)[O-] 102612435 ORHZHCUDDZHFDW-UEBMVEOSSA-N 459.480 1.448 30 40 JDEB O=C(O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404650 FBOVBGMTIHHZHH-FCIDVOKBSA-N 464.228 1.962 30 40 JDEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC(=O)N2CCOCC2)c1 409405512 HKXFFJSSJHWBLW-WWLNLUSPSA-N 452.511 1.131 30 40 JDEB COc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8809493 OVXBEOMLPGIAEB-FVWOBLMASA-N 498.927 1.971 30 40 JDEB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O 12946594 OFAVHOGTJYCLPI-INIZCTEOSA-N 463.494 1.638 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 21459799 OTYMTSBTEBGTLZ-KRWDZBQOSA-N 498.565 1.804 30 40 JDEB C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1 23254116 VCJBVLFWUBLTKA-IBGZPJMESA-N 479.647 1.272 30 40 JDEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 37246198 NOBJEVPZRDRSTC-TVASPAASSA-N 463.508 1.615 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(c3ccccc3Cl)CC2)CC1 39987707 XUCIELBOILOTOE-UHFFFAOYSA-N 488.013 1.867 30 40 JDEB O[C@@H](COC(N(F)F)(N(F)F)N(F)F)[C@@H](O)COC(N(F)F)(N(F)F)N(F)F 104206860 TWPFOLGNNIHAKX-IMJSIDKUSA-N 456.144 1.390 30 40 JDEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)NC1=S 107886679 CFHLUVACGKBCCX-UVTDQMKNSA-N 494.367 1.499 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2C1=O 14845664 PSBUWRSQGMBLPF-UHFFFAOYSA-N 484.490 1.524 30 40 JDEB O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1ccc(Br)cc1 30874612 LDZGJEUYKFUDAU-UHFFFAOYSA-N 453.318 1.833 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1C 102866041 KPHXUZDEWJPGGJ-PGVNHDJNSA-N 482.537 1.957 30 40 JDEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1 102893679 ZBVHBKLYFFVHRP-WOOAAIBNSA-N 470.434 1.812 30 40 JDEB COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 32507059 SJGXRQCIEVYYDQ-UABOMPJPSA-N 485.584 1.830 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 35413638 NYJWFZVYFOFWIX-UHFFFAOYSA-N 467.551 1.395 30 40 JDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409346169 LGZXKXLWRRZUBQ-UHFFFAOYSA-N 472.885 1.884 30 40 JDEB CC1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(S(N)(=O)=O)cc2)CC1 25463225 UKZWFGPYGVSAES-UHFFFAOYSA-N 492.565 1.770 30 40 JDEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 2340103 PZMPQJYYQCUALP-UHFFFAOYSA-N 456.347 1.538 30 40 JDEB O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)cc1)N1CCOCC1 3259044 UDZPPIOKMXQGHW-YBFXNURJSA-N 452.514 1.145 30 40 JDEB CN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 35278787 JOWLXPBTOZIQNJ-UHFFFAOYSA-N 463.785 1.781 30 40 JDEB O=C(c1ccco1)N1CCN(C/C(O)=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1 59846768 AORGIWUYLBUSIX-UHFFFAOYSA-N 496.973 2.000 30 40 JDEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2 16010177 NFAWCQBGFWYSGT-PAXILDSZSA-N 493.520 1.438 30 40 JDEB CC(C)OC(=O)[C@@]1(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 33657671 LNQSYYQUSLSJQZ-MXTNKPTQSA-N 462.428 1.728 30 40 JDEB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)cc1 4235830 WFSLLUBNERJFRU-UYWIDEMCSA-N 471.491 1.823 30 40 JDEB biogenic,in-vitro O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2 8996844 XLNCDLQAZMSICS-MOBKVPTQSA-N 465.506 1.997 30 40 JDEB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C 16635061 RBGCFADCDJTFTD-MRXNPFEDSA-N 458.540 1.868 30 40 JDEB C=CCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1 21276927 XNZXRUHGWYENRF-UHFFFAOYSA-N 485.613 1.896 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(OC)c1 102745726 FCWQFDDBCCBVGX-MRJHHRETSA-N 453.495 1.853 30 40 JDEB CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 9493927 BNHIGPBQLIJQMN-GIJQJNRQSA-N 451.486 1.894 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc1 25721025 RTDVRJRTUUIXFA-UHFFFAOYSA-N 463.585 1.495 30 40 JDEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102547749 PXFICWDYVTYNPI-HOGKFDNTSA-N 466.490 1.917 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(Cc2cccs2)c1C 22791992 GCNICJVOVWVHNT-GOSISDBHSA-N 475.640 1.830 30 40 JDEB COC(=O)[C@@H]1C(=O)/C(=C/N[C@@H](C)CN/C=C2\C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C 100745689 ALRYJPRJFPKDTE-KRBFVTFKSA-N 490.553 1.037 30 40 JDEB CCCCc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 95477816 UNDKFJVIXBIHRG-UHFFFAOYSA-N 469.586 1.655 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311896 RXKQRFRAPMTFET-JUIQWEOTSA-N 453.325 1.696 30 40 JDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 4110973 GLDFXNNLPBTTEO-DEOSSOPVSA-N 454.479 1.851 30 40 JDEB Cc1nc2cc3c(cc2n1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)OCCO3 23424959 IHSTVPWXBBCPRT-UHFFFAOYSA-N 453.524 1.952 30 40 JDEB C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)N1CCCC1 33794890 SSOGLWMNOBYSJX-GRNPIWNKSA-N 461.490 1.831 30 40 JDEB COCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 9014555 IWGUWYNDPOSMSB-DJKKODMXSA-N 451.281 1.287 30 40 JDEB Cn1c(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nc2ccccc2c1=O 12762600 JKQOXSRJVJOYGQ-UHFFFAOYSA-N 453.524 1.975 30 40 JDEB Cc1nn([C@H](C)OS(=O)(=O)C[C@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)O)c2nc3ccccc3nc12 16266428 LJMYDNXQPAJUFD-ARFHVFGLSA-O 498.607 1.363 30 40 JDEB O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCN(CCO)CC2)c1 59523025 JCWOJCJHFHZXRR-FYJGNVAPSA-N 477.499 1.068 30 40 JDEB COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)cc1 9849173 UFVGDHVSQWVJMR-GCMSVZMUSA-N 458.519 1.064 30 40 JDEB COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32508387 ABLPKJSQBWHWBU-XNONZUHUSA-N 469.585 1.817 30 40 JDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 32945497 YRETVEQQIBVNOH-AOMKIAJQSA-N 480.587 1.373 30 40 JDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)O 8788986 WVMBRFIOGDMYRA-HQSOFLCSSA-N 489.565 1.301 30 40 JDEB biogenic O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccccn2)CC1 67342026 SNNAPOIRZYRCBB-RTBURBONSA-N 471.608 1.462 30 40 JDEB CCN(C[C@@H](C)C#N)C(=O)CN1c2ccccc2N(CC(=O)N(CC)C[C@@H](C)C#N)S1(=O)=O 603910961 HBJXEXDTVZGGAT-ROUUACIJSA-N 474.587 1.574 30 40 JDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br 3559387 HGYJPNCBZXHPSZ-UHFFFAOYSA-N 462.322 1.304 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 9728133 WZWWHDWKPXYWFI-SFHVURJKSA-N 496.545 1.215 30 40 JDEB C=C1C[S@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 8927231 HBKWKOGDTHDLLR-DYWOSOEOSA-N 499.501 1.057 30 40 JDEB Cc1c(NC(=S)N/N=C2/C(=O)N(CC(=O)O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 3181569 HTGJVVAEMTWDHI-LYBHJNIJSA-N 464.507 1.606 30 40 JDEB C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(S(N)(=O)=O)ccc21 100875668 JCYHCGOFBOLRAD-LNVKXUELSA-N 468.516 1.378 30 40 JDEB O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1 100428267 OWOXHTHGJULLTA-BPARTEKVSA-N 490.560 1.718 30 40 JDEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H]3OC(C)(C)O[C@H]32)cc1 5052592 CFTSWYJTZCVVBQ-FVQSIRDASA-N 462.484 1.251 30 40 JDEB C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 26191658 BGSQWLOHONYAPP-QZTJIDSGSA-N 468.645 1.875 30 40 JDEB C=Cn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1 100418119 JDVGNPQKZGIEJY-CVJNMRINSA-N 452.513 1.982 30 40 JDEB C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 100743341 YQJUXTGBQNAGHT-DVHCVUMVSA-N 490.560 1.770 30 40 JDEB biogenic COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(N)=O 409348697 SDCRGXHPZLUBDO-UHFFFAOYSA-N 494.245 1.462 30 40 JDEB C[C](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(=O)NCCN 1560408735 HOUZBLKZLRWIQD-FGZHOGPDSA-N 498.604 1.168 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1 9606543 BZGHJGTYVOSYAQ-UHFFFAOYSA-N 472.596 1.987 30 40 JDEB COc1ccccc1C[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 23408571 AYAWSKYXTIVPLE-DEOSSOPVSA-N 497.577 1.384 30 40 JDEB COc1ccc(NC(=O)COc2ccc(/C=N/OCC(=O)N3CCOCC3)cc2OC)cc1 9125317 MQFYTQQJJKWLOQ-ZVHZXABRSA-N 457.483 1.931 30 40 JDEB C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 67913655 CWDBCXIAEGDANA-ZSBSBYQVSA-N 484.630 1.271 30 40 JDEB biogenic,in-vitro COc1ccccc1[C@@H]1/C(=C(\O)c2cnc(C)nc2C)C(=O)C(=O)N1CCN1CCOCC1 102743418 GHZYWJCQHMIGIF-JBCNATCCSA-N 452.511 1.856 30 40 JDEB Cc1ccc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 23248896 LSANPSCJMXJXHO-UHFFFAOYSA-N 497.621 1.644 30 40 JDEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409350931 UZYQNRBBYCWUPS-UHFFFAOYSA-N 453.411 1.130 30 40 JDEB Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C#N 32950562 HELGOEZIAHZCSY-UHFFFAOYSA-N 482.971 1.960 30 40 JDEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1 409343796 IZKBORXWZRMTAX-UHFFFAOYSA-N 487.856 1.784 30 40 JDEB NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409356604 GEZKTPGWSLDYCD-UHFFFAOYSA-N 464.219 1.453 30 40 JDEB N#CCn1c(COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)nc2ccccc2c1=O 9165573 ISAHFZRGQBLVMW-UHFFFAOYSA-N 451.464 1.092 30 40 JDEB COC(=O)[C@@H](/C(=N/NC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1 17213226 GJKKDQNOEGHAPX-VFQICSBPSA-N 467.467 1.623 30 40 JDEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc(O)cc1 19720153 HVZBGMGPYXHJOE-HSOLMKNUSA-N 464.482 1.405 30 40 JDEB COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)n1 2733689 QXAUMWJYVWYRGD-IFRROFPPSA-N 457.432 1.639 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)c1 8790515 QUXINANZYHDCAW-ASTMVQESSA-N 471.418 1.743 30 40 JDEB biogenic C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1 9498200 NPELOLYSBAKDRN-UHFFFAOYSA-N 454.512 1.882 30 40 JDEB Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 13842876 WTYBIHYPQUXKMO-UHFFFAOYSA-N 494.639 1.291 30 40 JDEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1[C@H]1CCS(=O)(=O)C1 32777560 SWOSIPGOHQCOJY-ZDUSSCGKSA-N 450.542 1.868 30 40 JDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@]12C(=O)N(C)c1ccccc12 102583788 SKSFWVBZSUXPIL-BAVOEBSPSA-N 463.490 1.572 30 40 JDEB Cc1cc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc(C)c1Cl 1558702 GHGZJBDWJFWUOJ-HNNXBMFYSA-N 493.021 1.462 30 40 JDEB CN(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)S(=O)(=O)c1ccc(Cl)cc1 12648008 HTOCOEGIVJMZRI-UHFFFAOYSA-N 466.859 1.922 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@@H](OS(=O)(=O)c4ccc(C)cc4)CO[C@H]23)cc1 85951302 LFXDGKWHPSDRCT-LWYYNNOASA-N 454.522 1.949 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317503 RPCJOQZFFNOWED-WEIAAZMQSA-N 490.559 1.968 30 40 JDEB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc2ccccc2c(=O)n1CC#N 9050078 QJFKTCVCLPXZNQ-LJQANCHMSA-N 452.492 1.350 30 40 JDEB COC(=O)/C(=N\NC(C)(C)C)[C@H](C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 16957674 YTDYLNMYZQNHQM-CJVAQADSSA-N 479.471 1.418 30 40 JDEB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)CCCN3C)CC1 22735074 GEHBFSSBJARATF-XMMPIXPASA-N 460.582 1.984 30 40 JDEB COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(OC)c(OC)c3)NC2)cc1OC 40387041 NESOVVCMMJEZEL-UHFFFAOYSA-N 464.544 1.418 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC 9713620 JJVMXPLGWCKFPO-UHFFFAOYSA-N 454.512 1.882 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100503945 HHJTWTPUPVQKNA-CAGZGLNQSA-N 461.640 1.748 30 40 JDEB endogenous,in-man CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1 8883962 IMTVPWRVJZXLGE-HNNXBMFYSA-N 464.544 1.588 30 40 JDEB N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 8945756 HGVPTYGMGMXVMQ-CQSZACIVSA-N 458.521 1.963 30 40 JDEB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12 9283727 QLRNCZNKJYRQQT-LBPRGKRZSA-N 452.448 1.913 30 40 JDEB Nc1ncnc2c1nc(N/N=C/c1ccccc1OCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 9886207 AUVIRAFZUOZRQR-PIKVZPQASA-N 491.508 1.045 30 40 JDEB COc1ccc(S(=O)(=O)/N=C(\O)c2cc(OC)c(OCC(N)=O)c(OC)c2)c([N+](=O)[O-])c1 68705312 IPVLIUUYTRIGEB-UHFFFAOYSA-N 469.428 1.178 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)c1=O 19318028 FETZIOKKJWCPEU-UHFFFAOYSA-N 450.495 1.364 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/N[C@@H]3CCS(=O)(=O)C3)C(=O)C[C@@H]1C)C2=O 1547212357 SOHZAJGKUZTYKC-JYNQQELYSA-N 483.926 1.510 30 40 JDEB COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sccc3C#N)CC2)cc1OC 21842081 KTUZYPRGWDSBCY-UHFFFAOYSA-N 464.569 1.972 30 40 JDEB CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 59031486 LTXREWYXXSTFRX-KRWDZBQOSA-N 472.553 1.147 30 40 JDEB biogenic,in-vitro CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O 100498992 SOBYJNVPAZDYKQ-SSXICUSMSA-N 473.519 1.546 30 40 JDEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1 408721092 KIVGJEFOOCWTDM-UWVJOHFNSA-N 466.374 1.572 30 40 JDEB CCOc1ccc(N2C(=O)NC(=O)/C(=N\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 13118516 QGOROCNAPGLUCE-LGUFXXKBSA-N 462.466 1.934 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1 102593218 PJPWVNXMYORYHN-WOOAAIBNSA-N 460.508 1.711 30 40 JDEB O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1 3253419 BKHVHXZYQFWWFF-HAVVHWLPSA-N 489.623 1.865 30 40 JDEB C=CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 9058193 UDMFACJHOSPCAW-KRWDZBQOSA-N 495.565 1.906 30 40 JDEB Cc1nn([C@H](C)OS(=O)(=O)C[C@@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)O)c2nc3ccccc3nc12 16266422 LJMYDNXQPAJUFD-XHSDSOJGSA-O 498.607 1.363 30 40 JDEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H]3OC(C)(C)O[C@@H]23)cc1 5052594 CFTSWYJTZCVVBQ-QBWPOKONSA-N 462.484 1.251 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1 13987210 BHENUZMJLSGPHK-UHFFFAOYSA-N 473.555 1.036 30 40 JDEB CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]21 100910854 BXMQOBALVZAYKB-JJRVBVJISA-N 494.481 1.509 30 40 JDEB O=[N+]([O-])c1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)c(O)c([N+](=O)[O-])c1 408721040 ISJOQOJNKBTDCP-GXHLCREISA-N 455.322 1.707 30 40 JDEB C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2ccccc21 989395 IUWUMZZJABLAHL-HSZRJFAPSA-N 456.451 1.211 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2C1=O 9702158 FJGGTJYVMRNSGZ-CQSZACIVSA-N 485.518 1.903 30 40 JDEB Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(Cc4ccc5c(c4)CCO5)CC3)CC2)o1 31583224 MMONJYVPERZZTN-UHFFFAOYSA-N 450.543 1.256 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118930456 KRTLUNZEHYQHDL-ATZQMFDUSA-N 462.587 1.267 30 40 JDEB C#C[C@]1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 1563581330 CQOHDQNOAACQBL-GBJMIENCSA-N 474.550 1.409 30 40 JDEB O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@@]2(O)c2ccccc21)c1ccc(Br)cc1 13149258 ZMZXJWMGCRWNSK-XLIXHQMESA-N 479.352 1.994 30 40 JDEB O=C(O)C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O 8790946 OELZZCWSNJTJFJ-WPZPTPNYSA-N 455.375 1.454 30 40 JDEB biogenic COC[C@@H]1OC(=O)/C(=C/NCCO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@@]21C 1772591997 VWJDMFNNSKLLRE-GZCBHPPXSA-N 489.521 1.043 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccccc1)n2C[C@@H](O)COc1ccccc1 3976941 ROSYVEXWZIQEIQ-WIKOFOQHSA-N 460.494 1.974 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c(OC)c1 12884393 QPKAPQHTDBQWEC-MFHHVWQYSA-N 457.435 1.649 30 40 JDEB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O)cc1 408959080 YGDSMDFHMSWDLY-DEHLXGDFSA-N 484.509 1.913 30 40 JDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1nn(CCO)c(=O)c2ccccc12 49574135 JVPIBRSQUPLGNI-UHFFFAOYSA-N 483.550 1.892 30 40 JDEB COc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CCCC3)cc1 5956126 UNYDCIUYILQIRL-KMHBYZIFSA-N 458.536 1.616 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 32508239 TWBOXQPGBCZDTO-LOQIUNNTSA-N 469.541 1.541 30 40 JDEB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 35361543 JFURFUHXXLAOJQ-CQSZACIVSA-N 487.607 1.541 30 40 JDEB O=C(/N=C1/NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)/N=C1/NCCS1 95537785 UFGFZAKEVACBLT-UHFFFAOYSA-N 458.356 1.966 30 40 JDEB COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2n1c(C[C@@H](C(=O)O)[N+](C)(C)C)cnc1S 1772591856 RYRMRCIQKHGSKE-LYSGOOTNSA-O 452.509 1.442 30 40 JDEB C=CCNC(=O)CN1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)CC1 22242729 OPIDWEZNKPSXBY-QGZVFWFLSA-N 453.465 1.213 30 40 JDEB COc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1O 3259087 PFTHOLUYKDLAGZ-DEDYPNTBSA-N 450.542 1.742 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311396 XNUIHOGOYDFGHJ-HXQHOIESSA-N 452.432 1.408 30 40 JDEB CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]12 106336504 BXMQOBALVZAYKB-JKIFEVAISA-N 494.481 1.509 30 40 JDEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102749017 PMNXQTBMQQDHHQ-NHFXJNLRSA-N 451.479 1.622 30 40 JDEB CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21 104304256 QONAGHSVZOGIRP-NTCAYCPXSA-N 462.491 1.657 30 40 JDEB C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 254144335 JQNVCUBPURTQPQ-HBDNFKMKSA-N 480.642 1.712 30 40 JDEB biogenic O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])N1CCOCC1 409408699 RMMNOOBNWKCMJX-KODHJQJWSA-N 488.884 1.627 30 40 JDEB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35336537 BFRVBOLPIUYCQY-UHFFFAOYSA-N 475.552 1.225 30 40 JDEB Cc1cc(Nc2nc(C(=O)NC[C@H]3COCCO3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585293045 CQZWELKEOXUSLD-HOTGVXAUSA-N 457.560 1.833 30 40 JDEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NCCCN1CCOCC1)OCO3 20151323 MFTGPJFEJYRETK-UHFFFAOYSA-N 456.572 1.824 30 40 JDEB CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)C(=O)C1 100069565 CSEUCAFGRVBPKJ-FQEVSTJZSA-N 452.555 1.368 30 40 JDEB COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 101273067 JNVVLYWDBULAQT-ZVBNFSSVSA-N 456.542 1.208 30 40 JDEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3402796 JKOHUZIGJPAKPV-UHFFFAOYSA-N 456.528 1.306 30 40 JDEB N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1 14249888 UHIBXRSJVPLILP-AREMUKBSSA-N 457.534 1.986 30 40 JDEB Cc1ccc(/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C(=O)O)cc1 32937918 ZGXSQOZZWWUHQI-ITYLOYPMSA-N 460.494 1.886 30 40 JDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 102234448 BOSMBLPHYZDXDY-UHFFFAOYSA-N 457.487 1.440 30 40 JDEB COc1ccc(B2OB(c3ccc(OC)c(F)c3)OB(c3ccc(OC)c(F)c3)O2)cc1F 169806915 KADHZAONANTYJX-UHFFFAOYSA-N 455.799 1.679 30 40 JDEB C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCOCC1 20416409 FTXLWCKNZXNBSP-UHFFFAOYSA-N 469.564 1.520 30 40 JDEB N#C[C@H](C(=O)N1CCOCC1)C(c1cc([N+](=O)[O-])ccc1Cl)[C@H](C#N)C(=O)N1CCOCC1 1096342 QJKOCGRUQXBTOB-IRXDYDNUSA-N 475.889 1.329 30 40 JDEB CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccccc3)c(=O)n2-c2ccc(F)cc2)CC1 32666010 MTNVZUNQGOHGQO-RKXACLNXSA-N 462.550 1.705 30 40 JDEB N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 32731526 IDMMGZGHOHWFJB-UHFFFAOYSA-N 476.580 1.166 30 40 JDEB CCN(C[C@H](C)C#N)C(=O)CN1c2ccccc2N(CC(=O)N(CC)C[C@@H](C)C#N)S1(=O)=O 603910959 HBJXEXDTVZGGAT-HDICACEKSA-N 474.587 1.574 30 40 JDEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21 101313130 AVIZRAOZLKMGAO-FEPXHYCRSA-N 491.385 1.769 30 40 JDEB CCN(CC)c1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319184 BUHAREWGAOQDTJ-ABUFQMGBSA-N 469.585 1.544 30 40 JDEB COC1=C(S[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O 12889127 JDCNBMWDXWHBMP-NITZCXFCSA-N 478.475 1.808 30 40 JDEB biogenic COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32508432 GQCHTDUVKXVXCP-SHAAHDTPSA-N 455.558 1.821 30 40 JDEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCS(N)(=O)=O)c1 40119720 JKOCEVPFCMTYRW-UHFFFAOYSA-N 457.961 1.740 30 40 JDEB Cc1c(N/N=C2\C(=O)NN=C2c2c(O)c3ccccc3n(C)c2=O)c(=O)n(-c2ccccc2)n1C 100353760 NTUMSPPKHHEYSE-UHFFFAOYSA-N 471.477 1.344 30 40 JDEB C=CCN(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)S(C)(=O)=O 9193423 HDAKNVPUVWELTR-UHFFFAOYSA-N 463.581 1.785 30 40 JDEB CC(C)CN(C(=O)CN(C)CC(=O)Nc1ccccc1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13130519 VQWIKIILIKWZED-UHFFFAOYSA-N 483.573 1.206 30 40 JDEB C=CCn1c(Cc2csc(NC(=O)C3CCN(c4ccc5nnnn5n4)CC3)n2)n[nH]c1=S 23041951 CGWKIGZFJOOKKN-UHFFFAOYSA-N 483.587 1.862 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 102869048 RFMCWWPEFDJWBQ-ICDFRGRZSA-N 499.545 1.136 30 40 JDEB CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 3624828 AUSJFHHQBHKPTJ-UKILVPOCSA-N 467.474 1.392 30 40 JDEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)ccc4[C@@H]3CC[C@]21C 256412840 DYBBEZHAELJFKW-CRHOPNPASA-N 472.534 1.178 30 40 JDEB COc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1S(=O)(=O)N1CCCC1 13720257 VMNROAZSZFUSPD-UHFFFAOYSA-N 461.544 1.750 30 40 JDEB COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 32634469 GISIKHAXFNYUDL-OZQASGASSA-N 455.558 1.821 30 40 JDEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1CCS(=O)(=O)C1 12748279 AWPGMWHYPHYVIX-ZFWWWQNUSA-N 464.569 1.892 30 40 JDEB CCc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 20646417 XPVVVRFZSJXPBR-UHFFFAOYSA-N 451.527 1.925 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1 8790753 XYKJTDUIRIHHPG-WXRNRBFESA-N 470.434 1.144 30 40 JDEB biogenic CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(F)cc3)c(=O)n2-c2ccc(F)cc2)CC1 32666007 SDCJJYRZNYLPDS-DZLBOJMASA-N 480.540 1.844 30 40 JDEB C[C@]1(/N=C(\O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCS(=O)(=O)C1 61695604 PBCOYPZGAODQFZ-NRFANRHFSA-N 479.990 1.542 30 40 JDEB CSc1nc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2c(c1C#N)CC(C)(C)OC2 95474317 MURUWRCMXRHVIV-MRXNPFEDSA-N 459.616 1.944 30 40 JDEB CC(C)(COS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 58895679 XHPFFZYBMYEZQS-UHFFFAOYSA-N 459.458 1.965 30 40 JDEB N#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1 21172844 VBJBZGYIQSETLV-UHFFFAOYSA-N 491.566 1.744 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 28877033 JPCTXAJFZDSWCR-UHFFFAOYSA-N 483.594 1.730 30 40 JDEB CCCCCCCC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O 100498996 SOBYJNVPAZDYKQ-OCVXTVMPSA-N 473.519 1.546 30 40 JDEB O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 9162904 LZEUBGQRNUJEKD-UHFFFAOYSA-N 460.512 1.357 30 40 JDEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 3435112 GZDUFTWMAVFTHB-INIZCTEOSA-N 463.537 1.808 30 40 JDEB O=C(COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)N1CCOCC1 409366766 VYOHLZLGOKXFSW-UHFFFAOYSA-N 487.310 1.984 30 40 JDEB CCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCC)cc1[N+](=O)[O-])C2=NO 6512740 BIUFZGRRLIGTMW-UHFFFAOYSA-N 499.483 1.306 30 40 JDEB COc1c(I)cc(I)cc1/C=N\Nc1nnn[nH]1 13577254 QYZDAOHUFSJMDS-QCDXTXTGSA-N 470.012 1.864 30 40 JDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(N)=O 409402371 DZJDUVOLGNLAKR-MWDDYTRKSA-N 462.300 1.853 30 40 JDEB FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCN(c4ccc5nnnn5n4)CC3)nn12 3767011 JUCAUFWSYSCZNI-UHFFFAOYSA-N 491.335 1.573 30 40 JDEB CN1C(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)cc2C1=O 3191672 CEOWCRFPIJBAGD-UHFFFAOYSA-N 465.491 1.983 30 40 JDEB CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9423229 FDWWTQNDNPQMBC-SFJAUFLASA-N 456.542 1.568 30 40 JDEB Cn1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c(=O)n(C)c1=O 9885056 FHNXCXRPMAILJL-UFFVCSGVSA-N 492.901 1.892 30 40 JDEB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O 36384791 SPXTZGMKCMVFMH-SPLOXXLWSA-N 461.544 1.596 30 40 JDEB C=CCN1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 67337212 NGVIRKZDDJYIGH-UHFFFAOYSA-N 493.033 1.528 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1C 102928324 QTXUPGAUWICEAY-PGVNHDJNSA-N 482.537 1.957 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118936113 KRTLUNZEHYQHDL-SGQFGAFXSA-N 462.587 1.267 30 40 JDEB NC(N)=NS(=O)(=O)c1ccc(NN=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1 5385074 UQROFOVIROCKPX-UHFFFAOYSA-N 477.506 1.412 30 40 JDEB COC[C@@H]1OC(=O)/C(=C/NCCO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]21C 1772591998 VWJDMFNNSKLLRE-UYWHZAHJSA-N 489.521 1.043 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)CC1 32768298 JPHRVFNTJAJWFE-QHCPKHFHSA-N 482.606 1.976 30 40 JDEB COc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1 8452546 VTTSPDHJTJWVCE-LDADJPATSA-N 488.547 1.795 30 40 JDEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 37246199 NOBJEVPZRDRSTC-XVLZDAOXSA-N 463.508 1.615 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 102589158 PMZOKMVHUDYXQA-NHFXJNLRSA-N 490.534 1.719 30 40 JDEB C=CCOC(=O)[C@H](N)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2 644163762 SLMZFUKQIXYXHG-QGZVFWFLSA-N 466.604 1.965 30 40 JDEB C=C1C[S@@](=O)[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 8927229 HBKWKOGDTHDLLR-VPFYNJLZSA-N 499.501 1.057 30 40 JDEB CCOc1ccc(NC(=O)C(=O)[C@H](/C(=N\N)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 17216019 UOHPOMHZHPCOMQ-KDDXFAOSSA-N 496.436 1.421 30 40 JDEB C=CCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28556134 TWTHDSGHTSJNHN-UHFFFAOYSA-N 468.535 1.865 30 40 JDEB COCCNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 20649972 RKAJXGHWMATLIR-UHFFFAOYSA-N 467.526 1.476 30 40 JDEB CCCn1c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 23149718 BGLLCNKFMBMMSR-UHFFFAOYSA-N 456.528 1.275 30 40 JDEB COc1ccc([C@H](O)/C(=N/NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC 104292488 VHKDCKMENDWRGL-BDFKGGEMSA-N 458.456 1.532 30 40 JDEB COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32635289 OMTYPPLUMGBTFG-SHAAHDTPSA-N 455.558 1.821 30 40 JDEB CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccco3)c(=O)n2-c2ccc(Cl)cc2)CC1 35419100 LMYOPVFMBRBDRT-PLZCPHGYSA-N 468.966 1.813 30 40 JDEB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)ccc21 8708750 DNSLAVQOJWZPRP-HSZRJFAPSA-N 466.519 1.920 30 40 JDEB CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12 16034504 GHQFWLOSZZWTAP-IAGYGMIVSA-N 462.428 1.728 30 40 JDEB O=[N+]([O-])c1cccc(-n2cccc2/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 33396021 RGPZYDLBODNWMW-KQWNVCNZSA-N 479.501 1.690 30 40 JDEB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1 34892475 ONTVEQKHCJMMAA-INIZCTEOSA-N 451.618 1.841 30 40 JDEB CNC(=O)C(C#N)(Cc1cccc(S(=O)(=O)N(C)C)c1)Cc1cccc(S(=O)(=O)N(C)C)c1 3411812 NXDLRPTWSMIADS-UHFFFAOYSA-N 492.623 1.228 30 40 JDEB Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc21 22903060 FWLQJNDTXOBDMP-UHFFFAOYSA-N 450.498 1.403 30 40 JDEB C/C=C/Cn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C 8973390 KQAKZJKICSPYLP-ONEGZZNKSA-N 458.276 1.530 30 40 JDEB COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1 9661867 CNRZNTIEGRHJGU-PLZCPHGYSA-N 466.588 1.246 30 40 JDEB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CC1 13109699 QAXOSYXCLGRESA-JOCHJYFZSA-N 479.555 1.472 30 40 JDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 32639600 QWMVWXBXUYLNMU-AZNAFKMUSA-N 466.322 1.539 30 40 JDEB CSc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] 9550689 RKNQCSRSLRPHIX-CYBMUJFWSA-N 484.556 1.869 30 40 JDEB C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 16044672 AXGDRYDWGBNERN-XMMPIXPASA-N 481.578 1.765 30 40 JDEB CN(C)c1ccc(/C=N/N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1 16186483 OHXWOKAFPVCXDQ-RPPGKUMJSA-N 462.506 1.664 30 40 JDEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 32579275 FCOXXDHQIMONOP-INIZCTEOSA-N 459.572 1.844 30 40 JDEB C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@@H]1CCS(=O)(=O)C1 9884147 MFCWPYFRZUMTSQ-CQSZACIVSA-N 463.585 1.905 30 40 JDEB Cn1nnnc1CCN(CCN(CCc1nnnn1C)/N=C/c1ccccc1)/N=C/c1ccccc1 17105059 ZEWXVMPIPRXGQP-FQHZWJPGSA-N 486.588 1.191 30 40 JDEB C=CCn1c(O)c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 18039715 ORUXYYBNIUCTSG-ZDUSSCGKSA-N 456.842 1.404 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12890218 JCUCGAOUXVIPTB-UHFFFAOYSA-N 462.959 1.983 30 40 JDEB Cc1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nn1-c1ccc(F)cc1 18039267 UNVOOZPRZUWPKU-UHFFFAOYSA-N 454.487 1.733 30 40 JDEB CO[C@@H]1O[C@H]2CO[C@H]([C@@H]1OS(=O)(=O)c1ccc(C)cc1)[C@@H]2OS(=O)(=O)c1ccc(C)cc1 104052096 ADHOPUKMHHXOBB-HGJUEJDCSA-N 484.548 1.922 30 40 JDEB CCCCN(C(=O)CSc1nc(N)cc(N)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21866363 KLVLJRYRQNPPRV-UHFFFAOYSA-N 494.581 1.524 30 40 JDEB C=CCOc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC 408727772 RYEYGHNZVAPGQK-XQNSMLJCSA-N 455.519 1.564 30 40 JDEB Cc1c(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C 9119702 JLRSVXPKKLEFSH-INIZCTEOSA-N 497.533 1.205 30 40 JDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1 13232327 XQULEUQSCZOEEF-YTIGJDNKSA-N 478.509 1.626 30 40 JDEB COC(=O)c1cc(NC(=O)C[C@H]2N=C(N/C(N)=N\c3ccc(C)cc3)N=C2O)cc(C(=O)OC)c1 22607489 MVKKUPYMNPFNBG-QGZVFWFLSA-N 480.481 1.828 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)CC1 23424152 IDBNHYHBOUDDEX-JOCHJYFZSA-N 485.591 1.667 30 40 JDEB C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12 31165925 VUJFFBGJRUFEKJ-ZWHHXVPWSA-N 474.506 1.198 30 40 JDEB biogenic,in-vitro COC(=O)[C@@H]1C(=O)/C(=C/NC[C@H](C)N/C=C2\C(=O)CC(C)(C)[C@H](C(=O)OC)C2=O)C(=O)CC1(C)C 102114248 ALRYJPRJFPKDTE-UQBKBQORSA-N 490.553 1.037 30 40 JDEB biogenic C=CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(S(N)(=O)=O)ccc21 101041915 VDPGYMWMHACMMY-ZZEZOPTASA-N 451.551 1.681 30 40 JDEB CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(C)=O 118923381 WGTMXQCMJVUCBH-UEXXMDLISA-N 450.503 1.845 30 40 JDEB C=CCn1c(-c2ccccc2Cl)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 503995749 DHIBROSIJCSNEO-XLKGFZLASA-N 454.936 1.037 30 40 JDEB biogenic COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)cc1OC 8790466 XVBRJEUIARTSIU-XXZGICNZSA-N 470.434 1.144 30 40 JDEB biogenic N#CC1(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)CCCC1 9604372 XPUVWEHZBSKNGN-SFHVURJKSA-N 491.614 1.663 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10274042 GDXALNBSKWHAAB-KRWDZBQOSA-N 463.498 1.267 30 40 JDEB Cc1cc(C)cc(N(CCC#N)C(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)c1 23058053 OBJHYHQCHCVCFV-UHFFFAOYSA-N 473.331 1.760 30 40 JDEB C=CCn1c(Cc2csc(NC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)n2)n[nH]c1=S 23131035 KUIQMUYFXLUCTD-UHFFFAOYSA-N 470.540 1.372 30 40 JDEB COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32508386 ABLPKJSQBWHWBU-MYSGOMSKSA-N 469.585 1.817 30 40 JDEB [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c(O)c1 76945709 VXUSPJSCUKCXAI-CYBMUJFWSA-N 469.432 1.098 30 40 JDEB CC(C)(O)C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 514287867 KFDXTFNNJRBTMR-HNQXVVFZSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro CCCN(C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)[C@H]1CCS(=O)(=O)C1 23146530 JVGYRPYAEPAWBC-INIZCTEOSA-N 461.544 1.354 30 40 JDEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H]3OC(C)(C)O[C@@H]32)cc1 5052590 CFTSWYJTZCVVBQ-JNNRSPCRSA-N 462.484 1.251 30 40 JDEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c1=O)CCCCC2 9365072 HYTBFCPAVLUVRJ-UHFFFAOYSA-N 471.539 1.031 30 40 JDEB N#Cc1c(CCCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)n[nH]c1N 9378412 XLVMGSIFUPQZHD-UHFFFAOYSA-N 467.349 1.429 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1 102868564 HKRONLNGAMUMMI-LFVOPCPISA-N 460.508 1.711 30 40 JDEB Cc1cc(Nc2nc(C(=O)NC[C@@H]3COCCO3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 585293114 CQZWELKEOXUSLD-JKSUJKDBSA-N 457.560 1.833 30 40 JDEB CN(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32502815 KPUGPCMXWKDMGK-XNONZUHUSA-N 468.601 1.879 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3Cl)CC2)cc1 32772493 VZAFVEMADQNSCW-IBGZPJMESA-N 475.958 1.844 30 40 JDEB CCc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(N)=O)cc1 33481834 LQRUXPFOXPMMEV-XJVUNPDISA-N 489.557 1.958 30 40 JDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409408081 PADXECFZXUUFTI-SNHGZMDHSA-N 498.492 1.372 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2C1=O 9701728 YLBZARWVUZPYMX-UHFFFAOYSA-N 497.529 1.159 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)n(C[C@H]2CCCO2)c1C 22013002 RBDLRICUUXEGGL-QGZVFWFLSA-N 457.556 1.804 30 40 JDEB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9633894 ZNXNSROUMAFOON-HSZRJFAPSA-N 468.579 1.775 30 40 JDEB COC(=O)/C(C[C@H](NNc1ccccc1[N+](=O)[O-])C(=O)OC)=N\Nc1ccccc1[N+](=O)[O-] 16189633 XLWAYZPCTHIHEJ-ZOKHCUHISA-N 460.403 1.992 30 40 JDEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102715372 YEENCJJQIVSWOE-HOGKFDNTSA-N 465.506 1.997 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 8214538 SMSMUZPFFJLROV-LARVYCNESA-N 492.609 1.520 30 40 JDEB in-vitro COc1cccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(=O)oc12 15527506 YJIJTTNWKCYSTE-UHFFFAOYSA-N 453.476 1.820 30 40 JDEB Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(Cc2cccs2)c1C 9515773 ABWDUMMQEZOKPK-UHFFFAOYSA-N 451.512 1.472 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c(OC)c1OC 12882227 ATJLWONXKUAKEK-SWPSSXATSA-N 487.461 1.658 30 40 JDEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3CCN(CC(N)=O)CC3)C[C@H]1C)C2=O 604406331 LQSJGUZKMVLUJF-SPSFWMDKSA-N 477.945 1.703 30 40 JDEB biogenic C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3 3249071 GWHYYYBJCVPVNH-UHFFFAOYSA-N 473.580 1.477 30 40 JDEB CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 20649216 HYHNFWMWMDDTIM-KRWDZBQOSA-N 469.586 1.872 30 40 JDEB N#CCn1c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2scc(-c3ccccc3)c2c1=O 22798810 WDQIYJLJSXMGMY-GOSISDBHSA-N 483.619 1.953 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310115 VXGWGSAQWATYDS-HZFOHNAASA-N 478.932 1.060 30 40 JDEB Cc1c(NC(=O)/C=N/OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 9403206 LWDCBIIXJMPQFF-YZSQISJMSA-N 476.537 1.774 30 40 JDEB CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1 32109725 HVBSDFQCAPYEDT-WGARJPEWSA-N 488.520 1.535 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1O 408957443 SZHZSYMBUKCQCK-DEHLXGDFSA-N 484.509 1.913 30 40 JDEB CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 8774659 XAOUVNOSXLKQJY-UHFFFAOYSA-N 455.493 1.636 30 40 JDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 9489364 BPPZWYFLBVORAZ-KRWDZBQOSA-N 457.483 1.670 30 40 JDEB Cn1cnnc1Sc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 14358852 STOKZPGXGBXUKE-QGMBQPNBSA-N 478.472 1.876 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311580 BCUXZGGWABRHPK-ZJJJRPFJSA-N 481.321 1.291 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 118922283 MCXFEPIGNNTCAA-NQNDHORSSA-N 460.523 1.670 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C/c3cccc(OC)c3)c2=O)=C(C#N)[C@H]1c1cccc(OC)c1 2371961 DGJJVPDAUMSKCZ-PYIVIEQSSA-N 475.526 1.528 30 40 JDEB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cccc(C#N)c1 9491648 WPEAGSKWZYUFHX-UHFFFAOYSA-N 451.526 1.779 30 40 JDEB CCOCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C 12559270 JFKQXBNDGNHSQZ-SRZZPIQSSA-N 479.335 1.687 30 40 JDEB Cc1nn([C@@H](C)OS(=O)(=O)C[C@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)O)c2nc3ccccc3nc12 16266426 LJMYDNXQPAJUFD-BZUAXINKSA-O 498.607 1.363 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1 10274052 HTXXSXLCDNJKLG-WUERFNLMSA-N 477.525 1.277 30 40 JDEB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 19313514 JHDANPDKGPACCM-UHFFFAOYSA-N 483.579 1.468 30 40 JDEB C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(N)(=O)=O)ccc21 100874730 WDOHMRVEFHKPFK-XDOYNYLZSA-N 456.505 1.260 30 40 JDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(N)=O 409402459 FGVVOVVDKFEEFA-KUDNYVPYSA-N 495.273 1.305 30 40 JDEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)c1 4147938 BCAFQHNTQHDGRV-XAMWDVODSA-N 477.506 1.634 30 40 JDEB biogenic,in-vitro C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2scc(-c3ccco3)c2C(=O)OCC)c1=O 25521889 CKWJJPLMJMZEQZ-UHFFFAOYSA-N 486.506 1.681 30 40 JDEB [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c(O)c1 100006917 VXUSPJSCUKCXAI-ZDUSSCGKSA-N 469.432 1.098 30 40 JDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409365965 YEUBZCKYOYHUTN-UHFFFAOYSA-N 483.437 1.139 30 40 JDEB CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 32550137 ISMBIIMWFSZJOO-UHFFFAOYSA-N 462.553 1.520 30 40 JDEB COC(=O)[C@@H](/C(=N\NC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1 104293825 GJKKDQNOEGHAPX-GUTJXLKISA-N 467.467 1.623 30 40 JDEB Cc1cc(OCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc(C)c1Cl 2030858 GHGZJBDWJFWUOJ-OAHLLOKOSA-N 493.021 1.462 30 40 JDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 101317805 CVKAHMMUAXDJTK-AAGTZJIKSA-N 461.306 1.806 30 40 JDEB CC1(C)CC(=O)C(/C(=N\NC(=S)NN)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)C1 104291932 TYNYJAVJISHGBY-OEAKJJBVSA-N 477.528 1.411 30 40 JDEB C=CCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1 29983441 RUANZBXDCDQNEO-VCHYOVAHSA-N 460.600 1.146 30 40 JDEB CCOC(=O)N(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 104119343 GUPJYQZOFRDPKY-UHFFFAOYSA-N 491.412 1.902 30 40 JDEB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)c1 13117157 ADWBDKJVZCLRJL-GOSISDBHSA-N 461.540 1.322 30 40 JDEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1 20392326 KGSHTPOYBNBDCD-XMMPIXPASA-N 451.479 1.629 30 40 JDEB C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C 22923441 BFNJXLDPBDNQGP-HQRMLTQVSA-N 452.477 1.488 30 40 JDEB biogenic,in-vitro COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32508430 GQCHTDUVKXVXCP-RYQOADHGSA-N 455.558 1.821 30 40 JDEB C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\CO 67913564 JECOCDKQCZSANH-YCFXFHQTSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)c(OC)c1 12884398 QPKAPQHTDBQWEC-DGEHBXLQSA-N 457.435 1.649 30 40 JDEB biogenic CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100503948 HHJTWTPUPVQKNA-LXFMABEUSA-N 461.640 1.748 30 40 JDEB endogenous,in-man CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4921669 JIEJIXLALRVVJF-DCXXXQMHSA-N 450.465 1.785 30 40 JDEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccco1 8399024 JDCKZKDMTLBHTJ-LFVJCYFKSA-N 479.497 1.803 30 40 JDEB O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)ccc21 8790016 ITCPJXVUXQJWLA-PORMRSFHSA-N 453.403 1.457 30 40 JDEB biogenic C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 15925142 BJCSFAYSFACHEM-UHFFFAOYSA-N 463.581 1.606 30 40 JDEB C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C(=O)O)C(=O)O 98002545 GBZFTERUJLZSFJ-IMJSIDKUSA-N 482.227 1.342 30 40 JDEB O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1 409409724 WOYVROKFCUHKMS-BIPCEHGGSA-N 488.884 1.627 30 40 JDEB COC(=O)/C(=N\NC(C)(C)C)[C@@H](C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 17211249 YTDYLNMYZQNHQM-JEHRSMSHSA-N 479.471 1.418 30 40 JDEB C=CCNS(=O)(=O)c1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 11192379 HZTQAVUISKIZAE-UHFFFAOYSA-N 493.607 1.743 30 40 JDEB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)n2C 12696711 SVIPLPGVEXAHFS-UHFFFAOYSA-N 494.621 1.972 30 40 JDEB COc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 98044067 CWDYHQWQSRMGDY-GOSISDBHSA-N 478.527 1.448 30 40 JDEB O=S(=O)(c1ccc(N2CCOCC2)c(/N=C(\O)CSc2cccc[n+]2[O-])c1)N1CCOCC1 8687912 AJHSLXWCUMYORC-UHFFFAOYSA-N 494.595 1.558 30 40 JDEB Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 9144921 CLVATPIKKWUNFN-SCWWFSKWSA-N 493.480 1.526 30 40 JDEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 9658550 GWCALVINEOXKQE-UHFFFAOYSA-N 488.591 1.967 30 40 JDEB O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccc(O)cc1O 16431505 HHJLNKWWBAOLAS-OPVMPGTRSA-N 451.435 1.009 30 40 JDEB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)C1=O 21405725 YBHZMIZHQRUWSR-SANMLTNESA-N 474.565 1.954 30 40 JDEB C=CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)NCCc3ccccc3)nc12 38486840 DZKSGZMQMIKBOW-UHFFFAOYSA-N 488.548 1.494 30 40 JDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@]12C(=O)N(C)c1ccccc12 102620390 GJGRJXGTYBVKML-KEXKVVAXSA-N 477.517 1.962 30 40 JDEB C=CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccc(OC)cc4N3C)c(=O)n2C)SC1=S 3021981 YVTLBBIPUNOGSU-JTFWXBGUSA-N 463.631 1.918 30 40 JDEB COc1ccc(C2=NN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)[C@H](c3ccco3)C2)cc1 9743485 NZUJSHPTZYTXDV-FQEVSTJZSA-N 459.462 1.807 30 40 JDEB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 13129745 PCZQDPZKLJSKBS-NRFANRHFSA-N 481.622 1.597 30 40 JDEB CC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1 13779737 JVLBGBDQWIMMLO-FQEVSTJZSA-N 488.658 1.865 30 40 JDEB O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccccn2)CC1 67342021 SNNAPOIRZYRCBB-MOPGFXCFSA-N 471.608 1.462 30 40 JDEB COc1cc(/C=C2/CCCc3ccccc3C2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 85875904 HEZAMMZGYSAMMH-GCWVGUDNSA-N 456.491 1.477 30 40 JDEB biogenic CCCCOc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310417 FDWWTQNDNPQMBC-BSMWSGRKSA-N 456.542 1.568 30 40 JDEB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 12579104 IRAHYVHDQNYWGD-VWLOTQADSA-N 493.589 1.778 30 40 JDEB COCCn1c(N/N=C\c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 34889215 IWGUWYNDPOSMSB-OCKHKDLRSA-N 451.281 1.287 30 40 JDEB CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1=O 35279075 LUWPFPWDQUCVHK-UHFFFAOYSA-N 469.523 1.292 30 40 JDEB COc1nc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2OC)nc(N2CCOCC2)n1 408718550 XHICJTUNKAIEMN-GIJQJNRQSA-N 468.268 1.842 30 40 JDEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/NC(C)=C(C(=O)OC)C3=O)o2)cc1 409185559 MMYMTPWFHOLCFY-WOJGMQOQSA-N 481.461 1.671 30 40 JDEB CCN1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cn2)CC1 36392548 HNQPSVYOAMYXCZ-UHFFFAOYSA-N 456.572 1.345 30 40 JDEB COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN1CCOCC1 13723636 PLOWGHBCRIMLAR-NRFANRHFSA-N 454.527 1.956 30 40 JDEB CCOC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 98086794 HMJIFBJNBWGSCD-UHFFFAOYSA-N 478.541 1.354 30 40 JDEB COC(=O)c1c(OC)c(Cl)c2c(c1OC)C(=O)[C@]1(O2)C(OC)=CC(=O)[C@@H](C(=O)OC)[C@@H]1C 100646511 DBSCVAHNPJOQAM-PZLHRIISSA-N 468.842 1.996 30 40 JDEB O=C1C[C@H]2CC[C@]1(CS(=O)(=O)OCCCCOS(=O)(=O)C[C@@]13CC[C@H](CC1=O)C3)C2 104274795 KASFJODQFYHXHD-SMOSDQRPSA-N 462.586 1.978 30 40 JDEB C=CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1[C@@H]1CCS(=O)(=O)C1 24970534 PIFJXDHVHDKHTJ-CYBMUJFWSA-N 468.582 1.303 30 40 JDEB O=c1c(Cl)c(N2CCN(C/C(O)=N/[C@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccccc1 58170528 MQYAKIYTBYKMDK-HNNXBMFYSA-N 465.963 1.152 30 40 JDEB CCCCc1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1COC(C)(C)C2 95478155 XPEIYYHNHLVGHR-UHFFFAOYSA-N 457.575 1.294 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311582 BCUXZGGWABRHPK-APPTVTTBSA-N 481.321 1.291 30 40 JDEB Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(C)n1C[C@@H]1CCCO1 8749163 UAIGTDQLTSLYQQ-SFHVURJKSA-N 459.524 1.860 30 40 JDEB CC(C)CN(CCC#N)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 9584060 PLDFYFDNFNXBSU-KRWDZBQOSA-N 454.549 1.991 30 40 JDEB C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@]1(O)[C@@H]2O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 13407153 OGCASFWCVLELAH-UDNAOSIJSA-N 450.528 1.294 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]3OC[C@H]2O3)cc1 72399372 NJSSICCENMLTKO-USYVTKNRSA-N 470.521 1.267 30 40 JDEB in-vitro CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 102928440 HUGKZQXSSFTTCT-NHFXJNLRSA-N 489.550 1.284 30 40 JDEB C=CCc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1O 103220967 HTBORDKFRLPJDH-VKMKFJCDSA-N 469.523 1.997 30 40 JDEB O=C1NC(=O)c2cc(S(=O)(=O)ON3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc21 226860147 YQLMCGYQDXWHGS-UHFFFAOYSA-N 467.371 1.548 30 40 JDEB COc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(OC)c1OC 5809407 RORJVHSVJRMCHO-IUXPMGMMSA-N 456.389 1.547 30 40 JDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1 14481502 XKFMABQTZAMORG-UHFFFAOYSA-N 471.564 1.668 30 40 JDEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O 59418326 JAVZCMJNPJMPQT-OEAKJJBVSA-N 471.518 1.697 30 40 JDEB C=CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 9056295 UDMFACJHOSPCAW-QGZVFWFLSA-N 495.565 1.906 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 44181690 HHJTWTPUPVQKNA-VIGBNUDBSA-N 461.640 1.748 30 40 JDEB endogenous,in-man COc1ccc(OC[C@H](O)Cn2c(N/N=C(/C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5295685 VOTSBGBCVSYZRX-COXSBDCDSA-N 478.509 1.708 30 40 JDEB CCN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1)S(C)(=O)=O 8707215 CSNZLSDGGBCZMB-QFIPXVFZSA-N 454.508 1.994 30 40 JDEB CCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8778247 HTGMEWCXFBWSPG-UHFFFAOYSA-N 451.574 1.541 30 40 JDEB C/C(=N\OCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc2c(c1)OCO2 12880223 KGGZCGQZMNSWDQ-OEAKJJBVSA-N 477.495 1.588 30 40 JDEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCOCC4)CC3)nc(-c3ccco3)c2CO1 20646435 AIVBMSLUGHMJNO-UHFFFAOYSA-N 479.537 1.572 30 40 JDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 32945498 YRETVEQQIBVNOH-KSFYIVLOSA-N 480.587 1.373 30 40 JDEB C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 14158862 ZSFOYFIEAUHINE-BUPNWXMQSA-N 463.483 1.450 30 40 JDEB C=C1[C@@]23O[C@]45C(=O)O[C@@](C)(C(=C)[C@]4(C(=O)O[C@@H]5C)[C@@]2(C)CC[C@@]12C=CC(=O)OC2(C)C)[C@H]3O 31156545 IQBUQLYYAHHCGX-VRTAWDDNSA-N 456.491 1.906 30 40 JDEB biogenic,in-vitro C=CCn1c(S[C@@H]2CCCCNC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9758762 WYBOGDYRHSKLPU-GOSISDBHSA-N 477.612 1.913 30 40 JDEB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)c5ccccc5C#N)CO[C@H]34)n2)cc1 5433758 LECOWFLDRPIAGI-JFJDKTSWSA-N 493.545 1.949 30 40 JDEB biogenic,in-vitro COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1 17208540 UHQMEQUQIFOOPR-LJQANCHMSA-N 460.508 1.867 30 40 JDEB C=C1[C@@H](CC/C(C)=C\CO)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 253390543 JECOCDKQCZSANH-GXOYCBOYSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(\OC=O)c3ccccc3)[C@H]2SC1 1560408847 XSYJHGMDICPDEM-MSARQQGBSA-N 488.507 1.054 30 40 JDEB O=C(/C=N/OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2 9452100 RQURJNMXHBDXOI-OEAKJJBVSA-N 488.522 1.822 30 40 JDEB COc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102733006 QSKNUXNCAMCUQO-MRJHHRETSA-N 487.578 1.929 30 40 JDEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 9613482 JLIQEGYEBFCEOJ-UHFFFAOYSA-N 461.496 1.973 30 40 JDEB O=C1C(c2cc3c4c(c2O)CCCN4CCC3)=C(O)/C1=c1/cc2c3c(c1O)CCC[N+]=3CCC2 19897704 BIRZMQMHPSJLDD-UHFFFAOYSA-O 457.550 1.883 30 40 JDEB C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 29867850 XFPKPMQUDSYSHD-XWAFYUISSA-N 465.510 1.246 30 40 JDEB COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 32635287 OMTYPPLUMGBTFG-RYQOADHGSA-N 455.558 1.821 30 40 JDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1cc(F)c(=O)[nH]c1=O 118927492 NWJWZAPAIDGAHR-IHYFZMOFSA-N 472.513 1.687 30 40 JDEB C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC 408913107 KRTMSHDNPJUDRF-UXBLZVDNSA-N 456.261 1.568 30 40 JDEB O=C(CN1C(=O)[C@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@H]2C1=O)N1CCCC1 9232889 DHTABPYGJGXTPA-VHLZUNEDSA-N 458.431 1.678 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 140846704 HHJTWTPUPVQKNA-DKAIGDQESA-N 461.640 1.748 30 40 JDEB C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 3839139 POPVSLSPIGSDNG-BQFCYCMXSA-N 463.604 1.152 30 40 JDEB biogenic,in-vitro C=CCN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O 224218475 ZZLCVVYCANQDET-UHFFFAOYSA-N 481.596 1.698 30 40 JDEB CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 239412318 SOBYJNVPAZDYKQ-KMKNWIINSA-N 473.519 1.546 30 40 JDEB biogenic N#CCCN(Cc1ccco1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35392643 HAZCJFKGMNVVFO-UHFFFAOYSA-N 488.566 1.690 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C\c3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 36370517 GDXALNBSKWHAAB-MHBHXDGASA-N 463.498 1.267 30 40 JDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 12393078 HVADFRLLZLHKMQ-UHFFFAOYSA-N 482.584 1.293 30 40 JDEB CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 36638772 YXGWHTVFWSGOMH-ZKPVRQOTSA-N 453.586 1.849 30 40 JDEB CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1 36799894 ODFXJRXDUYMDJR-UHFFFAOYSA-N 476.603 1.761 30 40 JDEB CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)CC1 100260669 UZZFEKWDEKFERG-QOCHGBHMSA-N 458.500 1.324 30 40 JDEB COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)c1O 9109226 ARTBWLPKIKLIHQ-SWKNLOBNSA-N 480.481 1.023 30 40 JDEB Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 17160659 CLVATPIKKWUNFN-PKOLSWDWSA-N 493.480 1.526 30 40 JDEB N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(CCCN3CCOCC3)c2nc1C#N 23968751 AZKQNDIYWIAMHM-UHFFFAOYSA-N 451.512 1.312 30 40 JDEB CN(C/C(O)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 82055738 WVDKWPFTQBHVFM-CYBMUJFWSA-N 465.981 1.068 30 40 JDEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1 3291354 RGVCAXNAOICWJD-INIZCTEOSA-N 460.849 1.897 30 40 JDEB aggregator Cc1nn([C@@H](C)OS(=O)(=O)C[C@@H]2C[N+](C)(C)C[C@@H]2CS(=O)(=O)O)c2nc3ccccc3nc12 16266419 LJMYDNXQPAJUFD-OAGGEKHMSA-O 498.607 1.363 30 40 JDEB NNC(=S)N/N=C(/C(=O)Nc1cc(Cl)ccc1Cl)[C@H]1C(=O)Nc2ccccc2[S@]1=O 8659616 UMJMVZCEQUOLQV-WUSBJLQDSA-N 485.378 1.754 30 40 JDEB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3OC)CC2)cc1 13096156 NTCNJGUCIKHXJU-UHFFFAOYSA-N 472.567 1.957 30 40 JDEB N#Cc1ccc(CN2CCN(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1 22799479 FTXWZCXXLCJOAQ-QHCPKHFHSA-N 452.580 1.896 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311393 XNUIHOGOYDFGHJ-RKWYAUMPSA-N 452.432 1.408 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)n(-c2cccc(F)c2)c1C 22780561 PCOGLRCASXUXMR-UHFFFAOYSA-N 482.560 1.520 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)n(C[C@@H]2CCCO2)c1C 23258113 RWMJCTVJBHOFCE-NRFANRHFSA-N 470.618 1.724 30 40 JDEB CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O 118923383 WGTMXQCMJVUCBH-OKEKIMANSA-N 450.503 1.845 30 40 JDEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223254881 LEDKHXMUVSIVTL-JOCHJYFZSA-N 473.595 1.829 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3cc(/N=N/c4ccccc4)ccc3O)n2CCO)n(C)c1=O 9014515 PDHFZQYXGJAWJZ-VKDWVBNMSA-N 462.470 1.993 30 40 JDEB Cc1cc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCN(C(=O)c5ccco5)CC4)c(C#N)c32)no1 23424799 KQYSCNFTMIZZOM-UHFFFAOYSA-N 499.491 1.739 30 40 JDEB COC(=O)[C@@H]1C(=O)/C(=C/N[C@H](C)CN/C=C2\C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C 100745688 ALRYJPRJFPKDTE-RYHXUTIKSA-N 490.553 1.037 30 40 JDEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I 9309502 SEFFVZPDQCIKRS-GXWWUJSJSA-N 494.332 1.757 30 40 JDEB CCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 36046705 KHNQXYZAXDZJCK-FYJGNVAPSA-N 474.478 1.003 30 40 JDEB CCN(CC)c1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319187 BUHAREWGAOQDTJ-VCASGEJDSA-N 469.585 1.544 30 40 JDEB CCCCOc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310409 FDWWTQNDNPQMBC-ZUIHOSHSSA-N 456.542 1.568 30 40 JDEB C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2cc1Cl 9134804 CDSLBVCECKSKNB-HOTGVXAUSA-N 455.916 1.526 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 9436878 NYLCUWNZPUIIFE-DEOSSOPVSA-N 499.545 1.292 30 40 JDEB C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 14230175 WUCDIIPXALXEKD-OAQYLSRUSA-N 451.512 1.706 30 40 JDEB C[C@@]1(/N=C(\O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCS(=O)(=O)C1 61695605 PBCOYPZGAODQFZ-OAQYLSRUSA-N 479.990 1.542 30 40 JDEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1 102553307 UPIWUONHDMTUHS-LFVOPCPISA-N 470.434 1.812 30 40 JDEB COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9216280 LLNUFVTVLZRLCP-XWQURZDVSA-N 455.467 1.060 30 40 JDEB CCN(CC)C(=O)CN1C(=O)[C@@H]2CC/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@H]2C1=O 8856362 CEZFLPQKPPGQCT-PEDJGKMFSA-N 460.447 1.924 30 40 JDEB N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc5c(c4)OCO5)CO[C@H]23)c1 4259780 WXPZDICQUGNOPY-XAMWDVODSA-N 477.437 1.595 30 40 JDEB biogenic,in-vitro CSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(C)n2n1 18039175 AJQPRYUBERMPNH-UHFFFAOYSA-N 499.622 1.800 30 40 JDEB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1 34892478 ONTVEQKHCJMMAA-MRXNPFEDSA-N 451.618 1.841 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)NCc3nc(C)no3)C[C@H]1C)C2=O 604404449 NPBOBBJYWKGXDS-STFLBKPXSA-N 490.900 1.761 30 40 JDEB biogenic CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccnc1 9271289 XQBNGSDZULEIAF-NHFXJNLRSA-N 472.567 1.705 30 40 JDEB C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 22610398 WNXNTIZSQQFKGZ-INIZCTEOSA-N 450.499 1.569 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 101312232 UXIKFANXZDHNAW-QIDLRVTFSA-N 463.331 1.152 30 40 JDEB C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 3839203 UUUKKKCUCZYLSA-VWPQPMDRSA-N 496.612 1.571 30 40 JDEB biogenic,in-vitro COc1ccc(/C=N/N=C/Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c(OC)c1 8926292 BBFSQLXKTQTUJL-BYUREWLESA-N 453.503 1.536 30 40 JDEB CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 9329365 JUTOCFPSMFNQMK-BAVOEBSPSA-N 465.506 1.863 30 40 JDEB CCOc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OCC)c1 6600694 ZXZFVLBBDLBBPO-XQNSMLJCSA-N 457.535 1.788 30 40 JDEB N#CCCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1 19298519 ZTRYDSJAYNYFMC-HXUWFJFHSA-N 457.508 1.635 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 102566681 FKRFRXGHUWPPQD-ICDFRGRZSA-N 499.545 1.136 30 40 JDEB CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21 102983723 VWZTUXCSKMFLCV-ZBJSNUHESA-N 459.484 1.798 30 40 JDEB CN(C)CCn1c(N)c(-c2nc3ccc(Br)cc3c(=O)[nH]2)c2nc(C#N)c(C#N)nc21 1806045 NJRPELKARWZOGE-UHFFFAOYSA-N 478.314 1.984 30 40 JDEB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)cc1 4235630 DKZKAGNIIRFQIL-ONCXSQPRSA-N 459.480 1.629 30 40 JDEB biogenic,in-vitro COc1cc([C@H]2[C@]3(C#N)C(N)=NC(SCCO)(SCCO)[C@]23C#N)cc(OC)c1OC 12418644 RTRCUKIDCOIZQI-QXAKKESOSA-N 464.569 1.305 30 40 JDEB O=C(/C=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc([N+](=O)[O-])cc1 9539408 WTVXQRLHVRDSBU-FYJGNVAPSA-N 491.482 1.195 30 40 JDEB CCCCc1nc(N2CCN(C(=O)C(=O)NC[C@H](C)O)CC2)c(C#N)c2c1COC(C)(C)C2 95472337 PVKDTGMLHKRVMP-INIZCTEOSA-N 457.575 1.293 30 40 JDEB CCCCCCCC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100499001 SOBYJNVPAZDYKQ-RXZUFOQRSA-N 473.519 1.546 30 40 JDEB COc1cc(NC(=O)CO/N=C(\N)c2ccc(CN3CCOCC3)cc2)cc(OC)c1OC 58154952 GNNNALTYJQHMQQ-UHFFFAOYSA-N 458.515 1.820 30 40 JDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1 9403390 VAPSUGSNWQTELJ-INIZCTEOSA-N 473.829 1.276 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C(\C(=O)O)c3ccccc3)n2CCCc2ccccc2)n(C)c1=O 32934929 VLKJBWCGDGNVBV-ITYLOYPMSA-N 460.494 1.967 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100503943 HHJTWTPUPVQKNA-XGJVCCJNSA-N 461.640 1.748 30 40 JDEB endogenous,in-man NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 9561966 WDSTYACMBPFYAL-UHFFFAOYSA-N 483.414 1.479 30 40 JDEB N#CCn1c(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2scc(-c3ccccc3)c2c1=O 22798817 WDQIYJLJSXMGMY-SFHVURJKSA-N 483.619 1.953 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316045 DKWNYUZLGBHVKU-UOCPZWJTSA-N 497.776 1.805 30 40 JDEB N=C(N/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 102923944 WOEWUEDFCJYWKG-BBAUMNPJSA-N 477.306 1.213 30 40 JDEB C[C@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083669 LPQQBLVDMGYUBA-QVJIANSSSA-N 490.607 1.840 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)/N=C(\NCCc2cnc[nH]2)Nc2nc(C)cc(C)n2)cc1 18124927 UOOMMDPCGRNIKA-UHFFFAOYSA-N 456.532 1.764 30 40 JDEB CN(C)CCCN(CCCN(C)C)/C(S)=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1 9403342 WHRPCEIJMUDYLN-UHFFFAOYSA-N 471.693 1.830 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 12414131 JVOPHGXSSLOAMQ-YTIGJDNKSA-N 463.498 1.267 30 40 JDEB C=CCn1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nnc1[C@H]1CCS(=O)(=O)C1 12795161 LFNROQDOPDCAEL-HNNXBMFYSA-N 486.641 1.788 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 101315634 QHECOOWOUBYYIU-PKOXEUABSA-N 468.431 1.288 30 40 JDEB COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1 96400382 GJFSIRNYTGXCRE-GGQBFWCMSA-N 459.527 1.811 30 40 JDEB CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 4565589 IDLZQFWSNHPFRP-GQUPQBGVSA-N 476.511 1.910 30 40 JDEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C 8860134 RHUUMFHIFADVFN-FQEVSTJZSA-N 468.510 1.724 30 40 JDEB C=CCn1c(O)c([C@H]2c3cc([N+](=O)[O-])ccc3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 9233221 FYDXYXUVXRSMCT-CYBMUJFWSA-N 467.394 1.071 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1=O 14226510 VYZFYZPZQCPLBW-UHFFFAOYSA-N 469.519 1.420 30 40 JDEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1OC 59488653 OFOQEGXGEORZGS-YDZHTSKRSA-N 491.526 1.944 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2C[C@H](O)COc2ccccc2)n(C)c1=O 107234736 WKQFTLXXLXIFEN-YEEYNWEUSA-N 482.928 1.973 30 40 JDEB CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O 230023823 UKAGMNQCUJXWDW-YDLBFBONSA-N 483.606 1.334 30 40 JDEB COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)ccc1O 9471120 AUPCBCDAGKHKKB-IBGZPJMESA-N 458.423 1.896 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2cc(C(N)=O)c3ccccc3n2)CC1 12857516 MJBDWJYZBFRYNR-UHFFFAOYSA-N 495.586 1.831 30 40 JDEB COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc(OC)c1OC 12889976 DQLYNGNINHYVRH-HURHDQFNSA-N 487.461 1.658 30 40 JDEB biogenic COC(=O)c1cc(NC(=O)C[C@@H]2N=C(N/C(N)=N/c3ccc(C)cc3)N=C2O)cc(C(=O)OC)c1 22607487 MVKKUPYMNPFNBG-KRWDZBQOSA-N 480.481 1.828 30 40 JDEB Cc1c(NC(=O)/C=N/OCC(=O)NCCc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C 3298761 OUFNXRFZLHWZHS-VULFUBBASA-N 453.474 1.923 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)c1=O 13113393 GXJUOJDTCDFOGA-FQEVSTJZSA-N 491.504 1.523 30 40 JDEB C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1nnn(Cc2ccc(Cl)cc2)c1N 19897433 HSBBJSBAPCGDOO-UHFFFAOYSA-N 461.939 1.554 30 40 JDEB Cc1cc(/C=N\N=C(N)N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 33406768 HQPZYVLHQACOBB-MYYYXRDXSA-N 473.603 1.323 30 40 JDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cccc(C(=O)O)c2)cc1 104145049 KQSBEOWIAPTJMM-QNGOZBTKSA-N 484.552 1.894 30 40 JDEB C=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)[C@]1(C)C[C@H]1[C@]3(C)[C@H]2O[C@@]1(C)C1=CC(=O)OC(C)(C)[C@@]13O[C@@H]23 253389979 ZKFPZHCUDJBDJO-VHEQVASHSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC 408591289 JLMDTVSNWGHNFK-KPKJPENVSA-N 470.219 1.679 30 40 JDEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)N1CCOCC1 409402101 CXSKHXKJVPHNDT-WZBLMQSHSA-N 473.913 1.727 30 40 JDEB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9245013 IAFVGTODMCWBFY-LJQANCHMSA-N 496.636 1.456 30 40 JDEB Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)n(C[C@@H]2CCCO2)c1C 9257832 CVXYRAFQPSZLEE-HOTGVXAUSA-N 492.627 1.917 30 40 JDEB COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1OCC#N 12564818 YVBAXPHLRGMBQY-FNORWQNLSA-N 453.451 1.732 30 40 JDEB C#Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1 23359435 BFZIDRXLHIAUOS-UHFFFAOYSA-N 457.490 1.674 30 40 JDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 101317807 CVKAHMMUAXDJTK-LWPKIGSASA-N 461.306 1.806 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@]12C(=O)N(C)c1ccccc12 102562384 QTOZEXZMHYHOKZ-BOAGOGTPSA-N 450.447 1.657 30 40 JDEB COc1ccc(S(=O)(=O)N=C2NCN(CCOc3ccccc3OC)CN2)cc1OC 40387063 WAPYKWSNZRPQTR-UHFFFAOYSA-N 450.517 1.246 30 40 JDEB CCN(CC)c1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319190 BUHAREWGAOQDTJ-XTPAXOCXSA-N 469.585 1.544 30 40 JDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@]12C(=O)N(C)c1ccccc12 102620397 GJGRJXGTYBVKML-CESHLQFJSA-N 477.517 1.962 30 40 JDEB COc1cc(S(=O)(=O)O)ccc1/N=N\C(=N/Nc1ccc(S(=O)(=O)O)cc1OC)C(N)=O 104226489 ZIDJEHPMQGWOSC-XBGSEFDOSA-N 487.472 1.192 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2Cc2ccc(F)cc2)n(C)c1=O 9313119 BZEHVFJZRFJUMK-FOKLQQMPSA-N 451.418 1.975 30 40 JDEB CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 32809423 PZICWYORBUGGJT-UHFFFAOYSA-N 497.643 1.146 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 11904240 DNNBYCCDTSVOQC-UHFFFAOYSA-N 453.524 1.670 30 40 JDEB C=CCn1c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2ccsc2c1=O 12747773 JGUJLPUTCFZQIW-AWEZNQCLSA-N 468.626 1.067 30 40 JDEB C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@@H](C)[C@@]3(O)C2=O 100069371 ZKFPZHCUDJBDJO-LRLLGCDYSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro C=C1C(=O)[C@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(O)[C@@H]3O 100359298 OGCASFWCVLELAH-MCADVGNLSA-N 450.528 1.294 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315812 ZYURUEBATUPGOD-ZJJJRPFJSA-N 453.325 1.696 30 40 JDEB O=C(CCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2171432756 AKULWOSCWBWNTN-UHFFFAOYSA-N 473.485 1.827 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC 102502638 PMYAJHNPUCJBJP-JBCNATCCSA-N 453.495 1.853 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)c(OC)c1OC 8790548 CVGWRXFABVNKOQ-IEJLTUSISA-N 499.472 1.754 30 40 JDEB biogenic C=CCn1c(O)c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 18039717 ORUXYYBNIUCTSG-CYBMUJFWSA-N 456.842 1.404 30 40 JDEB C=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CC/C(C)=C\CO 253390541 JECOCDKQCZSANH-AHPHMEFBSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro C=CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 12975741 VDFZADCHPLFDAJ-UHFFFAOYSA-N 491.595 1.393 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1 24140774 AHTOESZBCBLMMU-UHFFFAOYSA-N 489.608 1.217 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102894347 YRTFVSJHWLEEHU-SELCWUDQSA-N 457.395 1.934 30 40 JDEB CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 226816582 YXGWHTVFWSGOMH-NRAZYDKOSA-N 453.586 1.849 30 40 JDEB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1(C#N)CCCCC1 10150960 PVLAVGHFNFGEAY-HNNXBMFYSA-N 467.519 1.735 30 40 JDEB CN1/C(=C\C(=O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)C(C)(C)c2ccccc21 45620710 GIXILLXILOZBEZ-XKZIYDEJSA-N 485.610 1.311 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310097 FDPBQVLOYCALQC-VVHCWVASSA-N 462.933 1.823 30 40 JDEB COc1cc(S(=O)(=O)O)ccc1/N=N/C(=N/Nc1ccc(S(=O)(=O)O)cc1OC)C(N)=O 104226495 ZIDJEHPMQGWOSC-WMPBZCDFSA-N 487.472 1.192 30 40 JDEB O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 13549737 LDNIGDOXZPUHPI-BUVRLJJBSA-N 479.497 1.949 30 40 JDEB CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(CCN)[C@@H](C)C(N)=O 117292468 WWNLGUBVAKKESL-WTOYTKOKSA-N 499.612 1.086 30 40 JDEB in-vitro N#Cc1c(CCCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)n[nH]c1N 9466067 APGSOMNQFUHMFZ-UHFFFAOYSA-N 450.524 1.978 30 40 JDEB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCOc2ccc(C#N)cc2)c1 12641143 NKYBJLNJKVDTPO-UHFFFAOYSA-N 459.524 1.881 30 40 JDEB O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12749643 BLNKCDVHBGETIH-UHFFFAOYSA-N 469.317 1.881 30 40 JDEB C=CCN1C(=O)[C@H](C(c2ccc(Cl)cc2)[C@@H]2C(=O)NC(=S)N(CC=C)C2=O)C(=O)NC1=S 15218790 TVPLMKIJRBCROI-HUUCEWRRSA-N 490.994 1.515 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 32507891 FMRMIHGVTUEVHO-UCLOQNFASA-N 497.595 1.927 30 40 JDEB CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12 108519857 GHQFWLOSZZWTAP-NWZZKEMCSA-N 462.428 1.728 30 40 JDEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)N1CCOCC1 409402824 GEJGBEKXLPVJBG-HTUUBCJYSA-N 479.533 1.802 30 40 JDEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1 9411604 WSTFPQIOKUJFST-IFDPLDCXSA-N 465.506 1.863 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 32507529 FZLYPRCIRPZZMY-QWCNIOESSA-N 471.576 1.990 30 40 JDEB COCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccccc1 96307091 OWDLLXMYWGUVIS-UHFFFAOYSA-N 480.576 1.138 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)cc1OC 12885898 XVBRJEUIARTSIU-CPIUSTHESA-N 470.434 1.144 30 40 JDEB biogenic N#Cc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1 22805483 MFTZFGAXUVCBIC-DEOSSOPVSA-N 466.607 1.892 30 40 JDEB O=C1NC(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc21 226860166 CTXXETZLCVHCAA-UHFFFAOYSA-N 495.425 1.633 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102889299 KUQFWEGXMVLYJI-SELCWUDQSA-N 457.395 1.934 30 40 JDEB Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c(=O)n(C)c1=O 9885055 INNQYYROVOARQQ-UFFVCSGVSA-N 492.901 1.892 30 40 JDEB C=CCNC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12517296 IZRROLSXSIOPSJ-UHFFFAOYSA-N 468.919 1.990 30 40 JDEB COc1ccc(OC[C@H](O)Cn2c(N/N=C(\C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9358546 VOTSBGBCVSYZRX-VSWHYLHOSA-N 478.509 1.708 30 40 JDEB biogenic C=CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28556078 OIISISAHCOPUPY-UHFFFAOYSA-N 498.561 1.873 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253609208 HHJTWTPUPVQKNA-ZIDVSPARSA-N 461.640 1.748 30 40 JDEB CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 2367262 WQPYKCDVDRADNG-DEOSSOPVSA-N 454.479 1.851 30 40 JDEB CCOC(=O)C1CCN(C(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 9860424 WLTQCVGMJFLDKJ-IRXDYDNUSA-N 451.570 1.591 30 40 JDEB COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 13730914 YALCHKIPUIMCQC-NRFANRHFSA-N 454.527 1.956 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 10274046 JKQQHSVDSOCHNW-KRWDZBQOSA-N 494.508 1.283 30 40 JDEB Cc1cccc(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N\NC(=S)NN)C2=O)c1C 104282886 NCMFOQQNBUKTNQ-DAWOQIAZSA-N 466.548 1.833 30 40 JDEB C=C1[C@@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)[C@]1(C)C[C@H]1[C@]3(C)[C@H]2O[C@@]1(C)C1=CC(=O)OC(C)(C)[C@@]13O[C@@H]23 253389976 ZKFPZHCUDJBDJO-AEZYGLSHSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro COc1ccccc1NC(=O)/C=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9403208 IWJAVWTWAZBPFG-HYARGMPZSA-N 476.511 1.296 30 40 JDEB COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32634384 KSXKJMJRDZAURO-DRHFFQLASA-N 485.584 1.830 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 9508347 WYBBTUVMHGNOSR-SFHVURJKSA-N 496.545 1.215 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1 17208537 UHQMEQUQIFOOPR-IBGZPJMESA-N 460.508 1.867 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccn1 408958848 XAUIRJRGGLPEOI-VCWDSGFXSA-N 469.498 1.602 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 8234383 NIKZPECGCSUSBV-HMAFJQTKSA-N 464.555 1.796 30 40 JDEB endogenous,world Fc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br 9310236 HUYPMQDYZSGLMP-CIAFOILYSA-N 466.315 1.892 30 40 JDEB CSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] 9550688 RKNQCSRSLRPHIX-ZDUSSCGKSA-N 484.556 1.869 30 40 JDEB O[C@@H](COC(N(F)F)(N(F)F)N(F)F)[C@H](O)COC(N(F)F)(N(F)F)N(F)F 104206854 TWPFOLGNNIHAKX-ZXZARUISSA-N 456.144 1.390 30 40 JDEB N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 8934615 YQYYDKZALVEQEG-UHFFFAOYSA-N 454.384 1.491 30 40 JDEB COc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])o3)s/c2=C(/C#N)C(=O)NCc2ccco2)cc1 105753375 RFPUYSRGZVECCK-UKXQYHSYSA-N 492.469 1.821 30 40 JDEB COC(=O)[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F 8789881 OQKUXXQTICQMSZ-WMDJCWNDSA-N 478.513 1.620 30 40 JDEB biogenic CCOc1ccccc1NC(=O)C(=O)[C@H](/C(=N\N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O 16958170 ZNRYJDLKGZESAJ-KDDXFAOSSA-N 496.436 1.421 30 40 JDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 3457694 BVNBKLDUHOECMI-ZDUSSCGKSA-N 466.589 1.837 30 40 JDEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(I)c2)C(=O)NC1=S 408901703 ALCJTXBVHSCSNH-UXBLZVDNSA-N 472.260 1.567 30 40 JDEB CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 1857790192 NKDFYOWSKOHCCO-VXFPALPUSA-N 480.642 1.854 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)cc1 13015974 ZTCDJKHMGXDEFO-UHFFFAOYSA-N 474.564 1.245 30 40 JDEB C=CCNc1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cs1 14242765 HBZKWQWCPVHMCF-UHFFFAOYSA-N 468.532 1.570 30 40 JDEB O=C(Cn1nnn(-c2cccs2)c1=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 11217882 JKPIPBPFAHQPJC-UHFFFAOYSA-N 475.556 1.380 30 40 JDEB CCN1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1 9370892 KITPTJAHIMBHLF-UHFFFAOYSA-N 482.562 1.852 30 40 JDEB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc2ccccc2c(=O)n1CC#N 23425019 NMSZQRKZZYGRRV-UHFFFAOYSA-N 466.450 1.077 30 40 JDEB C=CCc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 195528671 ZSFOYFIEAUHINE-USWKJHDZSA-N 463.483 1.450 30 40 JDEB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2nc1O 102781112 OYEVJXYVCCCANN-HNNXBMFYSA-N 463.362 1.149 30 40 JDEB CC(CO)(CO)/N=C\c1cc(I)cc(I)c1O 100136826 BLROBJDNWBFFTJ-CPSFFCFKSA-N 461.037 1.764 30 40 JDEB in-vitro CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)ccc21 8708751 DNSLAVQOJWZPRP-QHCPKHFHSA-N 466.519 1.920 30 40 JDEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c1=O)CCC2 9606514 DZGFFWLGBQCJOJ-UHFFFAOYSA-N 471.539 1.031 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 100568577 UHHBSQIQMCEMON-HDICACEKSA-N 460.551 1.580 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 5410019 XYDKBCJHVLMYMJ-ICFKMIIASA-N 480.510 1.387 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 2061000735 HHJTWTPUPVQKNA-ILGDDHEISA-N 461.640 1.748 30 40 JDEB COCCCNC(=O)/C(C#N)=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(C)cc1 12604651 YPKDMOLMSBGEPH-MYQHPHAUSA-N 478.530 1.771 30 40 JDEB COc1cccc(NC(=O)/C(CS(=O)(=O)CCC(C(C)=O)C(C)=O)=N/NC(C)(C)C)c1 16957672 MMAFNYWYUGCYJM-FCDQGJHFSA-N 453.561 1.977 30 40 JDEB CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O 4565598 LPVHBCBYCLTQLX-GSKAWHTLSA-N 477.535 1.892 30 40 JDEB COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1C#N)c(=O)n2Cc1ccccc1 8826054 JFXHZQRVZYFBCF-UHFFFAOYSA-N 473.489 1.669 30 40 JDEB COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1 9849172 UFVGDHVSQWVJMR-HUSFYUSLSA-N 458.519 1.064 30 40 JDEB C=C1[C@@H](CC/C(C)=C\CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 67913559 JECOCDKQCZSANH-NUXMNAEBSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro COC(=O)c1c(NC(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)C(C)=O)sc2c1CCC2 9349226 OPCABBLQXYMRDP-XQNSMLJCSA-N 464.525 1.666 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1 13097487 IMTVPWRVJZXLGE-OAHLLOKOSA-N 464.544 1.588 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCc2ccc(CN3CCOCC3)cc2)CC1 23866199 KKHNKXPQMPDHCC-UHFFFAOYSA-N 497.621 1.013 30 40 JDEB CN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 32508454 YXGWHTVFWSGOMH-RBFWDKJHSA-N 453.586 1.849 30 40 JDEB C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@H](C)[C@@]3(O)C2=O 100069369 ZKFPZHCUDJBDJO-KYVBAUAJSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 101317708 BMSVGLUDHNUZKK-CGDQWCRFSA-N 494.332 1.757 30 40 JDEB COc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102748206 IZKKFNFKGMBWGK-MRJHHRETSA-N 452.511 1.856 30 40 JDEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3433868 MPGVFVYNPKVVEY-UHFFFAOYSA-N 460.491 1.137 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)c(OC)c1OC 8790076 HMAQFQXXMUZTIU-VHXYRJIDSA-N 473.434 1.269 30 40 JDEB biogenic C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 71404301 VCBNPTWPJQLHQN-PIWCJLALSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro COc1cccc(NC(=O)/C(CS(=O)(=O)CCC(C(C)=O)C(C)=O)=N\NC(C)(C)C)c1 104290923 MMAFNYWYUGCYJM-NMWGTECJSA-N 453.561 1.977 30 40 JDEB COc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CCCC3)cc1 5956122 UNYDCIUYILQIRL-PQZYZXGRSA-N 458.536 1.616 30 40 JDEB COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br 59502995 DAJDFQROKWXMSV-FYJGNVAPSA-N 478.351 1.762 30 40 JDEB C=CCn1c(C)cc(C(=O)COC(=O)CCCC[C@H]2[C@H]3NC(=O)N[C@H]3CS2(=O)=O)c1C 9747601 PYUJLKHWBCULBD-QRFRQXIXSA-N 451.545 1.424 30 40 JDEB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 35354776 FFPMKYLLOBXOHI-AWEZNQCLSA-N 487.607 1.541 30 40 JDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409357132 JBEIJXVRWNAGIR-UHFFFAOYSA-N 468.466 1.239 30 40 JDEB CN(C)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br 59418299 KKWMQAAODQZSSI-HYARGMPZSA-N 491.394 1.819 30 40 JDEB N#CCCCS(=O)(=O)c1ccc(C(=O)NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 65609385 CYFLNCFGGZBZQK-UHFFFAOYSA-N 490.607 1.556 30 40 JDEB COc1ccc(/C=N/[C@H]2[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 106042675 BPVDJXUNJWJXMH-OMVGWXMKSA-N 465.455 1.197 30 40 JDEB CC(=NNC(=S)NCCN1CCCCC1)C(C)=NNC(=S)NCCN1CCCCC1 263606765 RFZXOOKXYRDPOR-UHFFFAOYSA-N 454.714 1.638 30 40 JDEB COc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1[N+](=O)[O-] 8834656 MHANBCBILWSWAU-DGNXNODXSA-N 475.479 1.149 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1 35388402 DEAXXFIZWACVOG-UHFFFAOYSA-N 456.524 1.665 30 40 JDEB C=C(C)N1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C(=C)C)CC3)cc2)CC1 100674545 CROSMNWNJGZOFL-ZEQRLZLVSA-N 474.646 1.468 30 40 JDEB CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)N[C@H]1CCS(=O)(=O)C1 104065880 RMCIQECYKSOXBV-KGLIPLIRSA-N 452.602 1.308 30 40 JDEB COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O 8694788 MQIUHMJXLPCPGS-OEAKJJBVSA-N 471.518 1.617 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)c1 8791145 QETZSUDKXBUOGJ-VCDYGYSOSA-N 470.434 1.144 30 40 JDEB biogenic CCOC(=O)CN[C@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 44029024 ZXIBCJHYVWYIKI-FPOVZHCZSA-N 473.574 1.100 30 40 JDEB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(C#N)cc1 9127567 AJOQMTRUCZUGAN-UHFFFAOYSA-N 476.942 1.943 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1 23718516 NDIUASTWKHFGGY-UHFFFAOYSA-N 489.642 1.016 30 40 JDEB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 12891199 MZBRWHXJTIDMJH-GOSISDBHSA-N 476.580 1.536 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CCS(=O)(=O)C3)C[C@H]1C)C2=O 604404917 JAYBWFUUCJSHSM-NLQQUQSOSA-N 455.916 1.941 30 40 JDEB biogenic C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCC3 3271249 QUFVLAFQXBATKR-UHFFFAOYSA-N 459.553 1.087 30 40 JDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1cc(F)c(=O)[nH]c1=O 17104914 NWJWZAPAIDGAHR-RMVRANANSA-N 472.513 1.687 30 40 JDEB COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCN1CCOCC1 102748507 OSVHHWVYBXRZIE-MRJHHRETSA-N 454.527 1.799 30 40 JDEB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCCc1n[nH]c(N)c1C#N 9714988 UGUQNHGDLQGTLX-UHFFFAOYSA-N 480.550 1.986 30 40 JDEB COc1ccc(/C=N\N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)c(OC)c1 16215488 AKHXRJKUABVCLN-RAWMCFOBSA-N 479.489 1.615 30 40 JDEB N#Cc1c(CCCNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)nn(-c2ccc(F)cc2)c1N 25163197 BIVOMSWERKXZSU-UHFFFAOYSA-N 469.502 1.012 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 32508237 TWBOXQPGBCZDTO-LFWVRHJLSA-N 469.541 1.541 30 40 JDEB COc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 32635286 OMTYPPLUMGBTFG-RSFRFDCHSA-N 455.558 1.821 30 40 JDEB COc1ccc(C=NN2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)c(OC)c1 254306030 AKHXRJKUABVCLN-UHFFFAOYSA-N 479.489 1.615 30 40 JDEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)ccc4[C@@H]3CC[C@@]21C 256412859 DYBBEZHAELJFKW-ZKFSCTDZSA-N 472.534 1.178 30 40 JDEB Cn1c(=O)c(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nnn[nH]2)c(O)c2ccccc21 8384810 FAHDDGIWQLXVQZ-HKWRFOASSA-N 451.359 1.438 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccnc1 408944832 GWSCEVCSQJSUQW-XZEUNIQLSA-N 469.498 1.602 30 40 JDEB C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 20649514 BJTCHWYGAKKJAU-HNNXBMFYSA-N 467.526 1.210 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3O)n2Cc2ccccc2Cl)n(C)c1=O 9278476 GAHUKWIREKSEIG-AUEPDCJTSA-N 454.874 1.993 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@]12C(=O)N(C)c1ccccc12 9281685 LPQMYFFBHXMXOV-XMMPIXPASA-N 450.447 1.813 30 40 JDEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 12629474 AYGNSBMEYNFEKH-UHFFFAOYSA-N 461.482 1.360 30 40 JDEB COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1OC 3624873 HIBCBSSMBPASHF-NOZRDPDXSA-N 467.474 1.248 30 40 JDEB C#CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC 59139574 QMIAZVGVKOGLDF-UHFFFAOYSA-N 470.288 1.911 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308405 LWZDDVLAVRENOL-HXQHOIESSA-N 452.432 1.408 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(CC(=O)NCCC)CC3)nc12 22924422 WBGYHGWRZLPBQE-UHFFFAOYSA-N 455.588 1.467 30 40 JDEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2F)c(S(=O)(=O)N2CCN(CCO)CC2)c1 59523037 LXVZQLRCKYTGJY-KGENOOAVSA-N 451.480 1.479 30 40 JDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1=O 14139168 XXOVQXBHSNMGDE-QFIPXVFZSA-N 452.492 1.530 30 40 JDEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102715368 YEENCJJQIVSWOE-MOBKVPTQSA-N 465.506 1.997 30 40 JDEB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O 36384789 SPXTZGMKCMVFMH-SZNDQCEHSA-N 461.544 1.596 30 40 JDEB N#C[C@@H](C(=O)N1CCOCC1)C(c1cc([N+](=O)[O-])ccc1Cl)[C@H](C#N)C(=O)N1CCOCC1 15018787 QJKOCGRUQXBTOB-JJTKIYQPSA-N 475.889 1.329 30 40 JDEB C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 102949812 ZSFOYFIEAUHINE-BMXMUORJSA-N 463.483 1.450 30 40 JDEB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 23854436 DSYZVAYYFQWFSS-RUZDIDTESA-N 493.589 1.778 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 32507892 FMRMIHGVTUEVHO-FLCIYRHMSA-N 497.595 1.927 30 40 JDEB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 23883206 IRAHYVHDQNYWGD-RUZDIDTESA-N 493.589 1.778 30 40 JDEB COc1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102748208 IZKKFNFKGMBWGK-JBCNATCCSA-N 452.511 1.856 30 40 JDEB C=C1C(=O)[C@@]23[C@H](O)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O 103214259 OGCASFWCVLELAH-WQEZUSQQSA-N 450.528 1.294 30 40 JDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 4110975 GLDFXNNLPBTTEO-XMMPIXPASA-N 454.479 1.851 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12844535 KZSGPPFGIPRQNB-UHFFFAOYSA-N 462.959 1.983 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)n(-c2cccc(F)c2)c1C 22787938 BAKCJHPZFIRXLK-UHFFFAOYSA-N 452.534 1.940 30 40 JDEB CCN(C(=O)CO/N=C/c1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9506937 VZXGLUNPCXMDDW-LGJNPRDNSA-N 481.509 1.588 30 40 JDEB N#Cc1c(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n[nH]c1N 9714962 BIMUAVSSTSZPPF-UHFFFAOYSA-N 481.376 1.773 30 40 JDEB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1 14414139 VLCWFLZVTHTLPJ-UHFFFAOYSA-N 481.578 1.905 30 40 JDEB C/C(COc1ccc(Cl)cc1Cl)=N/Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 97528344 CJQACVUJEJELMU-YEILGWOYSA-N 498.327 1.194 30 40 JDEB C=CCc1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12867119 WQGUFGIZFOGUNN-FQEVSTJZSA-N 459.568 1.260 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CC1 21730177 JFVVTICGXLJHIO-UHFFFAOYSA-N 471.470 1.047 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 12687122 BKNYHVPXOQSLPY-KRWDZBQOSA-N 458.565 1.757 30 40 JDEB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)no1 23690431 BAHCNZDMHCINKC-UHFFFAOYSA-N 467.507 1.975 30 40 JDEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N1CCOCC1 32579291 XKQYTAWKOKZHGN-UHFFFAOYSA-N 461.544 1.362 30 40 JDEB CCCCCN1C(=O)[C@@]2(C3=C(O)N=C(N4CCOCC4)NC3=NC(=O)[C@H]2C#N)c2ccccc21 40385307 LSMRYEDWUHQDDY-GYCJOSAFSA-N 462.510 1.601 30 40 JDEB COc1cc(S(=O)(=O)O)ccc1/N=N/C(=N\Nc1ccc(S(=O)(=O)O)cc1OC)C(N)=O 49780752 ZIDJEHPMQGWOSC-SSZLYDSASA-N 487.472 1.192 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10274040 GDXALNBSKWHAAB-QGZVFWFLSA-N 463.498 1.267 30 40 JDEB Cn1ncc2c(SCC(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)ncnc21 30572758 DBRZJOZJCHIBFT-UHFFFAOYSA-N 450.484 1.924 30 40 JDEB N#Cc1cc([N+](=O)[O-])cn(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1=O 35362383 JLHKJDPMGVULEG-UHFFFAOYSA-N 488.345 1.416 30 40 JDEB O=C(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCO 97990132 UVJGMRSBXRCAFA-UHFFFAOYSA-N 482.315 1.940 30 40 JDEB CS(=O)(=O)OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 167179249 JLCUBPHDOQGASY-UHFFFAOYSA-N 450.484 1.658 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc(NC3CC3)s2)CC1 12567460 PDXRVJKWYARCHM-UHFFFAOYSA-N 464.598 1.609 30 40 JDEB COc1cc(CC(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc(OC)c1OC 32810051 JNBVVSCDYLRUPT-UHFFFAOYSA-N 458.471 1.315 30 40 JDEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O 2417215 KJHXIHAFEAVYOK-MRVXBADWSA-N 461.543 1.660 30 40 JDEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 8687339 MBCCPAPIRVHTAV-UHFFFAOYSA-N 477.495 1.878 30 40 JDEB N#Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9119571 ZBEKQCNBWJDDPD-UHFFFAOYSA-N 457.508 1.694 30 40 JDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 16557736 ZFLJNGYQLQTINX-UHFFFAOYSA-N 462.480 1.419 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C 118922284 GUCAKFHFJFTIBZ-XSJWMLFPSA-N 478.513 1.762 30 40 JDEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 9465003 XMAKTMZHOVCXQR-LJQANCHMSA-N 470.434 1.969 30 40 JDEB Cn1c(N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C#N)c(=O)n(C)c1=O 57281188 SPMIMYUPISELRX-UHFFFAOYSA-N 484.866 1.389 30 40 JDEB C=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\CO 67913562 JECOCDKQCZSANH-VDDRVYLTSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 12569614 OOOUMBSFXPHJOD-UHFFFAOYSA-N 455.540 1.312 30 40 JDEB N#Cc1c(-c2ccccc2)nc(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)[nH]c1=O 19957075 NBXUVPQDNAFKMX-UHFFFAOYSA-N 455.521 1.364 30 40 JDEB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4C#N)CC1)(C3)C2 102909690 QTLWNYTXJLJLEF-UOYQGRGCSA-N 470.595 1.866 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 253669760 VCBNPTWPJQLHQN-NVUZHFITSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)NC1=S 408902882 MVVJJIBBHBAPDX-IZZDOVSWSA-N 469.313 1.822 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)c1 8790520 VDKXCDZBUZPRRR-AAADROOOSA-N 457.435 1.649 30 40 JDEB biogenic CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C 1569985935 JDZIWTDCPALRKC-HQKSVSRMSA-N 492.540 1.960 30 40 JDEB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccc(C#N)cc2)CC1 22810690 BTIJFHPPNFEDRU-HXUWFJFHSA-N 497.621 1.724 30 40 JDEB Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)n(-c2ccccc2)n1C 35413501 FPVUUUHHVLSOKA-UHFFFAOYSA-N 494.577 1.301 30 40 JDEB N#C[C@@H](C(=O)N1CCOCC1)C(c1cc([N+](=O)[O-])ccc1Cl)[C@@H](C#N)C(=O)N1CCOCC1 1096339 QJKOCGRUQXBTOB-IAGOWNOFSA-N 475.889 1.329 30 40 JDEB N#Cc1c(CCCNC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)n[nH]c1N 9216860 WBSDNDFKDFUBSW-UHFFFAOYSA-N 457.343 1.974 30 40 JDEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 37246197 NOBJEVPZRDRSTC-YBHNGBFFSA-N 463.508 1.615 30 40 JDEB CO[C@@H]1O[C@H]2CO[C@@H]([C@H]2OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 104052101 ADHOPUKMHHXOBB-UQVNRYHBSA-N 484.548 1.922 30 40 JDEB N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F 1772572844 RAYCYIKGBWRQBC-RBUKOAKNSA-N 485.415 1.763 30 40 JDEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc(OC)c3)c2=O)=C(C#N)[C@@H]1c1cccc(OC)c1 1056455 XPQDCDUXUZCAIJ-OCBOALCKSA-N 489.553 1.918 30 40 JDEB NC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409406095 JLDWJQULKUXALP-WDQYXFPCSA-N 463.244 1.362 30 40 JDEB CC(=O)Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)O)=C2 606508831 UUCLAYPOUDNUHR-UHFFFAOYSA-N 465.465 1.785 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)cc1OC 12886528 HMDKXOPIHITFPB-OKWAMDAMSA-N 469.446 1.745 30 40 JDEB biogenic N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 12916628 XYNHPXZWVJMPRV-UHFFFAOYSA-N 452.492 1.358 30 40 JDEB COc1ccc(OC)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 32634383 KSXKJMJRDZAURO-XSAZEUPQSA-N 485.584 1.830 30 40 JDEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)ccc4[C@@H]3CC[C@@]21C 256412846 DYBBEZHAELJFKW-WEXVPBISSA-N 472.534 1.178 30 40 JDEB Cc1cc(C)nc(N/C(=N/C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]cn2)n1 14729870 JUNQJEQQZBJFMN-OAHLLOKOSA-N 460.498 1.628 30 40 JDEB COc1cc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1Br 16194734 BWHSZCCPXWLKGZ-VXLYETTFSA-N 454.302 1.941 30 40 JDEB CCOc1ccc(NC(=O)C(=O)[C@@H](/C(=N/N)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 17216017 UOHPOMHZHPCOMQ-OHYMYOQYSA-N 496.436 1.421 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 23557776 VKDVIDMXNQOLNN-UHFFFAOYSA-N 466.519 1.468 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3ccc(F)cc3)C2=O)CC1 36395426 AVPCVDNDSDQLHD-SFHVURJKSA-N 485.497 1.045 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)c1 8970980 PFFHOOZDXSMZIP-LPIDPBJCSA-N 469.446 1.745 30 40 JDEB biogenic O=C(O)CC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O 12880848 SNOWTYHGRHZBRW-CPIUSTHESA-N 469.402 1.845 30 40 JDEB biogenic N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1 14237131 HUVBHROUTJRASA-UHFFFAOYSA-N 451.508 1.260 30 40 JDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1 26072845 COOPXHNABYOLDL-UHFFFAOYSA-N 454.552 1.303 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)CC1 9256193 IZXSNPVSCABDDW-GZTJUZNOSA-N 488.591 1.372 30 40 JDEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 10069786 JCKWNFKNLJYGQY-UHFFFAOYSA-N 495.535 1.562 30 40 JDEB O=C1C[C@H]2CC[C@]1(CS(=O)(=O)OCCCCOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2 104274792 KASFJODQFYHXHD-XNFNUYLZSA-N 462.586 1.978 30 40 JDEB C=CCc1ccccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 195528673 ZSFOYFIEAUHINE-LILXYRQWSA-N 463.483 1.450 30 40 JDEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C 8860133 RHUUMFHIFADVFN-HXUWFJFHSA-N 468.510 1.724 30 40 JDEB CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=NS(=O)(=O)c2ccccc21 36441017 PGAZLOMCFWBHQC-UHFFFAOYSA-N 475.552 1.177 30 40 JDEB CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 100988267 HHJTWTPUPVQKNA-WZZDKMBYSA-N 461.640 1.748 30 40 JDEB C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(S(N)(=O)=O)ccc21 100874747 QCBLXJAWVNGLFD-LNVKXUELSA-N 470.532 1.931 30 40 JDEB CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCC(N)=O 409208487 GHAMQTZTNMAEJO-YSMPRRRNSA-N 492.540 1.583 30 40 JDEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21 100874645 VBRXOTRDYKOQJP-VZCXRCSSSA-N 480.593 1.528 30 40 JDEB C=CCOc1c(I)cc(I)cc1/C=N/n1nnnc1N 4150936 QORZKHYNNUBYSV-GIDUJCDVSA-N 496.050 1.912 30 40 JDEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)o1 16735230 AVGCKLIJAQWSSU-OAQYLSRUSA-N 469.494 1.363 30 40 JDEB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 23389224 OLYAGKSHGPYGSL-FQEVSTJZSA-N 473.551 1.481 30 40 JDEB Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N 31118568 OTWYJZSKLSLOOR-UHFFFAOYSA-N 456.503 1.784 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314417 FNBFLTDXLVCTRN-ZJJJRPFJSA-N 453.325 1.696 30 40 JDEB O[C@H](COC(N(F)F)(N(F)F)N(F)F)[C@H](O)COC(N(F)F)(N(F)F)N(F)F 104206857 TWPFOLGNNIHAKX-QWWZWVQMSA-N 456.144 1.390 30 40 JDEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9284149 CMCKCRCWJGOFCW-UHFFFAOYSA-N 456.524 1.668 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccncc1 13030488 BAQQHYWPLYFVKN-UHFFFAOYSA-N 489.561 1.992 30 40 JDEB C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1 22239417 WFWWDJJOICMQCE-OAQYLSRUSA-N 487.578 1.325 30 40 JDEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 409128319 ICHNREHIKCTVPT-IZZDOVSWSA-N 458.208 1.842 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 18018728 SVDGRDBTDWOPDI-UHFFFAOYSA-N 462.959 1.983 30 40 JDEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1 20392329 KGSHTPOYBNBDCD-DEOSSOPVSA-N 451.479 1.629 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308396 LWZDDVLAVRENOL-VJRAVMGKSA-N 452.432 1.408 30 40 JDEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1 409346375 LDZVKMXDOSYGOI-UHFFFAOYSA-N 453.411 1.130 30 40 JDEB C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 8944705 FMFCVXDRVXOOSE-SWLSCSKDSA-N 484.538 1.320 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 40164277 HHJTWTPUPVQKNA-SKWVSDNKSA-N 461.640 1.748 30 40 JDEB endogenous,in-man O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3C[C@@H](O)C[C@H]3C(=O)O)ccc21 8790017 ITCPJXVUXQJWLA-WXMXIRKHSA-N 453.403 1.457 30 40 JDEB biogenic Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]1C2 19899112 NICZYMKKWKYGHT-KCCVRBTASA-N 460.870 1.109 30 40 JDEB CN1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2nc3ccccc3nc21 22966745 XKOMTXVRHOSVTE-UHFFFAOYSA-N 450.524 1.995 30 40 JDEB C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 254144324 JQNVCUBPURTQPQ-CKWBGNRZSA-N 480.642 1.712 30 40 JDEB biogenic COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1 8853727 QIPRPFJTADSASY-MRXNPFEDSA-N 487.534 1.701 30 40 JDEB CN(C)/C=N/c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)/N=C/N(C)C)cc2)s1 12413892 SOPGYRUGIDYQLU-ODPUSEOTSA-N 455.591 1.769 30 40 JDEB N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C2\C(=O)Nc3ccccc32)c(=O)n1-c1ccccc1 100989153 OLZALSXCIWIRGD-BJSHFZDTSA-N 468.494 1.634 30 40 JDEB C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CCOC)c(=O)c32)c2ccccc21 9742877 UAVIBBMTUPFXMW-XMMPIXPASA-N 451.479 1.358 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)c1 10274055 LPXSZUKPVWQHQV-WUERFNLMSA-N 477.525 1.277 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 12414134 JKQQHSVDSOCHNW-XMQIJXBMSA-N 494.508 1.283 30 40 JDEB CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 22060523 UFQYEKPVHOQAHA-BDRTZENUSA-N 457.523 1.534 30 40 JDEB in-vitro C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2CC[C@@]1(O)C3 141487533 OQPOFZJZPYRNFF-ONDWJGSFSA-N 480.598 1.414 30 40 JDEB biogenic,in-vitro C=CCn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1[C@@H]1CCS(=O)(=O)C1 24509229 LIYZUXYQHNZQEX-GFCCVEGCSA-N 455.587 1.546 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2Cc2cccs2)CC1 21731763 CDIXWRMHHVBESA-UHFFFAOYSA-N 489.608 1.280 30 40 JDEB NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 27025837 FTILSXDGSBLGOM-ZVHZXABRSA-N 453.528 1.168 30 40 JDEB CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C)cc(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540374 XIHHPZAYTJWNPJ-QSUVIHHLSA-N 494.522 1.962 30 40 JDEB C=CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1[C@H]1CCS(=O)(=O)C1 21999647 KCTLEICUKXZNEH-ZDUSSCGKSA-N 471.568 1.553 30 40 JDEB C=CCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1 23111734 BTRNNYQYTZLJCZ-UHFFFAOYSA-N 451.570 1.768 30 40 JDEB Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccc(F)cc3)c2=O)s1 96400388 WMSLIPULLJDBIH-NTYCFPRQSA-N 455.536 1.770 30 40 JDEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCc1n[nH]c(N)c1C#N 9713577 NGQKKNHLNSXTSK-UHFFFAOYSA-N 460.560 1.799 30 40 JDEB Oc1cc(O)c(Br)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 13475939 GRIGZOFURNAVSC-RGVLZGJSSA-N 480.323 1.165 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@H](O)COc1ccccc1 9282534 ZSJPQPGQAQXMON-PZLKWIMZSA-N 452.446 1.448 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10274036 JVOPHGXSSLOAMQ-QGZVFWFLSA-N 463.498 1.267 30 40 JDEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851415 FVSVTUWFXXSAIE-HXUWFJFHSA-N 454.502 1.836 30 40 JDEB C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(O)c(C(=O)OC)c2)c1 58202407 IDYKUEDDPLEELX-UHFFFAOYSA-N 458.492 1.214 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1 32808656 GJQNRWSLKXZYTM-UHFFFAOYSA-N 474.564 1.245 30 40 JDEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1C 8980726 IXDDBJWBDFPQKV-LJQANCHMSA-N 457.483 1.922 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257434470 HHJTWTPUPVQKNA-PKRXCAIESA-N 461.640 1.748 30 40 JDEB C#CCOc1c(I)cc(I)cc1/C=N/n1nnnc1N 8443075 JYDUKRZSAKMLEG-GIDUJCDVSA-N 494.034 1.359 30 40 JDEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C1=CC=CN2CCS(=O)(=O)N=C12 8825403 KIVXJCBBUUYEAI-UHFFFAOYSA-N 477.568 1.374 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 101312233 UXIKFANXZDHNAW-CQXJFRPQSA-N 463.331 1.152 30 40 JDEB C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1 103270312 ROBAEYDFGCNVDQ-PTUXOGIPSA-N 450.539 1.616 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc1OC 12881398 BTZXOLDTESGUPG-RTZJGYNKSA-N 457.435 1.649 30 40 JDEB biogenic C[C@@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 23074802 AANHFGGLRXXWAX-KHESLQRKSA-N 493.611 1.753 30 40 JDEB O=C(c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1 2691800 CGAYGZXPNIVFBY-SJLPKXTDSA-N 474.564 1.367 30 40 JDEB aggregator COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1OC 22056442 DHPPJCIQWAFLTL-SFHVURJKSA-N 461.540 1.322 30 40 JDEB COc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O 102896956 ANTBJNTZJNUTCW-WOOAAIBNSA-N 458.423 1.740 30 40 JDEB C=CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 9442044 LTZHGDHPKBQHRK-UHFFFAOYSA-N 453.423 1.934 30 40 JDEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9699397 YVSYPHBEYQOXPZ-UHFFFAOYSA-N 481.538 1.908 30 40 JDEB C=CCn1c(/C(=N/OC)C(=O)O)cs/c1=N\N=c1/scc(/C(=N/OC)C(=O)O)n1CC=C 13658787 UZXZCPCTVOPLCZ-SVMUVQRNSA-N 480.528 1.071 30 40 JDEB C=C1[C@@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)[C@]1(C)C[C@H]1[C@]3(C)[C@H]2O[C@@]1(C)C1=CC(=O)OC(C)(C)[C@@]13O[C@@H]23 253389977 ZKFPZHCUDJBDJO-GAOKIUFGSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro COc1ccc(/C=C/C(=O)OCC(=O)Nc2sccc2C#N)cc1S(=O)(=O)N1CCOCC1 3297348 IWTULHZWPZTBDK-HWKANZROSA-N 491.547 1.844 30 40 JDEB COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9282407 AJYUEWOSWQBZGE-HDDDNDSPSA-N 482.472 1.457 30 40 JDEB C[C@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 23074804 AANHFGGLRXXWAX-CEGCDYRFSA-N 493.611 1.753 30 40 JDEB COC(=O)[C@H]1C(=O)/C(=C/NC[C@H](C)N/C=C2\C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C 100745687 ALRYJPRJFPKDTE-KWLRGWLJSA-N 490.553 1.037 30 40 JDEB C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccccc1O 9057684 MFNUMXBFBJVCSU-AFSAKMMISA-N 492.536 1.724 30 40 JDEB COc1cc(/C=N\Nc2nncn2/N=C/c2ccc(OCC(=O)O)c(OC)c2)ccc1OCC(=O)O 35188675 KLKCULVLMORRDT-IUUWICKGSA-N 498.452 1.550 30 40 JDEB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 14245030 MRMOJDBIRLVXSY-UHFFFAOYSA-N 465.535 1.854 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 100568578 UHHBSQIQMCEMON-QZTJIDSGSA-N 460.551 1.580 30 40 JDEB Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1[N+](=O)[O-] 102612433 ORHZHCUDDZHFDW-QUPCICMCSA-N 459.480 1.448 30 40 JDEB COc1c(OC(C)=O)ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)c1[N+](=O)[O-] 408720706 CQFHZXIDEKQVTC-YVNNLAQVSA-N 493.440 1.892 30 40 JDEB CCn1c(Cn2nnc(-c3ccccc3)n2)nn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S 12413656 UNELMHJXMXOYRZ-ZKQQVWQRSA-N 486.587 1.011 30 40 JDEB Cc1c(C#N)c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)n(Cc2ccco2)c1C 9595677 ADOCVFJVRLOWKU-UHFFFAOYSA-N 469.889 1.657 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10274038 JVOPHGXSSLOAMQ-KRWDZBQOSA-N 463.498 1.267 30 40 JDEB COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(OC)c(OC)c3)NC2)cc1OC 40387023 USYHRTXBKVVHPN-UHFFFAOYSA-N 450.517 1.376 30 40 JDEB N#Cc1c(CCCCCNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n[nH]c1N 9493835 ZNCCYROGFYQRLP-UHFFFAOYSA-N 463.520 1.618 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 12465973 IQBKXOYKIQLOBY-DEOSSOPVSA-N 499.545 1.292 30 40 JDEB CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 13206144 MTLFJYPNFUSUOJ-YBNTXHARSA-N 477.525 1.375 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@]12C(=O)N(C)c1ccccc12 102562374 QTOZEXZMHYHOKZ-ICDFRGRZSA-N 450.447 1.657 30 40 JDEB N#Cc1ccsc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 3279152 XZZGLHPUSOADOY-UHFFFAOYSA-N 463.537 1.755 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1 35392654 KBJRNKVVZALGQH-QFIPXVFZSA-N 496.589 1.999 30 40 JDEB CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@H]1C 585145791 BAERMROPSSGNMG-YQKKBLBQSA-N 453.564 1.649 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 32507531 FZLYPRCIRPZZMY-CCPSXUOJSA-N 471.576 1.990 30 40 JDEB C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@]23C)C1 85946246 MNLKJAWNYVVDPI-ANRWRUDBSA-N 466.615 1.909 30 40 JDEB Cn1cc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccc4c(c3)OCCO4)c2=O)cn1 96941095 JCLBITPRDCUPCQ-PTTLSZSOSA-N 450.520 1.522 30 40 JDEB N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3316890 MMNKHGRUKXHJLM-UHFFFAOYSA-N 457.508 1.694 30 40 JDEB Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1S(=O)(=O)N1CCOCC1 8879846 BNLZANBPGYDXML-UHFFFAOYSA-N 488.478 1.591 30 40 JDEB CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 4112098 YSZIORSFKIROOA-XMMPIXPASA-N 454.479 1.995 30 40 JDEB Cc1c(C#N)c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)n(C[C@H]2CCCO2)c1C 9257835 CVXYRAFQPSZLEE-JKSUJKDBSA-N 492.627 1.917 30 40 JDEB N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9490941 HRWQSPJIKMPNAE-UHFFFAOYSA-N 486.550 1.433 30 40 JDEB CCOC(=O)C1CCN(C(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 9860423 WLTQCVGMJFLDKJ-SJORKVTESA-N 451.570 1.591 30 40 JDEB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nnc1C1CC1 13127952 WZEUXZBMDDWKFW-UHFFFAOYSA-N 460.585 1.672 30 40 JDEB CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccc(F)cc2)CC1 33659683 JVNCIKBUOJAAOK-PLZCPHGYSA-N 468.579 1.767 30 40 JDEB COC(=O)c1c(OC)c(Cl)c2c(c1OC)C(=O)[C@]1(O2)C(OC)=CC(=O)[C@H](C(=O)OC)[C@H]1C 100646513 DBSCVAHNPJOQAM-XUDSXTTASA-N 468.842 1.996 30 40 JDEB NC(=S)N/N=C(/C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O 104292469 YVWYGUXNTNDZED-HYARGMPZSA-N 456.400 1.328 30 40 JDEB COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 13510160 OEBSEYZMZSBSPO-VSWHYLHOSA-N 478.509 1.708 30 40 JDEB C#CCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 18957649 KHAZSDAOUWLGMX-UHFFFAOYSA-N 456.549 1.128 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310118 VXGWGSAQWATYDS-CRVFQNIYSA-N 478.932 1.060 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccnc1 408944831 GWSCEVCSQJSUQW-VCWDSGFXSA-N 469.498 1.602 30 40 JDEB COc1ccc(OC[C@@H](O)Cn2c(N/N=C(\C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9329135 VOTSBGBCVSYZRX-JEWIKEISSA-N 478.509 1.708 30 40 JDEB biogenic Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 13102090 FSEQPZZCRNAGBV-UHFFFAOYSA-N 464.569 1.725 30 40 JDEB Cn1c(=O)n(C)c2cc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)ccc21 408720938 HFPOZJLSGWKBNM-YVNNLAQVSA-N 494.313 1.999 30 40 JDEB COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 6498657 JNVVLYWDBULAQT-WSPIIWQJSA-N 456.542 1.208 30 40 JDEB CC(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)Oc2ccccc21 9812380 LDYLIWDEIZNWKF-HXUWFJFHSA-N 454.508 1.205 30 40 JDEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2 8996843 XLNCDLQAZMSICS-HOGKFDNTSA-N 465.506 1.997 30 40 JDEB CC(C)(O)[C@H](O)C[C@](C)(O)C[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 253503902 ALVRQJPOARKKNU-ZVURKXQASA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro COc1c(I)cc(I)cc1/C=N/Nc1nn[nH]n1 6905776 QYZDAOHUFSJMDS-UUILKARUSA-N 470.012 1.864 30 40 JDEB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 13114438 LQSBYKIAQDOSOZ-QGZVFWFLSA-N 467.551 1.628 30 40 JDEB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 36316717 HVAZMCJCRDNOKQ-UHFFFAOYSA-N 457.556 1.624 30 40 JDEB COc1cc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O 102896954 ANTBJNTZJNUTCW-LFVOPCPISA-N 458.423 1.740 30 40 JDEB COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 6498658 JNVVLYWDBULAQT-PPULCXRISA-N 456.542 1.208 30 40 JDEB C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1 23254113 VCJBVLFWUBLTKA-LJQANCHMSA-N 479.647 1.272 30 40 JDEB CCOC(=O)CN[C@H](C(=O)N1CC[C@@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 43773452 ZXIBCJHYVWYIKI-CTNGQTDRSA-N 473.574 1.100 30 40 JDEB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1cccc(C#N)c1 12557929 NARPDPVUVXKITJ-INIZCTEOSA-N 486.550 1.829 30 40 JDEB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)ON2C(=O)CCC2=O)C(=O)[C@]31C 70697057 XELCOOXBCDQXNG-SAHAZLINSA-N 454.439 1.208 30 40 JDEB biogenic CC(=O)OCC(=O)[C@]1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118923585 XGMPVBXKDAHORN-UXRYPKSVSA-N 478.513 1.762 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 101315645 QHECOOWOUBYYIU-HXQHOIESSA-N 468.431 1.288 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315804 ZYURUEBATUPGOD-NMYYYKRWSA-N 453.325 1.696 30 40 JDEB CC(=O)N[C@H](CS)C(=O)O[C@@H]1c2c(O)cccc2C(=O)[C@@H]2[C@@H]3C(=O)C[C@H](C)C[C@H]3CC(=O)[C@@]12O 253406126 UEVODZMVIMZGHG-UIVVTADJSA-N 489.546 1.159 30 40 JDEB biogenic,in-vitro CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 32507346 JSEZGYVAIWHBKM-SQMCUVOGSA-N 457.549 1.947 30 40 JDEB O=C(CN1C(=O)[C@H]2CC/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@H]2C1=O)N1CCCC1 100796454 DHTABPYGJGXTPA-PYUWXTJOSA-N 458.431 1.678 30 40 JDEB C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100875577 HDRSEZJZYDBTPM-XDOYNYLZSA-N 461.521 1.750 30 40 JDEB C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)N(C(=O)C=C(C)C)C1 3838899 AYMNXGDXZMNDDJ-WMQCIHAUSA-N 480.569 1.101 30 40 JDEB biogenic,in-vitro N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCCN1CCOCC1 12421125 ZLPNEIKRSFTWBN-UHFFFAOYSA-N 461.544 1.368 30 40 JDEB C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 20649511 BJTCHWYGAKKJAU-OAHLLOKOSA-N 467.526 1.210 30 40 JDEB CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)OC)c(OC)c1 409374224 ZATGLBIPQXULFZ-REZTVBANSA-N 451.286 1.670 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1 9725960 JCSRTSDNBUCJIA-UHFFFAOYSA-N 479.562 1.808 30 40 JDEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCNC2=O)c1 21464298 LUDSGVKMWTVBBL-UHFFFAOYSA-N 473.507 1.785 30 40 JDEB C=CCN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)S(=O)(=O)c1ccc(Cl)cc1 23718763 OVKISBUPVVNLRN-UHFFFAOYSA-N 454.936 1.803 30 40 JDEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 8898362 HOKMCEBNGKYCFJ-UHFFFAOYSA-N 454.376 1.834 30 40 JDEB CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9423228 FDWWTQNDNPQMBC-SBOQUQFBSA-N 456.542 1.568 30 40 JDEB CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12 108519862 GHQFWLOSZZWTAP-MXTNKPTQSA-N 462.428 1.728 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccccc1)n2C[C@H](O)COc1ccccc1 13509632 ROSYVEXWZIQEIQ-DFHJZOCZSA-N 460.494 1.974 30 40 JDEB C=CCNC(=O)CN1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)CC1 22242727 OPIDWEZNKPSXBY-KRWDZBQOSA-N 453.465 1.213 30 40 JDEB O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1 409403734 AYQXTPLRDJVNTI-WZBLMQSHSA-N 488.338 1.828 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc12 11022850 OJIPASUBJWPUFU-KGLIPLIRSA-N 461.569 1.356 30 40 JDEB C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 26191661 BGSQWLOHONYAPP-HDICACEKSA-N 468.645 1.875 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\N[C@@H]3CCS(=O)(=O)C3)C(=O)C[C@@H]1C)C2=O 1547212356 SOHZAJGKUZTYKC-JRTWPYMVSA-N 483.926 1.510 30 40 JDEB COC(=O)[C@@H]1CC[C@@H](CC=O)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 71261317 DYWKOBKAKXHVRP-FHWLQOOXSA-N 491.541 1.928 30 40 JDEB C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@@H](C)[C@]3(O)C2=O 100069366 ZKFPZHCUDJBDJO-NWHZMHOESA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 1807686 UHHBSQIQMCEMON-ROUUACIJSA-N 460.551 1.580 30 40 JDEB C=CCOc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC 6600568 JXNKTSHMSRBEQR-JJIBRWJFSA-N 469.546 1.954 30 40 JDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccncc1 9007813 CPHIWQIJFGGEPQ-NHFXJNLRSA-N 472.567 1.705 30 40 JDEB NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 9127786 UIDKGFHAKFFZKI-UHFFFAOYSA-N 459.484 1.443 30 40 JDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 101317810 CVKAHMMUAXDJTK-DRYFDLRVSA-N 461.306 1.806 30 40 JDEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223185185 QITFXEMYRUMIOQ-NRFANRHFSA-N 461.559 1.959 30 40 JDEB O=C(O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409402201 DMYCCESWAKBRCO-KUDNYVPYSA-N 466.231 1.896 30 40 JDEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1[C@@H]1CCS(=O)(=O)C1 32777558 SWOSIPGOHQCOJY-CYBMUJFWSA-N 450.542 1.868 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 32507893 FMRMIHGVTUEVHO-JMODHWCFSA-N 497.595 1.927 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 1078018562 VCBNPTWPJQLHQN-KTWBGKDUSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 23908025 ZUSGGYONSOKKOX-UHFFFAOYSA-N 476.566 1.771 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1C 102534364 CPLOMOZNPIFHAC-WENBPLFZSA-N 457.483 1.765 30 40 JDEB COc1ccc(/C=N/N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)c(OC)c1 16215491 AKHXRJKUABVCLN-KBKYJPHKSA-N 479.489 1.615 30 40 JDEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(C#N)c1 23230834 IXEHMSJGBYESGG-UHFFFAOYSA-N 455.467 1.934 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 101315639 QHECOOWOUBYYIU-VJRAVMGKSA-N 468.431 1.288 30 40 JDEB COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2n1c(C[C@H](C(=O)O)[N+](C)(C)C)cnc1S 1772591854 RYRMRCIQKHGSKE-BCQZVRRWSA-O 452.509 1.442 30 40 JDEB O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1 6577105 CGAYGZXPNIVFBY-WMZOPIPTSA-N 474.564 1.367 30 40 JDEB aggregator C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 8944716 FMFCVXDRVXOOSE-IUODEOHRSA-N 484.538 1.320 30 40 JDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1 15634949 UWYXLAHRSDTMHC-KRWDZBQOSA-N 471.401 1.151 30 40 JDEB CCCCc1nc(N2CCN(C(=O)C(=O)NC[C@@H](C)O)CC2)c(C#N)c2c1COC(C)(C)C2 95472336 PVKDTGMLHKRVMP-MRXNPFEDSA-N 457.575 1.293 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccn1 408958846 XAUIRJRGGLPEOI-DERHHAASSA-N 469.498 1.602 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)c(OC)c1 8790255 KDTVAWRBRULBLS-BHNAJFRASA-N 469.446 1.745 30 40 JDEB biogenic N#Cc1ccc(OC[C@@H](O)CN2CCCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1 22919099 FLALNRLPEWMFFV-ZRZAMGCNSA-N 450.539 1.617 30 40 JDEB Cn1cc(/C=C2/C[C@H](c3ccccc3)C/C(=C\c3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O 585089945 DXXZFTUOHIPYRP-RJKXHAKTSA-N 474.517 1.095 30 40 JDEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9586865 VJHYNQQSXALGIG-UHFFFAOYSA-N 497.526 1.896 30 40 JDEB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9633893 ZNXNSROUMAFOON-QHCPKHFHSA-N 468.579 1.775 30 40 JDEB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 35354780 FFPMKYLLOBXOHI-CQSZACIVSA-N 487.607 1.541 30 40 JDEB COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC#N 59139572 ZXTUWOMBEOSUGI-UHFFFAOYSA-N 471.276 1.801 30 40 JDEB CCOC(=O)N1CCN(C(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 4057355 ORQIWOLUGMYEPN-JKSUJKDBSA-N 452.558 1.090 30 40 JDEB CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc21 12861227 FFWGMNJUMZXLPH-UHFFFAOYSA-N 467.551 1.618 30 40 JDEB COc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1[N+](=O)[O-] 8834657 MHANBCBILWSWAU-LEHARJQJSA-N 475.479 1.149 30 40 JDEB C=CCn1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 12795159 LFNROQDOPDCAEL-OAHLLOKOSA-N 486.641 1.788 30 40 JDEB CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1 59523032 OEWONRKEKICFKL-CJLVFECKSA-N 476.559 1.405 30 40 JDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)N1CCOCC1 409405966 PNJLJWUZBPCZLG-HZVDNRATSA-N 473.913 1.727 30 40 JDEB Cc1c(NS(=O)(=O)c2ccc(-n3cnc(C#N)n3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 14272053 XPJIAOOMEYTITD-UHFFFAOYSA-N 480.466 1.646 30 40 JDEB C=CCN1C(=O)/C(=C/c2cc(I)c(O)c([N+](=O)[O-])c2)C(=O)NC1=S 408902081 FJQKPXNEZOWACN-XBXARRHUSA-N 459.221 1.718 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O)cc1 408959083 YGDSMDFHMSWDLY-NBBJKDIKSA-N 484.509 1.913 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(C(=O)[C@@H]4CCCO4)CC3)nc12 12551120 ODXZQSFOPDKMIF-SFHVURJKSA-N 454.556 1.647 30 40 JDEB C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 16044671 AXGDRYDWGBNERN-DEOSSOPVSA-N 481.578 1.765 30 40 JDEB COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102735907 QQHMAGCMWOMHHV-JBCNATCCSA-N 454.527 1.799 30 40 JDEB N#Cc1c(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n[nH]c1N 9378323 XYPSXXRIHBUQHV-UHFFFAOYSA-N 470.599 1.892 30 40 JDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 16557412 RXARVRYKXOSYSS-UHFFFAOYSA-N 482.518 1.191 30 40 JDEB CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12 33903954 GHQFWLOSZZWTAP-JJDSTIRJSA-N 462.428 1.728 30 40 JDEB COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1 409018150 XUCRQLOORUQDMM-DHRITJCHSA-N 474.493 1.145 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCCC3)C2=O)CC1 9721373 ZTOBBKUQXJNWNT-UHFFFAOYSA-N 458.540 1.101 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 12414130 JVOPHGXSSLOAMQ-BIXBROTJSA-N 463.498 1.267 30 40 JDEB C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 67913661 CWDBCXIAEGDANA-GVUCDEFPSA-N 484.630 1.271 30 40 JDEB biogenic,in-vitro CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccncc1 9007812 CPHIWQIJFGGEPQ-YDJIHCHBSA-N 472.567 1.705 30 40 JDEB O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 16483304 BPNUSBLIMCPNHT-UHFFFAOYSA-N 471.587 1.488 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccncc1 408957911 UNCZYEXYUDMNSN-XZEUNIQLSA-N 469.498 1.602 30 40 JDEB CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 3624830 AUSJFHHQBHKPTJ-ILBGXUMGSA-N 467.474 1.392 30 40 JDEB COC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC 101034037 RVDUUVRRIXEPGN-QZTJIDSGSA-N 486.520 1.497 30 40 JDEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCCO)CC3)nc(-c3ccccc3)c2CO1 20650195 BKTAHYHPTHBEGB-UHFFFAOYSA-N 463.538 1.229 30 40 JDEB C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 36390184 ZSFOYFIEAUHINE-OOYIDZMOSA-N 463.483 1.450 30 40 JDEB O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Br 409210739 GPMBUODHVLUVRH-NDENLUEZSA-N 493.322 1.662 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1 12858140 LPTGBJMDYUNVBZ-HNNXBMFYSA-N 464.544 1.540 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 13112530 FTXWINPPJUTOQH-UHFFFAOYSA-N 482.484 1.746 30 40 JDEB CC(=O)OC[C@@H]1O[C@@H](n2cc(C#N)c3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5086444 HRZWUKJKBZSDGA-XZBIERFOSA-N 471.253 1.934 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3Cl)CC2)cc1 32772494 VZAFVEMADQNSCW-LJQANCHMSA-N 475.958 1.844 30 40 JDEB C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@H]1CCS(=O)(=O)C1 9884149 MFCWPYFRZUMTSQ-AWEZNQCLSA-N 463.585 1.905 30 40 JDEB COc1cc(/C=C2/Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)cc(OC)c1OC 12889991 SGQQUYRWRQAOJN-AJUSDVRASA-N 499.472 1.754 30 40 JDEB biogenic N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)cc1 13128412 GDCPVWYRHJVXPT-UHFFFAOYSA-N 452.536 1.827 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 71404303 VCBNPTWPJQLHQN-BBBWETDJSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@@H]1C 585145790 BAERMROPSSGNMG-MIAVSRLPSA-N 453.564 1.649 30 40 JDEB C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 9367499 SGXPMXATNYQOTL-UHFFFAOYSA-N 452.510 1.562 30 40 JDEB Cn1c(N)c(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(=O)n(C)c1=O 3303141 CVKWZVZGXCRFBL-UHFFFAOYSA-N 450.476 1.729 30 40 JDEB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1cccc(C#N)c1 12557928 NARPDPVUVXKITJ-MRXNPFEDSA-N 486.550 1.829 30 40 JDEB CCCN(C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)[C@@H]1CCS(=O)(=O)C1 23146527 JVGYRPYAEPAWBC-MRXNPFEDSA-N 461.544 1.354 30 40 JDEB CN(CC(=O)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1)S(=O)(=O)c1cccnc1 89335428 ORELVPWTRIZLJX-LJQANCHMSA-N 492.399 1.874 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)c1 8791249 PFFHOOZDXSMZIP-ZATYUONESA-N 469.446 1.745 30 40 JDEB biogenic CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 23103862 PFEYVGXFRXNUPX-UHFFFAOYSA-N 485.566 1.808 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102889296 KUQFWEGXMVLYJI-GHNGSUTGSA-N 457.395 1.934 30 40 JDEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)cc(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5536954 ZEHHTKORCZQSBE-XIYVOTBMSA-N 494.522 1.962 30 40 JDEB CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O 8951680 DNXQGQUFTAMZHH-UCMJAKSHSA-N 461.543 1.584 30 40 JDEB NNC(=S)N/N=C(/C(=O)Nc1cc(Cl)ccc1Cl)[C@@H]1C(=O)Nc2ccccc2[S@]1=O 16957772 UMJMVZCEQUOLQV-OPELMNAGSA-N 485.378 1.754 30 40 JDEB COc1ccc([C@H](C#N)N2CCN(C(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 49574686 JDZULZNYAVUMQZ-FQEVSTJZSA-N 477.477 1.999 30 40 JDEB CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 13626557 WICQUDHTAFLENR-UHFFFAOYSA-N 455.559 1.435 30 40 JDEB CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@H]1C 585145789 BAERMROPSSGNMG-CXJKZVAISA-N 453.564 1.649 30 40 JDEB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 9253988 FCMTVUDLAFKADV-UHFFFAOYSA-N 459.462 1.727 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 23882084 DCTJABBMKWGDJC-DEOSSOPVSA-N 479.562 1.606 30 40 JDEB CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1 3212666 WJOYTEOPPOPLRU-UHFFFAOYSA-O 465.511 1.980 30 40 JDEB Cc1ccc(/C(=N\C(=S)N[C@@H]2CCS(=O)(=O)C2)NCS(=O)(=O)c2ccccc2)cc1 6039270 VIIGSMNYWQYNOT-QGZVFWFLSA-N 465.622 1.824 30 40 JDEB N#Cc1ccc(OC[C@@H](O)CN2CCCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 35288740 FLALNRLPEWMFFV-GOTSBHOMSA-N 450.539 1.617 30 40 JDEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O 8694771 TXTCOQKRDYICES-LPYMAVHISA-N 457.491 1.226 30 40 JDEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)o1 16735233 AVGCKLIJAQWSSU-NRFANRHFSA-N 469.494 1.363 30 40 JDEB O=[N+]([O-])c1ccc(CS(=O)(=O)/N=C(\O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1 40129913 GFQDPPIWOWVIKA-UHFFFAOYSA-N 468.513 1.877 30 40 JDEB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2sccc2C#N)CC1 8824136 KYYYHXWHYIRPMH-UHFFFAOYSA-N 491.547 1.989 30 40 JDEB CC(C)Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 13609983 XRLBBFANTMZGLB-UHFFFAOYSA-N 455.603 1.984 30 40 JDEB CCOC(=O)N(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 4964179 ZOLXZUXKISWHNT-UHFFFAOYSA-N 475.413 1.971 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1 12900035 UCXHBGPIGLEFQX-JOCHJYFZSA-N 467.595 1.255 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 102869051 RFMCWWPEFDJWBQ-BOAGOGTPSA-N 499.545 1.136 30 40 JDEB CC(=N/NC(=S)NCCN1CCCCC1)/C(C)=N\NC(=S)NCCN1CCCCC1 104201286 RFZXOOKXYRDPOR-BOYKQRMESA-N 454.714 1.638 30 40 JDEB O=[N+]([O-])c1cc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)c(O)c([N+](=O)[O-])c1 408718340 LHWYPJNTZGXRPK-YDZHTSKRSA-N 495.456 1.710 30 40 JDEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1CCS(=O)(=O)C1 12748267 AWPGMWHYPHYVIX-DZGCQCFKSA-N 464.569 1.892 30 40 JDEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 13683801 HPVALBPFJLASCI-FQEVSTJZSA-N 451.479 1.779 30 40 JDEB COc1cccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)c1 102751991 AEPLDWMRARSHPZ-JBCNATCCSA-N 452.511 1.856 30 40 JDEB CN(C)c1nc(N/N=C/c2ccc(I)cc2)nc(N2CCOCC2)n1 8663683 NMCLCQODCUEVGA-WOJGMQOQSA-N 453.288 1.825 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 32507530 FZLYPRCIRPZZMY-SJBDXFSSSA-N 471.576 1.990 30 40 JDEB C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 67913658 CWDBCXIAEGDANA-XQNJQUINSA-N 484.630 1.271 30 40 JDEB biogenic,in-vitro C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 12936660 YUGRPPCBJYLNCL-QHCPKHFHSA-N 497.533 1.018 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)cc1OC 12886534 HMDKXOPIHITFPB-NEHBBNHLSA-N 469.446 1.745 30 40 JDEB biogenic CCOC(=O)C1CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 20618016 KWQNYGVIVYDOCL-IRXDYDNUSA-N 451.570 1.591 30 40 JDEB NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 23234587 SKKKORIHNQTGBV-UHFFFAOYSA-N 456.505 1.661 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 101308717 KFZBJBGWVHAPFF-NMYYYKRWSA-N 453.325 1.696 30 40 JDEB C=CCn1c(=O)/c(=C\c2cccc(Br)c2)s/c1=C(\C#N)C(=O)NCCCOCC 35224802 OQMOUARAVJQGFI-RDRLOQENSA-N 476.396 1.904 30 40 JDEB CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccc(F)cc2)CC1 97993606 MTNVZUNQGOHGQO-XONZCVNRSA-N 462.550 1.705 30 40 JDEB C#CCOCCOCCOCCOCCC(=O)NCCCC(=O)Nc1ccc(C#CC#N)cc1 952959773 RDAQOUAJNYKTCK-UHFFFAOYSA-N 469.538 1.486 30 40 JDEB CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 100769926 BXFOFFBJRFZBQZ-ISPCEWEMSA-N 466.527 1.693 30 40 JDEB biogenic N#Cc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2Br)c1 9713692 BRBWIROIECVDCJ-UHFFFAOYSA-N 452.286 1.781 30 40 JDEB Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 8973258 PCAFSROOGQQYQQ-PZLKWIMZSA-N 464.482 1.323 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 9728940 ZTRNEHCYDPHCDZ-SFHVURJKSA-N 458.565 1.757 30 40 JDEB C=CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])CC1 57303803 CPPQFMNYXBXKSL-UHFFFAOYSA-N 479.603 1.876 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1 102868562 HKRONLNGAMUMMI-WOOAAIBNSA-N 460.508 1.711 30 40 JDEB COc1c(I)cc(I)cc1/C=N/Nc1nncn1N 6905780 OXNXPVJYMAXLTR-LNKIKWGQSA-N 484.039 1.656 30 40 JDEB COC(=O)c1c(OC)c(Cl)c2c(c1OC)C(=O)[C@]1(O2)C(OC)=CC(=O)[C@@H](C(=O)OC)[C@H]1C 100646510 DBSCVAHNPJOQAM-KJLUZHGOSA-N 468.842 1.996 30 40 JDEB CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)c1 4147682 DQJGFWALIAGFGP-UWHLTILDSA-N 476.497 1.932 30 40 JDEB biogenic,in-vitro C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2 35421746 FQKOJPSVIVGJJG-KRWDZBQOSA-N 470.551 1.513 30 40 JDEB C=C1[C@@]2(C)OC(=O)[C@@]34O[C@H]2C2=C(CO)[C@]5(CC[C@]2(C)[C@@]13C(=O)O[C@@H]4C)[C@H](O)CC(=O)OC5(C)C 1772591628 IVSSZFUROIPDFK-JVQXZMIWSA-N 474.506 1.103 30 40 JDEB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccc(C#N)cc2)CC1 22810684 BTIJFHPPNFEDRU-FQEVSTJZSA-N 497.621 1.724 30 40 JDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(N2CCCS2(=O)=O)cc1 35349160 CETQUNWLZBIDFE-UHFFFAOYSA-N 462.553 1.949 30 40 JDEB N#Cc1c(CCCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)n[nH]c1N 9224126 SGWJNRLMGKBYIC-UHFFFAOYSA-N 464.551 1.973 30 40 JDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23020296 YCYYNEQQLZKWOQ-UHFFFAOYSA-N 453.572 1.760 30 40 JDEB CCN(CC)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32503000 DMTWFIFYVHCQGH-HCKAZOGZSA-N 455.558 1.235 30 40 JDEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102749016 PMNXQTBMQQDHHQ-YDJIHCHBSA-N 451.479 1.622 30 40 JDEB Cc1c(N/C(=N\O)P(=O)(N2CCOCC2)N2CCOCC2)c(=O)n(-c2ccccc2)n1C 2086848 PVOOWIRGEAHBAN-UHFFFAOYSA-N 464.463 1.499 30 40 JDEB C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O 13095869 QSNYWJTVXVZPNJ-CQSZACIVSA-N 465.553 1.408 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 101312230 UXIKFANXZDHNAW-CGDQWCRFSA-N 463.331 1.152 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317505 RPCJOQZFFNOWED-OEUUXRTASA-N 490.559 1.968 30 40 JDEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)NC1=S 408902526 JBAWSQHEFOFMBM-IZZDOVSWSA-N 469.313 1.822 30 40 JDEB CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc21 100260650 UAQFZGUDAVRHGD-CLCOLTQESA-N 486.510 1.273 30 40 JDEB COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1OC 6924691 NTMUUSKZKTZLQW-HYARGMPZSA-N 459.507 1.017 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12 2639675 COJQHCAZKOCUPV-UHFFFAOYSA-N 498.590 1.329 30 40 JDEB N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 3232756 CMEKFNOKRAQFCO-JXMROGBWSA-N 455.492 1.774 30 40 JDEB Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10386298 PQBBPSUHHQLNIC-WUJFOHIQSA-N 497.468 1.129 30 40 JDEB NC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409349781 UTTURAWRVYBTAZ-UHFFFAOYSA-N 462.216 1.519 30 40 JDEB COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 9493158 OLUNRPMEZBXRCI-UHFFFAOYSA-N 462.440 1.325 30 40 JDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CCOc3ccc(OC)cc3)CC2)cc1 12992388 FQAMXHKUFURVHO-UHFFFAOYSA-N 457.552 1.444 30 40 JDEB CC1(C)CC(=O)C(/C(=N/NC(=S)NN)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)C1 102986343 TYNYJAVJISHGBY-UCQKPKSFSA-N 477.528 1.411 30 40 JDEB O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccc(O)cc1O 16431508 HHJLNKWWBAOLAS-PGGKNCGUSA-N 451.435 1.009 30 40 JDEB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 23408579 VGWBFPFNBUYYCO-QHCPKHFHSA-N 497.533 1.018 30 40 JDEB COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 32508429 GQCHTDUVKXVXCP-RSFRFDCHSA-N 455.558 1.821 30 40 JDEB N/C(=N\OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 58004818 XXYHOQCZYUSEHD-UHFFFAOYSA-N 453.543 1.631 30 40 JDEB C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 195528672 ZSFOYFIEAUHINE-ISBRNDMJSA-N 463.483 1.450 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(-c2cccc(F)c2)c1C 22786408 KQTQVCSCTYTKAO-FQEVSTJZSA-N 473.574 1.848 30 40 JDEB CN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 24147128 AUNNJFVWAWBFDS-VWLOTQADSA-N 465.481 1.867 30 40 JDEB O=C(/N=C1\NCCS1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9613531 AKPHQSDUGZUZEZ-UHFFFAOYSA-N 483.572 1.051 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1 10274054 HTXXSXLCDNJKLG-NPSPNJCMSA-N 477.525 1.277 30 40 JDEB C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cc3c(c1C2=O)[C@H]1C[C@@H](N(C)C)[C@H](O)[C@]3(C)O1 85593247 JZGRDBGLULKCDD-HFJLKIIDSA-N 455.463 1.152 30 40 JDEB biogenic COC(=O)C1=C(N)n2c(s/c(=C\c3cccc(OC)c3)c2=O)=C(C#N)[C@H]1c1cccc(OC)c1 2371963 DGJJVPDAUMSKCZ-DEWISIQVSA-N 475.526 1.528 30 40 JDEB O=C1C(=O)N(Cc2ccccc2)[C@@]23C1=C(c1ccc(F)cc1)O[C@]2(O)c1ccccc1C3(O)O 3624882 XINAIGCVRKMTTL-AOYPEHQESA-N 459.429 1.914 30 40 JDEB C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O 13095870 QSNYWJTVXVZPNJ-AWEZNQCLSA-N 465.553 1.408 30 40 JDEB Cc1cc(C)nc(N/C(=N\C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]cn2)n1 14729869 JUNQJEQQZBJFMN-HNNXBMFYSA-N 460.498 1.628 30 40 JDEB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 23408582 VGWBFPFNBUYYCO-HSZRJFAPSA-N 497.533 1.018 30 40 JDEB CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)NCCN 38337298 YIQGURXEEICMRF-WEYGHZABSA-N 499.612 1.005 30 40 JDEB COc1cc(S(=O)(=O)O)ccc1/N=N\C(=N\Nc1ccc(S(=O)(=O)O)cc1OC)C(N)=O 104226485 ZIDJEHPMQGWOSC-ALCYHSHISA-N 487.472 1.192 30 40 JDEB Cc1cn(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O 118927785 LFVRBRWYLPREJZ-MOAAPXTLSA-N 468.550 1.856 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 10274044 JKQQHSVDSOCHNW-QGZVFWFLSA-N 494.508 1.283 30 40 JDEB CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)C2=O 13986930 GSSBZLQAKWOAGW-UHFFFAOYSA-N 473.555 1.491 30 40 JDEB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O 34879001 CVLDOVADPVIDOW-QFIPXVFZSA-N 469.523 1.563 30 40 JDEB C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(N)(=O)=O)ccc21 100874700 WKFQTFYHASDWFZ-LNVKXUELSA-N 470.532 1.931 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2C1=O 9702156 FJGGTJYVMRNSGZ-AWEZNQCLSA-N 485.518 1.903 30 40 JDEB CCOCCC/N=C(/NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1)NCc1ccc(OC)cc1 58366348 CWSPWDDJDUGDNB-OALUTQOASA-N 470.636 1.596 30 40 JDEB Cc1nnc(/N=C(\O)CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)s1 17144250 ZDIGGAZYMBMMSW-UHFFFAOYSA-N 492.565 1.882 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 10453240 JEIZMXCJHORJMW-UHFFFAOYSA-N 453.524 1.201 30 40 JDEB CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC#N)c2ccccc21 12390664 QWGYXJVSHFQJDJ-RGEXLXHISA-N 451.508 1.706 30 40 JDEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 59488654 MBWHYPVCOLVHJG-LPYMAVHISA-N 461.500 1.935 30 40 JDEB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C#N)c4)c(=O)c3s2)C1 67226352 QNOBGHXOZHUBSY-HNNXBMFYSA-N 465.539 1.716 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1OC 102691398 GGJDVPMZSQEAGU-MRJHHRETSA-N 453.495 1.853 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1C 102928326 QTXUPGAUWICEAY-OBVHCKHUSA-N 482.537 1.957 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)c2ccc(S(=O)(=O)N(C)C)o2)nc1 62581268 RUVXRTKLUZJQRI-AWEZNQCLSA-N 454.530 1.445 30 40 JDEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1 102895462 ZOCYQXKFKRRVGY-ICDFRGRZSA-N 451.479 1.473 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 9360624 NYLCUWNZPUIIFE-XMMPIXPASA-N 499.545 1.292 30 40 JDEB N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12781445 HPFGMXHVKUPAQM-UHFFFAOYSA-N 474.520 1.547 30 40 JDEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1OC 59523022 BUFFBYDHCDCADF-PXLXIMEGSA-N 493.542 1.357 30 40 JDEB Cc1ccc(S(=O)(=O)N=C2NCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CN2)cc1[N+](=O)[O-] 100040327 BSEMEBDKEBKNNN-UHFFFAOYSA-N 465.404 1.379 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccco1 408959402 ZNBYOVFDVDRMJZ-MEEJOMPNSA-N 458.471 1.800 30 40 JDEB C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9489365 BPPZWYFLBVORAZ-QGZVFWFLSA-N 457.483 1.670 30 40 JDEB N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)cc1 14249890 UHIBXRSJVPLILP-SANMLTNESA-N 457.534 1.986 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C\c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 36370518 JKQQHSVDSOCHNW-LDJYGULRSA-N 494.508 1.283 30 40 JDEB CC(=O)OC[C@H]1O[C@@H](n2cc(C#N)c3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5086443 HRZWUKJKBZSDGA-MBMVNNNZSA-N 471.253 1.934 30 40 JDEB COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 32634467 GISIKHAXFNYUDL-DVHWGFDPSA-N 455.558 1.821 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@H]2NC(=O)N(c3ccc(F)cc3)C2=O)CC1 36395425 AVPCVDNDSDQLHD-GOSISDBHSA-N 485.497 1.045 30 40 JDEB C=CCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952552 VJIWNDIEGCLDMX-UHFFFAOYSA-N 459.348 1.694 30 40 JDEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1 102553316 UPIWUONHDMTUHS-WOOAAIBNSA-N 470.434 1.812 30 40 JDEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 21914284 YYBFCSVSLIEZJF-UHFFFAOYSA-N 454.512 1.461 30 40 JDEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)N1CCOCC1 409405172 MVKBHQULVOCTFT-HZVDNRATSA-N 488.338 1.828 30 40 JDEB C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 8944686 FMFCVXDRVXOOSE-WFASDCNBSA-N 484.538 1.320 30 40 JDEB COC1=C(NCc2ccc3c(c2)OCO3)C(=O)C(OC)=C(NCc2ccc3c(c2)OCO3)C1=O 1703246 PMMVIGGOOCFBTO-UHFFFAOYSA-N 466.446 1.891 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1=O 25522123 MXEAZHFVSQHPHB-SFHVURJKSA-N 468.510 1.069 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257434469 HHJTWTPUPVQKNA-OIHGDDSCSA-N 461.640 1.748 30 40 JDEB CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O 37246202 LPVHBCBYCLTQLX-LLINQDLYSA-N 477.535 1.892 30 40 JDEB COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 101273069 JNVVLYWDBULAQT-STPRXIQQSA-N 456.542 1.208 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 5438513 KULCJVFSPSLTIN-XAMWDVODSA-N 453.480 1.533 30 40 JDEB biogenic,in-vitro O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccc(O)c(O)c1 16431493 JWSGFFIPUVOZNN-OPVMPGTRSA-N 451.435 1.009 30 40 JDEB O=[N+]([O-])c1ccc(-n2cccc2/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 33396230 FCZKORPDDILNHB-KQWNVCNZSA-N 479.501 1.690 30 40 JDEB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)Nc3cccc(C#N)c3)CC2)cc1 4195389 HEBZWYLPLRFYEB-UHFFFAOYSA-N 498.561 1.662 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3O)n2Cc2ccc(Cl)cc2)n(C)c1=O 9313076 UGZMJLGPZGXCJC-AUEPDCJTSA-N 454.874 1.993 30 40 JDEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1 409364103 VSNFFZLVFCXSCE-UHFFFAOYSA-N 478.505 1.959 30 40 JDEB N#CC1(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)CCCC1 9604375 XPUVWEHZBSKNGN-GOSISDBHSA-N 491.614 1.663 30 40 JDEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 13568859 ANKSYDQYGLONKM-UHFFFAOYSA-N 459.524 1.884 30 40 JDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1 24192979 AYYNUJKJKWOVPU-AREMUKBSSA-N 477.517 1.736 30 40 JDEB COCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C 96306665 MYZGDMNAEAFMGC-KEBDBYFISA-N 465.308 1.297 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12 104187271 XYDKBCJHVLMYMJ-WJVPLUTHSA-N 480.510 1.387 30 40 JDEB COCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)Nc1ccc(Br)cc12 2090657 WQRVTIXIHKHZQV-LJQANCHMSA-N 451.273 1.892 30 40 JDEB biogenic N#Cc1ccsc1NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 8945754 HGVPTYGMGMXVMQ-AWEZNQCLSA-N 458.521 1.963 30 40 JDEB Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 8973257 PCAFSROOGQQYQQ-JKHIYUEESA-N 464.482 1.323 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 72399879 HHJTWTPUPVQKNA-RAHJCILGSA-N 461.640 1.748 30 40 JDEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1=O 9911216 YWBIOWNCLKUAFF-UHFFFAOYSA-N 473.555 1.413 30 40 JDEB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1(C#N)CCCCC1 10933356 ZGILMCZFOUUBKZ-OAHLLOKOSA-N 467.519 1.735 30 40 JDEB C=CCn1c(C)cc(C(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C 9593619 SVJKPXJJPCPPBU-UHFFFAOYSA-N 459.528 1.368 30 40 JDEB CC(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)Oc2ccccc21 23557812 LDYLIWDEIZNWKF-FQEVSTJZSA-N 454.508 1.205 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)CC1 12676080 WFFRCUIDDFUGSQ-UHFFFAOYSA-N 455.540 1.312 30 40 JDEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@]12C(=O)N(C)c1ccccc12 20442026 ZLYKZRUKWAWILB-RUZDIDTESA-N 463.490 1.728 30 40 JDEB C=CCn1c(O)c([C@@H]2c3cccc(OC)c3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 16971906 MDHJKGIFBPZCTM-ZDUSSCGKSA-N 452.423 1.171 30 40 JDEB CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O 216566469 DNTVXDZWVOVLOD-GDNBJRDFSA-N 465.432 1.962 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C 102860654 WDRQMZZNDBTTGJ-ASBZNUFUSA-N 468.510 1.567 30 40 JDEB COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CCCC3)cc1 5956124 UNYDCIUYILQIRL-SSXICUSMSA-N 458.536 1.616 30 40 JDEB COc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32508388 ABLPKJSQBWHWBU-BEDPTPRDSA-N 469.585 1.817 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314415 FNBFLTDXLVCTRN-NMYYYKRWSA-N 453.325 1.696 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(OC)c1 102738933 BXPYZOPSXFFFCA-MRJHHRETSA-N 453.495 1.853 30 40 JDEB CC(O)=C1C=CC(=NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1 137485768 KAXXSSBUMPGRKL-SFHVURJKSA-N 457.551 1.735 30 40 JDEB N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9636248 NRHAOMNFWFQBAM-UHFFFAOYSA-N 486.550 1.433 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 107234745 WKQFTLXXLXIFEN-KWJLSGNOSA-N 482.928 1.973 30 40 JDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35310462 INRYSMPTQWQAMN-KRWDZBQOSA-N 462.572 1.495 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1 102862324 LTLZMIJIXFKWNL-JBCNATCCSA-N 486.546 1.776 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccco1 408959401 ZNBYOVFDVDRMJZ-IHSVQVTCSA-N 458.471 1.800 30 40 JDEB CC1=N[N+](c2ccc(S(=O)(=O)O)cc2C)C(=O)C1=NNc1cc(S(=O)(=O)O)ccc1C(=O)O 409415832 GMTSANMIJJWICT-UHFFFAOYSA-N 496.479 1.342 30 40 JDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1 8926023 QCEUTKNARCBTSG-KWJLSGNOSA-N 494.508 1.326 30 40 JDEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 9427798 PGOHATIVOGTPOK-UHFFFAOYSA-N 458.456 1.485 30 40 JDEB CN(CC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1 40150660 VQKXCKBNHVLDDZ-UHFFFAOYSA-N 476.580 1.992 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc12 3291091 WKWYXHOVQMZOJU-UHFFFAOYSA-N 478.534 1.900 30 40 JDEB CC(C)OC[C@@H](O)Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 8996127 GDLAONRFGAEGDX-ADRZFPIXSA-N 495.334 1.123 30 40 JDEB C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c2cc1Cl 9134805 CDSLBVCECKSKNB-HZPDHXFCSA-N 455.916 1.526 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 32507883 TWHAGJDXNDYXSR-TYOZFTEKSA-N 483.568 1.537 30 40 JDEB CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)CC(=O)N[C@H]1CCS(=O)(=O)C1 12632006 RMCIQECYKSOXBV-KBPBESRZSA-N 452.602 1.308 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32634310 NJZITOYEPKULLJ-DTGMCDEASA-N 453.325 1.696 30 40 JDEB C=CCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1ncn(CC(=O)OCC)c1C(=O)OCC 8695035 WYJDDTSLIIXCRQ-UICJJRBLSA-N 452.489 1.304 30 40 JDEB COc1ccc(-c2nnn(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n2)cc1OC 25665761 ZWOGKMUCWTYPHA-UHFFFAOYSA-N 469.527 1.193 30 40 JDEB CCCN1C(=O)/C(=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21 409222347 CNIASRONNZKZRW-NLRVBDNBSA-N 452.519 1.118 30 40 JDEB COC(=O)[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 8789539 FWGVCVCJDQRSGJ-RJUACSQJSA-N 460.523 1.528 30 40 JDEB biogenic CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O 254504533 UKAGMNQCUJXWDW-IIDPUWFRSA-N 483.606 1.746 30 40 JDEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OC)cc1 2271423 KEHKNMMCHXKGDW-DMMSUNFISA-N 489.553 1.918 30 40 JDEB Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=O)c(C#N)c1C 19355010 SUOBEVJXVCOPMO-UHFFFAOYSA-N 469.567 1.144 30 40 JDEB C=CCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S 20064730 ROLOMBHZUVBHAI-PEZBUJJGSA-N 457.581 1.196 30 40 JDEB N#CCn1c(CN2CCN(CC(=O)N3CCOCC3)CC2)nc2scc(-c3ccccc3)c2c1=O 22793267 BXYZHVQSMHLUGB-UHFFFAOYSA-N 492.605 1.625 30 40 JDEB CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(CCN)[C@@H](C)C(N)=O 642881691 WWNLGUBVAKKESL-HSQYWUDLSA-N 499.612 1.086 30 40 JDEB in-vitro C=CCn1c(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)nc2cc3c(cc2c1=O)OCCO3 28558744 KKAGJJMQHCZKGY-UHFFFAOYSA-N 495.496 1.266 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ncn(-c3ccccc3)n2)CC1 22239702 SLMYGMDMEYKZMZ-UHFFFAOYSA-N 468.564 1.764 30 40 JDEB COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)nn1 408534131 LLAZIFDALPTFIP-LLVKDONJSA-N 465.207 1.691 30 40 JDEB CCOc1ccccc1NC(=O)C(=O)[C@H](/C(=N/N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O 17216171 ZNRYJDLKGZESAJ-BDTAHIOXSA-N 496.436 1.421 30 40 JDEB C=CCN(CC=C)C(=O)Cn1c(=O)/c(=C/c2cc(OC)cc(OC)c2)s/c1=C\C(=O)OCC 21548590 ONUIDBFWTPJXGY-MABATKNDSA-N 472.563 1.300 30 40 JDEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 32639601 QWMVWXBXUYLNMU-UWLOGMJLSA-N 466.322 1.539 30 40 JDEB C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)C(=O)O)C(=O)O 98002547 GBZFTERUJLZSFJ-QWWZWVQMSA-N 482.227 1.342 30 40 JDEB O=C(CN1C(=O)[C@@H]2CC/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@H]2C1=O)N1CCCC1 100796453 DHTABPYGJGXTPA-PEDJGKMFSA-N 458.431 1.678 30 40 JDEB C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 217376433 YQJUXTGBQNAGHT-ASHZAFPQSA-N 490.560 1.770 30 40 JDEB Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)n(C[C@@H]2CCCO2)c1C 9257831 CVXYRAFQPSZLEE-CVEARBPZSA-N 492.627 1.917 30 40 JDEB CCOCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccn2)c(=O)n1-c1ccc(C)cc1C 9540197 TXMNZCRYGKIEPQ-PRLKRHOPSA-N 462.575 1.957 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1 13120999 MGUWZZOFOCKPJE-UHFFFAOYSA-N 489.642 1.016 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1O 408957447 SZHZSYMBUKCQCK-HNSFORISSA-N 484.509 1.913 30 40 JDEB CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9423231 FDWWTQNDNPQMBC-HCKAZOGZSA-N 456.542 1.568 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 35421590 SMCMSSBWKXAOTN-UHFFFAOYSA-N 467.551 1.395 30 40 JDEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1 409353070 GGEPKRWJSPPLRQ-UHFFFAOYSA-N 451.483 1.288 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)n(C[C@H]2CCCO2)c1C 23258116 RWMJCTVJBHOFCE-OAQYLSRUSA-N 470.618 1.724 30 40 JDEB C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 24712396 WLLHQEAIYDLAQY-CYBMUJFWSA-N 458.587 1.185 30 40 JDEB Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 9296508 IXDISRVXXCZRGY-UDWIEESQSA-N 464.324 1.459 30 40 JDEB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] 9963675 PBPKBAGEQRBPQJ-UHFFFAOYSA-N 470.529 1.481 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 8757241 USYONJFLDPBWHX-QHCPKHFHSA-N 483.550 1.994 30 40 JDEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc3C2=O)c1 8790253 ZJVCVVBWTWNGIY-NAGKPISUSA-N 484.461 1.534 30 40 JDEB biogenic Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 14021397 IVFONZDCUDBHOR-LBPRGKRZSA-N 469.545 1.068 30 40 JDEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 32579276 FCOXXDHQIMONOP-MRXNPFEDSA-N 459.572 1.844 30 40 JDEB CCOc1ccccc1NC(=O)C(=O)[C@@H](/C(=N\N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O 17216166 ZNRYJDLKGZESAJ-LBBJGNCOSA-N 496.436 1.421 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311897 RXKQRFRAPMTFET-JZROHQOYSA-N 453.325 1.696 30 40 JDEB CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccccc2C(F)(F)F)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 245226233 LNQSYYQUSLSJQZ-LHUKNYEISA-N 462.428 1.728 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1 12569175 VTSHATUYEZFNQG-UHFFFAOYSA-N 461.569 1.249 30 40 JDEB COc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1NC(C)=O 25572358 DADWEKPFUOBCCN-UHFFFAOYSA-N 466.541 1.925 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1 35392653 KBJRNKVVZALGQH-JOCHJYFZSA-N 496.589 1.999 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1 102862326 LTLZMIJIXFKWNL-MRJHHRETSA-N 486.546 1.776 30 40 JDEB CCOCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccc(C)cc1C 9540681 OJTTYYMASQFEKI-PRLKRHOPSA-N 462.575 1.957 30 40 JDEB Fc1ccc(/C=N\NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(F)cc3)CC2)cc1 33609478 DZWJBBDABRAEDR-GACBQCINSA-N 476.582 1.709 30 40 JDEB COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O 9458672 JBLCSSXKUZOUTF-LJQANCHMSA-N 458.423 1.896 30 40 JDEB C=CCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccc(C)cn3c2=O)SC1=S 20065287 QSVILAOITQHSKH-LGMDPLHJSA-N 471.608 1.504 30 40 JDEB N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)NCCCN2CCOCC2)CC1)OCO3 35311304 TXLXCWXKQYADIG-UHFFFAOYSA-N 482.610 1.944 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1C 102534359 CPLOMOZNPIFHAC-ZMESVYRVSA-N 457.483 1.765 30 40 JDEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1 1655572 JUYDEOVYAOPDKN-RCCKNPSSSA-N 484.552 1.894 30 40 JDEB C[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 40157435 DPDOVKTVCIGDPX-HNNXBMFYSA-N 460.943 1.863 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 101316051 DKWNYUZLGBHVKU-APPTVTTBSA-N 497.776 1.805 30 40 JDEB N#CC1(NC(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CCCCC1 8937462 PRXTUAGRFYSACJ-UHFFFAOYSA-N 458.540 1.733 30 40 JDEB O=C(COC(=O)CNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 9493187 NHOWRSBNXHVYMJ-UHFFFAOYSA-N 476.511 1.442 30 40 JDEB C=CCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S 2195731 COWVYDDDDUICBT-QINSGFPZSA-N 455.565 1.783 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OC)cc1 2217941 WLILQWSTTWIPNM-QDDTUJKSSA-N 475.526 1.528 30 40 JDEB COc1ccc(/N=C(\O)CCNC2=NS(=O)(=O)c3ccccc32)cc1S(=O)(=O)N(C)C 14185828 UUQDLWWYPDNAKM-UHFFFAOYSA-N 466.541 1.662 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1 16971232 BBCUZOZMMPKKJX-LJQANCHMSA-N 460.508 1.867 30 40 JDEB CC(=O)OC[C@@H]1O[C@@H](n2cc(C#N)c3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5086442 HRZWUKJKBZSDGA-PLNCSYRRSA-N 471.253 1.934 30 40 JDEB NC(=O)COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 16805714 WXZRLOIWUANQIV-FQEVSTJZSA-N 471.535 1.523 30 40 JDEB [N-]=[N+]=Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 31424996 AXCDEMZKQHNYNE-QNDFHXLGSA-N 461.427 1.034 30 40 JDEB in-vitro C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@]23C)C1 85946242 MNLKJAWNYVVDPI-IZDZJTFCSA-N 466.615 1.909 30 40 JDEB C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 5665587 ZWARDOZVLUWMRZ-LHNVCGPYSA-N 471.253 1.459 30 40 JDEB C=C(C)C(=O)O[Sn](OC(=O)C(=C)C)(OC(=O)C(=C)C)OC(=O)C(=C)C 299803350 KQWBJUXAIXBZTC-UHFFFAOYSA-J 459.039 1.899 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 9510311 XOGDFWWPSYOXHD-NSHDSACASA-N 487.607 1.723 30 40 JDEB CCOC(=O)C1CCN(C(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 9860426 WLTQCVGMJFLDKJ-DLBZAZTESA-N 451.570 1.591 30 40 JDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 14085648 OTZADKGXISECMY-QHCPKHFHSA-N 481.534 1.748 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2C[C@H](O)COc1ccccc1 6444805 HTRIETJBTOLKLR-QCXKMSLLSA-N 450.455 1.015 30 40 JDEB CCN(CC)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 32502994 DMTWFIFYVHCQGH-SBOQUQFBSA-N 455.558 1.235 30 40 JDEB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118930454 KRTLUNZEHYQHDL-JOUDMXILSA-N 462.587 1.267 30 40 JDEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O 409132882 RVMPPKXSYDGLGT-KPKJPENVSA-N 472.235 1.930 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 32507888 TWHAGJDXNDYXSR-GOIBHPIQSA-N 483.568 1.537 30 40 JDEB CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@@H]1C 33477549 BAERMROPSSGNMG-RHBIESTPSA-N 453.564 1.649 30 40 JDEB COc1cc([C@@H]2[C@@]3(C#N)C(N)=NC(SCCO)(SCCO)[C@]23C#N)cc(OC)c1OC 100218480 RTRCUKIDCOIZQI-NZSAHSFTSA-N 464.569 1.305 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1 20029423 QGZJJVMTJMWGFO-UHFFFAOYSA-N 468.535 1.462 30 40 JDEB COC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409406052 PSUMHQDSPYIPGZ-MWDDYTRKSA-N 480.258 1.984 30 40 JDEB C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CCOC)c(=O)c32)c2ccccc21 9742867 UAVIBBMTUPFXMW-DEOSSOPVSA-N 451.479 1.358 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 14201889 KUGJVBXEJBKSMH-UHFFFAOYSA-N 469.567 1.529 30 40 JDEB C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1 22239418 WFWWDJJOICMQCE-NRFANRHFSA-N 487.578 1.325 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)n(Cc2ccccc2)c1C 96887447 FKHCAWMKNUVJMB-UHFFFAOYSA-N 478.597 1.440 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)cc2C1=O 17724257 BBCBGEMHWFRFKK-KRWDZBQOSA-N 474.535 1.584 30 40 JDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccco1 9041422 WGYHPEBCSQQCSR-WOOAAIBNSA-N 461.540 1.903 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 102566691 FKRFRXGHUWPPQD-BOAGOGTPSA-N 499.545 1.136 30 40 JDEB CC(=O)OC[C@@H]1O[C@H](n2c(C)cc(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5536953 ZEHHTKORCZQSBE-ZPAWYTMASA-N 494.522 1.962 30 40 JDEB N#Cc1ccc(N2CCC(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)CC2)nc1 32879855 NKSCFIWILOWGAO-UHFFFAOYSA-N 483.594 1.648 30 40 JDEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)cc(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5536947 ZEHHTKORCZQSBE-SRHPJPHMSA-N 494.522 1.962 30 40 JDEB C=CCNS(=O)(=O)c1cccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)c1 23111726 PJFCBIYNMIHHIJ-UHFFFAOYSA-N 451.570 1.768 30 40 JDEB COc1cc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O 102892315 AONDXXAPSVGAPJ-WOOAAIBNSA-N 458.423 1.740 30 40 JDEB C=C1[C@@]2(C)OC(=O)[C@@]34O[C@H]2C2=C(CO)[C@]5(CC[C@]2(C)[C@@]13C(=O)O[C@H]4C)[C@H](O)CC(=O)OC5(C)C 1772591629 IVSSZFUROIPDFK-OKWTVPRLSA-N 474.506 1.103 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 16956653 NQWUGIUIHQRAEC-FQEVSTJZSA-N 490.534 1.876 30 40 JDEB Cc1c(C(c2ccc([N+](=O)[O-])cc2)c2c(C)c(C#N)c(=O)n(C)c2O)c(O)n(C)c(=O)c1C#N 19144025 KEOKIWSFLIULSF-UHFFFAOYSA-N 461.434 1.944 30 40 JDEB CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)NCCN 44681840 AWNBSWDIOCXWJW-VOQZNFBZSA-N 499.612 1.005 30 40 JDEB COC(=O)[C@H]1C(=O)/C(=C/NC[C@@H](C)N/C=C2\C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C 100745686 ALRYJPRJFPKDTE-FCHVVJHTSA-N 490.553 1.037 30 40 JDEB C=CCNC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 9242970 YJOYHDBWXCAROW-IBGZPJMESA-N 453.630 1.936 30 40 JDEB NC(=S)N/N=C/c1ccccc1OCCOCCOc1ccccc1/C=N/NC(N)=S 9267237 VBWVJMLCYFEVGU-RNIAWFEPSA-N 460.585 1.495 30 40 JDEB O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 12561311 RHCQHJFXMFHSAZ-UDWIEESQSA-N 464.456 1.525 30 40 JDEB CN(C)c1ccc(C=NN2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1 254478817 OHXWOKAFPVCXDQ-UHFFFAOYSA-N 462.506 1.664 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(S(C)(=O)=O)CC3)C[C@H]1C)C2=O 1547139090 JNCOPEVLAIERRA-GTJPDFRWSA-N 484.958 1.741 30 40 JDEB biogenic NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 3260650 TYXMTALRZQSPNV-UHFFFAOYSA-N 468.521 1.554 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)c(OC)c1 12882482 KDTVAWRBRULBLS-CNMYIDGVSA-N 469.446 1.745 30 40 JDEB biogenic O=C(N1CCOCC1)C1(F)C(F)(F)C(F)(F)C(F)(C(=O)N2CCOCC2)C(F)(F)C1(F)F 104803625 MRHANKGYZKOOLT-UHFFFAOYSA-N 490.294 1.675 30 40 JDEB [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCCCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c1 307761604 HOXBZEMCBBAXHQ-CYBMUJFWSA-N 498.430 1.300 30 40 JDEB COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 13720045 MQPJMBJOLAOROI-NRFANRHFSA-N 454.527 1.956 30 40 JDEB Cc1cccc(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N/NC(=S)NN)C2=O)c1C 102933280 NCMFOQQNBUKTNQ-QUULWSKJSA-N 466.548 1.833 30 40 JDEB O=C1C[C@H]2CC[C@]1(CS(=O)(=O)OCCCCOS(=O)(=O)C[C@]13CC[C@@H](CC1=O)C3)C2 104274786 KASFJODQFYHXHD-WOUAJJJCSA-N 462.586 1.978 30 40 JDEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 408974508 ARRMDKFEXFVQHF-RGVLZGJSSA-N 464.870 1.258 30 40 JDEB C=CCc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 14158859 ZSFOYFIEAUHINE-JFCAZQBUSA-N 463.483 1.450 30 40 JDEB C=CCn1c(Cc2csc(NC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)n2)n[nH]c1=S 101244058 DUNQHHQWMONKLS-GREKMHCPSA-N 456.553 1.920 30 40 JDEB C=CCNc1nc(C(=O)OCC(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)cs1 8883291 MYWJCSDUNSXPQJ-UHFFFAOYSA-N 464.548 1.573 30 40 JDEB C#C[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5665584 ZWARDOZVLUWMRZ-FOEYPUJISA-N 471.253 1.459 30 40 JDEB O=C1C(=O)N(Cc2ccccc2)[C@]23C1=C(c1ccc(F)cc1)O[C@]2(O)c1ccccc1C3(O)O 8869475 XINAIGCVRKMTTL-AZGAKELHSA-N 459.429 1.914 30 40 JDEB Cn1cc(/C=C2/C[C@@H](c3ccccc3)C/C(=C\c3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O 585089946 DXXZFTUOHIPYRP-XXCPEBKESA-N 474.517 1.095 30 40 JDEB C=C1[C@@H](CC/C(C)=C\CO)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 253390546 JECOCDKQCZSANH-SPBBHYMQSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro COc1ccc([C@@H](O)/C(=N/NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC 104292499 VHKDCKMENDWRGL-HAFIMRKLSA-N 458.456 1.532 30 40 JDEB [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c1 307761605 HOXBZEMCBBAXHQ-ZDUSSCGKSA-N 498.430 1.300 30 40 JDEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 9424626 KBOCEHZKTZYZAY-LJQANCHMSA-N 470.434 1.969 30 40 JDEB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 13114439 LQSBYKIAQDOSOZ-KRWDZBQOSA-N 467.551 1.628 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nnc12 3424999 JWDKUUBBFNJFQT-UHFFFAOYSA-N 495.565 1.304 30 40 JDEB CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4921666 JIEJIXLALRVVJF-IKVWTGGYSA-N 450.465 1.785 30 40 JDEB C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 8655374 LTKHPMDRMUCUEB-LJQANCHMSA-N 477.477 1.193 30 40 JDEB investigational C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc(C(C)C)cc2C(=O)OCC)c1=O 9317789 KPGJSOJMFSUTBB-UHFFFAOYSA-N 462.528 1.544 30 40 JDEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 11617331 VMBKKHQLPHYJJH-UHFFFAOYSA-N 461.525 1.404 30 40 JDEB C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841105 PPTXPOCPHONMLZ-CUBWWMDSSA-N 463.600 1.625 30 40 JDEB biogenic,in-vitro N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 9664261 JWHKOFMQZXOYPO-ZZXKWVIFSA-N 461.521 1.836 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc12 11022847 OJIPASUBJWPUFU-UONOGXRCSA-N 461.569 1.356 30 40 JDEB COc1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 32634466 GISIKHAXFNYUDL-VABVJXKHSA-N 455.558 1.821 30 40 JDEB Cc1nc(Nc2nc(C(=O)NC[C@H]3COCCO3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585294342 QAGWURAPLPGODP-HOTGVXAUSA-N 457.560 1.833 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)CC1 23424157 IDBNHYHBOUDDEX-QFIPXVFZSA-N 485.591 1.667 30 40 JDEB COc1c(I)cc(I)cc1/C=N/Nc1nnc(C)n1N 59639377 IVNCGAUQLDHOOP-PJQLUOCWSA-N 498.066 1.964 30 40 JDEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2 102693325 XHSJLCAJOQGOLQ-MOBKVPTQSA-N 465.506 1.997 30 40 JDEB CCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O 254504534 UKAGMNQCUJXWDW-RRPPUSTOSA-N 483.606 1.746 30 40 JDEB C=CCc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1O 9281233 HTBORDKFRLPJDH-LZGJWPFVSA-N 469.523 1.997 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 17978925 XPDAECSVQFHUHC-KRWDZBQOSA-N 463.556 1.298 30 40 JDEB CCN(CC)C(=O)CN1C(=O)[C@H]2C/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@H]2C1=O 100922802 CEZFLPQKPPGQCT-VHLZUNEDSA-N 460.447 1.924 30 40 JDEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H]3OC(C)(C)O[C@H]23)cc1 5052591 CFTSWYJTZCVVBQ-NQUFMGSDSA-N 462.484 1.251 30 40 JDEB CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21 9140562 VWZTUXCSKMFLCV-QOCHGBHMSA-N 459.484 1.798 30 40 JDEB COc1ccc(-c2nnn(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)n2)cc1OC 14253999 AJAGKCPXUNPWQM-UHFFFAOYSA-N 469.527 1.193 30 40 JDEB CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1O 59392131 DTTQUGOEBNZNCE-FYJGNVAPSA-N 474.478 1.003 30 40 JDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 101317812 CVKAHMMUAXDJTK-OXLCNLPBSA-N 461.306 1.806 30 40 JDEB CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@@H]12 118930116 PQPYOTABGNYENP-RFPYXHFSSA-N 472.534 1.806 30 40 JDEB CC(C)CN(CCC#N)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 9584065 PLDFYFDNFNXBSU-QGZVFWFLSA-N 454.549 1.991 30 40 JDEB COc1ccc(C2=NN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)[C@@H](c3ccco3)C2)cc1 9743500 NZUJSHPTZYTXDV-HXUWFJFHSA-N 459.462 1.807 30 40 JDEB C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1OC 14850122 NARICMKXWHKPLH-UHFFFAOYSA-N 453.542 1.465 30 40 JDEB CN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O 1413543 QBTLUOIZPWTKMA-UHFFFAOYSA-N 453.476 1.137 30 40 JDEB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 9466198 ZVORFQPYBNNVPA-CMDGGOBGSA-N 458.452 1.847 30 40 JDEB CCN(C[C@H](C)C#N)C(=O)CN1c2ccccc2N(CC(=O)N(CC)C[C@H](C)C#N)S1(=O)=O 603910960 HBJXEXDTVZGGAT-QZTJIDSGSA-N 474.587 1.574 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(OC)cc1 2217946 WLILQWSTTWIPNM-CBXNMNPBSA-N 475.526 1.528 30 40 JDEB COC(=O)/C(=N/NC(C)(C)C)[C@H](C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 5809625 YTDYLNMYZQNHQM-GLXUHCQUSA-N 479.471 1.418 30 40 JDEB CCc1cccc(OC[C@H](O)Cn2c(N/N=C\c3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 36370516 GDXALNBSKWHAAB-VXHGTMSESA-N 463.498 1.267 30 40 JDEB COc1cc(/C=C2/Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)cc(OC)c1OC 12889983 SGQQUYRWRQAOJN-DYOCLRICSA-N 499.472 1.754 30 40 JDEB biogenic CCCCCN1C(=O)[C@]2(C3=C(O)N=C(N4CCOCC4)NC3=NC(=O)[C@@H]2C#N)c2ccccc21 40385304 LSMRYEDWUHQDDY-UPCLLVRISA-N 462.510 1.601 30 40 JDEB COC(=O)[C@@H]1CC[C@H](CC=O)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 71261316 DYWKOBKAKXHVRP-QYZOEREBSA-N 491.541 1.928 30 40 JDEB COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1O 8872023 NOJRXJMVGGOUCH-CIAFOILYSA-N 494.350 1.468 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 101311576 BCUXZGGWABRHPK-NMYYYKRWSA-N 481.321 1.291 30 40 JDEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223537120 XHPUMNZWQBEOKI-JOCHJYFZSA-N 459.568 1.959 30 40 JDEB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F 616567827 DHVQBNMTQYNCDH-QXEWZRGKSA-N 482.422 1.778 30 40 JDEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/N[C@H]3CCS(=O)(=O)C3)C(=O)C[C@H]1C)C2=O 1547139545 SOHZAJGKUZTYKC-BNIDHDHZSA-N 483.926 1.510 30 40 JDEB COc1ccc([C@@H](O)/C(=N\NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC 18038375 VHKDCKMENDWRGL-XMSCMFJESA-N 458.456 1.532 30 40 JDEB N#Cc1ccc(CN2CCN(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 22799473 FTXWZCXXLCJOAQ-HSZRJFAPSA-N 452.580 1.896 30 40 JDEB C=CCn1c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2ccsc2c1=O 12747765 JGUJLPUTCFZQIW-CQSZACIVSA-N 468.626 1.067 30 40 JDEB Ic1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 33395610 KZIRCXIXPIVLCB-MOSHPQCFSA-N 495.325 1.595 30 40 JDEB CN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 245229486 YXGWHTVFWSGOMH-BOSHMERISA-N 453.586 1.849 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12 4259720 CONNEZYZJWWXOW-RNIPGJKVSA-N 454.468 1.023 30 40 JDEB biogenic,in-vitro COC(=O)[C@H](N/C(O)=N/S(=O)(=O)c1ccc(CN2C(=O)[C@H](C(C)C)N=C2O)cc1)C(C)C 16033860 ZGOMJDFCMUUEFC-JKSUJKDBSA-N 468.532 1.357 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 102589166 PMZOKMVHUDYXQA-YDJIHCHBSA-N 490.534 1.719 30 40 JDEB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 9548569 JYKKZAFUMQEWEV-NSHDSACASA-N 451.599 1.945 30 40 JDEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)NC1=S 408902328 HLGSNFJAUWPUEI-YRNVUSSQSA-N 486.287 1.656 30 40 JDEB COc1ccc(NS(=O)(=O)c2cc(NN=C3C(=O)NC(=O)NC3=O)ccc2Cl)cc1 9507844 VIAVZGYMQDWVLE-UHFFFAOYSA-N 451.848 1.283 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 3882063 XGMPVBXKDAHORN-NEUNXDCKSA-N 478.513 1.762 30 40 JDEB C(=N/n1cnnc1)\c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(/C=N/n3cnnc3)cc2)cc1 12559187 MCXDDDJUMICPED-QOKYULJDSA-N 460.454 1.791 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 101308722 KFZBJBGWVHAPFF-UOCPZWJTSA-N 453.325 1.696 30 40 JDEB O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 101317714 BMSVGLUDHNUZKK-QIDLRVTFSA-N 494.332 1.757 30 40 JDEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 9465004 XMAKTMZHOVCXQR-IBGZPJMESA-N 470.434 1.969 30 40 JDEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)c(OC)c3OC)NC(=O)N2)CC1 67286503 MUYVTJIKBJWSCA-HXUWFJFHSA-N 474.558 1.687 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 101312231 UXIKFANXZDHNAW-VPRNNGAHSA-N 463.331 1.152 30 40 JDEB NNC(=S)N/N=C(\C(=O)Nc1cc(Cl)ccc1Cl)[C@H]1C(=O)Nc2ccccc2[S@]1=O 104291939 UMJMVZCEQUOLQV-ATYMEFKISA-N 485.378 1.754 30 40 JDEB CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(C)=O 118923385 WGTMXQCMJVUCBH-UGJFBPTISA-N 450.503 1.845 30 40 JDEB C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1 24712400 WLLHQEAIYDLAQY-ZDUSSCGKSA-N 458.587 1.185 30 40 JDEB COc1ccc(CCNC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 12662235 YBHRZTOJJKFLEW-IQFHQVDXSA-N 459.506 1.617 30 40 JDEB biogenic Cc1ccccc1CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 12763936 PBKIZQIYIHGROA-UHFFFAOYSA-N 481.622 1.517 30 40 JDEB COCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1 79016645 IULJXDNZSJIPDE-UHFFFAOYSA-N 450.550 1.430 30 40 JDEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223537174 XHPUMNZWQBEOKI-QFIPXVFZSA-N 459.568 1.959 30 40 JDEB CCOCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 12559274 PUDOUTLDEOGKRM-KEBDBYFISA-N 465.308 1.677 30 40 JDEB CC(=O)Nc1ccc(/C=N/OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 14356782 RBXSDKVQDWWNNP-OEAKJJBVSA-N 474.539 1.964 30 40 JDEB CCOc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N2CCOCC2)cc1 15981990 ZHXDKLKBSPYGKF-VIJRKPPOSA-N 462.531 1.055 30 40 JDEB CCCN(C(=O)CSc1nc(N)cc(N)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22009465 KLHKZQLZLCIHPL-UHFFFAOYSA-N 480.554 1.133 30 40 JDEB O=C(ON1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 95549303 SDWMTNBSHJHVCL-UHFFFAOYSA-N 481.376 1.862 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317501 RPCJOQZFFNOWED-DGMLXKACSA-N 490.559 1.968 30 40 JDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 9129233 SVLZOPBEYVHZDU-UHFFFAOYSA-N 467.350 1.543 30 40 JDEB CSc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2c(c1C#N)CC(C)(C)OC2 95474316 MURUWRCMXRHVIV-INIZCTEOSA-N 459.616 1.944 30 40 JDEB C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1 100428824 OAGXQMQCFLVGSK-UHFFFAOYSA-N 456.612 1.862 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310102 FDPBQVLOYCALQC-CRVFQNIYSA-N 462.933 1.823 30 40 JDEB C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(CCC#N)c1ccccc1 8744777 CQXOIXJORYPHGB-MRXNPFEDSA-N 454.508 1.994 30 40 JDEB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1nc2ccccc2c(=O)n1CC#N 9050086 QJFKTCVCLPXZNQ-IBGZPJMESA-N 452.492 1.350 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 32507895 FMRMIHGVTUEVHO-BCJDHDAUSA-N 497.595 1.927 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)CC1 32768297 JPHRVFNTJAJWFE-HSZRJFAPSA-N 482.606 1.976 30 40 JDEB N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2 36379686 PEWZAHHNBHRNRF-UHFFFAOYSA-N 488.591 1.825 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2Cc2ccccc2)CC1 9512731 XUDXNUCXAFWSRR-UHFFFAOYSA-N 483.579 1.218 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)OCc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2C1=O 15969635 LVOHWKRFRLRTJC-UHFFFAOYSA-N 470.503 1.847 30 40 JDEB COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 32507063 SJGXRQCIEVYYDQ-DRHFFQLASA-N 485.584 1.830 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 9245413 PDHCSRIGJQJOAG-HXUWFJFHSA-N 452.536 1.440 30 40 JDEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC 15609539 BYASVAOMSHVAGC-UHFFFAOYSA-N 459.524 1.884 30 40 JDEB C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 8670978 ZHANDFJNFVSZBX-UHFFFAOYSA-N 451.545 1.157 30 40 JDEB O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@]2(O)c2ccccc21)c1ccc(Br)cc1 16676055 ZMZXJWMGCRWNSK-AFHODHPKSA-N 479.352 1.994 30 40 JDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 9223137 DITUGWCFTCWOGV-JOCHJYFZSA-N 451.508 1.371 30 40 JDEB C/C(=N\OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCCO2 9584034 CTFFTRDKCAREQV-LFVJCYFKSA-N 475.523 1.858 30 40 JDEB C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)C(=O)O)C(=O)O 98002546 GBZFTERUJLZSFJ-ZXZARUISSA-N 482.227 1.342 30 40 JDEB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C 118926969 MBWSSSGISWBMMZ-ZUXQBHFJSA-N 492.565 1.868 30 40 JDEB CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccc(F)cc2)CC1 97993597 SDCJJYRZNYLPDS-HQTVGPENSA-N 480.540 1.844 30 40 JDEB O=C(O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409405093 GGUUKGBSAFPPIY-WDQYXFPCSA-N 464.228 1.962 30 40 JDEB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCC#N)c(OC)c1)n2CCN1CCOCC1 13526408 UHAUPTSAVULOCM-UHFFFAOYSA-N 468.514 1.206 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)c1=O 19352061 MHFRXVLHNIVBRQ-UHFFFAOYSA-N 492.532 1.448 30 40 JDEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 9594067 PSGFVEZUZJRHNQ-UHFFFAOYSA-N 462.535 1.789 30 40 JDEB CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccccc2C(F)(F)F)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 245226235 LNQSYYQUSLSJQZ-WCLQXYBISA-N 462.428 1.728 30 40 JDEB COc1ccc(OC)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1 12293554 GLVUITVUSCCTTC-HBBKMXGMSA-N 460.508 1.249 30 40 JDEB O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccc(O)c(O)c1 16431496 JWSGFFIPUVOZNN-PGGKNCGUSA-N 451.435 1.009 30 40 JDEB CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1 100428842 DQGGKNOZZMLVQV-UHFFFAOYSA-N 474.627 1.705 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(Cc2cccs2)c1C 22791999 GCNICJVOVWVHNT-SFHVURJKSA-N 475.640 1.830 30 40 JDEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C#N)C1 9391476 CEKQUEAJMVDRLB-UHFFFAOYSA-N 474.564 1.798 30 40 JDEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1 16231088 ZSFRKYTYOHETPZ-UHFFFAOYSA-N 481.983 1.398 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32634312 NJZITOYEPKULLJ-YEOQKDGKSA-N 453.325 1.696 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1OC 102502631 PMYAJHNPUCJBJP-MRJHHRETSA-N 453.495 1.853 30 40 JDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 2646523 SRMVOWPBEQDGFZ-HXUWFJFHSA-N 479.584 1.904 30 40 JDEB C=CCn1c(=O)n(CC=C)c(=O)n(CCOC(=O)COc2ccc(Cl)cc2Cl)c1=O 1569031 ACBNYVLTDSYZAA-UHFFFAOYSA-N 456.282 1.473 30 40 JDEB COCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21 31983082 LVIFLDFEQGMDBS-SZXQPVLSSA-N 457.446 1.946 30 40 JDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O 4340354 APGDTXUMTIZLCJ-RRDJUGERSA-N 460.523 1.973 30 40 JDEB biogenic C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccccc1O 9057685 MFNUMXBFBJVCSU-YMOZLIFUSA-N 492.536 1.724 30 40 JDEB C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21 2248989 KALPRWNQUZFSTA-MRCUWXFGSA-N 488.525 1.570 30 40 JDEB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 12936665 YUGRPPCBJYLNCL-HSZRJFAPSA-N 497.533 1.018 30 40 JDEB Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2C)n(C)c1=O 59488835 RWDQWHSEXDILIX-NGYBGAFCSA-N 486.124 1.647 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccn1 408958847 XAUIRJRGGLPEOI-NXRYREPKSA-N 469.498 1.602 30 40 JDEB COCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12C(=O)Nc1ccc(Br)cc12 2549187 WQRVTIXIHKHZQV-IBGZPJMESA-N 451.273 1.892 30 40 JDEB biogenic C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 9509583 DYDZPBVIWMZRKM-UHFFFAOYSA-N 491.366 1.558 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 13164645 HWASAHGTVFHUDA-OAQYLSRUSA-N 496.589 1.999 30 40 JDEB O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1 100428271 OWOXHTHGJULLTA-AVKWCDSFSA-N 490.560 1.718 30 40 JDEB CN(CCO)C1=CC(=O)C(N2c3ccccc3Nc3cc(O)c(N(C)CCO)cc32)=CC1=O 1566000 HEHOXSLEINQVTA-UHFFFAOYSA-N 450.495 1.860 30 40 JDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9492420 TZEYVWSGRYKHPE-HXUWFJFHSA-N 469.519 1.911 30 40 JDEB CCCCCCCC(=O)N[C@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 195528836 SOBYJNVPAZDYKQ-PQZYZXGRSA-N 473.519 1.546 30 40 JDEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 409358748 NQQQXEMAXCHWPZ-UHFFFAOYSA-N 497.464 1.529 30 40 JDEB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O 12946589 OFAVHOGTJYCLPI-MRXNPFEDSA-N 463.494 1.638 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)c(OC)c1OC 12885318 ATJLWONXKUAKEK-BXBKELKXSA-N 487.461 1.658 30 40 JDEB biogenic C=CCn1c(=O)n(CC=C)c(=O)n(Cc2csc(CC(=O)Nc3ccccc3C)n2)c1=O 32745342 NMAQRKFGJSZQAS-UHFFFAOYSA-N 453.524 1.538 30 40 JDEB C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@]23C)C1 85946243 MNLKJAWNYVVDPI-KADSZERYSA-N 466.615 1.909 30 40 JDEB CN(CC(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1)S(=O)(=O)c1cccnc1 89335426 ORELVPWTRIZLJX-IBGZPJMESA-N 492.399 1.874 30 40 JDEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21 101313129 AVIZRAOZLKMGAO-XFRZXSLDSA-N 491.385 1.769 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 12414132 GDXALNBSKWHAAB-BIXBROTJSA-N 463.498 1.267 30 40 JDEB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N 57286380 IINAHTNQQSNMQW-KRWDZBQOSA-N 499.618 1.774 30 40 JDEB C=C(C)N1CCN(C[C@H](O)COc2ccc(OC[C@H](O)CN3CCN(C(=C)C)CC3)cc2)CC1 100674540 CROSMNWNJGZOFL-PSWAGMNNSA-N 474.646 1.468 30 40 JDEB CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NCCN 95911029 AWNBSWDIOCXWJW-MTNREXPMSA-N 499.612 1.005 30 40 JDEB CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 100007159 BXFOFFBJRFZBQZ-JKPKVAEUSA-N 466.527 1.693 30 40 JDEB in-vitro O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314416 FNBFLTDXLVCTRN-UOCPZWJTSA-N 453.325 1.696 30 40 JDEB O=C(NC1=C(N[C@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccc(Br)o1 9090425 NLGHHQVZLVESAV-JTQLQIEISA-N 479.308 1.839 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 9789404 HASWVKUOCNHXTH-UHFFFAOYSA-N 488.591 1.489 30 40 JDEB CN(CC(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1 22968584 SMRJRPAEXIQHKB-INIZCTEOSA-N 493.611 1.671 30 40 JDEB CC(C)(O)[C@H](O)C[C@](C)(O)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 253503901 ALVRQJPOARKKNU-YMJKBZOPSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 4112097 YSZIORSFKIROOA-DEOSSOPVSA-N 454.479 1.995 30 40 JDEB N#Cc1c(CCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)n[nH]c1N 8706634 KLUZQSMFHSLQAP-UHFFFAOYSA-N 468.495 1.756 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102894349 YRTFVSJHWLEEHU-GHNGSUTGSA-N 457.395 1.934 30 40 JDEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1 102895465 ZOCYQXKFKRRVGY-BOAGOGTPSA-N 451.479 1.473 30 40 JDEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)O 17161954 PMBTXCFVSKWSHR-SWVZOXQLSA-N 491.581 1.525 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)n(C[C@@H]2CCCO2)c1C 22012998 RBDLRICUUXEGGL-KRWDZBQOSA-N 457.556 1.804 30 40 JDEB CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)c1 4147704 USWJXZSNEKYVMB-FMWKFLBASA-N 497.537 1.089 30 40 JDEB biogenic,in-vitro COCCCn1c(=O)/c(=C/c2ccccc2Br)s/c1=C(\C#N)C(=O)N1CCCC1 33413922 MGGZCEMZBMVAHD-MQIZRQQTSA-N 476.396 1.834 30 40 JDEB O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccccn2)CC1 67342025 SNNAPOIRZYRCBB-OALUTQOASA-N 471.608 1.462 30 40 JDEB CO[C@@H]1O[C@@H]2CO[C@H]([C@@H]1OS(=O)(=O)c1ccc(C)cc1)[C@@H]2OS(=O)(=O)c1ccc(C)cc1 104052106 ADHOPUKMHHXOBB-CRSSMBPESA-N 484.548 1.922 30 40 JDEB CN(c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 25387116 QHVDMCOCGYDXCU-LLVKDONJSA-N 483.579 1.440 30 40 JDEB C=CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 101041725 IDPXQCZYOIDVIE-ZZEZOPTASA-N 451.551 1.681 30 40 JDEB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9592646 HSNSEHGLOBXOTM-UHFFFAOYSA-N 453.528 1.079 30 40 JDEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O 118933728 XPZFBPSEAITFLP-IHYFZMOFSA-N 472.513 1.687 30 40 JDEB CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)NCCN 98183634 AWNBSWDIOCXWJW-YHYVQYDKSA-N 499.612 1.005 30 40 JDEB C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)ON4C(=O)CCC4=O)cn1c23 138786489 GWAXPOOAIKQGCV-LBPRGKRZSA-N 458.446 1.067 30 40 JDEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc(O)cc1 19720152 HVZBGMGPYXHJOE-OXVLKEGXSA-N 464.482 1.405 30 40 JDEB COc1ccc(/C=N/[C@@H]2[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 100186492 BPVDJXUNJWJXMH-YNWSMNTLSA-N 465.455 1.197 30 40 JDEB CCOC(=O)c1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1 100428901 AWFLEIUALRMJIE-UHFFFAOYSA-N 484.597 1.851 30 40 JDEB O=C1NC(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4cccc5cccc(c45)C3=O)ccc21 226860177 CZDBFMGCIZMSPC-UHFFFAOYSA-N 450.428 1.725 30 40 JDEB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2 13109748 FQKOJPSVIVGJJG-QGZVFWFLSA-N 470.551 1.513 30 40 JDEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 13230592 AAIRMPZFFMRCRI-UPVZUOOXSA-N 464.482 1.318 30 40 JDEB COC(=O)[C@H](N/C(O)=N/S(=O)(=O)c1ccc(CN2C(=O)[C@@H](C(C)C)N=C2O)cc1)C(C)C 16033862 ZGOMJDFCMUUEFC-HZPDHXFCSA-N 468.532 1.357 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 25778260 UAILXGHSIPVFQV-UHFFFAOYSA-N 461.569 1.249 30 40 JDEB O=C(Cn1nnc(COc2ccccc2)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35380079 RVXYTGWCOWVUBQ-UHFFFAOYSA-N 455.500 1.361 30 40 JDEB COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC 101034035 RVDUUVRRIXEPGN-ROUUACIJSA-N 486.520 1.497 30 40 JDEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC 32073834 WJCOUJBFAAZQHZ-MCIRJRDLSA-N 477.542 1.278 30 40 JDEB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(OCC#N)c(OC)c1)n2C 9669652 RMHLKFNXNNAGJY-VQHVLOKHSA-N 467.482 1.891 30 40 JDEB COc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 19313219 OVZJFNDNBLZYID-UHFFFAOYSA-N 499.578 1.168 30 40 JDEB C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1ncn(CC(=O)OCC)c1C(=O)OCC 8695033 YCXKXKJSOXWQDP-PRJWTAEASA-N 450.473 1.429 30 40 JDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)COCC(=O)O 118917839 UGAMJALKBNFFGU-RRDJUGERSA-N 478.538 1.434 30 40 JDEB COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2n1c(C[C@@H](C(=O)O)[N+](C)(C)C)cnc1S 1772591857 RYRMRCIQKHGSKE-MURWCNHISA-O 452.509 1.442 30 40 JDEB COC[C@@H]1OC(=O)/C(=C/NCCO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C 1772591999 VWJDMFNNSKLLRE-ZWNMBFBUSA-N 489.521 1.043 30 40 JDEB CC(=O)OC[C@@H]1O[C@H](n2c(C)cc(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5536946 ZEHHTKORCZQSBE-QSUVIHHLSA-N 494.522 1.962 30 40 JDEB COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)cc(OC)c1OC 8876718 DQLYNGNINHYVRH-DQQCOSJWSA-N 487.461 1.658 30 40 JDEB biogenic C=CCn1c(-c2ccccc2Cl)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c1=S 503995747 DHIBROSIJCSNEO-QYXWGXCQSA-N 454.936 1.037 30 40 JDEB biogenic Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3ccc(F)cc3)c2=O)s1 97993595 WMSLIPULLJDBIH-OWMYFPPESA-N 455.536 1.770 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1 12678936 PYWSYJSCBXSQIH-UHFFFAOYSA-N 456.524 1.665 30 40 JDEB Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 14021392 IVFONZDCUDBHOR-GFCCVEGCSA-N 469.545 1.068 30 40 JDEB N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(CCCN3CCOCC3)c2nc1C#N 23983304 ISUHBEGRNWBKBD-UHFFFAOYSA-N 485.957 1.965 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C/c3cccc(OC)c3)c2=O)=C(C#N)[C@@H]1c1cccc(OC)c1 2371965 DGJJVPDAUMSKCZ-FHTAPLDASA-N 475.526 1.528 30 40 JDEB COc1cc(OC)c(OC)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 6905865 ALXFFTYJFGKSJZ-HYARGMPZSA-N 459.507 1.017 30 40 JDEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(=O)oc2c1 8764395 PXSHXWZAZALILO-UHFFFAOYSA-N 484.597 1.421 30 40 JDEB biogenic CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c2ccccc21 102604876 TWYIRVSINIJILK-KEXKVVAXSA-N 477.517 1.962 30 40 JDEB Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 77292488 ZRXRMGPMLDOOKN-FVMGUFKOSA-N 492.506 1.074 30 40 JDEB in-vitro CC(=O)OC[C@H]1O[C@H]2SC3=C(O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C(=O)c1ccccc1C3=O 12653075 NJUKYOCSAOODHG-NUMOICBXSA-N 476.459 1.561 30 40 JDEB biogenic C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 35414244 KJWAKDNTKMKILZ-KRWDZBQOSA-N 467.551 1.628 30 40 JDEB Cc1nc(Nc2nc(C(=O)NC[C@@H]3COCCO3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585294343 QAGWURAPLPGODP-HZPDHXFCSA-N 457.560 1.833 30 40 JDEB COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1 9312271 XDWSUKZSNIETJV-PFONDFGASA-N 460.449 1.875 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)cc1 12815755 MJOIFBQYUOVLFG-LJQANCHMSA-N 456.549 1.894 30 40 JDEB C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 254144331 JQNVCUBPURTQPQ-FDTDYBCGSA-N 480.642 1.712 30 40 JDEB biogenic COc1ccc(/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C(=O)O)cc1 32934942 LZAWIOSHNVZELA-DIBXZPPDSA-N 490.520 1.976 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccncc1 408957909 UNCZYEXYUDMNSN-NXRYREPKSA-N 469.498 1.602 30 40 JDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccco1 9041417 WGYHPEBCSQQCSR-LFVOPCPISA-N 461.540 1.903 30 40 JDEB N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 48290757 HWODCFJQHPWIAE-UHFFFAOYSA-N 495.521 1.597 30 40 JDEB CN(CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 65594164 RWXNEADBYNCHDP-SFHVURJKSA-N 462.528 1.858 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c(OC)c1 102737880 NCGARYOADQTCRZ-MRJHHRETSA-N 453.495 1.853 30 40 JDEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(O)c1 408940376 BYSZKZXOILSMSY-GZNYDSFXSA-N 484.509 1.913 30 40 JDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(N)=O 409407582 USPDNRCPXCNKKP-JLMKVHRTSA-N 462.300 1.853 30 40 JDEB CCOc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1 12630653 HWTPTTJKZGHLHV-UHFFFAOYSA-N 451.526 1.779 30 40 JDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cc1 65565008 SPJNYNWKRVRBGF-UHFFFAOYSA-N 476.580 1.825 30 40 JDEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C 4040190 HSOGQOHAPPJRHW-FQEVSTJZSA-N 468.510 1.724 30 40 JDEB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 13137053 GNFKIJHPHOWBKH-UHFFFAOYSA-N 450.542 1.660 30 40 JDEB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1sccc1C#N 12554833 IJHQYAPLSIPNDO-CQSZACIVSA-N 492.579 1.891 30 40 JDEB O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccc(O)c(O)c1 254380706 JWSGFFIPUVOZNN-UHFFFAOYSA-N 451.435 1.009 30 40 JDEB COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@]34C(O)(O)c3ccccc3[C@@]4(O)O2)cc1OC 3624875 HIBCBSSMBPASHF-UKILVPOCSA-N 467.474 1.248 30 40 JDEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1 9139129 DKTUDXDJCSXSRE-CJLVFECKSA-N 475.527 1.898 30 40 JDEB COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 32507057 SJGXRQCIEVYYDQ-YIAMGWMBSA-N 485.584 1.830 30 40 JDEB O=[N+]([O-])c1cccc(S(=O)(=O)OCC#CCOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 1736617 BRHVMEXNDQMVGO-UHFFFAOYSA-N 456.410 1.617 30 40 JDEB CCOc1ccc(NC(=O)C(=O)[C@@H](/C(=N\N)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 16958144 UOHPOMHZHPCOMQ-LBBJGNCOSA-N 496.436 1.421 30 40 JDEB C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(C)c2cc1Cl 9134806 CDSLBVCECKSKNB-JKSUJKDBSA-N 455.916 1.526 30 40 JDEB Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)NCCNS(=O)(=O)c2ccccc2)cc1 13842882 SVWXGZDIPSMIAL-UHFFFAOYSA-N 464.613 1.746 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315808 ZYURUEBATUPGOD-UOCPZWJTSA-N 453.325 1.696 30 40 JDEB CC(C)(O)[C@H](O)C[C@](C)(O)C[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 253503898 ALVRQJPOARKKNU-RHRCPACYSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O 4706238 WGTMXQCMJVUCBH-VJHLWZJQSA-N 450.503 1.845 30 40 JDEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnnn2-c2ccccc2)NCCc2c[nH]cn2)n1 14729884 VGVFOXFGJHPHIW-UHFFFAOYSA-N 477.558 1.711 30 40 JDEB Cn1nnnc1CCN(CCN(CCc1nnnn1C)/N=C\c1ccccc1)/N=C\c1ccccc1 17105055 ZEWXVMPIPRXGQP-DQIQZUARSA-N 486.588 1.191 30 40 JDEB COc1ccc([C@@H](C#N)N2CCN(C(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 49574684 JDZULZNYAVUMQZ-HXUWFJFHSA-N 477.477 1.999 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)c(OC)c1 8791107 BBJXCABWCUMADO-WXRNRBFESA-N 471.418 1.743 30 40 JDEB biogenic COc1ccc(/C=N/[C@H]2[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 18060719 BPVDJXUNJWJXMH-XCFNEGSZSA-N 465.455 1.197 30 40 JDEB N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 21472758 LNPOFRLDRZAMNT-UHFFFAOYSA-N 462.582 1.960 30 40 JDEB N#Cc1c(N2CCC[C@H](O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3c1ccc2c(c1)OCO2 25435870 IAYAOMCXVFLCCK-LBPRGKRZSA-N 459.466 1.576 30 40 JDEB CCN(CC)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32502996 DMTWFIFYVHCQGH-SFJAUFLASA-N 455.558 1.235 30 40 JDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851521 BSNZDVCIJKWAGW-FQEVSTJZSA-N 454.502 1.836 30 40 JDEB CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@@H]12 118930113 PQPYOTABGNYENP-DHBIQKSTSA-N 472.534 1.806 30 40 JDEB COc1c(O)ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)c1[N+](=O)[O-] 408721322 OSVNEJIAYQVFHH-UKWGHVSLSA-N 451.403 1.672 30 40 JDEB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4C#N)CC1)(C3)C2 18038924 QTLWNYTXJLJLEF-LHHMWQFHSA-N 470.595 1.866 30 40 JDEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 32639598 QWMVWXBXUYLNMU-NZQCTYEBSA-N 466.322 1.539 30 40 JDEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C 100446488 YOPUAIOVWRBFMF-ASBZNUFUSA-N 468.510 1.567 30 40 JDEB CCOc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(N)=O 409216636 MUVDBXURMJWVIH-OYKKKHCWSA-N 454.535 1.781 30 40 JDEB CCOC(=O)C1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C[C@@H]2CCCO2)CC1 12531262 QHYHEOHTRIBTBA-AWEZNQCLSA-N 479.541 1.513 30 40 JDEB CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccccc4)C3=O)CC2)C(=O)C1 100069560 CSEUCAFGRVBPKJ-HXUWFJFHSA-N 452.555 1.368 30 40 JDEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)N2CCOCC2)CC1 22792190 QQGZPHBSVAXAFL-KRWDZBQOSA-N 459.616 1.692 30 40 JDEB O=C1CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)cc2)CCN1 24749879 RCHCETHWJAWCSZ-UHFFFAOYSA-N 465.453 1.607 30 40 JDEB Cc1nn([C@H](C)OS(=O)(=O)C[C@H]2C[N+](C)(C)C[C@H]2CS(=O)(=O)O)c2nc3ccccc3nc12 254479165 LJMYDNXQPAJUFD-HRCADAONSA-O 498.607 1.363 30 40 JDEB CCc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O 17189797 LABLVXYDAPCUIC-QEYIUPDISA-N 464.507 1.619 30 40 JDEB CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 32507345 JSEZGYVAIWHBKM-NUQINZOXSA-N 457.549 1.947 30 40 JDEB N#Cc1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1 67225613 ZWHWRHHSWGIGLR-UHFFFAOYSA-N 477.550 1.858 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 101315642 QHECOOWOUBYYIU-RKWYAUMPSA-N 468.431 1.288 30 40 JDEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1 102593222 PJPWVNXMYORYHN-LFVOPCPISA-N 460.508 1.711 30 40 JDEB C=C1[C@@]2(C)OC(=O)[C@@]34O[C@H]2C2=C(CO)[C@]5(CC[C@]2(C)[C@@]13C(=O)O[C@H]4C)[C@@H](O)CC(=O)OC5(C)C 1772591626 IVSSZFUROIPDFK-AQHZRCGJSA-N 474.506 1.103 30 40 JDEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 9424627 KBOCEHZKTZYZAY-IBGZPJMESA-N 470.434 1.969 30 40 JDEB CN(C)c1ccc(/C=N\N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1 16186481 OHXWOKAFPVCXDQ-ZRGSRPPYSA-N 462.506 1.664 30 40 JDEB C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O)C3 141488104 OQPOFZJZPYRNFF-UUSRBTJPSA-N 480.598 1.414 30 40 JDEB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccco1 408959403 ZNBYOVFDVDRMJZ-XILVHTRDSA-N 458.471 1.800 30 40 JDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9252781 JKXSIASITYQGHT-UHFFFAOYSA-N 498.543 1.916 30 40 JDEB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 23303140 XZTWJKMJCJEQCI-UHFFFAOYSA-N 481.622 1.906 30 40 JDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 9223136 DITUGWCFTCWOGV-QFIPXVFZSA-N 451.508 1.371 30 40 JDEB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1 9491985 VMBLXKXSUYQBRA-UHFFFAOYSA-N 469.567 1.583 30 40 JDEB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)c1 13117158 ADWBDKJVZCLRJL-SFHVURJKSA-N 461.540 1.322 30 40 JDEB C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC)c2ccccc21 989387 DUMAGXIPQVCCOH-XMMPIXPASA-N 470.478 1.601 30 40 JDEB Cc1cc(C)n(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)c1C#N 54363752 QGPBJRXFJBUMFT-UHFFFAOYSA-N 450.904 1.395 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 12465978 IQBKXOYKIQLOBY-XMMPIXPASA-N 499.545 1.292 30 40 JDEB CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 102131872 SOBYJNVPAZDYKQ-WHCFWRGISA-N 473.519 1.546 30 40 JDEB biogenic N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 35307377 VXDAJGPSLVKEOE-OAQYLSRUSA-N 496.589 1.999 30 40 JDEB CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@@H]12 100910852 BXMQOBALVZAYKB-VBQJREDUSA-N 494.481 1.509 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 101311578 BCUXZGGWABRHPK-UOCPZWJTSA-N 481.321 1.291 30 40 JDEB COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1 3255441 GJFSIRNYTGXCRE-XITLWQRKSA-N 459.527 1.811 30 40 JDEB C=CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C(=O)c4ccco4)CC3)c(C#N)c21 25387188 CTSPHLFEKBEGRV-UHFFFAOYSA-N 458.482 1.296 30 40 JDEB COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC 101034034 RVDUUVRRIXEPGN-HDICACEKSA-N 486.520 1.497 30 40 JDEB COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 32507061 SJGXRQCIEVYYDQ-XSAZEUPQSA-N 485.584 1.830 30 40 JDEB N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1Cl 36408698 WVRNMJIQVWNQGO-UHFFFAOYSA-N 476.942 1.928 30 40 JDEB CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 3624825 AUSJFHHQBHKPTJ-ZCYQVOJMSA-N 467.474 1.392 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 9441461 GLQIYPBYSGDMEG-UHFFFAOYSA-N 489.466 1.227 30 40 JDEB C=CCn1c(C)cc(-c2csc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)n2)c1C 9654530 FSOCQIDFFBUDJV-UHFFFAOYSA-N 453.528 1.800 30 40 JDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 14245267 NFYLUBPPJDXWDI-UHFFFAOYSA-N 464.569 1.195 30 40 JDEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1cc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2 13943568 RMQKMOATCYLDSB-CIAFOILYSA-N 457.447 1.233 30 40 JDEB COc1ccc(/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C(=O)O)cc1 32937920 PGGFEPOJRINPLF-ITYLOYPMSA-N 476.493 1.586 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102893239 BDEGIQXIQSNCKW-SELCWUDQSA-N 457.395 1.934 30 40 JDEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I 9309500 SEFFVZPDQCIKRS-GHBQHLJCSA-N 494.332 1.757 30 40 JDEB Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10386294 PQBBPSUHHQLNIC-LOLZCCBGSA-N 497.468 1.129 30 40 JDEB Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(Cc2ccc(F)cc2)c1C 9377029 ANOXCJCWQVRBCT-UHFFFAOYSA-N 463.473 1.550 30 40 JDEB C#CCn1/c(=N\C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 12311019 XYRDFNHBVFDDKI-XUTLUUPISA-N 463.562 1.026 30 40 JDEB Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)n(C[C@H]2CCCO2)c1C 9257833 CVXYRAFQPSZLEE-HZPDHXFCSA-N 492.627 1.917 30 40 JDEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1 24192980 AYYNUJKJKWOVPU-SANMLTNESA-N 477.517 1.736 30 40 JDEB COc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2OC)cc1 33497998 QGXSDPKZGFGEDP-RYFGYPJOSA-N 493.519 1.868 30 40 JDEB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC 408591640 JUOLOCYDPZJZLX-IZZDOVSWSA-N 456.192 1.289 30 40 JDEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 40164279 HHJTWTPUPVQKNA-LTURIHCYSA-N 461.640 1.748 30 40 JDEB endogenous,in-man CC(=O)OCC(=O)[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118923584 XGMPVBXKDAHORN-HXIRGWTHSA-N 478.513 1.762 30 40 JDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)N1CCOCC1 409409194 UIBYHWMQZCHTMQ-SNHGZMDHSA-N 469.494 1.082 30 40 JDEB COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21 23982431 NRKLMOVSRUBTCV-UHFFFAOYSA-N 476.516 1.667 30 40 JDEB Cc1nc(-c2ccc(C#N)cc2)n(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)n1 58162851 BQWZRWQHKKHJEJ-UHFFFAOYSA-N 467.511 1.997 30 40 JDEB C=CCN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)c2ccccc21 100678040 KAHJPHMOCXHUMP-RGWGXXCGSA-N 453.890 1.915 30 40 JDEB O=[N+]([O-])c1ccc(S(=O)(=O)OCC#CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1724146 BTLIPMLYTAHJPF-UHFFFAOYSA-N 456.410 1.617 30 40 JDEB Cc1c(C#N)c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)n(C[C@@H]2CCCO2)c1C 14160171 ZHUVRNCBNVDMNN-ZDUSSCGKSA-N 473.921 1.195 30 40 JDEB Cc1cc(C)c2c(c1)/C(=N\OCC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)C(=O)N2 24975581 OEBINCYJJDMZQM-UHFFFAOYSA-N 486.550 1.944 30 40 JDEB COc1cc([C@H]2[C@@]3(C#N)C(N)=NC(SCCO)(SCCO)[C@]23C#N)cc(OC)c1OC 100218484 RTRCUKIDCOIZQI-YTQUADARSA-N 464.569 1.305 30 40 JDEB COC(=O)/C(Nc1ccccc1)=C(/C(=O)C(=O)N1CCOCC1)C(=O)c1ccc(OC)cc1 100773783 BFKVQDOPBATFKZ-VXPUYCOJSA-N 452.463 1.845 30 40 JDEB O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 101317710 BMSVGLUDHNUZKK-VPRNNGAHSA-N 494.332 1.757 30 40 JDEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccco1 408959400 ZNBYOVFDVDRMJZ-BROWTRMISA-N 458.471 1.800 30 40 JDEB CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 3624826 AUSJFHHQBHKPTJ-NOZRDPDXSA-N 467.474 1.392 30 40 JDEB C=CCN1C(=O)/C(=c2/sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21 13635920 KALPRWNQUZFSTA-QZQOTICOSA-N 488.525 1.570 30 40 JDEB CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 96794374 PROWDBHAJNJBLK-UXRFQGEDSA-N 493.497 1.777 30 40 JDEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)COCC(=O)O 4692041 UGAMJALKBNFFGU-CGVGKPPMSA-N 478.538 1.434 30 40 JDEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@]12C(=O)N(C)c1ccccc12 20442021 ZLYKZRUKWAWILB-VWLOTQADSA-N 463.490 1.728 30 40 JDEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C)cc(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540380 XIHHPZAYTJWNPJ-SRHPJPHMSA-N 494.522 1.962 30 40 JDEB O=C(COC(=O)C1CCN(CC(F)(F)F)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 32933316 LIDUXOYDBCWLKG-UHFFFAOYSA-N 490.504 1.913 30 40 JDEB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(OC)cc1 2271425 KEHKNMMCHXKGDW-MSTPFNHUSA-N 489.553 1.918 30 40 JDEB N#CCCOC1C(OCCC#N)C(OCCC#N)C(OCCC#N)C(OCCC#N)C1OCCC#N 4915603 LMHMIJYIOJVNMJ-UHFFFAOYSA-N 498.540 1.793 30 40 JDEB C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O 6003371 FJNGTHSYQLUHFA-DLBZAZTESA-N 478.502 1.858 30 40 JDEB COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@@]34C(O)(O)c3ccccc3[C@@]4(O)O2)cc1OC 3624876 HIBCBSSMBPASHF-ILBGXUMGSA-N 467.474 1.248 30 40 JDEB C=CCN1C(=O)[C@@H](C(c2ccc(Cl)cc2)[C@H]2C(=O)NC(=S)N(CC=C)C2=O)C(=O)NC1=S 15218799 TVPLMKIJRBCROI-GJZGRUSLSA-N 490.994 1.515 30 40 JDEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3cc(OC)c(OC)cc3OC)NC(=O)N2)CC1 67287430 WFIBUMVLKCJQLE-JOCHJYFZSA-N 474.558 1.687 30 40 JDEB O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccccn2)CC1 67342029 SNNAPOIRZYRCBB-RBUKOAKNSA-N 471.608 1.462 30 40 JDEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc3c(cc21)OCCO3 95472256 FWNIEGNBIGKBDI-DEOSSOPVSA-N 482.460 1.876 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(OC)c1 102737882 NCGARYOADQTCRZ-JBCNATCCSA-N 453.495 1.853 30 40 JDEB O=C(NC1=C(N[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccc(Br)o1 9090424 NLGHHQVZLVESAV-SNVBAGLBSA-N 479.308 1.839 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc3n2CCCCC3)CC1 9792697 KGRIXEGYGNLOPJ-UHFFFAOYSA-N 460.585 1.501 30 40 JDEB C=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C 100499498 WOWYMCZAERUCHT-IBPVTIBFSA-N 474.633 1.599 30 40 JDEB CC(CO)(CO)/N=C/c1cc(I)cc(I)c1O 18036324 BLROBJDNWBFFTJ-LNKIKWGQSA-N 461.037 1.764 30 40 JDEB in-vitro C=CCn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1[C@H]1CCS(=O)(=O)C1 24509233 LIYZUXYQHNZQEX-LBPRGKRZSA-N 455.587 1.546 30 40 JDEB CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)NCC1CCCCC1 33527977 CRWKVDNBUULLGB-AVJMSUBASA-N 453.564 1.650 30 40 JDEB C=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\CO 253390544 JECOCDKQCZSANH-NTKZTWRTSA-N 484.630 1.270 30 40 JDEB biogenic,in-vitro N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 13164646 HWASAHGTVFHUDA-NRFANRHFSA-N 496.589 1.999 30 40 JDEB CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O 13810948 DNXQGQUFTAMZHH-LQPBJRFZSA-N 461.543 1.584 30 40 JDEB CCOCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccccn2)c(=O)n1-c1ccc(Cl)cc1 35351984 JNOWFMKLFMODPY-PLZCPHGYSA-N 468.966 1.993 30 40 JDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 3366960 PVLFTWJOIODVGO-UHFFFAOYSA-N 451.435 1.660 30 40 JDEB CS(=O)(=O)CC[C@H](N/C=C1\C(=O)Oc2ccccc2C1=O)c1nc(-c2ccccn2)no1 1547208852 NJBUCQDRKFFNSM-HECSCLNYSA-N 454.464 1.883 30 40 JDEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 5808711 GXKMWJJALPVOEK-UMBJODAVSA-N 464.474 1.035 30 40 JDEB C=CCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1ncn(CC(=O)OCC)c1C(=O)OCC 8695036 WYJDDTSLIIXCRQ-YXGOYXSWSA-N 452.489 1.304 30 40 JDEB C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1 16736636 NFVOIAXBQATYEN-HNENSFHCSA-N 460.471 1.732 30 40 JDEB CCOC(=O)CN[C@@H](C(=O)N1CC[C@@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 43773453 ZXIBCJHYVWYIKI-TZIWHRDSSA-N 473.574 1.100 30 40 JDEB C=CCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(Br)cc2)c(=O)n1CCCOC 105754182 IMQNLLIXDVWKMP-XXNLHLTISA-N 462.369 1.514 30 40 JDEB OC[C@H]1O[C@@H](O[C@H]2[C@@H]3O[C@@H]3[C@@H]3OC[C@H]2O3)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 258833667 KZPKDLAMVCCZCS-CHDGIDJFSA-N 486.517 1.143 30 40 JDEB CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 20649219 HYHNFWMWMDDTIM-QGZVFWFLSA-N 469.586 1.872 30 40 JDEB NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)CC1 59489836 PJQGFKAGPMORHA-UHFFFAOYSA-N 472.483 1.249 30 40 JDEB CCOC(=O)c1cn(CCN2CCN(C)CC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1=O 202758281 QRPQSXZFNXVQRJ-UHFFFAOYSA-N 469.391 1.725 30 40 JDEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNCCO)cc1 25180693 XUOJPGWRSJNQCS-HXUWFJFHSA-N 454.479 1.642 30 40 JDEB CN(CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 65594162 RWXNEADBYNCHDP-GOSISDBHSA-N 462.528 1.858 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12 104187275 XYDKBCJHVLMYMJ-HGSVDBGSSA-N 480.510 1.387 30 40 JDEB CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)NCCN 44681843 AWNBSWDIOCXWJW-ZPMCFJSWSA-N 499.612 1.005 30 40 JDEB COC(=O)[C@H](/C(=N\NC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1 104293818 GJKKDQNOEGHAPX-LOMYJAPHSA-N 467.467 1.623 30 40 JDEB COc1cc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310117 VXGWGSAQWATYDS-ADEIDGNJSA-N 478.932 1.060 30 40 JDEB Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)n(Cc2ccco2)c1C 22806546 HJSOVZCGAFBXLR-UHFFFAOYSA-N 452.559 1.796 30 40 JDEB C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1[C@@H]1CCS(=O)(=O)C1 23881774 BLTFXNQVQCRXHP-CYBMUJFWSA-N 475.552 1.682 30 40 JDEB CCCCCCCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100498999 SOBYJNVPAZDYKQ-NBYDKTAJSA-N 473.519 1.546 30 40 JDEB Cc1ccc(NC(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1 102918692 VSJZNBQOTJKDQU-IWIPYMOSSA-N 469.370 1.200 30 40 JDEB C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OCC)c1ccccc12 1836614 WDRYJOKWBFGGSP-HSZRJFAPSA-N 456.451 1.211 30 40 JDEB C=CCn1c(O)c([C@@H]2c3cc([N+](=O)[O-])ccc3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 9233218 FYDXYXUVXRSMCT-ZDUSSCGKSA-N 467.394 1.071 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 12874482 MCXFEPIGNNTCAA-UZZPUAPVSA-N 460.523 1.670 30 40 JDEB biogenic NC(=S)N/N=C(\C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O 17211934 YVWYGUXNTNDZED-HMAPJEAMSA-N 456.400 1.328 30 40 JDEB CN(C)Cc1nc2ccccc2c(=O)n1C/C(O)=N/c1cccc(S(=O)(=O)N2CCOCC2)c1 82062753 BJYZVDSEQYSSSF-UHFFFAOYSA-N 485.566 1.767 30 40 JDEB CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1 15945559 HVBSDFQCAPYEDT-VULFUBBASA-N 488.520 1.535 30 40 JDEB CCN(CC)C(=O)CN1C(=O)[C@H]2CC/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]2C1=O 100922807 CEZFLPQKPPGQCT-BIDHSYRISA-N 460.447 1.924 30 40 JDEB C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC)c2ccccc21 1297052 DYACJSMGPVPYRL-RUZDIDTESA-N 484.505 1.991 30 40 JDEB CC(=O)Nc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3264257 GQUZZBVUKPZWTN-KGENOOAVSA-N 461.569 1.986 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1 12858132 LPTGBJMDYUNVBZ-OAHLLOKOSA-N 464.544 1.540 30 40 JDEB O=C1C(=O)N(CCOCCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102886994 HMWMTMQNVUKVCG-GHNGSUTGSA-N 457.395 1.934 30 40 JDEB COCCNC(=O)CNC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 604405833 SCMVCFCUIFWUFM-FIKIJFGZSA-N 452.891 1.516 30 40 JDEB biogenic C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1=O 9951506 VGRATZANJPLACV-FQEVSTJZSA-N 475.505 1.823 30 40 JDEB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 23867102 KZXSGVPBSIUFAA-SFHVURJKSA-N 484.578 1.731 30 40 JDEB COc1cc([C@H]2[C@]3(C#N)C(SCCO)(SCCO)N=C(N)[C@@]23C#N)cc(OC)c1OC 103029249 RTRCUKIDCOIZQI-QRQLOZEOSA-N 464.569 1.305 30 40 JDEB C=C1[C@@]2(C)OC(=O)[C@@]34O[C@H]2C2=C(CO)[C@]5(CC[C@]2(C)[C@@]13C(=O)O[C@@H]4C)[C@@H](O)CC(=O)OC5(C)C 1772591627 IVSSZFUROIPDFK-IKZQCYBKSA-N 474.506 1.103 30 40 JDEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 16229650 VWNPZFQOWWETCL-UHFFFAOYSA-N 481.983 1.398 30 40 JDEB Fc1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/N=C/c3ccc(F)cc3)CC2)cc1 8618716 DZWJBBDABRAEDR-RNIAWFEPSA-N 476.582 1.709 30 40 JDEB COC(=O)c1c(OC)c(Cl)c2c(c1OC)C(=O)[C@]1(O2)C(OC)=CC(=O)[C@H](C(=O)OC)[C@@H]1C 100646514 DBSCVAHNPJOQAM-GSADZCJLSA-N 468.842 1.996 30 40 JDEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102733005 QSKNUXNCAMCUQO-JBCNATCCSA-N 487.578 1.929 30 40 JDEB CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C)cc(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540391 XIHHPZAYTJWNPJ-XIYVOTBMSA-N 494.522 1.962 30 40 JDEB CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 8661020 DSOLXPZCKFHZSH-KLWSLPJISA-N 479.335 1.418 30 40 JDEB C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 9714478 DXOMWYLTJZEDFW-UHFFFAOYSA-N 473.375 1.932 30 40 JDEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1 409344121 JIBXTMMGGYJACL-UHFFFAOYSA-N 487.856 1.784 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 8934575 BQINTMBCEDAHRM-UHFFFAOYSA-N 455.492 1.546 30 40 JDEB CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccccc2C(F)(F)F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 245226234 LNQSYYQUSLSJQZ-VWXURSGXSA-N 462.428 1.728 30 40 JDEB CCOC(=O)N1CCN(C(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 4057354 ORQIWOLUGMYEPN-HZPDHXFCSA-N 452.558 1.090 30 40 JDEB CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O 4565599 LPVHBCBYCLTQLX-KOORYGTMSA-N 477.535 1.892 30 40 JDEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)CC2)o1 31529652 IAAWQPXANUIWQZ-UHFFFAOYSA-N 453.528 1.423 30 40 JDEB CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 32639627 PJKHFUYBQAPLGK-TYOZFTEKSA-N 483.568 1.932 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1 14129620 FUNHMGRBJVKNSI-SFHVURJKSA-N 456.549 1.894 30 40 JDEB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c2c1 16097287 SESVMBQESGRZOZ-UHFFFAOYSA-N 471.543 1.098 30 40 JDEB CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)N(C)c1ccc(/C(N)=N\O)cc1)C1CCCCC1 169305538 YKKFPCDGRUDPJE-PZJWPPBQSA-N 473.574 1.446 30 40 JDEB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35355077 XABQOHRGUWHYHJ-CYBMUJFWSA-N 475.552 1.223 30 40 JDEB CC(=O)OC[C@H]1O[C@@H](n2cc(C#N)c3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5086441 HRZWUKJKBZSDGA-LRCAOYNASA-N 471.253 1.934 30 40 JDEB CCc1cccc(OC[C@@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 36370515 JVOPHGXSSLOAMQ-MHBHXDGASA-N 463.498 1.267 30 40 JDEB COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2n1c(C[C@H](C(=O)O)[N+](C)(C)C)cnc1S 1772591855 RYRMRCIQKHGSKE-DDHOLCJHSA-O 452.509 1.442 30 40 JDEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccnc1 9271288 XQBNGSDZULEIAF-YDJIHCHBSA-N 472.567 1.705 30 40 JDEB NC(N)=NS(=O)(=O)c1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1 13615093 WQAVZKYTCJHKCD-LFIBNONCSA-N 470.536 1.515 30 40 JDEB Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccc(F)cc2)c1=O 96793277 ZJKGPSKKTZXYEQ-GOHMGGAMSA-N 455.536 1.770 30 40 JDEB C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9510310 XOGDFWWPSYOXHD-LLVKDONJSA-N 487.607 1.723 30 40 JDEB CCOC(=O)c1sc(N)c(C#N)c1COc1ccc(S(=O)(=O)N2CCOCC2)cc1 23106777 VPXKWNDESIJZLL-UHFFFAOYSA-N 451.526 1.979 30 40 JDEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc2C1=O 8790846 JWJGXDRTJUURRC-WPFZVOBASA-N 487.461 1.658 30 40 JDEB biogenic Cc1nn2c(/C=c3\s/c(=C(\C#N)C(N)=O)n(-c4ccccc4)c3=O)c(-c3ccccc3)nc2s1 25179704 LBXUXKZZTJKHQF-OVYIDXNKSA-N 484.566 1.967 30 40 JDEB COc1cc2ncn(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(=O)c2cc1OC 25747472 MBBASNGLQDNUHQ-UHFFFAOYSA-N 469.523 1.249 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32634309 NJZITOYEPKULLJ-GUOPMMFYSA-N 453.325 1.696 30 40 JDEB NNC(=S)N/N=C(\C(=O)Nc1cc(Cl)ccc1Cl)[C@@H]1C(=O)Nc2ccccc2[S@]1=O 104291945 UMJMVZCEQUOLQV-LNGGNUHXSA-N 485.378 1.754 30 40 JDEB C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O 6003378 FJNGTHSYQLUHFA-IAGOWNOFSA-N 478.502 1.858 30 40 JDEB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 16152921 CFVPFASYCOAYIG-UHFFFAOYSA-N 495.535 1.531 30 40 JDEB CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@]2(C)C1=C[C@H](O)[C@H]1O[C@@H]12 118930114 PQPYOTABGNYENP-KEEVUEMWSA-N 472.534 1.806 30 40 JDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCOc3ccccc32)CC1 24763264 ODJOUVZZDUACEN-UHFFFAOYSA-N 454.508 1.207 30 40 JDEB N#Cc1c(N2CCC[C@@H](O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3c1ccc2c(c1)OCO2 25435867 IAYAOMCXVFLCCK-GFCCVEGCSA-N 459.466 1.576 30 40 JDEB COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(OC)cc1 2217945 WLILQWSTTWIPNM-RQRMZWKBSA-N 475.526 1.528 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc3C2=O)cc1OC 8790738 FOBAFZXIVFAJRI-OBLBUWMUSA-N 484.461 1.534 30 40 JDEB biogenic Cc1c(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C 12635218 JLRSVXPKKLEFSH-MRXNPFEDSA-N 497.533 1.205 30 40 JDEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21 101313131 AVIZRAOZLKMGAO-FJUFPVMVSA-N 491.385 1.769 30 40 JDEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634550 QYRDXZMRZGMIOK-XURMGJQESA-N 463.331 1.152 30 40 JDEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)ccc4[C@@H]3CC[C@]21C 256412852 DYBBEZHAELJFKW-WZGKIYPXSA-N 472.534 1.178 30 40 JDEB N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)cc1 23846914 CIAYSGIZUIWUAJ-JOCHJYFZSA-N 468.579 1.974 30 40 JDEB C=CCn1c(Cl)c(/C=N/Nc2nnc(C)c(=O)[nH]2)s/c1=N/S(=O)(=O)c1cccs1 105484733 ZDSNDZPWXCUTOE-PCVDIJJTSA-N 471.977 1.973 30 40 JDEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1C 8980713 IXDDBJWBDFPQKV-IBGZPJMESA-N 457.483 1.922 30 40 JDEB O=c1[nH]cnc2c1nc(N/N=C/c1c3ccccc3cc3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 16525769 XRJOUEJMOCCOMC-JASSPIKSSA-N 486.488 1.484 30 40 JDEB CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21 101100338 QONAGHSVZOGIRP-QINSGFPZSA-N 462.491 1.657 30 40 JDEB CC(C)(O)C[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 514287871 KFDXTFNNJRBTMR-MDHMKALNSA-N 480.642 1.854 30 40 JDEB biogenic,in-vitro COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/N[C@@H]3CCS(=O)(=O)C3)C(=O)C[C@H]1C)C2=O 1547139546 SOHZAJGKUZTYKC-YQCXJMJSSA-N 483.926 1.510 30 40 JDEB C=C[C@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)CC[C@]23C)C1 85946247 MNLKJAWNYVVDPI-KZDXTCMVSA-N 466.615 1.909 30 40 JDEB N#CC1(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CCCCC1 9050637 KYCVRXNEOHYOHZ-UHFFFAOYSA-N 452.489 1.337 30 40 JDEB COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)ccc1O 9460840 AUPCBCDAGKHKKB-LJQANCHMSA-N 458.423 1.896 30 40 JDEB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1(C#N)CCCCC1 10933341 ZGILMCZFOUUBKZ-HNNXBMFYSA-N 467.519 1.735 30 40 JDEB CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4921667 JIEJIXLALRVVJF-NEYJZJCJSA-N 450.465 1.785 30 40 JDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C1=O 8825505 VBVSJJBODKNCCW-UHFFFAOYSA-N 453.426 1.862 30 40 JDEB CCOc1cc([N+](=O)[O-])cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 103296014 KHNQXYZAXDZJCK-BKUYFWCQSA-N 474.478 1.003 30 40 JDEB CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc21 35344119 OTKVWPUHWSARNE-UHFFFAOYSA-N 462.553 1.732 30 40 JDEB C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O)C3 141487916 OQPOFZJZPYRNFF-LTSTXGNCSA-N 480.598 1.414 30 40 JDEB biogenic,in-vitro C=C1[C@@]23C(=O)O[C@H](C)[C@]2(O)C(=O)[C@]1(C)C[C@H]1[C@]3(C)[C@H]2O[C@@]1(C)C1=CC(=O)OC(C)(C)[C@@]13O[C@@H]23 253389978 ZKFPZHCUDJBDJO-HALMCUFVSA-N 456.491 1.391 30 40 JDEB biogenic,in-vitro CCOC(=O)CSc1[nH]c(N=C(NC(=O)c2ccccc2)SC)c(C(N)=O)c1C(N)=O 16682861 DIHYHAKRIBETOP-UHFFFAOYSA-N 463.541 1.648 30 40 JDEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1OC 102535591 RINZLHTUKBQGNI-JBCNATCCSA-N 453.495 1.853 30 40 JDEB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1 23389222 OLYAGKSHGPYGSL-HXUWFJFHSA-N 473.551 1.481 30 40 JDEB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4C#N)CC1)(C3)C2 102909691 QTLWNYTXJLJLEF-AYJAPBJVSA-N 470.595 1.866 30 40 JDEB NC(=O)CC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O 12883683 WDROCGVNOVXGFX-CPIUSTHESA-N 468.418 1.245 30 40 JDEB biogenic C=CCn1c(-c2ccccc2Cl)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1=S 503995733 DHIBROSIJCSNEO-AAEZLKGMSA-N 454.936 1.037 30 40 JDEB biogenic C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 2362874 QLXNTLRIDDVZQX-HSZRJFAPSA-N 456.451 1.211 30 40 JDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 14085651 OTZADKGXISECMY-HSZRJFAPSA-N 481.534 1.748 30 40 JDEB C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCOCC 33388468 OMKQKUQUUCRPQT-RDRLOQENSA-N 463.506 1.743 30 40 JDEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 35655268 DANHYGGLDAXQDV-UHFFFAOYSA-N 476.540 1.365 30 40 JDEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O 409410597 YEKWDXQZIWGGDK-UHFFFAOYSA-N 479.580 1.912 30 40 JDEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 12581697 WQTBCQRIGHTXKJ-UHFFFAOYSA-N 453.524 1.609 30 40 JDEB CCOCCC/N=C(\NCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1)NCc1ccc(OC)cc1 58366345 CWSPWDDJDUGDNB-KDURUIRLSA-N 470.636 1.596 30 40 JDEB Cn1c(N)c(C(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)c(=O)n(C)c1=O 16698631 HVIVVWHRLZZICI-UHFFFAOYSA-N 464.503 1.870 30 40 JDEB N=C(N)N/N=C\c1oc(-c2ccc(S(=O)(=O)O)o2)c(-c2ccc(S(=O)(=O)O)o2)c1[N+](=O)[O-] 17214967 YFNWGOKSQBGLEX-ZWSORDCHSA-N 489.400 1.018 30 40 JDEB C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)cc1 40024605 NKJAYVIWBJSZLJ-UHFFFAOYSA-N 464.521 1.859 30 40 JDEB C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C](CCC(=O)O)C(=O)O)cc1 1560410194 ICFOKJVNGLPEPA-AWEZNQCLSA-N 476.473 1.145 30 40 JDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3Sc4ccccc4NC3=O)CC2)cc1 12815752 MJOIFBQYUOVLFG-IBGZPJMESA-N 456.549 1.894 30 40 JDEB C=CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1[C@H]1CCS(=O)(=O)C1 24970540 PIFJXDHVHDKHTJ-ZDUSSCGKSA-N 468.582 1.303 30 40 JDEB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 96031601 YFZPAGQGTNQCRI-RLXHSQCYSA-N 476.497 1.970 30 40 JDEB in-vitro COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC 102691403 GGJDVPMZSQEAGU-JBCNATCCSA-N 453.495 1.853 30 40 JDEB CCCCCN1C(=O)[C@]2(C3=C(O)N=C(N4CCOCC4)NC3=NC(=O)[C@H]2C#N)c2ccccc21 40385310 LSMRYEDWUHQDDY-VOIUYBSRSA-N 462.510 1.601 30 40 JDEB C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)c1 58087495 SMKOJEGLVTYKTL-UHFFFAOYSA-N 471.535 1.355 30 40 JDEB CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C 2326668 UUSILOCDBOORLN-UHFFFAOYSA-N 470.574 1.955 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(C(=O)[C@H]4CCCO4)CC3)nc12 12551121 ODXZQSFOPDKMIF-GOSISDBHSA-N 454.556 1.647 30 40 JDEB CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 9695239 WQPYKCDVDRADNG-XMMPIXPASA-N 454.479 1.851 30 40 JDEB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(Cl)c1OCC(N)=O 14391512 CYOLTSDOVNSYJO-UHFFFAOYSA-N 492.941 1.231 30 40 JDEB N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccc(Cl)cc1 2660056 RDSSUNIOOWLTBB-DLXGWHBTSA-N 457.964 1.976 30 40 JDEB CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C3CCN(Cc4ccccc4)CC3)CN2)cc1 8854193 FKIGNQDPQKFKBT-UHFFFAOYSA-N 470.599 1.764 30 40 JDEB Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1 100632057 LFXDGKWHPSDRCT-UAFMIMERSA-N 454.522 1.949 30 40 JDEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc1OC 12885254 BTZXOLDTESGUPG-MLKOFBSYSA-N 457.435 1.649 30 40 JDEB biogenic COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)c1 4147941 FWMBBODHWVGHBT-VNTMZGSJSA-N 463.523 1.914 30 40 JDEB biogenic,in-vitro C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(C)C(=S)N1C 100499503 WTPFXKNZSIQDFQ-CBSGOVTASA-N 460.606 1.209 30 40 JDEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308401 LWZDDVLAVRENOL-RKWYAUMPSA-N 452.432 1.408 30 40 JDEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1 16971225 BBCUZOZMMPKKJX-IBGZPJMESA-N 460.508 1.867 30 40 JDEB C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)c(OC)c3OC)NC(=O)N2)CC1 67286505 MUYVTJIKBJWSCA-FQEVSTJZSA-N 474.558 1.687 30 40 JDEB C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 1078018564 VCBNPTWPJQLHQN-WGGIDLTHSA-N 464.467 1.156 30 40 JDEB biogenic,in-vitro C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc12 3245507 LGKBUXBFKSQJPF-UHFFFAOYSA-N 470.536 1.608 30 40 JDEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C#N)cc1 21555167 IRBDSJGYPYKWMO-UHFFFAOYSA-N 455.467 1.934 30 40 JDEB CCOC(=O)C1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2cc(C)on2)CC1 23230800 KZTIHZVSLKIUDN-UHFFFAOYSA-N 476.497 1.963 30 40 JDEB COC(=O)CCCn1c(=O)/c(=C/c2ccccn2)s/c1=C(\C#N)C(=O)c1ccc(F)cc1 105046946 XAHLGCWTDYWEFA-JWLINORMSA-N 451.479 1.783 30 40 JDEB C(=N/n1cnnc1)\c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(/C=N/n3cnnc3)cc2)cc1 3164276 MCXDDDJUMICPED-WHQNYTIPSA-N 460.454 1.791 30 40 JDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc12 3442445 JFNWJIHJMZAKJT-UHFFFAOYSA-N 481.538 1.608 30 40 JDEB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 9548570 JYKKZAFUMQEWEV-LLVKDONJSA-N 451.599 1.945 30 40 JDEB C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O 96023887 RSQGPCRWQCUQBR-HLTNFVLASA-N 480.598 1.269 30 40 JDEB biogenic NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3235225 PEVRRPDVLCFVIB-UHFFFAOYSA-N 499.574 1.174 30 40 JDEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2C[C@H](O)COc1ccccc1 8926279 GQJJEPDLUKLMFT-IMQYADFFSA-N 479.453 1.217 30 40 JDEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)c2)c1 69949227 MDXXDBIEBAJQQU-UHFFFAOYSA-N 471.473 1.708 30 40 JDEB Cn1c(=O)c2c(nc(SCC#N)n2Cc2cc3c(cc2Br)OCO3)n(C)c1=O 9409720 GKTCHSJWHZMKGS-UHFFFAOYSA-N 464.301 1.589 30 40 JDEB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34872264 YFNKXIWSOYOWRS-UHFFFAOYSA-N 459.484 1.824 30 40 JDEB C#CCn1/c(=N/C(=O)CSCC(=O)N2CCN(C(=O)OCC)CC2)sc2ccccc21 100825501 NJLOCZSAQDCWOI-XDOYNYLZSA-N 460.581 1.797 30 40 JDEB C=CCn1c(O)c([C@@H]2c3cc(OC)ccc3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O 17027482 DYUOWVJBQWZNPU-AWEZNQCLSA-N 452.423 1.171 30 40 JDEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 409409852 JNAABYHYQWMTTR-UHFFFAOYSA-N 462.484 1.924 30 40 JDEB CCOc1cc(C#N)cc(Br)c1OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 16013746 CGBZRQKLKQBWKZ-UHFFFAOYSA-N 462.260 1.072 30 40 JDEB O=[N+]([O-])c1ccc2c(c1)/C(=N\Nc1ccc(S(=O)(=O)N3CCOCC3)cc1[N+](=O)[O-])C(O)=N2 9544302 MRSQEIWZYRDEQB-UHFFFAOYSA-N 476.427 1.942 30 40 JDEB COc1ccc(OC)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1 13138309 GLVUITVUSCCTTC-WBVCGYLZSA-N 460.508 1.249 30 40 JDEB CC(C)(C)OC(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)ON1C(=O)CCC1=O 141242854 LHFSCSBQQOTTRW-CYBMUJFWSA-N 452.464 1.709 30 40 JDEB