smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Cc1cccc([N+](=O)[O-])c1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O 36185306 YOPREOLNBNSFND-ZWKOTPCHSA-N 445.497 1.754 30 1 IDEF N#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 142344978 DGZVRMDZEURHGK-KQDNOMNESA-N 431.872 1.252 30 1 IDEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N[C@H](N)N(CCC(N)=O)C1=O 1772633473 JIGBKIWICHFJFE-AXOKTRKHSA-N 436.556 1.324 30 1 IDEF CCC/N=C1/N(CC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12 104188768 UFKPDYNJEJWRIS-SYLVZTHGSA-N 426.517 1.505 30 3 IDEF CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](S(=O)(=O)c3ccccc3)S(=O)(=O)[C@H]12 13601884 GOCFVCKWBRGJLZ-QGTPRVQTSA-N 441.527 1.287 30 1 IDEF CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1CN 71411340 HSXJSBYTWJPLSR-NBSCSRKSSA-N 432.452 1.970 30 1 IDEF C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO 1772607813 KMKTZMSHPRWKSW-YWWLGCSWSA-N 449.551 1.750 30 1 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Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](C(C)(C)O)O3)no1 473244985 RMSCKOLYCLRFFV-CVDCTZTESA-N 436.468 1.737 30 1 IDEF CC1(C)OC(C(=CCOc2ccc(CCNC(=O)C=CS(C)(=O)=O)cc2)CO)=CC1=O 2356581885 OXXSJUSPCNFQEY-UHFFFAOYSA-N 449.525 1.463 30 1 IDEF CC1CCN(C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1 27984552 PXJYHBGLVOUKAU-HXUWFJFHSA-N 445.589 1.799 30 1 IDEF CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC1CC1 28708624 NVTCDXBSFFMANM-GZPJKGAFSA-N 429.452 1.902 30 1 IDEF O=C(O)c1cccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)n1 36185337 YQNNQNMYHRQVKT-GDBMZVCRSA-N 431.470 1.010 30 1 IDEF COc1ccc(/C=C/C(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCOCC2)cc1 1911577208 MMXKPTGSSPDSDA-YYKLUXLBSA-N 444.513 1.683 30 1 IDEF C=C1[C@H]2[C@@H](OC(C)=O)[C@@]3(C(C)(C)O)CC(=O)C(C)=C3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)C[C@H]1O 2356725403 NQQDPSJHQWSGPG-CBKVSWRGSA-N 436.501 1.214 30 1 IDEF C=CC(C)(C)c1[nH]c2ccc(C[C@@H](O)C(C)(C)OC)cc2c1C=c1nc(O)c(=C)[nH]c1=O 2356728305 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N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCC(=O)O)cc1 35821571 OBEIEHDVAGSDIV-UHFFFAOYSA-N 449.899 1.215 30 1 IDEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Cl)cc4)C3=O)N1C[C@H]1N[C@H]12 100961529 AEKCRMGJIACADL-PGDDNOQISA-N 444.875 1.156 30 1 IDEF CC(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772614459 AGSJNZOVFNVYIF-MRXNPFEDSA-N 440.483 1.928 30 1 IDEF Cn1cnc2c(-c3ccc(OCC(=O)N4CCNCC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772620989 MGQKAAMYGJHUKF-UHFFFAOYSA-N 445.405 1.731 30 1 IDEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)[C@H](OC(C)=O)CC[C@](C)(COC(C)=O)[C@H]1CO 2356378712 ULLUXQGKFNCMNG-YECPEXFMSA-N 448.512 1.975 30 1 IDEF C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)[C@@H]1C(=O)NO 28973723 DIHHYKCLOAQWIB-UYAOXDASSA-N 438.477 1.814 30 1 IDEF COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccccc1 58655356 NGDLTCQBSIFEHL-WYVFAYCESA-N 432.366 1.367 30 1 IDEF COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)cnc3Cl)NC(=O)NC1=O)C2 96173608 AOMGOKVXKMSVSB-HXUWFJFHSA-N 446.797 1.608 30 1 IDEF Cc1ccc2oc(=O)c([C@@H](c3ccc(C#N)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 103237769 JNQQKTIEFOLYJN-QGZVFWFLSA-N 444.447 1.839 30 1 IDEF O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1 3923429 HFLIURRFGRQVSH-LJQANCHMSA-N 449.533 1.320 30 1 IDEF CN(C)c1cccc(N/C(C[N+](=O)[O-])=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 28564370 RINWDOCSSXRJPR-IBGZPJMESA-N 444.536 1.843 30 1 IDEF CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1 225164201 CJFVJVNKNBLJTL-NRFANRHFSA-N 434.496 1.030 30 1 IDEF C/C=C(\C=C(C)\C=C(C)\C=C\C=C(\C)C(=O)[C@]12O[C@@H]1[C@](O)(CCO)NC2=O)C(=O)OC 263636456 FZFYFSUIOSWLHW-ALOPQERASA-N 431.485 1.408 30 1 IDEF Cc1ccc2c(c1)/C(=C1/S/C(=N/CCc3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2 1772614374 UQXPJHRLYMALJP-MSUUIHNZSA-N 442.522 1.767 30 1 IDEF CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H]([N@@]3C)[C@@]1(OC)[C@H]2COC(=N)O 1857536502 LORCHINVPJRENV-AHAZEYROSA-N 436.534 1.329 30 1 IDEF CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]1(O)C(=O)N[C@]2(CCO)O[C@H]12)C(=O)OC 2356672208 AIBXKQALOBROCW-MDNUFGMLSA-N 431.485 1.408 30 1 IDEF COC(=O)CCCCCCC#CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O 28570642 LGBIEFIAQAEOTA-FUBOCBINSA-N 444.565 1.661 30 1 IDEF CCCCCCCCOCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 36272999 ONWWIAOCSBHGKA-TWSMVNEUSA-N 447.536 1.139 30 1 IDEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95713748 DSFBBVITDFPPGE-BXWFABGCSA-N 437.562 1.345 30 1 IDEF CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)N2CCNCC2)n1 587885448 IZZISIDBLYFPRP-UHFFFAOYSA-N 448.354 1.966 30 1 IDEF C=C1CC[C@@H](C(C)C)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)C=C(C)CC[C@H]1O 2356312868 KTNIQKJVBQEHKL-IEOAEWFJSA-N 442.549 1.452 30 1 IDEF O=C(O)[C@@H](CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 13862466 ILNPRELUGQHUMU-OAQYLSRUSA-N 428.510 1.811 30 1 IDEF Clc1ccc2c(c1)[C@@H](/C=N/N=C1NCCN1)c1ccccc1[C@@H]2/C=N/NC1=NCCN1 27560813 RUXCRJWTFJQHEP-DHQHGXEFSA-N 434.935 1.986 30 1 IDEF C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccccc2)cc1OC 29127265 JGDKWEOBOJWPNR-NRFANRHFSA-N 445.541 1.503 30 1 IDEF CN(C)CCOC(=O)N1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1 221257062 SYUDCEAJSZWFBC-KBXCAEBGSA-N 443.483 1.949 30 1 IDEF C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12 2356447076 LJKGHMJIYVXYAL-CNLBHTHASA-N 434.441 1.555 30 1 IDEF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)NO)c1ccccc1 26006723 KMJFJBMSSCZXHP-VQTJNVASSA-N 437.496 1.873 30 1 IDEF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#C[C@H](O)c3cccnc3)ccc1-2 143007959 QOACGHRYBVFGBR-OFNKIYASSA-N 445.475 1.741 30 1 IDEF C[C@@H](CO)NC(=O)c1nn(C)cc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1 148088509 XRVQCOQOXNNNTA-LBPRGKRZSA-N 436.476 1.973 30 1 IDEF Cn1nccc1[C@H](O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 219426335 FEQPDRKGBGVMFK-IBGZPJMESA-N 439.447 1.118 30 1 IDEF C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@H]1C(=O)N[C@](O)(CCO)[C@@H]1O)C(=O)OC 238787975 QGVFETJQEKVSJA-IOAWLMGGSA-N 433.501 1.248 30 1 IDEF C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@@](C2)([C@H](O)C[C@H]2C(C)(C)[C@@H](O)C[C@@H](OC(C)=O)[C@]23C)[C@@H]1O 2356407080 OTPQVCJGZXJUEW-XTEXGBGQSA-N 436.545 1.971 30 1 IDEF CC1=CC2=C(Cc3c(O)c(C)c4c(c3O)C(=O)O[C@H](C)C4)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 2356721101 UJXVDLGXWVPAKY-RAUSMLPTSA-N 428.437 1.859 30 1 IDEF COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1O 45244962 HCWWYPWTIRRCKC-HYARGMPZSA-N 443.508 1.867 30 1 IDEF CCCCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]2[C@@H]1Oc1nc(=N)ccn12 169335627 YVIABERYBNQMPS-RAEVTNRLSA-N 431.382 1.403 30 1 IDEF O=C(/C=C/c1cccc(NC(=O)Nc2ccccc2)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 299830815 PJBUUJOAYMNSQP-LOFDVNKYSA-N 442.468 1.145 30 1 IDEF CC[C@@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C 1857570450 KQHMDIMOYFLIDS-GPHIMDERSA-N 448.556 1.527 30 1 IDEF CC=CC=CC1=C2C3=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C3=CN3CC[C@H](O)[C@@H](O1)[C@H]23 2356682405 UOPRBHLVKJBASE-VCSFUMDLSA-N 441.480 1.255 30 1 IDEF Cc1cc(COc2ccc(N3[C@H](C(=O)NO)CNS3(=O)=O)cc2)c2ccccc2n1 3817890 IGMJBXNPPIZSAX-IBGZPJMESA-N 428.470 1.651 30 1 IDEF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95727416 PNGDVIBBDDMGPZ-OGNFBWPZSA-N 446.548 1.085 30 1 IDEF C=C1CC/C=C(/C(=O)OC)[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1O 238762820 GOKJJFDYRQXAQN-AHRNSYHRSA-N 448.468 1.704 30 1 IDEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586940364 NVCOMGURAQGWIO-UHFFFAOYSA-N 428.861 1.554 30 1 IDEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NCCO)cc1 587897256 VGRDDDULTWBMOR-UHFFFAOYSA-N 441.336 1.974 30 1 IDEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)Nc1nc(N)n[nH]1)=C\CC[C@@]1(C)O[C@@H]21 1772573964 UJLNDBPYHIFQSR-BTBCRLFNSA-N 445.476 1.405 30 1 IDEF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236536 YJOMBPBUYROVNI-MAUKXSAKSA-N 448.951 1.906 30 1 IDEF CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95867136 RYIYYVSYIIRSTI-ZDXQCDESSA-N 435.499 1.550 30 1 IDEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 95913442 SLUROFCVEYCYDJ-HXMWWVDMSA-N 448.512 1.519 30 1 IDEF biogenic,in-vitro CC1CCN(C[C@H]2OC(CO)=CC(=O)[C@]23NCCc2ccc(C(=O)N(C)C)cc23)CC1 962938876 XODRWPBOXCNCQX-VWNXMTODSA-N 427.545 1.305 30 1 IDEF C[C@@H]1CC=CCCC=CC(=O)Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cc(O)c2C(=O)O1 2356519463 CNLXHVSPNBJADX-SMARYRAGSA-N 448.468 1.163 30 1 IDEF C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1cc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)ccc1C2=O 33753241 NWPHOPMRDKFXFP-UJZCQMGESA-N 441.480 1.606 30 1 IDEF in-vitro COc1ccc(/C=C/C(=O)N2C[C@H](NC(=O)c3cccnc3)C[C@@H]2C(=O)NO)cc1OC 103249790 AKOSAZUQCGCWJD-WPLBAPSMSA-N 440.456 1.017 30 1 IDEF C=C(C(=O)O[C@H]1C/C(C)=C(\O)CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)COC(C)=O 141136147 ICZAZMYXLQSBDI-ACVWRDAESA-N 436.457 1.411 30 1 IDEF C[C@H](O)[C@H](O)C=CC=Cc1cc(O)c2c3c1C1=C(CO[C@H](CO)C1)C(=O)[C@@]3(C)OC2=O 2356803518 XEMGWGTWWWNVQF-LKYFAVSHSA-N 428.437 1.206 30 1 IDEF CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 73413467 AOLKDXFBABOMHP-ADNIJMRFSA-N 440.489 1.857 30 1 IDEF CC(=O)OC[C@@]12[C@@H](O)C[C@](C)(O)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1 238746531 ADEQWULKEXANSQ-BOBFDYAFSA-N 436.457 1.003 30 1 IDEF COC(=O)CCC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2 2356335273 WZIQTYKVDKXCQW-VGSWGCGISA-N 432.425 1.819 30 1 IDEF C=C(CO)C(=O)O[C@@H]1[C@H](OC(C)=O)C(C(=O)OC)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21 2356637127 ICEIJFRCKGRRDW-MANSERQUSA-N 434.441 1.316 30 1 IDEF C#CCCOCc1n[nH]nc1CNS(=O)(=O)c1ccc(I)cc1 45299595 GXWYUSGBPVVVBD-UHFFFAOYSA-N 446.270 1.428 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4ccccc4)CC(=O)N3[C@H]2CO)cc1 95871328 FYUZHGMGYQPPGP-UMFSSWHCSA-N 431.536 1.340 30 1 IDEF CC(=O)O[C@@H]1[C@H](O)C2=C3[C@@]4(C)[C@H](CC(=O)C(C)(C)[C@H]14)[C@]3(O)[C@H](OC(C)=O)[C@@]1(C[C@@H]1C)C2=O 254096068 KJZXTHWPZAGWHW-HMZFKLAJSA-N 446.496 1.112 30 3 IDEF COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC 40900691 ABIMHEGUHGJRNG-KSZLIROESA-N 428.533 1.949 30 1 IDEF CC(C)[C@@H](O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1 219298245 WYCZQJCBELHBNC-AWTYYCOISA-N 440.523 1.657 30 1 IDEF CO[C@@H]1CO[C@]2(CC3=CC(=O)[C@](C)(O)[C@@H](OC(=O)c4c(C)cc(O)cc4O)[C@H]3CO2)C1 2356323636 CLDAFARNIIPXFB-SYWZRKTQSA-N 434.441 1.360 30 1 IDEF O=C(NO)[C@H]1C[C@H](CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1 45261822 RTBFVYBTGAGBSP-AGHHOFFYSA-N 440.544 1.415 30 1 IDEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1[C@H]2N1C 53132194 JHMJQQVAQQGDII-QNACTVIJSA-N 440.456 1.212 30 1 IDEF C/C=C(/C=C(C)/C=C(C)\C=C\C=C(/C)C(=O)[C@@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC 100777042 FZFYFSUIOSWLHW-PSNPIBHQSA-N 431.485 1.408 30 1 IDEF endogenous,in-man Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)no1 653795303 WADSSBASHJFVSS-SZMVWBNQSA-N 444.463 1.063 30 1 IDEF CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cc(O)c(C)c(O)c4c3O)C[C@@H]12 13387678 IWWYLYJHFNGAQU-LUBWPTFZSA-N 428.393 1.350 30 1 IDEF biogenic C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82237141 XZWXEGAYQXUKDM-ICSRJNTNSA-N 442.560 1.869 30 1 IDEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95708864 UXZXIYRJYWGDGL-YVHKJVDXSA-N 436.512 1.575 30 1 IDEF CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](CC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O 169333923 JGEGUIKQWBJQBK-MBSGBTIZSA-N 447.569 1.099 30 1 IDEF C[C@@H]1N[C@@H](c2cn(-c3ccc(S(=O)(=O)c4ccc(N=[N+]=[N-])cc4)cc3)nn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c1nonc1/C(=N\O)Nc1ccc(F)c(C(F)(F)F)c1 113209218 HMNCIHXNFCSJKK-UHFFFAOYSA-N 441.367 1.071 30 1 IDEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(=O)n(CC(=O)O)cnc21 587890914 YUBKUXOZOIJXED-UHFFFAOYSA-N 448.266 1.232 30 1 IDEF CC1CCN(C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1 27978894 RYAOIRIGCUAMQJ-HXUWFJFHSA-N 449.621 1.524 30 1 IDEF CN1CCN(CCNC(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)CC1 100768467 KLIHSZJGYZREBH-MRCUWXFGSA-N 431.496 1.635 30 1 IDEF CC[C@H](O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1 219321201 QBYQWVRYHRNFFO-WOURKRMRSA-N 426.496 1.411 30 1 IDEF N#C[C@@H](Cc1ccc(-c2cccc(S(N)(=O)=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219324119 YOUYIXZXGRAFJC-OOSNJVJTSA-N 442.516 1.831 30 1 IDEF Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](C(C)(C)O)O3)no1 219427448 RMSCKOLYCLRFFV-WMZHIEFXSA-N 436.468 1.737 30 1 IDEF N#Cc1c(-c2ccccc2)nc(SC[C@@H](O)CN2CCOCC2)nc1N1CCOCC1 96910361 XVBPHNRNGMNJTB-SFHVURJKSA-N 441.557 1.637 30 1 IDEF C[C@@H]1CN(c2noc(C(C)(C)O)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1 169322353 YSEGETUQPPSDLC-CQSZACIVSA-N 436.476 1.648 30 1 IDEF COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)CCC1=C[C](N)NC=C1)C(=O)c1ccccc1C2=O 2356868831 SJZQHARZLROASP-BJKOFHAPSA-N 437.472 1.717 30 1 IDEF O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1 45261825 RTBFVYBTGAGBSP-XJABCFGWSA-N 440.544 1.415 30 1 IDEF C/C=C(/C=C(C)/C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@@H]1[C@](O)(CCO)NC2=O)C(=O)OC 104360889 FZFYFSUIOSWLHW-OSSSDNHPSA-N 431.485 1.408 30 1 IDEF endogenous,in-man Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1 147352160 HTJULDGIRGWWGC-AWEZNQCLSA-N 425.536 1.731 30 1 IDEF CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N 64560304 LGHBEIDFUUJBSV-HSZRJFAPSA-N 438.507 1.898 30 1 IDEF CN(C)CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 220107627 PIZSAWJMCRGREN-IBGZPJMESA-N 444.491 1.993 30 1 IDEF C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1CO 222816733 FJYGEUHEYMHEHG-HOTGVXAUSA-N 448.483 1.146 30 1 IDEF CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@@H]1N 299832235 SWSSOADKNJTDAL-XKYXAFTJSA-N 436.415 1.670 30 1 IDEF COc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c1 653779447 ICRQKLIZNPTHKX-LJQANCHMSA-N 439.465 1.785 30 1 IDEF OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(C#Cc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O 1857550320 CZWGXQUZWFKCSH-QMBPOEKNSA-N 428.448 1.505 30 1 IDEF C=C(CO)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)[C@@H]2C=CC(=O)[C@]21C 2356449320 IPJHKRDCQZATFE-NIQQVVMJSA-N 432.469 1.523 30 1 IDEF COCCCOc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@@H]2C(=O)NO)cc1 13472388 BCBGVNGLPUKOFN-LJQANCHMSA-N 435.502 1.305 30 1 IDEF CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc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c2c(C)cc(C)cc2C1=O 82167587 MRGHSKFCDWKBNJ-IBGZPJMESA-N 428.533 1.481 30 1 IDEF CO[C@H]1CC[C@@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@@H]2COCCO2)C3=O)C[C@@H]1C 143442487 WOUFNQIOIHETNJ-NNSFHLTBSA-N 438.528 1.703 30 1 IDEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=N)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 53074420 HAVDJBAPXOBCGN-SKVLZSBVSA-N 425.445 1.320 30 1 IDEF CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2coc(CNC3CC3)c2)cc1 199744051 AEZKJAXJIWSSIE-QHCPKHFHSA-N 438.484 1.014 30 1 IDEF CC(C)(C)C1CS(=O)(=O)C(C2=CC(=[N+]=[N-])C=C(Br)C2=O)S(=O)(=O)C1 13733490 HYVPOJBMUBZJTG-UHFFFAOYSA-N 437.337 1.277 30 1 IDEF C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 64539565 FEWCTUIQBCNFCH-UHFFFAOYSA-N 437.529 1.356 30 1 IDEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C 95714615 ZOXYKKNTCXXLIL-JBYIUTFZSA-N 443.569 1.812 30 1 IDEF CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N@+]2(CCC[C@H]2C(=O)NC(C)(C)C)[C@@H]1O 299808541 PPSAGGRGVCOHKQ-IMULDNECSA-O 445.628 1.683 30 1 IDEF C[C@@H](CC(S)(S)[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O 1772606227 VFYCITWYAPJMAM-WUHRBBMRSA-N 432.564 1.356 30 1 IDEF C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@]2(O)COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 2356391995 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CC(C)C[C@H](S)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C)C(=O)O 1772651373 GODDKMSRPVPPPQ-VGWMRTNUSA-N 427.567 1.244 30 1 IDEF CC[C@H](C=O)[C@@H]1[C@@H](NS(C)(=O)=O)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 38321466 NOWIRVOXJOWTSQ-FXUDXRNXSA-N 433.571 1.280 30 1 IDEF in-vivo CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@H]1NC 95592987 YAIHCPSKMUKNJQ-QIDGWZSTSA-N 432.452 1.983 30 1 IDEF N#Cc1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1 586937197 WUFUBLJHYYFZLQ-UHFFFAOYSA-N 434.275 1.628 30 1 IDEF CC=CC=CC1=C2C3=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C3=CN3CC[C@H](O)[C@@H](O1)[C@@H]23 2356682398 UOPRBHLVKJBASE-DPUWAJKJSA-N 441.480 1.255 30 1 IDEF CC(C)CN1C(N/N=C/c2cc(Br)ccc2O)=N[C@@H]2[C@@H]1C(=O)N=C(O)N2C 28875355 PJRXMCDOEVDSPB-ASFVKJNISA-N 437.298 1.487 30 1 IDEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O 95716673 MUJUOGZDPRDBCU-KGVIQGDOSA-N 443.569 1.812 30 1 IDEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC[C@]1(C)O[C@H]21 103885773 FRJDOHXLSCQTIL-IUAKDKOTSA-N 448.468 1.945 30 1 IDEF CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C#N)nc4)CC3)nc2)c1)C(=O)CN 142839965 XDABGJRXAMEIOF-UHFFFAOYSA-N 442.527 1.654 30 1 IDEF C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C[C@@]3(C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12 2356333012 MJPMGKKVXFTUTF-IQLAMTHQSA-N 446.452 1.410 30 1 IDEF COCCN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 220830758 SACZOVLAILIBSM-WEMPKCCASA-N 429.540 1.285 30 1 IDEF CC[C@@H]1O[C@@H]2O[C@H]([C@@H]3O[C@@H]3C=CC=Cc3oc(=O)cc(OC)c3C)[C@H](O)[C@@]2(C)[C@]1(C)O 2356662356 LXWVIYYOFQQIPY-YDTXJZHHSA-N 434.485 1.946 30 1 IDEF O=C1C=C/C(=C/NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)C=C1[N+](=O)[O-] 13119238 PHVJOHGSKDODLQ-PFONDFGASA-N 426.481 1.952 30 3 IDEF CC(C)C[C@H](S)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)O 1772599410 YTFHSWFLCVLJNL-NXOAAHMSSA-N 439.578 1.389 30 1 IDEF CCC(O)=CC=C(O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O 2356334439 GZVIFRVZRUGJNO-KSEOMHKRSA-N 429.425 1.609 30 1 IDEF C[C@@H]1O[C@H]([C@@H]2CC=CC3=Nc4c5c(c6c(c4=C32)=CN=C6)C2=CC(=O)CCC2=N5)C[C@H](O)[C@H]1O 2356704451 UUPBSFCIYSECSA-OICQDGIGSA-N 441.487 1.402 30 1 IDEF C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC(C)=O)=C13 2356746143 XLURDMRYVXKQFN-RDMBSIARSA-N 448.468 1.372 30 1 IDEF COc1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@H]3N2Cc2ccccn2)cc1 2356840462 MRECQQMAZFNIDG-RHQZKXFESA-N 428.514 1.291 30 1 IDEF CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95869537 HABPCLIMXOARHP-ZDXQCDESSA-N 435.499 1.550 30 1 IDEF C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(=C)C 95911327 BWAZUXQZSXFTJK-LIXVPPQESA-N 448.468 1.187 30 1 IDEF biogenic,in-vitro CCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2N)nn1 96917294 WPSMTPYYYXDPIP-XUVXKRRUSA-N 448.568 1.789 30 1 IDEF CO[C@@H]1CC(=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@]23C(C(=O)c2ccccc2)=C(C)N[C@@]13O 195509007 UDZBVSRZPAIWSA-ONCYQHJISA-N 446.459 1.599 30 1 IDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@]1(C)O[C@@H]21 2356509898 FRJDOHXLSCQTIL-SLROAZMSSA-N 448.468 1.945 30 1 IDEF C=C(Br)CN1[C@@H](Cc2ccccc2)[C@H](O)[C@@]23C=C[C@@H](C[C@@H]2S1(=O)=O)O3 61958585 JOBKDUHDOJBICY-KFGODFMUSA-N 426.332 1.979 30 3 IDEF CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C[N+](=O)[O-] 100727919 URCMKUXSXKZBSN-PMACEKPBSA-N 446.548 1.480 30 1 IDEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CCO[C@@H](CN4)C5)cc3)cc21 473215283 FNFKANIAANVVRI-BPYKYCOYSA-N 430.508 1.944 30 1 IDEF Cn1cc(N=c2[nH]c(=N[C@H]3CC[C@H](N4CCOCC4)CC3)c3cc(C#N)ccc3[nH]2)cn1 1857553684 DSWXOCUROUTAFL-UAPYVXQJSA-N 432.532 1.878 30 1 IDEF COC(=O)NCCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1 28524762 SBYYFZLSQVOESG-UHFFFAOYSA-N 429.458 1.422 30 1 IDEF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 169300740 JIEVJXRUYDZFTD-FTENOCIXSA-N 448.468 1.945 30 1 IDEF C[C@](CCc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)(C(=O)NO)S(C)(=O)=O 473214400 KWGXYTRUHYURHZ-IBGZPJMESA-N 440.543 1.966 30 1 IDEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C2=C1N(CCP(=O)(O)O)CCCN2 587486283 LXCIHHLCQHPWQT-FQEVSTJZSA-N 436.401 1.316 30 1 IDEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](C=CC[C@H](C)C(=O)[C@H](C)O)[C@H]1O 2356656673 XKLGDBFKKUIZTH-URKXMVCYSA-N 427.541 1.790 30 1 IDEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCN 38155708 IBTISPLPBBHVSU-TYSFLOMESA-N 434.452 1.389 30 1 IDEF CC(=O)NCCOc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O 169343238 MCZYDRMJGGIENC-OCPNTPRESA-N 447.484 1.353 30 1 IDEF C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1 255254174 OKUGDIFBWYYPKT-OGHPYEOBSA-N 430.497 1.523 30 1 IDEF CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN 26027293 JPIMLZCWAAGDGU-HBMCJLEFSA-N 432.565 1.077 30 1 IDEF C/C=C/C=C/C1=C2C3=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C3=CN3CC[C@H](O)[C@H](O1)[C@@H]23 257556249 UOPRBHLVKJBASE-DBVAPCKLSA-N 441.480 1.255 30 1 IDEF in-vitro C=C[C@@H]1C[C@@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@@]12C 299848286 KFOPOXHOEMKJHW-DAIUQRFHSA-N 430.563 1.932 30 1 IDEF CC(=O)O[C@@H](CC#CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cn1ccnc1[N+](=O)[O-] 26575921 CMTNBQAMBDLWQB-HNNXBMFYSA-N 436.402 1.499 30 1 IDEF CCCCCCCCCCCC(=O)Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 73258092 DIQMOLNTZYUDBX-LDTOTXGLSA-N 425.526 1.714 30 1 IDEF NC(N)=NC(=O)/C=C/c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)s1 26167511 NJUTYNHAKLZIIY-UXONFWTHSA-N 430.442 1.236 30 1 IDEF CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 299804700 UREGUNHNLHVDSF-KLZUMLPVSA-N 438.492 1.271 30 1 IDEF C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1 13431282 MYQAATJJIDGOMQ-CGYQNGNCSA-N 426.421 1.780 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@H]23)cc1 95874294 QDVYWOGHSHKQHP-RGSZASNESA-N 446.595 1.989 30 1 IDEF N#Cc1ccccc1C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)NC1(C#N)CC1 1772642496 ZBRZBKUQCHNKDM-IBGZPJMESA-N 443.442 1.792 30 1 IDEF CCCCCC[C@@H]1CN[C@@H]2C=CC(=CC=CC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@]23O[C@@H]13 2356504172 GUSMHFARJHQRFN-GUPKAUCHSA-N 431.533 1.570 30 1 IDEF CC1=CC[C@H]2[C@@H](C(=O)c3c(O)c([C@]4(O)CC[C@H](O)[C@H]5O[C@@H]54)cn(O)c3=O)[C@@H](C)C=C[C@@H]2C1 2356587232 CXEBHAGFESHWNA-KDGDFOSISA-N 443.496 1.878 30 1 IDEF O=C(NCC(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccc(O)cc1)[C@@H](S)Cc1ccc(O)cc1 13756754 IEHAKPYPXNBWGS-QYZOEREBSA-N 444.509 1.872 30 1 IDEF Cc1nnc(NS(=O)(=O)c2ccc(N/N=C3/C(=N)[C@H](C)C(=O)[C@H](C)C3=O)cc2)s1 100790071 SVLJSXUDYLKNML-YZAUYUCASA-N 434.503 1.859 30 1 IDEF COc1ccc(CN2C(=NCc3ccco3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@@H]32)cc1 2356846763 OQKSXSNCLJQKAQ-ICBNADEASA-N 431.514 1.357 30 1 IDEF COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)Nc2ccccc2)C(=O)NO)cc1 26188644 VPPAXKBRHJVVMG-QGZVFWFLSA-N 436.490 1.449 30 1 IDEF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CCC(C)(C)O)[C@@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2 45284220 ICWWZHMAAUPOMB-DXTMQNJJSA-N 442.553 1.494 30 1 IDEF O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1 95614441 IWKMSLYRBYXTNT-VJANTYMQSA-N 430.505 1.087 30 1 IDEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701075 PQBMJFSIVQLMNU-LZJOCLMNSA-N 443.544 1.558 30 1 IDEF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95727408 PNGDVIBBDDMGPZ-AXVVYFOYSA-N 446.548 1.085 30 1 IDEF N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CCC1 103242398 UGKQURIUVDUIOT-GUDVDZBRSA-N 445.541 1.276 30 1 IDEF CSCC[C@H](NC(=O)[C@H](CCCNC(=O)[C@@H](N)CS)Cc1ccccc1)C(=O)O 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30 1 IDEF C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCc1ccc(O)cc1)C3=O 103025290 ASOKRAUDLLIOED-HJPURHCSSA-N 425.437 1.629 30 1 IDEF O=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1 169331986 BZDSVXCHLHSRCC-UHFFFAOYSA-P 428.493 1.709 30 1 IDEF COC(=O)c1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1OC 13797738 QESMDPOTHYLJHG-CYBMUJFWSA-N 426.472 1.164 30 1 IDEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21 29045955 HAKJUVBTRWXTRU-QGZVFWFLSA-N 442.527 1.844 30 1 IDEF C/C=C(\COC(C)=O)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2OC(=O)[C@]3(CO3)[C@@H]21 85695580 OKFVPYGVJLRYRZ-NEJBJJMOSA-N 432.425 1.310 30 1 IDEF biogenic C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)C 95734697 OBRGIGMGBKKHMR-HMFYCAOWSA-N 443.569 1.812 30 1 IDEF CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1 219519188 VOGPHYSNXJIXGN-UHFFFAOYSA-N 436.447 1.965 30 1 IDEF Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12 473113772 KLRSZDNRABGRPL-GIJQJNRQSA-N 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C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(OCCO)cc1-n1nccn1 96167300 XWUNOPLHNMNUTR-VQIMIIECSA-N 448.483 1.977 30 1 IDEF CCc1ncnc(N2CCC(C)(O)CC2)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1 149171234 GFJDZAKXTASGJR-UHFFFAOYSA-N 429.546 1.865 30 1 IDEF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(C#N)c4[nH]3)CC2)CC1 586955673 KZQCNGFPKMXWNT-UHFFFAOYSA-N 430.534 1.748 30 1 IDEF CCC/N=C1/N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N12 104188760 YAIDOHAYHCDFKB-SYLVZTHGSA-N 426.517 1.505 30 3 IDEF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](N3CCOCC3)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 28100598 FCNTWGPTHWXYDM-PGSNAPSNSA-N 435.517 1.465 30 1 IDEF C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1nc(CC#N)cs1 220008557 JFXOVOXRHGCRCD-NRFANRHFSA-N 437.456 1.962 30 1 IDEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1 586940115 IWWZRELNOQOWNO-UHFFFAOYSA-N 439.284 1.731 30 1 IDEF C=C(C)[C@H](NC1=C(N=C2C=CC=C(C(=O)N(C)C)C2=O)N[S@@](=O)N1)c1ccc(C)s1 2356704871 LJCHMNLTXWRPON-BEIWTESXSA-N 445.570 1.756 30 1 IDEF CC[C@H](C)[C@@H](NC(=O)CCCc1ccc(O)cc1)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356800996 QJGKRJNQRBRVMM-XAUMDUMWSA-N 433.553 1.193 30 1 IDEF CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)CN 28262444 WSKKOEBWKQBCRH-XPVFAOKESA-N 435.431 1.682 30 1 IDEF CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)C(C)C)C2)cc1 28951476 UVFPNZAMZZIJLE-OAQYLSRUSA-N 436.530 1.633 30 1 IDEF COc1ccccc1N1CCN(/C(N)=N/CCNS(=O)(=O)c2cccc(C)c2)CC1 43016107 NAWQSVHSFGBZLN-UHFFFAOYSA-N 431.562 1.419 30 1 IDEF CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](CC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O 43300306 JGEGUIKQWBJQBK-XJOJJDAPSA-N 447.569 1.099 30 1 IDEF CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@H](F)C1(O)COC1 1772582294 ADGJSGULIJNUIP-SFHVURJKSA-N 438.463 1.942 30 1 IDEF CC1(C)CC[C@H](O)[C@]2(CO)[C@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@@]2(O)CCC1=CC(=O)OC1 2356361887 ALABFKZEVYHXOV-NKVJMNAQSA-N 446.540 1.876 30 1 IDEF COc1ccc(CN2C(=NCc3ccco3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@H]32)cc1 2356846764 OQKSXSNCLJQKAQ-MTHXSQLBSA-N 431.514 1.357 30 1 IDEF CC(C)(C)N/N=C(\C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H]1C=CCS1(=O)=O 5837208 JRLARNMLECNTMH-XEUWRUEYSA-N 449.916 1.730 30 1 IDEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1)NO 13808305 YRUNEWMUGNJMAR-UHFFFAOYSA-N 442.837 1.859 30 1 IDEF O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1 96308876 YDJAXPJDHWQNLF-UFYCRDLUSA-N 442.516 1.387 30 1 IDEF in-vivo C#CCn1c(=O)c2c(nc3n2CCCN3C2CCN(Cc3ccccc3)CC2)n(C)c1=O 103251244 ZGNSJTKYFPAARE-UHFFFAOYSA-N 432.528 1.405 30 1 IDEF CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C2(CC2)S1(=O)=O 1857572149 DEBDBRRAVDUWFZ-LJQANCHMSA-N 442.476 1.892 30 1 IDEF CC1=C(CCCC(=O)OCCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc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biogenic N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1 1772619818 FRJCLNHDXYBCDD-HNNXBMFYSA-N 449.298 1.670 30 1 IDEF C/C=C(/C=C(C)/C=C(C)\C=C\C=C(/C)C(=O)[C@@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC 104360885 FZFYFSUIOSWLHW-KPBNSSRUSA-N 431.485 1.408 30 1 IDEF in-man N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1=O 254132132 JPIGUWCWXYFGRU-AQKHVRLOSA-N 434.448 1.026 30 1 IDEF C[C@@H]1OC(=O)c2c(O)cc(N3CCNC3=O)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 1857627915 JVEFLFVYZMRPKU-MEGQDDJESA-N 430.457 1.367 30 1 IDEF CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCN)cc2)[C@H]1C(=O)NO 28572059 YTTGWCXMRQNZJI-KRWDZBQOSA-N 441.575 1.198 30 1 IDEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1/C(N)=N\OC 64549966 IVWMACTZOSIMLN-AEZWNHCKSA-N 449.414 1.670 30 1 IDEF C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@@H](OC(=O)C(=C)CO)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12 15059971 BDBLHYZLGQCCHF-MILMJNAHSA-N 430.453 1.157 30 1 IDEF biogenic Cc1ccc(S(=O)(=O)/N=C(\O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1 27557796 NWTQEUSZMZMUOO-CYBMUJFWSA-N 436.446 1.902 30 1 IDEF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCON=C3CCCCC3)[C@H]2SC1 29207346 QDGOAPCLUSCRDQ-MAUKXSAKSA-N 439.490 1.015 30 1 IDEF CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C 1857768092 HAMCNYRREZSTKS-IBGZPJMESA-N 447.543 1.710 30 1 IDEF CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@]1(C)CN 64373409 FRKIQFSOSDIYSG-IVUITDPYSA-N 432.452 1.970 30 1 IDEF CC1=CC2=C(Cc3c(O)c(C)c4c(c3O)C(=O)O[C@H](C)C4)C(=O)[C@](C)(O)[C@H](O)C2=CO1 2356721103 UJXVDLGXWVPAKY-WNVBNVQXSA-N 428.437 1.859 30 1 IDEF COc1ccc(CN2C(=NCc3ccco3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@@H]32)cc1 2356846762 OQKSXSNCLJQKAQ-HVMFNXBNSA-N 431.514 1.357 30 1 IDEF C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(=O)OCC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C 27442673 XQNXQOFHWNNNLL-NXXQECMSSA-N 426.506 1.740 30 1 IDEF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 261494585 JBVVDXJXIDYDMF-DMSIYHSRSA-N 446.540 1.688 30 1 IDEF world COc1nc(N2CCNCC2)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880817 AQHZIBNGDOIRKY-UHFFFAOYSA-N 434.327 1.912 30 1 IDEF CN1CCOc2ccc(S(=O)(=O)Nc3ccc4c(c3)/C(=N\NC3=NCCN3)CC4)cc21 45300379 LPULTYDZZMPHIN-MOHJPFBDSA-N 440.529 1.515 30 1 IDEF COc1ccc(OC)c(NC2=CC(=O)c3c(c(C)nc4c3c(=O)n(C)c(=O)n4C)C2=O)c1 102258924 BPJOBCYNFXLZNV-UHFFFAOYSA-N 436.424 1.333 30 1 IDEF O=C(NO)c1cn(C2CC2)c2cc(-n3cc(CN4CCOCC4)nn3)c(F)cc2c1=O 1911584612 JCGBHXJCELBQKW-UHFFFAOYSA-N 428.424 1.007 30 1 IDEF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)c1 2356314385 GCNJNGVFFRLOQI-SEONNTABSA-N 448.439 1.563 30 1 IDEF Cc1c(O)c(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O 2356601540 ZAJQEGMVTZBMAY-OAQYLSRUSA-N 428.349 1.544 30 1 IDEF C=C(C(=O)OC)[C@@H]1C[C@H](O)[C@H]2[C@@]34COC(=O)[C@@]2(C1)[C@@H](O)[C@H]3C(C)(C)CC[C@H]4OC(C)=O 2356776954 KWMTYIHPQDWECB-JLRZWGQQSA-N 436.501 1.375 30 1 IDEF CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccn3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95708861 UXZXIYRJYWGDGL-HYFFOGBASA-N 436.512 1.575 30 1 IDEF CSc1ccc(S(=O)(=O)NCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1[N+](=O)[O-] 586941741 VWUYMRPHNIHERJ-UHFFFAOYSA-N 430.431 1.205 30 1 IDEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCC[C@@]1(O)CCOC1 1772621130 SWRJCRMNSIBPBU-JOCHJYFZSA-N 435.488 1.779 30 1 IDEF C=C1C(=O)O[C@@H]2C=C(CO)CCC(O)=C(C)C[C@H](OC(=O)C(=CCOC(C)=O)CO)[C@H]12 2356464094 WWSVFCWEYPZVKN-ZCNNSNEGSA-N 436.457 1.412 30 1 IDEF CC(C)OC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27897314 XWFOZHDYYAIUGS-KRWDZBQOSA-N 449.577 1.558 30 1 IDEF O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1 96308877 YDJAXPJDHWQNLF-AABGKKOBSA-N 442.516 1.387 30 1 IDEF CC(=O)NCC[C@H](NC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@@H]31)C(=O)O 102891659 DFUHBSQGPGWPQE-HHHOCIFISA-N 432.517 1.581 30 1 IDEF C=C[C@@]1(C)CC(=O)[C@@]23O[S@](=O)O[C@H]4CCC(C)(C)[C@H]([C@@H](O)[C@@H](OC(C)=O)[C@H]2O1)[C@]43C 195346141 BQQUHMRMHRAVGH-ASSMGMLRSA-N 442.530 1.771 30 1 IDEF C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2ccccc2C#N)cc1 27102890 JRTNRTZKJHSBIW-UZLBHIALSA-N 449.511 1.776 30 1 IDEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)[C@@](C)(O)CC[C@H](OC(C)=O)[C@](C)(O)CCC2=O 238752867 XNUSUQRFMUYLKV-NRQXEGLHSA-N 426.506 1.582 30 1 IDEF O=C(/C=C/c1cc(C(F)(F)F)ccc1C(F)(F)F)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 72171944 QZDFXKVMVQUQTR-HVGDMUFGSA-N 444.324 1.539 30 1 IDEF COCCOc1cc2ncnc(/N=C3/C=C(O)C(NC[C@@H](C)O)=CC3=O)c2cc1OC 101032344 WHCDKCWTEMSKON-FQBHQIBISA-N 428.445 1.615 30 1 IDEF O=C(NO)[C@@H]1CCCCN1S(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1 5494188 HFLIURRFGRQVSH-IBGZPJMESA-N 449.533 1.320 30 1 IDEF CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccc(F)cc21 66080037 MKUYDVFQPUHALJ-NMWGTECJSA-N 442.520 1.682 30 1 IDEF COC(=O)C(=O)c1nc(N)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897556 JEYIFDDWFWNKLM-UHFFFAOYSA-N 426.281 2.098 30 1 IDEF Cc1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2 1857611143 GTZILCFFHHBZOR-WQRHYEAKSA-N 429.436 1.958 30 1 IDEF C=C(COC(C)=O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12 2356604247 SSHGRATYHHVUPT-ALZPROSGSA-N 446.452 1.412 30 1 IDEF CCOC(=O)[C@@H]1C=C2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]2[C@H]2C(=O)C=CC(=O)[C@@]12C(=O)OC 5723078 CDOZFUHODPVZJX-DNEYEMRVSA-N 446.452 1.595 30 1 IDEF CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cc(O)c(C)c(O)c4c3O)C[C@H]12 13387680 IWWYLYJHFNGAQU-FPPLRTBDSA-N 428.393 1.350 30 1 IDEF biogenic CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO 66078981 TZAOADWGCUDGTN-NRFANRHFSA-N 436.512 1.563 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@H]23)cc1 95871297 FYUZHGMGYQPPGP-JQYIIUTOSA-N 431.536 1.340 30 1 IDEF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)CC1 586957164 PMGDFEJOVICJJL-UHFFFAOYSA-N 434.481 1.826 30 1 IDEF NS(=O)(=O)CCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO 1911575592 MYJXMCWXQKZHJB-UHFFFAOYSA-N 437.251 1.119 30 1 IDEF O=C(N[C@H](C(=O)O)c1ccc(CN2C=NNN2)s1)[C@@H](CS)CCc1ccccc1 103186451 QAICUIUPXSIRFG-PBHICJAKSA-N 433.559 1.937 30 1 IDEF CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCC(F)(F)c2sc(C(N)=O)nc2-3)C1=O 219526838 GWAPPQLOCMANSK-SFHVURJKSA-N 437.399 1.477 30 1 IDEF C[C@H](O)[C@H](O)C=CC=Cc1cc(O)c2c3c1C1=C(CO[C@@H](CO)C1)C(=O)[C@]3(C)OC2=O 2356803519 XEMGWGTWWWNVQF-NSTRGHGESA-N 428.437 1.206 30 1 IDEF C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O 40892752 VPHPJXZKYUHFDK-AIWHPTMGSA-N 448.512 1.358 30 1 IDEF biogenic,in-vitro 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434.485 1.208 30 1 IDEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\OC 64559189 JUTPTWAWPLUZOD-OZWCUFPLSA-N 447.423 1.149 30 1 IDEF C=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O 85562475 GGKSSHHNTWEBJO-LQXVZYLISA-N 448.512 1.909 30 1 IDEF biogenic,in-vitro CCCCN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2ccccc12 27984456 NVXUNMKUFNIQSP-GOSISDBHSA-N 433.578 1.799 30 1 IDEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNS(N)(=O)=O 49072217 DNOXQXMQZDSJQU-UHFFFAOYSA-N 449.480 1.472 30 1 IDEF N#Cc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73141683 RWTPCDKVABLMHM-UHFFFAOYSA-N 442.430 1.693 30 1 IDEF CCOC(=O)[C@@H]1O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@@H]2O5 84466438 LRXVHEQUQAIGOG-WKCNSHRQSA-N 427.497 1.657 30 1 IDEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2 95713760 DSFBBVITDFPPGE-TXPKVOOTSA-N 437.562 1.345 30 1 IDEF CC1=CC(=O)C2=C(COC(=O)CC(C)C)C[C@H](OS(=O)(=O)O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 2356752693 KMJQBGIWWPAQCD-PVEUVMSOSA-N 442.486 1.787 30 1 IDEF CC[C@H](C)[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2 72104820 MISHWPFFOCPKMH-DZKIICNBSA-N 446.639 1.319 30 1 IDEF CN(C)CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 220107562 PIZSAWJMCRGREN-LJQANCHMSA-N 444.491 1.993 30 1 IDEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c1nccn21 584905081 KWDNXNYGKOAJBG-LJQANCHMSA-N 440.511 1.716 30 1 IDEF in-vitro C=C(C)[C@@H](NC1=C(N=C2C=CC=C(C(=O)N(C)C)C2=O)N[S@](=O)N1)c1cc(C)c(C)o1 2356587098 YMQYKGYTCDNZFR-INZIPBBXSA-N 443.529 1.596 30 1 IDEF C=C1C(=O)[C@@]23[C@@H](CC(=O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](OC(C)=O)[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 95914595 JNFXCIGUDROXGA-NYRYJDBASA-N 448.512 1.360 30 1 IDEF biogenic,in-vitro CC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 194941543 BRLIETXDCIOKOG-UNWUBDSMSA-N 438.524 1.586 30 1 IDEF 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1 IDEF C=C(C)[C@H](NC1=C(N=C2C=CC=C(C(=O)N(C)C)C2=O)N[S@](=O)N1)c1cc(C)c(C)o1 2356587099 YMQYKGYTCDNZFR-MYGHRHJXSA-N 443.529 1.596 30 1 IDEF CC[C@@H]1O[C@@H]2O[C@H]([C@@H]3O[C@@H]3C=CC=Cc3oc(=O)cc(OC)c3C)[C@H](O)[C@@]2(C)[C@@]1(C)O 2356662357 LXWVIYYOFQQIPY-ZHSACKHDSA-N 434.485 1.946 30 1 IDEF C[C@]12CC[C@H](O)CC1=C(O)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1 2356791763 IYBZBAXHTAZAJZ-JLTPVHFHSA-N 429.450 1.106 30 1 IDEF Nc1ccc(Oc2ccc(S(=O)(=O)N3Cc4nccnc4C[C@@H]3C(=O)NO)cc2)cc1 13472420 VHBDFXSZFWLEHM-LJQANCHMSA-N 441.469 1.472 30 1 IDEF N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO 71318287 YGHNIVJEKSKDJB-VQTJNVASSA-N 442.516 1.643 30 1 IDEF Cc1nnc(NS(=O)(=O)c2ccc(N/N=C3/C(=N)[C@@H](C)C(=O)[C@H](C)C3=O)cc2)s1 100790075 SVLJSXUDYLKNML-WPEKVGAQSA-N 434.503 1.859 30 1 IDEF N#Cc1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 587218446 JDUMWVSSIAHBLH-UWVGGRQHSA-N 438.238 1.021 30 1 IDEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1 2356453305 UIZLNEHNQJELIE-GUOPBICUSA-N 432.513 1.507 30 1 IDEF C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1)C(=O)NO 66074510 GXLPANUCGDDVAH-IIBYNOLFSA-N 440.475 1.312 30 1 IDEF O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 169318326 VRLXXSAIAGZVLF-CMQFFHFZSA-N 439.449 1.147 30 1 IDEF N=C(N)NCCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(F)cc21 13817155 UPUNXKJCUGGYOY-UHFFFAOYSA-N 426.427 1.897 30 1 IDEF CNC[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95730457 IGKRWIJRXULJPM-LLGFUMIMSA-N 429.542 1.469 30 1 IDEF COC[C@@H](Cn1ccnc1[N+](=O)[O-])OC(=O)c1ccc(NC=C2C(=O)C=CC2=O)cc1 101634539 ZFHBIVUDCQWJCX-OAHLLOKOSA-N 426.385 1.667 30 1 IDEF C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(=O)OCC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 169372630 XQNXQOFHWNNNLL-CYPSOEFBSA-N 426.506 1.740 30 1 IDEF CC(C)(CS(=O)(=O)c1ccc(-c2ccc(F)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857617565 GEAANUBSLXVHSU-HNNXBMFYSA-N 432.477 1.571 30 1 IDEF CC(=O)O[C@@]1(C)C(=O)C=C2C(=CO[C@@]3(O[C@@H](C)CC[C@H]3O)[C@@H]2C/C=C(\C)C(=O)O)C1=O 95910295 ZRTQXQQORALRIW-IOMPPHIDSA-N 434.441 1.594 30 1 IDEF biogenic,in-vitro N#Cc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cnc1N 113568842 JYWIVPIWFOTKGR-SFHVURJKSA-N 449.515 1.294 30 1 IDEF CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCCC(=O)NCc3ccccc3)[C@H]12 169364489 GGHARFMQVGYBQD-LZSXVYDESA-N 433.464 1.128 30 1 IDEF O=[N+]([O-])c1ccccc1/C=N/Nc1nc2c(c(N3CCOCC3)n1)CS(=O)(=O)CC2 299820767 HVFGDMNWVAJXTK-YBFXNURJSA-N 432.462 1.138 30 1 IDEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(O)nc(S)nc3[nH]2)cc1 586958277 HEUFKIUZIWAOID-UHFFFAOYSA-N 440.503 1.594 30 1 IDEF COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)NC2CCCCC2)C(=O)NO)cc1 26181088 BDLQFGZEEORNCJ-QGZVFWFLSA-N 442.538 1.260 30 1 IDEF CN(C)C1=N[C@H]2C([N+](=O)[O-])=C3C=CC(=[N+]([O-])O)C=C3[C@@H]([C@H]1c1ccccc1)[C@H]2[N+](=O)[O-] 377934509 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QDVYWOGHSHKQHP-WEWMWRJBSA-N 446.595 1.989 30 1 IDEF CC1(C)[C@@H]2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)c4ccc(N)cc4)O[C@]13C2 170026894 NBYVMXSOCPQVTR-UNGRWJMUSA-N 435.355 1.664 30 1 IDEF C=C[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C 1857742882 PALXRPIPFWOBFC-CGDLAGIDSA-N 430.563 1.932 30 1 IDEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@@H]4[C@H](O)O[C@H](OC)[C@@]432)[C@@H]1OC(C)=O 2356630912 JMEJIJSRFAXZCN-LCJAMBAQSA-N 436.501 1.531 30 1 IDEF CC[C@@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1 36374728 BPFKUKMOOOUEPT-OPYPLSHWSA-N 428.909 1.989 30 1 IDEF O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 52957190 UACUZULRKJKTHE-CZYKHXBRSA-N 439.512 1.199 30 1 IDEF in-vitro O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1 95614442 IWKMSLYRBYXTNT-RDGPPVDQSA-N 430.505 1.087 30 1 IDEF CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@H]3C)C2=O)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12 238784142 FYXQEJOBAKCJST-MWYNJUPFSA-N 446.496 1.711 30 1 IDEF CC1=CC[C@H]2[C@@H](C(=O)c3c(O)c([C@]4(O)CC[C@H](O)[C@H]5O[C@H]54)cn(O)c3=O)[C@@H](C)C=C[C@@H]2C1 2356587233 CXEBHAGFESHWNA-OYDQBJRLSA-N 443.496 1.878 30 1 IDEF Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1 29039950 VJUDEGHVGRIZAQ-FQEVSTJZSA-N 449.529 1.760 30 1 IDEF N#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1)CS(=O)(=O)Cc1ccccc1 34352518 XCCCQFPNEIGITE-UHFFFAOYSA-N 434.539 1.472 30 1 IDEF C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1 13431280 MYQAATJJIDGOMQ-LQNXUBFPSA-N 426.421 1.780 30 1 IDEF COc1ncccc1C(=O)N1CC[C@@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O 40410475 WSZPVEPHZIBFKY-HXUWFJFHSA-N 430.468 1.738 30 1 IDEF NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1 1857610953 AMSIPNAIOBBWAD-XSFVSMFZSA-N 442.291 1.491 30 1 IDEF C/C(=N/NC(=S)N1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1)c1ccccn1 5850291 GIBOHTBSFVMWLF-MPKYGIEOSA-N 440.602 1.991 30 1 IDEF CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO 71340494 YRFJYMHBVAZSDW-ZDXYJOOQSA-N 437.663 1.750 30 1 IDEF COc1c(O)c(CCN=C(N)N)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO 85632991 DEMSSUOLKJVETM-UHFFFAOYSA-N 443.456 1.457 30 1 IDEF biogenic,in-vitro CC[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC#N)[C@@H](C)O)c1cc(Cl)cc(Cl)c1 299834650 UZVFCWAZNMHIFH-OOVXXXAESA-N 429.304 1.109 30 1 IDEF N#C[C@H](C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 1857550195 XNXVLLZYFKJWLJ-CQSZACIVSA-N 425.445 1.736 30 1 IDEF CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 2356700612 BWENFVHXWNVVGN-CYJAXWMASA-N 443.481 1.777 30 1 IDEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCCO 72112535 CVQKLXGHYMLEGZ-JSYGFIKFSA-N 449.463 1.813 30 1 IDEF C=C[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 95547294 KFOPOXHOEMKJHW-NCHXZLGNSA-N 430.563 1.932 30 1 IDEF NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(I)c32)cc1 100375625 YYLOHWVUZJXESM-UHFFFAOYSA-N 442.238 1.707 30 1 IDEF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4nc(C#N)c(C#N)nc4[nH]3)cccc12 586942108 RCUKRUCGVHCHDG-UHFFFAOYSA-N 432.469 1.794 30 1 IDEF Cc1cc(-c2cn3ncc(C(N)=O)c(N[C@H]4CN(C(=O)C5(C#N)CC5)C[C@H]4C)c3n2)ccn1 1772633983 FXHJGPGIQBONBV-DYVFJYSZSA-N 444.499 1.761 30 1 IDEF C=C1C(=O)O[C@@H]2C=C(CO)CCC(O)=C(C)C[C@@H](OC(=O)C(=CCOC(C)=O)CO)[C@@H]12 2356464092 WWSVFCWEYPZVKN-VAMGGRTRSA-N 436.457 1.412 30 1 IDEF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@@H]4[C@](O)(C=O)C(C(=O)O)=C(C1)[C@@]342 2356776795 WUCWLTVFOQTZCJ-QNQFIAHTSA-N 442.560 1.333 30 1 IDEF C=CCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(CC#CC)c1ccccc13 36381576 ZDTDZUJJRIEYMA-OFVILXPXSA-N 447.491 1.957 30 1 IDEF COc1cc(O)c2c(c1O)C(=O)[C@@]13C[C@H]4[C@H](C[C@@H]1C(C)=O)OC(=O)[C@]4(OC)C(=O)C3=C2O 2356450124 IUTSIXZLCRUCRS-BLSUBSRVSA-N 444.392 1.067 30 1 IDEF C=C1[C@@H](O)[C@@H](C=CC[C@H](C)C(=O)[C@H](C)O)[C@@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@H]2[C@H]1C 2356656670 XKLGDBFKKUIZTH-GJBXQGCJSA-N 427.541 1.790 30 1 IDEF O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 263592188 UTIQRKRQLKBDDL-MQRYYONASA-N 432.230 1.594 30 3 IDEF N#C[C@H](Cc1ccc(N2CC[C@H]3C(=O)NCC[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219312015 PMZMGDBQXVWCAC-LRAQINNHSA-N 439.535 1.479 30 1 IDEF CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@@H]1C(=O)N[C@@](O)(CCO)[C@H]1O)C(=O)OC 2356396623 QGVFETJQEKVSJA-GREBRCKQSA-N 433.501 1.248 30 1 IDEF CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@@H]1CN 71331461 WRQHTYMYHQFKAU-BFHLYIOTSA-N 426.395 1.735 30 1 IDEF CC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95716071 IWZGFFZCINKEOB-FVJLSDCUSA-N 436.574 1.941 30 1 IDEF CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]34COC[C@H]3COC(N)=N4)c2)cn1 144269715 JYUHBSRHKNGRMW-YEJXKQKISA-N 425.420 1.457 30 1 IDEF CC(CCN1CCCc2nc(C)c(C)cc21)=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O 254121026 XCTZBHKPMVCQRX-LILSUDLASA-N 449.548 1.832 30 1 IDEF C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5434047 YEZUXADXWJBOMZ-JEDBISTDSA-N 426.429 1.731 30 1 IDEF biogenic COc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)C[C@@H]2C(=O)NO)cc1 26580149 APKANDPILBIUDO-GOSISDBHSA-N 448.501 1.498 30 1 IDEF CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO 26937079 SXOXCZACGQUJNW-FSSWDIPSSA-N 449.507 1.338 30 1 IDEF Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@H]2CO1 1772593318 CHVOVRGBCPPLHQ-FPOVZHCZSA-N 444.499 1.064 30 1 IDEF Cc1c(O)cc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c2c1OC(=Cc1ccc(O)cc1)C2=O 2356668453 QHCYSTGSLGXKMF-ZHFMCKIHSA-N 430.409 1.229 30 1 IDEF C[C@H](O)[C@H](O)C=CC=Cc1cc(O)c2c3c1C1=C(CO[C@H](CO)C1)C(=O)[C@]3(C)OC2=O 2356803517 XEMGWGTWWWNVQF-CJRJDHLSSA-N 428.437 1.206 30 1 IDEF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1cc(F)ccc1F 61896722 VELJJZLHQIMWMZ-FQEVSTJZSA-N 433.436 1.875 30 3 IDEF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(F)c(F)cc32)C1=O 13740622 GPYDLMKTFLERQH-ZZKIFARHSA-N 428.347 1.383 30 1 IDEF CCOC(=O)[C@H]1O[C@@]12CC[C@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 169336644 LRXVHEQUQAIGOG-IXYPSYNKSA-N 427.497 1.657 30 1 IDEF N#CN=S1CC(N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1 1911579337 TWRQDEJZMBYPIO-UHFFFAOYSA-N 428.247 1.718 30 1 IDEF C[C@@H]1C=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@@H]1C(=O)c1c(O)ncc([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c1O 2356607421 UPBGFFSUJLZEHG-WVIFGWHHSA-N 445.512 1.631 30 1 IDEF COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1 40954921 RTWOQKUHGFRHFX-QAPCUYQASA-N 439.511 1.705 30 1 IDEF CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCC#N)C(=O)c1ccccc1 82193053 MDFJBCHWSNSCTH-YADHBBJMSA-N 448.523 1.975 30 1 IDEF Cc1nnc(NS(=O)(=O)c2ccc(N/N=C3/C(=N)[C@H](C)C(=O)[C@@H](C)C3=O)cc2)s1 148390083 SVLJSXUDYLKNML-KHSJHGSASA-N 434.503 1.859 30 1 IDEF CC(C)CN1C(N/N=C/c2cc(Br)ccc2O)=N[C@H]2[C@H]1C(=O)N=C(O)N2C 28875368 PJRXMCDOEVDSPB-SZSGCKGGSA-N 437.298 1.487 30 1 IDEF CC1(C)CC(=O)C2=C(C1)Nc1nnc([C@@H](O)[C@@H](O)[C@H](O)CO)n1[C@@H]2c1ccc(Cl)cc1 45299938 IUVQYDGKKPIYST-BGTYHANMSA-N 448.907 1.337 30 1 IDEF CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@]1(C)N 101871454 PEOFOHBPZSICPJ-HTAGGTJDSA-N 426.395 1.877 30 1 IDEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(C(N)=O)c3[nH]2)cc1 586957617 CSVJDWZAADKPDD-UHFFFAOYSA-N 433.486 1.909 30 1 IDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)[C@@]1(C(=O)OC)C=CC=C(C)[C@@H]21 2356333014 MJPMGKKVXFTUTF-RYVKZFNKSA-N 446.452 1.410 30 1 IDEF CC1(/C=N/NC2=NCCN2)c2ccccc2C(C)(/C=N/NC2=NCCN2)c2ccccc21 27559944 ZYGUBTUHZPUKMC-CMNXJCJSSA-N 428.544 1.681 30 1 IDEF O=C1C=C(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)OC[C@]12NCCc1ccc(O)cc12 963353014 OQQBPAHCEBFHHE-XOVJRCOKSA-N 433.508 1.497 30 1 IDEF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@@H]1C2(C)C 2356592956 ROXDZTIXOBJWLX-UNWMNCTQSA-N 448.556 1.932 30 1 IDEF Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1 13518177 AVYWYSFUVCHTCM-CQSZACIVSA-N 432.502 1.866 30 1 IDEF CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CN1CC[C@H](O)C1 205815363 BRXVQSXOLVUNHQ-GPANFISMSA-N 438.503 1.909 30 1 IDEF N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)cc(C(N)=O)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219322772 RWFMJIAUQARAFB-IRHLFGLPSA-N 447.470 1.611 30 1 IDEF C/C=C(/C=C(C)/C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC 15248655 FZFYFSUIOSWLHW-TWMGRXQTSA-N 431.485 1.408 30 1 IDEF endogenous,in-man Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(C(C)(C)C)nn12 73199450 ONEZBKYGJZWXCN-INIZCTEOSA-N 439.564 1.948 30 1 IDEF C[C@@H]1N[C@H](C[C@@H](CC=O)CCCCCCC[C@@H](O)CC(=O)O)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O 85488194 DUTYTDWCZLZYFH-LJUYRKFLSA-N 437.581 1.915 30 1 IDEF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O 95716683 MUJUOGZDPRDBCU-FGSXEWAUSA-N 443.569 1.812 30 1 IDEF CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95795490 DUYFFANIOYJIMN-RZUBCFFCSA-N 428.485 1.156 30 1 IDEF CCC/N=C1\N(CC)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12 61942206 FPURVMNLEPTROQ-YJVYTKLHSA-N 426.517 1.158 30 3 IDEF CCCN(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95715707 FFSVKHHTCAKQLX-LVCYWYKZSA-N 438.590 1.795 30 1 IDEF CCCN(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95725932 SZUGEDXALFBHEQ-OOSNJVJTSA-N 438.590 1.529 30 1 IDEF CCCCCC[C@@H]1CN[C@@H]2C=CC(=CC=CC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@]23O[C@H]13 2356504173 GUSMHFARJHQRFN-HEXSUQLKSA-N 431.533 1.570 30 1 IDEF CC(=O)OCC1=C2C(=C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@@H]2OC(=O)C=C(C)CO)OC1=O 2356606933 JKJSATPBPQZYLO-CKRFGLGXSA-N 432.425 1.419 30 1 IDEF 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C=C(C)[C@H]1Cc2oc(cc2C=O)[C@H](O)[C@@](C)(O)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1 101571537 HDOFLMSTYCZGEX-VZAFUQEPSA-N 434.441 1.400 30 1 IDEF CCCc1c(O)ccc2c1O[C@H]([C@@H](O[C@H](C=O)CO)n1cnc3c(N)ncnc31)CC2=O 587475661 NGESVPHMISKNJC-BSPLBBPOSA-N 441.444 1.176 30 1 IDEF O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1 40764265 IGVDJPSGLJUMJD-IAGOWNOFSA-N 431.470 1.825 30 1 IDEF CCN(CC)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21 49045286 MZMRHGDCPYWCCN-UHFFFAOYSA-N 432.525 1.883 30 1 IDEF CC1(C)CC[C@@H](O)[C@@]2(CO)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 85542237 ALABFKZEVYHXOV-HPLKUZNISA-N 446.540 1.876 30 1 IDEF biogenic,in-vitro CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95727397 PNGDVIBBDDMGPZ-PDOICOKGSA-N 446.548 1.085 30 1 IDEF COc1cc2c(cc1OC)[C@@]13CCN(C)C[C@@]45O[C@@H]4CO[C@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O 141022525 RYJBYRAOLAWKPE-BWFDLDMASA-N 440.496 1.138 30 1 IDEF C=C(C)C(=O)OC[C@]12C[C@@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](OC(=O)C(=C)C)[C@@]2(C)[C@@]12CO2 169358600 UKRVCXMOZOIVPA-GOHKVFFOSA-N 434.485 1.208 30 1 IDEF O=C(CCCCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(C(=O)NO)cc1 473107781 KSPLLHLTCFPSSV-UHFFFAOYSA-N 431.470 1.437 30 1 IDEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(Br)c3[nH]2)cc1 586935238 GHTZSEJNLXBMQI-UHFFFAOYSA-N 448.302 1.792 30 1 IDEF CCCCCCCCc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 1772641807 YVWGSDRSYRDYCF-OUUBHVDSSA-N 448.534 1.595 30 1 IDEF COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4[C@](C)(OC(C)=O)C(=O)[C@H](O)[C@H]([C@@]2(C)C1=O)[C@]34C 2356557747 AECGYJNECBGNRT-GXUATZJASA-N 434.485 1.581 30 1 IDEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(O)n[nH]c4c3)CC(=O)NC1=O)C2 96173505 OJRBTWDDGQXODG-HSZRJFAPSA-N 448.410 1.457 30 1 IDEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc(C#N)c1)C1=NCCN12 200671871 GJCUSMOAKRMQRM-LJQANCHMSA-N 442.527 1.538 30 1 IDEF CCOC(=O)c1cnn2c1NN=C(C(=O)OC)[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F 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1.596 30 1 IDEF C=C(C)C/N=C1/S[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(N)=O 104101146 DOAMNTJANBLBEF-PFKVCDDJSA-N 434.543 1.750 30 3 IDEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 8035674 XCTZBHKPMVCQRX-WNVNTQGRSA-N 449.548 1.832 30 1 IDEF CCCN(C)C[C@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95715705 FFSVKHHTCAKQLX-DBXWQHBBSA-N 438.590 1.795 30 1 IDEF O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1 169348199 UZCDAKZJZNUDRL-UHFFFAOYSA-P 434.456 1.155 30 1 IDEF C=C(C)[C@]12O[C@@]3(C)O[C@H]1[C@@H]1C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O 2356536158 PXFYLWZOFVKKBG-ARDQFBOMSA-N 446.496 1.556 30 1 IDEF COc1cc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O 13152683 ZMSXRKCOSUMMEC-CIQFFKNSSA-N 447.516 1.739 30 1 IDEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O 169356510 XCTZBHKPMVCQRX-JPTSXWLDSA-N 449.548 1.832 30 1 IDEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(NCCN)ncnc21 587890831 WLCJWPILOZELAV-UHFFFAOYSA-N 432.315 1.751 30 1 IDEF C[S@@+](Cc1ccc2cc1C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N2)c1ccccc1 29331683 UKFKSUWFKBRRJK-PLTNMMHCSA-O 441.577 1.790 30 1 IDEF CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(COC)C(C(=O)O)=C3C[C@@H]2[C@]42CC=CN1C2 103524829 MZGLNJFKRAHOTG-CWTDFWKESA-N 425.529 1.609 30 1 IDEF biogenic,in-vitro C[C@@H]1C[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@@]3(O)[C@@H](C)O1 2356463611 GJVBZZJWSFHTBR-IABZQYNDSA-N 442.420 1.157 30 1 IDEF CCOC(=O)[C@@]1(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)C(=O)C(=O)N1c1ccccc1 100207747 IROMPQCBXOJPLO-YYTOJMEDSA-N 444.469 1.040 30 3 IDEF CC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 72177541 MFHWGKODVGXKDU-ZQGJOIPISA-N 432.900 1.848 30 1 IDEF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2Oc2ccc3c(c2)OCO3)c1 2356314383 GCNJNGVFFRLOQI-DGQTTZFYSA-N 448.439 1.563 30 1 IDEF C=C[C@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@@H](OC(C)=O)C[C@H]1C(C)(C)C(=O)[C@@H](OC(C)=O)C[C@]12C 2356585644 WZFBYIVEAOCPFI-WIJWDCIYSA-N 448.512 1.957 30 1 IDEF C[C@H](O)[C@H](O)C=CC=Cc1cc(O)c2c3c1C1=C(CO[C@@H](CO)C1)C(=O)[C@@]3(C)OC2=O 2356803520 XEMGWGTWWWNVQF-OFXPQLQASA-N 428.437 1.206 30 1 IDEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711672 UDBBETYDVSTACU-TXPKVOOTSA-N 431.533 1.293 30 1 IDEF CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@@](C)(O)c3ccccn3)cc1-2 215759273 QLWXNJSUADKFCS-HSZRJFAPSA-N 449.442 1.194 30 1 IDEF C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O 653785893 JHVAHEHLMLLUBK-KUHUBIRLSA-N 446.504 1.527 30 1 IDEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(=O)C(C)(C)O)[C@@H](OC(=O)C(C)C)[C@H]12 2356535506 BUCVLNRNADZCKH-YRXWBPOGSA-N 436.501 1.994 30 1 IDEF CNC(=O)[C@H](C)NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O 2356763393 GWKLBGJICWVQTP-MLMJSJRWSA-N 428.441 1.293 30 1 IDEF C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)[C@@H]1C(=O)NO 28973727 BXQLLVHURXNRLY-UYAOXDASSA-N 438.477 1.814 30 1 IDEF C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 169294922 WQUPTLSJHYAABH-LJRQGQEFSA-N 427.545 1.831 30 1 IDEF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)c2c(O)c([C@]3(O)CC[C@H](O)[C@H]4O[C@H]43)cn(O)c2=O)C1 238765871 XYUAOFMUDNWQRJ-WLHSATJRSA-N 445.512 1.958 30 1 IDEF CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](CC(=O)c2ccc(Br)cc2)cn1C 169339290 OWFIIBXFBWBLNY-WMLDXEAASA-O 439.330 1.641 30 1 IDEF CN1C(=N)N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@H]2S1(=O)=O 1857556077 WHPBHJQRLDCBOO-YLJYHZDGSA-N 440.485 1.371 30 1 IDEF C[C@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@]23O 1857633692 ZNOSJWPDZUFPQD-WBTZUOPNSA-N 442.464 1.675 30 1 IDEF C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]1(COC3=O)[C@H]2[C@H](OC)OC[C@@]2(C)CC[C@H]1OC(C)=O 2356551409 FEZHQZDFFFNOGI-BUFKUEARSA-N 434.485 1.393 30 1 IDEF C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)Nc3cccc(SC)c3)CN21 2356809950 AUJIELKYNKZBSN-NUJGCVRESA-N 429.546 1.001 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95869539 HABPCLIMXOARHP-WPFOTENUSA-N 435.499 1.550 30 1 IDEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O 95734756 OBRGIGMGBKKHMR-KGVIQGDOSA-N 443.569 1.812 30 1 IDEF CC[C@@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OCC(C)C)[C@@H]1CC2 102832446 NIPIDTIWAFRWBM-PTAHAHKDSA-N 442.516 1.542 30 1 IDEF CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CNC1CC1 653765515 GOMYBNJUMRZFCL-GHXUWNTASA-N 447.442 1.707 30 1 IDEF C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@@H]1[C@]2(C)CC[C@H](OC=O)[C@]1(C)COC(C)=O 2356670902 HBYLHGKKOUVQNX-IADZFGETSA-N 448.468 1.086 30 1 IDEF C=C(C)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O 2356741325 CAJCEJBCFVESEX-LILXYRQWSA-N 442.420 1.634 30 1 IDEF C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H]([C@@](C)(O)C[C@H]3OC(C)=O)[C@@]23OC(=O)C(COC(C)=O)=C13 2356746144 XLURDMRYVXKQFN-WSXYLKINSA-N 448.468 1.372 30 1 IDEF C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)OCC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 38153667 XQNXQOFHWNNNLL-AXWIGPOASA-N 426.506 1.740 30 1 IDEF NC(N)=NCCc1cc(O)ccc1-c1oc2cc(O)cc(OCCCO)c2c(=O)c1O 85569492 VIGZJCXYSJAVQN-UHFFFAOYSA-N 429.429 1.154 30 1 IDEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356530972 XSZRIJMSPWSOAV-FYQPLNBISA-N 448.468 1.706 30 1 IDEF C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O 13804955 DPSACRPAGXGNKE-CMDGGOBGSA-N 443.301 1.845 30 1 IDEF C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@@H]1[C@]2(C)CC[C@@H](OC=O)[C@@]1(C)COC(C)=O 238753099 HBYLHGKKOUVQNX-KZUQWHDNSA-N 448.468 1.086 30 1 IDEF C=C1[C@@H]2[C@@H]3[C@](C(C)=O)(C[C@H]1O)C(=O)O[C@@]3(C)[C@H](O)[C@]13C[C@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@]21O3 2356516033 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1.057 30 1 IDEF C=C[C@@H]1[C@@H](O)C[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 299848417 PALXRPIPFWOBFC-GNJSMQKOSA-N 430.563 1.932 30 1 IDEF C=C1CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O 2356626342 UBKIBKNWRDSTBV-SWBPCFCJSA-N 448.468 1.704 30 1 IDEF CC[C@H](C)[C@H](OC(=O)[C@H](O)C(C)(C)O)C(=O)O[C@@H](C=CC=CC=CC(=O)O)[C@@]1(C)CO1 2356700975 ONOBRFRRMLDPES-WWDWMHKXSA-N 440.489 1.530 30 1 IDEF C[C@@]12CC[C@@H](O)CC1=C(O)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1 2356791762 IYBZBAXHTAZAJZ-BTKVJGODSA-N 429.450 1.106 30 1 IDEF C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)[C@@H]3O)O1 13431288 NCYYYSSAGZJHHG-AUKDSKBCSA-N 428.437 1.630 30 1 IDEF C(=N\N=C1NCCCN1)\c1ccc2nc(-c3ccc(/C=N/N=C4NCCCN4)cc3)cn2c1 31872684 MJQOADGXZXEZLD-BOUHJIPRSA-N 442.531 1.547 30 1 IDEF Cc1ncc(COP(=O)(O)O)c(C/N=C(\CNc2ccccc2O)C(=O)O)c1O 98207946 MKNJFLJOSVXALN-XMHGGMMESA-N 425.334 1.548 30 1 IDEF in-vitro C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](OC(C)=O)[C@H]12 2356436189 DTOQMTITXRDCDA-QQLGUCCJSA-N 448.468 1.945 30 1 IDEF C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]13O[C@@H]3C[C@H]2c1ccc(=O)oc1 2356534520 LKJCXBYOBRRWCR-IPEAVNLQSA-N 432.513 1.316 30 1 IDEF COc1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@@H]3N2Cc2ccccn2)cc1 2356840459 MRECQQMAZFNIDG-HVMFNXBNSA-N 428.514 1.291 30 1 IDEF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@]1(CC(=O)NO)CCCc2ccccc21 29463358 CSMCSZQEOPGKEA-RDPSFJRHSA-N 439.512 1.638 30 1 IDEF COC1=C[C@@]23CCN(S(C)(=O)=O)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O 84653737 OSVLEOKZCSAFCU-OYHNWAKOSA-N 449.525 1.970 30 1 IDEF CC(=O)O[C@H]1C[C@H](C)O[C@@]2(O[C@@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 146192686 ZALAFWZWSLVCID-JGLSKJJSSA-N 446.408 1.129 30 1 IDEF CCOC(=O)c1nn(C(=O)c2[nH]nc([N+](=O)[O-])c2Br)c(OCC)c1C#N 587877189 ZTLPFFWDLHJQQO-UHFFFAOYSA-N 427.171 1.412 30 1 IDEF COc1ccc2c(c1)/C(=C1/SC(=Nc3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2 1857647001 HPTUQPXTGAFEMJ-PFONDFGASA-N 430.467 1.557 30 1 IDEF C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356513111 SESPXEQOXXWBNW-IDZYALCFSA-N 436.457 1.841 30 1 IDEF CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](CC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O 43300304 JGEGUIKQWBJQBK-UAZVEYKWSA-N 447.569 1.099 30 1 IDEF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(C#N)ccn4)CC3)c(F)c2)C(=O)O1 27200401 UDMOZTOFIYAIIV-SFHVURJKSA-N 438.463 1.880 30 1 IDEF C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C/C)[C@@H]12 238779261 FRJDOHXLSCQTIL-RBQQWIPGSA-N 448.468 1.945 30 1 IDEF Cc1c([C@H](O)CN2C[C@@H]3[C@H](C2)CN3C[C@@H](O)c2ccc(C#N)cn2)ccc2c1COC2=O 1772610890 HXYIKMIUGXJBHT-HKDUHGGJSA-N 434.496 1.315 30 1 IDEF CN(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 26674396 CPGLTYYWBQEXEK-PMACEKPBSA-N 426.517 1.104 30 1 IDEF C=C(CO)C(=O)O[C@@H]1C[C@]2(C)OC(=O)C(=CC)[C@@]2(O)CC[C@@]2(C)C=C3OC(=O)C(=C)[C@]31O2 2356525520 REGGSYHINPDFTC-YPKJBDGSSA-N 446.452 1.148 30 1 IDEF COc1c(O)c(O)cc(C)c1C(=O)O[C@@H]1CC2=C(COC(C=CC(=O)O)=C2)C(=O)[C@]1(C)O 2356823166 GJNBQACJJQJHGH-IVZQSRNASA-N 446.408 1.516 30 1 IDEF CCC=C[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1F)[C@H]2O 2356829321 IXIHNKAIHMAVOS-ASDBKBKSSA-N 431.416 1.188 30 1 IDEF COc1ccccc1C#CC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)O 29330047 ZDYHILCYVCQAML-HOTGVXAUSA-N 426.406 1.146 30 1 IDEF CC(C)c1ccc(CCN(CC(=O)O)S(=O)(=O)c2cc(/C(N)=N/O)ccc2O)cc1 40860321 UVQWIZQLDXVRAJ-UHFFFAOYSA-N 435.502 1.928 30 1 IDEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C=C4C)c(C)c(O)c3N1C[C@H]1N[C@H]12 53271017 WGVDQAVSXSDCBZ-HWUWGPNOSA-N 440.456 1.260 30 1 IDEF Cc1cc(C#N)cnc1[C@H](O)CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1 144811583 XVHBSQZSXHVVKZ-FCHUYYIVSA-N 436.512 1.625 30 1 IDEF 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C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](C(=O)C3=C[C@H](OC)OC3)[C@@H](O)[C@@H]12 2356637751 CYWDIJUGZRVCHT-VKTDOMNUSA-N 432.469 1.788 30 1 IDEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 84154672 JIEVJXRUYDZFTD-KRQUWSKQSA-N 448.468 1.945 30 1 IDEF biogenic,in-vitro CNC[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95731008 IGKRWIJRXULJPM-FIKGOQFSSA-N 429.542 1.469 30 1 IDEF CCOC(=O)COC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 222091915 HNDQOZQXZZVENW-UHFFFAOYSA-N 426.433 1.350 30 1 IDEF CN[C@@H]1CC[C@H](c2ccc(O)c3c2C(=O)[C@]24O[C@]2([C@H](C)O[C@@H]2CC(=O)O[C@H]24)[C@H]3O)O[C@H]1C 2356335130 UCKANQZWVUWWDC-SUCJWLARSA-N 445.468 1.061 30 1 IDEF O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 72113338 VRLXXSAIAGZVLF-VCOUIDEJSA-N 439.449 1.147 30 1 IDEF CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1 13863163 CPEORQKSEZUEEA-LBPRGKRZSA-N 436.446 1.638 30 1 IDEF 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30 1 IDEF N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1 64564504 AGDIQXJJZSTMQS-JQFCIGGWSA-N 434.418 1.957 30 1 IDEF CC/C(=N/[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(O)O 169714353 XOTZKSBVQNTADG-UVMAJNDESA-N 425.466 1.988 30 1 IDEF CCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1 473129073 FKTZDJXWIOHTJY-CRSSMBPESA-N 429.558 1.688 30 1 IDEF C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccccc2F)cc1)S(C)(=O)=O 653785861 BWWNABQCJGHDSO-PBHICJAKSA-N 446.504 1.527 30 1 IDEF COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1ccccc1C2=O 2356804278 ABFKKAVZAHFUGN-BJKOFHAPSA-N 438.480 1.555 30 1 IDEF C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C2)(C[C@H](O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@]23C)[C@@H]1O 28638854 IJGUJYKGBWNOLS-OMJODNQWSA-N 436.545 1.971 30 1 IDEF biogenic,in-vitro O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1 45299691 GMXIFCSQVFGFBC-WBKMXMRLSA-N 428.533 1.115 30 1 IDEF 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CCOC(=O)[C@@H]1O[C@]12CC[C@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@@H]2O5 84466435 LRXVHEQUQAIGOG-NLSZRDEGSA-N 427.497 1.657 30 1 IDEF CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccn4)CCCCN3[C@H]2CO)cc1 95874295 QDVYWOGHSHKQHP-CMTIAEDTSA-N 446.595 1.989 30 1 IDEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CC[C@H](O)[C@](C)(COC(C)=O)[C@@H]1C=O)[C@@H](C(C)=O)OC3=O 2356345875 CMMQSPXUURNCEY-YXNKCMHASA-N 446.496 1.568 30 1 IDEF CC[C@H](C)[C@H](NC(=O)CCCc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCNC(=N)N 2356800993 QJGKRJNQRBRVMM-KNBMTAEXSA-N 433.553 1.193 30 1 IDEF C[S@+](Cc1ccc2c(c1)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N2)c1ccccc1 29321192 FRYWQJAEFKXUBG-QJWGWKRISA-O 441.577 1.790 30 1 IDEF N#Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC[C@@H]3C(=O)NO)cc2)c1 13441644 VODMHORGCWILKX-VQIMIIECSA-N 431.470 1.157 30 1 IDEF COc1cc2c(cc1OC)S(=O)(=O)N(C)[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2 13864464 RVMZUHOZKYCBJC-DLBZAZTESA-N 432.498 1.175 30 1 IDEF C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236826 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CCNC(=O)c1cccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc32)c1 145227321 LYCBLKDWVMDZSU-UHFFFAOYSA-N 429.502 1.891 30 1 IDEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCCN 40763376 NOAYDPAESGHHQX-TXKVDOGBSA-N 448.479 1.779 30 1 IDEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@]45CCO[C@@H](CN4)C5)cc3)cc21 169710004 FNFKANIAANVVRI-BKSPAHHJSA-N 430.508 1.944 30 1 IDEF CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]1(O)C(=O)N[C@@]2(CCO)O[C@H]21)C(=O)OC 2356672207 AIBXKQALOBROCW-AKIFATBCSA-N 431.485 1.408 30 1 IDEF CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CC3CCCCC3)C2)nc1C 96283082 WGFQRYABVMIEHB-UHFFFAOYSA-N 448.545 1.901 30 1 IDEF Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 105495023 SLOREAVKHBCWAX-ACUMWEPGSA-N 448.475 1.335 30 1 IDEF C[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12 1772623966 IVDOMTXKXYXLSD-CJNGLKHVSA-N 447.503 1.181 30 1 IDEF CCNc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772628013 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C=C(CO)C(=O)O[C@@H]1C[C@]2(C)OC(=O)C(=CC)[C@@]23CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@]12O3 2356444227 OWVSJZMPMWDECG-VALOIYGASA-N 446.452 1.039 30 1 IDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356603636 IBWAIEKYWSHIKB-JUWQJDDGSA-N 438.473 1.005 30 1 IDEF CNC[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95715948 VPMQAIXEGFOQHC-FIKGOQFSSA-N 429.542 1.469 30 1 IDEF O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)c1ccccc1 1772627928 RXGKBTRSTFNBJQ-BJLQDIEVSA-N 449.573 1.514 30 1 IDEF CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95871651 GFXKOPMAKPRQFC-XJUOHMSHSA-N 442.512 1.546 30 1 IDEF COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1 103203835 KMUQASNYASRVBZ-UHFFFAOYSA-O 441.489 1.521 30 1 IDEF CS(=O)(=O)c1ccc([C@@H](C#N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1 1772578343 YWOISVBWYNAERO-QGZVFWFLSA-N 438.517 1.239 30 1 IDEF C=C(CO)C(=O)O[C@@H]1C[C@]2(C)OC(=O)C(=CC)[C@@]23CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(=C)[C@]21O3 2356444226 OWVSJZMPMWDECG-RTWDFRIMSA-N 446.452 1.039 30 1 IDEF N[C@@H](CN1C=CC(=O)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1)C(=O)O 587348502 XTFSMSVLRGFYGW-XWFZLUIHSA-N 426.400 1.439 30 1 IDEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1C[C@@H]1NC(=O)[C@@H](C)NC1=O 2356524608 LRRYXTKTIYROOY-VMDGZTHMSA-N 427.545 1.851 30 1 IDEF CN(C)C1=N[C@H]2C3=CC(=[N+]([O-])O)C=CC3=C([N+](=O)[O-])[C@H]([C@@H]2[N+](=O)[O-])[C@@H]1c1ccccc1 377934518 HJAQMSOKJGKYDQ-ZMMAXQRCSA-N 425.401 1.755 30 1 IDEF C=C1CC[C@H](C(C)C)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)C=C(C)CCC1=O 2356305666 USYPVYIHOINDQE-XNHURNCMSA-N 440.533 1.660 30 1 IDEF C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 2356447077 LJKGHMJIYVXYAL-FIONIOFSSA-N 434.441 1.555 30 1 IDEF C=C(C)C(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@@H]1C(=O)[C@@H](OC(=O)C(=C)C)[C@@]2(C)[C@@]12CO2 17125293 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C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O 253697457 BGSOJVFOEQLVMH-GYKIMFSQSA-N 442.445 1.899 30 3 IDEF in-vitro CCOC(=O)N1CCN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCC#N)CC1 82065661 WNCBUORPAPCQEE-KRWDZBQOSA-N 433.534 1.412 30 1 IDEF C[C@@H]1OC(=O)c2c(O)cc(N3CCNCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C 169334658 BIVFOFJBHNICBI-NVMPGBLOSA-N 430.501 1.247 30 1 IDEF C/C=C(\C=C(C)\C=C(C)\C=C/C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC 238772670 FZFYFSUIOSWLHW-DNKYRUDFSA-N 431.485 1.408 30 1 IDEF COc1ccc(CN2C(=Nc3ccccc3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@H]32)cc1 2356310885 SBOHTMZECCKYNI-USYVTKNRSA-N 427.526 1.896 30 1 IDEF C=C(CO)C(=O)O[C@@H]1[C@H](OC(C)=O)C(C(=O)OC)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]12 2356637128 ICEIJFRCKGRRDW-MKXGPGLRSA-N 434.441 1.316 30 1 IDEF CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc3c(cc2S1(=O)=O)OCCO3 13864487 JXPOSONKGPLCCC-KRWDZBQOSA-N 442.493 1.749 30 1 IDEF C[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 220096833 VNJHVBGGTCOYDN-CRAIPNDOSA-N 431.448 1.813 30 1 IDEF C=C(CO)C(=O)O[C@@H]1C[C@]2(C)OC(=O)C(=CC)[C@@]23CC[C@](C)(O)C=C2OC(=O)C(=C)[C@]21O3 2356593281 FNUSHDMDOXMXEA-YPKJBDGSSA-N 446.452 1.148 30 1 IDEF C=C(C)C/N=C1\S[C@H](C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(N)=O 104101149 DOAMNTJANBLBEF-AEWZPABSSA-N 434.543 1.750 30 3 IDEF NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(I)cc32)cc1 13470445 VRRFNXAZWIOJGC-UHFFFAOYSA-N 442.238 1.707 30 1 IDEF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)C1=O 13740606 XUCBKXFHWBBCRP-RBNQXFGJSA-N 437.364 1.013 30 1 IDEF Cc1ccc(C(=O)CCCOC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1C 96168670 KOAIZROIYASGEY-CVEARBPZSA-N 440.474 1.813 30 1 IDEF COc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O 40410471 WSZPVEPHZIBFKY-FQEVSTJZSA-N 430.468 1.738 30 1 IDEF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC1CC1 1772654865 BUMZBVAIJDWMKD-MRXNPFEDSA-N 438.467 1.682 30 1 IDEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@@]3(O)O[C@H]1OCCCC)C(C)(C)CC[C@H]2O 2356528762 HFOYBPKZZDOLDW-JMLFNKEZSA-N 436.545 1.518 30 1 IDEF Cc1cccc(C)c1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1 28372952 SGQACAXGGCVZOS-TZIWHRDSSA-N 435.498 1.682 30 1 IDEF COC1(OC)C(N2CCOCC2)=C(Cl)C(=O)/C1=C(/C=C/N1CCOCC1)C(C)=O 103949469 HTDPEXLDSDWOCH-NVYONWKRSA-N 426.897 1.072 30 1 IDEF CC=C(C)C(=O)O[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@H](C)CC[C@H]2O 2356527079 VRLYZDQATXRJGD-BHXPWZQESA-N 434.441 1.435 30 1 IDEF CCOC(=O)NC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@@H]2CC(C)C)[C@@H]1OC 26832940 AFOCVGXBWOEVIU-HZWIUQJVSA-N 447.481 1.307 30 1 IDEF O=C(/C=C/c1cccc(NC(=O)Nc2ccccc2)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 299830816 PJBUUJOAYMNSQP-XWNFXAJOSA-N 442.468 1.145 30 1 IDEF CCCCCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49775541 AKVUSGVIDMXJFH-TXRZWFJJSA-N 446.508 1.229 30 1 IDEF CC(C)(CS(=O)(=O)c1ccc(-c2cncc(F)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857590778 ISURLBXHWWQVTE-INIZCTEOSA-N 432.477 1.571 30 1 IDEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@](C)(O)CC[C@@H](OC(C)=O)[C@@](C)(O)CCC2=O 2356570141 XNUSUQRFMUYLKV-IONVHRFISA-N 426.506 1.582 30 1 IDEF C=C1CC[C@@H](O)C(C)=CC[C@H](C(C)C)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)C1 2356670066 YYLJYKUALXBFTH-GRODGSGESA-N 442.549 1.452 30 1 IDEF CC[C@@](C)(O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1 219311413 VWKCUYRNWHGYTG-NTGPZHEGSA-N 440.523 1.801 30 1 IDEF CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)c1 143202076 VUCFAFRVHRIURK-IBGZPJMESA-N 427.526 1.816 30 1 IDEF COc1cc(CC#N)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205020169 MKKYNYVSTNCHIX-ZROIWOOFSA-N 446.427 1.746 30 1 IDEF CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95716068 IWZGFFZCINKEOB-LLGFUMIMSA-N 436.574 1.941 30 1 IDEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cn[nH]c3)CC(=O)NC1=O)C2 96173779 TXMKELPFBMQRIB-XMMPIXPASA-N 441.447 1.521 30 1 IDEF COc1ccc2c(c1OC)N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14 137437493 JFBIAVWMCXUMBQ-PQNYVTIGSA-N 440.496 1.138 30 1 IDEF CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)CC2)CC1 1857640820 QYPYPGAQNSLSMG-UHFFFAOYSA-N 445.520 1.831 30 1 IDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@H](OCC(C)C)[C@@H](OC(=O)C=CC)[C@H]12 2356690914 PYCLSFYZDXFSKA-UKLJFXOYSA-N 436.501 1.741 30 1 IDEF CC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 28762142 BRLIETXDCIOKOG-QMEPDAPTSA-N 438.524 1.586 30 1 IDEF CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](O)[C@H](C)[C@@]23O)C1=O 34799943 KYSNNXFSOZZRJL-UGRYWUBSSA-N 434.529 1.137 30 1 IDEF N#Cc1c(-c2ccc(OCC(=O)NCCO)cc2)c(C#N)c2nc3ccccc3n2c1N 72175438 USXCWYOQEVOBOA-UHFFFAOYSA-N 426.436 1.967 30 1 IDEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccnc(CO)c3)cc21 1857634892 KDXWPRNEWSBNGK-IBGZPJMESA-N 432.432 1.630 30 1 IDEF C#CCNC(=O)c1cc2c(N3CCOCC3)nc(-c3c[nH]c(=N)cc3C(F)(F)F)nn2c1 1911574681 PNZXNIVJCILNMP-UHFFFAOYSA-N 445.405 1.422 30 1 IDEF C=C1C(=O)[C@@]23C[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@]12CO[C@H](OC)[C@H]1C(C)(C)CC[C@H]2OC3=O 2356455860 KGIKMGNTHKOTJM-GHOBHUAESA-N 434.485 1.391 30 1 IDEF CO[C@@H]1CN(c2ccc(C#C[C@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O 473169305 NDEOTZXSBKCQLS-MZKUHISZSA-N 433.552 1.677 30 1 IDEF CCC=C[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1F)[C@@H]2O 2356829323 IXIHNKAIHMAVOS-JJOMKDJCSA-N 431.416 1.188 30 1 IDEF O=C(NCc1cccs1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@@H]12 2356857207 SHEZEXXXHLLBNG-FGPFUNDFSA-N 447.538 1.596 30 1 IDEF COc1cc2c(cc1OC)[C@]1(COC(CN3CCN(C=O)CC3)=CC1=O)N(C)[C@@H](C)C2 962626583 FWYORYYSSFYVCH-HJPURHCSSA-N 429.517 1.033 30 1 IDEF C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 2356316127 FBEPMRHQAGITOG-FBAVJYIMSA-N 442.549 1.142 30 1 IDEF C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)C[C@H](O)[C@H](OC(=O)c7ccccc7)[C@@]47[C@H]6[C@H]5C[C@@]3([C@@H]1O)[C@@]7(O)C2 2356585292 LAIHGJZOCGJRHY-HRWRUGAKSA-N 449.547 1.744 30 1 IDEF CO[C@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C=C4C)c(C)c(O)c3N1C[C@H]1N[C@H]12 53271021 WGVDQAVSXSDCBZ-QYMSMBKKSA-N 440.456 1.260 30 1 IDEF CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95702152 TVSZYYAPOBHKAK-QYWGDWMGSA-N 434.558 1.695 30 1 IDEF CCCN(C)C[C@@H]1Oc2cc(C#CCOC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95715704 FFSVKHHTCAKQLX-WFXMLNOXSA-N 438.590 1.795 30 1 IDEF COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)cc1 2356746906 YSZJKTQRCNOGKF-FKIZINRSSA-N 427.409 1.640 30 1 IDEF CSC[C@@H]1NC(=C2CC=CC2=O)[C@H]([C@@H](C)[C@]2(O)C(=O)N(C)c3ccccc32)NC1=O 2356803057 WRIHBAZFGUFNHT-KHBPVGAISA-N 427.526 1.089 30 1 IDEF 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1.695 30 1 IDEF CC/C(=N/[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(O)O 169714352 XOTZKSBVQNTADG-STVAMEIVSA-N 425.466 1.988 30 1 IDEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)C[C@H](OC(C)=O)C[C@](C)(CO)[C@@H]1COC(C)=O 2356356318 ZIWZOJHKMXAIDO-STTLPERRSA-N 448.512 1.975 30 1 IDEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@H]3[C@@]4(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1O)C(C)(C)[C@@H](O)C[C@H]4O 2356621576 IGTOQFPPVHITJK-UMLNWSRZSA-N 436.545 1.971 30 1 IDEF CCCNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27904074 JSTLYANOWCESGX-KRWDZBQOSA-N 448.593 1.133 30 1 IDEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4=CCN=C4)nc3)NC(=O)N=C1O)C2 96173815 LRZWPJWWZWGKKI-XMMPIXPASA-N 441.447 1.984 30 1 IDEF Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@]2(C#Cc4cccnc4)NC(=O)NC2=O)C3)cn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c3ccc(C#N)c(I)c3)C(=O)[C@@H]12 13982469 DPNKJFYQVAIRFI-DCRFOKDXSA-N 438.221 1.581 30 1 IDEF C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 169354981 BPBLWAOACBTLHZ-CSNWYRLESA-N 427.545 1.831 30 1 IDEF CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95716243 IWZGFFZCINKEOB-XGHQBKJUSA-N 436.574 1.941 30 1 IDEF N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(N)=O)n1 143697634 RJFYTUSXTCXQDV-JQWIXIFHSA-N 425.392 1.274 30 1 IDEF CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC 2356655530 FZFYFSUIOSWLHW-PMVMPFDFSA-N 431.485 1.408 30 1 IDEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 523042062 FRJDOHXLSCQTIL-RNDORVTISA-N 448.468 1.945 30 1 IDEF biogenic COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1ccccc1C2=O 2356804281 ABFKKAVZAHFUGN-ZEQRLZLVSA-N 438.480 1.555 30 1 IDEF C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCO)c1=O 13804952 PRHQVRHTDTWYNL-BQYQJAHWSA-N 429.274 1.455 30 1 IDEF CC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95716246 IWZGFFZCINKEOB-CSODHUTKSA-N 436.574 1.941 30 1 IDEF C[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 220096969 VNJHVBGGTCOYDN-QAPCUYQASA-N 431.448 1.813 30 1 IDEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc[nH]c(=NCC)c3)cc21 1857749088 CURSHPZSFGXXOG-LJQANCHMSA-N 445.475 1.992 30 1 IDEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@](C)(O)CC[C@@H](OC(C)=O)[C@](C)(O)CCC2=O 2356570142 XNUSUQRFMUYLKV-NGRMMRFWSA-N 426.506 1.582 30 1 IDEF COC(=O)C[C@](C)(O)CC(=O)OC[C@]1(C)CC(=O)C=C(C)[C@@]1(O)C=CC(C)=CC(=O)O 2356615489 HYLRJQAAQIOOIP-FKBYEOEOSA-N 438.473 1.477 30 1 IDEF Cc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)c1C#Cc1ccc(N)nc1 148832582 RTWCHJYGOFLPDB-UHFFFAOYSA-N 442.523 1.579 30 1 IDEF COc1ccc2ncc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2n1 169354088 IIJVDKDQMHKCMR-UHFFFAOYSA-N 433.516 1.629 30 1 IDEF CC(C)Nc1cc(-n2cnc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772643506 ZYFYMVODNZNXCC-MRXNPFEDSA-N 440.483 1.928 30 1 IDEF C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)(O)C(C)(C)OC(=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21 2356287199 DXKSLIBYHOQKHH-GQTOQBHESA-N 436.457 1.537 30 1 IDEF N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccncc4)CC3)CC2)cc1 27553599 RJLTZDMTABCJHV-UHFFFAOYSA-N 439.541 1.703 30 1 IDEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@](C)(O)CC[C@H](OC(C)=O)[C@@](C)(O)CCC2=O 2356570140 XNUSUQRFMUYLKV-DOWBZYPLSA-N 426.506 1.582 30 1 IDEF Cc1ccccc1S(=O)(=O)/N=C(\O)N(Cc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)NO 27557069 DFFQNYHGFUEGBO-ZDUSSCGKSA-N 436.446 1.902 30 1 IDEF CC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C 1857570451 KQHMDIMOYFLIDS-JITMDVJPSA-N 448.556 1.527 30 1 IDEF C[C@]12[C@H](O)C(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=COCC=C1 2356502166 ZNJPDDDOAKUKHW-UBADJTQJSA-N 432.513 1.035 30 1 IDEF COCO[C@H]1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1 27522054 XXOLBMKULOJKQR-HIFRSBDPSA-N 434.536 1.074 30 1 IDEF CCc1nc(N)nc(N2CCC(O)CC2)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1 169697502 WXFLNXCFUJIOPX-UHFFFAOYSA-N 430.534 1.057 30 1 IDEF C=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 523042158 LJKGHMJIYVXYAL-NIWVQZBGSA-N 434.441 1.555 30 1 IDEF biogenic OC(F)(F)CN=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=Nc2cc(F)cc(F)c2)[nH]1 1857774455 NWWKVNSSEZNRHV-UHFFFAOYSA-N 437.279 1.939 30 1 IDEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C 95716679 MUJUOGZDPRDBCU-JBYIUTFZSA-N 443.569 1.812 30 1 IDEF Cc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1 96934265 XMVQXBAGOTVZDD-GOSISDBHSA-N 441.529 1.710 30 1 IDEF N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1 103242383 OHLPDKKKTKKBGK-RBSFLKMASA-N 439.921 1.007 30 1 IDEF C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@]23O 2356335421 ZNOSJWPDZUFPQD-BQNLCHMGSA-N 442.464 1.675 30 1 IDEF CC(=O)O[C@@H]1C[C@]2(O)C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]12CO2 2356563403 AOLKDXFBABOMHP-XCTOGPPJSA-N 440.489 1.857 30 1 IDEF CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc3c(cc2S1(=O)=O)OCCO3 13864486 RWTOGVAROQPURD-INIZCTEOSA-N 428.466 1.359 30 1 IDEF CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1 28861990 DYUKSKSACQYNBM-UHFFFAOYSA-N 435.546 1.666 30 1 IDEF CCCN(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95725929 SZUGEDXALFBHEQ-BMQTXXJKSA-N 438.590 1.529 30 1 IDEF O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 101972149 VRLXXSAIAGZVLF-WQXXEBRGSA-N 439.449 1.147 30 1 IDEF Cc1cc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3ccc(C#N)cc3)CN(C)C(=O)C2)no1 2356419327 NXBKZILDRGOKQX-OALUTQOASA-N 437.500 1.918 30 1 IDEF C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(C)=O)C[C@]3(OC(C)=O)C(=O)C(C)=C[C@H]32)[C@H]1O 40422870 VFUHJSVIGVMYCC-GKPSPEHXSA-N 448.512 1.382 30 1 IDEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=N)C=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 169365785 HAVDJBAPXOBCGN-ZPYPVQIUSA-N 425.445 1.320 30 1 IDEF CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1OC[C@H](O)[C@@H](CO)O1)=C(OC)C3=O 238731077 OVYINHDUCFPXIJ-UMPGKWJCSA-N 446.452 1.999 30 1 IDEF Cc1cc(C)cc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCCCC4)[C@H]3S2)c1 2356299132 YPEIVWNKIPQUQW-PFAUGDHASA-N 446.617 1.708 30 1 IDEF CC(=O)O[C@H]1CO[C@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17260886 UKXFHRCDUJHKKR-DFGXFYAUSA-N 448.457 1.175 30 1 IDEF Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 73199138 XJDOURSPJPXGAZ-RGVLZGJSSA-N 431.499 1.573 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95867133 RYIYYVSYIIRSTI-WPFOTENUSA-N 435.499 1.550 30 1 IDEF CCOC(=O)[C@@H]1O[C@@]12CC[C@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@@H]2O5 100665314 LRXVHEQUQAIGOG-IXSPPJIWSA-N 427.497 1.657 30 1 IDEF CC(=O)OCC(=O)[C@@]1(O)[C@](C)(O)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 253632598 BGBSKYMNVNLVEI-CIGIPYDGSA-N 432.513 1.489 30 1 IDEF CS(=O)(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)n1 587895063 BXSCMWVUHMPPRT-UHFFFAOYSA-N 442.280 1.596 30 1 IDEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)C[C@@H](O)[C@@H]2c1ccc(=O)oc1 2356453307 UIZLNEHNQJELIE-RSBBHZSSSA-N 432.513 1.507 30 1 IDEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]45[C@@H](OC)O[C@@H](O)[C@H]4C(C)(C)CC[C@H]5OC(=O)[C@@]3(C2)[C@@H]1OC(C)=O 2356630914 JMEJIJSRFAXZCN-VQHRNRGQSA-N 436.501 1.531 30 1 IDEF CCCNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27904067 JSTLYANOWCESGX-QGZVFWFLSA-N 448.593 1.133 30 1 IDEF CCCCCC[C@H](CC(=O)NO)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC 26400844 IJQHRVZFTGGUJN-MSOLQXFVSA-N 443.566 1.506 30 1 IDEF C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@@H]1[C@](O)(CCO)NC2=O)C(=O)OC 263636458 FZFYFSUIOSWLHW-OPRRPGLTSA-N 431.485 1.408 30 1 IDEF CC(=O)O[C@@H]1CC(=O)C(C)=C[C@H]2C=C(C)C(=O)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)C=CC1(C)C 1857573248 QNBGQSXTPDQFHU-XOJSTODYSA-N 448.512 1.979 30 1 IDEF COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cccc2C(=O)NO)cc1 26750413 WGMQZHYPIKBUML-UHFFFAOYSA-N 435.502 1.472 30 1 IDEF CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2 42878882 QMLKOAIFZYNZEQ-HIXSDJFHSA-N 443.548 1.864 30 1 IDEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC(C)=O 42887943 IYWHJYKWKCMAGI-LTDHTRFUSA-N 448.512 1.519 30 1 IDEF biogenic,in-vitro CNC[C@@](O)(CCCCCCCCC[C@H]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1)CC(=O)O 85495436 NOKHXOQHISXXNY-UKPGDCENSA-N 438.613 1.689 30 1 IDEF biogenic,in-vitro COc1cc(O)c2c(c1C(=O)NCc1cccnc1)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C 169723309 LDOITAQBXLFHNK-UZUQRXQVSA-N 436.420 1.617 30 1 IDEF N#CCC(=O)N1C[C@@H]2CC(Nc3nc(Nc4cnn(CCO)c4)ncc3Cl)C[C@H]2C1 1772585703 LSBWKAJSFTUYAF-STQMWFEESA-N 430.900 1.625 30 1 IDEF COC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)Cc2ccccc2)n1 1857562695 BXVLDEWRXLFICD-XLIONFOSSA-N 425.485 1.939 30 1 IDEF CCOC(=O)/C(=C\[C@H](C#N)C(=O)OCC)C(=N)N1CCN(c2ccc(OC)cc2)CC1 37865949 RDHFHCDYKNDFHS-ULXFHHKGSA-N 428.489 1.987 30 1 IDEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1/C(N)=N\O 64560027 JHXRHPDSSRFYTF-MWRKQHRKSA-N 447.423 1.367 30 1 IDEF Cn1c(=O)cnc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21 1772581619 WSJNXHOQZXVRSW-UGKGYDQZSA-N 431.496 1.530 30 1 IDEF C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@@H]1[C@]2(C)CC[C@H](OC=O)[C@@]1(C)COC(C)=O 2356670904 HBYLHGKKOUVQNX-WMBKQDLDSA-N 448.468 1.086 30 1 IDEF CC(=O)Oc1ccccc1C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O 40766893 PINKWMIBDXWZGR-ZWKOTPCHSA-N 444.509 1.842 30 1 IDEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95727393 PNGDVIBBDDMGPZ-LJCCNALRSA-N 446.548 1.085 30 1 IDEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95872054 UPXNLIDIXHKSQI-HOIFWPIMSA-N 436.512 1.575 30 1 IDEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(N(C)C)nc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c1ccc(OC[C@@]2(CNC(=O)c3ccc(C#N)cc3)C[C@H](O)[C@H](O)C2)cc1 2356301488 KALPCBTVYAVYHT-VTYHHJSWSA-N 444.509 1.273 30 1 IDEF C[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@@H]2[C@@H]1C(=O)c1c(O)ncc([C@]2(O)CC[C@H](O)[C@H]3O[C@H]32)c1O 2356322776 AWKZSIYRFHPBKI-NEIZQTNPSA-N 445.512 1.632 30 1 IDEF CCCCCCCCOCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 12405277 ONWWIAOCSBHGKA-CIVUBGFFSA-N 447.536 1.139 30 1 IDEF CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@](C)(F)c2sc(C(N)=O)nc2-3)C1=O 219431319 ZALBCMBLEFHGGO-PMACEKPBSA-N 433.436 1.570 30 1 IDEF COc1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@H]3N2Cc2cccs2)cc1 2356629366 BJTAGWSEULKZPN-MDMSPXHWSA-N 433.555 1.957 30 1 IDEF CC=CC=CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](O)C[C@H](C)O)C(=O)[C@]23O[C@H]3O1 2356665432 GWWPRBVUUXKASM-GORNHRPFSA-N 430.453 1.586 30 1 IDEF CSCC[C@H](NC(=O)[C@H](CCCNC(=O)[C@@H](N)CS)Cc1cccs1)C(=O)O 26674687 HMBVZGUDIZJMIK-SNPRPXQTSA-N 447.648 1.383 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95869535 HABPCLIMXOARHP-WMTXJRDZSA-N 435.499 1.550 30 1 IDEF C/C=C(\C=C(C)/C(C)=C\C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC 238788002 CEXXXNVEGFXPBW-GLMYOMMXSA-N 431.485 1.408 30 1 IDEF COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1 13521056 YJOSMOCGEMCNLK-UHFFFAOYSA-N 434.514 1.888 30 1 IDEF 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N#Cc1ccc(NCc2cccc3cccnc23)c(F)c1CC(=O)NCCONC(=N)N 29043695 MEXWAUWKSSBECY-UHFFFAOYSA-N 435.463 1.931 30 1 IDEF C[C@]12C[C@@H](O)[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12 29127493 DPNKJFYQVAIRFI-IJNPPISZSA-N 438.221 1.581 30 1 IDEF C[C@@H]1OC(=O)c2c(O)cc(OCCN(C)C)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 49072185 ZKTVYIBITZIZSJ-LVTZVRMWSA-N 433.501 1.778 30 1 IDEF CC[C@H]1O[C@@H]2CC(=O)O[C@@H]2c2cc3c(c(O)c21)C(=O)C([C@H]1C[C@@H](O)C(=O)[C@@H](C)O1)=CC3=O 139773139 VXCYZJAOJKUJMO-RBTFZBJXSA-N 442.420 1.643 30 1 IDEF C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(C=NOCCO)c(F)c2F)c(F)c1 263620799 NLXYHBBGDADWQY-UHFFFAOYSA-N 437.374 1.825 30 1 IDEF in-vitro Cc1cc(C#Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1[N+](=O)[O-] 587262826 YIVCXAYSEDDCSC-UHFFFAOYSA-N 433.468 1.929 30 1 IDEF C=CCc1ccc(OCCCCCCO[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)c(OC)c1 2178319931 MGQQVFANVZOBMT-YXIAPDDASA-N 426.506 1.179 30 1 IDEF CN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1 14960835 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30 1 IDEF Cc1ncccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1 28477695 AFKFHHGAXGELQR-APWZRJJASA-N 449.529 1.625 30 1 IDEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C1=O 587039814 VONWEJDURYUADV-KRWDZBQOSA-N 443.529 1.106 30 1 IDEF CCCCCNC(=O)[C@H](Cc1ccc(OCC#N)c(C(=O)O)c1)NC(=O)CCC(=O)O 13473176 MJWQLVUDORZHGL-INIZCTEOSA-N 433.461 1.486 30 1 IDEF CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O 44093785 ZISDJJQLPQLJPO-RDPOXOKHSA-N 440.537 1.928 30 1 IDEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O 95715088 YKAZXIJUKYXOJL-WOYCLPQFSA-N 443.544 1.293 30 1 IDEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)[C@H](OC(=O)C(C)(C)O)[C@@H](OC(=O)C(C)C)[C@H]12 103551559 BUCVLNRNADZCKH-WSLKYRQZSA-N 436.501 1.994 30 1 IDEF biogenic,in-vitro CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)c1C#Cc1ccc(N)nc1 148867610 KOELLVSXLRMOMC-UHFFFAOYSA-N 427.512 1.866 30 1 IDEF CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3onc(C)c23)cc1 3924184 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CNC[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95734505 LZCYHHOYYPSMEH-MBOZVWFJSA-N 436.574 1.331 30 1 IDEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4cc[nH]n4)c3)CC(=O)NC1=O)C2 96173702 QQWKZEBGVSBXQB-XMMPIXPASA-N 441.447 1.521 30 1 IDEF CC=C(C=C(C)C(C)=CC=CC=C(C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC 2356634237 CEXXXNVEGFXPBW-WWNPGLIZSA-N 431.485 1.408 30 1 IDEF C=C[C@](C)(O)CCC=C(C)C[C@H](C=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356765222 CCRJIVNPGUBIIZ-TVTJZYCKSA-N 442.549 1.762 30 1 IDEF O=C([C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cccc4ccccc34)S[C@@H]12)N1CCOCC1 2356833152 IEYUVRWCFJXDMM-HTDHLNIYSA-N 427.526 1.501 30 1 IDEF CCOC(=O)[C@@H]1O[C@@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 169339097 LRXVHEQUQAIGOG-ZCESZJCPSA-N 427.497 1.657 30 1 IDEF C[C@@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-n2nc(C(N)=O)c(C(F)(F)F)c21 219441019 SOSKDERTZIRYSF-GIPWTMENSA-N 448.401 1.431 30 1 IDEF 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431.533 1.293 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1 95871324 FYUZHGMGYQPPGP-JCYRPKCISA-N 431.536 1.340 30 1 IDEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 2356348686 AVJUQDMJJVFSTK-GZMKSWLHSA-N 436.501 1.875 30 1 IDEF C=C1C(=O)O[C@@H]2C=C(C)C(=O)O[C@H](C)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356534322 KQLOSMARIXXBJP-NZVPXVHUSA-N 436.457 1.537 30 1 IDEF C=CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1 2356873114 YEZUXADXWJBOMZ-UTRMSSBJSA-N 426.429 1.731 30 1 IDEF CCCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)C1 13804681 ZFYWVXBCKVCYOL-QGZVFWFLSA-N 442.538 1.165 30 1 IDEF C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(C#N)cc2)[C@H](O)[C@@H]1O 29544597 HLZZOGIMYOXIRK-ZYMKUVSPSA-N 431.485 1.001 30 1 IDEF CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]1(C(N)=O)O[C@@H]1C(=O)CCO)C(=O)OC 2356439334 NPNHTIINNIMBKL-OFNKIYASSA-N 431.485 1.644 30 1 IDEF CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 100574601 ZEVBUAGGGYSFEN-HNENSFHCSA-N 426.498 1.840 30 1 IDEF CNC[C@@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCC[C@@H]4[C@@](O)(C=O)C(C(=O)O)=C(C1)[C@]432 103524700 WUCWLTVFOQTZCJ-NPLUFXINSA-N 442.560 1.333 30 1 IDEF biogenic,in-vitro CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1 1857768790 DXLLSNZJTDGBRA-VUOWKATKSA-N 439.553 1.662 30 1 IDEF C#CCSC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 3821457 FVTCRHGTLFGMDE-QYZOEREBSA-N 433.574 1.610 30 1 IDEF Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 5808710 SLOREAVKHBCWAX-KWVKCVPZSA-N 448.475 1.335 30 1 IDEF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236694 SKUDMQTWRKOELE-QGZVFWFLSA-N 434.924 1.518 30 1 IDEF CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1 95795136 CGCMBOVQMWYHMO-FUDKSRODSA-N 430.570 1.939 30 1 IDEF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)C1 35079668 NOFLWHBOYKZDHC-NEPJUHHUSA-N 432.462 1.722 30 1 IDEF CC(C)[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)NCC#N 82064392 PHCAZYQWFCIOBE-IBGZPJMESA-N 440.573 1.956 30 1 IDEF C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95715065 YKAZXIJUKYXOJL-BZLDKRAPSA-N 443.544 1.293 30 1 IDEF Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@]2(C#Cc4cccnc4)CC(=O)NC2=O)C3)cn1 96173510 CEEVEYZMCRRZNQ-DEOSSOPVSA-N 425.448 1.523 30 1 IDEF CC/C(O)=C/C=C(\O)C1=C(C)C(=O)[C@@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O 1772648611 GZVIFRVZRUGJNO-VTMQAQRKSA-N 429.425 1.609 30 1 IDEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)C 95735165 OBRGIGMGBKKHMR-NJNPRVFISA-N 443.569 1.812 30 1 IDEF Nc1nc(O)c2nc(CNc3ccc(C(=O)NCCCCCC(=O)NO)cc3)cnc2n1 299861385 LAPSXONRKCNPMH-UHFFFAOYSA-N 440.464 1.115 30 1 IDEF Cc1cc(C)cc(N=C2N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN2CCCCC2)C[C@@H](O)[C@H]3O)c1 2356299131 YPEIVWNKIPQUQW-ONUIULTDSA-N 446.617 1.708 30 1 IDEF COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(OC)c4)cc3)[C@@H]2C1 95866876 FBZUAMZBMFXCTA-WRALFONMSA-N 434.492 1.239 30 1 IDEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(S(=O)(=O)NCCO)c1 587897187 UFTWXCUXSJDPNX-UHFFFAOYSA-N 441.336 1.974 30 1 IDEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@H](F)C1(O)COC1 1772615171 AHDQFUWGEYVKDP-KRWDZBQOSA-N 439.451 1.337 30 1 IDEF CC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 299804457 BRLIETXDCIOKOG-XDEXWAIMSA-N 438.524 1.586 30 1 IDEF N#Cc1nc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2nc1C#N 586950710 BCPNBJHTXYGGAM-UHFFFAOYSA-N 444.274 1.966 30 1 IDEF C=CCNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(OC(F)(F)F)cc21 40918903 FWNJYIFSMYIEIP-HAHDFKILSA-N 443.451 1.576 30 1 IDEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CC1)O2 95701951 PJGMWCVTUSSBJN-QINHECLXSA-N 429.517 1.168 30 1 IDEF O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1 473108693 NTUYZJPGZLINLB-UHFFFAOYSA-N 448.413 1.277 30 1 IDEF COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)c1 13140256 VXDPKWWTKCHLHG-VIJRKPPOSA-N 447.516 1.269 30 1 IDEF O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)NO 34324223 RRVIUFXAEJJDNQ-FNORWQNLSA-N 445.497 1.440 30 1 IDEF COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(OC)c4)cc3)[C@H]2C1 95866875 FBZUAMZBMFXCTA-TZBSWOFLSA-N 434.492 1.239 30 1 IDEF Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C(C)C)CC1 169320270 TYRDPCSFZWEJDY-HYARGMPZSA-N 428.493 1.601 30 1 IDEF N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 653808155 YWRRVZYQZWHQKZ-HKUYNNGSSA-N 426.498 1.390 30 1 IDEF Clc1cccc2c1[C@H](/C=N/N=C1NCCN1)c1ccccc1[C@@H]2/C=N/NC1=NCCN1 27560752 XBOZQRXYZMKENE-VMMBTDFBSA-N 434.935 1.986 30 1 IDEF C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@@](C2)([C@@H](O)C[C@H]2C(C)(C)[C@@H](O)C[C@@H](OC(C)=O)[C@]23C)[C@@H]1O 2356407078 OTPQVCJGZXJUEW-MZHUEDSNSA-N 436.545 1.971 30 1 IDEF O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-] 36287436 CXTIBWCFOOSAAT-FUHWJXTLSA-N 431.470 1.674 30 1 IDEF COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(OC)c(C#N)c4)CC3)c2c1 169354085 YNFJCLBTMRTMBB-UHFFFAOYSA-N 448.527 1.935 30 1 IDEF C=C(C(=O)O[C@H]1C/C(C)=C(\O)CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)COC(C)=O 169370216 ICZAZMYXLQSBDI-IQVMEBENSA-N 436.457 1.411 30 1 IDEF CCS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO 95795178 CGCMBOVQMWYHMO-FUPPJEDESA-N 430.570 1.939 30 1 IDEF CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95795823 IWNITIOMBQFPCH-URVUXULASA-N 428.485 1.156 30 1 IDEF N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCc1cccc(n1)Nc1cc2ccn1 1911581393 VHPOHFDPEQHMMX-QMHKHESXSA-N 432.484 1.792 30 1 IDEF CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@H]1NC1CC1 28708590 AWLSRFXWNVGMOM-GUTJXLKISA-N 429.452 1.902 30 1 IDEF CC(=O)O[C@@H]1[C@H](OC2=CC(=O)c3ccccc3C2=O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1911578658 XPKTWGTXSIJTIN-HFMRIBISSA-N 446.408 1.506 30 1 IDEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C=CC)[C@@H](OC(=O)C=CC)[C@@H]12 2356541096 FUUOEHIVTNGEJJ-IKRCDNEDSA-N 432.469 1.976 30 1 IDEF C#CCO[C@@H]1[C@H](O)[C@@H](NC(=O)C=C)O[C@H]1n1cc(-c2ccc(C)cc2)c2c(N)ncnc21 621431472 LAWIWIFOGBYRTC-JFSTXAPLSA-N 433.468 1.525 30 1 IDEF CC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 72114656 GXEJJEOWHGWRBW-PKOFMYQESA-N 438.929 1.909 30 1 IDEF N#C[C@H](Cc1ccc(N2CC[C@@H]3C(=O)NCC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 261153883 PMZMGDBQXVWCAC-UIWHCIRNSA-N 439.535 1.479 30 1 IDEF C[C@@H]1C=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@@H]1C(=O)c1c(O)ncc([C@]2(O)CC[C@H](O)[C@@H]3O[C@H]32)c1O 2356607419 UPBGFFSUJLZEHG-IDXQYIMCSA-N 445.512 1.631 30 1 IDEF Cc1ccnc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)c1 29042452 QSBUUBXMFWELHB-UHFFFAOYSA-N 449.437 1.678 30 1 IDEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 523041484 FRJDOHXLSCQTIL-CXJCHJHQSA-N 448.468 1.945 30 1 IDEF biogenic CC(C)Oc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 586940420 QBTCOFBESPTCES-UHFFFAOYSA-N 427.486 1.816 30 1 IDEF C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](O)[C@]3(C2)[C@@H]1O 95913481 FRNWBAJBSISRNI-JVBMZBMASA-N 436.545 1.971 30 1 IDEF biogenic,in-vitro CC(C)OC(=O)N(C)[C@@H]1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1 96308883 VLUAXQQDRZDFOF-UFYCRDLUSA-N 444.532 1.631 30 1 IDEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)N=c1cnn(C)[nH]1 1857570160 BGTSXHKWLKGYBC-RBUKOAKNSA-N 446.511 1.773 30 1 IDEF C(=N\N=C1NCCCN1)\c1ccc(-c2cn3cc(/C=N\N=C4NCCCN4)ccc3n2)cc1 40496460 MJQOADGXZXEZLD-DRNSWBLSSA-N 442.531 1.547 30 1 IDEF CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(COP(=O)(O)O)c1=O 43202165 WIOJVLNWONBDDM-UHFFFAOYSA-N 435.373 1.631 30 1 IDEF CCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1 96917284 SKNZUOHKAQCCAV-XUVXKRRUSA-N 449.552 1.500 30 1 IDEF COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=CC1=O 15952067 VTWVUNQCTFWQDD-FMIVXFBMSA-N 427.486 1.341 30 3 IDEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](CSCc2cccnc2)C(=O)NO)cc1 13537397 XDSILIXRMZXTNX-SFHVURJKSA-N 435.527 1.569 30 1 IDEF CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C 13804386 FDHBUMXEERWSFK-ZBJSNUHESA-N 446.578 1.336 30 1 IDEF C#CCSc1nc(=Nc2nnnn2C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)[nH]1 1857575081 XYFITTLYBMACFI-UHFFFAOYSA-N 438.473 1.455 30 1 IDEF CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@]1(C)CN 473152921 XHZBMPVTWKCUGN-QRUGAEIESA-N 435.431 1.694 30 1 IDEF CO[C@]12[C@@H](COC(=N)O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1[C@H]2[N@]1C 1857574172 JHMJQQVAQQGDII-HEJLELKRSA-N 440.456 1.626 30 1 IDEF C=CCN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCOC 2356308946 LJYXCXRVTLSWPU-QRISMSBMSA-N 437.606 1.731 30 1 IDEF COc1ccc(S(=O)(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc1 29242142 APMOGVFBYDSNPO-UHFFFAOYSA-N 426.450 1.685 30 1 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N#C[C@H](Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219318535 JPKDSNDSOPINLH-NYUBLWNDSA-N 442.516 1.831 30 1 IDEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccn4nnnc4c3)cc21 1857748547 GMBYRYYSAYVKNY-QGZVFWFLSA-N 443.419 1.181 30 1 IDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356603635 IBWAIEKYWSHIKB-GECYLIBGSA-N 438.473 1.005 30 1 IDEF C=C(C)C/N=C1\S[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(N)=O 104101141 DOAMNTJANBLBEF-CHOFAJOMSA-N 434.543 1.750 30 3 IDEF NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS 49114029 WQPDVNOXADVMHD-OALUTQOASA-N 440.525 1.043 30 1 IDEF COc1ccc(-c2cc3c(N[C@@H]4CN(C(=O)CC#N)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1 142736164 XSPQKSHLJRAQGA-SUMWQHHRSA-N 433.472 1.676 30 1 IDEF COC1=CC(=CNNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C=C(OC)C1=O 13123032 HXWANSPVSNKHOH-UHFFFAOYSA-N 438.531 1.255 30 3 IDEF COc1cc(/C=N/NC(N)=S)c2c(c1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4 1857635466 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C/C(S)=N/C[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 40565255 XASWSMLSSWHAIQ-ZDUSSCGKSA-N 442.492 1.716 30 1 IDEF C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]2(O)[C@@H](/C=C/C[C@H](C)C(=O)[C@H](C)O)[C@@H]1O 40898310 XKLGDBFKKUIZTH-UPQYTXQESA-N 427.541 1.790 30 1 IDEF Clc1ccc2c(c1)[C@H](/C=N/N=C1NCCN1)c1ccccc1[C@H]2/C=N/NC1=NCCN1 27560811 RUXCRJWTFJQHEP-AKVSGKDWSA-N 434.935 1.986 30 1 IDEF C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC 83317438 FZFYFSUIOSWLHW-VYDFPFEYSA-N 431.485 1.408 30 1 IDEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c1nccn21 584904971 FEXBDHCWKVFWPP-LJQANCHMSA-N 440.511 1.716 30 1 IDEF in-vitro Cc1cc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2cc1[N+](=O)[O-] 586940094 IBNROCGVJYLIEL-UHFFFAOYSA-N 428.430 1.246 30 1 IDEF CC(=O)OCC1=C2C(=C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@H]2OC(=O)C=C(C)CO)OC1=O 2356606936 JKJSATPBPQZYLO-ONJZCGHCSA-N 432.425 1.419 30 1 IDEF 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428.558 1.320 30 1 IDEF C=C1[C@@H](O)C[C@@]2(C)[C@H](OC(C)=O)[C@H](O)C3=C(C)C(=O)C[C@@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 70454256 NQQDPSJHQWSGPG-DTFIQUOGSA-N 436.501 1.214 30 1 IDEF biogenic,in-vitro Cc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857594021 BSKKVIMWYHJVQS-UHFFFAOYSA-N 434.485 1.865 30 1 IDEF CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)c[nH]c3nccc2-3)CC1 1857641743 XPRDPHHMAGRJOV-UHFFFAOYSA-N 430.534 1.362 30 1 IDEF C=C1C=C(c2ccc(O)c(OC)c2)Cc2cc(OC[C@H](O)[C@H](O)[C@@H](O)C=O)cc(O)c21 2356330159 PCVMFPZQTBGVNZ-SXWKCWPCSA-N 428.437 1.420 30 1 IDEF C[C@@H](O)[C@H](NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O)C(=O)O 2356518555 VCHRWBRFSAXBJT-GIPWTMENSA-N 441.392 1.361 30 1 IDEF C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@@H]12 2356873112 YEZUXADXWJBOMZ-AXUOBQJMSA-N 426.429 1.731 30 1 IDEF C=CCN1C(=O)CCN(S(=O)(=O)c2ccc(-n3nc(C(=O)O)cc3C)cc2)C1=S 1576527 DQOUMAWDMQVSJJ-UHFFFAOYSA-N 434.499 1.573 30 1 IDEF N[C@@H](CC(=O)c1cccc2c1N[C@@H]1C(=CC(=O)c3nc(C(=O)O)cc(O)c31)O2)C(=O)O 8576305 DUZGAFQCONXUOJ-DCXZOGHSSA-N 425.353 1.096 30 1 IDEF in-vitro C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccccc4)cc3)C(=O)[C@H]12 35075663 CFYFTUJWLIOFLV-YFARLYCMSA-N 437.477 1.832 30 1 IDEF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235826 GCAVLYKVVINHJT-IEBWSBKVSA-N 428.533 1.561 30 1 IDEF Cc1c([C@@H](O)CN2C[C@@H]3CN(C[C@H](O)c4ccc(C#N)cn4)[C@H]3C2)ccc2c1COC2=O 1772618128 HXYIKMIUGXJBHT-FGSBKAERSA-N 434.496 1.315 30 1 IDEF CN(C)c1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@@H]3N2Cc2ccccc2)cc1 2356875584 ZRPNMONBCJOQSS-NXNFSMPISA-N 440.569 1.953 30 1 IDEF C=CC[C@@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1 61948390 NOZTZRDTWYHREV-OALUTQOASA-N 434.508 1.911 30 3 IDEF CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 13863585 QPXBSLSYKHMQGZ-XHSDSOJGSA-N 428.530 1.034 30 1 IDEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O 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CN[C@@H]1CC[C@H](c2ccc(O)c3c2C(=O)[C@]24O[C@]2([C@H](C)O[C@@H]2CC(=O)O[C@H]24)[C@@H]3O)O[C@@H]1C 2356335131 UCKANQZWVUWWDC-UGEUWCPPSA-N 445.468 1.061 30 1 IDEF C/C=C(\C=C(C)\C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC 34518371 FZFYFSUIOSWLHW-QNLBBLRESA-N 431.485 1.408 30 1 IDEF Cn1nc(C(C)(C)C)cc1C(=O)N[C@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N 43013978 TXEWBLHLNYNUAG-MRXNPFEDSA-N 435.488 1.748 30 1 IDEF O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(C(=O)NO)cc1 473109419 RNLTXLBZJKKYNB-UHFFFAOYSA-N 445.497 1.827 30 1 IDEF NS(=O)(=O)c1ccc(CC/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)cc1 1772652300 HGWYOHVFBAVTAT-NXVVXOECSA-N 446.485 1.598 30 1 IDEF CCOC(=O)/C=C/C(=O)O[C@@H]1CC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C)[C@H]3C[C@H]2[C@@]12CO2 1857538204 SZHUESXJMKVDII-LRCOSSOYSA-N 435.517 1.716 30 1 IDEF Cc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1 40916359 BRWZXIPPIFPNMR-OBDSOFCSSA-N 447.535 1.946 30 1 IDEF C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1 95920563 AGTYRXOJPORGGM-LLVKDONJSA-N 446.446 1.751 30 1 IDEF in-vitro C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(OC)cc1 96174879 GVYLLXZKMGVARD-FQEVSTJZSA-N 442.493 1.638 30 1 IDEF CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)C2CC2)c1 143847960 DBCHVGFROZFFHP-UHFFFAOYSA-N 443.529 1.583 30 1 IDEF COc1c2c(cc3c1[C@](O)(C(=O)c1ccc4c(c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c1c(O)cccc1C3=O 2356715722 PKRHNGBQIAOOCI-TUNNFDKTSA-N 442.376 1.274 30 1 IDEF Nc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1 13756771 WUZXVGAJYSRIFG-QYZOEREBSA-N 443.525 1.748 30 1 IDEF O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccccc3)CN3CCOCC3)CC2)nc1 45349617 IDXZLMIYGOBMPS-BXKJMJEDSA-N 438.532 1.132 30 1 IDEF C[C@@H](O)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 220972185 LFWFJEWWVDUZPH-CYBMUJFWSA-N 429.456 1.262 30 1 IDEF Cn1cccc1CN1CCc2sccc2[C@]12C(=O)C=C(CO)O[C@@H]2CN1CCOCC1 962396296 FWLQLSJVWCIPIO-DHIUTWEWSA-N 443.569 1.517 30 1 IDEF CCOC(=O)[C@@H]1CCCN1P(=O)(CCCC(=O)N(C)O)N1CCC[C@H]1C(=O)OCC 1857566156 DKSUOHZKUIPHQF-HOTGVXAUSA-N 447.469 1.862 30 1 IDEF CCc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 148572403 SSPFXPFUALWKTO-INIZCTEOSA-N 433.443 1.970 30 1 IDEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C2=C1N(CCP(=O)(O)O)CCCN2 587486859 LXCIHHLCQHPWQT-HXUWFJFHSA-N 436.401 1.316 30 1 IDEF COc1cc2c(cc1OC)[C@@]1(COC(CN3CCN(C=O)CC3)=CC1=O)N(C)[C@H](C)C2 962626600 FWYORYYSSFYVCH-WAIKUNEKSA-N 429.517 1.033 30 1 IDEF CC[S@](=O)c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 27522805 FZVYNRUDXIFQGX-WTJOEQHASA-N 443.562 1.507 30 1 IDEF N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O 33504884 JPIGUWCWXYFGRU-KQWJERSKSA-N 434.448 1.026 30 1 IDEF Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)C1 49089975 OGPMPBKHTVYOOM-NWDGAFQWSA-N 430.446 1.498 30 1 IDEF C=C[C@@H]1C[C@@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 299848288 KFOPOXHOEMKJHW-KKMURVGESA-N 430.563 1.932 30 1 IDEF C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(\C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]4(C)O[C@H]4C)[C@@]12O[C@H]3O 523041948 YGVLSRIHVBQJAI-NFDAASPYSA-N 436.457 1.323 30 1 IDEF biogenic C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c(N)n(C)c(=O)n(C)c2=O)N1 587756703 FAVRLONGGZCJEK-YYSFKGJASA-N 436.285 1.259 30 1 IDEF 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CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95710179 UPXNLIDIXHKSQI-JKSBSHDWSA-N 436.512 1.575 30 1 IDEF Nc1ncnc2c1ncn2[C@H](C=O)O[C@H](CO)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515624 MRMPHPFACFABKD-KSZLIROESA-N 437.456 1.396 30 1 IDEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Cl)cc4)C3=O)N1C[C@H]1N[C@H]12 100961526 AEKCRMGJIACADL-SKVLZSBVSA-N 444.875 1.156 30 1 IDEF Cc1cc2c(cc1C)[C@@H](/C=N/NC1=NCCN1)c1ccccc1[C@@H]2/C=N/NC1=NCCN1 27563431 SALIGDPRYOZTLK-SITJKCRGSA-N 428.544 1.950 30 1 IDEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Br)cc3[nH]2)cc1 586940166 LSDYRBQZOFBVPN-UHFFFAOYSA-N 448.302 1.792 30 1 IDEF C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356554093 KMBBXTNXKQUZTP-DRASZATQSA-N 432.425 1.068 30 1 IDEF C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 82165817 YZNKQAVUMWQNFQ-PXNSSMCTSA-N 428.533 1.561 30 1 IDEF C=C1CC[C@H](C(C)C)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)C=C(C)CCC1=O 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C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@@]1(COC3=O)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C=O 2356487542 DMTUICWUTDJSDW-WDPVHSPLSA-N 448.512 1.971 30 1 IDEF C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)C[C@H](O)[C@@H](OC(=O)c7ccccc7)[C@@]47[C@H]6[C@H]5C[C@@]3([C@H]1O)[C@@]7(O)C2 2356585289 LAIHGJZOCGJRHY-BXNZIFSMSA-N 449.547 1.744 30 1 IDEF CC(=O)O[C@@H]1CO[C@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5540555 UKXFHRCDUJHKKR-KONPQCLYSA-N 448.457 1.175 30 1 IDEF C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21 15708477 NONIKJOIMVURTH-BBWFWOEESA-N 433.965 1.097 30 1 IDEF biogenic C#CCn1cc(C(=O)NCCCOC(=O)CNC(=O)OC(C)(C)C)c(=O)c2cccnc21 28962270 ZFOCFHFHQAHDMI-UHFFFAOYSA-N 442.472 1.218 30 1 IDEF CNC[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95734508 LZCYHHOYYPSMEH-HLIPFELVSA-N 436.574 1.331 30 1 IDEF CNCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 220113311 OAVZLENKERUUFJ-GOSISDBHSA-N 430.464 1.651 30 1 IDEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3O[C@@H]3C(=O)[C@@](C)(O)[C@H](OCC(C)C)[C@@H](OC(=O)/C=C/C)[C@@H]12 238760782 PYCLSFYZDXFSKA-GLIINAJGSA-N 436.501 1.741 30 1 IDEF CCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)NO)cc1 473112873 GNZVDNMNDVUCNM-SFHVURJKSA-N 430.486 1.776 30 1 IDEF CC(=O)N(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95702153 TVSZYYAPOBHKAK-WHSLLNHNSA-N 434.558 1.695 30 1 IDEF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95797372 ZZWVTAGAEFWZFA-CQOQZXRMSA-N 430.508 1.830 30 1 IDEF CCCCCCCCCCCC(=O)OC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238760639 YZXUYGWQZRZLSR-WPLJIBCCSA-N 434.570 1.903 30 1 IDEF Cc1c([C@H](O)CN2CC[C@@H]3CN(C[C@@H](O)c4ccc(C#N)cn4)C[C@@H]32)ccc2c1COC2=O 1772579590 HQKUWDOFTJGRFY-TXCSNJEZSA-N 448.523 1.705 30 1 IDEF COc1ccc(C=C(NCC=O)C(=Cc2ccc(OS(=O)(=O)O)cc2)NCC=O)cc1 2356341401 NPWQFYPSSPCBMG-UHFFFAOYSA-N 446.481 1.836 30 1 IDEF C[C@]12C(=O)[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=COCC=C1 2356469262 GLNLLDWNKMPKKF-AYZZRLCXSA-N 432.513 1.035 30 1 IDEF COc1c(O)c(O)cc(C)c1C(=O)O[C@H]1CC2=C(COC(C=CC(=O)O)=C2)C(=O)[C@]1(C)O 2356823168 GJNBQACJJQJHGH-OYHNWAKOSA-N 446.408 1.516 30 1 IDEF CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)NC(C)(C)C)[C@@H]1O 40394805 PPSAGGRGVCOHKQ-XRBKXWGNSA-O 445.628 1.683 30 1 IDEF CC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169303131 BRLIETXDCIOKOG-AVDNIHJLSA-N 438.524 1.586 30 1 IDEF CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@](C)(O)c3ccccn3)cc1-2 215759086 BZJXTZSLAQLXEW-QHCPKHFHSA-N 431.452 1.055 30 1 IDEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H](O)[C@@H](NCC)[C@@]23O[C@H]2[C@H]1OC3=O 2356491584 LXPZWUFEXLXYQB-UVFDIZMGSA-N 431.485 1.876 30 1 IDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21 2356509897 FRJDOHXLSCQTIL-RBPYTKFDSA-N 448.468 1.945 30 1 IDEF COc1ccc(N=C2S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@H]3N2Cc2cccs2)cc1 2356629364 BJTAGWSEULKZPN-CWQOZTLDSA-N 433.555 1.957 30 1 IDEF CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CC(=O)N3[C@H]2CO)cc1 95869534 HABPCLIMXOARHP-GPXNEJASSA-N 435.499 1.550 30 1 IDEF N#C/N=C(\NCc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)O3)cc1)Nc1cccnc1 103230461 AMPXJXPBFXCFAN-HDICACEKSA-N 426.502 1.672 30 1 IDEF COCCN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C[C@H]1C 220830612 OEWFJFIVDPBLOL-WCDSQHRASA-N 443.567 1.674 30 1 IDEF COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4[C@](C)(OC(C)=O)C(=O)[C@H](O)[C@@H]([C@]34C)[C@]2(C)C1=O 2356557748 AECGYJNECBGNRT-PCVGDHSRSA-N 434.485 1.581 30 1 IDEF C=C[C@]1(C)CC(=O)[C@@H]2[C@]3(C)C[C@H](OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O 2356585641 WZFBYIVEAOCPFI-CPMZTLQCSA-N 448.512 1.957 30 1 IDEF COCC#CC[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O 13862449 QFUKIOJKDCKUGI-IBGZPJMESA-N 446.481 1.719 30 1 IDEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCN(C)C 27086499 ZSIVINXRWAOYGT-UZLBHIALSA-N 445.564 1.431 30 1 IDEF C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)[C@H]1C(=O)NO 28362053 BXQLLVHURXNRLY-AZUAARDMSA-N 438.477 1.814 30 1 IDEF O=C(N[C@H](C(=O)O)c1ccc(CN2C=NNN2)s1)[C@H](CS)CCc1ccccc1 103186449 QAICUIUPXSIRFG-YOEHRIQHSA-N 433.559 1.937 30 1 IDEF C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3C#N)cc2)[C@H]1C(=O)NO 28393721 BMHWXBBJSOMNRF-PZJWPPBQSA-N 445.497 1.547 30 1 IDEF CCCN(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95725927 SZUGEDXALFBHEQ-DCXXXQMHSA-N 438.590 1.529 30 1 IDEF COc1cc2c(cc1OC)[C@]1(COC(C(=O)O)=CC1=O)N(C(=O)c1ccccc1N)CC2 963149247 SZACLWCNBPJUKB-QHCPKHFHSA-N 438.436 1.748 30 1 IDEF N#Cc1cccc([C@]2(CC3OCCO3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963224566 SFZGLPYBRZPJJO-IUKKYPGJSA-N 433.468 1.046 30 1 IDEF C=C[C@](C)(O)CCC=C(C)C[C@H](C=C(C)C)O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O 2356511294 FPZJYGYCCMWHBD-TVTJZYCKSA-N 442.549 1.762 30 1 IDEF Cc1nc2c(c3c1C(=O)C(NC14CC5CC(CC(C5)C1)C4)=CC3=O)c(=O)n(C)c(=O)n2C 102265296 RZJRKMMHAZBUDU-UHFFFAOYSA-N 434.496 1.762 30 1 IDEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12 238787692 JIEVJXRUYDZFTD-PMKXZJMJSA-N 448.468 1.945 30 1 IDEF COCCN1C(SCC(=O)N(C(C)C)C(C)C)=NN/C1=C1\C=c2ccccc2=CC1=O 103990145 JSINFNNSOIOODN-QOCHGBHMSA-N 442.585 1.243 30 3 IDEF C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 223604510 XSZRIJMSPWSOAV-FIMXFHTQSA-N 448.468 1.706 30 1 IDEF COC[C@H](C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N/OC)[C@](C)(N)C3)cc21 45290314 YKFAEDZVVLMSAJ-ONQQVJIBSA-N 434.468 1.976 30 1 IDEF N#Cc1ccc(-n2cc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)nn2)cc1 299838244 TZDQEGVTJRNBPL-FQEVSTJZSA-N 443.400 1.538 30 1 IDEF Cc1nn(-c2nc(Nc3ccc4c(c3)c(C#N)nn4C)ncc2F)cc1CN1CC(O)C1 473122500 SLZONIVWMAXVNZ-UHFFFAOYSA-N 433.451 1.788 30 1 IDEF 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435.499 1.550 30 1 IDEF CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1 95871327 FYUZHGMGYQPPGP-ZEVJAHDQSA-N 431.536 1.340 30 1 IDEF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95727402 PNGDVIBBDDMGPZ-WOCWXWTJSA-N 446.548 1.085 30 1 IDEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC(=O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 199129064 RVKOITIXYYQQNG-JDBBSPJRSA-N 430.497 1.506 30 1 IDEF Cc1nn(C)cc1-c1cn2ncc(C(N)=O)c(N[C@H]3CN(C(=O)C(C)(C)C#N)C[C@H]3C)c2n1 1772642445 RQVVRTNXPKXMOS-WBMJQRKESA-N 449.519 1.346 30 1 IDEF CSC[C@@H]1NC(=C2CC=CC2=O)[C@H]([C@H](C)[C@@]2(O)C(=O)N(C)c3ccccc32)NC1=O 2356803059 WRIHBAZFGUFNHT-SNHUOFAHSA-N 427.526 1.089 30 1 IDEF CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34C[C@@](O)(COC)C(C(=O)O)=C3C[C@H]2[C@]42CCCN1C2 2356876234 ZIRKMGGMOYQCOD-ZUHXUUMQSA-N 427.545 1.486 30 1 IDEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1)NO 13808271 NJSAPXUDAYVTFL-UHFFFAOYSA-N 444.809 1.853 30 1 IDEF 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