smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1(C)CC(=O)C=C(NCC(=O)NNC(=S)Nc2ccccc2)C1 101778489 DPTOAMVNXZPNFN-UHFFFAOYSA-N 346.456 1.867 50 1 EDGF NNC(=O)c1nn(-c2ccccc2)c(=O)c2c1cnn2-c1ccccc1 1772635918 KPIIFVHGOSQGTN-UHFFFAOYSA-N 346.350 1.175 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(OO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12 2356546667 PPRUPTSDFXQCQO-GMVGDXACSA-N 340.372 1.301 50 1 EDGF Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)c(C#N)c1 72178774 CNKDEZFIIQWAKS-UHFFFAOYSA-N 348.362 1.896 50 1 EDGF O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1[N+](=O)[O-])c1ccncc1 103296994 NFYFQAFWWPMTTK-CHWSQXEVSA-N 346.730 1.826 50 1 EDGF C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13581037 ODRWYUDIPZJPEH-JTQLQIEISA-N 348.109 1.587 50 1 EDGF CC1(C)COC(CCC/C=N/NC(=O)CCCCC(=O)NO)OC1 95808561 KEAUUCGHMDHGII-LICLKQGHSA-N 343.424 1.724 50 1 EDGF COc1cccc(OC)c1/C=N/NC(=O)c1cccc(C(=O)NO)c1 95809714 OJOQJZKMWHBPFB-VCHYOVAHSA-N 343.339 1.587 50 1 EDGF CC(C)Oc1ccc(B(O)O)cc1[C@@H]1NCCc2ccc(O)cc21 963341962 PCOCZDFHYKJCDW-GOSISDBHSA-N 327.189 1.094 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccc3c(c2)CCO3)cc1 95809696 ZXUNPTGFLUVIJS-VCHYOVAHSA-N 325.324 1.504 50 1 EDGF CC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl 13644609 OHEOUKCSOLOBHI-BFPXCNAZSA-N 327.808 1.523 50 1 EDGF NNC(=O)c1ccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2c1 587254215 JQKKBFIDUCFCEX-UHFFFAOYSA-N 345.366 1.873 50 1 EDGF CC(=O)Nc1cccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1 142331924 XOMSZOSERWAZBZ-JYRVWZFOSA-N 344.323 1.815 50 1 EDGF O=C(Cn1cc(C(F)(F)F)ccc1=O)NN/C=C1\C=CC=CC1=O 15953039 YJVUDHLCIBJORO-JXMROGBWSA-N 339.273 1.067 50 3 EDGF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NNC=O)cc1 1857540084 LRXNOBFNPYVLMA-UHFFFAOYSA-N 336.351 1.939 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nncs1 1857545551 VCCHEOIJAAECCH-LREOWRDNSA-N 333.285 1.403 50 1 EDGF COc1cc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)ccc1O 103296970 WDNXWWDDBOSRJI-ZIAGYGMSSA-N 347.758 1.632 50 1 EDGF C[C@@]1(C(=O)CBr)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892547 CWIRJPFMMXUWEQ-GXFFZTMASA-N 330.153 1.604 50 1 EDGF C=C(C=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C(CO)=C1C=O 14583367 IOKUHHOVWITKLG-ZSSMVNRLSA-N 342.347 1.580 50 1 EDGF CCCC(=O)O[C@@H]1C2=C(C=O)[C@]34C[C@@]3(CC2=CC1(C)C)C(=O)O[C@@H]4O 2356705661 YUHHFGZKLBFAJS-XIVBQZFQSA-N 346.379 1.815 50 1 EDGF NCCSSCCC(=O)N1CCN(c2ccncc2)CC1 618008049 XDYSXVKLLXCKCE-UHFFFAOYSA-N 326.491 1.460 50 1 EDGF O=S(=O)(Nc1cccc(B(O)O)c1)c1cccc2ccccc12 169879859 YEOVKPWZQCUKSD-UHFFFAOYSA-N 327.170 1.320 50 1 EDGF C=C(C)C(=O)O[C@H]1C/C(C=O)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 238779731 MPDLVXQTORTGFB-YINPGZOOSA-N 346.379 1.800 50 1 EDGF C=CCN1N=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](Cl)C1=O 587423714 YTVGIPBCSYHNHZ-JGFGOQIWSA-N 346.770 1.803 50 1 EDGF COc1ccccc1[C@H]1[C@@H](Cl)C(=O)N1NC(=O)c1ccncc1 103295212 DLWPVZSHRHJPQX-KGLIPLIRSA-N 331.759 1.926 50 1 EDGF C=C(C)O[C@@H]1C[C@](C)(O)[C@@]23C=C[C@@](C)(OO2)[C@@H]3[C@@H]2OC(=O)C(=C)[C@H]12 2356383572 QSSBPHVNLIIVCK-GXFNJKDBSA-N 334.368 1.803 50 1 EDGF CC(=O)Oc1ccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 169336592 SQCMPPQXIFDYRB-WYMLVPIESA-N 347.279 1.278 50 1 EDGF C/C(=N\NC(=O)CC#N)c1ccc(S(=O)(=O)N2CCCCC2)cc1 66102362 KSWPPZUMRGQFDE-QGOAFFKASA-N 348.428 1.615 50 1 EDGF CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H]2CCl 5497387 PVJOSQQNCACPKU-QMMMGPOBSA-N 338.838 1.160 50 1 EDGF CC1=C(C=O)[C@@H]2C[C@@H]3N[C@@H](C[C@@]34C(=O)N(C)c3ccccc34)[C@@H]2CO1 34516816 QIGXIPRJNUYEFT-KWJBKDRPSA-N 338.407 1.771 50 1 EDGF biogenic,in-vitro CC1(C)CC(C(=O)ONP(=O)(N2CC2)N2CC2)CC(C)(C)N1O 43023693 JMDBCNDGAXIQMV-UHFFFAOYSA-N 346.368 1.432 50 1 EDGF CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1 13887617 GGIMLXUPWQXKRC-HZMBPMFUSA-N 325.773 1.347 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C=C[C@@](C)(OO)[C@H]21 2356410769 RBTASFJHBXTVBL-OIMURUBLSA-N 336.340 1.141 50 1 EDGF CN(C)c1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 103296947 AHGAAMHMNZMQPT-HUUCEWRRSA-N 344.802 1.983 50 1 EDGF NCCCC(=O)N/N=C/c1cccc(I)c1 103194132 SQHIWBHBJDMJDF-RIYZIHGNSA-N 331.157 1.480 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2nc[nH]c2n1 618017798 PXFTVYLNIQYQHQ-UHFFFAOYSA-N 325.463 1.631 50 1 EDGF COc1cccc(N)c1/C=N/NC(=O)CN1CCc2sccc2C1 103239010 AZGCQHGHZOATKS-DJKKODMXSA-N 344.440 1.847 50 1 EDGF C=C(C)C(=O)O[C@@H]1/C=C(/C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 13338008 CCWGXWKAXMNGSZ-PBMXCAIQSA-N 346.379 1.798 50 1 EDGF in-vivo COc1ccccc1SSC[C@H](NC(=O)C(=O)O)C(=O)O 84669394 ZIXLDJJTTSMABU-ZETCQYMHSA-N 331.371 1.090 50 1 EDGF C[C@@H]1CC[C@H]2CC(=O)N(CC(=O)O)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 43397102 MHZGAEVJROPLJS-PLFIJTDMSA-N 325.361 1.519 50 1 EDGF Cc1cc(O)nc(NN2[C@H](Cl)C(=O)[C@H]2c2cccc([N+](=O)[O-])c2)n1 263597784 HEBFSZRHHAHSIC-YPMHNXCESA-N 349.734 1.917 50 1 EDGF CCOC(=O)[C@@]1(/C(C#N)=C/N(C)C)NCCc2nc3ccccn3c21 962982747 JZQQOMFPFGCZNI-HHNLSAEISA-N 339.399 1.207 50 1 EDGF COc1cc(O)c2c(=O)oc(C[C@@H](O)C(Cl)Cl)cc2c1O 1857634934 WABUZBLXDQDBFA-MRVPVSSYSA-N 335.139 1.920 50 1 EDGF Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)[C@H]2c2ccc(O)cc2)cc1 1633074 OOUGTKSANBNTKO-ZIAGYGMSSA-N 331.759 1.810 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccn2ccnc2n1 621485861 PVPIVXNEWAHZNL-UHFFFAOYSA-N 325.463 1.402 50 1 EDGF Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)NCCc1ccccc1 299838231 MNPRPTYLNZRQLF-UHFFFAOYSA-N 331.332 1.120 50 1 EDGF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H](O)[C@@H](Cl)CCN21 2356391083 PQDKGJMNGJEHQN-FHULIHMCSA-N 327.852 1.436 50 1 EDGF COc1ccc(OC)c(NC(=O)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)c1 299836097 GFNOGARXPHUXOA-UHFFFAOYSA-N 349.303 1.407 50 1 EDGF CCn1nc(C)c([C@]2(CCl)NCCc3nc4ccccn4c32)n1 962985607 QGJWHYKLPMDKAK-INIZCTEOSA-N 330.823 1.882 50 1 EDGF C[C@@H]1CC[C@@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 195336403 VUYCBBLTUMBYGN-VDXLGXGXSA-N 326.345 1.850 50 1 EDGF COc1ccc2c(c1)[C@H](C(C#N)C#N)[C@@H]1C(N)=C(C#N)C(N)=C[C@@H]1O2 101006630 PRVKGVDOMFQGMV-YESZJQIVSA-N 333.351 1.412 50 1 EDGF O=C(N[C@H](CO)[C@@H](F)c1ccccc1[N+](=O)[O-])C(Cl)Cl 26572613 MNTQDPIBNUTSCZ-APPZFPTMSA-N 325.123 1.886 50 1 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccc(C)cc2)CC1(C)C 84690786 BOLXPTJSWNBMLK-QGZVFWFLSA-N 333.388 1.671 50 1 EDGF CNc1cc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)ccc1O 169320151 OJDXDUQJQSUTJC-GHXNOFRVSA-N 332.312 1.604 50 1 EDGF O=C(N/N=C/c1cc([N+](=O)[O-])ccc1F)c1cc(O)c(O)c(O)c1 1857556235 SUBCLABKWWDQPG-OMCISZLKSA-N 335.247 1.615 50 1 EDGF N#C/C(C(=O)c1cscn1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1 1857600329 BYSDDTHZZUDJKG-XFFZJAGNSA-N 332.297 1.539 50 1 EDGF N[C@@H](Cc1ccc([C@H](Br)P(=O)(O)O)cc1)C(=O)O 64549048 BIIORFATBBJOTO-DTWKUNHWSA-N 338.094 1.212 50 1 EDGF NS(=O)(=O)c1ccc2nc(CCCCBr)[nH]c2c1 586972371 OHBWIRAALDNJCQ-UHFFFAOYSA-N 332.223 1.928 50 1 EDGF NNC(=O)c1ccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2c1 587154718 GGUWSOFMSAOFDC-APPDUMDISA-N 325.347 1.647 50 1 EDGF O=C(CNC(=O)c1ccccc1)NN/C=C1\C=NN=C1c1ccccc1 13124968 GSMAPPFHIXHKKZ-LFIBNONCSA-N 347.378 1.410 50 3 EDGF O=C(N[C@H](CO)[C@H](F)c1cccc([N+](=O)[O-])c1)C(Cl)Cl 26575220 DSPKWLGLTVVXHI-RKDXNWHRSA-N 325.123 1.886 50 1 EDGF O=C(CBr)NCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 586970613 CVUZCKHAWJZAPS-UHFFFAOYSA-N 345.128 1.664 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)c1 95808804 CLMZEVALTQBLGX-LZYBPNLTSA-N 344.283 1.183 50 1 EDGF O=C1C[C@@H](CBr)N1OS(=O)(=O)c1cccs1 473114341 MVXMGFTVLIHPAU-LURJTMIESA-N 326.193 1.364 50 1 EDGF O=P(O)(O)[C@H](Cl)c1cccc([C@@H](Cl)P(=O)(O)O)n1 27563637 XYQUNIGGUHMORL-BQBZGAKWSA-N 336.004 1.912 50 1 EDGF CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O 653730192 HWPLIQKUQGRWFY-HOTGVXAUSA-N 348.252 1.057 50 1 EDGF COc1ccc2c(c1)O[C@@H]1C=C(N)C(C#N)=C(N)[C@H]1[C@@H]2C(C#N)C#N 101008313 OOSIWLZLZMAYEF-BRWVUGGUSA-N 333.351 1.412 50 1 EDGF COc1ccc(N(C)/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 169320195 XIIPRRNXUFIUHM-LCYFTJDESA-N 331.324 1.890 50 1 EDGF CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NN/C=C1\C=CC(=O)C=C1O)OC2=O 100566834 WQPSYWMYYXIYJJ-RJCHQFKYSA-N 332.356 1.194 50 1 EDGF O=C(CCCCC(=O)Nc1ccc(B(O)O)cc1)Nc1ccccc1 1772590410 IIXSBFHMKUZSFU-UHFFFAOYSA-N 340.188 1.504 50 1 EDGF C=C(C=O)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@H]3CC(=O)[C@]21CO3 2356563260 VAXMIGRMYUFPSH-NDXABLJDSA-N 346.423 1.718 50 1 EDGF CCOC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@H]1c1ccccc1 84652019 VMTDRXAMAMRLQF-LBPRGKRZSA-N 338.304 1.616 50 1 EDGF C=C1C(=O)O[C@H]2CC(C=O)=C[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C/C[C@@H]12 299844409 DKEPXXSPYUPBQB-WPGUZDLSSA-N 346.379 1.896 50 1 EDGF C[C@H]1CC/C(=N\Nc2ccccc2)c2ncc(C(=O)NN)c(=O)n21 40639536 LCKAKPVJCNHDLC-HAPKSXPGSA-N 326.360 1.018 50 1 EDGF O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@@H](Br)[C@@H]2Br 142478340 HECPLCNVJSYLGU-AMRQHQFISA-N 341.983 1.565 50 1 EDGF Cc1cc(O)nc(NN2[C@H](Cl)C(=O)[C@H]2c2ccc([N+](=O)[O-])cc2)n1 263602176 LZCIRNHZRKIXBK-YPMHNXCESA-N 349.734 1.917 50 1 EDGF O=C(O)[C@@H](CSSC1=CC=CCN1O)N[C@H]1CCCCN1O 2356807013 AIVVSPJABDVWRW-GHMZBOCLSA-N 347.462 1.714 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1cccnc1 1857547877 HUGYDIWJZJYLFZ-ONNFQVAWSA-N 326.268 1.947 50 1 EDGF CC1=CC(=O)/C(=C(\C)NNC(=O)c2ccccc2[N+](=O)[O-])C(=O)O1 104026369 UBWHGOJZVWISKV-LCYFTJDESA-N 331.284 1.133 50 3 EDGF Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1 73314159 ZPIIOTUVWVMGCD-RQZCQDPDSA-N 336.311 1.181 50 1 EDGF COc1ccc(OC)c2[nH]c(C(=O)NN/C=C3\C=CC=CC3=O)cc12 13120392 PVEBUPDVVFSFDH-ZHACJKMWSA-N 339.351 1.999 50 3 EDGF O=C(N[C@@H](CO)[C@@H](F)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 26572323 INBIJPPNCZWDIE-IUCAKERBSA-N 325.123 1.886 50 1 EDGF O=C(N/N=C\c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1 15989513 PVIZKXRIZWZDEK-BOPFTXTBSA-N 344.327 1.788 50 1 EDGF CC(=O)O[C@@H]1[C@H](N=[N+]=[N-])O[C@H](CCl)[C@H](OC(C)=O)[C@H]1OC(C)=O 17192800 VNMVMSNEBWXPTI-CSYMLDBXSA-N 349.727 1.056 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(OO)C=C[C@](C)(O)[C@H]21 2356533859 UPPMAHKCRBJIQR-DTZVOOCMSA-N 336.340 1.141 50 1 EDGF CN(CCO)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl 1857565088 HXNLDCUNLPTGHT-UHFFFAOYSA-N 341.216 1.130 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1 40859985 MXSHZFZSQSCLEA-INIZCTEOSA-N 343.383 1.922 50 1 EDGF C[C@H]1CC[C@@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 169372084 VUYCBBLTUMBYGN-FYVNIZLPSA-N 326.345 1.850 50 1 EDGF CN(/N=C/c1cccc(C(=O)NO)c1)C(=O)c1ccc(N(C)C)cc1 653687494 XGKPUBHBZZHFGK-XDHOZWIPSA-N 340.383 1.978 50 1 EDGF O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@H](CS)Cc1ccccc1 1857552565 PRRLVNGPQFZIHL-IRXDYDNUSA-N 343.257 1.515 50 1 EDGF COc1ccc2c(c1)[C@H](C(C#N)C#N)[C@H]1C(N)=C(C#N)C(N)=C[C@H]1O2 195081013 PRVKGVDOMFQGMV-IKGGRYGDSA-N 333.351 1.412 50 1 EDGF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(F)c(B(O)O)c1 963641449 XDMHQDJOYHKIGF-XTZNXHDOSA-N 345.179 1.146 50 1 EDGF COC1=CC(=CNNC(=O)c2cccc([N+](=O)[O-])c2)C=C(OC)C1=O 13126672 VEVVFGGORCSTRN-UHFFFAOYSA-N 345.311 1.356 50 3 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccccc2F)CC1(C)C 84653593 RQDXKFALYGKIKA-MRXNPFEDSA-N 337.351 1.502 50 1 EDGF COc1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1 72170890 CHWAWVKSEYENRL-UHFFFAOYSA-N 337.335 1.820 50 1 EDGF CN=c1[nH]cc(C(=O)NNc2ccccc2)c2nc(-c3ccco3)nn12 1857649601 REOHRGISVBVLES-UHFFFAOYSA-N 349.354 1.605 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1ccc(Br)cc1)NO 95808367 BLYDLZHQUUOQMB-OQLLNIDSSA-N 342.193 1.965 50 1 EDGF Cc1cccc(NC(=O)CCC(=O)NN/C=C2\C=CC(=O)C=C2O)c1 12475402 QBEYYLVAWPZDOF-ACCUITESSA-N 341.367 1.799 50 3 EDGF Nc1nccnc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1 1857755637 ZPJMLFCLDBNFDC-UHFFFAOYSA-N 325.250 1.152 50 1 EDGF C[C@@]12CC[C@@]3(CCC(=O)N4CCOCC4)[C@](C)(OO[C@@]3(C)O1)O2 254092537 KEFZGQQFKSYQNT-OTHNOENXSA-N 327.377 1.563 50 1 EDGF CC1(C)[C@]2(C(=O)NN/C=C3\C=CC(=O)C=C3O)CC[C@@]1(C)C(=O)O2 13122526 WQPSYWMYYXIYJJ-YXWZHEERSA-N 332.356 1.194 50 1 EDGF COc1cc(O)c2c(=O)oc(C[C@H](O)[C@H](Cl)[C@@H](C)O)cc2c1 2356800103 PRKBXQUVGDYJDD-FDHQVAJDSA-N 328.748 1.399 50 1 EDGF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)NN)cc2[nH]1 586961464 JFBRHLVBBOZOGB-ZCFIWIBFSA-N 345.388 1.098 50 1 EDGF CCn1cc(C(=O)N/N=C/c2ccccn2)c(=O)c2ccc(C)nc21 103209037 OYPBLXKAVPGSOK-KEBDBYFISA-N 335.367 1.884 50 1 EDGF C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1cccc(C(F)(F)F)c1 299844888 IOQSZUJMZDOPBS-NSHDSACASA-N 348.137 1.401 50 1 EDGF COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@]4(O)[C@@H](C2)N(C)CC[C@@]314 169336187 UBLXRAOSPHVJCU-PDWMJMLSSA-N 327.380 1.214 50 1 EDGF O=C1C=CC(=CNNC(=O)CCC(=O)Nc2ccc(F)cc2)C=C1 13123167 QRRZNELHWFZNTR-UHFFFAOYSA-N 329.331 1.744 50 3 EDGF COc1ccc2c(c1)[C@@H](C(C#N)C#N)[C@@H]1C(N)=C(C#N)C(N)=C[C@@H]1O2 101006633 PRVKGVDOMFQGMV-GVDBMIGSSA-N 333.351 1.412 50 1 EDGF COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B(O)O 221593696 USHKEDVAEAQBPH-UHFFFAOYSA-N 329.552 1.715 50 1 EDGF C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=C[C@@]3(OO)C(C)=C[C@H](OC(C)=O)[C@@H]12 238745452 UPPMAHKCRBJIQR-HGCAEMCISA-N 336.340 1.141 50 1 EDGF C=C(C)C(=O)O[C@@H]1C=C(C=O)CCCC(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12 2356439776 CCWGXWKAXMNGSZ-WCXIOVBPSA-N 346.379 1.798 50 1 EDGF O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)OCc1ccccc1 34089499 CELHGWJIJZCJPA-ZDUSSCGKSA-N 338.791 1.712 50 1 EDGF O=C(CI)NCCC(=O)OCc1ccccc1 169348017 WSBULMRQGMSYED-UHFFFAOYSA-N 347.152 1.671 50 1 EDGF O=C(NN=c1[nH]c2ccccc2n2cnnc12)NC1CCCCC1 1857771039 DJHMVJXWELRRMG-UHFFFAOYSA-N 325.376 1.658 50 1 EDGF CN(C)CCSSCCNC(=O)CNC(=O)c1ccccc1 618008214 VCBPYSROBKAPNP-UHFFFAOYSA-N 341.502 1.476 50 1 EDGF O=C1OC(=O)c2cc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)ccc21 586906599 OLXKZGLICXJNOW-UHFFFAOYSA-N 332.279 1.516 50 1 EDGF N#Cc1nc(Cl)cc2nc(CCNC(=O)CBr)[nH]c12 586970789 GWFTUDLICLASRX-UHFFFAOYSA-N 342.584 1.537 50 1 EDGF O=C(N[C@H](CO)[C@H](F)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 26572326 INBIJPPNCZWDIE-RKDXNWHRSA-N 325.123 1.886 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12 238778293 YAVQKFOMLWQFEM-GSMJJYENSA-N 348.395 1.878 50 1 EDGF CC[C@@H](C(=O)NN)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909374 QFNKMSGCPPLCDS-AWEZNQCLSA-N 332.791 1.886 50 1 EDGF O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H](Br)[C@@H]2Br)[C@@H]1C(=O)O 105035286 HECPLCNVJSYLGU-FJPOHGBRSA-N 341.983 1.565 50 1 EDGF C=C(C=O)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)[C@H](O)[C@@H]1C(C)(C)[C@H]3CC(=O)[C@]21CO3 2356563259 VAXMIGRMYUFPSH-FMHCRBEBSA-N 346.423 1.718 50 1 EDGF O=C(N/N=C\c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 35404961 SHLKDTBOZOTQLN-CHHVJCJISA-N 331.244 1.368 50 1 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2cccc(C)c2)CC1(C)C 84704572 JJORZPWUJCVJOI-QGZVFWFLSA-N 333.388 1.671 50 1 EDGF NNC(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2c1 587148418 GSQNWMMPDRMLCY-UHFFFAOYSA-N 345.290 1.793 50 1 EDGF CCCCCCCCCN1[C@H](CCl)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO 169321441 ZVYIVMPDODRHKF-RBGFHDKUSA-N 337.888 1.104 50 1 EDGF C=CCN1N=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](Cl)C1=O 587380400 DQPDZSXNCZHBIC-HOCLYGCPSA-N 333.775 1.903 50 1 EDGF Cc1c(/C=N/NC(=O)c2ccc(Br)cc2)no[n+]1[O-] 169352095 LCHNKWHULBYWPP-AWNIVKPZSA-N 325.122 1.143 50 1 EDGF CC(C)[C@@H]1CC[C@](O)(CCl)[C@@H](C(=O)O)[C@@H]1C=C(CO)C(=O)O 2356326426 XDRASELQBRTOKW-YFCNSXCBSA-N 334.796 1.343 50 1 EDGF C=C(C=O)[C@@H]1C[C@@H](OC(=O)/C=C\c2ccc(O)cc2)C(CO)=C1C=O 238732056 IOKUHHOVWITKLG-RBNYWBGLSA-N 342.347 1.580 50 1 EDGF NNC(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1 473133756 DCRLTCCXTYECFD-OAHLLOKOSA-N 330.775 1.896 50 1 EDGF O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc([N+](=O)[O-])cc1 299839394 REAPFGRTTCDLPE-UHFFFAOYSA-N 334.248 1.298 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@H](OC(=O)C(C)C)[C@H]12 2356376697 YAVQKFOMLWQFEM-WCXIOVBPSA-N 348.395 1.878 50 1 EDGF COc1ccc([C@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1O 103275142 AYCNQDCXBDEDMA-KBPBESRZSA-N 347.758 1.632 50 1 EDGF COC(=O)C(=O)[C@@H](Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417210 JRDNTXKIGCKJHW-OYBNVQJLSA-N 338.743 1.551 50 1 EDGF CCCN1N=C[C@]2(c3ccsc3CCN2C(N)=O)[C@H](Cl)C1=O 962708032 JPBPGDGQCLUDRB-RISCZKNCSA-N 340.836 1.726 50 1 EDGF COc1ccc2c(c1)[C@](C)(c1ccc(B(O)O)c(F)c1)N[C@@H]1CC[C@H]21 962996241 OIJXUTGCJOHFSY-ZMYBRWDISA-N 341.191 1.627 50 1 EDGF CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1 3934144 GGIMLXUPWQXKRC-IINYFYTJSA-N 325.773 1.347 50 1 EDGF O=C(N[C@H](CO)[C@@H](F)c1cccc([N+](=O)[O-])c1)C(Cl)Cl 26575217 DSPKWLGLTVVXHI-BDAKNGLRSA-N 325.123 1.886 50 1 EDGF Cc1cccc(Cn2nnc(C(=O)NN=Cc3ccc(C)o3)c2N)c1 957999552 OBFWNWIYSLWURP-UHFFFAOYSA-N 338.371 1.882 50 1 EDGF COc1ccc(OC)c(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1OC 587927460 RBWAIRPWBAYSJF-UHFFFAOYSA-N 342.355 1.859 50 1 EDGF COc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)cc1 299835424 DYGFKIMRBUUHPR-UHFFFAOYSA-N 335.345 1.563 50 1 EDGF COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@@]4(O)[C@@H](C2)N(C)CC[C@@]314 169336183 UBLXRAOSPHVJCU-LVFSCSRESA-N 327.380 1.214 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21 2356518314 MPDLVXQTORTGFB-ZACQAIPSSA-N 346.379 1.800 50 1 EDGF CN(C)C(=O)c1ccc2c(c1)[C@@](C)([C@H](Br)C=O)NCC2 962929651 VICFWRLFYVOJCT-HIFRSBDPSA-N 339.233 1.712 50 1 EDGF C[C@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NNC(=O)Cc1ccccc1 4810562 PABRTHCETSBUHF-OJIVJNGMSA-N 328.368 1.290 50 1 EDGF CCOC(=O)N1CCC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)CC1 7892460 OGMMTLKNRAOBNS-UHFFFAOYSA-N 334.332 1.933 50 1 EDGF O=C(CCCC[C@@H]1CCSS1)NCCOS(=O)(=O)O 103229828 SQPQZFKJUJRXMQ-SECBINFHSA-N 329.465 1.636 50 1 EDGF CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO 170069654 CYEAJMJUHMELTK-LOWVWBTDSA-N 342.468 1.207 50 1 EDGF CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1 1857565091 IVLJCGYQGILKLD-UHFFFAOYSA-N 338.360 1.848 50 1 EDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]1OO 2356490565 NMYDRLBZKBXJLV-NPJQDHAYSA-N 338.356 1.531 50 1 EDGF O=C(CBr)NCCc1nc2cc3c(cc2[nH]1)OCCO3 586970481 BPZAGSOFLKIHIN-UHFFFAOYSA-N 340.177 1.388 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](OO)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@@H]12 2356611303 RRKXQZYCHYEZHU-UQKGSKOOSA-N 340.372 1.445 50 1 EDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]1OO 238732650 NMYDRLBZKBXJLV-BEHJMMOWSA-N 338.356 1.531 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccccc2F)CC1(C)C 84653594 RQDXKFALYGKIKA-INIZCTEOSA-N 337.351 1.502 50 1 EDGF COC1=C/C(=C/NNC(=O)[C@H]2COc3ccccc3O2)C=CC1=O 15952877 HBSXBYZGQVJPED-PXUDHTSWSA-N 328.324 1.000 50 3 EDGF CC1=CC(=O)/C(=C(\C)NNC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O1 104000362 IVBDZGFWSZOVAK-LCYFTJDESA-N 331.284 1.133 50 3 EDGF COc1ccc(/C(O)=C/C(=O)C(=O)NNC(=O)c2ccccc2)cc1 102392736 CQFXUIZWJABJTE-PTNGSMBKSA-N 340.335 1.624 50 3 EDGF NC(=O)NC(=O)/C=C/c1cccc(NC(=O)CBr)c1 40934762 WWIPTNULEMFOKB-SNAWJCMRSA-N 326.150 1.228 50 1 EDGF c1ccc([Si](OCCN2CC2)(c2ccccc2)c2ccccc2)cc1 195778505 LFAHOVDDPCWYDD-UHFFFAOYSA-N 345.518 1.986 50 1 EDGF CC(C)Oc1ccc(B(O)O)cc1[C@H]1NCCc2ccc(O)cc21 963341963 PCOCZDFHYKJCDW-SFHVURJKSA-N 327.189 1.094 50 1 EDGF C[C@H](Br)C(=O)Nc1cccc(CC(=O)NC(N)=O)c1 40934978 CNAXMGYYDGVQEJ-ZETCQYMHSA-N 328.166 1.146 50 1 EDGF CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@@H](Br)C=O)NCC2 962929650 VICFWRLFYVOJCT-DZGCQCFKSA-N 339.233 1.712 50 1 EDGF O=C(NNC(=O)c1ncccc1O)c1ccc(C(F)(F)F)cc1 1857643346 CFHPFQKKUNCKND-UHFFFAOYSA-N 325.246 1.881 50 1 EDGF CC(C)Oc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1[N+](=O)[O-] 1857575038 FZXPBDNUYORGIK-UHFFFAOYSA-N 333.304 1.148 50 1 EDGF CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C=C[C@@](C)(OO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12 238758661 PPRUPTSDFXQCQO-OICINWPFSA-N 340.372 1.301 50 1 EDGF CSCC[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28234316 HNXWQXSAHDNBCR-QMMMGPOBSA-N 345.252 1.395 50 1 EDGF N=C(N)NCCCOC(=O)c1cc2cc(CCl)ccc2oc1=O 40563719 FJGHEKMQWHLHAJ-UHFFFAOYSA-N 337.763 1.562 50 1 EDGF N[C@@H](Cc1ccc([C@@H](Br)P(=O)(O)O)cc1)C(=O)O 64549049 BIIORFATBBJOTO-IUCAKERBSA-N 338.094 1.212 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1 35079618 NNMLGYBGJNJUSF-AWEZNQCLSA-N 328.328 1.813 50 1 EDGF COc1ccc2c(c1)O[C@@H]1CC(=N)C(C#N)=C(N)[C@@H]1[C@@H]2C(C#N)C#N 34804472 OIRIQBOXUOLTAA-ZACQAIPSSA-N 333.351 1.979 50 1 EDGF CC(=O)Nc1ccccc1N/C(C)=C1\C(=O)OC(=O)C(C(C)=O)=C1O 169316787 JGIYPJSZCBQXEX-JYRVWZFOSA-N 344.323 1.815 50 1 EDGF COc1ccc(Cl)cc1C#Cc1cn([C@@H](C)C(=O)NN)nc1C 587908790 BTHNHXVYYBCDSH-NSHDSACASA-N 332.791 1.804 50 1 EDGF C=C1C[C@@H]2O[C@@H]2[C@]2(CC[C@H](C(C=O)=CC=CC(C)(C)O)[C@@H]1CO)CO2 2356785454 AFMJCUHWZPUWDS-JGLNRKDHSA-N 348.439 1.940 50 1 EDGF COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)CCl)C2 34043492 OPNSABZBZCMSRL-YEWDVWPNSA-N 349.814 1.986 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H](OO)C(=C)C[C@H](O)[C@H]12 2356490563 NMYDRLBZKBXJLV-GCSSGZNBSA-N 338.356 1.531 50 1 EDGF NNC(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1 587228891 SWWLQHMLBANEHR-UHFFFAOYSA-N 337.383 1.068 50 1 EDGF CC(=O)O[C@H]1C=C[C@H](Cl)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1O 1772576887 YEEMXVYHDPMVQJ-AYDFFVQHSA-N 340.759 1.044 50 1 EDGF COc1cccc(SSC[C@H](NC(=O)C(=O)O)C(=O)O)c1 84757134 YKKZECISWPUSBJ-VIFPVBQESA-N 331.371 1.090 50 1 EDGF CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO 170069651 CYEAJMJUHMELTK-WZRBSPASSA-N 342.468 1.207 50 1 EDGF CC[C@@]1(c2ccc(B(O)O)cc2)NCCc2c(OC)ccc(Cl)c21 963271237 SZSYCYYDAZODSJ-SFHVURJKSA-N 345.635 1.828 50 1 EDGF N#C/C(C(=O)CN1CCOCC1)=C1\NC(c2ccccc2)=CS1 3171487 OZQQKJQIEOZBIR-VKAVYKQESA-N 327.409 1.958 50 3 EDGF O=C1[C@@H](Cl)[C@H](c2ccc(O)cc2)N1n1cnc2ccccc2c1=O 5838559 COTLDAKFTKSEJL-GJZGRUSLSA-N 341.754 1.929 50 1 EDGF CN(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 40939092 CQRBPTNCURGOAX-LICLKQGHSA-N 325.328 1.291 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1 1857605962 BONPUIIXEQMVJK-UNXLUWIOSA-N 328.240 1.558 50 1 EDGF NNC(=O)c1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167547 UUHIOBLKXDYRTR-BQYQJAHWSA-N 339.330 1.957 50 1 EDGF NNC(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587249347 IQTWIGMOCAEMGB-UHFFFAOYSA-N 325.328 1.038 50 1 EDGF C=C1C(=O)O[C@H]2C/C(C=O)=C\[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C/C[C@@H]12 31862512 DKEPXXSPYUPBQB-XXODWMGMSA-N 346.379 1.896 50 1 EDGF NNC(=O)c1ccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c1 587163563 RMPVCAZOXPERPZ-UHFFFAOYSA-N 341.346 1.877 50 1 EDGF C=C[C@@H]1C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 2356724934 DHRLAYQPKMQHNW-OLMNGRFOSA-N 332.352 1.122 50 1 EDGF COc1ccc2c(c1)O[C@@H]1C=C(N)C(C#N)=C(N)[C@@H]1[C@H]2C(C#N)C#N 299806010 OOSIWLZLZMAYEF-IKGGRYGDSA-N 333.351 1.412 50 1 EDGF CC(=O)O[C@@H]1[C@@H](CCl)O[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17192798 VNMVMSNEBWXPTI-PZWNZHSQSA-N 349.727 1.056 50 1 EDGF O=C(CBr)NCCc1nc2ccc(C(=O)O)cc2[nH]1 586970985 JQYHMIJXCICMPK-UHFFFAOYSA-N 326.150 1.315 50 1 EDGF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C=C(C)[C@]1(O)C=C[C@](C)(OO)[C@H]21 238731955 RBTASFJHBXTVBL-HGCAEMCISA-N 336.340 1.141 50 1 EDGF ClC[C@@H]1[C@@H]2CO[C@@H]3[C@H]2O[C@H]1[C@H]3n1cnc2c(Cl)ncnc21 253806835 PZINYYKWHIJVBI-FOQJRAMHSA-N 327.171 1.672 50 1 EDGF O=C(Cc1cccs1)NNC(=S)NC(=O)Cc1ccccc1 217495710 KIAALEIKTWTEBB-UHFFFAOYSA-N 333.438 1.555 50 1 EDGF COC(=O)Cc1cc(OC)n(-c2ccnc(CCl)n2)c1OC 587941954 ZOSSABCVQUKUAC-UHFFFAOYSA-N 325.752 1.739 50 1 EDGF Cc1ccc(NC(=O)CCC(=O)NNC=C2C=CC(=O)C=C2)cc1 13121973 HVZZVSSFZWAZJT-UHFFFAOYSA-N 325.368 1.914 50 3 EDGF COc1ccc(C(=O)NN/C=C2\C=c3ccccc3=NC2=S)cc1 13125973 KSZMWNPBMILIJS-SDNWHVSQSA-N 337.404 1.255 50 3 EDGF CC1(C)[C@]2(C)CC[C@]1(C(=O)NN/C=C1\C=CC(=O)C=C1O)OC2=O 100566825 WQPSYWMYYXIYJJ-VEUZHWNKSA-N 332.356 1.194 50 1 EDGF Cn1cc(-c2ncc(-c3nc4ccc(C(=O)NN)cc4[nH]3)s2)cn1 587020681 AIVILDBRUURQPD-UHFFFAOYSA-N 339.384 1.690 50 1 EDGF O=C1[C@@H](Cl)[C@H](c2cccc(O)c2)N1n1cnc2ccccc2c1=O 1632088 QHWVJCXJMUIIBL-GJZGRUSLSA-N 341.754 1.929 50 1 EDGF NNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NN)cc3)o2)cc1 32274804 IHHJXHLPMLCIJO-UHFFFAOYSA-N 336.351 1.821 50 1 EDGF O=[N+]([O-])c1nccn1C[C@H](O)CN[C@H]1CCCC[C@@H]1Br 3787421 LOYDORKEKHOQMI-VWYCJHECSA-N 347.213 1.448 50 1 EDGF O=C(O)[C@@H]1CS[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)CCl 71317655 HQMOHMDTJSYPER-ONGXEEELSA-N 330.749 1.861 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccccc2C)CC1(C)C 84653592 PTAYTVDHGZQYKA-KRWDZBQOSA-N 333.388 1.671 50 1 EDGF O=C1C=CC(=CNNC(=O)CCNC(=O)c2ccccc2Cl)C=C1 13124207 SBYBUUANHANMOR-UHFFFAOYSA-N 345.786 1.660 50 3 EDGF Cc1cccc(NC(=O)Cc2nc3ccc(C(=O)NN)cc3[nH]2)c1C 587239513 QQCBFQPPOCKWMS-UHFFFAOYSA-N 337.383 1.964 50 1 EDGF C=CCN1N=C[C@]2(NCCc3c2c(C(C)C)nn3C)[C@@H](Cl)C1=O 962914254 SFVNRPKXHDHYSX-GOEBONIOSA-N 335.839 1.506 50 1 EDGF CCOC(=O)c1ccc(N/N=C2\C(=O)NC(=O)C(C#N)=C2C)cc1 103814160 YBHAIGJBSPWEDI-MOSHPQCFSA-N 326.312 1.128 50 3 EDGF NNC(=O)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587125095 QWUDVPZZHSTOEZ-UHFFFAOYSA-N 333.298 1.872 50 1 EDGF CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(N(C)C)cc2)C(=O)OC1=O 169336584 BDUVYIUNGQCQQE-WYMLVPIESA-N 332.312 1.419 50 1 EDGF C[C@@H]1CC[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 169372085 VUYCBBLTUMBYGN-XEBSSRBASA-N 326.345 1.850 50 1 EDGF NNC(=O)c1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2c1 586969374 WTYOHPIWCKBEIB-UHFFFAOYSA-N 343.368 1.552 50 1 EDGF Nc1ccc(C(=O)NN2C(=O)[C@@H](Cl)[C@@H]2c2ccc(O)cc2)cc1 5581050 OOUGTKSANBNTKO-KBPBESRZSA-N 331.759 1.810 50 1 EDGF CCCCNC(=O)C(=O)N/N=C/c1cccc(Br)c1 6998847 BPNFLUOXVPLLEC-CXUHLZMHSA-N 326.194 1.816 50 3 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccc(OC)cc2)CC1(C)C 84652344 WNAGBCPEIKRALG-KRWDZBQOSA-N 349.387 1.371 50 1 EDGF O=C(O)c1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)CCl 71317589 PKYJPJMSYOYHEC-GXSJLCMTSA-N 329.761 1.651 50 1 EDGF NNC(=O)c1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1 587177758 YGEXICVOYRBKCQ-UHFFFAOYSA-N 340.362 1.968 50 1 EDGF CCCOc1cc(B(O)O)cc([C@@H]2NCCc3ccc(F)c(C)c32)c1 962142808 GBTQSRHEDPLNNE-IBGZPJMESA-N 343.207 1.838 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(OO)C=C[C@](C)(O)[C@@H]21 2356533863 UPPMAHKCRBJIQR-JDEPPNLYSA-N 336.340 1.141 50 1 EDGF Cn1cc(C2=C(C(=O)CBr)C(=O)NC2=O)c2ccccc21 72107354 LDEKCICSIPDOQM-UHFFFAOYSA-N 347.168 1.552 50 1 EDGF O=C(NNC(=O)n1nnc2ccccc21)NOCc1ccccc1 84604346 GVVHROPJGXFTTM-UHFFFAOYSA-N 326.316 1.335 50 1 EDGF COc1ccc2c(c1)O[C@H]1C=C(N)C(C#N)=C(N)[C@@H]1[C@H]2C(C#N)C#N 195086471 OOSIWLZLZMAYEF-ULQDDVLXSA-N 333.351 1.412 50 1 EDGF C=C1C(=O)O[C@H]2CC(C=O)=C[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C/C[C@H]12 299844410 DKEPXXSPYUPBQB-YUVWLQESSA-N 346.379 1.896 50 1 EDGF CCS(=O)(=O)c1ccccc1-c1nc2ccc(C(=O)NN)cc2[nH]1 586921555 CINAFPRMQUJVGJ-UHFFFAOYSA-N 344.396 1.627 50 1 EDGF C[C@H](Br)C(=O)Nc1cccc(C(=O)NCCN(C)C)c1 28954468 HLLQQZBHKIMEDT-JTQLQIEISA-N 342.237 1.700 50 1 EDGF C=C1C(=O)O[C@H]2C/C(C=O)=C\[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C/C[C@H]12 5537464 DKEPXXSPYUPBQB-RGVGRZJMSA-N 346.379 1.896 50 1 EDGF CN/C(=C(/C#N)C(=O)c1cscn1)c1cc(O)c(O)c([N+](=O)[O-])c1 1857578461 AZHHTPWXCRJIJE-WQLSENKSSA-N 346.324 1.799 50 1 EDGF C[C@@]1(C(=O)O)[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NNC(=O)Cc1ccccc1 101955233 PABRTHCETSBUHF-HOPMXRPOSA-N 328.368 1.290 50 1 EDGF CCNC1=C[C@@H]2Oc3cc(O)c(O)cc3C[C@@H]2C(NCC)=C1C#N 101008410 ZHCPTESQTDJVMW-GTNSWQLSSA-N 327.384 1.912 50 1 EDGF COc1cc2c3c(c1)O[C@](CBr)(C(=O)O)[C@@H](C2)C3=O 587413218 FOJYFPZMCTZNTN-SDBXPKJASA-N 327.130 1.661 50 1 EDGF O=C(N[C@@H](C(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 2356824356 SEZBVTIQDOOPGL-HTQZYQBOSA-N 337.115 1.001 50 1 EDGF C[C@H]1CC[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 195336494 VUYCBBLTUMBYGN-YKHRFDNWSA-N 326.345 1.850 50 1 EDGF COc1cc(O)c2c(c1)C=C([C@H](O)[C@H](O)C(Cl)Cl)O[C@@H]2O 1857539362 KDXWZJYXJRDNQP-GVXVVHGQSA-N 337.155 1.288 50 1 EDGF C=C1C(=O)O[C@@H]2CCC(C=O)=CC=C[C@H](COC=O)[C@H](OC(C)=O)[C@@H]12 2356708912 HPTCYZPNJHPPDI-NCOADZHNSA-N 348.351 1.280 50 1 EDGF O=C(CCCCCC(=O)N/N=C/c1ccc(Br)o1)NO 95809043 VPJADZHHTOWNCZ-RIYZIHGNSA-N 346.181 1.948 50 1 EDGF C=CCN1N=C[C@@]2(NCCc3c2c(C(C)C)nn3C)[C@@H](Cl)C1=O 962914259 SFVNRPKXHDHYSX-HOCLYGCPSA-N 335.839 1.506 50 1 EDGF CC[C@H](C)[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28232978 HQCGVGTZCIQTKY-DTWKUNHWSA-N 327.212 1.688 50 1 EDGF Cc1ccc(S(=O)(=O)n2c(C(=O)NN)cc3ccccc32)cc1 1857546329 VLZZVMYJDOFFSV-UHFFFAOYSA-N 329.381 1.790 50 1 EDGF COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@H](C2)N(C)CC3 101047201 ZMCMSGKSLGXFGS-KFKAGJAMSA-N 326.396 1.874 50 1 EDGF Cc1ccccc1NC(=S)NNC(=O)c1cc([N+](=O)[O-])cn1C 17516823 HKUBKOXKVFLPTI-UHFFFAOYSA-N 333.373 1.873 50 1 EDGF O=C1[C@@H](Cl)[C@H](c2ccccc2O)N1n1cnc2ccccc2c1=O 5838538 CHXUHSDBJMLMFR-GJZGRUSLSA-N 341.754 1.929 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C=C[C@](C)(OO)[C@H]21 2356410764 RBTASFJHBXTVBL-DTZVOOCMSA-N 336.340 1.141 50 1 EDGF CC(=O)OC[C@H](C)[C@]12C=C[C@](C)(OO1)[C@H]1C[C@H](O)[C@H](C)[C@H]1[C@H]2O 64448290 IYYAQAUKARSBES-OMIMJSIRSA-N 326.389 1.209 50 1 EDGF C[C@H](Cl)C(=O)NC[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963019835 FOOGNODKRIXLCV-WVQJBOLRSA-N 335.835 1.699 50 1 EDGF O=C(CCCCCCC(=O)NN/C=C/c1cc(O)ccc1O)NO 40420604 MAQOUODYPFRRDP-MDZDMXLPSA-N 337.376 1.535 50 1 EDGF COC(=O)c1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)cc1 95808171 APWYBARDUMATPP-VCHYOVAHSA-N 341.323 1.356 50 1 EDGF CCCN1N=C[C@@]2(c3ccsc3CCN2C(N)=O)[C@@H](Cl)C1=O 962708033 JPBPGDGQCLUDRB-SMDDNHRTSA-N 340.836 1.726 50 1 EDGF CC1(C)CC(=O)C2=C(O1)[C@H](Cl)[C@]1(O)C[C@@H](C(C)(C)O)O[C@H]1C2 2356667457 MXWYBIVSOJBCAK-GPMKHBRKSA-N 330.808 1.679 50 1 EDGF C=C1C(=O)O[C@@H]2CC/C(C=O)=C\C=C/[C@@H](COC=O)[C@H](OC(C)=O)[C@@H]12 95486289 HPTCYZPNJHPPDI-YJKGRBSPSA-N 348.351 1.280 50 1 EDGF biogenic,in-vitro O=C(NO)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCCO3)c1 95809718 TWGVRODUQZPDPE-VCHYOVAHSA-N 341.323 1.341 50 1 EDGF CN(C)CCSSCCN(C)C(=O)c1ccc2nn[nH]c2c1 618009478 UNHGBVJEWGRSAJ-UHFFFAOYSA-N 339.490 1.973 50 1 EDGF CC(=O)Nc1sc2c(c1CC(=O)NNC(=S)S)CCCC2 72121370 IDLJEZYYKOQCEI-UHFFFAOYSA-N 343.499 1.963 50 1 EDGF CN1C(C(=O)NN=C2CCCC2)=C(O)c2ccccc2S1(=O)=O 1857633223 LNRQMNJJIVHWMT-UHFFFAOYSA-N 335.385 1.594 50 1 EDGF O=C1[C@H]2C[C@H](Br)C3(OCCO3)[C@H]2[C@@H]2CCC[C@@H](O)[C@@H]12 221739886 PUTIJJUWCKOKKB-NAFSEIKSSA-N 331.206 1.489 50 1 EDGF COc1ccc(Cl)cc1C#Cc1cnn(CCC(=O)NN)c1C 587903283 YVQJUHVZDOBTQZ-UHFFFAOYSA-N 332.791 1.633 50 1 EDGF O=C(CBr)NCCc1nc2cc3c(cc2[nH]1)OCO3 586971042 KWMSCVBUDKUITC-UHFFFAOYSA-N 326.150 1.345 50 1 EDGF Cc1cc(=O)nc(NN2[C@@H](c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2Cl)[nH]1 17218988 LZCIRNHZRKIXBK-AAEUAGOBSA-N 349.734 1.504 50 1 EDGF COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 95808925 KVVYHZPFYYFKKD-LICLKQGHSA-N 338.360 1.767 50 1 EDGF COc1cccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)CCl)c1O 71317282 GAKVIDYUONUXEQ-UFBFGSQYSA-N 331.777 1.667 50 1 EDGF C=C(C)O[C@H]1C[C@@](C)(O)[C@]23C=C[C@](C)(OO2)[C@@H]3[C@H]2OC(=O)C(=C)[C@H]12 238731563 QSSBPHVNLIIVCK-RVAXNLCOSA-N 334.368 1.803 50 1 EDGF Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(C(=O)NN)cc2[nH]1 587267527 MEQRCFDEDKBKDQ-QMMMGPOBSA-N 329.320 1.189 50 1 EDGF Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)[C@H](O)CCl)cc1 98208227 HBYAITRXPLQDLO-UONOGXRCSA-N 334.869 1.371 50 1 EDGF in-vitro CS(=O)(=O)c1cccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1 586925057 FFVOQACKMCQJEC-UHFFFAOYSA-N 330.369 1.237 50 1 EDGF Cc1ccc(Cn2nnc(C(=O)NN=Cc3cccnc3)c2N)cc1 957999506 BIGOBARYQKIVDV-UHFFFAOYSA-N 335.371 1.376 50 1 EDGF CCn1nc(C)c([C@@]2(CCl)NCCc3nc4ccccn4c32)n1 962985615 QGJWHYKLPMDKAK-MRXNPFEDSA-N 330.823 1.882 50 1 EDGF O=[N+]([O-])c1nccn1C[C@H](O)CN[C@@H]1CCC[C@H]1Br 3787425 OOXKRTAFTCIZHO-OPRDCNLKSA-N 333.186 1.058 50 1 EDGF COc1cc([C@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)ccc1O 103296969 WDNXWWDDBOSRJI-KBPBESRZSA-N 347.758 1.632 50 1 EDGF CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@@H](OO)C(C)=C2[C@H]2OC(=O)[C@@H](C)[C@@H]12 238742020 RRKXQZYCHYEZHU-JCXGAQQHSA-N 340.372 1.445 50 1 EDGF COc1cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc(OC)c1O 587786275 SGVNZVNAHIFNLZ-UHFFFAOYSA-N 328.328 1.556 50 1 EDGF CC1=NN=C(C(=O)NN=Cc2ccccc2Cl)/C1=N\NN(C)C 263591259 QFUIXBZKWWKLBZ-HQHZGISVSA-N 333.783 1.043 50 3 EDGF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=O)NN)cc2[nH]1 586961456 JFBRHLVBBOZOGB-LURJTMIESA-N 345.388 1.098 50 1 EDGF ClC[C@H]1[C@@H]2O[C@H]3[C@@H](OC[C@@H]13)[C@H]2n1cnc2c(Cl)ncnc21 49802672 PZINYYKWHIJVBI-LAXABLGQSA-N 327.171 1.672 50 1 EDGF CN(C)c1ccc([C@H]2C(C#N)=C(N)N=C3SC(=S)NN32)cc1 1857760299 VUJPCCOLZVFOBF-NSHDSACASA-N 330.442 1.695 50 1 EDGF C=CCN1C(=O)CS/C1=N\NC(=O)c1c(C)nc2sccn12 17216327 YSMVOWTZKQKSHF-SSZFMOIBSA-N 335.414 1.466 50 1 EDGF COC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c1cc(C)c(C)cc1[n+]2[O-] 100901547 MVQLPURKWXBXCM-GIJQJNRQSA-N 340.339 1.567 50 1 EDGF N[C@@H](Cc1ccccc1)C(=O)NNc1nncc(-c2ccccc2)n1 33864806 AGJTWNPCXMCYIW-HNNXBMFYSA-N 334.383 1.552 50 1 EDGF CCCCCC1=C(C=O)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)[C@H](Cl)[C@H]1O 85639995 YSYMCIKNYHKBHZ-JRBZFYFNSA-N 346.851 1.704 50 1 EDGF Cc1n[n+]2c([nH]c1=O)SC[C@@H](Br)[C@@H]2c1ccccc1 202953 AJOLGRDCRXBRLS-MNOVXSKESA-O 339.238 1.824 50 1 EDGF CCOC(=O)N1CCC(=NNC(=O)COc2ccc(C#N)cc2)CC1 5560616 WRKDEYCLLSGNBH-UHFFFAOYSA-N 344.371 1.662 50 3 EDGF COc1c(B(O)O)cccc1-c1nc2ccc3n[nH]cc3c2cc1C 1857603769 BPRQMWIWQSKWDJ-UHFFFAOYSA-N 333.156 1.775 50 1 EDGF Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NC1CCCCC1 17516811 RGKIFNUXNLUYCJ-UHFFFAOYSA-N 325.394 1.375 50 1 EDGF CC(=O)NC1(c2nc3ccc(C(=O)NN)cc3[nH]2)CCC(C)CC1 587234821 XDIOUFASDYNPRX-UHFFFAOYSA-N 329.404 1.708 50 1 EDGF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCl 28019927 SOBXEJPFNNKEQO-UHFFFAOYSA-N 338.795 1.867 50 1 EDGF CS(=O)(=O)Nc1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1 586950732 KUAIPMFVQRYLHG-UHFFFAOYSA-N 345.384 1.205 50 1 EDGF Cc1ccc(OCC(=O)NNC=C2C=CC(=O)C=C2)c([N+](=O)[O-])c1 13126918 PVNOLLYBYBZJMD-UHFFFAOYSA-N 329.312 1.482 50 3 EDGF CC(=O)Oc1ccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 142111999 NCTLPCANPPPPFT-JYRVWZFOSA-N 345.307 1.782 50 1 EDGF COC1=C/C(=C/NNC(=O)[C@@H](C)n2nnc3ccccc32)C=CC1=O 13122190 SBTIEHVKLKUARR-KPMWUXBGSA-N 339.355 1.166 50 3 EDGF O=C(NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccncc1 103296992 NFYFQAFWWPMTTK-STQMWFEESA-N 346.730 1.826 50 1 EDGF C/C(NNC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)=C1/C=CC=CC1=O 104004041 SSARBKCSUNSYEX-AAIOHFERSA-N 330.384 1.698 50 3 EDGF C[C@@H]1CC[C@H]2CC(=O)N(CCN(C)C)[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 43397075 XHWUGRHDQXNQPW-GWYTWCQOSA-N 338.448 1.996 50 1 EDGF C=C[C@]1(C)[C@H](OC(=O)C(=C)C)[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@H]1C(=C)C=O 238746000 MBTKWQKXNBPYQO-MEVSORIUSA-N 346.379 1.510 50 1 EDGF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587010309 IOCFFWSAZRHUTR-SNVBAGLBSA-N 330.841 1.880 50 1 EDGF CC(=O)O[C@H]1C=C[C@@H](Cl)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1O 1857581550 YEEMXVYHDPMVQJ-NHIYQJMISA-N 340.759 1.044 50 1 EDGF N/C(CSS(=O)(=O)O)=N/CCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 18098236 SKNKECQOIDIDTG-WHCAJBEMSA-N 348.490 1.601 50 1 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccc(F)cc2)CC1(C)C 84704249 OZXZIUDUDYFBNH-MRXNPFEDSA-N 337.351 1.502 50 1 EDGF COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1cc(C)on1 618007772 HWXZHDJDVASLGC-NSHDSACASA-N 347.462 1.197 50 1 EDGF COc1ccccc1[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccncc1 103295206 DLWPVZSHRHJPQX-UONOGXRCSA-N 331.759 1.926 50 1 EDGF CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)c(F)c1 26393515 BSSBCMNBYUEKOB-UHFFFAOYSA-N 339.772 1.545 50 1 EDGF N#C/C(C(=O)Nc1nccs1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1 1857534735 MWRONTMYSQNVLN-YFHOEESVSA-N 348.296 1.894 50 1 EDGF O=C1OC(=O)c2cc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)ccc21 586906788 RBTCNUHTPXQMBS-UHFFFAOYSA-N 344.304 1.787 50 1 EDGF Cc1ccc(S(=O)(=O)ON2C(=O)C[C@H]2CBr)cc1 473114935 PMADBGPZKDDWEB-VIFPVBQESA-N 334.191 1.611 50 1 EDGF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(=O)NN)cc2[nH]1 587274050 MOEPLITXKAGYHP-MRVPVSSYSA-N 329.320 1.075 50 1 EDGF C=CCN1N=C[C@@]2(NCCc3c2c(C(C)C)nn3C)[C@H](Cl)C1=O 962914261 SFVNRPKXHDHYSX-ZBFHGGJFSA-N 335.839 1.506 50 1 EDGF O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1ccco1 3098172 AAGHGDKKBDODOC-OQLLNIDSSA-N 328.357 1.498 50 1 EDGF CCCCNC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-] 150575451 GBWMNNFYQMJKDT-VCHYOVAHSA-N 331.376 1.157 50 1 EDGF CC1=NN=C(C(=O)N/N=C/c2ccccc2Cl)/C1=N\NN(C)C 100613412 QFUIXBZKWWKLBZ-UEGNODMGSA-N 333.783 1.043 50 1 EDGF COC(=O)C(=C[C@@H]1[C@H](C(C)C)CC[C@](O)(CCl)[C@H]1C(=O)O)CO 2356574889 SBUNCVPZQXOWKJ-VLXAULBPSA-N 348.823 1.431 50 1 EDGF COc1ccc(/C=N/NC(=O)c2cn[nH]c2NC(C)=O)cc1OC 73156010 NMEQJBFIEHMKLF-FRKPEAEDSA-N 331.332 1.149 50 1 EDGF O=C(O)[C@H](CSS[C@H]1C=CC=CN1O)N[C@@H]1CCCCN1O 2356840194 MOLLPMDOFMZMCC-SRVKXCTJSA-N 347.462 1.713 50 1 EDGF CO[C@@H]1C(=O)CC[C@](O)(CCl)[C@@]1(O)[C@]1(C)O[C@H]1CC=C(C)C 34468369 NZVBMSJIHBRYNA-OTJKEOIZSA-N 332.824 1.579 50 1 EDGF C[C@@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NNC(=O)Cc1ccccc1 4810563 PABRTHCETSBUHF-YRWGSWDYSA-N 328.368 1.290 50 1 EDGF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H](O)[C@H](Cl)CCN21 2356391086 PQDKGJMNGJEHQN-ZBURPKILSA-N 327.852 1.436 50 1 EDGF Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)[C@@]4(C)CO)C(=O)OC2=O 210802213 LNVZNLREONXVQI-ULCDLSAGSA-N 344.319 1.901 50 1 EDGF N#CC1=CSC(=C2C(=O)NN(c3ccccc3)C2=O)S[C@H]1N 2356307815 VTTXBPRRXGETTO-LLVKDONJSA-N 330.394 1.448 50 1 EDGF COBN1CC[C@H](Cl)[C@H]1COCc1ccc(C(=O)OC)s1 2356705134 WSWUAZWVLVOSOZ-WDEREUQCSA-N 331.630 1.646 50 1 EDGF CO[C@@H]1O[C@@H](CBr)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 27977457 WDQBENFRZAQULG-KKJSVHSVSA-N 337.210 1.558 50 1 EDGF C[C@@H]1CC[C@@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 169372083 VUYCBBLTUMBYGN-WSKKWNOBSA-N 326.345 1.850 50 1 EDGF C=C1C[C@@H]2O[C@@H]2[C@]2(CC[C@@H](C(C=O)=CC=CC(C)(C)O)[C@@H]1CO)CO2 2356785456 AFMJCUHWZPUWDS-STEXWYFWSA-N 348.439 1.940 50 1 EDGF COc1ccc2c(c1)O[C@H]1CC(=N)C(C#N)=C(N)[C@@H]1[C@@H]2C(C#N)C#N 34804475 OIRIQBOXUOLTAA-BBWFWOEESA-N 333.351 1.979 50 1 EDGF COc1cc(/C=C(\C#N)C(N)=O)cc(SCCCC(=O)O)c1O 40496879 XWBXRICFTFJDSS-BJMVGYQFSA-N 336.369 1.750 50 1 EDGF CC(=O)Nc1ccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 169336631 SSFAINSQKRHPHG-WYMLVPIESA-N 346.295 1.311 50 1 EDGF O=C(N[C@@H](C(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 2356824357 SEZBVTIQDOOPGL-SFYZADRCSA-N 337.115 1.001 50 1 EDGF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1Br 299814443 HIBAJFZGXFZFAE-NKTODWNOSA-N 345.189 1.596 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)c1 95808803 PGBRBXUSIZTYOK-RGVLZGJSSA-N 349.350 1.755 50 1 EDGF C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@H]21 95910422 JVUDACODBZQFSS-LXTWKHFZSA-N 338.356 1.221 50 1 EDGF biogenic,in-vitro CCCC[C@]1(c2ccc(F)c(B(O)O)c2)NCCc2c(C)ccnc21 963064579 ASJYCUOQJQRCBP-LJQANCHMSA-N 342.223 1.788 50 1 EDGF Cc1cc(C(=O)N/N=C/C2=C/C(=N/Nc3ccccc3)C=CC2=O)n[nH]1 100484789 RBOQMXZYXLISDM-QMMISXSQSA-N 348.366 1.967 50 3 EDGF O=[N+]([O-])c1nccn1C[C@@H](O)CN[C@H]1CCC[C@H]1Br 26501963 OOXKRTAFTCIZHO-AEJSXWLSSA-N 333.186 1.058 50 1 EDGF C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2O[C@]2(C)CC[C@H]1OO 85692669 IHYLMNWQQGXGJT-FWIYDHSISA-N 338.356 1.772 50 1 EDGF C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1cccc(C(F)(F)F)c1 299844887 IOQSZUJMZDOPBS-LLVKDONJSA-N 348.137 1.401 50 1 EDGF N#C/C(C(=O)N1CCCCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1 1857620434 UXGYOFCWNFDYOM-RAXLEYEMSA-N 333.300 1.811 50 1 EDGF COC(=O)C1=C(N)C2=C(N)Oc3ccccc3[C@@H]2CC1=C(C#N)C#N 31871042 WCQUAMDDMHHNHT-LBPRGKRZSA-N 334.335 1.466 50 1 EDGF Cc1oc(/C=N\NC(=O)CC2(C)OCCO2)cc1Br 13111242 YWCRCJKQQXAOLG-AUWJEWJLSA-N 331.166 1.954 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H](OO)C(=C)C[C@H](O)[C@H]12 2356495437 SANZOWBUBFMKRE-JJXSEGSLSA-N 338.356 1.533 50 1 EDGF COBN1CC[C@@H](Cl)[C@@H]1COCc1ccc(C(=O)OC)s1 2356705132 WSWUAZWVLVOSOZ-MNOVXSKESA-N 331.630 1.646 50 1 EDGF N#CC1=C(N)[C@@H]2Cc3ccc(OCN4CCCC4)cc3O[C@@H]2C=C1N 101008317 PJAKORCWNQLTBE-RDTXWAMCSA-N 338.411 1.631 50 1 EDGF C[C@@H](Br)C(=O)Nc1cccc(C(=O)NCCN(C)C)c1 28954466 HLLQQZBHKIMEDT-SNVBAGLBSA-N 342.237 1.700 50 1 EDGF COc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1O 95808774 PLABEWQATYMROW-RQZCQDPDSA-N 329.312 1.284 50 1 EDGF C=C(C)C(=O)O/C1=C/C(C=O)=C\CCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 156034247 MFFGLCYYMGFWST-UXYUZHAGSA-N 344.363 1.924 50 1 EDGF NC(=O)N/N=C\c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 1857542258 RUFXCMUIBBMZKZ-ZDLGFXPLSA-N 342.380 1.881 50 1 EDGF CC(=O)Nc1ccc(Cl)cc1C(F)(F)C(=O)NNC(N)=S 1857641696 HLWMFIOYTDUKGT-UHFFFAOYSA-N 336.751 1.255 50 1 EDGF O=C(N[C@@H](CO)[C@H](F)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 26572329 INBIJPPNCZWDIE-DTWKUNHWSA-N 325.123 1.886 50 1 EDGF O=C(O)c1cccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)c1 95808582 DFBNKBJPOJSTAU-RQZCQDPDSA-N 327.296 1.268 50 1 EDGF COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 253712250 UBLXRAOSPHVJCU-OHDICMOHSA-N 327.380 1.214 50 1 EDGF COc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@H](C)Br 40974180 LEIMEOYSCNVTIO-LURJTMIESA-N 344.165 1.226 50 1 EDGF CC(C)CCOc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N 1857540641 DFJVNTINLQKDRQ-UHFFFAOYSA-N 341.371 1.749 50 1 EDGF C=C(CO)C(=O)O[C@H]1/C=C(/C=O)CC/C=C(/C)C[C@H]2OC(=O)C(=C)[C@H]12 199842736 YRUWRVGOCZWDBR-UVTPGSKWSA-N 346.379 1.800 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1 95808574 PATLULVZGUEZRU-LZYBPNLTSA-N 344.283 1.183 50 1 EDGF CCOC(=O)[C@]1(/C(C#N)=C\N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587387807 SNJPNWNTGZGASG-SIKDUDHDSA-N 343.383 1.813 50 1 EDGF COc1ccc(Cl)cc1C#Cc1cnn(C[C@H](C)C(=O)NN)c1 587909240 NPNYRUSBFLHLCC-NSHDSACASA-N 332.791 1.571 50 1 EDGF Cc1nc2ccc(C(=O)NN/C=C3\C=C([N+](=O)[O-])C=CC3=O)cc2[nH]1 13126875 KLQYONPKBIQQDU-DHZHZOJOSA-N 339.311 1.289 50 3 EDGF COC1=C/C(=C/NNC(=O)Cc2ccccc2)C=C([N+](=O)[O-])C1=O 15952751 SBNUFWPYBOHDIJ-ZRDIBKRKSA-N 329.312 1.007 50 3 EDGF CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1Br 17187645 HIBAJFZGXFZFAE-VZKILSJISA-N 345.189 1.596 50 1 EDGF N#C/C(C(=O)N1CCCOC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1 1857563694 ZLBRPUHFILZZAL-XFXZXTDPSA-N 335.272 1.005 50 1 EDGF O=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1 653702276 LKZVPDMBCGGOJE-UHFFFAOYSA-N 325.217 1.786 50 1 EDGF O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 1020920 ITOQTIMWYHMGKJ-GIJQJNRQSA-N 326.308 1.950 50 3 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21 2356518311 MPDLVXQTORTGFB-BRWVUGGUSA-N 346.379 1.800 50 1 EDGF COc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC 221594088 GMBGSTSOYWZHIB-UHFFFAOYSA-N 325.133 1.070 50 1 EDGF COc1cc(/C=C/C(=O)NNC(=O)c2ccccc2)cc(OC)c1O 299830152 NGRUWMBIDJTNLR-CMDGGOBGSA-N 342.351 1.884 50 1 EDGF CC[C@]1(c2ccc(B(O)O)cc2)NCCc2c(OC)ccc(Cl)c21 963271233 SZSYCYYDAZODSJ-GOSISDBHSA-N 345.635 1.828 50 1 EDGF C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2C=C(C)CCC=C(C=O)[C@H]1O 2356466925 WYJKUKUVUUALQO-NXOAAHMSSA-N 346.379 1.798 50 1 EDGF CN(C)c1ccc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 103296943 AHGAAMHMNZMQPT-LSDHHAIUSA-N 344.802 1.983 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1 35079620 NNMLGYBGJNJUSF-CQSZACIVSA-N 328.328 1.813 50 1 EDGF COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1B(O)O 195399713 QRZLVZGNSKRASS-AATRIKPKSA-N 344.172 1.571 50 1 EDGF CC=C(C=O)CO[C@@H]1CCN2C[C@H]3C[C@@H](CN4C=CC(=O)C[C@H]34)[C@H]2C1 2356474159 FRCJDNPHAUAUCD-QQXMDYFESA-N 344.455 1.788 50 1 EDGF Cc1cc2[nH]c(CCNC(=O)CBr)nc2cc1[N+](=O)[O-] 586971337 QIQQGFDGHFYRNS-UHFFFAOYSA-N 341.165 1.833 50 1 EDGF N[C@H](C1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1 27994063 CBYVKCWWBQBUGT-KGLIPLIRSA-N 339.823 1.370 50 1 EDGF NNC(=O)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 28112338 GIOGQVDANPPELP-UHFFFAOYSA-N 343.364 1.051 50 1 EDGF COc1ccc2c(c1)O[C@H]1C=C(N)C(C#N)=C(N)[C@H]1[C@@H]2C(C#N)C#N 101008314 OOSIWLZLZMAYEF-GVDBMIGSSA-N 333.351 1.412 50 1 EDGF C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(Cl)c(Cl)c1 221567011 QMDHYRQDFQCKRH-SNVBAGLBSA-N 349.030 1.689 50 1 EDGF NS(=O)(=O)c1cccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12 586906043 HDTKQLFPROLCHH-UHFFFAOYSA-N 343.320 1.188 50 1 EDGF C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]1OO 523041615 NMYDRLBZKBXJLV-VHCOVBLXSA-N 338.356 1.531 50 1 EDGF biogenic O=C(NNS(=O)(=O)c1ccccc1)c1cnc2ccccc2c1 40763426 PONXYZVEDOUDEF-UHFFFAOYSA-N 327.365 1.858 50 1 EDGF COc1cc2nc(CCNC(=O)CBr)[nH]c2cc1OC 586971018 KJVHHUSBLAXRDT-UHFFFAOYSA-N 342.193 1.634 50 1 EDGF COc1ccccc1[C@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccncc1 103295207 DLWPVZSHRHJPQX-KBPBESRZSA-N 331.759 1.926 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C=C[C@](C)(OO)[C@@H]21 2356410767 RBTASFJHBXTVBL-JDEPPNLYSA-N 336.340 1.141 50 1 EDGF Cc1cccc(CC(=O)NNC(=S)NC(=O)Cc2ccccc2)c1 217496543 TYJCZAPZBJMRGE-UHFFFAOYSA-N 341.436 1.802 50 1 EDGF O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1 3033772 YVCQMAQNLJPSDJ-VCHYOVAHSA-N 326.312 1.475 50 1 EDGF NNC(=O)c1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167548 UUHIOBLKXDYRTR-FPLPWBNLSA-N 339.330 1.957 50 1 EDGF COC(=O)[C@@]1(CBr)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413982 JPELNMKTQSOEDP-OTYXRUKQSA-N 341.157 1.749 50 1 EDGF CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1 653691284 YOJNZHSNJLHVML-XDHOZWIPSA-N 340.383 1.978 50 1 EDGF C[C@@H](O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1 1027392 JCMQWOCLPITYHB-CYBMUJFWSA-N 342.399 1.660 50 3 EDGF C/C=C(/C=O)CO[C@H]1CCN2C[C@@H]3C[C@@H](CN4C=CC(=O)C[C@H]34)[C@@H]2C1 238750608 FRCJDNPHAUAUCD-BCUZJPQTSA-N 344.455 1.788 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccc(CC)cc2)CC1(C)C 84707787 OVGJXRXIGPMYFT-SFHVURJKSA-N 347.415 1.925 50 1 EDGF Cc1ccc(S(=O)(=O)ON2C(=O)C[C@@H]2CBr)cc1 473114930 PMADBGPZKDDWEB-SECBINFHSA-N 334.191 1.611 50 1 EDGF NNC(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)cc1 473133755 DCRLTCCXTYECFD-HNNXBMFYSA-N 330.775 1.896 50 1 EDGF CCS(=O)(=O)c1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1 587010006 ZAXHZAMCCZCJKE-UHFFFAOYSA-N 343.836 1.947 50 1 EDGF C=C(C=O)[C@@H]1C[C@H](COC=Cc2ccc(O)cc2)[C@]2(O)CO[C@@H](O)[C@H]12 2356339881 AOMCBHSTGAYWTE-QFACEVIFSA-N 346.379 1.467 50 1 EDGF CC1(C)C[C@@H](/N=C(/O)NP(=O)(N2CC2)N2CC2)C(C)(C)N1[O] 101969733 ZXHGQJXDFCILDM-SNVBAGLBSA-N 330.349 1.206 50 1 EDGF Cc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)c1 40918262 GHJDGICRKYVOER-UHFFFAOYSA-N 344.396 1.394 50 1 EDGF O=C(NNc1ccccc1)C(CCO)C(=O)NNc1ccccc1 345837 PDNQEQLPPGCQPW-UHFFFAOYSA-N 328.372 1.272 50 3 EDGF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(F)c(B(O)O)c1 963641451 XDMHQDJOYHKIGF-YPMLDQLKSA-N 345.179 1.146 50 1 EDGF O=C(NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1[N+](=O)[O-])c1ccncc1 103296988 NFYFQAFWWPMTTK-QWHCGFSZSA-N 346.730 1.826 50 1 EDGF COC(=O)[C@@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1 587371988 GXCMWXKRSAXRQX-ZDUSSCGKSA-N 328.162 1.849 50 1 EDGF CCOc1cccc(C(=O)NNC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 102605711 PELCXBGISVDAOO-FIXIBIHLSA-N 344.367 1.369 50 1 EDGF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2C(=C)[C@@H](OC(C)=O)C[C@@H]12 238769172 FAKPZXXKCGFUKJ-ODIPTECFSA-N 340.803 1.972 50 1 EDGF CCCCOc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N 1857606535 MRYYMDRBOVKMRT-UHFFFAOYSA-N 327.344 1.503 50 1 EDGF COC(=O)[C@]1([C@H](C)Br)NCCc2c1c(C(C)C)nn2C 962912845 AWJXTHQBFPVTFD-LKFCYVNXSA-N 344.253 1.841 50 1 EDGF CC(C)CCN1CCC([C@](N)(CCCCB(O)O)C(=O)O)CC1 170188865 CONKIKWEMAPHSS-MRXNPFEDSA-N 328.262 1.170 50 1 EDGF Cn1nnnc1SCC(=O)N/N=C/c1cccc(Cl)c1Cl 95562557 GWFANODFBAIUOI-LHHJGKSTSA-N 345.215 1.759 50 1 EDGF O=C(CBr)NCCc1nc2cc3nc(O)[nH]c3cc2[nH]1 586971115 LXKAQHLWDGGFDA-UHFFFAOYSA-N 338.165 1.198 50 1 EDGF N#CC1=C(N)Nc2nc(O)nc(O)c2[C@@H]1c1ccc(F)c(Cl)c1 1772575980 KQDBYLZMCGVLEY-SECBINFHSA-N 333.710 1.932 50 1 EDGF C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C=O)=C[C@H]2OC(=O)C(=C)[C@@H]21 2356725035 HCFYFHFSTRAPQQ-BRWVUGGUSA-N 346.379 1.800 50 1 EDGF C[C@H](O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1 6995924 JCMQWOCLPITYHB-ZDUSSCGKSA-N 342.399 1.660 50 3 EDGF N#CC1=C(N)N=C2SC(=S)NN2[C@H]1c1ccc([N+](=O)[O-])cc1 1857762690 VGIIWIPEGXSQHB-VIFPVBQESA-N 332.370 1.538 50 1 EDGF C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C=O 2356399210 PVSVPBYWQMPACK-ZKCHBFGKSA-N 348.395 1.592 50 1 EDGF COC(=O)[C@@H]1[C@H](C(=O)OC)[C@]1(Br)CBr 103132005 DOUBHCUUZBHXSK-UAJQPJLXSA-N 329.972 1.107 50 1 EDGF CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@@H](Br)[C@@H](C)N12 2356801682 RQFXRRLROMYGEE-DSMZTOPNSA-N 343.221 1.080 50 1 EDGF CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H](CCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 299814091 VNMVMSNEBWXPTI-OSUNSFLBSA-N 349.727 1.056 50 1 EDGF CN(CCO)c1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1 587193051 QVDHOTYMRNNIFZ-UHFFFAOYSA-N 325.372 1.262 50 1 EDGF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](CCl)(c2cnon2)N1 963219105 CNWDHJZQYSHNQC-CJNGLKHVSA-N 344.758 1.699 50 1 EDGF O=C(CCc1ccccc1)OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21 42764445 YASDWUIXLWVSRS-ZLTXHLNPSA-N 330.336 1.266 50 1 EDGF CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)C[C@H]2CCl 5497388 PVJOSQQNCACPKU-MRVPVSSYSA-N 338.838 1.160 50 1 EDGF O=C(NNC(=O)c1csc(-c2ccncc2)n1)c1ccccn1 1857647147 WJGUJPPOMRXZPM-UHFFFAOYSA-N 325.353 1.675 50 1 EDGF C=C[C@@H]1C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C=O 2356724932 DHRLAYQPKMQHNW-DGADGQDISA-N 332.352 1.122 50 1 EDGF CC(C)C[C@H](NC(=O)NNC(=O)OCc1ccccc1)C(=O)NO 29340691 CQMKAHMFMRHPAY-LBPRGKRZSA-N 338.364 1.047 50 1 EDGF C=C(C)C(=O)OC1=CC(C=O)=CCCC(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12 2356688787 MFFGLCYYMGFWST-IXDOHACOSA-N 344.363 1.924 50 1 EDGF CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@@H]2CC(=O)S[S@]2=O)O1 35034090 FHSRWNYYJGRNNB-PGVRUNENSA-N 336.431 1.354 50 1 EDGF CCOC(=O)/C(C#N)=C\C=C1C=CN(CC(=O)N2CCOCC2)C=C1 95595443 RSBWIGYVKCBBNX-XRVIQIRUSA-N 343.383 1.128 50 1 EDGF CN(C)CCSSCCNC(=O)COc1ccc(O)cc1 618008688 JQVHXGKMZGOHPZ-UHFFFAOYSA-N 330.475 1.830 50 1 EDGF C=C(C=O)[C@@H]1C[C@H](COC=Cc2ccc(O)cc2)[C@]2(O)CO[C@@H](O)[C@@H]12 2356339882 AOMCBHSTGAYWTE-RSRPTUBKSA-N 346.379 1.467 50 1 EDGF O=C(NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1 103296979 ONOBLAOHBFRMOR-STQMWFEESA-N 346.730 1.826 50 1 EDGF C=C(C)C(=O)O[C@@H]1[C@H](O)C(C=O)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21 2356466924 WYJKUKUVUUALQO-HZMVEIRTSA-N 346.379 1.798 50 1 EDGF C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C=O)=C[C@@H]2OC(=O)C(=C)[C@@H]21 2356725037 HCFYFHFSTRAPQQ-IXDOHACOSA-N 346.379 1.800 50 1 EDGF C[C@@H](Br)C(=O)Nc1ccc(F)c(C(=O)NC(N)=O)c1 40428908 OJRWVURHWHCORB-RXMQYKEDSA-N 332.129 1.356 50 1 EDGF CN1[C@@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@@H]1CSS[C@@H]1O 238742920 SBYCIEUURHCWSF-FLBSBUHZSA-N 325.546 1.903 50 1 EDGF CCN(CC)C(=O)/C(C#N)=C(\NC)c1cc(O)c(O)c([N+](=O)[O-])c1 1857540278 MLYGQFYNZIQRHT-RAXLEYEMSA-N 334.332 1.328 50 1 EDGF COc1ccc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC 587926264 LUJXDHFKHOBIMJ-UHFFFAOYSA-N 326.356 1.774 50 1 EDGF O=C(CBr)NCCc1nc2cc(C(=O)O)c(F)cc2[nH]1 586970709 DUYNHSTVFILDLX-UHFFFAOYSA-N 344.140 1.454 50 1 EDGF Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)[C@@H]2c2ccc(O)cc2)cc1 1633073 OOUGTKSANBNTKO-KGLIPLIRSA-N 331.759 1.810 50 1 EDGF CN(C)CCSSCCNC(=O)c1cnc2[nH]cnc2c1 618018332 XNFAHVQNEYWCQL-UHFFFAOYSA-N 325.463 1.631 50 1 EDGF COC(=O)c1ccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 169316276 WXWXXWABODXDQW-WQLSENKSSA-N 345.307 1.644 50 1 EDGF CCCC(=O)O[C@@H]1C2=C(C=O)[C@]34C[C@]3(CC2=CC1(C)C)C(=O)O[C@@H]4O 2356705658 YUHHFGZKLBFAJS-HYEGPXJVSA-N 346.379 1.815 50 1 EDGF NNC(=O)c1ccc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2c1 587270059 JFDWLCXZTWPQBW-LBPRGKRZSA-N 340.343 1.317 50 1 EDGF COc1ccc2c(c1)[C@](C)(c1ccc(B(O)O)c(F)c1)N[C@@H]1CC[C@@H]21 962996240 OIJXUTGCJOHFSY-KYNGSXCRSA-N 341.191 1.627 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2ccc([N+](=O)[O-])cc2)C(=O)OC1=O 169316274 IBXLPZPRVCTNBR-XFFZJAGNSA-N 332.268 1.765 50 1 EDGF C[C@@H](Br)C(=O)Nc1cc(C(=O)NC(N)=O)ccc1Cl 40973324 XQCWBUIIBOUZCO-RXMQYKEDSA-N 348.584 1.870 50 1 EDGF ClC[C@@H]1[C@@H]2CO[C@H]3[C@H]2O[C@H]1[C@@H]3n1cnc2c(Cl)ncnc21 253806839 PZINYYKWHIJVBI-IJJKNCCESA-N 327.171 1.672 50 1 EDGF C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C=O 2356399208 PVSVPBYWQMPACK-WULVTXSBSA-N 348.395 1.592 50 1 EDGF NS(=O)(=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1 586908118 YZYSOCYPJQGGKX-UHFFFAOYSA-N 343.320 1.188 50 1 EDGF CN(C)CCSSCCCNC(=O)C1=NN[C@@H]2CCCC[C@H]12 618017553 RZAQXPCKVNDKTE-QWHCGFSZSA-N 344.550 1.954 50 1 EDGF NNC(=O)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587118367 MCKMPRGHELRXFZ-UHFFFAOYSA-N 338.293 1.624 50 1 EDGF O=C1c2ccccc2C(=O)c2c1n[nH]c2C(=O)NNc1ccccc1 28474089 DRGFTQCXDKDILD-UHFFFAOYSA-N 332.319 1.942 50 1 EDGF O=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1 653704197 NGEMJWNPIIOEIN-UHFFFAOYSA-N 345.207 1.892 50 1 EDGF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]34OO[C@@](C)(C[C@@H]3OC(C)=O)O[C@@H]4C[C@@H]12 2356746945 CDOHRPYTUXZGEQ-XUBQSWLZSA-N 338.356 1.652 50 1 EDGF O=C(O)CN1C(=O)c2cccc3cc(C(=O)CCl)cc(c23)C1=O 13452628 BGUWADBVVHBXET-UHFFFAOYSA-N 331.711 1.942 50 1 EDGF CC1(C)C[C@H](NC(=O)NP(=O)(N2CC2)N2CC2)C(C)(C)N1O 43260008 JYZLRPUSXKKUKW-JTQLQIEISA-N 331.357 1.046 50 1 EDGF COc1ccc2[nH]c(C(=O)NNS(=O)(=O)c3ccccc3)cc2c1 40762560 RESCSGTUEWOWPC-UHFFFAOYSA-N 345.380 1.800 50 1 EDGF CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N 66103496 JESRGSWARNNMLP-HNNXBMFYSA-N 331.420 1.687 50 1 EDGF CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2CC(=O)S[S@@]2=O)O1 35034088 FHSRWNYYJGRNNB-IPVDWPKYSA-N 336.431 1.354 50 1 EDGF Cc1ccc(NC(=O)CCC(=O)NN/C=C2\C=CC=CC2=O)cc1 12475174 MNNXPVDBLAXMSX-WYMLVPIESA-N 325.368 1.914 50 3 EDGF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C=O)[C@H](NC(=O)C(C)C)[C@@H](O)[C@@H]12 238748562 WBVFVTLURIXLLJ-ATIJQKARSA-N 347.411 1.451 50 1 EDGF CN(C)CCOc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1 1772634273 IGTWKRNXNGBUBJ-XDHOZWIPSA-N 343.383 1.802 50 1 EDGF COC(=O)C(=C[C@@H]1[C@H](C(C)C)CC[C@@](O)(CCl)[C@@H]1C(=O)O)CO 2356574888 SBUNCVPZQXOWKJ-RSUWNVLCSA-N 348.823 1.431 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C=O)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12 108218073 YAVQKFOMLWQFEM-QPJGEGKNSA-N 348.395 1.878 50 1 EDGF CC1(C)CC(NC(=O)NP(=O)(N2CC2)N2CC2)CC(C)(C)N1 43242459 JJMNXMOJHOPTDH-UHFFFAOYSA-N 329.385 1.334 50 1 EDGF O=C(CP(=O)(c1ccccc1)c1ccccc1)N1CCOCC1 334145 ZOISVKUTONYVPX-UHFFFAOYSA-N 329.336 1.859 50 3 EDGF C=C(CO)C(=O)O[C@@H]1C=C(C=O)CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@H]21 2356415837 YRUWRVGOCZWDBR-GVDBMIGSSA-N 346.379 1.800 50 1 EDGF CCn1ncc([C@]2(CCl)NCCc3ccc(C(=O)N(C)C)cc32)n1 962934146 VCFCYRNYVQXQPS-QGZVFWFLSA-N 347.850 1.628 50 1 EDGF COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1ccc[nH]1 618007619 CINLUZBGPXCJCX-NSHDSACASA-N 331.463 1.229 50 1 EDGF C#CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1 1857584535 YCEPUJYMLOXFIV-UHFFFAOYSA-N 348.355 1.461 50 1 EDGF CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO 170069657 CYEAJMJUHMELTK-DMDPSCGWSA-N 342.468 1.207 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12 238737044 YAVQKFOMLWQFEM-XJZCXBHUSA-N 348.395 1.878 50 1 EDGF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1 587163724 NUAXOJMSKVFLHG-OAHLLOKOSA-N 327.363 1.957 50 1 EDGF C=C[C@]1(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)C(=C)C)[C@H]1C(=C)C=O 15108157 PEMWDHVMSOZBIA-MEVSORIUSA-N 346.379 1.510 50 1 EDGF biogenic CO[C@@H]1O[C@H](CBr)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 27977467 WDQBENFRZAQULG-YBXAARCKSA-N 337.210 1.558 50 1 EDGF O=C(N/N=C/NC(=O)c1cnccn1)c1ccc(C(F)(F)F)cc1 72118885 MMGYCZAMSNCBLR-UHFFFAOYSA-N 337.261 1.599 50 1 EDGF CC(C)N(C(=O)OC(C)(C)C)/[N+]([O-])=N/OCCS(C)(=O)=O 95575818 LBRMWSAXUWRMFN-OWBHPGMISA-N 325.387 1.486 50 1 EDGF COc1ccc(CC(=O)NCCSSCCN)c(OC)c1 618007816 QXWVADMCHTTZQA-UHFFFAOYSA-N 330.475 1.703 50 1 EDGF C[C@H](Cl)C(=O)NC[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963019825 FOOGNODKRIXLCV-PSVSLLHZSA-N 335.835 1.699 50 1 EDGF COC(=O)C1=C(N)C2=C(N)Oc3ccccc3[C@H]2CC1=C(C#N)C#N 1648899 WCQUAMDDMHHNHT-GFCCVEGCSA-N 334.335 1.466 50 1 EDGF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCCC[C@H]3Cl)N2C(=O)[C@@H]2CCCN12 963214798 MJLXDHQDLLEPKV-JRATXPSKSA-N 348.834 1.544 50 1 EDGF Cc1c(Oc2ccccc2/C=N/NC(=O)c2ccncc2)no[n+]1[O-] 1772569826 KPNQYDLCWFMSJT-VCHYOVAHSA-N 339.311 1.568 50 1 EDGF CCOC(=O)c1[nH]c2ccccc2c1CNNC(=O)C1CCNCC1 653699610 OCINJSXLUGOONH-UHFFFAOYSA-N 344.415 1.465 50 1 EDGF Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(O)c2ccccc21 101566777 KOFKPCIKABPAPR-UHFFFAOYSA-N 337.335 1.319 50 1 EDGF CC1(C)CC(=O)C2=C(O1)[C@H](Cl)[C@]1(O)C[C@H](C(C)(C)O)O[C@H]1C2 2356667456 MXWYBIVSOJBCAK-DZJQYVJYSA-N 330.808 1.679 50 1 EDGF COC(=O)[C@H]1[C@H](C(=O)OC)C1(Br)CBr 3588375 DOUBHCUUZBHXSK-RFZPGFLSSA-N 329.972 1.107 50 1 EDGF CO[C@H]1O[C@H](CBr)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 27977474 WDQBENFRZAQULG-IIRVCBMXSA-N 337.210 1.558 50 1 EDGF COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO 95808300 SZPOOMUEWJCOSB-GZTJUZNOSA-N 337.376 1.610 50 1 EDGF O=C(CCCCCCC(=O)N/N=C/c1cc(F)ccc1O)NO 95808238 FRUHWGONXXPFKX-LICLKQGHSA-N 325.340 1.827 50 1 EDGF O=C(CBr)NCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 586970426 ALIOGNOSHFZPAN-UHFFFAOYSA-N 344.140 1.454 50 1 EDGF COc1ccc2c(c1)[C@](C)(c1ccc(B(O)O)c(F)c1)N[C@H]1CC[C@@H]21 962996239 OIJXUTGCJOHFSY-JVPBZIDWSA-N 341.191 1.627 50 1 EDGF ClC[C@H]1[C@@H]2O[C@H]3[C@@H](OC[C@H]13)[C@H]2n1cnc2c(Cl)ncnc21 169346354 PZINYYKWHIJVBI-BYLUOKNTSA-N 327.171 1.672 50 1 EDGF NC(C(=O)OC(=O)c1ccccc1)C(=O)OC(=O)c1ccccc1 102941858 XOEZJHARMRAWKP-UHFFFAOYSA-N 327.292 1.081 50 1 EDGF CCCN1N=C[C@]2(c3ccsc3CCN2C(N)=O)[C@@H](Cl)C1=O 962708031 JPBPGDGQCLUDRB-FZMZJTMJSA-N 340.836 1.726 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2c(O)n[nH]c2c1 618018352 ZCBMWRBLMLCRHE-UHFFFAOYSA-N 340.474 1.941 50 1 EDGF COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@@]4(O)[C@H](C2)N(C)CC[C@]314 195003797 UBLXRAOSPHVJCU-ILRDRHFLSA-N 327.380 1.214 50 1 EDGF CC1(C)CC(NC(=O)NP(=O)(N2CC2)N2CC2)CC(C)(C)N1[O] 100660415 DBNFXLUBBPXNRJ-UHFFFAOYSA-N 344.376 1.392 50 1 EDGF NNC(=O)c1ccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2c1 587269608 VPICHXRKCFVNFM-UHFFFAOYSA-N 327.304 1.082 50 1 EDGF C=C(C=O)[C@H]1C[C@H](OC(=O)/C=C\c2ccc(O)cc2)C(CO)=C1C=O 38792181 IOKUHHOVWITKLG-DYKRAQSHSA-N 342.347 1.580 50 1 EDGF biogenic,in-vitro O=C1OC(=O)c2cc(-c3nc4c(S)nc(S)nc4[nH]3)ccc21 586906059 HRFKTRIJYUFWHR-UHFFFAOYSA-N 330.350 1.908 50 1 EDGF CCCN1N=C[C@@]2(c3ccsc3CCN2C(N)=O)[C@H](Cl)C1=O 962708030 JPBPGDGQCLUDRB-BXUZGUMPSA-N 340.836 1.726 50 1 EDGF CC(=O)Nc1ccccc1N/C(O)=C1\C(=O)OC(=O)C(C(C)=O)=C1O 169336628 CLCKYUZOGOBSGO-WYMLVPIESA-N 346.295 1.311 50 1 EDGF COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@]4(O)[C@@H](C2)N(C)CC[C@]314 253712263 UBLXRAOSPHVJCU-RGCFKVTRSA-N 327.380 1.214 50 1 EDGF C=C(C)C(=O)O[C@@H]1C=C(C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 253638940 CCWGXWKAXMNGSZ-NCOADZHNSA-N 346.379 1.798 50 1 EDGF CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/NC(N)=O)=C1O 102737410 NGPVXSHQFQTUKC-CNHKJKLMSA-N 329.312 1.887 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)cc1 95808575 VYLCWNYTMVXVHX-LZYBPNLTSA-N 344.283 1.183 50 1 EDGF C[C@@H](Br)C(=O)Nc1cc(C(=O)NC(N)=O)ccc1F 40829467 XERDPLSZOJBRFL-RXMQYKEDSA-N 332.129 1.356 50 1 EDGF C=C(C)C(=O)O[C@@H]1C=C(C=O)CCCC(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12 2356439774 CCWGXWKAXMNGSZ-LTIDMASMSA-N 346.379 1.798 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc(N(C)C)nc1 618011787 JHCUTBHRORZBMR-UHFFFAOYSA-N 328.507 1.820 50 1 EDGF Cn1nnnc1SCC(=O)N/N=C/c1c(Cl)cccc1Cl 95563098 WVUVUPFCLYUEJA-LHHJGKSTSA-N 345.215 1.759 50 1 EDGF N#CC1=C(N)n2nc(N)c(Cc3ccco3)c2N[C@H]1c1cccnc1 958004546 SSEGPQJLORDYGA-AWEZNQCLSA-N 333.355 1.862 50 1 EDGF CC[C@@H]1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@@H](O)[C@@H]1CC 85550659 VERYNZFRBNJXKD-SXWBHPAMSA-N 348.351 1.200 50 1 EDGF C[C@]1(C(=O)CBr)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892541 CWIRJPFMMXUWEQ-GWCFXTLKSA-N 330.153 1.604 50 1 EDGF COc1c(B(O)O)cc(F)cc1[C@H]1NCCc2cccc(Cl)c21 963389918 DQIPTFWJRITNFI-OAHLLOKOSA-N 335.571 1.403 50 1 EDGF Cc1ncc(CO)c(/C=N/NC(=O)c2ccnc3ccccc23)c1O 13556310 ATPLYEXSNBOUDW-ZVBGSRNCSA-N 336.351 1.900 50 1 EDGF CCOC(=O)C1=C(C)/C(=C(\C)NNC(=O)c2cccnc2)N=C1C 34112580 SMORKWWEJHBBBA-QINSGFPZSA-N 328.372 1.902 50 3 EDGF CC(C)c1nn(C)c2c1[C@H](c1ccc(B(O)O)c3ccccc13)NCC2 962924241 WQYFYUMVXHJULT-FQEVSTJZSA-N 349.243 1.612 50 1 EDGF O=C(O)[C@H](CSS[C@@H]1C=CC=CN1O)N[C@@H]1CCCCN1O 2356840193 MOLLPMDOFMZMCC-SDDRHHMPSA-N 347.462 1.713 50 1 EDGF Cc1nc(C(=O)NNC(=O)[C@@H]2CCCN2)cc2c1[nH]c1ccccc12 73129585 GSNOAOQDDAPQOJ-AWEZNQCLSA-N 337.383 1.538 50 1 EDGF C=CC[C@@]1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21 222282844 SPTMQRZXEWVYFQ-LIGXUNADSA-N 327.336 1.716 50 1 EDGF COc1ccc2cc(C(N)=O)/c(=N\NC(=O)c3ccco3)oc2c1 12338895 ROEVQSIWTPKKIA-KNTRCKAVSA-N 327.296 1.379 50 1 EDGF C=C[C@]1(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@H]1C(=C)C=O 15108160 PEMWDHVMSOZBIA-DINYXHQHSA-N 346.379 1.510 50 1 EDGF biogenic O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc([N+](=O)[O-])cc1 72113127 VATCCOKKPZYEEF-OVCLIPMQSA-N 327.256 1.133 50 1 EDGF CN1[C@H]([C@@H]2CSS[C@@H]2O)CC[C@@H]1[C@H]1SSC[C@@H]1O 2356402846 SBYCIEUURHCWSF-IMHINIOTSA-N 325.546 1.903 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12 2356433855 WUHOVZVCQSCCNU-WCXIOVBPSA-N 346.379 1.798 50 1 EDGF COC1=CC(Cl)=C/C(=C\NNC(=O)c2ccc3c(c2)OCO3)C1=O 33896305 WELGCCITSQMYGF-JXMROGBWSA-N 348.742 1.769 50 3 EDGF N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1 170188857 BAKHNESOOOCXTE-GOSISDBHSA-N 348.252 1.324 50 1 EDGF CCCCCN1C(=O)/C(=N\NC(=O)C(C)(C)O)c2ccc(OC)cc21 40975564 ABOPGIRCISUMMO-CYVLTUHYSA-N 347.415 1.823 50 1 EDGF Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc(C(=O)NN)cc2[nH]1 587267526 MEQRCFDEDKBKDQ-MRVPVSSYSA-N 329.320 1.189 50 1 EDGF O=C1NC(=O)[C@]2(CCc3ccc(N(CCCl)CCCl)cc32)N1 2033400 SLOOKLJYJCGNRB-OAHLLOKOSA-N 342.226 1.952 50 1 EDGF O=C(CCCc1ccc(O)cc1)NNCc1ccc(O)c(O)c1O 1772624695 UHFAIQCYCCLRNB-UHFFFAOYSA-N 332.356 1.653 50 1 EDGF CC(C)=C(NC(=O)c1ccccc1)C(=O)NNC=C1C=CC(=O)C=C1 13124216 BJBYOKLLWREFOJ-UHFFFAOYSA-N 337.379 1.910 50 3 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2cccs2)CC1(C)C 84706683 IHQVYYUKFKVKDH-CQSZACIVSA-N 325.390 1.424 50 1 EDGF CN(CC#CCN1CCCC1=O)CCCI 29395920 QREPJOJPRYDKDU-UHFFFAOYSA-N 334.201 1.369 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c1 95808801 YOOJVHVKXOXYON-VGOFMYFVSA-N 334.313 1.539 50 1 EDGF CCNC1=C[C@@H]2Oc3cc(O)c(O)cc3C[C@H]2C(NCC)=C1C#N 101008407 ZHCPTESQTDJVMW-DIFFPNOSSA-N 327.384 1.912 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-] 35079617 QUTJZASPLFHOMN-CQSZACIVSA-N 328.328 1.813 50 1 EDGF Cc1ccc(NC(=O)[C@@H](C)Br)cc1C(=O)NC(N)=O 40973057 RWBAJTSDEJQJCA-SSDOTTSWSA-N 328.166 1.525 50 1 EDGF COC(=O)C(=O)[C@H](Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417211 JRDNTXKIGCKJHW-WKFLNTIRSA-N 338.743 1.551 50 1 EDGF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]34OO[C@@](C)(C[C@@H]3OC(C)=O)O[C@@H]4C[C@H]12 2356746944 CDOHRPYTUXZGEQ-HYARZALBSA-N 338.356 1.652 50 1 EDGF O=C(N/N=C/c1cccc(O)c1O)c1c[nH]c2c(F)cccc2c1=O 653873479 PHFUNNTUYBGMAD-IFRROFPPSA-N 341.298 1.842 50 1 EDGF CCOC(=O)[C@]1(/C(C#N)=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587387806 SNJPNWNTGZGASG-NCUBBLFSSA-N 343.383 1.813 50 1 EDGF NCCCC(=O)N/N=C/c1ccccc1I 103186989 CEYFTBQZGPRVLP-RIYZIHGNSA-N 331.157 1.480 50 1 EDGF COc1ccc2c(c1)CCC/C2=N/Nc1nc(C(=O)NN)cs1 18069186 IDFQFWCLAOPALJ-UNOMPAQXSA-N 331.401 1.908 50 1 EDGF CN(C)c1ccc([C@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 103296945 AHGAAMHMNZMQPT-GJZGRUSLSA-N 344.802 1.983 50 1 EDGF COc1cc(O)c2c(=O)oc(C[C@H](O)[C@@H](Cl)[C@@H](C)O)cc2c1 2356800105 PRKBXQUVGDYJDD-UEXBWHTRSA-N 328.748 1.399 50 1 EDGF CC(C)C[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28233887 IIUYTILLVHWNOR-VIFPVBQESA-N 327.212 1.688 50 1 EDGF CCN(CC)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1 13825548 RRFNSBXPESKQGR-UHFFFAOYSA-N 342.447 1.375 50 1 EDGF C=C(C)O[C@@H]1C[C@](C)(O)[C@@]23C=C[C@@](C)(OO2)[C@@H]3[C@H]2OC(=O)C(=C)[C@@H]21 2356383571 QSSBPHVNLIIVCK-DQHMTSTNSA-N 334.368 1.803 50 1 EDGF C=C(C=O)[C@@H]1C[C@H](OC(=O)C=Cc2ccc(O)cc2)C(CO)=C1C=O 2356511434 IOKUHHOVWITKLG-YJBOKZPZSA-N 342.347 1.580 50 1 EDGF CN(C)C(=O)c1ccc2c(c1)[C@@](C)([C@@H](Br)C=O)NCC2 962929653 VICFWRLFYVOJCT-ZFWWWQNUSA-N 339.233 1.712 50 1 EDGF O=C(CNC(=O)c1cccs1)NN/C=C1\C=Nc2ccccc21 13120543 PONCWZWQOYCEQF-PKNBQFBNSA-N 326.381 1.856 50 3 EDGF COc1ccccc1[C@@H]1[C@@H](Cl)C(=O)N1NC(=O)c1ccncc1 103295210 DLWPVZSHRHJPQX-ZIAGYGMSSA-N 331.759 1.926 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC(N)=O)c2)C(=O)OC1=O 169316793 YSRKNFWSBBOJPL-XFFZJAGNSA-N 345.311 1.348 50 1 EDGF C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/COC(C)=O)CC[C@H]1OO 238755661 SANZOWBUBFMKRE-PHTPDJCKSA-N 338.356 1.533 50 1 EDGF COc1cc2c3c(c1)O[C@@](CBr)(C(=O)O)[C@@H](C2)C3=O 587413217 FOJYFPZMCTZNTN-ISVAXAHUSA-N 327.130 1.661 50 1 EDGF O=C1OC(=O)[C@H]2[C@@H]3C[C@H](COC(=O)[C@@H]4C[C@H]4c4ccccc4)[C@@H](O3)[C@@H]12 14300033 OFHGSESHXNRPRM-NMCQGECBSA-N 342.347 1.436 50 1 EDGF CC(C)[C@@H]1CC[C@](O)(CCl)[C@H](C(=O)O)[C@H]1C=C(CO)C(=O)O 2356326420 XDRASELQBRTOKW-ASHKBJFXSA-N 334.796 1.343 50 1 EDGF CCOCCOC(=O)/C(C#N)=C(\NCc1ncc(C)o1)SC 103200519 IZCNKUZETJMIDD-ACCUITESSA-N 325.390 1.751 50 1 EDGF CNC(=O)c1cccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1 169320137 FXZULXJPFBZUIJ-WQLSENKSSA-N 344.323 1.217 50 1 EDGF COc1ccc(/C=C/[C@@](N)(S)NNC(=O)c2ccncc2)cc1 96910752 OEFSBIXXZDSFIN-FSNWXROXSA-N 330.413 1.580 50 1 EDGF CCN1N=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](Cl)C1=O 587423382 XPIIIIRIDCDWEG-HQQWDMGQSA-N 334.759 1.637 50 1 EDGF C=C(CO)C(=O)O[C@@H]1C=C(C=O)CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]21 2356415835 YRUWRVGOCZWDBR-BBWFWOEESA-N 346.379 1.800 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1 95808400 KGCOZTFICGEHHJ-RQZCQDPDSA-N 327.296 1.268 50 1 EDGF N[C@@H](Cc1cccc([C@H](Br)P(=O)(O)O)c1)C(=O)O 13650402 MDPQISFCUPYYOR-DTWKUNHWSA-N 338.094 1.212 50 1 EDGF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]34OO[C@@](C)(C[C@@H]3OC(C)=O)O[C@H]4C[C@@H]12 2356746942 CDOHRPYTUXZGEQ-BFPGHJFHSA-N 338.356 1.652 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1ccncc1Br)NO 95809793 SOQPSRSUPCSDEC-VIZOYTHASA-N 343.181 1.360 50 1 EDGF COC(=O)c1cccc2nc(CCNC(=O)CBr)[nH]c12 586971600 UDFUKEZTTAPGRF-UHFFFAOYSA-N 340.177 1.403 50 1 EDGF CCCCNC(=O)C(=O)NN=Cc1cccc(Br)c1 15973678 BPNFLUOXVPLLEC-UHFFFAOYSA-N 326.194 1.816 50 1 EDGF aggregator O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O 72108511 FGPNDMIAMMFHFB-UHFFFAOYSA-N 333.141 1.542 50 1 EDGF C=C1C(=O)O[C@H]2C/C(C=O)=C/[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C\C[C@@H]12 5715362 DKEPXXSPYUPBQB-NCXHAKJGSA-N 346.379 1.896 50 1 EDGF CC(=O)Nc1ccc(S(=O)(=O)NCCSSCCN)cc1 618007894 TZBVUYSYECKGDL-UHFFFAOYSA-N 349.503 1.263 50 1 EDGF O=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1 653710253 GXQRNLYJSKHTDZ-UHFFFAOYSA-N 331.180 1.963 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1ccccc1Br)NO 95809794 IUAHKRKBKYPKPD-OQLLNIDSSA-N 342.193 1.965 50 1 EDGF COC1=CC=C/C(=C\NNC(=O)c2cc3c(OC)cccc3[nH]2)C1=O 15973786 ONTUKPDOUHHTHC-ZHACJKMWSA-N 339.351 1.964 50 3 EDGF CCOc1cc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)ccc1O 95808962 SCGLTDBIOOJZFA-VCHYOVAHSA-N 343.339 1.674 50 1 EDGF CC(C)(NC(=O)CCl)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587009519 JKCFLDISFXKJJE-UHFFFAOYSA-N 329.809 1.557 50 1 EDGF CN(C)CCSSCCNC(=O)[C@@](C)(O)c1ccccc1 618009539 ZLSIQSHEYGYNKQ-HNNXBMFYSA-N 328.503 1.953 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2ccccc2NC=O)C(=O)OC1=O 142006936 NQXJQIFGSULSQJ-WQLSENKSSA-N 330.296 1.425 50 1 EDGF CC1=C(C#N)C(=O)NC(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O 136093001 QJZAKMJNXYZVRW-JYRVWZFOSA-N 334.335 1.354 50 1 EDGF Cc1cc(O)nc(NC(=O)NCCSSCCN(C)C)n1 618007763 OOARINUVAGADGU-UHFFFAOYSA-N 331.467 1.555 50 1 EDGF C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(C(=O)NN)cc2[nH]1 587274055 MOEPLITXKAGYHP-QMMMGPOBSA-N 329.320 1.075 50 1 EDGF O=C(N[C@H](CO)[C@@H](F)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 26572321 INBIJPPNCZWDIE-BDAKNGLRSA-N 325.123 1.886 50 1 EDGF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1Br 299814442 HIBAJFZGXFZFAE-IZMFDJJNSA-N 345.189 1.596 50 1 EDGF CC1(C)C[C@H](/N=C(/O)NP(=O)(N2CC2)N2CC2)C(C)(C)N1[O] 101969726 ZXHGQJXDFCILDM-JTQLQIEISA-N 330.349 1.206 50 1 EDGF O=S(=O)(NCB(O)O)c1cc2c(Cl)ccc(Cl)c2s1 170129362 ZRZPQNCNBISJFG-UHFFFAOYSA-N 340.018 1.498 50 1 EDGF C=C1C[C@@H]2O[C@@H]2[C@]2(CC[C@@H](C(C=O)=CC=CC(C)(C)O)[C@H]1CO)CO2 2356785457 AFMJCUHWZPUWDS-VKESLTNKSA-N 348.439 1.940 50 1 EDGF O=C(NCCc1ccccc1)N/N=C/c1ccc2no[n+]([O-])c2c1 66260085 PWKFAQAQJSWZDV-WOJGMQOQSA-N 325.328 1.337 50 1 EDGF CC1=C(C#N)C(=O)NC(=O)/C1=N\Nc1ccc(Cl)c(C(=O)O)c1 100543943 JOAWRDCOFOOKFI-ODLFYWEKSA-N 332.703 1.303 50 3 EDGF CC(=O)O[C@H]1[C@@H](C(=O)O)CCC[C@@H]1N(CCCl)CCCl 64479765 CXEUVJLVNKVQGG-SRVKXCTJSA-N 326.220 1.951 50 1 EDGF CCN1N=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](Cl)C1=O 587423371 XPIIIIRIDCDWEG-FUEDEBDSSA-N 334.759 1.637 50 1 EDGF CN1C(=O)C[C@H](c2ccc(NC(=O)N(CCCl)N=O)cc2)C1=O 6375638 DFTHABQFPUAXOF-LLVKDONJSA-N 338.751 1.913 50 1 EDGF COC(=O)CCCCC(=O)N/N=C/c1c(OC)cc(O)cc1OC 888075824 XZWPBFBQFWRAQR-LICLKQGHSA-N 338.360 1.593 50 1 EDGF C=C(C=O)[C@H]1C[C@H](OC(=O)/C=C/c2ccc(O)cc2)C(CO)=C1C=O 14583361 IOKUHHOVWITKLG-TUVQABDQSA-N 342.347 1.580 50 1 EDGF biogenic,in-vitro CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(NC=O)cc2)C(=O)OC1=O 169316784 ACOPTMRCBTWLHT-WQLSENKSSA-N 330.296 1.425 50 1 EDGF O=C(N/N=C/c1ccc(O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 5569281 NONIRKKGZICMOC-OVCLIPMQSA-N 330.256 1.973 50 1 EDGF Cn1c(CCl)nc2cc3c(=O)n(C)c(CCl)nc3cc2c1=O 27631359 GPYWHHIGSKRSNJ-UHFFFAOYSA-N 339.182 1.658 50 1 EDGF NNC(=O)c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1 587170873 GEHANYAYIUSOBT-UHFFFAOYSA-N 342.330 1.763 50 1 EDGF C[C@](O)(C=CBr)[C@@H]1C[C@@H](Br)[C@@](C)(O)CO1 2356453321 UXIOBFWKWPDFRW-KATARQTJSA-N 344.043 1.949 50 1 EDGF O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-n2cccn2)c1 1857569841 DCWFWGVVBKRGHL-UHFFFAOYSA-N 342.380 1.496 50 1 EDGF COc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)c(OC)c1 95808815 LARLKBDDRIKXQN-VCHYOVAHSA-N 343.339 1.587 50 1 EDGF C=C(C)O[C@@H]1C[C@](C)(O)[C@@]23C=C[C@@](C)(OO2)[C@@H]3[C@@H]2OC(=O)C(=C)[C@@H]12 2356383570 QSSBPHVNLIIVCK-BZDNYCRLSA-N 334.368 1.803 50 1 EDGF NS(=O)(=O)c1cccc2nc(CCCCBr)[nH]c12 586972553 WJOCMOYMVUXNKZ-UHFFFAOYSA-N 332.223 1.928 50 1 EDGF O=C(CCCc1ccccc1)OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21 43627727 PKDIIFPNTHJRLH-NOYHWAJDSA-N 344.363 1.656 50 1 EDGF O=C(N/N=C/c1cccc(O)c1O)N/N=C/c1cccc(O)c1O 1566433 YFXPZEDNDVXKBH-GDWCLCACSA-N 330.300 1.176 50 1 EDGF O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccccn1 1857640655 BWXWFLIPDDFCPP-UHFFFAOYSA-N 325.353 1.675 50 1 EDGF O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(B(O)O)cc1 653713030 NFDILXGODPQDEA-UHFFFAOYSA-N 331.180 1.963 50 1 EDGF C=C(C)C(=O)OC1=CC(C=O)=CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 2356688786 MFFGLCYYMGFWST-IKGGRYGDSA-N 344.363 1.924 50 1 EDGF Cc1cc(NC(=O)CCl)sc1-c1nnc2n1NC(=O)CS2 28826927 NSCYRWPACRPZKJ-UHFFFAOYSA-N 343.821 1.668 50 1 EDGF O=CC1=C/C(=C/NCCC[C@H]2CNCCO2)C(=O)c2ncccc21 101647660 JMUFTWJWVYVMJY-WVUXNXBLSA-N 327.384 1.102 50 1 EDGF CC1(C)CC(=O)C=C(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)C1 101868124 AMMZXZRVHHEUJJ-GRSHGNNSSA-N 344.371 1.908 50 1 EDGF N[C@H](Cc1cccc([C@H](Br)P(=O)(O)O)c1)C(=O)O 13650403 MDPQISFCUPYYOR-RKDXNWHRSA-N 338.094 1.212 50 1 EDGF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1Br 299814444 HIBAJFZGXFZFAE-PMMQCXHCSA-N 345.189 1.596 50 1 EDGF O=C(O)c1cccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)c1 95809715 JIUOKZOPHBMSSC-RQZCQDPDSA-N 327.296 1.268 50 1 EDGF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1 587010040 FCUHYUCISHQQCJ-SNVBAGLBSA-N 330.841 1.832 50 1 EDGF C=C(CO)C(=O)O[C@@H]1C=C(C=O)CCC=C(C)C[C@H]2OC(=O)C(=C)[C@@H]12 2356415836 YRUWRVGOCZWDBR-BRWVUGGUSA-N 346.379 1.800 50 1 EDGF COc1cc(CC(=O)N/N=C2\C(=O)Nc3ccccc32)ccc1O 72182598 JVJCOKFNRCGURO-UHFFFAOYSA-N 325.324 1.416 50 1 EDGF O=C1[C@H]2C[C@@H](Br)C3(OCCO3)[C@H]2[C@@H]2CCC[C@@H](O)[C@@H]12 221740011 PUTIJJUWCKOKKB-MCNAKINOSA-N 331.206 1.489 50 1 EDGF N#CC1=C(N)[C@@H]2Cc3ccc(OCN4CCCC4)cc3O[C@H]2C=C1N 101008318 PJAKORCWNQLTBE-KDOFPFPSSA-N 338.411 1.631 50 1 EDGF Cc1csc(NC(=O)[C@@H](Cc2ccco2)NC(=O)CCl)n1 35941726 VPAIKLAFTQFZMI-SNVBAGLBSA-N 327.793 1.949 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2[nH]nc(O)c2c1 618017860 RBTDCLIBZIDYHT-UHFFFAOYSA-N 340.474 1.941 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(OO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12 2356546663 PPRUPTSDFXQCQO-BVTMAQQCSA-N 340.372 1.301 50 1 EDGF CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN/C=C1\C=CC(=O)C=C1O)OC2=O 13122525 WQPSYWMYYXIYJJ-ZUQFGZKASA-N 332.356 1.194 50 3 EDGF Cc1nc(C(=O)NNC(=O)[C@@H](N)C(C)C)cc2c1[nH]c1ccccc12 73129582 SPBZQUIYBZISFK-HNNXBMFYSA-N 339.399 1.769 50 1 EDGF CC(C)(C(=O)N1CCOCC1)c1ccc(S(=O)(=O)/C=C/C#N)cc1 73310136 UJCWVDCUXDZJRU-QLKAYGNNSA-N 348.424 1.634 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2C(=O)O)c1 95808824 GIZFVFBDJVGUDU-RQZCQDPDSA-N 327.296 1.268 50 1 EDGF CS(=O)(=O)Nc1cccc(NCC(=O)N/N=C/c2ccncc2)c1 201289371 QMLXQQRVHZUGBW-VCHYOVAHSA-N 347.400 1.015 50 1 EDGF COc1cc2c(c(OC)c1OC)C(=O)[C@@H]1[C@H]2N1C(=O)NCCCl 1646050 BJKXYZSWAISYIK-QMZNTLOPSA-N 340.763 1.582 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](NC(=O)C(C)C)[C@@H](O)[C@H]12 2356422863 WBVFVTLURIXLLJ-NCOADZHNSA-N 347.411 1.451 50 1 EDGF COc1ccc([C@@H]2C(C#N)=C(N)O[C@]3(OC)CCN(C)C[C@@H]23)cc1 71295817 TVDVZPYMVFPWAG-LZLYRXPVSA-N 329.400 1.797 50 1 EDGF COC1=C/C(=C/NNC(=O)c2c(C)nc3cc(C)ccn23)C=CC1=O 16667668 UQDHZTTXBXIQDX-JLHYYAGUSA-N 338.367 1.739 50 3 EDGF N#C/C(C(=O)Nc1cnccn1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1 1857602124 XVPCTJUCLVPVIW-WQLSENKSSA-N 343.255 1.227 50 1 EDGF CCOC1=C/C(=C/NNC(=O)[C@H](OC)c2ccccc2)C=CC1=O 13124278 DMNPLXMLHQOXIO-GZKZCVOOSA-N 328.368 1.938 50 3 EDGF CN([C@@H]1NC(C#N)=CS1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 1772652190 ZCYLZFOHMVLJNQ-ABAIWWIYSA-N 327.417 1.453 50 1 EDGF O=CC=Cc1ccc2c(C=CCO)c(O)c(O)c(O)c2c(=O)c1O 2356418991 DGZLOXRFKKMNBH-UHFFFAOYSA-N 330.292 1.240 50 1 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccc(OC)cc2)CC1(C)C 84652343 WNAGBCPEIKRALG-QGZVFWFLSA-N 349.387 1.371 50 1 EDGF CN(C)CCSSCCCNC(=O)C1=NN[C@H]2CCCC[C@H]12 618017555 RZAQXPCKVNDKTE-STQMWFEESA-N 344.550 1.954 50 1 EDGF CN[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)B(O)O 195115840 WGBMEFQTWYHJLG-ROUUACIJSA-N 342.248 1.513 50 1 EDGF C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(Cl)cc1Cl 299844906 MQQSBDNUPYPDOG-JTQLQIEISA-N 349.030 1.689 50 1 EDGF COC(=O)C[C@@H]1OO[C@@](CCC[C@H]2O[C@@H]2C(C)=O)(OC)C[C@@H]1C 203525566 IQLOXAHEJWZPND-HMQJSBQHSA-N 330.377 1.776 50 1 EDGF O=C(CBr)NCCc1nc2cccc([N+](=O)[O-])c2[nH]1 586971195 OELHMURENCSINM-UHFFFAOYSA-N 327.138 1.525 50 1 EDGF CCNC1=C[C@H]2Oc3cc(O)c(O)cc3C[C@@H]2C(NCC)=C1C#N 101008409 ZHCPTESQTDJVMW-APPDUMDISA-N 327.384 1.912 50 1 EDGF CC1(C)[C@H](Br)[C@H](O)C[C@@]2(CO2)[C@@]12CCC(=O)[C@@H]1O[C@@H]12 1772656258 NPINTMJCJIMFCQ-PNQJMIKCSA-N 331.206 1.426 50 1 EDGF C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(C=O)C[C@H]2OC(=O)C(=C)[C@@H]12 2356753151 ZAUICCJAIJSEIZ-DZUCGIPZSA-N 348.395 1.880 50 1 EDGF C[C@H](Br)C(=O)Nc1cc(C(=O)NC(N)=O)ccc1Cl 40973322 XQCWBUIIBOUZCO-YFKPBYRVSA-N 348.584 1.870 50 1 EDGF CC(=O)O[C@H]1C[C@H]2[C@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@@H]4O[C@@]1(C)OO[C@]423 101952018 IAJRWQMERPCPBO-FHCOURPQSA-N 340.372 1.937 50 1 EDGF COc1ccc(SSC[C@H](NC(=O)C(=O)O)C(=O)O)cc1 84758413 WMKPVMDJYRIWQD-VIFPVBQESA-N 331.371 1.090 50 1 EDGF O=C(O)[C@H]1[C@@H]2C[C@@H]([C@@H](Br)[C@@H]2Br)[C@@H]1C(=O)O 142478536 HECPLCNVJSYLGU-ABNYENBBSA-N 341.983 1.565 50 1 EDGF O=C(/C=C/c1ccco1)NCC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1 33684458 GBSXMMBDXQPZFT-PRMMBMHASA-N 342.311 1.468 50 1 EDGF CC(=O)NNc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O 28951076 RWPKTEIFGULQQP-UHFFFAOYSA-N 349.199 1.803 50 1 EDGF CC(=O)O[C@@H]1[C@@H](C(=O)O)CCC[C@H]1N(CCCl)CCCl 64475258 CXEUVJLVNKVQGG-QJPTWQEYSA-N 326.220 1.951 50 1 EDGF C=C(C)C(=O)O[C@@H]1C[C@H](CO)CC/C=C(/C=O)C[C@H]2OC(=O)C(=C)[C@H]12 28637664 ZAUICCJAIJSEIZ-MCBKFPHBSA-N 348.395 1.880 50 1 EDGF C#CCOC[C@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1 49116242 MVTYKCOOBXZMAH-HNNXBMFYSA-N 331.397 1.192 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC=O)c2)C(=O)OC1=O 169316782 YXBAOIIOYFJKOR-WQLSENKSSA-N 330.296 1.425 50 1 EDGF CCCCNC(=O)N/N=C/c1ccc2c(c1)[n+](=O)c(C)c(C)n2O 29565458 XHFSEIUQLLPSTL-VCHYOVAHSA-O 332.384 1.843 50 1 EDGF C1C2CC3CC1CC(C2)C31OOC2(CCC(N=c3nn[nH][nH]3)CC2)O1 1857620490 DLHCOEMSRRHZLI-UHFFFAOYSA-N 347.419 1.803 50 1 EDGF C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(C=O)C[C@@H]2OC(=O)C(=C)[C@@H]21 2356753152 ZAUICCJAIJSEIZ-MXASKKJJSA-N 348.395 1.880 50 1 EDGF COc1cc(/C=N/NC(=O)c2ccccn2)c([N+](=O)[O-])cc1OC 7893023 YUVGXDACWNTDTD-RQZCQDPDSA-N 330.300 1.771 50 1 EDGF CN(C)c1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1 95808772 NHTCWEWRYPGCNL-WOJGMQOQSA-N 326.356 1.636 50 1 EDGF CS(=O)(=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1 586905969 GYWVSNLUPGTJMN-UHFFFAOYSA-N 342.332 1.944 50 1 EDGF CN(C)CCSSCCCNC(=O)C1=NN[C@H]2CCCC[C@@H]12 618017520 RZAQXPCKVNDKTE-OLZOCXBDSA-N 344.550 1.954 50 1 EDGF CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccncc1 4075242 OWSWUKCWKBBHJN-HNNXBMFYSA-N 328.397 1.585 50 1 EDGF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCCC[C@@H]3Cl)N2C(=O)[C@@H]2CCCN12 963214800 MJLXDHQDLLEPKV-NEULZYRMSA-N 348.834 1.544 50 1 EDGF CC(C)C[C@@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)B(O)O 195773107 YTOBIBVCJFPUEV-IAGOWNOFSA-N 328.221 1.253 50 1 EDGF O=[N+]([O-])c1nccn1C[C@@H](O)CN[C@@H]1CCC[C@H]1Br 26501960 OOXKRTAFTCIZHO-IVZWLZJFSA-N 333.186 1.058 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1 95808732 FWHZYGUFDDMRFU-CXUHLZMHSA-N 328.284 1.478 50 1 EDGF C=C(C)C(=O)O[C@@H]1[C@@H](O)C(C=O)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@H]12 253908047 WYJKUKUVUUALQO-QZWWFDLISA-N 346.379 1.798 50 1 EDGF COBN1CC[C@H](Cl)[C@@H]1COCc1ccc(C(=O)OC)s1 2356705133 WSWUAZWVLVOSOZ-QWRGUYRKSA-N 331.630 1.646 50 1 EDGF COc1ccc(C(=O)CNC(=O)CCSSCCN)cc1 618007859 RTWHSRNXVPESCT-UHFFFAOYSA-N 328.459 1.724 50 1 EDGF O=C(N/N=C/c1cccnc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O 1857745344 PZMJIZFHEBFGPV-GIJQJNRQSA-N 338.279 1.860 50 1 EDGF NC(=S)NNC(=O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1 73224660 RWMPSNURTGYLPE-UHFFFAOYSA-N 344.352 1.304 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](OC(=O)C(C)C)[C@@H]12 238780593 JYFDFSIQZOGREB-CNZYAOQISA-N 348.395 1.880 50 1 EDGF biogenic CC1=CC(=O)C=C(O)/C1=C/NNC(=O)c1ccc2c(c1)OCCO2 100584033 DQFLMNBIDJZGRG-UKTHLTGXSA-N 328.324 1.547 50 3 EDGF O=C(CCCCC(=O)N/N=C/c1coc2ccccc2c1=O)NO 95808761 OAFZYLQLURZETB-RQZCQDPDSA-N 331.328 1.309 50 1 EDGF Cc1cnc(NC(=O)[C@H](Cc2ccco2)NC(=O)CCl)s1 98083820 ZAQNFQHOEDVOIQ-JTQLQIEISA-N 327.793 1.949 50 1 EDGF O=C(NNc1cn[nH]c(=O)n1)c1cccc2nc3ccccc3nc12 5801230 WYMXHYOBALYAGK-UHFFFAOYSA-N 333.311 1.018 50 1 EDGF CCOC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@@H]1c1ccccc1 84652018 VMTDRXAMAMRLQF-GFCCVEGCSA-N 338.304 1.616 50 1 EDGF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CC(=O)OC1=O 587890762 CEPDOMUCAFHGQR-UHFFFAOYSA-N 338.146 1.665 50 1 EDGF CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@@H]2CC(=O)S[S@@]2=O)O1 35034086 FHSRWNYYJGRNNB-KBUSKUMLSA-N 336.431 1.354 50 1 EDGF O=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1O 18056945 YAMSDDVNMHFDCN-CCHVVGMOSA-N 330.384 1.485 50 1 EDGF C[C@@]1(C(=O)O)[C@@H](C(=O)NNC(=O)Cc2ccccc2)[C@@H]2C=C[C@H]1C2 13152846 PABRTHCETSBUHF-OSDKZWGASA-N 328.368 1.290 50 1 EDGF C=C(C=O)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)[C@H](O)[C@H]1C(C)(C)[C@H]3CC(=O)[C@@]12CO3 2356563262 VAXMIGRMYUFPSH-ZSIFKFPDSA-N 346.423 1.718 50 1 EDGF C=C(C)C(=O)OC1=CC(C=O)=CCCC(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12 2356688789 MFFGLCYYMGFWST-YESZJQIVSA-N 344.363 1.924 50 1 EDGF O=P(O)(O)[C@@H](Cl)c1cccc([C@H](Cl)P(=O)(O)O)n1 27563640 XYQUNIGGUHMORL-RNFRBKRXSA-N 336.004 1.912 50 1 EDGF CC1(C)[C@H](Br)[C@H](O)C[C@]2(CO2)[C@]12CCC(=O)[C@@H]1O[C@H]12 2356796893 NPINTMJCJIMFCQ-AWLJRIHNSA-N 331.206 1.426 50 1 EDGF Cc1cc(=O)[nH]c(NN2[C@@H](c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2Cl)n1 17218992 HEBFSZRHHAHSIC-AAEUAGOBSA-N 349.734 1.504 50 1 EDGF CS(=O)(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 43543982 KANDGTGTRBUORZ-UHFFFAOYSA-N 343.445 1.869 50 1 EDGF O=C(CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O)NO 62233506 KJYNQOYUWKHQSC-CXUHLZMHSA-N 339.348 1.100 50 1 EDGF O=C(N[C@H](C(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 2356824358 SEZBVTIQDOOPGL-YUMQZZPRSA-N 337.115 1.001 50 1 EDGF CC(C)(NC(=O)CCl)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587009767 RLZKCQVASPMOOG-UHFFFAOYSA-N 341.711 1.969 50 1 EDGF C=C(C=O)[C@@H]1C=C2C(=O)[C@H](O)[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C=O)[C@H]2CC1 238772736 UVWPICUGQSIBQO-KTCJNYKFSA-N 346.423 1.620 50 1 EDGF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B(O)O 221593773 JCPTUEQWBLSUEB-UHFFFAOYSA-N 347.542 1.854 50 1 EDGF COC(=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1 586970641 DDTDRRQGHMMTBL-UHFFFAOYSA-N 340.177 1.403 50 1 EDGF N[C@H](Cc1cccc([C@@H](Br)P(=O)(O)O)c1)C(=O)O 13650401 MDPQISFCUPYYOR-BDAKNGLRSA-N 338.094 1.212 50 1 EDGF C[C@H](Cl)C(=O)NC[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963019830 FOOGNODKRIXLCV-RVPKQNPDSA-N 335.835 1.699 50 1 EDGF COc1ccc2c(c1)O[C@@H]1C=C(N)C(C#N)=C(N)[C@@H]1[C@@H]2C(C#N)C#N 101008310 OOSIWLZLZMAYEF-ZACQAIPSSA-N 333.351 1.412 50 1 EDGF C=C(C)C(=O)O[C@@H]1[C@H](O)C(C=O)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]12 2356466927 WYJKUKUVUUALQO-VQHPVUNQSA-N 346.379 1.798 50 1 EDGF CS(=O)(=O)Oc1cccc2c1C(=O)C=C(NCCCl)C2=O 29392835 LNYKBCKRFJNVNP-UHFFFAOYSA-N 329.761 1.116 50 1 EDGF O=C(N[C@@H](CO)[C@H](F)c1ccccc1[N+](=O)[O-])C(Cl)Cl 26572622 MNTQDPIBNUTSCZ-IONNQARKSA-N 325.123 1.886 50 1 EDGF COc1ccc(O)c(/C=N/NC(=O)c2cccc(C(=O)NO)c2)c1 95808807 QAUQCNXFQFPCTC-RQZCQDPDSA-N 329.312 1.284 50 1 EDGF O=C(N/N=C/c1ccc(O)cc1O)c1c[nH]c2c(F)cccc2c1=O 653890265 IQBDOSSGMOFZJC-IFRROFPPSA-N 341.298 1.842 50 1 EDGF COC(=O)[C@@H](Cl)[C@@]1(C(F)F)NCCc2c(C(=O)O)cccc21 963125276 SPHJCEFPDNZDBW-YGRLFVJLSA-N 333.718 1.771 50 1 EDGF Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[C@@H]3CC[C@@H]2[C@@H]3Cl)cc1 169356373 SVYVWQVKXFYNOJ-KZLYSWQESA-N 326.805 1.846 50 1 EDGF COc1ccccc1/C=C/C=N\NC(=O)CC[C@H]1C(=O)NN=C1C 100507356 VUPTWJALUJWCMF-ZBPPKFGFSA-N 328.372 1.713 50 1 EDGF Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cncn3C)sc2n1 71316858 NWSRPBYXTCUAMC-NGYBGAFCSA-N 328.401 1.993 50 1 EDGF CC(C)(CCl)[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204217 LOIZDEWDZZLSGY-GVXVVHGQSA-N 336.823 1.474 50 1 EDGF C=C(C)C(=O)O[C@H]1C(C=O)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1O 253640160 WJBPCLXXPBZSBC-QZWWFDLISA-N 346.379 1.798 50 1 EDGF CCC[C@H]1C2=C(C(=O)OC2=O)[C@@H]2[C@@H](CC)CC3=C(C(=O)OC3=O)[C@H]12 105264929 ISPXPOYARSGEDK-SCVMZPAESA-N 330.336 1.839 50 1 EDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@@H]1OO 2356490564 NMYDRLBZKBXJLV-GVRJEKJASA-N 338.356 1.531 50 1 EDGF CC1(C)[C@H](Br)[C@H](O)C[C@]2(CO2)[C@]12CCC(=O)[C@@H]1O[C@@H]12 2356796896 NPINTMJCJIMFCQ-RYDVVQTCSA-N 331.206 1.426 50 1 EDGF NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1F 40404591 MHRXBUANTJMUAD-UHFFFAOYSA-N 348.359 1.225 50 1 EDGF Cc1[nH]nc2ncc(C(=O)NCCSSCCN(C)C)cc12 618016698 AITHGPMJFMJGQZ-UHFFFAOYSA-N 339.490 1.939 50 1 EDGF COC(=O)[C@@]1([C@H](C)Br)NCCc2c1c(C(C)C)nn2C 962912849 AWJXTHQBFPVTFD-XPTSAGLGSA-N 344.253 1.841 50 1 EDGF C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H]1O 2356466926 WYJKUKUVUUALQO-TWMKSMIVSA-N 346.379 1.798 50 1 EDGF C[C@H]1CC[C@@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 195336486 VUYCBBLTUMBYGN-FSKKQRNKSA-N 326.345 1.850 50 1 EDGF CC12CC3(C)CC(C)(C1)CC(NCC(=O)N1CCC[C@@H]1B(O)O)(C2)C3 170068382 NMGHEGWLIMQXHB-ZBKGVPMPSA-N 348.296 1.718 50 1 EDGF in-vivo C=C(C)C(=O)O[C@@H]1[C@@H](O)/C(C=O)=C\CC/C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 13585310 WYJKUKUVUUALQO-VRPNJRMNSA-N 346.379 1.798 50 1 EDGF O=C(N/N=C/c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1 45284533 XAMMQNDTMUOGKS-CPNJWEJPSA-N 325.368 1.993 50 1 EDGF COc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@@H](C)Br 40974181 LEIMEOYSCNVTIO-ZCFIWIBFSA-N 344.165 1.226 50 1 EDGF CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1 653687437 HHDICTUTXIOTBC-WOJGMQOQSA-N 326.356 1.636 50 1 EDGF Cc1ccc(S(=O)(=O)NN=C2C(=O)[C@H]3CC[C@H]2[C@H]3Cl)cc1 254047913 SVYVWQVKXFYNOJ-SDDRHHMPSA-N 326.805 1.846 50 3 EDGF COC(=O)[C@@]1([C@@H](C)Br)NCCc2c1c(C(C)C)nn2C 962912847 AWJXTHQBFPVTFD-OTYXRUKQSA-N 344.253 1.841 50 1 EDGF CN1C(=O)[C@@]2(O)NC(=O)[C@@]1(C)SS[C@H]2c1c[nH]c2ccccc12 2356721596 JXDYINKSODYJMC-NILFDRSVSA-N 349.437 1.597 50 1 EDGF NNC(=O)c1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1 587043227 JJBCVGLZHLFRCN-UHFFFAOYSA-N 339.380 1.878 50 1 EDGF O=C(CBr)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 299829120 YWFMOTQXYOPTMV-UHFFFAOYSA-N 338.205 1.888 50 1 EDGF COc1cc(/C=C/C(=O)NNC(=O)c2ccc(O)cc2)ccc1O 299830203 NSXNXOCJHGWXNQ-YCRREMRBSA-N 328.324 1.581 50 1 EDGF Cc1ccc(C(=O)NNC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1 4966158 ADRRQBXHLSABPX-HNNXBMFYSA-N 339.399 1.463 50 3 EDGF Cc1c(C(=O)N/N=C/c2ccc(Br)cc2)no[n+]1[O-] 73294772 JYZAYBXELKDKHS-AWNIVKPZSA-N 325.122 1.143 50 1 EDGF N#Cc1c(NC(=O)CCCCl)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 299829040 YSQQJKPWKZZBJW-UHFFFAOYSA-N 341.154 1.589 50 1 EDGF COC(=O)c1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1OC 587009757 QVNFAFKBPWNAQX-UHFFFAOYSA-N 339.779 1.948 50 1 EDGF C[C@](O)(CBr)C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 13581041 GUKTWOHFZVVJON-JTQLQIEISA-N 348.109 1.587 50 1 EDGF NC(=O)N/N=C/c1c2ccccc2c(/C=N/NC(N)=O)c2ccccc12 27558894 QFGWDSCGQQKUDE-VGENTYGXSA-N 348.366 1.997 50 1 EDGF C[C@H](Br)C(=O)Nc1cc(C(=O)NC(N)=O)ccc1F 40829465 XERDPLSZOJBRFL-YFKPBYRVSA-N 332.129 1.356 50 1 EDGF CCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 96928459 PFQNVDOPXYCICZ-LICLKQGHSA-N 326.312 1.624 50 1 EDGF COC(=O)C[C@@H]1OO[C@](CCC[C@@H]2O[C@H]2C(C)=O)(OC)C[C@H]1C 2356406858 IQLOXAHEJWZPND-QTZPLXLNSA-N 330.377 1.776 50 1 EDGF C[C@@H](CS(C)(=O)=O)O[P@](N)(=O)N(CCCl)CCCl 27214176 KFIQFUNFDRGEGL-QPFGOUBPSA-N 341.197 1.283 50 1 EDGF Cc1c(NC(=O)[C@@H](C)Br)cccc1C(=O)NC(N)=O 40430770 KVQYYLMPDFQGMP-SSDOTTSWSA-N 328.166 1.525 50 1 EDGF C=C(C=O)[C@H]1C[C@@H](OC(=O)C=Cc2ccc(O)cc2)C(CO)=C1C=O 2356511426 IOKUHHOVWITKLG-CRAIPNDOSA-N 342.347 1.580 50 1 EDGF CCCOc1cc(B(O)O)cc([C@H]2NCCc3ccc(F)c(C)c32)c1 962142813 GBTQSRHEDPLNNE-LJQANCHMSA-N 343.207 1.838 50 1 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccc(CC)cc2)CC1(C)C 84707790 OVGJXRXIGPMYFT-GOSISDBHSA-N 347.415 1.925 50 1 EDGF COc1ccc(Cl)cc1C#Cc1c(C)nn(CCC(=O)NN)c1C 587902239 ASXDEEDHQXQYQG-UHFFFAOYSA-N 346.818 1.942 50 1 EDGF COc1ccc(O)c(/C=N\NC(=O)CCn2nnc3ccccc32)c1 39775582 WDYSVVYLZDOACC-WQRHYEAKSA-N 339.355 1.686 50 1 EDGF C=C(C)C(=O)O[C@H]1C/C(C=O)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]12 238782172 MPDLVXQTORTGFB-ZPKYMLBYSA-N 346.379 1.800 50 1 EDGF O=C1Nc2ccccc2/C1=N/NC(=O)c1cc2ccccc2oc1=O 5777179 QARLIHLDLODZQY-UHFFFAOYSA-N 333.303 1.879 50 1 EDGF Nc1nccnc1C(=O)NNC(=O)c1ccccc1C(F)(F)F 1857755306 IVNOEXFMWSHPGP-UHFFFAOYSA-N 325.250 1.152 50 1 EDGF N#Cc1cc2nc(CCNC(=O)CBr)[nH]c2cc1C#N 586971078 LTLZDIBBCQKTGF-UHFFFAOYSA-N 332.161 1.360 50 1 EDGF CN(C)CCSSCCCNC(=O)C1=NN[C@@H]2CCCC[C@@H]12 618017517 RZAQXPCKVNDKTE-CHWSQXEVSA-N 344.550 1.954 50 1 EDGF COc1ccccc1/C=C/C=N\NC(=O)CC[C@@H]1C(=O)NN=C1C 100507364 VUPTWJALUJWCMF-XWRKCUHMSA-N 328.372 1.713 50 1 EDGF COC(=O)C(=O)[C@@H](Cl)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587374336 WUQKYTSGSXXEHD-UKRRQHHQSA-N 325.748 1.651 50 1 EDGF COc1ccc(/C=N\NC(=O)c2cccnc2)c(C(=O)O)c1OC 13113586 KBKPHVNXOVQNEB-NVMNQCDNSA-N 329.312 1.561 50 1 EDGF O=C(O)C(=O)N[C@@H](CSSc1nc2ccccc2o1)C(=O)O 84758065 QZIUNQIJMLDSTJ-ZETCQYMHSA-N 342.354 1.222 50 1 EDGF CCn1cc(-c2nc(NC(=O)CCl)n[nH]2)c(=O)c2ccc(C)nc21 1857611728 VVFSVWQMYXQFHB-UHFFFAOYSA-N 346.778 1.687 50 1 EDGF COC(=O)c1ccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 169336569 GHNLCWGYUJZNAY-ACCUITESSA-N 347.279 1.139 50 1 EDGF CCCC(=O)O[C@@H]1C2=C(C=O)[C@]34C[C@]3(CC2=CC1(C)C)C(=O)O[C@H]4O 2356705660 YUHHFGZKLBFAJS-OPNNQBFTSA-N 346.379 1.815 50 1 EDGF COc1cc(O)c2c(=O)oc(C[C@H](O)[C@H](Cl)[C@H](C)O)cc2c1 2356800102 PRKBXQUVGDYJDD-ATMGAIRJSA-N 328.748 1.399 50 1 EDGF CN1CCN(c2c(F)c(F)c(/C=C(\C#N)C(N)=O)c(F)c2F)CC1 82155659 RFUKGNHIRVQNMX-SOFGYWHQSA-N 342.296 1.387 50 1 EDGF Cn1nnnc1SCC(=O)N/N=C/c1ccc(C(F)(F)F)cc1 95564161 OBGXPQRTRXSBSJ-OMCISZLKSA-N 344.322 1.471 50 1 EDGF C=C(C)C(=O)O[C@H]1C/C(C=O)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 523041576 MPDLVXQTORTGFB-DNUXXQPYSA-N 346.379 1.800 50 1 EDGF biogenic CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1 587042163 IYHMGKTZVRLLJM-LBPRGKRZSA-N 347.444 1.787 50 1 EDGF C/C(NNC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C)=C1/C=CC=CC1=O 104005785 JTIKCGADKANRTE-OQZOHAQUSA-N 345.359 1.559 50 3 EDGF Cc1ccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)cc1 40918426 ASTGOBQPJUODSJ-UHFFFAOYSA-N 344.396 1.394 50 1 EDGF CCNC1=C[C@H]2Oc3cc(O)c(O)cc3C[C@H]2C(NCC)=C1C#N 101008406 ZHCPTESQTDJVMW-PIGZYNQJSA-N 327.384 1.912 50 1 EDGF Cc1c(/C=N/NC(=O)c2ccncc2)[n+](=O)c2cc(F)ccc2n1O 71332475 SHJOJRNOMWWNQB-DJKKODMXSA-O 342.310 1.400 50 1 EDGF CN1CCc2cn(C)nc2[C@@]1(CCl)c1ccc2c(c1)oc(=O)n2C 963954187 HLTXYMMFYSWJKI-QGZVFWFLSA-N 346.818 1.835 50 1 EDGF CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO 170069656 CYEAJMJUHMELTK-NQBHXWOUSA-N 342.468 1.207 50 1 EDGF CCOC(=O)[C@@]1(/C(C#N)=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587387805 SNJPNWNTGZGASG-KSEUIEODSA-N 343.383 1.813 50 1 EDGF O=CC1=C/C(=C/NCCC[C@@H]2CNCCO2)C(=O)c2ncccc21 101647656 JMUFTWJWVYVMJY-VSKPTYQZSA-N 327.384 1.102 50 1 EDGF CN(C)CCSSCCNC(=O)[C@@H](O)Cc1ccccc1 618009091 RQJYWOLMOLXXRE-AWEZNQCLSA-N 328.503 1.649 50 1 EDGF Cn1nnnc1SCC(=O)N/N=C/c1ccc(Cl)cc1Cl 95558577 FRMQXEVHSMNOEB-LHHJGKSTSA-N 345.215 1.759 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(N(C)C)cc2)C(=O)OC1=O 169316778 DOCRKLRUTLOSOB-LCYFTJDESA-N 330.340 1.923 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1ccc(C(=O)O)n1 1857579904 LEFBESCNBIQDIW-FPYGCLRLSA-N 344.239 1.148 50 1 EDGF N#CC1=CC=CC(=NC2=C(Nc3ccccc3)N[S@](=O)N2)C1=O 2356754627 HKBKBSFXWSJVNE-QHCPKHFHSA-N 325.353 1.026 50 1 EDGF NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(F)c1 40917210 GNJGQRSFMGSXGK-UHFFFAOYSA-N 348.359 1.225 50 1 EDGF CC(C)(C)OC(=O)NNC(=O)c1ccc(N2C(=O)C=CC2=O)cc1 299858723 GSLGEQOAKOMVIH-UHFFFAOYSA-N 331.328 1.286 50 1 EDGF O=C(NCCc1ccccc1)N/N=C/c1ccc2c(c1)no[n+]2[O-] 103283227 DLXFCRAOMSYZIZ-WOJGMQOQSA-N 325.328 1.337 50 1 EDGF C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@H]1C[C@@H](O)[C@]2(C)O 44182165 DMDOMJXCFXRIQQ-BTAUDXDXSA-N 342.413 1.071 50 1 EDGF COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3 13648771 ZMCMSGKSLGXFGS-ATZDWAIDSA-N 326.396 1.874 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1ccc(Br)o1)NO 95808366 PCQGFXWSQNADSH-NTUHNPAUSA-N 332.154 1.558 50 1 EDGF CCOc1ccc(/C=C/[C@](N)(S)NNC(=O)c2ccncc2)cc1 96910753 RHADJXTUZFCBCB-PYUISTEWSA-N 344.440 1.970 50 1 EDGF N[C@@H](N=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1 586971333 QEMCDCSISJJBHW-LBPRGKRZSA-N 340.181 1.340 50 1 EDGF COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@]4(O)[C@@H](C2)N(C)CC[C@@]314 169336186 UBLXRAOSPHVJCU-LTDCPUDJSA-N 327.380 1.214 50 1 EDGF C=CCN1N=C[C@]2(NCCc3c2c(C(C)C)nn3C)[C@H](Cl)C1=O 962914250 SFVNRPKXHDHYSX-GDBMZVCRSA-N 335.839 1.506 50 1 EDGF C=CCN1N=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](Cl)C1=O 587423720 YTVGIPBCSYHNHZ-RGYTYGDFSA-N 346.770 1.803 50 1 EDGF COc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])cn2C)cc1 299837681 KISWBHXMLPNKTP-UHFFFAOYSA-N 349.372 1.573 50 1 EDGF O=C(O)[C@H](CSS[C@@H]1C=CC=CN1O)N[C@H]1CCCCN1O 2356840192 MOLLPMDOFMZMCC-QJPTWQEYSA-N 347.462 1.713 50 1 EDGF NNC(=O)c1c(NNC2=C(O)N=NC2=O)sc2c1CCCCC2 1857761470 NLFAKLHVQZSBQZ-UHFFFAOYSA-N 336.377 1.257 50 1 EDGF CN(/N=N/c1ccc(C#N)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 95556741 PNSDPCKJRVORGU-SHYALIGYSA-N 333.304 1.516 50 1 EDGF O=C/C=C\c1ccc2c(/C=C/CO)c(O)c(O)c(O)c2c(=O)c1O 169413118 DGZLOXRFKKMNBH-HSFFGMMNSA-N 330.292 1.240 50 1 EDGF C=CCN1N=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](Cl)C1=O 587380401 DQPDZSXNCZHBIC-ZBFHGGJFSA-N 333.775 1.903 50 1 EDGF CCOC(=O)[C@]1(C(F)(F)F)N=C2C=C(C)C=CN2C(N)=C1C#N 82053230 VZHGHVHEKTWWDG-CYBMUJFWSA-N 326.278 1.732 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](NC(=O)C(C)C)[C@@H](O)[C@H]12 103576649 WBVFVTLURIXLLJ-GSMJJYENSA-N 347.411 1.451 50 1 EDGF biogenic,in-vitro CC=C(C=O)CO[C@@H]1CCN2C[C@H]3C[C@@H](CN4C=CC(=O)C[C@@H]34)[C@H]2C1 2356474157 FRCJDNPHAUAUCD-LWASTNQWSA-N 344.455 1.788 50 1 EDGF Cc1nnsc1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 73159376 NPHJPVMIUIJSGB-UHFFFAOYSA-N 338.374 1.386 50 1 EDGF NNC(=O)c1ccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2c1 586925432 ZOTNLXQEFZQYRD-HJWRWDBZSA-N 342.380 1.611 50 1 EDGF CN(C)CCSSCCNC(=O)COc1ccc(C#N)cc1 618009416 XODLXMJXDDVFBL-UHFFFAOYSA-N 339.486 1.996 50 1 EDGF CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1Br 17187642 HIBAJFZGXFZFAE-SNIKSBKOSA-N 345.189 1.596 50 1 EDGF CCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 1857551035 NAIVVGUHXJFOJS-UHFFFAOYSA-N 325.277 1.655 50 1 EDGF NC(=O)NC(=O)c1cc(NC(=O)CBr)ccc1Cl 40845153 QXCKXEJALUKBII-UHFFFAOYSA-N 334.557 1.482 50 1 EDGF CCOC(=O)[C@@]1(/C(C#N)=C\N(C)C)NCCc2nc3ccccn3c21 962982752 JZQQOMFPFGCZNI-SQVRQVGWSA-N 339.399 1.207 50 1 EDGF C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(C=O)C[C@H]2OC(=O)C(=C)[C@H]12 253680377 ZAUICCJAIJSEIZ-MWQQHZPXSA-N 348.395 1.880 50 1 EDGF C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@H]1C[C@@H](O)[C@@]2(C)O 44182162 DMDOMJXCFXRIQQ-JPIRQXTESA-N 342.413 1.071 50 1 EDGF COc1cccc(/C=N/NC(=O)CN2C(=O)c3ccccc3C2=O)c1 96930172 IFVRGWBMRKCZNO-VXLYETTFSA-N 337.335 1.442 50 1 EDGF C=C(C)C(=O)O[C@@H]1[C@@H](O)/C(C=O)=C/CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 169359893 WYJKUKUVUUALQO-PHVUJKINSA-N 346.379 1.798 50 1 EDGF Cc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cc(C)on2)cc1 4169238 AQJDTHABKCMMFF-UHFFFAOYSA-N 330.344 1.471 50 3 EDGF O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccco1 103224691 GRUQJKYLSFGNTF-LZYBPNLTSA-N 329.341 1.967 50 1 EDGF Cc1ccccc1-n1c(C)nc2c(OCC(=O)NN)cccc2c1=O 73239826 XVFPPZNQIGXCJQ-UHFFFAOYSA-N 338.367 1.371 50 1 EDGF Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 96927482 CNHWAWUCKQUSTP-GIDUJCDVSA-N 332.276 1.158 50 1 EDGF COc1ccc2[nH]c(C(=O)NN/C=C3\C=CC(=O)C=C3O)cc2c1 15952060 DACKVPCUZACQTN-MDZDMXLPSA-N 325.324 1.876 50 3 EDGF CN(C)CCSSCCNC(=O)c1ccn2ncnc2c1 618017519 MBFJNSPVNLDZKJ-UHFFFAOYSA-N 325.463 1.402 50 1 EDGF O=C1COc2cc3[nH]c(-c4ccc5c(c4)C(=O)OC5=O)nc3cc2N1 586906655 OWOANVNVERYEAI-UHFFFAOYSA-N 335.275 1.871 50 1 EDGF CCOc1cccc(C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1 5549463 PELCXBGISVDAOO-JLUCKKNBSA-N 344.367 1.369 50 1 EDGF CNC(=S)NNC(=O)Cn1c(-c2ccccc2)nc2ccccc21 29123891 QRQJQPXCXFRLBS-UHFFFAOYSA-N 339.424 1.828 50 1 EDGF CC(C)CCN1CCC([C@@](N)(CCCCB(O)O)C(=O)O)CC1 170188863 CONKIKWEMAPHSS-INIZCTEOSA-N 328.262 1.170 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2cccs2)CC1(C)C 84706685 IHQVYYUKFKVKDH-AWEZNQCLSA-N 325.390 1.424 50 1 EDGF ClC[C@@H]1[C@@H]2CO[C@@H]3[C@H]2O[C@H]1[C@@H]3n1cnc2c(Cl)ncnc21 253806846 PZINYYKWHIJVBI-VEDJNLDQSA-N 327.171 1.672 50 1 EDGF N[C@H](N=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1 586971332 QEMCDCSISJJBHW-GFCCVEGCSA-N 340.181 1.340 50 1 EDGF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)B(O)O 195131657 YTOBIBVCJFPUEV-IRXDYDNUSA-N 328.221 1.253 50 1 EDGF CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1F 26403106 SREGGMGSVWWZIU-UHFFFAOYSA-N 339.772 1.545 50 1 EDGF COC1=C/C(=C/NNC(=O)[C@@H]2COc3ccccc3O2)C=CC1=O 15952876 HBSXBYZGQVJPED-SOGBHIHOSA-N 328.324 1.000 50 3 EDGF COC(=O)c1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1 95808589 ARZONWQGRDBZHE-VCHYOVAHSA-N 341.323 1.356 50 1 EDGF COc1ccc([C@H]2Nc3ccccc3C(=O)N2CC(=O)NN)cc1 473135019 KRZHXLUCOXEZIG-INIZCTEOSA-N 326.356 1.252 50 1 EDGF CC(=O)Nc1ccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1 169316791 XCEYOTQULIJSKF-JYRVWZFOSA-N 344.323 1.815 50 1 EDGF O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@@H](CS)Cc1ccccc1 1857552566 PRRLVNGPQFZIHL-SJORKVTESA-N 343.257 1.515 50 1 EDGF CCOc1cccc(C(=O)NNC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 102605708 PELCXBGISVDAOO-FKGLVLAHSA-N 344.367 1.369 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@@H](OO)C(=C)C[C@H](O)[C@H]12 2356490566 NMYDRLBZKBXJLV-RBZJEDDUSA-N 338.356 1.531 50 1 EDGF Cc1ccc2c(c1)[n+](=O)c(/C=N/NC(=O)c1ccncc1)c(C)n2O 71340258 TUKZXFQCJHPBAS-VXLYETTFSA-O 338.347 1.569 50 1 EDGF N#CSCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72174735 OTPJWPUTCDLWGQ-CQSZACIVSA-N 345.380 1.647 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21 2356433854 WUHOVZVCQSCCNU-QZWWFDLISA-N 346.379 1.798 50 1 EDGF NC(=O)NC(=O)c1ccc(Cl)c(NC(=O)CBr)c1 40975252 DEQFJAGZHRKKLS-UHFFFAOYSA-N 334.557 1.482 50 1 EDGF Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[C@H]3CC[C@@H]2[C@@H]3Cl)cc1 169356374 SVYVWQVKXFYNOJ-FJSZGQBHSA-N 326.805 1.846 50 1 EDGF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2ccnc(CCl)n2)c1O 587941626 WTHXANYDVKGPHM-ZETCQYMHSA-N 341.707 1.060 50 1 EDGF O=C(N/N=C\c1ccco1)c1ccc(C(=O)N/N=C/c2ccco2)o1 13111582 VLIVNEKBOTWJJM-BUOZRGFLSA-N 340.295 1.993 50 1 EDGF Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[C@@H]3CC[C@@H]2[C@@H]3Cl)cc1 169356372 SVYVWQVKXFYNOJ-DVWBIKOHSA-N 326.805 1.846 50 1 EDGF CCCC[C@@]1(c2ccc(F)c(B(O)O)c2)NCCc2c(C)ccnc21 963064575 ASJYCUOQJQRCBP-IBGZPJMESA-N 342.223 1.788 50 1 EDGF O=C(CBr)NCCc1nc2ccc([N+](=O)[O-])cc2[nH]1 586970759 GASIBPFSQVTZGV-UHFFFAOYSA-N 327.138 1.525 50 1 EDGF CC[C@H](C(=O)NN)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909383 QFNKMSGCPPLCDS-CQSZACIVSA-N 332.791 1.886 50 1 EDGF Cc1c(NC(=O)[C@H](C)Br)cccc1C(=O)NC(N)=O 40430772 KVQYYLMPDFQGMP-ZETCQYMHSA-N 328.166 1.525 50 1 EDGF Cc1nnc(NC(=O)NCCSSCCN(C)C)nc1C 618007718 MZYVHMDFWCGODQ-UHFFFAOYSA-N 330.483 1.553 50 1 EDGF N#CC1=C(N)[C@H]2Cc3ccc(OCN4CCCC4)cc3O[C@H]2C=C1N 101008322 PJAKORCWNQLTBE-KSSFIOAISA-N 338.411 1.631 50 1 EDGF O=C1[C@H]2C[C@H](Br)C3(OCCO3)[C@H]2[C@H]2CCC[C@@H](O)[C@@H]12 221739836 PUTIJJUWCKOKKB-HGWFIAQESA-N 331.206 1.489 50 1 EDGF C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 238736488 NEHYZUBBHLFTHU-ORQFMDKSSA-N 342.347 1.617 50 1 EDGF Cc1n[n+]2c([nH]c1=O)SC[C@H](Br)[C@H]2c1ccccc1 202954 AJOLGRDCRXBRLS-WDEREUQCSA-O 339.238 1.824 50 1 EDGF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)B(O)O 195299742 BKLCQPRQIMRVPE-IRXDYDNUSA-N 328.221 1.253 50 1 EDGF O=C(O)c1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1 95808823 HEUMSCXVJPJHSG-RQZCQDPDSA-N 327.296 1.268 50 1 EDGF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(C(=O)NN)cc2[nH]1 587042156 IYHMGKTZVRLLJM-GFCCVEGCSA-N 347.444 1.787 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC(=N)N)c2)C(=O)OC1=O 169316780 CZPUSUHFZPTSPB-XFFZJAGNSA-N 344.327 1.162 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccc(F)cc2)CC1(C)C 84704252 OZXZIUDUDYFBNH-INIZCTEOSA-N 337.351 1.502 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccc(C)cc2)CC1(C)C 84690787 BOLXPTJSWNBMLK-KRWDZBQOSA-N 333.388 1.671 50 1 EDGF Cc1c(Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)no[n+]1[O-] 1772653604 YVHVHOYMSDGQOG-VCHYOVAHSA-N 339.311 1.568 50 1 EDGF COC(=O)c1cc2[nH]c(C(C)(C)NC(=O)CCl)nc2cc1OC 587009508 IXOOOLPYGPQQLI-UHFFFAOYSA-N 339.779 1.948 50 1 EDGF CCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)C(C)C 103203615 VQDGWFUOBKSBBA-PFONDFGASA-N 348.403 1.588 50 1 EDGF Cc1ccc(NC(=O)[C@H](C)Br)cc1C(=O)NC(N)=O 40973059 RWBAJTSDEJQJCA-ZETCQYMHSA-N 328.166 1.525 50 1 EDGF CC(C)(NC(=O)CCl)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587009936 XOAFWVSVUZUIHP-UHFFFAOYSA-N 331.781 1.400 50 1 EDGF Cc1cnc(Cl)c2[nH]c(CCNC(=O)CBr)nc12 586971363 RGEONPZMAZUDBL-UHFFFAOYSA-N 331.601 1.973 50 1 EDGF N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1 1857563189 UXCXCXWWUWHXPC-GHXNOFRVSA-N 344.239 1.444 50 1 EDGF NC(=S)NNC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1 73222347 LCPUFTWEPUPZKD-UHFFFAOYSA-N 344.352 1.304 50 1 EDGF O=C(Cc1ccc(F)cc1)NNC(=S)NC(=O)Cc1ccccc1 205570628 IAEQITXIJYXORZ-UHFFFAOYSA-N 345.399 1.633 50 1 EDGF C=C(C)C(=O)O[C@@H]1[C@@H](O)/C(C=O)=C\CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 102239801 WYJKUKUVUUALQO-XJZCXBHUSA-N 346.379 1.798 50 1 EDGF CC[C@H]1[C@H](CC)C=C2C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@@H]1O 2356454724 VERYNZFRBNJXKD-CHYTZWPHSA-N 348.351 1.200 50 1 EDGF O=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1 653704173 GGLIOJOQQVUVHB-UHFFFAOYSA-N 325.217 1.438 50 1 EDGF C=C[C@]1(C)[C@H](OC(=O)C(=C)C)[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)[C@H]1C(=C)C=O 523042076 MBTKWQKXNBPYQO-RDWMDRTOSA-N 346.379 1.510 50 1 EDGF biogenic CC(=O)C1=C(O)/C(=C(\O)Nc2ccc([N+](=O)[O-])cc2)C(=O)OC1=O 169336568 ITIWEYUKSZRSCV-ZRDIBKRKSA-N 334.240 1.261 50 1 EDGF Cc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(N)=O)cc2)cc1 33400607 RYVMCPUOAWTNSO-YVLHZVERSA-N 333.369 1.765 50 1 EDGF O=C(O)/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1 195285452 ZDYRJUZJSKGVDJ-MOEXGYKKSA-N 345.185 1.258 50 1 EDGF in-vitro C[C@@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13581039 ODRWYUDIPZJPEH-SNVBAGLBSA-N 348.109 1.587 50 1 EDGF COCCOC(=O)/C(C#N)=C(/NCc1ccc(OC)nc1)SC 103186352 PVUSWBMFJAXOON-OWBHPGMISA-N 337.401 1.468 50 1 EDGF CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12 1857750122 PQDKGJMNGJEHQN-FENXDROVSA-N 327.852 1.436 50 1 EDGF C=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@H]3CC(=O)[C@@]21CO3 84741837 VAXMIGRMYUFPSH-SWWOWSJHSA-N 346.423 1.718 50 1 EDGF COc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1OC 96927656 GUIZRPLKBQOBTL-REZTVBANSA-N 347.331 1.267 50 1 EDGF C/C(=N\NC(=O)CNC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1 13571810 HPHZAOPGTIROMS-YBFXNURJSA-N 341.327 1.260 50 1 EDGF C=C(C)C(=O)OC1=CC(C=O)=CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]12 2356688788 MFFGLCYYMGFWST-ULQDDVLXSA-N 344.363 1.924 50 1 EDGF Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(N(C)C)cc1 96927485 XAZUKIMYQBHKHX-CAOOACKPSA-N 330.348 1.316 50 1 EDGF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)NN)cc2[nH]1 587094997 XKSFWHBYGCTTLE-ZCFIWIBFSA-N 329.282 1.296 50 1 EDGF COc1ccc2o/c(=N\NC(=O)c3cccs3)c(C(N)=O)cc2c1 194680 XNEPDLOZYPQVLD-MNDPQUGUSA-N 343.364 1.848 50 1 EDGF COc1ccc2o/c(=N/NC(=O)c3ccncc3)c(C(N)=O)cc2c1 27496701 VLTGCFVQWSFNDJ-HEHNFIMWSA-N 338.323 1.181 50 1 EDGF CN1C(=O)[C@@]2(O)NC(=O)[C@@]1(C)SS[C@@H]2c1c[nH]c2ccccc12 2356721595 JXDYINKSODYJMC-KCPJHIHWSA-N 349.437 1.597 50 1 EDGF Cc1ccc2nc(SCC(=O)NN)n(-c3ccccc3)c(=O)c2c1 36463238 QUPMSTJLWONIOS-UHFFFAOYSA-N 340.408 1.776 50 1 EDGF C[N+](C)(C)CC(=O)N/N=C\c1cccc2c(=O)c3cccnc3[nH]c12 40810524 LMQDBFGSJZJBEQ-UHFFFAOYSA-O 338.391 1.233 50 1 EDGF CCOc1cc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)ccc1O 95808978 SRGYSIYYWKXTPY-VCHYOVAHSA-N 343.339 1.674 50 1 EDGF C[C@@H](Br)C(=O)Nc1ccc(Cl)c(C(=O)NC(N)=O)c1 40976558 BEYMHYZROSDKCK-RXMQYKEDSA-N 348.584 1.870 50 1 EDGF CCOc1ccc(/C=C/[C@@](N)(S)NNC(=O)c2ccncc2)cc1 96910754 RHADJXTUZFCBCB-JEJOPICUSA-N 344.440 1.970 50 1 EDGF CC1(C)[C@H](Br)[C@H](O)C[C@]2(CO2)[C@]12CCC(=O)[C@H]1O[C@H]12 2356796899 NPINTMJCJIMFCQ-WZMFRLOWSA-N 331.206 1.426 50 1 EDGF COc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC 221593851 RBUGCDGNTHECQF-UHFFFAOYSA-N 325.133 1.070 50 1 EDGF COC1=C/C(=C/NNC(=O)[C@H](C)n2nnc3ccccc32)C=CC1=O 13122191 SBTIEHVKLKUARR-OCUQMRJBSA-N 339.355 1.166 50 3 EDGF CN(C)CCSSCCNC(=O)c1ccc2nc(O)[nH]c2c1 618017721 OPSNNQGPHWLDTI-UHFFFAOYSA-N 340.474 1.941 50 1 EDGF O=C(NNC(=S)NCCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1 299839171 QMSKGJZQIYYXAK-UHFFFAOYSA-N 333.373 1.275 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]12 103576664 MWYCMNPDBWRCKB-GSMJJYENSA-N 348.395 1.878 50 1 EDGF biogenic,in-vitro NNC(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587249357 JEFQABMJVZSRNC-UHFFFAOYSA-N 325.328 1.043 50 1 EDGF O=C(N[C@@H](CO)[C@@H](F)c1cccc([N+](=O)[O-])c1)C(Cl)Cl 26575218 DSPKWLGLTVVXHI-IUCAKERBSA-N 325.123 1.886 50 1 EDGF Nc1nc(OCc2ccccc2)c2ncn(C[C@H](O)CCl)c2n1 13600889 MMFCITYNIYAULO-LLVKDONJSA-N 333.779 1.587 50 1 EDGF CNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N 2010397 GVHHPMZWUWYOJH-UHFFFAOYSA-N 328.420 1.033 50 1 EDGF NNC(=O)c1ccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2c1 587154734 GGUWSOFMSAOFDC-GTNSWQLSSA-N 325.347 1.647 50 1 EDGF C=C1C[C@@H]2O[C@@H]2[C@]2(CC[C@H](C(C=O)=CC=CC(C)(C)O)[C@H]1CO)CO2 2356785455 AFMJCUHWZPUWDS-NSOKGPEJSA-N 348.439 1.940 50 1 EDGF O=C(O)[C@H](CSSc1cccc[n+]1[O-])NC1=[N+]([O-])CCCC1 13408487 LEYBVURHXWEUTG-JTQLQIEISA-N 343.430 1.196 50 1 EDGF N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2nn[nH]n2)cc1 1772631184 LMQLKVZHTLWWKA-AWEZNQCLSA-N 334.339 1.681 50 1 EDGF C=CCN1N=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](Cl)C1=O 587423717 YTVGIPBCSYHNHZ-PJQXDXOGSA-N 346.770 1.803 50 1 EDGF O=C(O)[C@H](CSSC1=CC=CCN1O)N[C@H]1CCCCN1O 2356807016 AIVVSPJABDVWRW-WDEREUQCSA-N 347.462 1.714 50 1 EDGF N#CC1=C(N)[C@@H]2Cc3cc(O)c([C@@H]4COCCO4)cc3O[C@@H]2CC1=N 34804299 WGBIXNYWULDFON-LQAWEQHXSA-N 341.367 1.560 50 1 EDGF COc1nc(N)c([N+](=O)[O-])c(C(Br)Br)n1 5486890 FNUMIQQDAQOEPZ-UHFFFAOYSA-N 341.947 1.764 50 1 EDGF N#CC1=CSC(=C2C(=O)NN(c3ccccc3)C2=O)S[C@@H]1N 2356307816 VTTXBPRRXGETTO-NSHDSACASA-N 330.394 1.448 50 1 EDGF O=C(O)[C@H](CSSC1=CC=CCN1O)N[C@@H]1CCCCN1O 2356807015 AIVVSPJABDVWRW-QWRGUYRKSA-N 347.462 1.714 50 1 EDGF CN1C(=O)C[C@@H](c2ccc(NC(=O)N(CCCl)N=O)cc2)C1=O 100875855 DFTHABQFPUAXOF-NSHDSACASA-N 338.751 1.913 50 1 EDGF Cc1nc2ccccc2n(CC(=O)NNC(=O)c2ccccc2)c1=O 138915838 HNGJPASPWGWNQH-UHFFFAOYSA-N 336.351 1.166 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1ccncn1 1857576564 XHEHMUXXWMJRHL-XCVCLJGOSA-N 341.283 1.019 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 95808384 AUNRFDVMEUCEAI-VGOFMYFVSA-N 334.313 1.539 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 35079588 SPZXJLMSOCAVQC-AWEZNQCLSA-N 328.328 1.813 50 1 EDGF COC(=O)Cn1c2ccccc2c(=O)n1[C@@H](C)CBr 199204834 NUCRFIRSTHGZMJ-VIFPVBQESA-N 327.178 1.932 50 3 EDGF OB(O)c1csc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c1 963114897 XZIGGAOSAKBIIL-ZDUSSCGKSA-N 328.029 1.970 50 1 EDGF NC(=O)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1 40393479 SFKDNGIGLSRIIU-CAOOACKPSA-N 327.300 1.042 50 1 EDGF CC(C)[C@@H]1CC[C@](O)(CCl)[C@@H](C(=O)O)[C@H]1C=C(CO)C(=O)O 2356326421 XDRASELQBRTOKW-OHTBPHCPSA-N 334.796 1.343 50 1 EDGF COC(=O)C[C@@H]1OO[C@](CCC[C@@H]2O[C@@H]2C(C)=O)(OC)C[C@H]1C 2356406856 IQLOXAHEJWZPND-BEYOIGNWSA-N 330.377 1.776 50 1 EDGF CCC[C@]1(c2ccc(B(O)O)c(C)c2)NCCc2ccc(O)cc21 963330299 WLKMDZVBGYVEFO-LJQANCHMSA-N 325.217 1.570 50 1 EDGF COC(=O)[C@@]1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21 1772649423 VWSIAIDFEKNQNE-ZXOIJVTISA-N 327.336 1.673 50 1 EDGF ClC[C@@H]1[C@@H]2O[C@@H]3[C@@H]1CO[C@H]3[C@H]2n1cnc2c(Cl)ncnc21 169346355 PZINYYKWHIJVBI-QSJAUQRVSA-N 327.171 1.672 50 1 EDGF COC(=O)C(=O)[C@@H](Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417203 JRDNTXKIGCKJHW-BIZFCNDTSA-N 338.743 1.551 50 1 EDGF O=C(N/N=C\c1ccco1)c1ccc(C(=O)N/N=C\c2ccco2)o1 13111580 VLIVNEKBOTWJJM-XFQWXJFMSA-N 340.295 1.993 50 1 EDGF O=C1C=CC(=CNNC(=O)Cn2cc(C(F)(F)F)ccc2=O)C=C1 13120601 NDXFGUXYVNWNMR-UHFFFAOYSA-N 339.273 1.067 50 3 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(OO)C=C[C@@](C)(O)[C@@H]21 2356533861 UPPMAHKCRBJIQR-FNEMGZNUSA-N 336.340 1.141 50 1 EDGF O=C1[C@@H](Cl)[C@@H](c2ccc(O)cc2)N1n1cnc2ccccc2c1=O 5838553 COTLDAKFTKSEJL-LSDHHAIUSA-N 341.754 1.929 50 1 EDGF Cc1cnc(NC(=O)[C@@H](Cc2ccco2)NC(=O)CCl)s1 98083819 ZAQNFQHOEDVOIQ-SNVBAGLBSA-N 327.793 1.949 50 1 EDGF O=C(CCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O 1772619441 SJJRSHRBNVWERV-VCHYOVAHSA-N 330.340 1.982 50 1 EDGF Cc1ccc(NC(=O)CCC(=O)NN/C=C2\C=CC(=O)C=C2O)cc1 12475350 XFPOLLVYEZIGNF-ACCUITESSA-N 341.367 1.799 50 3 EDGF C=C(C)C(=O)O[C@H]1/C(C=O)=C\CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1O 101036428 WJBPCLXXPBZSBC-XJZCXBHUSA-N 346.379 1.798 50 1 EDGF C[C@H](Cl)C(=O)NC[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963019818 FOOGNODKRIXLCV-DINDLPBHSA-N 335.835 1.699 50 1 EDGF CC(=O)Nc1ccc(OCC(=N)NNC(=O)c2ccncc2)cc1 1655313 FVGLANAIYYJKNU-UHFFFAOYSA-N 327.344 1.331 50 1 EDGF CC[C@@H]1C=C2C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@@H](O)[C@@H]1CC 2356454726 VERYNZFRBNJXKD-TVMVRTCASA-N 348.351 1.200 50 1 EDGF COC(=O)C(=O)[C@H](Cl)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587374337 WUQKYTSGSXXEHD-ZFWWWQNUSA-N 325.748 1.651 50 1 EDGF C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 2356399209 PVSVPBYWQMPACK-YUCUTLHOSA-N 348.395 1.592 50 1 EDGF N#CCC(=O)N/N=C(/CBr)c1ccc([N+](=O)[O-])cc1 71316580 MRXUMSYPMBCAON-UVTDQMKNSA-N 325.122 1.724 50 1 EDGF NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1 24959962 PPDLAUCFAOODER-UHFFFAOYSA-N 330.369 1.086 50 1 EDGF in-vivo Cc1ccccc1-c1c(C(=O)NN)[nH]c2ccc(S(N)(=O)=O)cc12 40834921 PPSRAFWOBCBARB-UHFFFAOYSA-N 344.396 1.394 50 1 EDGF COc1cc(COc2ccc(C(=O)NN)cc2)cc(OC)c1OC 473151534 PYCJBABORWXQMH-UHFFFAOYSA-N 332.356 1.895 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@H](OC(=O)C(C)C)[C@@H]12 2356677824 JYFDFSIQZOGREB-GVDBMIGSSA-N 348.395 1.880 50 1 EDGF Cc1ccc(S(=O)(=O)NN=C2C(=O)[C@H]3CC[C@H]2[C@@H]3Cl)cc1 254047916 SVYVWQVKXFYNOJ-SRVKXCTJSA-N 326.805 1.846 50 3 EDGF C=C(C)C(=O)O[C@@H]1/C=C(\C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 13585316 CCWGXWKAXMNGSZ-KSKPACDFSA-N 346.379 1.798 50 1 EDGF in-vivo Cc1cc(C#Cc2nc3ccc(C(=O)NN)cc3[nH]2)ccc1[N+](=O)[O-] 587262156 OUNJGGFWEOXZQX-UHFFFAOYSA-N 335.323 1.783 50 1 EDGF COc1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)cc1O 95808177 YGVVHVZAXGBGTG-RQZCQDPDSA-N 329.312 1.284 50 1 EDGF COc1ccc(C=O)c(-c2nc3cc(C(=O)NN)ccc3[nH]2)c1OC 587785592 CPRDCIIJNIMPBK-UHFFFAOYSA-N 340.339 1.663 50 1 EDGF CCC[C@@H]1C2=C(C(=O)OC2=O)[C@@H]2[C@@H](CC)CC3=C(C(=O)OC3=O)[C@H]12 105264935 ISPXPOYARSGEDK-OINDSLJFSA-N 330.336 1.839 50 1 EDGF CCC[C@@H]1C2=C(C(=O)OC2=O)[C@@H]2[C@@H](CC)CC3=C(C(=O)OC3=O)[C@@H]12 105264942 ISPXPOYARSGEDK-HLFFCZDVSA-N 330.336 1.839 50 1 EDGF C[C@@H]1CC/C(=N\Nc2ccccc2)c2ncc(C(=O)NN)c(=O)n21 40639534 LCKAKPVJCNHDLC-BAXGVUQRSA-N 326.360 1.018 50 1 EDGF O=C1[C@H](Cl)[C@H](c2cccc(O)c2)N1n1cnc2ccccc2c1=O 5838545 QHWVJCXJMUIIBL-CABCVRRESA-N 341.754 1.929 50 1 EDGF Cc1ccc(S(=O)(=O)N(C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 28754664 VYIUBGCYFSAMLI-UHFFFAOYSA-N 349.368 1.869 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](OO)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12 2356611305 RRKXQZYCHYEZHU-ZHZIMZDESA-N 340.372 1.445 50 1 EDGF O=C(NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccncc1 103296996 NFYFQAFWWPMTTK-OLZOCXBDSA-N 346.730 1.826 50 1 EDGF COc1ccc2c(c1)[C@H](C(C#N)C#N)[C@H]1C(N)=C(C#N)C(N)=C[C@@H]1O2 101006624 PRVKGVDOMFQGMV-ULQDDVLXSA-N 333.351 1.412 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]12 238752573 MWYCMNPDBWRCKB-XJZCXBHUSA-N 348.395 1.878 50 1 EDGF COc1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)c(OC)c1 95808578 VHJNTCFATPIONE-VCHYOVAHSA-N 343.339 1.587 50 1 EDGF COC(C)(C)[C@@H](Br)c1nc2nc(C#N)c(C#N)nc2[nH]1 586971791 YXSFFVAXDZZKPH-QMMMGPOBSA-N 335.165 1.957 50 1 EDGF COC(=O)[C@H](Cl)[C@]1(C(F)F)NCCc2c(C(=O)O)cccc21 963125274 SPHJCEFPDNZDBW-IINYFYTJSA-N 333.718 1.771 50 1 EDGF Nc1nc(OCc2ccccc2)c2ncn(C[C@@H](O)CCl)c2n1 13600887 MMFCITYNIYAULO-NSHDSACASA-N 333.779 1.587 50 1 EDGF O=C1N/C(=N\NC(=O)c2ccncc2)N/C1=C\c1cccc(Cl)c1 34072950 MQRLCPKUEGMNBD-LCYFTJDESA-N 341.758 1.496 50 1 EDGF CCC[C@@]1(c2ccc(B(O)O)c(C)c2)NCCc2ccc(O)cc21 963330298 WLKMDZVBGYVEFO-IBGZPJMESA-N 325.217 1.570 50 1 EDGF C=C(C)C(=O)O[C@H]1/C(C=O)=C/CC/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1O 169353904 WJBPCLXXPBZSBC-ATIJQKARSA-N 346.379 1.798 50 1 EDGF Cc1nc2c([N+](=O)[O-])c(F)c(F)cc2n1Cc1ccc(B(O)O)cc1 653699329 AQJHLJPHENAPMU-UHFFFAOYSA-N 347.086 1.259 50 1 EDGF COC(=O)C(=O)[C@H](Cl)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587374334 WUQKYTSGSXXEHD-DZGCQCFKSA-N 325.748 1.651 50 1 EDGF Cc1ccnn1CC(=O)NN/C=C1\C=NN=C1c1ccc(F)cc1 13118945 CVXIQPMLKCCXOO-MDWZMJQESA-N 326.335 1.324 50 3 EDGF C=C1C(=O)O[C@H]2C/C(C=O)=C/[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C/C[C@@H]12 31862518 DKEPXXSPYUPBQB-ZMYFZQOSSA-N 346.379 1.896 50 1 EDGF O=C(O)c1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)cc1 95808581 ZQAQRUDNOWAOOC-RQZCQDPDSA-N 327.296 1.268 50 1 EDGF O=C(CI)Nc1ccc(CC2=NCCN2)cc1 13601110 YCRNLIQRVPOTGT-UHFFFAOYSA-N 343.168 1.604 50 1 EDGF CC1=C(C#N)C(=O)NC(=O)/C1=C\c1c(C)[nH]n(-c2ccc(C)cc2)c1=O 135797224 OKQYNMLLALZIPL-ZSOIEALJSA-N 348.362 1.662 50 1 EDGF O=C(CCC(=O)Nc1ccc(F)cc1)NN/C=C1\C=CC=CC1=O 13122652 ZUTGONWNTDTNKF-VAWYXSNFSA-N 329.331 1.744 50 3 EDGF CC[C@@H]1[C@H](O)C2=C(C[C@@]3(C)C(=O)OC(=O)C3=C[C@H]1CC)C(=O)OC2=O 2356454727 VERYNZFRBNJXKD-ZTQXOKNLSA-N 348.351 1.200 50 1 EDGF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]34OO[C@@](C)(C[C@@H]3OC(C)=O)O[C@H]4C[C@H]12 2356746943 CDOHRPYTUXZGEQ-DUQAJMBLSA-N 338.356 1.652 50 1 EDGF O=C(N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nn1)c1ccncc1 72181635 DRFQQZTWJYBXQN-RQZCQDPDSA-N 337.299 1.334 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(NC(N)=O)cc2)C(=O)OC1=O 142066069 DXHVDXKKVIMPNX-XFFZJAGNSA-N 345.311 1.348 50 1 EDGF COC(=O)Nc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cn1 587245014 MMMCHDDMUKWALL-UHFFFAOYSA-N 326.316 1.407 50 1 EDGF C=C1C(=O)O[C@@H]2CCC(C=O)=CC=C[C@H](COC=O)[C@@H](OC(C)=O)[C@@H]12 2356708915 HPTCYZPNJHPPDI-WCXIOVBPSA-N 348.351 1.280 50 1 EDGF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C(=O)NN 587857855 AWCWSGIWNHJWKN-UHFFFAOYSA-N 343.170 1.886 50 1 EDGF CC(C)C[C@@H](NC(=O)NNC(=O)OCc1ccccc1)C(=O)NO 29340688 CQMKAHMFMRHPAY-GFCCVEGCSA-N 338.364 1.047 50 1 EDGF CCOC(=O)[C@]1(/C(C#N)=C\N(C)C)NCCc2nc3ccccn3c21 962982749 JZQQOMFPFGCZNI-MENFKHAKSA-N 339.399 1.207 50 1 EDGF COc1ccc2c(c1)[C@H](C(C#N)C#N)[C@@H]1C(N)=C(C#N)C(=N)C[C@@H]1O2 34804466 PJEOCYBRQUOHCH-YESZJQIVSA-N 333.351 1.979 50 1 EDGF Cc1cccc(OCC(=O)NNS(=O)(=O)c2ccccc2F)c1 5023252 RRMUWRYULSSKQP-UHFFFAOYSA-N 338.360 1.523 50 3 EDGF CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@H](Br)[C@H](C)N12 2356801684 RQFXRRLROMYGEE-OKVQYTGBSA-N 343.221 1.080 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1cccc(Br)c1)NO 95808370 XLHLVXPFHCCNIA-OQLLNIDSSA-N 342.193 1.965 50 1 EDGF O=C(CON/C=C1\C=CC=CC1=O)NNC(=O)c1ccccc1Cl 13122186 FPMRBOOSHWUTCH-PKNBQFBNSA-N 347.758 1.201 50 3 EDGF CCC[C@H]1CC2=C(C[C@@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O 2356791229 IMOTZZLPDHXYPM-ZJUUUORDSA-N 331.368 1.946 50 1 EDGF C=C1C(=O)O[C@H]2C/C(C=O)=C\[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C\C[C@@H]12 31862515 DKEPXXSPYUPBQB-GYNWCQNPSA-N 346.379 1.896 50 1 EDGF COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)ccc1O 103296967 WDNXWWDDBOSRJI-UONOGXRCSA-N 347.758 1.632 50 1 EDGF COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(C)o2)cc1OC 3096735 IBIIYDLRHZHPFO-DJKKODMXSA-N 345.355 1.485 50 3 EDGF CC(C)[C@@H]1CC[C@](O)(CCl)[C@H](C(=O)O)[C@@H]1C=C(CO)C(=O)O 2356326424 XDRASELQBRTOKW-OXIQGZBJSA-N 334.796 1.343 50 1 EDGF COc1ccc(Cl)cc1C#Cc1cnn(C[C@@H](C)C(=O)NN)c1 587909239 NPNYRUSBFLHLCC-LLVKDONJSA-N 332.791 1.571 50 1 EDGF OB(O)c1ccc(-c2nc3ccc4n[nH]cc4c3c3c2CCCC3)o1 1857609228 HHMDXXRNNCVOLN-UHFFFAOYSA-N 333.156 1.930 50 1 EDGF C/C(=N\NC(=O)CNC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1 13571808 DGRCVFXXVKGBKP-YBFXNURJSA-N 341.327 1.260 50 1 EDGF CCCSS[C@H]1NC(=O)[C@H]1NC(=O)COc1ccccc1 5785340 STQPPDVIRNKFTL-TZMCWYRMSA-N 326.443 1.798 50 1 EDGF COC(=O)[C@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1 587371980 GXCMWXKRSAXRQX-CYBMUJFWSA-N 328.162 1.849 50 1 EDGF N#CC1=C(N)Nc2nc(O)nc(O)c2[C@H]1c1ccc(F)c(Cl)c1 1772575984 KQDBYLZMCGVLEY-VIFPVBQESA-N 333.710 1.932 50 1 EDGF Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NCCc1ccccc1 17516809 VSYYENYRTYECQW-UHFFFAOYSA-N 347.400 1.285 50 1 EDGF O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1 103296982 ONOBLAOHBFRMOR-CHWSQXEVSA-N 346.730 1.826 50 1 EDGF O=C(O)CCCCCCC(=O)N/N=C/c1ccc(S(=O)(=O)O)o1 95808424 YEOAXFZLZZYKMF-NTEUORMPSA-N 346.361 1.402 50 1 EDGF C[C@H]1CC[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4 169372086 VUYCBBLTUMBYGN-FMKICEJISA-N 326.345 1.850 50 1 EDGF Cc1ccc(C(=O)NNC(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1 4966156 ADRRQBXHLSABPX-OAHLLOKOSA-N 339.399 1.463 50 3 EDGF Nc1ccccc1C(=O)NNC(=O)C(=O)/C=C(\O)c1ccccc1 100609832 WMHVHIUIWIFMNI-UVTDQMKNSA-N 325.324 1.198 50 3 EDGF C[C@@H](Br)C(=O)Nc1cccc(CC(=O)NC(N)=O)c1 40934980 CNAXMGYYDGVQEJ-SSDOTTSWSA-N 328.166 1.146 50 1 EDGF COC(=O)Cn1c2ccccc2c(=O)n1[C@H](C)CBr 199204850 NUCRFIRSTHGZMJ-SECBINFHSA-N 327.178 1.932 50 3 EDGF COc1ccc2c(c1)O[C@@H]1C=C(N)C(C#N)=C(N)[C@H]1[C@H]2C(C#N)C#N 299806011 OOSIWLZLZMAYEF-IXDOHACOSA-N 333.351 1.412 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ccncn1 1857575330 LIARTPRBXYVTLA-YCRREMRBSA-N 327.256 1.342 50 1 EDGF COc1ccc2c(c1)[C@@H](C(C#N)C#N)[C@H]1C(N)=C(C#N)C(N)=C[C@@H]1O2 101006627 PRVKGVDOMFQGMV-BBWFWOEESA-N 333.351 1.412 50 1 EDGF C[C@@H]1CC[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 136697029 VUYCBBLTUMBYGN-UEMPRBHMSA-N 326.345 1.850 50 1 EDGF O=C1C=CC=C/C1=C\NNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 15885062 YYOZHTLQAMRZPX-XSNHNAGMSA-N 341.342 1.378 50 3 EDGF CC1(C)CC(=O)C2=C(O1)[C@H](Cl)[C@]1(O)C[C@H](C(C)(C)O)O[C@@H]1C2 2356667455 MXWYBIVSOJBCAK-BQNAKDMGSA-N 330.808 1.679 50 1 EDGF C#CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 71341935 YKIVECDGASVMLO-XMHGGMMESA-N 345.399 1.995 50 1 EDGF O=C1[C@H](Cl)[C@@H](c2cccc(O)c2)N1n1cnc2ccccc2c1=O 5838540 QHWVJCXJMUIIBL-HUUCEWRRSA-N 341.754 1.929 50 1 EDGF Cn1c(C(=O)NN)cnc1SCC(=O)N1CCCc2ccccc21 957853812 OYJDVIGVHLXTFB-UHFFFAOYSA-N 345.428 1.095 50 1 EDGF CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(OC(N)=O)cc2)C(=O)OC1=O 142025419 BETXQTQFHQUOBD-XFFZJAGNSA-N 346.295 1.315 50 1 EDGF CC(=O)CC(=Cc1ccc(I)o1)C(=O)NN 2356305536 MNIGRHHBZJBYEV-UHFFFAOYSA-N 334.113 1.237 50 1 EDGF COC(=O)[C@@H](Cl)[C@]1(C(F)F)NCCc2c(C(=O)O)cccc21 963125275 SPHJCEFPDNZDBW-QMTHXVAHSA-N 333.718 1.771 50 1 EDGF O=P(O)(O)[C@@H](Cl)c1cccc([C@@H](Cl)P(=O)(O)O)n1 27563634 XYQUNIGGUHMORL-KNVOCYPGSA-N 336.004 1.912 50 1 EDGF C[C@@H]1CC[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 101901509 VUYCBBLTUMBYGN-XTINMODYSA-N 326.345 1.850 50 1 EDGF C=C(C)C(=O)O[C@H]1/C(C=O)=C/CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1O 135994712 WJBPCLXXPBZSBC-PHVUJKINSA-N 346.379 1.798 50 1 EDGF N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)c1nn[nH]n1 299863869 LTBFFMRMGVXCDO-NSHDSACASA-N 335.799 1.257 50 1 EDGF CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1Br 17187639 HIBAJFZGXFZFAE-WFQJECDVSA-N 345.189 1.596 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1 35079590 SPZXJLMSOCAVQC-CQSZACIVSA-N 328.328 1.813 50 1 EDGF O=C(/C=C/c1ccccc1)NC(=O)NNC(=O)Cc1cccs1 1772582508 QTLBQQWMEIJONY-CMDGGOBGSA-N 329.381 1.861 50 1 EDGF C[C@H](CS(C)(=O)=O)O[P@](N)(=O)N(CCCl)CCCl 27214172 KFIQFUNFDRGEGL-RBHXEPJQSA-N 341.197 1.283 50 1 EDGF O=C(N/N=C/c1ccc(O)c(O)c1)C(=O)c1cccc([N+](=O)[O-])c1 64553067 ZBMMHYBVPMKLTD-LZYBPNLTSA-N 329.268 1.339 50 1 EDGF NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(F)cc1 40420446 RKJALVWPURNLMT-UHFFFAOYSA-N 348.359 1.225 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1 95808588 WGSFCGZCKBUDFP-VCHYOVAHSA-N 341.323 1.341 50 1 EDGF O=C(CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1)NO 95808892 VFYFOHHRLDSRGP-OQLLNIDSSA-N 338.320 1.206 50 1 EDGF N#CC1=CC=CC(=NC2=C(Nc3ccccc3)N[S@@](=O)N2)C1=O 2356754626 HKBKBSFXWSJVNE-HSZRJFAPSA-N 325.353 1.026 50 1 EDGF CN(C)CCSSCCNC(=O)[C@H](O)Cc1ccccc1 618009095 RQJYWOLMOLXXRE-CQSZACIVSA-N 328.503 1.649 50 1 EDGF C=C[C@@H]1C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C=O 2356724933 DHRLAYQPKMQHNW-LEOABGAYSA-N 332.352 1.122 50 1 EDGF ClC[C@@H]1[C@@H]2O[C@H]3[C@@H](OC[C@@H]13)[C@H]2n1cnc2c(Cl)ncnc21 169346351 PZINYYKWHIJVBI-HRDCZUFVSA-N 327.171 1.672 50 1 EDGF C[C@](O)(C=CBr)[C@@H]1C[C@H](Br)[C@](C)(O)CO1 2356453320 UXIOBFWKWPDFRW-AATLWQCWSA-N 344.043 1.949 50 1 EDGF CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 96926993 XPAQIAVJQQLSGS-AWEZNQCLSA-N 332.404 1.909 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@H](OC(=O)C(C)C)[C@H]12 2356677822 JYFDFSIQZOGREB-BBWFWOEESA-N 348.395 1.880 50 1 EDGF Cc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@@H](C)Br 40976552 BWEPCLMUEMOYCL-SSDOTTSWSA-N 328.166 1.525 50 1 EDGF COC(=O)C[C@@H]1OO[C@](CCC[C@@H]2O[C@H]2C(C)=O)(OC)C[C@@H]1C 2356406857 IQLOXAHEJWZPND-BQJWYLBZSA-N 330.377 1.776 50 1 EDGF COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1O 103275144 AYCNQDCXBDEDMA-ZIAGYGMSSA-N 347.758 1.632 50 1 EDGF N[C@@H](Cc1ccc(OCCCC(=O)O)cc1)[C@@H](O)CBr 98209379 PYFHTJYYTRWEBY-STQMWFEESA-N 346.221 1.556 50 1 EDGF in-vitro COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc(OC)c1O 1857585221 JLABEQJDGUPILT-CAOOACKPSA-N 332.312 1.585 50 1 EDGF COc1ccc2cc(C(N)=O)/c(=N/NC(=O)c3ccco3)oc2c1 429935 ROEVQSIWTPKKIA-MNDPQUGUSA-N 327.296 1.379 50 3 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21 2356518312 MPDLVXQTORTGFB-IKGGRYGDSA-N 346.379 1.800 50 1 EDGF Cc1n[n+]2c([nH]c1=O)SC[C@@H](Br)[C@H]2c1ccccc1 202955 AJOLGRDCRXBRLS-GHMZBOCLSA-O 339.238 1.824 50 1 EDGF CCC[C@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O 2356791225 IMOTZZLPDHXYPM-UWVGGRQHSA-N 331.368 1.946 50 1 EDGF CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@H](Br)C=O)NCC2 962929652 VICFWRLFYVOJCT-UKRRQHHQSA-N 339.233 1.712 50 1 EDGF O=C(NNC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)c1ccccc1O 102181481 YAMSDDVNMHFDCN-VCKYCXPWSA-N 330.384 1.485 50 1 EDGF NNC(=O)c1ccc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2c1 587269905 IZHFBMHSKUBRIC-UHFFFAOYSA-N 325.328 1.860 50 1 EDGF Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[C@H]3CC[C@@H]2[C@@H]3Cl)cc1 169356375 SVYVWQVKXFYNOJ-WDHPQQKGSA-N 326.805 1.846 50 1 EDGF CN1[C@H]([C@@H]2CSS[C@@H]2O)CC[C@@H]1[C@@H]1SSC[C@H]1O 2356402848 SBYCIEUURHCWSF-OVFHJWECSA-N 325.546 1.903 50 1 EDGF COc1cc2nc(CCNC(=O)CBr)[nH]c2cc1C 586970410 AFCTVMHFNFZTMY-UHFFFAOYSA-N 326.194 1.934 50 1 EDGF COc1ccc(Cl)cc1C#Cc1cn([C@H](C)C(=O)NN)nc1C 587908782 BTHNHXVYYBCDSH-LLVKDONJSA-N 332.791 1.804 50 1 EDGF COc1cccc2c3c(cnc12)CCN[C@H]3c1cccc(B(O)O)c1C 963071074 VPWHMPYDXSDLFM-FQEVSTJZSA-N 348.211 1.467 50 1 EDGF CN(C)CCSSCCCNC(=O)CCN1CCCC1=O 618017090 FFKLAWLHFPOWNQ-UHFFFAOYSA-N 333.523 1.448 50 1 EDGF O=C1C=C/C(=C\NNC(=O)/C(=C/c2ccccc2)CCO)C(O)=C1 13119168 RNLBOEGPGBHZRD-VDQVFBMKSA-N 326.352 1.538 50 3 EDGF N#CC1=C(N)N=C2SC(=S)NN2[C@@H]1c1ccc([N+](=O)[O-])cc1 1857762689 VGIIWIPEGXSQHB-SECBINFHSA-N 332.370 1.538 50 1 EDGF O=C(CBr)NCCc1nc2c(F)cnc(Cl)c2[nH]1 586971130 MLZXNZGSUBGIEV-UHFFFAOYSA-N 335.564 1.804 50 1 EDGF CN1[C@H]([C@@H]2CSS[C@@H]2O)CC[C@@H]1[C@@H]1SSC[C@@H]1O 2356402845 SBYCIEUURHCWSF-CQZONYGUSA-N 325.546 1.903 50 1 EDGF COc1cc(O)c2c(=O)oc(C[C@H](O)C(Cl)Cl)cc2c1O 2356748827 WABUZBLXDQDBFA-QMMMGPOBSA-N 335.139 1.920 50 1 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1 40859987 MXSHZFZSQSCLEA-MRXNPFEDSA-N 343.383 1.922 50 1 EDGF NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 3874384 MOCIXHUQBOUBAK-HNNXBMFYSA-N 334.420 1.147 50 1 EDGF in-vivo N[C@@H](Cc1cccc([C@@H](Br)P(=O)(O)O)c1)C(=O)O 13650400 MDPQISFCUPYYOR-IUCAKERBSA-N 338.094 1.212 50 1 EDGF COc1cc(/C=C(\C#N)C(N)=O)cc(CSCCC(=O)O)c1O 13833854 YYMPEPWCZBKSOU-ONNFQVAWSA-N 336.369 1.501 50 1 EDGF COc1cccc([C@H]2SC[C@@H](C(=O)O)N2C(=O)CCl)c1O 71317281 GAKVIDYUONUXEQ-QPUJVOFHSA-N 331.777 1.667 50 1 EDGF Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)O)c1O 95809342 RAXOQAASLKFEKA-GIJQJNRQSA-N 337.376 1.463 50 1 EDGF O=[N+]([O-])c1nccn1C[C@@H](O)CN[C@@H]1CCCC[C@@H]1Br 26501969 LOYDORKEKHOQMI-GARJFASQSA-N 347.213 1.448 50 1 EDGF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2ccc(C(=O)NN)cc2[nH]1 587267974 KWPBZGAJOXNJLR-UHFFFAOYSA-N 343.347 1.443 50 1 EDGF NNC(=O)CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658665 RUKQDEGNPHUCQI-UHFFFAOYSA-N 340.314 1.223 50 1 EDGF C[C@@H](CS(C)(=O)=O)O[P@@](N)(=O)N(CCCl)CCCl 27214169 KFIQFUNFDRGEGL-WNWIJWBNSA-N 341.197 1.283 50 1 EDGF C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(Cl)c(Cl)c1 221566957 QMDHYRQDFQCKRH-JTQLQIEISA-N 349.030 1.689 50 1 EDGF CCOC(=O)[C@@]1(C(F)(F)F)N=C2C=C(C)C=CN2C(N)=C1C#N 82053227 VZHGHVHEKTWWDG-ZDUSSCGKSA-N 326.278 1.732 50 1 EDGF COc1ccc([C@@H]2Nc3ccccc3C(=O)N2CC(=O)NN)cc1 473135022 KRZHXLUCOXEZIG-MRXNPFEDSA-N 326.356 1.252 50 1 EDGF CCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(OC)nc1 103222726 YNKXCGAOHBNAHX-YPKPFQOOSA-N 334.376 1.342 50 1 EDGF CCOC(=O)[C@@]1(/C(C#N)=C\N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587387802 SNJPNWNTGZGASG-ANGAQGJPSA-N 343.383 1.813 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C=O)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21 13338628 NEHYZUBBHLFTHU-MXASKKJJSA-N 342.347 1.617 50 1 EDGF biogenic COCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl 1857545814 PBRBGXBCLGKNPA-UHFFFAOYSA-N 341.216 1.442 50 1 EDGF COc1cc(/C=N/NC(=O)CNc2cccc(Cl)c2)nc(OC)n1 34893274 YQSDMVZAVDNVKN-QGMBQPNBSA-N 349.778 1.709 50 1 EDGF COc1cc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)ccc1O 95808775 OGEATSYCTOKLCM-RQZCQDPDSA-N 329.312 1.284 50 1 EDGF CCOc1ccc(/C=N\NC(=O)c2ccc(-n3cnnn3)cc2)cc1 33502372 MZDPKCLPZKBDNR-WQRHYEAKSA-N 336.355 1.825 50 1 EDGF N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(-c2nn[nH]n2)c1 1772574404 HGQVGXMNRILLFR-CQSZACIVSA-N 334.339 1.681 50 1 EDGF O=C1[C@H](Cl)[C@@H](c2ccc(O)cc2)N1n1cnc2ccccc2c1=O 1632091 COTLDAKFTKSEJL-HUUCEWRRSA-N 341.754 1.929 50 1 EDGF NNC(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587128038 FUTDEYWOCKDVGN-UHFFFAOYSA-N 344.285 1.209 50 1 EDGF CSCC[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28234311 HNXWQXSAHDNBCR-MRVPVSSYSA-N 345.252 1.395 50 1 EDGF O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1O 64479817 IGKYFZXKQMEGDA-CAOOACKPSA-N 339.311 1.800 50 1 EDGF COC(=O)C[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 44386261 UMHICTLTNJCKDQ-MSDQTLIRSA-N 340.372 1.938 50 1 EDGF Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)[C@]4(C)CO)C(=O)OC2=O 198421064 LNVZNLREONXVQI-VIIUKITBSA-N 344.319 1.901 50 1 EDGF COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@@]4(O)[C@@H](C2)N(C)CC[C@@]314 169336180 UBLXRAOSPHVJCU-VVWQDTPRSA-N 327.380 1.214 50 1 EDGF O=C(O)[C@@H]1[C@H]2C[C@H]([C@@H]1C(=O)O)[C@@H](Br)[C@@H]2Br 105035289 HECPLCNVJSYLGU-HYBKHIPXSA-N 341.983 1.565 50 1 EDGF COc1ccc2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2 72179766 IOIMDFGBVZVJFP-UHFFFAOYSA-N 325.324 1.416 50 1 EDGF CN(C)CCSSCCNC(=O)CSc1ncccn1 618008367 ZBWRRVRLGXQISZ-UHFFFAOYSA-N 332.520 1.628 50 1 EDGF C=C(CO)C(=O)O[C@@H]1C=C(C=O)CCC=C(C)C[C@H]2OC(=O)C(=C)[C@H]12 2356415838 YRUWRVGOCZWDBR-ZACQAIPSSA-N 346.379 1.800 50 1 EDGF C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C=O)=C[C@H]2OC(=O)C(=C)[C@H]21 2356725038 HCFYFHFSTRAPQQ-ZACQAIPSSA-N 346.379 1.800 50 1 EDGF N#Cc1ccc2c(c1)NC(=O)/C(=C\C(=O)N/N=C/c1ccccc1)N2 1857570644 NBPWTZTXVVLHLS-LGPVBGOKSA-N 331.335 1.956 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1cccnc1Br)NO 95808359 GPLAPHVSAKXNRB-OVCLIPMQSA-N 343.181 1.360 50 1 EDGF CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccccc2C)CC1(C)C 84653591 PTAYTVDHGZQYKA-QGZVFWFLSA-N 333.388 1.671 50 1 EDGF C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C=O)=C[C@@H]2OC(=O)C(=C)[C@H]21 2356725036 HCFYFHFSTRAPQQ-IKGGRYGDSA-N 346.379 1.800 50 1 EDGF CCOc1c[c-](/C=N/NC(=O)c2cccs2)cc([N+](=O)[O-])c1=O 169689121 XVIHJWDVIAVCED-OVCLIPMQSA-N 334.333 1.898 50 1 EDGF CC(C)COc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1[N+](=O)[O-] 1857550347 QHAFTFASVSJVKB-UHFFFAOYSA-N 347.331 1.396 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]12 2356376691 YAVQKFOMLWQFEM-LTIDMASMSA-N 348.395 1.878 50 1 EDGF O=C1C=CC=C/C1=C\NNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 15885064 YYOZHTLQAMRZPX-RSKUSDAESA-N 341.342 1.378 50 3 EDGF CC(C)(CCl)[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204212 LOIZDEWDZZLSGY-GMXVVIOVSA-N 336.823 1.474 50 1 EDGF CCCCCOc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N 1857603596 STYQZVBCHVYYMU-UHFFFAOYSA-N 341.371 1.893 50 1 EDGF C=C(C)C(=O)O[C@@H]1C/C(C=O)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]21 238778470 MPDLVXQTORTGFB-KFXBQEBSSA-N 346.379 1.800 50 1 EDGF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(F)c(B(O)O)c1 963641446 XDMHQDJOYHKIGF-MLCYQJTMSA-N 345.179 1.146 50 1 EDGF CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1Br 17187636 HIBAJFZGXFZFAE-BBMNEWJDSA-N 345.189 1.596 50 1 EDGF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCCC[C@H]3Cl)N2C(=O)[C@@H]2CCCN12 963214797 MJLXDHQDLLEPKV-APNQJHFZSA-N 348.834 1.544 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1 95808797 HKXMJDTZJZDYNI-CXUHLZMHSA-N 328.284 1.478 50 1 EDGF O=[N+]([O-])c1nccn1C[C@@H](O)CN[C@H]1CCCC[C@@H]1Br 13885714 LOYDORKEKHOQMI-DCAQKATOSA-N 347.213 1.448 50 1 EDGF CC(=O)n1nc(NC(=O)c2ccccc2)c2c1CN(C(=O)CCl)C2 95578459 ABAHLKUEZITNQH-UHFFFAOYSA-N 346.774 1.877 50 1 EDGF C=CCN1N=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](Cl)C1=O 587380394 DQPDZSXNCZHBIC-GDBMZVCRSA-N 333.775 1.903 50 1 EDGF CC1(C)CC(OC(=O)NP(=O)(N2CC2)N2CC2)CC(C)(C)N1O 43427307 QRWNQTNDRSXPTI-UHFFFAOYSA-N 346.368 1.863 50 1 EDGF COC(=O)[C@H](CSSCCN(C)C)NC(=O)c1cscn1 618008038 QPSLEUSGCXYGJN-JTQLQIEISA-N 349.503 1.358 50 1 EDGF CCN(CC)C1=CC(=O)/C(=C/NNC(=O)c2c(Cl)cnn2C)C=C1 13122354 IYFXDCPZJDXVEV-PKNBQFBNSA-N 349.822 1.556 50 3 EDGF COC(=O)C(=O)[C@@H](Cl)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587374335 WUQKYTSGSXXEHD-HIFRSBDPSA-N 325.748 1.651 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C=O)[C@H](NC(=O)C(C)C)[C@@H](O)[C@@H]12 238787721 WBVFVTLURIXLLJ-PHVUJKINSA-N 347.411 1.451 50 1 EDGF C=C(C=O)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)[C@@H](O)[C@H]1C(C)(C)[C@H]3CC(=O)[C@@]12CO3 2356563261 VAXMIGRMYUFPSH-VOGYTOCDSA-N 346.423 1.718 50 1 EDGF N#CC1=C(N)N2C(=O)CSC2=C(C#N)[C@H]1c1ccc2c(c1)OCO2 45300810 RVXOZOKAFINIBS-AWEZNQCLSA-N 338.348 1.517 50 1 EDGF O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1ccccc1 1857546986 QRUNJHHEQKQRNB-DUPDGBOPSA-N 332.367 1.994 50 1 EDGF O=C1[C@H](Cl)[C@H](c2ccc(O)cc2)N1n1cnc2ccccc2c1=O 1632090 COTLDAKFTKSEJL-CABCVRRESA-N 341.754 1.929 50 1 EDGF COc1cc(CCNC(=O)CCSSCCN)ccc1O 618007532 AVOXOVDUYWNBKV-UHFFFAOYSA-N 330.475 1.790 50 1 EDGF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(=O)NN)cn2c1 587912551 KKYMTSYBPOYXSG-UHFFFAOYSA-N 340.770 2.000 50 1 EDGF C[C@H](CS(C)(=O)=O)O[P@@](N)(=O)N(CCCl)CCCl 100897052 KFIQFUNFDRGEGL-CQLKUDPESA-N 341.197 1.283 50 1 EDGF CC[C@H](C)[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28232988 HQCGVGTZCIQTKY-IUCAKERBSA-N 327.212 1.688 50 1 EDGF CC(C)(NC(=O)CCl)c1nc2nc(Br)c[nH]c-2n1 587009115 WBHRFVPWPRVOCO-UHFFFAOYSA-N 332.589 1.657 50 1 EDGF COc1ccc2o/c(=N/NC(=O)c3ccccc3)c(C(N)=O)cc2c1 27471146 BRTLRGAYAIYNPR-DYTRJAOYSA-N 337.335 1.786 50 1 EDGF C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(C=O)C[C@@H]2OC(=O)C(=C)[C@H]21 2356753153 ZAUICCJAIJSEIZ-SIXLDLHFSA-N 348.395 1.880 50 1 EDGF COc1ccc(Cl)cc1C#Cc1cn(CCC(=O)NN)nc1C 587909421 REUNNIPPFKIOSH-UHFFFAOYSA-N 332.791 1.633 50 1 EDGF COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)[B-](O)(O)OC2 584905649 DMOTUOXBEBOMAL-UHFFFAOYSA-N 329.141 1.308 50 1 EDGF in-vitro O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1 1772570607 WYQIARZVWWFEOP-OVCLIPMQSA-N 327.256 1.133 50 1 EDGF CC1(C)Oc2ccc(C(=O)NNC=C3C=CC(=O)C=C3)cc2NC1=O 15935949 XXQTVKQHBKKHMN-UHFFFAOYSA-N 339.351 1.610 50 3 EDGF NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1 1857635063 RSMLGQZASHWQEF-UHFFFAOYSA-N 345.380 1.108 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 2356433853 WUHOVZVCQSCCNU-NCOADZHNSA-N 346.379 1.798 50 1 EDGF C=C(C)C(=O)O[C@@H]1[C@@H](O)/C(C=O)=C/CC/C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 169359894 WYJKUKUVUUALQO-ATIJQKARSA-N 346.379 1.798 50 1 EDGF CC(=O)O[C@H]1C=C[C@H](Cl)[C@](O)(COC(=O)c2ccccc2)[C@@H]1O 1772588225 YEEMXVYHDPMVQJ-TTZDDIAXSA-N 340.759 1.044 50 1 EDGF CCOC(=O)c1c(C)[nH]c(C(=O)NN/C=C2\C=CC=CC2=O)c1C 13126207 DQVXINCYEMUBNK-FMIVXFBMSA-N 329.356 1.622 50 3 EDGF O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)c(O)c(O)c1 1857614272 OZWJLJISACVVOR-GIDUJCDVSA-N 333.256 1.181 50 1 EDGF Nc1ccc2cc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)ccc2c1 27182920 AXZMOAZIHHAORE-UHFFFAOYSA-N 340.295 1.998 50 1 EDGF COC(C)(C)[C@H](Br)c1nc2nc(C#N)c(C#N)nc2[nH]1 586971788 YXSFFVAXDZZKPH-MRVPVSSYSA-N 335.165 1.957 50 1 EDGF Cc1n[n+]2c([nH]c1=O)SC[C@H](Br)[C@@H]2c1ccccc1 202952 AJOLGRDCRXBRLS-QWRGUYRKSA-O 339.238 1.824 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@@H](OC(=O)C(C)C)[C@H]12 2356677825 JYFDFSIQZOGREB-ZACQAIPSSA-N 348.395 1.880 50 1 EDGF COc1ccc(/C=C/[C@](N)(S)NNC(=O)c2ccncc2)cc1 96910751 OEFSBIXXZDSFIN-YXMGTMDOSA-N 330.413 1.580 50 1 EDGF O=C1[C@@H](Cl)[C@@H](c2cccc(O)c2)N1n1cnc2ccccc2c1=O 1632089 QHWVJCXJMUIIBL-LSDHHAIUSA-N 341.754 1.929 50 1 EDGF CC(C)C[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)OC(C)(C)C 28569763 VFMBSMVGTMFNQZ-HNEYUBDGSA-N 342.440 1.953 50 1 EDGF COc1cc(OC)c2cc(C(=O)NN/C=C3\C=CC=CC3=O)[nH]c2c1 13120398 MOFHDHHUNWBVBL-ZHACJKMWSA-N 339.351 1.999 50 3 EDGF CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccccc1[N+](=O)[O-] 35079615 QUTJZASPLFHOMN-AWEZNQCLSA-N 328.328 1.813 50 1 EDGF CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2cccc(C)c2)CC1(C)C 84704574 JJORZPWUJCVJOI-KRWDZBQOSA-N 333.388 1.671 50 1 EDGF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C(=O)NN 587862647 TZYORARTBWFYQF-UHFFFAOYSA-N 328.250 1.208 50 1 EDGF O=C(NO)c1ccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)cc1 95808385 BWRZAPKKLSQLMP-RGVLZGJSSA-N 349.350 1.755 50 1 EDGF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](CCl)(c2cnon2)N1 963219102 CNWDHJZQYSHNQC-BBRMVZONSA-N 344.758 1.699 50 1 EDGF COc1ccc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1O 103275140 AYCNQDCXBDEDMA-UONOGXRCSA-N 347.758 1.632 50 1 EDGF C=C(C=O)[C@@H]1C[C@@H](OC(=O)C=Cc2ccc(O)cc2)C(CO)=C1C=O 2356511429 IOKUHHOVWITKLG-MAUKXSAKSA-N 342.347 1.580 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21 2356518313 MPDLVXQTORTGFB-IXDOHACOSA-N 346.379 1.800 50 1 EDGF COC(=O)C(=C[C@@H]1[C@H](C(C)C)CC[C@](O)(CCl)[C@@H]1C(=O)O)CO 2356574891 SBUNCVPZQXOWKJ-ZWUHOBOKSA-N 348.823 1.431 50 1 EDGF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN(C)C(=O)OCC(C)C 27434556 YGUAUQMJUMDDTD-HNNXBMFYSA-N 335.404 1.489 50 1 EDGF Cc1cc(C(=O)N/N=C\C2=C/C(=N/Nc3ccccc3)C=CC2=O)n[nH]1 100484786 RBOQMXZYXLISDM-XXUSJLBQSA-N 348.366 1.967 50 1 EDGF C=C(C)C(=O)O[C@H]1/C(C=O)=C\CC/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1O 28464170 WJBPCLXXPBZSBC-VRPNJRMNSA-N 346.379 1.798 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(OO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356546662 PPRUPTSDFXQCQO-BUFBLNGLSA-N 340.372 1.301 50 1 EDGF O=C1[C@@H](Cl)[C@@H](c2ccccc2O)N1n1cnc2ccccc2c1=O 5838536 CHXUHSDBJMLMFR-LSDHHAIUSA-N 341.754 1.929 50 1 EDGF CSc1nc(C)cc(OCC(=O)NN/C=C2\C=CC=CC2=O)n1 13126371 SCUVCBMONFNHMQ-DHZHZOJOSA-N 332.385 1.086 50 3 EDGF O=C(NNC(=O)c1ccccc1F)C(=O)c1c[nH]c2ccccc12 72170656 RXOUVKUAHMQBBC-UHFFFAOYSA-N 325.299 1.951 50 1 EDGF NNC(=O)c1ccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2c1 587159514 QAVNKQSLTNTKKO-UHFFFAOYSA-N 345.290 1.793 50 1 EDGF O=C(NNC(=O)c1ncccc1O)c1ccc(OC(F)(F)F)cc1 1857763181 IHWSNSLWHGEMAV-UHFFFAOYSA-N 341.245 1.761 50 1 EDGF O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(F)c1O 49072076 UCDDVWOQDHTFPM-CAOOACKPSA-N 333.275 1.969 50 1 EDGF C=CCSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 40894597 LSOBZJCJYFUWMQ-OUAUKWLOSA-N 330.431 1.061 50 1 EDGF O=C(O)[C@@H](CSSC1=CC=CCN1O)N[C@@H]1CCCCN1O 2356807014 AIVVSPJABDVWRW-MNOVXSKESA-N 347.462 1.714 50 1 EDGF C#CCOc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1 71335244 ZNPSDGQOVMWWIJ-XDHOZWIPSA-N 337.335 1.582 50 1 EDGF O=C(N/N=C/c1ccc(F)c([N+](=O)[O-])c1)c1cc(O)c(O)c(O)c1 1857580147 CNYKJQMMTQRWKB-OMCISZLKSA-N 335.247 1.615 50 1 EDGF C[N+](C)(C)C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCl)cc1 27869188 QFVRYIQWLRRSJC-UHFFFAOYSA-O 348.832 1.215 50 1 EDGF CC1=C(C=O)[C@H]2C[C@H]3N[C@H](C[C@@]34C(=O)N(C)c3ccccc34)[C@H]2CO1 238753595 QIGXIPRJNUYEFT-XJTMAJMXSA-N 338.407 1.771 50 1 EDGF COC1=CC(=O)C(C=O)=C(c2c(C)cc(OC)c(OC)c2OC)C1=O 44406068 BICDXNLFAKAUHD-UHFFFAOYSA-N 346.335 1.655 50 1 EDGF Cn1c(=O)c2[nH]c(-c3ccc(OCCCCl)cc3)nc2n(C)c1=O 103269592 NBCQZHKADYYRMQ-UHFFFAOYSA-N 348.790 1.635 50 1 EDGF Cc1ccc(C(=O)NC(N)=O)cc1NC(=O)[C@H](C)Br 40976554 BWEPCLMUEMOYCL-ZETCQYMHSA-N 328.166 1.525 50 1 EDGF COc1cc(C(=O)NCCSSCCN)cc(OC)c1OC 618007832 RBKHTNGMSJEDNV-UHFFFAOYSA-N 346.474 1.782 50 1 EDGF Cc1c(Oc2cccc(/C=N/NC(=O)c3ccncc3)c2)no[n+]1[O-] 1772624667 OYTBYWJUBDXUPN-VCHYOVAHSA-N 339.311 1.568 50 1 EDGF COc1cc2nc(CCNC(=O)CBr)[nH]c2cc1F 586970972 JIOZQJQDVAKBCX-UHFFFAOYSA-N 330.157 1.764 50 1 EDGF O=c1oc2ccccc2c2nn(S(=O)(=O)CCCCl)cc12 1857564210 OTUSRZCXNSHLLA-UHFFFAOYSA-N 326.761 1.950 50 1 EDGF N#CSCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72174736 OTPJWPUTCDLWGQ-AWEZNQCLSA-N 345.380 1.647 50 1 EDGF O=C(CBr)NCCc1nc2cccc(C(=O)O)c2[nH]1 586970700 DQTJXBJESCKHSN-UHFFFAOYSA-N 326.150 1.315 50 1 EDGF N#CC1=C(N)n2nc(N)c(Cc3ccco3)c2N[C@@H]1c1cccnc1 958004547 SSEGPQJLORDYGA-CQSZACIVSA-N 333.355 1.862 50 1 EDGF N[C@H](Cc1ccccc1)C(=O)NNc1nncc(-c2ccccc2)n1 169315102 AGJTWNPCXMCYIW-OAHLLOKOSA-N 334.383 1.552 50 1 EDGF CC12CCC3(CCC(=O)N4CCOCC4)[C@](C)(OO[C@@]3(C)O1)O2 95557405 KEFZGQQFKSYQNT-IRHLINNNSA-N 327.377 1.563 50 1 EDGF CN(C)C(=O)Oc1cccc(NCC(=O)N/N=C/c2ccncc2)c1 201288567 IEROEEITIHTRKG-RGVLZGJSSA-N 341.371 1.704 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12 2356376696 YAVQKFOMLWQFEM-QZWWFDLISA-N 348.395 1.878 50 1 EDGF CN(C)c1ccc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 103296949 AHGAAMHMNZMQPT-CABCVRRESA-N 344.802 1.983 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])c1 95809707 BQNPQBKSNLHXPI-LZYBPNLTSA-N 344.283 1.183 50 1 EDGF CCN1N=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](Cl)C1=O 587423383 XPIIIIRIDCDWEG-OOVXXXAESA-N 334.759 1.637 50 1 EDGF C=C(C=O)[C@@H]1C[C@H](COC=Cc2ccc(O)cc2)[C@]2(O)CO[C@H](O)[C@@H]12 2356339880 AOMCBHSTGAYWTE-LZBKUMLDSA-N 346.379 1.467 50 1 EDGF O=C(NN1C(=O)[C@H](Cl)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1 103296985 ONOBLAOHBFRMOR-OLZOCXBDSA-N 346.730 1.826 50 1 EDGF CNC(NCCNCc1ccc(CN2CCCCC2)o1)=C(C#N)C#N 2010399 BIYMBWOGRIMVGC-UHFFFAOYSA-N 342.447 1.423 50 1 EDGF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)Oc1ccccc1 28765803 DUDLMBMQLMPFBN-INIZCTEOSA-N 341.367 1.554 50 1 EDGF C[C@@H]1CC[C@H]2CC(=O)N(CCN(C)C)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 43397076 XHWUGRHDQXNQPW-QVGWGDDASA-N 338.448 1.996 50 1 EDGF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CC(=O)NN 587862356 LJHUJOFRTIPWME-UHFFFAOYSA-N 342.277 1.598 50 1 EDGF C=C(C)O[C@@H]1C[C@](C)(O)[C@@]23C=C[C@@](C)(OO2)[C@@H]3[C@H]2OC(=O)C(=C)[C@H]21 2356383573 QSSBPHVNLIIVCK-LGLJPOHYSA-N 334.368 1.803 50 1 EDGF C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 523041942 YAOVJZZDKHAOAT-IPXJXJKCSA-N 346.379 1.512 50 1 EDGF biogenic COc1ccc(C(=O)NCC(=O)N/N=C\c2ccc(C)o2)cc1OC 15933783 IBIIYDLRHZHPFO-OCKHKDLRSA-N 345.355 1.485 50 1 EDGF Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NCc1ccccc1 17516807 IKIWAPSPFGLQFB-UHFFFAOYSA-N 333.373 1.242 50 1 EDGF O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1 40891724 UNIJEKIDXOGBKE-LICLKQGHSA-N 343.364 1.355 50 1 EDGF COc1cc(OC)c2c(c1)C(=O)N(CCOC(=O)CCl)C2=O 219186971 NKKLNAGBNHECSH-UHFFFAOYSA-N 327.720 1.082 50 1 EDGF CCC[C@H]1C2=C(C(=O)OC2=O)[C@@H]2[C@@H](CC)CC3=C(C(=O)OC3=O)[C@@H]12 105264939 ISPXPOYARSGEDK-URPMGSGRSA-N 330.336 1.839 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2[nH]nc(N)c2c1 618018180 VLJKDWJZUITFID-UHFFFAOYSA-N 339.490 1.818 50 1 EDGF CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NNC(N)=O)C1=O 13151919 RZGJBBDFXGAFCN-CLFYSBASSA-N 329.312 1.047 50 3 EDGF CC(=O)OCc1cnc(C)c(O)c1/C=N\NC(=O)c1ccncc1 26823903 HXXGCYSHXCJKKY-UWVJOHFNSA-N 328.328 1.318 50 1 EDGF COC1=C/C(=C\NNC(=O)c2cc(=O)[nH]c3ccccc23)C(=O)C=C1 15953036 HOSKFBUIXSACJI-ZHACJKMWSA-N 337.335 1.316 50 3 EDGF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 13338626 NEHYZUBBHLFTHU-SIXLDLHFSA-N 342.347 1.617 50 1 EDGF biogenic CCOC1=CC=C/C(=C\NNC(=O)c2ccc3c(c2)OCCO3)C1=O 15885191 JCZTZTDTVXDBJL-ACCUITESSA-N 342.351 1.635 50 3 EDGF NNC(=O)c1ccc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587154735 GGUWSOFMSAOFDC-PIGZYNQJSA-N 325.347 1.647 50 1 EDGF Nc1nccnc1C(=O)NNC(=O)c1ccc(OC(F)(F)F)cc1 1857639084 DMKMNMKYTHHMAA-UHFFFAOYSA-N 341.249 1.032 50 1 EDGF CN(C)c1ccc([C@@H]2C(C#N)=C(N)N=C3SC(=S)NN32)cc1 1857760298 VUJPCCOLZVFOBF-LLVKDONJSA-N 330.442 1.695 50 1 EDGF O=C1NC(=O)[C@@]2(CCc3ccc(N(CCCl)CCCl)cc32)N1 1763000 SLOOKLJYJCGNRB-HNNXBMFYSA-N 342.226 1.952 50 1 EDGF O=C(N[C@H](C(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl 238783373 SEZBVTIQDOOPGL-JGVFFNPUSA-N 337.115 1.001 50 1 EDGF CN1CCc2cn(C)nc2[C@]1(CCl)c1ccc2c(c1)oc(=O)n2C 963954186 HLTXYMMFYSWJKI-KRWDZBQOSA-N 346.818 1.835 50 1 EDGF COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 27721191 UBLXRAOSPHVJCU-WTLGNFPFSA-N 327.380 1.214 50 1 EDGF CN(C)CCSSCCNC(=O)[C@](C)(O)c1ccccc1 618009540 ZLSIQSHEYGYNKQ-OAHLLOKOSA-N 328.503 1.953 50 1 EDGF O=C(O)[C@@H]1CS[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)CCl 71317654 HQMOHMDTJSYPER-GXSJLCMTSA-N 330.749 1.861 50 1 EDGF O=C1C=C/C(=C\NNC(=O)CCC(=O)Nc2ccc(F)cc2)C(O)=C1 13122761 DXUDWHSFBWJDNH-ZHACJKMWSA-N 345.330 1.630 50 3 EDGF COC1=CC=C/C(=C\NNC(=O)c2cc(-c3cccn3C)n[nH]2)C1=O 13124112 CFHXPTYGQKWXJN-ZHACJKMWSA-N 339.355 1.203 50 3 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](OO)C(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@H]12 2356611304 RRKXQZYCHYEZHU-YKMGDMILSA-N 340.372 1.445 50 1 EDGF CCCC(=O)O[C@@H]1C2=C(C=O)[C@]34C[C@@]3(CC2=CC1(C)C)C(=O)O[C@H]4O 2356705659 YUHHFGZKLBFAJS-JZGRTCEGSA-N 346.379 1.815 50 1 EDGF CC1=NC=C(CO)/C(=C/NNC(=O)c2cc3c(s2)CCCC3)C1=O 38209060 ZTJGZTXFNKLKOR-JYRVWZFOSA-N 345.424 1.665 50 3 EDGF CCOc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1 96929435 CBAHCVGIETUABN-CAOOACKPSA-N 331.332 1.649 50 1 EDGF CN1CCN(c2ccc3nc(C(C)(C)NC(=O)CCl)[nH]c3c2)CC1 587009503 ISWVIAUNTXOCQJ-UHFFFAOYSA-N 349.866 1.905 50 1 EDGF O=C(C(Cl)=C(N1CCOCC1)N1CCOCC1)C(Cl)Cl 1856744 SRZSSNFOUGIOKB-UHFFFAOYSA-N 343.638 1.432 50 1 EDGF Cc1csc2ncn(CC(=O)N/N=C/c3ccccc3O)c(=O)c12 73138153 WPQXUDCDTJBTFC-NGYBGAFCSA-N 342.380 1.622 50 1 EDGF O=C(CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-])NO 209731852 RBXIZMHEEDPHPZ-LFIBNONCSA-N 336.348 1.891 50 1 EDGF COc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1OC 95808984 MBMZKJFDEVPCMM-VCHYOVAHSA-N 343.339 1.587 50 1 EDGF O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(C(=O)O)cc21 72181145 WSPUEDKIBXJSQD-UHFFFAOYSA-N 339.307 1.106 50 1 EDGF CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=C(C#N)C#N)S1 103224689 UYDGNPRQYACAKQ-UHFFFAOYSA-N 347.381 1.048 50 1 EDGF C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(Cl)cc1Cl 299844907 MQQSBDNUPYPDOG-SNVBAGLBSA-N 349.030 1.689 50 1 EDGF O=C(N/N=C/c1cccnc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 355918 HSDKIVYGSYGNGY-REZTVBANSA-N 340.299 1.592 50 3 EDGF O=C(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1 195260660 UDUXTSXTXMPHMF-UHFFFAOYSA-N 327.170 1.891 50 1 EDGF CC(C)(C)c1ccc(OCC(=O)Nc2cc(B(O)O)ccc2O)cc1 170124805 KBHLRVXJKQXSEP-UHFFFAOYSA-N 343.188 1.387 50 1 EDGF COc1ccc2c(c1)[C@](C)(c1ccc(B(O)O)c(F)c1)N[C@H]1CC[C@H]21 962996217 OIJXUTGCJOHFSY-CCKFTAQKSA-N 341.191 1.627 50 1 EDGF CC1=NN=C(C(=O)N/N=C\c2ccccc2Cl)/C1=N\NN(C)C 100613405 QFUIXBZKWWKLBZ-KOBYWENMSA-N 333.783 1.043 50 1 EDGF C[C@H](Br)C(=O)Nc1ccc(F)c(C(=O)NC(N)=O)c1 40428906 OJRWVURHWHCORB-YFKPBYRVSA-N 332.129 1.356 50 1 EDGF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2ccnc(CCl)n2)c1O 587941618 WTHXANYDVKGPHM-SSDOTTSWSA-N 341.707 1.060 50 1 EDGF COc1ccc(COC(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1 13556316 ADDMQOLIMVXIHO-UFWORHAWSA-N 345.355 1.857 50 1 EDGF COC1=C/C(=C/NNC(=O)/C(=C/c2ccccc2)CCO)C=CC1=O 13119102 HVJOTDMWPLOHPP-BUMSEXPSSA-N 340.379 1.626 50 3 EDGF C[C@]1(C(=O)O)[C@@H](C(=O)NNC(=O)Cc2ccccc2)[C@@H]2C=C[C@H]1C2 13152845 PABRTHCETSBUHF-ZFHGCVPZSA-N 328.368 1.290 50 1 EDGF N=C1N=NC(N)=C1NNc1sc2c(c1C(=O)NN)CCCCC2 1857641669 BGNBJAMUOVUXOW-UHFFFAOYSA-N 334.409 1.108 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2nn[nH]c2c1 618008153 SLWLXRSQAWQMQT-UHFFFAOYSA-N 325.463 1.631 50 1 EDGF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])O[C@H]1CCl 299814090 VNMVMSNEBWXPTI-MJDLHHQISA-N 349.727 1.056 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](NC(=O)C(C)C)[C@H](O)[C@H]12 2356422864 WBVFVTLURIXLLJ-WCXIOVBPSA-N 347.411 1.451 50 1 EDGF NNC(=O)CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 103248286 GSSJAPIMKPXPGI-UHFFFAOYSA-N 333.823 1.390 50 1 EDGF COBN1CC[C@@H](Cl)[C@H]1COCc1ccc(C(=O)OC)s1 2356705131 WSWUAZWVLVOSOZ-GHMZBOCLSA-N 331.630 1.646 50 1 EDGF C=C[C@@H]1C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C=O 2356724935 DHRLAYQPKMQHNW-YXMSTPNBSA-N 332.352 1.122 50 1 EDGF N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(-c2nn[nH]n2)c1 1772574403 HGQVGXMNRILLFR-AWEZNQCLSA-N 334.339 1.681 50 1 EDGF CN([C@@H]1CCN(c2ncnc3[nH]ccc23)C1)[C@H]1NC(C#N)=CS1 1772652191 ZCYLZFOHMVLJNQ-IAQYHMDHSA-N 327.417 1.453 50 1 EDGF Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 96927653 JGKCFOMRPLFSNI-GIDUJCDVSA-N 332.276 1.158 50 1 EDGF N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2nn[nH]n2)cc1 1772631185 LMQLKVZHTLWWKA-CQSZACIVSA-N 334.339 1.681 50 1 EDGF CC1=NN(CC(=O)N/N=C(\C)c2ccc([N+](=O)[O-])cc2)C(=O)CC1 103221521 YIYQFCQYZDTSHC-LFIBNONCSA-N 331.332 1.433 50 1 EDGF C=C(C=O)[C@H]1C[C@H](OC(=O)C=Cc2ccc(O)cc2)C(CO)=C1C=O 2356511432 IOKUHHOVWITKLG-QAPCUYQASA-N 342.347 1.580 50 1 EDGF O=C1C(COCCBr)=CS(=O)(=O)c2ccccc21 27981762 LNWWOJQJPARHAM-UHFFFAOYSA-N 331.187 1.952 50 1 EDGF CO[C@@H]1O[C@H](Cn2cc(CCCCl)nn2)[C@H]2OC(C)(C)O[C@@H]12 45365460 FMRQYTUGLJLQTH-FDYHWXHSSA-N 331.800 1.341 50 1 EDGF C=C(C)C(=O)O[C@@H]1C=C(C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21 2356439775 CCWGXWKAXMNGSZ-QZWWFDLISA-N 346.379 1.798 50 1 EDGF CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H](CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O 105481925 VNMVMSNEBWXPTI-KNZXXDILSA-N 349.727 1.056 50 1 EDGF COc1ccc2c(c1)O[C@H]1C=C(N)C(C#N)=C(N)[C@H]1[C@H]2C(C#N)C#N 195086486 OOSIWLZLZMAYEF-YESZJQIVSA-N 333.351 1.412 50 1 EDGF O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1 263620870 OYQFTVWCICJGMS-VOTSOKGWSA-N 325.324 1.074 50 1 EDGF in-vitro N#C/C(C(=O)Nc1nccs1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1 1857613460 XUGMPWASVMSZDW-YFHOEESVSA-N 347.312 1.295 50 1 EDGF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1 587163718 NUAXOJMSKVFLHG-HNNXBMFYSA-N 327.363 1.957 50 1 EDGF C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(C)c1=O 13473644 FVAZHKWDYPFKQL-UHFFFAOYSA-N 344.802 1.989 50 1 EDGF COc1ccc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1O 103275146 AYCNQDCXBDEDMA-KGLIPLIRSA-N 347.758 1.632 50 1 EDGF COC(=O)[C@H](Cl)[C@@]1(C(F)F)NCCc2c(C(=O)O)cccc21 963125272 SPHJCEFPDNZDBW-HZMBPMFUSA-N 333.718 1.771 50 1 EDGF O=C/C=C/c1ccc2c(/C=C/CO)c(O)c(O)c(O)c2c(=O)c1O 85637615 DGZLOXRFKKMNBH-ZPUQHVIOSA-N 330.292 1.240 50 1 EDGF NC(=O)N/N=C\c1ccccc1OCc1ccc2no[n+]([O-])c2c1 299835434 VWBBZIUDVIULIM-IUXPMGMMSA-N 327.300 1.042 50 1 EDGF CC[C@@H](C)[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28232983 HQCGVGTZCIQTKY-BDAKNGLRSA-N 327.212 1.688 50 1 EDGF CCOC(=O)[C@]1(/C(C#N)=C/N(C)C)NCCc2nc3ccccn3c21 962982750 JZQQOMFPFGCZNI-QFQMRYFISA-N 339.399 1.207 50 1 EDGF O=C(N[C@H](CO)[C@H](F)c1ccccc1[N+](=O)[O-])C(Cl)Cl 26572619 MNTQDPIBNUTSCZ-VXNVDRBHSA-N 325.123 1.886 50 1 EDGF CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2CC(=O)S[S@]2=O)O1 35034092 FHSRWNYYJGRNNB-JNWWQWOZSA-N 336.431 1.354 50 1 EDGF C[C@@](O)(/C=C/Br)[C@@H]1C[C@@H](Br)[C@](C)(O)CO1 139337056 UXIOBFWKWPDFRW-YEBTWRFZSA-N 344.043 1.949 50 1 EDGF O=C(N/N=C/CCC/C=N/NC(=O)c1ccncc1)c1ccncc1 1857773624 CCFFKKCDMALTJG-IYJUZEOBSA-N 338.371 1.778 50 1 EDGF O=C(N/N=C/c1cc(O)ccc1O)c1c[nH]c2c(F)cccc2c1=O 653873346 GPHITGDCKZGGSU-IFRROFPPSA-N 341.298 1.842 50 1 EDGF COc1ccc(C(=O)N[C@@H](C)C(=O)N/N=C/c2ccccc2)cc1 45338745 LJSIXNOCTIVREX-HCZVKUGISA-N 325.368 1.964 50 1 EDGF C=CCN1N=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](Cl)C1=O 587423723 YTVGIPBCSYHNHZ-XQAQDONZSA-N 346.770 1.803 50 1 EDGF O=C/C=C\c1ccc2c(/C=C\CO)c(O)c(O)c(O)c2c(=O)c1O 169413089 DGZLOXRFKKMNBH-CCAGOZQPSA-N 330.292 1.240 50 1 EDGF N[C@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1 170188860 BAKHNESOOOCXTE-SFHVURJKSA-N 348.252 1.324 50 1 EDGF O=CNNC(=O)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])s3)nc2c1 66156996 AMONRPKUAWYVIG-UHFFFAOYSA-N 331.313 1.590 50 1 EDGF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)NN)cc2[nH]1 587094987 XKSFWHBYGCTTLE-LURJTMIESA-N 329.282 1.296 50 1 EDGF CN1[C@H]([C@@H]2CSS[C@@H]2O)CC[C@@H]1[C@H]1SSC[C@H]1O 2356402847 SBYCIEUURHCWSF-LVGGVBNSSA-N 325.546 1.903 50 1 EDGF COc1cccc2c3c(cnc12)CCN[C@@H]3c1cccc(B(O)O)c1C 963071078 VPWHMPYDXSDLFM-HXUWFJFHSA-N 348.211 1.467 50 1 EDGF O=C(NNS(=O)(=O)c1ccccc1)c1ccc2ncccc2c1 34053177 YPRPLJAGGWUKMX-UHFFFAOYSA-N 327.365 1.858 50 1 EDGF in-vivo O=C(N/N=C/c1ccncc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O 1857632964 XJOYMYFQENBDSV-GIJQJNRQSA-N 338.279 1.860 50 1 EDGF CC(C)CO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCl)nn2)O1 169353697 NWIPSLSBSGSKGW-CABCVRRESA-N 327.812 1.972 50 1 EDGF COC(=O)C(=O)[C@H](Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417208 JRDNTXKIGCKJHW-OELKAKTESA-N 338.743 1.551 50 1 EDGF COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@]4(O)[C@@H](C2)N(C)CC[C@]314 253712258 UBLXRAOSPHVJCU-OHQAAIJDSA-N 327.380 1.214 50 1 EDGF CC[C@@H](C)[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28232973 HQCGVGTZCIQTKY-RKDXNWHRSA-N 327.212 1.688 50 1 EDGF CO[C@@H]1O[C@H](CBr)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O 253691753 WDQBENFRZAQULG-WTPMCQDGSA-N 337.210 1.558 50 1 EDGF CO[C@@H]1O[C@H](CBr)[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]1O 253691748 WDQBENFRZAQULG-LDMBFOFVSA-N 337.210 1.558 50 1 EDGF COc1ccc(Cl)cc1C#Cc1c(C)nn(CC(=O)NN)c1C 587902873 RBAAIGNAVDKZLY-UHFFFAOYSA-N 332.791 1.552 50 1 EDGF CCCCCCCCCN1[C@@H](CO)[C@H](O)[C@H](O)[C@@H](O)[C@H]1CCl 169321444 ZVYIVMPDODRHKF-OLMNGRFOSA-N 337.888 1.104 50 1 EDGF O=C(NN=Cc1ccco1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 263591052 RDVGQQSJAPGAMX-UHFFFAOYSA-N 336.691 1.930 50 3 EDGF COc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1 1857554445 ONXNGHVWQQTRFQ-UHFFFAOYSA-N 341.275 1.956 50 1 EDGF CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccncc1 4075241 OWSWUKCWKBBHJN-OAHLLOKOSA-N 328.397 1.585 50 1 EDGF COc1cc(O)c2c(=O)oc(C[C@H](O)[C@@H](Cl)[C@H](C)O)cc2c1 2356800104 PRKBXQUVGDYJDD-FMCKTDMXSA-N 328.748 1.399 50 1 EDGF CC1(C)CC(NC(=O)NP(=O)(N2CC2)N2CC2)CC(C)(C)N1O 43800032 SANXRQNNWCDGGX-UHFFFAOYSA-N 345.384 1.436 50 1 EDGF CCCCSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 40894599 ZDWJPULFAWBBTQ-GRYCIOLGSA-N 346.474 1.675 50 1 EDGF O=C1C=C/C(=C\NNC(=O)CN2CCCc3ccccc32)C(O)=C1 13126243 HDWRAHKDPCGOSI-SDNWHVSQSA-N 325.368 1.525 50 3 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](NC(=O)C(C)C)[C@H](O)[C@@H]12 2356422862 WBVFVTLURIXLLJ-LTIDMASMSA-N 347.411 1.451 50 1 EDGF COc1cc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)ccc1O 95808964 NUUSVXFMKNRTAW-RQZCQDPDSA-N 329.312 1.284 50 1 EDGF COc1cc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)ccc1O 103296974 WDNXWWDDBOSRJI-KGLIPLIRSA-N 347.758 1.632 50 1 EDGF O=C(N[C@@H](CO)[C@@H](F)c1ccccc1[N+](=O)[O-])C(Cl)Cl 26572616 MNTQDPIBNUTSCZ-CBAPKCEASA-N 325.123 1.886 50 1 EDGF C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@H]1C[C@@H](O)[C@]2(C)O 169364205 DMDOMJXCFXRIQQ-JZYAIQKZSA-N 342.413 1.071 50 1 EDGF CC(=O)Nc1cccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1 169336630 AHHKAGUJIJRLCS-WYMLVPIESA-N 346.295 1.311 50 1 EDGF C=C1C(=O)O[C@@H]2CCC(C=O)=CC=C[C@H](COC=O)[C@H](OC(C)=O)[C@H]12 2356708914 HPTCYZPNJHPPDI-VQHPVUNQSA-N 348.351 1.280 50 1 EDGF O=C(N[C@@H](CO)[C@H](F)c1cccc([N+](=O)[O-])c1)C(Cl)Cl 26575222 DSPKWLGLTVVXHI-DTWKUNHWSA-N 325.123 1.886 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2c(c1)CC(=O)N2 618017509 LUKXIUCNWCUDPL-UHFFFAOYSA-N 339.486 1.854 50 1 EDGF CCOC1=C/C(=C/NNC(=O)c2ccc(C)nc2)C=C([N+](=O)[O-])C1=O 13940045 KYQDUCQIYXWANS-DHZHZOJOSA-N 344.327 1.172 50 3 EDGF CC[C@@H]1C=C2C(=O)OC(=O)[C@]2(C)CC2=C(C(=O)OC2=O)[C@H](O)[C@@H]1CC 2356454725 VERYNZFRBNJXKD-RBMGOAOLSA-N 348.351 1.200 50 1 EDGF CC=C(C=O)CO[C@@H]1CCN2C[C@H]3C[C@@H](CN4C=CC(=O)C[C@@H]34)[C@@H]2C1 2356474158 FRCJDNPHAUAUCD-PPLKHSGQSA-N 344.455 1.788 50 1 EDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(COC(C)=O)CC[C@@H]1OO 2356495439 SANZOWBUBFMKRE-VGWMRTNUSA-N 338.356 1.533 50 1 EDGF CCC[C@@H]1CC2=C(C[C@@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O 2356791222 IMOTZZLPDHXYPM-NXEZZACHSA-N 331.368 1.946 50 1 EDGF CNC(=O)NC(=O)c1cccc(NC(=O)[C@@H](C)Br)c1 40847802 OIRPQUQFLQTRDZ-SSDOTTSWSA-N 328.166 1.478 50 1 EDGF CN(C)c1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)cc1 95808963 PNGLSOYIDWTAIP-WOJGMQOQSA-N 326.356 1.636 50 1 EDGF COc1ccc(C(=O)NNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 299830837 PXLUMIZQBHDQIC-YCRREMRBSA-N 328.324 1.581 50 1 EDGF Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(F)cc1 72118623 PRDJYAVJXLUEHP-RQZCQDPDSA-N 328.307 1.958 50 1 EDGF O=C1[C@H](Cl)[C@H](c2ccccc2O)N1n1cnc2ccccc2c1=O 1632086 CHXUHSDBJMLMFR-CABCVRRESA-N 341.754 1.929 50 1 EDGF O=C(NN1C(=O)[C@@H](Cl)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1 103296977 ONOBLAOHBFRMOR-QWHCGFSZSA-N 346.730 1.826 50 1 EDGF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(=O)NN 587864291 JCKMFYOOZJRRTQ-UHFFFAOYSA-N 342.277 1.598 50 1 EDGF COC(=O)[C@]1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21 222281954 VWSIAIDFEKNQNE-FFGBVPRKSA-N 327.336 1.673 50 1 EDGF C=CCN1N=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](Cl)C1=O 587380398 DQPDZSXNCZHBIC-GOEBONIOSA-N 333.775 1.903 50 1 EDGF COc1c(B(O)O)cc(F)cc1[C@@H]1NCCc2cccc(Cl)c21 963389917 DQIPTFWJRITNFI-HNNXBMFYSA-N 335.571 1.403 50 1 EDGF COc1cc(C)nc(NC(=O)NCCSSCCN(C)C)n1 618007661 KCQTYFZLNONVBF-UHFFFAOYSA-N 345.494 1.858 50 1 EDGF C[C@](O)(C=CBr)[C@@H]1C[C@@H](Br)[C@](C)(O)CO1 2356453322 UXIOBFWKWPDFRW-XFWSIPNHSA-N 344.043 1.949 50 1 EDGF N#CC1=C(N)N2C(=O)CSC2=C(C#N)[C@@H]1c1ccc2c(c1)OCO2 45300808 RVXOZOKAFINIBS-CQSZACIVSA-N 338.348 1.517 50 1 EDGF CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 62233513 QKGYKPDKVJSTLU-GZTJUZNOSA-N 336.392 1.364 50 1 EDGF O=C(CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-])NO 95808891 SXDLRJBXBGGECP-OQLLNIDSSA-N 338.320 1.206 50 1 EDGF C=C(C)C(=O)O[C@@H]1C/C(C=O)=C\CCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 13337997 WUHOVZVCQSCCNU-CIZMCDNKSA-N 346.379 1.798 50 1 EDGF C=C1C(=O)O[C@@H]2CCC(C=O)=CC=C[C@H](COC=O)[C@@H](OC(C)=O)[C@H]12 2356708913 HPTCYZPNJHPPDI-QBPKDAKJSA-N 348.351 1.280 50 1 EDGF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H]1OO 2356495438 SANZOWBUBFMKRE-JONQDZQNSA-N 338.356 1.533 50 1 EDGF CN(C)CCSSCCNC(=O)c1ccc2c(c1)nnn2C 618011804 POCOTVULZMJRQQ-UHFFFAOYSA-N 339.490 1.641 50 1 EDGF CC1=C(NNc2sc3c(c2C(=O)NN)CCCCC3)C(=O)N=N1 1857755113 GBUDMEKIKBBWQG-UHFFFAOYSA-N 334.405 1.761 50 1 EDGF NNC(=O)c1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2c1 586967959 HVQYGQNKAUJQJU-UHFFFAOYSA-N 343.368 1.405 50 1 EDGF CCOc1cccc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1 15905793 PELCXBGISVDAOO-DRABBMOASA-N 344.367 1.369 50 1 EDGF C/C(NNC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C)=C1/C=CC=CC1=O 104005790 JTIKCGADKANRTE-AUWXEVLLSA-N 345.359 1.559 50 3 EDGF CC(=O)O[C@@H]1C[C@H]2[C@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@@H]4O[C@]1(C)OO[C@]423 44388470 IAJRWQMERPCPBO-XDHUWIOYSA-N 340.372 1.937 50 1 EDGF N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC2)o1 13825550 XLRRYRJJRDMOHP-UHFFFAOYSA-N 340.431 1.129 50 1 EDGF COc1ccc(/C(C)=N\NC(=O)CNC(=O)/C=C\c2ccco2)cc1 15961392 BJAUFAVTIGZQNT-VRKJTAHCSA-N 341.367 1.958 50 1 EDGF O=C(CCCCCC(=O)N/N=C/c1ccc(-n2ccnc2)cc1)NO 62233533 MZMVTMXONHARQJ-XDHOZWIPSA-N 343.387 1.778 50 1 EDGF O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cnn(-c2ccccc2)c1 73295979 XFFRWDCNRXQMFT-GIJQJNRQSA-N 348.322 1.411 50 1 EDGF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(O)C=C[C@@](C)(OO)[C@H]21 85929705 FGWQLELTAIGUHG-FGKYSUEKSA-N 336.340 1.141 50 1 EDGF CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@@H](Br)[C@H](C)N12 2356801685 RQFXRRLROMYGEE-VGSLSFOHSA-N 343.221 1.080 50 1 EDGF NNC(=O)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025244 JWSKMSZNBAGSSY-UHFFFAOYSA-N 338.443 1.599 50 1 EDGF Cc1csc(NC(=O)[C@H](Cc2ccco2)NC(=O)CCl)n1 35941727 VPAIKLAFTQFZMI-JTQLQIEISA-N 327.793 1.949 50 1 EDGF CO[C@@H]1O[C@H](CBr)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O 253691750 WDQBENFRZAQULG-RMPHRYRLSA-N 337.210 1.558 50 1 EDGF NNC(=O)c1ccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587154733 GGUWSOFMSAOFDC-DIFFPNOSSA-N 325.347 1.647 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12 2356376693 YAVQKFOMLWQFEM-NCOADZHNSA-N 348.395 1.878 50 1 EDGF O=C(N/N=C/CCC/C=N/NC(=O)c1ccco1)c1ccncc1 1857775126 PVHAPMWGKDPAEE-GCBPPVMSSA-N 327.344 1.976 50 1 EDGF O=C(NO)c1cccc(C(=O)N/N=C/c2ccc3c(c2)CCO3)c1 95808817 VAZCWYCSRIQHRC-VCHYOVAHSA-N 325.324 1.504 50 1 EDGF COc1cc(/C=C\c2nc3ccc(C(=O)NN)cc3[nH]2)cc(O)c1O 587785050 HTNGPRFDHXAKGV-DJWKRKHSSA-N 340.339 1.757 50 1 EDGF N#CC1=C(N)[C@H]2Cc3cc(O)c([C@@H]4COCCO4)cc3O[C@@H]2CC1=N 169718728 WGBIXNYWULDFON-JECHBYEQSA-N 341.367 1.560 50 1 EDGF CC1(C)[C@H](Br)[C@H](O)C[C@]2(CO2)[C@]12CCC(=O)[C@H]1O[C@@H]12 2356796894 NPINTMJCJIMFCQ-JFZYHPACSA-N 331.206 1.426 50 1 EDGF CC(C)COc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N 1857582747 JYVSKONCRLMYAU-UHFFFAOYSA-N 327.344 1.359 50 1 EDGF CNC(=O)NC(=O)c1cccc(NC(=O)[C@H](C)Br)c1 40847800 OIRPQUQFLQTRDZ-ZETCQYMHSA-N 328.166 1.478 50 1 EDGF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(F)c(B(O)O)c1 963641442 XDMHQDJOYHKIGF-MGNBDDOMSA-N 345.179 1.146 50 1 EDGF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@@H](OC(=O)C(C)C)[C@@H]12 2356677823 JYFDFSIQZOGREB-BRWVUGGUSA-N 348.395 1.880 50 1 EDGF CC(=O)O[C@@H]1[C@H](CCl)O[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17192803 VNMVMSNEBWXPTI-MTVMDMGHSA-N 349.727 1.056 50 1 EDGF Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccccc1F 17516824 NAJITKWGNYAKDL-UHFFFAOYSA-N 337.336 1.704 50 1 EDGF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H](O)[C@@H](Cl)CCN21 2356391085 PQDKGJMNGJEHQN-QEOLJSOUSA-N 327.852 1.436 50 1 EDGF N#C/C(C(=O)N1CCCCC1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1 1857618092 AKIKPBKNKXYPEE-RAXLEYEMSA-N 332.316 1.212 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](OO)C(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356611302 RRKXQZYCHYEZHU-KUEGHVDPSA-N 340.372 1.445 50 1 EDGF Cc1nnsc1C(=O)NNC(=S)Nc1cc(F)ccc1F 73129678 QEYFLALTPQUHBE-UHFFFAOYSA-N 329.357 1.756 50 1 EDGF N#C/C(=C\c1ccc(C(=O)N2CCOCC2)cc1)C(=O)NC1CC1 82155664 KTCKBRUFUMAELK-RVDMUPIBSA-N 325.368 1.345 50 1 EDGF C=C(C)C(=O)O[C@@H]1CC(C=O)=CCCC(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12 2356433852 WUHOVZVCQSCCNU-LTIDMASMSA-N 346.379 1.798 50 1 EDGF COc1ccc(/C=C(/C#N)C(=O)Nc2ccc3c(c2)=NC(=O)N=3)cc1 214257039 ABNZMFRSDXUNJP-WQLSENKSSA-N 332.319 1.614 50 1 EDGF COc1ccc2c(c1)[C@@H](C(C#N)C#N)[C@@H]1C(N)=C(C#N)C(=N)C[C@@H]1O2 34804469 PJEOCYBRQUOHCH-GVDBMIGSSA-N 333.351 1.979 50 1 EDGF CC(=O)O[C@@H]1[C@H](N=[N+]=[N-])O[C@@H](CCl)[C@H](OC(C)=O)[C@H]1OC(C)=O 17192806 VNMVMSNEBWXPTI-HHHUOAJASA-N 349.727 1.056 50 1 EDGF C1CC2(CCO1)OOC1(CCOCC1)OOC1(CCOCC1)OO2 49867764 VRYSBGZBTXZCFO-UHFFFAOYSA-N 348.348 1.365 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]3[C@@](OO)(C=C[C@@]3(C)O)C(=C)C[C@H](OC(C)=O)[C@@H]12 85929697 YQEIZFUUAYCBQU-FGKYSUEKSA-N 336.340 1.141 50 1 EDGF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](NC(=O)C(C)C)[C@@H](O)[C@@H]12 238765866 WBVFVTLURIXLLJ-XJZCXBHUSA-N 347.411 1.451 50 1 EDGF Nc1ccc(C(=O)NN2C(=O)[C@@H](Cl)[C@H]2c2ccc(O)cc2)cc1 5581037 OOUGTKSANBNTKO-UONOGXRCSA-N 331.759 1.810 50 1 EDGF O=C(O)C(=O)N[C@@H](CSSCCc1ccccc1)C(=O)O 84670611 LLTSDDZTXNZWQW-JTQLQIEISA-N 329.399 1.265 50 1 EDGF C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2O[C@@]2(C)CC[C@H]1OO 85531468 IHYLMNWQQGXGJT-QKEJGYSESA-N 338.356 1.772 50 1 EDGF biogenic,in-vitro C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(OO)C=C[C@@](C)(O)[C@H]21 2356533864 UPPMAHKCRBJIQR-OIMURUBLSA-N 336.340 1.141 50 1 EDGF O=C1C[C@H](CBr)N1OS(=O)(=O)c1cccs1 473114345 MVXMGFTVLIHPAU-ZCFIWIBFSA-N 326.193 1.364 50 1 EDGF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](CCl)(c2cnon2)N1 963219114 CNWDHJZQYSHNQC-XJKSGUPXSA-N 344.758 1.699 50 1 EDGF COc1cc(O)c(/C=N/NC(=O)c2ccncc2)c(OC)c1[N+](=O)[O-] 256199 XARBZWHEMNGNGV-CAOOACKPSA-N 346.299 1.477 50 1 EDGF COc1ccc2c(c1)O[C@H]1C=C(N)C(C#N)=C(N)[C@@H]1[C@@H]2C(C#N)C#N 101008312 OOSIWLZLZMAYEF-BBWFWOEESA-N 333.351 1.412 50 1 EDGF C[C@H](Br)C(=O)Nc1ccc(Cl)c(C(=O)NC(N)=O)c1 40976556 BEYMHYZROSDKCK-YFKPBYRVSA-N 348.584 1.870 50 1 EDGF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCCC[C@@H]3Cl)N2C(=O)[C@@H]2CCCN12 963214799 MJLXDHQDLLEPKV-MRHIQRDNSA-N 348.834 1.544 50 1 EDGF CN(C)CCSSCCNC(=O)c1cnc2[nH]ncc2c1 621485655 DOPUJQTYCRPFLI-UHFFFAOYSA-N 325.463 1.631 50 1 EDGF C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCCl 103239054 YQXBYNPDPJTCPP-APYUEPQZSA-N 329.824 1.747 50 1 EDGF O=C(O)[C@H](CSS[C@H]1C=CC=CN1O)N[C@H]1CCCCN1O 2356840195 MOLLPMDOFMZMCC-TUAOUCFPSA-N 347.462 1.713 50 1 EDGF OB(O)c1cc(Oc2ccccc2)ccc1I 169912792 MXERPXDVDXCGHX-UHFFFAOYSA-N 339.925 1.763 50 1 EDGF NC(=O)c1cc(N(CCCl)CCCl)c(NO)cc1[N+](=O)[O-] 26568596 BILFUPIVPNALJD-UHFFFAOYSA-N 337.163 1.779 50 1 EDGF COC(=O)C(=C[C@@H]1[C@H](C(C)C)CC[C@@](O)(CCl)[C@H]1C(=O)O)CO 2356574890 SBUNCVPZQXOWKJ-VPWBDBDCSA-N 348.823 1.431 50 1 EDGF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1Br 299814445 HIBAJFZGXFZFAE-QTJJRWQNSA-N 345.189 1.596 50 1 EDGF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](CCl)(c2cnon2)N1 963219109 CNWDHJZQYSHNQC-CZUORRHYSA-N 344.758 1.699 50 1 EDGF O=C1[C@H](Cl)[C@@H](c2ccccc2O)N1n1cnc2ccccc2c1=O 1632087 CHXUHSDBJMLMFR-HUUCEWRRSA-N 341.754 1.929 50 1 EDGF C[C@@H]1CC[C@H]2CC(=O)N(CC(=O)O)[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 43397101 MHZGAEVJROPLJS-YAUNHKKPSA-N 325.361 1.519 50 1 EDGF C#CCOC[C@@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1 49055533 MVTYKCOOBXZMAH-OAHLLOKOSA-N 331.397 1.192 50 1 EDGF COC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S[C@@]1(C)CCl 473144903 FDTDXIORZYVLHT-PGLSMWOHSA-N 328.615 1.204 50 1 EDGF COc1cc(OC)c2[nH]c(CCNC(=O)CBr)nc2c1 586971666 WDHHNPCAGIFZOZ-UHFFFAOYSA-N 342.193 1.634 50 1 EDGF Cn1c(SCC(=O)NN)nc2scc(-c3ccccc3)c2c1=O 28333007 GGLOPRKHLZIYIG-UHFFFAOYSA-N 346.437 1.744 50 1 EDGF COc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)ccc1[N+](=O)[O-] 40934288 YXLJXPGLVIXNAA-VGOFMYFVSA-N 334.244 1.869 50 1 EDGF O=C(CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])s1)NO 95809041 LWUBEYYMTJNRQQ-MDWZMJQESA-N 328.350 1.562 50 1 EDGF COc1cc(O)c2c(c1)C=C([C@H](O)[C@H](O)C(Cl)Cl)O[C@H]2O 1857539361 KDXWZJYXJRDNQP-GMXVVIOVSA-N 337.155 1.288 50 1 EDGF CN(C)C(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 1857574790 VILRWUXBWBLEHX-UHFFFAOYSA-N 340.292 1.400 50 1 EDGF CCOC1=C/C(=C/NNC(=O)CCn2nc(C)cc2C)C=CC1=O 13118955 RXXPVHCYZDXKMB-SDNWHVSQSA-N 330.388 1.454 50 3 EDGF C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@H]1C[C@@H](O)[C@@]2(C)O 169364206 DMDOMJXCFXRIQQ-YMILTQATSA-N 342.413 1.071 50 1 EDGF O=C(O)c1ccccc1[C@@H]1SC[C@@H](C(=O)O)N1C(=O)CCl 71317590 PKYJPJMSYOYHEC-ONGXEEELSA-N 329.761 1.651 50 1 EDGF C=C(C)C(=O)O[C@@H]1C/C(C=O)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]21 238769030 MPDLVXQTORTGFB-CNZYAOQISA-N 346.379 1.800 50 1 EDGF CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)NO)c2)cc1 653687432 GGOMUUCAQVUHPY-WOJGMQOQSA-N 326.356 1.636 50 1 EDGF COc1cc(/C=C/c2nc3ccc(C(=O)NN)cc3[nH]2)cc(O)c1O 587785051 HTNGPRFDHXAKGV-GORDUTHDSA-N 340.339 1.757 50 1 EDGF CCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1 1857546386 UJCWSBXCKAMRCP-UHFFFAOYSA-N 338.360 1.848 50 1 EDGF O=C(CCCC[C@@H]1CCSS1)NCCOP(=O)(O)O 103229833 PEBHWCJXHFJKLU-SECBINFHSA-N 329.380 1.926 50 1 EDGF O=C(CCCCC(=O)N/N=C/c1ccc(-n2ccnc2)cc1)NO 95809393 VBOLKYHIEAJHKT-WOJGMQOQSA-N 329.360 1.388 50 1 EDGF C=C(C)C(=O)O[C@@H]1C[C@H](CO)CC/C=C(\C=O)C[C@H]2OC(=O)C(=C)[C@H]12 169363044 ZAUICCJAIJSEIZ-DGLBRPPSSA-N 348.395 1.880 50 1 EDGF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(OO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 2356546665 PPRUPTSDFXQCQO-GAENFNLHSA-N 340.372 1.301 50 1 EDGF COc1cc(/C=N/NC(=O)Nc2nnc(S)s2)ccc1O 28863623 QHSNHXYQPCGNTR-LFYBBSHMSA-N 325.375 1.697 50 1 EDGF O=C/C=C/c1ccc2c(/C=C\CO)c(O)c(O)c(O)c2c(=O)c1O 169413105 DGZLOXRFKKMNBH-TZFCGSKZSA-N 330.292 1.240 50 1 EDGF CC(=O)Nc1ccccc1C(F)(F)C(=O)NNC(=O)c1ccncc1 1857762696 WRWFHKMXYPCCFU-UHFFFAOYSA-N 348.309 1.593 50 1 EDGF CC(C)(C)c1ccc(NC(=O)NCc2ccc(B(O)O)cc2)cc1 653712999 DHAWXGSWEIZPIY-UHFFFAOYSA-N 326.205 1.986 50 1 EDGF C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C=O 2356399207 PVSVPBYWQMPACK-QTBZHGKDSA-N 348.395 1.592 50 1 EDGF O=[N+]([O-])c1nccn1C[C@H](O)CN[C@H]1CCC[C@H]1Br 26501966 OOXKRTAFTCIZHO-BBBLOLIVSA-N 333.186 1.058 50 1 EDGF NNC(=O)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1 1772632429 LSFIPRGSIXVALU-UHFFFAOYSA-N 345.237 1.342 50 1 EDGF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc(C(=O)O)c(O)n1 1857541933 CMUCBPAUEGQBBR-FPYGCLRLSA-N 343.251 1.869 50 1 EDGF N#CC1=C(N)[C@H]2Cc3ccc(OCN4CCCC4)cc3O[C@@H]2C=C1N 101008319 PJAKORCWNQLTBE-KBXCAEBGSA-N 338.411 1.631 50 1 EDGF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2SC1 26568574 IFHBKAIMUBKKHL-JOYOIKCWSA-N 347.820 1.668 50 1 EDGF O=[N+]([O-])c1nccn1C[C@H](O)CN[C@@H]1CCCC[C@@H]1Br 26501972 LOYDORKEKHOQMI-OUAUKWLOSA-N 347.213 1.448 50 1 EDGF C=C(C=O)[C@@H]1C[C@H](COC=Cc2ccc(O)cc2)[C@]2(O)CO[C@H](O)[C@H]12 2356339883 AOMCBHSTGAYWTE-VINWQNLFSA-N 346.379 1.467 50 1 EDGF O=C1[C@H]2C[C@@H](Br)C3(OCCO3)[C@H]2[C@H]2CCC[C@@H](O)[C@@H]12 221739947 PUTIJJUWCKOKKB-URIQBSJHSA-N 331.206 1.489 50 1 EDGF NNC(=O)c1ccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2c1 586925430 ZOTNLXQEFZQYRD-CMDGGOBGSA-N 342.380 1.611 50 1 EDGF COc1ccc(C(=O)NNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1 299824746 ITUIUUNKMIUAGF-ONNFQVAWSA-N 342.351 1.884 50 1 EDGF O=C(N/N=C/c1ccc(O)c(O)c1)c1c[nH]c2c(F)cccc2c1=O 653890252 FNVAHPGKFDVVOO-IFRROFPPSA-N 341.298 1.842 50 1 EDGF CNc1cc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)ccc1O 169336158 AGJNTTNTBCYKAF-ACCUITESSA-N 334.284 1.100 50 1 EDGF CC1(C)C[C@@H](NC(=O)NP(=O)(N2CC2)N2CC2)C(C)(C)N1O 43260012 JYZLRPUSXKKUKW-SNVBAGLBSA-N 331.357 1.046 50 1 EDGF Nc1c(C(=O)NN=Cc2ccco2)nnn1Cc1ccc(Cl)cc1 957608711 HHRJKGLMSLOTFT-UHFFFAOYSA-N 344.762 1.919 50 1 EDGF CC(C)c1nn(C)c2c1[C@@H](c1ccc(B(O)O)c3ccccc13)NCC2 962924242 WQYFYUMVXHJULT-HXUWFJFHSA-N 349.243 1.612 50 1 EDGF O=C(CNC(=O)c1ccc(Br)cc1)NN/C=C1/C=CC=N1 13132526 VEFSGGDMRDHCGB-WQLSENKSSA-N 349.188 1.282 50 3 EDGF NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl 6511382 XDMHQPIYBWWYIA-UHFFFAOYSA-N 335.216 1.577 50 1 EDGF CO[C@H]1O[C@@H](CBr)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 27977464 WDQBENFRZAQULG-NGDQXYMTSA-N 337.210 1.558 50 1 EDGF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34OO[C@](C)(C[C@@H]3OC(C)=O)O[C@H]4C[C@H]12 238778960 CDOHRPYTUXZGEQ-WLULCEGHSA-N 338.356 1.652 50 1 EDGF CN(C)CCSSCCC(=O)NCc1ccc2nn[nH]c2c1 618018235 WMZPFEJRYAIFQG-UHFFFAOYSA-N 339.490 1.907 50 1 EDGF O=C(CBr)NCCc1nc2ccc(CCO)cc2[nH]1 586970920 IOHAURBFAPQJAR-UHFFFAOYSA-N 326.194 1.151 50 1 EDGF NS(=O)(=O)c1ccc(NC(=O)N/N=C/c2ccccc2O)cc1 1659599 QVBXXFWCMIMOJK-CXUHLZMHSA-N 334.357 1.195 50 1 EDGF COc1cccc2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)cc1 72178948 YYGXHQKAWGAJFL-UHFFFAOYSA-N 325.324 1.416 50 1 EDGF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1B(O)O 169892252 QRZLVZGNSKRASS-WAYWQWQTSA-N 344.172 1.571 50 1 EDGF C[C@](O)(C=CBr)[C@@H]1C[C@H](Br)[C@@](C)(O)CO1 2356453323 UXIOBFWKWPDFRW-XKNYDFJKSA-N 344.043 1.949 50 1 EDGF Cc1cc(=O)oc2c3c(ccc12)C(=O)/C(=C/NCCCO)C=C3C=O 102907066 KHIVBYSPBLBNCC-FMIVXFBMSA-N 339.347 1.736 50 1 EDGF COCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OC 40897352 VYOOSKJNKHHPFQ-UHFFFAOYSA-N 347.371 1.957 50 1 EDGF CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H](O)[C@H](Cl)CCN21 2356391084 PQDKGJMNGJEHQN-IFTGGNMHSA-N 327.852 1.436 50 1 EDGF Cc1ccc(C(=O)NN/C=C2\C=C(Br)C=CC2=O)cn1 13126476 IJLLORICIISNLP-DHZHZOJOSA-N 334.173 1.926 50 3 EDGF CN(C)S(=O)(=O)c1cccc(C(=O)N/N=C\c2ccccc2)c1 136931575 XZGMJXCFRMGMDQ-ATVHPVEESA-N 331.397 1.701 50 3 EDGF C=C1C(=O)O[C@H]2C=C(COC(C)=O)CC[C@@H](OO)C(=C)C[C@H](O)[C@H]12 2356495436 SANZOWBUBFMKRE-FZKCQIBNSA-N 338.356 1.533 50 1 EDGF CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@H](Br)[C@@H](C)N12 2356801683 RQFXRRLROMYGEE-HKSFMPNISA-N 343.221 1.080 50 1 EDGF CC(C)C[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl 28233882 IIUYTILLVHWNOR-SECBINFHSA-N 327.212 1.688 50 1 EDGF C=C1C(=O)O[C@@H]2CC/C(C=O)=C\C=C/[C@H](COC=O)[C@H](OC(C)=O)[C@@H]12 95486288 HPTCYZPNJHPPDI-PGUSFZQGSA-N 348.351 1.280 50 1 EDGF biogenic,in-vitro COC(=O)[C@]1([C@@H](C)Br)NCCc2c1c(C(C)C)nn2C 962912851 AWJXTHQBFPVTFD-YMTOWFKASA-N 344.253 1.841 50 1 EDGF C=C[C@]1(C)C[C@H](OC(=O)[C@@H](C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O 238744904 PVSVPBYWQMPACK-FDQPTFEASA-N 348.395 1.592 50 1 EDGF O=C(CNC(=O)c1cccc(Br)c1)NN/C=C1/C=CC=N1 13132527 VZLWOHFHFGPWFI-WQLSENKSSA-N 349.188 1.282 50 3 EDGF COc1cc(/C=C/C(=O)Nc2ccc(CC(=O)NN)cc2)ccc1O 1857551879 QWPLWKBEPSFENZ-WEVVVXLNSA-N 341.367 1.585 50 1 EDGF Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1 299833887 AODKJENAMZSCQJ-UHFFFAOYSA-N 348.275 1.308 50 1 EDGF C/C(=N\NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1 13139536 HYFNZMWEZPPLLE-LZYBPNLTSA-N 331.284 1.866 50 1 EDGF CC1(C)CC(=O)C2=C(O1)[C@H](Cl)[C@]1(O)C[C@@H](C(C)(C)O)O[C@@H]1C2 2356667458 MXWYBIVSOJBCAK-IZBNFRDHSA-N 330.808 1.679 50 1 EDGF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C=C[C@@](C)(OO)[C@@H]21 2356410765 RBTASFJHBXTVBL-FNEMGZNUSA-N 336.340 1.141 50 1 EDGF C[C@]1(C(=O)O)[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NNC(=O)Cc1ccccc1 195235629 PABRTHCETSBUHF-GGKPKWOWSA-N 328.368 1.290 50 1 EDGF CC(=O)c1ccc(N2C[C@H](CNC(=O)CSC#N)OC2=O)cc1 11524499 CTGDANKJSNRZKY-ZDUSSCGKSA-N 333.369 1.545 50 1 EDGF O=C(CCC(=O)NN/C=C1\C=CC=CC1=O)NCc1ccccc1 13130133 JKCCIGHBHQVNKU-FYWRMAATSA-N 325.368 1.283 50 3 EDGF CCC[C@@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O 2356791227 IMOTZZLPDHXYPM-VHSXEESVSA-N 331.368 1.946 50 1 EDGF CCc1cc(O)nc(SCc2nc3ccc(C(=O)NN)cc3[nH]2)n1 586967065 TXRNEVQRZRBJTD-UHFFFAOYSA-N 344.400 1.517 50 1 EDGF O=C(CN1CCc2sccc2C1)N/N=C/c1ccc(O)c(O)c1 103239001 RANZCOQODWIMSV-CAOOACKPSA-N 331.397 1.668 50 1 EDGF CCOC1=C/C(=C/NNC(=O)[C@@H](OC)c2ccccc2)C=CC1=O 13124277 DMNPLXMLHQOXIO-UJGDBWEASA-N 328.368 1.938 50 3 EDGF ClC[C@@H]1[C@@H]2CO[C@H]3[C@H]2O[C@H]1[C@H]3n1cnc2c(Cl)ncnc21 253806844 PZINYYKWHIJVBI-SBGSGKLMSA-N 327.171 1.672 50 1 EDGF OB(O)c1csc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1 963114894 XZIGGAOSAKBIIL-CYBMUJFWSA-N 328.029 1.970 50 1 EDGF CCN1N=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](Cl)C1=O 587423384 XPIIIIRIDCDWEG-QSGSBWRWSA-N 334.759 1.637 50 1 EDGF COC(=O)C[C@@H]1OO[C@](CCC[C@@H]2O[C@@H]2C(C)=O)(OC)C[C@@H]1C 2356406859 IQLOXAHEJWZPND-SERXHIIQSA-N 330.377 1.776 50 1 EDGF C=CC[C@]1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21 222282779 SPTMQRZXEWVYFQ-IKLXKRTCSA-N 327.336 1.716 50 1 EDGF CCOC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 96922491 SFMKJMJUHPQYSO-UHFFFAOYSA-N 330.768 1.358 50 1 EDGF CC=C(C=O)CO[C@@H]1CCN2C[C@H]3C[C@@H](CN4C=CC(=O)C[C@H]34)[C@@H]2C1 2356474156 FRCJDNPHAUAUCD-LHDHZVESSA-N 344.455 1.788 50 1 EDGF NNC(=O)c1ccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2c1 587051269 BQTYHCVTTVDORA-LLVKDONJSA-N 345.790 1.768 50 1 EDGF COC(=O)[C@]1(CBr)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413992 JPELNMKTQSOEDP-YMTOWFKASA-N 341.157 1.749 50 1 EDGF CCn1ncc([C@@]2(CCl)NCCc3ccc(C(=O)N(C)C)cc32)n1 962934145 VCFCYRNYVQXQPS-KRWDZBQOSA-N 347.850 1.628 50 1 EDGF COc1ccc(CC(=O)N/N=C2\C(=O)Nc3c(C)ccc(C)c32)cn1 72182477 TXXYXHGTGOAGLN-UHFFFAOYSA-N 338.367 1.722 50 1 EDGF COc1ccc2c(c1)[C@H](C(C#N)C#N)[C@@H]1C(N)=C(C#N)C(N)=C[C@H]1O2 195081028 PRVKGVDOMFQGMV-IXDOHACOSA-N 333.351 1.412 50 1 EDGF