smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nc2ccccc2n(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)c1=O 95467576 CNOKOCNSBXABIQ-UHFFFAOYSA-N 380.408 0.476 30 40 GCEB CCC(=N\NC(=S)NCCN(C)C)/C(C)=N/NC(=S)NCCN(C)C 104201297 CSHPGLSXFRRWIL-KLCVKJMQSA-N 388.611 0.180 30 40 GCEB C=C(C)CN(CC)C(=O)Cn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C 6605059 GUCSMCCTPJOSSE-UHFFFAOYSA-N 384.502 0.945 30 40 GCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 102599260 MLDJITTYCKYBIN-QLXQBBHQSA-N 384.479 0.939 30 40 GCEB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 408718660 QRVUZYFPAQVLHZ-ASKKUZCQSA-N 396.355 0.824 30 40 GCEB C=C1C[C@]23C[C@@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@H](O)[C@H]1[C@@H](O)[C@@H]73 100766263 XGTNTUKODZZCGL-MPZZITRXSA-N 387.476 0.450 30 40 GCEB CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN 11616796 ZRCVYEYHRGVLOC-RYHXONBMSA-N 389.387 0.966 30 40 GCEB in-vitro CCS(=O)(=O)CCN1Cc2ccnn2C[C@@H](Oc2ccc(C#N)cn2)C1 306139540 SZWBJODDMVJYQE-INIZCTEOSA-N 375.454 0.848 30 40 GCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 17027610 MLDJITTYCKYBIN-HJPHCXOUSA-N 384.479 0.939 30 40 GCEB C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc2C1=O 10890333 YDADZMWWFFZRMP-UHFFFAOYSA-N 383.360 0.223 30 40 GCEB C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1)C(=O)O 12531227 KHNQQORVEMGLAJ-CIAFOILYSA-N 398.423 0.939 30 40 GCEB C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(CC(N)=O)nc12 35481506 GEEBCESBWTVHQI-LLVKDONJSA-N 398.423 0.011 30 40 GCEB CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)NCCOc3ccc(C#N)cc3)C[C@@H]12 595528358 RFUCGJBOTYNZHY-XHSDSOJGSA-N 379.438 0.390 30 40 GCEB N#Cc1cc(Br)cnc1N1CCO[C@H](C(=O)N2CCOCC2)C1 1889108893 LLVLNBPBNBTQCZ-ZDUSSCGKSA-N 381.230 0.780 30 40 GCEB C/C(NC(=O)CN1C(=O)CCC1=O)=C1\C(=O)c2ccccc2S(=O)(=O)N1C 9304849 VRVSBDMRSIMWHJ-YBEGLDIGSA-N 391.405 0.000 30 40 GCEB N#CCn1c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)nc2ccccc2c1=O 23074633 KBOFHFQUZGAHNK-QGZVFWFLSA-N 381.436 0.743 30 40 GCEB CC(=O)O[C@@H](C=O)[C@@H]1C[C@@H](OC(C)=O)[C@@H](n2cnc3c(=S)[nH]cnc32)O1 30835762 PNMYYUFNDJFMNN-DDIVZENXSA-N 380.382 0.839 30 40 GCEB C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@H](N4C6)[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@H]73 252448836 XGTNTUKODZZCGL-VGXJVENKSA-N 387.476 0.450 30 40 GCEB biogenic Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[N+]12CCN(CC1)CC2 5267415 WBYKQZJUGVLLRJ-HNNXBMFYSA-O 381.522 0.718 30 40 GCEB C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCO[C@]3(CCOC3)C2)cc1 95457917 HCMNARAIZNGYKH-MAUKXSAKSA-N 378.450 0.666 30 40 GCEB COc1ccccc1OCC#CCNC(=O)C1CCN(S(C)(=O)=O)CC1 90610390 WLVLJJZDAUWMSE-UHFFFAOYSA-N 380.466 0.865 30 40 GCEB C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N\O)c1nonc1N 105454458 IEFSLPWYXUQXQG-BXPGOBPSSA-N 392.332 0.815 30 40 GCEB C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@H](N4C6)[C@@]2(O)[C@H](O)[C@H]1[C@@H](O)[C@H]73 253390580 XGTNTUKODZZCGL-WTCBCXPSSA-N 387.476 0.450 30 40 GCEB O=C1/C(=N\NC(=S)N2CCOCC2)c2ccccc2N1CN1CCOCC1 20436173 ATYOWKQKVDNNMQ-MNDPQUGUSA-N 389.481 0.234 30 40 GCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 101318026 FTJDCXCGFDOJBV-ZXHZEEMVSA-N 384.435 0.663 30 40 GCEB CC(=O)NCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 104847528 YVNIWBQFVQMDND-SNVBAGLBSA-N 389.430 0.314 30 40 GCEB C=CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)NC1=S 225978177 SEQNHNCVLRFEDG-YRNVUSSQSA-N 375.406 0.372 30 40 GCEB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(Cc1ccc(C#N)cc1)CC2 1772595453 YLTKGCZWUMPNKG-HXUWFJFHSA-N 397.523 0.955 30 40 GCEB COC(=O)/C=c1/s/c(=C(\C#N)C(=O)N2CCCCC2)n(-c2ccccc2)c1=O 2231207 HHRAVYBSJNNLJL-IROGVFDJSA-N 397.456 0.539 30 40 GCEB O=C1C=CC(S(=O)(=O)O)=c2cc/c(=C/NNc3cccc4cccnc34)nc21 139853571 AMORWTCQZTVVJV-QBFSEMIESA-N 394.412 0.733 30 40 GCEB C=CCNC(=O)NC(=O)COC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1 10022169 IEIPKEBBCKEIMI-UHFFFAOYSA-N 379.325 0.940 30 40 GCEB CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2cccc(C#N)c2)CC1 35301206 SIDRNKHCGIJCBT-UHFFFAOYSA-N 379.486 0.701 30 40 GCEB CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1CCC2 20647240 FWYBPCMVASTUJX-UHFFFAOYSA-N 399.495 0.398 30 40 GCEB C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1 95449636 ZSXUOSGEOXDQOK-SNVBAGLBSA-N 376.387 0.545 30 40 GCEB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)CC1 225482953 DUVUJINBFBLLRI-CQSZACIVSA-N 393.469 0.390 30 40 GCEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1 298888236 TYUPTSLJJWOTAT-HNNXBMFYSA-N 386.495 0.687 30 40 GCEB CCOC(=O)c1ccc(N/N=C(\C(=O)N2CCN(C)CC2)C(N)=S)cc1 25174062 YXUJTGJEVVHSRU-ZHZULCJRSA-N 377.470 0.691 30 40 GCEB NC(=O)c1ccccc1OCC#CCNC(=O)Cn1cnc2ccccc2c1=O 90743713 VODXLCUKRJLPII-UHFFFAOYSA-N 390.399 0.694 30 40 GCEB COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC(=O)[C@H]1C#N 1588187 GGNYRTMCUTUIKT-BMIGLBTASA-N 376.350 0.223 30 40 GCEB C=CCOC[C@H](O)Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C 4317908 RETKIXIXHDZHDU-CQSZACIVSA-N 391.472 0.378 30 40 GCEB COC1(CNC(=O)C(=O)Nc2ccccc2C#N)CCN(S(C)(=O)=O)CC1 1889221303 DYIJLTOQXLEULP-UHFFFAOYSA-N 394.453 0.054 30 40 GCEB CC[C@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@@H]1CCS(=O)(=O)C1 7384600 QYCHYLVMWKFCJC-SMDDNHRTSA-N 380.470 0.546 30 40 GCEB CN(C)CCCN(C(=O)COc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 78241593 MAXABEBFKOQBPW-MRXNPFEDSA-N 379.482 0.904 30 40 GCEB CCN1CCN(CC#CCOC2CCN(c3ncnc4c3ncn4C)CC2)CC1 1889116292 TWWBIMAQFVASDV-UHFFFAOYSA-N 397.527 0.990 30 40 GCEB N/C(=N/OC(=O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1)c1nonc1N 4188499 MPDYMYSKZGRRTO-QMMMGPOBSA-N 386.290 0.625 30 40 GCEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N/Nc1nnc2c(=O)[nH]c(O)nc2n1 15905860 ZNAFJJMFVDVQNQ-UHFFFAOYSA-N 393.150 0.889 30 40 GCEB COC(=O)c1cn([C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C#N)c4)CO[C@@H]32)nn1 4260878 OZCBMCLEKOJFAB-ZJIFWQFVSA-N 399.363 0.892 30 40 GCEB biogenic,in-vitro C=CCNC(=O)CN1CCN(C(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)CC1 40013159 ZXMMVXKMZMFUIW-UHFFFAOYSA-N 390.396 0.441 30 40 GCEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCC(N2CCS(=O)(=O)CC2)CC1 95466750 PQUBQSMSLMYQMA-INIZCTEOSA-N 396.557 0.912 30 40 GCEB C=CCNC(=O)CN1CCC[C@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1 97101833 YZQQYFPWUAHDLR-HNNXBMFYSA-N 380.489 0.832 30 40 GCEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@]21O 4946607 ADBOAFOIAMBXJT-RSZOLUQQSA-N 376.405 0.803 30 40 GCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cn2cnc3ccccc3c2=O)C1 225798726 YQDGMPPDSHXKNO-ZDUSSCGKSA-N 376.376 0.738 30 40 GCEB C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)N1C 22923460 HOADLWZAKRJASE-ZVDOUQERSA-N 382.508 0.898 30 40 GCEB biogenic,in-vitro CNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC)ccc1-2 823402 HPBUWLYGZVMOJV-UHFFFAOYSA-N 381.435 0.710 30 40 GCEB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1 32808501 LYAAUBJDNJVBPX-UHFFFAOYSA-N 392.397 0.977 30 40 GCEB COC(=O)[C@@]1([C@@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N 6411814 HWZUKVOFTGMOAX-VFVRVIDISA-N 387.417 0.907 30 40 GCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1=O 21593170 IDVGQHZLOPZMHP-UHFFFAOYSA-N 384.348 0.472 30 40 GCEB N#Cc1c(F)cccc1NCCNC(=O)c1cn(CC(=O)N2CCCC2)nn1 58014412 XYECJQYEZNPCAL-UHFFFAOYSA-N 385.403 0.753 30 40 GCEB COc1cc(/C=N/OCC(=O)N[C@H]2CCS(=O)(=O)C2)ccc1OC(F)F 3351552 FKKHUIVWFKFICI-TUVHXFJTSA-N 392.380 0.950 30 40 GCEB COc1cc(C)c(S(=O)(=O)/N=C(/N)NCCC[C@@H](N)C(=O)O)c(C)c1C 2555111 FUSAEZSSVDNYPO-GFCCVEGCSA-N 386.474 0.406 30 40 GCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 5307549 NIZHTXRGPLPNCU-HJPHCXOUSA-N 384.479 0.939 30 40 GCEB CN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 32508450 XGHHCUUISJFUAE-ZIFQFPGJSA-N 377.488 0.628 30 40 GCEB N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCc2ccco2)CC1 35306737 KRUVUJUBDGUWNI-UHFFFAOYSA-N 388.449 0.774 30 40 GCEB COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(Cl)cc2)CC1=O 5348571 DLSQRUNGTQKNQM-NSHDSACASA-N 377.784 0.479 30 40 GCEB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 23451384 KAGVWQMURYHWNP-UHFFFAOYSA-N 395.463 0.910 30 40 GCEB C=CCNC(=S)N1CCN(c2nc3c(C)nn(C)c3c(=O)n2CC)CC1 28559082 CLNZGMNPCAKWON-UHFFFAOYSA-N 375.502 0.641 30 40 GCEB COC(=O)[C@]1([C@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N 6411808 HWZUKVOFTGMOAX-VEVIJQCQSA-N 387.417 0.907 30 40 GCEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(C)cc1 4386239 BCPYTNTUTUGFKQ-AWEZNQCLSA-N 399.451 0.780 30 40 GCEB C=CCNC(=O)NC(=O)COC(=O)CNC(=O)c1ccc(OC(C)C)cc1 8930787 SULXDDZJYLSLDW-UHFFFAOYSA-N 377.397 0.759 30 40 GCEB C[C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@@H](O)C[C@@]1(C)[C@H]2C[C@@H](O)[C@]1(O)C(=O)CO 21981441 VJTSZISYICCWCX-QNXFWJTGSA-N 390.476 0.919 30 40 GCEB CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1cccc2nsnc12 1775973674 XEVMJIQHRFTPTN-UHFFFAOYSA-N 387.450 0.862 30 40 GCEB COc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N2CCOCC2)cc1 12885203 JSOHBJJCZHDNNW-KRWDZBQOSA-N 399.451 0.450 30 40 GCEB N#CCn1c(CN2CCN(CC(=O)N3CCCC3)CC2)nc2ccccc2c1=O 22316785 RYJDMFHBWUBEJD-UHFFFAOYSA-N 394.479 0.660 30 40 GCEB CC(=O)C[C@H]1[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]1([N+](=O)[O-])c1ccccc1C2=O 8868918 HVIDBGGUKKEKKI-KBRIMQKVSA-N 391.336 0.366 30 40 GCEB CCOC(=O)/C(=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)=O 103546833 BBOQTDMKRKKALK-OBGWFSINSA-N 383.426 0.628 30 40 GCEB CCOC(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21 4772869 OXBHMXKLKJFXII-QCBUCWTNSA-N 398.394 0.459 30 40 GCEB O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1OS(=O)(=O)c1ccccc1 1686084 GANIRCGXISYRSI-UHFFFAOYSA-N 384.373 0.693 30 40 GCEB C[C@H]1OC[C@H]2C[C@]3(O1)O[C@@H]3[C@@H](COC[C@@H]1O[C@@H]3CO[C@@H](C)O[C@@]4(C3)O[C@@H]14)O2 104077467 NUCSHLRWJDVAOL-IWEOTMAHSA-N 386.397 0.294 30 40 GCEB C=CCNC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1N 14110728 INPPFSKMEDRQPY-UHFFFAOYSA-N 380.405 0.814 30 40 GCEB CCN1C(=O)C(=CN/N=C2/C(=O)N(C)c3ccccc32)C(=O)N(CC)C1=S 105339111 LOOUVLZPLZHDIR-XSFVSMFZSA-N 385.449 0.836 30 40 GCEB CC1=C2C(=O)C(=O)N(Cc3ccccc3)[C@@]23C(O)(O)c2ccccc2[C@]3(O)O1 3624776 PFBQULVNRKATHH-CTNGQTDRSA-N 379.368 0.637 30 40 GCEB CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@H]1C(=O)N1CCCCO1 575405993 VNMAUVJOINUZOJ-KRWDZBQOSA-N 384.436 0.637 30 40 GCEB N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c1N 5540627 YCVBNENTOZMDIA-JJAZEVLHSA-N 384.417 0.822 30 40 GCEB CN(C)C(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 23103836 JNDNEIZXDQXYNK-UHFFFAOYSA-N 381.392 0.557 30 40 GCEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1OC 101319088 ZPTMXIOJIXEUSM-HICKRZQMSA-N 384.479 0.973 30 40 GCEB CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN 12503271 ZRCVYEYHRGVLOC-ZTVWPAPBSA-N 389.387 0.966 30 40 GCEB in-vitro COc1ccc(C(=O)C[C@@]2(C#N)C(N)=C(C(N)=O)CC2(C#N)C#N)cc1OC 100243371 BARZGJICAFPODO-LJQANCHMSA-N 379.376 0.922 30 40 GCEB C#CCNC(=O)CN1CCOC[C@H]1CNC(=O)C1(c2ccc(F)cc2)CCC1 1615611376 LBULPKUXPNROIU-GOSISDBHSA-N 387.455 0.814 30 40 GCEB N#CC1(NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)CCCC1 23249348 UKUVNUNPWJVSLO-UHFFFAOYSA-N 375.517 0.959 30 40 GCEB CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN 256016454 ZRCVYEYHRGVLOC-VIFPVBQESA-N 389.387 0.966 30 40 GCEB CCS(=O)(=O)CCN1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1 306139541 SZWBJODDMVJYQE-MRXNPFEDSA-N 375.454 0.848 30 40 GCEB CCCCn1c(C)nc2c1/C(=N/NC(=N)N)c1ccccc1/C2=N\NC(=N)N 104392139 ZWLFAKQICPWLJS-GUJRAXHGSA-N 380.460 0.776 30 40 GCEB COCCn1c(=O)/c(=C/c2ccccc2)s/c1=C(\C#N)C(=O)N1CCCC1 105754510 IUUPMRFZSACTED-OJWQNXRASA-N 383.473 0.682 30 40 GCEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@]3(C)[C@]21O 102864333 NFHWFFQENCGSQZ-IRSUDASXSA-N 376.405 0.801 30 40 GCEB C[C@H](C(=O)N(CCC#N)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C 7029224 DGFVKUQZFLXRLV-CYBMUJFWSA-N 380.408 0.942 30 40 GCEB C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2nnc3n2CCC3)cc1 8767563 GJUUGSYVPXJOEP-UHFFFAOYSA-N 375.454 0.961 30 40 GCEB C=CCNC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1cc(OC)ccc1O2 19562150 KITYYEVVDGCWFH-FQEVSTJZSA-N 387.436 0.871 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@H](CC(=O)OC)C2)c1 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C=C(C)Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C 4135216 NRXHCZYYPNYDOK-UFWORHAWSA-N 384.396 0.867 30 40 GCEB C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N\O)c1nonc1N 105454454 IEFSLPWYXUQXQG-SLPSSQAOSA-N 392.332 0.815 30 40 GCEB N#Cc1ccc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 5422626 QZBRUODUMHHIGU-AWEZNQCLSA-N 375.406 0.767 30 40 GCEB C=CCn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)cn23)n(C)c1=O 19201018 VRKHMMMAZXMOMV-UHFFFAOYSA-N 386.456 0.366 30 40 GCEB N#C/C(=N\Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 102949491 MIAKJELIQRHPBR-OEAKJJBVSA-N 399.392 0.434 30 40 GCEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncnc4c3cnn4C)CC2)o1 31530090 FMQOHVTXDTYWAM-UHFFFAOYSA-N 398.452 0.972 30 40 GCEB CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(C#N)cc2)CC1 35269208 PVKGNJGSWXUNDE-UHFFFAOYSA-N 379.486 0.701 30 40 GCEB C=CCOc1ccc(C(=O)N2C[C@H]3OCCN(S(C)(=O)=O)C[C@H]3C2)cc1 1614929720 NMSVSHOKVHENSR-NVXWUHKLSA-N 380.466 0.984 30 40 GCEB NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409355019 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GCEB C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O 9123205 XINFQWFAJGSRAP-KDOFPFPSSA-N 386.364 0.607 30 40 GCEB C=CCn1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O 20760056 KEHQKKNZQJETFS-CQSZACIVSA-N 387.392 0.743 30 40 GCEB biogenic CS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)CC1 575611661 FMRQBWUGTAKEFL-MRXNPFEDSA-N 392.481 0.995 30 40 GCEB C=C1[C@H](O)[C@@]2(O)OC[C@]34[C@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@@]5(C)[C@H]23)OC(=O)C[C@H]14 1857788395 WBBVXGHSWZIJST-LSXIZIBESA-N 376.405 0.086 30 40 GCEB COCCN1C(=O)/C(=C/N/N=C2/C(=O)N(C)c3ccccc32)C(O)=NC1=S 6935177 UFHNBQVTMUIVNB-ZEQSIELKSA-N 387.421 0.571 30 40 GCEB C#CCNC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 8366679 QKQSOBYASOSZIP-UHFFFAOYSA-N 377.422 0.519 30 40 GCEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C(=O)CN2CCOCC2)CC1 22277827 GCYVJLACRQDNOG-QGZVFWFLSA-N 391.516 0.194 30 40 GCEB CN(C[C@H]1COc2ccccc2O1)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 23103854 JUFGEQFWJKGFTI-HNNXBMFYSA-N 396.403 0.515 30 40 GCEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N(CCC#N)CCC#N)C1=O 58180228 BYUBSABZJYQTEE-IBGZPJMESA-N 378.392 0.981 30 40 GCEB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 408718662 QRVUZYFPAQVLHZ-NLDJYOPPSA-N 396.355 0.824 30 40 GCEB CC(=O)O[C@H](C=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](n2cnc3c(=S)[nH]cnc32)O1 36644214 PNMYYUFNDJFMNN-ZVXAKGHKSA-N 380.382 0.839 30 40 GCEB COC(=O)[C@]12[C@@H]3[C@H]4C(=O)C=C[C@H]4[C@H]4[C@H]3[C@H]3[C@@H]1[C@H]1C=CC(=O)[C@@H]1[C@@H]3[C@@]42C(=O)OC 104293515 GVRUNGRGPHJRGA-VKABKHKASA-N 380.396 0.813 30 40 GCEB COC(=O)CN(c1ccc(N/C=C2\C(=O)C=C(C)OC2=O)cc1)S(C)(=O)=O 1547200870 MLLGBFPRQFPIAF-NTEUORMPSA-N 394.405 0.951 30 40 GCEB C=CCn1cnnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 6587153 IXZBYKZDBIJWET-UHFFFAOYSA-N 381.483 0.563 30 40 GCEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@H]1OS(C)(=O)=O 4887147 IREUYWGAJDIEAS-AYCBFJCHSA-N 384.410 0.256 30 40 GCEB C#CCNC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C 32747268 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CNC(=O)c1ccc(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3)=NC2=O)cc1 72401684 FGFGNHJMWWNKCM-LTNVFZTJSA-N 392.419 0.853 30 40 GCEB Cn1ncc(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 11226533 LDHWXHBXDITTCJ-UHFFFAOYSA-N 375.410 0.565 30 40 GCEB Cn1c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc(=O)n(C)c1=O 13779100 IDBWSLIWROIECZ-UHFFFAOYSA-O 380.428 0.425 30 40 GCEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCC(N2CCS(=O)(=O)CC2)CC1 95466751 PQUBQSMSLMYQMA-MRXNPFEDSA-N 396.557 0.912 30 40 GCEB CN(C)S(=O)(=O)N1CCC(CNS(=O)(=O)c2ccc(C#N)cc2)CC1 575615438 HXJFGMPACSYQEY-UHFFFAOYSA-N 386.499 0.355 30 40 GCEB C=CCOC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4318016 LDKLRFQLSPVOLB-CQSZACIVSA-N 385.424 0.599 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1=O 7394493 KZYVFKITGNNNSR-UHFFFAOYSA-N 386.364 0.643 30 40 GCEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)C1 225488343 XTYYAMJKAGNWDB-ZBFHGGJFSA-N 399.451 0.746 30 40 GCEB COCc1cc(C)nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1C#N 1098426 VNEXLRVTNBNJHJ-UHFFFAOYSA-N 386.437 0.843 30 40 GCEB C=CCNS(=O)(=O)c1cc(S(=O)(=O)NCC=C)c(OC)cc1OC 4694522 KMCKPENJUYVUAT-UHFFFAOYSA-N 376.456 0.632 30 40 GCEB N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c1N 5540617 YCVBNENTOZMDIA-MMTVNHQJSA-N 384.417 0.822 30 40 GCEB CCCn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 4816215 VZLCDWXMGWBMTK-UHFFFAOYSA-N 381.396 0.612 30 40 GCEB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)C(C(=O)OC)=C2C(=O)NCCN21 8559070 MGGSLELELYWBTL-LBPRGKRZSA-N 387.392 0.224 30 40 GCEB CC(C)N1C(=O)/C(=N\NC(=S)NCCN2CCOCC2)c2ccccc21 102379805 BEAXQVYEHIXFGE-SILNSSARSA-N 375.498 0.942 30 40 GCEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1 1695694 RSEWNGNFIIXLHN-ZNMIVQPWSA-N 396.421 0.207 30 40 GCEB N=C(N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1nonc1N 9307098 GTVZMDBDEZXBPJ-CNHKJKLMSA-N 375.370 0.508 30 40 GCEB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 28808754 MOFRRKWUNNAPJQ-UHFFFAOYSA-N 381.436 0.520 30 40 GCEB O=C1/C(=N\Nc2ccccc2[N+](=O)[O-])C([C@H](O)[C@H](O)CO)=NN1c1ccccc1 16488447 IWCFLPVQGDNTDH-FOZGOHDBSA-N 399.363 0.480 30 40 GCEB CNC(=O)c1cccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3)=NC2=O)c1 71284932 LPBKBJXXAGPMHM-BFTVFPACSA-N 392.419 0.853 30 40 GCEB O=S1(=O)OCCOS(=O)(=O)[C-]1S(=O)(=O)c1cccc2ccccc12 104190142 NDLQVYVINXBHME-UHFFFAOYSA-N 391.424 0.767 30 40 GCEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)C1 225803548 CJEJIKINQKSFGF-UKRRQHHQSA-N 385.424 0.355 30 40 GCEB CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2ccc(C#N)[nH]2)CC3)CC1 571623985 XBLPOJXGDDIJBK-CQSZACIVSA-N 395.467 0.463 30 40 GCEB CC[C@@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@@H]1CCS(=O)(=O)C1 7384594 QYCHYLVMWKFCJC-BXUZGUMPSA-N 380.470 0.546 30 40 GCEB C=CCNC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 34880069 JHMPABOTFGEIFG-NDENLUEZSA-N 392.481 0.917 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)NC2CCN(CCOC)CC2)c1 58062980 QEIWPYDQUNUXDK-UHFFFAOYSA-N 379.482 0.439 30 40 GCEB N#Cc1ccc(S(=O)(=O)N2C[C@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)cc1 1888928983 AJJMDDTVXIYCIX-HUUCEWRRSA-N 395.448 0.753 30 40 GCEB C#CCn1/c(=N\C(=O)c2ccn(CC)n2)sc2cc(S(N)(=O)=O)ccc21 11696681 IDSGCGDGVOVFMB-FBMGVBCBSA-N 389.462 0.941 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncnc4n[nH]cc34)CC2)CC1 1889151965 FTUNEFFCBGYXJR-UHFFFAOYSA-N 397.483 0.506 30 40 GCEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C 4317983 PTQALXAYQZENEN-CYBMUJFWSA-N 385.424 0.770 30 40 GCEB N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc4c(c3)OCCCO4)c1=O)CCC2 8073992 BGMVRUMUUQHBAK-UHFFFAOYSA-N 382.376 0.628 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CC3)CC2)c1 25168822 PAFJUFHWKSUPKM-UHFFFAOYSA-N 375.450 0.293 30 40 GCEB C=CCn1cnn(CN2CCN(S(=O)(=O)c3cccnc3)CC2)c1=S 25483809 QPBONTMBBXREGM-UHFFFAOYSA-N 380.499 0.959 30 40 GCEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 118934891 RORUGVXGZMMYON-MEHMZKOBSA-N 378.465 0.752 30 40 GCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5322426 WWSYAGSLCCZIMI-UXCNFHJLSA-N 398.462 0.385 30 40 GCEB C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1C 22923434 UACNCVARFPNXQI-NSHGMRRFSA-N 386.471 0.728 30 40 GCEB biogenic,in-vitro N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCCC2 5537116 UKPICPQZFRGKQT-UTSKFRMZSA-N 380.466 0.721 30 40 GCEB N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 19961462 KMMSURQQFBYBCI-STQMWFEESA-N 396.363 0.738 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(Cl)c3c(c2)OCO3)c1=O 24711647 PTBRWCBKSGAQLR-UHFFFAOYSA-N 377.784 0.974 30 40 GCEB N#CC1(NC(=O)CN2CCN(Cc3cc(=O)n4ccccc4n3)CC2)CCCC1 29522117 BRBSZODDLPANEA-UHFFFAOYSA-N 394.479 0.765 30 40 GCEB C[C@H]1OC[C@@H]2C[C@]3(O1)O[C@H]3[C@H](COC[C@H]1O[C@H]3CO[C@H](C)O[C@@]4(C3)O[C@H]14)O2 104077471 NUCSHLRWJDVAOL-LYQITLDUSA-N 386.397 0.294 30 40 GCEB N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F 5366423 UNOUGOYATRRLGG-UHFFFAOYSA-N 379.316 0.058 30 40 GCEB C=CCN1C(=O)c2ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc2C1=O 14162460 FRWPNTSMFWDYSW-AWEZNQCLSA-N 388.376 0.693 30 40 GCEB N#Cc1cccc(S(=O)(=O)N(CCCC(=O)O)[C@H]2CCS(=O)(=O)C2)c1 575424121 SAMNKRHXWGDGAS-ZDUSSCGKSA-N 386.451 0.601 30 40 GCEB C=CCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 36007334 JAIOSHYNPQGGMX-ZDUSSCGKSA-N 384.527 0.801 30 40 GCEB N/N=C1/c2cc(NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21 5521223 MTPHVQREUPWONM-FXBPSFAMSA-N 376.438 0.053 30 40 GCEB C=CCOC[C@@H](O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C 4318009 QQYQNECASAQGPG-NSHDSACASA-N 375.385 0.192 30 40 GCEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1 5460417 PIJQBUHWCOSEBC-MFCZKXCZSA-N 398.394 0.459 30 40 GCEB Cn1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2(C#N)CC2)cc1 580450687 OEXSGIDDPSTHDM-UHFFFAOYSA-N 394.478 0.838 30 40 GCEB C=CCOC[C@H](O)Cn1c(NCCCOC(C)C)nc2c1c(=O)[nH]c(=O)n2C 4317996 QDBZYUCPLDHIQU-CYBMUJFWSA-N 395.460 0.214 30 40 GCEB N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=N\NC(N)=S)/C1=N/NC(N)=S 25585361 KIGYCYUGRCUVAQ-INKXIKNWSA-N 380.415 0.022 30 40 GCEB COc1cc(/C=N/Nc2nn[nH]n2)ccc1OS(=O)(=O)c1ccc(F)cc1 408973965 RWTQTKWNYSZOOL-RQZCQDPDSA-N 392.372 1.561 30 40 GCEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCOCC1 32579337 TZBVJGHBWOFLNG-UHFFFAOYSA-N 391.453 0.938 30 40 GCEB CN1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2ccc(C#N)[nH]2)CC3)CC1 571623984 XBLPOJXGDDIJBK-AWEZNQCLSA-N 395.467 0.463 30 40 GCEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 6659827 ZFWYSPSSMZZVEA-IDBBVVAKSA-N 379.419 0.930 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2c3ccccc3C[C@@H]2C)c1=O 7394468 SEDNPAORBLCVNN-AWEZNQCLSA-N 382.420 0.522 30 40 GCEB Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5955338 UICFNXTWPBWFNJ-GCSSGZNBSA-N 378.406 0.630 30 40 GCEB CCN1CCC[C@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1 40387180 RQWPWYXKRHKCQM-AWEZNQCLSA-N 381.502 0.634 30 40 GCEB Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1 35360861 FXBIMQYXEPFYJA-CVEARBPZSA-N 388.453 0.819 30 40 GCEB CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccccc3C#N)CO[C@H]12 4235784 MCVLXJDSQYSLSJ-CTHBEMJXSA-N 381.410 0.117 30 40 GCEB biogenic,in-vitro CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 5327857 TVZHDVCTOCZDNE-BKVIYUTGSA-N 382.409 0.096 30 40 GCEB CC(C)CN1C(=O)C(=O)C2=C(c3ccoc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 3624763 LJYUVJXUAUECML-FPOVZHCZSA-N 397.383 0.823 30 40 GCEB C=CCNC(=O)NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11071305 FBWQDVIRXXLMBJ-CYBMUJFWSA-N 387.440 0.694 30 40 GCEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2C)cc1 8685955 JBZGAVNCUDCXAL-AQTBWJFISA-N 396.498 0.947 30 40 GCEB CCCCCCCCn1c(N(CCO)CCO)nc2c1c(=O)[nH]c(=O)n2C 101461684 FMKATIDHRLJDLY-UHFFFAOYSA-N 381.477 0.575 30 40 GCEB N#Cc1ccc(COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 5422620 QZBRUODUMHHIGU-CQSZACIVSA-N 375.406 0.767 30 40 GCEB C=CCNC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 11241184 FFHVAHQRAQFQSE-UHFFFAOYSA-N 393.488 0.846 30 40 GCEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 101316470 LNNZUJFFDZATMU-IJZWUNAWSA-N 393.446 0.926 30 40 GCEB Cn1c(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(C#N)c(=O)n(C)c1=O 11085209 AXALIMHVTUGVOF-CYBMUJFWSA-N 383.456 0.658 30 40 GCEB Nc1ncnc2c1c(C#CCNC(=O)C(F)(F)F)cn2[C@@H]1CC[C@H](CO)O1 197223873 WUXCPWCITSUNMX-MNOVXSKESA-N 383.330 0.713 30 40 GCEB O=C1Oc2ccccc2C(=O)/C1=C\NCCn1c(=O)c(=O)[nH]c2ccccc21 1547200815 IMFCWRCVZNVPFQ-ACCUITESSA-N 377.356 0.965 30 40 GCEB O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@@H]2CO2)cc(C(=O)OC[C@H]2CO2)c1 104940744 UNTJEZNVLMAXQI-SOUVJXGZSA-N 378.333 0.353 30 40 GCEB C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 6068005 LJGWPGVRXUUNAG-UJXAPRPESA-N 376.449 0.528 30 40 GCEB in-vitro COCc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(N2CCOCC2)n1 67219911 BWOIPJSDSDDAAK-UHFFFAOYSA-N 383.408 0.737 30 40 GCEB N#Cc1ccc(CN2C(C(N)=O)=NC3=NS(=O)(=O)c4ccccc4N32)cc1 69741272 XUAUOPNSHHIWEZ-UHFFFAOYSA-N 380.389 0.738 30 40 GCEB C=CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1 9491453 JMNSGUFKLFBMTC-UHFFFAOYSA-N 393.454 0.202 30 40 GCEB CNS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1 40051046 ZBUNKHLEIOUGJY-UHFFFAOYSA-N 385.449 0.824 30 40 GCEB CSCC[C@@H](NC(C)=O)C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225485309 HTVZEIKQBZEIMG-UONOGXRCSA-N 377.470 0.976 30 40 GCEB N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575425501 ZFIFZSMFQGDHDH-SJORKVTESA-N 392.458 0.911 30 40 GCEB Cc1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5325065 FIGVCOOFOHSRGH-UXCNFHJLSA-N 398.462 0.698 30 40 GCEB CCCN1C(=O)/C(=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 26965462 YLDKVZLKWOHGAL-VVLNONDKSA-N 380.495 0.799 30 40 GCEB Cn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 96099666 JBIRUSHIRZOAKQ-UHFFFAOYSA-N 395.466 0.314 30 40 GCEB C[C@H]1OC[C@H]2C[C@]3(O1)O[C@H]3[C@H](COC[C@H]1O[C@H]3CO[C@H](C)O[C@@]4(C3)O[C@H]14)O2 104077480 NUCSHLRWJDVAOL-RPLBEFTESA-N 386.397 0.294 30 40 GCEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 14916173 UJWWYGLMGLHFGS-ZDUSSCGKSA-N 382.442 0.592 30 40 GCEB N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 39404046 YVUJAGJKXPYIHZ-QWHCGFSZSA-N 380.452 0.876 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 13557541 VPMKBOMZGJOIGP-SXLZIHSGSA-N 384.479 0.939 30 40 GCEB CC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1 71788260 WNMFDDLILCORIX-AWEZNQCLSA-N 376.365 0.622 30 40 GCEB N#Cc1ccnc(N2C[C@@H]3CN(C4=NS(=O)(=O)c5ccccc54)C[C@@H]3C2)n1 1888940410 BXXGAYVNMMMNGZ-BETUJISGSA-N 380.433 0.865 30 40 GCEB C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(C)c(C)c1 23078451 GJQFIEUMNVITLZ-UHFFFAOYSA-N 379.482 0.899 30 40 GCEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 6658708 HMRPWESBXVOMKC-NKCPDTNGSA-N 393.446 0.973 30 40 GCEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1 2702010 AUVYUIOWHDYPHP-CYBMUJFWSA-N 385.424 0.472 30 40 GCEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 5267413 WBYKQZJUGVLLRJ-OAHLLOKOSA-O 381.522 0.718 30 40 GCEB C=CCNc1nnc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1 11526388 MKNHAFMQWGGWKL-ZETCQYMHSA-N 382.471 0.479 30 40 GCEB Cn1c(N2CCCC[C@H]2CNC(=O)c2ccccc2)c(C#N)c(=O)n(C)c1=O 72310238 CVYQZQOILMXGOA-HNNXBMFYSA-N 381.436 0.745 30 40 GCEB CCN(CC(=O)NCc1cccs1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O 7385047 LJWZXICWLPUUQG-UHFFFAOYSA-N 387.465 0.958 30 40 GCEB COc1ccc(N/N=C2/Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C2=O)cc1 12574626 SJSSHZWZFOFZCL-XDHOZWIPSA-N 386.393 0.614 30 40 GCEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO 48047545 SEKYBDYVXDAYPY-LJUVLZPASA-N 376.449 0.528 30 40 GCEB O=S(=O)(N=C1NCN(Cc2ccncc2)CN1)c1cccc2nsnc12 40387458 QXXGTZMWKIGFLW-UHFFFAOYSA-N 389.466 0.741 30 40 GCEB Cc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312390 FJXLFEHVGZSKPN-OCWZUINPSA-N 398.462 0.698 30 40 GCEB COc1nc(N/N=C/c2cccc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1 408718223 CKVRGXUBQCZOHK-CXUHLZMHSA-N 375.345 0.777 30 40 GCEB Cn1c(=O)c2ncn(CC(=O)Nc3sc4c(c3C#N)CCCC4)c2n(C)c1=O 679462 FIQXXYGMFJFEFX-UHFFFAOYSA-N 398.448 0.884 30 40 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Cc1nc(N2CCN(C(=O)C(=O)NC[C@@H](C)O)CC2)c(C#N)c2c1CCCC2 20649396 NXQWJGCYHWECNC-CYBMUJFWSA-N 385.468 0.286 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnc(-c3ccc(OC)cc3)o2)c1=O 29590412 YDFQZELQUCTJDY-UHFFFAOYSA-N 397.391 0.651 30 40 GCEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1 2702007 AUVYUIOWHDYPHP-ZDUSSCGKSA-N 385.424 0.472 30 40 GCEB C=CCn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 6813472 JNAMKUBVNOQHQU-UHFFFAOYSA-N 379.380 0.388 30 40 GCEB COCCn1cnc2c(N3C[C@@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)ncnc21 1888913289 AVIOUBCBPZGRMV-ZIAGYGMSSA-N 391.439 0.707 30 40 GCEB CC(C)CN1C(=O)C(=O)C2=C(c3ccoc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 3624768 LJYUVJXUAUECML-TZIWHRDSSA-N 397.383 0.823 30 40 GCEB O=C1N=C(O)/C(=N\Nc2nc3nonc3nc2Nc2ccc(F)cc2)C(=O)N1 38199771 CQCOLLLCVCMBDG-UHFFFAOYSA-N 385.275 0.870 30 40 GCEB CCOc1cc(/C=N\NC(=S)NC)ccc1OCC(=O)N1CCOCC1 409208621 CXQLFVHKUFIXEH-ODLFYWEKSA-N 380.470 0.751 30 40 GCEB CC(=O)O[C@@H]1C[C@H]([C@H](C=O)OC(C)=O)O[C@@H]1n1cnc2c(=S)[nH]cnc21 30835767 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C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCC(=O)O 2313779 KJXBVPVAFADUSR-UHFFFAOYSA-N 376.390 0.801 30 40 GCEB Cn1c(N)c(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c(=O)n(C)c1=O 27788760 DUGLJWWKQRPVIA-UHFFFAOYSA-O 380.428 0.251 30 40 GCEB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(C#N)CC3)c2)CC1 41316602 BSBVTVLQYJWYAD-UHFFFAOYSA-N 376.482 0.998 30 40 GCEB CON=C(C(=O)NC1=C([O])N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 1560407702 VOYSTTJMXWTWQO-LLVKDONJSA-N 382.403 0.149 30 40 GCEB COCCn1cnc2c(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@@H]4C3)ncnc21 1888913287 AVIOUBCBPZGRMV-KBPBESRZSA-N 391.439 0.707 30 40 GCEB O=c1c(/C=N/N[C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12 5610115 SKRBPWYZKPHLEO-ONDHQXCVSA-N 389.481 0.795 30 40 GCEB CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1 100038334 LMSSVYYPSBHSLA-CYBMUJFWSA-N 395.455 0.624 30 40 GCEB O=C1/C(=N/N[C@H]2CS(=O)(=O)C[C@@H]2O)c2ccccc2N1Cc1ccccc1 84539045 OIFZVVBMBNWYPJ-INPOVBKVSA-N 385.445 0.685 30 40 GCEB CC1=CC(=O)/C(=C/Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)C(=O)O1 1547203758 ZXFKZWCWJXFMBD-BUYRESAOSA-N 390.417 0.929 30 40 GCEB C=C[C@H](C)[C@@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C(=O)OC 95459606 DPNPPYYRJNMLLF-MGPLVRAMSA-N 377.353 0.800 30 40 GCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1 5307551 NIZHTXRGPLPNCU-QPRSIOOTSA-N 384.479 0.939 30 40 GCEB C[C@@H]1O[C@@]12C[C@@H](C)[C@@](C)(O)C(=O)OCC1=CCN(C)CC[C@@H](OC2=O)C1=O 4082247 CZQLULNMKQAIQL-GFRIEMEDSA-N 381.425 0.221 30 40 GCEB biogenic CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(=O)n(CC#N)nc12 48989207 RRDJEMCGHKWFHI-UHFFFAOYSA-N 388.815 0.903 30 40 GCEB COC(=O)c1ccc(CON/C(=N/C(C)=O)c2nonc2NC(C)=O)cc1 18024289 WMXQXFVKPHHVTC-UHFFFAOYSA-N 375.341 0.829 30 40 GCEB CN(C)CCn1cc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cn1 58156314 DKLCSTHUBCGNQH-UHFFFAOYSA-N 390.469 0.889 30 40 GCEB CNC(=O)N(O)[C@H]1N(/N=C2\CCCc3c2no[n+]3[O-])C(=S)SC1(C)C 15134468 FHKUGWKPAKBREV-MIJYTDESSA-N 386.459 0.817 30 40 GCEB C=CCNC(=O)CN1CCN(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1 22915195 LGMJPPDLTPEYTP-UHFFFAOYSA-N 399.495 0.437 30 40 GCEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 29165077 NNJBBMGSLJYMFA-UHFFFAOYSA-N 379.402 0.488 30 40 GCEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)c1 77264677 OQUWELAMJKLRDJ-QRVBRYPASA-N 387.461 0.755 30 40 GCEB biogenic,in-vitro COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 101318029 FTJDCXCGFDOJBV-OTLCOXHYSA-N 384.435 0.663 30 40 GCEB C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(=O)OCC)n(C)c1=O 10387104 SIJMRUCNFOZAIH-GFCCVEGCSA-N 388.428 0.793 30 40 GCEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 33843205 HUWHDSWKOJKFSR-SVLXIWKNSA-N 376.405 0.662 30 40 GCEB CCN1CCC[C@@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1 40387178 RQWPWYXKRHKCQM-CQSZACIVSA-N 381.502 0.634 30 40 GCEB Cc1ncn(CC(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)c(=O)c1C 2298207334 QRARWBQLIJCQHB-CALCHBBNSA-N 378.436 0.722 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2cccs2)c1=O 24094938 SVJUZTUVWYJOKE-GFCCVEGCSA-N 376.438 0.483 30 40 GCEB CCOC(=O)c1c(/N=C2\S/C(=C/C(=O)OC)C(=O)N2C)ncn1CC(C)=O 8695014 PNCZRECIRKYNGK-BVBLYCKNSA-N 394.409 0.898 30 40 GCEB Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(C)c2=O)c(C)c1 96851458 PKMSESJDOHPDAS-IJKLSFDZSA-N 383.473 0.426 30 40 GCEB CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCCS(C)(=O)=O 202747492 MBIQMZFNHJRXDX-UHFFFAOYSA-N 399.274 0.981 30 40 GCEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@@H]1OS(C)(=O)=O 4887150 IREUYWGAJDIEAS-KARBZBNUSA-N 384.410 0.256 30 40 GCEB O=c1c(/C=N/N[C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12 5610118 SKRBPWYZKPHLEO-BXUJETTOSA-N 389.481 0.795 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 1889117823 QLKICAFJCHZDSG-UHFFFAOYSA-N 377.514 0.999 30 40 GCEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(N)=O)c1 409364542 YKOGNZCRHLYMDX-UHFFFAOYSA-N 381.392 0.914 30 40 GCEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNC(=O)C2CC2)CC1 24557760 NCRJZBXWXUYPRB-UHFFFAOYSA-N 390.465 0.307 30 40 GCEB CN(C)/C=N\CCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 100104262 HSDLXEWLNTXWRH-UYRXBGFRSA-N 375.477 0.404 30 40 GCEB C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)O)[C@H](O)[C@H]1C(=C)CO 252463612 IMMCRIJMXKHWHH-XRLWNKCISA-N 396.436 0.186 30 40 GCEB biogenic,in-vitro O=C(/C=N/O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N/O)c2)c1 6828786 KJASZASMMSSLCU-UHFFFAOYSA-P 386.412 0.539 30 40 GCEB CCC(=N\NC(=S)NCCN(C)C)/C(C)=N\NC(=S)NCCN(C)C 104201292 CSHPGLSXFRRWIL-MGYAYREDSA-N 388.611 0.180 30 40 GCEB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 408974635 FTNWEMPUMGRGRK-DICRZQGBSA-N 396.355 0.824 30 40 GCEB Cc1nn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)c(C#N)c1C 7442367 PHAKDZHZUQJGLD-UHFFFAOYSA-N 388.449 0.801 30 40 GCEB COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(Cl)c(C)c2)CC1=O 8559089 HIPAHDMRQQTQLF-LBPRGKRZSA-N 391.811 0.787 30 40 GCEB C=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC(=O)OC)n(C)c1=O 10335866 LMPKAAWDCMPKKT-UHFFFAOYSA-N 388.428 0.478 30 40 GCEB Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1 35360859 FXBIMQYXEPFYJA-HZPDHXFCSA-N 388.453 0.819 30 40 GCEB CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C[C@@H]3CCCO3)CN2)cc1 19330258 MBMXSFRAQOVAEJ-AWEZNQCLSA-N 381.458 0.279 30 40 GCEB CC(=O)O[C@H](C=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(=S)[nH]cnc32)O1 230074870 PNMYYUFNDJFMNN-MYQWFSQQSA-N 380.382 0.839 30 40 GCEB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 408718661 QRVUZYFPAQVLHZ-DICRZQGBSA-N 396.355 0.824 30 40 GCEB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCCC1 5427383 UYIISNOIUDGSSH-GFCCVEGCSA-N 379.438 0.827 30 40 GCEB C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)C1=O 5362919 LLLXHXGPCARCHG-UHFFFAOYSA-N 386.408 0.321 30 40 GCEB C=CCN(CC=C)C(=O)COC(=O)Cn1cc(Br)c(=O)[nH]c1=O 6851361 AKIHFVOJUYDBCD-UHFFFAOYSA-N 386.202 0.043 30 40 GCEB CCn1c(=O)/c(=C\c2ccccc2F)s/c1=C(/C#N)C(=O)N1CCOCC1 103573441 VNEHBRHWYSIZHC-HLRPOYKGSA-N 387.436 0.431 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 102663518 JIZACJJSFIEAHV-VQHFGOKKSA-N 398.462 0.706 30 40 GCEB COc1ccc(/C=c2\s/c(=C(\C#N)C(N)=O)n(-c3ccccc3)c2=O)cc1 16956975 SRSAIPYNGCOONN-FNCPIBMASA-N 377.425 0.896 30 40 GCEB N#CCCNC(=O)CSc1nnc(N2CCOCC2)n1CC(F)(F)F 58209199 HYMLIXPVICFWHN-UHFFFAOYSA-N 378.380 0.799 30 40 GCEB C=CCN1C(=O)/C(=N\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S 5690862 JUUUFCZJAUFPRI-STZFKDTASA-N 398.448 0.682 30 40 GCEB O=C(COc1ccc(Cl)cc1Cl)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 95696874 KYRDTQYXTFNURV-SECBINFHSA-N 398.176 0.846 30 40 GCEB C#CC(C)(C)NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC 2601358 KFKKPPHCCNOGAS-UHFFFAOYSA-N 391.497 0.854 30 40 GCEB Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5955339 UICFNXTWPBWFNJ-UYJHQMFVSA-N 378.406 0.630 30 40 GCEB C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(N)=O)nc12 35481507 GEEBCESBWTVHQI-NSHDSACASA-N 398.423 0.011 30 40 GCEB C=C[C@@H](C)[C@@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C(=O)OC 95459607 DPNPPYYRJNMLLF-QLJPJBMISA-N 377.353 0.800 30 40 GCEB COCCCN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 30874642 AOXAJRQEMKPPEF-UHFFFAOYSA-N 391.291 0.940 30 40 GCEB C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@]3(C)[C@]21O 102864339 NFHWFFQENCGSQZ-WABKRBSYSA-N 376.405 0.801 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2c3ccccc3C[C@H]2C)c1=O 7394467 SEDNPAORBLCVNN-CQSZACIVSA-N 382.420 0.522 30 40 GCEB N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575425495 ZFIFZSMFQGDHDH-DLBZAZTESA-N 392.458 0.911 30 40 GCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 101318494 NIZHTXRGPLPNCU-OVZRNVPMSA-N 384.479 0.939 30 40 GCEB CC(C)C[C@H]([C@@H](C#N)C(=O)N1CCOCC1)[C@H](C#N)C(=O)N1CCOCC1 238882104 CIQQWYMXGRUYHK-OSYLJGHBSA-N 376.457 0.646 30 40 GCEB CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)C[C@H](O)C4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C]2O 1560408850 YLMBUQMWCGAGRY-GQBPWXDPSA-N 375.397 0.617 30 40 GCEB CS(=O)(=O)N/N=C1\C=C/C(=N/NS(C)(=O)=O)CCc2ccc(cc2)CC1 104098507 ZPINNLQTTUFDCI-ZALFIBFNSA-N 398.510 0.932 30 40 GCEB O=C(O)CCCNC(=O)C[C@H]1S/C(=N/N=C/c2ccccc2O)NC1=O 4291877 GENFDQSXVYCDEC-KBSHCFNASA-N 378.410 0.685 30 40 GCEB CCCCN1C(=O)C(=O)C2=C(c3ccoc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 3624833 TZPHHAZAWQHYOR-CTNGQTDRSA-N 397.383 0.967 30 40 GCEB C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57[C@@H]2[C@H](O)[C@@H]1[C@@H](O)[C@]3(O)[C@H]7N4C6 253390578 XGTNTUKODZZCGL-UXMTUTANSA-N 387.476 0.450 30 40 GCEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310871 NEKHEDNFGWJMRP-CLPFFNAISA-N 384.435 0.389 30 40 GCEB Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5955342 UICFNXTWPBWFNJ-CQJMVSDSSA-N 378.406 0.630 30 40 GCEB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N[C@](C)(C#N)C1CC1 7985392 SGKIZUXXOKMDAP-MRXNPFEDSA-N 381.410 0.308 30 40 GCEB C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 13118371 GNFTWPCIRXSCQF-UJXAPRPESA-N 378.465 0.752 30 40 GCEB world COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1 7985393 SGKIZUXXOKMDAP-INIZCTEOSA-N 381.410 0.308 30 40 GCEB CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101315078 SKWQDQANQFDSJZ-SQSAGOEHSA-N 377.488 0.628 30 40 GCEB C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C1CC1 34887230 UMBORRYUTPTEDT-GOSISDBHSA-N 394.472 0.940 30 40 GCEB CNS(=O)(=O)C[C@H]1CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 598994543 AHNURIUKUHTCFU-HNNXBMFYSA-N 380.470 0.908 30 40 GCEB CCOc1ccc(NC(=O)[C@H]2CC(=O)C(C(=O)OC)=C3C(=O)NCCN32)cc1 4736652 FKHUTGVGSSXPCU-CYBMUJFWSA-N 387.392 0.224 30 40 GCEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)C1 225803584 CJEJIKINQKSFGF-DZGCQCFKSA-N 385.424 0.355 30 40 GCEB C=CCn1c(=O)/c(=C/c2cccc(C)c2)s/c1=C(/C#N)C(=O)N1CCOCC1 14137559 RARFJCZRSKOYQD-FEGWUIOZSA-N 395.484 0.766 30 40 GCEB Cc1cc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n2ncnc2n1 32533808 OUFOXUQCIODCSR-UHFFFAOYSA-N 383.437 0.815 30 40 GCEB C=C[C@@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)O)[C@H](O)[C@@H]1C(=C)CO 35271742 IMMCRIJMXKHWHH-VRCAPQLRSA-N 396.436 0.186 30 40 GCEB biogenic,in-vitro CO[C@@H]1CCN(c2ncc(S(=O)(=O)NCC#CCO)cc2C(F)(F)F)C1 1615053426 SNDLFLXBZIZGTF-LLVKDONJSA-N 393.387 0.600 30 40 GCEB CCn1c(=O)/c(=C\c2ccccc2OC)s/c1=C(/C#N)C(=O)N1CCOCC1 103573489 XJEJQPOAGJHIOU-QOUINGLLSA-N 399.472 0.300 30 40 GCEB C=CCOC[C@H](O)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4318020 MQWQTMQZNQRFHX-OAHLLOKOSA-N 399.451 0.641 30 40 GCEB COC(=O)/C=C1/S/C(=N/C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC1=O 9045299 LIELRVFMFKXPRE-XAPLUZPNSA-N 387.373 0.474 30 40 GCEB CC(C)CC([C@H](C#N)C(=O)N1CCOCC1)[C@H](C#N)C(=O)N1CCOCC1 3269582 CIQQWYMXGRUYHK-IRXDYDNUSA-N 376.457 0.646 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@H](CC)c2ccccc2)c1=O 23297479 YGPJBINHZKLEGU-INIZCTEOSA-N 398.463 0.854 30 40 GCEB C=C[C@]12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC 4666830 ICAOSGOAKOHEDF-LJQANCHMSA-N 389.360 0.553 30 40 GCEB COc1ccc2nc(/C=N/Nc3nc4c(c(=O)n(C)c(=O)n4C)n3C)ccc2c1 4812864 DHTKCZQFAQTYOF-KEBDBYFISA-N 393.407 0.974 30 40 GCEB CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)NC(=O)N[C@@H]1CC 31757858 KNWDXWGFWKWRLC-LLVKDONJSA-N 375.341 0.537 30 40 GCEB C=CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 4569397 BAZCVUATXJDNRL-ZDUSSCGKSA-N 381.454 0.267 30 40 GCEB CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@@H]1C(=O)N1CCCCO1 575406026 VNMAUVJOINUZOJ-QGZVFWFLSA-N 384.436 0.637 30 40 GCEB NC(N)=NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1 18206614 GWGMPAPKEJIMBI-RYUDHWBXSA-N 382.829 0.671 30 40 GCEB NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 103686022 KAADPWIOJORBEB-GFCCVEGCSA-N 377.353 0.154 30 40 GCEB COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)cc1 4320169 CACNFWPMLYUITC-GJHHCYNMSA-N 386.412 0.649 30 40 GCEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 4861400 GSICEAGXINKKFW-ZDUSSCGKSA-N 376.442 0.365 30 40 GCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1=O 10853698 WPTSRVVMHAMNQV-UHFFFAOYSA-N 399.798 0.774 30 40 GCEB CCn1c(=O)/c(=C/c2cccc(OC)c2)s/c1=C(/C#N)C(=O)N1CCOCC1 97996329 ZNAUXPLRRMWVSY-XXNLHLTISA-N 399.472 0.300 30 40 GCEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)CN(C)S(=O)(=O)c1ccccc1 95451142 ZEXBTRBGPRBGLP-UHFFFAOYSA-N 390.469 0.575 30 40 GCEB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 408974636 FTNWEMPUMGRGRK-NLDJYOPPSA-N 396.355 0.824 30 40 GCEB CN(C)S(=O)(=O)c1ccc(OCCn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1 25056778 ORUJDTMAXLQQKD-UHFFFAOYSA-N 392.393 0.957 30 40 GCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)C1 225803566 CJEJIKINQKSFGF-HIFRSBDPSA-N 385.424 0.355 30 40 GCEB Nc1nc2[nH]cc(CCc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2c(=O)[nH]1 72399637 POQOVMMTVGBBJQ-UHFFFAOYSA-N 395.375 0.839 30 40 GCEB in-vitro N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575425500 ZFIFZSMFQGDHDH-IRXDYDNUSA-N 392.458 0.911 30 40 GCEB CC(=O)NCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 22758838 FNHXHCUUFURSDW-UHFFFAOYSA-N 378.454 0.211 30 40 GCEB N/C(=N\OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1 8986213 IAEMUCWYNCYBSP-UHFFFAOYSA-N 390.421 0.580 30 40 GCEB COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1OC 9576865 ZPTMXIOJIXEUSM-UVNAGWBKSA-N 384.479 0.973 30 40 GCEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 101316469 LNNZUJFFDZATMU-JYVMPSJGSA-N 393.446 0.926 30 40 GCEB C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccc(NS(C)(=O)=O)cc1 5909477 FZSNAAHOLQDIBA-OUZNOSRWSA-N 384.439 0.844 30 40 GCEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(N)=O 409405446 HDASQQWAQUWKCV-MWDDYTRKSA-N 399.403 0.709 30 40 GCEB N#CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 95393517 CHXCEQMIVBCSAS-UHFFFAOYSA-N 398.872 0.593 30 40 GCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 101318025 FTJDCXCGFDOJBV-AIXVTDCESA-N 384.435 0.663 30 40 GCEB Nc1ncnc2c1c(C#CCNC(=O)C(F)(F)F)cn2[C@@H]1CC[C@@H](CO)O1 197223896 WUXCPWCITSUNMX-QWRGUYRKSA-N 383.330 0.713 30 40 GCEB Cn1c(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C#N)c(=O)n(C)c1=O 32869664 SHBFMXZAORURNX-UHFFFAOYSA-N 380.408 0.440 30 40 GCEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 14015533 AVEZAVMVLNWKNN-MRXNPFEDSA-N 380.426 0.082 30 40 GCEB C=CCNc1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cs1 9633110 KNVHTMDUMYMEJZ-UHFFFAOYSA-N 384.439 0.709 30 40 GCEB CC(C)c1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1CCCC2 20649334 IFEFOMSWEMNIIH-UHFFFAOYSA-N 399.495 0.713 30 40 GCEB COc1cc(C#N)ccc1OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23043495 HUFFZPBPFUJWTE-OAHLLOKOSA-N 393.465 0.277 30 40 GCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1=O 23103886 PIZYBDRXHXDQFJ-UHFFFAOYSA-N 395.419 0.121 30 40 GCEB CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2c(C#N)cnn2C)c(OC)c1 95945727 CBKYVWZOWDHASM-UHFFFAOYSA-N 399.454 0.863 30 40 GCEB CCOC(=O)c1c(NN=C2C(=O)NC(=O)NC2=O)sc(C(=O)OC)c1C 1788279 IFOJHWFVKNFQLZ-UHFFFAOYSA-N 382.354 0.154 30 40 GCEB C=CCOC[C@@H](O)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4318019 MQWQTMQZNQRFHX-HNNXBMFYSA-N 399.451 0.641 30 40 GCEB CC[C@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@H]1CCS(=O)(=O)C1 7384608 QYCHYLVMWKFCJC-FZMZJTMJSA-N 380.470 0.546 30 40 GCEB COC(=O)/C=C1/S/C(=N/C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NC1=O 9045293 LIELRVFMFKXPRE-LBTPYSACSA-N 387.373 0.474 30 40 GCEB COc1ccccc1[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nccn1C 12629243 DLDSQEKPGNOLDJ-HNNXBMFYSA-N 380.408 0.899 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2ccc(F)cc2)c1=O 31584694 NTABMVZHWNGYCG-CQSZACIVSA-N 377.372 0.123 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3nccnc3C#N)CC2)CC1 1889125023 SWIHJLLJXZXSJK-UHFFFAOYSA-N 382.468 0.501 30 40 GCEB CN(C)N=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21 6590776 MFZASMRMIXGERP-UHFFFAOYSA-N 380.451 0.276 30 40 GCEB CCC(=N/NC(=S)NCCN(C)C)/C(C)=N\NC(=S)NCCN(C)C 104201294 CSHPGLSXFRRWIL-BKHHGCLFSA-N 388.611 0.180 30 40 GCEB N#Cc1ncn(CCNC(=O)N2C[C@@H]3Oc4c(F)ccc(F)c4O[C@@H]3C2)n1 579945241 BZQANRLHVGPJEM-TXEJJXNPSA-N 376.323 0.662 30 40 GCEB C=CCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1ccc(S(N)(=O)=O)cc1 100204763 LKQITTCRZGCEME-KMJMQOOCSA-N 396.494 0.978 30 40 GCEB CCOC(=O)C[N+]1(C[C@H](O)COC[C@@H]2COc3ccccc3O2)CCOCC1 2692830 ANXDJYLOKHZOAX-DLBZAZTESA-N 396.460 0.614 30 40 GCEB C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@]2(O)C(=O)CO 11592695 GFNANZIMVAIWHM-LBCOYRJHSA-N 394.439 0.621 30 40 GCEB Cn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1=O 35421818 ALHGSFRRCAGSJE-UHFFFAOYSA-N 375.410 0.503 30 40 GCEB C=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(S(N)(=O)=O)ccc21 100874897 CTBNOQNWVXFKII-ICFOKQHNSA-N 381.435 0.852 30 40 GCEB C=CCN(CC=C)C(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 4495242 SSYSCHZPEBKKMY-UHFFFAOYSA-N 391.449 0.859 30 40 GCEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1OC 101319082 ZPTMXIOJIXEUSM-ORBBTBDKSA-N 384.479 0.973 30 40 GCEB CCCCN(C(=O)Cn1ccnc1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 89954710 CYCCNIIKFOOWQR-UHFFFAOYSA-N 387.444 0.676 30 40 GCEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C(=O)CN2CCOCC2)CC1 22277833 GCYVJLACRQDNOG-KRWDZBQOSA-N 391.516 0.194 30 40 GCEB O=C(ON1C(=O)CCC1=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 103671830 SWMOLZCYFJSCBY-UHFFFAOYSA-N 384.385 0.834 30 40 GCEB Cc1cc(C)cc(N(CCC#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 7064703 WQSKGNNUAHDOCZ-UHFFFAOYSA-N 394.435 0.997 30 40 GCEB CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3cccnc3)CN2)cc1 19330349 JHLFTNQIMKESDM-UHFFFAOYSA-N 388.453 0.695 30 40 GCEB CCOc1cc(/C=N/NC(=S)NCCOC)ccc1OCC(=O)N(C)C 6299770 VXJUMPHWCASWOC-YBFXNURJSA-N 382.486 0.997 30 40 GCEB C=CCOC[C@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 4317911 LRUQFQONRGTXAG-CQSZACIVSA-N 391.472 0.742 30 40 GCEB CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)ON1C(=O)CCC1=O 101375064 UOZRVCVNMNWNCU-INIZCTEOSA-N 388.380 0.787 30 40 GCEB CCOC(=O)C[N+]1(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)CCOCC1 2692832 ANXDJYLOKHZOAX-IAGOWNOFSA-N 396.460 0.614 30 40 GCEB C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N)cc1 33960861 QEOUIEPCDYWUGX-ZVHZXABRSA-N 398.471 0.963 30 40 GCEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)N3CCOCC3)CC2)cs1 225424651 KSCBBMYUZXMEHY-UHFFFAOYSA-N 378.498 0.944 30 40 GCEB biogenic,in-vitro C=CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 32504445 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COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC(=O)[C@H]1C#N 1588186 GGNYRTMCUTUIKT-MEBBXXQBSA-N 376.350 0.223 30 40 GCEB C#CCn1c(=NC(=O)c2ccn(C)n2)sc2cc(S(N)(=O)=O)ccc21 245170805 XHAWCFMMHZENIW-UHFFFAOYSA-N 375.435 0.458 30 40 GCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccccc2N2CCCC2=O)c1=O 23149731 NPLCOPDFPXHMNF-UHFFFAOYSA-N 393.403 0.982 30 40 GCEB N#Cc1ccnc(N2C[C@H]3CN(C4=NS(=O)(=O)c5ccccc54)C[C@@H]3C2)n1 1888940416 BXXGAYVNMMMNGZ-CHWSQXEVSA-N 380.433 0.865 30 40 GCEB C#CCNC(=O)COC(=O)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C 32747266 GQGIFAGVSMXTHK-OAHLLOKOSA-N 386.857 0.936 30 40 GCEB N#Cc1ccc(N2C[C@H](C(=O)N3CC[C@@H](CO)[C@@H](O)C3)CC2=O)cc1Cl 590750392 OBOCNPYBGWFLDK-ZENOOKHLSA-N 377.828 0.766 30 40 GCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 5322332 FTJDCXCGFDOJBV-NBFUNFGWSA-N 384.435 0.663 30 40 GCEB C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCC(C)=O)C1=O 12390931 MBBBYQWUNWDKGL-UHFFFAOYSA-N 395.437 0.859 30 40 GCEB C=CCNS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 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C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C 4357576 FPFDJGCHEJCPCL-MRXNPFEDSA-N 395.481 0.459 30 40 GCEB C=CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC 4813267 VIGJJJPQPGXKRP-RGVLZGJSSA-N 398.423 0.990 30 40 GCEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 101317987 ZFWYSPSSMZZVEA-NPIBRGRTSA-N 379.419 0.930 30 40 GCEB COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)CN2CCN(c3ccccc3)CC2)c1 60358199 LIUKGGZTSZEIAT-IBGZPJMESA-N 396.447 0.690 30 40 GCEB CSCC[C@H](NC(C)=O)C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225485273 HTVZEIKQBZEIMG-KBPBESRZSA-N 377.470 0.976 30 40 GCEB C#CCNC(=O)CCNC(=O)c1cc(C(C)C)nc2c1c(=O)[nH]c(=O)n2CCC 62580935 FLDXLASUEYKICA-UHFFFAOYSA-N 399.451 0.488 30 40 GCEB CC1(C)OC[C@@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2O1 5732837 UOKMAGUCFVZMFP-QNWHQSFQSA-N 375.355 0.537 30 40 GCEB C[N+]12CC[C@]34C5=CC(=O)C(=O)C=C5[N+]5(C)C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@@H]45 103835624 ZNJAJTZZENYXJL-AZIWTUPZSA-N 394.471 0.888 30 40 GCEB C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)O)[C@H](O)[C@@H]1C(=C)CO 35271750 IMMCRIJMXKHWHH-XILPYWAXSA-N 396.436 0.186 30 40 GCEB biogenic,in-vitro C=CCN1CCN(C(=O)c2snc3c(=O)n(CCCC)c(=O)[nH]c23)CC1 49409858 GBRFPWIVVKXUHF-UHFFFAOYSA-N 377.470 0.890 30 40 GCEB C#CCNC(=O)CN1CCOC[C@@H]1CNC(=O)C1(c2ccc(F)cc2)CCC1 1615611377 LBULPKUXPNROIU-SFHVURJKSA-N 387.455 0.814 30 40 GCEB Cn1c(N2CCC(C(=O)NCc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 12749890 LIOGQFBSQIWQLD-UHFFFAOYSA-N 381.436 0.488 30 40 GCEB CC(=O)O[C@H]1C[C@H]([C@@H](C=O)OC(C)=O)O[C@@H]1n1cnc2c(=S)[nH]cnc21 36644212 PNMYYUFNDJFMNN-RSQPEXBXSA-N 380.382 0.839 30 40 GCEB COC(=O)/C=c1/s/c(=C(/C#N)C(=O)N2CCCCC2)n(-c2ccccc2)c1=O 2231211 HHRAVYBSJNNLJL-PNGQTJDWSA-N 397.456 0.539 30 40 GCEB CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCN2CCOCC2)cc1 77100533 YFKAIBLPUBAJDY-UHFFFAOYSA-N 378.494 0.863 30 40 GCEB CC(C)[C@@]1(O)[C@H](O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@]2(C)[C@]32O[C@H]2[C@H]1O)C(=O)OC4 256413973 DYVDZVMUDBCZSA-ITNXINHCSA-N 378.421 0.058 30 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C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O 12489800 XCNQJYBQNRLOFL-IEWDOMPSSA-N 388.468 0.147 30 40 GCEB biogenic,in-vitro CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 408974637 FTNWEMPUMGRGRK-OLPIVMHESA-N 396.355 0.824 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H]2CCOc3ccccc32)c1=O 19318014 BDNUWODHIOFNIB-HNNXBMFYSA-N 398.419 0.184 30 40 GCEB N#Cc1c2n(c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)c1=O)CCC2 32884535 RMWKTUCGBAXIFL-UHFFFAOYSA-N 379.420 0.177 30 40 GCEB C[C@@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 5427630 DAYMKBAXHVONRC-CYBMUJFWSA-N 379.438 0.638 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1 5307558 NIZHTXRGPLPNCU-XJFZTKQQSA-N 384.479 0.939 30 40 GCEB Cn1ncc2c(=O)n(CC(=O)N3CCN([C@H](C#N)c4ccccc4)CC3)cnc21 10278993 RBJVKTGTTIZGET-QGZVFWFLSA-N 391.435 0.539 30 40 GCEB Cn1c(=O)c2c(ncn2CC(=O)OCc2cn3ccccc3c2C#N)n(C)c1=O 14728650 XKNOTYDHEQQCPR-UHFFFAOYSA-N 392.375 0.301 30 40 GCEB CN(C)S(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2C#N)CC1 575615034 DRWMYQOEZWBTAI-UHFFFAOYSA-N 393.469 0.131 30 40 GCEB CC1=C2C(=O)C(=O)N(Cc3ccccc3)[C@@]23C(O)(O)c2ccccc2[C@@]3(O)O1 3624774 PFBQULVNRKATHH-TZIWHRDSSA-N 379.368 0.637 30 40 GCEB C=CCn1c(=O)c2c(nc(N/N=C/c3ccc(O)c(OC)c3)n2C)n(C)c1=O 4370941 CMOMHMZLGKHOJN-VXLYETTFSA-N 384.396 0.780 30 40 GCEB CN(C)[C@@H](C/N=C(\O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccs1 22759690 MASFXYMGHVEVEH-NSHDSACASA-N 390.469 0.755 30 40 GCEB C#CCNC(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O 30879142 WNNKOFDXHKQZFB-ACRUOGEOSA-N 385.508 0.852 30 40 GCEB biogenic,in-vitro C=CCNC(=O)CN1CCN(C(=O)CCn2ccc3ccn(C)c3c2=O)CC1 1888921953 QLADRXPOBLUJOH-UHFFFAOYSA-N 385.468 0.177 30 40 GCEB CS(=O)(=O)OC[C@@H]1OC(Cc2ccccc2)O[C@@H]1COS(C)(=O)=O 104387027 ATLNXIYGNNADJH-PBWFPOADSA-N 380.440 0.292 30 40 GCEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1 2341195 VUGNRGCRPFLEAW-UHFFFAOYSA-N 378.439 0.171 30 40 GCEB CC(=O)O[C@H](C=O)[C@@H]1C[C@H](OC(C)=O)[C@H](n2cnc3c(=S)[nH]cnc32)O1 105729513 PNMYYUFNDJFMNN-KIGUWFBYSA-N 380.382 0.839 30 40 GCEB Cc1nnc2c(N3CCC(OCC#CCN4CCN(C)CC4)CC3)nccn12 1888866785 QDTRZUDLGXGKJR-UHFFFAOYSA-N 383.500 0.669 30 40 GCEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1 22735000 BDAANLFLEFYGBV-FQEVSTJZSA-N 399.539 0.776 30 40 GCEB C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCCC1 5427374 UYIISNOIUDGSSH-LBPRGKRZSA-N 379.438 0.827 30 40 GCEB C=C(C)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 6186039 SGJXEZLNDRGTSM-UHFFFAOYSA-N 393.407 0.778 30 40 GCEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1 25210042 MXRQCIOHHNQLAY-UHFFFAOYSA-N 396.517 0.297 30 40 GCEB C=C(C(=O)O[C@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO 253953373 ZTDFZLVUIVPZDU-XMTFNYHQSA-N 378.421 0.954 30 40 GCEB biogenic,in-vitro CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1(C#N)CCCCC1 16048368 MLOJWTGNYGVDFM-UHFFFAOYSA-N 392.847 0.772 30 40 GCEB N#Cc1ccc(S(=O)(=O)N2CCO[C@H](C(=O)O)C2)cc1Br 573682826 BYZLUWDBAXYEFQ-NSHDSACASA-N 375.200 0.795 30 40 GCEB CSCC[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225485370 HTVZEIKQBZEIMG-ZIAGYGMSSA-N 377.470 0.976 30 40 GCEB COCCn1cnc2c(N3C[C@@H]4CN(c5nccnc5C#N)C[C@@H]4C3)ncnc21 1888913320 LRJVDSFUSKGPCX-OKILXGFUSA-N 391.439 0.707 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncncc3F)CC2)CC1 1889116542 DTZINAMEFFZXLB-UHFFFAOYSA-N 375.448 0.769 30 40 GCEB COc1nc(C)nc(N(C)/C(O)=N/S(=O)(=O)c2ccccc2C(=O)O)n1 26893058 BQZXUHDXIARLEO-UHFFFAOYSA-N 381.370 0.626 30 40 GCEB in-vitro CC(=O)C[C@@H]1[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@]1([N+](=O)[O-])c1ccccc1C2=O 100128748 HVIDBGGUKKEKKI-RRQGHBQHSA-N 391.336 0.366 30 40 GCEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1 4611593 RSEWNGNFIIXLHN-RRFJBIMHSA-N 396.421 0.207 30 40 GCEB in-vitro C=CCNC(=O)CN1CCN(C(=O)c2nn(CC)c(=O)c3ccccc23)CC1 53309410 MLECWPJUJWVNNV-UHFFFAOYSA-N 383.452 0.476 30 40 GCEB CCn1c(=O)/c(=C\c2sccc2C)s/c1=C(/C#N)C(=O)N1CCOCC1 103573556 CWYQNUMJOGFSKI-ZUQDMDKYSA-N 389.502 0.662 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H]2CCOc3ccccc32)c1=O 19318011 BDNUWODHIOFNIB-OAHLLOKOSA-N 398.419 0.184 30 40 GCEB N#Cc1c(F)cc(CNC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1F 556803239 XQYZHBMWMAFJEK-RRCSTGOVSA-N 375.331 0.615 30 40 GCEB N#Cc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 575424178 SUWXDKZSVMNNMY-LSDHHAIUSA-N 384.479 0.915 30 40 GCEB C=CCn1c(=O)/c(=C/c2ccccn2)s/c1=C(\C#N)C(=O)NCc1ccco1 89914003 ZCXINYNZUCRRFT-FNCPIBMASA-N 392.440 0.903 30 40 GCEB C#CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 521396471 HOTQOSWKWIOADA-UHFFFAOYSA-N 375.450 0.293 30 40 GCEB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)CCC#N)cc1 7735774 GFRSCOCALNWAPE-UHFFFAOYSA-N 397.453 0.669 30 40 GCEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 14015530 AVEZAVMVLNWKNN-INIZCTEOSA-N 380.426 0.082 30 40 GCEB CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 23103852 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GCEB O=C(c1ccccc1)C1(Br)S(=O)(=O)OCCOS1(=O)=O 1633787 PSTCPFUETPIAFN-UHFFFAOYSA-N 385.213 0.624 30 40 GCEB CC(=O)OC[C@@]12C[C@H](O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 5327852 TVZHDVCTOCZDNE-DMPCJOICSA-N 382.409 0.096 30 40 GCEB N#CCCN(CCC#N)C(=O)CSc1nnc(C2CC2)n1CCC(N)=O 23364207 RRGJKUWRVYIXIZ-UHFFFAOYSA-N 375.458 0.779 30 40 GCEB CC(C)[C@]1(O)[C@H](O)[C@@H]2O[C@@]23[C@]2(O[C@H]2C[C@H]2C4=C(CC[C@]23C)C(=O)OC4)[C@@H]1O 256413985 DYVDZVMUDBCZSA-LXTKQPIGSA-N 378.421 0.058 30 40 GCEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 6658709 HMRPWESBXVOMKC-BAPHUIKESA-N 393.446 0.973 30 40 GCEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(OC)nc(OC)n1 31515348 PELUGJARGQUTRZ-UHFFFAOYSA-N 397.369 0.390 30 40 GCEB in-vitro Cc1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5325054 FIGVCOOFOHSRGH-FGQLKYCASA-N 398.462 0.698 30 40 GCEB CN(C)[S@](=O)(O)=C1C=CC(=NC(=O)CN2C(=O)C(=O)c3ccccc32)C=C1 409416002 NMIXZPMVNXCVTF-UHFFFAOYSA-N 387.417 0.716 30 40 GCEB C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(Cl)s1 24831925 AKGQQDLDFARWJZ-UHFFFAOYSA-N 391.902 0.997 30 40 GCEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 101316473 LNNZUJFFDZATMU-XWEBQWQXSA-N 393.446 0.926 30 40 GCEB C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 4429264 SXQQMCLQCSKJNC-OBYCQNJPSA-N 396.455 0.845 30 40 GCEB biogenic,in-vitro C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 118934890 RORUGVXGZMMYON-PGEDGCKMSA-N 378.465 0.752 30 40 GCEB COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1OC 9576861 ZPTMXIOJIXEUSM-KUJMMLPBSA-N 384.479 0.973 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(F)cn3)CC2)CC1 1889116585 OXNBOAZYWUODJJ-UHFFFAOYSA-N 375.448 0.769 30 40 GCEB CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)S(=O)(=O)c1ccccc1 1722387 KGDNQNLBOYTYDO-LBPRGKRZSA-N 386.469 0.171 30 40 GCEB CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 101324796 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N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 6659825 ZFWYSPSSMZZVEA-FOZPNHHWSA-N 379.419 0.930 30 40 GCEB C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N 16609567 IEFSLPWYXUQXQG-VYFBNZFESA-N 392.332 0.815 30 40 GCEB C[C@]12CC(=O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 83291942 BCHHPSBWEQCAPG-WTCKOWDJSA-N 376.449 0.961 30 40 GCEB N#CCN(CC#N)S(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 95947879 KPUOKLVVQVQXNY-UHFFFAOYSA-N 396.372 0.565 30 40 GCEB Cc1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21 101312034 TUYSECQAIQBFJR-NOTNZGAASA-N 398.462 0.698 30 40 GCEB C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 7321875 JPHQRKGSPMSPKR-ZIAGYGMSSA-N 394.449 0.391 30 40 GCEB CCOc1nc(NC)nc(N/C(O)=N/S(=O)(=O)c2ccccc2C(=O)O)n1 21984182 IRLGCAJYYKDTCG-UHFFFAOYSA-N 396.385 0.725 30 40 GCEB C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@]3(C)[C@]21O 102864343 NFHWFFQENCGSQZ-ODPHWLHKSA-N 376.405 0.801 30 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O=C1C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@@H]([C@@H]1C(=O)Nc1ccccc1)[C@@H]2[N+](=O)[O-] 104157334 XHSOXHMCESBUHM-ISGRIPCHSA-N 390.308 0.607 30 40 GCEB CN(C)[C@H](C/N=C(\O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccs1 22759694 MASFXYMGHVEVEH-LLVKDONJSA-N 390.469 0.755 30 40 GCEB C=CCOC[C@@H](O)Cn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 7425549 IUKCSXXHSHEKGU-ZDUSSCGKSA-N 377.445 0.223 30 40 GCEB C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22228136 ZPXJCYKMAFYRFJ-UHFFFAOYSA-N 379.482 0.822 30 40 GCEB Cn1c(NC[C@@H](c2cccs2)N2CCOCC2)c(C#N)c(=O)n(C)c1=O 40024848 SORRIESTAWDSSL-ZDUSSCGKSA-N 375.454 0.503 30 40 GCEB C[C@H](C#N)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCn3nccc32)cc1 585091369 NDVRVCNXLNAMRZ-GFCCVEGCSA-N 395.466 0.530 30 40 GCEB C/C=C/Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 6014687 QEVMRKVKFHNRSM-ONEGZZNKSA-N 379.380 0.768 30 40 GCEB CS(=O)(=O)c1ccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)cc1 1525459090 CZZADIRVJRZPLX-UHFFFAOYSA-N 375.410 0.774 30 40 GCEB CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 27656055 TVZHDVCTOCZDNE-XENOPVEXSA-N 382.409 0.096 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1cccc(OC)c1 102671968 MLDJITTYCKYBIN-BKJYESAMSA-N 384.479 0.939 30 40 GCEB C=CCNC(=O)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1 5944277 ZPUDEUXPUYTHJV-LBPRGKRZSA-N 382.804 0.995 30 40 GCEB C=CCNC(=S)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 7011486 JHMPABOTFGEIFG-UDWIEESQSA-N 392.481 0.917 30 40 GCEB CN(C)CCN1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 96202833 JPFNDOAOWIZGPG-UHFFFAOYSA-N 376.482 0.733 30 40 GCEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12 5081956 HUWHDSWKOJKFSR-LPXFZUPBSA-N 376.405 0.662 30 40 GCEB CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 23103824 MNERYEHPUIJCPD-UHFFFAOYSA-N 393.403 0.980 30 40 GCEB O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@@H]2CO2)cc(C(=O)OC[C@@H]2CO2)c1 104940738 UNTJEZNVLMAXQI-KKUMJFAQSA-N 378.333 0.353 30 40 GCEB N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC(=O)c3ccccc3)c12 5395948 RVFBQHNKRJTPKA-JQZVDIJISA-N 395.375 0.167 30 40 GCEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(C)cc1 4386238 BCPYTNTUTUGFKQ-CQSZACIVSA-N 399.451 0.780 30 40 GCEB Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(C#N)cc2)c1=O 32682547 PEYJQSMCELYWMZ-UHFFFAOYSA-N 382.424 0.630 30 40 GCEB Cn1c(NC[C@H](c2cccs2)N2CCOCC2)c(C#N)c(=O)n(C)c1=O 40024849 SORRIESTAWDSSL-CYBMUJFWSA-N 375.454 0.503 30 40 GCEB Cn1c(/C=C2\CS(=O)(=O)c3ccccc3C2=O)nc2c1c(=O)[nH]c(=O)n2C 48333070 SIUYKXBSYXNOKP-VQHVLOKHSA-N 386.389 0.014 30 40 GCEB N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 19961470 KMMSURQQFBYBCI-OLZOCXBDSA-N 396.363 0.738 30 40 GCEB C=CCn1c(=O)/c(=C\c2ccc(F)cc2)s/c1=C(/C#N)C(=O)N1CCOCC1 96793323 PJNRIWOWGKNNQX-ZOUWJBNWSA-N 399.447 0.597 30 40 GCEB CN(C)c1nc(CNS(=O)(=O)c2ccc(C#N)cc2)nc(N2CCCC2)n1 575605565 BUQJANRNZFGHDJ-UHFFFAOYSA-N 387.469 0.888 30 40 GCEB Cc1ncn(CC(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)c(=O)c1C 2298207336 QRARWBQLIJCQHB-IRXDYDNUSA-N 378.436 0.722 30 40 GCEB COc1cc(C#N)ccc1OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 15354887 GGQACRHBQWDBBM-UHFFFAOYSA-N 389.433 0.952 30 40 GCEB COC(=O)CCN(C)S(=O)(=O)NCc1nc(-c2cccc(C#N)c2)c[nH]1 95986244 SSONHUSNQNVTEX-UHFFFAOYSA-N 377.426 0.778 30 40 GCEB C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57[C@@H]2[C@H](O)[C@@H]1[C@@H](O)[C@]3(O)[C@@H]7N4C6 252695262 XGTNTUKODZZCGL-WVHONIGESA-N 387.476 0.450 30 40 GCEB biogenic CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C[C@H]3CCCO3)CN2)cc1 19330260 MBMXSFRAQOVAEJ-CQSZACIVSA-N 381.458 0.279 30 40 GCEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@@H](O)[C@H](O)[C@H](O)CO 4743039 BBUHQVMMBBHAFA-QQGDVQBRSA-N 394.464 0.994 30 40 GCEB C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@@H](OC(C)=O)C[C@@]57[C@H](N4C6)[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@H]73 252448837 XGTNTUKODZZCGL-VIOPWRLVSA-N 387.476 0.450 30 40 GCEB biogenic Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1 13566134 FXBIMQYXEPFYJA-HOTGVXAUSA-N 388.453 0.819 30 40 GCEB N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c1N 5540623 YCVBNENTOZMDIA-UTXMOHQDSA-N 384.417 0.822 30 40 GCEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccc(S(N)(=O)=O)cc1 218571773 MCQXVHVROYKMMK-UHFFFAOYSA-N 383.433 0.923 30 40 GCEB CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC 4813152 VNUDUHUNIMKPBM-VXLYETTFSA-N 386.412 0.824 30 40 GCEB COC(=O)c1sccc1NC(=O)C(=O)NCCCc1n[nH]c(N)c1C#N 95461270 YPCAJOWBEQLZPY-UHFFFAOYSA-N 376.398 0.399 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 101318027 FTJDCXCGFDOJBV-GLKFGQSQSA-N 384.435 0.663 30 40 GCEB CCOc1cc(/C=N/n2c(S)nnc(C)c2=O)ccc1OCC(=O)N(C)C 102976757 CXJQYMJVQFFPQR-GIJQJNRQSA-N 391.453 0.983 30 40 GCEB C[C@@H](C#N)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCn3nccc32)cc1 585091370 NDVRVCNXLNAMRZ-LBPRGKRZSA-N 395.466 0.530 30 40 GCEB Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1C=O 1563988 CQVKMVQRSNNAGO-UHFFFAOYSA-N 379.456 0.566 30 40 GCEB investigational C=C(C)CNC(=S)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 36847257 FILSCPGDVZTZAZ-UHFFFAOYSA-N 383.543 0.574 30 40 GCEB N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)cc1 1888928982 AJJMDDTVXIYCIX-GJZGRUSLSA-N 395.448 0.753 30 40 GCEB C[C@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccc2c(c1)OCO2 7862748 JZDARVRVAZVUBZ-NSHDSACASA-N 382.376 0.434 30 40 GCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6658831 NEKHEDNFGWJMRP-MRMLTLRBSA-N 384.435 0.389 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@@H](CC)c2ccccc2)c1=O 23297482 YGPJBINHZKLEGU-MRXNPFEDSA-N 398.463 0.854 30 40 GCEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCN(S(C)(=O)=O)CC1 24782180 QKAUXOLJTIQKHF-UHFFFAOYSA-N 381.502 0.840 30 40 GCEB N/C(=N/OC(=O)C[C@@H](NC(=O)C(F)(F)F)c1ccccc1)c1nonc1N 4188496 MPDYMYSKZGRRTO-MRVPVSSYSA-N 386.290 0.625 30 40 GCEB COc1cc(=O)n(C)cc1C(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888866737 AYXHXUZASPNLHR-HUUCEWRRSA-N 379.420 0.869 30 40 GCEB CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 71788043 YVNIWBQFVQMDND-JTQLQIEISA-N 389.430 0.314 30 40 GCEB in-vitro CC(C)[C@]1(O)[C@H](O)[C@@H]2O[C@]23[C@]2(C)CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]23[C@@H]1O 256413981 DYVDZVMUDBCZSA-KUOQEUSJSA-N 378.421 0.058 30 40 GCEB COc1ccc(N/N=C2\Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C2=O)cc1 100852777 SJSSHZWZFOFZCL-UNOMPAQXSA-N 386.393 0.614 30 40 GCEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(=O)OC)nnc12 3297234 OEYJCKUXZBMJAN-UHFFFAOYSA-N 387.421 0.612 30 40 GCEB C=CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C 4569652 AJTGWZKGWBVERI-OAHLLOKOSA-N 379.482 0.875 30 40 GCEB CN(C)S(=O)(=O)c1ccc(=O)n(C[C@@H](O)COc2ccc(C#N)cc2)c1 8708985 AEBFFFRFJQPFCT-CQSZACIVSA-N 377.422 0.410 30 40 GCEB Nc1ncnc2c1c(C#CCNC(=O)C(F)(F)F)cn2[C@H]1CC[C@H](CO)O1 197223885 WUXCPWCITSUNMX-GHMZBOCLSA-N 383.330 0.713 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)c1 25393655 FCZMJGHVILBQNQ-QGZVFWFLSA-N 393.509 0.685 30 40 GCEB O=S(=O)(N=C1NCN(Cc2ccccn2)CN1)c1cccc2nsnc12 40387455 JSXINESLSVAULB-UHFFFAOYSA-N 389.466 0.741 30 40 GCEB CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 104144869 MCDJAMMIINNDNH-KYZVSKTDSA-N 392.460 0.504 30 40 GCEB C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/CO)C[C@]1(O)CO[C@@H]3C=C(C)[C@H]2[C@@H]31 257527047 QWNQZWRFKIHTPL-FQGRAFMNSA-N 376.405 0.661 30 40 GCEB biogenic O=C1/C(=N/N[C@@H]2CS(=O)(=O)C[C@@H]2O)c2ccccc2N1Cc1ccccc1 84539043 OIFZVVBMBNWYPJ-KZVNXDFXSA-N 385.445 0.685 30 40 GCEB C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O 9123204 XINFQWFAJGSRAP-RDTXWAMCSA-N 386.364 0.607 30 40 GCEB CCN(C[C@H]1COc2ccccc2O1)C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O 32883676 YFCPAUXGQDQDNR-HNNXBMFYSA-N 398.419 0.590 30 40 GCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5322425 WWSYAGSLCCZIMI-SDGVZRARSA-N 398.462 0.385 30 40 GCEB C=CCn1c(N/N=C/c2cccc(OC)c2O)nc2c1c(=O)n(C)c(=O)n2C 4135220 YBRJNSDTIZDPAC-VXLYETTFSA-N 384.396 0.780 30 40 GCEB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)Cn2cnc(C#N)n2)cc1 12810190 MTOGMKXANMPMLL-UHFFFAOYSA-N 376.442 0.497 30 40 GCEB C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N 16609565 IEFSLPWYXUQXQG-JPPOUJTBSA-N 392.332 0.815 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2ccc(F)cc2)c1=O 31584698 NTABMVZHWNGYCG-AWEZNQCLSA-N 377.372 0.123 30 40 GCEB C=CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 32504442 YHGMYAPFCFPGCQ-HKLAFJFVSA-N 389.499 0.794 30 40 GCEB N#Cc1cc(C(=O)N2CCCC[C@H]2CNS(N)(=O)=O)cnc1C(F)(F)F 597739927 YTVMJCSVTFPSQA-NSHDSACASA-N 391.375 0.760 30 40 GCEB C/C(=N/N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc(NS(C)(=O)=O)cc1 5909466 FZSNAAHOLQDIBA-FSKGUYTJSA-N 384.439 0.844 30 40 GCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1OC 13557543 VPMKBOMZGJOIGP-SWHNUFMDSA-N 384.479 0.939 30 40 GCEB O=C1/C(=N/N[C@@H]2CS(=O)(=O)C[C@H]2O)c2ccccc2N1Cc1ccccc1 17920456 OIFZVVBMBNWYPJ-FRFRHKSJSA-N 385.445 0.685 30 40 GCEB CC(=O)N1CCc2cc(NC(=O)Cn3c(=O)c(C#N)cn(C4CC4)c3=O)ccc21 23103848 VBGAVECCBTWEAQ-UHFFFAOYSA-N 393.403 0.764 30 40 GCEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 37471590 WNUDOABBBLJGTE-AWEZNQCLSA-N 395.481 0.455 30 40 GCEB C[C@](C#N)(NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)C1CC1 34887298 FRTJDWFGSWVBPZ-WIYYLYMNSA-N 398.463 0.779 30 40 GCEB COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC(=O)[C@@H]1C#N 1588184 GGNYRTMCUTUIKT-ZUZCIYMTSA-N 376.350 0.223 30 40 GCEB C=CCNC(=O)NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 5944280 ZPUDEUXPUYTHJV-GFCCVEGCSA-N 382.804 0.995 30 40 GCEB NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@@H]1O2 100520871 YBDDQEKCHZFQOA-VGMIJLBHSA-N 379.833 0.869 30 40 GCEB C#CCn1c(=NC(=O)c2ccn(CC)n2)sc2cc(S(N)(=O)=O)ccc21 244975155 IDSGCGDGVOVFMB-UHFFFAOYSA-N 389.462 0.941 30 40 GCEB CCn1c(=O)/c(=C\c2ccccc2C)s/c1=C(/C#N)C(=O)N1CCOCC1 103573344 XYXSYBFVFHREPL-ZOUWJBNWSA-N 383.473 0.600 30 40 GCEB COCc1cc(C)n(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N 409411719 KLVYFPJFJNCAEM-UHFFFAOYSA-N 390.421 0.461 30 40 GCEB CCOC(=O)Cc1csc(/N=C(\O)CN(C)[C@@H]2CCS(=O)(=O)C2)n1 32819271 YVWMDOYQFADQHI-LLVKDONJSA-N 375.472 0.956 30 40 GCEB C=C(C)CN(CC)C(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21 18998570 FUQRFYLWVFUMLA-UHFFFAOYSA-N 398.261 0.621 30 40 GCEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 3552766 ZCFKKQUEDDXOTP-UHFFFAOYSA-N 376.337 0.852 30 40 GCEB Cc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1 19326054 RPDUENAVTJQMGT-UHFFFAOYSA-N 381.502 0.172 30 40 GCEB CC(C)(CO)N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 30874756 ANXYYQURNJEWHU-UHFFFAOYSA-N 391.291 0.675 30 40 GCEB C=CCn1c(N2CCN(C(=O)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260238 ICIPUVSWRYFEBU-UHFFFAOYSA-N 394.435 0.572 30 40 GCEB CCc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(CC)c2=O)cc1 96851454 ZJIJRVQSFVETQZ-KQPZIIFQSA-N 397.500 0.854 30 40 GCEB NC(=S)N/N=C/Cc1nnnn1-c1ccc(I)cc1 5945127 WECDZFBXJKXZHY-AWNIVKPZSA-N 387.210 0.628 30 40 GCEB C=CCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)OC)c1 9173199 KGHQUYFLBFKODF-UHFFFAOYSA-N 385.398 0.037 30 40 GCEB CS(=O)(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40268165 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GCEB COCCn1nc(/C(O)=N/S(=O)(=O)Cc2ccc(C#N)cc2)ccc1=O 40129874 TWJQODILPOYPRZ-UHFFFAOYSA-N 376.394 0.596 30 40 GCEB N#CC1(NC(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)CCCCC1 4407147 ZVHJDYPFSYRXQW-UHFFFAOYSA-N 384.392 0.988 30 40 GCEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1 43409428 MKJJKDLLIIYLNV-UHFFFAOYSA-N 382.416 0.354 30 40 GCEB C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H]4OC[C@@](O)(C[C@@H](OC(=O)/C(C)=C/CO)[C@H]12)[C@@H]34 257527050 QWNQZWRFKIHTPL-MTHUGKGNSA-N 376.405 0.661 30 40 GCEB biogenic N#Cc1c(CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)cn2ccccc12 89878877 HFZDHSUFRCNFBJ-UHFFFAOYSA-N 395.419 0.824 30 40 GCEB O=c1[nH]c(O)c(/C=N/Nc2nc(=O)c3ccccc3n2-c2ccccc2)c(=O)[nH]1 107681618 YRKINRSETJHXNX-KEBDBYFISA-N 390.359 0.914 30 40 GCEB COC(=O)/C=c1\s/c(=C(/C(=O)Nc2ccccc2)[n+]2ccccc2)nc1O 33428818 ULMNRKKIBYYAML-OWBHPGMISA-O 382.421 0.385 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)c2cccs2)c1=O 24094940 SVJUZTUVWYJOKE-LBPRGKRZSA-N 376.438 0.483 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1 1889136223 LBLIWEUZOMPFHD-UHFFFAOYSA-N 396.495 0.882 30 40 GCEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC(=O)NCc1ccncc1 58060558 OUDIMYMALWOPBW-UHFFFAOYSA-N 391.435 0.978 30 40 GCEB C[C@]12C[C@H](O)[C@@H]3[C@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 90716806 GNFTWPCIRXSCQF-XXDBVQMUSA-N 378.465 0.752 30 40 GCEB world Cn1c(NCCN2CCOCC2)c(C(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O 16940086 DSAHJRQFUDLISG-CMDGGOBGSA-N 398.463 0.724 30 40 GCEB C=CCn1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 12363707 FTBNIYDOZJYSDI-MRXNPFEDSA-N 394.309 0.862 30 40 GCEB COCCn1cnc2c(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)ncnc21 1888913288 AVIOUBCBPZGRMV-OKILXGFUSA-N 391.439 0.707 30 40 GCEB Cn1c(=O)c2c(ncn2CC(=O)Nc2sc3c(c2C#N)CCC3)n(C)c1=O 7064678 ARXUDRIYCGFLJC-UHFFFAOYSA-N 384.421 0.494 30 40 GCEB C#CCN(C(=O)C(F)(F)F)C(/C=C/C(=O)OC)(C(=O)OCC)C(=O)OCC 5828342 UWXIYFBJOOQHED-CMDGGOBGSA-N 393.314 0.605 30 40 GCEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCCN4CCOCC4)c3nc12 20533402 IFKLADYTZXVADH-UHFFFAOYSA-N 379.420 0.912 30 40 GCEB COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)cc1 4318090 CACNFWPMLYUITC-XQBNQRJZSA-N 386.412 0.649 30 40 GCEB C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 96578144 MYZLKEUONHMYNY-CQSZACIVSA-N 375.429 0.842 30 40 GCEB C=C1C[C@]23C[C@H]4[C@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@H](N4C6)[C@]2(O)[C@H](O)[C@@H]1[C@@H](O)[C@@H]73 100790709 XGTNTUKODZZCGL-FRRPFOMISA-N 387.476 0.450 30 40 GCEB C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/CO)C[C@]1(O)CO[C@@H]3C=C(C)[C@H]2[C@H]31 257527049 QWNQZWRFKIHTPL-JKYZKVRHSA-N 376.405 0.661 30 40 GCEB biogenic NC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@H]1O2 4602382 YBDDQEKCHZFQOA-YUUJSWDPSA-N 379.833 0.869 30 40 GCEB C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@]21O 4946608 ADBOAFOIAMBXJT-SLZXGZOZSA-N 376.405 0.803 30 40 GCEB COc1cc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)cc([N+](=O)[O-])c1O 20504078 IPXAVBZRUQGVHN-SNAWJCMRSA-N 377.309 0.308 30 40 GCEB N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1 43943304 CTWQZYLMRKGCFP-UHFFFAOYSA-N 390.465 0.817 30 40 GCEB C=CCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C 72236011 MOOHWQDZAAOWJT-ZDLGFXPLSA-N 383.368 0.974 30 40 GCEB CCOC(=O)C[N+]1(C[C@@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1 2692829 ANXDJYLOKHZOAX-SJORKVTESA-N 396.460 0.614 30 40 GCEB CN(C)CCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387440 PBAWMIBXFCQBJU-UHFFFAOYSA-N 383.503 0.098 30 40 GCEB Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2CCC#N)n(C)c1=O 2389059 XITPJOTZEGDUCB-UHFFFAOYSA-N 393.451 0.674 30 40 GCEB CS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 23103880 BRBNQXXUZRFZGQ-UHFFFAOYSA-N 388.405 0.259 30 40 GCEB O=C1C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]([C@@H]1C(=O)Nc1ccccc1)[C@@H]2[N+](=O)[O-] 104157326 XHSOXHMCESBUHM-PSQHIMEXSA-N 390.308 0.607 30 40 GCEB N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(NC(=O)c3ccccc3)c12 5395951 RVFBQHNKRJTPKA-OUFKLWKOSA-N 395.375 0.167 30 40 GCEB C=C1C[C@]23C[C@H]4[C@H]5[C@@]6(C)C[C@@H](OC(C)=O)C[C@@]57[C@H](N4C6)[C@]2(O)[C@H](O)[C@@H]1[C@@H](O)[C@@H]73 100790708 XGTNTUKODZZCGL-BBBSASCFSA-N 387.476 0.450 30 40 GCEB O=C(OC[C@H]1CO1)c1cc(C(=O)OC[C@H]2CO2)cc(C(=O)OC[C@H]2CO2)c1 256004745 UNTJEZNVLMAXQI-RBSFLKMASA-N 378.333 0.353 30 40 GCEB COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1=O 5348572 DLSQRUNGTQKNQM-LLVKDONJSA-N 377.784 0.479 30 40 GCEB Cc1nn(-c2ccccc2)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N 12507033 DDZILVTYFULLJX-UHFFFAOYSA-N 375.392 0.848 30 40 GCEB Cc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312391 FJXLFEHVGZSKPN-AHIOURIWSA-N 398.462 0.698 30 40 GCEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1 2348493 HVXDPWWYCPFDLH-VMPITWQZSA-N 393.450 0.768 30 40 GCEB aggregator C=CCOC[C@@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 4318005 UTDBYJQVWUCRBC-ZDUSSCGKSA-N 377.445 0.731 30 40 GCEB COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1OC 9576863 ZPTMXIOJIXEUSM-MSQIWNHYSA-N 384.479 0.973 30 40 GCEB Cc1c([C@@H]2C[C@@H](C(=O)Nc3ccc(C#N)cc3)N(C)S(=O)(=O)N2)cnn1C 13566132 VQUAPMPSTNMKEC-HOTGVXAUSA-N 388.453 0.819 30 40 GCEB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)CC1 575611656 FMRQBWUGTAKEFL-INIZCTEOSA-N 392.481 0.995 30 40 GCEB N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCCC2 5537133 UKPICPQZFRGKQT-JZAWBGDQSA-N 380.466 0.721 30 40 GCEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1 12602216 XNMURRMCLHSVNN-GBESFXJTSA-N 395.617 0.611 30 40 GCEB biogenic,in-vitro C=CCOC[C@@H](O)Cn1c(NCCCOC(C)C)nc2c1c(=O)[nH]c(=O)n2C 4317995 QDBZYUCPLDHIQU-ZDUSSCGKSA-N 395.460 0.214 30 40 GCEB Cc1ccc(-c2c[n+](CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3n2CCC3)cc1 27788757 LJMDGVKDNIGJNT-UHFFFAOYSA-O 394.455 0.560 30 40 GCEB NC(=S)N/N=C1/C[C@H](n2nnn(-c3ccccc3F)c2=S)[C@H]2CO[C@@H]1O2 12375710 VTIXXZYLVRMASR-VMTVTJJRSA-N 395.445 0.813 30 40 GCEB N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCCC2)cc1 32691729 WMGVVIVHGDVXSS-UHFFFAOYSA-N 379.438 0.782 30 40 GCEB S=C(NCCN1CCOCC1)N/N=C/c1ccc(N2CCOCC2)cc1 20786249 DCNXWOSMHYWDQY-HMMYKYKNSA-N 377.514 0.653 30 40 GCEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409361144 QGEWHIDYXSCXBB-UHFFFAOYSA-N 398.375 0.866 30 40 GCEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1 298888238 TYUPTSLJJWOTAT-OAHLLOKOSA-N 386.495 0.687 30 40 GCEB C=C[C@@H](C)[C@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C(=O)OC 95459605 DPNPPYYRJNMLLF-HWPZZCPQSA-N 377.353 0.800 30 40 GCEB COCC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(C#N)c4)n3)CO[C@H]12 8297377 AOJQERQBEUXRMZ-RNIPGJKVSA-N 395.419 0.725 30 40 GCEB biogenic,in-vitro Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)N(C)C1(C#N)CCCCC1 10942617 HPQJDKLXKZSLGB-UHFFFAOYSA-N 376.413 0.532 30 40 GCEB N#CC(CCc1nc(N)nc(N)n1)(CCc1nc(N)nc(N)n1)c1ccccc1 1673384 GKZLDEWOBUROEP-UHFFFAOYSA-N 391.443 0.412 30 40 GCEB COc1nn(/C(O)=N/S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C 33902602 GINFBXXYGUODAT-UHFFFAOYSA-N 396.303 0.640 30 40 GCEB biogenic,in-vitro C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1 6907677 SUZNLZIVMAYGRL-ZDUSSCGKSA-N 393.494 0.922 30 40 GCEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnnn3CC(C)C)CC2)o1 31917561 BTURMPZHUKEUEM-UHFFFAOYSA-N 390.473 0.938 30 40 GCEB NC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409409502 VTYGJOIQEUPITH-FCIDVOKBSA-N 384.348 0.600 30 40 GCEB C=C(C)C(=O)O[C@@H]1C[C@@]23O[C@H]2C[C@@H](CO[C@@H]3O)[C@H]2O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21 5052869 IRVVOXJBCBJUTP-TULTZEINSA-N 378.377 0.236 30 40 GCEB C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5019228 CRUHDGOVWKFJBM-UHDSXZAQSA-N 388.369 0.272 30 40 GCEB biogenic,in-vitro CN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 32508449 XGHHCUUISJFUAE-PAIFWPDXSA-N 377.488 0.628 30 40 GCEB C[C@H](O)Cn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C 4370873 HPTPTXNARYRHFO-LOMXTUQMSA-N 385.428 0.316 30 40 GCEB NC(=O)c1ccc[n+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 7739546 WIUNNTMIVDHZPZ-UHFFFAOYSA-O 389.457 0.496 30 40 GCEB C=CCOC[C@@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4318017 MOUCYTLTEVKXFH-HNNXBMFYSA-N 399.451 0.623 30 40 GCEB O=S(=O)(N=C1NCN(C[C@H]2CCCO2)CN1)c1cccc2nsnc12 40387462 SAGNTKNECQTHCE-SNVBAGLBSA-N 382.471 0.325 30 40 GCEB C=CCn1c(N)nnc1SCC(=O)N1CCN(c2oc(C)nc2C#N)CC1 32816693 YBVGFYGJVJROSP-UHFFFAOYSA-N 388.457 0.655 30 40 GCEB CCCCn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 5295624 OPUJLTHTSNHWIP-UHFFFAOYSA-N 381.396 0.992 30 40 GCEB biogenic CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O 32883675 YFCPAUXGQDQDNR-OAHLLOKOSA-N 398.419 0.590 30 40 GCEB CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1 4790918 PIJQBUHWCOSEBC-ZFCANOHDSA-N 398.394 0.459 30 40 GCEB CCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 36176920 MCDJAMMIINNDNH-KHSSZTOVSA-N 392.460 0.504 30 40 GCEB CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101315077 SKWQDQANQFDSJZ-FJHYIJNWSA-N 377.488 0.628 30 40 GCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2cccc(N3CCCC3=O)c2)c1=O 23103882 JKCWHYPQNUWYDV-UHFFFAOYSA-N 393.403 0.982 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(CC#N)cc2)c1=O 7837380 GBMANBREMUJYKM-UHFFFAOYSA-N 381.392 0.248 30 40 GCEB N#Cc1ccccc1S(=O)(=O)N1CC(n2cc(CN3CCCC3=O)nn2)C1 225633882 SDKAXFYQINUHQY-UHFFFAOYSA-N 386.437 0.518 30 40 GCEB CCOC(=O)CCOCC#CC[N+]1(CCCS(=O)(=O)O)CCOCC1 16682796 OJWAKGMPLIZNGV-UHFFFAOYSA-O 378.467 0.085 30 40 GCEB C=CCOc1ccccc1C(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 97163830 AESXSEGBPIMYCR-HOTGVXAUSA-N 380.466 0.167 30 40 GCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(N)(=O)=O)s1 11204682 LZQKAMGECRMNFV-UHFFFAOYSA-N 394.478 0.821 30 40 GCEB N#Cc1cc(C(=O)N2CCCC[C@@H]2CNS(N)(=O)=O)cnc1C(F)(F)F 597739915 YTVMJCSVTFPSQA-LLVKDONJSA-N 391.375 0.760 30 40 GCEB CCN1CCN(CC#CCOC2CCN(c3ncnc4n[nH]cc34)CC2)CC1 1889143353 VBBYCOIMILJOHK-UHFFFAOYSA-N 383.500 0.979 30 40 GCEB C=CCNC(=S)NCCCN1CCN(CCCNC(=S)NCC=C)CC1 19690753 PHHQSSFFLZNMTA-UHFFFAOYSA-N 398.646 0.684 30 40 GCEB CC(=O)C[C@H]1[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@]1([N+](=O)[O-])c1ccccc1C2=O 100128746 HVIDBGGUKKEKKI-XOKHGSTOSA-N 391.336 0.366 30 40 GCEB C=C1C[C@@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@H]6[C@@]2(O)[C@H](O)[C@H]1[C@@H](O)[C@@H]73 1777699104 XGTNTUKODZZCGL-BTROXGRKSA-N 387.476 0.450 30 40 GCEB N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c1N 5540621 YCVBNENTOZMDIA-DNNBLBMLSA-N 384.417 0.822 30 40 GCEB C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@H](O)[C@H]1[C@@H](O)[C@@H]73 85902258 XGTNTUKODZZCGL-PRJNADDTSA-N 387.476 0.450 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 5307554 NIZHTXRGPLPNCU-SZGQWAQFSA-N 384.479 0.939 30 40 GCEB C=CCOC[C@H](O)Cn1c(NCCN(CC)CC)nc2c1c(O)nc(=O)n2C 23109754 HWYNYNHTDZNJTI-CYBMUJFWSA-N 394.476 0.153 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 101318499 NIZHTXRGPLPNCU-BKJYESAMSA-N 384.479 0.939 30 40 GCEB C[C@]12C[C@H](O)[C@@H]3[C@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 86859994 GNFTWPCIRXSCQF-AUQRSKLHSA-N 378.465 0.752 30 40 GCEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2 10219728 WUEAUPFVYFNFJO-UHFFFAOYSA-N 390.421 0.550 30 40 GCEB C=CCN1C(=O)NC(=O)/C(=C\N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O 101087463 PDPKKQCJDADZLZ-WSYSLRRZSA-N 396.403 0.990 30 40 GCEB C=C1[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]4[C@](O)(OC[C@@]234)[C@@H]1O 139275507 WBBVXGHSWZIJST-LVDWTMBPSA-N 376.405 0.086 30 40 GCEB biogenic,in-vitro COC(=O)[C@]12[C@@H]3[C@H]4C(=O)C=C[C@H]4[C@H]4[C@H]3[C@H]3[C@@H]1[C@H]1C=CC(=O)[C@@H]1[C@@H]3[C@]42C(=O)OC 104293522 GVRUNGRGPHJRGA-PBTBLOFTSA-N 380.396 0.813 30 40 GCEB Cc1c([C@H]2C[C@@H](C(=O)Nc3ccc(C#N)cc3)N(C)S(=O)(=O)N2)cnn1C 35360857 VQUAPMPSTNMKEC-CVEARBPZSA-N 388.453 0.819 30 40 GCEB Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/C(=O)c3ccc(F)cc3)N2)cc1 101383017 HMDXBHGDBDNQHE-ZROIWOOFSA-N 388.380 0.939 30 40 GCEB CS(=O)(=O)CCC(=O)N1C[C@H]2OC[C@@H](COc3ccc(C#N)cc3)[C@H]2C1 1565553057 IMVOSNYLDCGQOJ-DJIMGWMZSA-N 378.450 0.845 30 40 GCEB CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)NC(=O)N[C@H]1CC 31757861 KNWDXWGFWKWRLC-NSHDSACASA-N 375.341 0.537 30 40 GCEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@]3(C)[C@]21O 102864335 NFHWFFQENCGSQZ-KWFVHSJJSA-N 376.405 0.801 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 32503617 PFZWDRXRQJBOPY-WPIBOPBSSA-N 398.506 0.981 30 40 GCEB C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1cccc(C#N)c1 79112013 HRSVGNGGRUFSRR-LBPRGKRZSA-N 386.433 0.640 30 40 GCEB COCCn1c(=O)/c(=C/c2cccc(C)c2)s/c1=C(\C#N)C(=O)N1CCCC1 96793385 CRFPULSBDLUIJE-BXJGCXJASA-N 397.500 0.990 30 40 GCEB COc1ccc(S(=O)(=O)N=C2NCN(C[C@H]3CCCO3)CN2)cc1OC 40387048 WKJKVFXDEOJKTF-GFCCVEGCSA-N 384.458 0.337 30 40 GCEB Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 59500252 PQLUIADTNVPHJM-CPNJWEJPSA-N 385.428 0.696 30 40 GCEB S=C(N/N=C1\CCCC\C1=N/NC(=S)N1CCOCC1)N1CCOCC1 17126483 LJONAKPOHQHSGL-HBKJEHTGSA-N 398.558 0.686 30 40 GCEB C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 59606276 SXQQMCLQCSKJNC-CCIMGODBSA-N 396.455 0.845 30 40 GCEB NC(=O)C(=O)/C(C(=O)N1CCOCC1)=C1\NC2(CCCC2)Cc2ccccc21 4689577 XGYXLBDKBVMMCR-WUKNDPDISA-N 383.448 0.769 30 40 GCEB CCCCN1C(=O)C(=O)C2=C(c3ccoc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 3624831 TZPHHAZAWQHYOR-FPOVZHCZSA-N 397.383 0.967 30 40 GCEB Cc1c(N/N=C2\C(=O)N=C3SCCN3C2=O)c(=O)n(-c2ccccc2)n1C 1269130 HTJCYAPNDSUICO-DEDYPNTBSA-N 384.421 0.724 30 40 GCEB O=C(O)c1cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)ccc1O 4705160 VRVDSRZUPZIXID-VCHYOVAHSA-N 389.389 0.868 30 40 GCEB Cc1ccc(S(=O)(=O)/N=C(\O)OC(CC(=O)O)(CC(=O)O)C(=O)O)cc1 16310214 OQKYMXSAGLLIKY-UHFFFAOYSA-N 389.338 0.387 30 40 GCEB CC(=O)O[C@H](C=O)[C@H]1C[C@@H](OC(C)=O)[C@@H](n2cnc3c(=S)[nH]cnc32)O1 36644211 PNMYYUFNDJFMNN-CZFOOCMKSA-N 380.382 0.839 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)NCCCC(=O)N(CC)CC)c1 32931056 CEBRIZVWHSEOKB-UHFFFAOYSA-N 379.482 0.977 30 40 GCEB C=C1C[C@]23C[C@@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@@H]73 100766268 XGTNTUKODZZCGL-LVFMQRPUSA-N 387.476 0.450 30 40 GCEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cccc([N+](=O)[O-])c1 1662403 PUASMJZCKYGRMS-UHFFFAOYSA-N 382.416 0.354 30 40 GCEB COC(=O)[C@@H](C)NC1=C(Cl)C(=O)C(N[C@H](C)C(=O)OC)=C(Cl)C1=O 1568951 IFAOPILPIQFQLR-PHDIDXHHSA-N 379.196 0.341 30 40 GCEB CN(C)S(=O)(=O)c1ccc(=O)n(C[C@H](O)COc2ccc(C#N)cc2)c1 8708984 AEBFFFRFJQPFCT-AWEZNQCLSA-N 377.422 0.410 30 40 GCEB C#CC[C@](Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cc1 22012802 ILBWWYWWFMIPHY-LJQANCHMSA-N 392.375 0.871 30 40 GCEB C=CCNC(=O)CN1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1 97101831 YZQQYFPWUAHDLR-OAHLLOKOSA-N 380.489 0.832 30 40 GCEB COC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)sc2c1CCC2 11458244 ZPWZVDBWLKMLTN-UHFFFAOYSA-N 388.405 0.394 30 40 GCEB O=S(=O)(N=C1NCN(C[C@@H]2CCCO2)CN1)c1cccc2nsnc12 40387460 SAGNTKNECQTHCE-JTQLQIEISA-N 382.471 0.325 30 40 GCEB CCCn1c(=O)/c(=C\c2ccccc2C)s/c1=C(/C#N)C(=O)N1CCOCC1 103350757 YYWPSFJOQBEPLF-KQPZIIFQSA-N 397.500 0.990 30 40 GCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO)c1ccc([N+](=O)[O-])cc1 5916565 HBYAHBYSJGHSFV-DJKKODMXSA-N 387.356 0.160 30 40 GCEB COc1ccc(CNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1OC 14066992 XHVFMHFMTUMHAA-UHFFFAOYSA-N 384.392 0.161 30 40 GCEB CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1 40268301 ARHWCOBPAIVCQA-IBGZPJMESA-N 399.451 0.902 30 40 GCEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12 5081958 HUWHDSWKOJKFSR-HHQRJROWSA-N 376.405 0.662 30 40 GCEB COc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(OC)c1OC 20786304 ZWHWCFACYYEGAS-XDHOZWIPSA-N 382.486 0.843 30 40 GCEB CCCN1C(=O)/C(=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)c2ccccc21 26965469 YLDKVZLKWOHGAL-KEVMXDQOSA-N 380.495 0.799 30 40 GCEB COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cc(Cl)ccc2C)CC1=O 8559582 GKPDCIMBWIKVDM-LBPRGKRZSA-N 391.811 0.787 30 40 GCEB N#Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c[nH]cn3)CC2)cc1 238969226 ZGBMFHUVMROAJF-UHFFFAOYSA-N 395.466 0.367 30 40 GCEB Cn1c(NCCN2CCOCC2)c(C(=O)/C=C\c2ccccc2)c(=O)n(C)c1=O 31960383 DSAHJRQFUDLISG-HJWRWDBZSA-N 398.463 0.724 30 40 GCEB CC(C)(OC(=O)[C@H](NC=O)C(C)(C)S)OC(=O)[C@H](NC=O)C(C)(C)S 5008961 TVGDOHDKTFRVME-UWVGGRQHSA-N 394.515 0.455 30 40 GCEB COc1cc(C#N)ccc1OCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23043497 HUFFZPBPFUJWTE-HNNXBMFYSA-N 393.465 0.277 30 40 GCEB C=CCNS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1 23653495 MRFXAELKYTXVDZ-UHFFFAOYSA-N 381.498 0.992 30 40 GCEB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC#N)c1=O 3364997 KYCYABYKJPXKCL-UHFFFAOYSA-N 377.323 0.067 30 40 GCEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCCN1CCOCC1 202746972 AAAZHESAKLOPEN-UHFFFAOYSA-N 392.261 0.878 30 40 GCEB COC(=O)CN(c1cccc(N/C=C2\C(=O)C=C(C)OC2=O)c1)S(C)(=O)=O 1547200843 KPXDVAYJFBQXKN-NTEUORMPSA-N 394.405 0.951 30 40 GCEB N#Cc1ccsc1NC(=O)CN1CCN(C(=O)CN2CCOCC2)CC1 8728789 RTAKUAIJRQGLPX-UHFFFAOYSA-N 377.470 0.035 30 40 GCEB C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(C)cc1C 24980882 MMRGJDQSQOSQJW-UHFFFAOYSA-N 379.482 0.899 30 40 GCEB C=CCOc1ccccc1C(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 97163832 AESXSEGBPIMYCR-JKSUJKDBSA-N 380.466 0.167 30 40 GCEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 222967789 BZEINXKYWSTIPK-CQSZACIVSA-N 397.497 0.606 30 40 GCEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(N)cc(N)c3C#N)CC2)o1 32816683 MAXNXHSGSGRASO-UHFFFAOYSA-N 398.452 0.727 30 40 GCEB Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCN(c2nccnc2C#N)CC1 206606612 AQYVQUVNUWBOQY-UHFFFAOYSA-N 389.485 0.894 30 40 GCEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(C(=O)OC)CC2)cc1 58214366 WPXXPTZWPSGCJF-UHFFFAOYSA-N 379.438 0.512 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 5305705 BZOULFJJIUBQFB-VQHFGOKKSA-N 398.462 0.659 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 17043818 JIZACJJSFIEAHV-UVNAGWBKSA-N 398.462 0.706 30 40 GCEB C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)O)[C@@H](O)[C@H]1C(=C)CO 252463610 IMMCRIJMXKHWHH-KOVNWGBHSA-N 396.436 0.186 30 40 GCEB biogenic,in-vitro C=CCNC(=O)Cn1c(=O)/c(=C\c2ccccn2)s/c1=C\C(=O)C(C)(C)C 96794457 SGTMALGHGARGLN-YGPCBGHTSA-N 385.489 0.832 30 40 GCEB CCOC(=O)C[N+]1(C[C@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1 2692827 ANXDJYLOKHZOAX-IRXDYDNUSA-N 396.460 0.614 30 40 GCEB CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101315075 SKWQDQANQFDSJZ-ZIFQFPGJSA-N 377.488 0.628 30 40 GCEB CCN1CCN(CC#CCOC2CCN(c3ncnc4c3cnn4C)CC2)CC1 1889116283 ODDYTPJTYFTVKC-UHFFFAOYSA-N 397.527 0.990 30 40 GCEB CC(=O)O[C@H](C=O)[C@@H]1C[C@@H](OC(C)=O)[C@@H](n2cnc3c(=S)[nH]cnc32)O1 36644213 PNMYYUFNDJFMNN-SQYUCLKFSA-N 380.382 0.839 30 40 GCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 102663520 JIZACJJSFIEAHV-HICKRZQMSA-N 398.462 0.706 30 40 GCEB C=CCOC[C@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(O)nc(=O)n2C 585158425 AYHHOKIFMGFHNQ-DGURAOSJSA-N 398.423 0.845 30 40 GCEB Cn1c(=O)c2c(nc(N3CCCCC3)n2CCC/N=C2\CCCN2)n(C)c1=O 2867380 UAQZMKREEXXLDU-UHFFFAOYSA-N 387.488 0.596 30 40 GCEB C=CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(Cl)c2)C1=O 53270776 QFTYOEFWHYDDEZ-UHFFFAOYSA-N 392.799 0.714 30 40 GCEB COCCn1cnc2c1c(=O)n(CC(=O)OCC#N)c(=O)n2Cc1ccccc1 6160483 QVQZIENZFWXBIH-UHFFFAOYSA-N 397.391 0.121 30 40 GCEB Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC2(C#N)CCCCC2)n(C)c1=O 7122201 DGDTYVXIPKSATK-UHFFFAOYSA-N 378.820 0.430 30 40 GCEB CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1C 7861751 BNSGYORVANTTBO-UHFFFAOYSA-N 384.392 0.832 30 40 GCEB Cc1c(N/N=C2/C(=O)N=C3SCCN3C2=O)c(=O)n(-c2ccccc2)n1C 100880175 HTJCYAPNDSUICO-MOSHPQCFSA-N 384.421 0.724 30 40 GCEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1 20503944 QREFMURXCVHHFG-GBESFXJTSA-N 393.601 0.058 30 40 GCEB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccn3)CN2)cc1 19959148 AQEZWMPLWNAHIN-UHFFFAOYSA-N 388.453 0.695 30 40 GCEB N#Cc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 4363258 ADFCTHRXKVDNJN-KGENOOAVSA-N 394.439 0.862 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](CC(=O)OC)C2)c1 79018607 UUTCJBZTFRXSHB-AWEZNQCLSA-N 380.422 0.002 30 40 GCEB CCOC(=O)C(=CNC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)OCC 101653713 ZDGQIHMSEHZQJR-UHFFFAOYSA-N 390.421 0.817 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCc3ccccc32)c1=O 8427883 IMLGSWXYMFIIRU-UHFFFAOYSA-N 382.420 0.523 30 40 GCEB C#CCNC(=O)CCNC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1 97083474 HYSJTHPHNYAPSJ-UHFFFAOYSA-N 377.404 0.798 30 40 GCEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 6658707 HMRPWESBXVOMKC-JMIRDCHTSA-N 393.446 0.973 30 40 GCEB C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(O)cc2)N1C 22922443 OMQGMJBFGSYQQI-HQRMLTQVSA-N 384.480 0.295 30 40 GCEB biogenic,in-vitro COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 5305711 BZOULFJJIUBQFB-HICKRZQMSA-N 398.462 0.659 30 40 GCEB CCOc1ccccc1NC(=O)[C@H]1CC(=O)C(C(=O)OC)=C2C(=O)NCCN21 8559075 MGGSLELELYWBTL-GFCCVEGCSA-N 387.392 0.224 30 40 GCEB COCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 5296995 AJADUJLQWSUODK-RQZCQDPDSA-N 387.356 0.424 30 40 GCEB COc1ccc(S(=O)(=O)N(CC#N)C2CC2)cc1[C@]1(C)NC(=O)NC1=O 57991080 WQRFQUVAVHWHAR-INIZCTEOSA-N 378.410 0.426 30 40 GCEB CC1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(C#N)c3)[C@H]2O)CC1 514288655 JWDQPFMGSTWJPW-OKZBNKHCSA-N 379.482 0.697 30 40 GCEB biogenic,in-vitro N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCCC2 5537127 UKPICPQZFRGKQT-BIVLZKPYSA-N 380.466 0.721 30 40 GCEB O=S(=O)(N=C1NCN(Cc2cccnc2)CN1)c1cccc2nsnc12 40387456 LJCVLPGUWQGNFA-UHFFFAOYSA-N 389.466 0.741 30 40 GCEB N#Cc1ccnc(N2CCN(c3ncnc4c3ncn4C[C@H]3CCCO3)CC2)n1 1888909556 VLDWBEYFMRPBAY-OAHLLOKOSA-N 391.439 0.994 30 40 GCEB C=CCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5019231 CRUHDGOVWKFJBM-BQJWPVKWSA-N 388.369 0.272 30 40 GCEB biogenic,in-vitro COc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1OCC(N)=O 5937434 RASWRPVBKBCNOI-DJKKODMXSA-N 378.410 0.653 30 40 GCEB N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cc1 8749177 LZWQXNRKHRHHLW-UHFFFAOYSA-N 398.444 0.804 30 40 GCEB C[C@@H](Sc1nnnn1C1CC1)C(=O)N(CCC#N)CCN1CCOCC1 58370250 HLGUESTWWKHZLX-CYBMUJFWSA-N 379.490 0.563 30 40 GCEB C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)CO 4098037 ZTDFZLVUIVPZDU-QGNHJMHWSA-N 378.421 0.954 30 40 GCEB biogenic,in-vitro CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN 256016453 ZRCVYEYHRGVLOC-SECBINFHSA-N 389.387 0.966 30 40 GCEB COc1cc(=O)n(C)cc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1 1888866736 AYXHXUZASPNLHR-GJZGRUSLSA-N 379.420 0.869 30 40 GCEB C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1 3027817 WKEOFIANQFEEQC-HNNXBMFYSA-N 399.444 0.290 30 40 GCEB O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1ccc(F)cc1 22607974 FFJNZVJETAYGLK-UHFFFAOYSA-N 385.465 0.003 30 40 GCEB CO/N=C(/c1nonc1N)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 59459364 HCDWESYOTBTWHA-CYVLTUHYSA-N 377.361 0.699 30 40 GCEB CC(=O)C1=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S(=O)(=O)N1C 9303812 OMJDBZBDEATZRL-UHFFFAOYSA-N 392.389 0.271 30 40 GCEB N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575425499 ZFIFZSMFQGDHDH-IAGOWNOFSA-N 392.458 0.911 30 40 GCEB Cn1c(=O)c2cc(/C(O)=N/c3nc(-c4ccccn4)n[nH]3)cnc2n(C)c1=O 47342970 USKPJENSGIXUHN-UHFFFAOYSA-N 378.352 0.449 30 40 GCEB N#Cc1c(F)cc(CNC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1F 556803242 XQYZHBMWMAFJEK-VDERGJSUSA-N 375.331 0.615 30 40 GCEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)NC(=S)N=C2O)cc1 6016371 ZGOIGJNCNYCYMB-UHFFFAOYSA-N 383.455 0.856 30 40 GCEB N#Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c1 48363665 UKVRQORCLAZOEP-UHFFFAOYSA-N 392.462 0.648 30 40 GCEB C=CCn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2C)n(C)c1=O 4370948 ZVWHXBSVXLMADK-UHFFFAOYSA-N 379.380 0.388 30 40 GCEB CN(CCC#N)C(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 3282036 MXXMLXAUDFGVBN-UHFFFAOYSA-N 388.336 0.496 30 40 GCEB CC(C)CN1C(=O)C(=O)C2=C(c3ccoc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 3624765 LJYUVJXUAUECML-CTNGQTDRSA-N 397.383 0.823 30 40 GCEB Cc1ccc(-n2nnn([C@@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@@H]3O4)c2=S)cc1 12462097 JUKXKAAETKATSW-KWMALQJNSA-N 391.482 0.982 30 40 GCEB Cc1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1CCCC2 20648363 BEENWHHPEFZUTC-UHFFFAOYSA-N 385.468 0.288 30 40 GCEB Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5955341 UICFNXTWPBWFNJ-OTJKEOIZSA-N 378.406 0.630 30 40 GCEB COc1cccc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2nccn2C)c1 22195506 CCSDTZJNFZCHJY-HNNXBMFYSA-N 380.408 0.899 30 40 GCEB N#Cc1c(F)cc(CNC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1F 556803245 XQYZHBMWMAFJEK-XOUADPBQSA-N 375.331 0.615 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC 13557545 VPMKBOMZGJOIGP-FONDOFKWSA-N 384.479 0.939 30 40 GCEB C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1 95449637 ZSXUOSGEOXDQOK-JTQLQIEISA-N 376.387 0.545 30 40 GCEB COc1cccc(C(=O)NN2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)c1 6016672 BXNTVMJVYKWNLJ-UHFFFAOYSA-N 391.387 0.789 30 40 GCEB Cc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1 17015275 YNZTXLSXIBPSFE-UHFFFAOYSA-O 394.455 0.733 30 40 GCEB COC(=O)C(C(=O)CSc1nnc(O)[nH]c1=O)=C1Nc2ccccc2N1 6016588 DMTGISJHKLWRRF-UHFFFAOYSA-N 375.366 0.454 30 40 GCEB COc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(N2CCOCC2)n1 408718556 YBLFFVAQCZYMIW-CXUHLZMHSA-N 375.345 0.777 30 40 GCEB COC(=O)[C@@]1([C@H]2CCc3cc(OC)ccc3C2=O)N=C(S)NC(=O)[C@H]1C#N 6411809 HWZUKVOFTGMOAX-JCGVRSQUSA-N 387.417 0.907 30 40 GCEB C=CCNC(=O)CN1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 53310296 PSVWOHLRVIHNEF-UHFFFAOYSA-N 383.452 0.941 30 40 GCEB C=CCNC(=O)NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11071320 FBWQDVIRXXLMBJ-ZDUSSCGKSA-N 387.440 0.694 30 40 GCEB C[C@@H]1O[C@@]12C[C@@H](C)[C@@](C)(O)C(=O)OCC1=CCN(C)CC[C@H](OC2=O)C1=O 105540024 CZQLULNMKQAIQL-KGWKWVOOSA-N 381.425 0.221 30 40 GCEB CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 107336548 BSBCHFAQVMPCHU-BBVNYELESA-N 391.508 0.646 30 40 GCEB Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]12 575402957 FBHZWFXILIBKHK-LZLYRXPVSA-N 379.420 0.809 30 40 GCEB CC1(C)NC(=O)N(CC(=O)OCc2nc3ccccc3c(=O)n2CC#N)C1=O 3357359 PYJGHGYOFOAVLT-UHFFFAOYSA-N 383.364 0.294 30 40 GCEB N#CCCN1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)O)CC1 71283441 UNFWEAIRPOIYTI-AWEZNQCLSA-N 388.424 0.976 30 40 GCEB O=C1C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]([C@@H]2[N+](=O)[O-])[C@H]1C(=O)Nc1ccccc1 104157330 XHSOXHMCESBUHM-WHLNNUNGSA-N 390.308 0.607 30 40 GCEB O=C(O)c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1 4681475 XAIDAMLDBHWWKN-VCHYOVAHSA-N 389.389 0.868 30 40 GCEB O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@H]2CO2)cc(C(=O)OC[C@H]2CO2)c1 104940751 UNTJEZNVLMAXQI-KFWWJZLASA-N 378.333 0.353 30 40 GCEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219774 WSVYKFCWOREOMN-UHFFFAOYSA-N 378.385 0.681 30 40 GCEB Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)C[C@@H]1C2 4879687 UEDQTQIXNDMDID-FFVOIRBGSA-N 383.356 0.916 30 40 GCEB CCn1cc(C#N)c(=O)n(CCOc2ccc(S(=O)(=O)N(C)C)cc2)c1=O 23179403 AMKIHGUVGYEWGZ-UHFFFAOYSA-N 392.437 0.231 30 40 GCEB C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(C(C)=O)cc1 24837081 IEMPGFZXTSIKBH-UHFFFAOYSA-N 393.465 0.484 30 40 GCEB O=C1/C(=N\Nc2ccccc2[N+](=O)[O-])C([C@@H](O)[C@@H](O)CO)=NN1c1ccccc1 16488461 IWCFLPVQGDNTDH-ZFTDJGEASA-N 399.363 0.480 30 40 GCEB C=CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC 1999471 QRQMZZNDJGHPHZ-LBPRGKRZSA-N 382.486 0.566 30 40 GCEB in-man CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 6173296 NYHTVTPQCDTWLA-UHFFFAOYSA-N 395.441 0.535 30 40 GCEB C[C@@H](C(=O)N(CCC#N)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C 7029223 DGFVKUQZFLXRLV-ZDUSSCGKSA-N 380.408 0.942 30 40 GCEB C=C[C@@]12COC(=O)C(=C)[C@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2 14828379 FZALQGCQQJLGKE-HZMTTXTESA-N 392.404 0.458 30 40 GCEB biogenic,in-vitro C=CCOc1ccccc1C(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 97163829 AESXSEGBPIMYCR-CVEARBPZSA-N 380.466 0.167 30 40 GCEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1OC 101319085 ZPTMXIOJIXEUSM-GTQILWTPSA-N 384.479 0.973 30 40 GCEB N#Cc1cccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 575424177 SUWXDKZSVMNNMY-GJZGRUSLSA-N 384.479 0.915 30 40 GCEB CNC(=O)/C(C#N)=c1\s/c(=C\c2c(F)cccc2Cl)c(=O)n1CCOC 19007494 QYIVKYDBAYKBEN-ILOIBFIDSA-N 395.843 0.598 30 40 GCEB CC1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 5427639 LLZNGOHPMQCZIO-UHFFFAOYSA-N 379.438 0.638 30 40 GCEB C/C(NCCO)=C1/C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1 101021915 WLPSSWGRQHUWJW-QLKUMGTLSA-N 383.242 0.750 30 40 GCEB S=C(N/N=C1/CCCC/C1=N/NC(=S)N1CCOCC1)N1CCOCC1 104215136 LJONAKPOHQHSGL-JTFWXBGUSA-N 398.558 0.686 30 40 GCEB CC1=C2C(=O)C(=O)N(Cc3ccccc3)[C@]23C(O)(O)c2ccccc2[C@@]3(O)O1 3624771 PFBQULVNRKATHH-PZJWPPBQSA-N 379.368 0.637 30 40 GCEB CCOC(=O)[C@H]1[C@H](c2cccc(F)c2)[C@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21 4772868 OXBHMXKLKJFXII-ZFCANOHDSA-N 398.394 0.459 30 40 GCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6658830 NEKHEDNFGWJMRP-FNOZUXQISA-N 384.435 0.389 30 40 GCEB C[C@@H](O)Cn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C 4370875 HPTPTXNARYRHFO-YXZFXQPTSA-N 385.428 0.316 30 40 GCEB CC(=O)OC[C@H]1O[C@@H](CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664114 NOXLEHNRIYFCQH-JZAWBGDQSA-N 385.369 0.416 30 40 GCEB COC(=O)[C@H](C)NC1=C(Cl)C(=O)C(N[C@H](C)C(=O)OC)=C(Cl)C1=O 104206723 IFAOPILPIQFQLR-OLQVQODUSA-N 379.196 0.341 30 40 GCEB C=CCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253612228 CRUHDGOVWKFJBM-ZOFXXKQRSA-N 388.369 0.272 30 40 GCEB biogenic,in-vitro Cc1nc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c2cnn(C)c2n1 1889007682 CISDPWKWPUSJRD-UHFFFAOYSA-N 397.527 0.908 30 40 GCEB C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 14916172 UJWWYGLMGLHFGS-CYBMUJFWSA-N 382.442 0.592 30 40 GCEB CC(C)(OC(=O)[C@@H](NC=O)C(C)(C)S)OC(=O)[C@@H](NC=O)C(C)(C)S 5008963 TVGDOHDKTFRVME-NXEZZACHSA-N 394.515 0.455 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 17043826 JIZACJJSFIEAHV-AJZGCWJTSA-N 398.462 0.706 30 40 GCEB C#CCSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1 5107690 MGLNZBROFOZPSW-UHFFFAOYSA-N 380.451 0.975 30 40 GCEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[n+]1cccc(O)c1 7060939 DJPVPKQQRKWDOE-UHFFFAOYSA-O 392.457 0.648 30 40 GCEB C=CCOC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4317905 WZNGSLVVJWQEHC-OAHLLOKOSA-N 399.451 0.609 30 40 GCEB Cn1nccc1C(=O)NC[C@@H]1CO[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]21 575403172 FBHZWFXILIBKHK-JFIYKMOQSA-N 379.420 0.809 30 40 GCEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@H](O)[C@H](O)[C@H](O)CO 4743038 BBUHQVMMBBHAFA-DPMMWBKBSA-N 394.464 0.994 30 40 GCEB CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)O)cc1 1689725 DGLJGZXRIMUUSW-UHFFFAOYSA-N 381.428 0.144 30 40 GCEB N#Cc1ccnc(N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1 32908433 INBOZQIKHVCCAA-UHFFFAOYSA-N 382.424 0.466 30 40 GCEB CS(=O)(=O)N/N=C1/C=C\C(=N\NS(C)(=O)=O)CCc2ccc(cc2)CC1 38163811 ZPINNLQTTUFDCI-MNYNGBFVSA-N 398.510 0.932 30 40 GCEB N#Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 40119332 WNOSAAPAXHHVPN-UHFFFAOYSA-N 385.405 0.326 30 40 GCEB CS(=O)(=O)N1CCC(C(=O)NCC#CCN2CCc3ccccc3C2)CC1 77197649 BWPSXLOUMFKIBD-UHFFFAOYSA-N 389.521 0.836 30 40 GCEB C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O 6553560 VDAZLQCHKMGRMT-UHFFFAOYSA-N 398.297 0.135 30 40 GCEB COC(=O)[C@H](C)NC1=C(Cl)C(=O)C(N[C@@H](C)C(=O)OC)=C(Cl)C1=O 1568948 IFAOPILPIQFQLR-WDSKDSINSA-N 379.196 0.341 30 40 GCEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@@H]1OS(C)(=O)=O 4887151 IREUYWGAJDIEAS-PLZKBRGSSA-N 384.410 0.256 30 40 GCEB C[C@@](C#N)(NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)C1CC1 34887296 FRTJDWFGSWVBPZ-RXVVDRJESA-N 398.463 0.779 30 40 GCEB CNC(=O)c1ccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3)=NC2=O)cc1 72401685 FGFGNHJMWWNKCM-BFTVFPACSA-N 392.419 0.853 30 40 GCEB N#Cc1ccccc1CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21 69947896 FMQVLOHNUZDPEN-UHFFFAOYSA-N 380.389 0.738 30 40 GCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1 1889136207 BLPDAAXBPRBAAM-UHFFFAOYSA-N 396.495 0.882 30 40 GCEB C=CCNC(=O)COC(=O)C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 25387769 VTHHLCVSWLOCMN-UHFFFAOYSA-N 394.424 0.725 30 40 GCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1 32503618 PFZWDRXRQJBOPY-NHYXNVPJSA-N 398.506 0.981 30 40 GCEB Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)n(CCN2CCOCC2)c1=O 16940697 IIHFAXIYGYXJQH-BQYQJAHWSA-N 384.436 0.358 30 40 GCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 17027604 MLDJITTYCKYBIN-XJFZTKQQSA-N 384.479 0.939 30 40 GCEB C#CC[C@@](Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cc1 22012807 ILBWWYWWFMIPHY-IBGZPJMESA-N 392.375 0.871 30 40 GCEB C=CCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1ccc(S(N)(=O)=O)cc1 100204760 LKQITTCRZGCEME-LAVFMPCWSA-N 396.494 0.978 30 40 GCEB COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC(=O)[C@@H]1C#N 1588185 GGNYRTMCUTUIKT-BONVTDFDSA-N 376.350 0.223 30 40 GCEB C#CCNS(=O)(=O)c1cccc(C(=O)NC2CCN(C(=O)OCC)CC2)c1 24472735 JPCJXLLKUCJHBA-UHFFFAOYSA-N 393.465 0.949 30 40 GCEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@H]1OS(C)(=O)=O 4887149 IREUYWGAJDIEAS-XBORSJSESA-N 384.410 0.256 30 40 GCEB Cn1c(=O)c2ccc(/C(O)=N/c3nc(-c4ccccn4)n[nH]3)nc2n(C)c1=O 58086986 MFQWDZILRDBGQC-UHFFFAOYSA-N 378.352 0.449 30 40 GCEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222892570 VELPZPIRZNSJLO-CYBMUJFWSA-N 385.461 0.736 30 40 GCEB NC(=S)N/N=C(/COc1nsnc1N1CCOCC1)c1ccccc1 12136883 GPBKDBQETNQCIY-ATVHPVEESA-N 378.483 0.991 30 40 GCEB C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)O)[C@H](O)[C@@H]1C(=C)CO 35271744 IMMCRIJMXKHWHH-KAPKYQHQSA-N 396.436 0.186 30 40 GCEB biogenic,in-vitro NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@H]1O2 4602386 YBDDQEKCHZFQOA-DYSYQPGKSA-N 379.833 0.869 30 40 GCEB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCC#N)CC2)cc1 95393516 SEOGPMOBYLQUBN-UHFFFAOYSA-N 378.454 0.248 30 40 GCEB COc1cc(=O)n(C)cc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888866735 AYXHXUZASPNLHR-GASCZTMLSA-N 379.420 0.869 30 40 GCEB C#CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 521241680 TZDSBLHOACPBON-QGZVFWFLSA-N 375.494 0.865 30 40 GCEB CCN1C(=O)NC(=O)/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O 59182408 QHLZOPRHGRVNRM-UKTHLTGXSA-N 394.409 0.437 30 40 GCEB CC(C)(OC(=O)[C@H](NC=O)C(C)(C)S)OC(=O)[C@@H](NC=O)C(C)(C)S 16955737 TVGDOHDKTFRVME-AOOOYVTPSA-N 394.515 0.455 30 40 GCEB C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO 79087900 SXQQMCLQCSKJNC-ZRAPJWFQSA-N 396.455 0.845 30 40 GCEB N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC(=O)c3ccccc3)c12 5395949 RVFBQHNKRJTPKA-DKEWWPDHSA-N 395.375 0.167 30 40 GCEB C=C1[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]4[C@]23CO[C@@]4(O)[C@@H]1O 66331891 WBBVXGHSWZIJST-JOVUXMDQSA-N 376.405 0.086 30 40 GCEB biogenic CS(=O)(=O)OC[C@H]1OC(Cc2ccccc2)O[C@@H]1COS(C)(=O)=O 1691560 ATLNXIYGNNADJH-CHWSQXEVSA-N 380.440 0.292 30 40 GCEB C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1cccc(C#N)c1 79112016 HRSVGNGGRUFSRR-GFCCVEGCSA-N 386.433 0.640 30 40 GCEB Cc1[nH]c(=O)[nH]c(=O)c1/C=N/N1CC(=O)C(c2nc3ccccc3s2)=C1N 13693449 GHXOMKXEUWLZBV-KPSZGOFPSA-N 382.405 0.527 30 40 GCEB CN(C)S(=O)(=O)c1cc(NC(=O)C[N+]23CCN(CC2)CC3)ccc1Cl 5902787 HWUWVBGIZIBMOC-UHFFFAOYSA-O 387.913 0.675 30 40 GCEB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc(O)n1 40119449 HCWFWWBBHMSGQK-UHFFFAOYSA-N 387.421 0.509 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c1=O 6543065 BZIDPLDHPFKQPJ-UHFFFAOYSA-N 382.420 0.671 30 40 GCEB C=CCNC(=O)CN1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1 69946666 KTWVEDCTNHQWFS-UHFFFAOYSA-N 377.470 0.119 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1=O 7291222 XOSZOKKYGGDPKZ-UHFFFAOYSA-N 386.408 0.574 30 40 GCEB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)CC1 225482976 DUVUJINBFBLLRI-AWEZNQCLSA-N 393.469 0.390 30 40 GCEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 6659826 ZFWYSPSSMZZVEA-SQHOOKFBSA-N 379.419 0.930 30 40 GCEB Cn1c(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc(=O)n(C)c1=O 17016087 SSCBDNALGYQSQI-UHFFFAOYSA-O 398.418 0.564 30 40 GCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6658832 NEKHEDNFGWJMRP-FUOHODRYSA-N 384.435 0.389 30 40 GCEB Cn1c(N2CCN(Cc3ccc4c(c3)CCO4)CC2)c(C#N)c(=O)n(C)c1=O 12821904 BOOUAQYDMSOTNU-UHFFFAOYSA-N 381.436 0.213 30 40 GCEB C=CCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5019224 CRUHDGOVWKFJBM-QUSNUVHPSA-N 388.369 0.272 30 40 GCEB biogenic,in-vitro Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2C)n(C)c1=O 59488833 BVQYCDVEMZXEFR-REZTVBANSA-N 391.775 0.978 30 40 GCEB Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)no1 9548688 BJUYXNDYISDREN-UHFFFAOYSA-N 378.366 0.315 30 40 GCEB Cc1cc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n(-c2ccccc2)n1 31739676 WQAGGRCNGMLTAO-UHFFFAOYSA-N 390.403 0.961 30 40 GCEB C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCCCO)C(=O)O)c1 5258992 DHGVASMCUYPVBA-CQSZACIVSA-N 380.470 0.913 30 40 GCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCc3ccccc3C2)c1=O 7394471 YDANYCZZDKOYBT-UHFFFAOYSA-N 382.420 0.129 30 40 GCEB C#CCNC(=O)COC(=O)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(C)C 15341440 UVLUPJFYMOGGAR-JICACKBISA-N 378.450 0.894 30 40 GCEB CS(=O)(=O)N/N=C1\C=C/C(=N\NS(C)(=O)=O)CCc2ccc(cc2)CC1 104098510 ZPINNLQTTUFDCI-DDCLASGCSA-N 398.510 0.932 30 40 GCEB O=C1C[C@H]2C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@@H]([C@@H]2[N+](=O)[O-])[C@H]1C(=O)Nc1ccccc1 104157322 XHSOXHMCESBUHM-FESTWEEDSA-N 390.308 0.607 30 40 GCEB C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C1CC1 34887233 UMBORRYUTPTEDT-SFHVURJKSA-N 394.472 0.940 30 40 GCEB C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57[C@@H]2[C@H](O)[C@@H]1[C@H](O)[C@]3(O)[C@@H]7N4C6 252695261 XGTNTUKODZZCGL-OEXPPHDNSA-N 387.476 0.450 30 40 GCEB biogenic N#Cc1ccccc1COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 8504725 IVALANDPELMLDG-AWEZNQCLSA-N 375.406 0.767 30 40 GCEB CCC(=N/NC(=S)NCCN(C)C)/C(C)=N/NC(=S)NCCN(C)C 17107953 CSHPGLSXFRRWIL-LOEKEGPCSA-N 388.611 0.180 30 40 GCEB Cc1ccc(S(=O)(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 3888286 HZMGDVXJMWMSIL-UHFFFAOYSA-N 378.410 0.148 30 40 GCEB CCn1c(=O)c2c(nc(N/N=C/c3ccc(OC)c(OC)c3)n2C)n(C)c1=O 36693411 LAHYCESIVXOJJR-VXLYETTFSA-N 386.412 0.917 30 40 GCEB Cn1c(N2CCN(CCSc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 36391001 QTWDXBYOOWGGBG-UHFFFAOYSA-N 385.493 0.870 30 40 GCEB COC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)sc(C)c1C 11458315 QPMBAMCBMNPACO-UHFFFAOYSA-N 376.394 0.522 30 40 GCEB CCn1cc(C#N)c(=O)n(Cc2nnc3n(C)c(=O)c4cc(C)ccc4n23)c1=O 48325442 SIRQFORGRUAUMF-UHFFFAOYSA-N 391.391 0.153 30 40 GCEB