smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)NCCc1ccccc1 2356374708 CSCIGYJRIGQQJI-UKRRQHHQSA-N 333.432 1.142 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@H](O)[C@H](C)[C@H]3O 2356422673 RJFZDOXRXVVKBY-WRRMYOQUSA-N 342.347 1.690 0 1 EDAF CCNCc1nn2c(=O)c3cnn(-c4ccccc4)c3nc2s1 103219975 PJIQBKFIHMYUOT-UHFFFAOYSA-N 326.385 1.599 0 1 EDAF Cc1nc2nc(NCc3ccc(Cl)cc3)nn2c(O)c1CCO 100695270 VPDGHNSRPCTMSN-UHFFFAOYSA-N 333.779 1.939 0 1 EDAF COc1ccc2c(c1)c(CCNC(C)=O)cn2CN1CCOCC1 64559506 UYHFUPXGYBKUIG-UHFFFAOYSA-N 331.416 1.618 0 1 EDAF O=C1C(O)=C(c2cc(OCc3ccc(F)cc3)ncn2)CN1CCO 28649607 IBCOWZSHLXNUIH-UHFFFAOYSA-N 345.330 1.298 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](CN)C3)cc21 27518732 BAWJTQWTEJOBTP-SNVBAGLBSA-N 333.363 1.644 0 1 EDAF CC1(C)C=C(C(=O)NCCNC(=O)Cc2cccs2)C(C)(C)N1 40818036 PTWKNQWEPWYOIB-UHFFFAOYSA-N 335.473 1.610 0 1 EDAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NCCc1ccccn1 82212901 FENIRGBIMJSNMU-CQSZACIVSA-N 340.431 1.536 0 1 EDAF COc1ccccc1CNCCCCN1C(=O)[C@H]2CCCN2C1=O 96933529 SOEUUFJBKLEPDF-OAHLLOKOSA-N 331.416 1.992 0 1 EDAF COC[C@H]1CCCN1c1ccc2c(c1)O[C@H]1CCN(C1)S2(=O)=O 96019170 ZBDYLQZAZYRFBD-KGLIPLIRSA-N 338.429 1.457 0 3 EDAF COc1cc2c(cc1CN1CC[C@@]3(CCCN(C)C3=O)C1)OCCO2 91562742 RJWFKSSTULIEDB-IBGZPJMESA-N 346.427 1.911 0 1 EDAF NC(=O)c1csc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1 96178197 MGMMJMVVCOBRLI-UHFFFAOYSA-N 341.352 1.645 0 1 EDAF CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1CCC(=O)O 587391999 QBSZGTWMDDUDNQ-GOSISDBHSA-N 344.367 1.892 0 1 EDAF CC1(C)OC(=O)C=C(C[C@H]2NS(=O)(=O)O[C@@H]3CCCC[C@@H]23)O1 12472722 BVEBOBWBTBRQSZ-QJPTWQEYSA-N 331.390 1.362 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1nccs1 169341348 OOFMLXMBQQOAJO-LBPRGKRZSA-N 337.426 1.863 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)OCCCc1ccccc1 4185087 XUHJHQJVZPZRSK-LVYXFOGZSA-N 339.391 1.970 0 1 EDAF CCCCCCN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1COCCN12 2356289206 RINALGBCRKBTMV-KRWDZBQOSA-N 337.508 1.820 0 1 EDAF CC(=O)N1C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](C1)N2C(C)=O 100084906 IBWVFKQIOFENQS-QDMKHBRRSA-N 337.217 1.994 0 1 EDAF Cc1cc(NC(=O)c2nn[nH]n2)c(O)c(C(=O)Cc2ccccc2)c1 100938297 QKYWMFSRBQQNTK-UHFFFAOYSA-N 337.339 1.891 0 1 EDAF O=P(O)(O)C(Br)(Cc1cccnc1)P(=O)(O)O 28866127 JQDFDVDIMPCOJQ-UHFFFAOYSA-N 346.010 1.028 0 1 EDAF O=C1NC(=S)NC(=O)C1Cc1cccc(OCc2ccccc2)c1 100789065 MCLVKTAEEONQLQ-UHFFFAOYSA-N 340.404 1.955 0 1 EDAF Cc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O 377797803 RZBRNCRYLUJBNZ-UHFFFAOYSA-N 327.105 1.643 0 1 EDAF O=C(c1ccco1)N1CC[C@H]2CN(C3CCOCC3)CCO[C@@H]2C1 299841755 FBZHCEBNGHNPGE-WMLDXEAASA-N 334.416 1.622 0 1 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587250267 RJJVSTIWDYTRHK-UHFFFAOYSA-N 346.368 1.082 0 1 EDAF COc1cccc2c3c(cnc12)CCN[C@H]3c1cn2c(n1)CNCC2 963030861 FRZQPWSDSTVWCK-IBGZPJMESA-N 335.411 1.778 0 1 EDAF O=C1CC[C@@]2(CCN1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963229422 KVEPXUYIYFJHSM-YJBOKZPZSA-N 325.368 1.329 0 1 EDAF CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21 201445254 BLZAHAZCVBHGGP-INIZCTEOSA-N 343.427 1.896 0 3 EDAF C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F 14953098 SWKGZJAAGSVROJ-KOLCDFICSA-N 343.349 1.101 0 1 EDAF O=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@@H]2C[C@@H]6[C@@H]5[C@@H]43 169300185 XFSGWRONALENOC-NICYYMHESA-N 348.402 1.619 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCc1ccccc1 3905690 SPPBQZVRWARTIS-FZKCQIBNSA-N 339.395 1.293 0 1 EDAF CN1C(=O)COC[C@H]1[C@@H](O)c1ccc(NC(=O)c2cccnc2)cc1 2356435309 BMXUYUWHWBTJEE-RDJZCZTQSA-N 341.367 1.225 0 1 EDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@H]3O 13298262 QAHZAHIPKNLGAS-VCZPNBCRSA-N 331.368 1.195 0 1 EDAF biogenic Cc1noc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2)n1 219762206 KYWBXGRAYGAHBC-ZDUSSCGKSA-N 326.316 1.662 0 1 EDAF CCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95893739 OBOZVPJEKHRDHO-GJYPPUQNSA-N 328.412 1.899 0 1 EDAF COCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1 95894878 OAOOSSZNFXQECR-ZHALLVOQSA-N 330.428 1.433 0 1 EDAF COCC(=O)NC[C@@H]1N[C@@H](CO)[C@H]1c1ccc(C2=CCCC2)cc1 95894879 OAOOSSZNFXQECR-LNLFQRSKSA-N 330.428 1.433 0 1 EDAF Cn1c(=O)c2c(nc(C3C[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3)n2C)n(C)c1=O 263591330 WJZABZDNBWNGQV-YRRQLQLVSA-N 328.416 1.510 0 3 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCC(=O)O)ncc23)ccn1 261192005 ZNIOQGYVNGFKHS-UHFFFAOYSA-N 326.316 1.534 0 1 EDAF CCOC(=O)c1[nH]c(O)nc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439031 UEQYMCFAXYYNDB-RFAUZJTJSA-N 344.323 1.789 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(=O)n(C)c(=O)n1C 587872315 JYZGDLGXRFRELV-UHFFFAOYSA-N 344.346 1.475 0 1 EDAF CCOC(=O)[C@H]1CC[C@]2(CO1)NCCc1ccc(C(=O)N(C)C)cc12 962929245 HRWLANFHPLXBQN-VQIMIIECSA-N 346.427 1.472 0 1 EDAF COC(=O)[C@@]1(CC(=O)C2CC2)NCCc2ccc(C(=O)N(C)C)cc21 962928123 GYQVPEDDGRTDOF-IBGZPJMESA-N 344.411 1.272 0 1 EDAF CC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2C2CCCCC2)NN1 1857565099 KKSGLYOFBMPLIF-GFCCVEGCSA-N 329.404 1.173 0 1 EDAF CC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2cncnc2)CC[C@]1(C)O 2356289106 PNBMXEOSUKVTEI-QRVBRYPASA-N 340.427 1.679 0 1 EDAF Cc1c([C@H](C)NC(=O)c2ccc(=O)n(C)n2)cnn1-c1ccccn1 23191820 ISJWLVDWDPJNOK-NSHDSACASA-N 338.371 1.160 0 1 EDAF C[C@]12[C@@H](O)C[C@H](O)C[C@]1(O)[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356756044 ONHQGXIEYFYVDF-HDLNNKRNSA-N 338.444 1.016 0 1 EDAF O=C(O)C[C@]1(O)C2=c3[nH]c4ccccc4c3=CCN2c2ccccc21 2356841529 NJSOLFBRQCLIGS-HXUWFJFHSA-N 332.359 1.253 0 1 EDAF CCc1noc(C)c1COc1nc2oc(=O)cc(CC)c2c(=O)[nH]1 73224798 SGOOHSDYTWZWJN-UHFFFAOYSA-N 331.328 1.877 0 1 EDAF CNC(=O)[C@H](c1csnn1)S(=O)(=O)c1cc(C)ccc1C 40753625 CHZFDYQVNAXHTC-LBPRGKRZSA-N 325.415 1.416 0 1 EDAF CCCNC(=O)c1nnc2n1CCN(C(=O)c1ccc(OC)cc1)C2 74376628 WMKRMJNLWXBAON-UHFFFAOYSA-N 343.387 1.083 0 3 EDAF C[C@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1 45260941 PVDXSFFUEIMKOU-ZDUSSCGKSA-N 348.834 1.774 0 1 EDAF NC(=O)c1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 95604973 VIGQXTRHNQBJFI-UHFFFAOYSA-N 335.323 1.194 0 1 EDAF CCCCNC[C@H](O)COc1cc2c(cc1OC)C(=O)[C@@H](C)OC2 96908401 FRRKSRCFMHZKTA-OCCSQVGLSA-N 337.416 1.926 0 1 EDAF N=c1[nH]c2nc(/C=C\S(=O)(=O)c3ccccc3)nc-2c(Cl)[nH]1 586924209 LHZSIYLFBAGMPL-SREVYHEPSA-N 335.776 1.815 0 1 EDAF NCCOCCOCCc1nc2ccc(Br)c(O)c2[nH]1 587246597 SRTUDEHZKXMGMQ-UHFFFAOYSA-N 344.209 1.565 0 1 EDAF COC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 5024108 SZCHXNLVRKQEGO-XKDXWZMYSA-N 331.368 1.285 0 1 EDAF biogenic COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)/C=C\[C@@H](C)COC2=O 169358310 DDZJOOVUOBYEKR-AXYBJDLVSA-N 334.368 1.889 0 1 EDAF Nc1ccnc2c1c(C1CCCCC1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857601157 XJNGSINMJAIJCT-GFOCRRMGSA-N 347.415 1.278 0 1 EDAF Cc1cc(C)n(-c2nncn2NC(=O)c2ccc(Cl)cc2O)n1 4195416 NYSJNJJHDCQQON-UHFFFAOYSA-N 332.751 1.824 0 3 EDAF CN(C)CCCN(C)c1nc(N(C)CCCO)c2sccc2n1 1911583282 UHYUGYAXBSJTOS-UHFFFAOYSA-N 337.493 1.898 0 1 EDAF NCc1cc(=O)n(C2CC2)c2cc(N3C[C@H]4C[C@@]4(N)C3)c(F)cc12 1911584189 ZEJHDRVJIMCBPG-ADLMAVQZSA-N 328.391 1.472 0 1 EDAF CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1 27885220 WEAAAYXKFUNRQD-UHFFFAOYSA-N 331.353 1.595 0 1 EDAF N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C/F)C1 28477499 ZFJVJVDQRNKOLC-HDMKULJXSA-N 335.310 1.774 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3c(C)noc3C)[C@@H](O)[C@@H]2O)n1 2356780178 OAKIRGKFCCKGBQ-OXXUSNJHSA-N 347.415 1.274 0 1 EDAF CC(=O)NCCNC(=O)c1cnc(NCC2CC2)nc1-c1ccco1 82142812 DRHGYZXWJODCMT-UHFFFAOYSA-N 343.387 1.424 0 1 EDAF COc1ccc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 137891776 BGLJRKOVCUWFSV-UONOGXRCSA-N 331.759 1.926 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2ccncc2)C1)N1CCCCO1 96057678 QDAJWTKUWRHXNZ-ARFHVFGLSA-N 345.399 1.255 0 1 EDAF CN1C(=O)[C@]2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N 95601031 WLPRMBUVPLHGAI-LJQANCHMSA-N 349.394 1.738 0 1 EDAF COc1cc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)cc(OC)c1 254132983 QUMVESOWCHBEEV-NFHFZAKOSA-N 325.408 1.964 0 1 EDAF C[C@H](O[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O 253693285 JFRPFZJSSBSVOO-AEGPPILISA-N 349.383 1.553 0 1 EDAF NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)c(F)c2)cc1 299828392 JGXLSYHSUVBCBK-UHFFFAOYSA-N 337.351 1.879 0 1 EDAF CC(=O)N1[C@H]2CCN(C(=O)Cc3cccs3)C[C@@H]2C[C@@H]1CN(C)C 299842718 JHLFGERMRDIERR-UXLLHSPISA-N 349.500 1.690 0 1 EDAF CCOC(=O)[C@H]1CCOC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452833 LVKPLLBTDSQNSX-SNUQEOBHSA-N 332.352 1.781 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1cccc(S(N)(=O)=O)c1)[C@@H](C2)C3=O 587449327 OOWIKSNDMKNFCF-SUMWQHHRSA-N 345.376 1.831 0 1 EDAF CO[C@@]1(O)c2cccc(Cl)c2C(=O)N1C1(C(N)=O)CCCCC1 5883027 WZLAMSLIFDNPEP-INIZCTEOSA-N 338.791 1.733 0 1 EDAF COc1ccccc1Oc1ncccc1CNC(=O)C1(C(N)=O)CC1 12308978 RRPZCLRPTXYFPI-UHFFFAOYSA-N 341.367 1.764 0 1 EDAF O=C(NCc1ccon1)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12715064 KTJGMSIILGEYFN-AWEZNQCLSA-N 345.374 1.911 0 3 EDAF CCOC(=O)c1nc2c(=O)n(C(=O)OCC)c3ccccc3n2n1 13677435 CJMOFNWHVBBDDW-UHFFFAOYSA-N 330.300 1.226 0 1 EDAF O=C1CC[C@@H](N2C(=O)c3ccc(Nc4ccccc4)cc3C2=O)C(=O)N1 169323704 AMHLXGFFKYRPJS-OAHLLOKOSA-N 349.346 1.831 0 1 EDAF c1cncc(-c2cc3c(N4CC[C@H](N5CCNCC5)C4)n[nH]c3cn2)c1 205262351 KIQQQEAQHXIBAY-HNNXBMFYSA-N 349.442 1.504 0 1 EDAF CC[C@H](O)CCC(C1=C(O)[C@H](C)OC1=O)C1=C(O)[C@H](C)OC1=O 2356325913 SLALQKXUASJYII-CIUDSAMLSA-N 326.345 1.669 0 1 EDAF Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccncc1 103230930 SOWJLDHBDIKHKP-UHFFFAOYSA-N 342.380 1.633 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(C)(C)N1 101117051 OKJAXLNLCYSSQI-STQMWFEESA-N 347.459 1.365 0 1 EDAF Cc1c(N2CC[C@@H](N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911582968 BSNCMYCDBYGJSH-GFCCVEGCSA-N 330.407 1.780 0 1 EDAF CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccs1 61905697 APIRBIWZURYTMG-ZDUSSCGKSA-N 330.431 1.344 0 3 EDAF O=C(NCN1CCN(c2cccc(Cl)c2)CC1)c1cnccn1 28572404 HWHUWCAMWXXMIZ-UHFFFAOYSA-N 331.807 1.640 0 1 EDAF Cc1cn([C@H]2C[C@@H](O)[C@H](OCCCc3ccccc3)O2)c(=O)[nH]c1=O 29331737 ZTDSDOIIMFFBIT-BFYDXBDKSA-N 346.383 1.100 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@@H]31 2356481157 GAZBADKQZDXFCT-FJIDUMEYSA-N 331.368 1.305 0 1 EDAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O 2356859293 STAHCTVEJRPWRT-YESZJQIVSA-N 334.416 1.256 0 1 EDAF N#CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1 66099237 XCTNQGKKNUPDFM-SNVBAGLBSA-N 330.207 1.283 0 1 EDAF CCN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCCS1(=O)=O 95565308 TVMFOOLPBAUJCL-ZDUSSCGKSA-N 348.827 1.909 0 1 EDAF COc1cccc(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)c2ccccc2)c1 473154498 IBTWDUFUXMFFOP-GUYCJALGSA-N 342.395 1.663 0 1 EDAF Cc1cnc(N2C[C@H]3CN([C@H]4CCOC4)CCC[C@@]3(C(=O)O)C2)nc1 299841926 BQOPYKSAOQBOEP-RVKKMQEKSA-N 346.431 1.177 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(N)ccnc3[nH]2)cc1 586941164 PPHAFCGDWJGEAJ-VQHVLOKHSA-N 343.412 1.939 0 1 EDAF N=c1[nH]cc2nc(-c3nc(Cl)cnc3Br)nc-2[nH]1 587005755 QMUWZABUURGPBH-UHFFFAOYSA-N 326.545 1.590 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(N)c(N)cc2[nH]1 587230503 HIZMXWKTVMXYKE-GHMZBOCLSA-N 331.420 1.764 0 1 EDAF C[C@@H]1OC=C[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C1=O 962971037 SFWHVLUPVLKXRK-ZJRHINRZSA-N 343.713 1.914 0 1 EDAF CN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1 145099398 GVEXLXJHWONLNS-UHFFFAOYSA-N 345.451 1.058 0 1 EDAF CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C 13816564 GUKLSFVEXJLVOW-UGFHNGPFSA-N 334.372 1.494 0 3 EDAF CC1=C[C@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1 2356363746 PBHFBZLZASVUSP-KSZLIROESA-N 338.492 1.360 0 1 EDAF COc1cc2c3c(c1OC)C1=CC[C@H](O)C[C@@H](O)[C@H](O1)[C@@H]3N(C)CC2 103279438 OLOHLLRDMVSIEU-MIFHMHLRSA-N 347.411 1.488 0 1 EDAF CCCS(=O)(=O)Oc1ccc(S(=O)(=O)C[C@@H]2CS2)cc1 66101959 FDPYTWXXVNVJLZ-NSHDSACASA-N 336.456 1.694 0 1 EDAF CNC(=O)[C@@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)NCC1CC1 2356592527 BDLRANITPJDKMR-IAGOWNOFSA-N 329.444 1.334 0 1 EDAF C[C@@H]1CC(=O)[C@@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O 14616090 HRKDTQUJICJRIH-ZQELIYSOSA-N 340.331 1.099 0 1 EDAF biogenic,in-vitro c1cc(CN2CCOCC2)cc(OC[C@@H]2CN(C3CC3)CCO2)c1 40973670 GVKSFFCGUWGTAZ-IBGZPJMESA-N 332.444 1.761 0 1 EDAF CN1CC[C@]2(CN(N=O)CCC2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 49067842 KUCWGAQDCWHQKJ-CVEARBPZSA-N 348.790 1.766 0 1 EDAF CC1(C)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@@H]1OC=C=O 85643210 VKXXRAMENPAPRI-AWEZNQCLSA-N 332.308 1.435 0 1 EDAF biogenic,in-vitro CCCNC(=O)N1[C@@H]2CN(C(=O)C3CC3)c3ccccc3[C@@H]2[C@@H]1CO 95893551 PNYNCHYCJGPVMP-IKGGRYGDSA-N 343.427 1.692 0 1 EDAF CCOC(=O)N1C[C@@H]2[C@H](C1)[C@@H]2NCCNC(=O)c1ccccc1C 261104697 HFUNJMJEHRPMGP-MUJYYYPQSA-N 331.416 1.401 0 1 EDAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccoc2)nc1O 299816845 UWPSNVSAKUBXSY-UHFFFAOYSA-N 326.356 1.159 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccnc(Br)c3[nH]2)[C@@H]1C(=O)O 587970268 DRVBRDYJSDHXEA-WDSKDSINSA-N 326.106 1.219 0 1 EDAF CCOC(=O)Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587777376 JZXNEFXPKPISLB-UHFFFAOYSA-N 336.291 1.962 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)o1 586931370 SAQXUXKVTBFZEW-UHFFFAOYSA-N 349.368 1.844 0 1 EDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587963068 LHQBZYRZLASBHD-WDEREUQCSA-N 335.429 1.971 0 1 EDAF CCC[C@H](C(=O)OC)[C@H]1N=C(NC#N)N(Cc2ccccc2)C1=O 5785409 MMLCNGCBFLHGEG-UONOGXRCSA-N 328.372 1.413 0 1 EDAF CCCOC(=O)[C@@H]1N2C(=O)N[C@H](C(=O)OCCC)[C@H]2SC1(C)C 12478753 HOROARFPHFSYJN-GARJFASQSA-N 344.433 1.507 0 3 EDAF COC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)Cl 13146775 ITWKMUABELCSFB-SBMIAAHKSA-N 334.706 1.350 0 3 EDAF O=C(O)c1c(F)cccc1CCCn1cnc2c1NC=NC[C@@H]2O 13807500 KJCXATQRJJMJRL-LBPRGKRZSA-N 332.335 1.840 0 1 EDAF CC1=NC(=O)N[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)OC[C@@H]1CCCO1 169690545 HOZLNKIGUOILTH-ZNMIVQPWSA-N 332.356 1.956 0 1 EDAF CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1 3956193 KAQVGQQHCCIIMG-OAHLLOKOSA-N 337.449 1.584 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)c(F)c21 27422791 RYQVLZBJPPLTRD-WRWORJQWSA-N 337.326 1.534 0 1 EDAF CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)c1ccccc1 101505606 PFCSPMLKJFWOCM-HOTGVXAUSA-N 345.443 1.873 0 1 EDAF COc1cc(C(=O)O)cc2c1C[C@@](C)([C@@H]1CC[C@](C)(O)[C@H](O)C1)O2 26486569 BARIUSXFQCXOMN-CQIULORISA-N 336.384 1.999 0 1 EDAF O=C(O)C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCOC5)C(=O)N12 29130343 RLYFCCSEWJKCQN-LEPFTWFBSA-N 345.336 1.225 0 1 EDAF C[C@]1(CO)C(=O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@H]21 2356802159 RXDCDAQUSULMJB-UXESJPJBSA-N 348.439 1.821 0 1 EDAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356846042 OJRIVZRKOGCYKY-FZNKHGCOSA-N 347.459 1.805 0 1 EDAF CCc1cc(=O)[nH]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2F)n1 66259760 NBMIKFXXSCAVRX-CQSZACIVSA-N 343.362 1.456 0 1 EDAF CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccn2)c1=O 40393218 RWZAZBZOMBDEGU-UHFFFAOYSA-N 338.371 1.301 0 1 EDAF COc1ccc2c(c1)CN[C@H]2CS(=O)(=O)NCc1ccccc1 96020225 QWKSVNFYPDEKSS-KRWDZBQOSA-N 332.425 1.959 0 3 EDAF CN1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)NC1=O 95565858 BIIWJFMOXVPBRO-VIFPVBQESA-N 335.713 1.999 0 1 EDAF OC[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]2CNCCCCN12 95877301 BPXIJHYHDMHCDK-RBSFLKMASA-N 325.250 1.961 0 1 EDAF CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 254134748 OCYXVFJMRUCGMA-XYPYZODXSA-N 333.417 1.946 0 1 EDAF CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]1[C@@H](C[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1[C@H]2O 256321073 RQWUCKAGEHUROY-JXKMKWMVSA-N 347.499 1.626 0 1 EDAF Cc1nc(CN2C[C@H]3COC[C@@]3(COCC(=O)N(C)C)C2)cs1 299843610 UXWRVDVDPSDMKX-XJKSGUPXSA-N 339.461 1.005 0 1 EDAF Cc1nc(CN2CCO[C@@H]3[C@@H](OCC(=O)N(C)C)CC[C@@H]32)cs1 299843631 VHMDKKYVTFMZGE-DZKIICNBSA-N 339.461 1.288 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@@H](O)[C@H](C)O)N1 587828519 OBNIIONWYLKGNP-UYJGIMEYSA-N 348.212 1.266 0 1 EDAF N[C@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@@H]1c1ccccc1F 587153784 CVXLVGYMTJZGDC-QLJPJBMISA-N 346.387 1.691 0 1 EDAF N=c1nc(-c2ccccc2Cl)c(-c2nc3c[nH]c(=N)[nH]c-3n2)c[nH]1 587061237 SESKHRZHEYWJMR-UHFFFAOYSA-N 338.762 1.907 0 1 EDAF O=C1C[C@@H](c2ccccc2)n2nc(NC(=O)[C@@H]3CCCO3)nc2N1 18021246 SDHIDDVRRLINDA-RYUDHWBXSA-N 327.344 1.327 0 3 EDAF CCOC(=O)[C@@H](C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O 4139896 OJHSWYYMTHHANY-SECBINFHSA-N 331.307 1.240 0 3 EDAF CCn1cc(C(N)=O)c(=O)c2ccc(I)cc21 6425897 GLOSNUVXIHZBKX-UHFFFAOYSA-N 342.136 1.725 0 1 EDAF O=C(O)c1cn(C(F)F)c2nc(N3CCNCC3)c(F)cc2c1=O 26818294 IYXBJZAVSPAHPJ-UHFFFAOYSA-N 342.277 1.039 0 1 EDAF COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@H](C(=O)O)[C@H]([C@H](C2)N13)N4C 23352867 VOUMVHRRAVBACH-KUEHYUKNSA-N 330.384 1.106 0 1 EDAF CCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@H](C)[C@]12C 2356643248 LUXCPKCHXRKQAY-ZXSGYLPJSA-N 334.368 1.815 0 1 EDAF O=C1C=CC[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)C=Cc2ccccc2)O1 2356721856 QJVWVKROYUAXBN-XMTFNYHQSA-N 332.396 1.825 0 1 EDAF Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1 218913697 MRAPDPPDTOESHB-SECBINFHSA-N 342.334 1.993 0 1 EDAF O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(Br)cc3)nn12 96282946 VGPRILZOKBJOLU-UHFFFAOYSA-N 338.190 1.828 0 1 EDAF COc1ccc(C[C@@H]2CCn3nncc3COCCCNC2=O)cc1 95662281 BZUWENYTXVLHEL-HNNXBMFYSA-N 344.415 1.572 0 1 EDAF COc1ccc(C[C@H]2CCn3cc(nn3)COCCNC2=O)cc1 95664078 YNLWSYJABQKNEE-CQSZACIVSA-N 330.388 1.182 0 1 EDAF CCCCN(CC)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014757 JAQIBBBILUZXPJ-JKIFEVAISA-N 332.448 1.843 0 1 EDAF O=S(=O)(c1cccs1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1 299843429 RMTXTMSHKDQHSK-RYUDHWBXSA-N 336.442 1.580 0 1 EDAF CCCc1sc(N)nc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587013565 QTWCRZXNQPQVLY-UHFFFAOYSA-N 337.430 1.869 0 1 EDAF CN(C)CCOc1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587971045 RMJGJVSAEIEYAC-CLLJXQQHSA-N 333.344 1.002 0 1 EDAF N[C@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@H]1c1ccccc1F 587153782 CVXLVGYMTJZGDC-MGPLVRAMSA-N 346.387 1.691 0 1 EDAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3cnc(S)nc3O)c3cccc1c32 963026870 NLDKEOWQWIYUSP-VVVCHXIZSA-N 342.424 1.788 0 1 EDAF Cn1cnnc1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970296 ROOBECKZCWYQCF-KCJUWKMLSA-N 328.706 1.435 0 1 EDAF CC(C)N1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 150327692 YYCUEGFWOZNMGC-NNFUDEMPSA-N 327.380 1.920 0 1 EDAF CCN(CC)C(=O)CN1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21 201445213 BLZAHAZCVBHGGP-MRXNPFEDSA-N 343.427 1.896 0 3 EDAF Cc1cc(NCCN)nc(NS(=O)(=O)c2ccccc2Cl)n1 3893887 IPJKFHSZUUTSLK-UHFFFAOYSA-N 341.824 1.610 0 1 EDAF N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 4632508 VUMRNUPUQAZDBX-SECBINFHSA-N 331.347 1.711 0 1 EDAF CCCCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C 8828901 JFGQHWAFTKWQBU-UHFFFAOYSA-N 327.344 1.331 0 3 EDAF NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27419627 SXURZQWTCBETLR-UHFFFAOYSA-N 331.347 1.569 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3F)[C@H]2O)c1 2356600105 AEKFRXNWJXSKNU-UUAJXVIYSA-N 333.363 1.146 0 1 EDAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@H](O)[C@H]1O)C1CCC1 2356651236 GNOCKBPBSYTELT-CDGCEXEKSA-N 344.333 1.594 0 1 EDAF CC(=O)Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 504647183 GMLREHXYJDLZOU-GOSIZQOLSA-N 327.380 1.418 0 1 EDAF biogenic C[C@H](NC(=O)C[S@@](=O)C1c2ccccc2-c2ccccc21)C(N)=O 34280690 DFZYLSWTLNVARY-BUBHHJDNSA-N 342.420 1.495 0 1 EDAF Cc1ncc(C)n2nc(C[C@H](C)c3nc(N4CCCC4)nn3C)nc12 217372694 DVENYSOCRHJLRA-NSHDSACASA-N 340.435 1.816 0 1 EDAF COc1cc(/C=C/CO)ccc1O[C@H](CO)[C@H](O)c1ccc(O)cc1 43023114 YCPLFSHHVNUIPO-CJIROOEOSA-N 346.379 1.880 0 1 EDAF CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1 40429732 HVSJYQNZDNYWFZ-CQSZACIVSA-N 339.399 1.924 0 1 EDAF Cc1csc(CC(=O)N2CCc3cccc4c3[C@H]2CNC4=O)n1 45348017 BIEHYKHVCMIZHI-CYBMUJFWSA-N 327.409 1.863 0 1 EDAF COc1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)CCN3)cc1 82204512 MMPAVBIEAPAZFR-UHFFFAOYSA-N 330.388 1.637 0 1 EDAF COc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@@H]3C2)ncn1 299842642 IAWAPKAKNAYEPZ-HZPDHXFCSA-N 331.464 1.339 0 1 EDAF O=C(CO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccccn1)N1CCCC1 299843880 ZCWGAHFMLQOTLB-LNLFQRSKSA-N 345.443 1.452 0 1 EDAF COc1cc2c3c(c1)O[C@H]([C@H]1CN(C)N[C@H]1C(F)(F)F)[C@@H](C2)C3=O 587422570 OLUGHVYCUHAYNK-WVGQAWGZSA-N 342.317 1.808 0 1 EDAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ncc[nH]c-2n1 587201958 DNRGDPOEGBAHJN-NSHDSACASA-N 341.327 1.747 0 1 EDAF CN1C(=O)C[C@H]2CN[C@@]3(C(=O)N(CO)c4ccccc43)c3cccc1c32 963033797 UVZVKFMSTGFEID-FKIZINRSSA-N 349.390 1.280 0 1 EDAF CCCC[C@@H](CC(=N)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819894 ZDMXECWUWZELES-WCQYABFASA-N 328.457 1.758 0 1 EDAF CCOP(=O)(C[C@@H]1C[C@@H](n2ccc(N)nc2=O)ON1C)OCC 28476485 YTAFTKJHPRMYBB-JQWIXIFHSA-N 346.324 1.226 0 1 EDAF COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN 29567476 KMXHWOBFQBVAMO-INIZCTEOSA-N 346.431 1.680 0 1 EDAF O=C(N[C@H]1CN(Cc2ccccn2)CCC[C@H]1O)c1ccc(O)cc1 2356866004 WDOFXLLPEDOFMW-ZWKOTPCHSA-N 341.411 1.543 0 1 EDAF CC(=O)N[C@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(=O)O 13354678 LJHUZQXEGOLVCQ-MRXNPFEDSA-N 345.399 1.586 0 1 EDAF biogenic CCN(C)c1ncc(C(=O)NCCNC(C)=O)c(-c2ccccc2)n1 82134121 REIHIMPXGJGIIV-UHFFFAOYSA-N 341.415 1.466 0 1 EDAF COC(=O)[C@@H](C)Nc1nc(N2CCC(N3CCCC3)CC2)ncc1C 82204057 PGHUOQGSNTYGMX-CQSZACIVSA-N 347.463 1.823 0 1 EDAF C[C@@H]1Oc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C12COC2 149271197 VFWRHIJUHBWEBW-VOJFVSQTSA-N 338.367 1.481 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@@H]3[C@H]4C[C@H](C(=O)O)[C@@H]([C@@H](C2)N13)N4C 254014311 VOUMVHRRAVBACH-LMGVKJIGSA-N 330.384 1.106 0 3 EDAF C[C@@H](O)C[C@@H]1C[C@@H]2N3COC[C@H]1[C@@H]3C[C@]21C(=O)Nc2ccccc21 299827850 PYNJMVMYCWTBLH-DWFHVQKKSA-N 328.412 1.714 0 1 EDAF CCCNC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2 299882479 PUQVVVLXUHBEAI-YLAKUSLOSA-N 340.423 1.803 0 1 EDAF CCOC(=O)Cc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587777326 DJWOYWZCSJWGGF-UHFFFAOYSA-N 339.417 1.699 0 1 EDAF Nc1cccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1C(=O)O 587250744 RAWKIMFRSGXIIO-UHFFFAOYSA-N 333.325 1.757 0 1 EDAF CNCCN(C)c1nnnn1Cc1cccc(OC(F)(F)F)c1 1772621431 SLEHVUDUTYBBEV-UHFFFAOYSA-N 330.314 1.276 0 1 EDAF c1cc2n(c1)[C@H](N1CCOCC1)c1cccn1[C@@H]2N1CCOCC1 5004969 YKAYCBULZGPRBV-ROUUACIJSA-N 328.416 1.361 0 1 EDAF COC(=O)CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O 16041489 VWZKKIYBOJPDDM-CYBMUJFWSA-N 341.367 1.765 0 1 EDAF biogenic NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1cccs1 169309427 SDLMCZNPIXWZPF-UHFFFAOYSA-N 338.443 1.388 0 1 EDAF CN1C=CN(CCCN(C)S(=O)(=O)C(F)(F)F)/C1=C/N=O 209137517 SISBPDWWNIESSS-CMDGGOBGSA-N 328.316 1.442 0 1 EDAF CC(C)NC(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2 1857594739 WTNHHGAZCMXPGG-JYJNAYRXSA-N 331.416 1.510 0 1 EDAF COc1ccc(-c2noc(C(=O)N3CCOCC3)c2[C@@H](C)O)cc1 2356290263 NFPYGXIHXJAVGL-LLVKDONJSA-N 332.356 1.876 0 1 EDAF CCCn1c(=O)c2nc([C@H]3CCC[C@@H]3C(=O)O)[nH]c2n(CCC)c1=O 29556162 JFTHJBIEDWJANN-QWRGUYRKSA-N 348.403 1.675 0 1 EDAF C[C@]1(O)c2ccc3c(c2C(=O)c2occ([C@H](O)CCO)c21)CCC3=O 2356545350 IXWGQFUDXHHAIA-KUHUBIRLSA-N 342.347 1.625 0 1 EDAF COC(=O)[C@@H](O)COc1ccc(C2=C(CC(C)C)C(=O)NC2=O)cc1 2356565671 HXCVVFMNGAPNJL-AWEZNQCLSA-N 347.367 1.055 0 1 EDAF CS(=O)(=O)c1ccc(-c2cc(CO)nn2C2=CCOC=C2)cc1 26284157 UGGXNUWVRVGOMD-UHFFFAOYSA-N 332.381 1.831 0 1 EDAF NC(=O)CNC(=O)C[S@@](=O)C1c2ccccc2-c2ccccc21 38441672 OZEGNMQUDMNARM-QHCPKHFHSA-N 328.393 1.107 0 1 EDAF COc1ccc(OCc2cn(Cc3cnc(C)nc3N)nn2)cc1 73198459 UZRAXPUQMIZGAD-UHFFFAOYSA-N 326.360 1.595 0 1 EDAF C[C@H]1C=C[C@H]2[C@H](O)CCC[C@H]2[C@@H]1c1cc(NCCO)c(C=O)c(=O)o1 238759147 RNNBHSZAAMKUBX-CIUFSVDPSA-N 347.411 1.923 0 1 EDAF COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 95601912 YYHQMSJBLNLPNZ-JTQLQIEISA-N 338.385 1.011 0 1 EDAF N=C(N)NCCO[C@H]1CC[C@H]([C@H]2CC[C@](O)(CC(=O)O)CC2)CC1 253638794 BHMBGJVVBREQCA-FZHAXYQESA-N 341.452 1.441 0 1 EDAF C=CS(=O)(=O)N1CCN(C(=O)c2cc(CC(C)C)no2)CC1 618017110 FUXYZTUVASXVSO-UHFFFAOYSA-N 327.406 1.104 0 1 EDAF O=C(Cc1ccccn1)N1C[C@@H](OCc2cccnc2)[C@H]2COC[C@H]21 299843507 SOGRBOLGJOROTI-RCCFBDPRSA-N 339.395 1.462 0 1 EDAF Cc1cnc(N2C[C@H]3CN([C@@H]4CCOC4)CCC[C@@]3(C(=O)O)C2)nc1 299841925 BQOPYKSAOQBOEP-IIDMSEBBSA-N 346.431 1.177 0 1 EDAF Nc1ncc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c(O)n1 587253976 UFRSGOPZZUWLGO-UHFFFAOYSA-N 341.556 2.119 0 1 EDAF Oc1nc(NCc2ccccc2)c2nc(CC3OCCO3)nc-2[nH]1 586909352 XMGIPOUOTOXWDH-UHFFFAOYSA-N 327.344 1.538 0 1 EDAF COC(=O)C1CCN(C(=O)C[C@@]2(C)NCCc3ccc(O)cc32)CC1 963328816 JJNRQQAITCFYGP-LJQANCHMSA-N 346.427 1.555 0 1 EDAF CC(C)OC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 5817427 CCSGGTFSSREGNN-UMPJEAMMSA-N 333.409 1.982 0 1 EDAF COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)cc1OC 5889414 CZEROOBFXZEQPV-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1C(C)=O 12530275 LAIJLKAQJFPYMR-INIZCTEOSA-N 343.383 1.386 0 1 EDAF biogenic C[C@@H](O)c1nccc(N2CCN(c3nc4cccnc4o3)CC2)n1 13472173 BXDMSRZWOUIMQK-LLVKDONJSA-N 326.360 1.393 0 1 EDAF COC(=O)COc1ccc2c(=O)cc(N3CCOCC3)oc2c1C 13832071 JPIQEQXKMSESLD-UHFFFAOYSA-N 333.340 1.490 0 1 EDAF O=C(Cc1ccc(I)cc1)NC[P@@H](=O)O 3870423 NJMHQBSYSLWOQF-UHFFFAOYSA-N 339.069 1.374 0 1 EDAF in-vivo Cn1c(=O)c2c(SC3CCCC3)nc(C3CC3)nc2n(C)c1=O 4139053 YEYDDDZXAKMCRF-UHFFFAOYSA-N 332.429 1.939 0 3 EDAF CCOC(=O)[C@]1([C@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@@]21 1857567505 XTCJLZLPSSEVIZ-SOXQQHAUSA-N 331.368 1.991 0 1 EDAF CCOC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)COC3=O)CC1 1857646061 RVVSOQJRJAFXAF-UHFFFAOYSA-N 346.383 1.571 0 1 EDAF O=C1C[C@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccco2)C1 1857930 LTUSPZGBSKQRAC-PHIMTYICSA-N 342.307 1.455 0 1 EDAF COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1 3814998 PHDFEMQQXCQWCS-UHFFFAOYSA-N 327.348 1.214 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCCc1ccccc1 4035418 HHANHDMIUFEDEW-LVYXFOGZSA-N 338.407 1.543 0 1 EDAF O=C(O)[C@H](Cc1ccc(-c2cccnc2)cc1)NCP(=O)(O)O 29317056 NREDMLSJYIOFLG-AWEZNQCLSA-N 336.284 1.469 0 1 EDAF CCC1=C(C)N[C@H](OC)C([C@@H](O)CN2C(=O)c3ccccc3C2=O)=C1 27211179 OLJLPHYZTJTDMX-DLBZAZTESA-N 342.395 1.830 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2F)[C@H]1O 2356756677 CJZJNHSSLNBVDA-UUAJXVIYSA-N 333.363 1.146 0 1 EDAF O=C1CC[C@H](N2C(=O)c3cccc(-c4ccccc4)c3C2=O)C(=O)N1 45357104 PQPJLCMKIFBTKI-AWEZNQCLSA-N 334.331 1.755 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCC(=O)N1CCc2ccccc21 195378105 KJKWEGCZPLURTC-DTDBQYNISA-N 336.391 1.773 0 1 EDAF Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(F)c3)n2C)n(C)c1=O 45498298 PAJAMQUTBUEFEH-HOZCHFDZSA-N 340.358 1.836 0 1 EDAF in-vivo O=C(c1cscn1)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@H]21 299843720 XAZGAKNFVLBQMV-UMVBOHGHSA-N 331.397 1.989 0 1 EDAF CN(C)C(=O)Cc1nc2ccc(I)cc2[nH]1 587197701 TVYYBZNJKDODBU-UHFFFAOYSA-N 329.141 1.798 0 1 EDAF O=S(=O)(c1ccccc1)N1CCc2c(N3CCNCC3)cccc21 205649384 XNPPTXOONQRENR-UHFFFAOYSA-N 343.452 1.848 0 1 EDAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O 1772582205 VAGOWNHJZMISSC-AWEZNQCLSA-N 333.388 1.239 0 1 EDAF Cc1c(N2CCNCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 8479 BWVODYBOIDRDQS-UHFFFAOYSA-N 342.399 1.335 0 1 EDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 28765186 VFZWFCNFKARVIJ-UHFFFAOYSA-N 331.347 1.691 0 1 EDAF CN(CCO)CCCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O 27619859 LRLKAUMICHBHGZ-IBGZPJMESA-N 330.428 1.334 0 1 EDAF C[C@H]1c2cc(OC(=O)N(C)C)ccc2N[C@H]1[n+]1cccc(C(N)=O)c1 28253736 IUEBSZQYGRNNDN-GTNSWQLSSA-O 341.391 1.861 0 1 EDAF CC(=O)O[C@@H]1C=CCC[C@H](O)[C@H](CCC[C@H](C)O)OC(=O)[C@H]1C 2356587536 ONOZVJYZKJMWKR-AMSCCUFHSA-N 328.405 1.728 0 1 EDAF NC(=O)c1ccc([C@H]2C[C@@H]2C(=O)N2CCN(C3CCC3)CC2)cc1 43202990 VCQZCDSEWSFTPO-SJORKVTESA-N 327.428 1.586 0 1 EDAF O=C(O)c1ccc(-c2c(C(=O)O)[n+](=O)c3ccccc3n2O)cc1 377818578 LEFHCCXZXUSFBT-UHFFFAOYSA-O 327.272 1.857 0 1 EDAF CS(=O)(=O)N1CCO[C@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1 299841681 BJKDDLAALBJGLS-ZBFHGGJFSA-N 342.436 1.308 0 1 EDAF CCCNC[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)O 653882372 OPXCWKOZEIXPRF-UONOGXRCSA-N 328.349 1.485 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ncc[nH]c-3n2)cc1 586931634 HBWKDPSVVMLQQD-UHFFFAOYSA-N 333.373 1.134 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@]1(CC(N)=O)C(=O)O)O2 587391574 VGRINZRKYQABDR-ROUUACIJSA-N 346.383 1.802 0 1 EDAF CN1CCN(NC(=O)[C@H]2Cc3c(sc4ccccc34)CN2)CC1 13833819 UBWOAXRLEJMIDW-CQSZACIVSA-N 330.457 1.194 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 3981342 BSCPNDKHDRLNFH-JTQLQIEISA-N 336.348 1.806 0 1 EDAF COc1ccc(CCN2C(=O)C[C@]34C=C[C@H](C[C@@H]3C2=O)O4)cc1OC 6009926 GYSJNVIJWYPSLE-PJIJBLCYSA-N 343.379 1.719 0 1 EDAF CCOC(=O)c1ccc(N2C(=O)[C@H]3Cc4nc[nH]c4CN3C2=O)cc1 2356696457 ZUDPHMWMLZLBMG-CQSZACIVSA-N 340.339 1.480 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@H]4OC(=O)[C@]5(CO)C[C@H]1O[C@@]25C[C@]43O 2356875016 ZYHQYKWIRIJDJT-BRASZHOXSA-N 334.412 1.709 0 1 EDAF COc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1O 14436358 NKPORGOKKIBGPG-CABCVRRESA-N 334.280 1.195 0 1 EDAF biogenic CCC(CC)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2 82204676 ZTOXXOSAYIVBRO-UHFFFAOYSA-N 343.431 1.727 0 1 EDAF CCc1nc(C(=O)N[C@H](C)C(=O)OCCCCN(C)C)cs1 82070861 XBDPQODCWLUVLA-LLVKDONJSA-N 327.450 1.709 0 1 EDAF CC(=O)Nc1ccc(NC(=O)C(=O)O)c(C(=O)c2ccccc2)c1 84633673 CDJQWYICBIQMFP-UHFFFAOYSA-N 326.308 1.899 0 1 EDAF C[C@H]1COc2cc(N3CCSCC3)ccc2S(=O)(=O)N1C 96020531 OXBIOIBMPUPNEA-NSHDSACASA-N 328.459 1.641 0 3 EDAF C/C1=C/C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 238751893 VDHBZYVHRJQOLV-BTHJBRGXSA-N 335.400 1.193 0 1 EDAF COc1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2 141971518 NOAAWYGBKXCBQZ-PSMHFXKOSA-N 343.427 1.809 0 1 EDAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c[nH]c(=N)[nH]c-4n3)cc2N1 587123258 HHBMQLYMCBEWOS-SVGQVSJJSA-N 338.297 1.888 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@H](C(=O)O)[C@H]21 587485827 RBVYTXDCMBMHBW-RCDVYXTJSA-N 331.368 1.741 0 1 EDAF O=C([C@@H]1CN2CCC[C@H]2CO1)n1ncc2ccc(Cl)cc2c1=O 587655241 YBNPSSICCXCBCU-JSGCOSHPSA-N 333.775 1.553 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(C(=O)O)c(F)cc2[nH]1 586942304 JGBUZLUCUUZZTK-UHFFFAOYSA-N 329.353 1.272 0 1 EDAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccc(F)c3)N2C(=O)[C@@H]2CCCN12 963222378 YROAMJRHUWATCV-DZKIICNBSA-N 340.358 1.396 0 1 EDAF COC(=O)[C@H]1CCc2sccc2[C@]12c1c(cnn1C)CCN2C 963954417 JTXOPFQPHSRBAW-CXAGYDPISA-N 331.441 1.949 0 1 EDAF CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)c2c(O)n[nH]c2C[C@@]1(C)O 5543751 ISQRJJLVEYIAOG-JCKWVBRZSA-N 346.383 1.742 0 1 EDAF CC(=O)NCCNC(=O)c1cn(Cc2cccc3ccccc23)nn1 12612855 CVZBEDNONADHMD-UHFFFAOYSA-N 337.383 1.346 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](N3CCOC3=O)CN1CC2 169310937 KDYHKCSEXBPFCA-ILXRZTDVSA-N 347.415 1.155 0 1 EDAF O=c1[nH]nc(Cc2cc[n+]([O-])c(Br)c2)c2c1CCCC2 167326959 QOUIIVYXKIEZKL-UHFFFAOYSA-N 336.189 1.635 0 1 EDAF NC(=O)[C@H](NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C1CC1 207743195 AVFBXUVACSSJLH-OAHLLOKOSA-N 329.400 1.742 0 1 EDAF O=C1NC2(CCCCC2)n2c1c(Cl)cc(N=c1cncc[nH]1)c2=O 1857546925 SPMWWRWJQQQOME-UHFFFAOYSA-N 345.790 1.818 0 1 EDAF CC(=O)Oc1ccc(/C=C/C(=O)N=c2[nH]onc2C)cc1OC(C)=O 1857760020 PNSFXPDBMKTGMQ-FNORWQNLSA-N 345.311 1.302 0 1 EDAF CC=C1[C@H]2C(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@H]2O)[C@@H]14 2356423532 CNUNGQDJKFDEQI-OHRYMORCSA-N 338.407 1.802 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccncc2)[C@H]1O)Nc1ccccc1 2356287924 SEELGWZNYHCZKQ-YESZJQIVSA-N 342.399 1.121 0 1 EDAF CC(=O)O[C@@H]1[C@H](O)C=C2CCN3Cc4cc5c(cc4[C@@H]1[C@@H]23)OCO5 105508974 BIGUPJIJZYZJMV-BNEJOLLZSA-N 329.352 1.319 0 1 EDAF O=S(=O)(N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1)N1CCCC1 27422133 XRRVHKYQRAHDDI-WBVHZDCISA-N 335.473 1.678 0 1 EDAF C[C@H](NC(=O)c1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 28018640 IVSIKUBKIZKDQJ-JSGCOSHPSA-N 346.383 1.230 0 1 EDAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)N1CCOCC1)C2 2356557413 NGWARHQOVNCFTM-OAHLLOKOSA-N 345.399 1.978 0 1 EDAF C[C@H](O)[C@@H]1C(=O)O[C@@H]2[C@@H]1C1=CCCN3CCC[C@@]14[C@@H]2C[C@H]1CO[C@@]34C1 2356616886 JQYPNSFOJGBSOS-NHFRFZOSSA-N 345.439 1.704 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccccc2)cc1 2356648675 MCOGZUVPTHRFFV-WNRNVDISSA-N 327.380 1.703 0 1 EDAF CCNC1=NS(=O)(=O)N(CC)c2ncc(-c3ccccc3)nc21 27428305 LHPZSSQAUDUDRJ-UHFFFAOYSA-N 331.401 1.584 0 1 EDAF CCc1nc(C(=O)N(C)CC(=O)OCC(C)(C)N(C)C)cs1 82088118 QKJLUDZQHZRXBD-UHFFFAOYSA-N 327.450 1.661 0 1 EDAF COc1ccc2c(c1)=C1CCN3C(=O)c4ccccc4N(C)C3=C1N=2 136886401 UBJRXOPIHHBJHV-UHFFFAOYSA-N 331.375 1.644 0 1 EDAF O=C(c1ccccc1)c1cccc(OC[C@H](O)CN2CCOCC2)c1 96941824 PEIDOHWBSJTSNL-GOSISDBHSA-N 341.407 1.990 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586929438 CDZDLJRLEKYTID-UHFFFAOYSA-N 345.380 1.790 0 1 EDAF O=S(=O)(Cc1nc2nc(Br)c[nH]c-2n1)C1CCCC1 586924227 MFTBOXQCONKVAJ-UHFFFAOYSA-N 345.222 1.924 0 1 EDAF NCCOCCOCCc1nc2c(Br)ccnc2[nH]1 587246802 WWFYPGMUXZNPGI-UHFFFAOYSA-N 329.198 1.255 0 1 EDAF COc1nc(N)nc(OC)c1Sc1nnnn1Cc1ccccc1 210797726 RAVLVZJETCXAIZ-UHFFFAOYSA-N 345.388 1.262 0 1 EDAF Cc1nc[nH]c1-c1nc2cnccn2c1NCCN1CCOCC1 1857557128 DUISGNNXHVCBCX-UHFFFAOYSA-N 327.392 1.172 0 1 EDAF C[C@@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 224777 BVTGEMDEGYHAAO-PHSLWLBTSA-N 330.428 1.879 0 1 EDAF CCCNC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 4128983 FJDRIMCESNQYSC-VWPFQQQWSA-N 332.425 1.556 0 1 EDAF CC1=C(Sc2cccc(Cl)c2)[C@H](COCCO)C(=O)NC1=O 102812761 RGRSOJUFXZMIHM-LBPRGKRZSA-N 341.816 1.988 0 1 EDAF O=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)no1 101464005 HCRXOKONHSAOAP-LFYBBSHMSA-N 327.321 1.357 0 1 EDAF CCCCC(=O)N(C)c1c(CC)nc2c(OCC(N)=O)cccn12 61906336 FPVLBRAQUYTUJF-UHFFFAOYSA-N 332.404 1.914 0 3 EDAF COc1cc(C=CC(=O)N2C(=O)C=CC[C@H]2O)cc(OC)c1OC 2356856838 SDVHSXZSEQRFSU-OAHLLOKOSA-N 333.340 1.359 0 1 EDAF CC(=O)Nc1cncc(-c2cccc(C(=O)N3CCOCC3)c2)n1 61902212 TZRRNHGPKHRYCX-UHFFFAOYSA-N 326.356 1.574 0 3 EDAF CN1C[C@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 1319 VUEGYUOUAAVYAS-XNRPHZJLSA-N 348.472 1.276 0 1 EDAF biogenic CN(C)c1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1 73312067 PEAUGDFUKONOLK-UHFFFAOYSA-N 344.400 1.043 0 1 EDAF O=C(O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 40423139 SKCKAXNJSSPUAS-UHFFFAOYSA-N 328.347 1.833 0 1 EDAF c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1 40424926 RLKIXFRFDGFKOP-UHFFFAOYSA-N 337.387 1.597 0 1 EDAF CCc1nc(C(=O)N[C@@H](C)C(=O)OC[C@H]2CCCN2C)cs1 82070868 UQWZBRFIESMVHN-WDEREUQCSA-N 325.434 1.461 0 1 EDAF CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95677863 TWVDNKQJDYICCW-FMKPAKJESA-N 336.436 1.226 0 1 EDAF N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1N1CCCCC1=O 95920847 FHAABBQZMYZFKY-RDJZCZTQSA-N 337.427 1.672 0 1 EDAF in-vitro O=C1NCCCC[C@@H]1NCc1ccn(Cc2ccccc2)c(=O)c1O 96173247 UTHFJVFVBLVONK-INIZCTEOSA-N 341.411 1.361 0 1 EDAF CCCNC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 250376198 FJDRIMCESNQYSC-WVZRYYJFSA-N 332.425 1.556 0 1 EDAF O=S1(=O)NCCN1C[C@@H](O)Cn1c2ccccc2c2ccccc21 653775510 FRCDZLULLXDCGH-CYBMUJFWSA-N 345.424 1.305 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cnc(Cl)[nH]c-3n2)c1 587141962 GQMPLFDMQGRGRZ-UHFFFAOYSA-N 327.728 1.411 0 1 EDAF CCOC(=O)C(F)(F)[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587369270 XTERPCVZOUVBLJ-MRVPVSSYSA-N 339.298 1.739 0 1 EDAF CC(C)(C)C(=O)C[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963210251 ZCIJPZOJCHGTOW-XQQFMLRXSA-N 344.415 1.214 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc(C4(O)COC4)c3)cnc21 1772611349 SOSXQHOSAPTCFP-UHFFFAOYSA-N 326.356 1.193 0 1 EDAF CC1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1 12472621 DUKCBBYKIZRDNV-UHFFFAOYSA-N 325.601 1.422 0 3 EDAF COC(=O)C[C@@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1 169327433 GYYXXYUQEMASKI-FZMZJTMJSA-N 326.805 1.835 0 1 EDAF C[C@H](O)[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@H]2CO 169645292 JGQSZDXLOBDRPQ-ASKCDIFVSA-N 342.439 1.833 0 1 EDAF CCOC(=O)[C@]12O[C@](OCC)(CC1(OCC)OCC)C1(CC1)C2=O 1860235 QJLOOONEUDYYTN-WBVHZDCISA-N 342.388 1.574 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 6010229 JLVNEHKORQFVQJ-OPTDIUSFSA-N 343.423 1.317 0 1 EDAF in-man CC(=O)C(Sc1ccc2nnc(-c3ccncc3)n2n1)C(C)=O 100707614 BEOJCPPZTJQEPG-UHFFFAOYSA-N 327.369 1.825 0 3 EDAF COc1cc(O)c2c(c1)OC[C@@]1(Cc3c1cc(O)c(OC)c3O)C2=O 2356505320 ACTHIKXCTUAFMU-GOSISDBHSA-N 344.319 1.890 0 1 EDAF Nc1nn(CCN2CCOCC2)c(N)c1-c1nc2ccccc2s1 114401298 YTXQITPASOCLFP-UHFFFAOYSA-N 344.444 1.656 0 1 EDAF Nc1ccn(CCCNC2CCN(Cc3ccccc3)CC2)c(=O)n1 61922386 NHYNPIXYRQAHRW-UHFFFAOYSA-N 341.459 1.470 0 3 EDAF CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1ncc(C(=O)OC)s1 61903162 GNPSZVWNXUSZNW-AWEZNQCLSA-N 325.390 1.659 0 3 EDAF Cc1cnc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 210671576 LXTAGTIROSXVPF-UHFFFAOYSA-N 326.408 1.255 0 1 EDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1cccc(N)c1 73168843 OCNXPXPYVLZTMV-INIZCTEOSA-N 333.413 1.428 0 1 EDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1ccc(N(C)C)cc1 71341380 IGIUNEWJHAMHGJ-MAUKXSAKSA-N 331.368 1.857 0 1 EDAF O=C1c2cc3c(cc2OCN1CC(F)(F)F)C(=O)N1CCC[C@@H]1O3 72174837 ZDQNJWVOKAEPRJ-LBPRGKRZSA-N 342.273 1.996 0 1 EDAF CCC(=O)NC[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CCC1 95895843 USKATFAIQYPQIB-BQFCYCMXSA-N 330.428 1.668 0 1 EDAF N[C@@H](CCC1=CN2C=CCC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 238734293 OJUMAFDYWJDVPA-ZOBORPQBSA-N 333.388 1.358 0 1 EDAF COc1cncc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c12 586948920 NATVTZAELARJQR-UHFFFAOYSA-N 332.385 1.929 0 1 EDAF CCC12CN3CCN(CC(C3)[C@]13CC(=O)c1cc(C)cc(N)c1O3)C2 587394381 FZVROJAEZRSQIH-OJISFJIHSA-N 341.455 1.939 0 1 EDAF Cc1noc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2)c1C 13741047 HRBGBFWNTVZPML-UHFFFAOYSA-N 325.346 1.589 0 1 EDAF Cc1ccccc1NC(=S)NNC1=c2cccc(Cl)c2=NC1=O 207724594 KEVZUMBJYMMKFD-UHFFFAOYSA-N 344.827 1.408 0 1 EDAF O=C(NC[C@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1ccoc1 773862 GDCNGRPNZFISSM-ZDUSSCGKSA-N 346.314 1.824 0 1 EDAF O=C(NC1CCCCC1)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@H]1O 2356316409 GYZQVEOHAZULKW-GVDBMIGSSA-N 340.464 1.066 0 1 EDAF Cc1cccc(NC(=O)[C@@H]2C(=O)c3ccccc3N(C)S2(=O)=O)c1 4060496 QDKDLQVQQJMACN-INIZCTEOSA-N 344.392 1.965 0 1 EDAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCO 4152599 FOJOQHOVNCIBPS-WBVHZDCISA-N 344.367 1.879 0 1 EDAF C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1 6486942 XNWDSWWQEYULTM-LRDDRELGSA-N 328.416 1.349 0 1 EDAF Cc1cccc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@]23O4)c1 103109056 ZYRSXICZCQFHJM-GKUYLULISA-N 349.408 1.308 0 1 EDAF O=C(CN1[C@H]2CC[C@H]1CC(NC(=O)NC1CCCCC1)C2)NC1CC1 101509903 LKEZJLPXEUTKDS-IRXDYDNUSA-N 348.491 1.892 0 3 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(-c4nn[nH]n4)cc3)CC[C@H]2CN1 40801007 KPARJYKDRVLDID-BVUBDWEXSA-N 341.415 1.888 0 1 EDAF N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1 220672557 KTABAJYCLXLWDS-JOYOIKCWSA-N 346.778 1.875 0 1 EDAF CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] 96911113 NLMPBMBYQOMKEE-UHFFFAOYSA-N 332.234 1.311 0 1 EDAF Cn1cccc1C(=O)C[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1 96915244 OZUKJAVNGBBRQG-HZPDHXFCSA-N 326.396 1.802 0 1 EDAF CN1CCN(c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)CC1 587558903 VBZKZXVQSYWNCJ-UHFFFAOYSA-N 337.383 1.855 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(OC)c(C)cc3[nH]2)CC1 586954995 RAARTVSRAIMSDO-UHFFFAOYSA-N 338.433 1.524 0 1 EDAF O=C(Nc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1cnccn1 418348 PYEJCSXBDOJYDC-UHFFFAOYSA-N 346.412 1.950 0 3 EDAF O=C(CN1[C@@H]2CC[C@@H]1CC(NC(=O)C1CC1)C2)NCc1ccccc1 100984149 XJFUZVNFHWWKIL-QZTJIDSGSA-N 341.455 1.824 0 1 EDAF O=C(O)c1cccc2c1OC(=O)[C@@H](C(=O)NCc1ccccc1)C2 28383932 WZIBXROKSZGUOX-CQSZACIVSA-N 325.320 1.779 0 1 EDAF COC1=CC[C@]23CCN(C)[C@@]24C[C@@H](O[C@@]14O)c1ccc(OC)c(O)c13 2356534544 MLEYOIRGICHLGN-BPQTVZERSA-N 345.395 1.811 0 1 EDAF Nc1nc(N)c2c(n1)NC(=O)[C@@H](CCc1ccc(C(=O)O)cc1)C2 27107512 VZPMGIZRGFPJCC-JTQLQIEISA-N 327.344 1.083 0 1 EDAF O[C@H]1[C@H](Oc2ccccc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccn1 2356828016 IRKOMQCJJDZJBQ-WKULXVSPSA-N 328.368 1.103 0 1 EDAF CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)n2c1nc1ccccc1c2=O 13358861 UAOSLESQKDQZRL-ZIAGYGMSSA-N 342.399 1.420 0 1 EDAF biogenic N[C@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O 84687795 STGSGLZBXACHOX-MRXNPFEDSA-N 334.379 1.945 0 1 EDAF O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccc(Br)cc1 40503457 HMCVYZAQVUIHFI-LBPRGKRZSA-N 340.173 1.383 0 1 EDAF CC[C@@H](C)c1nc2nc(N3CC[C@H](NC(C)=O)C3)ccc2[nH]c1=O 82231785 GUBNURXEHQVQMF-PWSUYJOCSA-N 329.404 1.546 0 1 EDAF CC(=O)N1CCN(c2ccc3[nH]c(=O)c(CC(C)C)nc3n2)CC1 82232170 KPTPJXCGVKISAN-UHFFFAOYSA-N 329.404 1.185 0 1 EDAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1 257901158 QSZFXNZPZGERLX-YHUYYLMFSA-N 332.425 1.767 0 1 EDAF CCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)C3CC3)C[C@H]12 299850651 CNZQDSDREJHRPK-KZNAEPCWSA-N 342.439 1.886 0 1 EDAF COc1cccc(OC)c1[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O 473155159 PNISREAOYDYNHM-IRXDYDNUSA-N 332.308 1.792 0 1 EDAF O=C(NCc1nc2c(O)nc(S)nc2[nH]1)c1cc2c(s1)CCC2 587035076 NQSQVJVDZBEUOP-UHFFFAOYSA-N 347.425 1.827 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@@H](O)[C@@H](O)CO)N1 587832618 JZUNZDFWRUOHJW-AGEZSHCCSA-N 348.212 1.268 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cncc(Cl)c2[nH]1 586939702 RPAHLNKZOGBZCU-ZETCQYMHSA-N 340.796 1.384 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(Br)cc(C)c2[nH]1 586942650 OCUMNURGOUGWPI-UHFFFAOYSA-N 333.211 1.188 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3ccccc3F)C[C@H](O)[C@H]2CO)n1 2356288807 LHMPQCKHZWTQGB-DKKFBQAASA-N 345.418 1.614 0 1 EDAF Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NS(=O)(=O)c2ccccc2)c1 2356286028 JNRXWEROSDFLDH-XSLAGTTESA-N 347.436 1.551 0 1 EDAF Cn1cc(CN2CCN(CCc3ccccc3)[C@@H](CCO)C2)cn1 22932924 RZZQRGPIEWHTAW-IBGZPJMESA-N 328.460 1.531 0 3 EDAF C[C@@H](O)CN(C[C@@H](C)O)C[C@@H](O)COc1cccc2ccccc12 28763556 MTYUQXAZBSKVAX-BFYDXBDKSA-N 333.428 1.643 0 1 EDAF N[C@H](CCC1=CN2C=CCC[C@@H]2[C@@H]2CC[C@H](C(=O)O)N=C12)C(=O)O 2356603891 OJUMAFDYWJDVPA-REWJHTLYSA-N 333.388 1.358 0 1 EDAF CC(=O)C[C@@]1(O)CC(=O)c2c(Cc3cc(O)cc(=O)o3)cccc2O1 2356790514 FRDPSBQWNGPHFD-SFHVURJKSA-N 344.319 1.569 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@H]2CN(C)[C@@]3(O)C1)OCO5 38483650 ZVNSBKFBDYINRB-QRVDHSFSSA-N 331.368 1.161 0 1 EDAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC=C(CO)[C@H]2/C=C/C1=CCOC1=O 73258050 CVGAQFJUGLTZCA-NKLWHRCFSA-N 348.439 1.740 0 1 EDAF C[C@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O 36222670 JFRPFZJSSBSVOO-QEJZJMRPSA-N 349.383 1.553 0 1 EDAF CC(=O)OC[C@]1(O)[C@H](C)O[C@@H](OCc2ccccc2)[C@H]1OC(C)=O 13435773 DJUAFDACPKGQFO-QYHDQYMBSA-N 338.356 1.174 0 1 EDAF biogenic CCOC(=O)Cn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O 40940505 ZNLOFXWNBBFEPQ-UHFFFAOYSA-N 329.356 1.332 0 1 EDAF Cc1nccn1-c1nc(-c2cccc(O)c2)nc(N2CCOCC2)n1 43206683 UNUGKBSCAVJWQJ-UHFFFAOYSA-N 338.371 1.575 0 1 EDAF CNS(=O)(=O)c1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1 84712642 QNMKYSLWPZZAPO-UHFFFAOYSA-N 345.384 1.263 0 1 EDAF CC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)nc4)nc(C4CC4)n3)[C@H]2C1 221190277 AUONGMOFXLXTMZ-STQMWFEESA-N 336.399 1.585 0 1 EDAF CN(C)CCOC(=O)CNC(=O)c1csc(-c2ccccc2)n1 82072225 ODIHTDNTIMKKJB-UHFFFAOYSA-N 333.413 1.645 0 1 EDAF O=C(O)C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907507 HAYIOODQFQVPHT-CDMKHQONSA-N 342.298 1.246 0 1 EDAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1 257901157 QSZFXNZPZGERLX-CAOSSQGBSA-N 332.425 1.767 0 1 EDAF CCOC(=O)c1nc(C)c2c(c1N)C(=O)N(Cc1ccccc1)[C@H]2O 653754908 LCTZXAKOXJOSTO-INIZCTEOSA-N 341.367 1.796 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(N)=O)cc2[nH]1 586945185 AZIRECKYOOILIO-UHFFFAOYSA-N 348.384 1.279 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccc(Br)c(O)c3[nH]2)[C@@H]1C(=O)O 587970990 QCUGZJDYUDZOIT-BQBZGAKWSA-N 341.117 1.530 0 1 EDAF O=S(=O)(c1ncccc1-c1nc2c(O)nncc2[nH]1)C(F)(F)F 587127432 UTMGPJSXJOSJJE-UHFFFAOYSA-N 345.262 1.414 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891320 PXAJHAQVHSLHOC-NKWVEPMBSA-N 341.192 1.091 0 1 EDAF CC1(C)Cc2c(sc(NC(=O)c3nc[nH]n3)c2C(N)=O)C(C)(C)O1 1772583680 CNBSZMGKVNSLKF-UHFFFAOYSA-N 349.416 1.804 0 1 EDAF COc1cccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1OC 13826961 FISHUKYNBKDWJR-CMDGGOBGSA-N 342.355 1.148 0 1 EDAF CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CO1 169346450 LCOQCSWRNWGOIT-MAUKXSAKSA-N 348.443 1.870 0 1 EDAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043614 WZQHMUCVIYVOPX-GJYPPUQNSA-N 345.443 1.913 0 1 EDAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCC2)n1 2356286999 BNVWCKYTTPOFFW-YLFCFFPRSA-N 333.476 1.817 0 1 EDAF CN1CCCN(c2cncc(-c3cccc(/C=C\C(N)=O)c3)n2)CC1 118307460 QQYNGYCPUGWHFT-SREVYHEPSA-N 337.427 1.784 0 1 EDAF C[C@@H]1C[C@H](O)C2=C(CO)C[C@H](O)C[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O 39177882 XAEXFNUTMDAYTJ-AENCLALASA-N 348.395 1.715 0 1 EDAF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OS(=O)(=O)O)CC(C)=C1C(=O)C=C(C)[C@H]12 14498948 KAPRLOJNVRVRAT-IGHBBLSQSA-N 340.353 1.138 0 1 EDAF biogenic CCOC(=O)c1cn(C(=O)c2cc(OC)c(OC)c(OC)c2)cn1 45284968 FLCZCUSNDQTPPB-UHFFFAOYSA-N 334.328 1.774 0 1 EDAF COc1nccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12 586929698 HDVGGMAJXWHCOM-UHFFFAOYSA-N 332.385 1.399 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(S)nc(S)nc2[nH]1 587255564 LFJULOMIOSUNSY-ZCFIWIBFSA-N 341.462 1.532 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1cnn(CCOC(C)=O)c1)[C@@H](C2)C3=O 587433386 WZXKXMLNHXLDCO-KSSFIOAISA-N 342.351 1.944 0 1 EDAF COc1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2cn1 586929535 XLBRWKNGGARGOU-UHFFFAOYSA-N 333.373 1.182 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cncc(C)c2[nH]1 586930589 SPWBFSCKDPNNRA-UHFFFAOYSA-N 332.385 1.801 0 1 EDAF O=C(O)CC[C@H](C[P@@](=O)(O)[C@H](O)c1cccc(F)c1)C(=O)O 13470301 FHRSKHHVRQJMOP-RNCFNFMXSA-N 334.236 1.653 0 1 EDAF NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13589972 LHOBGVLPYWZLNJ-JTQLQIEISA-N 345.374 1.959 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CC(=O)O 169297248 NNXMMDLIBQXLIJ-FQLMCAECSA-N 347.367 1.323 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](N3CCCC3=O)CN1CC2 169310928 INWWWTILZXHHJN-PMPSAXMXSA-N 345.443 1.325 0 1 EDAF NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl 1857755073 VMDQSCJPYHQIPE-UHFFFAOYSA-N 334.184 1.720 0 1 EDAF Cc1nccc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1 1857582753 QMXNMZVWAITDFL-CYBMUJFWSA-N 325.347 1.876 0 1 EDAF CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 6936299 FGTSASJJGYMQCE-CYBMUJFWSA-N 342.447 1.905 0 1 EDAF COc1ccc(CN2C[C@@H](O)CN(C(=O)CC(C)C)CC2=O)cc1 105846113 JICPCVFJIGKCCF-OAHLLOKOSA-N 334.416 1.273 0 1 EDAF O=C(O)C[C@H]1CCN(C(=O)C2CC2)C[C@H]1Cc1nc2cnccc2[nH]1 2356652782 PWVOASIWVHOCIR-CHWSQXEVSA-N 342.399 1.850 0 1 EDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2OC[C@@](C)(O)[C@@H]2O)c1C 2356712408 BKIWXDGTJBVMPR-BMGDILEWSA-N 334.368 1.593 0 1 EDAF C[C@]1(C(=O)O)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)[C@H]3[C@@]23CC[C@@]4(O)OC3)C1 2356734096 QDTFOSXXRBXCIW-XJBLYOGMSA-N 348.395 1.864 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H]([C@@H](O)c1ccc(O)cc1)[C@H](O)O2 2356760257 SMHABKAUZFCZBG-GDZNZVCISA-N 348.307 1.055 0 1 EDAF CN1C(C(=O)Nc2cnccn2)=C(O)c2sccc2S1(=O)=O 40720461 DMBNYSSZBPPXBG-UHFFFAOYSA-N 338.370 1.038 0 1 EDAF CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCOCC2)C1 20463204 MCXBGCBYONUUAB-GJZGRUSLSA-N 340.464 1.694 0 1 EDAF biogenic COc1cc2c(cc1OC)[C@H](C1CCCC1)N(S(N)(=O)=O)CC2 49070749 USTNFAJVFHIJIS-INIZCTEOSA-N 340.445 1.997 0 1 EDAF CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1csc(CC)n1 82070863 PQATYYXPFDXKDI-JTQLQIEISA-N 342.417 1.710 0 1 EDAF C[C@@H](O)C(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 143586551 RMIDCDGTWBFPNH-PXAZEXFGSA-N 329.404 1.300 0 1 EDAF CO[C@@]12CN(C)[C@H]3C[C@H](O)C=C[C@]31c1cc3c(cc1CO2)OCO3 238759186 NGYREUCOBZUUHO-PBZHRCKQSA-N 331.368 1.161 0 1 EDAF Nc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2 95555117 HYDXTZXGTGSLPV-UHFFFAOYSA-N 332.381 1.714 0 1 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)c(OC)c1 254133106 TVDFWGUKMIRJAD-XBPHPIBKSA-N 325.408 1.964 0 1 EDAF c1csc(CN2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@@H]32)n1 299842201 LLRGVKGPDYTPPQ-ZOBUZTSGSA-N 337.489 1.987 0 1 EDAF CNc1ccc(C[C@@H]2CCCN(C(=O)c3cncnc3C)C2)nn1 299850827 NCBSZGBAAYZPOT-ZDUSSCGKSA-N 326.404 1.712 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ncc[nH]c-3n2)cc1 586940782 FWKMJBWYWQISPF-TWGQIWQCSA-N 329.385 1.703 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2cc(Br)c(F)c(F)c2[nH]1 586887094 DSWAUVVVIKVZKI-SCSAIBSYSA-N 335.104 1.982 0 1 EDAF CCOC(=O)[C@]1([C@H]2COCCC2=O)NCCc2cc(C)c(F)cc21 962378566 SVRGREDPCJFMSL-KSSFIOAISA-N 335.375 1.644 0 1 EDAF Cc1nc(O)nc(O)c1[C@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963035197 WNPOTKXRFIHZPV-PSLIRLAXSA-N 326.356 1.339 0 1 EDAF Cn1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)[nH]c3ccccc3c21 13615897 QBDQQAGZGMLKRQ-NSHDSACASA-N 325.368 1.929 0 3 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2NC(C)=O 169371369 ZNYKVSKTBZNVOA-YHUYYLMFSA-N 346.383 1.289 0 1 EDAF NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(F)cc2)cc1 1857651039 WGUVCBLSLVMBON-UHFFFAOYSA-N 348.359 1.213 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C(C)(C)C)oc2C)[C@@H](O)[C@@H]1O 2356290365 QRGAIUBMWSRIBD-OBCWZRDOSA-N 325.405 1.372 0 1 EDAF CC[C@@H]1[C@@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100376962 CJDRUOGAGYHKKD-IIVUZCBXSA-N 326.440 1.555 0 1 EDAF in-man CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccs1 102342078 PDKIQXOZUHCTAE-MKVLZVNKSA-N 347.396 1.799 0 1 EDAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2 14435539 XRFNWLUYIPSCPB-WBVHZDCISA-N 348.307 1.509 0 1 EDAF biogenic COc1cc2c(cc1O)[C@@H]1Oc3cc4c(cc3[C@@]1(O)CO2)OCO4 14648494 PAURLKLZDUKKLK-IRXDYDNUSA-N 330.292 1.843 0 1 EDAF biogenic CCOC(=O)c1c(N)cc(O)n1-n1c(C)nc2ccccc2c1=O 98084366 CYTAVVKZAPFOBB-UHFFFAOYSA-N 328.328 1.282 0 1 EDAF Cn1ccnc1CN1CCN2C[C@H](Oc3cccc(F)c3)C[C@@H]2C1 299843252 PBQSYVYNGVOIAJ-NVXWUHKLSA-N 330.407 1.897 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CCN[C@H](C(=O)OC)C1)CC2=O 587478286 AOYBUOKIIXCGJE-UGSOOPFHSA-N 333.384 1.974 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(c(C(=O)O)nn3C)C1)O2 587391228 LTVBXQGPKXIMPD-GOSISDBHSA-N 341.367 1.902 0 1 EDAF CCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(OCC)c1 169317314 HFJVIOOJHQHOBJ-CQSZACIVSA-N 339.436 1.964 0 1 EDAF CN1CCCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1 169352940 IKQKARNYHFFILV-UHFFFAOYSA-N 338.411 1.798 0 1 EDAF C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\C=C/c1ccccc1 169687930 SSZBOFYQGOTBJF-JVHYXRFZSA-N 332.359 1.768 0 1 EDAF O[C@@](Cn1cncn1)(Cn1cc(C2CC2)nn1)c1ccc(F)cc1F 1857561787 MEBXJRIUFSGWEJ-MRXNPFEDSA-N 346.341 1.613 0 1 EDAF COC(=O)c1ccc(-c2cn(CC(=O)N=c3cc(C)o[nH]3)nn2)cc1 1857621002 PFDCPKFWOYTRRL-UHFFFAOYSA-N 341.327 1.089 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)Nc1nccs1 4556088 FQZTUZUDFHNJDI-LFSVMHDDSA-N 331.397 1.669 0 1 EDAF CNC(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 103264646 PBZCTRLTPLJMHU-CYBMUJFWSA-N 344.412 1.682 0 1 EDAF Cn1ccnc1CN1C[C@H](F)[C@@H](OCc2nc3cccnc3[nH]2)C1 2356489253 QDCSVEAQYBLUFF-AAEUAGOBSA-N 330.367 1.431 0 1 EDAF CSc1nc2ccc(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32139432 ZPWCGYHYDKHOAJ-DDHJBXDOSA-N 330.793 1.023 0 1 EDAF C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCNCC1 82083422 GNNLVGXOPJOHFB-NSHDSACASA-N 348.428 1.343 0 1 EDAF NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1 149296058 URKSNHXMPKDXME-GOSISDBHSA-N 328.368 1.440 0 1 EDAF NC(=O)c1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1 96933962 YSWDCVWXIBDOJB-UHFFFAOYSA-N 328.353 1.014 0 1 EDAF COCCCNC(=O)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 35310542 ZDILUDXOCRQYNR-WTANOLMUSA-N 343.427 1.471 0 1 EDAF biogenic c1ccc(CN2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@@H]32)nc1 299842879 JRQZWEWCIWNVSZ-FHWLQOOXSA-N 331.460 1.926 0 1 EDAF CC(C)Oc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1Br 586890071 NFCVFRLWXWVRSH-PWSUYJOCSA-N 345.193 1.499 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(N)c(N)cc2[nH]1 587224994 LZBCQKFANKGGSX-SNVBAGLBSA-N 325.372 1.811 0 1 EDAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c[nH]c(=N)[nH]c-2n1 587194240 OUXRMSMPHRVTMU-VIFPVBQESA-N 335.412 1.235 0 1 EDAF Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1S(N)(=O)=O 587562459 BBLQCKNKPIXVLV-UHFFFAOYSA-N 332.341 1.059 0 1 EDAF CCNC(=S)Nc1cc(-n2cnc(CN3CCCCC3)c2)ncn1 1772580795 GZZAZSXRJGDOHK-UHFFFAOYSA-N 345.476 1.955 0 1 EDAF COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)NCc1ccncc1)C2 12077931 GBMJVISKSAIFBD-AWEZNQCLSA-N 341.411 1.990 0 1 EDAF CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)O 16043072 KTENWUOGPYYYTE-FVMDXXJSSA-N 347.367 1.965 0 1 EDAF biogenic COC(=O)[C@H]1[C@@H](O[P@@](=O)(O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169340849 WJTKWTJTOSZMKO-CYUUQNCZSA-N 339.328 1.538 0 1 EDAF COC(=O)CNC(=O)c1sc2nc3ccc(OC)cc3cc2c1N 1857543025 VIDHZARRYJWCFK-UHFFFAOYSA-N 345.380 1.943 0 1 EDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1cscn1)CC2 1857765039 ZRNOMBAFEHQLMH-UHFFFAOYSA-N 332.433 1.178 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccc(F)c1 4564612 CHLKQRUPGWGTPZ-CJXOWJITSA-N 328.343 1.961 0 1 EDAF COc1cccc2c(=O)c(NC(=O)NCCCn3ccnc3)c[nH]c12 6746719 SXJIIQIHMDGXHI-UHFFFAOYSA-N 341.371 1.945 0 1 EDAF CCN1C[C@@H]2CC(NC(=O)c3nn(C)c4ccccc34)C[C@@H](C1)N2C 101258787 UEXYSYZWQCAMIT-GJZGRUSLSA-N 341.459 1.470 0 1 EDAF NC(=O)[C@@H]1CCCN(C[C@H](O)COCc2ccc(Cl)cc2)C1 103785974 DWUIIZMQWRWGOL-HIFRSBDPSA-N 326.824 1.415 0 3 EDAF N[C@H]1CN(C(=O)c2ccc3ncccc3c2)C[C@H]1C(=O)N1CCCC1 28954920 PJNRCHOZYOKCRO-CVEARBPZSA-N 338.411 1.257 0 1 EDAF O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1O)CC2 28233022 MNECXAQPOPQUGS-DLBZAZTESA-N 329.444 1.718 0 1 EDAF CC(=O)OC[C@]1(C)[C@H](C)OC(=O)C[C@]23CC(=O)O[C@]2(C)CC[C@@]13O 2356682108 NGWVVHGYVMUDDC-SKPIDZIXSA-N 340.372 1.108 0 1 EDAF Cn1c(C(=O)NC[C@H](N)C(=O)O)cc2c(Br)cccc21 43064572 VXMREKWHJRDVPN-VIFPVBQESA-N 340.177 1.083 0 1 EDAF O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC[S@](=O)C1 49109663 BEKYTVSHBMXCAV-LFVRLGFBSA-N 336.413 1.336 0 1 EDAF O=C(c1ccccc1)N1C(=S)NN[C@@]12Nc1ccccc1NC2=O 96932638 NZVWXTZMDMFHCO-MRXNPFEDSA-N 339.380 1.240 0 1 EDAF CNC(=O)C[S@](=O)C[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1 253638677 NUWWATJCPPEDJK-QOAZOABKSA-N 342.892 1.870 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)Cc1ccco1 618014403 XTEKHLGKAKJJKD-JDFRZJQESA-N 342.399 1.446 0 1 EDAF CC(C)CN1C[C@H]2CCN(Cc3cccnc3)CC[C@@H]2S1(=O)=O 299842211 LTURERPUCPWMGP-SJORKVTESA-N 337.489 1.964 0 1 EDAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(O)nc(O)nc4[nH]1)(C3)C2 587949972 HAWYBEJMDRZSAI-KBDCMEBJSA-N 344.371 1.918 0 1 EDAF COC(=O)C(=O)c1c(-c2ccnn2C)[nH]c2c(C(=O)O)cccc12 587639027 MQGOJCXEIHWYSX-UHFFFAOYSA-N 327.296 1.622 0 1 EDAF CCOC(=O)[C@@H]1CCOC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452836 LVKPLLBTDSQNSX-VEVIJQCQSA-N 332.352 1.781 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(C[C@@H](O)CO)N1 587824717 CRZWUCXCDVBDAD-PWZJLYFZSA-N 348.212 1.053 0 1 EDAF COCCN1CC[C@@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962727979 BNPGHBUZUCHCSW-HOCLYGCPSA-N 342.361 1.880 0 1 EDAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2C2(CCS(=O)CC2)N1 962958940 DDOQSGROVVCATI-ZKFFILFJSA-N 349.786 1.955 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)[C@H]2CO[C@H]1C[C@@H](C(=O)O)C2 962930154 KNKHLPUIZCHWNE-MVWRLGRASA-N 344.411 1.239 0 1 EDAF COc1cc2c(cc1OC)[C@]1(C=CO[C@H](CO)C1=O)N(C)[C@@H](C)C2 962640693 RRBLVEVTWDZIFT-LSKLOWJMSA-N 333.384 1.249 0 1 EDAF COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)NCCc1cc(Cl)ccc13)N2 963377848 DSIPATHNDAGIQN-XYPHTWIQSA-N 336.819 1.375 0 1 EDAF COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1/C=C/c1ccccc1 12384283 QIHLJTBQJBLTBV-DYSHZOSISA-N 346.379 1.618 0 1 EDAF CCN(C)C(=O)[C@@H](C)N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1 1857589571 JNQGAYSHKJDZCY-SNVBAGLBSA-N 332.408 1.348 0 1 EDAF COc1ccc(CCN2C(=O)C[C@@]34C=C[C@@H](C[C@@H]3C2=O)O4)cc1OC 6009927 GYSJNVIJWYPSLE-KSMMKXTCSA-N 343.379 1.719 0 1 EDAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC[C@@H]1C(=O)O)C(=O)C2 6393288 DYGAXWJALKUPLE-UEKVPHQBSA-N 329.418 1.261 0 1 EDAF Cn1c(CO[C@H]2CN(C(=O)c3ccno3)C[C@@H]2F)nc2ccccc21 2356775393 MJLUYLSUKRGMOK-NHYWBVRUSA-N 344.346 1.941 0 1 EDAF CCc1nc(C(=O)N[C@@H](C(=O)N2CCCNCC2)C(C)C)cs1 82070187 JQIQJIOEZPFSHX-CQSZACIVSA-N 338.477 1.282 0 1 EDAF Cc1cc(NC(=O)c2ccc3nc4n(c3c2)CCCNC4=O)no1 147094486 ANDKZPJYPPFDOM-UHFFFAOYSA-N 325.328 1.719 0 1 EDAF Cc1c(Sc2cccc(Cl)c2)n(OCCO)c(=O)[nH]c1=O 98082175 HURYZLQAIDUSCF-UHFFFAOYSA-N 328.777 1.071 0 1 EDAF Cc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1 96908720 YRRUTSUZUKXGPX-UHFFFAOYSA-N 328.397 1.949 0 1 EDAF COc1cc(CCNC[C@H](O)c2ccc(O)c(OC)c2)ccc1O 95851505 CWPGTQFOKMYLBR-INIZCTEOSA-N 333.384 1.981 0 1 EDAF O[C@H]1C=C[C@@H](O)[C@H]2[C@@H](O)CCC3(Oc4cccc5cccc(c45)O3)[C@H]12 299830366 MTHUNPKHURTKGB-ZJWNOPSBSA-N 340.375 1.986 0 1 EDAF CCN(CC)C(=O)[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CO1 299849361 LCOQCSWRNWGOIT-QAPCUYQASA-N 348.443 1.870 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(CC(=O)OCC)[nH]c2c1 587779032 WYIJRUAPLBZVFB-UHFFFAOYSA-N 339.417 1.747 0 1 EDAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252768 LEZBYKPLKCNFMV-UHFFFAOYSA-N 346.416 1.681 0 1 EDAF CC(=O)NCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O 14959916 JHXGGYJKJOYYBQ-UHFFFAOYSA-N 334.763 1.458 0 1 EDAF Cc1cnc(CO)c2nc(CCc3cn4c(n3)-c3ccccc3C4)nn12 169704373 DVCBKKQNCIKRPU-UHFFFAOYSA-N 346.394 1.935 0 1 EDAF CCCC(=O)OCSc1ccccc1C(=O)NCC(=O)OC 1857560671 HUPKTAJUNQESBN-UHFFFAOYSA-N 325.386 1.982 0 1 EDAF CN1CCN(c2nc(COc3ccccc3Cl)nc(=N)[nH]2)CC1 1857598125 GPGHBMYFNAXDPU-UHFFFAOYSA-N 334.811 1.268 0 1 EDAF N=C1NC[C@H](CCCCN2CCN(CCc3ccccc3)C2=N)N1 1857751510 ZDPUPGUNBRLRDM-INIZCTEOSA-N 328.464 1.448 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1 212352 XCCWLMZOSNKBLM-UHFFFAOYSA-N 338.389 1.661 0 1 EDAF N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O 58660674 HQTYAKTTZLHJLL-XCDZQEORSA-N 346.471 1.883 0 1 EDAF in-vitro CC(C)[C@@]12O[C@@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@H]3C[C@H]3O[C@]13[C@@H]2O 102408833 CPHCTJCPWHEHJK-OWTWMBPWSA-N 344.407 1.892 0 1 EDAF COC1=CC[C@@]23CCN[C@@]24C[C@@H](O[C@@]14O)c1ccc(OC)c(O)c13 2356784256 NWAWKRPVKNKDPT-IEGACIPQSA-N 331.368 1.468 0 1 EDAF O=C(O)[C@@](Br)(Cc1cnc2ccccn12)P(=O)(O)O 72118246 GTBITWXVDWEVJW-SNVBAGLBSA-N 349.077 1.230 0 1 EDAF CN(C)CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccc(F)cc1 299841871 APFLKPZFZMSYCO-ULQDDVLXSA-N 336.407 1.776 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cccc(Cl)c3[nH]2)CC1 586954999 RERQIKRKEQSUQR-UHFFFAOYSA-N 328.825 1.860 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3ccc(CO)cc3[nH]2)CC1 586952352 IUSJKKPAZGGPNI-UHFFFAOYSA-N 337.445 1.974 0 1 EDAF Nc1ncc(-c2cccc(-c3nc4c(O)nc(S)nc4[nH]3)c2)cn1 587254159 HXXITAGCJWPSRR-UHFFFAOYSA-N 337.368 2.053 0 1 EDAF CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1 587556836 ZYJDASSYVPKQOM-KKFJDGPESA-N 344.371 1.007 0 1 EDAF Cc1ccnc2c1CCN[C@]2(c1ccc(OCCO)cc1)C(C)(C)O 963073604 WGTMWXVVMFDPAC-FQEVSTJZSA-N 342.439 1.921 0 1 EDAF CCN(CCCN1C=CN(C)C1=CN=O)S(=O)(=O)C(F)(F)F 1857562053 WNTYHSVSSUQTSH-UHFFFAOYSA-N 342.343 1.832 0 1 EDAF Cc1cc2c(cc3c(=O)n(CC(=O)NCc4ccccc4)ncn32)o1 5108144 BTJUCFRTFRRASZ-UHFFFAOYSA-N 336.351 1.867 0 1 EDAF Cc1cccnc1CCNC(=O)C[C@@H]1C(=O)NCCN1CCC(C)C 11667880 NFUPUHUPLFPRIT-QGZVFWFLSA-N 346.475 1.285 0 1 EDAF COCc1noc(-c2ccc(N(C)Cc3cn(C)nc3C)nc2)n1 19838615 YGKHLDXSKJXIEX-UHFFFAOYSA-N 328.376 1.956 0 1 EDAF COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2C(=O)O)n1 1857609393 HBXDUKXVYORPTO-UHFFFAOYSA-N 337.313 1.436 0 1 EDAF O=C1[C@H](O)N=C(c2ccccc2)c2cc(Cl)ccc2N1CCO 2005522 ZPCPWNCFYGEMEO-INIZCTEOSA-N 330.771 1.835 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccc(F)c1 4564613 CHLKQRUPGWGTPZ-OJXGSEEGSA-N 328.343 1.961 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C(C)(C)C)oc2C)[C@H](O)[C@@H]1O 2356290362 QRGAIUBMWSRIBD-FATJJJSSSA-N 325.405 1.372 0 1 EDAF COc1ccc(Cn2c(CCC(=O)O)nc3ncccc3c2=O)cc1 6808438 DOUWNPLDMPQBSJ-UHFFFAOYSA-N 339.351 1.866 0 1 EDAF N[C@H](CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386629 SIOOFUCZBZQYKE-LLVKDONJSA-N 333.344 1.304 0 1 EDAF endogenous,in-vitro NC[C@H]1Cc2c([nH]c3ccc(C(=O)Nc4cccnc4)cc23)C(=O)N1 29125440 UIEKGJBMPVEDTQ-GFCCVEGCSA-N 335.367 1.428 0 1 EDAF O=C(CN1CCCC1)Nc1cccnc1C(=O)Nc1nccs1 28344798 MAKCWVVRARKSLJ-UHFFFAOYSA-N 331.401 1.825 0 1 EDAF CCC(=O)NCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O 28527148 RJMXOKSRRWLICI-UHFFFAOYSA-N 330.388 1.635 0 1 EDAF COC(=O)c1ccc(CN2C(=O)[C@@H](C)ON=C2c2ncccc2C)o1 61928323 NXFRWZKAVPUTND-LLVKDONJSA-N 343.339 1.879 0 3 EDAF Cc1cnc(N)c(CNC(=S)Nc2ccc3oc(=O)[nH]c3c2)n1 71281192 XHWYIDSLVDAPOA-UHFFFAOYSA-N 330.373 1.288 0 1 EDAF Cc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCN(C)C)co2)cc1 82074023 ZXQOZJFSBOASNM-UHFFFAOYSA-N 345.399 1.827 0 1 EDAF CC(=O)O[C@@H]1CC[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 87723434 QSMMSROGHQAUSB-PHXPKGLYSA-N 329.396 1.993 0 1 EDAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1cnc1ccc(N)cc12 140830994 DCVCQGWXNQYASD-UHFFFAOYSA-N 347.334 1.984 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCCCCC1 618014417 YGMSRMCSOXGPRN-ZQIUZPCESA-N 330.432 1.597 0 1 EDAF CN1C(=O)[C@]2(Cn3nncc3CO2)c2cc(Br)ccc21 473086404 HTBDNOGBVRXRNF-ZDUSSCGKSA-N 335.161 1.443 0 1 EDAF CC(=O)N1[C@H]2CCN(C(=O)c3cncc(C)c3)C[C@@H]2C[C@@H]1CN(C)C 299841939 FGZHZXGBPKNPAA-KSZLIROESA-N 344.459 1.403 0 1 EDAF O=C(NCCCN=c1[nH]c2ccccc2[nH]1)C1CCC(CO)CC1 473171717 VDLLUETWNUDAIS-UHFFFAOYSA-N 330.432 1.702 0 1 EDAF Cc1ccnc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc12 586960552 ZVUWPWZCEURYAG-HNNXBMFYSA-N 332.385 1.735 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401609 UFPTVRYXEAYVBF-VHKJUGFYSA-N 344.411 1.937 0 1 EDAF COC(=O)c1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cn1 586927144 USJALUGZAOOSPG-UHFFFAOYSA-N 331.353 1.815 0 1 EDAF COCCn1ccnc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963510163 OWHNJPZULKGMRZ-SWLSCSKDSA-N 331.372 1.232 0 1 EDAF COC(=O)CCCNC(=O)[C@H]1CCC(=O)N(CCc2ccccc2)C1 11873046 LUBIESDWDPVCAU-INIZCTEOSA-N 346.427 1.537 0 1 EDAF CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169309310 WHQLYJSNDOIVHJ-HPTBWKMGSA-N 334.372 1.257 0 3 EDAF CN1C(=O)[C@H]2N[C@@H](/C=C/c3cccc(Cl)c3)N(C)[C@H]2N(C)C1=O 169351002 JTPRUPCZQCGCFK-FRDZHKLRSA-N 334.807 1.433 0 1 EDAF NC(=O)[C@H](CC1CC1)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207358099 LXIXVJOOIGSZFJ-ZDUSSCGKSA-N 344.415 1.527 0 1 EDAF C[C@@]1(C(=O)N[C@@H]2CCCCNC2=O)CON=C1c1ccc(Cl)cc1 769235 VYVXPSDUHQSFAK-CXAGYDPISA-N 349.818 1.866 0 1 EDAF CCOC(=O)N1CCC(NC(=O)c2nc(-c3cccnc3)no2)CC1 6841816 LQGVYFJGQJVLBI-UHFFFAOYSA-N 345.359 1.482 0 1 EDAF Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 102062678 IJXXGWSYQSIGEA-UHFFFAOYSA-N 345.305 1.623 0 1 EDAF Nc1nc(N2CCNCC2)c2nc(-c3ccc(F)cc3)sc2n1 66099847 NQELVURVHKIMJG-UHFFFAOYSA-N 330.392 1.884 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@H](OC)CO[C@@H]1O2 2356506223 FTVIXJJOYJIILO-DJCROIMJSA-N 344.319 1.778 0 1 EDAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](N)CO[C@@H]23)n1 2356839064 MFSJGPJHIOXVDB-ZCDTZLGTSA-N 328.372 1.058 0 1 EDAF O=C(NCCc1ccncc1)[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1 96100512 UMICXFLVXAYPFS-KZNAEPCWSA-N 329.444 1.772 0 1 EDAF O=C(O)C[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907730 VXRNUGHLEKMVAC-GAFUQQFSSA-N 344.314 1.470 0 1 EDAF CCS(=O)(=O)c1ccccc1-c1nc2c(O)nc(S)nc2[nH]1 586922472 OIYQSSIUCILJAA-UHFFFAOYSA-N 336.398 1.808 0 1 EDAF C[C@H]1CCC[C@H](C)N1C(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 15890293 SJMGCLZKPVQFKD-FBZYFPJBSA-N 330.428 1.973 0 1 EDAF CCN1C=CN(CCN(C)S(=O)(=O)C(F)(F)F)/C1=C/N=O 206975504 HVFQKNZVBYEBFY-CMDGGOBGSA-N 328.316 1.442 0 1 EDAF C[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@@H](CN4)N(C)[C@H]2CC1 2356307124 YDBLBPTXRXVKIU-FCLUMBPUSA-N 327.428 1.758 0 1 EDAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cnccn1 4546855 LRPXQUNJSOSRLG-ZBFHGGJFSA-N 348.447 1.793 0 1 EDAF OC1(c2ccccc2F)C[C@@H]2CC[C@H](C1)N2CCN1CCOCC1 22919119 GNWGWWHOAXEVLW-MCPYQZEQSA-N 334.435 1.972 0 3 EDAF O=C1C[C@H]2[C@@H]3CCN(c4ccc(CCO)cc4)[C@@H]3[C@H]1[C@@H]1OCC[C@@]21O 2356543272 MYHKJABAUFWFKY-ULFLFZEMSA-N 343.423 1.155 0 1 EDAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356846043 OJRIVZRKOGCYKY-YEKUOFLBSA-N 347.459 1.805 0 1 EDAF O=C1CC[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H]1O 13384141 QYTZDHMMNGJCNX-YJYMSZOUSA-N 328.364 1.935 0 1 EDAF biogenic COC(=O)C[C@H]1Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1 14695551 CVDVPYTVGZWTON-LLVKDONJSA-N 332.308 1.904 0 1 EDAF biogenic O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccccc3Cc3nn[nH]n3)CC[C@H]2CN1 40466939 LASCQWNVDYCXJE-AYDFFVQHSA-N 341.415 1.737 0 1 EDAF O=C(Cc1noc2ccccc12)N[C@H](C1CCNCC1)C1CC(O)C1 230533174 AINRVJYJMMAPNP-SVGDTCPJSA-N 343.427 1.626 0 1 EDAF O=S(=O)(c1ccccc1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95865631 LAXPPDRCOQDHEG-GVDBMIGSSA-N 330.409 1.630 0 1 EDAF CC[C@H](C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccccc2)nc1O 254142650 FXRWSLYYMVPZDH-LBPRGKRZSA-N 336.395 1.782 0 1 EDAF Fc1cccc(CCCNCCc2ccnc(-n3cncn3)n2)c1 299854121 UOAZJADPQDGMBI-UHFFFAOYSA-N 326.379 1.961 0 1 EDAF C[C@H](c1nc2cccc(S(N)(=O)=O)c2[nH]1)n1cc(Cl)cn1 587082327 OMWOEMVXLHVZQW-SSDOTTSWSA-N 325.781 1.670 0 1 EDAF Nc1nc(O)c2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2n1 587117680 IBOPDUITFFJVQW-UHFFFAOYSA-N 339.281 1.782 0 1 EDAF CCOc1n[nH]c(-c2nc3cnnc(O)c3[nH]2)c1Br 586980322 VAQMVMPUXPNBGP-UHFFFAOYSA-N 325.126 1.610 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(C1=C[C@@H]3NC=CN3C=C1)NCC2 962931426 NJQRONPLCIJLPS-UYAOXDASSA-N 336.439 1.906 0 1 EDAF COC(=O)c1ccc(CNC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 5520269 ADAWEUHCYBVIDX-KBMXLJTQSA-N 343.379 1.845 0 1 EDAF O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@@H]1CCOC1 11870625 IOIHFFSFZFLAIF-ZIAGYGMSSA-N 325.368 1.600 0 1 EDAF NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2cccs2)cc1 1857768339 GGVOHPJUZCDNRF-UHFFFAOYSA-N 336.398 1.136 0 1 EDAF NC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1 103224342 WNJIAXGDQGGAGP-YRNVUSSQSA-N 329.406 1.859 0 1 EDAF CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)cn3ccnc23)C1 22928237 SQCJCBMXZOOJRE-CYBMUJFWSA-N 335.839 1.353 0 1 EDAF Cc1n[nH]c(N)c1-c1nc2c(F)cc(S(N)(=O)=O)cc2s1 114399879 FUDLGGGXXSVQGI-UHFFFAOYSA-N 327.366 1.364 0 1 EDAF CC(C)[C@@H](CNO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 26260607 GBVOYECWDKSNKD-UKRRQHHQSA-N 333.388 1.531 0 1 EDAF CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27417715 CZKWJYBHLZFPAO-UHFFFAOYSA-N 345.374 1.972 0 1 EDAF CC1(C)N=C(N)N=C(N)N1OCCCSc1ccc(F)cc1 27309666 PEFCCSWJVULFQW-UHFFFAOYSA-N 325.413 1.921 0 1 EDAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(O)C=C2CC[C@H](OC(C)=O)[C@@H](C)[C@]21C 2356615223 ADUFGFCEYIJGTE-GWCKDIQTSA-N 336.384 1.871 0 1 EDAF CC=C(C=C(C)C=CC=CC[C@H](C)[C@@H](O)[C@H](O)C(N)=O)C(=O)OC 2356819739 FEQKQISWJNDCPC-IMJJTQAJSA-N 337.416 1.398 0 1 EDAF O=C1NC(=O)N(Cc2ccco2)[C@@H]2NCN(Cc3ccccc3)C[C@H]12 215295099 KKIPSVQRKDQDOG-HOTGVXAUSA-N 340.383 1.337 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC)N(C[C@@H]2O)[C@H]3C1)OCO5 139225745 UTDHPQRGDUUFNN-GTQNRYLJSA-N 331.368 1.332 0 1 EDAF CCn1c(-c2nonc2N)nc2cncc(OC3CCNCC3)c21 40953834 BGZVXNSBCSLMND-UHFFFAOYSA-N 329.364 1.214 0 1 EDAF Nc1nc(NC2CCCCC2)c2ncn(/C=C3/CC3(CO)CO)c2n1 84723318 YUYKDXIIYKGFSM-XFFZJAGNSA-N 344.419 1.369 0 1 EDAF Cc1noc(-c2ccc(N3C[C@H](Cn4cncn4)OC3=O)cc2F)n1 96928839 BOIGBKSDQXNXOZ-NSHDSACASA-N 344.306 1.801 0 1 EDAF Cc1ccc(CN2CC[C@H](O)[C@@H](n3ccc(O)nc3=O)CC2)cc1 299851005 SNTCODWZJROCIL-HOTGVXAUSA-N 329.400 1.455 0 1 EDAF CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccccn2)C1 299851508 GQGODANECJTTAR-IBGZPJMESA-N 343.402 1.930 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@@H](CN[C@H]3C(=O)O)C1)O2 587398500 DOOXQINAFCWEHE-FDDAGZEGSA-N 330.384 1.754 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4[C@@H](C(=O)O)NC[C@@H]41)[C@@H](C2)C3=O 587440560 OZJOFKCZJQAQRL-ZTQJHCERSA-N 343.379 1.654 0 1 EDAF COc1cc2c3c(c1)O[C@H]([C@H]1CN(C)N[C@@H]1C(F)(F)F)[C@@H](C2)C3=O 587422569 OLUGHVYCUHAYNK-OWLDWWDNSA-N 342.317 1.808 0 1 EDAF Cn1nc(Br)nc1-n1ncc2ccc(Cl)cc2c1=O 587651788 ZTXRKKMNYDJJCW-UHFFFAOYSA-N 340.568 1.930 0 1 EDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@H]1C(=O)Nc1ccc(O)cc1 1772581796 QPFVYFOSPFNPDT-ZDUSSCGKSA-N 339.307 1.230 0 1 EDAF COc1cccc(OC)c1C(=O)NC(=O)N[C@@H]1CN2CCC1CC2 13454183 SOULIHKFBKAXIH-GFCCVEGCSA-N 333.388 1.237 0 1 EDAF N=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cc(=O)[nH]s1 13728913 MVBVNOZDVRVMNH-UHFFFAOYSA-N 328.353 1.556 0 1 EDAF CNC[C@@H](O)CN1CCc2c(cccc2Oc2cccc(N)c2)C1 1857588141 FUXUVPXXUJPRIU-MRXNPFEDSA-N 327.428 2.000 0 1 EDAF C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C 3781374 WLVUDWNXOTWOTB-YVZVNANGSA-N 347.346 1.328 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(C)c2)c1=O 1911576402 QZPPNCSVXWKFEV-UHFFFAOYSA-N 339.395 1.457 0 1 EDAF Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] 102020765 YTUPERIYDOCNCT-UHFFFAOYSA-N 343.770 1.998 0 1 EDAF CCOC(=O)N1CCN(c2c(NCc3cccs3)c(=O)c2=O)CC1 20379113 MAHAWAMCLJLSEV-UHFFFAOYSA-N 349.412 1.235 0 3 EDAF aggregator CN(Cc1ccccc1)C(=O)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61905918 RHHMBPMWRHDFAV-SOUVJXGZSA-N 348.424 1.599 0 3 EDAF COc1ccc2c(c1O)[C@]13CCC(=O)[C@@]4(O)O[C@H]2C[C@@]41N(C)CC3 238778607 ISILEFQFEYPRJE-PSMGESJCSA-N 331.368 1.239 0 1 EDAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586940186 WSXHKBUQAWONEN-VIFPVBQESA-N 347.400 1.802 0 1 EDAF Cn1c(=O)c2cc(-c3cc4c5c(cccc5n3)CC4)n(C)c2n(C)c1=O 587211080 LBQFFZMMSYKTOR-UHFFFAOYSA-N 346.390 1.890 0 1 EDAF C/C=C/C/C=C\Cc1cc2c(O)nc(O)nc2nc1[C@@H]1O[C@@H]1C(N)=O 587555102 NWAYQXFUINZCJT-AYTLPULRSA-N 342.355 1.426 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cnc3c(c1)OCCO3)NCC2 962926274 AVDFLLUZAQYCSN-QGZVFWFLSA-N 339.395 1.790 0 1 EDAF COc1nc(C[C@@H](O)COCc2ccccc2)c(OC)c(OC)n1 169353947 VYFDFHOXTSWGCM-CYBMUJFWSA-N 334.372 1.623 0 1 EDAF COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCO1 1379747 OZWJXKJMNCNUBK-DZGCQCFKSA-N 347.415 1.987 0 3 EDAF C[C@@H]1OC=C(C(=O)O)[C@H]2CC3=c4[nH]c5ccccc5c4=CCN3C[C@H]12 2356814506 CIIGIFZTXDJWEZ-TUKIKUTGSA-N 336.391 1.396 0 1 EDAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)=C(O)O 69488187 MDTPDOZXVAFDIJ-NSHDSACASA-N 333.344 1.304 0 1 EDAF endogenous,in-vitro O=C1OCC2=C1[C@H](c1cncc(Br)c1)c1cn[nH]c1N2 71281348 ZTHVOINWFCWHOG-SNVBAGLBSA-N 333.145 1.936 0 1 EDAF CC(C)[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H]1C)[C@@H]23 14770099 DSYFCKQYQRJSLW-ZYRMLZRHSA-N 337.416 1.129 0 1 EDAF biogenic COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(N)=O)cs2)c1 82083332 JRWDZDYOPAHRHP-QMMMGPOBSA-N 335.385 1.431 0 1 EDAF NC(=O)[C@H](Cc1cccc(F)c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c4cc5c(cc42)OCO5)[C@H]3C1 238767742 OMAXREMMBFIYGY-IUHNQTRMSA-N 331.368 1.675 0 1 EDAF CC(C)C[C@H]1COc2cc(N3CC[C@@H](O)C3)ccc2S(=O)(=O)N1 96020891 SUOWRRXGLLXDBZ-GXTWGEPZSA-N 340.445 1.343 0 3 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2NC(C)=O 253861143 ZNYKVSKTBZNVOA-LVQVYYBASA-N 346.383 1.289 0 1 EDAF C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccccc3)CO[C@@H]21 36356064 IJRJQCPLCONHCV-LXTVHRRPSA-N 347.371 1.255 0 1 EDAF biogenic CNS(=O)(=O)NCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586942138 HTIWOSDSXIEXRD-UHFFFAOYSA-N 342.730 1.789 0 1 EDAF COCc1cc(O)nc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1 957853828 WAWHUFFENXGRPB-UHFFFAOYSA-N 349.368 1.758 0 1 EDAF CC(C)c1nn(C)c2c1[C@@](C)(c1ccc(O)c(C(N)=O)c1)NCC2 962920568 NHYDGKQPLCIJIB-GOSISDBHSA-N 328.416 1.757 0 1 EDAF Cc1nc(C(=O)O)c([C@@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)[nH]1 962901668 KFLGREHYOADTFK-ZBEGNZNMSA-N 333.319 1.418 0 1 EDAF CCn1cc(C(=O)NCCO)c(=O)c2ccc(-c3ccncc3)cc21 5848304 HHIJPZACVRMZNP-UHFFFAOYSA-N 337.379 1.806 0 1 EDAF COc1ccc(-c2cnnc(NCCN3CCC[C@@H](O)C3)n2)cc1 12596460 DCKBWFLIBCGUKM-CQSZACIVSA-N 329.404 1.416 0 1 EDAF C[C@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 13152672 KMIAQYNPLUUBOZ-BBBLOLIVSA-N 347.396 1.125 0 3 EDAF O=C(OC[C@H]1CCOC1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 13492632 OJOTYQLMNVPQBO-VIFPVBQESA-N 348.746 1.363 0 1 EDAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@H](O)[C@@H](O)C(C)(C)O3 15216891 KXHMBKASJFMDCK-SWLSCSKDSA-N 335.356 1.121 0 1 EDAF biogenic Cc1nn([C@H](C)C(=O)NC[C@H]2CCCO2)c(=O)c2cc3occc3n12 4101157 HKGZTRVGKAGJFG-ZYHUDNBSSA-N 344.371 1.407 0 3 EDAF Cn1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n(C)c3ccccc3c21 4938648 SMWXAGLOILJZBJ-LBPRGKRZSA-N 339.395 1.939 0 3 EDAF aggregator Cc1ccc2nc3c(O)n(CC(=O)N4CCOCC4)ncc-3c2c1 103536674 FAEBWEBHXQKUSE-UHFFFAOYSA-N 326.356 1.409 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](OC(C)=O)[C@H](O)C[C@@]1(C)OC2=O 2356616903 KDFOBGDNUMYZQG-JKIFEVAISA-N 334.324 1.410 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C=c3cc4c(cc3=CN1CC2)OCO4 2356811616 BPRWYWRBMULXNL-INIZCTEOSA-N 337.375 1.564 0 1 EDAF O=C(O[C@H]1COC(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 14776969 BBUFRPRKYWVEHF-GJZGRUSLSA-N 326.304 1.994 0 1 EDAF biogenic c1cc(CN2CCOCC2)cc(OC[C@H]2CN(C3CC3)CCO2)c1 40973672 GVKSFFCGUWGTAZ-LJQANCHMSA-N 332.444 1.761 0 1 EDAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCc3cc(C(F)(F)F)ccc32)O1 199354543 SWRZJWZUZNZNNN-BEAPCOKYSA-N 348.317 1.324 0 3 EDAF COc1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)CO)cc2)cc1 40914143 YMGIHCMMYKIJNF-IBGZPJMESA-N 344.411 1.965 0 1 EDAF CCOC(=O)C(=O)Nc1ccc2c(c1)-n1cc(C(=O)OC)nc1CO2 40632068 SBRYVQWCVCCBNY-UHFFFAOYSA-N 345.311 1.053 0 1 EDAF COC(=O)c1ccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1 98209571 PWNZPCSVTUHWKU-UHFFFAOYSA-N 346.339 1.113 0 1 EDAF in-vitro CCCNC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)CC)C[C@@H]21 95894098 MKKZUTCEPYPDAO-ZMSDIMECSA-N 331.416 1.692 0 1 EDAF CC(C)C[C@@H]1C(=O)N([C@H](C(=O)O)[C@@H](C)O)C(=O)[C@H]1c1ccc(O)cc1 473197576 BWHFMRPEUIYDIE-KJEVXHAQSA-N 349.383 1.341 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1cnc(NCC(=O)O)nc1)[C@@H](C2)C3=O 587430085 RASRYHYIIYXXRZ-MEDUHNTESA-N 341.323 1.470 0 1 EDAF N=c1[nH]c2nc(Cc3cc(F)cc4c3OCOC4)nc-2c(Cl)[nH]1 587172187 YSYOULWOCJFZTJ-UHFFFAOYSA-N 335.726 1.967 0 1 EDAF CN=c1nc(C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]s1 587453700 SABCNRHTIXLNQX-HWPZZCPQSA-N 331.397 1.759 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(COCCN)[nH]c2c1 587246643 UCFOTNMDQUYGKW-UHFFFAOYSA-N 326.422 1.117 0 1 EDAF CN(C)[C@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979428 DCFNUDUWQUUVTO-LBPRGKRZSA-N 346.362 1.024 0 1 EDAF CC(C)N1CCN(C(=O)OC2CCN(c3cc[nH]c(=O)c3)CC2)CC1 206797988 JEOAGENLLSBVFS-UHFFFAOYSA-N 348.447 1.506 0 1 EDAF CNc1ccc(S(=O)(=O)NC)cc1Nc1ncnc2[nH]ccc12 204893863 GHNAHBBVAPPKKC-UHFFFAOYSA-N 332.389 1.651 0 1 EDAF COC(=O)CNC(=O)[C@]1(CC(C)C)C=CCN1C(=O)c1ccccc1 7992721 BLVFGPPDONPBHI-LJQANCHMSA-N 344.411 1.773 0 1 EDAF Cc1nccn1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1911579261 SIVMTDMPLWXIRY-UHFFFAOYSA-N 330.373 1.354 0 1 EDAF O=C(CCN1CCOCC1)N1CCC[C@H](Nc2cccc(F)c2)C1 23429271 QGAXTJAFSKEQTG-KRWDZBQOSA-N 335.423 1.951 0 3 EDAF CC1=C(C(=O)NCCN2CCN(C)CC2)C2(CCC(C)CC2)OC1=O 20279320 RXAFQCMRQRTJLH-UHFFFAOYSA-N 349.475 1.172 0 3 EDAF CC1(C)S[C@@H]2[C@H](n3cc(-c4ccccn4)nn3)C(=O)N2[C@H]1C(=O)O 28869307 TYGZOFBJMIIJRI-NTZNESFSSA-N 345.384 1.028 0 1 EDAF O=C1N[C@@H]2CCN(C(=O)c3cccnc3)[C@@H]2C(=O)N1c1ccccc1 4236355 ZRLXNFWQFZOGHE-CABCVRRESA-N 336.351 1.421 0 1 EDAF biogenic COCC(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226108361 JJSHKENNJOTJRO-ZVWUFJHRSA-N 343.305 1.604 0 1 EDAF O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCOCC1 84711318 GAOVJQOWJLABCV-QGZVFWFLSA-N 341.407 1.990 0 1 EDAF COc1ccc2c(OC)ccc(C(=O)O[C@@H](C(N)=O)[C@]3(C)CO3)c2c1 473117384 ZDFVSJQZRZZOJD-YJBOKZPZSA-N 345.351 1.657 0 1 EDAF COc1ccc([C@@H](c2c(O)nc(O)nc2O)c2c(O)n[nH]c2C)cc1 653758729 VOFXGUNTXLPVNA-LLVKDONJSA-N 344.327 1.519 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3ccc(CO)cc3[nH]2)cc1 586930799 YSBMZNKEWNSSSC-UHFFFAOYSA-N 331.397 1.488 0 1 EDAF CCCC[C@H](CC(=N)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819896 ZDMXECWUWZELES-DGCLKSJQSA-N 328.457 1.758 0 1 EDAF c1cc(-c2n[nH]c3cnc(-n4ccnc4)cc23)nc(N2CCNCC2)c1 205271533 BDYUVBLOKBRWER-UHFFFAOYSA-N 346.398 1.615 0 1 EDAF O=S(=O)(c1ccccc1)n1ncc2c(N3CCNCC3)nccc21 1857760070 HMUKWZNLUMBTME-UHFFFAOYSA-N 343.412 1.078 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O 2356293856 LFKJAABWAFRRTG-XYJRDEOASA-N 333.306 1.192 0 1 EDAF CO[C@@H]1C[C@@H]2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@H]12)OCO4 2356482596 OLKFANWXSFZICZ-MDBBBPFLSA-N 331.368 1.777 0 1 EDAF CC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2cccs2)n1 2356815561 CTBOISXDFRSDRY-RJZRQDKASA-N 346.412 1.288 0 1 EDAF CCCNC(=O)CCn1cc(-c2ccc(OC)cc2)nc1CCN 36383461 PENCRWKQMVSVMM-UHFFFAOYSA-N 330.432 1.976 0 3 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2C[C@H](OC)[C@@H]1N2C 40712852 VHNFNHMRSQZOLD-GVRJEKJASA-N 333.384 1.493 0 1 EDAF COC[C@H](C)Nc1nc(N2CCN(c3ncccn3)CC2)ncc1C 82203357 YRRNIYNTZRISGF-AWEZNQCLSA-N 343.435 1.348 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(CC(=O)N(C)C)CC1)O2 587396590 UKJYJXLVVNPLHL-UHFFFAOYSA-N 331.416 1.465 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@@H](CN[C@@H]4C(=O)O)C1)[C@@H](C2)C3=O 587438231 DETUCARCOJKLGZ-YPECDAGJSA-N 343.379 1.654 0 1 EDAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cncnc3[nH]2)cc1 587229054 ZNRNTUUSINDVQP-UHFFFAOYSA-N 340.343 1.851 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c([C@H]3CSCC(=O)N3)nc2c1 587042267 CBQUXIWJECLZBW-SECBINFHSA-N 325.777 1.907 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)[C@H]2C=C[C@H]1C[C@@H]2C(=O)O 962930806 ZBXXHINRCBZMLG-XLPNERPQSA-N 326.396 1.636 0 1 EDAF CCc1cc(CCn2cnc3c2NC=NC[C@H]3O)cc(C(=O)O)c1 13807592 BSOIFFSIVBQRMZ-CQSZACIVSA-N 328.372 1.874 0 1 EDAF CC[C@H]1Oc2ccccc2N(CC(=O)NCCN(CC)CC)C1=O 4687256 BRMXCVSCNIQCLQ-OAHLLOKOSA-N 333.432 1.649 0 1 EDAF Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)c2ncccc12 103174385 NRIZWWCLSCCNDD-UHFFFAOYSA-N 345.380 1.920 0 1 EDAF Cc1ccc2c(O)c(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)cnc2n1 100759200 NPHCETPQOTYHCU-STQMWFEESA-N 326.400 1.999 0 1 EDAF C[C@@H]1C(=O)N=C(O)N(COCCO)[C@@H]1Sc1cccc(O)c1 28104827 HGPXRRILPDDRSZ-NOZJJQNGSA-N 326.374 1.169 0 1 EDAF O=C(c1ccc(-n2cccn2)cc1Cl)N1CCC[C@](O)(CO)C1 72130947 HDBVEUUFHLLOLT-MRXNPFEDSA-N 335.791 1.485 0 1 EDAF O=C1Nc2cc(C(=O)N3CCCC3)ccc2S[C@@H]1N1CCOCC1 33516714 PUVIDMLXSNHAHY-KRWDZBQOSA-N 347.440 1.625 0 1 EDAF NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1 84617062 UYWCQMMJKVBPTD-PBHICJAKSA-N 335.363 1.986 0 1 EDAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CNCCN1C 45300955 OOGWZMOXPYAHSM-CJNGLKHVSA-N 337.431 1.520 0 1 EDAF Cn1c(=O)c2c(nc([C@@H]3C[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3)n2C)n(C)c1=O 263591329 WJZABZDNBWNGQV-NWBUJAPZSA-N 328.416 1.510 0 3 EDAF CCOC(=O)c1ncn2c1[C@H]1CCN[C@H]1C(=O)c1cc(OC)ccc1-2 33899498 PCUIFSZMAIXEDE-SMDDNHRTSA-N 341.367 1.699 0 1 EDAF biogenic Cc1csc2ncc(-c3ccnc(N4CCC[C@@H]4CO)n3)c(=O)n12 299849813 ACBHFSTWDNEZBW-LLVKDONJSA-N 343.412 1.483 0 1 EDAF Cc1ncsc1CN1C[C@H]2OCC[C@@H]2[C@H](C(=O)N2CCCO2)C1 299842048 BZDBVFZUKNUYKV-MGPQQGTHSA-N 337.445 1.452 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H](C(=O)O)NC[C@@H]4C1)[C@@H](C2)C3=O 587438226 DETUCARCOJKLGZ-BFMIMVMBSA-N 343.379 1.654 0 1 EDAF CCS(=O)(=O)NCCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 586942802 OPOIVQXCOLZZNX-UHFFFAOYSA-N 339.314 1.991 0 1 EDAF CCOC(=O)c1ccc2nc(CCCNS(=O)(=O)CC)[nH]c2c1 586944068 PDUTZVJXCLRAJY-UHFFFAOYSA-N 339.417 1.612 0 1 EDAF CC(C)[C@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587258801 LEAPIZZOMTZBQI-AWEZNQCLSA-N 338.433 1.240 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(N)c(N)cc2[nH]1 586945654 KRKAAJFYNKIMEK-UHFFFAOYSA-N 335.389 1.345 0 1 EDAF CN(CCc1ccccc1)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 12475925 CYDWSHFDWGJCFT-INIZCTEOSA-N 325.478 1.432 0 3 EDAF O=C1C[C@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)NC1CCCCC1 169727282 SDKCDTRDSFWFOA-DOTOQJQBSA-N 328.412 1.752 0 1 EDAF CCN(CCN1C=CN(C)/C1=C\N=O)S(=O)(=O)C(F)(F)F 209129222 BOFQWAXFUROZTO-CMDGGOBGSA-N 328.316 1.442 0 1 EDAF O=c1[nH]c2ccc(N3CCC[C@H]3CO)nc2nc1Cc1ccccc1 233335 NJIGUCCJQSOWRN-AWEZNQCLSA-N 336.395 1.870 0 1 EDAF Cc1cc(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c1 1653377 JRYJPDZHSHACMW-UHFFFAOYSA-N 343.493 1.622 0 1 EDAF O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1 3794298 VJODTSFDHLSWMW-LJISPDSOSA-N 336.413 1.122 0 1 EDAF O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1O 100844034 AKBSQCFRRYJKJD-TXFQPVFDSA-N 327.340 1.278 0 3 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2)[C@H]1O)c1ccc(F)cc1 2356524384 BRPAPPOOFUQKLQ-OKZBNKHCSA-N 344.386 1.474 0 1 EDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356730712 CSXSHLHIKWUKRQ-MLHJIOFPSA-N 342.443 1.437 0 1 EDAF CCN(CC)C(=O)C[C@@H]1CCNC[C@H]1Cc1cc(CN(C)C)on1 2356849742 PMLPJGKQKXOTNK-LSDHHAIUSA-N 336.480 1.763 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H](C(=O)OC)[C@@H]1c1ccco1 38961757 FQJRQLJPWBIJOQ-CPUCHLNUSA-N 335.356 1.661 0 1 EDAF CC(=O)N1CCC2(CC1)C[C@@H](NS(C)(=O)=O)c1ccccc1O2 71984736 DMIVOTDUCFJWIL-CQSZACIVSA-N 338.429 1.441 0 1 EDAF Cc1ccccc1-c1nc(C(=O)OCCN(CCN)CCO)co1 82074740 WDCCDIPOTKYYLT-UHFFFAOYSA-N 333.388 1.060 0 1 EDAF CCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](CC)N2 82227980 HGXBNWDKEPKRTF-ZDUSSCGKSA-N 344.415 1.942 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@H](C)CC)n2)CC1 82203108 MNMCGARJEVAOQO-CQSZACIVSA-N 335.452 1.681 0 1 EDAF C/C(=C/[S@](C)=O)n1c(C(=O)c2ccc(Cl)cc2)noc1=O 40422481 AXAFTUBHLGRZAV-GIWCCYDRSA-N 326.761 1.918 0 1 EDAF COCC(=O)NC[C@@H]1N[C@@H](CO)[C@H]1c1ccc(C2=CCCCC2)cc1 95895629 OFUKJGAVVWZAEQ-BJLQDIEVSA-N 344.455 1.823 0 1 EDAF Cc1cc(CN2C[C@H]3CN(C(=O)c4cccn4C)CCO[C@@H]3C2)no1 299842029 IXHPZORRKPZBHH-WMLDXEAASA-N 344.415 1.295 0 1 EDAF O=C(N[C@H](Cc1nc2cnccc2[nH]1)C(=O)O)OCc1ccccc1 587203777 UFJGAIOFWKDSKM-CYBMUJFWSA-N 340.339 1.880 0 1 EDAF Nc1ncnc2[nH]c([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc12 587151232 XPIFLVXWSLSDMJ-SECBINFHSA-N 344.325 1.729 0 1 EDAF Cc1c(O)ccc2c1[C@@](C)(Cn1ccccc1=O)N[C@H](C(=O)O)C2 963473749 SXCGKSBXKSFDGB-SCLBCKFNSA-N 328.368 1.377 0 1 EDAF CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C 13816416 YXNKVHUTWRFPBT-ZDUSSCGKSA-N 338.385 1.825 0 3 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc2nccnc2c1 150338578 GPGPYGOXHDTQPZ-BBHZHJQOSA-N 348.362 1.375 0 1 EDAF COc1cccc(-c2nc(=N)[nH]c(=NCc3ccccc3)[nH]2)c1CO 1857553477 CFAHXYGXCFPAKM-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF Oc1nc(-c2cccnc2)cc(N2CCC(N3CCOCC3)CC2)n1 1857606913 WGYPQNMIDQVPBU-UHFFFAOYSA-N 341.415 1.545 0 1 EDAF COc1ccc(CNC(=O)[C@@H](N)[C@@H]2CC(Br)=NO2)cc1 1857608759 DBCNAPCUZUJBCE-JQWIXIFHSA-N 342.193 1.136 0 1 EDAF Cn1cc(CN[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)c2ccccc21 2356287626 MVWSVZGMVQFQNG-NBYUQASBSA-N 337.423 1.941 0 1 EDAF O=C1N/C(=C/c2cnc[nH]2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12 101086606 PJLAQIIKRQVGFO-RNDAEWJDSA-N 333.351 1.315 0 1 EDAF CC(C)(C)c1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 58660318 PKZGDTMZYSPKOW-POGZOPGASA-N 347.455 1.486 0 1 EDAF in-vitro COCCNc1nc(-c2ccc(F)nc2)cc2ncn(C)c(=O)c12 115625572 LUZATEZJMDTCHM-UHFFFAOYSA-N 329.335 1.588 0 1 EDAF CN(C)CCCOc1nc2ccccc2nc1N1CCN(C)CC1 29052652 RCIGUGUHPFMBPS-UHFFFAOYSA-N 329.448 1.712 0 1 EDAF O=c1[nH]c2ccc(OCCN3CCNCC3)cc2c2c1CCCN2 118734394 GMAAFIJLIVNHME-UHFFFAOYSA-N 328.416 1.170 0 1 EDAF Nc1ncc2ncn(CC[C@H](CO)COC(=O)c3ccccc3)c2n1 29466030 HORVIIOEIBPQAV-GFCCVEGCSA-N 341.371 1.264 0 1 EDAF Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccccc3)C[C@@H]21 2356594004 FCMGPFDAHIIPKG-JKSUJKDBSA-N 326.400 1.032 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2cccc(F)c2)n1 2356594918 LPFMDDXDHJBZDB-MANSERQUSA-N 345.418 1.614 0 1 EDAF O=C1N[C@H]2CCN(C(=O)c3cccnc3)[C@H]2C(=O)N1c1ccccc1 2356875573 ZRLXNFWQFZOGHE-LSDHHAIUSA-N 336.351 1.421 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2C[C@@H](OC)[C@@H]1N2C 40488849 VHNFNHMRSQZOLD-RBZJEDDUSA-N 333.384 1.493 0 1 EDAF Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCC1CC1 82203082 RKNAODHGACSJKJ-UHFFFAOYSA-N 325.420 1.724 0 1 EDAF CN1CCN(CCCNC(=O)c2coc(-c3cccs3)n2)CC1 82086335 OPGCVCZHFNXRQH-UHFFFAOYSA-N 334.445 1.770 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1 195431844 RFPKWAJKRSWJOD-FKGLVLAHSA-N 340.335 1.130 0 1 EDAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](O)COP(=O)(O)O)CC2=O 587486005 KZSOHQCNWBTSER-QWHCGFSZSA-N 346.272 1.149 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(Br)cc(F)c2[nH]1 586943302 ZRCTYTIMJQUKQJ-UHFFFAOYSA-N 337.174 1.018 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@@H](O)[C@@H](O)CO)N1 587832623 JZUNZDFWRUOHJW-PQKREGAFSA-N 348.212 1.268 0 1 EDAF C[C@]1(CCC2CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224677 SLSPXTAGBHGTIS-DEYYWGMASA-N 328.416 1.573 0 1 EDAF OC1CN(C[C@H]2CC[C@@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772633471 IFANDRXYCVJKHF-TXEJJXNPSA-N 326.404 1.556 0 1 EDAF NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)cc2=O)cc1 1857607963 NLPXHYNRFPBTRK-UHFFFAOYSA-N 348.428 1.260 0 1 EDAF CCCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1857628125 BAJPRNWPLLWGPP-TXEJJXNPSA-N 337.449 1.502 0 1 EDAF CC(=O)NC[C@@H]1CC(c2ccc(C3=CCN(C(C)=O)CC3)cc2)=NO1 23344 GTQULBMUHWIQCZ-SFHVURJKSA-N 341.411 1.951 0 1 EDAF O=C(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)NOCc1ccccc1 27750357 SMCCUIFNXHOLDP-ZIAGYGMSSA-N 334.372 1.242 0 1 EDAF CC[C@H](C)[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@@H]1C(=O)O)C(=O)O 66074906 LLOIEYUTTOPMOQ-MAUMQABQSA-N 335.447 1.640 0 1 EDAF CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 28001101 ZMFXVCGOYICISL-HOTGVXAUSA-N 347.459 1.401 0 1 EDAF CCN(CC)C(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1cccc(O)c1 2356780158 NIPRIDGITKBKMA-CVEARBPZSA-N 333.432 1.512 0 1 EDAF Cc1cc2c(=O)n(Cc3ccc(S(N)(=O)=O)cc3)cnc2s1 32534970 HSCOTCVJYYSWCM-UHFFFAOYSA-N 335.410 1.462 0 1 EDAF COCCNC(=O)c1cc(C2CC2)nc2onc([C@H]3CCNC3)c12 71995508 QVNNUSJVFZQLAV-NSHDSACASA-N 330.388 1.553 0 1 EDAF O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@]45c4ccccc4N1[C@@H]25)C/C3=C\CO 195504785 PNYOGGAOQVIZDM-AWDIUQFRSA-N 334.419 1.996 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O)c1ccc(O)cc1)[C@H](O)O2 238763043 SMHABKAUZFCZBG-PBFPGSCMSA-N 348.307 1.055 0 1 EDAF COCC(=O)N1CC[C@@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]21 25410491 AMZVMWSWFPZJFY-HOCLYGCPSA-N 345.399 1.482 0 1 EDAF biogenic C[C@H]1CC[C@H](NC(=O)c2cnc(N3CCC(CO)CC3)cn2)CC1 253666662 DHLVUBGOMDKOGF-CTYIDZIISA-N 332.448 1.994 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccco1 618013927 DUFJIKFGIRIEIY-RBOXIYTFSA-N 328.372 1.104 0 1 EDAF Nc1nc(N2CCC3(CC2)OCCO3)c2c(n1)[nH]c1ccc(O)cc12 653630344 NCTPBHDKHCDELS-UHFFFAOYSA-N 341.371 1.742 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc(F)c(F)c3[nH]2)CC1 586955435 YCDDMUWXWKXCLT-UHFFFAOYSA-N 330.360 1.485 0 1 EDAF CCOC(=O)CNC(=O)N1CCC[C@H](N(C)CCc2ccccc2)C1 11818130 IVEUTSAGFYUXJB-KRWDZBQOSA-N 347.459 1.898 0 3 EDAF COc1c(Cl)cc2c(c1Cl)NC(=O)N(C)[C@@]21NC(=O)NC1=O 13456047 WPEXKNMOONRYQB-LBPRGKRZSA-N 345.142 1.472 0 1 EDAF COc1ccc(-c2nc(=N)[nH]c(=NCc3ccccc3)[nH]2)c(CO)c1 1857556653 YLQATDRNTXGKBS-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF N=C(N)NC(=O)c1nc(-c2cc3ccccc3s2)c(N)nc1N 1857597136 DDWYBPXXCSQASZ-UHFFFAOYSA-N 327.373 1.146 0 1 EDAF COc1ccc(-n2c(=O)cc(N3C[C@H](C)O[C@@H](C)C3)[nH]c2=O)cc1 252538 NWYPADYNQDUUSI-RYUDHWBXSA-N 331.372 1.148 0 3 EDAF CCOC(=O)N1CCN(Cc2cc(=O)n3ccc(C)cc3n2)CC1 1651028 JZZBHQLCWMLBIN-UHFFFAOYSA-N 330.388 1.277 0 1 EDAF CCCn1cc(C(=O)O)c(=O)c2ccc(N3CCN[C@@H](C)C3)cc21 103286539 JEWXFLDULQMATJ-LBPRGKRZSA-N 329.400 1.908 0 1 EDAF O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 100056673 DQCKKXVULJGBQN-MVJPYGJCSA-N 341.407 1.525 0 1 EDAF C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N 59047693 ORFRHRXPOJVPSF-GXSJLCMTSA-N 344.234 1.671 0 1 EDAF CSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1 28647635 ZFJUYDBPYCMJKX-UHFFFAOYSA-N 340.821 1.704 0 1 EDAF CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@@H]1c1cccc(OC)c1 61958843 SMCYKQDIDUKWGK-CQSZACIVSA-N 340.401 1.353 0 3 EDAF CS(=O)(=O)c1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1 25996693 FZAMILIUEMQPJE-LBPRGKRZSA-N 333.365 1.695 0 1 EDAF CCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](CC)N2 82227989 SSZUULCNBRYARH-ZDUSSCGKSA-N 344.415 1.942 0 1 EDAF CCNc1ncc(C(=O)NCc2csc(-c3cnccn3)n2)cn1 91964935 ZQTAKGNANRUGIN-UHFFFAOYSA-N 341.400 1.752 0 1 EDAF CC(C)OCCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014751 IUPMIJFOVJOTNO-ZQIUZPCESA-N 348.447 1.126 0 1 EDAF COc1ccccc1-c1nc(C(=O)N2CCOCC2)n2ccncc12 299852881 YUDDEEAIZAFEKK-UHFFFAOYSA-N 338.367 1.877 0 1 EDAF COc1cc(-c2nc3c(N)ncnc3[nH]2)nn1-c1ccccc1F 587155298 DJNBROONEXXLRS-UHFFFAOYSA-N 325.307 1.936 0 1 EDAF COC(=O)[C@@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2C1=O 957868986 HSQYZTJHYUYSAN-CQSZACIVSA-N 332.337 1.071 0 1 EDAF CO[C@@H]1C[C@H]([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)[C@H](OC)O1 962927416 QYCMKMVXDOBBQI-MUQADHOPSA-N 334.416 1.557 0 1 EDAF CCCS(=O)(=O)N1Cc2c(ncn2C(C)C)C[C@@H]1C(=O)OC 2356305313 SDJXOZPYEHKXMK-GFCCVEGCSA-N 329.422 1.104 0 1 EDAF COc1cccc(C2=NN3C(c4snnc4C)=NN[C@H]3S2)c1 103221030 IJGBTEQNJADCKU-CYBMUJFWSA-N 332.414 1.814 0 1 EDAF NC(=S)c1c(N)n(COCc2ccccc2)c2ncnc(N)c12 27090721 XNWZEHMAFAOCMA-UHFFFAOYSA-N 328.401 1.404 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(O)n3)c(F)c2)C(=O)O1 28091342 CBOXZJIHXAFKLU-NSHDSACASA-N 334.307 1.178 0 1 EDAF CNC(=O)Nc1ccc(-c2ncc(OC)c(N3CCOCC3)n2)cc1 118173316 UCRQAQPBDJHFSD-UHFFFAOYSA-N 343.387 1.740 0 1 EDAF c1coc(Cn2nnnc2CN2CCN(C3CCCCC3)CC2)c1 20141534 MEBYOMBLIABARD-UHFFFAOYSA-N 330.436 1.765 0 3 EDAF CC(C)C[C@@H]1C(=O)N(NC(=O)CCC(=O)O)CN1Cc1ccccc1 64553959 GMHVPKXDXCONJN-OAHLLOKOSA-N 347.415 1.599 0 1 EDAF CC(C)=CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356573292 IIIIUNUEKKQHPF-QXSJWSMHSA-N 337.416 1.581 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](OC(C)=O)[C@@H](O)C[C@]1(C)OC2=O 2356616905 KDFOBGDNUMYZQG-ZQIUZPCESA-N 334.324 1.410 0 1 EDAF N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@@H]21 2356837608 LLFCOUBUNFFWJV-WRWGMCAJSA-N 332.278 1.747 0 1 EDAF COc1cc(OC)c(S(=O)(=O)N2CCC[C@H]2C)cc1NC(C)=O 73258852 VDICFNLNSAAOEC-SNVBAGLBSA-N 342.417 1.835 0 1 EDAF COC(=O)/C=C\NC(=O)c1cc2c3cc[cH-]cc-3nc2c([C@@H](C)O)n1 70450930 CLVBOBSOKXFUPO-GQYWMQPJSA-N 338.343 1.923 0 1 EDAF biogenic,in-vitro O=C(NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(-c2cncnc2)cc1)C1CC1 95661371 LVVQIBJJKJDDDF-KZNAEPCWSA-N 338.411 1.086 0 1 EDAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CNC[C@H]34)cc2)cc1 95797826 OJNBYUMUJVWBBH-GGPKGHCWSA-N 338.407 1.621 0 1 EDAF O=C(O)c1ccnc(-c2cn(C3CN(C(=O)c4ccccc4)C3)nn2)c1 473133997 AKIJYXIFELZBKW-UHFFFAOYSA-N 349.350 1.735 0 1 EDAF Cc1cccc(CN2C(=O)CO[C@H]3CN(Cc4nccn4C)C[C@@H]32)c1 299843268 POBZTHKSLQMTBU-IRXDYDNUSA-N 340.427 1.340 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1cccn1S(C)(=O)=O)[C@@H](C2)C3=O 587451489 YPBQJLVSVNSHAK-ZBEGNZNMSA-N 333.365 1.793 0 1 EDAF CCCCn1c(=O)c2nc(CCC(=O)O)[nH]c2n(CCCC)c1=O 12405703 BLBRCZMSXDKMIY-UHFFFAOYSA-N 336.392 1.504 0 1 EDAF COc1nc2c3c(ccc2c(OC)c1C[C@H](O)C(C)(C)O)OCO3 14618554 UEHVFWBKXUSZEQ-LBPRGKRZSA-N 335.356 1.655 0 1 EDAF biogenic,in-vitro c1ccc(Cn2nnnc2[C@H](c2ccccn2)N2CCOCC2)cc1 19372851 FHKBKRMBFJGFDL-KRWDZBQOSA-N 336.399 1.538 0 3 EDAF N=c1nc(-c2c(F)cccc2CO)[nH]c(=NCc2ccccc2)[nH]1 1857573576 SDQXUFPZDKQLDE-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF CN1CCN(c2nc(C(=O)c3ccccc3)c3cnn(C)c3n2)CC1 1857585657 VHOJFOQFHMZYKX-UHFFFAOYSA-N 336.399 1.346 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)c2c(-c3ccccc3)noc2[C@H](C)O)C1 2356346408 QTFNWVIWQUHGRU-FZMZJTMJSA-N 343.383 1.746 0 1 EDAF CN(C[C@H]1CCc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)O)cc1 28254752 FGBKOEKVIMAPJS-JTQLQIEISA-N 328.372 1.292 0 1 EDAF CCOC(=O)c1cc(Cn2c(=O)c(OCC)nc3cnccc32)on1 21634439 MYBXONUPWXHKLF-UHFFFAOYSA-N 344.327 1.403 0 1 EDAF COc1cc([C@H](O)[C@@H]2OC[C@H](O)[C@@H]2c2ccc(O)cc2)ccc1O 2356483611 QRAWLYDCXXTJQC-LEUOFYLZSA-N 332.352 1.683 0 1 EDAF COc1ccc2c3c1O[C@@H]1[C@H](OC)CC(=O)[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314 2356504749 DIUIDDFKJXROBP-QNSLHCDCSA-N 345.395 1.049 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3cccc(F)c3)C[C@@H](O)[C@H]2CO)n1 2356594917 LPFMDDXDHJBZDB-INDMIFKZSA-N 345.418 1.614 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](OC(C)=O)[C@H](O)C[C@]1(C)OC2=O 2356616904 KDFOBGDNUMYZQG-KEYYUXOJSA-N 334.324 1.410 0 1 EDAF O=C(O)CNC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 40575872 HFOCRJAEYIPXCL-UHFFFAOYSA-N 337.420 1.235 0 1 EDAF c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1 40424350 ZRWNCIWVANTRGL-UHFFFAOYSA-N 339.403 1.321 0 1 EDAF CCNC[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95895935 QZAZRWPPKARUII-QWFCFKBJSA-N 339.439 1.589 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccnc(N)c3[nH]2)cc1 586931358 AXNCYNPOAGMWQL-UHFFFAOYSA-N 347.400 1.369 0 1 EDAF C=C(NC(C)=O)c1nc2ccc(S(=O)(=O)NCCCC)cc2[nH]1 587202266 DCIBQIGIUKCKNJ-UHFFFAOYSA-N 336.417 1.748 0 1 EDAF O=C1c2ccc(O)cc2O[C@]2(CN=CNC2=O)[C@H]1c1ccc(F)cc1 587346843 NRIHZRHOFVLIMS-MAUKXSAKSA-N 340.310 1.787 0 1 EDAF COCC[N+]1=C(C)N(Cc2cnccn2)[C@@H]2Cc3ccccc3C[C@H]21 1772572082 OCJQZUANRBPNEX-WOJBJXKFSA-N 337.447 1.906 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O 5958343 YPWSDYAFTGRIML-JTQLQIEISA-N 348.380 1.796 0 3 EDAF O=C(O)CNC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21 13824843 DXOXWVFFADNUOW-UHFFFAOYSA-N 344.758 1.953 0 1 EDAF CCN(C[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2)C(C)(C)C 169319484 OTGIGKFJDVKSQR-UAGQMJEPSA-N 337.460 1.367 0 1 EDAF CCc1cc(C(=O)O)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857553927 GYRLPPWUABPVFV-UHFFFAOYSA-N 326.399 1.695 0 1 EDAF COc1ccc(N2CCN=C2c2ccc(S(N)(=O)=O)cc2)cc1 1857634675 XMHBULSHOGYPBM-UHFFFAOYSA-N 331.397 1.609 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)[C@H](O)CCC(=O)O[C@@H]1C 2356348764 DXWCPEHGKOCJTG-ZRJCITRHSA-N 326.345 1.049 0 1 EDAF Cc1ccc(N2C[C@@H](NS(=O)(=O)c3cccnc3)CC2=O)cc1 4303426 OHROCIMHVSPNJJ-ZDUSSCGKSA-N 331.397 1.474 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)c1ccccc1 2356288019 UFONYQKJEXAJPW-SQNIBIBYSA-N 326.396 1.335 0 1 EDAF O=C(O)CN1C(=O)[C@@H](NC(=O)c2ccccc2)CCc2ccccc21 53313617 MMMWDYCBGCSMNR-HNNXBMFYSA-N 338.363 1.849 0 1 EDAF O=C1C=CC[C@H](C[C@H](O)C[C@H](O)C[C@@H](O)C=Cc2ccccc2)O1 2356721854 QJVWVKROYUAXBN-BSDSXHPESA-N 332.396 1.825 0 1 EDAF CCN(CC)C(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1cccc(O)c1 2356780159 NIPRIDGITKBKMA-HOTGVXAUSA-N 333.432 1.512 0 1 EDAF CS(=O)(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1 73224555 NTFJZROMMPMZHM-UHFFFAOYSA-N 336.438 1.954 0 1 EDAF Cn1nc(N2CCCC2)nc1CCc1nc2ccc(Cl)cn2n1 218614810 JWWFKKRFLPBIRO-UHFFFAOYSA-N 331.811 1.897 0 1 EDAF COC(=O)[C@@H]1C[C@@](O)(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2N1 73386176 NIJBZHMMNZKAQQ-CPFSXVBKSA-N 349.170 1.293 0 1 EDAF COCCCNC(=O)c1cnc(NCCOC)nc1-c1ccccc1 82132745 SFRJCOVLZDASKG-UHFFFAOYSA-N 344.415 1.968 0 1 EDAF CC(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95907230 LKTMDJSROCOVAF-OAGGEKHMSA-N 326.437 1.118 0 1 EDAF CO[C@@H]1C[C@@]23C(=C[C@H]1O)CC(=O)N2CCc1cc2c(cc13)OCO2 238743269 OJIWFJDWAOXBJE-QBIMZIAESA-N 329.352 1.105 0 1 EDAF Cc1ccc(N2CC(c3nccnc3N3CCC(CO)CC3)C2)nc1 144875519 MHCGYMZJWWKDJM-UHFFFAOYSA-N 339.443 1.993 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 586941646 AIMDDSGCXCXECK-UHFFFAOYSA-N 329.353 1.272 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1 587971070 SBYKATVXGCHXTM-RNLVFQAGSA-N 343.108 1.963 0 1 EDAF C[C@@H](Sc1ncccn1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586962751 AGOYAMZKAMGTNZ-MRVPVSSYSA-N 335.414 1.854 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2c(O)ncnc2[nH]1)C(C)C 586932578 HKHXJMAXCQADQW-SECBINFHSA-N 327.410 1.475 0 1 EDAF CCOC(=O)C(=O)C[C@@]1(c2cccnc2)NCCc2c(C)ccnc21 963089897 RKXYEQJXWOIETH-IBGZPJMESA-N 339.395 1.697 0 1 EDAF Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CCN(C)C)[C@@H]1O2 169316338 WEKMMWBTZVOSAD-FHWLQOOXSA-N 330.428 1.813 0 1 EDAF O=C1CN(CC(=O)Nc2c3c(nc4ccccc24)CCCC3)C(=O)N1 14054 KHINQPQNONGHEV-UHFFFAOYSA-N 338.367 1.604 0 1 EDAF CNC(=O)c1cc(C(=O)NC(C)C)cn(Cc2ccccc2)c1=O 1911583459 AHAQFZBVHBOHFW-UHFFFAOYSA-N 327.384 1.394 0 1 EDAF O=C(O)c1cc(CN2CCc3ncccc3C2)c2ccccn2c1=O 66097814 CURMOVFRTLKISM-UHFFFAOYSA-N 335.363 1.951 0 1 EDAF CC[C@@H](C)[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O 27555015 IMTGUGLNCFNYNG-LDYMZIIASA-N 345.446 1.120 0 1 EDAF CC[C@@H](C)C(=O)OCc1ccc([C@](O)(CO)COC(C)=O)c(O)c1 2356762596 HOBFKDUWYXUJHR-DIFFPNOSSA-N 340.372 1.225 0 1 EDAF C[C@@H]1OC=C(C(=O)O)[C@@H]2CC3=c4[nH]c5ccccc5c4=CCN3C[C@H]12 2356814505 CIIGIFZTXDJWEZ-NILFDRSVSA-N 336.391 1.396 0 1 EDAF CCCC[C@@H](CN(O)C=O)C(=O)N[C@@H](C(=O)N(C)C)C(C)(C)C 3871655 AVDLWYHBABSSHC-STQMWFEESA-N 329.441 1.260 0 1 EDAF biogenic OCCc1ccccc1Nc1nc(Cl)nc(N2CCOCC2)n1 72123188 OMLUVEJNGHQBDZ-UHFFFAOYSA-N 335.795 1.640 0 1 EDAF Nc1nc(N2C[C@H]3NCC[C@@H]3C2)c2oc3ncc(Cl)cc3c2n1 73159448 GBBJIFKAMARINI-GMSGAONNSA-N 330.779 1.805 0 1 EDAF CCc1nc(C(=O)NCc2ccc(C(=O)OCCN)cc2)cs1 82069819 LYJPNPOYCOJMDQ-UHFFFAOYSA-N 333.413 1.751 0 1 EDAF Cc1cc(N)nc(COC[C@H](CCN)OCc2cc(C)cc(N)n2)c1 96284707 BXQXCGJXAWOXHN-INIZCTEOSA-N 345.447 1.709 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O 261180148 VXPYIJDSVVMEDA-IXLVHKGHSA-N 327.402 1.531 0 1 EDAF Oc1cc(O)nc(SCc2nc3cc4c(cc3[nH]2)OCCO4)n1 586966761 MMGWNTXXKBFFKU-UHFFFAOYSA-N 332.341 1.828 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(C[S@](=O)CC3CC3)[nH]c12 586958453 GIWVVVRMKRWFER-OAQYLSRUSA-N 341.458 1.472 0 1 EDAF O=C(O)Cc1ccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587959592 QAMOVFPNEFQZDI-UHFFFAOYSA-N 334.339 1.757 0 1 EDAF C=C(C)[C@H]1CC(=O)[C@H]2[C@@H]3O[C@]4(C)C[C@@H]5OC(=O)[C@@H]([C@@H]5[C@@H]4C3=O)[C@@H]2C1 138647832 PYPSGVNKYAOLQT-OAMKTQOZSA-N 330.380 1.692 0 1 EDAF O=C(O)CCC(=O)N1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1 1772626585 JPBFIOZSQIURDQ-UHFFFAOYSA-N 343.383 1.754 0 1 EDAF COc1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1OC 5854300 JPEICZNOYPQPLT-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF CCN(CC)CCCNC(=O)CSc1nc2cccnc2n1C 203475354 HPJXDLSPQICDGN-UHFFFAOYSA-N 335.477 1.909 0 3 EDAF COc1ccc2c(-c3ccnc(Nc4cccnc4)n3)c(CO)nn2n1 1857539282 JKGWDZLEVNSNAG-UHFFFAOYSA-N 349.354 1.826 0 1 EDAF Cc1ncc(-c2nc3cnccn3c2NCCN2CCOCC2)[nH]1 1857542073 YKBKMAFDMNIZFK-UHFFFAOYSA-N 327.392 1.172 0 1 EDAF CC(=O)CNC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O 1857570456 LLCYKAQDOZCYJN-UHFFFAOYSA-N 349.390 1.693 0 1 EDAF C[C@H]1CCCN(CCCNS(=O)(=O)c2cccc3nonc23)C1 2496302 SNDCTQDFDXIPRJ-LBPRGKRZSA-N 338.433 1.623 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@@]23COCC[C@@]2(C)[C@H]3c2ccccc21 102728644 TVHJIEFSEOKEJD-VVWQDTPRSA-N 346.379 1.983 0 1 EDAF O=C(Nc1nnn[nH]1)c1cc2nc3ccc(Cl)cc3c(O)n2n1 27867022 YEVAXVNKHNMJKM-UHFFFAOYSA-N 330.695 1.007 0 1 EDAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccccc2)nn1 114078885 QVQMFVXDJUTIKG-UHFFFAOYSA-N 336.399 1.850 0 1 EDAF CC(=O)O[C@]1(C)CC[C@](O)([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]1O 14859957 GKWXWQDSWHKAPT-FIDHJVLJSA-N 330.421 1.052 0 1 EDAF biogenic Cc1ccc2c(c1)[C@@]1(C(=O)N2)N(C)CC[C@]12CN(N=O)CCC2=O 49073131 XRWLIASITHFLDL-SJORKVTESA-N 328.372 1.421 0 1 EDAF N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1ccc(C(F)(F)F)cc1)C(=O)O 143768078 KIYMAJZMKUTYMU-GXSJLCMTSA-N 341.222 1.769 0 1 EDAF CC(C)N(C)c1nc2c(N[C@H]3C[C@H]4C[C@H]3C[C@H]4O)ncnc2n1C 253683287 FTVZUYADPTUEKI-QNWHQSFQSA-N 330.436 1.779 0 1 EDAF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2C[C@H]1O 299827472 JYDLHDBFEPZUPQ-JMMHYHGESA-N 335.444 1.889 0 1 EDAF CC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1 299830412 IKUSUCOSTUIEBU-UHFFFAOYSA-N 330.406 1.628 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cncc3[nH]2)c1 586929317 DOOYPAHWISWEKV-UHFFFAOYSA-N 342.178 1.363 0 1 EDAF Oc1nc(O)c2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2n1 587075413 HVLKHHPOTTUQIL-UHFFFAOYSA-N 329.707 1.665 0 1 EDAF COc1ccc(C[C@H](C)c2nc3c(O)nc(N)nc3[nH]2)cc1OC 587926179 KHIIETDLZOCIMM-QMMMGPOBSA-N 329.360 2.004 0 1 EDAF C/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C[C@H](O)Cc1cc(O)cc(=O)o1 13307627 OPFJLTUTGMXQDY-VHPQGISRSA-N 338.400 1.519 0 1 EDAF O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCCCCC1 15681016 PUYVVRKOKJSSML-UHFFFAOYSA-N 343.431 1.722 0 1 EDAF Nc1nc(-n2cccn2)nc(OCC(F)(F)F)c1Br 165818139 FWJUNYDCSATLOX-UHFFFAOYSA-N 338.087 1.948 0 1 EDAF Cc1c(C(=O)NCCCN2CCOCC2)oc2c1-c1[nH]ncc1CC2 20900738 MJUCYNLMQVTDBR-UHFFFAOYSA-N 344.415 1.529 0 1 EDAF CN1C[C@@H](N2C(=O)CCC2=O)C[C@@H]1c1nc(-c2cccnc2)no1 2356288269 ZMYAMTIFVXLACN-NWDGAFQWSA-N 327.344 1.026 0 1 EDAF CC(C)SCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1 27989181 KSIHAKPPGYLAQZ-ILXRZTDVSA-N 326.462 1.056 0 1 EDAF CC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@@H]1O 100296865 CJDRUOGAGYHKKD-MVZUTCEUSA-N 326.440 1.555 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100729920 JLVNEHKORQFVQJ-MNRMEVMPSA-N 343.423 1.317 0 1 EDAF in-man Cc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1 27554511 KVKIFSTWWCWHFR-NUEKZKHPSA-N 342.351 1.606 0 1 EDAF COCCNc1nc(NC(=O)CC(C)=O)nc2c1ncn2C(C)C 28642343 KFSQNNICBMJBHH-UHFFFAOYSA-N 334.380 1.383 0 1 EDAF CCCN1C(=O)[C@@H]2[C@@H](CCN2C(C)=O)N(Cc2cccs2)C1=O 4260469 CFMVLMSMOGBRMN-KGLIPLIRSA-N 335.429 1.912 0 1 EDAF biogenic CC(=O)ON(CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(N)=O 34996813 JVGRYGWEJQBZMP-KRWDZBQOSA-N 346.383 1.532 0 1 EDAF CC(C)CNC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1 35906262 ILUUOTUPTJPGHD-SSDOTTSWSA-N 336.232 1.759 0 1 EDAF CC1(C)C=C(C(=O)NCCNC(=O)[C@H](O)c2ccccc2)C(C)(C)N1 84689429 MRPCHNJPVVFGLO-OAHLLOKOSA-N 345.443 1.039 0 1 EDAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@H](CN(C)C)O2 95661807 NLYXARKQXXDLBF-PXAZEXFGSA-N 333.432 1.605 0 1 EDAF Cc1cc(CN2C[C@H](C)[C@@]3(CCN(CC(=O)N(C)C)C3=O)C2)oc1C 299842227 MDVFAARUINQIJM-IFXJQAMLSA-N 347.459 1.655 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(C[C@@H](O)CO)N1 587824716 CRZWUCXCDVBDAD-PJCOJXEDSA-N 348.212 1.053 0 1 EDAF NS(=O)(=O)c1cccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c12 587243166 CEPHMQMCIHKYEJ-KTKRTIGZSA-N 342.380 1.862 0 1 EDAF Cc1cc(Br)c2[nH]c(CNCCNCC(=O)O)nc2c1 587229599 ZJUYGFVBDYXBCE-UHFFFAOYSA-N 341.209 1.398 0 1 EDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OC[C@@H]1CO1 587562804 KYWOMIINWHQHLR-JTQLQIEISA-N 341.323 1.889 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(COCCN)[nH]c2c1 587246752 VPONSYJQFOBFAY-UHFFFAOYSA-N 326.422 1.069 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cnc(C(F)(F)F)cc3[nH]2)c1 586930736 WPYZYCZTDQANCR-UHFFFAOYSA-N 331.279 1.619 0 1 EDAF N=c1[nH]cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc-2[nH]1 587149048 LPUBHKCRVVBZHG-VIFPVBQESA-N 344.325 1.511 0 1 EDAF CN1CCN(c2ccc3nc([C@H](O)C4CCOCC4)[nH]c3c2)CC1 586915071 ACAYKQHCPBQJEI-QGZVFWFLSA-N 330.432 1.775 0 1 EDAF CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc2c(c1)OCO2 1857756834 KVEIRZCTJFXTBL-ZDUSSCGKSA-N 345.355 1.362 0 1 EDAF NC(=O)c1ccccc1OCCN1CCN(c2ccccc2)CC1 103203952 BMMOCGBUBQZKHR-UHFFFAOYSA-N 325.412 1.987 0 1 EDAF COc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@H](C)C[C@@H](C)C(=O)O 28264641 YXFPWOYOLGBNPE-RULNRJAQSA-N 335.356 1.784 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C=C1[C@@](O)(c1ccccc1)c1ccccn1 28655159 HJKICPDOSDEUDV-YNWQMFLISA-N 346.386 1.782 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@]2(C)[C@H]13 2356458007 DNGBQDFHRYFOBU-APOPKTGJSA-N 348.395 1.116 0 1 EDAF CC1=CC(=O)O[C@@H]2CC[C@@H]3CC=C(COC(=O)[C@](C)(O)[C@H](C)C1)N32 2356742432 SBROHHBIDHUOIN-ZFHGCVPZSA-N 335.400 1.888 0 1 EDAF O=C1CNC[C@@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95794930 QNQAIUGVNQWQIS-ZHALLVOQSA-N 326.371 1.751 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccsc1 618014331 SKGUKSBJFBWNQQ-NORZTCDRSA-N 344.440 1.572 0 1 EDAF CN(C)c1ncccc1-c1nc2c(S(=O)(=O)N(C)C)cccc2[nH]1 587196214 UGRONNJASPTHTC-UHFFFAOYSA-N 345.428 1.941 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(CCO)cc2[nH]1 587204245 OAZFBUKATYEEAK-CQSZACIVSA-N 332.404 1.177 0 1 EDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=N)N)cc2[nH]1 586961691 LABPYRIJRVMCBZ-ZCFIWIBFSA-N 329.389 1.778 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(=O)O)c2[nH]1 586938626 KWDMUCPSNIYKMC-QMMMGPOBSA-N 349.372 1.034 0 1 EDAF CCCCCn1c(=O)n(CC(=O)NC(C)C)c(=O)c2ccccc21 1772644628 WZZUQXLSSQEAOX-UHFFFAOYSA-N 331.416 1.878 0 1 EDAF CCCc1nn(C)c2c1N[C@]1(NC2=O)C(=O)N(C)c2ccccc21 1772638367 LYQGLIDFBLKDLE-QGZVFWFLSA-N 325.372 1.357 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2[N+](=O)[O-] 169371231 KBPSBXXEXKZSAG-XUXIUFHCSA-N 334.328 1.430 0 1 EDAF O=C(O)CC[C@H](C[PH](O)(O)C(=O)c1cccc(F)c1)C(=O)O 169717116 XQESKMCSWLVTEE-SECBINFHSA-N 334.236 1.096 0 1 EDAF O=C(Nc1ccc2c(c1)OCO2)c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1 1857546422 JZJRDFFBFLJGOB-OKILXGFUSA-N 338.367 1.613 0 1 EDAF CCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 1857655921 HQBFYPGGEFCITG-LBPRGKRZSA-N 335.433 1.208 0 1 EDAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccco2)C1 4545978 OTWSWXJZAPERMY-MJBXVCDLSA-N 338.404 1.176 0 1 EDAF COCC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H]1O 2356286530 CWIQHONCBJOXIL-OIMNJJJWSA-N 333.306 1.046 0 1 EDAF O=C(O)CCCCCCCNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 71332420 MSCQRXKGMFWWIL-XWUBHJNHSA-N 327.377 1.406 0 1 EDAF Cn1cc(CN2C[C@@H](F)[C@H](OCc3nc4cccnc4[nH]3)C2)cn1 2356300937 ZUVDNWKMVSLMOQ-TZMCWYRMSA-N 330.367 1.431 0 1 EDAF CC(C)(OS(=O)(=O)O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 14689155 XMCQSDQWIRCJNF-VIFPVBQESA-N 342.325 1.400 0 1 EDAF biogenic Cn1c(COc2ccccc2Cl)nc(N2CCNCC2)cc1=O 45291458 CRWHKDXWVBIPFQ-UHFFFAOYSA-N 334.807 1.422 0 1 EDAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)O)c1cccc(O)c1 45365877 MHJADGGYDVBPFB-QWHCGFSZSA-N 338.360 1.405 0 1 EDAF CN(c1ccc2nc[nH]c2n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 146943980 MMMGUPVPASWGCI-LLVKDONJSA-N 334.387 1.944 0 1 EDAF COc1ccc2[nH]nc(C(=O)N[C@@H](CO)Cc3ccccc3)c2c1 621430379 SCLZHOWDSVFJAH-CYBMUJFWSA-N 325.368 1.905 0 1 EDAF O=C(NCc1ccccc1)Nc1ccc2nc(O)n(O)c(=O)c2c1 1772657851 MAMJJUJHDIXUHA-UHFFFAOYSA-N 326.312 1.661 0 1 EDAF CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(O)n[nH]c2C[C@@]1(C)O 5543748 ISQRJJLVEYIAOG-DHSIGJKJSA-N 346.383 1.742 0 1 EDAF C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@]3(O4)[C@@H]12 169367841 RQULTYIEQUNDLH-ZTMGLLATSA-N 343.335 1.165 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCCc1ccccc1 169694028 HHANHDMIUFEDEW-AHCXZYCDSA-N 338.407 1.543 0 1 EDAF CC(C)(COCCO)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857538906 JVCDXTHYVYGMQC-UHFFFAOYSA-N 339.399 1.708 0 1 EDAF COc1ccc(-c2nc(N3CCOCC3)nc3[nH]nc(N)c23)cc1 6492522 PIEOTSZAHNFSBP-UHFFFAOYSA-N 326.360 1.447 0 3 EDAF CN(C)c1ccc(N)cc1CN(C[C@H]1CCCO1)S(C)(=O)=O 6724037 IFRGCKUQALJWTR-CQSZACIVSA-N 327.450 1.275 0 1 EDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NS(=O)(=O)c2ccccc2)c1 2356286026 JNRXWEROSDFLDH-WNRNVDISSA-N 347.436 1.551 0 1 EDAF C[C@]12C(=O)O[C@]3(CC[C@@H]1O)[C@@H]1CC[C@@H]4C[C@]1(C[C@]41CO1)[C@@H](C(=O)O)[C@H]23 100191492 OQDMPMCCAJSZHB-GCEKEWBKSA-N 348.395 1.349 0 1 EDAF in-vitro COc1ccc(CN(C)CCCn2ccc(N)nc2=O)cc1OC 61922392 VVXJZEFIKNXQRX-UHFFFAOYSA-N 332.404 1.365 0 3 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)O 27760712 WMWDONRXDDEMCZ-HUUCEWRRSA-N 348.399 1.584 0 1 EDAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C[S@@](=O)CC(N)=O)C1 36271522 KWTQOCIUBIQPRT-VUCVNMQBSA-N 328.865 1.609 0 1 EDAF C[C@H](C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95574153 WITLLQNHGCJKLG-GFCCVEGCSA-N 345.447 1.613 0 1 EDAF O=C(N[C@H]1CN(c2ncccn2)C[C@H]2CCCO[C@@H]12)c1cccnc1 299842467 GTGGOVFPDVSWQS-OWCLPIDISA-N 339.399 1.285 0 1 EDAF COC(=O)C[C@@]1(C(OC)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438580 GRWAFWAZHWCLOC-PIGZYNQJSA-N 336.340 1.363 0 1 EDAF CN[C@@H](c1cccnc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587225396 KKYZHLLMVWDCGW-AWEZNQCLSA-N 345.428 1.517 0 1 EDAF O=C(O)CNCCNCc1nc2cc(F)cc(Br)c2[nH]1 587229120 PEHYRIWFDJCLHX-UHFFFAOYSA-N 345.172 1.228 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(N)ncnc3[nH]2)cc1 586927913 ZMFPIFRZTZVGKO-UHFFFAOYSA-N 345.384 1.154 0 1 EDAF CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CCc1ccccc1 169339041 OFWNOQKGDIAAOR-UHFFFAOYSA-N 326.400 1.795 0 1 EDAF CC(C)(CO)NC(=O)c1ccc([C@@H]2CCOC2)c(OCC2CC2)n1 207733338 FTEGLJRBBYXPMZ-CYBMUJFWSA-N 334.416 1.875 0 1 EDAF COCCCN1C(=O)C[C@H]2C(=C(N)Oc3cc(OC)ccc32)C1=O 1857754187 RCCDRPWKGVTMEF-GFCCVEGCSA-N 332.356 1.137 0 1 EDAF O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nccc21 3928965 DIAFQUNSIKOTAR-UHFFFAOYSA-N 342.424 1.683 0 1 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O 2356309051 VGDLKADQBAFTMV-IDCNUPLLSA-N 346.814 1.672 0 1 EDAF Cc1ccc(-n2nc(C(=O)N3CCCC[C@@H]3C)c(=O)n(C)c2=O)cc1 8610878 QNVNIXMOZASFRI-ZDUSSCGKSA-N 342.399 1.254 0 1 EDAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@@H]1C5 100989872 BMECSLWZPCVUJH-DILOTOHQSA-N 336.391 1.706 0 1 EDAF COc1cc2ccnc3c2c(c1OC)CO[C@@]3(C[C@@H](O)CO)OC 28524580 IFNPRGSNEVVLRX-PIGZYNQJSA-N 335.356 1.325 0 1 EDAF CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O 66112622 RHUKZCSJKNZBOF-GXDOZBQNSA-N 335.433 1.579 0 1 EDAF CC=C(C)COC[C@H]1O[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356462009 BLMQKSAUCLZUFD-ALYAQQCSSA-N 346.420 1.020 0 1 EDAF CCOC(=O)c1ccc(NC(=O)c2ncn3c2C(=O)NC[C@@H]3C)cc1 61921851 HGMFMVDNWIKPDJ-JTQLQIEISA-N 342.355 1.617 0 3 EDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H]3CCC[C@@H]4[C@@H](O)C(C(=O)O)=C(C2)[C@@]341 2356769716 LQYKVMISRDUQMK-LGLDYQJQSA-N 347.459 1.709 0 1 EDAF CC=CC(=O)O[C@H](C=C[C@H](OC(C)=O)[C@@H]1CCC(=O)O1)[C@@H](C)O 2356813575 CIDOIJYZSYZLQF-ZZVYKPCYSA-N 326.345 1.049 0 1 EDAF O=c1oc2cc(Br)cnc2n1CCCP(=O)(O)O 72178548 OYHWDKKNRYXAEF-UHFFFAOYSA-N 337.066 1.320 0 1 EDAF CCc1c(N)ncnc1N1CCN([C@@H](CN)C2CCCCC2)CC1 219108381 XODZVALGKSETDI-INIZCTEOSA-N 332.496 1.651 0 1 EDAF CN(Cc1cccnc1)[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12 96064581 KTWNQTVNFLTFLC-ZACQAIPSSA-N 343.406 1.879 0 1 EDAF CC(=O)OC[C@H](O)CS(=O)(=O)CCC(C)(C)N(Cl)Cl 96933037 RLQKEJPRKWRTIL-VIFPVBQESA-N 336.237 1.104 0 1 EDAF CCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1 95599827 PUICIELVKUBSCS-JSGCOSHPSA-N 327.402 1.684 0 3 EDAF C[C@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 254047105 KMIAQYNPLUUBOZ-OPRDCNLKSA-N 347.396 1.125 0 3 EDAF N=C(N)N1CC[C@H]1c1nc(-c2ccc(N3CCOCC3)cc2)no1 473152710 VPLPHTXRWCJLCB-ZDUSSCGKSA-N 328.376 1.213 0 1 EDAF O=C(Nc1cccnc1)[C@H]1C[C@H]2CCN(c3nncs3)C[C@@H]2O1 299841972 GUKLLEHQIDUAHB-RTXFEEFZSA-N 331.401 1.556 0 1 EDAF C[C@@H]1OC=C[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C1=O 962971035 SFWHVLUPVLKXRK-HSMQVURUSA-N 343.713 1.914 0 1 EDAF O=c1c2cnc(N3CCOCC3)[nH]c-2cn1-c1ccc2c(c1)OCO2 1857613482 BBWFVXJZDFZXPM-UHFFFAOYSA-N 340.339 1.231 0 1 EDAF COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1 2047758 XWCCXDBXMCTZPW-UHFFFAOYSA-N 340.387 1.843 0 1 EDAF in-vivo Cc1c(N2CC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 3637745 FSIGLVFIBQYNEC-UHFFFAOYSA-N 331.347 1.470 0 1 EDAF COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[n+](C)c1 26295790 HHWGOOWGIMEVLS-QGZVFWFLSA-O 338.387 1.507 0 1 EDAF O=C(NCCNC[C@H](O)c1cc(O)cc(O)c1)Nc1ccccc1 26959488 JAQNNRQRUOPBJX-INIZCTEOSA-N 331.372 1.543 0 1 EDAF CCC[C@@H](N[C@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)O 27731171 ODAIHABQVKJNIY-XGFWRYKXSA-N 340.420 1.462 0 1 EDAF C[C@]1(C(=O)O)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@@H]3[C@@]23CC[C@@]4(O)OC3)C1 2356734093 QDTFOSXXRBXCIW-HYORJFCFSA-N 348.395 1.864 0 1 EDAF CCOC(=O)C(CC(=O)c1ccccc1)(NC(=O)CC)C(=O)OCC 26664072 AJMCIRHVUMDYLK-UHFFFAOYSA-N 349.383 1.651 0 1 EDAF Cc1cn2cc(Cn3nnc4c(N)nc(C5CC5)nc43)nc2s1 84729578 OOHZPKNPQSNQRC-UHFFFAOYSA-N 326.389 1.747 0 1 EDAF Nc1nccnc1C(=O)NN1C(=O)CS[C@H]1c1ccc(F)cc1 653918462 ONVFJXZWEIITET-AWEZNQCLSA-N 333.348 1.117 0 1 EDAF O=S(=O)(CCc1nc2cnnc(O)c2[nH]1)c1ccc2c(c1)CCC2 586922466 NZKDORATRCQFCQ-UHFFFAOYSA-N 344.396 1.564 0 1 EDAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(O)nc(N)nc2[nH]1 587116543 GSFVIMOBLLWMKA-UHFFFAOYSA-N 333.661 1.713 0 1 EDAF CCOC(=O)C[C@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443608 WRJXKNJLEUIRPI-XIKOKIGWSA-N 348.351 1.698 0 1 EDAF N[C@@H](Cc1ccc(O)cc1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587653448 WLZVYAXAHFOQEM-HNNXBMFYSA-N 343.770 1.966 0 1 EDAF Ic1cnc2[nH]c(CC3OCCO3)nc2c1 586908590 OGWJQSJDJOMVKN-UHFFFAOYSA-N 331.113 1.478 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cccn3c(=O)ccnc23)N1 962905023 WIZYLMPKAHXARL-XJKSGUPXSA-N 339.326 1.522 0 1 EDAF COC(=O)C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O 205855043 PATFNFIUOVGRBQ-KGVBXEFHSA-N 330.421 1.076 0 1 EDAF COCCCCn1c(=O)cc(Nc2ccc(C)c(CO)c2)[nH]c1=O 13522381 SRMPLDJMBNIKJV-UHFFFAOYSA-N 333.388 1.508 0 1 EDAF O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O 13673734 SYHPXVAOJHTCRU-UHFFFAOYSA-N 346.010 1.500 0 1 EDAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)N[C@@H](C)CO 4546347 XRUDNOGYOJDEKA-GOHRIHQBSA-N 326.437 1.236 0 1 EDAF C[C@]12CC[C@]3(O)NC(=O)C[C@@H]3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 2356607708 OAAKZYOMFCFNHM-DXKGPJGWSA-N 349.471 1.551 0 1 EDAF O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccncc1 38590538 BCVMAEDRAYTSDX-UHFFFAOYSA-N 328.391 1.773 0 1 EDAF Oc1cc2c(cc1O)[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1c1cc(O)c(O)cc1-2 14589345 VOTPLSCESBOZLX-LTIDMASMSA-N 332.308 1.066 0 1 EDAF biogenic O=C(O)C(=O)N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O 84669901 TUTBXYUXRIILSH-ZDUSSCGKSA-N 333.365 1.727 0 1 EDAF in-vitro CC(C)Cc1nc2nc(N(C[C@H](C)O)C[C@H](C)O)ccc2[nH]c1=O 82231449 AJGQLBWRSLALND-RYUDHWBXSA-N 334.420 1.085 0 1 EDAF COc1c2c(cc3c1[C@H]1[C@H]4C(=CC[C@H]1O[C@H]3O)CCN4C)OCO2 238741080 XMXBPYSTABGNSN-DQADVMEASA-N 331.368 1.931 0 1 EDAF COc1cc2c(cc1O)C(=O)O[C@@H]1[C@@H](OC)C=C3CCN(C)[C@H]3[C@H]21 238749103 YOFVRVTXKMQUBA-MWDXBVQZSA-N 331.368 1.683 0 1 EDAF NCCC(=O)N1CCc2cc3c(cc2[C@H]1c1cccc(O)c1)OCO3 95603206 AYCYABKGOUZYOC-LJQANCHMSA-N 340.379 1.944 0 1 EDAF O=C(O)CCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587559959 QTODSLXFBIHRIF-UHFFFAOYSA-N 327.296 1.957 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc3c(cc2[nH]1)OCO3 586946144 SDRLBERMFQJCMZ-UHFFFAOYSA-N 349.368 1.909 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cc(Br)ncc2[nH]1 586931072 UMJJUCBRPBQOBW-UHFFFAOYSA-N 333.211 1.154 0 1 EDAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@]12NCCc1c(C)ccnc12 963075493 SGDGUYMPEPBBMD-XLIONFOSSA-N 335.407 1.961 0 1 EDAF CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 13147482 KFZJQFDEIOYMBO-FBHFSLSBSA-N 346.412 1.235 0 1 EDAF COCCNC(=O)[C@H]1C[C@H]2Cn3c(nc4cc(C)c(C)cc43)[C@@H]2N1C 13660752 FZMRBPGUUJMYRG-IAOVAPTHSA-N 342.443 1.791 0 1 EDAF CCCC[C@@H](OC(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819918 CJJYVHSHYXXLND-GHMZBOCLSA-N 331.413 1.280 0 1 EDAF CN(C)[C@@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979427 DCFNUDUWQUUVTO-GFCCVEGCSA-N 346.362 1.024 0 1 EDAF COc1ccc([C@@H](C)N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1 169300658 REKWHZMALYIKHA-KCBVXNAGSA-N 329.352 1.623 0 1 EDAF COCC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 169698992 FTXMKZSPMLTTNX-QGZVFWFLSA-N 329.404 1.566 0 1 EDAF CN(C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1)C(C)(C)C 201580850 AQAHEPFUHJIYDB-QJPTWQEYSA-N 340.449 1.939 0 1 EDAF CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 1857647542 IMQFUBXBYVBNLS-UHFFFAOYSA-N 327.793 1.629 0 1 EDAF Cc1ccc(-c2c(CO)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857650626 JRTVSDGLVKUAGG-UHFFFAOYSA-N 344.396 1.382 0 1 EDAF NC(=O)c1sc(N2CCOCC2)cc1OC[C@H](O)c1ccccc1 1857756529 DSDXKPNHNCXPMN-ZDUSSCGKSA-N 348.424 1.796 0 1 EDAF CCOC(=O)Nc1cc(N(C)C[C@@H](O)c2ccccc2)c(N)c(N)n1 1579453 OYAJYCKNDSXCDX-CYBMUJFWSA-N 345.403 1.984 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2)[C@H]1O)c1ccccc1 2356288017 UFONYQKJEXAJPW-FGTMMUONSA-N 326.396 1.335 0 1 EDAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)NCc1cccc(OC)c1 117778216 XLTGSTYXFGWSIT-HNNXBMFYSA-N 334.416 1.727 0 1 EDAF CC(=O)[C@@H]1CC[C@@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@]12O 2356782701 KBKAJILAHBUKOF-UFMUVLMGSA-N 344.319 1.563 0 1 EDAF Cn1c(-c2ccco2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 140273030 YEDQLHZXLKIEDR-UHFFFAOYSA-N 343.314 1.815 0 1 EDAF CCCC[C@H]1ON(C(=O)CCC2=CCOC2=O)N=C(C)O[C@H]1O 95592098 UJHUXJYJBBLUDC-IUODEOHRSA-N 326.349 1.251 0 1 EDAF CN1C[C@@H](C(=O)NCc2ccc(F)c(C(F)(F)F)c2)N(C)C1=O 95566090 RAMWDXWDFKVLTA-NSHDSACASA-N 333.285 1.827 0 1 EDAF N=c1[nH]cc2nc(C[C@@H](N)c3ccc(Br)cc3)nc-2[nH]1 586996759 KAGBOTPURYMLBJ-SECBINFHSA-N 333.193 1.722 0 1 EDAF CC1=C(c2ccc3nc(/C=C\S(C)(=O)=O)[nH]c3c2)NNC(=O)C1 586924580 CFFOGUPBJSMXOZ-WAYWQWQTSA-N 332.385 1.334 0 1 EDAF COc1ccccc1CC(=O)c1nc2c(S(N)(=O)=O)cccc2[nH]1 587928897 DHUPSNCHQZBJOM-UHFFFAOYSA-N 345.380 1.644 0 1 EDAF CNC(=O)c1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](C)N2)cc1 1772602049 WVQZFMKFYFFZHA-NSHDSACASA-N 347.378 1.947 0 1 EDAF CCOC(=O)c1c(C)n(-c2ccc(-c3nn[nH]n3)cc2)cc(O)c1=O 1857598767 FLKLGBURPRYAPQ-UHFFFAOYSA-N 341.327 1.208 0 1 EDAF Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(N)c1 1857616456 DECHRKZOBVPPBT-UHFFFAOYSA-N 328.391 1.948 0 1 EDAF NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2F)cc1 6974 GAMVNGGEXGLJDG-UHFFFAOYSA-N 334.328 1.884 0 1 EDAF CN(CCO)c1ccc2nc(O)c(Cc3ccc(F)cc3)nc2n1 6138902 FDEHEYMZQOOUEW-UHFFFAOYSA-N 328.347 1.889 0 1 EDAF CCOC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=O)N[C@@]1(O)C(F)(F)F 6576699 UWOHORAGMGQHGO-PTRXPTGYSA-N 336.266 1.372 0 1 EDAF NC1=N[C@H](COc2ccc3c(c2)CCNC3)COc2ccsc21 58582985 KNTMGBDWWPDXKH-CYBMUJFWSA-N 329.425 1.939 0 1 EDAF O=C1CCCNC(NCCCNC[C@H]2CCc3ccccc3O2)=N1 26640077 MEZRGRPOWWGKTM-OAHLLOKOSA-N 330.432 1.216 0 1 EDAF CCOC(=O)c1nnn(CC(=O)c2ccccc2)c1C(=O)OCC 73165896 FKIALHTYJWTMHI-UHFFFAOYSA-N 331.328 1.514 0 1 EDAF CCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC 40953797 QJDWMEHBLUXXHU-PRSXHHODSA-N 330.377 1.377 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CC[C@@H](C)C4)nn3C)nc12 225246446 ODLMWWMAGVZRPO-LLVKDONJSA-N 340.435 1.501 0 1 EDAF N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)nc2)cn1 42922194 ZJHDAFUHUIWBIM-UHFFFAOYSA-N 342.403 1.673 0 1 EDAF O=S(=O)(C1CC1)N1CC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1 299842337 MHOCLLAJDHVHNQ-IAQYHMDHSA-N 342.392 1.325 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(N)ncnc3[nH]2)cc1 586942040 ZPCQMDHHRYRQAH-VOTSOKGWSA-N 344.400 1.334 0 1 EDAF O=C(O)CNCCNCc1nc2ccc(OC(F)(F)F)cc2[nH]1 587229374 WKCWHANQKOQCIB-UHFFFAOYSA-N 332.282 1.225 0 1 EDAF COc1cc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2cn1 586930519 REFHOQVYLMXDAA-UHFFFAOYSA-N 348.384 1.501 0 1 EDAF CC1(C)CC(NC(=O)C(=O)Nc2cnc(F)c(F)c2)CC(C)(C)N1 1336946786 MQZRSIMQTSZLLU-UHFFFAOYSA-N 340.374 1.724 0 1 EDAF CCc1cnc2c(c1Nc1cccc(OC)c1)c(=O)n(C)c(=O)n2C 12227112 PWHNTCRIWMMAGN-UHFFFAOYSA-N 340.383 1.947 0 1 EDAF C[C@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 15890267 BVTGEMDEGYHAAO-TTZWVMEKSA-N 330.428 1.879 0 1 EDAF CCOc1ccccc1C(=O)N1CC(=O)N(C2CCC2)C[C@@H](O)C1 105849699 WEPAEKJIZHQRAL-AWEZNQCLSA-N 332.400 1.283 0 1 EDAF CC(C)NC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O 8603441 VCGZUJAHUPPUEA-UHFFFAOYSA-N 335.433 1.670 0 1 EDAF CC(=O)S[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccccc1 27306732 BZLDTPSEBXTDQG-UONOGXRCSA-N 349.408 1.983 0 1 EDAF CN(C)C[C@H]1[C@@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)C[C@H]12 102179718 ABJPHNLQDJAIEG-QKDCVEJESA-N 329.375 1.547 0 1 EDAF CON(C)C(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 28572410 NIILISNPWIGMKY-NOZJJQNGSA-N 325.162 1.679 0 1 EDAF COc1ccc(C(=O)NN2C(=O)N[C@@]3(CC3(C)C)C2=O)cc1OC 66260245 DSKAVWIXKUPZNL-INIZCTEOSA-N 333.344 1.069 0 1 EDAF CCCCS(=O)(=O)NCCCCNS(=O)(=O)CCCC 28825701 AOBSWMITHHREIJ-UHFFFAOYSA-N 328.500 1.206 0 1 EDAF CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2 26403114 SSGPJTRCBJLTBR-UHFFFAOYSA-N 329.383 1.820 0 1 EDAF COc1ccccc1NC(=O)N1CCNC[C@@H]1COc1cccnc1 114578061 MVFCNIVEYKZPMP-CQSZACIVSA-N 342.399 1.975 0 1 EDAF CCC(=O)N1CCC[C@@](C)(C(=O)NS(=O)(=O)c2cccs2)C1 61902549 OHFXRFIDVHZFLU-CQSZACIVSA-N 344.458 1.592 0 3 EDAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCNCC1 40422166 NKOBEMHIUDPLGE-DLBZAZTESA-N 349.475 1.389 0 1 EDAF Cc1noc(-c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2)n1 220720365 SUGHTVLZFQVRMM-NSHDSACASA-N 333.373 1.203 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]3[C@@H]1C(=O)NC1CC1)O2 253484531 HXKGNBCWSGTZND-SMOSDQRPSA-N 338.407 1.637 0 3 EDAF O=C(C[C@H]1COC[C@H]2CN(C(=O)c3cccnc3)C[C@@H]12)N1CCCC1 299842125 DJRCYROSVMHDQK-BBWFWOEESA-N 343.427 1.429 0 1 EDAF COc1cc(OC)cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c1 473154580 ISFBFLSDCSKSES-SJORKVTESA-N 332.308 1.792 0 1 EDAF CCCc1c(O)ccc2c1O[C@@H](c1c(N)nc(O)nc1O)CC2=O 587472985 PPDTZNQYLUPAJL-LLVKDONJSA-N 331.328 1.835 0 1 EDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587236178 UFNPKSTVCIPISD-GHMZBOCLSA-N 325.372 1.168 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1 587970472 HZSOFUCHNUQDEN-AYMMMOKOSA-N 343.108 1.963 0 1 EDAF O=C([C@@H]1CN2CCC[C@@H]2CO1)n1ncc2ccc(Cl)cc2c1=O 587655242 YBNPSSICCXCBCU-OCCSQVGLSA-N 333.775 1.553 0 1 EDAF COc1ccc([C@@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587402416 CNWHTXJKERVROO-GOSISDBHSA-N 329.352 1.757 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 1772657481 XSCIKRDZUPYYGJ-ZDUSSCGKSA-N 349.362 1.124 0 1 EDAF O=c1nc(O)cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n12 13650477 RTUHOXPDCPONFR-UHFFFAOYSA-N 343.362 1.238 0 1 EDAF Cc1cccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C 169300559 UKNWPUNPCQDPRV-SOKAGKCESA-N 343.379 1.983 0 1 EDAF CN1CCN(Cc2ccccc2C(F)(F)F)[C@@H](C2=NCCN2)C1 169316061 NFHUDUKXKIQQII-CQSZACIVSA-N 326.366 1.823 0 1 EDAF N[C@@H]1c2c(Br)sc(Br)c2[C@H](O)[C@@H]1O 1644196 XGSHRKUKELEYBR-MROZADKFSA-N 329.013 1.681 0 1 EDAF COCCc1nccc(C[C@@H]2[C@H](NC3CCCC3)C[C@@H](O)[C@H]2CO)n1 2356288806 LFWCXGDPUPCWGF-WNRNVDISSA-N 349.475 1.098 0 1 EDAF Nc1nc2c(nnn2CCc2ccccc2)c2nc(-c3ccco3)nn12 26574060 HJTGTZDQBVSGKR-UHFFFAOYSA-N 346.354 1.954 0 1 EDAF NCCNc1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nccs1 27644567 JNFSOHFSDKYAJD-UHFFFAOYSA-N 349.347 1.050 0 1 EDAF CCn1c(=O)c2c(C)[nH]nc2c2cc3c(cc21)CN(C(=O)CN)CC3 28957004 QYEFWTUIEBZYFP-UHFFFAOYSA-N 339.399 1.050 0 1 EDAF CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1 64447917 WYDSOLLGSBEWGV-LLVKDONJSA-N 346.406 1.896 0 1 EDAF Cn1cc(CN2C[C@H](F)[C@H](OCc3nc4cnccc4[nH]3)C2)cn1 2356630763 CLEFWEAHPJBJDN-SWLSCSKDSA-N 330.367 1.431 0 1 EDAF COc1cc(C=CC(=O)N2C[C@H](O)C=CC2=O)cc(OC)c1OC 2356846038 OJRCBJBIGZHIRA-GFCCVEGCSA-N 333.340 1.012 0 1 EDAF CNc1nc(N2CCCN(C)CC2)nc2cc(OC)c(OC)cc12 36382568 KJPNNTJWJVCDHI-UHFFFAOYSA-N 331.420 1.831 0 1 EDAF CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1OS(=O)(=O)O 85989440 TWHHTFYYUKWLNB-DGCLKSJQSA-N 342.325 1.185 0 1 EDAF COc1ccc([C@H](C)N(C)c2ncc3c(N)nc(N)nc3n2)cc1F 230562203 KYSDLIRIVUETGK-QMMMGPOBSA-N 343.366 1.929 0 1 EDAF COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C@H]21 31938473 GFYZBTWIWWVMAF-MRXNPFEDSA-N 339.391 1.550 0 1 EDAF biogenic O=C1CO[C@H]2CN(C[C@@H]3CCOC3)C[C@@H]2N1Cc1cccc(F)c1 299842103 DBWVPYLBBCOQLS-XIRDDKMYSA-N 334.391 1.274 0 1 EDAF Cc1csc([C@@](O)(Cc2nc3cnnc(O)c3[nH]2)C(F)(F)F)n1 587093401 DIUAHQHWLCSRKY-NSHDSACASA-N 345.306 1.816 0 1 EDAF N[C@H](c1nc2cccc(S(N)(=O)=O)c2[nH]1)c1ccc(F)cc1F 587150025 JBWPRFFQIDRMLY-LBPRGKRZSA-N 338.339 1.537 0 1 EDAF CN(CC(N)=O)Cc1cccc(-c2ccc(N3CCOCC3)nc2)c1 1772587857 UDLBHDJHKLCEBT-UHFFFAOYSA-N 340.427 1.502 0 1 EDAF COC(=O)[C@@H](N1C(=O)c2ccccc2C1=O)[C@]1(C)CC(Cl)=NO1 5823107 GYDATEDCZIIRPF-ABAIWWIYSA-N 336.731 1.556 0 1 EDAF O=C(O)CN1CC(=O)N(Cc2nc3c(Cl)cccc3s2)C1=O 13761140 GRTKVYMVNMSUQV-UHFFFAOYSA-N 339.760 1.799 0 1 EDAF O=C([C@@H]1CN[C@H](C(=O)N2CCSC2)C1)N1Cc2ccccc2C1 14949314 QNQBIRZTFAXZBX-GJZGRUSLSA-N 331.441 1.040 0 1 EDAF Cc1cc(=O)cc2c3c1[C@@H](O)[C@@H]1[C@H]4C[C@@H](C)[C@@](C=C2)(C(=O)O4)[C@]31O 1857538903 HASLLIKRBUGNQG-ZEXOGLKFSA-N 326.348 1.184 0 1 EDAF CN1CC[C@@H]2c3ccccc3N3[C@@H]2[C@@H]1C[C@@H](C1=CCOC1=O)C[C@H]3O 2356337666 ZKIUNXNZAGMWLK-LRTZBTEVSA-N 340.423 1.875 0 1 EDAF CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C 8682064 CDNYJBRVDJNVFZ-HNNXBMFYSA-N 332.356 1.763 0 3 EDAF O=C(NCc1ccc(F)c(F)c1)c1c(O)c2cccnc2[nH]c1=O 103253108 DRMWNUQBHMJKHH-UHFFFAOYSA-N 331.278 1.837 0 1 EDAF OCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242213 CTKKZYMHCDCJTB-BETUJISGSA-N 329.404 1.658 0 1 EDAF COC(=O)c1ccc2c(c1)[C@H](n1ccccc1=O)C(=O)C(C)(C)O2 27553755 ACFKCOHSTUTAAK-HNNXBMFYSA-N 327.336 1.964 0 1 EDAF O=C(NCCN1CCOCC1)c1cccc2c1-c1ccccc1C2=O 28817506 DXWXMSGPDLCDCZ-UHFFFAOYSA-N 336.391 1.960 0 1 EDAF NCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)Nc2ccccc2)nn1 2356856044 RWCOGXDDVNNVRE-XOKHGSTOSA-N 340.431 1.086 0 1 EDAF Cc1nn(C)c(N(C)S(C)(=O)=O)c1C(=O)c1ccccc1F 29347553 VXDFDOYCUSKONQ-UHFFFAOYSA-N 325.365 1.494 0 1 EDAF COc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)COC3=O)cc1 73222463 VBSXWGWUYQEYRN-UHFFFAOYSA-N 326.308 1.943 0 1 EDAF Cc1cnc(C)n2nc(CCc3nc(N4CCC[C@@H]4C)nn3C)nc12 210590089 IDUJZUCJVUEIDD-LBPRGKRZSA-N 340.435 1.644 0 1 EDAF O=C([C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1 45290235 PYVKPQPXBIBASC-GFCCVEGCSA-N 338.791 1.978 0 1 EDAF CC(=O)O[C@H]1C=C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 44607983 JJGYGPZNTOPXGV-JNGUWMMZSA-N 327.380 1.769 0 1 EDAF in-man O=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907505 HAYIOODQFQVPHT-XHVZSJERSA-N 342.298 1.246 0 1 EDAF c1cc(-c2nnn3c2CO[C@H](CNCC2CCOCC2)C3)ccn1 96087222 DMQCMXQTFMONOS-OAHLLOKOSA-N 329.404 1.255 0 1 EDAF OC[C@H]1O[C@@H](n2c3ccccc3c3c(C4CC4)ncnc32)[C@H](O)[C@@H]1O 96915946 BDXXCOJSBBACFF-HALQFCHDSA-N 341.367 1.073 0 1 EDAF C[C@H](NS(C)(=O)=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587875726 LGLZCDYUFDAAIS-ZETCQYMHSA-N 325.321 1.373 0 1 EDAF COC(=O)C(=O)[C@@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445220 XTXLUWDHJYMOMP-IUUKEHGRSA-N 330.336 1.724 0 1 EDAF CC(C)OC(=O)C1(c2nc3c(O)nc(O)nc3[nH]2)CC(F)(F)C1 587131796 UAWCBAJTODBADX-UHFFFAOYSA-N 328.275 1.383 0 1 EDAF Cc1cc(=O)n2nc(C3CCN(C(=O)c4ccccn4)CC3)cc2[nH]1 72336132 QEFXHGCZNXBWII-UHFFFAOYSA-N 337.383 1.746 0 1 EDAF CC(=O)O[C@@H]1C=C[C@@H]2CCN3C(=O)c4cc5c(cc4[C@H]1[C@H]23)OCO5 5664445 CUIMLFHJPFDAKU-IXZQUYOESA-N 327.336 1.845 0 1 EDAF Cn1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)n1 13755835 QSZCSMSUKRGFOL-UHFFFAOYSA-N 326.337 1.254 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)Sc2cccnc2C(=O)O)cc1 169323702 RUNSRMGNOWKBME-UHFFFAOYSA-N 338.366 1.360 0 1 EDAF CCOC(=O)[C@]1(C(F)(F)F)N=C(CC)OC(N2CCOCC2)=N1 1856279 YBOXPQACOABEJC-LBPRGKRZSA-N 337.298 1.335 0 1 EDAF O=C(O)CCN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1 58583880 VXQLVBTWUUQZBI-UHFFFAOYSA-N 338.411 1.835 0 1 EDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)CCc3ccncc3)[C@H]2O1 26290196 LRIULAYVVDFWHV-MQIPJXDCSA-N 346.383 1.532 0 1 EDAF NC(=O)c1cccc([C@@H]2C[C@@H]2C(=O)N2CCN(C3CCC3)CC2)c1 113831693 FKFVDFPNTZKTDS-IRXDYDNUSA-N 327.428 1.586 0 1 EDAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCCC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356470815 KVVODTDSDBMMPK-XMTFNYHQSA-N 331.460 1.787 0 1 EDAF CCCc1cc(=O)[nH]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2)n1 66258277 UBWAITCGAXTXBG-OAHLLOKOSA-N 339.399 1.707 0 1 EDAF O=c1[nH]c(=O)c2ccn(CCCCCCCCP(=O)(O)O)c2[nH]1 84758344 RSIYHJRJHUVHDW-UHFFFAOYSA-N 343.320 1.536 0 1 EDAF O=C(NC1CC1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 299877545 HMHAHDZEDSGSDY-FHIRATQRSA-N 330.409 1.309 0 1 EDAF CS(=O)(=O)c1cccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 586925873 KSXXQQDFHRVTKQ-UHFFFAOYSA-N 340.368 1.609 0 1 EDAF CC(C)N1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1 1772632916 SBFXCWJBMUZDMV-UHFFFAOYSA-N 329.404 1.264 0 1 EDAF O=Cc1ccccc1Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 1772638263 ZFBWQLXUMPLIJO-UHFFFAOYSA-N 346.320 1.746 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@@H](N3CCOC3=O)CN1CC2 169310941 KDYHKCSEXBPFCA-ZNMIVQPWSA-N 347.415 1.155 0 1 EDAF COc1ccc(C(=O)CSc2nc3c(=O)n(C)c(O)nc3[nH]2)cc1 1857579967 KEHBIJPPCIZWSY-UHFFFAOYSA-N 346.368 1.346 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C=C[C@@H](C)CNC2=O 253731682 ANSZYEVHHKJKNE-BYCMXARLSA-N 333.384 1.462 0 1 EDAF C[C@@H]1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1 200563 PKHXIYGNWFGGCL-CQSZACIVSA-N 341.411 1.376 0 3 EDAF C[C@@H]1CCC[C@@H](C)N1C(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 2940321 SJMGCLZKPVQFKD-IFMAEWBWSA-N 330.428 1.973 0 1 EDAF COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC 3814911 ONOFLDOKBQQVPB-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF NCc1cc(=O)n(C2CC2)c2cc(N3C[C@H]4C[C@]4(N)C3)c(F)cc12 1911584192 ZEJHDRVJIMCBPG-ZMZPIMSZSA-N 328.391 1.472 0 1 EDAF COc1ccccc1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](O)C1 105849512 VYJZSAAVSGKTKC-OAHLLOKOSA-N 346.427 1.673 0 1 EDAF CCN1C[C@H](O)CN(C(=O)c2cccc(C(F)(F)F)c2)CC1=O 105850909 BPFWAAQYYIVALJ-LBPRGKRZSA-N 330.306 1.371 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2CC(C)(C)O 117710772 CIEIZIPIOFLZTR-UHFFFAOYSA-N 327.182 1.216 0 1 EDAF CCOC(=O)C[C@@H]1NN=C2N(CCN2c2cccc(Cl)c2)C1=O 28869692 INYGCFBHLBTQAG-LBPRGKRZSA-N 336.779 1.185 0 1 EDAF O=C(O[C@H]1CN2CCC1CC2)[C@](O)(CN1CCCC1)c1ccccc1 26838525 MQGIKBKSVZKOGG-ICSRJNTNSA-N 344.455 1.607 0 1 EDAF COCC(=O)NC[C@@H]1Cn2cc(-c3ccccc3OC)nc2CO1 2356483511 MNOUYHUEUOYLQK-GFCCVEGCSA-N 331.372 1.220 0 1 EDAF C[C@]12[C@@H](O)C[C@H](O)C[C@]1(O)[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356756045 ONHQGXIEYFYVDF-NSBLPCLBSA-N 338.444 1.016 0 1 EDAF Cc1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1 71317752 UDPNQIONEGYJQX-UHFFFAOYSA-N 336.392 1.476 0 1 EDAF Nc1ncnc2c1nc(CCO[P@@H](=O)O)n2CCc1ccccc1 40410715 VISLWFZJUWYIKY-UHFFFAOYSA-N 347.315 1.592 0 1 EDAF CC(=O)Nc1cccc2c1O[C@H](CN(C)C(C)=O)[C@@H](C)CN(C)C2=O 95661837 DUECHKFPKCDVDJ-MEDUHNTESA-N 347.415 1.592 0 1 EDAF COc1ccc(CN2C(=O)C(=O)c3cc(/C=C\C(N)=O)ccc32)cc1 377850879 YCIKZMYZNWGHGP-UITAMQMPSA-N 336.347 1.923 0 1 EDAF Cc1c(Br)cc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1C 586885789 DGSWMAFIVKHBKP-UWVGGRQHSA-N 329.150 1.421 0 1 EDAF O=C(O)[C@H]1C(c2nc3cc(F)cc(Br)c3[nH]2)[C@@H]1C(=O)O 587971072 SBYKATVXGCHXTM-YUMQZZPRSA-N 343.108 1.963 0 1 EDAF NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1 13126428 XBETXYZFPWOTQK-UHFFFAOYSA-N 330.369 1.869 0 1 EDAF C[C@H]1COc2c(N3CCC[C@H](N)C3)ccc3c(=O)c(C(=O)O)cn1c23 13535555 GNQMYHPKWMPBIF-QWRGUYRKSA-N 343.383 1.581 0 1 EDAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1CNC1 167840784 ZUEKLDWXQATXFJ-UHFFFAOYSA-N 338.411 1.397 0 1 EDAF Cn1cc(-c2cc3c(-c4cnn(CC(C)(C)O)c4)n[nH]c3cn2)cn1 205268946 ZYYNCEXTLNUHQD-UHFFFAOYSA-N 337.387 1.993 0 1 EDAF CC=C1[C@H]2C(C(=O)OC)=C3Nc4ccccc4[C@]34CCN(C[C@H]2O)[C@@H]14 2356423531 CNUNGQDJKFDEQI-DZJHOTPTSA-N 338.407 1.802 0 1 EDAF CC(=O)N[C@@H](CSCc1ccc(=O)n(-c2ccccc2)c1)C(=O)O 1911574744 WFNOQAPZJFZCNF-HNNXBMFYSA-N 346.408 1.660 0 1 EDAF CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1 114416585 OBUNOMXJTPRCSU-CYBMUJFWSA-N 328.420 1.156 0 1 EDAF COc1ccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c2c1 101826596 YBRBGGOGALJOGM-UHFFFAOYSA-N 342.399 1.973 0 1 EDAF CC[C@]1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 26655813 KTIRBUGSEJOKOQ-HXUWFJFHSA-N 348.358 1.854 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCCc3ccccc3)[C@H]2O)c1 2356558452 AKMGDCGXQRESTO-SPOLIRPYSA-N 343.427 1.440 0 1 EDAF Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncsc21 35010315 QHHKPPQTTWXULM-UHFFFAOYSA-N 333.344 1.770 0 1 EDAF COc1cc(O)c2c(c1OC)O[C@H](c1ccccc1O)[C@@H](O)C2=O 14643371 UFHWCYJJVIMVKN-LSDHHAIUSA-N 332.308 1.792 0 1 EDAF biogenic C[C@H]1CN(c2cc(=O)[nH]c(CC(=O)Nc3ccc(F)cc3)n2)CCO1 147006685 KJFHPFFETQBPCU-NSHDSACASA-N 346.362 1.315 0 1 EDAF NC(=O)c1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128175 HYHJPLKJYXWFQQ-UHFFFAOYSA-N 329.270 1.704 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nnn(C)n2)N1 587760412 PKQWMCRFSQSFSB-UPONEAKYSA-N 326.173 1.735 0 1 EDAF O=C(NO)c1ccc(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1 206072216 UOMQYWKOSVYLAQ-HNNXBMFYSA-N 339.351 1.469 0 1 EDAF CNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)N1 8525 IHAXLRGRAWWPRQ-CQSZACIVSA-N 338.205 1.911 0 1 EDAF CCOC(=O)C(=CNc1ccc(O)c(C(=O)OC)c1)C(=O)OCC 104023825 FSNQSYOQIBDVIA-UHFFFAOYSA-N 337.328 1.601 0 3 EDAF Cn1cccc1C(=O)N[C@H]1CN(Cc2ccoc2)[C@@H]2CCCO[C@H]12 107206879 BIFCDTYMLAHHFX-ZMSDIMECSA-N 329.400 1.780 0 1 EDAF CCNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1 40566938 HDKTWJPKCGBUCX-UHFFFAOYSA-N 342.403 1.914 0 1 EDAF CO[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)CO[C@@H]12 25234691 PQDNAWDXMHGKAS-LOWDOPEQSA-N 331.290 1.616 0 1 EDAF biogenic Cn1cccc1C(=O)C[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1 96915243 OZUKJAVNGBBRQG-JKSUJKDBSA-N 326.396 1.802 0 1 EDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 299881755 OOHNNXUIMQFAJN-QWHCGFSZSA-N 349.435 1.240 0 1 EDAF Cc1cc2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc2c(C)n1 586929203 TZXGNVWHBWPALF-UHFFFAOYSA-N 331.401 1.790 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccc(Br)c(F)c3[nH]2)[C@@H]1C(=O)O 587971067 SBXRRUYYYYQAOG-BQBZGAKWSA-N 343.108 1.963 0 1 EDAF COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1OC 13642892 WAZLYIKNFIGBOD-UHFFFAOYSA-N 338.323 1.320 0 1 EDAF CON1C(=O)[C@@]2(C[C@@H]3N=C(C(C)=O)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21 169664493 YYZFZZKNFUTDNE-SVRZSILDSA-N 340.379 1.670 0 1 EDAF O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C2=NCCN2)cc1 103258082 IQOAKMRPXDYBPD-UHFFFAOYSA-N 333.395 1.639 0 1 EDAF O=C(O)COc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1 29330878 MNPYZASGYMGENF-UHFFFAOYSA-N 325.320 1.989 0 1 EDAF CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(F)c(F)cc1F 27309133 QNCAXVKLUSQJPM-UHFFFAOYSA-N 345.325 1.486 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H]([C@H](O)c1ccc(O)cc1)[C@@H](O)O2 2356760255 SMHABKAUZFCZBG-AHIWAGSCSA-N 348.307 1.055 0 1 EDAF O=C1CC[C@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H]1O 6511530 QYTZDHMMNGJCNX-ORAYPTAESA-N 328.364 1.935 0 1 EDAF biogenic O=C1N[C@@H]2CCN(C(=O)C3CCC3)[C@H]2C(=O)N1c1ccc(F)cc1 25423406 FCVTWIHQGHYNBQ-ZIAGYGMSSA-N 331.347 1.652 0 1 EDAF biogenic C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(F)cnc2[nH]1 586957560 BGOUZGOLQZOKDN-CQSZACIVSA-N 336.348 1.566 0 1 EDAF Nc1nccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc12 587127126 MLFPEPFEAFPEPX-UHFFFAOYSA-N 343.290 1.896 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(C)c(Br)cc2[nH]1 586942657 ODSGXLFEMNYJOX-UHFFFAOYSA-N 333.211 1.188 0 1 EDAF NC(=O)Nc1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587242744 YWFDBQHUSMBLGI-UHFFFAOYSA-N 331.357 1.368 0 1 EDAF CC(C)NC[C@H](O)COc1ccc(S(N)(=O)=O)c2ccccc12 169321917 LIBPUQWWDYXCIJ-LBPRGKRZSA-N 338.429 1.225 0 1 EDAF Cc1ccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1 147107222 LEJHNBAHHJQOES-KRWDZBQOSA-N 330.409 1.841 0 1 EDAF Nc1nc2c(c(=O)[nH]1)-c1cc(I)ccc1CC2 13832440 HLVZKTWDLVFUCG-UHFFFAOYSA-N 339.136 1.722 0 1 EDAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(C)c4C3)ncnn12 169711810 QBCXBKWIHPOTLC-CYBMUJFWSA-N 339.403 1.233 0 1 EDAF N=c1nc(-c2c(F)cccc2CO)[nH]c(=NCCc2ccccc2)[nH]1 1857607692 DJXHTVIPEBWGAJ-UHFFFAOYSA-N 339.374 1.659 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CCO 101248647 ZRAGLNJSRSYZFF-WCVJEAGWSA-N 333.384 1.230 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)C[C@H]3C[C@H]3C2=O)c(Cl)c1 103275132 WPFWRDLJWPPAJU-XBURVNOZSA-N 340.784 1.720 0 1 EDAF CN1[C@H]2CCC[C@H]1CC(NC(=O)n1c(=O)n(C)c3ccccc31)C2 100649615 DCOGEEWNMPJNBA-KBPBESRZSA-N 328.416 1.913 0 1 EDAF O=C(CCN1CCOCC1)N1CCC[C@@H](Nc2cccc(F)c2)C1 23429267 QGAXTJAFSKEQTG-QGZVFWFLSA-N 335.423 1.951 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@H]1O)C1CCCC1 2356593636 RMFBUBMUUWOYRL-QLFBSQMISA-N 346.418 1.589 0 1 EDAF CC(C)C[C@H](C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C 2356617205 UKOYQMONAWKXIF-HZSPNIEDSA-N 344.452 1.102 0 1 EDAF COc1ccc(C(=O)N2CC[C@@H](Nc3cccnc3)C2)c(OC)n1 65267743 XQRFMHUINFMIFO-CYBMUJFWSA-N 328.372 1.820 0 1 EDAF Cc1cnc(N)c(CNC(=S)Nc2ccc3c(c2)CC(=O)N3)n1 71281984 ZASJHWXKQMGTHA-UHFFFAOYSA-N 328.401 1.348 0 1 EDAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCCN)cs1 82072201 ZYXHXHXCMKTBPV-UHFFFAOYSA-N 349.412 1.441 0 1 EDAF CC(=O)Nc1nc2c(C)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1 84708051 ZSEMQAVSTMXKJP-UHFFFAOYSA-N 345.384 1.462 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 195470289 SBRWXRGDSRABIH-BHTHQVBYSA-N 339.347 1.744 0 1 EDAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1CC(=O)c1ccccc1 587561620 SZHCEDCSFGAYLU-UHFFFAOYSA-N 339.307 1.489 0 1 EDAF COc1cc2c3c(c1)OC1(CCN(S(C)(=O)=O)CC1)[C@@H](C2)C3=O 587450313 SVLUIIJIDAIHHW-LBPRGKRZSA-N 337.397 1.237 0 1 EDAF Cn1ncc2c(O)nc(-n3ncc4ccc(Cl)cc4c3=O)nc21 587652293 BLGKXSNHCRNIRH-UHFFFAOYSA-N 328.719 1.421 0 1 EDAF Cc1c(Br)cnc2[nH]c([C@H]3CSCC(=O)N3)nc12 587042178 AQVKAYSMKRQPKC-SSDOTTSWSA-N 327.207 1.933 0 1 EDAF Cc1ccc(OCc2cc(C(=O)N3CCNC(=O)C3)no2)cc1C 12058500 OKUAAJULTNLRDT-UHFFFAOYSA-N 329.356 1.442 0 1 EDAF COC(=O)[C@H]1[C@H](/C=C/c2ccccc2)[C@@H](C(=O)OC)C(=O)C[C@@]1(C)O 12384280 QIHLJTBQJBLTBV-XZMQRPNTSA-N 346.379 1.618 0 1 EDAF CCOC(=O)C1=C(c2ccccc2)N2C=CS(=O)(=O)N[C@H]2S1 169687791 XLYYTZANINCLPU-CQSZACIVSA-N 338.410 1.655 0 1 EDAF Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)n2cncc2c1=O 1857599527 QXZBKUFEQPBGMJ-UHFFFAOYSA-N 338.367 1.172 0 1 EDAF CCC[C@@H](c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1 413444 FGNRXJPEIYZYNK-AWEZNQCLSA-N 332.408 1.353 0 3 EDAF O=C1NC(=O)[C@@H]2[C@@H]3C=C([C@@](O)(c4ccccc4)c4ccccn4)[C@H](C3)[C@H]12 100067508 HJKICPDOSDEUDV-PRGFOGGUSA-N 346.386 1.782 0 1 EDAF CN(Cc1ccncc1)C[C@@H](O)COc1ccc2[nH]c(=O)ccc2c1 27180326 AEEDJEMVEBWRKE-MRXNPFEDSA-N 339.395 1.795 0 1 EDAF CC(=O)O[C@H]1C=C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 61947364 JJGYGPZNTOPXGV-ZGPDXJMCSA-N 327.380 1.769 0 1 EDAF N[C@H]1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 26159235 ZRJJMZPCLVORJB-QMMMGPOBSA-N 349.337 1.850 0 1 EDAF CC(=O)O[C@H](C)[C@]1(C)COC(=O)C[C@]23CC(=O)O[C@]2(C)CC[C@@]13O 2356678670 OPHFJACTFYATET-UNXGRXCASA-N 340.372 1.108 0 1 EDAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(OC)c3N[C@H](O)[C@H]2C1 2356684317 NCJJBRVFWAFIMO-CXAGYDPISA-N 343.383 1.148 0 1 EDAF COc1ccc2c(c1)CC[C@@H](CNCCCNC1=NCCCN1)O2 26638371 BSFGRDSSZQRZRQ-INIZCTEOSA-N 332.448 1.307 0 1 EDAF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@H](O)[C@H]2O 2356829996 JCRVIGWVFXEWSD-ZHALLVOQSA-N 328.412 1.617 0 1 EDAF COc1cc2cc3c(c(OC)c2c(O)c1C)C(=O)[C@H](O)[C@](C)(O)C3 15256027 IERWVPRZMOYQRQ-ZWKOTPCHSA-N 332.352 1.722 0 1 EDAF biogenic Cc1cnc(C(=O)N2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)cn1 77488250 QYVSFEZOWVKITN-UHFFFAOYSA-N 348.366 1.129 0 1 EDAF CN1C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@]12C(=O)Nc1ccccc12 195448763 YAOMJZFSCVHCJE-PSGMQZRDSA-N 347.374 1.585 0 1 EDAF NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1 84669526 BGURBSUNICIDAK-UHFFFAOYSA-N 335.385 1.633 0 1 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](/C=C/c3ccccc3)O2)O1 84154412 JKIRIPQYXPLBKK-HYGWSYKWSA-N 330.380 1.841 0 1 EDAF biogenic,in-vitro CCCS(=O)(=O)N1CCO[C@H]2[C@H](OCc3ccccn3)CC[C@H]21 299842506 HKUBHDMGXVYSEZ-BZUAXINKSA-N 340.445 1.570 0 1 EDAF COc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1OC 587204952 WBJNTKHLOMLLJQ-GFCCVEGCSA-N 348.403 1.659 0 1 EDAF O=C1c2ccc(O)cc2O[C@@]2(CN=CNC2=O)[C@H]1c1ccc(F)cc1 587346846 NRIHZRHOFVLIMS-YJBOKZPZSA-N 340.310 1.787 0 1 EDAF COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCNC1 13756908 BPOPGHCAIIZXBN-JTQLQIEISA-N 337.807 1.789 0 1 EDAF Cc1cc(/C=C/C(=O)NN2CC(=O)NC2=O)ccc1Br 169332937 VRQPOHXPIGPBGF-HWKANZROSA-N 338.161 1.354 0 1 EDAF CN(C)CCCOc1ccccc1-c1nc(SCC(=O)O)n[nH]1 205426555 PPWSHSZOQFPXRJ-UHFFFAOYSA-N 336.417 1.979 0 1 EDAF CCOc1c(C(=O)Nc2nnn[nH]2)sc(C)c1Br 9644 XQXVXVOTMSRSGW-UHFFFAOYSA-N 332.183 1.983 0 1 EDAF Cn1cc(C(=O)NC[C@H]2CCCO2)c2c3ccccc3n(C)c2c1=O 423568 VKVDSBRYLXDDLV-GFCCVEGCSA-N 339.395 1.939 0 1 EDAF CC(=CCn1cc(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc21)CO 2356323478 LMTOFPFSRGQYTF-BBRMVZONSA-N 341.411 1.126 0 1 EDAF CCSCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 103997964 DOBNSJNSDCIKOA-DDDPSPMYSA-N 349.408 1.773 0 1 EDAF Cc1cccc(OCC2(CNC(=O)C3CCCC3)C[C@H](O)[C@@H](O)C2)n1 2356300069 AKMFSOTZSMJUDK-HOTGVXAUSA-N 348.443 1.577 0 1 EDAF c1ccn2c([C@@H]3CCCN(c4ncnc5c4CCNC5)C3)nnc2c1 67804699 INCCCSVVFFAYLD-CYBMUJFWSA-N 335.415 1.549 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@H](OC(=O)CC(C)C)[C@@H](C1)N2C 2356664246 NQACTVWQBJPZMD-AEKWLRTRSA-N 339.432 1.660 0 1 EDAF COC1=C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=C[C@@H]1O 14421008 OGNDWOLQVJVEIF-DOXZYTNZSA-N 327.380 1.745 0 1 EDAF biogenic COC(=O)[C@H]1[C@@H]2C[C@@H]3C4=Nc5ccccc5[C@@]41CCN3C/C2=C\CO 85507407 ROSYVIVZXGKTLK-DLUUEPAYSA-N 338.407 1.826 0 1 EDAF biogenic,in-vitro Nc1nc(COc2cccc(F)c2)nc2c1nnn2C[C@H]1CCCO1 84690685 CLHJTVWJSKDZPQ-GFCCVEGCSA-N 344.350 1.701 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCN(C)C(=O)[C@H]1[C@H](O)O3 34646300 NMSBKDIKDQAURQ-GVLSTKRJSA-N 331.324 1.080 0 1 EDAF biogenic Cc1cnc(N2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@@H]3C2)nc1 299841993 HMLHLLGYRZTTET-TZMCWYRMSA-N 329.429 1.645 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1 587255214 IVHSZTZJTJXEFY-UHFFFAOYSA-N 336.461 1.921 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cnc(Cl)[nH]c-2n1 587231170 MINPRXRCEWEKHI-ZJUUUORDSA-N 337.811 1.994 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)O)(C(=O)O)N1 587825416 DDJVCFGFASAXQO-IYQDAUBNSA-N 346.152 1.877 0 1 EDAF C[C@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)s1 587022436 QSOOQHDBURCJGJ-LURJTMIESA-N 325.371 1.986 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)ncc(C)c3[nH]2)n(C)c1 586947656 YLTMMHWNTGHKDY-UHFFFAOYSA-N 339.808 1.833 0 1 EDAF CN1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1 169352950 XLKDXIOMVRQKDE-UHFFFAOYSA-N 338.411 1.323 0 1 EDAF N=C(N)NCCCCN=c1nc(Cc2c[nH]c3ccccc23)o[nH]1 1857552874 ODSMMPURXUCWNN-UHFFFAOYSA-N 327.392 1.239 0 1 EDAF C[C@@H]1OC(=O)C=CC[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C=C[C@@H]1O 2356378598 QTVMZKJQTJNPJL-NDBYEHHHSA-N 326.345 1.049 0 1 EDAF CS(=O)(=O)NCCCOc1cccc(CN2CCCCC2)c1 27742155 RZQAFICDRINDFU-UHFFFAOYSA-N 326.462 1.991 0 1 EDAF [O-][n+]1nc2c(Cl)cnn2c2cc(I)ccc21 28649480 PSRCQQAENFIDQN-UHFFFAOYSA-N 346.515 1.774 0 1 EDAF CNC(=N)N[C@H]1CC[C@@]2(C)CC[C@H]3CC4=C(C(=O)O)[C@@H](O)C[C@]42[C@]31C 2356776926 KSOKYJRUWNWNAW-LNDQPJNCSA-N 347.459 1.851 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@H](O2)O[C@@H]2O[C@@H]21 14414902 KHBXRZGALJGBPA-JFOHDYCDSA-N 328.276 1.488 0 1 EDAF biogenic C[C@H]1CN(Cc2cccc(F)c2)C[C@]12CCN(CC(=O)N(C)C)C2=O 299843079 LXYBPMJWPXNLIT-IFXJQAMLSA-N 347.434 1.584 0 1 EDAF O=C1O[C@H]2C(=O)N3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@@H]1C5 653721958 RXSVOULOBWUVFQ-JIVNXYFHSA-N 336.391 1.819 0 1 EDAF COC(=O)c1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cn1 587259401 DTJOBCKHMIBVEZ-NSHDSACASA-N 339.355 1.086 0 1 EDAF COCC(=O)Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587563671 WKUZGFFVCRSIEI-UHFFFAOYSA-N 327.134 1.782 0 1 EDAF COc1cc2c(cc1OC)[C@]1(NCCc3c(C)ccnc31)C(=O)N2 963071900 MABGAJYJRJLXAZ-GOSISDBHSA-N 325.368 1.749 0 1 EDAF C[C@@]1([C@@H]2CCCS2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215505 ATUSCQBHLBMAEW-NEULZYRMSA-N 346.456 1.278 0 1 EDAF Nc1nnc(CS(=O)(=O)c2n[nH]cc2-c2ccc(Cl)cc2)o1 1772603152 AECOPVGTXDILCQ-UHFFFAOYSA-N 339.764 1.669 0 1 EDAF CN(Cc1ccccc1F)S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 1772574756 SCYVEIMUOZPCCD-UHFFFAOYSA-N 348.355 1.781 0 1 EDAF COc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)on2)c1 1857604726 CMIIRZQQBWCEDQ-CQSZACIVSA-N 328.328 1.471 0 1 EDAF Cc1cc2c(c(O)n1)C(=O)O[C@@H]2[C@@]1(O)C(=O)N(C)c2ccccc21 1857767256 IPDUNAZTKMOUNU-SUMWQHHRSA-N 326.308 1.171 0 1 EDAF CC(C)CN1CCC(O)(c2csc(CN3CC[C@H](O)C3)n2)CC1 2356289938 DYNRZBRNHYUDQG-AWEZNQCLSA-N 339.505 1.649 0 1 EDAF CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O 100898504 CJDRUOGAGYHKKD-KNOOBFHFSA-N 326.440 1.555 0 1 EDAF in-vitro COc1cc2c(cc1O)[C@H](O)CN1CCC3=C[C@H](O)[C@@H](OC)C[C@@]321 2356545029 MCEJYFLCRIAFPY-UNQWWWNPSA-N 333.384 1.055 0 1 EDAF O=C1NC(=O)[C@@H](S(=O)(=O)c2ccc(Br)cc2)S1 29214768 IEFUJTXJWMUZKP-MRVPVSSYSA-N 336.188 1.532 0 1 EDAF O=C(NC1CC1)[C@@H]1O[C@@H](CCN2CCc3ccccc3C2)CC[C@H]1O 2356805468 ACIGZASLWSKMAH-GUDVDZBRSA-N 344.455 1.622 0 1 EDAF CN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2 36238048 GRADLHIYNHRBCW-UHFFFAOYSA-N 333.407 1.642 0 1 EDAF COC(=O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 40414404 XMPLHWRZWBWHBG-KGLIPLIRSA-N 334.372 1.371 0 1 EDAF C[C@@H]1N[C@H](c2ncccn2)NC(=O)[C@@H]1CC(=O)NC1CCCCCC1 618014463 QIHZSYZEFHLFCA-QEORTHHSSA-N 345.447 1.428 0 1 EDAF NC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc1 587243066 CXYREJJRLMZHNL-UHFFFAOYSA-N 332.341 1.967 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc(Br)ncc3[nH]2)[C@H]1C(=O)O 587971327 ZPHWHXHYYLGPIM-WHUPJOBBSA-N 326.106 1.219 0 1 EDAF O=C1C[C@]2(CC3(CC3)N1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963234525 QPGCGRZZQANHNU-HNAYVOBHSA-N 337.379 1.472 0 1 EDAF Cc1ccc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1 147096262 NFUYJRPJQHPWDS-SFHVURJKSA-N 344.436 1.883 0 1 EDAF O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCOCC1 5144241 GNULJADOIUUPJE-UHFFFAOYSA-N 347.444 1.404 0 3 EDAF aggregator CC(C)(C)C(=O)N1CC[C@H](CC(=O)O)[C@H](CCN2CCNCC2)C1 2356314410 IDBBZDPUXCAXKP-HUUCEWRRSA-N 339.480 1.267 0 1 EDAF N=C(N)c1ccc2nc(C(=O)c3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1 3871628 VVVXDHROXQUONB-UHFFFAOYSA-N 346.354 1.238 0 1 EDAF in-vivo CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CC[C@H](C)C3)CC1 4101314 XYRSQXIKDNACKC-ZDUSSCGKSA-N 348.447 1.745 0 3 EDAF C[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)C(=O)O 28469818 QJQSDYMCCOCSDF-YOEHRIQHSA-N 326.396 1.977 0 1 EDAF O=C(O)c1cn2c3c(cc(F)c(N4CCNCC4)c3c1=O)SCC2 27525636 BKYMFPIWDMKMAD-UHFFFAOYSA-N 349.387 1.354 0 1 EDAF CN(C)CCN1C(=O)c2cccc3c(NCCCO)ccc(c23)C1=O 73224913 VWKBQVKUBIVUBP-UHFFFAOYSA-N 341.411 1.792 0 1 EDAF C[C@@H]1CC(=O)N(CCCCNC(=O)/C=C/c2ccc(O)cc2)C1=O 136535577 PQTXUZSPEDMWPQ-YSKGHYERSA-N 330.384 1.697 0 1 EDAF N=C(N)c1ccc(NC(=O)Cc2nc3ccc(C(=N)N)cc3[nH]2)cc1 45302382 DOOKIIMZRHLUSB-UHFFFAOYSA-N 335.371 1.312 0 1 EDAF CNC[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C 95861434 XJHVRUWFSLOUIR-IOASZLSFSA-N 335.448 1.192 0 1 EDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)(C)C)CO[C@H](C)C2=O 96908405 VHBBBRJRZJTMJW-YPMHNXCESA-N 337.416 1.924 0 1 EDAF O=C(CN1CCN2CCC[C@H]2C1)n1ncc2ccc(Cl)cc2c1=O 587654554 LQCPBFJQZHPBDW-AWEZNQCLSA-N 346.818 1.470 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]2C1 587557560 KNKOMRFLFJJNRW-LDYMZIIASA-N 344.371 1.943 0 1 EDAF COc1cc2c3c(c1)O[C@@]1(CN4[C@@H]5C[C@H](O)C[C@H]4C[C@@H]1C5)[C@@H](C2)C3=O 587439442 VTBFIUMUKLFJQH-ZZYSGIJLSA-N 341.407 1.799 0 1 EDAF CCOC(=O)Cn1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)nn1 587390291 GHECGNCEWBEHIY-QGZVFWFLSA-N 344.371 1.612 0 1 EDAF COc1cc2c3c(c1)OC1(CCN(C(=O)N(C)C)CC1)[C@@H](C2)C3=O 587438669 QOYYQWLCNJHLQL-ZDUSSCGKSA-N 330.384 1.959 0 1 EDAF Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13490126 GSRVQMUJFNWZGO-XFWGSAIBSA-N 340.423 1.402 0 1 EDAF O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1 14949290 YUJVPLHCLCZNNR-BBRMVZONSA-N 331.391 1.268 0 1 EDAF Cc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169303577 POXAKRISOWOOGE-KIEVNACLSA-N 329.352 1.674 0 1 EDAF CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169333354 NLZNOCHSXSJILW-KOFHJDLBSA-N 334.372 1.257 0 1 EDAF CCC(=O)NCc1ccc(OC[C@@H](O)CNC(C)(C)C)c(OC)c1 169335434 MJDFQRIVPYQGJC-AWEZNQCLSA-N 338.448 1.849 0 1 EDAF CCC[C@@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O 169373071 ODAIHABQVKJNIY-BJJPWKGXSA-N 340.420 1.462 0 1 EDAF NC(=O)c1cccc(Nc2nccc(=Nc3cccc4c3NNC4)[nH]2)c1 1857550633 CGUBSEHDNORPMQ-UHFFFAOYSA-N 347.382 1.915 0 1 EDAF CCOC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 1857559204 BOFOVQHPQFXQFE-KKUMJFAQSA-N 340.464 1.879 0 1 EDAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)NC[C@H]1CCCO1 4992550 RRFGOQCRZKOLDC-LLVKDONJSA-N 327.340 1.438 0 3 EDAF aggregator COC(=O)[C@H]1CCC=C(C(=O)O)C[C@]12Oc1ccc(O)cc1C2=O 2356334274 CRCPKXOHOXZGDW-PXAZEXFGSA-N 332.308 1.690 0 1 EDAF CN1C=C(S(=O)(=O)n2cc(CCN)c3ccccc32)S[C@H]1N 28861844 ZRRZNRTZCFCZFL-AWEZNQCLSA-N 338.458 1.040 0 1 EDAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(F)C[C@@H](O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O 45497657 PZYUJLLQZMNULQ-YDYCDYLFSA-N 340.435 1.993 0 1 EDAF CC(C)n1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)CCN2 82204690 IJWRKCCIKKLGRJ-UHFFFAOYSA-N 344.371 1.327 0 1 EDAF Cc1c(Br)cnc2[nH]c([C@@H](N)CCCNC(N)=O)nc12 587260228 UOINKMBXOVJILY-QMMMGPOBSA-N 341.213 1.477 0 1 EDAF Cn1nnc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1C(F)F 587127797 AFWICVXBZFYUOA-UHFFFAOYSA-N 329.288 1.543 0 1 EDAF O=Cc1nc2c(cc1CO)CCCN2C(=O)Nc1ccc(F)cn1 1772596818 NCZQFKSAGIAXNF-UHFFFAOYSA-N 330.319 1.905 0 1 EDAF COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C)cc2s1 1772623797 YGVFMVQZCGNHFR-LBPRGKRZSA-N 344.396 1.773 0 1 EDAF COC(=O)/C=C/c1cnc2c(c1)oc(=O)n2CCc1ccccn1 13223218 XRJADBLFAXZPML-AATRIKPKSA-N 325.324 1.813 0 1 EDAF O=c1ccc(-c2cc(C(F)(F)F)c(N3CCOCC3)nn2)n[nH]1 209369466 VVJNBCOVBDCFNT-UHFFFAOYSA-N 327.266 1.082 0 1 EDAF CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1 218053 YUADBQNUTMVZTA-CQSZACIVSA-N 345.509 1.734 0 1 EDAF O=C1N=c2cc3ccccc3cc2=N/C1=C1\N=NNN1C1CCCC1 100608764 DTFOWJUAEDMXTR-WUKNDPDISA-N 332.367 1.918 0 3 EDAF O=C1C=CC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C=Cc2ccccc2)O1 2356721853 QJVWVKROYUAXBN-BRSBDYLESA-N 332.396 1.825 0 1 EDAF COC1=C[C@@]23CCCN2C[C@H](O)c2cc4c(cc2[C@H]3[C@@H]1O)OCO4 85508544 SZCHXNLVRKQEGO-DUOKCRBOSA-N 331.368 1.285 0 1 EDAF biogenic,in-vitro CCCCNC[C@@H](O)COc1cc2c(cc1OC)C(=O)[C@@H](C)OC2 96908402 FRRKSRCFMHZKTA-TZMCWYRMSA-N 337.416 1.926 0 1 EDAF CCCc1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95904273 OBEUGXKLALYBFY-OWCLPIDISA-N 336.436 1.055 0 1 EDAF CCOC(=O)/C(=C\N(C)C)c1nc2nc(O)nc(O)c2cc1CC 587369740 OHNJFGZWFWEVPS-FLIBITNWSA-N 332.360 1.464 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@@H]1NNC(=S)N1 587610387 BWXNYBABIHGMJW-GLQYFDAESA-N 343.364 1.031 0 1 EDAF CN1CCc2cn(C)nc2[C@@]1(C)C[C@]1(O)C(=O)Nc2ccccc21 963955580 QNCICNUYEHFZIG-QZTJIDSGSA-N 326.400 1.353 0 1 EDAF C[C@@H]1OC=C[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C1=O 962971036 SFWHVLUPVLKXRK-LHKTZDAYSA-N 343.713 1.914 0 1 EDAF Cc1cn(C/C=C\CNC(=O)Cc2ccc(Cl)cc2)c(=O)[nH]c1=O 13538411 SGVXKLFRDRCBCG-IHWYPQMZSA-N 347.802 1.414 0 1 EDAF COc1cccc(CNC(=O)c2nc(=O)c3c(OC)cccc3[nH]2)c1 204243264 DMYYEEBDCYKOBI-UHFFFAOYSA-N 339.351 1.870 0 1 EDAF COc1ccc2c(c1)nc1n2[C@H](CNC(=O)c2ccccn2)COC1 2356334682 LMHPFWMKWLMGLH-GFCCVEGCSA-N 338.367 1.941 0 1 EDAF O=C1NC(=O)[C@H]2[C@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 102958741 ASZIFAJFLZLKOH-HZPDHXFCSA-N 335.363 1.518 0 1 EDAF CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 58660324 QXPSLCODOUKVQZ-UURKPOQGSA-N 333.472 1.846 0 1 EDAF in-vitro Cc1cnc(N2CCN(C)CC2)nc1NCc1ccc2c(c1)OCO2 82202536 BGLLNZAVFZWHCB-UHFFFAOYSA-N 341.415 1.878 0 1 EDAF CCc1cnc(N2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@@H]3C2)nc1 299841998 HUKBXFGTLBOIJU-UKRRQHHQSA-N 343.456 1.899 0 1 EDAF O=C1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1 653871664 OMNAQGPBZGALLE-UHFFFAOYSA-N 327.384 1.666 0 1 EDAF Nc1ncc2c(n1)C[C@@H](c1ccco1)c1cc3c(O)nc(O)nc3nc1-2 587555633 QTWSSVPNPPDBAU-SSDOTTSWSA-N 348.322 1.756 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@@](O)(Cc1ccc(O)cc1)CO2 14811120 HQTGCJVRBBDQDB-GOSISDBHSA-N 330.336 1.964 0 1 EDAF biogenic Cn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)cc3c2)cn1 1857557071 UMJNRKKTDHUXSS-OAHLLOKOSA-N 334.383 1.854 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O)c1cccs1 2356339955 CRIHULZUOARCGP-MBNYWOFBSA-N 338.454 1.458 0 1 EDAF C[C@H](C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)[C@H](O)[C@@H](C)C(=O)O 83923164 UHZAKFDEIOBYGZ-NGSYILHNSA-N 337.416 1.946 0 1 EDAF in-vitro O=S1(=O)C[C@H](N2CCN(CC3CC3)CC2)CN1Cc1ccccc1 96021055 GVJJHDKOUKECGC-GOSISDBHSA-N 349.500 1.228 0 3 EDAF CCOC(=O)[C@@]1(c2cnn(C)c2)CC(=O)c2cc(C)cc(N)c2O1 587393064 YOSTZTLURMDHRS-KRWDZBQOSA-N 329.356 1.735 0 1 EDAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(O)nc(S)nc3[nH]1)C2 587247594 UKCJEPUCBHOTNY-MRXNPFEDSA-N 343.412 1.699 0 1 EDAF O=C(N[C@@H](Cc1nc2ncc[nH]c-2n1)C(=O)O)OCc1ccccc1 587203697 RPXHZIQEXLHORQ-NSHDSACASA-N 341.327 1.227 0 1 EDAF C[C@]1(c2nonc2N)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977963 PWODVNADJZKCJC-CPFSXVBKSA-N 344.705 1.446 0 1 EDAF COc1ccc2c(c1)O[C@@H]1COc3cc4c(cc3[C@@]1(O)C2=O)OCO4 206913289 WTXXVDHOJMRTOW-AEFFLSMTSA-N 342.303 1.648 0 1 EDAF CCCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1 1772640481 DAZBXQBALQJCAX-UHFFFAOYSA-N 329.404 1.266 0 1 EDAF CCN(CC)C(=O)N1CCN(C2=NC(=O)[C@@H](c3ccccc3)O2)CC1 169346490 YMPCUMSBBQLVOJ-OAHLLOKOSA-N 344.415 1.720 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1O 2356293309 GAMPAKKNIRVLHO-HWNAMQAFSA-N 348.321 1.584 0 1 EDAF CC[C@@H](C)[C@H](N)C(=O)OC[C@@H]1COC(c2ccc(O)c(OC)c2)=N1 28086397 ZUSYNLVQDYLJOD-GMXABZIVSA-N 336.388 1.463 0 1 EDAF c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1 66111716 KEOBEGKGLRTEQM-UHFFFAOYSA-N 335.411 1.685 0 1 EDAF C[S@](=O)C=CC(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356717913 YIMIJWXCYXPRAS-CMJOXMDJSA-N 332.425 1.657 0 1 EDAF COc1cc2c(cc1O)[C@H]1Oc3cc4c(cc3[C@@]1(O)CO2)OCO4 14648498 PAURLKLZDUKKLK-SJORKVTESA-N 330.292 1.843 0 1 EDAF biogenic CNC(=O)[C@@H](c1csnn1)S(=O)(=O)Cc1ccc(Cl)cc1 40762309 PEUQTKKCFLDVJW-LLVKDONJSA-N 345.833 1.594 0 1 EDAF CCCNC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CC3)C[C@@H]21 95893552 PNYNCHYCJGPVMP-GVDBMIGSSA-N 343.427 1.692 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@@H]2CCCC[C@H]2[C@H]1C(=O)O 261180146 VXPYIJDSVVMEDA-GMNPVEAJSA-N 327.402 1.531 0 1 EDAF CCn1cc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)cn1 618015162 VBYLRBOXCQXDDG-PVXIVEMSSA-N 342.403 1.050 0 1 EDAF CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1-c1ccco1 13818150 JJWCVTGANYSDND-UHFFFAOYSA-N 342.311 1.555 0 1 EDAF O=C(Cn1c(O)nc2cn(-c3ccccc3)c(=O)n21)Nc1ccccc1 1857578301 KQZMHOXACLLNSR-UHFFFAOYSA-N 349.350 1.631 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)NCCc1ccccn1 2356317622 HAWZREWGLQRNPD-IRXDYDNUSA-N 346.475 1.365 0 1 EDAF CSCCc1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 2499866 COCPQUDZUAHKBU-GHMZBOCLSA-N 334.445 1.837 0 1 EDAF C[C@H]1CCCN(CCCNC(=O)CN2C(=O)COc3ccccc32)C1 2954096 KJZSJWVSEVWEHN-HNNXBMFYSA-N 345.443 1.650 0 3 EDAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)C3CCC3)O2)no1 2356428046 VWGDTWALJZTXLC-BPUTZDHNSA-N 338.404 1.188 0 1 EDAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccsc3)[C@H]2SC1 27095512 QRHYECIKWWNDBQ-ZWNOBZJWSA-N 338.410 1.049 0 1 EDAF NC(=O)c1cc([C@@H](O)CN2CCN(c3ccccc3)CC2)ccc1O 27074109 BZQWJLKCGAAPAT-SFHVURJKSA-N 341.411 1.347 0 1 EDAF CC(=O)OC[C@]1(C)[C@H](C)OC(=O)C[C@]23CC(=O)O[C@]2(C)CC[C@]13O 2356682109 NGWVVHGYVMUDDC-ZFPMVRGYSA-N 340.372 1.108 0 1 EDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccccc2)[C@@H]1O 2356812357 BJEAYCLRAXCGFY-OWYFMNJBSA-N 335.404 1.003 0 1 EDAF COCCNC(=O)c1cnc(NCCOC)nc1-c1ccc(F)cc1 82141668 XLSCFFAITAMTEX-UHFFFAOYSA-N 348.378 1.717 0 1 EDAF CCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(OC)ccc1-2 45288044 PCLDOYFAYOCLQE-UHFFFAOYSA-N 325.328 1.678 0 1 EDAF CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H]2OC(C)(C)O[C@@H]21 89469536 HBBIFWIMEWGNHN-FXUDXRNXSA-N 331.372 1.837 0 1 EDAF Cc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F 95575380 RPNYSADTAYSTDL-UHFFFAOYSA-N 346.362 1.235 0 1 EDAF CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1 621431434 HDRCIDTUDIQLHN-SJORKVTESA-N 342.443 1.432 0 1 EDAF Cc1cn2c(=O)c(-c3ccnc(N4CCC[C@@H]4CO)n3)cnc2s1 299849837 COEVDXBHCOGIOG-LLVKDONJSA-N 343.412 1.483 0 1 EDAF CCOC(=O)CCCC(=O)NC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587387800 SLQRZYKAJAVWPA-GFCCVEGCSA-N 348.399 1.761 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C(=N)N)cc2[nH]1 587232332 WXDAZNZNBVRGBK-OLZOCXBDSA-N 343.431 1.883 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3ccnc(OC)c3[nH]2)CC1 586952660 KWQZEHUMYTURTK-UHFFFAOYSA-N 338.433 1.886 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc4[nH]ncc4cc3[nH]2)o1 586930218 AOTCWFSEWXTYQQ-UHFFFAOYSA-N 331.357 1.950 0 1 EDAF CCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c(C(=O)O)cccc12 587638496 QQPVQGXLGWWKAX-LBPRGKRZSA-N 330.340 1.403 0 1 EDAF NC(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587129340 WTYSKTGNRHUBEU-UHFFFAOYSA-N 329.270 1.704 0 1 EDAF N=C(N)Nc1cccc(CCc2cnc(N3CCOCC3)nc2)c1 1772603930 HTGZLJJNLUEUAB-UHFFFAOYSA-N 326.404 1.404 0 1 EDAF CCCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21 13745145 BBAGCYUWNRWIFG-UHFFFAOYSA-N 348.403 1.487 0 1 EDAF Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C 169308339 NUKCYKDQOKEXIH-UHFFFAOYSA-N 329.408 1.517 0 1 EDAF Cn1c(Oc2ccccc2-c2ccccc2O)cc(=O)n(O)c1=O 1857593510 DMTAZYGESDVFSY-UHFFFAOYSA-N 326.308 1.949 0 1 EDAF Cc1ccccc1CNC(=O)N1C[C@@H]2C[C@H](C(=O)N(C)C)[C@H](C1)O2 1857618765 LOFXYOUFQWIFOP-JYJNAYRXSA-N 331.416 1.382 0 1 EDAF CN(C)CC(=O)Nc1cccc(-c2n[nH]c3ccc(C(N)=O)cc23)c1 164818853 INSXUTXDNHKOIP-UHFFFAOYSA-N 337.383 1.829 0 1 EDAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1)c1ccccc1 2356300569 QGUYIDFZAIJSHF-QRVBRYPASA-N 343.471 1.459 0 1 EDAF COc1cc(C[C@H](O)[C@@H](O)Cc2ccc(O)c(OC)c2)ccc1O 103237792 OEQIZINHSBTLBQ-HOTGVXAUSA-N 334.368 1.622 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CC(=O)O 101248678 NNXMMDLIBQXLIJ-HGTKMLMNSA-N 347.367 1.323 0 1 EDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(O)cc3)c2n1 28571784 SRCVJOFUODNIIF-UHFFFAOYSA-N 328.376 1.668 0 1 EDAF NC(=O)Nc1cn(-c2ccc(-c3ccc(O)cc3)cc2)nc1C(N)=O 29057033 YPZHOJIORKXBPH-UHFFFAOYSA-N 337.339 1.834 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(CC(=O)c2ccc(OC)cc2)C1 61906244 GCMYIZPTDVMRQT-IBGZPJMESA-N 348.443 1.743 0 3 EDAF O=C(c1nc(-c2cccnc2)no1)N1CCN(c2ccccn2)CC1 20902340 BUYJGVIPKJNYPV-UHFFFAOYSA-N 336.355 1.489 0 1 EDAF COc1ccccc1N1CCN(C/C=C\CN2C(=O)CCC2=O)CC1 28397710 LPHGHPDNMQWAKP-PLNGDYQASA-N 343.427 1.522 0 1 EDAF CC(=O)NCc1noc(-c2cc(F)c(N3CCOCC3)c(F)c2)n1 73278195 TWDCFOYKONXMNA-UHFFFAOYSA-N 338.314 1.488 0 1 EDAF CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCCc1cc2c(cc13)OCO2 14692302 FCLDQBDXFYQJPD-IPELMVKDSA-N 329.396 1.969 0 1 EDAF biogenic NS(=O)(=O)c1ccccc1NC(=O)c1cc2ccccc2oc1=O 40917808 DNNOSGOSLSZTMW-UHFFFAOYSA-N 344.348 1.693 0 1 EDAF O=S(=O)(c1ccccc1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21 95894768 LAXPPDRCOQDHEG-ZACQAIPSSA-N 330.409 1.630 0 1 EDAF N=C(N)NC(=O)c1nc(Cl)c(NCCCc2ccccc2)nc1N 653864036 KDHCYNVAQXXDFB-UHFFFAOYSA-N 347.810 1.380 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(-c3cnc(Cl)nc3)[nH]c12 587084587 DAYMCIJQBNGVDA-UHFFFAOYSA-N 337.792 1.924 0 1 EDAF N[C@H](CS(=O)(=O)Cc1ccccc1)[C@@H]1CC(Br)=NO1 1857547120 GELAYFHIUPQTDQ-MNOVXSKESA-N 347.234 1.426 0 1 EDAF CO[P@](=O)(O)CCCCCCn1cnc2c1NC=NC[C@H]2O 13807406 CYYUIPBMMJCJNF-LLVKDONJSA-N 330.325 1.763 0 1 EDAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)C[C@H]1O 1857567225 ARMKCPODGIYVJE-XTQGRXLLSA-N 326.356 1.321 0 1 EDAF COC(=O)[C@@H]1CCC=C(C(=O)O)C[C@@]12Oc1ccc(O)cc1C2=O 2356334277 CRCPKXOHOXZGDW-YVEFUNNKSA-N 332.308 1.690 0 1 EDAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O 103262281 PKRFQEZVEWMYDS-RRFJBIMHSA-N 325.409 1.435 0 1 EDAF COc1ccc(-c2noc(NCCN3CCOCC3)n2)cc1OC 21529604 QVIZGQSZIYTYMR-UHFFFAOYSA-N 334.376 1.498 0 1 EDAF O=c1n([C@@H]2CO[C@@H](CO)O2)ccc2nc(-c3ccc(F)cc3)cn12 26825601 FDTHTNOYKAFMTF-LSDHHAIUSA-N 331.303 1.166 0 1 EDAF CO[C@@H]1C=C(C)C[C@H](OC(C)=O)[C@@]23O[C@H](O)[C@@H]([C@@H]1O)[C@@H]2CC3(C)C 2356744257 PCHMZVVQOYLBCH-CQZDKXCPSA-N 340.416 1.394 0 1 EDAF COc1ccccc1[C@H](O)CNCCOc1ccc(O)c(C(N)=O)c1 27980110 NAXMQWKSKGCPBK-MRXNPFEDSA-N 346.383 1.202 0 1 EDAF CN(C)c1cccc(-c2cnc(N3CCC(C(N)=O)CC3)nc2)c1 36381449 VDUAJERSEOWBGP-UHFFFAOYSA-N 325.416 1.911 0 3 EDAF O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCCCC1 34502771 BKJXHTXGHDYMGI-BZUAXINKSA-N 330.384 1.151 0 1 EDAF CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC1CCC1 71319116 LJUVPKUEZKDCSG-FUHWJXTLSA-N 342.480 1.349 0 1 EDAF COc1cc2c(cc1O)C[C@H]1[C@@H]3C[C@H](O)[C@H](OC)C[C@@]23CCN1C 14618464 CARXYYOGTFJDBP-FUUSMOTLSA-N 333.428 1.685 0 1 EDAF biogenic NS(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1 73139636 MVIHVFVEMJXOIS-UHFFFAOYSA-N 341.462 1.580 0 1 EDAF Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)O)cc1)C2=O 72112408 MZYABPFLRPVQCK-UHFFFAOYSA-N 338.319 1.610 0 1 EDAF Cc1c(CC(=O)N2CCOCC2)c(=O)oc2c(C=O)c(O)ccc12 221072966 JJQMIHIYOKQGRM-UHFFFAOYSA-N 331.324 1.021 0 1 EDAF CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)C=C[C@H]1N1CCc2ccccc21 95561516 OXCWMVSXKMJYFJ-BDXSIMOUSA-N 331.368 1.212 0 1 EDAF O=C(O)CCN(CCc1nc2cncnc2[nH]1)Cc1ccccc1 587193808 REQFXICRRMZJFE-UHFFFAOYSA-N 325.372 1.872 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cccc(-c3nn[nH]n3)c1)NCC2 962927034 DDUNECNTBSTUAU-KRWDZBQOSA-N 348.410 1.804 0 1 EDAF Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)O)c(Cl)c1)=N2 169344959 HVDVKAFWDLWHSA-UHFFFAOYSA-N 348.750 1.726 0 1 EDAF Cn1ccc(C(=O)NCc2ccccc2N2CCCC2)c(O)c1=O 205153259 PGXBPNYXYTULFR-UHFFFAOYSA-N 327.384 1.621 0 1 EDAF COc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1 1857569213 XGQSYCUIBPJORY-UHFFFAOYSA-N 332.337 1.380 0 1 EDAF NC12CC3C[C@@](CCO[N+](=O)[O-])(C1)C[C@@](CCO[N+](=O)[O-])(C3)C2 1857774365 KUKLAHZVLHVQDV-CEUNDQEZSA-N 329.353 1.851 0 1 EDAF Cc1sc2ncnc(SCC(=O)N3CNC(=O)C3)c2c1Cl 1911586063 OESCKBXRWMJEDR-UHFFFAOYSA-N 342.833 1.661 0 1 EDAF CNC(=O)c1ccc(N)c(NC(=O)c2ccc(NC(C)=O)cc2)c1 29126817 AUSABHGFIQLYBT-UHFFFAOYSA-N 326.356 1.839 0 1 EDAF CN(CCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O)CC(=O)O 26024101 ZBIISKDBQLYGPO-OEMOTLHWSA-N 340.420 1.694 0 1 EDAF CN(C)c1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1 73310504 ITHBVGMYBGVMBY-UHFFFAOYSA-N 343.412 1.799 0 1 EDAF CO[C@H]1[C@H](OC(=O)C(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 40430087 UBZHQGVVAHCGHR-PRSXHHODSA-N 344.404 1.623 0 1 EDAF CN1CCN(c2ccc(NC(=O)c3c(N)ccnc3O)cc2)CC1 653718813 MMNRWYHXYIKIBU-UHFFFAOYSA-N 327.388 1.374 0 1 EDAF COc1cncc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c12 586945749 LQHUFPCACOLRKJ-UHFFFAOYSA-N 336.373 1.584 0 1 EDAF CCOC(=O)[C@@]1(c2csc(N)n2)CC(=O)c2cc(C)cc(N)c2O1 587415135 XOSHUQHJXBHBMB-INIZCTEOSA-N 347.396 2.040 0 1 EDAF CCOC(=O)Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587777619 VBLALYDNJKDLSQ-UHFFFAOYSA-N 327.344 1.728 0 1 EDAF CN(CC(F)(F)F)[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587368511 KYIDLQKSDGNLLJ-MRVPVSSYSA-N 328.294 1.787 0 1 EDAF COC(=O)c1cccc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)n1 962931715 OXCNPNGGEQLBIC-KRWDZBQOSA-N 339.395 1.805 0 1 EDAF COc1ccc([C@H]2Oc3cc(O)c(OC)c(O)c3C(=O)[C@H]2O)cc1 14643895 MEROIHPPFMVPPD-HZPDHXFCSA-N 332.308 1.792 0 1 EDAF endogenous,in-man Cc1cc2c(c(O)n1)C(=O)O[C@H]2[C@@]1(O)C(=O)N(C)c2ccccc21 1857767253 IPDUNAZTKMOUNU-CXAGYDPISA-N 326.308 1.171 0 1 EDAF COc1ccc(CSc2nnc(CNS(C)(=O)=O)o2)cc1 1337630 MICJAJBZDBOOPC-UHFFFAOYSA-N 329.403 1.420 0 3 EDAF CCc1n[nH]c(=O)n1CCCCCCCCn1c(CC)n[nH]c1=O 1858000 HHFKWGKKTALDNW-UHFFFAOYSA-N 336.440 1.622 0 1 EDAF COc1cc(C[C@@H](O)[C@H](O)Cc2ccc(O)c(OC)c2)ccc1O 2356336517 OEQIZINHSBTLBQ-HZPDHXFCSA-N 334.368 1.622 0 1 EDAF O=C(NCc1ccc(F)c(F)c1)c1c(O)c2cccnc2n(O)c1=O 103253101 FWUVZSSWSPORBO-UHFFFAOYSA-N 347.277 1.548 0 1 EDAF NCCCNc1cc2c(cc1F)C(=O)c1nc3ccccc3c(=O)n1-2 28962545 JOCLSTGUBFWIHC-UHFFFAOYSA-N 338.342 1.830 0 1 EDAF O=C1O/C(=C\Cn2cc(-c3cccs3)c(=O)[nH]c2=O)C(O)=C1O 28643057 KQCMEGBNWAVONW-BAQGIRSFSA-N 334.309 1.033 0 1 EDAF O=C(O)c1ccccc1C(=O)NN1CN[C@@H](Cc2ccccc2)C1=O 64553694 VJYOOTKSSUFYHZ-HNNXBMFYSA-N 339.351 1.030 0 1 EDAF CCOC(=O)C[C@@H](C)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 26404311 ISTOGHWPIMJZJM-LLVKDONJSA-N 348.403 1.147 0 1 EDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 2356511769 HKODIGSRFALUTA-PDOBJIDASA-N 335.400 1.193 0 1 EDAF OC[C@H]1O[C@@H](c2nc(-c3ccc(Br)cc3)no2)C[C@@H]1O 61928187 DKWKZXQRUWXJCB-HBNTYKKESA-N 341.161 1.682 0 3 EDAF N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(O)cn3-c2nccs2)C1 26942643 KZZOZBGNUFBDEN-QMMMGPOBSA-N 347.375 1.224 0 1 EDAF C[C@@H](NC(=O)c1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 28018635 IVSIKUBKIZKDQJ-OCCSQVGLSA-N 346.383 1.230 0 1 EDAF Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@H](C)O)n3)[C@@H](C)C2)n1 2356822221 FTEQMUXMWCGJAF-SRVKXCTJSA-N 343.435 1.435 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@H](C(=O)O)[C@@H](C)O)O[C@H](C(C)(C)O)C3 2356841497 NJJMCYAJKFIKLG-RLCCDNCMSA-N 347.411 1.771 0 1 EDAF C[C@@H](O)Cn1cnc2c(Cl)nc(I)nc21 33504524 GIZZOWHQIPWFSN-SCSAIBSYSA-N 338.536 1.465 0 1 EDAF CCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84722910 VEMLBVUAIQSGMF-XFFZJAGNSA-N 333.392 1.193 0 1 EDAF Cn1ccc(=O)c2cc(N)c(N3CCN(c4nccs4)CC3)cc21 40379051 KOWYIWUOEWEABR-UHFFFAOYSA-N 341.440 1.904 0 1 EDAF CC(C)(C)c1ccc2ncn(CC(=O)C[C@H]3NCC[C@@H]3O)c(=O)c2c1 43020800 HRZOHXJBVPEYAO-SJORKVTESA-N 343.427 1.376 0 1 EDAF CO[C@H]1C=C2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4 238743878 DITOENWBJBNZSL-YVSFHVDLSA-N 329.352 1.697 0 1 EDAF CC[P@]1(=O)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O 148861181 YDBHENJAGLBQMF-SWBPPBOLSA-N 336.321 1.673 0 1 EDAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1 95571876 WANOJUXINQJWKS-UHFFFAOYSA-N 348.790 1.441 0 1 EDAF C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@H](CC[C@]12O)[C@@](O)(CO)C3 473123533 LUDCZDMFSBTRDU-XHNHHYHESA-N 348.439 1.693 0 1 EDAF O=S(=O)(CCc1nc2ncc[nH]c-2n1)c1ccc2c(c1)CCC2 586921953 INSGDIXJGWDENJ-UHFFFAOYSA-N 328.397 1.810 0 1 EDAF O=C1Cc2ccccc2C(=O)N1CCN1C(=O)Cc2ccccc2C1=O 1772578417 NGCDJUHWFWOGHB-UHFFFAOYSA-N 348.358 1.437 0 1 EDAF CN1CCN(c2nc(N)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 169349141 GVNBKNZVBXZOJV-UHFFFAOYSA-N 338.337 1.891 0 1 EDAF CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OC(C)C)cn2)CO1 118213081 WPKSFCIALVJDDE-WOVMCDHWSA-N 338.404 1.905 0 1 EDAF CC(=O)OC/C(=C\[C@H]1[C@@H]2C(=O)OC[C@]2(O)CC[C@@H]1C(C)C)C(=O)O 1857585464 QSGAITMJUHFIII-CEZLRWQGSA-N 340.372 1.147 0 1 EDAF O=S(=O)(/C=C/S(=O)(=O)c1ccc(Cl)cc1)CC1=NCCO1 53293790 GANBPFIPMFOWMC-BQYQJAHWSA-N 349.817 1.428 0 1 EDAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCSC[C@H](N)C(=O)O)C(=O)O 26027611 XQJUAFPRJBEZFD-HJZVUHKDSA-N 344.433 1.043 0 1 EDAF NC(=O)C1=CNN2C1=N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 104027762 WQEVAJBULQGBCS-GHMZBOCLSA-N 328.269 1.789 0 3 EDAF COc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1 107201468 FMHFQWHZMSMKTJ-GUYCJALGSA-N 334.420 1.497 0 1 EDAF O=C1[C@@H]2Cc3ccc(O)cc3CN2C(=O)N1CCN1CCCCC1 28525010 GSXRASCGXBFYRC-INIZCTEOSA-N 329.400 1.567 0 1 EDAF COc1ccccc1OC[C@@H]1SCCN1C(=O)Cn1ccnc1 27617599 MKYBDPSSWAGAKA-INIZCTEOSA-N 333.413 1.872 0 1 EDAF CCN(CC)C(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356645273 KOFBDQLRCXZVJT-HOTGVXAUSA-N 335.423 1.946 0 1 EDAF CC(C)(C)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)CCCN 73240706 ZAJURRMQGXZAIH-HZPDHXFCSA-N 348.491 1.085 0 1 EDAF Cc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1 72141125 FHLNQSNSBXXNGY-UONOGXRCSA-N 342.403 1.156 0 1 EDAF O=c1cc(N2CCNCC2)nc2sc(Cc3ccccc3)nn12 36380782 MGYZAARBRSSUGI-UHFFFAOYSA-N 327.413 1.151 0 1 EDAF CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 45391947 RHXRIFKSRQZGPE-HNNXBMFYSA-N 330.432 1.624 0 1 EDAF CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCCC3)nc1-2 45355360 HDNVPRNOUJXPEZ-UHFFFAOYSA-N 326.404 1.690 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)C1CCCCC1 618012913 GKUFCVHAZNRASZ-DHSIGJKJSA-N 344.459 1.986 0 1 EDAF O=C1CN(C(=O)OCc2ccccc2)C[C@H](O)CN1Cc1ccco1 299851718 IZQNORAZHOIRHT-OAHLLOKOSA-N 344.367 1.622 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1 586930886 UZYLHLYRXGGNRY-UHFFFAOYSA-N 331.353 1.717 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(=O)O)cc2[nH]1 586945634 JSNMUPKNLDAWTI-UHFFFAOYSA-N 349.368 1.879 0 1 EDAF COc1cc2c3c(c1)OC1(CN(C(=O)C(F)(F)F)C1)[C@@H](C2)C3=O 587420706 LSPFWHBQMGKLGI-VIFPVBQESA-N 327.258 1.586 0 1 EDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)C[C@@H]1O 13804211 YVCDHVIJLXJZCD-BFHYXJOUSA-N 347.419 1.602 0 1 EDAF CCOC(=O)[C@]1(C)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169304908 GBRAYANSGPYTCE-ZUMXRPEOSA-N 348.374 1.413 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 169305731 MYEYUQQXUIDIPN-NXCNREAQSA-N 329.396 1.152 0 1 EDAF CCOC(=O)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169316548 YMWUBEQEGQJSFR-UHFFFAOYSA-N 327.296 1.921 0 1 EDAF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@@H]1c1ccc(Cl)cc1Cl 169353555 XSTLVFALSGCHGQ-VHSXEESVSA-N 330.171 1.658 0 1 EDAF CN1C(=O)C2=N[C@@H](CC3CCCC3)N[C@H]2N2CC3(CCCC3)N=C12 169715262 OPGNXININXZKTG-HIFRSBDPSA-N 329.448 1.720 0 1 EDAF Cn1cc(Br)cc1-c1ncc(Cc2c[nH]c(N)[n+]2C)o1 206063428 KFXXQLDYKVZFGC-UHFFFAOYSA-O 337.201 1.768 0 3 EDAF COC(=O)Cc1cnc(NC(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)O)s1 164143341 NJTABUOLHYYUDX-GAJNKVMBSA-N 338.385 1.544 0 1 EDAF Cc1noc(C)c1-c1ccc(Nc2cc(=O)n(O)c(=O)n2C)cc1 1857539165 FEMHLBIUWZWUNR-UHFFFAOYSA-N 328.328 1.800 0 1 EDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1O 3905336 AKBSQCFRRYJKJD-DJBIQUGXSA-N 327.340 1.278 0 1 EDAF CCOC(=O)[C@H](CC)n1cnc2c(nnn2-c2ccccc2)c1=O 4266732 LQVFJCFSILXCHI-LBPRGKRZSA-N 327.344 1.491 0 3 EDAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C)C2=O)cc1 103243707 FVSSDNGQAZIXTL-UHFFFAOYSA-N 325.368 1.944 0 1 EDAF O=C1C=C(Nc2cccc(OCCNc3ccnc(F)c3)c2)C(=O)N1 103271413 IWUZBOXHKMMRPD-UHFFFAOYSA-N 342.330 1.664 0 1 EDAF O=C1NC(=O)[C@H](c2ccccc2NS(=O)(=O)c2ccccc2)O1 27875202 BUFBFRKZRMZCAV-ZDUSSCGKSA-N 332.337 1.795 0 1 EDAF COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1 29561039 XUXGOZCYDGKFLV-HXUWFJFHSA-N 340.423 1.911 0 1 EDAF Nc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)n2n1 58581287 PHPWUQRGOFVKLC-AWEZNQCLSA-N 336.399 1.460 0 1 EDAF CN1CC2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)OC1=O 28761955 ACSVUVRYXSVGSU-BBRMVZONSA-N 348.399 1.104 0 1 EDAF C[C@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 27422475 FGMMTZVNYCHRAY-AYVTZFPOSA-N 332.331 1.743 0 1 EDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@@H]1O 27318481 WYNNHNYVRFWDHN-GVXVVHGQSA-N 338.795 1.690 0 1 EDAF COC1=C[C@H](OC)[C@@H]([C@@H]2COc3cc(O)cc(O)c3C2=O)C=C1OC 2356713728 QITZQCOZYBEUFS-MDZLAQPJSA-N 348.351 1.995 0 1 EDAF CS(=O)(=O)c1cccc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1 115691131 DNFZOZVDACIQML-UHFFFAOYSA-N 339.804 1.172 0 1 EDAF Cc1c(Cl)c(N2CC[C@@H](CN)C2)nc2ncc(C(=O)O)c(O)c12 63298542 ZMEIPDPKFPZUIJ-QMMMGPOBSA-N 336.779 1.780 0 1 EDAF O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)CS2 27524551 JYWWZLQIJJDNPR-UHFFFAOYSA-N 335.360 1.312 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CC[C@H](C)C4)nn3C)nc12 210599399 ODLMWWMAGVZRPO-NSHDSACASA-N 340.435 1.501 0 1 EDAF Cc1cc(C)c(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)c(C)c1 195042063 XEQAOHMOIKESEL-UHFFFAOYSA-N 346.192 1.477 0 1 EDAF CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CC3)cnc21 42922549 LQWXLSCZVPBOTD-UHFFFAOYSA-N 329.404 1.934 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC1CCCCC1 618013195 MJGADAXXAABUTL-YEWWUXTCSA-N 344.459 1.891 0 1 EDAF CN1CCN(C(=O)[C@H]2CC[C@H]3[C@@H](CCN3Cc3ccsc3)O2)CC1 299842193 LFRDLYXCUYTVOO-GVDBMIGSSA-N 349.500 1.644 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3ccc(OC)nc3[nH]2)cc1 586920771 QXPLZEHDIAVYGC-UHFFFAOYSA-N 333.369 1.949 0 1 EDAF Cc1c(O)ccc2c1[C@@]1(CC(=O)CC3(COC3)C1)N[C@H](C(=O)O)C2 963551561 ODPUNFPNPGJPSP-UGSOOPFHSA-N 331.368 1.264 0 1 EDAF Cc1nc(=O)c2c(C)nc(-c3c(-c4ccc(O)nc4)n[nH]c3C)n2[nH]1 1772584653 ZWXQAHDRKKDXJP-UHFFFAOYSA-N 337.343 1.501 0 1 EDAF CCOC(=O)[C@]1(CC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169309308 WHQLYJSNDOIVHJ-KOFHJDLBSA-N 334.372 1.257 0 1 EDAF CCC(=O)NCc1ccc(OC[C@H](O)CNC(C)(C)C)c(OC)c1 169335437 MJDFQRIVPYQGJC-CQSZACIVSA-N 338.448 1.849 0 1 EDAF O=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2 103249726 YRSOGVBDTBBBQY-NSHDSACASA-N 345.467 1.711 0 1 EDAF CCOC(=O)Cc1nnc2n(c1=O)CCN2c1cccc(Cl)c1 103247542 WRJLDYFSGSCHHH-UHFFFAOYSA-N 334.763 1.549 0 1 EDAF CCCn1c(=O)c2nc([C@@H]3CCC[C@@H]3C(=O)O)[nH]c2n(CCC)c1=O 29556158 JFTHJBIEDWJANN-MNOVXSKESA-N 348.403 1.675 0 1 EDAF COc1ccccc1OC[C@@H]1SCCN1C(=O)COC(C)=O 27562105 XWRJIIVUYJZKBZ-HNNXBMFYSA-N 325.386 1.539 0 1 EDAF NC(=O)c1cc(OCCNC[C@@H](O)Cc2ccccc2)ccc1O 27984540 MKEFZSGZFBKOOC-AWEZNQCLSA-N 330.384 1.063 0 1 EDAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)NCC1CC1 2356592529 BDLRANITPJDKMR-SJORKVTESA-N 329.444 1.334 0 1 EDAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)c1 2356727412 GPPIZUFSSKIWQN-MWDXBVQZSA-N 343.383 1.490 0 1 EDAF CC(C)(C)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 4278007 CSBUSEILJDZVLW-OLZOCXBDSA-N 333.363 1.898 0 1 EDAF biogenic CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccon1 36387784 BPSXARHSNAVCKL-UHFFFAOYSA-N 325.328 1.922 0 3 EDAF O=S(=O)(CC1=NCCS1)C1=NNC[C@@H]1c1ccc(Cl)cc1 72118589 NUDHOCDLBMSSPH-LLVKDONJSA-N 343.861 1.900 0 1 EDAF Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]nnc4c3)c2n1 40828500 JLPAUIGRIPHUJC-UHFFFAOYSA-N 333.315 1.383 0 1 EDAF Cc1nn(C)c2ncc3c(c12)C(=O)N(c1ccc(C(=O)O)cc1)C3=O 45336191 LAKCPPRGOIXDAD-UHFFFAOYSA-N 336.307 1.776 0 1 EDAF CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(CO)c3)cc2)n1 96258176 NIBVVJPNCVELTO-UHFFFAOYSA-N 337.383 1.953 0 1 EDAF COC(=O)C[C@@H]1OC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1 95600084 WMTBRDIEEMVTIQ-CABCVRRESA-N 341.429 1.930 0 3 EDAF CN(C)C(=O)[C@H]1OC2(CCN(C(=O)N(C)C)CC2)c2ccccc21 96058405 OILLXNFPHHNCDR-HNNXBMFYSA-N 331.416 1.819 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccoc1 618014689 DMWUVWCMTGKJCU-RBOXIYTFSA-N 328.372 1.104 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccco1 618013921 DUFJIKFGIRIEIY-DETPVDSQSA-N 328.372 1.104 0 1 EDAF CC(C)(C)COC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473127352 BKIFAXRJXKRQSI-UHFFFAOYSA-N 342.160 1.690 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3c[nH]c(=N)[nH]c-3n2)CCC(=O)CC1 587234506 ODJYPPRXTMDNRO-UHFFFAOYSA-N 346.391 1.580 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586923283 IPIXDHYFKIWITM-AWEZNQCLSA-N 348.388 1.135 0 1 EDAF COC(=O)c1ccnc2[nH]c([C@H](C)NC(=O)CC(F)(F)F)nc12 587094682 SSGKCUVDABWXPG-LURJTMIESA-N 330.266 1.874 0 1 EDAF CCS(=O)(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587043626 RVGKGSBGLYTQHK-LLVKDONJSA-N 325.415 1.261 0 1 EDAF COc1cc(-c2nc3c[nH]c(=N)[nH]c-3n2)nn1-c1ccccc1F 587157173 XDBWWZJYNGAGDG-UHFFFAOYSA-N 325.307 1.717 0 1 EDAF NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1 206126099 CYCPTMIWTDLUAC-UHFFFAOYSA-N 335.410 1.461 0 1 EDAF Cc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131763 BLPCKAYMFVJCLE-ZDUSSCGKSA-N 348.428 1.758 0 3 EDAF NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccccc1 169309405 FMWBOSTUUWCZMD-UHFFFAOYSA-N 332.414 1.326 0 1 EDAF CCOC(=O)CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 169343082 XQMRELPREZFTBY-NVXWUHKLSA-N 326.396 1.974 0 1 EDAF CCN(C)C(=O)CN1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21 201445633 ZLPOGIOXBGPJAD-OAHLLOKOSA-N 329.400 1.506 0 3 EDAF O=c1cc(-c2ccc3nn[nH]c3c2)nc2nc(Cc3ccccn3)[nH]n12 1857577232 OYCRBDOOIQXMFT-UHFFFAOYSA-N 344.338 1.342 0 1 EDAF CCOCCN1C(=O)C[C@H]2C(=C(N)Oc3cc(OCC)ccc32)C1=O 1857760511 KOLJOSABVJQYEB-CYBMUJFWSA-N 346.383 1.527 0 1 EDAF C[C@H]1CCCCN1C(=O)CCS(=O)(=O)c1cccc2nonc12 212820 CZBQLAOONYAMGT-NSHDSACASA-N 337.401 1.788 0 3 EDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1F 4142901 UKTZPUANWLOTRE-CJXOWJITSA-N 328.343 1.961 0 1 EDAF COCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCCC1)S2 6942553 FIVWIXJEAUIOBP-MRXNPFEDSA-N 335.429 1.529 0 1 EDAF CCCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1 20415882 JTNMFMMFPAJVAG-UHFFFAOYSA-N 347.507 1.296 0 3 EDAF O=C1c2cccc(Br)c2C(=O)N1CCCn1cncn1 27892621 AIMHZOFEFPZNCI-UHFFFAOYSA-N 335.161 1.727 0 1 EDAF CC(C)C[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@@H]1C(=O)O)C(=O)O 66079379 GAZQMZXRXOJQHE-YIZRAAEISA-N 335.447 1.640 0 1 EDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2OC)C1 61895398 DEGHSJOQOJQATE-GOSISDBHSA-N 334.416 1.700 0 3 EDAF CCc1nnc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 36383541 KFZJQFDEIOYMBO-DDLVRULKSA-N 346.412 1.235 0 1 EDAF Cc1ncc(Cn2cc(COc3ccc(C(=O)O)cc3)nn2)c(N)n1 73198581 JLOYGJOODVATBE-UHFFFAOYSA-N 340.343 1.284 0 1 EDAF COc1cc(O)c2c(c1OC)O[C@H](c1ccccc1O)[C@H](O)C2=O 14643368 UFHWCYJJVIMVKN-HUUCEWRRSA-N 332.308 1.792 0 1 EDAF biogenic Cc1nc2c(c(N3CCN(Cc4ccco4)CC3)n1)CCNCC2 72478753 RPBVEYONQKMNDG-UHFFFAOYSA-N 327.432 1.388 0 1 EDAF CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H](O)C[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@]213 40937759 GZTSNSCACHZNOF-YFQWHVQYSA-N 348.395 1.354 0 1 EDAF Cc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1C 40413652 UQEPZHPATDPKPO-UHFFFAOYSA-N 344.400 1.577 0 1 EDAF COc1cc(OC)nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1 223526450 PRFYBSDIVBGSFK-LBPRGKRZSA-N 345.355 1.748 0 1 EDAF O=C(NC[C@H]1N=Cc2cncnc21)[C@@H](c1ccccc1)N1CCC1=O 49772000 INHKMZCZPKNXJG-RHSMWYFYSA-N 335.367 1.040 0 1 EDAF Cc1nnsc1C1=NN[C@@H]2C(C(Cl)(Cl)Cl)=NCN12 299867404 XYFPBSZIABWCSA-ZETCQYMHSA-N 325.612 1.522 0 1 EDAF NC(=S)c1ccc(OCCCCn2cnc3c(N)ncnc32)cc1 653720227 BNCUYFNHMYGBFY-UHFFFAOYSA-N 342.428 1.902 0 1 EDAF N=c1[nH]c2nc(-c3cccnc3SCC(=O)O)nc-2c(Cl)[nH]1 586967354 VBLMCHLRZJYXIN-UHFFFAOYSA-N 336.764 1.609 0 1 EDAF Nc1cc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2cn1 587193863 ULHOMMUXPXMDSH-UHFFFAOYSA-N 339.399 2.060 0 1 EDAF Cc1cnc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1 586958558 JNAQXYJELTUNPK-HNNXBMFYSA-N 332.385 1.735 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccnc(N)c3[nH]2)cc1 586941325 RZVMRMCVIVZOMX-CLFYSBASSA-N 343.412 1.939 0 1 EDAF O=C(O)CCNC(=O)C[C@H]1CC(CCCC2CCNCC2)=NO1 13760804 FTHCPLFVMYSFCZ-CQSZACIVSA-N 325.409 1.282 0 1 EDAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccco2)C1 4545977 OTWSWXJZAPERMY-MELADBBJSA-N 338.404 1.176 0 1 EDAF O=C(COc1ccccc1)NC[C@@H]1COCc2nc3cccnc3n21 2356299301 FDRFIWJDJNQSCD-CYBMUJFWSA-N 338.367 1.698 0 1 EDAF Cc1cnc(C(=O)Nc2cccc([C@]3(C)COCC(N)=N3)c2)cn1 113659979 KWLPFPXHUOTAAV-KRWDZBQOSA-N 325.372 1.640 0 1 EDAF NCCC(=O)N1CCc2cc3c(cc2[C@@H]1c1cccc(O)c1)OCO3 95603207 AYCYABKGOUZYOC-IBGZPJMESA-N 340.379 1.944 0 1 EDAF COCCN1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)O)C1 96185170 RQPIRBNLSNXXSO-RDJZCZTQSA-N 338.473 1.993 0 1 EDAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C)O2 95662452 NLYXARKQXXDLBF-SJCJKPOMSA-N 333.432 1.605 0 1 EDAF CC(C)COC(=O)N1CC(=O)N(CCc2ccccc2)C[C@@H](O)C1 299871101 XSUGQPRIZYZXKP-MRXNPFEDSA-N 334.416 1.527 0 1 EDAF C[C@@H]1[C@@H](NC(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)CCC[C@H]1C 299872679 GQQWFRBWSMLWST-IZHYSBJBSA-N 347.459 1.460 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H]4CCOC4)ccc1c23 653729335 QZMFLVUJPKRNIV-NSHDSACASA-N 346.408 1.887 0 1 EDAF COc1ccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2n1 586951699 VNAFOPUPFJLPPJ-UHFFFAOYSA-N 339.402 1.770 0 1 EDAF N[C@H](N=O)c1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587141728 AVPBKASEOSXAGQ-CYBMUJFWSA-N 349.347 1.740 0 1 EDAF O=C(C[C@@H]1CCS(=O)(=O)C1)n1ncc2ccc(Cl)cc2c1=O 587653745 FUODDHPENOFNJJ-VIFPVBQESA-N 340.788 1.515 0 1 EDAF COC(=O)[C@H](C)[C@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963235818 VPMPMUWLJKLWLD-VDYXNGCNSA-N 328.368 1.858 0 1 EDAF C[C@@H]1Oc2ccc(-c3cncnc3)cc2[C@]2(COC(=N)N2)C12COC2 1772646971 VFWRHIJUHBWEBW-BBATYDOGSA-N 338.367 1.691 0 1 EDAF CCc1nc(NN2C(=O)C=C(C)C2=O)ncc1C(=O)c1ccccc1 13818193 IPOTZTDUDZNTAO-UHFFFAOYSA-N 336.351 1.912 0 1 EDAF CO[C@@]12C[C@]3(CC[C@@H]1O)CC(=O)c1c4c3c(c(O)cc4cc[n+]1C)O2 14685314 BUAKFYPDJWNJMI-FASAQXTFSA-O 342.371 1.474 0 1 EDAF Cc1c([C@@H]2OCC[C@H]2NCc2cc(-c3cnn(C)c3)no2)cnn1C 1857590852 SDBIYJYRDPRQPC-WBVHZDCISA-N 342.403 1.737 0 1 EDAF CC(=S)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C=O)C(=O)O1 3994576 SHSXDSHVHZJBKH-YGRLFVJLSA-N 333.413 1.856 0 1 EDAF Cc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103250666 ZNVOTPXAEUABKZ-GFOCRRMGSA-N 341.367 1.018 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@@H]4[C@H](C2)N(C)CC[C@@]341 100788933 MYEYUQQXUIDIPN-WBKADHLLSA-N 329.396 1.152 0 1 EDAF Cc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1Nc2ccccc2C1=O 103164095 VWLWDHASLRECGB-OAHLLOKOSA-N 334.335 1.452 0 1 EDAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@@H](O)[C@H]2O1 2356294305 OLOZNAXNUVPIFU-DTJSUFBGSA-N 340.464 1.109 0 1 EDAF C[C@H]1CN=C(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)N1 29489519 XOUGUXJTVDMPQN-JTQLQIEISA-N 326.377 1.802 0 1 EDAF O=C(c1cccnc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 29058730 CLTIQWYEYXZHRK-UHFFFAOYSA-N 325.715 1.795 0 1 EDAF Cc1sc(C)c2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc12 27617348 WBVOKFXNMTXTRI-UHFFFAOYSA-N 341.356 1.291 0 1 EDAF CC(=O)N1C[C@@H](CN2C(=O)CCC2=O)[C@@H]2C[C@H]1c1ccccc1N2C 198930674 ZVFWVXJUVXJBTO-JQFCIGGWSA-N 341.411 1.564 0 3 EDAF Cn1cccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CCOCC1 96088891 CBLRPJAUJVJAME-ZBFHGGJFSA-N 331.416 1.267 0 1 EDAF O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 140517150 DQCKKXVULJGBQN-LDTOTXGLSA-N 341.407 1.525 0 1 EDAF CN1CCN(c2nc(/C=C/c3c[nH]c4ccccc34)nc(=N)[nH]2)CC1 473153370 BDKRIPLJWHZQFE-VOTSOKGWSA-N 335.415 1.688 0 1 EDAF COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1S(N)(=O)=O 299858917 FDNXIIDDTFQYHM-UHFFFAOYSA-N 346.368 1.471 0 1 EDAF CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1[C@@H](C)C(=O)O 587389458 AXLRHJBFWYGOPO-VOJFVSQTSA-N 344.367 1.890 0 1 EDAF Cc1nn(CCC(=O)O)c(C)c1-c1ccc2c(O)nc(O)nc2n1 587558065 ONWXVZGYQSMOHQ-UHFFFAOYSA-N 329.316 1.391 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3c(N)ncnc3[nH]2)CCC(O)CC1 587237016 KNBVYHXGIJWGBT-UHFFFAOYSA-N 348.407 1.590 0 1 EDAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O 587440572 PBLOHOBURUFJSO-GKGFGZMWSA-N 329.352 1.264 0 1 EDAF Cc1ccnc(N2CCN(C3([C@@H](N)N=O)CCN(C)CC3)CC2)c1 957739227 VJPNCYHXMVBXQA-INIZCTEOSA-N 332.452 1.028 0 1 EDAF O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN1C(=O)[C@@H]1CCCN1 148952066 ZVTMOCBKWBUBEL-NNKBYLESSA-N 345.487 1.814 0 1 EDAF N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(Cl)c3)ncn2)C1 1857546328 VGLJNKJNGOGYKZ-CQSZACIVSA-N 343.774 1.917 0 1 EDAF CSCCC(=N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O 58649407 QMTDZFYJRUOYRB-GCJWPQPGSA-N 347.396 1.831 0 1 EDAF in-vitro CCOP(=O)(Cn1cc(Cn2ccccc2=O)nn1)OCC 103279907 BOEIPRRRDNLJEL-UHFFFAOYSA-N 326.293 1.712 0 1 EDAF C[C@H](CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O)C(=O)O 2356463702 JBQPQUZBAGHRDN-LLVKDONJSA-N 343.335 1.598 0 1 EDAF CC1(C)[C@@H]2C(=COc3ccccc32)[C@]2(O)C(=O)C[C@@]3(O)C[C@@H]1[C@H]2[C@@H]3O 2356675451 WEQHNIVLPMYPPS-RXIRIZFXSA-N 342.391 1.518 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C=N[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 34569724 BVTVRXIRQJBSAD-AKDPKCQSSA-N 326.352 1.270 0 1 EDAF COCCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O 42922735 UZCNADFMAVGLMU-UHFFFAOYSA-N 343.383 1.253 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@]4(O)[C@@H](C2)N(C)CC[C@]314 40723260 JEMZCESXHFWXQC-VOJOYBOYSA-N 329.396 1.294 0 1 EDAF Cc1ccccc1-c1nc(C(=O)NCC(=O)OCCN(C)C)co1 82072290 TZGNJVVIAZMKBX-UHFFFAOYSA-N 331.372 1.485 0 1 EDAF Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)nc1 145085607 LYDBEEVIHIWCIK-UHFFFAOYSA-N 340.387 1.906 0 1 EDAF COc1ccc2c(c1OC)[C@]13CCN(C)[C@@H](C2)[C@]1(O)CC[C@H](O)C3 141526316 LCAHPIFLPICNRW-JECZMYCTSA-N 333.428 1.478 0 1 EDAF in-vitro CC[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCc1ccccc1 238757400 CSCIGYJRIGQQJI-HIFRSBDPSA-N 333.432 1.142 0 1 EDAF C[C@@H]1COc2cc(N3CCSCC3)ccc2S(=O)(=O)N1C 96020527 OXBIOIBMPUPNEA-LLVKDONJSA-N 328.459 1.641 0 3 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)o1 586931516 WEKCWGIWAMPWEQ-CYBMUJFWSA-N 349.372 1.797 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(OC)c(F)cc3[nH]2)CC1 586955397 WZKZVLCRXPBULZ-UHFFFAOYSA-N 342.396 1.354 0 1 EDAF CCOC(=O)[C@@H]1[C@H]2C[C@]3(C[C@H]21)N[C@H](C(=O)O)Cc1ccc(O)c(C)c13 963549097 IWEYFAOGLQZZKH-LBLUWSNCSA-N 345.395 1.714 0 1 EDAF COCCNc1nc2nonc2nc1N1CCC[C@H]1c1nccs1 13596025 MQWICONKKSQACM-VIFPVBQESA-N 347.404 1.869 0 3 EDAF COc1c(C)c(O)c2c(c1O)c(COC(=N)O)c1n2C[C@@H]2[C@H]1[N@@]2C 1857534030 IHOKESIXMFTZAG-BNYJVKCBSA-N 333.344 1.748 0 1 EDAF COc1cc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc(OC)c1 3590583 XAKKOTVGIIAFND-UHFFFAOYSA-N 340.335 1.532 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356286895 AZPOASJDRNAJFN-NXOAAHMSSA-N 328.416 1.001 0 1 EDAF C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1COCC1=O 26147160 FPCFHFCNFSADMA-GXSJLCMTSA-N 332.381 1.104 0 1 EDAF CC(=O)N1CCC(c2nc(-c3c(C)ncc4c3CCNC4)no2)CC1 20208888 GYUDFSSMEWOYFI-UHFFFAOYSA-N 341.415 1.812 0 1 EDAF CN(C)c1ncnc2c1nc(N(C)C)n2Cc1cccc(NC=O)c1 26153215 SIOLCBSXVMEFJP-UHFFFAOYSA-N 339.403 1.575 0 1 EDAF C[C@H]1C[C@@H]1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 27623003 MNNWZVFZEAVZOC-HZMBPMFUSA-N 345.374 1.829 0 1 EDAF COc1c(C)c2c(c(O)c1CC[C@@]1(C)OC(=O)C[C@H]1O)C(=O)OC2 2356563186 SAKXWRKPIOPQKA-PIGZYNQJSA-N 336.340 1.379 0 1 EDAF O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2N1Cc1ccc(F)cc1 2356682136 FXQUIVQYFGPYLQ-LSDHHAIUSA-N 330.363 1.161 0 1 EDAF Nc1nccc(-c2c[nH]c(C(=O)N(CCO)Cc3ccccc3)c2)n1 87613005 ADRGBPYEKBRTBU-UHFFFAOYSA-N 337.383 1.689 0 1 EDAF CCC(CC)O[C@@H]1C=C([P@@](=O)(O)OC)C[C@H](N)[C@H]1NC(C)=O 139411617 PYXVXICPPTUQQZ-BFHYXJOUSA-N 334.353 1.512 0 1 EDAF CCc1nc(C(=O)N(C)CC(=O)OCCCCN(C)C)cs1 82088119 XJKSBAMOGCBIMJ-UHFFFAOYSA-N 327.450 1.663 0 1 EDAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1C1CC1 199231640 FHTCZLUCKHQCME-QGZVFWFLSA-N 348.424 1.893 0 3 EDAF Cc1cc(O)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1 96940232 NYRNFJQJOXIJHL-UHFFFAOYSA-N 339.398 1.113 0 1 EDAF in-vitro C[C@@]1(C(=O)O)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1 238762352 QDTFOSXXRBXCIW-CIGFRGBJSA-N 348.395 1.864 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C(F)=COC2=O 299811594 IMOBDMOEKOBTBM-NHYWBVRUSA-N 338.287 1.076 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@H]1[C@H](C(=O)O)[C@@H]3C(=O)O)O2 587405279 VHSDJYFJYRRWFD-AIZSPVJFSA-N 345.351 1.723 0 1 EDAF N=c1[nH]cc2nc(-c3cncc(I)c3)nc-2[nH]1 587184968 OFLCXNCYIJMMQF-UHFFFAOYSA-N 338.112 1.384 0 1 EDAF CC(C)(C)OC(=O)N1CC2(Cc3cc4c(O)nc(O)nc4nc32)C1 587557277 HWEKZQZVZMAQLJ-UHFFFAOYSA-N 330.344 1.481 0 1 EDAF O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C(=O)Cn2cnnn2)C1 12030401 JIAQYCNBWGMFDE-QGZVFWFLSA-N 349.394 1.948 0 1 EDAF CC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cnc3n2)C1 168862658 OFRVAFOVYLWNEK-LBPRGKRZSA-N 337.387 1.838 0 1 EDAF N=c1cc([C@H]2CCCN(C(=O)c3cc(C(F)(F)F)no3)C2)[nH][nH]1 1857593896 IDDKJVQQRXHITM-ZETCQYMHSA-N 329.282 1.849 0 1 EDAF O[C@@H]1[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 15206050 PHAPESVEHHOBEI-VUVWGQCBSA-N 340.416 1.611 0 1 EDAF CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 35012405 PYYHHGCMPCSNFK-UHFFFAOYSA-N 347.346 1.283 0 1 EDAF COc1cccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3c2)c1 32286653 NCFUSMOQOSUOMV-UHFFFAOYSA-N 330.369 1.636 0 1 EDAF Cn1cc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc2n1 1654561 JAKDQERQITUHOY-UHFFFAOYSA-N 345.160 1.529 0 1 EDAF CCOC(=O)C[C@@H]1NN=C2N(CCN2c2ccc(Cl)cc2)C1=O 28869697 VZKKHBYPNDGPAO-LBPRGKRZSA-N 336.779 1.185 0 1 EDAF CO[C@H]1O[C@@H](OC)[C@H](O)[C@@]1(O)CCC=C(C)CCC=C(C)C(=O)O 2356862316 UZEPTXOLRZFMEM-ORQFMDKSSA-N 344.404 1.591 0 1 EDAF COc1cc2c(c(OC)c1O)CN1C[C@H](O)[C@]23CC[C@@H](OC)C[C@H]13 85829809 RRUFHULZICOXGJ-OEAXYECKSA-N 335.400 1.405 0 1 EDAF NC(=O)Nc1sc(-c2ccccc2O[C@@H]2CCNC2)cc1C(N)=O 96932956 PIXFUHWDLQWBQS-SECBINFHSA-N 346.412 1.745 0 1 EDAF CC1(C)OC(=O)C(c2nc3c(F)cnc(Br)c3[nH]2)=C1N 587255774 WHGMPADQXYFOSZ-UHFFFAOYSA-N 341.140 1.865 0 1 EDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c[nH]c(=N)[nH]c-2n1 587194238 OUXRMSMPHRVTMU-SECBINFHSA-N 335.412 1.235 0 1 EDAF COc1nccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12 586959135 ORFHXWYGOTVQPH-HNNXBMFYSA-N 348.384 1.435 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2c(N)ncnc2[nH]1)C(C)C 586933688 WIHKVZSVZPPIIT-SECBINFHSA-N 326.426 1.352 0 1 EDAF CCOC(=O)CC[C@]1([C@@H](C)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443056 SXDGPMILIIFJIH-AJAPIDPKSA-N 334.368 1.906 0 1 EDAF CCOC(=O)[C@H](c1cccnc1)c1ccc2c(O)nc(O)nc2n1 587556245 UWNQTXYTMNGQOA-GFCCVEGCSA-N 326.312 1.526 0 1 EDAF NC(=O)c1ccccc1OCCCc1ccc2c(O)nc(O)nc2n1 587552608 AFEZSEIIFVQNBL-UHFFFAOYSA-N 340.339 1.547 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586887621 IPHMWSUKMPSMGQ-SFYZADRCSA-N 335.541 1.458 0 1 EDAF NC[C@H]1OB(O)c2c(OCc3ccccc3)ccc(Br)c21 1772618650 QIAQJVHXBKEMNL-CYBMUJFWSA-N 348.005 1.746 0 1 EDAF CC(C)(C)NC(=O)/C=C/c1nc2ccccc2n(CC(=O)O)c1=O 169342605 ANQGNANJGKYKNV-CMDGGOBGSA-N 329.356 1.409 0 1 EDAF CC(C)(C)n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O 1857566432 RSNULWNJHXCIMG-UHFFFAOYSA-N 327.287 1.547 0 1 EDAF C[C@@H]1CCN(C(=O)[C@@H]2CCOC2)C[C@H]1N(C)c1ncnc2[nH]ccc12 34334519 IGNOXKOLEZVMMV-UMVBOHGHSA-N 343.431 1.668 0 1 EDAF CCNC(=O)NC[C@@H]1COCc2nc3cc(NC(C)=O)ccc3n21 2356301716 CQDUUUDBVIRTIW-GFCCVEGCSA-N 331.376 1.385 0 1 EDAF CN1C=c2c3c(ccc2=C2C=Cc4cc5c(cc4[C@@H]21)OCO5)OCO3 2356330347 IXWFLTGIVKLPDY-LJQANCHMSA-N 333.343 1.746 0 1 EDAF COc1ccc(OC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4954298 QJQUZGMFGHOPSH-OGRXGRENSA-N 341.363 1.798 0 1 EDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(C(c2ccccc2)c2ccccc2)C1 53243185 CNQSSZKESUOZMZ-DNVCBOLYSA-N 340.379 1.717 0 1 EDAF COc1ccc2c(c1OC)[C@]13CCN(C)[C@@H](C2)[C@]1(O)CCC(=O)C3 100703745 VCBKOGTZQNFBOT-KFKAGJAMSA-N 331.412 1.686 0 1 EDAF Cn1nc(N)c2ccc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cc21 103252536 AVVDMKDBZHTWBS-UHFFFAOYSA-N 327.392 1.455 0 1 EDAF CC(C)(CN[C@H]1CCCN(Cc2ccccn2)C1)CN1CCOCC1 23374906 UFSLOEGXVQNYSM-IBGZPJMESA-N 346.519 1.994 0 1 EDAF CC(=O)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 2356815560 CTBOISXDFRSDRY-QHSBEEBCSA-N 346.412 1.288 0 1 EDAF CCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CCC1 73294267 JSZXDTQQBJYYOR-UHFFFAOYSA-N 328.409 1.849 0 1 EDAF Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCC(C)C 82203083 DSHUGVSXGATMKH-UHFFFAOYSA-N 327.436 1.970 0 1 EDAF CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)nccc32)[C@@H](O)[C@H]1O 253693560 XDBKDRRIZBSEDB-NHULGOKLSA-N 338.433 1.022 0 3 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2nc(Br)c[nH]c-2n1 587250216 QIZKSEGWQKFCFG-UHFFFAOYSA-N 348.160 1.938 0 1 EDAF CN(C)c1ccc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)nc1 587194949 PLTBKIISELZMPG-UHFFFAOYSA-N 345.428 1.941 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(F)c(Br)c2[nH]1 586923318 QTMSCMPMPIBRED-YFKPBYRVSA-N 338.073 1.642 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 586930680 VMPRXQUSTYJJCG-UHFFFAOYSA-N 334.254 1.762 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(F)c(Br)c2[nH]1 586941580 BTFJXOOXMUYBFM-UHFFFAOYSA-N 337.174 1.018 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3ccnc(OC)c3[nH]2)cc1 586920046 DZESVHHQYGZMCE-UHFFFAOYSA-N 333.369 1.949 0 1 EDAF Cc1cc(C)c(C(=O)N2CCC[C@@H](CNS(=O)(=O)N(C)C)C2)o1 12431576 KSYMBHRZMAYREH-ZDUSSCGKSA-N 343.449 1.145 0 3 EDAF CCCOC(=O)[C@@H]1NC(=O)N2[C@@H](C(=O)OCCC)C(C)(C)S[C@H]12 12478745 HOROARFPHFSYJN-OUAUKWLOSA-N 344.433 1.507 0 3 EDAF COCCn1c(=O)cnc2cnc(Oc3ccc(OC)cc3)nc21 4238665 SGAWQTLDXVCZCP-UHFFFAOYSA-N 328.328 1.634 0 1 EDAF Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN(C)C)c3c2c1 4961713 MIFJOYCSXGSXDK-UHFFFAOYSA-N 328.372 1.129 0 3 EDAF OC[C@@H]1[C@H](O)C[C@H](NC2CCCC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356470812 KVVODTDSDBMMPK-VSZNYVQBSA-N 331.460 1.787 0 1 EDAF CN1C(=O)c2cccc(CNc3cccc(S(N)(=O)=O)c3)c2C1=O 72111465 DBTIHIWSZZEIFP-UHFFFAOYSA-N 345.380 1.172 0 1 EDAF CC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 33932258 UWRTXWUTHVBBAA-XSLAGTTESA-N 332.352 1.633 0 1 EDAF O=c1cc(N2CCOCC2)nc2n(Cc3ccccc3F)ccn12 73311478 SUDUTFLXOYBDFR-UHFFFAOYSA-N 328.347 1.520 0 1 EDAF O=C1N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N2CCC[C@H]12 49386872 QLJFYTMVYIVQDQ-GHMZBOCLSA-N 329.183 1.731 0 1 EDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCCc3ccccn3)n2)C1 82203500 NHOKXGYYPHUDBV-MRXNPFEDSA-N 340.431 1.549 0 1 EDAF CC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(F)cc2)COC1=O 95665483 NVJHSDSXMVEEAW-VNHAASDWSA-N 348.374 1.771 0 1 EDAF CN1C[C@@H]2CCN(C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)[C@H]2C1 261084849 CHZLSTXMQWLTDD-PKWAYOAASA-N 341.377 1.526 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc(F)cc(Br)c3[nH]2)[C@H]1C(=O)O 587971071 SBYKATVXGCHXTM-WHUPJOBBSA-N 343.108 1.963 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3ccc(F)c(Br)c3[nH]2)[C@H]1C(=O)O 587970535 JSHBYRSPOJTBPK-POBXSPIYSA-N 343.108 1.963 0 1 EDAF COc1cccc([C@]2(C(O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587444905 XAJLYWPKMPAOPA-KUHUBIRLSA-N 342.347 1.657 0 1 EDAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1cn(C)nc1C 587639031 YTSXPNDFHCDSBZ-UHFFFAOYSA-N 341.323 1.926 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586887664 ITXOTIMYOKAPGD-SFYZADRCSA-N 340.641 1.594 0 1 EDAF Cc1cc(=O)n2nc(N[C@H](CC(N)=O)c3cccc(Cl)c3)[nH]c2n1 1772647185 OKCTTYOOYLCEPF-LLVKDONJSA-N 346.778 1.408 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)O1 1772597453 MQJCRRHQTMILAS-HNNXBMFYSA-N 334.401 1.505 0 1 EDAF CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19526792 GBRAYANSGPYTCE-LWGWVAHUSA-N 348.374 1.413 0 1 EDAF CO[C@@H]1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)C1 1857604205 SUEXYYFYVQOBLN-LLVKDONJSA-N 343.387 1.026 0 1 EDAF O=C1c2cccc3c(S(=O)(=O)N4CCCC4)ccc(c23)N1CCO 1857746029 UQESOXMYJGOVPW-UHFFFAOYSA-N 346.408 1.577 0 1 EDAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356288751 KAXPTKQWNVHHAG-HZMVEIRTSA-N 333.476 1.890 0 1 EDAF NCc1cc(=O)n(C2CC2)c2cc(N3C[C@@H]4C[C@@]4(N)C3)c(F)cc12 1911584190 ZEJHDRVJIMCBPG-BBATYDOGSA-N 328.391 1.472 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[C@@H]2C1 100067517 HJKICPDOSDEUDV-SEHFNWPESA-N 346.386 1.782 0 1 EDAF CNC(=O)N1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26734429 VPLWPQIPNQVBPW-GOSISDBHSA-N 335.367 1.682 0 1 EDAF CNC(=O)[C@@H](CO)NCc1ccc(OCc2ccccc2F)cc1 27653519 ALWXTQNAGVDEMX-QGZVFWFLSA-N 332.375 1.601 0 1 EDAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)[C@@H]1CC 61958796 CGODRXIAMRMNDK-CYBMUJFWSA-N 328.390 1.497 0 3 EDAF N[C@@H]1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 26154732 RDPARCVSZFSRSF-SECBINFHSA-N 331.347 1.711 0 1 EDAF Cc1c(N2CC[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 27553588 RQNNAYFGUHYVKD-NSHDSACASA-N 327.384 1.880 0 1 EDAF COc1cc2c(cc1O)=C[C]1c3cc(OC)c(OC)cc3CCN1C=2 2356821071 XWEZLLQYKHDPDJ-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCC(=O)O)C(=O)O 66251807 FRTADTRUNVIAPY-KBPBESRZSA-N 346.383 1.310 0 1 EDAF CS[C@]1(C(C)C)NC(=O)[C@@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430488 FGODJNBVEIONFS-IRXDYDNUSA-N 347.440 1.360 0 1 EDAF biogenic C[C@@H](Cn1nc(N2CCNCC2)ccc1=O)Oc1ccccc1Cl 45284262 VGKMQFZWILHUCE-ZDUSSCGKSA-N 348.834 1.774 0 1 EDAF CC(=O)O[C@@H](C)[C@H](C[C@H](O)/C=C\[C@H]1CC=CC(=O)O1)OC(C)=O 140771816 JYGJXPNZBNLLFY-TXNULSDRSA-N 326.345 1.049 0 1 EDAF CON(C)C(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 253792015 UMEHQMDLQMRWSG-KLHDSHLOSA-N 332.400 1.715 0 1 EDAF CN1CCN(c2ccc(-c3noc([C@@H]4CCN4C(=N)N)n3)cc2)CC1 473148677 GWCLUVYRQGQLTO-AWEZNQCLSA-N 341.419 1.129 0 1 EDAF CC1=C(c2ccc3nc(-c4nn(C)c(O)c4F)[nH]c3c2)NNC(=O)C1 587155001 IDFUXZNTLRSVAF-UHFFFAOYSA-N 342.334 1.564 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccnc2)([C@@H]2CCNC2)N1 962923681 RSPPHUMGDBBPCL-ALKREAHSSA-N 341.386 1.673 0 1 EDAF COCC[N+]1=C(C)N(Cc2cnccn2)[C@@H]2Cc3ccccc3C[C@@H]21 1772572081 OCJQZUANRBPNEX-VQTJNVASSA-N 337.447 1.906 0 1 EDAF CC(=O)N[C@H]1C(=O)Nc2ccccc2S(=O)(=O)[C@H]1c1ccccc1 85034 XTDCCIMOTNQXOI-CVEARBPZSA-N 344.392 1.658 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](OC(C)=O)[C@@H](O)C[C@@]1(C)OC2=O 2356616902 KDFOBGDNUMYZQG-GRDNDAEWSA-N 334.324 1.410 0 1 EDAF O=C(O)C[C@H]1CCN(C(=O)C2CC2)C[C@@H]1Cc1nc2cnccc2[nH]1 2356652783 PWVOASIWVHOCIR-OLZOCXBDSA-N 342.399 1.850 0 1 EDAF CC(=O)N1C2(C=C[C@@]1(C)C(=O)NCCN1CCOCC1)CCCCC2 33913745 FHAHRMDQQVBBJV-SFHVURJKSA-N 349.475 1.315 0 1 EDAF Nc1sc(Cc2ccccc2)cc1C(=O)NCCN1CCOCC1 199708759 GBPLQPQVUFHEFN-UHFFFAOYSA-N 345.468 1.983 0 3 EDAF Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(Cl)cc2)n(C)c1=O 82148862 AIUJYAIJLGNNFT-UHFFFAOYSA-N 346.774 1.331 0 1 EDAF COCCN1C(=O)c2ccccc2[C@H]1c1nnnn1Cc1ccccc1 199225107 PZTXPLMATNKMLX-KRWDZBQOSA-N 349.394 1.913 0 3 EDAF CC(=O)Nc1nc(C)c(-c2csc(NCCC(N)=O)n2)s1 146145262 ZCEPMESUGXNDTH-UHFFFAOYSA-N 325.419 1.821 0 1 EDAF CCOC(=O)c1nn2c(=O)[nH]c3ccccc3c2c1C(=O)OCC 95596926 DVCOPUIEVYAVLI-UHFFFAOYSA-N 329.312 1.529 0 1 EDAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299886314 WZQHMUCVIYVOPX-MDZRGWNJSA-N 345.443 1.913 0 1 EDAF CCC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1 653829481 KFNJAECVNSAKPT-UHFFFAOYSA-N 327.432 1.664 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ncc[nH]c-3n2)cc1 586940781 FWKMJBWYWQISPF-RMKNXTFCSA-N 329.385 1.703 0 1 EDAF COc1cc2c(cc1OC)[C@H]1CO[C@@H](C(=O)N3CCCC3)CN1CC2 169346451 NFRIGLWFBLCEFL-CRAIPNDOSA-N 346.427 1.624 0 1 EDAF N=C(N)NC(=O)c1nc(-c2cc3cc(Cl)ccc3o2)c(N)nc1N 1857601161 XXUHULBINIOYER-UHFFFAOYSA-N 345.750 1.331 0 1 EDAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1 2356435124 RVXNORLERZFOTB-BQKWTINTSA-N 348.439 1.881 0 1 EDAF COC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@@H]1O 2356296024 ZSYCJFZCIJNTNO-SCUASFONSA-N 335.322 1.432 0 1 EDAF CCOC(=O)[C@@](Cc1ccco1)(NC(C)=O)C(=O)Nc1ccccc1 103277030 AMTUUSCEKIWZSL-SFHVURJKSA-N 344.367 1.899 0 1 EDAF C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27736190 OWDODYNOSWQAGH-SGTLLEGYSA-N 344.411 1.841 0 1 EDAF C[C@@]12C[C@@]34C[C@@H](O)[C@H]5C(CO)(CO)C[C@@H](O)C[C@]5(C)[C@@H]3C[C@@H]1[C@H]2C4 100150531 YPPPTXCDCPVIBS-QUQGRMMRSA-N 336.472 1.552 0 1 EDAF CN1CCc2c(c(O)c3n2CCN(Cc2ccc(F)cc2)C3=O)C1=O 28826624 OQQOJRQJUVBLMY-UHFFFAOYSA-N 343.358 1.617 0 1 EDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]4(CCN3[C@@H]1O)[C@H](O)C2 2356469192 DDRPBINPMJTOIF-ODYCQQEDSA-N 328.456 1.946 0 1 EDAF Nc1c(Cl)cc(C(=O)N[C@@H]2CN3CCC2CC3)c2nsnc12 27525573 DNQOMGGYJRBLOX-SNVBAGLBSA-N 337.836 1.751 0 1 EDAF CN1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1 20441667 ZVYXEYXGYWDUEV-IAGOWNOFSA-N 337.489 1.524 0 3 EDAF CCOC(=O)c1c(N2CCOCC2)c2ccc(C)nc2n(CC)c1=O 26377806 UYHQUGRMQXFQBZ-UHFFFAOYSA-N 345.399 1.738 0 1 EDAF CC(=O)n1c(C)c(C(=O)c2ccc(N(C)C)cc2)n(C(C)=O)c1=O 29307674 GSPSPLIUHAEUBR-UHFFFAOYSA-N 329.356 1.575 0 1 EDAF CCOC(=O)c1ncn2c1Cn1cnnc1-c1cc(OC)ccc1-2 33993381 IHAAIBPWHHEARW-UHFFFAOYSA-N 325.328 1.678 0 1 EDAF O=C(NCC1CCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 71341154 LADYGXSOCWIHHL-UHFFFAOYSA-N 348.790 1.494 0 1 EDAF Cc1cccc(NC(=O)[C@H]2C(=O)c3ccccc3N(C)S2(=O)=O)c1 211167855 QDKDLQVQQJMACN-MRXNPFEDSA-N 344.392 1.965 0 1 EDAF CC(=O)Nc1nc2ccc(-c3cccc(NS(C)(=O)=O)c3)cn2n1 84711834 XIROYTWPIXJVRC-UHFFFAOYSA-N 345.384 1.726 0 1 EDAF CCCCNC[C@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2 96908399 FRRKSRCFMHZKTA-JSGCOSHPSA-N 337.416 1.926 0 1 EDAF CC(C)(CO)NC(=O)c1c[nH]c2ncc(Nc3cccnc3)nc12 145188973 STUYEBWPURSWQG-UHFFFAOYSA-N 326.360 1.597 0 1 EDAF CC1(C)OC(=O)C=C(C[C@@H]2NS(=O)(=O)O[C@@H]3CCCC[C@H]23)O1 254015032 BVEBOBWBTBRQSZ-GRYCIOLGSA-N 331.390 1.362 0 3 EDAF CCOC(=O)N1C[C@H]2[C@H](NCCNC(=O)c3ccccc3C)[C@H]2C1 261104699 HFUNJMJEHRPMGP-ZSHCYNCHSA-N 331.416 1.401 0 1 EDAF CCOC(=O)c1cnn2c1[nH][n+](=O)c1cc(C(F)(F)F)ccc12 377825230 JUKOYPFKAZQKQZ-UHFFFAOYSA-O 327.242 1.926 0 1 EDAF CC[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)CCC1=O 473128639 DKEQYEFJDQJXPI-OAHLLOKOSA-N 329.400 1.263 0 1 EDAF COC(=O)CCCCCNC(=O)C(=O)c1ccccc1NC(C)=O 473122512 SSLNBRSFQNOSBG-UHFFFAOYSA-N 334.372 1.677 0 1 EDAF Nc1nc(O)c2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2n1 587165381 TWBUSKMXECOQSZ-UHFFFAOYSA-N 325.307 1.692 0 1 EDAF COc1ccc(CNC(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587555127 OCASULSCVMTNQW-UHFFFAOYSA-N 340.339 1.304 0 1 EDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CC(N)=O 587867364 CAQVGWPTFBHTIZ-UHFFFAOYSA-N 328.250 1.488 0 1 EDAF CN(C)c1ccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587369827 PLRCCVXAYXWODD-UHFFFAOYSA-N 339.355 1.683 0 1 EDAF COc1cc2c(cc1OC)[C@@]1(NCCc3c(C)ccnc31)C(=O)N2 963071905 MABGAJYJRJLXAZ-SFHVURJKSA-N 325.368 1.749 0 1 EDAF CC(C)NC(=O)OCc1nnn2c1[C@@H](OC(=O)NC(C)C)CC2 5732659 TVQBSBYQRKAQRR-NSHDSACASA-N 325.369 1.492 0 1 EDAF O=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1CCC(=O)N(C2CC2)C1 11840512 LUJQTUCOKWKCPO-OAHLLOKOSA-N 338.411 1.890 0 3 EDAF COC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@H]2c3ccccc3OC(=O)[C@H]12 13615715 PRQQFNDOCVAYKE-QXEWZRGKSA-N 349.389 1.751 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356418331 GGYMGUAMSXCZMJ-JBXGNFEISA-N 348.436 1.426 0 1 EDAF COc1ccccc1Nc1nc(NCC(N)=O)nc(N2CCCC2)n1 28824329 UYLFXCVESLPVDQ-UHFFFAOYSA-N 343.391 1.121 0 1 EDAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCc1cccc(OC)c1 117778218 XLTGSTYXFGWSIT-OAHLLOKOSA-N 334.416 1.727 0 1 EDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1ccc(N(C)C)cc1 71341382 IGIUNEWJHAMHGJ-CRAIPNDOSA-N 331.368 1.857 0 1 EDAF COc1cc2c(cc1O)C[C@H]1[C@@H]3C[C@H](O)[C@@H](OC)C[C@@]23CCN1C 14618465 CARXYYOGTFJDBP-NCTLDZBQSA-N 333.428 1.685 0 1 EDAF biogenic CC[C@H](C)c1nc(OC)c(C(=O)c2ccc(O)cc2)n(OC)c1=O 14696021 OWRMWSSPJZYACF-JTQLQIEISA-N 332.356 1.760 0 1 EDAF biogenic CCC[C@@H]1O[C@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@]12O 14853263 LYPPSIGDDZKHMA-JTEAFLQGSA-N 348.351 1.551 0 1 EDAF biogenic COc1ccc2c(c1)[C@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2 141971714 NOAAWYGBKXCBQZ-ARHKQHADSA-N 343.427 1.809 0 1 EDAF C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 251604975 BVTGEMDEGYHAAO-WQKXAZGZSA-N 330.428 1.879 0 3 EDAF CC(=O)N1CCC[C@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1 587655174 VCEVICLSKFFJPV-LBPRGKRZSA-N 333.775 1.949 0 1 EDAF CCOC(=O)c1cc(Br)c2[nH]c(COCCN)nc2c1 587245165 OWDDWTXTODPOFS-UHFFFAOYSA-N 342.193 1.977 0 1 EDAF Nc1nc(O)c2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2n1 587081262 YPORZFKGDMPZCH-VIFPVBQESA-N 343.778 2.018 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1C(=O)OC(C)(C)OC1=O)O2 587415070 YJURBWKXDWGOEC-KRWDZBQOSA-N 333.340 1.753 0 1 EDAF CCSCCCNC[C@H](O)COc1ccc(CC(N)=O)cc1 169346441 CSZWFOVVOFXKTD-AWEZNQCLSA-N 326.462 1.187 0 1 EDAF N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cncc(/C=C/c2ccncc2)c1 14957694 ASDUZXCXIKUIME-IMLGJKEDSA-N 334.383 1.879 0 1 EDAF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@H]1c1ccc(Br)cc1 169353607 IROPGFSQIKLLJG-ZJUUUORDSA-N 340.177 1.114 0 1 EDAF O=C(OCc1cn(Cc2cccc(F)c2F)nn1)N1CCOCC1 203463109 KGXXIGPMVIVQGV-UHFFFAOYSA-N 338.314 1.573 0 3 EDAF CC(=O)OCC(=C[C@@H]1[C@H](C(C)C)CC[C@]2(O)COC(=O)[C@@H]12)C(=O)O 2356325682 QSGAITMJUHFIII-CFAJVAMVSA-N 340.372 1.147 0 1 EDAF C[C@H]1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C[C@H](C)O1 4033628 JYJIRPZPQKWYKD-RYUDHWBXSA-N 333.363 1.338 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@@H]1O)c1ccccc1 2356287436 IXEQJQDSOYOIGU-PMPSAXMXSA-N 332.425 1.396 0 1 EDAF CN1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@H]1COCCN12 2356289053 OURCUAXJIUKIOX-HNNXBMFYSA-N 335.835 1.181 0 1 EDAF Cc1ccc(-n2nc(C(=O)N3CCCC[C@H]3C)c(=O)n(C)c2=O)cc1 8610880 QNVNIXMOZASFRI-CYBMUJFWSA-N 342.399 1.254 0 1 EDAF CCN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1 20234217 KPDYIDKQARTZQA-UHFFFAOYSA-N 345.468 1.795 0 3 EDAF CNC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1 26567854 HAQWBSZODRWECB-QGZVFWFLSA-N 332.375 1.601 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1O 2356543191 ICHNWKCNPXYDRV-IPVBOJNNSA-N 334.409 1.036 0 1 EDAF CC=C1CN2CC[C@]3(O)c4ccccc4N4[C@@H](C(=O)OC)[C@H]1C[C@H]2[C@@H]43 2356656504 IRQPOCSSDBXPGE-YJTOSLPHSA-N 340.423 1.659 0 1 EDAF Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCCO 64447274 VQXIMZFSMHXQNT-UHFFFAOYSA-N 333.775 1.825 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](OC2=O)[C@@H](O)C=C2CCN(C)[C@H]21 14454824 UZEYEGOQLLCBFN-KKBVYLPWSA-N 331.368 1.331 0 1 EDAF biogenic O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2[C@H]1CO 49069823 XJXQJWGKRLKOFX-CYBMUJFWSA-N 327.793 1.344 0 1 EDAF CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12 45290531 FTSQTLCAVRPYJK-UHFFFAOYSA-N 334.445 1.891 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl 95920929 ZQEDEEFNLDNUEW-UHFFFAOYSA-N 343.817 1.752 0 1 EDAF in-vitro CC(=O)N1[C@@H](Cn2cncn2)C[C@H]2CN(Cc3ccncc3)CC[C@H]21 299842809 ZWMPCGRYCCRJAS-RCCFBDPRSA-N 340.431 1.185 0 1 EDAF N=C(N)NC(=O)N1CCc2cccc(-c3ncc(F)cc3F)c2C1 473170728 MHHZYOAQRLXCDU-UHFFFAOYSA-N 331.326 1.988 0 1 EDAF CC[C@@H](C(=O)N1CCN(c2cccc(C)c2)CC1)N1C(=O)CCC1=O 473130083 JHDVMLNRRTZGMT-INIZCTEOSA-N 343.427 1.571 0 1 EDAF COC(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2n1 587960536 DMBLCXUNLFWONT-UHFFFAOYSA-N 325.324 1.962 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1NC(=O)C=C(C(F)(F)F)N1)O2 587380864 BVOPYHHJGZZLEY-IINYFYTJSA-N 341.289 1.403 0 1 EDAF CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1n[nH]c(=O)c2c1CCCC2 167326546 NSWHRZNKVXVUPP-GFCCVEGCSA-N 348.447 1.400 0 1 EDAF O=C(OCc1cn(Cc2cc(F)ccc2F)nn1)N1CCOCC1 203463121 DQOJLEVKCWRRDC-UHFFFAOYSA-N 338.314 1.573 0 3 EDAF CC(C)n1cc(-n2cc3[nH]c(N4CCOCC4)ncc-3c2=O)cn1 1857584915 QKTBSELEJOSJAW-UHFFFAOYSA-N 328.376 1.279 0 1 EDAF O=C(NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1)C1CCOCC1 2356320012 ZRLDTYIXYMMNJP-IRXDYDNUSA-N 349.427 1.110 0 1 EDAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)N[C@H]2CCCC[C@@H]2O)cc1 2465511 WZQHMUCVIYVOPX-TXPKVOOTSA-N 345.443 1.913 0 1 EDAF CC1=C(C(=O)NC2CC2)NC(=O)[C@@H]1Cc1ccc(C(F)(F)F)nc1 1911582094 DGMBEEKYHNPMIG-LLVKDONJSA-N 339.317 1.942 0 1 EDAF COc1cc2sc(-c3c(N4CCNCC4)n[nH]c3N)nc2cc1F 114398989 DZSCNAWRDWGVKH-UHFFFAOYSA-N 348.407 1.826 0 1 EDAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1C=CC1=C[C@H]3C[C@@]12CC[C@@]3(O)CO 2356512787 DXRPLPCZCCHWTR-SLLBGGHUSA-N 334.456 1.782 0 1 EDAF CC1(C)[C@H](n2cnc3ccccc3c2=O)[C@@H](O)C[C@H]2[C@@H](O)CCCN21 26570038 CTAIXJFLHBHSCR-LUKYLMHMSA-N 343.427 1.306 0 1 EDAF O=C(O)CCCCCCCNC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 71332422 MSCQRXKGMFWWIL-UVLXDEKHSA-N 327.377 1.406 0 1 EDAF Cc1noc(-c2ccc(N3C[C@@H](Cn4ccnn4)OC3=O)cc2)n1 219762264 KYWBXGRAYGAHBC-CYBMUJFWSA-N 326.316 1.662 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](OC)C[C@@H]1N2C 40712502 VNEKUWYFDGAWFS-UVPYHEFZSA-N 333.384 1.493 0 1 EDAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(C(C)C)c2=O)N1 82206812 HXNKTJBHSVDIGY-NSHDSACASA-N 346.387 1.886 0 1 EDAF CN(C)C(=O)c1cccc(Nc2c(NC3CCCC3)c(=O)c2=O)c1O 135688461 CMUGDJJPPWNHLN-UHFFFAOYSA-N 343.383 1.788 0 1 EDAF NC(=O)[C@H](CC1CC1)NC(=O)c1cc(OCC2CC2)c(Cl)cn1 149223157 QSBPVKJVOUTDFE-LBPRGKRZSA-N 337.807 1.908 0 1 EDAF COc1cc2c(cc1OC[C@H](O)CNC(C)(C)C)C(=O)[C@H](C)OC2 96908376 XLFKAZOWPHHKPJ-WCQYABFASA-N 337.416 1.924 0 1 EDAF O=C(O)C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907504 HAYIOODQFQVPHT-XWIASGKRSA-N 342.298 1.246 0 1 EDAF O=C(O)c1cccc(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)c1 473134881 JGAFKMRSCIFLKY-UHFFFAOYSA-N 338.367 1.915 0 1 EDAF Nc1nccnc1C(=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 653918483 SRZPMCPSSXRMSW-AWEZNQCLSA-N 349.803 1.631 0 1 EDAF NS(=O)(=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587039336 CYSUZCBVIBZMIB-UHFFFAOYSA-N 333.398 1.510 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN=CNC2=O)N1 587794349 MMNJIIMWKUNUNT-WPPNPWJKSA-N 326.169 1.476 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252781 MFSOMFKTKBOOOW-UHFFFAOYSA-N 346.416 1.633 0 1 EDAF O=C(Cc1ccccc1)NCCc1nc2c(O)nc(S)nc2[nH]1 587228083 FIJWOUZANDBADC-UHFFFAOYSA-N 329.385 1.249 0 1 EDAF O=C1C[C@@]2(CCCN1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973292 JVALCDQVMQENSV-ZUZCIYMTSA-N 344.745 1.713 0 1 EDAF CCOC(=O)c1cc([C@@]2(C)NCCc3c2c(C(C)C)nn3C)n[nH]1 962919112 OUDBGZWKFIQIQB-QGZVFWFLSA-N 331.420 1.853 0 1 EDAF O=S(=O)(c1ccc(Br)cc1)[N@]1[C@@H]2COCOC[C@@H]21 1857536696 OXNIGGOSWLLDQN-PTEHBNRSSA-N 334.191 1.195 0 1 EDAF COc1ccn2c(c1)nc1c2c(=O)n(C)c(=O)n1Cc1ccccc1 1772609995 AUQAKFULDVAPGV-UHFFFAOYSA-N 336.351 1.405 0 1 EDAF Cc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517101 POXAKRISOWOOGE-AREYPJKDSA-N 329.352 1.674 0 1 EDAF CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C)[C@@H]1CCCO 13634968 HHKGGEHCONDXJB-KEYYUXOJSA-N 326.437 1.062 0 3 EDAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](C[S@@](=O)CC(N)=O)C1 169360437 KWTQOCIUBIQPRT-BRZCCTTDSA-N 328.865 1.609 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nnn[nH]4)cc3)CC[C@H]2CN1 3823182 SXLQOFYKBAOYAZ-XQLPTFJDSA-N 327.388 1.813 0 1 EDAF investigational CC[C@@H](C)[C@H](N)C(=O)OC[C@H]1COC(c2ccc(O)c(OC)c2)=N1 28019306 ZUSYNLVQDYLJOD-HCKVZZMMSA-N 336.388 1.463 0 1 EDAF NS(=O)(=O)c1ccccc1C=Cc1ccccc1S(N)(=O)=O 2356770259 DYIVXJTVYOACKX-UHFFFAOYSA-N 338.410 1.152 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CC[C@H](F)C4)nn3C)nc12 210580342 AAQDTTZBZQZYLT-LBPRGKRZSA-N 344.398 1.203 0 1 EDAF CCO[C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 87723387 CQJOKEDFXCKMKD-FCLVOEFKSA-N 329.396 1.789 0 1 EDAF Cc1cc(-c2cccnc2)nnc1N1CCN(c2ncccn2)CC1 95580640 BPXZQANIDXPSAR-UHFFFAOYSA-N 333.399 1.964 0 1 EDAF Cc1cc(C)cc(Cn2c(=O)cc(N)n(Cc3ccncc3)c2=O)c1 96914705 AFYVSHASLCTQBC-UHFFFAOYSA-N 336.395 1.701 0 1 EDAF Cn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O 95595590 HMEKXQYELFBFSO-UHFFFAOYSA-N 333.775 1.808 0 1 EDAF CN1CCC(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)CC1 95872160 DZUXOGJYDBSREG-UHFFFAOYSA-N 344.371 1.788 0 1 EDAF CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OCC)c1=O 95591712 SSJVZADIEAIFGH-UHFFFAOYSA-N 329.328 1.292 0 1 EDAF COc1cc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)cc(OC)c1 254132980 QUMVESOWCHBEEV-BFSRYIQZSA-N 325.408 1.964 0 1 EDAF COc1cc(C=O)ccc1OC(=O)COC(=O)c1ccc(O)cc1 473091510 QRQXTWXRBLVLJR-UHFFFAOYSA-N 330.292 1.976 0 1 EDAF C[C@]12C(=O)O[C@@H]3Cc4c(cc(O)c5ccoc45)[C@@]4(CC[C@@]1(O)OC4)[C@@H]32 653779579 BXKVYAXSVMBUTC-ZAMIHWKFSA-N 342.347 1.993 0 1 EDAF Cc1c(NC(N)=O)cccc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587239507 QMIJWHSCNKZEJM-UHFFFAOYSA-N 345.384 1.676 0 1 EDAF CC(=O)CC(=O)NCCNC(=O)Cc1cc2c3c(cccc3n1)CC2 587212262 FMDWKJWLVMUUND-UHFFFAOYSA-N 339.395 1.087 0 1 EDAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CO)c4ccccc41)[C@@H](C2)C3=O 587436412 QGQCYRHWWRIRFK-ORAYPTAESA-N 337.331 1.635 0 1 EDAF COc1cc2c3c(c1)O[C@@](c1cccnc1)(c1nc[nH]n1)[C@@H](C2)C3=O 587439546 WGOGBNWUASBPGN-SCLBCKFNSA-N 334.335 1.900 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c(c(C(=O)O)nn3C)C1)O2 587391231 LTVBXQGPKXIMPD-SFHVURJKSA-N 341.367 1.902 0 1 EDAF Cc1nc(O)nc(O)c1[C@@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963035199 WNPOTKXRFIHZPV-RFAUZJTJSA-N 326.356 1.339 0 1 EDAF NC1=NC[C@@H](Cc2cccc(I)c2)C(N)=N1 13757683 NRJXHKNAIVZNNA-MRVPVSSYSA-N 328.157 1.135 0 1 EDAF C[S@](=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 169701211 UQJVYMXSRVVWRI-RZFZLAGVSA-N 345.428 1.604 0 1 EDAF Cn1cc(-c2cccnc2)c2ccc(C(=O)NS(C)(=O)=O)cc21 1857614185 BDOMCISHUGGODO-UHFFFAOYSA-N 329.381 1.930 0 1 EDAF O[C@H]1CC[C@@H](O)[C@@H]2[C@@H]1[C@H](O)C=CC21Oc2cccc3cccc(c23)O1 2356420956 SRIQWHSUZMCUCB-DGKBOYHPSA-N 340.375 1.986 0 1 EDAF CCSC1=N[C@@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103000388 CVMRTLLBUUCAHI-GRYCIOLGSA-N 332.381 1.499 0 1 EDAF COc1ccc2nc3c(O)n(CCN4CCOCC4)cnc-3c2c1 101754238 JQEYIGBJBJNTJR-UHFFFAOYSA-N 328.372 1.583 0 1 EDAF CC[C@H](C)[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O 27555017 IMTGUGLNCFNYNG-GZMMTYOYSA-N 345.446 1.120 0 1 EDAF COc1ncnc2c1ncn2CCCN(C)CCc1ccccn1 61922640 MHPPNUAICBVLAQ-UHFFFAOYSA-N 326.404 1.795 0 3 EDAF CNP1(NC)=NP(NC)(NC)=NP(NC)(N2CC2)=N1 28763342 RZZKSSYMVXKVPS-UHFFFAOYSA-N 327.254 1.251 0 1 EDAF NC(=O)c1c(Cl)c(Cl)c(S(=O)(=O)O)c(C(N)=O)c1Cl 2356843380 NLCNUAPJCIAONV-UHFFFAOYSA-N 347.563 1.091 0 1 EDAF CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95904278 OBEUGXKLALYBFY-OAGGEKHMSA-N 336.436 1.055 0 1 EDAF Cc1cnc(C(=O)N2CCCC[C@H]2c2[nH]ncc2S(C)(=O)=O)cn1 299850816 JXLAEUDHTZNANM-LBPRGKRZSA-N 349.416 1.279 0 1 EDAF Cc1[nH]c(-c2ccco2)nc(=O)c1-c1ccc2c(O)nc(O)nc2n1 587556619 XALLFDGDYJRZEP-UHFFFAOYSA-N 337.295 1.755 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587259715 HRWBEPTUJFQGHY-LBPRGKRZSA-N 342.330 1.742 0 1 EDAF C=C(NC(C)=O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587203954 RFLRXEVZUWDTOQ-UHFFFAOYSA-N 333.291 1.963 0 1 EDAF CC1=C(c2ccc3nc(C4(O)CCOCC4)[nH]c3c2)NNC(=O)C1 586913285 LALWRYJNRCYFMO-UHFFFAOYSA-N 328.372 1.316 0 1 EDAF C[C@H](CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)CC(=O)O 587963118 NPFCUDXTIKVSPF-SNVBAGLBSA-N 339.417 1.857 0 1 EDAF Nc1ncnc2[nH]c(C[C@@H](N)c3ccc(Br)cc3)nc12 586997813 VGXSAMROQSJVEL-SECBINFHSA-N 333.193 1.940 0 1 EDAF CC(C)(C)[C@]1(C[C@@H](N)C(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898955 NFLISWODMCUUCM-IIYDPXPESA-N 338.379 1.468 0 1 EDAF COc1cc(C[C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)ncn1 962901682 RORQPRRJXZBPJA-GUYCJALGSA-N 331.347 1.681 0 1 EDAF CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 13782362 UEBHJYBPNYHDCW-UHFFFAOYSA-N 347.434 1.985 0 1 EDAF COCCNC(=O)[C@]1(C(F)(F)F)C/C(=C/CCO)CCCO1 13829224 ZSWAOQKRCRLIKI-HQAMWZJRSA-N 325.327 1.559 0 1 EDAF C[C@H]1CCC[C@@H](C)N1C(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 15890288 SJMGCLZKPVQFKD-WFSFCTEKSA-N 330.428 1.973 0 1 EDAF COc1cc(CCO)cc(-c2cc(CCO)cc(OC)c2O)c1O 1857752521 XGRJXQWRXCIYBI-UHFFFAOYSA-N 334.368 1.852 0 1 EDAF Cc1ccc2c(c1)[n+]([O-])c(NCCN1[C@@H](C)CCC[C@@H]1C)n[n+]2[O-] 101099766 XTMGCVNZYHMNJA-KBPBESRZSA-N 331.420 1.485 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCS[C@@H]1C2 27749252 DYVBLFGHVSQOMB-GXTWGEPZSA-N 341.864 1.850 0 1 EDAF NCc1ccc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3[nH]2)cc1 27084614 YBLMOTCWURIHPP-UHFFFAOYSA-N 338.367 1.893 0 1 EDAF CCO[C@]1(C)C(=O)O[C@H](c2cc3ccc(=O)oc3cc2OC)[C@H]1O 2356657536 JOCHJZUZKNPDMI-INMHGKMJSA-N 334.324 1.556 0 1 EDAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccs2)[nH]c1=O 34987089 ZABBZVCXOYSKEA-AJDRMPRJSA-N 343.408 1.068 0 1 EDAF CCn1ccnc1CNC(=O)c1cc(-c2ccc(C)o2)nc(N)n1 45389757 QSZUYZGRKRZVOG-UHFFFAOYSA-N 326.360 1.774 0 1 EDAF CCC[C@H](NCC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21)C(=O)O 96902921 JTWNCDACYCOZMD-XQHKEYJVSA-N 326.393 1.074 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ncc[nH]c-3n2)s1 587024211 QFSHRGDOEVOOBH-UHFFFAOYSA-N 333.377 2.094 0 1 EDAF O=C1C[C@H](c2nc3c(O)ncnc3[nH]2)CN1Cc1ccc(F)cc1F 587149595 NMYFZEZAFKOREL-VIFPVBQESA-N 345.309 1.853 0 1 EDAF CN[C@H]1C[C@H]2c3cc(N4CCOCC4)ccc3CCN2C[C@H]1[C@H](C)O 203467163 MOSWSBKXLVIPFS-DSYPUSFNSA-N 345.487 1.411 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@H]1O)Nc1ccccc1 2356287552 LLOMGTSPXDDZDW-IXDOHACOSA-N 342.399 1.121 0 1 EDAF O=c1n(C[C@H]2CCCO2)nc(CC2CCNCC2)n1-c1ccccc1 65427414 GRRQBCOFGXZNHZ-QGZVFWFLSA-N 342.443 1.755 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](N(CC2CC2)CC2CC2)[C@H]1O 2356682298 QMONZEBSJXCTMF-SOLBZPMBSA-N 338.492 1.789 0 1 EDAF COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2C)C1=O 6415487 GSWMHTQLIYNGRJ-MLGOLLRUSA-N 341.411 1.861 0 1 EDAF biogenic COC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 6824108 YPQBTQYKPYMKFG-MLCYQJTMSA-N 341.367 1.765 0 1 EDAF biogenic COCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](C(C)C)N2 82206142 KMVVFWLKMIKTMI-CYBMUJFWSA-N 348.403 1.312 0 1 EDAF CC(C)NC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12 84705053 VTTDGJRBNGGIQL-UHFFFAOYSA-N 344.396 1.873 0 1 EDAF Cn1c(=O)c2c(nc3n2CCN3CCC2=CCCCC2)n(C)c1=O 95580060 SFJZNNIZFHXSSG-UHFFFAOYSA-N 329.404 1.144 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc(F)c(C)c3[nH]2)CC1 586955390 WVONGRISBSRIHN-UHFFFAOYSA-N 326.397 1.654 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cnnc(O)c3[nH]2)cc1 586941336 SCFMSULJZFTCPJ-VOTSOKGWSA-N 345.384 1.457 0 1 EDAF NC(=O)c1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2c1 586969278 VILUPHFHLGPQIY-UHFFFAOYSA-N 328.353 1.901 0 1 EDAF N[C@H](Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1)C(=O)O 587555153 ONSFWGWZGBCGOY-LLVKDONJSA-N 326.312 1.057 0 1 EDAF CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1[C@H](C)C(=O)O 587389459 AXLRHJBFWYGOPO-ZMZPIMSZSA-N 344.367 1.890 0 1 EDAF Nc1nc(O)c2cnn(CCCCCCCCP(=O)(O)O)c2n1 13604175 UQLDZUUBQJKYKO-UHFFFAOYSA-N 343.324 1.632 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1nccs1 169341347 OOFMLXMBQQOAJO-GFCCVEGCSA-N 337.426 1.863 0 1 EDAF CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CO1 3643470 LCOQCSWRNWGOIT-CRAIPNDOSA-N 348.443 1.870 0 1 EDAF COc1cccc2cccc(S(=O)(=O)[C@H]3SC(=O)NC3=O)c12 29214553 KEHKCDANIUCUHC-CYBMUJFWSA-N 337.378 1.931 0 1 EDAF C[C@H]1CC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O 72126181 RALCJARMQRUUHI-LBPRGKRZSA-N 349.818 1.384 0 1 EDAF CCC[C@@H](O)C[C@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@H]1O 45497872 YVVVQBLWJYKSII-ZDSQKVDBSA-N 326.345 1.533 0 1 EDAF O=C(O)[C@]1(O)C=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C1 45254079 SLWSCMYOLNIMDK-DIOULYMOSA-N 336.365 1.243 0 1 EDAF CCN(C[C@@H]1N[C@H](CO)[C@H]1c1ccccc1)C(=O)c1ccncc1 95895943 NGOYQTUHARRYEH-KSZLIROESA-N 325.412 1.660 0 1 EDAF NC(=O)[C@H]1CCCN(c2nccc(-c3c[nH]nc3-c3cccnc3)n2)C1 299849831 CEIZWZAMMPVDFC-ZDUSSCGKSA-N 349.398 1.630 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1cnc(OC)nc1OC)[C@@H](C2)C3=O 587434928 AKQFKQXABXOXAT-ZUZCIYMTSA-N 328.324 1.991 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cnc4ccccc4c3[nH]2)CC1 586955006 CNQYGSNKZWNQES-UHFFFAOYSA-N 345.428 1.755 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@H](OC)[C@H](O)C=C1CCN3CC2 898529 YUWBVDCNLWYPIU-MNEFBYGVSA-N 331.412 1.867 0 1 EDAF biogenic OC1CCN(C[C@@H](O)COc2cccc(CN3CCCC3)c2)CC1 12074986 HANXUBHCVOZWBC-GOSISDBHSA-N 334.460 1.479 0 1 EDAF Cn1c(=O)c2c(ncn2CCCCCCCCCCO)n(C)c1=O 13652414 QQKXMJOANSXWKG-UHFFFAOYSA-N 336.436 1.547 0 1 EDAF O=C1C[C@@H](c2ccccc2)N2CCCN(CCCCNCCCN1)C2 19332757 KQLFDGHDSKMUTK-IBGZPJMESA-N 344.503 1.973 0 1 EDAF biogenic CC[C@H](O)CC[C@@H](C1=C(O)[C@@H](C)OC1=O)C1=C(O)[C@@H](C)O[C@@H]1O 1857563174 RDLFKHSAGGGPCI-HFUVHCFCSA-N 328.361 1.460 0 1 EDAF CCN(CC)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1 1860826 UKLPMQVFCVWYIA-UHFFFAOYSA-N 347.531 1.741 0 1 EDAF O=C1NC(=O)C(CCO)(c2ccc(Oc3ccccc3)cc2)C(=O)N1 3993365 FYEUWTVOOOULEH-UHFFFAOYSA-N 340.335 1.465 0 1 EDAF COc1ncccc1-c1nnc(-c2ccc(S(N)(=O)=O)cc2)o1 1911577693 WHRSCWGOYLLDON-UHFFFAOYSA-N 332.341 1.455 0 1 EDAF CC[C@@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 105320080 CJDRUOGAGYHKKD-FPILNEFZSA-N 326.440 1.555 0 1 EDAF CC(=O)O[C@@H]1C=CCC[C@H](O)[C@H](CCC[C@H](C)O)OC(=O)[C@@H]1C 2356587538 ONOZVJYZKJMWKR-FSNAAORZSA-N 328.405 1.728 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3F)[C@@H]2O)c1 2356600106 AEKFRXNWJXSKNU-XAJHFOFHSA-N 333.363 1.146 0 1 EDAF CO[C@H]1[C@@H]2[C@@H]3CC(C)(C)[C@@]3(O[C@H]2O)[C@@H](OC(C)=O)CC(C)=C[C@H]1O 2356720549 CPXYSVMVVCTVMY-NPPSCGBJSA-N 340.416 1.394 0 1 EDAF CNC(=N)N[C@@H]1CC[C@@]2(C)CC[C@H]3CC4=C(C(=O)O)[C@H](O)C[C@]42[C@]31C 2356776934 KSOKYJRUWNWNAW-REULSPSBSA-N 347.459 1.851 0 1 EDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(F)cc(F)c2)C1 61895509 IDSYOYXBZYYHLF-QGZVFWFLSA-N 340.370 1.970 0 3 EDAF CC(C)(C)CN1CCC[C@]2(CCN(C(=O)C3=NNC(=O)CC3)C2)C1 39363271 UYSNCIRXAYXJIO-SFHVURJKSA-N 334.464 1.613 0 1 EDAF CO[C@@H]1C(=O)CC[C@](O)(CCl)[C@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C 13368890 NZVBMSJIHBRYNA-RBGFHDKUSA-N 332.824 1.579 0 1 EDAF biogenic CC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@H](C(C)=O)C(=O)C[C@]1(C)O 33932261 UWRTXWUTHVBBAA-BDXSIMOUSA-N 332.352 1.633 0 1 EDAF C[C@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 71318425 WNVXQKKSIHKYCX-VIFPVBQESA-N 325.376 1.409 0 1 EDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc(F)cc1 73142057 WBFXCYPCNXSRCN-INIZCTEOSA-N 336.388 1.985 0 1 EDAF CCc1nc(C(=O)N[C@H](C)C(=O)NCCCN2CCCC2)cs1 82070691 AGGOTDVXQNEENZ-GFCCVEGCSA-N 338.477 1.426 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@@H](C)CN2 82212407 FAZQVKDAPFOGKZ-JTQLQIEISA-N 329.360 1.054 0 1 EDAF CCc1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(C)C)cs1 82073515 PQSJQUKQTWTKQL-LBPRGKRZSA-N 325.434 1.415 0 1 EDAF COc1ccc(C[C@@H]2CCc3cnnn3COC[C@H](C)NC2=O)cc1 95662048 OBPFRCFQAPKCII-ZFWWWQNUSA-N 344.415 1.571 0 1 EDAF CC(C)(C)C(=O)N1CC[C@@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 25423425 CSBUSEILJDZVLW-STQMWFEESA-N 333.363 1.898 0 1 EDAF biogenic COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COCC[C@]2(C)[C@@H]3c2ccccc21 254013535 TVHJIEFSEOKEJD-OHQAAIJDSA-N 346.379 1.983 0 1 EDAF COc1ccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1OC 587926677 NDBPEBDETVWISG-UHFFFAOYSA-N 347.396 1.818 0 1 EDAF NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c1 13835280 NYLUFESLZZLPHC-UHFFFAOYSA-N 338.716 1.249 0 1 EDAF O=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1 14949320 HLOXULRREFVHRH-XHSDSOJGSA-N 331.391 1.077 0 1 EDAF O=c1[nH]n2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1cccnc1 208565696 KERSGMIQDQZYKN-UHFFFAOYSA-N 348.318 1.774 0 1 EDAF COCC(=O)Nc1[nH]nc2c1c(C)nn2Cc1cccc(OC)c1 1857582455 VNHWSJHYEGXFRJ-UHFFFAOYSA-N 329.360 1.710 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@@H]1O)Nc1ccccc1 2356307121 YCKIIRYDZWCNHJ-PMPSAXMXSA-N 347.440 1.788 0 1 EDAF O[C@@H]1[C@@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356316814 RHBOXMGZFDARKS-ITGHMWBKSA-N 341.820 1.414 0 1 EDAF OC[C@@H]1[C@H](O)C[C@H](NC2CCOCC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356288858 LWIKZYBUWAOBGU-VSZNYVQBSA-N 347.459 1.023 0 1 EDAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCOCC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356288861 LWIKZYBUWAOBGU-XMTFNYHQSA-N 347.459 1.023 0 1 EDAF CN(c1ccc(-c2csc(CC(N)=O)n2)cc1)S(C)(=O)=O 8042303 HTRFXVCCVBSCRM-UHFFFAOYSA-N 325.415 1.234 0 1 EDAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356691935 BQBJPUJMIOEUKT-FPCVCCKLSA-N 337.416 1.581 0 1 EDAF CCCn1nnnc1COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C 7097049 GRNNSSMTDDYGNQ-UHFFFAOYSA-N 334.336 1.414 0 1 EDAF biogenic Cn1nc(-c2ccc(OCCCN3CCC[C@@H]3CO)cc2)ccc1=O 72106102 HMWUMDYJJCTNOG-MRXNPFEDSA-N 343.427 1.673 0 1 EDAF COc1cc(C(=N)N)ccc1-n1cc(-c2ccc(C(=N)N)cc2)nn1 45302975 PHDJPQMREWGHID-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CCNC(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95907529 BNAVMIFMGJWBJF-ILXRZTDVSA-N 341.452 1.053 0 1 EDAF C/C=C(\C)COC[C@H]1O[C@@H](OCC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O 238765409 BLMQKSAUCLZUFD-IMONNPJQSA-N 346.420 1.020 0 1 EDAF COc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@@H]3C2)ncn1 299842793 YXISEBFDKKIXAE-XHSDSOJGSA-N 332.448 1.670 0 1 EDAF CN1CCC(N(C)C(=O)c2cnn(-c3cc(F)ccc3F)c2N)CC1 299851351 FNNVTYYCALCMKU-UHFFFAOYSA-N 349.385 1.899 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(C[C@@H](O)CO)N1 587828063 REZAYWBCMSBQRA-PWZJLYFZSA-N 348.212 1.053 0 1 EDAF CC(C)(C)OC(=O)N1CCc2cc3c(O)nc(O)nc3nc2CC1 587557015 FGVKSAPRRRTGNG-UHFFFAOYSA-N 332.360 1.772 0 1 EDAF COc1ccc(-c2cnnc(NCCN3CCC[C@H](O)C3)n2)cc1 12596463 DCKBWFLIBCGUKM-AWEZNQCLSA-N 329.404 1.416 0 1 EDAF CC(=O)[C@H]1[C@H](c2ccc(N(C)C)cc2)[C@H](C(C)=O)C(=O)C[C@@]1(C)O 169296145 ZWIFWWZXULZSPI-AKHDSKFASA-N 331.412 1.970 0 1 EDAF CC[C@@H](CN1C=CN(C)/C1=C\N=O)NS(=O)(=O)C(F)(F)F 209131454 FQUBFDFXMMWURB-CYXIBPNKSA-N 328.316 1.488 0 1 EDAF COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1Nc1ncccn1 1857540302 SFLXXHOKGMCFIS-CYBMUJFWSA-N 338.371 1.514 0 1 EDAF C[C@]12C(=O)O[C@@H]3C[C@@H]4[C@@H]5OC(=O)C=C5CC[C@H]4[C@@]4(CC[C@@]1(O)OC4)[C@@H]32 2356336149 HBULZWGUSKUARX-HGXTWSFMSA-N 346.379 1.315 0 1 EDAF CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5 4102373 NWAYYOQRSAEORM-BIMQEMHKSA-N 329.352 1.103 0 1 EDAF CC(C)N1CC2(CN(C(=O)c3ccccc3)C[C@H]3COCCN32)C1 2356379995 NSUMKNQIMXPRKF-KRWDZBQOSA-N 329.444 1.306 0 1 EDAF CCOC(=O)c1c(S(=O)(=O)NCc2ccco2)c(C)n(C)c1C 7002681 DQVOZUWQZGACDV-UHFFFAOYSA-N 340.401 1.890 0 3 EDAF CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CCC[C@H]1C 7998272 HQLIFRBLGREISC-MROQNXINSA-N 329.393 1.049 0 1 EDAF Nc1nc2c(nc(Br)n2CCCCCCO)c(=O)[nH]1 27085537 WOJDIKAQXPTWFU-UHFFFAOYSA-N 330.186 1.017 0 1 EDAF CCOC(=O)[C@@](Cc1ccco1)(NC(C)=O)C(=O)NCc1ccco1 36440285 NHEINUFLJJQKTD-KRWDZBQOSA-N 348.355 1.170 0 1 EDAF O=C1C[C@@H](C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1 71315755 ZICJRISHCDNMLQ-DFYYWFRZSA-N 342.439 1.801 0 1 EDAF Cn1c(=O)c2c(nc(NCCCCc3ccccc3)n2C)n(C)c1=O 82153199 LIIQCWIUPFXOSZ-UHFFFAOYSA-N 341.415 1.406 0 1 EDAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(N)=O 82082266 NIRSDWIWUDMLCH-CYBMUJFWSA-N 331.328 1.310 0 1 EDAF CC(C)[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 147410786 FDZATKOLZHJUHC-HNNXBMFYSA-N 332.379 1.843 0 1 EDAF CCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@H](C)[C@@]12C 238761631 LUXCPKCHXRKQAY-HBROMSHWSA-N 334.368 1.815 0 1 EDAF Cc1ccccc1C(=O)N1CCO[C@@H]2[C@@H](OCCN(C)C)CC[C@@H]21 299843117 MMRYWAUVPLSRLK-BZSNNMDCSA-N 332.444 1.945 0 1 EDAF COc1ccc(-n2ncc(C(=O)NC[C@H]3COC(C)(C)O3)c2N)cc1 299850746 LLDMOAPAMUQUPV-ZDUSSCGKSA-N 346.387 1.344 0 1 EDAF Cc1n[nH]c(C)c1CC(=O)N1CC[C@@](C)(O)[C@H](Oc2ccccc2)C1 299850394 CSEPFMFAYGZEIP-IEBWSBKVSA-N 343.427 2.000 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401226 UFPTVRYXEAYVBF-IUYNRSMJSA-N 344.411 1.937 0 1 EDAF COC(=O)c1cc(Br)c2[nH]c(COCC(=O)O)nc2c1 587562767 FQPFMYLLKCRYAE-UHFFFAOYSA-N 343.133 1.713 0 1 EDAF Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 150338594 NWQIEGJKQLJRSK-VDERGJSUSA-N 339.395 1.924 0 1 EDAF NCc1ccc(-c2ccc(N3C[C@H](C(N)=O)OC3=O)cc2F)cc1 1857640002 XEQKUDZZQPYKLD-OAHLLOKOSA-N 329.331 1.762 0 1 EDAF C[C@H](CO)C1=CC[C@]2(C)C[C@@H]3[C@H](C)[C@H](O)[C@]4(O)OC(=O)C(=CC[C@H]12)[C@H]34 2356325053 VVHAZGQJJARDLE-WISPZKSUSA-N 348.439 1.776 0 1 EDAF O[C@@H]1[C@H](Cn2cc(C3CC3)nn2)C[C@@H](NCc2ccc(F)cc2)[C@H]1O 2356355647 HENBMCYLBONCNT-PAYONLEZSA-N 346.406 1.195 0 1 EDAF COc1cc(C)c2ccc(O)c(C(=O)OC3[C@@H](O)C=C[C@H]3O)c2c1 6521997 XILHLKXLRFUQFI-FKEKPDDDSA-N 330.336 1.679 0 1 EDAF in-vitro CNC(=O)[C@@H](NCc1ccc(OCc2ccccc2)cc1)[C@@H](C)O 27656436 CNZVZXXYGVKPDE-KDOFPFPSSA-N 328.412 1.851 0 1 EDAF C[C@H](Cn1nc(N2CCNCC2)ccc1=O)Oc1ccccc1Cl 45260444 VGKMQFZWILHUCE-CYBMUJFWSA-N 348.834 1.774 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@@H]3C(=O)O)CC[C@H]2CN1 87723524 OXQXJYQSWZFDBB-IEECTRCBSA-N 346.374 1.260 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCCCCC1 618014406 YGMSRMCSOXGPRN-GRDNDAEWSA-N 330.432 1.597 0 1 EDAF COc1ncccc1CN1C[C@H]2CCN(c3ncccn3)C[C@@H]2C1 299842445 GKJJHBZLWLIMBF-ZBFHGGJFSA-N 325.416 1.839 0 1 EDAF Cc1nc2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1Br 587970801 NGPWWTZPHOFPCE-WHUPJOBBSA-N 340.133 1.528 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(N)ccnc3[nH]2)cc1 586932265 YSNFGVWEQCCMLS-UHFFFAOYSA-N 347.400 1.369 0 1 EDAF COC(=O)c1cc(Br)c2[nH]c([C@]3(N)CCOC3)nc2c1 587247777 YMDZDPDEEDLWII-ZDUSSCGKSA-N 340.177 1.686 0 1 EDAF O=C1NC[C@@H](O)Cn2c1c(I)c1ccccc12 169350750 CIFXBRUONHOMEE-SSDOTTSWSA-N 342.136 1.350 0 1 EDAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 1857618396 YGHHDWRITNGHCH-KRWDZBQOSA-N 342.370 1.683 0 1 EDAF COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(C(C)C)nc21 106671725 DQWQMWUKJWIZEB-UHFFFAOYSA-N 327.344 1.340 0 1 EDAF COC(OC)c1cc2c(cc1C(=O)[C@@]13CCC[C@@H]1NC(=O)O3)OCO2 1613369 LLZYNNDGOUMXJY-SUMWQHHRSA-N 349.339 1.921 0 1 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@H]1C(=O)N1CCC1 2356304487 LFGVSQIFUIULLT-HOCLYGCPSA-N 331.416 1.179 0 1 EDAF COc1ccc2c(c1)CN(C(=O)CCC(=O)O)CC[C@@H]1COC(=O)N21 2356332229 BDDOYECIWHXJSB-GFCCVEGCSA-N 348.355 1.618 0 1 EDAF CCCC/C=C/c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 66123297 UONIWMUCKYCQKH-GXDOZBQNSA-N 335.433 1.579 0 1 EDAF CN1CCSc2ccc(C(=O)NCCCN3CCOCC3)cc21 20355112 SUOMAZVXQHSTKW-UHFFFAOYSA-N 335.473 1.681 0 1 EDAF OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nccc32)C[C@@H]1O 29220233 XHJQDRRXWRHBCW-ARFHVFGLSA-N 340.383 1.684 0 1 EDAF CC(C)N1C[C@H]2COCCN2C2(CN(C(=O)c3ccccc3)C2)C1 2356761984 PTYWVZHGFWJBKW-KRWDZBQOSA-N 329.444 1.306 0 1 EDAF CN(C)CCOC(=O)CN(C)C(=O)c1coc(-c2cccs2)n1 82085816 KPBWMVPUZYYWQW-UHFFFAOYSA-N 337.401 1.580 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(Cc2cccnc2)C1)N1CCCCO1 299841713 CLTQXRUOCJALDF-YESZJQIVSA-N 331.416 1.615 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3ncc[nH]c-3n2)CCC(O)CC1 587236990 JMOKHLCNMGSLIC-UHFFFAOYSA-N 333.392 1.959 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)[C@@H](C)F)[nH]c2c1 587122905 HAZZDRIOFUNDOY-RNCFNFMXSA-N 328.413 1.999 0 1 EDAF CC(C)Oc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1Br 586890072 NFCVFRLWXWVRSH-ZYHUDNBSSA-N 345.193 1.499 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)ccnc2[nH]1 586957837 DENXAVUWRNMTES-AWEZNQCLSA-N 333.373 1.009 0 1 EDAF Oc1nc(O)c2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2n1 587165550 ZFYLRWKOPBUNOR-UHFFFAOYSA-N 326.291 1.815 0 1 EDAF COc1ccc([C@H]2Oc3cc(O)c(OC)c(O)c3C(=O)[C@@H]2O)cc1 14643889 MEROIHPPFMVPPD-JKSUJKDBSA-N 332.308 1.792 0 1 EDAF endogenous,in-man Cc1c(C(=O)O[C@H](C)C(=O)N2CCNC2=O)oc2cc(F)ccc12 1857654054 SMRPARLQNTVFLB-SECBINFHSA-N 334.303 1.977 0 1 EDAF Nc1nc(-c2cc(F)cc(F)c2)c(I)c(=O)[nH]1 3653756 ZKPLHALDDUBAPZ-UHFFFAOYSA-N 349.078 1.902 0 1 EDAF COc1ccccc1CN1C[C@H](OC)CN(C(=O)CC(C)C)CC1=O 105849759 JRSPCJDJYKJRHZ-INIZCTEOSA-N 348.443 1.927 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101411339 SBRWXRGDSRABIH-GVAFMPQTSA-N 339.347 1.744 0 3 EDAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@H]2COC[C@H](C1)N2C 101327761 GZPGZJZSZCAHMW-QWRGUYRKSA-N 339.823 1.522 0 1 EDAF COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2)ccc1O 2356560220 PVGGALQBYIOMOY-RTBURBONSA-N 348.395 1.799 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(C)cn3)[C@@H]2O)cc1 2356720500 BOYCPZSMVMJNRT-ZKXLYKBJSA-N 345.399 1.016 0 1 EDAF CNC(=N)N[C@H]1CC[C@@]2(C)CC[C@H]3CC4=C(C(=O)O)[C@H](O)C[C@]42[C@]31C 2356776932 KSOKYJRUWNWNAW-QRUNYVFWSA-N 347.459 1.851 0 1 EDAF Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NC2CC2)cc1C 35431255 RQVVUUVJLDZNOR-CQSZACIVSA-N 336.413 1.262 0 1 EDAF Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc2c(c1)OCO2 138107503 MAZZIHSBRSXFBM-UHFFFAOYSA-N 338.323 1.850 0 1 EDAF O=C1NCCCC[C@H]1NCc1ccn(Cc2ccccc2)c(=O)c1O 96173246 UTHFJVFVBLVONK-MRXNPFEDSA-N 341.411 1.361 0 1 EDAF CC(C)(C)c1ccc2c(c1)n(O)c(NCCN1CCCCC1)n[n+]2=O 377799875 DYHSFXZBMBNQRW-UHFFFAOYSA-N 346.455 2.383 0 1 EDAF C/C=C1/CN2CC[C@@]3(O)c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@@H]43 299822514 IRQPOCSSDBXPGE-QHTFEPDDSA-N 340.423 1.659 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1ccc(Cl)cn1 587368858 PXTVFBNMNPUUAT-UHFFFAOYSA-N 331.719 1.666 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2c[nH]c(=N)[nH]c-2n1)C[C@@H]1CCCO1 587197686 SMTRBVLCAXGRRE-JTQLQIEISA-N 348.407 1.633 0 1 EDAF CS(=O)(=O)Nc1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 1857534732 LPGJUOMOMHZFOD-UHFFFAOYSA-N 346.455 1.411 0 1 EDAF C[C@]12C[C@]34C[C@H]1[C@H]2C[C@H]3[C@@]1(C)C[C@H](O)CC(CO)(CO)[C@H]1[C@H](O)C4 13814936 YPPPTXCDCPVIBS-ZWRWUYMSSA-N 336.472 1.552 0 1 EDAF Cc1ccc2c(c1)[C@@H]1CC(=O)N(Cc3cccnc3)C(=O)C1=C(N)O2 206391486 JHGJIZVOGYUBCG-AWEZNQCLSA-N 335.363 1.995 0 3 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCC4(O)CC4)ncc23)ccn1 205444656 OJLHIQVCPGBLRX-UHFFFAOYSA-N 338.371 1.975 0 1 EDAF C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1 205471049 NRALMRJMHWZEOC-LLVKDONJSA-N 338.249 1.632 0 1 EDAF O=C1[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 341385 ZVVXXJKSFRXSSH-MCYUEQNJSA-N 340.162 1.799 0 1 EDAF COc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NC[C@@H](O)CO 776333 PYTCTOGOZDCODM-LLVKDONJSA-N 348.399 1.731 0 1 EDAF COC(=O)C1=CN(CCc2ccc(O)cc2)C(=O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C 6067021 QAUCSANHJLYHKL-WGHIXYSZSA-N 345.395 1.467 0 1 EDAF COc1ccc(CCN2C(=O)C[C@]34C=C[C@@H](C[C@@H]3C2=O)O4)cc1OC 102946157 GYSJNVIJWYPSLE-IQUTYRLHSA-N 343.379 1.719 0 1 EDAF COc1cccc(CNC(=O)c2c[nH]n3c(=O)c(Cl)c(C)nc23)c1 104161639 QNVLGWWWWQZNNK-UHFFFAOYSA-N 346.774 1.923 0 3 EDAF O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)NC(=O)NCc1ccco1 101909854 PTMQSPMAUCWKPK-UPJWGTAASA-N 334.372 1.975 0 1 EDAF CN1Cc2ccccc2C[C@@H]1Cn1nnc2c(N)nc(C3CC3)nc21 84704004 QHMVRLUDLVYFIO-CQSZACIVSA-N 335.415 1.738 0 1 EDAF CCCCNc1nc(N2CCN(CC(=O)OCC)CC2)ncc1C 82203111 VEQFLVUDUPZIKK-UHFFFAOYSA-N 335.452 1.682 0 1 EDAF C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@]1(O)[C@H]4C(=O)OC 238776504 ZLQOYMFXFMEQGU-MCNVKSRISA-N 338.407 1.969 0 1 EDAF C[C@H](O)C[C@@H]1C[C@@H]2N3COC[C@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21 143867119 IEZFIXTXFGQQGQ-RAWWCVKGSA-N 342.439 1.738 0 1 EDAF Cc1cc(C)n(-c2nc(Nc3cnccn3)cc(-n3cccn3)n2)n1 95922013 CVVQFVJXZSWYML-UHFFFAOYSA-N 333.359 1.998 0 1 EDAF CCOC(=O)c1nc(C)c2c(c1N)C(=O)N(Cc1ccccc1)C2=O 653778085 UUKISMGXHNVIIA-UHFFFAOYSA-N 339.351 1.945 0 1 EDAF Oc1nccc2nc(-c3nccnc3I)[nH]c12 587186054 FMZYQTTYNYGBIN-UHFFFAOYSA-N 339.096 1.725 0 1 EDAF CN1CCc2cn(C)nc2[C@]12c1cccn1C[C@H]2[C@H](O)c1ccncc1 963953693 CJZBRGZDEWJKOZ-HQRMLTQVSA-N 349.438 1.712 0 1 EDAF CCCOC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650129 QPIZHRBMFQDNIZ-PKOBYXMFSA-N 333.428 1.938 0 1 EDAF CC(C)(CC(=O)O)NC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1 13763248 XDDALYLFXGJWNV-LBPRGKRZSA-N 346.387 1.223 0 1 EDAF Cc1ccc(SC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2N)cc1 1857746565 VMOLLYNSDNTFRU-RRFJBIMHSA-N 347.440 1.973 0 1 EDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@H](OC(C)=O)C(=O)[C@@H]1COC(C)=O 2356389331 RFSDHLTWOBLSFU-CBZIJGRNSA-N 338.400 1.960 0 1 EDAF C[C@H]1N=C2Nc3ccc(F)cc3NC(N3CCN(C)CC3)=C2N1C 100668442 SESMSOCPFJYPEB-NSHDSACASA-N 330.411 1.770 0 1 EDAF C[C@@H](c1ccccc1)N1C(=O)[C@@H]2C/C(=C\N(C)C)C(=O)N2[C@H]1N(C)C 1911577319 XNLRAYIGWIXVFG-FBYLMKBWSA-N 342.443 1.481 0 1 EDAF CC(C)(C)OC(=O)N1CC(=O)N(CCc2ccccc2)C[C@@H](O)C1 105845857 XENORYCSHAAFAM-OAHLLOKOSA-N 334.416 1.669 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cccc(F)c3)[C@H]2O)c1 2356294241 ATFZCTUDMSSPIU-UUAJXVIYSA-N 333.363 1.146 0 1 EDAF O=C(Nc1nccs1)c1ccc2[nH]c3c(c2c1)C[C@H](CO)NC3=O 29125398 YRZLOOZAPFSUAZ-SECBINFHSA-N 342.380 1.524 0 1 EDAF NC(=O)C1=CNN2C1=N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 104027767 WQEVAJBULQGBCS-WDEREUQCSA-N 328.269 1.789 0 3 EDAF CC(C)N1C[C@@]23C=C[C@H](O2)[C@H](C(=O)OCc2ccccc2)[C@H]3C1=O 101283749 YYCUEGFWOZNMGC-IUVQAAGXSA-N 327.380 1.920 0 1 EDAF CCNC(=O)CSc1nc(N)c2cnn(-c3ccccc3)c2n1 26481359 RLSPMNNHXJAOEC-UHFFFAOYSA-N 328.401 1.626 0 1 EDAF Nc1nc(CCCc2cn(CC(=O)NC3CCCCC3)nn2)c[nH]1 64527870 AMGSUNXSLDUDIT-UHFFFAOYSA-N 331.424 1.208 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@H](O)[C@@H]2O)CCC4=O 2356628628 ZINBFGBAIFRYSH-WDSOQIARSA-N 338.315 1.177 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCC3CC3)nn2)cc1 2356820924 FPMKIGZQLKCBOL-TVFCKZIOSA-N 326.400 1.652 0 1 EDAF Clc1cccc(CN(CCn2cncn2)CCn2cncn2)c1 64485605 XQXHQJXEEOEBCI-UHFFFAOYSA-N 331.811 1.725 0 1 EDAF C[C@H]1C[C@@H]([C@@H]2CC[C@@H]3N2C[C@H](O)CC[C@]32C[C@@H](C)C(=O)O2)OC1=O 35282391 XGXUPXRXXQAJRW-ZWLIXYBTSA-N 337.416 1.248 0 1 EDAF biogenic,in-vitro CC(=O)N1C[C@H]2C(c3cc(-c4cnc(N)nc4)nc(C4CC4)n3)[C@@H]2C1 221190174 AUONGMOFXLXTMZ-CHWSQXEVSA-N 336.399 1.585 0 1 EDAF CCCc1cc(N2CCC[C@@H](O)C2)nc2sc(C(N)=O)c(N)c12 45290555 AQTGJJPOCBCGFT-SNVBAGLBSA-N 334.445 1.891 0 1 EDAF CN1CCN(c2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1 95576302 OAXDFZDZMBSVTG-UHFFFAOYSA-N 338.375 1.023 0 1 EDAF CC(=O)N1[C@@H](Cn2cncn2)C[C@H]2CN(Cc3cccnc3)CC[C@H]21 299842414 PUJSWKMAORKMHL-RCCFBDPRSA-N 340.431 1.185 0 1 EDAF CCN1C(=O)[C@]2(Cn3nncc3CO2)c2cc(Br)ccc21 473084180 FTUYVKHAMDFHRD-AWEZNQCLSA-N 349.188 1.833 0 1 EDAF CC[C@@H](CO)Oc1ccc(-c2n[nH]cc2CN(C)CCNC)cc1 474606088 HHJFNFLLPHTDTH-INIZCTEOSA-N 332.448 1.878 0 1 EDAF Nc1ncnc2c1c(-c1c[nH]c3nccc-3c1)nn2CC1OCCO1 653847508 KMGIWAAESLFKEF-UHFFFAOYSA-N 337.343 1.276 0 1 EDAF CC1(C)O[C@H]2[C@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H](O[C@H]3CCCCO3)[C@H]2O1 100034715 RBMFKHVXPPMSDD-IAAUBURFSA-N 344.404 1.313 0 1 EDAF CCc1ccccc1NC(=O)COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169294569 LWDAHNBEEPVMJF-FALBREPDSA-N 343.379 1.928 0 1 EDAF Cc1cc(C)c(OCCOCCN2CCN(CCO)CC2)c(C)c1 1857536450 YZUCORYQBQVLQF-UHFFFAOYSA-N 336.476 1.617 0 1 EDAF C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F 3781377 ORHUFIOIUIPUTP-JVXZTZIISA-N 349.337 1.849 0 1 EDAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)[C@@H](NS(C)(=O)=O)CC[C@@]3(C)CC[C@H]12 2356287918 RUCORVWBISIBCA-TYEWPQNVSA-N 329.462 1.928 0 1 EDAF CCCCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2 102332669 TZEOWIQTROOJRX-YRBFXIGRSA-N 337.416 1.538 0 1 EDAF CC(=O)SCCC(=O)N1C(=O)[C@@H](Cc2ccccc2)C[C@H]1C(=O)O 103276299 HQRMSPPUAWPQMJ-KBPBESRZSA-N 349.408 1.727 0 1 EDAF COc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] 28649536 ODNDFNZKKWVOAV-UHFFFAOYSA-N 342.096 1.129 0 1 EDAF COc1cc([C@@H]2OC[C@H](O)[C@H](c3ccc(O)cc3)[C@H]2O)ccc1O 2356459424 LALGFIIHHZCJCD-OWLYRPNTSA-N 332.352 1.683 0 1 EDAF Cc1ccccc1C(=O)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1 61903099 ZGNPRQUYOJHDJX-SDDRHHMPSA-N 335.385 1.282 0 3 EDAF CO[C@H](C=C[C@]1(C)OC(=O)C[C@@H]1O)C(C)=CCC[C@@](C)(O)[C@@H](C)O 2356701166 WTGFMJOVYSRJDF-XHHISWJOSA-N 342.432 1.482 0 1 EDAF CS(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21 2356871289 XZKLIBPNOFLAOY-ZACQAIPSSA-N 349.500 1.309 0 1 EDAF CCNC(=O)/N=c1/[nH]c2cc(-c3cccnc3)cc(C(=O)OC)c2[nH]1 33982192 OWUDSPGWMNOZFU-UHFFFAOYSA-N 339.355 1.975 0 1 EDAF C=Cn1ncc2c1nc(N)n1c(=O)n(Cc3cccc(Cl)c3)nc21 71297214 USHVKANYNPAMEZ-UHFFFAOYSA-N 341.762 1.625 0 1 EDAF C[C@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O 45300612 CANDRMATFQVMGD-CYBMUJFWSA-N 348.834 1.946 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](OC)N(C[C@H]2O)[C@H]3C1)OCO5 84740023 UTDHPQRGDUUFNN-PRNPZUBZSA-N 331.368 1.332 0 1 EDAF NC(=O)c1ccc(N2CC[C@@](O)(c3ccccc3)C2)c2cncnc12 144379843 DOCJWEOLZDGMGK-IBGZPJMESA-N 334.379 1.827 0 1 EDAF Cc1noc(C)c1-c1cc(CC2CCN(CCC(N)=O)CC2)ncn1 618016868 HHQORUOVEULBHF-UHFFFAOYSA-N 343.431 1.878 0 1 EDAF CC(C)N1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 299841944 FLFRQZABNQEDKB-KGLIPLIRSA-N 344.502 1.868 0 1 EDAF CS(=O)(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587250798 ZFOZETYQYRYQJV-UHFFFAOYSA-N 345.380 1.838 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586890684 OKOUKVFRRQCSBK-LSDHHAIUSA-N 328.324 1.621 0 1 EDAF Nc1nc(O)c2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2n1 587076076 IBPWFJASOHDGEC-VIFPVBQESA-N 330.735 1.911 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)nccc3[nH]2)n(C)c1 586947649 YAADWSYGXYIXNC-UHFFFAOYSA-N 325.781 1.525 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587563224 PTAQFGFPNJMKJJ-UHFFFAOYSA-N 346.368 1.353 0 1 EDAF COc1cccc2c1NC(=O)[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962911088 YJOCOTZHPICVOR-SCLBCKFNSA-N 342.326 1.629 0 1 EDAF CN1CCc2cn(C)nc2[C@]12c1cccn1C[C@@H]2[C@H](O)c1ccncc1 963953695 CJZBRGZDEWJKOZ-POAQFYNOSA-N 349.438 1.712 0 1 EDAF CC(=O)O[C@H]1/C(=C/OC(=O)c2ccccc2)[C@H](OC(C)=O)C=C[C@@H]1O 1772652468 RMVXQVNGKWJVSB-MHHBOCFLSA-N 346.335 1.521 0 1 EDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2 1857627324 ZVTNTYRRUCVNCR-LUKYLMHMSA-N 330.428 1.665 0 1 EDAF CNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2 6893741 FNLRTXJLHDCPHJ-UHFFFAOYSA-N 342.399 1.532 0 1 EDAF CC(=O)Nc1ccc2c(c1)nc1n2[C@H](CNC(=O)NC(C)C)COC1 2356299203 BMUQGFAWBBRWOB-CYBMUJFWSA-N 345.403 1.774 0 1 EDAF CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccncc2)cc1 100108808 BEQVLJNRSBTXGU-RUYXUALKSA-N 336.439 1.576 0 1 EDAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCSC[C@H](N)C(=O)O)C(=O)O 26027601 XQJUAFPRJBEZFD-HXNMRLQTSA-N 344.433 1.043 0 1 EDAF COc1cnc(C(=O)Nc2cccc([C@@]3(C)COCC(N)=N3)c2)cn1 113656116 USQWUZBMLRCKEY-QGZVFWFLSA-N 341.371 1.340 0 1 EDAF O=C1NC(=O)[C@]2(CCS(=O)(=O)c3c(Cl)cc(Cl)cc32)N1 26492901 YOUGXZNDRWKCPI-LLVKDONJSA-N 335.168 1.206 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@H](NCC5CC5)CO[C@@H]43)nn2)nc1 2356876138 ZHULETCZXVNESV-QBPKDAKJSA-N 327.388 1.047 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@@H](C(C)C)N2 82206713 GZOFKBMVWRCOQZ-NSHDSACASA-N 346.387 1.715 0 1 EDAF CNC(=O)c1ccc2oc3c(N4CC[C@@H](NC)C4)ncnc3c2c1 49115469 COMUBDYHRWXOAJ-LLVKDONJSA-N 325.372 1.534 0 1 EDAF CC[C@H](C)c1nc2nc(N(C[C@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231437 TYKQMFXRADCCQE-SDDRHHMPSA-N 334.420 1.400 0 1 EDAF CS[C@]1(Cc2ccccc2)CN(C)[C@](CO)(SC)C(=O)N1C 238734026 MHIUKVANXZGZSA-HZPDHXFCSA-N 340.514 1.744 0 1 EDAF COc1ccc2c(c1O)[C@]13CCC(=O)[C@]4(O)O[C@H]2C[C@@]41N(C)CC3 95918754 ISILEFQFEYPRJE-LSZYVWPRSA-N 331.368 1.239 0 1 EDAF biogenic,in-vitro COc1cc([C@H]2SCC(=O)N2NC(=O)c2ccncc2)ccc1O 95564483 ZJEJGJREDOKQPZ-MRXNPFEDSA-N 345.380 1.715 0 1 EDAF CC(=O)N1CCCCNC[C@H](c2ccccc2)CC(=O)NCCC1 238759773 OJHBIIMDJHZZCQ-GOSISDBHSA-N 331.460 1.899 0 1 EDAF CN(Cc1nc2ccc(CCO)cc2[nH]1)S(=O)(=O)c1cccnc1 586928985 PJKNDYOLSYDMAJ-UHFFFAOYSA-N 346.412 1.313 0 1 EDAF CCOC(=O)[C@@]1(c2nccn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431396 OJPBLEZBLAZNRB-KZULUSFZSA-N 342.351 1.635 0 1 EDAF C[C@@]1(c2nc3c(O)nc(O)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174641 QQGLMEPXNPJMTH-HNNXBMFYSA-N 330.275 1.532 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1NNC(=S)N1 587610389 BWXNYBABIHGMJW-NILFDRSVSA-N 343.364 1.031 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(CN)c3)[nH]c12 587245974 AFBNCXDHLHIDDH-UHFFFAOYSA-N 330.413 1.939 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1 587970684 MMAREOPNSWMLHX-PSVAKVPMSA-N 338.703 1.502 0 1 EDAF CN(CCO)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772650114 VNYUXOHMYSZACT-JOCQHMNTSA-N 328.420 1.804 0 1 EDAF CC(=O)O[C@]1(C)CC[C@](O)([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@H]1O 13377689 GKWXWQDSWHKAPT-ZHCJQAHYSA-N 330.421 1.052 0 1 EDAF biogenic COCC(=O)[C@H](C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC 8689894 RCBAHEUGKIESCC-DZGCQCFKSA-N 337.372 1.349 0 1 EDAF CNc1c(NCCNCc2ccc(CN3CCCCC3)o2)c(=O)c1=O 101201729 MHEYYCIJBBHMEF-UHFFFAOYSA-N 346.431 1.105 0 1 EDAF CC1CCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)CC1 21871398 PRKMBMONNRDLTF-UHFFFAOYSA-N 343.431 1.578 0 1 EDAF C[C@@]1(O)c2ccc3c(c2C(=O)c2occ([C@H](O)CCO)c21)CCC3=O 2356545348 IXWGQFUDXHHAIA-AUUYWEPGSA-N 342.347 1.625 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)CC(C)(C)C)[C@@H]2O)cc1 2356657459 HCQPCNZZHRLRSU-SOLBZPMBSA-N 334.460 1.765 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2F)[C@@H]1O 2356756676 CJZJNHSSLNBVDA-NRKLIOEPSA-N 333.363 1.146 0 1 EDAF CCOC(=O)N1CCN([C@@H]2CCCN(C(=O)CSC)C2)CC1 39394351 YHIPTJLXBPHFIZ-CYBMUJFWSA-N 329.466 1.115 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2 45337709 UOLGGWWZSJIIHY-UHFFFAOYSA-N 335.371 1.082 0 1 EDAF C[C@@H]1Cn2c(c(NCC3CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207270 WIMBQIYWVRUWBU-LLVKDONJSA-N 344.390 1.833 0 1 EDAF COc1ccc(C[C@@H]2CCn3cc(nn3)COCCCNC2=O)cc1 95665333 HNJVFQVDGZCYMC-HNNXBMFYSA-N 344.415 1.572 0 1 EDAF COc1ccc2c(c1O)[C@]13CC[C@H](O)[C@@]4(O)O[C@H]2C[C@@]41N(C)CC3 238730712 NMGRHDVDQIALMW-RGYORQFESA-N 333.384 1.031 0 1 EDAF CC[C@](C)(O)C[C@@H](C)/C=C\[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@H]1O 144996212 ZKCJRKHDXDJFPH-WSEFVNPYSA-N 326.389 1.050 0 1 EDAF CC[C@H](C)NC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 251676066 CTBJKLHUVGLGRD-GQCKSHLBSA-N 346.452 1.945 0 1 EDAF Cn1cc(CN2C[C@H]3CCN(C(=O)c4cscn4)C[C@@H]3C2)cn1 299842332 GCMANSMAUDPEDE-KGLIPLIRSA-N 331.445 1.471 0 1 EDAF CC(=O)N1[C@H]2CCN(C(=O)c3cccn3C)C[C@@H]2C[C@@H]1CN(C)C 299842890 JTZZIHNODJMEFH-XHSDSOJGSA-N 332.448 1.038 0 1 EDAF CCOC(=O)[C@H]1C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O 473120469 DBFIFWVDWQPCOZ-YZVOILCLSA-N 330.428 1.800 0 1 EDAF Nc1cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2cn1 587163067 GCJVPCIUPPNSGO-UHFFFAOYSA-N 338.346 1.957 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(C[C@H](O)CO)N1 587828061 REZAYWBCMSBQRA-IPURGOFSSA-N 348.212 1.053 0 1 EDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)C2 587615093 WAIYSKVQOQWJSI-PBHICJAKSA-N 346.360 1.911 0 1 EDAF COC(=O)c1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586967244 VKGHPGZCUJGSPV-UHFFFAOYSA-N 332.341 1.843 0 1 EDAF CCNC(=O)N1CCC2(CC1)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963509351 MLFITBGWHNEIAZ-AWEZNQCLSA-N 347.415 1.320 0 1 EDAF O=C(S[C@]12CC[C@H](O)[C@H]1C(=O)NC2=O)c1ccccc1Cl 1772611918 BYWNIKYTIOIPSV-PKFCDNJMSA-N 325.773 1.380 0 1 EDAF COc1ccc(Cl)cc1-c1nc(N)nc(N2CCN(C)CC2)n1 169349145 CLLDPKOCRQKNSX-UHFFFAOYSA-N 334.811 1.535 0 1 EDAF Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1 1857551950 BBLAMPVZCJAERV-LLVKDONJSA-N 331.326 1.650 0 1 EDAF COCCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 1663374 NXIHDOWRGODOSC-UHFFFAOYSA-N 347.154 1.525 0 1 EDAF Nn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O 1861408 ANCBOQLFQSNTLY-UHFFFAOYSA-N 340.408 1.519 0 1 EDAF C[C@H](C(=O)N1CCC(C(N)=O)CC1)n1sc2ccccc2c1=O 6799817 OJJIEKFMZDNEFB-SNVBAGLBSA-N 333.413 1.348 0 1 EDAF COc1ccc(-c2noc(=O)n2CC(=O)N2CCC(C)CC2)cc1 6818509 FIDBSDIXJSGGRM-UHFFFAOYSA-N 331.372 1.770 0 1 EDAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCN(C)CC1 2356290091 JMLBGVGPFBXIJO-LLVKDONJSA-N 333.363 1.922 0 1 EDAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)cc1OC 104092567 HBPCFAZWNLYMGK-MNWMYKRDSA-N 331.332 1.802 0 1 EDAF CCCCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2 102332665 TZEOWIQTROOJRX-JTOWHCCKSA-N 337.416 1.538 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C/C3=C\CO 104291280 PNYOGGAOQVIZDM-GCQKQZQVSA-N 334.419 1.996 0 1 EDAF CNC[C@H](Nc1ncnc2c(C(N)=O)cc(O)cc12)c1ccccc1 114344235 IZYYQEHJGDFEGP-HNNXBMFYSA-N 337.383 1.807 0 1 EDAF CC(=O)O[C@@H]1[C@H](C)CC(=O)[C@@]23CCCN4CCC[C@@]2(C4)C(=O)C[C@@H]13 2356553058 MHLRCIPNSYRBQZ-BMPBXIOVSA-N 333.428 1.978 0 1 EDAF COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C)c(OC)n1 28702606 LGMHPKBZCMCYTR-UHFFFAOYSA-N 349.412 1.892 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@H]([C@H](C)O)[C@@H]1C[C@H]23 66100111 DWLJVOJBWLYMJO-HSTADXMGSA-N 340.423 1.882 0 1 EDAF Nc1cccc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)n1 40933254 JEYJWOHLNMGZIR-FUHWJXTLSA-N 325.460 1.174 0 1 EDAF CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1 220594979 FXVFJODFCUXAKK-NSHDSACASA-N 333.417 1.037 0 1 EDAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@@H](C)CN2 82212089 XIDGQOXKCPCTFV-JTQLQIEISA-N 338.408 1.018 0 1 EDAF CCS(=O)(=O)NCCCc1nc2ccnc(Br)c2[nH]1 586942483 MLYUKHLLGMAVKA-UHFFFAOYSA-N 347.238 1.592 0 1 EDAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1cccnc1 587555471 OMZGUSJHNYLXLV-UHFFFAOYSA-N 326.312 1.604 0 1 EDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cnnc(O)c2[nH]1 587193903 IDSMKTYVEUQIQB-SECBINFHSA-N 336.396 1.576 0 1 EDAF CCOC(=O)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)OCC 13442557 OECVPLILMBIZJQ-UHFFFAOYSA-N 342.351 1.947 0 1 EDAF O=C(OCc1cn(Cc2cc(F)cc(F)c2)nn1)N1CCOCC1 203463147 RUKQSEDLSCAVPA-UHFFFAOYSA-N 338.314 1.573 0 3 EDAF CO[C@]12CCC(=O)[C@@]3(C)Oc4c(O)ccc5c4[C@]31CCN(C)[C@@H]2C5 100308892 DENICFHULARDRG-XEKGUZQTSA-N 329.396 1.789 0 1 EDAF CC(C)(C)c1ccc(CCP(=O)(O)O)c(C[C@H](N)C(=O)O)c1 28260389 VRAIUNGUWFCSOV-ZDUSSCGKSA-N 329.333 1.659 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@@H](CC)N2 82208186 NGTBWDBULNIXGZ-SNVBAGLBSA-N 332.360 1.469 0 1 EDAF COc1ccc([C@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 137891882 BGLJRKOVCUWFSV-KBPBESRZSA-N 331.759 1.926 0 1 EDAF CCOC(=O)CN1C(=O)[C@@H]2CCCCN2[C@@H](c2ccccc2)C1=O 82152690 KDICZCZOXYXXEO-HOCLYGCPSA-N 330.384 1.514 0 1 EDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NCCc1ccccn1 82203472 LKXTZMNZFBEZQZ-UHFFFAOYSA-N 340.431 1.536 0 1 EDAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@H]1C 95662047 FRMXSWSHLIQCAJ-WBMJQRKESA-N 348.447 1.788 0 1 EDAF Cc1noc(-c2ccc(N3C[C@@H](Cn4cncn4)OC3=O)cc2)n1 96928838 FXOPDQCLUUGADP-CYBMUJFWSA-N 326.316 1.662 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)nc(Cl)cc3[nH]2)c1 586930753 XILIVDMYAZRLOI-UHFFFAOYSA-N 332.172 1.907 0 1 EDAF CN1CC(=O)[C@@]2(C=C1CN)c1ccsc1CCN2Cc1ccco1 962703635 CQRFKPPSBFLIHK-GOSISDBHSA-N 343.452 1.952 0 1 EDAF CCN(CC)C(=O)CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 16954544 HYKGAJNSYJAELX-UHFFFAOYSA-N 344.463 1.673 0 1 EDAF CCn1c(=O)n(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c(=O)c2ccccc21 18140524 YBDZYFOOXNJXPY-OKILXGFUSA-N 343.427 1.688 0 3 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@H]1CCCC[C@@H]1O 28371091 OAYFBDCWIKYBAY-VHLXVWNNSA-N 332.429 1.452 0 1 EDAF CCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)O[C@@H]3O)[C@H](O)OC2=O 2356696728 NKJKGYHQVMXKLZ-VUKUWZNJSA-N 336.384 1.956 0 1 EDAF O[C@@H]1[C@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356733610 KDUAWALIFWOTGX-QCODTGAPSA-N 335.791 1.352 0 1 EDAF Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C4OCCO4)C=C[C@@]3(C)O2)cc1 227191290 OZQGQHHXGDWLDC-YXUGBTPSSA-N 341.363 1.571 0 1 EDAF O=C1NC[C@H](Cc2ccc(O)cc2)N(CCc2cccc(F)c2)C1=O 95569926 FDSLKPBYAWERHZ-INIZCTEOSA-N 342.370 1.644 0 3 EDAF CCCCNC[C@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O 96908427 BMUUGSYYMGPRQP-OLZOCXBDSA-N 337.416 1.926 0 1 EDAF CC(=O)N1CC[C@H]2[C@@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1 25410178 VMFFMDLPVPFDPI-JKSUJKDBSA-N 347.390 1.988 0 1 EDAF biogenic COC(=O)[C@@]1(C)COCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455548 OGTLDBHQACMWBV-PJSAGSTRSA-N 332.352 1.781 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(COCC(=O)O)[nH]c2c1 587564539 VRECDPGOVRVKPK-UHFFFAOYSA-N 341.389 1.243 0 1 EDAF COC(=O)C[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916419 DMRMDHWGLXHLTJ-KBXCAEBGSA-N 344.342 1.626 0 1 EDAF CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)CCS3(=O)=O 1636354 HKJXDPJBIHGKNI-UHFFFAOYSA-N 335.381 1.528 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O)c1ccc(F)cc1 2356380558 JZRPKUUZRMPDHF-ULQDDVLXSA-N 336.407 1.606 0 1 EDAF O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1 4238417 PHGQTOVVJUMEAM-UHFFFAOYSA-N 348.410 1.598 0 1 EDAF Cn1c(Cc2ccccc2)nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S 4525155 RMXWOMMYDCSPHF-WHOFXGATSA-N 331.397 1.797 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(N(C)C)cc2)C1 61905780 KCTWAYKAOYJVLU-IBGZPJMESA-N 347.459 1.758 0 3 EDAF COc1ccc2nc(C)cc(-n3cc(CN4CCOCC4)nn3)c2c1 64475050 TVMLBYWCHFPSQZ-UHFFFAOYSA-N 339.399 1.965 0 1 EDAF CN1C[C@H](NCc2cccnc2)CCC[C@H](C(=O)NC2CC2)CC1=O 2356579761 DTEPWHIQRXQBAQ-DOTOQJQBSA-N 344.459 1.467 0 1 EDAF CCOC(=O)c1c[nH]c2ccc(C3=NNC(=O)C[C@@H]3C)cc2c1=O 29062073 ZIWVBDAEMBTZFO-VIFPVBQESA-N 327.340 1.565 0 1 EDAF CO[C@H]1[C@H]2[C@@H](O)O[C@]3([C@@H](OC(C)=O)CC(C)=C[C@H]1O)[C@H]2CC3(C)C 2356720548 CPXYSVMVVCTVMY-GPWHZNJCSA-N 340.416 1.394 0 1 EDAF O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1 73388583 FECJFDBFHFMQAE-PHIMTYICSA-N 345.353 1.663 0 1 EDAF CC(C)(O)[C@@H]1Cc2cc3cc(C(C)(C)[C@H](O)CO)c(=O)oc3cc2O1 13360902 YDHWYNJNVVWLTG-CVEARBPZSA-N 348.395 1.498 0 1 EDAF biogenic C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccccc1 618015094 SYSNWEBZPHVPER-DHSIGJKJSA-N 338.411 1.511 0 1 EDAF O=c1[nH]c(-c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)cs1 299868137 QYWKGQPBWHNXDN-LLVKDONJSA-N 340.426 1.561 0 1 EDAF Cc1nc(O)nc(O)c1[C@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035201 WNPOTKXRFIHZPV-VFZGTOFNSA-N 326.356 1.339 0 1 EDAF COc1cc(C[C@@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)ncn1 962901685 RORQPRRJXZBPJA-SUMWQHHRSA-N 331.347 1.681 0 1 EDAF CCOC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 5100670 DXZSECSGNSEJQW-PXAZEXFGSA-N 329.356 1.074 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nnn[nH]3)CC[C@H]2CN1 13645811 SPIBJDVGRFDGQS-OXIQGZBJSA-N 342.403 1.510 0 1 EDAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cc(Br)ccc12 165945019 KZWABJGZWIXHQS-UHFFFAOYSA-N 342.101 1.076 0 1 EDAF CC(C)NC(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 168461624 IULHFCFNOCKJGR-UHFFFAOYSA-N 326.400 1.773 0 1 EDAF CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1 6351247 GBWHATWHNVMJFY-UHFFFAOYSA-N 336.369 1.760 0 3 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2[N+](=O)[O-] 101248687 KBPSBXXEXKZSAG-YIYPIFLZSA-N 334.328 1.430 0 1 EDAF CC1(C)O[C@@H]2[C@]3(CCC[C@@H]4[C@@H]5[C@H]6[C@H](C=C(CO)[C@@]2(O)[C@@]463)OC5(C)C)O1 64513676 MUKZEDBWQLUBJE-RTHVCBHWSA-N 348.439 1.764 0 1 EDAF CC(=O)c1ccc2c(c1)[C@H](O)[C@@]1(NC(=O)[C@@H](C)O1)c1ccc(C)nc1-2 2356794023 HROOAXHVRJALTC-XTDINYQCSA-N 338.363 1.994 0 1 EDAF CN(C)[C]1C=CC(c2noc([C@H]3CCCN3C3CCOCC3)n2)=CN1 2356839102 SHSOCYBPURPRLQ-OAHLLOKOSA-N 344.439 1.937 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3ccccc3OC[C@@H]1O2 14557206 GNGABVCNKFOTCV-SJCJKPOMSA-N 330.292 1.330 0 1 EDAF biogenic CC(C)CSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84669736 VDKTVWYZMSOCSB-WMZJFQQLSA-N 335.433 1.372 0 1 EDAF O=C(O)Cc1nc2c(c(=O)[nH]1)[C@H]1CCCN1C(=O)N2c1ccccc1 84758893 NVZWZAOBIUZSLX-LLVKDONJSA-N 340.339 1.806 0 1 EDAF COCCOc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N 145860274 TXMXAPDKEYYXPE-UHFFFAOYSA-N 342.359 1.357 0 1 EDAF NCCCC[C@H](NC(=O)c1ccc(-c2cccnc2)cc1)C(N)=O 230470777 VJTHQFAZPHZKKW-INIZCTEOSA-N 326.400 1.461 0 1 EDAF in-vitro Nc1cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)ccc1CC(=O)O 587249389 KQZTWRGFNPCWAX-UHFFFAOYSA-N 346.368 1.087 0 1 EDAF C[C@@]1(c2ncc(C(=O)O)s2)N[C@H](C(=O)O)Cc2cccc(F)c21 962901669 KHZIDRZQGAGURW-BJOHPYRUSA-N 336.344 1.843 0 1 EDAF CCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1 208590259 QPWULMLVCLWSJD-UHFFFAOYSA-N 331.424 1.844 0 1 EDAF Cc1ccccc1NC(=O)COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517098 POXAKRISOWOOGE-BOOVAVIHSA-N 329.352 1.674 0 1 EDAF N[C@@H]1CCN(c2cc3c(c(O)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13649722 YQWACPXTKVZQRM-MRVPVSSYSA-N 347.346 1.417 0 1 EDAF NC(=O)[C@@H]1CCCN(C[C@@H](O)COCc2ccc(Cl)cc2)C1 15952941 DWUIIZMQWRWGOL-UKRRQHHQSA-N 326.824 1.415 0 3 EDAF Cc1cc(O)nc(-n2ncc(C(=O)N3CCOCC3)c2C(F)F)n1 1857591487 RCDPNCSATCQVLP-UHFFFAOYSA-N 339.302 1.086 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1 1857635941 NAHJNBSRDRMTPD-UHFFFAOYSA-N 346.343 1.285 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)Nc1cccc(F)c1 4564645 CEWBCROWLRKODG-OJXGSEEGSA-N 328.343 1.961 0 1 EDAF CCOC(=O)c1c(S(=O)(=O)NC[C@@H]2CCCO2)c(C)n(C)c1C 7002761 ORRLLYBCUHRPLT-LBPRGKRZSA-N 344.433 1.276 0 1 EDAF COC(=O)CCn1cnc2onc(-c3cc(F)cc(F)c3)c2c1=O 8603738 ZCVYZDDFKLJHFB-UHFFFAOYSA-N 335.266 1.893 0 1 EDAF NC(=O)c1cn(S(=O)(=O)c2ccccc2C(=O)O)c2ccccc12 28375010 XNOGQLQAXKLSFZ-UHFFFAOYSA-N 344.348 1.675 0 1 EDAF Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3 68153181 MOHKSBRGQHYUHG-UHFFFAOYSA-N 328.397 1.516 0 1 EDAF CC(C)NC(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@@H]2C1 2356567087 GWOSWVYKJQNRNA-HNNXBMFYSA-N 334.395 1.866 0 1 EDAF CNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1 40763105 LUBXYBXMDDVZAA-UHFFFAOYSA-N 328.376 1.524 0 1 EDAF C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 85616439 HKODIGSRFALUTA-MCILOGKXSA-N 335.400 1.193 0 1 EDAF C[C@H]1[C@@H](C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1O 40899547 GLGFOGZGPWPWKD-HFBDOXOYSA-N 338.795 1.903 0 1 EDAF CCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84739813 QAMBTMQBWSAWJV-POHAHGRESA-N 335.433 1.516 0 1 EDAF O=C(c1cscn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 96064178 ZTNUTIMTUFRCFL-CFVMTHIKSA-N 331.397 1.594 0 1 EDAF O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2cc(F)ccc21 299869161 UBMSXEKVEIRZCI-UHFFFAOYSA-N 330.271 1.698 0 1 EDAF COC(=O)[C@H]1N2CCC(CC2)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587394883 KXXAQAANQZVJSS-SJLPKXTDSA-N 330.384 1.548 0 1 EDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587962470 JOFCHKYICSFLEJ-GHMZBOCLSA-N 335.429 1.971 0 1 EDAF Nc1nc(O)c2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2n1 587081258 YPORZFKGDMPZCH-SECBINFHSA-N 343.778 2.018 0 1 EDAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586950821 NCYMSWBNXUQXQQ-UHFFFAOYSA-N 333.373 1.876 0 1 EDAF Nc1ccnc2[nH]c(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc12 587163090 GVNZEVXHGCZPLZ-UHFFFAOYSA-N 338.346 1.957 0 1 EDAF Nc1nc(O)c2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2n1 587092102 RTJASVSFQZAUBO-UHFFFAOYSA-N 326.238 1.644 0 1 EDAF CCOC(=O)C(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963553225 SESZPYHKGBXZDL-SJCJKPOMSA-N 335.356 1.037 0 1 EDAF CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)CCC(N)=O 12725793 BUVRGNXNLPTRKE-MRXNPFEDSA-N 349.450 1.804 0 3 EDAF N[C@@]1(C(=O)O)[C@H](OCc2cc(F)ccc2F)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582187 RYIOABTWTSQFTK-YUVXLREMSA-N 345.273 1.075 0 1 EDAF COc1cc([C@@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@@H]32)cc2c1OCO2 1857577556 GIINYVMOYCZJKV-KGLIPLIRSA-N 341.323 1.846 0 1 EDAF COc1cccc(-c2nc(-c3cnccn3)n(COCCO)n2)c1 1635119 BTVZCDNKLLVBOJ-UHFFFAOYSA-N 327.344 1.377 0 1 EDAF COC(=O)[C@](O)(c1c(C)nn(-c2ccccc2)c1O)C(F)(F)F 100637537 PEFRXSMBFIDCQJ-CYBMUJFWSA-N 330.262 1.809 0 1 EDAF COCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1cccnc1 103253030 YNJGXQUCPIAZIC-OAHLLOKOSA-N 342.351 1.671 0 1 EDAF Cc1c(C2CCS(=O)(=O)CC2)c(=O)on1C(=O)N1CCCCC1 26851701 PFIBRNHUERFOJS-UHFFFAOYSA-N 342.417 1.496 0 1 EDAF O=C1COC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)CN1 27996799 UFBIFZSICSZAPZ-UHFFFAOYSA-N 334.391 1.770 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC[C@H]1[C@H](CCO)[C@@H]23 2356515649 VLPKUNPUGRQDLV-GEDLKBKPSA-N 340.423 1.883 0 1 EDAF CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)c(C)n2n1 84740937 NHBBRIUKDQYOBQ-UHFFFAOYSA-N 345.384 1.462 0 1 EDAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCC3)nc(Cl)nc21 84605376 KPGIVUGNOFGZRD-FFVUVFKMSA-N 335.795 1.357 0 1 EDAF CSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@H](C)COC1=O 299813677 JCMPDFWMPUSKDF-UPJWGTAASA-N 343.445 1.543 0 1 EDAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428857 LUGNLFUOSOGQTD-PUECVXPYSA-N 347.367 1.269 0 1 EDAF OC1[C@@H]2OC3(CCCCC3)O[C@H]2[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12 100034563 LJLFYCLESOMKAW-FULDMSRCSA-N 340.416 1.611 0 1 EDAF C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169295463 BVTGEMDEGYHAAO-WPDJSKRXSA-N 330.428 1.879 0 1 EDAF CCOC[C@@H]1COc2cc3c(=O)c(C(=O)OCC)c[nH]c3cc2O1 169345468 ULRSMUIQSBVRSV-SNVBAGLBSA-N 333.340 1.881 0 1 EDAF N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)c(F)c2)C1 1857571564 MGBGNRGIGOLJIE-GFCCVEGCSA-N 326.335 1.644 0 1 EDAF O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccco1 428795 IQCNYVDNVXAQIA-UHFFFAOYSA-N 336.373 1.307 0 3 EDAF C[C@H](O)C1=CN2[C@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@@H]3CO 2356336494 NMUKCVFYBRHDBC-DCMHISFMSA-N 340.423 1.250 0 1 EDAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccco2)C1 2492923 OTWSWXJZAPERMY-IHRRRGAJSA-N 338.404 1.176 0 1 EDAF COCCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc(C)c(C)cc43)[C@H]2N1C 103752736 FZMRBPGUUJMYRG-COXVUDFISA-N 342.443 1.791 0 3 EDAF O[C@H]1COCC[C@H]1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 1911585001 YTLYRBAXRSFIBF-KGLIPLIRSA-N 345.365 1.809 0 1 EDAF COC(=O)C[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O 2356485470 IFSABGKWWUOCIT-NXOUGTEYSA-N 346.335 1.945 0 1 EDAF COCCNCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 34647280 FARZBDPBWHIGIU-UHFFFAOYSA-N 348.428 1.741 0 1 EDAF CC(C)(C)n1cc(C(=O)NCCN2CCOCC2)c2cccnc21 72323131 URBBCXOQAOXXLQ-UHFFFAOYSA-N 330.432 1.853 0 1 EDAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2 82204739 HCSMYFAZJSLUTM-UHFFFAOYSA-N 332.379 1.691 0 1 EDAF CC(=O)N1CCCN(c2nccc(-c3c(C)nn(C)c3C)n2)CC1 48233947 YQFNOHVKNUCSCK-UHFFFAOYSA-N 328.420 1.553 0 1 EDAF CN[C@H]1C[C@@H](c2ccccc2Br)N(C(C)=O)C[C@H]1CO 198932866 UBEVMKOEVBGQKI-CQDKDKBSSA-N 341.249 1.939 0 3 EDAF CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O 96904467 RQWUCKAGEHUROY-LQQWKNMVSA-N 347.499 1.626 0 1 EDAF O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(NCCO)c21 96021150 KNSWTCBWIJSYDL-AWEZNQCLSA-N 348.424 1.373 0 3 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCC1CCCC1 618014724 GUAXKEYKSLFLQA-DHSIGJKJSA-N 344.459 1.891 0 1 EDAF CN(Cc1nc2c(Cl)ncnc2[nH]1)S(=O)(=O)c1cccnc1 586928911 OEXFLVLOWGZGJD-UHFFFAOYSA-N 338.780 1.222 0 1 EDAF Cc1cnc(Cl)c2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc12 587204335 PXLCTTHLXJCALT-VIFPVBQESA-N 337.811 1.999 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587259294 BYKPDEYIHAECMY-WFASDCNBSA-N 338.371 1.628 0 1 EDAF CCOC(=O)[C@@H](NC(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587385042 BCJUFRJSYDWCTM-NVXWUHKLSA-N 334.372 1.369 0 1 EDAF Nc1nc(O)c2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2n1 587040931 JSWJMNKKVLBZJU-NXEZZACHSA-N 328.401 1.587 0 1 EDAF CCOC(=O)C[C@@]1(COC)NCCc2ccc(C(=O)N(C)C)cc21 962920627 CFMQEENQXUTXAR-SFHVURJKSA-N 334.416 1.329 0 1 EDAF N[C@H](C(=O)NCCc1ccccc1)[C@@H]1CC(Br)=NO1 1857535485 YPIQSXYFQTXOKS-JQWIXIFHSA-N 326.194 1.170 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCCC1=CCCCC1 169687585 GOAMFDINFKIMQQ-SRABZTEZSA-N 328.412 1.800 0 1 EDAF NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1 169701544 HCTHWCGSCVVHLJ-ZDUSSCGKSA-N 345.355 1.109 0 1 EDAF CSc1nc(N)c2c(n1)N=C1COC(=O)[C@@H]1[C@H]2c1cccc(O)c1 1857580768 ILFQFGIUDIZOHL-MNOVXSKESA-N 342.380 1.877 0 1 EDAF CSc1nc(N)c2c(n1)N=C1COC(=O)[C@@H]1[C@@H]2c1cccc(O)c1 1857580769 ILFQFGIUDIZOHL-QWRGUYRKSA-N 342.380 1.877 0 1 EDAF CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 3617730 XHRMZUHUGOIRKI-UHFFFAOYSA-N 327.384 1.786 0 1 EDAF O=C(O)c1cn(C2CC2)c2cc(N3C(=O)C=CC3=O)c(F)cc2c1=O 26948441 CUCVORLGQPEZOH-UHFFFAOYSA-N 342.282 1.603 0 1 EDAF O=C1CC[C@@H](N2C(=O)c3cccc([C@@H]4CC=CO4)c3C2=O)C(=O)N1 28862613 GLEOACZQYDLSEO-NEPJUHHUSA-N 326.308 1.063 0 1 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@H](O)[C@@H](C=Cc3ccccc3)O2)O1 2356523180 JKIRIPQYXPLBKK-ILYVXUQDSA-N 330.380 1.841 0 1 EDAF CN1C[C@@H](NCc2cccnc2)CCC[C@H](C(=O)NC2CC2)CC1=O 2356579762 DTEPWHIQRXQBAQ-RDJZCZTQSA-N 344.459 1.467 0 1 EDAF CN(C)CCCN(C)C(=O)[C@H]1Cc2[nH]cnc2C2(CCCCC2)N1 63539348 SQRAVABXQOSXPH-OAHLLOKOSA-N 333.480 1.494 0 1 EDAF Cc1ccc(CN2CCN(Cc3cn(C)nc3C)C[C@H]2CCO)o1 36385707 ZBZPITPZBRHARO-QGZVFWFLSA-N 332.448 1.699 0 3 EDAF CO[C@@H]1C=CC2=CC(=O)N3C[C@@H](O)c4cc5c(cc4[C@@]23C1)OCO5 15203869 KSPOUMZGYKWPPF-YRILPIOLSA-N 327.336 1.401 0 1 EDAF biogenic COc1cc2oc(C)c(CCC(=O)O)c2cc1OS(=O)(=O)O 43019626 DDFMDXIYTJVBRG-UHFFFAOYSA-N 330.314 1.949 0 1 EDAF CC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1 230507362 JPJPTFSEVLSNJM-NZVBXONLSA-N 339.388 1.428 0 1 EDAF in-vitro COc1cc(N2CC[C@@H]3O[C@@H](c4ccnc(C)n4)C[C@H]3C2)ncn1 96070575 ADGSJDDGFTYXKO-AEGPPILISA-N 327.388 1.940 0 1 EDAF C=C(C)[C@H]1CC=C2C(=O)O[C@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O 299806731 OFFWLZVJUHOBDO-LGNXNTRGSA-N 348.395 1.651 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1cccs1 618013894 BVJKRTBQQITXSB-RBOXIYTFSA-N 344.440 1.572 0 1 EDAF COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@@H](O)C=C[C@H]3O)c2c1 263621217 XILHLKXLRFUQFI-SCAQPMJSSA-N 330.336 1.679 0 1 EDAF in-vitro O[C@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1CCOCC1 586917344 SLRUGXYWLRJFKI-KRWDZBQOSA-N 331.416 1.855 0 1 EDAF CCCOc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1Br 586892410 SESJZPSBUNFYKA-CMPLNLGQSA-N 345.193 1.501 0 1 EDAF COc1ccc(CCCc2nc3c(O)nc(N)nc3[nH]2)c(OC)c1 587928543 JHTDTKLUPVCGQI-UHFFFAOYSA-N 329.360 1.833 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@@H](O)O[C@@H]1O2 13308644 PFQSKXVNBUHPIW-FZJPWRRRSA-N 330.292 1.471 0 1 EDAF endogenous,in-man Cc1cnccc1CNC(=O)C[C@@H]1C(=O)NCCN1CC(C)(C)C 13596466 RQLNOPYLQNBREM-OAHLLOKOSA-N 332.448 1.243 0 3 EDAF C/C=C/C=C/C(=O)O[C@H]1CC/C=C\[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 169358266 TXPRZPDVUZCNLB-WCCVUWSKSA-N 338.400 1.814 0 1 EDAF Cc1nnc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)s1 2461662 JWOWQAILKJAQTB-UHFFFAOYSA-N 336.398 1.740 0 1 EDAF COc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CCCCC4)[C@H]3C2)n1 2356286494 ZPZBDZFZLIVXQH-GJZGRUSLSA-N 346.431 1.482 0 1 EDAF COc1cccc(C(=O)N2CCOC[C@@H](Oc3cnccn3)C2)c1 2356287155 DBXHUXHDTTZOIX-HNNXBMFYSA-N 329.356 1.405 0 1 EDAF COc1cccc2c1CC[C@H](CNCCCNC1=NCCCN1)O2 26577526 LSZJOXDGWZUUFG-CQSZACIVSA-N 332.448 1.307 0 1 EDAF CC=C(CO)C(=O)OCC1=CCN2CC[C@H](OC(=O)C=C(C)C)[C@@H]12 2356482379 MMQLVYYYZSPCSB-DOTOQJQBSA-N 335.400 1.361 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCCc3ccccc3)[C@@H]2O)c1 2356558451 AKMGDCGXQRESTO-GFEQUFNTSA-N 343.427 1.440 0 1 EDAF O=S(=O)(NC[C@H](O)CN1CCCC1)c1cccc2ccccc12 28891896 WFUWCFSYNNOABU-HNNXBMFYSA-N 334.441 1.575 0 1 EDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC(=O)Nc2ccccc2)[C@H]1O 2356812352 BJEAYCLRAXCGFY-CWVYHPPDSA-N 335.404 1.003 0 1 EDAF C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CC[C@@H]5C[C@@H]5[C@@]34C)[C@]2(O)CC1 14850919 PBLMZQLEGVHGAP-DJXLCKOOSA-N 344.407 1.881 0 1 EDAF biogenic COc1cc(C(=O)O[C@H]2C[C@H]3C[C@@H](O)[C@@H](C2)N3)cc(OC)c1OC 14858486 QSSMPCOINVZTOL-WUHRBBMRSA-N 337.372 1.123 0 1 EDAF biogenic C[C@@H]1Cc2cc3nc(CCCN4CCOCC4)n[n+]([O-])c3cc2C1 40413072 IABHDRNSUCTYBQ-CYBMUJFWSA-N 328.416 1.263 0 1 EDAF C[C@@H]1Cn2c(c(NCC3CC3)c(=O)n(Cc3ccncc3)c2=O)N1 82207121 ZWFGGGLZKKFMOH-LLVKDONJSA-N 327.388 1.089 0 1 EDAF COCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](C(C)C)N2 82224146 KCRWOLGSEWIISB-CYBMUJFWSA-N 338.452 1.565 0 1 EDAF CO[C@@H]1C=C2CCN(C)[C@@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4 82230079 DITOENWBJBNZSL-QZWWFDLISA-N 329.352 1.697 0 1 EDAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO 82192707 MVISQLKDHWGGKS-LHMMXAAASA-N 346.427 1.247 0 1 EDAF Cc1cccnc1-c1cc(N2CCN(C(=O)CO)CC2)ncc1Cl 142785404 MLHUQELIVQDZAZ-UHFFFAOYSA-N 346.818 1.746 0 1 EDAF Cc1ccc(S(=O)(=O)N2CC[C@@H]3CO[C@H](CN(C)C)[C@@H]3C2)cc1 299843202 OFMHFUUXGVEGPB-DJIMGWMZSA-N 338.473 1.582 0 1 EDAF O=C(Cc1cccs1)N1C[C@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1 299843504 SLYIHXLODGLIEW-NUEKZKHPSA-N 336.457 1.381 0 1 EDAF Cc1c(F)ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586939410 OBHLKENBOAEADH-VIFPVBQESA-N 337.380 1.783 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587141037 NNVCTQLJSUOYCN-UHFFFAOYSA-N 331.332 1.893 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cncc(Cl)c2[nH]1 586939701 RPAHLNKZOGBZCU-SSDOTTSWSA-N 340.796 1.384 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1ccc(F)cc1F 587368242 LDXYXJBOZYVVDR-UHFFFAOYSA-N 332.266 1.895 0 1 EDAF C[C@@H](c1nc2ccc(S(N)(=O)=O)cc2[nH]1)n1cc(Cl)cn1 587082764 VFOCAZASKQVEIU-ZETCQYMHSA-N 325.781 1.670 0 1 EDAF CN(C)c1ccc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)nc1 587194542 IXVGJZQBWBTJBE-UHFFFAOYSA-N 345.428 1.941 0 1 EDAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2 5783005 LGAYWKOKJKAXDV-LRDDRELGSA-N 343.445 1.508 0 1 EDAF C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@@H]23 13130197 BTHCJHQOYFUIMG-OTFVMHEUSA-N 337.416 1.273 0 1 EDAF CC(C)(C)CN1CCNC(=O)[C@H]1CC(=O)NCCc1ccccc1F 13595893 KDMKDTBNDIRHFJ-MRXNPFEDSA-N 349.450 1.721 0 3 EDAF CN(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1cccc2ccccc12 169334044 KWRBGIRCNAPELQ-UHFFFAOYSA-N 347.382 1.612 0 1 EDAF [O]c1c(O)c2nc(C(=O)O)cc(C(=O)O)c2c2[nH]c(C(=O)O)cc12 100078523 VKRODJWIGYCXIB-UHFFFAOYSA-N 331.216 1.660 0 1 EDAF in-vitro NC1(C(=O)NC[C@@H]2CCCN(Cc3cccc4nonc34)C2)CCC1 67695415 RYBQQGHJPMOMPN-ZDUSSCGKSA-N 343.431 1.432 0 1 EDAF O=c1ccc(-c2ccc(S(=O)(=O)NCc3ccccn3)s2)n[nH]1 20574701 SXKXDFAVBLKQBJ-UHFFFAOYSA-N 348.409 1.372 0 1 EDAF COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O 43063618 GICBCXVRCZFBEW-HNNXBMFYSA-N 338.312 1.184 0 1 EDAF Cc1nsc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1 40423445 AZMDKDLMECFFMX-UHFFFAOYSA-N 347.429 1.961 0 1 EDAF CN(Cc1cccnc1)C[C@H]1OC[C@@H]2CCN(C(=O)C3CC3)C[C@H]12 96064358 WHRIBZOPKILQBW-OKZBNKHCSA-N 329.444 1.787 0 1 EDAF COC[C@H]1CCCN1c1ccc2c(c1)O[C@@H]1CCN(C1)S2(=O)=O 96019190 ZBDYLQZAZYRFBD-ZIAGYGMSSA-N 338.429 1.457 0 3 EDAF CC(C)(C)n1nnc2c1CC[C@H](c1nc(N3CCOCC3)no1)C2 653751513 DOMGNCULJRFQNG-NSHDSACASA-N 332.408 1.525 0 1 EDAF Cc1ccc(CCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1N 587250592 MKVSCEUHLKTRQS-UHFFFAOYSA-N 330.413 1.886 0 1 EDAF CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1[C@H](C)C(=O)O 587389440 AXLRHJBFWYGOPO-ADLMAVQZSA-N 344.367 1.890 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H](C(=O)OC)[C@H]1c1ccc[nH]1 17220858 WJVLFMVJYIMZOE-VBQJREDUSA-N 334.372 1.397 0 1 EDAF Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O 150338590 HSUFSGFLMQWPQR-VDERGJSUSA-N 339.395 1.924 0 1 EDAF Cc1ccoc1C1=NNC(=CN2CCC[C@@H](Cn3cncn3)C2)O1 1857607742 OCUCKHTYWABZII-CYBMUJFWSA-N 328.376 1.672 0 1 EDAF CC(C)Oc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1-n1ccnn1 1857618673 RIZNWLPMBVUTOE-UHFFFAOYSA-N 341.327 1.915 0 1 EDAF COC(=O)c1ccc(S(=O)(=O)NCc2cccc(OC)c2)n1C 2930766 NGYGYHYJDLJPEX-UHFFFAOYSA-N 338.385 1.299 0 3 EDAF CC(=O)OC[C@@]1(O)C=Cc2c(cc3oc(C)cc(=O)c3c2O)OC1 2356391483 XKORDWHNRQVDKB-KRWDZBQOSA-N 332.308 1.507 0 1 EDAF O=C(C1CC1)N1CC2(CN(Cc3ccccc3)C[C@H]3COCCN32)C1 2356288318 ANNKODXKGZVYIR-SFHVURJKSA-N 341.455 1.194 0 1 EDAF CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccco1 25495127 FDERVCFEOHKBSB-VMUDFCTBSA-N 338.356 1.446 0 1 EDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H]3CCC[C@H]4[C@@H](O)C(C(=O)O)=C(C2)[C@@]341 2356769717 LQYKVMISRDUQMK-MNZLYFCTSA-N 347.459 1.709 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@H](CO)C(=O)O)O[C@@H](C(C)(C)O)C3 2356862299 UYXRGRFZYQHHNA-HUUCEWRRSA-N 333.384 1.383 0 1 EDAF CCCN1CC2(CCN(C)CC2)C[C@H]1C(=O)NCCn1cccn1 72433530 XZIDKONVKCKAFP-INIZCTEOSA-N 333.480 1.196 0 1 EDAF COCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@@H](C(C)C)N2 82224149 KCRWOLGSEWIISB-ZDUSSCGKSA-N 338.452 1.565 0 1 EDAF CC(C)n1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](C)CN2 82211371 XCRQOJNMLREUTP-LLVKDONJSA-N 330.388 1.895 0 1 EDAF C[C@@]1(c2cc(N)ccc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1 146656351 IDSDTWJEZXHWKO-KBPBESRZSA-N 343.836 1.292 0 1 EDAF CC(C)NC1=NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2S1 95581292 VMXJRTOOXHLJGQ-UHFFFAOYSA-N 334.444 1.239 0 1 EDAF CC(C)C[C@@H]1C(=O)N([C@H](C(=O)O)[C@@H](C)O)C(=O)[C@@H]1c1ccc(O)cc1 473197574 BWHFMRPEUIYDIE-KAOXEZKKSA-N 349.383 1.341 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(=O)Nc2ccc(F)cc21 962931626 OPHRNMPHBCRQRU-IBGZPJMESA-N 339.370 1.869 0 1 EDAF COC(=O)[C@H]1[C@H](/C=C/c2ccccc2)[C@@H](C(=O)OC)C(=O)C[C@]1(C)O 278675 QIHLJTBQJBLTBV-SUWIAPMYSA-N 346.379 1.618 0 1 EDAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)[C@H]1CCN1 168562369 UVUKTIGEZULZMN-MRXNPFEDSA-N 338.411 1.540 0 1 EDAF CCN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1 1857581745 IZBOEIJYGHZPLO-UHFFFAOYSA-N 331.460 1.721 0 1 EDAF N#CN1CC[C@@H](NC(=O)c2ccnc(N3CCc4ccccc4C3)c2)C1 1857610153 GPFFVTDRKDVTRS-GOSISDBHSA-N 347.422 1.929 0 1 EDAF CC(C)(C)OC(=O)N1CCC(C(=O)NC/C=C/c2c[nH]c(=N)[nH]2)CC1 1857761937 CHBPDVYXONOTED-SNAWJCMRSA-N 349.435 1.599 0 1 EDAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1 2356435127 RVXNORLERZFOTB-OOKRNFQXSA-N 348.439 1.881 0 1 EDAF O=C(OCN1C(=O)C[C@@H]1S(=O)(=O)c1ccccc1)c1ccccc1 26013829 ZXUZSFADNJWSAC-INIZCTEOSA-N 345.376 1.833 0 1 EDAF N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C\F)C1 28477573 ZFJVJVDQRNKOLC-FIFYQCSRSA-N 335.310 1.774 0 1 EDAF CN1CCN([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1 20441671 ZVYXEYXGYWDUEV-SJORKVTESA-N 337.489 1.524 0 3 EDAF N[C@H](C(=O)NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1 218910086 IZNUUHDRNKARPZ-OALUTQOASA-N 339.439 1.222 0 1 EDAF CC(=O)O[C@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5 73404346 BIGUPJIJZYZJMV-MGHWNKPDSA-N 329.352 1.319 0 1 EDAF O=C(NC[C@H]1N=Cc2cncnc21)[C@H](c1ccccc1)N1CCC1=O 49771999 INHKMZCZPKNXJG-PBHICJAKSA-N 335.367 1.040 0 1 EDAF Cc1occc1C(=O)N1C[C@H]2OCCN(CCN3CCCC3)[C@@H]2C1 299841777 ISHCBBCRWNCQOU-IAGOWNOFSA-N 333.432 1.209 0 1 EDAF CC(C)CNC(=O)[C@H]1CCS(=O)(=O)[C@H]2CN(CC(C)C)C[C@@H]12 299842573 SYKGXPZCLBMVMA-KKUMJFAQSA-N 330.494 1.150 0 1 EDAF O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(O)cc1 299860760 JVNONESVQWQOOT-JTQLQIEISA-N 326.399 1.254 0 1 EDAF CCc1ccnc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cnn12 653779508 FHJUYUYSMVDNAA-BRDZXLPHSA-N 340.427 1.961 0 1 EDAF CCOc1n[nH]c(-c2nc3c(O)nc(N)nc3[nH]2)c1Br 586980431 YRVVNEKDUOXGFD-UHFFFAOYSA-N 340.141 1.192 0 1 EDAF COC(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966486 FRNJDYOGKGGHTG-UHFFFAOYSA-N 332.341 1.843 0 1 EDAF COC(=O)C[C@]1(c2cnn(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433448 YKCSWSJHXSGWTC-FZKQIMNGSA-N 342.351 1.635 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccnc(O)c3[nH]2)cc1 586925750 JCSSKTPTPJBXES-UHFFFAOYSA-N 345.380 1.883 0 1 EDAF O=C(O)CNC(=O)[C@H]1CSc2ncc3c4ccccc4nc-3n21 13480432 ZPXJZOIRMZYIAP-LLVKDONJSA-N 328.353 1.384 0 1 EDAF endogenous,in-man CC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 224775 CERGAIYXOYAOSI-NUTSUAAWSA-N 330.428 1.879 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100054079 JLVNEHKORQFVQJ-HVXNZKGKSA-N 343.423 1.317 0 1 EDAF world N[C@@H]1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 26159228 ZRJJMZPCLVORJB-MRVPVSSYSA-N 349.337 1.850 0 1 EDAF S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)N[C@H]1C[C@@H]2C=C[C@H]1C2 102932703 DRSWSIYULRPJJV-JAYDOHCTSA-N 334.514 1.759 0 1 EDAF NS(=O)(=O)c1cccc(Nc2nccc(-c3ccccn3)n2)c1 26648728 VFQOHWQAYQIJDO-UHFFFAOYSA-N 327.369 1.930 0 1 EDAF CC1(C)O[C@H]2C=C[C@H](NCc3c[nH]c4nc(N)nc(S)c34)[C@H]2O1 29463880 WTHWBWPROVKKDZ-ATZCPNFKSA-N 333.417 1.377 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](OC)[C@@H](OC)C3=CCN(C2)[C@@H]31 2356567058 FPAWRSVLGAFJGM-VMXHOPILSA-N 347.411 1.316 0 1 EDAF COc1cc(/C=C/CO)ccc1O[C@H](CO)[C@@H](O)c1ccc(O)cc1 43023120 YCPLFSHHVNUIPO-KTBRJVSMSA-N 346.379 1.880 0 1 EDAF CC(C)C[C@H](CC(=O)O)NC(=O)C[C@@H](C)NC(=O)C[C@H](N)C(C)C 95635565 IUVBKBWWRUPUTB-MCIONIFRSA-N 343.468 1.260 0 1 EDAF in-vitro CC(=O)Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 32164231 GMLREHXYJDLZOU-SCCROHOISA-N 327.380 1.418 0 1 EDAF biogenic CCOC(=O)[C@@H]1CNCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440139 OPYVGAFPNOXLHS-VBHSOAQHSA-N 331.368 1.354 0 1 EDAF COc1ccc2c(c1OC)[C@H](c1cc3n(n1)CCNC3)N(C)[C@@H](C)C2 962618801 CFOUFTGXIZODHI-SGTLLEGYSA-N 342.443 1.969 0 1 EDAF O=C(NCc1ccccc1F)[C@@]1(O)CCN(c2ccccc2)C1=O 147124356 IQELGVVHVJRQOZ-SFHVURJKSA-N 328.343 1.610 0 1 EDAF C[C@@H](O)CNC[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857556260 XIBYNXAWOGGRDR-HAHUYXNQSA-N 325.449 1.322 0 1 EDAF Cc1c(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)oc2cc(F)ccc12 1857654055 SMRPARLQNTVFLB-VIFPVBQESA-N 334.303 1.977 0 1 EDAF CCOC(=O)c1c(Cl)c(C)nn1-c1nc(OC)cc(OC)n1 384930 COZWCSIKXOWTOD-UHFFFAOYSA-N 326.740 1.818 0 3 EDAF COc1cccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)c1 40762581 ZOWUQBZETYDDTP-UHFFFAOYSA-N 325.324 1.824 0 1 EDAF NNC(=S)Nc1ccc(-c2nnc(S)o2)cc1Br 72173209 TYWOHOVQCQCCTP-UHFFFAOYSA-N 346.235 1.948 0 1 EDAF N=C1c2c(C(N)=O)nc(-c3ccccc3O)n2CN1c1ccc(O)cc1 49113337 ZCSCJDHELUFNBQ-UHFFFAOYSA-N 349.350 1.863 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 238770074 USXFRULVYXYYMD-HOTGVXAUSA-N 332.308 1.792 0 1 EDAF Cc1nnc(CCNC(=O)c2cc(O)n(-c3ccccc3)n2)s1 618020306 YQXGESZEOCCYIJ-UHFFFAOYSA-N 329.385 1.710 0 1 EDAF O=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1CCN1CCCC1 299842428 QZMCWBLPKWKNOG-FUHWJXTLSA-N 331.435 1.812 0 1 EDAF Cc1c(Br)cnc2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc12 587970989 QBSDHJGHAPYHDD-POBXSPIYSA-N 340.133 1.528 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3c(O)ncnc3[nH]2)CCC(O)CC1 587237193 MHZVEXAGMBDKII-UHFFFAOYSA-N 349.391 1.713 0 1 EDAF COC(=O)C1CC2(C1)CC1(C2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962918564 ILNHYKJPOKVILA-BRSFZERKSA-N 333.359 1.983 0 1 EDAF Clc1ccc2c(=NC3=NC[C@@]4(CN5CCC4CC5)O3)nc[nH]n12 1772589616 ATIMCFKVAJMJPB-HNNXBMFYSA-N 332.795 1.067 0 1 EDAF CN(Cc1ccon1)C[C@]1(O)CCCN(Cc2ccccc2F)C1=O 12298753 KPPGOHRTHWXSAA-GOSISDBHSA-N 347.390 1.799 0 1 EDAF O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccccc1 13651430 VJBYZBRBJQSEOE-KRWDZBQOSA-N 342.376 1.133 0 1 EDAF C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)O 13679009 YITXAXNUROIUBD-VIFPVBQESA-N 343.339 1.084 0 1 EDAF Nc1ncnc2c1c(-c1ccc(F)cc1)cn2[C@@H]1O[C@H](CO)C[C@H]1O 1857599548 VBQGYWOGXBCKQU-XTQGRXLLSA-N 344.346 1.460 0 1 EDAF CC[C@@H](C)NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 6839517 XKOPSVNGLPQVLS-SNVBAGLBSA-N 333.413 1.903 0 1 EDAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NC(C)(C)C 8604739 VNECKDAPRCOLHJ-UHFFFAOYSA-N 344.337 1.977 0 1 EDAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)n1c(=O)n(C)c3ccccc31)C2 100649621 DCOGEEWNMPJNBA-ZIAGYGMSSA-N 328.416 1.913 0 1 EDAF Cc1ccc(CN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NC3CC3)[C@@H]4C2=O)cc1 104057037 MRDDCSOUBMQAIJ-MIALQEHNSA-N 338.407 1.556 0 1 EDAF c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CC4)CO[C@H]32)cc1 2356823403 GMIBKZQXVDRUBG-JJXSEGSLSA-N 327.388 1.047 0 1 EDAF C[C@H]1CCN(C(=O)[C@@H]2CCOC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 34334517 IGNOXKOLEZVMMV-GUTXKFCHSA-N 343.431 1.668 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nc2ccccc2[nH]1 195418149 RJTTUJDDUGOVSG-IDMWTJEOSA-N 336.351 1.309 0 1 EDAF COc1cc(C(=O)N[C@@H]2CCCCN(C)C2=O)cc(OC)c1OC 199260907 OAUVNRSXGIXLPA-GFCCVEGCSA-N 336.388 1.453 0 3 EDAF COc1ccc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cn1 95557166 JJRKQAAMIWSSRQ-UHFFFAOYSA-N 339.359 1.464 0 1 EDAF CCN1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1 653859555 DZBINHLBGFOGIK-UHFFFAOYSA-N 342.443 1.639 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(N(C)CC(=O)O)nc1)O2 587388121 WODROPXJOLYUSW-CQSZACIVSA-N 342.355 1.595 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@@H](C(=O)O)[C@H]21 587485825 RBVYTXDCMBMHBW-OKFUAKNZSA-N 331.368 1.741 0 1 EDAF N=c1[nH]cc2nc(CCN(CCC(=O)O)Cc3ccccc3)nc-2[nH]1 587193790 QKHUUFGOMFLXMM-UHFFFAOYSA-N 340.387 1.236 0 1 EDAF CO[C@@H]1C[C@H]([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)[C@H](OC)O1 962927414 QYCMKMVXDOBBQI-KYHPRHEASA-N 334.416 1.557 0 1 EDAF O=C(c1nnn(-c2cccc3ccccc23)n1)N1CCC(CO)CC1 1772656296 RODMMJICQSCKCM-UHFFFAOYSA-N 337.383 1.660 0 1 EDAF COC[C@H]1OS(=O)(=O)N[C@H](CC(=O)SC(C)(C)C)[C@@H]1C 12472487 MBNYXAQOZRSDIH-IVZWLZJFSA-N 325.452 1.319 0 1 EDAF CCOC(=O)[C@@H]1C(COC(=O)/C=C/c2ccco2)=NC(=O)N[C@@H]1C 169691962 UMUJWZKQOJLGDI-FURRENSISA-N 334.328 1.568 0 1 EDAF C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C)C(N)=O 1857282 SKDIJEZBZPZEFI-JGVFFNPUSA-N 331.294 1.270 0 1 EDAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccco2)C1 2493264 OUXTVBMCJDBIQN-RDBSUJKOSA-N 338.404 1.176 0 1 EDAF CCOP(=O)(C[C@H]1C[C@@H](N2C=C[C@@H](N)NC2=O)ON1C)OCC 28708511 UJYXZZQTMDYNSM-WOPDTQHZSA-N 348.340 1.038 0 1 EDAF COc1ccc(Br)c(OC)c1C(=O)NC[C@H]1CCCN1 28261190 JWLWCWUTIRTMCX-SECBINFHSA-N 343.221 1.948 0 1 EDAF CNC(=O)c1cc2c(s1)[C@@H](N1CCCCC1=O)[C@H](O)C(C)(C)O2 27517794 KETKJWHLRYUQFH-OCCSQVGLSA-N 338.429 1.693 0 1 EDAF CN1CN(CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C1=O 40575807 AFSFRCXVEOCQOS-AWEZNQCLSA-N 347.415 1.381 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCCC1=CCCCC1 195393240 GOAMFDINFKIMQQ-JHNDHUHGSA-N 328.412 1.800 0 1 EDAF C[C@H]1C[C@@]2(C)CC(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@@]1(C)O2)[C@H]34 238738568 DNEINKNDPRUHLP-JDQHRARRSA-N 337.416 1.513 0 1 EDAF Cn1cc(-c2cnc3nnn(Cc4ccc5c(c4)CCO5)c3n2)cn1 95554249 RDULYZJLNXXKAK-UHFFFAOYSA-N 333.355 1.605 0 1 EDAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(CC2CC2)C1 95865588 VBWSXOPVXBUGPE-INIZCTEOSA-N 341.455 1.787 0 1 EDAF CCOC(=O)c1cn(C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)nn1 587391110 KQKUVKQMFOLHLH-KRWDZBQOSA-N 344.371 1.770 0 1 EDAF COc1ccc(C=O)c2cc(-c3nc4c(O)nc(O)nc4[nH]3)oc12 586902711 BWRZAPCKDODNIM-UHFFFAOYSA-N 326.268 1.998 0 1 EDAF NS(=O)(=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587245020 UROYJGDMNOLIBT-HJWRWDBZSA-N 342.380 1.862 0 1 EDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](Cc2ccccc2)(C(=O)O)N1 962898793 OPUMJEDWDXKBLX-YJBOKZPZSA-N 329.327 1.947 0 1 EDAF N[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC(Br)=NO1 1857557094 YCFJRGYDFSBAIE-ONGXEEELSA-N 330.157 1.267 0 1 EDAF CCCCNC(=O)[C@@H]1CCCN1S(=O)(=O)CCc1ccccc1 13441861 HWLZHYNPBCXQNK-INIZCTEOSA-N 338.473 1.940 0 1 EDAF O=C1[C@H]2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 13760037 KZCSRUFBZKPHIU-OAHLLOKOSA-N 332.379 1.332 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1cccnc1 150338604 OWXFZDWSURDISF-RFHZTLPTSA-N 326.356 1.010 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1cccnc1 169302918 JGLYHJDZUWEWNL-HNNXBMFYSA-N 331.397 1.801 0 1 EDAF O[C@H]1C[C@@](CNCc2ccccn2)(COc2cccnc2)C[C@H]1O 1857614144 UYIFLKZZNMUTOM-PIIMJCKOSA-N 329.400 1.147 0 1 EDAF COc1cc(C(=O)N2C[C@H]3C[C@@H](CN(C)C3)C2)cc(OC)c1OC 1842231 HSEBSJBVEGKMCP-STQMWFEESA-N 334.416 1.736 0 1 EDAF CC(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C(C)(C)C)n1 2356288972 NLPQWFKFLGSNPT-NXOAAHMSSA-N 335.492 1.920 0 1 EDAF C[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)O[C@@H]([C@H](C)C=CC(=O)O)[C@@H](C)[C@H](O)[C@H]2C 2356470054 LLALUPXXNUSSKT-JSBLVWJTSA-N 342.432 1.797 0 1 EDAF O=C(NCc1ccncc1)c1nc(-c2cccs2)[nH]c(=O)c1O 28820265 MXIZRVPIYDOHPG-UHFFFAOYSA-N 328.353 1.529 0 1 EDAF CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)nc3)C2=O)CC1 64726194 SBTZJQPZGAILQH-UHFFFAOYSA-N 341.198 1.306 0 1 EDAF CN1CCC[C@H]1COC(=O)CNC(=O)c1coc(-c2cccs2)n1 82084967 SKTVUWNFSWTPNI-NSHDSACASA-N 349.412 1.770 0 1 EDAF CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@H]3[C@H](O)[C@H](O)CN32)cc1 89455850 QXPSLCODOUKVQZ-IEWDOMPSSA-N 333.472 1.846 0 1 EDAF Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCCN)c12 96914052 WCLXLZCXLHJTLC-UHFFFAOYSA-N 347.415 1.286 0 1 EDAF NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(F)cc3)nn2)cc1 96908718 KYHFEXDYGOYACU-UHFFFAOYSA-N 332.360 1.780 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(SC(F)(F)F)cc2[nH]1 586943193 VVQNNXNXKZFMBC-UHFFFAOYSA-N 340.352 1.729 0 1 EDAF C=C(C(=O)O)c1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O 587941694 QLGXLZZUYNMFFV-UHFFFAOYSA-N 341.117 1.437 0 1 EDAF COC(=O)[C@@H]1C(=O)C[C@@]2(CC1(C)C)NCCc1c(C(=O)O)cccc12 963128057 ZMLUPLWJSFCGFU-KXBFYZLASA-N 345.395 1.904 0 1 EDAF CCCCCn1c(C)cc(=O)n(CC(=O)NC2CCCCC2)c1=O 1772617248 COWXSBOMBDIYPZ-UHFFFAOYSA-N 335.448 1.958 0 1 EDAF CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)NCCNC(C)=O 5415487 XHMCNLJQBFEYIE-GJZGRUSLSA-N 340.468 1.095 0 1 EDAF biogenic Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 150338593 NWQIEGJKQLJRSK-XOUADPBQSA-N 339.395 1.924 0 1 EDAF CN(C)CC(C)(C)CNc1c(NCC(C)(C)CN(C)C)c(=O)c1=O 169326105 FZMIUPTWRPWGOG-UHFFFAOYSA-N 338.496 1.282 0 1 EDAF C[C@@H](NC(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169355098 OOCQXOJFFJJXLF-CVNCSBKSSA-N 326.356 1.356 0 1 EDAF COC1CCC2(CC1)Cc1cc(F)ccc1[C@]21N=C(N)N(C)C1=O 201249372 ZLQZLAZHCCXZEO-ZTUNLMCQSA-N 331.391 1.939 0 1 EDAF CC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1N 26497153 LLBUOYDSNCGQRJ-UHFFFAOYSA-N 329.403 1.477 0 1 EDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccnc3C)c2n1 28570975 KLRYTDVBZYJMDJ-UHFFFAOYSA-N 327.392 1.666 0 1 EDAF Cn1c(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)nc2ccccc21 2356584348 BYMXJKYQZAKNEP-GVXRKXQCSA-N 337.423 1.941 0 1 EDAF c1ccn(-c2nnn(CCCCCn3nnc(-n4cccc4)n3)n2)c1 73311772 UQLLXYIUEYOFKJ-UHFFFAOYSA-N 338.379 1.112 0 1 EDAF COc1cc2c(cc1O)[C@@H]1Oc3cc4c(cc3[C@]1(O)CO2)OCO4 14648496 PAURLKLZDUKKLK-DLBZAZTESA-N 330.292 1.843 0 1 EDAF biogenic CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12 45355000 HBBIFWIMEWGNHN-KLHDSHLOSA-N 331.372 1.837 0 1 EDAF CC(C)(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2 82204682 GPXVDFAAPSBRSI-UHFFFAOYSA-N 343.431 1.727 0 1 EDAF CNc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 49073264 QXAKKDDDYAESLJ-UHFFFAOYSA-N 349.398 1.860 0 1 EDAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(N)=O)cs1 82074483 UXDKQASQZUFEIN-GFCCVEGCSA-N 333.413 1.506 0 1 EDAF Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N 299863939 QKWGWGPPWPQNFZ-INIZCTEOSA-N 338.367 1.758 0 1 EDAF Oc1nc(S)nc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12 587128058 GCMIBNBSOWOYPB-UHFFFAOYSA-N 336.287 1.390 0 1 EDAF O=C1CCc2cc3nc(CNC(=O)c4cscn4)[nH]c3cc2N1 587027830 HZTAMJMGOLTUEN-UHFFFAOYSA-N 327.369 1.834 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587970924 OPWDZHHBLKPMJO-ZSBIGDGJSA-N 330.275 1.387 0 1 EDAF CN1C(=O)C[C@](CCCN2C(=O)C=CC2=O)(c2ccccc2)C1=O 169316458 CVEDGZBAXYKKBO-GOSISDBHSA-N 326.352 1.018 0 1 EDAF O=C(OCc1cn(Cc2ccc(F)cc2F)nn1)N1CCOCC1 203463115 FXESVBRZSHQJHX-UHFFFAOYSA-N 338.314 1.573 0 3 EDAF COc1ccc2c(c1)[n+]([O-])c(-c1ccc(OC)c(OC)c1)c(N)[n+]2[O-] 1616422 WJDYCUSYCLNGOA-UHFFFAOYSA-N 343.339 1.382 0 1 EDAF COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N(C)C)nc21 4238897 OBESOJAGGDLTAN-UHFFFAOYSA-N 343.362 1.705 0 1 EDAF CNC(=O)[C@@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NCC1CC1 2356295742 XTWRFQOVWDVNPW-NVXWUHKLSA-N 345.443 1.473 0 1 EDAF O[C@H]1[C@H](n2cnc3ccccc32)[C@H]2OC[C@@H](O2)[C@@H]1NCC1CCCC1 2356297190 PTGFBKITBJXYKL-SPOLIRPYSA-N 343.427 1.842 0 1 EDAF Cn1c(CO[C@@H]2CN(S(C)(=O)=O)C[C@@H]2F)nc2ccccc21 2356299122 XTVHIKCVKPWHGJ-GXFFZTMASA-N 327.381 1.072 0 1 EDAF CCOC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)OCc1ccccc1 26574699 BIQVHQKOOOFUEK-CFRMROPGSA-N 334.372 1.666 0 1 EDAF CN1CCC(CNC(=O)c2cc3nc(O)c4ccccc4n3n2)CC1 43071620 NPZPIVCRGSTVGU-UHFFFAOYSA-N 339.399 1.660 0 1 EDAF COC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1 653866661 YECKVFUJDPTXED-RCCFBDPRSA-N 327.380 1.916 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2NNC(=S)N2)N1 587842482 FPNOUKQPZALPPC-KLDFYJGESA-N 345.241 1.472 0 1 EDAF COc1cc2c3c(c1)O[C@]1(C(=O)N(CO)c4ccccc41)[C@@H](C2)C3=O 587436411 QGQCYRHWWRIRFK-DJJJIMSYSA-N 337.331 1.635 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CS(=O)(=O)C2 587613667 OYXQTKAACWSMCM-ZDUSSCGKSA-N 332.333 1.521 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2c(Br)ccnc2[nH]1 586931213 YQZIATLDZZTRKN-UHFFFAOYSA-N 333.211 1.154 0 1 EDAF CC1CCC(NS(=O)(=O)Cc2nc3cnnc(O)c3[nH]2)CC1 586952587 IWNKEAQCDBIZFC-UHFFFAOYSA-N 325.394 1.057 0 1 EDAF COCCN1CC[C@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962727977 BNPGHBUZUCHCSW-GOEBONIOSA-N 342.361 1.880 0 1 EDAF CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5 15266240 NWAYYOQRSAEORM-XKDXWZMYSA-N 329.352 1.103 0 1 EDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1ccccn1)CC2 1857656470 PCDCURMLBMEOMI-UHFFFAOYSA-N 326.404 1.117 0 1 EDAF O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(CN1CCCC1)c1ccccc1 26838521 MQGIKBKSVZKOGG-AZUAARDMSA-N 344.455 1.607 0 1 EDAF N=C(N)NCCCCCCNS(=O)(=O)c1cccc2cnccc12 27522840 BXVWRBBVAMOWKB-UHFFFAOYSA-N 349.460 1.557 0 1 EDAF O=C(O)CCCC[C@H](O)[C@H](O)CCCCCC[C@@H]1CC[C@H](O)[C@@H]1O 2356598743 ZYGNYPSDDFZPTR-KCYAQADSSA-N 346.464 1.826 0 1 EDAF CO[C@H]1C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=C[C@@H]1O 2356652514 GLCODCHWRNNCKH-LNMJFAINSA-N 329.396 1.619 0 1 EDAF N[C@H]1CN(c2ccn3cnnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F 28707353 BVGLFSCRZQKKNX-OTYXRUKQSA-N 348.332 1.863 0 1 EDAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@@H](O)O[C@@H](C)C3 2356793709 HMEVTIABBNMIHI-MUCOVADDSA-N 336.296 1.246 0 1 EDAF CCN(CCN1C=CN(C)/C1=C/N=O)S(=O)(=O)c1ccccc1 148133513 NLKOGUIAUNLUIU-SQFISAMPSA-N 336.417 1.981 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1 95592989 XWVDFYMCQBYNTI-UHFFFAOYSA-N 329.381 1.679 0 1 EDAF C[C@H]1C[C@@H]([C@H]2CC[C@@H]3N2CCCC[C@]32OC(=O)[C@H](C)[C@H]2O)OC1=O 238767533 UWDIPKSFCOQITE-JBVSRWHXSA-N 337.416 1.248 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)n1ccnc1)O2 621434318 NUNNOGRMEJNFPN-FEHORTKBSA-N 349.390 1.896 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1 587970534 JSHBYRSPOJTBPK-KVSKUHBBSA-N 343.108 1.963 0 1 EDAF CNC(=O)[C@@H]1C[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587236128 SUEROSIQELWWRS-GHMZBOCLSA-N 338.371 1.472 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3CN[C@H](C(=O)O)[C@@H]3C1)O2 587398129 CETHHBGNOKMPGK-WHXXKALZSA-N 330.384 1.754 0 1 EDAF O=C(O)c1ccccc1[C@]1(C(=O)O)NCCc2nc3ccccn3c21 962981860 GCMMZTMJPDZOOJ-SFHVURJKSA-N 337.335 1.506 0 1 EDAF CC1(C)C(=O)OC[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976754 OGRIKNYXMSUKFX-PSLIRLAXSA-N 345.729 1.995 0 1 EDAF COC1=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O 169318031 PDSGHQZJNHVKQI-YRUKQKQLSA-N 329.396 1.475 0 1 EDAF CC(C)NC[C@H](O)COc1ccccc1OC[C@@H](O)CNC(C)C 169332724 TZHNGSBHFRGRNZ-HOTGVXAUSA-N 340.464 1.162 0 1 EDAF CC(=O)c1cccc(OC(=O)C2=C3NS(=O)(=O)C=CN3C=CC2)c1 169691446 FCGYYOYXLZEKOT-UHFFFAOYSA-N 346.364 1.630 0 1 EDAF CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1n[nH]c(=O)c2c1CCCC2 167326444 NSWHRZNKVXVUPP-LBPRGKRZSA-N 348.447 1.400 0 1 EDAF CC[C@H](O)CC[C@@H](C1=C(O)[C@@H](C)OC1=O)C1=C(O)[C@@H](C)O[C@H]1O 1857563172 RDLFKHSAGGGPCI-DBOLNYSMSA-N 328.361 1.460 0 1 EDAF Cn1cc2c(nc(=NCCCCCN)n3nc(-c4ccco4)nc23)[nH]1 1857567836 NHQROUWVSXVXIA-UHFFFAOYSA-N 340.391 1.234 0 1 EDAF C[C@]12CC[C@@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@]12O)[C@@](O)(CO)C3 2356336585 LUDCZDMFSBTRDU-XEWLNOQQSA-N 348.439 1.693 0 1 EDAF COC1CCN(c2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1 101473300 QHAATMMXBJGPGW-UHFFFAOYSA-N 325.372 1.928 0 1 EDAF CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1cccc2c1no[n+]2[O-] 29221376 GLFAUFRWMLFWIN-PKVLTRFUSA-N 346.299 1.944 0 1 EDAF CCn1cnc2c(Nc3cccc(OC)c3)nc(NCCN)nc21 28018061 HGYWOTOKOXQKSV-UHFFFAOYSA-N 327.392 1.969 0 1 EDAF CCCCS(=O)(=O)NCCCCCNS(=O)(=O)CCCC 28825702 ZFJVJDMUMBSKGV-UHFFFAOYSA-N 342.527 1.596 0 1 EDAF CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21 22939288 QVSGADMNEWLGPY-UHFFFAOYSA-N 345.447 1.189 0 1 EDAF CN1C(=O)[C@H](Cc2c(O)cccc2O)NC(=O)[C@H]1Cc1ccccc1 14584988 WAQWPKZDXPFASC-LSDHHAIUSA-N 340.379 1.208 0 1 EDAF biogenic O=C1OCCN1c1cccc(-n2c(=O)[nH]c3c(Cl)ncnc32)c1 73198468 QORSGTGSEYISKI-UHFFFAOYSA-N 331.719 1.719 0 1 EDAF CCCCc1nc2nc(N(C[C@@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231467 NPEGRYCTWYRBCK-VXGBXAGGSA-N 334.420 1.229 0 1 EDAF COC(=O)CNc1nc(N2CCN(c3ccccn3)CC2)ncc1C 82203829 JNUDNJIKZUMJFJ-UHFFFAOYSA-N 342.403 1.092 0 1 EDAF CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1 49054020 PWAINXTYUTUOAR-UHFFFAOYSA-N 337.426 1.630 0 1 EDAF CCS(=O)(=O)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 96080747 CAVGFTZFRIZROS-OCCSQVGLSA-N 326.393 1.066 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3nc(Cl)ncc3[nH]2)o1 586930270 BGOKVCODZKCHGI-UHFFFAOYSA-N 327.753 1.517 0 1 EDAF NCCOCCOCCc1nc2ccc(Br)nc2[nH]1 587245631 BRAQRIVREQGWTM-UHFFFAOYSA-N 329.198 1.255 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587255491 HYTHBJGZAQBGJZ-SECBINFHSA-N 346.387 1.495 0 1 EDAF COc1cc2c3c(c1)O[C@]1(C=C(C)N(CC(=O)O)C(=O)C1)[C@@H](C2)C3=O 587435042 CVEHATZXSMVGRT-SGTLLEGYSA-N 343.335 1.402 0 1 EDAF CCOC(=O)C1[C@@H]2CC3(C[C@@H]12)N[C@H](C(=O)O)Cc1ccc(O)c(C)c13 963549096 IWEYFAOGLQZZKH-ALASLERGSA-N 345.395 1.714 0 1 EDAF COC(=O)[C@H](OC)[C@@]1(C)NCCc2cc3cccc(OC)c3nc21 963062042 WCEJFNVOSLZMCC-WMZOPIPTSA-N 330.384 1.792 0 1 EDAF COc1ccc2c(c1)O[C@H](C)CN(CC(=O)NCc1ccncc1)C2 12077929 GBMJVISKSAIFBD-CQSZACIVSA-N 341.411 1.990 0 1 EDAF CC[C@@]12CC[C@@H]3N(C)c4ccccc4[C@@]34CCN(C[C@H](O)[C@H]1O)[C@@H]24 169650815 HNFOUVJIZWNPKP-GXUNQHPWSA-N 328.456 1.743 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@@H]23)cc1 2356320949 ARKZCTPRQBCZQG-QLFBSQMISA-N 344.415 1.240 0 1 EDAF Nc1nc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1 27653578 JGBYVMYQOZKOBP-UHFFFAOYSA-N 326.326 1.728 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2)[C@H]1O)c1ccc(F)cc1 2356524383 BRPAPPOOFUQKLQ-FGTMMUONSA-N 344.386 1.474 0 1 EDAF CC(C)N1C(=O)[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)CCN2C1=O 3842125 KXSNMSGDINGDPJ-OAHLLOKOSA-N 344.415 1.250 0 1 EDAF biogenic CCCc1nnsc1C(=O)N[C@@H](C1CCNCC1)C1CC(O)C1 230504454 KDHFMAUJUFJEJF-YIZWMMSDSA-N 338.477 1.360 0 1 EDAF C=CS(=O)(=O)N1CCN(Cc2ccc(OC)c(OC)c2)CC1 618020239 OZPORPVZCHTEED-UHFFFAOYSA-N 326.418 1.295 0 1 EDAF CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 473089897 MQLJDUUMKHBXQY-QJPTWQEYSA-N 326.422 1.550 0 1 EDAF C[C@@H](Oc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1)C(=O)O 587553514 BZFTZCDMPXEKDQ-MRVPVSSYSA-N 327.296 1.955 0 1 EDAF C[C@@]1(CN2C(=O)COCC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517556 PQLKOQDCFHTHBG-IBGZPJMESA-N 343.379 1.675 0 1 EDAF CN1CCN(CCC(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 587653542 BMVYJLAMPPCQDJ-UHFFFAOYSA-N 334.807 1.328 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1c(C)nn(C)c1C)O2 587389727 IZGQTCPUXDXJQB-QGZVFWFLSA-N 329.356 1.873 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4CN[C@@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587440537 OXDBQTSWQCRGNS-WUHVWSTDSA-N 343.379 1.654 0 1 EDAF O=C1C[C@@]2(CC3(CC3)N1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963234532 QPGCGRZZQANHNU-KXBFYZLASA-N 337.379 1.472 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)[C@H](OC)C3=CCN(C2)[C@H]31 205374828 FPAWRSVLGAFJGM-ZWJWXYIHSA-N 347.411 1.316 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](OC2=O)[C@H](OC)C=C2CCN(C)[C@@H]21 2356410904 FBVWMHJCAYNZRK-VSZNYVQBSA-N 345.395 1.986 0 1 EDAF CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 4730966 MDZLOXIZTBGBQW-RMHZUWNSSA-N 338.363 1.635 0 1 EDAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCC2CC2)n1 2356289501 WNLUFNZTIYVIND-HZMVEIRTSA-N 333.476 1.674 0 1 EDAF C[C@H](NC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1)C(=O)O 28469814 QJQSDYMCCOCSDF-WMLDXEAASA-N 326.396 1.977 0 1 EDAF CCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CC2)nn1 8635785 RPVCGEQIMSTRTM-XYPHTWIQSA-N 331.464 1.610 0 1 EDAF biogenic Cc1ccccc1CNC(=O)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 61904894 ALXWYNYATZJINQ-RRFJBIMHSA-N 348.424 1.565 0 3 EDAF NCCN(CCO)CCOC(=O)c1csc(-c2ccccc2)n1 82074697 ZTLWNVFACLGUFN-UHFFFAOYSA-N 335.429 1.220 0 1 EDAF CCCN1C(=O)C(=O)N[C@@H]2C[C@@H](c3noc(-c4ccco4)n3)CC[C@@H]21 618016500 KTPLTMFRMCXUDL-TUAOUCFPSA-N 344.371 1.703 0 1 EDAF O=C(COC[C@@H]1CC[C@H]2[C@@H](CCN2c2ncccn2)O1)N1CCCC1 299842232 MFHLWBZPDFHMFW-HRCADAONSA-N 346.431 1.242 0 1 EDAF COC(Cn1nc(-c2c[nH]c3nccc-3c2)c2c(N)ncnc21)OC 653844301 KQKZILMPSBAFGB-UHFFFAOYSA-N 339.359 1.522 0 1 EDAF CS(=O)(=O)c1ccc2nc(-c3cccc(N)c3C(=O)O)[nH]c2c1 587250305 MHVUJIHELKEMIP-UHFFFAOYSA-N 331.353 1.914 0 1 EDAF C[C@]1([C@H](N)NO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337526 PSTQCIKQTKKUFN-UAGQMJEPSA-N 332.331 1.913 0 1 EDAF Nc1c(O)cccc1-c1[nH]c2c(C(=O)O)cccc2c1[C@@H](N)C(=O)O 587637463 DDOGPTRMVLELDG-CYBMUJFWSA-N 341.323 1.905 0 1 EDAF CC[C@]1(C(C)(C)C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220040 VAEPBGIPPJTYSR-ZJNRKIDTSA-N 330.432 1.819 0 1 EDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23 2356511768 HKODIGSRFALUTA-MKXCTONWSA-N 335.400 1.193 0 1 EDAF Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O 72177740 JCVDCQUBUORXOS-UHFFFAOYSA-N 334.763 1.203 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N[C@@H](C)CO 82198582 XRUDNOGYOJDEKA-BYWZMDOFSA-N 326.437 1.236 0 1 EDAF O=C(Nc1cnc([C@@H](O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1 40956163 HQUHIFJYWDRNKH-ZDUSSCGKSA-N 332.747 1.889 0 1 EDAF COCCOCCOCCn1ccc2c3c(N)nc(N)nc3ccc21 45303145 LFQMGSPQWICMGO-UHFFFAOYSA-N 345.403 1.429 0 1 EDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)(C)C)C(=O)[C@H](C)OC2 96908378 XLFKAZOWPHHKPJ-AAEUAGOBSA-N 337.416 1.924 0 1 EDAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3c1ncc2c(Cl)nccn12 587368782 ORWZPWFJIPCADI-ZETCQYMHSA-N 340.730 1.820 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(Cl)ncc3[nH]2)c1 586937175 WNERJYBXSNBIMD-UHFFFAOYSA-N 340.796 1.688 0 1 EDAF CN[C@@H](c1cccnc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587227235 XJAXFYVBRCWJMI-HNNXBMFYSA-N 345.428 1.517 0 1 EDAF COc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(F)c1 587149503 UDXYUIBNNFNHNN-UHFFFAOYSA-N 335.360 1.949 0 1 EDAF Nc1nc(O)c2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2n1 587084686 GLLWFSXVWAQSQE-UHFFFAOYSA-N 346.782 1.468 0 1 EDAF COCn1cc([C@@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)nn1 962640500 WOCYGFPYYVRCLN-MEDUHNTESA-N 332.404 1.865 0 1 EDAF COC(=O)[C@@H](OC)[C@]1(C)NCCc2cc3cccc(OC)c3nc21 963062038 WCEJFNVOSLZMCC-SJLPKXTDSA-N 330.384 1.792 0 1 EDAF NC(=O)c1nn(CCCN2C(=O)C(=O)c3ccccc32)c2ccccc12 169348795 HBBPSNQKRMZELJ-UHFFFAOYSA-N 348.362 1.755 0 1 EDAF C[C@]1(C(=O)N[C@@H]2CCCCNC2=O)CON=C1c1ccc(Cl)cc1 769236 VYVXPSDUHQSFAK-DYVFJYSZSA-N 349.818 1.866 0 1 EDAF COC(=O)c1cc2cc(OC)c(OC)cc2cc(C(=O)OC)c1=O 1631903 GNEJXCXDHOZNPA-UHFFFAOYSA-N 332.308 1.790 0 1 EDAF COc1ccc(-c2noc([C@H](C)NS(C)(=O)=O)c2C(=O)O)cc1 2356318333 HEWDAMOOIPCEHW-QMMMGPOBSA-N 340.357 1.659 0 1 EDAF O=C(O)c1ccc(CN2C[C@@H]3OCC(=O)N(CC4CC4)[C@H]3C2)cc1 2356286318 JFGAAZLRVMBFNQ-HOTGVXAUSA-N 330.384 1.206 0 1 EDAF COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC 7992822 MDARMCOXSZXFMX-KDOFPFPSSA-N 332.400 1.757 0 1 EDAF CC(C)C[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@H]1C(=O)O)C(=O)O 66079376 GAZQMZXRXOJQHE-DJLDLDEBSA-N 335.447 1.640 0 1 EDAF COc1ccc(-n2cc(Cl)nc(N3CCC[C@H]3C(=O)O)c2=O)cc1 75245282 VFJJQMBBWNLUIM-LBPRGKRZSA-N 349.774 1.948 0 1 EDAF CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC(C)C 71296811 IEYKZPSCXYAGJE-DOTOQJQBSA-N 330.469 1.205 0 1 EDAF CCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1 45354105 YKGNFTVUSIKPPI-MNOVXSKESA-N 329.378 1.367 0 1 EDAF CC1(C)OC(=O)c2c1ccn(C[C@H](O)COc1ccccc1)c2=O 84670885 SMJCDEZHKBDWFY-LBPRGKRZSA-N 329.352 1.694 0 1 EDAF O=C1CC=C2[C@@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@H]25)C/C3=C\CO 95884364 PNYOGGAOQVIZDM-SWNFMJBCSA-N 334.419 1.996 0 1 EDAF Cc1nc(CN2C[C@H]3CN(c4ncc(F)cn4)C[C@@H]3C2=O)cs1 299843417 RITGAXLQVJPNDW-GWCFXTLKSA-N 333.392 1.475 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587205213 ZWMWSBMWUIZSKB-WFASDCNBSA-N 346.391 1.365 0 1 EDAF CCOC(=O)[C@@H]1CNCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440136 OPYVGAFPNOXLHS-FHSNZYRGSA-N 331.368 1.354 0 1 EDAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12c1c(N)ccc3c1CCN2C3 962954423 JFYKMDDDGSJSLZ-LJQANCHMSA-N 339.395 1.289 0 1 EDAF COC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 13475421 IRUQIUHJXBXLRH-UHFFFAOYSA-N 330.387 1.274 0 1 EDAF CCC[C@H](NCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O 13820153 JTWNCDACYCOZMD-CYDGBPFRSA-N 326.393 1.074 0 1 EDAF O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)NC1CCCCC1 3422681 IUEQIBYDIYFDHK-UHFFFAOYSA-N 333.344 1.019 0 3 EDAF C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 3949268 SWKGZJAAGSVROJ-MWLCHTKSSA-N 343.349 1.101 0 1 EDAF in-vivo NCCCC[C@@H](NC(=O)c1ccc(-c2cccc(O)c2)cc1)C(N)=O 58576089 ICNGGTFPFNTKIT-QGZVFWFLSA-N 341.411 1.772 0 1 EDAF O=S(=O)(/C=C/S(=O)(=O)c1ccccc1)CC1=NCCS1 53297307 ILGJBCKEVBESFZ-CMDGGOBGSA-N 331.440 1.492 0 1 EDAF CC1(C)S[C@@H]2[C@H](n3cc(-c4ccccc4)nn3)C(=O)N2[C@H]1C(=O)O 28869313 MJNTYQICFXMEAP-MBNYWOFBSA-N 344.396 1.633 0 1 EDAF COc1ccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)cc1 2356529979 YIEXMUKHLBFROS-MLHJIOFPSA-N 327.380 1.703 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N(C)C)C3)nc21 29321673 MFDCYMXJIILZNG-JTQLQIEISA-N 348.378 1.394 0 1 EDAF COc1ccc(-c2cc(C(=O)N3CC[C@@H](N)C3)nc(C)c2CN)cc1 66128750 WSLJQIQJVUKIDR-CQSZACIVSA-N 340.427 1.698 0 1 EDAF COc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1N 71341007 VUKKSLBEBNWXAN-UHFFFAOYSA-N 334.397 1.831 0 1 EDAF O=C(O)[C@@H]1C[C@@H]2C[C@H](c3ccc(-c4nnn[nH]4)cc3)CC[C@H]2CN1 34633877 SXLQOFYKBAOYAZ-QPSCCSFWSA-N 327.388 1.813 0 1 EDAF Cc1noc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)n1 219762375 FBIKYJKFEGIRBA-NSHDSACASA-N 344.306 1.801 0 1 EDAF CC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1 195447895 CERGAIYXOYAOSI-GOXZXKGCSA-N 330.428 1.879 0 1 EDAF CCCCCCC1=NOC[C@]1(C)C(=O)NCCN1CCOCC1 82234073 PCTMSPYOKDWLHZ-KRWDZBQOSA-N 325.453 1.798 0 1 EDAF O=S(=O)(c1cccc(-c2nnn[nH]2)c1)N1CCc2ccccc2C1 95555175 OAHSGVQFSYIBJH-UHFFFAOYSA-N 341.396 1.614 0 1 EDAF Cc1cc(CN2C[C@H]3CN(C(=O)c4ccco4)CCO[C@@H]3C2)no1 299843632 VIDZQHCLDDMGKV-XJKSGUPXSA-N 331.372 1.549 0 1 EDAF O=S(=O)(c1ncccc1-c1nc2ncncc2[nH]1)C(F)(F)F 587127397 SKAJLEBIYNOFHG-UHFFFAOYSA-N 329.263 1.708 0 1 EDAF COc1cncc(N)c1-c1nc2c(S(=O)(=O)N(C)C)cccc2[nH]1 587254428 PRZPWUPJQHMGMS-UHFFFAOYSA-N 347.400 1.466 0 1 EDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1S(C)(=O)=O 587563391 SGBWKQYGRXVNRA-UHFFFAOYSA-N 347.352 1.515 0 1 EDAF CN(C)C(=O)Cc1nc2cc(I)cnc2[nH]1 587196959 DLLRJUOKNWVVBU-UHFFFAOYSA-N 330.129 1.193 0 1 EDAF CCOC(=O)Cc1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587969878 AYQIZDWVLIPKMN-CLLJXQQHSA-N 332.312 1.167 0 1 EDAF O=C(O)c1cc2c(nc1O)CCC[C@]21NCCc2ccc(O)cc21 963352134 JMLBQBUPZIXIGJ-GOSISDBHSA-N 326.352 1.917 0 1 EDAF C[C@H](O)[C@@H](CCc1cccc(C(N)=O)c1)n1cnc2c(N)ncnc21 1857754758 FKXBTXLMLFXVAJ-GXFFZTMASA-N 340.387 1.062 0 1 EDAF CCOC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)[C@@]2(C)C1=N 1650937 UIBXAQXPAUVAON-KRWDZBQOSA-N 326.356 1.560 0 1 EDAF CC(C)C(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCCCC1)C2 2356404843 YIHSGSKPXNLUCV-KRWDZBQOSA-N 335.492 1.573 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccccn2)cc1 2356286739 OLLAXOCNVQXXGS-QSPRXWTASA-N 328.368 1.098 0 1 EDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(N(C)C)cc2)C1 61905781 KCTWAYKAOYJVLU-LJQANCHMSA-N 347.459 1.758 0 3 EDAF C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)[C@@H](C)CN1C(=N)N 27524037 GLFLQXQGCVZKDC-RYUDHWBXSA-N 347.444 1.212 0 1 EDAF CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27415049 IALSIJULTGKKKO-UHFFFAOYSA-N 332.335 1.106 0 1 EDAF O=C1c2cc3c(cc2OCN1CC(F)(F)F)C(=O)N1CCC[C@H]1O3 72174836 ZDQNJWVOKAEPRJ-GFCCVEGCSA-N 342.273 1.996 0 1 EDAF N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(CO)o3)CC2)[C@H]1O 72148525 LGOPCVZCLXYMKG-SJORKVTESA-N 342.395 1.320 0 1 EDAF O=C(c1cc2nc(O)c3ccccc3n2n1)N1CCN2CCC[C@H]2C1 43059914 OXOBJCCLEXOFAS-LBPRGKRZSA-N 337.383 1.508 0 1 EDAF CC(=O)N[C@H]1CCN(c2ncc(C)c(NCCCOC(C)C)n2)C1 82203486 LVVDMNXGMMOTLL-HNNXBMFYSA-N 335.452 1.727 0 1 EDAF CCOC(=O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 139091286 BKKSYUVUPUPHTO-UHFFFAOYSA-N 341.323 1.479 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)N2CCNCC2)co1 82070671 GPFWSUPVAPUPNA-ZDUSSCGKSA-N 342.399 1.200 0 1 EDAF CC(C)(O)C(=O)CC[C@]1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1O 85998266 YATOSHXBWPTLNM-APWZRJJASA-N 346.379 1.968 0 1 EDAF O=C(NCc1nnc2n1CCCC2)c1cc(O)n(-c2ccccc2)n1 618020151 WEMXYCRZMYDLFK-UHFFFAOYSA-N 338.371 1.436 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@H](O)[C@@H]1OC(=O)[C@]3(C)[C@@H]4O[C@@H]4C[C@@]2(C)[C@H]13 606574511 ACXQJXRUXSASPM-HWYVYDAWSA-N 346.379 1.787 0 1 EDAF biogenic Cc1nonc1CC(=O)N[C@H](C)c1cnn(-c2ccccn2)c1C 12439083 HKCYSJXLCNQRNI-SNVBAGLBSA-N 326.360 1.687 0 1 EDAF O=C1COc2ccc(C(=O)COC(=O)Cc3ccccc3)cc2N1 12907659 PCJNIWOJXBJEQG-UHFFFAOYSA-N 325.320 1.986 0 3 EDAF CCc1ccccc1NC(=O)COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517145 LWDAHNBEEPVMJF-SAYFZHNOSA-N 343.379 1.928 0 1 EDAF Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)O)cc3)ccc2n1 169333774 LEVYKBRRLUZANL-UHFFFAOYSA-N 337.339 1.655 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)NCc1cccs1 4556104 GZHOBFMEXCEQJX-VZAMPYOESA-N 344.436 1.952 0 1 EDAF CN(C)c1ccc(N)cc1CN(C[C@@H]1CCCO1)S(C)(=O)=O 6724036 IFRGCKUQALJWTR-AWEZNQCLSA-N 327.450 1.275 0 1 EDAF Cc1c(N2C[C@H]3[C@H](N)[C@H]3C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911575689 AXXWYLHPWWPKST-HALDLXJZSA-N 342.418 1.636 0 1 EDAF C[C@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1 8584725 KQYRMZUHUNAFOD-BFUOFWGJSA-N 344.411 1.821 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COCC[C@@]2(C)[C@H]3c2ccccc21 102803718 TVHJIEFSEOKEJD-LTDCPUDJSA-N 346.379 1.983 0 1 EDAF Cn1c(=O)[nH]c2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc21 103252540 GSUSNOPBSBVTRT-UHFFFAOYSA-N 328.376 1.166 0 1 EDAF O[C@@H]1[C@@H](NCC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356297191 PTGFBKITBJXYKL-ZRSRNVLSSA-N 343.427 1.842 0 1 EDAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(N)ccc3C[C@H]2O)cc1 28891360 JGSDRAAZLIVVLH-IAGOWNOFSA-N 332.425 1.768 0 1 EDAF O=C1N[C@@H](c2ccccc2)C(=O)N1C[C@@H](O)COc1ccccc1 66075647 ZBGHOJHONUVRAZ-ZBFHGGJFSA-N 326.352 1.719 0 1 EDAF C[C@H](c1ccccc1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 28873970 WWTSDTDWFYCWPS-GFCCVEGCSA-N 339.399 1.405 0 1 EDAF COCC(=O)N1C[C@H]2C[C@H]1C(=O)N(CC1CC1)c1ccccc1O2 2356753245 HIGNDWFTNXSIAY-HIFRSBDPSA-N 330.384 1.438 0 1 EDAF CCOC(=O)c1cn(CC2CC2)c2c(ccc3c2nnn3C)c1=O 66103103 CVEFQQHJEIIIJW-UHFFFAOYSA-N 326.356 1.870 0 1 EDAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1OC[C@]21CCCO1 220717394 DMEXFXDUGPEWQS-MSOLQXFVSA-N 338.367 1.625 0 1 EDAF NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccs2)cc1 84653850 JHMZUJGRFILZST-UHFFFAOYSA-N 341.414 1.695 0 1 EDAF O=S(=O)(c1ccc2nc([C@H]3CCOC3)[nH]c2c1)N1CCOCC1 586913161 NQHNTECPBZOKTA-NSHDSACASA-N 337.401 1.088 0 1 EDAF COc1cc2c3c(c1)O[C@](C)(c1cc(C(N)=O)n(C)c1)[C@@H](C2)C3=O 587432814 ZHDXXDNJCISADD-KPZWWZAWSA-N 326.352 1.795 0 1 EDAF CCOC(=O)[C@@H]1CN(C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434583 BBEYVOYZUFKQIZ-BIENJYKASA-N 345.395 1.696 0 1 EDAF COc1cccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 169366616 UIEIXODWPYQDNI-CBMNGVKYSA-N 345.351 1.375 0 1 EDAF O=C(CCCc1ccccc1)NCC(=O)N1CCC[C@H]1c1nn[nH]n1 1857580732 YJFHDUZAXVCFIX-AWEZNQCLSA-N 342.403 1.002 0 1 EDAF NS(=O)(=O)c1cc2c(=O)[nH]ncc2cc1Sc1ccccc1 28088592 RFJHETLTTIBZSS-UHFFFAOYSA-N 333.394 1.722 0 1 EDAF CN1CCCn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O 29129367 JLLHPIPMXRWOPX-UHFFFAOYSA-N 332.335 1.134 0 1 EDAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)CC1CC1 61927628 CTZYMQVTDYOLNJ-MRXNPFEDSA-N 336.413 1.283 0 3 EDAF Cc1cc(NC(=O)c2ccc3cc4n(c3n2)CCCNC4=O)no1 117719620 BEWMLXSGKYXKGS-UHFFFAOYSA-N 325.328 1.719 0 1 EDAF NC(=O)c1nn(-c2ccc(C3=NCC=N3)cc2)c2c1CCc1n[nH]cc1-2 28121831 XJYOWNRFPKUCKC-UHFFFAOYSA-N 345.366 1.291 0 1 EDAF C/C1=C/C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@@](C)(O)[C@@H](C)C1)[C@H]23 38961910 KUYRTCOXLIWTED-CBUSBSAZSA-N 337.416 1.273 0 1 EDAF C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnn(C)c4)nc3n21 72315080 IEWJUSIVLMUWOD-JTQLQIEISA-N 338.371 1.717 0 1 EDAF CCN1CCN(C(=O)OC2CCN(c3ccc(OC)cn3)CC2)CC1 223545899 HVSHNDSRSXJFGW-UHFFFAOYSA-N 348.447 1.833 0 1 EDAF CC[C@@H](C)c1nc2nc(N(C[C@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231436 TYKQMFXRADCCQE-UTUOFQBUSA-N 334.420 1.400 0 1 EDAF Cc1cc(=O)n(CCCOc2cccc(F)c2)c(N2CCNCC2)n1 45253581 UBLMQSMAKCZJCD-UHFFFAOYSA-N 346.406 1.570 0 1 EDAF O=C1C=C[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CCO 238767786 KZKMFUPXPDGVQB-HDDBLNHFSA-N 336.435 1.932 0 1 EDAF CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1cccc(F)c1 96021224 KRMMUJDFMYTNNY-CYBMUJFWSA-N 347.433 1.636 0 3 EDAF CCCCc1[nH]cnc1C=c1nc(O)c(=Cc2ccccc2)nc1O 254140671 ATLALIOIRJKBST-UHFFFAOYSA-N 336.395 1.611 0 1 EDAF CC(C)CCN(C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618014931 OHPQLYFWAPXZRO-KEYYUXOJSA-N 332.448 1.699 0 1 EDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@H](NS(=O)(=O)CC2CC2)C1 261167871 SHIYOUABBILWML-HAQNSBGRSA-N 335.433 1.255 0 1 EDAF Cc1nc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2=O)cs1 299842956 KYWNEODSYICYJU-JSGCOSHPSA-N 344.440 1.521 0 1 EDAF C[C@H]1CC(=O)N([C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 653780490 NZMSADXKDPFLDP-STQMWFEESA-N 347.390 1.258 0 1 EDAF CC(=O)N[C@H](Cc1nc2c(O)nc(N)nc2[nH]1)c1ccc(C)cc1 587217836 ZYPUMIQHOJDVQP-LLVKDONJSA-N 326.360 1.369 0 1 EDAF CCOCCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(OCC)ccc32)C1=O 1857760512 KOLJOSABVJQYEB-ZDUSSCGKSA-N 346.383 1.527 0 1 EDAF C[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O 1618923 XFZWVVHQYZGKPH-LLVKDONJSA-N 348.380 1.690 0 1 EDAF O[C@@H]1[C@@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356420233 STOOUGSLXAJZTB-JKJDWNRSSA-N 335.791 1.352 0 1 EDAF C=CC(=O)N1CC=C(c2cccc3nc(=NC(=O)C4CC4)[nH]n23)CC1 1911575955 UTDWZTRWAKZXLC-UHFFFAOYSA-N 337.383 1.301 0 1 EDAF CCCNC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2 4576219 PUQVVVLXUHBEAI-PDOICOKGSA-N 340.423 1.803 0 1 EDAF CNC(=O)C[S@@](=O)C[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 28465401 NUWWATJCPPEDJK-ZIACGZRISA-N 342.892 1.870 0 1 EDAF C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C 27422857 XLBHVOITYNRFPI-QPUJVOFHSA-N 348.378 1.525 0 1 EDAF COc1cc(O[C@@H](CO)[C@H](O)c2ccc(O)c(OC)c2)ccc1O 2356541895 ZLDWFGIDAFLUQV-DLBZAZTESA-N 336.340 1.588 0 1 EDAF CC(=O)O[C@H](C)[C@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]13O 2356678669 OPHFJACTFYATET-MKFINAITSA-N 340.372 1.108 0 1 EDAF CCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12 45286891 RNCFAVIKVZWIFX-UHFFFAOYSA-N 347.444 1.256 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC[C@H]1[C@H]([C@@H](C)O)[C@@H]23 142523446 ZRLPIWDSOJCSDR-VKAVJXAPSA-N 340.423 1.882 0 1 EDAF COC(=O)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082523 ZZQCPFIMHSOOFR-CQSZACIVSA-N 346.339 1.998 0 1 EDAF C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccccc3)CO[C@H]21 25205440 IJRJQCPLCONHCV-CBBWQLFWSA-N 347.371 1.255 0 1 EDAF biogenic CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903521 RVMSLRXUHQCABA-RBSFLKMASA-N 341.452 1.005 0 1 EDAF CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(CC3CC3)n2)cc1 96282738 KSBNRFBJXUKDSX-UHFFFAOYSA-N 337.383 1.476 0 1 EDAF O=C(NCc1ccccn1)[C@H]1COC[C@H]2CN(C3CCOCC3)C[C@H]21 299842185 KZJRZBZJQQMOBN-OLMNPRSZSA-N 345.443 1.071 0 1 EDAF CCOC(=O)[C@H]1CN(C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434584 BBEYVOYZUFKQIZ-LPMFXHHGSA-N 345.395 1.696 0 1 EDAF Nc1ncc(Cl)nc1-c1nc2nc(Br)c[nH]c-2n1 587086409 JBMABJRVZQXIIG-UHFFFAOYSA-N 326.545 1.760 0 1 EDAF NS(=O)(=O)c1cccc2nc(-c3cc(F)cc(F)c3O)[nH]c12 587133889 GSMSLZDWRKAGNO-UHFFFAOYSA-N 325.296 1.861 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(CC3OCCO3)[nH]c2c1 586908112 MASOGYJGIZDOAY-UHFFFAOYSA-N 339.417 1.509 0 1 EDAF Oc1nc(O)c2ccc(CC(O)(C(F)(F)F)C(F)(F)F)nc2n1 587368164 CKZFZEHZCLJDGV-UHFFFAOYSA-N 343.183 1.834 0 1 EDAF COc1ccc(/C=c2/sc3n(c2=O)NC2(CCCCC2)NN=3)cc1 573224 DXPZBOPAFYCFPU-SDNWHVSQSA-N 344.440 1.089 0 1 EDAF COc1c2c(c(C)c3c(C)coc13)[C@]1(C)O[C@@]2(OC)OC(=O)[C@@H]1O 14695607 DDTGUTMEOORTEA-XIRDDKMYSA-N 334.324 1.978 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O 169351358 VXPYIJDSVVMEDA-PDEGPIFNSA-N 327.402 1.531 0 1 EDAF COc1ccccc1N1CCN(c2nc(O)c3c(n2)CCOC3)CC1 1857566417 PTEZEXVUZXGCLZ-UHFFFAOYSA-N 342.399 1.590 0 1 EDAF CCOC(=O)N1CCN(c2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 2868 DTQOVVVAFAIQQX-UHFFFAOYSA-N 341.371 1.683 0 1 EDAF CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 10697 FEMZVDSBIXDODB-UHFFFAOYSA-N 349.337 1.850 0 1 EDAF COC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@H]1O 2356296022 ZSYCJFZCIJNTNO-PYJNHQTQSA-N 335.322 1.432 0 1 EDAF CNC(=O)N1CCC[C@@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26734425 VPLWPQIPNQVBPW-SFHVURJKSA-N 335.367 1.682 0 1 EDAF O=C(O)c1cn(C[C@@H]2CCCN(c3cnc4ccccc4n3)C2)nn1 67540178 IZTRWEMQJONILP-GFCCVEGCSA-N 338.371 1.836 0 1 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O 2356309049 VGDLKADQBAFTMV-BURFUSLBSA-N 346.814 1.672 0 1 EDAF Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1[C@H](O)c1ccc(Cl)cc1 25963348 RIPQISUYKHFAQD-MRXNPFEDSA-N 343.770 1.964 0 1 EDAF COc1cccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CC4)[C@@H]3C2=O)c1 4236358 KHOSVFNRYFGXIJ-KGLIPLIRSA-N 329.356 1.131 0 1 EDAF biogenic COc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@@H](c1cc(O)ccc1O)O2 14436308 XISYFJYTHRPHCY-HUUCEWRRSA-N 334.280 1.195 0 1 EDAF biogenic CC(=O)NCCNc1ncc(C(=O)NCC2CC2)c(-c2ccco2)n1 82216517 RGBZZKXDYLVKBG-UHFFFAOYSA-N 343.387 1.424 0 1 EDAF O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O 96286207 SENUMOHBDKDZCG-UHFFFAOYSA-N 335.111 1.756 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(Cl)nc2[nH]1 586922314 SUWDDLDJJAQKPX-UHFFFAOYSA-N 325.781 1.460 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(N)c(N)cc2[nH]1 587230507 HIZMXWKTVMXYKE-MNOVXSKESA-N 331.420 1.764 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C(N)=O)cc2[nH]1 587229512 BGMVSFRVMUEKQV-QWHCGFSZSA-N 344.415 1.698 0 1 EDAF CO[C@@H]1C[C@H]([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@@H](OC)O1 963511051 SHICPDKKQQWLLQ-SQQKGNNBSA-N 337.372 1.322 0 1 EDAF CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1 12378047 VDLSNXQRYWSHGB-FPXQBCRKSA-N 348.395 1.853 0 1 EDAF O=C(NC1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131694 OVPMJSIZYUHIFZ-LBPRGKRZSA-N 340.449 1.259 0 3 EDAF O=C(O)CCNC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2 13440560 AJBLNDCWIIWISU-UHFFFAOYSA-N 332.404 1.558 0 1 EDAF O=C(Cc1ccc(F)cc1)Nc1cccc2c1C(=O)C(=O)NC2=O 13683228 QRBRHZYDIUPCES-UHFFFAOYSA-N 326.283 1.460 0 1 EDAF CCc1cc(CCn2cnc3c2NC=NC[C@@H]3O)cc(C(=O)O)c1 13807590 BSOIFFSIVBQRMZ-AWEZNQCLSA-N 328.372 1.874 0 1 EDAF CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOC[C@H]2CO3)cc1 1857546388 UXRZSRNCKJGZNH-ZDUSSCGKSA-N 341.371 1.493 0 1 EDAF Cc1ncc2c(n1)CCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2 1857749933 MQDSVUVQHHLGMB-UHFFFAOYSA-N 341.396 1.384 0 1 EDAF C[C@H](O)C(=O)Nc1cccc(-c2n[nH]c3ccc(-c4nn[nH]n4)cc23)c1 27526 VIOUXBYZOIDJNA-VIFPVBQESA-N 349.354 1.729 0 1 EDAF Cc1cccc(-n2nnn([C@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)c1C 4451919 XTYSWVFUHYWRRK-UBHSHLNASA-N 332.385 1.671 0 1 EDAF COc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)cc1 2356287144 CWFDKTNQCQOTFK-MWDXBVQZSA-N 328.368 1.098 0 1 EDAF O=C([C@@H]1CCc2ccccc2O1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1 23158543 HCWHQMZLSYDUFM-YOEHRIQHSA-N 339.395 1.870 0 1 EDAF O[C@H]1[C@H](Oc2ccccc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1 2356840243 MPFUNEMVFUIVSS-LFDJNIOPSA-N 327.380 1.708 0 1 EDAF O=C1Nc2ccccc2C(=O)N(Cc2ccccc2)[C@H]1C(=O)NC1CC1 199248481 PUOWOQGJFLRQLD-KRWDZBQOSA-N 349.390 1.928 0 3 EDAF C[C@H]1C[C@H](n2cnc(C(N)=O)n2)O[C@@H]1COC(=O)c1ccccc1 40916280 BZGVSYSVUPBBEY-CYZMBNFOSA-N 330.344 1.158 0 1 EDAF COCCn1cc(-c2cnc3c(N4CCOCC4)nccn23)cn1 139308108 BKZYWKFEJFIZRM-UHFFFAOYSA-N 328.376 1.076 0 1 EDAF COc1ccc(C[C@@H]2CCn3cc(nn3)COC[C@H](C)NC2=O)cc1 95662660 ASJCEZPPVFLSCI-ZFWWWQNUSA-N 344.415 1.571 0 1 EDAF CCCNS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1 95563413 YVFBCMVHJYQPKJ-UHFFFAOYSA-N 332.389 1.062 0 1 EDAF Cc1ccc(C)c(-n2ncc(C(=O)NC[C@@H]3COC(C)(C)O3)c2N)c1 299852265 PPGRHQYRZPWTBN-CYBMUJFWSA-N 344.415 1.953 0 1 EDAF O=C(COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(F)cc1 169293442 YBHZCCDSCAEROQ-HEBWXOEQSA-N 333.315 1.505 0 1 EDAF COc1ccccc1-n1c(SCC(N)=O)nc2c(c1=O)SCC2 213959 QQIGRZKIRRBQLW-UHFFFAOYSA-N 349.437 1.467 0 3 EDAF C[C@H](NC(=O)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=O 1857279 SKDIJEZBZPZEFI-SFYZADRCSA-N 331.294 1.270 0 1 EDAF CCn1ncnc1[C@H](C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 52912405 OQFWKYRHADSFJO-QMMMGPOBSA-N 339.758 1.906 0 1 EDAF Cn1c(Cc2ccccc2)nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S 101632241 RMXWOMMYDCSPHF-CORIIIEPSA-N 331.397 1.797 0 1 EDAF CCCn1c(=O)c2nc([C@@H]3CCC[C@H]3C(=O)O)[nH]c2n(CCC)c1=O 29556164 JFTHJBIEDWJANN-GHMZBOCLSA-N 348.403 1.675 0 1 EDAF CC(C)C(=O)N1CC[C@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1 61896561 CBZUFNIMUHBAJA-QGZVFWFLSA-N 327.388 1.853 0 3 EDAF C[C@@H](C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)[C@H](O)[C@H](C)C(=O)O 2356648244 UHZAKFDEIOBYGZ-KSOOUTSXSA-N 337.416 1.946 0 1 EDAF CCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](N)CCCN 73240704 KJYZIGWSULIOKW-SJORKVTESA-N 348.491 1.087 0 1 EDAF C[C@@]1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCN1 43014121 UBSNJOHDWFHFOY-KRWDZBQOSA-N 346.362 1.143 0 1 EDAF CN1CCO[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2C1 299843568 UGFUHAPZPHELPT-DOMZBBRYSA-N 328.409 1.167 0 1 EDAF O=C(c1ccco1)N1CC[C@H](N2CCOCC2)[C@@H]1Cc1ccncc1 299842180 KUAKXVNVISJOPS-IRXDYDNUSA-N 341.411 1.833 0 1 EDAF CN(C)C(=O)Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587196792 BYYCCCULHQANQU-UHFFFAOYSA-N 335.307 1.487 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C(N)=O)c(O)nc1C)O2 587388770 GPKXRKWOHISZHM-GOSISDBHSA-N 341.367 1.966 0 1 EDAF CCOC(=O)CNc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587226158 WCOCKIHCJTXWJA-UHFFFAOYSA-N 329.316 1.406 0 1 EDAF CCOC(=O)[C@H](C)[C@@]1(C(=O)OCC)NCCc2c(C(=O)O)cccc21 963115951 BCGSQOFYGCOWCP-BBATYDOGSA-N 349.383 1.488 0 1 EDAF O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccccn2)C1 272225470 OHJBBZUBAUSJLI-LBPRGKRZSA-N 348.380 1.652 0 1 EDAF CCn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(CC)c1=O 1772612388 RHZLIVXCIRGFEO-UHFFFAOYSA-N 346.362 1.655 0 1 EDAF Cc1cnc(CNC(=O)c2cc(Cn3ccnc3C(C)C)[nH]n2)cn1 12433803 IEWUSRHZRLQMOK-UHFFFAOYSA-N 339.403 1.806 0 1 EDAF C[C@H](N)C(=O)N[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)O 13531484 OIWKDIKMWRKQDH-GUYCJALGSA-N 326.396 1.737 0 1 EDAF c1c(NCCN2CCOCC2)nnn1C12CC3CC(CC(C3)C1)C2 209660772 YEYVFPUAOZMEEH-UHFFFAOYSA-N 331.464 1.948 0 1 EDAF O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1 1655795 JBHJIPOUUMPCSW-UHFFFAOYSA-N 341.289 1.381 0 1 EDAF O=C(NCCc1nnc2ccc(N3CCCC3)nn12)c1ccccc1 4358604 AXQQWFYUCACWNB-UHFFFAOYSA-N 336.399 1.697 0 3 EDAF COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC 8581971 ORVLOIUKTHUQPU-SNVBAGLBSA-N 343.387 1.721 0 1 EDAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC(C)=O)c1 28827135 UQOSFISDSBCWNJ-CQSZACIVSA-N 334.397 1.968 0 1 EDAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCNCC3)CN(C)[C@@H]1C2 28950426 LSPLUDUYNUDLND-JFIYKMOQSA-N 343.471 1.162 0 1 EDAF CCN(CC)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN(C)C)on1 12481716 PMLPJGKQKXOTNK-GJZGRUSLSA-N 336.480 1.763 0 1 EDAF biogenic COc1cc(-c2cc([C@@H](O)C3CC3)n3ncnc(N)c23)ccc1CO 224954916 CETAVAHOOHFRIY-KRWDZBQOSA-N 340.383 1.923 0 1 EDAF CCN1CCN(c2nc(NC)c3cc(OC)c(OC)cc3n2)CC1 82132095 RLTVOYFACXHRED-UHFFFAOYSA-N 331.420 1.831 0 1 EDAF C[C@H]1COc2c(N3CC[C@@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 145139407 WWTBCFMMTAJQMS-DTWKUNHWSA-N 348.330 1.363 0 1 EDAF O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccsc3)cc2)C(=O)N1 95571913 VGXSIAPPDJZRCX-UHFFFAOYSA-N 344.348 1.085 0 1 EDAF Cc1ccc(CC(=O)N(C[C@@H]2CN(C)CCO2)c2nccs2)cn1 95961609 RDKZHCFLUXQZMW-HNNXBMFYSA-N 346.456 1.753 0 1 EDAF CCOC(=O)c1cn(CC)c2cc(-n3cc(CO)nn3)ccc2c1=O 653793251 OQQITXRYRYWPDL-UHFFFAOYSA-N 342.355 1.271 0 1 EDAF CCNC(=O)CCc1nc2cc(I)cnc2[nH]1 587230825 NAIJUGJFNSLUKZ-UHFFFAOYSA-N 344.156 1.631 0 1 EDAF CCOC(=O)CCc1cc2c(O)nc(O)nc2nc1-c1ccccn1 587556197 UPBAVWVQFIXPMQ-UHFFFAOYSA-N 340.339 1.994 0 1 EDAF N[C@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(F)cc1F 587149326 DZXBNPRUNJMASU-AWEZNQCLSA-N 327.298 1.865 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586943222 ZIADDLQDKPREOJ-UHFFFAOYSA-N 347.343 1.756 0 1 EDAF CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169309306 WHQLYJSNDOIVHJ-FJZAXULXSA-N 334.372 1.257 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2ccccc2F)n1 2356383180 CJCBGGAXNPMSNO-ATLSCFEFSA-N 345.418 1.745 0 1 EDAF COc1cc2ccnc3c2c(c1OC)CO[C@@]3(C[C@H](O)CO)OC 28524582 IFNPRGSNEVVLRX-APPDUMDISA-N 335.356 1.325 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1 28387417 QHNOASMPSYWQOJ-YHCMSDNUSA-N 332.429 1.452 0 1 EDAF Cc1nc(N)nc(O)c1N1CCN(c2ccc(C(=O)O)cc2)CC1 29553717 DBRWUZDIRGALNW-UHFFFAOYSA-N 329.360 1.098 0 1 EDAF O=c1ccc2cc(OC[C@H](O)CNCc3ccccn3)ccc2[nH]1 27182376 ZPDPTBBQWSLEEQ-OAHLLOKOSA-N 325.368 1.453 0 1 EDAF CC1(C)N=C(N)N=C(N)N1OCCc1cccc(C(F)(F)F)c1 27317049 YAEPQGURYNGWTM-UHFFFAOYSA-N 329.326 1.861 0 1 EDAF CNC(=O)[C@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC(C)C 2356647358 JRJXUNMVIFWVSO-HOTGVXAUSA-N 333.432 1.471 0 1 EDAF CC(C)NC(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O 2356856144 RXQQZEKRCCQSRH-GBESFXJTSA-N 346.471 1.868 0 1 EDAF CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1 36093088 ATMCNNNBGDVDQH-NSHDSACASA-N 340.855 1.297 0 1 EDAF COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)N(C)C)ncn1-2 210853226 PLIOMCHKRLFCBS-AWEZNQCLSA-N 340.383 1.873 0 1 EDAF CN1CC[C@@H](CNC(=O)c2cc3nc(O)c4ccccc4n3n2)C1 43010214 AQCJBKVEOQRKOD-NSHDSACASA-N 325.372 1.270 0 1 EDAF C[C@@]1(c2cc(N)ccc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(=N)N1 146656717 IDSDTWJEZXHWKO-UONOGXRCSA-N 343.836 1.292 0 1 EDAF N[C@@H](CCC1=CN2CCCC[C@@H]2[C@H]2CC[C@H](C(=O)O)N=C12)C(=O)O 238745035 FCKFWNBMOKKZJC-XJFOESAGSA-N 335.404 1.235 0 1 EDAF C/C=C1/CN2CC[C@@H]1[C@@](CO)(C(=O)CO)c1[nH]c3ccccc3c1C2 238754543 BMTXNADOMYJNGT-QXPBZKTBSA-N 340.423 1.741 0 1 EDAF CC(=O)N1N=C(c2cccs2)O[C@@H]1C(=O)NCc1ccc(C)o1 299851641 HRLZGEXJJZSVGQ-OAHLLOKOSA-N 333.369 1.832 0 1 EDAF CN(C)C(=O)NC[C@H]1OC[C@H]2CN(Cc3cccc(F)c3)CC[C@@H]12 299842173 KLFSQAFDGLLSNP-DJIMGWMZSA-N 335.423 1.934 0 1 EDAF C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CNC1CCCCCCCCCCC1 653773236 GSTQEDOVJBHZPR-HPBDAGMYSA-N 331.497 1.713 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(C=C(C(=O)O)OCC1=O)CC2=O 587494695 ZTMKRSJJJAXGEY-KRWDZBQOSA-N 332.308 1.617 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cccc(OC(F)(F)F)c2[nH]1 586921440 FLNLIUSBSFAZJP-YFKPBYRVSA-N 325.183 1.639 0 1 EDAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587233139 JFUYSRLDVAFCKK-YUMQZZPRSA-N 335.364 1.925 0 1 EDAF CCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1772570848 LSYQXMJJKPAMCG-TXEJJXNPSA-N 337.449 1.645 0 1 EDAF O=C1[C@@H]2CCCCN2C(=O)N1CN1CCN(c2ccccc2)CC1 13760038 YUCOHJIDKPRGDL-INIZCTEOSA-N 328.416 1.583 0 1 EDAF CCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19526790 GBRAYANSGPYTCE-AHXJXLJNSA-N 348.374 1.413 0 1 EDAF CC(C)C(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@H](O)[C@H]1O 2356287023 WNTZBDWRQCZBEP-YRRQLQLVSA-N 332.322 1.450 0 1 EDAF C[C@]1(C(=O)NCc2cccnc2)CCN1C(=O)Cc1cccs1 61927590 MPIIXJSLZIKUII-QGZVFWFLSA-N 329.425 1.993 0 3 EDAF O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCNCC3)c21 43022784 HUTMGRZOYAWBHA-UHFFFAOYSA-N 340.427 1.112 0 1 EDAF O=C(NCC1CC1)c1cnc(N2CCOCC2)nc1-c1ccco1 82142400 SAKLHXYIYGCEGH-UHFFFAOYSA-N 328.372 1.713 0 1 EDAF C[C@@H](C[C@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)[C@H](O)[C@@H](C)C(=O)O 83923165 UHZAKFDEIOBYGZ-NPUXFFPMSA-N 337.416 1.946 0 1 EDAF in-vitro O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2ccc(F)cc21 473082307 HAHWXPLKAODQNG-UHFFFAOYSA-N 346.270 1.824 0 1 EDAF COc1cccc(OC)c1[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O 473155157 PNISREAOYDYNHM-DLBZAZTESA-N 332.308 1.792 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2ccc(I)cc2[nH]1 586892757 VTHPQGNMBKJOGV-SSDOTTSWSA-N 346.124 1.546 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1 587136175 CAOIGDKIWAMUJC-UHFFFAOYSA-N 349.391 1.784 0 1 EDAF Cc1ccc(N2CN=c3s/c(=C/c4ccccn4)c(=O)n3C2)cc1 5812560 ZHUPCSQDXOASKM-MHWRWJLKSA-N 336.420 1.497 0 1 EDAF O=c1n(CCN2CCN(c3ccc(F)cc3)CC2)c(O)c2n1CCC2 169714912 UWIURJNZJLHTCF-UHFFFAOYSA-N 346.406 1.263 0 1 EDAF C[C@@H](O)[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204413727 DMULQEFQFPEUPK-YGRLFVJLSA-N 341.333 1.994 0 1 EDAF CC(=O)Nc1ccc(S(=O)(=O)[N@@]2[C@@H]3COC(C)(C)OC[C@@H]32)cc1 1857536692 IYSIMYDDLYOVGU-HALDLXJZSA-N 340.401 1.169 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@H]1O 2356305153 PFHUUTPTHGAWCT-YQQAZPJKSA-N 338.423 1.596 0 1 EDAF Cc1ccc(NC(=O)[C@H]2C(=O)c3ccccc3N(C)S2(=O)=O)cc1 4060499 QPESJAYQIVCBTR-MRXNPFEDSA-N 344.392 1.965 0 1 EDAF CCN1c2ncc(C)nc2C(NCc2ccccc2)=NS1(=O)=O 27423813 ZITMZLCGNJPDCU-UHFFFAOYSA-N 331.401 1.406 0 1 EDAF CCOC(=O)c1c(N(C)CCO)c2ccc(C)nc2n(CC)c1=O 26378749 KQIFEZIGGWVEPJ-UHFFFAOYSA-N 333.388 1.330 0 1 EDAF O=C(O)c1ccc2c(c1)OC(=O)[C@H](C(=O)NCc1ccccc1)C2 28384452 QGIDDXJDDCRFQD-AWEZNQCLSA-N 325.320 1.779 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@@H]1C(=O)n1ccnc1)O2 103904041 NUNNOGRMEJNFPN-GJJHYRHESA-N 349.390 1.896 0 1 EDAF COc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1C[C@H]2CC[C@H](C1)N2C 100649562 MFPRMDCTJHHTCT-GHMZBOCLSA-N 331.372 1.948 0 1 EDAF COc1ccc(-n2nnnc2-c2ccc(S(C)(=O)=O)cc2)cc1 66099270 MXUVLAFSNJIUJM-UHFFFAOYSA-N 330.369 1.741 0 1 EDAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@H]1[C@@H]4C(=O)OC 2356689108 YCKYNHMNVMJPAX-LNNOLSETSA-N 340.423 1.882 0 1 EDAF CC[C@H](C)C(=O)OCc1ccc([C@](O)(CO)COC(C)=O)c(O)c1 2356762597 HOBFKDUWYXUJHR-GTNSWQLSSA-N 340.372 1.225 0 1 EDAF COc1c2occc2c([C@@H](O)[C@H](O)C(C)(C)O)c2ccc(=O)oc12 14765658 KKURXOIGLKTDKW-WBMJQRKESA-N 334.324 1.713 0 1 EDAF biogenic CN(C)CCOCCOC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086376 ONAOHVJXGWZITM-UHFFFAOYSA-N 348.355 1.805 0 1 EDAF C[C@]1(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C[C@@]3([C@@H](O)C[C@@H]12)[C@H]4O 238774631 UFORQAKQJLDUDD-ZSPAZMMCSA-N 336.472 1.860 0 1 EDAF COc1ccc(C[C@H]2CCc3cnnn3COC[C@@H](C)NC2=O)cc1 95663931 OBPFRCFQAPKCII-UKRRQHHQSA-N 344.415 1.571 0 1 EDAF CC[C@H](C(=O)N1CCN(c2ccccc2F)CC1)N1C(=O)CCC1=O 473130320 KNCDNNCVTDCTKU-CQSZACIVSA-N 347.390 1.402 0 1 EDAF Cc1cnc(C(=O)N2CCCC[C@@H]2c2[nH]ncc2S(C)(=O)=O)cn1 299850815 JXLAEUDHTZNANM-GFCCVEGCSA-N 349.416 1.279 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccnc(Cl)c2[nH]1 586937413 DHFQIGCOYFTZES-SSDOTTSWSA-N 340.796 1.384 0 1 EDAF Nc1ncnc2[nH]c(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc12 586921587 FIOOLOJGMOYNTL-UHFFFAOYSA-N 343.412 1.440 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)o1 586931291 PTIGDZAWKCNYMS-UHFFFAOYSA-N 335.341 1.771 0 1 EDAF Nc1cc(C(=O)O)cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587251381 FPCCORFQPPKQOL-UHFFFAOYSA-N 332.341 1.158 0 1 EDAF OC[C@@H](O)[C@@H](O)[C@H](O)C[C@H]1NCCc2cccc(-c3ccccc3)c21 962664490 OJBUTYUWDCEIHX-MLYOOKFZSA-N 343.423 1.006 0 1 EDAF COc1ccc2c(c1OC)[C@H](c1cc3n(n1)CCNC3)N(C)[C@H](C)C2 962618804 CFOUFTGXIZODHI-XIKOKIGWSA-N 342.443 1.969 0 1 EDAF COC[C@H]1OS(=O)(=O)N[C@@H](CC(=O)SC(C)(C)C)[C@@H]1C 12472478 MBNYXAQOZRSDIH-LPEHRKFASA-N 325.452 1.319 0 1 EDAF O=C(NCc1ccon1)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12715068 KTJGMSIILGEYFN-CQSZACIVSA-N 345.374 1.911 0 3 EDAF CC(=O)O[C@@H]1[C@H](O)[C@](O)([C@](C)(O)CCC=C(C)C)CC[C@@]1(C)O 13377683 HUHFSXQUPUXLLB-UTSKFRMZSA-N 330.421 1.052 0 1 EDAF biogenic Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1 1857597460 YJZJKSONWCEOOI-CYBMUJFWSA-N 327.363 1.820 0 1 EDAF O=C(NCCNC[C@H](O)COc1ccccc1)Nc1ccccc1 11422348 BZIIAMBHONFBSU-INIZCTEOSA-N 329.400 1.838 0 1 EDAF CCc1c(C)nc(N)n2c(SCC(=O)N3CCC[C@@H](C)C3)nnc12 1331409 RCYYEBDCLOMNBE-SNVBAGLBSA-N 348.476 1.928 0 3 EDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@@H](OC(C)=O)C(=O)[C@H]1COC(C)=O 2356389333 RFSDHLTWOBLSFU-MUQADHOPSA-N 338.400 1.960 0 1 EDAF COc1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)n1 28017951 QTFDMDIOPXSABU-LBPRGKRZSA-N 348.334 1.481 0 1 EDAF COc1ccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)cc1 2356529978 YIEXMUKHLBFROS-BSDSXHPESA-N 327.380 1.703 0 1 EDAF CC[C@H]1Cn2c(c(NC(C)=O)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208408 NJIMDNYMQXTIEC-ZDUSSCGKSA-N 346.362 1.360 0 1 EDAF O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95678473 SOYBDXBXTZOLGY-ARFHVFGLSA-N 332.400 1.450 0 1 EDAF CN(C)C[C@H]1OC[C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]21 299843890 ZHXQJWPHEDYUIL-DAXOMENPSA-N 342.436 1.413 0 1 EDAF COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cnc(C)cn2)cc1 653918508 JZNZHEQKGMLKGG-MRXNPFEDSA-N 344.396 1.713 0 1 EDAF CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1CCC(=O)O 587392002 QBSZGTWMDDUDNQ-SFHVURJKSA-N 344.367 1.892 0 1 EDAF CN1CCN(c2ccc3nc([C@@H](O)C4CCOCC4)[nH]c3c2)CC1 586915070 ACAYKQHCPBQJEI-KRWDZBQOSA-N 330.432 1.775 0 1 EDAF C[C@]1(C2CCS(=O)(=O)CC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898982 GPFYILDZQYFGCL-GOEBONIOSA-N 341.404 1.465 0 1 EDAF CNC(=O)C1=C[C@@H](CCCN2CCOCC2)[N+](c2ccccc2)=C1C 1772617326 JOJNBTDWSVGYIC-GOSISDBHSA-O 342.463 1.959 0 1 EDAF CN(Cc1nc(-c2cnccn2)no1)Cc1[nH]nc2c1CCCC2 13595419 GNWWQWRJQHOOPT-UHFFFAOYSA-N 325.376 1.761 0 3 EDAF CCCOC[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650126 QPIZHRBMFQDNIZ-MJGOQNOKSA-N 333.428 1.938 0 1 EDAF COCCN1C(=O)C(=O)[C@@H](C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 169687774 IMSYJSFGNAVPBT-LSDHHAIUSA-N 335.356 1.008 0 1 EDAF CCOC(=O)CN1C(=O)S/C(=C\c2cccc(CC(=O)O)c2)C1=O 1857574468 AATDXKGBQDRSFJ-GHXNOFRVSA-N 349.364 1.913 0 1 EDAF CSc1nnc(-c2cccc(NC(=S)Nn3cnnc3)c2)o1 1951577 NNRAETWDVUKNFF-UHFFFAOYSA-N 333.402 1.991 0 1 EDAF O=[N+]([O-])C1=C2N(Cc3cnc(Cl)s3)CCN2[C@H]2CC[C@@H]1O2 103207640 UFRSFWVAFBZPGI-DTWKUNHWSA-N 328.781 1.879 0 1 EDAF C/C=C/C=C/C(=O)O[C@H]1CC/C=C\[C@@H](O)[C@H](O)[C@@H](CCC)OC1=O 102968203 TXPRZPDVUZCNLB-HUHPXOLGSA-N 338.400 1.814 0 1 EDAF COCC(=O)N1CC[C@H]2CC(=O)N(Cc3cccnc3)CC[C@H]2C1 15673139 PSBVSGVCYYHPGW-HOTGVXAUSA-N 331.416 1.315 0 1 EDAF biogenic CN(c1ccc2nn[nH]c2n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 147058932 RZWSVCNSDNTXPH-SNVBAGLBSA-N 335.375 1.339 0 1 EDAF COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@]2(C)C1=O 238767846 QXYGVYJICIIVLX-WYGUVQOISA-N 343.379 1.323 0 1 EDAF CC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2 145611243 DSRVSVZSWXAEBP-JTQLQIEISA-N 329.404 1.224 0 1 EDAF COCCN1C(=O)COc2ccccc2[C@@H]1C(=O)NC1CCCC1 95566397 BDMNHGIUXHHNHD-QGZVFWFLSA-N 332.400 1.654 0 3 EDAF Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC3)[C@@H]4C2=O)cc1 299880673 MRDDCSOUBMQAIJ-WOCWXWTJSA-N 338.407 1.556 0 1 EDAF Cc1cnc(N2CCN3C[C@H](OCc4ccccn4)C[C@@H]3C2)nc1 299841750 CJWMCAPMVGVRSQ-IAGOWNOFSA-N 325.416 1.660 0 1 EDAF COc1cccc(OC(=O)Cc2nc3nc(O)nc(O)c3cc2C)c1 587559986 RZKVVRJMHWNITA-UHFFFAOYSA-N 341.323 1.901 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](O)C(=O)c2ccccc21 587404888 SXKWWWMRCLBEFN-APWZRJJASA-N 337.331 1.564 0 1 EDAF Cc1cc2c(cc1O)[C@@](CC(C)C)(c1ncnn1C)N[C@H](C(=O)O)C2 963510453 QOXSPPAIXHTUGL-KSSFIOAISA-N 344.415 1.718 0 1 EDAF CNC(=O)OCC1=C(COC(=O)NC)[C@H](C)N(c2ccccc2)C1 5551449 WFFLUNZGDFAGMD-LBPRGKRZSA-N 333.388 1.904 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](CCC(=O)O)O[C@H]21 1857639219 DXLKTUQBQNUJRU-LTRYTXMFSA-N 338.312 1.643 0 1 EDAF CN1CC[C@]23CC(=O)[C@@H](CC(=O)O)C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 217096255 XQFNWJSYFHFOJS-ZLKDORHNSA-N 345.395 1.075 0 1 EDAF C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(C)=CC[C@H]2O)[C@@H]2OC(=O)C(=C)[C@@H]21 15056502 SJBLNIUSBRGFNL-QLUDMTMOSA-N 348.395 1.282 0 1 EDAF biogenic O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1Cl 45257599 ULTUTYRTZUGKHC-UHFFFAOYSA-N 334.807 1.385 0 1 EDAF Cc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)N3CCNCC3)co2)cc1 82070650 BSJNFYJXTHBTQP-CYBMUJFWSA-N 342.399 1.200 0 1 EDAF O=C1C(SCCO)=C(SCCO)C(=O)N1Cc1ccccc1 49803566 SVKYPUQTYFPUEA-UHFFFAOYSA-N 339.438 1.218 0 1 EDAF Cn1nccc1[C@H](OCC(=O)N1CCOCC1)c1ccc(F)cc1 45358344 WTKWGMZRDDFJAI-QGZVFWFLSA-N 333.363 1.524 0 1 EDAF Nc1nc(-c2ccccn2)nc(-n2nc(-c3ccccc3)cc2N)n1 230560761 LJBHXAARFXSVGI-UHFFFAOYSA-N 330.355 1.951 0 1 EDAF O=S(=O)(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96064054 VHJWUONJTGSBQD-LSDHHAIUSA-N 348.403 1.658 0 1 EDAF CC(=O)N[C@H](CC(C)C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 621476395 NQJNVMCWYVORER-CYBMUJFWSA-N 336.344 1.572 0 1 EDAF Oc1nncc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587007565 ANOCJVNRWGALGL-UHFFFAOYSA-N 332.121 1.531 0 1 EDAF Cc1c(F)ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586939409 OBHLKENBOAEADH-SECBINFHSA-N 337.380 1.783 0 1 EDAF CN(C)C(=O)COc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587369969 SFTUOKQVLCFPRZ-UHFFFAOYSA-N 340.339 1.570 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)n(C)c1 586947568 SQKQKNVBOJCPTC-UHFFFAOYSA-N 348.384 1.248 0 1 EDAF COc1ccc2cccc(CCNC(=O)CN3CCOCC3)c2c1 13738645 QZGWVMXBJDYKDJ-UHFFFAOYSA-N 328.412 1.839 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2NC(C)=O 169371370 ZNYKVSKTBZNVOA-VGWMRTNUSA-N 346.383 1.289 0 1 EDAF Cn1nccc1Nc1cc(O)cc(O)c1C(=O)N1Cc2c[nH]nc2C1 1857580199 ZKNGLEABRCYJBX-UHFFFAOYSA-N 340.343 1.454 0 1 EDAF O=C(CCN1N=C(c2ccccc2)CCC1=O)NC[C@@H]1CCCO1 4710049 MLSYZSBLROCREU-HNNXBMFYSA-N 329.400 1.698 0 3 EDAF COc1ccc(CN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc1OC 101591878 MGYAQEPRQTVZOM-AISJZKDKSA-N 325.408 1.964 0 1 EDAF Cc1ccc2c(c1)[n+]([O-])c(NCCN1[C@H](C)CCC[C@H]1C)n[n+]2[O-] 101099768 XTMGCVNZYHMNJA-ZIAGYGMSSA-N 331.420 1.485 0 1 EDAF CCN1CCN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1 20136894 ISVGGGOOLQLASN-UHFFFAOYSA-N 346.427 1.973 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCO[C@@H]1C2 27760372 DJOWCLQOXZPXAD-GXTWGEPZSA-N 325.796 1.134 0 1 EDAF O=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 28770627 ROXGIBIAIOVYLU-UHFFFAOYSA-N 330.315 1.953 0 1 EDAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)=C(O)O 69488198 ABGMEWNLMQJICW-ZDUSSCGKSA-N 341.371 1.405 0 1 EDAF endogenous,in-vitro CN1C(=N)N[C@@](c2ccncc2)(c2cccc(-c3cnccn3)c2)C1=O 34806434 RXUACQZGEBHKBX-IBGZPJMESA-N 344.378 1.779 0 1 EDAF CS[C@@]1(Cc2ccc(OCC=C(C)C)cc2)NC(=O)CNC1=O 14489261 GEMWIMNKHCDSOM-QGZVFWFLSA-N 334.441 1.879 0 1 EDAF biogenic Cn1c(N2CCO[C@@H](C3CCC3)C2)nc(-c2ccncc2F)cc1=O 199951986 NMRFTYLCMLGDQK-MRXNPFEDSA-N 344.390 1.987 0 1 EDAF CC1=C(C(=O)O)N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 40791319 DTQQKIXCVFTANS-IUODEOHRSA-N 348.449 1.788 0 1 EDAF CO[C@@H]1C[C@]23c4cc5c(cc4CCN2CC[C@@H]3C[C@H]1O)OCCO5 238780901 WZZWOAHYASKMAX-LRHNDGHRSA-N 331.412 1.701 0 1 EDAF N=c1[nH]c2nc(=N)c(-c3cccc(Br)c3)nc-2c(N)[nH]1 584905520 UWFFWZGQGRBIBG-UHFFFAOYSA-N 332.165 1.208 0 1 EDAF in-vitro COc1cc(O)cc(-c2nc3cccnc3n(CC(=O)O)c2=O)c1 1772607040 CGGAVFVOCRLXPQ-UHFFFAOYSA-N 327.296 1.257 0 1 EDAF CC(C)CN1CCNC(=O)[C@H]1CC(=O)NCc1cccc(Cl)c1 11701484 MBSPZNOOKSMBID-OAHLLOKOSA-N 337.851 1.803 0 1 EDAF NC(=O)CCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164750574 ZUCSMCFWKYPCQI-UHFFFAOYSA-N 326.331 1.974 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)nc21 26820625 BGSNAIYFQBPJHM-UHFFFAOYSA-N 337.376 1.807 0 1 EDAF C#CCn1cc(-c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)cn1 115153044 USBPPYLKYGBLIO-UHFFFAOYSA-N 340.387 1.203 0 1 EDAF CC(C)=CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356573290 IIIIUNUEKKQHPF-KLHDSHLOSA-N 337.416 1.581 0 1 EDAF CC(=O)c1ccc(N2C[C@H](Cn3cc(CCO)nn3)OC2=O)cc1 40892381 VIYVJGBMELIOJX-HNNXBMFYSA-N 330.344 1.041 0 1 EDAF COCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@@H](C)N2 82206971 CURDQVJQHGXDFN-GFCCVEGCSA-N 336.436 1.463 0 1 EDAF NS(=O)(=O)c1ccc(NC(=S)Nc2nnc(S)s2)cc1 96934143 XAIKAQRKGRRBRJ-UHFFFAOYSA-N 347.472 1.283 0 1 EDAF COc1ncn(C2=NCC(=O)N3CCc4c(cccc4C4CC4)C3=C2)n1 149506247 DNCAVIPSMHFJEK-UHFFFAOYSA-N 349.394 1.850 0 1 EDAF CC[C@H](CO)Oc1ccc(-c2n[nH]cc2CN(C)CCNC)cc1 474606093 HHJFNFLLPHTDTH-MRXNPFEDSA-N 332.448 1.878 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccnc(O)c2[nH]1 586957536 AKHYIXOVFBOGQH-AWEZNQCLSA-N 334.357 1.132 0 1 EDAF COC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(F)c3)C[C@]23C=C[C@H]1O3 5910154 ZVBPDJBZBVKMAA-BRXULGCHSA-N 337.734 1.939 0 1 EDAF O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1 13581950 SBUKSNPHYWXCDG-CYBMUJFWSA-N 330.450 1.408 0 1 EDAF in-vivo N[C@@]1(C(=O)O)[C@H](OCc2ccc(F)cc2F)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582185 ACALBGGRLIEDFO-YUVXLREMSA-N 345.273 1.075 0 1 EDAF N=C(N)NCCCCCCCNCCCCCCCNC(=N)N 13742469 QMMDXZGIATZULS-UHFFFAOYSA-N 327.521 1.443 0 1 EDAF CCCc1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1OC 169308341 BASSYYDTNNLLSN-UHFFFAOYSA-N 345.407 1.046 0 1 EDAF C[C@H](O)[C@@H]1C(=O)O[C@@H]2[C@H]1C1=CCCN3CCC[C@]14[C@H]2C[C@H]1CO[C@@]34C1 169652609 JQYPNSFOJGBSOS-RJBBADODSA-N 345.439 1.704 0 1 EDAF COc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1 1857609237 HZAMTTBQJJDDOR-GFCCVEGCSA-N 327.344 1.373 0 1 EDAF NC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1 13558650 HLZRAGFYWJMULH-INIZCTEOSA-N 339.395 1.367 0 1 EDAF O=C(COc1ncnc2ccccc12)NCCCN1CCCC1=O 2625176 MBYWTWGUWWABJL-UHFFFAOYSA-N 328.372 1.137 0 3 EDAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCOCC2)c(F)c1 3988466 RJOWXICICPFHLU-ZDUSSCGKSA-N 347.350 1.279 0 1 EDAF CCN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(OC)cc1 6803701 CVYTUINKLWZYQZ-STQMWFEESA-N 326.443 1.790 0 1 EDAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@@H]1O 2356286970 UTENFTHNWXFQEK-SVGFKBNWSA-N 329.400 1.219 0 1 EDAF CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 9224242 UNBRKDKAWYKMIV-GLJUWKHASA-N 339.439 1.925 0 1 EDAF COc1ccccc1CNCC(=O)N1CC(=O)Nc2ccccc21 59874297 LHURARBORBURQU-UHFFFAOYSA-N 325.368 1.770 0 3 EDAF CN1C(=O)c2ccc(Br)cc2[C@@]2(CC(O)=NC2=O)C1=O 26172079 NMDSFSRYUNPVIJ-CYBMUJFWSA-N 337.129 1.186 0 1 EDAF CCOC(=O)CC(=O)N1CCS[C@H]1COc1ccccc1O 27561948 RNFCHFMTTIGKJR-AWEZNQCLSA-N 325.386 1.626 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)NC3CCCCC3)CCN2C(C)(C)C1 2356592904 OTFNPJGFXVIGIH-MRXNPFEDSA-N 336.480 1.656 0 1 EDAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@H]12 2356757105 QWLVLKBPONBFQZ-FSZRXZPDSA-N 339.432 1.663 0 1 EDAF O=C(O)C1=N[C@@H](C(=O)O)CC(C=CNCCc2ccc(O)cc2)=C1 2356788186 WMBBIDQRFOUIDC-OAHLLOKOSA-N 330.340 1.347 0 1 EDAF COC(=O)c1cccc2c1=C(O)[C@H]1c3[nH]c4ccccc4c3CCN1C=2 2356833298 IFNZASNCFPVZSY-LJQANCHMSA-N 346.386 1.972 0 1 EDAF COCCNC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCCO3)cn1 74387602 SIEUPICFBIVRLB-UHFFFAOYSA-N 345.399 1.819 0 1 EDAF CCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O)C(=O)NC(C)C 95895394 QCCVGQJIUJZNNC-FGTMMUONSA-N 347.459 1.802 0 1 EDAF CN1C[C@H](NS(=O)(=O)N(C)C)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 34778437 VUEGYUOUAAVYAS-INWMFGNUSA-N 348.472 1.276 0 1 EDAF biogenic CCOC(=O)Nc1ccc(C(=O)NCc2nc3ncc[nH]c-3n2)cc1 587228981 WTABDSOPELSHRD-UHFFFAOYSA-N 340.343 1.803 0 1 EDAF N[C@]1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CCOC1 587247471 SHUYDADRUMXDMP-GFCCVEGCSA-N 326.150 1.598 0 1 EDAF O[C@@H]1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772615832 FKHKOSJBNTWNIX-MGPQQGTHSA-N 340.431 1.946 0 1 EDAF C[C@@H]1CCC[C@@H](NC(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)[C@@H]1C 103535126 GQQWFRBWSMLWST-WNFUIMESSA-N 347.459 1.460 0 1 EDAF O=C(CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)NOCc1ccccc1 27750348 SMCCUIFNXHOLDP-KBPBESRZSA-N 334.372 1.242 0 1 EDAF O=C(O)CNS(=O)(=O)c1ccccc1NC(=O)c1ccccc1 29333075 ZZWJCNLHOURUPF-UHFFFAOYSA-N 334.353 1.302 0 1 EDAF C[C@@H]1CCC[C@H](NC(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)[C@@H]1C 103535119 GQQWFRBWSMLWST-VMGMQJRWSA-N 347.459 1.460 0 1 EDAF NC(=O)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 28116685 APEXYZLHNCNEEE-UHFFFAOYSA-N 328.349 1.546 0 1 EDAF CS(=O)(=O)Nc1cc([C@H](O)CNCc2ccccc2)ccc1O 26828415 KXEHRNNYTAIYMN-MRXNPFEDSA-N 336.413 1.587 0 1 EDAF C[C@@H](NC(=O)[C@@H](N)Cc1ccc(Cc2ccccc2)cc1)C(=O)O 27644396 FFJSQFANSHIKSJ-DYVFJYSZSA-N 326.396 1.737 0 1 EDAF CSCC(=O)N1CCN2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1 25410715 UVOSPGSMSFFBSJ-GFCCVEGCSA-N 325.434 1.157 0 1 EDAF biogenic COc1cc2c(cc1O)CN1CCC3=C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@H]31 2356481158 GAZBADKQZDXFCT-MHORFTMASA-N 331.368 1.305 0 1 EDAF CO[C@@H]1CO[C@H]2[C@@H](N(Cc3ccccn3)Cc3ccccn3)CO[C@H]21 2356615580 HIZFOZAPCJDSHY-RDGPPVDQSA-N 341.411 1.660 0 1 EDAF CC(=O)Nc1cc(NC(C)=O)c(C=CC(=O)O)cc1C=CC(=O)O 2356836275 KZBZDXHVHBZSGH-UHFFFAOYSA-N 332.312 1.799 0 1 EDAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2ccsc2)[nH]c1=O 34987092 REQDTILUIVCLPV-QXFGSWAMSA-N 343.408 1.068 0 1 EDAF Cc1c(Nc2csc(N)c2C(N)=O)c(=O)n(-c2ccccc2)n1C 72120446 NHRCXKVQWUHCEP-UHFFFAOYSA-N 343.412 1.971 0 1 EDAF O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(F)cc1 49802674 QZZAWPCXBXQLSQ-UHFFFAOYSA-N 343.401 1.362 0 1 EDAF Cc1c(N2CCCCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 40974301 OMZBITCLETYKLW-UHFFFAOYSA-N 332.379 1.650 0 1 EDAF CCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC 40411945 YGNVHFFQWCVROG-UHFFFAOYSA-N 330.363 1.969 0 1 EDAF O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](O)CC[C@H]2O 145040700 SRIQWHSUZMCUCB-ZXGKTVMQSA-N 340.375 1.986 0 1 EDAF CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95908012 GTWYPIFYOHIWKX-KFWWJZLASA-N 341.452 1.005 0 1 EDAF Cc1cnc(N2CC[C@@H]3O[C@H](COCC(=O)N(C)C)CC[C@@H]32)nc1 96186085 KOGNICPAENBKGS-KKUMJFAQSA-N 334.420 1.016 0 1 EDAF CCOC(=O)[C@@H]1CCCN(Cc2cn([C@H]3CCCC[C@@H]3O)nn2)C1 254170011 ZHQIEENBUZDADH-KBMXLJTQSA-N 336.436 1.529 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@H](C)CO 299886727 XRUDNOGYOJDEKA-GBXOXIFSSA-N 326.437 1.236 0 1 EDAF C=C1C2=C(C(=O)N1OC)[C@H](OC(C)=O)[C@@](C)(O)[C@H](CCCCC)O2 473152893 WWPOCAWNOMBBCD-NUTKFTJISA-N 339.388 1.820 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1c(OC)ncnc1OC)[C@@H](C2)C3=O 587436815 UHBUPWHRDRICCA-BONVTDFDSA-N 328.324 1.991 0 1 EDAF CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1 587556841 ZYJDASSYVPKQOM-RVBZMBCESA-N 344.371 1.007 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(Br)c(O)c2[nH]1 587970991 QCUGZJDYUDZOIT-KVSKUHBBSA-N 341.117 1.530 0 1 EDAF NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(CC4CC4)CC3)nc12 1772619501 PLBKTCONLKDBNJ-UHFFFAOYSA-N 341.415 1.266 0 1 EDAF CC(C)[C@H]1CC(=O)N(CN2CCN(Cc3ccccc3)CC2)C1=O 1772602374 AXXDIUMJVXHJPN-QGZVFWFLSA-N 329.444 1.793 0 1 EDAF CC[C@]1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1 12472690 JXZPUMPVUNHYOU-SSDOTTSWSA-N 339.628 1.812 0 3 EDAF CCN1c2ncccc2C(=O)Nc2c(C3OCCCO3)cc(=O)[nH]c21 14943456 OYECWYMMCPIIJS-UHFFFAOYSA-N 342.355 1.929 0 1 EDAF COc1ccccc1N1CCN(CCCN2C[C@H]3CCCN3C2)CC1 19332271 YWCWBHPLDXEKQX-GOSISDBHSA-N 344.503 1.945 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@@H]([C@@H](C2)N13)N4C 169332738 VOUMVHRRAVBACH-NXVMQKRNSA-N 330.384 1.106 0 1 EDAF Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O 1857574282 YBIHVNADQSTKMY-HOTGVXAUSA-N 340.379 1.175 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 563628 SBRWXRGDSRABIH-CRJCFHLZSA-N 339.347 1.744 0 1 EDAF Cc1c(N2C[C@@H]3C[C@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911571467 DLNQDVXAHZSAQH-BUXKBTBVSA-N 342.418 1.780 0 1 EDAF O=C1NC(=O)[C@](CSCCO)(CSCc2ccccc2)N1 6580387 GNMOADKUOBAUPU-AWEZNQCLSA-N 326.443 1.224 0 1 EDAF O=C(CCCn1ncn2c(cc3occc32)c1=O)NCc1ccco1 6807600 SLFATXMVUUITSM-UHFFFAOYSA-N 340.339 1.932 0 1 EDAF CCN1CNS(=O)(=O)c2cc(C(=O)Oc3ccccc3)ccc21 28656157 IUFLMKKKXGWGRH-UHFFFAOYSA-N 332.381 1.982 0 1 EDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@H]1O 40712509 RUGMUNCUMXMEDQ-QLFBSQMISA-N 332.404 1.817 0 1 EDAF NC1=N[C@@]2(COC1)c1cc(Br)ccc1OCC21COC1 149299677 ZABSVJIMCNPJGL-AWEZNQCLSA-N 339.189 1.441 0 1 EDAF CC[C@H](C)c1nc2nc(N3CC[C@@H](NC(C)=O)C3)ccc2nc1O 299877141 GUBNURXEHQVQMF-CMPLNLGQSA-N 329.404 1.959 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586886214 OPMZGTCXQYOJKT-OUAUKWLOSA-N 331.397 1.849 0 1 EDAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)COCC1=O)CC2=O 587474495 FPKOYIIWMISSOH-GOSISDBHSA-N 347.367 1.454 0 1 EDAF Nc1ncnc2[nH]c(-c3nc(Cl)cnc3Br)nc12 587005200 BZLVAZUOERNUNK-UHFFFAOYSA-N 326.545 1.808 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)cc(F)c2[nH]1 586939009 MMYXGIDMTDTSJD-SSDOTTSWSA-N 341.343 1.614 0 1 EDAF NS(=O)(=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587177356 FUMMXOBGIDWYQG-UHFFFAOYSA-N 331.332 1.893 0 1 EDAF CCOC(=O)[C@@H]1COCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452493 DJJIPFNZLCKIPR-VBHSOAQHSA-N 332.352 1.781 0 1 EDAF CN(C)CCCNC1=C(c2cn(C)c3ccccc23)C(=O)N(C)C1=O 1857549323 LQDKPHYLYUKSGY-UHFFFAOYSA-N 340.427 1.429 0 1 EDAF CCOC(=O)N1C[C@@H]2CC[C@@H](C1)C2NCCNC(=O)C1CCCC1 101505674 PKCAOCAUNFEQJO-GJZGRUSLSA-N 337.464 1.749 0 1 EDAF O=C1NC(=S)N/C1=C/c1nc(-c2ccc3c(c2)COC3=O)cs1 101464000 ZZBDXOOGTRPEGG-ONNFQVAWSA-N 343.389 1.826 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@H]4[C@H](C2)N(C)CC[C@@]314 29237023 MYEYUQQXUIDIPN-REWGKKIESA-N 329.396 1.152 0 1 EDAF O=C(Nc1nccs1)c1ccc2[nH]c3c(c2c1)C[C@@H](CO)NC3=O 29125397 YRZLOOZAPFSUAZ-VIFPVBQESA-N 342.380 1.524 0 1 EDAF C[C@]1(C(=O)O)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)[C@@H]3[C@@]23CC[C@@]4(O)OC3)C1 2356734095 QDTFOSXXRBXCIW-MFHZZNIQSA-N 348.395 1.864 0 1 EDAF Cc1ccn2cc(CCNC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)nc2c1 39371319 SYIWVWSNCHJTSP-HUUCEWRRSA-N 327.384 1.968 0 3 EDAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(C(C)=O)CC1 199216937 CWFULJIGPSGVDA-QGZVFWFLSA-N 342.447 1.727 0 3 EDAF COc1cc(OC)c2c(=O)cc(CN3CCN(C(C)=O)CC3)oc2c1 95580514 PYSFTUOMEWTJGN-UHFFFAOYSA-N 346.383 1.474 0 1 EDAF COc1cc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)cc(OC)c1 254132981 QUMVESOWCHBEEV-DLZZHKMPSA-N 325.408 1.964 0 1 EDAF CCOC(=O)[C@H]1CNCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440141 OPYVGAFPNOXLHS-VFVRVIDISA-N 331.368 1.354 0 1 EDAF Oc1nncc2nc(C(F)(Br)Br)[nH]c12 587087197 MVPCDPYBWGPERD-UHFFFAOYSA-N 325.923 1.928 0 1 EDAF Cc1nsc(N)c1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963468930 JCAOOTWDCMBRRY-QFYYESIMSA-N 333.413 1.910 0 1 EDAF Cc1cccnc1CCNC(=O)C[C@H]1C(=O)NCCN1CCC(C)C 11667881 NFUPUHUPLFPRIT-KRWDZBQOSA-N 346.475 1.285 0 1 EDAF CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N21 16030994 STTQPWGUEOUBMQ-OAHLLOKOSA-N 341.411 1.381 0 1 EDAF biogenic O=NCc1cccc[n+]1COCCOC[n+]1ccccc1CN=O 169726913 ZZUUFZAQNABVLA-UHFFFAOYSA-N 332.360 1.443 0 1 EDAF COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@]34C)nccc2cc1C(N)=O 1857559964 SKBLRVFKJJMRBG-WRSAYESZSA-N 341.367 1.246 0 1 EDAF COc1ccc2nc(-c3cc(O)ccc3O)c(=O)n(CC(=O)O)c2c1 1857743665 RJYBOJCEFPNCMN-UHFFFAOYSA-N 342.307 1.568 0 1 EDAF O[C@H]1[C@@H](NCc2ccc(F)cc2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O 2356355648 HENBMCYLBONCNT-PLYYQAHHSA-N 346.406 1.195 0 1 EDAF CC(C)c1nccc(C[C@@H]2[C@H](NC3CCOCC3)C[C@@H](O)[C@H]2CO)n1 2356289743 YOIKGZKBCVULBD-WNRNVDISSA-N 349.475 1.269 0 1 EDAF Cn1nc2ccc(Nc3cc(=O)[nH]c4ccc5nn(C)nc5c34)cc2n1 6523611 UMCGOPRRFISNJR-UHFFFAOYSA-N 346.354 1.835 0 1 EDAF CN1[C@H]2CC[C@H]1CC(NC(=O)c1cc(=O)n(C)c3ccccc13)C2 100643174 VHMWWDVNCUMUQE-KBPBESRZSA-N 325.412 1.894 0 1 EDAF N[C@H](Cc1nc2ccc(F)cc2cc1CP(=O)(O)O)C(=O)O 29398542 IJKGRRJLWHRSIQ-SNVBAGLBSA-N 328.236 1.006 0 1 EDAF COc1ccc(OC)c(NC(=O)SC[C@H](NC(C)=O)C(=O)O)c1 66251700 NFYJELYXDHPSQB-NSHDSACASA-N 342.373 1.558 0 1 EDAF CC(C)NC(=O)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61905112 UUAWDWCVLMJOOM-YNEHKIRRSA-N 336.413 1.618 0 3 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](N)[C@H]3C)c(F)c21 28226920 RYQVLZBJPPLTRD-HQJQHLMTSA-N 337.326 1.534 0 1 EDAF O[C@@H]1CO[C@@H]2[C@H](NC(=S)Nc3cccc4ccccc34)CO[C@H]12 2356857984 SOQBJMGNAYIGHB-KLHDSHLOSA-N 330.409 1.653 0 1 EDAF CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 13358867 UAOSLESQKDQZRL-KGLIPLIRSA-N 342.399 1.420 0 1 EDAF biogenic CC(=O)O[C@H]1[C@@H](C)CC(=O)[C@]23CCCN4CCC[C@]2(C4)C(=O)C[C@H]13 238746926 MHLRCIPNSYRBQZ-YIBUMMLISA-N 333.428 1.978 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@@H]23)cc1 25169933 NPBREJGCXNZEGN-RBSFLKMASA-N 342.399 1.091 0 1 EDAF biogenic NS(=O)(=O)c1c[nH]c(-c2nc3nc(Br)ccc3[nH]2)c1 586930049 MZOJPTOFNYZDAP-UHFFFAOYSA-N 342.178 1.363 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C(N)=O)c2[nH]1 587226436 ZGRYRXIGLVUPIU-NSHDSACASA-N 338.367 1.746 0 1 EDAF CC1=C(c2ccc3nc([C@H](O)C4CCOCC4)[nH]c3c2)NNC(=O)C1 586917272 RWBURGMOWZCAJO-QGZVFWFLSA-N 342.399 1.778 0 1 EDAF Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC[C@H](CO)C2)n1 13800848 HQJROSRFUOEOOT-LBPRGKRZSA-N 340.431 1.242 0 1 EDAF CCC(=O)N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1 101546113 FXBSXRLWDPFQAV-BETUJISGSA-N 328.409 1.941 0 1 EDAF Cc1cc(NC(=O)CCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)n[nH]1 102839498 VDCMCYUAMKFKLC-GVARAGBVSA-N 328.372 1.244 0 1 EDAF CCN1CCN(C(=O)Cn2ncc3c4ccccc4nc-3c2O)CC1 101787030 JNCWKAJZBINMSK-UHFFFAOYSA-N 339.399 1.406 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@@H]4[C@H](C2)N(C)CC[C@]341 29237029 MYEYUQQXUIDIPN-XBRCSMIWSA-N 329.396 1.152 0 1 EDAF COC(=O)[C@@H](C)NC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12 504105662 SESOFCXXBOFBSF-LLVKDONJSA-N 331.372 1.198 0 1 EDAF biogenic CNC(=O)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 45352147 QJKSZLFKYPXYIV-UHFFFAOYSA-N 332.791 1.283 0 1 EDAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CO)c2F)cn1 224563968 SXWWUPCDDLMUKC-LLVKDONJSA-N 333.363 1.864 0 1 EDAF C[C@@]12[C@H](CC[C@@]34C[C@@H](CC[C@H]31)[C@@](O)(CO)C4)C1=CC(=O)OC1=C[C@H]2O 137927340 VUAWQNCRJHARRV-GQWJSDNQSA-N 346.423 1.674 0 1 EDAF C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1 84615358 ZVLSVEHZDIMZJH-ZTTNTWJXSA-N 349.822 1.603 0 1 EDAF CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(CO)cc2)cc1 96258186 JBWIRZAUSVBBCR-UHFFFAOYSA-N 337.383 1.953 0 1 EDAF O=C(CCCO)CCCCCCCCCC1=N[C@@H](CO)[C@H](O)[C@H]1O 145484051 CMHLWFDIUYEHTJ-BZSNNMDCSA-N 343.464 1.376 0 1 EDAF CCCN(CCC)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618015126 UDYUZAGESJATQS-KEYYUXOJSA-N 332.448 1.843 0 1 EDAF CCOCC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650135 AMSLPJFEACTIPG-IEBWSBKVSA-N 333.428 1.938 0 1 EDAF O=C(O)c1c[nH]c2ccc(S(=O)(=O)NCc3ccco3)cc2c1=O 216008 IBPUOEDYNBUDBD-UHFFFAOYSA-N 348.336 1.298 0 1 EDAF C[C@@H]1OC[C@@H]2[C@@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H]4C[C@H]2[C@H]1[C@@H](O)N34 2356378444 KMTRWCJWJKYMFP-IEFYFYNRSA-N 340.423 1.347 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C(C)(C)C)oc2C)[C@H](O)[C@H]1O 2356290364 QRGAIUBMWSRIBD-LVGORTOPSA-N 325.405 1.372 0 1 EDAF CC(=O)N1CCC(N2C[C@H]3C[C@H]2C(=O)N(C)c2ccccc2O3)CC1 2356298857 GQGQKWBUQVFQRW-WBVHZDCISA-N 343.427 1.496 0 1 EDAF CCC(=O)N1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 29127369 XXJZGOZURQXYRJ-UHFFFAOYSA-N 328.409 1.753 0 1 EDAF CCC1=C(C)C(=O)n2c1cc1c(C)c(S(=O)(=O)O)c(C)n1c2=O 26501907 QBTQVABQNFZWOS-UHFFFAOYSA-N 336.369 1.802 0 1 EDAF C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)nc3)C2=O)CCN1 64503360 AAEBPMYGFOMJRA-MRVPVSSYSA-N 341.198 1.352 0 1 EDAF O=C(Nc1cccnc1)c1ccc2[nH]c3c(c2c1)C[C@H](CO)NC3=O 29125442 RIDYFVBIZGSZQM-GFCCVEGCSA-N 336.351 1.462 0 1 EDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC(=O)CCC(=O)O 2356665373 DNKGWNLXBRCUCF-WSOGKROESA-N 342.432 1.666 0 1 EDAF CC(C)CN[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356866088 VLXNNLUKHGQMGD-TXCZRRACSA-N 344.415 1.929 0 1 EDAF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 87723432 QSMMSROGHQAUSB-JNGUWMMZSA-N 329.396 1.993 0 1 EDAF CC(C)Cc1nc2nc(N(C[C@@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231447 AJGQLBWRSLALND-VXGBXAGGSA-N 334.420 1.085 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](O)CC1 261137294 MILRKGUDXHMWDZ-HAQNSBGRSA-N 340.387 1.548 0 1 EDAF CCn1cc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)cn1 618015156 VBYLRBOXCQXDDG-DETPVDSQSA-N 342.403 1.050 0 1 EDAF CN(Cc1nc2cc3cn[nH]c3cc2[nH]1)S(=O)(=O)c1cccnc1 586929062 QLMVUOHYCLVSIZ-UHFFFAOYSA-N 342.384 1.655 0 1 EDAF [O-][n+]1ccccc1SCc1nc2ccc(-n3cnnn3)cc2[nH]1 586969689 VQWALCHFNRNCGH-UHFFFAOYSA-N 325.357 1.464 0 1 EDAF COc1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2n1 586957546 ASPXCFOHIZIHAL-OAHLLOKOSA-N 348.384 1.435 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)o1 586931541 XPXPUAJGSAWDJV-UHFFFAOYSA-N 334.357 1.172 0 1 EDAF CCOC(=O)C[C@@]1(c2cc(C)nn2C)NCCc2ccc(O)cc21 963327887 BEOXWJMPHSPLMX-GOSISDBHSA-N 329.400 1.777 0 1 EDAF COC(=O)CCCNC(=O)[C@@H]1CCC(=O)N(CCc2ccccc2)C1 11873045 LUBIESDWDPVCAU-MRXNPFEDSA-N 346.427 1.537 0 1 EDAF CCCOc1ccc2c(c1)[C@H](N(C)S(C)(=O)=O)[C@@H](O)C(C)(C)O2 13864740 WYJVNBJXXVCVIH-LSDHHAIUSA-N 343.445 1.940 0 1 EDAF N=C1NCCN1CCCC[C@H]1CNC(=N)N1CCc1ccccc1 1857637638 MQWVRKVPXDDFDM-INIZCTEOSA-N 328.464 1.448 0 1 EDAF O=C1c2ccc(N3CCNCC3)cc2-n2c1nc1ccccc1c2=O 3597732 XUCROCFXIJUTBA-UHFFFAOYSA-N 332.363 1.340 0 1 EDAF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] 102227635 YUFDTBJDQNECTI-UHFFFAOYSA-N 337.379 1.962 0 1 EDAF COCCCCOc1ccc(CC2C(=O)NC(=S)NC2=O)cc1 101282150 FVXITWMJMRGSDU-UHFFFAOYSA-N 336.413 1.182 0 1 EDAF CC(=O)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1 64573966 DMIMQUNGRKPUHD-UHFFFAOYSA-N 331.416 1.403 0 1 EDAF C[C@@H]1CC(=O)N(CCCCNC(=O)C=Cc2ccc(O)cc2)C1=O 2356552419 PQTXUZSPEDMWPQ-CYBMUJFWSA-N 330.384 1.697 0 1 EDAF CC(=O)N1CCC(NC[C@@H]2COCc3nc4cccnc4n32)CC1 2356663408 FDCBSCHABLJLBL-CQSZACIVSA-N 329.404 1.103 0 1 EDAF COc1ccc([C@@H](C)NC(=O)Cc2ccc(S(C)(=O)=O)cc2)nc1 66074564 IOKUXIYOQODJOV-GFCCVEGCSA-N 348.424 1.914 0 1 EDAF COC(=O)Nc1nc2ccc([C@@]3(O)NC(=O)c4ccccc43)cc2[nH]1 217694243 KMSNRQIUMNDKHX-KRWDZBQOSA-N 338.323 1.678 0 1 EDAF COC(=O)[C@@H]1[C@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)C[C@@](C)(CO)[C@@]21O 13378850 DZXAXKUHDLGMSG-CCHXJHGYSA-N 342.432 1.523 0 1 EDAF biogenic COC(=O)c1c(C(F)(F)F)nn(Cc2ccccn2)c(=O)c1OC 84713088 NHGIVXBOYGUUCF-UHFFFAOYSA-N 343.261 1.501 0 1 EDAF C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H](CN[C@H]2CC[C@@H](O)C2)[C@@]2(O)CN12 85547770 OWYLLOHDZAVQNA-YSBZRCALSA-N 344.455 1.498 0 1 EDAF biogenic,in-vitro O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@H](CO)C1 82081188 VTXDETKUWBSPEP-NSHDSACASA-N 330.340 1.915 0 1 EDAF Nc1nc(O)c2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c2n1 586997819 VTETXSCFSMUKFJ-MRVPVSSYSA-N 349.192 1.646 0 1 EDAF CC(C)(C)OC(=O)N1CC[C@]2(Cc3cc4c(O)nc(O)nc4nc32)C1 587558006 NZOOEEKJUSFFJO-KRWDZBQOSA-N 344.371 1.871 0 1 EDAF O=C1c2ccc(O)cc2O[C@@](CO)(C(=O)O)[C@@H]1c1ccc(F)cc1 587358823 XNRZCIVUKIPGBC-RHSMWYFYSA-N 332.283 1.706 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)c(F)cc2[nH]1 586938894 LCRXERSJIKSOJZ-ZETCQYMHSA-N 341.343 1.614 0 1 EDAF Cc1ccc(C)c2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc12 586939461 PDVSQEPVUPEQQI-LLVKDONJSA-N 333.417 1.953 0 1 EDAF CCOC(=O)[C@@H](CC(C)=O)[C@@]1(C)NCCc2c(C(=O)O)cccc21 963118387 CFOJVWHJCYXBHW-QAPCUYQASA-N 333.384 1.904 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3csc(-c4nnn[nH]4)c3)CC[C@H]2CN1 3823178 VYWIUZVCCSYERR-GUDRVLHUSA-N 333.417 1.875 0 1 EDAF COCCOc1c(Cc2cnc(N)nc2N)ccc(OC)c1OC 29558783 KNHFUWHTFGTAAW-UHFFFAOYSA-N 334.376 1.274 0 1 EDAF C[C@H]1Cn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C(=O)N1C 29129216 PZEVVUQWUFDLMW-VIFPVBQESA-N 332.335 1.132 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)nc21 29322992 CRCXNWDSBIHDLU-UHFFFAOYSA-N 335.335 1.215 0 1 EDAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)C2CC2)CN(C)C(=O)C1 2356585935 GQYCDQUNCRYIME-GJZGRUSLSA-N 337.464 1.398 0 1 EDAF CS[C@]12Cc3ccccc3N1C(=O)[C@@](CO)(SC)N(C)C2=O 2356806301 VRMGNHSNVZMDQN-LSDHHAIUSA-N 338.454 1.159 0 1 EDAF O=C1c2cc(-c3ccc(Cl)cc3)nn2CCN1CCOCCO 71295788 JUYCRYDYSAFZBX-UHFFFAOYSA-N 335.791 1.668 0 1 EDAF CCCCN1C[C@@H](COc2ccc(OC)cc2)OCCS1(=O)=O 96021249 BMFDZEITEWRIPQ-INIZCTEOSA-N 343.445 1.905 0 3 EDAF CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 96911116 ZITCPUXWBHEWPV-UHFFFAOYSA-N 336.653 1.956 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NC[C@H](C)O 299886147 WRQZGFJSRLAPIL-BYWZMDOFSA-N 326.437 1.236 0 1 EDAF COc1ccccc1CC(=O)c1nc2cc(S(N)(=O)=O)ccc2[nH]1 587930362 OTWDAUZCGAEASO-UHFFFAOYSA-N 345.380 1.644 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(C(=O)OC)ccc3[nH]2)n(C)c1 586947363 MUJOUPWGVIQDQP-UHFFFAOYSA-N 348.384 1.263 0 1 EDAF COC(=O)[C@@H]1C(=O)C[C@]2(CC1(C)C)NCCc1c(C(=O)O)cccc12 963128056 ZMLUPLWJSFCGFU-HNAYVOBHSA-N 345.395 1.904 0 1 EDAF CCOC(=O)c1ccc(NCC2=Nc3c(N)nc(N)nc3NC2)cc1 5422580 HPAFAQKXDWTYLT-UHFFFAOYSA-N 341.375 1.428 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@@H](N3CCOC3=O)CN1CC2 169310939 KDYHKCSEXBPFCA-KFWWJZLASA-N 347.415 1.155 0 1 EDAF O=C(c1ccncc1F)N1CCC(n2nnc3ncccc32)CC1 201449476 RMACMDHDTFNTDA-UHFFFAOYSA-N 326.335 1.838 0 3 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](O)[C@H](OC(C)=O)CCC(=O)O[C@H]1C 2356423929 GXBAKQFLYWSOJH-SCUASFONSA-N 326.345 1.049 0 1 EDAF CCOC(=O)c1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1 4030520 YMQNDJLKWVAIAN-UHFFFAOYSA-N 338.341 1.356 0 1 EDAF C[C@@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O 2356396294 GTWIMVZAWGXOJE-TVITZVMISA-N 338.444 1.016 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2)[C@@H]1O)c1ccccc1 2356288016 UFONYQKJEXAJPW-BZSNNMDCSA-N 326.396 1.335 0 1 EDAF CC(C)Nc1nc(Nc2cnccn2)cc2ncn(CCO)c(=O)c12 115624811 ALDQUQVZLDVCKX-UHFFFAOYSA-N 341.375 1.138 0 1 EDAF CCOC(=O)C[C@@H](c1nnn[nH]1)c1c[nH]c2cc(OC)c(OC)cc12 27766119 LNXPDDMCESJLCG-SNVBAGLBSA-N 345.359 1.783 0 1 EDAF COc1ccccc1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](O)C1 105849510 VYJZSAAVSGKTKC-HNNXBMFYSA-N 346.427 1.673 0 1 EDAF Cc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cl 100436702 KVTZQOFWKYDMLD-UHFFFAOYSA-N 330.775 1.957 0 3 EDAF COc1cc([C@H]2Oc3ccc(C(=O)O)cc3O[C@@H]2CO)ccc1O 103281682 MKLYIYQQEIPMNR-HZPDHXFCSA-N 332.308 1.972 0 1 EDAF COc1cccc2c1CC[C@@H](CNCCCNC1=NCCCN1)O2 26577527 LSZJOXDGWZUUFG-AWEZNQCLSA-N 332.448 1.307 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O 2356543193 ICHNWKCNPXYDRV-JAAXMTQOSA-N 334.409 1.036 0 1 EDAF N[C@H](CCC1=CN2CCCC[C@@H]2[C@@H]2CC[C@H](C(=O)O)N=C12)C(=O)O 2356622393 FCKFWNBMOKKZJC-REWJHTLYSA-N 335.404 1.235 0 1 EDAF O=C(CSc1nnc2ncccn12)Nc1ccc2c(c1)OCCO2 39981926 CPICZQIHUWJTPM-UHFFFAOYSA-N 343.368 1.626 0 1 EDAF CC[C@H]1Cn2c(c(NCC(C)C)c(=O)n(Cc3ccncc3)c2=O)N1 82213049 AGUWCJHGZKBLPG-AWEZNQCLSA-N 343.431 1.725 0 1 EDAF Nc1nc2cc(-c3nn(C4CC(O)C4)c4ncnc(N)c34)ccc2o1 142461763 PMWLHKAWVMRQSC-UHFFFAOYSA-N 337.343 1.495 0 1 EDAF Cc1cccc([C@@H]2CCCN(C(=O)CN3C(=O)CCNC3=O)C2)c1 95509522 YZRHOCSESZXQHI-OAHLLOKOSA-N 329.400 1.643 0 1 EDAF O=C([C@H]1CCCO1)N1Cc2nccn2C[C@H](COc2cccnc2)C1 96066873 OWYLOTYZTQLYNT-GOEBONIOSA-N 342.399 1.495 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3c(S)nc(S)nc3[nH]2)c1 587259959 KMTXQJYTKMIKEA-QMMMGPOBSA-N 346.441 1.272 0 1 EDAF CCS(=O)(=O)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587043627 RVGKGSBGLYTQHK-NSHDSACASA-N 325.415 1.261 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1ccc(S(N)(=O)=O)cc1)[C@@H](C2)C3=O 587450857 VKGALYFDVRIUTA-GUYCJALGSA-N 345.376 1.831 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1ccncc1 169332020 QTOSQQAHQJYVHN-HNNXBMFYSA-N 331.397 1.801 0 1 EDAF O[C@@H]1CC(CNCc2ccc(F)cc2)(COc2cnccn2)C[C@H]1O 2356383821 AFEZURBOQYGOKQ-HZPDHXFCSA-N 347.390 1.286 0 1 EDAF O=c1c(Br)c(N2CC3(COC3)C2)cnn1-c1ccccc1 103235321 OFJOCSGYZXGPNN-UHFFFAOYSA-N 348.200 1.832 0 1 EDAF COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC 8581972 ORVLOIUKTHUQPU-JTQLQIEISA-N 343.387 1.721 0 1 EDAF CC(=O)O[C@@H](C)n1cnc2c(N)nc(I)nc21 27651222 PCSINWRHSOEOHL-BYPYZUCNSA-N 347.116 1.095 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 2356534961 USXFRULVYXYYMD-HZPDHXFCSA-N 332.308 1.792 0 1 EDAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2ccccc2)N1C 2356837011 LFZLJDJXPDZYJG-SOLBZPMBSA-N 345.443 1.013 0 1 EDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC(CO)CC4)c3c2c1 38441516 ZXXLMTXFORXQPK-UHFFFAOYSA-N 325.372 1.419 0 1 EDAF CCn1c(-c2nonc2N)nc2cncc(OCC3CCNCC3)c21 40954793 FIFFDYNJQGROBO-UHFFFAOYSA-N 343.391 1.462 0 1 EDAF O=C(c1ccc(O)cc1O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1 40899325 RHVVQTXQCBKRAE-AWEZNQCLSA-N 347.392 1.786 0 1 EDAF COc1cc(C(=N)N)cc(OC)c1OCc1ccc(C(=N)N)cc1 96910514 ROARHCZCZDIWHM-UHFFFAOYSA-N 328.372 1.851 0 1 EDAF Cc1nccc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc12 586959113 OQGDGOBEYOLEIK-OAHLLOKOSA-N 332.385 1.735 0 1 EDAF CN(C)C(=O)Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587196585 ADMDSVIBMPZXHX-UHFFFAOYSA-N 326.150 1.654 0 1 EDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(C)=O)C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169360929 PKXVKKIOGVQWKJ-YXPJTWJFSA-N 341.407 1.748 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H]2NCc2ccc(OC)nc2)cc1 2356316394 FQCYHRSNFAXDDO-DKKFBQAASA-N 344.411 1.466 0 1 EDAF CCOCCCNC(=O)[C@@H]1CCCN(c2ncnc3onc(C)c23)C1 7004535 GIHCABWPODZELQ-CYBMUJFWSA-N 347.419 1.685 0 1 EDAF COc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)cc1 2356287143 CWFDKTNQCQOTFK-HZMVEIRTSA-N 328.368 1.098 0 1 EDAF C[C@@H](O)CN1CC(C)(C)CN(C(=O)CCc2ccccc2)CC1=O 105847955 NPBCYHQZXBHTSA-OAHLLOKOSA-N 332.444 1.697 0 1 EDAF CCCN1C[C@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 103224186 BZWLDSMYMFIKPT-QGPMSJSTSA-N 328.416 1.631 0 1 EDAF CO[C@](C(=O)NCc1cc(=O)[nH]cn1)(c1ccccc1)C(F)(F)F 23337197 YPPBKEOQYSFKGX-AWEZNQCLSA-N 341.289 1.490 0 1 EDAF O=[P@]1(O)Oc2ccccc2I(=O)(O)O1 27107095 QWUZNTYSUWUQPF-UHFFFAOYSA-N 331.986 1.576 0 1 EDAF COC(=O)c1ccc2c(c1)[C@@H](Oc1cc[nH]c(=O)c1)[C@H](O)C(C)(C)O2 26660775 WBWBDNAITFUYCD-CVEARBPZSA-N 345.351 1.814 0 1 EDAF C[C@H](NS(C)(=O)=O)c1onc(-c2ccc(F)cc2)c1C(=O)O 2356778244 PSOPHTHLTYGERG-ZETCQYMHSA-N 328.321 1.789 0 1 EDAF C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O 96272467 JNZMZFQJGGGBNU-JQFCIGGWSA-N 325.412 1.330 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2c(N)ccnc2[nH]1)C(C)C 586932619 IBYDCSLSLGBWAK-NSHDSACASA-N 325.438 1.957 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C(=N)N)cc2[nH]1 587232333 WXDAZNZNBVRGBK-QWHCGFSZSA-N 343.431 1.883 0 1 EDAF CN(C)C(=O)Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587197387 OADXBCDQHXAFRZ-UHFFFAOYSA-N 326.360 1.253 0 1 EDAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587827496 JNTJVTKJAXVDHE-BOUWURILSA-N 348.212 1.266 0 1 EDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@@H](OC)C[C@@H]1N(C2)C[C@H]3O 13783538 QAHZAHIPKNLGAS-RIOHULGPSA-N 331.368 1.195 0 1 EDAF COc1ccc(-c2ccc(C)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857750536 NBSPBWCENGHZRQ-MKXGPGLRSA-N 330.380 1.825 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@]2(C)[C@@H](C(=O)OC)[C@H]1c1ccc[nH]1 1635015 WJVLFMVJYIMZOE-JJRVBVJISA-N 334.372 1.397 0 1 EDAF C[C@@H](C(=O)N1CCC(C(N)=O)CC1)n1sc2ccccc2c1=O 6799816 OJJIEKFMZDNEFB-JTQLQIEISA-N 333.413 1.348 0 1 EDAF O=C1CCCN1C[C@@H](O)CN1CCN(c2ccc(F)cc2F)CC1 103218640 CVCNFYMEQBYZND-AWEZNQCLSA-N 339.386 1.070 0 1 EDAF Cc1noc(CCc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1 28821729 SNUHFSRRAHQKDD-SNVBAGLBSA-N 329.400 1.923 0 1 EDAF CO[C@@H]1[C@H](O)C[C@@H]2CCN(C)[C@H]2[C@H]1c1cc2c(cc1CO)OCO2 2356483423 KDFFHQWIQPWMSY-RBTXLDEZSA-N 335.400 1.091 0 1 EDAF C[C@]12CC[C@]3(O)NC(=O)C[C@@H]3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 2356607707 OAAKZYOMFCFNHM-AODPVBNGSA-N 349.471 1.551 0 1 EDAF CCC[C@H](NCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21)C(=O)O 27724889 JTWNCDACYCOZMD-YVECIDJPSA-N 326.393 1.074 0 1 EDAF Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC2CC2)cc1C 35431253 RQVVUUVJLDZNOR-AWEZNQCLSA-N 336.413 1.262 0 1 EDAF NCCCCCCNC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 19972648 FGEAGWLGVAXQRA-UHFFFAOYSA-N 329.400 1.512 0 1 EDAF biogenic CN(C)CCN1CCN(C)c2nc(-c3ccccc3)ncc2C1=O 299850250 TXLUGRPODBLEHB-UHFFFAOYSA-N 325.416 1.597 0 1 EDAF COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(N)C1 653882228 AOBSWIIFBXWNBX-UHFFFAOYSA-N 343.427 1.521 0 1 EDAF CCCc1[nH]c2c(C(=O)O)cccc2c1C(=O)N[C@@H]1CCOC1=O 587638820 VXAUCHLVNXNERN-GFCCVEGCSA-N 330.340 1.864 0 1 EDAF CN1CCc2cn(C)nc2[C@]1(CS(C)(=O)=O)c1cccc(F)c1 963953683 CHCOCEZZBPBHSQ-INIZCTEOSA-N 337.420 1.335 0 1 EDAF CN1CCc2cn(C)nc2[C@]12c1cccn1C[C@H]2[C@@H](O)c1ccncc1 963953696 CJZBRGZDEWJKOZ-QRFRQXIXSA-N 349.438 1.712 0 1 EDAF COc1ccccc1N1CCN(Cn2c(=O)oc3cccnc32)CC1 13220673 ZRAAFBZDDVUGQP-UHFFFAOYSA-N 340.383 1.778 0 1 EDAF COc1ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 13517151 QBIXQUUWHHOLLI-PTABEBQSSA-N 345.351 1.375 0 1 EDAF O=C1c2cccn2[C@]2(CC(O)=NC2=O)C(=O)N1CCc1ccccc1 13781440 AKJJSPZUJSXSRS-SFHVURJKSA-N 337.335 1.295 0 1 EDAF CCC(=O)O[C@@H]1[C@H](O)C=C2CCN3Cc4cc5c(cc4[C@@H]1[C@H]23)OCO5 2356333671 UEHWEXPUCDLSTI-CODKJTEISA-N 343.379 1.710 0 1 EDAF CCOC(=O)CN1C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)C1=O 1854177 JVFDGCGDQFBEBJ-NSHDSACASA-N 344.289 1.731 0 1 EDAF CCOC(=O)C[C@H]1NN=C2N(CCN2c2ccc(Cl)cc2)C1=O 28869701 VZKKHBYPNDGPAO-GFCCVEGCSA-N 336.779 1.185 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O 2356508894 UHZATJXCFWFCOD-KCQAQPDRSA-N 326.462 1.518 0 1 EDAF C[C@@H]1c2c(c(C=O)cn2C)[C@@H](n2cnc3c(O)ncnc32)C[C@H]1O 2356793524 HIODDSQIKRMOBZ-INTQDDNPSA-N 327.344 1.140 0 1 EDAF CC(=O)O[C@@H]1[C@H](O)[C@](O)([C@@](C)(O)CCC=C(C)C)CC[C@@]1(C)O 13377682 HUHFSXQUPUXLLB-BIVLZKPYSA-N 330.421 1.052 0 1 EDAF biogenic COCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(-c2ccccc2)cc1 95667952 SZOCSQPPICPLNU-QWFCFKBJSA-N 340.423 1.533 0 1 EDAF Cn1ccnc1CN1CCO[C@H]2[C@@H](CNC(=O)c3ccco3)CC[C@H]21 299842566 SLDAZCPWSMHKSS-CPUCHLNUSA-N 344.415 1.423 0 1 EDAF COc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1F 586923805 WGNOGCNHJMFLRG-UHFFFAOYSA-N 338.364 1.559 0 1 EDAF CCCCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 169319094 QAHVMHDNURLFLM-PMPSAXMXSA-N 336.432 1.457 0 1 EDAF O=C(O)[C@@](F)(Cc1cnc2c3ccccc3ccn12)P(=O)(O)O 1772620572 RVPDRJYJIIAUQK-CQSZACIVSA-N 338.231 1.958 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(=O)O[C@@H]2CN(C)[C@@H]3C1)OCO5 169375901 YEISBJOTHHFANE-DUBJGWMJSA-N 329.352 1.481 0 1 EDAF CS(=O)(=O)N1C[C@H]2N[C@H](C1)C2c1ccc(Br)cc1 100088964 IXMOKMJDSUAHQL-GHMZBOCLSA-N 331.235 1.148 0 1 EDAF C[C@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356303048 KVVOLIFDAMDRKF-CMPLNLGQSA-N 329.356 1.485 0 1 EDAF CN(C)[C@H](CNc1nc(-c2cnn(C)c2)cnc1N)c1ccccn1 32553555 YZTBTEFRMYSQIN-OAHLLOKOSA-N 338.419 1.569 0 1 EDAF COc1ccc([C@H]2Oc3c(OC)c(O)cc(O)c3C(=O)[C@H]2O)cc1O 14436411 YOIIYWWZNCKVFN-HUUCEWRRSA-N 348.307 1.498 0 1 EDAF biogenic C[C@H]1CN2CCN(S(C)(=O)=O)C[C@H]2C[C@@]1(C)c1cccc(O)c1 35075267 DYOKPHXLVIKCMO-YSVLISHTSA-N 338.473 1.636 0 1 EDAF O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95678466 SOYBDXBXTZOLGY-OAGGEKHMSA-N 332.400 1.450 0 1 EDAF CS(=O)(=O)N1CC[C@@H]([C@H]2Cc3nc(O)c4ccccc4c3CO2)C1 653767986 VEQPFKCEWHLXQF-BDJLRTHQSA-N 348.424 1.663 0 1 EDAF CCOC(=O)[C@@H]1CC[C@]2(CO1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587456226 TWUXFCQAFBIWIF-FHSNZYRGSA-N 332.352 1.924 0 1 EDAF CN(CC(F)(F)F)[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587368524 KYIDLQKSDGNLLJ-QMMMGPOBSA-N 328.294 1.787 0 1 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587250689 WQYKRLSLFLZMIP-UHFFFAOYSA-N 346.368 1.082 0 1 EDAF CN1CCc2cn(C)nc2[C@]1(C)C[C@@]1(O)C(=O)Nc2ccccc21 963955582 QNCICNUYEHFZIG-ROUUACIJSA-N 326.400 1.353 0 1 EDAF CCCCN1CC[C@@](O)(c2cc(C(=O)O)[nH]c2-c2cc(C)no2)C1=O 5922196 ZCCCDKWKNIEVJQ-QGZVFWFLSA-N 347.371 1.896 0 1 EDAF C[C@@H]1C(=O)N(C(=O)CCO)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 13471488 XUZCRYUFMYDBMF-DUVNUKRYSA-N 346.383 1.153 0 1 EDAF CCCn1c(=O)c2c(nc(-c3ccc(N)cc3)n2C)n(CCC)c1=O 13559714 HKELGASCWOXSKD-UHFFFAOYSA-N 341.415 1.966 0 1 EDAF CC[C@H](c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1 19500639 KPOKIVMWDQFCDZ-QGZVFWFLSA-N 344.463 1.588 0 3 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1O 150338600 ZDCDOZFPRHZADM-FIXIBIHLSA-N 341.367 1.321 0 1 EDAF Cc1nnc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)s1 169327205 LGTBLSSOHQGXAY-UHFFFAOYSA-N 340.382 1.274 0 1 EDAF C[C@@H](CN(C)Cn1c(=O)oc2cc(Cl)ccc21)N1CCOCC1 169341735 RNQLDJXPPALDLA-LBPRGKRZSA-N 339.823 1.858 0 1 EDAF Cc1cc(=O)c(O)cn1CCNC(=O)c1cc2ccccc2oc1=O 1911576024 CFWWOVHEGYSGNF-UHFFFAOYSA-N 340.335 1.399 0 1 EDAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)n1 4057469 WZZSDWNFDJVCPR-HMEQZMJYSA-N 325.368 1.526 0 1 EDAF CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)CC1 4101315 XYRSQXIKDNACKC-CYBMUJFWSA-N 348.447 1.745 0 3 EDAF CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 6936301 FGTSASJJGYMQCE-ZDUSSCGKSA-N 342.447 1.905 0 1 EDAF COC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2[C@H]3[C@H]1O)OCO4 105236956 SZCHXNLVRKQEGO-JUKXBJQTSA-N 331.368 1.285 0 1 EDAF O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356294847 FBTTZKKSQCWFFK-QCODTGAPSA-N 341.839 1.732 0 1 EDAF O=C1NC(=S)N/C1=C\c1cccc(-c2ccc3c(c2)CNC3=O)c1 103234945 WETPEKZWYOKXSE-CHHVJCJISA-N 335.388 1.942 0 1 EDAF O=C(Nc1ccccc1-c1nnn[nH]1)c1cccc(-c2nnn[nH]2)c1 27198131 NZWNHWXXAQBYAK-UHFFFAOYSA-N 333.315 1.299 0 1 EDAF NCC(=O)NC[C@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29127832 WRXKFTMLELOBNB-DYESRHJHSA-N 349.434 1.609 0 1 EDAF CCN1CCN(C(=O)CCCN2C(=O)COc3ccc(C)cc32)CC1 20413208 JJLFGYVDOVTGBL-UHFFFAOYSA-N 345.443 1.665 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2)[C@@H]1O)c1ccc(F)cc1 2356524382 BRPAPPOOFUQKLQ-BZSNNMDCSA-N 344.386 1.474 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O)Nc1ccccc1 2356751133 KBMDIJLMCRDADM-YESZJQIVSA-N 333.432 1.859 0 1 EDAF N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 38792535 ARYBUAJCYBUCQJ-GJZGRUSLSA-N 344.367 1.144 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2[N+](=O)[O-] 36177210 KBPSBXXEXKZSAG-ZOBORPQBSA-N 334.328 1.430 0 1 EDAF COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1 82195988 MYKRDSDNEFXOAG-UHFFFAOYSA-N 342.355 1.053 0 1 EDAF CC[C@@H]1Cn2c(c(NCC3CC3)c(=O)n(Cc3ccncc3)c2=O)N1 82213052 XWHSRHHGVIGUKN-CQSZACIVSA-N 341.415 1.479 0 1 EDAF CC[C@H]1Cn2c(c(NCC3CC3)c(=O)n(Cc3ccncc3)c2=O)N1 82213053 XWHSRHHGVIGUKN-AWEZNQCLSA-N 341.415 1.479 0 1 EDAF O=C1C[C@H]2[C@H]3CCN(c4ccc(CCO)cc4)[C@H]3[C@@H]1[C@H]1OCC[C@@]21O 238734917 MYHKJABAUFWFKY-WFDVMHAPSA-N 343.423 1.155 0 1 EDAF O=C(O)c1cc(NCCCO)nc2c1cnn2Cc1ccncc1 95585190 UGUILTBFXURYHI-UHFFFAOYSA-N 327.344 1.367 0 1 EDAF COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C[C@H](O)[C@@H](O)C3 238735262 BITWJRJAUFCALC-STQMWFEESA-N 346.379 1.836 0 1 EDAF Cn1cccc1C(=O)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 378655026 OTIWJUXTMFQKKI-UHFFFAOYSA-O 328.739 1.953 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N[C@H](C)CO 299886728 XRUDNOGYOJDEKA-JKBIFYPQSA-N 326.437 1.236 0 1 EDAF CN(C)CCOc1ccc2nc(CCOCCOCCN)[nH]c2c1 587246952 ZSJCFALCCCGKPH-UHFFFAOYSA-N 336.436 1.038 0 1 EDAF O=C1C[C@]2(C[C@@H]3CN[C@H](C(=O)O)[C@@H]32)Oc2c1ccc1c2CCCC1 587524079 JRLACXZQKHYROS-GLCQIGPWSA-N 327.380 1.962 0 1 EDAF C[C@@H]1N=C2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)[C@H]2N1C 169712876 DXGLKASDSDAWPQ-ABAIWWIYSA-N 330.411 1.587 0 1 EDAF COC(=O)C1=CN=C[C@@H](C(=O)OC)[C@H]1c1ccc(C(=O)OC)cc1 4667329 QJWZODPYOMNVGM-TZMCWYRMSA-N 331.324 1.487 0 1 EDAF COc1ccc2c(c1)=C/C(=C1\N=NN(c3ccc(F)cc3)N1)C(=O)N=2 100558896 OOMITFMXLOGSOM-PEZBUJJGSA-N 337.314 1.378 0 3 EDAF CCN1CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(C)cc3)C2)CC1 20724658 XDICQWFFBWVHJP-GOSISDBHSA-N 343.471 1.550 0 1 EDAF NCCCC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 28654915 UFZLFTUBVJCUFP-HOCLYGCPSA-N 326.400 1.049 0 1 EDAF Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)COCC(N)=N3)c2)cn1 113660918 QCOIOASJNWMYBJ-QGZVFWFLSA-N 343.362 1.779 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(CO)c3)c(F)c2)C(=O)O1 28086678 BKRIBYFSJUKDAW-AWEZNQCLSA-N 347.346 1.570 0 1 EDAF COc1ccccc1C1=C(Nc2cccc(C(=O)O)c2)C(=O)NC1=O 27726608 YIMDOKAABQPOQP-UHFFFAOYSA-N 338.319 1.873 0 1 EDAF CCCc1cc(N2CCC[C@H](O)C2)nc2sc(C(N)=O)c(N)c12 45290552 AQTGJJPOCBCGFT-JTQLQIEISA-N 334.445 1.891 0 1 EDAF COc1cccc(CNc2c3n(c(=O)n(C(C)C)c2=O)CCN3)c1 82204527 PUBGWESSZGCPSQ-UHFFFAOYSA-N 330.388 1.637 0 1 EDAF CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903522 RVMSLRXUHQCABA-RRFJBIMHSA-N 341.452 1.005 0 1 EDAF O=C(O)[C@@H]1CN(Cc2nc3ncccn3n2)C[C@H]1c1cccc(F)c1 91987550 YRMWKLFXMYHNOM-UONOGXRCSA-N 341.346 1.564 0 1 EDAF COC1=C[C@]23CCN(C)[C@H](Cc4cc5c(cc42)OCO5)C3=C[C@@H]1O 95909441 OGNDWOLQVJVEIF-ZRGWGRIASA-N 327.380 1.745 0 1 EDAF biogenic,in-vitro COc1ccc(C2=NO[C@@H]3[C@H](C(=O)O)C[C@H](C(=O)O)[C@H]23)cc1OC 653794130 WLDAQNRTPYBKNM-LIMOIJHXSA-N 335.312 1.228 0 1 EDAF CN(C)CCOc1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1 587971046 RMJGJVSAEIEYAC-STQMWFEESA-N 333.344 1.002 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc3c(cc2[nH]1)OCCO3 587203895 NIEKFTULEKMHBE-LBPRGKRZSA-N 346.387 1.413 0 1 EDAF Cc1nc(N(C)C)ncc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587195244 FOCILVTUCMQEHQ-UHFFFAOYSA-N 333.373 1.641 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2NNC(=S)N2)N1 587845362 QKXHDEVNVMXULS-WIHYOSRFSA-N 345.241 1.472 0 1 EDAF CCOC(=O)[C@@H]1COCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452148 DJJIPFNZLCKIPR-FHSNZYRGSA-N 332.352 1.781 0 1 EDAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cn(CC(=O)O)cn1 963608468 LGGZWFDZEYGDKB-BMLIUANNSA-N 331.372 1.609 0 1 EDAF O=C(CSc1nc(O)c2c[nH]nc2n1)NCCc1ccccc1 18055798 UFTSCMXPNIEBDF-UHFFFAOYSA-N 329.385 1.510 0 3 EDAF COc1ccc2c(Br)c3n(c2c1)C[C@H](O)CNC3=O 169352560 BOVRWIMDXLBREC-SSDOTTSWSA-N 325.162 1.517 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)c2c(-c3ccccc3)noc2[C@@H](C)O)C1 2356346409 QTFNWVIWQUHGRU-RISCZKNCSA-N 343.383 1.746 0 1 EDAF COc1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 3900210 DHLPRWUWXNNMRZ-LZDSYCOUSA-N 340.379 1.831 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3cc(C)nn3CC)nc2n(CCC)c1=O 36190425 XMBZQKGOUSKEJS-UHFFFAOYSA-N 344.419 1.898 0 1 EDAF Cc1nc(CCN)cc(N2CCC[C@@H](C(=O)c3ccccn3)C2)n1 39552516 IKAVJLBCYIIEKP-CQSZACIVSA-N 325.416 1.781 0 1 EDAF COc1ccc(-c2cc3n(n2)CCN(CCOCCO)C3=O)cc1 71280767 DAPSHVMKGRBBHN-UHFFFAOYSA-N 331.372 1.023 0 1 EDAF COC(=O)CCc1nc([C@@H]2CC(c3ccc(O)c(F)c3)=NO2)no1 43071878 QVOODYQAHMMUQF-LBPRGKRZSA-N 335.291 1.886 0 1 EDAF Cc1ccccc1C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O 96272464 GLOHCSYXIQCSMI-IRXDYDNUSA-N 325.412 1.078 0 1 EDAF CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95903518 RVMSLRXUHQCABA-KFWWJZLASA-N 341.452 1.005 0 1 EDAF CN1CCN(C(=O)[C@H]2C[C@H]3[C@@H](CCN3Cc3cccs3)O2)CC1 299843433 ROHQMFDGEIAMOS-ARFHVFGLSA-N 335.473 1.254 0 1 EDAF C[C@@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3cccc(F)c3)CC2)C1=O 653780427 ANXXTGNQYVZWFD-CHWSQXEVSA-N 347.390 1.258 0 1 EDAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)NCC(=O)O)CC2=O 587471572 TZVPDFLEPIBQSS-QGZVFWFLSA-N 335.356 1.660 0 1 EDAF Cc1c2c(nn1C)[C@H](c1cnc(NC(C)C)nc1)N[C@@H](C(=O)O)C2 962704933 DXEDWCJSHJREAG-OLZOCXBDSA-N 330.392 1.027 0 1 EDAF CCOC(=O)C1CCN(C(=O)Cn2cc3c(n2)CC[C@@H](C)C3)CC1 5147815 YLVFVMGFTFFWNU-CYBMUJFWSA-N 333.432 1.810 0 3 EDAF O=C(Cn1ncn2cccc2c1=O)NCCc1ccc(Cl)cc1 6799482 KOLGZTAPAHNPBL-UHFFFAOYSA-N 330.775 1.508 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101411342 SBRWXRGDSRABIH-APYUEPQZSA-N 339.347 1.744 0 3 EDAF CN1C(C(=O)Nc2ccccn2)=C(O)c2cc(F)ccc2S1(=O)=O 28096304 DNDUNZBZFBWQIT-UHFFFAOYSA-N 349.343 1.720 0 1 EDAF CC[C@@]1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 26655808 KTIRBUGSEJOKOQ-FQEVSTJZSA-N 348.358 1.854 0 1 EDAF O=C(/C=C/c1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1 98209161 VFWJQFJBFDGGJD-NKSUMMKUSA-N 349.390 1.656 0 1 EDAF in-vitro CC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21 95595924 MKLNVNFIBKVSOF-UHFFFAOYSA-N 328.376 1.614 0 1 EDAF COCCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]1Cc1cnn(C)c1 96200221 XOFFUCVVGSJMGP-LSDHHAIUSA-N 347.419 1.072 0 1 EDAF COc1cc(CN2C(=O)c3nccnc3C2=O)cc(OC)c1OC 299868114 QWLFCIQLKPEPRR-UHFFFAOYSA-N 329.312 1.299 0 1 EDAF O=C(c1ccnnc1)N1CCN2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 299842885 JSPKNKBCMXECJE-RDJZCZTQSA-N 342.374 1.593 0 1 EDAF COc1ccc(CN2C[C@H]3OCCN(c4ncccn4)[C@@H]3C2)cc1 299842167 KJQMXZFXODZPBG-IAGOWNOFSA-N 326.400 1.575 0 1 EDAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1O 653788051 VEFGJNLPOQAAMR-UHFFFAOYSA-N 335.327 1.399 0 1 EDAF Nc1c(F)c(F)cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1F 587136457 HUDJNYRGWLEHAI-UHFFFAOYSA-N 342.302 1.877 0 1 EDAF CCOC(=O)[C@H]1CN(C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392473 AIFNVJGFLFGCQQ-ACJLOTCBSA-N 332.400 1.796 0 1 EDAF CN1CCN(c2ccc3nc(C[S@](=O)CC4CC4)[nH]c3c2)CC1 586958902 JZBKRUGNFSRMFO-HSZRJFAPSA-N 332.473 1.973 0 1 EDAF CCCCNc1nc(N)nc2c1CN(C(=O)c1cc(C)on1)CC2 205568032 RWGHYTGLOHEBNT-UHFFFAOYSA-N 330.392 1.766 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H]([C@@H](C)O)[C@@H]1C[C@H]23 13309622 DWLJVOJBWLYMJO-JGBOPPPXSA-N 340.423 1.882 0 1 EDAF CC(C)C[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 26144396 SRUJLBVJQNSWQN-CJNGLKHVSA-N 332.400 1.934 0 1 EDAF CCN1CCN([C@H](c2cccs2)[C@@H](C)NS(=O)(=O)CC)CC1 22585446 OTDCXZQURPNAGP-HIFRSBDPSA-N 345.534 1.755 0 1 EDAF COC(=O)C=C1[C@]2(C(=O)OC)C[C@@H]2CN2CCC3=CC[C@@H](OC)C[C@@]312 2356674450 IXPXIZDMHJVFFO-TUFGIGEDSA-N 347.411 1.458 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@@H](O)[C@@]34C[C@@]23O[C@H]1C[C@]3(CO)C(=O)O4 2356811685 BQAANQJBTMDRLQ-RCWRWPGESA-N 334.412 1.709 0 1 EDAF CC(=O)Nc1nc2c(N)cccc2n2c(=O)n(-c3ccccc3)nc12 34800801 KTKFGKLOHICPDE-UHFFFAOYSA-N 334.339 1.574 0 1 EDAF CC(C)NC(=O)c1nnc2n1CCN(Cc1cccc3c1OCO3)C2 74376308 MRFSZBQPMGCRSV-UHFFFAOYSA-N 343.387 1.161 0 3 EDAF Cc1cc(O)c2c(=O)c(=O)c(=O)c3c(O)c4c(c1c23)O[C@@H](C)C4(C)C 13374241 JTGPBXBAOCOOAM-ZETCQYMHSA-N 340.331 1.727 0 1 EDAF biogenic CCOC(=O)c1nnn2c1nc(N1CCOCC1)c1sccc12 95593138 PKNSJOBZSFEXCG-UHFFFAOYSA-N 333.373 1.352 0 1 EDAF CCCCC[C@H](O)[C@@H](CC(=O)O)SC[C@@H](NC(C)=O)C(=O)O 238765843 JSPXSZOTOPIHQU-GRYCIOLGSA-N 335.422 1.093 0 1 EDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3cccnc3)c1[nH][n+]2=O 377825212 GIILAQJWQFIMJP-UHFFFAOYSA-O 336.331 1.755 0 1 EDAF Cc1c(Br)cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1C 586885790 DGSWMAFIVKHBKP-VHSXEESVSA-N 329.150 1.421 0 1 EDAF Nc1cc(N2CCN3CCC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585771 GHFKWFDVWIFPQJ-NSHDSACASA-N 325.376 1.251 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@H](O)C4)ccc1c23 1857758701 NDUNKICEEAQTAD-NSHDSACASA-N 346.408 1.575 0 1 EDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@H](OC(C)=O)C(=O)[C@H]1COC(C)=O 2356389332 RFSDHLTWOBLSFU-CVYDXHPNSA-N 338.400 1.960 0 1 EDAF O=C1CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1 6919918 STQXAKFIRPTLOX-UHFFFAOYSA-N 337.383 1.408 0 3 EDAF C[C@@H](NC(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100297132 OOCQXOJFFJJXLF-GRLWGSQLSA-N 326.356 1.356 0 1 EDAF O=C(C1=CN2C=CC=C[C@@H]2N1)N1CCN(Cc2ccc(F)cc2)CC1 100083931 AMZQAOYMCSNCRB-GOSISDBHSA-N 340.402 1.626 0 1 EDAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3ncc4ccc(c2c43)N1C 29133081 UWDSNDOLVCLEJW-BBRMVZONSA-N 326.400 1.419 0 1 EDAF CNC(=N)N[C@H]1CC[C@]2(C)CC[C@@H]3CC4=C(C(=O)O)[C@H](O)C[C@@]42[C@]13C 103524989 KSOKYJRUWNWNAW-FSMDJEGPSA-N 347.459 1.851 0 1 EDAF biogenic,in-vitro O=C(c1ccccc1)N1CCN2C(=O)N(Cc3cccnc3)C[C@@H]2C1 2356325594 QGNRYXIDODBMTF-KRWDZBQOSA-N 336.395 1.844 0 1 EDAF CCC[C@H](CN[C@@H](CNC)[C@H](C)O)NCCc1ccc(OC)cc1 22938913 FODPYHULBQFFFJ-WDYCEAGBSA-N 337.508 1.554 0 3 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C(C)=O 29223405 OHUOYIUXXBLSTC-UGUYLWEFSA-N 331.368 1.784 0 1 EDAF CC(=O)O[C@@H]1[C@H](C)CC(=O)[C@]23CCCN4CCC[C@@]2(C4)C(=O)C[C@@H]13 2356553059 MHLRCIPNSYRBQZ-JEKTVJEGSA-N 333.428 1.978 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3c(C)noc3C)[C@@H](O)[C@H]2O)n1 2356780180 OAKIRGKFCCKGBQ-QXRTWZOPSA-N 347.415 1.274 0 1 EDAF O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1Oc1ccccc1 2356828017 IRKOMQCJJDZJBQ-ZKXLYKBJSA-N 328.368 1.103 0 1 EDAF COCc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)n1 45348330 AUBIOACYLHNVOM-UHFFFAOYSA-N 340.343 1.185 0 1 EDAF Cc1ccc(-c2nc(C(=O)OCCN(CCN)CCO)co2)cc1 82074725 PPOKSDBLPDUEFG-UHFFFAOYSA-N 333.388 1.060 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1 25169926 NPBREJGCXNZEGN-KFWWJZLASA-N 342.399 1.091 0 1 EDAF biogenic COc1cccc(-c2ccc([C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO)cc2)c1 95797202 FNXSKSRVFULQKU-WSTZPKSXSA-N 338.407 1.621 0 1 EDAF CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95908205 UDNDOFJZCBESNN-XHSDSOJGSA-N 340.464 1.508 0 1 EDAF CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95676536 ZOKIFIDHVZYURK-ARFHVFGLSA-N 338.448 1.284 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)C1CCCCC1 618012918 GKUFCVHAZNRASZ-YEWWUXTCSA-N 344.459 1.986 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587968857 GOQVNHVPFBTFHC-UVAGUKSRSA-N 345.424 1.857 0 1 EDAF NC(=O)CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657867 CGTKZNBVAIJXJI-UHFFFAOYSA-N 325.299 1.718 0 1 EDAF COCCOc1nc(C(=O)N[C@@H](CC2CC2)C(N)=O)ccc1C1CC1 207734309 XSNWYJFFDWYPKZ-HNNXBMFYSA-N 347.415 1.368 0 1 EDAF Cn1nccc1Nc1ncc2c(n1)CCN(C(=O)c1cccnc1)C2 1772605917 HTDUCXSZMDZCEV-UHFFFAOYSA-N 335.371 1.547 0 1 EDAF NC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1 12482371 JODHVFZZAXIHKU-WBMJQRKESA-N 335.356 1.404 0 3 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CC(=O)O 169297247 NNXMMDLIBQXLIJ-KNCOVGOOSA-N 347.367 1.323 0 1 EDAF C[C@@H](O)CNC(=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166202878 NAVFJMLXKQDHNK-GFCCVEGCSA-N 340.383 1.740 0 1 EDAF CC(=O)c1cc(C)c(O)c(CC2=C(O)[C@@H](CC(=O)O)OC2=O)c1O 39559748 UUIXAUNVUMHZTJ-LLVKDONJSA-N 336.296 1.364 0 1 EDAF O=c1/c(=C/c2ccccn2)sc2nc3cc4c(cc3n12)OCCO4 1860111 IZSFWOOVKAQDAG-CHHVJCJISA-N 337.360 1.623 0 1 EDAF C[C@]12CC=C3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)[C@@H]3O 2356336581 LRJJWHNBXAUSGE-WVEJCIDLSA-N 346.423 1.674 0 1 EDAF COCCNC(=O)CN1CCN(Cc2cccc(Cl)c2)C1=O 4931086 AIKFNKNZGVXHLS-UHFFFAOYSA-N 325.796 1.340 0 3 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C/C3=C/CO 104291286 PNYOGGAOQVIZDM-GJPQHESHSA-N 334.419 1.996 0 1 EDAF CC[C@@H](C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O 27555019 IMTGUGLNCFNYNG-KCJUWKMLSA-N 345.446 1.120 0 1 EDAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3ccc4c(c23)N1[C@@H](C)C4 27522589 UOMCSRBKXRPHBD-YLVFBTJISA-N 327.428 1.977 0 1 EDAF CC(=O)N1CCC(N2CC[C@H](CO)N(C)c3ncccc3C2)CC1 2356292909 AXTGZDPNDSZLGJ-QGZVFWFLSA-N 332.448 1.095 0 1 EDAF O=C(O)C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1ccccc1Cl 29398908 PSDYSJQVWDNIAP-MRVPVSSYSA-N 338.669 1.800 0 1 EDAF NCc1cc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)ncn1 39460835 PNQLVTKDLJGYBB-UHFFFAOYSA-N 345.354 1.132 0 1 EDAF CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1SCC(C)C 49088539 DHFAPSANOAWJDB-UHFFFAOYSA-N 334.438 1.971 0 1 EDAF COc1ccc(C(=N)N)cc1-c1cn(-c2cccc(C(=N)N)c2)nn1 45259169 DBMSZYGMWIPDNQ-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@H]3[C@H](O)[C@H](O)CN23)cc1 87722495 QXPSLCODOUKVQZ-BRIYLRKRSA-N 333.472 1.846 0 1 EDAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCCOc1ccccc1 96933537 GZNVXCFAROOETQ-MRXNPFEDSA-N 331.416 1.862 0 1 EDAF C=CS(=O)(=O)NCCC(=O)Nc1ccc(OC(F)(F)F)cc1 618017556 NLLKZLKVHYCHIO-UHFFFAOYSA-N 338.307 1.977 0 1 EDAF CCCS(=O)(=O)N1C[C@H]2OCCN(Cc3ccoc3)C[C@@H]2C1 299842345 MPMCOESPUPZOFZ-HUUCEWRRSA-N 328.434 1.152 0 1 EDAF COC(=O)[C@H](C)[C@@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963235821 VPMPMUWLJKLWLD-XIWSCHCOSA-N 328.368 1.858 0 1 EDAF N[C@H]1CCN(c2cc3c(c(O)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13649724 YQWACPXTKVZQRM-QMMMGPOBSA-N 347.346 1.417 0 1 EDAF Cn1c(N2CCN[C@@H](c3ccccc3)C2)nc(-c2ccncc2)cc1=O 14021656 GCCAAKIHUDQDNY-GOSISDBHSA-N 347.422 1.993 0 1 EDAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)CO)C[C@@H]1N2C 14590280 BQBJPUJMIOEUKT-XRJVJNJHSA-N 337.416 1.581 0 1 EDAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@]2(CO)C=C[C@@H]3O2)cc1 169690187 ZBGUMDYNSUSBNP-YVEFUNNKSA-N 329.308 1.643 0 1 EDAF Cn1c(SCC(=O)NCCN2CCCCC2)nc2cccnc21 203475362 DCVFGHDSGSDXFT-UHFFFAOYSA-N 333.461 1.663 0 3 EDAF c1ccc2c(c1)ncn2CCn1cnc2c(N3CCOCC3)ncnc21 1857642903 FEGOWBDSRCQUSS-UHFFFAOYSA-N 349.398 1.713 0 1 EDAF C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc21 1857642976 XLAJOFMNIRMJBW-SMDDNHRTSA-N 327.388 1.456 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](O)[C@H]1O 2356463872 PPHNJPZWSBVJOU-WTFGDDLMSA-N 348.321 1.584 0 1 EDAF CCOC(=O)CCC(=O)OCC(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 101632075 VODHMAGXODGYJX-DGAVXFQQSA-N 325.405 1.814 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2Cl)[C@@H]1O 2356405616 YYIAMLUHYQTAQO-XAJHFOFHSA-N 349.818 1.660 0 1 EDAF COCCCNC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccccc1 20060396 PRPGQVIVTGQMPB-UONOGXRCSA-N 347.444 1.498 0 1 EDAF COC(=O)C(I)=CI 2356564721 ZEHGUJPMLWYJLE-UHFFFAOYSA-N 337.882 1.871 0 1 EDAF O=C(Cc1ccc(Br)cc1)NS(=O)(=O)C(F)(F)F 29324097 DOOZMEQSZXUFDG-UHFFFAOYSA-N 346.124 1.957 0 1 EDAF CC[C@@H](C)COC[C@H]1O[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356687280 KHTWYPSHAHLWPY-KFTDAMQQSA-N 348.436 1.100 0 1 EDAF COc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 195406575 NVKORPSENAFLOL-KFZJALRRSA-N 340.379 1.119 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@@H](OC)[C@H](O)C=C1CCN3CC2 85731065 YUWBVDCNLWYPIU-LZQZEXGQSA-N 331.412 1.867 0 1 EDAF Nc1ccc2sc(NC(=S)NC(=O)N3CCOCC3)nc2c1 49115721 QGRHSRAZXKWHTR-UHFFFAOYSA-N 337.430 1.617 0 1 EDAF NC1=N[C@@]2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1 149295855 URKSNHXMPKDXME-SFHVURJKSA-N 328.368 1.440 0 1 EDAF CCn1cc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)cn1 618015157 VBYLRBOXCQXDDG-FFSVYQOJSA-N 342.403 1.050 0 1 EDAF C/C=C1/CN2CC[C@]3(O)c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@@H]43 299822508 IRQPOCSSDBXPGE-CYQMXNMFSA-N 340.423 1.659 0 1 EDAF CC(=O)Nc1cccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587242721 QCCYWHQLPIKQAN-UHFFFAOYSA-N 344.396 1.760 0 1 EDAF O=S(=O)(Cc1nc2ccc(-n3cnnn3)cc2[nH]1)C1CCCC1 586925423 ZLQYYEXTTGANRL-UHFFFAOYSA-N 332.389 1.396 0 1 EDAF N=c1[nH]cc2nc(CSc3nc(-c4cccnc4)no3)nc-2[nH]1 586967250 RYKFBPWXFUMSOR-UHFFFAOYSA-N 326.345 1.454 0 1 EDAF O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1 12504499 NHPBWKYFMTXWAA-UHFFFAOYSA-N 348.366 1.127 0 1 EDAF in-vivo COCCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc(C)c(C)cc43)[C@@H]2N1C 13660749 FZMRBPGUUJMYRG-RRQGHBQHSA-N 342.443 1.791 0 3 EDAF CNC(=O)/C=C/C1=CN2C(=O)c3ccc(C)c(O)c3N[C@H](OC)[C@H]2C1 1573563 DBZISAXLVWRHPS-FKQLVMLNSA-N 343.383 1.499 0 1 EDAF COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1 1857540971 CVGYDQPINMCHLG-CQSZACIVSA-N 325.372 1.381 0 1 EDAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(N)=O)ccc2O1 2492058 KXANSGDJTYEDAM-OAHLLOKOSA-N 345.443 1.990 0 1 EDAF O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)[C@H]2O)N1CCOCC1 4961039 YXMBQPICVDQPEL-KRWDZBQOSA-N 342.351 1.399 0 3 EDAF O=C1CC[C@H](N2C(=O)c3cccc([C@H]4CC=CO4)c3C2=O)C(=O)N1 28862618 GLEOACZQYDLSEO-NWDGAFQWSA-N 326.308 1.063 0 1 EDAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1cnccn1 117585810 JHGSXBIGIFMZNG-UHFFFAOYSA-N 327.388 1.988 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100054084 JLVNEHKORQFVQJ-ZESOOZHZSA-N 343.423 1.317 0 1 EDAF world COc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3ccccc3OC[C@H]1O2 2356494648 LHODSVNVYKDYSJ-KDOFPFPSSA-N 328.320 1.933 0 1 EDAF O=C1N(Cc2ccc(F)cc2)C[C@@H]2CN(C3CCOCC3)CCN12 2356532682 UDQKLFNSOHJWTJ-KRWDZBQOSA-N 333.407 1.927 0 1 EDAF Cc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ccccn1)=C2O 28022653 GVFJJQMEGYKTRP-UHFFFAOYSA-N 345.380 1.889 0 1 EDAF CCc1nc(N[C@@H]2CCCN(C(=O)C3CC3)C2)c2cnn(C)c2n1 72162114 AHNZHXPGUQPUIQ-GFCCVEGCSA-N 328.420 1.739 0 1 EDAF CCCCNS(=O)(=O)c1ccc2[nH]/c(=N/C(=O)OC)[nH]c2c1 84632085 SSORXZZFOVOUJX-UHFFFAOYSA-N 326.378 1.242 0 1 EDAF CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C(F)(F)F)[n+]2[O-] 96911060 RDQSCLKGYKFXDD-UHFFFAOYSA-N 344.245 1.505 0 1 EDAF COC(=O)Cc1ccccc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587783712 ZJTJLRPLFNMPKT-UHFFFAOYSA-N 345.380 1.593 0 1 EDAF Cc1ccccc1N1C(=O)CN(C(=O)c2cc3ncccn3n2)C[C@@H]1C 12155616 LZPBAGIXGXXGHP-AWEZNQCLSA-N 349.394 1.915 0 1 EDAF N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCC[C@H](O)C1 13561264 QRDHLNWJKJQYTK-GJZGRUSLSA-N 325.840 1.130 0 1 EDAF CC1(C)Cc2nn(CCO)c(=O)c3cccc4c3c2c(n4CCO)C1 150210151 OZDPEWPAHUWNKA-UHFFFAOYSA-N 341.411 1.461 0 1 EDAF Cc1nc([C@H]2CCCO2)c2c(N3CCc4cnn(C)c4C3)ncnn12 169711815 VHJUKVHEYVODQD-CQSZACIVSA-N 339.403 1.580 0 1 EDAF O=C(O)C=CC=C1[C@@H](O)C[C@H](O)C12Oc1cccc3cccc(c13)O2 2356323996 GYUMSFUODMAKEE-BBRMVZONSA-N 340.331 2.000 0 1 EDAF CS(=O)(=O)/C=C/[C@H](CC(=O)O)NC(=O)OCc1ccccc1 64532016 BLYMHFKGEGHOMH-ABZNLYFFSA-N 327.358 1.314 0 1 EDAF CO[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C 27846598 XAIUBHOSVURVPW-NEPJUHHUSA-N 346.424 1.879 0 1 EDAF CCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 27308158 MVKQCHZYJORQRZ-RRFJBIMHSA-N 336.388 1.753 0 1 EDAF COC(=O)CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C 40403561 UMKDUPJBJPXYQF-HNNXBMFYSA-N 327.384 1.646 0 1 EDAF CC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O 95574858 AINZSMIJPNBGRE-DBLORFJXSA-N 330.384 1.632 0 1 EDAF O=c1[nH]c(-c2cccc(S(=O)(=O)N[C@@H]3CCOC3)c2)cs1 299865101 NEGOGIBZFLFGTG-SNVBAGLBSA-N 326.399 1.171 0 1 EDAF O=C([C@H]1CC[C@H]2[C@@H](CCN2Cc2nccs2)O1)N1CCOCC1 299842611 VHOVLRWDKIPVER-BFHYXJOUSA-N 337.445 1.124 0 1 EDAF NCCOCCOCCc1nc2ccc(OC(F)(F)F)cc2[nH]1 587245806 FMCABMFFZPKZQG-UHFFFAOYSA-N 333.310 1.996 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(C(N)=O)cnn3c1)O2 587394178 DBXCZWBATOTMLL-AWEZNQCLSA-N 337.339 1.425 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(=O)n(C)c(O)n1 587872263 JCWDGRSMUCGEIC-UHFFFAOYSA-N 330.319 1.876 0 1 EDAF COC(=O)C[C@]1(c2cnccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435725 IUIZYWQWJGDPCK-XIKOKIGWSA-N 340.335 1.691 0 1 EDAF NC(=O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655328 BYCHWVUGDVPXGV-UHFFFAOYSA-N 329.262 1.467 0 1 EDAF CNS(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587562476 BMABGFJYENDZCB-UHFFFAOYSA-N 332.341 1.011 0 1 EDAF COc1ccc(C(=O)O)cc1CCCn1cnc2c1NC=NC[C@@H]2O 13807558 WQJROGPLMNIBAW-ZDUSSCGKSA-N 344.371 1.710 0 1 EDAF O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1 167785580 QSZFXNZPZGERLX-FPCVCCKLSA-N 332.425 1.767 0 1 EDAF CNC(=O)/C=C/C1=CN2C(=O)c3ccc(C)c(O)c3N[C@@H](OC)[C@H]2C1 5392804 DBZISAXLVWRHPS-FDOGZAMYSA-N 343.383 1.499 0 1 EDAF CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@]2(O)C[C@H](O)C2)cn1 1857585136 CBICYFNLSSKSLT-QQVUYCAZSA-N 344.371 1.671 0 1 EDAF CN1C=c2c3c(ccc2=C2C=Cc4cc5c(cc4[C@H]21)OCO5)OCO3 2356330345 IXWFLTGIVKLPDY-IBGZPJMESA-N 333.343 1.746 0 1 EDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2c(Cl)cccc2Cl)C1 26154500 XYCDYOGCZKBXGO-ZWNOBZJWSA-N 333.171 1.434 0 1 EDAF Cn1c(CO[C@H]2CN(S(C)(=O)=O)C[C@@H]2F)nc2ccccc21 2356299121 XTVHIKCVKPWHGJ-GWCFXTLKSA-N 327.381 1.072 0 1 EDAF CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4 1616171 BIGUPJIJZYZJMV-BVPBIZIASA-N 329.352 1.319 0 1 EDAF biogenic CCc1nc(CN2CCCN(C[C@@H](O)c3ccccc3)CC2)no1 229456786 WNTQMNMVNRMOHV-MRXNPFEDSA-N 330.432 1.873 0 1 EDAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN)cs1 82069119 RUJYDQWRSWVSQE-CYBMUJFWSA-N 347.440 1.549 0 1 EDAF N[C@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1 149841739 YIZMEKCNDXYXAN-BETUJISGSA-N 343.349 1.821 0 1 EDAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C(N)=O)n(C)c1)[C@@H](C2)C3=O 587432832 ZHDXXDNJCISADD-SGTLLEGYSA-N 326.352 1.795 0 1 EDAF NS(=O)(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)nc1 587655161 UQMXIZCUTHYVCP-UHFFFAOYSA-N 336.760 1.082 0 1 EDAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(O)ncnc3[nH]2)c1 586930698 PHYURWAOQJWMBB-UHFFFAOYSA-N 347.400 1.756 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3cnc(Cl)[nH]c-3n2)cc1 586929049 ADAVGUCMHIKIAN-UHFFFAOYSA-N 337.792 1.391 0 1 EDAF COC(=O)c1ccnc2[nH]c(CCNC(=O)Cc3ccccc3)nc12 587228413 LERIIKIUWUFCHO-UHFFFAOYSA-N 338.367 1.646 0 1 EDAF COC(=O)CC[C@H](N)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587260123 QTVAWDFHWNVLSY-ZDUSSCGKSA-N 332.404 1.348 0 1 EDAF C/C1=C\C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 6030533 VDHBZYVHRJQOLV-JHKFPADBSA-N 335.400 1.193 0 1 EDAF COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O 1772630590 GISRWBROCYNDME-REAQECSSSA-N 347.346 1.194 0 1 EDAF NC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1 169703444 JTNSTOMSFFQQFP-SDBXPKJASA-N 336.421 1.465 0 1 EDAF Cc1cc2ncn(CC(P(=O)(O)O)P(=O)(O)O)c2cc1C 1857585670 LHHSPWONSLWNQK-UHFFFAOYSA-N 334.205 1.335 0 1 EDAF C[C@H](O)C[C@H]1C[C@H]2N3COC[C@H]1[C@H]3C[C@@]21C(=O)Nc2ccccc21 2356336700 PYNJMVMYCWTBLH-RFGISZLVSA-N 328.412 1.714 0 1 EDAF CCCS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1 103272250 JFKICRWUTXILFU-ZDUSSCGKSA-N 337.445 1.966 0 1 EDAF CCOC(=O)NC[C@H](c1nnn[nH]1)c1c[nH]c2ccc(OC)cc12 27765332 NAIAFQZGTZQKEY-LBPRGKRZSA-N 330.348 1.568 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3ccnc3C)[C@H]2O)cc1 2356657744 RTHFINJBVKRKRL-DZVNLGKHSA-N 345.399 1.016 0 1 EDAF CC(=O)[C@@]12CC[C@H]3[C@@H](CO[C@@]34c3c(O)ccc(O)c3C(=O)[C@H]14)[C@@H]2O 2356806559 AGUVWXMXJZLVKP-VWVGAJLZSA-N 330.336 1.112 0 1 EDAF N=C(N)c1ccc(NCCOCCNc2ccc(C(=N)N)cc2)cc1 35050055 NLXVACAPRRYAAY-UHFFFAOYSA-N 340.431 1.795 0 1 EDAF CCCNC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)CC)C2 95794144 RPQIZYXBPKXSPF-RDJZCZTQSA-N 345.443 1.557 0 1 EDAF CC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N(C)C[C@H]1C 95661763 HHVFJAJTLMNRMJ-WBMJQRKESA-N 333.432 1.700 0 1 EDAF COc1ccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc2c1 95921336 ZJUCWZAIRHXMFM-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro O=C(c1cnccn1)N1CCO[C@H]2[C@H](OCc3cccnc3)CC[C@H]21 299841712 CKLUJGQSTXGFRW-BRWVUGGUSA-N 340.383 1.460 0 1 EDAF Cc1nc2[nH]c([C@@H]3CSCC(=O)N3)nc2cc1Br 587044154 QGQWQZNXOHIMHU-QMMMGPOBSA-N 327.207 1.933 0 1 EDAF CCOC(=O)[C@@]1(CC(=O)c2ccccn2)NCCc2ccc(O)cc21 963340034 FEFZHNOENIRRBR-IBGZPJMESA-N 340.379 1.964 0 1 EDAF CCN(CCN1C=CN(C)C1=CN=O)S(=O)(=O)C(F)(F)F 1857561613 BOFQWAXFUROZTO-UHFFFAOYSA-N 328.316 1.442 0 1 EDAF CCOc1cc(Br)cc(C=C2NC(=S)NC2=O)c1O 1857621459 ISLNTQBSCUBNCH-UHFFFAOYSA-N 343.202 1.899 0 1 EDAF C=c1[nH][nH]c(=O)/c1=C\c1cn(-c2ccccc2)nc1-c1ccccc1 3181677 UWTDPFZTXMJLHZ-PDGQHHTCSA-N 328.375 1.795 0 1 EDAF O=C(CCCNC(=S)N1CCCC1=O)NCCc1ccccc1 218515522 YNJMCKQPRMMZKF-UHFFFAOYSA-N 333.457 1.622 0 1 EDAF COC1CCC2(CC1)Cc1cc(F)ccc1[C@@]21N=C(N)N(C)C1=O 201249406 ZLQZLAZHCCXZEO-SYGMWZTRSA-N 331.391 1.939 0 1 EDAF COc1ncnc(Cn2cc(C(=O)NCCF)c3ncccc32)c1C 103248021 GOTKNCGHRKDWAI-UHFFFAOYSA-N 343.362 1.891 0 1 EDAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccncc1)C1=C(O)CCCC1=N2 100703178 BNFKDIXEGOPWAM-CYBMUJFWSA-N 338.367 1.693 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@H](O)[C@H]2O)CCC4=O 2356628627 ZINBFGBAIFRYSH-UHOSZYNNSA-N 338.315 1.177 0 1 EDAF CO[C@@H]1C=C(C)C[C@H](OC(C)=O)[C@@]23O[C@H](O)[C@@H]([C@H]1O)[C@H]2CC3(C)C 2356744259 PCHMZVVQOYLBCH-VITVNWPHSA-N 340.416 1.394 0 1 EDAF Cn1nnnc1Sc1ncnc2scc(-c3cnc(N)nc3)c12 36380197 PWOMEIYJUFGQQR-UHFFFAOYSA-N 343.401 1.405 0 3 EDAF CN1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@]12C(=O)Nc1ccccc12 195448768 YAOMJZFSCVHCJE-RISOHXOYSA-N 347.374 1.585 0 1 EDAF CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)C1CC1 95668651 AOGPIYIXWOPGNZ-BRWVUGGUSA-N 345.443 1.461 0 1 EDAF CC(=O)O[C@@H]1[C@@H](O)[C@](C)(O)CC[C@]1(O)[C@](C)(O)CCC=C(C)C 95914242 KNFIGEXUOBWKSE-WRQOLXDDSA-N 330.421 1.052 0 1 EDAF biogenic,in-vitro C[C@H]1C[C@H]([C@@H]2CC[C@]34O[C@H](CC[C@]35C[C@@H](C)C(=O)O5)CN24)OC1=O 238769237 GRCVOPKGGZCLPF-GVQGKUIYSA-N 335.400 1.613 0 1 EDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C(N)=O 254133077 KNJVSCVZXDFUKO-AAVRWANBSA-N 332.356 1.317 0 1 EDAF NNc1nnc(-n2ncc3ccc(Cl)cc3c2=O)c2ccccc12 587653569 YQFZQMAVZKIBJV-UHFFFAOYSA-N 338.758 2.268 0 1 EDAF CC(=O)c1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1 586928538 FCDILWBYUMYBJR-UHFFFAOYSA-N 344.396 1.981 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cnnc(O)c3[nH]2)cc1 586941335 SCFMSULJZFTCPJ-SREVYHEPSA-N 345.384 1.457 0 1 EDAF COc1cc2c3c(c1)O[C@H](CNC(=O)C1CCOCC1)[C@@H](C2)C3=O 587431864 IFFFCADSFBYLCI-UKRRQHHQSA-N 331.368 1.354 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586918333 WQWRNWYJHSCJAR-CQSZACIVSA-N 339.417 1.273 0 1 EDAF COc1cc2c(OC[C@H]3NC(=O)[C@@H](C)[C@H]3C)nccc2cc1C(N)=O 1772655183 LJNLHXYPMKVXJQ-ISTVAULSSA-N 343.383 1.492 0 1 EDAF CCCC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 13633215 QCOXYZFUHMUEIC-RORMEEMCSA-N 330.377 1.726 0 1 EDAF CC[C@H](C(=O)OC)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O 252868 PXWGRUCGBONTHF-GFCCVEGCSA-N 343.343 1.110 0 3 EDAF CCC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)O)ccc21 2928395 FQJQGBLSFSVYGK-UHFFFAOYSA-N 325.386 1.624 0 1 EDAF COC(=O)C[C@@]1(O)c2nc(C)cc3cc(O)cc(c23)O[C@]1(C)OC 2356457923 FEYMLRHRUOYXEI-DLBZAZTESA-N 333.340 1.755 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccc(F)cc2)n1 2356286778 ABPVDWJKBWGBII-MANSERQUSA-N 345.418 1.614 0 1 EDAF N[C@H](CCC1=CN2[C@H](C(=O)O)CCC[C@@H]2[C@H]2CCCN=C12)C(=O)O 2356564483 QLEZIMRJCGVZAZ-SYQHCUMBSA-N 335.404 1.235 0 1 EDAF CC(=O)[C@@]12C(=O)N[C@@H](C1=O)C1=CNc3cccc4c3[C@@H]1[C@@H](C4)C2(C)C 2356634904 NXZRXKFLZZAYRA-MFHIXDMVSA-N 336.391 1.935 0 1 EDAF O=C1CCC[C@@H](CNC(=O)c2cc(O)ccc2OCC(F)(F)F)N1 38929224 OIOMUGZSHNAEMH-VIFPVBQESA-N 346.305 1.732 0 1 EDAF world CCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 195472117 RPEILDMSBKWTGO-YIOZNXECSA-N 327.380 1.574 0 1 EDAF CCOc1cnc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cn1 142207591 ZWWJKCSJNQYVNT-GFCCVEGCSA-N 339.403 1.862 0 1 EDAF N[C@@H](CCC1=CN2C=CCC[C@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 238745022 OJUMAFDYWJDVPA-RFGFWPKPSA-N 333.388 1.358 0 1 EDAF CCN1[C@H](C(=O)NCc2ccc(F)c(F)c2F)CCS1(=O)=O 95565886 MAUSVYPGVNFWIX-JTQLQIEISA-N 336.335 1.144 0 1 EDAF CC1(C)COC(c2cnc(Oc3ccc4c(c3)B(O)OC4)cn2)=N1 473133401 ZPJDBFBQWGXHOM-UHFFFAOYSA-N 325.133 1.042 0 1 EDAF COc1cc2c3c(c1)O[C@@]1(C[C@H](C(=O)O)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587449151 HWXSRWHDFNCEIO-VZVWNTEVSA-N 332.308 1.377 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 586929797 JTVGCRJRWCKZRI-UHFFFAOYSA-N 342.283 1.527 0 1 EDAF COc1ccc(-c2[nH]ncc2CN(C)C[C@H]2COCCO2)c(OC)c1 12302296 XFBCTYYOOGPKRX-HNNXBMFYSA-N 347.415 1.941 0 3 EDAF O=C(O)CNC(=O)[C@@H]1CSc2ncc3c4ccccc4nc-3n21 13480431 ZPXJZOIRMZYIAP-NSHDSACASA-N 328.353 1.384 0 1 EDAF endogenous,in-man COC(=O)/C(=C(\C)NC(C)=O)c1c(C(=O)OC)[nH]c2ccccc12 17254036 XHZASZUQTZXRRX-UKTHLTGXSA-N 330.340 1.995 0 1 EDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@H](O)CC(=O)O)CC[C@@H]1O 2356316967 GITKLRWRJMRRKJ-BIVLZKPYSA-N 345.480 1.805 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101240382 VMRNCMCYDMPKHE-OBNKQFAMSA-N 341.407 1.093 0 1 EDAF C[C@@H](C[C@@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)[C@H](O)[C@@H](C)C(=O)O 2356648245 UHZAKFDEIOBYGZ-QJOIDAIFSA-N 337.416 1.946 0 1 EDAF COC1=C[C@@H]([C@@H]2COc3cc(O)cc(O)c3C2=O)[C@@H](OC)C=C1OC 2356713726 QITZQCOZYBEUFS-GVXVVHGQSA-N 348.351 1.995 0 1 EDAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 2356857865 SNIMDTMSFUKCLS-DDHJBXDOSA-N 332.278 1.354 0 1 EDAF NS(=O)(=O)NCCCCCC(=O)Nc1ccc2ncccc2c1 40379566 CGIYOYXFUHZSMD-UHFFFAOYSA-N 336.417 1.527 0 1 EDAF in-vivo CCc1nc(C(=O)N[C@@H](C)C(=O)NCc2ccccc2N)cs1 82070521 LPNRJXCWMLLDGE-JTQLQIEISA-N 332.429 1.722 0 1 EDAF C[C@H]1CNC(=O)c2c(C(=O)N3CCN(c4ccccc4)CC3)ncn21 95600975 IUFPNJUERYMAHW-ZDUSSCGKSA-N 339.399 1.150 0 3 EDAF C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCC1 95584055 RSRZWOGIABCIFQ-SNVBAGLBSA-N 327.388 1.576 0 1 EDAF Cc1cccnc1C(=O)N1CCCC[C@@H]1c1[nH]ncc1S(C)(=O)=O 299850824 MYRRDIKKHVTGSX-GFCCVEGCSA-N 348.428 1.884 0 1 EDAF CN1C(=O)/C(=C\c2ccc(=O)n(Cc3ccccc3)c2)NC1=S 474609270 ORESZEYKAHLKRD-NTEUORMPSA-N 325.393 1.584 0 1 EDAF in-vitro Cc1nc(N2CCC(C(=O)N[C@@H](C)CO)CC2)nc2ccccc12 12157890 KBAQGEGNWRBYRN-LBPRGKRZSA-N 328.416 1.652 0 1 EDAF COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2cccnc2)n1 1857607202 KENACBLQFXSZGK-UHFFFAOYSA-N 332.341 1.455 0 1 EDAF O[C@H]1[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 15206047 PHAPESVEHHOBEI-JXEZDRHFSA-N 340.416 1.611 0 1 EDAF COc1cc(CN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc(OC)c1 101592095 QUMVESOWCHBEEV-PPDJMJLNSA-N 325.408 1.964 0 1 EDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccnc2)c1 114079942 UQJLGQSSCJBZFY-UHFFFAOYSA-N 336.399 1.850 0 1 EDAF CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCOC(C)C 20531730 IWWPWUABUICOJT-UHFFFAOYSA-N 338.448 1.646 0 1 EDAF Fc1cnc(N2CC[C@@H](N3CCOCC3)[C@@H]2Cc2ccncc2)nc1 107218412 VBADEPDJHNHCKQ-SJORKVTESA-N 343.406 1.533 0 1 EDAF NC[C@H]1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1 29125336 MMWVUKRVNHSCOU-AWEZNQCLSA-N 335.367 1.359 0 1 EDAF N[C@H]1CCN(c2nc3c(cc2F)c(=O)ccn3-c2nccs2)C1 26970188 PAOJBDMMJBOLKX-VIFPVBQESA-N 331.376 1.519 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)n2c1nc1ccccc1c2=O 13358864 UAOSLESQKDQZRL-UONOGXRCSA-N 342.399 1.420 0 1 EDAF biogenic O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccc(C(F)(F)F)cc1 40503727 YGVSPXRJBXNPTF-LBPRGKRZSA-N 329.274 1.639 0 1 EDAF Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1 221827191 ZMPWABKGLZAGLE-UHFFFAOYSA-N 326.404 1.839 0 1 EDAF CC(=O)Nc1nc2c(F)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1 84708167 BIQWUIBIUWNNAO-UHFFFAOYSA-N 349.347 1.292 0 1 EDAF CC(C)CN(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)C(=O)CN(C)C 95895692 YLCFXOKZLCXWJQ-JENIJYKNSA-N 333.476 1.149 0 1 EDAF CC(C)CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@H]2CCCO[C@@H]12 299843194 OCRLZLDDISHZHP-KCQAQPDRSA-N 343.449 1.013 0 1 EDAF Cc1c(Br)cc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1C 586885792 DGSWMAFIVKHBKP-ZJUUUORDSA-N 329.150 1.421 0 1 EDAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-n1[nH]nnc1=N 587623221 OTRLKUVAGXNICI-UHFFFAOYSA-N 333.153 1.503 0 1 EDAF O=C1C[C@@]2(C=C(CO)O[C@@H](CO)C2=O)Oc2c1ccc1c2CCCC1 587536191 RPTFSFRBEXPBET-QFBILLFUSA-N 344.363 1.106 0 1 EDAF Cc1cnccc1CN(C)C(=O)C[C@H]1C(=O)NCCN1CCC(C)C 12434455 XUPBRAOEHSSSMH-KRWDZBQOSA-N 346.475 1.585 0 1 EDAF CCOC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F 19898622 GDGRQDVRZXBEGA-NRUUGDAUSA-N 332.278 1.471 0 1 EDAF NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 169271355 WRBFVDOQDFYXNC-ZDUSSCGKSA-N 326.335 1.704 0 1 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc1OC 169291909 MGYAQEPRQTVZOM-YAXOPTRJSA-N 325.408 1.964 0 1 EDAF CCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169304906 GBRAYANSGPYTCE-ZXTQRBJTSA-N 348.374 1.413 0 1 EDAF COc1ccccc1OC(=O)c1ccc2c(c1)S(=O)(=O)NCN2C 169328575 CDZVEEQEGYZAFQ-UHFFFAOYSA-N 348.380 1.600 0 1 EDAF C[C@H](CN(C)Cn1c(=O)oc2cc(Cl)ccc21)N1CCOCC1 169341736 RNQLDJXPPALDLA-GFCCVEGCSA-N 339.823 1.858 0 1 EDAF COc1ccc([C@@H](C)N(C)c2ncc3c(=N)[nH]c(=N)nc-3[nH]2)cc1 1857563828 DJCDPWCLIIINNC-SECBINFHSA-N 325.376 1.403 0 1 EDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2NC(C)=O 101248667 ZNYKVSKTBZNVOA-FPCVCCKLSA-N 346.383 1.289 0 1 EDAF CC1CN(C(=O)c2nnc3c(-c4ncccn4)c(F)ccc3c2N)C1 66262164 QWDVRAKXKYZDBX-UHFFFAOYSA-N 338.346 1.900 0 1 EDAF COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCCN1 28261183 JWLWCWUTIRTMCX-VIFPVBQESA-N 343.221 1.948 0 1 EDAF N=C(N)c1ccc(C2=Cc3cc(C(=N)N)ccc3S2(=O)=O)cc1 27877758 REHJEBAFAVFSRP-UHFFFAOYSA-N 326.381 1.540 0 1 EDAF COc1ccc2c(c1)N[C@@H]1[C@@H]3[C@@H](O)OC=C4CN5CC[C@@]21[C@H]5C[C@H]43 2356666505 ARKBYYUZXATQAF-LREMKWBOSA-N 326.396 1.684 0 1 EDAF CC=C1CN2CC[C@H]1[C@](CO)(C(=O)CO)c1[nH]c3ccccc3c1C2 2356747843 BMTXNADOMYJNGT-OXQOHEQNSA-N 340.423 1.741 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3cccc(O)c3OC[C@@H]1O2 13378587 ZVSXALWTWGTZSP-SCLBCKFNSA-N 344.319 1.639 0 1 EDAF biogenic O=C1N(CCO)CCC[C@@]12CCN(Cc1noc(C3CCCC3)n1)C2 91780306 BWEVVMCFGSXFJM-SFHVURJKSA-N 348.447 1.534 0 1 EDAF COCCn1nnnc1[C@H](c1cccs1)N1CCN2CCC[C@H]2C1 253986307 CDUBKIAYPIJQPX-ZFWWWQNUSA-N 348.476 1.250 0 3 EDAF CCCN1C(=O)C(=O)N[C@@H]2C[C@H](c3noc(-c4ccco4)n3)CC[C@@H]21 618016501 KTPLTMFRMCXUDL-UTUOFQBUSA-N 344.371 1.703 0 1 EDAF Cc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1F 586939645 QLNYYADZFDTSHX-SECBINFHSA-N 337.380 1.783 0 1 EDAF COC(=O)c1ccnc2nc(-c3cccnc3SCC(=O)O)[nH]c12 586967517 AGQQJDDXFXGDRW-UHFFFAOYSA-N 344.352 1.983 0 1 EDAF CCn1cc([C@]2(C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587429752 APIMXQQJQLHMNS-PXAZEXFGSA-N 328.324 1.639 0 1 EDAF COc1ccc(N[C@H]2CCCN(C(=O)CN3CCOC3=O)C2)cc1 12307776 QDKPNKIJZXQWPA-AWEZNQCLSA-N 333.388 1.550 0 3 EDAF CON(C)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 13740290 UMEHQMDLQMRWSG-XUWVNRHRSA-N 332.400 1.715 0 1 EDAF O[C@]12COc3c(ccc4c3OCO4)[C@@H]1Oc1cc3c(cc12)OCO3 14648518 OOCFJEXFOZXGCV-IRXDYDNUSA-N 328.276 1.858 0 1 EDAF biogenic O=C(Nc1nc(N2CCOCC2)c2nc[nH]c2n1)C1CCCCC1 1857600612 VURUPDDMYKKWRF-UHFFFAOYSA-N 330.392 1.708 0 1 EDAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2F)noc1-c1ccoc1 775450 HHHPJFDFJGTGQT-NSHDSACASA-N 346.314 1.824 0 1 EDAF O=S(=O)(N[C@@H]1[C@H](c2ccccc2)C[C@H](O)[C@H]1O)c1ccccc1 2356285994 FYCUNSCYNVTDPR-MWDXBVQZSA-N 333.409 1.243 0 1 EDAF COc1ccc2c(c1)O[C@@H](CNCCCNC1=NCCCN1)CC2 26640176 FDXFXYUTSAPJPL-MRXNPFEDSA-N 332.448 1.307 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3ccccc3OC[C@@H]1O2 2356494649 LHODSVNVYKDYSJ-KSSFIOAISA-N 328.320 1.933 0 1 EDAF CC(=O)NC[C@@H]1CS[C@H]([C@@H]2COC(c3ccccc3O)=N2)N1C 2356564761 BPJOIYDCSWLARY-PVXIVEMSSA-N 335.429 1.047 0 1 EDAF CO[C@H](C=C[C@]1(C)OC(=O)C[C@@H]1O)C(C)=CCC[C@@](C)(O)[C@H](C)O 2356701165 WTGFMJOVYSRJDF-FZMWSMFESA-N 342.432 1.482 0 1 EDAF O=C(N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086244 KTRJIPDRSCXEPZ-LLVKDONJSA-N 343.339 1.469 0 1 EDAF Cn1c(Cc2nc3ccc(F)cc3[nH]2)nc(N2CCOCC2)cc1=O 84670356 NMLASYCUCSTTHB-UHFFFAOYSA-N 343.362 1.223 0 1 EDAF CC[C@@H]1Cn2c(c(NCc3ccccc3)c(=O)n(CCOC)c2=O)N1 82207335 NXAMDPWKFSHDJP-CQSZACIVSA-N 344.415 1.473 0 1 EDAF Cc1occc1C(=O)N1C[C@@H](C(=O)N2CCCCO2)C[C@H]2OCC[C@H]21 96094466 JQFVHRFYKBLFCD-NUEKZKHPSA-N 348.399 1.762 0 1 EDAF CNC(=O)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1 95580663 DMHHMBUNXSRJQA-UHFFFAOYSA-N 327.388 1.285 0 1 EDAF Nc1c(O)cccc1-c1[nH]c2c(C(=O)O)cccc2c1[C@H](N)C(=O)O 587637468 DDOGPTRMVLELDG-ZDUSSCGKSA-N 341.323 1.905 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc(Br)cc(F)c2[nH]1 587258614 ADEOTNICDYPCJF-QMMMGPOBSA-N 344.188 1.913 0 1 EDAF CCCn1c(=O)c2c(nnn2[C@@H]2CCCC[C@H]2O)n(CCC)c1=O 12405690 BGADFHJEBWKORI-VXGBXAGGSA-N 335.408 1.051 0 1 EDAF O[C@H]1[C@H](O)CO[C@@H](c2ncc(-c3ccc4ccccc4c3)[nH]2)[C@@H]1O 207209250 FJNFVVURBWCPRE-YYIAUSFCSA-N 326.352 1.384 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@@H]25)CC3=CCO 1857623010 PNYOGGAOQVIZDM-MTOHEIAKSA-N 334.419 1.996 0 1 EDAF CN(C(=O)c1nc2cc(-c3cnn(C)c3)ccc2[nH]1)[C@@H]1CCN(C#N)C1 1857608735 ZKPZGHHLNHGFON-CQSZACIVSA-N 349.398 1.591 0 1 EDAF Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC1 213019 RVVJPZKKERGLSH-UHFFFAOYSA-N 327.384 1.049 0 3 EDAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)n1 224750 WZZSDWNFDJVCPR-CRJCFHLZSA-N 325.368 1.526 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@@]23COCC[C@]2(C)[C@@H]3c2ccccc21 102728651 TVHJIEFSEOKEJD-WTLGNFPFSA-N 346.379 1.983 0 1 EDAF C[C@@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@@H]12 100075898 RMEGAJCBGZGRNA-LZDSYCOUSA-N 326.356 1.364 0 1 EDAF C[C@H](COc1ccc(F)cc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27744534 KUQHBVATZGNFLI-DIFFPNOSSA-N 348.374 1.721 0 1 EDAF CO[C@@]12C[C@@H]3C(=O)[C@@](C)(C1)O[C@H](O2)[C@H]3COC(=O)c1ccccc1 101324611 BCPSDKWCITVQOP-LFYPYMNQSA-N 332.352 1.927 0 1 EDAF O=C(CN1CCCC1)Nc1ccccc1NC(=O)CN1CCCC1 66079079 VKWBPFCGCGCJSA-UHFFFAOYSA-N 330.432 1.755 0 1 EDAF CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CSCC1CCCCC1 27984805 QXGCHERXZDRDDL-YUTCNCBUSA-N 346.493 1.056 0 1 EDAF CSCC[C@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC1=O 29413499 MREGEILGJFCIEW-ZIAGYGMSSA-N 331.441 1.457 0 1 EDAF NC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1 114346462 IKONXWFEIGCAGN-CQSZACIVSA-N 325.347 1.980 0 1 EDAF COC(=O)CS[C@@H]1CC(=O)O[C@@H](C)CCCCC[C@H](O)C1=O 2356720663 GANFTQHQTNCEFG-SDDRHHMPSA-N 332.418 1.477 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)cc1 2356746693 LUQJVGCLUMUEOY-DKKFBQAASA-N 342.395 1.027 0 1 EDAF Cn1nc([C@H]2CCNC2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21 71995188 NJEDAVNAZMWVKV-NSHDSACASA-N 325.416 1.815 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2NC(C)=O 195297848 ZNYKVSKTBZNVOA-CAOSSQGBSA-N 346.383 1.289 0 1 EDAF NC(=O)[C@H]1CN(c2ccc([C@H]3CC[S@@](=O)CC3)c(F)c2)C(=O)O1 144833373 BHMSJQPFCDTTCI-BIIPMVSMSA-N 340.376 1.262 0 1 EDAF C/C=C\C=C/C(=O)O[C@H]1CC/C=C/[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 238782335 TXPRZPDVUZCNLB-SNGILKNXSA-N 338.400 1.814 0 1 EDAF c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1 95572797 BSDAIAUGUUFZOR-INIZCTEOSA-N 344.415 1.352 0 1 EDAF N=c1nc(-c2ccccn2)[nH]n1-c1ncnc2cc(Cl)c(N)cc12 653795251 LQRBKZGBFYFJGS-UHFFFAOYSA-N 338.762 1.921 0 1 EDAF CNC1=C[C@]2(NCCc3ccc(C(=O)N(C)C)cc32)C(Cl)=NN1C 962927295 PWRKOIVQNDZVKZ-QGZVFWFLSA-N 347.850 1.288 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@@H](N2C=CN(C)C=C2)N1 1772651138 UKNZIQWFSOJQCJ-OAHLLOKOSA-N 333.417 1.078 0 1 EDAF COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O 1772637400 SIANUOWPRWUGIU-NOZJJQNGSA-N 329.356 1.246 0 1 EDAF c1cc2n(c1)[C@H](N1CCOCC1)c1cccn1[C@H]2N1CCOCC1 5004970 YKAYCBULZGPRBV-HDICACEKSA-N 328.416 1.361 0 1 EDAF C[C@]12CC=C3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)[C@H]3O 2356336580 LRJJWHNBXAUSGE-WMWBITFASA-N 346.423 1.674 0 1 EDAF C[C@]12C[C@H](O)CC(CO)(CO)[C@H]1[C@H](O)C[C@@]13C[C@@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3 100150530 YPPPTXCDCPVIBS-AUNMYKINSA-N 336.472 1.552 0 1 EDAF CN1CCC[C@@H](ONC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1 52912451 FFSVFVPJUXIJLN-SNVBAGLBSA-N 329.759 1.560 0 1 EDAF CC[C@@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100131639 CJDRUOGAGYHKKD-ZVBWPDGHSA-N 326.440 1.555 0 1 EDAF in-vitro COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc3c(c2)CCO3)C1 61903083 FCJDSDXWZVNKDL-LJQANCHMSA-N 346.427 1.626 0 3 EDAF O=C(O)CN1CCCC[C@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O 26577685 XTSOOWSZQOXSCQ-LSDHHAIUSA-N 348.399 1.128 0 1 EDAF O=C(Nc1ccccc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1 61897909 PMDQANLKXXETDO-HBNTYKKESA-N 336.373 1.365 0 3 EDAF O=Cc1ccc([C@@H](O)[C@@H](O)CO)n1CCc1c[nH]c2ccccc12 2356535167 ZRBCSTRGKLTTKW-ZWKOTPCHSA-N 328.368 1.411 0 1 EDAF CC[C@H](C)C[C@@H](C)/C=C\[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O 36378755 ZWUVYUROFSVHRK-AKIQDCAQSA-N 326.389 1.255 0 1 EDAF CSCC(=O)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 5434112 IGQUZVDILVNZJE-CYBMUJFWSA-N 333.413 1.025 0 1 EDAF biogenic COC(=O)C1=CN(CCc2ccc(O)cc2)C(=O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C 15121268 QAUCSANHJLYHKL-ISGYEWALSA-N 345.395 1.467 0 1 EDAF biogenic CC(C)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](C)CN2 82212133 NATKYVSFZZXJQB-LBPRGKRZSA-N 329.404 1.508 0 1 EDAF O=C(c1ccccc1)N1C(=S)NN[C@]12Nc1ccccc1NC2=O 96932637 NZVWXTZMDMFHCO-INIZCTEOSA-N 339.380 1.240 0 1 EDAF CN1C(=O)[C@@]2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N 95601032 WLPRMBUVPLHGAI-IBGZPJMESA-N 349.394 1.738 0 1 EDAF CN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)c3cnccn3)CC[C@@H]21 96088945 LCAUUEJVLINEDA-VYDXJSESSA-N 329.448 1.107 0 1 EDAF O=C(O)c1cccc(CNCCCON=Cc2cc(O)nc(O)n2)c1 263620342 CZTGLADCGFOCLD-UHFFFAOYSA-N 346.343 1.116 0 1 EDAF in-vitro C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCCCCC1 618014415 YGMSRMCSOXGPRN-JJRVBVJISA-N 330.432 1.597 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(=O)O)cc2[nH]1 587203547 KZPHSRXVJYKCPJ-GFCCVEGCSA-N 332.360 1.340 0 1 EDAF Cc1ccc(C)c2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc12 586939462 PDVSQEPVUPEQQI-NSHDSACASA-N 333.417 1.953 0 1 EDAF O=C(O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)n2ncnc12 140500640 FHXAZIRZQXEKGQ-UHFFFAOYSA-N 346.730 1.570 0 1 EDAF O=C(O)C(=O)N(c1ccccc1CCO)c1ccccc1C(=O)O 13519760 ZJTFWBVAFXIMFG-UHFFFAOYSA-N 329.308 1.669 0 1 EDAF Cc1cc(C)c(C)c(OCCOCCN2CCN(CCO)CC2)c1 1857538544 REDWINHVWVGYLP-UHFFFAOYSA-N 336.476 1.617 0 1 EDAF CN(C)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C 423571 HKJCEQIIUAPXPU-UHFFFAOYSA-N 326.400 1.322 0 1 EDAF CC[C@@H](O)CCC(C1=C(O)[C@H](C)OC1=O)C1=C(O)[C@H](C)OC1=O 2356325920 SLALQKXUASJYII-XHNCKOQMSA-N 326.345 1.669 0 1 EDAF CN1CC[C@@H]2c3ccccc3N3[C@H](O)C[C@H](C4=CCOC4=O)C[C@@H]1[C@@H]23 2356337664 ZKIUNXNZAGMWLK-AQCJLOBTSA-N 340.423 1.875 0 1 EDAF O=C(c1csnn1)N1CCC2(CC1)CN(Cc1ccncc1)C2 3956266 RZOZLRUTNFSPGL-UHFFFAOYSA-N 329.429 1.671 0 1 EDAF O=C(C1CCOCC1)N1CCN2C(=O)N(c3ccccc3)C[C@@H]2C1 2356287776 PSUXKMHQVOVZRN-INIZCTEOSA-N 329.400 1.566 0 1 EDAF CCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 28767933 RWPDHVHKJSTTLQ-UHFFFAOYSA-N 333.363 1.658 0 1 EDAF CCN(CC)CCOc1ccc2ncn(/C=C/C(=O)O)c(=O)c2c1 27426657 XRYGCDMKTIIJGT-BQYQJAHWSA-N 331.372 1.672 0 1 EDAF COc1ccc(CCNC[C@@H](O)c2ccc(O)c(OC)c2)cc1O 2356568923 GJLLUTRTQIRUOA-MRXNPFEDSA-N 333.384 1.981 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2CC(=O)O 36177202 NNXMMDLIBQXLIJ-ORIJERBGSA-N 347.367 1.323 0 1 EDAF CCN1CCN(c2ncc(C)c(NCCc3ccccn3)n2)CC1 82212832 UKTONBZJLLHTDM-UHFFFAOYSA-N 326.448 1.977 0 1 EDAF CC[C@H](C)NC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 251676073 CTBJKLHUVGLGRD-JWLQBQHUSA-N 346.452 1.945 0 1 EDAF CO[C@H]1CCN(C(=O)COC(C)=O)CC(=O)N(C)c2ccccc21 299865345 NLNHQOXJVJYSMA-HNNXBMFYSA-N 334.372 1.132 0 1 EDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cccc(C(N)=O)c2[nH]1 586963044 XKZHWOVOXSWEGJ-ZCFIWIBFSA-N 330.373 1.593 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(N3CCOCC3)nc1)O2 587399620 LCPLKCXOKFRVEY-MRXNPFEDSA-N 340.383 1.910 0 1 EDAF COC(=O)CC[C@H](N)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587258260 DFYADEYDZXTHBB-BYPYZUCNSA-N 337.689 1.930 0 1 EDAF Cc1ncc(-n2c(O)cc(CCC(=O)O)c2O)nc1Br 587941341 SSVFOGZEVXMOGM-UHFFFAOYSA-N 342.149 1.767 0 1 EDAF CNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O 13755812 RUTADRONBXZEJH-UHFFFAOYSA-N 341.392 1.455 0 1 EDAF CN1C[C@@H](N=c2[nH]c3cc[nH]c3c(=O)n2C)C[C@@H](c2ccccc2)C1 1857616910 JRIBEBYKWORBGC-CABCVRRESA-N 337.427 1.583 0 1 EDAF O=C(NCCNC[C@@H](O)COc1ccccc1)Nc1ccccc1 11422349 BZIIAMBHONFBSU-MRXNPFEDSA-N 329.400 1.838 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(F)c2)c1=O 1911584228 SOWVDCLOZSZVAU-UHFFFAOYSA-N 343.358 1.288 0 1 EDAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356303053 KVVOLIFDAMDRKF-ZYHUDNBSSA-N 329.356 1.485 0 1 EDAF COCc1cc(=O)[nH]c(-c2ccc(CN3CCCNCC3)cc2)n1 23153623 YROHAWPBSICHGA-UHFFFAOYSA-N 328.416 1.379 0 1 EDAF COCCn1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1 115625655 DQXNKPCFIJCQKH-UHFFFAOYSA-N 342.403 1.659 0 1 EDAF CCOC(=O)c1c(N2CCNCC2)c2ccc(C)nc2n(CC)c1=O 26380526 AUSOXODPOZLOFF-UHFFFAOYSA-N 344.415 1.311 0 1 EDAF CN1CC[C@]23CCC(=O)[C@]4(O)O[C@@H](C[C@@]124)c1cc2c(cc13)OCO2 2356626570 CRHLDFQHFBGPOT-OWLYRPNTSA-N 329.352 1.254 0 1 EDAF COc1ccccc1CNC(=O)SC[C@H](NC(C)=O)C(=O)O 66251335 QCMCXMXRROZOSL-NSHDSACASA-N 326.374 1.227 0 1 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3C)[C@@H]2O)c1 2356647224 FVOGFLRDJBZUGF-SFFUCWETSA-N 345.399 1.016 0 1 EDAF CC=C1CN2CC[C@]3(O)c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@@H]43 2356656502 IRQPOCSSDBXPGE-OMBABIOJSA-N 340.423 1.659 0 1 EDAF COc1ccc(CCN[C@@H](O)Cc2ccc(O)c(NC=O)c2)cc1 72190146 MTVDSHHODSCEPI-SFHVURJKSA-N 330.384 1.662 0 1 EDAF investigational Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3 82195990 IGHOQVSOVGPEDR-UHFFFAOYSA-N 338.367 1.816 0 1 EDAF COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1ccccc1)C2 84728829 KHTPPMVWHYGAMJ-UHFFFAOYSA-N 348.424 1.836 0 1 EDAF CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(-c4ccccc4)nc3n2)C1 82231800 UZGRJOHZKSHFLX-AWEZNQCLSA-N 349.394 1.700 0 1 EDAF COc1cc(OC)c2c(C)c(C(=O)C(=O)N3CCOCC3)[nH]c2c1 299854819 AKVVSJXITCKRIP-UHFFFAOYSA-N 332.356 1.535 0 1 EDAF CCOC(=O)Cc1ccc2nc(CCOCCOCCN)[nH]c2c1 587246927 YZUVNVGXXBGYTE-UHFFFAOYSA-N 335.404 1.203 0 1 EDAF CCCOc1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O 13606008 YSKDCMSSTWVHGB-UHFFFAOYSA-N 345.376 1.952 0 1 EDAF O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc(O)ncc1F 1857546476 BSLGEAMUQRKZAR-UHFFFAOYSA-N 339.348 1.514 0 1 EDAF O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)[C@@H]2O)N1CCOCC1 4961038 YXMBQPICVDQPEL-QGZVFWFLSA-N 342.351 1.399 0 3 EDAF O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CC1 6901362 UVBAIRSSBNAUME-UHFFFAOYSA-N 347.440 1.704 0 1 EDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NC(=O)COc1ccccc1 2356309608 VKSPWHPCSKNEPM-ZULIPRJHSA-N 341.407 1.768 0 1 EDAF CC1=C(Sc2cccc(F)c2)[C@@H](COCCO)C(=O)NC1=O 102807415 SSFUYPBGOTXADP-GFCCVEGCSA-N 325.361 1.473 0 1 EDAF CCN1CCCC[C@@H](NC(=O)c2cc3nnn(C)c3cc2OC)C1 26152100 UZZHYLLAGWUWIK-GFCCVEGCSA-N 331.420 1.581 0 1 EDAF C[C@@H]1O[C@@H](n2ccc(=NC(=O)Cc3ccccc3)nc2O)CC[C@@H]1O 2356323939 FXMRCYWHRBMORX-RVSPLBMKSA-N 343.383 1.317 0 1 EDAF CCC(=O)Nc1cc(O)cc2c1O[C@H](C=C(C)C(=O)O)[C@H](O)CC2 2356324776 KOLISZHOJXSQBZ-ZIAGYGMSSA-N 335.356 1.826 0 1 EDAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)c3cnccn3)C1)C2 2356618807 IZFPMRUUDLSSNJ-ZFWWWQNUSA-N 336.395 1.931 0 1 EDAF C[C@H](O)CC(=O)O[C@@H]1C=C[C@]23CCNCc4ccc(O)c(c42)O[C@H]3C1 15250887 TYKZEEVHXFAXJZ-MWUJEHJQSA-N 345.395 1.527 0 1 EDAF biogenic Cc1nn(C)c(C)c1N[S@](=O)c1ccc(NCCN(C)C)nc1 199934745 CZPWVHVDWOOTAL-HSZRJFAPSA-N 336.465 1.540 0 1 EDAF CN1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@]12C(=O)Nc1ccccc12 254169466 YAOMJZFSCVHCJE-ZSOFBXJNSA-N 347.374 1.585 0 1 EDAF CN(C)C(=O)COC[C@H]1CC[C@H]2[C@@H](CCN2Cc2ccccn2)O1 299842724 JJIODTXIXVUIOR-IXDOHACOSA-N 333.432 1.308 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(F)cnc(Br)c2[nH]1 587970816 NJVYCDISWHWTNR-ZXFHETKHSA-N 344.096 1.358 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3ncc(C(F)(F)F)cc3[nH]2)c1 586930077 OOBNPHVJGQUQBZ-UHFFFAOYSA-N 331.279 1.619 0 1 EDAF Nc1nccc(OCCCNC[C@@H]2CCc3ccc(O)cc3O2)n1 13775934 FZGKVKJMAJFNHI-AWEZNQCLSA-N 330.388 1.517 0 1 EDAF CS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1[C@H]2c1ccccc1 100084857 LJAHPOWZRBMGGL-ITGUQSILSA-N 334.363 1.661 0 1 EDAF CC[C@H]1N[C@H]2C[C@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@]1(O)[C@H]2CO3 2356661417 AHROCKCOIYEHGE-COZKCWPJSA-N 344.411 1.123 0 1 EDAF CC(C)N(C)Cc1nnnn1CC(=O)N1CCc2sccc2C1 23213976 OWRLUQXJCILFFB-UHFFFAOYSA-N 334.449 1.160 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC[C@@H](C)N3C=O)C(=O)O1 27417435 ZZNBAXUSGXUZTC-ABAIWWIYSA-N 331.372 1.445 0 1 EDAF O=C(O)C1=CN(CCNC(O)=C2C=C(Br)C=N2)CC=C1 2356825656 HTLJMCKNJXJYGG-UHFFFAOYSA-N 340.177 1.507 0 1 EDAF CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccnc3)c2c1 40866718 BTBYOFWNTOWEJF-UHFFFAOYSA-N 342.380 1.876 0 1 EDAF C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N1CCNCC1 82070596 YNRLGSWPXVOPSP-LBPRGKRZSA-N 344.440 1.360 0 1 EDAF COC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 40834838 WEOKNBIJEQVWJR-UHFFFAOYSA-N 336.775 1.734 0 1 EDAF O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 198838303 WVWGEVFBKCYPRA-GJZGRUSLSA-N 337.370 1.324 0 3 EDAF CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1 40423555 XBFONYXGQDBHMS-CABCVRRESA-N 337.851 1.727 0 1 EDAF COc1ccc(C[C@H]2CCn3nncc3COCCCNC2=O)cc1 95660977 BZUWENYTXVLHEL-OAHLLOKOSA-N 344.415 1.572 0 1 EDAF Cc1ccc(N2CC[C@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@H]32)nn1 96187298 CJSFROSPFJZXNA-RBSFLKMASA-N 332.404 1.465 0 1 EDAF Cc1occc1CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014192 NSKJJIULRJCTKM-YLVFBTJISA-N 342.399 1.412 0 1 EDAF N=C(N)NC(=O)c1cnn(-c2ccc3nc(O)ccc3c2)c1C1CC1 299853729 OWNDXFLXEZVHFE-UHFFFAOYSA-N 336.355 1.627 0 1 EDAF CCOc1n[nH]c(-c2nc3c(O)ncnc3[nH]2)c1Br 586979483 DGORGECMUUSEGT-UHFFFAOYSA-N 325.126 1.610 0 1 EDAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c[nH]c(=N)[nH]c-4n1)(C3)C2 587950934 PCKAYLKCMQUPAP-HLASGMPESA-N 327.388 1.871 0 1 EDAF COc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169294835 CHRPYWHMAGFTPE-OOBZCXNXSA-N 345.351 1.375 0 1 EDAF CCCCCC[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 169319093 QAHVMHDNURLFLM-OAGGEKHMSA-N 336.432 1.457 0 1 EDAF COC(=O)[C@]1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21 205376924 FJEAGJSMLOQFME-HHRHDQCZSA-N 343.335 1.559 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@H]1O 2356293853 LFKJAABWAFRRTG-BQUFFADESA-N 333.306 1.192 0 1 EDAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1)c1ccco1 2356318223 ZWDJXWHOOIJXNM-OAGGEKHMSA-N 349.500 1.769 0 1 EDAF C[C@@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 6664061 KMIAQYNPLUUBOZ-LPEHRKFASA-N 347.396 1.125 0 3 EDAF N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C/F)C1 28477502 ZFJVJVDQRNKOLC-LXOKAJLYSA-N 335.310 1.774 0 1 EDAF COc1ccc2[nH]c(=O)n(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c2c1 100057213 HKBNGEJJECJLOW-QWRGUYRKSA-N 331.372 1.948 0 1 EDAF in-vitro O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CNC[C@H]1Cc1[nH]ncc12 114840105 WOBJYEYEGSUVEX-QMTHXVAHSA-N 338.820 1.323 0 1 EDAF O=C(Nc1nccs1)c1ccc2cc3n(c2c1)C[C@H](CO)NC3=O 29126002 ZHOAQRFHPHPOMO-LLVKDONJSA-N 342.380 1.454 0 1 EDAF OC[C@]12O[C@@H]3[C@H](OC34CCCCC4)[C@H](O)[C@@H]1OC1(CCCCC1)O2 2356744018 VBXQXRBWQNZOFJ-CGSPGFDNSA-N 340.416 1.612 0 1 EDAF CN(C)C(=O)c1cccc(Nc2c(NC(C)(C)C)c(=O)c2=O)c1O 137841323 YNVGURPLIBPCMC-UHFFFAOYSA-N 331.372 1.644 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(NCC3CC3)n2)CC1 82203105 TYJOHHSCMYZYAW-UHFFFAOYSA-N 333.436 1.292 0 1 EDAF Cn1cc(-c2ccc3nnc(Cc4c[nH]c5ncccc45)n3n2)cn1 96284604 SWKDQTACIUMMCD-UHFFFAOYSA-N 330.355 1.992 0 1 EDAF C/C(=C\C(=O)O)C[C@@H]1CC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 95618905 MUWNEQMGMLXEFO-VSVLFZDVSA-N 342.432 1.330 0 1 EDAF world Cn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21 143507117 KNYJJFISOYEOLB-UHFFFAOYSA-N 331.339 1.966 0 1 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)cc1OC 254132328 MGYAQEPRQTVZOM-AYVVDQRPSA-N 325.408 1.964 0 1 EDAF CCCCN1[C@H](c2ccccn2)N[C@@H]2[C@@H]1C(=O)NC(=O)N2CCC 618013604 VSFUCOVSMJZABP-KFWWJZLASA-N 331.420 1.442 0 1 EDAF Cc1c(-c2nc3c[nH]c(=N)[nH]c-3n2)nnn1Cc1ccc(Cl)cc1 587074675 VCVRYWOREYLPNI-UHFFFAOYSA-N 340.778 1.986 0 1 EDAF O=C1COc2cc3[nH]c(CS(=O)(=O)C4CCCC4)nc3cc2N1 586924121 HZHGYYCZVMALKV-UHFFFAOYSA-N 335.385 1.751 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc3ncccc3c2[nH]1 586922629 BEMJYLHHSGOVKG-UHFFFAOYSA-N 341.396 1.960 0 1 EDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cccc(C(N)=O)c2[nH]1 586963043 XKZHWOVOXSWEGJ-LURJTMIESA-N 330.373 1.593 0 1 EDAF COCCN1CC[C@@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962727980 BNPGHBUZUCHCSW-ZBFHGGJFSA-N 342.361 1.880 0 1 EDAF Cc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O 13755804 QSGCYAQNAAORAB-UHFFFAOYSA-N 326.377 1.722 0 1 EDAF CCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O 13755805 KTXCGNNZCACTOF-UHFFFAOYSA-N 340.404 1.976 0 1 EDAF O=C(O)c1ccccc1SCCn1cnc2c1NC=NC[C@H]2O 13807516 FWRANEOZSDJVGT-LLVKDONJSA-N 332.385 1.861 0 1 EDAF COC(=O)N(C)c1ncc(CO)c(CO)c1OCc1ccccc1 169317746 GIWRSIYPHVHHFZ-UHFFFAOYSA-N 332.356 1.848 0 1 EDAF C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@@]3(O4)[C@H]12 169688215 RQULTYIEQUNDLH-JHOQBEQNSA-N 343.335 1.165 0 1 EDAF Cc1ccoc1C1=NNC(=CN2CCn3c(nnc3C(C)C)C2)O1 1857587323 RLINTGZYRZVAOC-UHFFFAOYSA-N 328.376 1.899 0 1 EDAF Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1 2965108 DASGTFCPPGRYTR-UHFFFAOYSA-N 338.473 1.512 0 3 EDAF CN1CCN(c2nc3c(C4CC4)cc(C(=O)O)c(=O)n3cc2F)CC1 6480785 OAKLYILDYCXUSM-UHFFFAOYSA-N 346.362 1.161 0 1 EDAF O=C(NCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1)C1CCCC1 2356319137 FXTJNVNHALKPSO-HZPDHXFCSA-N 334.416 1.269 0 1 EDAF COc1cc(C[C@H](C)NN)c(OC)cc1I 26016444 SJRPTJCFOILFJD-ZETCQYMHSA-N 336.173 1.703 0 1 EDAF N=C(N)Nc1cccc(NC(=O)Nc2cccc(NC(=N)N)c2)c1 45168543 NYONEWSJTFYVHI-UHFFFAOYSA-N 326.364 1.941 0 1 EDAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN 82082365 GXHTYRWEAYKGEY-GFCCVEGCSA-N 337.401 1.659 0 1 EDAF O=C1C[C@]23c4ccccc4N4C(=O)C[C@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43 195369417 XFSGWRONALENOC-AELUGOACSA-N 348.402 1.619 0 1 EDAF COc1ccc(CN2C[C@H]3OCCN(C[C@H]4CCCO4)[C@@H]3C2)cc1 299842065 CJIUMKBXRFPFPD-GUDVDZBRSA-N 332.444 1.759 0 1 EDAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c(OC)c1 473155017 OARMEYVQCGMTLT-SJORKVTESA-N 332.308 1.792 0 1 EDAF CC[C@H](C(=O)N1CCN(c2cccc(F)c2)CC1)N1C(=O)CCC1=O 473130046 IYNFRILSNWNKMQ-OAHLLOKOSA-N 347.390 1.402 0 1 EDAF COc1ccc2c(c1)CC[C@](N)(c1nc3[nH]c(=N)[nH]c(Cl)c-3n1)C2 587247240 NOGAPDPGDSBNFV-MRXNPFEDSA-N 344.806 1.722 0 1 EDAF N[C@@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@@H]1c1ccccc1F 587153748 BUJZOWCGSNVBAE-BZNIZROVSA-N 346.387 1.691 0 1 EDAF CCOC(=O)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1 1772577717 UEELKEKGNIVPJI-UHFFFAOYSA-N 344.410 1.395 0 1 EDAF COc1cccc(CNc2nc3nc4c(c(O)n3n2)CCC4)c1OC 15669037 MCHCZTKQAFESLJ-UHFFFAOYSA-N 341.371 1.948 0 1 EDAF CC(=O)SC[C@@H](C)C(=O)N1C(=O)[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O 169351356 VXPYIJDSVVMEDA-NUGNTBJXSA-N 327.402 1.531 0 1 EDAF COc1ccc(-n2c(=O)cnc3cnc(N4CCOCC4)nc32)cc1 4238992 LPQZMHYDAXBTSG-UHFFFAOYSA-N 339.355 1.021 0 1 EDAF CC[C@@H](C)NC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 102126263 CTBJKLHUVGLGRD-VODCLGIDSA-N 346.452 1.945 0 1 EDAF CCSCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O 103997957 DOBNSJNSDCIKOA-CRMBIJGISA-N 349.408 1.773 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@@H](C1)N2C 2356664247 NQACTVWQBJPZMD-QZCUMHFISA-N 339.432 1.660 0 1 EDAF CC(=O)O[C@]1(CO)CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)COC(=O)[C@H]21 2356834868 KFGVZDDPPJMMTR-FHIRATQRSA-N 340.372 1.147 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](O)O[C@H]2CN(C)[C@H]3C1)OCO5 38483652 KLJOYDMUWKSYBP-GTQNRYLJSA-N 331.368 1.332 0 1 EDAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(O)C=C2CC[C@H](OC(C)=O)[C@H](C)[C@]21C 139087459 ADUFGFCEYIJGTE-WSECXUKTSA-N 336.384 1.871 0 1 EDAF Cc1c(OCCN(C)C)ccc2c(N3CCNCC3)cc(=O)oc12 49942651 ILUUTXDPEAQXKO-UHFFFAOYSA-N 331.416 1.451 0 1 EDAF CCc1nc(C(=O)N[C@H](C(=O)N2CCCNCC2)C(C)C)cs1 82070186 JQIQJIOEZPFSHX-AWEZNQCLSA-N 338.477 1.282 0 1 EDAF COC(=O)CCc1nc([C@H]2CC(c3ccc(O)c(F)c3)=NO2)no1 43071882 QVOODYQAHMMUQF-GFCCVEGCSA-N 335.291 1.886 0 1 EDAF CC(C)N1CCN(C(=O)OC2CCN(c3nncs3)CC2)CC1 223511717 HEUHLHGGGAWIDR-UHFFFAOYSA-N 339.465 1.670 0 1 EDAF CNCCN(C)CCOC(=O)c1cc(OC)c(OC)c(OC)c1 95755466 CQHPXTQZWYXLGR-UHFFFAOYSA-N 326.393 1.020 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC)O[C@H]2CN(C)[C@H]3C1)OCO5 95913691 MWGLYQGPZVUKHO-HVEWUWHJSA-N 345.395 1.986 0 1 EDAF biogenic,in-vitro Nc1nc2ccc(Cl)cc2cc1C(=O)NCCCN1CCOCC1 96170007 SRPMZCQLVGUQPY-UHFFFAOYSA-N 348.834 1.923 0 3 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H]4CCNC4)ccc1c23 653720282 REAVROUHDHXSOE-NSHDSACASA-N 345.424 1.460 0 1 EDAF NS(=O)(=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587245018 UROYJGDMNOLIBT-CMDGGOBGSA-N 342.380 1.862 0 1 EDAF Cc1c(Br)ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c12 586922894 LXONXGFWUOBVIH-ZETCQYMHSA-N 334.110 1.811 0 1 EDAF COc1cc(-c2ccnc(N)n2)cc2c1OCCN(C(=O)C1CC1)C2 1772634375 UZSJAVPUEQUFKB-UHFFFAOYSA-N 340.383 1.865 0 1 EDAF C[C@@H]1CN(CC(=O)NC(C)(C)CO)Cc2cc(Cl)ccc2O1 11970604 WRGUNZYOACRPAQ-LLVKDONJSA-N 326.824 1.810 0 1 EDAF CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1 13645212 DMMOSNCHCAZGNV-YVECIDJPSA-N 325.434 1.593 0 1 EDAF CN1CCN(c2ncc3c(n2)CCN(Cc2ccc(F)cc2)C3)CC1 15779376 WSEJZFHZWCGLDJ-UHFFFAOYSA-N 341.434 1.926 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@@H]1O 2356305156 PFHUUTPTHGAWCT-ZOBUZTSGSA-N 338.423 1.596 0 1 EDAF CN(CCO)c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1 3961857 MTBYTMIPXMBGQF-UHFFFAOYSA-N 342.230 1.920 0 1 EDAF CNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1 6452356 RKWXKADYTDWZIJ-SECBINFHSA-N 337.430 1.679 0 1 EDAF CNC(=O)[C@H](C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 6944201 LWSMUGZOFXODQS-LBPRGKRZSA-N 325.372 1.506 0 1 EDAF CCCn1cc(C(=O)O)c(=O)c2ccc(N3CCN[C@H](C)C3)cc21 103286537 JEWXFLDULQMATJ-GFCCVEGCSA-N 329.400 1.908 0 1 EDAF COc1ccc(Nc2nc(OC)ncc2-c2nc(C)nc(N)n2)cn1 113236387 YMJYYNFZYACCQK-UHFFFAOYSA-N 340.347 1.375 0 1 EDAF CCC(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 29126950 VMRGSHCYBYLKPI-GFCCVEGCSA-N 328.409 1.753 0 1 EDAF COc1ccccc1OC[C@H]1SCCN1C(=O)Cn1ccnc1 27617606 MKYBDPSSWAGAKA-MRXNPFEDSA-N 333.413 1.872 0 1 EDAF N=C(CF)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(N)=O)cc1 73138773 SDHVJUNLHOVWRK-HNNXBMFYSA-N 342.374 1.872 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccn3)ncc1CC2 45389007 ODEUXLJOADOSHS-UHFFFAOYSA-N 335.371 1.082 0 1 EDAF CC(C)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](C)N2 82207117 MNMSRNYQSFMXCT-LBPRGKRZSA-N 329.404 1.335 0 1 EDAF C[C@@H]1C[C@@]2(C)CC(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@]1(C)O2)[C@H]34 86041703 KOYQLXLYMDNSGL-HXEPLFAQSA-N 335.400 1.433 0 1 EDAF COc1ccc(NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1OC 95565815 WBVFYMKSIXADTG-UHFFFAOYSA-N 335.385 1.789 0 1 EDAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@H]1C 95662691 FRMXSWSHLIQCAJ-MLGOLLRUSA-N 348.447 1.788 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(C[C@H](O)CO)N1 587828064 REZAYWBCMSBQRA-YACGNSKGSA-N 348.212 1.053 0 1 EDAF CCn1cc([C@@]2(C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587429758 APIMXQQJQLHMNS-SJKOYZFVSA-N 328.324 1.639 0 1 EDAF CN(Cc1nc2cnnc(O)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170206 OQJRVZBWCKEOFT-UHFFFAOYSA-N 337.336 1.018 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cc(F)cc(Br)c2[nH]1 586923349 RVXWABJUUOBDNB-LURJTMIESA-N 338.073 1.642 0 1 EDAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 587233252 KTQVHWDSXCLAOK-JGVFFNPUSA-N 334.380 1.802 0 1 EDAF NS(=O)(=O)c1cc2c(cc1Cl)N(C(=O)c1ccco1)CC2 169339071 KKAOAWKIVQFCIU-UHFFFAOYSA-N 326.761 1.783 0 1 EDAF COCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1 205785134 PKKBXXKBIFOZEH-UHFFFAOYSA-N 346.431 1.660 0 1 EDAF O=C(NCc1ccc(F)cc1)c1nc(C2CCNCC2)[nH]c(=O)c1O 28643536 YYLXRVVORYERRS-UHFFFAOYSA-N 346.362 1.012 0 1 EDAF NC(=O)c1cc([C@H](O)CN2CCN(c3ccccc3)CC2)ccc1O 27074116 BZQWJLKCGAAPAT-GOSISDBHSA-N 341.411 1.347 0 1 EDAF CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 101537500 OCYXVFJMRUCGMA-PHIMTYICSA-N 333.417 1.946 0 1 EDAF N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cnc(=O)[nH]c2)CC1 66074502 ZSYKEZDVVNCGSQ-MRXNPFEDSA-N 334.370 1.835 0 1 EDAF NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(Cl)n2)cc1 28388510 YJRCEYRKXRXPCA-UHFFFAOYSA-N 348.215 1.480 0 1 EDAF CC1(C)[C@H]2CC(=O)[C@@]3(CO2)[C@@H]2CC[C@H](C(=O)O)C[C@@H]2C(=O)[C@H](O)[C@H]13 2356522877 XLWLLHXGWCWQSW-KMJSQAKZSA-N 336.384 1.048 0 1 EDAF NS(=O)(=O)c1ccccc1NSC(=S)N1CCOCC1 34717888 GRPYJNDHDPNXFG-UHFFFAOYSA-N 333.460 1.011 0 1 EDAF O=C(O)CCCCCCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 71332416 MSCQRXKGMFWWIL-WVWOOGAGSA-N 327.377 1.406 0 1 EDAF CC(C)C[C@H]1COc2cccc(N3CCOCC3)c2S(=O)(=O)N1 96021171 RQKNQOUPPOHBOS-ZDUSSCGKSA-N 340.445 1.609 0 3 EDAF Oc1nc(O)c2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2n1 587039140 CICMZYPFMZPEDG-ZJUUUORDSA-N 329.385 1.710 0 1 EDAF CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)s1 1857571561 KKMATUUIWQOTNQ-UHFFFAOYSA-N 337.469 1.505 0 1 EDAF C[C@H]1CN(c2nc3nonc3nc2N2CCSCC2)C[C@@H](C)O1 13595939 DJUITDCOFSTMCC-AOOOYVTPSA-N 336.421 1.180 0 3 EDAF Cn1c(=O)c2c(ncn2CCCCCc2ccccc2)n(C)c1=O 13652417 SDGLTBWDWZOFIL-UHFFFAOYSA-N 326.400 1.847 0 1 EDAF COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=O 18060174 RJTQUSWIMYZNAD-UHFFFAOYSA-N 331.353 1.693 0 3 EDAF C[C@@H]1CCCN1CCc1ccc(NC(=O)CN2CCOCC2)cc1 1857611194 QYXLNRSAJFNZPH-MRXNPFEDSA-N 331.460 1.984 0 1 EDAF CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1 3955902 RRIVREXRRDSEQO-QGZVFWFLSA-N 331.420 1.523 0 1 EDAF CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 4104248 VPEGOZPEWSTGEE-FQPOAREZSA-N 346.412 1.236 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(C)[C@H]2C(=O)N(C)[C@H]3C1)OCO5 2356399430 VGYPIERRFRENJI-VIXHLQAQSA-N 342.395 1.283 0 1 EDAF CN(C)CCNC(=O)CCCn1c(=O)c2cccn2c2ccccc21 8588499 WPTMMWFSMMOHCV-UHFFFAOYSA-N 340.427 1.712 0 1 EDAF C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O 26504254 FHBNSFJTPVQADH-ZCFIWIBFSA-N 339.145 1.702 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC2CCC(F)(F)CC2)[C@@H]1O 2356543000 IUBJWACNLSXOSV-QTVXIADOSA-N 343.374 1.385 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3F)[C@@H]2O)c1 2356600104 AEKFRXNWJXSKNU-NRKLIOEPSA-N 333.363 1.146 0 1 EDAF CCSC(SCC)[C@H](CC[C@@H](O)CNC(C)=O)NC(C)=O 13438942 VVWHAOSEHXIZAR-OLZOCXBDSA-N 336.523 1.601 0 1 EDAF biogenic CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O 31413952 XDBKDRRIZBSEDB-BPGGGUHBSA-N 338.433 1.022 0 1 EDAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccncc1)CCN2 82204490 GBTQGSVZXQSJBL-UHFFFAOYSA-N 349.394 1.491 0 1 EDAF CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)OC)[C@H](C)O)n1C 473130919 MLFKKOMMFWGNBL-WPRPVWTQSA-N 331.800 1.068 0 1 EDAF CN1CC(=O)N(C2CCNCC2)Cc2c(NCC(C)(C)C)ncnc21 299852672 WABWACCOMHBCNG-UHFFFAOYSA-N 346.479 1.465 0 1 EDAF Cn1cc(CN2CC[C@H]3CO[C@@H](CNc4ncccn4)[C@@H]3C2)cn1 299843877 ZBWXDWIHDJIDFL-XHSDSOJGSA-N 328.420 1.159 0 1 EDAF COC(=O)C[C@H](C)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587785141 MJMPJWDJEPUKDO-SNVBAGLBSA-N 339.417 1.555 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)ncc2[nH]1 586937375 CXURUWBVVPYUKY-SSDOTTSWSA-N 340.796 1.384 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(Cl)c2[nH]1 586937026 CIWPJBOAGREZOH-QMMMGPOBSA-N 339.808 1.989 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3CN[C@H](C(=O)O)[C@H]3C1)O2 587398127 CETHHBGNOKMPGK-LVCVYDAWSA-N 330.384 1.754 0 1 EDAF OC[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586887837 GQLJZIHELXXIPZ-APPZFPTMSA-N 344.211 1.987 0 1 EDAF Cc1cc(C)cc(C(=O)O[C@@H]2C=C[C@@H](n3ccc(=O)[nH]c3=O)C2)c1 169327490 MKFDSMCDCMFJSY-HUUCEWRRSA-N 326.352 1.880 0 1 EDAF CN(C)CCCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C 169352943 WZQSMNVGGNTEQV-UHFFFAOYSA-N 326.400 1.701 0 1 EDAF CC(=O)c1nnn(-c2cnn(-c3ccccc3)c(=O)c2Cl)c1C 103235329 TZKXJLNONLLQQW-UHFFFAOYSA-N 329.747 1.978 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C)oc2C(F)(F)F)[C@@H](O)[C@@H]1O 2356295168 TZJKIORIHPMLQA-CPOMMVLXSA-N 337.294 1.093 0 1 EDAF Cn1c(=O)[nH]c(-c2ccccc2)c(I)c1=O 29315371 KZNCVOGIHVUOPD-UHFFFAOYSA-N 328.109 1.345 0 1 EDAF C[C@H](C=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)[C@H](C)O)C[C@@H](C)[C@H](C)O 2356666580 CSOXWJGKEHOXPA-CKHKICFFSA-N 326.433 1.060 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N(C)C)C3)nc21 29321670 MFDCYMXJIILZNG-SNVBAGLBSA-N 348.378 1.394 0 1 EDAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCNC3 68266868 GNVGXVJPFSNSKT-UHFFFAOYSA-N 330.775 1.627 0 1 EDAF C[C@H]1C/C=C/C(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O1 38541362 LHDGUPDIEZSEGS-VCPJVSAUSA-N 326.345 1.049 0 1 EDAF CCc1ncc(C)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 210663569 UMPDRXMRJVHHJO-UHFFFAOYSA-N 340.435 1.509 0 1 EDAF CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] 40380222 FRHZWJXJSZIQIM-UHFFFAOYSA-N 340.335 1.959 0 1 EDAF COCCCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccco1 82141817 YDQIMBPBOJLXBS-UHFFFAOYSA-N 346.387 1.340 0 1 EDAF COC(=O)/C=C1\[C@@]2(C(=O)OC)C[C@H]2CN2CCC3=CC[C@H](OC)C[C@@]312 238769421 IXPXIZDMHJVFFO-KQPHXEKPSA-N 347.411 1.458 0 1 EDAF O=C(CCc1nnc2n1N=C(O)CS2)c1nc2ccccc2[nH]1 95590242 RXFMJFLRZOUGDK-UHFFFAOYSA-N 328.357 1.795 0 1 EDAF NC(=O)c1nc(N2CCOCC2)ccc1OCCc1ccccc1 1857761976 CVJNLYQIBWLSPL-UHFFFAOYSA-N 327.384 1.639 0 1 EDAF c1ccc(CN2C[C@H]3COCCN3C3(C2)CN(C2CCC2)C3)cc1 2356316611 BHXRSBGBHJUEQO-IBGZPJMESA-N 327.472 1.810 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1O 3905708 ZDCDOZFPRHZADM-JLUCKKNBSA-N 341.367 1.321 0 1 EDAF O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)NC(=O)NCc1ccco1 101909859 PTMQSPMAUCWKPK-JHJVBQTASA-N 334.372 1.975 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2)[C@H]1O)c1ccccc1 2356288018 UFONYQKJEXAJPW-OKZBNKHCSA-N 326.396 1.335 0 1 EDAF O=C(NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1)c1cccnc1 2356426841 JIQQNZGPAJZEEM-IRXDYDNUSA-N 342.395 1.392 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@@H]1C(=O)O 28106998 VXPYIJDSVVMEDA-ZDDJMSTPSA-N 327.402 1.531 0 1 EDAF Cc1noc(C)c1CNCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1 2356301698 ZLSARXCSQJEQIA-IAGOWNOFSA-N 347.415 1.357 0 1 EDAF O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1 28568948 DDQGJTMUAYKRHB-UHFFFAOYSA-N 348.406 1.559 0 1 EDAF CCNC/C=C\CNC/C=C\CNC/C=C\CNC/C=C\CNCC 27414647 HSXCZXNXIXKGQK-CAVFYFSLSA-N 349.567 1.199 0 1 EDAF O=C1C[C@H]2[C@@H]3CCN(c4ccc(CCO)cc4)[C@@H]3[C@H]1[C@H]1OCC[C@]21O 2356543270 MYHKJABAUFWFKY-SYVORCANSA-N 343.423 1.155 0 1 EDAF CC(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 2356561309 YAOZGIFLSKPQLA-TVFCKZIOSA-N 333.476 1.890 0 1 EDAF COCCN(C)Cc1cc(OC)c2c3c(c(=O)[nH]c2c1)CCCN3 118734268 AKYKOIDJVKCJAP-UHFFFAOYSA-N 331.416 1.973 0 1 EDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC(=O)Nc2ccccc2)[C@@H]1O 2356812359 BJEAYCLRAXCGFY-YXMSTPNBSA-N 335.404 1.003 0 1 EDAF CC(C)CCN[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1ccccc1 2356816192 CYTRWFHOMMFROK-VQHPVUNQSA-N 343.431 1.683 0 1 EDAF COc1cc2c(c(OC)c1O)CN1C[C@H](O)[C@@]23CC[C@@H](OC)C[C@@H]13 15267941 RRUFHULZICOXGJ-TVLOEYKUSA-N 335.400 1.405 0 1 EDAF biogenic CCNC(=O)N(C)[C@H]1C[C@@H](c2ccccc2)N(C(C)=O)C[C@H]1CO 199736703 YLDXHXGEVZXMEK-ULQDDVLXSA-N 333.432 1.618 0 3 EDAF NCCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072963 XIURUPISQIYJMZ-AWEZNQCLSA-N 345.424 1.917 0 1 EDAF CC[C@@]12CC(=O)C3=Nc4ccccc4[C@]3(O)CCN(C[C@H]3O[C@H]31)C2 145392645 VJNPSOJVUIFCNF-OQIJWPOYSA-N 326.396 1.803 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCOC3=O)CN1CC2 142981598 KDYHKCSEXBPFCA-KKUMJFAQSA-N 347.415 1.155 0 1 EDAF CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903519 RVMSLRXUHQCABA-SOUVJXGZSA-N 341.452 1.005 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCN(C)C(=O)[C@@H]1[C@H](O)O3 34646298 NMSBKDIKDQAURQ-PHGJCAOCSA-N 331.324 1.080 0 1 EDAF biogenic CCOC(=O)/C(=C/N(C)C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431078 YOUAVWUFAIQPDA-DGPZFOSLSA-N 331.368 1.820 0 1 EDAF NS(=O)(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1 587655170 UZVMYPODXVOXDC-UHFFFAOYSA-N 335.772 1.687 0 1 EDAF CCOC(=O)CNc1ncc2c(n1)N(Cc1ccccc1)CC(=O)N2 1772634701 RXPSMIOSVLZDOR-UHFFFAOYSA-N 341.371 1.410 0 1 EDAF COc1cccc(OCc2cc(C(=O)N3CC[C@H](N(C)C)C3)n[nH]2)c1 11664684 YEQYCFLSPOWDCD-AWEZNQCLSA-N 344.415 1.773 0 1 EDAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1 13489406 RPMBDSNISUTHJR-LBPRGKRZSA-N 339.399 1.970 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC[C@@H](O)C1 13761070 ZXMWHBBPOHFOLA-SNVBAGLBSA-N 328.796 1.544 0 1 EDAF CCCCNC(=O)[C@@H](NC(=O)c1cnccn1)C(=O)c1ccccc1 169304781 MZIPQZYJHGYRJL-HNNXBMFYSA-N 340.383 1.374 0 3 EDAF CN1CCN(c2ncncc2-c2ccc(C(=O)N(C)C)cc2)CC1 4239292 YEPAIKYRHLLOMV-UHFFFAOYSA-N 325.416 1.597 0 1 EDAF CCOC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2O3)cc1 8572763 GZJXQUIAUKSDDS-XJFOESAGSA-N 331.324 1.456 0 1 EDAF COc1ccccc1[C@@H](CN)Nc1ncnc2c(C(N)=O)cccc12 114346982 BNCDEGOHMGKVSC-CQSZACIVSA-N 337.383 1.849 0 1 EDAF CC1=c2ccc3c(c2=CN2CCc4cc5c(cc4[C@@H]12)OCO5)OCO3 2356841880 MIYQXCFCCFJRGB-LJQANCHMSA-N 335.359 1.666 0 1 EDAF O=C(NCC1CC1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61904820 DZCUYBMCYDTLMA-BFHYXJOUSA-N 348.424 1.619 0 3 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(C)=O)[C@H]3C1)OCO5 15266204 KQZABBJLTIOQQJ-MAAHGYRXSA-N 343.379 1.758 0 1 EDAF biogenic N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O 84672443 STGSGLZBXACHOX-INIZCTEOSA-N 334.379 1.945 0 1 EDAF CC[C@@H](CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95575253 FFRSWFJBGXXDHU-VIFPVBQESA-N 327.348 1.454 0 1 EDAF Cc1cccnc1-c1ccnc(N2CCC(NS(C)(=O)=O)CC2)n1 146862490 SJAARYOXUDOCTO-UHFFFAOYSA-N 347.444 1.365 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(C[C@H]2OC(C)=O)[C@H]3C1)OCO5 95909268 KQZABBJLTIOQQJ-VUKOWNLVSA-N 343.379 1.758 0 1 EDAF biogenic,in-vitro COC(=O)CNC(=O)c1nc(-c2ccccc2OC)c2cnccn12 299850638 CLYOMSLHKYOTMT-UHFFFAOYSA-N 340.339 1.308 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)O)cc2[nH]1 586936954 BSMULXRRMHVRGB-MRVPVSSYSA-N 349.372 1.034 0 1 EDAF COC(=O)[C@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@H]1C(=O)OC 587398248 DIZMHTCSLNIPLM-FVGIMDHTSA-N 347.367 1.653 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586893863 XHMGCZLVCDXAGX-OAHLLOKOSA-N 347.396 1.601 0 1 EDAF COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)c1 1772573569 ACMJTJLHQAQHCS-UHFFFAOYSA-N 334.335 1.849 0 1 EDAF O=C1c2cccc3cccc(c23)C(=O)N1NCCN1CCOCC1 1772656759 VOZNLOKIBATMRV-UHFFFAOYSA-N 325.368 1.273 0 1 EDAF O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccccc1 13651431 VJBYZBRBJQSEOE-QGZVFWFLSA-N 342.376 1.133 0 1 EDAF COC(=O)[C@H]1[C@@H](c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@@H]1N2C 169304551 HAPMRZPBVFBVGL-UKMLZYKCSA-N 337.441 1.829 0 1 EDAF COC(=O)C(C(=O)OC)[C@H]1O[C@]23COCC[C@@]2(C)[C@@H]3c2ccccc21 169333466 TVHJIEFSEOKEJD-LNMJFAINSA-N 346.379 1.983 0 1 EDAF NC(=O)c1c[nH]c2nccc-2c1N[C@H]1[C@H]2C[C@H]3C[C@H]1C[C@@](O)(C2)C3 1857538380 DREIJXJRTLTGJC-ZTRXHGEGSA-N 326.400 1.965 0 1 EDAF COc1ccc(CN2C[C@H]3CN(C4COC4)CCN3C(C)(C)C2)cc1 2356333338 QUAODGATUACCGM-KRWDZBQOSA-N 345.487 1.674 0 1 EDAF CC(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C(C)(C)C)n1 2356288971 NLPQWFKFLGSNPT-HZMVEIRTSA-N 335.492 1.920 0 1 EDAF COC(=O)[C@@H](C)Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1 104051649 FYHJULDBVFBCEY-SECBINFHSA-N 330.369 1.714 0 3 EDAF CC1(C)Oc2ccc(C(N)=S)cc2[C@@H](n2ccccc2=O)[C@@H]1O 27557802 DAWYTTLNCYZXBX-CABCVRRESA-N 330.409 1.604 0 1 EDAF Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 68250018 FGNQVZZMORDWIZ-UHFFFAOYSA-N 334.339 1.761 0 1 EDAF COc1ccc2c(c1)O[C@@H]1COc3cc4c(cc3[C@]1(O)C2=O)OCO4 36374859 WTXXVDHOJMRTOW-SJLPKXTDSA-N 342.303 1.648 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CCCCC4)nn3C)nc12 210663524 BBNSWWZHFDVDKN-UHFFFAOYSA-N 340.435 1.645 0 1 EDAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@@H](O)[C@H](O)C(C)(C)O3 15216893 KXHMBKASJFMDCK-DOMZBBRYSA-N 335.356 1.121 0 1 EDAF biogenic COc1ccc2c(C(=O)N[C@@H](CO)Cc3ccccc3)n[nH]c2c1 621430401 UPQIFCVKQRWBSE-CYBMUJFWSA-N 325.368 1.905 0 1 EDAF O=C(Nc1ccccc1)N1C2CCC(O)(CC2)[C@H]1CN1CCOCC1 299850192 BDXJKRKITSEXQW-TVRKMHQQSA-N 345.443 1.909 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NCc1ccccc1Cl 587369305 ZQFRXPJBOWULOQ-UHFFFAOYSA-N 344.758 1.948 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587969709 UXAYCAMDQUWRPX-UVAGUKSRSA-N 345.424 1.857 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587141345 PUWLXIPOJZNRNL-UHFFFAOYSA-N 335.316 1.715 0 1 EDAF COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1 5027563 IWHNJFYYLFNRIG-UHFFFAOYSA-N 325.756 1.690 0 3 EDAF CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O 1772574054 YLJNGHKLWZPDSX-LBPRGKRZSA-N 343.383 1.778 0 1 EDAF CCC[C@H](C(=O)OC)[C@@H]1N=C(NC#N)N(Cc2ccccc2)C1=O 5785414 MMLCNGCBFLHGEG-KBPBESRZSA-N 328.372 1.413 0 1 EDAF O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCOCC1 13656763 BSVUUOAXCHCBPT-GOEBONIOSA-N 325.405 1.291 0 3 EDAF CN(C)CC[C@@H]1CN(C(=O)c2cnn(-c3ccccc3)c2)CCO1 19744153 WYVYIWJGYNCRMG-QGZVFWFLSA-N 328.416 1.665 0 1 EDAF N#CN1CC[C@@H](NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1 1857619500 PQLWLVGEAZJHNL-QGZVFWFLSA-N 347.422 1.929 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O)c1ccccc1 2356287433 IXEQJQDSOYOIGU-HRCADAONSA-N 332.425 1.396 0 1 EDAF O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2 101285162 SJRLWXJFFDMDKB-LFIBNONCSA-N 345.359 1.822 0 1 EDAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCSCC(N)=O)C(=O)O 26021909 GMTIJFPBZMNNII-HBZGRHIISA-N 342.461 1.896 0 1 EDAF C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102307253 BVTGEMDEGYHAAO-VNMRFUOBSA-N 330.428 1.879 0 3 EDAF CC(C)(C)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614070 WHOWLFXSJTUQMS-CQSZACIVSA-N 334.416 1.951 0 1 EDAF Cn1c(N2CCO[C@H]3CCCC[C@@H]32)nc(-c2ccncn2)cc1=O 114416587 UXFQGSYJTZENGU-GJZGRUSLSA-N 327.388 1.385 0 1 EDAF CC[C@H](OC)c1nc(-c2c(C)ncc3c2CCN(C(=O)CN)C3)no1 23581443 YKEMPSBHYXVFFL-ZDUSSCGKSA-N 345.403 1.381 0 1 EDAF C[C@@]12CCC[C@@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@H](CC[C@]13C)[C@@](O)(CO)C2=O 2356733386 ROHGZJRPRRSYLD-RLCOHSGDSA-N 348.439 1.981 0 1 EDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@H]1O 40712507 RUGMUNCUMXMEDQ-ILXRZTDVSA-N 332.404 1.817 0 1 EDAF O=C(Nc1ccccc1Cl)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 40953556 UDGFJTGDIRSRBN-IRCOFANPSA-N 344.707 1.632 0 1 EDAF O=C(c1ccno1)N1CCO[C@H]2C[C@@H](COCc3ccccn3)C[C@H]21 299841920 BOJQBISVVHSZCF-LXZKKBNFSA-N 343.383 1.906 0 1 EDAF CN(Cc1cccnc1)[C@H]1CN(Cc2nccn2C)[C@H]2CCCO[C@@H]12 299842742 WTXHXJADXSGGNP-JENIJYKNSA-N 341.459 1.679 0 1 EDAF N[C@@]1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CCOC1 587247475 SHUYDADRUMXDMP-LBPRGKRZSA-N 326.150 1.598 0 1 EDAF Nc1ncc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c(O)n1 587253998 UQHSGXUCXMWZDT-UHFFFAOYSA-N 341.556 2.119 0 1 EDAF COC(=O)/C(=C/N(C)C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430586 VWYWMQCRMBZYEP-AUNSVYOISA-N 331.368 1.820 0 1 EDAF COC[C@@H]1CCN(c2nc3nonc3nc2N2CCSCC2)C1 13595487 XAPNGHQWELRSEW-SNVBAGLBSA-N 336.421 1.039 0 3 EDAF O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)NC1CCCCC1 169727281 SDKCDTRDSFWFOA-RDJZCZTQSA-N 328.412 1.752 0 1 EDAF Cn1cc(-c2c(F)cc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1 1857571538 ZTXZOAKQKYPPBN-GFCCVEGCSA-N 331.326 1.650 0 1 EDAF C=c1[nH][nH]c(=O)/c1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 2860309 ICYGBTCTOPXHHT-WQRHYEAKSA-N 346.365 1.934 0 1 EDAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)NCCO)cc1 4041341 XTZSTTYHNWGFLF-RDJZCZTQSA-N 343.383 1.546 0 1 EDAF CC(=O)N1CCC(N2CCN3C(=O)N(c4ccccc4)C[C@@H]3C2)CC1 2356288271 ZNHHPFHRQGXLKL-SFHVURJKSA-N 342.443 1.624 0 1 EDAF CC(C)NC(=O)c1cnc2nc(N3CC[C@@H](N)C3)c(F)cc2c1O 26990148 FODFVKXFVUVRMB-SECBINFHSA-N 333.367 1.150 0 1 EDAF COc1cc(CCCN2CCNC[C@@H]2[C@H](C)O)cc(OC)c1OC 22929369 CRZSDFPZOUPKRE-DZGCQCFKSA-N 338.448 1.300 0 3 EDAF CC(C)=CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356573289 IIIIUNUEKKQHPF-FPCVCCKLSA-N 337.416 1.581 0 1 EDAF CC(C)N1CC2(CN(C(=O)c3ccccc3F)C[C@H]3COCCN32)C1 2356712106 QBLAPZJXBDMDBV-HNNXBMFYSA-N 347.434 1.445 0 1 EDAF CNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12 34633873 PJBRFRSQMWGRGK-UHFFFAOYSA-N 339.311 1.043 0 1 EDAF O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 45337729 XBNMVIZFMMWMFD-OAHLLOKOSA-N 343.335 1.462 0 1 EDAF in-vitro O=C1NCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 139738637 PIVKEORYLUBFQJ-UHFFFAOYSA-N 342.374 1.908 0 1 EDAF C[C@H](CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C)C1CC1 618014716 FMYJXTNKLQIXHE-NVNVUAJTSA-N 330.432 1.357 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(CO)cc2[nH]1 586945289 CSGITCBURQIVLR-UHFFFAOYSA-N 335.385 1.673 0 1 EDAF Oc1ccc(C2(c3nc4c(O)nc(O)nc4[nH]3)CCOCC2)cc1 586912917 HVETVCSIRGWNRT-UHFFFAOYSA-N 328.328 1.566 0 1 EDAF COc1ccc(CC[C@H]2CNc3nc(N)nc(N)c3C2)cc1OC 5889404 CJJAMOWGVJUCTF-LLVKDONJSA-N 329.404 1.875 0 1 EDAF CC(C)(C)[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCCCCO)C1 13656751 XWUBLHQMQOLYMU-GOEBONIOSA-N 341.448 1.927 0 3 EDAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1cc(=O)n(C)c3ccccc13)C2 13731403 VHMWWDVNCUMUQE-AGUYFDCRSA-N 325.412 1.894 0 1 EDAF COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1 14946021 PFDTUGRHCXXOIZ-UHFFFAOYSA-N 338.319 1.873 0 1 EDAF C[C@H]1N=C2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)[C@H]2N1C 169712877 DXGLKASDSDAWPQ-NHYWBVRUSA-N 330.411 1.587 0 1 EDAF NC(=O)c1sc(N2CCOCC2)cc1OC[C@@H](O)c1ccccc1 1857756528 DSDXKPNHNCXPMN-CYBMUJFWSA-N 348.424 1.796 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1 3905692 DHFHJLRUFGWPSJ-NEBZKDRISA-N 325.368 1.615 0 1 EDAF O=C(CN1[C@@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2)NC1CC1 101509908 LKEZJLPXEUTKDS-IAGOWNOFSA-N 348.491 1.892 0 1 EDAF NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O 103255438 ZHDGYPYRFMFPRO-INIZCTEOSA-N 333.347 1.861 0 1 EDAF CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@@H](C)O 29341261 GATCOSFCYSJURA-LLVKDONJSA-N 343.855 1.753 0 1 EDAF Cc1n[nH]c2ccc(-c3cncc(OCCNS(C)(=O)=O)c3)cc12 63539945 CYLYPHIGBMPKCK-UHFFFAOYSA-N 346.412 1.861 0 1 EDAF Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1 71317067 KMJQPKBOBYLTBC-UHFFFAOYSA-N 347.396 1.550 0 1 EDAF CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1OS(=O)(=O)O 85997655 GIMBVZGELLKLNR-LLVKDONJSA-N 326.326 1.695 0 1 EDAF CN(c1cc2cn[nH]c2cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 146984392 ZGNJQOOBOYTFHA-GFCCVEGCSA-N 334.387 1.944 0 1 EDAF CCN(CC)C(=O)CC[C@@H]1CC[C@]2(CCCN(S(C)(=O)=O)C2)O1 96018981 HLOHCQPUJNGJDW-ZBFHGGJFSA-N 346.493 1.608 0 3 EDAF O=C1N[C@H](CN2CCCC[C@@H]2C(=O)N2CCCC2)N[C@@H]2CCCC[C@@H]12 618014367 XGQXIZGUWPEUFL-QBPKDAKJSA-N 348.491 1.068 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cnncc3[nH]2)cc1 586927037 SRGYYVGJJJLQPQ-UHFFFAOYSA-N 330.369 1.572 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc3c(cc2[nH]1)OCO3 586940232 XQLRMIWNTFPKJT-QMMMGPOBSA-N 349.372 1.065 0 1 EDAF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(C(O)O)[C@@H](C2)C3=O 587426587 DYVRKESDRZLZLJ-UGSOOPFHSA-N 330.311 1.788 0 1 EDAF CNC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 13443219 UQKVXJXELOCILO-FPMFFAJLSA-N 331.372 1.584 0 1 EDAF CC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2cnn(C)c2)CC[C@@]1(C)O 2356288984 NOBVJUGTAIDVAU-GUDVDZBRSA-N 342.443 1.623 0 1 EDAF CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 100578836 CQJOKEDFXCKMKD-UDTPNQRGSA-N 329.396 1.789 0 1 EDAF O=C1C[C@H](CCCO)C[C@@H]2[C@@H]3CCCN4CCC[C@H]([C@@H]34)[C@H](CO)N12 2356577502 FUKBEETUNBVJIO-IYUJOENBSA-N 336.476 1.231 0 1 EDAF Cc1[nH]cnc1CN1CCC[C@@H](CNC(=O)c2ccc(N)nc2)C1 67935407 CUDIXRFGOILHNR-ZDUSSCGKSA-N 328.420 1.337 0 1 EDAF CN1CCCN(C(=O)c2cc3nc(O)c4ccccc4n3n2)CC1 43119895 XGONRZNVOGGEMK-UHFFFAOYSA-N 325.372 1.366 0 1 EDAF O=C(CNc1nc(-c2cc(O)cc(O)c2)cs1)NC[C@H]1CCCO1 82193698 RKQUOTOFSZFURA-CYBMUJFWSA-N 349.412 1.928 0 1 EDAF NC(=O)c1cccc(CC(=O)N[C@@H]2COc3ncccc32)c1Cl 146604226 RJGBZTGTSWRBTH-GFCCVEGCSA-N 331.759 1.626 0 1 EDAF CNC[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C 95861509 XJHVRUWFSLOUIR-WOSRLPQWSA-N 335.448 1.192 0 1 EDAF CN(Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)c2ccccn2)C1 299851509 GQGODANECJTTAR-LJQANCHMSA-N 343.402 1.930 0 1 EDAF C=C1N=C2N=CNN2C(C)=C1[C@@]1(C)c2ccsc2CCN1C(N)=O 962717669 UUIRUAOFVHXTIH-MRXNPFEDSA-N 342.428 1.906 0 1 EDAF Cn1nccc1C(=O)NC[C@H]1Cc2cccc(-c3ncccn3)c2O1 12025649 LMJFDPXKWAEKLZ-CYBMUJFWSA-N 335.367 1.611 0 1 EDAF O=c1n(CCN2CCN(c3ccccc3)CC2)c(O)c2n1CCC2 169714892 GXHDXIGJFSRVPQ-UHFFFAOYSA-N 328.416 1.124 0 1 EDAF Cc1nc(CCc2ccc(C(=O)O)cc2)c(C(=O)O)c(C(=O)O)c1O 103241301 VJIHHWLYLHVKCJ-UHFFFAOYSA-N 345.307 1.975 0 1 EDAF O=C(NCc1ccc(F)cc1)c1nc(-c2ccccn2)[nH]c(=O)c1O 28644186 WRKSGPVYRPHZKM-UHFFFAOYSA-N 340.314 1.607 0 1 EDAF O=C(O)[C@@H]1C[C@@H]2C[C@@H](c3ccc(-c4nnn[nH]4)cc3)CC[C@@H]2CN1 34633876 SXLQOFYKBAOYAZ-XGUBFFRZSA-N 327.388 1.813 0 1 EDAF CN(C)CCCNC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2 19927379 JGZQYQKFPUXLEA-UHFFFAOYSA-N 329.400 1.335 0 1 EDAF biogenic CC(=O)OC1=C2/C(=C/[C@](C)(O)CC=C=C(C)C[C@@H]2OC(C)=O)OC1=O 238767472 DNJZYPRCBNYJEQ-SVRJDEHLSA-N 348.351 1.822 0 1 EDAF C[C@@H]1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@@]1(C)O2)[C@H]34 96903434 KOYQLXLYMDNSGL-DZHCQNFQSA-N 335.400 1.433 0 1 EDAF O=C(O)C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907726 VXRNUGHLEKMVAC-NDMJEZRESA-N 344.314 1.470 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401223 UFPTVRYXEAYVBF-GYKZECTJSA-N 344.411 1.937 0 1 EDAF CN(C)C(=O)COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587369479 IWPQYDCJZFXMRZ-UHFFFAOYSA-N 340.339 1.570 0 1 EDAF COc1cc(C2=C(c3cc[nH]c3)C(=O)NC2=O)cc(OC)c1OC 13681639 NSRCSPNAUNAFIF-UHFFFAOYSA-N 328.324 1.608 0 1 EDAF Cc1ccccc1OC(=O)c1ccc2c(c1)S(=O)(=O)NCN2C 169328555 KBMOQPDNKNZFFM-UHFFFAOYSA-N 332.381 1.900 0 1 EDAF O=C(O)CCCC(=O)Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O 1648813 FUYMQVSRCVCZBO-UHFFFAOYSA-N 338.751 1.141 0 1 EDAF Cc1ccnc(NCCNC(=O)c2ccccc2NCC(=O)O)c1 55385768 IPAVYYLVWZEJPK-UHFFFAOYSA-N 328.372 1.728 0 1 EDAF COc1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1 53314709 PCKCXNYUARJIGR-UHFFFAOYSA-N 325.376 1.515 0 1 EDAF CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@H](CCN2CCNCC2)C1 2356314411 IDBBZDPUXCAXKP-LSDHHAIUSA-N 339.480 1.267 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356691937 BQBJPUJMIOEUKT-QKPAOTATSA-N 337.416 1.581 0 1 EDAF CN(C)c1cccc(-c2cc(N3CCC(C(N)=O)CC3)ncn2)c1 66129436 KSZHQDISMFSSRH-UHFFFAOYSA-N 325.416 1.911 0 1 EDAF O=C([C@H]1C[C@H](Oc2cccnc2)CN1)N1CCCN(C2CCC2)CC1 49089434 RERRXUVPEQPPCS-ZWKOTPCHSA-N 344.459 1.278 0 1 EDAF CSCCc1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 82231590 GWFYUFFWIOAKJS-NSHDSACASA-N 334.445 1.432 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@@H]1CC[C@H](O)C1 140046766 DWGMRYYJRVOZFN-NEPJUHHUSA-N 340.387 1.169 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)C1CCCCC1 618012916 GKUFCVHAZNRASZ-JCKWVBRZSA-N 344.459 1.986 0 1 EDAF CC(C)C[C@@H]1C(=O)N([C@H](C(=O)O)[C@H](C)O)C(=O)[C@H]1c1ccc(O)cc1 473197565 BWHFMRPEUIYDIE-HJPIBITLSA-N 349.383 1.341 0 1 EDAF O=S(=O)(c1cccc(O)c1)N1CCN(c2cccc(O)c2)CC1 653798091 PAZBRJRRVKCVCW-UHFFFAOYSA-N 334.397 1.609 0 1 EDAF Nc1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1CC(=O)O 587250954 UOUQJQYOUFFCRY-UHFFFAOYSA-N 333.398 1.807 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2c(O)ncnc2[nH]1)C[C@@H]1CCCO1 587197124 JIOFJUOYHJJIEJ-JTQLQIEISA-N 349.391 1.975 0 1 EDAF N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@H]1c1ccccc1F 587153749 BUJZOWCGSNVBAE-MEDUHNTESA-N 346.387 1.691 0 1 EDAF COc1cc2c3c(c1)O[C@@](C(=O)O)([C@@H](C)/C=C/C(=O)O)[C@@H](C2)C3=O 587449404 JMFANLBSUNMWLN-OPZNBEHJSA-N 332.308 1.543 0 1 EDAF CCn1cc(Br)c(Cc2nc3c(O)nc(O)nc3[nH]2)n1 587001531 ZKKXOMMCWWHXDN-UHFFFAOYSA-N 339.153 1.334 0 1 EDAF N[C@@H](N=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966530 HHOJLGVCLAJSLF-LBPRGKRZSA-N 332.345 1.780 0 1 EDAF O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H]1CCOC1 11870627 IOIHFFSFZFLAIF-KBPBESRZSA-N 325.368 1.600 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1 2356286896 AZPOASJDRNAJFN-TWMKSMIVSA-N 328.416 1.001 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccccc2C)n1 2356289419 VOBJXHAYIVSVKQ-MTQWCTHYSA-N 341.455 1.784 0 1 EDAF C[C@H]1[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O 26401692 OKYXNOPGSPOEQP-HZMBPMFUSA-N 343.355 1.285 0 1 EDAF CCN1CCCNC(=O)c2cc(Cl)c(N)cc2OCCOCC1 29340135 XVYMPLWZBYVRPM-UHFFFAOYSA-N 341.839 1.773 0 1 EDAF C[C@@H]1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@@H](O)C3=O 2356616854 INMHMUJJQQJPPB-NRGQZJGNSA-N 346.423 1.552 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@H](C(=O)O)[C@H](C)O)O[C@H](C(C)(C)O)C3 2356841498 NJJMCYAJKFIKLG-UVBJJODRSA-N 347.411 1.771 0 1 EDAF O=C1/C(=C/c2cccs2)N=C(S)N1CN1CCC[C@@H](CO)C1 33493192 VJUNXPAQVWNAFR-NUBYWOLOSA-N 337.470 1.879 0 1 EDAF C[S@@](=O)/C=C/C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 35086367 YIMIJWXCYXPRAS-NIGCPOJHSA-N 332.425 1.657 0 1 EDAF COc1cc(O)c2c(c1)O[C@H]1COc3c(O)cccc3[C@@]1(O)C2=O 13404495 ZXZFBFOIMQWFPM-GUYCJALGSA-N 330.292 1.330 0 1 EDAF biogenic C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960178 GGYMGUAMSXCZMJ-ZAPJKBGESA-N 348.436 1.426 0 1 EDAF in-vitro CCOC(=O)C[C@H](C)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203715 PLRGZKMORMPSOC-JSGCOSHPSA-N 349.435 1.253 0 1 EDAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(CC2CC2)C1 95865532 VBWSXOPVXBUGPE-MRXNPFEDSA-N 341.455 1.787 0 1 EDAF COc1c2c(cc3c1[C@H](O)N1CC[C@]34C=C[C@H](OC)C[C@@H]14)OCO2 238787852 QCBISXLFMLFSEN-KLPXWINUSA-N 331.368 1.715 0 1 EDAF CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95908015 GTWYPIFYOHIWKX-RBSFLKMASA-N 341.452 1.005 0 1 EDAF CCOC(=O)C[C@H](C(=O)OCC)c1cc2c(O)nc(O)nc2nc1C 587559948 QLZVSCRBQRRHFN-JTQLQIEISA-N 349.343 1.344 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3ncnc(Cl)c3[nH]2)o1 586931515 WCFRPKRAHYRUGG-UHFFFAOYSA-N 327.753 1.517 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(C[C@@H](O)CO)N1 587828062 REZAYWBCMSBQRA-PJCOJXEDSA-N 348.212 1.053 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586888708 XLBOYPXFQOFMIJ-VWYCJHECSA-N 331.397 1.849 0 1 EDAF COC(=O)[C@@H]1Sc2cc(=O)n(-c3ccc(Cl)cc3)nc2C1=O 957868988 KKKTUOFCGMUUPD-CYBMUJFWSA-N 336.756 1.716 0 1 EDAF CCc1nccnc1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963522640 FXXWXZRKUFSYQN-KSSFIOAISA-N 327.384 1.915 0 1 EDAF COc1cccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 13517136 UIEIXODWPYQDNI-PTABEBQSSA-N 345.351 1.375 0 1 EDAF CSCCNC(=O)C[C@@H]1C(=O)NCCN1CC1CCCCC1 14969346 YBLDHOJOGGSINC-CQSZACIVSA-N 327.494 1.236 0 1 EDAF COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 169361194 ZPZCRHNAIUYXKE-AYYATWNNSA-N 338.363 1.393 0 1 EDAF O=C1CC[C@H](C(=O)Nc2n[nH]c(-c3cccc4ccccc34)n2)NN1 207486931 GUFDPLFYGGJGKX-CYBMUJFWSA-N 336.355 1.347 0 1 EDAF Nc1c(O)nc(O)nc1C(=O)N[C@H]1CC[C@@H](c2ccccc2)CC1 1857557343 VNXYLTMKFGULNK-TXEJJXNPSA-N 328.372 1.926 0 1 EDAF CNC(=N)NC(=O)Nc1nc(Cc2ccc3c(c2)OCO3)cn1C 1857656722 UWCAAKSJPAYJFU-UHFFFAOYSA-N 330.348 1.015 0 1 EDAF O=C1C=C[C@@H]2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@H]25)C[C@H]3CCO 2356377756 KZKMFUPXPDGVQB-UKJQBEKQSA-N 336.435 1.932 0 1 EDAF NC(=O)c1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(C3CCC3)CC2)cc1 113833898 VCQZCDSEWSFTPO-IRXDYDNUSA-N 327.428 1.586 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCOC[C@@H]2C1 28756438 IRWGUJLUNSNGHC-MNOVXSKESA-N 339.823 1.524 0 1 EDAF CCOC(=O)c1c(C)nsc1NC(=O)[C@]1(C)CCN1C(=O)CC 61905222 OGQQRSUJWJNOPR-HNNXBMFYSA-N 339.417 1.968 0 3 EDAF CCC=C1NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356424065 IJOMOOCLEPIMNQ-ZDUSSCGKSA-N 326.356 1.084 0 1 EDAF CCn1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)n1 29485962 YAPYJHPSDAHFQN-UHFFFAOYSA-N 340.364 1.737 0 1 EDAF O=C(O)[C@](Br)(Cc1cnc2ccccn12)P(=O)(O)O 72118245 GTBITWXVDWEVJW-JTQLQIEISA-N 349.077 1.230 0 1 EDAF CC(=O)N1CCN([C@H](c2ccccc2)c2nnnn2C(C)(C)C)CC1 199216421 WFOLTSYOQNMDHB-MRXNPFEDSA-N 342.447 1.682 0 3 EDAF Cc1nc(CN2C[C@@H]3C[C@H](C(=O)NCC4CC4)N(C)[C@H]3C2)cs1 299841657 AEXXHNGGHBEPAV-IMJJTQAJSA-N 334.489 1.482 0 1 EDAF c1cc(CN2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@@H]32)ccn1 299843312 QLARUQPLGDAGMO-FHWLQOOXSA-N 331.460 1.926 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1 587971068 SBXRRUYYYYQAOG-KVSKUHBBSA-N 343.108 1.963 0 1 EDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(N)=O 587868059 UHVPGZSPQKSAEG-UHFFFAOYSA-N 342.277 1.878 0 1 EDAF Cc1cc2c(cc1O)[C@@](C[C@H](C)N)(c1ccco1)N[C@H](C(=O)O)C2 963511796 VDEFZVNWTUIBEB-MIUNTBIASA-N 330.384 1.873 0 1 EDAF COC(=O)CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O 1772631536 CEXZUDXEKIUCCN-UHFFFAOYSA-N 340.379 1.931 0 1 EDAF Cc1ccc([C@@H]2CNN=C2S(=O)(=O)Cc2nnc(N)s2)cc1 1772620945 JCCFIEOLJHEUGG-JTQLQIEISA-N 337.430 1.044 0 1 EDAF CN(C)C[C@H]1COc2ccc3nc4n(c3c2C1)C[C@@H](CN(C)C)CN4 13675196 FIPRRHYNEZXZGC-UONOGXRCSA-N 343.475 1.752 0 1 EDAF Nc1nccc(OCCCNC[C@H]2CCc3ccc(O)cc3O2)n1 13775935 FZGKVKJMAJFNHI-CQSZACIVSA-N 330.388 1.517 0 1 EDAF COc1cc(C[C@H](O)[C@H](O)Cc2ccc(O)c(OC)c2)ccc1O 2356336518 OEQIZINHSBTLBQ-IYBDPMFKSA-N 334.368 1.622 0 1 EDAF COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1 3814963 CVKTUICDKSUYDI-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF CCc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@@H](N)C3)c(C)c12 6425598 RUSVIBDPIABXDY-LLVKDONJSA-N 333.363 1.545 0 1 EDAF Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(N)n23)cc1 117573493 XYRZFBLTEXIPDD-UHFFFAOYSA-N 327.369 1.812 0 1 EDAF CC(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1cccnc1)c1ccccc1O2 2356754227 OLLBDYYEPUSMNI-WBVHZDCISA-N 337.379 1.997 0 1 EDAF COc1cc(OC)c2c(=O)cc(C)oc2c1[C@@H](O)[C@@H](O)C(C)(C)O 13327946 GTZHXOCRVWBOOO-GDBMZVCRSA-N 338.356 1.284 0 1 EDAF biogenic O=C(C[S@](=O)C1c2ccccc2-c2ccccc21)N1CCNCC1 84671232 SIPMFBTYXQUVLF-XMMPIXPASA-N 340.448 1.937 0 1 EDAF NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O 49054053 RPNGWUUSNBCZHE-LBPRGKRZSA-N 326.308 1.155 0 1 EDAF O=C(CNc1nc(-c2cc(O)cc(O)c2)cs1)NC[C@@H]1CCCO1 82193692 RKQUOTOFSZFURA-ZDUSSCGKSA-N 349.412 1.928 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCCc1ccccc1 195365748 HHANHDMIUFEDEW-LMSBXDPUSA-N 338.407 1.543 0 1 EDAF CNC(=S)NC[C@@H]1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 220644602 NWADECSPEHIMSM-GFCCVEGCSA-N 347.400 1.464 0 1 EDAF O=C(CN1CCN(c2ccc(F)cn2)CC1)c1cnn2ccccc12 96258494 SHXRSSWYCNXYBM-UHFFFAOYSA-N 339.374 1.873 0 1 EDAF CO[C@H]1C[C@@H]2c3cc4c(cc3C(=O)N(C)[C@H]2[C@H](OC)[C@@H]1OC)OCO4 96909474 SLJNHLUEKNYUSF-XHLKGYDDSA-N 349.383 1.402 0 1 EDAF CC(C)(CCS(=O)(=O)CCCC[C@H](O)CO)N(Cl)Cl 96933034 YAQZSIZPDCPDHQ-JTQLQIEISA-N 336.281 1.703 0 1 EDAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C 96892592 VQBCCPOLJOUJOP-SWLSCSKDSA-N 335.425 1.883 0 3 EDAF COCCN1CCO[C@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1 299843580 ULMYZLXRKGBFIO-MSOLQXFVSA-N 347.459 1.565 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)[C@H]2CO[C@H]1C[C@@H](C(=O)O)C2 962930157 KNKHLPUIZCHWNE-QMYADUOMSA-N 344.411 1.239 0 1 EDAF COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3n2)c1 5889007 VFVUSRHPUOYRCK-UHFFFAOYSA-N 326.360 1.387 0 1 EDAF COc1cccc(CN2CCN(Cc3ccon3)C[C@@H]2CCO)c1 19229459 POCRBDYXSXNIKI-KRWDZBQOSA-N 331.416 1.752 0 3 EDAF CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 10703 UAYYWDWWESZIPA-UHFFFAOYSA-N 331.347 1.711 0 1 EDAF COc1ccc2c(c1)[n+]([O-])c(NCCN1[C@@H](C)CCC[C@H]1C)n[n+]2[O-] 101431680 AXLDLFDNARVZKZ-BETUJISGSA-N 347.419 1.185 0 1 EDAF C[C@]12C(=O)O[C@@H]3C[C@@H]4[C@@H]5OC(=O)C=C5CC[C@H]4[C@@]4(CC[C@@]1(O)OC4)[C@H]32 2356336150 HBULZWGUSKUARX-QPISLTICSA-N 346.379 1.315 0 1 EDAF COc1ccccc1OC[C@H]1SCCN1C(=O)COC(C)=O 27562108 XWRJIIVUYJZKBZ-OAHLLOKOSA-N 325.386 1.539 0 1 EDAF COc1cc(C(=N)N)ccc1OCOc1ccc(C(=N)N)cc1OC 27524730 CCZQZJSSUWFJMB-UHFFFAOYSA-N 344.371 1.687 0 1 EDAF O=C(O)CNS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 29342818 LROUMXQOESHYQA-UHFFFAOYSA-N 348.380 1.231 0 1 EDAF COc1ccc2c(c1)n(O)c(NCCN1[C@H](C)CCC[C@H]1C)n[n+]2=O 28867272 HZJZPYSSRPZCCS-CHWSQXEVSA-N 348.427 1.872 0 1 EDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]4(CCN3[C@@H]1O)[C@@H](O)C2 2356469194 DDRPBINPMJTOIF-XCZYSYLCSA-N 328.456 1.946 0 1 EDAF CC=C1CN2CC[C@]3(O)c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@H]43 2356656301 IRQPOCSSDBXPGE-OFDCYSCDSA-N 340.423 1.659 0 1 EDAF NC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)NCC2CC2)O3)c1 61902298 ORXVNGKEHXGEMA-INIZCTEOSA-N 337.379 1.677 0 3 EDAF O=C1CC[C@@H](N2C(=O)c3ccc(-c4ccccc4)cc3C2=O)C(=O)N1 45358678 YKPRLSWMWNNOOC-OAHLLOKOSA-N 334.331 1.755 0 1 EDAF O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1C[C@@H]1CCCO1 16041441 ZDVIUYCBJXVZSX-YVEFUNNKSA-N 339.395 1.442 0 1 EDAF biogenic CCNc1nc(N2CCN(C)CC2)nc2cc(OC)c(OC)cc12 82131311 UFNROTJZNKLYIN-UHFFFAOYSA-N 331.420 1.831 0 1 EDAF Cn1cc(-c2cnc3nnn(Cc4cc5[nH]ncc5s4)c3n2)cn1 144838608 LHOBRKZKLMMCMG-UHFFFAOYSA-N 337.372 1.608 0 1 EDAF C[C@@H]1CN(C)C(=O)c2ccccc2O[C@@H]1CN(C)S(C)(=O)=O 95662406 MWXQLBGMJXTGDY-BXUZGUMPSA-N 326.418 1.047 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CN(C)N[C@@H]1C(F)(F)F)O2 587383847 WRXGKNMZBJWLON-IUPBHXKESA-N 329.322 1.908 0 1 EDAF Cc1nn(C)c(N)c1[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240882 ZQCIZEUKFLEEQK-GDBMZVCRSA-N 337.383 1.547 0 1 EDAF COc1ccc(C(=O)N2CCN(CCOc3cccnc3)CC2)cc1 206982193 VOKCKVQKMXVJNW-UHFFFAOYSA-N 341.411 1.927 0 1 EDAF CCCCN=c1[nH]c(=N)[nH]c(Cl)c1I 1857616976 WCODUBHRJOXMBL-UHFFFAOYSA-N 326.569 1.781 0 1 EDAF N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)cc1 1772584658 ADDAWMCIURABAX-NSHDSACASA-N 342.321 1.140 0 1 EDAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NS(=O)(=O)C(F)(F)F 206394167 ZXGQUBMXAFNTDW-ZETCQYMHSA-N 346.327 1.352 0 3 EDAF O=C1N=c2c(Cl)cccc2=C1NNC(=S)Nc1cccc(F)c1 207740170 AJJFWFINUMZFLG-UHFFFAOYSA-N 348.790 1.238 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccncc3)[C@@H]2O)cc1 2356320710 DZGCLABWJITLAK-FGTMMUONSA-N 341.411 1.038 0 1 EDAF COC(=O)C1=CCC[C@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O 2356378184 ZALUTFUTOCLYRF-PXAZEXFGSA-N 332.308 1.690 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@H]1O)Nc1ccccc1 2356287922 SEELGWZNYHCZKQ-IXDOHACOSA-N 342.399 1.121 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(C)o3)[C@H](O)[C@H]2O)n1 2356294210 NURQLQMRJKWTAF-IKICRFKJSA-N 332.400 1.570 0 1 EDAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)CCC(=O)O)C2 2356389269 OLSVYDVHGLFFSP-CYBMUJFWSA-N 332.356 1.917 0 1 EDAF O=C(NC1CC1)c1nc2n(Cc3ccccc3Cl)[nH]nc-2c(=O)n1 103743367 UHEWPGRYPWKCDC-UHFFFAOYSA-N 344.762 1.060 0 3 EDAF Cc1cc2nc(S(=O)(=O)Nc3cc(F)ccc3F)nn2c(C)n1 103211205 YWMBHCPNDXWVMZ-UHFFFAOYSA-N 339.327 1.820 0 1 EDAF COCCNC(=O)[C@@H]1CCCN(C(=O)c2ccnc(Cl)c2)CC1 61927883 HKZOIPORGHZKOE-GFCCVEGCSA-N 339.823 1.740 0 3 EDAF O=C(NC1CC1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61925601 CJGCYLGSHMWOOF-YNEHKIRRSA-N 334.397 1.372 0 3 EDAF CCOC(=O)c1c(N2CCN(C)CC2)c2ccc(C)nc2[nH]c1=O 26383765 DGNCCTISKNOGRY-UHFFFAOYSA-N 330.388 1.160 0 1 EDAF CN1C[C@H]2COCCN2C2(C1)CN(C(=O)Nc1ccc(F)cc1)C2 2356619440 GRIZDADJWCGMRC-HNNXBMFYSA-N 334.395 1.058 0 1 EDAF C[C@@H]1C(=O)N=C(O)N(COCCO)[C@H]1Sc1cccc(O)c1 28104837 HGPXRRILPDDRSZ-RNCFNFMXSA-N 326.374 1.169 0 1 EDAF COc1cccc(OC)c1-c1cc(N2CCN(C)CC2)nc(N)n1 40955499 ZZZTWOYMZWGFCS-UHFFFAOYSA-N 329.404 1.495 0 1 EDAF C[C@@H]1CN([C@H](C(=O)NC[C@H]2N=Cc3cncnc32)c2ccccc2)C1=O 49817620 CISZNRGMFOAWIA-VMGRFDJRSA-N 349.394 1.286 0 1 EDAF CCO[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 238752305 KUFPZVJSFSQILK-IRGWDELNSA-N 334.409 1.069 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586892433 SGHKIGSLOLJNHN-GJZGRUSLSA-N 328.324 1.621 0 1 EDAF COc1cc(-c2nc3c(O)nc(N)nc3[nH]2)nn1-c1ccccc1F 587155044 ADOMOBLAJVVTJT-UHFFFAOYSA-N 341.306 1.641 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586892432 SGHKIGSLOLJNHN-CABCVRRESA-N 328.324 1.621 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCc2cc(F)cc(F)c2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582181 QBGANADCEQEROB-ZNLHFFCSSA-N 345.273 1.075 0 1 EDAF Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1F 1857606194 QAKRVMVAMJCGPU-CYBMUJFWSA-N 327.363 1.820 0 1 EDAF CC[C@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@H]24)[C@H](O)[C@H]31 2356331344 WYDZMORYICOMBG-LYMGMJPHSA-N 328.456 1.502 0 1 EDAF O=C1CN(C(=O)c2ccc(F)cc2)C[C@@H](O)CN1Cc1cccs1 105846180 YULSCWLZOZBGNC-AWEZNQCLSA-N 348.399 1.733 0 1 EDAF CCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O 29037269 PAZHIGAJOKRYPV-UHFFFAOYSA-N 336.355 1.345 0 1 EDAF CC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2cnn(C)c2)CC[C@@]1(C)O 2356288985 NOBVJUGTAIDVAU-IPMKNSEASA-N 342.443 1.623 0 1 EDAF Cc1c(C(=O)NCc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 102178385 LSHUFYKQELIBQZ-UHFFFAOYSA-N 343.770 1.998 0 1 EDAF CCc1cn([C@@H]2O[C@H](C(=O)OC)C[C@@H](O)[C@@H]2O)c2cccc(OC)c12 2356786879 SURBPXHMQDMAKC-NQZOLGFYSA-N 349.383 1.395 0 1 EDAF Nc1c(C(=O)N2CC(F)(F)C2)nnc2c(-c3ncccn3)cccc12 66259859 HHYUSUUTUGHJQB-UHFFFAOYSA-N 342.309 1.760 0 1 EDAF COC(=O)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082522 ZZQCPFIMHSOOFR-AWEZNQCLSA-N 346.339 1.998 0 1 EDAF CN(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)c1ccccc1 84653470 ATCSLCCHSDEMKE-INIZCTEOSA-N 327.384 1.903 0 1 EDAF COc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)[nH]c2c1 84759375 VFCLJXXMYKIMJJ-UHFFFAOYSA-N 341.371 1.082 0 1 EDAF C[C@@]12CC=C3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)[C@@H]3O 473123477 LRJJWHNBXAUSGE-HTCGWAMISA-N 346.423 1.674 0 1 EDAF CN(C)C(=O)Cc1nc2cccc(I)c2[nH]1 587197923 XPQQLDTXRZIOEY-UHFFFAOYSA-N 329.141 1.798 0 1 EDAF N[C@H](c1nc2ccc(S(N)(=O)=O)cc2[nH]1)c1ccc(F)cc1F 587151204 RAEHEOOSTWLPKZ-ZDUSSCGKSA-N 338.339 1.537 0 1 EDAF O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F 16052877 CXBHMSHVCKEEGW-UHFFFAOYSA-N 349.341 1.422 0 1 EDAF in-vitro CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 85791 KFZJQFDEIOYMBO-ZROIDTBISA-N 346.412 1.235 0 1 EDAF Cc1cc(N(C)C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1 29470327 ZVVRDGUMXHPHOI-UHFFFAOYSA-N 349.368 1.507 0 1 EDAF COc1ccccc1OC[C@H](O)CN1CCC2(CC1)CNC(=O)O2 28760670 OAYWXPDKMZAXSF-CYBMUJFWSA-N 336.388 1.009 0 1 EDAF CO[C@@H](C(=O)NCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1 45389794 SUDFBASSCNETJY-HNNXBMFYSA-N 343.335 1.622 0 1 EDAF CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95904281 OBEUGXKLALYBFY-ARFHVFGLSA-N 336.436 1.055 0 1 EDAF O=C(O)C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907502 HAYIOODQFQVPHT-NDMJEZRESA-N 342.298 1.246 0 1 EDAF CCN1C(=O)N(CCC(C)C)C2(CCN(CCCO)CC2)C1=O 473097170 DCDPLHTVQRRTRB-UHFFFAOYSA-N 325.453 1.534 0 1 EDAF CS(=O)(=O)N1CC[C@H]([C@H]2Cc3nc(O)c4ccccc4c3CO2)C1 653767987 VEQPFKCEWHLXQF-MEDUHNTESA-N 348.424 1.663 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)[C@H]2C=C[C@H]1C[C@H]2C(=O)O 962930803 ZBXXHINRCBZMLG-QCUYGVNKSA-N 326.396 1.636 0 1 EDAF COc1ccc(COC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)cc1OC 19720683 YCABBZUPELOSAW-DZKIICNBSA-N 339.432 1.691 0 1 EDAF COCCNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1 1857537767 BGGSTNHPCNTNBR-UHFFFAOYSA-O 332.380 1.101 0 1 EDAF C[C@@H](O)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13 1857753552 JQEZXXRPUSQBOK-DTLDTKOVSA-N 334.368 1.210 0 1 EDAF CNC(=O)C(C)(C)N1CCC[C@@H]1C(=O)N1CCc2ccccc2C1 2356289974 FNEBYWRSDWNVPA-MRXNPFEDSA-N 329.444 1.560 0 1 EDAF COCCOc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2 29563209 AEQAPJCADMGBFW-UHFFFAOYSA-N 329.404 1.615 0 1 EDAF CNc1cccc2c1C(=O)[C@@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@@H]1C2 2356323869 FRHIEXGDYQMFJP-MLGOLLRUSA-N 342.395 1.826 0 1 EDAF C[S@](=O)c1ccc(C[C@@]2(O)c3ccccc3C3=NCCN32)cc1 28954081 GJUFSFYCNCEYEP-WZONZLPQSA-N 326.421 1.888 0 1 EDAF CC1=c2ccc3c(c2=CN2CCc4cc5c(cc4[C]12)OCO5)OCO3 2356849066 HBUOHRWHCCNZGV-UHFFFAOYSA-N 334.351 1.505 0 1 EDAF C=CCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2110740 DUHKNDMUWYKSBN-LJQANCHMSA-N 339.395 1.805 0 1 EDAF biogenic C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NC[C@@H](C)O 82219269 WRQZGFJSRLAPIL-GBXOXIFSSA-N 326.437 1.236 0 1 EDAF O=C1NC(=O)[C@](CN2C[C@@H]3CCCCN3C2=O)(c2ccc(F)cc2)N1 49050521 UKGIAXIYHPXKEB-GUYCJALGSA-N 346.362 1.151 0 1 EDAF CNC(=O)[C@@H](c1csnn1)[S@](=O)Cc1ccc(Cl)cc1 40584433 UROYJZGXBZJGHT-GIPWTMENSA-N 329.834 1.928 0 1 EDAF COc1cc(C(=O)NC(=O)c2ccccc2O)cc(OC)c1OC 84714119 KZHLAWOZSVYONZ-UHFFFAOYSA-N 331.324 1.988 0 1 EDAF COC1=C(O)C=C2C(=O)Oc3c(OC)c(O)cc4c3[C@H]2[C@@H]1OC4=O 238773127 WLSLSHYMTUVYSP-ZANVPECISA-N 332.264 1.298 0 1 EDAF CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95677858 TWVDNKQJDYICCW-DZKIICNBSA-N 336.436 1.226 0 1 EDAF COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(OC)cc3)[C@@H]12 653794077 HUGPXGORPFOUHI-KYEXWDHISA-N 333.340 1.396 0 1 EDAF CCOC(=O)C[C@@H](C(=O)CC)c1nc2nc(O)nc(O)c2cc1C 587559481 IYRZQZNMIMTLPB-VIFPVBQESA-N 333.344 1.760 0 1 EDAF COC1=COC(C(=O)O)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455171 KCVSGTQXWJYRNR-BMLIUANNSA-N 330.292 1.668 0 1 EDAF COc1ccc(C=O)c2cc(-c3nc4c(O)nc(N)nc4[nH]3)oc12 586902636 AXLQCYFIPNOCPJ-UHFFFAOYSA-N 325.284 1.875 0 1 EDAF COc1cccc2c3c(cnc12)CCN[C@]31CCN(CC(=O)O)C1 963070430 URNLPQDCTHXSSL-SFHVURJKSA-N 327.384 1.375 0 1 EDAF CC(C)[C@H](CO)NCc1nc(-c2cnc(N(C)C)nc2)ccc1F 204414188 GOPGPADBGLPZON-INIZCTEOSA-N 333.411 1.850 0 1 EDAF NCC(=O)NC[C@@H]1C[C@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29127833 WRXKFTMLELOBNB-UWJYYQICSA-N 349.434 1.609 0 1 EDAF COC(=O)c1ccc(CC[C@@H]2Cc3c(N)nc(N)nc3NC2=O)cc1 27108814 VKQDAELHIGLDQV-LLVKDONJSA-N 341.371 1.171 0 1 EDAF NC(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O 27524646 HWLYALMYINECIE-DTZQCDIJSA-N 339.388 1.080 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCOC[C@@H]2C1 28756440 IRWGUJLUNSNGHC-QWRGUYRKSA-N 339.823 1.524 0 1 EDAF Cn1cnc2cc(-c3ccc(C4(N)CC4)nc3)nc(NC3CC3)c2c1=O 115627024 BMETZDBOFHTNSD-UHFFFAOYSA-N 348.410 1.913 0 1 EDAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(=CC)CO)[C@@H]12 2356556574 GOENJWUGVSLZDQ-CVEARBPZSA-N 335.400 1.361 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 29239245 JEMZCESXHFWXQC-RYOPSQJVSA-N 329.396 1.294 0 1 EDAF CO[C@@H]1C=CC2=CCN3C(=O)C(=O)c4cc5c(cc4[C@]23C1)OCO5 15203892 QYDKZFIIDLSXCP-ZMZPIMSZSA-N 325.320 1.550 0 1 EDAF biogenic COCCCNc1ncc(C(=O)NCCOC)c(-c2ccccc2)n1 82133714 YPKAFOCSIGWFAL-UHFFFAOYSA-N 344.415 1.968 0 1 EDAF CC(C)COC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473131305 OGIIEMDRGWOAOJ-UHFFFAOYSA-N 328.133 1.299 0 1 EDAF Oc1cccc(N=c2[nH]c(=NCCc3cnc[nH]3)[nH]c3[nH]cnc23)c1 473122435 JASWHCDBIHTHFM-UHFFFAOYSA-N 336.359 1.024 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3ccc(Br)c(F)c3[nH]2)[C@H]1C(=O)O 587971069 SBXRRUYYYYQAOG-POBXSPIYSA-N 343.108 1.963 0 1 EDAF COC(=O)/C(=C\N(C)C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430587 VWYWMQCRMBZYEP-IVOZOPQISA-N 331.368 1.820 0 1 EDAF Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1CCN1CCOCC1 957984465 RLUFISRVTAQUSL-UHFFFAOYSA-N 327.388 1.651 0 1 EDAF COCn1cc([C@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)nn1 962640502 WOCYGFPYYVRCLN-ZBEGNZNMSA-N 332.404 1.865 0 1 EDAF CNC(=O)c1nc(-c2ccc(C)c(Br)c2)nc(O)c1O 1857641957 IGNYJXOWEVRHCW-UHFFFAOYSA-N 338.161 1.985 0 1 EDAF O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@@H]2[C@H](O)C=C[C@H](O)[C@H]12 13433740 LLKZNSIXLPVPBZ-MQRGZFNUSA-N 336.343 1.970 0 1 EDAF biogenic COc1ccc([C@@](C)(O)Cn2cc[nH]c2=O)cc1O[C@@H]1CCOC1 13438925 ZXQQYCBSDUCBIN-DYVFJYSZSA-N 334.372 1.260 0 1 EDAF CCOC(=O)NC[C@@]1(C(=O)OC)CC(=O)N(C)[C@@H]1c1ccccc1 203469974 BGJDAWGKJYCQCN-PBHICJAKSA-N 334.372 1.495 0 3 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc2ncccc2c1 4168423 OXFAUNBEYLXQFP-WVMBZCLNSA-N 347.374 1.980 0 1 EDAF COc1ccccc1CNC(=O)Cn1ncc2ccsc2c1=O 6804617 PGJBDVGIPHNQQV-UHFFFAOYSA-N 329.381 1.783 0 1 EDAF NC(=O)[C@H](CO)NCc1ccc(OCc2ccc(Cl)cc2)cc1 28711475 NKJUZCSUSIWWQG-INIZCTEOSA-N 334.803 1.855 0 1 EDAF in-vivo N[C@H](Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 69487726 XTAAZLUPRFLSQQ-OAHLLOKOSA-N 328.368 1.906 0 1 EDAF endogenous,in-vitro Cn1ccnc1CN1C[C@@H](F)[C@H](OCc2nc3cccnc3[nH]2)C1 2356489254 QDCSVEAQYBLUFF-DGCLKSJQSA-N 330.367 1.431 0 1 EDAF CN1C(=O)[C@H]2[C@@H](c3cccc(Br)c3)N(C)O[C@H]2C1=O 28647544 VYNILNDXHRXESN-HBNTYKKESA-N 325.162 1.351 0 1 EDAF O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356316816 RHBOXMGZFDARKS-RGDJUOJXSA-N 341.820 1.414 0 1 EDAF COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@H](C(=O)O)[C@H]([C@@H](C2)N13)N4C 22870905 VOUMVHRRAVBACH-RFYYLXGVSA-N 330.384 1.106 0 1 EDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=O)N3CCCC3)[C@H](C)[C@H]12 29396699 MQSUGCDYDXJXFL-ZYUZMQFOSA-N 340.401 1.089 0 1 EDAF CO[C@@H]1C(=O)CC[C@]2(O)CS[C@H](CC=C(C)C)[C@@](C)(O)[C@@]12O 2356572737 MLVINQDIVHYGRR-SUJAAXHWSA-N 330.446 1.049 0 1 EDAF COc1cc2c(cc1O)[C@@H]1C=c3ccc(O)c(OC)c3=CN1CC2 2356866269 VNBLQROLZPVTJF-HNNXBMFYSA-N 325.364 1.247 0 1 EDAF CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C[S@@](=O)CC(N)=O)C1 36271519 KWTQOCIUBIQPRT-UPBLURMWSA-N 328.865 1.609 0 1 EDAF O=C1C[C@H](c2ccccc2)N2CCCN(CCCCNCCCN1)C2 19332761 KQLFDGHDSKMUTK-LJQANCHMSA-N 344.503 1.973 0 1 EDAF biogenic COc1cc(C(F)F)cc(OC)c1OC(=O)[C@@H](N)CCC(=O)O 87722738 OMRVNOYKYWFUOD-QMMMGPOBSA-N 333.287 1.739 0 1 EDAF S=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@H]1C[C@H]2C=C[C@H]1C2 195458282 NMEJFMNHQTZJIT-AJSWTNHPSA-N 336.530 1.983 0 1 EDAF CCCCNC[C@@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O 96908372 VSZHDNOFUBICHL-TZMCWYRMSA-N 337.416 1.926 0 1 EDAF O=C([C@H]1CCO[C@H]2CCN(CC3CCOCC3)C[C@H]21)N1CCCO1 299842721 JIHDJDKAXSWMBH-ULQDDVLXSA-N 338.448 1.304 0 1 EDAF CN1CCN(c2nc(/C=C/c3cccc(Cl)c3)nc(=N)[nH]2)CC1 473155091 PATVLDHTCBKUPZ-AATRIKPKSA-N 330.823 1.860 0 1 EDAF CN(C)CCN(C)c1cc(N2CCN(c3ccccn3)CC2)ncn1 299851719 JAIDKPUOVZALTF-UHFFFAOYSA-N 341.463 1.196 0 1 EDAF O=C(O)[C@@]12CCCN(Cc3ccoc3)C[C@@H]1CN(c1ncccn1)C2 299843182 NXJWAQASWGDIHW-CRAIPNDOSA-N 342.399 1.873 0 1 EDAF NS(=O)(=O)c1ccc(-c2c(Oc3ccccc3)no[n+]2[O-])cc1 299840013 UPQVDZZNSGCDKP-UHFFFAOYSA-N 333.325 1.415 0 1 EDAF C[C@]1(c2nc3c(O)nc(N)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174164 NIOUIDHSFLIUET-OAHLLOKOSA-N 329.291 1.408 0 1 EDAF Cc1c(-c2nc3nc(N)ncc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029693 SGUKEJOZMPDNGQ-UHFFFAOYSA-N 339.384 2.085 0 1 EDAF CCc1cc(O)nc(SCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)n1 586966269 DBHZFJRQSPITQJ-UHFFFAOYSA-N 337.796 1.721 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2ccc(Br)cc2[nH]1 586931115 WCZVQIHCDBZNSB-UHFFFAOYSA-N 332.223 1.759 0 1 EDAF COC(=O)[C@@]1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21 1772606423 FJEAGJSMLOQFME-GVDZOUCFSA-N 343.335 1.559 0 1 EDAF COC(=O)c1cccc(CCCn2cnc3c2NC=NC[C@H]3O)c1 13807714 SREMDAXPDXNKPJ-CQSZACIVSA-N 328.372 1.790 0 1 EDAF Nc1ncnc2c1ncn2COC/C=C/I 1622856 MASBGTDCOLNPIY-OWOJBTEDSA-N 331.117 1.331 0 1 EDAF CC1CCN(C2CCN(S(=O)(=O)c3nccn3C)CC2)CC1 1857581156 OJHBSMOOJJDEQD-UHFFFAOYSA-N 326.466 1.305 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)[C@]2(C)CON=C2c2ccc(Cl)cc2)C1 768764 NVJVEISMOFJAQL-WMLDXEAASA-N 349.818 1.818 0 1 EDAF OC1(c2ccccc2F)C[C@H]2CC[C@H](C1)N2CCN1CCOCC1 100487703 GNWGWWHOAXEVLW-HZPDHXFCSA-N 334.435 1.972 0 1 EDAF CCCCOC(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 27193780 ORRIFXJKTFNRLU-AWEZNQCLSA-N 335.404 1.463 0 1 EDAF CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-] 26146173 BDHFKXHNMQPNQB-UHFFFAOYSA-N 338.360 1.894 0 1 EDAF OCC[C@H]1CN(Cc2cc[nH]n2)CCN1Cc1ccc(F)c(F)c1 22918455 RQCABXRNOYZVOQ-HNNXBMFYSA-N 336.386 1.757 0 3 EDAF NC(=O)CC[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O 219668060 SKXHEWJKXKMUKV-AWEZNQCLSA-N 348.362 1.436 0 1 EDAF Cc1cnc(N2CCN(C)CC2)nc1NCCc1ccc(O)cc1 82202301 PTJODZOFETYADW-UHFFFAOYSA-N 327.432 1.897 0 1 EDAF Cn1c(CCc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O 45300145 AJDBFLVHURZULN-UHFFFAOYSA-N 332.835 1.629 0 1 EDAF O=C(c1cnc(N2CCCC2)nc1-c1ccco1)N1CCOCC1 82141976 LDGLWDLXMWSKKN-UHFFFAOYSA-N 328.372 1.809 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2c(Cl)c(Br)cnc2[nH]1 586886555 BDCCGQXYFQUUQM-SCSAIBSYSA-N 334.557 1.752 0 1 EDAF NCCOCCOCCc1nc2cc(Br)ncc2[nH]1 587246684 UKXHUPUTWMILBX-UHFFFAOYSA-N 329.198 1.255 0 1 EDAF C=C1NC(=O)C([C@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)=C(C)N1 963609752 OFMBKKANYACSKZ-OVWNDWIMSA-N 343.427 1.918 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)O1 1772642230 BCJHOOXOLNBHDG-INIZCTEOSA-N 333.413 1.947 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1ccccc1 150338581 SPPBQZVRWARTIS-FPCVCCKLSA-N 339.395 1.293 0 1 EDAF COCCN1C(=O)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C 169356124 RJZZSCSWVGZKRO-NUEKZKHPSA-N 334.416 1.837 0 1 EDAF CCOC(=O)C1=NO[C@@](C(=O)Nc2nccs2)(C(=O)C2CC2)C1 203474072 CMIGRIUUVWPICH-CQSZACIVSA-N 337.357 1.139 0 3 EDAF CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3cccc(N)c3)nc12 1857606361 ZLABLJQZLRFQJK-UHFFFAOYSA-N 326.356 1.617 0 1 EDAF CN=c1nc2c(c[nH]1)c(-c1ccc(OC)cc1)nn2CC1OCCO1 1857755211 HCOCLLJWSDTXOM-UHFFFAOYSA-N 341.371 1.338 0 1 EDAF Cc1cccc([C@H]2C3=C(O)OCC3=Nc3c2c(=O)n(C)c(=O)n3C)c1 103663786 WIRHQHMZKXLFCS-LBPRGKRZSA-N 339.351 1.410 0 1 EDAF CCN1CNS(=O)(=O)c2cc(I)ccc21 28656098 KLHUQYLHBYNOKZ-UHFFFAOYSA-N 338.170 1.367 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@@H]1C(=O)NC1CC1)O2 100448158 HXKGNBCWSGTZND-GJJHYRHESA-N 338.407 1.637 0 3 EDAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cccnc3nc2-1 26402250 CGNCUQQBPHHDIB-LJQANCHMSA-N 349.346 1.475 0 1 EDAF CC(=O)c1ccc2c(c1)[C@H](O)[C@]1(NC(=O)[C@@H](C)O1)c1ccc(C)nc1-2 2356794019 HROOAXHVRJALTC-RDBACFOTSA-N 338.363 1.994 0 1 EDAF O=C1[C@@H]2CCCN2C(=O)N1CCCNC[C@@H]1CCc2ccccc2O1 35845953 OUVMOPNMMNGSPW-HOTGVXAUSA-N 343.427 1.787 0 1 EDAF Cc1c(C(N)=O)sc2nc(-c3ccncc3)nc(NCCN)c12 223673287 VXOSZCCEIVWRKG-UHFFFAOYSA-N 328.401 1.531 0 1 EDAF Cc1cc2c(s1)C=NN(S(=O)(=O)c1ccccc1Cl)B2O 195057061 KMFXYUPOXXFIOH-UHFFFAOYSA-N 340.622 1.436 0 1 EDAF COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN([C@@H](C)c4ccc(OC)cc4)C(=O)[C@@H]13)O2 141904977 NNCKSAGIHJUGAY-RVOKOGAPSA-N 343.379 1.711 0 1 EDAF COc1nc(N2CCOCC2)nc(OC)c1NC(=O)CC(C)(C)C 473112065 CSGXPNOGAZPVOX-UHFFFAOYSA-N 338.408 1.705 0 1 EDAF COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC 584905106 OGNSGOBRJCYTGK-UHFFFAOYSA-N 333.436 2.077 0 1 EDAF in-vitro N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(O)nc(S)nc2[nH]1 587052001 IXYLIZYCSWVMTN-SSDOTTSWSA-N 337.792 1.949 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587971250 XJNHQXKUEGFMIK-AYMMMOKOSA-N 326.211 1.383 0 1 EDAF C/C=C\C/C=C/Cc1cc2c(O)nc(O)nc2nc1[C@@H]1O[C@@H]1C(N)=O 587555106 NWAYQXFUINZCJT-ZJHCIWNZSA-N 342.355 1.426 0 1 EDAF CCCn1nccc1NC(=O)CN1CCc2c(nc(C3CC3)n2C)C1 84759097 WDOSUWPCTVCZAO-UHFFFAOYSA-N 342.447 1.901 0 1 EDAF O=c1c(NCc2ccccn2)c(-c2ccc(N3CCOCC3)cc2)c1=O 1772644762 PPDXHFIWMLVDEJ-UHFFFAOYSA-N 349.390 1.793 0 1 EDAF C[C@]12C(=O)O[C@@H]3C[C@H]4[C@H]5OC(=O)C=C5CC[C@H]4[C@@]4(CC[C@@]1(O)OC4)[C@@H]32 1772655443 HBULZWGUSKUARX-JNLVXGAKSA-N 346.379 1.315 0 1 EDAF CCN(C)C(=O)CN1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21 201445669 ZLPOGIOXBGPJAD-HNNXBMFYSA-N 329.400 1.506 0 3 EDAF O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 4018978 YIVCKMNYJCEFHY-OXJKWZBOSA-N 340.162 1.799 0 1 EDAF CN(C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O)c1ccccc1 2356298048 PIHGUMDYFXZMNS-UXLLHSPISA-N 337.489 1.382 0 1 EDAF COCCn1c(=O)c(CCc2ccccc2)nc2cnc(OC)nc21 4238484 MCFRLPGSJHTESG-UHFFFAOYSA-N 340.383 1.627 0 1 EDAF CNC(=O)[C@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1 53122857 HAQWBSZODRWECB-KRWDZBQOSA-N 332.375 1.601 0 1 EDAF O=C(OCN1C(=O)C[C@H]1S(=O)(=O)c1ccccc1)c1ccccc1 26013825 ZXUZSFADNJWSAC-MRXNPFEDSA-N 345.376 1.833 0 1 EDAF CNCC[C@]1(CNC(=N)NC)[C@H]2CC[C@@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356600537 OYBFCXHYUVAVBA-MTZMYHNQSA-N 348.491 1.937 0 1 EDAF O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CNCC3)cc1 27980346 QYHHNTORIIUQNQ-UHFFFAOYSA-N 332.381 1.831 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)cc1 2356746694 LUQJVGCLUMUEOY-ISARSNTHSA-N 342.395 1.027 0 1 EDAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cccs2)C1 61904540 BMQOEXHKNZIUCW-CQSZACIVSA-N 344.458 1.456 0 3 EDAF CC[C@@H](C(N)=O)N1C[C@H](C[C@@H](C)I)CC1=O 34053799 UMWCSODNRCPYON-HLTSFMKQSA-N 338.189 1.312 0 1 EDAF NC(=O)c1cccc2cn(-c3ccc(NC(=O)C4CNC4)cc3)nc12 45394332 BVWZVVRCRCPWGE-UHFFFAOYSA-N 335.367 1.282 0 1 EDAF Nc1nc(N2CCNCC2)c2c(n1)C1(CCC2)Cc2ccccc2C1 48998373 UIDKYXICKBNCIW-UHFFFAOYSA-N 335.455 1.841 0 1 EDAF O[C@H]1CN[C@H](CN[C@@H](COCc2ccccc2)c2ccccc2)[C@H]1O 40743354 KZSSARKFPULSJW-FUMNGEBKSA-N 342.439 1.228 0 1 EDAF COc1ccc2nccc([C@H](c3nnn[nH]3)N3CCOCC3)c2c1 84733111 ASBQKDGGVSELGK-OAHLLOKOSA-N 326.360 1.178 0 1 EDAF CCCCN1[C@@H]2C(=O)NC(=O)N(CCC)[C@@H]2N[C@H]1c1ccccn1 618013607 VSFUCOVSMJZABP-ZNMIVQPWSA-N 331.420 1.442 0 1 EDAF Cn1c(O)c(C2=NNC(=O)C2=Cc2ccco2)c(=O)c2ccccc21 33369163 DAEGHTICUJCSBR-UHFFFAOYSA-N 335.319 1.755 0 1 EDAF biogenic O=C(O)C[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603278 LJGOHZPEOOHACP-CXAGYDPISA-N 344.275 1.652 0 1 EDAF O=C1C[C@@H]([C@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 587530257 FKGONHAMQBDYOT-KGLIPLIRSA-N 342.284 1.369 0 1 EDAF O=C(NCCc1nc2c(O)nc(O)nc2[nH]1)OCc1ccccc1 587228596 UAOJJLHIGDRMOE-UHFFFAOYSA-N 329.316 1.233 0 1 EDAF CCOC(=O)CNC(=O)NCc1cccc(-c2ccncc2N)c1 584905105 BMVIHQIQLWPWDF-UHFFFAOYSA-N 328.372 1.693 0 1 EDAF in-vitro O=C(O)[C@H]1C(c2nc3cc(Br)cnc3[nH]2)[C@@H]1C(=O)O 587971254 XLOVDXXAWUTBEY-BQBZGAKWSA-N 326.106 1.219 0 1 EDAF CC(=O)c1ccc(OCc2cc(C(=O)N3CCOCC3)no2)cc1 12031007 IVJKEISBGYTQOT-UHFFFAOYSA-N 330.340 1.929 0 3 EDAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@H]1C5 13559694 BMECSLWZPCVUJH-QRKUABHPSA-N 336.391 1.706 0 1 EDAF CCC[C@@]1(C(=O)OCC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169333359 NLZNOCHSXSJILW-HPTBWKMGSA-N 334.372 1.257 0 1 EDAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2n[nH]cc2C[C@]3(O)[C@@H]1C5 100840892 VGCJASRZUDMBDW-LSZYVWPRSA-N 325.368 1.034 0 1 EDAF Cc1ccc(CCNC(=O)c2cc(CN3CCOCC3)on2)cc1 21540856 UBPCBCMAOSGKPX-UHFFFAOYSA-N 329.400 1.788 0 1 EDAF COc1ccc2c(c1)O[C@H](CNCCCNC1=NCCCN1)CC2 26640171 FDXFXYUTSAPJPL-INIZCTEOSA-N 332.448 1.307 0 1 EDAF O=C(Nc1nccs1)c1ccc2cc3n(c2c1)C[C@@H](CO)NC3=O 29126001 ZHOAQRFHPHPOMO-NSHDSACASA-N 342.380 1.454 0 1 EDAF Cc1ccc(C(=O)c2nc(C(=O)NCCO)nc3ccccc23)cc1 36389434 NFDQUZGUMGAREG-UHFFFAOYSA-N 335.363 1.891 0 3 EDAF C[C@@H]1COc2c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 39432314 GOQMLVCAKGZQKN-BDAKNGLRSA-N 347.346 1.330 0 1 EDAF Cc1ncc(-c2ccnc(N3CC[C@H](O)C3)n2)c(-c2cccnc2)n1 299849923 NHIZRCIBJPXTEE-AWEZNQCLSA-N 334.383 1.875 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586905097 YNCQSHOSSFCQML-IUODEOHRSA-N 329.381 1.779 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2cnnc(O)c2[nH]1)C(C)C 586933951 ZVRCXPVHKOTFKW-JTQLQIEISA-N 327.410 1.475 0 1 EDAF NCCOCCOCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587246093 KWMOKQGIUVPVEA-UHFFFAOYSA-N 329.303 1.419 0 1 EDAF COC(=O)c1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cn1 586969711 ZNTOOGDFVJDUJA-UHFFFAOYSA-N 344.352 1.983 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4C[C@H]3CN4)cc21 13650289 BVMNCVGZGHZACI-UWVGGRQHSA-N 331.347 1.409 0 1 EDAF CN(C)CCCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169316546 WSERZQQQHXKQHB-UHFFFAOYSA-N 340.383 1.868 0 1 EDAF CO[P@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1 1857588427 LIEIKZRNGVBKGW-FQEVSTJZSA-N 327.298 1.878 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@H]25)CC3=CCO 1857623011 PNYOGGAOQVIZDM-SKRQURTPSA-N 334.419 1.996 0 1 EDAF CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 85770 VPEGOZPEWSTGEE-JDNZLRHBSA-N 346.412 1.236 0 1 EDAF CC[C@H](N)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F 2007328 GNYDXSHWPPTVEX-CMPLNLGQSA-N 347.312 1.499 0 1 EDAF in-vitro O[C@@H]1[C@H](NCC2CCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cnc2ccccc21 2356297188 PTGFBKITBJXYKL-FQBWVUSXSA-N 343.427 1.842 0 1 EDAF O=c1cc(CN2CCN(C3=CC=C[CH]N3)CC2)c2cc(O)ccc2o1 2356315884 PJRFWKVACUBNJQ-UHFFFAOYSA-N 338.387 1.779 0 1 EDAF C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@@H](O)CO 27103805 JXLMYGYJHCFSIH-TZMCWYRMSA-N 327.388 1.223 0 1 EDAF COc1c(C)c2c(c(O)c1CC=C(C)[C@@H](O)CC(=O)O)C(=O)OC2 2356567285 OGJCZLOIKMTMKF-LBPRGKRZSA-N 336.340 1.704 0 1 EDAF C[C@H](O)[C@@H]1C(=O)O[C@@H]2[C@@H]1C1=CCCN3CCC[C@@]14[C@H]2C[C@H]1CO[C@@]34C1 2356616887 JQYPNSFOJGBSOS-WHABCBDMSA-N 345.439 1.704 0 1 EDAF O=C1NC(=O)[C@@]2(CCS(=O)(=O)c3c(Cl)cc(Cl)cc32)N1 26492904 YOUGXZNDRWKCPI-NSHDSACASA-N 335.168 1.206 0 1 EDAF CN1CCN(c2nc(N)nc3c2S(=O)c2ccc(Cl)cc2-3)CC1 73195761 KOIPYPFQFQBSMR-UHFFFAOYSA-N 349.847 1.611 0 1 EDAF CCCCCCC1=NOC[C@@]1(C)C(=O)NCCN1CCOCC1 82234072 PCTMSPYOKDWLHZ-QGZVFWFLSA-N 325.453 1.798 0 1 EDAF O=S(=O)(O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586969859 ZLXKZMCWLDDIGR-UHFFFAOYSA-N 337.382 1.735 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(=O)Nc2cccc(F)c21 962928779 SQIQNWZOBXNBRI-IBGZPJMESA-N 339.370 1.869 0 1 EDAF CCOC(=O)[C@]1(C)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 12496157 GBRAYANSGPYTCE-MOROJQBDSA-N 348.374 1.413 0 1 EDAF COc1cccc2cc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)oc12 13827027 VDBUGTTYXBCZTF-UHFFFAOYSA-N 340.339 1.393 0 1 EDAF COC(Cn1c2ccc(OC(C)=O)cc2c2c(O)oc(=O)nc21)OC 169721498 ANUOUWRSNSEBLA-UHFFFAOYSA-N 348.311 1.393 0 1 EDAF Cn1cc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cn1 1857582049 ZFLLYOVLKLVXCJ-UHFFFAOYSA-N 334.426 1.835 0 1 EDAF N[C@@H](Cc1cc(C(F)(F)F)ccc1CCP(=O)(O)O)C(=O)O 1535758 BFSBSOSOPNMDOX-JTQLQIEISA-N 341.222 1.380 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356352904 DNRNMGOXCLMHRN-FJIDUMEYSA-N 327.428 1.606 0 1 EDAF COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OC)nc21 4238676 NUSTWBUTTRRTFY-UHFFFAOYSA-N 330.319 1.648 0 1 EDAF O=C1Nc2ccccc2O[C@H]2C[C@H]1N(S(=O)(=O)c1ccccc1)C2 2356289852 BITJTPRNRWNICY-SWLSCSKDSA-N 344.392 1.849 0 1 EDAF O=c1cc(Nc2cccc(I)c2)[nH]c(=O)[nH]1 29489652 NUGFPABWAOETRO-UHFFFAOYSA-N 329.097 1.411 0 1 EDAF in-vivo C[C@@]1(C(=O)NS(C)(=O)=O)CCN1C(=O)C/C=C/c1ccccc1 61908022 GKALPOGFCBAQGI-FSNWXROXSA-N 336.413 1.157 0 3 EDAF C[C@@]1(CO)[C@H]2C=CC3=C[C@H]4C[C@]3(CC[C@]4(O)CO)[C@]2(C)CC[C@H]1O 2356512786 DXRPLPCZCCHWTR-JXUVHZKSSA-N 334.456 1.782 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C=c3ccc4c(c3=CN1CC2)OCO4 2356867429 WRUUSFIBSXOGGC-INIZCTEOSA-N 337.375 1.564 0 1 EDAF CCN(CC)c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1 210671617 FMWWPUCQVQAFAU-UHFFFAOYSA-N 328.424 1.501 0 1 EDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NCCCOC(C)C 82203458 IMIWBKBJEUFGRZ-UHFFFAOYSA-N 335.452 1.714 0 1 EDAF CC[C@@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@@H](O)[C@H]31 254047227 WYDZMORYICOMBG-UZABIWIUSA-N 328.456 1.502 0 3 EDAF O=C(Nc1nn[nH]n1)[C@@H](c1ccccc1)[S@@](=O)c1ccccc1 621478525 WXRXPYXZVZPSKS-ZLOXQWCVSA-N 327.369 1.687 0 1 EDAF N[C@@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@H]1c1ccccc1F 587153750 BUJZOWCGSNVBAE-ZBEGNZNMSA-N 346.387 1.691 0 1 EDAF COC(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2n1 587249380 KHIKEVAXMJCTEG-UHFFFAOYSA-N 326.312 1.621 0 1 EDAF Nc1nc(O)c2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2n1 587040933 JSWJMNKKVLBZJU-VHSXEESVSA-N 328.401 1.587 0 1 EDAF O=C(CC1(c2ccccn2)C2CC3CC1CC(C2)C3O)N1CC(O)C1 1772575174 PFGZGJYYNIOIKA-UHFFFAOYSA-N 342.439 1.340 0 1 EDAF CCOC(=O)[C@@H]1CN(C)[C@@H](C)[C@](O)(c2ccccc2)[C@H]1C(=O)OCC 13584691 NBJVEMYEMULLJP-PSLQGDIJSA-N 349.427 1.567 0 1 EDAF Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)c(Cl)c3)cnc2[nH]1 169344964 VJOULJMIGXAGFK-UHFFFAOYSA-N 346.734 1.259 0 1 EDAF C=c1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)/c1=C/c1ccc(O)cc1 169715647 GLKKMTAPUFNFGI-MHWRWJLKSA-N 340.766 1.463 0 1 EDAF COC(=O)c1cccnc1N1CC[C@H](NC2CCCCC2)[C@H](O)C1 203454825 AJNIGLAHOWKSPB-JKSUJKDBSA-N 333.432 1.730 0 1 EDAF Cc1nn(C)cc1-c1ccc2nc(C(=O)N[C@@H]3CCN(C#N)C3)cn2c1 1857545153 IYBSDASRAHMSFO-CQSZACIVSA-N 349.398 1.328 0 1 EDAF N#CN1C[C@@H](O)[C@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1 1857561016 YKUNAJANYQMMRN-VXGBXAGGSA-N 348.815 1.719 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=N)[nH]1 1857589049 FQBLHWSOQIUBHO-UHFFFAOYSA-N 338.337 1.647 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2c(-c3ccccc3)noc2C)[C@@H](O)[C@@H]1O 2356315510 HDGGESHARIAXEV-WRFANHODSA-N 346.383 1.137 0 1 EDAF COc1ccc(OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4954299 QJQUZGMFGHOPSH-LZDSYCOUSA-N 341.363 1.798 0 1 EDAF Cc1cc(S(=O)(=O)NC2=NC[C@H](C)NN2)c(S)cc1Cl 6521601 BWAHRTZIBYHSLE-ZETCQYMHSA-N 334.854 1.068 0 1 EDAF O=C(N1CCOCC1)N1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356290341 QCYPNSGSLYUAAZ-CQSZACIVSA-N 331.372 1.670 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]([C@@](C)(O)COS(=O)(=O)O)CC[C@]2(C)O 2356490724 SZXOZYZKNYDKBM-MBIARJLFSA-N 336.450 1.770 0 1 EDAF COc1cc(C=CCO)ccc1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1 2356529214 YCPLFSHHVNUIPO-OALUTQOASA-N 346.379 1.880 0 1 EDAF Cc1nc(C2CCNCC2)cc(N(CCN(C)C)C[C@H]2CCCO2)n1 39445372 JSBNITXLZQYHRN-QGZVFWFLSA-N 347.507 1.799 0 1 EDAF O=C1OC[C@H](C(=O)NCc2ccccc2)N[C@H]1Cc1ccc(F)cc1 40568195 DBEVZLWMFYHUHC-DLBZAZTESA-N 342.370 1.568 0 1 EDAF N[C@@H](CCC1=CN2C=CCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 238746510 OJUMAFDYWJDVPA-XUXIUFHCSA-N 333.388 1.358 0 1 EDAF COc1cc(C(=O)O[C@@H]2C[C@@H]3C[C@@H](O)[C@H](C2)N3)cc(OC)c1OC 238764560 QSSMPCOINVZTOL-FVCCEPFGSA-N 337.372 1.123 0 1 EDAF NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccnc2)cc1 95586921 OXDZTUCLLJDORR-UHFFFAOYSA-N 330.369 1.074 0 1 EDAF Nc1ncnc2[nH]c(CSc3nc(-c4cccnc4)no3)nc12 586966710 JVGXSVMMGOUAHP-UHFFFAOYSA-N 326.345 1.672 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 586950742 KWUQUTNVCNQCFR-UHFFFAOYSA-N 330.369 1.700 0 1 EDAF Oc1nncc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12 587084636 FWVVXOJMQOKPON-UHFFFAOYSA-N 331.767 1.886 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3cc(F)cc(F)c3)nc2n1 15668987 PQYWYGZFHYEVBF-UHFFFAOYSA-N 349.297 1.436 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4cnccn4)c3)CC2)c(=N)[nH]1 1857565549 DWMJVPYYXCZZRU-UHFFFAOYSA-N 348.414 1.085 0 1 EDAF COc1cc([C@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@@H]32)cc2c1OCO2 1857577555 GIINYVMOYCZJKV-KBPBESRZSA-N 341.323 1.846 0 1 EDAF CS(=O)(=O)c1n[nH]c(-c2ccc(C(=O)N3CCCC3)c(F)c2)n1 1857751926 VTTHUCWNLJLTOG-UHFFFAOYSA-N 338.364 1.250 0 1 EDAF O=C(NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1)C1CCOCC1 2356320010 ZRLDTYIXYMMNJP-DZFIZOCASA-N 349.427 1.110 0 1 EDAF O=c1cnn(-c2ccc(Br)c(C(F)(F)F)c2)c(=O)[nH]1 29554018 RSUAMTKSJSCRAS-UHFFFAOYSA-N 336.067 1.702 0 1 EDAF CN1C[C@@H]2C(c3ccc(Br)cc3)[C@@H](C1)N2S(C)(=O)=O 100083868 GSJRLYQYEUFAQZ-VXGBXAGGSA-N 345.262 1.491 0 1 EDAF Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1 72128606 OOBFAKQHFQIPMU-UHFFFAOYSA-N 337.387 1.825 0 1 EDAF CN1CCC[C@@H]1COC(=O)CNC(=O)c1coc(-c2cccs2)n1 82084966 SKTVUWNFSWTPNI-LLVKDONJSA-N 349.412 1.770 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(C)(C)N1 40466925 FTIZMQDAYRGQEU-CHWSQXEVSA-N 345.443 1.141 0 1 EDAF O=C1NCCOCn2nncc2CC[C@@H]1Cc1cccc(Cl)c1 95661800 ISZSEMATXYZPNG-CYBMUJFWSA-N 334.807 1.827 0 1 EDAF CC(=O)N(C)C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CCC1 95895278 CLFKOWLQSNIIGB-FGTMMUONSA-N 330.428 1.620 0 1 EDAF Cc1ccc(CN2C[C@H]3COC[C@@H](NS(C)(=O)=O)[C@@H]3C2)s1 299842371 NVARQQDMHSMAOX-IACUBPJLSA-N 330.475 1.053 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(N)c(N)cc2[nH]1 587224993 LZBCQKFANKGGSX-JTQLQIEISA-N 325.372 1.811 0 1 EDAF NS(=O)(=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586912792 VWKSEOFLHWATKM-UHFFFAOYSA-N 343.364 1.849 0 1 EDAF Nc1ncnc2[nH]c(CNC(=O)c3cccc(C(F)(F)F)c3)nc12 587112430 VHFVMWHTUUGZGC-UHFFFAOYSA-N 336.277 1.884 0 1 EDAF C[C@]1(CN2C(=O)COCC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517557 PQLKOQDCFHTHBG-LJQANCHMSA-N 343.379 1.675 0 1 EDAF CC(C)[C@@H]1CC(=O)N(CN2CCN(Cc3ccccc3)CC2)C1=O 1772602373 AXXDIUMJVXHJPN-KRWDZBQOSA-N 329.444 1.793 0 1 EDAF C[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948151 VJTZPJFXHLGZCN-JKOKRWQUSA-N 328.409 1.091 0 1 EDAF c1ccc(Cn2nnnc2[C@@H](c2ccccn2)N2CCOCC2)cc1 19372852 FHKBKRMBFJGFDL-QGZVFWFLSA-N 336.399 1.538 0 3 EDAF O=c1cc(-c2ccccc2)oc2cc(O)c(OC[C@@H](O)CO)c(O)c12 1857767847 IHPIOWRBGYZMOH-NSHDSACASA-N 344.319 1.603 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)C3CCCC3)[C@H](O)[C@H]2O)n1 2356293101 CEGXAOPPWUMKIQ-OTRWWLKZSA-N 334.416 1.186 0 1 EDAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)CC1CC1 61927629 CTZYMQVTDYOLNJ-INIZCTEOSA-N 336.413 1.283 0 3 EDAF O=c1nc(N2CCOCC2)oc2c(OCc3cccnc3)cccc12 64453647 FMLSBWBOZRRTSZ-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O)[C@@H](O)[C@H](C)O 2356511954 ROTIYIHXOAYCEN-AHQMHQJFSA-N 339.476 1.217 0 1 EDAF O=C1C[C@H](O)[C@@H]2CS[C@H]([C@H]3CSC(c4ccccc4O)=N3)N12 2356597246 AJNLNHJZGOBYNM-GOMXZESMSA-N 336.438 1.289 0 1 EDAF CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2ccccc21 43023916 VQHNOBXUTWSPMZ-MSOLQXFVSA-N 325.412 1.993 0 1 EDAF COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1 84652874 GJSKIXCETHIGQQ-JYVXZMADSA-N 333.413 1.947 0 1 EDAF C/C=C1\C[C@H](C)[C@](C)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 85531969 AHGMFTIZARTTLV-HRCYFTAESA-N 349.427 1.440 0 1 EDAF biogenic,in-vitro O=C1N(CCO)CCC[C@]12CCN(Cc1noc(C3CCCC3)n1)C2 91780302 BWEVVMCFGSXFJM-GOSISDBHSA-N 348.447 1.534 0 1 EDAF Cn1cc([C@@H](NC(=O)c2cccc3nccnc23)C2CC(O)C2)cn1 230499458 GJMWEEKEYRBNKC-TZDAIYRESA-N 337.383 1.605 0 1 EDAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nc(Cl)c(N)nc1N 144429438 DRMCERLQNJMKFY-VIFPVBQESA-N 349.778 1.549 0 1 EDAF CCc1cc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)n[nH]1 618014904 MGNBOEAUISGHSL-RSAASHCRSA-N 342.403 1.119 0 1 EDAF NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1 299839052 POIIADIQKMFKFW-UHFFFAOYSA-N 347.352 1.201 0 1 EDAF Cc1csc2ncc(-c3ccnc(N4CCN(C)CC4)n3)c(=O)n12 299849887 IUEXXJUBUMSEBM-UHFFFAOYSA-N 342.428 1.273 0 1 EDAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1cccc3c1c2CC3 587212679 CCIXOIAOVVBICR-ZBEGNZNMSA-N 339.347 1.819 0 1 EDAF CC(C)Oc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1Br 586890063 NFCVFRLWXWVRSH-CMPLNLGQSA-N 345.193 1.499 0 1 EDAF CC1CCC(NS(=O)(=O)Cc2nc3cnc(Cl)[nH]c-3n2)CC1 586952096 BXYCKNVPSGJJTL-UHFFFAOYSA-N 343.840 1.956 0 1 EDAF O=C(O)Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nn1 587517081 GPVIYOZTNULGME-HNNXBMFYSA-N 327.340 1.948 0 1 EDAF CCCn1nccc1NC(=O)CN1CCC[C@@H]1Cn1cc(C)cn1 70040514 DYZSMUUAZAYWER-OAHLLOKOSA-N 330.436 1.901 0 1 EDAF CC(=O)N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1 13644354 JSYSVWSLIVHYFY-UHFFFAOYSA-N 330.432 1.575 0 1 EDAF C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1COCC1=O 26147169 FPCFHFCNFSADMA-ONGXEEELSA-N 332.381 1.104 0 1 EDAF O=C(COc1ccccc1)N1CCNC[C@H]1COc1cccnc1 114580529 CHDCCHSKFNTLKE-HNNXBMFYSA-N 327.384 1.340 0 1 EDAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O 2356722186 ZXUQSKOTCGZCHH-MAZHCROVSA-N 334.416 1.692 0 1 EDAF C[C@H](CO)C[C@H]1C(=O)N[C@@H](Cc2cn(C)c3ccccc23)C(=O)N1C 2356794121 HTENHZKXUZMMTK-NUTKFTJISA-N 343.427 1.065 0 1 EDAF O=c1ccc2cc(S(=O)(=O)N3CCNCC3)cc(Cl)c2o1 71296953 RWAREIJYANYQHP-UHFFFAOYSA-N 328.777 1.040 0 1 EDAF CCc1nc(C(=O)N[C@H](C)C(=O)OC[C@@H]2CCCN2C)cs1 82070867 UQWZBRFIESMVHN-MNOVXSKESA-N 325.434 1.461 0 1 EDAF OC[C@@H](O)COc1cccc2ccc(-c3nnc4ccccn34)nc12 96175028 QROPNMPPKCMQAY-CYBMUJFWSA-N 336.351 1.677 0 1 EDAF CNC[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C)C[C@@H]1C 95662510 JNNQBYXTTVZQAB-BLLLJJGKSA-N 348.447 1.905 0 1 EDAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccccc2)N1 95582875 LOXPKCHBXIHUPY-NXEZZACHSA-N 343.324 1.486 0 1 EDAF CCOC(=O)CCc1nc2nc(O)nc(O)c2cc1CC(=O)OCC 587559780 NWTJNGFANRHWAO-UHFFFAOYSA-N 349.343 1.037 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(N)ncc3[nH]2)cc1 586941485 UHTWNOGCYAXYNF-SREVYHEPSA-N 343.412 1.939 0 1 EDAF CC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 19898800 UWRTXWUTHVBBAA-XDNAFOTISA-N 332.352 1.633 0 1 EDAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1 1857610469 NMKUSEKCUHOFJO-INIZCTEOSA-N 334.391 1.559 0 1 EDAF C[C@H]1C[C@H]2CC(NC(=O)C(=O)O)=C3CCCN4CCC[C@@]2(O)[C@@]34C1 2356393417 JTJYZGTVZHYAHW-UQLKUDODSA-N 334.416 1.251 0 1 EDAF Cc1nnc2n1-c1ccc(Cl)cc1CN=C2N1CCN(C)CC1 27997193 GKVVCMHKVSZQJR-UHFFFAOYSA-N 330.823 1.737 0 1 EDAF COc1ccc(CN2C(=O)CO[C@@H]3CN(c4ncccn4)C[C@@H]32)cc1 503865325 PLKAAQTZQVFUQG-JKSUJKDBSA-N 340.383 1.101 0 1 EDAF biogenic COc1ccc2c(C(=O)C(F)(F)F)cn(CCNC(C)=O)c2n1 71316696 JDACSMSKZRUGMB-UHFFFAOYSA-N 329.278 1.926 0 1 EDAF CCc1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN(C)C)cs1 82073511 PQSJQUKQTWTKQL-GFCCVEGCSA-N 325.434 1.415 0 1 EDAF O=c1ncn(Cc2ccccc2)c2nc(N3CCOCC3)sc12 84730968 OMCAJEKCFXIKMN-UHFFFAOYSA-N 328.397 1.738 0 1 EDAF O=S1(=O)c2ccc(N3CC[C@@H](O)C3)cc2OCCCN1C1CC1 96019205 ZCTFGHWCJSQHQP-CQSZACIVSA-N 338.429 1.193 0 3 EDAF O=S(=O)(N[C@@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1)C1CC1 473247556 FVJFFLCYQKEHRD-VHSXEESVSA-N 346.416 1.324 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](O)[C@H](O)CO)N1 587834813 SZJSGVGQOWTYBY-PRCPCBAVSA-N 348.212 1.052 0 1 EDAF NS(=O)(=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586924304 OYOWRNBGBBMYSG-UHFFFAOYSA-N 343.430 1.068 0 1 EDAF COc1ccc(S(N)(=O)=O)c(-c2c(C)noc2NC(C)=O)c1 1772627823 LOOHHYCFXUTNBN-UHFFFAOYSA-N 325.346 1.264 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCc2ccccc2Cl)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582140 DMEPGOCTVGPRHE-YUVXLREMSA-N 343.738 1.450 0 1 EDAF N#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4ccccc4)n3)C2)C1 1857618145 KTSLAFXDDRUFSA-OAHLLOKOSA-N 336.399 1.536 0 1 EDAF COc1cc2[nH]c(=O)n(CCCC(=O)NC(C)C)c(=O)c2cc1OC 201458 LOFHKNGSXCLELK-UHFFFAOYSA-N 349.387 1.012 0 1 EDAF COc1ccc(-n2c(=O)n(C)c(=O)n2-c2ccc(OC)cc2)cc1 1652591 IOUCDOPSZWUUQD-UHFFFAOYSA-N 327.340 1.344 0 1 EDAF O=C(O)CN1C(=O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1=O 1915475 CQKCKPJRKPLPIK-UHFFFAOYSA-N 345.138 1.411 0 1 EDAF CC=C1C[C@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@@H](CC3=O)OC1=O 2356432602 GIJYIMKQGYYPHX-CRPGXEFLSA-N 347.367 1.897 0 1 EDAF Cc1nnc(NC(=O)N[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 3628180 OCMMFDANPMLYGR-RPJMYOHSSA-N 347.400 1.121 0 1 EDAF CCc1c(Cc2ccccc2)n([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O 6424996 AQXPPFQAEINNGR-XJKSGUPXSA-N 330.384 1.360 0 1 EDAF O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)NCc1cccs1 104053830 GZHOBFMEXCEQJX-APYUEPQZSA-N 344.436 1.952 0 1 EDAF N[C@H](C1CCCCCCC1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1 27995827 UOEZXEPRJCDCKU-KSZLIROESA-N 334.460 1.885 0 1 EDAF COc1cc(C(=O)O)cc2c1C[C@@](C)([C@H]1CC[C@](C)(O)[C@H](O)C1)O2 26486583 BARIUSXFQCXOMN-OJNRCAJQSA-N 336.384 1.999 0 1 EDAF CCN(CC)CCCNC(=O)c1cnc(N2CCOCC2)nc1C 21638539 OJXYYVCFWNNWSY-UHFFFAOYSA-N 335.452 1.083 0 1 EDAF COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1S(C)(=O)=O 27079072 OHOYETVURGRXIL-BXKDBHETSA-N 331.777 1.352 0 1 EDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC(CCO)CC4)c3c2c1 34006138 FMBYOYPAGRDISM-UHFFFAOYSA-N 339.399 1.809 0 1 EDAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(N)cccc2C(=O)N(C)C[C@@H]1C 95663447 IRFWBWRNMONSKV-WFASDCNBSA-N 348.447 1.788 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccoc1 618014688 DMWUVWCMTGKJCU-NORZTCDRSA-N 328.372 1.104 0 1 EDAF CCOC(=O)[C@@H]1CN(C)[C@H](C)[C@@](O)(c2ccccc2)[C@H]1C(=O)OCC 299822213 NBJVEMYEMULLJP-NVQRDWNXSA-N 349.427 1.567 0 1 EDAF CN(C)CCOc1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587027797 HAOASKSUJIBYDF-UHFFFAOYSA-N 345.428 1.890 0 1 EDAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1cnn(C)c1 587639028 MQPCQGFBLHLZKE-UHFFFAOYSA-N 327.296 1.617 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3[C@@H](C(=O)O)NC[C@@H]31)O2 587398506 DOULPYJVHHNXRE-MFJGWPQQSA-N 330.384 1.754 0 1 EDAF O=C(O)c1cc(Br)cc2nc(CC3OCCO3)[nH]c12 586906808 AFKPKUYTNBBVJC-UHFFFAOYSA-N 327.134 1.939 0 1 EDAF COC(=O)[C@H]1N2CCC(CC2)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587394878 KXXAQAANQZVJSS-AEFFLSMTSA-N 330.384 1.548 0 1 EDAF Cc1ncc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(N)n1 963231888 RULIPTHHXGAIIL-JKSUJKDBSA-N 335.367 1.604 0 1 EDAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cn(CC(=O)O)cn1 963608472 LGGZWFDZEYGDKB-BTDLBPIBSA-N 331.372 1.609 0 1 EDAF COC[C@@H]1OS(=O)(=O)N[C@H](CC(=O)SC(C)(C)C)[C@@H]1C 12472483 MBNYXAQOZRSDIH-AEJSXWLSSA-N 325.452 1.319 0 3 EDAF C/C(=C\Cc1c(O)c2c(c(C)c1C(N)=O)COC2=O)CCC(=O)O 13759733 KIROVVCQYIINRP-FPYGCLRLSA-N 333.340 1.824 0 1 EDAF CC(C)[C@@H](CN1CCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 1857745703 RMQQOKIFPGFENM-QZTJIDSGSA-N 331.460 1.643 0 1 EDAF CCn1cc(C(=O)NCCN(C)C)c2c3ccccc3n(C)c2c1=O 426760 ZARPDCXQTNTCHH-UHFFFAOYSA-N 340.427 1.805 0 1 EDAF Cc1ccc(-c2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 3936414 IZNJVARPFYJAJF-FQBWVUSXSA-N 330.380 1.177 0 1 EDAF O=C(C[S@@](=O)CC(=O)Nc1cccnc1)Nc1ccc(F)cc1 4858529 HFHPQAOXQJHQGS-QHCPKHFHSA-N 335.360 1.547 0 3 EDAF O=C1NC(=S)N/C1=C/c1cnc(-c2ccc3c(c2)COC3=O)o1 101463997 XMYZVUMHEWHMRM-NYYWCZLTSA-N 327.321 1.357 0 1 EDAF CS(=O)(=O)NC[C@@H]1Cn2c(-c3ccc(Cl)cc3)cnc2CO1 2356307865 ZZNZZABMGLJVPI-GFCCVEGCSA-N 341.820 1.652 0 1 EDAF O=C1c2cc3cccnc3n2C(=O)N1S(=O)(=O)c1ccccc1 66074063 TUEJROROMYGGOW-UHFFFAOYSA-N 327.321 1.849 0 1 EDAF CO/C(=C\c1ccc(O)cc1)C(=O)NC[C@@H](O)c1ccc(O)cc1 45368473 DEIGDDBJHQFPRY-FNTDYBJHSA-N 329.352 1.935 0 1 EDAF Cn1c(Cc2nc(=O)cc(N3CCOCC3)[nH]2)nc2ccc(F)cc21 84759286 HHOKAYOHVIAPCY-UHFFFAOYSA-N 343.362 1.223 0 1 EDAF COC(=O)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCCC1 40465336 XHICTPWCYQNHGB-LBPRGKRZSA-N 337.372 1.637 0 1 EDAF NS(=O)(=O)Nc1nnc(-c2ccc(Br)cc2)s1 40936427 VSZGEYZPVJRSPX-UHFFFAOYSA-N 335.208 1.583 0 1 EDAF Cc1nn(C)c(C)c1N[S@@](=O)c1ccc(NCCN(C)C)nc1 199934719 CZPWVHVDWOOTAL-QHCPKHFHSA-N 336.465 1.540 0 1 EDAF CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(CO)cc3)cc2)n1 96258175 DTPVJZFHADMDNI-UHFFFAOYSA-N 337.383 1.953 0 1 EDAF NC1=N[C@]2(COC1)c1cc(Br)ccc1OCC21COC1 149299921 ZABSVJIMCNPJGL-CQSZACIVSA-N 339.189 1.441 0 1 EDAF CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CCc1ccccc1 96283601 WEFMFNDPSRZTQZ-UHFFFAOYSA-N 341.411 1.824 0 1 EDAF COc1cc2ncnc(-n3nc(-c4ccncc4)nc3N)c2cc1OC 653792876 HIKFNYCOMWJFCU-UHFFFAOYSA-N 349.354 1.872 0 1 EDAF COC(=O)c1ccnc2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc12 587250479 VLIRGHCRXXSHEU-UHFFFAOYSA-N 326.312 1.621 0 1 EDAF COC(=O)[C@@]1(CC(=O)c2ccccc2O)c2c(cnn2C)CCN1C 963955240 ODPPEOUXOLRIFR-GOSISDBHSA-N 343.383 1.255 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc(N4CCOC4=O)c3)cnc21 1772617065 QYOFKHHGYRUWDP-UHFFFAOYSA-N 339.355 1.932 0 1 EDAF Cc1ncc(C(=O)N(C)[C@@H]2CCCNC2)c(NCc2ccco2)n1 1772626708 UUCKKQCGGNDGNA-CYBMUJFWSA-N 329.404 1.814 0 1 EDAF COCC[N+]1=C(C)N(Cc2cnccn2)[C@H]2Cc3ccccc3C[C@H]21 1772572080 OCJQZUANRBPNEX-UXHICEINSA-N 337.447 1.906 0 1 EDAF COc1n[nH]c2cc(NC(=O)N[C@@H]3CCC[C@H]3OC)nc(CO)c12 1772597373 GTQCWKRRMRMQPB-LDYMZIIASA-N 335.364 1.148 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@]4(O)[C@H](C2)N(C)CC[C@@]314 169305755 JEMZCESXHFWXQC-VVNZFONKSA-N 329.396 1.294 0 1 EDAF O=C1CC[C@@H](C(=O)Nc2n[nH]c(-c3cccc4ccccc34)n2)NN1 207486893 GUFDPLFYGGJGKX-ZDUSSCGKSA-N 336.355 1.347 0 1 EDAF Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2F)cn1 1857555331 CJHSXABYSBRNRW-LLVKDONJSA-N 331.326 1.650 0 1 EDAF COCCNS(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC 7005265 PSWBLWWVNSHUJX-UHFFFAOYSA-N 340.401 1.892 0 1 EDAF COC(=O)CSc1nnc(-c2ccc(C(F)(F)F)cc2)n1N 100888156 GHZQYVOZWRLIGM-UHFFFAOYSA-N 332.307 1.943 0 1 EDAF CCOC(=O)[C@]12O[C@@](OCC)(CC1(OCC)OCC)C1(CC1)C2=O 102939124 QJLOOONEUDYYTN-RDJZCZTQSA-N 342.388 1.574 0 1 EDAF CC(=O)NCn1cc(-c2ccc(C3=CC[S@@](=O)CC3)cc2)c(=O)o1 28466734 POZZJMFBTPJULY-DEOSSOPVSA-N 346.408 1.738 0 1 EDAF CC(=O)Nc1ccc(S(=O)(=O)N2[C@@H]3COC(C)(C)OC[C@H]32)cc1 26820092 IYSIMYDDLYOVGU-ZIAGYGMSSA-N 340.401 1.169 0 1 EDAF COc1cc(CNN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3 118734423 ZNHQHXKWCDCFPD-UHFFFAOYSA-N 344.415 1.232 0 1 EDAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)C3CC3)CCN21 2356562056 MCEOBIGQRBUFSH-UYAOXDASSA-N 343.471 1.176 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)[C@H](O)[C@H](O)[C@H]2O)CCC4=O 2356570785 VXOUYVMNDCJVSK-WQCNXYOZSA-N 340.331 1.028 0 1 EDAF CC=C1CN2CC[C@]3(O)c4ccccc4N4[C@H]3[C@@H]2C[C@@H]1[C@@H]4C(=O)OC 2356656503 IRQPOCSSDBXPGE-QFNVCVKDSA-N 340.423 1.659 0 1 EDAF CC(=O)NCCNC(=O)[C@]1(C)Cc2c(-c3ccccc3)ccnc2O1 61904346 FDNOLWDOPPKLHF-IBGZPJMESA-N 339.395 1.695 0 3 EDAF c1coc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCC3CC3)n2)c1 2356840372 MQGOIDTUQGGHCD-SRABZTEZSA-N 342.399 1.683 0 1 EDAF COc1ccc2c(c1O)[C@]13CC[C@H](O)[C@]4(O)O[C@H]2C[C@]14N(C)CC3 138683931 NMGRHDVDQIALMW-JQJKNKOQSA-N 333.384 1.031 0 1 EDAF O=S1(=O)c2c(cccc2N2CC[C@H](O)C2)OCCCN1C1CC1 96019163 GUVPIMSFUXNBGH-ZDUSSCGKSA-N 338.429 1.193 0 3 EDAF O=C1c2ccc(N3CC[C@H](O)C3)cc2-n2c1nc1ccccc1c2=O 95605272 DULVEYREIKFDDA-LBPRGKRZSA-N 333.347 1.501 0 1 EDAF CC(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95907229 LKTMDJSROCOVAF-OWCLPIDISA-N 326.437 1.118 0 1 EDAF CN(C)CCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 95557210 FRGBZZPUEOIMQH-UHFFFAOYSA-N 348.414 1.791 0 1 EDAF O=S(=O)(c1ncccc1-c1nc2ncc[nH]c-2n1)C(F)(F)F 587126897 HSPJKEJAXWEKGV-UHFFFAOYSA-N 329.263 1.660 0 1 EDAF COC(=O)c1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587204936 VIJAPPUTVUUEKN-CYBMUJFWSA-N 346.387 1.428 0 1 EDAF O=C(N[C@@H](Cc1nc2cnncc2[nH]1)C(=O)O)OCc1ccccc1 587201696 AXXDUVLEQSWFPJ-NSHDSACASA-N 341.327 1.275 0 1 EDAF CCOC(=O)c1cc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)on1 962899238 HPYPCQFYMPDGMZ-SJCJKPOMSA-N 348.330 1.853 0 1 EDAF Cc1noc(C)c1C(=O)N1CCC(n2nnc3ncccc32)CC1 201449569 RTLJBFOUNUSEGN-UHFFFAOYSA-N 326.360 1.908 0 3 EDAF CCCn1c(SCc2ccccn2)nc2c1c(O)nc(=O)n2C 1857573669 DFZMMTRISJZURH-UHFFFAOYSA-N 331.401 1.933 0 1 EDAF O=C(O)C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 4626936 JZFYEZDXWRTHRJ-SSDOTTSWSA-N 325.118 1.024 0 1 EDAF C[C@]12CC[C@@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@@](O)(CO)C3 2356336582 LUDCZDMFSBTRDU-IUQYBBCHSA-N 348.439 1.693 0 1 EDAF OC(Cn1cncn1)(Cn1cncn1)c1ccccc1C(F)(F)F 26500649 SBXYLEWXEIXGHK-UHFFFAOYSA-N 338.293 1.476 0 1 EDAF O=C(O)C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1cccc(Cl)c1 29404249 CFSHLTGHQMIELD-MRVPVSSYSA-N 338.669 1.800 0 1 EDAF NC(=O)c1[nH]c2ccc(C3CC3)cc2c1S(=O)(=O)N1CCCC1 29038962 BJFAPSGMPVPGNS-UHFFFAOYSA-N 333.413 1.929 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc(N3C[C@H]4C[C@@H]3CN4)c(F)cc2c1=O 27564107 AKLKDHLCSQCLFE-PSASIEDQSA-N 344.346 1.119 0 1 EDAF O=C1CC[C@@H](N2C(=O)c3cccc([C@H]4CC=CO4)c3C2=O)C(=O)N1 28862616 GLEOACZQYDLSEO-VXGBXAGGSA-N 326.308 1.063 0 1 EDAF CC[C@H](C)[C@H](O)C(C)=C[C@](C)(O)c1oc(=O)c(C)c(O)c1CO 2356489737 HVGOTNBMFWSXLX-YHYSRRTLSA-N 326.389 1.707 0 1 EDAF C[C@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27736194 OWDODYNOSWQAGH-XIKOKIGWSA-N 344.411 1.841 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@@H]3C[C@@H](O)[C@]2(O)C1 2356646328 XYBJVFHKXYSHOJ-KHBLMZBVSA-N 332.396 1.786 0 1 EDAF COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C[C@@H](O)[C@@H](O)C3 2356722272 BITWJRJAUFCALC-OLZOCXBDSA-N 346.379 1.836 0 1 EDAF O=S(=O)(CC1=NCCO1)C1=NNC[C@@H]1c1ccc(Cl)cc1 72118667 ORJAWZKJGWCVFF-LLVKDONJSA-N 327.793 1.184 0 1 EDAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCN)C(C)C)co2)cc1 82070123 ZPDLDISJWRMMFD-OAHLLOKOSA-N 345.399 1.906 0 1 EDAF NCc1cc(=O)n(C2CC2)c2cc(N3C[C@@H]4C[C@]4(N)C3)c(F)cc12 1911584191 ZEJHDRVJIMCBPG-VOJFVSQTSA-N 328.391 1.472 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc([C@@]4(O)CCOC4)c3)cnc21 221403386 JBLOUOQPNSNMCD-GOSISDBHSA-N 340.383 1.583 0 1 EDAF CC(C)OC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 195346344 CCSGGTFSSREGNN-SZOQZIPDSA-N 333.409 1.982 0 1 EDAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1C1CC1 199214738 UIFVSLNENCVVNZ-KRWDZBQOSA-N 341.371 1.434 0 3 EDAF CCc1n[n+](=O)c2cc3c(cc2n1O)C[C@@H](CCN1CCOCC1)C3 377819853 JTYVBSHFUCFWKC-CYBMUJFWSA-N 345.423 1.188 0 1 EDAF C[C@H](Sc1ncccn1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586962763 AGOYAMZKAMGTNZ-QMMMGPOBSA-N 335.414 1.854 0 1 EDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)c(OC)nc1OC 587556703 CVIMMIMMZLYDFB-UHFFFAOYSA-N 330.300 1.524 0 1 EDAF CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19500821 WHQLYJSNDOIVHJ-SFDCBXKLSA-N 334.372 1.257 0 3 EDAF C[C@@H]1[C@@H](NS(C)(=O)=O)CC[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356287915 RUCORVWBISIBCA-HQKBCVNISA-N 329.462 1.928 0 1 EDAF O[C@@H]1[C@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356384690 WFGXJAWTSAQXOP-QCODTGAPSA-N 335.791 1.352 0 1 EDAF COc1cc(CCNC(=O)C(=O)Nc2cccc(N)c2)ccc1O 64479812 FYTPNKUHLNVXMV-UHFFFAOYSA-N 329.356 1.280 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@@H]2O)cc1 2356302470 WGRJZZBBBPDABA-BFYDXBDKSA-N 346.452 1.704 0 1 EDAF Cn1c(CN[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)nc2ccccc21 2356584347 BYMXJKYQZAKNEP-GIPAHHNCSA-N 337.423 1.941 0 1 EDAF O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1Cl 2356733607 KDUAWALIFWOTGX-CWVYHPPDSA-N 335.791 1.352 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@H](O)[C@@]34C[C@@]23O[C@H]1C[C@]3(CO)C(=O)O4 2356811686 BQAANQJBTMDRLQ-RSZSABIWSA-N 334.412 1.709 0 1 EDAF CC(C)NC(=O)[C@@H]1O[C@H](CCN(C)Cc2cccnc2)CC[C@H]1O 2356860279 UDORVVGOTSUEOI-GVDBMIGSSA-N 335.448 1.337 0 1 EDAF COCCC(=O)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 61688101 MJIBGRZQBQAYIX-GOSISDBHSA-N 349.450 1.975 0 3 EDAF CS[C@@H]1C(=O)N(C)[C@@](Cc2ccc(O)cc2)(SC)C(=O)N1C 14443960 BBABCVLEKGIJIE-HIFRSBDPSA-N 340.470 1.614 0 1 EDAF biogenic CCCCNC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084850 SAFKDHPAADHDEK-UHFFFAOYSA-N 345.355 1.716 0 1 EDAF O=C(OB(c1ccc(Cl)cc1)c1cccnc1)c1ncccc1O 195286894 GPPKFSMHFQOWMC-UHFFFAOYSA-N 338.559 1.798 0 1 EDAF O=S(=O)(CCc1nc2cncnc2[nH]1)c1ccc2c(c1)CCC2 586922343 LNXJDRYVISBXHJ-UHFFFAOYSA-N 328.397 1.858 0 1 EDAF O=C([C@@H]1CCc2nncn2C1)n1ncc2ccc(Cl)cc2c1=O 587654886 PKIPIKMBFQRTIE-SNVBAGLBSA-N 329.747 1.544 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN3[C@@H]4C[C@H](O)C[C@H]3C[C@@H]1C4)O2 587395061 OBMZAKQEPCGEGS-NEXRYAKISA-N 328.412 1.899 0 1 EDAF O=C(N[C@H](Cc1nc2ncc[nH]c-2n1)C(=O)O)OCc1ccccc1 587203693 RPXHZIQEXLHORQ-LLVKDONJSA-N 341.327 1.227 0 1 EDAF CCCCn1c(=O)c2c(nc(/C=C/C(=O)O)n2C)n(CCCC)c1=O 12405702 FIKYVDWEEHJVOL-CMDGGOBGSA-N 348.403 1.595 0 1 EDAF COc1ccc(OC[C@@H]2SCCN2C(=O)Cn2ccnc2)cc1 25145 NFVMEWLXJNWRCV-INIZCTEOSA-N 333.413 1.872 0 1 EDAF C[C@]1(C(=O)NC[C@H]2CCCO2)CCC(=O)N1CCc1ccccc1 427105 QITUISRABXQHML-VQIMIIECSA-N 330.428 1.905 0 1 EDAF O=C(NC[C@@H](O)CO)c1c(-c2ccccc2F)noc1-c1ccoc1 775451 HHHPJFDFJGTGQT-LLVKDONJSA-N 346.314 1.824 0 1 EDAF C[C@@]1(C(=O)NCCOCCO)CON=C1c1ccc(Cl)cc1 2461224 QKCPNHCMPWRVRU-OAHLLOKOSA-N 326.780 1.206 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC1CCN(C)CC1)COC3 2356302330 RTPFXQQBIISBHF-CQSZACIVSA-N 330.432 1.800 0 1 EDAF CS(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 26836475 JFACMLJLCHXCTC-INIZCTEOSA-N 335.429 1.319 0 1 EDAF C[S@@](=O)C=CC(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356717918 YIMIJWXCYXPRAS-NPMXOYFQSA-N 332.425 1.657 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@H](O)[C@@]34C[C@@]23O[C@H]1C[C@@]3(CO)C(=O)O4 2356811684 BQAANQJBTMDRLQ-JHKVWUQWSA-N 334.412 1.709 0 1 EDAF CN(C)CCOc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 71340848 HKQMIBCWQVTMDD-GEEKYZPCSA-N 330.384 1.294 0 1 EDAF COc1ccc([C@@]2(C3CC3)N=C(N)N(C3CCOCC3)C2=O)cc1 218673541 NKWSWYMHUSQBTG-GOSISDBHSA-N 329.400 1.636 0 1 EDAF Cc1cc(OC(F)(F)F)ccc1N=c1[nH]c2nonc2[nH]c1=O 1911572357 YVNAKVNBMDLFOQ-UHFFFAOYSA-N 327.222 1.679 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2 49125762 DPROZSHCTFNYSW-UHFFFAOYSA-N 335.371 1.400 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCc2ccccc2C1 195328191 NLXQHXJNOOXSLI-KNCCTNLNSA-N 336.391 1.378 0 1 EDAF CC[C@@H](CO)[C@@H]1C[C@@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@H]31 140875342 WYDZMORYICOMBG-GIPNPYQXSA-N 328.456 1.502 0 1 EDAF CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 141624970 MDZLOXIZTBGBQW-OMNBBPDLSA-N 338.363 1.635 0 1 EDAF C[C@@H]1CCN(C(=O)[C@@H](C)NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C1 95582423 GYUYXDVWIXPSBG-GHMZBOCLSA-N 341.415 1.822 0 1 EDAF C[C@H](CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C)C1CC1 618014715 FMYJXTNKLQIXHE-CXUUEIJPSA-N 330.432 1.357 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(N)ccnc3[nH]2)cc1 586927189 VDRMFGNGWNEROX-UHFFFAOYSA-N 344.396 1.759 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C(=O)O)cc2[nH]1 586922654 BFHOOBKMDDXULT-UHFFFAOYSA-N 334.357 1.110 0 1 EDAF C[C@@H]1CN(C)C(=O)C[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963230235 MBNCACZCHMVWAJ-DQNAHFDYSA-N 339.395 1.527 0 1 EDAF CCOC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)[nH]c1=O 205742832 ARQIHSBGVUMJEF-UHFFFAOYSA-N 344.371 1.527 0 1 EDAF CCO[C@]1(C)Cc2c(O)c3c(c(O)c2CO1)C(=O)C=C(OC)C3=O 5576100 DNLAWMKLCWNAOU-KRWDZBQOSA-N 334.324 1.833 0 1 EDAF biogenic Cc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131761 BLPCKAYMFVJCLE-CYBMUJFWSA-N 348.428 1.758 0 3 EDAF Cc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(O)n2n1 15942107 CAIFZKIHLAUCEG-UHFFFAOYSA-N 325.375 1.309 0 1 EDAF C/C1=C/C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 169641130 KUYRTCOXLIWTED-GFNGHZCASA-N 337.416 1.273 0 1 EDAF CC[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCc1ccccc1 2356374709 CSCIGYJRIGQQJI-ZFWWWQNUSA-N 333.432 1.142 0 1 EDAF CC(C)NC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O 6739333 SIFSXMDKYDODTK-UHFFFAOYSA-N 336.395 1.907 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](OC)C[C@H]1N2C 101981759 VNEKUWYFDGAWFS-XFIYOXNOSA-N 333.384 1.493 0 1 EDAF CC[C@H]1[C@H](O)N2[C@H]3C[C@@H]1[C@@H]1[C@@H]2C[C@@]2(c4ccccc4N(C)[C@H]32)[C@H]1O 102697685 CJDRUOGAGYHKKD-CEQOAYPBSA-N 326.440 1.555 0 1 EDAF O=C(O)CN1CC(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O 27751742 PGDXJCJQADDROZ-UHFFFAOYSA-N 339.760 1.799 0 1 EDAF O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccccc1F 103199611 CTVYIEFOSQDLJS-CQSZACIVSA-N 344.367 1.960 0 1 EDAF CNC(=O)[C@H](NCc1ccc(OCc2ccccc2)cc1)[C@@H](C)O 27652620 CNZVZXXYGVKPDE-RDTXWAMCSA-N 328.412 1.851 0 1 EDAF CNC(=O)n1nc(-c2ccc(N)cc2)c2cc3c(cc2c1=O)OCO3 29551853 SVGDZXBIWGMHGV-UHFFFAOYSA-N 338.323 1.562 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCNCC3)nc21 26825551 GOHXUNXBGQICNU-UHFFFAOYSA-N 336.779 1.178 0 1 EDAF CNC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(C)c2)cc1 27656190 WCRIROWJHOZTLP-GOSISDBHSA-N 328.412 1.771 0 1 EDAF O=C1C[C@H](CCCO)C[C@@H]2[C@@H]3CCCN4CCC[C@@H]([C@@H](CO)N12)[C@@H]34 2356577504 FUKBEETUNBVJIO-RFRLJHHNSA-N 336.476 1.231 0 1 EDAF CCOC(=O)c1ccc(NC(=O)c2ncn3c2C(=O)NC[C@H]3C)cc1 61921853 HGMFMVDNWIKPDJ-SNVBAGLBSA-N 342.355 1.617 0 3 EDAF CO[C@@H]1C(=O)CC[C@](O)(CCl)[C@]1(O)[C@]1(C)O[C@H]1CC=C(C)C 13368895 NZVBMSJIHBRYNA-CQJMVSDSSA-N 332.824 1.579 0 1 EDAF biogenic O=C(O)CCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O 96911150 NKIHVNIYEXXIHF-UHFFFAOYSA-N 345.399 1.445 0 1 EDAF CN1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1 653857051 VVLACVAODOBZQZ-UHFFFAOYSA-N 328.416 1.249 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H]2c3cc4c(O)nc(O)nc4nc3[C@@H]2C1 587558927 VGRACSUSDHTLGJ-NXEZZACHSA-N 330.344 1.868 0 1 EDAF Cn1cc(-c2ncc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)s2)cn1 587022009 SNKTYSXLHNJSBM-UHFFFAOYSA-N 332.780 1.894 0 1 EDAF Nc1ncc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c(O)n1 587253341 IGWZFIJPYVQEQC-UHFFFAOYSA-N 333.355 2.139 0 1 EDAF CN(Cc1nc2ccc(C(=N)N)cc2[nH]1)S(=O)(=O)c1cccnc1 586928409 AAQATRHFUSNQJW-UHFFFAOYSA-N 344.400 1.063 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cnc3c(c1)OCCO3)NCC2 962926270 AVDFLLUZAQYCSN-KRWDZBQOSA-N 339.395 1.790 0 1 EDAF COc1ccccc1CN=c1[nH]c(-c2ccccc2CO)nc(=N)[nH]1 1857606440 PZKBTCHZERSVDX-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF O=C(/C=c1\[nH]c(=O)/c(=C/c2cccnc2)s1)c1ccc(Cl)cc1 100293439 MZCCGFJPOGPWEV-IZKYPSLPSA-N 342.807 1.977 0 1 EDAF CC(=O)OCCN1N=C(c2ccc(-n3ccnc3)cc2)CCC1=O 29208311 QDKYMOCYYLVOKI-UHFFFAOYSA-N 326.356 1.762 0 1 EDAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(O)C=C2CC[C@H](OC(C)=O)[C@H](C)[C@@]21C 2356615225 ADUFGFCEYIJGTE-UHBORPAQSA-N 336.384 1.871 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCC(F)(F)CC3)[C@@H]2O)c1 2356639009 ADSOZTZMXSPTHW-QTVXIADOSA-N 343.374 1.385 0 1 EDAF O=c1cc(N2CCOCC2)[nH]c(Cc2nc3ccc(F)cc3o2)n1 84724989 RZFFFXNHXBKXSF-UHFFFAOYSA-N 330.319 1.478 0 1 EDAF C[C@H]1CN(C)C(=O)c2ccccc2O[C@H]1CN(C)S(C)(=O)=O 95661630 MWXQLBGMJXTGDY-FZMZJTMJSA-N 326.418 1.047 0 1 EDAF C/C=C/C(=O)O[C@@H]1/C=C\[C@H](O)[C@H](OC(C)=O)CCC(=O)O[C@H]1C 618006104 GXBAKQFLYWSOJH-DYMUGCASSA-N 326.345 1.049 0 1 EDAF CC[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)CCC1=O 473128638 DKEQYEFJDQJXPI-HNNXBMFYSA-N 329.400 1.263 0 1 EDAF Cc1cc(CN2C[C@H]3COC[C@@]3(CNC(=O)c3ccsc3)C2)no1 299842240 DSGJYARIZJOQKA-WMLDXEAASA-N 347.440 1.923 0 1 EDAF COCCN1C(=O)C[C@]2(C=C1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439909 XMLQLVWPDFEPHF-KUHUBIRLSA-N 343.379 1.964 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nnn(C)n2)N1 587760408 PKQWMCRFSQSFSB-KBUNVGBDSA-N 326.173 1.735 0 1 EDAF O=C(NCc1nc2c(O)nc(O)nc2[nH]1)c1cc2c(s1)CCC2 587035771 ZUEJNWMBGYBNLZ-UHFFFAOYSA-N 331.357 1.244 0 1 EDAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c(O)nc(N)nc2[nH]1 587040221 LSKULAGVKQNBPY-LURJTMIESA-N 338.393 1.623 0 1 EDAF COc1cncc(N)c1-c1nc2cc(S(=O)(=O)N(C)C)ccc2[nH]1 587253676 GOCDCFFUEYVKMC-UHFFFAOYSA-N 347.400 1.466 0 1 EDAF COCCSc1nncc(-c2cnnc(SCCOC)n2)n1 1857578241 YFEYMNNVWQEKRY-UHFFFAOYSA-N 340.434 1.201 0 1 EDAF CC(=O)NC[C@@H]1CN(c2ccc(C(C)=O)c([S@@](C)=O)c2)C(=O)O1 11524868 YAVVBRBWPASQTE-SPSFWMDKSA-N 338.385 1.088 0 1 EDAF O=c1sn(-c2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1 13985232 PXWXNAFIGGDIKD-UHFFFAOYSA-N 328.349 1.838 0 1 EDAF COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)/C=C\[C@@H](C)CNC2=O 169323405 ANSZYEVHHKJKNE-AXYBJDLVSA-N 333.384 1.462 0 1 EDAF CCCCCCn1nnnc1Sc1c(OC)nc(=N)[nH]c1OC 1857605375 ARMDPWJKQLDKPD-UHFFFAOYSA-N 339.425 1.624 0 1 EDAF Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1 414495 FPBXMVVWJINJPA-UHFFFAOYSA-N 334.383 1.902 0 3 EDAF C[C@H](O)C[C@@H]1C[C@H]2N3COC[C@H]1[C@H]3C[C@@]21C(=O)Nc2ccccc21 2356336699 PYNJMVMYCWTBLH-MNKOWNDASA-N 328.412 1.714 0 1 EDAF CCN1CCC[C@@H]1CNC(=O)c1nnc(Cc2ccccc2OC)o1 6840020 KSSANKCEEFCSIL-CQSZACIVSA-N 344.415 1.883 0 1 EDAF C/C=C/C=C/C(=O)O[C@@H]1CC/C=C/[C@@H](O)[C@H](O)[C@H](CCC)OC1=O 8552035 TXPRZPDVUZCNLB-WAHAURRGSA-N 338.400 1.814 0 1 EDAF CCOC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 28099762 ANSRIYMZFWTOQT-XJFOESAGSA-N 333.340 1.680 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2F)[C@@H]1O)c1ccccc1 2356559712 IUGVDCCFFABLJJ-BZSNNMDCSA-N 344.386 1.474 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C[C@@H]2C=C1[C@](O)(c1ccccc1)c1ccccn1 28655156 HJKICPDOSDEUDV-UUFLLZRUSA-N 346.386 1.782 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@](C)([C@@H]1CC[C@](C)(O)[C@@H](O)C1)O2 27558239 UZFNIGMSWUTAOE-UWBRSLPISA-N 336.384 1.999 0 1 EDAF C[C@@H]1OC=C(C(=O)O)[C@@H]2CC3=c4[nH]c5ccccc5c4=CCN3C[C@@H]12 2356814504 CIIGIFZTXDJWEZ-GLQYFDAESA-N 336.391 1.396 0 1 EDAF COC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccc(C)cc2)[C@H]1c1ccco1 504215121 MMAUNMMEUYYORX-HRCADAONSA-N 329.352 1.822 0 1 EDAF biogenic COc1c(O)cc2c(c1O)C(=O)[C@@]1(O)c3ccccc3OC[C@H]1O2 14557207 GNGABVCNKFOTCV-SJKOYZFVSA-N 330.292 1.330 0 1 EDAF biogenic O[C@](CNCc1ccncc1)(Cn1cncn1)c1ccc(F)cc1F 40391213 IOYUJOQXGIHYAW-QGZVFWFLSA-N 345.353 1.629 0 1 EDAF Cc1nc(C)c(CN2CCN(C(=O)c3ccncc3)CC2)nc1C 40949939 BEPBLGMEKGTGLV-UHFFFAOYSA-N 325.416 1.755 0 1 EDAF COC(=O)[C@@H]1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12 222773320 CRIIDFPLOBDCDK-SPOVBQPXSA-N 327.336 1.673 0 1 EDAF C[C@@H](CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21 142645681 JGAKWXRJHZBKGQ-ZETCQYMHSA-N 325.332 1.352 0 1 EDAF C[C@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 653780489 NZMSADXKDPFLDP-QWHCGFSZSA-N 347.390 1.258 0 1 EDAF CN(C[C@H]1[C@H]2CNC[C@H]21)C(=O)C(O)(c1ccccc1)c1ccccc1 914431274 AARSINSGAQDAKQ-REPLKXPHSA-N 336.435 1.846 0 1 EDAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1cn2c(n1)CNCC2 963030862 FRZQPWSDSTVWCK-LJQANCHMSA-N 335.411 1.778 0 1 EDAF Nc1cccc(CNC(=O)[C@@H]2Cn3c(cc4ccccc43)C(=O)N2)c1 1772638307 JCENODYGHLYFSA-HNNXBMFYSA-N 334.379 1.652 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@]2(C)[C@H](C(=O)OC)[C@H]1c1ccc[nH]1 5757483 WJVLFMVJYIMZOE-GRDNDAEWSA-N 334.372 1.397 0 1 EDAF COc1c2occc2c([C@H](O)[C@@H](O)C(C)(C)O)c2ccc(=O)oc12 14765656 KKURXOIGLKTDKW-BLLLJJGKSA-N 334.324 1.713 0 1 EDAF biogenic O=C(NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@@H]1O)c1ccccc1 2356327981 MOZDFHCKPLCKEJ-BZSNNMDCSA-N 344.386 1.474 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3Cl)[C@H]2O)c1 2356297346 RXLPYBOFPHTMTA-HMDCTGQHSA-N 349.818 1.660 0 1 EDAF [O-][n+]1nc(NCOCc2ccc(Cl)cc2)[n+]([O-])c2ccccc21 102807247 PMPZSTSHJXAGDT-UHFFFAOYSA-N 332.747 1.741 0 1 EDAF COCC(=O)NC[C@@H]1Cn2cc(-c3ccc(OC)cc3)nc2CO1 2356299087 WCXFOFWGNUVVNL-CQSZACIVSA-N 331.372 1.220 0 1 EDAF Cn1ncc2cc(S(N)(=O)=O)c(Sc3ccccc3)cc2c1=O 28019452 OAJMFGVIGJRMCD-UHFFFAOYSA-N 347.421 1.732 0 1 EDAF Cc1ccsc1CCNC(=O)c1cnc(N2CCOCC2)nc1C 21035475 UZUITZBXYGAMQU-UHFFFAOYSA-N 346.456 1.964 0 1 EDAF N=C(N)c1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 28109100 HPPDBURQBQDOOY-UHFFFAOYSA-N 333.373 1.262 0 1 EDAF O=C1NCCN(C(=O)c2cn3ccsc3n2)[C@@H]1c1cccc(F)c1 65534787 PLGAVDMWMIMHCG-CYBMUJFWSA-N 344.371 1.848 0 1 EDAF COC(=O)[C@]1(CC(=O)c2cc(O)ccc2O)CC[C@H]([C@H](C)CO)O1 2356728506 LSZVUGCMASOQBS-IGGJQXEISA-N 338.356 1.390 0 1 EDAF CS[C@]1(CO)C(=O)N2c3ccccc3C[C@@]2(SC)C(=O)N1C 2356806300 VRMGNHSNVZMDQN-HUUCEWRRSA-N 338.454 1.159 0 1 EDAF CC[C@@H](C)c1nc(OC)c([C@@H](O)c2ccc(O)cc2)n(OC)c1=O 14696023 MWAGOLSZSGXJKX-BMIGLBTASA-N 334.372 1.611 0 1 EDAF biogenic CCCNC(=O)c1nnc2n1CCN(C(=O)c1ccccc1OC)C2 74376068 DCBLDJJBPBEBCM-UHFFFAOYSA-N 343.387 1.083 0 3 EDAF CCCC[C@H](CC)CNC(=O)c1cccc(-n2ncc(=O)[nH]c2=O)c1 71333270 UIKNZDMPWUUABG-ZDUSSCGKSA-N 344.415 1.867 0 1 EDAF C[C@@H](CN(C)c1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 40511607 YKAVVWFTRZKVQQ-UGSOOPFHSA-N 343.427 1.639 0 1 EDAF COc1ccc(Cl)cc1-c1cc(NC(=O)[C@@H]2CNC(=O)N2)[nH]n1 89466088 MOUZQOISBDKCEK-JTQLQIEISA-N 335.751 1.359 0 1 EDAF COc1cc(OC)cc(-c2nc(C(=O)N3CCNCC3)cs2)c1 82086321 OUJHNURDVARYRV-UHFFFAOYSA-N 333.413 1.873 0 1 EDAF COc1cc(-c2csc(NC(=O)C(=O)O)n2)cc(OC)c1OC 40466919 DQXWQXMZPFOFLI-UHFFFAOYSA-N 338.341 1.859 0 1 EDAF COc1ccc(C(=O)O[C@H]2C[C@@H]3CC[C@H](C2)N3CCO)cc1OC 238743324 ICGVSHNUJINVSR-QDMKHBRRSA-N 335.400 1.848 0 1 EDAF C[C@H]1Oc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C12COC2 149271420 VFWRHIJUHBWEBW-ZMZPIMSZSA-N 338.367 1.481 0 1 EDAF CCCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@H]3N)C[C@@H]1O 261133474 LPPXLESBELOVPC-HEHGZKQESA-N 337.493 1.561 0 1 EDAF COc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1C 587204736 SHYSROAZXHQBFY-CYBMUJFWSA-N 332.404 1.959 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccnc(Br)c2[nH]1 587259882 OEUVBDLHCNXAGA-LURJTMIESA-N 327.186 1.169 0 1 EDAF c1cc2[nH]c(-c3ccc(C4=NCCN4)s3)nc2cc1C1=NCCN1 1772651532 ZBNFFBVWDQMAFO-UHFFFAOYSA-N 336.424 1.991 0 1 EDAF O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356420234 STOOUGSLXAJZTB-LJIZCISZSA-N 335.791 1.352 0 1 EDAF COc1cccc2c1N[C@H](O)[C@@H]1CC(C=CC(=O)N(C)C)=CN1C2=O 2356391014 OQMYRVPMCIOFHL-SUMWQHHRSA-N 343.383 1.182 0 1 EDAF O=C(CCN1N=C(c2ccccc2)CCC1=O)NC[C@H]1CCCO1 4710053 MLSYZSBLROCREU-OAHLLOKOSA-N 329.400 1.698 0 3 EDAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]34C)[C@@H]1CCC2=O 6067865 ONHQGXIEYFYVDF-MESRZZFMSA-N 338.444 1.016 0 1 EDAF Cc1nn(CCCC(=O)NCc2ccc(F)cc2)c(=O)c2nccn12 6750499 LJSWMHLXTPLGRP-UHFFFAOYSA-N 343.362 1.435 0 3 EDAF CCCn1c(=O)c2nc([C@H]3CCC[C@H](N)C3)[nH]c2n(CCC)c1=O 29555688 UJIBBITWRBXXCH-RYUDHWBXSA-N 333.436 1.691 0 1 EDAF COC1=C[C@@]23CCCN2C[C@H](O)c2cc4c(cc2[C@@H]3[C@H]1O)OCO4 238761060 SZCHXNLVRKQEGO-PSMGESJCSA-N 331.368 1.285 0 1 EDAF Cc1cccc(CN2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)n1 299842518 HOTIEDKRFRRPMF-IAGOWNOFSA-N 325.416 1.518 0 1 EDAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401222 UFPTVRYXEAYVBF-FDVIWLFQSA-N 344.411 1.937 0 1 EDAF CCOC(=O)C(F)(F)[C@@H]1CCc2nc3nc(O)nc(O)c3cc21 587368404 JRCDSEIFBYDATK-MRVPVSSYSA-N 325.271 1.664 0 1 EDAF Cc1ccnc2c1CCN[C@@]21C(=O)Nc2cc3c(cc21)OCCCO3 963070637 PGBXQDCZULIAHS-LJQANCHMSA-N 337.379 1.893 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2cn(C/C(F)=C/CN)nn2)cc1 1857609057 BJDMCRTVXBNOKL-GHXNOFRVSA-N 339.396 1.008 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F 224763 UKTZPUANWLOTRE-NUMJRFHMSA-N 328.343 1.961 0 1 EDAF CC[C@@H](C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O 2457921 LRJUCCMRTBREAY-GFCCVEGCSA-N 329.400 1.341 0 3 EDAF CCn1c(=O)c2[nH]c(-c3ccc(Cl)cc3N)nc2n(CC)c1=O 26015856 NNJRJJBASPAHEQ-UHFFFAOYSA-N 333.779 1.829 0 1 EDAF C[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)O[C@@H]([C@H](C)C=CC(=O)O)[C@H](C)[C@@H](O)[C@H]2C 2356470055 LLALUPXXNUSSKT-OYMWTKFHSA-N 342.432 1.797 0 1 EDAF COC1=CC[C@@]23CCN(C)[C@@]24C[C@@H](O[C@@]14O)c1ccc(OC)c(O)c13 2356534545 MLEYOIRGICHLGN-RPTUDFQQSA-N 345.395 1.811 0 1 EDAF O=C(O)CNC(=O)C(=O)c1c[nH]c2ccc(Br)cc12 27557853 FXEWSSVLSAEWLC-UHFFFAOYSA-N 325.118 1.314 0 1 EDAF CCOC(=O)/C(C)=C\[C@@]1(C)O[C@@H](C)[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O 31905808 ATKWMARGMORDPP-ZXFOITDLSA-N 342.388 1.927 0 1 EDAF CC[C@@H](C)c1nc(OC)c([C@H](O)c2ccc(O)cc2)n(OC)c1=O 14696027 MWAGOLSZSGXJKX-MEBBXXQBSA-N 334.372 1.611 0 1 EDAF biogenic CCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](C)CN2 82211223 JNGAGQORJGTMBD-NSHDSACASA-N 330.388 1.724 0 1 EDAF O=S(=O)(NC[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)c1ccccc1 95895570 YYXBLVOFVHCWHJ-BRWVUGGUSA-N 332.425 1.081 0 1 EDAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC)CCN2C[C@H]1c1ccccc1 299852134 NXARRUTYIORTLT-XHSDSOJGSA-N 332.400 1.716 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(C(=O)OC)cccc3[nH]2)n(C)c1 586947309 LTQJIXAQQAYEQQ-UHFFFAOYSA-N 348.384 1.263 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3cnc(Cl)[nH]c-3n2)CC1 586952355 IXZMIDJFKKWZOA-UHFFFAOYSA-N 343.840 1.877 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587205211 ZWMWSBMWUIZSKB-IUODEOHRSA-N 346.391 1.365 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 586923284 IPIXDHYFKIWITM-CQSZACIVSA-N 348.388 1.135 0 1 EDAF COc1cccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586939631 QGCRSUAMDCIFSC-VIFPVBQESA-N 335.389 1.345 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](O)[C@H](O)CO)N1 587832666 KTMZOANZZDCNBB-GJQYBOSGSA-N 348.212 1.052 0 1 EDAF COC(=O)C1=CN(CCc2ccc(O)cc2)C(=O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C 15121270 QAUCSANHJLYHKL-OFIKQIQMSA-N 345.395 1.467 0 1 EDAF biogenic O=C(N[C@@H]1CN(Cc2ccccn2)CCC[C@H]1O)c1ccc(O)cc1 15672246 WDOFXLLPEDOFMW-QZTJIDSGSA-N 341.411 1.543 0 1 EDAF biogenic CCn1c2c(c(=O)n(CC3CC3)c1=O)CN(Cc1ccccc1)CC2 1857611481 INYAOMAVLCYIGJ-UHFFFAOYSA-N 339.439 1.998 0 1 EDAF N[C@H]1CCN(c2cc3c(cc2F)n2ccnc2c(=O)n3C2CC2)C1 1857640774 FBYRCTKKXBIHCM-JTQLQIEISA-N 327.363 1.661 0 1 EDAF O=C(O)CNC(=O)c1cc(NC(=O)c2cc3ccccc3[nH]2)c[nH]1 1857643328 YVJDZSRZFIADFB-UHFFFAOYSA-N 326.312 1.563 0 1 EDAF CN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 103173657 CHVXRAFSZPMVNU-UHFFFAOYSA-N 343.452 1.705 0 1 EDAF N=C(N)c1ccc([C@H]2Cc3cc(C(=N)N)ccc3S2(=O)=O)cc1 58533695 SCDXVTQNHMOPSG-CQSZACIVSA-N 328.397 1.326 0 1 EDAF NC(=O)c1ccc([C@@H]2C[C@H]2C(=O)N2CCN(C3CCC3)CC2)cc1 59049815 VCQZCDSEWSFTPO-DLBZAZTESA-N 327.428 1.586 0 1 EDAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1N2C 2356328781 HMSYCWNYGYVPME-UYTYNIKBSA-N 347.411 1.473 0 1 EDAF Cc1nc2ccccn2c1[C@H](C)SCC/N=c1/c(O)c(O)c1=N 26290506 LBTNFYDBOKWHDX-GRJHOFSTSA-N 330.413 1.804 0 1 EDAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)C3CC3)CCN21 2356562054 MCEOBIGQRBUFSH-AZUAARDMSA-N 343.471 1.176 0 1 EDAF COc1ccc([C@@H]2Oc3c(OC)c(O)cc(O)c3C(=O)[C@@H]2O)cc1O 14436409 YOIIYWWZNCKVFN-GJZGRUSLSA-N 348.307 1.498 0 1 EDAF biogenic CCCCNC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3)CO[C@H]12 45257651 OPBYIALTDBGBEL-QKPAOTATSA-N 349.383 1.905 0 1 EDAF O[C@]1(c2cn(-c3ccc(Br)cc3)nn2)CN2CCC1CC2 220709218 QTBOWLAFSRUVOJ-OAHLLOKOSA-N 349.232 1.943 0 1 EDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1O 195279387 AKBSQCFRRYJKJD-JYILRKAJSA-N 327.340 1.278 0 1 EDAF CCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1 40935189 YRMKYPWZCXCYAS-CYBMUJFWSA-N 343.393 1.918 0 1 EDAF O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2ccncc2)C(=O)C1 98083607 WUIOHCIQBGGNPK-UHFFFAOYSA-N 348.362 1.574 0 1 EDAF CCC(=O)N1CCC[C@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 473136534 SFOATAVNXFFWRM-LBPRGKRZSA-N 329.360 1.612 0 1 EDAF Cc1cc(CN2CCN3C[C@H](c4ccccc4)[C@@H](CO)[C@H]3C2)on1 299850668 CPOUHFLEDNYFSO-GUDVDZBRSA-N 327.428 1.875 0 1 EDAF Cc1nnc2n1C[C@@H](C(=O)n1ncc3ccc(Cl)cc3c1=O)CC2 587654857 ORYURMBGYMYXRK-NSHDSACASA-N 343.774 1.853 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(F)c(-n4cccn4)cc3[nH]2)c1 586930802 YVZMZKPFTCTETI-UHFFFAOYSA-N 346.347 1.530 0 1 EDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587040857 CPCOYMKTIQDFBP-LURJTMIESA-N 340.840 1.991 0 1 EDAF NS(=O)(=O)c1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586924750 VBOQJCBZMATUPV-UHFFFAOYSA-N 343.430 1.068 0 1 EDAF COC(=O)c1ccc(CNC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 5520260 ADAWEUHCYBVIDX-VNQPRFMTSA-N 343.379 1.845 0 1 EDAF CC1(C)OC[C@H](COC(=O)NCn2cc(-c3ccccc3)nn2)O1 5541537 VUCROCAHMGVTQA-ZDUSSCGKSA-N 332.360 1.780 0 1 EDAF CCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)nc(O)cc12 13650474 OQUAOWXJZORHNO-UHFFFAOYSA-N 345.378 1.266 0 1 EDAF O=C1c2c(O)cccc2C(SC[C@H](O)CO)c2cccc(O)c21 13757255 OSPVGSCAHAGHKQ-SECBINFHSA-N 332.377 1.818 0 1 EDAF C[C@]12C(=O)O[C@@H]3C[C@@H]4[C@@H]5OC(=O)C=C5CC[C@@H]4[C@@]4(CC[C@@]1(O)OC4)[C@H]32 2356336148 HBULZWGUSKUARX-GOYQUXBHSA-N 346.379 1.315 0 1 EDAF C[C@]12CC[C@@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@]12O)[C@](O)(CO)C3 2356336584 LUDCZDMFSBTRDU-URHPPCRLSA-N 348.439 1.693 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3ccccc3)nc2n1 21178267 UPQNJMCOYGYICN-UHFFFAOYSA-N 327.344 1.548 0 1 EDAF CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1 2356590468 OBOZDKUHOSJXEH-BZUAXINKSA-N 340.537 1.453 0 1 EDAF CCOC(=O)Cn1cc(Cn2c3ccccc3c(=O)n2C(C)C)nn1 72142579 GDHJYZRBDOEETM-UHFFFAOYSA-N 343.387 1.587 0 3 EDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@](O)(C[C@@H](C)O)CC3=O 13436841 QGFGXMPCPASZLG-DYBLOJMWSA-N 332.352 1.891 0 1 EDAF biogenic CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(N)=O 82082264 NIRSDWIWUDMLCH-ZDUSSCGKSA-N 331.328 1.310 0 1 EDAF CN1CC[C@H]2c3ccccc3N3[C@@H](O)C[C@H](C4=CCOC4=O)C[C@H]1[C@H]23 40861752 ZKIUNXNZAGMWLK-DIRVCLHFSA-N 340.423 1.875 0 1 EDAF COCCN1C(=O)COc2ccccc2[C@H]1C(=O)NC1CCCC1 95566396 BDMNHGIUXHHNHD-KRWDZBQOSA-N 332.400 1.654 0 3 EDAF O=S(=O)(N[C@@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1)C1CC1 473247553 FVJFFLCYQKEHRD-NXEZZACHSA-N 346.416 1.324 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@@H](CN[C@H]4C(=O)O)C1)[C@@H](C2)C3=O 587438228 DETUCARCOJKLGZ-ISQLVMEXSA-N 343.379 1.654 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cnnc(O)c3[nH]2)cc1 586926379 OVSQHVZCFHPQDL-UHFFFAOYSA-N 346.368 1.278 0 1 EDAF O=C(c1ccc2nc(C=C3CCC3)[nH]c2c1)N1CCN(CCO)CC1 587965116 NWKGJFPQFHHATQ-UHFFFAOYSA-N 340.427 1.880 0 1 EDAF COc1cc(-c2nc3c(O)nc(O)nc3[nH]2)nn1-c1ccccc1F 587157139 WQRBKCDUVADQEW-UHFFFAOYSA-N 342.290 1.765 0 1 EDAF CN=c1nc(C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]s1 587453704 SABCNRHTIXLNQX-QLJPJBMISA-N 331.397 1.759 0 1 EDAF Oc1nc(O)c2ccc(CCc3ccc(OC[C@H]4CO4)cc3)nc2n1 587562828 LWYBEXHFVIAAOK-AWEZNQCLSA-N 339.351 1.999 0 1 EDAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(C(C)=O)CC2(C)C)C1 2356344871 QQSXTRYOVPDVFQ-OAHLLOKOSA-N 345.443 1.462 0 1 EDAF C[C@@H]1C[C@@]2(C)CC(=O)O[C@@H]3CCN4CC[C@@H](COC(=O)[C@]1(C)O2)[C@H]34 6468431 DNEINKNDPRUHLP-KBTBUAAOSA-N 337.416 1.513 0 1 EDAF COc1cc(O)cc2c1C[C@@H](O)[C@@H](c1cc(O)c(OC)c(O)c1)O2 6483714 BOQRGNNIHUELJI-CZUORRHYSA-N 334.324 1.858 0 1 EDAF biogenic COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCCC1)S2 6942557 FIVWIXJEAUIOBP-INIZCTEOSA-N 335.429 1.529 0 1 EDAF CCOc1ccccc1C1=N/C(=C2\C=c3ccc(C)cc3=NC2=O)NO1 104009050 AIUIKHBSJFWEOD-SDXDJHTJSA-N 347.374 1.527 0 3 EDAF O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1 100009121 VJODTSFDHLSWMW-ZQDZILKHSA-N 336.413 1.122 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccccc3)[C@H]2O)c1 2356295132 FUNYWRPTJNREPV-LJIZCISZSA-N 344.371 1.039 0 1 EDAF COC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(OC)c(OC)c3c21 101634534 CMUWVXAFOAEMLK-LURJTMIESA-N 334.280 1.359 0 1 EDAF OC[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5 28766433 BTDBEHJEPKRBOL-NOYHWAJDSA-N 331.412 1.714 0 1 EDAF CNC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(OC)c2)cc1 27646377 JBUKURRUDKYCAE-GOSISDBHSA-N 344.411 1.471 0 1 EDAF C[C@@H]1C=C[C@H]2[C@H](CCC[C@H]2O)[C@H]1c1cc(NCCO)c(C=O)c(=O)o1 2356451810 RNNBHSZAAMKUBX-DSXGEBMQSA-N 347.411 1.923 0 1 EDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2OC[C@](C)(O)[C@@H]2O)c1C 2356712410 BKIWXDGTJBVMPR-QGTPRVQTSA-N 334.368 1.593 0 1 EDAF Cc1nc2c(c(NC[C@H]3Cc4ccccc4CN3C)n1)CCNCC2 72426831 BGIZADZTSCQLDU-QGZVFWFLSA-N 337.471 1.942 0 1 EDAF CC(C)(Cc1ccccc1)NC(=O)CCCn1ccc(=O)[nH]c1=O 84653697 RKWVCLJEOKYOGV-UHFFFAOYSA-N 329.400 1.454 0 1 EDAF COc1cc(C(=N)N)ccc1-c1cn(-c2cccc(C(=N)N)c2)nn1 45302776 KDZZNTMZMWRAPR-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CCc1nc(C(=O)N[C@H](C)C(=O)OCC(C)(C)N(C)C)cs1 82070859 LXPUHWDVBNEZHL-SNVBAGLBSA-N 327.450 1.707 0 1 EDAF CCOC(=O)C[C@@H](C)Nc1nc(N2CCCN(C)CC2)ncc1C 82202365 WTOALMDBYWLMQZ-CQSZACIVSA-N 335.452 1.681 0 1 EDAF CCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95676524 ZOKIFIDHVZYURK-OWCLPIDISA-N 338.448 1.284 0 1 EDAF CN1O[C@@H](n2cc3cc(-c4ccccc4)oc3nc2=O)C[C@H]1CO 96935181 CUTCVWQUCQRXDV-DZGCQCFKSA-N 327.340 1.783 0 1 EDAF Cn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O 95593043 RQLGXOPACNRPQG-RMKNXTFCSA-N 330.775 1.795 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cccs1 618013890 BVJKRTBQQITXSB-GHJWDPDVSA-N 344.440 1.572 0 1 EDAF Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(CC(C)C)c(=O)n2C 299861963 IXFXLSWHAVLZMR-UHFFFAOYSA-N 342.399 1.975 0 1 EDAF N=c1nc(N2CCC(C(=O)O)CC2)c2c([nH]1)[nH]c1ccc(O)cc12 653606718 LUZPGGAIJXKUCR-UHFFFAOYSA-N 327.344 1.530 0 1 EDAF Nc1nccnc1C(=O)NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1 653918485 SRZPMCPSSXRMSW-CQSZACIVSA-N 349.803 1.631 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2nc(Cl)c[nH]c-2n1 587232134 UNQKEAJIWZPUTA-ZJUUUORDSA-N 337.811 1.994 0 1 EDAF CCOC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F 19898621 GDGRQDVRZXBEGA-BREBYQMCSA-N 332.278 1.471 0 1 EDAF CCCCNC(=O)[C@H](NC(=O)c1cnccn1)C(=O)c1ccccc1 169304784 MZIPQZYJHGYRJL-OAHLLOKOSA-N 340.383 1.374 0 3 EDAF CCC[C@]1(C(=O)OCC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169333357 NLZNOCHSXSJILW-FJZAXULXSA-N 334.372 1.257 0 1 EDAF C[C@]12CC=C3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)[C@@H]3O 2356336578 LRJJWHNBXAUSGE-DYCZUEEQSA-N 346.423 1.674 0 1 EDAF N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O 66079308 SMUMZRSAMBQLRE-GJZGRUSLSA-N 338.415 1.067 0 1 EDAF O=C1O[C@H](c2ccoc2)C[C@@H]2[C@@H]1CC[C@H]1[C@H]2[C@H]2C=C[C@@]1(O)C(=O)O2 2356596626 OKIIUWUOOIYUGL-ZRGUGPCDSA-N 330.336 1.753 0 1 EDAF CCCc1nc(C)c2c(S(C)(=O)=O)nc3ccc(OC)nc3n12 49110317 OQCOTUFOPUUTPJ-UHFFFAOYSA-N 334.401 1.951 0 1 EDAF CN(C)CCOC(=O)CN(C)C(=O)c1csc(-c2ccccc2)n1 82088101 SMNRMNWXLDITQC-UHFFFAOYSA-N 347.440 1.987 0 1 EDAF CSCCc1nc2nc(N3CCCC[C@H]3CCO)ccc2[nH]c1=O 82231589 HYTXWMGNURZQOV-LBPRGKRZSA-N 348.472 1.965 0 1 EDAF CC(C)NC(=O)[C@@]1(C)CSCC(=O)N1CCOc1ccccc1 199233352 OYRUBBKVSTXDDS-QGZVFWFLSA-N 336.457 1.924 0 3 EDAF COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@@H](C)NC2=O)cc1 95662689 ASJCEZPPVFLSCI-UKRRQHHQSA-N 344.415 1.571 0 1 EDAF CC[C@@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@@H](O)[C@@H]31 254047224 WYDZMORYICOMBG-SECMYRCDSA-N 328.456 1.502 0 3 EDAF O=S(=O)(c1cccc(F)c1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1 299842210 LSQUYICBBKBOOF-GJZGRUSLSA-N 348.403 1.658 0 1 EDAF CC(=O)N1[C@@H](Cn2cncn2)C[C@H]2CN(Cc3ccccn3)CC[C@H]21 299841965 GHAWHSSZFSMMCJ-CGTJXYLNSA-N 340.431 1.185 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586941549 AYOHOUJLNQLHMZ-UHFFFAOYSA-N 326.275 1.275 0 1 EDAF Cc1cnc(Cl)c2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc12 586922370 UEHKIPKURPOKED-UHFFFAOYSA-N 339.808 1.768 0 1 EDAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586940185 WSXHKBUQAWONEN-SECBINFHSA-N 347.400 1.802 0 1 EDAF CCOC(=O)[C@]1(c2cnn(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430436 FMEZDHFEDDPYEL-FZKQIMNGSA-N 342.351 1.635 0 1 EDAF NCCOCCOCCc1nc2cccc(OC(F)(F)F)c2[nH]1 587246786 WEYTUKZDYBDCLZ-UHFFFAOYSA-N 333.310 1.996 0 1 EDAF O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1 147771617 RAQHEQUMRQUTAY-UHFFFAOYSA-N 343.435 1.986 0 1 EDAF O=C1CCCN1C[C@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 13490657 MIHYXXQFGBHDIL-MRXNPFEDSA-N 337.851 1.445 0 1 EDAF CN(Cc1nc2ccccc2[nH]1)C[C@]1(O)CCCN(CC2CC2)C1=O 15066387 XJAYBKZDEXSFRK-LJQANCHMSA-N 342.443 1.758 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)O)[C@@H]([C@@H](C2)N31)N4C 169332746 VOUMVHRRAVBACH-MFOYBPGQSA-N 330.384 1.106 0 1 EDAF Cc1cc(C)c(OCCN2CCN(CCOCCO)CC2)c(C)c1 1857536843 BSTXBAMMOGURNN-UHFFFAOYSA-N 336.476 1.617 0 1 EDAF CC(C)(O)CNC(=O)c1cccc(COc2cc(CN)ncn2)c1 1857596586 HMDNPLJDWVYNCX-UHFFFAOYSA-N 330.388 1.015 0 1 EDAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)NCCO)cc1 4041330 XTZSTTYHNWGFLF-WBVHZDCISA-N 343.383 1.546 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@H]4[C@@H](C2)N(C)CC[C@]314 58482276 MYEYUQQXUIDIPN-DJPYQOSVSA-N 329.396 1.152 0 1 EDAF COc1ccc2oc(=O)c3c(c2c1)CCN(CCN1CCOCC1)C3 27760756 RYDDUKDPMAPYPL-UHFFFAOYSA-N 344.411 1.492 0 1 EDAF O=C(O)c1cn(C[C@H]2CCCN(c3cnc4ccccc4n3)C2)nn1 67540176 IZTRWEMQJONILP-LBPRGKRZSA-N 338.371 1.836 0 1 EDAF NS(=O)(=O)c1cn(CC(=O)c2ccc3ccccc3c2)ccc1=O 64485781 SQPQTOPKWPTTHU-UHFFFAOYSA-N 342.376 1.532 0 1 EDAF C[S@](=O)c1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1 28954077 GJUFSFYCNCEYEP-FDDCHVKYSA-N 326.421 1.888 0 1 EDAF NS(=O)(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1 26649582 UEUGMCJMIGAQCW-UHFFFAOYSA-N 327.369 1.930 0 1 EDAF CCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 71334105 QXFYAUMFJUGXTJ-UHFFFAOYSA-N 336.779 1.494 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2CCO 36177195 ZRAGLNJSRSYZFF-UGUYLWEFSA-N 333.384 1.230 0 1 EDAF CO[C@@H]1OC(=O)[C@@]2(C)CC(C)(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](C)[C@H]1[C@@]32O 238769104 GOGNSPHNRCZEML-RIVVHQBZSA-N 340.416 1.887 0 1 EDAF CS(=O)(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1Cl 473110069 USVYWZHVWJDPAW-UHFFFAOYSA-N 332.744 1.826 0 1 EDAF CCOC(=O)C1=C/C(=C2/C=C(C(=O)OCC)C=C[N+]2=O)N(O)C=C1 196164089 WHAWCTPTFIQPQN-BUHFOSPRSA-N 333.320 1.702 0 1 EDAF CCCCOc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1 5838146 PSQQQPVEEVZGTH-UHFFFAOYSA-N 339.221 1.916 0 1 EDAF N=C(N)c1ccc(C(=O)NCCc2ccc(OCC(=O)O)cc2)cc1 12616 FFZQRPHCKNQLFI-UHFFFAOYSA-N 341.367 1.407 0 1 EDAF Nc1cc(=O)n2c(C(=O)Nc3ccccc3)nn(-c3ccccc3)c2n1 481534 GYJCGMWIFAGXNO-UHFFFAOYSA-N 346.350 1.715 0 1 EDAF COc1cccc(CNC[C@@H]2COCc3nc4cccnc4n32)n1 2356299111 XKYQMOJWYRYXBF-CYBMUJFWSA-N 325.372 1.696 0 1 EDAF CS(=O)(=O)N1C[C@@H]2N[C@@H](C1)C2c1ccc(Br)cc1 100088970 IXMOKMJDSUAHQL-QWRGUYRKSA-N 331.235 1.148 0 1 EDAF CC(=O)NC[C@H]1CC(c2cc(F)c(N3CCNCC3)c(F)c2)=NO1 26828034 VBWDQBVFYQGVCE-GFCCVEGCSA-N 338.358 1.004 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCCC[C@@H]1O 28371084 OAYFBDCWIKYBAY-BFESSNOMSA-N 332.429 1.452 0 1 EDAF Sc1c2ncnc-2ncn1CCSc1[nH]cnc2ncnc1-2 102873343 NAJOAAQHHWFDMJ-UHFFFAOYSA-N 330.402 1.477 0 1 EDAF COc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)ccc1N 29123989 KCVXGEQCFGBKTB-UHFFFAOYSA-N 339.351 1.473 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCCN2CCOC[C@@H]12 28757099 RBUCRYZIRXSCST-KGLIPLIRSA-N 339.823 1.524 0 1 EDAF CN1CCN(C(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 20540286 WXRVZOTVLDSVPA-INIZCTEOSA-N 347.434 1.381 0 3 EDAF COc1ccccc1Cn1ccc(NCCc2cnc[nH]2)nc1=O 73156794 ZQXUXSWEXYSYLK-UHFFFAOYSA-N 325.372 1.678 0 1 EDAF CC(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1 72109034 VIUGBRHEHAGOFV-HOTGVXAUSA-N 330.388 1.097 0 1 EDAF in-vitro O=S(=O)(c1ccccn1)n1ccc2cc3c(cc21)CCNCC3 40405362 HQMMZOJQYXBMCZ-UHFFFAOYSA-N 327.409 1.962 0 1 EDAF CC(C)S(=O)(=O)[C@]1(C)CC[C@H]2[C@H]1[C@H]1C(=O)CC[C@]2(C)S1(=O)=O 238741550 DLZQDKRNFCVLCP-XKNKYKOPSA-N 348.486 1.513 0 1 EDAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1 95797835 OJNBYUMUJVWBBH-CMKODMSKSA-N 338.407 1.621 0 1 EDAF Cn1cccc1C(=O)NC[C@H]1C[C@@H]2CN(C(=O)c3ccco3)C[C@@H]2O1 96251661 IZUDEIZGNOVNKJ-IOASZLSFSA-N 343.383 1.278 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587260709 ZNYJPLWBMFKGSH-LBPRGKRZSA-N 342.330 1.742 0 1 EDAF O=C(O)[C@H]1C(c2nc3cncc(Br)c3[nH]2)[C@@H]1C(=O)O 587970686 MMMVMOQNAIGEEV-BQBZGAKWSA-N 326.106 1.219 0 1 EDAF O=C1C[C@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccco2)C1 5822419 LTUSPZGBSKQRAC-GHMZBOCLSA-N 342.307 1.455 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nc2ccccc2[nH]1 13163109 RJTTUJDDUGOVSG-LMHVJCSRSA-N 336.351 1.309 0 1 EDAF CS[C@]12CC3=CC=C[C@@H](O)[C@@H]3N1C(=O)[C@@](C)(SC)N(C)C2=O 13377831 LMIKSOSZXIDKTM-FKGLVLAHSA-N 340.470 1.055 0 1 EDAF biogenic Cc1cc(C)cc(C(=O)O[C@H]2C=C[C@H](n3ccc(=O)[nH]c3=O)C2)c1 169327494 MKFDSMCDCMFJSY-GJZGRUSLSA-N 326.352 1.880 0 1 EDAF COc1cccc2c1[C@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@@H]([C@@H](C2)N13)N4C 169332740 VOUMVHRRAVBACH-KAILXHQESA-N 330.384 1.106 0 1 EDAF COc1cc(CNC(=O)C(C)C)ccc1OC[C@@H](O)CNC(C)C 169336694 WUKLRJVTNGXEIX-HNNXBMFYSA-N 338.448 1.705 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4ncccn4)c3)CC2)c(=N)[nH]1 1857615334 WXVIHVXEWVXCGE-UHFFFAOYSA-N 348.414 1.085 0 1 EDAF C[C@@H]1O[C@]2(CC[C@H]3CN4[C@H]([C@H]5C[C@@H](C)C(=O)O5)CC[C@]42O3)CC1=O 2356424566 VYNRXBSYVPBXMO-QPUUSMOBSA-N 335.400 1.408 0 1 EDAF COC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)Cl 3254662 ITWKMUABELCSFB-AUTRQRHGSA-N 334.706 1.350 0 3 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C([C@@](O)(c3ccccc3)c3ccccn3)[C@@H]2C1 100067514 HJKICPDOSDEUDV-MCIRRHFISA-N 346.386 1.782 0 1 EDAF CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(OC)CCCCO1 26954050 WQMHXCBNCQITGG-BLLLJJGKSA-N 327.377 1.043 0 1 EDAF c1cc(-c2cn3cc(C4=NCCN4)ccc3n2)ccc1C1=NCCN1 27436103 QAGPJJOUFABZEW-UHFFFAOYSA-N 330.395 1.701 0 1 EDAF O=C1C[C@H](CCCO)C[C@@H]2[C@@H]3CCCN4CCC[C@H]([C@H]34)[C@@H](CO)N12 2356577501 FUKBEETUNBVJIO-DFUGEXAVSA-N 336.476 1.231 0 1 EDAF OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 72112960 DWXDHZYEUYQCQK-XLSIIYIISA-N 344.407 1.120 0 1 EDAF CCN(CC)CCNC(=O)c1ccc(I)nc1 40651324 DQAJOSWQJBTRKB-UHFFFAOYSA-N 347.200 1.758 0 1 EDAF Nc1nc(N)c2c(OCc3ccc(S(=O)(=O)O)cc3)cccc2n1 230498320 AVKNBINNLVQZGS-UHFFFAOYSA-N 346.368 1.620 0 1 EDAF in-vitro CC(C)CN(C[C@H]1N[C@H](CO)[C@H]1c1ccccc1)C(=O)CN(C)C 95895694 YLCFXOKZLCXWJQ-LMMKCTJWSA-N 333.476 1.149 0 1 EDAF CCNC(=O)[C@H](C)N[P@](=O)(O)CNC(=O)OCc1ccccc1 299844622 LINMDXWTQVBDTA-NSHDSACASA-N 343.320 1.170 0 1 EDAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c[nH]c(=N)[nH]c-4n3)cc2N1 587123262 HHBMQLYMCBEWOS-YLWLKBPMSA-N 338.297 1.888 0 1 EDAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c[nH]c(=N)[nH]c-4n3)cc2N1 587123259 HHBMQLYMCBEWOS-XNCJUZBTSA-N 338.297 1.888 0 1 EDAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 586950218 CRIPVBHLGOYRQT-UHFFFAOYSA-N 332.389 1.752 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(CC(=O)COC)[nH]c2c1 587563524 SIGBUCYBLUMMMX-UHFFFAOYSA-N 339.417 1.399 0 1 EDAF N[C@H](CS(=O)(=O)Cc1ccccc1)[C@H]1CC(Br)=NO1 1857564849 GELAYFHIUPQTDQ-GHMZBOCLSA-N 347.234 1.426 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)c(F)c21 13649590 VGZMCLVFNZOQGR-QMMMGPOBSA-N 337.326 1.535 0 1 EDAF NCc1cc(OCc2cccc(C(=O)NCc3cccnc3)c2)ncn1 1857546346 CZKNWGZTDPXZQD-UHFFFAOYSA-N 349.394 1.839 0 1 EDAF C[C@@H]1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 3949275 WDVOWOZFVGQRFP-MWLCHTKSSA-N 343.349 1.101 0 1 EDAF Cc1nn([C@@H](C)C(=O)NC[C@H]2CCCO2)c(=O)c2cc3occc3n12 4101156 HKGZTRVGKAGJFG-CMPLNLGQSA-N 344.371 1.407 0 3 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc2nccnc2c1 4223110 GPGPYGOXHDTQPZ-QFBVAWSSSA-N 348.362 1.375 0 1 EDAF Cc1cc2c(NCc3cccnc3N(C)S(C)(=O)=O)ncnc2[nH]1 95595243 LXXIFYVVYROXSL-UHFFFAOYSA-N 346.416 1.669 0 1 EDAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)Nc1cc(C)on1)[C@@H](C2)C3=O 587431870 IFZDKOUDUYQYLT-SGTLLEGYSA-N 342.351 2.527 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3nc(Cl)c[nH]c-3n2)c1 587142017 IWZZFTWPTXVVNG-UHFFFAOYSA-N 327.728 1.411 0 1 EDAF NCCOCCOCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587246956 ZULCVUTXIGNCEZ-UHFFFAOYSA-N 333.367 1.422 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1cccnc1 169302917 JGLYHJDZUWEWNL-OAHLLOKOSA-N 331.397 1.801 0 1 EDAF O=C1COc2ccccc2N1C[C@@H](O)CN1CCc2ccccc2C1 209714121 MKPJKVGPXKISSC-KRWDZBQOSA-N 338.407 1.831 0 1 EDAF CCNC(=O)N1C[C@@H](F)[C@H](OCc2nc3ccc(OC)cc3[nH]2)C1 2356316376 CHFHQMAOUOPEAA-BXUZGUMPSA-N 336.367 1.840 0 1 EDAF CN(C)CCNC(=O)C[C@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373443 UZWWSRJXEFEFAT-MRXNPFEDSA-N 338.839 1.748 0 3 EDAF COc1cc(C(=O)N[C@H]2CCCCN(C)C2=O)cc(OC)c1OC 199260894 OAUVNRSXGIXLPA-LBPRGKRZSA-N 336.388 1.453 0 3 EDAF CC(=O)N(C)C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCC1 95895277 CLFKOWLQSNIIGB-KSZLIROESA-N 330.428 1.620 0 1 EDAF O=S(=O)(NC[C@H]1N[C@H](CO)[C@H]1c1ccccc1)c1ccccc1 95895569 YYXBLVOFVHCWHJ-ZACQAIPSSA-N 332.425 1.081 0 1 EDAF CC(=O)OC[C@@H](O)CS(=O)(=O)CCC(C)(C)N(Cl)Cl 96933038 RLQKEJPRKWRTIL-SECBINFHSA-N 336.237 1.104 0 1 EDAF NC[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580934 TXTRNDKTLDHGPR-CRAIPNDOSA-N 343.335 1.916 0 1 EDAF COCCN/C(=C1/N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 148833520 LKWCDFYFGVYQFS-WUKNDPDISA-N 342.399 1.589 0 1 EDAF COc1ccccc1N1CCN(CCNC(=O)c2cccnc2)CC1 13740980 RPFDZEAPDWUCAQ-UHFFFAOYSA-N 340.427 1.642 0 1 EDAF CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1C(F)(F)F 13818107 KYWQOCQRSFYWPW-UHFFFAOYSA-N 344.249 1.314 0 1 EDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccccc1 2356286976 UZZZESHBNQLBTB-XSLAGTTESA-N 347.436 1.551 0 1 EDAF C[C@H]1CCCN(CCCNC(=O)c2nc(-c3cccnc3)no2)C1 9405779 FFRWSWVCECRDKM-ZDUSSCGKSA-N 329.404 1.983 0 1 EDAF CC[C@@H](C)[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)OC 27899761 XVARFVJRRPGWMM-RZFFKMDDSA-N 328.453 1.349 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O 2356542998 IUBJWACNLSXOSV-MRLBHPIUSA-N 343.374 1.385 0 1 EDAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccncn2)CC1 64549211 FYWMDKYKCFBUSC-OAHLLOKOSA-N 345.834 1.349 0 1 EDAF CCSC(SCC)[C@@H](CC[C@@H](O)CNC(C)=O)NC(C)=O 13438939 VVWHAOSEHXIZAR-CHWSQXEVSA-N 336.523 1.601 0 1 EDAF biogenic COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](O)(C[C@@H](C)O)CC3=O 13436835 QGFGXMPCPASZLG-LZVRBXCZSA-N 332.352 1.891 0 1 EDAF biogenic COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1 95797834 OJNBYUMUJVWBBH-NSHGMRRFSA-N 338.407 1.621 0 1 EDAF CCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95893738 OBOZVPJEKHRDHO-FRQCXROJSA-N 328.412 1.899 0 1 EDAF C=CS(=O)(=O)NC1CN(C(=O)c2cc(C3CCCCC3)no2)C1 618017840 QRRNVRMLBJPKBA-UHFFFAOYSA-N 339.417 1.610 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(NCC(=O)O)nc1)O2 587385604 DJGTXJKRJZWAPF-CYBMUJFWSA-N 328.328 1.570 0 1 EDAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587828521 OBNIIONWYLKGNP-YNDPZYNBSA-N 348.212 1.266 0 1 EDAF CCOC(=O)[C@]1(c2nccn2C)CC(=O)c2cc(C)cc(N)c2O1 587392123 WMSHFSNBEUPGMA-QGZVFWFLSA-N 329.356 1.735 0 1 EDAF COC(=O)C[C@@H](C(=O)OC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587400893 UCJGRXGJRKMFAE-APPDUMDISA-N 335.356 1.653 0 1 EDAF COC(=O)[C@H](OC)[C@]1(C)NCCc2cc3cccc(OC)c3nc21 963062032 WCEJFNVOSLZMCC-FUHWJXTLSA-N 330.384 1.792 0 1 EDAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12NCCc1ccc(F)c(C)c12 962373663 IQPXHGYWRITOEH-IFXJQAMLSA-N 348.418 1.905 0 1 EDAF CC[C@@]1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1 12472683 JXZPUMPVUNHYOU-ZETCQYMHSA-N 339.628 1.812 0 3 EDAF CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1 4061418 GBUUIIJILJUAFE-UHFFFAOYSA-N 333.348 1.096 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OCCCc1ccccc1 4185088 XUHJHQJVZPZRSK-MVJTYMMSSA-N 339.391 1.970 0 1 EDAF COCCCNC(=O)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1 6806047 CHDXUKMMORXHMT-ZDUSSCGKSA-N 349.460 1.698 0 1 EDAF CCOc1ccc(N2C(=O)C[C@@H](N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 8575458 RRKNXTICRCMJAJ-HEHGZKQESA-N 332.400 1.826 0 1 EDAF O[C@@H]1C=C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@@H](O)[C@@H]1O 28468209 YNNCSTZOAWTUPJ-WJFTUGDTSA-N 327.380 1.590 0 1 EDAF COc1ccc2c(c1)nc1n2[C@H](CNCc2cnn(C)c2)COC1 2356308480 WCETXNKCRGEWAF-CYBMUJFWSA-N 327.388 1.640 0 1 EDAF C[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@H]12 29126834 RMEGAJCBGZGRNA-OGRXGRENSA-N 326.356 1.364 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H](C1)N2C 2356664248 NQACTVWQBJPZMD-SSOQLKFYSA-N 339.432 1.660 0 1 EDAF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C[C@H](C)[C@]2(O)[C@@H]2OC(=O)C(=C)[C@H]12 15109718 BXGWTBXBAOBIBE-YNCMYWQSSA-N 346.379 1.632 0 1 EDAF biogenic CC(C)CSC[C@H]1O[C@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O 49068452 XDBKDRRIZBSEDB-OPQSFPLASA-N 338.433 1.022 0 1 EDAF Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)CC[C@@]12CN(N=O)CCC2=O 49073126 XRWLIASITHFLDL-DLBZAZTESA-N 328.372 1.421 0 1 EDAF CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@@H]1CC(=O)NCCN(C)C 25434137 TVJQYZOELOIKFX-LSDHHAIUSA-N 325.497 1.975 0 1 EDAF biogenic COCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCCC2)cc1 95895628 OFUKJGAVVWZAEQ-QWFCFKBJSA-N 344.455 1.823 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@H]3C)c(F)c21 253636578 RYQVLZBJPPLTRD-RDDDGLTNSA-N 337.326 1.534 0 1 EDAF O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(F)cc1 299860654 JMUSIBCMQVQXBJ-JTQLQIEISA-N 328.390 1.687 0 1 EDAF COC(=O)c1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cn1 586961672 KNKBYVDMOCICNW-LURJTMIESA-N 346.372 1.676 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586942962 SHJQWQAXJDDBNQ-UHFFFAOYSA-N 344.396 1.348 0 1 EDAF CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21 43775626 BXTOQSNOEVAGNK-CYVLTUHYSA-N 344.396 1.517 0 1 EDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1ccccc1)CC2 1857652888 FLTACXBKADGGPP-UHFFFAOYSA-N 325.416 1.722 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1O 2356418332 GGYMGUAMSXCZMJ-JGFGOLAASA-N 348.436 1.426 0 1 EDAF Cc1c(F)c(N2CC[C@H](N)C2)cc2c(C3CC3)cc(C(=O)O)c(=O)n12 3637716 GMIIAXIDKQUJDV-NSHDSACASA-N 345.374 1.860 0 1 EDAF COc1ccc(OC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1 4954286 LOHDWXGRTALWNK-CJXOWJITSA-N 329.352 1.632 0 1 EDAF CNC(=O)[C@@H](NCc1ccc(OCc2ccccc2)cc1)[C@H](C)O 27656438 CNZVZXXYGVKPDE-KSSFIOAISA-N 328.412 1.851 0 1 EDAF CO[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc(CCC(=O)O)c1 113011484 KPAGSGXCBISBER-SPSFWMDKSA-N 345.288 1.724 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc21 27518731 BAWJTQWTEJOBTP-JTQLQIEISA-N 333.363 1.644 0 1 EDAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](O)[C@@H](O)[C@H](CCC)OC1=O 2356549166 TXPRZPDVUZCNLB-LJIGWXMPSA-N 338.400 1.814 0 1 EDAF Cn1cc(C(N)=O)c2c1-c1nc(NCc3cccnc3)ncc1CC2 64527906 OAXIWAHMCPRCIQ-UHFFFAOYSA-N 334.383 1.687 0 1 EDAF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(OC)c1O 14436364 OGGVSBOPKJAJQA-DLBZAZTESA-N 348.307 1.498 0 1 EDAF biogenic COC(=O)CNC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82089336 QTFIOTBBJRYEIQ-UHFFFAOYSA-N 336.369 1.730 0 1 EDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC3)n2)cn1 221175014 OGTRDZVBYRYPPK-STQMWFEESA-N 339.403 1.094 0 1 EDAF CNC[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@H]1C 95661700 IMEZDPONTFBGMU-IUODEOHRSA-N 348.447 1.905 0 1 EDAF COc1cc2c3c4c1O[C@@]1(O)C[C@@]4(CC[C@@H]1O)CC[C@H]3N(C)CC2 238736418 ZTMZLAKPQDOWNT-GPDMMJAESA-N 331.412 1.882 0 1 EDAF c1c(Nc2nc(N3CCNCC3)nc3c2CCC3)n[nH]c1C1CC1 299860843 HHEFOBAOJHQKBS-UHFFFAOYSA-N 325.420 1.719 0 1 EDAF COCCO[C@H]1CCN(c2cc(OC)ncn2)[C@@H]1Cc1cccnc1 299842663 IIFFSMASLOMVBY-CVEARBPZSA-N 344.415 1.733 0 1 EDAF CC(C)N(C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1 299809141 INSZZQSHKBONKI-SDDRHHMPSA-N 326.422 1.549 0 1 EDAF COCCN1CCO[C@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]2C1 299843654 VXUXTKFWQPPROO-MSOLQXFVSA-N 332.444 1.425 0 1 EDAF CC(C)COC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](O)C1 299871100 XSUGQPRIZYZXKP-INIZCTEOSA-N 334.416 1.527 0 1 EDAF Cc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12 653688991 GEINGBVACAIPDV-UHFFFAOYSA-N 347.421 1.630 0 1 EDAF COC(=O)c1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587204937 VIJAPPUTVUUEKN-ZDUSSCGKSA-N 346.387 1.428 0 1 EDAF N=C(N)c1ccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1 586930833 ZILNWGHXYMOQDH-UHFFFAOYSA-N 343.412 1.280 0 1 EDAF CCOC(=O)[C@H]1CNCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440137 OPYVGAFPNOXLHS-SNUQEOBHSA-N 331.368 1.354 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2c(N)ncnc2[nH]1)C[C@@H]1CCCO1 587197137 JWPACHKLAQXBQD-JTQLQIEISA-N 348.407 1.851 0 1 EDAF COC(=O)c1cccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587203184 JIHJQXNFFKROFR-LBPRGKRZSA-N 346.387 1.428 0 1 EDAF CCC(=O)N1[C@H](C(=O)NCCC(C)C)CSC12CCN(C)CC2 6943530 VONVAFXKUFPBSM-AWEZNQCLSA-N 341.521 1.925 0 1 EDAF Cc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)C[C@@H](O)C2)cc1 105846149 YTMNYBFULYOSDR-OAHLLOKOSA-N 344.436 1.902 0 1 EDAF COc1cc2c(cc1O)[C@H](O)CN1CCC3=C[C@H](O)[C@@H](OC)C[C@]321 2356545025 MCEJYFLCRIAFPY-DHXZDTOLSA-N 333.384 1.055 0 1 EDAF C[S@@](=O)C=CC(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356717916 YIMIJWXCYXPRAS-IQMFZBJNSA-N 332.425 1.657 0 1 EDAF COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc(CO)cc1O 140802635 YCFOHPYKAPHBRR-UHFFFAOYSA-N 334.280 1.019 0 1 EDAF O[C@H]1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1 95557240 DSXKHNQVXUJTRO-AWEZNQCLSA-N 347.382 1.389 0 1 EDAF COC[C@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@H](C1)O2 96019181 CMYRUELWQDTRSX-CHWSQXEVSA-N 338.429 1.457 0 3 EDAF O=C(O)C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907727 VXRNUGHLEKMVAC-SUZMYJTESA-N 344.314 1.470 0 1 EDAF Cc1nc(CN2C[C@H]3CN(C(=O)[C@H]4CCCO4)C[C@@H]3C2=O)cs1 299843195 ODDLHDNBGJKJIF-FPMFFAJLSA-N 335.429 1.047 0 1 EDAF Fc1ccc(CN2C[C@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1 299843709 WVYHJOGNOSKVFP-RTBURBONSA-N 333.451 1.807 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(O)ncnc3[nH]2)cc1 586940948 LEJJNAVHFOODQF-VOTSOKGWSA-N 345.384 1.457 0 1 EDAF Cc1cnc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1 586958560 JNAQXYJELTUNPK-OAHLLOKOSA-N 332.385 1.735 0 1 EDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587236369 VKRHTWZVRGUOKZ-RNFRBKRXSA-N 338.161 1.873 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(N)ccnc2[nH]1 586930319 PNNFZBZGAFZIME-UHFFFAOYSA-N 333.373 1.075 0 1 EDAF NS(=O)(=O)c1cccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12 586911365 HTAYYQDJURMJSU-UHFFFAOYSA-N 343.364 1.849 0 1 EDAF C=C1C=C(C)N2NC([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)=NC2=N1 587437311 XJBXWCWTJVLJAY-MLGOLLRUSA-N 336.351 1.817 0 1 EDAF CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12 1772615459 DFNVKEZMERUWBK-UHFFFAOYSA-N 334.361 1.143 0 1 EDAF CCCC[C@@H](O)Cn1cc(CN2CCC[C@@H](C(=O)OCC)C2)nn1 169356749 FUOUSHINHWNLJQ-GDBMZVCRSA-N 338.452 1.604 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)[C@H](O)CCC(=O)O[C@H]1C 2356348761 DXWCPEHGKOCJTG-ASEORRQLSA-N 326.345 1.049 0 1 EDAF O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ncccn1)C2 3956394 UJSBTIIOJOYKIZ-UHFFFAOYSA-N 344.440 1.768 0 1 EDAF O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 4162966 ZVVXXJKSFRXSSH-OXJKWZBOSA-N 340.162 1.799 0 1 EDAF O=C(NC1CC1)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 103960598 HMHAHDZEDSGSDY-OEUWWYETSA-N 330.409 1.309 0 1 EDAF COCCCNC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1 61945212 KPVWPMDBDFHGBO-UHFFFAOYSA-N 345.403 1.300 0 3 EDAF O=C(NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@@H]1O)C1CCCC1 2356593635 RMFBUBMUUWOYRL-KKUMJFAQSA-N 346.418 1.589 0 1 EDAF CCN1CCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)CC1 20688123 QSKQHAPNPBAMCC-UHFFFAOYSA-N 328.416 1.177 0 1 EDAF CCc1ccc(N2C[C@@H](C(=O)NC(C)(C)c3nnn[nH]3)CC2=O)cc1 72298085 MKOZCXMYLVAEBD-LBPRGKRZSA-N 342.403 1.167 0 1 EDAF CC1=C2[C@@H](C[C@@H]3[C@@]4(C)CC[C@H]5C[C@@]5(C)[C@@H]4C[C@H](O)[C@@]3(O)[C@@H]2O)OC1=O 136924164 OGQHKGNLUBCRDN-QKCUJYLTSA-N 348.439 1.547 0 1 EDAF O=C(CN1CC[C@H](C(F)(F)F)C1)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 137943372 YCPHGDKLMMKHEC-BYMLBASOSA-N 346.393 1.926 0 1 EDAF NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccccc2)c1 95586176 QYFQLUSDWRLUEL-UHFFFAOYSA-N 329.381 1.679 0 1 EDAF COCC(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 169698993 FTXMKZSPMLTTNX-KRWDZBQOSA-N 329.404 1.566 0 1 EDAF CCCC(=O)OCSc1c(C)cccc1C(=O)NCCC(N)=O 1857569327 POSSJKXIIRTSIC-UHFFFAOYSA-N 338.429 1.993 0 1 EDAF N#CN1CC[C@@H](N2CCN(c3cccc(N4CCOCC4)c3)C2=O)C1 1857583289 RAJVURXVMCCVHL-QGZVFWFLSA-N 341.415 1.321 0 1 EDAF COc1cccc(CNC(=O)CCc2c(C)nn3cnnc3c2C)c1 9689392 UZSVTIHZUIEWMI-UHFFFAOYSA-N 339.399 1.999 0 1 EDAF O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccccc1 103199512 PCDCKGDFYJCPED-CQSZACIVSA-N 326.377 1.821 0 1 EDAF CC[C@@H](C)NC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 102126258 CTBJKLHUVGLGRD-ODNPQSFBSA-N 346.452 1.945 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@@H](CCO)[C@H]1C[C@@H]23 2356648383 YMYGILADDTVCRX-RJEFXAGKSA-N 340.423 1.883 0 1 EDAF C[C@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)CC1CC1 61926224 DYCIXZHXLKTHTQ-CQSZACIVSA-N 342.442 1.344 0 3 EDAF O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CCCCN2)[nH]c(=O)c1O 28643294 LQEBEYDXCBIMKY-LBPRGKRZSA-N 346.362 1.359 0 1 EDAF CCc1cn([C@@H]2O[C@H](C(=O)OC)C[C@@H](O)[C@H]2O)c2cccc(OC)c12 2356786878 SURBPXHMQDMAKC-JWZBEHFJSA-N 349.383 1.395 0 1 EDAF C[C@]1(CO)C(=O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12 2356802156 RXDCDAQUSULMJB-FDGFBPQASA-N 348.439 1.821 0 1 EDAF CC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCO[C@@H]1O 35930315 FXPSNKCZSFCFHN-YDHLFZDLSA-N 337.445 1.221 0 1 EDAF O=S(=O)(CC1=NCCO1)c1n[nH]cc1-c1ccc(Cl)cc1 72118697 AUTDKRWMDAQBCJ-UHFFFAOYSA-N 325.777 1.933 0 1 EDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCCC[C@@H]4CO)c3c2c1 33993385 HRFKUDXPNDVGAL-LLVKDONJSA-N 325.372 1.561 0 1 EDAF CCOC(=O)c1sc(NC(=O)[C@@H](C)N2CCOCC2)nc1C 84653200 MGCQEEOLXDSWBS-SNVBAGLBSA-N 327.406 1.287 0 1 EDAF COc1ccc([C@@H](C)N(C)c2ncc3c(N)nc(N)nc3n2)cc1F 230562230 KYSDLIRIVUETGK-MRVPVSSYSA-N 343.366 1.929 0 1 EDAF CSc1nc(Cl)c2cc(C)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1 96902804 ZDWDIISUCAUGNP-IVZWLZJFSA-N 329.809 1.756 0 1 EDAF CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)COc1ccc(F)cc1 368738146 NNAOVKBCNSMFBP-QGZVFWFLSA-N 342.370 1.904 0 1 EDAF Cc1ncc(COP(=O)(O)O)c(CCC(=O)CCC(=O)O)c1O 584904854 QNTFLQLZXLXUGE-UHFFFAOYSA-N 347.260 1.071 0 1 EDAF in-vitro C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(F)c(F)c2[nH]1 586937909 HDYKSDLYZIPIGU-SSDOTTSWSA-N 341.343 1.614 0 1 EDAF NS(=O)(=O)c1cccc(-n2ncc3ccc(Cl)cc3c2=O)c1 587655228 XNIGXZSIFSFCAB-UHFFFAOYSA-N 335.772 1.687 0 1 EDAF CCOC(=O)c1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2c1 586931439 CQVZJZUXSVWHFH-UHFFFAOYSA-N 325.390 1.174 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H](C(=O)O)[C@H](C(=O)O)C1)O2 587408141 NCTGKGJDYSHMAA-JHXNIKBNSA-N 333.340 1.867 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cncc(Cl)c3[nH]2)CC1 586954501 IYNBJQGDWHAYFH-UHFFFAOYSA-N 329.813 1.255 0 1 EDAF Cc1noc(N(CC(=O)O)S(=O)(=O)c2ccc(N)cc2)c1C 13741039 KQFRUSURCLCQKY-UHFFFAOYSA-N 325.346 1.154 0 1 EDAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(OC)c2cn1)c1ccccn1 209316836 NJXQAUHVBPMEQP-CYBMUJFWSA-N 342.359 1.871 0 1 EDAF C[C@@H](N1CCOCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857636548 FRCPOINQVCTFFX-MLGOLLRUSA-N 338.358 1.165 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@@H]1C 2356423927 GXBAKQFLYWSOJH-CABNGKKXSA-N 326.345 1.049 0 1 EDAF Cc1cc(Cl)ccc1OCC(=O)NCCCC[C@H](N)C(=O)O 103274075 GPNCUIWVQHORNG-LBPRGKRZSA-N 328.796 1.726 0 1 EDAF CC=C(C)[C@H](O)[C@H](C)C=C[C@H](O)C[C@@H](O)Cc1cc(O)cc(=O)o1 2356655880 OPFJLTUTGMXQDY-NPSOMJIGSA-N 338.400 1.519 0 1 EDAF COC(=O)C1=CNC(=O)[C@@H]2[C@@H]1C[C@H](OC(=O)c1cccnc1)[C@@H]2C 14722922 IRRSEZXMTJDATB-HYKPAMGXSA-N 330.340 1.066 0 1 EDAF biogenic C[C@@H](NC(=O)c1nc(-c2cnccn2)nc(O)c1O)c1ccccc1 84708330 AUWPXNYQJWAZMV-SNVBAGLBSA-N 337.339 1.836 0 1 EDAF CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O 473131286 NZHCYWWTEYUPNE-JTQLQIEISA-N 347.483 1.873 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CS(=O)(=O)C2)N1 587843255 HTOOBOOCJVOMEU-ZETCQYMHSA-N 334.210 1.746 0 1 EDAF Cc1nccc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc12 586959111 OQGDGOBEYOLEIK-HNNXBMFYSA-N 332.385 1.735 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1ccc(S(C)(=O)=O)nc1)[C@@H](C2)C3=O 587450359 UBFQQRXFVNAWMO-SJCJKPOMSA-N 345.376 1.982 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)[C@H]2CO[C@H]1C[C@H](C(=O)O)C2 962930158 KNKHLPUIZCHWNE-ZLHSVIROSA-N 344.411 1.239 0 1 EDAF NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1 13799067 XFDQOXYGFZCCOV-UHFFFAOYSA-N 337.744 1.183 0 1 EDAF Cc1ccc(-c2cc(C3=NC(=CN4CCN(C)CC4)NO3)n[nH]2)cc1 1857621103 LIRNRWBUJJIWJD-UHFFFAOYSA-N 338.415 1.713 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)[C@]2(C)CON=C2c2ccc(Cl)cc2)C1 768765 NVJVEISMOFJAQL-RHSMWYFYSA-N 349.818 1.818 0 1 EDAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356391618 VMKFTOAHDZMSMX-BCGVMYJISA-N 345.443 1.928 0 1 EDAF O=C(O)C=CC=C1[C@@H](O)C[C@@H](O)C12Oc1cccc3cccc(c13)O2 2356324003 GYUMSFUODMAKEE-XJKSGUPXSA-N 340.331 2.000 0 1 EDAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@]41C 2356401431 DXTOAXQEIBYHNK-IOFPOIJKSA-N 345.395 1.919 0 1 EDAF COCCN1C[C@@H]2CN(Cc3cn(C)c4ccccc34)CCN2C1=O 2356352430 SXNUMQOMIJYJSL-INIZCTEOSA-N 342.443 1.747 0 1 EDAF COCCN1C(=O)CO[C@@H]2CN(Cc3c[nH]c4ccccc34)C[C@@H]21 2356286335 KRVZBTMUOYAOGC-DLBZAZTESA-N 329.400 1.226 0 1 EDAF Cc1cn(CC(=O)N[C@H](C)c2cccc3ccccc23)c(=O)[nH]c1=O 61936497 XPYIGEOQZJYZJA-CYBMUJFWSA-N 337.379 1.876 0 3 EDAF CCN1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)CC)CC1 22585454 OTDCXZQURPNAGP-ZFWWWQNUSA-N 345.534 1.755 0 1 EDAF CCN1CCN(C[C@H](O)CNC(=O)Nc2ccc(Cl)cc2)CC1 45226680 NRORNCYBFIJELA-OAHLLOKOSA-N 340.855 1.460 0 1 EDAF CC(C)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)CS1(=O)=O 82064878 FALSOPIVSUTEEA-ZDUSSCGKSA-N 340.401 1.109 0 1 EDAF O=C(COC1CCCCC1)NC[C@H](O)CN1CCc2ccccc2C1 220186409 YZVVSUHJZOFGBT-SFHVURJKSA-N 346.471 1.871 0 1 EDAF CC[C@@H](CO)[C@H]1C[C@@H]2N[C@@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@@H](O)[C@@H]31 195456687 WYDZMORYICOMBG-FDCCHXFUSA-N 328.456 1.502 0 1 EDAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCO[N+](=O)[O-])O2 45354649 XABXXSGNWGECMM-MRXNPFEDSA-N 338.360 1.726 0 1 EDAF C[C@@H]1CCCC[C@@H]1N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576597 PUQSWEUKBZISOF-OLZOCXBDSA-N 345.447 1.613 0 1 EDAF CC(=O)Nc1cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)nc(C)n1 95554964 CCXBYTLKYILHRE-UHFFFAOYSA-N 349.358 1.920 0 1 EDAF COc1cc2c(c(O)c1OC)C[C@]21COc2cc(O)cc(O)c2C1=O 238746163 DXRXYPLZQXGUBC-SFHVURJKSA-N 344.319 1.890 0 1 EDAF CN(Cc1cncnc1)[C@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@H]12 96065217 DQVAJZLDRYKZKR-VYDXJSESSA-N 342.399 1.574 0 1 EDAF OCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 261087085 CTKKZYMHCDCJTB-JOCQHMNTSA-N 329.404 1.658 0 1 EDAF COCCN(C)C[C@H]1CCC[C@H]2CN(c3cc(OC)ncn3)C[C@@H]12 299843862 YRXINTSDOFHUCE-PMPSAXMXSA-N 334.464 1.916 0 1 EDAF Cc1cnc(N2CC[C@H]3CN(Cc4ccncc4)CCO[C@@H]3C2)nc1 299842505 HKENGHZILWNRBF-ZWKOTPCHSA-N 339.443 1.907 0 1 EDAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587041567 YCDGOCQHVMHQDX-LURJTMIESA-N 339.377 1.747 0 1 EDAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385059 BEQVYRXOYNIXJC-RTBURBONSA-N 340.379 1.892 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C(=N)N)cc2[nH]1 587232331 WXDAZNZNBVRGBK-CHWSQXEVSA-N 343.431 1.883 0 1 EDAF N#CN1CC[C@H](NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1 1857619499 PQLWLVGEAZJHNL-KRWDZBQOSA-N 347.422 1.929 0 1 EDAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Cl)cc2)C1=O 1857751851 YRKKGCWXFXFTPG-UHFFFAOYSA-N 338.747 1.085 0 1 EDAF Cc1c(Sc2cccc(Cl)c2)n(COCCO)c(=O)[nH]c1=O 6520162 XAZQEUGIDTXFHD-UHFFFAOYSA-N 342.804 1.616 0 1 EDAF CN(C(=O)C12[C@@H]3C4C5[C@@H]3C1(C(=O)C13C6C7C8C6C1C8C73)[C@H]5[C@@H]42)C(C)(C)C 105495771 KNSWQKCIZCNLFC-YYUPKHHKSA-N 347.458 1.918 0 1 EDAF O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101111704 YCPHGDKLMMKHEC-ZIWGWGRRSA-N 346.393 1.926 0 1 EDAF O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)ccnc12 28526035 KHIJEAQNOXABCG-UHFFFAOYSA-N 342.424 1.805 0 1 EDAF Nc1nc(N)c2nc(CCSc3ccc(C(=O)O)cc3)cnc2n1 28001652 ZTOXAVMHQGAQFJ-UHFFFAOYSA-N 342.384 1.617 0 1 EDAF COC1(OC)C(N2CCOCC2)=NC(=O)N1c1ccc(Cl)cc1 28570393 XWGKBPUCWRCESV-UHFFFAOYSA-N 339.779 1.957 0 1 EDAF C[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](O)[C@H]1C 40899541 GLGFOGZGPWPWKD-AMJWSMQMSA-N 338.795 1.903 0 1 EDAF O=C(O)[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1 137822255 LKSZXDKVQBPDDV-LBPRGKRZSA-N 339.307 1.365 0 1 EDAF in-vivo COC(=O)[C@]1(O)NC(=O)C(c2ccc(O)cc2)=C1c1ccc(O)cc1 238789562 BOUZZEOMTGNIQI-SFHVURJKSA-N 341.319 1.000 0 1 EDAF COc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1 98209147 RPIDLPZPJARENN-UHFFFAOYSA-N 325.328 1.624 0 1 EDAF in-vitro CCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95893741 OBOZVPJEKHRDHO-MDZRGWNJSA-N 328.412 1.899 0 1 EDAF Cc1occc1CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618014190 NSKJJIULRJCTKM-WHCBVINPSA-N 342.399 1.412 0 1 EDAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CC1 299819712 FCKZDUKVAZTJNK-UHFFFAOYSA-N 330.344 1.571 0 1 EDAF NS(=O)(=O)c1cccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c12 586909159 WEUKNSFIZQNBCB-VIFPVBQESA-N 345.380 1.791 0 1 EDAF CN1CCN(C(=O)CNC(=O)Nc2ccc3cnccc3c2)CC1 1772610758 UXUXUIKRJMMZRI-UHFFFAOYSA-N 327.388 1.130 0 1 EDAF COc1ccccc1-n1nc2c(=O)[nH]c(-c3ccccc3)cn2c1=O 1772646741 HDQRLZWBWVTMAQ-UHFFFAOYSA-N 334.335 1.849 0 1 EDAF Cc1ccnc2nc(C(=O)OCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)nn12 12697720 ASTQQJXQOZDFNY-UHTWSYAYSA-N 345.403 1.530 0 1 EDAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@@](=O)CC(N)=O)C1 13584867 KWTQOCIUBIQPRT-YOEYROIRSA-N 328.865 1.609 0 1 EDAF CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(O)cc3)cc21 13603251 TYLJISTVBOMQNP-UHFFFAOYSA-N 327.384 1.912 0 1 EDAF CCCCNC(=S)NS(=O)(=O)c1ccc(NC(C)=O)cc1C 169322859 ZXHNAHAZIAWPOB-UHFFFAOYSA-N 343.474 1.906 0 1 EDAF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@H]1c1ccc(Br)cc1 169353606 IROPGFSQIKLLJG-UWVGGRQHSA-N 340.177 1.114 0 1 EDAF CC(C)N(C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)n1 101741966 INSZZQSHKBONKI-IJLUTSLNSA-N 326.422 1.549 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C[C@@H]1CCCO1 117704642 MVKKRXJYFGXCML-NSHDSACASA-N 326.360 1.251 0 1 EDAF O=C1C[C@@H](CCN2CCC3(CC2)NCNC3=O)Cc2ccccc21 28460336 OKBBBHJECDSKHC-AWEZNQCLSA-N 327.428 1.333 0 1 EDAF O=C1N[C@@H]2[C@@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 27421242 ABFAWEVXUIIEHP-SJORKVTESA-N 349.394 1.482 0 1 EDAF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@@H](O)[C@H]2O 2356829995 JCRVIGWVFXEWSD-YQVWRLOYSA-N 328.412 1.617 0 1 EDAF COC[C@@H](NC(C)=O)C(=O)NCc1ccc(OC(F)(F)F)cc1 45245937 JUXZITMPFYQKCZ-GFCCVEGCSA-N 334.294 1.353 0 1 EDAF COc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 195406581 NVKORPSENAFLOL-OMNBBPDLSA-N 340.379 1.119 0 1 EDAF CCn1nc(CCc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1 142983380 CMQXXHNPKISLRF-UHFFFAOYSA-N 340.435 1.738 0 1 EDAF CO[C@H]1C=C2c3cc4c(cc3C(=O)N(C)[C@H]2[C@H](OC)[C@@H]1OC)OCO4 96909483 WQSREZQPCZJCRY-HZMVEIRTSA-N 347.367 1.312 0 1 EDAF C[C@H]1CC(=O)N([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)C1=O 653788999 WHPJJJNESHTZAJ-KBPBESRZSA-N 329.400 1.119 0 1 EDAF CC(C)(C)OC(=O)N1CC[C@@]2(Cc3cc4c(O)nc(O)nc4nc32)C1 587558008 NZOOEEKJUSFFJO-QGZVFWFLSA-N 344.371 1.871 0 1 EDAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(-n3cnnn3)cc2[nH]1 587094186 LWGIFNXYKYEJDD-SSDOTTSWSA-N 339.281 1.668 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]2C1 587557559 KNKOMRFLFJJNRW-KWQFWETISA-N 344.371 1.943 0 1 EDAF CN1C(=O)C(C(=O)Nc2ccc3ccccc3c2)C(=O)N(C)C1=O 1772589188 QVMRQJOHSHGTCV-UHFFFAOYSA-N 325.324 1.445 0 1 EDAF CO[C@@H]1C[C@@]23C(=C[C@H]1O)CCN2CCCc1cc2c(cc13)OCO2 5998196 FCLDQBDXFYQJPD-LZQZEXGQSA-N 329.396 1.969 0 1 EDAF biogenic N[C@H](Cc1cc(C(F)(F)F)ccc1CCP(=O)(O)O)C(=O)O 13901616 BFSBSOSOPNMDOX-SNVBAGLBSA-N 341.222 1.380 0 1 EDAF C[C@@H](O)[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cn2)n1 204410160 UODKKJMMUNAYGS-NOZJJQNGSA-N 342.321 1.389 0 1 EDAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cccnc3)cc12 114872426 MZIUPCFHSPKVQJ-UHFFFAOYSA-N 340.291 1.375 0 1 EDAF CC(C)COC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21 27084293 VIZKNCKXBFNZJS-NSHDSACASA-N 337.380 1.216 0 1 EDAF CC(=O)OCC(=C[C@@H]1[C@H](C(C)C)CC[C@]2(O)COC(=O)[C@H]12)C(=O)O 2356325752 QSGAITMJUHFIII-LOUJCGABSA-N 340.372 1.147 0 1 EDAF COc1c(O)ccc2c1=CN(C)[C@H]1C=2C=Cc2cc3c(cc21)OCO3 2356822632 FXMVAEKEGOXBQM-IBGZPJMESA-N 335.359 1.732 0 1 EDAF COc1cc2c(cc1OC)[C@@]13C[C@H](OC)C=CC1=CCN3C(=O)C2=O 15203747 BZCSJNXSCVEJAJ-CWTRNNRKSA-N 341.363 1.839 0 1 EDAF biogenic O=C1CC[C@@H](N2C(=O)c3cccc(-c4ccccc4)c3C2=O)C(=O)N1 45357101 PQPJLCMKIFBTKI-CQSZACIVSA-N 334.331 1.755 0 1 EDAF CNC(=O)[C@H](NC(=O)c1ccccc1C(=O)OC)c1ccccc1 45323504 BFIKVMXPUMUTCG-OAHLLOKOSA-N 326.352 1.690 0 1 EDAF Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(C)CC2)c1 43020865 FVIXHGNADRAUSN-UHFFFAOYSA-N 338.477 1.530 0 1 EDAF Fc1cnc(N2CC[C@H](N3CCOCC3)[C@@H]2Cc2ccncc2)nc1 299843618 VBADEPDJHNHCKQ-IRXDYDNUSA-N 343.406 1.533 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cc(Br)cc(F)c2[nH]1 586922927 MPIHNUHFWIUUNU-LURJTMIESA-N 338.073 1.642 0 1 EDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587236370 VKRHTWZVRGUOKZ-RQJHMYQMSA-N 338.161 1.873 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@]2(C)[C@@H](C(=O)OC)[C@@H]1c1ccc[nH]1 5757512 WJVLFMVJYIMZOE-CKEIUWERSA-N 334.372 1.397 0 1 EDAF CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3N(C)C)nc21 13818342 PBOLKJHKGURZBI-UHFFFAOYSA-N 341.415 1.812 0 1 EDAF C[C@H]1CCC[C@@H](C)N1C(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169301727 SJMGCLZKPVQFKD-MVCJAWRNSA-N 330.428 1.973 0 1 EDAF CC=C1[C@H]2C(C(=O)OC)=C3Nc4ccccc4[C@]34CCN(C[C@@H]2O)[C@@H]14 2356423530 CNUNGQDJKFDEQI-CAQIIQHBSA-N 338.407 1.802 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccccc1 4845613 SPMAHTVCNJFVHN-RMHZUWNSSA-N 339.347 1.220 0 1 EDAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC[C@@H]1C(=O)O)C(=O)C2 6393460 DYGAXWJALKUPLE-RWSFTLGLSA-N 329.418 1.261 0 1 EDAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C\F)CC1 28471137 OAJQVADBJVGRDQ-IHWYPQMZSA-N 349.337 1.988 0 1 EDAF Cn1ncc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1=O 28825825 PVGZBHOQASUWGN-UHFFFAOYSA-N 336.388 1.847 0 1 EDAF CN(C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 34021557 RFSVVCBVIFWEMZ-UHFFFAOYSA-N 348.428 1.945 0 1 EDAF in-vitro CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] 49807442 SOXQAFBNRZICEY-JXMROGBWSA-N 337.423 1.559 0 1 EDAF O=C(O)[C@@H]1[C@@H]2C(=O)N3c4ccccc4[C@H]4OCC[C@H]4[C@H]3[C@@]23C=C[C@H]1O3 195293411 ADBRMMHYTJFVFR-JKJYKEFDSA-N 339.347 1.517 0 1 EDAF CN(CCO)Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 40845944 ICZRNYYZRCEUCF-UHFFFAOYSA-N 348.428 1.429 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@@H](O)c3ccccc3Cl)[nH]c12 587058357 FMQNBHAEVFWQFE-ZDUSSCGKSA-N 337.788 1.945 0 1 EDAF CCOC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1O)CC2 169310167 VUNQGQRQQCBLLJ-UHFFFAOYSA-N 332.312 1.461 0 1 EDAF CCNC(=O)CCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O 164988872 BBPDDRDLYITECB-UHFFFAOYSA-N 333.340 1.697 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 4581387 SBRWXRGDSRABIH-VZAMPYOESA-N 339.347 1.744 0 1 EDAF CCCCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)nc[nH]c32)O1 103297304 MQPWZDGKZUZJNU-WDEREUQCSA-N 336.348 1.751 0 1 EDAF C[C@@H](COC(=O)[C@@H]1CCCC(C)(C)C1)NC(=O)[C@H](N)CC(=O)O 27652192 PKIHEIOTIOXGIX-QJPTWQEYSA-N 328.409 1.053 0 1 EDAF O=C(Nc1ccc([C@H](O)c2ccccc2)cc1)[C@H]1C[C@H](O)[C@@H](CO)O1 61927856 KHLJMAMRZGGQHD-BSDSXHPESA-N 343.379 1.218 0 3 EDAF C[C@@H](CO)n1c(=O)n(C)c2cnc3ccc(-c4cnn(C)c4)nc3c21 118531622 UEZNYVYALSSRDB-JTQLQIEISA-N 338.371 1.237 0 1 EDAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@@H](O)O[C@H](C)C3 2356793708 HMEVTIABBNMIHI-KXHHVGMCSA-N 336.296 1.246 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](OC2=O)[C@@H](OC)C=C2CCN(C)[C@H]21 238758254 FBVWMHJCAYNZRK-WNRNVDISSA-N 345.395 1.986 0 1 EDAF CCCCNC(=O)[C@H](NC(=O)c1cccnc1)C(=O)c1ccccc1 95601252 AYISSWANUCRDEV-MRXNPFEDSA-N 339.395 1.979 0 3 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ncn[nH]4)ncc23)ccn1 261188639 YGIRLGQLCLGYOK-UHFFFAOYSA-N 349.358 1.768 0 1 EDAF O=C(Cc1ccsc1)N1C[C@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1 299842772 YDKKLJSMLKIHMZ-ARFHVFGLSA-N 336.457 1.381 0 1 EDAF Cc1cccc(CN2C[C@H]3CN(C(=O)c4cnoc4C)C[C@@H]3C2=O)n1 299842895 JVLZDNVBLFGFSR-BBRMVZONSA-N 340.383 1.417 0 1 EDAF Cc1ncsc1CN1C[C@H]2OCC[C@@H]2[C@H](C(=O)NCC2CC2)C1 299842088 CUDDJHODWUZHFH-RBSFLKMASA-N 335.473 1.815 0 1 EDAF CCOC(=O)C[C@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 299882314 PLRGZKMORMPSOC-GXTWGEPZSA-N 349.435 1.253 0 1 EDAF CC1=C(c2ccc3nc(/C=C/S(C)(=O)=O)[nH]c3c2)NNC(=O)C1 586924579 CFFOGUPBJSMXOZ-AATRIKPKSA-N 332.385 1.334 0 1 EDAF Nc1nc(O)c2nc(-c3ccnc(Cl)c3Br)[nH]c2n1 586978892 BOQKWFXZSIPIGZ-UHFFFAOYSA-N 341.556 2.119 0 1 EDAF CCOC(=O)[C@]1(CC(=O)c2ccccn2)NCCc2ccc(O)cc21 963340035 FEFZHNOENIRRBR-LJQANCHMSA-N 340.379 1.964 0 1 EDAF NC1CCC(n2cc(C(=O)N[C@@H]3COc4ccccc43)nn2)CC1 77436620 SPXPOSRYNBHESC-KOHJWAIASA-N 327.388 1.584 0 1 EDAF C=C1C(=O)O[C@@H]2C=C(COC(=O)C(C)C)CCC=C(CO)C(=O)C[C@@H]12 253678326 TXZUNEFLWSLHBF-DOTOQJQBSA-N 348.395 1.882 0 1 EDAF CCN(CC)CCNC(=O)[C@@H]1CCC(=O)N1CCc1ccccc1 2941115 SUAQXFIPCBLPEJ-KRWDZBQOSA-N 331.460 1.678 0 3 EDAF Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CN[C@H](CO)C1 4638119 SKYAUASQUBDEOI-NWDGAFQWSA-N 325.372 1.281 0 1 EDAF Cc1noc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1C 29482527 BZVSIUNYWOVMMO-UHFFFAOYSA-N 349.368 1.791 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(C(C)=O)c(N3CCNCC3)cc21 28766750 IPAVXTZPPPQNBY-UHFFFAOYSA-N 343.383 1.332 0 1 EDAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccs1 102342081 PDKIQXOZUHCTAE-SAIXKJTDSA-N 347.396 1.799 0 1 EDAF CC(C)NC[C@H](O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1 28757776 BUQJZNBBZBIIFO-NSHDSACASA-N 326.340 1.980 0 1 EDAF NC[C@@H]1Cc2c([nH]c3ccc(C(=O)Nc4nccs4)cc23)C(=O)N1 29125395 FMRWLLNOPBTLDC-VIFPVBQESA-N 341.396 1.490 0 1 EDAF COc1c(O)cc2c(c1OC)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 2356646781 PKNANBLYJZQXLC-CABCVRRESA-N 332.308 1.792 0 1 EDAF CC=C(C)C(=O)O[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)C=C(CO)[C@H]1O 2356859519 SVOMAJGEVHTUPF-QXSJWSMHSA-N 326.389 1.362 0 1 EDAF CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)nccc32)[C@H](O)[C@H]1O 34176102 XDBKDRRIZBSEDB-DNVSUFBTSA-N 338.433 1.022 0 3 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Cc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1 40818486 MESSKLFKBDNMEH-UJDVCPFMSA-N 341.415 1.888 0 1 EDAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)N[C@@H](C)CO 82198583 XRUDNOGYOJDEKA-ZXMMREFOSA-N 326.437 1.236 0 1 EDAF COCC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4nn[nH]n4)cc23)c1 142598302 BVCPISCQCXYECY-UHFFFAOYSA-N 349.354 1.995 0 1 EDAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1 95797825 OJNBYUMUJVWBBH-NLWGTHIKSA-N 338.407 1.621 0 1 EDAF CC(C)CNC[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)O 653857055 WQCVTAYXCVGUSK-LSDHHAIUSA-N 342.376 1.731 0 1 EDAF COc1cc(-c2ccccc2C(F)(F)F)nn1C1=NC(=O)C(=O)N1 587864384 ZLOYDXOTDSSDLB-UHFFFAOYSA-N 338.245 1.438 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@H](O)c3ccccc3Cl)[nH]c12 587058344 FMQNBHAEVFWQFE-CYBMUJFWSA-N 337.788 1.945 0 1 EDAF Cc1cc2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c(C)n1 586939699 RONQRVPPAMVSCG-SNVBAGLBSA-N 334.405 1.348 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1NNC(=S)N1 587610378 BWXNYBABIHGMJW-CQDKDKBSSA-N 343.364 1.031 0 1 EDAF CS(=O)(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587563657 VFYPSPWPWALZRL-UHFFFAOYSA-N 332.341 1.475 0 1 EDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(N)=O)cc2[nH]1 586961236 GQHUDLSHBRUBCT-LURJTMIESA-N 330.373 1.593 0 1 EDAF CN1C=CN(CCCCCNS(=O)(=O)C(F)(F)F)/C1=C/N=O 209136937 TYVLBDJNOXVPMD-MDZDMXLPSA-N 342.343 1.880 0 1 EDAF C[C@H]1O[C@@H](n2ccc(=NC(=O)Cc3ccccc3)nc2O)CC[C@@H]1O 1857559792 FXMRCYWHRBMORX-HACGYAERSA-N 343.383 1.317 0 1 EDAF COc1c(C)c2c(c(O)c1C/C=C(\C)[C@@H](O)CC(=O)O)C(=O)OC2 14653831 OGJCZLOIKMTMKF-GXWOQWCDSA-N 336.340 1.704 0 1 EDAF CC(=S)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H](C)N3C=O)C(=O)O1 3994578 GISWEAJXRZGTHU-MFKMUULPSA-N 349.412 1.692 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O)NCc1cccs1 104053827 GZHOBFMEXCEQJX-GVAFMPQTSA-N 344.436 1.952 0 1 EDAF CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)cc3c2OCC3)C1 22928245 PJERBUSSZFOMMO-CQSZACIVSA-N 337.851 1.641 0 1 EDAF CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C1(OC)CCCCC1 26942882 VDGGTSGXJWNPAU-CYBMUJFWSA-N 325.405 1.849 0 1 EDAF Nc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1 72108625 FHVMSBRFNBQFMB-UHFFFAOYSA-N 333.369 1.566 0 1 EDAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCCN)C(C)C)co2)cc1 82070122 ZPDLDISJWRMMFD-HNNXBMFYSA-N 345.399 1.906 0 1 EDAF CCCc1nnsc1C(=O)N[C@@H](Cc1ccccn1)C1CC(O)C1 230550704 FCKPDCWNXFVUSD-HGMXIMQMSA-N 346.456 1.998 0 1 EDAF CC(C)NC(=O)N[C@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2C1 25189105 RYLNFRMKAZMICU-GXTWGEPZSA-N 348.378 1.833 0 1 EDAF biogenic CCN1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95797078 YPNLXOUGQFNUKR-GUTXKFCHSA-N 339.233 1.440 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccco1 618013925 DUFJIKFGIRIEIY-NORZTCDRSA-N 328.372 1.104 0 1 EDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(O)nc(S)nc2[nH]1 587043706 UNOAVTKPTRDLQJ-LURJTMIESA-N 339.446 1.967 0 1 EDAF Nc1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1C(=O)O 587250746 RBOAZXCAEPZXRE-UHFFFAOYSA-N 332.341 1.158 0 1 EDAF O=NN(CC(=O)O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587369862 QKXFGUBDZHXOHA-UHFFFAOYSA-N 341.283 1.675 0 1 EDAF COC(=O)c1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1 586923601 RPSRTSNMFXEUOI-UHFFFAOYSA-N 348.384 1.198 0 1 EDAF CN[C@H](c1cccnc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587225400 KKYZHLLMVWDCGW-CQSZACIVSA-N 345.428 1.517 0 1 EDAF CC1=C[C@@]2(C(OCC(=O)O)=CO1)c1ccsc1CCN2C(N)=O 962707654 PWJVCDHVFVRYNS-HNNXBMFYSA-N 336.369 1.757 0 1 EDAF CC[C@@]1([C@@H](N=O)C(=O)OC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963506910 GGXNSYBRRMDOQW-DETPVDSQSA-N 336.344 1.213 0 1 EDAF CSc1nncc(-c2cnnc(OCCc3scnc3C)n2)n1 1857599685 JWJWNFGHSXYUOQ-UHFFFAOYSA-N 347.429 1.832 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@H]1C[C@H](O)O[C@@H]1O2 4534074 PHYKMMVEUJESOM-BWHBHDLDSA-N 346.291 1.055 0 1 EDAF endogenous,in-man COc1ccnc(N2C[C@@H]3OCC(=O)N(Cc4ccccc4)[C@H]3C2)n1 2356286305 IKIWVRBWTRAYKO-GJZGRUSLSA-N 340.383 1.101 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O 58648926 VXPYIJDSVVMEDA-JTLRNRKASA-N 327.402 1.531 0 1 EDAF O=C1C=C[C@@H](C(=O)NC[C@H]2CC[C@@H](COc3ccccc3)CC2)NN1 101128139 CCHUVJZMVLNTJT-ZOBUZTSGSA-N 343.427 1.547 0 1 EDAF Nc1nc2c3ccc(O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 116239583 YAMXKKKFCPWQEN-UHFFFAOYSA-N 335.323 1.885 0 1 EDAF CC(=O)NC[C@@H]1CS[C@@H]([C@H]2COC(c3ccccc3O)=N2)N1C 2356564760 BPJOIYDCSWLARY-KFNAQCHYSA-N 335.429 1.047 0 1 EDAF CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccs1 61905698 APIRBIWZURYTMG-CYBMUJFWSA-N 330.431 1.344 0 3 EDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1ccc(OC)c(OC)c1 71340936 SHRQDZCKNABABU-YJBOKZPZSA-N 348.351 1.808 0 1 EDAF NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1 84616528 UYWCQMMJKVBPTD-RHSMWYFYSA-N 335.363 1.986 0 1 EDAF Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1 95921100 FVCUZJIKIIWHJD-OAHLLOKOSA-N 331.420 1.319 0 1 EDAF in-vitro CCOC(=O)C[C@H]([C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1ccnc1 96903656 DKXNRMMDZDISLG-HUGQBSPZSA-N 340.376 1.269 0 1 EDAF COc1cc2c(cc1C(N)=O)[C@]13C[C@H]4OCO[C@H]4C=C1CCN3CC2 35066444 QCGHEAJFTHQMHI-SCTDSRPQSA-N 342.395 1.323 0 1 EDAF biogenic Cc1nc(CN2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)cs1 299843212 OJPFZQXLFZUZOX-HUUCEWRRSA-N 331.445 1.579 0 1 EDAF O=C(c1ccc2nc(C3=COCC3)[nH]c2c1)N1CCN(CCO)CC1 586912117 FEPQOWXRRXCAOA-UHFFFAOYSA-N 342.399 1.074 0 1 EDAF CCN1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](C(=O)OC)C1 587393131 GHFCIPZRBKDPLJ-UGSOOPFHSA-N 332.400 1.796 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccnc(Cl)c3[nH]2)CC1 586954822 PKVHVGRMMOOMEI-UHFFFAOYSA-N 329.813 1.255 0 1 EDAF O=C(Cc1cc(O)nc(O)n1)n1ncc2ccc(Cl)cc2c1=O 587651738 DOZCESLNJGXJKE-UHFFFAOYSA-N 332.703 1.134 0 1 EDAF O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1 6633328 RQTZTUCAPVPJDY-UHFFFAOYSA-N 332.341 1.932 0 1 EDAF CCCOC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)OCCC 12478761 HOROARFPHFSYJN-HBNTYKKESA-N 344.433 1.507 0 3 EDAF CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C 13657132 OARSCXSYJUMDMB-JTQLQIEISA-N 338.408 1.256 0 3 EDAF CC[C@H](O)CCC(C1=C(O)[C@@H](C)OC1=O)C1=C(O)[C@@H](C)OC1=O 2356325915 SLALQKXUASJYII-HLTSFMKQSA-N 326.345 1.669 0 1 EDAF CCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C 6769746 QSGZHOTWTAXXRS-UHFFFAOYSA-N 328.376 1.731 0 1 EDAF COCC(=O)N1CC[C@](C)(O)[C@H](NC(=O)C2CC2)[C@@H]1c1ccccc1 2356289154 QSENYFPILCRJHK-SCTDSRPQSA-N 346.427 1.252 0 1 EDAF CC(C)n1nc(C(=O)NCCN2CCC(N)CC2)c2ccccc21 26146162 NVSRSLYPNYLSFB-UHFFFAOYSA-N 329.448 1.770 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(F)cc(F)c2)C1 61895508 IDSYOYXBZYYHLF-KRWDZBQOSA-N 340.370 1.970 0 3 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](OC)[C@H](OC)C3=CCN(C2)[C@@H]31 2356567056 FPAWRSVLGAFJGM-FKSLSLAPSA-N 347.411 1.316 0 1 EDAF C[C@]12CC[C@]3(O)NC(=O)C[C@@H]3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO)C3 2356607710 OAAKZYOMFCFNHM-WHKXDAKOSA-N 349.471 1.551 0 1 EDAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCC[C@H]1C(N)=O 2356609938 QDUQFTWXBVAWQS-SKDRFNHKSA-N 347.346 1.624 0 1 EDAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(O)C=C2CC[C@H](OC(C)=O)[C@@H](C)[C@@]21C 2356615224 ADUFGFCEYIJGTE-IKTNPSNBSA-N 336.384 1.871 0 1 EDAF Cc1cccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1 38410858 GMIUHEOBZYBBHN-OBKDMQGPSA-N 344.407 1.101 0 1 EDAF CN1C(=O)c2cccc(CNc3ccc(S(=O)(=O)O)cc3)c2C1=O 72111507 NAQUVHWUZDATLO-UHFFFAOYSA-N 346.364 1.771 0 1 EDAF Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1 211365456 UHNVQJPBRBMNNN-UHFFFAOYSA-N 344.375 1.900 0 1 EDAF O=C1CC[C@H](N2C(=O)c3ccc(-c4ccccc4)cc3C2=O)C(=O)N1 45358680 YKPRLSWMWNNOOC-HNNXBMFYSA-N 334.331 1.755 0 1 EDAF CC(=O)O[C@H](C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)C 14768922 OPIPQZJQFXCYJD-DYWXZXKOSA-N 327.421 1.353 0 1 EDAF biogenic O=C(O)CCCC[C@@H](O)[C@H](O)CCCCCC[C@H]1CC[C@@H](O)[C@@H]1O 238767724 ZYGNYPSDDFZPTR-CWIFOLKKSA-N 346.464 1.826 0 1 EDAF C[C@H](O)[C@@]12CN(C)[C@H]3[C@@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 257452303 JDFOFHZAWHYLEB-FBZHSNCKSA-N 340.423 1.222 0 1 EDAF COc1ccccc1CN1CC[C@]2(C[C@H](OCC(=O)N(C)C)CO2)C1 299843426 RMMVSSAANRCBMN-LPHOPBHVSA-N 348.443 1.533 0 1 EDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(N)ncc2[nH]1 587194163 NANPGVDKYRZVKW-SNVBAGLBSA-N 334.424 2.058 0 1 EDAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@](O)(c1cccc(F)c1)C3 587368643 UGWBSTRILXSCSA-KRWDZBQOSA-N 327.315 1.952 0 1 EDAF Nc1ccc(N2CCOCC2)cc1-c1ccc2c(O)nc(O)nc2n1 587558395 RNHBXHGFNAQKAH-UHFFFAOYSA-N 339.355 1.522 0 1 EDAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cccc(F)c3)N2C(=O)[C@@H]2CCCN12 963222383 YROAMJRHUWATCV-OFQRWUPVSA-N 340.358 1.396 0 1 EDAF CC(C)CSC[C@H]1C[C@H](n2cnc3c(N)nccc32)[C@@H](O)[C@@H]1O 169290148 YWYVJYYRPPJEDC-DZGBDDFRSA-N 336.461 1.686 0 1 EDAF O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1c2ccccc2[C@@H]2OCC[C@@H]2[C@@H]13 169295377 ADBRMMHYTJFVFR-DJLFBQBLSA-N 339.347 1.517 0 1 EDAF CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)C(F)(F)F)C1 1857641553 XAEDQOAEJQMUIP-MRVPVSSYSA-N 349.338 1.318 0 1 EDAF CC(=O)S[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccccc1 27306726 BZLDTPSEBXTDQG-KBPBESRZSA-N 349.408 1.983 0 1 EDAF CN1CCN(C(=O)[C@@H]2Cc3c(-c4cccc(F)c4)ccnc3O2)CC1 61926977 OYBGKMGMLRTQKM-KRWDZBQOSA-N 341.386 1.965 0 3 EDAF CC1=C2[C@H](C[C@@H]3[C@](O)(CC[C@@H]4C(C)(C)C=C[C@H](O)[C@@]34C)[C@H]2O)OC1=O 2356340165 IVCGFOIEZRIEQF-CNBOWLGWSA-N 348.439 1.713 0 1 EDAF C[C@H]1CC(=O)N(CCCCNC(=O)C=Cc2ccc(O)cc2)C1=O 2356552420 PQTXUZSPEDMWPQ-ZDUSSCGKSA-N 330.384 1.697 0 1 EDAF CC(=O)O[C@@H]1CN(C)CC[C@@H]1c1c(O)cc(O)c2c(=O)cc(C)oc12 2356613435 LTVZFRYSQOSHSI-XHDPSFHLSA-N 347.367 1.863 0 1 EDAF Clc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)N3)ncnn12 210857191 OYEJQWOXIANAAQ-HNNXBMFYSA-N 331.811 1.218 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c21 34651108 LBTBHXWVRBEJNU-UHFFFAOYSA-N 337.326 1.535 0 1 EDAF COC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CC=N3)C[C@@H](O)[C@@H]1O 14709617 KRUXGUIKHGIEBN-SREXWEDPSA-N 331.368 1.064 0 1 EDAF biogenic CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)C(C)C)c1=O 95592533 HNHMKHUFPLLTMR-UHFFFAOYSA-N 327.356 1.583 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@@H]1CC[C@@H](O)C1 140424075 WABUQQQULOUBHM-GHMZBOCLSA-N 326.360 1.158 0 1 EDAF CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21 253961087 WHQLYJSNDOIVHJ-IPJQOSJUSA-N 334.372 1.257 0 3 EDAF O=S(=O)(N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1)C1CC1 473247557 FVJFFLCYQKEHRD-ZJUUUORDSA-N 346.416 1.324 0 1 EDAF CC(C)c1c(C(=O)NC(=N)N)cnn1-c1cccc2nc(O)ccc12 299854025 TTZYDDNAUVXDGD-UHFFFAOYSA-N 338.371 1.873 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2c3nc4nc(O)nc(O)c4cc3C[C@H]2C1 587558502 SMSAPNIANNEQCR-GXSJLCMTSA-N 344.371 1.943 0 1 EDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(N(C)C)cc1C2=O 13606024 YCBUPNIABHRPIN-UHFFFAOYSA-N 344.392 1.489 0 1 EDAF CNC[C@H](O)CN1CCc2c(cccc2Oc2cccc(N)c2)C1 1857588140 FUXUVPXXUJPRIU-INIZCTEOSA-N 327.428 2.000 0 1 EDAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)[C@H]2SC1 26568549 PXUFHIOPDKUYMG-JOYOIKCWSA-N 331.365 1.399 0 1 EDAF O=C1C[C@H]2[C@@H]3CCN(c4ccc(CCO)cc4)[C@@H]3[C@H]1[C@H]1OCC[C@@]21O 2356543267 MYHKJABAUFWFKY-AMQFHODYSA-N 343.423 1.155 0 1 EDAF CO[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)C[C@]3(O)CO[C@H](O1)[C@H]23 2356654286 ZRJKDRVMRNEAPD-WPDJSKRXSA-N 336.340 1.034 0 1 EDAF CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O 28865054 DDVRUUXCQYAGJW-IVZWLZJFSA-N 340.767 1.471 0 1 EDAF CCn1nc(C)c2ccn(CC(=O)NCCN3CCCCC3)c(=O)c21 33171571 GEVMBNJROCXIFF-UHFFFAOYSA-N 345.447 1.128 0 1 EDAF CSCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72174752 LPNPHRAKQJYOLN-CQSZACIVSA-N 334.397 1.796 0 1 EDAF CC(C)n1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@@H](C)CN2 82224532 SJTOGPCBMCXKMR-JTQLQIEISA-N 329.360 1.225 0 1 EDAF CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C)cc12 299858184 DHKBACQAIALRLB-UHFFFAOYSA-N 343.318 1.931 0 1 EDAF COC(=O)c1nc(C)c2c(c1N)C(=O)N(Cc1ccccc1)C2=O 653764326 BOETZRCYHGTEJT-UHFFFAOYSA-N 325.324 1.555 0 1 EDAF O=C1C[C@]2(C=C(CO)O[C@@H](CO)C2=O)Oc2c1ccc1c2CCCC1 587536190 RPTFSFRBEXPBET-LPHOPBHVSA-N 344.363 1.106 0 1 EDAF CCOC(=O)Cc1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586930390 RNZKNNLOQMCQHX-UHFFFAOYSA-N 348.384 1.311 0 1 EDAF O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCc1ccncc1 13886875 QSZFXNZPZGERLX-FZKCQIBNSA-N 332.425 1.767 0 1 EDAF O=C(O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1c2ccccc2[C@@H]2OCC[C@@H]2[C@@H]13 169295380 ADBRMMHYTJFVFR-RQYUXHDWSA-N 339.347 1.517 0 1 EDAF O=C1C2=N[C@@H]3C[C@@]45C[C@H]([C@H](O)C=C4S3)[N+]3=C(c4c(c[nH]c41)CC3)[C@H]25 169723196 BTVQWNTYNLEIKA-LIBFUANQSA-O 338.412 1.120 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@@H]1O 2356463870 PPHNJPZWSBVJOU-HWNAMQAFSA-N 348.321 1.584 0 1 EDAF CC(=O)OCCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1O 2356453950 RPIJRIYTAGVOJO-OJLVUWQFSA-N 328.405 1.730 0 1 EDAF CCc1ccc(CNc2nc3nc(CC(=O)OC)cc(O)n3n2)cc1 21178284 VMVQWZJQKWQUJY-UHFFFAOYSA-N 341.371 1.720 0 1 EDAF O=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1O 100844036 AKBSQCFRRYJKJD-NUZBWSBOSA-N 327.340 1.278 0 3 EDAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C(=O)OC)CCC(=O)N12 2356678326 AUISIAKBJMPSAA-ACJLOTCBSA-N 342.351 1.256 0 1 EDAF CN1O[C@](C)(CC(=O)N2CCOCC2)N=C1c1ccccc1Cl 74373302 WDWYWVZVZKPIFN-MRXNPFEDSA-N 337.807 1.929 0 3 EDAF COc1ccc(CO)c2c1Nc1c(C(=O)O)cccc1N2C(=O)CO 14455260 UPHHRLMPMZJQIP-UHFFFAOYSA-N 344.323 1.600 0 1 EDAF biogenic CC(=O)Nc1cccc(-c2nc(NCCCO)c3ncn(C)c3n2)c1 49035934 AFHGEFHFGZVRHA-UHFFFAOYSA-N 340.387 1.783 0 1 EDAF NS(=O)(=O)c1ccc(NN2C(=O)CS[C@H]2c2ccccc2)cc1 84731385 LMWPQPVQIFNCPV-HNNXBMFYSA-N 349.437 1.935 0 1 EDAF CC(C)N1CCN(CCNC2CCN(c3cccc(N)c3)CC2)CC1 618009553 FIJWECPLHLSSJA-UHFFFAOYSA-N 345.535 1.853 0 1 EDAF c1cc2c(cc1CN1C[C@H]3COC[C@H](N4CCCC4)[C@@H]3C1)OCO2 299842511 HLVYLNYHIFDHQC-BBWFWOEESA-N 330.428 1.958 0 1 EDAF CC[C@@H](CO)Nc1nccc(-c2cnc3sc(C)cn3c2=O)n1 299850223 QNLCJZQNSILIPW-JTQLQIEISA-N 331.401 1.704 0 1 EDAF CNC1=C[C@@]2(NCCc3ccc(C(=O)N(C)C)cc32)C(Cl)=NN1C 962927294 PWRKOIVQNDZVKZ-KRWDZBQOSA-N 347.850 1.288 0 1 EDAF COCCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O 5109175 GWRXDUKQGDKTTI-UHFFFAOYSA-N 348.428 1.562 0 1 EDAF CS(=O)(=O)c1ccc(O[C@@H]2COCCN(C(=O)C3CC3)C2)cc1 2356422239 KHEWEVHKSRKEHC-AWEZNQCLSA-N 339.413 1.106 0 1 EDAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]21 2356287917 RUCORVWBISIBCA-LAFICXMXSA-N 329.462 1.928 0 1 EDAF Nc1nc(C(=O)NCc2ccccc2)cn2nc(-c3ccco3)nc12 28526121 NPPMROMZLZOWBR-UHFFFAOYSA-N 334.339 1.897 0 1 EDAF Nc1nccc(-c2cc3c([nH]2)C[C@@H](COCc2ccccc2)NC3=O)n1 62233073 IFQCFAUSONLHSX-ZDUSSCGKSA-N 349.394 1.925 0 1 EDAF COc1cc2c(cc1O)[C@H]1C=c3ccc(O)c(OC)c3=CN1CC2 2356866272 VNBLQROLZPVTJF-OAHLLOKOSA-N 325.364 1.247 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN2CCOC[C@H]12 40555092 RBUCRYZIRXSCST-UONOGXRCSA-N 339.823 1.524 0 1 EDAF Cc1ccc(Cl)cc1OCc1nc(N2CCNCC2)cc(=O)n1C 45291085 LNPMDOBQNNZCDL-UHFFFAOYSA-N 348.834 1.731 0 1 EDAF Cc1cc2c(cc1C)=N/C(=C1/N=NNN1Cc1ccccc1)C(=O)N=2 199202578 JZPMUCZSAZGZME-MSUUIHNZSA-N 332.367 1.640 0 3 EDAF CO[C@@H]1C[C@@H]2N3CC[C@]2(c2cc4c(cc2C3)OCO4)[C@H]2NCC=C[C@H]21 238737301 MKJUIDDKOBKIIS-LRLHPVAZSA-N 340.423 1.804 0 1 EDAF O=C(NCCc1ccncc1)[C@H]1CC[C@H]2[C@@H](CCN2CC2CC2)O1 299843582 UMICXFLVXAYPFS-RCCFBDPRSA-N 329.444 1.772 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(Cl)ncc2[nH]1 586921898 OSDYOGMBBJCCIH-UHFFFAOYSA-N 325.781 1.460 0 1 EDAF O=Cc1ccc(OCCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587566681 XKHXRKXGVPQJGO-UHFFFAOYSA-N 334.339 1.973 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2c(O)ncnc2[nH]1)C[C@H]1CCCO1 587197125 JIOFJUOYHJJIEJ-SNVBAGLBSA-N 349.391 1.975 0 1 EDAF CCOC(=O)[C@@]1(c2nccn2C)CC(=O)c2cc(C)cc(N)c2O1 587392112 WMSHFSNBEUPGMA-KRWDZBQOSA-N 329.356 1.735 0 1 EDAF N=c1[nH]cc2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)nc-2[nH]1 587127527 VLDFAVRNMQAWIT-UHFFFAOYSA-N 344.278 1.073 0 1 EDAF C[C@]1([C@@H](N)NO)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948680 BGGDAVRBRFYBGR-KBPBESRZSA-N 345.365 1.836 0 1 EDAF CC(=O)N[C@@H](Cc1ccc(O)cn1)C(=O)NCc1cccc(Cl)c1 12946815 AWHOJAPVQRXIFY-INIZCTEOSA-N 347.802 1.804 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C[C@@H]2C=C1[C@@](O)(c1ccccc1)c1ccccn1 169362551 HJKICPDOSDEUDV-PPQLYUIVSA-N 346.386 1.782 0 1 EDAF COc1cc2c3c(c(=O)oc2c(C2OCCCO2)c1O)CNCC3 1857563884 OYCOBZAGYAIKMT-UHFFFAOYSA-N 333.340 1.588 0 1 EDAF CN1C[C@H](N=c2[nH]c3cc[nH]c3c(=O)n2C)C[C@H](c2ccccc2)C1 1857570176 JRIBEBYKWORBGC-LSDHHAIUSA-N 337.427 1.583 0 1 EDAF COC(=O)C1CCN(c2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 2866 QNTSROYOXYHHMS-UHFFFAOYSA-N 326.356 1.794 0 1 EDAF CCOC(=O)Cc1nc2nc(N3C[C@H](C)O[C@@H](C)C3)ccc2[nH]c1=O 233408 XIBFCWQUVNEVTB-QWRGUYRKSA-N 346.387 1.037 0 1 EDAF O=C(NCC1(COc2cccnc2)C[C@H](O)[C@@H](O)C1)C1CCCC1 2356319136 FXTJNVNHALKPSO-HOTGVXAUSA-N 334.416 1.269 0 1 EDAF CC1=NNC(=O)[C@@H]1[C@H]1CC(c2c[nH]c3ccccc23)=NNC1=S 102963797 YVGSPAVLFMRTFE-YGRLFVJLSA-N 325.397 1.931 0 1 EDAF CN(c1ccccc1)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1 29465151 SGFWVPMENQKZGT-UHFFFAOYSA-N 329.385 1.619 0 1 EDAF c1ccc2c(c1)Cc1cc([C@H]3CNCCNCCNCCN3)ccc1-2 29126452 QFPGSIXSLGOLRU-OAQYLSRUSA-N 336.483 1.671 0 1 EDAF O[C@]12COc3c(ccc4c3OCO4)[C@H]1Oc1cc3c(cc12)OCO3 14648522 OOCFJEXFOZXGCV-SJORKVTESA-N 328.276 1.858 0 1 EDAF biogenic C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 217742135 JNDSMEHECBJJHD-AWEZNQCLSA-N 325.409 1.722 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@@H](CC)N2 82208179 VVWHRCLJBNAWAV-CYBMUJFWSA-N 342.399 1.876 0 1 EDAF NC(=O)[C@H]1CSCN1C(=O)c1ccc(C2CC2)c(OCC2CC2)n1 146262005 PACWXBITGZWEJG-CQSZACIVSA-N 347.440 1.748 0 1 EDAF COC[C@@]1(C)O[C@@](C)(n2cnc3c(N)ncnc32)C(C)(C)[C@]1(C)N 95535499 AZOQTOZJBGSAPA-OWCLPIDISA-N 334.424 1.260 0 1 EDAF Oc1nc(O)c2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2n1 587039138 CICMZYPFMZPEDG-UWVGGRQHSA-N 329.385 1.710 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@H]1CN[C@H]4C(=O)O)[C@@H](C2)C3=O 587441448 TYZAOJZCSLSXFK-SBWQUCAFSA-N 329.352 1.264 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(O)ncnc3[nH]2)cc1 586927847 YBPYCXOICRLMAF-UHFFFAOYSA-N 346.368 1.278 0 1 EDAF C[C@@H]1C/C(=C2\O[C@@H]3CC(=O)N3[C@@H]2C(=O)OCc2ccccc2)C(=O)O1 205377028 DVLLKFBRONEGAN-YRDMFAGLSA-N 343.335 1.277 0 1 EDAF Cc1ccc(CCN2C(=N)NC[C@@H]2CCCCN2CCNC2=N)cc1 1857752457 BDPGQROKINOYNY-KRWDZBQOSA-N 342.491 1.756 0 1 EDAF CCCNC(=O)Cn1nc(C)n2c(cc3c(OC)cccc32)c1=O 6749743 NOJROOMBAKCVES-UHFFFAOYSA-N 328.372 1.492 0 1 EDAF CSCC[C@@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)COC1=O 7998195 JCMPDFWMPUSKDF-VAFQMXCQSA-N 343.445 1.543 0 1 EDAF O=C(Cc1ccccc1)N1CC(=O)N(Cc2ccco2)C[C@H](O)C1 105845932 DCKIUGQHHFULEG-HNNXBMFYSA-N 328.368 1.054 0 1 EDAF CCOC(=O)N1CCC(Nc2c(-c3ccccc3)c(=O)c2=O)CC1 104167322 NOPSJSXKAWLTQB-UHFFFAOYSA-N 328.368 1.982 0 3 EDAF CC(C)CCNS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 20574733 KTIULGWBLVZPRP-UHFFFAOYSA-N 327.431 1.823 0 1 EDAF COc1cc(C(=O)Nc2cc(N)ccc2C(N)=O)cc(OC)c1OC 27631557 VNEKJEQQDDGZID-UHFFFAOYSA-N 345.355 1.646 0 1 EDAF CC1=CC(=O)O[C@@H]2CC[C@@H]3CC=C(COC(=O)[C@@](C)(O)[C@H](C)C1)N32 2356742430 SBROHHBIDHUOIN-OSDKZWGASA-N 335.400 1.888 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@@]1(O)c3ccccc3OC[C@@H]1O2 14557221 KDJHEZRWCNFWGE-SCLBCKFNSA-N 344.319 1.633 0 1 EDAF biogenic CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2F)c1=O 1911571635 KPFRBZATRPWYSP-UHFFFAOYSA-N 343.358 1.288 0 1 EDAF c1coc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCC5CC5)CO[C@H]34)n2)c1 36368679 MQGOIDTUQGGHCD-XOSAIJSUSA-N 342.399 1.683 0 1 EDAF biogenic COc1ccc2c(c1)CCC1(CCN(CCN3CCNC3=O)CC1)O2 13472080 UYAULGWLKNLYOB-UHFFFAOYSA-N 345.443 1.880 0 1 EDAF COc1ccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC 13478021 NMYFCINXTYVZIN-SOFGYWHQSA-N 342.355 1.148 0 1 EDAF CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1Cl 169350450 LMIWYQMGDNTJDR-NWDGAFQWSA-N 337.763 1.182 0 1 EDAF NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2cc(Cl)ccc21 427319 VHQOLGBPUPWGAT-UHFFFAOYSA-N 349.799 1.412 0 1 EDAF CCO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1 2356450195 KUFPZVJSFSQILK-DXFYZWRZSA-N 334.409 1.069 0 1 EDAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1C=CC1=C[C@H]3C[C@@]12CC[C@]3(O)CO 2356512788 DXRPLPCZCCHWTR-UQEPQNNOSA-N 334.456 1.782 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccccc3C)nc2n1 21178377 VEHKHADXJPHRGJ-UHFFFAOYSA-N 327.344 1.466 0 1 EDAF CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C(C)(C)COC(C)=O 26969158 AWDVACRNZJJBAN-GFCCVEGCSA-N 327.377 1.089 0 1 EDAF CCc1c(C)nn(CC(=O)N[C@H](C(=O)O)c2c(C)n[nH]c2C)c1C 67650098 JPIUBYTUVUEOKE-HNNXBMFYSA-N 333.392 1.344 0 1 EDAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H](O)C[C@H](O)Cc1cc(O)cc(=O)o1 2356655881 OPFJLTUTGMXQDY-ZXTQRBJTSA-N 338.400 1.519 0 1 EDAF COCCn1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)c1 148230247 SWJKHBJVAYGKOM-UHFFFAOYSA-N 341.415 1.989 0 1 EDAF CC(C)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@]2(C)[C@@H]13 257461977 KDORDIOOUCRJPK-BJRXTBDESA-N 346.379 1.130 0 1 EDAF O=C1NC(=O)C(c2nnc3ccccn23)=C1c1c[nH]c2ccccc12 299859031 VKQIYNOBMOJREU-UHFFFAOYSA-N 329.319 1.778 0 1 EDAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C(=O)O)OCC1=O)CC2=O 587494696 ZTMKRSJJJAXGEY-QGZVFWFLSA-N 332.308 1.617 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587257101 ZFIBBQFFVRDDHZ-YGRLFVJLSA-N 333.392 1.888 0 1 EDAF Cn1nc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(F)c1O 587154924 GNXPWVHBWCMVLX-UHFFFAOYSA-N 331.351 1.640 0 1 EDAF COc1cncc(N)c1-c1nc2cc(N3CCN(C)CC3)ccc2[nH]1 587254354 NFECHLDOHVKICH-UHFFFAOYSA-N 338.415 1.968 0 1 EDAF NS(=O)(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586968273 BEMOYEXNJCGBOE-UHFFFAOYSA-N 336.398 1.136 0 1 EDAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(O)ncnc2[nH]1 587039095 PJQUWEVTBDILGA-UHFFFAOYSA-N 335.349 1.924 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1 586929763 JCZSHLZTSWTGRX-UHFFFAOYSA-N 345.380 1.694 0 1 EDAF Cc1nc(O)nc(O)c1[C@@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035195 WNPOTKXRFIHZPV-BJOHPYRUSA-N 326.356 1.339 0 1 EDAF O=P(O)(O)C(CNC12CC3CC(CC(C3)C1)C2)P(=O)(O)O 13673783 ZKNGQQAWMSTLOO-UHFFFAOYSA-N 339.265 1.226 0 1 EDAF CCCS(=O)(=O)N1Cc2c(ncn2C(C)C)C[C@H]1C(=O)OC 15676508 SDJXOZPYEHKXMK-LBPRGKRZSA-N 329.422 1.104 0 1 EDAF biogenic COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1 21840 HJSDGVOHRUVZOW-UHFFFAOYSA-N 348.362 1.932 0 3 EDAF CC(=O)Nc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1 103230797 UBWUJHNRIQBUES-UHFFFAOYSA-N 332.404 1.219 0 1 EDAF CNC(=O)C[S@](=O)C[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 28465405 NUWWATJCPPEDJK-IEROGBPDSA-N 342.892 1.870 0 1 EDAF CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCCOC)c1=O 43070621 DENCXNIFWAHIHY-UHFFFAOYSA-N 328.372 1.610 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(C(=O)[C@@H](N)Cc1ccccc1)CC2 473113245 IDLDFNNCRCKANX-YYIAUSFCSA-N 330.428 1.747 0 1 EDAF O=C(NC1CC1)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 299877546 HMHAHDZEDSGSDY-WBOJAVRRSA-N 330.409 1.309 0 1 EDAF COC(=O)[C@@H]1CC(OC)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440228 BLKTVVJAUYFQJD-VBHSOAQHSA-N 330.336 1.905 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(NCC(=O)O)nc1)O2 587385607 DJGTXJKRJZWAPF-ZDUSSCGKSA-N 328.328 1.570 0 1 EDAF COc1nccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12 586929542 XONQSUTYTZUXOM-UHFFFAOYSA-N 333.373 1.182 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895241 BLIXYWLRNDNBPO-UHFFFAOYSA-N 331.397 1.973 0 1 EDAF Cc1ccnc2c1CCN[C@@]2(CN1C(=O)CCC1=O)c1ccccc1 963068130 JXTHWOFEYJWFDO-FQEVSTJZSA-N 335.407 1.928 0 1 EDAF CN(C)Cc1cc2cc(-c3cc(O)c(C(=O)O)c(=O)[nH]3)ccc2n1C 142827951 WLZDNAUKVWZXTE-UHFFFAOYSA-N 341.367 1.999 0 1 EDAF O=C(O)c1c(F)cccc1CCCn1cnc2c1NC=NC[C@H]2O 13807497 KJCXATQRJJMJRL-GFCCVEGCSA-N 332.335 1.840 0 1 EDAF CCOC(=O)Cc1cccc(Cn2cnc3c2NC=NC[C@@H]3O)c1 13807649 QIVGAHPWPDZIGR-AWEZNQCLSA-N 328.372 1.524 0 1 EDAF CCOC(=O)[C@@H]1CN(C)C[C@@H](c2cc(OC)c(C)cc2OC)C1=O 169318758 BMHVTJACMQSGMB-UONOGXRCSA-N 335.400 1.790 0 1 EDAF O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cnc2ccccc2n1 168148246 MZNXQZXSEKRMJZ-UHFFFAOYSA-N 333.347 1.982 0 1 EDAF C[C@@H](O)[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204411963 DMULQEFQFPEUPK-QMTHXVAHSA-N 341.333 1.994 0 1 EDAF N[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1 1857765124 ATTHQUFZMLGUHV-GJZGRUSLSA-N 346.408 1.531 0 1 EDAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccco2)C1 4612124 OUXTVBMCJDBIQN-MCIONIFRSA-N 338.404 1.176 0 1 EDAF CN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1 6973981 MUECGPQEALTPLI-UHFFFAOYSA-N 337.401 1.983 0 1 EDAF N[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C1 103282380 OYWIWUJZRKTRLO-NSHDSACASA-N 327.384 1.962 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@@H]2O)cc1 2356301928 HYAVPNNCBIQMNQ-GUDVDZBRSA-N 340.423 1.643 0 1 EDAF CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2C(=O)CCCN21 26568973 FVYMBKZKMKGLAH-PBHICJAKSA-N 339.395 1.723 0 1 EDAF CCOC(=O)c1ccc(NC(=O)c2ncn3c2C(=O)N[C@H](C)C3)cc1 61921849 PJTDWPVVWJHOAB-SNVBAGLBSA-N 342.355 1.444 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2F)[C@@H]1O)c1ccccc1 2356559718 IUGVDCCFFABLJJ-SQNIBIBYSA-N 344.386 1.474 0 1 EDAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN(C)Cc1ccccc1 2356729114 HQRWBUUYVRVQNF-QRVBRYPASA-N 345.487 1.591 0 1 EDAF CC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2c1cc(-c2ccco2)nn1C 2356857876 SNMUSIRGOUBPOV-QLFBSQMISA-N 328.416 1.994 0 1 EDAF C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)CC1CC1 61926225 DYCIXZHXLKTHTQ-AWEZNQCLSA-N 342.442 1.344 0 3 EDAF CC(C)(C)OC(=O)NC1(c2nc3cnnc(O)c3[nH]2)CCC(O)CC1 587237240 NRJRKQPIPPVEGB-UHFFFAOYSA-N 349.391 1.713 0 1 EDAF CCc1cccc2c1[C@]1(N[C@@H](C(=O)O)Cc3c1nn(C)c3C)C(=O)N2 962708739 JXUIAIISNULKIC-FZKQIMNGSA-N 340.383 1.086 0 1 EDAF C[C@@]1(C[C@H]2C=CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211029 AABJEGGQNXEOHU-VFSPDHHESA-N 340.427 1.739 0 1 EDAF CC[C@H](C)c1c(O)nc(SCC(=O)NC[C@H]2CCCO2)[nH]c1=O 5129483 BBWYLQMEXSXIOJ-VHSXEESVSA-N 341.433 1.376 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)cc21 5848149 PXZDLINBBKAIPK-SNVBAGLBSA-N 333.363 1.657 0 1 EDAF COc1cc(CN2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC 5888718 SVDAHSSZMDLAEV-UHFFFAOYSA-N 345.403 1.225 0 1 EDAF O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21 12479946 RYPJPWDCVQACMS-UHFFFAOYSA-N 329.377 1.900 0 3 EDAF COc1ccc([C@H](C)N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1 169300659 REKWHZMALYIKHA-YHUZLLMVSA-N 329.352 1.623 0 1 EDAF Cc1c(S(=O)(=O)NCCCN2CCOCC2)[nH]c2ccccc12 1857539894 XKVKPRMYBRNDEG-UHFFFAOYSA-N 337.445 1.477 0 1 EDAF Cc1cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2s1 64528390 GORHTMQNKGBUCM-UHFFFAOYSA-N 333.344 1.839 0 1 EDAF CCCn1c(=O)c2nc([C@@H]3CCC[C@@H](N)C3)[nH]c2n(CCC)c1=O 29555680 UJIBBITWRBXXCH-VXGBXAGGSA-N 333.436 1.691 0 1 EDAF CC(=O)OCC(=C[C@@H]1[C@H](C(C)C)CC[C@@]2(O)COC(=O)[C@@H]12)C(=O)O 2356325755 QSGAITMJUHFIII-ZOMKSWQUSA-N 340.372 1.147 0 1 EDAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)C2CC2)CN(C)C(=O)C1 2356585936 GQYCDQUNCRYIME-LSDHHAIUSA-N 337.464 1.398 0 1 EDAF COC(=O)c1c(C(F)(F)F)nn(Cc2ccccn2)c(=O)c1O 84713086 RCLVFTPADUMUER-UHFFFAOYSA-N 329.234 1.198 0 1 EDAF CCCNC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 227270759 FJDRIMCESNQYSC-WBOJAVRRSA-N 332.425 1.556 0 1 EDAF CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95903516 RVMSLRXUHQCABA-ZNMIVQPWSA-N 341.452 1.005 0 1 EDAF O=[n+]1[nH]c2c(Cl)cnn2c2cc(I)ccc21 377797786 AXDFLDVKGDXCBE-UHFFFAOYSA-N 347.523 1.988 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(C(=O)c3ccccn3)C[C@@H]12)N1CCCC1 299842237 DQRUBPMLYOUISC-XHSDSOJGSA-N 343.427 1.429 0 1 EDAF CNC(=O)Cc1cnn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c12 653631976 MSGXQZNOHDALDC-UHFFFAOYSA-N 346.774 1.640 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(N)(=O)=O)cc1)O2 587410673 VQAKWNIAFQAAAP-OAHLLOKOSA-N 332.381 1.931 0 1 EDAF CCC12CN3CCN(CC(C3)[C@@]13CC(=O)c1cc(C)cc(N)c1O3)C2 587394380 FZVROJAEZRSQIH-DZJIEVIWSA-N 341.455 1.939 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(CCO)ccc3[nH]2)n(C)c1 586947626 WQZRXRDCBMWVBQ-UHFFFAOYSA-N 334.401 1.011 0 1 EDAF C[C@H](CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)CC(=O)O 587963141 OPACITXVLPSFMX-SNVBAGLBSA-N 339.417 1.857 0 1 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587250117 HNBWOUXHCGWVKR-UHFFFAOYSA-N 347.352 1.681 0 1 EDAF Cc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O 1772604174 KAOLALHCOGPKHQ-UHFFFAOYSA-N 344.392 1.481 0 1 EDAF COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1/C=C/c1ccccc1 12384282 QIHLJTBQJBLTBV-FAWRHQAUSA-N 346.379 1.618 0 1 EDAF CN1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 12479886 OLMUDRAPUWGDMB-UHFFFAOYSA-N 342.420 1.816 0 3 EDAF CC(C)[C@H](Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O 13759711 WLGLBXWQTBMGNO-LBPRGKRZSA-N 342.428 2.000 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccncc1 169332018 QTOSQQAHQJYVHN-OAHLLOKOSA-N 331.397 1.801 0 1 EDAF C[C@]1(c2cc(N[C@@H]3CCOC3)ccc2F)N=C(N)COC[C@@H]1F 169702877 UPNYTQSKKDHJPL-DIOULYMOSA-N 325.359 1.967 0 1 EDAF Cc1ccc2c(c1)N([C@H](C)C(=O)NCc1ccccn1)C(=O)CO2 423174 ILGPUZAZJFUNIM-CYBMUJFWSA-N 325.368 1.820 0 3 EDAF COc1ccc(-c2c(N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1OC 1616423 HITHOCGBOWDCES-UHFFFAOYSA-N 341.367 1.990 0 1 EDAF COc1ccc(CCNC[C@@H](O)COc2ccc(O)cc2CO)cc1 26291474 AFCKYABAEWXXRH-QGZVFWFLSA-N 347.411 1.465 0 1 EDAF CN1C(=O)c2cc(Cl)c(Cl)cc2[C@]2(CC(O)=NC2=O)C1=O 26179408 LFONTHCMNILHCC-ZDUSSCGKSA-N 327.123 1.730 0 1 EDAF Oc1cc(CSc2n[nH]c(-c3ccccc3)n2)nc2ncnn12 21093302 VFLVFXMYWWUURE-UHFFFAOYSA-N 325.357 1.907 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 194979078 MYEYUQQXUIDIPN-XOBRJEKQSA-N 329.396 1.152 0 1 EDAF O=C(O)C(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)O 84669902 JQZDZGRDJYOSBJ-ZDUSSCGKSA-N 333.365 1.727 0 1 EDAF CN1O[C@@H](n2cc3cc(-c4ccccc4)oc3nc2=O)C[C@@H]1CO 96935182 CUTCVWQUCQRXDV-UKRRQHHQSA-N 327.340 1.783 0 1 EDAF O=S(=O)(c1ccc(F)cc1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1 299842610 VHJWUONJTGSBQD-GJZGRUSLSA-N 348.403 1.658 0 1 EDAF COc1cncc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12 586959540 QYNLSSCUIURBCA-HNNXBMFYSA-N 348.384 1.435 0 1 EDAF NS(=O)(=O)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1 586896374 CIDBVMKULIDSDD-UHFFFAOYSA-N 329.381 1.996 0 1 EDAF O=C1C[C@H]([C@@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 587530259 FKGONHAMQBDYOT-UONOGXRCSA-N 342.284 1.369 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586931485 FFTUVHRDRFSDHR-UHFFFAOYSA-N 337.323 1.895 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)c(F)c21 13649588 VGZMCLVFNZOQGR-MRVPVSSYSA-N 337.326 1.535 0 1 EDAF CN1CCN(C=C2N=C(c3cc(-c4ccccc4F)[nH]n3)ON2)CC1 1857618225 WVKKYIUJVUYKFP-UHFFFAOYSA-N 342.378 1.544 0 1 EDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CN[C@@H]2CC[C@H](O)C2)[C@@]2(O)C[N@@]12 2356370363 OWYLLOHDZAVQNA-HDBPMFKOSA-N 344.455 1.498 0 1 EDAF CCOC(=O)c1c(S(=O)(=O)NCCCOC)c(C)n(C)c1C 7002827 DXRUIQXNZRNIFG-UHFFFAOYSA-N 332.422 1.133 0 1 EDAF CN(CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)CC(=O)O 26024108 ZBIISKDBQLYGPO-YFBAIUBQSA-N 340.420 1.694 0 1 EDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3O 13298261 QAHZAHIPKNLGAS-RCYJLBNCSA-N 331.368 1.195 0 1 EDAF biogenic CC(=O)c1cn(CC(=O)N2CCC[C@@](O)(CO)C2)c2ccccc12 72161662 WQSONLAVPHDINL-SFHVURJKSA-N 330.384 1.190 0 1 EDAF O=C1C=CC[C@H](C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/c2ccccc2)O1 84154300 QJVWVKROYUAXBN-CGBICUDZSA-N 332.396 1.825 0 1 EDAF biogenic,in-vitro CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95908210 UDNDOFJZCBESNN-BZUAXINKSA-N 340.464 1.508 0 1 EDAF O=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(NCCO)c21 96021162 KNSWTCBWIJSYDL-CQSZACIVSA-N 348.424 1.373 0 3 EDAF COc1cc(-c2ccccc2C(F)(F)F)nn1CCS(N)(=O)=O 587863291 FXTWJWONLMLDEC-UHFFFAOYSA-N 349.334 1.866 0 1 EDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(O)ncnc2[nH]1 587194924 ZTEJYBBNJJUVSK-SECBINFHSA-N 336.396 1.576 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cncnc3[nH]2)s1 587023749 HBSGOAWGYWLWLB-UHFFFAOYSA-N 333.377 2.142 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(-c3c(N)cccc3O)[nH]c12 587250723 QNCNRMIDTMQPKD-UHFFFAOYSA-N 332.385 1.768 0 1 EDAF Cc1c2c(nn1C)[C@H](c1cnc(NC(C)C)nc1)N[C@H](C(=O)O)C2 962704940 DXEDWCJSHJREAG-STQMWFEESA-N 330.392 1.027 0 1 EDAF NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)ccc2=O)cc1 1857534267 JUUOOIOGZQNKAU-UHFFFAOYSA-N 343.364 1.253 0 1 EDAF Cc1nc[nH]c1-c1nc2ccccn2c1NCCN1CCOCC1 1857561358 IQYCFBDHBTWZFI-UHFFFAOYSA-N 326.404 1.777 0 1 EDAF CCOc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1 1857749931 LVVOAGXWCMWRSZ-UHFFFAOYSA-N 345.424 2.000 0 1 EDAF COC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C 420637 YPOALRJJNYKHRS-UHFFFAOYSA-N 331.401 1.742 0 3 EDAF CCN(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1 1651318 MFBPWFJTYVWCOR-ZFWWWQNUSA-N 349.431 1.925 0 1 EDAF O=S1(=O)CC[C@@H](Cc2cc(O)n3nc(-c4ccco4)nc3n2)C1 23144572 YPTPWANUGLDOAK-VIFPVBQESA-N 334.357 1.067 0 1 EDAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccco2)C1 61908350 AJCAUWJKDZXTIN-HNNXBMFYSA-N 342.417 1.378 0 3 EDAF CO[C@H](C=C[C@]1(C)OC(=O)C[C@@H]1O)C(C)=CCC[C@](C)(O)[C@@H](C)O 2356701167 WTGFMJOVYSRJDF-YONAWACDSA-N 342.432 1.482 0 1 EDAF COCCCNC(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccccc1 20060398 PRPGQVIVTGQMPB-KBPBESRZSA-N 347.444 1.498 0 1 EDAF O=C(CCCO)CCCCCCCCCC1=N[C@H](CO)[C@H](O)[C@@H]1O 13380005 CMHLWFDIUYEHTJ-KURKYZTESA-N 343.464 1.376 0 1 EDAF biogenic CC(C)(OS(=O)(=O)O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 14689157 XMCQSDQWIRCJNF-SECBINFHSA-N 342.325 1.400 0 1 EDAF biogenic CN1C(=O)[C@@H]2[C@@H](N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O 40937231 SIKKJYKLUJCDNQ-SWICKSTGSA-N 332.791 1.916 0 1 EDAF in-vivo Cc1ccc(N2C[C@H]3CN(C(=O)c4ccccc4)CCO[C@@H]3C2)nn1 299842014 IJWWIISNSYILFC-IAGOWNOFSA-N 338.411 1.762 0 1 EDAF CSc1ccc(C(=O)N2CC(=O)N(CC3CC3)C[C@H](O)C2)cc1 299851763 JMMLMFMJGYVXTP-AWEZNQCLSA-N 334.441 1.464 0 1 EDAF COc1c(CO)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C 299853459 KPMYVWBVTQHIQI-UHFFFAOYSA-N 334.767 1.315 0 1 EDAF C[C@@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)C1=O 653789002 WHPJJJNESHTZAJ-ZIAGYGMSSA-N 329.400 1.119 0 1 EDAF CN(Cc1nc2c(O)ncnc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170807 STEQVXOXQCMAGN-UHFFFAOYSA-N 337.336 1.018 0 1 EDAF COc1cc2c3c(c1)OC(CCC(=O)O)(CCC(=O)O)[C@@H](C2)C3=O 587447239 OFZGTDGZHCTJMH-NSHDSACASA-N 334.324 1.911 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(CC(C)(C)CC(=O)O)[nH]c12 587954918 CVWQPUBRHJBUFK-UHFFFAOYSA-N 339.417 1.857 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586922991 NZSZXERWVABXHL-LURJTMIESA-N 327.174 1.898 0 1 EDAF CN(C)c1ccc(-c2cc3nccnc3c(NCCC(N)=O)n2)cn1 203741599 RQIHWUXZUCCRLQ-UHFFFAOYSA-N 337.387 1.440 0 1 EDAF COc1ccc(-n2nc3c(=O)[nH]c(-c4ccccc4)cn3c2=O)cc1 1772607837 MIGXWMDQJSZTOR-UHFFFAOYSA-N 334.335 1.849 0 1 EDAF N=C(N)c1ccc(COc2ccc3c(c2)CN(CC(=O)O)C3=O)cc1 13802310 IBZYOIITYJUPHN-UHFFFAOYSA-N 339.351 1.590 0 1 EDAF Cc1ccc(CN2C[C@@H]3C[C@H](C(=O)NCc4cccnc4)[C@H](C2)O3)o1 1857586050 SQGYMQSWOJPINB-BZSNNMDCSA-N 341.411 1.889 0 1 EDAF COc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NC[C@H](O)CO 776332 PYTCTOGOZDCODM-NSHDSACASA-N 348.399 1.731 0 1 EDAF C[C@@H](Oc1ccccc1Cl)C(=O)NN1C(=O)CC(=O)N=C1S 6491441 GVMHPIOEAXNNKO-SSDOTTSWSA-N 341.776 1.183 0 1 EDAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)[nH]1 101463993 DEYDJLWHEKXMEI-AWNIVKPZSA-N 325.349 1.697 0 1 EDAF Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)on1 100800437 WMZLCOKHVXZWFG-UHFFFAOYSA-N 335.341 1.482 0 1 EDAF CC=C(CO)C(=O)OCC1=CCN2CC[C@H](OC(=O)C=C(C)C)[C@H]12 2356482381 MMQLVYYYZSPCSB-RDJZCZTQSA-N 335.400 1.361 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3cccc(F)c3)C[C@H](O)[C@H]2CO)n1 2356594919 LPFMDDXDHJBZDB-OKYOBFRVSA-N 345.418 1.614 0 1 EDAF C[C@@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O 36382377 PMJKHOMYUMSUOV-ZDUSSCGKSA-N 339.399 1.660 0 3 EDAF O=C1C[C@H](OCc2cn(-c3ccccc3Cl)nn2)[C@H]2CO[C@@H]1O2 1911570416 FJKPPWRYMQUEFV-RRFJBIMHSA-N 335.747 1.520 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](CC)N2 82208177 VVWHRCLJBNAWAV-ZDUSSCGKSA-N 342.399 1.876 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C[C@H](O)COCc1ccccc1 195469788 GHFRKJQLGUMDMK-QEOTZNIISA-N 327.380 1.371 0 1 EDAF COc1ccc(-c2cc3c(N4CCN(C)CC4)nc(N)nc3[nH]2)cc1 95594120 DAOZOMZYCFJQIE-UHFFFAOYSA-N 338.415 1.968 0 1 EDAF C[C@H]1C(=O)[C@@]23C[C@@H](O)[C@H]4[C@@]5(CCC[C@@]4(C)C(=O)O5)[C@@]2(C)CC[C@]1(O)C3 95919181 VEIDUZHKRMUORW-PGDSUDNMSA-N 348.439 1.980 0 1 EDAF biogenic,in-vitro CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95908010 GTWYPIFYOHIWKX-QLFBSQMISA-N 341.452 1.005 0 1 EDAF Cn1ncc(C(=O)c2ccc3c(c2)n(C(C)(C)C)c(=O)n3C)c1O 299857393 CSVPARJLHWINOM-UHFFFAOYSA-N 328.372 1.765 0 1 EDAF O[C@H]1C=C[C@@H](O)[C@@H]2[C@@H](O)CCC3(Oc4cccc5cccc(c45)O3)[C@H]12 299830362 MTHUNPKHURTKGB-MEYPQBBUSA-N 340.375 1.986 0 1 EDAF O=C(c1ccncc1)N1CC[C@H]2CN(C3CCOCC3)CCO[C@@H]2C1 299842000 HXCCVTSDFCSPCD-FUHWJXTLSA-N 345.443 1.424 0 1 EDAF CN(Cc1nc2c(N)ccnc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171405 YWIXRISLZCRAGZ-UHFFFAOYSA-N 335.364 1.500 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586892434 SGHKIGSLOLJNHN-HUUCEWRRSA-N 328.324 1.621 0 1 EDAF CNc1cc(F)cc2c3c(N4CC[C@@H](N)C4)[nH]c(CN)nc-3nc12 1857651632 QTDBPRMCDHLYPK-SECBINFHSA-N 329.383 1.240 0 1 EDAF O=C(c1cc2ccccn2n1)N1CCN(c2ccc(Cl)nn2)CC1 4961119 HPRPJZICKMPBLF-UHFFFAOYSA-N 342.790 1.740 0 1 EDAF COc1cc([C@@H]2Oc3cc(O)cc(OC)c3C(=O)[C@@H]2O)ccc1O 2356425576 OOHNGBDTRILAQG-IRXDYDNUSA-N 332.308 1.792 0 1 EDAF N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 100388748 HHPSAMCIZQAZBG-OAHLLOKOSA-N 344.367 1.612 0 1 EDAF endogenous,in-vitro Cc1ccc(S(=O)(=O)N2N=Cc3sc(Cl)cc3B2O)cc1 195051502 UTORYIQHPOYERX-UHFFFAOYSA-N 340.622 1.436 0 1 EDAF NC(=O)c1cccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)c1 45353501 QRJZSNGNKZBELC-UHFFFAOYSA-N 340.310 1.986 0 1 EDAF C#CCN(c1ccc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143201795 AXTDVIWQOAOLOG-OAHLLOKOSA-N 343.394 1.943 0 1 EDAF CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCNC3 95555124 PECYJYPCLALBSE-UHFFFAOYSA-N 343.412 1.250 0 1 EDAF CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1 621431433 HAIHHTZUBGSYTF-CVEARBPZSA-N 328.416 1.041 0 1 EDAF CCOC(=O)CC[C@@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559990 SBSQMEKIMXCQFE-SECBINFHSA-N 349.343 1.426 0 1 EDAF CC1=C(c2ccc3nc(C[C@H]4COCCO4)[nH]c3c2)NNC(=O)C1 586911467 YWOONWOHISQNEJ-LBPRGKRZSA-N 328.372 1.276 0 1 EDAF COc1ccc2cccc(CCNC(=O)C3CN(C(C)=O)C3)c2c1 169351163 ZNIKNINEFOQECM-UHFFFAOYSA-N 326.396 1.985 0 1 EDAF CCN1C(=O)N(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)[C@H]2C=CC=C[C@H]21 1857598516 QLWCPWPLVQDXCL-BMRXWSCTSA-N 330.432 1.942 0 1 EDAF C[C@H]1C(SCc2cccnc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)N)[C@@H]12 3777807 PAEDOKMKRUFOLY-CNVPUSNMSA-N 333.413 1.435 0 1 EDAF CSCC[C@@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](C)COC1=O 3965020 JCMPDFWMPUSKDF-PWDGOWMUSA-N 343.445 1.543 0 1 EDAF CC[C@H](O)CC[C@@H](C1=C(O)[C@H](C)OC1=O)C1=C(O)[C@@H](C)OC1=O 2356325917 SLALQKXUASJYII-JXUBOQSCSA-N 326.345 1.669 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1Cl 29465159 LXIZEVZFNIAAOK-UHFFFAOYSA-N 329.813 1.478 0 1 EDAF CO[C@@H]1C[C@]23C(=C[C@@H]1O)CC(=O)N2CCc1cc2c(cc13)OCO2 2356669828 OJIWFJDWAOXBJE-FDQGKXFDSA-N 329.352 1.105 0 1 EDAF CC(C)C[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 26144391 SRUJLBVJQNSWQN-BBRMVZONSA-N 332.400 1.934 0 1 EDAF CCCC(CCC)[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@H]1NC(=N)N 72190083 VUROMZOEXLKRSQ-YJNKXOJESA-N 340.468 1.670 0 1 EDAF in-vivo CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O 40950154 WQEIENDQCZYTPJ-UHFFFAOYSA-N 327.315 1.718 0 1 EDAF COC(=O)[C@H](CO)NC(=O)c1cnc2ccc(F)cc2c1Cl 40394079 YMCMDXHNXDHXOD-NSHDSACASA-N 326.711 1.291 0 1 EDAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1N 653795316 ZVYPUMKJRINKBC-UHFFFAOYSA-N 334.343 1.276 0 1 EDAF CCOC(=O)Cn1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)nn1 587390286 GHECGNCEWBEHIY-KRWDZBQOSA-N 344.371 1.612 0 1 EDAF COC(=O)[C@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@H]1C(=O)OC 587398251 DIZMHTCSLNIPLM-KSPBDQMDSA-N 347.367 1.653 0 1 EDAF COc1ccc2c(c1OC)[C@]1(C=C(CO)OCC1=O)N(C)[C@@H](C)C2 962640451 QYPHAFCAQHURLF-BBATYDOGSA-N 333.384 1.251 0 1 EDAF CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(CC1CC1)CC2 1857546917 NAFSDBDWHMYSTO-UHFFFAOYSA-N 339.439 1.846 0 1 EDAF CCN=c1nc(-c2ccccc2CO)[nH]c(=NCc2ccccc2)[nH]1 1857607520 DKBMJVWPUYCZIG-UHFFFAOYSA-N 335.411 1.919 0 1 EDAF CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1 213885402 XBHJNGFWXQBKPI-UHFFFAOYSA-N 346.390 1.682 0 1 EDAF Cc1c(Cc2c(F)cccc2F)nc(N2CCN(C)CC2)[nH]c1=O 3648076 ODHKZVYEHOOCBF-UHFFFAOYSA-N 334.370 1.699 0 1 EDAF O=C(NC[C@@H]1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1 6893634 WOWNEMKIRQJRKW-LBPRGKRZSA-N 341.433 1.098 0 1 EDAF COc1ccccc1CN1C[C@@H](OC)CN(C(=O)CC(C)C)CC1=O 105849755 JRSPCJDJYKJRHZ-MRXNPFEDSA-N 348.443 1.927 0 1 EDAF C[C@]1(c2cccc(NC(=O)c3cnc(O)cn3)c2)COCC(N)=N1 113660446 NEVZUGJJPYBOQE-MRXNPFEDSA-N 327.344 1.037 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](C(=O)O)C3)nc21 29333340 PVMPZNVIYWQPRM-QMMMGPOBSA-N 349.318 1.165 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CCN2C1=O 2356683409 USEQVDAUYUOJKB-AGIUHOORSA-N 349.456 1.382 0 1 EDAF COC(=O)[C@]1(CC(=O)c2cc(O)ccc2O)CC[C@@H]([C@H](C)CO)O1 2356728507 LSZVUGCMASOQBS-TYFHEEPYSA-N 338.356 1.390 0 1 EDAF CCNc1nc(OC)c(C(=O)NC[C@H]2CCCN2CC)nc1Cl 34778483 LKKUPGOLHLUYNV-SNVBAGLBSA-N 341.843 1.785 0 1 EDAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CNC1 222431990 MLHKMTKJGFNNJQ-UHFFFAOYSA-N 348.410 1.603 0 1 EDAF O=C(NCCO)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O 40401151 WHYNPADTGLDBFN-UHFFFAOYSA-N 340.354 1.911 0 1 EDAF Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCN(C)CC4)C[C@@H]32)c1 97954345 MNCOMWGOINJWHR-GBESFXJTSA-N 343.471 1.501 0 1 EDAF CC1CCN(C(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)CC1 618013534 VVFCTUKWVOESNM-JKIFEVAISA-N 330.432 1.453 0 1 EDAF CC(=O)N1N=C(c2ccco2)O[C@H]1C(=O)NCCc1ccc(O)cc1 299851464 GSAXUUDKFXABAT-KRWDZBQOSA-N 343.339 1.211 0 1 EDAF O=C(N[C@H]1CN(C2CCCC2)C[C@H]2CCCO[C@@H]12)c1cnccn1 299841818 RKLKVFJPGOEERK-XOKHGSTOSA-N 330.432 1.628 0 1 EDAF Nc1nc(O)c2nc(-c3cc(Br)cnc3F)[nH]c2n1 587177966 JLHMRJQNJQFFFF-UHFFFAOYSA-N 325.101 1.604 0 1 EDAF NC1CC(Cc2nc3cc(I)cnc3[nH]2)C1 587255796 XHGFRRROVMMKGH-UHFFFAOYSA-N 328.157 1.842 0 1 EDAF CN1C(=O)C[C@H]2CN[C@@H](c3cnc(S)nc3N)c3cccc1c32 963034203 QVMASLGMFDYNQN-RMLUDKJBSA-N 327.413 1.490 0 1 EDAF O=C(O)c1ccccc1[C@@]1(C(=O)O)NCCc2nc3ccccn3c21 962981858 GCMMZTMJPDZOOJ-GOSISDBHSA-N 337.335 1.506 0 1 EDAF N=C(N)c1ccc(C(=O)NCCOc2cccc(C(=N)N)c2)cc1 13518252 AHQQGKFTYCITGQ-UHFFFAOYSA-N 325.372 1.064 0 1 EDAF O=S(=O)(c1ccc2c(c1)CN[C@H](CF)C2)N1CCSCC1 13581947 SBUKSNPHYWXCDG-ZDUSSCGKSA-N 330.450 1.408 0 1 EDAF CCc1cc(Nc2cc(=O)n(CCOCCOC)c(=O)[nH]2)ccc1C 13674951 BUVCPAZAFJZCFH-UHFFFAOYSA-N 347.415 1.814 0 1 EDAF NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169271094 WRBFVDOQDFYXNC-CYBMUJFWSA-N 326.335 1.704 0 1 EDAF C[C@H]1CN([C@H](C(=O)NC[C@@H]2N=Cc3cncnc32)c2ccccc2)C1=O 169367648 CISZNRGMFOAWIA-NUTKFTJISA-N 349.394 1.286 0 1 EDAF Cn1cc(-c2ccc3c(C(=O)N[C@@H]4CCN(C#N)C4)cnn3c2)cn1 1857561133 JQSPDRKSPNCYJM-CQSZACIVSA-N 335.371 1.020 0 1 EDAF C[C@H](O)[C@@H](CCc1cccc(C(=O)O)c1)n1cnc2c(N)ncnc21 1857761807 NEPDRXPPRALAFO-GXFFZTMASA-N 341.371 1.661 0 1 EDAF CCOC(=O)c1ncn2c1Cn1c(C)nnc1-c1cc(OC)ccc1-2 3299 WGFODZXTAHUSAE-UHFFFAOYSA-N 339.355 1.986 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)(C)N1 100762541 FTIZMQDAYRGQEU-BETUJISGSA-N 345.443 1.141 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O 2356293311 GAMPAKKNIRVLHO-KNDHEWATSA-N 348.321 1.584 0 1 EDAF O=C(c1cccc2c(CN3CCOCC3)c[nH]c12)N1CCNCC1 64512101 IMPCUXGHYKTKKV-UHFFFAOYSA-N 328.416 1.046 0 1 EDAF COc1c(C/C=C(\C)CCC(=O)O)c(O)c2c(c1C(N)=O)COC2=O 27412277 BBNVPQWJVLHHKB-FPYGCLRLSA-N 349.339 1.524 0 1 EDAF C[C@]1(O)C[C@H](O)[C]2C=CN([C@H](Cc3ccc(O)cc3)C(=O)O)C=C21 2356839978 ZBYCARSBWIJSOW-RYRKJORJSA-N 330.360 1.191 0 1 EDAF COc1cc2c(cc1O)[C]1C(C)=c3ccc4c(c3=CN1CC2)OCO4 2356857294 JVGIXPZWWLNSMQ-UHFFFAOYSA-N 336.367 1.490 0 1 EDAF COCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@H](C)CN2 82211179 RWFOSTSCXWGIRS-GFCCVEGCSA-N 330.388 1.255 0 1 EDAF CC(C)N(C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 45230175 INSZZQSHKBONKI-QJPTWQEYSA-N 326.422 1.549 0 1 EDAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCN(C(=O)c2ccccc2)CC1 148933875 NKWLDODWLHXDPS-SMDDNHRTSA-N 332.356 1.331 0 1 EDAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@@H](C1)N2C 238770508 FRQMNJFBOJQRAQ-AUBXHGJTSA-N 337.416 1.580 0 1 EDAF CC(C)OCCCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014749 IUPMIJFOVJOTNO-JKIFEVAISA-N 348.447 1.126 0 1 EDAF Cc1ccc(C=c2nc(O)c(=Cc3nc[nH]c3C(C)(C)C)nc2O)o1 299816930 ZGHZNHLZIXITAE-UHFFFAOYSA-N 340.383 1.467 0 1 EDAF COc1ccc(CN2CC[C@H]3[C@@H]2CCN3C(=O)c2cnn(C)c2)cc1 299841974 GVVJQPNKZZLSOI-ROUUACIJSA-N 340.427 1.918 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(Cl)cnc3[nH]2)CC1 586954157 BQUNIESJMWLSGZ-UHFFFAOYSA-N 329.813 1.255 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587260177 SEZQBRZIUAQWJG-LURJTMIESA-N 327.291 1.333 0 1 EDAF COC(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2n1 587259757 HWMIJZXITFZECC-NSHDSACASA-N 339.355 1.086 0 1 EDAF CCOC(=O)[C@H](OC(C)=O)[C@@]1(C)NCCc2c1c(C(C)C)nn2C 962921549 OFYKVESQAQRBFJ-RDJZCZTQSA-N 337.420 1.399 0 1 EDAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCC(O)CC1)=N2 101771874 IPQSNRXQCMVJJQ-QHCPKHFHSA-N 339.417 1.618 0 1 EDAF O=C(NCC1CCCCC1)[C@H](Cc1ccccc1)N1C[C@@H](O)C1=O 28525209 LTTFKKJPBMQTTF-DLBZAZTESA-N 330.428 1.497 0 1 EDAF COC(=O)c1ccc(CC[C@H]2Cc3c(N)nc(N)nc3NC2=O)cc1 27108817 VKQDAELHIGLDQV-NSHDSACASA-N 341.371 1.171 0 1 EDAF O=C(O)c1ccccc1C(=O)NN1CN[C@H](Cc2ccccc2)C1=O 64553691 VJYOOTKSSUFYHZ-OAHLLOKOSA-N 339.351 1.030 0 1 EDAF CCCn1c(=O)c2nc(C3CCC(N)CC3)[nH]c2n(CCC)c1=O 29553686 RDCNVAZBPBRDCZ-UHFFFAOYSA-N 333.436 1.691 0 1 EDAF COc1cc2oc(=O)c(CC(=O)N[C@H](C)C(=O)O)c(C)c2cc1OC 6075888 PJCQMAJUKNTVDT-SECBINFHSA-N 349.339 1.250 0 1 EDAF biogenic O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1F 195315343 UKTZPUANWLOTRE-XYPYXGAPSA-N 328.343 1.961 0 1 EDAF CCN(C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(C)=O)C(=O)NC(C)C 95895395 QCCVGQJIUJZNNC-KZNAEPCWSA-N 347.459 1.802 0 1 EDAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1 95866947 OJNBYUMUJVWBBH-BJLQDIEVSA-N 338.407 1.621 0 1 EDAF C=CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 618018257 WTYLYLAUKNYQFK-UHFFFAOYSA-N 347.396 1.573 0 1 EDAF O=C(NCc1ccco1)[C@H]1CCO[C@H]2CCN(c3ccncn3)C[C@H]21 299843493 SJBRLSMPKWNUDL-JYJNAYRXSA-N 342.399 1.617 0 1 EDAF COC(=O)c1ccnc2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc12 587256392 HNOPCSYZUDJGEI-SNVBAGLBSA-N 334.376 1.346 0 1 EDAF COC(=O)c1cc(Br)c2[nH]c(COCCN)nc2c1 587245209 PYYMGKBZKCFUQY-UHFFFAOYSA-N 328.166 1.587 0 1 EDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587962474 JOFCHKYICSFLEJ-MNOVXSKESA-N 335.429 1.971 0 1 EDAF NS(=O)(=O)c1ccc(OCc2cn(-c3ccc(F)cc3)nn2)cc1 1772630214 FZCVVJKDVQVEIH-UHFFFAOYSA-N 348.359 1.633 0 1 EDAF O=C(NCC1CC1)[C@H]1C[C@H]2CN(C(=O)NCC3CCCCC3)C[C@@H]1O2 1857589753 MMLSSHUUJAQHIQ-ULQDDVLXSA-N 349.475 1.892 0 1 EDAF C[C@H]1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)C[C@H](C)O1 252457 DQDNRELJGUFAFU-QWRGUYRKSA-N 335.791 1.793 0 3 EDAF Cc1ccccc1-n1c(=O)cc(N2CCC3(CC2)OCCO3)[nH]c1=O 252572 WZIZZUAHTVICQG-UHFFFAOYSA-N 343.383 1.178 0 3 EDAF O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(n1cncn1)n1cncn1 1860598 TUFXQSAGLVXWKV-UHFFFAOYSA-N 336.526 1.523 0 1 EDAF C[C@H](O)C1=CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@H]3CO 2356336497 NMUKCVFYBRHDBC-WNIRHFORSA-N 340.423 1.250 0 1 EDAF CCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64746296 SUCIDCQYROGHAJ-CYBMUJFWSA-N 338.404 1.250 0 1 EDAF O=C(NCC(=O)N1CCNCC1)c1csc(Nc2ccccc2)n1 82084918 HBETUUUQSAHEGP-UHFFFAOYSA-N 345.428 1.048 0 1 EDAF CNc1nc(N2CCC[C@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 82131380 DMBLXBHYDIUZPA-JTQLQIEISA-N 345.403 1.390 0 1 EDAF S=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@@H]1C[C@H]2C=C[C@H]1C2 195458278 NMEJFMNHQTZJIT-XADZXUCXSA-N 336.530 1.983 0 1 EDAF NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccoc3)CC1)C2 143555158 HAPBLGPUQRBOCG-UHFFFAOYSA-N 339.395 1.999 0 1 EDAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(O)nc(N)nc2[nH]1 587151467 ZXYKBKUJBYKQDG-UHFFFAOYSA-N 343.297 1.986 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O 169351354 VXPYIJDSVVMEDA-OHBODLIOSA-N 327.402 1.531 0 1 EDAF N[C@@H]1CCCN(c2cc(=O)n3nccc3n2Cc2ccccc2F)C1 1857641240 JLEBCFLQYIKXJO-CQSZACIVSA-N 341.390 1.611 0 1 EDAF CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCOC 2356298540 JYALQCAPSTWMMV-XHSDSOJGSA-N 342.553 1.149 0 1 EDAF C[C@@H]1OC[C@@H]2[C@@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H]4C[C@H]2[C@H]1[C@H](O)N34 2356378446 KMTRWCJWJKYMFP-WXAOHXNJSA-N 340.423 1.347 0 1 EDAF N[C@@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2F)C1 3637733 HKOGEICSVKWRJI-SECBINFHSA-N 349.337 1.691 0 1 EDAF CC[C@@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@@H]1O 100296862 CJDRUOGAGYHKKD-KJUVVLLVSA-N 326.440 1.555 0 1 EDAF CC(C)C[C@H]1C(=O)N(NC(=O)CCC(=O)O)CN1Cc1ccccc1 64553961 GMHVPKXDXCONJN-HNNXBMFYSA-N 347.415 1.599 0 1 EDAF C[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)O[C@@H]([C@H](C)C=CC(=O)O)[C@H](C)[C@H](O)[C@H]2C 2356470052 LLALUPXXNUSSKT-AGPBQMHMSA-N 342.432 1.797 0 1 EDAF COc1cc(OC)cc(N2NC3=CC[C@@H](OC)O[C@@]3(C)CC2=O)c1 66259877 DMESQDAHDOVCLN-IRXDYDNUSA-N 334.372 1.981 0 1 EDAF CN(C)[C]1C=CC(c2noc([C@H]3CCCN3c3ncccn3)n2)=CN1 2356826655 RXBDQECUHFLTCU-CYBMUJFWSA-N 338.395 1.752 0 1 EDAF O=C(c1ccc(-n2cccn2)cc1Cl)N1CCC[C@@](O)(CO)C1 72130948 HDBVEUUFHLLOLT-INIZCTEOSA-N 335.791 1.485 0 1 EDAF Cn1ccc2cc(CNC(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)O)ccc21 71341311 RGIWFHCPNNRHJK-UGUYLWEFSA-N 328.368 1.673 0 1 EDAF CCSC(SCC)[C@@H](CC[C@H](O)CNC(C)=O)NC(C)=O 13438933 VVWHAOSEHXIZAR-QWHCGFSZSA-N 336.523 1.601 0 1 EDAF biogenic CCOP(=O)(C[C@@H]1C[C@H](N2C=C[C@H](N)NC2=O)ON1C)OCC 40602165 UJYXZZQTMDYNSM-QJPTWQEYSA-N 348.340 1.038 0 1 EDAF NC1=N[C@@]2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1 220974056 DXFOQTNLMLHOLF-SFHVURJKSA-N 338.367 1.774 0 1 EDAF N=c1nc(-c2cc(O[C@H]3CCCOC3)c3c(=N)[nH][nH]c3c2)cc[nH]1 1911584585 HIBVNXQKXZTJTP-JTQLQIEISA-N 326.360 1.403 0 1 EDAF CC[C@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(CCOC)c2=O)N1 82207763 DMSVFTSAPIHWFP-LBPRGKRZSA-N 338.452 1.709 0 1 EDAF Cc1ncsc1[C@H](CO[N+](=O)[O-])n1cc(-c2cccnc2)nn1 95554163 QXMVRTVQDOKJQP-LBPRGKRZSA-N 332.345 1.903 0 1 EDAF CS(=O)(=O)N(CC1CCC1)C[C@H]1N[C@@H](CO)[C@H]1c1ccccc1 95894904 WCBKKDDRMKYTRC-IKGGRYGDSA-N 338.473 1.165 0 1 EDAF COc1ncccc1CN1C[C@H]2OCC[C@H]2[C@@H](C(=O)N2CCCO2)C1 96065604 RQAVTOPABZBOND-HRCADAONSA-N 347.415 1.091 0 1 EDAF Cn1c(=O)c2c(cc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O 95594333 LQPREAQKIYKQRO-GQCTYLIASA-N 339.351 1.475 0 1 EDAF O=C(O)CNCCNCc1nc2ccc(Br)c(F)c2[nH]1 587229067 MOAJSVFVNGYFRK-UHFFFAOYSA-N 345.172 1.228 0 1 EDAF Nc1ncnc2[nH]c(-c3cncc(I)c3)nc12 587184680 LZSJVISNJUUWRN-UHFFFAOYSA-N 338.112 1.602 0 1 EDAF Nc1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1C(=O)O 587249821 KJOAZFLURRJZIR-UHFFFAOYSA-N 332.341 1.158 0 1 EDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587236724 YJMZAFIXPRVODY-SFYZADRCSA-N 347.318 1.706 0 1 EDAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](C(=O)O)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587453035 WQEQYYBILGOCBD-GOXNLZCHSA-N 346.335 1.767 0 1 EDAF COC(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2n1 586930933 VZBCQHCSZQVDPR-UHFFFAOYSA-N 346.368 1.200 0 1 EDAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(O)nc(N)nc2[nH]1 586964078 UKORIKWOMMVTOG-LURJTMIESA-N 333.377 1.688 0 1 EDAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c(O)nc(N)nc2[nH]1 586916860 PCWRQISVEOAQMO-BTDLBPIBSA-N 339.355 1.857 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)O)(C(=O)O)N1 587825826 FPNLJYRLTMBAHE-IYQDAUBNSA-N 346.152 1.877 0 1 EDAF COC[C@H]1CCCN(c2nc3nonc3nc2N2CCCCC2)C1 11945235 MAVQFPKIASBNIV-LBPRGKRZSA-N 332.408 1.866 0 1 EDAF CCOCCOCn1c2c(c(=O)[nH]c1=O)CNc1ccccc1S2 13741664 VMXNRJKFMMBYJG-UHFFFAOYSA-N 349.412 1.624 0 1 EDAF CNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(Br)cc32)N1 13901550 IHAXLRGRAWWPRQ-AWEZNQCLSA-N 338.205 1.911 0 1 EDAF CO[C@]12C[C@@]3(CC[C@@H]1O)CC(=O)c1c4c3c(c(O)cc4cc[n+]1C)O2 14685313 BUAKFYPDJWNJMI-BKTGTZMESA-O 342.371 1.474 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@H](C(=O)OC)[C@H]1c1ccc[nH]1 17220856 WJVLFMVJYIMZOE-ZQIUZPCESA-N 334.372 1.397 0 1 EDAF Cc1ccc2c(c1)[C@H]1CC(=O)N(Cc3cccnc3)C(=O)C1=C(N)O2 206391527 JHGJIZVOGYUBCG-CQSZACIVSA-N 335.363 1.995 0 3 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCO[C@H]1C2 58525245 DJOWCLQOXZPXAD-OCCSQVGLSA-N 325.796 1.134 0 1 EDAF COCCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 28100791 KBCDQKBTUFLHDC-UHFFFAOYSA-N 347.154 1.389 0 1 EDAF O=C1CSC(=O)N1CCCCN1CCN(c2ccccn2)CC1 27707199 MHUSLRYXIOMEHZ-UHFFFAOYSA-N 334.445 1.679 0 1 EDAF C[C@@]12CCC[C@@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@H](CC[C@@]13C)[C@@](O)(CO)C2=O 2356733385 ROHGZJRPRRSYLD-BNLOXTOTSA-N 348.439 1.981 0 1 EDAF CN1C=c2cc3c(cc2=C2C=Cc4cc5c(cc4[C@H]21)OCO5)OCO3 2356848348 PDUNYAAUQGGYTA-FQEVSTJZSA-N 333.343 1.746 0 1 EDAF O=C1NC(=O)[C@](CN2C[C@H]3CCCCN3C2=O)(c2ccc(F)cc2)N1 49050529 UKGIAXIYHPXKEB-DYVFJYSZSA-N 346.362 1.151 0 1 EDAF C[C@H](CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21 142645900 JGAKWXRJHZBKGQ-SSDOTTSWSA-N 325.332 1.352 0 1 EDAF CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95903520 RVMSLRXUHQCABA-KKUMJFAQSA-N 341.452 1.005 0 1 EDAF O=C1CNC[C@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95794929 QNQAIUGVNQWQIS-YQVWRLOYSA-N 326.371 1.751 0 1 EDAF COC(=O)C1=C(C)Oc2c(O)cccc2[C@@H]1[C@H](C(C)=O)C(=O)OC 299835081 LPJWPZBRXJCMTI-GXTWGEPZSA-N 334.324 1.693 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3nc(Cl)ccc3[nH]2)n(C)c1 586947525 QRMSXRPVQFBLOC-UHFFFAOYSA-N 325.781 1.525 0 1 EDAF NS(=O)(=O)c1ccc(Nc2nc(C3CC3)c3ncnc-3[nH]2)cc1 1772594310 UUYQLHMOGHKDDO-UHFFFAOYSA-N 330.373 1.573 0 1 EDAF O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCOCC1 13656803 BSVUUOAXCHCBPT-ZBFHGGJFSA-N 325.405 1.291 0 3 EDAF Cc1cccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 150338591 PYHXNQKHAPMCCM-XOUADPBQSA-N 339.395 1.924 0 1 EDAF CN(C)/C(=C\N1CCN(C=O)CC1)c1nc(-c2ccccc2)oc1O 169689391 PIPOPVIFVHDKQU-QINSGFPZSA-N 342.399 1.681 0 1 EDAF CC(C)N1CCN(C(=O)OC2CCN(c3ccc(=O)[nH]c3)CC2)CC1 206798037 ONRCNWHOGZJSOB-UHFFFAOYSA-N 348.447 1.506 0 1 EDAF CC(C)N1CC[C@@](C)(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)C1 1857597349 RKWQYIFTATZNPY-GOSISDBHSA-N 329.400 1.971 0 1 EDAF O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCO2 415892 MURINWVRNUDOHN-UHFFFAOYSA-N 341.302 1.847 0 3 EDAF COC(=O)CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1 103905809 LWMKWQHPKCYACJ-UHFFFAOYSA-N 334.332 1.465 0 3 EDAF CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 27627593 RQZVGJORIJUYDO-UHFFFAOYSA-N 334.351 1.224 0 1 EDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356574526 CNSRFUGWAUABGR-ZBRFXRBCSA-N 329.400 1.574 0 1 EDAF O=C(NC[C@@H]1Cc2ccsc2CO1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 71333214 DUVOBMRXSQKSQK-CDCRFNPESA-N 337.397 1.184 0 1 EDAF CC1(C)NC(N)=NC(=N)N1OCc1cc(Cl)cc2c1OCOC2 45303290 BCGCWKLRSBIISE-UHFFFAOYSA-N 339.783 1.529 0 1 EDAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccccc1C 96021225 RLKYVHINVZVVGD-AWEZNQCLSA-N 343.470 1.805 0 3 EDAF Ic1ccc([B@-]2(c3ccccc3)NCCO2)cc1 261119786 JJJUKKPIBFVZOE-OAHLLOKOSA-N 349.988 1.467 0 1 EDAF C=C1OCC2=CCN3CC[C@H](CC(=O)[C@H](C(C)C)[C@](C)(O)[C@]1(C)O)[C@@H]23 33834046 RXQLGDQKEYUJOR-OITRIXBGSA-N 349.471 1.894 0 1 EDAF biogenic O=C(O)[C@H]1C(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@@H]1C(=O)O 587971251 XJNHQXKUEGFMIK-IUCAKERBSA-N 326.211 1.383 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)CP(=O)(O)O)nc2c1 586923673 YNNXFSZDXSENIB-ZETCQYMHSA-N 333.668 1.180 0 1 EDAF O=C(Cc1nc2ccc(-n3cnnn3)cc2[nH]1)OCc1ccccc1 587782491 MJXVYUAIOROPCV-UHFFFAOYSA-N 334.339 1.825 0 1 EDAF Oc1nc(O)c2ccc(-c3cn(Cc4ccc(F)cc4)nn3)nc2n1 587369772 OQRAFMCJJFGCCA-UHFFFAOYSA-N 338.302 1.882 0 1 EDAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c[nH]c(=N)[nH]c-4n3)cc2N1 587123261 HHBMQLYMCBEWOS-XRGYYRRGSA-N 338.297 1.888 0 1 EDAF CNS(=O)(=O)c1ccc(OC)c(Nc2ncnc3[nH]ccc23)c1 1772593851 MQBIRDBWRHYSNI-UHFFFAOYSA-N 333.373 1.618 0 1 EDAF CCOC(=O)C1=C(c2ccccc2)N2C=CS(=O)(=O)N[C@@H]2S1 169687790 XLYYTZANINCLPU-AWEZNQCLSA-N 338.410 1.655 0 1 EDAF C[C@@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O 2356396293 GTWIMVZAWGXOJE-QBXLPROSSA-N 338.444 1.016 0 1 EDAF CS(=O)(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1 3955994 HZGOZTBRHPMXRF-INIZCTEOSA-N 337.445 1.966 0 1 EDAF O=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)ns1 101464012 OIWTXXFRSRJHST-LFYBBSHMSA-N 343.389 1.826 0 1 EDAF CCCNC(=O)c1cccnc1N1CCC[C@H](c2cc(=O)[nH]cn2)C1 103263281 PYMOJSQXIXAAQS-ZDUSSCGKSA-N 341.415 1.689 0 1 EDAF Cc1ccc(S(=O)(=O)NC(=O)n2cnc3ccccc3c2=O)cc1 103282036 YYVMOWDTPXDEOP-UHFFFAOYSA-N 343.364 1.652 0 1 EDAF c1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1 66099586 GAFJBHLQANNUBA-UHFFFAOYSA-N 336.399 1.080 0 1 EDAF NC(=O)c1ccc([C@H]2C[C@H]2C(=O)N2CCN(C3CCC3)CC2)cc1 113833903 VCQZCDSEWSFTPO-IAGOWNOFSA-N 327.428 1.586 0 1 EDAF COc1cc(=O)oc(C)c1C(=O)C[C@H](C)n1cnc2c(N)ncnc21 2356852247 QOMKTVZWKWETOX-QMMMGPOBSA-N 343.343 1.513 0 1 EDAF CC[C@@H](C(N)=O)N1C[C@@H](C[C@@H](C)I)CC1=O 34053800 UMWCSODNRCPYON-VGMNWLOBSA-N 338.189 1.312 0 1 EDAF O=C1c2nnc(-c3cnccn3)n2CCN1Cc1cccc(F)c1F 219145875 GLTZDOYZCXEPHB-UHFFFAOYSA-N 342.309 1.669 0 1 EDAF O=c1cc(N2CCOCC2)[nH]c(Cc2nc3cc(F)ccc3o2)n1 84654321 DPBSWFWWWKYRFD-UHFFFAOYSA-N 330.319 1.478 0 1 EDAF Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O 45368049 XCVMGVIPMZLFEU-UHFFFAOYSA-N 334.763 1.203 0 1 EDAF in-vivo COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(N)=O)cs2)c1 82085722 SBVBEVGOJKSKOL-UHFFFAOYSA-N 335.385 1.385 0 1 EDAF C=CS(=O)(=O)N1CCN(Cc2ccc(Br)nc2)CC1 618020228 NVBAXCNZWMVNKY-UHFFFAOYSA-N 346.250 1.435 0 1 EDAF COC(=O)c1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2n1 587093878 HVEOXVAONWLRGH-ZCFIWIBFSA-N 330.266 1.874 0 1 EDAF O=S(=O)(c1ncccc1-c1nc2c(O)ncnc2[nH]1)C(F)(F)F 587127173 NBTXTMLTNLRFFF-UHFFFAOYSA-N 345.262 1.414 0 1 EDAF COC(=O)c1c(-c2cnn(C)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587650767 CYRWPQZQWCBSJB-UHFFFAOYSA-N 333.369 1.759 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2c3cc4c(O)nc(O)nc4nc3[C@H]2C1 587558929 VGRACSUSDHTLGJ-UWVGGRQHSA-N 330.344 1.868 0 1 EDAF CCOC(=O)[C@@]1(c2cccnc2)NCCc2c1c(C(C)C)nn2C 962922942 SNZSDYNNCYVEQR-SFHVURJKSA-N 328.416 1.891 0 1 EDAF CC(=O)O[C@H](C)[C@]1(C)COC(=O)C[C@@]23CC(=O)O[C@]2(C)CC[C@@]13O 169646503 OPHFJACTFYATET-DIWUDIOASA-N 340.372 1.108 0 1 EDAF CN(C)CC(C)(C)CNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 3332272 CYWZMQMHIWAUMP-CXAGYDPISA-N 344.521 1.889 0 1 EDAF CC(C)NC(=O)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1 6877502 KFRXNVHJADMHJU-MRXNPFEDSA-N 343.427 1.548 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O 27760705 WMWDONRXDDEMCZ-CABCVRRESA-N 348.399 1.584 0 1 EDAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cnccc3nc2-1 26402076 ZZJZGIJGJAPAIE-LJQANCHMSA-N 349.346 1.475 0 1 EDAF CO[C@@H]1N[C@H](CCC=CCCCCC(=O)CCCCO)[C@H](O)[C@H]1O 2356493682 BCADRHSLOIIDGF-XDNAFOTISA-N 343.464 1.281 0 1 EDAF O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1 35906071 RCTQCTSEIYUDPX-UHFFFAOYSA-N 325.411 1.222 0 1 EDAF CCN(CC)CCCNC(=S)NCc1nc(Cl)cnc1N 71281508 AULQDENWSDVWLA-UHFFFAOYSA-N 330.889 1.408 0 1 EDAF O=c1sn(-c2cccc3c2OCO3)c(=O)n1Cc1ccccc1 1911583669 FFSPYJHPPKFSMS-UHFFFAOYSA-N 328.349 1.838 0 1 EDAF CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CC(C)C)nc3n2)C1 82231792 HCDTZLNZMJQJPR-LBPRGKRZSA-N 329.404 1.231 0 1 EDAF CCCCNC[C@@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O 96908430 BMUUGSYYMGPRQP-QWHCGFSZSA-N 337.416 1.926 0 1 EDAF O=C(CC1CC1)N1CCO[C@H]2[C@H](OCCCn3cccn3)CC[C@H]21 299841843 ADLRKAWFIZJFLB-JFIYKMOQSA-N 333.432 1.848 0 1 EDAF C[C@@H](O)C[C@@H]1C[C@@H]2N[C@@H](C[C@]23C(=O)N(C)c2ccccc23)[C@@H]1CO 299830648 XPPHWJNQDGTLDY-VCANXDABSA-N 330.428 1.031 0 1 EDAF CCCc1c(O)ccc2c1O[C@@]1(CCN[C@H](C(=O)OC)C1)CC2=O 587478251 AOYBUOKIIXCGJE-SCLBCKFNSA-N 333.384 1.974 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccc(Br)c(F)c2[nH]1 587259893 OOOSUCUHCSYKGD-ZETCQYMHSA-N 344.188 1.913 0 1 EDAF Nc1ccc2c3c1[C@@]1(C=C(CN4CCCC4)OCC1=O)N(CC3)C2 962959801 QEPMNCXVCGLPQN-IBGZPJMESA-N 325.412 1.415 0 1 EDAF CN1CCc2cnn(C)c2[C@]1(C)c1cn(CC(=O)OC(C)(C)C)nn1 963956546 YBZORIQZUXERLZ-KRWDZBQOSA-N 346.435 1.105 0 1 EDAF O=C(O)C[C@H](NC(=O)CCc1ccccc1C(F)(F)F)C(=O)O 1772634372 UTDGQOCZFPHQFS-JTQLQIEISA-N 333.262 1.682 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c([S@](C)=O)c2)C(=O)O1 11524865 YAVVBRBWPASQTE-DAOPMYJZSA-N 338.385 1.088 0 1 EDAF CCN(CC)C(=O)NCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 16956089 YXCOFASWXDLTCE-UHFFFAOYSA-N 345.451 1.424 0 1 EDAF COc1cccc(N=c2nc(N3CCOCC3)c3nc[nH]c3[nH]2)c1 1857758750 AYROCFVASKXPLN-UHFFFAOYSA-N 326.360 1.364 0 1 EDAF CN(C)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc1 1540216 LTKRZCMBXQFJLK-LLVKDONJSA-N 340.323 1.189 0 1 EDAF Cn1c(C(=O)O)c(CC(=O)N2CCC(C(N)=O)CC2)c2ccccc21 2456254 XNNGFPJWNSPVCY-UHFFFAOYSA-N 343.383 1.143 0 1 EDAF O=C1N[C@@H]2CCN(C(=O)C3CCC3)[C@@H]2C(=O)N1c1ccc(F)cc1 4278006 FCVTWIHQGHYNBQ-KGLIPLIRSA-N 331.347 1.652 0 1 EDAF biogenic CCOC(=O)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3[C@@H]2N1N=O 102830526 JWMWIJRNSVXAAK-XGUBFFRZSA-N 343.339 1.334 0 1 EDAF CCOC(=O)C1CCN(Cc2nnnn2CCc2ccccc2)CC1 57675023 UEMBAMWJVSDYSU-UHFFFAOYSA-N 343.431 1.691 0 3 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccccc3Cl)nc2n1 21178396 TXOHVBMPHRFHTP-UHFFFAOYSA-N 347.762 1.811 0 1 EDAF O=c1[nH]c2ccccc2n(NC(=S)NCc2ccccc2)c1=O 26641430 PAAINMYZNUNAIB-UHFFFAOYSA-N 326.381 1.308 0 1 EDAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1OC 136845455 VPXSHTBKDURLGN-DLBZAZTESA-N 332.308 1.792 0 1 EDAF CC(C)(C)C(=O)N1Cc2c(NC(=O)C3CCNCC3)n[nH]c2C1(C)C 45338997 ZCQQEWOROAMZJH-UHFFFAOYSA-N 347.463 1.971 0 1 EDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C 95862178 HCLZIYRXDXOJEK-CKEIUWERSA-N 349.475 1.534 0 1 EDAF O=C(O)[C@@]12CCCN(C[C@H]3CCOC3)C[C@@H]1CN(c1ncccn1)C2 299843599 UUNFZGPVNYMSEW-IIDMSEBBSA-N 346.431 1.116 0 1 EDAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3CO[C@H](CN(C)C)[C@@H]3C2)c1 299843652 VXEMNKWVMXLNCX-DJIMGWMZSA-N 338.473 1.582 0 1 EDAF O=C(NC[C@@]12COC[C@@H]1CN(CC1CCOCC1)C2)c1ccccc1 299841852 AIYKNNIDLDGZAV-AZUAARDMSA-N 344.455 1.791 0 1 EDAF Cc1cc(Br)cc2nc(CNCCNCC(=O)O)[nH]c12 587229210 RTMSFRYZQXJQCK-UHFFFAOYSA-N 341.209 1.398 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3nc(Cl)c[nH]c-3n2)o1 586930888 JRURDKZILVBJFV-UHFFFAOYSA-N 327.753 1.468 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587258864 FCHMJDIEWZWRSQ-QMMMGPOBSA-N 331.298 1.910 0 1 EDAF C[C@@H]1Oc2ccc(Br)cc2[C@]2(COC(=N)N2)C12COC2 1772602018 UGDRTDNGDMXMII-RMLUDKJBSA-N 339.189 1.996 0 1 EDAF COc1cc(OC)c2c(=O)cc(C)oc2c1[C@@H](O)[C@H](O)C(C)(C)O 13327942 GTZHXOCRVWBOOO-ZBFHGGJFSA-N 338.356 1.284 0 1 EDAF biogenic N[C@@H](CCC1=CN2CCCC[C@@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 169437410 FCKFWNBMOKKZJC-XDQVBPFNSA-N 335.404 1.235 0 1 EDAF COc1ccc(CN2CN(CC(=O)O)CSC2=S)cc1OC 1857652706 DEPIOVZXINNUPI-UHFFFAOYSA-N 342.442 1.839 0 1 EDAF COCC(=O)[C@@H](C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC 8689895 RCBAHEUGKIESCC-ZFWWWQNUSA-N 337.372 1.349 0 1 EDAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccnc1 101725554 YWDLIGCZTLDFJZ-IEMQHYRPSA-N 342.355 1.133 0 1 EDAF Cc1ccc(C(=O)N2CC(=O)N(Cc3ccco3)C[C@H](O)C2)cc1 105845942 XKAFOTPRYRDEGF-HNNXBMFYSA-N 328.368 1.434 0 1 EDAF Cc1noc(-c2ccnc(N3CCN(C4CCOCC4)CC3)c2)n1 65529232 JQOUTAJKRVQYRH-UHFFFAOYSA-N 329.404 1.741 0 1 EDAF CS(=O)(=O)N1C(=O)C[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 27518097 PAODFCRVKDRXIT-IHRRRGAJSA-N 337.397 1.317 0 1 EDAF CN1CCN(CCNC(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 20575515 TUDFEQATLUXOMN-UHFFFAOYSA-N 337.427 1.693 0 1 EDAF CCOP(=O)(CC/C=C/Cn1cc(F)c(=O)[nH]c1=O)OCC 66156612 RMLQGHBXCKUUOT-AATRIKPKSA-N 334.284 1.888 0 1 EDAF C[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 28134875 AGIKVMCVWXSLID-ONGXEEELSA-N 340.307 1.122 0 1 EDAF CC(=O)N1CCN(C(=O)c2c(-c3cccnc3)noc2[C@@H](C)O)CC1 2356759632 HZSTZHYDKHEHIG-LLVKDONJSA-N 344.371 1.094 0 1 EDAF CCCCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1ccco1 82142048 PYBVKWGYYAPIPM-UHFFFAOYSA-N 345.403 1.815 0 1 EDAF CCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95676534 ZOKIFIDHVZYURK-PMPSAXMXSA-N 338.448 1.284 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)Cc1ccco1 618014404 XTEKHLGKAKJJKD-QEORTHHSSA-N 342.399 1.446 0 1 EDAF CO[C@H]1CN(C(=O)COC(C)=O)CCC(=O)N(C)c2ccccc21 299869828 VKCNALHOZRNVGK-HNNXBMFYSA-N 334.372 1.132 0 1 EDAF C[C@@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)s1 587022438 QSOOQHDBURCJGJ-ZCFIWIBFSA-N 325.371 1.986 0 1 EDAF O=C1C=CC(=O)N1c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587559519 ZCXTUEBEHAFUNX-UHFFFAOYSA-N 334.291 1.532 0 1 EDAF NC[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13589973 LHOBGVLPYWZLNJ-SNVBAGLBSA-N 345.374 1.959 0 1 EDAF CCNC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1O)CC2 169310170 VEIKVWIEWOOYEV-UHFFFAOYSA-N 331.328 1.034 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@@H]1[C@H](CCN(C)[C@H]1O)O3 2356379678 FLCAOVPOFIIXIN-NCHVAJSOSA-N 331.324 1.021 0 1 EDAF CCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c(=S)[nH]c1=O 100473938 BIWCSCOJAVGBPH-UHFFFAOYSA-N 335.341 1.567 0 3 EDAF COc1ncc(-c2cc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1 117698125 MCNONSMQRZNVDL-UHFFFAOYSA-N 326.360 1.729 0 1 EDAF COCCCNC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccccc1 20060392 PRPGQVIVTGQMPB-ZIAGYGMSSA-N 347.444 1.498 0 1 EDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2cccc(OC(C)=O)c2C)C1 61907098 QYJRCXCRPSDDFN-SFHVURJKSA-N 332.400 1.909 0 3 EDAF Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 72109800 OYBAPFDWCAGYQW-UHFFFAOYSA-N 331.420 1.911 0 1 EDAF COc1ccc(C2=C(O)/C(=C(/C)C(=O)N3CCOCC3)OC2=O)cc1 40405163 HLFOKLHHPRQMSK-LFIBNONCSA-N 345.351 1.654 0 1 EDAF C[C@H]1CCCC[C@@H]1N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576592 KNZXMWRZRFSPAI-RYUDHWBXSA-N 331.420 1.223 0 1 EDAF CSCC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]2C1 25430435 MRSCHYYERFUBQC-JSGCOSHPSA-N 347.440 1.586 0 1 EDAF biogenic COc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1F 587203460 JRMVUAHDLAYALW-LBPRGKRZSA-N 336.367 1.789 0 1 EDAF N=c1[nH]cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=N)[nH]1 584905263 YYBKNWXCJMWHIP-UHFFFAOYSA-N 339.230 1.935 0 1 EDAF in-vitro O=C(c1cc2ncc(Cl)cn2n1)N1CCc2[nH]c(=O)sc2CC1 150165661 PHTXEXDUGBXUIJ-UHFFFAOYSA-N 349.803 1.374 0 1 EDAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCC(=O)N1C1CCCC1 219684 LTAWIGGFBJHMMA-AWEZNQCLSA-N 330.384 1.965 0 3 EDAF CC(C)C=C1NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356381641 UKYRPVOCKVERNT-AWEZNQCLSA-N 340.383 1.330 0 1 EDAF CCN1CC(=O)Nc2ncc(-c3ccc(-c4nnc[nH]4)nc3C)nc21 113195745 RGGGKLOHVQCLKI-UHFFFAOYSA-N 336.359 1.411 0 1 EDAF COc1ccccc1C(=O)NC[C@@H]1COCc2nc3cccnc3n21 2356299308 FKWRWIDHIWSYMV-GFCCVEGCSA-N 338.367 1.941 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)C3CCCC3)C[C@H]12 25207897 KMKGJNJFMRVKGW-OAHLLOKOSA-N 327.384 1.482 0 1 EDAF biogenic CN1C(=O)[C@@H]2[C@@H](ON(C)[C@H]2c2cccc(Br)c2)C1=O 28647547 VYNILNDXHRXESN-GARJFASQSA-N 325.162 1.351 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3cccc(Cl)c3)nc2n1 21178460 GFLOKKCORVQPBN-UHFFFAOYSA-N 347.762 1.811 0 1 EDAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccccc3)cc12 114873437 JSBJNPBPURQABI-UHFFFAOYSA-N 339.303 1.980 0 1 EDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]4(CCN3[C@H]1O)[C@@H](O)C2 2356469191 DDRPBINPMJTOIF-MVUIDJISSA-N 328.456 1.946 0 1 EDAF CC1(C)Oc2ccc(-c3nnn[nH]3)cc2[C@H](N2CCCC2=O)[C@@H]1O 27555602 IZUYPKQHUKWZNZ-KBPBESRZSA-N 329.360 1.062 0 1 EDAF COCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)CC1 61908853 RXEWQCKWUZAUGP-HNNXBMFYSA-N 336.407 1.760 0 3 EDAF CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)c(N)c1 26495804 ZGJMJMBOLJZSQW-UHFFFAOYSA-N 327.436 1.204 0 1 EDAF COc1cc([C@@H]2Oc3cc(C(=O)O)ccc3O[C@H]2CO)ccc1O 210468874 HMMMZZGULXPBRP-HOTGVXAUSA-N 332.308 1.972 0 1 EDAF CCc1nccn1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1911580040 ZKSHKTGDBZUNOE-UHFFFAOYSA-N 344.400 1.608 0 1 EDAF CC(=O)OCCOCn1nc(C(N)=O)nc1Sc1ccccc1 49112260 VSPNWWHTIXYIRW-UHFFFAOYSA-N 336.373 1.065 0 1 EDAF CC[C@H]1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 238764893 RRIMIQDGHHBXCP-NIQLSDGISA-N 337.416 1.273 0 1 EDAF Nc1nccc2nc(-c3nccnc3I)[nH]c12 587186725 QJEMUFCSGFVCOZ-UHFFFAOYSA-N 338.112 1.602 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(C(=O)O)c2[nH]1 586945513 HOAGWTVXCYTAMO-UHFFFAOYSA-N 349.368 1.879 0 1 EDAF Nc1nc(O)c2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2n1 587007035 KRWPSRMQQLPPCZ-UHFFFAOYSA-N 346.148 1.947 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(CN3CCCC3)OCC1=O)O2 587395148 KNIVVLYXQQYZPT-LJQANCHMSA-N 342.395 1.860 0 1 EDAF COC(=O)[C@@H](OC)[C@@]1(C)NCCc2cnc3c(OC)cccc3c21 963056144 LCZXLBQRFNAWDF-AEFFLSMTSA-N 330.384 1.792 0 1 EDAF O=C(Cc1cccs1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O 223119258 JDNLGWDKYCMQDQ-LBPRGKRZSA-N 331.158 1.128 0 1 EDAF Brc1ccc2nc(N3CCOCC3)c3nnnn3c2c1 1857774911 VPWUQJMERJUJCW-UHFFFAOYSA-N 335.165 1.272 0 1 EDAF CC(=O)N1N=C(C2C(=O)N(C)C(=O)N(C)C2=O)C[C@@H]1c1ccccc1 169689150 KSZCPPLWBAWCBS-CYBMUJFWSA-N 342.355 1.003 0 1 EDAF C[C@@H]1OC(=O)C[C@@H](C)OC(=O)C=CC[C@@H](C)OC(=O)C=C[C@H]1O 2356387919 LHDGUPDIEZSEGS-FVCCEPFGSA-N 326.345 1.049 0 1 EDAF CN(C)C(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2 102970688 DISHWCAUJVQPJD-OSYLJGHBSA-N 344.459 1.683 0 1 EDAF COc1cccc(SC2=C(C)C(=O)NC(=O)[C@@H]2COCCO)c1 102816287 WCEILCDOSWQPTH-CYBMUJFWSA-N 337.397 1.343 0 1 EDAF C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O 26253592 LZFZMUMEGBBDTC-YUELXQCFSA-N 348.399 1.126 0 1 EDAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCOC(C)C 20574935 JSERDCWMGCAHFW-UHFFFAOYSA-N 346.449 1.902 0 1 EDAF CC=C(CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@@H]12 2356482380 MMQLVYYYZSPCSB-NVXWUHKLSA-N 335.400 1.361 0 1 EDAF CC1(C)S[C@@H]2[C@H](n3cc(-c4cccnc4)nn3)C(=O)N2[C@H]1C(=O)O 28869304 XASIZKDLYRKOLK-NTZNESFSSA-N 345.384 1.028 0 1 EDAF COc1c(O)cc(O)c(C(=O)[C@@H](CO)[C@H](O)c2ccccc2)c1O 2356686912 XLOOFDFXCPOMLM-IINYFYTJSA-N 334.324 1.337 0 1 EDAF CCOC(=O)Cc1c(C)nc2nc(NCc3ccccc3)nn2c1O 21178521 BGVAVRMXGDBOPJ-UHFFFAOYSA-N 341.371 1.856 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@@H]4OC(=O)[C@@]5(CO)C[C@H]1O[C@@]25C[C@]43O 2356875018 ZYHQYKWIRIJDJT-NUDGKZEKSA-N 334.412 1.709 0 1 EDAF CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1 66103870 QUJSGIKJRRYNMO-UHFFFAOYSA-N 348.407 1.350 0 1 EDAF C[C@@H](C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)[C@H](O)[C@@H](C)C(=O)O 83923167 UHZAKFDEIOBYGZ-MDVSLZIOSA-N 337.416 1.946 0 1 EDAF in-vitro CS(=O)(=O)N[C@@H]1CCN(Cc2cccnc2)[C@H]1Cc1ccccc1 96070013 BFCSVDJWQZAHTL-MSOLQXFVSA-N 345.468 1.816 0 1 EDAF C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@H](O)[C@@H](O)[C@@H](CCC)OC1=O 238733734 TXPRZPDVUZCNLB-NPUMKPNZSA-N 338.400 1.814 0 1 EDAF CCCCC[C@@H](O)[C@H](CCO)NCCCC[C@H](NC(C)=O)C(=O)O 535384617 BKUOTYXIHKVDJX-HRCADAONSA-N 346.468 1.028 0 1 EDAF in-vitro Cn1nc(C(F)(F)F)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587116877 DSJSLWBCVJVQHH-UHFFFAOYSA-N 334.265 1.958 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2NNC(=S)N2)N1 587842485 FPNOUKQPZALPPC-ZFFXRTFHSA-N 345.241 1.472 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@]1(CC(N)=O)C(=O)O)O2 587391567 VGRINZRKYQABDR-MSOLQXFVSA-N 346.383 1.802 0 1 EDAF NS(=O)(=O)c1cccc2nc(CSc3cccc[n+]3[O-])[nH]c12 586968652 GZHZOZNOQCVNAU-UHFFFAOYSA-N 336.398 1.136 0 1 EDAF CCn1c(=O)c2c(nc(COc3ccc(C)cc3)n2C)n(CC)c1=O 1772625949 JOSMDWFXTQOVQY-UHFFFAOYSA-N 342.399 1.824 0 1 EDAF CC(=O)N(C)C1CCC([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1 14963979 BZFQBRSDORUYAB-IZMWZWCESA-N 327.444 1.557 0 1 EDAF in-vitro CC(=O)OCCn1c(Cc2ccc(Cl)cc2)nn(C(C)=O)c1=O 1650276 YWNSLLUTTNYAPV-UHFFFAOYSA-N 337.763 1.512 0 1 EDAF C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356345672 XLKCBPRCWUMKHY-SOBZTRSMSA-N 334.409 1.034 0 1 EDAF COC(=O)Cc1cnc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)O)s1 7991417 NJTABUOLHYYUDX-IWXIMVSXSA-N 338.385 1.544 0 1 EDAF CNC(=O)c1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC 116343292 VYJJKVHKWJBNBN-UHFFFAOYSA-N 331.376 1.925 0 1 EDAF COc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@H](C)C3)C2=O)c1 64600153 LFALXEADFGFZMM-SNVBAGLBSA-N 335.791 1.313 0 1 EDAF CC1(C)[C@H]2C[C@]3(O)CC(=O)[C@@](O)(C4=COc5ccccc5[C@@H]41)[C@@H]2[C@H]3O 2356675449 WEQHNIVLPMYPPS-ANPALROWSA-N 342.391 1.518 0 1 EDAF N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1 2356837607 LLFCOUBUNFFWJV-WISYIIOYSA-N 332.278 1.747 0 1 EDAF Nc1ncnc2c1ncn2CCO[C@H](c1ccccc1)P(=O)(O)O 31851651 KTKDSZSKGZXINJ-AWEZNQCLSA-N 349.287 1.302 0 1 EDAF CCOC(=O)[C@@H]1CN(C)[C@H](C)[C@](O)(c2ccccc2)[C@@H]1C(=O)OCC 212575863 NBJVEMYEMULLJP-RGPZOAQRSA-N 349.427 1.567 0 1 EDAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 84687727 GTVOARJIJRAGBI-ABYLEIOUSA-N 344.346 1.269 0 1 EDAF Cc1nc2ccccn2c1CN1C[C@@H](CN2CCOCC2)[C@@H](CO)C1 91412413 ORBMAVLTVOUGEO-IAGOWNOFSA-N 344.459 1.015 0 1 EDAF N=c1[nH]c2nc(CCn3ccc(C(F)(F)F)n3)nc-2c(Cl)[nH]1 587118878 RXYWTRUTBQPQCO-UHFFFAOYSA-N 331.689 1.828 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3nc(Cl)c[nH]c-3n2)cc1 586920253 GLXIAXUTEYLGGX-UHFFFAOYSA-N 338.776 1.940 0 1 EDAF CS(=O)(=O)Cc1nc(NC(=O)NOc2ccccc2)cs1 12354805 QZDOCMSNYXOVAQ-UHFFFAOYSA-N 327.387 1.803 0 1 EDAF COCCn1cc(-c2cnc(N)c(C(=O)Nc3ccnnc3)c2)cn1 150083311 TXFDIBNKJINUPM-UHFFFAOYSA-N 339.359 1.216 0 1 EDAF COC(=O)C/C=C\[C@H](C)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 3965066 VAVJWDOWMXYQFM-CWHGNCJQSA-N 341.429 1.390 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C=O)C3)C(=O)O1 3980072 TYALDYNTIKMZEU-INIZCTEOSA-N 331.372 1.053 0 1 EDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@H](O)CC(=O)O)CC[C@H]1O 2356316968 GITKLRWRJMRRKJ-JZAWBGDQSA-N 345.480 1.805 0 1 EDAF O=c1[nH]/c(=C\c2c[nH]c3ccccc23)c(=O)[nH]/c1=C\c1cccs1 28091358 HSKZDOVXPGGDFD-SRKDFGFSSA-N 335.388 1.264 0 1 EDAF CC1=c2cc3c(cc2=CN2CCc4cc5c(cc4[C@H]12)OCO5)OCO3 2356852588 QRFSHNGNOYOQIJ-FQEVSTJZSA-N 335.359 1.666 0 1 EDAF Cc1cc2nc(CCc3nc(N4CCCC4)nn3C)nn2c(C)n1 210663429 QVNJKKPHMCJNSN-UHFFFAOYSA-N 326.408 1.255 0 1 EDAF Cc1nc(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)no1 198921795 JCULLUDCSGOFBT-GORDUTHDSA-N 339.355 1.297 0 1 EDAF Cn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1 144233130 ISNHVHLUWBRXFP-UHFFFAOYSA-N 331.343 1.318 0 1 EDAF COc1cc([C@@H]2OC[C@@H](O)[C@H](c3ccc(O)cc3)[C@H]2O)ccc1O 238786092 LALGFIIHHZCJCD-SPUZQDLCSA-N 332.352 1.683 0 1 EDAF CC(C)(C)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 25423420 CSBUSEILJDZVLW-CHWSQXEVSA-N 333.363 1.898 0 1 EDAF biogenic Cc1cnc(N2CCN3C[C@H](OCc4ccccn4)C[C@H]3C2)nc1 96183476 CJWMCAPMVGVRSQ-DLBZAZTESA-N 325.416 1.660 0 1 EDAF Cc1csc(CN2C[C@H]3COC[C@@]3(COCC(=O)N(C)C)C2)n1 299843090 MDYDJEBKZIOBLB-XJKSGUPXSA-N 339.461 1.005 0 1 EDAF Oc1ncnc2[nH]c(CSc3nc(-c4cccnc4)no3)nc12 586967468 YRAQLYQJPCPPNS-UHFFFAOYSA-N 327.329 1.796 0 1 EDAF Nc1cccc(C(=O)O)c1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587250442 OXFFLBFXJKHDNH-UHFFFAOYSA-N 332.341 1.158 0 1 EDAF Nc1nc(O)c2nc([C@H](O)c3ccc(Br)cc3)[nH]c2n1 586997164 ODUMXOMFWZOWSL-MRVPVSSYSA-N 336.149 1.485 0 1 EDAF Cc1nnc(NC(=O)N[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 169342530 OCMMFDANPMLYGR-JWKFFPHGSA-N 347.400 1.121 0 1 EDAF Cc1ccc2nc(CO[C@@H]3CN(C(=O)CCC(=O)O)C[C@@H]3F)[nH]c2c1 2356345170 KUYUXOANXRDTSK-SMDDNHRTSA-N 349.362 1.802 0 1 EDAF CN(CCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O)CC(=O)O 26025803 OENBXXRFTBBJKB-ZWIPKHHJSA-N 326.393 1.304 0 1 EDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CC(=O)CCC(=O)O)[C@H](O)C[C@H]1O 2356665374 DNKGWNLXBRCUCF-ZZTPXLKCSA-N 342.432 1.666 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@H](CO)C(=O)O)O[C@H](C(C)(C)O)C3 2356862297 UYXRGRFZYQHHNA-CABCVRRESA-N 333.384 1.383 0 1 EDAF COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 35323128 ZPZCRHNAIUYXKE-ZUISRVRFSA-N 338.363 1.393 0 1 EDAF COCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@H](C)N2 82206972 CURDQVJQHGXDFN-LBPRGKRZSA-N 336.436 1.463 0 1 EDAF O=c1[nH]nc2cc(CNCCCO)c3ccc(-c4ccc[nH]4)cc3n12 84602567 DIEXNOPHCFFJTH-UHFFFAOYSA-N 337.383 1.643 0 1 EDAF CS(=O)(=O)N(CC1CCC1)C[C@@H]1N[C@H](CO)[C@@H]1c1ccccc1 95894905 WCBKKDDRMKYTRC-GVDBMIGSSA-N 338.473 1.165 0 1 EDAF CNC(=O)c1ccc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2c1 299830068 MBWYWVDKQCZNST-UHFFFAOYSA-N 330.369 1.237 0 1 EDAF CCOCCOCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587777870 DKOJZKYIOIOHMP-UHFFFAOYSA-N 327.406 1.366 0 1 EDAF O=C(O)C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 13739763 RDSPPHOSNHTINE-MRVPVSSYSA-N 339.145 1.414 0 1 EDAF COC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)Cl 13146777 ITWKMUABELCSFB-PTRXPTGYSA-N 334.706 1.350 0 1 EDAF O[C@@H](Cn1ncc2c(N3CCOCC3)ncnc21)c1ccccc1 13682902 RNYJMLWRQHOOTQ-HNNXBMFYSA-N 325.372 1.397 0 1 EDAF Cc1cc(C)n2nc(S[C@@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)nc2n1 169356448 FTGOITNVILOWNZ-AVGNSLFASA-N 349.460 1.858 0 1 EDAF NC(=S)c1cccc(-c2cn(C[C@@H](O)CO)c3cc(N)ccc23)c1 1857580330 HOTRMPUTWZFHHC-CQSZACIVSA-N 341.436 1.878 0 1 EDAF COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)n[nH]2)cc1 1857606273 IHVYISFJPUVGPN-DYVFJYSZSA-N 337.383 1.713 0 1 EDAF CSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@@H](C)COC1=O 254043190 JCMPDFWMPUSKDF-AGIUHOORSA-N 343.445 1.543 0 1 EDAF CN1CCN(C(=O)Cn2ncc3c4ccccc4nc-3c2O)CC1 101969445 CSEOJBOVDSFTDA-UHFFFAOYSA-N 325.372 1.016 0 1 EDAF Cc1c(N2CC[C@@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 27553585 RQNNAYFGUHYVKD-LLVKDONJSA-N 327.384 1.880 0 1 EDAF COc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 26252234 MFPRMDCTJHHTCT-QYJAPNMZSA-N 331.372 1.948 0 1 EDAF CC1(C)OC(C)(C)c2nc(-c3cccc(S(N)(=O)=O)c3)nnc21 27553807 WQPCDSFTHWSWKE-UHFFFAOYSA-N 334.401 1.686 0 1 EDAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(OC)c3N[C@@H](O)[C@@H]2C1 2356684319 NCJJBRVFWAFIMO-GUYCJALGSA-N 343.383 1.148 0 1 EDAF CC1(C)[C@H]2CC[C@]34OC(=O)[C@@](C)(CC[C@@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@@H]4O 2356740756 IBFNGDCMVFFJMH-UTSDXQIGSA-N 338.444 1.627 0 1 EDAF CN1CCN(C2=C(Cl)C(=O)N(c3ccncc3Cl)C2=O)CC1 64526356 WHAYVABKTWFIAA-UHFFFAOYSA-N 341.198 1.306 0 1 EDAF Cc1cccc(Nc2nc(NC[C@H]3CCCN3)ncc2C(N)=O)c1 72122919 BWYGQPPOOUSMRI-CYBMUJFWSA-N 326.404 1.791 0 1 EDAF O=S1(=O)N(C[C@H]2CNCCO2)c2ccccc2N1c1ccccc1 72114464 HTXNJLFLQDPRHG-OAHLLOKOSA-N 345.424 1.878 0 1 EDAF O=C(O)C[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O 14643219 FCSOHSUDNFXNPU-SSKCKEOISA-N 332.308 1.856 0 1 EDAF biogenic CCCCCCn1cc(CN2C[C@@H](N(C)CC)CS2(=O)=O)nn1 96020985 JODVIMZDNAFUJI-OAHLLOKOSA-N 343.497 1.324 0 3 EDAF CC[C@]1(C)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O 96909315 INQDAGQFEFZAFG-INIZCTEOSA-N 348.380 1.281 0 1 EDAF O=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccccc1 25410263 RHLSZAXIMRGIRL-HUUCEWRRSA-N 327.384 1.903 0 1 EDAF biogenic CC1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)[C@]2(O)C(C)C 263590537 RXQKXQULWYISPB-NKGVLGIYSA-N 339.391 1.954 0 3 EDAF N[C@]1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CCOC1 587248439 PSUABGQYAMBTNT-MRXNPFEDSA-N 326.360 1.197 0 1 EDAF O=S(=O)(NCCc1nc2cnccc2[nH]1)c1ccc(Cl)nc1 586942504 NAOKQYZRQQTMQZ-UHFFFAOYSA-N 337.792 1.527 0 1 EDAF CCS(=O)(=O)NCCCc1nc2ccc(C(=O)N(C)C)cc2[nH]1 586943201 YDNRRLLPNAJJCH-UHFFFAOYSA-N 338.433 1.137 0 1 EDAF CN1CCc2cn(C)nc2[C@@]1(C)c1cn(CC(=O)OC(C)(C)C)nn1 963955652 QZGVMZQKYXNCDX-QGZVFWFLSA-N 346.435 1.105 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc2nccnc2c1 150338577 GPGPYGOXHDTQPZ-KWAZRSOSSA-N 348.362 1.375 0 1 EDAF CON(C)C(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169372482 UMEHQMDLQMRWSG-VGWMRTNUSA-N 332.400 1.715 0 1 EDAF COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC 27627582 VEVXEIZWSIBHLL-UHFFFAOYSA-N 336.417 1.980 0 1 EDAF Nc1nc2c(nc(Br)n2[C@@H]2CCc3ccccc32)c(=O)[nH]1 26017487 FIXJBTIAWXSAGD-SECBINFHSA-N 346.188 2.000 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[C@@H]2C1 28655160 HJKICPDOSDEUDV-YUNHWMIISA-N 346.386 1.782 0 1 EDAF CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1 61931005 NOZUROCJWIDRQS-KRWDZBQOSA-N 327.388 1.997 0 3 EDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O 2356665372 DNKGWNLXBRCUCF-RDDKANTKSA-N 342.432 1.666 0 1 EDAF C[C@H](C=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)[C@H](C)O)C[C@H](C)[C@H](C)O 2356666581 CSOXWJGKEHOXPA-NKCFJKGFSA-N 326.433 1.060 0 1 EDAF O=C(O)CCC(=O)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356693189 APOBUZDJELZEDE-GFCCVEGCSA-N 336.319 1.748 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@@](C)([C@@H]1CC[C@](C)(O)[C@H](O)C1)O2 34503417 UZFNIGMSWUTAOE-LVGLEIPYSA-N 336.384 1.999 0 1 EDAF CCc1ccc(N2C[C@H](C(=O)NC(C)(C)c3nnn[nH]3)CC2=O)cc1 72298084 MKOZCXMYLVAEBD-GFCCVEGCSA-N 342.403 1.167 0 1 EDAF CSCCc1nc2nc(N3CCC[C@@H](CO)C3)ccc2[nH]c1=O 82231591 GWFYUFFWIOAKJS-LLVKDONJSA-N 334.445 1.432 0 1 EDAF O=C(Nc1ccccc1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O 40407086 ZSIVWWYIMSIRRJ-BDXSIMOUSA-N 348.443 1.427 0 1 EDAF Nn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccccc2)cc1 42922904 ZSPMORYCXWMNRZ-UHFFFAOYSA-N 332.410 1.780 0 1 EDAF CCOC(=O)c1cnn(C[C@H](C)O)c1NC(=O)NCc1ccccc1 40891553 YNFDLYDIZXVDFB-LBPRGKRZSA-N 346.387 1.762 0 1 EDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)C(C)=O)O2 95661241 CUWKJLDQCMFRQN-APPDUMDISA-N 347.415 1.592 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cccs1 618013892 BVJKRTBQQITXSB-NORZTCDRSA-N 344.440 1.572 0 1 EDAF COc1cc(N2C[C@H]3COC[C@@]3(COc3cccnc3)C2)ncn1 299843097 MGBQSRYXGMJQGT-SUMWQHHRSA-N 328.372 1.412 0 1 EDAF Cc1ccccc1N1CCN(C(=O)CN2C(=O)C[C@@H](C)C2=O)CC1 653739175 RDIXGSLMKZRJRU-CQSZACIVSA-N 329.400 1.039 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)n(C)c1 586947005 HZJSMDZOLFZDBC-CYBMUJFWSA-N 348.388 1.200 0 1 EDAF CC(=O)[C@H]1C(=O)N(C)c2ccccc2[C@]12NCCc1c(C)ccnc12 963075491 SGDGUYMPEPBBMD-PXNSSMCTSA-N 335.407 1.961 0 1 EDAF c1cc2c(ncn3nnc([C@H]4CC[C@@H](NN5CCOCC5)CC4)c23)[nH]1 1772583147 MXKJOSLFKDBZOI-BETUJISGSA-N 341.419 1.469 0 1 EDAF COc1cc(C[C@@H]2CCc3nc(N)nc(N)c32)cc(OC)c1OC 5888764 MDYMIXQVIUQEDH-JTQLQIEISA-N 330.388 1.939 0 1 EDAF CCCOC(=O)[C@@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)OCCC 12478757 HOROARFPHFSYJN-GMTAPVOTSA-N 344.433 1.507 0 3 EDAF COc1cc(-c2nc(SCC(=O)O)n[nH]2)ccc1OC(=O)C1CC1 205447162 GZRXQGMKFHTISK-UHFFFAOYSA-N 349.368 1.972 0 1 EDAF O[C@H]1C[C@@](CNCc2ccc(F)cc2)(COc2cccnc2)C[C@H]1O 1857598724 UOAPMVUARVXONE-BWTSREIZSA-N 346.402 1.891 0 1 EDAF COC(=O)[C@@H]1CCC[C@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O 2356334741 MOFVVGMVATZKJM-KSYCPYKJSA-N 334.324 1.770 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccccc2C)n1 2356289420 VOBJXHAYIVSVKQ-NMLBUPMWSA-N 341.455 1.784 0 1 EDAF O=C1CN(C(=O)c2ccc(F)cc2)C[C@H](O)CN1Cc1cccs1 105846183 YULSCWLZOZBGNC-CQSZACIVSA-N 348.399 1.733 0 1 EDAF C[C@H](O[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O 28755891 JFRPFZJSSBSVOO-NWANDNLSSA-N 349.383 1.553 0 1 EDAF COC(=O)CSCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26027619 XLLNBEIVAHTUJZ-OYUORYAFSA-N 329.418 1.804 0 1 EDAF N[C@H](Cc1cccc(-c2ccccc2CP(=O)(O)O)c1)C(=O)O 29747236 NCEGJIHRQBRVJQ-OAHLLOKOSA-N 335.296 1.986 0 1 EDAF in-vitro CO[P@](=O)(CC[C@H](N)C(=O)O)Oc1ccc(CC(=O)O)cc1 113013419 VMSMGPBEDMQSBC-KPWVOAKYSA-N 331.261 1.334 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@H](CCO)[C@H]1C[C@@H]23 2356648385 YMYGILADDTVCRX-YNRUKEMPSA-N 340.423 1.883 0 1 EDAF CC[C@@]1(O)C=C(C(=O)NCc2cnc3ccc(O)cc3c2)COC1=O 26660597 MSNAMIYWTXVTBS-GOSISDBHSA-N 342.351 1.181 0 1 EDAF CC(C)(C)OC(=O)N1CCC(n2cc(-c3noc(O)n3)nn2)CC1 40428849 APVJXBKYVIZTNF-UHFFFAOYSA-N 336.352 1.606 0 1 EDAF CC[C@@H](C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccccc2)nc1O 254142649 FXRWSLYYMVPZDH-GFCCVEGCSA-N 336.395 1.782 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CS(C)(=O)=O 587872427 LUEUBHOGLLOLNY-UHFFFAOYSA-N 326.349 1.773 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@H](O)[C@H](O)CO)N1 587827536 JZUNZDFWRUOHJW-ARFBSJSSSA-N 348.212 1.268 0 1 EDAF COc1nccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12 586959138 ORFHXWYGOTVQPH-OAHLLOKOSA-N 348.384 1.435 0 1 EDAF CN(Cc1nc2cc(N)ncc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169330 BLXKFHPAPXEWEV-UHFFFAOYSA-N 335.364 1.500 0 1 EDAF NS(=O)(=O)c1ccc(OCc2cn(-c3ccc(O)cc3)nn2)cc1 1772606010 JYGYLWAUBIYKPU-UHFFFAOYSA-N 346.368 1.199 0 1 EDAF CN1C(=O)C(C(=O)Nc2cccc(Cl)c2Cl)C(=O)N(C)C1=O 1772582513 QXNJENDHCKMDMJ-UHFFFAOYSA-N 344.154 1.599 0 1 EDAF O=C(Cn1c(=O)n(C[C@@H]2CS2)c2ccccc21)N1CCCCC1 4904788 ZOYAHMWCMWJQKQ-CYBMUJFWSA-N 331.441 1.931 0 3 EDAF O=C(NCc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2 1857581126 WPVYCXVELXCRPH-ULQDDVLXSA-N 343.427 1.608 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]12 1857754479 YWQJHMVCJRPGBJ-INIZCTEOSA-N 335.363 1.606 0 1 EDAF COc1ccccc1-n1nnc(-c2nc(-c3cccnc3)no2)c1N 4316707 NEKJFEZRAALVGG-UHFFFAOYSA-N 335.327 1.970 0 1 EDAF CCc1cc(C2=NN3C(c4snnc4C)=NN[C@H]3S2)nn1C 103202381 BQUZGERFOOQBEE-GFCCVEGCSA-N 334.434 1.101 0 1 EDAF CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 103257238 TYIMQDNHHDVONV-GJZGRUSLSA-N 335.473 1.374 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C)CC1 22939670 UHDZXRRUYROSMK-UHFFFAOYSA-N 327.812 1.335 0 1 EDAF CO[C@H](Cc1ccc(O)c2c1[C@H](C[C@@H](O)[C@@H](C)O)OC2)C(C)(C)O 2356790609 FTRQCIMMGHWQLZ-HGGPSHQYSA-N 340.416 1.424 0 1 EDAF COc1cc(C)c2c3c(c(O)c4c(=O)c(=O)c1c24)C(C)(C)[C@](C)(O)O3 2356802485 SHUYORBJRHRIMI-LJQANCHMSA-N 342.347 1.990 0 1 EDAF CCO[C@]1(C)C[C@H]2C(=O)c3c(O)c(OC)cc(O)c3C(=O)[C@@H]2CO1 15248773 MDTAMBBLVWDZDG-MHIIWPAESA-N 336.340 1.891 0 1 EDAF biogenic OCCOCCNc1cncc(Oc2ccc(-n3cncn3)cc2)n1 82068478 WQTQFXZYBCYDCI-UHFFFAOYSA-N 342.359 1.270 0 1 EDAF CCOC(=O)[C@]1(NC(=O)NN2C(=O)c3ccccc3C2=O)CC1(C)C 84729051 WIGQSMIZADKDOJ-QGZVFWFLSA-N 345.355 1.229 0 1 EDAF CC(=O)O[C@H](C)C[C@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)OC(C)=O 238752844 SIOICFAJWBHYRA-DALJILGISA-N 328.361 1.513 0 1 EDAF CCN(CCCN1C=CN(C)/C1=C/N=O)S(=O)(=O)C(F)(F)F 148134533 WNTYHSVSSUQTSH-KTKRTIGZSA-N 342.343 1.832 0 1 EDAF CN1C[C@H](C(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)CC1=O 621431592 QOJPOGHVDSZLQJ-IAGOWNOFSA-N 329.444 1.760 0 1 EDAF NC(=O)c1cnn2c1[nH][n+](=O)c1ccc(OCc3ccccc3)cc12 377845412 TVLKUIXQVFPYRW-UHFFFAOYSA-O 336.331 1.408 0 1 EDAF C[C@]12C(=O)OC[C@@]3(CC[C@@H]1O)[C@@H]1CC(=O)c4ccoc4[C@@H]1C[C@@H](O)[C@H]32 653782619 XGGFLLADMMUNLF-DBGJSWQFSA-N 346.379 1.651 0 1 EDAF COC(=O)C[C@]1(c2cnn(C)c2)CC(=O)c2cc(C)cc(N)c2O1 587392368 TURRAKZCVNCDEF-KRWDZBQOSA-N 329.356 1.735 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 586954468 ILLIWHNSHZTKQA-UHFFFAOYSA-N 328.825 1.860 0 1 EDAF Cc1nc(Br)sc1-c1nc2c(O)nc(O)nc2[nH]1 587010541 CIDXAOXZTDASSL-UHFFFAOYSA-N 328.151 1.959 0 1 EDAF CN(CC(N)=O)Cc1cncc(-c2ccc(N3CCOCC3)cc2)c1 1772572377 XGLHSKRHOMEYDC-UHFFFAOYSA-N 340.427 1.502 0 1 EDAF O=C(O)c1ccccc1SCCn1cnc2c1NC=NC[C@@H]2O 13807518 FWRANEOZSDJVGT-NSHDSACASA-N 332.385 1.861 0 1 EDAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@]2(CO)C=C[C@H]3O2)cc1 169690188 ZBGUMDYNSUSBNP-SJKOYZFVSA-N 329.308 1.643 0 1 EDAF Cc1cc(N(CCO)CCO)n2nc(-c3ccccc3C)nc2n1 21173729 AEFJDUWYGAAQPA-UHFFFAOYSA-N 327.388 1.199 0 1 EDAF O=C(O)Cn1c2ccccc2c2nn(Cc3ccccc3)c(=O)nc21 1857594298 VWEMLKWYTPWLQC-UHFFFAOYSA-N 334.335 1.879 0 1 EDAF CCCC=CC=C[C@@H]1C[C@H](O)[C@@H](OC(C)=O)C(=O)[C@@H]1COC(C)=O 2356389334 RFSDHLTWOBLSFU-XLMAVXFVSA-N 338.400 1.960 0 1 EDAF COc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] 102020761 COOFJEFOBPIARY-UHFFFAOYSA-N 339.351 1.354 0 1 EDAF O=C1CC(=O)N([C@H]2CCNC2)C(=O)N1CCc1cccc(Cl)c1 101678136 WCCAYVRPEVXFAI-ZDUSSCGKSA-N 335.791 1.425 0 1 EDAF CC(=O)NCn1cc(-c2ccc(C3=CC[S@](=O)CC3)cc2)c(=O)o1 28466738 POZZJMFBTPJULY-XMMPIXPASA-N 346.408 1.738 0 1 EDAF COc1ccc(CN2C[C@@H]3OCC(=O)N(CC4CCC4)[C@H]3C2)cc1 2356286163 WICFTWZAFADBIY-ROUUACIJSA-N 330.428 1.907 0 1 EDAF C[C@H](O)CN1CC(C)(C)CN(C(=O)CCc2ccccc2)CC1=O 105847952 NPBCYHQZXBHTSA-HNNXBMFYSA-N 332.444 1.697 0 1 EDAF CC1(C)S[C@H]2[C@@H](NC(=O)Nc3ccccc3)C(=O)N2[C@H]1C(=O)O 28249440 LSCPNHFIESJHDY-NHCYSSNCSA-N 335.385 1.324 0 1 EDAF COc1cccc(NC(=O)N2CCNC[C@H]2COc2cccnc2)c1 114579803 ZUMBYWGAWSPWJY-HNNXBMFYSA-N 342.399 1.975 0 1 EDAF CC=CC(=O)O[C@H](C=C[C@H](OC(C)=O)[C@H]1CCC(=O)O1)[C@H](C)O 2356813572 CIDOIJYZSYZLQF-AHLTXXRQSA-N 326.345 1.049 0 1 EDAF c1ccc(-n2ncc3cnc(-c4cncc(NC5CNC5)n4)cc32)nc1 211027410 CHCYABPIGAAURP-UHFFFAOYSA-N 344.382 1.656 0 1 EDAF O[C@@H]1COCC[C@@H]1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 1911585003 YTLYRBAXRSFIBF-UONOGXRCSA-N 345.365 1.809 0 1 EDAF Cc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN(C)C)co2)cc1 82070804 QGWCODXRUXBZHC-ZDUSSCGKSA-N 345.399 1.873 0 1 EDAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@@H](C1)N2C 238779999 FRQMNJFBOJQRAQ-MDZOIIFWSA-N 337.416 1.580 0 1 EDAF CCNC[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)Cc1ccccn1 95895936 QZAZRWPPKARUII-HBFSDRIKSA-N 339.439 1.589 0 1 EDAF O=c1c(-c2ccnc(N3CCC[C@H]3CO)n2)cnc2sccn12 299850239 SLPVQAIFDWBYQJ-JTQLQIEISA-N 329.385 1.174 0 1 EDAF NS(=O)(=O)c1cccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc12 587177748 XNDKQMPWXGYPFY-UHFFFAOYSA-N 331.332 1.893 0 1 EDAF O=C1N[C@H](C(=O)NCCc2ccc(O)cc2)Cn2c1cc1ccccc12 1772650374 DOOLWNSLGGLHBT-INIZCTEOSA-N 349.390 1.818 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=O)cc1 169306769 VIEPAHIEBHSWJR-UHFFFAOYSA-N 333.344 1.619 0 1 EDAF Cc1cccc(OC(=O)c2ccc3c(c2)S(=O)(=O)NCN3C)c1 169328559 ZTTJHJCHHUEHFU-UHFFFAOYSA-N 332.381 1.900 0 1 EDAF CCOC(=O)[C@]1([C@@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@]21 1857567503 XTCJLZLPSSEVIZ-ACJWMLNOSA-N 331.368 1.991 0 1 EDAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)C(C)(C)C)O2)no1 2356319305 WCXDSFGAGRGKJI-QEJZJMRPSA-N 340.420 1.434 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O)c1cccs1 2356339957 CRIHULZUOARCGP-SGMGOOAPSA-N 338.454 1.458 0 1 EDAF CS(=O)(=O)N1C[C@@H]2[C@H](c3ccccc3)[C@H](C1)N2CC(F)(F)F 100082845 JMMSSBPECRLKAP-ITGUQSILSA-N 334.363 1.661 0 1 EDAF O=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)CNC4=O)s2)N1 103231569 FUYOHNLRYMIVCL-WUXMJOGZSA-N 325.349 1.839 0 1 EDAF CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)[C@@]1(OC)CCCCO1 26954059 WQMHXCBNCQITGG-MLGOLLRUSA-N 327.377 1.043 0 1 EDAF O=C1c2ccccc2CSc2cc(-n3ncc(=O)[nH]c3=O)ccc21 26508754 FFOBUYQFMCYMPS-UHFFFAOYSA-N 337.360 1.758 0 1 EDAF COC1=C[C@H](OC)[C@@H]([C@H]2COc3cc(O)cc(O)c3C2=O)C=C1OC 2356713729 QITZQCOZYBEUFS-WZRBSPASSA-N 348.351 1.995 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@H](OC)[C@@H](O)C=C1CCN3CC2 15203999 YUWBVDCNLWYPIU-SNRMKQJTSA-N 331.412 1.867 0 1 EDAF biogenic CN(C)CCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N 45365283 XGNFTBBPLXKQQH-UHFFFAOYSA-N 348.428 1.455 0 1 EDAF in-vitro COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)c(OC)c1 473155016 OARMEYVQCGMTLT-DLBZAZTESA-N 332.308 1.792 0 1 EDAF N=c1nc(-c2ccccn2)[nH]n1-c1ncnc2cc3c(cc12)OCCO3 653792853 BOVRCKLQEIRDJI-UHFFFAOYSA-N 347.338 1.456 0 1 EDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C2OCCO2)cc1 1772643085 KRNAIUOXHKDJNP-UHFFFAOYSA-N 337.401 1.883 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1O 150338599 ZDCDOZFPRHZADM-FKGLVLAHSA-N 341.367 1.321 0 1 EDAF C[C@H]1C/C(=C2\O[C@@H]3CC(=O)N3[C@H]2C(=O)OCc2ccccc2)C(=O)O1 205377011 DVLLKFBRONEGAN-DMWMZQQRSA-N 343.335 1.277 0 1 EDAF CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CC[C@@]1(CN)CO 3639975 ZEZFFRWWHKSMEB-GOSISDBHSA-N 349.431 1.802 0 1 EDAF endogenous,in-man CCN(CC)CCNC(=O)[C@H]1CCC(=O)N1CCc1ccccc1 2941114 SUAQXFIPCBLPEJ-QGZVFWFLSA-N 331.460 1.678 0 3 EDAF CS(=O)(=O)c1n[nH]c(-c2ccc(F)c(C(=O)N3CCCC3)c2)n1 1857638525 SZDYQYZGIPASKJ-UHFFFAOYSA-N 338.364 1.250 0 1 EDAF CCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1OC(C)=O)OC(C)=O 1857550862 ZRVHCSWBLLHRIR-UQJHPLPRSA-N 342.388 1.927 0 1 EDAF NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 10701 IKZBNCORGKYEDZ-UHFFFAOYSA-N 335.310 1.460 0 1 EDAF CC[C@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@H]24)[C@H](O)[C@@H]31 2356331346 WYDZMORYICOMBG-OIHYHDIHSA-N 328.456 1.502 0 1 EDAF CC1=C2[C@H](C[C@H]3[C@@]4(C)[C@@H](O)C=CC(C)(C)[C@H]4CC[C@]3(O)[C@H]2O)OC1=O 2356340164 IVCGFOIEZRIEQF-CADXNVPZSA-N 348.439 1.713 0 1 EDAF O=[N+]([O-])C1=C2N(Cc3cnc(Cl)s3)CCN2[C@@H]2CC[C@H]1O2 103222671 UFRSFWVAFBZPGI-BDAKNGLRSA-N 328.781 1.879 0 1 EDAF O=c1[nH]c2ccc(OCCN3CCOCC3)cc2c2c1CCCN2 118733417 BFRFHSWHHGYXEC-UHFFFAOYSA-N 329.400 1.597 0 1 EDAF C[C@H]1C(=O)N(C(=O)CO)[C@H]2CC[C@H](C(=O)OCc3ccccc3)[C@@H]21 27517587 ZSIATSNLYVCVIM-DSRCVFDASA-N 331.368 1.122 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3cccc(C)c3)nc2n1 21178450 IRUOKVSBRMIUTO-UHFFFAOYSA-N 327.344 1.466 0 1 EDAF OCCOCn1cnc2c(O)n3cc(-c4ccccc4)nc3nc21 27434561 GYHDDBOBBCTWPC-UHFFFAOYSA-N 325.328 1.418 0 1 EDAF CN1CCC(N2C[C@@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@H]3C2)CC1 2356691501 MVZUMVGDXIJTLZ-ROUUACIJSA-N 347.434 1.332 0 1 EDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H]3CCC[C@@H]4[C@H](O)C(C(=O)O)=C(C2)[C@@]341 2356769719 LQYKVMISRDUQMK-XLWNMXBBSA-N 347.459 1.709 0 1 EDAF CS[C@H]1C(=O)N(C)[C@](Cc2ccc(O)cc2)(SC)C(=O)N1C 14443955 BBABCVLEKGIJIE-DZGCQCFKSA-N 340.470 1.614 0 1 EDAF biogenic NC(=O)Nc1sc(-c2ccncc2)cc1C(=O)N[C@H]1CCCNC1 45498000 BOVCEHCRQKNWHU-NSHDSACASA-N 345.428 1.783 0 1 EDAF COC(=O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O 238783890 IFSABGKWWUOCIT-JBBXEZCESA-N 346.335 1.945 0 1 EDAF CO[C@@H]1CN(c2ccccc2)S(=O)(=O)[C@@]12CCN(CC1CC1)C2 299850595 BWTRODMOWIKPJQ-IAGOWNOFSA-N 336.457 1.706 0 1 EDAF CCOCCOCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587778463 KVWUTWQJXAVUTR-UHFFFAOYSA-N 330.388 1.872 0 1 EDAF Clc1cnn2ccc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc12 1772590069 LHJRJPGGOWZXNP-HNNXBMFYSA-N 332.795 1.645 0 1 EDAF CCCn1c(=O)c2nc(-c3cc(O)ccc3O)[nH]c2n(CCC)c1=O 13473637 DLDHUFPWURKGLI-UHFFFAOYSA-N 344.371 1.785 0 1 EDAF C[C@H]1C[C@@H]([C@@H]2CC[C@]34O[C@H](CC[C@]35C[C@@H](C)C(=O)O5)CN24)OC1=O 169646770 GRCVOPKGGZCLPF-HMVZOGCKSA-N 335.400 1.613 0 1 EDAF Cn1cc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)ccc2F)cn1 1857615041 KWDLHMCDAUEXPE-DYVFJYSZSA-N 339.374 1.854 0 1 EDAF O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NC(=O)NCc1ccco1 3308652 PTMQSPMAUCWKPK-XQQFMLRXSA-N 334.372 1.975 0 1 EDAF Nc1nc(-c2cc(F)ccc2F)c(I)c(=O)[nH]1 3653761 FYGKVNSZCPLFPT-UHFFFAOYSA-N 349.078 1.902 0 1 EDAF CC(C)COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 101926989 VJZIHLZSWKYKRS-QHLBIMPKSA-N 335.400 1.147 0 1 EDAF C[C@@H](NC(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O 27647293 FRARORKJJWBZPY-CXAGYDPISA-N 342.395 1.725 0 1 EDAF COc1ccc(-c2nc(N)[nH]c(=O)c2I)cc1 29484687 VGKGYLPLENSLQH-UHFFFAOYSA-N 343.124 1.632 0 1 EDAF CO[C@H]1[C@@H]2O[C@@]23CCN2CCCc4cc5c(cc4[C@@]23C[C@H]1O)OCO5 14692330 RGRKOPJLWKSSOO-SFKBXODTSA-N 345.395 1.180 0 1 EDAF biogenic O=c1[nH]c2nonc2[nH]c1=Nc1ccc(OC(F)(F)C(F)F)cc1 1911577326 XULKVGUKXHDMTK-UHFFFAOYSA-N 345.212 1.708 0 1 EDAF C[C@@H](O)c1cn(C2CCN(C(=O)C3(C)CCN(C)CC3)CC2)nn1 48488844 QXLFGAWFRKOKFL-CYBMUJFWSA-N 335.452 1.227 0 1 EDAF CC(C)Cc1nc2nc(N(C[C@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231448 AJGQLBWRSLALND-TXEJJXNPSA-N 334.420 1.085 0 1 EDAF COC[C@H](C)Nc1nc(N2CCN(c3ccccn3)CC2)ncc1C 82203329 OMSLMHASALACNV-HNNXBMFYSA-N 342.447 1.953 0 1 EDAF CCO[C@@]1(C)C(=O)O[C@H](c2cc3ccc(=O)oc3cc2OC)[C@H]1O 238774946 JOCHJZUZKNPDMI-BFYDXBDKSA-N 334.324 1.556 0 1 EDAF O[C@H]1[C@@H](NCc2ccc(Oc3ccccc3)cc2)C=C[C@@H](O)[C@@H]1O 261189329 YNNCSTZOAWTUPJ-RDGPPVDQSA-N 327.380 1.590 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccccn2)C1)N1CCCCO1 299843791 YHFPYYMCOGKJNV-BHYGNILZSA-N 331.416 1.615 0 1 EDAF O=C(COC[C@H]1CC[C@H]2[C@@H](CCN2c2ccccn2)O1)N1CCCC1 299843542 TZRQKFFFGAKJMV-IXDOHACOSA-N 345.443 1.847 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3c(C)ccnc3[nH]2)cc1 586946265 IIGLGJANXQVSCB-UHFFFAOYSA-N 330.413 1.960 0 1 EDAF Oc1nc(O)c2nc([C@H](O)c3ccc(Br)cc3)[nH]c2n1 586996318 FDRJHQFHFSRFGF-MRVPVSSYSA-N 337.133 1.608 0 1 EDAF NC[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580935 TXTRNDKTLDHGPR-MAUKXSAKSA-N 343.335 1.916 0 1 EDAF CS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1F 587368000 FQMHMYPTDSRSRB-UHFFFAOYSA-N 335.316 1.646 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc1 586929472 DKRZPQVFAPUXJI-UHFFFAOYSA-N 349.343 1.856 0 1 EDAF CCN(CC)C(=O)N1CCN(C2=NC(=O)[C@H](c3ccccc3)O2)CC1 169346491 YMPCUMSBBQLVOJ-HNNXBMFYSA-N 344.415 1.720 0 1 EDAF O=C(c1ccccc1)N1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1 2356351203 SBHWDGHMXISGKY-KRWDZBQOSA-N 336.395 1.844 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O 2356293316 GAMPAKKNIRVLHO-ZBPZKIAKSA-N 348.321 1.584 0 1 EDAF CN1c2ccsc2C(=O)[C@H](C(=O)Nc2ccccc2)S1(=O)=O 8552752 PPHHITNVAWBXRM-CYBMUJFWSA-N 336.394 1.718 0 1 EDAF NC(=O)c1c(C=O)n(S(=O)(=O)c2ccccc2)c2ccccc12 28114960 FBUQCMCBMIQDJW-UHFFFAOYSA-N 328.349 1.790 0 1 EDAF NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O 29254089 JUSJAMVIHIPILI-HNNXBMFYSA-N 334.312 1.475 0 1 EDAF CN1CCN(C(=O)C[C@@]2(C)N=C(c3ccccc3F)N(C)O2)CC1 74373824 USMVOKNLDZDQPF-KRWDZBQOSA-N 334.395 1.330 0 3 EDAF C[C@H]1CN(c2ccc(=O)n(CCOc3ccccc3Cl)n2)CCN1 45290494 XVHWENPUOOAJNK-ZDUSSCGKSA-N 348.834 1.774 0 1 EDAF CC(C)N(C)c1nc2c(N[C@H]3C[C@H]4C[C@H]3C[C@@H]4O)ncnc2n1C 253683292 FTVZUYADPTUEKI-RNJOBUHISA-N 330.436 1.779 0 1 EDAF O=C([C@@H]1CN(Cc2ccc(F)cc2)C[C@H]2OCC[C@@H]21)N1CCCO1 299842522 HSIXAEAURABMSX-BRWVUGGUSA-N 334.391 1.827 0 1 EDAF COc1cccc(CN2C[C@H]3COC[C@@]3(CN3CCOCC3)C2)c1 299841827 WTGOZQVXFUKBHC-PKOBYXMFSA-N 332.444 1.476 0 1 EDAF O=C(NC[C@@]12COC[C@@H]1CN(CC1CCOCC1)C2)c1ccco1 299842255 DXTOBEXNSMVBNI-MAUKXSAKSA-N 334.416 1.384 0 1 EDAF Cc1ccc(NS(C)(=O)=O)cc1S(=O)(=O)NC1CCCC1 473112528 FDNMVUVSCXJNND-UHFFFAOYSA-N 332.447 1.587 0 1 EDAF CC(=O)N[C@@H](O)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385054 BEQVYRXOYNIXJC-RBUKOAKNSA-N 340.379 1.892 0 1 EDAF CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CC[C@H](O)[C@]4(C)C(=O)O[C@@H]([C@H]34)[C@H]3O[C@]213 5369370 JOTPYRMNAYGVBN-NKLUIEHISA-N 348.395 1.354 0 1 EDAF biogenic,in-vitro O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C/C3=C/CO 14681390 PNYOGGAOQVIZDM-JQNVFVSUSA-N 334.419 1.996 0 1 EDAF in-vitro Nc1nc(-c2ccc3c(c2)OCO3)cn2c(=O)n(-c3ccccc3)nc12 1857579810 QBFYXESNHIORPZ-UHFFFAOYSA-N 347.334 1.858 0 1 EDAF COc1cc(CS(=O)(=O)c2cccc[n+]2[O-])cc(OC)c1OC 3587064 KUMWQLJILPZVQS-UHFFFAOYSA-N 339.369 1.320 0 1 EDAF C[C@@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102307259 BVTGEMDEGYHAAO-VALDSLCJSA-N 330.428 1.879 0 3 EDAF Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)cc1 103695872 NWGREDZMWXTIKB-UHFFFAOYSA-N 333.373 1.144 0 3 EDAF Cc1ccn2nc(CCc3nc(N4CCCC4)nn3C)nc2c1C 221293781 MFBGXNNNEHCTFF-UHFFFAOYSA-N 325.420 1.860 0 1 EDAF NCCOC(=O)CNC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084902 GCDFFFYNNLPZMI-UHFFFAOYSA-N 339.351 1.727 0 1 EDAF CNC(=O)[C@H]1CN(C(=O)C(C)C)C[C@@H]1c1ccnc(N2CCCC2)n1 299842331 GCLDSDWYGYLUJS-KBPBESRZSA-N 345.447 1.021 0 1 EDAF CCOC(=O)C(F)(F)[C@H]1CCc2nc3nc(O)nc(O)c3cc21 587368405 JRCDSEIFBYDATK-QMMMGPOBSA-N 325.271 1.664 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(CCO)ccc3[nH]2)c1 586935241 GJEKOXHLRSIKFL-UHFFFAOYSA-N 348.428 1.780 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc3c(cc2[nH]1)OCCO3 586923300 JERGSEKWCRMPQR-UHFFFAOYSA-N 348.384 1.183 0 1 EDAF CCN1CC[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](C(=O)OC)C1 587435370 FVCASQGGUPIQRX-PJIJBLCYSA-N 345.395 1.696 0 1 EDAF CC(C)c1nn(C)c2c1[C@](C)(c1ccc(O)c(C(N)=O)c1)NCC2 962920569 NHYDGKQPLCIJIB-SFHVURJKSA-N 328.416 1.757 0 1 EDAF Cc1c(O)ccc2c1[C@H](c1cnc(N(C)C)s1)N[C@H](C(=O)O)C2 963487155 BYEPELCJKMQHDO-HZMBPMFUSA-N 333.413 1.911 0 1 EDAF O=C(O)CC(=O)N1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1 1772626395 GJGBAUUSRRVJKH-UHFFFAOYSA-N 329.356 1.363 0 1 EDAF Oc1nc2ncccc2n1-c1nc(N2CCCNCC2)ccc1Cl 1772587791 WYPXYRWVSQQANV-UHFFFAOYSA-N 344.806 1.974 0 1 EDAF COC(=O)[C@]1(CNC(=O)C(C)(C)C)CC(=O)N(C)[C@@H]1c1ccccc1 203469968 UUCNJEZYFQILGB-BEFAXECRSA-N 346.427 1.912 0 3 EDAF O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@H](CF)C2 13581890 GFLULHGGFBMVRA-JTQLQIEISA-N 326.315 1.511 0 1 EDAF CCn1cc(C(=O)NCCN(C)C)c2cc(OC)c(OC)cc2c1=O 200568 WIOXYBPRFXQIRZ-UHFFFAOYSA-N 347.415 1.330 0 1 EDAF CN(C)C(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O 1330971 PCQXJPLXNVPEOM-UHFFFAOYSA-N 331.763 1.324 0 3 EDAF C[C@@H]1CCCN(CCCNS(=O)(=O)c2cccc3nonc23)C1 2496305 SNDCTQDFDXIPRJ-GFCCVEGCSA-N 338.433 1.623 0 1 EDAF CCC(=O)Nc1cc(O)cc2c1O[C@@H](C=C(C)C(=O)O)[C@@H](O)CC2 2356324773 KOLISZHOJXSQBZ-KBPBESRZSA-N 335.356 1.826 0 1 EDAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCO 4049509 VEEOXGQNDQIRFX-FUHWJXTLSA-N 340.379 1.896 0 1 EDAF C[C@H](C(=O)NCNC(=O)c1ccccc1)C(=O)NCc1ccccc1 6425573 FRBAOHZRIIPSGW-AWEZNQCLSA-N 339.395 1.443 0 1 EDAF C[C@H](C(=O)NCCN1CCCCCC1)n1ncn2cccc2c1=O 6799751 SDMGCHSKVBPVQH-CQSZACIVSA-N 331.420 1.049 0 1 EDAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OC(C)=O)c1 28827136 UQOSFISDSBCWNJ-AWEZNQCLSA-N 334.397 1.968 0 1 EDAF Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nn2)cc1 64426440 NCWYRBRGKFIDCC-UHFFFAOYSA-N 343.412 1.387 0 1 EDAF CC(C)(C)OC(=O)NC1CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1 115008583 IQGWUVWAQXSQDX-UHFFFAOYSA-N 334.380 1.140 0 1 EDAF CO[C@@H]1C[C@@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1 2356656848 ZUXFIJPHPBYOTL-LDYMZIIASA-N 325.162 1.631 0 1 EDAF COC(=O)[C@@]12COC[C@@H](c3c1[nH]c1ccccc31)[C@@]1(O)CNCC[C@@H]21 2356663395 DOXPGQDQGREMMW-ZCFKWTISSA-N 342.395 1.047 0 1 EDAF Cc1ccc(S[C@@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1 26172967 ADXWQPFQSDKRMV-KFWWJZLASA-N 348.424 1.594 0 1 EDAF O=C(C[C@]12CC[C@@H](O)[C@]1(Cl)COC2=O)c1cc(O)ccc1O 2356728737 TXJDUJRYAVNVFX-VHDGCEQUSA-N 326.732 1.346 0 1 EDAF C/C=C1/CN2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@]2(O)C[C@@H]1[C@@H]3CO 44606610 FNKZQZYHQGWZAE-CUWYIQGNSA-N 326.396 1.834 0 1 EDAF CCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)CCN2 82204807 JIVVUKVJIIUKLV-UHFFFAOYSA-N 334.420 1.754 0 1 EDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NCc1ccccn1 82203451 MQQILEVKNDBRRF-UHFFFAOYSA-N 326.404 1.494 0 1 EDAF O=C(NCCCCCNc1nc2ccccc2[n+]([O-])n1)C(F)(F)F 40394212 AENWROHUUAYVLI-UHFFFAOYSA-N 343.309 1.524 0 1 EDAF CC(C)CN(C[C@@H]1N[C@@H](CO)[C@H]1c1ccccc1)C(=O)CN(C)C 95895695 YLCFXOKZLCXWJQ-LNLFQRSKSA-N 333.476 1.149 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2NC(C)=O 253861145 ZNYKVSKTBZNVOA-WCVJEAGWSA-N 346.383 1.289 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc3cn[nH]c3cc2[nH]1 586936769 AKWMOCKRZMQSPW-MRVPVSSYSA-N 345.388 1.212 0 1 EDAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587440596 PBLOHOBURUFJSO-KCBSKIRMSA-N 329.352 1.264 0 1 EDAF CC(=O)N[C@@H](Cc1nc2c(O)nc(N)nc2[nH]1)c1ccc(C)cc1 587217842 ZYPUMIQHOJDVQP-NSHDSACASA-N 326.360 1.369 0 1 EDAF O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4ccnc4)cc3n2n1 13814084 XMZNTMJOPBDQJA-UHFFFAOYSA-N 330.691 1.108 0 1 EDAF Cc1cc(NC(=O)CCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)n[nH]1 18029549 VDCMCYUAMKFKLC-HGSJOUDDSA-N 328.372 1.244 0 1 EDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@@H]1C[C@](C)(O)[C@@H](O)C[C@@H]1C2=O 2356394865 HXASFWLBCSXPEV-RYCBGNNFSA-N 338.356 1.128 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccccn2)cc1 2356286738 OLLAXOCNVQXXGS-QMCVQRASSA-N 328.368 1.098 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 101240388 VMRNCMCYDMPKHE-HVXNZKGKSA-N 341.407 1.093 0 1 EDAF CC(C)C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccs1 61927161 CARQWMJUJPVOOS-CYBMUJFWSA-N 330.431 1.200 0 3 EDAF CN1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N(C)O[C@H]2C1=O 28647562 IQUXSVLWMNXQON-HBNTYKKESA-N 325.162 1.351 0 1 EDAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@H]1C(=O)NCC1CC1 2356592528 BDLRANITPJDKMR-IRXDYDNUSA-N 329.444 1.334 0 1 EDAF O=C1C[C@H](O)[C@@H]2CS[C@H]([C@@H]3CSC(c4ccccc4O)=N3)N12 2356597248 AJNLNHJZGOBYNM-PCVQNBPASA-N 336.438 1.289 0 1 EDAF CCC[C@H](O)C[C@@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@@H]1O 2356619936 YVVVQBLWJYKSII-FWDPORAESA-N 326.345 1.533 0 1 EDAF CC(=O)OC1=C2C(=C[C@](C)(O)CC=C=C(C)C[C@H]2OC(C)=O)OC1=O 2356644382 DNJZYPRCBNYJEQ-BMSFOCMISA-N 348.351 1.822 0 1 EDAF C[C@]1(CO)C(=O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@H]12 2356802157 RXDCDAQUSULMJB-OTCXFQBHSA-N 348.439 1.821 0 1 EDAF CCC(=O)O[C@@H]1CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@H]12 40955999 FDUDHTXZERVRTN-OCVGTWLNSA-N 335.356 1.401 0 1 EDAF in-vivo CCN(C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(C)=O)C(=O)NC(C)C 95895392 QCCVGQJIUJZNNC-KSZLIROESA-N 347.459 1.802 0 1 EDAF CCCN(CCC)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618015124 UDYUZAGESJATQS-GRDNDAEWSA-N 332.448 1.843 0 1 EDAF O=S1(=O)CCN1C[C@@H](O)Cn1c2ccccc2c2ccccc21 653757084 KIJPWJIVOAHERX-CYBMUJFWSA-N 330.409 1.801 0 1 EDAF COc1ccc(CCCc2nc3c(O)nc(N)nc3[nH]2)cc1OC 587925725 PDNSYYDUWSUNTJ-UHFFFAOYSA-N 329.360 1.833 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3c[nH]c(=N)[nH]c-3n2)C(F)(F)C1 587132556 SGAXVAHPMUBLKM-ZETCQYMHSA-N 340.334 1.687 0 1 EDAF O=C1C[C@]2(CCCN1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973290 JVALCDQVMQENSV-BONVTDFDSA-N 344.745 1.713 0 1 EDAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1c2nn(C)cc2CCN1C 963953655 BUWPHUCTKNCHTC-ZDUSSCGKSA-N 343.353 1.980 0 1 EDAF Cc1ccccc1N1C(=O)CN(C(=O)c2cc3ncccn3n2)C[C@H]1C 12155610 LZPBAGIXGXXGHP-CQSZACIVSA-N 349.394 1.915 0 1 EDAF CC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1 15890276 CERGAIYXOYAOSI-VALMASESSA-N 330.428 1.879 0 1 EDAF O=c1n(CN2CCN(c3ccc(F)cc3)CC2)c(O)c2n1CCCC2 169714906 FLWGJXIKNYGDOK-UHFFFAOYSA-N 346.406 1.611 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NCc2ccc(OC)nc2)cc1 2356316393 FQCYHRSNFAXDDO-CAMMJAKZSA-N 344.411 1.466 0 1 EDAF CC(=CCn1cc(C[C@H]2NC(=O)[C@@H](C)NC2=O)c2ccccc21)CO 2356323480 LMTOFPFSRGQYTF-CZUORRHYSA-N 341.411 1.126 0 1 EDAF C[C@@H](COC(=O)[C@H]1CCCC(C)(C)C1)NC(=O)[C@H](N)CC(=O)O 27652196 PKIHEIOTIOXGIX-SDDRHHMPSA-N 328.409 1.053 0 1 EDAF N[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C1 103282383 OYWIWUJZRKTRLO-LLVKDONJSA-N 327.384 1.962 0 1 EDAF CCCn1cnc(NC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)n1 20776011 CASLSIOPDSELCX-ZDUSSCGKSA-N 344.423 1.516 0 1 EDAF COc1c2c(cc3c1C(=O)O[C@H]1[C@@H]3[C@@H]3C(=C[C@H]1O)CCN3C)OCO2 897555 OLGJGNBIBXKMJN-UEEZHKSASA-N 345.351 1.052 0 1 EDAF biogenic CCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12 49089949 XRJAAHKOWFFZJX-UHFFFAOYSA-N 335.389 1.528 0 1 EDAF CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O 48998611 QCURFAQKLLLRDS-BPGGGUHBSA-N 338.433 1.022 0 1 EDAF C[C@H](O)C(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 143586309 RMIDCDGTWBFPNH-YVEFUNNKSA-N 329.404 1.300 0 1 EDAF CCN1[C@H](C(=O)NCc2cccc(Cl)c2C)CCS1(=O)=O 95565691 XXEIBYAFAOPDHO-ZDUSSCGKSA-N 330.837 1.689 0 1 EDAF CC(C)CN[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 36368677 VLXNNLUKHGQMGD-YALNPMBYSA-N 344.415 1.929 0 1 EDAF biogenic CCCCNS(=O)(=O)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1 587248816 XBVRXOCRFULVCS-OAHLLOKOSA-N 338.433 1.216 0 1 EDAF O=C(c1ccccc1)N1CCc2cc3c(O)nc(O)nc3nc2CC1 587558850 USOYRFACRZANHX-UHFFFAOYSA-N 336.351 1.677 0 1 EDAF O=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 100939364 HGCGAOORAMFLTO-KRWDZBQOSA-N 340.379 1.839 0 1 EDAF CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S@](C)=O)n3)n2n1 1772647011 MQUIMJBWAKAKBG-JUZXBQNTSA-N 346.416 1.107 0 1 EDAF O=C(O)CCCNC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2 13440562 IGXCWJQLADZZRR-UHFFFAOYSA-N 346.431 1.948 0 1 EDAF CCc1cc(Nc2cc(=O)n(CCOC(C)=O)c(=O)[nH]2)ccc1C 13674939 RPYFCAXWQRTXBS-UHFFFAOYSA-N 331.372 1.714 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@H](N)C4)ccc1c23 1857633422 GPGUNVYMPJAUNT-NSHDSACASA-N 345.424 1.542 0 1 EDAF O=C(C[S@](=O)CC(=O)Nc1cccnc1)Nc1ccc(F)cc1 4858527 HFHPQAOXQJHQGS-HSZRJFAPSA-N 335.360 1.547 0 3 EDAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NC3CCC3)C[C@@H](O)[C@H]2CO)n1 2356286996 BNVWCKYTTPOFFW-MWDXBVQZSA-N 333.476 1.817 0 1 EDAF CCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 28099751 ANSRIYMZFWTOQT-RQJABVFESA-N 333.340 1.680 0 1 EDAF COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1 114575854 KRAYIMPBSYOLTR-OAHLLOKOSA-N 342.399 1.975 0 1 EDAF CNP1(NC)=NP(NC)(NC)=NP(N2CC2)(N2CC2)=N1 28764114 VWUIOOVOZAXLCD-UHFFFAOYSA-N 339.265 1.347 0 1 EDAF O=c1n(C[C@@H]2CCCO2)nc(CC2CCNCC2)n1-c1ccccc1 65427410 GRRQBCOFGXZNHZ-KRWDZBQOSA-N 342.443 1.755 0 1 EDAF Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1C 115069549 CYWXYXBLHOKXKY-UHFFFAOYSA-N 342.399 1.405 0 1 EDAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1C 26664605 NVUSBULKCGXKAG-SNVBAGLBSA-N 339.200 1.929 0 1 EDAF COc1ccc2c3c1O[C@@H]1[C@H](OC)CC(=O)[C@H]4[C@@H]([C@@H]2O)N(C)CC[C@]314 2356504747 DIUIDDFKJXROBP-OBORUEJBSA-N 345.395 1.049 0 1 EDAF CC[C@H](C)COC[C@H]1O[C@@H](OCC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356687278 KHTWYPSHAHLWPY-DOVOEBSNSA-N 348.436 1.100 0 1 EDAF C[S@@](=O)c1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1 34647225 FAKZUQQMPVIABM-QFIPXVFZSA-N 347.421 1.384 0 1 EDAF COCCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 2095980 KJVUKTSUTGBTPC-SFHVURJKSA-N 327.384 1.256 0 1 EDAF biogenic Nc1nc(N2CC[C@@H](NCCO)C2)c2oc3ccc(Cl)cc3c2n1 73160304 GORCTSHCPFXDEM-SNVBAGLBSA-N 347.806 1.772 0 1 EDAF O=c1[nH]c2nonc2nc1NCc1ccc(OC(F)(F)F)cc1 1911576592 PPGPCANPUONLKQ-UHFFFAOYSA-N 327.222 1.817 0 1 EDAF Cc1cc(-c2cncnc2)nnc1N1CCN(c2ncccn2)CC1 95575538 HAHYVPUHYQQHNO-UHFFFAOYSA-N 334.387 1.359 0 1 EDAF CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2nccc(F)c2C1=O 95595944 ZTTJOSGPQFSQRS-UHFFFAOYSA-N 332.335 1.947 0 1 EDAF CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(CO)Oc1ccccc12 95868008 OJEHQNIOKUNBET-KFNAQCHYSA-N 336.344 1.253 0 1 EDAF CCN1CCN(Cc2cc(=O)c3c(OC)cc(OC)cc3o2)CC1 95578280 DKSZICIFDXPPCL-UHFFFAOYSA-N 332.400 1.948 0 1 EDAF C[C@@]1(C(=O)NCc2ccccc2)CCC(=O)N1CCCn1ccnc1 95600008 FSIRYEATJKDGLL-IBGZPJMESA-N 340.427 1.971 0 3 EDAF Cc1c(Nc2ccccc2F)c2c(=O)n(CCO)cnc2n(C)c1=O 96167556 DKGMZLYHSWZEGO-UHFFFAOYSA-N 344.346 1.279 0 1 EDAF Cc1ncc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(N)n1 963231886 RULIPTHHXGAIIL-HOTGVXAUSA-N 335.367 1.604 0 1 EDAF C=Cc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 6520852 JOVATSDVQSERQI-NSHDSACASA-N 331.347 1.626 0 1 EDAF CCOC(=O)NCCCCNC(=O)c1c(O)oc2ccccc2c1=O 103633498 BKAQAMOERISKBJ-UHFFFAOYSA-N 348.355 1.755 0 1 EDAF COc1ccc(CN2C(=O)CO[C@@H]3CN(Cc4ncc[nH]4)C[C@@H]32)cc1 2356286493 ZNVULDQXCYOZHK-JKSUJKDBSA-N 342.399 1.030 0 1 EDAF Cc1nn(CC(=O)NC2CC2)c(=O)c2nn(-c3ccccc3)c(C)c12 20563042 SJOUHAYCCHUIEU-UHFFFAOYSA-N 337.383 1.478 0 1 EDAF CCNc1nc(C)c(C(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)s1 23506043 WEMGWCLNUBGFLX-UHFFFAOYSA-N 347.444 1.986 0 1 EDAF CC[C@@H](C)[C@H](N)C(=O)OC[C@H]1CC(c2ccc(OC)c(O)c2)=NO1 28021812 SEJSQMOBZOCMJW-SIVJFFJCSA-N 336.388 1.810 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356543189 ICHNWKCNPXYDRV-HAFSJTIUSA-N 334.409 1.036 0 1 EDAF CCOC(=O)Cc1nc2nc(N3C[C@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82231523 UDVCGTFBJSRASI-VXGBXAGGSA-N 344.415 1.906 0 1 EDAF Cn1nc(C(F)(F)F)c(C(=O)NCc2ccc(F)cc2)c(O)c1=O 84711785 WBAUQQJBULCUGT-UHFFFAOYSA-N 345.252 1.574 0 1 EDAF CNC(=O)c1ccc2oc3c(N4CC[C@H](NC)C4)ncnc3c2c1 49115473 COMUBDYHRWXOAJ-NSHDSACASA-N 325.372 1.534 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(NC[C@H](C)CC)n2)CC1 82203373 ZCZGVEWOIXFXJA-CQSZACIVSA-N 349.479 1.928 0 1 EDAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H](C1)N2C 238749787 FRQMNJFBOJQRAQ-OZRQYKKPSA-N 337.416 1.580 0 1 EDAF NCCOCCOCCc1nc2ccc(F)c(Br)c2[nH]1 587246566 SJDYWACPYZCGLK-UHFFFAOYSA-N 346.200 1.999 0 1 EDAF N[C@@H](c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C1COC1 587255333 DSTUCMAYTYVKLW-SNVBAGLBSA-N 335.307 1.503 0 1 EDAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587784209 FNWGKGAQEBZESI-VHSXEESVSA-N 326.312 1.708 0 1 EDAF CCOC(=O)C[C@@H](C(=O)OCC)c1cc2c(O)nc(O)nc2nc1C 587559949 QLZVSCRBQRRHFN-SNVBAGLBSA-N 349.343 1.344 0 1 EDAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cn(CC(=O)O)cn1 963608478 LGGZWFDZEYGDKB-QGHHPUGFSA-N 331.372 1.609 0 1 EDAF CC[C@@H](C)c1c(O)nc(SCC(=O)NC[C@H]2CCCO2)[nH]c1=O 5129479 BBWYLQMEXSXIOJ-NXEZZACHSA-N 341.433 1.376 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)C[C@@H](O)C4=O)[C@H]1C=CO[C@@H]1O2 13308669 JUJRETIUKMEFIA-IXYJCZSOSA-N 328.276 1.247 0 1 EDAF in-man COc1ccc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc1 13492106 DFUWEQVEBOXBPG-UHFFFAOYSA-N 336.399 1.756 0 1 EDAF Cc1ccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc2c1 16689508 CORUQBNCLZTYBO-UHFFFAOYSA-N 332.429 1.939 0 3 EDAF O=C1CCCCCN1CC(=O)N1CCC[C@H](Oc2ccccn2)C1 19731862 FYUXMANRNOIOGO-HNNXBMFYSA-N 331.416 1.854 0 1 EDAF CCCCNS(=O)(=O)c1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O 169712843 MBACDSZRAROZOL-UHFFFAOYSA-N 345.808 1.807 0 1 EDAF Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCCO)c1 3833869 DZZBAINGKYKBHW-UHFFFAOYSA-N 346.427 1.834 0 1 EDAF Cc1nnc(NC(=O)N[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 7991259 OCMMFDANPMLYGR-MFOSBRBKSA-N 347.400 1.121 0 1 EDAF N[C@@H]1CCN(c2nc3c(cc2F)c(=O)ccn3-c2nccs2)C1 26970180 PAOJBDMMJBOLKX-SECBINFHSA-N 331.376 1.519 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@@H]1O 2356287441 IZDILAHNFPUJST-YDHLFZDLSA-N 348.434 1.835 0 1 EDAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1cc(=O)c(O)co1 28758338 RJPSMLGMCBSJOW-LBPRGKRZSA-N 333.296 1.268 0 1 EDAF O=C([C@@H]1CCc2ccccc2O1)N1CCC[C@@H](c2cc(=O)[nH]cn2)C1 23158537 HCWHQMZLSYDUFM-PBHICJAKSA-N 339.395 1.870 0 1 EDAF Cc1cccc(C)c1N(Cn1cccn1)C(=O)C[S@@](=O)CC(=O)O 2356818981 DYCHUHSHQIYFAI-XMMPIXPASA-N 349.412 1.324 0 1 EDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccc(N)cc1 73196747 JXZKUKNAQZGWKV-MRXNPFEDSA-N 333.413 1.428 0 1 EDAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21 45300859 XORVGALEABYZRT-AMGFRPDHSA-N 349.822 1.747 0 1 EDAF CCSc1nnc(NC(=O)[C@@H]2NNC(=O)[C@@H]3CCCC[C@H]32)s1 618014952 PCFZZLXPXWYLRE-IWSPIJDZSA-N 341.462 1.398 0 1 EDAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1 621431351 OTNVMNNYNRCOJA-CVEARBPZSA-N 344.415 1.609 0 1 EDAF CN1CCN(C[C@H]2OC[C@H]3CN(CCc4ccccc4)CC[C@@H]23)CC1 299842248 DUTFFPJOWDFWMY-NJDAHSKKSA-N 343.515 1.813 0 1 EDAF CCOC(=O)C(F)(F)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587369075 SYOHDUJUQFCLEB-ZETCQYMHSA-N 325.271 1.349 0 1 EDAF COc1cc2c3c(c1)O[C@@H]([C@H]1NC(=O)c4ccccc4N1)[C@@H](C2)C3=O 587441952 VTNSLZSRJLIPBH-JBBXEZCESA-N 336.347 1.993 0 1 EDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587962478 JOFCHKYICSFLEJ-WDEREUQCSA-N 335.429 1.971 0 1 EDAF CC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12 1772627009 YNZJBOFKTQLBFL-UHFFFAOYSA-N 348.388 1.531 0 1 EDAF COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1 13763563 BIEYEERCTNKSDH-UHFFFAOYSA-N 346.364 1.853 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2CCO 169294583 ZRAGLNJSRSYZFF-VGWMRTNUSA-N 333.384 1.230 0 1 EDAF C[C@]12CC=C3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)[C@H]3O 2356336579 LRJJWHNBXAUSGE-DZBGPTISSA-N 346.423 1.674 0 1 EDAF CC(=O)OC[C@@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@@H]1OC(C)=O 7992089 DKMYMXJQJJGTRY-KMFMINBZSA-N 334.324 1.906 0 1 EDAF CC(C)CSC[C@H]1O[C@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O 48998613 QCURFAQKLLLRDS-OPQSFPLASA-N 338.433 1.022 0 1 EDAF NC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081345 YYHRVDHXLVXQBU-LLVKDONJSA-N 343.339 1.408 0 1 EDAF O=C(C(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 95600555 QFHWNQVAZFUBCM-UHFFFAOYSA-N 338.363 1.947 0 3 EDAF Cc1nnc([C@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)CC(C)C)C2)o1 96065669 SXSSCBJBMGDIDJ-YNEHKIRRSA-N 329.422 1.311 0 1 EDAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(C)cc1 96021227 NDRRAWFGSBVALP-AWEZNQCLSA-N 343.470 1.805 0 3 EDAF CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 95579949 INHVGQWGLDRMDI-UHFFFAOYSA-N 326.404 1.638 0 1 EDAF COC[C@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@@H](C1)O2 96019172 CMYRUELWQDTRSX-OLZOCXBDSA-N 338.429 1.457 0 3 EDAF Nc1nc(O)c2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2n1 587040934 JSWJMNKKVLBZJU-ZJUUUORDSA-N 328.401 1.587 0 1 EDAF COC(=O)CCN1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587397312 ZRXMAXLZUGHRHK-UHFFFAOYSA-N 332.400 1.940 0 1 EDAF O=C(O)[C@@]1(c2ccccc2)CCc2nc3nc(O)nc(O)c3cc2C1 587561073 MZUSQMCIVKRZDP-SFHVURJKSA-N 337.335 1.947 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)N1 1772651135 UKNZIQWFSOJQCJ-HNNXBMFYSA-N 333.417 1.078 0 1 EDAF CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCCCC3)CC1 5148635 ITRBFGVNYFNNLI-UHFFFAOYSA-N 348.447 1.889 0 3 EDAF COc1ccccc1CN1C[C@H](C(=O)N2CCOCC2)CCC1=O 12597171 NZJBABRMDWNPGF-OAHLLOKOSA-N 332.400 1.293 0 3 EDAF CCOC(=O)c1cnc(NN2C(=O)CCC2=O)nc1C(F)(F)F 13818110 HZNVIXPGODPDAZ-UHFFFAOYSA-N 332.238 1.148 0 1 EDAF CCn1ccnc1CN[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 15075289 ANLSFKCEFDOZRU-INIZCTEOSA-N 330.407 1.975 0 1 EDAF O=C(NC1CCCC1)[C@@]1(C(=O)C2CC2)CC(c2ccccn2)=NO1 203474210 XPTCYLBKAQQNDN-SFHVURJKSA-N 327.384 1.983 0 3 EDAF CCNC(=O)N1C[C@H]2C[C@H]1C(=O)N(CC1CC1)c1ccccc1O2 2356409951 XVUZCGKCHZZHPH-HIFRSBDPSA-N 329.400 1.994 0 1 EDAF CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccco2)C1 4612123 OUXTVBMCJDBIQN-HZSPNIEDSA-N 338.404 1.176 0 1 EDAF O=c1[nH]c2c(Br)c(Cl)c(Cl)cc2n(O)c1=O 100917690 IVOLKUBPUWFITN-UHFFFAOYSA-N 325.933 1.996 0 1 EDAF O=C(CSc1n[nH]c2c3ccccc3nc-2n1)N1CCOCC1 103942269 TZVUCFFUVSEQCN-UHFFFAOYSA-N 329.385 1.409 0 1 EDAF NC(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1 53314113 MVHSHEWJPASWKI-UHFFFAOYSA-N 339.359 1.032 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](C(=O)O)C3)nc21 29333335 PVMPZNVIYWQPRM-MRVPVSSYSA-N 349.318 1.165 0 1 EDAF CN(C)c1cccc(-c2nnc(N3CCC(C(N)=O)CC3)s2)c1 66148571 SAECCWGUNHTKAI-UHFFFAOYSA-N 331.445 1.973 0 1 EDAF O=C(c1cnccn1)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356524846 PNCVJNBGQBZUPA-CYBMUJFWSA-N 342.330 1.987 0 1 EDAF CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(C)cc1 61926238 JACCUXLYZGJMPE-INIZCTEOSA-N 338.429 1.591 0 3 EDAF COC(=O)c1ccc(CSc2nnc(C(C)(C)C)c(=O)n2N)cc1 76569306 NDVYNBOVGVVBMJ-UHFFFAOYSA-N 348.428 1.729 0 1 EDAF Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3CC4CC3C4)n2)cn1 221344046 CZRHZBIHLHCXPH-UHFFFAOYSA-N 335.415 1.713 0 1 EDAF NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NC3CC3)cc12 84758550 VBFHGPQBIFPEJI-UHFFFAOYSA-N 330.369 1.256 0 1 EDAF COCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](C)CN2 82211966 QVBHOAJQMIBEGA-GFCCVEGCSA-N 336.436 1.635 0 1 EDAF CN(C)CCOc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 95554482 XCECIQOQNJBRNC-UHFFFAOYSA-N 349.398 1.758 0 1 EDAF O=C(O)CCc1nc(SCC(=O)Nc2nc3ccccc3[nH]2)n[nH]1 473111640 AYNHJIYAWYYPKT-UHFFFAOYSA-N 346.372 1.429 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cncc(Br)c2[nH]1 587970687 MMMVMOQNAIGEEV-KVSKUHBBSA-N 326.106 1.219 0 1 EDAF O=C(Cc1ccccc1)NCCc1nc2ccc(-n3cnnn3)cc2[nH]1 587228431 LTUUVCGWMZWNPZ-UHFFFAOYSA-N 347.382 1.440 0 1 EDAF CCOC(=O)c1cc([C@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)on1 962899241 HPYPCQFYMPDGMZ-YVEFUNNKSA-N 348.330 1.853 0 1 EDAF O=C(O)[C@@H](Cc1cnc2ccccn12)[P@](=O)(O)c1ccccc1 1772590289 BRWOXLWVXAIOLS-CQSZACIVSA-N 330.280 1.926 0 1 EDAF COc1ccc(N=c2[nH]c(N3CCNCC3)ncc2F)cc1Cl 1857585356 LDQCIMGGEXGBQQ-UHFFFAOYSA-N 337.786 1.853 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCCc1ccccc1 224746 HHANHDMIUFEDEW-YJEJQGFLSA-N 338.407 1.543 0 1 EDAF CCc1ccc2c(c1)O[C@H](CNCCCNC1=NCCCN1)CC2 3951843 LLCUWOGFLPVSHF-KRWDZBQOSA-N 330.476 1.861 0 1 EDAF COc1ccc([C@@]2(OC)Oc3cc(OC)ccc3C(=O)C2(O)O)cc1 4945955 PDMJKRSNXGRGBG-GOSISDBHSA-N 346.335 1.459 0 1 EDAF Cn1cccc1Cc1nnc(SCC(N)=O)n1-c1ccccc1 9611062 KSZIEODMWKPPMG-UHFFFAOYSA-N 327.413 1.774 0 1 EDAF C[C@@H](O)[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O 103178798 PDGSLNLBOSJYDZ-SBHJHRSKSA-N 345.355 1.284 0 1 EDAF COc1cc(C(=O)O)cc2c1C[C@](C)([C@@H]1CC[C@](C)(O)[C@H](O)C1)O2 26486563 BARIUSXFQCXOMN-OZTIQUGLSA-N 336.384 1.999 0 1 EDAF O=C(O)c1cn(-c2nccs2)c2nc(-c3ccn[nH]3)ccc2c1=O 26175085 PLDDNCRLIOOKKG-UHFFFAOYSA-N 339.336 1.931 0 1 EDAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)c1 2356727414 GPPIZUFSSKIWQN-NXOAAHMSSA-N 343.383 1.490 0 1 EDAF Cn1cc(CN2C[C@H]3COC[C@@]3(CNC(=O)c3ccccc3)C2)cn1 299842479 GWQMHWNBUUJALG-PKOBYXMFSA-N 340.427 1.299 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H](C(=O)O)NC[C@@H]41)[C@@H](C2)C3=O 587441445 TYZAOJZCSLSXFK-LIPGNQQRSA-N 329.352 1.264 0 1 EDAF COc1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2n1 586929826 GOVDQIJFMIBAPC-UHFFFAOYSA-N 348.384 1.501 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12 586902682 LQJACFVQTXURPF-WCQYABFASA-N 329.381 1.779 0 1 EDAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2c(O)nc(N)nc2[nH]1 586916862 PCWRQISVEOAQMO-DYZYQPBXSA-N 339.355 1.857 0 1 EDAF CN1CC[C@](C)(O)[C@@H]([C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)C1 962930413 XYXGRDKWDSSVGZ-YSIASYRMSA-N 345.487 1.452 0 1 EDAF COc1cc(NC(=O)C(=O)NC(C)(C)CO)ccc1-c1cnco1 13441256 DDIZMMHDOACTGO-UHFFFAOYSA-N 333.344 1.176 0 1 EDAF COc1cc2c(CN3CCOCC3)c(C)c(=O)oc2c(C=O)c1O 166498826 HVYIRNPUVJGOJU-UHFFFAOYSA-N 333.340 1.460 0 1 EDAF COc1cccc(-c2nnn(CC(=O)NC3CCCC3)n2)c1OC 1330305 KXXOXQWOPXHPBW-UHFFFAOYSA-N 331.376 1.416 0 3 EDAF CC1(C)S[C@H]2[C@@H](C(=O)O)N=C(Cc3ccccc3)N2[C@@H]1C(=O)O 1702533 PSPRNQOVLYLHSA-XQQFMLRXSA-N 334.397 1.701 0 1 EDAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC(O)CC1)=N2 101771878 IPQSNRXQCMVJJQ-HSZRJFAPSA-N 339.417 1.618 0 1 EDAF COC(=O)[C@H]1C(=O)c2c([nH]c(C(=O)OC[C@@H]3CCCO3)c2C)C[C@H]1C 101334169 ONXLEUZXCQNZNJ-SUZMYJTESA-N 349.383 1.823 0 1 EDAF CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccccc1 28473479 TUYVOAGPXJLAHP-ROUUACIJSA-N 338.407 1.845 0 1 EDAF CC[C@@H](C)[C@H](N)C(=O)OC[C@@H]1CC(c2ccc(O)c(OC)c2)=NO1 28018434 USBBEQUJNXRDOQ-XAGWURHQSA-N 336.388 1.810 0 1 EDAF COc1cc2ccnc3c2c(c1OC)CO[C@]3(C[C@@H](O)CO)OC 28524581 IFNPRGSNEVVLRX-DIFFPNOSSA-N 335.356 1.325 0 1 EDAF COc1ccc(CCCO)cc1NC(=O)c1cnn2cccnc12 113654008 BGDVXNUAHSAVPQ-UHFFFAOYSA-N 326.356 1.915 0 1 EDAF COC(=O)[C@H]1[C@@H](O)CC[C@@H]2CN3C[C@H]4c5ccccc5N[C@H]4[C@@H]3C[C@@H]21 27844109 CTDOYKBHHNATAI-BMYZWDMVSA-N 342.439 1.829 0 1 EDAF Cc1cc(F)ccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 115074134 NTAOIWALWNRWCN-UHFFFAOYSA-N 346.362 1.235 0 1 EDAF COC(=O)C[C@H](OC(=O)C=Cc1ccc(O)c(OC)c1)C(=O)OC 2356479071 BNOTVQGTWXPTHW-ZDUSSCGKSA-N 338.312 1.062 0 1 EDAF O=C1c2[nH]cc3c2C2=C4[C@H]1N[C@H]1C[C@@]45C[C@@H]([C@@H](O)C=C5S1)N2CC3 2356855877 RUEIQJKUVVRMSZ-SBCRHUORSA-N 339.420 1.232 0 1 EDAF CN1C(=O)NC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 64513243 GUOUDHATONUOTH-VIFPVBQESA-N 335.713 1.999 0 1 EDAF Cn1c(=O)c2cc(Cc3ccc(Cl)cc3)c(=O)[nH]c2n(C)c1=O 212318531 XYYHWSLPCXCSJH-UHFFFAOYSA-N 331.759 1.170 0 1 EDAF COc1cc2c(cc1O)CCCN1CCC3=C[C@H](O)[C@H](OC)C[C@]321 14440729 OMBJJWJYNOUKBK-UHOSZYNNSA-N 331.412 1.954 0 1 EDAF biogenic CCN1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797041 YPNLXOUGQFNUKR-KCQAQPDRSA-N 339.233 1.440 0 1 EDAF CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(N)=O 253928496 LYALUJDOJBFGIU-YNEHKIRRSA-N 343.468 1.942 0 3 EDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C)c1ccco1 618013899 DBSGEJSGKSRYOB-ZOPJHEKZSA-N 342.399 1.665 0 1 EDAF CN(Cc1nc2cc(Cl)ncc2[nH]1)S(=O)(=O)c1cccnc1 586929647 ZSPLQQLCNQGZCT-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)c(F)cc2[nH]1 586938893 LCRXERSJIKSOJZ-SSDOTTSWSA-N 341.343 1.614 0 1 EDAF O=C(O)C[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603284 LJGOHZPEOOHACP-SUMWQHHRSA-N 344.275 1.652 0 1 EDAF O=C(O)Cn1ccc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 957921588 CSYAYZIBFRBPHL-UHFFFAOYSA-N 335.385 1.419 0 1 EDAF CCC(=O)[C@H]1C(=O)OC(C)=C[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962918533 IHMGQNSMSUIOLS-YEWWUXTCSA-N 347.342 1.676 0 1 EDAF CNC1=C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)C(Cl)=NN1C 962897997 ODUFPMYEUGFWKQ-NHYWBVRUSA-N 338.770 1.178 0 1 EDAF CC(=O)SCCC(=O)NCCCC(=O)NCCc1ccccc1 218362942 WKVPPLSWLOLIQO-UHFFFAOYSA-N 336.457 1.912 0 1 EDAF Cc1cc(C)n(CCN(C)c2nc3nonc3nc2NC2CC2)n1 11958653 CBBZTQNKWAPVHL-UHFFFAOYSA-N 328.380 1.537 0 3 EDAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@H]2COC[C@@H](C1)N2C 13889226 GZPGZJZSZCAHMW-FGWVZKOKSA-N 339.823 1.522 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2[N+](=O)[O-] 169371232 KBPSBXXEXKZSAG-RFQIPJPRSA-N 334.328 1.430 0 1 EDAF O=C(c1ccc2cc(Oc3ncccn3)ccc2n1)N1CCNCC1 584606223 OOBIXNNGCDYKPF-UHFFFAOYSA-N 335.367 1.863 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCc2ccccc2C1 224713 NLXQHXJNOOXSLI-PURYLZLUSA-N 336.391 1.378 0 1 EDAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356294513 CEDIWKXZNYUDGW-KSTCHIGDSA-N 329.347 1.076 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3c(c2)CCO3)C1 61903082 FCJDSDXWZVNKDL-IBGZPJMESA-N 346.427 1.626 0 3 EDAF C[C@H]1CC2(C[C@@H](C)N1)C(=O)N(CCO)C(=O)N2Cc1ccccc1 28971272 QRVCFIBBSFKZHO-UUVAVEHKSA-N 331.416 1.342 0 1 EDAF COc1cc([C@H](O)[C@@H]2OC[C@@H](O)[C@@H]2c2ccc(O)cc2)ccc1O 2356483610 QRAWLYDCXXTJQC-LAVFITLUSA-N 332.352 1.683 0 1 EDAF COC(=O)[C@]12O[C@H]3[C@H](O)C[C@](C)(c4ccccc41)[C@H]2[C@@]3(C)C(=O)OC 2356596697 OCEYHLNIWQJMDM-TULRTYAESA-N 346.379 1.285 0 1 EDAF COc1cc(C)c2ccc(O)c(C(=O)O[C@@H]3C=C[C@H](O)[C@H]3O)c2c1 26167640 QVCWJXDBYVTNKK-ZMSDIMECSA-N 330.336 1.679 0 1 EDAF COc1ccc2c(c1)N[C@@H]1[C@H]3[C@@H]4C[C@H]5N(CC[C@]215)CC4=CO[C@H]3O 2356666506 ARKBYYUZXATQAF-PWDSHUSXSA-N 326.396 1.684 0 1 EDAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC[C@H]1Cc2ccsc2CO1 71333217 DUVOBMRXSQKSQK-FQEAEBOJSA-N 337.397 1.184 0 1 EDAF COc1ccc(C[C@@H]2CCn3cc(nn3)COC[C@@H](C)NC2=O)cc1 95661555 ASJCEZPPVFLSCI-HIFRSBDPSA-N 344.415 1.571 0 1 EDAF CC(=O)O[C@@]12/C=C(/C)[C@@H](O)CCC3=C[C@H](OC3=O)C1=C(C)C(=O)O2 238746688 JFKTTXPKRUUKKO-DRRZAZPPSA-N 334.324 1.072 0 1 EDAF NC(O)=C1C=CN(Cc2cccc(C[n+]3cccc(C=[N+]=O)c3)c2)C=C1 377815866 OXTSOISOUJMELY-UHFFFAOYSA-P 348.406 1.846 0 1 EDAF Cc1cc(Nc2ncnc3sc(C(N)=O)c(C)c23)c(=O)n(C)c1 299857513 FHOJEYNXOCSTLO-UHFFFAOYSA-N 329.385 1.849 0 1 EDAF COC(=O)c1ccnc2nc(-c3ccc(NS(C)(=O)=O)cc3)[nH]c12 586950832 NJKVELVWFPCDIS-UHFFFAOYSA-N 346.368 1.783 0 1 EDAF NS(=O)(=O)c1cccc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586899817 SNUHMALRNSPDRX-UHFFFAOYSA-N 335.429 1.795 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(Cl)c(F)cc3[nH]2)CC1 586954741 OGHGKEYHQBFCQB-UHFFFAOYSA-N 346.815 1.999 0 1 EDAF Ic1cnc2[nH]c(C[C@@H]3COCCO3)nc2c1 586909853 JRUUCFJTXBWJKO-MRVPVSSYSA-N 345.140 1.520 0 1 EDAF Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(Cl)c12 1772620407 NYDXFIYKDTZNFF-UHFFFAOYSA-N 343.774 1.995 0 1 EDAF CCOC(=O)C1CCN(C(=O)Cn2cc3c(n2)CC[C@H](C)C3)CC1 5147808 YLVFVMGFTFFWNU-ZDUSSCGKSA-N 333.432 1.810 0 3 EDAF CCOC(=O)[C@]1(C)Oc2ccccc2C(C(=O)OC)=C1C(=O)OC 13814567 HQMRQYFXJJVIIJ-QGZVFWFLSA-N 334.324 1.500 0 3 EDAF COC(=O)COc1ccc2c(=O)c(C)c(N3CCOCC3)oc2c1C 13832089 KXLGRSATCBNZCC-UHFFFAOYSA-N 347.367 1.798 0 1 EDAF CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19500820 WHQLYJSNDOIVHJ-ZBYUQBLASA-N 334.372 1.257 0 1 EDAF CCCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O 6381488 LQJRWKOFHILMRZ-UHFFFAOYSA-N 336.413 1.607 0 1 EDAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@H](O)[C@@H]2O1 2356294313 OLOZNAXNUVPIFU-ONMISFSYSA-N 340.464 1.109 0 1 EDAF CN1C(=O)C([C@H]2NCCc3c2[nH]c2ccccc32)C(=O)N(C)C1=O 103020153 FOUOSAVQDWJOGI-CQSZACIVSA-N 326.356 1.021 0 1 EDAF O=C(O)[C@@H]1O[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@H]1O2 59259564 ZHSFIDWXKSAMPY-GVDBMIGSSA-N 339.347 1.891 0 1 EDAF CNC[C@H](Cc1ccccc1)Nc1ncnc2c(C(N)=O)cccc12 114349794 VSJGVVKRWIMICM-AWEZNQCLSA-N 335.411 1.971 0 1 EDAF Cc1cccc(C)c1N(Cn1cccn1)C(=O)C[S@](=O)CC(=O)O 2356818980 DYCHUHSHQIYFAI-DEOSSOPVSA-N 349.412 1.324 0 1 EDAF C[C@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](O)[C@@H]1C 40899544 GLGFOGZGPWPWKD-IQMDTDKHSA-N 338.795 1.903 0 1 EDAF Oc1nc(CN2CC[C@H](O)C2)nc2c1oc1ccc3c(c12)OCO3 84669515 DCEXQQXKNWHTMH-QMMMGPOBSA-N 329.312 1.377 0 1 EDAF CS(=O)(=O)c1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 149968497 NSPJIPZMUIQPOI-CQSZACIVSA-N 334.401 1.285 0 1 EDAF O=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907506 HAYIOODQFQVPHT-GAFUQQFSSA-N 342.298 1.246 0 1 EDAF COc1cc2ccccc2cc1CCc1c(C(=O)O)[nH]c(=O)[nH]c1=O 98209560 XMQLZAPUHKOJFS-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro CCN1C(=S)N2CCC[C@@H]2c2c(O)nc(CN3CCOCC3)nc21 473094026 VBGRSGBHLIIGJP-LLVKDONJSA-N 349.460 1.276 0 1 EDAF CN(C)C[C@H]1OC[C@H]2CCN(S(=O)(=O)c3cccs3)C[C@H]21 299843176 NTSDECKQZPHGDN-JHJVBQTASA-N 330.475 1.335 0 1 EDAF O=C1NN=C2COc3ccc(NC4CNC4)cc3N2[C@H]1c1ccccc1 299841442 ZVYUSQAOJILKNG-SFHVURJKSA-N 349.394 1.454 0 1 EDAF CC(=O)Nc1ccc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2c1 299832356 VBGRJUHCSLAQJQ-UHFFFAOYSA-N 330.369 1.836 0 1 EDAF N[C@H]1CCc2cccc(-c3cccc(S(N)(=O)=O)c3)c2CC1=O 473084597 SSUZGSGMRQFYQV-INIZCTEOSA-N 330.409 1.386 0 1 EDAF NC(=O)c1cccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12 586929228 COTXFANAWXJSIB-UHFFFAOYSA-N 344.396 1.094 0 1 EDAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587430721 GHTCRBJTSUMMNW-SGTLLEGYSA-N 342.351 1.773 0 1 EDAF CCOC(=O)[C@H]1CN(C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392478 AIFNVJGFLFGCQQ-FZKQIMNGSA-N 332.400 1.796 0 1 EDAF CCOC(=O)[C@@H]1CN(C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392480 AIFNVJGFLFGCQQ-SCLBCKFNSA-N 332.400 1.796 0 1 EDAF CCOC(=O)[C@H](CC(C)=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963118385 CFOJVWHJCYXBHW-MAUKXSAKSA-N 333.384 1.904 0 1 EDAF COC(=O)c1coc([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963470994 MLUWIJAYYRBXPP-SCLBCKFNSA-N 345.351 1.943 0 1 EDAF COc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517157 CHRPYWHMAGFTPE-GMXFZRDWSA-N 345.351 1.375 0 1 EDAF C=CC(=O)N(CC(=O)NC1COC1)c1nc(-c2ccccc2)cs1 1857585449 CAPZUKVRQPOFQF-UHFFFAOYSA-N 343.408 1.844 0 1 EDAF CCc1c(C)nc(N)n2c(SCC(=O)N3CCC(C)CC3)nnc12 1331394 KNUZHOMYRODALL-UHFFFAOYSA-N 348.476 1.928 0 3 EDAF Cc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@@H](C)[C@@]4(C)CO 2356408466 GUNNDPQJPULDQY-ULCDLSAGSA-N 344.319 1.495 0 1 EDAF Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 3905697 HSUFSGFLMQWPQR-SDSIWUNFSA-N 339.395 1.924 0 1 EDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@@H](NC2CCOCC2)C[C@H]1O 2356288860 LWIKZYBUWAOBGU-XLAORIBOSA-N 347.459 1.023 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)N[C@H](CO)CC(C)C 2356290600 XGTNPKGGUZNOFV-JYJNAYRXSA-N 341.496 1.135 0 1 EDAF CN1[C@H]2CCC[C@@H]1CC(NC(=O)n1c(=O)n(C)c3ccccc31)C2 26184491 DCOGEEWNMPJNBA-AGUYFDCRSA-N 328.416 1.913 0 1 EDAF COc1ccc2c(c1)=C(c1cccs1)NN=C(c1cccnc1)N=2 103840185 KZIJAJUJTGDOBW-UHFFFAOYSA-N 334.404 1.893 0 3 EDAF CCNC(=O)N1CCN2C(=O)N(Cc3ccc(OC)cc3)C[C@@H]2C1 2356301309 UVVHPPYBDMWEAL-AWEZNQCLSA-N 332.404 1.347 0 1 EDAF CCCCNS(=O)(=O)c1ccc(Cl)cc1[C@H]1NC(=O)NC1=O 28225634 XFCNITYVNMIFDK-LLVKDONJSA-N 345.808 1.299 0 1 EDAF C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O)[C@@H](O)[C@@H](C)O 27527104 ROTIYIHXOAYCEN-KDUHGIGYSA-N 339.476 1.217 0 1 EDAF COc1cc2c(cc1OC)=CN1CCc3cc4c(cc3[C@@H]1C=2)OCO4 2356836779 LDOWVQURPZLAKA-INIZCTEOSA-N 337.375 1.564 0 1 EDAF O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1Cl 71341105 CEWXYWCNQZJZCN-RHYQMDGZSA-N 339.731 1.855 0 1 EDAF O=C(CCCCO)CCCCCCCCC1=N[C@H](CO)[C@@H](O)[C@@H]1O 13379959 PRALTWWUFVAKLH-KZNAEPCWSA-N 343.464 1.376 0 1 EDAF biogenic CCCN1CCC(N2CCC(Cn3cc(C[C@H](C)O)nn3)CC2)CC1 48063607 YMNZIWCRLNVUDU-INIZCTEOSA-N 349.523 1.788 0 1 EDAF Cc1ccc(S(=O)(=O)N2N=Cc3cc(Cl)ccc3B2O)cc1 195285943 MWMUQSUWGXNFDU-UHFFFAOYSA-N 334.593 1.374 0 1 EDAF CNC(=O)/C=C/C1=CN2C(=O)c3ccc(C)c(OC)c3N[C@H](O)[C@@H]2C1 238781884 NCJJBRVFWAFIMO-IGJNKPTASA-N 343.383 1.148 0 1 EDAF O=C(Nc1ccccc1)N1C2CCC(O)(CC2)[C@@H]1CN1CCOCC1 299850191 BDXJKRKITSEXQW-HFCFLWKCSA-N 345.443 1.909 0 1 EDAF Cc1cccc(N2CCN(C(=O)CN3C(=O)C[C@H](C)C3=O)CC2)c1 653739154 IYUKLHSCFUDDJH-AWEZNQCLSA-N 329.400 1.039 0 1 EDAF CCOC(=O)/C(=C\N(C)C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431082 YOUAVWUFAIQPDA-WLBDENLKSA-N 331.368 1.820 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)NCC(=O)NC 587871888 FXTMXMYTPUMIIN-UHFFFAOYSA-N 336.392 1.557 0 1 EDAF O=C(O)C1CCN(CCN2CCN(Cc3ccccc3)CC2)CC1 958528986 QHBDXDBSAPFZSV-UHFFFAOYSA-N 331.460 1.601 0 1 EDAF Cc1ncc(Cn2cc(COC(=O)c3ccc(F)cc3)nn2)c(N)n1 143696701 PNMQSKSBGQXVKL-UHFFFAOYSA-N 342.334 1.503 0 1 EDAF CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2c(O)n[nH]c2C[C@@]1(C)O 5543745 ISQRJJLVEYIAOG-QIIPPGSGSA-N 346.383 1.742 0 1 EDAF NC(=O)c1c(F)ccc(OCc2nn(-c3ccccc3)c(=O)o2)c1F 1857559283 SUBUWYCJBCTXKM-UHFFFAOYSA-N 347.277 1.782 0 1 EDAF CC(C)CNC(=O)NCc1ccc(-c2c[nH]cc(C(=O)O)c2=N)o1 1857568464 AAGPHEFXMWHXJJ-UHFFFAOYSA-N 332.360 1.908 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4ccccn4)c3)CC2)c(=N)[nH]1 1857579752 PHMAETGQIBUYHS-UHFFFAOYSA-N 347.426 1.690 0 1 EDAF COCC(=O)N1C[C@@H](F)[C@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356299955 RBHCZDVVCXASTC-ZWNOBZJWSA-N 325.315 1.414 0 1 EDAF CNc1nc(C)c2cc(-c3cn[nH]c3)c(=O)n(C[C@@H]3CCOC3)c2n1 117716388 GYIJGOOAZHHYFF-NSHDSACASA-N 340.387 1.568 0 1 EDAF CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccncc2)cc1 100108804 BEQVLJNRSBTXGU-OPVJXMOQSA-N 336.439 1.576 0 1 EDAF CC(C)N(C(=O)[C@]1(c2ccccc2)C[C@@H]1CNC(=O)CN)C(C)C 29127885 LHEVFGSJGDXFCO-APWZRJJASA-N 331.460 1.665 0 1 EDAF COC(=O)c1cc(Nc2cc(C)[n+](C)c(N)n2)cc(C(=O)OC)c1 26836082 IVCOOQNXLYDKCX-UHFFFAOYSA-O 331.352 1.114 0 1 EDAF CC(C)[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H]1C)[C@H]23 214499896 DSYFCKQYQRJSLW-BBYLVHEZSA-N 337.416 1.129 0 1 EDAF CCCn1c(=O)c2nc([C@H]3CC[C@H]3C(=O)O)[nH]c2n(CCC)c1=O 29563603 HBYOUOWTIXMALV-VHSXEESVSA-N 334.376 1.285 0 1 EDAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@H]1O 2356512609 ZKCJRKHDXDJFPH-WBABFMEOSA-N 326.389 1.050 0 1 EDAF CNCc1cc(-c2cncnc2)n(S(=O)(=O)c2ccccc2)c1 115356235 WPCOWZNZZJLLMO-UHFFFAOYSA-N 328.397 1.902 0 1 EDAF CCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[C@@H]1OCc2c(O)cccc21 2356575903 HNQPGCGWGUMCPB-FLXSYLCISA-N 340.416 1.378 0 1 EDAF Cc1cc2cc(CP(=O)(O)O)c(C[C@H](N)C(=O)O)nc2cc1C 29393386 QBJXICJQDYUSFC-LBPRGKRZSA-N 338.300 1.484 0 1 EDAF NC(=O)C[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72139381 BBFOMWHLPULQSN-JTQLQIEISA-N 334.763 1.040 0 1 EDAF C#CCNc1nc(-n2ncc3ccncc32)nc(N)c1Br 217100286 YHTZSINAEGGMBT-UHFFFAOYSA-N 344.176 1.600 0 1 EDAF C[C@H](O)[C@@]1(C)O[C@H](O)[C@]2(C)c3c([nH]cc(-c4ccccc4)c3=O)O[C@H]12 35825147 HKJGXZQUAMKOKS-RZQCVPNZSA-N 343.379 1.549 0 1 EDAF Cn1c(COc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O 45286283 KOXJNJNZIJETFD-UHFFFAOYSA-N 334.807 1.422 0 1 EDAF CC(C)n1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)CCN2 82224096 OWCNLLDSDBUIET-UHFFFAOYSA-N 334.420 1.925 0 1 EDAF COCCNC(=O)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1 96066083 GUGWBJIQZSGORA-RCCFBDPRSA-N 332.444 1.471 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1 586892332 RVDWCCPEEDGRID-SFYZADRCSA-N 337.076 1.083 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(CCO)ccc3[nH]2)o1 586931261 PCPJDLJSMKSKMF-UHFFFAOYSA-N 335.385 1.608 0 1 EDAF NC[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580937 TXTRNDKTLDHGPR-YJBOKZPZSA-N 343.335 1.916 0 1 EDAF CN(Cc1nc2cnc(Cl)[nH]c-2n1)S(=O)(=O)c1cccnc1 586928559 FNBQUHXUIMIXGT-UHFFFAOYSA-N 338.780 1.174 0 1 EDAF Cc1c(O)ccc2c1[C@@H](c1cncc3c1NCCO3)N[C@H](C(=O)O)C2 963494216 YJYQMXRDJNZVPF-YVEFUNNKSA-N 341.367 1.588 0 1 EDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CCC2)C1 1772576544 FNWYEQAFIMVQTL-BETUJISGSA-N 349.460 1.645 0 1 EDAF Cc1cc(=O)n2nc(N[C@H](CCO)c3cccc(Cl)c3)[nH]c2n1 1772651220 YPYZJYRLVCOPMY-GFCCVEGCSA-N 333.779 1.915 0 1 EDAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1c[nH]c2ccc(Cl)cc12 169719820 MZYNEEOBGJAUDF-JVNXOUAHSA-N 343.799 1.215 0 1 EDAF O=C1Nc2ccc(-c3ccc(F)cc3F)cc2C(=O)N2CCNC[C@@H]12 4222692 CWHGXMWJXFJYGH-INIZCTEOSA-N 343.333 1.998 0 1 EDAF biogenic CC1=C[C]2C=CC3=C(O[C@@H](C(C)(C)O)C3)C2=CN1[C@@H](CO)C(=O)O 2356403451 JSZVEJFNBODKDT-LSDHHAIUSA-N 332.376 1.493 0 1 EDAF O=C1N[C@H]2CCN(C(=O)c3cccnc3)[C@@H]2C(=O)N1c1ccccc1 2356875571 ZRLXNFWQFZOGHE-GJZGRUSLSA-N 336.351 1.421 0 1 EDAF O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)C3CC3)CO[C@H]12 40423542 FEYSXVBUKKSWGH-QKPAOTATSA-N 347.367 1.401 0 1 EDAF in-vivo O=C([C@H]1C[C@H](Oc2ccccc2)CN1)N1CCCN(C2CCC2)CC1 49089523 WKMFJKLQUIOKSZ-RBUKOAKNSA-N 343.471 1.883 0 1 EDAF CC(C)(CC(=O)Nc1c[nH]cc(C(=O)O)c1=N)NC(=O)C(C)(C)C 1911585262 XYPVNADPEQQLEK-UHFFFAOYSA-N 336.392 1.462 0 1 EDAF CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95866534 MCKMLPQFFKXHQY-JYJNAYRXSA-N 326.437 1.118 0 1 EDAF CN(C)C(=O)c1ncc(C(=O)NCc2ccc(F)cc2)c(O)c1O 95555461 RDSJPXACTQFSEC-UHFFFAOYSA-N 333.319 1.264 0 1 EDAF CCCCNC[C@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O 96908371 VSZHDNOFUBICHL-OCCSQVGLSA-N 337.416 1.926 0 1 EDAF Cc1cncc(C(=O)N2CC[C@H]3[C@H]2CCC(=O)N3CCN(C)C)c1 299842169 KKCWZQRDEIHOHA-CVEARBPZSA-N 330.432 1.157 0 1 EDAF O=C(Cc1ccccc1)N1C[C@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1 299842544 RODLSUMYFIKYDV-RCCFBDPRSA-N 330.428 1.320 0 1 EDAF CCCc1c(C(=O)NC(=N)N)cnn1-c1cccc2nc(O)ccc12 299854456 ZGSSUBYBTFMQJM-UHFFFAOYSA-N 338.371 1.702 0 1 EDAF NC(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930518 RCZZVYJTUYACTD-UHFFFAOYSA-N 330.369 1.117 0 1 EDAF CC[C@H]1C(=O)NCCN1C(=O)c1cc(COc2ccc(C)nc2)on1 12318838 FZLMCVDVVKOLDE-HNNXBMFYSA-N 344.371 1.308 0 1 EDAF CS(=O)(=O)c1n[nH]c(-c2cc(C(=O)N3CCCC3)ccc2F)n1 1857751597 YQXRJWLDINETOP-UHFFFAOYSA-N 338.364 1.250 0 1 EDAF Cc1ccc(C2=NN(CC(=O)NC[C@@H]3CCCO3)C(=O)CC2)cc1 220082 IFVSXVAVWKXGOL-HNNXBMFYSA-N 329.400 1.617 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2)[C@H]1O)Nc1ccccc1 2356288104 WEOBDGZLMXKDSC-OKZBNKHCSA-N 341.411 1.726 0 1 EDAF COc1ccc(CCNC[C@H](O)C(=O)Oc2ccccc2)cc1OC 25970572 KDGYZBOFDLANJL-INIZCTEOSA-N 345.395 1.802 0 1 EDAF Cc1nc2c(N(CCC(N)=O)CCc3ccccc3)ncnc2o1 55270108 SGEYMHLNQVZZLF-UHFFFAOYSA-N 325.372 1.851 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CCC[C@H]1C(=O)O 27750310 SBVCLWGIUHSDRS-ZIAGYGMSSA-N 334.372 1.194 0 1 EDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)CCc3ccncc3)[C@@H]2O1 26375871 LRIULAYVVDFWHV-WQGACYEGSA-N 346.383 1.532 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@](C)(O)CO)CO)C[C@@H](O)[C@@]21C 2356539924 GIAJQQXGPSGSCL-FPROOITNSA-N 336.472 1.884 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@@]1(O)c3ccccc3OC[C@H]1O2 14557218 KDJHEZRWCNFWGE-FZKQIMNGSA-N 344.319 1.633 0 1 EDAF biogenic O=C(NCc1ccc(F)cc1)c1nc(-c2cnccn2)nc(O)c1O 84707007 OMGOMHOFLUOENU-UHFFFAOYSA-N 341.302 1.414 0 1 EDAF CC(C)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@@H](C)N2 82207114 MNMSRNYQSFMXCT-GFCCVEGCSA-N 329.404 1.335 0 1 EDAF CCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)NC(C)C)C[C@H]21 95893973 OGQFJAWXEAJONO-INMHGKMJSA-N 331.416 1.690 0 1 EDAF CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95908207 UDNDOFJZCBESNN-OAGGEKHMSA-N 340.464 1.508 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@H](N)c3ccsc3)[nH]c12 587025238 FXCDVWPUGVMCDN-GFCCVEGCSA-N 336.442 1.923 0 1 EDAF CC[C@@H](CCCO)Sc1cnc2nnc(-n3nc(C)cc3C)nn12 1857564960 KIYKWTVEYYYWCN-LBPRGKRZSA-N 347.448 1.965 0 1 EDAF C[C@@H]1C[C@@H]2OC(=O)[C@@H](CN3CCOCC3)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12 1857618207 UVRHMRZAMUETOA-YLXFBTCYSA-N 337.460 1.684 0 1 EDAF O=C(O)CCC(=O)Nc1cc(Nc2cccc(C(=O)O)c2)ncn1 1857650083 AZNIBMXHVCPQRO-UHFFFAOYSA-N 330.300 1.722 0 1 EDAF Cn1ccnc1CN1C[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O 2356301750 XTBVTRNKPJDDJG-HNNXBMFYSA-N 339.399 1.182 0 1 EDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1N2C 2356328779 HMSYCWNYGYVPME-DISONHOPSA-N 347.411 1.473 0 1 EDAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@H](O)[C@H]1O 2356512608 ZKCJRKHDXDJFPH-UYOQYCCVSA-N 326.389 1.050 0 1 EDAF CNCC[C@]1(CNC(=N)NC)[C@H]2CC[C@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356600534 OYBFCXHYUVAVBA-BIPCEHGGSA-N 348.491 1.937 0 1 EDAF CC(=O)O[C@H]1CN(C)CC[C@@H]1c1c(O)cc(O)c2c(=O)cc(C)oc12 2356613434 LTVZFRYSQOSHSI-NHYWBVRUSA-N 347.367 1.863 0 1 EDAF O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCNCC1 72116614 RFELYXAAVCDBGJ-UHFFFAOYSA-N 334.379 1.636 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)C(C)(C)N1 40632455 OKJAXLNLCYSSQI-CHWSQXEVSA-N 347.459 1.365 0 1 EDAF CC(C)NC[C@@H](O)CN1C(=O)N/C(=C\c2ccc(Cl)cc2)C1=O 95594252 WFKRYCCBILANPH-CRMJKIRDSA-N 337.807 1.592 0 1 EDAF OC[C@H]1[C@@H](c2ccc(Br)cc2)[C@H]2CNCCCCN21 95877303 BPXIJHYHDMHCDK-ILXRZTDVSA-N 325.250 1.961 0 1 EDAF COC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95600721 FOMJFUJGXKVMFK-MELADBBJSA-N 338.335 1.195 0 3 EDAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(O)nc(N)nc2[nH]1 586881609 HKTCFXOWBOVXPS-UHFFFAOYSA-N 325.328 1.569 0 1 EDAF COc1ccccc1N1CCN(CCNC(=O)c2ccc[nH]2)CC1 13740977 QCDUWXTWVDOIDM-UHFFFAOYSA-N 328.416 1.575 0 1 EDAF C=C(C)[C@H]1CC=C2C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@H]2O 253780767 OFFWLZVJUHOBDO-ODFXYENQSA-N 348.395 1.651 0 1 EDAF CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 526812 UNBRKDKAWYKMIV-DEYYWGMASA-N 339.439 1.925 0 1 EDAF Cc1cc2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2c(N)n1 1331417 FHZDCQKFORAGKB-GHMZBOCLSA-N 334.449 1.897 0 3 EDAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCOCC2)cc1 2356382620 HJOZUGCRLFENBN-LLVKDONJSA-N 332.356 1.876 0 1 EDAF C[C@@H](C(=O)NCCN1CCCCCC1)n1ncn2cccc2c1=O 6799750 SDMGCHSKVBPVQH-AWEZNQCLSA-N 331.420 1.049 0 1 EDAF CCC[C@H](NCC(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)O 27724900 JTWNCDACYCOZMD-MROQNXINSA-N 326.393 1.074 0 1 EDAF O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCC1 61969813 OXVATOFWRAEACN-QGZVFWFLSA-N 347.434 1.965 0 3 EDAF CN(C)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1 33362342 CMCQXKWIWIGENC-UHFFFAOYSA-N 327.432 1.954 0 1 EDAF O=C1[C@@H]2CN(c3ncccc3Cl)C[C@]2(C(=O)O)CN1CC1CC1 77458365 IUDYPDHQEFHBEF-ZBEGNZNMSA-N 335.791 1.494 0 1 EDAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587118168 OEVRXFWUGRDREU-UHFFFAOYSA-N 345.306 1.630 0 1 EDAF COC(=O)c1cc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2cn1 587094045 IUYWZWIMQRHIOT-ZCFIWIBFSA-N 330.266 1.874 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586887619 IPHMWSUKMPSMGQ-HTQZYQBOSA-N 335.541 1.458 0 1 EDAF COC(=O)c1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cn1 586961673 KNKBYVDMOCICNW-ZCFIWIBFSA-N 346.372 1.676 0 1 EDAF N[C@]1(c2nc3cc(I)cnc3[nH]2)CCOC1 587248615 UZCGJEZSOSZIFC-SNVBAGLBSA-N 330.129 1.137 0 1 EDAF CN(C)C[C@@H]1CNc2nc3ccc4c(c3n2C1)C[C@H](CN(C)C)CO4 13675191 FIPRRHYNEZXZGC-KGLIPLIRSA-N 343.475 1.752 0 1 EDAF Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1 169307035 LQCUMLOMFBTKNQ-NWDGAFQWSA-N 341.419 1.704 0 1 EDAF CN1C=CN(CCCN(C)S(=O)(=O)c2ccccc2)C1=CN=O 1857535269 DBWAJWLEVZLYCW-UHFFFAOYSA-N 336.417 1.981 0 1 EDAF CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 4215704 VUEGYUOUAAVYAS-JGGQBBKZSA-N 348.472 1.276 0 1 EDAF in-man C[C@@H]1CCC(O)=C2C(=O)O[C@]34C=C[C@]5(C1=O)[C@H](O)[C@@](C)(O[C@]253)[C@H](C)C4 2356334839 ODODGFQLHOGQIL-OFNRQUQKSA-N 346.379 1.578 0 1 EDAF CN1CCC[C@H](ONC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1 52912450 FFSVFVPJUXIJLN-JTQLQIEISA-N 329.759 1.560 0 1 EDAF Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)s1 101225885 INYLJXGSWGWXFU-UHFFFAOYSA-N 337.382 1.609 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)NC3CCCC3)[C@@H](O)[C@H]2O)n1 2356488770 ZPXHINBUOPDRGE-ZFZWDLNGSA-N 349.431 1.121 0 1 EDAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@H](O)[C@@H]1O 2356512606 ZKCJRKHDXDJFPH-APVABXQLSA-N 326.389 1.050 0 1 EDAF Cn1c(=O)c2c(nc(CCSc3ccccc3)n2C)n(C)c1=O 84738723 OKOVSDBWTKQFRQ-UHFFFAOYSA-N 330.413 1.306 0 1 EDAF COC(=O)[C@]1(CO)c2[nH]c3ccccc3c2[C@@H](C)[C@]2(O)CNCC[C@H]12 40848715 VDOQDOXJVIKQNH-KLRFSYFPSA-N 344.411 1.029 0 1 EDAF O=C(O)C[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907729 VXRNUGHLEKMVAC-XHVZSJERSA-N 344.314 1.470 0 1 EDAF CCN(CCO)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95580251 ZEBYAUVRHKMQPR-UHFFFAOYSA-N 327.348 1.090 0 1 EDAF CC(=O)N1N=C(c2ccco2)O[C@@H]1C(=O)N(C)CCc1ccccc1 299852007 LWMVASYJQFKYJP-GOSISDBHSA-N 341.367 1.847 0 1 EDAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(O)nc(O)nc3[nH]1)C2 587247813 ZCURRYOMKIFKSD-MRXNPFEDSA-N 327.344 1.116 0 1 EDAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(O)nc(O)nc2[nH]1 587175629 VKQMDNGWEWTWRR-VIFPVBQESA-N 328.307 1.627 0 1 EDAF NC[C@@H]1OB(O)c2c(OCc3ccccc3)ccc(Br)c21 1772618651 QIAQJVHXBKEMNL-ZDUSSCGKSA-N 348.005 1.746 0 1 EDAF COc1cccc(C[C@]2(CO)CCCN(S(=O)(=O)N(C)C)C2)c1 13545281 JKUPUZOLBKJLAZ-MRXNPFEDSA-N 342.461 1.119 0 3 EDAF CC(=O)N[C@H]1CCN(C(=O)[C@@]2(C)CON=C2c2ccc(Cl)cc2)C1 768762 NVJVEISMOFJAQL-YOEHRIQHSA-N 349.818 1.818 0 1 EDAF CCN1CCN2[C@H](C1)CN(C(=O)NCc1ccccc1)CC2(C)C 2356302874 HSTLHISDCFVMGA-QGZVFWFLSA-N 330.476 1.997 0 1 EDAF N[C@H](CCC1=CN2CCCC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 2356622394 FCKFWNBMOKKZJC-YIYPIFLZSA-N 335.404 1.235 0 1 EDAF O=C(O)c1cn([C@H]2C[C@@H]2F)c2cc(N3CCNCC3)c(F)cc2c1=O 27088780 SOIYLVIADLPREH-WFASDCNBSA-N 349.337 1.531 0 1 EDAF COc1cccc(N2CCN(CCN3CCN(C(C)C)CC3)C2=O)c1 43015315 RBSYHARPLIHIDB-UHFFFAOYSA-N 346.475 1.963 0 1 EDAF N[C@@H](CNC(=O)c1cc2c(Br)cccc2[nH]1)C(=O)O 42920635 FCFLRBRNNOEQMR-QMMMGPOBSA-N 326.150 1.072 0 1 EDAF O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3ccnn3)cc1c2=O 1911582309 WKUCZEJPWUVYSN-UHFFFAOYSA-N 347.309 1.709 0 1 EDAF NS(=O)(=O)NCCCCCC(=O)Nc1cnc2ccccc2c1 40404130 HIRQWWZRMZTUFZ-UHFFFAOYSA-N 336.417 1.527 0 1 EDAF in-vivo O=C1C[C@H](CCCO)C[C@@H]2[C@H]3CCCN4CCC[C@@H]([C@@H]34)[C@H](CO)N12 85510702 FUKBEETUNBVJIO-CWZSCHFWSA-N 336.476 1.231 0 1 EDAF biogenic,in-vitro C/C=C/C(=O)O[C@@H]1/C=C\[C@H](O)[C@H](OC(C)=O)CCC(=O)O[C@@H]1C 43509876 GXBAKQFLYWSOJH-ZCNJLVCDSA-N 326.345 1.049 0 1 EDAF CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC1=O 95563129 WWJBNTAMIRTGME-GJZGRUSLSA-N 347.415 1.332 0 1 EDAF O=C(O)c1ccc(C=c2nc(O)c(=Cc3ccccc3)nc2O)cc1 253930051 WKWLLYSUFURGFN-UHFFFAOYSA-N 334.331 1.244 0 1 EDAF Cc1nn(CC(=O)N(C)C[C@H]2CCCNC2)c(=O)c2ccccc12 621430382 SPTVCNXBKWCTAL-AWEZNQCLSA-N 328.416 1.163 0 1 EDAF CCOC(=O)CO[C@@H]1CCN(C(C)=O)CC(=O)N(C)c2ccccc21 299867540 QFYXUPNUEZQWPD-MRXNPFEDSA-N 348.399 1.522 0 1 EDAF Cn1cc(CN2CC[C@H]3[C@@H]2CCN3C(=O)Cc2cccc(F)c2)cn1 299841941 FIMVMAWJKLDVFB-ROUUACIJSA-N 342.418 1.977 0 1 EDAF CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1C(=O)c1cncs1 299850420 DTQXOFFGBCQLIV-VIFPVBQESA-N 340.430 1.637 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2ccc(I)cc2[nH]1 586892758 VTHPQGNMBKJOGV-ZETCQYMHSA-N 346.124 1.546 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccc(F)c(Br)c3[nH]2)[C@@H]1C(=O)O 587970533 JSHBYRSPOJTBPK-BQBZGAKWSA-N 343.108 1.963 0 1 EDAF O=C(O)CCc1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O 587945161 ILXGKNKJLTYEIQ-UHFFFAOYSA-N 332.291 1.830 0 1 EDAF COc1ccc([C@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587402417 CNWHTXJKERVROO-SFHVURJKSA-N 329.352 1.757 0 1 EDAF CC[C@H](C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587956497 RVMFKOVBOVTGNW-ZDUSSCGKSA-N 330.432 1.827 0 1 EDAF Cc1cc2c(cc1O)[C@](C)(c1ccc(C(=O)O)[nH]1)N[C@H](C(=O)O)C2 963491930 OEYJKTDFGXJJKA-YVEFUNNKSA-N 330.340 1.589 0 1 EDAF Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCCN1CCCC1)O2 5069917 VJGNPZVCXPLWQO-MRXNPFEDSA-N 331.416 1.687 0 3 EDAF aggregator O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 150338653 HQADHCKFOJNBQO-WVATUKLVSA-N 328.343 1.961 0 1 EDAF NC(=O)C1=CN(Cc2ccccc2)C=C(C(N)=O)C1c1nccs1 1857567912 KKLBZRLJOXOGBT-UHFFFAOYSA-N 340.408 1.481 0 1 EDAF CC1CCN(c2nc(-c3nc(S(C)(=O)=O)n[nH]3)cs2)CC1 1857638666 KRJKFAXTZKOABU-UHFFFAOYSA-N 327.435 1.568 0 1 EDAF COc1cccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)c1 53314784 GMTDNIDLALXGFK-UHFFFAOYSA-N 325.376 1.515 0 1 EDAF O[C@H]1[C@H](n2cnc3ccccc32)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCCC1 2356441945 JHTXLZDDZDAEOJ-ICUGJSFKSA-N 329.400 1.594 0 1 EDAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O 61902195 LNXNZGUDTNOANV-GOSISDBHSA-N 329.400 1.935 0 3 EDAF CC[C@@H]1NC(=O)c2cccnc2-n2c1nc1ccc(OC)cc1c2=O 61921398 GYTRPYAVSZPEBH-ZDUSSCGKSA-N 336.351 1.984 0 3 EDAF COC(=O)c1cc(C=CN2CCC[C@@H]2C(=O)OC)cc(C(=O)OC)n1 2356581411 VSCYQUYVNMWCJZ-CQSZACIVSA-N 348.355 1.263 0 1 EDAF Oc1ccc([C@H](O)[C@@H]2OC[C@H](O)[C@H]2c2ccc(O)c(O)c2)cc1O 14589340 OVFIRUOQFSGCID-VVLHAWIVSA-N 334.324 1.086 0 1 EDAF biogenic CCC[C@@H]1O[C@H](CC(=O)O)C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O 15217864 RJPAAOHQLUUTRQ-MMLQSBIBSA-N 346.335 1.711 0 1 EDAF biogenic COc1c(O)ccc2c1OC[C@@]1(O)c3cc4c(cc3O[C@@H]21)OCO4 14648528 MWQPAELXDZZOEN-DLBZAZTESA-N 330.292 1.843 0 1 EDAF biogenic Cc1ccc(-n2cnc3c(sc4[nH]c(=O)nc(N)c43)c2=O)cc1 49070492 ORHYLNXULCSECE-UHFFFAOYSA-N 325.353 1.574 0 1 EDAF CCCCNC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)NCCCC)CO[C@H]12 45389434 KFJGIBINELGQIA-XJFOESAGSA-N 344.408 1.574 0 1 EDAF CC(=O)O[C@H]1[C@H](OC(C)=O)C=CC[C@@]1(O)OC(=O)c1ccccc1 238782051 MHUXMRZLKRYBKX-HLLBOEOZSA-N 334.324 1.355 0 1 EDAF CCCNC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2 299882478 PUQVVVLXUHBEAI-WWNBULGVSA-N 340.423 1.803 0 1 EDAF C[C@@H](C(=O)N1CCN(c2cccc(F)c2)CC1)N1C(=O)C[C@@H](C)C1=O 653780428 ANXXTGNQYVZWFD-OLZOCXBDSA-N 347.390 1.258 0 1 EDAF O=CNc1ccccc1-c1nc2nc(O)nc(O)c2cc1CC(=O)O 587553778 HIWMMNVYBGXEOM-UHFFFAOYSA-N 340.295 1.298 0 1 EDAF N=c1[nH]cc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)nc-2[nH]1 587119856 IZBXHEREUQJUBX-UHFFFAOYSA-N 337.309 1.859 0 1 EDAF O=C1Nc2ccccc2[C@]12CCc1nc3nc(O)nc(O)c3cc1C2 587556587 WVFNGFXWRZNSLT-GOSISDBHSA-N 334.335 1.815 0 1 EDAF Cc1nc(N(C)C)ncc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587195920 OMPHUYIHNZPWFN-UHFFFAOYSA-N 332.389 1.042 0 1 EDAF CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21 141773924 TVCYLBQVKJBKGA-GMXVVIOVSA-N 341.415 1.459 0 1 EDAF CCN1CCC[C@@H]1CC(=O)Nc1cc(S(N)(=O)=O)ccc1OC 5518903 VJIIYEHOXLPKBX-LLVKDONJSA-N 341.433 1.156 0 1 EDAF in-man Nn1c(S)nnc1CCCCCCCCc1nnc(S)n1N 5975468 ZTMZPCQFOPVJLI-UHFFFAOYSA-N 342.498 1.000 0 1 EDAF CS(=O)(=O)c1ccc2c(c1)nc1n2[C@H](CNC(=O)C2CC2)COC1 2356465280 MJYYNSNUDKSJKK-LLVKDONJSA-N 349.412 1.037 0 1 EDAF COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cncnc21 4238228 OMDWIOZOKLSURD-UHFFFAOYSA-N 335.367 1.992 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)Nc1nccs1 4597958 FQZTUZUDFHNJDI-NIFPGPBJSA-N 331.397 1.669 0 1 EDAF COc1ccc2[nH]c(=O)n(C(=O)OC3C[C@H]4CC[C@H](C3)N4C)c2c1 100057216 HKBNGEJJECJLOW-GHMZBOCLSA-N 331.372 1.948 0 1 EDAF in-vitro CSc1ccc2nc3cc(C(=O)Nc4nnn[nH]4)nn3c(O)c2c1 27860053 SFGDDQWTEYCKEC-UHFFFAOYSA-N 342.344 1.075 0 1 EDAF CC=C(C)C(=O)O[C@H]1CCN2CC=C(COC(=O)C(=CC)CO)[C@H]12 2356556577 GOENJWUGVSLZDQ-JKSUJKDBSA-N 335.400 1.361 0 1 EDAF CC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H](C(C)=O)C(=O)C[C@]1(C)O 33932259 UWRTXWUTHVBBAA-OWSLCNJRSA-N 332.352 1.633 0 1 EDAF NCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1 8298298 RWCOGXDDVNNVRE-XYPHTWIQSA-N 340.431 1.086 0 1 EDAF biogenic Cn1ncc2c(NC[C@@H]3CCS(=O)(=O)C3)nc(C3CCCC3)nc21 72426270 VBSMEVBTNFYBAB-NSHDSACASA-N 349.460 1.868 0 1 EDAF CCOCc1nc2c(N)nc3ccccc3c2n1CCOCCN 38607470 KSUPHFQGJASHRU-UHFFFAOYSA-N 329.404 1.679 0 1 EDAF C=CC(=O)N[C@@H]1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1 1911583743 RESKELIYOIZFRG-GFCCVEGCSA-N 326.400 1.765 0 1 EDAF COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](C)CN2 82212098 UXXMMURBOVRMTO-SNVBAGLBSA-N 338.408 1.018 0 1 EDAF CN1CCN([C@H]2CCN(c3nc4ccc(O)c(C=O)c4s3)C2)CC1 199612565 FKIFGYYVOWKXND-LBPRGKRZSA-N 346.456 1.641 0 1 EDAF C[C@@]12CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@H](O)[C@]13C=C(CO)[C@H](CC[C@@H]21)C3 238783782 HCTUZNMZWMKOBW-XTSCITRTSA-N 336.472 1.862 0 1 EDAF COCCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 149950244 BTISYLVPHUYZBS-INIZCTEOSA-N 330.388 1.906 0 1 EDAF CC(=O)Nc1cccc2c1O[C@@H](CN(C)C(C)=O)[C@@H](C)CN(C)C2=O 95661323 DUECHKFPKCDVDJ-ZBEGNZNMSA-N 347.415 1.592 0 1 EDAF O=C(N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12)c1cscn1 96092190 VJLNMQRFZNDXDS-RAIGVLPGSA-N 331.401 1.099 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@@H]3[C@H]4C[C@H](C(=O)O)[C@@H]([C@H](C2)N13)N4C 254014303 VOUMVHRRAVBACH-HRFNJZPTSA-N 330.384 1.106 0 3 EDAF Nc1nc(N2CCN3CCCC[C@H]3C2)nc2nc(-c3ccco3)nn12 261075970 AXRFXIIGLMCJFC-NSHDSACASA-N 340.391 1.036 0 1 EDAF Cc1oncc1C(=O)N1CC[C@H]2[C@@H](C[C@H](CN(C)C)N2CC2CC2)C1 299843778 XZMMSSKMWLSBTB-JZXOWHBKSA-N 346.475 1.860 0 1 EDAF CC(=O)N[C@@H](C)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O 473097855 CULKNUTUSOCSAB-VBNZEHGJSA-N 329.400 1.155 0 1 EDAF Cc1nc(CO[C@H]2CN(C(=O)c3ccc[nH]3)[C@H]3COC[C@@H]23)cs1 299842262 FCVGSQXBAYFFKG-SNPRPXQTSA-N 333.413 1.836 0 1 EDAF COC(=O)[C@H]1CC(OC)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440227 BLKTVVJAUYFQJD-SNUQEOBHSA-N 330.336 1.905 0 1 EDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(N)c(N)cc2[nH]1 586958346 ITLLSPJAPNIBRS-OAHLLOKOSA-N 347.400 1.196 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2c(O)nc(O)nc2[nH]1)C(C)C 586932115 AQPKKJCZRDUHOK-MRVPVSSYSA-N 343.409 1.181 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(N)c(N)cc2[nH]1 586958341 ITLLSPJAPNIBRS-HNNXBMFYSA-N 347.400 1.196 0 1 EDAF CN1CC(=O)[C@]2(C=C1CN)c1ccsc1CCN2Cc1ccco1 962703638 CQRFKPPSBFLIHK-SFHVURJKSA-N 343.452 1.952 0 1 EDAF CCOCC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650136 AMSLPJFEACTIPG-HKUYNNGSSA-N 333.428 1.938 0 1 EDAF COC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 206064661 OBFRSDMTEVVPPI-OXXUSNJHSA-N 346.427 1.175 0 3 EDAF CC(C)[C@H](N[C@H](c1ncc[nH]1)c1nnnn1C1CCCCC1)C(=O)O 1857534559 HKQICVRFEBRMGT-QWHCGFSZSA-N 347.423 1.690 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCCC1=CCCCC1 224690 GOAMFDINFKIMQQ-ULAZLLGUSA-N 328.412 1.800 0 1 EDAF Cc1ccc2c(c1)N([C@@H](C)C(=O)NCc1ccccn1)C(=O)CO2 423173 ILGPUZAZJFUNIM-ZDUSSCGKSA-N 325.368 1.820 0 3 EDAF COc1ccc(OC)c(C=CC(=O)n2cnc3c(N)ncnc32)c1 2356427526 CZTARWGZLPMADW-UHFFFAOYSA-N 325.328 1.779 0 1 EDAF COc1ccc(-c2n[nH]cc2CN2CCN(C)C(=O)[C@@H]2C)c(OC)c1 55099692 GMYLNCZNKGOXSL-LBPRGKRZSA-N 344.415 1.756 0 1 EDAF COc1ccc([C@H]2SCC(=O)N2NC(=O)c2ccncc2)cc1O 103276565 DORWVVXPICZUIT-MRXNPFEDSA-N 345.380 1.715 0 1 EDAF CO[C@@](C(=O)NCc1cc(=O)[nH]cn1)(c1ccccc1)C(F)(F)F 23337195 YPPBKEOQYSFKGX-CQSZACIVSA-N 341.289 1.490 0 1 EDAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@H](O)O[C@H](C)C3 2356793707 HMEVTIABBNMIHI-ADNUTGFCSA-N 336.296 1.246 0 1 EDAF CC(=O)c1cc(C[C@@H]2CNCC[C@@H]2CC(=O)NCc2ccco2)no1 2356852694 QSNCQXRCHPNYPJ-ZIAGYGMSSA-N 345.399 1.945 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(N3O[C@H]4C=C[C@@H]3CC4)cc2)C(=O)O1 40743197 YZPWBONBTJOWMC-IKGGRYGDSA-N 343.383 1.987 0 1 EDAF CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 42922344 YXEJQPFFXDOKCX-MOPGFXCFSA-N 340.423 1.847 0 1 EDAF Cn1ccnc1CN1CCN2C[C@H](OCc3ccccc3)C[C@@H]2C1 299841745 ATLXGAVPVVHQNV-QZTJIDSGSA-N 326.444 1.895 0 1 EDAF Nc1cccc(Br)c1-n1c(O)cc(CC(=O)O)c1O 587937655 URYTXVDNKFQHHI-UHFFFAOYSA-N 327.134 1.860 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CCNC[C@H]1C(=O)OC)CC2=O 587483850 MORIHKUXPIOGII-SCLBCKFNSA-N 333.384 1.831 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc3cn[nH]c3cc2[nH]1 587205075 WZLFQJMLPVKLAE-CYBMUJFWSA-N 328.376 1.518 0 1 EDAF COC(=O)c1coc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963471014 MLUWIJAYYRBXPP-UGSOOPFHSA-N 345.351 1.943 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@@H](C2C=CN(C)C=C2)N1 1772599585 OPEZMGCSPANPJI-INIZCTEOSA-N 332.429 1.520 0 1 EDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CCCC2)C1 1772623982 JMQCMAJMXFBXRL-BETUJISGSA-N 349.460 1.598 0 1 EDAF CC(C)C(=O)N1Cc2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)c2C1 14949180 CWIFGWDXAMILHS-UHFFFAOYSA-N 342.355 1.889 0 1 EDAF COc1cc([C@@]2(O)c3ccccc3C3=NCCN32)cc(OC)c1OC 1861990 OOCXBILTCDDTIT-LJQANCHMSA-N 340.379 1.982 0 1 EDAF CC(C)(C)C(=O)N1CC[C@H](CC(=O)O)[C@@H](CCN2CCNCC2)C1 2356314409 IDBBZDPUXCAXKP-CABCVRRESA-N 339.480 1.267 0 1 EDAF CSC(=N)c1ccc(S[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1 3979241 DQUABGVSUXIRGE-XZUYRWCXSA-N 331.484 1.623 0 1 EDAF Nc1cc(N)nc(SCc2nnnn2-c2ccc(Cl)cc2)n1 4126240 RSRRLCQEWRVEJX-UHFFFAOYSA-N 334.796 1.562 0 3 EDAF CCc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1 103695779 SPDFRMLTPJHMEN-UHFFFAOYSA-N 333.373 1.089 0 3 EDAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O)[C@H](O)[C@@H](C)O 2356511955 ROTIYIHXOAYCEN-JUMMYDSDSA-N 339.476 1.217 0 1 EDAF N=C(N)c1ccc(N2CCN(c3ccc(CC(=O)O)cc3)CC2)cc1 29311126 AJBSHSRIWWDZPK-UHFFFAOYSA-N 338.411 1.924 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCC2CCCCC2)n1 2356658419 RNQLCDUUPDEFFL-MANSERQUSA-N 333.476 1.855 0 1 EDAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@H]1[C@H]4C(=O)OC 2356689107 YCKYNHMNVMJPAX-KWLVRGKZSA-N 340.423 1.882 0 1 EDAF CC(C)S(=O)(=O)NCCCCCCCNS(=O)(=O)C(C)C 34021235 LIMYKOPCOXOSMN-UHFFFAOYSA-N 342.527 1.593 0 1 EDAF COc1cc2c(cc1OC)[C@@H](C1CCCC1)N(S(N)(=O)=O)CC2 49070750 USTNFAJVFHIJIS-MRXNPFEDSA-N 340.445 1.997 0 1 EDAF COc1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 195467892 DHLPRWUWXNNMRZ-SKNMWMDOSA-N 340.379 1.831 0 1 EDAF CC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 95576087 LFXRTFFVHPQKMN-UHFFFAOYSA-N 345.447 1.613 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)CC(F)(F)F 618014898 LDVDDNQZOQQNCP-KWBADKCTSA-N 344.337 1.215 0 1 EDAF COc1cc(C=O)ccc1OC(=O)COC(=O)c1cc(O)cc(O)c1 473096470 ZFIXBWJVPRHSGL-UHFFFAOYSA-N 346.291 1.681 0 1 EDAF Cc1cnc(C(=O)NN2C(=O)CS[C@@H]2c2ccc(O)cc2)cn1 653918459 BJTDVQCSCHFGSW-OAHLLOKOSA-N 330.369 1.410 0 1 EDAF CCCc1c(O)ccc2c1O[C@@]1(CCNC[C@H]1C(=O)OC)CC2=O 587483854 MORIHKUXPIOGII-UGSOOPFHSA-N 333.384 1.831 0 1 EDAF CCOC(=O)[C@@H](c1cccnc1)c1ccc2c(O)nc(O)nc2n1 587556246 UWNQTXYTMNGQOA-LBPRGKRZSA-N 326.312 1.526 0 1 EDAF CC(=O)N1CCC(N2CC[C@H](CO)N(C)c3nc(C)ccc3C2)CC1 2356391082 PPENZFZBDJSDHV-GOSISDBHSA-N 346.475 1.404 0 1 EDAF Cc1ccc(S[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1 26172974 ADXWQPFQSDKRMV-RBSFLKMASA-N 348.424 1.594 0 1 EDAF COc1cnc(C(=O)Nc2cccc([C@]3(C)COCC(N)=N3)c2)cn1 113656118 USQWUZBMLRCKEY-KRWDZBQOSA-N 341.371 1.340 0 1 EDAF CC1(C)CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 72124857 QCAJXKHUNUTIHB-UHFFFAOYSA-N 347.390 1.259 0 1 EDAF CC(C)(C)c1cccc2ncn(CC(=O)C[C@H]3NCC[C@@H]3O)c(=O)c12 43118432 YZZRZFSRYCRSLG-CVEARBPZSA-N 343.427 1.376 0 1 EDAF Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3ccccn3)cn2)o1 198781801 XUDZHDYKIGYOHG-UHFFFAOYSA-N 332.341 1.669 0 1 EDAF CCCCNC[C@@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O 96908428 BMUUGSYYMGPRQP-CHWSQXEVSA-N 337.416 1.926 0 1 EDAF O=c1scc(O)n1CCCCN1CCN(c2ccccn2)CC1 90135517 GEASSBFJSTWXEZ-UHFFFAOYSA-N 334.445 1.613 0 1 EDAF O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(F)cc21 299864377 MIVGREAUZWTPTI-UHFFFAOYSA-N 330.271 1.698 0 1 EDAF Cc1ccc(CN2C[C@H]3OCC[C@@H]3[C@H](C(=O)N3CCCCO3)C2)o1 299842922 KGKKXXNHQFIHHA-BRWVUGGUSA-N 334.416 1.979 0 1 EDAF CC1=C(c2ccc3nc(C[S@@](=O)CC4CC4)[nH]c3c2)NNC(=O)C1 586957926 AWHRZNCNJLQDNV-DEOSSOPVSA-N 344.440 1.977 0 1 EDAF COC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OC)c2nc3cccc4c3c(c21)CC4 587212666 CCIXOIAOVVBICR-BDJLRTHQSA-N 339.347 1.819 0 1 EDAF CCOC(=O)C1(CCc2ccccc2)CCN(C[C@@H](O)CO)CC1 12205844 XZAJJGHJBXOSJW-QGZVFWFLSA-N 335.444 1.618 0 3 EDAF O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(F)cc1 169293440 YBHZCCDSCAEROQ-JKRUQDRFSA-N 333.315 1.505 0 1 EDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)NCC(C)(C)CO 771055 YXKYWPSYAIYPQD-GOSISDBHSA-N 334.416 1.961 0 1 EDAF O=c1n(C2=NCCS2)c2cccnc2n1-c1ccc2c(c1)OCO2 139091782 OFKJKOHFOYNGEB-UHFFFAOYSA-N 340.364 1.867 0 1 EDAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncccc2C(=O)N(C)C[C@H]1C 95661929 KVVNGZACTYFDQU-OCCSQVGLSA-N 334.420 1.601 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(C)cc(Br)c2[nH]1 586942534 MEAJSNKLKMXQHL-UHFFFAOYSA-N 333.211 1.188 0 1 EDAF CCOC(=O)Cc1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587969882 AYQIZDWVLIPKMN-XYYAHUGASA-N 332.312 1.167 0 1 EDAF CN1C(=O)C[C@@H]2CN[C@@H](c3cnc(S)nc3N)c3cccc1c32 963034210 QVMASLGMFDYNQN-XLKFXECMSA-N 327.413 1.490 0 1 EDAF COc1ccc(Cl)c2c1CCN[C@]2(C)c1[nH]c(C)nc1C(N)=O 963269646 LJTNFZUCGUQCBM-INIZCTEOSA-N 334.807 1.888 0 1 EDAF CC(=O)NCCc1c(Br)[nH]c2ccc(OCCO)cc12 136716154 WNRFVCHGXYUFGY-UHFFFAOYSA-N 341.205 1.980 0 1 EDAF CCCCCn1c(=O)n(CC(=O)NC2CC2)c(=O)c2ccccc21 1772639647 VOMLCGJTCUTBOM-UHFFFAOYSA-N 329.400 1.632 0 1 EDAF CC(C)(C)OC(=O)N(O)[C@@H]1C=C[C@H](n2cnc3c(N)ncnc32)C1 5579314 XPIJRPPOKSIAMW-VHSXEESVSA-N 332.364 1.904 0 1 EDAF Cc1ccnc2nc(C(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)nn12 12697715 ASTQQJXQOZDFNY-RTXFEEFZSA-N 345.403 1.530 0 1 EDAF C[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13147444 OOCQXOJFFJJXLF-SSYGJKRZSA-N 326.356 1.356 0 1 EDAF c1ccc(-c2nn3cnnc3s2)c(OCCN2CCOCC2)c1 1857588049 IOEVDWRJZKTXQM-UHFFFAOYSA-N 331.401 1.564 0 1 EDAF CN1CCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1 1857772675 KLQPRENFRAPFCE-UHFFFAOYSA-N 338.429 1.522 0 1 EDAF OC(Cn1cncn1)(Cn1cncn1)c1ccc(C(F)(F)F)cc1 13247 YCCSNBCGZMAPCV-UHFFFAOYSA-N 338.293 1.476 0 1 EDAF CC=C[C@H](O)C[C@H](O)[C@H](O)C=C[C@H](O)CCCCCCCC(=O)O 2356329011 POZILVSYXIGOPV-TWMKSMIVSA-N 344.448 1.768 0 1 EDAF CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccco2)o1 4585633 RAFXSZJUNOBXES-UHFFFAOYSA-N 333.325 1.985 0 3 EDAF COc1ccc(-c2cn3c(n2)CO[C@H](CNS(C)(=O)=O)C3)cc1 2356434476 SYMNJCIJJWTBCW-CYBMUJFWSA-N 337.401 1.007 0 1 EDAF COc1ccc(CCNC[C@@H](O)COc2ccc(O)c(CO)c2)cc1 26376223 PQGPALNUBOGKQY-MRXNPFEDSA-N 347.411 1.465 0 1 EDAF CCCc1cc(=O)[nH]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2)n1 66258276 UBWAITCGAXTXBG-HNNXBMFYSA-N 339.399 1.707 0 1 EDAF CC(C)C[C@H](C(=O)O)N(C)C(=O)[C@H](NC(=O)[C@H](O)C(C)C)C(C)C 2356617207 UKOYQMONAWKXIF-MGPQQGTHSA-N 344.452 1.102 0 1 EDAF CCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@@H](C)[C@@]12C 2356643247 LUXCPKCHXRKQAY-MDHFKCKXSA-N 334.368 1.815 0 1 EDAF C[C@H](O)CN(C[C@@H](C)O)C[C@@H](O)COc1cccc2ccccc12 28763558 MTYUQXAZBSKVAX-HLLBOEOZSA-N 333.428 1.643 0 1 EDAF CC(=O)OC[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 73198267 NHENFJHIBRLHCR-SSDOTTSWSA-N 331.781 1.351 0 1 EDAF COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1 34145542 PUMABSAJYALIBO-UHFFFAOYSA-N 334.353 1.827 0 1 EDAF CCCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84722914 FROIHLVJACUFOI-WQLSENKSSA-N 347.419 1.583 0 1 EDAF CCc1nc(C)c(C(=O)N[C@H](C2CCNCC2)C2CC(O)C2)s1 230567592 YWHUMHIVKRMXRW-SSDMNJCBSA-N 337.489 1.883 0 1 EDAF O=C1C=CC[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/c2ccccc2)O1 257522362 QJVWVKROYUAXBN-PZMJLFFYSA-N 332.396 1.825 0 1 EDAF CCOC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(OC)cc2n1O 377845669 WTBJQAOLCIELFO-UHFFFAOYSA-N 333.242 1.997 0 1 EDAF CCCS(=O)(=O)N1C[C@H]2OCCN(Cc3cccs3)C[C@@H]2C1 299842278 FKOTYJPZBZOSPO-UKRRQHHQSA-N 344.502 1.621 0 1 EDAF Cc1nc2ccc(O)c3c2c(c1C[C@H](N)C(N)=O)-c1ccccc1C3=O 586988098 YPQZMGWSQSMJKF-ZDUSSCGKSA-N 347.374 1.815 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c[nH]c(=N)[nH]c-3n2)cc1 586940720 DITBJKJQUJWQDA-SREVYHEPSA-N 344.400 1.116 0 1 EDAF COc1cccc(OCc2cc(C(=O)N3CC[C@@H](N(C)C)C3)n[nH]2)c1 11664683 YEQYCFLSPOWDCD-CQSZACIVSA-N 344.415 1.773 0 1 EDAF O=C(CN1CCN(Cc2ccccc2F)C1=O)NC[C@H]1CCCO1 428431 VLVCDAQOEBKVLO-CQSZACIVSA-N 335.379 1.359 0 3 EDAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C 100771521 FRQMNJFBOJQRAQ-HCKLTZECSA-N 337.416 1.580 0 1 EDAF endogenous,in-man CC1(C)C[C@H]1C(=O)N/C(=C\CCCCCSCC(N)=O)C(=O)O 26021915 GMTIJFPBZMNNII-ZWIPKHHJSA-N 342.461 1.896 0 1 EDAF CCCN1CCCC[C@@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 26145498 KZZFMXYVCYHGHL-GFCCVEGCSA-N 331.420 1.961 0 1 EDAF O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)ccc2c1=O 103280588 FHICEXJSOWAOJI-UHFFFAOYSA-N 327.384 1.834 0 1 EDAF CC(=O)[C@@]12CC[C@H]3[C@@H](CO[C@@]34c3c(O)ccc(O)c3C(=O)[C@H]41)[C@H]2O 2356806553 AGUVWXMXJZLVKP-BMGMWVLASA-N 330.336 1.112 0 1 EDAF CS(=O)(=O)N1CC[C@H]([C@@H]2Cc3[nH]c(=O)c4ccccc4c3CO2)C1 210438296 VEQPFKCEWHLXQF-ZBEGNZNMSA-N 348.424 1.251 0 1 EDAF O=c1nc(O)c2cc[nH]c2n1CCCCCCCCP(=O)(O)O 84595513 ZPGUISHAYBHGIL-UHFFFAOYSA-N 343.320 1.949 0 1 EDAF CC(C)OCCCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618014748 IUPMIJFOVJOTNO-GRDNDAEWSA-N 348.447 1.126 0 1 EDAF CC(=O)N1N=C(c2ccco2)O[C@@H]1C(=O)NCCc1ccc(F)cc1 299851990 LTEMPCIDJJAVTQ-QGZVFWFLSA-N 345.330 1.644 0 1 EDAF CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)nc2)nc(C2CC2)n1 653775389 AUONGMOFXLXTMZ-VIKVFOODSA-N 336.399 1.585 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1 586931815 KYEQKWNFDSAESK-UHFFFAOYSA-N 337.323 1.895 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc([C@H]4CCC(=O)N4)c3)cnc21 1772649612 GZCRPFSQECFJRB-OAHLLOKOSA-N 337.383 1.926 0 1 EDAF O=C(c1ccc(NC2=NCCN2)cc1)c1cccc(NC2=NCCN2)c1 169332288 PCXZEHDKICEJSN-UHFFFAOYSA-N 348.410 1.660 0 1 EDAF O=C1NC(=O)[C@@H](Cc2ccc(OCCNc3ncccn3)cc2)S1 27319025 BZYJVHSYHURRND-CYBMUJFWSA-N 344.396 1.862 0 1 EDAF CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc2)cc1 3818668 WLMFPXUSQPGDOC-PXAZEXFGSA-N 341.411 1.867 0 1 EDAF CCCc1cc(N2CCN(C)CC2)nc2sc(C(N)=O)c(N)c12 3928166 XSVMYNXJLLCOBL-UHFFFAOYSA-N 333.461 1.682 0 1 EDAF Cc1ccc2nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc(=O)n2c1 4503716 NCMDSAPAULPKIS-RYUDHWBXSA-N 348.428 1.126 0 3 EDAF O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2nnn[nH]2)cc1 27186991 GXFTZHPIQVUUCE-UHFFFAOYSA-N 333.315 1.299 0 1 EDAF CO[C@@H]1C[C@H]2[C@@H]3[C@@H](OC[C@@]3(O)C[C@H]2OC(=O)c2ccc(O)cc2)O1 2356654284 ZRJKDRVMRNEAPD-SGAAXARDSA-N 336.340 1.034 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3cc(C)nn3C)nc2n(CCC)c1=O 36190433 JAQTXCMQCRGJTP-UHFFFAOYSA-N 330.392 1.415 0 1 EDAF C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960111 ICHNWKCNPXYDRV-UTHRFFRBSA-N 334.409 1.036 0 1 EDAF in-vitro COc1ccc2c(OC)c3c(nc2c1OC)O[C@H](C(C)(C)O)[C@H]3O 14611886 UFSDNXBDTQSQFM-WFASDCNBSA-N 335.356 1.826 0 1 EDAF biogenic CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 71330281 NOAWVMJDSNKUAH-LLVKDONJSA-N 339.403 1.800 0 1 EDAF C[S@](=O)c1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1 34647226 FAKZUQQMPVIABM-JOCHJYFZSA-N 347.421 1.384 0 1 EDAF COc1cc2c3c(c1OC)C1=CC[C@@H](O)C[C@@H](O)[C@@H](O1)[C@@H]3NCC2 197426649 UPEXXQNYQJJGAY-LMCLETFFSA-N 333.384 1.146 0 1 EDAF COc1cc(O)c2c(c1O)[C@H]1O[C@H](O)[C@@H]3CC[C@H](O)[C@@]1(C)[C@@H]3C2=O 238767768 CWJBPZHDTQOUMZ-CJHXGYTJSA-N 336.340 1.086 0 1 EDAF O=C1N[C@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccccc1 25410265 RHLSZAXIMRGIRL-LSDHHAIUSA-N 327.384 1.903 0 1 EDAF biogenic CC1=CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](CS(=O)(=O)O)C(=O)O[C@@H]3[C@@H]12 95918825 MXDYUQKBEOVZSA-DMLGPZFASA-N 330.402 1.159 0 1 EDAF biogenic,in-vitro COC(=O)c1cc(Cl)c2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1 587970679 MMAREOPNSWMLHX-AYMMMOKOSA-N 338.703 1.502 0 1 EDAF O=S(=O)(/C=C\c1nc2c(O)nc(S)nc2[nH]1)c1ccccc1 586924021 FCNSVTDUTHNWPL-SREVYHEPSA-N 334.382 1.792 0 1 EDAF CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@]21NCCc2c(C)ccnc21 963087778 MJHMDCYNYZEQLU-BOSXTWCSSA-N 343.471 1.930 0 1 EDAF COc1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)n1 1772631563 FFQXVWCDSUWPDY-UHFFFAOYSA-N 339.355 1.554 0 1 EDAF CCCOC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650128 QPIZHRBMFQDNIZ-HKUYNNGSSA-N 333.428 1.938 0 1 EDAF C[C@@]12CC[C@H]3[C@@](CC1=O)(C2)[C@@H](C(=O)O)[C@@H]1[C@]2(C)C(=O)O[C@]31CC[C@@H]2O 15256667 SANQKZPKBHPOLZ-JACRVBQNSA-N 348.395 1.539 0 1 EDAF COc1ccc(OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 150244764 QJQUZGMFGHOPSH-SKNMWMDOSA-N 341.363 1.798 0 1 EDAF O=C1C=C[C@@H]2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@@H]25)C[C@@H]3CCO 2356377755 KZKMFUPXPDGVQB-NLTOGTTOSA-N 336.435 1.932 0 1 EDAF OCCOCn1cnc2c(O)n3cc(-c4ccc(O)cc4)nc3nc21 3626346 ZQNQBJXSUHSRCW-UHFFFAOYSA-N 341.327 1.124 0 1 EDAF CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CC[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]215)[C@H]34 102323846 JOTPYRMNAYGVBN-AZVZNYBXSA-N 348.395 1.354 0 1 EDAF biogenic,in-vitro COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NCc2ccc(OC)nc2)cc1 2356316395 FQCYHRSNFAXDDO-PBWTXFEYSA-N 344.411 1.466 0 1 EDAF C[C@H](C(=O)O)c1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12 26662189 SSDOVUYVSUNZGL-ZETCQYMHSA-N 339.307 1.480 0 1 EDAF COC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCSCC1 29569229 KJAMPOHXVWMDGA-GFCCVEGCSA-N 341.429 1.673 0 1 EDAF COc1ccc([C@@H](CN)Nc2ncnc3c(C(N)=O)cccc23)cc1 114345572 PRHCRPUDJXUXCO-OAHLLOKOSA-N 337.383 1.849 0 1 EDAF Cc1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1 40411962 NFGNAZKUHXHPNH-UHFFFAOYSA-N 331.397 1.809 0 1 EDAF C[C@H](O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 95582881 ZUFQIKZXWBKSQX-QXKQMHMISA-N 342.351 1.880 0 1 EDAF CCN1C[C@@H](COc2ccccc2)Oc2ncccc2S1(=O)=O 299850639 CMBLQWCISULZDS-AWEZNQCLSA-N 334.397 1.932 0 1 EDAF Cc1ccc(O[C@H]2C[C@H]3CN(C(=O)c4cnccn4)CCN3C2)cc1 299842310 FVPMZBDULYRZBI-RDJZCZTQSA-N 338.411 1.763 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1nc(OC)cc(OC)n1)[C@@H](C2)C3=O 587434996 AQVKSBUKAMTQGV-MGPLVRAMSA-N 328.324 1.991 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1c(OC)ncnc1OC)[C@@H](C2)C3=O 587436817 UHBUPWHRDRICCA-ZUZCIYMTSA-N 328.324 1.991 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12 586902680 LQJACFVQTXURPF-DGCLKSJQSA-N 329.381 1.779 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1 13139537 RFPKWAJKRSWJOD-AGCIHXOGSA-N 340.335 1.130 0 1 EDAF C[C@H]1CCN(C(=O)[C@H]2CCOC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 169307140 IGNOXKOLEZVMMV-YDHLFZDLSA-N 343.431 1.668 0 1 EDAF N=c1cc([C@@H]2CCCN(C(=O)c3cc(C(F)(F)F)no3)C2)[nH][nH]1 1857593895 IDDKJVQQRXHITM-SSDOTTSWSA-N 329.282 1.849 0 1 EDAF CC1(C)OC[C@@H](COC(=O)NCn2cc(-c3ccccc3)nn2)O1 1647442 VUCROCAHMGVTQA-CYBMUJFWSA-N 332.360 1.780 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@@H](CCC(=O)O)O[C@@H]21 2356334351 DXLKTUQBQNUJRU-LXORQNMDSA-N 338.312 1.643 0 1 EDAF CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ncccc3C)cc21 6778630 QDFSOMPSBVKDIU-UHFFFAOYSA-N 347.396 1.936 0 3 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 100820683 QZYZSIRGEVMEPZ-XIPNHXGNSA-N 325.408 1.978 0 1 EDAF N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386881 SDCYPQLGJQGWEY-CYBMUJFWSA-N 341.371 1.405 0 1 EDAF endogenous,in-vitro N=c1c(C(N)=O)cc(Cl)cn1Cc1cc(Cl)cc(C(N)=O)c1 115695915 ZHZMAYBVZXVQGM-UHFFFAOYSA-N 339.182 1.520 0 1 EDAF COc1cc2c(cc1O)CCCN1CCC3=C[C@H](O)[C@H](OC)C[C@@]321 14440732 OMBJJWJYNOUKBK-QXAKKESOSA-N 331.412 1.954 0 1 EDAF biogenic COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC(=O)N3C[C@H]2O 15203628 HZOHTLMLLIVQEA-HGQUKEQDSA-N 343.379 1.690 0 1 EDAF biogenic NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)c(F)cc1OCC21CC1 149321373 LZIPIZWOUYFZDB-KRWDZBQOSA-N 326.331 1.996 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)CC[C@@]2(C)[C@H]13 238756265 AMACEGKBGIFXKI-ILQWFHHSSA-N 348.395 1.771 0 1 EDAF Cc1ccc(-n2nc(C(=O)N[C@@H]3C[C@H](C)NC(=O)N3)cc2C)cc1 618014054 AADCMSHWWHBQFQ-NHYWBVRUSA-N 327.388 1.636 0 1 EDAF Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(C(C)C)c(=O)n2C 299861769 ITONASJDGYOTHN-UHFFFAOYSA-N 328.372 1.899 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C(=N)N)cc2[nH]1 587232334 WXDAZNZNBVRGBK-STQMWFEESA-N 343.431 1.883 0 1 EDAF O=C1CC=C(c2nc3cnnc(O)c3[nH]2)NN1Cc1ccc(F)cc1 587164753 WDRBCAWQZFEVTH-UHFFFAOYSA-N 340.318 1.476 0 1 EDAF COc1cncc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12 586930703 VZIGEXMWEJSHLX-UHFFFAOYSA-N 332.385 1.399 0 1 EDAF COC(=O)c1c(F)cncc1-c1cnc2c(c1)CCCN2C(N)=O 1772611447 YEOVLHNNVZVQPE-UHFFFAOYSA-N 330.319 1.901 0 1 EDAF CC(=O)NCc1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 1772618066 ADZBFSQAIDNUQB-UHFFFAOYSA-N 325.372 1.611 0 1 EDAF COc1cc(-c2noc(C)c2C(=O)NCCO)cc(OC)c1OC 12474736 VVFLNTKIVMLYBG-UHFFFAOYSA-N 336.344 1.398 0 3 EDAF CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(Cl)cc1 169353668 KZWDNDSFVPGAAV-RYUDHWBXSA-N 337.763 1.182 0 1 EDAF C[C@H]1CN([C@@H](C(=O)NC[C@@H]2N=Cc3cncnc32)c2ccccc2)C1=O 169367646 CISZNRGMFOAWIA-YLQAJVPDSA-N 349.394 1.286 0 1 EDAF O=C1C[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)NC1CCCCC1 169727279 SDKCDTRDSFWFOA-WBVHZDCISA-N 328.412 1.752 0 1 EDAF NC(=O)c1cc(-c2cnoc2)cc2c(N[C@@H]3CCCNC3)ncnc12 167136731 IKTUPTJGSQCHKN-GFCCVEGCSA-N 338.371 1.548 0 1 EDAF CC(C)[C@H](CO)NCc1nc(N2CCC(F)(F)CC2)ncc1F 204419566 ZBLATYBSZJWXOD-ZDUSSCGKSA-N 332.370 1.958 0 1 EDAF Cc1c([C@H]2OCC[C@H]2NCc2cc(-c3cnn(C)c3)no2)cnn1C 1857590850 SDBIYJYRDPRQPC-NVXWUHKLSA-N 342.403 1.737 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4ccccc4N1[C@H]25)CC3=CCO 1857623009 PNYOGGAOQVIZDM-FCXXMXSZSA-N 334.419 1.996 0 1 EDAF CC1(C)C(=O)CC[C@@]2(C)[C@H]3C(=CC4=C(CO)C(=O)O[C@@H]4[C@H]3O)CC[C@H]12 1857751867 DNQJVDZQNURDKT-FHXVVSRQSA-N 346.423 1.923 0 1 EDAF NC(=O)c1cc(OCCNC[C@@H](O)CCc2ccccc2)ccc1O 27979104 WQGSNBBTFKATIW-HNNXBMFYSA-N 344.411 1.453 0 1 EDAF C[C@@H]1CC=CC(=O)O[C@H](C)CC(=O)O[C@H](C)[C@H](O)C=CC(=O)O1 2356387918 LHDGUPDIEZSEGS-FDYHWXHSSA-N 326.345 1.049 0 1 EDAF S=C(NNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2)N[C@@H]1C[C@H]2C=C[C@H]1C2 102932699 DRSWSIYULRPJJV-XNBXPENISA-N 334.514 1.759 0 1 EDAF COC(=O)C1CCN(CCCN2CCN(c3ccccn3)CC2)CC1 26648435 POEPYOMRJBTZRC-UHFFFAOYSA-N 346.475 1.479 0 1 EDAF CCc1c([C@@H]2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N 60327804 RHINICGPJGFCOE-LLVKDONJSA-N 325.420 1.741 0 1 EDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N(C)C)C3)nc21 29329075 CORIGXWSJBMTLQ-SNVBAGLBSA-N 346.362 1.475 0 1 EDAF CC1=c2ccc3c(c2=CN2CCc4cc5c(cc4[C@H]12)OCO5)OCO3 2356841879 MIYQXCFCCFJRGB-IBGZPJMESA-N 335.359 1.666 0 1 EDAF CCn1nc(N2CCCC2)nc1CCc1nc2nc(C)cc(C)n2n1 210633184 PMBGMVPUTULOGP-UHFFFAOYSA-N 340.435 1.738 0 1 EDAF CC(=O)N(C)[C@@H]1[C@H](COCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21 14419067 YPTOTULLTAYLSQ-YLFCFFPRSA-N 335.400 1.927 0 1 EDAF biogenic CN(C)c1cccc(-c2nccc(N3CCC(C(N)=O)CC3)n2)c1 36381466 XBQFYTFSCZLPQF-UHFFFAOYSA-N 325.416 1.911 0 3 EDAF CCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12 40845347 MDHSOKOWTQSGOO-UHFFFAOYSA-N 331.353 1.912 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@H](N3CCOC3=O)CN1CC2 45337957 KDYHKCSEXBPFCA-RBSFLKMASA-N 347.415 1.155 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3c(N)ncnc3[nH]2)C(F)(F)C1 587131977 GZARPLCHQGZASR-ZETCQYMHSA-N 340.334 1.905 0 1 EDAF NCc1cccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1 13763488 AXQGFDVBQSTUJK-UHFFFAOYSA-N 340.379 1.807 0 1 EDAF Cn1nc(C(=O)N2CC[C@]3(CCCN(CC(C)(C)C)C3)C2)ccc1=O 15071851 AFCGZXGNMRHQSE-IBGZPJMESA-N 346.475 1.755 0 1 EDAF CCCC[C@H](O)Cn1cc(CN2CCC[C@@H](C(=O)OCC)C2)nn1 169356750 FUOUSHINHWNLJQ-ZBFHGGJFSA-N 338.452 1.604 0 1 EDAF O=C(Nc1ccc(F)nc1)C(=O)N[C@H]1CCNC2(CCCCC2)C1 1857606094 ZCLATSRAOCVAHR-LBPRGKRZSA-N 334.395 1.730 0 1 EDAF COc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C)s1 1885839 UONIICGYILZSHM-UHFFFAOYSA-N 334.401 1.890 0 3 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@@H]2O)c1 2356451846 SYWLYCNWQJSISN-FJIDUMEYSA-N 327.380 1.703 0 1 EDAF COc1cccc(Cn2c(=O)c(C)nc3cnc(N(C)C)nc32)c1 4238621 FNIXDKAFGBRKKO-UHFFFAOYSA-N 325.372 1.618 0 1 EDAF CC[C@@H]1[C@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100376969 CJDRUOGAGYHKKD-SSBRDYMUSA-N 326.440 1.555 0 1 EDAF in-man CN1C(C(=O)Nc2ncccc2O)=C(O)c2ccccc2S1(=O)=O 27409712 DRNRXOBIPIFMHX-UHFFFAOYSA-N 347.352 1.287 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1COC(c2ccc(O)c(OC)c2)=N1 28086404 ZUSYNLVQDYLJOD-WBIUFABUSA-N 336.388 1.463 0 1 EDAF Cc1nc2ncnn2c2c1CCN2CCCOC(=O)c1cccnc1 28010964 ZLEWTWGSVBQURB-UHFFFAOYSA-N 338.371 1.437 0 1 EDAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccs1 61930313 KOOSXRCVMNKKKJ-BIIVOSGPSA-N 327.387 1.035 0 3 EDAF O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccc(F)cc1 2356682135 FXQUIVQYFGPYLQ-HUUCEWRRSA-N 330.363 1.161 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)C[C@@H](O)C=CC=CCCC[C@H](C)O 2356715699 PATFNFIUOVGRBQ-CAOSSQGBSA-N 330.421 1.076 0 1 EDAF COc1cc(C=C2C(=O)NC(=O)[C@@]2(O)c2ccc(O)cc2)ccc1O 2356775290 KPLZJBWJPPXAJX-GOSISDBHSA-N 341.319 1.034 0 1 EDAF CCOC(=O)CCc1nc2nc(N(CCO)C(C)C)ccc2[nH]c1=O 82231417 SJELVWNOZFFHCZ-UHFFFAOYSA-N 348.403 1.021 0 1 EDAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccccc2)N1 95582878 LOXPKCHBXIHUPY-UWVGGRQHSA-N 343.324 1.486 0 1 EDAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1cccc(F)c1 96021223 KRMMUJDFMYTNNY-ZDUSSCGKSA-N 347.433 1.636 0 3 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)cc1OC 254132334 MGYAQEPRQTVZOM-KNZZKBSESA-N 325.408 1.964 0 1 EDAF Cc1nc(CN2C[C@H]3CN(C(=O)Cc4ccccn4)C[C@@H]3C2)cs1 299843902 ZMFZGBGWTGCABA-GJZGRUSLSA-N 342.468 1.979 0 1 EDAF N[C@@H](N=O)c1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587141729 AVPBKASEOSXAGQ-ZDUSSCGKSA-N 349.347 1.740 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc3c(cc2[nH]1)OCO3 586922980 FYGPVSSNPBTDPI-UHFFFAOYSA-N 334.357 1.140 0 1 EDAF O=C1C=CC(=O)N1c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587557668 LORANNFAPCJLDK-UHFFFAOYSA-N 334.291 1.532 0 1 EDAF COc1cccc([C@@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)c1 587401426 XZBMUPMZTJJTSY-GOSISDBHSA-N 329.352 1.757 0 1 EDAF CNS(=O)(=O)NCc1nc2cccc(OCc3ccccc3)c2[nH]1 586942523 LXKOCNOPAMOZQL-UHFFFAOYSA-N 346.412 1.696 0 1 EDAF COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C 1772596721 IIDIQDPMMHWKNL-UHFFFAOYSA-N 348.313 1.970 0 1 EDAF COc1ccc(-c2nc3cccnc3n(CC(=O)O)c2=O)cc1O 1772642945 PYKPABOSYFCPFB-UHFFFAOYSA-N 327.296 1.257 0 1 EDAF CC(=O)N[C@@H](Cc1ccc(O)cn1)C(=O)NCc1ccc(Cl)cc1 12946802 CBUWEDXPRGHSPW-INIZCTEOSA-N 347.802 1.804 0 1 EDAF Nc1nc(O)c2ncn(CCCCCCCCP(=O)(O)O)c2n1 13604162 XXGKNOBQPHHBCK-UHFFFAOYSA-N 343.324 1.632 0 1 EDAF COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)SCC[C@H]1O 2356446551 MPHQSGJZCKVHOE-PELKAZGASA-N 336.365 1.920 0 1 EDAF CC1=C(C(=O)NCCCN2CCCC2=O)C2(CCCCC2)OC1=O 6772376 QBARNLUTGGDBTA-UHFFFAOYSA-N 334.416 1.691 0 1 EDAF C[n+]1cn(CC(=O)c2ccc3ccccc3c2)c2nc(N)nc(O)c21 103292805 XKFQWOXBJAHRPZ-UHFFFAOYSA-O 334.359 1.580 0 1 EDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)c(F)c21 27524406 ATGJKNVDRATWKW-MRVPVSSYSA-N 335.310 1.616 0 1 EDAF CN(C)C(=O)c1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 29417346 TXXJZUWLHUOEHJ-JZLGFCFSSA-N 340.423 1.194 0 1 EDAF CN(C)CCN(C[C@H]1CCCO1)S(=O)(=O)NCc1ccccc1 71753880 NJQMZAORYXMONX-MRXNPFEDSA-N 341.477 1.064 0 1 EDAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(N)c2=O)cc1 8208021 OSNQQWBPWHQPBN-OCCSQVGLSA-N 339.395 1.699 0 1 EDAF biogenic Cc1ccccc1CN1CCN2C(C(=O)NC(C)C)=COC2=NC1=O 74380345 OTTIYUSSLVESHU-UHFFFAOYSA-N 342.399 1.985 0 3 EDAF CCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O 72140999 QYYNXIMOQZWWQX-BQYQJAHWSA-N 344.323 1.925 0 1 EDAF COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911582022 XCGWZOOSJWALQR-UHFFFAOYSA-N 341.375 1.915 0 1 EDAF O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Cl)ccc3[nH]2)[nH]1 84759288 PWPZIVZLHIOULY-UHFFFAOYSA-N 345.790 1.727 0 1 EDAF COc1cc2c(cc1O)C[C@H]1[C@@H]3C[C@@H](O)[C@H](OC)C[C@@]23CCN1C 238773463 CARXYYOGTFJDBP-LBCSOOOPSA-N 333.428 1.685 0 1 EDAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CNC[C@H]34)cc2)cc1 95866948 OJNBYUMUJVWBBH-QWFCFKBJSA-N 338.407 1.621 0 1 EDAF OC[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H]2CNCCCCN12 95877302 BPXIJHYHDMHCDK-KKUMJFAQSA-N 325.250 1.961 0 1 EDAF O=C(NCc1ccco1)[C@H]1C[C@H]2CCN(c3nncs3)C[C@@H]2O1 299842050 BZNZGGFFFHHHNV-RTXFEEFZSA-N 334.401 1.431 0 1 EDAF Cc1ccc(CN2C[C@H]3CCCO[C@@H]3[C@H](NS(C)(=O)=O)C2)o1 299843678 WIFYAGLFTZUDHX-YUELXQCFSA-N 328.434 1.117 0 1 EDAF COc1cc(-c2nc3ncc[nH]c-3n2)ccc1OCC(=O)NC(C)C 587219715 PXXKWIHVXOCMHP-UHFFFAOYSA-N 341.371 1.884 0 1 EDAF O=C1CSC[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)N1 587044372 UTWMOMYDYVNMKP-VKHMYHEASA-N 337.714 1.881 0 1 EDAF O=C(N[C@H](Cc1nc2cnncc2[nH]1)C(=O)O)OCc1ccccc1 587201694 AXXDUVLEQSWFPJ-LLVKDONJSA-N 341.327 1.275 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1ccc(S(C)(=O)=O)nc1)[C@@H](C2)C3=O 587450361 UBFQQRXFVNAWMO-YVEFUNNKSA-N 345.376 1.982 0 1 EDAF C[C@@H]1CCN(C(=O)[C@H]2CCOC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 145266512 IGNOXKOLEZVMMV-IPYPFGDCSA-N 343.431 1.668 0 1 EDAF COC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1 12631890 DZQVQYBGOTZLGS-ZNMIVQPWSA-N 330.384 1.502 0 1 EDAF NC(=O)N1CCc2nc(O)n3nc(-c4ccccc4F)nc3c2C1 13824543 RDGCKFLKVPFTDQ-UHFFFAOYSA-N 328.307 1.073 0 1 EDAF CN1C(=O)[C@@H](Cc2c(O)cccc2O)NC(=O)[C@H]1Cc1ccccc1 14584992 WAQWPKZDXPFASC-HUUCEWRRSA-N 340.379 1.208 0 1 EDAF biogenic COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1 14946018 GNUSRHBKQSQSGA-UHFFFAOYSA-N 338.319 1.873 0 1 EDAF O=S(=O)(c1ccccc1)N1CCc2ccc(N3CCNCC3)cc21 1857592639 QNUZTODQUSLYJC-UHFFFAOYSA-N 343.452 1.848 0 1 EDAF CO[C@@H]1[C@H]2[C@H](O)O[C@@]3([C@@H](OC(C)=O)CC(C)=C[C@H]1O)[C@@H]2CC3(C)C 1857743340 CPXYSVMVVCTVMY-NQKASHHOSA-N 340.416 1.394 0 1 EDAF C[C@H]1CC=CC(=O)[C@@H](O)[C@@H](O)CC=Cc2cc(O)cc(O)c2C(=O)O1 253683638 PVEKMPNUMRVXDU-RMLVOYDJSA-N 348.351 1.297 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1O 3905707 ZDCDOZFPRHZADM-HGSJOUDDSA-N 341.367 1.321 0 1 EDAF O=C(O)CN1CCCC[C@@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O 26577684 XTSOOWSZQOXSCQ-HUUCEWRRSA-N 348.399 1.128 0 1 EDAF O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccn1 26981384 JJJNHLRRZOKWQA-UHFFFAOYSA-N 348.362 1.381 0 1 EDAF CN(CCc1ccccn1)[C@@H]1CCCN(C(=O)c2ccnn2C)C1 23153272 JKNSAZGGUKRPCB-MRXNPFEDSA-N 327.432 1.594 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](N(CC2CC2)CC2CC2)[C@@H]1O 2356682297 QMONZEBSJXCTMF-RYRKJORJSA-N 338.492 1.789 0 1 EDAF COCCNC(=O)[C@H]1CN(Cc2scnc2C)C[C@H]2OCC[C@H]21 96041140 YGOGJRPLWXBAOZ-MELADBBJSA-N 339.461 1.051 0 1 EDAF Cc1nc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cs1 299841956 FXYMNQBFUXCVSI-KBPBESRZSA-N 330.457 1.994 0 1 EDAF Cc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1C 586939430 OQGXRFLJJIUWSS-LLVKDONJSA-N 333.417 1.953 0 1 EDAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(O)nc(N)nc4[nH]1)(C3)C2 587951724 YWJMNJVRHZXVLZ-KBDCMEBJSA-N 343.387 1.794 0 1 EDAF CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@@]21NCCc2c(C)ccnc21 963087779 MJHMDCYNYZEQLU-OGNFBWPZSA-N 343.471 1.930 0 1 EDAF CN1C=CN(COCCN(C)S(=O)(=O)C(F)(F)F)C1=CN=O 1857535610 WBQBQSGJZNFXEB-UHFFFAOYSA-N 344.315 1.026 0 1 EDAF CCOC(=O)C(=O)/N=c1\cc(C)[nH]c(N2CCc3ccccc3C2)c1 13488075 SYCPILSKZWDGPU-UHFFFAOYSA-N 339.395 1.876 0 1 EDAF CC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(N(C)C)cc1 169296146 ZWIFWWZXULZSPI-ZSYWTGECSA-N 331.412 1.970 0 1 EDAF Cc1cc(-c2nc(=O)o[nH]2)ccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1 1857545755 LUIZNWALJWPSKU-UHFFFAOYSA-N 329.268 1.097 0 1 EDAF O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1C(=O)[C@@H]1CCCN1 1857635352 VICDRXAGLRLPGI-PBNGXKPNSA-N 345.487 1.670 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)c2c(-c3cccnc3)noc2[C@@H](C)O)C1 2356303574 YBEHNLBRRHHIAF-ZWNOBZJWSA-N 344.371 1.141 0 1 EDAF C[C@@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 3791136 BYUOTYDQGYSLFD-AMIZOPFISA-N 331.347 1.710 0 1 EDAF O=C1O[C@H](OC(=O)c2ccccc2F)C(N2CCOCC2)=C1Cl 3903575 WKQDMSBLRYRBNR-HNNXBMFYSA-N 341.722 1.648 0 1 EDAF CC(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C(C)(C)C)n1 2356288974 NLPQWFKFLGSNPT-VQHPVUNQSA-N 335.492 1.920 0 1 EDAF CCCCNC(=O)OCCN(CCN)CCOC(=O)NCCCC 22441024 DDORTSYMZFRMOQ-UHFFFAOYSA-N 346.472 1.300 0 1 EDAF investigational CC(=O)S[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccccc1 27306716 BZLDTPSEBXTDQG-KGLIPLIRSA-N 349.408 1.983 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC[C@H](C)N3C=O)C(=O)O1 27421580 ZZNBAXUSGXUZTC-NHYWBVRUSA-N 331.372 1.445 0 1 EDAF COC(=O)/C(I)=C/I 218421178 ZEHGUJPMLWYJLE-IHWYPQMZSA-N 337.882 1.871 0 1 EDAF C/C1=C/C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@H](C)C1)[C@@H]23 238771627 KUYRTCOXLIWTED-YNZVYTBESA-N 337.416 1.273 0 1 EDAF CCOC(=O)[C@@H]1CN(C)[C@H](C)[C@@](O)(c2ccccc2)[C@@H]1C(=O)OCC 299822212 NBJVEMYEMULLJP-JNNRSPCRSA-N 349.427 1.567 0 1 EDAF C[C@@]1(O)c2ccc3c(c2C(=O)c2occ([C@@H](O)CCO)c21)CCC3=O 473122335 IXWGQFUDXHHAIA-IFXJQAMLSA-N 342.347 1.625 0 1 EDAF C[C@H]1CN(C(=O)c2ccc[nH]2)C[C@]12CCN(CCN1CCCC1)C2=O 299843086 MCVYXJKWYXIXGQ-HNAYVOBHSA-N 344.459 1.421 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(N)c(N)cc2[nH]1 587230509 HIZMXWKTVMXYKE-WDEREUQCSA-N 331.420 1.764 0 1 EDAF CCOC(=O)C1=CN(C)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587398419 GSQMKBTYDDHNQK-GOSISDBHSA-N 344.367 1.590 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2cnnc(O)c2[nH]1)C(C)C 586933952 ZVRCXPVHKOTFKW-SNVBAGLBSA-N 327.410 1.475 0 1 EDAF Cc1nc2[nH]c([C@@H](N)CP(=O)(O)O)nc2cc1Br 586923450 UPGVEKJTTMYGGV-LURJTMIESA-N 335.098 1.206 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)ncc(F)c3[nH]2)n(C)c1 586947400 NMXXXOVDEFIUNE-UHFFFAOYSA-N 343.771 1.664 0 1 EDAF CNC(=O)CCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O 14959912 RYBVTPJMGWELEE-UHFFFAOYSA-N 348.790 1.848 0 1 EDAF CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1c(O)ccc(C(=O)O)c1O)OC2=O 169325347 BPUNHHDQEPELHP-SJORKVTESA-N 349.339 1.856 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)nn2)cc1 1857631499 BHZFXBHXTCMTTN-UHFFFAOYSA-N 328.353 1.146 0 1 EDAF CC(=O)N1CCC(N2C[C@H]3C[C@H]2C(=O)Nc2ccccc2O3)CC1 2356290758 BBDHZYMPQSRZLA-ZBFHGGJFSA-N 329.400 1.471 0 1 EDAF CCN[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 29332853 VUQUWJWPLQKIBG-JTQLQIEISA-N 348.378 1.442 0 1 EDAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C[C@H](O)COCc1ccccc1 61931182 GHFRKJQLGUMDMK-BQJWPVKWSA-N 327.380 1.371 0 1 EDAF Cn1ccc2cc(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)O)ccc21 71341310 RGIWFHCPNNRHJK-QXSJWSMHSA-N 328.368 1.673 0 1 EDAF c1cnnc(NC[C@@H]2CN(Cc3cccc4c3OCCO4)CCO2)c1 78893792 KZNWBRGPNNWEQR-OAHLLOKOSA-N 342.399 1.561 0 1 EDAF CCS(=O)(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2 49031840 NBFQPNLHASJVCL-UHFFFAOYSA-N 349.803 1.940 0 1 EDAF C[C@@]1(c2nc3c(O)nc(N)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174159 NIOUIDHSFLIUET-HNNXBMFYSA-N 329.291 1.408 0 1 EDAF COC(=O)[C@@H]1CC2(CC(=O)c3cc(C)cc(N)c3O2)C[C@H]1C(=O)OC 587398255 DIZMHTCSLNIPLM-VXGBXAGGSA-N 347.367 1.653 0 1 EDAF O=C(O)Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nn1 587517082 GPVIYOZTNULGME-OAHLLOKOSA-N 327.340 1.948 0 1 EDAF COc1ccc2nc(-c3cccc(O)c3)c(=O)n(CC(=O)O)c2c1 1772587617 LAWOPQDMKIXHIF-UHFFFAOYSA-N 326.308 1.862 0 1 EDAF Cc1ncnc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1 13491422 AHNLHQCSIYSRNV-GRYCIOLGSA-N 329.408 1.127 0 1 EDAF O=P(O)(O)C(O)(Cc1cccc2ccccc12)P(=O)(O)O 13643246 BNXBJUGVJRQKSF-UHFFFAOYSA-N 332.185 1.384 0 1 EDAF COC(=O)c1ccccc1CCCn1cnc2c1NC=NC[C@@H]2O 13807692 IFIJCEVSKXEKOU-AWEZNQCLSA-N 328.372 1.790 0 1 EDAF O=c1[nH]n2c(=O)cc(-c3ccc4n[nH]nc4c3)[nH]c2c1-c1ccccc1 204409525 XWLWUKXNFMXYCJ-UHFFFAOYSA-N 344.334 1.921 0 1 EDAF CC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2cnn(C)c2)CC[C@]1(C)O 2356288987 NOBVJUGTAIDVAU-QRVBRYPASA-N 342.443 1.623 0 1 EDAF C[C@@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 27623009 MNNWZVFZEAVZOC-QMTHXVAHSA-N 345.374 1.829 0 1 EDAF CCOP(=O)(C[C@@H]1C[C@@H](N2C=C[C@@H](N)NC2=O)ON1C)OCC 28708509 UJYXZZQTMDYNSM-SRVKXCTJSA-N 348.340 1.038 0 1 EDAF O=c1nc(N2CCOCC2)oc2cccc(OCc3cccnc3)c12 64446665 IQWDJVMESFLUNO-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF CC[C@@H]1N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@]1(O)[C@H]2CO3 2356661418 AHROCKCOIYEHGE-PLFJAMCRSA-N 344.411 1.123 0 1 EDAF Cc1c(N2CCNCC2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911580393 HEBXCTOMWXPETO-UHFFFAOYSA-N 330.407 1.652 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1O[P@](=O)(O)c1ccccc1)N2C 195244524 WJTKWTJTOSZMKO-MHEUCROKSA-N 339.328 1.538 0 1 EDAF CCCS(=O)(=O)N[C@H]1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1 221324101 APLGHEBYNMYFAZ-NWDGAFQWSA-N 337.449 1.645 0 1 EDAF O=C(CN1CCN(c2ccc(F)cn2)CC1)c1cnc2n1CCCC2 96258487 HPMOUNYYDIRJEL-UHFFFAOYSA-N 343.406 1.758 0 1 EDAF Cc1nc2cc(O)ccc2c(=O)n1-c1ccc(OCC(=O)O)cc1 653783622 FDCNCDUQDWGQRJ-UHFFFAOYSA-N 326.308 1.863 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(S(N)(=O)=O)c1)O2 587411179 YGXHHLNSPLSIBN-OAHLLOKOSA-N 332.381 1.931 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccc(Br)cc3[nH]2)[C@@H]1C(=O)O 587969831 ALRCYDJTOOOLPB-IUCAKERBSA-N 325.118 1.824 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc4ncccc4c3[nH]2)CC1 586956201 ZGJVBWQOBWHQBD-UHFFFAOYSA-N 345.428 1.755 0 1 EDAF O=C1C=CC[C@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\c2ccccc2)O1 685935825 QJVWVKROYUAXBN-PSYDEICZSA-N 332.396 1.825 0 1 EDAF biogenic,in-vitro Cc1cc(NNC(N)=S)n2nc(SCc3ccccc3)nc2n1 1772613321 RUGDQNVNYAVVBG-UHFFFAOYSA-N 345.457 1.885 0 1 EDAF O=P(O)(O)C(O)(CC12CC3CC(CC(C3)C1)C2)P(=O)(O)O 13673742 ICYNSVBEDPIFIU-UHFFFAOYSA-N 340.249 1.594 0 1 EDAF COc1ccc(OC)c(N(CN2C(=O)CC[C@@H]2C(=O)O)C(C)=O)c1 1650039 ADALWYCTEFMIQB-GFCCVEGCSA-N 336.344 1.090 0 1 EDAF COc1ccc2c(OC)c3c([n+](C)c2c1OC)O[C@H](C(C)(C)O)C3 4098856 JMTFDAITMMIATI-ZDUSSCGKSA-N 334.392 1.765 0 1 EDAF biogenic,in-vitro Cc1nn([C@@H](C)C(=O)NC[C@@H]2CCCO2)c(=O)c2cc3occc3n12 4101151 HKGZTRVGKAGJFG-JQWIXIFHSA-N 344.371 1.407 0 3 EDAF NS(=O)(=O)c1cc2c(=O)n(Cc3ccccc3)ncc2cc1Cl 28085467 LGSIYRPUTDHEJD-UHFFFAOYSA-N 349.799 1.746 0 1 EDAF CN1CCN(c2cc(-c3cccc(C(=O)O)c3)nc3ccnn23)CC1 61897793 QTRPOFNXEHEDQY-UHFFFAOYSA-N 337.383 1.846 0 3 EDAF COC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)SCC[C@H]1O 2356446552 MPHQSGJZCKVHOE-PRHODGIISA-N 336.365 1.920 0 1 EDAF C[C@H](O)[C@@H]1C(=O)O[C@H]2[C@H]3C[C@H]4CO[C@@]5(C4)N4CCC=C([C@H]21)[C@@]35CCC4 2356616885 JQYPNSFOJGBSOS-GZEXVQGUSA-N 345.439 1.704 0 1 EDAF Nc1ccccc1-c1nnc(C(=O)NCCCN2CCCC2=O)o1 43023145 PDNITXWCWGJDKH-UHFFFAOYSA-N 329.360 1.061 0 1 EDAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2 82204673 HRFRHYVMHZXEEA-UHFFFAOYSA-N 329.404 1.337 0 1 EDAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2C1 25189100 RYLNFRMKAZMICU-TZMCWYRMSA-N 348.378 1.833 0 1 EDAF biogenic COc1ccc(CN2C[C@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1 299842386 OLKOJNGNHACCTC-WOJBJXKFSA-N 345.487 1.676 0 1 EDAF NC(=O)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12 299845213 SGNLLYQGYDYCKR-HAQNSBGRSA-N 325.372 1.697 0 1 EDAF Oc1nc(O)c2ccc(CCc3ccc4c(c3)OCCO4)nc2n1 587563265 QQFQFCMWRQBFSR-UHFFFAOYSA-N 325.324 1.992 0 1 EDAF COc1c(F)ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1N 587133656 YBWZIHQWKKVABK-UHFFFAOYSA-N 325.307 1.936 0 1 EDAF O=C1C[C@]2(N[C@H]3Cc4c2ccnc4C3=O)c2cc(Cl)ccc2O1 963288401 AAVRGWBQHFAJCV-YVEFUNNKSA-N 326.739 1.998 0 1 EDAF CCc1cc([C@H](O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5887512 PTTZDJHIGODSAZ-OAHLLOKOSA-N 326.352 1.575 0 1 EDAF COc1cc(CNC(=O)C(C)C)ccc1OC[C@H](O)CNC(C)C 169336696 WUKLRJVTNGXEIX-OAHLLOKOSA-N 338.448 1.705 0 1 EDAF CC1=Nc2nnnn2[C@@H](c2ccncc2)[C@H]1C(=O)Nc1cccnc1 169687842 QGQAVEGTYWNIPM-KBPBESRZSA-N 334.343 1.413 0 1 EDAF O=c1n(CCN2CCCCC2)c(O)c2n1Cc1cc(O)ccc1C2 169718943 WLOIPWAVUXTPIX-UHFFFAOYSA-N 329.400 1.499 0 1 EDAF NS(=O)(=O)c1cccc(Nc2nccc(-c3ccncc3)n2)c1 26656733 YWRWBTWAONWJSN-UHFFFAOYSA-N 327.369 1.930 0 1 EDAF CC1=NNC(=O)[C@H]1[C@H]1CC(c2c[nH]c3ccccc23)=NNC1=S 102963799 YVGSPAVLFMRTFE-QMTHXVAHSA-N 325.397 1.931 0 1 EDAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21 2356297943 DSAQJZYSGODXIP-SQNIBIBYSA-N 343.471 1.522 0 1 EDAF CCNC(=O)NC[C@@H]1O[C@@H](Cc2cc(C(C)(C)C)on2)CC[C@H]1O 2356300105 LBSJFFMMJHEBRR-MCIONIFRSA-N 339.436 1.742 0 1 EDAF O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccccn1 43073314 DFFPYDJJMPQRKQ-UHFFFAOYSA-N 334.379 1.821 0 1 EDAF CCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 95601417 HXUPHCGGBPAAGP-JTQLQIEISA-N 338.385 1.011 0 1 EDAF COc1cnc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)nc1 142314048 HSQZWEXYPLIAGO-LBPRGKRZSA-N 342.399 1.950 0 1 EDAF CC(C)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)[C@@]2(C)O 263590496 NECFHHCSCRZFGN-NKGVLGIYSA-N 339.391 1.954 0 3 EDAF NS(=O)(=O)c1cccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586886218 OPMZGTCXQYOJKT-VWYCJHECSA-N 331.397 1.849 0 1 EDAF O=c1c(-c2ccc(O)cc2)coc2cc(OC[C@H](O)CO)ccc12 13834854 RASSRSVHRQLQCA-CYBMUJFWSA-N 328.320 1.898 0 1 EDAF O=c1n(CCCNC[C@@H]2CCc3ccccc3O2)c(O)c2n1CCC2 169725398 QBJIXXNWWVDIGD-HNNXBMFYSA-N 343.427 1.675 0 1 EDAF Cc1cc(O)nc(-n2ccc(C(=O)N3CCc4ccccc4C3)n2)n1 1857602516 ANDIKVMDTQULGD-UHFFFAOYSA-N 335.367 1.875 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12 1857761782 YWQJHMVCJRPGBJ-MRXNPFEDSA-N 335.363 1.606 0 1 EDAF C[C@@H]1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C[C@@H](C)O1 4033629 JYJIRPZPQKWYKD-VXGBXAGGSA-N 333.363 1.338 0 3 EDAF CCOCCCNC(=O)CN1CCN(Cc2ccccc2C)C1=O 4930578 SOSJHCNODFIGSV-UHFFFAOYSA-N 333.432 1.775 0 3 EDAF CN1[C@H]2CNC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2 100829143 PQOVTKYMLRVRFH-HUUCEWRRSA-N 328.460 1.928 0 1 EDAF CCCN(CCC)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 102180787 OSBDKZPYPCEKKG-UHFFFAOYSA-N 345.447 1.524 0 1 EDAF COc1ccccc1N1CCN(c2ncc3c(n2)CCNC3)CC1 21523055 OGQQDBFDAIHQJN-UHFFFAOYSA-N 325.416 1.458 0 1 EDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2OC[C@@](C)(O)[C@H]2O)c1C 2356712409 BKIWXDGTJBVMPR-JCGIZDLHSA-N 334.368 1.593 0 1 EDAF CC[C@H](C)[C@@]1(O)NC(=O)[C@@H](C)n2c1nc1c(c2=O)C=C(OC)C=CO1 14618926 LNZVLFKJDOYTAA-GBNMTWHSSA-N 347.371 1.019 0 1 EDAF biogenic COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1 40394059 FGADYIBOWLXZLA-AWEZNQCLSA-N 344.419 1.853 0 1 EDAF CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95794665 MCKMLPQFFKXHQY-XHSDSOJGSA-N 326.437 1.118 0 1 EDAF O=C1C=CC[C@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C/c2ccccc2)O1 238782470 QJVWVKROYUAXBN-FQGMDPGOSA-N 332.396 1.825 0 1 EDAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)[nH]c2c(C(=O)O)cccc12 587638490 QQPVQGXLGWWKAX-GFCCVEGCSA-N 330.340 1.403 0 1 EDAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)SCCS2 1857580708 OSJRDOAOFXFCHJ-UHFFFAOYSA-N 347.531 1.998 0 1 EDAF CN(C)CC[C@H]1CN(C(=O)c2cnn(-c3ccccc3)c2)CCO1 19744155 WYVYIWJGYNCRMG-KRWDZBQOSA-N 328.416 1.665 0 1 EDAF N=C(N)NC(=O)c1nc(-c2ccoc2)c(N2CCCCCC2)nc1N 1857758930 XTKNHHMMUHAGKV-UHFFFAOYSA-N 343.391 1.322 0 1 EDAF O=c1cnc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 4238914 HRAFPBMWOKJXOZ-UHFFFAOYSA-N 337.383 1.266 0 1 EDAF COCC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356299953 RBHCZDVVCXASTC-GWCFXTLKSA-N 325.315 1.414 0 1 EDAF COc1cc([C@H](O)[C@@H]2OC[C@H](O)[C@H]2c2ccc(O)cc2)ccc1O 2356483612 QRAWLYDCXXTJQC-XOYOTBSWSA-N 332.352 1.683 0 1 EDAF CCOC(=O)[C@@H](C[C@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356810480 AYCQHRWRVMUNOZ-QWHCGFSZSA-N 326.345 1.956 0 1 EDAF COCCNC(=O)[C@H]1CCCN(C(=O)COCc2ccccc2)CC1 61930130 NEBRYXMLQQZTJC-KRWDZBQOSA-N 348.443 1.595 0 3 EDAF CC(C)(C)NC[C@@H](O)COc1ccc(-c2ncc(C(N)=O)[nH]2)cc1 39241334 ODGNEMRNZTXCBW-GFCCVEGCSA-N 332.404 1.303 0 1 EDAF NC(=O)CNC(=O)C[S@](=O)C1c2ccccc2-c2ccccc21 38441671 OZEGNMQUDMNARM-HSZRJFAPSA-N 328.393 1.107 0 1 EDAF CC(C)C[C@H]1COc2cc(N3CCOCC3)ccc2S(=O)(=O)N1 96021173 WMRPVNFCDINLDU-ZDUSSCGKSA-N 340.445 1.609 0 3 EDAF CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95903524 RVMSLRXUHQCABA-ILXRZTDVSA-N 341.452 1.005 0 1 EDAF Cn1c(=O)c2c(nc(SCCc3ccc(F)cc3)n2C)n(C)c1=O 95561703 DPUJGWMNIZFOOP-UHFFFAOYSA-N 348.403 1.445 0 1 EDAF COC(=O)Nc1ccc(-c2nc3ccc(C(=O)OC)nc3[nH]2)cn1 587245552 VUKQGSPLEDAIJN-UHFFFAOYSA-N 327.300 1.985 0 1 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587249391 KXLPPANRSKQCFM-UHFFFAOYSA-N 338.323 1.765 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(C[C@H](O)CO)N1 587824718 CRZWUCXCDVBDAD-YACGNSKGSA-N 348.212 1.053 0 1 EDAF CCOC(=O)N1CCN(c2c(N(C)C3CCCCC3)c(=O)c2=O)CC1 5068776 RTWDRUYKKASYAY-UHFFFAOYSA-N 349.431 1.330 0 1 EDAF O=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(F)cc1 13517066 YBHZCCDSCAEROQ-QZVLQWBNSA-N 333.315 1.505 0 1 EDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@@H](OC)C[C@H]1N(C2)C[C@H]3O 13783539 QAHZAHIPKNLGAS-UCTFYNGLSA-N 331.368 1.195 0 1 EDAF CN1CC[C@@H]2c3ccccc3N3[C@@H](O)C[C@H](C4=CCOC4=O)C[C@H]1[C@@H]23 169369667 ZKIUNXNZAGMWLK-LCSDLDFTSA-N 340.423 1.875 0 1 EDAF CC[C@]12O[N@]1[C@H]1C[C@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@H]2[C@H]1CO3 2356454555 PETWEMKQBDXKQQ-YFMDARFMSA-N 342.395 1.993 0 1 EDAF Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(N)=O)C2=O)cc1 6566244 JCQVRDAUGCUUSW-UHFFFAOYSA-N 337.379 1.584 0 3 EDAF Fc1ccccc1-c1noc(N2CCN(c3ncccn3)CC2)n1 21630124 DFCBJGDRVLWYOK-UHFFFAOYSA-N 326.335 1.992 0 1 EDAF COCCC(=O)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 61688100 MJIBGRZQBQAYIX-SFHVURJKSA-N 349.450 1.975 0 3 EDAF COC(=O)/N=c1\[nH]c2ccc(C(=O)OCCN3CCCC3)cc2[nH]1 27632608 PSJNURDORLGGEN-UHFFFAOYSA-N 332.360 1.416 0 1 EDAF Nc1nc(O)c2[nH]cc(CCCCC(F)(F)P(=O)(O)O)c2n1 28823715 OISKFAFOKMNXNK-UHFFFAOYSA-N 336.235 1.729 0 1 EDAF in-vitro CC(=O)OC1=C2C(=C[C@@](C)(O)CC=C=C(C)C[C@@H]2OC(C)=O)OC1=O 2356644385 DNJZYPRCBNYJEQ-ZIFSYXBVSA-N 348.351 1.822 0 1 EDAF CNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1 40938855 LDGNCLMLMHSOCB-UHFFFAOYSA-N 330.413 1.728 0 1 EDAF Cc1cccc(NC(=O)c2nn(C)c(OC3CCNCC3)c2C)n1 95604703 FUHSHDPQMRXPAY-UHFFFAOYSA-N 329.404 1.815 0 1 EDAF c1cnc(N2CC[C@@H]3CN(Cc4ccncc4)CCO[C@H]3C2)nc1 299841716 CNTJAKSRKCRLKX-SJORKVTESA-N 325.416 1.599 0 1 EDAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586950512 IKOPTAFCLVNNHJ-UHFFFAOYSA-N 333.373 1.876 0 1 EDAF CCOC(=O)CCCC(=O)NC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587387801 SLQRZYKAJAVWPA-LBPRGKRZSA-N 348.399 1.761 0 1 EDAF CCOC(=O)[C@H]1CN(CC)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392826 DMYVIOOWGOPROR-XIKOKIGWSA-N 346.383 1.323 0 1 EDAF COc1cc(OC)c(CN[C@@H](Cc2cnc[nH]2)C(=O)O)c(OC)c1 1772643639 QIWHDCYPCAJGKO-ZDUSSCGKSA-N 335.360 1.221 0 1 EDAF CCOC(=O)Cc1cccc(Cn2cnc3c2NC=NC[C@H]3O)c1 13807651 QIVGAHPWPDZIGR-CQSZACIVSA-N 328.372 1.524 0 1 EDAF Cc1ccc2c(c1)OC(N)=C1C(=O)N(CCCN(C)C)C(=O)C[C@@H]12 206390558 ZRRSQJPDILXYFT-CYBMUJFWSA-N 329.400 1.352 0 3 EDAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@H]3O 4097638 QAHZAHIPKNLGAS-QMJNRFBBSA-N 331.368 1.195 0 1 EDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(\O)OC[C@@H]1CCCO1 104046138 GLZPFEMHWPQHCC-IGHNDMBVSA-N 345.351 1.199 0 1 EDAF CC[C@H]1[C@@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100376965 CJDRUOGAGYHKKD-JRJZJSBYSA-N 326.440 1.555 0 1 EDAF in-man Cn1c(CO[C@@H]2CN(S(C)(=O)=O)C[C@H]2F)nc2ccccc21 2356299123 XTVHIKCVKPWHGJ-ZWNOBZJWSA-N 327.381 1.072 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@H]31 2356481160 GAZBADKQZDXFCT-XSLAGTTESA-N 331.368 1.305 0 1 EDAF CC[C@H](C)[C@H](O)C(C)=C[C@@](C)(O)c1oc(=O)c(C)c(O)c1CO 2356489734 HVGOTNBMFWSXLX-SIXIKZCJSA-N 326.389 1.707 0 1 EDAF COc1cc(OC)c2c(c1)C(=O)O[C@@H]2c1coc(C[C@H](C)O)cc1=O 14828360 HHVGNERHSSAHHN-HUTHGQBESA-N 346.335 1.840 0 1 EDAF biogenic COc1ccc(NC(=O)OC[C@@H]2CSCCS(=O)(=O)N2)cc1 72136834 SRVODNQTGJNLKS-LLVKDONJSA-N 346.430 1.279 0 3 EDAF COc1ccc(/C=C/C(=O)NC[C@H](O)c2ccc(O)cc2)cc1O 84670041 YMUNILWOTSCYLI-CFZDNBDDSA-N 329.352 1.969 0 1 EDAF COc1nc2c(cc1C(=O)NCCCc1nnc(N)s1)CCC2 91526820 SUJVKPSXYHGORI-UHFFFAOYSA-N 333.417 1.375 0 1 EDAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1 95797109 IJTKMLXRXDTJHN-ZZCKCESHSA-N 346.427 1.175 0 1 EDAF CNc1ncnc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O 653865367 UGTLRTSZHIZGDS-KZJPANMKSA-N 333.373 1.095 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@@H](O)[C@H](C)O)N1 587827498 JNTJVTKJAXVDHE-VKILUUEFSA-N 348.212 1.266 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(C(N)=O)cnn3c1)O2 587394183 DBXCZWBATOTMLL-CQSZACIVSA-N 337.339 1.425 0 1 EDAF CN(C)S(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587562566 FRUPYHPDLKCXQI-UHFFFAOYSA-N 346.368 1.353 0 1 EDAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392816 DMYVIOOWGOPROR-KPZWWZAWSA-N 346.383 1.323 0 1 EDAF Oc1ncnc2[nH]c(-c3cncc(I)c3)nc12 587184951 NXMSFPXRVWVAQY-UHFFFAOYSA-N 339.096 1.725 0 1 EDAF O=C1CCC(=O)N1c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167327229 UPFJEHNXTSVZTO-UHFFFAOYSA-N 337.379 1.893 0 1 EDAF CC(C)c1cc(C(=O)N2CC[C@H](C(=O)NCc3cnn(C)c3)C2)n[nH]1 1772573644 CQMZJIILHVIKFH-ZDUSSCGKSA-N 344.419 1.045 0 1 EDAF COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3n2)cc1 5889207 ZEWBCNIXCRTRSS-UHFFFAOYSA-N 331.357 1.031 0 1 EDAF CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O 584639854 WMLLUHFTFWNDCD-NSHDSACASA-N 329.356 1.390 0 1 EDAF CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CCOCC2)C1=O 218519 VWCNBYZMRVCOQU-ZDUSSCGKSA-N 338.791 1.703 0 1 EDAF COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCCO1 1379744 OZWJXKJMNCNUBK-HIFRSBDPSA-N 347.415 1.987 0 3 EDAF COc1cc2c(c3c1OCO3)[C@@H](C)N(Cc1cnc(N)nc1N)CC2 3816419 NTMLNTRPMUIDQA-SECBINFHSA-N 343.387 1.498 0 1 EDAF O=C(NC1CC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 4128997 HMHAHDZEDSGSDY-ZJOBFFGXSA-N 330.409 1.309 0 1 EDAF C[C@@H]1N=C2Nc3ccc(F)cc3NC(N3CCN(C)CC3)=C2N1C 100668439 SESMSOCPFJYPEB-LLVKDONJSA-N 330.411 1.770 0 1 EDAF O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)nc3n4CCCC3)C(=O)N12 29130483 KURIZNLSKVWYAT-WYOARUQKSA-N 343.368 1.092 0 1 EDAF Oc1ccc2cc1-c1cc(ccc1O)C[C@H](O)[C@@H](O)C[C@H](O)CC2 2356402716 OBZRBUWABURSJK-VMDGZTHMSA-N 330.380 1.726 0 1 EDAF Cn1c(-c2ccccc2)c(I)c(=O)[nH]c1=O 29316955 UVAPIODJHJDZSG-UHFFFAOYSA-N 328.109 1.345 0 1 EDAF CSCC(=O)N1CCN2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1 4270735 UVOSPGSMSFFBSJ-LBPRGKRZSA-N 325.434 1.157 0 1 EDAF biogenic Cc1ncc(C)n2nc(C[C@@H](C)c3nc(N4CCCC4)nn3C)nc12 217372616 DVENYSOCRHJLRA-LLVKDONJSA-N 340.435 1.816 0 1 EDAF N=C(NCCCc1c[nH]cn1)NS(=O)(=O)CCc1ccccc1 49112354 YCQTVOPSJIIHAH-UHFFFAOYSA-N 335.433 1.029 0 1 EDAF CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95797060 MCKMLPQFFKXHQY-OAGGEKHMSA-N 326.437 1.118 0 1 EDAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587385036 BCJUFRJSYDWCTM-DOTOQJQBSA-N 334.372 1.369 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C(=O)O)[C@H](C(=O)O)C1)O2 587408146 NCTGKGJDYSHMAA-VKHBWIJISA-N 333.340 1.867 0 1 EDAF COC(=O)C[C@@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1 587393211 CTLLWBAIJMLJKL-QGZVFWFLSA-N 327.340 1.791 0 1 EDAF Cc1ccc(C(=O)Cc2nc3nc(O)nc(O)c3cc2CCO)cc1 587561090 NMHAUGAYLUOFLN-UHFFFAOYSA-N 339.351 1.705 0 1 EDAF CN(C[C@H]1COCCO1)c1nc2nonc2nc1N1CCCCCC1 12298501 FCABLEZYRQXLGG-LBPRGKRZSA-N 348.407 1.245 0 1 EDAF COc1ccccc1N1CCN(CCCN2C[C@@H]3CCCN3C2)CC1 19332267 YWCWBHPLDXEKQX-SFHVURJKSA-N 344.503 1.945 0 1 EDAF Cc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1 169309417 JNDRPXSRSSAXOX-UHFFFAOYSA-N 346.441 1.635 0 1 EDAF COc1c(O)ccc2c1OC[C@@](O)(Cc1ccc3c(c1)OCO3)C2=O 2356330145 OZIJVSAJWHOOHA-SFHVURJKSA-N 344.319 1.678 0 1 EDAF CN1C(=O)c2ccc(OC(=O)CCc3ccc(N)nc3)cc2C1=O 53299139 OSPQCZJJZMQHLM-UHFFFAOYSA-N 325.324 1.428 0 1 EDAF CC(=O)NCCNC(=O)[C@H]1Cc2c(-c3ccccc3)ccnc2O1 61927689 AUSQEAKJFNFFDC-MRXNPFEDSA-N 325.368 1.304 0 3 EDAF O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(CN1CCCC1)c1ccccc1 26838517 MQGIKBKSVZKOGG-QUCCMNQESA-N 344.455 1.607 0 1 EDAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@H]1[C@H]4C(=O)OC 2356689106 YCKYNHMNVMJPAX-FTJQACKJSA-N 340.423 1.882 0 1 EDAF CC(=O)NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1 40430431 YVMLLWOOFXSHOL-AATRIKPKSA-N 326.356 1.789 0 1 EDAF CO[C@H]1N[C@H](CC/C=C/CCCCC(=O)CCCCO)[C@@H](O)[C@H]1O 95909874 BCADRHSLOIIDGF-QCTUREFASA-N 343.464 1.281 0 1 EDAF biogenic,in-vitro Cc1ccc(CN2CC[C@@H]3CO[C@H](CN4CCN(C)CC4)[C@@H]3C2)o1 299842319 FYGFYXFWWMEPIK-BHIYHBOVSA-N 333.476 1.672 0 1 EDAF CCOC(=O)c1ncc2c(c1N)C(=O)N(Cc1ccccc1)C2=O 653748030 WNYQIPHOTIVUJU-UHFFFAOYSA-N 325.324 1.637 0 1 EDAF CCOC(=O)[C@@]1(/C=C/N(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429565 PVEFBAXSYIOCRR-MWQBXREBSA-N 331.368 1.820 0 1 EDAF O=C1C[C@H](c2nc3cnnc(O)c3[nH]2)CN1Cc1ccc(F)cc1F 587150975 WPTHVOYQQMAEGN-VIFPVBQESA-N 345.309 1.853 0 1 EDAF NC(=O)Nc1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587242442 SZRNASMCTHDKKB-UHFFFAOYSA-N 331.357 1.368 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586893011 UGRILWKBFZTXCQ-SFYZADRCSA-N 335.541 1.458 0 1 EDAF N[C@@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@H]1c1ccccc1F 587153783 CVXLVGYMTJZGDC-QFYYESIMSA-N 346.387 1.691 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3nc(C(F)(F)F)ncc3[nH]2)c1 586930058 NTIGQBQEOOPBFB-UHFFFAOYSA-N 332.267 1.014 0 1 EDAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401610 UFPTVRYXEAYVBF-WSNIDQKUSA-N 344.411 1.937 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587141800 CBNVKHGPYAOBGX-UHFFFAOYSA-N 335.316 1.715 0 1 EDAF Cc1nc2nc(O)nc(O)c2cc1CCOc1ccccc1C(N)=O 587554678 MZUYIYPJPVOYSL-UHFFFAOYSA-N 340.339 1.465 0 1 EDAF COC(=O)CSC[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963036522 TXFQOHLHXAEERL-APPDUMDISA-N 334.441 1.861 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(C(=O)c3cccs3)nn2)cc1 1857633109 IFBXOAPCASONIE-UHFFFAOYSA-N 334.382 1.207 0 1 EDAF CN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 8476 OLAGJLWUNWVRMJ-UHFFFAOYSA-N 342.399 1.369 0 1 EDAF CCNC(=N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1 20100 IKCFMJQBMRIICB-ZDUSSCGKSA-N 346.387 1.095 0 1 EDAF Cc1ccc2c(c1)N(CCC(=O)NC[C@@H]1CCCO1)C(=O)[C@@H](C)O2 423220 VJMZQLGOFMMVKW-KGLIPLIRSA-N 332.400 1.794 0 1 EDAF CCN(CC)C(=O)CCS(=O)(=O)c1cccc2nsnc12 2496254 KJWRPULYKVMIJD-UHFFFAOYSA-N 327.431 1.724 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1F 4142903 UKTZPUANWLOTRE-OJXGSEEGSA-N 328.343 1.961 0 1 EDAF CC(C)(C)c1ccccc1N1CCN(C(=O)Cc2nnn[nH]2)CC1 114543547 NHHIJGZBBDURFV-UHFFFAOYSA-N 328.420 1.389 0 1 EDAF COc1cc([C@H]2Oc3cc(O)cc(OC)c3C(=O)[C@H]2O)ccc1O 2356425575 OOHNGBDTRILAQG-IAGOWNOFSA-N 332.308 1.792 0 1 EDAF CNC(=O)[C@H](c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NC(C)C 2356647357 JRJXUNMVIFWVSO-CVEARBPZSA-N 333.432 1.471 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@@H](O)[C@@H]21 2356857814 SMXLQFFZIGGYHT-DQSLCOISSA-N 338.444 1.961 0 1 EDAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](C)CN2 82212128 IXMYDUFTKKSHJJ-CYBMUJFWSA-N 343.431 1.898 0 1 EDAF CC[C@@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO)C(=O)O 95635544 TXHIPUZLOILIIU-MYDQCARLSA-N 339.432 1.916 0 1 EDAF in-vitro C/C=C\C=C\C(=O)O[C@H]1CC/C=C/[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 238782344 TXPRZPDVUZCNLB-DVJWKACZSA-N 338.400 1.814 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2[C@]3(C)CC=C[C@]4(C)C(=O)O[C@H]([C@@H]43)[C@H]3O[C@]213 257493708 NKOJSPXFEJGWKH-RYVYGQGGSA-N 346.379 1.132 0 1 EDAF C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)C[C@@H](C)C1=O 653780488 NZMSADXKDPFLDP-OLZOCXBDSA-N 347.390 1.258 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586907364 HATKRBFUTSTYMW-JTQLQIEISA-N 337.401 1.622 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(=O)O)ccc3[nH]2)c1 586936795 VCSBSXXKRKWFBG-UHFFFAOYSA-N 348.384 1.943 0 1 EDAF O=C(O)CNCCNCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587229573 ZBUWTEQKDQYRQY-UHFFFAOYSA-N 334.273 1.485 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(CC(=O)N(C)C)[nH]c2c1 587197131 JNBXQXIOCCSDCR-UHFFFAOYSA-N 338.433 1.224 0 1 EDAF COC(=O)c1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2cn1 587962800 ZJTXKRUEWISBQH-UHFFFAOYSA-N 325.324 1.962 0 1 EDAF CCCc1c(O)ccc2c1O[C@@H]([C@H](O)COP(=O)(O)O)CC2=O 587485979 KZSOHQCNWBTSER-CHWSQXEVSA-N 346.272 1.149 0 1 EDAF CC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)NC(=O)N[C@]1(O)C(F)(F)F 79365 AOKAHANRACBORW-HOSYDEDBSA-N 338.232 1.775 0 1 EDAF CN1CC[C@](C)(O)[C@H]([C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)C1 962930417 XYXGRDKWDSSVGZ-YZGWKJHDSA-N 345.487 1.452 0 1 EDAF O=C(O)c1ccccc1CCCCc1c(O)nc(O)nc1C(=O)O 1772592324 JHVWEDGWDZTMNH-UHFFFAOYSA-N 332.312 1.850 0 1 EDAF N=C1NC(=N)N(OCCCOc2ccccc2)C2(CCOCC2)N1 1772587486 GERBTOMXLGTCSX-UHFFFAOYSA-N 333.392 1.258 0 1 EDAF COc1ccc(C(=O)O)cc1CCCn1cnc2c1NC=NC[C@H]2O 13807561 WQJROGPLMNIBAW-CYBMUJFWSA-N 344.371 1.710 0 1 EDAF COC(=O)c1ccc(OC)c(CCn2cnc3c2NC=NC[C@@H]3O)c1 13807672 GARRQDACTXQNRE-ZDUSSCGKSA-N 344.371 1.408 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N13)N4C 19361256 VOUMVHRRAVBACH-RXCQEBQVSA-N 330.384 1.106 0 1 EDAF NC(=O)Cn1cc(-c2cc3c(-c4cccc(F)n4)n[nH]c3cn2)cn1 205256280 HTIXDHPEQICXCW-UHFFFAOYSA-N 337.318 1.508 0 1 EDAF Cc1ncsc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 1857748505 QPXJBOJJVQGCBT-KTRBRXNASA-N 332.381 1.982 0 1 EDAF O[C@H]1CCN(Cc2nc(C3(O)CCN(C4CCC4)CC3)cs2)C1 2356350896 MCGCCFOXHDVIMH-AWEZNQCLSA-N 337.489 1.546 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@](C)([C@H]1CC[C@](C)(O)[C@@H](O)C1)O2 27558243 UZFNIGMSWUTAOE-BFTUZXOVSA-N 336.384 1.999 0 1 EDAF COc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1 29561035 XUXGOZCYDGKFLV-FQEVSTJZSA-N 340.423 1.911 0 1 EDAF CC[C@H](C)C(=O)OCc1ccc([C@@](O)(CO)COC(C)=O)c(O)c1 2356762595 HOBFKDUWYXUJHR-APPDUMDISA-N 340.372 1.225 0 1 EDAF Clc1ccc2c(NC3=NC[C@]4(CN5CCC4CC5)N3)ncnn12 210857163 OYEJQWOXIANAAQ-OAHLLOKOSA-N 331.811 1.218 0 1 EDAF CCCCn1nc(-c2ccc(C)s2)nc2c(=O)n(C)c(=O)nc1-2 43060762 VTKCLLJBBDNXNR-UHFFFAOYSA-N 331.401 1.674 0 1 EDAF NC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1 40915554 PKTMQSKBGCPRGD-INIZCTEOSA-N 327.384 1.797 0 1 EDAF in-vivo Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NCc1ccccn1 82203517 QVIVOYLONBCEEP-CYBMUJFWSA-N 326.404 1.494 0 1 EDAF NC(=O)Nc1sc(-c2cccc(O[C@@H]3CCNC3)c2)cc1C(N)=O 96933793 XHUSGSUWISLEJZ-LLVKDONJSA-N 346.412 1.745 0 1 EDAF CC[C@@H](CN1C=CN(C)/C1=C/N=O)NS(=O)(=O)C(F)(F)F 148117013 FQUBFDFXMMWURB-HWPCKVLBSA-N 328.316 1.488 0 1 EDAF C[C@@]1(CO)[C@H]2C[C@H](O)[C@@]34C=C[C@@](C)(CC[C@H]3[C@]2(C)CC[C@H]1O)[C@@H]4O 238774172 UFORQAKQJLDUDD-HTYYFBMYSA-N 336.472 1.860 0 1 EDAF CCCc1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95904280 OBEUGXKLALYBFY-PMPSAXMXSA-N 336.436 1.055 0 1 EDAF CC(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95907231 LKTMDJSROCOVAF-HRCADAONSA-N 326.437 1.118 0 1 EDAF Cc1cnc(N2CC[C@H](N3CCOCC3)[C@@H]2Cc2ccncc2)nc1 299842242 DSRFSTYPJMWRAL-ROUUACIJSA-N 339.443 1.702 0 1 EDAF N=c1[nH]cc2nc(C3CCN(c4nccnc4Cl)CC3)nc-2[nH]1 587085172 OTLHJPWYINESQJ-UHFFFAOYSA-N 330.783 1.544 0 1 EDAF COC(=O)C[C@@H](C(=O)OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445100 WPDCVKGIUHLISC-SOZUMNATSA-N 348.351 1.554 0 1 EDAF NC(=O)C1CCN(C(=O)[C@@H]2CCC(=O)N(CC3CCCCC3)C2)CC1 11933714 FDKRUNLKYYHTJO-MRXNPFEDSA-N 349.475 1.529 0 3 EDAF Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)C3)CC2)c1 1857582587 VYINXPKZNRFFRK-UHFFFAOYSA-N 343.406 1.972 0 1 EDAF CC[C@H](O)CNC(=O)C1(N2CCN(CC)CC2)Cc2ccccc2C1 23372872 VCRFCTFHTNAQLD-SFHVURJKSA-N 345.487 1.049 0 1 EDAF CC=C(C)COC[C@H]1O[C@@H](OCC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356462010 BLMQKSAUCLZUFD-BPKGMFCQSA-N 346.420 1.020 0 1 EDAF CO[C@@H]1N=C(CCCCCCCCC(=O)CCCCO)[C@@H](O)[C@H]1O 2356684005 JMFIGACKFZTNPF-KURKYZTESA-N 343.464 1.988 0 1 EDAF O[C@@H]1[C@@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356733608 KDUAWALIFWOTGX-JKJDWNRSSA-N 335.791 1.352 0 1 EDAF O=C1[C@H]2CCCN2C(=O)N1CCCNC[C@H]1CCc2ccccc2O1 35845954 OUVMOPNMMNGSPW-HZPDHXFCSA-N 343.427 1.787 0 1 EDAF Cc1ccc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 210654580 VALAUVHMCIZSTQ-UHFFFAOYSA-N 325.420 1.860 0 1 EDAF COc1c2occc2c([C@H](O)[C@H](O)C(C)(C)O)c2ccc(=O)oc12 14765659 KKURXOIGLKTDKW-LRDDRELGSA-N 334.324 1.713 0 1 EDAF biogenic CN1CCN(Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1 49113988 KBEFMADEMWRMCL-UHFFFAOYSA-N 349.438 1.872 0 1 EDAF O=C(O)c1c(F)ccc2c1OB(O)[C@@H](Sc1nncs1)C2 1911576297 KJTIZQKAMZFMTQ-ZETCQYMHSA-N 326.139 1.491 0 1 EDAF C[C@@H](C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576018 WITLLQNHGCJKLG-LBPRGKRZSA-N 345.447 1.613 0 1 EDAF CC(C)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@H]13 257461979 KDORDIOOUCRJPK-OWKMBEPOSA-N 346.379 1.130 0 1 EDAF Cc1nc(CN2C[C@H]3CN(C(=O)c4ccco4)C[C@@H]3C2=O)cs1 299843936 ZZKMUJPWTHFHPW-AAEUAGOBSA-N 331.397 1.775 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccnc(O)c3[nH]2)s1 587024256 RISZHWVCUZSXMV-UHFFFAOYSA-N 348.388 2.453 0 1 EDAF O=C(O)CNCCNCc1nc2cccc(OC(F)(F)F)c2[nH]1 587229582 ZDUFVWSBHDVASH-UHFFFAOYSA-N 332.282 1.225 0 1 EDAF O=C1c2cc(F)ccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21 13755802 CHGMUIFYIZMKSP-UHFFFAOYSA-N 330.340 1.553 0 1 EDAF C[C@H](O)[C@@]12CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]1C(=O)CO2 1857578028 XIZIRVXEITVQCK-FDVIWLFQSA-N 326.396 1.806 0 1 EDAF CS(=O)(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 2356306605 ONUQHQDIJBLKOE-JTQLQIEISA-N 340.323 1.140 0 1 EDAF COc1ccc(C=c2c(OC)nc(=Cc3ccccc3)c(=O)n2C)cc1 2356383437 NCBOROGHSUXZPE-UHFFFAOYSA-N 348.402 1.455 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]341 26266457 QZYZSIRGEVMEPZ-ZJHALOJTSA-N 325.408 1.978 0 1 EDAF O=C(Nc1nccs1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 61930233 PBPDMVJUSGKCBO-DJLDLDEBSA-N 327.387 1.035 0 3 EDAF O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccncc1 43073311 XDJBPOOLDFAUJA-UHFFFAOYSA-N 334.379 1.821 0 1 EDAF CCN1C=CN(CCN(C)S(=O)(=O)C(F)(F)F)/C1=C\N=O 137900083 HVFQKNZVBYEBFY-HJWRWDBZSA-N 328.316 1.442 0 1 EDAF CCC(=O)NC[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CCC1 95895845 USKATFAIQYPQIB-RYRKJORJSA-N 330.428 1.668 0 1 EDAF CC(C)CS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 261139920 MWVPRKLUXDJOMU-TXEJJXNPSA-N 337.449 1.501 0 1 EDAF Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21 299856586 JZMZMJWZUCNYNN-UHFFFAOYSA-N 343.346 1.788 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)C2 587615114 WAIYSKVQOQWJSI-WMLDXEAASA-N 346.360 1.911 0 1 EDAF O=C1COc2cc3[nH]c(CSc4nc(O)cc(O)n4)nc3cc2N1 586967251 VOZMCSCVIKQUNI-UHFFFAOYSA-N 345.340 1.387 0 1 EDAF Cc1nc2[nH]c([C@@H](N)CCCNC(N)=O)nc2cc1Br 587259655 LHSMTGJXMIWDLW-QMMMGPOBSA-N 341.213 1.477 0 1 EDAF Cc1ccc(NC(=O)CSCCc2nc3c[nH]c(=N)[nH]c-3n2)cc1 586970711 OTLRTBYITDMLKK-UHFFFAOYSA-N 342.428 1.940 0 1 EDAF Cc1c2c(nn1C)[C@@H](c1cnc(NC(C)C)nc1)N[C@H](C(=O)O)C2 962704938 DXEDWCJSHJREAG-QWHCGFSZSA-N 330.392 1.027 0 1 EDAF CCc1cc([C@@H](O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5887542 PTTZDJHIGODSAZ-HNNXBMFYSA-N 326.352 1.575 0 1 EDAF CC(=O)N[C@@H](Cc1ccc(O)cn1)C(=O)NCc1cccc(F)c1 12946826 BBGVBQQNZWJFJL-INIZCTEOSA-N 331.347 1.290 0 1 EDAF CC(=O)OC[C@H]1O[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1OC(C)=O 13783014 DKMYMXJQJJGTRY-JLJPHGGASA-N 334.324 1.906 0 1 EDAF O=c1[nH]c2ccc(N3CCOCC3)nc2nc1Cc1ccc(F)cc1 233597 IXZVNCHPATYTTJ-UHFFFAOYSA-N 340.358 1.885 0 1 EDAF O=C(Nc1cccnc1)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 4919383 BTOWJQRORQUSEA-ZDUSSCGKSA-N 346.412 1.516 0 1 EDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356296079 KDZMFYOULOCLSR-ZKXLYKBJSA-N 331.416 1.698 0 1 EDAF O=C(O)c1ccc(OC[C@@H]2SCCN2C(=O)Cn2ccnc2)cc1 27562124 GGIYFRWWYWYZIO-HNNXBMFYSA-N 347.396 1.562 0 1 EDAF COCCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 103268992 VHZAWGKMDIWLSS-INDMIFKZSA-N 345.395 1.419 0 1 EDAF CO[C@@H]1C[C@@H]2CCN(C)[C@@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4 2356482599 OLKFANWXSFZICZ-XOQSRABJSA-N 331.368 1.777 0 1 EDAF COC(=O)[C@@]12COC[C@@H](c3c1[nH]c1ccccc31)[C@]1(O)CNCC[C@H]12 2356663394 DOXPGQDQGREMMW-VBBPLHNESA-N 342.395 1.047 0 1 EDAF CO[C@H](Cc1ccc(O)c2c1[C@H](C[C@H](O)[C@@H](C)O)OC2)C(C)(C)O 2356790608 FTRQCIMMGHWQLZ-GCUJQHFUSA-N 340.416 1.424 0 1 EDAF CN1C(=O)N=C(Nc2nc(Cc3ccc4c(c3)OCO4)cn2C)C1=O 13216931 DNQGARKMDHLOGM-UHFFFAOYSA-N 341.327 1.142 0 1 EDAF biogenic CNc1nc(N2CCC[C@@H](CO)C2)nc2cc(OC)c(OC)cc12 82136554 UAWGVSYAXDSOEY-LLVKDONJSA-N 332.404 1.897 0 1 EDAF CSCC[C@H]1NC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O 85557349 IUKNMXSZFBOCPX-NEPJUHHUSA-N 338.385 1.061 0 1 EDAF O=C(Nc1cnn(S(=O)(=O)c2ccsc2)c1)c1ccccn1 198768408 FOSFPMDXYCJXNT-UHFFFAOYSA-N 334.382 1.829 0 1 EDAF COc1ccc2c(c1OC[C@H](O)CNC(C)(C)C)CO[C@H](C)C2=O 96908431 GAHLUZGNAVVXLH-VXGBXAGGSA-N 337.416 1.924 0 1 EDAF O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95907293 LWJLSYVKUAPPGR-BZUAXINKSA-N 330.384 1.226 0 1 EDAF O=C(Nc1nn[nH]n1)[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1 621478312 NXVJMSCGKSPTNP-CYBMUJFWSA-N 343.368 1.353 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2nc(Cl)c[nH]c-2n1 586944507 KTHZAJGUCKHDMO-UHFFFAOYSA-N 341.780 1.576 0 1 EDAF COC(=O)c1cc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963491449 NVWSCZKLDDAMFM-KPZWWZAWSA-N 344.367 1.678 0 1 EDAF O=C(O)C[C@@H](SCC(=O)N[C@H]1CCCc2ccccc21)C(=O)O 5413186 ICZGBGUUSNTZFF-QWHCGFSZSA-N 337.397 1.841 0 3 EDAF CC(C)NC(=O)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 6877503 KFRXNVHJADMHJU-INIZCTEOSA-N 343.427 1.548 0 1 EDAF CO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@@H]2[C@@H](CCN2C)C[C@H]1O 2356483422 KDFFHQWIQPWMSY-QNRIEBEKSA-N 335.400 1.091 0 1 EDAF COc1ccc(C=CC(=O)NC[C@@H](O)c2ccc(O)cc2)cc1O 2356569497 YMUNILWOTSCYLI-MRXNPFEDSA-N 329.352 1.969 0 1 EDAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CCC[C@@H]12 2356757102 QWLVLKBPONBFQZ-BSXFFOKHSA-N 339.432 1.663 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C=c3ccc(OC)c(O)c3=CN1CC2 2356871972 YNFKYLRKSQQHTD-INIZCTEOSA-N 339.391 1.550 0 1 EDAF CC(C)Oc1cc(N2CCOCC2)nc2c(-c3nn[nH]n3)nccc12 1911585677 ZBRVXZMZJPEVCG-UHFFFAOYSA-N 341.375 1.434 0 1 EDAF O=S1(=O)c2ccc(N3CC[C@H](O)C3)cc2OCCCN1C1CC1 96019204 ZCTFGHWCJSQHQP-AWEZNQCLSA-N 338.429 1.193 0 3 EDAF CC(=O)Nc1cccc2c1O[C@@H](CN(C)C(C)=O)[C@H](C)CN(C)C2=O 95661099 DUECHKFPKCDVDJ-BZNIZROVSA-N 347.415 1.592 0 1 EDAF CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1 253915816 BZFQBRSDORUYAB-YDMUCJKGSA-N 327.444 1.557 0 1 EDAF in-vivo CS(=O)(=O)N1C[C@@]2(CCCN(C3COC3)C2)Cc2ccccc21 299850613 CEILSTCFBRLZED-KRWDZBQOSA-N 336.457 1.490 0 1 EDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(F)cc3[nH]2)c1 586936502 PWKKPPJXFNYATB-UHFFFAOYSA-N 348.359 1.133 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(F)c(F)c2[nH]1 586923842 YAKLXOBOBCFRSR-UHFFFAOYSA-N 326.328 1.690 0 1 EDAF CN(CCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 12475921 CYDWSHFDWGJCFT-MRXNPFEDSA-N 325.478 1.432 0 3 EDAF COC(=O)CCCC[C@H]1SC[C@H](NC(=O)OC)[C@@H]1NC(=O)OC 13116839 PIBDLFSMWIKWTO-UMNHJUIQSA-N 348.421 1.284 0 1 EDAF CC1=Nc2nnnn2[C@H](c2ccncc2)[C@@H]1C(=O)Nc1cccnc1 169687841 QGQAVEGTYWNIPM-ZIAGYGMSSA-N 334.343 1.413 0 1 EDAF CS(=O)(=O)c1ccc(Cc2nnnn2-c2ccc(CO)cc2)cc1 1857570100 WTYAEYRSAHDFQD-UHFFFAOYSA-N 344.396 1.149 0 1 EDAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@@H]1C)N1CC[C@H]3[C@]41C 2356401430 DXTOAXQEIBYHNK-GSBURIDISA-N 345.395 1.919 0 1 EDAF Cc1cccc(-n2nnn([C@H]3CC(=O)[C@@H]4OC[C@@H]3O4)c2=S)c1C 101082520 XTYSWVFUHYWRRK-FPMFFAJLSA-N 332.385 1.671 0 1 EDAF CNS(=O)(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F 114399550 SHKIYJISKVCPPR-UHFFFAOYSA-N 341.393 1.624 0 1 EDAF CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC(F)C3)c(F)c2)C(=O)O1 28708294 HNGIVDORHOJCIY-NSHDSACASA-N 343.305 1.584 0 1 EDAF C[C@H]1ON=C(c2ccccn2)N(Cc2ccc3c(c2)OCO3)C1=O 61906644 DASFGLGSGRSRAG-LLVKDONJSA-N 325.324 1.919 0 3 EDAF NC(=O)c1cccc([C@H]2C[C@@H]2C(=O)N2CCN(C3CCC3)CC2)c1 43202991 FKFVDFPNTZKTDS-SJORKVTESA-N 327.428 1.586 0 1 EDAF Cc1cc(=O)n(CCCOc2ccc(F)cc2)c(N2CCNCC2)n1 45289650 OKEVZZDODQLXEL-UHFFFAOYSA-N 346.406 1.570 0 1 EDAF C[C@@H]1COc2cccc(N3CCSCC3)c2S(=O)(=O)N1C 96020526 HBFQDVRGPPHCGR-LLVKDONJSA-N 328.459 1.641 0 3 EDAF COc1cc(-c2nc3cncnc3[nH]2)ccc1OCC(=O)NC(C)C 587221999 XIOKUTSLRSFTSK-UHFFFAOYSA-N 341.371 1.932 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(CO)cc3[nH]2)cc1 586945982 FENGNQAUHLIYNU-UHFFFAOYSA-N 345.424 1.749 0 1 EDAF O=C1C[C@@]2(C=C(CO)O[C@H](CO)C2=O)Oc2c1ccc1c2CCCC1 587536192 RPTFSFRBEXPBET-VQIMIIECSA-N 344.363 1.106 0 1 EDAF CC[C@]1([C@H](N=O)C(=O)OC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963506913 GGXNSYBRRMDOQW-GHJWDPDVSA-N 336.344 1.213 0 1 EDAF CC[C@H](CC(=O)O)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1 13763279 FUSBHHUAUAZKDM-CHWSQXEVSA-N 346.387 1.223 0 1 EDAF C[C@H](O)C[C@@H]1C[C@@H]2N[C@@H](C[C@@]23C(=O)N(C)c2ccccc23)[C@@H]1CO 14417402 XPPHWJNQDGTLDY-TZWUEZEISA-N 330.428 1.031 0 1 EDAF biogenic,in-vitro CC[C@H](CN1C=CN(C)/C1=C\N=O)NS(=O)(=O)C(F)(F)F 209131496 FQUBFDFXMMWURB-GTUWVTDSSA-N 328.316 1.488 0 1 EDAF N[C@H]1CCN(c2cc3c(cc2F)n2ncnc2c(=O)n3C2CC2)C1 1857641826 RHHCTNLLLQCYIV-VIFPVBQESA-N 328.351 1.056 0 1 EDAF CC(=O)O[C@@H]1C(=O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 14583889 KUWWSXKQWRFLOI-RCCFBDPRSA-N 327.336 1.528 0 1 EDAF COc1cc(C)cc([C@@]2(O)NC(=O)c3c(OC)cc(O)cc32)c1OC 2356328180 PXAGUFKQQFOQDV-GOSISDBHSA-N 345.351 1.663 0 1 EDAF Cc1c(-c2ccccc2)nc2nc3c(ncn3COCCO)c(O)n12 27426206 UMTQZDGIADNQBV-UHFFFAOYSA-N 339.355 1.726 0 1 EDAF Nc1nc2c(nc(Br)n2[C@H]2CCc3ccccc32)c(=O)[nH]1 26017494 FIXJBTIAWXSAGD-VIFPVBQESA-N 346.188 2.000 0 1 EDAF CC=C(C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)C(=CC)CO)[C@@H]12 2356593147 YMUQRQKYYOWGPN-OAGGEKHMSA-N 337.416 1.440 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)C3CCCCC3)CCN2C1=O 2356619833 VLZRQGSMTGIWRF-JYJNAYRXSA-N 349.475 1.587 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccccc3-c3nn[nH]n3)CC[C@H]2CN1 36011791 PHLGBICBLKKAEE-OHTBPHCPSA-N 327.388 1.813 0 1 EDAF O=C(Nc1cnccn1)[C@H]1CC[C@H]2[C@@H](CCN2Cc2nccs2)O1 299842729 JKVZLESXRPRYBR-YNEHKIRRSA-N 345.428 1.694 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)C(F)(F)Br 587369056 SHNVUTXOTLDPHI-UHFFFAOYSA-N 334.076 1.535 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cncnc3[nH]2)cc1 586927822 XWBJFASIDVJOPX-UHFFFAOYSA-N 330.369 1.572 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(CCO)c1C)[C@@H](C2)C3=O 587431157 ISKSXVOKSWVDLN-SCLBCKFNSA-N 328.368 1.990 0 1 EDAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)N1CCOCC1)[C@@H](C2)C3=O 587444446 PVXXEIQZGYDONV-UGSOOPFHSA-N 331.368 1.450 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nnn(C)n2)N1 587757253 GPHPZDOPVWCQQS-KBUNVGBDSA-N 326.173 1.735 0 1 EDAF CC(C)(C)C(=O)C[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963210250 ZCIJPZOJCHGTOW-AVGNSLFASA-N 344.415 1.214 0 1 EDAF CCOC(=O)[C@@H]1Oc2cccc(OC[C@H](O)CNC(C)C)c2[C@@H]1C 1772601079 GWVSFUQNNCQLAC-OGHNNQOOSA-N 337.416 1.852 0 1 EDAF CCOC(=O)c1noc2nc(C)nc(N3CCC4(CC3)OCCO4)c12 15735200 ITNIOPLAELFYPI-UHFFFAOYSA-N 348.359 1.446 0 1 EDAF C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356345670 XLKCBPRCWUMKHY-IITUXSPASA-N 334.409 1.034 0 1 EDAF CC=C1C[C@H](C)[C@](C)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23 2356352765 AHGMFTIZARTTLV-XJTZBENFSA-N 349.427 1.440 0 1 EDAF O=C(NC[C@H]1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1 6893635 WOWNEMKIRQJRKW-GFCCVEGCSA-N 341.433 1.098 0 1 EDAF CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CSCC1CCCCC1 27984806 QXGCHERXZDRDDL-IACUBPJLSA-N 346.493 1.056 0 1 EDAF CN(CCO)CCCCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O 27564631 MSJNXOZCEKXFDQ-HXUWFJFHSA-N 344.455 1.724 0 1 EDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)cc3)c2n1 28571418 ZAYYMJYVFQGVRV-UHFFFAOYSA-N 342.403 1.971 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12 4236024 FKDCVRKBASPFPM-ZDUSSCGKSA-N 325.324 1.199 0 1 EDAF biogenic COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cnn2n1 71316516 VHHFFMLBUSZAHE-UHFFFAOYSA-N 343.339 1.995 0 1 EDAF CCc1nc(CN2CCC[C@@H](NCc3nc4cccnc4[nH]3)C2)no1 72269936 ILZWSRJWNVASIA-GFCCVEGCSA-N 341.419 1.658 0 1 EDAF COc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 95598278 NJLQPMNFRKDJIR-VMPITWQZSA-N 325.368 1.755 0 1 EDAF COc1cc(C=O)ccc1OC(=O)COC(=O)c1ccc(O)cc1O 473088005 HEWWCXUECUFQHO-UHFFFAOYSA-N 346.291 1.681 0 1 EDAF CC(C)COC(=O)N1CC(=O)N(CCCc2ccccc2)C[C@H](O)C1 299864144 MBDIHHPSEYJAIF-KRWDZBQOSA-N 348.443 1.917 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 587232092 SYFJNYCKRZYEIE-NEPJUHHUSA-N 344.415 1.698 0 1 EDAF O=C1Cc2cc3c(O)nc(O)nc3nc2CCN1Cc1ccccc1 587558270 QBFXBFWXHSIQSJ-UHFFFAOYSA-N 336.351 1.563 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccnc(O)c3[nH]2)cc1 586947157 VDEQBPJEKISLKB-UHFFFAOYSA-N 332.385 1.357 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cccn3c(=O)ccnc23)N1 962905018 WIZYLMPKAHXARL-BBRMVZONSA-N 339.326 1.522 0 1 EDAF C=C1NC(=O)C([C@@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)=C(C)N1 963609751 OFMBKKANYACSKZ-GIGQVBGESA-N 343.427 1.918 0 1 EDAF COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CC[C@H](O)C3 5599913 LCAHPIFLPICNRW-LLBUTXAOSA-N 333.428 1.478 0 1 EDAF in-man COc1ccc(-c2[nH]ncc2CN(C)C[C@@H]2COCCO2)c(OC)c1 12302294 XFBCTYYOOGPKRX-OAHLLOKOSA-N 347.415 1.941 0 3 EDAF CNC(=O)C[S@@](=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 13584875 NUWWATJCPPEDJK-DZKLMBRESA-N 342.892 1.870 0 1 EDAF O=C1c2cccn2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1ccccc1F 13781442 OUZICIYDFQJBQJ-KRWDZBQOSA-N 341.298 1.392 0 1 EDAF O=C(O)CC[C@@H](C[PH](O)(O)C(=O)c1cccc(F)c1)C(=O)O 169717115 XQESKMCSWLVTEE-VIFPVBQESA-N 334.236 1.096 0 1 EDAF CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2)nc1C 4218056 JNWSTEWIXVHYNR-UHFFFAOYSA-N 347.396 1.997 0 3 EDAF COC1=CC[C@@]23CCN(C)[C@@]24C[C@@H](O[C@]14O)c1ccc(OC)c(O)c13 2356534546 MLEYOIRGICHLGN-WEZQJLTASA-N 345.395 1.811 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)CC(C)(C)C)[C@@H]2O)cc1 2356657457 HCQPCNZZHRLRSU-JFIYKMOQSA-N 334.460 1.765 0 1 EDAF CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 38424832 UUXXDPWABMNWFB-UHFFFAOYSA-N 337.326 1.346 0 1 EDAF CC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)c1ccncc1 95668383 RUWWBJKXJJIPJN-KZNAEPCWSA-N 339.395 1.187 0 1 EDAF O=c1ccn(CCCCc2cnnn2CCc2ccccc2)c(=O)[nH]1 95552028 PVCTZRDNLPDDMQ-UHFFFAOYSA-N 339.399 1.394 0 1 EDAF CC(C)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]1C(=O)[C@]2(C)O 263590497 NECFHHCSCRZFGN-UHMUHUCWSA-N 339.391 1.954 0 3 EDAF CCCN1C(=O)C(=O)N[C@@H]2C[C@H](c3noc(-c4ccco4)n3)CC[C@H]21 618016498 KTPLTMFRMCXUDL-IJLUTSLNSA-N 344.371 1.703 0 1 EDAF O=C(Nc1cnccn1)[C@H]1CC[C@H]2[C@@H](CCN2Cc2ccccn2)O1 299841996 HOZBBSGGMXYCIF-ARFHVFGLSA-N 339.399 1.632 0 1 EDAF Cc1oncc1C(=O)N[C@H]1CN(Cc2ccoc2)C[C@H]2CCCO[C@@H]12 299842569 SRGGPLQNNUNFDV-HYVNUMGLSA-N 345.399 1.985 0 1 EDAF Nc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1N 586929380 FIAPRPRUBYUFPK-UHFFFAOYSA-N 331.401 1.160 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2c(Br)ccnc2[nH]1 587259759 MICPMXLIFDJFCV-ZETCQYMHSA-N 327.186 1.169 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3cncc(OC)c3[nH]2)CC1 586952741 MWDNCTANYJNJSM-UHFFFAOYSA-N 338.433 1.886 0 1 EDAF Cc1ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2c1 586936132 NIZQVGFMUJDVTM-UHFFFAOYSA-N 344.396 1.302 0 1 EDAF CCCn1c2nc(C34CCC(O)(CC3)CC4)nc-2c2n(c1=O)CCN2 169719757 KFILYGBBJNGQNO-UHFFFAOYSA-N 343.431 1.717 0 1 EDAF COc1ccc(C(=O)NC[C@@H]2COCc3nc4cccnc4n32)cc1 2356300378 UXEIULXIMFNUIN-CYBMUJFWSA-N 338.367 1.941 0 1 EDAF O=C(NCC1(COc2ccccc2)C[C@@H](O)[C@H](O)C1)C1CCOCC1 2356320011 ZRLDTYIXYMMNJP-IAGOWNOFSA-N 349.427 1.110 0 1 EDAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356391620 VMKFTOAHDZMSMX-YEKUOFLBSA-N 345.443 1.928 0 1 EDAF c1coc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCC5CC5)CO[C@@H]34)n2)c1 2356840370 MQGOIDTUQGGHCD-ABFRBSLYSA-N 342.399 1.683 0 1 EDAF O=C1CC[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H]1O 13384140 QYTZDHMMNGJCNX-BFUOFWGJSA-N 328.364 1.935 0 1 EDAF biogenic O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1 96063872 CVZXHIXAUHYZIS-KGLIPLIRSA-N 328.397 1.554 0 1 EDAF N=c1[nH]cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)nc-2[nH]1 587160897 IBGCVYHPANFETC-UHFFFAOYSA-N 344.741 1.816 0 1 EDAF C[C@@]1([C@H](N)NO)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948689 BGGDAVRBRFYBGR-ZIAGYGMSSA-N 345.365 1.836 0 1 EDAF CS(=O)(=O)c1ccc(-n2cc(CO)nc2-c2cccnc2)cc1 13812855 NXBBEMFJLQFDJV-UHFFFAOYSA-N 329.381 1.830 0 1 EDAF C[C@@H]1C[C@@H]2OC(=O)[C@@H](CN(C)CCO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12 1857550635 CKIKMYLUEOVWLV-FINPUMMZSA-N 325.449 1.275 0 1 EDAF COc1cc(C(=O)N=c2cc[nH]cc2)cc(C(=O)N=c2cc[nH]cc2)c1 1857589498 ZABLLMRRDANRMK-UHFFFAOYSA-N 348.362 1.834 0 1 EDAF C[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@@H](CN4)N(C)[C@@H]2CC1 2356307123 YDBLBPTXRXVKIU-CZAMWMTLSA-N 327.428 1.758 0 1 EDAF O=C1C=C[C@@H]2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@H]25)C[C@@H]3CCO 2356377753 KZKMFUPXPDGVQB-DKNAYJOPSA-N 336.435 1.932 0 1 EDAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(C)CC2)cc1 2356290330 PPIJNZWBYWOKJV-GFCCVEGCSA-N 345.399 1.791 0 1 EDAF O=C([C@@H]1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1 103244083 NJFZTKMJPXQEAK-SFHVURJKSA-N 347.503 1.574 0 1 EDAF O=C1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3[C@H]2C1 118089936 NLMVAZXUBGKOGT-CYBMUJFWSA-N 337.339 1.980 0 1 EDAF CC=C(C)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)CO)[C@@H]12 2356522388 GAQBTEYEZLKELC-NVXWUHKLSA-N 335.400 1.361 0 1 EDAF Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Br 34717857 WMKMHOLSSOUFKR-UHFFFAOYSA-N 339.193 1.660 0 1 EDAF CN1CCN(c2cc(-n3cnc(-c4ccccc4)c3)nc(N)n2)CC1 40424471 YRYVYLFOCJZGQS-UHFFFAOYSA-N 335.415 1.663 0 1 EDAF CC(C)C[C@H](NC(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1)C(=O)O 45348242 HSGKJXMTYVREDV-RYUDHWBXSA-N 340.332 1.022 0 1 EDAF COc1cc2nc(N3CCOCC3)nc(NC[C@H](C)O)c2cc1OC 82129594 DHCDEJHEFVXNIL-NSHDSACASA-N 348.403 1.276 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586889045 DVNOOMMTDLOEML-HNNXBMFYSA-N 347.396 1.601 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc3cn[nH]c3cc2[nH]1 586936779 AKWMOCKRZMQSPW-QMMMGPOBSA-N 345.388 1.212 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(COCC(=O)O)[nH]c2c1 587563267 BCFHHMANODLJDC-UHFFFAOYSA-N 341.389 1.195 0 1 EDAF COC(=O)c1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2cn1 586950425 GYDLPUZWNZZNMQ-UHFFFAOYSA-N 346.368 1.783 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(F)c(F)c(F)cc3[nH]2)n(C)c1 586946983 HBLNQAARMNJIGX-UHFFFAOYSA-N 344.318 1.894 0 1 EDAF O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](C(F)F)C2 13686898 RIFYYUBTCQRILJ-SNVBAGLBSA-N 344.305 1.807 0 1 EDAF O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1 5989932 QSZFXNZPZGERLX-QXSJWSMHSA-N 332.425 1.767 0 1 EDAF CNc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C 13818340 IJHSNIJALDIREJ-UHFFFAOYSA-N 327.388 1.788 0 1 EDAF COc1ccc(CN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c(OC)c1 169292131 TVDFWGUKMIRJAD-ZCLORDDRSA-N 325.408 1.964 0 1 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c(OC)c1 169292132 TVDFWGUKMIRJAD-MSGSTOQFSA-N 325.408 1.964 0 1 EDAF COc1ccc(OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 467238 QJQUZGMFGHOPSH-PRRDBKRISA-N 341.363 1.798 0 1 EDAF CC(C)c1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCOCC2)n1 2356289742 YOIKGZKBCVULBD-MLHJIOFPSA-N 349.475 1.269 0 1 EDAF Cn1c(N)nc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc21 103252542 NJUDGLGIRWPONB-UHFFFAOYSA-N 327.392 1.455 0 1 EDAF c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3s2)c1 114592248 ANPUKECNYAXUBD-GFCCVEGCSA-N 327.413 1.944 0 1 EDAF COc1ccc(Cc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1 28002202 LSMAWUMLGXPQEL-HCXYKTFWSA-N 346.379 1.104 0 1 EDAF O=C(O)COCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 28093386 UQMPYAUVQHCHJH-INIZCTEOSA-N 341.363 1.698 0 1 EDAF C[C@@H]1C[C@@H]2[C@@H]3C(C)(C)O[C@@]4(O)C(=O)[C@@]3(C)C(=O)[C@@]23[C@@H]1CC[C@@H](C)[C@@]34O 2356776884 XZRYJRLGKRDBFM-JDZWUDKJSA-N 348.439 1.691 0 1 EDAF CCc1nc(C(=O)N[C@@H](C)C(=O)OCCCCN(C)C)cs1 82070860 XBDPQODCWLUVLA-NSHDSACASA-N 327.450 1.709 0 1 EDAF CN1CCN(c2nc3cnn(C)c3c3nc(-c4ccco4)nn23)CC1 82157820 DGFOJUXGIXXUMW-UHFFFAOYSA-N 338.375 1.023 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@H](C(=O)O)[C@@H]21 587485828 RBVYTXDCMBMHBW-XSGZOBRBSA-N 331.368 1.741 0 1 EDAF Nc1ncc(Cl)nc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587086044 CNFVZKAKMCZVOD-UHFFFAOYSA-N 325.737 1.502 0 1 EDAF CS(=O)(=O)NC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604967 AJSBXXZXGUTBPR-ZIAGYGMSSA-N 349.364 1.272 0 1 EDAF Cc1c(O)ccc2c1[C@@H](c1cnc(S)nc1N)N[C@H](C(=O)O)C2 963547247 ATTCGGHYSLFEMN-JOYOIKCWSA-N 332.385 1.050 0 1 EDAF CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21 1772644772 QUVSIOQKUJUWBB-UHFFFAOYSA-N 331.416 1.796 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccccc1 4845612 SPMAHTVCNJFVHN-AZQPONJRSA-N 339.347 1.220 0 1 EDAF COc1ccn2nc(S(=O)(=O)Nc3cc(F)ccc3F)nc2n1 103211217 QARWQBMAVPKNGD-UHFFFAOYSA-N 341.299 1.212 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)C[C@@H](O)C=CC=CCCC[C@@H](C)O 2356715701 PATFNFIUOVGRBQ-QKPAOTATSA-N 330.421 1.076 0 1 EDAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@H](N)CO[C@H]23)n1 2356839063 MFSJGPJHIOXVDB-UIBBOPPKSA-N 328.372 1.058 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)C3CCCC3)C[C@@H]12 4236019 KMKGJNJFMRVKGW-HNNXBMFYSA-N 327.384 1.482 0 1 EDAF biogenic N[C@@H]1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1 95557010 MPTVBCUATPSHDI-CQSZACIVSA-N 346.398 1.355 0 1 EDAF NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1 96908723 NDLMVZATUZAJOJ-UHFFFAOYSA-N 346.387 1.974 0 1 EDAF CN(C)C(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587028641 UYZYBUKPMKXOEK-UHFFFAOYSA-N 329.385 1.651 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(Br)c(C)c(C)c2[nH]1 586941602 CKDJRHYOXLDYKX-UHFFFAOYSA-N 347.238 1.496 0 1 EDAF O=C(O)CSCC(=O)N1CCN(Cc2ccc(F)cc2)CC1 957654777 RERSMWNIUJWCTR-UHFFFAOYSA-N 326.393 1.288 0 1 EDAF COc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NC[C@@H]2O 13807576 ASEYGGGSZBDRTA-LBPRGKRZSA-N 330.344 1.320 0 1 EDAF CN(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1c[nH]cn1 15962115 HIACOEHZLXODGM-UHFFFAOYSA-N 328.438 1.259 0 3 EDAF CSc1nc(N)c2c(n1)N=C1COC(=O)[C@H]1[C@H]2c1cccc(O)c1 1857580767 ILFQFGIUDIZOHL-GHMZBOCLSA-N 342.380 1.877 0 1 EDAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCO 4152604 FOJOQHOVNCIBPS-RDJZCZTQSA-N 344.367 1.879 0 1 EDAF Cc1ccc(S[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1 6522671 ADXWQPFQSDKRMV-QLFBSQMISA-N 348.424 1.594 0 1 EDAF CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1 59024208 YLKWTTHGTLXHOS-UHFFFAOYSA-N 340.382 1.724 0 1 EDAF CNC(=O)[C@H](NCc1ccc(OCc2ccccc2)cc1)[C@H](C)O 27652624 CNZVZXXYGVKPDE-KBXCAEBGSA-N 328.412 1.851 0 1 EDAF N=C(N)Nc1ccc(NC(=O)c2ccc(NC3=NCCN3)cc2)cc1 84687516 FLDZIFMTOPPUGR-UHFFFAOYSA-N 337.387 1.615 0 1 EDAF C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23 238785589 HKODIGSRFALUTA-RDZZLQOHSA-N 335.400 1.193 0 1 EDAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(F)cc2)C1=O 96914343 LMAJIEZDWRZDCS-OAHLLOKOSA-N 326.327 1.838 0 1 EDAF CCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95893740 OBOZVPJEKHRDHO-TXPKVOOTSA-N 328.412 1.899 0 1 EDAF N=C(N)NC(=O)c1cnn(-c2c(O)ccc3ncccc23)c1C1CC1 299854496 ZRQDDVLITAWLQM-UHFFFAOYSA-N 336.355 1.627 0 1 EDAF O=C(NC1CCCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1 299843285 PUWVIJVBYIMHOE-KFWWJZLASA-N 334.395 1.801 0 1 EDAF Nc1ncnc2[nH]c([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc12 587151238 XPIFLVXWSLSDMJ-VIFPVBQESA-N 344.325 1.729 0 1 EDAF N=c1[nH]cc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)nc-2[nH]1 587111615 NDXYUYJGUOXSPC-UHFFFAOYSA-N 336.277 1.666 0 1 EDAF Cc1cc(C)cc(C(=O)O[C@H]2C=C[C@@H](n3ccc(=O)[nH]c3=O)C2)c1 169327491 MKFDSMCDCMFJSY-CABCVRRESA-N 326.352 1.880 0 1 EDAF COCCOc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1 1857603085 KMZSCDNRMLSZIP-HNNXBMFYSA-N 343.427 1.831 0 1 EDAF COc1cccc2c1N[C@@H](O)[C@H]1CC(C=CC(=O)N(C)C)=CN1C2=O 2356391010 OQMYRVPMCIOFHL-DYVFJYSZSA-N 343.383 1.182 0 1 EDAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCO 4049508 VEEOXGQNDQIRFX-AEFFLSMTSA-N 340.379 1.896 0 1 EDAF COc1ccc(C(=O)NCCS(=O)(=O)NC2CCCC2)cc1 4940970 WZKQMGSVWJGUFK-UHFFFAOYSA-N 326.418 1.287 0 3 EDAF COCC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)C2CC2)[C@H]1c1ccccc1 2356289151 QSENYFPILCRJHK-AOIWGVFYSA-N 346.427 1.252 0 1 EDAF O=C1N=C(O)[C@H]2[C@H]1[C@H]1C=C([C@@](O)(c3ccccc3)c3ccccn3)[C@@H]2O1 28655142 TXPULRIETNTNHY-JMPGWDFISA-N 348.358 1.754 0 1 EDAF O=C(c1ccno1)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@@H]2C1 2356718938 LCYGAQVFZKUJBY-AWEZNQCLSA-N 344.346 1.576 0 1 EDAF CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC(C)C)C(C)C 66157095 QSTLPNYTSUHAJD-KGLIPLIRSA-N 329.441 1.942 0 1 EDAF NCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 139592854 HDGYJISUWFYFTJ-UHFFFAOYSA-N 330.363 1.276 0 1 EDAF Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCCO)n2)cc1 43067658 UCDQRYYAWQLUIY-UHFFFAOYSA-N 341.414 1.219 0 1 EDAF CCc1nc(C(=O)N2CCC[C@H]2C(=O)N2CCCNCC2)cs1 82073178 XADOIPJWZDURRL-ZDUSSCGKSA-N 336.461 1.132 0 1 EDAF Cc1oncc1C(=O)N[C@H]1CN(Cc2ccco2)C[C@H]2CCCO[C@@H]12 299842474 GTYUKBNWEIIHNL-XOKHGSTOSA-N 345.399 1.985 0 1 EDAF O=S(=O)(C1CC1)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1cccnc1 299842577 TVJHSQDKHVLBQJ-DLBZAZTESA-N 336.457 1.986 0 1 EDAF COc1cc2c3c(c1)O[C@@](c1ccc(F)c(F)c1)(C(O)O)[C@@H](C2)C3=O 587425706 GRETZIZESSDUMZ-BBATYDOGSA-N 348.301 1.927 0 1 EDAF Nc1cc2nc(-c3nccnc3I)[nH]c2cn1 587186636 MBNSTPKVQCOBDO-UHFFFAOYSA-N 338.112 1.602 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cccc(Br)c2[nH]1 586931084 VKGUMWXSEQUBLQ-UHFFFAOYSA-N 332.223 1.759 0 1 EDAF C[C@H]1COc2c(N3CC[C@@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 13649612 GOQMLVCAKGZQKN-DTWKUNHWSA-N 347.346 1.330 0 1 EDAF COc1ccc(/C=C2\N=C3Sc4c([nH]cnc4=O)N3C2=O)cc1 1649853 RKQGOUPCFVDXSX-POHAHGRESA-N 326.337 1.628 0 1 EDAF CN1c2ccsc2C(=O)[C@@H](C(=O)Nc2ccccc2)S1(=O)=O 2155538 PPHHITNVAWBXRM-ZDUSSCGKSA-N 336.394 1.718 0 1 EDAF CC(=O)OCC(=O)Nc1scnc1C(=O)Nc1nccs1 28121175 ZJCXKUHRQUYJFH-UHFFFAOYSA-N 326.359 1.354 0 1 EDAF Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccccc2)n1 114078611 VDVDOLCDTIHJHO-UHFFFAOYSA-N 336.399 1.850 0 1 EDAF CO[C@@H]1CC=C2NN(c3cncnc3)C(=O)C[C@]2(c2ccccc2)O1 66259391 FEZCJWUDCPNYNH-ZWKOTPCHSA-N 338.367 1.890 0 1 EDAF CCn1c(=O)c2c(nc(-c3ccco3)n2C)n(CCCOC)c1=O 42963328 PJCJRQINYOEQAT-UHFFFAOYSA-N 332.360 1.213 0 1 EDAF CC(C)n1c(C(CO)CO)nc2c(Nc3ccnnc3)ncnc21 95598287 NMOPSVILFGBLLC-UHFFFAOYSA-N 329.364 1.009 0 1 EDAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392824 DMYVIOOWGOPROR-SGTLLEGYSA-N 346.383 1.323 0 1 EDAF COc1cc2c3c(c1)O[C@](C(=O)O)([C@H](C)/C=C/C(=O)O)[C@@H](C2)C3=O 587449407 JMFANLBSUNMWLN-OZEXMBFDSA-N 332.308 1.543 0 1 EDAF CN1CC2(CCN(c3cncc(N4CC(C)(C)C4)n3)CC2)CC1=O 1772609184 SHSBDKQUNMMHAY-UHFFFAOYSA-N 329.448 1.772 0 1 EDAF CCN(CC)C(=O)Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 16955318 CRFOGAKOMTYNLD-UHFFFAOYSA-N 330.436 1.283 0 1 EDAF COc1ccc(C=c2nc(O)c(=Cc3ccccc3)nc2OC)cc1 2356460618 CYZMZJISYQZNAE-UHFFFAOYSA-N 334.375 1.857 0 1 EDAF CC(=O)N[C@H](CSC(=O)c1ccccc1OC(C)=O)C(=O)O 4214291 QLOBGRBOWVVKIE-LLVKDONJSA-N 325.342 1.075 0 1 EDAF in-man O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)NCc1cccs1 4556102 GZHOBFMEXCEQJX-HMEQZMJYSA-N 344.436 1.952 0 1 EDAF C[C@@H](C(N)=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824878 IUIRBKIMXSJHIR-ZBEGNZNMSA-N 337.379 1.609 0 1 EDAF Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCCNC(=N)N 28635133 LOTQZORGPMVIBX-ZDUSSCGKSA-N 334.420 1.010 0 1 EDAF CCn1ncnc1[C@@H](C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 52912404 OQFWKYRHADSFJO-MRVPVSSYSA-N 339.758 1.906 0 1 EDAF CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O 27201153 NJNNKSGOBUNLHA-HZPDHXFCSA-N 333.432 1.011 0 1 EDAF O=C(NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1)C1CCCC1 2356298721 XCFCRBDUJNNAKN-IRXDYDNUSA-N 333.428 1.874 0 1 EDAF C[C@@H](CNc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27734350 FKIPSUPAWOPBLL-SJCJKPOMSA-N 329.400 1.615 0 1 EDAF CCCn1c(=O)c2nn([C@H]3CCCC[C@@H]3O)nc2n(CCC)c1=O 26749381 OBZITOASJYYTLW-RYUDHWBXSA-N 335.408 1.051 0 1 EDAF C[C@]12CC[C@]3(O)NC(=O)C[C@@H]3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3 2356607709 OAAKZYOMFCFNHM-VVCHAEAFSA-N 349.471 1.551 0 1 EDAF COc1cc(C=CC(=O)N2C[C@@H](O)C=CC2=O)cc(OC)c1OC 2356846039 OJRCBJBIGZHIRA-LBPRGKRZSA-N 333.340 1.012 0 1 EDAF COCCN(CCOC)C(=O)C(=O)CCc1ccc(Cl)cc1 1911571094 LPBUVDASUNKTJW-UHFFFAOYSA-N 327.808 1.963 0 1 EDAF Cn1cc(CN2C[C@@H]3COC[C@H](C(=O)Nc4cccnc4)[C@@H]3C2)cn1 96065243 RYMLPNNTARZFPC-OIISXLGYSA-N 341.415 1.148 0 1 EDAF CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CC1CCOCC1 95794373 FLWNIYDVCARAJC-RBUKOAKNSA-N 344.455 1.474 0 1 EDAF CCCN1C(=O)C(=O)N[C@@H]2C[C@@H](c3noc(-c4ccco4)n3)CC[C@H]21 618016499 KTPLTMFRMCXUDL-QJPTWQEYSA-N 344.371 1.703 0 1 EDAF CN(C(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]3[C@]1(C(=O)C13C6C7C8C6C1C8C73)[C@@H]5[C@@H]42)C(C)(C)C 299815883 KNSWQKCIZCNLFC-QIKOOISISA-N 347.458 1.918 0 1 EDAF COC(=O)c1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cn1 586930955 WRURIGIMGIEAEG-UHFFFAOYSA-N 346.368 1.200 0 1 EDAF CCOC(=O)C1(CCc2ccccc2)CCN(C[C@H](O)CO)CC1 12205852 XZAJJGHJBXOSJW-KRWDZBQOSA-N 335.444 1.618 0 3 EDAF Cc1ccc(-c2cn([C@@H]3O[C@H](CO)C[C@H]3O)c3ncnc(N)c23)cc1 1857573857 XGHYKUKOWREINT-WPKBUWHJSA-N 340.383 1.630 0 1 EDAF CCc1ccc2c(c1)O[C@@H](CNCCCNC1=NCCCN1)CC2 1545455 LLCUWOGFLPVSHF-QGZVFWFLSA-N 330.476 1.861 0 1 EDAF COC(=O)[C@@H]1CCC=C(C(=O)O)C[C@]12Oc1ccc(O)cc1C2=O 2356334275 CRCPKXOHOXZGDW-SJCJKPOMSA-N 332.308 1.690 0 1 EDAF COC(=O)[C@H](C)Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1 104051644 FYHJULDBVFBCEY-VIFPVBQESA-N 330.369 1.714 0 3 EDAF Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C4OCCO4)C=C[C@]3(C)O2)cc1 101800375 OZQGQHHXGDWLDC-LSOMNZGLSA-N 341.363 1.571 0 1 EDAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 27722549 XENJKTJZYMBEBZ-LLVKDONJSA-N 335.425 1.983 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)c1ccc(F)cc1 2356524385 BRPAPPOOFUQKLQ-SQNIBIBYSA-N 344.386 1.474 0 1 EDAF N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C\F)C1 28477575 ZFJVJVDQRNKOLC-MDHMXLOGSA-N 335.310 1.774 0 1 EDAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](O)[C@@H](O)[C@@H](CCC)OC1=O 2356549165 TXPRZPDVUZCNLB-KLZNWCGWSA-N 338.400 1.814 0 1 EDAF CC(C)c1noc(C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2)n1 20608504 PLSMPFVEZNZVOE-AWEZNQCLSA-N 332.379 1.875 0 1 EDAF CCn1nc(N2CCCC2)nc1CCc1nc2c(C)ncc(C)n2n1 210624711 WEPMWCHVYITBHT-UHFFFAOYSA-N 340.435 1.738 0 1 EDAF O=C1Nc2ccccc2-n2nnnc2[C@H]1N1CCc2ccccc2C1 199242427 IOLZEGMYDCSRIW-MRXNPFEDSA-N 332.367 1.714 0 3 EDAF Nc1nc(=O)c2cc3nc(NCCN4CCCCC4)[nH]c3cc2[nH]1 98208355 BIGVTSCIEIRKFZ-UHFFFAOYSA-N 327.392 1.279 0 1 EDAF in-vitro CC(C)=CCN1C[C@@H]2CN(C(=O)c3cnccc3C)C[C@]2(C(=O)O)C1 91987854 STDIFNFHBTZFRT-DNVCBOLYSA-N 343.427 1.815 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NC[C@H](C)O 299886146 WRQZGFJSRLAPIL-AZTPNKIGSA-N 326.437 1.236 0 1 EDAF O=C(O)c1cn2c3c(c(N4CCC4)c(F)cc3c1=O)OC[C@@H]2CF 473084123 QJUCQCFVUOQDQP-QMMMGPOBSA-N 336.294 1.952 0 1 EDAF COc1cc2c3c(c1)O[C@](c1ccc(F)c(F)c1)(C(O)O)[C@@H](C2)C3=O 587425711 GRETZIZESSDUMZ-VOJFVSQTSA-N 348.301 1.927 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3cnnc(O)c3[nH]2)CCC(=O)CC1 587233716 AXBXWCJKZILYKQ-UHFFFAOYSA-N 347.375 1.922 0 1 EDAF CNS(=O)(=O)c1sccc1-c1ccc2c(O)nc(O)nc2n1 587563073 PPNVLOYKUZDTNC-UHFFFAOYSA-N 338.370 1.073 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(Br)c(C)c2[nH]1 586941529 ARROTBNVUDBWBG-UHFFFAOYSA-N 333.211 1.188 0 1 EDAF CC[C@@H](CO)[C@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@H]31 169355020 WYDZMORYICOMBG-PCINBRLBSA-N 328.456 1.502 0 1 EDAF COC[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cn2)n1 204407355 RSNQBUIWTWCYAG-LBPRGKRZSA-N 342.321 1.654 0 1 EDAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41C 2356401429 DXTOAXQEIBYHNK-DBDQYQCMSA-N 345.395 1.919 0 1 EDAF CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(C)=O 29336448 MCNMUWHWVANETD-UHFFFAOYSA-N 341.839 1.962 0 1 EDAF CN1c2nc(-c3ccco3)c(-c3ccco3)nc2C(N)=NS1(=O)=O 29411490 ZFRMLDBEBIYOGL-UHFFFAOYSA-N 345.340 1.397 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](N)[C@@H]3C)c(F)c21 28226924 RYQVLZBJPPLTRD-CPCISQLKSA-N 337.326 1.534 0 1 EDAF CC[C@H](C)NC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 102126265 CTBJKLHUVGLGRD-GKHXFJEZSA-N 346.452 1.945 0 1 EDAF C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO 27103802 NTQPYDIERHRGIP-CYBMUJFWSA-N 327.388 1.836 0 1 EDAF C[C@@]1(CO)[C@H]2C=CC3=C[C@H]4C[C@]3(CC[C@@]4(O)CO)[C@]2(C)CC[C@H]1O 2356512789 DXRPLPCZCCHWTR-YGJNQFLQSA-N 334.456 1.782 0 1 EDAF COc1c(C)c2c(c(O)c1CC[C@@]1(C)OC(=O)C[C@@H]1O)C(=O)OC2 2356563183 SAKXWRKPIOPQKA-APPDUMDISA-N 336.340 1.379 0 1 EDAF CC[C@H](C)[C@H](NC(=O)[C@H]1SC(C)(C)S[C@H]1C(=O)O)C(=O)O 66074900 LLOIEYUTTOPMOQ-XSPKLOCKSA-N 335.447 1.640 0 1 EDAF C[C@@]12CCC[C@@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@H](CC[C@@]13C)[C@](O)(CO)C2=O 2356733384 ROHGZJRPRRSYLD-AZFUBIOZSA-N 348.439 1.981 0 1 EDAF CN1CCN(C2=Nc3ccc(Cl)cc3N=C3NN(C)C=C32)CC1 39336561 UUAXKAADUPQBHB-UHFFFAOYSA-N 330.823 1.995 0 1 EDAF CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5 15266238 NWAYYOQRSAEORM-IUHNQTRMSA-N 329.352 1.103 0 1 EDAF biogenic COC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C(F)(F)F)[n+]2[O-] 96911073 WLKQIYBUCGYWMZ-UHFFFAOYSA-N 330.218 1.115 0 1 EDAF O=C(/C=C/c1ccc(F)c(F)c1)OCCc1cnnn1CCCO 473137226 WZTVFTFKSFGMGG-HWKANZROSA-N 337.326 1.738 0 1 EDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3[nH]c(=N)[nH]c(Cl)c-3n1)C2 587247239 NOGAPDPGDSBNFV-INIZCTEOSA-N 344.806 1.722 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(O)ncnc3[nH]2)s1 587024118 OHNVTAMIMYIHLP-UHFFFAOYSA-N 349.376 1.848 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cccc(OC(F)(F)F)c2[nH]1 587259395 KNESTUZWENBRIW-ZETCQYMHSA-N 331.298 1.910 0 1 EDAF C[C@H](CCC(=O)O)Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587963434 WHHIEIDELWTVMO-SNVBAGLBSA-N 339.417 1.857 0 1 EDAF COC(=O)[C@@H]1C[C@]2(CCO1)NCCc1ccc(C(=O)N(C)C)cc12 962923752 JTHAZRRVIMOJLQ-YJBOKZPZSA-N 332.400 1.081 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1 4163882 RFPKWAJKRSWJOD-HGSJOUDDSA-N 340.335 1.130 0 1 EDAF O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)Nc1ccccc1 26376177 LLHQEYJISFCOIX-KGLIPLIRSA-N 331.372 1.520 0 1 EDAF COCCn1nnnc1[C@H](c1cccs1)N1CCN2CCC[C@@H]2C1 22464099 CDUBKIAYPIJQPX-HIFRSBDPSA-N 348.476 1.250 0 3 EDAF C[C@@H](c1ccccc1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 28873975 WWTSDTDWFYCWPS-LBPRGKRZSA-N 339.399 1.405 0 1 EDAF C[C@H](O)Cn1cnc2c(Cl)nc(I)nc21 33504526 GIZZOWHQIPWFSN-BYPYZUCNSA-N 338.536 1.465 0 1 EDAF CS(=O)(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221435432 UUEHTLJNOOBLKA-UHFFFAOYSA-N 332.385 1.378 0 1 EDAF COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C@@H]21 31938472 GFYZBTWIWWVMAF-INIZCTEOSA-N 339.391 1.550 0 1 EDAF biogenic COC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c(N)c1 299859050 HHXPGGQSVXLNLE-AWEZNQCLSA-N 329.356 1.270 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccnc(Br)c2[nH]1 587970265 DRVBRDYJSDHXEA-FPFOFBBKSA-N 326.106 1.219 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(Cc3ccc(N)nc3)[nH]c12 587254571 NRHHTZFCJWTPNR-UHFFFAOYSA-N 331.401 1.381 0 1 EDAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1c2nn(C)cc2CCN1C 963953654 BUWPHUCTKNCHTC-CYBMUJFWSA-N 343.353 1.980 0 1 EDAF NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3cccc(CO)c32)cc1 13470441 HFXOIGRMVJOTRY-JYRVWZFOSA-N 345.380 1.231 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@@H](N3CCCC3=O)CN1CC2 169310930 INWWWTILZXHHJN-OAGGEKHMSA-N 345.443 1.325 0 1 EDAF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@@H]1c1ccc(Cl)cc1Cl 169353556 XSTLVFALSGCHGQ-NXEZZACHSA-N 330.171 1.658 0 1 EDAF O=C(N1CCOCC1)N1CCC(n2nnc3cc(F)ccc32)CC1 1380759 LIRMSMBURMOCDT-UHFFFAOYSA-N 333.367 1.660 0 3 EDAF O[C@@H]1[C@H](NCC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356431815 GOIBZOVOWXBGCI-RYPNDVFKSA-N 327.812 1.342 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](OC2=O)[C@@H](OC)C=C2CCN(C)[C@@H]21 2356410905 FBVWMHJCAYNZRK-XLAORIBOSA-N 345.395 1.986 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3cccc(C)c3)nc2n1 21178455 AHGKZCVAKFYPPJ-UHFFFAOYSA-N 341.371 1.856 0 1 EDAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O 26027635 BDWYQZVRGFRMRG-BFTHVDOESA-N 336.436 1.226 0 1 EDAF CC[C@H](C)[C@@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O 2356722188 ZXUQSKOTCGZCHH-VBNZEHGJSA-N 334.416 1.692 0 1 EDAF Nc1cccc(C[C@H]2CNC[C@@H]2NCCNCc2ccccc2)n1 64453973 JEYJWOHLNMGZIR-WMZOPIPTSA-N 325.460 1.174 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H](NCC5CC5)CO[C@H]43)nn2)cc1 2356820923 FPMKIGZQLKCBOL-MLHJIOFPSA-N 326.400 1.652 0 1 EDAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](C)N2 82207112 SEFUEXCGTMGLOU-ZDUSSCGKSA-N 343.431 1.725 0 1 EDAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NCCCOC(C)C 82203529 FSLVQUXFTVIMCD-AWEZNQCLSA-N 335.452 1.714 0 1 EDAF O=S1(=O)C[C@@H](N2CCN(CC3CC3)CC2)CN1C1CCCCC1 95605204 DGWNPSBCVPQZGQ-KRWDZBQOSA-N 341.521 1.361 0 3 EDAF CCOC(=O)C[C@@H]([C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1ccnc1 96903655 DKXNRMMDZDISLG-DJIJKHNZSA-N 340.376 1.269 0 1 EDAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 90210970 GPJKBUBICITMPH-AWEZNQCLSA-N 346.431 1.986 0 1 EDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CCO 261192444 ZRAGLNJSRSYZFF-KLHDSHLOSA-N 333.384 1.230 0 1 EDAF O=C(O)c1cc(-n2c(O)cc(C(=O)O)c2O)c(Br)cn1 587941881 SJIJGDCHBMCVON-UHFFFAOYSA-N 343.089 1.442 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Cl)nc2[nH]1 586938581 KNFNVTLGXAGFGI-ZETCQYMHSA-N 340.796 1.384 0 1 EDAF N[C@@]1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CCOC1 587248438 PSUABGQYAMBTNT-INIZCTEOSA-N 326.360 1.197 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2cnnc(O)c2[nH]1)C[C@H]1CCCO1 587197500 PPZDTRCZVUWTCV-SNVBAGLBSA-N 349.391 1.975 0 1 EDAF CN1C(=O)C[C@@H]2CN[C@]3(C(=O)N(CO)c4ccccc43)c3cccc1c32 963033801 UVZVKFMSTGFEID-ODXCJYRJSA-N 349.390 1.280 0 1 EDAF CN(CC(=O)N1CCCCC1)S(=O)(=O)c1cccc2cccnc12 5067852 DXHSFVUSHSULON-UHFFFAOYSA-N 347.440 1.868 0 3 EDAF O=C(O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3[nH]c(=O)n2n1 13472584 CVQAHSMQXIWVLD-UHFFFAOYSA-N 330.691 1.108 0 1 EDAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(Br)cc12 165968882 GFNQOAZDBJEEOM-UHFFFAOYSA-N 342.101 1.076 0 1 EDAF COC(=O)[C@@](NC(=O)OCc1ccccc1)([C@H](C)O)C(F)(F)F 1654753 MKZPUKDVJBEPSR-ZANVPECISA-N 335.278 1.768 0 1 EDAF CSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 4139122 ZQYLQOFGMFOBOL-UHFFFAOYSA-N 332.360 1.555 0 1 EDAF O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO 28256866 LOQZMNRVCPCVIX-JKSUJKDBSA-N 332.400 1.771 0 1 EDAF C[C@H](CNc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27734345 FKIPSUPAWOPBLL-SJKOYZFVSA-N 329.400 1.615 0 1 EDAF COC(=O)c1ccc(CNC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1 136621912 ADAWEUHCYBVIDX-FVQBIDKESA-N 343.379 1.845 0 1 EDAF COc1cc(CCCO)ccc1O[C@H](CO)[C@@H](O)c1ccc(O)cc1 43019724 KMRAGNBQNZWMMG-MOPGFXCFSA-N 348.395 1.799 0 1 EDAF NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1 40393666 OJEKDWVTJNQVRR-UHFFFAOYSA-N 335.327 1.211 0 1 EDAF COc1ccc2nccc([C@@H](c3nnn[nH]3)N3CCOCC3)c2c1 84733109 ASBQKDGGVSELGK-HNNXBMFYSA-N 326.360 1.178 0 1 EDAF CCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)N(C)C)C[C@H]12 299851431 GHGXIIMGENFHAS-BRWVUGGUSA-N 345.443 1.631 0 1 EDAF N=C(NCc1ccccc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653841640 HLJMUIIBMDBQTG-HNNXBMFYSA-N 340.383 1.095 0 1 EDAF CCCc1c(O)ccc2c1O[C@H]([C@H](O)COP(=O)(O)O)CC2=O 587486002 KZSOHQCNWBTSER-OLZOCXBDSA-N 346.272 1.149 0 1 EDAF COC(=O)Cc1ccccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587783533 UMTUOVGJQNDVBH-UHFFFAOYSA-N 334.339 1.921 0 1 EDAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587238927 IMWDHFSSEPKTMD-UHFFFAOYSA-N 345.384 1.676 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3[C@H](C(=O)O)NC[C@@H]31)O2 587398505 DOULPYJVHHNXRE-LFNKTWDUSA-N 330.384 1.754 0 1 EDAF CC(C)OC(=O)C1(c2nc3c(O)nc(S)nc3[nH]2)CC(F)(F)C1 587131278 BTQUMGDCJNABTB-UHFFFAOYSA-N 344.343 1.966 0 1 EDAF CN(Cc1nc2cnncc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929490 WIZKBAGDTDPMDG-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF COC(=O)C1=C2CCCN2C(=O)C[C@]12c1c(N)ccc3c1CCN2C3 962954418 JFYKMDDDGSJSLZ-IBGZPJMESA-N 339.395 1.289 0 1 EDAF Nc1ncc(C(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)[nH]1 1772594000 AKVPOKVFPZTVSS-UHFFFAOYSA-N 338.371 1.071 0 1 EDAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CC(F)(F)P(=O)(O)O)C1 13895071 XMLKMSSAMDBEPO-SFYZADRCSA-N 347.262 1.910 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CCO 169294586 ZRAGLNJSRSYZFF-FZKCQIBNSA-N 333.384 1.230 0 1 EDAF Cc1csc(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)n1 26720663 HCGKBOIIOLCGNP-FNCVBFRFSA-N 340.426 1.697 0 1 EDAF C[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 27623015 MNNWZVFZEAVZOC-IINYFYTJSA-N 345.374 1.829 0 1 EDAF CN(C)C(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 29417343 TXXJZUWLHUOEHJ-WORIJJMOSA-N 340.423 1.194 0 1 EDAF O=C(O)CCCC[C@H](O)[C@H](O)CCCCCC[C@@H]1CC[C@@H](O)[C@@H]1O 2356598746 ZYGNYPSDDFZPTR-XLKGFZLASA-N 346.464 1.826 0 1 EDAF CN1C=c2c3c(ccc2=C2C=C[C@H]4C=C5OCOC5=CC4=C21)OCO3 73311384 DAIPZLQESGBARW-NSHDSACASA-N 333.343 1.475 0 1 EDAF Cc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 40954391 CDNNGOUZVGSJFV-UHFFFAOYSA-N 327.315 1.778 0 1 EDAF CN1CC[C@@]2(CN(N=O)CCC2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 49067844 KUCWGAQDCWHQKJ-HOTGVXAUSA-N 348.790 1.766 0 1 EDAF CN1C(=O)[C@@]2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N 95602985 QVGLQSOIBUMPNK-SFHVURJKSA-N 337.383 1.687 0 1 EDAF COc1cccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c1OC 473159152 WROBTIYYHLLRNW-WBVHZDCISA-N 332.308 1.792 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3cnc(Cl)[nH]c-3n2)cc1 586921097 XMMXSUQXARHEEY-UHFFFAOYSA-N 338.776 1.940 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cccc(-c3nn[nH]n3)c1)NCC2 962927035 DDUNECNTBSTUAU-QGZVFWFLSA-N 348.410 1.804 0 1 EDAF CCCC[C@@]1(C(C)=O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211251 BMTFHNHYDKVOTN-SUNYJGFJSA-N 344.415 1.142 0 1 EDAF CCN1C[C@H](CN(C)Cc2nc(COc3ccccc3)no2)CC1=O 12711292 OYIDIBLLUPOODT-AWEZNQCLSA-N 344.415 1.949 0 3 EDAF CCCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 13743505 XJVHEQVQHPSZGU-UHFFFAOYSA-N 348.399 1.273 0 1 EDAF O=C1NCCNC(=O)c2ccccc2OCCOc2ccccc21 7037101 TZUCEUMGBCMQTH-UHFFFAOYSA-N 326.352 1.618 0 3 EDAF CC(C)C(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@@H]1O 2356287019 WNTZBDWRQCZBEP-YGNMPJRFSA-N 332.322 1.450 0 1 EDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 2356511767 HKODIGSRFALUTA-HVFZGPLGSA-N 335.400 1.193 0 1 EDAF CC[C@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356781577 BLYBUUQUELAPPI-VZJVUDMVSA-N 342.399 1.420 0 1 EDAF C[C@H](O)CCC[C@@H]1CCCCC[C@H](O)C[C@@H](O)[C@H](O)C=CC(=O)O1 2356794890 IEEFPLKAUCOMGP-SMLCLMEVSA-N 344.448 1.442 0 1 EDAF COc1cc(C)c2c3c(c(O)c4c(=O)c(=O)c1c24)C(C)(C)[C@@](C)(O)O3 2356802484 SHUYORBJRHRIMI-IBGZPJMESA-N 342.347 1.990 0 1 EDAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@H](NCC4CC4)CO[C@H]23)n1 2356836889 LESCOXSLEMBWCW-RRCSTGOVSA-N 332.448 1.720 0 1 EDAF Clc1ccc2c(NC3=N[C@@]4(CO3)CN3CCC4CC3)ncnn12 210863476 XTBJFQBZMIIWEY-OAHLLOKOSA-N 332.795 1.645 0 1 EDAF COC(=O)[C@H]1C[C@](O)(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2N1 73386172 NIJBZHMMNZKAQQ-FUXBKTLASA-N 349.170 1.293 0 1 EDAF Cc1c(N2C[C@H]3C[C@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911571466 DLNQDVXAHZSAQH-BLVKFPJESA-N 342.418 1.780 0 1 EDAF O=C1COc2c(cc(O)cc2[C@@H](O)CNCCc2ccc(F)cc2)N1 1911578193 YWNLRANHTNJCNA-INIZCTEOSA-N 346.358 1.728 0 1 EDAF Cc1ccc2c(c1)[C@]1(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)C(=O)N2 49807858 MFOFQOZWYJGNPU-DCGLDWPTSA-N 343.408 1.049 0 1 EDAF CN(C)C(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)c2cnccn12 299852193 OQQHNCDZAOXEKQ-UHFFFAOYSA-N 344.396 1.502 0 1 EDAF O=C(c1ccnnc1)N1CC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1 299842404 PKDDJACKKGMAJJ-CXAGYDPISA-N 344.346 1.463 0 1 EDAF CC(=O)Nc1nc(C)c(S(=O)(=O)NCCc2cccnc2)s1 299849888 IWQJXXNZXQMRAE-UHFFFAOYSA-N 340.430 1.326 0 1 EDAF O=C1c2ccccc2C(=O)N1CCc1ccc2c(O)nc(O)nc2n1 587557046 GCXQRFRXJWXAEQ-UHFFFAOYSA-N 336.307 1.275 0 1 EDAF COc1cccc2c3c(cnc12)CCN[C@@]31CCN(CC(=O)O)C1 963070429 URNLPQDCTHXSSL-GOSISDBHSA-N 327.384 1.375 0 1 EDAF Cc1ccc(OC[C@@H]2CNC[C@H](C(=O)NC[C@@H]3CCCO3)C2)cn1 14538712 CMAGUZDXTNCEFT-XHSDSOJGSA-N 333.432 1.290 0 1 EDAF CC[C@H]1[C@H](O)N2[C@H]3C[C@@H]1[C@H]1[C@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O 169292665 CJDRUOGAGYHKKD-UQNMNPORSA-N 326.440 1.555 0 1 EDAF in-man O=C1Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2C1=O 169697454 SQLHGOJAEPSBIN-UHFFFAOYSA-N 325.324 1.377 0 1 EDAF Cc1cc(-c2cc([C@@H]3CCNC3)n3ncnc(N)c23)cc(F)c1CO 206410653 MWTQNXALWBZYHH-LLVKDONJSA-N 341.390 1.995 0 1 EDAF C[C@H](N=c1[nH]n(C)c(=O)c2cccnc12)[C@H](c1ccccc1)N(C)C 1857760701 OFKKYVMUDLMESU-SUMWQHHRSA-N 337.427 1.854 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)C[C@@]2(C)[C@@H]13 14612009 IKOMNWIZKFALLH-MTVLUYAWSA-N 348.395 1.771 0 1 EDAF CCCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccc(OC)cc1 2356290383 RDPCXAQAYLSLGI-HOTGVXAUSA-N 333.432 1.473 0 1 EDAF Cc1ccc(C(=O)Nc2nnc([C@H]3C[C@H](O)[C@@H](CO)O3)s2)cc1 61904334 PUAQKESSGMPLQW-QJPTWQEYSA-N 335.385 1.282 0 3 EDAF CC(=O)O[C@@H]1[C@]2(C)[C@H](C)CCC[C@@H]2C[C@]2(O)OC(=O)[C@@H](C)[C@@]12O 2356669726 LOQXYVOQIAFCPI-WRPJTNQFSA-N 326.389 1.377 0 1 EDAF CC(C)(O)[C@H]1Cc2cc3cc(C(C)(C)[C@@H](O)CO)c(=O)oc3cc2O1 13360911 YDHWYNJNVVWLTG-JKSUJKDBSA-N 348.395 1.498 0 1 EDAF biogenic COc1cccc(OC)c1OCCCOc1c(C)nc(N)nc1N 45192337 FPMSZFGSDZRFDV-UHFFFAOYSA-N 334.376 1.815 0 1 EDAF CN1CCN([C@@H]2CCN(c3nc4ccc(O)c(C=O)c4s3)C2)CC1 199612552 FKIFGYYVOWKXND-GFCCVEGCSA-N 346.456 1.641 0 1 EDAF COC(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587259733 HVDDNFWDUNPCBI-ZDUSSCGKSA-N 338.367 1.691 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@@H](C(=O)O)NC[C@H]41)[C@@H](C2)C3=O 587441450 TYZAOJZCSLSXFK-ZWQSVFTLSA-N 329.352 1.264 0 1 EDAF CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)c1cc2ccccc2[nH]c1=O 71261682 JQIKLCMVOINCQN-QWHCGFSZSA-N 325.368 1.363 0 1 EDAF CCOC(=O)C1[C@@H]2CC3(C[C@@H]12)N[C@H](C(=O)O)Cc1cc(C)c(O)cc13 963551311 MWIGVIADCNKNAM-SRWINTFISA-N 345.395 1.714 0 1 EDAF COC(=O)[C@@]1(CC(=O)c2cccn2C)NCCc2ccc(O)cc21 963350756 DJYJAHZVQVGMCQ-SFHVURJKSA-N 328.368 1.518 0 1 EDAF CC[C@@H](C)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1 5148887 DOHULSAKCJDCFD-SNVBAGLBSA-N 349.460 1.591 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c([S@@](C)=O)c2)C(=O)O1 11524867 YAVVBRBWPASQTE-MYODQAERSA-N 338.385 1.088 0 1 EDAF C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O 12915844 CWYMQBSTEBHBJV-IMJJTQAJSA-N 343.427 1.320 0 1 EDAF C[C@H](NC(=O)[C@@H](N)Cc1ccc(Cc2ccccc2)cc1)C(=O)O 13531473 FFJSQFANSHIKSJ-GUYCJALGSA-N 326.396 1.737 0 1 EDAF CC(=O)OC[C@]1(O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]1C 14961956 DJUAFDACPKGQFO-KLWIRTJPSA-N 338.356 1.174 0 1 EDAF O=C(NCC1CCCCC1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2 1857597663 VUURKKWTEUWYHU-ULQDDVLXSA-N 349.475 1.988 0 1 EDAF CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1 3981685 PKXFNEPZMSDNQP-CIQGVGRVSA-N 325.434 1.593 0 1 EDAF Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NC3CC3)[C@@H]4C2=O)cc1 4576222 MRDDCSOUBMQAIJ-LJCCNALRSA-N 338.407 1.556 0 1 EDAF Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)n1 4920735 WQEONCDPWRTVSC-UHFFFAOYSA-N 349.416 1.153 0 1 EDAF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O)c1ccccc1 2356298050 PIHGUMDYFXZMNS-ZOBUZTSGSA-N 337.489 1.382 0 1 EDAF COc1ccc(CN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)c(OC)c1 101592106 TVDFWGUKMIRJAD-UTODCYJQSA-N 325.408 1.964 0 1 EDAF CNC(=O)CSc1nc2c3ccccc3nc-2c(O)n1CCOC 101685191 ZLCMCTAGOVWBNG-UHFFFAOYSA-N 346.412 1.726 0 1 EDAF Nc1nc(Oc2ccccc2)c2ncn(CCC(CO)CO)c2n1 29464258 SKEPTERFAYJVPY-UHFFFAOYSA-N 329.360 1.192 0 1 EDAF CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=O 113069023 PZCFAJNTPKRLGN-QTNMRXCUSA-N 338.411 1.905 0 1 EDAF COc1cc(O)c2c(c1)OC[C@]1(Cc3c1cc(O)c(OC)c3O)C2=O 2356505321 ACTHIKXCTUAFMU-SFHVURJKSA-N 344.319 1.890 0 1 EDAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2O 2356857867 SNIMDTMSFUKCLS-WISYIIOYSA-N 332.278 1.354 0 1 EDAF CC(C)N(C(=O)[C@@]1(c2ccccc2)C[C@H]1CNC(=O)CN)C(C)C 29127886 LHEVFGSJGDXFCO-QFBILLFUSA-N 331.460 1.665 0 1 EDAF CCCN1CCC(N2CCC(Cn3cc(C[C@@H](C)O)nn3)CC2)CC1 48063605 YMNZIWCRLNVUDU-MRXNPFEDSA-N 349.523 1.788 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(NCC(C)C)n2)CC1 82203106 NSACOJLMPIQRKG-UHFFFAOYSA-N 335.452 1.538 0 1 EDAF O=C1N[C@H]2CCN(C(=O)C3CCCC3)[C@@H]2C(=O)N1c1ccccc1 25410262 RHLSZAXIMRGIRL-GJZGRUSLSA-N 327.384 1.903 0 1 EDAF biogenic C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O 238784121 INMHMUJJQQJPPB-UWLOGKIWSA-N 346.423 1.552 0 1 EDAF Cc1cccc(CN2C[C@@H](C)[C@@]3(CCN(CC(=O)N(C)C)C3=O)C2)c1 96070304 DRQUMZQYYTZAFJ-OXQOHEQNSA-N 343.471 1.754 0 1 EDAF Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCNCC1 95576961 HYOQSAJMQNECHX-UHFFFAOYSA-N 335.429 1.861 0 1 EDAF C[C@@H](NS(C)(=O)=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587875725 LGLZCDYUFDAAIS-SSDOTTSWSA-N 325.321 1.373 0 1 EDAF CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)O 1772605678 WJJKEEBUCRQZNO-UHFFFAOYSA-N 337.400 1.345 0 1 EDAF COc1cc(N)ccc1C(=O)NC(=O)NC1C[C@@H]2CC[C@H](C1)N2C 13454209 MUQSZUYXQYVQQJ-YHWZYXNKSA-N 332.404 1.342 0 1 EDAF O=P(O)(O)C(NC12CC3CC(CC(C3)C1)C2)P(=O)(O)O 13673792 GOFLLHRVNTUADN-UHFFFAOYSA-N 325.238 1.184 0 1 EDAF COC[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1 204410810 BEJBHEHVZHBBRU-GFCCVEGCSA-N 342.321 1.654 0 1 EDAF CCN1C(=O)N(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)[C@@H]2C=CC=C[C@@H]21 1857598517 QLWCPWPLVQDXCL-GWONACJQSA-N 330.432 1.942 0 1 EDAF CCC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)CC1 1857747351 NRTSKRXJOMGJLS-UHFFFAOYSA-N 345.403 1.118 0 1 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)c1 2356317797 STZRSHUDGXLRKL-MWDXBVQZSA-N 328.368 1.098 0 1 EDAF C[C@@H]1CCCN(CCCNC(=O)CN2C(=O)COc3ccccc32)C1 2954097 KJZSJWVSEVWEHN-OAHLLOKOSA-N 345.443 1.650 0 3 EDAF O=C(NCc1ccco1)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 4986789 UFDDHEWHONRWJO-ZFWWWQNUSA-N 329.356 1.563 0 3 EDAF CCCS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1 103272251 JFKICRWUTXILFU-CYBMUJFWSA-N 337.445 1.966 0 1 EDAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCSC[C@@H](N)C(=O)O)C(=O)O 26027586 XQJUAFPRJBEZFD-ISELJEEFSA-N 344.433 1.043 0 1 EDAF CN(Cc1ccccn1)C[C@@H](O)COc1ccc2[nH]c(=O)ccc2c1 27180922 VOQABFCESPSLIL-MRXNPFEDSA-N 339.395 1.795 0 1 EDAF O=C(NC1CCCCC1)c1noc2ncnc(N3CCOCC3)c12 21540265 DZOKTDYGBCCZCZ-UHFFFAOYSA-N 331.376 1.517 0 1 EDAF CC(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 28136691 LJZUKMRCWDCHNC-UHFFFAOYSA-N 337.807 1.780 0 1 EDAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[n+](C)c1 26295791 HHWGOOWGIMEVLS-KRWDZBQOSA-O 338.387 1.507 0 1 EDAF COc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)c1 64587503 LFALXEADFGFZMM-JTQLQIEISA-N 335.791 1.313 0 1 EDAF Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1 64539103 CDAAWCPGTNEIFE-UHFFFAOYSA-N 336.403 1.723 0 1 EDAF CCCOc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(N)cc2)c1 29251692 LJMRCHDYCMDJOS-UHFFFAOYSA-N 339.359 1.885 0 1 EDAF CCN1CCN(C(=O)[C@H](C)N2C(=O)COc3ccc(C)cc32)CC1 20136445 QNDUGQKIDACRQB-AWEZNQCLSA-N 331.416 1.273 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]([C@](C)(O)COS(=O)(=O)O)CC[C@@]2(C)O 2356490722 SZXOZYZKNYDKBM-BXLXJSPXSA-N 336.450 1.770 0 1 EDAF O=C(C[C@]12CC[C@@H](O)[C@@]1(Cl)COC2=O)c1cc(O)ccc1O 2356728736 TXJDUJRYAVNVFX-SNPRPXQTSA-N 326.732 1.346 0 1 EDAF C[C@@H]1c2cc(OC(=O)N(C)C)ccc2N[C@H]1[n+]1cccc(C(N)=O)c1 28253742 IUEBSZQYGRNNDN-DIFFPNOSSA-O 341.391 1.861 0 1 EDAF C=C(C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C 15157751 IRIGQRYPRJUOFS-UEKSTFPMSA-N 348.395 1.522 0 1 EDAF biogenic CNC(=O)O[C@@H]1C[C@]2(C)C(=C[C@@H]1O)C=C1C(=C(C)C(=O)N1C)[C@H]2C 89464905 KSWXQSSYLPVCOT-OAGQMLSPSA-N 332.400 1.730 0 1 EDAF CCCCCCN1CCN([C@H]2CN(CCCC)S(=O)(=O)C2)CC1 95599212 BQHAEPCRIFSQPZ-KRWDZBQOSA-N 345.553 1.998 0 3 EDAF CCCCNC[C@@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2 96908400 FRRKSRCFMHZKTA-GXTWGEPZSA-N 337.416 1.926 0 1 EDAF O=C(NC[C@H]1OC[C@H]2CCN(C3CCOCC3)C[C@H]21)c1ccncc1 299842323 FZHKJOXLIBTINX-KBAYOESNSA-N 345.443 1.327 0 1 EDAF O=S(=O)(Cc1nc2c(S)nc(S)nc2[nH]1)C1CCCC1 586924679 TWIBXQJABPDNNU-UHFFFAOYSA-N 330.460 1.788 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2c(O)ncnc2[nH]1)C(C)C 586932580 HKHXJMAXCQADQW-VIFPVBQESA-N 327.410 1.475 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2nc3nc(N)nc(Cl)c3[nH]2)cc1 586950496 IGSMTDCSJVFGEG-UHFFFAOYSA-N 338.780 1.627 0 1 EDAF O=C(O)[C@](F)(Cc1cnc2c3ccccc3ccn12)P(=O)(O)O 1772620571 RVPDRJYJIIAUQK-AWEZNQCLSA-N 338.231 1.958 0 1 EDAF O=C(O)C[C@@H](SCC(=O)N[C@@H]1CCCc2ccccc21)C(=O)O 5413189 ICZGBGUUSNTZFF-CHWSQXEVSA-N 337.397 1.841 0 3 EDAF CNS(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2 13472633 VNCIXSRXCKMRRI-UHFFFAOYSA-N 346.408 1.817 0 1 EDAF CC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1 1857583566 ACMNQISHKGVMFM-UHFFFAOYSA-N 336.399 1.768 0 1 EDAF CCn1cc2[nH]c(OC)c(CNC(=O)[C@@H]3CCCN(C)C3)cc-2c1=O 1857607330 WSGQLZZIOJBARK-GFCCVEGCSA-N 346.431 1.268 0 1 EDAF CCCc1cc(=O)oc2c1c(OC)cc1[nH]c(C(=O)N(C)C)[n+]([O-])c12 1857754675 DKXQWOWCPNDOIX-UHFFFAOYSA-N 345.355 1.571 0 1 EDAF O=C(O)Cc1nn(CC(=O)Nc2ccccc2)c(=O)c2ccccc12 14601 UPKDMDBBWGBAJE-UHFFFAOYSA-N 337.335 1.662 0 1 EDAF CCN[C@H]1C[C@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 1542353 QJVMDMFIKVECCV-CBAPKCEASA-N 338.476 1.002 0 1 EDAF C[C@H](O)c1onc(-c2cccs2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356303600 ZMKQPOVWBAWVEN-DTWKUNHWSA-N 335.385 1.546 0 1 EDAF COc1ccc(CCN2C(=O)C[C@@]34C=C[C@H](C[C@@H]3C2=O)O4)cc1OC 102946154 GYSJNVIJWYPSLE-LPMFXHHGSA-N 343.379 1.719 0 1 EDAF CC1=C(Sc2cc(C)cc(C)c2)[C@@H](COCCO)C(=O)NC1=O 102826828 XHNLVFGRVFKGSQ-CQSZACIVSA-N 335.425 1.951 0 1 EDAF Nc1nc(-c2ccc(F)cc2)c2sc(N3CCNCC3)nc2n1 66262099 CWGSUVMGOLHGQB-UHFFFAOYSA-N 330.392 1.884 0 1 EDAF c1ccn2c([C@H]3CCCN(c4ncnc5c4CCNC5)C3)nnc2c1 67804700 INCCCSVVFFAYLD-ZDUSSCGKSA-N 335.415 1.549 0 1 EDAF CC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1 2356656043 OLMHKEURYQJLTO-VQHPVUNQSA-N 334.420 1.244 0 1 EDAF O[C@@H]1[C@@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1Oc1ccccc1 2356828015 IRKOMQCJJDZJBQ-ILOCAZANSA-N 328.368 1.103 0 1 EDAF CC(=O)O[C@]1(CO)CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)COC(=O)[C@H]21 2356834871 KFGVZDDPPJMMTR-WVZRYYJFSA-N 340.372 1.147 0 1 EDAF COc1ccc2c(OCc3nnc4ccc(C(N)=O)cn34)ccnc2c1 139795573 YEOBHCMJLCJFIF-UHFFFAOYSA-N 349.350 1.964 0 1 EDAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1OC 221701649 VPXSHTBKDURLGN-IRXDYDNUSA-N 332.308 1.792 0 1 EDAF CNc1nc(N2CC[C@@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 82131956 BIICQSBSPXIQQV-LLVKDONJSA-N 345.403 1.404 0 1 EDAF CCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205966 SVJCGWVSRVTOTP-VXGBXAGGSA-N 332.404 1.678 0 1 EDAF CO[C@@H]1C[C@@H]2[C@@H]3[C@@H](OC[C@]3(O)C[C@H]2OC(=O)c2ccc(O)cc2)O1 141842088 ZRJKDRVMRNEAPD-BUJMLFLGSA-N 336.340 1.034 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC[C@H]1[C@H]([C@H](C)O)[C@@H]23 238780466 ZRLPIWDSOJCSDR-ADQWLHOYSA-N 340.423 1.882 0 1 EDAF C[C@H]1CCCC[C@H]1N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576594 KNZXMWRZRFSPAI-NWDGAFQWSA-N 331.420 1.223 0 1 EDAF Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1 96284704 BGQWILAWEWZMTG-CZUORRHYSA-N 345.447 1.707 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)[C@H](C)F)[nH]c2c1 587122907 HAZZDRIOFUNDOY-ZANVPECISA-N 328.413 1.999 0 1 EDAF NS(=O)(=O)c1ccc2nc(CCOCc3ccccc3)[nH]c2c1 587566665 XATSUECDGHPUTP-UHFFFAOYSA-N 331.397 1.970 0 1 EDAF COC(=O)c1cccnc1N1CC[C@@H](NC2CCCCC2)[C@@H](O)C1 169341214 AJNIGLAHOWKSPB-CVEARBPZSA-N 333.432 1.730 0 1 EDAF CN=c1[nH]cc(C(=O)NCc2ccccc2)c2nc(-c3ccco3)nn12 1857649494 RHIALZFGFNHTJN-UHFFFAOYSA-N 348.366 1.778 0 1 EDAF Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 3905698 HSUFSGFLMQWPQR-XRGAULLZSA-N 339.395 1.924 0 1 EDAF CO[C@@H]1C[C@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1 8644036 ZUXFIJPHPBYOTL-KCJUWKMLSA-N 325.162 1.631 0 1 EDAF biogenic COc1ccc(CN2C[C@H](O)CN(C(=O)CC(C)C)CC2=O)cc1 105846117 JICPCVFJIGKCCF-HNNXBMFYSA-N 334.416 1.273 0 1 EDAF Nc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 28107514 FHCWSJWARRIJTQ-UHFFFAOYSA-N 346.362 1.166 0 1 EDAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)[C@H]1CC 61958798 CGODRXIAMRMNDK-ZDUSSCGKSA-N 328.390 1.497 0 3 EDAF CCCn1cnc(NC(=O)NC[C@H]2CCCN(c3ncccn3)C2)n1 20776014 CASLSIOPDSELCX-CYBMUJFWSA-N 344.423 1.516 0 1 EDAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)C3CC3)CCN21 2356562055 MCEOBIGQRBUFSH-ICSRJNTNSA-N 343.471 1.176 0 1 EDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(=O)N(C)C)C(C)(C)C 3871656 AVDLWYHBABSSHC-OLZOCXBDSA-N 329.441 1.260 0 1 EDAF biogenic COc1cc2c(cc1OC)[C@]13C[C@H](OC)[C@@H](O)C=C1CCN3C[C@H]2O 15204055 WGVGFNFKHCOWNT-QXGSTGNESA-N 347.411 1.358 0 1 EDAF biogenic C[C@]12CC[C@]3(O)OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 14409951 RMWYNGTXQIWPHK-UIIXJWSMSA-N 348.439 1.898 0 1 EDAF biogenic Nc1ncnc2c1c(-c1ccsc1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 84689742 LUEZWKHWEOFZDM-QJPTWQEYSA-N 332.385 1.383 0 1 EDAF O=C(O)c1nc2c(c(=O)[nH]1)[C@@H]1CCCN1C(=O)N2c1ccccc1 84708498 OUGMZHMJBNIJOY-JTQLQIEISA-N 326.312 1.877 0 1 EDAF CO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]23O[C@@H](O)[C@@H]([C@H]1O)[C@H]2CC3(C)C 238745902 PCHMZVVQOYLBCH-AVFSJTMESA-N 340.416 1.394 0 1 EDAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(O)nc(N)nc3[nH]2)s1 587023708 UUMSGHKGCUZYID-UHFFFAOYSA-N 349.376 2.111 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(N)ccnc3[nH]2)cc1 586941163 PPHAFCGDWJGEAJ-CLFYSBASSA-N 343.412 1.939 0 1 EDAF CS(=O)(=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586923954 BLCQHGMLHBRFKP-UHFFFAOYSA-N 342.442 1.824 0 1 EDAF Cc1nc(N)sc1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963528538 UARRANXBHUTFQP-QFYYESIMSA-N 333.413 1.910 0 1 EDAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2C2(CCS(=O)CC2)N1 962958917 DDOQSGROVVCATI-BHJISNTISA-N 349.786 1.955 0 1 EDAF COc1ccc(OC)c(N(C)C[C@@H]2CCc3nc(N)nc(N)c3C2)c1 5849841 VAOOOSSVEKNDAZ-LLVKDONJSA-N 343.431 1.900 0 1 EDAF Cc1ccccc1N1C(=O)CN(C(=O)CCn2cccn2)C[C@@H]1C 11787840 JEFUORRBOKGDRI-HNNXBMFYSA-N 326.400 1.846 0 1 EDAF Cn1c(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n2c2ccccc21 13672111 CLKHKOVNJLVWFV-UHFFFAOYSA-N 326.743 1.991 0 1 EDAF C[C@@H](COc1ccc(F)cc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27744505 KUQHBVATZGNFLI-APPDUMDISA-N 348.374 1.721 0 1 EDAF O=C(NCc1cccs1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 61898300 CPWBOHDFNKEOCL-QJPTWQEYSA-N 340.426 1.318 0 3 EDAF CC[C@@H](c1nc2ccccc2c(=O)n1CCOC)N1CCNCC1 22580507 PHLDKYOLJSHXEJ-INIZCTEOSA-N 330.432 1.399 0 1 EDAF COc1cc(C=CCO)ccc1O[C@H](CO)[C@H](O)c1ccc(O)cc1 2356529216 YCPLFSHHVNUIPO-RTBURBONSA-N 346.379 1.880 0 1 EDAF CNC(=O)C(C)(C)N1CCC[C@@H]1C(=O)NCc1ccc(OC)cc1 2356594676 FRJCHAIJAKFKJJ-OAHLLOKOSA-N 333.432 1.300 0 1 EDAF CCCOc1ccc2c(c1)[C@H](N(C)S(C)(=O)=O)[C@H](O)C(C)(C)O2 27213609 WYJVNBJXXVCVIH-GJZGRUSLSA-N 343.445 1.940 0 1 EDAF CC(C)C[C@H](NC(=O)N[C@@H](C(=O)O)c1cc(O)cc(O)c1)C(=O)O 45348245 HSGKJXMTYVREDV-NWDGAFQWSA-N 340.332 1.022 0 1 EDAF CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C(=O)OC)C2=O 49112770 CWNYJIIJBXAQQD-UHFFFAOYSA-N 343.295 1.174 0 1 EDAF COC(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 199225601 BZGVVQXDGQIIBU-HZSPNIEDSA-N 325.336 1.027 0 3 EDAF COCCN(C)C[C@@H]1CCC[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]21 96249014 YRXINTSDOFHUCE-ARFHVFGLSA-N 334.464 1.916 0 1 EDAF CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95904276 OBEUGXKLALYBFY-BZUAXINKSA-N 336.436 1.055 0 1 EDAF CN(C(=O)COc1ccc(F)cc1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 299851042 VHMDKTQEYDHNFQ-BFYDXBDKSA-N 333.363 1.624 0 1 EDAF C[C@@H]1CN2C[C@H]3CC[C@]4(O)C[C@H](O)C5=C4[C@@]4(CC5)C(=O)[C@H]1C[C@@H]2[C@@]34C 653794128 VSNRSSFPVOZPQN-FAERODASSA-N 343.467 1.898 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2c(F)cnc(Cl)c2[nH]1 586923417 KRESRCYTXLHJDP-UHFFFAOYSA-N 343.771 1.599 0 1 EDAF N[C@@]1(c2nc3cc(I)cnc3[nH]2)CCOC1 587248611 UZCGJEZSOSZIFC-JTQLQIEISA-N 330.129 1.137 0 1 EDAF CCOC(=O)[C@H]1CC[C@]2(CO1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587456327 TWUXFCQAFBIWIF-SNUQEOBHSA-N 332.352 1.924 0 1 EDAF COc1nccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c12 586952636 KBNNAHFTGSXHKU-UHFFFAOYSA-N 338.433 1.965 0 1 EDAF CCOP(=O)(OCC)OCN1C(=O)c2ccccc2S1(=O)=O 13602803 PEIDQIXMQRLFHH-UHFFFAOYSA-N 349.301 1.986 0 1 EDAF CC(=O)c1ccc(OC[C@@H](O)Cn2cnc3c(N)ncnc32)cc1 169318237 BAAOIMSJQUBJBO-LBPRGKRZSA-N 327.344 1.051 0 1 EDAF C[C@@H](O)[C@]12CN(C)[C@@H]3[C@@H]4CO[C@@H](C[C@@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 103581894 JDFOFHZAWHYLEB-AZCJGYJLSA-N 340.423 1.222 0 1 EDAF biogenic,in-vitro CCOc1c(-n2nnc(C(C)=O)c2C)cnn(-c2ccccc2)c1=O 103235336 IVBHJDFVANTUAG-UHFFFAOYSA-N 339.355 1.723 0 1 EDAF CC(C)C1=C(Sc2ccccc2)[C@H](COCCO)C(=O)NC1=O 102816289 WFJSRRPSTPATRH-ZDUSSCGKSA-N 335.425 1.970 0 1 EDAF CS(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(Br)cc1 100083059 IXMOKMJDSUAHQL-GDNZZTSVSA-N 331.235 1.148 0 1 EDAF O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)O[C@H]1COC(=O)C1 115891717 CFTSLXWQOXJAAN-QMAVJUDZSA-N 333.731 1.928 0 1 EDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCCC3)[C@H]2O)n1 2356744164 IJKLACDSJFLFAZ-ICUGJSFKSA-N 335.448 1.696 0 1 EDAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@@H](O)[C@@H](O)C(C)(C)O3 15216895 KXHMBKASJFMDCK-IUODEOHRSA-N 335.356 1.121 0 1 EDAF biogenic COc1cncc(-c2cncc(N3CCN(CCN(C)C)CC3)n2)c1 45319728 MPIWVHFBOXRNRC-UHFFFAOYSA-N 342.447 1.231 0 1 EDAF Cn1ccc(C(=O)c2cnn3c2[nH][n+](=O)c2ccc(Cl)cc23)c1 377803806 IOFFOXUILSURTP-UHFFFAOYSA-O 328.739 1.953 0 1 EDAF Cc1ccc(C(=O)N2CC[C@H]3CN(C4CCOCC4)CCO[C@@H]3C2)o1 299842807 ZTDOQJDWSAFNBI-MAUKXSAKSA-N 348.443 1.930 0 1 EDAF CCS(=O)(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587562813 LKOOCOVVSCPMLO-UHFFFAOYSA-N 346.368 1.865 0 1 EDAF C[C@@H]1CN(CC(=O)N2CCc3ccc(OC(F)(F)F)cc32)CCN1 205474713 ZDSLMSHAGZBNOF-LLVKDONJSA-N 343.349 1.768 0 1 EDAF Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)[nH]c3c2)cn1 1857550221 GWUMHLZNRNHCFY-OAHLLOKOSA-N 334.383 1.854 0 1 EDAF N=c1nc(-c2ccccc2CO)[nH]c(=NCc2ccc(F)cc2)[nH]1 1857566902 UFIHBUOFWPNNLL-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF CSCCc1nc2nc(N3C[C@H](C)O[C@@H](C)C3)ccc2[nH]c1=O 2499868 COCPQUDZUAHKBU-QWRGUYRKSA-N 334.445 1.837 0 1 EDAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cc(=O)cc(C)o1 103211376 JKDZLSDCMGLVCI-INIZCTEOSA-N 347.367 1.919 0 1 EDAF CN1C(=O)c2ccc(Br)cc2[C@]2(CC(O)=NC2=O)C1=O 26172083 NMDSFSRYUNPVIJ-ZDUSSCGKSA-N 337.129 1.186 0 1 EDAF CC(C)C[C@H](C(=O)O)N(C)C(=O)[C@H](NC(=O)[C@@H](O)C(C)C)C(C)C 2356617206 UKOYQMONAWKXIF-MCIONIFRSA-N 344.452 1.102 0 1 EDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H]3CCC[C@H]4[C@H](O)C(C(=O)O)=C(C2)[C@@]341 2356769718 LQYKVMISRDUQMK-UGLCFTKNSA-N 347.459 1.709 0 1 EDAF CNc1nc(N2CCC(C(N)=O)CC2)nc2cc(OC)c(OC)cc12 82131964 SBWFDDLLWBMSBD-UHFFFAOYSA-N 345.403 1.390 0 1 EDAF CN1CCN(c2nc(N)nc3c2[S@@](=O)c2ccc(Cl)cc2-3)CC1 254119841 KOIPYPFQFQBSMR-QHCPKHFHSA-N 349.847 1.611 0 1 EDAF Cc1occc1CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014186 NSKJJIULRJCTKM-HYSWKAIVSA-N 342.399 1.412 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2ccnc(Br)c2[nH]1 586930549 LPSYQHVLJRSZAV-UHFFFAOYSA-N 333.211 1.154 0 1 EDAF Nc1noc2ccc(-c3cnc4ccc(N5CCOCC5)nn34)cc12 1772588673 JDOBFSQCUPMPBI-UHFFFAOYSA-N 336.355 1.956 0 1 EDAF COc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O 1857764206 TYTZFKRSGVNIDM-UHFFFAOYSA-N 337.357 1.692 0 1 EDAF NC(=O)[C@H]1CCCN(C[C@@H](O)COCc2ccc(Cl)cc2)C1 3440350 DWUIIZMQWRWGOL-DZGCQCFKSA-N 326.824 1.415 0 3 EDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 4101273 HQADHCKFOJNBQO-CJXOWJITSA-N 328.343 1.961 0 1 EDAF O=S(=O)(NC[C@@H]1COCc2nc3cccnc3n21)c1ccccc1 2356347295 FIUIFQZXEXQCPB-GFCCVEGCSA-N 344.396 1.481 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2)[C@@H]1O)Nc1ccccc1 2356288102 WEOBDGZLMXKDSC-BZSNNMDCSA-N 341.411 1.726 0 1 EDAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCCC2)n1 2356288805 LFWCXGDPUPCWGF-MLHJIOFPSA-N 349.475 1.098 0 1 EDAF CCOC(=O)c1cnc(C(C)(C)C)nc1NN1C(=O)C=C(C)C1=O 29397131 MMSKFTCJMPJSON-UHFFFAOYSA-N 332.360 1.593 0 1 EDAF CO[C@]12C[C@@]34CCCN3C[C@@H](O1)c1cc3c(cc1[C@@H]4[C@H]2O)OCO3 103580170 KYTDBKDWDOVRLJ-DUQPFJRNSA-N 331.368 1.526 0 1 EDAF biogenic,in-vitro c1coc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NCC5CC5)CO[C@H]34)n2)c1 2356840371 MQGOIDTUQGGHCD-MUIFIZLQSA-N 342.399 1.683 0 1 EDAF CNc1ncnc2c1ncn2[C@H]1CN(C2CCCC2)C[C@@H](CO)O1 61902915 LEAGTDGJUOXNBI-QWHCGFSZSA-N 332.408 1.002 0 3 EDAF CN(C)/C=C1\C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)NC1=O 1911574838 MOFZHUJPDBXJCM-FROQITRMSA-N 342.226 1.944 0 1 EDAF Cc1ccc(NCCCNC(=O)[C@@H]2CC3(CCNCC3)CN2C)nc1 72421651 POHCWZXZSRHQSA-INIZCTEOSA-N 345.491 1.382 0 1 EDAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CNC[C@H]34)cc2)c1 95797199 FNXSKSRVFULQKU-GGPKGHCWSA-N 338.407 1.621 0 1 EDAF O=C1NN=C2COc3ccc(NC4CNC4)cc3N2[C@@H]1c1ccccc1 299841441 ZVYUSQAOJILKNG-GOSISDBHSA-N 349.394 1.454 0 1 EDAF NS(=O)(=O)c1ccc(OCc2nonc2-c2ccccc2)cc1 299838712 NKUMSFFJZJCAGG-UHFFFAOYSA-N 331.353 1.963 0 1 EDAF O=C(c1ccc(F)cc1)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1 299843072 LTSHAJJDOOSVDC-HUUCEWRRSA-N 328.347 1.346 0 1 EDAF O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H](O)C[C@H]1O 653697823 MXWPHBJOKVLZIZ-ORAYPTAESA-N 328.364 1.935 0 1 EDAF COC(=O)c1cccc(CCCCc2c(O)nc(O)nc2C(=O)O)c1 1772603838 WMZJVSMKFZLEDX-UHFFFAOYSA-N 346.339 1.938 0 1 EDAF Nc1ncnc2c1c(C1CCCCC1)cn2[C@@H]1O[C@H](CO)C[C@H]1O 1857545929 IUSAQUQHTCLMBX-XTQGRXLLSA-N 332.404 1.702 0 1 EDAF CN(C)C(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1 1857600506 GLFIIAMCUNIKEX-QPEQYQDCSA-N 333.367 1.371 0 1 EDAF C[C@]1(C(=O)N[C@@H]2CCCCNC2=O)CON=C1c1cccc(Cl)c1 772707 IOPZQBNUMDDUOT-DYVFJYSZSA-N 349.818 1.866 0 1 EDAF CCN1CCN(CCC/N=c2/c(-c3ccccc3)c(O)c2=O)CC1 103535389 NKQZMZUEOZTDNW-JZJYNLBNSA-N 327.428 1.223 0 1 EDAF Cc1cn([C@H]2C[C@H](O)[C@@H](OCCCc3ccccc3)O2)c(=O)[nH]c1=O 29341587 ZTDSDOIIMFFBIT-UXLLHSPISA-N 346.383 1.100 0 1 EDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3cccn3C)c1n[n+]2[O-] 29059543 ORAPKESSBHEAKJ-UHFFFAOYSA-N 337.339 1.484 0 1 EDAF O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc(Cc2ccc(F)cc2)n[nH]1 64744380 SXNPVEFBHOXCKX-BETUJISGSA-N 326.331 1.990 0 1 EDAF C[C@@H]1C(=O)N(C(=O)CO)[C@H]2CC[C@@H](C(=O)OCc3ccccc3)[C@H]12 27517946 ZSIATSNLYVCVIM-AEIGPULVSA-N 331.368 1.122 0 1 EDAF COc1cc2[nH]nnc2cc1C(=O)N[C@H]1CCCCN(C(C)C)C1 26157551 ZGXKAMNNBAXARU-LBPRGKRZSA-N 331.420 1.959 0 1 EDAF COC(=O)[C@@]1(C)[C@@H]2[C@]3(C)C[C@@H](O)[C@@H]1O[C@@]2(C(=O)OC)c1ccccc13 2356596694 OCEYHLNIWQJMDM-HIASJUPCSA-N 346.379 1.285 0 1 EDAF CC(=O)O[C@@H]1CN(C)CC[C@H]1c1c(O)cc(O)c2c(=O)cc(C)oc12 2356613433 LTVZFRYSQOSHSI-IAQYHMDHSA-N 347.367 1.863 0 1 EDAF CC(=O)OC1=C2C(=C[C@](C)(O)CC=C=C(C)C[C@@H]2OC(C)=O)OC1=O 2356644384 DNJZYPRCBNYJEQ-JRKZTMLVSA-N 348.351 1.822 0 1 EDAF CC(C)N1CCC[C@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356864113 ZSSKEHSSKHZEJZ-HNNXBMFYSA-N 344.439 1.937 0 1 EDAF N#CN1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 36380484 WVLSSZNMLRMRCB-UHFFFAOYSA-N 333.335 1.929 0 3 EDAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@@H](CO)C1 82081189 VTXDETKUWBSPEP-LLVKDONJSA-N 330.340 1.915 0 1 EDAF NC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C2CC2)c(OCC2CC2)n1 146220406 AGFOWDLWXFQXDY-WFASDCNBSA-N 347.390 1.786 0 1 EDAF NC(=O)[C@@H]1CC2(Cc3c(-c4ccc(Cl)cc4)n[nH]c31)OCCO2 299861483 IHENBLFNXPSWEV-GFCCVEGCSA-N 333.775 1.988 0 1 EDAF C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 299826664 RFCBCDCMEVUYDP-PKFZOGKJSA-N 341.407 1.692 0 1 EDAF O=C1c2ccccc2C(=O)N1CCc1cnc2nc(O)nc(O)c2c1 587557007 DWWTVUIJZBUDQA-UHFFFAOYSA-N 336.307 1.275 0 1 EDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587236131 SUEROSIQELWWRS-WDEREUQCSA-N 338.371 1.472 0 1 EDAF CCCC(=O)O[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12 17194653 NJJNAEMZQBLYRV-DDNRWTCHSA-N 330.377 1.726 0 1 EDAF CCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1 1857581571 PZUXVMXBCUMLGE-CQSZACIVSA-N 327.363 1.994 0 1 EDAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)CN4CCOCC4)C[C@@H]2N3)cc1 100107743 JHJKTHBCWFMANP-IAYSUGHESA-N 341.455 1.318 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccc(F)cc3)nc2n1 21178342 VYDBAUYRJXVVPK-UHFFFAOYSA-N 331.307 1.297 0 1 EDAF CN(C(=O)C12[C@H]3C4C5[C@@H]3C1(C(=O)C13C6C7C8C6C1C8C73)[C@@H]5[C@@H]42)C(C)(C)C 102966749 KNSWQKCIZCNLFC-RJUCXDDBSA-N 347.458 1.918 0 1 EDAF C[C@@H]1CN=C(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)N1 29489517 XOUGUXJTVDMPQN-SNVBAGLBSA-N 326.377 1.802 0 1 EDAF O=c1nc2oc(-c3ccc(F)cc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 38442680 AJCMOMCEDORGEW-NWANDNLSSA-N 346.314 1.436 0 1 EDAF COc1cc(C(=O)O[C@H]2C[C@H]3C[C@H](O)[C@@H](C2)N3)cc(OC)c1OC 13375090 QSSMPCOINVZTOL-RVMXOQNASA-N 337.372 1.123 0 1 EDAF biogenic CCOC(=O)C[C@@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203687 WKCKNPLLHPZUCV-GFCCVEGCSA-N 349.435 1.240 0 1 EDAF CC(C)CNc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1 96905622 VGRLAPNKWPZKIO-UHFFFAOYSA-N 331.428 1.047 0 1 EDAF COc1cccc(N2CCN(CN3C(=O)CC(C)(C)C3=O)CC2)c1 96921984 KUUAZQCRTRINBL-UHFFFAOYSA-N 331.416 1.560 0 1 EDAF C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O 238736727 GIJYIMKQGYYPHX-HUIZICOTSA-N 347.367 1.897 0 1 EDAF CCN(CC)C(=O)[C@@H]1S[C@@H]2N[C@H](c3ccccn3)NC(=O)[C@@H]2[C@@H]1C 618013144 BSEMDIDYLHSGMG-UTQUFZRUSA-N 348.472 1.362 0 1 EDAF c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CC4)CO[C@@H]32)cc1 36362070 GMIBKZQXVDRUBG-ZJIFWQFVSA-N 327.388 1.047 0 1 EDAF biogenic COC(=O)N1CC[C@@]2(C1)[C@H](OC)CN(c1ccccc1)S2(=O)=O 299867295 QCQCDYFCXIMOEB-UKRRQHHQSA-N 340.401 1.062 0 1 EDAF COC(=O)[C@H]1CC2(CC(=O)c3cc(C)cc(N)c3O2)C[C@@H]1C(=O)OC 587398253 DIZMHTCSLNIPLM-RYUDHWBXSA-N 347.367 1.653 0 1 EDAF COc1nccc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c12 586946497 ZBFPHRARBFJPLY-UHFFFAOYSA-N 336.373 1.584 0 1 EDAF CSc1nc(N)c2c(n1)N=C1COC(=O)[C@H]1[C@@H]2c1cccc(O)c1 1857580770 ILFQFGIUDIZOHL-WDEREUQCSA-N 342.380 1.877 0 1 EDAF O=C(NC[C@@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1ccoc1 773863 GDCNGRPNZFISSM-CYBMUJFWSA-N 346.314 1.824 0 1 EDAF C[C@H]1C[C@H]2CC(NC(=O)C(=O)O)=C3CCCN4CCC[C@]2(O)[C@@]34C1 2356393418 JTJYZGTVZHYAHW-YDOWWZDFSA-N 334.416 1.251 0 1 EDAF O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1F)N1CCOCC1 3020669 UDDKFYUQRCBGAD-UHFFFAOYSA-N 342.392 1.083 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3C=O)C(=O)O1 3980051 RFGBIIVBGFVWGS-HNNXBMFYSA-N 331.372 1.447 0 1 EDAF CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2 4238141 RPFCWYZXPVGZMD-UHFFFAOYSA-N 341.408 1.715 0 1 EDAF COc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)cc2)cc1O 59586288 YMUNILWOTSCYLI-UOWSJYKBSA-N 329.352 1.969 0 1 EDAF biogenic,in-vitro C[C@H]1C(=O)N=C(O)N(COCCO)[C@@H]1Sc1cccc(O)c1 28104822 HGPXRRILPDDRSZ-TVQRCGJNSA-N 326.374 1.169 0 1 EDAF Cc1ccc(=O)n(-c2ccc(OCCN3CCN(C)CC3)cc2)c1 103233826 RHOHGVJIDXPMPK-UHFFFAOYSA-N 327.428 1.772 0 1 EDAF O=C(NCc1ccc(F)cc1)c1nc([C@H]2CCCCN2)[nH]c(=O)c1O 28643297 LQEBEYDXCBIMKY-GFCCVEGCSA-N 346.362 1.359 0 1 EDAF CC(=O)c1cn(CC(=O)N2CCC(O)(CO)CC2)c2ccccc12 67642279 PCXKZWGKSOUGKX-UHFFFAOYSA-N 330.384 1.190 0 1 EDAF O=c1[nH]c(=O)c2cn(CCCCCCCCP(=O)(O)O)cc2[nH]1 66251153 JFOKCZIRDRQUSE-UHFFFAOYSA-N 343.320 1.536 0 1 EDAF COc1c2c(cc3c1[C@H](O)N1CC[C@@]34C=C[C@@H](OC)C[C@@H]14)OCO2 14677512 QCBISXLFMLFSEN-WWUSTAPYSA-N 331.368 1.715 0 1 EDAF biogenic CCNc1nc(Nc2ccccc2OC)nc(N2CCNCC2)n1 73273802 TUXNXRYCDZBEAH-UHFFFAOYSA-N 329.408 1.465 0 1 EDAF CS[C@]1(C(C)C)NC(=O)[C@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430492 FGODJNBVEIONFS-SJORKVTESA-N 347.440 1.360 0 1 EDAF biogenic O[C@H]1[C@H](O)C=C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@H]1O 40753848 YNNCSTZOAWTUPJ-MANSERQUSA-N 327.380 1.590 0 1 EDAF CC(=O)N[C@H]1CCN(c2ncc(C)c(NCc3ccccn3)n2)C1 82203477 LLYNUTOBRPPOFG-HNNXBMFYSA-N 326.404 1.507 0 1 EDAF CC(C)n1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](C)CN2 82211360 AHQOTDDVDVVVLY-LLVKDONJSA-N 330.388 1.895 0 1 EDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCN(CC)CC2)ncc1C 82202387 GFPZCORSKNTLNT-AWEZNQCLSA-N 335.452 1.681 0 1 EDAF COC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 199226377 QZAQJJPFQFSKED-MELADBBJSA-N 340.351 1.419 0 3 EDAF CCN(C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(C)=O)C(=O)NC(C)C 95895393 QCCVGQJIUJZNNC-BZSNNMDCSA-N 347.459 1.802 0 1 EDAF O=C([C@H]1CN(CCc2ccccc2)C[C@H]2OCC[C@H]21)N1CCCO1 96041198 INLZPVAXFWJYGY-OKZBNKHCSA-N 330.428 1.730 0 1 EDAF O=P(O)(O)C(Cc1cncc(-c2ccccc2)c1)P(=O)(O)O 84652826 ZJOQFOORZUSDPB-UHFFFAOYSA-N 343.212 1.973 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc3c(cc2[nH]1)OCO3 587203058 HTPUKJMLZBXOBO-NSHDSACASA-N 332.360 1.370 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586905100 YNCQSHOSSFCQML-WFASDCNBSA-N 329.381 1.779 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2cc(Br)c(F)c(F)c2[nH]1 586887093 DSWAUVVVIKVZKI-BYPYZUCNSA-N 335.104 1.982 0 1 EDAF CCOC(=O)Cc1nc2cc(I)cnc2[nH]1 587777541 PXGVAUKCOKAMEU-UHFFFAOYSA-N 331.113 1.668 0 1 EDAF Cc1nnc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)o1 208961740 JSNWKBXJWOMCJF-UHFFFAOYSA-N 336.359 1.760 0 1 EDAF O=C1NC(=O)C(=Cc2ccc(-c3ccc4c(c3)CNC4=O)s2)N1 1857742566 FUYOHNLRYMIVCL-UHFFFAOYSA-N 325.349 1.839 0 1 EDAF CCC(=O)O[C@@H]1[C@H](O)C=C2CCN3Cc4cc5c(cc4[C@@H]1[C@@H]23)OCO5 2356333670 UEHWEXPUCDLSTI-BYNBJNPRSA-N 343.379 1.710 0 1 EDAF CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC 8581984 KIWLNXLVLDAZRB-UHFFFAOYSA-N 329.360 1.475 0 1 EDAF Cc1ccc2c(c1)[n+]([O-])c(NCCN1[C@@H](C)CCC[C@H]1C)n[n+]2[O-] 101099763 XTMGCVNZYHMNJA-OKILXGFUSA-N 331.420 1.485 0 1 EDAF Cc1cccc(OCC2(CNC(=O)C3CCCC3)C[C@@H](O)[C@H](O)C2)n1 2356300072 AKMFSOTZSMJUDK-HZPDHXFCSA-N 348.443 1.577 0 1 EDAF CCCn1c(=O)c2c(nnn2[C@H]2CCCC[C@@H]2O)n(CCC)c1=O 26749751 BGADFHJEBWKORI-RYUDHWBXSA-N 335.408 1.051 0 1 EDAF CN(C)C1=C(Cl)C(=O)N(c2nc(Cc3ccccc3)n[nH]2)C1=O 64481085 TUTSXSPXBBFGLU-UHFFFAOYSA-N 331.763 1.281 0 1 EDAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356524121 QYZWTXGXAUWICB-BXKDBHETSA-N 347.346 1.624 0 1 EDAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(CC3CC3)CCN21 2356619012 QNVLDTBUZFNPRD-UXHICEINSA-N 329.488 1.649 0 1 EDAF COc1ccc(NC(=O)CS(=O)(=O)c2c(C)cccc2N)cc1 27211407 WHAQNSMHTBYIOC-UHFFFAOYSA-N 334.397 1.998 0 1 EDAF CO[C@H]1O[C@@H](OC)[C@H](O)[C@]1(O)CCC=C(C)CCC=C(C)C(=O)O 2356862317 UZEPTXOLRZFMEM-PQEBFOHHSA-N 344.404 1.591 0 1 EDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C2CC2)C(=O)[C@@]31C 491144 QWOCRSJPHISUNA-LJQANCHMSA-N 339.395 1.781 0 1 EDAF biogenic C[C@H]1C/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O1 38356142 LHDGUPDIEZSEGS-HRABQTKNSA-N 326.345 1.049 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@H](N3CCCC3=O)CN1CC2 45337644 INWWWTILZXHHJN-OWCLPIDISA-N 345.443 1.325 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2 49784613 OYDGHJTZNAFKAQ-UHFFFAOYSA-N 338.346 1.957 0 1 EDAF CN1CC(=O)N2[C@@H](c3cccnc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 84604216 BXZUOXMMUCNMGS-APWZRJJASA-N 346.390 1.878 0 1 EDAF CC(=O)NCCCC[C@H](N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 98208874 CDFJPCDMYIJWOC-HNNXBMFYSA-N 345.399 1.674 0 1 EDAF in-vitro CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C)cc12 299856781 CBIKXNIYOMAPLP-UHFFFAOYSA-N 339.355 1.721 0 1 EDAF COc1ccc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)cc1F 299829926 MYEFALZXNPDAAK-UHFFFAOYSA-N 349.387 1.749 0 1 EDAF Nc1ncc(Cl)nc1-c1nc(=Nc2ccc3nc(O)oc3c2)[nH]o1 473155153 PLTHDRJNIXAEFX-UHFFFAOYSA-N 345.706 1.775 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCO[C@H]1C2 299805784 DJOWCLQOXZPXAD-JSGCOSHPSA-N 325.796 1.134 0 1 EDAF Cc1cnc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cnn2c1 653779522 KQRJTKFFGJSHBR-UHFLRCPYSA-N 326.400 1.707 0 1 EDAF C[C@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)C1=O 653789001 WHPJJJNESHTZAJ-UONOGXRCSA-N 329.400 1.119 0 1 EDAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445095 WPDCVKGIUHLISC-FMTVUPSXSA-N 348.351 1.554 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1 586892333 RVDWCCPEEDGRID-YUMQZZPRSA-N 337.076 1.083 0 1 EDAF CNC(=O)c1cnc(N2CCN(Cc3ccccc3C#N)C2=O)s1 74379840 ZRJAYGADWGOEBG-UHFFFAOYSA-N 341.396 1.817 0 1 EDAF NS(=O)(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1 1772648694 LESAWXMGKBXNAN-UHFFFAOYSA-N 330.373 1.126 0 1 EDAF COc1cccc2c1C[C@H](N(C(=O)[C@H]1CNCCO1)C1CC1)CC2 1772639533 JHRJPSPULKRNSF-CRAIPNDOSA-N 330.428 1.532 0 1 EDAF COCCNc1nc2nonc2nc1N(C)CC[C@@H]1CCCCO1 13594208 FYGONSSBAVIFHX-NSHDSACASA-N 336.396 1.467 0 3 EDAF CO[C@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCCc1cc2c(cc13)OCO2 14692303 FCLDQBDXFYQJPD-SNRMKQJTSA-N 329.396 1.969 0 1 EDAF COc1cccc(-c2cc(NC(=O)[C@@H]3CN(C#N)CCO3)on2)c1 1857604725 CMIIRZQQBWCEDQ-AWEZNQCLSA-N 328.328 1.471 0 1 EDAF CC(=CCOc1cc(=O)c2c(O)oc(O)c3c(=O)cc(C)c1c32)CO 2356343256 NVHZOIRAVVRHAC-UHFFFAOYSA-N 344.319 1.781 0 1 EDAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4049464 GNLBKMODYPDONZ-WBVHZDCISA-N 344.367 1.497 0 1 EDAF Cc1cc(NC(=O)CCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)n[nH]1 6723755 VDCMCYUAMKFKLC-JLUCKKNBSA-N 328.372 1.244 0 1 EDAF O=C(Cn1c(=O)c2ccccc2n2nncc12)NCCc1ccccc1 6816932 JNNTVFFLPXSQAT-UHFFFAOYSA-N 347.378 1.403 0 1 EDAF O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccnc(Cl)c1 64728732 NTYZFOAFVNTQRB-UHFFFAOYSA-N 328.155 1.391 0 1 EDAF COCCN(Cc1sccc1C)C(=O)[C@@H]1CCCN(C(N)=O)C1 65453522 FIAUUIVIZQMZRY-CYBMUJFWSA-N 339.461 1.822 0 1 EDAF COC1=C(O)C=C2C(=O)Oc3c(OC)c(O)cc4c3[C@@H]2[C@H]1OC4=O 2356550976 WLSLSHYMTUVYSP-NOZJJQNGSA-N 332.264 1.298 0 1 EDAF COc1cccc(CN2CCN(Cc3ccon3)C[C@H]2CCO)c1 36385572 POCRBDYXSXNIKI-QGZVFWFLSA-N 331.416 1.752 0 3 EDAF COc1ccc(CCNC[C@H](O)c2ccc(OC)c(O)c2)cc1O 238737031 CIFHSYDHDAKBKT-INIZCTEOSA-N 333.384 1.981 0 1 EDAF c1cnn(CCCO[C@H]2CC[C@H]3[C@@H]2OCCN3CC2CCOCC2)c1 299843254 PCXPSFBQQNOAAA-FHWLQOOXSA-N 349.475 1.948 0 1 EDAF O=C(N[C@H](Cc1nc2cccnc2[nH]1)C(=O)O)OCc1ccccc1 587203704 RTHBGCBHMBXZCD-CYBMUJFWSA-N 340.339 1.880 0 1 EDAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 586915634 GFIBPBRORNWFCR-QGHHPUGFSA-N 340.339 1.981 0 1 EDAF N[C@]1(c2nc3ccc(I)cc3[nH]2)CCOC1 587248765 VTHUINDCYPDCCB-LLVKDONJSA-N 329.141 1.742 0 1 EDAF Cc1nc([C@H]2CCOC2)c2c(N3CCc4ncncc4C3)ncnn12 169711695 NOFHLAWUWUMPRX-LBPRGKRZSA-N 337.387 1.289 0 1 EDAF COCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCCC1)S2 3008032 MSERANXRTOZCOA-QGZVFWFLSA-N 349.456 1.919 0 1 EDAF Cc1cc(NC(=O)CCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)n[nH]1 102839494 VDCMCYUAMKFKLC-LWWSYDQCSA-N 328.372 1.244 0 1 EDAF CCN(CC)CCNC(=O)c1nnc(Cc2ccccc2OC)o1 20902301 AMPOYLAWHPMPAQ-UHFFFAOYSA-N 332.404 1.741 0 1 EDAF NCc1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1 2356856043 RWCOGXDDVNNVRE-COXVUDFISA-N 340.431 1.086 0 1 EDAF O=c1cc(-c2ccc3c(c2)OCCO3)nc2nc(-c3ccccn3)[nH]n12 219614145 DXZLJVLYHGIQAO-UHFFFAOYSA-N 347.334 1.918 0 1 EDAF CC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1 84711109 UXKNNDLQXMAHTR-UHFFFAOYSA-N 330.369 1.758 0 1 EDAF Cn1c(Cc2nc3ccccc3o2)nc(N2CCOCC2)cc1=O 84668906 KUTINQOLZAMPFB-UHFFFAOYSA-N 326.356 1.349 0 1 EDAF CO[C@@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@H]2C(=C[C@H]1O)CCN2C 238759519 FWGFMRUWDLZDIQ-RNJTYBCJSA-N 333.384 1.011 0 1 EDAF CCC(=O)N1[C@@H]2CN(C(=O)NC(C)C)c3ccccc3[C@@H]2[C@@H]1CO 95894034 OGQFJAWXEAJONO-VYDXJSESSA-N 331.416 1.690 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@H](O)[C@@H]1OC(=O)[C@]3(C)[C@@H]4O[C@@H]4C[C@]2(C)[C@H]13 606574512 ACXQJXRUXSASPM-NCTQDXHTSA-N 346.379 1.787 0 1 EDAF biogenic O=C(O)c1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1F 586966847 PDZCRHDQFWBEKV-UHFFFAOYSA-N 336.304 1.894 0 1 EDAF O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)c(F)cc2c1=O 5932810 KMIGYQSPWJYMNI-UHFFFAOYSA-N 345.374 1.973 0 1 EDAF N[C@@H](CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1 14949358 ALYDHKYIEHDFLS-IBGZPJMESA-N 349.434 1.831 0 1 EDAF CCOC(=O)C(=O)Nc1ccc2oc(C(=O)OCC)cc(=O)c2c1 169318368 LOUWXFHUJAATGY-UHFFFAOYSA-N 333.296 1.471 0 1 EDAF CN(C)CCNC1=C(c2cn(C)c3ccccc23)C(=O)N(C)C1=O 1857560405 DVTVSVOXXBOYNO-UHFFFAOYSA-N 326.400 1.039 0 1 EDAF C[C@H](O)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13 1857753553 JQEZXXRPUSQBOK-SLMVMZEMSA-N 334.368 1.210 0 1 EDAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356435125 RVXNORLERZFOTB-IEKSPZHNSA-N 348.439 1.881 0 1 EDAF CCCNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2 2458817 PUQVVVLXUHBEAI-NHAYFPRASA-N 340.423 1.803 0 1 EDAF O=S(=O)(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103243594 HYJBTXDUOWQZOX-PHIMTYICSA-N 345.262 1.679 0 1 EDAF COC(=O)[C@@H]1N=C(SC(C)C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 103000865 JZSLRXIYDZQHFW-FRRDWIJNSA-N 346.408 1.888 0 1 EDAF CCC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC1 101544455 FXBSXRLWDPFQAV-JOCQHMNTSA-N 328.409 1.941 0 1 EDAF CN1C[C@@H](NCc2cccnc2)CCC[C@@H](C(=O)NC2CC2)CC1=O 2356579764 DTEPWHIQRXQBAQ-WBVHZDCISA-N 344.459 1.467 0 1 EDAF CCOC(=O)c1nnn(CS(=O)(=O)c2ccc(Cl)cc2)c1C 45349114 KWTNUNVQKYKQCY-UHFFFAOYSA-N 343.792 1.848 0 1 EDAF CN(C)C[C@H]1OC[C@@H]2CCN(C(=O)NCc3cccc(F)c3)C[C@H]12 96088939 QORZCTSZVFFZIQ-BHYGNILZSA-N 335.423 1.934 0 1 EDAF CC(C)c1cc([C@@H]2CCCN2C(=O)CN2C(=O)CCNC2=O)no1 95517349 CYVQLUIVGNYWQR-LBPRGKRZSA-N 334.376 1.403 0 1 EDAF CCCNC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 250376195 FJDRIMCESNQYSC-FHIRATQRSA-N 332.425 1.556 0 1 EDAF CCN(CC)C(=O)[C@@H]1S[C@@H]2N[C@H](c3ccccn3)NC(=O)[C@H]2[C@H]1C 618013137 BSEMDIDYLHSGMG-GGXZVJIVSA-N 348.472 1.362 0 1 EDAF CCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)nn(C)c3O)cc21 299870282 WAPKHROASZVRMZ-UHFFFAOYSA-N 328.372 1.729 0 1 EDAF Oc1nc(O)c2ccc(-c3cc(CN4CCOCC4)cs3)nc2n1 587564418 RVZGUUSOWAXRGN-UHFFFAOYSA-N 344.396 1.997 0 1 EDAF O=C1c2ccc(O)cc2O[C@@](CO)(C(=O)O)[C@H]1c1ccc(F)cc1 587358825 XNRZCIVUKIPGBC-WMLDXEAASA-N 332.283 1.706 0 1 EDAF CN1C(=O)NC(=O)[C@H](C(=O)Nc2cccc(Cl)c2Cl)C1=O 1772610127 LBSKROCSUANXBX-ZETCQYMHSA-N 330.127 1.256 0 1 EDAF C[C@@H]1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2 13573132 UJVBEXKCDJJMNK-LLVKDONJSA-N 349.456 1.779 0 3 EDAF COc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1 13826965 OEYGYYXUEWJGCM-AATRIKPKSA-N 342.355 1.148 0 1 EDAF CC(C)(CC(N)=O)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207420855 SQEJNRMIGWJALG-UHFFFAOYSA-N 332.404 1.527 0 1 EDAF O=C([C@@H]1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2 220109 DZDUIKWIYRLCJH-HNNXBMFYSA-N 336.432 1.676 0 3 EDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NC(=O)COc1ccccc1 2356309606 VKSPWHPCSKNEPM-QGZVKYPTSA-N 341.407 1.768 0 1 EDAF C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO 3818670 HQCQZXVPGLSSFA-DYVFJYSZSA-N 337.379 1.037 0 1 EDAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](O)C2=O 100825627 DQZRHRLTSJNVBC-IAGOWNOFSA-N 332.308 1.792 0 1 EDAF endogenous,in-man O=C(O)c1cn([C@@H]2C[C@@H]2F)c2cc(N3CCNCC3)c(F)cc2c1=O 27088774 SOIYLVIADLPREH-SWLSCSKDSA-N 349.337 1.531 0 1 EDAF Cc1cc2c(c(-c3cncc(C(=O)N4CCCC4)n3)c1)O[C@H](CN)C2 67713381 UUUJAGTWEVBSCI-AWEZNQCLSA-N 338.411 1.950 0 1 EDAF O=C(NCCc1ccccc1)NN1CN[C@H](Cc2ccccc2)C1=O 64470300 GIDYGFFBEPHEAM-QGZVFWFLSA-N 338.411 1.444 0 1 EDAF NC(=O)[C@@H](CCC(=O)O)NC(=O)c1cccc(-c2cccc(O)c2)c1 62224839 CILFKLCFPHNPJZ-OAHLLOKOSA-N 342.351 1.508 0 1 EDAF CN1C[C@@H](NC(=O)C(C)(C)C)CCC[C@@H](C(=O)NC2CC2)CC1=O 2356690556 CAMQUTNBCIHLBE-OCCSQVGLSA-N 337.464 1.445 0 1 EDAF O[C@@H]1[C@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@@H]1Oc1ccccc1 2356820436 FKWIBBBONPXVFN-ZKXLYKBJSA-N 328.368 1.103 0 1 EDAF CCCOc1ccc(OC)cc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1 39291400 QPXUYQLYVJSOLC-UHFFFAOYSA-N 328.332 1.414 0 1 EDAF COCCCNC(=O)c1cnc(NCCOC)nc1-c1ccco1 82142074 NKQDKLISHAHBBQ-UHFFFAOYSA-N 334.376 1.561 0 1 EDAF Cn1cccc1C(=O)N1C[C@H](OCC2CCOCC2)[C@H]2COC[C@H]21 96185048 INEZIXKQUYHRHZ-UAGQMJEPSA-N 334.416 1.308 0 1 EDAF COc1c(O)cc(O)c(C(=O)[C@H](CO)[C@H](O)c2ccccc2)c1O 238784477 XLOOFDFXCPOMLM-QMTHXVAHSA-N 334.324 1.337 0 1 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)c(OC)c1 254133095 TVDFWGUKMIRJAD-HANCSVJESA-N 325.408 1.964 0 1 EDAF N[C@@H](C[C@@H]1C/C(=N\[C@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O 263620928 QDTWKLJWNHRCPJ-KJUOPAQGSA-N 328.368 1.816 0 1 EDAF in-vitro COc1cc2c3c(c1)O[C@](C)(c1cnc(C(=O)O)cn1)[C@@H](C2)C3=O 587434742 AJKFXZNSDXEOOX-BTDLBPIBSA-N 326.308 1.846 0 1 EDAF Oc1ncnc2[nH]c(-c3nc(Cl)cnc3Br)nc12 587005209 CLISRUBTBFFBSH-UHFFFAOYSA-N 327.529 1.931 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)C(=O)Nc2cccc(F)c21 962928781 SQIQNWZOBXNBRI-LJQANCHMSA-N 339.370 1.869 0 1 EDAF Cc1ccc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2c1 1772609539 RQXWHABEPOUPIX-UHFFFAOYSA-N 347.421 1.630 0 1 EDAF C[C@]1(C(=O)NC[C@@H]2CCCO2)CCC(=O)N1CCc1ccccc1 427107 QITUISRABXQHML-QFBILLFUSA-N 330.428 1.905 0 1 EDAF COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1 3814858 PIKOPKOXFNIUMO-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccnc1 3905709 OWXFZDWSURDISF-WVKUQDAKSA-N 326.356 1.010 0 1 EDAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4049465 GNLBKMODYPDONZ-DOTOQJQBSA-N 344.367 1.497 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O)Nc1ccccc1 2356287551 LLOMGTSPXDDZDW-IKGGRYGDSA-N 342.399 1.121 0 1 EDAF C[C@@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@@H]12 29126835 RMEGAJCBGZGRNA-PRRDBKRISA-N 326.356 1.364 0 1 EDAF CN(CCO)c1cncc(C(=O)NCC(C)(C)c2ccccc2)n1 28882438 WMDJUFVXOGNTHO-UHFFFAOYSA-N 328.416 1.613 0 1 EDAF O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28864031 MCBPNBNOZSJZLM-ZJIFWQFVSA-N 346.383 1.340 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCCc3ccccc3)[C@H]2O)c1 2356558450 AKMGDCGXQRESTO-FQBWVUSXSA-N 343.427 1.440 0 1 EDAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356846041 OJRIVZRKOGCYKY-BCGVMYJISA-N 347.459 1.805 0 1 EDAF C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@H]23 33833342 BTHCJHQOYFUIMG-VKDXXNDOSA-N 337.416 1.273 0 1 EDAF O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@@H](O)[C@H]2Cl 14924375 WCUYELNCMCEJQL-UGUYLWEFSA-N 336.771 1.474 0 1 EDAF biogenic O=P(O)(O)C(Nc1cc(-c2ccccc2)ccn1)P(=O)(O)O 84655519 ILDQYPKLOXAUMC-UHFFFAOYSA-N 344.200 1.800 0 1 EDAF CC(=O)O[C@]1(C)CC[C@](O)([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O 85647891 GKWXWQDSWHKAPT-WRQOLXDDSA-N 330.421 1.052 0 1 EDAF COCCNC(=O)[C@@H]1CN(Cc2sccc2C)C[C@H]2OCC[C@H]21 96064894 IHEGHEWQIWKKOD-RRFJBIMHSA-N 338.473 1.656 0 1 EDAF Cc1cn2c(=O)c(-c3ccnc(N[C@@H]4CCOC4)n3)cnc2s1 299849818 AUPYYOQTWBETNM-SNVBAGLBSA-N 329.385 1.722 0 1 EDAF Cc1cc(F)c2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586938636 KYBKFOFKNKLHMT-VIFPVBQESA-N 337.380 1.783 0 1 EDAF Cc1cc2c(cc1O)[C@H](c1cn3c(n1)CCCC3)N[C@H](C(=O)O)C2 963554831 VAHXEIMLZIQWOM-SUMWQHHRSA-N 327.384 1.922 0 1 EDAF CCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1 4061646 ZDZIWINYMLMGQZ-UHFFFAOYSA-N 343.412 1.277 0 3 EDAF CC[C@@H](CO)[C@@H]1C[C@H]2N[C@@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@@H](O)[C@H]13 12509695 WYDZMORYICOMBG-WDHWJEEKSA-N 328.456 1.502 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCCCc2ccccc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582135 LWHNYGCBYGZRPD-XRQSXFTLSA-N 337.347 1.229 0 1 EDAF Cc1cc(=O)cc2c3c1[C@@H](O)[C@@H]1[C@H]4C[C@H](C)[C@@](C=C2)(C(=O)O4)[C@]31O 1857538902 HASLLIKRBUGNQG-NWGUUBAESA-N 326.348 1.184 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O)c1ccc(F)cc1 2356380559 JZRPKUUZRMPDHF-YESZJQIVSA-N 336.407 1.606 0 1 EDAF COC1=C[C@@H]2C(=O)c3c(cc(O)c(OC)c3O)O[C@H]2C(OC)=C1O 2356352389 SCPFFNCDOFSDHX-RWBAJPLHSA-N 336.296 1.626 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@H](CN3CC(F)(F)C[C@@H]3C(=O)O)CC[C@@H]2CN1 100060777 OXQXJYQSWZFDBB-NJMOYASZSA-N 346.374 1.260 0 1 EDAF in-vitro C[C@@H]1NC(=O)OC12CCN(C[C@@H](O)[C@@H]1COc3ccccc3O1)CC2 28759969 UKPQYRLJFADOEL-ZENOOKHLSA-N 348.399 1.150 0 1 EDAF COc1ccc(CN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc1OC 101591886 MGYAQEPRQTVZOM-KLMZWAEPSA-N 325.408 1.964 0 1 EDAF COCCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc(C)c(C)cc43)[C@H]2N1C 103752731 FZMRBPGUUJMYRG-JQFCIGGWSA-N 342.443 1.791 0 3 EDAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCc1c[nH]cn1)C(=O)C2 26164009 NFLOUSBWUCKCLG-IAQYHMDHSA-N 325.434 1.267 0 1 EDAF CCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[C@H]1OCc2c(O)cccc21 2356575906 HNQPGCGWGUMCPB-OBVSXPTNSA-N 340.416 1.378 0 1 EDAF Cc1ccc(CN2CCN(Cc3cn(C)nc3C)C[C@@H]2CCO)o1 22932756 ZBZPITPZBRHARO-KRWDZBQOSA-N 332.448 1.699 0 3 EDAF CCN1C=C2C(=Nc3ccc(F)cc3N=C2N2CCN(C)CC2)N1 39336835 JLYHIQOGBOUJJO-UHFFFAOYSA-N 328.395 1.871 0 1 EDAF CO[C@@]12C[C@H]3C(=O)C[C@]1(C)O[C@@H](O2)[C@@H]3COC(=O)c1ccccc1 14635878 SHOUCAYJMPKJEJ-KAEUXLIGSA-N 332.352 1.927 0 1 EDAF biogenic O=C(N[C@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086245 KTRJIPDRSCXEPZ-NSHDSACASA-N 343.339 1.469 0 1 EDAF CN(CC(=O)N1CCCNCC1)C(=O)c1coc(-c2cccs2)n1 82085730 UFWHSLBPVIBEQC-UHFFFAOYSA-N 348.428 1.297 0 1 EDAF CN(CCCON1C(N)=NC(N)=NC12CCCC2)c1ccccc1 87721916 QOKSKPMJRHYCOE-UHFFFAOYSA-N 330.436 1.660 0 1 EDAF C/C1=C\C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 238761404 VDHBZYVHRJQOLV-AETKXEPVSA-N 335.400 1.193 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2[C@]13O[C@@H]3[C@@H]1OC(=O)[C@@]3(C)C=CC[C@]2(C)[C@@H]13 257493707 NKOJSPXFEJGWKH-JAAZKKFESA-N 346.379 1.132 0 1 EDAF Cc1ccc(S(=O)(=O)N2C(=O)N[C@@]3(C[C@H]4CC[C@H]3C4)C2=O)cc1 299844840 XLKPWHOZLJWZMV-MQIPJXDCSA-N 334.397 1.794 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(CCO)cc3[nH]2)c1 587142022 JEDBPQUFEGCLEA-UHFFFAOYSA-N 335.360 1.551 0 1 EDAF COC(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2n1 587228006 DGRCSWPHKDSPRG-UHFFFAOYSA-N 338.367 1.646 0 1 EDAF COC(=O)C[C@]1(C(OC)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438579 GRWAFWAZHWCLOC-DIFFPNOSSA-N 336.340 1.363 0 1 EDAF CCOC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 5100668 DXZSECSGNSEJQW-SJKOYZFVSA-N 329.356 1.074 0 1 EDAF O=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1ccccc1 6751471 SKFMFIMPABFXRG-UHFFFAOYSA-N 332.363 1.966 0 1 EDAF CN1CC[C@]23c4c5cc6sc(N)nc6c4O[C@H]2[C@@H](O)CC[C@@H]3[C@H]1C5 29549896 KKRYMNWLKBTOGZ-XHUUVTHGSA-N 343.452 1.908 0 1 EDAF CO[C@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@]31CCN(C)[C@@H]2C5 100308896 DENICFHULARDRG-MAAHGYRXSA-N 329.396 1.789 0 1 EDAF O=C(O)c1ccc(CNC[C@@H]2COCc3nc4cccnc4n32)cc1 2356299092 WKXAEVLGCVAXRQ-CQSZACIVSA-N 338.367 1.991 0 1 EDAF O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@@H]1CO 28256873 LOQZMNRVCPCVIX-HZPDHXFCSA-N 332.400 1.771 0 1 EDAF C[C@H](c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1cccc[n+]1[O-] 27526493 XWRUXXOOKMERED-LLVKDONJSA-N 341.410 1.258 0 1 EDAF C[C@@H](O)[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32 238752423 JDFOFHZAWHYLEB-PTSMELIWSA-N 340.423 1.222 0 1 EDAF COC[C@@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@@H](C1)O2 96019173 CMYRUELWQDTRSX-STQMWFEESA-N 338.429 1.457 0 3 EDAF O[C@H]1CC(CNCc2ccccn2)(COc2cccnc2)C[C@@H]1O 299843612 UYIFLKZZNMUTOM-IRXDYDNUSA-N 329.400 1.147 0 1 EDAF COc1cc(/C=C/C(=O)N[C@@H](O)C(=O)c2ccc(O)cc2)ccc1O 653687472 QDAQTXSEIPFKEE-NUTIFNJFSA-N 343.335 1.437 0 1 EDAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(S(N)(=O)=O)c2c1 587650327 RXXBSXOIHWUJQE-UHFFFAOYSA-N 342.320 1.238 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cccnc3[nH]2)cc1 586932047 UFAMEQLPPUJYFN-UHFFFAOYSA-N 332.385 1.787 0 1 EDAF O=C1Nc2ccccc2[C@@]12CCc1nc3nc(O)nc(O)c3cc1C2 587556601 WVFNGFXWRZNSLT-SFHVURJKSA-N 334.335 1.815 0 1 EDAF CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O 11687038 PYBPORWWSICOQW-UHFFFAOYSA-N 337.383 1.906 0 1 EDAF N=C(N)c1ccc(-c2ccc(N3CCN(CC(=O)O)CC3)cc2)cc1 13739736 OSUJYDBLUXTXMD-UHFFFAOYSA-N 338.411 1.844 0 1 EDAF COc1cc(O)ccc1[C@H]1Oc2cc(O)cc(OC)c2C(=O)[C@@H]1O 14643270 RMRYFAKOWGKOQX-DLBZAZTESA-N 332.308 1.792 0 1 EDAF biogenic,in-vitro O=C1N[C@@H]2[C@@H](N3CCCC3)CCC[C@H]2N(Cc2ccccc2)C1=O 169325647 WCGJSLQFWDDEHS-GVDBMIGSSA-N 327.428 1.531 0 1 EDAF N[C@H]1CCN(c2cc3c(cc2F)c2nc[nH]c2c(=O)n3C2CC2)C1 1857760583 DYJYRJWOEBFGHB-VIFPVBQESA-N 327.363 1.889 0 1 EDAF CN(C)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 109652 CGQARENYJPAZLG-UHFFFAOYSA-N 334.445 1.015 0 1 EDAF O=C1[C@@H](O)N=C(c2ccccc2)c2cc(Cl)ccc2N1CCO 2005524 ZPCPWNCFYGEMEO-MRXNPFEDSA-N 330.771 1.835 0 1 EDAF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 103229727 IDNPHGVHLGZACH-GHMZBOCLSA-N 336.413 1.512 0 1 EDAF CCCn1c(=O)c2nc(C3CCC(CN)CC3)[nH]c2n(CCC)c1=O 29555032 GHPLWQRIVGHSEY-UHFFFAOYSA-N 347.463 1.939 0 1 EDAF COc1ccc2c(c1)C[C@H](C(=O)O)N2C(=O)[C@H](C)C[C@@H](C)C(=O)O 28264635 YXFPWOYOLGBNPE-GPCCPHFNSA-N 335.356 1.784 0 1 EDAF NC(=O)c1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1 73195930 XUYGENJSMNOEQT-UHFFFAOYSA-N 336.330 1.948 0 1 EDAF COCCNc1ncc(C(=O)N2CCOCC2)c(-c2ccccc2)n1 82132860 OIRZKUDRWUKJLM-UHFFFAOYSA-N 342.399 1.674 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 195470291 SBRWXRGDSRABIH-MPTQWLOMSA-N 339.347 1.744 0 1 EDAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587827499 JNTJVTKJAXVDHE-YNDPZYNBSA-N 348.212 1.266 0 1 EDAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1ccn(C)n1 587638934 KFBWTVTUNAWICR-UHFFFAOYSA-N 327.296 1.617 0 1 EDAF CN(c1cccc(F)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1772619183 HBJFRUKYWAOXCA-UHFFFAOYSA-N 349.343 1.181 0 1 EDAF CN1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccccc2)no1 12530080 HGHIYANXXFHMER-STQMWFEESA-N 344.371 1.463 0 1 EDAF biogenic CCCC[C@H](CCN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13536955 QBQPXRKMZSXKAH-ZIAGYGMSSA-N 343.468 1.650 0 1 EDAF Cc1ccc2nc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc(=O)n2c1 18042937 NCMDSAPAULPKIS-TXEJJXNPSA-N 348.428 1.126 0 3 EDAF CC[C@H]1[C@@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@H]([C@H]2[C@H]5O)N3[C@@H]1O 169292662 CJDRUOGAGYHKKD-AWJQBJAMSA-N 326.440 1.555 0 1 EDAF in-man Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21 4239153 BJYHXSAMPDBPAD-UHFFFAOYSA-N 329.385 1.289 0 1 EDAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cn1 103234948 ASABPQJSRGUBJG-MKMNVTDBSA-N 336.376 1.337 0 1 EDAF Cn1c(CO[C@@H]2CN(C(=O)c3ccno3)C[C@@H]2F)nc2ccccc21 2356775396 MJLUYLSUKRGMOK-XHDPSFHLSA-N 344.346 1.941 0 1 EDAF CC=C(C=C(C)C=CC=CC[C@H](C)[C@H](O)[C@@H](O)C(N)=O)C(=O)OC 2356819738 FEQKQISWJNDCPC-CWRNSKLLSA-N 337.416 1.398 0 1 EDAF CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 34801568 GCIMHFJQKQXNFG-SFHVURJKSA-N 344.411 1.923 0 1 EDAF CC(=O)N1CCC2(CC1)C[C@H](NS(C)(=O)=O)c1ccccc1O2 71984735 DMIVOTDUCFJWIL-AWEZNQCLSA-N 338.429 1.441 0 1 EDAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NCc1ccccn1 82203514 QVIVOYLONBCEEP-ZDUSSCGKSA-N 326.404 1.494 0 1 EDAF CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 96272472 VKZHEBWHIAUPNW-IRXDYDNUSA-N 325.412 1.030 0 1 EDAF CCCS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 473249658 XRTMFEVFCNQGPZ-MNOVXSKESA-N 348.432 1.571 0 1 EDAF COc1cc(/C=C/C(=O)N[C@H](O)C(=O)c2ccc(O)cc2)ccc1O 653687471 QDAQTXSEIPFKEE-KDEAJPOZSA-N 343.335 1.437 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(Br)c(F)c2[nH]1 586942533 MCZQOGHQHMWKRO-UHFFFAOYSA-N 337.174 1.018 0 1 EDAF CN(Cc1nc2ccc(CO)cc2[nH]1)S(=O)(=O)c1cccnc1 586929470 VLFNMIZAFQSHGM-UHFFFAOYSA-N 332.385 1.271 0 1 EDAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587786322 QAMFYELPALCYSF-NXEZZACHSA-N 325.328 1.584 0 1 EDAF Cc1ccccc1NC(=O)COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169303579 POXAKRISOWOOGE-FGKVKJMOSA-N 329.352 1.674 0 1 EDAF Cc1cn(-c2ccc(C(=O)N(C)[C@@H]3CCN(C#N)C3)cc2F)cn1 1857606761 FFBLJPPQYUNUEM-CQSZACIVSA-N 327.363 1.947 0 1 EDAF Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1 1857775068 WPPWDFYGZHFOAE-UHFFFAOYSA-N 335.385 1.670 0 1 EDAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)n2)cc1 2356318615 HHCBIUPMTUGRMF-QBPKDAKJSA-N 342.399 1.149 0 1 EDAF CC=C[C@H](O)C[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCCC(=O)O 2356329010 POZILVSYXIGOPV-QZWWFDLISA-N 344.448 1.768 0 1 EDAF COC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2[C@@H]3[C@H]1O)OCO4 105236949 SZCHXNLVRKQEGO-LSZYVWPRSA-N 331.368 1.285 0 1 EDAF O=c1[nH]c(=O)n(C[C@@H]2C[C@H](O)c3ccccc32)cc1Br 28635909 BAHUGSKUTSDXMF-UFBFGSQYSA-N 337.173 1.520 0 1 EDAF COc1ccc2c(c1)n(O)c(NCCN1[C@@H](C)CCC[C@@H]1C)n[n+]2=O 28867265 HZJZPYSSRPZCCS-STQMWFEESA-N 348.427 1.872 0 1 EDAF COC(=O)[C@]1(CO)c2[nH]c3ccccc3c2[C@H](C)[C@]2(O)CNCC[C@@H]12 2356483724 VDOQDOXJVIKQNH-QNLNDQRBSA-N 344.411 1.029 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)NC3CCCC3)[C@H](O)[C@H]2O)n1 2356488767 ZPXHINBUOPDRGE-CSFVBSKPSA-N 349.431 1.121 0 1 EDAF COC(=O)CS[C@@H]1CC(=O)O[C@@H](C)CCCCC[C@@H](O)C1=O 2356720662 GANFTQHQTNCEFG-QJPTWQEYSA-N 332.418 1.477 0 1 EDAF CCOC(=O)[C@@]1(OCC)CCNC(=O)c2[nH]c(Br)cc21 2356753442 XMAXDKHEKBQGSH-CYBMUJFWSA-N 345.193 1.706 0 1 EDAF CNC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)OC)cc1 7096796 KTBQNEHKIYYTHN-UHFFFAOYSA-N 342.351 1.850 0 1 EDAF biogenic O=C(NCCO)c1c(N2CCCC2)cc(-c2ccccc2)oc1=O 84740151 FXDUCLWBNVQQFY-UHFFFAOYSA-N 328.368 1.629 0 1 EDAF CC(C)n1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](C)CN2 82211362 AHQOTDDVDVVVLY-NSHDSACASA-N 330.388 1.895 0 1 EDAF CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)C[C@H](N)C(C)C 95635566 IUVBKBWWRUPUTB-IHRRRGAJSA-N 343.468 1.260 0 1 EDAF in-vitro NS(=O)(=O)c1cc(-c2cnc(C(=O)N3CCCC3)o2)cs1 473133101 XITSHBBXCNVWIW-UHFFFAOYSA-N 327.387 1.287 0 1 EDAF Nc1cccc(Br)c1-n1c2c(c3c1OC(=O)C3)CC(=O)O2 587937651 UMWOOXHQBKUPFH-UHFFFAOYSA-N 349.140 1.745 0 1 EDAF C=C(NC(C)=O)c1nc2cc(I)cnc2[nH]1 587203251 KCXRMFRGDHESCC-UHFFFAOYSA-N 328.113 1.669 0 1 EDAF Cc1nc2[nH]c(CCS(=O)(=O)N(C)C)nc2cc1Br 586929879 BZRMXKYBZKGQMS-UHFFFAOYSA-N 347.238 1.463 0 1 EDAF Cc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1F 586939647 QLNYYADZFDTSHX-VIFPVBQESA-N 337.380 1.783 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cnc(Br)cc3[nH]2)c1 586930757 XNCQRHYPOPPPEL-UHFFFAOYSA-N 342.178 1.363 0 1 EDAF CS(=O)(=O)Nc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1O 587563807 XMTVWBKYLNAQPC-UHFFFAOYSA-N 348.340 1.180 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CN3CCCC3)OCC1=O)O2 587395145 KNIVVLYXQQYZPT-IBGZPJMESA-N 342.395 1.860 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(n1)NC(=O)CO4)[C@@H](C2)C3=O 587440157 OTSZMQUVJBWKLU-DYZYQPBXSA-N 338.319 1.910 0 1 EDAF Cc1cc2c(cc1O)[C@H](c1cccc(OCCO)c1)N[C@H](C(=O)O)C2 963465269 AZDWYGUIDLUREC-WMZOPIPTSA-N 343.379 1.760 0 1 EDAF COc1cc(NCc2c[nH]c3nc(N)[nH]c(=O)c23)cc(OC)c1OC 13863049 DYQIZZCCBZKMML-UHFFFAOYSA-N 345.359 1.471 0 1 EDAF CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C)c3n2)CC1 4239177 TYBHNCJRXMFODS-UHFFFAOYSA-N 336.399 1.142 0 1 EDAF NCc1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@H]3[C@H]5[C@@H]4[C@H]32)cc1 1857534004 QCDMXSAWAIIPTD-FXHSTQRISA-N 338.451 1.734 0 1 EDAF Cc1noc(C)c1CNC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1 1857579777 ZLSARXCSQJEQIA-PIIMJCKOSA-N 347.415 1.357 0 1 EDAF NS(=O)(=O)c1cc2cnn(Cc3ccccc3)c(=O)c2cc1Cl 28014227 TWFSQFGFLSOIGK-UHFFFAOYSA-N 349.799 1.746 0 1 EDAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)=C(O)O 69488184 MDTPDOZXVAFDIJ-LLVKDONJSA-N 333.344 1.304 0 1 EDAF endogenous,in-vitro COc1ccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)cc1 2356529980 YIEXMUKHLBFROS-WNRNVDISSA-N 327.380 1.703 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2CC(=O)O 195229363 NNXMMDLIBQXLIJ-AYDFFVQHSA-N 347.367 1.323 0 1 EDAF CCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CCC1 95895847 USKATFAIQYPQIB-SOLBZPMBSA-N 330.428 1.668 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H]23)cc1 34259728 ARKZCTPRQBCZQG-RBSFLKMASA-N 344.415 1.240 0 1 EDAF biogenic Cc1cccc(CN2C[C@H](C)[C@@]3(CCN(CC(=O)N(C)C)C3=O)C2)c1 299841739 DRQUMZQYYTZAFJ-OXJNMPFZSA-N 343.471 1.754 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3CN[C@@H](C(=O)O)[C@H]3C1)O2 587398130 CETHHBGNOKMPGK-YFRNRWJPSA-N 330.384 1.754 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@H]1[C@@H](C(=O)O)[C@H]3C(=O)O)O2 587405285 VHSDJYFJYRRWFD-RIZFZJMLSA-N 345.351 1.723 0 1 EDAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cncnc2[nH]1 587202677 KLQJHRXMHPZNDU-LLVKDONJSA-N 341.327 1.795 0 1 EDAF C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 214106744 FWSIULONSQBZEO-ZFWWWQNUSA-N 332.400 1.590 0 1 EDAF COc1ccc2c(c1OC)[C@@]13CCC(=O)[C@@]4(O)O[C@@H]2C[C@]41N(C)CC3 14589332 VGXWMITWMBIILG-VUKOWNLVSA-N 345.395 1.542 0 1 EDAF COc1cccc(NC(=O)COC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 169366617 UIEIXODWPYQDNI-XHJXRLMESA-N 345.351 1.375 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2COC[C@@H](C1)N2C 101327756 GZPGZJZSZCAHMW-GHMZBOCLSA-N 339.823 1.522 0 1 EDAF C[C@H]1C(=O)N=C(O)N(COCCO)[C@H]1Sc1cccc(O)c1 28104833 HGPXRRILPDDRSZ-ZANVPECISA-N 326.374 1.169 0 1 EDAF O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32 34532746 KPWKPPYUQLHPDZ-YKODBGQOSA-N 332.352 1.461 0 1 EDAF biogenic,in-vitro CO[C@H]1NC(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@@H]1OC 73313042 OLZHBZWIEFURJT-ZIAGYGMSSA-N 336.369 1.499 0 1 EDAF O[C@H]1C=C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@@H](O)[C@H]1O 40753842 YNNCSTZOAWTUPJ-OKYOBFRVSA-N 327.380 1.590 0 1 EDAF COc1cccc(CNC(=O)c2nc3cc(OC)ccc3c(=O)[nH]2)c1 149084675 YKJPMZXVIFUFPW-UHFFFAOYSA-N 339.351 1.870 0 1 EDAF COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(C(OC)OC)[C@@H](C2)C3=O 587426832 BMDHUJRAQOUUSQ-MSINNMECSA-N 333.384 1.876 0 1 EDAF Cc1cc(C)c2cc3c(ccn3[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1 4056788 XGGWXDRQNGFDSY-FJIDUMEYSA-N 328.368 1.418 0 3 EDAF CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(Cl)cc1 169353669 KZWDNDSFVPGAAV-NEPJUHHUSA-N 337.763 1.182 0 1 EDAF O=C(NCC1CC1)[C@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]1O2 1857577541 BDNQWWGCPGVTSZ-ULQDDVLXSA-N 343.427 1.512 0 1 EDAF O=C(NCCNS(=O)(=O)c1cccc2cnccc12)C1CCC1 1857582058 IOWJQXMXPVMOQP-UHFFFAOYSA-N 333.413 1.429 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1ccccc1 3905689 SPPBQZVRWARTIS-GEEKYZPCSA-N 339.395 1.293 0 1 EDAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](O)[C@@H]2O 2356428091 XHPGELPUEMYJGR-KZNAEPCWSA-N 348.351 1.946 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(-c4cnccn4)cn3C)nc12 72315150 HWTJHLCFUZPPNL-UHFFFAOYSA-N 334.387 1.717 0 1 EDAF CC(=O)N1c2c(O)cccc2[C@]23CCN4CCC[C@](O)(CC[C@@H]12)[C@H]43 14857160 UKIKURKRXHZGBX-XGXHKWSGSA-N 328.412 1.758 0 1 EDAF biogenic CCCNC(=O)c1nnc2n1CCN(C(=O)c1ccc(F)c(F)c1)C2 74376529 WKIRSFIWRXPZEO-UHFFFAOYSA-N 349.341 1.352 0 3 EDAF CNC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 40848004 CQXHMHULCRZDGW-CQSZACIVSA-N 337.351 1.124 0 1 EDAF CCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](C)CN2 82211218 ODNBAXHDDZSYPQ-LLVKDONJSA-N 330.388 1.724 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C[C@@H]2C=C1[C@](O)(c1ccccc1)c1ccccn1 253674284 HJKICPDOSDEUDV-KHEUDHARSA-N 346.386 1.782 0 1 EDAF Cn1nccc1-c1cc2c(NC3CCOCC3)c(C(N)=O)cnn2c1 261185142 XFERTSZCVJQIAA-UHFFFAOYSA-N 340.387 1.425 0 1 EDAF C[C@H](CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C)C1CC1 618014717 FMYJXTNKLQIXHE-WOKLECCJSA-N 330.432 1.357 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@H]1[C@H](C(=O)O)[C@H]3C(=O)O)O2 587405282 VHSDJYFJYRRWFD-BRMXPFIFSA-N 345.351 1.723 0 1 EDAF COc1cc2c3c(c1)O[C@@](/C=C\N(C)C)(C(OC)OC)[C@@H](C2)C3=O 587426836 BMDHUJRAQOUUSQ-OEOHCLALSA-N 333.384 1.876 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1 586887342 FEZHUPGPDDQQAZ-LURJTMIESA-N 343.133 1.402 0 1 EDAF Cc1csc([C@@](O)(Cc2nc3c[nH]c(=N)[nH]c-3n2)C(F)(F)F)n1 587095214 YZXBRXYBTSZEKA-NSHDSACASA-N 344.322 1.475 0 1 EDAF CCC1=C(C)N[C@@H]2c3nc4nc(O)nc(O)c4cc3CCN2C1=O 587556453 VTTOHNJHKMLEKJ-ZDUSSCGKSA-N 327.344 1.107 0 1 EDAF COc1cc2c(cc1OC)[C@]1(C=CO[C@@H](CO)C1=O)N(C)[C@@H](C)C2 962640697 RRBLVEVTWDZIFT-PBQZTSCYSA-N 333.384 1.249 0 1 EDAF C[C@@]1(c2nonc2N)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977967 PWODVNADJZKCJC-FUXBKTLASA-N 344.705 1.446 0 1 EDAF O=C(CC1(c2ccncc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1 1772641935 IYKTWYLIBGEIKE-UHFFFAOYSA-N 342.439 1.340 0 1 EDAF COc1cccc2c(C(=O)NCc3cccc(F)n3)nc(N)nc12 1772655484 DRQYVTXYDZCVNL-UHFFFAOYSA-N 327.319 1.685 0 1 EDAF CCCC(CCC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@@H]1NC(=N)N 13914438 VUROMZOEXLKRSQ-KBXIAJHMSA-N 340.468 1.670 0 1 EDAF CC(=O)N(C(C)=O)c1ncn(C)c1S(=O)(=O)Nc1ccccc1 6387429 WVEHGISPCZSTLE-UHFFFAOYSA-N 336.373 1.120 0 3 EDAF CC(C)(C)n1c(=O)[nH]n([C@H]2NN=Cc3cccc4cccc2c34)c1=O 1652841 IFKHBTYTLLZHPJ-OAHLLOKOSA-N 337.383 1.730 0 1 EDAF CCOC(=O)c1nnc2c(C(=O)OCC)c3ccccc3n2c1N 1662916 GHDCMAVHPTXUBA-UHFFFAOYSA-N 328.328 1.818 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@H]1CCC[C@@H]1C(=O)O 27750299 SBVCLWGIUHSDRS-KBPBESRZSA-N 334.372 1.194 0 1 EDAF CC1(C)[C@@H](N2CNc3ccccc3C2=O)[C@@H](O)C[C@@H]2[C@@H](O)CCCN21 26575808 CBSBBPQRWPDRTP-QZWWFDLISA-N 345.443 1.249 0 1 EDAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1ccc[nH]1 29057002 FBZAOBSDYCUZGG-KRWDZBQOSA-N 341.411 1.339 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(F)cc2)n1 2356286783 ABPVDWJKBWGBII-WJFTUGDTSA-N 345.418 1.614 0 1 EDAF CO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@H]2[C@@H](CCN2C)C[C@H]1O 2356483421 KDFFHQWIQPWMSY-NRCBLJCLSA-N 335.400 1.091 0 1 EDAF N[C@H](CCC1=CN2[C@H](C(=O)O)CCC[C@@H]2[C@@H]2CCCN=C12)C(=O)O 2356564481 QLEZIMRJCGVZAZ-DGAVXFQQSA-N 335.404 1.235 0 1 EDAF N#CN1CC[C@@H](NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 45324791 KHBVYTYIEPVFNV-SNVBAGLBSA-N 334.228 1.968 0 1 EDAF CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12 49037523 WYHTXPAKFZNNJB-UHFFFAOYSA-N 349.416 1.919 0 1 EDAF CN1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1 198996787 CHZLSTXMQWLTDD-KANYHAFZSA-N 341.377 1.526 0 1 EDAF CNc1nc(N2CC[C@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 82131958 BIICQSBSPXIQQV-NSHDSACASA-N 345.403 1.404 0 1 EDAF CCOC(=O)c1nnn(CS(=O)(=O)c2ccc(OC)cc2)c1C 45339750 YSKPFBINEHCAPG-UHFFFAOYSA-N 339.373 1.203 0 1 EDAF CSc1nc2ccc(Cl)cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49020727 ZPWCGYHYDKHOAJ-KKOKHZNYSA-N 330.793 1.023 0 1 EDAF Cc1ccc(CNC(=O)c2nc(-c3cnccn3)nc(O)c2O)cc1 84705780 GNLILNAWVFHHHP-UHFFFAOYSA-N 337.339 1.583 0 1 EDAF COc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1 96929094 HNIJYJONEMOCKW-NSHDSACASA-N 340.426 1.557 0 1 EDAF Cc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3 95552233 BAUKMYDRBAHFKK-UHFFFAOYSA-N 342.424 1.858 0 1 EDAF C/C(=C\C[C@H](C)/C=C1\CN2CCC[C@@H]2[C@@](C)(O)[C@@H]1O)[C@H](O)[C@H](C)O 143491381 ROTIYIHXOAYCEN-LKYKOECYSA-N 339.476 1.217 0 1 EDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc[nH]n1 587870072 VPIBELVJEMWAOH-UHFFFAOYSA-N 338.249 1.779 0 1 EDAF NS(=O)(=O)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587089212 ZXRHAUQLNVPVPW-QMMMGPOBSA-N 342.371 1.960 0 1 EDAF CN1[C@H]2CC[C@@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C)C2 13650305 IYSFFCMYORSLNB-PHIMTYICSA-N 345.374 1.659 0 1 EDAF CN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O 13738519 QDTMSLOIVPCLDK-UHFFFAOYSA-N 325.459 1.395 0 1 EDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1COCC1=O 13862017 GGNPRFIUKYTFLP-GJZGRUSLSA-N 348.399 1.412 0 1 EDAF O=C(O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O 14643213 FCSOHSUDNFXNPU-YMRXKLBXSA-N 332.308 1.856 0 1 EDAF COC(=O)C1=CN=C[C@@H](C(=O)OC)[C@@H]1c1ccc(C(=O)OC)cc1 169694251 QJWZODPYOMNVGM-OCCSQVGLSA-N 331.324 1.487 0 1 EDAF N#CN1CC[C@@H](NC(=O)N2CC(c3ccnc(-c4ccccc4)n3)C2)C1 1857561294 BFHJEVCILOORMW-MRXNPFEDSA-N 348.410 1.808 0 1 EDAF CCOC(=O)C[C@@H]1Oc2ccc(S(=O)(=O)CC)cc2NC1=O 1857603712 OLJBIENOISCYCX-LBPRGKRZSA-N 327.358 1.133 0 1 EDAF CC(=O)OC[C@H]1O[C@@H](c2cccs2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1857752430 SVYIKWDCJFUCDO-REBRKWNGSA-N 342.369 1.615 0 1 EDAF Cc1ccc(S[C@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1 26172970 ADXWQPFQSDKRMV-ILXRZTDVSA-N 348.424 1.594 0 1 EDAF O=C(NCCNC[C@@H](O)c1ccc(O)c(CO)c1)Nc1ccccc1 26966300 WVBXRQOCXYTPQU-QGZVFWFLSA-N 345.399 1.329 0 1 EDAF O=C(Nc1ccccc1)c1noc2ncnc(N3CCOCC3)c12 20993693 XLLHAQCSNCPWEC-UHFFFAOYSA-N 325.328 1.707 0 1 EDAF COc1c(C)cnc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c1C 140530309 DFSIZXZUYZJXGY-UHFFFAOYSA-N 334.767 1.424 0 1 EDAF CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]4(CCN3[C@@H]1O)[C@H](O)C2 238763924 DDRPBINPMJTOIF-JARPPURTSA-N 328.456 1.946 0 1 EDAF COC(=O)C[C@]1(O)c2nc(C)cc3cc(O)cc(c23)O[C@@]1(C)OC 238770759 FEYMLRHRUOYXEI-SJORKVTESA-N 333.340 1.755 0 1 EDAF O=S1(=O)N=C(N[C@@H](CCO)c2ccccc2)O[C@H]2CCCC[C@H]21 96273939 KMQNGCXVSPSZTP-SOUVJXGZSA-N 338.429 1.727 0 1 EDAF CNC[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@H]1C 95661454 IMEZDPONTFBGMU-DOMZBBRYSA-N 348.447 1.905 0 1 EDAF CC(C)NC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95908014 GTWYPIFYOHIWKX-KKUMJFAQSA-N 341.452 1.005 0 1 EDAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)OC)CCC(=O)N12 238750839 AUISIAKBJMPSAA-SCLBCKFNSA-N 342.351 1.256 0 1 EDAF Cc1noc(C)c1CN1C[C@H](OCC2CCN(C)CC2)[C@@H]2COC[C@@H]21 299843200 OEKVHUMNQMMVJG-QYZOEREBSA-N 349.475 1.849 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(C)nccc2[nH]1 586930656 UTSFTTRAWQEWOQ-UHFFFAOYSA-N 332.385 1.801 0 1 EDAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(F)c3[nH]2)c1 586935992 LSMPQDNSLBCUDU-UHFFFAOYSA-N 348.359 1.133 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H](c2nc3c[nH]c(=N)[nH]c-3n2)C(F)(F)C1 587132545 SGAXVAHPMUBLKM-SSDOTTSWSA-N 340.334 1.687 0 1 EDAF CS(=O)(=O)NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772603661 GQPLOXKOTIXYDH-XYPYZODXSA-N 348.432 1.429 0 1 EDAF COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C 13816654 RJZZSCSWVGZKRO-VNQPRFMTSA-N 334.416 1.837 0 3 EDAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C3CCC3)CCN21 2356302871 HQCNIXNEDMGYJB-PMACEKPBSA-N 329.488 1.792 0 1 EDAF CCNC(=O)N1C[C@H](F)[C@H](OCc2nc3ccc(OC)cc3[nH]2)C1 2356316378 CHFHQMAOUOPEAA-SMDDNHRTSA-N 336.367 1.840 0 1 EDAF CC(=O)NC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1 2356322238 JVJWFAIBMKVJMT-IMRBUKKESA-N 348.321 1.117 0 1 EDAF CNc1nc(C)c2cc(-c3cn[nH]c3)c(=O)n(C[C@H]3CCOC3)c2n1 117716391 GYIJGOOAZHHYFF-LLVKDONJSA-N 340.387 1.568 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CCO 101248645 ZRAGLNJSRSYZFF-LVQVYYBASA-N 333.384 1.230 0 1 EDAF COc1ccc2[nH]c(=O)n(C(=O)N[C@H]3C[C@@H]4CC[C@H](C3)N4C)c2c1 103234004 OBSQXMOZMFTQSH-CNDDSTCGSA-N 330.388 1.521 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@@H]3C[C@@H](O)[C@@]2(O)C1 2356646331 XYBJVFHKXYSHOJ-YNDDWFLJSA-N 332.396 1.786 0 1 EDAF O=C(O)C1=N[C@H](C(=O)O)CC(C=CNCCc2ccc(O)cc2)=C1 2356788185 WMBBIDQRFOUIDC-HNNXBMFYSA-N 330.340 1.347 0 1 EDAF CN1CCC(=O)[C@]2(CCN(C)[C@]23C(=O)Nc2ccc(Cl)cc23)C1 49067838 BJHKPAPMLWRFDR-DLBZAZTESA-N 333.819 1.714 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@H](C)CN2 82212382 ZGRXNNPCWWHZRX-LLVKDONJSA-N 328.372 1.659 0 1 EDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894546 MGMULPPYCMIXAA-OKZBNKHCSA-N 344.436 1.654 0 1 EDAF CCOC(=O)c1cnc(N2CCOCC2)n2nc(-c3ccco3)nc12 299834738 TUECGVFALVZAQU-UHFFFAOYSA-N 343.343 1.398 0 1 EDAF CCN1C(C(=O)NC2CC2)=C(Cl)c2ccccc2S1(=O)=O 473113074 HOKMIFNKITXXCO-UHFFFAOYSA-N 326.805 1.897 0 1 EDAF Cc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1 653689035 QGUBRXNQBNBOAY-UHFFFAOYSA-N 347.421 1.630 0 1 EDAF COc1cc2c3c(c1)O[C@](C)(CC(=O)N1CCOCC1)[C@@H](C2)C3=O 587444445 PVXXEIQZGYDONV-SCLBCKFNSA-N 331.368 1.450 0 1 EDAF O=C([C@@H]1CCS(=O)(=O)C1)n1ncc2ccc(Cl)cc2c1=O 587655246 YCLDRHHKDPYYOH-SECBINFHSA-N 326.761 1.125 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2nc(Cl)c[nH]c-2n1 587232131 UNQKEAJIWZPUTA-NXEZZACHSA-N 337.811 1.994 0 1 EDAF Cc1c(O)ccc2c1[C@@](Cc1ccccn1)(C(=O)O)N[C@H](C(=O)O)C2 963512492 WYBKXSQQIPPXQT-UGSOOPFHSA-N 342.351 1.217 0 1 EDAF COc1cccc2c1C[C@@H](N(C(=O)[C@H]1CNCCO1)C1CC1)CC2 1772639535 JHRJPSPULKRNSF-MAUKXSAKSA-N 330.428 1.532 0 1 EDAF COc1ccc2[nH]c(=O)n(C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)c2c1 5122 HKBNGEJJECJLOW-QYJAPNMZSA-N 331.372 1.948 0 1 EDAF in-vitro CNc1cccc2c1C(=O)[C@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@H]1C2 2356323868 FRHIEXGDYQMFJP-LRDDRELGSA-N 342.395 1.826 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(F)cc1 4101274 HQADHCKFOJNBQO-OJXGSEEGSA-N 328.343 1.961 0 1 EDAF Cc1ccc2nc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc(=O)n2c1 4503715 NCMDSAPAULPKIS-VXGBXAGGSA-N 348.428 1.126 0 3 EDAF O=c1c(Cl)c(N2CCOCC2)cnn1-c1nc2ccccc2o1 4928806 VOUTVZNHLKJLFD-UHFFFAOYSA-N 332.747 1.864 0 1 EDAF CCC[C@@H](NCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21)C(=O)O 27724882 JTWNCDACYCOZMD-FDYHWXHSSA-N 326.393 1.074 0 1 EDAF O[C@@H]1CC(CNCc2ccc(F)cc2)(COc2cccnc2)C[C@H]1O 2356301677 UOAPMVUARVXONE-QZTJIDSGSA-N 346.402 1.891 0 1 EDAF N[C@@](CCc1cccc(Br)c1)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O 27203772 KBBBFEGYLOFMBR-MISXGVKJSA-N 342.189 1.885 0 1 EDAF COc1cccc([C@@H](CN)Nc2ncnc3c(C(N)=O)cccc23)c1 114343666 YCUXZFDOLJQXOU-OAHLLOKOSA-N 337.383 1.849 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCCCN2C1 28758489 CHEPGSNAEUFBIL-NSHDSACASA-N 338.839 1.746 0 1 EDAF O=C(Nc1cccnc1)c1ccc2[nH]c3c(c2c1)C[C@@H](CO)NC3=O 29125441 RIDYFVBIZGSZQM-LBPRGKRZSA-N 336.351 1.462 0 1 EDAF COC(=O)c1cc2c(s1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 27518412 YJKSYNPLPMIEJK-YPMHNXCESA-N 325.386 1.730 0 1 EDAF CC(C)N1CCC[C@@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356864114 ZSSKEHSSKHZEJZ-OAHLLOKOSA-N 344.439 1.937 0 1 EDAF COc1cccc2ccc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)cc12 98209556 OBSDXASMOUFNPX-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro CCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)NC(C)C 95871869 VTNWJIKWMRYGDU-RDJZCZTQSA-N 345.443 1.556 0 1 EDAF O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95907289 LWJLSYVKUAPPGR-OWCLPIDISA-N 330.384 1.226 0 1 EDAF C[C@H]1C[C@@H]([C@@H]2CC[C@H]3N2CCCC[C@]32OC(=O)[C@H](C)[C@H]2O)OC1=O 238771893 UWDIPKSFCOQITE-DYYNYKHFSA-N 337.416 1.248 0 1 EDAF O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC2)cc1 96271378 CPKDAOINIZWVTL-UHFFFAOYSA-N 346.412 1.798 0 1 EDAF CC(C)OCCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618014750 IUPMIJFOVJOTNO-KEYYUXOJSA-N 348.447 1.126 0 1 EDAF COc1cc2c(cc1O)[C@@H]1C=c3ccc(OC)c(OC)c3=CN1CC2 31949174 BQLXRTQKAXWVDP-INIZCTEOSA-N 339.391 1.550 0 1 EDAF biogenic COc1ccc(OC)c([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)c1 473157235 UIBOYPPGTBFRKQ-DLBZAZTESA-N 332.308 1.792 0 1 EDAF Cc1ccc(C(=O)N2C[C@H](N3CCOCC3)[C@H]3OCCC[C@H]32)cn1 299843894 ZJFSVBSRQIUMBG-IKGGRYGDSA-N 331.416 1.094 0 1 EDAF COc1ccc(O)n1-c1nn(-c2ncccn2)cc1Br 587939064 HWGBXKZMNSXZNB-UHFFFAOYSA-N 336.149 1.930 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)o1 586930793 HFZBKMLNDVDPBU-UHFFFAOYSA-N 335.341 1.802 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(C)=O)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169360933 PKXVKKIOGVQWKJ-SVDNQEPTSA-N 341.407 1.748 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1ccccn1)COC3 2356299672 LJAMONLPZPFQBM-GFCCVEGCSA-N 338.367 1.941 0 1 EDAF O=C1C=C[C@@H]2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@@H]25)C[C@H]3CCO 2356377754 KZKMFUPXPDGVQB-KLEBASTASA-N 336.435 1.932 0 1 EDAF COc1ccc(Cc2nnc(NC(=O)CN3CCOCC3)s2)cc1 103219420 ABHZFROVYMCJCJ-UHFFFAOYSA-N 348.428 1.408 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\C1CCC(O)CC1 28371116 IUDADGVGCUIJPK-VLGSPTGOSA-N 332.429 1.452 0 1 EDAF CC=C1[C@H]2C(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@@H]2O)[C@@H]14 2356423533 CNUNGQDJKFDEQI-ZDUSMZPESA-N 338.407 1.802 0 1 EDAF O=C(C[C@]12CC[C@H](O)[C@@]1(Cl)COC2=O)c1cc(O)ccc1O 2356728735 TXJDUJRYAVNVFX-QEJZJMRPSA-N 326.732 1.346 0 1 EDAF Cc1nsc(NC(=O)N2CCN(Cc3ccccc3F)C(=O)C2)n1 63856843 ANIQDMNFBPENKQ-UHFFFAOYSA-N 349.391 1.862 0 1 EDAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCO 82192716 MVISQLKDHWGGKS-SXDDYLKOSA-N 346.427 1.247 0 1 EDAF CCOC(=O)[C@H]1CN(C)C[C@H](c2cc(OC)c(C)cc2OC)C1=O 221646748 BMHVTJACMQSGMB-KGLIPLIRSA-N 335.400 1.790 0 1 EDAF CC[C@@H]1CN(C(=O)C(C)(C)C)CC[C@@H]1CC(=O)NCCN(C)C 25434135 TVJQYZOELOIKFX-HUUCEWRRSA-N 325.497 1.975 0 1 EDAF biogenic NC(=O)c1cncc(OCc2cccc(NC(=O)c3cnccn3)c2)c1 653916371 JBECMNZOKHEDLR-UHFFFAOYSA-N 349.350 1.802 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc3c(cc2[nH]1)OCCO3 586943760 JRRFKMWBPDVOMM-UHFFFAOYSA-N 325.390 1.206 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587260640 XJRWXTJAXBVAHN-JTQLQIEISA-N 336.355 1.486 0 1 EDAF Nc1nccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12 586922785 SOBUQJHXBXUKHB-UHFFFAOYSA-N 342.424 2.045 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cncnc3[nH]2)cc1 586931962 QNKSICBSVJBFJC-UHFFFAOYSA-N 333.373 1.182 0 1 EDAF COc1ccc(Cl)c2c1[C@@]1(C(=O)N2)c2c(cnn2C)CCN1C 963955117 NSNJZUYYDTZLHJ-INIZCTEOSA-N 332.791 1.766 0 1 EDAF Nc1nc(C(=O)NCc2cccc(CO)n2)c2cccc(F)c2n1 1772654305 PPOKTFIYGXDKBM-UHFFFAOYSA-N 327.319 1.168 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nc2ccccc2[nH]1 13082872 RJTTUJDDUGOVSG-FHYCKABGSA-N 336.351 1.309 0 1 EDAF C[C@H]1COc2cccnc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857547167 LDMXIBBXEVPMOJ-JTQLQIEISA-N 325.324 1.840 0 1 EDAF O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2 13581893 GFLULHGGFBMVRA-SNVBAGLBSA-N 326.315 1.511 0 1 EDAF COc1ccc(S(=O)(=O)c2ccc(NC3=NCCN3)cc2)cc1 25999705 JTFGFQONDDYRKW-UHFFFAOYSA-N 331.397 1.899 0 1 EDAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@H]1O 2356286966 UTENFTHNWXFQEK-RKTXRCNFSA-N 329.400 1.219 0 1 EDAF COCCNC(=O)[C@]1(C)CCN(C(=O)c2ccc3ccccc3n2)C1 61925974 GQOZNDNEFVRDSR-LJQANCHMSA-N 341.411 1.850 0 3 EDAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)CC1 27548667 DCWADFKHSDZNNE-UHFFFAOYSA-N 349.387 1.654 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)c1ccccc1)N2C(C)=O 28088464 OHUOYIUXXBLSTC-QKPAOTATSA-N 331.368 1.784 0 1 EDAF C[C@@H]1C[C@@H]2[C@@H]3C(C)(C)O[C@@]4(O)C(=O)[C@@]3(C)C(=O)[C@@]23[C@@H]1CC[C@@H](C)[C@]34O 2356776883 XZRYJRLGKRDBFM-DTNPPESLSA-N 348.439 1.691 0 1 EDAF O=C1N[C@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1CN1CCOCC1 72125964 VALHFLGTOWMYLP-KRWDZBQOSA-N 349.818 1.787 0 1 EDAF COCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](C)CN2 82211200 JOHFBVZJJRDVJI-SNVBAGLBSA-N 336.417 1.317 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1F 195315334 UKTZPUANWLOTRE-WVATUKLVSA-N 328.343 1.961 0 1 EDAF Cc1ncsc1CN1C[C@H]2OCC[C@H]2[C@H](C(=O)NCC2CC2)C1 96064890 CUDDJHODWUZHFH-RRFJBIMHSA-N 335.473 1.815 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 587232094 SYFJNYCKRZYEIE-RYUDHWBXSA-N 344.415 1.698 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cnc3ccccc3c2[nH]1 586923850 YNJRRZZJRYGFEA-UHFFFAOYSA-N 341.396 1.960 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3cc(OC)ncc3[nH]2)CC1 586952658 KRKXGERZBFDKQT-UHFFFAOYSA-N 338.433 1.886 0 1 EDAF C[C@]1(c2nc3c(O)nc(O)nc3[nH]2)C=C(c2ccccc2F)NO1 587154325 DGWVLYISLZBDCR-OAHLLOKOSA-N 329.291 1.694 0 1 EDAF CCc1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586936928 BOZJNKPVMNIUAS-JTQLQIEISA-N 333.417 1.898 0 1 EDAF COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)NCCc1ccc(O)cc12 963351711 IHWZPUIASOIPIR-HBUWYVDXSA-N 333.384 1.496 0 1 EDAF C[C@@H](O)c1nccc(N2CCN(c3noc4ccccc34)CC2)n1 13472160 CDOGNUKJWSSTBV-GFCCVEGCSA-N 325.372 1.998 0 1 EDAF COc1cccc(COc2ccc(-c3nnn(CCO)n3)cc2)c1 13744462 KUHDSHAIFLUFBX-UHFFFAOYSA-N 326.356 1.920 0 1 EDAF O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccccc1 200601 OLYSDIOTEBWZFP-UHFFFAOYSA-N 343.408 1.848 0 1 EDAF CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O 4411544 LYALUJDOJBFGIU-RWMBFGLXSA-N 343.468 1.942 0 3 EDAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1[C@@H](CO)C(=O)O 2356403449 JSZVEJFNBODKDT-GJZGRUSLSA-N 332.376 1.493 0 1 EDAF CCN1C[C@H]2CC(NC(=O)c3nn(C)c4ccccc34)C[C@H](C1)N2C 101258790 UEXYSYZWQCAMIT-HUUCEWRRSA-N 341.459 1.470 0 1 EDAF CCO[C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 100578838 CQJOKEDFXCKMKD-QZHFEQFPSA-N 329.396 1.789 0 1 EDAF CC(=O)O[C@@H]1C=CC[C@](O)(OC(=O)c2ccccc2)[C@@H]1OC(C)=O 2356521170 MHUXMRZLKRYBKX-INMHGKMJSA-N 334.324 1.355 0 1 EDAF CS[C@@]1(Cc2ccccc2)CN(C)[C@](CO)(SC)C(=O)N1C 2356562062 MHIUKVANXZGZSA-JKSUJKDBSA-N 340.514 1.744 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 27722541 XENJKTJZYMBEBZ-NSHDSACASA-N 335.425 1.983 0 1 EDAF O=C(O)C1=CC=CN(CCOC(=O)c2cc(Br)c[nH]2)C1 2356863796 USYCSGFGDCEHOI-UHFFFAOYSA-N 341.161 1.774 0 1 EDAF CC[C@H](C)[C@@H](O)/C(C)=C/[C@](C)(O)c1oc(=O)c(C)c(O)c1CO 34404084 HVGOTNBMFWSXLX-VFECHXBASA-N 326.389 1.707 0 1 EDAF Cc1ccc(-c2nc(C(=O)NCC(=O)OCCN(C)C)co2)cc1 82072264 IPYAWVLGVQRIMB-UHFFFAOYSA-N 331.372 1.485 0 1 EDAF COc1ccc(C(=O)Nc2nn[nH]n2)c(OC(C)C)c1[Si](C)(C)C 195317677 LVFUAIBLBSSQSV-UHFFFAOYSA-N 349.467 1.793 0 1 EDAF Cc1[nH]ncc1-c1cc2nc(CN3CCC[C@@H]3CO)[nH]c(=O)c2s1 145190928 HAXNQURVYXEYNI-SNVBAGLBSA-N 345.428 1.640 0 1 EDAF COc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1C 586937474 FJOMTXYCTRNVJJ-JTQLQIEISA-N 349.416 1.653 0 1 EDAF COc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1OC 587260289 QGCYHJDXSMITQR-LBPRGKRZSA-N 340.383 1.922 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(O)cc2[nH]1 586930201 NYFMGLNZTSXSIZ-UHFFFAOYSA-N 333.369 1.803 0 1 EDAF CCOC(=O)[C@H]1CN(C)C[C@@H](c2cc(OC)c(C)cc2OC)C1=O 169318759 BMHVTJACMQSGMB-KBPBESRZSA-N 335.400 1.790 0 1 EDAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cccnc4C3)ncnn12 169711805 DPZWYCQPJKWHLL-CQSZACIVSA-N 336.399 1.894 0 1 EDAF O=C(NC(c1ccccc1)c1ccccc1)[C@H]1C[C@H](O)[C@@H](CO)O1 1857610661 XNRSYDTVBXKMSF-GVDBMIGSSA-N 327.380 1.403 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](OC2=O)[C@H](OC)C=C2CCN(C)[C@H]21 2356410906 FBVWMHJCAYNZRK-XMTFNYHQSA-N 345.395 1.986 0 1 EDAF O=C1NC(=O)C2(CCC(=O)N2c2ccc(-c3ccccc3)cc2)C(=O)N1 3819191 QFZKHPPJLAADLC-UHFFFAOYSA-N 349.346 1.585 0 1 EDAF O=C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C1 6580482 CELXZEHETIGPKV-SFHVURJKSA-N 336.391 1.829 0 1 EDAF CCCCNC(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21 6916432 LLRDQYWRFSURRG-UHFFFAOYSA-N 344.337 1.979 0 1 EDAF CC[C@H](C)NC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 102126261 CTBJKLHUVGLGRD-ZKRAEAORSA-N 346.452 1.945 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)C3CCCC3)[C@@H](O)[C@@H]2O)n1 2356293104 CEGXAOPPWUMKIQ-XJNFMUPTSA-N 334.416 1.186 0 1 EDAF COCCn1nnnc1[C@@H](c1cccs1)N1CCN2CCC[C@@H]2C1 22464094 CDUBKIAYPIJQPX-UKRRQHHQSA-N 348.476 1.250 0 3 EDAF O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C([C@@](O)(c3ccccc3)c3ccccn3)[C@@H]2C1 28655164 HJKICPDOSDEUDV-RXZBFESWSA-N 346.386 1.782 0 1 EDAF COC(=O)Cc1cc(O)cc(O)c1C(=O)c1c(C)cc(O)cc1O 2356495022 BLJZEXDNDYBGEE-UHFFFAOYSA-N 332.308 1.764 0 1 EDAF CO[C@@H]1C[C@]23C(=C[C@H]1O)CC(=O)N2CCc1cc2c(cc13)OCO2 2356669829 OJIWFJDWAOXBJE-MZMPZRCHSA-N 329.352 1.105 0 1 EDAF COc1cccc2c1[C@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N13)N4C 83922112 VOUMVHRRAVBACH-YOBHYXJGSA-N 330.384 1.106 0 1 EDAF in-vitro CC(C)(C)c1ccc(-c2cc(C(=O)N[C@@H](CO)C(=O)O)on2)cc1 45301579 BWAFMGOJRBVWFK-ZDUSSCGKSA-N 332.356 1.814 0 1 EDAF CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21)C(=O)O 230037564 ODAIHABQVKJNIY-YHQUGGNUSA-N 340.420 1.462 0 1 EDAF CCc1cc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)n[nH]1 618014903 MGNBOEAUISGHSL-PKWAYOAASA-N 342.403 1.119 0 1 EDAF CCn1cc(CC(P(=O)(O)O)P(=O)(O)O)c2ccccc21 299871219 YBWXYXHLQWJZEO-UHFFFAOYSA-N 333.217 1.885 0 1 EDAF CCOC(=O)C[C@H](C(=O)CC)c1nc2nc(O)nc(O)c2cc1C 587559480 IYRZQZNMIMTLPB-SECBINFHSA-N 333.344 1.760 0 1 EDAF N=C(N)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930145 MWIHHSAFHJTVAH-UHFFFAOYSA-N 329.385 1.302 0 1 EDAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3C3(CC(CO)C3)N12 962671664 SBKVDJFORJZALS-MRRYMGGUSA-N 326.396 1.931 0 1 EDAF O=C1C[C@@]2(N[C@H]3Cc4c2ccnc4C3=O)c2cc(Cl)ccc2O1 963288400 AAVRGWBQHFAJCV-SJCJKPOMSA-N 326.739 1.998 0 1 EDAF COc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@H]2O)cc1 2356359587 NZRJASHOKZGMKT-SQNIBIBYSA-N 348.443 1.220 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3cccs3)[C@@H]2O)cc1 2356302471 WGRJZZBBBPDABA-HLLBOEOZSA-N 346.452 1.704 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccnc1 3905710 OWXFZDWSURDISF-XCCSTKFXSA-N 326.356 1.010 0 1 EDAF COc1cc2c(cc1OC)C(=O)N1C=C(/C=C/C(N)=O)C[C@H]1C=N2 29325759 VHSOJPKFEZMSMB-UFFNRZRYSA-N 327.340 1.560 0 1 EDAF CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C=O 27202601 IXSPWUYRPHTJOU-ZFWWWQNUSA-N 348.399 1.600 0 1 EDAF O=c1n([C@H]2CO[C@H](CO)O2)ccc2nc(-c3ccc(F)cc3)cn12 26825612 FDTHTNOYKAFMTF-CABCVRRESA-N 331.303 1.166 0 1 EDAF CCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O 29392089 VVIRFPRKWLIIJA-STQMWFEESA-N 334.372 1.262 0 1 EDAF COc1cc2c(cc1O)CCN1C=c3cc(OC)c(OC)cc3=C[C@@H]21 2356875364 ZPFPRNIXQQLRBU-INIZCTEOSA-N 339.391 1.550 0 1 EDAF O=S(=O)(NC1CNC1)c1ccc(-c2ccnc3[nH]ccc23)cc1 40938857 ZFDSWWQGWFRMQV-UHFFFAOYSA-N 328.397 1.480 0 1 EDAF CC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O 199308785 RPIJRIYTAGVOJO-FQMFYJAASA-N 328.405 1.730 0 1 EDAF O=c1ncn(CCc2ccccc2)c2nc(N3CCOCC3)sc12 84733417 MHHMSRXSBYTHDX-UHFFFAOYSA-N 342.424 1.932 0 1 EDAF Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]4C3)nc(N3CC4CC3C4)n2)cn1 221244686 MGLHFNAIGIEWPO-CBKZZEEASA-N 335.415 1.571 0 1 EDAF N[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccccc1 96904005 VHOKSFYGSMXMTN-GOSISDBHSA-N 335.411 1.912 0 1 EDAF C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N1C(=O)C[C@@H](C)C1=O 653780465 JVURCFMCKMMZQZ-OLZOCXBDSA-N 347.390 1.258 0 1 EDAF COc1cc2c3c(c1)OC(COC(C)=O)(COC(C)=O)[C@@H](C2)C3=O 587441915 VGLCAKUUYBEPHZ-ZDUSSCGKSA-N 334.324 1.308 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1ccccn1)O2 587406954 GAAOYVQBSUEBNI-QGZVFWFLSA-N 346.408 1.878 0 1 EDAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1cnn(C)c1C 587639337 RZPOPLIXPBSGKC-UHFFFAOYSA-N 341.323 1.926 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cnc(Cl)cc3[nH]2)n(C)c1 586947038 JDXPXDWYDHNGAF-UHFFFAOYSA-N 325.781 1.525 0 1 EDAF CCS(=O)(=O)NCCCc1nc2ccc([C@H](N)N=O)cc2[nH]1 586942919 TUYDHBGNDYXGFW-CYBMUJFWSA-N 325.394 1.159 0 1 EDAF COCc1nc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cs1 963491398 NIDNBDNZMBQNPO-XHDPSFHLSA-N 334.397 1.992 0 1 EDAF COC(=O)CCC(=O)N1CCC[C@](CO)(Cc2ccccc2F)C1 12209611 VRZPHOVDNGEEIQ-SFHVURJKSA-N 337.391 1.923 0 3 EDAF CC(=O)OC[C@@H]1O[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1OC(C)=O 13783013 DKMYMXJQJJGTRY-QRTARXTBSA-N 334.324 1.906 0 1 EDAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C3CCC3)CCN21 2356302873 HQCNIXNEDMGYJB-WOJBJXKFSA-N 329.488 1.792 0 1 EDAF COCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1 101473288 UXJHAZJZRAYWTH-UHFFFAOYSA-N 343.387 1.412 0 1 EDAF C[C@@]1(c2cccc(NC(=O)c3ccc(O)nn3)c2)COCC(N)=N1 113658426 HERLEGFVQLSJDB-INIZCTEOSA-N 327.344 1.037 0 1 EDAF NC(=O)CC[C@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O 2356448199 SKXHEWJKXKMUKV-CQSZACIVSA-N 348.362 1.436 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C(N)=O 105526397 KNJVSCVZXDFUKO-IGQOVBAYSA-N 332.356 1.317 0 1 EDAF CC1(C)[C@@H](n2cnc3ccccc3c2=O)[C@@H](O)C[C@@H]2[C@@H](O)CCCN21 26575083 CTAIXJFLHBHSCR-QZWWFDLISA-N 343.427 1.306 0 1 EDAF CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(N)=O)cc2)N=C1C 100086804 ILAMHXGKMQNMBK-JYRVWZFOSA-N 330.340 1.741 0 1 EDAF O=C1NC(=O)[C@H](S(=O)(=O)c2ccc(Br)cc2)S1 29214763 IEFUJTXJWMUZKP-QMMMGPOBSA-N 336.188 1.532 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]([C@](C)(O)COS(=O)(=O)O)CC[C@]2(C)O 2356490723 SZXOZYZKNYDKBM-LWGJEFJTSA-N 336.450 1.770 0 1 EDAF O=C(CCn1c(=O)c2cccn2c2cccnc21)NCc1ccccn1 20512412 VGOWPFLTXHKFPU-UHFFFAOYSA-N 347.378 1.751 0 1 EDAF COc1ccc(CN2C(=O)CO[C@@H]3CN(C4CCOCC4)C[C@@H]32)cc1 503865223 NZHKGZHROBGEJH-ZWKOTPCHSA-N 346.427 1.286 0 1 EDAF biogenic COc1ccc2c(OC)c(CC(=O)C(C)(C)O)c(=O)n(C)c2c1OC 1585372 BNQPPABEVYVPJN-UHFFFAOYSA-N 349.383 1.447 0 1 EDAF biogenic COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CCCSC)C(=O)O 45364200 QCHZPRMVMIXVCG-QWRGUYRKSA-N 334.438 1.470 0 1 EDAF COc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(C[C@H](C)O)cc1=O 14828362 HHVGNERHSSAHHN-XYZCENFISA-N 346.335 1.840 0 1 EDAF biogenic COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1O[P@](=O)(O)c1ccccc1)N2C 195244534 WJTKWTJTOSZMKO-SPWCGHHHSA-N 339.328 1.538 0 1 EDAF O=P(O)(O)C(Nc1cncc(-c2ccccc2)c1)P(=O)(O)O 84652827 AAHSJQYCSXHAGK-UHFFFAOYSA-N 344.200 1.800 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2C[C@@H](OC)[C@@H]1N2C 40712247 VHNFNHMRSQZOLD-QMHWVQJVSA-N 333.384 1.493 0 1 EDAF CC[C@@H](C)C(=O)OCc1ccc([C@@](O)(CO)COC(C)=O)c(O)c1 238735561 HOBFKDUWYXUJHR-PIGZYNQJSA-N 340.372 1.225 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC1CCCCC1 618013192 MJGADAXXAABUTL-DHSIGJKJSA-N 344.459 1.891 0 1 EDAF COc1cccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)c1OC 473158419 WROBTIYYHLLRNW-DOTOQJQBSA-N 332.308 1.792 0 1 EDAF Cc1cccc(CN2CC[C@H]3[C@@H]2CCN3C(=O)c2cnn(C)c2)n1 299842691 ISMDPZCGSHLTNB-IRXDYDNUSA-N 325.416 1.613 0 1 EDAF COCCCNC(=O)[C@H]1CC(=O)O[C@H]1c1ccc(OC)c(OC)c1 5035886 CUBRFBMMKHMWQB-LRDDRELGSA-N 337.372 1.461 0 3 EDAF CCOP(=O)(COCCn1cnc2c(N)nc(N)nc21)OCC 5884346 BYIFEVGFTLNGIN-UHFFFAOYSA-N 344.312 1.231 0 1 EDAF CCc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NC[C@H]2O 13807585 DAMRVORXKAEKOE-CQSZACIVSA-N 328.372 1.874 0 1 EDAF C[C@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169295465 BVTGEMDEGYHAAO-MYDCDKHLSA-N 330.428 1.879 0 1 EDAF CC1=C(Sc2cc(C)cc(C)c2)[C@H](COCCO)C(=O)NC1=O 102826829 XHNLVFGRVFKGSQ-AWEZNQCLSA-N 335.425 1.951 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CCC[C@@H]1C(=O)O 27750291 SBVCLWGIUHSDRS-KGLIPLIRSA-N 334.372 1.194 0 1 EDAF Cc1ccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 28873934 CMWXWZMYQZNSCV-UHFFFAOYSA-N 339.399 1.152 0 1 EDAF O=C1COC2(CCN(CC[C@H]3COc4ccccc4O3)CC2)CN1 27996777 CKJXRXSJUXLFOS-AWEZNQCLSA-N 332.400 1.198 0 1 EDAF O=C(NCC(=O)N(CCO)CC1CC1)c1cc2cc(Cl)ccc2[nH]1 28134214 VXNFHMZOKAQUOK-UHFFFAOYSA-N 349.818 1.782 0 1 EDAF COc1cc(O)c2c(c1OC)O[C@@H](c1ccccc1O)[C@H](O)C2=O 14643374 UFHWCYJJVIMVKN-CABCVRRESA-N 332.308 1.792 0 1 EDAF biogenic COCCNC(=O)C(C)(C)n1cc(NC(=O)Cc2ccccc2)cn1 74387699 GZOLQTLNUNZUJX-UHFFFAOYSA-N 344.415 1.562 0 1 EDAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN)cs1 82069118 RUJYDQWRSWVSQE-ZDUSSCGKSA-N 347.440 1.549 0 1 EDAF FC(F)(F)c1nc(NC2CC2)c2nnn(C[C@H]3CCCO3)c2n1 84712294 MXSCSXHIMLDAQT-MRVPVSSYSA-N 328.298 1.993 0 1 EDAF CCCCN1[C@@H]2C(=O)NC(=O)N(CCC)[C@H]2N[C@H]1c1ccccn1 618013606 VSFUCOVSMJZABP-RRFJBIMHSA-N 331.420 1.442 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccccc1 618015097 SYSNWEBZPHVPER-YEWWUXTCSA-N 338.411 1.511 0 1 EDAF CN1C[C@H]2CN(C(=O)NCc3cccc(F)c3)CCC[C@@]2(C(=O)O)C1 299843793 YHUAUAMKSJIYDJ-KBXCAEBGSA-N 349.406 1.764 0 1 EDAF Oc1nc(O)c2nc(C(F)(Br)Br)[nH]c2n1 587086702 GVJMVQFSFGZTSI-UHFFFAOYSA-N 341.922 1.634 0 1 EDAF Cc1ccnc2c1CCN[C@]2(CN1C(=O)CCC1=O)c1ccccc1 963068132 JXTHWOFEYJWFDO-HXUWFJFHSA-N 335.407 1.928 0 1 EDAF COc1cccc2cc3c(nc12)C(CC(=O)O)(CC(=O)O)NCC3 963049233 BIDFXXOCLRMXSB-UHFFFAOYSA-N 330.340 1.534 0 1 EDAF COc1cc(Nc2ncc3c(n2)N(C)CC(=O)N3)cc(OC)c1OC 1772581091 HSPUNNDBSPCKBD-UHFFFAOYSA-N 345.359 1.634 0 1 EDAF CCc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1 13118798 OONQPWYVAKUMGG-UHFFFAOYSA-N 335.414 1.397 0 3 EDAF COCCNC(=O)[C@H](OC(=O)c1ccco1)c1ccccc1OC 4900363 IUTKZYPBQZONAQ-OAHLLOKOSA-N 333.340 1.949 0 3 EDAF Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc2n1 26404641 DOWMVOLSMAPVBX-UHFFFAOYSA-N 338.323 1.849 0 1 EDAF CC(C)NC(=O)c1cnc2nc(N3CC[C@H](N)C3)c(F)cc2c1O 26990154 FODFVKXFVUVRMB-VIFPVBQESA-N 333.367 1.150 0 1 EDAF O=C1N[C@@H](c2ccccc2)C(=O)N1C[C@H](O)COc1ccccc1 66075642 ZBGHOJHONUVRAZ-HOCLYGCPSA-N 326.352 1.719 0 1 EDAF COC[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O 49784308 KNNNAWROZODOGY-QGZVFWFLSA-N 332.375 1.995 0 1 EDAF CCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21 84757967 HDOZVDVCQITIFE-UHFFFAOYSA-N 339.399 1.567 0 1 EDAF C[C@@H]1CN([C@@H](C(=O)NC[C@H]2N=Cc3cncnc32)c2ccccc2)C1=O 49817625 CISZNRGMFOAWIA-SRCQZFHVSA-N 349.394 1.286 0 1 EDAF C/C=C(/C)C(=O)OCC1=CCN2CC[C@@H](OC(=O)/C=C(/C)CO)[C@@H]12 85924640 GAQBTEYEZLKELC-KPKMGULASA-N 335.400 1.361 0 1 EDAF CC1(C)[C@H]2CC[C@@]34OC(=O)[C@@](C)(CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@H]4O 238789027 IBFNGDCMVFFJMH-DCMZWLAYSA-N 338.444 1.627 0 1 EDAF O=C(NC[C@H]1OC[C@@H]2CCN(Cc3ccco3)C[C@H]12)c1ccnnc1 96064355 LQIBPFVUIVXEKD-BHYGNILZSA-N 342.399 1.337 0 1 EDAF O=C(c1cnccn1)N1CCN2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 299843794 YHWRFRZOVKPKFW-HOCLYGCPSA-N 342.374 1.593 0 1 EDAF COC(=O)C(=O)C[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442361 KIBVKCOSWOHXSY-XIKOKIGWSA-N 332.352 1.970 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586887663 ITXOTIMYOKAPGD-JGVFFNPUSA-N 340.641 1.594 0 1 EDAF COC(=O)c1ccnc2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc12 587259998 LNQAWUBUQHPZNH-LBPRGKRZSA-N 339.355 1.086 0 1 EDAF CC(C)(C)[C@]1(C[C@H](N)C(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898952 NFLISWODMCUUCM-GDZNZVCISA-N 338.379 1.468 0 1 EDAF CO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]23O[C@@H](O)[C@H]([C@H]1O)[C@H]2CC3(C)C 169659545 PCHMZVVQOYLBCH-BZWZUIDSSA-N 340.416 1.394 0 1 EDAF C=C1C(=O)O[C@H]2CC(C=O)=C[C@H]3O[C@H]3C(COC(=O)C(C)C)=CC[C@H]12 254074713 DKEPXXSPYUPBQB-TWMKSMIVSA-N 346.379 1.896 0 1 EDAF C[C@@]1(C(=O)NC[C@H]2CCCO2)CCC(=O)N1CCc1ccccc1 427104 QITUISRABXQHML-APWZRJJASA-N 330.428 1.905 0 1 EDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NCC(C)(C)CO 771054 YXKYWPSYAIYPQD-SFHVURJKSA-N 334.416 1.961 0 1 EDAF Cc1ncc(CO)c2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc12 2955161 LPJDSTWTFZZNSQ-UHFFFAOYSA-N 349.339 1.961 0 3 EDAF aggregator CC1(C)N=C(N)N=C(N)N1c1cccc(I)c1 25968641 BBDVJFGPASAVDW-UHFFFAOYSA-N 343.172 1.477 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@](C)(O)CO)CO)C[C@@H](O)[C@]21C 2356539926 GIAJQQXGPSGSCL-QJPKVCCISA-N 336.472 1.884 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)CC(C)(C)C)[C@H]2O)cc1 2356657458 HCQPCNZZHRLRSU-RYRKJORJSA-N 334.460 1.765 0 1 EDAF CN(NS(=O)(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1 26262019 MTPSZUYSMZMOSN-UHFFFAOYSA-N 340.426 1.342 0 1 EDAF CSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1 39635986 CBSXKTFIGPNYND-UHFFFAOYSA-N 332.219 1.746 0 1 EDAF C[C@H]1CCCCN1C1CN(C(=O)c2sccc2S(N)(=O)=O)C1 71745995 QQEDTDCYCKVRBQ-JTQLQIEISA-N 343.474 1.094 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3C(=O)C2=O 15203749 BZCSJNXSCVEJAJ-BUXKBTBVSA-N 341.363 1.839 0 1 EDAF biogenic COC[C@H](N)C(=O)NCc1ccc(COc2cccc(F)c2)cc1 72116714 KCPTWSPWVYTICJ-KRWDZBQOSA-N 332.375 1.995 0 1 EDAF CCc1c(N)ncnc1N1CCN([C@H](CN)C2CCCCC2)CC1 219108456 XODZVALGKSETDI-MRXNPFEDSA-N 332.496 1.651 0 1 EDAF O=c1[nH]nc2cc(CN3CC[C@H](O)C3)c3ccc(-c4ccc[nH]4)cc3n12 84602832 JDQSIXSZQQKYOE-AWEZNQCLSA-N 349.394 1.738 0 1 EDAF Cc1cc(Br)cnc1CCCCNC1=NC(=O)CN1C 45168569 AHYODIOAWGEOML-UHFFFAOYSA-N 339.237 1.893 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCN(C)C)co1 82070831 MGNICGMGYADXOC-CYBMUJFWSA-N 345.399 1.873 0 1 EDAF CC[C@@H](Cc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 40863125 ADFWSULWFBYUNS-WNRNVDISSA-N 346.427 1.640 0 1 EDAF O=S1(=O)C[C@H](N2CCN(CC3CC3)CC2)CN1C1CCCCC1 95605205 DGWNPSBCVPQZGQ-QGZVFWFLSA-N 341.521 1.361 0 3 EDAF O=C(O)C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907731 VXRNUGHLEKMVAC-IRUJWGPZSA-N 344.314 1.470 0 1 EDAF N#CCNC(=O)[C@H](C[C@H]1CC[C@H](O)CC1)NC(=O)c1ccccc1 299883227 QYONJLGTBOFAMH-BPUTZDHNSA-N 329.400 1.366 0 1 EDAF CC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3nccs3)C[C@@H]21 299842287 FNGJWCFJCOSVHI-ZNMIVQPWSA-N 348.472 1.091 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccnc1 150338603 OWXFZDWSURDISF-OXHZDVMGSA-N 326.356 1.010 0 1 EDAF CN1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@]12C(=O)Nc1ccccc12 169671242 YAOMJZFSCVHCJE-OWZDWXTDSA-N 347.374 1.585 0 1 EDAF Cc1nc([C@H]2CCOC2)c2c(N3CCc4nn(C)cc4C3)ncnn12 169711730 IMVHNIZATAEPNF-LBPRGKRZSA-N 339.403 1.233 0 1 EDAF C[C@@H]1CCC(O)=C2C(=O)O[C@]34C=C[C@]5(C1=O)[C@@H](O)[C@@](C)(O[C@]253)[C@H](C)C4 2356334838 ODODGFQLHOGQIL-BQIDJEEESA-N 346.379 1.578 0 1 EDAF CO[C@@H]1C[C@@H]2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4 2356482598 OLKFANWXSFZICZ-SSFHUKSJSA-N 331.368 1.777 0 1 EDAF C[C@@]1(COC(=O)c2cc(Br)c[nH]2)C[C@@H](C(=O)O)N=CN1 14586821 GIJXHAABQHRBTG-CABZTGNLSA-N 344.165 1.168 0 1 EDAF biogenic N=C(N)NCC[C@@H]1OC(=O)c2oc3ccnc4ccc(O)c(c21)c43 15122233 YTJQNXMCZWEMBC-JTQLQIEISA-N 326.312 1.771 0 1 EDAF biogenic Cc1cc(=O)oc2c3c(ccc12)OC[C@](CO)(CN1CCCC1)C3=O 49033345 CORVLFNLKHBNBQ-LJQANCHMSA-N 343.379 1.751 0 1 EDAF O=C(NCCc1ccccc1)c1nc(-c2cnccn2)nc(O)c1O 84707749 WGUURWQTMYDQSH-UHFFFAOYSA-N 337.339 1.317 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCc2ccccc2C1 195328181 NLXQHXJNOOXSLI-DTDBQYNISA-N 336.391 1.378 0 1 EDAF COCCCNc1nc(N2CCN(c3ccccn3)CC2)ncc1C 82203327 PMHZILRLFOZCFW-UHFFFAOYSA-N 342.447 1.955 0 1 EDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(C)=O)C[C@H]4[C@@H](C2)N(C)CC[C@]314 253883834 PKXVKKIOGVQWKJ-NTLNUMAZSA-N 341.407 1.748 0 1 EDAF CN=c1ccc(CNc2nccc(=Nc3cc(C4CC4)[nH]n3)[nH]2)c[nH]1 473172495 XCEVZNDXUCATCI-UHFFFAOYSA-N 336.403 1.713 0 1 EDAF COc1ccc(-c2cn(C)nn2)cc1S(=O)(=O)NC1CCCC1 473115849 USUMVYHGNRJEKI-UHFFFAOYSA-N 336.417 1.712 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](O)C3CCOCC3)[nH]c12 586916412 MBJHTRZLFILNLA-AWEZNQCLSA-N 339.417 1.273 0 1 EDAF CC[C@]1([C@@H](N=O)C(=O)OC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963506917 GGXNSYBRRMDOQW-RBOXIYTFSA-N 336.344 1.213 0 1 EDAF CCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCCCC3)c2n1 114101496 BMFALWWMQXNHKG-UHFFFAOYSA-N 348.451 1.757 0 1 EDAF COC(=O)CCCOc1ccc2nc3c(cc2c1)n(C)c(=O)n3C 13725565 FLGWVWFWLUEOAA-UHFFFAOYSA-N 329.356 1.757 0 1 EDAF Nc1ncnn2c(-c3ccncc3)cc(C(=O)NC3CCOCC3)c12 169704043 PRPDTJCUQLMLCF-UHFFFAOYSA-N 338.371 1.282 0 1 EDAF O=C1C2=N[C@@H]3C[C@@]45C[C@@H]([C@H](O)C=C4S3)[N+]3=C(c4c(c[nH]c41)CC3)[C@H]25 169723197 BTVQWNTYNLEIKA-MCZAKCTOSA-O 338.412 1.120 0 1 EDAF COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1O 157965762 NKPORGOKKIBGPG-LSDHHAIUSA-N 334.280 1.195 0 1 EDAF COc1cccc(CO)c1-c1nc(=N)[nH]c(=NCc2ccccc2)[nH]1 1857573359 FIIADZVSKAGWRT-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF Cc1cc2cc(CP(=O)(O)O)c(C[C@@H](N)C(=O)O)nc2cc1C 1542745 QBJXICJQDYUSFC-GFCCVEGCSA-N 338.300 1.484 0 1 EDAF CCNC(=N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1 3812367 IKCFMJQBMRIICB-CYBMUJFWSA-N 346.387 1.095 0 1 EDAF Cn1cc(CN[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)c2ccccc21 2356287624 MVWSVZGMVQFQNG-IJXRJRJASA-N 337.423 1.941 0 1 EDAF OC1(c2ccccc2F)C[C@@H]2CC[C@@H](C1)N2CCN1CCOCC1 100487698 GNWGWWHOAXEVLW-HOTGVXAUSA-N 334.435 1.972 0 1 EDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 26821317 WEJKSRIKPYGXOW-UHFFFAOYSA-N 332.335 1.086 0 1 EDAF CCOC(=O)/C(O)=C1\C(=O)N(C)C(=O)[C@H]1c1ccc(OC)c(OC)c1 102978222 UKOFLSJBIDKEGM-FWJVZWRSSA-N 349.339 1.161 0 1 EDAF Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] 102021992 YOKLSMHMQMRFBS-UHFFFAOYSA-N 341.342 1.527 0 1 EDAF CNC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(Cl)cc1)CC2 102200573 NTBWBFYXGMCVQE-UHFFFAOYSA-N 333.775 1.863 0 1 EDAF O=C(Nc1ccccc1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1 61897810 PMDQANLKXXETDO-GARJFASQSA-N 336.373 1.365 0 3 EDAF NC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccc4[nH]ncc4c3)on2)C1 63540000 NYZBKPORWJDPBX-LLVKDONJSA-N 339.355 1.555 0 1 EDAF O[C@@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@H](O)CC[C@H]2O 2356420958 SRIQWHSUZMCUCB-IFDPXEGKSA-N 340.375 1.986 0 1 EDAF O=C(C[C@]12CC[C@H](O)[C@]1(Cl)COC2=O)c1cc(O)ccc1O 2356728734 TXJDUJRYAVNVFX-AEGPPILISA-N 326.732 1.346 0 1 EDAF CC(C)N[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356730711 CSXSHLHIKWUKRQ-FJIDUMEYSA-N 342.443 1.437 0 1 EDAF CC=C1CN2CC[C@@]34C(=C(C(=O)OC)[C@H]1[C@@H](O)[C@@H]23)Nc1ccccc14 2356738708 UBTOWVZIZOJGLD-JYJIFUJCSA-N 338.407 1.802 0 1 EDAF CNC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)OC)c1 7096840 YYKUSGQISGTARE-UHFFFAOYSA-N 342.351 1.850 0 1 EDAF biogenic N[C@@H](CSCc1ccccc1I)C(=O)O 98209020 XHWAHEVCRYZSBB-VIFPVBQESA-N 337.182 1.936 0 1 EDAF in-vitro CC(C)NC(=O)N(C)C[C@@H]1Oc2c(N)cccc2C(=O)N(C)C[C@H]1C 95661629 IRFWBWRNMONSKV-DOMZBBRYSA-N 348.447 1.788 0 1 EDAF N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]21 25223827 LLFCOUBUNFFWJV-NOOOWODRSA-N 332.278 1.747 0 1 EDAF biogenic C[C@H](CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C)C1CC1 618014714 FMYJXTNKLQIXHE-ALYFQZSWSA-N 330.432 1.357 0 1 EDAF CN1CC(=O)[C@]2(C=C1CN)CC(=O)c1ccc3c(c1O2)CCCC3 587516227 ASPMQGZCUWUALF-IBGZPJMESA-N 326.396 1.627 0 1 EDAF Nc1nc(O)c2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2n1 587081605 RILNHDFPWOKBIV-UHFFFAOYSA-N 332.751 1.895 0 1 EDAF O=N[C@@H](C(=O)Nc1ccccc1)c1ccc2c(O)nc(O)nc2n1 587553980 IILCBNXLPKBPTO-LLVKDONJSA-N 325.284 1.882 0 1 EDAF COC(=O)[C@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2C1=O 957868985 HSQYZTJHYUYSAN-AWEZNQCLSA-N 332.337 1.071 0 1 EDAF CN[C@H]1CCN(c2ncnc3c2cnn3CCN2CCCCC2)C1 208744272 NNUAZXFKWVVVLZ-AWEZNQCLSA-N 329.452 1.110 0 1 EDAF CN=c1nc(O)c2c(-c3ccc4oc(=N)[nH]c4c3)nn(C(C)C)c2[nH]1 1857556669 BSEBEVLEWXFPEJ-UHFFFAOYSA-N 339.359 1.797 0 1 EDAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)nc1 101463988 QTTTUOZWNNVDOU-LHHJGKSTSA-N 337.360 1.764 0 1 EDAF CCCNC(=O)c1nnc2c(-c3ncccn3)c(F)ccc2c1N 66252461 OKKCDBHXMZEFNG-UHFFFAOYSA-N 326.335 1.948 0 1 EDAF O=c1n([C@H]2CO[C@@H](CO)O2)ccc2nc(-c3ccc(F)cc3)cn12 26825610 FDTHTNOYKAFMTF-HUUCEWRRSA-N 331.303 1.166 0 1 EDAF CC(=O)[C@@]12C(=O)N[C@@H](C1=O)C1=CNc3cccc4c3[C@H]1[C@H](C4)C2(C)C 2356634907 NXZRXKFLZZAYRA-WJBZZZKMSA-N 336.391 1.935 0 1 EDAF Cc1ccccc1CNC(=O)c1cncc(N2CC[C@@H]3CNC[C@@H]32)n1 73223891 SGYOJPAGCZPMDP-WBVHZDCISA-N 337.427 1.513 0 1 EDAF COCc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1 36377722 MNNAJXPKIBKJNB-UHFFFAOYSA-N 339.355 1.790 0 1 EDAF CC(/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)C2=CO1)=C\[C@H](C)CCO 36374710 AROQRNPRGIWLRE-LFAXYACPSA-N 332.396 1.926 0 1 EDAF CC(C)CN1CCn2nc(CNc3ncnc4[nH]cnc34)cc2C1 82098908 KZUJDYUQKZEQTC-UHFFFAOYSA-N 326.408 1.633 0 1 EDAF CC[C@@H]1Cn2c(c(NCc3ccoc3)c(=O)n(CCOC)c2=O)N1 82207360 WGWYQDDOAHYTRW-GFCCVEGCSA-N 334.376 1.066 0 1 EDAF COCCNC(=O)c1cnc(NCCOC)nc1-c1cccc(C)c1 82147543 CHXVTYFXEDQATK-UHFFFAOYSA-N 344.415 1.887 0 1 EDAF CN1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2F)N(C)C1=O 95565087 IDFUDGJRKGZTRG-JTQLQIEISA-N 333.285 1.827 0 1 EDAF NS(=O)(=O)c1ccccc1-n1ncc2ccc(Cl)cc2c1=O 587653577 BQVUOJZZVSVYFK-UHFFFAOYSA-N 335.772 1.687 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3cccc(C(=O)O)c3[nH]2)cc1 586930841 ZOJJMVOKHZXRCV-UHFFFAOYSA-N 345.380 1.694 0 1 EDAF Cc1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1CCS2(=O)=O 587562445 ARPIOBRGMPJNTD-UHFFFAOYSA-N 343.364 1.741 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(F)cc(Br)c2[nH]1 586943248 XDPTUHJKQVPIJT-UHFFFAOYSA-N 337.174 1.018 0 1 EDAF COCCCNC(=O)c1cc([C@@]2(C)NCCc3ccc(O)cc32)c[nH]1 963329721 RRDMKKIRDOTYHU-LJQANCHMSA-N 343.427 1.896 0 1 EDAF COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC 13741665 KYOXMULHHYZUAQ-UHFFFAOYSA-N 344.375 1.760 0 1 EDAF O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2cccnc2)=NO1 1857558105 HQCYTPAXSFPNTP-GFCCVEGCSA-N 343.364 1.419 0 1 EDAF C[C@@H]1O[C@@]2(CC[C@H]3CN4[C@H]([C@H]5C[C@@H](C)C(=O)O5)CC[C@]42O3)CC1=O 2356424565 VYNRXBSYVPBXMO-NFCCOJKLSA-N 335.400 1.408 0 1 EDAF C[C@@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@H]2C[C@@H]32)C1=O 3915734 YXFMASNVZMRTIE-JBRZAHBJSA-N 327.340 1.168 0 1 EDAF CCOC(=O)CN1C(=O)c2[nH]cc3nc4ccccc4c-3c2[C@H]1O 100728976 BIFJOAVSJQZWPH-MRXNPFEDSA-N 325.324 1.678 0 1 EDAF O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccc(F)cc1 103199509 YMRLRCRBFPKZID-CQSZACIVSA-N 344.367 1.960 0 1 EDAF COC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1 103230830 CHHUXYZNFXZAOQ-UHFFFAOYSA-N 333.388 1.047 0 1 EDAF C[C@@H]1C[C@H]2CC(NC(=O)C(=O)O)=C3CCCN4CCC[C@]2(O)[C@@]34C1 2356393415 JTJYZGTVZHYAHW-FVEFGIFQSA-N 334.416 1.251 0 1 EDAF O[C@H]1CN(Cc2ccc3cccc(F)c3n2)C[C@@H]1N1CCOCC1 22913566 VZTBCCRYZMZMML-IRXDYDNUSA-N 331.391 1.251 0 1 EDAF COc1ccc(-c2cc(OC)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29319683 ZNSGBYREYHJMEP-UHFFFAOYSA-N 326.316 1.531 0 1 EDAF C[C@H]1C/C=C/C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O[C@H](C)CC(=O)O1 34533420 QTVMZKJQTJNPJL-VCPJVSAUSA-N 326.345 1.049 0 1 EDAF COc1cc(O)c2c(c1)O[C@H](c1cccc(O)c1OC)[C@@H](O)C2=O 14643250 VSQOAFBYLZTIIC-DOTOQJQBSA-N 332.308 1.792 0 1 EDAF biogenic COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)cc3)c(N)n2)cc1 45358266 ZEDCEJVRUQKGLP-UHFFFAOYSA-N 344.396 1.778 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccsc3-c3nn[nH]n3)CC[C@H]2CN1 40466888 NCHVJXYFGGZFBV-GUDRVLHUSA-N 333.417 1.875 0 1 EDAF Cc1ccc(C(=O)OCc2cn(Cc3cnc(C)nc3N)nn2)cc1 143697549 QAINDGZLJUMQKY-UHFFFAOYSA-N 338.371 1.672 0 1 EDAF CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O 1772590930 YLJNGHKLWZPDSX-GFCCVEGCSA-N 343.383 1.778 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@H](N)C3)cc21 13649739 CMRZMWJDSXREEZ-JTQLQIEISA-N 333.363 1.705 0 1 EDAF CC(=O)SC[C@@H](C)C(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O 169351352 VXPYIJDSVVMEDA-SASUGWTJSA-N 327.402 1.531 0 1 EDAF CC(=O)c1ccc(NC(=O)Cn2[nH]c(C(F)(F)F)nc2=N)cc1 1857773373 FUPZOJKNGRQDEG-UHFFFAOYSA-N 327.266 1.551 0 1 EDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCC(=O)N1C1CCCC1 219681 LTAWIGGFBJHMMA-CQSZACIVSA-N 330.384 1.965 0 3 EDAF CCC1=NC(=N)N=C(N)C1=c1ccc2c(c1)N(O)N(c1ccccc1)N=2 6891197 VSAPQNJYMPBEKN-UHFFFAOYSA-N 347.382 1.159 0 1 EDAF C[C@@H]1CCCN(CCCNC(=O)c2nc(-c3cccnc3)no2)C1 9405778 FFRWSWVCECRDKM-CYBMUJFWSA-N 329.404 1.983 0 1 EDAF N[C@H]1CN(C(=O)c2ccc3ccccc3c2)C[C@H]1C(=O)N1CCCC1 28954940 VTADTKXFQBWRPB-MSOLQXFVSA-N 337.423 1.862 0 1 EDAF Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)oc3c2)n1 71295545 GTXVJHIQOSTBTI-UHFFFAOYSA-N 330.373 1.288 0 1 EDAF O=C([C@H]1C[C@H](Oc2ccccn2)CN1)N1CCCN(C2CCC2)CC1 49124654 VRAOXZPLTPCXAU-DLBZAZTESA-N 344.459 1.278 0 1 EDAF COc1ccc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)cc1OC 254132332 MGYAQEPRQTVZOM-IYEKWUDSSA-N 325.408 1.964 0 1 EDAF CCN(CC)C(=O)[C@@H]1S[C@@H]2N[C@H](c3ccccn3)NC(=O)[C@@H]2[C@H]1C 618013138 BSEMDIDYLHSGMG-KFLCQZFPSA-N 348.472 1.362 0 1 EDAF O=C(c1ccsc1)N1C[C@H]2C(=O)N(Cc3cccnc3)C[C@@H]2C1 299843661 WARPMPOGSSSOHH-HUUCEWRRSA-N 327.409 1.874 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cc(C)cnc3[nH]2)cc1 586946783 PNUQXBDRIXZUII-UHFFFAOYSA-N 330.413 1.960 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CN(C)N[C@@H]1C(F)(F)F)O2 587383844 WRXGKNMZBJWLON-BHYNMZESSA-N 329.322 1.908 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(F)c(F)c(F)c2[nH]1 586922706 YSQXVPSOYKOLHN-UHFFFAOYSA-N 344.318 1.829 0 1 EDAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587430719 GHTCRBJTSUMMNW-KPZWWZAWSA-N 342.351 1.773 0 1 EDAF COc1ccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(Cl)n1 587083751 JMBNELAWEGNCEU-UHFFFAOYSA-N 338.776 1.934 0 1 EDAF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1[nH]c(C)nc1C(N)=O 963269651 LJTNFZUCGUQCBM-MRXNPFEDSA-N 334.807 1.888 0 1 EDAF COc1cccc(C[C@@]2(CO)CCCN(S(=O)(=O)N(C)C)C2)c1 13545279 JKUPUZOLBKJLAZ-INIZCTEOSA-N 342.461 1.119 0 3 EDAF CCOC(=O)CCCn1c(N)nc2cc(OC)c(OC)cc2c1=O 13800993 ROMSRHWEYMHYDN-UHFFFAOYSA-N 335.360 1.339 0 1 EDAF N[C@H](CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1 14949361 ALYDHKYIEHDFLS-LJQANCHMSA-N 349.434 1.831 0 1 EDAF CN(C)C(=O)CSc1nnc([C@H](N)Cc2c[nH]c3ccccc23)o1 16039281 HDYVTXBAKIYPOD-GFCCVEGCSA-N 345.428 1.974 0 1 EDAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)[C@@H]1CCN1 168562277 UVUKTIGEZULZMN-INIZCTEOSA-N 338.411 1.540 0 1 EDAF O=C(O)CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 1618924 UXMZJCAIRTXPEW-UHFFFAOYSA-N 348.380 1.692 0 1 EDAF C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@H](OC1=O)[C@@H]23 101197621 BTHCJHQOYFUIMG-KIXWNRHZSA-N 337.416 1.273 0 1 EDAF COc1ccc(C2=NN3C(c4snnc4C)=NN[C@H]3S2)cc1 103206399 MKSBRJSDGYYMTC-CYBMUJFWSA-N 332.414 1.814 0 1 EDAF COc1ccc([C@H](CN)Nc2ncnc3c(C(N)=O)cccc23)cc1 114345574 PRHCRPUDJXUXCO-HNNXBMFYSA-N 337.383 1.849 0 1 EDAF CCOP(=O)(C[C@H]1C[C@H](n2ccc(N)nc2=O)ON1C)OCC 28476493 YTAFTKJHPRMYBB-ZYHUDNBSSA-N 346.324 1.226 0 1 EDAF CSCC[C@@H]1NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O 29413502 MREGEILGJFCIEW-KBPBESRZSA-N 331.441 1.457 0 1 EDAF Cc1ccc(S(=O)(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 28762415 BAABDBLXUOFPRL-UHFFFAOYSA-N 343.364 1.062 0 1 EDAF COC1=C[C@]23CCC(=O)N2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 13385020 WLFMEQAKLOQAMK-KURKYZTESA-N 329.352 1.321 0 1 EDAF biogenic CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(O)cc2)(SC)C(=O)N1C 14443957 BBABCVLEKGIJIE-UKRRQHHQSA-N 340.470 1.614 0 1 EDAF biogenic N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)O)Cc1cc(F)c(F)cc1F 40836262 PXBZRHMVFSZVSS-PRHODGIISA-N 329.278 1.035 0 1 EDAF CN1CC(C(=O)NCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O 223857872 AKLBKRPLDRDFTI-UHFFFAOYSA-N 329.183 1.936 0 1 EDAF O=Cc1ccn(-c2cc3c(=O)n(O)c(O)nc3cc2C(F)(F)F)c1 84759466 KKQGHPQTBLEIJG-UHFFFAOYSA-N 339.229 1.961 0 1 EDAF CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@@H](C)NC(=O)C[C@H](N)C(C)C 95635564 IUVBKBWWRUPUTB-RDBSUJKOSA-N 343.468 1.260 0 1 EDAF in-vitro COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](N)[C@H](CO)O3)nn2)cc1 95676040 QGKSTFQSSSITBY-UXLLHSPISA-N 332.404 1.211 0 1 EDAF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1NCC[C@H]1c1ccccc1 96272471 SHBYTXUAOAQZPN-BZSNNMDCSA-N 337.423 1.345 0 1 EDAF COC(=O)c1cc2[nH]c(C3=C(N)C(C)(C)OC3=O)nc2cc1OC 587255175 GZAJHAWNMFIFPE-UHFFFAOYSA-N 331.328 1.363 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3c(Cl)ncnc3[nH]2)cc1 586929135 BPGHWRSECVAQNP-UHFFFAOYSA-N 337.792 1.439 0 1 EDAF COC(=O)c1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587142273 QTZKDORIQSTNFS-UHFFFAOYSA-N 349.343 1.803 0 1 EDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CS(=O)(=O)C2 587613666 OYXQTKAACWSMCM-CYBMUJFWSA-N 332.333 1.521 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)[C@@H](C)F)[nH]c2c1 587122885 HAZZDRIOFUNDOY-NOZJJQNGSA-N 328.413 1.999 0 1 EDAF COc1cccc(OC)c1C(=O)NC(=O)N[C@H]1CN2CCC1CC2 13454187 SOULIHKFBKAXIH-LBPRGKRZSA-N 333.388 1.237 0 1 EDAF C[C@@H]1OC[C@@H]2[C@@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H]4C[C@H]2[C@H]1[C@@H](O)N34 2356378443 KMTRWCJWJKYMFP-AFGVEKAHSA-N 340.423 1.347 0 1 EDAF O=C(NCc1ccc(F)cc1F)c1c(O)c2cccnc2n(O)c1=O 103253103 OJGJNBQMUGMKTG-UHFFFAOYSA-N 347.277 1.548 0 1 EDAF O=C(NC[C@@]12CCC[C@@H]1CNC2)C(=O)Nc1ccc(Cl)c(F)c1 52913662 BZIHKIJDFGVAIC-HWPZZCPQSA-N 339.798 1.924 0 1 EDAF in-vitro CN1C(=O)[C@@H]2[C@@H](ON(C)[C@H]2c2ccc(Br)cc2)C1=O 28647572 IQUXSVLWMNXQON-GARJFASQSA-N 325.162 1.351 0 1 EDAF Clc1ccc2nc(NCCN3CCOCC3)c3nncn3c2c1 20414608 PPHUYSHVDUUDBC-UHFFFAOYSA-N 332.795 1.675 0 1 EDAF COc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)ccc1N 29124527 YIEUEASPZKQJMD-UHFFFAOYSA-N 325.324 1.431 0 1 EDAF O=C(O)CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 26568616 LUNCTSDANKHFSS-UHFFFAOYSA-N 345.174 1.297 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)O 27760714 WMWDONRXDDEMCZ-LSDHHAIUSA-N 348.399 1.584 0 1 EDAF c1ccc(CN2CCN(c3nn4nnnc4c4ccccc34)CC2)cc1 20579921 WSZKVNNMWWSIRF-UHFFFAOYSA-N 345.410 1.995 0 1 EDAF COc1c(C)c2c(c(O)c1CC[C@]1(C)OC(=O)C[C@H]1O)C(=O)OC2 2356563184 SAKXWRKPIOPQKA-DIFFPNOSSA-N 336.340 1.379 0 1 EDAF CC(C)C[C@H](C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C 2356617208 UKOYQMONAWKXIF-RDBSUJKOSA-N 344.452 1.102 0 1 EDAF CC(=O)OC[C@]1(C)[C@H](C)OC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]13O 2356682107 NGWVVHGYVMUDDC-FGYQRGMUSA-N 340.372 1.108 0 1 EDAF CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1 72112297 VLEQHZKBZRDDGS-UHFFFAOYSA-N 338.415 1.263 0 1 EDAF COc1cc2c(cc1O)[C@]13C[C@@H](OC)[C@H](O)C=C1CCN3CCC2 85869952 GBVAKOZJEIKWIX-LZQZEXGQSA-N 331.412 1.954 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2CCO 195267472 ZRAGLNJSRSYZFF-CAOSSQGBSA-N 333.384 1.230 0 1 EDAF CC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C 238743922 UKOYQMONAWKXIF-IHRRRGAJSA-N 344.452 1.102 0 1 EDAF CN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21 96185254 JPWVMETWNITRAL-BHYGNILZSA-N 335.423 1.934 0 1 EDAF CCC[C@H](NCC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)C(=O)O 96902920 JTWNCDACYCOZMD-VOAKCMCISA-N 326.393 1.074 0 1 EDAF CN(C)C(=O)CO[C@H]1CN(Cc2cccc(F)c2)[C@H]2CCCO[C@@H]12 299841881 ATPODVPCWHYNND-XYJFISCASA-N 336.407 1.662 0 1 EDAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2nc(N)ncc2[nH]1 587039619 TYYTYAGJYVHTBM-UHFFFAOYSA-N 334.365 1.801 0 1 EDAF COc1cc2c3c(c1)O[C@@](C(=O)O)([C@H](C)/C=C/C(=O)O)[C@@H](C2)C3=O 587449391 JMFANLBSUNMWLN-HZVFMUHPSA-N 332.308 1.543 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(Br)nc2[nH]1 587970994 QENPMLUGAWQVQP-KVSKUHBBSA-N 326.106 1.219 0 1 EDAF COc1ccc(CO[P@](=O)(O)OP(=O)(O)O)c(OC)c1 1857547061 BVEKMISBBZEIKK-UHFFFAOYSA-N 328.150 1.430 0 1 EDAF CCCC(CCC)[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@@H]1NC(=N)N 13914436 VUROMZOEXLKRSQ-APIJFGDWSA-N 340.468 1.670 0 1 EDAF CN1C(=O)C2=C(N[C@@H](CC3CCCC3)N2)N2CC3(CCCC3)N=C12 100795203 PBUMHNKGQPUNMR-ZDUSSCGKSA-N 329.448 1.711 0 1 EDAF CS(=O)(=O)N(CC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1F 103513416 SDKZLFZGOXEFOX-YRGRVCCFSA-N 340.420 1.897 0 1 EDAF COC(=O)c1cccc(CN2C(=O)/C(=C\C(N)=O)c3ccccc32)c1 115123546 GNKNBXBGURAWRO-GDNBJRDFSA-N 336.347 1.889 0 1 EDAF CO[C@H]1C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=CC1=O 13358832 PPCPJTZWJZSEGN-JVPBZIDWSA-N 327.380 1.828 0 1 EDAF biogenic CC[C@@H]1Cn2c(c(NC(C)=O)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208406 NJIMDNYMQXTIEC-CYBMUJFWSA-N 346.362 1.360 0 1 EDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203690 WKCKNPLLHPZUCV-LBPRGKRZSA-N 349.435 1.240 0 1 EDAF CN1C=CN(CCCCCNS(=O)(=O)C(F)(F)F)/C1=C\N=O 148131522 TYVLBDJNOXVPMD-KTKRTIGZSA-N 342.343 1.880 0 1 EDAF C[C@]1(C(=O)NCc2ccccc2)CCC(=O)N1CCCn1ccnc1 95600007 FSIRYEATJKDGLL-LJQANCHMSA-N 340.427 1.971 0 3 EDAF O=C(N[C@@H](c1ccccn1)C1CC(O)C1)C1(Cn2cccn2)CC1 230561874 JCMZHFQZVTZSIB-ZBCRRDGASA-N 326.400 1.687 0 1 EDAF CNC[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@@H]1C 95662590 IMEZDPONTFBGMU-WFASDCNBSA-N 348.447 1.905 0 1 EDAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cnc(OC)nc1OC 253636744 PLOCUWJVDGTGAX-LADTVORHSA-N 345.399 1.533 0 1 EDAF Fc1cnc(N2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@H]32)nc1 299843310 QKRRTLIJINNXLJ-BZUAXINKSA-N 337.395 1.795 0 1 EDAF Cc1ccc(S(N)(=O)=O)cc1-c1ccc2c(O)nc(O)nc2n1 587562982 NXKUWFBVWWWJPF-UHFFFAOYSA-N 332.341 1.059 0 1 EDAF O=C(CN1[C@H]2CC[C@@H]1CC(NC(=O)C1CC1)C2)NCc1ccccc1 4908237 XJFUZVNFHWWKIL-AYHJJNSGSA-N 341.455 1.824 0 1 EDAF CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 105320077 CJDRUOGAGYHKKD-NIMVMMTISA-N 326.440 1.555 0 1 EDAF COC(=O)CNC(=O)c1c(NO)cc(-c2ccc(F)cc2)oc1=O 103238562 FQSJJXDJKNYTHV-UHFFFAOYSA-N 336.275 1.150 0 1 EDAF COc1cc(O)c2c(c1)OC[C@@](O)(Cc1ccc(O)c(OC)c1)C2=O 2356574213 QZSMRSFRLVJTLG-SFHVURJKSA-N 346.335 1.664 0 1 EDAF N[C@H](Cc1nc2cccc(Cl)c2cc1CP(=O)(O)O)C(=O)O 29391550 LXPFKCFEFXYGCA-SNVBAGLBSA-N 344.691 1.520 0 1 EDAF C/C(=C/S(C)(=O)=O)n1c(C(=O)c2ccc(Cl)cc2)noc1=O 40423310 NQRWSLKZMSIQJW-FPLPWBNLSA-N 342.760 1.584 0 1 EDAF CCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95676528 ZOKIFIDHVZYURK-HRCADAONSA-N 338.448 1.284 0 1 EDAF Nc1nc(N)c2c(OCc3ccccc3S(=O)(=O)O)cccc2n1 230470595 RZCCCBZCJSAGMZ-UHFFFAOYSA-N 346.368 1.620 0 1 EDAF in-vitro O=S1(=O)N=C(N[C@H](CCO)c2ccccc2)O[C@H]2CCCC[C@H]21 96273961 KMQNGCXVSPSZTP-QLFBSQMISA-N 338.429 1.727 0 1 EDAF O=C1N(Cc2ccccc2)c2ccc(F)cc2[C@]1(O)Cc1nn[nH]n1 653757038 BIARRDAQOPWCIB-QGZVFWFLSA-N 339.330 1.316 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891321 PXAJHAQVHSLHOC-RNFRBKRXSA-N 341.192 1.091 0 1 EDAF COc1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2n1 586948945 NNOGJPUOFJNLBX-UHFFFAOYSA-N 332.385 1.929 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058695 IEBXAVDHAMQDEP-CYBMUJFWSA-N 337.788 1.945 0 1 EDAF Fc1ccc2c(c1)-c1cc(n(C(=S)NCCN3CCOCC3)n1)O2 587876481 PHOXTJPOOPAVSS-UHFFFAOYSA-N 348.403 1.850 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)O)(C(=O)O)N1 587825414 DDJVCFGFASAXQO-CAAJLBCPSA-N 346.152 1.877 0 1 EDAF Cc1c(F)ccc2c1[C@@H]([C@H](O)[C@H]1OC(C)(C)O[C@H]1CO)NCC2 962150211 XVJPRQDWSIADNS-TUUVXOQKSA-N 325.380 1.194 0 1 EDAF CCOC(=O)[C@@H]1Oc2cccc(OC[C@H](O)CNC(C)C)c2[C@H]1C 1772601080 GWVSFUQNNCQLAC-PBFPGSCMSA-N 337.416 1.852 0 1 EDAF CN(c1nc2nonc2nc1NCc1ccccc1)[C@@H]1CCOC1 12439583 JAJUDNFZXISUMV-GFCCVEGCSA-N 326.360 1.850 0 1 EDAF C[C@@]1(c2cccc(NC(=O)c3cnc(O)cn3)c2)COCC(N)=N1 113660448 NEVZUGJJPYBOQE-INIZCTEOSA-N 327.344 1.037 0 1 EDAF O=c1c2ccccc2nc(-c2ccccc2)n1NCCN1CCNCC1 103175110 BRHJOZIKUAKRGR-UHFFFAOYSA-N 349.438 1.512 0 1 EDAF NN1C(=O)C(c2c[nH]c3ccccc23)=C(c2n[nH]c3ncccc23)C1=O 103233915 XFKMTNVYTJSUPW-UHFFFAOYSA-N 344.334 1.593 0 1 EDAF O=C(O)C1CCC(C/N=c2\c(O)c(O)\c2=N/C2CCCCC2)CC1 20760750 IRJPSWRWAXSQQY-SGAFJUGLSA-N 334.416 1.999 0 1 EDAF CN1C(C(=O)Nc2ccccn2)=C(O)c2ccc(F)cc2S1(=O)=O 28091399 OMIKOUVTIWWNQI-UHFFFAOYSA-N 349.343 1.720 0 1 EDAF O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1 28864028 MCBPNBNOZSJZLM-XUWVNRHRSA-N 346.383 1.340 0 1 EDAF CC(=O)[C@@H]1CC[C@@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@@]12O 2356782700 KBKAJILAHBUKOF-RWRYZHGASA-N 344.319 1.563 0 1 EDAF CC(=O)O[C@@H]1C=C[C@]23c4cc5c(cc4CO[C@H]2CN[C@@H]3C1)OCO5 2356871745 YKWUSKRMMAGNOF-GQAVTEOGSA-N 329.352 1.415 0 1 EDAF COc1cc2c(cc1O)C(=O)O[C@@H]1[C@H](OC)C=C3CCN(C)[C@@H]3[C@@H]21 14454826 YOFVRVTXKMQUBA-WCXIOVBPSA-N 331.368 1.683 0 1 EDAF biogenic NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(Cl)cc2)cc1 73311329 STTDSULBWXDCHO-UHFFFAOYSA-N 335.776 1.630 0 1 EDAF COCCNC(=O)[C@H]1C(=O)Nc2ccccc2C(=O)N1C1CCCC1 199248720 RHGBMKXEWUWXBV-HNNXBMFYSA-N 345.399 1.155 0 3 EDAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1C1CC1 199214724 UIFVSLNENCVVNZ-QGZVFWFLSA-N 341.371 1.434 0 3 EDAF CC(C)C[C@@H]1COc2cc(N3CC[C@H](O)C3)ccc2S(=O)(=O)N1 96020893 SUOWRRXGLLXDBZ-OCCSQVGLSA-N 340.445 1.343 0 3 EDAF O=C(CN1CCN(c2ccc(F)cn2)CC1)c1cnc2ccccn12 96258497 XFXMJZLHNHVOOL-UHFFFAOYSA-N 339.374 1.873 0 1 EDAF CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95872074 MCKMLPQFFKXHQY-ARFHVFGLSA-N 326.437 1.118 0 1 EDAF Cc1ccc(CN2CC[C@H]3O[C@@H](C(=O)N4CCN(C)CC4)C[C@@H]32)cc1 299843802 YLCHDZUADFEPCZ-IPMKNSEASA-N 343.471 1.501 0 1 EDAF CC[C@]1(C)CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 653739184 SUXZSZHWROFUJD-LJQANCHMSA-N 343.427 1.510 0 1 EDAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 586916865 PCWRQISVEOAQMO-QGHHPUGFSA-N 339.355 1.857 0 1 EDAF CC(C)(C)OC(=O)N1CC2(Cc3cc4c(O)nc(O)nc4nc3C2)C1 587556588 BMIZWKGKHXFLQS-UHFFFAOYSA-N 344.371 1.772 0 1 EDAF CN(C)/C=C/c1[nH]c(=O)ccc1-c1ccc2c(O)nc(O)nc2n1 587370835 YASANETUGJEHGS-BQYQJAHWSA-N 325.328 1.324 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CN(C)N[C@H]1C(F)(F)F)O2 587383846 WRXGKNMZBJWLON-GAJTVXKRSA-N 329.322 1.908 0 1 EDAF CO[C@@H]1C[C@H]([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)[C@@H](OC)O1 962927412 QYCMKMVXDOBBQI-HPFXQQBRSA-N 334.416 1.557 0 1 EDAF COc1ccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)nc1 1772639355 MDOJLXHRFIJLOH-UHFFFAOYSA-N 339.355 1.554 0 1 EDAF O=C(O)c1ccc(S(=O)(=O)NN/C=C2\C=Nc3ccccc32)cc1 16951444 MHBYSJNFJKTPDT-ZRDIBKRKSA-N 343.364 1.925 0 3 EDAF CC(=O)c1ccc(OC[C@H](O)Cn2cnc3c(N)ncnc32)cc1 169318238 BAAOIMSJQUBJBO-GFCCVEGCSA-N 327.344 1.051 0 1 EDAF O=C1[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 341386 YIVCKMNYJCEFHY-MCYUEQNJSA-N 340.162 1.799 0 1 EDAF COc1ccc(C2=NO[C@@H](C(=O)NCc3ccccn3)C2)cc1OC 4904627 ZPGMRZOGSPEUTJ-QGZVFWFLSA-N 341.367 1.908 0 3 EDAF COC(=O)CSCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26027627 XLLNBEIVAHTUJZ-CHPNCVJKSA-N 329.418 1.804 0 1 EDAF C[C@@H]1N(c2nc(-c3ccncc3F)cc(=O)n2C)CCOC1(C)C 114419250 AWAVDYSFJHYFSJ-NSHDSACASA-N 332.379 1.985 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@H]1O)C1CCCC1 2356593637 RMFBUBMUUWOYRL-SOUVJXGZSA-N 346.418 1.589 0 1 EDAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCC(C(N)=O)CC1 2356759913 JIQHVXCTNOHTPF-LLVKDONJSA-N 343.383 1.732 0 1 EDAF NS(=O)(=O)c1cccc(NSC(=S)N2CCOCC2)c1 34717894 BMDGTKSCGVJCHX-UHFFFAOYSA-N 333.460 1.011 0 1 EDAF COc1cc2c(cc1O)[C@]13C[C@@H](OC)[C@@H](O)C=C1CCN3CCC2 14440743 GBVAKOZJEIKWIX-IPELMVKDSA-N 331.412 1.954 0 1 EDAF biogenic Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3cc(F)c(F)cc32)n1 71329983 UYGNWAJINJYMSD-UHFFFAOYSA-N 343.301 1.846 0 1 EDAF CCOP(=O)(C[C@@H]1C[C@@H](N2C=C[C@H](N)NC2=O)ON1C)OCC 40602171 UJYXZZQTMDYNSM-TUAOUCFPSA-N 348.340 1.038 0 1 EDAF CC(C)N1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1 43204123 BNSBTAITEDOQSS-GOSISDBHSA-N 349.519 1.820 0 1 EDAF O=P(O)(O)C(Nc1ncccc1-c1ccccc1)P(=O)(O)O 84670235 ZMUFRVXOOHERKS-UHFFFAOYSA-N 344.200 1.800 0 1 EDAF CCc1nc(CN(C)[C@H]2CCN(Cc3nnc(C4CCC4)o3)C2)no1 95402333 SRKHAJKBXLGYJG-ZDUSSCGKSA-N 346.435 1.989 0 1 EDAF CCCCN(CC)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618014758 JAQIBBBILUZXPJ-KEYYUXOJSA-N 332.448 1.843 0 1 EDAF COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2C(=O)Cc1ccccc1 299841860 AMMOPNSAFUIUHG-KZNAEPCWSA-N 332.444 1.423 0 1 EDAF CO[C@H]1CCN(c2ncc(F)cn2)[C@H]2CN(Cc3ccco3)C[C@@H]12 299842343 MJFBJVBAFBKINA-PMPSAXMXSA-N 332.379 1.934 0 1 EDAF CC(=O)N1N=C(c2cccs2)O[C@H]1C(=O)NCc1ccc(C)o1 299851640 HRLZGEXJJZSVGQ-HNNXBMFYSA-N 333.369 1.832 0 1 EDAF O=C(c1ccc(F)cc1F)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 299850829 OVBQAOJWAGNEIO-HOTGVXAUSA-N 340.370 1.263 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Cl)ccnc2[nH]1 586939883 SVOWTKSFYVVURG-ZETCQYMHSA-N 340.796 1.384 0 1 EDAF O=C(O)[C@H]1C(c2nc3cccc(Br)c3[nH]2)[C@@H]1C(=O)O 587970336 FVEPCGZTONOPPO-YUMQZZPRSA-N 325.118 1.824 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3cc4c(O)nc(O)nc4nc3[C@H]2C1 587558718 SMSAPNIANNEQCR-ONGXEEELSA-N 344.371 1.943 0 1 EDAF O=C(O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)c2ncnn12 140529372 CIXBAFMBCRIXFP-UHFFFAOYSA-N 346.730 1.570 0 1 EDAF COc1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1OC 5894285 YPRGGGWMMLYZIQ-UHFFFAOYSA-N 341.371 1.948 0 1 EDAF COc1ccccc1-c1nc(N)[nH]c(=O)c1I 13907129 OTYQGLBBGSZIKY-UHFFFAOYSA-N 343.124 1.632 0 1 EDAF O[C@H]1[C@H](NCc2ccc(F)cc2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O 2356355644 HENBMCYLBONCNT-NZPGVSJUSA-N 346.406 1.195 0 1 EDAF CC[C@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n(CC)c1=O 2923208 TWKAKKQZRDKVSR-AWEZNQCLSA-N 343.427 1.974 0 1 EDAF CCCn1c(=O)c2nn([C@@H]3CCCC[C@@H]3O)nc2n(CCC)c1=O 26749376 OBZITOASJYYTLW-NEPJUHHUSA-N 335.408 1.051 0 1 EDAF COC(=O)c1cn(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1 115622853 DTSOOKNEGHYJMU-UHFFFAOYSA-N 342.359 1.121 0 1 EDAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356691938 BQBJPUJMIOEUKT-QXSJWSMHSA-N 337.416 1.581 0 1 EDAF COC(=O)[C@H](O)COc1ccc(C2=C(CC(C)C)C(=O)NC2=O)cc1 238785485 HXCVVFMNGAPNJL-CQSZACIVSA-N 347.367 1.055 0 1 EDAF O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@H]25)C/C3=C\CO 95884366 PNYOGGAOQVIZDM-CTPBHEHGSA-N 334.419 1.996 0 1 EDAF CC1(C)OC(N[C@@H](CCO)c2ccccc2)=NS(=O)(=O)C1(C)C 96273930 BCJIUMPEJOCZKA-ZDUSSCGKSA-N 340.445 1.973 0 1 EDAF NC1CCN(c2nc(N=c3cc(C4CC4)[nH][nH]3)c3occc3n2)CC1 473166168 DPFLIZFLRMGXAC-UHFFFAOYSA-N 339.403 1.916 0 1 EDAF CO[P@](=O)(O)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 299821980 CUBQSJANTCEOHH-DCAQKATOSA-N 336.350 1.113 0 1 EDAF CC(C)(SCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)O 586959973 UNMWVHAAHDSNPB-UHFFFAOYSA-N 330.387 1.906 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccc(Br)c(O)c2[nH]1 587260446 WQGFIOUKKWAOGO-ZETCQYMHSA-N 342.197 1.479 0 1 EDAF C[C@@H]1OC=C[C@@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)C1=O 962971034 SFWHVLUPVLKXRK-HHXSXCGZSA-N 343.713 1.914 0 1 EDAF CSCCNC(=O)C[C@H]1C(=O)NCCN1CC1CCCCC1 14969343 YBLDHOJOGGSINC-AWEZNQCLSA-N 327.494 1.236 0 1 EDAF CCOC(=O)[C@@]1(C(F)(F)F)N=C(CC)OC(N2CCOCC2)=N1 3103132 YBOXPQACOABEJC-GFCCVEGCSA-N 337.298 1.335 0 1 EDAF NC1CN(c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)C1 27898820 SMBVZDPSBZJOLR-UHFFFAOYSA-N 346.387 1.938 0 1 EDAF Cc1csc(NC(=O)[C@H]2CCC[C@@H](N(C)C)CN(C)C(=O)C2)n1 2356302388 UJQRZDQAIZMORD-QWHCGFSZSA-N 338.477 1.969 0 1 EDAF NC(=O)c1cccc([C@H]2C[C@H]2C(=O)N2CCN(C3CCC3)CC2)c1 113831695 FKFVDFPNTZKTDS-IAGOWNOFSA-N 327.428 1.586 0 1 EDAF N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccccc1F 26728050 DULPZMDKLICYRF-GJZGRUSLSA-N 332.331 1.343 0 1 EDAF CC(=O)O[C@@H]1C[C@H](C)[C@@H]2[C@H](O)OC(=O)[C@]3(C)CC(C)(C)[C@@H]1[C@]23O 15153518 JKAYIDYCQPINOJ-OGBFVYCISA-N 326.389 1.233 0 1 EDAF biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@@]3(C3OCCO3)O2)cc1 227191299 OZQGQHHXGDWLDC-WTVLQJKYSA-N 341.363 1.571 0 1 EDAF CN1CCN(C[C@H](O)CNC(=O)Nc2ccc(Cl)cc2)CC1 45168133 YSEJMHONUKDUNQ-CQSZACIVSA-N 326.828 1.070 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2NC(C)=O 195297840 ZNYKVSKTBZNVOA-JONQDZQNSA-N 346.383 1.289 0 1 EDAF COc1cc(/C=C2\C(=O)NC(=O)[C@]2(O)c2ccc(O)cc2)ccc1O 238769839 KPLZJBWJPPXAJX-RORWEDLISA-N 341.319 1.034 0 1 EDAF C[C@@H](O)[C@H]1C(=O)N[C@@H]1N(OCc1ccccc1)C(=O)c1ccccc1 653746555 AFNXMYRAFFONQD-KBRIMQKVSA-N 340.379 1.714 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2c(Br)cnc(Cl)c2[nH]1 586886787 CDBWJJVSRXDGKO-SCSAIBSYSA-N 334.557 1.752 0 1 EDAF CCNC(=S)Nc1cc(-n2cnc(CN3CCCC3)c2)ncn1 1772605143 JRXSQBSSCZWZLM-UHFFFAOYSA-N 331.449 1.564 0 1 EDAF CC(=O)NC[C@@H]1CN(c2ccc(C(C)=O)c([S@](C)=O)c2)C(=O)O1 11524866 YAVVBRBWPASQTE-SFDCACGMSA-N 338.385 1.088 0 1 EDAF CSCCNCc1c(C(=O)N2CCOCC2)nc2c(C)cccn12 12433916 SWYVCMZZBFHGTH-UHFFFAOYSA-N 348.472 1.568 0 3 EDAF O=C1c2c(O)cccc2C(SC[C@@H](O)CO)c2cccc(O)c21 13757257 OSPVGSCAHAGHKQ-VIFPVBQESA-N 332.377 1.818 0 1 EDAF CCOc1ccc(-c2nnn(CC(=O)N3CCC[C@@H](C)C3)n2)cc1 418524 RCLILEHQDZYASG-CYBMUJFWSA-N 329.404 1.997 0 3 EDAF N[C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2F)C1 3637736 HKOGEICSVKWRJI-VIFPVBQESA-N 349.337 1.691 0 1 EDAF COCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1cccnc1 103253026 YNJGXQUCPIAZIC-HNNXBMFYSA-N 342.351 1.671 0 1 EDAF O=c1nc(N2CCOCC2)oc2cc(OCc3cccnc3)ccc12 64393117 KUNPNPUUTYJWFM-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF COc1cc(=O)oc(C)c1C(=O)C[C@@H](C)n1cnc2c(N)ncnc21 2356852246 QOMKTVZWKWETOX-MRVPVSSYSA-N 343.343 1.513 0 1 EDAF O=C1c2[nH]cc3c2C2=C4[C@H]1N[C@H]1C[C@@]45C[C@@H]([C@H](O)C=C5S1)N2CC3 2356855876 RUEIQJKUVVRMSZ-QVVRWGGISA-N 339.420 1.232 0 1 EDAF NC(N)c1ccc(NCCOCCNc2ccc(C(N)N)cc2)cc1 222339552 HGTPYTCVFCQWHN-UHFFFAOYSA-N 344.463 1.059 0 1 EDAF Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1 84704958 ZLNAXZLCWQJPEZ-UHFFFAOYSA-N 348.414 1.669 0 1 EDAF Cc1c(CNC(=O)[C@@H]2CN(C)C(=O)N2C)cccc1C(F)(F)F 95565181 OUPCILXHXIGWSG-LBPRGKRZSA-N 329.322 1.996 0 1 EDAF Nc1nccnc1C(=O)NN1C(=O)CS[C@@H]1c1ccc(F)cc1 653918464 ONVFJXZWEIITET-CQSZACIVSA-N 333.348 1.117 0 1 EDAF COc1cc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2cn1 586951659 TXNTVTCHLDLSNP-UHFFFAOYSA-N 339.402 1.770 0 1 EDAF C[C@]1([C@@H](N)NO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337528 PSTQCIKQTKKUFN-XIRDDKMYSA-N 332.331 1.913 0 1 EDAF COC(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2n1 587127963 DYUOBKREUFCWSV-UHFFFAOYSA-N 345.269 1.787 0 1 EDAF CCOC(=O)[C@@H](NC(C)=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428859 LUGNLFUOSOGQTD-XHBKTUGNSA-N 347.367 1.269 0 1 EDAF Nc1ncnc2[nH]c(-c3cnn4cc(Br)cnc34)nc12 587008110 HKHXNGFOTMAUDA-UHFFFAOYSA-N 331.137 1.407 0 1 EDAF O=C(O)Cc1cc(O)n(-c2nc(N3CCCCC3)ncc2F)c1O 587946613 WXORZPYOONDFPZ-UHFFFAOYSA-N 336.323 1.435 0 1 EDAF COc1cccc2c1NC(=O)[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962911105 YJOCOTZHPICVOR-UGSOOPFHSA-N 342.326 1.629 0 1 EDAF C[C@]1([C@H]2CCCS2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215499 ATUSCQBHLBMAEW-JRATXPSKSA-N 346.456 1.278 0 1 EDAF CC(C)CN1CCNC(=O)[C@@H]1CC(=O)NCc1cccc(Cl)c1 11701475 MBSPZNOOKSMBID-HNNXBMFYSA-N 337.851 1.803 0 1 EDAF CN(CCc1ccccc1)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 169294439 CUIUPTOQFMZUKU-UHFFFAOYSA-N 336.395 1.669 0 1 EDAF CCN(CC)CCCNc1c(NCCCN(CC)CC)c(=O)c1=O 169320859 YOVHACHRLUNABZ-UHFFFAOYSA-N 338.496 1.570 0 1 EDAF CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)s1 169688006 KFZJQFDEIOYMBO-VFWMFTPISA-N 346.412 1.235 0 1 EDAF CC[C@H](O)CC[C@H](C1=C(O)[C@@H](C)OC1=O)C1=C(O)[C@@H](C)O[C@@H]1O 1857563171 RDLFKHSAGGGPCI-CUCQAYTQSA-N 328.361 1.460 0 1 EDAF COc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1 38589393 ARQDTTRYUMUINH-UHFFFAOYSA-N 340.427 1.642 0 1 EDAF COc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1 200627 PNVLNHYGESZHOT-UHFFFAOYSA-N 345.380 1.789 0 1 EDAF Cc1ccc2nc(CO[C@@H]3CN(C(=O)CCC(=O)O)C[C@H]3F)[nH]c2c1 2356345168 KUYUXOANXRDTSK-BXUZGUMPSA-N 349.362 1.802 0 1 EDAF Cn1c(N2CCN[C@H](c3ccccc3)C2)nc(-c2ccncc2)cc1=O 6716082 GCCAAKIHUDQDNY-SFHVURJKSA-N 347.422 1.993 0 1 EDAF CCCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O 28472754 LPPXLESBELOVPC-XEZPLFJOSA-N 337.493 1.561 0 1 EDAF CN(Cc1ccccc1)C(=O)CN1CCc2cc(O)ccc2[C@@H](O)C1 64539831 RYIXFMHZONNQOV-IBGZPJMESA-N 340.423 1.942 0 1 EDAF O=C(NCc1ccc(F)cc1)c1nc([C@H]2CCCNC2)[nH]c(=O)c1O 28643518 QUSQUTLVXLAVRE-NSHDSACASA-N 346.362 1.012 0 1 EDAF CCc1nc(C(=O)N(C)CC(=O)NCCCN2CCCC2)cs1 82073927 OAGDNBVFUUZQMR-UHFFFAOYSA-N 338.477 1.380 0 1 EDAF NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccn2)cc1 84655031 RPNOCIVCNSJCFZ-UHFFFAOYSA-N 336.373 1.028 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 96928823 UOCRSSPZGFHJIM-NSHDSACASA-N 334.307 1.645 0 1 EDAF Cc1cccc(NNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 299838750 NPMKLJOJVTWKPA-UHFFFAOYSA-N 340.426 1.704 0 1 EDAF NC(=O)COc1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O 653678772 AIDMBUXHQJQJMB-UHFFFAOYSA-N 342.351 1.555 0 1 EDAF CS(=O)(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587250481 VMQLXKFAOGKUPF-UHFFFAOYSA-N 345.380 1.843 0 1 EDAF COc1cc2c3c(c1)O[C@](CCC(=O)O)(c1cnn(C)c1)[C@@H](C2)C3=O 587432537 QIFZVJQMFBUAPH-SCLBCKFNSA-N 342.351 1.936 0 1 EDAF COC(=O)c1cc([C@]2(C)NCCc3nc4ccccn4c32)c(N)[nH]1 962990720 TVVNWUWLTKTDQB-KRWDZBQOSA-N 325.372 1.440 0 1 EDAF COC(=O)c1cc2c(c(S(N)(=O)=O)c1)Oc1ccccc1C(=O)N2 169314969 GWJKBNSUJHXFBA-UHFFFAOYSA-N 348.336 1.479 0 1 EDAF C[C@@H]1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1 205473700 BSQRABNHDCTXBE-LLVKDONJSA-N 327.350 1.888 0 1 EDAF COC[C@H]1C(C)=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 1857534395 MPFYYSPRQQPCBF-YSVLISHTSA-N 348.424 1.384 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)CCC(=O)O)COC3 2356299254 CPTXZOSILZKIOG-SNVBAGLBSA-N 333.344 1.097 0 1 EDAF CC[C@@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O 4248918 OXZZAFVXXKCGJQ-SSDOTTSWSA-N 338.345 1.153 0 3 EDAF CCN(CC)S(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 27417867 WIGRVKQKMALOMX-WBVHZDCISA-N 337.489 1.924 0 1 EDAF CCC1=C(C)N[C@H](OC)C([C@H](O)CN2C(=O)c3ccccc3C2=O)=C1 27211187 OLJLPHYZTJTDMX-IAGOWNOFSA-N 342.395 1.830 0 1 EDAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1[C@@H](C(=O)O)[C@@H](C)O 2356834447 XFZOPOWLRZQJJJ-XFBWCDHKSA-N 346.403 1.882 0 1 EDAF O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3cccc4ccccc34)CO[C@@H]12 2356857983 SOQBJMGNAYIGHB-JJXSEGSLSA-N 330.409 1.653 0 1 EDAF CO[C@@H]1C(=O)CC[C@](O)(CCl)[C@]1(O)[C@]1(C)O[C@@H]1CC=C(C)C 13368893 NZVBMSJIHBRYNA-DGXTUMSLSA-N 332.824 1.579 0 1 EDAF biogenic Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1 84670232 MSGXDWXKBFENFM-UHFFFAOYSA-N 334.339 1.816 0 1 EDAF NS(=O)(=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586899844 TXYIGGZTNGVBCS-UHFFFAOYSA-N 335.429 1.795 0 1 EDAF CC1(C)OC(=O)C(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)=C1N 587255621 SVXPKTQZYANROC-UHFFFAOYSA-N 347.684 1.982 0 1 EDAF Cc1c(Br)ccc2nc(CNCCNCC(=O)O)[nH]c12 587229087 NNNGLZJIEGEIDH-UHFFFAOYSA-N 341.209 1.398 0 1 EDAF COc1cc(OC)c2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587202491 DTLMQDFFQILZLI-GFCCVEGCSA-N 348.403 1.659 0 1 EDAF CCCc1nn(C)c2c1N[C@@]1(NC2=O)C(=O)N(C)c2ccccc21 1772638366 LYQGLIDFBLKDLE-KRWDZBQOSA-N 325.372 1.357 0 1 EDAF CNC(=O)c1ccc(CN2CCN(c3ccccc3OC)CC2)n1C 13743845 BSWBSETXCRFNTL-UHFFFAOYSA-N 342.443 1.716 0 1 EDAF COc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C 169308340 DYARMNPMAGCVMV-UHFFFAOYSA-N 345.407 1.217 0 1 EDAF CCCNC(=O)NCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 169335367 MGHDAWGVCMSFCB-INIZCTEOSA-N 337.464 1.676 0 1 EDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CCCN(C)C)C(=O)C[C@H]12 1857755288 BRHRXDYYCPEPJZ-ZDUSSCGKSA-N 345.399 1.052 0 1 EDAF CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 415247 GCQAQDULRXNZTJ-UHFFFAOYSA-N 338.458 1.989 0 3 EDAF Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21 4238562 RCXPSSHWVSUMOX-UHFFFAOYSA-N 341.346 1.366 0 1 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(C)cn3)[C@H]2O)c1 2356296588 MQBXOPIDJCUYGU-ZBRFXRBCSA-N 345.399 1.016 0 1 EDAF CC=C(C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)C(=CC)CO)[C@H]12 2356593146 YMUQRQKYYOWGPN-BZUAXINKSA-N 337.416 1.440 0 1 EDAF N[C@H]1CN(c2ccc3nncn3n2)CC[C@@H]1c1cc(F)c(F)cc1F 28707365 IWOOZKGSZIAZCJ-OTYXRUKQSA-N 348.332 1.863 0 1 EDAF COc1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2 26638365 BSFGRDSSZQRZRQ-MRXNPFEDSA-N 332.448 1.307 0 1 EDAF COc1ccc2c(c1)n(O)c(NCCN1[C@@H](C)CCC[C@H]1C)n[n+]2=O 28867269 HZJZPYSSRPZCCS-BETUJISGSA-N 348.427 1.872 0 1 EDAF Cn1c(=O)c2c(nc(-c3cccc(C(F)(F)F)c3)n2C)n(C)c1=O 40942998 VGUVWRGVEJZQLB-UHFFFAOYSA-N 338.289 1.657 0 1 EDAF O=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)[C@H]1CCCN1 198838285 WANSTUDILUVARF-HUUCEWRRSA-N 335.835 1.699 0 3 EDAF CC(C)NC[C@H](O)CN1C(=O)N/C(=C\c2ccc(Cl)cc2)C1=O 95594251 WFKRYCCBILANPH-GRFABLRMSA-N 337.807 1.592 0 1 EDAF O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC2)C1 140182250 XMPPNTRWHMHSAN-UHFFFAOYSA-N 334.383 1.803 0 1 EDAF OC[C@H]1O[C@H](CCCc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O 584905722 RCVLTURVGCLYEX-FVVUREQNSA-N 332.396 1.005 0 1 EDAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3CN[C@@H](C(=O)O)[C@H]31)O2 587400386 NILNNFWWZQUSEL-RIOHULGPSA-N 330.384 1.754 0 1 EDAF COc1c(OC)c(C(C)=O)c(OC)c2c1OC(C)(C)[C@@H](O)[C@@H]2O 13307059 WMLIPQJZXSWGME-BMIGLBTASA-N 326.345 1.480 0 1 EDAF biogenic CO[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1 13780488 MPJKKWKZCQFDKW-HOTGVXAUSA-N 325.368 1.760 0 1 EDAF COC(=O)[C@H]1[C@@H](O[P@](=O)(O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 16051773 WJTKWTJTOSZMKO-PMOUVXMZSA-N 339.328 1.538 0 1 EDAF in-vivo COc1cc(C)cc([C@]2(O)NC(=O)c3c(OC)cc(O)cc32)c1OC 2356328181 PXAGUFKQQFOQDV-SFHVURJKSA-N 345.351 1.663 0 1 EDAF CN(C)CCc1c(C(N)=O)[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12 26401920 URTDENBPUWWUNT-LLVKDONJSA-N 330.388 1.022 0 1 EDAF O=C(NCC1CCS(=O)(=O)CC1)Nc1nnc(C2CCC2)s1 23581090 WMZLTXOILCYCRT-UHFFFAOYSA-N 344.462 1.752 0 1 EDAF CCOC(=O)c1cn(COCCO)c2ccc(Cl)cc2c1=O 28570898 CJRSRAWUVAOTHQ-UHFFFAOYSA-N 325.748 1.798 0 1 EDAF NCc1ccc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c2c1 116236646 KBAITLSJPIUWAL-UHFFFAOYSA-N 348.366 1.638 0 1 EDAF CO[C@H]1C=C2CCN(C)[C@@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4 64448590 DITOENWBJBNZSL-QAETUUGQSA-N 329.352 1.697 0 1 EDAF CS(=O)(=O)c1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1 27985693 POSVFIICQYEVLU-UHFFFAOYSA-N 332.385 1.572 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@H](OC)CO[C@H]1O2 2356506225 FTVIXJJOYJIILO-PSZVPEGOSA-N 344.319 1.778 0 1 EDAF CC(=O)O[C@@H](C[C@H](O)C=C[C@@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356536399 JYGJXPNZBNLLFY-RABLLNBGSA-N 326.345 1.049 0 1 EDAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccccc2)N1C 2356837009 LFZLJDJXPDZYJG-NUJGCVRESA-N 345.443 1.013 0 1 EDAF CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccc(C(F)(F)F)cc1 2356850452 PQDNAWDXMHGKAS-FDYHWXHSSA-N 331.290 1.616 0 1 EDAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@H]1O 2356859292 STAHCTVEJRPWRT-GVDBMIGSSA-N 334.416 1.256 0 1 EDAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O 82082002 MWQKCTYCCISJNN-CYBMUJFWSA-N 332.312 1.909 0 1 EDAF C[C@@H]1C(=O)O[C@@]2(CCCCN3[C@H]([C@H]4C[C@@H](C)C(=O)O4)CC[C@H]32)[C@H]1O 14715369 UWDIPKSFCOQITE-FLKNOZHZSA-N 337.416 1.248 0 1 EDAF biogenic O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N(CCO)CCO 40862396 FWCLJWFPOGWWGB-UHFFFAOYSA-N 344.198 1.810 0 1 EDAF O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCc2ccccc2C1 199242452 IOLZEGMYDCSRIW-INIZCTEOSA-N 332.367 1.714 0 3 EDAF CC(=O)c1cc(CC(=O)N[C@H](c2cnn(C)c2)C2CC(O)C2)cs1 230527912 FXFQNWPBYPFYCU-AJUCZRQESA-N 347.440 1.855 0 1 EDAF O=S1(=O)CCc2cc3c(O)nc(O)nc3nc2-c2ccccc21 587562967 NVHUSSUXPJJFRO-UHFFFAOYSA-N 329.337 1.433 0 1 EDAF Oc1nc(O)c2nc(-c3cccn4c(Br)cnc34)[nH]c2n1 587006926 DXZROMYKEVKZSO-UHFFFAOYSA-N 347.132 1.841 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H](CN[C@H]4C(=O)O)C1)[C@@H](C2)C3=O 587438229 DETUCARCOJKLGZ-VDWTZPNRSA-N 343.379 1.654 0 1 EDAF O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@@H]1CCCO1 12079732 MPFGZRZYFNXGKP-HIFRSBDPSA-N 325.368 1.742 0 1 EDAF C[C@@H]1COc2c(N3CC[C@@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 13649610 GOQMLVCAKGZQKN-RKDXNWHRSA-N 347.346 1.330 0 1 EDAF CCOCC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650137 AMSLPJFEACTIPG-PKOBYXMFSA-N 333.428 1.938 0 1 EDAF C[C@]1(O)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3C[C@H](O)[C@@]2(O)C1 169674372 KZPSYNKTFFRHJS-CBYLRIKBSA-N 326.433 1.931 0 1 EDAF COC1=C[C@H]2C(=O)c3c(cc(O)c(OC)c3O)O[C@H]2C(OC)=C1O 2356352387 SCPFFNCDOFSDHX-DXRPGJJCSA-N 336.296 1.626 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)Nc3ccccc3)[C@@H]2O)c1 2356295136 FUNYWRPTJNREPV-YXMSTPNBSA-N 344.371 1.039 0 1 EDAF NC[C@@H]1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1 29125335 MMWVUKRVNHSCOU-CQSZACIVSA-N 335.367 1.359 0 1 EDAF NC(=O)c1cn(CCO)c2c1CCc1cnc(NC3CCCC3)nc1-2 64527922 DRYXVGHAKVVZFL-UHFFFAOYSA-N 341.415 1.489 0 1 EDAF CC[C@@H](C(N)=O)N1C[C@@H](C[C@H](C)I)CC1=O 34053802 UMWCSODNRCPYON-CIUDSAMLSA-N 338.189 1.312 0 1 EDAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(O)cc3O[C@@H]1CO2 15258067 BFLVWZBVOBQBNK-AEFFLSMTSA-N 344.319 1.633 0 1 EDAF biogenic N=c1oc2ccc(Br)cc2cc1C(=O)NCCCO 84652363 XNZWVISYHLIALI-UHFFFAOYSA-N 325.162 1.787 0 1 EDAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C 95854017 HCLZIYRXDXOJEK-CPUCHLNUSA-N 349.475 1.534 0 1 EDAF COc1cc(Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC 96269973 WDCFSDQMNTUJTI-UHFFFAOYSA-N 342.359 1.959 0 1 EDAF CCNC[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95663565 QZAZRWPPKARUII-GGPKGHCWSA-N 339.439 1.589 0 1 EDAF CCN1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95871321 KOPWUQGMCYCXHH-CMKODMSKSA-N 337.423 1.739 0 1 EDAF N#CN1CC[C@@H](NC(=O)C2(NC(=O)OCc3ccccc3)CC2)C1 621431320 CZIWXUDTUSGKRK-CQSZACIVSA-N 328.372 1.117 0 1 EDAF O=C(Cc1ccc(Br)cc1)[C@@H]1Cc2cncn2C(=O)N1 299829954 VZOBVXRMXLYUDY-LBPRGKRZSA-N 334.173 1.940 0 1 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2c(S)nc(S)nc2[nH]1 587250630 OAGVJOMGBGQOIJ-UHFFFAOYSA-N 333.398 1.802 0 1 EDAF COc1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(Cl)n1 587084334 YUOCPJJDPHEDKJ-UHFFFAOYSA-N 338.776 1.934 0 1 EDAF O=C(NCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1cscn1 587027758 GKDPUKGLZQCAKB-UHFFFAOYSA-N 328.279 1.710 0 1 EDAF COc1ccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2n1 586929640 GKTKJGSQQZVDOQ-UHFFFAOYSA-N 332.385 1.399 0 1 EDAF CCOC(=O)Cc1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1 587969881 AYQIZDWVLIPKMN-STQMWFEESA-N 332.312 1.167 0 1 EDAF COc1ccc(OC[C@H](O)CN(C)C)c(CNCc2cnn(C)c2)c1 12431964 ZLBJNANAVIBOSS-MRXNPFEDSA-N 348.447 1.020 0 1 EDAF Cc1cccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 13131976 PYHXNQKHAPMCCM-UPUJQMMVSA-N 339.395 1.924 0 1 EDAF O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cccc(F)c2)C1=O 13662227 FDSLKPBYAWERHZ-MRXNPFEDSA-N 342.370 1.644 0 3 EDAF COc1ccc([C@@H]2Oc3cc(O)c(OC)c(O)c3C(=O)[C@H]2O)cc1 14643892 MEROIHPPFMVPPD-CVEARBPZSA-N 332.308 1.792 0 1 EDAF endogenous,in-man COc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 4916616 ZHHCBPCHTJBFMH-CJXOWJITSA-N 328.368 1.665 0 1 EDAF CCOC(=O)c1cnc2nc(NCc3cccc(C)c3)nn2c1O 6752689 HGOJMQFYBPMSCH-UHFFFAOYSA-N 327.344 1.927 0 1 EDAF Cc1nc(NCCO)c2nc(-c3ccccc3)n(CCN(C)C)c2n1 7991813 MVTGXYMLAKEGEV-UHFFFAOYSA-N 340.431 1.768 0 1 EDAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)O[C@H]1O 26744040 XRRXSTWFJPJINX-IAOVAPTHSA-N 349.383 1.778 0 1 EDAF C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O 2356396295 GTWIMVZAWGXOJE-YZKQRZBASA-N 338.444 1.016 0 1 EDAF CC(=O)O[C@H](C)CCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@@H]1O 2356415568 OQYOXNVWVYVMKJ-WOOFSFRISA-N 328.405 1.728 0 1 EDAF CC(=O)O[C@H]1[C@@]2(O)[C@H](C)C(=O)O[C@@]2(O)C[C@H]2CCC[C@@H](C)[C@]21C 2356669723 LOQXYVOQIAFCPI-AYBQGFDQSA-N 326.389 1.377 0 1 EDAF Cn1ccc2cc(CNC(=O)[C@@H]3[C@H](C(=O)O)[C@@H]4CC[C@H]3O4)ccc21 71341313 RGIWFHCPNNRHJK-FXUDXRNXSA-N 328.368 1.673 0 1 EDAF CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cnccn3)c2)C1=O 34806432 RXUACQZGEBHKBX-LJQANCHMSA-N 344.378 1.779 0 1 EDAF CC(=O)O[C@@H]1CC[C@@]23C[C@@H](O)N(Cc4cc5c(cc42)OCO5)[C@@H]3C1 14959429 OMAXREMMBFIYGY-BDQAWRDZSA-N 331.368 1.675 0 1 EDAF biogenic Cn1c(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)oc1=O 40938752 UUQDSPWZJMNRIR-UHFFFAOYSA-N 330.365 1.960 0 1 EDAF O=C1c2ccccc2C(=O)N1CCOC(=S)NCc1ccco1 45495700 LSMAWTWJSSWDKX-UHFFFAOYSA-N 330.365 1.967 0 1 EDAF O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCOCC1 95872149 NNGWUTLGUAPVSR-UHFFFAOYSA-N 331.328 1.873 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@@H]12 25207146 PKHBUSHOLBAIIY-INIZCTEOSA-N 341.411 1.872 0 1 EDAF biogenic CCCn1c(=O)c2nc([C@H]3CC[C@H](CO)CC3)[nH]c2n(CCC)c1=O 253674278 HHQNZNMFDUUTOQ-JOCQHMNTSA-N 348.447 1.972 0 1 EDAF N=c1nc2c(c[nH]1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2 473086289 BLVUHBPPOCCSKR-VIFPVBQESA-N 336.193 1.267 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3ccc(C(N)=O)cc3[nH]2)cc1 586920880 TXOWCVYIPSPXIM-UHFFFAOYSA-N 345.380 1.644 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586887620 IPHMWSUKMPSMGQ-JGVFFNPUSA-N 335.541 1.458 0 1 EDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587236723 YJMZAFIXPRVODY-JGVFFNPUSA-N 347.318 1.706 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Cl)ccnc2[nH]1 586939882 SVOWTKSFYVVURG-SSDOTTSWSA-N 340.796 1.384 0 1 EDAF Cn1cc2c(n1)[C@@]1(CC3(CCNCC3)O2)NCCc2ccc(O)cc21 963350321 AVVMMIACSCPSJF-IBGZPJMESA-N 340.427 1.420 0 1 EDAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1COCC1=O 13862016 GGNPRFIUKYTFLP-LSDHHAIUSA-N 348.399 1.412 0 1 EDAF CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 1857588526 HNBBKWGJVFGLEP-UHFFFAOYSA-N 331.440 1.443 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2[C@@H]1CC[C@H](O)C1 117697101 NRJFRECSCHCYIL-SFYZADRCSA-N 339.193 1.531 0 1 EDAF C[C@@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F 28227724 ORHUFIOIUIPUTP-JMCQJSRRSA-N 349.337 1.849 0 1 EDAF CCN(CCOC(=O)c1ccccc1OC(C)=O)CCO[N+](=O)[O-] 28948285 BXYCMDWXUYBWFU-UHFFFAOYSA-N 340.332 1.299 0 1 EDAF NS(=O)(=O)c1ccc(Nc2nccc(-c3ccccn3)n2)cc1 26652076 HGVYXUVQBWUMJC-UHFFFAOYSA-N 327.369 1.930 0 1 EDAF CCOC(=O)c1c(N2CCN(C)CC2)c2ccc(C)nc2n(C)c1=O 26383300 LOQUUZLPADRCNJ-UHFFFAOYSA-N 344.415 1.170 0 1 EDAF CN(Cc1ccccc1)C(=O)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 61926099 RHHMBPMWRHDFAV-RRFJBIMHSA-N 348.424 1.599 0 3 EDAF O=C(/C=C/c1ccccc1)N[C@H](CO)NC(=S)Nc1ccccn1 28342621 ATLRFALSVUCNQM-FEAKQIBJSA-N 342.424 1.516 0 1 EDAF O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@]45c4ccccc4N1[C@H]25)C/C3=C\CO 85510053 PNYOGGAOQVIZDM-VRLVOFETSA-N 334.419 1.996 0 1 EDAF biogenic,in-vitro CC[C@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)NCCOC 25428241 NLLZCNNGGBPTIP-LSDHHAIUSA-N 333.432 1.723 0 1 EDAF biogenic CC[C@H]1CN(C(=O)NC(C)C)CC[C@@H]1CC(=O)NCCNC(C)=O 25430228 XHMCNLJQBFEYIE-LSDHHAIUSA-N 340.468 1.095 0 1 EDAF biogenic COC1=COC(C(=O)O)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455172 KCVSGTQXWJYRNR-QGHHPUGFSA-N 330.292 1.668 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccnc(O)c3[nH]2)cc1 586932029 SROLIMCXLFOINR-UHFFFAOYSA-N 348.384 1.493 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccnc(Cl)c2[nH]1 586921413 HVJKDISUPDKOQO-UHFFFAOYSA-N 325.781 1.460 0 1 EDAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccnc(N)c2[nH]1 587194385 QUEZRMOUOXTBMZ-NSHDSACASA-N 334.424 2.058 0 1 EDAF Cc1ncc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(N)n1 963231885 RULIPTHHXGAIIL-CVEARBPZSA-N 335.367 1.604 0 1 EDAF C/C=C/C(=O)N1CCC(C(=O)NC[C@H]2COc3ccccc3O2)CC1 201465201 FUQABRJPOMXHNP-IJJSQOHJSA-N 344.411 1.757 0 3 EDAF Sc1c2ncnc-2ncn1CCSC1=NC=NC2=NC=N[C@@H]21 103938953 OLHVNOHDEHRXLZ-ZETCQYMHSA-N 330.402 1.049 0 1 EDAF Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O 114416880 IKJQAMMPHAQXBH-HUUCEWRRSA-N 330.363 1.739 0 1 EDAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 2356288753 KAXPTKQWNVHHAG-TWMKSMIVSA-N 333.476 1.890 0 1 EDAF Cc1noc(C)c1Cn1cc(-n2c(=O)[nH]c3ccccc3c2=O)cn1 115732583 COARNZHGJWPZAE-UHFFFAOYSA-N 337.339 1.529 0 1 EDAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@H]1C(=O)N1CCCCC1 2356770415 PGIIURMIJJPNAA-ROUUACIJSA-N 343.471 1.821 0 1 EDAF Cc1ccc2nc(CCc3nc(N4CCCC4)nn3C)nn2c1C 217424208 HZIQJTAPMOQYQO-UHFFFAOYSA-N 325.420 1.860 0 1 EDAF CCOC(=O)CCN1C(=O)[C@@H]2[C@H]3c4ccccc4[C@H]([C@@H]2C1=O)N3N=O 195410594 JWMWIJRNSVXAAK-LXTVHRRPSA-N 343.339 1.334 0 1 EDAF COC(=O)[C@H](CO)NC(=O)c1cnc2c(Cl)cccc2c1Cl 40846813 NCQRVNZTABWPJZ-JTQLQIEISA-N 343.166 1.805 0 1 EDAF NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2CO)cc1 95592905 KCFTVGHUMTYSSI-UHFFFAOYSA-N 329.381 1.679 0 1 EDAF NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F 95589309 XFZIOQQKZKUFEN-UHFFFAOYSA-N 333.284 1.457 0 1 EDAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCOc1ccccc1 96933536 GZNVXCFAROOETQ-INIZCTEOSA-N 331.416 1.862 0 1 EDAF O=C(NC1CCCCC1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 299831622 RCWNWQPTEGQUNZ-BRWVUGGUSA-N 344.411 1.588 0 1 EDAF O=C(O)c1cccnc1SCc1nc2c(O)nc(S)nc2[nH]1 586968193 LIEATDAEZKTUHI-UHFFFAOYSA-N 335.370 1.733 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN[C@@H](C(=O)O)[C@@H]21 587485821 RBVYTXDCMBMHBW-GXOCZAKCSA-N 331.368 1.741 0 1 EDAF COc1cc2c3c(c1)O[C@@](C)(CCN1CCN(C)CC1)[C@@H](C2)C3=O 587443935 NCRPZXJTBQGBJQ-KXBFYZLASA-N 330.428 1.839 0 1 EDAF CC(C)(SCC(=O)O)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586958971 JMLTZPKIWDEWQE-UHFFFAOYSA-N 329.403 1.263 0 1 EDAF COC(=O)c1ccc(N(C)CC2=Nc3c(N)nc(N)nc3NC2)cc1 5423048 PABPRUMGVBSJHH-UHFFFAOYSA-N 341.375 1.062 0 1 EDAF O=C(O)CN1CCc2cc(OCCC3CCNCC3)ccc2C1=O 13763513 RFWDFMYJSWZQGL-UHFFFAOYSA-N 332.400 1.538 0 1 EDAF COC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)c1ccc(N(C)C)cc1 15676577 FGDBOEBTDRUGLL-HNNXBMFYSA-N 342.399 1.226 0 1 EDAF biogenic O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)O)on1)NCc1ccco1 15672821 RBHWMWKYTNZASA-RYUDHWBXSA-N 347.371 1.441 0 1 EDAF biogenic COc1cc(-c2[nH]c(=N)[nH]c2-c2ccc(=N)[nH]c2)cc(OC)c1OC 1857602474 SQWCDGKGASEGEW-UHFFFAOYSA-N 341.371 1.990 0 1 EDAF O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NC[C@@H]1CCCO1 263233 MEBHGGASJBRLSR-AWEZNQCLSA-N 345.848 1.940 0 1 EDAF O[C@@H]1[C@@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356384683 WFGXJAWTSAQXOP-JKJDWNRSSA-N 335.791 1.352 0 1 EDAF CCCCN(CC)C(=O)Cn1c(=O)c2ccccc2n(CC)c1=O 2923234 GOUIKZJXTNAWMB-UHFFFAOYSA-N 331.416 1.832 0 1 EDAF COCCn1c(=O)c(C)nc2cnc(Oc3ccc(OC)cc3)nc21 4238721 BYMGIZXXBNIXRH-UHFFFAOYSA-N 342.355 1.942 0 1 EDAF C[C@@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27736185 OWDODYNOSWQAGH-KPZWWZAWSA-N 344.411 1.841 0 1 EDAF O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28864030 MCBPNBNOZSJZLM-JJXSEGSLSA-N 346.383 1.340 0 1 EDAF Cc1c(Cl)c(C(=O)N[C@H](C2CCNCC2)C2CC(O)C2)nn1C 230604036 DAHVRRHRSYAQQM-ORHYLEIMSA-N 340.855 1.251 0 1 EDAF O=c1ccn(CCCOc2ccc(Br)cc2)c(=O)[nH]1 96906981 YRUSWQBEHJXEGU-UHFFFAOYSA-N 325.162 1.768 0 1 EDAF O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95907295 LWJLSYVKUAPPGR-ARFHVFGLSA-N 330.384 1.226 0 1 EDAF Cc1cc(N)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271779 WPYRTEPZXMIHCR-UHFFFAOYSA-N 337.177 1.535 0 1 EDAF CCCCC[C@@H](O)[C@@H](CCO)NCCCC[C@H](NC(C)=O)C(=O)O 535384619 BKUOTYXIHKVDJX-OWCLPIDISA-N 346.468 1.028 0 1 EDAF in-vitro O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1 5272819 GLRIXFZECJZAJA-UHFFFAOYSA-N 344.436 1.805 0 3 EDAF CC(=O)O[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@H]12 5434269 FKUBXZHOKHFPDU-KCQAQPDRSA-N 349.408 1.724 0 1 EDAF COC1=C[C@@]23CCCN2C[C@H](O)c2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 5997746 SZCHXNLVRKQEGO-FCRVUTKVSA-N 331.368 1.285 0 1 EDAF O=C(CCc1cccnc1)NCc1cccnc1N1CCC[C@@H](O)C1 12305971 OEGUVKNIFSYZAO-QGZVFWFLSA-N 340.427 1.687 0 1 EDAF COC(=O)C[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1 169327435 GYYXXYUQEMASKI-RISCZKNCSA-N 326.805 1.835 0 1 EDAF CC=C1C[C@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O 2356432604 GIJYIMKQGYYPHX-OGJWQKAUSA-N 347.367 1.897 0 1 EDAF CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(OC)cc3)cc2n1 103845812 HGVLYFSWDZZYQY-UHFFFAOYSA-N 327.340 1.804 0 3 EDAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]cnc1Cl 103174937 QDLSOIJBCSAARG-UHFFFAOYSA-N 325.752 1.644 0 1 EDAF O=C1N[C@@H]2[C@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 27421250 ABFAWEVXUIIEHP-IRXDYDNUSA-N 349.394 1.482 0 1 EDAF N[C@H]1CN(C(=O)c2ccc3ncsc3c2)C[C@H]1C(=O)N1CCCC1 28954929 ZAUSYVOHDJOJCH-OLZOCXBDSA-N 344.440 1.318 0 1 EDAF C[C@]1(C(=O)NS(C)(=O)=O)CCN1C(=O)C/C=C/c1ccccc1 61908021 GKALPOGFCBAQGI-YXMGTMDOSA-N 336.413 1.157 0 3 EDAF CCN(C[C@@H](c1ccccc1F)N1CCN(C)CC1)S(C)(=O)=O 28528719 UDZAGQOFFGKFOJ-INIZCTEOSA-N 343.468 1.396 0 1 EDAF CC(C)C(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28878964 MVFVXUGNMUUMOX-UHFFFAOYSA-N 330.432 1.739 0 1 EDAF Cn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O 82153109 BZPSFTGQEZGZRX-UHFFFAOYSA-N 330.413 1.306 0 1 EDAF CN1C(=O)[C@H]2[C@@H](N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O 40937229 SIKKJYKLUJCDNQ-NCRJZKAISA-N 332.791 1.916 0 1 EDAF in-vivo NCCCNCCCCNCCCNC(=O)CCc1ccccc1 49089602 GLVZEIGFWZGDFV-UHFFFAOYSA-N 334.508 1.434 0 1 EDAF in-vivo CC(=O)O[C@@H]1[C@@]2(O)[C@H](C)C(=O)O[C@@]2(O)C[C@H]2CCC[C@H](C)[C@@]12C 238784883 LOQXYVOQIAFCPI-YVXZEYDISA-N 326.389 1.377 0 1 EDAF Cc1cc(F)ccc1C(=O)N1CCn2c(nnc2-c2cnccn2)C1 95566077 AURZOEYSCRTDPA-UHFFFAOYSA-N 338.346 1.839 0 1 EDAF CC(C)CN1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(C(=O)C(C)C)CC1 96262220 WFDYETRETBNOBJ-JKSUJKDBSA-N 335.492 1.680 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)NC1CC1)O2 253484529 HXKGNBCWSGTZND-FEHORTKBSA-N 338.407 1.637 0 3 EDAF CN1CCN=C1c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 29487693 GSERWBWCSDXYRR-UHFFFAOYSA-N 326.377 1.756 0 1 EDAF CCN1C[C@@H](CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c21 29559570 HJXOTJSRBNRVMW-LBPRGKRZSA-N 343.431 1.231 0 1 EDAF CCN(CC)CCNC(=O)c1c(N)c2cccnc2n(CC)c1=O 26378426 YIHFOHLEESUPBP-UHFFFAOYSA-N 331.420 1.070 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)(C)N1 100762543 FTIZMQDAYRGQEU-STQMWFEESA-N 345.443 1.141 0 1 EDAF NCC(=O)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 69482277 JZKNKSSSJRSEQU-UHFFFAOYSA-N 343.291 1.441 0 1 EDAF biogenic,in-vitro NC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)NCC2CC2)O3)c1 61902296 ORXVNGKEHXGEMA-MRXNPFEDSA-N 337.379 1.677 0 3 EDAF CNC(=O)C1(N2CCC[C@@H]2C(=O)NCc2ccccc2)CCOCC1 2356690408 VVRVVXIMYBLBKB-MRXNPFEDSA-N 345.443 1.062 0 1 EDAF O[C@@]12COc3c(ccc4c3OCO4)[C@H]1Oc1cc3c(cc12)OCO3 14648520 OOCFJEXFOZXGCV-IAGOWNOFSA-N 328.276 1.858 0 1 EDAF biogenic CCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95907528 BNAVMIFMGJWBJF-RBSFLKMASA-N 341.452 1.053 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@H]1C(=O)O 587970375 GESIUPOVGKCARH-PSVAKVPMSA-N 330.218 1.960 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586890683 OKOUKVFRRQCSBK-HUUCEWRRSA-N 328.324 1.621 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c(CCOCCOCCN)nc2c1 587246202 LYQBJAJRYRBBTC-UHFFFAOYSA-N 341.795 1.537 0 1 EDAF COc1cccc2cc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)oc12 13827025 RKFANYZZDRIHHX-UHFFFAOYSA-N 326.312 1.382 0 1 EDAF COc1ccccc1C(=O)N1C[C@@H]2CCCCN(CC(N)=O)[C@@H]2C1 19568874 CWMSADKARWAMFD-DZGCQCFKSA-N 331.416 1.107 0 1 EDAF Nc1ccnc2c1c(C1=CCCCC1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857554723 NAVPPBJZSGSPMW-GFOCRRMGSA-N 345.399 1.187 0 1 EDAF CS(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1 1857563085 BINVTDDUVXQZJI-DUXPYHPUSA-N 331.441 1.901 0 1 EDAF C[C@@H]1O[C@H](n2ccc(=NC(=O)Cc3ccccc3)nc2O)CC[C@@H]1O 2356323937 FXMRCYWHRBMORX-JDFRZJQESA-N 343.383 1.317 0 1 EDAF CCOC(=O)c1cnn(CCOC(=O)C2CC2)c1NC(=O)C1CC1 4035339 RUGHNOHEZZMTBR-UHFFFAOYSA-N 335.360 1.362 0 3 EDAF Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S 28712125 DLIQZVFUDBYCQV-UHFFFAOYSA-N 332.414 1.954 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](NC)C3)nc21 29325028 SDUXFWBQJKQSLT-SECBINFHSA-N 334.351 1.052 0 1 EDAF N=C(N)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N 84603875 FKMRMTRNKCISJK-UHFFFAOYSA-N 334.767 1.152 0 1 EDAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)n1 195406814 WZZSDWNFDJVCPR-BHTHQVBYSA-N 325.368 1.526 0 1 EDAF CC(C)C[C@H]1COc2cc(N(C)CCO)ccc2S(=O)(=O)N1 96020556 MLLXVRHEACHFAE-LBPRGKRZSA-N 328.434 1.201 0 3 EDAF COc1ccc(C[C@@H]2CCn3cc(nn3)COCCNC2=O)cc1 95661441 YNLWSYJABQKNEE-AWEZNQCLSA-N 330.388 1.182 0 1 EDAF Nc1ncnc2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc12 587085304 RQUSVWWBIAYMAP-UHFFFAOYSA-N 330.783 1.763 0 1 EDAF CCCOc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1Br 586892425 SESJZPSBUNFYKA-PWSUYJOCSA-N 345.193 1.501 0 1 EDAF Nc1nc(O)c2nc(-c3nc(Br)ccc3Cl)[nH]c2n1 587005149 PJTNOXHEDQHSAK-UHFFFAOYSA-N 341.556 2.119 0 1 EDAF O=C(c1ccccc1)c1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586894012 XJCBWXYOHBAVFT-LSDHHAIUSA-N 326.308 1.273 0 1 EDAF COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cn1 963550065 KBHOYKGDXFSTCT-KSSFIOAISA-N 328.368 1.967 0 1 EDAF CC[C@H](C)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1 5148888 DOHULSAKCJDCFD-JTQLQIEISA-N 349.460 1.591 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](CNC)C3)cc21 5848176 XCNQAVKDYDUMRV-LLVKDONJSA-N 347.390 1.904 0 1 EDAF CCOC(=O)[C@@]1(C)Oc2ccccc2C(C(=O)OC)=C1C(=O)OC 13814564 HQMRQYFXJJVIIJ-KRWDZBQOSA-N 334.324 1.500 0 3 EDAF Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1 169311090 DRONBOFUARZCGK-UHFFFAOYSA-N 342.376 1.210 0 1 EDAF CCN(CCCN1C=CN(C)/C1=C\N=O)S(=O)(=O)C(F)(F)F 209138298 WNTYHSVSSUQTSH-MDZDMXLPSA-N 342.343 1.832 0 1 EDAF CCN1CCN(c2ncc3c(=O)n(-c4cnn(CC)c4)cc-3[nH]2)CC1 1857579175 UUIFLCMVQVQWDV-UHFFFAOYSA-N 341.419 1.024 0 1 EDAF COc1ccc(N=c2[nH]c(=NCCCO)[nH]cc2F)cc1Cl 1857586388 SQJBEAHRTHLBGO-UHFFFAOYSA-N 326.759 1.659 0 1 EDAF c1ccc2ncc(N=c3nc(N4CCOCC4)c4nc[nH]c4[nH]3)cc2c1 1857635329 MZPLDTDEEDYZHL-UHFFFAOYSA-N 347.382 1.903 0 1 EDAF CC[C@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@H]24)[C@@H](O)[C@@H]31 2356331343 WYDZMORYICOMBG-IVVWRXHUSA-N 328.456 1.502 0 1 EDAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCS(=O)(=O)O 26721214 IXIJQZSZOPXBRJ-UHFFFAOYSA-N 342.320 1.969 0 1 EDAF OC[C@H](O)CN(Cc1ccccc1)Cc1c[nH]c2c(O)ncnc12 116116021 WBNKKFGASWUKMH-CQSZACIVSA-N 328.372 1.019 0 1 EDAF NC(=O)c1cccc(Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)c1 45352368 QWNCWPDDUGTADO-UHFFFAOYSA-N 340.310 1.986 0 1 EDAF CC[C@@H]1Cn2c(c(NCC(C)C)c(=O)n(Cc3ccncc3)c2=O)N1 82207908 AGUWCJHGZKBLPG-CQSZACIVSA-N 343.431 1.725 0 1 EDAF COc1cc2c(c(OC)c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 40834257 KVPHHJCIRFZAJU-JKSUJKDBSA-N 332.308 1.792 0 1 EDAF COc1cc2c(cc1OC[C@H](O)CNC(C)(C)C)C(=O)[C@@H](C)OC2 96908375 XLFKAZOWPHHKPJ-DGCLKSJQSA-N 337.416 1.924 0 1 EDAF CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccccc1C 96021226 RLKYVHINVZVVGD-CQSZACIVSA-N 343.470 1.805 0 3 EDAF O=C(C[C@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCOCC1 299842495 HEBFIIHURIOXHS-KSZLIROESA-N 345.443 1.025 0 1 EDAF COc1cc2c3c(c1)OC1(C[C@H](C(=O)O)[C@@H](C(=O)O)C1)[C@@H](C2)C3=O 587448883 HWXSRWHDFNCEIO-DCAQKATOSA-N 332.308 1.377 0 1 EDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(O)nc(S)nc2[nH]1 586962130 OPXGZNRVWJKNHF-GSVOUGTGSA-N 337.390 1.278 0 1 EDAF C[C@@]1(CC(=O)NCC(=O)O)NCCc2c(Cl)cc(Cl)cc21 963105452 JQAWTFYGOAXORG-AWEZNQCLSA-N 331.199 1.945 0 1 EDAF O=C([C@@H]1CN[C@H](C(=O)N2CC[C@H](F)C2)C1)N1Cc2ccccc2C1 14949317 HLOXULRREFVHRH-JYJNAYRXSA-N 331.391 1.077 0 1 EDAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N[C@H]2CCCC[C@H]2O)cc1 769527 WZQHMUCVIYVOPX-FCEWJHQRSA-N 345.443 1.913 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)c1ccccc1)N2C(C)=O 28088468 OHUOYIUXXBLSTC-QXSJWSMHSA-N 331.368 1.784 0 1 EDAF Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)c(C)c1 103820775 GNXKQJYFSNITJI-UHFFFAOYSA-N 347.400 1.452 0 3 EDAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 104405344 RPEILDMSBKWTGO-WFXMFSGNSA-N 327.380 1.574 0 1 EDAF C[C@@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O 36222672 JFRPFZJSSBSVOO-SNPRPXQTSA-N 349.383 1.553 0 1 EDAF C=C(CO)C(=O)O[C@@H]1CC=C(C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](O)C[C@]21C 15056446 AZDQTPBNSLBVFG-MEVSORIUSA-N 348.395 1.282 0 1 EDAF biogenic Nc1nc(COc2cccc(F)c2)nc2c1nnn2C[C@@H]1CCCO1 84690684 CLHJTVWJSKDZPQ-LBPRGKRZSA-N 344.350 1.701 0 1 EDAF CCOC(=O)C[C@@H](C)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203714 PLRGZKMORMPSOC-OCCSQVGLSA-N 349.435 1.253 0 1 EDAF Cn1cc(CN2C[C@@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)cn1 299842032 JCCIAWBYULWSQJ-OAGGEKHMSA-N 332.379 1.765 0 1 EDAF CCOC(=O)[C@@H](OC(C)=O)[C@]1(C)NCCc2c1c(C(C)C)nn2C 962921546 OFYKVESQAQRBFJ-NVXWUHKLSA-N 337.420 1.399 0 1 EDAF CSc1ccccc1OCc1cc(C(=O)N2CCNC(=O)C2)no1 12480895 IXUWOLFYEANLOF-UHFFFAOYSA-N 347.396 1.548 0 3 EDAF COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1S(C)(=O)=O 13833647 OHOYETVURGRXIL-SKDRFNHKSA-N 331.777 1.352 0 1 EDAF O=C1C=C[C@H](O)[C@@H]2[C@@H]1[C@H](O)C=CC21Oc2cccc3cccc(c23)O1 14958812 WKESGSKGMIPHTP-SPLQCWDRSA-N 336.343 1.970 0 1 EDAF biogenic O[C@H]1CN(Cc2ccc3cc(Cl)ccc3n2)C[C@@H]1N1CCOCC1 19939876 ZDSODXPUGQZROX-ROUUACIJSA-N 347.846 1.766 0 1 EDAF CC(=O)N1c2c(O)cccc2[C@]23CCN4CCC[C@](O)(CC[C@@H]12)[C@@H]43 166288723 UKIKURKRXHZGBX-OQIJWPOYSA-N 328.412 1.758 0 1 EDAF Cn1cc(-c2ccc3c(C(=O)N[C@@H]4CCN(C#N)C4)n[nH]c3c2)cn1 1857542129 BTQADLNWFSLBAP-CYBMUJFWSA-N 335.371 1.249 0 1 EDAF N=c1ccc(-c2cnc(N)c(NS(=O)(=O)c3ccccc3)c2)c[nH]1 1857641159 PTUDWYJDSAVIFJ-UHFFFAOYSA-N 341.396 1.939 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc(N3C[C@@H]4C[C@@H]3CN4)c(F)cc2c1=O 101509370 AKLKDHLCSQCLFE-WCBMZHEXSA-N 344.346 1.119 0 1 EDAF CN1CCC(n2c(-c3ccnc(N)n3)cc3c2CCNC3=O)CC1 28970555 LXMODSYKNNXEKG-UHFFFAOYSA-N 326.404 1.080 0 1 EDAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@]2(O)CO[C@@H]3OCC[C@@H]1[C@H]32 2356506419 KPWKPPYUQLHPDZ-QYKUSJBESA-N 332.352 1.461 0 1 EDAF C[C@@H]1c2c(c(C=O)cn2C)[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O 2356793526 HIODDSQIKRMOBZ-LSJOCFKGSA-N 327.344 1.140 0 1 EDAF COC1=CC[C@]23CCN(C)[C@@]24C[C@H](O[C@@]14O)c1ccc(OC)c(O)c13 49112017 MLEYOIRGICHLGN-PZGXJPJSSA-N 345.395 1.811 0 1 EDAF biogenic,in-vivo S=C(SCSC(=S)N1CCOCC1)N1CCOCC1 45254561 WVWZJELGNOHTHA-UHFFFAOYSA-N 338.545 1.645 0 1 EDAF C[C@H]1CC(=O)NN=C1c1ccc(OCC(=O)N2CCCCC2)cc1 49034101 RLWBIZCIXGIKJB-ZDUSSCGKSA-N 329.400 1.938 0 1 EDAF CC[C@H](C)c1nc2nc(N(C[C@H](C)O)C[C@H](C)O)ccc2nc1O 299884524 TYKQMFXRADCCQE-SRVKXCTJSA-N 334.420 1.812 0 1 EDAF COc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1C 587204737 SHYSROAZXHQBFY-ZDUSSCGKSA-N 332.404 1.959 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cn3cccnc3n1)NCC2 962934137 VASAFDBWEUKRMK-IBGZPJMESA-N 335.411 1.840 0 1 EDAF NS(=O)(=O)NCC1CCN(c2cc(-c3ccccc3)ncn2)CC1 1772655577 PSJLUPZOVZTPPT-UHFFFAOYSA-N 347.444 1.153 0 1 EDAF O=C1CN(O)C(c2ccccc2)=c2cc(Br)ccc2=N1 13118184 FQKPLPMFWKFKKP-UHFFFAOYSA-N 331.169 1.457 0 3 EDAF CN(C(=O)C12[C@H]3C4C5[C@@H]([C@@H]41)C2(C(=O)C12C4C6C7C4C1C7C62)[C@H]53)C(C)(C)C 17210909 KNSWQKCIZCNLFC-PVWAWCQZSA-N 347.458 1.918 0 1 EDAF CCOc1cc(CNC(=O)CC)ccc1OC[C@@H](O)CNC(C)C 169335441 WNCLGHRGHQMDAH-HNNXBMFYSA-N 338.448 1.849 0 1 EDAF CC1CCN(S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)CC1 218548 ANQWGPSZKAIJLY-UHFFFAOYSA-N 331.482 1.200 0 1 EDAF Cc1c(Sc2ccc(F)cc2)n(COCCO)c(=O)[nH]c1=O 6520137 QRXISDLQGURSFL-UHFFFAOYSA-N 326.349 1.102 0 1 EDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NS(=O)(=O)c1ccccc1 2356286974 UZZZESHBNQLBTB-XLAORIBOSA-N 347.436 1.551 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccncc2)[C@@H]1O)Nc1ccccc1 2356287923 SEELGWZNYHCZKQ-ULQDDVLXSA-N 342.399 1.121 0 1 EDAF CS(=O)(=O)c1nnc(NC(=O)c2ccnc3ccccc23)s1 103293611 VOKGXYGZVIZHQH-UHFFFAOYSA-N 334.382 1.742 0 1 EDAF CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cnccn1)[C@@H](O)C(C)(C)O2 26735353 KLVRLMUZFVRPQR-JKSUJKDBSA-N 341.367 1.682 0 1 EDAF CCCC(=O)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 22472639 XEHQXWMQGWJZCQ-CAPFRKAQSA-N 343.427 1.983 0 1 EDAF O=C(NCCN1CCOCC1)[C@@H]1C[C@H](CCc2ccccc2)CCN1 1911574504 YQSGRDPBXKGAPX-MOPGFXCFSA-N 345.487 1.436 0 1 EDAF N=c1nc(-c2cc(O[C@@H]3CCCOC3)c3c(=N)[nH][nH]c3c2)cc[nH]1 1911584586 HIBVNXQKXZTJTP-SNVBAGLBSA-N 326.360 1.403 0 1 EDAF CC(C)N1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCS1(=O)=O 43205872 QZQUFRFHOLWVPX-ZDUSSCGKSA-N 348.827 1.908 0 1 EDAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)NCCOC 25428240 NLLZCNNGGBPTIP-HUUCEWRRSA-N 333.432 1.723 0 1 EDAF biogenic CC(C)CCN1CC[C@]2(CNS(=O)(=O)c3cccnc3O2)C1 299849858 GCOCYLMWAVPTBP-HNNXBMFYSA-N 325.434 1.243 0 1 EDAF CCS(=O)(=O)NCCCc1nc2ccc(Br)nc2[nH]1 586942506 NENKODKACLADRV-UHFFFAOYSA-N 347.238 1.592 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(C)c(OC)cc3[nH]2)n(C)c1 586947659 YNSLCLQLSRMHTQ-UHFFFAOYSA-N 334.401 1.794 0 1 EDAF COc1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2n1 586929481 VZWRYCJPFTWRPO-UHFFFAOYSA-N 333.373 1.182 0 1 EDAF O=c1c2c(nc(O)n1O)S[C@H]1CN(Cc3ccccc3)CC[C@H]21 1857536963 YWQBEMXVRQTNOY-RYUDHWBXSA-N 331.397 1.650 0 1 EDAF COC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2109826 YPQBTQYKPYMKFG-XTZNXHDOSA-N 341.367 1.765 0 1 EDAF biogenic O[C@@H]1[C@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1 2356384687 WFGXJAWTSAQXOP-LJIZCISZSA-N 335.791 1.352 0 1 EDAF CCN(CC)S(=O)(=O)N1CCC[C@H](C(=O)NCCC(C)C)C1 4149088 OTMUGJUEIQSTJZ-AWEZNQCLSA-N 333.498 1.447 0 1 EDAF Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCOCC4)c3c2c1 4961741 SOFMNOIUCSREPB-UHFFFAOYSA-N 327.340 1.310 0 1 EDAF CCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O 8608885 RSJANZHZRXMQJZ-UHFFFAOYSA-N 326.400 1.987 0 1 EDAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccn1 20574823 KJIATKLZZVJFGT-UHFFFAOYSA-N 337.401 1.682 0 1 EDAF CC(C)Cc1ccc([C@H](C)C(=O)OCCS(=O)(=O)NO)cc1 66113501 NHAFPIODNRDSPX-LBPRGKRZSA-N 329.418 1.840 0 1 EDAF COc1cc2c(cc1OC)[C]1C=c3cc4c(cc3=CN1CC2)OCO4 2356809512 SKTWMJKWIZTDAI-UHFFFAOYSA-N 336.367 1.403 0 1 EDAF COCCN1C(=O)CC[C@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 199396890 RKZVYXARWNNEII-QGZVFWFLSA-N 334.372 1.424 0 3 EDAF COc1cccc(-c2nc(N3CCOCC3)c3cnn(C)c3n2)c1 87613150 IKQKJPRFOXBUKO-UHFFFAOYSA-N 325.372 1.876 0 1 EDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](OC)N(C[C@H]2O)[C@H]3C1)OCO5 238743343 UTDHPQRGDUUFNN-VVRBALCJSA-N 331.368 1.332 0 1 EDAF CN(c1ncccc1CNc1ncnc2[nH]ccc12)S(C)(=O)=O 95593063 PCYSSBDVKUPKCJ-UHFFFAOYSA-N 332.389 1.361 0 1 EDAF C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 251604969 BVTGEMDEGYHAAO-IHFPKREYSA-N 330.428 1.879 0 3 EDAF COc1cc2c(cc1O)[C@H]1C=c3ccc(OC)c(OC)c3=CN1CC2 31949176 BQLXRTQKAXWVDP-MRXNPFEDSA-N 339.391 1.550 0 1 EDAF biogenic NS(=O)(=O)c1cccc2nc(CC(=O)OCc3ccccc3)[nH]c12 587782472 LKFAIJJFWICRCI-UHFFFAOYSA-N 345.380 1.496 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN=CNC2=O)N1 587795925 PEJQHZRJXVRSTL-UHLUBPPHSA-N 326.169 1.476 0 1 EDAF CS(=O)(=O)c1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 586925890 KTBOJCNKSHHSSO-UHFFFAOYSA-N 343.364 1.964 0 1 EDAF CC1(C)Oc2ccc(C3=NCCN3)cc2[C@H](N2CCCC2=O)[C@@H]1O 27556691 ROASKEMGCFJFTO-HOTGVXAUSA-N 329.400 1.232 0 1 EDAF COCCN1C(=O)CO[C@@H]2CN(Cc3c[nH]c4ccccc34)C[C@H]21 2356286336 KRVZBTMUOYAOGC-IAGOWNOFSA-N 329.400 1.226 0 1 EDAF COC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O 2356296019 ZSYCJFZCIJNTNO-DEQVHRJGSA-N 335.322 1.432 0 1 EDAF O=C(O)Cc1ccc2c(c1)C[C@H](CNS(=O)(=O)c1cccnc1)C2 27330261 RACHNJANFRRGQE-CYBMUJFWSA-N 346.408 1.402 0 1 EDAF CCOc1ccccc1C(=O)N1CC(=O)N(C2CCC2)C[C@H](O)C1 105849702 WEPAEKJIZHQRAL-CQSZACIVSA-N 332.400 1.283 0 1 EDAF CN1C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](C1)N2S(C)(=O)=O 100083865 GSJRLYQYEUFAQZ-CLLJXQQHSA-N 345.262 1.491 0 1 EDAF COc1cccc2c1N[C@@H](O)[C@@H]1CC(C=CC(=O)N(C)C)=CN1C2=O 2356391012 OQMYRVPMCIOFHL-GUYCJALGSA-N 343.383 1.182 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)CO)ncc23)ccn1 219746113 WSAUZXUVJAFKDV-SNVBAGLBSA-N 326.360 1.831 0 1 EDAF CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1 84705125 YKJGGEMOMSRCDT-UHFFFAOYSA-N 346.416 1.450 0 1 EDAF Cc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1 96940241 IJMXBTRCOPBDDX-UHFFFAOYSA-N 337.426 1.716 0 1 EDAF O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2ccco2)C(=O)C1 98081956 ONJCPWDRSWTYIO-UHFFFAOYSA-N 337.335 1.772 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1 586892331 RVDWCCPEEDGRID-JGVFFNPUSA-N 337.076 1.083 0 1 EDAF COC(=O)c1c(-c2cnccn2)[nH]c2ccc(S(C)(=O)=O)cc12 587650624 AJIOMMDKHKGXSE-UHFFFAOYSA-N 331.353 1.815 0 1 EDAF CCCn1nccc1NC(=O)CN1CCC[C@@H]1Cn1nc(C)nc1C 69511115 SJZOICKKCMVPHN-OAHLLOKOSA-N 345.451 1.605 0 1 EDAF COc1cc(OC)c(CN[C@@H](CCC(=O)O)C(=O)O)c(OC)c1 1772618235 ROIIFEYDGXSDTI-NSHDSACASA-N 327.333 1.120 0 1 EDAF NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccc(N)cc3O2)c1F 1772612486 HRFJDXOYJXTOHD-VIFPVBQESA-N 336.294 1.865 0 1 EDAF CN(C)CCN1CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC1=O 15673016 BCDZUHDILFAVTO-ROUUACIJSA-N 343.471 1.949 0 1 EDAF biogenic N[C@H]1CN(c2ccn3cnnc3n2)CC[C@H]1c1cc(F)c(F)cc1F 169702816 BVGLFSCRZQKKNX-XPTSAGLGSA-N 348.332 1.863 0 1 EDAF O=C(c1cnn(-c2nc(=O)c3cccn3[nH]2)c1)N1CCC2(CC1)CC2 1857575593 NOGJLJRPBPSZKZ-UHFFFAOYSA-N 338.371 1.225 0 1 EDAF Cn1cc(-c2ccc3[nH]nc(C(=O)N[C@@H]4CCN(C#N)C4)c3c2)cn1 1857602356 GLKFHDRMTXTYJF-CYBMUJFWSA-N 335.371 1.249 0 1 EDAF Cc1c(C(=O)NC2CC(F)(F)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857605192 QICSWUQHYWQIKL-UHFFFAOYSA-N 348.313 1.044 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCC(=O)N1CCc2ccccc21 4731019 KJKWEGCZPLURTC-DACLVMHWSA-N 336.391 1.773 0 1 EDAF CCOC(=O)c1cnc2nc(NCc3cccc(OC)c3)nn2c1O 6844430 XOMFDEDVURFPFN-UHFFFAOYSA-N 343.343 1.627 0 1 EDAF CC(=O)N1CCOc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21 20488213 YQUSBRYXKBUDHO-GFCCVEGCSA-N 338.429 1.995 0 1 EDAF Oc1ccc2cc1-c1cc(ccc1O)C[C@H](O)[C@@H](O)C[C@@H](O)CC2 2356402715 OBZRBUWABURSJK-AGRHKRQWSA-N 330.380 1.726 0 1 EDAF N[C@H](Cc1nc2ccc(Cl)cc2cc1CP(=O)(O)O)C(=O)O 29346713 PIJOGPBONVNOLW-SNVBAGLBSA-N 344.691 1.520 0 1 EDAF CC(=O)O[C@@]12C=C(C)[C@H](O)CCC3=C[C@@H](OC3=O)C1=C(C)C(=O)O2 2356451533 JFKTTXPKRUUKKO-PBFPGSCMSA-N 334.324 1.072 0 1 EDAF CC(=O)[C@@]12C(=O)N[C@@H](C1=O)C1=CNc3cccc4c3[C@H]1[C@@H](C4)C2(C)C 2356634901 NXZRXKFLZZAYRA-AOEPVMTBSA-N 336.391 1.935 0 1 EDAF CC1=c2cc3c(cc2=CN2CCc4cc5c(cc4[C@@H]12)OCO5)OCO3 2356852589 QRFSHNGNOYOQIJ-HXUWFJFHSA-N 335.359 1.666 0 1 EDAF CC(=O)O[C@@H]1C=C[C@]23c4cc5c(cc4CO[C@H]2CN[C@H]3C1)OCO5 2356871746 YKWUSKRMMAGNOF-PBZHRCKQSA-N 329.352 1.415 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCC4CNC4)ncc23)ccn1 219769662 GGSSZWLEGCNKIF-UHFFFAOYSA-N 337.387 1.669 0 1 EDAF COC(=O)CNc1nc(N2CCC(N3CCCC3)CC2)ncc1C 82203802 PQEFGBMNZYKCKO-UHFFFAOYSA-N 333.436 1.435 0 1 EDAF CN1C(=O)NC[C@H]1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1 95565469 LANWUAYMZWWASX-JTQLQIEISA-N 335.713 1.999 0 1 EDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@H](CN(C)C(C)=O)O2 95664410 CUWKJLDQCMFRQN-GTNSWQLSSA-N 347.415 1.592 0 1 EDAF CCc1cnc(N)c(-c2nc(=Nc3ccc4nc(O)oc4c3)[nH]o2)n1 473159672 XNHXRXWRPAUHSX-UHFFFAOYSA-N 339.315 1.684 0 1 EDAF Cc1ccccc1C(=O)N1CCO[C@@H](c2ncc(CN(C)C)[nH]2)C1 299850405 CXLYCKMCCFTYPF-MRXNPFEDSA-N 328.416 1.993 0 1 EDAF Cc1nc(C(=O)N(C)C)c(N)c2c1C(=O)N(Cc1ccccc1)C2=O 653757866 QNFKDWQDNWMGSL-UHFFFAOYSA-N 338.367 1.470 0 1 EDAF COc1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cc1Cl 586930749 XHTDAZAVFSEXFY-UHFFFAOYSA-N 326.765 1.867 0 1 EDAF NS(=O)(=O)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586898794 OXELNCWNSJIKGO-UHFFFAOYSA-N 329.381 1.996 0 1 EDAF COC(=O)c1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1OC 587255656 VAZWGNCTSHCIFI-UHFFFAOYSA-N 331.328 1.363 0 1 EDAF CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C 13657102 CNEMTAKXQVXYAR-JTQLQIEISA-N 338.408 1.352 0 3 EDAF COC(=O)c1c(O)ccc2c1[C@]1(Cc3ccccc3C1=O)[C@H](O)O2 1663074 NYBWDQJIAPXAOO-MSOLQXFVSA-N 326.304 1.566 0 1 EDAF NC(=O)C1CCN(C(=O)c2noc3c2CCc2sccc2-3)CC1 9642591 FPRNDSYEYBMXHU-UHFFFAOYSA-N 331.397 1.839 0 1 EDAF CC(C)COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 101926984 VJZIHLZSWKYKRS-PYOGLGTISA-N 335.400 1.147 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@](C)(O)CO)CO)C[C@H](O)[C@]21C 2356539923 GIAJQQXGPSGSCL-DSFXBTAQSA-N 336.472 1.884 0 1 EDAF CO[C@H]1[C@H]2[C@H](O)O[C@]3([C@@H](OC(C)=O)CC(C)=C[C@H]1O)[C@@H]2CC3(C)C 2356720551 CPXYSVMVVCTVMY-XGSOADPDSA-N 340.416 1.394 0 1 EDAF CC1(C)O[C@H]2C=C[C@@H](NCc3c[nH]c4nc(N)nc(S)c34)[C@H]2O1 29463886 WTHWBWPROVKKDZ-WCABBAIRSA-N 333.417 1.377 0 1 EDAF COC(=O)[C@@H](NC(=O)c1cnc2cc(C)ccc2c1Cl)[C@@H](C)O 40861823 MMPXXAZNOGPCIJ-OTYXRUKQSA-N 336.775 1.849 0 1 EDAF O=C1COc2c(cc(O)cc2[C@H](O)CNCCc2ccc(F)cc2)N1 1911578194 YWNLRANHTNJCNA-MRXNPFEDSA-N 346.358 1.728 0 1 EDAF CCN1CC[C@@]2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C 95359797 FOUJMYPTVAQOSG-KRWDZBQOSA-N 349.504 1.722 0 1 EDAF O=C1C=C[C@@H](C(=O)NC[C@H]2CC[C@@H](COc3ccccc3)CC2)NN1 253666527 CCHUVJZMVLNTJT-UXLLHSPISA-N 343.427 1.547 0 1 EDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587963064 LHQBZYRZLASBHD-GHMZBOCLSA-N 335.429 1.971 0 1 EDAF CCCn1nccc1NC(=O)CN1CCc2cnc(CC)nc2C1 70021919 ZWADKMCQKCPTDJ-UHFFFAOYSA-N 328.420 1.642 0 1 EDAF C[C@H]1CN(c2cc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)cn2)C[C@@H](C)O1 1857589436 ODHVPYGBIHZJLO-FRRDWIJNSA-N 347.394 1.119 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1O 2502676 ZDCDOZFPRHZADM-AGCIHXOGSA-N 341.367 1.321 0 1 EDAF CCOC(=O)[C@H](C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O 4139897 OJHSWYYMTHHANY-VIFPVBQESA-N 331.307 1.240 0 3 EDAF CCCCNS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O 28225631 XFCNITYVNMIFDK-NSHDSACASA-N 345.808 1.299 0 1 EDAF Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NS(C)(=O)=O)C1 8623881 STQFUPOGSFVACK-ZIAGYGMSSA-N 332.429 1.845 0 1 EDAF biogenic O=C(O)CC=CC[C@@H]1[C@@H](O)CC(=O)[C@H]1CCC(=O)CCC(=O)O 2356527994 QRKPLLLQZJCOLR-AVGNSLFASA-N 326.345 1.188 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@H](O)CO[C@H]1O2 2356587280 GACWFTLPANAFAK-CDFOONMJSA-N 330.292 1.124 0 1 EDAF COc1cc(=O)oc(C)c1C(=O)C[C@H](C)SC[C@@H](O)C(=O)O 2356813024 CCLCLVVAVVAADP-OIBJUYFYSA-N 330.358 1.097 0 1 EDAF COc1cccc(N2C(=O)[C@H]3CN(C(=O)NC(C)C)CCN3C2=O)c1 8295668 JXBBOXPWJFSOQM-CQSZACIVSA-N 346.387 1.266 0 1 EDAF biogenic Clc1ccc2c(NC3=N[C@]4(CO3)CN3CCC4CC3)ncnn12 210863450 XTBJFQBZMIIWEY-HNNXBMFYSA-N 332.795 1.645 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(NCCC(C)C)n2)CC1 82203377 QBDFNWPJANJLBH-UHFFFAOYSA-N 349.479 1.928 0 1 EDAF CSCC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]2C1 25430436 MRSCHYYERFUBQC-GXTWGEPZSA-N 347.440 1.586 0 1 EDAF biogenic CCO[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1ccccc1 96069912 IDMBYGYWVSIDOV-HOTGVXAUSA-N 349.456 1.831 0 1 EDAF O=C(Nc1nn[nH]n1)[C@H](c1ccccc1)[S@](=O)c1ccccc1 621478524 WXRXPYXZVZPSKS-ZAMGYDSWSA-N 327.369 1.687 0 1 EDAF O=C(c1ccno1)N1CCO[C@H]2C[C@H](COCc3ccccn3)C[C@H]21 299841921 BOJQBISVVHSZCF-UNEWFSDZSA-N 343.383 1.906 0 1 EDAF CC(=O)NCCSCC(=O)c1c(C)n(O)c2ccccc2[n+]1=O 653813307 MDWKPCJJIQZPKW-UHFFFAOYSA-O 336.393 1.154 0 1 EDAF O=c1cc(-c2ccc3c(c2)OCO3)nc2nc(-c3ccccn3)[nH]n12 653663979 UEGPBLAKXZDCTM-UHFFFAOYSA-N 333.307 1.875 0 1 EDAF COc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1OC 587204953 WBJNTKHLOMLLJQ-LBPRGKRZSA-N 348.403 1.659 0 1 EDAF COc1ccc(C)cc1C(=O)CCc1nc2c(O)nc(N)nc2[nH]1 587787991 UKNUKKMOXNLSNT-UHFFFAOYSA-N 327.344 1.773 0 1 EDAF Cc1ncnn1Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12 13862999 JZYABZUHNDTCLL-UHFFFAOYSA-N 326.143 1.471 0 1 EDAF CNC[C@@H](O)CN1CCc2c(cccc2NC(=O)c2ccccc2)C1 1857550802 VKISUMDCJYMHSN-QGZVFWFLSA-N 339.439 1.877 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 1857745535 VGYPIERRFRENJI-HYLIHCSXSA-N 342.395 1.283 0 1 EDAF COCCNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)CC1 61908852 RXEWQCKWUZAUGP-OAHLLOKOSA-N 336.407 1.760 0 3 EDAF O=C([C@@H]1C[C@H](N2CCN(c3ccccc3)CC2)CN1)N1CCSC1 28888997 KLAOSGPASHHPBZ-IRXDYDNUSA-N 346.500 1.072 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)[C@H](O)[C@@H](O)[C@@H]2O)CCC4=O 2356570783 VXOUYVMNDCJVSK-FXECBMLZSA-N 340.331 1.028 0 1 EDAF Cc1nnc2n1-c1ccc(Cl)cc1C(N1CCN(C)CC1)=NC2 27999419 QCHNSERQBMQZGT-UHFFFAOYSA-N 330.823 1.737 0 1 EDAF CNc1ccc(-c2cc(OC)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29318939 KGPPMBJWODSZGP-UHFFFAOYSA-N 325.332 1.564 0 1 EDAF COC(=O)[C@@H]1CC(=O)C=C(OC)[C@@]12Oc1cc(C)cc(O)c1C2=O 15200233 PFEHFUJOCNGJHU-BTDLBPIBSA-N 332.308 1.307 0 1 EDAF biogenic CC(C)CCN(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618014925 OHPQLYFWAPXZRO-GRDNDAEWSA-N 332.448 1.699 0 1 EDAF CCN1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 299842218 LYRWMMSWWVQLKK-OLZOCXBDSA-N 330.475 1.479 0 1 EDAF Nc1ncc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(O)n1 587253867 ROZCFYMROLCTOF-UHFFFAOYSA-N 331.645 1.722 0 1 EDAF CNS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587562528 DRQZASOYZCHENF-UHFFFAOYSA-N 332.341 1.011 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2c(N)ncnc2[nH]1)C[C@H]1CCCO1 587197138 JWPACHKLAQXBQD-SNVBAGLBSA-N 348.407 1.851 0 1 EDAF CC(=O)Nc1ccccc1OC[C@@H](O)CNCCc1ccc(O)cc1 169330927 USNATDLWMLDLIT-KRWDZBQOSA-N 344.411 1.923 0 1 EDAF CC[C@@H](CO)[C@H]1C[C@@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@H]31 169355019 WYDZMORYICOMBG-RPKQJDLASA-N 328.456 1.502 0 1 EDAF Cc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 413766 BHQJLJRQJXVCLZ-UHFFFAOYSA-N 343.412 1.758 0 3 EDAF CC=C[C@H](O)C[C@H](O)[C@@H](O)C=C[C@@H](O)CCCCCCCC(=O)O 2356329009 POZILVSYXIGOPV-QAETUUGQSA-N 344.448 1.768 0 1 EDAF O=C(c1ccco1)N1CCN(c2c3c(nc4nncn24)CCC3)CC1 6742990 BKLADYPUAXWGFP-UHFFFAOYSA-N 338.371 1.168 0 1 EDAF Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1 8581926 UUXPLQHZTQRNPY-UHFFFAOYSA-N 342.378 1.920 0 1 EDAF CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 58633017 QXPSLCODOUKVQZ-FVVUREQNSA-N 333.472 1.846 0 1 EDAF in-vitro COC(=O)c1ccc2c(c1)nc1n2[C@H](CNC2CCOCC2)COC1 2356298994 PIACLOSXUZIVDH-CQSZACIVSA-N 345.399 1.663 0 1 EDAF O=C(NC[C@@H]1COCc2nc3cc(F)ccc3n21)c1cnccn1 2356300464 WVFAYGOPVANZLV-LLVKDONJSA-N 327.319 1.467 0 1 EDAF O=C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)O)NOCc1ccccc1 27750339 SMCCUIFNXHOLDP-UONOGXRCSA-N 334.372 1.242 0 1 EDAF Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 29047936 FTYLDFCKUWPBJJ-UHFFFAOYSA-N 333.363 1.853 0 1 EDAF CN1CCN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CC1 64622534 NABFFHVYWIDUAY-UHFFFAOYSA-N 341.198 1.306 0 1 EDAF CO[C@H]1C=C2CCN(C)[C@H]2[C@H]2c3cc4c(cc3C(=O)O[C@H]12)OCO4 61968950 DITOENWBJBNZSL-YLFCFFPRSA-N 329.352 1.697 0 3 EDAF O=C(O)[C@@H]1C[C@@H]2C[C@H](c3ccc(-c4nnn[nH]4)cc3)CC[C@@H]2CN1 34633875 SXLQOFYKBAOYAZ-KBXIAJHMSA-N 327.388 1.813 0 1 EDAF COc1ccc(C(=O)N2CCn3c(nnc3C(=O)NC(C)C)C2)cc1 74376002 SHTMQJVMFOGTQI-UHFFFAOYSA-N 343.387 1.081 0 3 EDAF CCCCCc1ccc(-c2cn(-c3n[nH]c(C(N)=O)n3)nn2)cc1 40565034 VLGFGYSUKXVQDI-UHFFFAOYSA-N 325.376 1.884 0 1 EDAF CCOC(=O)Cc1nc2nc(N3C[C@@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82231521 UDVCGTFBJSRASI-TXEJJXNPSA-N 344.415 1.906 0 1 EDAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCC1 95866528 IJTKMLXRXDTJHN-KJWYOANISA-N 346.427 1.175 0 1 EDAF O=C(O)C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907733 VXRNUGHLEKMVAC-UFGOTCBOSA-N 344.314 1.470 0 1 EDAF O=C(CC1CC1)N[C@H]1CN(Cc2cccnc2)C[C@H]2CCCO[C@@H]12 299841811 QBJFLXKUKVKURU-ZIFCJYIRSA-N 329.444 1.977 0 1 EDAF COCC(=O)Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587563116 MDVFWLFFGBSION-UHFFFAOYSA-N 336.291 1.614 0 1 EDAF C[C@H](CN1CCOCC1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587654563 LRRVMRGJEBGWFK-LLVKDONJSA-N 335.791 1.658 0 1 EDAF CN(Cc1nc2ccnc(O)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169782 KPKUNCNWMVKAEO-UHFFFAOYSA-N 336.348 1.623 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(Cl)ncnc2[nH]1 586951725 WSKQYMNUWACCND-UHFFFAOYSA-N 344.809 1.810 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(OC)cc(OC)c2[nH]1 586943976 LOAMKHNYNKKLGJ-UHFFFAOYSA-N 327.406 1.452 0 1 EDAF Nc1nc(O)c2nc(-c3cnn4cccc(Br)c34)[nH]c2n1 587006347 HAIHHYJHPMCZIK-UHFFFAOYSA-N 346.148 1.718 0 1 EDAF CCOC(=O)[C@@H]1[C@H]2C[C@]3(C[C@H]21)N[C@H](C(=O)O)Cc1cc(C)c(O)cc13 963551313 MWIGVIADCNKNAM-URMHMAPASA-N 345.395 1.714 0 1 EDAF CC(=O)NC(C)(C)C[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963547941 CHVJCYMZGOCHHT-UGSOOPFHSA-N 334.416 1.820 0 1 EDAF C[C@@H](NC(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13147443 OOCQXOJFFJJXLF-BJUWDHJGSA-N 326.356 1.356 0 1 EDAF O=C1N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N[C@H]1Cc1ccc(O)cc1 1857573664 BWLHGYWAFIMGJI-GJZGRUSLSA-N 344.342 1.005 0 1 EDAF Cc1cc2c(c(O)n1)C(=O)O[C@H]2[C@]1(O)C(=O)N(C)c2ccccc21 1857767254 IPDUNAZTKMOUNU-DYVFJYSZSA-N 326.308 1.171 0 1 EDAF COCCCN1CC(=O)N2[C@@H](C)c3[nH]c4ccccc4c3C[C@@H]2C1=O 6417007 GSWMHTQLIYNGRJ-BLLLJJGKSA-N 341.411 1.861 0 1 EDAF biogenic CN(C)CCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O 73224912 NXESMBZHQNZOSQ-UHFFFAOYSA-N 327.384 1.402 0 1 EDAF COC[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O 49784307 KNNNAWROZODOGY-KRWDZBQOSA-N 332.375 1.995 0 1 EDAF CC(=O)O[C@H]1C=C[C@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5 40892814 NWAYYOQRSAEORM-GYIHYUDTSA-N 329.352 1.103 0 1 EDAF Cc1c(CCC(=O)N2CCN(C)CC2)c(=O)oc2cc(O)cc(O)c12 96914062 LUCWFJDWPZCKDW-UHFFFAOYSA-N 346.383 1.219 0 1 EDAF C[C@@H]1C[C@H]2CC(NC(=O)C(=O)O)=C3CCCN4CCC[C@@]2(O)[C@]34C1 238758268 JTJYZGTVZHYAHW-BVNNNZQISA-N 334.416 1.251 0 1 EDAF COCCN1CCO[C@H]2CN(C(=O)COc3ccc(C)cc3)C[C@@H]2C1 299843329 QUMZFHSMSVJTBE-WMZOPIPTSA-N 348.443 1.179 0 1 EDAF NS(=O)(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587960269 YBCJXJPUNLLCKV-UHFFFAOYSA-N 345.380 1.428 0 1 EDAF COC(=O)CC1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443342 OWVNSSUPYNCJOM-LLVKDONJSA-N 334.324 1.308 0 1 EDAF CC(C)NC[C@@H](O)COc1ccccc1OC[C@H](O)CNC(C)C 169332725 TZHNGSBHFRGRNZ-HZPDHXFCSA-N 340.464 1.162 0 1 EDAF Cc1cn(C2CCN(Cc3cccc(C(=O)O)n3)CC2)c(=O)nc1O 1772593634 VWWDWDKJJSOQCG-UHFFFAOYSA-N 344.371 1.188 0 1 EDAF COc1cc(Nc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC 5853478 ZGISSIGZMRAJDI-UHFFFAOYSA-N 342.359 1.959 0 1 EDAF CCCCN1C(=O)c2ccccc2[C@@H](CC(=O)NC(=O)OC)C1=O 13601382 QYCCNVXYJCPAOO-CYBMUJFWSA-N 332.356 1.825 0 1 EDAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)no1 201441 HXKKDGWPTFAINJ-UHFFFAOYSA-N 333.369 1.887 0 3 EDAF O=C1NC(=O)[C@@](CSCCO)(CSCc2ccccc2)N1 6580382 GNMOADKUOBAUPU-CQSZACIVSA-N 326.443 1.224 0 1 EDAF COc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 100649567 MFPRMDCTJHHTCT-QWRGUYRKSA-N 331.372 1.948 0 1 EDAF NS(=O)(=O)c1ccc(CCC(=O)c2cccc(C(=O)O)n2)cc1 27520696 HNVDWFGUHHZWJL-UHFFFAOYSA-N 334.353 1.243 0 1 EDAF CCCCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC(C)C)nn1 2356301837 YVYVSWNXKRHBEX-HYVNUMGLSA-N 333.480 1.856 0 1 EDAF c1cncc(OC[C@@H]2CNCCN2c2nc3ncccc3s2)c1 114592247 ANPUKECNYAXUBD-LBPRGKRZSA-N 327.413 1.944 0 1 EDAF O=C1CN2Cc3cc(OCCCC(=O)N4CCCC4)ccc3N=C2N1 26851141 NZJOUQBVXMXDIT-UHFFFAOYSA-N 342.399 1.401 0 1 EDAF CCCCC[C@H](O)C=C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1CC=CCC(=O)O 2356732006 RJHNVFKNIJQTQF-IWSXDTNSSA-N 342.432 1.989 0 1 EDAF C[C@@H]1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O 61921382 DUVSKMQVHZJLJB-ZETCQYMHSA-N 328.278 1.863 0 3 EDAF O=C(NC[C@H]1OC[C@@H]2CCN(C3CCOCC3)C[C@H]12)c1ccncc1 96185505 FZHKJOXLIBTINX-RYQLBKOJSA-N 345.443 1.327 0 1 EDAF CN1CCN(c2nc(N)nc3c2[S@](=O)c2ccc(Cl)cc2-3)CC1 254119840 KOIPYPFQFQBSMR-HSZRJFAPSA-N 349.847 1.611 0 1 EDAF CCOC(=O)CC(=O)[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963033889 VMCOPQWNFNANAX-ADLMAVQZSA-N 330.384 1.477 0 1 EDAF CCOC(=O)[C@H]1[C@@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3 5905519 RPEILDMSBKWTGO-YKTARERQSA-N 327.380 1.574 0 1 EDAF O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1)NC1CCCCC1 12057989 MCHVRJUNVPYNRC-QGZVFWFLSA-N 329.444 1.826 0 3 EDAF O=C1[C@H]2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 13760033 UNCFXAXRACPPRL-OAHLLOKOSA-N 348.834 1.846 0 1 EDAF CC1=N[C@@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(\O)OC[C@@H]1CCCO1 104046143 GLZPFEMHWPQHCC-UPRLMQLFSA-N 345.351 1.199 0 1 EDAF CO[C@@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@@]2(O)[C@]31COC(=O)c1ccccc1 2356437082 GHLQXVJMYVGPCU-CUWKQTPXSA-N 332.352 1.315 0 1 EDAF CC(=O)N1C2(C=C[C@]1(C)C(=O)NCCN1CCOCC1)CCCCC2 33913744 FHAHRMDQQVBBJV-GOSISDBHSA-N 349.475 1.315 0 1 EDAF O=C(NCCCCNCCCNC(=O)c1ccc[nH]1)c1ccc[nH]1 38961514 NGIPXTLWRWKMHG-UHFFFAOYSA-N 331.420 1.263 0 1 EDAF Cc1ccc(C(=O)N2CCn3c(nnc3C(=O)NC(C)C)C2)cc1F 74376013 UOZTZYRWXAUVTI-UHFFFAOYSA-N 345.378 1.520 0 3 EDAF CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C)CC1 95599263 XNSLHBUWFHCUBM-AWEZNQCLSA-N 344.419 1.132 0 3 EDAF O=C(CN1CCC[C@H]1C(=O)N1CC[C@H](F)C1)N1CCCCCC1 96177614 QYLOQIVKCMQVOP-GJZGRUSLSA-N 325.428 1.424 0 1 EDAF CCOC(=O)CCOCCCOCCc1nc2ccnc(O)c2[nH]1 587568840 NUSSJXMPDSZRQC-UHFFFAOYSA-N 337.376 1.583 0 1 EDAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3c[nH]c(=N)[nH]c-3n2)cc1 587244916 PHTLPKGQLVWSIU-UHFFFAOYSA-N 349.354 1.857 0 1 EDAF O=C1Cc2c3c(n(-c4ccnc(Br)c4)c2O1)OC(=O)C3 587940893 QFUOXLSDJLRLOC-UHFFFAOYSA-N 335.113 1.558 0 1 EDAF Cc1ccc2c(c1)CN(C(=O)[C@@H]1CN[C@H](C(=O)N3CCCC3)C1)C2 14949299 HCXINLXJMLYDLZ-RDJZCZTQSA-N 327.428 1.438 0 1 EDAF CCc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169294566 LWDAHNBEEPVMJF-SOKAGKCESA-N 343.379 1.928 0 1 EDAF Cc1ccoc1C1=NNC(=CN2CCC[C@H](Cn3cncn3)C2)O1 1857607743 OCUCKHTYWABZII-ZDUSSCGKSA-N 328.376 1.672 0 1 EDAF CC(=O)N[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)COC1=O 254093588 AINZSMIJPNBGRE-CVEARBPZSA-N 330.384 1.632 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1 2502674 DHFHJLRUFGWPSJ-IKARSPCKSA-N 325.368 1.615 0 1 EDAF C[C@@]12C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@@H]1C(=O)NC1CC1)O2 4142121 HXKGNBCWSGTZND-WOUAJJJCSA-N 338.407 1.637 0 1 EDAF CO[P@](=O)(CC[C@@H](N)C(=O)O)Oc1ccc(CC(=O)O)cc1 113013415 VMSMGPBEDMQSBC-RKFFSXRUSA-N 331.261 1.334 0 1 EDAF CC=C(C)C(=O)OCC1=CCN2CC[C@H](OC(=O)C=C(C)CO)[C@@H]12 2356522387 GAQBTEYEZLKELC-DOTOQJQBSA-N 335.400 1.361 0 1 EDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1ccc(N(C)C)cc1 71341379 IGIUNEWJHAMHGJ-YJBOKZPZSA-N 331.368 1.857 0 1 EDAF CC[C@H](C)c1nc2nc(N(C[C@@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231435 TYKQMFXRADCCQE-QJPTWQEYSA-N 334.420 1.400 0 1 EDAF O=C(c1ccc(CO)cc1)c1ccn(-c2ccc3c(c2)B(O)OC3)c1 221694764 PEGUEJQNHDBEFY-UHFFFAOYSA-N 333.152 1.418 0 1 EDAF CO[C@@H](C)C(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 143664953 RAXMIPQLYQKWTP-SCLBCKFNSA-N 343.431 1.954 0 1 EDAF NS(=O)(=O)CCn1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660906 JNJMUYGTTDWOLZ-UHFFFAOYSA-N 347.371 1.491 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@@H](O)[C@@H](O)CO)N1 587831498 HTQFKCAMCXWCMG-IGCXTIMSSA-N 348.212 1.268 0 1 EDAF CCOc1ncccc1CNC(=O)Nc1cc2[nH]nc(N)c2cn1 1772657200 GYUKCQALKBLECO-UHFFFAOYSA-N 327.348 1.656 0 1 EDAF O=C1[C@@H]2CCCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 13760045 HVMNSDGRMOWMFI-INIZCTEOSA-N 346.406 1.722 0 1 EDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@@H](C)CN(C)C 770452 VBERWSUYMRWEBV-SCLBCKFNSA-N 333.432 1.892 0 1 EDAF COc1ccc(N[C@@H]2CCCN(C(=O)CCN3CCOCC3)C2)cc1 20782210 QCLAKUXEPMUMHM-QGZVFWFLSA-N 347.459 1.820 0 3 EDAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(N)n3)c(F)c2)C(=O)O1 28105357 QYYZNAWIXBAASH-NSHDSACASA-N 333.323 1.055 0 1 EDAF C[C@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCN1 29412809 KRNBQPLZRDWJOU-JTQLQIEISA-N 342.399 1.415 0 1 EDAF CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1 20234185 MHGGMUPXZHLTJF-UHFFFAOYSA-N 331.441 1.405 0 3 EDAF CCn1cc(C(=O)O)c(=O)c2cc(SC)c(N3CCNCC3)cc21 28766805 SOKBTVXJIOZALX-UHFFFAOYSA-N 347.440 1.851 0 1 EDAF CC1(C)COP(=O)(COCCn2cnc3c(N)ncnc32)OC1 29545318 SSCHJJPOTVBTCF-UHFFFAOYSA-N 341.308 1.649 0 1 EDAF COC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCCOCC1 38883839 NAMJVQYEUBYQBS-CYBMUJFWSA-N 339.388 1.347 0 1 EDAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219958235 NJSZAOQCCDFSCR-DZGCXMPZSA-N 348.436 1.424 0 1 EDAF in-vitro COc1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1 73295798 QNHOMNCDDVPXNW-UHFFFAOYSA-N 330.369 1.741 0 1 EDAF O=C(O)c1ccc[n+](CCNC(=O)c2cc(Br)c[nH]2)c1 45356608 GMLGYHVZJCTFGA-UHFFFAOYSA-O 339.169 1.193 0 1 EDAF COc1cncc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c12 586951678 UMIKGFUWITZQRS-UHFFFAOYSA-N 339.402 1.770 0 1 EDAF COC(=O)CC[C@@H](C(=O)OC)N1C(=S)c2ccccc2C1=S 13529737 YEDUWORXEBLSPE-NSHDSACASA-N 337.422 1.848 0 1 EDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2SC1 13740788 CQNPZZNQXQNFCS-NYXMJBRJSA-N 346.364 1.282 0 1 EDAF CSCCCNC(=O)C[C@H]1C(=O)NCCN1CCc1ccccc1 14959475 AJMUIXOCYCHLEJ-INIZCTEOSA-N 349.500 1.289 0 1 EDAF O=C1C[C@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@@H]2C[C@@H]6[C@@H]5[C@@H]43 169300186 XFSGWRONALENOC-OFNGPDCZSA-N 348.402 1.619 0 1 EDAF CC(=O)O[C@H]1N=C(c2ccccc2F)c2c(C)nn(C)c2N(C)C1=O 169335572 BCVSJIJWMPTONR-OAHLLOKOSA-N 344.346 1.571 0 1 EDAF N#CN1CCO[C@@H](C(=O)Nc2cc(-c3ccc(Cl)cc3)ncn2)C1 1857604144 GLHAUGRZKVRQSR-CQSZACIVSA-N 343.774 1.917 0 1 EDAF C[C@@H](N=c1nc(-c2cccc(N)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1)C1CC1 1857771600 PRARPIBZHWEZPY-GHMZBOCLSA-N 339.447 1.780 0 1 EDAF COC(=O)/C=C(\C(=O)OC)N1CCc2oc3ccccc3c(=O)c2C1 1857768419 CBHGZRUZTWJBPP-UKTHLTGXSA-N 343.335 1.381 0 1 EDAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCc1cccnc1 429326 AFCMLKINNMYQRW-UHFFFAOYSA-N 334.335 1.854 0 3 EDAF O=C1CO[C@@H]2CN(C3CCOCC3)C[C@@H]2N1Cc1ccc(F)cc1 2356412417 PHFHJSRKJNRHAU-DLBZAZTESA-N 334.391 1.416 0 1 EDAF COc1ccccc1CN1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1 3956305 DQLIXQYVHSOHLD-KRWDZBQOSA-N 338.473 1.943 0 1 EDAF COc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 4916620 ZHHCBPCHTJBFMH-OJXGSEEGSA-N 328.368 1.665 0 1 EDAF CN1CCN(Cc2ccccc2C(F)(F)F)[C@H](C2=NCCN2)C1 55906561 NFHUDUKXKIQQII-AWEZNQCLSA-N 326.366 1.823 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](NC)C3)nc21 29325033 SDUXFWBQJKQSLT-VIFPVBQESA-N 334.351 1.052 0 1 EDAF O[C@@H]1[C@@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356297614 WTFKJMXCRNGCMR-ITGHMWBKSA-N 329.347 1.076 0 1 EDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@@H]1O 2356574527 CNSRFUGWAUABGR-ZKXLYKBJSA-N 329.400 1.574 0 1 EDAF Cc1ncc(C(=O)NC[C@H]2CCN(Cc3cc(C)[nH]n3)C2)c(C)n1 67974169 DXIFSEIWRCZOCI-CQSZACIVSA-N 328.420 1.377 0 1 EDAF COc1c(CC=C(C)CCC(N)=O)c(O)c2c(c1CO)COC2=O 2356581905 PRKAMQKRPBLSND-UHFFFAOYSA-N 335.356 1.318 0 1 EDAF CO[C@H]1C[C@@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1 2356656843 ZUXFIJPHPBYOTL-GZMMTYOYSA-N 325.162 1.631 0 1 EDAF C[C@H](N)C(=O)N[C@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)O 27651632 OIWKDIKMWRKQDH-SUMWQHHRSA-N 326.396 1.737 0 1 EDAF N#CN1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 36380475 POVRZPHHFJTRMS-UHFFFAOYSA-N 333.335 1.929 0 3 EDAF C/C=C1\C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 39204317 HKODIGSRFALUTA-NSSDAFMOSA-N 335.400 1.193 0 1 EDAF CCCCc1nc2nc(N3CC[C@H](NC(C)=O)C3)ccc2[nH]c1=O 82231771 RHGVLGMVZKNGAK-LBPRGKRZSA-N 329.404 1.376 0 1 EDAF CC(=O)c1ccccc1OCc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] 299826361 HAAOPYNRBQHPEX-UHFFFAOYSA-N 326.352 1.196 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(CCO)c1C)[C@@H](C2)C3=O 587431162 ISKSXVOKSWVDLN-UGSOOPFHSA-N 328.368 1.990 0 1 EDAF O[C@@H]1CCN(C[C@H]2CC[C@@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772645079 FKHKOSJBNTWNIX-HZSPNIEDSA-N 340.431 1.946 0 1 EDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4C(=O)O[C@H]2CN(C)[C@H]3C1)OCO5 1633842 YEISBJOTHHFANE-ORTWKNBUSA-N 329.352 1.481 0 1 EDAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)C3CCC3)O2)no1 2356428047 VWGDTWALJZTXLC-IMJJTQAJSA-N 338.404 1.188 0 1 EDAF C[C@@]1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O 6499742 KWHBQKALEHKKIF-CQSZACIVSA-N 344.220 1.034 0 1 EDAF CCCSC1=N[C@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103007796 OQUXGKRUOORGCH-AGIUHOORSA-N 346.408 1.889 0 1 EDAF CO[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1ccc(CC(=O)O)cc1 113013412 VMSMGPBEDMQSBC-XFNZEKPQSA-N 331.261 1.334 0 1 EDAF CN1C(=O)c2ccc(C(F)(F)F)cc2[C@]2(CC(O)=NC2=O)C1=O 26172074 FLWCCDZCXRKBPP-ZDUSSCGKSA-N 326.230 1.442 0 1 EDAF COc1c(O)cc(O)c(C(=O)[C@H](CO)[C@@H](O)c2ccccc2)c1O 2356686913 XLOOFDFXCPOMLM-YGRLFVJLSA-N 334.324 1.337 0 1 EDAF NC(=O)c1noc(-c2cc(F)c(N3CCOCC3)c(F)c2F)n1 73280746 WXKLNJFLXYEQKO-UHFFFAOYSA-N 328.250 1.089 0 1 EDAF COc1cc(O)c2c(c1OC)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2=O 14436397 XFJMMACKKJLGRH-HUUCEWRRSA-N 348.307 1.498 0 1 EDAF biogenic N=C(N)c1cccc(OCCCCCOc2cccc(C(=N)N)n2)n1 42920466 HMRAGEGZGVMKBX-UHFFFAOYSA-N 342.403 1.673 0 1 EDAF C[C@H]1C[C@@H]([C@@H]2CC[C@]34O[C@H](CC[C@@]35C[C@@H](C)C(=O)O5)CN24)OC1=O 95912492 GRCVOPKGGZCLPF-VKVFFFDGSA-N 335.400 1.613 0 1 EDAF biogenic,in-vitro O=C1NCCOCn2nncc2CC[C@H]1Cc1ccc(Cl)cc1 95663500 RCFVKUOCURXQKM-ZDUSSCGKSA-N 334.807 1.827 0 1 EDAF O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(CO)nc4)ccc3N12 95584483 TXYISPOVHQZQKY-HOCLYGCPSA-N 328.324 1.319 0 1 EDAF C[C@]1(C(=O)O)CSC(c2ccc(OCCCC(=O)O)cc2O)=N1 473083441 NZDDFVZFKYIWKT-OAHLLOKOSA-N 339.369 1.973 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(Cl)c[nH]c-3n2)c1 586936521 QZHZBBOQFFTPGT-UHFFFAOYSA-N 340.796 1.640 0 1 EDAF O=S(=O)(NCc1nc2ncc[nH]c-2n1)c1ccc(F)c(F)c1F 587135465 BXXQZJZZCVYIOY-UHFFFAOYSA-N 343.290 1.200 0 1 EDAF O=C(O)c1cc(F)cc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966794 NQCUINQKGLKJKT-UHFFFAOYSA-N 336.304 1.894 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(O)cc2[nH]1 586957950 GEWSZFRSUUDWSQ-HNNXBMFYSA-N 333.369 1.737 0 1 EDAF CC(C)(C)[C@@]1(C[C@@H](N)C(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898954 NFLISWODMCUUCM-IGCXYCKISA-N 338.379 1.468 0 1 EDAF CC(C)OP(=O)(COCCn1ncc(N)nc1=O)OC(C)C 5963076 GGODGXPSEUYWPG-UHFFFAOYSA-N 334.313 1.238 0 1 EDAF Cc1ncc(CN[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)n1C 12306355 DISQUULHETZDRT-MRXNPFEDSA-N 330.407 1.801 0 1 EDAF Cn1cc(-c2nn(C[C@H]3CCCN(C#N)C3)c3ncnc(N)c23)cn1 1857767517 JIANLKMHKGKAQN-NSHDSACASA-N 337.391 1.002 0 1 EDAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)NCC(C)(C)CO)cc1 769874 ARYSSFIMVIVPMV-GOSISDBHSA-N 333.432 1.628 0 1 EDAF CC[C@@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@H]1O 3643229 CJDRUOGAGYHKKD-RKRHCWOSSA-N 326.440 1.555 0 1 EDAF C[C@@H]1O[C@H](n2ccc(=NC(=O)Cc3ccccc3)nc2O)CC[C@H]1O 2356323938 FXMRCYWHRBMORX-QEORTHHSSA-N 343.383 1.317 0 1 EDAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@H](O)[C@H]1O 2356286964 UTENFTHNWXFQEK-QMCVQRASSA-N 329.400 1.219 0 1 EDAF Cc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103250663 UCSAHRZFGUDEPF-XKVFNRALSA-N 347.396 1.080 0 1 EDAF O=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 28524256 OKOQVTWKOPFLQX-UHFFFAOYSA-N 331.331 1.943 0 1 EDAF O=C(NCCCc1ccccc1)c1c(O)n2ccsc2nc1=O 100560669 LPMXWTZUEIJPGK-UHFFFAOYSA-N 329.381 1.824 0 3 EDAF CN(C(=O)c1c(Cl)nc2n1CCS2(=O)=O)c1ccccc1 103195771 JYSOWGQLFNJWQZ-UHFFFAOYSA-N 325.777 1.600 0 1 EDAF O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCOCC1 28570326 LGOGPWFGCPSOGF-UHFFFAOYSA-N 349.390 1.986 0 1 EDAF CCOC(=O)CC(=O)N1CCS[C@@H]1COc1ccccc1O 27561945 RNFCHFMTTIGKJR-CQSZACIVSA-N 325.386 1.626 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCC(F)(F)CC3)[C@H]2O)c1 2356639006 ADSOZTZMXSPTHW-FQKPHLNHSA-N 343.374 1.385 0 1 EDAF CS(=O)(=O)N1C(=O)C[C@@H]2[C@@H]1CC[C@H]2C(=O)OCc1ccccc1 27518096 PAODFCRVKDRXIT-RDBSUJKOSA-N 337.397 1.317 0 1 EDAF COC(=O)/N=c1\[nH]c2ccc(C(=O)c3cc(CN)cs3)cc2[nH]1 27406105 XGSRCSPKGNSPMJ-UHFFFAOYSA-N 330.369 1.914 0 1 EDAF CCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@@H](CC)N2 82227991 SSZUULCNBRYARH-CYBMUJFWSA-N 344.415 1.942 0 1 EDAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O 82082000 MWQKCTYCCISJNN-ZDUSSCGKSA-N 332.312 1.909 0 1 EDAF COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1 299857996 FYXDSEPUYWENOR-AWEZNQCLSA-N 329.356 1.270 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1 587971106 TUHYUUYCTXMBTI-RNLVFQAGSA-N 330.218 1.960 0 1 EDAF COC(=O)[C@@H](C)Sc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1 5729971 ADYZYULMPDYIDH-MRVPVSSYSA-N 348.359 1.853 0 3 EDAF C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](C=CC1=O)[C@H]4O 254010648 HCCZDBLWIXYZAQ-MAGDDRAFSA-N 346.379 1.466 0 1 EDAF C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O 1618922 XFZWVVHQYZGKPH-NSHDSACASA-N 348.380 1.690 0 1 EDAF COc1ccc(-c2noc(C(=O)O)c2[C@H](C)NS(C)(=O)=O)cc1 2356437876 LTUTUVPSEGTBOK-QMMMGPOBSA-N 340.357 1.659 0 1 EDAF C[C@]1(C(=O)NCCOCCO)CON=C1c1ccc(Cl)cc1 2461225 QKCPNHCMPWRVRU-HNNXBMFYSA-N 326.780 1.206 0 1 EDAF CC(=O)NC[C@H]1CC(c2ccc(C3=CCN(C(C)=O)CC3)cc2)=NO1 3985826 GTQULBMUHWIQCZ-GOSISDBHSA-N 341.411 1.951 0 1 EDAF CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3C2)CC1 2356302095 LUEFDERFXSOCNN-ROUUACIJSA-N 343.427 1.114 0 1 EDAF CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccc2c(c1)no[n+]2[O-] 29219232 ULOCSHINBPSMFX-MLJWKTOOSA-N 346.299 1.944 0 1 EDAF O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356316815 RHBOXMGZFDARKS-KSTCHIGDSA-N 341.820 1.414 0 1 EDAF CO[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)C[C@]3(O)CO[C@@H](O1)[C@H]23 2356654285 ZRJKDRVMRNEAPD-VKFDCLLOSA-N 336.340 1.034 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCC3CCCCC3)C[C@H](O)[C@H]2CO)n1 2356658420 RNQLCDUUPDEFFL-OKYOBFRVSA-N 333.476 1.855 0 1 EDAF C[S@@](=O)c1ccc(C[C@@]2(O)c3ccccc3C3=NCCN32)cc1 28954079 GJUFSFYCNCEYEP-JPYJTQIMSA-N 326.421 1.888 0 1 EDAF COc1cc2cc3c(c(OC)c2c(O)c1C)C(=O)[C@@H](O)[C@](C)(O)C3 15256033 IERWVPRZMOYQRQ-QZTJIDSGSA-N 332.352 1.722 0 1 EDAF biogenic O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccncc1)CCN2 82204499 AVVMSTWISFRWFB-UHFFFAOYSA-N 339.355 1.084 0 1 EDAF COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1 84669521 OJQDPXLMKPLZFR-UHFFFAOYSA-N 337.357 1.922 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2CCO 195267462 ZRAGLNJSRSYZFF-JONQDZQNSA-N 333.384 1.230 0 1 EDAF CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccnc2)C1=O 84604219 BXZUOXMMUCNMGS-VQIMIIECSA-N 346.390 1.878 0 1 EDAF COc1ccc2c(c1OC)=CN1CCc3cc4c(cc3[C@H]1C=2)OCO4 31947485 DIKWKTWMLYICAA-MRXNPFEDSA-N 337.375 1.564 0 1 EDAF biogenic C[C@@H]1N[C@H](c2ncccn2)NC(=O)[C@H]1CC(=O)NC1CCCCCC1 618014460 QIHZSYZEFHLFCA-JDFRZJQESA-N 345.447 1.428 0 1 EDAF O=C(O)c1ccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)cc1 473084555 RNJKCENRKSJRLK-UHFFFAOYSA-N 333.311 1.813 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586886597 BYVVGAADCFYFGY-RXMQYKEDSA-N 339.220 1.990 0 1 EDAF C=C(C(=O)O)c1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O 587945582 LIQCFVPNPSTWSY-UHFFFAOYSA-N 330.275 1.911 0 1 EDAF CNC(=O)C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916259 CNRJPQLTZOQWCG-QFBILLFUSA-N 342.370 1.804 0 1 EDAF CCOC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)[C@]2(C)C1=N 5837755 UIBXAQXPAUVAON-QGZVFWFLSA-N 326.356 1.560 0 1 EDAF CCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 13452688 ACWUIUMJGZPODH-UHFFFAOYSA-N 328.380 1.665 0 1 EDAF CC[C@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1O 100406525 CJDRUOGAGYHKKD-QUMZYWFRSA-N 326.440 1.555 0 1 EDAF biogenic,in-vitro Cc1nccc(C[C@@H]2[C@H](NCc3ccc(F)cc3)C[C@@H](O)[C@H]2CO)n1 2356286776 ABPVDWJKBWGBII-INDMIFKZSA-N 345.418 1.614 0 1 EDAF CCc1cc(C2=NN3C(c4snnc4C)=NN[C@@H]3S2)nn1C 103202378 BQUZGERFOOQBEE-LBPRGKRZSA-N 334.434 1.101 0 1 EDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 2356296076 KDZMFYOULOCLSR-DZVNLGKHSA-N 331.416 1.698 0 1 EDAF Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1F 115070718 MTZINMSHNSOOIP-UHFFFAOYSA-N 346.362 1.235 0 1 EDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc3c(c2)OCO3)C1 61906079 ZHBMXOXUPOHQRF-GOSISDBHSA-N 348.399 1.420 0 3 EDAF COc1ccc2c(=O)c3c(n(C)c2c1OC)O[C@@H](C(C)(C)O)[C@@H]3O 2356519936 SRSGLQXGHZXIJZ-UKRRQHHQSA-N 335.356 1.121 0 1 EDAF CCCCC[C@H](O)C=C[C@@H]1O[C@H](O)C[C@@H](O)[C@@H]1CC=CCC(=O)O 2356732008 RJHNVFKNIJQTQF-RPUYLAQPSA-N 342.432 1.989 0 1 EDAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1[C@@H](C(=O)O)[C@H](C)O 2356834444 XFZOPOWLRZQJJJ-KNXALSJPSA-N 346.403 1.882 0 1 EDAF O[C@@H](CSc1nnnn1-c1ccccc1)CN1CCCCCC1 84672256 XEHSTNLSIWFKKJ-OAHLLOKOSA-N 333.461 1.991 0 1 EDAF O=C(Nc1ccc(-c2cnc(NCCO)nc2)cc1)[C@@H]1CCCCN1 299850227 QXWXNRXDHNRKIP-INIZCTEOSA-N 341.415 1.628 0 1 EDAF CC(=O)N1N=C(c2ccccc2)O[C@H]1C(=O)NCC(=O)OC(C)(C)C 299850199 BGRGMSVXYIDNCD-INIZCTEOSA-N 347.371 1.011 0 1 EDAF C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)CC(C)(C)C1=O 653782765 UTCAYVUTHJILKS-CQSZACIVSA-N 343.427 1.509 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C(N)=O)cc2[nH]1 587229511 BGMVSFRVMUEKQV-OLZOCXBDSA-N 344.415 1.698 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H](c2nc3c(N)ncnc3[nH]2)C(F)(F)C1 587131967 GZARPLCHQGZASR-SSDOTTSWSA-N 340.334 1.905 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@@H](C2C=CN(C)C=C2)O1 1772642231 BCJHOOXOLNBHDG-MRXNPFEDSA-N 333.413 1.947 0 1 EDAF COC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 13557589 NARFTINXSTWTEK-NSHDSACASA-N 332.356 1.958 0 1 EDAF CCCc1[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)nc1C(N)=O 13588041 HRYZWNHOAMXVCU-ZDUSSCGKSA-N 327.388 1.050 0 1 EDAF CC(C)CC(=O)NCCNC(=O)c1c(O)oc2ccccc2c1=O 15635796 PQZQXCQYADJBNO-UHFFFAOYSA-N 332.356 1.391 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)Nc2cccc(N)c2)C[C@H]2CC[C@H]1N2C 169372826 KRQVCQKDOFNAHI-APIJFGDWSA-N 333.388 1.842 0 1 EDAF O=c1[nH]n2c(=O)cc(-c3ccc4c(c3)CCO4)[nH]c2c1-c1ccccn1 204407032 YDVCYPHNNCOHRV-UHFFFAOYSA-N 346.346 1.980 0 1 EDAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2cn[nH]n2)c(F)c1 3821137 QNEOQUGEIALRQA-JTQLQIEISA-N 329.295 1.228 0 1 EDAF COc1ccc(-c2nnc3ccc(SCC(=O)O)nn23)cc1OC 4165199 DEWJRLODEVYNJE-UHFFFAOYSA-N 346.368 1.985 0 1 EDAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC[C@H]1CCCO1 20574894 YBEAVVJTRKXJSD-LLVKDONJSA-N 330.406 1.266 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@@H]1O 2356508893 UHZATJXCFWFCOD-IPYPFGDCSA-N 326.462 1.518 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@@H]3C[C@H](O)[C@]2(O)C1 2356646330 XYBJVFHKXYSHOJ-XTPURCKCSA-N 332.396 1.786 0 1 EDAF CCCC[C@@H](CC)CNC(=O)c1cccc(-n2ncc(=O)[nH]c2=O)c1 71333268 UIKNZDMPWUUABG-CYBMUJFWSA-N 344.415 1.867 0 1 EDAF COc1ccc([C@@H]2Oc3c(OC)c(O)cc(O)c3C(=O)[C@H]2O)cc1 14644076 KALYBGCOEHEKGT-CABCVRRESA-N 332.308 1.792 0 1 EDAF biogenic CC(=O)N1[C@H](CN(C)C(=O)C2CCC2)[C@@H](c2ccccc2)[C@@H]1CO 95895427 HZHPLACOGODRNN-FGTMMUONSA-N 330.428 1.620 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 653704607 LYTVLCJNYHXLKA-UHFFFAOYSA-N 330.365 1.538 0 1 EDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587236180 UFNPKSTVCIPISD-QWRGUYRKSA-N 325.372 1.168 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891322 PXAJHAQVHSLHOC-RQJHMYQMSA-N 341.192 1.091 0 1 EDAF Cc1cc2c(cc1O)[C@@H](c1cccc(OCCO)c1)N[C@H](C(=O)O)C2 963465268 AZDWYGUIDLUREC-FUHWJXTLSA-N 343.379 1.760 0 1 EDAF COC(=O)[C@H](C)[C@@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963235819 VPMPMUWLJKLWLD-WQFPPAFTSA-N 328.368 1.858 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@H](O)O[C@@H]1O2 13308642 PFQSKXVNBUHPIW-BOLZVWBWSA-N 330.292 1.471 0 1 EDAF endogenous,in-man O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCCO 1857618013 HKNRILUASQTNFG-QGZVFWFLSA-N 343.423 1.824 0 1 EDAF O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1Cc1ccccn1 101163420 SUCNDYAAHVQUHX-UHFFFAOYSA-N 347.334 1.834 0 1 EDAF CN1C[C@@H](NC(=O)Cc2ccccc2)C(=O)N1C(=O)c1ccccc1 26286032 FXZKEKAHAKDWTB-MRXNPFEDSA-N 337.379 1.243 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)c2c(-c3cccs3)noc2[C@H](C)O)C1 2356303046 KTVUPOVKBCSUDM-ONGXEEELSA-N 349.412 1.807 0 1 EDAF CCOC(=O)c1cc(Cn2c(=O)cc(C)c3c(C)nn(C)c32)on1 21921134 JIYSLSJFEXTQLA-UHFFFAOYSA-N 330.344 1.565 0 1 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@H]1O 2356587071 XJRFONVYVNYVOA-XOSAIJSUSA-N 347.802 1.067 0 1 EDAF C[C@](O)(CCO[P@@](=O)(O)OP(=O)(O)O)Cc1ccccc1 40592744 BEHOFABYFLFNCX-NSHDSACASA-N 340.205 1.597 0 1 EDAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)O)c1cccc(O)c1 45365873 MHJADGGYDVBPFB-STQMWFEESA-N 338.360 1.405 0 1 EDAF COc1cc([C@H]2Oc3cc(OC)c(O)cc3C(=O)[C@@H]2O)ccc1O 138300724 HFPYKCSIIPOAQC-DLBZAZTESA-N 332.308 1.792 0 1 EDAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCN)co2)cc1 82073044 BIVOPTLKUPBKFO-HNNXBMFYSA-N 343.383 1.757 0 1 EDAF CCCNC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)CC)C2 95794207 RPQIZYXBPKXSPF-DOTOQJQBSA-N 345.443 1.557 0 1 EDAF C[C@@](Cc1ccccc1)(NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O 96272473 MMCKDVRYGOZFPK-LPHOPBHVSA-N 325.412 1.159 0 1 EDAF COc1ccc(CNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1OC 95566224 NWTCURGQDXDCJF-UHFFFAOYSA-N 349.412 1.466 0 1 EDAF COc1cc(OC)c2c(C)c(C)[nH]c2c1C(=O)C(=O)N1CCOCC1 299871252 YEWZMUMLEKIFFF-UHFFFAOYSA-N 346.383 1.843 0 1 EDAF COc1ccccc1CNC(=O)Cc1ccc2c(O)nc(O)nc2n1 587555787 SDZWZSIGJUCNTK-UHFFFAOYSA-N 340.339 1.304 0 1 EDAF CCOC(=O)C(F)(F)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587369074 SYOHDUJUQFCLEB-SSDOTTSWSA-N 325.271 1.349 0 1 EDAF CCOC(=O)CC[C@@]1([C@H](C)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443072 SXDGPMILIIFJIH-PCJJGOFDSA-N 334.368 1.906 0 1 EDAF NC(=O)c1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587652556 UYJKVICMXFDHEV-UHFFFAOYSA-N 327.727 1.837 0 1 EDAF CN1CCc2cn(C)nc2[C@H]1c1ccc(F)c(N2CCOCC2)c1 963954820 LXTWRYWZUVFKMZ-GOSISDBHSA-N 330.407 1.973 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](CNC)C3)cc21 5848191 XCNQAVKDYDUMRV-NSHDSACASA-N 347.390 1.904 0 1 EDAF CCOC(=O)[C@H]1C(COC(=O)/C=C/c2ccco2)=NC(=O)N[C@H]1C 169691965 UMUJWZKQOJLGDI-RCUAZDOOSA-N 334.328 1.568 0 1 EDAF CN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1 1857548899 SKYOJTWERKMHII-CQSZACIVSA-N 327.363 1.854 0 1 EDAF Cc1c(C(=O)N2CCCCC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857618682 VIPRGSLECBMCOO-UHFFFAOYSA-N 326.360 1.143 0 1 EDAF COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCCO1 1379746 OZWJXKJMNCNUBK-ZFWWWQNUSA-N 347.415 1.987 0 3 EDAF CNC(=O)[C@@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)N1CCC1 2356304486 LFGVSQIFUIULLT-GDBMZVCRSA-N 331.416 1.179 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@@H]1O)c1ccccc1 2356287434 IXEQJQDSOYOIGU-JYJNAYRXSA-N 332.425 1.396 0 1 EDAF CCCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O 8603447 BGXVLJJPIVZXJE-UHFFFAOYSA-N 335.433 1.671 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc(N3C[C@H]4C[C@H]3CN4)c(F)cc2c1=O 100962183 AKLKDHLCSQCLFE-SCZZXKLOSA-N 344.346 1.119 0 1 EDAF N[C@H](CCC1=CN2C=CCC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 2356603893 OJUMAFDYWJDVPA-YIYPIFLZSA-N 333.388 1.358 0 1 EDAF CC=C(C)[C@H](O)[C@H](C)C=C[C@H](O)C[C@H](O)Cc1cc(O)cc(=O)o1 2356655878 OPFJLTUTGMXQDY-COJSNBRMSA-N 338.400 1.519 0 1 EDAF COc1ccc([C@@H]2Oc3c(OC)c(O)cc(O)c3C(=O)[C@@H]2O)cc1 14644071 KALYBGCOEHEKGT-GJZGRUSLSA-N 332.308 1.792 0 1 EDAF biogenic CCO[P@](=O)(O)COC[C@@H]1CC[C@H](N2CCC(=N)NC2=O)O1 40688964 XOPUDGZOGGYMOI-GXSJLCMTSA-N 335.297 1.080 0 1 EDAF O=C([C@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCCCC1 45339456 BKJXHTXGHDYMGI-OWCLPIDISA-N 330.384 1.151 0 1 EDAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)O)Cc1cc(F)c(F)cc1F 40836260 PXBZRHMVFSZVSS-PELKAZGASA-N 329.278 1.035 0 1 EDAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C 95855281 HCLZIYRXDXOJEK-ZQIUZPCESA-N 349.475 1.534 0 1 EDAF O=C1CC[C@H](C(=O)N=c2nc(-c3cccc(Cl)c3)[nH]s2)NN1 618013550 XHGCVYWDBYCKEI-SECBINFHSA-N 337.792 1.002 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccccc1 618015095 SYSNWEBZPHVPER-JCKWVBRZSA-N 338.411 1.511 0 1 EDAF C[C@@H](Oc1nc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1 473136895 UVAKITWUHZQGNR-NXEZZACHSA-N 343.412 1.995 0 1 EDAF CCCC(=O)N1CC[C@@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 473136034 NCIQRMKKGHHIDU-GFCCVEGCSA-N 329.360 1.612 0 1 EDAF CN[C@H](c1cccnc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587227237 XJAXFYVBRCWJMI-OAHLLOKOSA-N 345.428 1.517 0 1 EDAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)COCC1=O)CC2=O 587474497 FPKOYIIWMISSOH-SFHVURJKSA-N 347.367 1.454 0 1 EDAF O=S(=O)(NCc1nc2cccnc2[nH]1)c1ccc(F)c(F)c1F 587135479 CQQHILGSDOOOCM-UHFFFAOYSA-N 342.302 1.854 0 1 EDAF O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1 8108 HMELFROOXUXFER-BDXSIMOUSA-N 326.396 1.244 0 1 EDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1O 3628158 AKBSQCFRRYJKJD-DHPDLVEQSA-N 327.340 1.278 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@H]1C[C@@H](O)O[C@@H]1O2 4534075 PHYKMMVEUJESOM-VQPQQCAHSA-N 346.291 1.055 0 1 EDAF endogenous,in-man COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(C)CC1)=N2 101768866 XLBCGHWMYZWRDU-QHCPKHFHSA-N 338.433 1.409 0 1 EDAF CC(C)CSC[C@H]1O[C@H](n2cnc3c(N)nccc32)[C@@H](O)[C@@H]1O 22912967 XDBKDRRIZBSEDB-PBOSXPJTSA-N 338.433 1.022 0 1 EDAF c1cc2c(cc1NC1=NCCN1)Cc1ccc(NC3=NCCN3)cc1C2 29133789 FSGXKJNXWKVPBU-UHFFFAOYSA-N 346.438 1.924 0 1 EDAF O=C1COc2c(cc(O)cc2[C@H](O)CNCCc2ccccc2)N1 1911578868 UWARHQPUVXSMTQ-MRXNPFEDSA-N 328.368 1.589 0 1 EDAF Cc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)n1 142970019 BXWKLYQJQWEQOQ-UHFFFAOYSA-N 333.311 1.924 0 1 EDAF O=C([C@H]1CC[C@H]2[C@@H](CCN2Cc2nccs2)O1)N1CCCCO1 299842354 NCZHVTOKCFNFRX-BFHYXJOUSA-N 337.445 1.819 0 1 EDAF CC(C)CNC[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 653857054 WQCVTAYXCVGUSK-HUUCEWRRSA-N 342.376 1.731 0 1 EDAF Cc1c(Br)cnc2[nH]c(CCOCCOCCN)nc12 587246760 VWLBMXKKQXWYGW-UHFFFAOYSA-N 343.225 1.563 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(N3CCOCC3)nc1)O2 587399619 LCPLKCXOKFRVEY-INIZCTEOSA-N 340.383 1.910 0 1 EDAF CCOC(=O)[C@@H](C)[C@]1(C(=O)OCC)NCCc2c(C(=O)O)cccc21 963115955 BCGSQOFYGCOWCP-ZMZPIMSZSA-N 349.383 1.488 0 1 EDAF COc1ccc(-c2cnc3ccc(=N[C@H](CO)C(C)C)[nH]n23)cn1 1857580584 MKYVQDVKDASORN-CYBMUJFWSA-N 327.388 1.651 0 1 EDAF CCCCN1CC[C@](O)(c2cc(C(=O)O)[nH]c2-c2cc(C)no2)C1=O 1653629 ZCCCDKWKNIEVJQ-KRWDZBQOSA-N 347.371 1.896 0 1 EDAF COc1cccc(-c2nc(N)[nH]c(=O)c2I)c1 3653788 ZUBOQFMGNULWCW-UHFFFAOYSA-N 343.124 1.632 0 1 EDAF Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1 64510235 WAJLMVWYGIUNIT-UHFFFAOYSA-N 331.811 1.725 0 1 EDAF CC(C)CN1CCN2[C@H](C1)CN(Cc1ccccc1)C[C@@]2(C)CO 2356438467 HFYVPOSVWVBQOC-UXHICEINSA-N 331.504 1.895 0 1 EDAF CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC#N 29564559 CUHNSHMCAPEZCP-AWEZNQCLSA-N 346.387 1.041 0 1 EDAF Cc1c(N2CC[C@H](N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911585525 BSNCMYCDBYGJSH-LBPRGKRZSA-N 330.407 1.780 0 1 EDAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CNCCN1C 45300957 OOGWZMOXPYAHSM-XJKSGUPXSA-N 337.431 1.520 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCc1ccco1 618013908 DMVYLZWMZSGEHK-DXCKQFNASA-N 342.399 1.146 0 1 EDAF CCOC(=O)Cn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587432934 SVLSGJRADJEHCD-ACJLOTCBSA-N 342.351 1.944 0 1 EDAF O=C1C[C@]2(CCCN1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973289 JVALCDQVMQENSV-BMIGLBTASA-N 344.745 1.713 0 1 EDAF CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1 10254749 IKASAFLVQIJQOK-UVTDQMKNSA-N 329.381 2.000 0 1 EDAF in-vivo CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4COC[C@@H]43)c(F)c2)C(=O)O1 101506612 ILPVDZNWQCWDAI-YYWXWVFPSA-N 334.347 1.647 0 1 EDAF O=C1NCCN(C(=O)c2cn3ccsc3n2)[C@H]1c1cccc(F)c1 65534790 PLGAVDMWMIMHCG-ZDUSSCGKSA-N 344.371 1.848 0 1 EDAF O=C(NCCOCCO)c1cccc2oc(-c3ccccc3O)nc12 29132054 HMZNCIAHSMTWOI-UHFFFAOYSA-N 342.351 1.939 0 1 EDAF COC[C@@H](C)Nc1nc(N2CCN(c3ncccn3)CC2)ncc1C 82203358 YRRNIYNTZRISGF-CQSZACIVSA-N 343.435 1.348 0 1 EDAF CCc1nc(C(=O)N[C@@H](C)C(=O)OCC(C)(C)N(C)C)cs1 82070858 LXPUHWDVBNEZHL-JTQLQIEISA-N 327.450 1.707 0 1 EDAF Cc1nn(Cc2nc3c(O)nc(N)nc3[nH]2)c(C)c1Br 586978661 ADHRZTKYFLORPK-UHFFFAOYSA-N 338.169 1.265 0 1 EDAF CN(C[C@@H]1COCCO1)c1nc2nonc2nc1N1CCCCCC1 12298500 FCABLEZYRQXLGG-GFCCVEGCSA-N 348.407 1.245 0 1 EDAF CN(C)C(=O)[C@@H](NC(=O)[C@@H](CN(O)C=O)C1CCCC1)C(C)(C)C 13537000 TUCKHWCMDLPFLN-UONOGXRCSA-N 341.452 1.260 0 1 EDAF COC(=O)[C@H](CC(C)C)N1CCC(=O)c2ccccc2S1(=O)=O 13661107 HFCRFKPOJQKBPN-ZDUSSCGKSA-N 339.413 1.851 0 3 EDAF CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]1O2 1857596032 MOLVIAYEUDJNDP-JYJNAYRXSA-N 331.416 1.510 0 1 EDAF CC1=C[C]2C=CC3=C(O[C@@H](C(C)(C)O)C3)C2=CN1[C@H](CO)C(=O)O 2356403450 JSZVEJFNBODKDT-HUUCEWRRSA-N 332.376 1.493 0 1 EDAF COC(=O)C1=CN=C[C@H](C(=O)OC)[C@H]1c1ccc(C(=O)OC)cc1 4667330 QJWZODPYOMNVGM-GXTWGEPZSA-N 331.324 1.487 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)OC[C@H]1CC(c2ccc(OC)c(O)c2)=NO1 28021817 SEJSQMOBZOCMJW-IETSOEAISA-N 336.388 1.810 0 1 EDAF CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccc2c(c1)no[n+]2[O-] 29219237 ULOCSHINBPSMFX-UESPBHMZSA-N 346.299 1.944 0 1 EDAF CC(=O)O[C@@H]1C=CCC[C@H](O)[C@H](CCC[C@@H](C)O)OC(=O)[C@@H]1C 2356587537 ONOZVJYZKJMWKR-DEDQRHPVSA-N 328.405 1.728 0 1 EDAF N[C@H](CCC1=CN2CCCC[C@@H]2[C@H]2CC[C@H](C(=O)O)N=C12)C(=O)O 2356622392 FCKFWNBMOKKZJC-AAVRWANBSA-N 335.404 1.235 0 1 EDAF CCn1cc(CN2CCN(Cc3cccc(C)n3)[C@H](CCO)C2)cn1 39508895 TWFZBVKWBOCAIY-LJQANCHMSA-N 343.475 1.675 0 1 EDAF COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 96913510 VMVUOOHEBHJELO-UHFFFAOYSA-N 336.398 1.652 0 1 EDAF in-vitro O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95907288 LWJLSYVKUAPPGR-XHSDSOJGSA-N 330.384 1.226 0 1 EDAF CNc1ncnc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O 653872988 LFGXYVOBAQBNGU-KZJPANMKSA-N 349.441 1.564 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cnncc3[nH]2)cc1 586941959 YMPBCEYVMZUQRH-SREVYHEPSA-N 329.385 1.752 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN=CNC2=O)N1 587794347 MMNJIIMWKUNUNT-UHLUBPPHSA-N 326.169 1.476 0 1 EDAF Nc1ncnc2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c12 587126894 HQHPUJDJTAYZNG-UHFFFAOYSA-N 344.278 1.291 0 1 EDAF COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)/C=C/[C@@H](C)CNC2=O 169323409 ANSZYEVHHKJKNE-WTKWQWNUSA-N 333.384 1.462 0 1 EDAF COc1cc2c(cc1OC)C(=O)N1C=C(/C=C\C(N)=O)C[C@H]1C=N2 209318259 VHSOJPKFEZMSMB-BYCRGOAPSA-N 327.340 1.560 0 1 EDAF C[C@@H](Oc1cccc(Cl)c1)c1nc(N2CCN(C)CC2)[nH]c(=N)n1 1857582622 PIEDPXPDSBJFCQ-LLVKDONJSA-N 348.838 1.829 0 1 EDAF CC(C)[C@@H](CN1CC=CCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 1857632626 GQCJPYSRZNIIDG-RTBURBONSA-N 343.471 1.809 0 1 EDAF CCN(C1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccc(OC)cc1 6803705 CVYTUINKLWZYQZ-QWHCGFSZSA-N 326.443 1.790 0 1 EDAF CON(C)C(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100728398 UMEHQMDLQMRWSG-FPCVCCKLSA-N 332.400 1.715 0 1 EDAF Nc1nc(N)c2c(n1)NC(=O)[C@H](CCc1ccc(C(=O)O)cc1)C2 27107509 VZPMGIZRGFPJCC-SNVBAGLBSA-N 327.344 1.083 0 1 EDAF COCCNc1nc(NCCN2CCNC2=O)c2sccc2n1 61898735 FEAUHAHCFZWVAL-UHFFFAOYSA-N 336.421 1.187 0 3 EDAF O=C(COc1ccccc1)N1CCNC[C@@H]1COc1cccnc1 114580527 CHDCCHSKFNTLKE-OAHLLOKOSA-N 327.384 1.340 0 1 EDAF CCOC(=O)c1c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 40867096 JSKYLSNLVYBTRQ-UHFFFAOYSA-N 340.335 1.959 0 1 EDAF Cc1ccc2nc(Cc3nc(=O)cc(N4CCOCC4)[nH]3)oc2c1 84758371 FRWYDHKWLFQYCP-UHFFFAOYSA-N 326.356 1.647 0 1 EDAF O=C(O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085123 NCRYPKDZDBLVIL-NSHDSACASA-N 330.296 1.760 0 1 EDAF O[C@]12CCN3CCC[C@]45C[C@@H]6O[C@H](C4)N(c4ccccc41)[C@@]2(O6)[C@H]35 238764137 UGGLHLKBPREGPE-MGYGNFHQSA-N 326.396 1.751 0 1 EDAF CCCCN1[C@H](c2ccccn2)N[C@H]2[C@@H]1C(=O)NC(=O)N2CCC 618013605 VSFUCOVSMJZABP-RBSFLKMASA-N 331.420 1.442 0 1 EDAF Oc1cc(O)nc(SCc2nc3ccc(-n4cnnn4)cc3[nH]2)n1 586966463 FJAPICDYZUCXTH-UHFFFAOYSA-N 342.344 1.032 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(N(C)C)cc1)(C(O)O)O2 587387808 SPNZBAZSTOAYNP-IBGZPJMESA-N 342.395 1.815 0 1 EDAF COCCNc1nc(C)nc2c1CCN(CC1CCC(N)CC1)CC2 72409886 RQELYYYQLXVZLC-UHFFFAOYSA-N 347.507 1.761 0 1 EDAF O=C(CC1(c2cccnc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1 1772644992 STQMBVQGLBSXAI-UHFFFAOYSA-N 342.439 1.340 0 1 EDAF CO[C@@H]1CCN(c2ccc(C(=O)N[C@H]3CN(C#N)C[C@@H]3C)c(F)c2)C1 1857588132 BRCRLPVRKOJVDE-QEORTHHSSA-N 346.406 1.582 0 1 EDAF CC(C)CN1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1 1857743804 AVMCNSJLPQLHIJ-UHFFFAOYSA-N 329.404 1.076 0 1 EDAF CC(C)NC(=O)OCc1nnn2c1[C@H](OC(=O)NC(C)C)CC2 1618339 TVQBSBYQRKAQRR-LLVKDONJSA-N 325.369 1.492 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccn1 3905712 NDACCRWXRFMMPB-XCCSTKFXSA-N 326.356 1.010 0 1 EDAF Cc1ccc(CN2CCN(CC(=O)NCc3cccnc3)C2=O)cc1 4901322 GCLVPEIPFPYMQT-UHFFFAOYSA-N 338.411 1.944 0 1 EDAF CNCC[C@@]1(CNC(=N)NC)[C@H]2CC[C@@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356600535 OYBFCXHYUVAVBA-JSVGYJQLSA-N 348.491 1.937 0 1 EDAF COc1cc2c(cc1O)[C@]13C[C@H](OC)C=C[C@@]14O[C@H]4CN3CCC2 15217673 FVUHYPPMCFHNQC-MAAHGYRXSA-N 329.396 1.970 0 1 EDAF biogenic Cc1ccc(S(=O)(=O)N2N=Cc3ccc(Cl)cc3B2O)cc1 195130708 PIWDGHTYIHYFKF-UHFFFAOYSA-N 334.593 1.374 0 1 EDAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC3CC3)nc(Cl)nc21 84605378 NFODXFUERKMFSF-FFVUVFKMSA-N 335.795 1.214 0 1 EDAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@@H]1C 95662523 FRMXSWSHLIQCAJ-BLLLJJGKSA-N 348.447 1.788 0 1 EDAF CCOC(=O)[C@]1(c2nccn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431399 OJPBLEZBLAZNRB-XIKOKIGWSA-N 342.351 1.635 0 1 EDAF COC(=O)c1ccnc2[nH]c(CSc3nc(O)cc(O)n3)nc12 586966697 LJCGYEAMMUBVLJ-UHFFFAOYSA-N 333.329 1.238 0 1 EDAF O=C([C@H]1CN2CCC[C@H]2CO1)n1ncc2ccc(Cl)cc2c1=O 587655240 YBNPSSICCXCBCU-GXTWGEPZSA-N 333.775 1.553 0 1 EDAF Cc1nc(N(C)C)ncc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587195863 LVBSEDBIQNJXEU-UHFFFAOYSA-N 331.401 1.798 0 1 EDAF NC(=O)Nc1ccc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1 587243199 FOTFERUMAFTGHK-UHFFFAOYSA-N 331.357 1.368 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(O)c2[nH]1 586959034 NKAJWATTXCRZMG-HNNXBMFYSA-N 333.369 1.737 0 1 EDAF O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1)N1CCC(F)(F)C1 207121634 LCGMPFCUOFLQLT-KBPBESRZSA-N 347.369 1.716 0 1 EDAF CC(=O)O[C@@H]1N=C(c2ccccc2F)c2c(C)nn(C)c2N(C)C1=O 169335571 BCVSJIJWMPTONR-HNNXBMFYSA-N 344.346 1.571 0 1 EDAF COCCCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(OC)ccc32)C1=O 1857754188 RCCDRPWKGVTMEF-LBPRGKRZSA-N 332.356 1.137 0 1 EDAF CC(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] 101102239 CQOVPEHZIXHZTR-UHFFFAOYSA-N 331.420 1.523 0 1 EDAF CC(=O)OCC(COC(C)=O)O[C@]1(C)OC(=O)c2ccccc2O1 27897330 DMFRDOSUXCLPOM-INIZCTEOSA-N 338.312 1.421 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C=c3ccc4c(c3=CN1CC2)OCO4 2356867430 WRUUSFIBSXOGGC-MRXNPFEDSA-N 337.375 1.564 0 1 EDAF O=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@@H]2C(=O)N1c1ccccc1 4260624 RHLSZAXIMRGIRL-CABCVRRESA-N 327.384 1.903 0 1 EDAF biogenic COc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1O 14436355 NKPORGOKKIBGPG-GJZGRUSLSA-N 334.280 1.195 0 1 EDAF biogenic COc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1 45387829 LAXVFXWUGSEDSP-UHFFFAOYSA-N 328.420 1.431 0 1 EDAF COC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO 95878992 YEKCOWOEDAXBPD-TXCZRRACSA-N 344.411 1.230 0 1 EDAF CCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCC1 95895842 USKATFAIQYPQIB-JFIYKMOQSA-N 330.428 1.668 0 1 EDAF COc1cccc(CNC(=O)c2nc3c(cc(C)n3C)c(=O)[nH]2)c1 149391340 KPNIESKPDDKLQX-UHFFFAOYSA-N 326.356 1.509 0 1 EDAF CCCNC(=O)N1[C@@H]2CN(C(=O)CC)c3ccccc3[C@@H]2[C@@H]1CO 95894097 MKKZUTCEPYPDAO-VYDXJSESSA-N 331.416 1.692 0 1 EDAF COc1ccccc1N1CCN(C[C@H]2COC3(CCNCC3)O2)CC1 299819902 BQGYIRQTWGRQRL-INIZCTEOSA-N 347.459 1.312 0 1 EDAF COC(=O)[C@]1(C)COCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455549 OGTLDBHQACMWBV-UUWFMWQGSA-N 332.352 1.781 0 1 EDAF COC(=O)c1cc(Br)c2[nH]c([C@@]3(N)CCOC3)nc2c1 587247771 YMDZDPDEEDLWII-CYBMUJFWSA-N 340.177 1.686 0 1 EDAF Cn1cnc2c(NCc3ccc(Cl)cc3)nc(NCC(N)=O)nc21 13863601 RNQYAOXSRZCCKU-UHFFFAOYSA-N 345.794 1.526 0 1 EDAF CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(N)cc3)nc12 1857579037 JKRCWTYPGIPDMH-UHFFFAOYSA-N 326.356 1.617 0 1 EDAF C[C@@H]1C[C@@H]2OC(=O)[C@@H](CN3CCNCC3)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12 1857598338 KJIRODFTABNCTK-YLXFBTCYSA-N 336.476 1.257 0 1 EDAF N=C(N)c1ccc2nc(CCc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1 5117258 KIYLEUCIWFUYOC-UHFFFAOYSA-N 346.398 1.793 0 1 EDAF O=C(O)Cc1ccc(=O)n(Cc2nc3cc(F)cc(F)c3s2)n1 7800 CNBIEAPALNYLEG-UHFFFAOYSA-N 337.307 1.807 0 1 EDAF Cc1ccc2c(c1)S(=O)(=O)c1cc(C3=NCCN3)ccc1C2=O 29489343 KMLWVKYZYDWJNI-UHFFFAOYSA-N 326.377 1.722 0 1 EDAF CCOC(=O)C(=O)N1CCS[C@@H]1COc1ccccc1OC 27564098 RZPQORQNKKOEJC-CYBMUJFWSA-N 325.386 1.539 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 28099141 JDCZFXMUTMYEHJ-ZDUSSCGKSA-N 332.335 1.781 0 1 EDAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1O)CC2 28233032 MNECXAQPOPQUGS-IAGOWNOFSA-N 329.444 1.718 0 1 EDAF CC(C)C(=O)N1CC[C@@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1 61896560 CBZUFNIMUHBAJA-KRWDZBQOSA-N 327.388 1.853 0 3 EDAF COc1ccc(C(=N)N)cc1-n1cc(-c2cccc(C(=N)N)c2)nn1 45260465 XNXIAJOTVNQTQR-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CN1Cc2ccccc2C[C@H]1Cn1nnc2c(N)nc(C3CC3)nc21 84704006 QHMVRLUDLVYFIO-AWEZNQCLSA-N 335.415 1.738 0 1 EDAF O=C1c2cc(CO)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2 221232466 CSONPSGXWWHUTD-MRXNPFEDSA-N 326.400 1.079 0 1 EDAF COc1ccc([C@H](NC(=O)CCN2CCCCO2)C2CC(O)C2)cn1 230501651 DPTZKGAFQFYRCX-JMLCCBQJSA-N 349.431 1.436 0 1 EDAF CN1CCN(C(=S)SCc2ccc3nc(N)nc(N)c3c2)CC1 96928382 BWJKJULCIIVMQT-UHFFFAOYSA-N 348.501 1.560 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)ncc(Cl)c3[nH]2)c1 586930061 NWFCVGBUSZIVSX-UHFFFAOYSA-N 332.172 1.907 0 1 EDAF COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1 1772608738 BFBWMNRNXWQASW-UHFFFAOYSA-N 334.335 1.849 0 1 EDAF O=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 13531970 PBXNBVGNXBZXSA-UHFFFAOYSA-N 347.348 1.714 0 1 EDAF O=C1CS(=O)(=O)N=C2Sc3cc(OC(F)(F)F)ccc3N12 169717027 KZIQVOYPMIRMBK-UHFFFAOYSA-N 338.288 1.723 0 1 EDAF O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Oc2ccccc2)C1 1259846610 DQXAACSORZMEFT-UHFFFAOYSA-N 333.365 1.867 0 1 EDAF COc1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(C)c32)cc1 6916168 AEDUKISSFVATFL-UHFFFAOYSA-N 340.383 1.999 0 1 EDAF CN(CCCNC(=N)N)c1nc(N2CCCC2)c2ccccc2n1 27102977 NQPJVBBERMXEAH-UHFFFAOYSA-N 327.436 1.539 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@H](O)[C@H]21 2356857816 SMXLQFFZIGGYHT-ZNIPLURASA-N 338.444 1.961 0 1 EDAF COc1ccc(NC(=O)OC[C@H]2CSCCS(=O)(=O)N2)cc1 72136835 SRVODNQTGJNLKS-NSHDSACASA-N 346.430 1.279 0 1 EDAF COc1c(OC)c2ccnc3c4oc(c(c1OC)c23)=CC[C@H](O)CC=4 14715552 LRIBDPPXLMPCHW-JTQLQIEISA-N 341.363 1.723 0 1 EDAF biogenic N=C(N)c1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1 96933963 NVUZKXLLNWPDAB-UHFFFAOYSA-N 327.369 1.199 0 1 EDAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CNC(=O)N2c1ccccc1 142956232 OXRSMRVXHWVPGN-NSHDSACASA-N 325.372 1.989 0 1 EDAF O=C1CC[C@@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cn2)NN1 618014439 OVAPFAWGTPLNOA-ZDUSSCGKSA-N 330.319 1.735 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCC1CCCC1 618014725 GUAXKEYKSLFLQA-JCKWVBRZSA-N 344.459 1.891 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(N)=O)cc2[nH]1 587226286 XZKIIJGVPDSHFI-LLVKDONJSA-N 338.367 1.746 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586907369 HATKRBFUTSTYMW-SNVBAGLBSA-N 337.401 1.622 0 1 EDAF CCOC(=O)c1nn(C)c2c1CCc1cc3c(O)nc(O)nc3nc1-2 587556739 DEXHDIQIAHWKSE-UHFFFAOYSA-N 341.327 1.112 0 1 EDAF CNCCN(C)c1nnnn1Cc1ccccc1OC(F)(F)F 1772597510 PUSXGCUKPAJENE-UHFFFAOYSA-N 330.314 1.276 0 1 EDAF CS[C@@]1(C(C)C)NC(=O)[C@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430494 FGODJNBVEIONFS-IAGOWNOFSA-N 347.440 1.360 0 1 EDAF biogenic CS(=O)(=O)NC(=O)c1cc(F)c(OC[C@H]2CCCNC2)cc1F 207148444 AKCKBXLALWLOJV-VIFPVBQESA-N 348.371 1.033 0 1 EDAF COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NS3(=O)=O)cc1 1857558824 NNTXWCHTWJCUFC-UHFFFAOYSA-N 332.337 1.380 0 1 EDAF O=C(O)c1ccc(C(=O)N2CCc3c(c(=O)n4n3CCCC4)C2)cc1 1857564886 ONEXDODAIBKGOF-UHFFFAOYSA-N 341.367 1.340 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3ccc(F)cc3)C[C@H](O)[C@H]2CO)n1 2356286780 ABPVDWJKBWGBII-OKYOBFRVSA-N 345.418 1.614 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccc(Cl)cc3)nc2n1 21178351 QGYMZVUUKDPAIS-UHFFFAOYSA-N 347.762 1.811 0 1 EDAF COc1cc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)cc(OC)c1 254132984 QUMVESOWCHBEEV-ODAPGOESSA-N 325.408 1.964 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)NCc1cccnc1 299842318 FXRUNBIRLSDGGT-KSZLIROESA-N 329.444 1.692 0 1 EDAF CCOC(=O)[C@H]1COCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452492 DJJIPFNZLCKIPR-SNUQEOBHSA-N 332.352 1.781 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4CN[C@@H](C(=O)O)[C@H]41)[C@@H](C2)C3=O 587442821 YVJWCIXPRDNIGB-AFNCIHJVSA-N 343.379 1.654 0 1 EDAF CN(CCN)c1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C 1772652647 FLZDBIXACWNAMC-UHFFFAOYSA-N 333.346 1.780 0 1 EDAF CN1CCC(N2CCC[C@@H](C(=O)NCCCn3cccn3)C2)CC1 15065358 UHRKDFMHEDBSJK-MRXNPFEDSA-N 333.480 1.196 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO 2492800 MVISQLKDHWGGKS-OZXDREDASA-N 346.427 1.247 0 1 EDAF O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccccc1 212832 PPHGWTJWRKBYPO-UHFFFAOYSA-N 345.380 1.703 0 1 EDAF O=C(NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1)c1cccnc1 2356426838 JIQQNZGPAJZEEM-DZFIZOCASA-N 342.395 1.392 0 1 EDAF N[C@H](Cc1ccc(Br)c(O)c1Br)C(=O)O 2356550619 IEZQDKVDSCVLOC-ZCFIWIBFSA-N 338.983 1.872 0 1 EDAF COc1ccc(CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC 95566207 AVMXAKQUOKQJIB-UHFFFAOYSA-N 349.412 1.466 0 1 EDAF CS(=O)(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccccn1 95563267 RLLOWFINTIUPOI-CQSZACIVSA-N 331.397 1.801 0 1 EDAF Cc1ccc(CC(=O)N(C[C@H]2CN(C)CCO2)c2nccs2)cn1 95961610 RDKZHCFLUXQZMW-OAHLLOKOSA-N 346.456 1.753 0 1 EDAF COCC(=O)Cc1nc2cc(I)cnc2[nH]1 587562870 IFGJSLWIGPJHEJ-UHFFFAOYSA-N 331.113 1.321 0 1 EDAF CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)n2nnnc2N1 13123599 MIPRKFHXYUSKAN-AWEZNQCLSA-N 334.343 1.391 0 3 EDAF COc1cc2c(cc1OC)-c1nn(CCC(=O)O)c(=O)cc1CC2 13604588 NKJPBLQBQFXJCK-UHFFFAOYSA-N 330.340 1.501 0 1 EDAF COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O 8581965 BJNPYRHGWJVECX-SNVBAGLBSA-N 326.360 1.324 0 1 EDAF Cc1ccc(CN2C[C@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC3)[C@@H]4C2=O)cc1 104057031 MRDDCSOUBMQAIJ-YZLZLFLDSA-N 338.407 1.556 0 1 EDAF CCOC(=O)c1c(C)oc2ncnc(N3CCC(C(N)=O)CC3)c12 20575322 VRHAEMHDHNZRFZ-UHFFFAOYSA-N 332.360 1.410 0 1 EDAF COC(=O)c1cc(OC)c2c3c1OC(C)=CC(O)=C3[C@H](O)OC2=O 2356635146 SZQCDAMPRNWLHM-OAHLLOKOSA-N 334.280 1.536 0 1 EDAF CCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)O[C@H]3O)[C@H](O)OC2=O 2356696727 NKJKGYHQVMXKLZ-VCXDHIOWSA-N 336.384 1.956 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2F)[C@H]1O 2356756675 CJZJNHSSLNBVDA-HMDCTGQHSA-N 333.363 1.146 0 1 EDAF O=C(O)c1cn2c3c(cc(N4CCNCC4)cc3c1=O)SCC2 27524882 ABYALODWPFRPCU-UHFFFAOYSA-N 331.397 1.215 0 1 EDAF O=C1C[C@H](C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1 71315756 ZICJRISHCDNMLQ-DZIWXPPMSA-N 342.439 1.801 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(C)=O)[C@@H]3C1)OCO5 15266208 KQZABBJLTIOQQJ-XEKGUZQTSA-N 343.379 1.758 0 1 EDAF biogenic COC(=O)[C@H]1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N21 222773379 CRIIDFPLOBDCDK-YLDCKWGPSA-N 327.336 1.673 0 1 EDAF O=C(N[C@H]1CCNC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1F 142945424 HBDFDUASWNHARO-QMMMGPOBSA-N 344.268 1.986 0 1 EDAF COc1ccc(CN2C[C@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)cc1 299842066 CJIUMKBXRFPFPD-IPMKNSEASA-N 332.444 1.759 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586887659 ITXOTIMYOKAPGD-HTQZYQBOSA-N 340.641 1.594 0 1 EDAF COc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cn1 586958288 HMUGTFFELSJGDJ-HNNXBMFYSA-N 348.384 1.435 0 1 EDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(I)cnc2[nH]1 587236468 WNVCUCNSENIBEV-RNFRBKRXSA-N 342.140 1.412 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(N)c(N)cc2[nH]1 586951449 OIWLWBWRNGTIPL-UHFFFAOYSA-N 338.418 1.531 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)[C@H](C)F)[nH]c2c1 587126371 XCSHXFILXATUDS-ZANVPECISA-N 328.413 1.951 0 1 EDAF C[C@@H](O)[C@@]12CN3CC[C@@]45c6ccccc6N(C)[C@H]4[C@@H]3C[C@@H]1[C@H]5C(=O)O2 169663507 XYFSMCRVYIHPSS-VWMRFIMHSA-N 340.423 1.143 0 1 EDAF Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)cn1 1857574584 RNBOEKKJFQPIES-CQSZACIVSA-N 335.371 1.020 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@H]1[C@H](O)N(C)CC[C@H]1O3 2356379680 FLCAOVPOFIIXIN-SEHCQNQUSA-N 331.324 1.021 0 1 EDAF COCCCNC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1 6806046 CHDXUKMMORXHMT-CYBMUJFWSA-N 349.460 1.698 0 1 EDAF O[C@H]1CN[C@H](CN[C@H](COCc2ccccc2)c2ccccc2)[C@H]1O 28462754 KZSSARKFPULSJW-YSTOQKLRSA-N 342.439 1.228 0 1 EDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccccc3)S[C@H]12 26262005 WXHKIRNBDGUUMP-FDLBOYPASA-N 349.364 1.052 0 1 EDAF C[C@]1(O)C[C@H](O)[C]2C=CN([C@@H](Cc3ccc(O)cc3)C(=O)O)C=C21 2356839971 ZBYCARSBWIJSOW-BQFCYCMXSA-N 330.360 1.191 0 1 EDAF Cc1cc(C)n(-c2cc(-n3[nH]cc(-c4cccnc4)c3=O)ncn2)n1 43195336 FACVNXBDFPKGOG-UHFFFAOYSA-N 333.355 1.820 0 1 EDAF N[C@H](CNC(=O)c1ccc2c(Br)cccc2c1)C(=O)O 42922186 VRWMZAIAXLYEKT-GFCCVEGCSA-N 337.173 1.744 0 1 EDAF Cc1ccccc1C(=O)N1CCO[C@H](c2ncc(CN(C)C)[nH]2)C1 299850404 CXLYCKMCCFTYPF-INIZCTEOSA-N 328.416 1.993 0 1 EDAF COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(C(OC)OC)[C@@H](C2)C3=O 587426837 BMDHUJRAQOUUSQ-YDXOKYBPSA-N 333.384 1.876 0 1 EDAF O=C(N[C@@H](Cc1nc2cccnc2[nH]1)C(=O)O)OCc1ccccc1 587203708 RTHBGCBHMBXZCD-ZDUSSCGKSA-N 340.339 1.880 0 1 EDAF COC(=O)C[C@@]1(C(C)(OC)OC)CC(=O)c2cc(C)cc(N)c2O1 587400975 PHSXBSSLIZAJCM-QGZVFWFLSA-N 337.372 1.853 0 1 EDAF C[C@]1(C[C@H]2C=CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211032 AABJEGGQNXEOHU-XPVILTJLSA-N 340.427 1.739 0 1 EDAF O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(F)cc1 13763550 XUEHUCHMGFVLKC-UHFFFAOYSA-N 334.328 1.983 0 1 EDAF CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1 3585152 BIQVHQKOOOFUEK-MARXPDLDSA-N 334.372 1.666 0 1 EDAF COC(=O)C/C=C\[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 7998278 VAVJWDOWMXYQFM-HAAFXLEYSA-N 341.429 1.390 0 1 EDAF CO[C@@]12C[C@@H]3C(=O)[C@@](C)(C1)O[C@@H](O2)[C@H]3COC(=O)c1ccccc1 101324607 BCPSDKWCITVQOP-WIHIRCLASA-N 332.352 1.927 0 1 EDAF COC(=O)[C@@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cnc(OC)nc1OC 36271067 PLOCUWJVDGTGAX-BSYVWGKESA-N 345.399 1.533 0 1 EDAF CC(C)N1CCN(C(=O)c2cc(CN3CCOCC3)cn2C)CC1 71282034 UJZZHEZDYMLTEX-UHFFFAOYSA-N 334.464 1.024 0 1 EDAF CS[C@H]1C(=O)N(C)[C@@](Cc2ccc(O)cc2)(SC)C(=O)N1C 14443959 BBABCVLEKGIJIE-ZFWWWQNUSA-N 340.470 1.614 0 1 EDAF biogenic Cc1c(NCc2ccccc2N2CCCOCC2)cnn(C)c1=O 1911582415 HLONZBFIZRETDY-UHFFFAOYSA-N 328.416 1.928 0 1 EDAF CNC(=O)[C@H](c1csnn1)[S@](=O)Cc1ccc(Cl)cc1 40584435 UROYJZGXBZJGHT-YBTHPKLGSA-N 329.834 1.928 0 1 EDAF CNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1 84711837 SFFTVLRJWDSCDH-UHFFFAOYSA-N 345.384 1.263 0 1 EDAF C[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13 86040440 YOZWSTMXXFDWHA-DEIJXFBXSA-N 330.380 1.921 0 1 EDAF O=C(O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1 95556267 RXLZVQRNJUENPZ-UHFFFAOYSA-N 333.365 1.837 0 1 EDAF C=C(C)[C@H]1CC=C2C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O 299811670 OFFWLZVJUHOBDO-BFFWTCCHSA-N 348.395 1.651 0 1 EDAF Nc1nc(N2CCCCC2)cc(NC(=O)NCc2ccccc2)[n+]1[O-] 653706337 OWLQRYHULUROCW-UHFFFAOYSA-N 342.403 1.609 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(F)c(F)c(F)c3[nH]2)CC1 586955472 YXNQZVDDJGGCPT-UHFFFAOYSA-N 348.350 1.624 0 1 EDAF CC(=O)[C@H]1C(=O)N(C)c2ccccc2[C@@]12NCCc1c(C)ccnc12 963075479 SGDGUYMPEPBBMD-FXAWDEMLSA-N 335.407 1.961 0 1 EDAF O=C(O)C[C@H](SCC(=O)N[C@H]1CCCc2ccccc21)C(=O)O 5413181 ICZGBGUUSNTZFF-STQMWFEESA-N 337.397 1.841 0 3 EDAF CNC(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 103264644 PBZCTRLTPLJMHU-ZDUSSCGKSA-N 344.412 1.682 0 1 EDAF O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356420235 STOOUGSLXAJZTB-QCODTGAPSA-N 335.791 1.352 0 1 EDAF CCC=C1NC(=O)[C@@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356424064 IJOMOOCLEPIMNQ-CYBMUJFWSA-N 326.356 1.084 0 1 EDAF O=C1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3[C@@H]2C1 118089934 NLMVAZXUBGKOGT-ZDUSSCGKSA-N 337.339 1.980 0 1 EDAF CC(=O)O[C@@H]1C=CCC[C@H](O)[C@H](CCC[C@@H](C)O)OC(=O)[C@H]1C 2356587539 ONOZVJYZKJMWKR-IVCRCZCHSA-N 328.405 1.728 0 1 EDAF CN1Cn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C 35017552 ZMNBZCGHGFFNNU-UHFFFAOYSA-N 346.362 1.156 0 1 EDAF O=C1C[C@H](c2ccccc2)NCCCNCCCCNCCCN1 14681410 XLQJYFZMKKAAMB-GOSISDBHSA-N 332.492 1.577 0 1 EDAF biogenic CCc1cnc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 210695425 GCXBODMFGFPZET-UHFFFAOYSA-N 340.435 1.509 0 1 EDAF in-vitro O=C1NC[C@]2(CCCN(C(=O)c3c[nH]nc3-c3cccs3)C2)O1 72150951 QEQTWHWIBYDIKP-HNNXBMFYSA-N 332.385 1.853 0 1 EDAF Nc1ncnc2c1c(-c1cccs1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 84689740 SNRZZOXFGIJZSP-HOSYDEDBSA-N 332.385 1.383 0 1 EDAF CC(=O)c1ccc(N2C[C@@H](Cn3cc(CCO)nn3)OC2=O)cc1 40892383 VIYVJGBMELIOJX-OAHLLOKOSA-N 330.344 1.041 0 1 EDAF NC1=N[C@]2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1 220974130 DXFOQTNLMLHOLF-GOSISDBHSA-N 338.367 1.774 0 1 EDAF CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95677865 TWVDNKQJDYICCW-OFQRWUPVSA-N 336.436 1.226 0 1 EDAF NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccco3)CC1)C2 143524961 XEVOIPORGFHFTR-UHFFFAOYSA-N 339.395 1.999 0 1 EDAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncccc2C(=O)N(C)C[C@@H]1C 95661054 KVVNGZACTYFDQU-JSGCOSHPSA-N 334.420 1.601 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cccc(C(N)=O)c2[nH]1 586948838 LSXSYCOFPPNNMO-UHFFFAOYSA-N 344.396 1.624 0 1 EDAF CN(Cc1nc2ccc(C(=O)O)cc2[nH]1)S(=O)(=O)c1cccnc1 586928733 IYVNJSYEJFLUHQ-UHFFFAOYSA-N 346.368 1.477 0 1 EDAF COC(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2n1 586966461 FJADYPABAAYQGH-UHFFFAOYSA-N 333.329 1.238 0 1 EDAF O=C1CC[C@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H]1O 5810764 QYTZDHMMNGJCNX-DJJJIMSYSA-N 328.364 1.935 0 1 EDAF biogenic CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C2CC2)[C@H]1CCCO 13656801 RODGJAMFYYLOQA-IIDMSEBBSA-N 339.432 1.537 0 3 EDAF CCn1ccnc1CN[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 15075290 ANLSFKCEFDOZRU-MRXNPFEDSA-N 330.407 1.975 0 1 EDAF CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)c1nn[nH]n1 103229367 SPNZYCHQBFCIPF-WFASDCNBSA-N 339.403 1.962 0 1 EDAF CCn1cc(CN2CCN(Cc3cccc(C)n3)[C@@H](CCO)C2)cn1 20167018 TWFZBVKWBOCAIY-IBGZPJMESA-N 343.475 1.675 0 1 EDAF CCC[S@@](=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1 66101821 XZFAELBKNUAGPQ-FQEVSTJZSA-N 336.331 1.306 0 1 EDAF C[C@@H]1C=C[C@@H]2[C@H](O)CCC[C@H]2[C@H]1c1cc(NCCO)c(C=O)c(=O)o1 2356451811 RNNBHSZAAMKUBX-FSBCQLTLSA-N 347.411 1.923 0 1 EDAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@]2(O)CO[C@@H]3OCC[C@H]1[C@H]32 2356506424 KPWKPPYUQLHPDZ-XQZMSQOBSA-N 332.352 1.461 0 1 EDAF C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@]3(O4)[C@@H]12 195456576 RQULTYIEQUNDLH-JWTBCWGWSA-N 343.335 1.165 0 1 EDAF CCCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1 45349026 XGEDGALFYHIUSX-NEPJUHHUSA-N 343.405 1.757 0 1 EDAF O=C(NCc1cccnc1)[C@H]1CC[C@H]2[C@@H](CCN2c2ncccn2)O1 299841961 GCPKENLVOIWBDZ-ARFHVFGLSA-N 339.399 1.314 0 1 EDAF C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C[C@@H](C)C1=O 653789000 WHPJJJNESHTZAJ-KGLIPLIRSA-N 329.400 1.119 0 1 EDAF COC(=O)[C@H]1C[C@@]2(CCN1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437965 MIGKCYHROWVWGW-SNUQEOBHSA-N 331.368 1.449 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cc3c(cc2[nH]1)OCCCO3 586932231 WUMXRLCRPMPDCO-UHFFFAOYSA-N 325.390 1.158 0 1 EDAF CC(C)Cn1nccc1NC(=O)CN1CCO[C@H](Cn2cccn2)C1 75132219 FLBUYULGUCBFEK-HNNXBMFYSA-N 346.435 1.075 0 1 EDAF CCCc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O 5095312 ORWJEQUALHDFJJ-UHFFFAOYSA-N 325.434 1.923 0 1 EDAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356297616 WTFKJMXCRNGCMR-RGDJUOJXSA-N 329.347 1.076 0 1 EDAF CN1C[C@@H]2CN(C(=O)NCc3ccccc3)CCC[C@]2(C(=O)O)C1 107201443 ORAIRKUTIJIZKI-QAPCUYQASA-N 331.416 1.625 0 1 EDAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1OCC(=O)O 27868030 INEQMHFVKPCUBI-HNNXBMFYSA-N 334.372 1.972 0 1 EDAF CN1C(=O)COC[C@H]1[C@H](O)c1ccc(NC(=O)c2cccnc2)cc1 2356435308 BMXUYUWHWBTJEE-DOTOQJQBSA-N 341.367 1.225 0 1 EDAF COc1cc([C@@H]2Oc3ccc(C(=O)O)cc3O[C@H]2CO)ccc1O 2356545635 MKLYIYQQEIPMNR-HOTGVXAUSA-N 332.308 1.972 0 1 EDAF CN1C[C@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21 2356726056 VUEGYUOUAAVYAS-XPKDYRNWSA-N 348.472 1.276 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)CCc3ccccc3)CCN2C(C)(C)C1 2356765173 WFADBCIQHYJDGP-GOSISDBHSA-N 343.471 1.773 0 1 EDAF N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 39240693 CKWVTUATPSJHFV-UHFFFAOYSA-N 343.364 1.812 0 1 EDAF CN1CCC(N2C[C@H](O)C[C@H]2c2nc(-c3cccnc3)no2)CC1 15674506 FJUQFJHNDUVVHK-CABCVRRESA-N 329.404 1.334 0 1 EDAF biogenic COc1cc2nc(=S)n(N(C(C)=O)C(C)=O)c(O)c2cc1OC 198261822 WTUGHBHSLMKCND-UHFFFAOYSA-N 337.357 1.520 0 3 EDAF O=C(c1cnc(N2CCOCC2)nc1-c1ccco1)N1CCCC1 82142523 PKWKOMVHMJKHFS-UHFFFAOYSA-N 328.372 1.809 0 1 EDAF Cc1ccc(S(=O)(=O)N2N=Cc3c(Cl)cccc3B2O)cc1 195137192 ZGZMVFPGYQYLDC-UHFFFAOYSA-N 334.593 1.374 0 1 EDAF C[C@H](O)C(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 143586740 RMIDCDGTWBFPNH-SJCJKPOMSA-N 329.404 1.300 0 1 EDAF CCN(CC)C[C@H](O)Cn1ccc2c(c1=O)C(=O)OC21CCCCC1 96909505 OARJKMMPUWOVDI-AWEZNQCLSA-N 348.443 1.881 0 1 EDAF NC(=O)c1cnn2cc(-c3cncnc3)cc2c1NC1CCOCC1 261142832 NIZWHNJJPLANQE-UHFFFAOYSA-N 338.371 1.481 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)CC(F)(F)F 618014899 LDVDDNQZOQQNCP-OPQQBVKSSA-N 344.337 1.215 0 1 EDAF NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCCC3)o2)s1 473133413 ZWTIRPBEOWORBA-UHFFFAOYSA-N 327.387 1.287 0 1 EDAF Cc1ccc(CN2CC[C@H]3OCCN(S(C)(=O)=O)[C@@H]3CC2)s1 299842513 HNOSPUVJKZNDIZ-HUUCEWRRSA-N 344.502 1.681 0 1 EDAF CN(C(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]1[C@@H]5[C@]42C(=O)C12C3C4C5C3C1C5C42)C(C)(C)C 299815882 KNSWQKCIZCNLFC-JJSXYVIPSA-N 347.458 1.918 0 1 EDAF Cc1cccc(N2CCN(C(=O)[C@@H](C)N3C(=O)C[C@H](C)C3=O)CC2)c1 653780477 MNNIEXARNSCOPY-LSDHHAIUSA-N 343.427 1.427 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12 586902677 LQJACFVQTXURPF-AAEUAGOBSA-N 329.381 1.779 0 1 EDAF Nc1nccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c12 587193116 BKKJYPBTJKKVGW-UHFFFAOYSA-N 339.399 2.060 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(O)cc3[nH]2)cc1 586947082 RWTOVVFAFYRMQL-UHFFFAOYSA-N 331.397 1.962 0 1 EDAF O=S(=O)(NCc1nc2cccnc2[nH]1)c1ccc2c(c1)OCCO2 586941215 GKPBOHXLQYOUBR-UHFFFAOYSA-N 346.368 1.208 0 1 EDAF CCOC(=O)[C@H](OC(C)=O)[C@]1(C)NCCc2c1c(C(C)C)nn2C 962921545 OFYKVESQAQRBFJ-DOTOQJQBSA-N 337.420 1.399 0 1 EDAF Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1 13782137 HSMMAVCLRSQVQI-UHFFFAOYSA-N 332.337 1.228 0 1 EDAF C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@]3(O4)[C@@H]12 169367840 RQULTYIEQUNDLH-VHJOKPHBSA-N 343.335 1.165 0 1 EDAF Nc1ncnn2c([C@@H]3CCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12 205817665 ZCKFOTLMGZMGPU-SECBINFHSA-N 345.353 1.826 0 1 EDAF CN(C(=O)c1cc2cc(-c3cnn(C)c3)ncc2[nH]1)[C@@H]1CCN(C#N)C1 1857583725 LFTKRCRSVGUPOR-CQSZACIVSA-N 349.398 1.591 0 1 EDAF COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2)c1 3815024 YSSYHMDWUMVMEA-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF COCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 103269000 VTXGGQBIUHXYSE-WNRNVDISSA-N 331.368 1.377 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3ccccc3C)C[C@H](O)[C@H]2CO)n1 2356289418 VOBJXHAYIVSVKQ-HAGHYFMRSA-N 341.455 1.784 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](OC)C[C@H]1N2C 102065965 VNEKUWYFDGAWFS-QRJUGERDSA-N 333.384 1.493 0 1 EDAF Cc1cccc(OCC2(CNCc3cccnc3)C[C@H](O)[C@@H](O)C2)n1 2356424895 YJEMQVXOGXONAA-IRXDYDNUSA-N 343.427 1.456 0 1 EDAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@]2(O)CO[C@@H]3OCC[C@@H]1[C@@H]32 2356506459 KPWKPPYUQLHPDZ-YFUQURRKSA-N 332.352 1.461 0 1 EDAF CC(=O)OC1=C2C(=C[C@@](C)(O)CC=C=C(C)C[C@H]2OC(C)=O)OC1=O 2356644383 DNJZYPRCBNYJEQ-FQOSOCDKSA-N 348.351 1.822 0 1 EDAF CC(=O)[C@@H]1CC[C@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@@]12O 2356782698 KBKAJILAHBUKOF-OXNYHJJDSA-N 344.319 1.563 0 1 EDAF CC(C)CCN[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccccc1 2356816190 CYTRWFHOMMFROK-NCOADZHNSA-N 343.431 1.683 0 1 EDAF COc1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1 40576508 XPCZIKKRDXJCCS-UHFFFAOYSA-N 325.324 1.824 0 1 EDAF NS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1 45365143 SUSMCLCTMUFHTQ-UHFFFAOYSA-N 330.369 1.576 0 1 EDAF CC(=O)NCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221456218 BDLOUMGGTXKYRP-UHFFFAOYSA-N 325.372 1.611 0 1 EDAF N=C(N)Nc1ccc(C(=O)c2ccc(NC(=O)CCCN)cc2)cc1 95596232 AYMIDNZDGKBVNE-UHFFFAOYSA-N 339.399 1.900 0 1 EDAF O=C(CN1CCN(c2ccc(F)cn2)CC1)c1ncc2ccccn12 96258496 JJKPYHMBROEASO-UHFFFAOYSA-N 339.374 1.873 0 1 EDAF COc1ccc(CCNC[C@H](O)c2ccc(O)c(OC)c2)cc1O 238737627 GJLLUTRTQIRUOA-INIZCTEOSA-N 333.384 1.981 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C[C@@H]1CCOC1 140579692 BIBARAHAJHIKNI-JTQLQIEISA-N 326.360 1.109 0 1 EDAF Nc1cc(N2CCN3CCCC[C@H]3C2)nc2nc(-c3ccco3)nn12 253915971 LNDBFNCGBUWYHT-LBPRGKRZSA-N 339.403 1.641 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2cccc(I)c2[nH]1 586887812 GLEVKHXDUMZEJJ-LURJTMIESA-N 346.124 1.546 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4CN[C@H](C(=O)O)[C@H]41)[C@@H](C2)C3=O 587442836 YVJWCIXPRDNIGB-PTAUMQKESA-N 343.379 1.654 0 1 EDAF CN(C)CCOc1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586930683 VOZKSNCATDACEV-UHFFFAOYSA-N 349.416 1.146 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C(N)=O)cc2[nH]1 587229513 BGMVSFRVMUEKQV-STQMWFEESA-N 344.415 1.698 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc(Br)c(F)cc2[nH]1 587260134 RAGJTPLXZSUGFE-QMMMGPOBSA-N 344.188 1.913 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Cl)cc2[nH]1 586939889 SZCXCCYGRJODPS-QMMMGPOBSA-N 339.808 1.989 0 1 EDAF CCS(=O)(=O)c1cccc(Cc2nc3c(O)nc(O)nc3[nH]2)c1 586922133 QYKZLMWWQXKDQT-UHFFFAOYSA-N 334.357 1.149 0 1 EDAF CN1CCc2cnn(C)c2[C@@]1(C)c1cn(CC(=O)OC(C)(C)C)nn1 963956547 YBZORIQZUXERLZ-QGZVFWFLSA-N 346.435 1.105 0 1 EDAF Cc1nn(C)c(N)c1[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963240883 ZQCIZEUKFLEEQK-GOEBONIOSA-N 337.383 1.547 0 1 EDAF CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)c1C 12712350 ZQMFMSNBIWUEBT-SFHVURJKSA-N 331.416 1.919 0 1 EDAF CCCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12 15937279 SRCRDBAANVDEPF-ZWNOBZJWSA-N 342.417 1.634 0 3 EDAF NC(=O)c1sc(N2CCOCC2=O)cc1OCCc1ccccc1 1857762215 LMVFYQAOQCMGTP-UHFFFAOYSA-N 346.408 1.832 0 1 EDAF COc1ccc2c3ncn(CCCN4CCOCC4)c(O)c-3nc2c1 8671539 MPXCRVBSSZANDV-UHFFFAOYSA-N 342.399 1.973 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COCC[C@]2(C)[C@H]3c2ccccc21 102803722 TVHJIEFSEOKEJD-RGCFKVTRSA-N 346.379 1.983 0 1 EDAF CCOC(=O)[C@]1([C@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)ON21 26486651 XTCJLZLPSSEVIZ-SWKHXFLASA-N 331.368 1.991 0 1 EDAF COc1ncccc1-c1nc2c(C)nc(N)nc2n(C(C)C)c1=O 64540129 VSXXFSSAABKDHD-UHFFFAOYSA-N 326.360 1.729 0 1 EDAF Cc1cn(Cc2ccc(CCCCCC(N)=O)cc2)c(=O)[nH]c1=O 35995511 MOZTUKMQMWQZTL-UHFFFAOYSA-N 329.400 1.482 0 1 EDAF COCCN1C[C@@]2(CCCN(c3ncnc4[nH]cnc34)C2)CCC1=O 77536400 YKQIZQWFTMQQBF-QGZVFWFLSA-N 344.419 1.208 0 1 EDAF Cn1cc([C@@H](NC(=O)c2ccc3c(c2)CCO3)C2CC(O)C2)cn1 230496862 BDBPNSJBVGITKJ-PGEKIEPBSA-N 327.384 1.597 0 1 EDAF COC(=O)[C@H]1N2CCC(CC2)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437190 FPDHTGBFDOKINQ-XVSDVWIESA-N 343.379 1.449 0 1 EDAF Nc1nc(O)c2nc(CSc3nc(-c4cccnc4)no3)[nH]c2n1 586966979 OHQBNXJSGBXGOA-UHFFFAOYSA-N 342.344 1.378 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586943298 ZNRFGRSFAUBOGI-UHFFFAOYSA-N 342.730 1.789 0 1 EDAF Nc1cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2cn1 586923130 YZDPOWZUFWZHBG-UHFFFAOYSA-N 342.424 2.045 0 1 EDAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(CO)cc3)nc12 586895507 KMSUWIYJDNSJFR-UHFFFAOYSA-N 331.397 1.973 0 1 EDAF C[C@H](O)CNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772636350 DDVZGQOSERSQJU-AVGNSLFASA-N 328.420 1.850 0 1 EDAF N=C(N)Nc1ccc(CCc2cnc(N3CCOCC3)nc2)cc1 1772614460 AIEYWUKMZLPZDJ-UHFFFAOYSA-N 326.404 1.404 0 1 EDAF NCc1ccnc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1 1772571993 HVUVKENGXLZGMD-HUUCEWRRSA-N 331.347 1.487 0 1 EDAF c1cc2c(ncn3nnc([C@H]4CC[C@H](CNC5COC5)CC4)c23)[nH]1 1772632628 SKVYONQIGPDJDD-HAQNSBGRSA-N 326.404 1.868 0 1 EDAF O=C(O)CCCC(=O)C[C@@H](O)[C@H]1CCC(=O)[C@@H]1CCCC(=O)O 5133430 XWBICGCZKGTPCH-MBNYWOFBSA-N 328.361 1.412 0 1 EDAF COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1 12503001 KQUXAFOLFXHVQN-UHFFFAOYSA-N 344.396 1.804 0 1 EDAF in-vivo CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(C(=O)O)cc3)nc2c1=O 13472994 LMILITTYMRTXLT-UHFFFAOYSA-N 328.328 1.578 0 1 EDAF C[C@@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)O 13679008 YITXAXNUROIUBD-SECBINFHSA-N 343.339 1.084 0 1 EDAF COc1ccccc1N1CCN(Cn2c(O)c3n(c2=O)CCC3)CC1 169714886 LVQFRSXUJYYCIN-UHFFFAOYSA-N 344.415 1.090 0 1 EDAF CCN1CCC[C@H]1CNC(=O)CN1C(=O)COc2ccc(C)cc21 423126 SJUDUXAHWIDCRO-AWEZNQCLSA-N 331.416 1.321 0 3 EDAF COc1cc(OC)c2c(c1)C(=O)[C@@H](OC(C)=O)C1=C(C)CO[C@@]12OC 2356392959 VGKVXLSSTALJMX-ROUUACIJSA-N 348.351 1.978 0 1 EDAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC[C@@H]1CCCO1 20574893 YBEAVVJTRKXJSD-NSHDSACASA-N 330.406 1.266 0 1 EDAF CC[C@@H](C)[C@H](N)C(=O)N1CCCN1S(=O)(=O)c1ccc(C)cc1 28134827 UYUARFPGYDTWAN-HIFRSBDPSA-N 339.461 1.506 0 1 EDAF C[C@@H]1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H](CC1=O)C(C)(C)[C@@H]2[C@@H](O)C3=O 2356616851 INMHMUJJQQJPPB-DBYSEACMSA-N 346.423 1.552 0 1 EDAF COc1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cn1 1911576433 SSBSZBDVULFKNQ-UHFFFAOYSA-N 332.341 1.455 0 1 EDAF CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O 96272474 DWMKCXGQQSHKOR-IRXDYDNUSA-N 325.412 1.111 0 1 EDAF COc1cc2c(cc1O)[C@H](O)CN1CCC3=C[C@H](O)[C@H](OC)C[C@]321 238768714 MCEJYFLCRIAFPY-NZPGVSJUSA-N 333.384 1.055 0 1 EDAF CCC(=O)NC[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCC1 95895848 USKATFAIQYPQIB-NUJGCVRESA-N 330.428 1.668 0 1 EDAF Cc1cccnc1C(=O)N1CCC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 299850812 HJSGJWXSLHNMOX-GFCCVEGCSA-N 348.428 1.536 0 1 EDAF CCS(=O)(=O)NC[C@@]12COC[C@@H]1CN(Cc1sccc1C)C2 299843389 QZDCPJQEMXWCDH-DZGCQCFKSA-N 344.502 1.444 0 1 EDAF COC(=O)C(=O)[C@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445217 XTXLUWDHJYMOMP-FMTVUPSXSA-N 330.336 1.724 0 1 EDAF CCCOc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1Br 586892422 SESJZPSBUNFYKA-JQWIXIFHSA-N 345.193 1.501 0 1 EDAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1CC(=O)O 587560249 ZECYQVFBVAVMGK-UHFFFAOYSA-N 327.296 1.739 0 1 EDAF Nc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1N1CCOCC1 587558809 TWIJKANOXKJTIC-UHFFFAOYSA-N 339.355 1.522 0 1 EDAF N=c1[nH]c2nc(CCNC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1 587228086 IHWFZGQLYMFUPM-UHFFFAOYSA-N 346.778 1.839 0 1 EDAF O=C(O)[C@H]1C(c2nc3cc(Br)cc(F)c3[nH]2)[C@@H]1C(=O)O 587971332 ZQHRJNWTAVCEOG-YUMQZZPRSA-N 343.108 1.963 0 1 EDAF NC(=O)Nc1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc1 587243835 RKORGIDRYUNETM-UHFFFAOYSA-N 331.357 1.368 0 1 EDAF C[C@]1(CO)C(=O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12 1857569026 RXDCDAQUSULMJB-BAIJGVNGSA-N 348.439 1.821 0 1 EDAF c1cnc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)nc1 4057662 VDCLFDVAFKARIK-UHFFFAOYSA-N 332.371 1.394 0 3 EDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356296078 KDZMFYOULOCLSR-ZBRFXRBCSA-N 331.416 1.698 0 1 EDAF Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c([C@H](O)[C@H](O)CO)n1 28648538 SNLSOHKDEZFXSA-LDYMZIIASA-N 345.186 1.001 0 1 EDAF COc1cc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 2356541896 ZLDWFGIDAFLUQV-IRXDYDNUSA-N 336.340 1.588 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCC(F)(F)CC3)[C@@H]2O)c1 2356639007 ADSOZTZMXSPTHW-MRLBHPIUSA-N 343.374 1.385 0 1 EDAF CCOC(=O)[C@H](C[C@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356810481 AYCQHRWRVMUNOZ-STQMWFEESA-N 326.345 1.956 0 1 EDAF CN(Cc1ccccc1)C(=O)CN1CCc2cc(O)ccc2[C@H](O)C1 64539830 RYIXFMHZONNQOV-LJQANCHMSA-N 340.423 1.942 0 1 EDAF CO[C@H]1O[C@@H]2[C@@H](O)C=C3CCN(C)[C@H]3[C@@H]2c2cc3c(cc21)OCO3 224367767 PWCOTOWLUJSOSD-IHXXTUNLSA-N 331.368 1.548 0 1 EDAF Cn1ccc(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21 40949838 NSVRAJILCYPKAJ-UHFFFAOYSA-N 335.411 1.842 0 1 EDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203764 OOHNNXUIMQFAJN-STQMWFEESA-N 349.435 1.240 0 1 EDAF C/C=C1/CN2CC[C@@]34C(=C(C(=O)OC)[C@@H]1[C@@H](O)[C@@H]23)Nc1ccccc14 238742206 UBTOWVZIZOJGLD-DGJFYVLCSA-N 338.407 1.802 0 1 EDAF CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95872072 MCKMLPQFFKXHQY-HRCADAONSA-N 326.437 1.118 0 1 EDAF CC(=O)O[C@H]1CC[C@H]2N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]1O 96085996 SYGLXKHSDQIUFZ-NBMRYCAZSA-N 331.368 1.327 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4c[nH]nn4)ncc23)ccn1 261106246 HMDWWZDCQWVVJY-UHFFFAOYSA-N 349.358 1.768 0 1 EDAF Oc1nc(O)c2nc(-c3cnn4cc(Br)cnc34)[nH]c2n1 587007673 CKUDSGXESMLMCT-UHFFFAOYSA-N 348.120 1.236 0 1 EDAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586940205 WZOJHANRBJTRBL-SECBINFHSA-N 347.400 1.802 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2NNC(=S)N2)N1 587842483 FPNOUKQPZALPPC-ORCOQGSOSA-N 345.241 1.472 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(OC)c(OC)cc2[nH]1 586944081 PRXSFAHLOMKCOG-UHFFFAOYSA-N 327.406 1.452 0 1 EDAF COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1 5888579 GAUCRBLDLNZZFQ-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF C[C@@H](O)c1nccc(N2CCN(c3nc4ncccc4o3)CC2)n1 13472170 WCSXYDKLNGCJSL-LLVKDONJSA-N 326.360 1.393 0 1 EDAF CC(C)[C@@H](Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O 13759710 WLGLBXWQTBMGNO-GFCCVEGCSA-N 342.428 2.000 0 1 EDAF CCOC(=O)C1=NO[C@@](C(C)=O)(C(=O)Nc2cc(C)cc(C)c2)C1 203474233 HYLNBRMHVFVDGZ-KRWDZBQOSA-N 332.356 1.909 0 3 EDAF C=CC/C(CO)=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1 205377400 ZUIFBYULLQUXTF-CKEVDEADSA-N 329.352 1.510 0 1 EDAF Cc1ccc(-c2cc(C3=NC(=CN4CCN(C)CC4)NO3)n[nH]2)s1 1857583141 DVTXFCYRWGLESA-UHFFFAOYSA-N 344.444 1.774 0 1 EDAF N=c1[nH]c2ccccc2cc1CCC(=O)N1CC[C@@]2(COC[C@@H]2O)C1 1857617391 OWOIZJBZOQBNBU-LPHOPBHVSA-N 341.411 1.190 0 1 EDAF CC(=O)OC[C@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@@H]1OC(C)=O 7992088 DKMYMXJQJJGTRY-UKPHBRMFSA-N 334.324 1.906 0 1 EDAF Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1cccnc1 103230928 PXIYFNUGCVDQHJ-UHFFFAOYSA-N 342.380 1.633 0 1 EDAF C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 9133422 BYUOTYDQGYSLFD-ISVAXAHUSA-N 331.347 1.710 0 1 EDAF N=C(N)NS(=O)(=O)c1ccc(Nc2ncnc3ccccc23)cc1 103282045 ICMXVMOEJQUBIH-UHFFFAOYSA-N 342.384 1.545 0 1 EDAF CS(=O)(=O)C1=C(N)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1 22027626 ITZSOOXSKRTYIX-OAHLLOKOSA-N 344.392 1.695 0 1 EDAF c1cc(OC[C@H]2CN(C3CC3)CCO2)ccc1CN1CCOCC1 40976706 DHRCXTYRHGNDFE-LJQANCHMSA-N 332.444 1.761 0 1 EDAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CN(C(=O)C2CC2)C1 95865383 RYNGIFSTJIWCCM-HNNXBMFYSA-N 341.411 1.303 0 1 EDAF O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95907290 LWJLSYVKUAPPGR-OAGGEKHMSA-N 330.384 1.226 0 1 EDAF NC(O)=C1C=CN(c2ccc(-[n+]3cccc(C=[N+]=O)c3)s2)C=C1 377816508 LFBRQLKQEAWKKG-UHFFFAOYSA-P 326.381 1.853 0 1 EDAF Oc1nc(O)c2nc(-c3ccc(F)c(Br)n3)[nH]c2n1 587156163 XIPXNSKFZPNBGI-UHFFFAOYSA-N 326.085 1.728 0 1 EDAF O=C(O)COc1ccc(CCc2ccc3c(O)nc(O)nc3n2)cc1 587554210 GJGRENHGCVYUAF-UHFFFAOYSA-N 341.323 1.685 0 1 EDAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587233151 JFUYSRLDVAFCKK-JGVFFNPUSA-N 335.364 1.925 0 1 EDAF CC(=O)c1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587203801 MHBXYBIVWMTMAJ-AWEZNQCLSA-N 330.388 1.844 0 1 EDAF Nc1nc(N2CCN3CCCC[C@@H]3C2)nc2nc(-c3ccco3)nn12 13585783 AXRFXIIGLMCJFC-LLVKDONJSA-N 340.391 1.036 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H](c1cc(OC)ccc1O)[C@H](O)C2=O 14643308 IDHBLUADTOWECE-SJORKVTESA-N 332.308 1.792 0 1 EDAF endogenous,in-man O=C(CN1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21)N1CCCC1 201445841 CILWIAGKGVRYFS-INIZCTEOSA-N 341.411 1.650 0 3 EDAF COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OC)nc21 4238499 ARRHWHKGAYLLCE-UHFFFAOYSA-N 348.309 1.787 0 1 EDAF COCCNC(=O)[C@@H](OC(=O)c1ccco1)c1ccccc1OC 4900365 IUTKZYPBQZONAQ-HNNXBMFYSA-N 333.340 1.949 0 3 EDAF CCOC(=O)c1cnc2nc(NCc3ccc(F)cc3)nn2c1O 6155095 LFGWHHPRPQHDBX-UHFFFAOYSA-N 331.307 1.758 0 1 EDAF CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1c3ccccc3[C@@H]2N1N=O 102830528 JWMWIJRNSVXAAK-KBXIAJHMSA-N 343.339 1.334 0 1 EDAF CCOC(=O)[C@@]12O[C@](OCC)(CC1(OCC)OCC)C1(CC1)C2=O 102939126 QJLOOONEUDYYTN-NVXWUHKLSA-N 342.388 1.574 0 1 EDAF CCN1CCCC[C@H](NC(=O)c2cc3nnn(C)c3cc2OC)C1 26152107 UZZHYLLAGWUWIK-LBPRGKRZSA-N 331.420 1.581 0 1 EDAF CC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1 29043151 CGBFZMKVQUAYOI-UHFFFAOYSA-N 335.367 1.859 0 1 EDAF CC(=O)O[C@H]1[C@H](OC(C)=O)C=CC[C@]1(O)OC(=O)c1ccccc1 2356521171 MHUXMRZLKRYBKX-VYDXJSESSA-N 334.324 1.355 0 1 EDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356781580 BLYBUUQUELAPPI-ZBINZKHDSA-N 342.399 1.420 0 1 EDAF COCn1cc(C[C@H]2NC(=O)[C@H]3CCCN3C2=O)c2ccccc21 2356799779 UVWLHWSBJGZEIW-GDBMZVCRSA-N 327.384 1.277 0 1 EDAF CC(=O)NC1CCCN(S(=O)(=O)c2ccc(F)cc2)CCC1 73294169 JDAWEIOAVBUJOJ-UHFFFAOYSA-N 328.409 1.895 0 1 EDAF CC(=O)N(C)c1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1 84726377 PAAIHJOFSSZHAL-UHFFFAOYSA-N 344.396 1.783 0 1 EDAF C/C=C(/C)C(=O)O[C@@H]1[C@@H]2C[C@@H](OC(=O)/C(C)=C/C)C[C@H]([C@H]1O)N2C 238778956 FRQMNJFBOJQRAQ-KUHFUVRNSA-N 337.416 1.580 0 1 EDAF C[C@H]1COc2cccc(N3CCSCC3)c2S(=O)(=O)N1C 96020530 HBFQDVRGPPHCGR-NSHDSACASA-N 328.459 1.641 0 3 EDAF CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903517 RVMSLRXUHQCABA-QLFBSQMISA-N 341.452 1.005 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccoc1 618014686 DMWUVWCMTGKJCU-DETPVDSQSA-N 328.372 1.104 0 1 EDAF c1cncc(CN2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@@H]32)c1 299842698 IXMCBBOMYPTNTP-FHWLQOOXSA-N 331.460 1.926 0 1 EDAF COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(N)(=O)=O 1772610482 KCBDKKDZHHOWIY-UHFFFAOYSA-N 325.346 1.264 0 1 EDAF COC(=O)/C(I)=C\I 15119186 ZEHGUJPMLWYJLE-NSCUHMNNSA-N 337.882 1.871 0 1 EDAF C[C@@H](O)[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1 204407699 MKPXWADWXZBDGV-BXKDBHETSA-N 342.321 1.389 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C(C)(C)C1 2356303337 QTVJSGZNZZHOBX-MRXNPFEDSA-N 333.407 1.593 0 1 EDAF NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCO 2962004 GYFKAOYKDQIFKG-UHFFFAOYSA-N 335.410 1.181 0 1 EDAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)NCCO)cc1 4041337 XTZSTTYHNWGFLF-DOTOQJQBSA-N 343.383 1.546 0 1 EDAF O=C(Cc1ccccc1)NCc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12 27555236 CUCVKOBWWMVMKY-UHFFFAOYSA-N 343.770 1.729 0 1 EDAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3ccccc3)c12 114870748 PWFZZPHMGXZBAW-UHFFFAOYSA-N 339.303 1.980 0 1 EDAF COc1ccc(CN2C[C@@H](O)CN(C(=O)C3CCC3)CC2=O)cc1 105846133 BAJCCBKSEKAGTM-OAHLLOKOSA-N 332.400 1.027 0 1 EDAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccco2)C1 61908349 AJCAUWJKDZXTIN-OAHLLOKOSA-N 342.417 1.378 0 3 EDAF CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O 45386511 WTCBOLXJTPLBML-UHFFFAOYSA-N 340.339 1.731 0 1 EDAF NC(=O)Nc1sc(-c2cccnc2)cc1C(=O)N[C@H]1CCCNC1 40423906 GCSKSASBAPPULE-NSHDSACASA-N 345.428 1.783 0 1 EDAF CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 96913457 VEXMZIDCFNXMPU-UHFFFAOYSA-N 338.188 1.580 0 1 EDAF O=S(=O)(N[C@H]1CC[C@H](c2nnc3cnc4[nH]ccc4n23)C1)C1CC1 473247554 FVJFFLCYQKEHRD-UWVGGRQHSA-N 346.416 1.324 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(Cl)ncnc3[nH]2)c1 587142018 IXJDSJRWRXNMPV-UHFFFAOYSA-N 327.728 1.460 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586893013 UGRILWKBFZTXCQ-YUMQZZPRSA-N 335.541 1.458 0 1 EDAF O=C1c2ccc(O)cc2O[C@](CO)(C(=O)O)[C@@H]1c1ccc(F)cc1 587358816 XNRZCIVUKIPGBC-PBHICJAKSA-N 332.283 1.706 0 1 EDAF CCc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1 205786333 SVENVMQUIGXOCN-UHFFFAOYSA-N 344.415 1.652 0 1 EDAF Cc1c(CO)c(CO)c2c3ccccc3c(N3CCOCC3)nn12 1857571141 AKJZDNBWVRUYEX-UHFFFAOYSA-N 327.384 1.617 0 1 EDAF COCCCN[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857645083 JKXXAKIYXNBKFF-MLGOLLRUSA-N 340.374 1.459 0 1 EDAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCO 4152601 FOJOQHOVNCIBPS-DOTOQJQBSA-N 344.367 1.879 0 1 EDAF Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCCc1ccccc1)c(C)[n+]2[O-] 102056119 CJDWWVNMHWXPHU-UHFFFAOYSA-N 337.379 1.696 0 1 EDAF CCN[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 29332848 VUQUWJWPLQKIBG-SNVBAGLBSA-N 348.378 1.442 0 1 EDAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(OC)cc1OC 104092573 HBPCFAZWNLYMGK-REQDGWNSSA-N 331.332 1.802 0 1 EDAF CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2[C@@H](O)CCCN21 26569457 BGGMJBAZWROVFT-VYDXJSESSA-N 341.411 1.514 0 1 EDAF O=C(O)CN1CN(Cc2ccccc2)S(=O)(=O)c2ccccc21 66258645 GPIUWHBCCBMJNN-UHFFFAOYSA-N 332.381 1.740 0 1 EDAF C[C@H]1C[C@@H]([C@@H]2CC[C@@H]3N2CCCC[C@]32OC(=O)[C@H](C)[C@H]2O)OC1=O 139179526 UWDIPKSFCOQITE-PDKNDOMISA-N 337.416 1.248 0 1 EDAF N[C@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@H]2CCCN=C12)C(=O)O 2356564482 QLEZIMRJCGVZAZ-MQYQWHSLSA-N 335.404 1.235 0 1 EDAF O=C(NCC1CCCCC1)[C@@H](Cc1ccccc1)N1C[C@@H](O)C1=O 28525211 LTTFKKJPBMQTTF-IAGOWNOFSA-N 330.428 1.497 0 1 EDAF COc1cc(C=C2C(=O)NC(=O)[C@]2(O)c2ccc(O)cc2)ccc1O 2356775291 KPLZJBWJPPXAJX-SFHVURJKSA-N 341.319 1.034 0 1 EDAF CCOc1cc2[nH]nnc2cc1C(=O)N[C@H]1CCCCN(CC)C1 26154303 NAGMSCQBIPINJM-LBPRGKRZSA-N 331.420 1.961 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCO[C@@H]1C2 27760364 DJOWCLQOXZPXAD-TZMCWYRMSA-N 325.796 1.134 0 1 EDAF CN(C)S(=O)(=O)CCNc1ncc2c(n1)CCN2c1ccccc1 65372081 MUIQPECAABPLPI-UHFFFAOYSA-N 347.444 1.474 0 1 EDAF COC(=O)c1ccc(CN2C(=O)[C@H](C)ON=C2c2ncccc2C)o1 61928325 NXFRWZKAVPUTND-NSHDSACASA-N 343.339 1.879 0 3 EDAF COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)SCC[C@@H]1O 143659991 MPHQSGJZCKVHOE-UFBFGSQYSA-N 336.365 1.920 0 1 EDAF CCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95676530 ZOKIFIDHVZYURK-JYJNAYRXSA-N 338.448 1.284 0 1 EDAF CC(C)c1ccc2c(c1)n(O)c(NCCN1CCCCC1)n[n+]2=O 377799874 DTUARTWFHZBIKT-UHFFFAOYSA-N 332.428 2.209 0 1 EDAF CC(C)C(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1 653819826 FBSHRTZQTFIVLO-UHFFFAOYSA-N 341.459 1.910 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2cnnc(O)c2[nH]1)C[C@@H]1CCCO1 587197498 PPZDTRCZVUWTCV-JTQLQIEISA-N 349.391 1.975 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](O)C(=O)c2ccccc21 587404895 SXKWWWMRCLBEFN-QFBILLFUSA-N 337.331 1.564 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1NNC(=S)N1 587610392 BWXNYBABIHGMJW-TUKIKUTGSA-N 343.364 1.031 0 1 EDAF CCOC(=O)[C@@]1(c2cnn(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430435 FMEZDHFEDDPYEL-ACJLOTCBSA-N 342.351 1.635 0 1 EDAF CC(C)(C)NC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 1772590981 JANFHGVTMNTQLJ-AWEZNQCLSA-N 345.447 1.559 0 1 EDAF COc1c(C[C@H](OC(C)=O)C(C)(C)O)c(=O)n(C)c2ccccc12 15149435 IWTBBJIDCIJISG-HNNXBMFYSA-N 333.384 1.792 0 1 EDAF biogenic CC(=O)OCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320917 NFGQZRPYZXUNLD-UHFFFAOYSA-N 327.296 1.437 0 1 EDAF CCN(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 169334028 LFXWGEVQRKTJHV-UHFFFAOYSA-N 345.794 1.503 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C[C@@H](O)COCc1ccccc1 169355513 GHFRKJQLGUMDMK-ALYAQQCSSA-N 327.380 1.371 0 1 EDAF O=c1[nH]n2c(=O)cc(-c3ccc4n[nH]nc4c3)[nH]c2c1-c1ccccn1 204405273 ZFLQGVMXTZVMEW-UHFFFAOYSA-N 345.322 1.316 0 1 EDAF C[C@@H]1C[C@@H]2OC(=O)[C@@H](CNCCCO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12 1857551538 OROUCHJATCSJLZ-FINPUMMZSA-N 325.449 1.323 0 1 EDAF N#CN1CC[C@@H](NC(=O)N2CCCN(Cc3ccccc3)CC2)C1 1857558450 FIFVRPXHZHLARI-QGZVFWFLSA-N 327.432 1.459 0 1 EDAF CCOC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1 1857584356 IZVWLUAGJAFCBF-DJYGCBNOSA-N 335.356 1.702 0 1 EDAF Cc1nc(CCNCCN2CCOCC2)cc(-c2cccs2)n1 1857590499 WISLNSNVFHSFMP-UHFFFAOYSA-N 332.473 1.978 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C)n3)c(F)c2)C(=O)O1 28100985 RBVNTDSGARDKGG-LBPRGKRZSA-N 333.323 1.176 0 1 EDAF CO[C@H]1[C@H]2[C@@H](O)O[C@]3([C@@H](OC(C)=O)CC(C)=C[C@H]1O)[C@@H]2CC3(C)C 2356720550 CPXYSVMVVCTVMY-WOGHDAOTSA-N 340.416 1.394 0 1 EDAF CCCCC[C@H](O)C=C[C@@H]1O[C@H](O)C[C@@H](O)[C@H]1CC=CCC(=O)O 2356732007 RJHNVFKNIJQTQF-QXUSFIETSA-N 342.432 1.989 0 1 EDAF CC1(C)S[C@H]2[C@@H](C(=O)O)N=C(Cc3ccccc3)N2[C@H]1C(=O)O 39417068 PSPRNQOVLYLHSA-AVGNSLFASA-N 334.397 1.701 0 1 EDAF in-vitro CC(C)N(C)C(=O)n1cnc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H]2C3)n1 45230177 INSZZQSHKBONKI-TUAOUCFPSA-N 326.422 1.549 0 1 EDAF N=c1[nH]c2nc(CSc3nnc(S)s3)nc-2c(Cl)[nH]1 587026072 UINYMUSKULBEMH-UHFFFAOYSA-N 331.839 1.803 0 1 EDAF CCOC(=O)[C@@H]1CCOC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452830 LVKPLLBTDSQNSX-JCGVRSQUSA-N 332.352 1.781 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958942 KGSRKKJUSGRDGL-NRFANRHFSA-N 341.458 1.472 0 1 EDAF CCOC(=O)Cc1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255403 NBEGLLXRXBFMCL-UHFFFAOYSA-N 329.356 1.674 0 1 EDAF COc1ccc(C=O)c(-c2nc3c(O)nc(S)nc3[nH]2)c1OC 587790944 DAGSCFJYAGYSEN-UHFFFAOYSA-N 332.341 1.844 0 1 EDAF C=C1N=C2N=CNN2C(C)=C1[C@]1(C)c2ccsc2CCN1C(N)=O 962717667 UUIRUAOFVHXTIH-INIZCTEOSA-N 342.428 1.906 0 1 EDAF CCNC(=O)NCc1ccc(OC[C@@H](O)CNC(C)C)c(Cl)c1 169336723 OANGQNDMIFFEGU-ZDUSSCGKSA-N 343.855 1.897 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2[N+](=O)[O-] 169371230 KBPSBXXEXKZSAG-XDQVBPFNSA-N 334.328 1.430 0 1 EDAF O=C(O)CCc1ncc2c(=O)[nH]c3cc(Br)ccc3n12 201415761 ZEDCCDVXWIERFN-UHFFFAOYSA-N 336.145 1.956 0 1 EDAF CC(C)(CO)[C@@H](O)C(=O)NCCC(=S)NCCc1ccccc1 1857597323 NUFIQLQBTTWNIB-HNNXBMFYSA-N 338.473 1.032 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C(C)OC2=O 253677800 FSAADCKCPUPCOH-LRDDRELGSA-N 334.324 1.169 0 1 EDAF O=C1N[C@@H]2Cc3nc4ccccc4c(=O)n3CC2=Nc2ccccc21 2356445576 FYFVFGNTMCARCV-OAHLLOKOSA-N 330.347 1.837 0 1 EDAF O=c1c(-c2ccccc2)c(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1=O 6892949 VFUZLIZAEYOJKW-HIFRSBDPSA-N 346.386 1.735 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCOC[C@H]2C1 58549455 IRWGUJLUNSNGHC-WDEREUQCSA-N 339.823 1.524 0 1 EDAF O=C([C@H](O)c1ccccc1)N1CCN(c2ccc3[nH]ncc3c2)CC1 28891570 LDDVFORMTQHFKD-GOSISDBHSA-N 336.395 1.945 0 1 EDAF CCCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2 104056992 PUQVVVLXUHBEAI-PFRQMTDMSA-N 340.423 1.803 0 1 EDAF CCCCN1C(=O)COC[C@@H](NC(=O)OCc2ccccc2)C1=O 29045367 VIRICNJFUNUAFA-CQSZACIVSA-N 334.372 1.467 0 1 EDAF COc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O 2356503883 XMNNGVMBGVEXTO-ABFRBSLYSA-N 328.368 1.098 0 1 EDAF N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@@H]21 2356837606 LLFCOUBUNFFWJV-DDHJBXDOSA-N 332.278 1.747 0 1 EDAF C[C@H](N[P@](=O)(O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 27180679 GNGBFOBTYAQKJQ-JQWIXIFHSA-N 342.288 1.220 0 1 EDAF COc1nccnc1N1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1 32593276 KGQBNBHPCDPQEG-UHFFFAOYSA-N 342.355 1.063 0 1 EDAF Cc1cccc2oc(Cc3nc(=O)cc(N4CCOCC4)[nH]3)nc12 84758370 ZJPZQLDGCXPJJA-UHFFFAOYSA-N 326.356 1.647 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)c3cccs3)CCN2C1=O 25178658 USEQVDAUYUOJKB-RWMBFGLXSA-N 349.456 1.382 0 1 EDAF biogenic O=C1c2ccc(N3CCOCC3)cc2-n2c1nc1ncccc1c2=O 95602899 WNIADOFGXUAGEH-UHFFFAOYSA-N 334.335 1.162 0 1 EDAF CC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 36368391 CTBOISXDFRSDRY-AYRXBEOTSA-N 346.412 1.288 0 1 EDAF biogenic Nc1nc(O)c2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2n1 587109653 QSVCTGRKFCMGPW-UHFFFAOYSA-N 339.233 2.025 0 1 EDAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCC4)cn1 147923787 WUWZGXBHGNDKQV-UHFFFAOYSA-N 337.387 1.094 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC[C@H](O)C1 13761071 ZXMWHBBPOHFOLA-JTQLQIEISA-N 328.796 1.544 0 1 EDAF CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(N)c2c1=O 13800967 FMROUKPWTDHLDR-UHFFFAOYSA-N 335.360 1.339 0 1 EDAF CS(=O)(=O)N(CC(=O)NCC(F)(F)F)c1ccccc1Cl 169340003 FIDFSQJOFAHHTD-UHFFFAOYSA-N 344.742 1.785 0 3 EDAF CO[C@H]1CN(C#N)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1 1857578137 FZTPNRYAJIZXCY-IRXDYDNUSA-N 339.399 1.339 0 1 EDAF Cc1cccc(-c2nnc3ccc(N4CCN(CCN)CC4)nn23)c1 1857618864 FQSYLEXRSATCSL-UHFFFAOYSA-N 337.431 1.180 0 1 EDAF N=c1nc(O)c2c(CNC(=O)COc3ccc(Cl)cc3)c[nH]c2[nH]1 1857769639 ZRDKQUDJRWNKIK-UHFFFAOYSA-N 347.762 1.425 0 1 EDAF CCOP(=O)(COCCOn1cnc2c(N)ncnc21)OCC 1546804 DQHTVFAMHUOBEF-UHFFFAOYSA-N 345.296 1.077 0 1 EDAF Nc1c(Cl)ncnc1NCCCNc1ncnc(Cl)c1N 1633618 YMZUTKAVZIOQJH-UHFFFAOYSA-N 329.195 1.652 0 1 EDAF COC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)Cl 4923313 ITWKMUABELCSFB-HOTUBEGUSA-N 334.706 1.350 0 3 EDAF COC(=O)[C@@]12COC[C@H](c3c1[nH]c1ccccc31)[C@]1(O)CNCC[C@@H]12 101695994 DOXPGQDQGREMMW-NCGUTPBLSA-N 342.395 1.047 0 1 EDAF O=C(Cc1ccccc1)N[C@H]1Cc2cccc(C(=O)O)c2OC1=O 27099967 BVGOOHXGUMAIJT-AWEZNQCLSA-N 325.320 1.574 0 1 EDAF CC(C)N1C(=O)CC[C@@H]1C(=O)N1CCN(Cc2ccccc2)CC1 20683682 CMSPHXPWIYZSPF-QGZVFWFLSA-N 329.444 1.730 0 1 EDAF Cc1coc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)n1 28087647 MKSVXAKCFQKGFZ-UHFFFAOYSA-N 335.341 1.482 0 1 EDAF CN(C)CCN1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@@H]2CC1=O 2356810859 BCDZUHDILFAVTO-QZTJIDSGSA-N 343.471 1.949 0 1 EDAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(C(=O)OC)cc2)CC1 61897926 DZGUQHLQSGNBEJ-CYBMUJFWSA-N 332.400 1.852 0 3 EDAF O[C@@H]1Cc2cc3c(cc2[C@@H]2NCc4c(ccc5c4OCO5)[C@@H]12)OCO3 13385541 DBJHCHBDQALOAS-BVGQSLNGSA-N 339.347 1.989 0 1 EDAF biogenic CC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1 82195967 XZEBYCUMNPVSQQ-UHFFFAOYSA-N 342.424 1.819 0 1 EDAF O=S(=O)(c1ccccc1)c1c(OCCCCCCO)no[n+]1[O-] 96906297 RSUWSADLNYOSMC-UHFFFAOYSA-N 342.373 1.072 0 1 EDAF Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@H]4CC[C@H]3CN4)nc21 653912916 WEPJXKWFNNWMFO-OLZOCXBDSA-N 329.448 1.722 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1C(=O)OC(C)(C)OC1=O)O2 587415071 YJURBWKXDWGOEC-QGZVFWFLSA-N 333.340 1.753 0 1 EDAF CCOC(=O)[C@@]1([C@H]2COCCC2=O)NCCc2cc(C)c(F)cc21 962378553 SVRGREDPCJFMSL-KBXCAEBGSA-N 335.375 1.644 0 1 EDAF CC(C)[C@H](N[C@@H](c1ncc[nH]1)c1nnnn1C1CCCCC1)C(=O)O 1857534560 HKQICVRFEBRMGT-STQMWFEESA-N 347.423 1.690 0 1 EDAF COc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@@H]2O)cc1 2356359585 NZRJASHOKZGMKT-FGTMMUONSA-N 348.443 1.220 0 1 EDAF O=C1NC(=O)C(COCc2ccccc2)(COCc2ccccc2)N1 6580155 BVULNKMEGFNTBI-UHFFFAOYSA-N 340.379 1.998 0 1 EDAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H](C1)N2C 100771519 FRQMNJFBOJQRAQ-OSBVNOIJSA-N 337.416 1.580 0 1 EDAF endogenous,in-man O=C(C[C@H]1CCNC[C@@H]1Cc1cc(C(=O)O)on1)NCc1ccco1 2356855247 RBHWMWKYTNZASA-NEPJUHHUSA-N 347.371 1.441 0 1 EDAF CO[C@@H]1C(=O)CC[C@](O)(CCl)[C@]1(O)[C@@]1(C)O[C@H]1CC=C(C)C 13368892 NZVBMSJIHBRYNA-XFIYOXNOSA-N 332.824 1.579 0 1 EDAF biogenic Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)sc3c2)n1 71280847 UPKCVHNIZODZBW-UHFFFAOYSA-N 346.441 1.757 0 1 EDAF O=S1(=O)N[C@H](Cc2ccccc2)COc2cc(NCCO)ccc21 72138286 IOFDWQXAFXWMSL-OAHLLOKOSA-N 348.424 1.373 0 1 EDAF COc1ccc2c(c1O)[C@]13CC[C@@H](O)[C@]4(O)O[C@H]2C[C@]14N(C)CC3 137071546 NMGRHDVDQIALMW-XNKXANNVSA-N 333.384 1.031 0 1 EDAF CNC[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@H]1C 95854627 XJHVRUWFSLOUIR-DVOMOZLQSA-N 335.448 1.192 0 1 EDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3cccn3C)c1[nH][n+]2=O 377841251 ORAPKESSBHEAKJ-UHFFFAOYSA-O 338.347 1.698 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H]4CCNC4)ccc1c23 653720281 REAVROUHDHXSOE-LLVKDONJSA-N 345.424 1.460 0 1 EDAF COC(=O)c1cnc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587434858 BOIJGJFRCYXSRO-HWPZZCPQSA-N 326.308 1.761 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1cccnc1Cl 587368125 BRGAAGSNFHFPLK-UHFFFAOYSA-N 331.719 1.666 0 1 EDAF Oc1nc(O)c2ccc(-c3ccc(N4CCOCC4)cc3O)nc2n1 587556680 CMHGNMWSITZOMW-UHFFFAOYSA-N 340.339 1.645 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3ccc(Br)c(O)c3[nH]2)[C@H]1C(=O)O 587970992 QCUGZJDYUDZOIT-POBXSPIYSA-N 341.117 1.530 0 1 EDAF CCC(=O)[C@@H]1C(=O)OC(C)=C[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962918525 IHMGQNSMSUIOLS-JCKWVBRZSA-N 347.342 1.676 0 1 EDAF COc1c2occc2c(CN(CCO)CCO)c2ccc(=O)oc12 5998699 NVWWBBXIRQPBQU-UHFFFAOYSA-N 333.340 1.334 0 1 EDAF O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)c(O)c2c1=O 13649720 LBSJLFXLZZDFBN-UHFFFAOYSA-N 347.346 1.289 0 1 EDAF CN1CCC(N2CCC[C@H](C(=O)NCCCn3cccn3)C2)CC1 15065359 UHRKDFMHEDBSJK-INIZCTEOSA-N 333.480 1.196 0 1 EDAF CCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 19898617 WASXVRSKFWQIIC-GYSYKLTISA-N 346.305 1.779 0 1 EDAF CN1CCN(c2nc(COc3cccc(Cl)c3)nc(=N)[nH]2)CC1 1857575406 PGDKRINPWAQWOE-UHFFFAOYSA-N 334.811 1.268 0 1 EDAF CCOC(=O)Cc1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 233402 XIBFCWQUVNEVTB-PHIMTYICSA-N 346.387 1.037 0 1 EDAF CC(C)(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@@H]1O 2356295102 FQUJFJQJHIJWSS-KSTCHIGDSA-N 329.828 1.588 0 1 EDAF Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C4OCCO4)C=C[C@]3(C)O2)cc1 101800381 OZQGQHHXGDWLDC-QZCPTFHJSA-N 341.363 1.571 0 1 EDAF CC[C@H]1[C@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100376972 CJDRUOGAGYHKKD-LDZHKDQFSA-N 326.440 1.555 0 1 EDAF in-man CCn1cnc2c(Nc3ccc(OC)cc3)nc(NCCN)nc21 28016444 TUSOCMWSVSCGKB-UHFFFAOYSA-N 327.392 1.969 0 1 EDAF Cc1nc2ccc(CSC(=S)N3CCN(C)CC3)cc2c(=O)[nH]1 28338989 LLJKJLMNOXGHDX-UHFFFAOYSA-N 348.497 1.997 0 1 EDAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32 36422877 KPWKPPYUQLHPDZ-MRGVQOGQSA-N 332.352 1.461 0 1 EDAF COCCN1C(=O)COCc2ccc(-c3cccc(C(N)=O)c3)cc21 74375863 IUHOTNAVTXLIQR-UHFFFAOYSA-N 340.379 1.962 0 3 EDAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCO)CC1 43120231 BGUPBAJOPHUCTR-UHFFFAOYSA-N 327.812 1.117 0 1 EDAF CCOC(=O)CCc1nc2nc(N3CCC[C@@H]3C)ccc2[nH]c1=O 82231301 PIHWUOIPYRJXSW-NSHDSACASA-N 330.388 1.803 0 1 EDAF C[C@@H]1CC[C@H]2[C@@H]1[C@@H]1[C@H](/C(=C/C=C/[C@@](C)(O)CO)CO)C[C@@H](O)[C@]21C 145393624 GIAJQQXGPSGSCL-RNVLVUCNSA-N 336.472 1.884 0 1 EDAF CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95904272 OBEUGXKLALYBFY-XHSDSOJGSA-N 336.436 1.055 0 1 EDAF CCCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21 299866786 PIOSCJWOAKONIN-UHFFFAOYSA-N 328.372 1.903 0 1 EDAF O=c1c(-c2ccnc(N3CCCC[C@@H]3CO)n2)cnc2sccn12 299849918 MJUVLQOPXDBMQD-LLVKDONJSA-N 343.412 1.564 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Br)ncc2[nH]1 587971326 ZPHWHXHYYLGPIM-RNLVFQAGSA-N 326.106 1.219 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1cccn1S(C)(=O)=O)[C@@H](C2)C3=O 587451485 YPBQJLVSVNSHAK-MEDUHNTESA-N 333.365 1.793 0 1 EDAF NNC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658261 NDYGPTHQXDQBIX-UHFFFAOYSA-N 332.335 1.938 0 1 EDAF Cc1cc2c(cc1O)[C@@](C)(c1ccc(C(=O)O)[nH]1)N[C@H](C(=O)O)C2 963491928 OEYJKTDFGXJJKA-SJCJKPOMSA-N 330.340 1.589 0 1 EDAF CSCC[C@H](NC(=O)c1ccccc1)C(=O)SCC(=O)O 1772646763 IMMYGLVCTZCNDL-NSHDSACASA-N 327.427 1.883 0 1 EDAF CCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)nc(N)cc12 13650485 RDHPKJFYDRPTIP-UHFFFAOYSA-N 344.394 1.142 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1 3581208 AANTYZRUJFNZFI-UHFFFAOYSA-N 344.314 1.681 0 1 EDAF in-vivo O=C(CN1CCN(Cc2ccccc2Cl)C1=O)N1CCOCC1 428416 JSBRRACDFUHLHJ-UHFFFAOYSA-N 337.807 1.436 0 1 EDAF CC(=O)NC[C@H]1CC(c2cc(F)c(N3CCOCC3)c(F)c2)=NO1 26819441 CYYHRXRIXCOJRE-GFCCVEGCSA-N 339.342 1.431 0 1 EDAF CC(C)CN1CCN2[C@@H](C1)CN(Cc1ccccc1)C[C@]2(C)CO 2356438468 HFYVPOSVWVBQOC-VQTJNVASSA-N 331.504 1.895 0 1 EDAF CCOC(=O)C1(C(=O)OCC)CN(CC)CN(c2ccccc2)C1 31905325 OGWRZIKWNNEAKG-UHFFFAOYSA-N 334.416 1.899 0 1 EDAF COc1ccc(-c2cc(CO[C@H]3CC(=O)[C@@H]4OC[C@H]3O4)on2)cc1 1911574875 GBTVMFROGGZHNB-GVDBMIGSSA-N 331.324 1.950 0 1 EDAF O=C1COc2c(cc(O)cc2[C@@H](O)CNCCCc2ccccc2)N1 1911577662 SXCHMXHRTDZNST-KRWDZBQOSA-N 342.395 1.979 0 1 EDAF Cc1ccccc1OC1CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)CC1 77355406 LLPUDCXQERTSEB-UHFFFAOYSA-N 329.356 1.055 0 1 EDAF CC(=O)N[C@H]1CCN(c2ncc(C)c(NCCc3ccccn3)n2)C1 82203499 NHOKXGYYPHUDBV-INIZCTEOSA-N 340.431 1.549 0 1 EDAF CCOC(=O)N1[C@@H](c2ccco2)[C@@H](CO)C[C@]12CCCCNC2=O 299851771 JOXSHMNAIIKDHQ-MRRJBJDNSA-N 336.388 1.830 0 1 EDAF CCCS(=O)(=O)N1C[C@H](N(C)Cc2ccco2)[C@H]2OCCC[C@H]21 299843325 QTCCSLYFNLRKAP-PMPSAXMXSA-N 342.461 1.683 0 1 EDAF CCCOc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1Br 586892427 SESJZPSBUNFYKA-ZYHUDNBSSA-N 345.193 1.501 0 1 EDAF Nc1nc(O)c2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2n1 586914292 ZBMNFAOHRONWDS-UHFFFAOYSA-N 327.344 1.443 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(Br)ccnc2[nH]1 587970574 KPNVKSSABMJKEB-FPFOFBBKSA-N 326.106 1.219 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3cc(OC)ncc3[nH]2)cc1 586920031 DKUMVAXUSYMPOF-UHFFFAOYSA-N 333.369 1.949 0 1 EDAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1 586971908 AWXOPCSSNNWDPU-ZDUSSCGKSA-N 342.428 1.828 0 1 EDAF CO[C@@H]1C[C@H]([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@H](OC)O1 963511052 SHICPDKKQQWLLQ-ZKRLBSCHSA-N 337.372 1.322 0 1 EDAF COC(=O)/C=C/CNc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 1857576646 NNOZRPWHHOUDSB-SNAWJCMRSA-N 332.809 1.731 0 1 EDAF O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1Cl 2356384681 WFGXJAWTSAQXOP-CWVYHPPDSA-N 335.791 1.352 0 1 EDAF O=C(Cn1c(=O)n(C[C@H]2CS2)c2ccccc21)N1CCCCC1 4904790 ZOYAHMWCMWJQKQ-ZDUSSCGKSA-N 331.441 1.931 0 3 EDAF CC(=O)N[C@@H](C)c1ccc(CN2CCN(c3ncccn3)CC2)cc1 27999828 LXOTVOIBUHJAQB-HNNXBMFYSA-N 339.443 1.996 0 1 EDAF O=C(NCC1(COc2ccccc2)C[C@@H](O)[C@H](O)C1)C1CCCC1 2356298720 XCFCRBDUJNNAKN-IAGOWNOFSA-N 333.428 1.874 0 1 EDAF CCOC(=O)CCC(=O)OCC(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 101632078 VODHMAGXODGYJX-SYQHCUMBSA-N 325.405 1.814 0 1 EDAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1ccc[nH]1 29056997 FBZAOBSDYCUZGG-QGZVFWFLSA-N 341.411 1.339 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@](C)([C@@H]1CC[C@](C)(O)[C@H](O)C1)O2 26493918 UZFNIGMSWUTAOE-CVDRPOFXSA-N 336.384 1.999 0 1 EDAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1cccc2c1OCCO2 61905530 PXLPAUYYAGDUBM-GOSISDBHSA-N 332.400 1.979 0 3 EDAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356760489 NJSZAOQCCDFSCR-AGCIWZEPSA-N 348.436 1.424 0 1 EDAF COc1cc2[nH]c3nc(N)nc(N4CCOCC4)c3c2cc1OC 221382622 HAOIUAZCUVAESC-UHFFFAOYSA-N 329.360 1.547 0 1 EDAF C[C@@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O 45288125 CANDRMATFQVMGD-ZDUSSCGKSA-N 348.834 1.946 0 1 EDAF CC[C@H](CO)Nc1nc(NCc2cccnc2)c2ncn(C)c2n1 95564362 OAEIXFAHSCLGRA-GFCCVEGCSA-N 327.392 1.553 0 1 EDAF CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1 95562659 IVYWKCAOPCHVMX-UHFFFAOYSA-N 346.416 1.450 0 1 EDAF CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)NC(=O)C3)c1 653704591 HIDRUDHZRXVWGW-UHFFFAOYSA-N 330.365 1.538 0 1 EDAF COC(=O)Cc1cc(OC)n(-c2cc(O)cc(C(=O)O)c2)c1OC 587927550 WJFLYFNGHGJVPP-UHFFFAOYSA-N 335.312 1.614 0 1 EDAF COC(=O)C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587867485 FXSQGHBZWBPIIH-UHFFFAOYSA-N 329.234 1.786 0 1 EDAF O=C(CNc1ccccc1)NC[C@@H](O)CN1CCc2ccccc2C1 1772593395 HXTPDIPRABNALG-LJQANCHMSA-N 339.439 1.634 0 1 EDAF CC(C)[C@H](NC(=O)c1cn(C/C=C/c2ccccc2)nn1)C(N)=O 12591879 QDWRBNQOEDJRLA-PPYMECGQSA-N 327.388 1.231 0 1 EDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccco3)C(=O)C[C@@H]12 206392550 BGTWLIOMENITIS-CYBMUJFWSA-N 340.335 1.894 0 3 EDAF CCCNC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 101242213 FJDRIMCESNQYSC-AYMQEEERSA-N 332.425 1.556 0 1 EDAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](O)[C@@H]2O 2356428090 XHPGELPUEMYJGR-FGTMMUONSA-N 348.351 1.946 0 1 EDAF C[C@H](NC(=O)[C@@H](N)Cc1ccc(Oc2ccccc2)cc1)C(=O)O 28470366 ZJJHOIVNJHRFSI-LRDDRELGSA-N 328.368 1.938 0 1 EDAF C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1SCC3 27413136 FMQRPQKLHMSZDU-WRWORJQWSA-N 349.387 1.480 0 1 EDAF CO[C@@H]1CC[C@]23c4cc5c(cc4CO[C@@]2(O)CN(C)[C@@H]3C1)OCO5 2356665219 YLLIHACLDBWTNX-BTPDRXCOSA-N 333.384 1.385 0 1 EDAF CC(C)NC(=O)Nc1c(C(=O)O)cnn1C[C@@H](O)c1ccccc1 28702079 PDIVUHDWEOSWKT-CYBMUJFWSA-N 332.360 1.845 0 1 EDAF CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 504647193 GMLREHXYJDLZOU-YLWMSMLNSA-N 327.380 1.418 0 1 EDAF biogenic NC1=NC2(CCCCC2)N(OCCCOc2ccccc2)C(N)=N1 72111041 SKLBDXCGGPLAAM-UHFFFAOYSA-N 331.420 1.993 0 1 EDAF CCOC(=O)[C@](Cc1ccco1)(NC(C)=O)C(=O)NCc1ccco1 36440284 NHEINUFLJJQKTD-QGZVFWFLSA-N 348.355 1.170 0 1 EDAF O=C(Nc1cnccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O 140942650 PFDVIMSWMQLRQB-MFKMUULPSA-N 339.355 1.772 0 1 EDAF CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95677868 TWVDNKQJDYICCW-SQWLQELKSA-N 336.436 1.226 0 1 EDAF O=[n+]1[nH]c2c(I)cnn2c2cc(Cl)ccc21 377845075 DDBNILZCRADAFM-UHFFFAOYSA-N 347.523 1.988 0 1 EDAF Cc1cc(C)cc(CN2C[C@@H]3[C@@H](COC[C@@H]3N3CCN(C)CC3)C2)c1 299842121 DIMCCYIMJAQYGE-NJYVYQBISA-N 343.515 1.998 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cnc(C(F)(F)F)[nH]c-2n1 586942171 HQQHWKUNGDNFKZ-UHFFFAOYSA-N 337.327 1.195 0 1 EDAF CCOC(=O)Cn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587432940 SVLSGJRADJEHCD-FZKQIMNGSA-N 342.351 1.944 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1ccc(F)c(F)c1 587368478 QUTRAAVUHFXEMJ-UHFFFAOYSA-N 332.266 1.895 0 1 EDAF Oc1cc(O)nc(SCc2nc3cc4nc(O)[nH]c4cc3[nH]2)n1 586966801 NSSCPHFSJDKDJC-UHFFFAOYSA-N 330.329 1.638 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccnc(Cl)c2[nH]1 586937414 DHFQIGCOYFTZES-ZETCQYMHSA-N 340.796 1.384 0 1 EDAF COc1cc(CN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc(OC)c1 169291692 QUMVESOWCHBEEV-PIYASDGXSA-N 325.408 1.964 0 1 EDAF C[C@H](Oc1ccccc1Cl)C(=O)NN1C(=O)CC(=O)N=C1S 6485477 GVMHPIOEAXNNKO-ZETCQYMHSA-N 341.776 1.183 0 1 EDAF CN1C[C@H](N2C(=O)CCC2=O)C[C@H]1c1nc(-c2cccnc2)no1 2356288268 ZMYAMTIFVXLACN-NEPJUHHUSA-N 327.344 1.026 0 1 EDAF Cc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccccc2)n1 114078584 CJTYZSXAGJVLIH-UHFFFAOYSA-N 336.399 1.920 0 1 EDAF CC(C)C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccs1 61927160 CARQWMJUJPVOOS-ZDUSSCGKSA-N 330.431 1.200 0 3 EDAF CC(=O)OCCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@H]1O 2356453948 RPIJRIYTAGVOJO-MIGQKNRLSA-N 328.405 1.730 0 1 EDAF CO[C@@H]1C[C@]23c4cc5c(cc4CCN2CC[C@H]3C[C@H]1O)OCCO5 2356625724 WZZWOAHYASKMAX-LZBRWLDZSA-N 331.412 1.701 0 1 EDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCCC3)[C@H]2O)n1 2356744165 IJKLACDSJFLFAZ-SFFUCWETSA-N 335.448 1.696 0 1 EDAF C[C@@H]1c2n[nH]c3c(O)c4c(c(c23)[C@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-4 2356751582 TUQCSNGUZSFMMS-YSPPEPTASA-N 338.319 1.697 0 1 EDAF O=C(O)C=CNC(=O)c1ccccc1NC(=O)c1ccc(O)cc1 2356835453 KSAUXGNLQYVVHQ-UHFFFAOYSA-N 326.308 1.973 0 1 EDAF COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1 72107254 FFVBSGZLAAZZRJ-UHFFFAOYSA-N 348.380 1.993 0 1 EDAF Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@@H](O)C1 1911570589 GPPGVZHRGKGFMG-DTORHVGOSA-N 332.751 1.945 0 1 EDAF C[C@@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccccc3)c(=O)n21 82211566 RBIOYUTXTKMLMI-GFCCVEGCSA-N 326.400 1.867 0 1 EDAF CCc1nc(C(=O)N[C@@H](C)C(=O)OC[C@@H]2CCCN2C)cs1 82070866 UQWZBRFIESMVHN-QWRGUYRKSA-N 325.434 1.461 0 1 EDAF NCCCNc1ncc(C(N)=O)n2cc(-c3ccc(Cl)cc3)nc12 96269914 KMDZJODRFCWAPG-UHFFFAOYSA-N 344.806 1.909 0 1 EDAF CC1CCN(C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)CC1 618013535 VVFCTUKWVOESNM-KEYYUXOJSA-N 330.432 1.453 0 1 EDAF CC(C)(C)OC(=O)NCc1nc(-c2nc3c[nH]c(=N)[nH]c-3n2)cs1 587014088 JSWWYBVVQXMTET-UHFFFAOYSA-N 347.404 1.865 0 1 EDAF Cc1cc2c(cc1O)[C@@](C[C@@H](C)N)(c1ccco1)N[C@H](C(=O)O)C2 963511799 VDEFZVNWTUIBEB-VZSAFFHGSA-N 330.384 1.873 0 1 EDAF COc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 169301780 QBIXQUUWHHOLLI-XHJXRLMESA-N 345.351 1.375 0 1 EDAF CCOC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1c3ccccc3[C@@H]2N1N=O 169349254 JWMWIJRNSVXAAK-AJNGGQMLSA-N 343.339 1.334 0 1 EDAF O=C(Cc1ccccc1)Nc1n[nH]c2ccc(-n3c(O)c[nH]c3=O)cc12 169720392 WIPVOTCWCILSOJ-UHFFFAOYSA-N 349.350 1.929 0 1 EDAF O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@H](C1)O2 1857617220 AOTGJQBTSRWKLP-JYJNAYRXSA-N 345.399 1.167 0 1 EDAF C/C=C/C=C/C(=O)O[C@H]1CCC=C[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 253951361 TXPRZPDVUZCNLB-KYPSJKBDSA-N 338.400 1.814 0 1 EDAF CNC(=O)[C@@H](CC(C)C)N1CCC[C@@H]1C(=O)NCCc1ccccn1 2356317621 HAWZREWGLQRNPD-IAGOWNOFSA-N 346.475 1.365 0 1 EDAF C[C@]12C(=O)O[C@@H]3C[C@@H]4[C@@H]5OC(=O)C=C5CC[C@@H]4[C@@]4(CC[C@@]1(O)OC4)[C@@H]32 2356336151 HBULZWGUSKUARX-VKMNAZDLSA-N 346.379 1.315 0 1 EDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CN[C@@H]2CC[C@H](O)C2)[C@]2(O)C[N@]12 2356370362 OWYLLOHDZAVQNA-CNXCQRJLSA-N 344.455 1.498 0 1 EDAF CC(C)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3F)C2)C1 2356634882 NOESSWKUSBUTMW-KRWDZBQOSA-N 333.451 1.805 0 1 EDAF CC1(C)Oc2ccc(-c3nnn[nH]3)cc2[C@@H](N2CCCC2=O)[C@@H]1O 27555600 IZUYPKQHUKWZNZ-KGLIPLIRSA-N 329.360 1.062 0 1 EDAF COC(=O)[C@]1(CC(=O)c2cc(O)ccc2O)CC[C@@H]([C@@H](C)CO)O1 2356728505 LSZVUGCMASOQBS-GLZQIGESSA-N 338.356 1.390 0 1 EDAF CCOC(=O)[C@@H](C[C@@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356810478 AYCQHRWRVMUNOZ-CHWSQXEVSA-N 326.345 1.956 0 1 EDAF CCOC(=O)C[C@H](c1nnn[nH]1)c1c[nH]c2cc(OC)c(OC)cc12 27766126 LNXPDDMCESJLCG-JTQLQIEISA-N 345.359 1.783 0 1 EDAF CC[C@H](C)[C@H](NC1=C(Br)C(=O)O[C@@H]1OC)C(=O)OC 1857565000 ATFHUJSRSRUBAQ-AYVHFIHESA-N 336.182 1.300 0 1 EDAF c1ccc(Cc2noc(-c3cn(CCN4CCOCC4)cn3)n2)cc1 40834597 ZLHATPATVVIJOY-UHFFFAOYSA-N 339.399 1.856 0 1 EDAF O=C(NC1CCCCC1)c1cccn(CCN2CCOCC2)c1=O 84635259 QUJUVKLBWROPMP-UHFFFAOYSA-N 333.432 1.243 0 1 EDAF COc1ccc2cccc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)c2c1 98209557 YMSWTHCRKDTGCQ-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCCC1 95585633 STEKXUJMQOKLQV-LLVKDONJSA-N 341.415 1.966 0 1 EDAF in-vitro CO[C@H]1C=CC2=CC(=O)N3C[C@H](O)c4cc5c(cc4[C@]23C1)OCO5 238768266 KSPOUMZGYKWPPF-MIUNTBIASA-N 327.336 1.401 0 1 EDAF CC(C)C[C@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)C[C@H](N)C(C)C 95635567 IUVBKBWWRUPUTB-MJBXVCDLSA-N 343.468 1.260 0 1 EDAF in-vitro CCCCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473133367 YWKPBSUVKLUNBY-UHFFFAOYSA-N 328.133 1.444 0 1 EDAF COc1cncc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c12 586952589 IYOFUKSQCMQPAP-UHFFFAOYSA-N 338.433 1.965 0 1 EDAF CC(C)(SCC(=O)O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586960512 WXEGCVVZAANIHO-UHFFFAOYSA-N 330.387 1.863 0 1 EDAF CCS(=O)(=O)NCCCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586942922 TUYDHBGNDYXGFW-ZDUSSCGKSA-N 325.394 1.159 0 1 EDAF O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)Cc1ccccc1 13763662 QLRDNMBHKRTEQO-UHFFFAOYSA-N 330.365 1.985 0 1 EDAF COC[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)nc2)n1 204410827 BEJBHEHVZHBBRU-LBPRGKRZSA-N 342.321 1.654 0 1 EDAF C[C@@H](CN(C)C)NC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1 769426 DXOVLWISKPAEDX-SCLBCKFNSA-N 332.448 1.560 0 1 EDAF Cn1nc(C(=O)N2CCCC2)c2c1-c1ccccc1S(=O)(=O)C2 6839520 OWUQPFOZDMFSNM-UHFFFAOYSA-N 331.397 1.610 0 1 EDAF CCc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(=O)n2[nH]1 103695824 KNXVTFYCIORBDM-UHFFFAOYSA-N 339.402 1.151 0 3 EDAF CN1CCN(CCCNC(=O)[C@]2(C)CON=C2c2ccccc2)CC1 22027760 ODAKMPWSRFDWRU-LJQANCHMSA-N 344.459 1.181 0 1 EDAF O=C(O)CN1CCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O 26577683 XTSOOWSZQOXSCQ-GJZGRUSLSA-N 348.399 1.128 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3ccccc3OC[C@H]1O2 2356494650 LHODSVNVYKDYSJ-RDTXWAMCSA-N 328.320 1.933 0 1 EDAF O=C1O[C@H](c2ccoc2)C[C@@H]2[C@@H]1CC[C@H]1[C@@H]2[C@H]2C=C[C@@]1(O)C(=O)O2 2356596622 OKIIUWUOOIYUGL-JKMTWNBGSA-N 330.336 1.753 0 1 EDAF C[C@H](C=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)[C@H](C)O)C[C@H](C)[C@@H](C)O 2356666582 CSOXWJGKEHOXPA-VYPICFABSA-N 326.433 1.060 0 1 EDAF COC(=O)c1cnc(NC(=O)[C@@]2(C)CCCN(C(C)=O)C2)s1 61908467 HNPZNYRSQMQYFF-AWEZNQCLSA-N 325.390 1.517 0 3 EDAF COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@H](N3CCCC3=O)CN1CC2 45337646 INWWWTILZXHHJN-BZUAXINKSA-N 345.443 1.325 0 1 EDAF CCc1nc(C(=O)N[C@@H](C)C(=O)NCCCN2CCCC2)cs1 82070690 AGGOTDVXQNEENZ-LBPRGKRZSA-N 338.477 1.426 0 1 EDAF C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@]3(O4)[C@H]12 195456563 RQULTYIEQUNDLH-RXWITCLRSA-N 343.335 1.165 0 1 EDAF O=C(NCc1ccco1)[C@H]1C[C@@H]2CCN(c3nncs3)C[C@H]2O1 96066119 BZNZGGFFFHHHNV-CYZMBNFOSA-N 334.401 1.431 0 1 EDAF COC(=O)c1nnn(-c2c(C)[nH]c3cc(F)ccc23)c1C(=O)OC 587636155 SDZSUDJQXZDDAU-UHFFFAOYSA-N 332.291 1.769 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587224375 IHPYPWYHRSWMHT-MRVPVSSYSA-N 346.778 1.454 0 1 EDAF NS(=O)(=O)c1cccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c12 587087609 FAIMYIMGMKTHNE-MRVPVSSYSA-N 342.371 1.960 0 1 EDAF Oc1ncnc2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc12 587085551 ZILPDKCBMGLHQS-UHFFFAOYSA-N 331.767 1.886 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(C=C(CN)N(C)CC1=O)CC2=O 587475155 JSVJSCFTUJVGED-GOSISDBHSA-N 330.384 1.406 0 1 EDAF COC(=O)c1ccc(N)c([C@H]2NCCc3c(C(=O)O)cccc32)c1 963119360 DMXQHIWEYFJSBF-INIZCTEOSA-N 326.352 1.989 0 1 EDAF C[C@H]1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)C[C@@H](C)O1 13136222 DQDNRELJGUFAFU-PHIMTYICSA-N 335.791 1.793 0 3 EDAF C[C@@H](O)c1nccc(N2CCN(c3nc4cnccc4o3)CC2)n1 13472171 OVHBJXLSBGQTDH-LLVKDONJSA-N 326.360 1.393 0 1 EDAF N=[S@@](=O)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 26946243 LHCFBZFLYJMOPG-IZHWHUGBSA-N 346.408 1.904 0 1 EDAF CCO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 2356450194 KUFPZVJSFSQILK-CVRZQRFUSA-N 334.409 1.069 0 1 EDAF COc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1 28566200 VTHDEEKDBWJLIH-UHFFFAOYSA-N 337.792 1.969 0 1 EDAF COc1ccc([C@H](COCCO)[C@@H](O)c2ccc(O)cc2)cc1O 2356542882 BFPCCJYFGYUYIZ-YJBOKZPZSA-N 334.368 1.933 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3c(C)noc3C)[C@H](O)[C@@H]2O)n1 2356780179 OAKIRGKFCCKGBQ-PLYYQAHHSA-N 347.415 1.274 0 1 EDAF CO[C@H](Cc1ccc(O)c2c1[C@H](C[C@@H](O)[C@H](C)O)OC2)C(C)(C)O 2356790610 FTRQCIMMGHWQLZ-PHKINGBFSA-N 340.416 1.424 0 1 EDAF CCN(CC)C[C@@](C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1 72108750 ZMTPAAHDZUSVGP-ORAYPTAESA-N 335.444 1.964 0 1 EDAF CNCCN(C)Cc1nnnn1-c1ccc(OC(F)(F)F)cc1 1911582995 GYGXRWOKSLVREO-UHFFFAOYSA-N 330.314 1.212 0 1 EDAF CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1 45389169 RQKNHGJPORHAPH-UHFFFAOYSA-N 327.361 1.657 0 1 EDAF N[C@@H](CCC1=CN2CCCC[C@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 139926846 FCKFWNBMOKKZJC-RFGFWPKPSA-N 335.404 1.235 0 1 EDAF CN1CCCN(c2nc(-c3ccncc3)cnc2NCCO)CC1 45336835 QQNMOYJOWGKMCM-UHFFFAOYSA-N 328.420 1.085 0 1 EDAF CCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)O 45349041 AUMPNGJVHLRSII-AUECHBEKSA-N 332.400 1.966 0 1 EDAF CN1O[C@H](n2cc3cc(-c4ccccc4)oc3nc2=O)C[C@H]1CO 299845521 CUTCVWQUCQRXDV-ZFWWWQNUSA-N 327.340 1.783 0 1 EDAF Cn1cc(CN2CC[C@H]3[C@@H]2CCN3Cc2ccc3c(c2)OCO3)cn1 299842038 BUYIAZAZISWPHK-IRXDYDNUSA-N 340.427 1.998 0 1 EDAF COC(=O)[C@@H]1N2CCC(CC2)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437187 FPDHTGBFDOKINQ-FMEYXAORSA-N 343.379 1.449 0 1 EDAF Cc1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2n1 586960215 WOHSRNHZUKJFHX-OAHLLOKOSA-N 332.385 1.735 0 1 EDAF COC(=O)C[C@@]1(c2cnn(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433447 YKCSWSJHXSGWTC-ACJLOTCBSA-N 342.351 1.635 0 1 EDAF Cc1c(F)ccc2c1[C@](CS(N)(=O)=O)(C(F)(F)F)NCC2 962374588 LHIRHLKCLKVKDJ-LLVKDONJSA-N 326.315 1.326 0 1 EDAF COCCNC(=O)[C@@]1(C(F)(F)F)C/C(=C/CCO)CCCO1 13829222 ZSWAOQKRCRLIKI-RVFSUOIPSA-N 325.327 1.559 0 1 EDAF CCOC(=O)c1cnc2nc(NCc3ccc(C)cc3)nn2c1O 6206828 ZTMWZLXQZMCPKT-UHFFFAOYSA-N 327.344 1.927 0 1 EDAF O=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2nc(O)n1O 1857552111 DQUAWQZHIRUXSR-UHFFFAOYSA-N 333.325 1.140 0 1 EDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@@H](O)CC(=O)O)CC[C@@H]1O 2356316969 GITKLRWRJMRRKJ-UTSKFRMZSA-N 345.480 1.805 0 1 EDAF CCC[C@@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O)C(=O)O 108741821 ODAIHABQVKJNIY-PDWCTOEPSA-N 340.420 1.462 0 1 EDAF CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12 103261387 FTDUCDNGVCWREJ-UHFFFAOYSA-N 340.387 1.819 0 1 EDAF Cn1ccc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1 58563696 SGCIVAJSWROLHV-UHFFFAOYSA-N 330.363 1.200 0 1 EDAF COc1ccc(OC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1 114579848 UALPSXDNQOJDEZ-CQSZACIVSA-N 343.383 1.942 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(C)cn3)[C@H]2O)cc1 2356720497 BOYCPZSMVMJNRT-DZVNLGKHSA-N 345.399 1.016 0 1 EDAF O=C(Nc1ccccc1)N1CCn2c(nnc2C2CCNCC2)C1 71985304 YHGVQOOBCXWXFD-UHFFFAOYSA-N 326.404 1.793 0 1 EDAF COc1cc2c(cc1OC)[C@H](c1ccc(S(N)(=O)=O)cc1)NCC2 84757916 ILYZTAPALYJTGK-KRWDZBQOSA-N 348.424 1.586 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CC(=O)N3C[C@@H]2O 85730407 HZOHTLMLLIVQEA-ODYMNIRHSA-N 343.379 1.690 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](OC)C[C@@H]1N2C 40488669 VNEKUWYFDGAWFS-QXKUPLGCSA-N 333.384 1.493 0 1 EDAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NC[C@@H](C)O 82219273 WRQZGFJSRLAPIL-NNVGZMSGSA-N 326.437 1.236 0 1 EDAF O=C1Nc2ccccc2C(=O)N(C2CCCC2)[C@H]1C(=O)NC1CC1 199248795 UEKMHWGIEUUYOI-HNNXBMFYSA-N 327.384 1.671 0 3 EDAF O=C1C[C@@H](O)[C@H]2CS[C@H]([C@@H]3CSC(c4ccccc4O)=N3)N12 238783066 AJNLNHJZGOBYNM-PETRGTFGSA-N 336.438 1.289 0 1 EDAF COC(=O)C[C@@]1(c2cnccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435724 IUIZYWQWJGDPCK-KZULUSFZSA-N 340.335 1.691 0 1 EDAF CN1CCc2c(sc(N)c2-c2ccc3c(O)nc(O)nc3n2)C1 587563555 JVSFGALJHJBFEI-UHFFFAOYSA-N 329.385 1.735 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2NNC(=S)N2)N1 587845358 QKXHDEVNVMXULS-KLDFYJGESA-N 345.241 1.472 0 1 EDAF COc1c(F)ccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1N 587133421 PWWRFLJMJYPLRB-UHFFFAOYSA-N 336.348 1.607 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3c(N)ccnc3[nH]2)cc1 586946583 MIBJCIODGYTHFB-UHFFFAOYSA-N 331.401 1.233 0 1 EDAF COC(=O)[C@@H]1N2CCC(CC2)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587394881 KXXAQAANQZVJSS-FUHWJXTLSA-N 330.384 1.548 0 1 EDAF COc1cc2c3c(c1)O[C@@](C(N)=O)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587431193 JCCRMPIELMQQPH-KPZWWZAWSA-N 341.367 1.174 0 1 EDAF COc1ccc2c(c1OC)[C@@]1(C=C(CO)OCC1=O)N(C)[C@H](C)C2 962640457 QYPHAFCAQHURLF-ZMZPIMSZSA-N 333.384 1.251 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(-c3nn[nH]n3)cc1)NCC2 962926657 SVYBPFMCHWTHJP-KRWDZBQOSA-N 348.410 1.804 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(CNc3ccccc3)nn2)cc1 1772639943 SXSHWEHQGDQTRX-UHFFFAOYSA-N 329.385 1.527 0 1 EDAF CN(C)CC(=O)NCc1nc2c(c3c1[nH]c1ccccc13)CNC2=O 14945862 ZGBAICBCPLCLCQ-UHFFFAOYSA-N 337.383 1.137 0 1 EDAF O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F 16052874 KOMNQBZWMCFDTQ-VIFPVBQESA-N 349.341 1.422 0 1 EDAF in-vivo C[C@@]1(C(=O)N[C@H]2CCCCNC2=O)CON=C1c1ccc(Cl)cc1 769233 VYVXPSDUHQSFAK-SUMWQHHRSA-N 349.818 1.866 0 1 EDAF CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n(CC)c1=O 2923209 TWKAKKQZRDKVSR-CQSZACIVSA-N 343.427 1.974 0 1 EDAF NC(=O)c1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1 4851154 ZYMWQSZXJHEXSF-UHFFFAOYSA-N 339.351 1.089 0 3 EDAF CC(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1 101703893 UJTCLCSSFRMSEH-UHFFFAOYSA-N 344.440 1.387 0 1 EDAF O=C(O)c1cn([C@@H]2C[C@H]2F)c2cc(N3CCNCC3)c(F)cc2c1=O 27088786 SOIYLVIADLPREH-IUODEOHRSA-N 349.337 1.531 0 1 EDAF Cn1c(N)nc2c1C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1 28221548 MNDQVQQZAOYNDJ-UHFFFAOYSA-N 330.779 1.488 0 1 EDAF CO[C@@H]1/C=C(/C)C[C@H](OC(C)=O)[C@]23O[C@@H](O)[C@@H]([C@H]1O)[C@H]2CC3(C)C 38928916 PCHMZVVQOYLBCH-IDNXVZEVSA-N 340.416 1.394 0 1 EDAF CO[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]12)OCO4 61968951 DITOENWBJBNZSL-MWDXBVQZSA-N 329.352 1.697 0 3 EDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC(C(=O)O)CC4)c3c2c1 34029214 PEYNZASNRFQHPU-UHFFFAOYSA-N 339.355 1.511 0 1 EDAF CC1(C)OC(=O)c2c1ccn(C[C@@H](O)COc1ccccc1)c2=O 84670886 SMJCDEZHKBDWFY-GFCCVEGCSA-N 329.352 1.694 0 1 EDAF CCCS(=O)(=O)N1C[C@H]2OCCN(Cc3ccco3)C[C@@H]2C1 299843528 SXRXRWLIAQSCNQ-UKRRQHHQSA-N 328.434 1.152 0 1 EDAF COC(=O)[C@]1(CC(=O)c2cccn2C)NCCc2ccc(O)cc21 963350754 DJYJAHZVQVGMCQ-GOSISDBHSA-N 328.368 1.518 0 1 EDAF CCc1nc(N)nc(N)c1-c1ccc2nn(-c3ccccc3)[n+]([O-])c2c1 5479503 ZVHVJEWJNSDXDB-UHFFFAOYSA-N 347.382 1.843 0 1 EDAF CCc1cc(CC)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1 13472165 HVOHTAPRGVZQAG-CYBMUJFWSA-N 342.447 1.771 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)nc2n(CCC)c1=O 13559713 OVKATKHCHDIEJO-UHFFFAOYSA-N 327.388 1.956 0 1 EDAF CC(C)N(C(=O)[C@]1(c2ccccc2)C[C@H]1CNC(=O)CN)C(C)C 29127887 LHEVFGSJGDXFCO-LPHOPBHVSA-N 331.460 1.665 0 1 EDAF C[C@@H]1[C@@H](CN)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 27414983 RIOGVIQKOGHAMY-ZJUUUORDSA-N 345.374 1.957 0 1 EDAF O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)nccc12 28526034 WHLLZNPWIBHYQY-UHFFFAOYSA-N 342.424 1.805 0 1 EDAF Cc1[nH]cnc1CN1CCC[C@H](CNC(=O)c2ccc(N)nc2)C1 67935406 CUDIXRFGOILHNR-CYBMUJFWSA-N 328.420 1.337 0 1 EDAF CCOC(=O)[C@H]1CCCN(Cc2cn([C@@H]3CCCC[C@@H]3O)nn2)C1 73198430 ZHQIEENBUZDADH-IMJJTQAJSA-N 336.436 1.529 0 1 EDAF S=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@H]1C[C@@H]2C=C[C@H]1C2 195458294 NMEJFMNHQTZJIT-IKKURHKOSA-N 336.530 1.983 0 1 EDAF CNC(=O)[C@@H]1[C@H]2CN(Cc3ccoc3)CCN2C[C@H]1c1ccccc1 299852076 MYBXHYJFZGOFCO-OTWHNJEPSA-N 339.439 1.925 0 1 EDAF COCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC 299819749 FLDSZPYCDPPFIH-UHFFFAOYSA-N 348.359 1.055 0 1 EDAF COc1cc2c3c(c1)O[C@](C)(CC(=O)Nc1cc(C)on1)[C@@H](C2)C3=O 587431865 IFZDKOUDUYQYLT-KPZWWZAWSA-N 342.351 2.527 0 1 EDAF Cc1c(Br)cnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc12 587970988 QBSDHJGHAPYHDD-KVSKUHBBSA-N 340.133 1.528 0 1 EDAF CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21 141778718 TVCYLBQVKJBKGA-NQBHXWOUSA-N 341.415 1.459 0 1 EDAF COc1cc(NC(=O)C(=O)NC(C)(C)C(=O)O)ccc1-c1cnco1 13441264 HCQJFKOPTAOXNT-UHFFFAOYSA-N 347.327 1.268 0 1 EDAF COc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1 1857744922 PUJPXUMHBOUTLW-UHFFFAOYSA-N 326.360 1.942 0 1 EDAF O=C(Cn1nnc(-c2ccc(F)cc2)n1)OCC(=O)c1ccccc1 416943 WNHKSZHVJNWLAF-UHFFFAOYSA-N 340.314 1.905 0 3 EDAF O=C(O[C@H]1CN2CCC1CC2)[C@@](CO)(c1ccccc1)n1ccnc1 3793468 MDJOZYCYNUJABP-PKOBYXMFSA-N 341.411 1.256 0 1 EDAF O=C(NCc1ccc(F)c(F)c1)c1cc2cccnc2n(O)c1=O 103253121 MGMJKJHYVGBQKH-UHFFFAOYSA-N 331.278 1.842 0 1 EDAF CC(C)(CN[C@@H]1CCCN(Cc2ccccn2)C1)CN1CCOCC1 23374904 UFSLOEGXVQNYSM-LJQANCHMSA-N 346.519 1.994 0 1 EDAF COCCNC(=O)[C@]1(C)CCCN(CC(=O)c2ccc(OC)cc2)C1 61906245 GCMYIZPTDVMRQT-LJQANCHMSA-N 348.443 1.743 0 3 EDAF C[C@@H](C[C@@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)[C@H](O)[C@H](C)C(=O)O 2356648243 UHZAKFDEIOBYGZ-BYUDVDJISA-N 337.416 1.946 0 1 EDAF NCc1ccc(CCCNCCNS(=O)(=O)c2ccccc2)cc1 34804691 UCLKXLNCSDQGAD-UHFFFAOYSA-N 347.484 1.646 0 1 EDAF C[C@@H]1CN(S(=O)(=O)c2cccc3cnccc23)[C@H](C)CN1C(=N)N 40741423 GLFLQXQGCVZKDC-VXGBXAGGSA-N 347.444 1.212 0 1 EDAF CCC[C@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)NC(C)C 40401377 ZZYZUUMDQKOEFL-NSHDSACASA-N 326.397 1.751 0 1 EDAF CN1CCC(=O)[C@@]2(CCN(C)[C@]23C(=O)Nc2ccc(Cl)cc23)C1 49067840 BJHKPAPMLWRFDR-IAGOWNOFSA-N 333.819 1.714 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3cccc(-c4nn[nH]n4)c3)CC[C@H]2CN1 40640930 JWBVBNSTVSBYQK-MHEUCROKSA-N 327.388 1.813 0 1 EDAF CC1(C)[C@H]2C(=COc3ccccc32)[C@]2(O)C(=O)C[C@@]3(O)C[C@H]1[C@H]2[C@H]3O 238783802 WEQHNIVLPMYPPS-WZNKSHDTSA-N 342.391 1.518 0 1 EDAF CC(=O)N1N=C(c2ccccc2)O[C@@H]1C(=O)NCC(=O)OC(C)(C)C 299850200 BGRGMSVXYIDNCD-MRXNPFEDSA-N 347.371 1.011 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587154707 DDAOMQUVMROZBK-UHFFFAOYSA-N 339.352 1.058 0 1 EDAF CC(=O)OCC(=O)c1c(CO)oc2cc(Br)cnc12 587273569 LWAUNEDYUORRBF-UHFFFAOYSA-N 328.118 1.828 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(N)=O)cccc3[nH]2)c1 586936598 SDODCRRRLDMFNZ-UHFFFAOYSA-N 347.400 1.344 0 1 EDAF NS(=O)(=O)c1cccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12 587959576 PMMKCMMVPUIYOZ-UHFFFAOYSA-N 345.380 1.428 0 1 EDAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1ccnn1C 587639495 YBSBMUSFKNOPOW-UHFFFAOYSA-N 327.296 1.617 0 1 EDAF CCOC(=O)[C@@]1([C@@H]2COCCC2=O)NCCc2cc(C)c(F)cc21 962378570 SVRGREDPCJFMSL-RDTXWAMCSA-N 335.375 1.644 0 1 EDAF COC(=O)[C@H]1[C@@H](O)CC[C@@H]2CN3C[C@@H]4c5ccccc5N[C@@H]4[C@@H]3C[C@@H]21 169336710 CTDOYKBHHNATAI-ZBBUHIJESA-N 342.439 1.829 0 1 EDAF COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2 4339832 AIAADAAAVURKDN-PTNGSMBKSA-N 346.427 1.828 0 3 EDAF COc1cccc(CNC(=O)c2nc(=O)c3cc(OC)ccc3[nH]2)c1 204240179 OIMZMIJFLZMLSP-UHFFFAOYSA-N 339.351 1.870 0 1 EDAF CN(CCCc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1 7006343 WBNICQYLVVOMKP-UHFFFAOYSA-N 328.415 1.693 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@@H]2O)cc1 2356301927 HYAVPNNCBIQMNQ-CEXWTWQISA-N 340.423 1.643 0 1 EDAF OCCOCN1CNc2c1nc1nc(-c3ccccc3)cn1c2O 100875317 WPCVJTLPBTXOAD-UHFFFAOYSA-N 327.344 1.258 0 1 EDAF CCOP(=O)(C[C@@H]1C[C@H](n2ccc(N)nc2=O)ON1C)OCC 28476490 YTAFTKJHPRMYBB-CMPLNLGQSA-N 346.324 1.226 0 1 EDAF C[C@H](NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O 26501000 FHBNSFJTPVQADH-LURJTMIESA-N 339.145 1.702 0 1 EDAF CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@](O)(C(C)C)NC1=O 13430481 ZCJLVGWEEYCDIM-IRXDYDNUSA-N 347.440 1.360 0 1 EDAF biogenic COc1cc(OC)cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1 220202591 RNGJGVJRXWNEKO-SJKOYZFVSA-N 334.416 1.744 0 1 EDAF C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCN 82083574 NLIFTESVTWXXNQ-SNVBAGLBSA-N 334.401 1.507 0 1 EDAF C[C@@H]1CN(C)C(=O)c2ccccc2O[C@H]1CN(C)S(C)(=O)=O 95664144 MWXQLBGMJXTGDY-RISCZKNCSA-N 326.418 1.047 0 1 EDAF CC(=O)c1cccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)c1 95593371 SBMBBLQOHZUCCG-CMDGGOBGSA-N 337.379 1.949 0 1 EDAF Cc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 95563704 QAKWYEOOTHPAOY-UHFFFAOYSA-N 344.440 1.614 0 1 EDAF N=c1nc2c(c[nH]1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 473089761 LVIIKCXMLIYKGQ-ZETCQYMHSA-N 326.187 1.811 0 1 EDAF COc1cccc(OC)c1[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1O 473155158 PNISREAOYDYNHM-IAGOWNOFSA-N 332.308 1.792 0 1 EDAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCNCC3)O2)CC1 299819907 BQGYIRQTWGRQRL-MRXNPFEDSA-N 347.459 1.312 0 1 EDAF O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)c1n[nH]c2ccccc12 653699575 AMCAWACWPUJHLU-UHFFFAOYSA-N 349.394 1.861 0 1 EDAF NS(=O)(=O)c1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1 1772598867 KFRNSBGRAYDZJA-UHFFFAOYSA-N 330.373 1.126 0 1 EDAF CO[C@H]1Nc2ccccc2C(=O)N2C=C(/C=C/C(=O)N(C)C)C[C@@H]12 13900453 FGOMIZGTJVIKHX-IVAPMYIESA-N 327.384 1.827 0 1 EDAF CN1CCC[C@H]1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1 14979171 BUYKZKKPQMDSSC-LBPRGKRZSA-N 346.362 1.724 0 1 EDAF N[C@@H](CCC1=CN2CCCC[C@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 169651133 FCKFWNBMOKKZJC-XUXIUFHCSA-N 335.404 1.235 0 1 EDAF CC(C)COc1ncc(-c2nc(S(C)(=O)=O)n[nH]2)cc1Cl 1857637057 XJWOQOGVPKMIGD-UHFFFAOYSA-N 330.797 1.958 0 1 EDAF C[C@]12CC[C@@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@]12O)[C@](O)(CO)C3 2356336583 LUDCZDMFSBTRDU-KTYQYGGASA-N 348.439 1.693 0 1 EDAF CC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 138697812 CERGAIYXOYAOSI-BFKDNUFYSA-N 330.428 1.879 0 1 EDAF Cn1cc(Nc2nccc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1 84689582 MANTWCDJRBWNFR-XXSPCDMZSA-N 325.376 1.042 0 1 EDAF C[C@@H](O)C(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 143586108 RMIDCDGTWBFPNH-SJKOYZFVSA-N 329.404 1.300 0 1 EDAF CN(CCNc1ccnc(N)n1)c1cc(-c2ccccc2)nc(N)n1 96906133 UINJBEYEENLZBW-UHFFFAOYSA-N 336.403 1.646 0 1 EDAF CCO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccccc1OCC(N)=O 621474198 FCYGJPFXLMIDAT-RHIYTYFCSA-N 349.412 1.747 0 1 EDAF CC(=O)Nc1cccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587242781 RKSYWKPHLQRQOB-UHFFFAOYSA-N 344.396 1.760 0 1 EDAF COCCCNc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)s1 587563994 MUKXPLZCBVXNDQ-UHFFFAOYSA-N 347.400 2.316 0 1 EDAF O=C(NCCc1cnc2nc(O)nc(O)c2c1)OCc1ccccc1 587552640 BDAPILKSRQMNDA-UHFFFAOYSA-N 340.339 1.905 0 1 EDAF CO[C@H]1Cc2cccc(OC[C@@H](O)CNC(C)(C)C)c2C[C@H]1OC 169321634 VYYHIWWHFSJJIO-JCGIZDLHSA-N 337.460 1.943 0 1 EDAF CS(=O)(=O)c1ccccc1OCc1cn(C/C(F)=C/CN)nn1 1857568469 BWSVSCCKPFPPSD-WDZFZDKYSA-N 340.380 1.073 0 1 EDAF O=C(CN1C[C@H]2C[C@@H](OCc3ccccc3)C[C@H]2C1)N1CCOCC1 1857621098 KJYMTMQGTIDPKQ-REPLKXPHSA-N 344.455 1.772 0 1 EDAF CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cnccn1)CC2 3955917 AYWQHDRUUBGORW-UHFFFAOYSA-N 345.447 1.913 0 1 EDAF COc1cc(CCCN2CCNC[C@@H]2[C@@H](C)O)cc(OC)c1OC 22929365 CRZSDFPZOUPKRE-UKRRQHHQSA-N 338.448 1.300 0 3 EDAF CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](CC)N2 82208204 WODBXOJUECXLEP-LBPRGKRZSA-N 343.387 1.271 0 1 EDAF CNC(=O)c1cc(C(=O)NCC(C)C)cn(Cc2ccccc2)c1=O 1911586510 RIMDTGWDSDEJGW-UHFFFAOYSA-N 341.411 1.642 0 1 EDAF CC(C)C1=C[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]1O)C(=O)OC4 40763485 DFNSBQRVBFPSGQ-SQYQGHBCSA-N 344.407 1.892 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN3[C@@H]4C[C@H](O)C[C@H]3C[C@@H]1C4)O2 587395069 OBMZAKQEPCGEGS-YOCHUPRNSA-N 328.412 1.899 0 1 EDAF CCOC(=O)CCOCCCOCCc1nc2ccnc(N)c2[nH]1 587568071 KQXSDYOXFZQIOC-UHFFFAOYSA-N 336.392 1.459 0 1 EDAF CC[C@@]1([C@H](N=O)C(=O)OC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963506915 GGXNSYBRRMDOQW-NORZTCDRSA-N 336.344 1.213 0 1 EDAF COc1cc(C[C@H]2CCc3nc(N)nc(N)c32)cc(OC)c1OC 5888769 MDYMIXQVIUQEDH-SNVBAGLBSA-N 330.388 1.939 0 1 EDAF CCOC(=O)[C@H]1[C@@H](c2ccc(C)o2)NC(=O)N[C@@]1(O)C(F)(F)F 12377538 UWOHORAGMGQHGO-LNLATYFQSA-N 336.266 1.372 0 1 EDAF COc1c(C)c2c(c(O)c1C/C=C(/C)[C@@H](O)CC(=O)O)C(=O)OC2 206735768 OGJCZLOIKMTMKF-LDJOOVGUSA-N 336.340 1.704 0 1 EDAF CC(=O)OCC(=C[C@@H]1[C@H](C(C)C)CC[C@@]2(O)COC(=O)[C@H]12)C(=O)O 2356325753 QSGAITMJUHFIII-QDEZUTFSSA-N 340.372 1.147 0 1 EDAF COc1ccc(S(=O)(=O)N[C@@H](C)c2onc(C)c2C(=O)O)cc1 2356299209 BTRZZKBPBNPODY-VIFPVBQESA-N 340.357 1.729 0 1 EDAF O=C(O)CN1CCCC[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O 26577682 XTSOOWSZQOXSCQ-CABCVRRESA-N 348.399 1.128 0 1 EDAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356391617 VMKFTOAHDZMSMX-ARAMWXOYSA-N 345.443 1.928 0 1 EDAF COC(=O)c1cc(-n2cc(-c3cc(O)ccc3O)nn2)ccc1O 53295801 ZMKUWXZSVAVDFD-UHFFFAOYSA-N 327.296 1.838 0 1 EDAF CC[C@@H](C)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O 26577779 UTXAQCACVWJEPE-BXKDBHETSA-N 345.373 1.026 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 2356534963 USXFRULVYXYYMD-JKSUJKDBSA-N 332.308 1.792 0 1 EDAF CC(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 2356561310 YAOZGIFLSKPQLA-XDNAFOTISA-N 333.476 1.890 0 1 EDAF CC=C1CN2CC[C@@]34C(=Nc5ccccc53)[C@H]2C[C@@]1(O)[C@@H]4C(=O)OC 2356619943 ZLQOYMFXFMEQGU-SMOSDQRPSA-N 338.407 1.969 0 1 EDAF CC(=O)Nc1cc(N2CCC[C@H]2CO)nc(-n2nc(C)cc2C)n1 40380606 IHVOVVIHCKVZED-ZDUSSCGKSA-N 330.392 1.199 0 1 EDAF COC[C@@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@H](C1)O2 96019182 CMYRUELWQDTRSX-QWHCGFSZSA-N 338.429 1.457 0 3 EDAF C[C@]1(CN)CC[C@H](C(=O)OCOC(=O)[C@H]2CC[C@H](CN)CC2)CC1 299846150 VJWLZZAAVRDTGL-HRNGHTAHSA-N 340.464 1.951 0 1 EDAF COc1cc2c3c(c1)O[C@@H]([C@@H]1NC(=O)c4ccccc4N1)[C@@H](C2)C3=O 587441953 VTNSLZSRJLIPBH-RZAIGCCYSA-N 336.347 1.993 0 1 EDAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc12 586916991 BIAXGHFCFOWKDB-UHFFFAOYSA-N 341.348 1.984 0 1 EDAF CC(C)N1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1 1772656333 UCWKWRGXGSXQND-UHFFFAOYSA-N 330.432 1.811 0 1 EDAF CCNC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2 1772611596 IDMHIFYCRBBCDM-AWEZNQCLSA-N 340.383 1.921 0 1 EDAF NS(=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccc2)c1 1857770053 PPIDDTTURUJDTG-UHFFFAOYSA-N 335.385 1.404 0 1 EDAF COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOCC1 7005172 MHQZRDJHKKTSIZ-UHFFFAOYSA-N 338.385 1.680 0 1 EDAF CCn1c(-c2nonc2N)nc2cncc(CN3CCC(N)CC3)c21 28459197 RIIWRNOHHWZXLR-UHFFFAOYSA-N 342.407 1.007 0 1 EDAF Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(N)=O 113633196 ZDLJGSZDJWXELF-UHFFFAOYSA-N 333.348 1.085 0 1 EDAF Nc1nc(O)c(N=O)c(NCCCOc2ccc(C(=O)O)cc2)n1 27738522 DEMFGJNJURCTNT-UHFFFAOYSA-N 333.304 1.742 0 1 EDAF in-vitro O=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCCN3)ccc21 29489930 ZFAMMOIXVWLGCW-UHFFFAOYSA-N 326.377 1.804 0 1 EDAF CC(C)(C)[S@](=O)N1Cc2cc(CO)cc(CCO)c2[C@H]1CCO 61943306 UBLYXXDUJHCULU-IQMFZBJNSA-N 341.473 1.415 0 3 EDAF COc1c(OC)c(C[C@@H](O)C(C)(C)O)c2oc(=O)ccc2c1OC 14611043 HJRKWDUNTXYKKL-LLVKDONJSA-N 338.356 1.493 0 1 EDAF biogenic O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCCOCC2)cc1 40380430 ZCNFPUQXHICOKE-INIZCTEOSA-N 343.387 1.530 0 1 EDAF Cc1c(C#N)ccc2nc(CCc3nc(N4CCCC4)nn3C)nn12 142986404 TWHDJZRYBQILOM-UHFFFAOYSA-N 336.403 1.423 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCc1ccco1 618013911 DMVYLZWMZSGEHK-JDFRZJQESA-N 342.399 1.146 0 1 EDAF Cc1ccc2c(c1)n(O)c(NCCN1[C@H](C)CCC[C@H]1C)n[n+]2=O 377799866 RLAAGENFCFEDLG-ZIAGYGMSSA-N 332.428 2.171 0 1 EDAF COc1cc2c3c(c1)O[C@@H](CNC(=O)C1CCOCC1)[C@@H](C2)C3=O 587431863 IFFFCADSFBYLCI-HIFRSBDPSA-N 331.368 1.354 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(F)c(OC)cc3[nH]2)n(C)c1 586946686 CGXXMYSEKARRGV-UHFFFAOYSA-N 338.364 1.624 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(N(C)CC(=O)O)nc1)O2 587388120 WODROPXJOLYUSW-AWEZNQCLSA-N 342.355 1.595 0 1 EDAF CCSCCCNC[C@@H](O)COc1ccc(CC(N)=O)cc1 169346440 CSZWFOVVOFXKTD-CQSZACIVSA-N 326.462 1.187 0 1 EDAF Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 13132248 NWQIEGJKQLJRSK-UPUJQMMVSA-N 339.395 1.924 0 1 EDAF CC1=NC(=O)N[C@H](c2ccc(O)cc2)[C@@H]1C(=O)OC[C@@H]1CCCO1 169690546 HOZLNKIGUOILTH-RRFJBIMHSA-N 332.356 1.956 0 1 EDAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](O)(C1)[C@@H](O)C(=O)[C@]32O 14815531 JLJFWAYSYTWGHT-PJYSTPTMSA-N 336.428 1.368 0 1 EDAF biogenic CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)cn3ccnc23)C1 36107779 SQCJCBMXZOOJRE-ZDUSSCGKSA-N 335.839 1.353 0 1 EDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1ccc(OC)c(OC)c1 71340937 SHRQDZCKNABABU-MAUKXSAKSA-N 348.351 1.808 0 1 EDAF CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccncc2)c1=O 40847197 QWRPCYWJGMVFAO-UHFFFAOYSA-N 338.371 1.301 0 1 EDAF COC(=O)c1c(C(F)(F)F)nn(Cc2cccnc2)c(=O)c1OC 84713092 VCCVVNQDCJJOSY-UHFFFAOYSA-N 343.261 1.501 0 1 EDAF CCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC 40429052 WWAGLYKSBZUDAM-BBZRCZKMSA-N 344.404 1.767 0 1 EDAF CCN1CC[C@]2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C 95359798 FOUJMYPTVAQOSG-QGZVFWFLSA-N 349.504 1.722 0 1 EDAF Cn1cc2c(nc(N3CCOCC3)n3nc(-c4ccco4)nc23)n1 95575038 SQYPGOJZSPMZTP-UHFFFAOYSA-N 325.332 1.108 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(N)c(N)cc2[nH]1 587230508 HIZMXWKTVMXYKE-QWRGUYRKSA-N 331.420 1.764 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc(F)cc(Br)c2[nH]1 587259910 OYDRQDKZIZMRFO-QMMMGPOBSA-N 344.188 1.913 0 1 EDAF O=C(N[C@@H]1CCS(=O)(=O)C1)n1nc2cc1Oc1ccc(F)cc1-2 587876079 KXQZWMRJANJSKM-SECBINFHSA-N 337.332 1.540 0 1 EDAF COC(=O)[C@H]1C(=O)C[C@]2(CC1(C)C)NCCc1c(C(=O)O)cccc12 963128054 ZMLUPLWJSFCGFU-DNVCBOLYSA-N 345.395 1.904 0 1 EDAF O=C(NC1CC1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1 5059035 UYNZDXRNOXEABY-UHFFFAOYSA-N 344.762 1.521 0 1 EDAF O=C(c1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1 13836785 QQDKVUNJUDAAAE-UHFFFAOYSA-N 348.410 1.660 0 1 EDAF NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(O)cc1 169309421 LEDRYAKWZWLYOH-UHFFFAOYSA-N 348.413 1.032 0 1 EDAF Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)cn1 1857597597 IEKJTQZFBHSDSZ-CQSZACIVSA-N 335.371 1.020 0 1 EDAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356303601 ZMKQPOVWBAWVEN-RKDXNWHRSA-N 335.385 1.546 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1 3905691 DHFHJLRUFGWPSJ-CUFDPUGPSA-N 325.368 1.615 0 1 EDAF O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 4919374 BTOWJQRORQUSEA-CYBMUJFWSA-N 346.412 1.516 0 1 EDAF COCC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@@H]1O 2356286531 CWIQHONCBJOXIL-UNJBNNCHSA-N 333.306 1.046 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](O)CC1 117706793 MILRKGUDXHMWDZ-TXEJJXNPSA-N 340.387 1.548 0 1 EDAF O=c1nc(O)c2c[nH]cc2n1CCCCCCCCP(=O)(O)O 66259826 JLLCVMXCBQCMGV-UHFFFAOYSA-N 343.320 1.949 0 1 EDAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)C3CCC3)O2)no1 2356428048 VWGDTWALJZTXLC-NUEKZKHPSA-N 338.404 1.188 0 1 EDAF CC1(C)[C@@H]2[C@@H](O)C(=O)[C@H]3C[C@@H](C(=O)O)CC[C@H]3[C@@]23CO[C@@H]1CC3=O 2356522879 XLWLLHXGWCWQSW-ZHWXKVSZSA-N 336.384 1.048 0 1 EDAF COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@H](C(=O)O)[C@@H]([C@@H](C2)N13)N4C 195342141 VOUMVHRRAVBACH-FOHUKVNHSA-N 330.384 1.106 0 1 EDAF COC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO 95878993 YEKCOWOEDAXBPD-DIECFANBSA-N 344.411 1.230 0 1 EDAF CN1CC[C@]23c4c5cc6sc(N)nc6c4O[C@@H]2[C@@H](O)CC[C@H]3[C@H]1C5 261126953 KKRYMNWLKBTOGZ-CDALQFKKSA-N 343.452 1.908 0 1 EDAF O=C1CC[C@@H](C(=O)N=c2nc(-c3cccc(Cl)c3)[nH]s2)NN1 618013551 XHGCVYWDBYCKEI-VIFPVBQESA-N 337.792 1.002 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@@H](O)CO[C@@H]1O2 33821191 GACWFTLPANAFAK-GVLSTKRJSA-N 330.292 1.124 0 1 EDAF biogenic,in-vitro C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@@H](O)[C@@H](O)CO)N1 587831505 HTQFKCAMCXWCMG-VKZDFBPFSA-N 348.212 1.268 0 1 EDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(=N)N)cc2[nH]1 586961690 LABPYRIJRVMCBZ-LURJTMIESA-N 329.389 1.778 0 1 EDAF CCOC(=O)c1n[nH]cc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962925632 WNPZTMBVERFECC-WCQYABFASA-N 333.319 1.414 0 1 EDAF CN1CCN(C(=O)c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CC1 1772608797 HDDGGGQDAMOOCP-UHFFFAOYSA-N 329.448 1.591 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc(N4CCOCC4)c3)cnc21 1772606324 ZPLCVJSGBTXTAJ-UHFFFAOYSA-N 339.399 1.812 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@]2(C)[C@H](C(=O)OC)[C@@H]1c1ccc[nH]1 5757514 WJVLFMVJYIMZOE-JKIFEVAISA-N 334.372 1.397 0 1 EDAF COC(=O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OCc1ccccc1 5844910 FNQXFHRFMVDNGW-HZSPNIEDSA-N 335.356 1.701 0 1 EDAF CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1c(O)ccc(C(=O)O)c1O)OC2=O 169325343 BPUNHHDQEPELHP-IAGOWNOFSA-N 349.339 1.856 0 1 EDAF Cc1cn([C@H]2C[C@H](N)[C@@H](CSc3ccccc3)O2)c(=O)nc1O 1857635129 DTKDSDXOWQAQRP-BFHYXJOUSA-N 333.413 1.664 0 1 EDAF Cc1nn([C@H](C)C(=O)NC[C@@H]2CCCO2)c(=O)c2cc3occc3n12 4101153 HKGZTRVGKAGJFG-PWSUYJOCSA-N 344.371 1.407 0 3 EDAF CSCC[C@@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC1=O 29413496 MREGEILGJFCIEW-UONOGXRCSA-N 331.441 1.457 0 1 EDAF COc1cc2nc(N3CCN(C(C)=O)CC3)cc(N)c2cc1OC 25985854 SGSKYLGFEYUIRR-UHFFFAOYSA-N 330.388 1.503 0 1 EDAF O=c1nc(N2CCOCC2)oc2cc(OCc3ccccn3)ccc12 64446461 ZXDDGAPWFHIYNA-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF COC(=O)[C@]12O[C@H]3[C@H](O)C[C@@](C)(c4ccccc41)[C@H]2[C@@]3(C)C(=O)OC 2356596695 OCEYHLNIWQJMDM-HURAPSJPSA-N 346.379 1.285 0 1 EDAF COc1cc(-c2cc(N3CCOCC3)nc(N)n2)cc(OC)c1OC 42989143 RQQNUSTVSRKADP-UHFFFAOYSA-N 346.387 1.588 0 1 EDAF C[C@@]12CC[C@@]3(O)OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 136749993 RMWYNGTXQIWPHK-BIVJBNGQSA-N 348.439 1.898 0 1 EDAF COCCCNc1ncc(C(=O)NCCOC)c(-c2ccco2)n1 82142824 TYDRKXKOCLVCTB-UHFFFAOYSA-N 334.376 1.561 0 1 EDAF CC[C@H](C)NC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3)CO[C@H]12 40953297 PEHJQBISUGKFJH-PJGLDBICSA-N 349.383 1.903 0 1 EDAF in-vivo COc1ccc(C(=N)N)cc1-n1cc(-c2ccc(C(=N)N)cc2)nn1 45258797 QPRNUJAQBGSXPD-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CCOC(=O)N1CCN([C@@H](C(=O)NC2CCCC2)C(C)C)CC1 95602370 CFZQZYJEADPAPA-OAHLLOKOSA-N 325.453 1.844 0 3 EDAF C[C@H]1CCN(C(=O)[C@@H](C)NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C1 95582424 GYUYXDVWIXPSBG-WDEREUQCSA-N 341.415 1.822 0 1 EDAF O=C(NCCNS(=O)(=O)c1cccc2cnccc12)C1CCCC1 96921961 XVSFIMDOXNBSJD-UHFFFAOYSA-N 347.440 1.820 0 1 EDAF Cc1ccsc1CN1C[C@H]2COC[C@@]2(COCC(=O)N(C)C)C1 299842212 LULNIIOWRWAMGF-WMLDXEAASA-N 338.473 1.610 0 1 EDAF CCc1cccc2c1[C@]1(N[C@H](C(=O)O)Cc3c1nn(C)c3C)C(=O)N2 962708745 JXUIAIISNULKIC-SCLBCKFNSA-N 340.383 1.086 0 1 EDAF CNC(=O)/C=C/C1=CN2C(=O)c3ccc(C)c(O)c3N[C@@H](OC)[C@@H]2C1 5161023 DBZISAXLVWRHPS-FSJMSVOZSA-N 343.383 1.499 0 1 EDAF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21 13338647 CRDIEFKOFIWRAF-PLISQPBWSA-N 346.379 1.490 0 1 EDAF biogenic O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccc(F)cc1 169293439 YBHZCCDSCAEROQ-FETKWTAISA-N 333.315 1.505 0 1 EDAF CCN1C(=O)[C@@H]2[C@@H](c3cccc(F)c3)N[C@@](CC)(C(=O)OC)[C@@H]2C1=O 169311264 OFRUCNWWBRLFDL-UYAYXHRUSA-N 348.374 1.413 0 1 EDAF Cc1cc(O)ccc1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 1857557820 OLLRPTQZHVLIEA-IRXDYDNUSA-N 340.379 1.175 0 1 EDAF CCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1 107700603 KESLIRUCZKYKQE-UHFFFAOYSA-N 346.339 1.939 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCc1ccccc1 2502673 SPPBQZVRWARTIS-SYMSYNOKSA-N 339.395 1.293 0 1 EDAF CN(C(=O)Cn1c(=O)c2ccccc2n(C)c1=O)C1CCCCC1 2922886 IEKKAUKUYNRRPT-UHFFFAOYSA-N 329.400 1.491 0 1 EDAF COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC 7992818 NGNNGLRXLWDTDH-KBXCAEBGSA-N 346.383 1.284 0 1 EDAF CC(C)(C)n1cc(C(=O)O)c(=O)c2ccc(N3CC[C@H](N)C3)cc21 103280493 WQHCWPPKZZDEAU-NSHDSACASA-N 329.400 1.992 0 1 EDAF C[C@@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O 28755885 JFRPFZJSSBSVOO-YUELXQCFSA-N 349.383 1.553 0 1 EDAF CS(=O)(=O)Nc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 26382012 DRBDFXZXNZCQRG-UHFFFAOYSA-N 341.348 1.302 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccc(OC)cc3)nc2n1 21178307 NPGJKIQYCVRLLG-UHFFFAOYSA-N 343.343 1.166 0 1 EDAF CN1C=c2cc3c(cc2=C2C=Cc4cc5c(cc4[C@@H]21)OCO5)OCO3 2356848349 PDUNYAAUQGGYTA-HXUWFJFHSA-N 333.343 1.746 0 1 EDAF CS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](O)(C(C)C)NC1=O 13430486 ZCJLVGWEEYCDIM-IAGOWNOFSA-N 347.440 1.360 0 1 EDAF biogenic COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(F)cc32)cc1O 40950258 GRBRDFJFENTNRI-ZROIWOOFSA-N 342.326 1.941 0 1 EDAF Nc1nc(N)c2c(OCc3cccc(S(=O)(=O)O)c3)cccc2n1 230498366 FEIMDUGCGJFTCE-UHFFFAOYSA-N 346.368 1.620 0 1 EDAF in-vitro O=C(O)C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907503 HAYIOODQFQVPHT-SUZMYJTESA-N 342.298 1.246 0 1 EDAF Cc1nc(CN2CCO[C@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1 299842124 DJEJKLMTYDKHLE-HOCLYGCPSA-N 335.473 1.911 0 1 EDAF CCOC(=O)CCOCCCOCCc1nc2cc(N)ncc2[nH]1 587569938 TVJXHKAXKWQQAU-UHFFFAOYSA-N 336.392 1.459 0 1 EDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(O)nc(S)nc2[nH]1 586962133 OPXGZNRVWJKNHF-VKHMYHEASA-N 337.390 1.278 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2Cc3cc4c(O)nc(O)nc4nc3[C@H]2C1 587558714 SMSAPNIANNEQCR-KOLCDFICSA-N 344.371 1.943 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3cc(N)c(N)cc3[nH]2)CC1 586951985 FRHNMBQNBVSASS-UHFFFAOYSA-N 337.449 1.647 0 1 EDAF COCCNC(=O)[C@]1(C(F)(F)F)C[C@@H](CCCO)CCCO1 13829161 FLWDBHQGEJOVJQ-AAEUAGOBSA-N 327.343 1.639 0 3 EDAF COc1cc(O)c2c(c1)O[C@H](c1cccc(O)c1OC)[C@H](O)C2=O 14643247 VSQOAFBYLZTIIC-NVXWUHKLSA-N 332.308 1.792 0 1 EDAF biogenic CCCC(=O)N[C@@](C(=O)OCC)(N1CCOCC1)C(F)(F)F 31871529 FIUDVPUYCAIGIO-LBPRGKRZSA-N 326.315 1.057 0 1 EDAF O=C1CC[C@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1 117654742 MEYKZCUSYIEQSY-AWEZNQCLSA-N 349.346 1.831 0 1 EDAF O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)N1 38147795 DBEVZLWMFYHUHC-IRXDYDNUSA-N 342.370 1.568 0 1 EDAF Cc1cc(N=c2[nH]c3nonc3[nH]c2=O)ccc1OCC(F)(F)F 1911578112 RSOOLXAFCFYIHT-UHFFFAOYSA-N 341.249 1.721 0 1 EDAF COCC(=O)[C@@H](C(=O)OC)[C@@H](CCc1ccccc1)NC(=O)OC 72136615 RCBAHEUGKIESCC-HIFRSBDPSA-N 337.372 1.349 0 1 EDAF O=[n+]1nc(NCCN2CCCCC2)n(O)c2ccc3c(c21)CCC3 49110712 ZPMONDHDFQGZDC-UHFFFAOYSA-N 330.412 1.575 0 1 EDAF C[C@@H]1C[C@@]2(C)CC(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@@]1(C)O2)[C@@H]34 14612699 KOYQLXLYMDNSGL-LAZKTPHBSA-N 335.400 1.433 0 1 EDAF biogenic CCc1nc(C(=O)N[C@@H](C(=O)OCCN(C)C)C(C)C)cs1 82070353 ALAKLFHLPLISCW-CYBMUJFWSA-N 327.450 1.565 0 1 EDAF CC(=O)O[C@@H](C)CCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1O 199308757 OQYOXNVWVYVMKJ-DLCLIBPNSA-N 328.405 1.728 0 1 EDAF Cc1cnc(C(=O)N2C[C@H]3OCCN(CC4CCCC4)C[C@@H]3C2)cn1 299842251 DVHMFPXHYASVEV-SJLPKXTDSA-N 344.459 1.748 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc4c(cc3[nH]2)OCCO4)c1 587260065 NAEZIRCZBKOIGN-LBPRGKRZSA-N 338.367 1.676 0 1 EDAF OC[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586887844 GQLJZIHELXXIPZ-VXNVDRBHSA-N 344.211 1.987 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(F)cnc(Cl)c2[nH]1 587205090 XEYRVHXGRGKAIP-MRVPVSSYSA-N 341.774 1.829 0 1 EDAF c1cc2c(ncn3nnc([C@H]4CC[C@H](NN5CCOCC5)CC4)c23)[nH]1 1772590566 MXKJOSLFKDBZOI-JOCQHMNTSA-N 341.419 1.469 0 1 EDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc([C@H](C)O)cc1C2=O 13606017 PTQYLTDBJLSMRH-VIFPVBQESA-N 345.376 1.477 0 1 EDAF O=C1NC[C@H](O)Cn2c1c(I)c1ccccc12 169350752 CIFXBRUONHOMEE-ZETCQYMHSA-N 342.136 1.350 0 1 EDAF CC(=O)Nc1nnc(CCSCCc2nnc(N)s2)s1 169698247 IYOMQJCMISJXIU-UHFFFAOYSA-N 330.464 1.449 0 1 EDAF CCOC(=O)[C@@H](CC)n1cnc2c(nnn2-c2ccccc2)c1=O 4266733 LQVFJCFSILXCHI-GFCCVEGCSA-N 327.344 1.491 0 3 EDAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cnccn1 4546848 LRPXQUNJSOSRLG-HOCLYGCPSA-N 348.447 1.793 0 1 EDAF O=C(CN1CC[C@H](C(F)(F)F)C1)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101111697 YCPHGDKLMMKHEC-LFOVQOEHSA-N 346.393 1.926 0 1 EDAF NCCCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1 64528422 XARPBFBRKMSBRY-UHFFFAOYSA-N 336.399 1.642 0 1 EDAF COc1ccc2c3c1O[C@@H]1[C@@H](OC)CC(=O)[C@@H]4[C@@H]([C@H]2O)N(C)CC[C@]314 238775338 DIUIDDFKJXROBP-MIQYIZEFSA-N 345.395 1.049 0 1 EDAF O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95678465 SOYBDXBXTZOLGY-OWCLPIDISA-N 332.400 1.450 0 1 EDAF CC(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1 1772589246 BBFSJRSHKBEMOU-UHFFFAOYSA-N 343.431 1.512 0 1 EDAF CCNC(=S)NS(=O)(=O)c1ccc(-n2nc(C)cc2C)cc1 169336415 OOCWXOLCTKKQIE-UHFFFAOYSA-N 338.458 1.662 0 1 EDAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cnc(OC)nc1OC 169347516 PLOCUWJVDGTGAX-JCQAAVPFSA-N 345.399 1.533 0 1 EDAF COc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cnnc1O 1857541089 PXYRNLDTLNMHFK-UHFFFAOYSA-N 328.372 1.348 0 1 EDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1scnc1C)CC2 1857773074 ARWTUMWFWWHZKW-UHFFFAOYSA-N 346.460 1.486 0 1 EDAF O=C(O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(C(=O)O)c1 196961 ZSUCYBIHZAPHON-UHFFFAOYSA-N 343.291 1.742 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O 2356305151 PFHUUTPTHGAWCT-VYDXJSESSA-N 338.423 1.596 0 1 EDAF CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 4104246 VPEGOZPEWSTGEE-KGOITJQVSA-N 346.412 1.236 0 1 EDAF Cc1nc2nc(NCc3cc(F)cc(F)c3)nn2c(O)c1CCO 100695459 GTKHUUFNYSMPTH-UHFFFAOYSA-N 335.314 1.563 0 1 EDAF COc1ccc2c(c1)[n+]([O-])c(NCCN1[C@@H](C)CCC[C@@H]1C)n[n+]2[O-] 101431683 AXLDLFDNARVZKZ-STQMWFEESA-N 347.419 1.185 0 1 EDAF Cc1nn(-c2ccc(=O)n(CC(=O)N3CCCCC3)n2)c(C)c1Cl 103278620 JISTUTCXQSSJLL-UHFFFAOYSA-N 349.822 1.712 0 1 EDAF N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)O)Cc1cc(F)c(F)cc1F 66066550 YMHAVNUJTQOHLO-AMIZOPFISA-N 348.346 1.350 0 1 EDAF O=C(NC1CC1)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2 20724211 KEOJETIEAPFPHJ-MRXNPFEDSA-N 333.413 1.281 0 1 EDAF O=C1C[C@H](O)[C@@H]2CS[C@@H]([C@H]3CSC(c4ccccc4O)=N3)N12 2356597249 AJNLNHJZGOBYNM-YOLKCXPHSA-N 336.438 1.289 0 1 EDAF O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2NC(=S)Nc1cccc2ccccc12 2356857982 SOQBJMGNAYIGHB-FPCVCCKLSA-N 330.409 1.653 0 1 EDAF CC[C@@H](C)c1nc(OC)c(C(=O)c2ccc(O)cc2)n(OC)c1=O 14696019 OWRMWSSPJZYACF-SNVBAGLBSA-N 332.356 1.760 0 1 EDAF biogenic NC(=O)c1cccc2cn(-c3ccc(CN4CCOCC4)cc3)nc12 49087489 FLDYSEFVOOCCPC-UHFFFAOYSA-N 336.395 1.957 0 1 EDAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)n1 195406817 WZZSDWNFDJVCPR-MPTQWLOMSA-N 325.368 1.526 0 1 EDAF CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2cccnc2)c1=O 40873620 WWYGZOMPIIJQPI-UHFFFAOYSA-N 338.371 1.301 0 1 EDAF CN(C(=O)CC(F)(F)F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143199970 SSBLIYCMJPREGD-SECBINFHSA-N 327.310 1.947 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586887665 ITXOTIMYOKAPGD-YUMQZZPRSA-N 340.641 1.594 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CS(=O)(=O)C2)N1 587843254 HTOOBOOCJVOMEU-SSDOTTSWSA-N 334.210 1.746 0 1 EDAF COC(=O)c1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2n1 586962974 VVJRHZBISFUXSQ-LURJTMIESA-N 346.372 1.676 0 1 EDAF O=C(CN1CCN2CCC[C@@H]2C1)n1ncc2ccc(Cl)cc2c1=O 587654556 LQCPBFJQZHPBDW-CQSZACIVSA-N 346.818 1.470 0 1 EDAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(OCC(=O)O)cc1 587553629 CULOMQLQGHYCLM-UHFFFAOYSA-N 341.323 1.799 0 1 EDAF CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1CC(=O)O 587390463 HQAXIYCPEYXZPC-KRWDZBQOSA-N 330.340 1.502 0 1 EDAF O=S(=O)(O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586925175 WSQYQWVQQIVGMG-UHFFFAOYSA-N 344.414 1.667 0 1 EDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](Cc2ccccc2)(C(=O)O)N1 962898790 OPUMJEDWDXKBLX-MAUKXSAKSA-N 329.327 1.947 0 1 EDAF COC(=O)c1ccccc1SCCn1cnc2c1NC=NC[C@@H]2O 13807736 QKQVSFVWPDVKQT-LBPRGKRZSA-N 346.412 1.949 0 1 EDAF O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCNCC1 103174365 LUAUXPRCGZVXQX-UHFFFAOYSA-N 329.425 1.363 0 1 EDAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CC[C@H](N)C1 29412124 OTHUXBMCGDIVSL-VIFPVBQESA-N 328.372 1.154 0 1 EDAF Cc1oc2c(c1C(=O)NCCN1CCCCC1)C1=NCCN1C=N2 100696463 ASYMUGAQSOULFP-UHFFFAOYSA-N 329.404 1.539 0 1 EDAF Cc1c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc2ccccc2)c1C 103265000 HMAUHOQJEUNTGR-UHFFFAOYSA-N 330.340 1.033 0 1 EDAF COc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2OC)c1 29315263 USBASNLVQTZIPF-UHFFFAOYSA-N 326.316 1.531 0 1 EDAF Cc1nn(CCO)c(C)c1CN1CCN(C2CCCCC2)C(=O)C1 67604055 LCEFADZCSDLOMR-UHFFFAOYSA-N 334.464 1.469 0 1 EDAF CN1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1 66103800 UREBIJZNWFYPRA-UHFFFAOYSA-N 326.360 1.967 0 1 EDAF Cc1c(C(N)=O)sc2nc(NN)n(Cc3ccccc3)c(=O)c12 84670386 LMJXJZGNCXKJIC-UHFFFAOYSA-N 329.385 1.199 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)OCC(=O)c1ccccc1 141626505 SPMAHTVCNJFVHN-OMNBBPDLSA-N 339.347 1.220 0 1 EDAF CCN1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95797077 YPNLXOUGQFNUKR-UMVBOHGHSA-N 339.233 1.440 0 1 EDAF O=C1c2ccc(N3CC[C@@H](O)C3)cc2-n2c1nc1ccccc1c2=O 95605273 DULVEYREIKFDDA-GFCCVEGCSA-N 333.347 1.501 0 1 EDAF CCSc1nnc(NC(=O)[C@@H]2NNC(=O)[C@H]3CCCC[C@@H]32)s1 618014953 PCFZZLXPXWYLRE-XHNCKOQMSA-N 341.462 1.398 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3CSCC(=O)N3)nc2c1 587042268 CBQUXIWJECLZBW-VIFPVBQESA-N 325.777 1.907 0 1 EDAF O=C(O)C1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)CO1 587536808 WTFRNUZXAQPDDG-GOSISDBHSA-N 328.320 1.837 0 1 EDAF NC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C1CC1 207743152 AVFBXUVACSSJLH-HNNXBMFYSA-N 329.400 1.742 0 1 EDAF COC[C@H]1C(=O)c2cc3c(cc2C12C=CC1(C=C2)OCCO1)OCO3 5811341 XTEOWTNFWUTXPW-AWEZNQCLSA-N 342.347 1.981 0 1 EDAF CCOC(=O)[C@@]1([C@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@@]21 1857536576 XTCJLZLPSSEVIZ-QYESJMSASA-N 331.368 1.991 0 1 EDAF CCCN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 28129899 LCGJIXQAOVGCBX-UHFFFAOYSA-N 337.807 1.782 0 1 EDAF CC=C(C)C(=O)O[C@@H]1CCN2CC[C@@H](COC(=O)C(=CC)CO)[C@@H]12 2356593148 YMUQRQKYYOWGPN-XHSDSOJGSA-N 337.416 1.440 0 1 EDAF Cc1c(N2CC[C@H](O)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911582490 CPIHQCAKRQJXDQ-ZDUSSCGKSA-N 331.391 1.814 0 1 EDAF CNc1nc(N2CCC[C@H](CO)C2)nc2cc(OC)c(OC)cc12 82136553 UAWGVSYAXDSOEY-NSHDSACASA-N 332.404 1.897 0 1 EDAF COC(=O)[C@H]1[C@H]2C[C@H]3C4=Nc5ccccc5[C@]41CCN3C/C2=C/CO 238765977 ROSYVIVZXGKTLK-GNBYBCGNSA-N 338.407 1.826 0 1 EDAF O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(O)ccc3C2)c1 95554929 FNXKARXXKSABIW-UHFFFAOYSA-N 333.365 1.837 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586942914 RCZWWSAMJYATBT-UHFFFAOYSA-N 326.275 1.275 0 1 EDAF CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)Cn3cnnn3)C2)cc1 12385310 MFADBUIBSZEHCD-CYBMUJFWSA-N 345.428 1.517 0 3 EDAF COC(=O)[C@]1(OC)c2c(n(C)c3ccccc3c2=O)C1(OC)OC 13429387 NHKNWPBMUGPFEK-MRXNPFEDSA-N 333.340 1.012 0 1 EDAF biogenic,in-vitro CNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1CCOC 13544100 IJQRPGREICVBEA-UHFFFAOYSA-N 346.412 1.362 0 3 EDAF O=C1NCCOc2ccc(S(=O)(=O)NC3CCCCCC3)cc21 15827740 LVKFQJPTARTFBW-UHFFFAOYSA-N 338.429 1.810 0 1 EDAF Fc1cnc(N2CCN(CC3=NC(c4ccccc4)=NC3)CC2)nc1 101640891 CXRUWFCWUSNYBY-UHFFFAOYSA-N 338.390 1.639 0 1 EDAF C[C@@H](N)C(=O)N[C@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)O 27651628 OIWKDIKMWRKQDH-CXAGYDPISA-N 326.396 1.737 0 1 EDAF O=C(Cc1ccccc1)N1CC(=O)N(Cc2ccco2)C[C@@H](O)C1 105845928 DCKIUGQHHFULEG-OAHLLOKOSA-N 328.368 1.054 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCC(=O)CC1 117700490 QVWVJVWZAPMQIR-UHFFFAOYSA-N 338.371 1.756 0 1 EDAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Br)s1 66104659 VGCLILRCLNTVEX-UHFFFAOYSA-N 325.080 1.551 0 1 EDAF COc1cc2c(cc1O)CCN1C=c3cc(OC)c(OC)cc3=C[C]21 2356815242 MKQZBTFTHOTNPA-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=CC1=CCN3C(=O)C2=O 15203750 BZCSJNXSCVEJAJ-BLVKFPJESA-N 341.363 1.839 0 1 EDAF biogenic Cn1nccc1[C@@H](OCC(=O)N1CCOCC1)c1ccc(F)cc1 45358345 WTKWGMZRDDFJAI-KRWDZBQOSA-N 333.363 1.524 0 1 EDAF O=C(NCc1ccco1)[C@@]12CCO[C@@H]1CCN(CCN1CCCC1)C2 96038794 TYZJTDFBSBHMHP-IEBWSBKVSA-N 347.459 1.473 0 1 EDAF O=C1CNC[C@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95794933 QNQAIUGVNQWQIS-LNLFQRSKSA-N 326.371 1.751 0 1 EDAF COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2)ccc1O 238789682 PVGGALQBYIOMOY-MOPGFXCFSA-N 348.395 1.799 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1 587971330 ZQHRJNWTAVCEOG-RNLVFQAGSA-N 343.108 1.963 0 1 EDAF Cc1nc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1Br 587970800 NGPWWTZPHOFPCE-RNLVFQAGSA-N 340.133 1.528 0 1 EDAF CCN1CC[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](C(=O)OC)C1 587435369 FVCASQGGUPIQRX-LPMFXHHGSA-N 345.395 1.696 0 1 EDAF CC(=O)OCC(COC(C)=O)OC(=O)c1ccccc1OC(C)=O 169336477 ZUKHFKZEMABMRM-UHFFFAOYSA-N 338.312 1.264 0 1 EDAF C[C@]1(CC(=O)NCc2cccnc2)NCCc2nc3ccccn3c21 962985634 QJVNUDIFZVJULJ-LJQANCHMSA-N 335.411 1.797 0 1 EDAF O=S1(=O)C=C(c2ccc(Br)cc2)S(=O)(=O)CC1 1772648934 ARPYCVWXTOWENJ-UHFFFAOYSA-N 337.216 1.591 0 1 EDAF Cc1[nH]c(=O)c(NCc2nc3ccccc3o2)cc1S(C)(=O)=O 5891351 CSYIEYJIIXAYJX-UHFFFAOYSA-N 333.369 1.840 0 1 EDAF N=C(N)NCC[C@H]1OC(=O)c2oc3ccnc4ccc(O)c(c21)c43 15122234 YTJQNXMCZWEMBC-SNVBAGLBSA-N 326.312 1.771 0 1 EDAF biogenic CC(=O)N1CCN(C(=O)C(C)(C)NC(=N)Nc2ccc(C)cc2)CC1 1857540094 NXHQEFIUSDYKIN-UHFFFAOYSA-N 345.447 1.401 0 1 EDAF CS(=O)(=O)CCn1ccc2c(Oc3cc(CN)ncn3)cccc21 1857551259 UPOQBMCXIXVZEP-UHFFFAOYSA-N 346.412 1.727 0 1 EDAF C[C@@H]1c2cc(OC(=O)N(C)C)ccc2N[C@@H]1[n+]1cccc(C(N)=O)c1 28253730 IUEBSZQYGRNNDN-PIGZYNQJSA-O 341.391 1.861 0 1 EDAF CCCn1c(=O)c2nn([C@H]3CCCC[C@H]3O)nc2n(CCC)c1=O 26749386 OBZITOASJYYTLW-NWDGAFQWSA-N 335.408 1.051 0 1 EDAF O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCS(=O)CC1 103230811 FAQIVVNKYOZKQL-UHFFFAOYSA-N 341.864 1.646 0 1 EDAF C[C@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1 28755873 YBVHNIFPQHXKEI-AEFFLSMTSA-N 342.439 1.763 0 1 EDAF CON(C)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 28098006 UMEHQMDLQMRWSG-FXUDXRNXSA-N 332.400 1.715 0 1 EDAF CC(=O)C1=C[C@@]23C[C@@H](C1)[C@@H](O)n1c2c(c2ccccc21)CCNC3=O 14823919 WFZGNGSVHARYTE-CFSSXQINSA-N 336.391 1.981 0 1 EDAF biogenic CC(C)NC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(O)cc2)C1 15672229 LCYYBUQUPSVZIM-HUUCEWRRSA-N 335.404 1.065 0 1 EDAF biogenic O=C(c1ccc(O)cc1O)N1CC[C@@H](S(=O)(=O)c2ccccc2)C1 40899322 RHVVQTXQCBKRAE-CQSZACIVSA-N 347.392 1.786 0 1 EDAF CCN1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95797075 YPNLXOUGQFNUKR-VNHYZAJKSA-N 339.233 1.440 0 1 EDAF COCCOc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N 145882686 DFSGJDVZSCMAOM-UHFFFAOYSA-N 342.359 1.357 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccco1 618013923 DUFJIKFGIRIEIY-GHJWDPDVSA-N 328.372 1.104 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1cccnc1)O2 587410538 XLTGWEAFIPTWIG-QGZVFWFLSA-N 346.408 1.878 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(CO)cc2[nH]1 586951493 PAGLZABQRCDJHE-UHFFFAOYSA-N 338.414 1.859 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(N)c(N)cc3[nH]2)c1 586936167 NQKVRIUEVKQWTF-UHFFFAOYSA-N 334.405 1.409 0 1 EDAF CCCc1c(O)ccc2c1O[C@@H](c1cn(CC(=O)O)nn1)CC2=O 587480806 WIOSPORWNWTACA-CQSZACIVSA-N 331.328 1.727 0 1 EDAF NCCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O 13475109 YWHFBAAAAXXROH-UHFFFAOYSA-N 349.394 1.208 0 1 EDAF NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 13649308 RFOGHWGGUYDCAI-UHFFFAOYSA-N 346.362 1.496 0 1 EDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccncc3nc2-1 13740821 HZWULSFWGIGGAP-IBGZPJMESA-N 349.346 1.475 0 1 EDAF O=c1c2ncn(CCCCO)c2[nH]c2nc(-c3cccs3)cn12 1857546795 GGVSWNXELMQVBG-UHFFFAOYSA-N 329.385 1.873 0 1 EDAF CN(C)CC(C)(C)CNS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C 101474272 CYWZMQMHIWAUMP-DYVFJYSZSA-N 344.521 1.889 0 1 EDAF CC(C)(C)c1ncc2c(n1)CN(c1cc(NCCO)nc(N)n1)C2 67982654 JNYOHNUJUHZJSZ-UHFFFAOYSA-N 329.408 1.071 0 1 EDAF CSc1ncnc2c1ncn2CCCNCCCN1CCCC1=O 61922486 PSLTVMOZBCAECU-UHFFFAOYSA-N 348.476 1.540 0 3 EDAF COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C2)[C@@]1(O)CC[C@@H](O)C3 3874589 LCAHPIFLPICNRW-UVDFWXMISA-N 333.428 1.478 0 1 EDAF biogenic CCOC(=O)[C@@H]1CCCN(Cc2cn([C@@H]3CCCC[C@@H]3O)nn2)C1 73198429 ZHQIEENBUZDADH-BMFZPTHFSA-N 336.436 1.529 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](C)CO)ncc23)ccn1 219746039 WSAUZXUVJAFKDV-JTQLQIEISA-N 326.360 1.831 0 1 EDAF CCOc1ccc2c(c1)CCN[C@H]2c1ccc(S(N)(=O)=O)cc1 84670515 AUFUQBMVEMXWGR-KRWDZBQOSA-N 332.425 1.968 0 1 EDAF CC(=O)N1CC[C@H]2[C@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1 25410176 VMFFMDLPVPFDPI-HOTGVXAUSA-N 347.390 1.988 0 1 EDAF biogenic CC(C)N(C)c1nc2c(N[C@@H]3C[C@H]4C[C@H]3C[C@H]4O)ncnc2n1C 253683297 FTVZUYADPTUEKI-UMSGYPCISA-N 330.436 1.779 0 1 EDAF in-vitro CN(Cc1cccnc1)C[C@H]1OC[C@H]2CN(C(=O)C3CC3)CC[C@@H]12 299842450 GMBOVAGGYNHDCR-KZNAEPCWSA-N 329.444 1.787 0 1 EDAF OC[C@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586887842 GQLJZIHELXXIPZ-CBAPKCEASA-N 344.211 1.987 0 1 EDAF COc1cc2c3c(c1)O[C@](C)(CCN1CCN(C)CC1)[C@@H](C2)C3=O 587443934 NCRPZXJTBQGBJQ-HNAYVOBHSA-N 330.428 1.839 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586902683 LQJACFVQTXURPF-YPMHNXCESA-N 329.381 1.779 0 1 EDAF NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-n3ccnc3)sc12 1772647413 HGLYSFXUKFDLND-JTQLQIEISA-N 342.428 1.745 0 1 EDAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@](=O)CC(N)=O)C1 13584869 KWTQOCIUBIQPRT-MTNMJMNLSA-N 328.865 1.609 0 1 EDAF CCCC[C@H](CO)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1 13649001 GAYKSSWIJAMYBH-XHDPSFHLSA-N 342.386 1.679 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCc1ccccc1 150338582 SPPBQZVRWARTIS-WCVJEAGWSA-N 339.395 1.293 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2F)[C@@H]1O)C1CCCC1 2356287754 PNODSLVOBDKLBN-ULQDDVLXSA-N 336.407 1.350 0 1 EDAF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO 28016730 ZXWIGRDUTDZBSH-UHFFFAOYSA-N 334.376 1.010 0 1 EDAF N[C@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1C(=O)N1CCCC1 28954934 KNISHLONFNCZED-CVEARBPZSA-N 338.411 1.257 0 1 EDAF CC(C)(CCCS(=O)(=O)CCS(=O)(=O)O)N(Cl)Cl 71340865 XPQPJURMLWGOLC-UHFFFAOYSA-N 342.266 1.457 0 1 EDAF Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)ncc2C(N)=O)c1 72125130 FZMCQVGUQKFBIJ-CYBMUJFWSA-N 326.404 1.791 0 1 EDAF COc1ccc(OC)c(Cc2cnc3nc(N)[nH]c(=O)c3c2C)c1 45228005 ZQYIYEFNQAQFKW-UHFFFAOYSA-N 326.356 1.817 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(NCc3cccnc3)ncc1CC2 45367562 OPCCGXSXPYCKGR-UHFFFAOYSA-N 335.371 1.082 0 1 EDAF CC(=O)O[C@H]1C=C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 95620875 JJGYGPZNTOPXGV-XBRIKIQZSA-N 327.380 1.769 0 1 EDAF in-man O=C(O)C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95660921 HAYIOODQFQVPHT-IRUJWGPZSA-N 342.298 1.246 0 1 EDAF CCNC(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95907526 BNAVMIFMGJWBJF-SOUVJXGZSA-N 341.452 1.053 0 1 EDAF C[C@H]1CC(=O)N([C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)C1=O 653780467 JVURCFMCKMMZQZ-STQMWFEESA-N 347.390 1.258 0 1 EDAF COC(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2n1 587256540 KICDLWMKYTWXEZ-SECBINFHSA-N 334.376 1.346 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3ncc(Cl)c(Cl)c3[nH]2)c1 586929132 BNMJOESLRDQOFX-UHFFFAOYSA-N 332.172 1.907 0 1 EDAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1cnn(C)c1)[C@@H](C2)C3=O 587432538 QIFZVJQMFBUAPH-UGSOOPFHSA-N 342.351 1.936 0 1 EDAF Nc1nc(O)c2c(n1)NCC(CSc1ccc(C(=O)O)cc1)=N2 13552289 DVFLJCBBQOODBA-UHFFFAOYSA-N 331.357 1.753 0 1 EDAF in-vitro,metabolite Cc1onc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711664 UBSBMUMPRXIYFM-GFCCVEGCSA-N 340.387 1.796 0 1 EDAF O=C(Nc1ccc(F)nc1)C(=O)N[C@@H]1CCNC2(CCCCC2)C1 1857606093 ZCLATSRAOCVAHR-GFCCVEGCSA-N 334.395 1.730 0 1 EDAF CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 3791049 VXIHQTMCLKWCBN-DJSGYFEHSA-N 338.411 1.680 0 1 EDAF CC(C)(C)NC(=O)CN(Cc1cccnc1)C(=O)c1csnn1 4092533 FODRVUTVAWXFAE-UHFFFAOYSA-N 333.417 1.490 0 3 EDAF CC1=NNC(=O)[C@H]1[C@@H]1CC(c2c[nH]c3ccccc23)=NNC1=S 102963794 YVGSPAVLFMRTFE-IINYFYTJSA-N 325.397 1.931 0 1 EDAF CN(Cc1ccncc1)C[C@H](O)COc1ccc2[nH]c(=O)ccc2c1 27180332 AEEDJEMVEBWRKE-INIZCTEOSA-N 339.395 1.795 0 1 EDAF Cn1nc(C(=O)NCc2ccc(F)cc2)/c(=N/O)c2ncccc21 72317417 QYVOKSKRPNPYMI-KGENOOAVSA-N 327.319 1.327 0 1 EDAF Fc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1 96081763 WVYHJOGNOSKVFP-MOPGFXCFSA-N 333.451 1.807 0 1 EDAF CC(=O)N1N=C(c2ccco2)O[C@@H]1C(=O)NCCc1ccc(O)cc1 299851465 GSAXUUDKFXABAT-QGZVFWFLSA-N 343.339 1.211 0 1 EDAF COC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1N 587554061 ISKDEZNBOJAGNL-UHFFFAOYSA-N 326.312 1.401 0 1 EDAF COc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1C 586937477 FJOMTXYCTRNVJJ-SNVBAGLBSA-N 349.416 1.653 0 1 EDAF CC(C)(SCc1nc2cccc(S(N)(=O)=O)c2[nH]1)C(=O)O 586959391 MUIKAVQPZIGLHY-UHFFFAOYSA-N 329.403 1.307 0 1 EDAF Oc1nc(O)c2ccc(-c3cc(Br)ncc3O)nc2n1 587366276 LZURVCHHRPEVKW-UHFFFAOYSA-N 335.117 1.966 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4[C@@H](C(=O)O)NC[C@H]41)[C@@H](C2)C3=O 587440559 OZJOFKCZJQAQRL-OVFJVZGRSA-N 343.379 1.654 0 1 EDAF O=C1C[C@@]2(CCCN1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973291 JVALCDQVMQENSV-MEBBXXQBSA-N 344.745 1.713 0 1 EDAF O[C@@H](CNCc1ccccc1)COc1cccc2c1C[C@H](O)[C@H](O)C2 169319421 DBLCNFAMWPKNTN-UHOSZYNNSA-N 343.423 1.037 0 1 EDAF O=C(NC1CCCCC1)[C@H]1C(=O)N[C@H](CCc2ccccc2)C1=O 169727309 VCKJRJLSUNFZNW-CVEARBPZSA-N 328.412 1.752 0 1 EDAF Cc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 1857603004 PKNARXWREUKPBP-UHFFFAOYSA-N 339.399 1.152 0 1 EDAF CCn1c(=O)n(CC(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)c2ccccc21 2923241 YBDZYFOOXNJXPY-ZIAGYGMSSA-N 343.427 1.688 0 3 EDAF CC(=O)O[C@H](C)CCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@H]1O 2356415567 OQYOXNVWVYVMKJ-JLHFOLKXSA-N 328.405 1.728 0 1 EDAF CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C 4938670 IDQSLXPWVRGAEJ-UHFFFAOYSA-N 326.400 1.322 0 3 EDAF aggregator CC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2cnn(C)c2)CC[C@]1(C)O 2356288986 NOBVJUGTAIDVAU-OTWHNJEPSA-N 342.443 1.623 0 1 EDAF O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1ccc(F)cc1 103199510 YMRLRCRBFPKZID-AWEZNQCLSA-N 344.367 1.960 0 1 EDAF O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 103600511 ZVVXXJKSFRXSSH-OZTPJHRESA-N 340.162 1.799 0 1 EDAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(C)CC1 2356293466 HTIHHBMLOYHKDR-LLVKDONJSA-N 333.363 1.922 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)Cc3ccccc3)CCN2C(C)(C)C1 2356303003 JGYNABPUKVAPAX-QGZVFWFLSA-N 329.444 1.383 0 1 EDAF CCCCC[C@@H]1CCCCC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=CC(=O)O1 2356804935 ZMWWERJLHJJXTO-DZXRDFMUSA-N 344.448 1.442 0 1 EDAF CC(C)(C)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614071 WHOWLFXSJTUQMS-AWEZNQCLSA-N 334.416 1.951 0 1 EDAF C[C@H]1O[C@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O 49785195 DFNJWJLLEXCFOV-QIDLLAIKSA-N 348.584 1.486 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1 195431848 RFPKWAJKRSWJOD-FIXIBIHLSA-N 340.335 1.130 0 1 EDAF NC(=O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 40940303 FBXMRWZPZORAGU-UHFFFAOYSA-N 349.818 1.827 0 1 EDAF C[C@@H](O)[C@@]12CN(C)[C@H]3[C@@H]4CO[C@@H](C[C@@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 238776944 JDFOFHZAWHYLEB-HYCQHMPVSA-N 340.423 1.222 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=CCCOC2=O 299811399 MYNRXHHRHQIJLU-WMLDXEAASA-N 348.351 1.212 0 1 EDAF CCCCN(CC)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014759 JAQIBBBILUZXPJ-ZQIUZPCESA-N 332.448 1.843 0 1 EDAF CC(=O)N[C@@H]1C[C@H](c2ccc(OCCO)cc2)OC2(CCOCC2)C1 299850793 PAYDHYHCWOIOLM-SJLPKXTDSA-N 349.427 1.963 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3c(F)cnc(Cl)c3[nH]2)CC1 586954410 HXJGPCMKVJOJQY-UHFFFAOYSA-N 347.803 1.394 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3CN[C@H](C(=O)O)[C@@H]31)O2 587400663 NILNNFWWZQUSEL-TVLOEYKUSA-N 330.384 1.754 0 1 EDAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 586940014 VWIOQTDDWHVZSL-VIFPVBQESA-N 346.416 1.679 0 1 EDAF COc1cccc(CCn2cnc3c(N4CCOCC4)ncnc32)c1 1772629015 VYSIKYCVVLWIGU-UHFFFAOYSA-N 339.399 1.914 0 1 EDAF O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(Cl)cc2C1 14949293 LUXKMGMUURSVQM-BBRMVZONSA-N 347.846 1.783 0 1 EDAF C[C@H]1CCC[C@H](C)N1C(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169301728 SJMGCLZKPVQFKD-PQTQVYOHSA-N 330.428 1.973 0 1 EDAF O[C@H]1CCN(Cc2nc(C3(O)CCN(CC4CC4)CC3)cs2)C1 2356373960 LDCXKGNHCSPRTF-AWEZNQCLSA-N 337.489 1.403 0 1 EDAF CCN1CCC[C@H]1CNC(=O)c1nnc(Cc2ccccc2OC)o1 6840024 KSSANKCEEFCSIL-AWEZNQCLSA-N 344.415 1.883 0 1 EDAF O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(C(F)(F)F)s1 103284949 XFHYPYNZMIXJFP-UWTATZPHSA-N 326.281 1.237 0 1 EDAF CC1CCN(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 28135395 WKAFHOCLSQSSNS-UHFFFAOYSA-N 339.461 1.785 0 1 EDAF C[C@@]12CC[C@H](CSc3nnn[nH]3)C[C@]1(C)C[C@H](C(=O)O)NC2 29224211 XTTJVGFNQFHWPI-GIFSMMMISA-N 325.438 1.551 0 1 EDAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O 61902194 LNXNZGUDTNOANV-SFHVURJKSA-N 329.400 1.935 0 3 EDAF CC(C)N[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1 2356730714 CSXSHLHIKWUKRQ-XDNAFOTISA-N 342.443 1.437 0 1 EDAF C[C@H](NC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(=O)O 73314886 ZSELGBPTQUIJHC-VIFPVBQESA-N 340.339 1.132 0 1 EDAF COCCCNC(=O)Nc1snc(-c2ccc(N)cc2)c1C(N)=O 145685902 LDCQPCHMNOJESG-UHFFFAOYSA-N 349.416 1.649 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCCCCC1 618014416 YGMSRMCSOXGPRN-VBQJREDUSA-N 330.432 1.597 0 1 EDAF CS(=O)(=O)/C=C\c1nc2cc(I)cnc2[nH]1 586925800 JGXBKCMCNSJXDH-IHWYPQMZSA-N 349.153 1.578 0 1 EDAF O=C(O)CCc1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O 587941379 OLMDGVQYJGUZCY-UHFFFAOYSA-N 343.133 1.357 0 1 EDAF COc1ccccc1CC(=O)c1nc2cc(-n3cnnn3)ccc2[nH]1 587929830 MOJXOEKKOWAIFC-UHFFFAOYSA-N 334.339 1.973 0 1 EDAF COC(=O)[C@@]1(C)COCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455546 OGTLDBHQACMWBV-NXOUGTEYSA-N 332.352 1.781 0 1 EDAF N[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CCOC1 587248528 SHWKKNQIXKUCCG-LLVKDONJSA-N 335.307 1.431 0 1 EDAF O=C(O)C[C@H](NC(=O)CCc1cccc(C(F)(F)F)c1)C(=O)O 1772629562 FMGPVZOIGLIDIY-JTQLQIEISA-N 333.262 1.682 0 1 EDAF CCC(=O)Nc1cc(O)cc2c1O[C@@H](C=C(C)C(=O)O)[C@H](O)CC2 2356324774 KOLISZHOJXSQBZ-KGLIPLIRSA-N 335.356 1.826 0 1 EDAF COCCCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O 4931013 XFEBHDBINWSNEA-UHFFFAOYSA-N 339.823 1.730 0 3 EDAF Cc1ccc(S(=O)(=O)/C=C/S(=O)(=O)CC2=NCCS2)cc1 53314293 RQOYBZBJBXCFJX-CMDGGOBGSA-N 345.467 1.800 0 1 EDAF COc1ccc2oc(N3CCN(c4ncccn4)CC3)cc(=O)c2c1 103064837 SGVCCVQANVJHLX-UHFFFAOYSA-N 338.367 1.918 0 1 EDAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N1CCC[C@H]1C(N)=O 2356303599 ZMKQPOVWBAWVEN-BDAKNGLRSA-N 335.385 1.546 0 1 EDAF CN1CC[C@H](N(C)C(=O)CNC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 28129998 NFXYJWOHKLHQOY-ZDUSSCGKSA-N 348.834 1.714 0 1 EDAF CC[C@H](C)[C@]1(O)NC(=O)[C@@H](C)n2c1nc1c(c2=O)C=C(OC)C=CO1 14618928 LNZVLFKJDOYTAA-YAXFVEMYSA-N 347.371 1.019 0 1 EDAF biogenic Cn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O 45388072 GKJAWXNDLJPCHD-UHFFFAOYSA-N 340.339 1.259 0 1 EDAF C[C@H](CCn1cccn1)N1CCC(n2cc(C(C)(C)N)nn2)CC1 48130213 MJBNYJDKIUBCLF-CQSZACIVSA-N 331.468 1.784 0 1 EDAF CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1 95573914 RBLSIFSCIAMBSU-AWEZNQCLSA-N 346.387 1.766 0 1 EDAF COC(=O)c1cccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587203183 JIHJQXNFFKROFR-GFCCVEGCSA-N 346.387 1.428 0 1 EDAF Cc1ccnc2c1CCN[C@]2(c1cccc(Br)c1)C(O)O 963064637 BLMMAQIATJSSQQ-INIZCTEOSA-N 349.228 1.853 0 1 EDAF NCCCNCCCCNCCCNC(=O)c1cc2ccccc2[nH]1 13606843 SAQFPAYDNJUQDC-UHFFFAOYSA-N 345.491 1.596 0 1 EDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@@H](C)CN(C)C 770451 VBERWSUYMRWEBV-UGSOOPFHSA-N 333.432 1.892 0 1 EDAF N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)=C(O)O 100388709 FJMAFXVDZZIRBB-HNNXBMFYSA-N 328.368 1.906 0 1 EDAF endogenous,in-vitro CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCCc1c[nH]cn1)C(=O)C2 101216465 NFLOUSBWUCKCLG-XHDPSFHLSA-N 325.434 1.267 0 1 EDAF COc1ccc(C(=O)Nc2cccc([C@]3(C)COCC(N)=N3)c2)nc1 113657056 OPELDBZJLLBNMM-SFHVURJKSA-N 340.383 1.945 0 1 EDAF CC(C)[C@H](CNO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 26260601 GBVOYECWDKSNKD-ZFWWWQNUSA-N 333.388 1.531 0 1 EDAF CN1CCN(C2=Nc3cc(Cl)ccc3Nc3nn(C)nc32)CC1 26398887 SOXXFXPFUQXRQU-UHFFFAOYSA-N 331.811 1.851 0 1 EDAF CC[C@@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150379 MNQANYLTQZFWNZ-SFDCBXKLSA-N 334.347 1.023 0 1 EDAF O=C(NC1CC1)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@H]1O 2356805476 ACIGZASLWSKMAH-IPMKNSEASA-N 344.455 1.622 0 1 EDAF O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1Cl 71341107 CEWXYWCNQZJZCN-NOOOWODRSA-N 339.731 1.855 0 1 EDAF CCS(=O)(=O)c1ccc(O)c(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 195459590 FZJSPCGJXFQMBH-RPVFDAQASA-N 347.392 1.497 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C[C@H](O)COCc1ccccc1 195469782 GHFRKJQLGUMDMK-NNXHMXCWSA-N 327.380 1.371 0 1 EDAF CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95908208 UDNDOFJZCBESNN-JYJNAYRXSA-N 340.464 1.508 0 1 EDAF O=C(NCc1cccs1)[C@H]1CC[C@H]2[C@@H](CCN2c2ncccn2)O1 299842959 LAWOJIUPMLOFJA-RRFJBIMHSA-N 344.440 1.981 0 1 EDAF COC(=O)CN1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438216 NPNAUMQVUZRFBT-CYBMUJFWSA-N 331.368 1.450 0 1 EDAF COc1cc2c3c(c1)O[C@H]([C@H]1NC(=O)c4ccccc4N1)[C@@H](C2)C3=O 587441954 VTNSLZSRJLIPBH-UYHISHBKSA-N 336.347 1.993 0 1 EDAF O=C(NCCc1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1 587228284 MIFBKDMNFORWFQ-UHFFFAOYSA-N 345.384 1.816 0 1 EDAF CCCc1c(O)ccc2c1O[C@H](c1cn(CC(=O)O)nn1)CC2=O 587480797 WIOSPORWNWTACA-AWEZNQCLSA-N 331.328 1.727 0 1 EDAF CCOC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O 5032946 ZHOUTZKFYQZINU-UHFFFAOYSA-N 333.735 1.194 0 3 EDAF CC(=O)O[C@@H]1C=C[C@H]2CCN3C(=O)c4cc5c(cc4[C@H]1[C@H]23)OCO5 5664450 CUIMLFHJPFDAKU-FCMJPMOSSA-N 327.336 1.845 0 1 EDAF O=c1/c(=C\c2ccc(F)cc2)sc2n1CN(c1ccccc1)CN=2 1857604500 QDWSKKPNVWFNJD-MHWRWJLKSA-N 339.395 1.933 0 1 EDAF c1ccc(-n2cnnn2)c(-c2cn(-c3ccc4[nH]ncc4c3)nn2)c1 1857621303 IYRUYYPHGNWMSJ-UHFFFAOYSA-N 329.327 1.786 0 1 EDAF O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccccc2)C1 1857772562 ANZIOQIZPFPQNT-UHFFFAOYSA-N 332.381 1.900 0 1 EDAF Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(N)=O 426828 HIOJOLCNQOBDDB-UHFFFAOYSA-N 329.381 1.316 0 1 EDAF C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27736188 OWDODYNOSWQAGH-KZULUSFZSA-N 344.411 1.841 0 1 EDAF CN1C[C@H](N(C)C)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356507300 ZKRRVVDMRRFSQS-DLBZAZTESA-N 346.475 1.619 0 1 EDAF CC[C@@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)OC 2356861702 UMBXONILSDQYBW-OLZOCXBDSA-N 344.433 1.891 0 1 EDAF COc1ccc2c(OC)c3c(nc2c1OC)O[C@H](C(C)(C)O)[C@@H]3O 14611885 UFSDNXBDTQSQFM-DOMZBBRYSA-N 335.356 1.826 0 1 EDAF biogenic CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2nncn2C)n1 221130415 UAOFIAZQHWNURC-GHMZBOCLSA-N 331.380 1.759 0 1 EDAF CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95907530 BNAVMIFMGJWBJF-RRFJBIMHSA-N 341.452 1.053 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1cccnc1 618013852 AALLTMCKHYGKPV-DETPVDSQSA-N 325.372 1.228 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(C)c(F)cc3[nH]2)CC1 586954237 FIVGMKAOAHAGJV-UHFFFAOYSA-N 326.397 1.654 0 1 EDAF NS(=O)(=O)c1cccc2nc(CCOc3ccc(C=O)cc3)[nH]c12 587566481 OGMWTESKLCWXSD-UHFFFAOYSA-N 345.380 1.644 0 1 EDAF CC[C@@]1(C(C)(C)C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220037 VAEPBGIPPJTYSR-LXIYXOSZSA-N 330.432 1.819 0 1 EDAF Cc1ccsc1CNC(=O)[C@@]1(O)CCN(c2ccccc2)C1=O 147104721 CWYUUSFIFPNKPV-KRWDZBQOSA-N 330.409 1.841 0 1 EDAF CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 1772638708 XLVZUOZTEPGARX-QMTHXVAHSA-N 343.383 1.636 0 1 EDAF O=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CO 5134462 BIDXSZCVYXAGCG-CRGXURCLSA-N 346.423 1.456 0 1 EDAF endogenous,in-vitro COc1cc2c(cc1OC)[C@@H](C)N(Cc1cnc(N)nc1N)CC2 13520512 CUCBSCJBDZZPNK-SNVBAGLBSA-N 329.404 1.778 0 1 EDAF CC[C@@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169355857 MNQANYLTQZFWNZ-HPTBWKMGSA-N 334.347 1.023 0 1 EDAF O=c1n(CN2CCN(c3ccccc3)CC2)c(O)c2n1CCCC2 169714888 PYDQDHZXMJZQLP-UHFFFAOYSA-N 328.416 1.471 0 1 EDAF C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356345669 XLKCBPRCWUMKHY-DPHWGNNJSA-N 334.409 1.034 0 1 EDAF COCCN1C(=O)CO[C@@H]2CN(Cc3cnc4ccccc4c3)C[C@@H]21 2356371742 PGASDMAWQJQZTF-ZWKOTPCHSA-N 341.411 1.293 0 1 EDAF O=C(c1cccnc1)N1CCN2C(=O)N(C3CCCCC3)C[C@@H]2C1 2356300608 NUWREMUYKQBCHE-INIZCTEOSA-N 328.416 1.976 0 1 EDAF CCOC(=O)[C@](Cc1ccco1)(NC(C)=O)C(=O)Nc1ccccc1 103277028 AMTUUSCEKIWZSL-GOSISDBHSA-N 344.367 1.899 0 1 EDAF COc1ccc(C2=C(C)C(NC[C@H]3CCCO3)=NS2(=O)=O)cc1 21525883 VTTIFSFVODJPEX-CQSZACIVSA-N 336.413 1.937 0 1 EDAF CC(=O)N1CCOc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21 20488215 YQUSBRYXKBUDHO-LBPRGKRZSA-N 338.429 1.995 0 1 EDAF COC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C1CCCCC1 26507852 NFMPCWZITVVQKV-HOTGVXAUSA-N 334.416 1.500 0 1 EDAF CCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 28643228 QXBJEFXNNOIYNV-KBPBESRZSA-N 325.365 1.016 0 1 EDAF CCNC(=O)[C@@]1(C)CCN(Cc2noc(-c3c(C)noc3C)n2)C1 61903311 QHODZYDAOUVJCJ-INIZCTEOSA-N 333.392 1.690 0 3 EDAF CCc1cn([C@@H]2O[C@H](C(=O)OC)C[C@H](O)[C@H]2O)c2cccc(OC)c12 2356786877 SURBPXHMQDMAKC-GUDXXQAFSA-N 349.383 1.395 0 1 EDAF C[S@@](=O)/C=C/C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 35086363 YIMIJWXCYXPRAS-ALQZCGPLSA-N 332.425 1.657 0 1 EDAF Cc1cc(O)c2c(=O)c(=O)c(=O)c3c(O)c4c(c1c23)O[C@H](C)C4(C)C 13374242 JTGPBXBAOCOOAM-SSDOTTSWSA-N 340.331 1.727 0 1 EDAF biogenic C[C@H](NC(=O)c1nc(-c2cnccn2)nc(O)c1O)c1ccccc1 84708326 AUWPXNYQJWAZMV-JTQLQIEISA-N 337.339 1.836 0 1 EDAF CCOc1ccc2c(c1)CCN[C@@H]2c1ccc(S(N)(=O)=O)cc1 84670514 AUFUQBMVEMXWGR-QGZVFWFLSA-N 332.425 1.968 0 1 EDAF O=C(NCCO)c1ccc(OCc2conc2-c2ccccn2)nc1 142515640 AHUSPBKZGQZHQB-UHFFFAOYSA-N 340.339 1.433 0 1 EDAF O=C(O)C[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907732 VXRNUGHLEKMVAC-CDMKHQONSA-N 344.314 1.470 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12)NCC1CC1 299843306 QHMQBEQVTBQBET-KSZLIROESA-N 329.444 1.692 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587141826 XQRFSURJKQTLHH-UHFFFAOYSA-N 347.331 1.598 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc3c(cc2[nH]1)OCO3 586940231 XQLRMIWNTFPKJT-MRVPVSSYSA-N 349.372 1.065 0 1 EDAF CC(C)(C)C1CS(=O)(=O)C(c2ccccc2O)S(=O)(=O)C1 13733457 KWEKBQYKSWBFBE-UHFFFAOYSA-N 332.443 1.896 0 1 EDAF CCn1c(O)c(C(=O)NCCN2CCCCC2)c(=O)c2ccccc21 19229002 SBCAMCOJLXMZJK-UHFFFAOYSA-N 343.427 1.943 0 1 EDAF CC[C@@H]1[C@H](O)N2[C@H]3C[C@@H]1[C@H]1[C@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O 169292664 CJDRUOGAGYHKKD-CREJPCDPSA-N 326.440 1.555 0 1 EDAF in-man C[C@@H]1CCCCN1c1nc(-c2nc(S(C)(=O)=O)n[nH]2)cs1 1857637395 RVTHHKNAVCNEGA-MRVPVSSYSA-N 327.435 1.711 0 1 EDAF O=C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)C1 6580483 MVCHKYHIVVDCAX-KRWDZBQOSA-N 337.379 1.224 0 1 EDAF Cc1c(C)[n+](C)c(C)n1C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 27757030 KRRGSFHDMGRRAY-MRXNPFEDSA-N 338.453 1.343 0 1 EDAF COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3C[C@@H]4c5ccccc5N[C@@H]4[C@@H]3C[C@@H]21 58525417 CTDOYKBHHNATAI-AXXMJVAASA-N 342.439 1.829 0 1 EDAF OC[C@H]1O[C@@H](c2nc(-c3cccc4ccccc34)no2)[C@H](O)[C@@H]1O 61926316 UQKNOSCXPDPYQH-KBUPBQIOSA-N 328.324 1.044 0 3 EDAF CO[C@H]1NC(=O)N(S(=O)(=O)c2c(C)cc(C)cc2C)[C@@H]1OC 73310634 JNDUQBWFSXESIA-CHWSQXEVSA-N 328.390 1.271 0 1 EDAF COc1cc(OC)c2c(=O)cc(C)oc2c1[C@H](O)[C@H](O)C(C)(C)O 13327940 GTZHXOCRVWBOOO-HOCLYGCPSA-N 338.356 1.284 0 1 EDAF biogenic COc1cc(Oc2c[nH]c(=N)[nH]c2=N)cc(OC)c1Br 1911575139 XPVFWJVLKFTSBU-UHFFFAOYSA-N 341.165 1.874 0 1 EDAF CC[C@@H](C)c1nc2nc(N(C[C@@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231434 TYKQMFXRADCCQE-IJLUTSLNSA-N 334.420 1.400 0 1 EDAF O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1cccnc1 43012839 MQPUTFKKYGPCBB-UHFFFAOYSA-N 334.379 1.821 0 1 EDAF C=CC/C(C=O)=C1\O[C@@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1 222280226 LSWFYHUYIAXPOB-DNKOWWELSA-N 327.336 1.716 0 1 EDAF CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(Cc1nccs1)C2 95794129 COGMXKBNNYRRTO-NVXWUHKLSA-N 343.452 1.704 0 1 EDAF Nc1ncnc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O 653869543 MTLJJWIJIMNNBU-CIQYLNAISA-N 335.414 1.104 0 1 EDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(-n3cnnn3)cc2[nH]1 587094187 LWGIFNXYKYEJDD-ZETCQYMHSA-N 339.281 1.668 0 1 EDAF O=C(O)C[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603283 LJGOHZPEOOHACP-GUYCJALGSA-N 344.275 1.652 0 1 EDAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(C(O)O)[C@@H](C2)C3=O 587453727 ZROKBCRAFOXMCT-IFXJQAMLSA-N 326.348 1.957 0 1 EDAF O=C1[C@@H]2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 13760032 UNCFXAXRACPPRL-HNNXBMFYSA-N 348.834 1.846 0 1 EDAF COC(=O)Cc1cnc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)s1 2759038 NJTABUOLHYYUDX-JTRYMVSWSA-N 338.385 1.544 0 1 EDAF Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCc1cc(CO)no1 3590216 PSINSHFNSBFORR-UHFFFAOYSA-N 343.387 1.986 0 1 EDAF O=C1C[C@H](CCN2CCC3(CC2)NCNC3=O)Cc2ccccc21 28460339 OKBBBHJECDSKHC-CQSZACIVSA-N 327.428 1.333 0 1 EDAF Cn1cc(CN2C[C@H](F)[C@H](OCc3nc4cccnc4[nH]3)C2)cn1 2356300933 ZUVDNWKMVSLMOQ-GXTWGEPZSA-N 330.367 1.431 0 1 EDAF CCS(=O)(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCN(C)CC1 22458093 JFMSKBBKWBFBTG-JSGCOSHPSA-N 331.507 1.364 0 3 EDAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@@H]1O 2356512607 ZKCJRKHDXDJFPH-FVISNJHHSA-N 326.389 1.050 0 1 EDAF O=C1O[C@H](n2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c2ccccc21 28231648 PWGDVXXZKZGWGG-JSGCOSHPSA-N 332.287 1.175 0 1 EDAF CCCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1 36139271 XKQNLGKAMDWDMA-UHFFFAOYSA-N 335.429 1.244 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccc[nH]3)nc2n(CCCOC)c1=O 43072582 JOYKULOTNFAOOF-UHFFFAOYSA-N 331.376 1.328 0 1 EDAF CC(=O)Nc1ccc(Nc2ncnc3c2cnn3CC(=O)O)cc1 96914179 PJONLXFLYZURCX-UHFFFAOYSA-N 326.316 1.613 0 1 EDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CC2)C1 261167872 SHIYOUABBILWML-TXEJJXNPSA-N 335.433 1.255 0 1 EDAF O=C1CO[C@H]2CN(C[C@H]3CCOC3)C[C@@H]2N1Cc1cccc(F)c1 299842102 DBWVPYLBBCOQLS-PVAVHDDUSA-N 334.391 1.274 0 1 EDAF O=C(C1CCOCC1)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@H]21 299843320 QPUWHSBZSWONKG-BFYDXBDKSA-N 332.400 1.645 0 1 EDAF Nc1nc(C(F)(F)F)c(-c2ccc3c(O)nc(O)nc3n2)s1 587368947 XWPITKKTUBBRKW-UHFFFAOYSA-N 329.263 2.161 0 1 EDAF COc1cnc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc1Cl 587064354 AEKSZBOHVLIOSV-UHFFFAOYSA-N 338.776 1.934 0 1 EDAF COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1OC 5889432 KVVYXYFMGZBRSZ-UHFFFAOYSA-N 344.400 1.894 0 1 EDAF Cc1cnccc1CNC(=O)C[C@H]1C(=O)NCCN1CC(C)(C)C 13596463 RQLNOPYLQNBREM-HNNXBMFYSA-N 332.448 1.243 0 3 EDAF O=C1C2=N[C@@H]3C[C@@]45C[C@@H]([C@H](O)C=C4S3)[N+]3=C(c4c(c[nH]c41)CC3)[C@@H]25 169723199 BTVQWNTYNLEIKA-LVMMJBNSSA-O 338.412 1.120 0 1 EDAF COc1c(C)c(O)c2c(c1O)c(COC(=N)O)c1n2C[C@@H]2[C@H]1[N@]2C 1857534031 IHOKESIXMFTZAG-LPVDOIAESA-N 333.344 1.748 0 1 EDAF O=C(c1cnn(-c2nc(=O)c3ccc(F)n3[nH]2)c1C1CC1)N1CCC1 1857595353 QJLMQEVUZVRLFG-UHFFFAOYSA-N 342.334 1.071 0 1 EDAF O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cccnc1 1857619153 ITYRVEDPENLOKE-UHFFFAOYSA-N 331.807 1.891 0 1 EDAF COCC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 26158550 XGVDAKKLCYJSSY-CYBMUJFWSA-N 339.388 1.347 0 1 EDAF CC[C@@H]1CN(C(=O)C(C)(C)C)CC[C@@H]1CC(=O)NCCNC(C)=O 25429917 NVIKXMKUKPEASL-HUUCEWRRSA-N 339.480 1.550 0 1 EDAF biogenic CO[C@H]1C[C@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1 2356656845 ZUXFIJPHPBYOTL-KWQFWETISA-N 325.162 1.631 0 1 EDAF O=C1NC[C@H]2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1 43178836 NJLXOYXODZFEFN-INIZCTEOSA-N 342.420 1.859 0 1 EDAF CC[C@@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(CCOC)c2=O)N1 82207762 DMSVFTSAPIHWFP-GFCCVEGCSA-N 338.452 1.709 0 1 EDAF CNC(=O)[C@H]1C[C@H]2CN(Cc3cccnc3OC)C[C@@H]2N1C(C)C 299843648 VTZJOTKADDYJCE-XHSDSOJGSA-N 332.448 1.119 0 1 EDAF COc1ccc(-n2c(O)nc3ccc(OC)cc3c2=O)c(CO)c1 653703935 JRIRAYLCMMHKLC-UHFFFAOYSA-N 328.324 1.601 0 1 EDAF C[C@@]1(c2nc3c(O)nc(O)nc3[nH]2)C=C(c2ccccc2F)NO1 587154321 DGWVLYISLZBDCR-HNNXBMFYSA-N 329.291 1.694 0 1 EDAF COC(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930975 YBKDEGDFEITRCH-UHFFFAOYSA-N 345.380 1.805 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(F)cc(F)c2[nH]1 586923264 HUNPYYXWHCCYSX-UHFFFAOYSA-N 326.328 1.690 0 1 EDAF Nc1ccc(-c2ccc3nc(C[C@@H](O)CC(=O)O)[nH]c3c2)cc1N 586887313 FCPMHXRJPCXGSC-LLVKDONJSA-N 326.356 1.772 0 1 EDAF O=C(O)[C@H]1C(c2nc3cc(Br)ncc3[nH]2)[C@@H]1C(=O)O 587971328 ZPHWHXHYYLGPIM-YUMQZZPRSA-N 326.106 1.219 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc(CCO)ccc3[nH]2)cc1 586930898 VDLCNMRBPJOUIV-UHFFFAOYSA-N 331.397 1.553 0 1 EDAF O=C1C=C[C@H](O)[C@@H]2[C@@H]1[C@@H](O)C=CC21Oc2cccc3cccc(c23)O1 14958816 WKESGSKGMIPHTP-KODHJQJWSA-N 336.343 1.970 0 1 EDAF biogenic CC[C@@]12CC3=Nc4ccccc4[C@](O)(CCN(C[C@H]4O[C@H]41)C2)C3=O 169654737 JYOSOFOPWRUQKW-OQIJWPOYSA-N 326.396 1.803 0 1 EDAF COc1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1OC 1857593618 SVEQOMWZUGNUJU-UHFFFAOYSA-N 341.172 1.493 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1 3905711 NDACCRWXRFMMPB-WVKUQDAKSA-N 326.356 1.010 0 1 EDAF CN1C=C(S(=O)(=O)n2cc(CCN)c3ccccc32)S[C@@H]1N 28861842 ZRRZNRTZCFCZFL-CQSZACIVSA-N 338.458 1.040 0 1 EDAF CN1CC[C@@H](N(C)C(=O)CNC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 28129991 NFXYJWOHKLHQOY-CYBMUJFWSA-N 348.834 1.714 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@H]31 2356481159 GAZBADKQZDXFCT-MLHJIOFPSA-N 331.368 1.305 0 1 EDAF CN1C[C@H](NC(=O)C(C)(C)C)CCC[C@H](C(=O)NC2CC2)CC1=O 2356690554 CAMQUTNBCIHLBE-GXTWGEPZSA-N 337.464 1.445 0 1 EDAF CS(=O)(=O)N1CC[C@@H]([C@@H]2Cc3[nH]c(=O)c4ccccc4c3CO2)C1 210438326 VEQPFKCEWHLXQF-BZNIZROVSA-N 348.424 1.251 0 1 EDAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 87723438 QSMMSROGHQAUSB-XBRIKIQZSA-N 329.396 1.993 0 1 EDAF Cn1c(=O)c2c(nc(COc3cccc(Cl)c3)n2C)n(C)c1=O 84689677 PNBDKQGFYNGWPY-UHFFFAOYSA-N 334.763 1.203 0 1 EDAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)O)cs2)c1 82085653 SIWRMCMGMGGNEW-UHFFFAOYSA-N 336.369 1.984 0 1 EDAF Cc1cc(=O)[nH]c2cc(N3C(=O)CS[C@H]3N3CCOCC3)ccc12 96905477 FYEUTKWEYVOWRF-KRWDZBQOSA-N 345.424 1.532 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@@H](O)[C@@H](O)CO)N1 587831495 HTQFKCAMCXWCMG-BWWFWGKFSA-N 348.212 1.268 0 1 EDAF Cc1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1C 586940290 ZAYCYZDHELRZKC-NSHDSACASA-N 333.417 1.953 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(=N)N)cc2[nH]1 587223705 DMSLMFIAZIHSBX-NSHDSACASA-N 337.383 1.931 0 1 EDAF COC(=O)[C@H]1Sc2cc(=O)n(-c3ccc(Cl)cc3)nc2C1=O 957868989 KKKTUOFCGMUUPD-ZDUSSCGKSA-N 336.756 1.716 0 1 EDAF CCOC(=O)C(=O)C[C@]1(c2cccnc2)NCCc2c(C)ccnc21 963089899 RKXYEQJXWOIETH-LJQANCHMSA-N 339.395 1.697 0 1 EDAF CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2cc3ccccc3oc2=O)S1 199827540 ZPGQKVJOZMLKOH-MRXNPFEDSA-N 345.380 1.968 0 1 EDAF CCCNC(=O)[C@H]1CCCN(c2nn3c(=O)cc(C)nc3s2)C1 5149059 WYYBLLTYSMVXAK-NSHDSACASA-N 335.433 1.202 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3O)nc2n(CCC)c1=O 13473636 SDUXPKISILVLFB-UHFFFAOYSA-N 344.371 1.785 0 1 EDAF NCCS(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1239114271 WRMWGYBMHXESSM-YLFCFFPRSA-N 339.505 1.170 0 1 EDAF C[C@H](CN(C)C)NC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1 769427 DXOVLWISKPAEDX-FZKQIMNGSA-N 332.448 1.560 0 1 EDAF CC(=O)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@@H](O)C1 2356322239 JVJWFAIBMKVJMT-RYUDHWBXSA-N 348.321 1.117 0 1 EDAF CCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1 2965099 LGHNDTNLBJZRQQ-UHFFFAOYSA-N 327.446 1.843 0 3 EDAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1N2C 2356328780 HMSYCWNYGYVPME-DUQPFJRNSA-N 347.411 1.473 0 1 EDAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C[C@@H](O)COCc1ccccc1 61931180 GHFRKJQLGUMDMK-JJTUDDRGSA-N 327.380 1.371 0 1 EDAF CCN(CC)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCOC 2356298539 JYALQCAPSTWMMV-JYJNAYRXSA-N 342.553 1.149 0 1 EDAF CS(=O)(=O)Nc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1 27895130 VNMPOUHKGUHIJC-UHFFFAOYSA-N 347.400 1.540 0 1 EDAF CC[C@@H](O)CNC(=O)C1(N2CCN(CC)CC2)Cc2ccccc2C1 23372869 VCRFCTFHTNAQLD-GOSISDBHSA-N 345.487 1.049 0 1 EDAF CCCC(=O)N1CC[C@]1(C)C(=O)Nc1ncc(C(=O)OC)s1 61903163 GNPSZVWNXUSZNW-CQSZACIVSA-N 325.390 1.659 0 3 EDAF C[C@H](O)[C@@H]1C(=O)O[C@@H]2[C@H]1C1=CCCN3CCC[C@@]14[C@H]2C[C@H]1CO[C@@]34C1 2356616884 JQYPNSFOJGBSOS-FPTVGRGDSA-N 345.439 1.704 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(C)cn3)[C@H]2O)cc1 2356720499 BOYCPZSMVMJNRT-ZBRFXRBCSA-N 345.399 1.016 0 1 EDAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356760491 NJSZAOQCCDFSCR-LQCKPJBFSA-N 348.436 1.424 0 1 EDAF c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CC2)cc1 2356823402 GMIBKZQXVDRUBG-FPCVCCKLSA-N 327.388 1.047 0 1 EDAF O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1cnccc1Cl 35075445 IYGUDGGOAHOKIB-UHFFFAOYSA-N 346.818 1.935 0 1 EDAF C[C@H]1C[C@@H]([C@@H]2CC[C@]34O[C@H](CC[C@@]35CC(=O)[C@H](C)O5)CN24)OC1=O 70454844 VYNRXBSYVPBXMO-DRNVOFMISA-N 335.400 1.408 0 1 EDAF biogenic,in-vitro C[C@@H]1C[C@H]([C@@H]2CC[C@@]34O[C@@H](CC[C@@]35C[C@@H](C)C(=O)O5)CN24)OC1=O 14715377 GRCVOPKGGZCLPF-UZUDWBNBSA-N 335.400 1.613 0 1 EDAF biogenic CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCc3ccccn3)n2)C1 82203479 LLYNUTOBRPPOFG-OAHLLOKOSA-N 326.404 1.507 0 1 EDAF CC1(C)C=C(C(=O)NCCCNC(=O)Cc2ccccc2)C(C)(C)N1 40466932 GLGWPJGAWZGNPA-UHFFFAOYSA-N 343.471 1.938 0 1 EDAF CO[C@H]1OC(=O)[C@@]2(C)CC(C)(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](C)[C@H]1[C@@]32O 238751312 GOGNSPHNRCZEML-XRSMWATOSA-N 340.416 1.887 0 1 EDAF CC(=O)NCc1ccnc([C@H]2CCCN2Cc2ncccc2F)n1 257322671 WGXZIJKPFSGARI-MRXNPFEDSA-N 329.379 1.984 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)CC(F)(F)F 618014900 LDVDDNQZOQQNCP-OUJBWJOFSA-N 344.337 1.215 0 1 EDAF CCS(=O)(=O)NCCCc1nc2c(Br)ccnc2[nH]1 586942424 KPLSQRYNTAWFBZ-UHFFFAOYSA-N 347.238 1.592 0 1 EDAF CC(C)(C)OC(=O)N(Cc1nc2c[nH]c(=N)[nH]c-2n1)C[C@H]1CCCO1 587197687 SMTRBVLCAXGRRE-SNVBAGLBSA-N 348.407 1.633 0 1 EDAF CS(=O)(=O)c1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2c1 587249823 KJSJCHWCTUJPIC-UHFFFAOYSA-N 331.353 1.914 0 1 EDAF C[C@@]1(CC(=O)NCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587511778 NMKSGEJRGLMCBH-SFHVURJKSA-N 331.368 1.880 0 1 EDAF Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12 169352031 BFBJCHADKLXZFV-UHFFFAOYSA-N 346.293 1.424 0 1 EDAF COc1cc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)cc(OC)c1O 200041769 JDEBLAIUKXAQFI-DLBZAZTESA-N 332.308 1.792 0 1 EDAF Cc1cc(N2C[C@H](C(=O)O)CC2=O)c(Cl)c(C)c1S(N)(=O)=O 1857553193 PXKOFARYUUHCAL-MRVPVSSYSA-N 346.792 1.042 0 1 EDAF C[C@]1(C(=O)N[C@H]2CCCCNC2=O)CON=C1c1ccc(Cl)cc1 769234 VYVXPSDUHQSFAK-GUYCJALGSA-N 349.818 1.866 0 1 EDAF CN1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)Nc1ccccc12 102930109 YAOMJZFSCVHCJE-GQWAEJPESA-N 347.374 1.585 0 1 EDAF CC(=O)[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NCCC(C)C 26984571 USRSDLOUCZONOA-BMFZPTHFSA-N 342.480 1.656 0 1 EDAF COc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(N(C)C)cc2)c1 29319311 ZNQRHEAIMGYXIO-UHFFFAOYSA-N 339.359 1.589 0 1 EDAF C[C@H]1CCCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)C1 21871410 CHDFVDCNEBMLIY-ZDUSSCGKSA-N 343.431 1.578 0 1 EDAF O=C1NC(=O)N(Cc2ccco2)[C@@H]2NCN(Cc3ccccc3)C[C@@H]12 215295053 KKIPSVQRKDQDOG-CVEARBPZSA-N 340.383 1.337 0 1 EDAF CCCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 45337872 LKBFWJVEBQLPGG-BZUAXINKSA-N 332.400 1.445 0 1 EDAF N[C@H](CNC(=O)Cc1c[nH]c2cccc(Br)c12)C(=O)O 43072156 HHYQNQHOLBUFOH-SECBINFHSA-N 340.177 1.001 0 1 EDAF CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCNCC1 49113186 JZEWMWJDKFJBIJ-DLBZAZTESA-N 349.406 1.016 0 1 EDAF COc1cc2c3c(c1OC)C1=CC[C@H](O)C[C@@H](O)[C@@H](O1)[C@@H]3NCC2 238755383 UPEXXQNYQJJGAY-YGSYIFCWSA-N 333.384 1.146 0 1 EDAF Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1 95921099 BGQWILAWEWZMTG-BBRMVZONSA-N 345.447 1.707 0 1 EDAF in-vitro Cn1cc(C(=O)NC[C@H]2OC[C@H]3CN(Cc4ccco4)CC[C@@H]23)cn1 299843693 WOVQVQHNGQGIES-DJIMGWMZSA-N 344.415 1.280 0 1 EDAF O=C1CSC[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)N1 587044371 UTWMOMYDYVNMKP-GSVOUGTGSA-N 337.714 1.881 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@](CCCCC(=O)O)(C(=O)O)NCC2 962932599 SDFZZAOLVNTXBO-GOSISDBHSA-N 348.399 1.459 0 1 EDAF COc1cc2c(cc1OC)[C@]1(C=CO[C@@H](CO)C1=O)N(C)[C@H](C)C2 962640701 RRBLVEVTWDZIFT-VOZBZGINSA-N 333.384 1.249 0 1 EDAF Cc1nc(N)sc1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963528537 UARRANXBHUTFQP-MGPLVRAMSA-N 333.413 1.910 0 1 EDAF CCCN1CCc2c(c(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1 13743329 AYKHPSMVRLCRKQ-UHFFFAOYSA-N 338.205 1.747 0 1 EDAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nccnc4C3)ncnn12 169711800 FDVYIMZTKPFUHM-GFCCVEGCSA-N 337.387 1.289 0 1 EDAF CCc1cc(=O)n2nc([C@@H]3CCCN3C(=O)c3ccccn3)cc2[nH]1 1857579882 VGADYMMEPWSGEZ-HNNXBMFYSA-N 337.383 1.957 0 1 EDAF COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C2)[C@]1(O)CC[C@@H](O)C3 12500931 LCAHPIFLPICNRW-OPGCRTJHSA-N 333.428 1.478 0 1 EDAF biogenic,in-man N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)=C(O)O 69488195 ABGMEWNLMQJICW-CYBMUJFWSA-N 341.371 1.405 0 1 EDAF endogenous,in-vitro COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2CC(=O)O 36177205 NNXMMDLIBQXLIJ-HOSILWTGSA-N 347.367 1.323 0 1 EDAF COc1c(O)ccc2c1OC[C@]1(O)c3cc4c(cc3O[C@@H]21)OCO4 14648524 MWQPAELXDZZOEN-IRXDYDNUSA-N 330.292 1.843 0 1 EDAF biogenic CCCCc1nc2nc(N(C[C@H](C)O)C[C@H](C)O)ccc2[nH]c1=O 82231469 NPEGRYCTWYRBCK-RYUDHWBXSA-N 334.420 1.229 0 1 EDAF COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@H](C)NC2=O)cc1 95661274 ASJCEZPPVFLSCI-DZGCQCFKSA-N 344.415 1.571 0 1 EDAF COc1cccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)c1 95596940 JIFDQSFRBJEEAE-CMDGGOBGSA-N 325.368 1.755 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1 587955439 JUZZZOVBCGBKCU-UHFFFAOYSA-N 339.417 1.857 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2c(Cl)ccnc2[nH]1 586921519 JQXMCNHWVRRMJJ-UHFFFAOYSA-N 325.781 1.460 0 1 EDAF CS(=O)(=O)/C=C\c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586925991 LLWOMQHQBBOAGG-IHWYPQMZSA-N 326.687 1.992 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CN4[C@@H]5C[C@H](O)C[C@H]4C[C@@H]1C5)[C@@H](C2)C3=O 587439433 VTBFIUMUKLFJQH-KJZZDSMUSA-N 341.407 1.799 0 1 EDAF CCS(=O)(=O)c1ccccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586922403 MFFJZGAEQHQHTE-UHFFFAOYSA-N 337.792 1.831 0 1 EDAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 586940010 VWIOQTDDWHVZSL-SECBINFHSA-N 346.416 1.679 0 1 EDAF CC(=O)N[C@@H](O)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385053 BEQVYRXOYNIXJC-OALUTQOASA-N 340.379 1.892 0 1 EDAF CCN1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](C(=O)OC)C1 587393126 GHFCIPZRBKDPLJ-FZKQIMNGSA-N 332.400 1.796 0 1 EDAF O=C1CSC[C@@H](c2nc3ccc(Br)c(O)c3[nH]2)N1 587044182 RDEOWONAXHEYDP-ZETCQYMHSA-N 328.191 1.935 0 1 EDAF Cc1ccnc2c1CCN[C@]21C(=O)Nc2cc3c(cc21)OCCCO3 963070635 PGBXQDCZULIAHS-IBGZPJMESA-N 337.379 1.893 0 1 EDAF C[C@@H]1C/C(=C2\O[C@@H]3CC(=O)N3[C@H]2C(=O)OCc2ccccc2)C(=O)O1 205376996 DVLLKFBRONEGAN-JERFKHCPSA-N 343.335 1.277 0 1 EDAF CC1(C)Cc2c(sc(NC(=O)C3(O)CC3)c2C(N)=O)C(C)(C)O1 1772594203 NSTLMMBKKJTRAI-UHFFFAOYSA-N 338.429 1.897 0 1 EDAF COC(=O)C1=CNC(=O)[C@H]2[C@@H]1C[C@H](OC(=O)c1cccnc1)[C@@H]2C 14722921 IRRSEZXMTJDATB-PCGAWMICSA-N 330.340 1.066 0 1 EDAF N=C(N)c1ccc(COc2ccc(C(=O)NCC(=O)O)cc2)cc1 13802308 UGLSHEYAISHSIG-UHFFFAOYSA-N 327.340 1.364 0 1 EDAF COCCNC(=O)c1c(C)oc2nc(C)nc(N3CCOCC3)c12 8596816 OUUYHKSZVUAXCH-UHFFFAOYSA-N 334.376 1.052 0 1 EDAF COC(=O)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O 103198982 AWLISJDPBNXEIO-UHFFFAOYSA-N 334.284 1.771 0 1 EDAF CC1(C)Oc2ccc(NC(N)=S)cc2[C@H](N2CCCC2=O)[C@@H]1O 27555610 CJJADENLVKBDGQ-KBPBESRZSA-N 335.429 1.538 0 1 EDAF CCNC(=O)[C@]1(C)CCN(Cc2noc(-c3c(C)noc3C)n2)C1 61903310 QHODZYDAOUVJCJ-MRXNPFEDSA-N 333.392 1.690 0 3 EDAF COc1c(O)ccc2c1C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@H]2O[C@H]1C 14856182 VQAHDQIOJTXEAY-GEHGQTTBSA-N 330.292 1.179 0 1 EDAF biogenic NC(=O)CC[C@H](C(=O)O)N1C(=O)c2cc3ccccc3cc2C1=O 49045558 IDNMUEQRHUZNJC-CYBMUJFWSA-N 326.308 1.155 0 1 EDAF COc1cccc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)c1 84670116 IOUDOXXYMSJSAS-UHFFFAOYSA-N 348.424 1.836 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C[C@@H](O)COCc1ccccc1 195469777 GHFRKJQLGUMDMK-BPKGMFCQSA-N 327.380 1.371 0 1 EDAF COC(=O)c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c(=O)c1O 84710080 CCYPCAVGXQTYHD-UHFFFAOYSA-N 332.209 1.883 0 1 EDAF COC1CCC2(CC1)Cc1ccc(F)cc1[C@]21N=C(N)N(C)C1=O 141607648 DDKBCFYBMSYXAG-ZTUNLMCQSA-N 331.391 1.939 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@H](O)[C@@H]1OC(=O)[C@]3(C)[C@@H]4O[C@@H]4C[C@@]2(C)[C@@H]13 606574510 ACXQJXRUXSASPM-FONZBLGASA-N 346.379 1.787 0 1 EDAF biogenic CN1C(=O)[C@H](c2ccc3c(O)nc(O)nc3n2)C(=O)c2ccccc21 587557964 NNUQOTQXEZCNDZ-GFCCVEGCSA-N 336.307 1.379 0 1 EDAF CN1CCc2c(Br)cccc2[C@@]12CCN(CC(=O)O)C2 963288474 BSOJISWIQWNLGO-HNNXBMFYSA-N 339.233 1.923 0 1 EDAF Cc1cc(C)c(C(=O)N2CCC[C@H](CNS(=O)(=O)N(C)C)C2)o1 12431577 KSYMBHRZMAYREH-CYBMUJFWSA-N 343.449 1.145 0 3 EDAF CN(C)C[C@H]1COc2ccc3nc4n(c3c2C1)C[C@H](CN(C)C)CN4 13675195 FIPRRHYNEZXZGC-KBPBESRZSA-N 343.475 1.752 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1 150338605 NDACCRWXRFMMPB-OXHZDVMGSA-N 326.356 1.010 0 1 EDAF CC(=N)NCc1cccc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)c1 1857537960 FOUQHDQARQNECG-SFHVURJKSA-N 340.427 1.665 0 1 EDAF O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1 1857557106 ZZGIOJNVAOUXRN-UHFFFAOYSA-N 332.795 1.286 0 1 EDAF O=C(O)C=CC=C1[C@H](O)C[C@H](O)C12Oc1cccc3cccc(c13)O2 2356323998 GYUMSFUODMAKEE-CJNGLKHVSA-N 340.331 2.000 0 1 EDAF COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OC)nc21 4238224 CVZCETBXNRNXFQ-UHFFFAOYSA-N 342.355 1.517 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C(C)=O 100645244 OHUOYIUXXBLSTC-WCVJEAGWSA-N 331.368 1.784 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O)c1ccccc1 2356287435 IXEQJQDSOYOIGU-OWCLPIDISA-N 332.425 1.396 0 1 EDAF Nc1ncc(C(=O)CCNC(=O)c2cc(Br)c[nH]2)[nH]1 103298129 HVWONGNVNDOXDY-UHFFFAOYSA-N 326.154 1.085 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@@H]1CC[C@@H](O)C1 117787179 DWGMRYYJRVOZFN-VXGBXAGGSA-N 340.387 1.169 0 1 EDAF CC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](C)CN2 82212649 VTMWNULVHXYBFV-VIFPVBQESA-N 332.335 1.142 0 1 EDAF COc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC 45334947 GCUWFYJCBLIYBK-UHFFFAOYSA-N 349.391 1.261 0 1 EDAF CN1CC(=O)[C@@]2(C=C1CN)CC(=O)c1ccc3c(c1O2)CCCC3 587516228 ASPMQGZCUWUALF-LJQANCHMSA-N 326.396 1.627 0 1 EDAF COC(=O)[C@@H]1C[C@@]2(CCN1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437963 MIGKCYHROWVWGW-FHSNZYRGSA-N 331.368 1.449 0 1 EDAF CCC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(=O)CC 5964777 AQXXYJJKCHDDAV-UHFFFAOYSA-N 349.391 1.321 0 1 EDAF O=C1c2cccn2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(F)cc1 13781443 YZVYAIVOMKMPQY-QGZVFWFLSA-N 341.298 1.392 0 1 EDAF COCCNC(=O)[C@@]1(C(F)(F)F)C[C@H](CCCO)CCCO1 13829163 FLWDBHQGEJOVJQ-DGCLKSJQSA-N 327.343 1.639 0 3 EDAF C[C@H]1CN(c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)C[C@@H](C)O1 1857583020 KIKXBSPVKMTGPW-VNHYZAJKSA-N 346.406 1.724 0 1 EDAF COc1ccc(CC(=O)NCCNC[C@H](O)c2ccccc2)cc1 40503889 PLCIECFKTULPLA-SFHVURJKSA-N 328.412 1.677 0 1 EDAF CCCCn1c(=O)n(CCC)c(=O)c2c(NC)n(C(=O)OC)nc21 1552133 AKJPAUXGPOUISG-UHFFFAOYSA-N 337.380 1.226 0 1 EDAF investigational CN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O 3214678 GGOHJKTZZCRVMD-UHFFFAOYSA-N 329.422 1.122 0 3 EDAF O=C(C1CCOCC1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26178278 BYGHZELJPPDZOW-KRWDZBQOSA-N 328.412 1.771 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)OC[C@H]1CC(c2ccc(O)c(OC)c2)=NO1 28018449 USBBEQUJNXRDOQ-IETSOEAISA-N 336.388 1.810 0 1 EDAF Cn1cncc1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1 28394883 FUCHXLCAHBGOOP-AJNGGQMLSA-N 330.432 1.515 0 1 EDAF CNc1nc2c(N(C)C)ncnc2n1Cc1cccc(NC=O)c1 26162365 GPIKXLSJGQKXOH-UHFFFAOYSA-N 325.376 1.551 0 1 EDAF CC[C@H](C)[C@@H](O)C(C)=C[C@](C)(O)c1oc(=O)c(C)c(O)c1CO 2356489736 HVGOTNBMFWSXLX-VSQKUCPKSA-N 326.389 1.707 0 1 EDAF COC(=O)[C@H](Cc1[nH]cnc1Br)NC(=O)OC(C)(C)C 36416732 OHNOTNQYXSFNKC-QMMMGPOBSA-N 348.197 1.781 0 1 EDAF COC1=C[C@]23CCC(=O)N2CCc2cc4c(cc2[C@H]3[C@@H]1O)OCO4 13385022 WLFMEQAKLOQAMK-KSZLIROESA-N 329.352 1.321 0 1 EDAF biogenic COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@H](N3CCCC3=O)CN1CC2 45337642 INWWWTILZXHHJN-ARFHVFGLSA-N 345.443 1.325 0 1 EDAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(N)=O)cs1 82074481 UXDKQASQZUFEIN-LBPRGKRZSA-N 333.413 1.506 0 1 EDAF O=c1c(O)c(CN2CCC[C@@H]2CCO)ccn1Cc1ccccc1 147864398 MSVZUQFXRBMZGG-QGZVFWFLSA-N 328.412 1.949 0 1 EDAF C[C@H](O)C[C@H]1C[C@@H]2N3COC[C@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21 238778332 IEZFIXTXFGQQGQ-WWJVAFLXSA-N 342.439 1.738 0 1 EDAF CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95908016 GTWYPIFYOHIWKX-ILXRZTDVSA-N 341.452 1.005 0 1 EDAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 586950427 HALWHUIWEDXQQM-UHFFFAOYSA-N 348.388 1.458 0 1 EDAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)cnc2cc(C(=O)O)nn12 587556421 VRAGUSZLSBMGOO-UHFFFAOYSA-N 338.283 1.152 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(Cl)c2[nH]1 586937019 CIWPJBOAGREZOH-MRVPVSSYSA-N 339.808 1.989 0 1 EDAF Oc1nc2ncccc2n1-c1nc(N2CCCNCC2)ccc1F 1772573771 KFZUUBTXADKRMC-UHFFFAOYSA-N 328.351 1.460 0 1 EDAF CN(C)CCOc1ccc(Nc2cc(-n3ccnc3)ncn2)nc1 1772582936 PKZBARFMXVRZEC-UHFFFAOYSA-N 325.376 1.741 0 1 EDAF CC1=NC(=O)N[C@@H](c2ccc(O)cc2)[C@H]1C(=O)OC[C@@H]1CCCO1 169690547 HOZLNKIGUOILTH-KKUMJFAQSA-N 332.356 1.956 0 1 EDAF N=c1nc(-c2c(F)cccc2CO)[nH]c(=NCc2ccc(F)cc2)[nH]1 1857580747 CZASNSHBLXHCIH-UHFFFAOYSA-N 343.337 1.756 0 1 EDAF C=CC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 1857655955 QRHQOHUHKQGJIY-SQWLQELKSA-N 338.404 1.150 0 1 EDAF NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 10699 URLUPDCRQWXDCW-UHFFFAOYSA-N 349.337 1.708 0 1 EDAF CC[C@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CCOCC2)C1=O 218520 VWCNBYZMRVCOQU-CYBMUJFWSA-N 338.791 1.703 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O)c1ccccc1 2356327984 MOZDFHCKPLCKEJ-SQNIBIBYSA-N 344.386 1.474 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 6010230 JLVNEHKORQFVQJ-GOKSDJKOSA-N 343.423 1.317 0 1 EDAF in-man COc1cc(CN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc(OC)c1 101592084 QUMVESOWCHBEEV-IPVIPFDQSA-N 325.408 1.964 0 1 EDAF C[C@H](C=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)[C@H](C)O)C[C@@H](C)[C@@H](C)O 2356666579 CSOXWJGKEHOXPA-AMAIBGSESA-N 326.433 1.060 0 1 EDAF COCCN1C(=O)COCc2cc(-c3cccc(C(N)=O)c3)ccc21 74375216 KPHVTQLJNJCYSR-UHFFFAOYSA-N 340.379 1.962 0 3 EDAF CCCCOCCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1 45286527 SJMXHERSIXDCRN-UHFFFAOYSA-N 334.372 1.555 0 1 EDAF Nc1ncnc2c1nc(NCCP(=O)(O)O)n2Cc1ccccc1 40939930 ZPBZJNYOEKFXPX-UHFFFAOYSA-N 348.303 1.046 0 1 EDAF CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95676522 ZOKIFIDHVZYURK-XHSDSOJGSA-N 338.448 1.284 0 1 EDAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)NCCOC 25428242 NLLZCNNGGBPTIP-CABCVRRESA-N 333.432 1.723 0 1 EDAF biogenic COC(=O)c1ccc2c(c1)n(O)c(C(C)=O)c(C(F)(F)F)[n+]2=O 377845650 FSYJVTIZFPGPNQ-UHFFFAOYSA-N 331.226 1.801 0 1 EDAF COCCOC[C@]1(CNCc2ccc(F)cc2)C[C@H](O)[C@H](O)C1 299842702 IZFDMIKYSQJBGH-FVQHAEBGSA-N 327.396 1.080 0 1 EDAF Cc1cccc(CO[C@H]2C[C@H]3CN(c4ncccn4)CCN3C2)n1 299843551 UAUWHAPFSDKACU-IRXDYDNUSA-N 325.416 1.660 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccnc(N)c3[nH]2)cc1 586946556 MBJHSUGZXJISSG-UHFFFAOYSA-N 331.401 1.233 0 1 EDAF CN(C[C@@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)CCC(N)=O 12725791 BUVRGNXNLPTRKE-INIZCTEOSA-N 349.450 1.804 0 3 EDAF O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1CCc1ccccc1 13612326 VCEKCDKFNWJRME-UHFFFAOYSA-N 335.319 1.880 0 1 EDAF CC(=O)O[C@@]12C=C(C)[C@@H](O)CCC3=C[C@@H](OC3=O)C1=C(C)C(=O)O2 2356451532 JFKTTXPKRUUKKO-OGHNNQOOSA-N 334.324 1.072 0 1 EDAF COCCNC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1 4910072 XMEJLVQODHAJET-UHFFFAOYSA-N 334.420 1.035 0 3 EDAF COC(=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)C(=O)C(C)(C)O2 27553758 ACFKCOHSTUTAAK-OAHLLOKOSA-N 327.336 1.964 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(N3O[C@@H]4C=C[C@H]3CC4)cc2)C(=O)O1 28524205 YZPWBONBTJOWMC-BBWFWOEESA-N 343.383 1.987 0 1 EDAF C[C@@H]1CCCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)C1 21871406 CHDFVDCNEBMLIY-CYBMUJFWSA-N 343.431 1.578 0 1 EDAF COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCCN)cc1 36383484 FHWHZPXTGJSPSM-UHFFFAOYSA-N 325.368 1.863 0 3 EDAF C[C@]1(O)CC(=O)[C@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@@]2(O)C1 14724602 NNTVQEYUUGBASA-NZSAHSFTSA-N 342.347 1.766 0 1 EDAF biogenic CNC(=O)CNC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1 219763227 BYMGHZOUQCVGQG-UHFFFAOYSA-N 339.359 1.196 0 1 EDAF O=c1nc2oc(-c3ccccc3F)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 40762917 FHXCFKUCSQESHA-NWANDNLSSA-N 346.314 1.436 0 1 EDAF C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 40584167 TXPRZPDVUZCNLB-PREDPWABSA-N 338.400 1.814 0 1 EDAF Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1 84616161 HSMLEDGQPDVPFW-UHFFFAOYSA-N 337.426 1.716 0 1 EDAF in-vitro C[C@H]1Cn2c(c(NCC3CC3)c(=O)n(Cc3ccncc3)c2=O)N1 82207124 ZWFGGGLZKKFMOH-NSHDSACASA-N 327.388 1.089 0 1 EDAF O=c1ccn(CCCc2cnnn2CCc2ccccc2)c(=O)[nH]1 95552748 SOIDRELTZYKGAI-UHFFFAOYSA-N 325.372 1.004 0 1 EDAF Oc1nc(=Cc2c[nH]c3ccccc23)c(O)nc1=Cc1ccccn1 299811158 IBTLGRDFXGJNQT-UHFFFAOYSA-N 330.347 1.422 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc3cn[nH]c3cc2[nH]1 586923581 QUWGSRARUHEJHC-UHFFFAOYSA-N 330.373 1.288 0 1 EDAF O=C1CCN(Cc2ccc(Br)cc2)CCN1CCO 12474629 OTLYMTAKNKDJQR-UHFFFAOYSA-N 327.222 1.476 0 3 EDAF CN1CCN([C@@H]2CCN(Cc3ccc4ccccc4n3)C[C@H]2O)CC1 19842412 ATCIVVNMMPZRFF-WOJBJXKFSA-N 340.471 1.417 0 1 EDAF CC(=O)N[C@@H]1C/C=C\CCC(=O)N[C@H](c2ccccc2)COC1=O 169294635 AINZSMIJPNBGRE-VPIBYOGUSA-N 330.384 1.632 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@]23COCC[C@@]2(C)[C@@H]3c2ccccc21 169333463 TVHJIEFSEOKEJD-PDWMJMLSSA-N 346.379 1.983 0 1 EDAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NC[C@@H](C)O 4612116 WRQZGFJSRLAPIL-MOTDUYQBSA-N 326.437 1.236 0 1 EDAF Cn1c(=O)c2c(nc3n2CCN(c2cccc(Cl)c2)C3)n(C)c1=O 1857544248 HJXMNEXKEFWFHF-UHFFFAOYSA-N 345.790 1.107 0 1 EDAF COCCNC(=O)[C@@H](C)OC(=O)c1nsc(Cl)c1Cl 4902009 GBGZYZMYEGDEIA-RXMQYKEDSA-N 327.189 1.758 0 3 EDAF CN1C[C@H]2C(c3ccc(Br)cc3)[C@H](C1)N2S(C)(=O)=O 100083858 GSJRLYQYEUFAQZ-RYUDHWBXSA-N 345.262 1.491 0 1 EDAF O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1[C@H]1NCCc2ccccc21 20149782 VVSHGWISIMWPFN-INIZCTEOSA-N 341.411 1.983 0 3 EDAF Cc1ccccc1CNC(=O)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1 73224009 RUJXVMHQWGWXFX-IYBDPMFKSA-N 337.427 1.371 0 1 EDAF CN1C(=O)[C@@H]2[C@H](N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O 40937235 SIKKJYKLUJCDNQ-JYASZMECSA-N 332.791 1.916 0 1 EDAF in-vivo COCCNC(=O)c1cnc(NCCOC)nc1-c1ccccc1F 82152989 WNYQSGARIXGLRA-UHFFFAOYSA-N 348.378 1.717 0 1 EDAF C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@]3(O4)[C@H]12 195456558 RQULTYIEQUNDLH-KYQBADCNSA-N 343.335 1.165 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OCCN(C)C)co1 82070830 MGNICGMGYADXOC-ZDUSSCGKSA-N 345.399 1.873 0 1 EDAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccccc1F 96021235 VQZUECXITXRNJW-ZDUSSCGKSA-N 347.433 1.636 0 3 EDAF C/C1=C\C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@H](C)C1)[C@@H]23 238739207 KUYRTCOXLIWTED-LDJRZPIJSA-N 337.416 1.273 0 1 EDAF COC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1ccccc1NC(C)=O 473111605 AQXUUUJZLZKMQT-AWEZNQCLSA-N 334.372 1.532 0 1 EDAF O=Cc1ccc([C@H](O)[C@H](O)CO)n1CCc1c[nH]c2ccccc12 299841406 ZRBCSTRGKLTTKW-MSOLQXFVSA-N 328.368 1.411 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3CN[C@@H](C(=O)O)[C@@H]31)O2 587400666 NILNNFWWZQUSEL-UCTFYNGLSA-N 330.384 1.754 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)c3ccsc3)[nH]c12 587025241 FXCDVWPUGVMCDN-LBPRGKRZSA-N 336.442 1.923 0 1 EDAF CCOC(=O)/C(C(=S)NCc1ccccc1)=C(/N)N1CCCC1 17258456 LBLHWLFGEADICU-PFONDFGASA-N 333.457 1.933 0 1 EDAF O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2cccnc2)=NO1 1857558106 HQCYTPAXSFPNTP-LBPRGKRZSA-N 343.364 1.419 0 1 EDAF Cc1[nH]nc(O)c1[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=O)NC1=O 1857633175 AAIBGVYXZVQDQE-SNVBAGLBSA-N 348.746 1.191 0 1 EDAF CN(C)CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)OCO2 1857652255 AMGHKOBOERSKPP-ZDUSSCGKSA-N 340.445 1.910 0 1 EDAF COc1ccc(C2(NC(C)=O)CCN(C(=O)CCC(=O)O)CC2)cc1 4399963 PQWRMBRHQWOLAZ-UHFFFAOYSA-N 348.399 1.514 0 3 EDAF aggregator O=C1O[C@@H](n2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c2ccccc21 28231638 PWGDVXXZKZGWGG-GXTWGEPZSA-N 332.287 1.175 0 1 EDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95894545 MGMULPPYCMIXAA-RCCFBDPRSA-N 344.436 1.654 0 1 EDAF Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12 299826605 QSEZHCRHSSPFSF-UHFFFAOYSA-N 348.366 1.939 0 1 EDAF O=C1CSC[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)N1 587042545 LRRJWFDAVKAWNR-CQSZACIVSA-N 332.429 1.299 0 1 EDAF COc1ccccc1CN1C[C@@H](C(=O)N2CCOCC2)CCC1=O 12597169 NZJBABRMDWNPGF-HNNXBMFYSA-N 332.400 1.293 0 3 EDAF COC(=O)c1c(F)cccc1CCCn1cnc2c1NC=NC[C@@H]2O 13807704 YWAMGNDTYBKHOA-ZDUSSCGKSA-N 346.362 1.929 0 1 EDAF CCC[C@@H](c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1 4375120 PCICGAJQWRKGEH-INIZCTEOSA-N 342.447 1.760 0 3 EDAF O=C(CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)NOCc1ccccc1 27750366 SMCCUIFNXHOLDP-KGLIPLIRSA-N 334.372 1.242 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3Cl)[C@H]2O)c1 2356297348 RXLPYBOFPHTMTA-UUAJXVIYSA-N 349.818 1.660 0 1 EDAF COc1cc2c(cc1OC)[C@@H](COCCNCCO)OCCC2 26003226 ILCBKGYYUOXPMG-QGZVFWFLSA-N 325.405 1.306 0 1 EDAF O[C@@H]1[C@@H](O)[C@H](NCc2ccc(Oc3ccccc3)cc2)C=C[C@H]1O 35875932 YNNCSTZOAWTUPJ-YRXWBPOGSA-N 327.380 1.590 0 1 EDAF in-vitro C[C@H]1CCN(C(=O)[C@@H]2CCOC2)C[C@H]1N(C)c1ncnc2[nH]ccc12 34334521 IGNOXKOLEZVMMV-GZBFAFLISA-N 343.431 1.668 0 1 EDAF C[S@](=O)/C=C/C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 35086365 YIMIJWXCYXPRAS-ORIKITNWSA-N 332.425 1.657 0 1 EDAF Cc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)ccc1N 72107366 IQTRQRMEKPZEQX-UHFFFAOYSA-N 347.396 1.875 0 1 EDAF O=C(O)CCCCCCCNC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 71332418 MSCQRXKGMFWWIL-ZMJPVWNMSA-N 327.377 1.406 0 1 EDAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 14435541 XRFNWLUYIPSCPB-NVXWUHKLSA-N 348.307 1.509 0 1 EDAF biogenic O[C@H]1[C@H](O)CO[C@@H](c2cn(Cc3ccccc3)c3ccccc23)[C@@H]1O 84668787 HMOYCJJKDQYDQA-WCIQWLHISA-N 339.391 1.844 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1cccs1 618013888 BVJKRTBQQITXSB-DETPVDSQSA-N 344.440 1.572 0 1 EDAF CN(C)S(=O)(=O)c1cc(Br)c(O)c2ncccc12 299836074 GARCXQMUAYUZPC-UHFFFAOYSA-N 331.191 1.953 0 1 EDAF CN1CCC[C@@]1(CCCc1cccnc1)C(=O)NCc1nccn1C 299850359 BBJYKJUNZTXQEL-IBGZPJMESA-N 341.459 1.919 0 1 EDAF CNC(=O)C1(N2CCC[C@@H]2C(=O)NC2CCCCC2)CCOCC1 299843788 YFFBJEGVMNMRLY-OAHLLOKOSA-N 337.464 1.195 0 1 EDAF Oc1nc(-c2ccncc2)ncc1-c1ccnc(N2CCOCC2)n1 299850211 PEEXLWJZOSVNER-UHFFFAOYSA-N 336.355 1.538 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccnc(OC)c3[nH]2)cc1 586946322 JZLUHLKRTJHYGX-UHFFFAOYSA-N 346.412 1.660 0 1 EDAF C[C@]1([C@@H](N)NO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337525 PSTQCIKQTKKUFN-PVAVHDDUSA-N 332.331 1.913 0 1 EDAF CN1C(=O)C[C@H]2CN[C@](C)(c3cnc(S)nc3O)c3cccc1c32 963026872 NLDKEOWQWIYUSP-XYZCENFISA-N 342.424 1.788 0 1 EDAF Cc1cnccc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1CCC(C)C 12434456 XUPBRAOEHSSSMH-QGZVFWFLSA-N 346.475 1.585 0 1 EDAF COCCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](C(F)F)C2 13687031 ADUJFQUWEZJTQY-CYBMUJFWSA-N 334.388 1.281 0 1 EDAF O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2 14979470 WGCXVMSYXPTZHZ-UHFFFAOYSA-N 331.347 1.744 0 1 EDAF CCOC(=O)[C@@]12O[C@@](OCC)(CC1(OCC)OCC)C1(CC1)C2=O 1860237 QJLOOONEUDYYTN-DOTOQJQBSA-N 342.388 1.574 0 1 EDAF O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1 4033704 QJRFMDUBQVSAML-UHFFFAOYSA-N 348.406 1.852 0 3 EDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@@H]1O 27330111 RUGMUNCUMXMEDQ-RRFJBIMHSA-N 332.404 1.817 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@](C)([C@H]1CC[C@](C)(O)[C@H](O)C1)O2 26493922 UZFNIGMSWUTAOE-XIGVVTOVSA-N 336.384 1.999 0 1 EDAF CN1CCN(C(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)CC1 103297211 XDTLROCWMUHOGN-UHFFFAOYSA-N 336.399 1.896 0 1 EDAF CCC1=C(C)N[C@@H](OC)C([C@H](O)CN2C(=O)c3ccccc3C2=O)=C1 27211183 OLJLPHYZTJTDMX-SJORKVTESA-N 342.395 1.830 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1CC(c2ccc(O)c(OC)c2)=NO1 28018438 USBBEQUJNXRDOQ-PKWAYOAASA-N 336.388 1.810 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCOCC1 117702911 QJUJQJMFSBWPHG-UHFFFAOYSA-N 326.360 1.424 0 1 EDAF COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1 27979813 BRHKJIAONWJNTE-ILXRZTDVSA-N 328.453 1.349 0 1 EDAF O=C(O)C/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1CCC(=O)CCC(=O)O 33955202 QRKPLLLQZJCOLR-BWEANOATSA-N 326.345 1.188 0 1 EDAF N[C@@H](C(=O)NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1 218909858 IZNUUHDRNKARPZ-RBUKOAKNSA-N 339.439 1.222 0 1 EDAF COc1cc2c(cc1OC)[C@@]13CC[C@H](OC(C)=O)C[C@H]1N(C2)[C@@H](O)C3 13434486 QIJBMKFTBGPWQV-PZGXJPJSSA-N 347.411 1.964 0 1 EDAF biogenic O=C(O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1 45289592 YCLJFMJKTPJICS-DIOULYMOSA-N 336.365 1.243 0 1 EDAF O=c1[nH]c2nonc2[nH]c1=Nc1ccc(OC(F)(F)Cl)cc1 1911583502 ICOFBHVSPVGYTM-UHFFFAOYSA-N 329.650 1.640 0 1 EDAF O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC[S@@](=O)C1 49109661 BEKYTVSHBMXCAV-PSLXWICFSA-N 336.413 1.336 0 1 EDAF CO/C(=C\c1ccc(O)cc1)C(=O)NC[C@H](O)c1ccc(O)cc1 45368470 DEIGDDBJHQFPRY-IUPCOXQMSA-N 329.352 1.935 0 1 EDAF COCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@@H](C)CN2 82211180 RWFOSTSCXWGIRS-LBPRGKRZSA-N 330.388 1.255 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cncc(Cl)c2[nH]1 586921685 LAWNLSNTRRFQCN-UHFFFAOYSA-N 325.781 1.460 0 1 EDAF COC(=O)[C@H]1C[C@]2(CCN1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437967 MIGKCYHROWVWGW-VFVRVIDISA-N 331.368 1.449 0 1 EDAF Cc1cc2c(cc1O)[C@@](CCO)(c1ccc(O)cc1)N[C@H](C(=O)O)C2 963489017 HHWSUOZKQWAQGJ-QFBILLFUSA-N 343.379 1.631 0 1 EDAF CC[C@@H]1Oc2ccccc2N(CC(=O)NCCN(CC)CC)C1=O 2934248 BRMXCVSCNIQCLQ-HNNXBMFYSA-N 333.432 1.649 0 1 EDAF CCN(CCN(C)C)S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O 4968917 XCUIRSUPJIKAPK-UHFFFAOYSA-N 339.461 1.168 0 1 EDAF COc1cc(C)c2ccc(O)c(C(=O)O[C@@H]3[C@@H](O)C=C[C@H]3O)c2c1 100036551 XILHLKXLRFUQFI-QLPKVWCKSA-N 330.336 1.679 0 1 EDAF in-vivo CC(=O)c1ccc2c(c1)[C@H](O)[C@]1(NC(=O)[C@H](C)O1)c1ccc(C)nc1-2 2356794016 HROOAXHVRJALTC-AHYKXKOGSA-N 338.363 1.994 0 1 EDAF C[C@H](N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 28373945 WATPMDUGMBPGHL-VHSXEESVSA-N 348.378 1.048 0 1 EDAF N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)O 34191742 CZBXMSVQJQIYRS-OKZBNKHCSA-N 328.412 1.203 0 1 EDAF in-vitro Nc1nc(N2CCC(N)(C(=O)O)CC2)c2c(n1)C1(CCCC1)CCC2 49070855 VJHMFYPWWZAJMF-UHFFFAOYSA-N 345.447 1.589 0 1 EDAF CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O 45393318 ZIXSVIBKWBBODG-STQMWFEESA-N 338.360 1.186 0 1 EDAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95907291 LWJLSYVKUAPPGR-HRCADAONSA-N 330.384 1.226 0 1 EDAF Cc1nnsc1C1=NN[C@H]2C(C(Cl)(Cl)Cl)=NCN12 299867403 XYFPBSZIABWCSA-SSDOTTSWSA-N 325.612 1.522 0 1 EDAF CCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccccc2s1 473082363 HIVWJURYEDRGCA-LBPRGKRZSA-N 344.396 1.855 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(C3CCC3)C[C@@H]12)NCc1cccnc1 299842257 DYMLAWPRAZTOLA-JZXOWHBKSA-N 329.444 1.835 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)CC(c1nccn1C)(c1nccn1C)O2 587391255 QTUFDRJYWGWJIJ-UHFFFAOYSA-N 337.383 1.953 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3cncc(OC)c3[nH]2)cc1 586920020 DDGFJDSGJKZESV-UHFFFAOYSA-N 333.369 1.949 0 1 EDAF COC(=O)c1cccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587259940 JLWYMGUVANFPEA-ZDUSSCGKSA-N 338.367 1.691 0 1 EDAF Nc1c(Br)cccc1-n1c(O)cc(CC(=O)O)c1O 587935614 CYNFPGFQOGLHFK-UHFFFAOYSA-N 327.134 1.860 0 1 EDAF CCCn1nccc1NC(=O)CN1CCC[C@H]1Cn1cc(C)cn1 70040516 DYZSMUUAZAYWER-HNNXBMFYSA-N 330.436 1.901 0 1 EDAF Cc1cn(CC(=S)NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O 5892874 BKQNJMJREZUSMX-UHFFFAOYSA-N 342.424 1.486 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1 13603126 XRWFNUPDTKOWTL-UHFFFAOYSA-N 332.250 1.261 0 1 EDAF in-vitro COC(=O)[C@@H](CC(C)C)N1CCC(=O)c2ccccc2S1(=O)=O 13661105 HFCRFKPOJQKBPN-CYBMUJFWSA-N 339.413 1.851 0 3 EDAF CCOC(=O)c1cn(CC)c2c(cc(OCC)c3c2nnn3C)c1=O 1857618037 NTSGHIDXCUPPHC-UHFFFAOYSA-N 344.371 1.879 0 1 EDAF C[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 7991258 OOCQXOJFFJJXLF-FQEAEBOJSA-N 326.356 1.356 0 1 EDAF CC(C)CCNC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O 21871329 BIAHBSUUTPLJET-UHFFFAOYSA-N 331.420 1.482 0 1 EDAF Nc1nc2c3cccc(O)c3nc(Cc3ccc4c(c3)OCO4)n2n1 116239967 VVKXMAUATACBJC-UHFFFAOYSA-N 335.323 1.885 0 1 EDAF COCC(=O)N1C[C@H](F)[C@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356299954 RBHCZDVVCXASTC-GXFFZTMASA-N 325.315 1.414 0 1 EDAF CC(C)C[C@H](NC(=O)[C@H]1SC(C)(C)S[C@@H]1C(=O)O)C(=O)O 66079378 GAZQMZXRXOJQHE-CIUDSAMLSA-N 335.447 1.640 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@@]2(C)[C@H]13 2356458016 DNGBQDFHRYFOBU-WTYLVUIKSA-N 348.395 1.116 0 1 EDAF COC(=O)[C@]1(CO)c2[nH]c3ccccc3c2[C@H](C)[C@@]2(O)CNCC[C@@H]12 2356483723 VDOQDOXJVIKQNH-NBDXPDJTSA-N 344.411 1.029 0 1 EDAF O=C1O[C@H](c2ccoc2)C[C@@H]2[C@@H]1CC[C@@H]1[C@H]2[C@H]2C=C[C@@]1(O)C(=O)O2 2356596620 OKIIUWUOOIYUGL-AIZUZIANSA-N 330.336 1.753 0 1 EDAF CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO 26143771 AJSTWDJCOSAIMU-HNNXBMFYSA-N 333.388 1.322 0 1 EDAF COC[C@@H](N)C(=O)NCc1ccc(COc2cccc(F)c2)cc1 72116713 KCPTWSPWVYTICJ-QGZVFWFLSA-N 332.375 1.995 0 1 EDAF COCCNC(=O)C(C)(C)n1cc(NC(=O)c2cc(C)oc2C)cn1 74387742 YMSHHESCQLNJSF-UHFFFAOYSA-N 348.403 1.843 0 1 EDAF COc1cc([C@](O)(COC(C)=O)COC(=O)C(C)C)c(O)cc1C 14588654 KDVJYSKSUGXPEX-KRWDZBQOSA-N 340.372 1.659 0 1 EDAF biogenic Cn1c(=O)c2c(nc(NCCc3cccc(Cl)c3)n2C)n(C)c1=O 82157376 NXZYONBCKDRFGU-UHFFFAOYSA-N 347.806 1.279 0 1 EDAF Cc1cccc(N2CCN(C(=O)[C@@H](C)N3C(=O)C[C@@H](C)C3=O)CC2)c1 653780476 MNNIEXARNSCOPY-HUUCEWRRSA-N 343.427 1.427 0 1 EDAF Nc1nc(O)c2nc(-c3nc(Cl)cnc3Br)[nH]c2n1 587005486 JTPODSWBVJCTCR-UHFFFAOYSA-N 342.544 1.514 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)ncc2[nH]1 586937378 CXURUWBVVPYUKY-ZETCQYMHSA-N 340.796 1.384 0 1 EDAF CC(C)(C)OC(=O)Nc1ccccc1NC(=O)CN(C=O)CCO 205859763 QXMQUWUHHLUVII-UHFFFAOYSA-N 337.376 1.423 0 3 EDAF CN1C=CN(CCCN(C)S(=O)(=O)c2ccccc2)/C1=C/N=O 209134524 DBWAJWLEVZLYCW-FYWRMAATSA-N 336.417 1.981 0 1 EDAF Cc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1 2047864 GUNRMHMEAWSZQE-UHFFFAOYSA-N 346.455 1.182 0 1 EDAF in-vivo CS(=O)(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1 4913843 DQNPWLQDLZFGMB-UHFFFAOYSA-N 332.381 1.984 0 3 EDAF CCOC(=O)c1c(S(=O)(=O)NC[C@H]2CCCO2)c(C)n(C)c1C 7002763 ORRLLYBCUHRPLT-GFCCVEGCSA-N 344.433 1.276 0 1 EDAF CCC[C@H](N[C@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)O 27731177 ODAIHABQVKJNIY-PEBLQZBPSA-N 340.420 1.462 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H]4C[C@H]4C3)c(F)c2)C(=O)O1 28469458 OONSKQALMXTOGJ-SCRDCRAPSA-N 333.363 1.743 0 1 EDAF CCCCC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C[C@H]1OCc2c(O)cccc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biogenic C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1 1911583744 RESKELIYOIZFRG-LBPRGKRZSA-N 326.400 1.765 0 1 EDAF Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O 1911584338 HONYBLSJNSYWKQ-UHFFFAOYSA-N 327.432 1.453 0 1 EDAF CCOC(=O)N1C[C@H]2C(NCCNC(=O)c3ccccc3C)[C@H]2C1 84634001 HFUNJMJEHRPMGP-XYPWUTKMSA-N 331.416 1.401 0 1 EDAF COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](OC)C[C@H]4[C@@H](C2)N(C)CC[C@]314 96910739 VAIPMUQGZNZNFO-OBQUOYKWSA-N 331.412 1.350 0 1 EDAF COc1cc(N2CCO[C@H]3[C@H](Oc4cccnc4)CC[C@H]32)ncn1 299843480 SFAGDOSADKRTGC-CKEIUWERSA-N 328.372 1.695 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4CN[C@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O 587440531 OXDBQTSWQCRGNS-FPFXUEERSA-N 343.379 1.654 0 1 EDAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cnccc4[nH]3)c2N)C1 586954400 BCTHLQMSSDGLCW-UHFFFAOYSA-N 343.412 1.525 0 1 EDAF O=C(O)CCN(CCc1nc2ncc[nH]c-2n1)Cc1ccccc1 587194017 XMHWGCSIWQRWFM-UHFFFAOYSA-N 325.372 1.824 0 1 EDAF CN1CCNC(=O)[C@H]1CC(=O)NCC1(c2ccccc2)CCCCC1 12437583 MNOGBCPITYDVPZ-QGZVFWFLSA-N 343.471 1.825 0 3 EDAF O=C1CCN(Cc2cccnc2)CCN1[C@H](CO)Cc1ccccc1 12474632 GJQQJGZKSDFDOH-IBGZPJMESA-N 339.439 1.720 0 3 EDAF O=C1O[C@@H](OC(=O)c2ccccc2F)C(N2CCOCC2)=C1Cl 3903576 WKQDMSBLRYRBNR-OAHLLOKOSA-N 341.722 1.648 0 1 EDAF CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)s1 100301713 KFZJQFDEIOYMBO-VCHBTMOCSA-N 346.412 1.235 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)N1CCCN1S(=O)(=O)c1ccc(C)cc1 28134834 UYUARFPGYDTWAN-ZFWWWQNUSA-N 339.461 1.506 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@@H]2O)cc1 2356320711 DZGCLABWJITLAK-KZNAEPCWSA-N 341.411 1.038 0 1 EDAF COc1ccccc1C(=O)N1CC(=O)N(Cc2ccco2)C[C@@H](O)C1 105845946 GJYWQJICQQAMHM-CYBMUJFWSA-N 344.367 1.134 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](OC[C@@H]1O)O2 2356587281 GACWFTLPANAFAK-TVSBWXCESA-N 330.292 1.124 0 1 EDAF c1cc(C2=NCCN2)ccc1OCOc1ccc(C2=NCCN2)cc1 27526302 SVHJOUGKEVKFIT-UHFFFAOYSA-N 336.395 1.802 0 1 EDAF COCCN1C[C@]2(CCCN(c3ncnc4[nH]cnc34)C2)CCC1=O 77536403 YKQIZQWFTMQQBF-KRWDZBQOSA-N 344.419 1.208 0 1 EDAF Cc1cccc(C(=O)N2CCn3c(nnc3C(=O)NC(C)C)C2)c1C 74376705 HYRQVZHDVWCBSM-UHFFFAOYSA-N 341.415 1.689 0 3 EDAF CCc1nc(C(=O)N[C@H](C)C(=O)OC[C@H]2CCCN2C)cs1 82070869 UQWZBRFIESMVHN-GHMZBOCLSA-N 325.434 1.461 0 1 EDAF CCCCNC[C@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O 96908429 BMUUGSYYMGPRQP-STQMWFEESA-N 337.416 1.926 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(C[S@@](=O)CC3CC3)[nH]c12 586958447 GIWVVVRMKRWFER-NRFANRHFSA-N 341.458 1.472 0 1 EDAF CN(C)CCOc1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587971047 RMJGJVSAEIEYAC-XYYAHUGASA-N 333.344 1.002 0 1 EDAF Cn1cc(C(=O)O)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587652442 DTPXZRGUHSDAIV-UHFFFAOYSA-N 332.703 1.170 0 1 EDAF C[C@@]1([C@H]2CCCS2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215498 ATUSCQBHLBMAEW-APNQJHFZSA-N 346.456 1.278 0 1 EDAF CN1CCN(c2nc(N)nc(Cc3cccc4ccccc34)n2)CC1 1772583983 ZJCMJVPWMYOZEM-UHFFFAOYSA-N 334.427 1.950 0 1 EDAF COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3 5599906 VCBKOGTZQNFBOT-ATZDWAIDSA-N 331.412 1.686 0 1 EDAF C[C@]12CC[C@]3(O)C[C@@]1(CC[C@H]1[C@@]24CCC[C@@]1(C)C(=O)O4)C(=O)[C@@H]3CO 14408024 ONOKZRNLDFPWDJ-DIBRSVBWSA-N 348.439 1.981 0 1 EDAF biogenic,in-vitro CCOC(=O)[C@@]1([C@@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@@]21 1857536574 XTCJLZLPSSEVIZ-CSJNCLCHSA-N 331.368 1.991 0 1 EDAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)C(C)C)O2)no1 2356287239 FOMBTSARQOOEAI-NWANDNLSSA-N 326.393 1.044 0 1 EDAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCCc1c[nH]cn1)C(=O)C2 26164017 NFLOUSBWUCKCLG-NHYWBVRUSA-N 325.434 1.267 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)[C@H](O)[C@@H](O)[C@H]2O)CCC4=O 2356570784 VXOUYVMNDCJVSK-WLWJZTKJSA-N 340.331 1.028 0 1 EDAF COc1cc2nc(N3CCN(C)CC3)nc(NC3CC3)c2cc1OC 36382490 PWYXEIUQDHHVQC-UHFFFAOYSA-N 343.431 1.973 0 1 EDAF COc1ccc(C2=NNC(=O)C[C@H]2C)c2nc(C(F)(F)F)nn12 73199086 QBELYPNPJPBHAU-ZCFIWIBFSA-N 327.266 1.617 0 1 EDAF C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1 45260939 PVDXSFFUEIMKOU-CYBMUJFWSA-N 348.834 1.774 0 1 EDAF O=C1C[C@@H](c2ccccc2)NCCCNCCCCNCCCN1 14681408 XLQJYFZMKKAAMB-SFHVURJKSA-N 332.492 1.577 0 1 EDAF biogenic COc1cc(O)c2c(c1OC)O[C@@H](c1ccccc1O)[C@@H](O)C2=O 14643378 UFHWCYJJVIMVKN-GJZGRUSLSA-N 332.308 1.792 0 1 EDAF biogenic Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 95592156 SIRBZAXVIYKVEZ-UHFFFAOYSA-N 343.408 1.987 0 1 EDAF Cc1ccc(CN2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)o1 96090826 HKGPOQORXAOSJE-UKRRQHHQSA-N 328.434 1.070 0 1 EDAF COC(=O)Cn1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nn1 587438200 NNAFWLRYGSOZBV-DIFFPNOSSA-N 343.339 1.123 0 1 EDAF N[C@@]1(c2nc3ccc(I)cc3[nH]2)CCOC1 587248767 VTHUINDCYPDCCB-NSHDSACASA-N 329.141 1.742 0 1 EDAF COC(=O)[C@@H]1CC(OC)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440226 BLKTVVJAUYFQJD-FHSNZYRGSA-N 330.336 1.905 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cncc(Br)c3[nH]2)[C@H]1C(=O)O 587970688 MMMVMOQNAIGEEV-POBXSPIYSA-N 326.106 1.219 0 1 EDAF CCN(CC)S(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl 386195 RNNDELLBGJIXNG-UHFFFAOYSA-N 334.825 1.543 0 3 EDAF COC(=O)CN1C(=O)C2(CCN(CC3CC3)CC2)c2ccccc21 28528396 FNAPUUOMTUXUGT-UHFFFAOYSA-N 328.412 1.950 0 1 EDAF O=C(O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1Cl 71341106 CEWXYWCNQZJZCN-WRWGMCAJSA-N 339.731 1.855 0 1 EDAF COCCNC(=O)C[C@@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373930 DOKGJQGVNNXGLU-HNNXBMFYSA-N 325.796 1.833 0 3 EDAF CS[C@]1(Cc2ccc(OCC=C(C)C)cc2)NC(=O)CNC1=O 14489263 GEMWIMNKHCDSOM-KRWDZBQOSA-N 334.441 1.879 0 1 EDAF biogenic O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2[C@@H]1CO 49069820 XJXQJWGKRLKOFX-ZDUSSCGKSA-N 327.793 1.344 0 1 EDAF COC(=O)N1C[C@H](O)[C@H](O)C[C@@H]1c1ccccc1Br 199735357 VSDPLSAAIXMXCS-UTUOFQBUSA-N 330.178 1.684 0 3 EDAF CCN1CCN(C[C@@H](O)CNC(=O)Nc2ccc(Cl)cc2)CC1 45226683 NRORNCYBFIJELA-HNNXBMFYSA-N 340.855 1.460 0 1 EDAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCC[C@H]2C(N)=O)n1 230564059 DIWTWVAPZNCJHQ-LBPRGKRZSA-N 327.392 1.583 0 1 EDAF CS(=O)(=O)N1C[C@]2(CCCN(C3COC3)C2)Cc2ccccc21 299850614 CEILSTCFBRLZED-QGZVFWFLSA-N 336.457 1.490 0 1 EDAF CN1CCN(c2nc(/C=C/c3ccccc3Cl)nc(=N)[nH]2)CC1 473160491 YDPZACWTXJMYTO-VOTSOKGWSA-N 330.823 1.860 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1NC(=O)C=C(C(F)(F)F)N1)O2 587380861 BVOPYHHJGZZLEY-HZMBPMFUSA-N 341.289 1.403 0 1 EDAF NC(=O)c1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587142318 UROCQNRSVULJBJ-UHFFFAOYSA-N 334.332 1.115 0 1 EDAF Cc1csc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCN(C)C)C2)n1 12592209 PQQYSVDAJVEREZ-CYBMUJFWSA-N 338.477 1.210 0 3 EDAF CO[C@H](C)C(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 169698991 RAXMIPQLYQKWTP-ACJLOTCBSA-N 343.431 1.954 0 1 EDAF CCOC(=O)c1ccc(NC(=O)Cc2sc3ncnn3c2O)cc1 169691928 CCRGNHACGLAGCE-UHFFFAOYSA-N 346.368 1.854 0 1 EDAF NC(=O)c1cc([C@@H](O)CNCC[C@H](O)c2ccccc2)ccc1O 27736314 FEGQWMZBZHERAC-RDJZCZTQSA-N 330.384 1.238 0 1 EDAF Cc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@@H](C)[C@]4(C)CO 2356408467 GUNNDPQJPULDQY-VIIUKITBSA-N 344.319 1.495 0 1 EDAF CCOC(=O)N1CCC(NCCNC(=O)c2cccc(F)c2)CC1 6955443 VZWNZOWARCSQMF-UHFFFAOYSA-N 337.395 1.766 0 3 EDAF O=C(O)CNc1nc2cc3nc(NCC(=O)O)sc3cc2s1 27183526 DSXIPIDTSSBYQS-UHFFFAOYSA-N 338.370 1.899 0 1 EDAF N=C(N)NCCOC(=O)c1nc(-c2c[nH]c3ccccc23)cs1 26651970 JGGCJFXSAGWEIC-UHFFFAOYSA-N 329.385 1.931 0 1 EDAF CC(C)(C)OC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](O)C1 105845860 XENORYCSHAAFAM-HNNXBMFYSA-N 334.416 1.669 0 1 EDAF C[C@H]1C(=O)N(C(=O)CO)[C@H]2CC[C@@H](C(=O)OCc3ccccc3)[C@@H]21 27517588 ZSIATSNLYVCVIM-UYHMYPTGSA-N 331.368 1.122 0 1 EDAF CC(=O)S[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccccc1 27306722 BZLDTPSEBXTDQG-ZIAGYGMSSA-N 349.408 1.983 0 1 EDAF CCCCCC[C@@H]1CC[C@@H]2OC(=O)CC[C@H](O)[C@H](O)C=C[C@@]2(O)O1 2356721082 SUTLNXDRSYQRIT-RIUYPTKQSA-N 342.432 1.808 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC)N(C[C@H]2O)[C@@H]3C1)OCO5 15266265 UTDHPQRGDUUFNN-WUMZGMBVSA-N 331.368 1.332 0 1 EDAF biogenic CCOC(=O)[C@]1(OCC)CCNC(=O)c2[nH]c(Br)cc21 238787165 XMAXDKHEKBQGSH-ZDUSSCGKSA-N 345.193 1.706 0 1 EDAF Nc1nc(N2C[C@H]3CCN[C@H]3C2)c2oc3ncc(Cl)cc3c2n1 261099468 GBBJIFKAMARINI-XCBNKYQSSA-N 330.779 1.805 0 1 EDAF Oc1nc(O)c2ccc(-c3ccc(N4CCNCC4)c(F)c3)nc2n1 587368546 SSENRRKXYOLMIY-UHFFFAOYSA-N 341.346 1.652 0 1 EDAF Cc1cc(C)c2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586939899 TYQFRDBSRJGVJX-NSHDSACASA-N 333.417 1.953 0 1 EDAF O=C1COc2cc3[nH]c(CSc4cccc[n+]4[O-])nc3cc2N1 586969707 WFNJMTPOPWDFRA-UHFFFAOYSA-N 328.353 1.820 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCNS(=O)(=O)C1CC1)O2 587410052 PRYMULYHLXEZSN-LLVKDONJSA-N 338.429 1.773 0 1 EDAF C[C@H]1CN(CC(=O)NC(C)(C)CO)Cc2cc(Cl)ccc2O1 11970613 WRGUNZYOACRPAQ-NSHDSACASA-N 326.824 1.810 0 1 EDAF Cc1cccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C 13517129 UKNWPUNPCQDPRV-IEUWLHLMSA-N 343.379 1.983 0 1 EDAF C[C@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](O)[C@@H]1C 169370972 GLGFOGZGPWPWKD-FCHSOHFDSA-N 338.795 1.903 0 1 EDAF COC(=O)[C@H]1/C(=C(/CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=O)N21 205376530 XSDSQTYLBBGLJR-LUYYIBBOSA-N 345.351 1.478 0 1 EDAF O=C(c1ccncc1)N1CCN2C(=O)N(Cc3ccccc3)C[C@@H]2C1 2356316305 UHIMQBYIVJWQJZ-KRWDZBQOSA-N 336.395 1.844 0 1 EDAF C[C@H]1C[C@]23C=C[C@@]45C(=O)[C@H](C)CCC(O)=C(C(=O)O2)[C@@]43O[C@]1(C)[C@H]5O 2356334841 ODODGFQLHOGQIL-SRSRQSASSA-N 346.379 1.578 0 1 EDAF C[C@H](O)C[C@@H]1C[C@H]2N3COC[C@H]1[C@H]3C[C@]21C(=O)Nc2ccccc21 2356336701 PYNJMVMYCWTBLH-WPYFMGFKSA-N 328.412 1.714 0 1 EDAF Cc1ccc2c(c1)N(CCC(=O)NC[C@@H]1CCCO1)C(=O)[C@H](C)O2 4598089 VJMZQLGOFMMVKW-KBPBESRZSA-N 332.400 1.794 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)N[C@@H](CO)CC(C)C 2356290602 XGTNPKGGUZNOFV-PMPSAXMXSA-N 341.496 1.135 0 1 EDAF COc1cc([C@@H]2OC[C@H](O)[C@H](c3ccc(O)cc3)[C@@H]2O)ccc1O 2356459422 LALGFIIHHZCJCD-DKIMLUQUSA-N 332.352 1.683 0 1 EDAF COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO)cc2)ccc1O 2356560219 PVGGALQBYIOMOY-RBUKOAKNSA-N 348.395 1.799 0 1 EDAF Cc1c[nH]c2c(NC3CCOCC3)ncc(C(=O)N3CCOCC3)c12 45245488 PLRZTNAXMSYISJ-UHFFFAOYSA-N 344.415 1.935 0 1 EDAF O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cn[nH]c5)nn34)cccc12 73196087 RGVACZKFSZOGGW-UHFFFAOYSA-N 343.350 1.947 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN)co1 82073093 TZQZHXGWTOVPHG-OAHLLOKOSA-N 343.383 1.757 0 1 EDAF CC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 40877956 VDUHVXXNLXFPLR-WNRNVDISSA-N 329.352 1.319 0 1 EDAF biogenic,in-vitro NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)c1ccc(C2CC2)c(OCC2CC2)n1 146219591 AGFOWDLWXFQXDY-DOMZBBRYSA-N 347.390 1.786 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1cccnc1 618013854 AALLTMCKHYGKPV-NORZTCDRSA-N 325.372 1.228 0 1 EDAF CO[C@@H]1CCN(C(=O)COC(C)=O)CC(=O)N(C)c2ccccc21 299865346 NLNHQOXJVJYSMA-OAHLLOKOSA-N 334.372 1.132 0 1 EDAF Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC3)[C@H]4C2=O)cc1 299880671 MRDDCSOUBMQAIJ-NHAYFPRASA-N 338.407 1.556 0 1 EDAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3c1ncc2c(Cl)nccn12 587368776 ORWZPWFJIPCADI-SSDOTTSWSA-N 340.730 1.820 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586923671 YJYOZGGCAUTMBI-LURJTMIESA-N 327.174 1.898 0 1 EDAF N=c1ncc(-c2cccc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c2)c[nH]1 587254550 MNUUJRBOHXRVIG-UHFFFAOYSA-N 338.762 1.907 0 1 EDAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3C3(CC(CO)C3)N12 962671668 SBKVDJFORJZALS-QNMGIUOZSA-N 326.396 1.931 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1 6018917 CIJKUVXXMAOJJA-UHFFFAOYSA-N 326.378 1.194 0 1 EDAF COc1ccc2oc(=O)c(/C=C/C(=O)N3CCC=CC3=O)c(O)c2c1 1772589527 VAKQIEROYNWYPJ-SOFGYWHQSA-N 341.319 1.836 0 1 EDAF Cc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 14948926 ZYRUBMCAAIDPFJ-CYBMUJFWSA-N 334.370 1.841 0 1 EDAF COCCN1C(=O)C(=O)[C@@H](C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 1839572 IMSYJSFGNAVPBT-GJZGRUSLSA-N 335.356 1.008 0 1 EDAF CC(=CCn1cc(C[C@@H]2NC(=O)[C@@H](C)NC2=O)c2ccccc21)CO 2356323479 LMTOFPFSRGQYTF-CJNGLKHVSA-N 341.411 1.126 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O)Nc1ccccc1 2356287921 SEELGWZNYHCZKQ-IKGGRYGDSA-N 342.399 1.121 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cnc(N)cn1)c(=O)n2C1CCCC1 117702214 GPQOCDDGURBEKR-UHFFFAOYSA-N 337.387 1.836 0 1 EDAF Cc1csc(NC(=O)[C@@H]2CCC[C@H](N(C)C)CN(C)C(=O)C2)n1 2356302387 UJQRZDQAIZMORD-OLZOCXBDSA-N 338.477 1.969 0 1 EDAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@@H]1O 104334828 CJDRUOGAGYHKKD-OOYWNGQDSA-N 326.440 1.555 0 3 EDAF O=S(=O)(c1ccccn1)n1ccc2c(N3CCNCC3)cccc21 28524278 UHAHSGIYCXPORE-UHFFFAOYSA-N 342.424 1.683 0 1 EDAF CC1(C)O[C@H]2C=C[C@@H](NCc3c[nH]c4nc(N)nc(S)c34)[C@@H]2O1 29463889 WTHWBWPROVKKDZ-YWVKMMECSA-N 333.417 1.377 0 1 EDAF COc1ccc(C(=N)N)cc1-c1cn(-c2ccc(C(=N)N)cc2)nn1 45299749 COPJJLIBBWNVEG-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CC[C@H](CO)[C@@H]1C[C@H]2[C@@H]3N(C)c4ccccc4[C@]34C[C@@H]([C@H]1[C@H]4O)N2C 238757792 BIGPRINNJQVXFC-MSRAFPDZSA-N 342.483 1.845 0 1 EDAF CCC(=O)N1CC2(CN[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95664355 VINQOIKGQIICIY-CQSZACIVSA-N 343.427 1.314 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](C(C)C)NC(=O)[C@H]23)cc1 34259726 ARKZCTPRQBCZQG-KFWWJZLASA-N 344.415 1.240 0 1 EDAF biogenic CC(=O)N1CC[C@H]2[C@@H](C[C@@H](Cn3cncn3)N2c2nccs2)C1 299841743 DUNQZYXQSKOTBP-IHRRRGAJSA-N 332.433 1.251 0 1 EDAF Cc1cccc(CN2C[C@H]3CN(C(=O)c4ccco4)C[C@@H]3C2=O)n1 299843853 YOGZGULVYMPGPO-ZFWWWQNUSA-N 325.368 1.714 0 1 EDAF Cc1[nH]nc(O)c1[C@@H](c1ccc(F)cc1)c1c(O)nc(O)nc1O 653754322 OJVOKDUJLHNIPV-SNVBAGLBSA-N 332.291 1.650 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)n(C)c1 586947243 KNFOMAPIRCBCKK-UHFFFAOYSA-N 346.372 1.058 0 1 EDAF COc1ccc(C=O)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587787607 WFKCDEPDFXLLQM-UHFFFAOYSA-N 331.353 1.698 0 1 EDAF O=C(O)COCc1nc2cccc(I)c2[nH]1 587563160 NQTLDRJDYJLMCY-UHFFFAOYSA-N 332.097 1.769 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@@H](O)[C@@H](O)CO)N1 587831501 HTQFKCAMCXWCMG-PUYANOKMSA-N 348.212 1.268 0 1 EDAF COC(=O)c1ccnc2[nH]c(-c3cccc(S(C)(=O)=O)c3)nc12 586926954 RVEIJMBPRKAAHU-UHFFFAOYSA-N 331.353 1.815 0 1 EDAF C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-n2cn[nH]c2=O)cc1 13642993 DUXWDMGSXRPDFV-SNVBAGLBSA-N 338.371 1.903 0 1 EDAF CO[C@H]1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)C1 1857604206 SUEXYYFYVQOBLN-NSHDSACASA-N 343.387 1.026 0 1 EDAF CCNC(=O)NC[C@@H]1O[C@H](Cc2cc(C(C)(C)C)on2)CC[C@H]1O 2356300107 LBSJFFMMJHEBRR-MJBXVCDLSA-N 339.436 1.742 0 1 EDAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)NC[C@@H]1CCCO1 4992549 RRFGOQCRZKOLDC-NSHDSACASA-N 327.340 1.438 0 3 EDAF aggregator C[C@@H]1NC(=O)OC12CCN(C[C@H](O)[C@@H]1COc3ccccc3O1)CC2 28759973 UKPQYRLJFADOEL-XEZPLFJOSA-N 348.399 1.150 0 1 EDAF CCOP(=O)(C[C@H]1C[C@@H](n2ccc(N)nc2=O)ON1C)OCC 28476487 YTAFTKJHPRMYBB-PWSUYJOCSA-N 346.324 1.226 0 1 EDAF COC1(OC)CN/C(=C\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1 103285216 FGJIWNSSLLMTNS-KPKJPENVSA-N 328.756 1.205 0 1 EDAF CCNc1cc(-c2nc(CCCCNC(=S)NC)n[nH]2)ccn1 26281053 HFTOFZPCTDUBTQ-UHFFFAOYSA-N 333.465 1.715 0 1 EDAF CC1(C)C[C@](C)(C(N)=O)c2c1c(CO)n(-c1ccccc1)c2CO 28006943 AWTOPQJLSISKNP-IBGZPJMESA-N 328.412 1.886 0 1 EDAF CC[C@H](C)[C@@H](O)C(C)=C[C@@](C)(O)c1oc(=O)c(C)c(O)c1CO 2356489735 HVGOTNBMFWSXLX-VNQQYTOKSA-N 326.389 1.707 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)Nc1ccccc1 2356504251 IVXTYMKXSCHDNU-ULQDDVLXSA-N 342.399 1.121 0 1 EDAF CON(C)C(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 36271761 UMEHQMDLQMRWSG-JJXSEGSLSA-N 332.400 1.715 0 1 EDAF CC(C)(C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](N)CCCN 73240709 ZAJURRMQGXZAIH-CVEARBPZSA-N 348.491 1.085 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCO 82192713 MVISQLKDHWGGKS-DOUXJEOOSA-N 346.427 1.247 0 1 EDAF Cn1c(=O)c2c(nc3n2CCCCN3CC2CCCCC2)n(C)c1=O 95579995 IHTLSQPYGRNVIL-UHFFFAOYSA-N 345.447 1.614 0 1 EDAF O=C(O)CN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O 96911148 UOGYCVIOIBKKLD-UHFFFAOYSA-N 331.372 1.055 0 1 EDAF Ic1ccc([B@@-]2(c3ccccc3)NCCO2)cc1 261119784 JJJUKKPIBFVZOE-HNNXBMFYSA-N 349.988 1.467 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@H](O)[C@H](O)CO)N1 587826999 HTQFKCAMCXWCMG-GMEFYDFLSA-N 348.212 1.268 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3cc4cn[nH]c4cc3[nH]2)cc1 586929386 FOTMHQNKVVLTRR-UHFFFAOYSA-N 341.396 1.872 0 1 EDAF CC[C@@]1(C(=O)OC)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980598 VBIHSXGNGAJGGC-LKFCYVNXSA-N 333.718 1.995 0 1 EDAF Cc1nnc(NC(=O)N[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 13147327 OCMMFDANPMLYGR-OLSRCRKSSA-N 347.400 1.121 0 1 EDAF O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@@H]2[C@@H](O)C=C[C@@H](O)[C@@H]12 14958778 VSMSWBOTOMYLOD-ZJWNOPSBSA-N 338.359 1.762 0 1 EDAF biogenic O=C(O)CCC(=O)NC[C@@H]1Cn2c(-c3ccccc3)cnc2CO1 2356301691 CJXDSMUNILBVEX-CYBMUJFWSA-N 329.356 1.430 0 1 EDAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NCC3CC3)C[C@@H](O)[C@H]2CO)n1 2356289502 WNLUFNZTIYVIND-MWDXBVQZSA-N 333.476 1.674 0 1 EDAF O=C1CCCN1C[C@H](O)CN1CCN(c2ccc(F)cc2F)CC1 103218643 CVCNFYMEQBYZND-CQSZACIVSA-N 339.386 1.070 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)c2cccc(C(=O)O)n2)c(Cl)c1 27518854 ZRSGFTJTCVCMPE-UHFFFAOYSA-N 340.744 1.312 0 1 EDAF CCOC(=O)C(C)(C)NC[C@H](O)COc1ccccc1C(=O)OC 29209354 RIUWFNRBLOATHM-LBPRGKRZSA-N 339.388 1.144 0 1 EDAF O=C(Cn1nc2ccccc2n1)NC[C@@H]1CCCN2CCCC[C@H]12 34404226 BZZIRZQSEPNIBV-WMLDXEAASA-N 327.432 1.812 0 1 EDAF COCCNC(=O)C[C@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373933 DOKGJQGVNNXGLU-OAHLLOKOSA-N 325.796 1.833 0 3 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(C)=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 195146298 PKXVKKIOGVQWKJ-SIVYLPKNSA-N 341.407 1.748 0 1 EDAF Cc1ccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 95560517 DGSRDHSYJYNQOI-UHFFFAOYSA-N 344.440 1.614 0 1 EDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C(C)=O)O2 95662058 CUWKJLDQCMFRQN-PIGZYNQJSA-N 347.415 1.592 0 1 EDAF Cc1csc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)n1 618015207 YZRVGEJAVIVMGU-SUNKGSAMSA-N 345.428 1.598 0 1 EDAF O=N[C@H](C(=O)Nc1ccccc1)c1ccc2c(O)nc(O)nc2n1 587554003 IILCBNXLPKBPTO-NSHDSACASA-N 325.284 1.882 0 1 EDAF COc1cc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cn1 586958290 HMUGTFFELSJGDJ-OAHLLOKOSA-N 348.384 1.435 0 1 EDAF Ic1cnc2[nH]c(C[C@H]3COCCO3)nc2c1 586909872 JRUUCFJTXBWJKO-QMMMGPOBSA-N 345.140 1.520 0 1 EDAF COC(=O)C[C@]1(c2cnccn2)CC(=O)c2cc(C)cc(N)c2O1 587393202 CTLLWBAIJMLJKL-KRWDZBQOSA-N 327.340 1.791 0 1 EDAF O=C(NCc1cccc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O 147094254 KCGGRDYKNXZCNO-SFHVURJKSA-N 328.343 1.610 0 1 EDAF N=C(N)c1ccc2c(C(=O)NCCCCCCC(=O)O)[nH]nc2c1 13764973 JMIIUZXLCAFKKY-UHFFFAOYSA-N 331.376 1.612 0 1 EDAF CCS(=O)(=O)Nc1cc(-c2cccnc2OC)cn2c(C)nnc12 1857540757 HPIGBSVROLLRDM-UHFFFAOYSA-N 347.400 1.870 0 1 EDAF CCN1C[C@@H](O)CN(C(=O)c2cccc(C(F)(F)F)c2)CC1=O 105850913 BPFWAAQYYIVALJ-GFCCVEGCSA-N 330.306 1.371 0 1 EDAF O=C1NC(=S)N/C1=C/c1cnc(-c2ccc3c(c2)COC3=O)s1 101463999 PAMGVDSSHQHVQV-NYYWCZLTSA-N 343.389 1.826 0 1 EDAF COC(=O)[C@H](C)Sc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1 104049389 ADYZYULMPDYIDH-QMMMGPOBSA-N 348.359 1.853 0 3 EDAF CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C 26749078 IAHIIWRFLSEBCC-ZDUSSCGKSA-N 343.468 1.958 0 1 EDAF CCCn1c(=O)c2nc([C@@H]3CCC[C@H](N)C3)[nH]c2n(CCC)c1=O 29555686 UJIBBITWRBXXCH-NEPJUHHUSA-N 333.436 1.691 0 1 EDAF O=C(O)c1cn2c3c(cc(N4CCOCC4)cc3c1=O)SCC2 27524883 DEJGCGNKXKHKQV-UHFFFAOYSA-N 332.381 1.642 0 1 EDAF CCOC(=O)C(=O)N1CCS[C@H]1COc1ccccc1OC 27564100 RZPQORQNKKOEJC-ZDUSSCGKSA-N 325.386 1.539 0 1 EDAF CN(C)[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1 36216356 USMHCZCVKSGXQI-ROUUACIJSA-N 343.471 1.730 0 1 EDAF C[C@@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccncc3)c(=O)n21 82212143 QHWHBXOJWRVXBT-LLVKDONJSA-N 327.388 1.262 0 1 EDAF O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2ccccn2)C(=O)C1 98083605 AYLBJSWRNIHNGR-UHFFFAOYSA-N 348.362 1.574 0 1 EDAF N[C@H](CCC1=CN2[C@@H](C(=O)O)CCC[C@@H]2[C@@H]2CCCN=C12)C(=O)O 238749753 QLEZIMRJCGVZAZ-REWJHTLYSA-N 335.404 1.235 0 1 EDAF CC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@@H]1O 255202190 CJDRUOGAGYHKKD-SIACNURVSA-N 326.440 1.555 0 1 EDAF O=C(O)[C@@]12CCCN(C[C@@H]3CCOC3)C[C@@H]1CN(c1ncccn1)C2 299843598 UUNFZGPVNYMSEW-HDMKZQKVSA-N 346.431 1.116 0 1 EDAF CCOc1n[nH]c(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1Cl 587065169 LUQWPNAHSKQUEY-UHFFFAOYSA-N 341.780 1.653 0 1 EDAF N=C(N)c1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587142411 ZDLMKTYVCLTUMD-UHFFFAOYSA-N 333.348 1.300 0 1 EDAF CC(C)OC(=O)C1(c2nc3c(O)nc(N)nc3[nH]2)CC(F)(F)C1 587131763 SRXSVOQILDAJSZ-UHFFFAOYSA-N 327.291 1.259 0 1 EDAF NS(=O)(=O)c1cccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c12 586905768 BGWBSSXVHPLHEE-WQLSENKSSA-N 341.348 1.879 0 1 EDAF CO[C@@H]1C[C@H]([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)[C@@H](OC)O1 962927409 QYCMKMVXDOBBQI-CVYDXHPNSA-N 334.416 1.557 0 1 EDAF C/C=C(\C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12 14594317 QWLVLKBPONBFQZ-BPIFGQDUSA-N 339.432 1.663 0 1 EDAF C[C@@H](N[C@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1 19331262 LPSXGZAUAOMRNU-ACJLOTCBSA-N 330.432 1.092 0 1 EDAF in-vitro Cc1nc([C@H]2CCOC2)c2c(N3CCc4ncccc4C3)ncnn12 169711727 HKXYKJZEBSIJSE-AWEZNQCLSA-N 336.399 1.894 0 1 EDAF Cc1ccc2c(c1)OC(N)=C1C(=O)N(CCCN(C)C)C(=O)C[C@H]12 206390586 ZRRSQJPDILXYFT-ZDUSSCGKSA-N 329.400 1.352 0 3 EDAF O=C(OCc1cn(Cc2cccc(Cl)c2)nn1)N1CCOCC1 203463091 DZRVEWPWZAANIM-UHFFFAOYSA-N 336.779 1.949 0 3 EDAF COc1ccc(-c2nc(SCC(=O)O)n[nH]2)c(OC)c1OC 205426676 LZAKLZXZFNLIMM-UHFFFAOYSA-N 325.346 1.674 0 1 EDAF CC(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21 1857746723 NDHAQFJMKSZKCG-GMXVVIOVSA-N 345.378 1.284 0 1 EDAF Cc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 3971 SCKJAQPJHWGXRA-UHFFFAOYSA-N 345.374 1.892 0 1 EDAF CN1c2ccccc2C(=O)[C@@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O 6120682 XTYCRMWFUXIAMR-HNNXBMFYSA-N 348.355 1.795 0 1 EDAF COC(=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(C)(C)O2 27558678 AHEJGIHZARKLDM-CVEARBPZSA-N 329.352 1.756 0 1 EDAF CCOC(=O)C[C@H](C)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 26404313 ISTOGHWPIMJZJM-NSHDSACASA-N 348.403 1.147 0 1 EDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]4(CCN3[C@H]1O)[C@H](O)C2 2356469193 DDRPBINPMJTOIF-QAJYWSNKSA-N 328.456 1.946 0 1 EDAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(CC3CC3)CCN21 2356619013 QNVLDTBUZFNPRD-VQTJNVASSA-N 329.488 1.649 0 1 EDAF C[C@@H]1c2n[nH]c3c(O)c4c(c(c23)[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-4 2356751579 TUQCSNGUZSFMMS-HDKCKEKXSA-N 338.319 1.697 0 1 EDAF CC(C)(C)c1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O 76569090 FCUKNRCJOJHDSK-UHFFFAOYSA-N 333.417 1.380 0 1 EDAF CC[C@H]1Cn2c(c(NCc3ccccc3)c(=O)n(CCOC)c2=O)N1 82207336 NXAMDPWKFSHDJP-AWEZNQCLSA-N 344.415 1.473 0 1 EDAF CCOC(=O)Cc1nc2nc(N3CCC(C)CC3)ccc2[nH]c1=O 82231670 XXZJWAOSZICEIN-UHFFFAOYSA-N 330.388 1.660 0 1 EDAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95908011 GTWYPIFYOHIWKX-ZNMIVQPWSA-N 341.452 1.005 0 1 EDAF O=S(=O)(C1CC1)N1CCO[C@H]2CN(Cc3cccs3)C[C@@H]2C1 299843453 RTSZAEHABYWZDC-DOMZBBRYSA-N 342.486 1.373 0 1 EDAF C=C(C(=O)O)c1cc(O)n(-c2nc(N3CCCCC3)ncc2F)c1O 587945065 KJFBKAKDGCESAS-UHFFFAOYSA-N 348.334 1.906 0 1 EDAF O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@H](CF)C2 13581896 BBUDQLKRZPRPFD-NSHDSACASA-N 340.342 1.901 0 1 EDAF O=C1N=c2c(Cl)cccc2=C1NNC(=S)Nc1ccccc1 201998784 FPGWISZQVORQDT-UHFFFAOYSA-N 330.800 1.099 0 1 EDAF COc1ccc(OC)c([C@H]2CCN(S(=O)(=O)c3c[nH]cn3)C2)c1 6974096 KJROTGIEWDCUPP-NSHDSACASA-N 337.401 1.605 0 1 EDAF COC(=O)CS(=O)(=O)c1nc2ccccc2nc1N1CCCCC1 8592315 VMNJWMKLVKJULM-UHFFFAOYSA-N 349.412 1.567 0 1 EDAF CCSCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O 103997951 DOBNSJNSDCIKOA-IDGBWPAGSA-N 349.408 1.773 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@@]3(CCN1CC2)CN(C)C(=O)CO3 27995799 FMIXIVKYNZQRCY-KXBFYZLASA-N 346.427 1.624 0 1 EDAF CSCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72174753 LPNPHRAKQJYOLN-AWEZNQCLSA-N 334.397 1.796 0 1 EDAF CCc1c(-c2ccc(N3CCNCC3)cc2)[nH]c(=O)c(C(=O)O)c1O 142741020 GDSOHXZGYHMWFE-UHFFFAOYSA-N 343.383 1.418 0 1 EDAF CCN(CC)C(=O)CC[C@H]1CC[C@]2(CCCN(S(C)(=O)=O)C2)O1 96019011 HLOHCQPUJNGJDW-HOCLYGCPSA-N 346.493 1.608 0 3 EDAF O=C(O)C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O 96910831 HSUYTQLGVGVBSZ-MRVPVSSYSA-N 338.703 1.252 0 1 EDAF O=C(CN1CCC[C@@H]1C(=O)N1CC[C@H](F)C1)N1CCCCCC1 96177613 QYLOQIVKCMQVOP-LSDHHAIUSA-N 325.428 1.424 0 1 EDAF CC(=O)N1CCC(C)(c2cc(C(=O)NCC3CC3)nc(C)n2)CC1 299851564 ZAYCUNROVLCMNK-UHFFFAOYSA-N 330.432 1.825 0 1 EDAF CC(C)(C)OC(=O)N=c1[nH]nc(Cc2nc3ccnc(N)c3[nH]2)s1 587024395 YFELMMOXEKMFSO-UHFFFAOYSA-N 347.404 1.751 0 1 EDAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cn1 587368885 RCAQTLLWUKUUQB-UHFFFAOYSA-N 332.703 1.779 0 1 EDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(N)ncnc2[nH]1 587193901 IBISWNKNGSTCDQ-SECBINFHSA-N 335.412 1.453 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(C[C@H](O)CO)N1 587824715 CRZWUCXCDVBDAD-IPURGOFSSA-N 348.212 1.053 0 1 EDAF NS(=O)(=O)c1cccc2nc(C3(c4ccccc4O)CC3)[nH]c12 586897131 RPHGWADOTMZEKK-UHFFFAOYSA-N 329.381 1.996 0 1 EDAF c1cc2c(ncn3nnc(C4CCN(Cc5csnn5)CC4)c23)[nH]1 1772625790 SMPQVUVZVLHXCO-UHFFFAOYSA-N 340.416 1.837 0 1 EDAF Cn1c(Cn2nc(CC(=O)O)c3ccccc3c2=O)nc2ccccc21 13449007 QTPLICCMBJUOAV-UHFFFAOYSA-N 348.362 1.959 0 1 EDAF CS(=O)(=O)N1CCC(n2cc(-c3nc[nH]c4nccc3-4)cn2)CC1 1857595025 CZOJVPPUOYYCOA-UHFFFAOYSA-N 346.416 1.370 0 1 EDAF N=C(N)NC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N 1857762075 XDWIBAHBFLHWJO-UHFFFAOYSA-N 343.391 1.322 0 1 EDAF COCCN1C(=O)CO[C@@H]2CN(Cc3cnc4ccccc4c3)C[C@H]21 2356371741 PGASDMAWQJQZTF-QZTJIDSGSA-N 341.411 1.293 0 1 EDAF C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356345671 XLKCBPRCWUMKHY-PNJFHANVSA-N 334.409 1.034 0 1 EDAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cnccn1 4546856 LRPXQUNJSOSRLG-GDBMZVCRSA-N 348.447 1.793 0 1 EDAF COC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2[C@H]3[C@@H]1O)OCO4 105236958 SZCHXNLVRKQEGO-BIMQEMHKSA-N 331.368 1.285 0 1 EDAF CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27415479 QFSZSXXJBBLUFT-UHFFFAOYSA-N 346.362 1.319 0 1 EDAF CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2[nH]cnc3nccc2-3)CC1 100374950 HJWLJNBZVZDLAQ-TXEJJXNPSA-N 337.449 1.454 0 1 EDAF in-man C[C@@H](CNc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27734338 FKIPSUPAWOPBLL-YVEFUNNKSA-N 329.400 1.615 0 1 EDAF CCS(=O)(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(C)CC1 22458110 JFMSKBBKWBFBTG-TZMCWYRMSA-N 331.507 1.364 0 3 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3ccnc3C)[C@H]2O)c1 2356647223 FVOGFLRDJBZUGF-DZVNLGKHSA-N 345.399 1.016 0 1 EDAF CC(C)N1CCN(C(=O)[C@@H]2CC23CCN(C2CCOCC2)CC3)CC1 43204122 BNSBTAITEDOQSS-SFHVURJKSA-N 349.519 1.820 0 1 EDAF CCOC(=O)c1ccc(CNC(=S)[P@](=O)(O)[C@@H](C)N)cc1 49069195 RVQJCIQPRVLSBE-VIFPVBQESA-N 330.346 1.813 0 1 EDAF COCC(=O)NC[C@H]1N[C@H](CO)[C@H]1c1ccc(C2=CCCCC2)cc1 95895627 OFUKJGAVVWZAEQ-GGPKGHCWSA-N 344.455 1.823 0 1 EDAF CCNC(=O)Nc1ccc(C(=O)Nc2ncc(C(=O)O)s2)cn1 299824084 FTJURNSPWPKGJD-UHFFFAOYSA-N 335.345 1.630 0 1 EDAF CC(C)[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 299853691 OMDUXZUELWJAPP-HOTGVXAUSA-N 331.464 1.035 0 1 EDAF Nc1cc(Nc2nccnc2NS(=O)(=O)c2ccccc2)ccn1 299822875 PHUOJFXFZOWNGM-UHFFFAOYSA-N 342.384 1.998 0 1 EDAF O=C1N(Cc2ccccc2)c2ccc(F)cc2[C@@]1(O)Cc1nn[nH]n1 653757037 BIARRDAQOPWCIB-KRWDZBQOSA-N 339.330 1.316 0 1 EDAF COc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc(OC)c1O 587785175 IMOJLVLHIGACRK-UHFFFAOYSA-N 338.327 1.928 0 1 EDAF COc1cncc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12 586959541 QYNLSSCUIURBCA-OAHLLOKOSA-N 348.384 1.435 0 1 EDAF N[C@H](N=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966528 HHOJLGVCLAJSLF-GFCCVEGCSA-N 332.345 1.780 0 1 EDAF COCCN1CCN([C@@H](CN2CCOCC2)c2ccccc2)CC1 198332775 OBXJCQAKMKHNMU-IBGZPJMESA-N 333.476 1.324 0 1 EDAF C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2)C1CC1 1772643691 VQHDZPUUACJTOO-LPAAPMROSA-N 349.822 1.531 0 1 EDAF CC(C)NC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)n1 168550773 DQLYDRNQNBPIAM-UHFFFAOYSA-N 326.400 1.773 0 1 EDAF CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)O 1842763 ODAIHABQVKJNIY-ZUWCUPBKSA-N 340.420 1.462 0 1 EDAF CC(=O)SC[C@@H](C)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1C(=O)O 28107014 VXPYIJDSVVMEDA-YJQGPUDQSA-N 327.402 1.531 0 1 EDAF Brc1cnc2ccc(NCCCN3CCOCC3)nn12 74387880 YSJLMDNIKQIXBJ-UHFFFAOYSA-N 340.225 1.626 0 3 EDAF COc1ccc2c(=O)c3c(n(C)c2c1OC)O[C@H](C(C)(C)O)[C@H]3O 2356519937 SRSGLQXGHZXIJZ-ZFWWWQNUSA-N 335.356 1.121 0 1 EDAF O[C@@H]1C[C@@H]2C=C3OCOC3=C[C@@H]2[C@H]2NCc3c(ccc4c3OCO4)[C@@H]12 2356707914 AZJZRWLMABBQMB-APKUYDMSSA-N 341.363 1.753 0 1 EDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@](O)(C[C@H](C)O)CC3=O 13436838 QGFGXMPCPASZLG-NIVTXAMTSA-N 332.352 1.891 0 1 EDAF biogenic Cc1ncc(C)n2nc(CCc3nc(N4CC[C@@H](F)C4)nn3C)nc12 218480771 AAQDTTZBZQZYLT-GFCCVEGCSA-N 344.398 1.203 0 1 EDAF CN(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1 82196064 YLCOZOJUJWNXLA-UHFFFAOYSA-N 341.371 1.561 0 1 EDAF Cc1ccc(-c2cccc(N3CCC(NS(C)(=O)=O)CC3)n2)nc1 146856251 CUVTYUMVTZJELY-UHFFFAOYSA-N 346.456 1.970 0 1 EDAF O=S(=O)(C1CC1)N1CC[C@H](OCC2CC2)[C@@H]1Cc1ccncc1 96070005 SPEDPFNXOSMQFG-IRXDYDNUSA-N 336.457 1.986 0 1 EDAF CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccc(C)cc1 96021228 NDRRAWFGSBVALP-CQSZACIVSA-N 343.470 1.805 0 3 EDAF C[C@@H]1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O 299870372 WDXWMKDKFALGPY-OIZAXWFASA-N 331.456 1.193 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(F)cc(F)cc3[nH]2)n(C)c1 586947020 IPKUDSAKNDJEGA-UHFFFAOYSA-N 326.328 1.755 0 1 EDAF Nc1c(Br)cccc1-n1c2c(c3c1OC(=O)C3)CC(=O)O2 587935852 FTTPIAXRAVHDKY-UHFFFAOYSA-N 349.140 1.745 0 1 EDAF N[C@@]1(c2nc3cccc(I)c3[nH]2)CCOC1 587248243 JDSWIYWNXDAVIJ-NSHDSACASA-N 329.141 1.742 0 1 EDAF Cc1ccc(CN2C(=O)c3cccn3[C@@]3(CC(O)=NC3=O)C2=O)cc1 13781455 SKOVDMNNRJBRGW-GOSISDBHSA-N 337.335 1.561 0 1 EDAF Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCCC3)c2C)n1 16849541 JLPGNXKBJPBBSR-UHFFFAOYSA-N 329.404 1.436 0 1 EDAF COCCn1c(=O)c(-c2ccccc2)nc2cnc(N(C)C)nc21 4239182 RFCIGFYWFUMSQI-UHFFFAOYSA-N 325.372 1.566 0 1 EDAF CCc1c([C@H]2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N 60327805 RHINICGPJGFCOE-NSHDSACASA-N 325.420 1.741 0 1 EDAF C[C@H](CO)C1=CC[C@]2(C)C[C@@H]3[C@H](C)[C@H](O)[C@]4(O)OC(=O)C(=CC[C@@H]12)[C@H]34 2356325049 VVHAZGQJJARDLE-RKOFESFFSA-N 348.439 1.776 0 1 EDAF CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N[C@@H](C)CC 20531890 KSBUBBQRTNTZNP-NSHDSACASA-N 338.404 1.766 0 1 EDAF COC(=O)C[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCCC1 40465334 XHICTPWCYQNHGB-GFCCVEGCSA-N 337.372 1.637 0 1 EDAF Cn1c(N)cc(-c2ccc(Br)cc2)c2c(=O)nc(N)nc1-2 45190765 PLLHZRSINZZFCB-UHFFFAOYSA-N 346.188 1.874 0 1 EDAF NS(=O)(=O)c1cnccc1N1CCN(Cc2ccccc2)CC1 96932805 OJRDPGPSJAPOJB-UHFFFAOYSA-N 332.429 1.051 0 1 EDAF Cc1ccoc1C(=O)N1CC[C@H]2CN(C3CCOCC3)CCO[C@@H]2C1 299842814 ZZXXPZQTUIOVON-DOTOQJQBSA-N 348.443 1.930 0 1 EDAF NC(=O)c1ccc(OCCCCn2cnc3c(N)ncnc32)cc1 653739172 QIQAMNZJZHEXFH-UHFFFAOYSA-N 326.360 1.367 0 1 EDAF COC(=O)CCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587429677 AHWBMVGEQSWCPH-FZKQIMNGSA-N 342.351 1.944 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)[C@H](C)F)[nH]c2c1 587126370 XCSHXFILXATUDS-TVQRCGJNSA-N 328.413 1.951 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc1 586930598 SZYTWXDOYRTAIZ-UHFFFAOYSA-N 349.343 1.856 0 1 EDAF CNC(=O)/C=C/C1=CN2C(=O)c3ccc(C)c(O)c3N[C@H](OC)[C@@H]2C1 5160996 DBZISAXLVWRHPS-IGJNKPTASA-N 343.383 1.499 0 1 EDAF COCC[N+]1=C(C)N(Cc2cnccn2)[C@H]2Cc3ccccc3C[C@@H]21 1772572078 OCJQZUANRBPNEX-PMACEKPBSA-N 337.447 1.906 0 1 EDAF CC(C)Cc1c(O)nc(SCC(=O)NC[C@@H]2CCCO2)[nH]c1=O 5129537 ULFNOUWMADFIFO-JTQLQIEISA-N 341.433 1.061 0 1 EDAF O=c1nc(Nc2ccc(N3CCOCC3)cc2)c2cccnc2n1O 169350745 ULTNGVGRGIEWKL-UHFFFAOYSA-N 339.355 1.609 0 1 EDAF CC(C)S(=O)(=O)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857559641 UNFWVNMNQRHTOQ-UHFFFAOYSA-N 329.385 1.659 0 1 EDAF CCNc1ncc2nc(C)c(=O)n(Cc3cccc(OC)c3)c2n1 4238399 JTQZMEBREINHDO-UHFFFAOYSA-N 325.372 1.984 0 1 EDAF CCn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21 29037259 GNRVZVXIQMSGSN-UHFFFAOYSA-N 336.355 1.345 0 1 EDAF O[C@H]1CC[C@@H](O)[C@@H]2[C@H]1[C@H](O)C=CC21Oc2cccc3cccc(c23)O1 2356420959 SRIQWHSUZMCUCB-OHVKNCAHSA-N 340.375 1.986 0 1 EDAF NC(=O)[C@H](CO)NCc1ccc(OCc2cccc(Cl)c2)cc1 28711473 WYDCYPPIJUASJE-INIZCTEOSA-N 334.803 1.855 0 1 EDAF in-vivo COC1=C(O)C=C2C(=O)Oc3c(OC)c(O)cc4c3[C@H]2[C@H]1OC4=O 2356550980 WLSLSHYMTUVYSP-TVQRCGJNSA-N 332.264 1.298 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](OC)[C@@H](OC)C3=CCN(C2)[C@H]31 2356567057 FPAWRSVLGAFJGM-PJVZLEMVSA-N 347.411 1.316 0 1 EDAF COc1cc2c(cc1O)CCCN1CCC3=C[C@@H](O)[C@H](OC)C[C@]321 238730925 OMBJJWJYNOUKBK-QRQLOZEOSA-N 331.412 1.954 0 1 EDAF COc1ccc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2n1 586945234 BTVXYLHDTUTSJZ-UHFFFAOYSA-N 336.373 1.584 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587025134 DPQRTRCIKDHYNG-CYBMUJFWSA-N 336.442 1.923 0 1 EDAF C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@H]23 5132688 BTHCJHQOYFUIMG-ACXCITQUSA-N 337.416 1.273 0 1 EDAF Cc1nc2c(o1)CN(c1ncnn3c(C)nc([C@H]4CCOC4)c13)CC2 169711708 DYXBYJQKNCXPPV-LBPRGKRZSA-N 340.387 1.796 0 1 EDAF O=C(NCCCO)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 167852371 JDSMIJJTXRHLFN-UHFFFAOYSA-N 340.383 1.742 0 1 EDAF CC(=O)O[C@H](C)CCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@H]1O 2356415565 OQYOXNVWVYVMKJ-DEDQRHPVSA-N 328.405 1.728 0 1 EDAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCc1ccncc1 100009864 QSZFXNZPZGERLX-JONQDZQNSA-N 332.425 1.767 0 1 EDAF CN1C(=O)COC[C@@H]1[C@@H](O)c1ccc(NC(=O)c2cccnc2)cc1 2356435310 BMXUYUWHWBTJEE-WBVHZDCISA-N 341.367 1.225 0 1 EDAF COc1ccc(-c2noc(C(=O)N3CCN(C)CC3)c2[C@@H](C)O)cc1 2356608284 KDMVCNHGZJBMQX-GFCCVEGCSA-N 345.399 1.791 0 1 EDAF NC(=O)c1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1 29044637 OEXRKFFJWABIRQ-UHFFFAOYSA-N 336.399 1.659 0 1 EDAF COC(=O)C1CCN(CC2(c3ccc(C)cn3)CCNCC2)CC1 65383954 YONAMVJLZTWHIV-UHFFFAOYSA-N 331.460 1.896 0 1 EDAF Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@@](C)(O)Cn1ccnc1)CC2 72107166 XPGWSOZHNBXSAS-SGTLLEGYSA-N 330.384 1.519 0 1 EDAF CCOC(=O)c1cncn1C(=O)c1cc(OC)c(OC)c(OC)c1 45290570 NHGAUOBMSQLANB-UHFFFAOYSA-N 334.328 1.774 0 1 EDAF Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(F)c3)c2n1 40864161 HQQSMDYDRILQNC-UHFFFAOYSA-N 325.307 1.833 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cccc3[nH]2)c1 586929208 CLIUQMLNWPVKEI-UHFFFAOYSA-N 341.190 1.968 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc4cn[nH]c4cc3[nH]2)CC1 586955836 NUOCHTJZZTWZOQ-UHFFFAOYSA-N 334.405 1.083 0 1 EDAF C[C@@]1([C@@H](N)NO)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948687 BGGDAVRBRFYBGR-UONOGXRCSA-N 345.365 1.836 0 1 EDAF CNC1=C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)C(Cl)=NN1C 962898000 ODUFPMYEUGFWKQ-XHDPSFHLSA-N 338.770 1.178 0 1 EDAF c1cc(-c2nc(NCCCc3nn[nH]n3)c3ccncc3n2)ccn1 1857583505 GSYJHCKYYPELPH-UHFFFAOYSA-N 333.359 1.645 0 1 EDAF N[C@H]1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1 101468074 YIZMEKCNDXYXAN-JOCQHMNTSA-N 343.349 1.821 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2F)[C@H]1O)c1ccccc1 2356559716 IUGVDCCFFABLJJ-OKZBNKHCSA-N 344.386 1.474 0 1 EDAF O=c1oc2cccnc2n1CN1CCN(c2ccc(F)cc2)CC1 27556530 BNKPIBNLXWVEBN-UHFFFAOYSA-N 328.347 1.908 0 1 EDAF CO[C@@H]1C=C2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4 72283123 DITOENWBJBNZSL-NCOADZHNSA-N 329.352 1.697 0 1 EDAF in-vitro COc1nc(N2CC(OC)C2)nc(OC)c1NC(=O)CC(C)(C)C 473114683 OTWSPUIKNJVKBF-UHFFFAOYSA-N 338.408 1.704 0 1 EDAF O=C(O)COCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587563502 RNVZYFBNYJIMEH-UHFFFAOYSA-N 329.316 1.223 0 1 EDAF O=C(O)CCN(CCc1nc2cnnc(O)c2[nH]1)Cc1ccccc1 587193363 ILZHZYOVZRUPDX-UHFFFAOYSA-N 341.371 1.578 0 1 EDAF COCCN1CC[C@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962727974 BNPGHBUZUCHCSW-GDBMZVCRSA-N 342.361 1.880 0 1 EDAF C[C@@H]1N=C2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)[C@@H]2N1C 169712874 DXGLKASDSDAWPQ-IAQYHMDHSA-N 330.411 1.587 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccccc2F)n1 2356288808 LHMPQCKHZWTQGB-ISARSNTHSA-N 345.418 1.614 0 1 EDAF O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)S(=O)(=O)CC2 27525411 PNFXHBBBVNKTBC-UHFFFAOYSA-N 331.708 1.280 0 1 EDAF COc1c(O)ccc2c1=CN(C)[C]1C=2C=Cc2cc3c(cc21)OCO3 2356837428 SBZIYRCMLOYTLK-UHFFFAOYSA-N 334.351 1.571 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CC(C)C4)nn3C)nc12 210580148 AEIRYAIXUBSXNQ-UHFFFAOYSA-N 326.408 1.111 0 1 EDAF C[C@H]1CN(C)C(=O)c2ccccc2O[C@@H]1CN(C)S(C)(=O)=O 95661304 MWXQLBGMJXTGDY-SMDDNHRTSA-N 326.418 1.047 0 1 EDAF COCC(=O)NC[C@H]1N[C@H](CO)[C@H]1c1ccc(C2=CCCC2)cc1 95600758 OAOOSSZNFXQECR-LMMKCTJWSA-N 330.428 1.433 0 1 EDAF N[C@@H](CC[P@](=O)(O)[C@@H](O)c1ccc(C(F)(F)F)o1)C(=O)O 148803385 BPNNIRXHCUJSHD-SSDLBLMSSA-N 331.183 1.362 0 1 EDAF NC(=O)c1cccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587141710 UYBVENHNVRYJDD-UHFFFAOYSA-N 334.332 1.115 0 1 EDAF Oc1nncc2nc(-c3cncc(I)c3)[nH]c12 587185301 RMEZFGIALQPORH-UHFFFAOYSA-N 339.096 1.725 0 1 EDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587040862 CPCOYMKTIQDFBP-ZCFIWIBFSA-N 340.840 1.991 0 1 EDAF CCOc1n[nH]c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1Cl 587065809 ZVDCEFJGODCJCS-UHFFFAOYSA-N 341.780 1.653 0 1 EDAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@]3(O)[C@H]1C5 169344091 VGCJASRZUDMBDW-IUHNQTRMSA-N 325.368 1.034 0 1 EDAF N=c1nc(-c2ccccc2CO)[nH]c(=NCCCc2ccccc2)[nH]1 1857593415 MTOAYOORGDYMTH-UHFFFAOYSA-N 335.411 1.910 0 1 EDAF CNc1cccc2c1C(=O)[C@@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@H]1C2 2356323867 FRHIEXGDYQMFJP-BLLLJJGKSA-N 342.395 1.826 0 1 EDAF Cn1cc(CN[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)c2ccccc21 2356287625 MVWSVZGMVQFQNG-MTFMMBMASA-N 337.423 1.941 0 1 EDAF O=C(OCn1ccc(=O)[nH]c1=O)c1ccc(Br)cc1 29560965 WMDDVTNHGMPFKD-UHFFFAOYSA-N 325.118 1.114 0 1 EDAF CSCC[C@H]1NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O 29413505 MREGEILGJFCIEW-KGLIPLIRSA-N 331.441 1.457 0 1 EDAF C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnn(C)c4)nc3n21 72315079 IEWJUSIVLMUWOD-SNVBAGLBSA-N 338.371 1.717 0 1 EDAF COC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O 43063621 GICBCXVRCZFBEW-OAHLLOKOSA-N 338.312 1.184 0 1 EDAF CC(C)(N)C(=O)N1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 146348484 HECWKJIYLZFNLH-UHFFFAOYSA-N 329.335 1.123 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2c(N)ccnc2[nH]1)C(C)C 586932616 IBYDCSLSLGBWAK-LLVKDONJSA-N 325.438 1.957 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(N)c(N)cc3F)[nH]c12 587136145 BWCKZXIZXFUIAF-UHFFFAOYSA-N 349.391 1.784 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(CC(=O)COC)[nH]c2c1 587563595 VEXIGIQMVOPCDO-UHFFFAOYSA-N 339.417 1.351 0 1 EDAF Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CCF)c1 169333453 OVQSQHMHFMCJMZ-UHFFFAOYSA-N 330.367 1.707 0 1 EDAF O=C(O)c1cc(C2CC2)c2nc(N3CCOCC3)c(F)cn2c1=O 6524371 IDRVCRRDGRYIKA-UHFFFAOYSA-N 333.319 1.246 0 1 EDAF COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O 7992791 SKDXVOLAESEZQL-MAUKXSAKSA-N 330.384 1.064 0 1 EDAF O=C(O)[C@H]1C[C@H]2C[C@H](CN3CC(F)(F)C[C@@H]3C(=O)O)CC[C@@H]2CN1 100060774 OXQXJYQSWZFDBB-SYLRKERUSA-N 346.374 1.260 0 1 EDAF in-vitro COc1ccccc1NC(=O)N1CCNC[C@H]1COc1cccnc1 114578062 MVFCNIVEYKZPMP-AWEZNQCLSA-N 342.399 1.975 0 1 EDAF Cc1cnc(C(=O)Nc2cccc([C@@]3(C)COCC(N)=N3)c2)cn1 113659978 KWLPFPXHUOTAAV-QGZVFWFLSA-N 325.372 1.640 0 1 EDAF O=C(O)c1cn(COCCO)c2ccc(Br)cc2c1=O 28569525 ZCHALJNKGHFFTR-UHFFFAOYSA-N 342.145 1.429 0 1 EDAF COc1cc(=O)oc(C)c1C(=O)C[C@H](C)SC[C@H](O)C(=O)O 2356813026 CCLCLVVAVVAADP-XVKPBYJWSA-N 330.358 1.097 0 1 EDAF COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCO[C@H](CO)C3)c2c1 73222301 SXZDCGIKAIIIRU-ZDUSSCGKSA-N 342.399 1.934 0 1 EDAF COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1 220941915 RAUPEWGSVNKHEK-UHFFFAOYSA-N 346.387 1.098 0 1 EDAF C[C@@]12CC[C@]3(O)NC(=O)C[C@@H]3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 138041672 OAAKZYOMFCFNHM-RLJQHAHTSA-N 349.471 1.551 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N(C)CC(=O)N2CCNCC2)co1 82073905 CEIFOUVUAATKBM-UHFFFAOYSA-N 342.399 1.154 0 1 EDAF C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@H](OC1=O)[C@H]23 238778478 BTHCJHQOYFUIMG-XSPVBEJNSA-N 337.416 1.273 0 1 EDAF O=C1CNC[C@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95794928 QNQAIUGVNQWQIS-JENIJYKNSA-N 326.371 1.751 0 1 EDAF O=C(O)COCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1 299839361 YAWFIKDQKXBAEV-UHFFFAOYSA-N 326.312 1.665 0 1 EDAF Cc1cc(OC[C@@H](O)CN2CCOCC2)nc(-c2ccccc2)n1 299841067 XRTBNZJWLDSBNG-INIZCTEOSA-N 329.400 1.524 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(C(N)=O)cc2[nH]1 586949986 KUVYIFSYIJLKCZ-UHFFFAOYSA-N 344.396 1.624 0 1 EDAF CCN(CC)C(=O)COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 16954727 LYMOEOZOFFPHAS-UHFFFAOYSA-N 346.435 1.119 0 1 EDAF Cc1ccc(C(=O)[C@@H](C)Sc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1 169308491 DFYNNKDNLHAIHN-MRVPVSSYSA-N 329.385 1.900 0 1 EDAF CN1CCN(C=C2N=C(c3cc(-c4ccc(F)cc4)[nH]n3)ON2)CC1 1857577721 FTRJKNDLDOPUHI-UHFFFAOYSA-N 342.378 1.544 0 1 EDAF NS(=O)(=O)c1ccc(-n2ncc3c2-c2cncnc2CC3)cc1 1857632164 DBFSWXVTZGGBKB-UHFFFAOYSA-N 327.369 1.075 0 1 EDAF NC(=O)c1c(N)oc2ccc(I)cc2c1=O 103194603 IRVVTWHOWIAOSK-UHFFFAOYSA-N 330.081 1.079 0 1 EDAF C[C@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 100589950 KMIAQYNPLUUBOZ-UTLUCORTSA-N 347.396 1.125 0 3 EDAF C[C@@H]1Cn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C(=O)N1C 29129215 PZEVVUQWUFDLMW-SECBINFHSA-N 332.335 1.132 0 1 EDAF C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CCN1 64750344 WDDARCQYRWEPSC-MRVPVSSYSA-N 341.198 1.352 0 1 EDAF CNC1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27423843 BMNZASBHHILOAN-UHFFFAOYSA-N 346.362 1.367 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CCC[C@H]4C)nn3C)nc12 210589868 QOZXHVLVJINRFE-LLVKDONJSA-N 340.435 1.644 0 1 EDAF CSc1nnc(-c2ccc(NC(=S)Nn3cnnc3)cc2)o1 73196645 YFFKOLPNWXSJND-UHFFFAOYSA-N 333.402 1.991 0 1 EDAF CC[C@H](C)c1nc2nc(N3CC[C@H](NC(C)=O)C3)ccc2[nH]c1=O 82231786 GUBNURXEHQVQMF-JQWIXIFHSA-N 329.404 1.546 0 1 EDAF COCCn1c(=O)c(NCC(C)C)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82227961 HBKPSKNFGZLDMD-CHWSQXEVSA-N 336.436 1.634 0 1 EDAF CCc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1 96064201 PXVWDKJBBJEZQA-YRGRVCCFSA-N 345.428 1.129 0 1 EDAF COc1cc(OC)cc(C(=O)OCCCN2CCCN(C)CC2)c1 95755457 RXHXKKINDHZBOT-UHFFFAOYSA-N 336.432 1.888 0 1 EDAF Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCC(=O)N3CCN(C)C)cn1 299842790 YUFHWOHXNOIOCD-CVEARBPZSA-N 330.432 1.157 0 1 EDAF COc1cc(N2C[C@H]3COC[C@@]3(COCc3ccccn3)C2)ncn1 299841771 HNBSUCLCNFRLNG-KBXCAEBGSA-N 342.399 1.550 0 1 EDAF COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccccc2s1 473082175 GIKOIMSPMYSKQT-NSHDSACASA-N 330.369 1.464 0 1 EDAF COC(=O)c1nc(C)c2c(c1N)[C@H](O)N(Cc1ccccc1)C2=O 653747958 KCSBWCFROCTBTN-INIZCTEOSA-N 327.340 1.406 0 1 EDAF CS(=O)(=O)NC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604966 AJSBXXZXGUTBPR-UONOGXRCSA-N 349.364 1.272 0 1 EDAF CCOC(=O)[C@@H](C)[C@@]1(C(=O)OCC)NCCc2c(C(=O)O)cccc21 963115949 BCGSQOFYGCOWCP-ADLMAVQZSA-N 349.383 1.488 0 1 EDAF OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1 13472150 ZXOSMHHZPYWUKP-UHFFFAOYSA-N 327.413 1.905 0 1 EDAF COCCNc1nc2nonc2nc1N(C)CC[C@H]1CCCCO1 13594210 FYGONSSBAVIFHX-LLVKDONJSA-N 336.396 1.467 0 3 EDAF CC(=O)NCCC[C@H]1OC[C@@H](Oc2ccc(OC(C)C)cn2)CO1 116485150 WPKSFCIALVJDDE-JCNLHEQBSA-N 338.404 1.905 0 1 EDAF COC(=O)[C@@]1(O)OC(=O)C(c2ccc(O)cc2)=C1c1ccc(O)cc1 2356404017 AHCUPDYSVNNACP-SFHVURJKSA-N 342.303 1.427 0 1 EDAF CCC(C)(C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1 4965356 HJTQQLBUIYFVJP-UHFFFAOYSA-N 337.424 1.410 0 3 EDAF CCOC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 29335909 UKCZVFZTQIPLTP-UHFFFAOYSA-N 335.335 1.479 0 1 EDAF COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(C)cc1=O 14685163 RELOYPIIFRWGAT-UHFFFAOYSA-N 332.308 1.983 0 1 EDAF biogenic CCC[C@H]1C2=C(CCC3=C(C[C@H]1CC)C(=O)O[C@@H]3O)[C@H](O)OC2=O 141804016 NKJKGYHQVMXKLZ-VNWXUBODSA-N 336.384 1.956 0 1 EDAF COC1CCC2(CC1)Cc1c(F)cccc1[C@@]21N=C(N)N(C)C1=O 141685136 COZVYHAVOVJZNL-WICREQFHSA-N 331.391 1.939 0 1 EDAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95907292 LWJLSYVKUAPPGR-JYJNAYRXSA-N 330.384 1.226 0 1 EDAF O=C(N[C@@H](C1CCNCC1)C1CC(O)C1)c1ccc2nccnc2c1 230556940 WKLOCTBOQOLPDL-JMLCCBQJSA-N 340.427 1.499 0 1 EDAF Cn1c(-c2ccc(F)cc2)cc2c(N3CCNCC3)nc(N)nc21 95594164 KVEMFVAGOHZQQS-UHFFFAOYSA-N 326.379 1.766 0 1 EDAF CN(C)[C@@H]1[C@@H](NC(=O)c2cc(O)n(-c3ccccc3)n2)[C@H]2CCO[C@H]21 618020170 LBPXTENNOJVAJU-VJUNAUMWSA-N 342.399 1.025 0 1 EDAF Cc1ccnn1CCC(=O)N1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C 299850354 AWCICSBMCYOHKL-YJBOKZPZSA-N 332.448 1.974 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc3c(cc2[nH]1)OCCO3 587203893 NIEKFTULEKMHBE-GFCCVEGCSA-N 346.387 1.413 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1NC(=O)C=C(C(F)(F)F)N1)O2 587380865 BVOPYHHJGZZLEY-QMTHXVAHSA-N 341.289 1.403 0 1 EDAF COC(=O)c1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2n1 586962976 VVJRHZBISFUXSQ-ZCFIWIBFSA-N 346.372 1.676 0 1 EDAF Oc1nc(O)c2nc(CSc3nc(-c4cccnc4)no3)[nH]c2n1 586966939 MLHHXOHYGAWRGP-UHFFFAOYSA-N 343.328 1.501 0 1 EDAF Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169298701 GCGMPWGQRXTVMA-CNRIWFPOSA-N 343.379 1.983 0 1 EDAF CCN(CCN1C=CN(C)C1=CN=O)S(=O)(=O)c1ccccc1 1857562637 NLKOGUIAUNLUIU-UHFFFAOYSA-N 336.417 1.981 0 1 EDAF CC(C)N(C)C1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1 7006273 CCXKERWWWMPVDM-UHFFFAOYSA-N 345.490 1.340 0 1 EDAF CCO[P@](=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 59149327 MAKSKQQRSUORDZ-RRFJBIMHSA-N 348.380 1.902 0 1 EDAF CN1CCN(CCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1 28522997 YRHWUPLAPIVQAX-KRWDZBQOSA-N 342.443 1.013 0 1 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(C)cn3)[C@@H]2O)c1 2356296586 MQBXOPIDJCUYGU-SFFUCWETSA-N 345.399 1.016 0 1 EDAF C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@H](O)CO 27183623 JXLMYGYJHCFSIH-OCCSQVGLSA-N 327.388 1.223 0 1 EDAF O=C(c1ccc(CN2C(=O)CCn3nccc32)cc1)N1CCOCC1 20388557 NKGOKTQBJXBZMA-UHFFFAOYSA-N 340.383 1.292 0 1 EDAF COC(=O)C=C1[C@]2(C(=O)OC)C[C@@H]2CN2CCC3=CC[C@H](OC)C[C@@]312 2356674449 IXPXIZDMHJVFFO-SPLQCWDRSA-N 347.411 1.458 0 1 EDAF CC1=c2ccc3c(c2=CN2C=Cc4cc5c(cc4[C]12)OCO5)OCO3 2356812879 WPNQZSPLGKBHOS-UHFFFAOYSA-N 332.335 1.933 0 1 EDAF Cn1nc(-c2ccc(OCCCN3CCC[C@H]3CO)cc2)ccc1=O 72107019 HMWUMDYJJCTNOG-INIZCTEOSA-N 343.427 1.673 0 1 EDAF CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(C(=O)OC)nn2)ON1C 73199193 VCVHFVFKTVBNMG-GHMZBOCLSA-N 348.296 1.423 0 1 EDAF CNc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 40950865 XHOFPLVGTCQULP-UHFFFAOYSA-N 342.330 1.511 0 1 EDAF NS(=O)(=O)c1cnccc1N1CCN(c2ccc(F)cc2)CC1 96932816 QVROIEXRBSTOIG-UHFFFAOYSA-N 336.392 1.195 0 1 EDAF CCCN(CCC)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618015125 UDYUZAGESJATQS-JKIFEVAISA-N 332.448 1.843 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccsc1 618014330 SKGUKSBJFBWNQQ-GHJWDPDVSA-N 344.440 1.572 0 1 EDAF O=C(O)CSc1ncccc1-c1nc2c(O)nc(S)nc2[nH]1 586968304 MLOIVTDLGAIQFS-UHFFFAOYSA-N 335.370 1.586 0 1 EDAF COc1cncc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12 586929209 UDJMNLAHPZAKDJ-UHFFFAOYSA-N 333.373 1.182 0 1 EDAF Cc1cn(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)c(=O)nc1O 1772618773 YHUQSSIIKJTBGX-UHFFFAOYSA-N 343.383 1.793 0 1 EDAF CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21 1772580716 YSHJYMIRSUWBDJ-UHFFFAOYSA-N 331.416 1.796 0 1 EDAF Cn1cc(-c2nn(C[C@@H]3CCCN(C#N)C3)c3ncnc(N)c23)cn1 1857767516 JIANLKMHKGKAQN-LLVKDONJSA-N 337.391 1.002 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3cccs3)[C@H]2O)cc1 2356302472 WGRJZZBBBPDABA-VYDXJSESSA-N 346.452 1.704 0 1 EDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NS(=O)(=O)c2ccccc2)cc1 2356321756 QZKQKAFQACDNBS-XLAORIBOSA-N 347.436 1.551 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(C)=O)CC3)C(=O)O1 27409266 SNLNYTWOBUASSA-KRWDZBQOSA-N 345.399 1.095 0 1 EDAF CN1C(=O)C([C@@H]2NCCc3c2[nH]c2ccccc32)C(=O)N(C)C1=O 103020155 FOUOSAVQDWJOGI-AWEZNQCLSA-N 326.356 1.021 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@@](C)([C@H]1CC[C@](C)(O)[C@@H](O)C1)O2 27558245 UZFNIGMSWUTAOE-NDKIQJDHSA-N 336.384 1.999 0 1 EDAF CCOC(=O)c1c[nH]c2ccc(C3=NNC(=O)C[C@H]3C)cc2c1=O 29062077 ZIWVBDAEMBTZFO-SECBINFHSA-N 327.340 1.565 0 1 EDAF COc1ccc(CCNC[C@@H](O)COc2ccc(F)c(CO)c2)cc1 26296053 GXCUTLZVUYWWHT-MRXNPFEDSA-N 349.402 1.899 0 1 EDAF C[C@@H]1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H](CC1=O)C(C)(C)[C@@H]2[C@H](O)C3=O 2356616852 INMHMUJJQQJPPB-HLUVFNEMSA-N 346.423 1.552 0 1 EDAF c1cncc(CN2CCC[C@@H](Nc3ncnc4c3CCNCC4)C2)c1 72420150 JQBRHAMPKCYUCI-MRXNPFEDSA-N 338.459 1.636 0 1 EDAF Cn1ccc([C@H]2C[C@@H]2COc2cc(Br)c(=O)n(C)n2)n1 221914648 OMQZSMZKTPAVRC-BDAKNGLRSA-N 339.193 1.459 0 1 EDAF CC(=O)NCCNc1ncc(C(=O)N2CCCC2)c(-c2ccco2)n1 82142737 XDUFKBZLQDOVHZ-UHFFFAOYSA-N 343.387 1.521 0 1 EDAF CCCNC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 227270765 FJDRIMCESNQYSC-OEUWWYETSA-N 332.425 1.556 0 1 EDAF Cc1noc(C)c1CN1CC[C@H]2OCC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 96066353 WDOFXNITXUFRMK-HYVNUMGLSA-N 349.431 1.682 0 1 EDAF O=C(C1CCOCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21 96042221 XCSPAMGKJPVZPE-OKZBNKHCSA-N 346.427 1.783 0 1 EDAF O=S(=O)(NCc1nc2cnccc2[nH]1)c1ccc2c(c1)OCCO2 586941238 HKYNKFRQUPSEMZ-UHFFFAOYSA-N 346.368 1.208 0 1 EDAF O=C(O)CNCCNCc1nc2ccc(Br)cc2[nH]1 587229209 RRBNNSNQJXEFLG-UHFFFAOYSA-N 327.182 1.089 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587250984 VRIUYKWCRKIISC-UHFFFAOYSA-N 332.385 1.768 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)o1 586931517 WEKCWGIWAMPWEQ-ZDUSSCGKSA-N 349.372 1.797 0 1 EDAF C[C@H](NC(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O 13531508 FRARORKJJWBZPY-SUMWQHHRSA-N 342.395 1.725 0 1 EDAF COC[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cn2)n1 204407340 RSNQBUIWTWCYAG-GFCCVEGCSA-N 342.321 1.654 0 1 EDAF N=c1nc(-c2ccc(F)cc2CO)[nH]c(=NCc2ccccc2)[nH]1 1857599151 UGEXFBHIRUJYPX-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF C[C@@H]1CCCCN1C(=O)CCS(=O)(=O)c1cccc2nonc12 212821 CZBQLAOONYAMGT-LLVKDONJSA-N 337.401 1.788 0 3 EDAF COc1ccc(C2(C(=O)N3CCOCC3)CCOCC2)cc1OC 912166 VRUZGNZYQGMCRW-UHFFFAOYSA-N 335.400 1.611 0 3 EDAF C[C@H](O)C1=CN2[C@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@H]3CO 2356336496 NMUKCVFYBRHDBC-PYHSYFMYSA-N 340.423 1.250 0 1 EDAF O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1 3896573 OTTFGXUSOJZETD-UHFFFAOYSA-N 335.429 1.934 0 1 EDAF COc1cc([C@@H]2OC[C@H](O)[C@@H](c3ccc(O)cc3)[C@@H]2O)ccc1O 2356459425 LALGFIIHHZCJCD-RANZSIQMSA-N 332.352 1.683 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@@]23COCC[C@]2(C)[C@H]3c2ccccc21 7992416 TVHJIEFSEOKEJD-OHDICMOHSA-N 346.379 1.983 0 1 EDAF NCCCCC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O 100388533 MPWDPAQFLUEGPH-CYBMUJFWSA-N 332.404 1.568 0 1 EDAF endogenous,in-vitro O=c1[nH][nH]c2nc(CN3CCC4(CC3)OCCO4)nc3cccc1c32 59275403 AFYHJNDSTIFCGW-UHFFFAOYSA-N 341.371 1.138 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C(N)=O 105526395 KNJVSCVZXDFUKO-FQUUOJAGSA-N 332.356 1.317 0 1 EDAF COc1ccc(CCNC(=O)Nc2nc(CN)cs2)cc1OC 61896641 NYXFBBGPTFMYDG-UHFFFAOYSA-N 336.417 1.983 0 3 EDAF CN(CCO)CCCCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O 27564633 MSJNXOZCEKXFDQ-FQEVSTJZSA-N 344.455 1.724 0 1 EDAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1C 26664609 NVUSBULKCGXKAG-JTQLQIEISA-N 339.200 1.929 0 1 EDAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NCC4CC4)CO[C@@H]23)n1 2356836890 LESCOXSLEMBWCW-XNISGKROSA-N 332.448 1.720 0 1 EDAF COC(=O)CCNC(=O)c1cc2c3cc[cH-]cc-3nc2c(C(C)=O)n1 70451030 BTUIUIPSLNFHNL-UHFFFAOYSA-N 338.343 1.949 0 1 EDAF biogenic,in-vitro CC1(C)C=C(C(=O)NCCNC(=O)[C@@H](O)c2ccccc2)C(C)(C)N1 84689430 MRPCHNJPVVFGLO-HNNXBMFYSA-N 345.443 1.039 0 1 EDAF COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085464 UFNQAWICUHRCAL-LBPRGKRZSA-N 344.323 1.848 0 1 EDAF COC1=CC[C@]23CCN(C)[C@@]24C[C@H](O[C@]14O)c1ccc(OC)c(O)c13 238768650 MLEYOIRGICHLGN-NUDXDXSLSA-N 345.395 1.811 0 1 EDAF O=C(O)C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1 95907508 HAYIOODQFQVPHT-UFGOTCBOSA-N 342.298 1.246 0 1 EDAF COC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95599933 TVHANOYZRXEEDV-MELADBBJSA-N 340.351 1.419 0 3 EDAF NC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1 96272469 MDHXNDICWFLLQE-BZSNNMDCSA-N 337.423 1.426 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(O)ccc32)cc1 473112236 BOAVHKBRXIXQKS-UHFFFAOYSA-N 332.381 1.633 0 1 EDAF Cc1ccc(CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1N 587249396 AANLKDJMBPUIBG-UHFFFAOYSA-N 330.413 1.886 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586931323 AFXNZBRAUAYYMU-UHFFFAOYSA-N 333.316 1.318 0 1 EDAF COc1cc2c3c(c1)O[C@@]1(C=C(C)N(CC(=O)O)C(=O)C1)[C@@H](C2)C3=O 587435040 CVEHATZXSMVGRT-KPZWWZAWSA-N 343.335 1.402 0 1 EDAF COc1ccc(CNC(=O)[C@H](Cc2ccc(O)cn2)NC(C)=O)cc1 12946821 BQLHNDBMJYQPHS-KRWDZBQOSA-N 343.383 1.159 0 1 EDAF Cn1c(=O)c2c(nc(SCCCc3ccccc3)n2C)n(C)c1=O 13284721 AYQZKQHEXAMKFR-UHFFFAOYSA-N 344.440 1.696 0 1 EDAF COc1ccccc1N1CCN(CCCNC(=O)c2ccc[nH]2)CC1 13740978 YHPCJOOLDBROGD-UHFFFAOYSA-N 342.443 1.965 0 1 EDAF CCc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NC[C@@H]2O 13807583 DAMRVORXKAEKOE-AWEZNQCLSA-N 328.372 1.874 0 1 EDAF O=C1CCCCCN1CC(=O)N1CCC[C@@H](Oc2ccccn2)C1 19731860 FYUXMANRNOIOGO-OAHLLOKOSA-N 331.416 1.854 0 1 EDAF O=C1CO[C@H]2CN(Cc3ccccn3)C[C@@H]2N1Cc1ccc(F)cc1 2356286342 LVWSCLJTXCSYAY-ROUUACIJSA-N 341.386 1.833 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1cncnc1)COC3 2356683045 FHLYBHNWYAXCBH-GFCCVEGCSA-N 339.355 1.336 0 1 EDAF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)CC(=C)[C@]1(O)C=C[C@@](C)(O)[C@H]21 14810302 ZRZIRCKBDMOKBF-YALWORMISA-N 348.395 1.280 0 1 EDAF biogenic O=C1COc2c(cc(O)cc2[C@H](O)CNCCc2ccccc2)N1 1911578145 UWARHQPUVXSMTQ-MRXNPFEDSA-N 328.368 1.589 0 1 EDAF CN1[C@H](C(=O)NCc2ccc(Cl)cc2Cl)CCS1(=O)=O 95565365 HUPIMGYJTSGLSA-NSHDSACASA-N 337.228 1.644 0 1 EDAF C[C@H]1C(=O)NCCCN1C(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F 14953093 SWKGZJAAGSVROJ-ONGXEEELSA-N 343.349 1.101 0 1 EDAF O=c1n(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c2n1CCC2 169714880 SRCDZCNVCRHMGY-UHFFFAOYSA-N 348.834 1.735 0 1 EDAF O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1 2460808 GOUOQRYVDWBIQR-UHFFFAOYSA-N 349.437 1.909 0 3 EDAF COC(=O)[C@H](O)CS[C@H]1CC(=O)CCCCCC[C@H](C)OC1=O 2356324047 HFADDBYELHNUNP-YUTCNCBUSA-N 346.445 1.867 0 1 EDAF Cc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@H](C)[C@@]4(C)CO 2356408464 GUNNDPQJPULDQY-LWESTGQBSA-N 344.319 1.495 0 1 EDAF O=C(NCCS(=O)(=O)N1CCCCCC1)c1ccc(F)cc1 4940992 NETHGQXRXWOIHS-UHFFFAOYSA-N 328.409 1.761 0 3 EDAF CCO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@H](C)O2)[C@H](C)O1 2356450197 KUFPZVJSFSQILK-UDRKCNRUSA-N 334.409 1.069 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)Nc1ccccc1 2356751128 KBMDIJLMCRDADM-IKGGRYGDSA-N 333.432 1.859 0 1 EDAF COc1ccc2c(c1)[n+](=O)nc(NCOCc1ccccc1)n2O 66122759 UTZMWAOBCMPHBM-UHFFFAOYSA-N 329.336 1.783 0 1 EDAF CS[C@@]1(C(C)C)NC(=O)[C@@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430490 FGODJNBVEIONFS-DLBZAZTESA-N 347.440 1.360 0 1 EDAF biogenic CCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@@H](C)CN2 82212383 ZGRXNNPCWWHZRX-NSHDSACASA-N 328.372 1.659 0 1 EDAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(O)cc3O[C@H]1CO2 15258064 BFLVWZBVOBQBNK-WMZOPIPTSA-N 344.319 1.633 0 1 EDAF biogenic CCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1 84652933 ZRYOOTLANCRZRZ-UHFFFAOYSA-N 332.385 1.503 0 1 EDAF COc1ccc(C[C@H]2CCc3cnnn3COCCNC2=O)cc1 95662476 WNWTXNKEOJRPRF-CQSZACIVSA-N 330.388 1.182 0 1 EDAF NC(O)=C1C=CN(Cc2ccc(C[n+]3cccc(C=[N+]=O)c3)cc2)C=C1 377815977 STXFGBSGWGMJKE-UHFFFAOYSA-P 348.406 1.846 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(CCc2ccccc2)C1)N1CCCO1 299843418 RIWJSDZYEVSLON-OKZBNKHCSA-N 330.428 1.872 0 1 EDAF O=C1COc2cc3[nH]c(CNC(=O)c4cscn4)nc3cc2N1 587028500 QQLZYPRQMSQXQS-UHFFFAOYSA-N 329.341 1.280 0 1 EDAF CCS(=O)(=O)c1ccc2nc([C@@H](N)CCC(=O)OC)[nH]c2c1 587260160 RTCWWTSTVQBCGA-JTQLQIEISA-N 325.390 1.310 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cnc(Cl)[nH]c-2n1 587231167 MINPRXRCEWEKHI-UWVGGRQHSA-N 337.811 1.994 0 1 EDAF CCCc1sc(N)nc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587013361 MHPDNFDOPZDPMZ-UHFFFAOYSA-N 337.430 1.869 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587025135 DPQRTRCIKDHYNG-ZDUSSCGKSA-N 336.442 1.923 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3c(Cl)ccnc3[nH]2)CC1 586955033 SBBLKZAXAWFPCQ-UHFFFAOYSA-N 329.813 1.255 0 1 EDAF CN1CCc2cn(C)nc2[C@]1(C)c1cn(CC(=O)OC(C)(C)C)nn1 963955643 QZGVMZQKYXNCDX-KRWDZBQOSA-N 346.435 1.105 0 1 EDAF O=C1CCN(Cc2cccnc2)CCN1[C@H](CO)c1ccccc1 12474714 VQTFJYCVYWXUFE-GOSISDBHSA-N 325.412 1.850 0 3 EDAF COc1cccc(-n2nnc(-c3nc(-c4ccccn4)no3)c2N)c1 15678975 KWEKVVZJSCEZEJ-UHFFFAOYSA-N 335.327 1.970 0 1 EDAF Cc1cc(O)nc(-n2cc(C(=O)N3CCc4ccccc4C3)cn2)n1 1857583437 VFQGTINQTBSEQS-UHFFFAOYSA-N 335.367 1.875 0 1 EDAF CO[C@]1(O)c2cccc(Cl)c2C(=O)N1C1(C(N)=O)CCCCC1 1618847 WZLAMSLIFDNPEP-MRXNPFEDSA-N 338.791 1.733 0 1 EDAF Nc1nc(N2CCN3CCC[C@H]3C2)cc2nc(-c3ccco3)nn12 3817427 DBVSAWLRBJEGLH-NSHDSACASA-N 325.376 1.251 0 1 EDAF COc1c(O)ccc2c1OC[C@](O)(Cc1ccc3c(c1)OCO3)C2=O 2356330143 OZIJVSAJWHOOHA-GOSISDBHSA-N 344.319 1.678 0 1 EDAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 103229724 IDNPHGVHLGZACH-PHIMTYICSA-N 336.413 1.512 0 1 EDAF O=C(O)c1cc(CN2CCc3ccncc3C2)c2ccccn2c1=O 66097811 LYVODZMUXINBFS-UHFFFAOYSA-N 335.363 1.951 0 1 EDAF CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCNCC3)cc12 101034860 MLKIIIBNUUTPGV-UHFFFAOYSA-N 330.413 1.175 0 1 EDAF CCNc1nc(-c2ccc(C3(N)CC3)nc2)cc2ncn(C)c(=O)c12 115624830 UQRGMJDBIKMFHO-UHFFFAOYSA-N 336.399 1.770 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC[C@H]1[C@@H](CCO)[C@@H]23 2356515651 VLPKUNPUGRQDLV-ZLSUJJLUSA-N 340.423 1.883 0 1 EDAF CC(C)(CCc1ccccc1)NC(=O)CCCn1ccc(=O)[nH]c1=O 84668627 BSWHNLJBFABZTG-UHFFFAOYSA-N 343.427 1.844 0 1 EDAF C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(N)=N2)C12COC2 149290033 UGDRTDNGDMXMII-RTHLEPHNSA-N 339.189 1.787 0 1 EDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(C)=O)C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253883831 PKXVKKIOGVQWKJ-FZIGSOAOSA-N 341.407 1.748 0 1 EDAF C[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4ncc[nH]4)C(=O)O[C@@H]3[C@@H]1O2 299822528 RHFHUQDAYDLLLU-GRXXSZAXSA-N 330.384 1.985 0 1 EDAF CCOCCN1C[C@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnoc2C)C1 299842957 LADLUEYXSOEXPP-BMFZPTHFSA-N 337.420 1.229 0 1 EDAF CN1CCN(c2ccc3nc(C4=C(N)C(C)(C)OC4=O)[nH]c3c2)CC1 587255609 SDWPZECBGGFOOH-UHFFFAOYSA-N 341.415 1.320 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(N)=O)(c1c(C)nn(C)c1C)O2 587390836 OIONWRSDNWRHPH-QGZVFWFLSA-N 328.372 1.274 0 1 EDAF COCCNC(=O)[C@H]1C[C@@H]2Cn3c(nc4cc(C)c(C)cc43)[C@@H]2N1C 13660746 FZMRBPGUUJMYRG-KBRIMQKVSA-N 342.443 1.791 0 1 EDAF O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCCCCC1 4929804 UXHHUNKJRJPTRO-UHFFFAOYSA-N 340.449 1.213 0 1 EDAF Cc1noc(C)c1Cn1cc(N2C(=O)N(CCO)C(C)(C)C2=O)cn1 116675726 JELASXOYLZSFFB-UHFFFAOYSA-N 347.375 1.076 0 1 EDAF CC(C)COC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21 27084287 VIZKNCKXBFNZJS-LLVKDONJSA-N 337.380 1.216 0 1 EDAF O=C1O[C@H](c2ccoc2)C[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2[C@H]2C=C[C@@]1(O)C(=O)O2 2356596624 OKIIUWUOOIYUGL-SNAYIHHUSA-N 330.336 1.753 0 1 EDAF c1cnnc(NC[C@H]2CN(Cc3cccc4c3OCCO4)CCO2)c1 78893797 KZNWBRGPNNWEQR-HNNXBMFYSA-N 342.399 1.561 0 1 EDAF CCn1cc(-c2nnc(S)n2NC(C)=O)c(=O)c2ccc(C)nc21 72182875 SZDNZBYTAIYWQL-UHFFFAOYSA-N 344.400 1.362 0 1 EDAF Cc1ccc(NC(=O)OC[C@@H]2CSCCS(=O)(=O)N2)cc1 72135745 UXAJITHVUKCMRC-GFCCVEGCSA-N 330.431 1.578 0 3 EDAF COC(=O)[C@H](CO)NC(=O)c1cnc2c(F)cc(F)cc2c1Cl 40861821 USUGOTORUOJUKP-JTQLQIEISA-N 344.701 1.430 0 1 EDAF O=C1NC(=O)[C@](CN2Cc3ccccc3C2=O)(c2ccc(F)cc2)N1 49049000 JXRAVILGJNFJFT-SFHVURJKSA-N 339.326 1.516 0 1 EDAF CCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)CCN2 82204623 GYBVAWPXSHUNBL-UHFFFAOYSA-N 344.371 1.156 0 1 EDAF COc1c(CC(=O)C(C)(C)O)c(=O)n(C)c2c3c(ccc12)OCO3 85998295 VRLLAVISDXQXQA-UHFFFAOYSA-N 333.340 1.158 0 1 EDAF COc1c2c(c(C)c3c(C)coc13)[C@]1(C)O[C@@]2(OC)OC(=O)[C@H]1O 238741196 DDTGUTMEOORTEA-PVAVHDDUSA-N 334.324 1.978 0 1 EDAF COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C[C@@H](O)[C@H](O)C3 95099302 BITWJRJAUFCALC-CHWSQXEVSA-N 346.379 1.836 0 1 EDAF biogenic,in-vitro Cc1ccc(-n2nc(C(=O)N[C@H]3C[C@H](C)NC(=O)N3)cc2C)cc1 618014055 AADCMSHWWHBQFQ-XHDPSFHLSA-N 327.388 1.636 0 1 EDAF O=C1CC[C@]2(O)CN(CC3CC3)CC[C@]23c2cccc(O)c2O[C@H]13 473115808 UMHPRKCQYOLPKK-CEXWTWQISA-N 329.396 1.601 0 1 EDAF CCN1C[C@H](COc2ccccc2)Oc2ncccc2S1(=O)=O 299850640 CMBLQWCISULZDS-CQSZACIVSA-N 334.397 1.932 0 1 EDAF COc1ccc(CCCc2nc3c(O)nc(O)nc3[nH]2)c(OC)c1 587928509 HXWVORMNWDCJIJ-UHFFFAOYSA-N 330.344 1.957 0 1 EDAF COc1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586938547 KFGQAWDQZKJDLH-VIFPVBQESA-N 335.389 1.345 0 1 EDAF COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@H]3CC[C@H](O)C[C@H]32)cc1 13813015 DVWPAZRSQCPMKZ-TWMKSMIVSA-N 347.411 1.750 0 1 EDAF C[C@H]1CCCN1C[C@H](O)CNS(=O)(=O)c1cccc2ccccc12 28891838 RJSKDSHKOCMDIP-GOEBONIOSA-N 348.468 1.963 0 1 EDAF CC[C@H](C)[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)OC 27899763 XVARFVJRRPGWMM-ATGSNQNLSA-N 328.453 1.349 0 1 EDAF O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1 27897600 JAEOCKSFMAVRDL-UHFFFAOYSA-N 328.372 1.586 0 1 EDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1ccc(OC)c(OC)c1 71340939 SHRQDZCKNABABU-CRAIPNDOSA-N 348.351 1.808 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H]1COc3c(O)cccc3[C@]1(O)C2=O 13404484 ZXZFBFOIMQWFPM-CXAGYDPISA-N 330.292 1.330 0 1 EDAF biogenic O=C1CC[C@@H](NC2=N[C@H](C3CC3)N=C(c3cccc(Cl)c3)N2)CN1 219560651 ZCFYVQURNAPQPT-UKRRQHHQSA-N 345.834 1.650 0 1 EDAF Nc1nccc(-c2cc3c([nH]2)C[C@H](COCc2ccccc2)NC3=O)n1 40952500 IFQCFAUSONLHSX-CYBMUJFWSA-N 349.394 1.925 0 1 EDAF COc1cc2c(cc1OC)[C@@]13CC[C@@H](OC(C)=O)C[C@@H]1N(C2)[C@H](O)C3 238746422 QIJBMKFTBGPWQV-MAAHGYRXSA-N 347.411 1.964 0 1 EDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@H](CN(C)C(C)=O)O2 95663696 CUWKJLDQCMFRQN-DIFFPNOSSA-N 347.415 1.592 0 1 EDAF Cc1ccc2c(c1)n(O)c(NCCN1[C@@H](C)CCC[C@@H]1C)n[n+]2=O 377799864 RLAAGENFCFEDLG-KBPBESRZSA-N 332.428 2.171 0 1 EDAF NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1 653897474 UHLXCFSYZWBXMW-UHFFFAOYSA-N 340.408 1.612 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3nc(Cl)c[nH]c-3n2)cc1 586930487 UVHMODATERABAZ-UHFFFAOYSA-N 337.792 1.391 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1cnc(NCC(=O)O)nc1)[C@@H](C2)C3=O 587430086 RASRYHYIIYXXRZ-ZBEGNZNMSA-N 341.323 1.470 0 1 EDAF Nc1cnc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)nc1 587252847 PSMNTGAGZLTZDB-UHFFFAOYSA-N 334.343 1.661 0 1 EDAF Cc1ccnc2c1CCN[C@@]2(c1ccc(OCCO)cc1)C(C)(C)O 963073605 WGTMWXVVMFDPAC-HXUWFJFHSA-N 342.439 1.921 0 1 EDAF CC(=O)O[C@@H](OC(=O)c1ccccc1)C1=CC=C[C@H](O)[C@H]1OC(C)=O 1772583968 YDVKAJYTMPFNCH-BQFCYCMXSA-N 346.335 1.521 0 1 EDAF N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1 13561265 YFYGVKMNYFLDLZ-HNNXBMFYSA-N 325.840 1.130 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C=C[C@@H](C)COC2=O 253837780 DDZJOOVUOBYEKR-BYCMXARLSA-N 334.368 1.889 0 1 EDAF CCOc1ccc(-c2nnn(CC(=O)N3CCC[C@H](C)C3)n2)cc1 418525 RCLILEHQDZYASG-ZDUSSCGKSA-N 329.404 1.997 0 3 EDAF Nc1ncnc2c1ncn2CCO[C@@H](c1ccccc1)P(=O)(O)O 1633694 KTKDSZSKGZXINJ-CQSZACIVSA-N 349.287 1.302 0 1 EDAF Nc1nc(O)c(N=O)c(NCCCS(=O)(=O)c2ccccc2)n1 29549882 UJBWOBKKJLPTMU-UHFFFAOYSA-N 337.361 1.438 0 1 EDAF C[C@H]1CN(C(=N)N)[C@H](C)CN1S(=O)(=O)c1cccc2cnccc12 27524036 GLFLQXQGCVZKDC-NEPJUHHUSA-N 347.444 1.212 0 1 EDAF CC(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2 2356585381 NQHVTHYAMVQDBR-WBVHZDCISA-N 337.379 1.997 0 1 EDAF CCN(CC)C(=O)[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CO1 31545502 LCOQCSWRNWGOIT-YJBOKZPZSA-N 348.443 1.870 0 1 EDAF O=C(NCC/C=C1/NC(=S)N=C1O)c1ccc2c(c1)COC2=O 73240064 RUSXVRIPDMHINE-BIIKFXOESA-N 331.353 1.205 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@H](N3CCOC3=O)CN1CC2 45337951 KDYHKCSEXBPFCA-SOUVJXGZSA-N 347.415 1.155 0 1 EDAF N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@H](C(=O)O)c1ccccc1 96282493 IFXIMUGGDPSTAO-QAPCUYQASA-N 340.379 1.458 0 1 EDAF O=C1CC[C@@H](C(=O)Nc2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)NN1 618014582 ZSMANVXUOYAXLD-FIVXQRBNSA-N 343.431 1.599 0 1 EDAF COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401607 UFPTVRYXEAYVBF-KSHUBEPDSA-N 344.411 1.937 0 1 EDAF COC(=O)c1cccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586929414 BNYJSITYHHFLNW-UHFFFAOYSA-N 345.380 1.805 0 1 EDAF NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12 13662177 AMLFGRXVKZOMBN-KRWDZBQOSA-N 339.439 1.838 0 3 EDAF CN1c2ccccc2C(=O)[C@H](C(=O)Nc2ccccc2)S1(=O)=O 17836578 APCWWEVKMYSFDH-OAHLLOKOSA-N 330.365 1.656 0 1 EDAF COc1cc([C@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@H]32)cc2c1OCO2 1857577557 GIINYVMOYCZJKV-UONOGXRCSA-N 341.323 1.846 0 1 EDAF Cc1c(C(=O)N2CCC3(CC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857615363 MPGPHLDGZDGKJI-UHFFFAOYSA-N 338.371 1.143 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)[C@@]2(C)CON=C2c2cccc(Cl)c2)C1 772235 BFXCSGOYHOELHG-YOEHRIQHSA-N 349.818 1.818 0 1 EDAF CCOC(=O)c1cn(CC)c2ccc3c(c2c1=O)S(=O)(=O)C=C3 1636350 XCYAGYVUBKJECG-UHFFFAOYSA-N 333.365 1.956 0 1 EDAF CCCN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1 8608780 ZNIOWEFAWNEOCL-UHFFFAOYSA-N 339.447 1.361 0 1 EDAF O=C1C[C@H](CCCO)C[C@@H]2[C@@H]3CCCN4CCC[C@H]([C@H]34)[C@H](CO)N12 2356577503 FUKBEETUNBVJIO-OTHAQHGQSA-N 336.476 1.231 0 1 EDAF NCC(=O)NC[C@H]1C[C@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29127834 WRXKFTMLELOBNB-UTKZUKDTSA-N 349.434 1.609 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCN)C(C)C)co1 82070146 CQKOJUIPSIDXQU-HNNXBMFYSA-N 345.399 1.906 0 1 EDAF Cn1c(=O)c2c(nc(SCCOc3ccccc3)n2C)n(C)c1=O 84567151 MBWPYWXSJLMKGV-UHFFFAOYSA-N 346.412 1.142 0 1 EDAF O=C(NC[C@H]1OC[C@H]2CN(Cc3ccco3)CC[C@@H]12)c1cccnc1 299843679 WIGRYQORBFZAQE-KBAYOESNSA-N 341.411 1.942 0 1 EDAF Cc1csc([C@](O)(Cc2nc3c(O)ncnc3[nH]2)C(F)(F)F)n1 587093857 HKGZPOABJJDTNZ-LLVKDONJSA-N 345.306 1.816 0 1 EDAF Cc1cc2c(cc1O)[C@](C[C@H](C)N)(c1ccco1)N[C@H](C(=O)O)C2 963511793 VDEFZVNWTUIBEB-KQYVJACZSA-N 330.384 1.873 0 1 EDAF CC(C)n1nc(-c2ccc3oc(=N)[nH]c3c2)c2c(O)nc(=N)[nH]c21 1857543470 SWHLSVQEFGEDKB-UHFFFAOYSA-N 325.332 1.746 0 1 EDAF C[C@@H](NNC(=S)N1CCN(c2ccccn2)CC1)c1ccccn1 1575115 MWYOSZXOEFQZRY-CQSZACIVSA-N 342.472 1.739 0 1 EDAF C[C@@H]1CC=CC(=O)O[C@H](C)CC(=O)O[C@H](C)[C@@H](O)C=CC(=O)O1 2356387920 LHDGUPDIEZSEGS-LPWJVIDDSA-N 326.345 1.049 0 1 EDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(Cl)cc2Cl)C1 26152715 MHUVJXWNTMCNIW-ZWNOBZJWSA-N 333.171 1.434 0 1 EDAF CCCN1CCN(CCCN2CCc3c(C)nc4ncnn4c32)CC1 28006814 CRBHLOGYZBYCJE-UHFFFAOYSA-N 343.479 1.213 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@H](C(=O)O)[C@H](C)O)O[C@@H](C(C)(C)O)C3 2356841499 NJJMCYAJKFIKLG-XZJROXQQSA-N 347.411 1.771 0 1 EDAF O=C1c2[nH]cc3c2C2=C4[C@@H]1N[C@H]1C[C@@]45C[C@@H]([C@@H](O)C=C5S1)N2CC3 2356855878 RUEIQJKUVVRMSZ-YGZPQEABSA-N 339.420 1.232 0 1 EDAF COC(=O)C[C@@H]1Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1 14695550 CVDVPYTVGZWTON-NSHDSACASA-N 332.308 1.904 0 1 EDAF biogenic Cc1cc(=O)n(CCCOc2ccccc2)c(N2CCNCC2)n1 45286254 MCJDAUSDPHMHLQ-UHFFFAOYSA-N 328.416 1.430 0 1 EDAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1OC[C@]21CCCO1 220717459 DMEXFXDUGPEWQS-QZTJIDSGSA-N 338.367 1.625 0 1 EDAF Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 95578329 DDXPRTGQPKUVPV-UHFFFAOYSA-N 328.372 1.096 0 1 EDAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)c(F)cc1OCC21CC1 149321599 LZIPIZWOUYFZDB-QGZVFWFLSA-N 326.331 1.996 0 1 EDAF COc1ccc(NS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC 95566227 OSTQZVNZZOXBBN-UHFFFAOYSA-N 335.385 1.789 0 1 EDAF CCCCNC[C@@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O 96908374 VSZHDNOFUBICHL-GXTWGEPZSA-N 337.416 1.926 0 1 EDAF CC(C)CSC[C@@H]1C[C@H](n2cnc3c(N)nccc32)[C@@H](O)[C@H]1O 253635645 YWYVJYYRPPJEDC-HQRZJTNHSA-N 336.461 1.686 0 1 EDAF COc1cc2c3c(c1)OC1([C@H]4COC[C@H]1CC(C(=O)O)C4)[C@@H](C2)C3=O 587450076 DAHRCOBFBORNGG-SLEPZJOMSA-N 344.363 1.939 0 1 EDAF COC(=O)[C@@H](OC)[C@]1(C)NCCc2cnc3c(OC)cccc3c21 963056151 LCZXLBQRFNAWDF-SJLPKXTDSA-N 330.384 1.792 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1 150338584 DHFHJLRUFGWPSJ-UXOAXIEHSA-N 325.368 1.615 0 1 EDAF O=C(NC1CCCCC1)[C@@H]1C(=O)N[C@@H](CCc2ccccc2)C1=O 169727307 VCKJRJLSUNFZNW-JKSUJKDBSA-N 328.412 1.752 0 1 EDAF O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2 1857602394 JZAPZGCUDOLDPK-JYJNAYRXSA-N 329.400 1.930 0 1 EDAF O=C(O)CNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 1616760 HNQAVERRSLLMAZ-UHFFFAOYSA-N 349.368 1.694 0 1 EDAF CCOC(=O)CN(CC(=O)OCC)c1ccc(C(=O)OCC)cc1 29213649 XRPPBPKVVOZABV-UHFFFAOYSA-N 337.372 1.796 0 1 EDAF O=C1N(Cc2ccccn2)C[C@@H]2CN(Cc3nccs3)CCN12 2356287088 CEQKTCUEEOGIAX-AWEZNQCLSA-N 329.429 1.660 0 1 EDAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@H]1C(=O)NCC(C)C 2356294848 RRRAHECMJUZXCY-HOTGVXAUSA-N 335.423 1.849 0 1 EDAF O=P(O)(O)C(Nc1ncc(Cl)cc1Cl)P(=O)(O)O 103222326 LIZOVHXIILVVKP-UHFFFAOYSA-N 336.992 1.439 0 1 EDAF NCCCn1cc(C2=C(c3ccccn3)C(=O)NC2=O)c2ccccc21 29124879 UXOFRVJXABAVMS-UHFFFAOYSA-N 346.390 1.952 0 1 EDAF CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N[C@H](C)CC 20531891 KSBUBBQRTNTZNP-LLVKDONJSA-N 338.404 1.766 0 1 EDAF CN(C)CCCNc1nc2cc(-c3cncnc3)sc2c(=O)n1C 61906978 AXBOMMJTKZMSPA-UHFFFAOYSA-N 344.444 1.816 0 3 EDAF CC(C)(CCS(=O)(=O)CCS(=O)(=O)O)N(Cl)Cl 68205007 APSSGQBCRBIDMR-UHFFFAOYSA-N 328.239 1.067 0 1 EDAF in-vivo C/C=C/C=C/C(=O)O[C@@H]1CC/C=C/[C@@H](O)[C@@H](O)[C@H](CCC)OC1=O 38694201 TXPRZPDVUZCNLB-OPFKWUSQSA-N 338.400 1.814 0 1 EDAF Cc1nc2c(c(NC[C@@H]3Cc4ccccc4CN3C)n1)CCNCC2 72426830 BGIZADZTSCQLDU-KRWDZBQOSA-N 337.471 1.942 0 1 EDAF Cc1cc2[nH]c(CN3CCO[C@@H](Cc4ccccc4)C3)cc(=O)n2n1 71759920 ZKNNROXKSYBICH-KRWDZBQOSA-N 338.411 1.775 0 1 EDAF CNC(=O)[C@@H](c1csnn1)S(=O)(=O)c1cc(C)ccc1C 40753628 CHZFDYQVNAXHTC-GFCCVEGCSA-N 325.415 1.416 0 1 EDAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2)c1 198838437 NKYPNKZUQULWEC-SJORKVTESA-N 345.443 1.445 0 3 EDAF Cn1cc(Nc2nc(-c3cnc(N)nc3)cc3ccn(C)c(=O)c23)cn1 96174460 PJANUPJSBPEGHI-UHFFFAOYSA-N 348.370 1.450 0 1 EDAF COc1cncc(-c2cccc(C3=N[C@@H]4C(C(N)=O)=CC=C[C@@H]4N3)c2)c1 96916082 VGRUGTFLZSMSFQ-ZWKOTPCHSA-N 346.390 1.826 0 1 EDAF COCCO[C@H]1CCN(C(=O)c2ccno2)[C@@H]1Cc1ccncc1 299842707 JBCKDTKLGLAYJV-CABCVRRESA-N 331.372 1.558 0 1 EDAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)NCC(=O)O)CC2=O 587471571 TZVPDFLEPIBQSS-KRWDZBQOSA-N 335.356 1.660 0 1 EDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(I)cnc2[nH]1 587236467 WNVCUCNSENIBEV-NKWVEPMBSA-N 342.140 1.412 0 1 EDAF Nc1ccnc2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c12 587126884 HDECDNFEKCAFTB-UHFFFAOYSA-N 343.290 1.896 0 1 EDAF O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@H](C(F)F)C2 13686893 RIFYYUBTCQRILJ-JTQLQIEISA-N 344.305 1.807 0 1 EDAF O=C1[C@H]2CCCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 13760046 HVMNSDGRMOWMFI-MRXNPFEDSA-N 346.406 1.722 0 1 EDAF COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN([C@@H](C)c4ccc(OC)cc4)C(=O)[C@@H]13)O2 104404635 NNCKSAGIHJUGAY-XPEVDLAWSA-N 343.379 1.711 0 1 EDAF O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1 114016895 ABJWJGMTLYSISP-UHFFFAOYSA-N 343.471 1.829 0 1 EDAF CN(C)CCNCc1c[nH]c2nc(N3CCCC3)c(F)cc2c1=O 26991888 ZRZUWPPQYVTCNN-UHFFFAOYSA-N 333.411 1.314 0 1 EDAF C[C@@]1(C(=O)NCCCN2CCCC2=O)CCN1CCc1ccccc1 61908504 VGSRLRFLZVMXJB-FQEVSTJZSA-N 343.471 1.822 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O)Nc1ccccc1 2356504249 IVXTYMKXSCHDNU-IKGGRYGDSA-N 342.399 1.121 0 1 EDAF CCOP(=O)(C[C@H]1C[C@H](N2C=C[C@@H](N)NC2=O)ON1C)OCC 28708515 UJYXZZQTMDYNSM-GRYCIOLGSA-N 348.340 1.038 0 1 EDAF CC(C)N1CCN(C(=O)c2csc(CN3CCOCC3)n2)CC1 71295791 DCKHEDSJHZMPDO-UHFFFAOYSA-N 338.477 1.142 0 1 EDAF COc1cc2c(cc1O)CCCN1CCC3=C[C@H](O)[C@@H](OC)C[C@]321 14440731 OMBJJWJYNOUKBK-WDSOQIARSA-N 331.412 1.954 0 1 EDAF biogenic CCOC(=O)CN1C(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccccc21 95600423 MZCWMLCFMDYNNG-RCBQFDQVSA-N 345.399 1.798 0 3 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccsc1 618014329 SKGUKSBJFBWNQQ-DETPVDSQSA-N 344.440 1.572 0 1 EDAF CCOC(=O)[C@H]1CCOC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452838 LVKPLLBTDSQNSX-VFVRVIDISA-N 332.352 1.781 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3nc(Cl)c[nH]c-3n2)CC1 586953180 QCPNDURKWAEBSS-UHFFFAOYSA-N 343.840 1.877 0 1 EDAF COc1ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586938545 KFGQAWDQZKJDLH-SECBINFHSA-N 335.389 1.345 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586905096 YNCQSHOSSFCQML-DOMZBBRYSA-N 329.381 1.779 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587140951 KPSMNGKTOXQAAS-UHFFFAOYSA-N 335.316 1.745 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c12 586913310 YIINQQZKUULBRN-SECBINFHSA-N 337.401 1.622 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Cl)cc2[nH]1 586939888 SZCXCCYGRJODPS-MRVPVSSYSA-N 339.808 1.989 0 1 EDAF CCC(=O)[C@@H]1C(=O)OC(C)=C[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962918529 IHMGQNSMSUIOLS-JOQOYGCGSA-N 347.342 1.676 0 1 EDAF Cc1cccc2c(=O)n(CC(=O)NC(C)(C)C)c(=O)n(CC3CC3)c12 1772614708 IZNBQKXKGMKVAI-UHFFFAOYSA-N 343.427 1.796 0 1 EDAF COc1cc(CCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC 13475926 FEQAVRJGPFLPEI-UHFFFAOYSA-N 343.387 1.933 0 1 EDAF C[C@H](Oc1cccc(Cl)c1)c1nc(N2CCN(C)CC2)[nH]c(=N)n1 1857582623 PIEDPXPDSBJFCQ-NSHDSACASA-N 348.838 1.829 0 1 EDAF Cc1ccccc1CCN1C(=N)NC[C@@H]1CCCCN1CCNC1=N 1857636750 LCKBQPGSBFSRIE-KRWDZBQOSA-N 342.491 1.756 0 1 EDAF CC(=CCn1cc(C[C@H]2NC(=O)[C@H](C)NC2=O)c2ccccc21)CO 2356323481 LMTOFPFSRGQYTF-XJKSGUPXSA-N 341.411 1.126 0 1 EDAF O=C(O)C=CC=C1[C@H](O)C[C@@H](O)C12Oc1cccc3cccc(c13)O2 2356324001 GYUMSFUODMAKEE-CZUORRHYSA-N 340.331 2.000 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 4581386 SBRWXRGDSRABIH-HMEQZMJYSA-N 339.347 1.744 0 1 EDAF COc1ccc2[nH]c(=O)n(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)c2c1 101631244 OBSQXMOZMFTQSH-RYUDHWBXSA-N 330.388 1.521 0 1 EDAF Cc1ccn2nc(S(=O)(=O)Nc3nccc4ccccc34)nc2n1 103284446 DKIHXUORVOPRNM-UHFFFAOYSA-N 340.368 1.782 0 1 EDAF CCCn1c(=O)c2nc([C@@H]3CC[C@@H]3C(=O)O)[nH]c2n(CCC)c1=O 29563593 HBYOUOWTIXMALV-ZJUUUORDSA-N 334.376 1.285 0 1 EDAF COC(=O)[C@]1(CO)c2[nH]c3ccccc3c2[C@H](C)[C@]2(O)CNCC[C@H]12 2356483722 VDOQDOXJVIKQNH-DJKNZSDWSA-N 344.411 1.029 0 1 EDAF CCC(=O)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1 64746530 AGKUUDUVMCFVHC-UHFFFAOYSA-N 345.443 1.793 0 1 EDAF C[C@@H](C(N)=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824880 IUIRBKIMXSJHIR-MEDUHNTESA-N 337.379 1.609 0 1 EDAF CCN(CC)C(=O)C[C@H]1CCNC[C@@H]1Cc1cc(CN(C)C)on1 2356849740 PMLPJGKQKXOTNK-CABCVRRESA-N 336.480 1.763 0 1 EDAF CCC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 40394785 UEHWEXPUCDLSTI-NOENWEJRSA-N 343.379 1.710 0 1 EDAF CC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)CCC1=O 473130700 LIYRYBSREHKYDU-HNNXBMFYSA-N 347.390 1.402 0 1 EDAF C[C@@H](CO)Nc1nccc(-c2cnc3sc(Cl)cn3c2=O)n1 299850277 XCTHTASCWYHUAR-ZETCQYMHSA-N 337.792 1.659 0 1 EDAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587398422 GSQMKBTYDDHNQK-SFHVURJKSA-N 344.367 1.590 0 1 EDAF Oc1nc(S)nc2[nH]c(CSc3nnc(S)s3)nc12 587026476 YHBAOVQNZAKGKN-UHFFFAOYSA-N 330.445 1.780 0 1 EDAF COC(=O)C[C@]1(C(C)(OC)OC)CC(=O)c2cc(C)cc(N)c2O1 587400966 PHSXBSSLIZAJCM-KRWDZBQOSA-N 337.372 1.853 0 1 EDAF CCN1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](C(=O)OC)C1 587393124 GHFCIPZRBKDPLJ-ACJLOTCBSA-N 332.400 1.796 0 1 EDAF Cc1cc(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c1 1653372 QFSQSMVXHODREG-UHFFFAOYSA-N 329.466 1.232 0 1 EDAF O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCC(F)(F)CC1 2356297613 WTFKJMXCRNGCMR-HTOAHKCRSA-N 329.347 1.076 0 1 EDAF Cc1ccc(C(=O)N2CC(=O)N(Cc3ccco3)C[C@@H](O)C2)cc1 105845938 XKAFOTPRYRDEGF-OAHLLOKOSA-N 328.368 1.434 0 1 EDAF CCC[C@@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)O 27729850 ODAIHABQVKJNIY-MQLXINIDSA-N 340.420 1.462 0 1 EDAF CNC(=O)c1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114349858 SYZABUOQEIMAPM-UHFFFAOYSA-N 335.367 1.700 0 1 EDAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1[C@H](C(=O)O)[C@H](C)O 2356834446 XFZOPOWLRZQJJJ-UVBJJODRSA-N 346.403 1.882 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3ccccc3C)nc2n1 21178382 VVPBACSXZFEUTP-UHFFFAOYSA-N 341.371 1.856 0 1 EDAF Cn1nc([C@@H]2CCNC2)c2c(C(=O)NC3CC3)cc(C3CC3)nc21 71995187 NJEDAVNAZMWVKV-LLVKDONJSA-N 325.416 1.815 0 1 EDAF CCOC(=O)c1cnn(C[C@@H](C)O)c1NC(=O)NCc1ccccc1 40891552 YNFDLYDIZXVDFB-GFCCVEGCSA-N 346.387 1.762 0 1 EDAF CNC[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C)C[C@H]1C 95661147 JNNQBYXTTVZQAB-WBMJQRKESA-N 348.447 1.905 0 1 EDAF Nc1nc(O)c2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2n1 586983813 JKZLMVJOKNXJAS-MRVPVSSYSA-N 349.192 1.646 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(CC(=O)N(C)C)[nH]c2c1 587196977 FGQJTWBBUAOAKK-UHFFFAOYSA-N 338.433 1.272 0 1 EDAF CCOC(=O)c1cn(C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)nn1 587391114 KQKUVKQMFOLHLH-QGZVFWFLSA-N 344.371 1.770 0 1 EDAF O=S(=O)(c1ccc2nc(C3=COCC3)[nH]c2c1)N1CCOCC1 586913893 UQMUUMWEKKDUBG-UHFFFAOYSA-N 335.385 1.345 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587084788 IAFRZCLGABGVMH-UHFFFAOYSA-N 337.792 1.924 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@H]1C(=O)O 587971252 XJNHQXKUEGFMIK-PSVAKVPMSA-N 326.211 1.383 0 1 EDAF CS(=O)(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 5140346 JACDQAPWOLHFJG-UHFFFAOYSA-N 349.412 1.106 0 3 EDAF O=C1CCCN1C[C@@H](O)CN1CCN(c2ccc(Cl)cc2)CC1 13490656 MIHYXXQFGBHDIL-INIZCTEOSA-N 337.851 1.445 0 1 EDAF O=P(O)(O)C(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O 34659189 YNIQAMZEPVIPDG-UHFFFAOYSA-O 344.220 1.323 0 1 EDAF CCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O 2047162 YYAMSLLSQINIQO-NSHDSACASA-N 348.292 1.048 0 1 EDAF in-vivo COc1ccccc1NC(=O)COc1cccc2c1CCNC2=O 4851125 HTGXPFJLSZFOHK-UHFFFAOYSA-N 326.352 1.999 0 3 EDAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(C)CC1)=N2 101768871 XLBCGHWMYZWRDU-HSZRJFAPSA-N 338.433 1.409 0 1 EDAF NCCCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 103176215 MXUPFHQBLHCIJD-UHFFFAOYSA-N 331.441 1.786 0 1 EDAF Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ncccn2)CC1 26941062 KNABRPZFQMNHQG-UHFFFAOYSA-N 331.376 1.453 0 1 EDAF CCN(CC)C(=O)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61929188 GGQJHQVFEYJYMZ-RRFJBIMHSA-N 333.388 1.228 0 3 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H](C1)N2C 2356664249 NQACTVWQBJPZMD-VUBIOHBQSA-N 339.432 1.660 0 1 EDAF COC1=CC[C@@]23CCN[C@@]24C[C@@H](O[C@]14O)c1ccc(OC)c(O)c13 2356784257 NWAWKRPVKNKDPT-PBZHRCKQSA-N 331.368 1.468 0 1 EDAF COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC 34801939 LRSUQXJTLJXWDF-UHFFFAOYSA-N 348.359 1.103 0 1 EDAF O=C(NC1CCOCC1)C1CCN(C(=O)NCc2ccccc2)CC1 84687737 PGKZHZDOATXCRT-UHFFFAOYSA-N 345.443 1.903 0 1 EDAF O=c1cc(N2CCOCC2)[nH]c(Cc2nc3cccc(F)c3o2)n1 84654323 FUDDWEBZVFYVSM-UHFFFAOYSA-N 330.319 1.478 0 1 EDAF NC(=O)c1ccc(N2CC[C@](O)(c3ccccc3)C2)c2cncnc12 144379634 DOCJWEOLZDGMGK-LJQANCHMSA-N 334.379 1.827 0 1 EDAF Cc1ncsc1[C@@H](CO[N+](=O)[O-])n1cc(-c2cccnc2)nn1 95554162 QXMVRTVQDOKJQP-GFCCVEGCSA-N 332.345 1.903 0 1 EDAF O=C1NC(=O)N(Cc2ccco2)[C@H]2NCN(Cc3ccccc3)C[C@@H]12 618011952 KKIPSVQRKDQDOG-HZPDHXFCSA-N 340.383 1.337 0 1 EDAF CCSc1nnc(NC(=O)[C@@H]2NNC(=O)[C@@H]3CCCC[C@@H]32)s1 618014949 PCFZZLXPXWYLRE-DJLDLDEBSA-N 341.462 1.398 0 1 EDAF COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2C(=O)Cc1ccsc1 299842600 UUBXOUJGMXYGOK-BZUAXINKSA-N 338.473 1.485 0 1 EDAF COCCN1C(=O)[C@H]2C[C@@H](CN2C(=O)C2CC2)Oc2ccccc21 2356301869 HEECSZKHXHKCRR-DZGCQCFKSA-N 330.384 1.438 0 1 EDAF Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(C)CC2)cc1 101703900 RVXLBYMWQICVBU-UHFFFAOYSA-N 330.457 1.778 0 1 EDAF COc1ccc2c3c1O[C@@H]1[C@H](OC)CC(=O)[C@@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341 2356504750 DIUIDDFKJXROBP-SKNSEUCKSA-N 345.395 1.049 0 1 EDAF COC(=O)c1cccc2c1=C(O)[C@@H]1c3[nH]c4ccccc4c3CCN1C=2 2356833297 IFNZASNCFPVZSY-IBGZPJMESA-N 346.386 1.972 0 1 EDAF COc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nncs1)C2 1911572808 SXANGWAJPZUZQM-QMMMGPOBSA-N 338.175 1.360 0 1 EDAF NC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 40430013 UXTATQQIFBDWOL-UHFFFAOYSA-N 327.363 1.234 0 1 EDAF CCOC(=O)N1CCC(Nc2nc(N3CCOCC3)ncc2C)CC1 82202758 RERKFENLBOGXJF-UHFFFAOYSA-N 349.435 1.654 0 1 EDAF CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(C(=O)OC)nn2)ON1C 82149182 VCVHFVFKTVBNMG-WDEREUQCSA-N 348.296 1.423 0 1 EDAF COC(=O)C[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95599018 MTKSIYYZQLSMOR-BFHYXJOUSA-N 338.335 1.195 0 3 EDAF O=C(c1ccncn1)N1CC(Oc2ncccc2C2=CCOCC2)C1 96168903 MCTAHBZOFDKPBM-UHFFFAOYSA-N 338.367 1.579 0 1 EDAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc[nH]c23)c1 653907641 WAOIOMNKIUTNHS-UHFFFAOYSA-N 346.416 1.676 0 1 EDAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 587233219 KTQVHWDSXCLAOK-YUMQZZPRSA-N 334.380 1.802 0 1 EDAF CCOC(=O)[C@]1(/C=C/N(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429566 PVEFBAXSYIOCRR-RPZYBMHXSA-N 331.368 1.820 0 1 EDAF CCOC(=O)c1nc2c(=O)[nH]c3cc(Br)ccc3n2n1 13798618 YSKSIMDOBIUHLJ-UHFFFAOYSA-N 337.133 1.510 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(F)cc1 150338654 HQADHCKFOJNBQO-XYPYXGAPSA-N 328.343 1.961 0 1 EDAF CCCN(CCC)C(=O)C(=O)c1c(N)[nH]n(-c2ccccc2)c1=O 1616897 TUSNNKPLPFHYMI-UHFFFAOYSA-N 330.388 1.579 0 1 EDAF COc1ccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)cc1 4940938 NKFKBCXTBHYJAW-UHFFFAOYSA-N 340.445 1.631 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)Nc1ccccc1 2356288105 WEOBDGZLMXKDSC-SQNIBIBYSA-N 341.411 1.726 0 1 EDAF CCOC(=O)c1cnc2c(Br)cnn2c1NCC(=O)O 53151220 HBHDRYKRNFSKPQ-UHFFFAOYSA-N 343.137 1.165 0 1 EDAF C[C@H](CC(=O)NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O)C(=O)O 2356530341 AKUZFSWMFGYDBI-LLVKDONJSA-N 342.351 1.333 0 1 EDAF CCc1c(O)cc(C[C@H](O)c2cc(O)cc(NC(C)=O)c2)oc1=O 2356807346 WHABJYQTIGPFRG-HNNXBMFYSA-N 333.340 1.848 0 1 EDAF O[C@@H]1Cc2cc3c(cc2[C@@H]2NCc4c(ccc5c4OCO5)[C@H]12)OCO3 13385540 DBJHCHBDQALOAS-XWIAVFTESA-N 339.347 1.989 0 1 EDAF biogenic COC(=O)C1=C(N2CCC2)[C@@H]2c3ccccc3S[C@@]12C(=O)OC 40565718 YZYXKPZLHQWORG-YVEFUNNKSA-N 331.393 1.934 0 1 EDAF O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N1 95575398 QYUJNLGEANWSCR-UHFFFAOYSA-N 338.319 1.024 0 1 EDAF Cc1cc(C(=O)N2C[C@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c(C)o1 299841732 DGIPWODFCDALNT-QZTJIDSGSA-N 347.459 1.517 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc4[nH]ncc4cc3[nH]2)cc1 586929909 IIPHJPRMNYZCEM-UHFFFAOYSA-N 327.369 1.895 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587259292 BYKPDEYIHAECMY-SWLSCSKDSA-N 338.371 1.628 0 1 EDAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 586939664 QUFXWWRPJLMQDT-SECBINFHSA-N 346.416 1.679 0 1 EDAF OCc1nccc(N2CCN(c3nc4ccccc4s3)CC2)n1 13472147 GYGQDQAXWOTBQC-UHFFFAOYSA-N 327.413 1.905 0 1 EDAF CCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O 13472995 AEGGQHBFSYNDCU-UHFFFAOYSA-N 342.355 1.507 0 1 EDAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 169692932 QSMMSROGHQAUSB-YJHUZGNISA-N 329.396 1.993 0 1 EDAF CC(C)n1nc(-c2ccc3oc(=N)[nH]c3c2)c2c(CO)[nH]c(=N)nc21 1857581249 OAFADCBLSAXJBQ-UHFFFAOYSA-N 339.359 1.533 0 1 EDAF Nc1ncc(Cc2ccc(I)cc2)c(N)n1 26942294 WOEHWYREEQSPPM-UHFFFAOYSA-N 326.141 1.836 0 1 EDAF COc1c(C)c2c(c(O)c1C/C=C(\C)[C@H](O)CC(=O)O)C(=O)OC2 14653834 OGJCZLOIKMTMKF-WNPFHQFXSA-N 336.340 1.704 0 1 EDAF Cc1sc2nc3ccc(C(=O)Nc4nnn[nH]4)cn3c(=O)c2c1C 27985897 IHVIZZCOCKGFDC-UHFFFAOYSA-N 341.356 1.291 0 1 EDAF O=C1CCC[C@H](CNC(=O)c2cc(O)ccc2OCC(F)(F)F)N1 38929225 OIOMUGZSHNAEMH-SECBINFHSA-N 346.305 1.732 0 1 EDAF world O=C([C@H]1CCCO1)N1Cc2nccn2C[C@@H](COc2cccnc2)C1 96066872 OWYLOTYZTQLYNT-GDBMZVCRSA-N 342.399 1.495 0 1 EDAF Cc1nc2[nH]c([C@H]3CSCC(=O)N3)nc2cc1Br 587044153 QGQWQZNXOHIMHU-MRVPVSSYSA-N 327.207 1.933 0 1 EDAF O=C(c1ccc2nc(CC3CC3)[nH]c2c1)N1CCN(CCO)CC1 587964198 ZUDLULPXQRZAKF-UHFFFAOYSA-N 328.416 1.266 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1ccccn1)O2 587406953 GAAOYVQBSUEBNI-KRWDZBQOSA-N 346.408 1.878 0 1 EDAF COc1ccc(OC)c(NC[C@@H]2CCc3nc(N)nc(N)c3C2)c1 5853654 FKNBNLOFINZYOK-SNVBAGLBSA-N 329.404 1.875 0 1 EDAF COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO 12479657 GDDPCDCTFRRGBY-DZGCQCFKSA-N 330.384 1.552 0 3 EDAF Cn1c(Nc2cccc(-c3ccc(O)cc3)c2)cc(=O)n(O)c1=O 1857570991 PEJQTYSZESCDHT-UHFFFAOYSA-N 325.324 1.901 0 1 EDAF O=C([C@H]1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2 220107 DZDUIKWIYRLCJH-OAHLLOKOSA-N 336.432 1.676 0 3 EDAF COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2 3956194 YMIKAKTZPQTMMX-UHFFFAOYSA-N 335.379 1.928 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](CCC(=O)O)O[C@@H]21 2356334352 DXLKTUQBQNUJRU-WLGBHJCYSA-N 338.312 1.643 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@H](CN3CC(F)(F)C[C@@H]3C(=O)O)CC[C@H]2CN1 100060784 OXQXJYQSWZFDBB-RXGFPQBGSA-N 346.374 1.260 0 1 EDAF in-vitro COC(=O)C[C@@H](OC(=O)C=Cc1ccc(O)c(OC)c1)C(=O)OC 2356479070 BNOTVQGTWXPTHW-CYBMUJFWSA-N 338.312 1.062 0 1 EDAF CC(=O)c1cc(C[C@H]2CNCC[C@@H]2CC(=O)NCc2ccco2)no1 2356852692 QSNCQXRCHPNYPJ-KGLIPLIRSA-N 345.399 1.945 0 1 EDAF CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)OC 8295979 UMBXONILSDQYBW-STQMWFEESA-N 344.433 1.891 0 1 EDAF biogenic CCOC(=O)N1CCN([C@H]2CCCN(C(=O)CSC)C2)CC1 39394353 YHIPTJLXBPHFIZ-ZDUSSCGKSA-N 329.466 1.115 0 1 EDAF C=CS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@H](O)CO 72141676 DGEZBYRCWQCTCQ-JTQLQIEISA-N 340.228 1.622 0 1 EDAF CS(=O)(=O)c1ccc2ncc(C(N)=O)c(NC3CCOCC3)c2c1 40874360 RJRWPOQLLSAQFQ-UHFFFAOYSA-N 349.412 1.328 0 1 EDAF O=C(NCC(=O)N1CCCNCC1)c1csc(-c2ccccc2)n1 82072063 BEKNDTAHEBWUSF-UHFFFAOYSA-N 344.440 1.362 0 1 EDAF Oc1ccc2cc1-c1cc(ccc1O)C[C@H](O)[C@H](O)C[C@@H](O)CC2 238788822 OBZRBUWABURSJK-FASAQXTFSA-N 330.380 1.726 0 1 EDAF CC1CCN(C(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)CC1 618013532 VVFCTUKWVOESNM-GRDNDAEWSA-N 330.432 1.453 0 1 EDAF CCS(=O)(=O)N1C[C@@H](OCc2ccccn2)[C@H]2OCCC[C@H]21 299842630 WGQMPMFJBACSSE-KFWWJZLASA-N 326.418 1.180 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3[C@@H](C(=O)O)NC[C@H]31)O2 587398504 DOULPYJVHHNXRE-FGJDFPCWSA-N 330.384 1.754 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc(Cl)nc3[nH]2)CC1 586954834 PQSDIEOGVBRADZ-UHFFFAOYSA-N 329.813 1.255 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@H](O)[C@H](O)CO)N1 587827000 HTQFKCAMCXWCMG-KPQFEUGASA-N 348.212 1.268 0 1 EDAF CN(C)C(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587257110 ZQDYXYMDMTVXMP-GFCCVEGCSA-N 346.431 1.866 0 1 EDAF COC(=O)C1=Cc2cc3ccccc3nc2N([C@@H](CO)C(=O)OC)C1 1772576211 XCLKCWORXUCPKC-HNNXBMFYSA-N 342.351 1.145 0 1 EDAF CC(=O)O[C@H]1CC[C@]2(SC(=O)Cc3ccccc3)C(=O)NC(=O)[C@H]12 1772614435 YHEAIPMYCCPPFX-RVSPLBMKSA-N 347.392 1.226 0 1 EDAF CCc1cc(Nc2cc(=O)n(CCC[C@@H](O)CO)c(=O)[nH]2)ccc1C 13674920 XATIGFFAOFPKAT-OAHLLOKOSA-N 347.415 1.284 0 1 EDAF C[S@@](=O)c1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 169701210 UQJVYMXSRVVWRI-RKNYENMMSA-N 345.428 1.604 0 1 EDAF CN(C(=O)c1cn2cc(-c3cnn(C)c3)ccc2n1)[C@@H]1CCN(C#N)C1 1857589328 WJFKNKFBAOIBMX-OAHLLOKOSA-N 349.398 1.362 0 1 EDAF CC(C)Oc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)nc1 1857609322 VUEWGNVFAGRIAI-AWEZNQCLSA-N 328.416 1.988 0 1 EDAF COc1ccc2c(c1)nc1n2[C@H](CNC(=O)c2cnccn2)COC1 2356302170 NNWNHDLCSWISDL-LLVKDONJSA-N 339.355 1.336 0 1 EDAF Cn1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n(C)c3ccccc3c21 4938651 SMWXAGLOILJZBJ-GFCCVEGCSA-N 339.395 1.939 0 3 EDAF aggregator CCCS(=O)(=O)c1ccc(N2CCN(c3ccccn3)CC2)nn1 23126072 OAYKAUKWQPFVBJ-UHFFFAOYSA-N 347.444 1.382 0 1 EDAF CC(=O)Nc1ccc(S(=O)(=O)N2[C@@H]3COC(C)(C)OC[C@@H]32)cc1 26820084 IYSIMYDDLYOVGU-VMZNBEPHSA-N 340.401 1.169 0 1 EDAF N[C@@H](CC(=O)N1CCS[C@H]1C(=O)O)Cc1cc(F)c(F)cc1F 66066551 YMHAVNUJTQOHLO-OQPBUACISA-N 348.346 1.350 0 1 EDAF CC(C)(C)[S@@](=O)N1Cc2cc(CO)cc(CCO)c2[C@H]1CCO 61943304 UBLYXXDUJHCULU-CMJOXMDJSA-N 341.473 1.415 0 3 EDAF COc1cc2c(cc1O)[C@H](O)CN1CCC3=C[C@H](O)[C@H](OC)C[C@@]321 2356545027 MCEJYFLCRIAFPY-PAYONLEZSA-N 333.384 1.055 0 1 EDAF O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28864026 MCBPNBNOZSJZLM-FZKCQIBNSA-N 346.383 1.340 0 1 EDAF CC(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1 84758498 ZWGKDNRURPZVIH-UHFFFAOYSA-N 332.389 1.060 0 1 EDAF Cc1cc(=O)oc2c3c(ccc12)OC[C@@](CO)(CN1CCCC1)C3=O 49033343 CORVLFNLKHBNBQ-IBGZPJMESA-N 343.379 1.751 0 1 EDAF COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@@H]13)O2 195429851 ZVBPDJBZBVKMAA-VPWBDBDCSA-N 337.734 1.939 0 1 EDAF C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(C)C 82083898 WAEAOENDBKMTPB-SNVBAGLBSA-N 337.401 1.626 0 1 EDAF CC(C)c1cc([C@H]2CCCN2C(=O)CN2C(=O)CCNC2=O)no1 95517350 CYVQLUIVGNYWQR-GFCCVEGCSA-N 334.376 1.403 0 1 EDAF COC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C)c2)n1 145843692 FHPRHJKNEQEXFG-LLVKDONJSA-N 330.392 1.013 0 1 EDAF C[C@H]1CN(C(=O)C2CCOCC2)C[C@]12CCN(c1cccnc1)C2=O 299843482 SGAUOENCMBORJW-IFXJQAMLSA-N 343.427 1.710 0 1 EDAF COC(=O)c1nnn(-c2c(C)[nH]c3cccc(F)c23)c1C(=O)OC 587636322 WCWCUMSGQSAAHM-UHFFFAOYSA-N 332.291 1.769 0 1 EDAF Cc1csc([C@](O)(Cc2nc3cnnc(O)c3[nH]2)C(F)(F)F)n1 587093397 DIUAHQHWLCSRKY-LLVKDONJSA-N 345.306 1.816 0 1 EDAF O=S(=O)(CCc1nc2cnncc2[nH]1)c1ccc2c(c1)CCC2 586921849 GUVVOYDUYPVIGU-UHFFFAOYSA-N 328.397 1.858 0 1 EDAF CN(Cc1nc2cc(Cl)cnc2[nH]1)S(=O)(=O)c1cccnc1 586928529 DVPWBNSWOHJYET-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF Nc1ncc2c(n1)C[C@H](c1ccco1)c1cc3c(O)nc(O)nc3nc1-2 587555636 QTWSSVPNPPDBAU-ZETCQYMHSA-N 348.322 1.756 0 1 EDAF CS(=O)(=O)Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587563350 RMQXYYFULLHNAS-UHFFFAOYSA-N 331.353 1.648 0 1 EDAF O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl 25962975 QAIXHEHCPNLFRR-UHFFFAOYSA-N 327.727 1.805 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2F)[C@H]1O)C1CCCC1 2356287755 PNODSLVOBDKLBN-YESZJQIVSA-N 336.407 1.350 0 1 EDAF COCCN(Cc1sccc1C)C(=O)[C@H]1CCCN(C(N)=O)C1 65453527 FIAUUIVIZQMZRY-ZDUSSCGKSA-N 339.461 1.822 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc(N3CCC[C@H]3CO)c(F)cc2c1=O 36471930 KQQBHABNKCZFAJ-JTQLQIEISA-N 347.346 1.530 0 1 EDAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1OC[C@@]21CCCO1 220717514 DMEXFXDUGPEWQS-ROUUACIJSA-N 338.367 1.625 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(NC3CCCC3)n2)CC1 82203114 PKUPYHVCUNXKEM-UHFFFAOYSA-N 347.463 1.825 0 1 EDAF CCN1CCc2nc(OC3CCN(C4CCC4)CC3)ncc2C1=O 142584283 XSHLKKSEJYLTCE-UHFFFAOYSA-N 330.432 1.891 0 1 EDAF CCCCN1C[C@H](COc2ccc(OC)cc2)OCCS1(=O)=O 96021248 BMFDZEITEWRIPQ-MRXNPFEDSA-N 343.445 1.905 0 3 EDAF C/C(=C\C(=O)O)C[C@@H]1CC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 95618906 MUWNEQMGMLXEFO-WPCIMYCVSA-N 342.432 1.330 0 1 EDAF world CN1C(=O)[C@@]2(Cn3nncc3CO2)c2cc(Br)ccc21 473086402 HTBDNOGBVRXRNF-CYBMUJFWSA-N 335.161 1.443 0 1 EDAF Cc1cc(=Nc2nc(N3CCC(N)CC3)nc3ccsc23)[nH][nH]1 473170123 QDORBFXTDCJSLZ-UHFFFAOYSA-N 329.433 1.816 0 1 EDAF COc1cc2c3c(c1)O[C@](C)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O 587456217 TVYVZFXVMMZFQX-YPMLDQLKSA-N 346.335 1.654 0 1 EDAF O=C1Cc2c3c(n(-c4n[nH]c(-c5ccccc5F)n4)c2O1)OC(=O)C3 587946798 XGJQJJYUIVEKQW-UHFFFAOYSA-N 340.270 1.325 0 1 EDAF CCCn1c(=O)c2nn([C@@H]3CCCC[C@H]3O)nc2n(CCC)c1=O 12405691 OBZITOASJYYTLW-VXGBXAGGSA-N 335.408 1.051 0 1 EDAF Nc1nc(=O)n([C@H]2CCCS2)cc1S(=O)(=O)c1ccccc1 206996823 IVGOWQUCCNANLJ-GFCCVEGCSA-N 337.426 1.684 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@H]1O)c1ccccc1 2356327983 MOZDFHCKPLCKEJ-OKZBNKHCSA-N 344.386 1.474 0 1 EDAF O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1O 3905335 AKBSQCFRRYJKJD-IOQCUFBNSA-N 327.340 1.278 0 1 EDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)c1ccccc1 2356286972 UZZZESHBNQLBTB-WNRNVDISSA-N 347.436 1.551 0 1 EDAF CCc1c(Sc2ccccc2)n(CSCCO)c(=O)[nH]c1=O 27096818 IKAAKNQIXLDKSY-UHFFFAOYSA-N 338.454 1.933 0 1 EDAF CN1C(=O)C2=C(N[C@H](CC3CCCC3)N2)N2CC3(CCCC3)N=C12 100795200 PBUMHNKGQPUNMR-CYBMUJFWSA-N 329.448 1.711 0 1 EDAF COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C/[C@@H](C)CNC2=O 49033128 ANSZYEVHHKJKNE-MSMJPKTESA-N 333.384 1.462 0 1 EDAF CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1 95561400 CTBHEABMOKRVJO-JTQLQIEISA-N 349.416 1.313 0 1 EDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)(C)C)C(=O)[C@@H](C)OC2 96908377 XLFKAZOWPHHKPJ-YPMHNXCESA-N 337.416 1.924 0 1 EDAF c1cncc(CN2CCC[C@@]3(COCCN(c4cncnc4)C3)C2)c1 96076563 MBXQVNSJHLYCAB-LJQANCHMSA-N 339.443 1.991 0 1 EDAF CN(Cc1cccnc1)C[C@H]1OC[C@H]2CCN(C(=O)C3CC3)C[C@H]21 299843677 WHRIBZOPKILQBW-KZNAEPCWSA-N 329.444 1.787 0 1 EDAF NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CC3)CC1)C2 473110401 VUYFNAULJNANJS-UHFFFAOYSA-N 327.384 1.142 0 1 EDAF CCCN(CCC)[C@@H]1C[C@H](n2cc(C)c(O)nc2=O)O[C@H]1CO 299815068 BUYTVUNILOJUFD-HZSPNIEDSA-N 325.409 1.028 0 1 EDAF Nc1nc(O)c2nc(-c3ccnc(Br)c3Cl)[nH]c2n1 587006274 CIWUGNLSGVGTLG-UHFFFAOYSA-N 341.556 2.119 0 1 EDAF Oc1nc(O)c2cc3c(nc2n1)-c1nn(-c2ccccc2)nc1CC3 587557296 IFWNRNIXGJUVIN-UHFFFAOYSA-N 332.323 1.782 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4CN[C@@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O 587440536 OXDBQTSWQCRGNS-SZVPBYIZSA-N 343.379 1.654 0 1 EDAF O=C(O)c1cc2c(nc1O)CCc1cc3c(O)nc(O)nc3nc1-2 587556128 TUJSMEJDXIHPEA-UHFFFAOYSA-N 326.268 1.000 0 1 EDAF CC1=C(c2ccc3nc([C@@H](O)C4CCOCC4)[nH]c3c2)NNC(=O)C1 586917268 RWBURGMOWZCAJO-KRWDZBQOSA-N 342.399 1.778 0 1 EDAF O=C1CCc2cc(/C=C/C(=O)N3CCC(CCO)CC3)cnc2N1 169707508 WYKRWRKJVRDEPC-DAFODLJHSA-N 329.400 1.601 0 1 EDAF COCCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N 4198738 GMHZGZYEWXUFCW-UHFFFAOYSA-N 335.287 1.638 0 3 EDAF Cc1c(N(C)CCN)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 6520740 PFOJPSBVUTXSNR-UHFFFAOYSA-N 333.363 1.718 0 1 EDAF CNC(=O)[C@@H](c1ccccc1)N1CCC[C@@H]1C(=O)NC1CCOCC1 2356319398 DORDPHZEQYKMKJ-IAGOWNOFSA-N 345.443 1.233 0 1 EDAF Cc1nc2ccccn2c1[C@@H](C)SCC/N=c1/c(O)c(O)c1=N 26290500 LBTNFYDBOKWHDX-XGENNJNSSA-N 330.413 1.804 0 1 EDAF CNc1ccccc1C(=O)N[C@@H]1[C@@H](O)C[C@@H]2[C@@H](O)CCCN2C1(C)C 26575043 SCHBXDCDELAHIX-LTIDMASMSA-N 347.459 1.195 0 1 EDAF CCc1nc(NC[C@H]2CCCN(C(=O)C3CC3)C2)c2cnn(C)c2n1 72418822 LCYZGNMNJLNKGT-GFCCVEGCSA-N 342.447 1.986 0 1 EDAF CCOC(=O)CCN1C(=O)[C@H]2[C@H]3c4ccccc4[C@H]([C@@H]2C1=O)N3N=O 195410607 JWMWIJRNSVXAAK-KBUPBQIOSA-N 343.339 1.334 0 1 EDAF Cc1nc(CO[C@H]2CN(C(=O)c3ccc[nH]3)[C@@H]3COC[C@@H]32)cs1 96185091 FCVGSQXBAYFFKG-CFVMTHIKSA-N 333.413 1.836 0 1 EDAF COC[C@@H]1CCCN1c1ccc2c(c1)O[C@@H]1CCN(C1)S2(=O)=O 96019191 ZBDYLQZAZYRFBD-UONOGXRCSA-N 338.429 1.457 0 3 EDAF COC(=O)C1=C(C)Oc2ccc(OC)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC 299829094 HOXPOZMALZBQEB-GOEBONIOSA-N 348.351 1.996 0 1 EDAF Cc1ccc(S(=O)(=O)n2cnc3c(NC4CC4)ncnc32)cc1 299822386 NSDVQXLGSYEQOZ-UHFFFAOYSA-N 329.385 1.946 0 1 EDAF Cc1cnc(C(=O)NN2C(=O)CS[C@H]2c2ccc(O)cc2)cn1 653918458 BJTDVQCSCHFGSW-HNNXBMFYSA-N 330.369 1.410 0 1 EDAF Nc1ccc(C(=O)CCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587251653 LCJFCSANHDTNKC-UHFFFAOYSA-N 333.355 1.936 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(CO)c3)[nH]c12 586895448 HQXLTWDIDAPCDS-UHFFFAOYSA-N 331.397 1.973 0 1 EDAF O[C@H]1Cc2cc3c(cc2[C@H]2NCc4c(ccc5c4OCO5)[C@@H]12)OCO3 14923008 DBJHCHBDQALOAS-DOPJRALCSA-N 339.347 1.989 0 1 EDAF CCCCCN(C(=O)NC(=O)Nc1nncs1)S(C)(=O)=O 3191016 IXEFOJBMWPYAEQ-UHFFFAOYSA-N 335.411 1.231 0 3 EDAF CCCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccc(OC)cc1 2356290382 RDPCXAQAYLSLGI-CVEARBPZSA-N 333.432 1.473 0 1 EDAF COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 102051891 USZAQIGSUPUNKI-UHFFFAOYSA-N 339.351 1.354 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)COc2ccccc2)C1 61926042 ZLDMEKUOLDMSJF-SFHVURJKSA-N 334.416 1.457 0 3 EDAF CCOC(=O)c1c(N2CCN(C)CC2)c2cccnc2n(CC)c1=O 26377277 BBZITJBEBXXBFF-UHFFFAOYSA-N 344.415 1.345 0 1 EDAF COc1ncc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1 64540447 SIVDPZUZLRJEIE-UHFFFAOYSA-N 327.348 1.124 0 1 EDAF COC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177613 ABSXSBIPMOKZJJ-HZSPNIEDSA-N 329.356 1.257 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N(C)CC(=O)OCCN(C)C)co1 82074048 QDAVBKROUZPYEJ-UHFFFAOYSA-N 345.399 1.827 0 1 EDAF CC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1 25427392 OLMHKEURYQJLTO-QZWWFDLISA-N 334.420 1.244 0 1 EDAF biogenic CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(CO)nn3)[C@@H]2CC1 299815545 GPACYGPCQUVRPT-YXISZKLHSA-N 347.415 1.606 0 1 EDAF O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1 653706036 RWGZMCSOYLKGIV-UHFFFAOYSA-N 325.416 1.419 0 1 EDAF COC(=O)[C@H]1CC(OC)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440229 BLKTVVJAUYFQJD-VFVRVIDISA-N 330.336 1.905 0 1 EDAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cncnc2[nH]1 587202679 KLQJHRXMHPZNDU-NSHDSACASA-N 341.327 1.795 0 1 EDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)C2 587615116 WAIYSKVQOQWJSI-YOEHRIQHSA-N 346.360 1.911 0 1 EDAF O=C1C[C@]2(CC3(CC3)N1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963234519 QPGCGRZZQANHNU-DNVCBOLYSA-N 337.379 1.472 0 1 EDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2[nH]nc3ncc(F)cc23)N1 962917246 FKBHAPUECMXOOE-QWHCGFSZSA-N 330.294 1.924 0 1 EDAF Cc1cccc2c1c(=O)n(CC(=O)NC(C)(C)C)c(=O)n2CC1CC1 1772598318 FBKYOQHMVPMILV-UHFFFAOYSA-N 343.427 1.796 0 1 EDAF O=c1c2c(nc(O)n1O)S[C@H]1CN(Cc3ccccc3)CC[C@@H]21 1857536961 YWQBEMXVRQTNOY-NEPJUHHUSA-N 331.397 1.650 0 1 EDAF CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 224717 MDZLOXIZTBGBQW-GANFFNEQSA-N 338.363 1.635 0 1 EDAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1)c1ccccc1 2356300568 QGUYIDFZAIJSHF-GUDVDZBRSA-N 343.471 1.459 0 1 EDAF Cn1ccnc1[C@@H]1Nc2cccc3c(=O)[nH]nc(c23)[C@@H]1c1nccn1C 118617412 OVSNPTZKZPHLSC-DZGCQCFKSA-N 347.382 1.689 0 1 EDAF O=C(c1cncc(N2C[C@@H]3CNC[C@@H]3C2)c1)N1CCc2ccccc2C1 73158462 JWKDBRKIWJOAOQ-KDURUIRLSA-N 348.450 1.936 0 1 EDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@H]1C[C@](C)(O)[C@H](O)C[C@H]1C2=O 84758395 HXASFWLBCSXPEV-HCAPWNQLSA-N 338.356 1.128 0 1 EDAF CC(C)OCc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO 84652300 MHYAFWPQDNRHAQ-UHFFFAOYSA-N 337.372 1.160 0 1 EDAF CC(C)n1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](C)CN2 82224530 SJTOGPCBMCXKMR-SNVBAGLBSA-N 329.360 1.225 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2NNC(=S)N2)N1 587842484 FPNOUKQPZALPPC-WIHYOSRFSA-N 345.241 1.472 0 1 EDAF O=C(c1ccc2nc(C3=CCCC3)[nH]c2c1)N1CCN(CCO)CC1 586882702 AFLWVKVGAKYLDI-UHFFFAOYSA-N 340.427 1.880 0 1 EDAF CC(C)(CO)[C@@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586902039 WOIFNAJKUYLUPY-LBPRGKRZSA-N 343.387 1.674 0 1 EDAF COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)NCCc1cc(Cl)ccc13)N2 963377844 DSIPATHNDAGIQN-COXVUDFISA-N 336.819 1.375 0 1 EDAF O=C1C[C@@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccco2)C1 5822420 LTUSPZGBSKQRAC-QWRGUYRKSA-N 342.307 1.455 0 1 EDAF CC[C@@H](C)n1c(O)c(/C=N/CCN2CCOCC2)c(=O)[nH]c1=S 5884456 OPTYIAFJJVLXPF-HPUUJOOBSA-N 340.449 1.334 0 1 EDAF CC(C)(c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)O)C3)[C@H](O)CO 13360905 YDHWYNJNVVWLTG-HZPDHXFCSA-N 348.395 1.498 0 1 EDAF biogenic CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](C2CC2)[C@@H]1CCCO 13656740 RODGJAMFYYLOQA-MPGHIAIKSA-N 339.432 1.537 0 3 EDAF CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O 14976329 APSVZFVFSGXPEC-GJZGRUSLSA-N 331.372 1.380 0 1 EDAF CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCOC)c2n1 4238602 OHHDIZQQOHJVMZ-UHFFFAOYSA-N 325.372 1.932 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc2nccnc2c1 2485352 GPGPYGOXHDTQPZ-BRTARUFTSA-N 348.362 1.375 0 1 EDAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@@H]1C(=O)NC1CCOCC1 2356319400 DORDPHZEQYKMKJ-SJORKVTESA-N 345.443 1.233 0 1 EDAF CSCC[C@H](N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O 58631502 NRAOUAPLRQEFMH-OEMOTLHWSA-N 349.412 1.139 0 1 EDAF in-vivo CNC(=O)[C@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC(C)(C)C 2356298984 OINNRSOCHLZRFF-HOTGVXAUSA-N 347.459 1.861 0 1 EDAF CCOC(=O)C1=CNS(=O)(=O)N[C@H]1c1ccc2ccccc2c1 61958928 ZRTXDMXYZSKOPY-HNNXBMFYSA-N 332.381 1.766 0 3 EDAF CC1(C)C[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CC[C@@]2(COS(N)(=O)=O)C1 28764934 JSMBFJNRTGVQSI-OXIQGZBJSA-N 333.450 1.943 0 1 EDAF COc1ccc(Cl)cc1-c1cc(NC(=O)[C@H]2CNC(=O)N2)[nH]n1 89466091 MOUZQOISBDKCEK-SNVBAGLBSA-N 335.751 1.359 0 1 EDAF C[C@H]1Cn2c(c(NCC3CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207272 WIMBQIYWVRUWBU-NSHDSACASA-N 344.390 1.833 0 1 EDAF CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@@H](CN4CCOCC4)C(=O)O[C@@H]2[C@H]13 621431311 WZRAIPYAECTCGI-ANPSJLJUSA-N 333.428 1.764 0 1 EDAF NS(=O)(=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586905832 DMEGZYAIQGTQIQ-ZSOIEALJSA-N 341.348 1.879 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN=CNC2=O)N1 587794345 MMNJIIMWKUNUNT-FUXBKTLASA-N 326.169 1.476 0 1 EDAF C[C@]1(c2nonc2N)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977969 PWODVNADJZKCJC-UHLUBPPHSA-N 344.705 1.446 0 1 EDAF CN1CCc2cn(C)nc2[C@@]1(CS(C)(=O)=O)c1cccc(F)c1 963953684 CHCOCEZZBPBHSQ-MRXNPFEDSA-N 337.420 1.335 0 1 EDAF CCCCNc1nc(N)nc2c1CN(C(=O)c1cnccn1)CC2 205568142 NXGGZKDACOPVOD-UHFFFAOYSA-N 327.392 1.259 0 1 EDAF COc1ccc([C@H]2CCN(C(=O)C(N)=O)C2)cc1OC1CCCC1 13741093 CRNUKFLSKKAMRQ-ZDUSSCGKSA-N 332.400 1.818 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@](O)(Cc1ccc(O)cc1)CO2 14811118 HQTGCJVRBBDQDB-SFHVURJKSA-N 330.336 1.964 0 1 EDAF biogenic O=C(Cn1cc(CSc2ccccc2)nn1)N[C@H]1CCOC1=O 205251151 LWKWQNROWTVDJW-ZDUSSCGKSA-N 332.385 1.002 0 1 EDAF Cc1cn2cc(NC(=O)c3ccc(N4CCNCC4)cc3)ncc2n1 584591932 DATZOOGTKZQOOH-UHFFFAOYSA-N 336.399 1.700 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@@H]1[C@@H](CCN(C)[C@@H]1O)O3 2356379679 FLCAOVPOFIIXIN-OVWKYPIYSA-N 331.324 1.021 0 1 EDAF O=C(NC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1)C1CCCC1 2356319138 FXTJNVNHALKPSO-VQFNDLOPSA-N 334.416 1.269 0 1 EDAF O=c1cnc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 4238509 BPNRRPXFBORMOG-UHFFFAOYSA-N 341.346 1.211 0 1 EDAF C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CCN1 103284840 FSORMWCIMHGLGA-NSHDSACASA-N 327.384 1.833 0 1 EDAF CCN1CCN(C(=O)[C@@H](C)N2C(=O)COc3ccc(C)cc32)CC1 20136442 QNDUGQKIDACRQB-CQSZACIVSA-N 331.416 1.273 0 1 EDAF O[C@@H]1[C@H](NCC2CCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356431814 GOIBZOVOWXBGCI-QMIVOQANSA-N 327.812 1.342 0 1 EDAF COc1cc2c(cc1OC)[C]1C=c3ccc4c(c3=CN1CC2)OCO4 2356853169 XXMJRBRPNZVNJR-UHFFFAOYSA-N 336.367 1.403 0 1 EDAF O=C(NCCNC[C@H](O)c1ccc(O)c(CO)c1)Nc1ccccc1 26966290 WVBXRQOCXYTPQU-KRWDZBQOSA-N 345.399 1.329 0 1 EDAF COc1c(OC)c(C(C)=O)c(OC)c2c1OC(C)(C)[C@H](O)[C@H]2O 13307062 WMLIPQJZXSWGME-ZUZCIYMTSA-N 326.345 1.480 0 1 EDAF biogenic CN(C)CCN(C[C@@H]1CCCO1)S(=O)(=O)NCc1ccccc1 71753879 NJQMZAORYXMONX-INIZCTEOSA-N 341.477 1.064 0 1 EDAF COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1OC(F)(F)F 45254183 XCWKDVOQWGVPER-LLVKDONJSA-N 334.294 1.353 0 1 EDAF CN1C(=O)[C@H](Cc2c(O)cccc2O)NC(=O)[C@@H]1Cc1ccccc1 14584986 WAQWPKZDXPFASC-GJZGRUSLSA-N 340.379 1.208 0 1 EDAF biogenic CC(C)CC(=O)NC(=O)c1c[nH]c([C@H](O)c2ccccc2)cc1=O 224296199 RTBJNIQHGYLJIR-QGZVFWFLSA-N 328.368 1.759 0 1 EDAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3cc(C(F)(F)F)ccc32)O1 199354465 WPEUPCVORYFZSH-YXCITZCRSA-N 334.290 1.282 0 3 EDAF Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)o1 143414485 XKNAXMSBMFLLEO-UHFFFAOYSA-N 333.311 1.924 0 1 EDAF NC1=Nn2c(CCC(=O)c3nc4ccccc4[nH]3)nnc2SC1 95587836 NYDHANSVEAKZAN-UHFFFAOYSA-N 327.373 1.196 0 1 EDAF CN(C)C(=O)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1 95574933 ZDAWNHDTCUIZSA-UHFFFAOYSA-N 341.415 1.627 0 1 EDAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCOCC3)O2)CC1 299838305 UNSHPSDZXKDZDW-MRXNPFEDSA-N 348.443 1.739 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 587232095 SYFJNYCKRZYEIE-VXGBXAGGSA-N 344.415 1.698 0 1 EDAF CC(C)Oc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1Br 586890070 NFCVFRLWXWVRSH-JQWIXIFHSA-N 345.193 1.499 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)O)(C(=O)O)N1 587825415 DDJVCFGFASAXQO-DAZKTRTLSA-N 346.152 1.877 0 1 EDAF NCc1ccnc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)c1 1772608812 HVUVKENGXLZGMD-GJZGRUSLSA-N 331.347 1.487 0 1 EDAF CC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 167376786 WJMWEDMHIXNQSH-UHFFFAOYSA-N 330.369 1.836 0 1 EDAF CCCC(=O)OCSc1ccccc1C(=O)NCCNC(C)=O 1857615103 XEFQNVMDLGOVMF-UHFFFAOYSA-N 338.429 1.945 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCC(=O)N1CCc2ccccc21 224769 KJKWEGCZPLURTC-PURYLZLUSA-N 336.391 1.773 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1cnccn1)COC3 2356316223 NAUHUCXNZHUKFN-LLVKDONJSA-N 339.355 1.336 0 1 EDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@@H]1C[C@](C)(O)[C@H](O)C[C@H]1C2=O 2356394866 HXASFWLBCSXPEV-UFICZTCPSA-N 338.356 1.128 0 1 EDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C(C)=O 100649824 OHUOYIUXXBLSTC-FPCVCCKLSA-N 331.368 1.784 0 1 EDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@@H]3O 3978346 QAHZAHIPKNLGAS-OOFAAZBHSA-N 331.368 1.195 0 1 EDAF biogenic,in-vitro CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)Cc1ccccc1 13307080 QYCOUYBBIYYCBB-RTBURBONSA-N 340.423 1.454 0 1 EDAF biogenic O[C@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)[C@@H](O)[C@H]1O 40753840 YNNCSTZOAWTUPJ-HCXYKTFWSA-N 327.380 1.590 0 1 EDAF COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C/[C@@H](C)COC2=O 49051238 DDZJOOVUOBYEKR-MSMJPKTESA-N 334.368 1.889 0 1 EDAF CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95908209 UDNDOFJZCBESNN-HRCADAONSA-N 340.464 1.508 0 1 EDAF CCNC(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2[nH]1 95601106 WVIWUHLVLQIFEV-UHFFFAOYSA-N 330.392 1.092 0 1 EDAF CC(=O)Nc1nc(C)c(S(=O)(=O)NCCc2ccccn2)s1 299849845 DUSWZBHVFVTMTR-UHFFFAOYSA-N 340.430 1.326 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@H](O)[C@H](O)CO)N1 587827539 JZUNZDFWRUOHJW-XSELYSSBSA-N 348.212 1.268 0 1 EDAF COC(=O)c1cc2[nH]c(CNC(=O)c3cscn3)nc2cc1OC 587028220 MLPXOGNMGJLGNZ-UHFFFAOYSA-N 346.368 1.745 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(C)ccnc2[nH]1 586930151 NAJTVNMGHQFQFA-UHFFFAOYSA-N 332.385 1.801 0 1 EDAF COc1cc([C@@H]2CC(=O)CC(=O)[C@@H]2n2cncn2)cc(OC)c1OC 958006913 IOXPIUJJSICLPH-BLLLJJGKSA-N 345.355 1.561 0 1 EDAF COC(=O)[C@]1(CC(=O)C2CC2)NCCc2ccc(C(=O)N(C)C)cc21 962929140 GYQVPEDDGRTDOF-LJQANCHMSA-N 344.411 1.272 0 1 EDAF Cc1c(F)ccc2c1[C@H]([C@H](O)[C@H]1OC(C)(C)O[C@H]1CO)NCC2 962150213 XVJPRQDWSIADNS-UKMLZYKCSA-N 325.380 1.194 0 1 EDAF COc1ccc(CC2(CO)CCN(S(=O)(=O)N(C)C)CC2)cc1 12049798 HZYMCZJVIVXSBD-UHFFFAOYSA-N 342.461 1.119 0 3 EDAF Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 169299414 JRDUHJWDRYKTQG-HMQJSBQHSA-N 329.352 1.674 0 1 EDAF CN1CCC(N(C)CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 3310831 XQSOOXNWBUVILS-UHFFFAOYSA-N 341.358 1.973 0 3 EDAF CC(=O)N[C@H]1C(=O)Nc2ccccc2S(=O)(=O)[C@@H]1c1ccccc1 85030 XTDCCIMOTNQXOI-HZPDHXFCSA-N 344.392 1.658 0 1 EDAF COc1ccc(-n2c(=O)cc(N3C[C@@H](C)O[C@H](C)C3)[nH]c2=O)cc1 252533 NWYPADYNQDUUSI-VXGBXAGGSA-N 331.372 1.148 0 3 EDAF C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@]2(C)[C@@H]13 2356332811 JQEZXXRPUSQBOK-HDPVOSHJSA-N 334.368 1.210 0 1 EDAF Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CN[C@@H](CO)C1 27981740 SKYAUASQUBDEOI-VXGBXAGGSA-N 325.372 1.281 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC2CCC(F)(F)CC2)[C@H]1O 2356542997 IUBJWACNLSXOSV-FQKPHLNHSA-N 343.374 1.385 0 1 EDAF CC(=O)Nc1ccc2c(c1)nc1n2[C@H](CNC2CCOCC2)COC1 2356651633 UWSBSSXBGFXVFH-OAHLLOKOSA-N 344.415 1.835 0 1 EDAF CCN(C)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1 34717892 ZYPUOIATTIOHKL-UHFFFAOYSA-N 333.504 1.351 0 1 EDAF COc1cc(Cc2cnc3nc(=N)[nH]c(N)c3n2)cc(OC)c1OC 1911575895 OBBYPQQRVJZBSN-UHFFFAOYSA-N 342.359 1.031 0 1 EDAF CN(c1ccc([N+](=O)[O-])cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149040759 LXYSXLSJNBMCFE-GFCCVEGCSA-N 339.359 1.976 0 1 EDAF COc1ccc(-c2cn(CC[C@H]3CC[C@@H](N)[C@H](CO)O3)nn2)cc1 95676042 QGKSTFQSSSITBY-INMHGKMJSA-N 332.404 1.211 0 1 EDAF O=c1[nH]c(-c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)cs1 299865100 NEGOGIBZFLFGTG-JTQLQIEISA-N 326.399 1.171 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2csc(-c3c[nH]nc3N)n2)cc1 587924174 JVDLUXFKERXZFQ-UHFFFAOYSA-N 335.414 2.154 0 1 EDAF OC[C@@H](O)[C@@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586889306 KIVYSAKOVJNPFK-VXNVDRBHSA-N 326.658 1.502 0 1 EDAF CSC[C@@H](NC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)O 15955467 QFQWYDMBBZJDGO-LLVKDONJSA-N 337.353 1.104 0 1 EDAF biogenic CNc1nn2c(C)cc(CN)nc2c1S(=O)(=O)c1ccc(F)cc1 169699844 LIPUSJUGQVTLNH-UHFFFAOYSA-N 349.391 1.510 0 1 EDAF CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 3376520 FQISIJSJTHULAC-UHFFFAOYSA-N 328.415 1.961 0 3 EDAF CCOC(=O)N1CCC(NCCNC(=O)c2cccc(OC)c2)CC1 6955446 WSJRIQQJGRDSQK-UHFFFAOYSA-N 349.431 1.636 0 1 EDAF CCOC(=O)[C@]1([C@@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)ON21 26486645 XTCJLZLPSSEVIZ-FPVYWFORSA-N 331.368 1.991 0 1 EDAF CN1CCN(c2cc3c4c(c2)c(=O)c(C(=O)O)cn4CCS3)CC1 27525433 WBECOYWSSJAXJO-UHFFFAOYSA-N 345.424 1.557 0 1 EDAF CC(=O)O[C@H]1C=C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 27430913 JJGYGPZNTOPXGV-QVAFBQAKSA-N 327.380 1.769 0 1 EDAF C[C@@]12CC[C@H](CSc3nnn[nH]3)C[C@]1(C)C[C@@H](C(=O)O)NC2 29224206 XTTJVGFNQFHWPI-TXFQPVFDSA-N 325.438 1.551 0 1 EDAF OC1=c2cc3c(cc2=C[C]2c4cc5c(cc4CCN21)OCO5)OCO3 2356844817 RHPLOSGBCAOSRY-UHFFFAOYSA-N 336.323 1.000 0 1 EDAF CC[C@H](C)c1nc(OC)c([C@H](O)c2ccc(O)cc2)n(OC)c1=O 14696029 MWAGOLSZSGXJKX-ZUZCIYMTSA-N 334.372 1.611 0 1 EDAF biogenic COc1c(OC)c(C(C)=O)c(OC)c2c1OC(C)(C)[C@@H](O)[C@H]2O 13307064 WMLIPQJZXSWGME-BONVTDFDSA-N 326.345 1.480 0 1 EDAF biogenic O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1 49109805 WURORWMCWDGYBQ-UHFFFAOYSA-N 336.355 1.810 0 1 EDAF CC(C)CCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1 45353131 JRRNWGIEXOGNTH-NEPJUHHUSA-N 343.405 1.613 0 1 EDAF O=C(NCCO)c1c(N2CCCC2)cc(-c2ccc(F)cc2)oc1=O 84740153 QXFFMIFZCUQHRC-UHFFFAOYSA-N 346.358 1.768 0 1 EDAF CC(C)[C@@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1 84654256 BKGOJJMSFNDNJN-HNNXBMFYSA-N 325.416 1.724 0 1 EDAF COCCCNC(=O)[C@@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 21161017 ZDILUDXOCRQYNR-FRIZHTMISA-N 343.427 1.471 0 1 EDAF biogenic OCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1 653685374 ZWRMTBOAQRYOTB-UHFFFAOYSA-N 341.415 1.711 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C(N)=O)c2[nH]1 587226432 ZGRYRXIGLVUPIU-LLVKDONJSA-N 338.367 1.746 0 1 EDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586963253 YYNSXOFBIZHHKI-VKHMYHEASA-N 338.784 1.302 0 1 EDAF COCCCNC(=O)c1cc([C@]2(C)NCCc3ccc(O)cc32)c[nH]1 963329720 RRDMKKIRDOTYHU-IBGZPJMESA-N 343.427 1.896 0 1 EDAF Cc1ccccc1CN1CCN(CC(=O)NCc2ccccn2)C1=O 428376 ZCYJUPFXDZJARG-UHFFFAOYSA-N 338.411 1.944 0 3 EDAF Nc1[nH]c(=NCc2cnccn2)nc2sc(-c3ccco3)nc12 1857629610 NHUDWRIFKGAOEZ-UHFFFAOYSA-N 325.357 1.753 0 1 EDAF CC[C@@H](CN1C=CN(C)C1=CN=O)NS(=O)(=O)C(F)(F)F 1857562469 FQUBFDFXMMWURB-QMMMGPOBSA-N 328.316 1.488 0 1 EDAF CC(=O)[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NCCC(C)C 26984560 USRSDLOUCZONOA-KBMXLJTQSA-N 342.480 1.656 0 1 EDAF CCN(CC)CCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 27859209 UPDCHVMBRJMYHP-UHFFFAOYSA-N 327.450 1.154 0 1 EDAF C[C@]1(c2cccc(NC(=O)c3ccc(O)nn3)c2)COCC(N)=N1 113658424 HERLEGFVQLSJDB-MRXNPFEDSA-N 327.344 1.037 0 1 EDAF CC(=O)O[C@H]1[C@H]2CC(=O)[C@]34CCCN(CCC[C@]23C(=O)C[C@H]1C)C4 2356553060 MHLRCIPNSYRBQZ-YNCJITKKSA-N 333.428 1.978 0 1 EDAF CNCCN(C)Cc1nnnn1-c1ccc(OCC(F)(F)F)cc1 1911578406 XNKLHGAWWMPROF-UHFFFAOYSA-N 344.341 1.255 0 1 EDAF Cc1cnc(C)n2nc(CCc3nc(N4CCC[C@H]4C)nn3C)nc12 210590121 IDUJZUCJVUEIDD-GFCCVEGCSA-N 340.435 1.644 0 1 EDAF C=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1ccccc1 40429050 HJHSNYKZLYKKSJ-QRTARXTBSA-N 349.408 1.593 0 1 EDAF C[C@H](N)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)NCc1ccccc1 45245526 SIYXPKOKDNSUFD-CMPLNLGQSA-N 344.440 1.775 0 1 EDAF CN(C)c1ncccc1-c1nc2cc(S(=O)(=O)N(C)C)ccc2[nH]1 587195579 JJHWRMTUKMPDFI-UHFFFAOYSA-N 345.428 1.941 0 1 EDAF COc1cc2c3c(c1)OC1(CCN(CC(=O)N(C)C)CC1)[C@@H](C2)C3=O 587435621 HCJPJUVFNIBMAP-AWEZNQCLSA-N 344.411 1.365 0 1 EDAF O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)Nc1ccccc1 11422351 XQMWTSLQAIUCEU-MRXNPFEDSA-N 345.399 1.543 0 1 EDAF CC[C@H](C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 13743506 QSYHNDCZGFNRHJ-ZDUSSCGKSA-N 348.399 1.271 0 1 EDAF CCOC(=O)CCCn1cc(CN)c2cc(OC)c(OC)cc2c1=O 13800923 GYBCBOHESZEEPM-UHFFFAOYSA-N 348.399 1.821 0 1 EDAF CC(C)=CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3 1857762905 JDAXIWBYOWTFLG-UHFFFAOYSA-N 326.400 1.837 0 1 EDAF CCOC(=O)N1CCC(/N=c2/c(-c3ccccc3)c(O)c2=O)CC1 101718324 PGLDMVWJXPSIML-CYVLTUHYSA-N 328.368 1.817 0 1 EDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@@H]1O 27330108 RUGMUNCUMXMEDQ-SOUVJXGZSA-N 332.404 1.817 0 1 EDAF CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO 29570520 GIUQDKGIEHCREO-INIZCTEOSA-N 347.415 1.570 0 1 EDAF N[C@H](CCC1=CN2[C@H](C(=O)O)CCC[C@H]2[C@@H]2CCCN=C12)C(=O)O 2356564480 QLEZIMRJCGVZAZ-CRWXNKLISA-N 335.404 1.235 0 1 EDAF CO[C@@H]1C=C(C)C[C@H](OC(C)=O)[C@@]23O[C@H](O)[C@@H]([C@@H]1O)[C@H]2CC3(C)C 2356744258 PCHMZVVQOYLBCH-DHMVHTBWSA-N 340.416 1.394 0 1 EDAF CN(C)[C]1C=CC(c2noc([C@@H]3CCCN3C3CCOCC3)n2)=CN1 2356839101 SHSOCYBPURPRLQ-HNNXBMFYSA-N 344.439 1.937 0 1 EDAF CCCCOc1cccc2cc(C(=O)NN3CCOCC3)c(=O)oc12 211044046 OSDICWRKBMVADH-UHFFFAOYSA-N 346.383 1.949 0 1 EDAF C[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 36384083 OOCQXOJFFJJXLF-BLUODKFWSA-N 326.356 1.356 0 1 EDAF COc1cccc(-c2nc3c(O)nc(NC(C)=O)nc3[nH]2)c1OC 299855249 AUKQIOXDNIJPDU-UHFFFAOYSA-N 329.316 1.701 0 1 EDAF COc1ccc2c(OC)ccc(C(=O)O[C@@H](C(N)=O)[C@@]3(C)CO3)c2c1 473117382 ZDFVSJQZRZZOJD-MAUKXSAKSA-N 345.351 1.657 0 1 EDAF Cc1ccc(S(=O)(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587562495 CIGAHFDRWVKBRG-UHFFFAOYSA-N 331.353 1.718 0 1 EDAF O=C(O)COCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587562745 DSVNGKQRHGPPPS-UHFFFAOYSA-N 338.263 1.458 0 1 EDAF CCNC(=O)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587230454 KMGDPPVEUBCBKR-UHFFFAOYSA-N 349.334 1.925 0 1 EDAF COC(=O)[C@@H]1CC(=O)C=C(OC)[C@]12Oc1cc(C)cc(O)c1C2=O 15200237 PFEHFUJOCNGJHU-DYZYQPBXSA-N 332.308 1.307 0 1 EDAF biogenic COc1cc2c(c(OC)c1O)CN1C[C@H](O)[C@]23CC[C@H](OC)C[C@@H]13 15267939 RRUFHULZICOXGJ-KZRPXEQKSA-N 335.400 1.405 0 1 EDAF Cc1ccc(Nc2nc(N[C@H]3CCOC[C@H]3N)ncc2C(N)=O)cc1 206307076 KBPYMFSSFLOJPH-KGLIPLIRSA-N 342.403 1.156 0 1 EDAF in-vitro C[C@H](O)CNC[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857556261 XIBYNXAWOGGRDR-ZCUQEGMYSA-N 325.449 1.322 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@H](O)[C@@H](C)C3=O 2356323458 LFJLFBLBXBXDBL-LPZJHFSOSA-N 340.331 1.839 0 1 EDAF NS(=O)(=O)c1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1 7045306 PXBJMZQLELJETO-UHFFFAOYSA-N 333.394 1.696 0 1 EDAF COc1cc(N)ccc1C(=O)NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 101793878 MUQSZUYXQYVQQJ-CHWSQXEVSA-N 332.404 1.342 0 1 EDAF C[C@H](NC(=O)CC/N=c1/c(N2CCCC2)c(O)c1=O)c1ccccc1 103535139 CKFJNSMEADXNKE-BPHPCYGNSA-N 341.411 1.396 0 1 EDAF COC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O 2356296021 ZSYCJFZCIJNTNO-DOERSZECSA-N 335.322 1.432 0 1 EDAF CCCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc(-n2cncn2)cc1 61931007 NOZUROCJWIDRQS-QGZVFWFLSA-N 327.388 1.997 0 3 EDAF CCN(CC)CCSc1nncc(-c2cnnc(SC)n2)n1 64548788 KPQPWCFHRPRACG-UHFFFAOYSA-N 337.478 1.879 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](C)OC(=O)CC[C@H](OC(C)=O)[C@@H]1O 2356728522 MAWJKQOOBBFFLI-VFFTVRQLSA-N 326.345 1.049 0 1 EDAF CN1C[C@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccccc2)no1 2356825915 HGHIYANXXFHMER-OLZOCXBDSA-N 344.371 1.463 0 1 EDAF CC(=O)N1CCN([C@@H](c2ccccc2)c2nnnn2C(C)(C)C)CC1 199216407 WFOLTSYOQNMDHB-INIZCTEOSA-N 342.447 1.682 0 3 EDAF NCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085344 LHUJKSQWPYBJEM-LLVKDONJSA-N 335.385 1.510 0 1 EDAF Cc1ccc(N2CCN(CCCn3nc(C)cc(N)c3=O)CC2)cc1 45285792 MFYPVUDVNODMKQ-UHFFFAOYSA-N 341.459 1.655 0 1 EDAF COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cccc(C)n3)C2)C1 96202386 KOCIOBHGMCLYIS-BEFAXECRSA-N 347.459 1.447 0 1 EDAF CCN(CC)C[C@@H](O)Cn1ccc2c(c1=O)C(=O)OC21CCCCC1 96909506 OARJKMMPUWOVDI-CQSZACIVSA-N 348.443 1.881 0 1 EDAF CC(=O)O[C@H]1CC[C@H]2N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@@H]1O 238731355 SYGLXKHSDQIUFZ-LIRZEXBASA-N 331.368 1.327 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(N)ncnc3[nH]2)cc1 586942036 ZPCQMDHHRYRQAH-SREVYHEPSA-N 344.400 1.334 0 1 EDAF N=c1[nH]cc2nc([C@H](N)Cc3cccc(Br)c3)nc-2[nH]1 586985045 XBSASGLNCLPOHV-SECBINFHSA-N 333.193 1.722 0 1 EDAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccccn1 587556585 WUFLATDUMKLYAQ-UHFFFAOYSA-N 326.312 1.604 0 1 EDAF CN1C(=O)C[C@H]2CN[C@]3(C(=O)N(CO)c4ccccc43)c3cccc1c32 963033804 UVZVKFMSTGFEID-YUNKPMOVSA-N 349.390 1.280 0 1 EDAF COc1cc(O)c2c(c1)O[C@H](c1cc(OC)ccc1O)[C@H](O)C2=O 14643311 IDHBLUADTOWECE-IAGOWNOFSA-N 332.308 1.792 0 1 EDAF endogenous,in-man NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2)cc1 8604 GHHGHECKSJIOSV-UHFFFAOYSA-N 334.328 1.884 0 1 EDAF C[C@H](C(=O)NCNC(=O)c1ccccc1)C(=O)Nc1ccccc1 6442566 OWHKWSDQTKMLLS-CYBMUJFWSA-N 325.368 1.765 0 1 EDAF O=C(Nc1ccccc1-c1nnn[nH]1)c1ccc(-c2nnn[nH]2)cc1 27189790 JAXNPEKETGXPKV-UHFFFAOYSA-N 333.315 1.299 0 1 EDAF Cc1ncc(C(=O)NC[C@@H]2CCN(Cc3cc(C)[nH]n3)C2)c(C)n1 67974170 DXIFSEIWRCZOCI-AWEZNQCLSA-N 328.420 1.377 0 1 EDAF Cc1cc(NC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)no1 21529627 CPGLOBFPBZFQMO-UHFFFAOYSA-N 342.359 1.255 0 1 EDAF O=C(O)[C@@H]1CSc2c(C3CC3)c(CN3CCOCC3)cc(=O)n21 71295773 OCGNVCVTDYPBEK-LBPRGKRZSA-N 336.413 1.289 0 1 EDAF CCOc1ccc(OCCCON2C(=N)NC(=N)NC2(C)C)cc1 45167756 QRSQAGZGYSOYBU-UHFFFAOYSA-N 335.408 1.886 0 1 EDAF COC(=O)C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1 199225510 FFWNHOOUBIIYDB-DDTOSNHZSA-N 338.335 1.195 0 3 EDAF CO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@@H]2[C@H](CCN2C)C[C@H]1O 238752428 KDFFHQWIQPWMSY-SYIWKVFNSA-N 335.400 1.091 0 1 EDAF Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1 96284708 BXQXCGJXAWOXHN-MRXNPFEDSA-N 345.447 1.709 0 1 EDAF CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] 96911115 LZKCOXGGXWVNRY-UHFFFAOYSA-N 330.262 1.919 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cnc(Cl)[nH]c-2n1 586950817 DFPJNRZKGUFNAA-UHFFFAOYSA-N 344.809 1.761 0 1 EDAF O=C(NCCNC[C@H](O)COc1ccc(O)cc1)Nc1ccccc1 11422350 XQMWTSLQAIUCEU-INIZCTEOSA-N 345.399 1.543 0 1 EDAF COc1c(OC)c(C[C@H](O)C(C)(C)O)c2oc(=O)ccc2c1OC 14611045 HJRKWDUNTXYKKL-NSHDSACASA-N 338.356 1.493 0 1 EDAF biogenic,in-vitro CCc1csc(CNC(=O)c2ccc(N3CCC(O)CC3)nc2)n1 19145136 DNEGIJCRCWHLIR-UHFFFAOYSA-N 346.456 1.992 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C(C)=O)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169360930 PKXVKKIOGVQWKJ-MKDTXXCGSA-N 341.407 1.748 0 1 EDAF O=C(c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1)N1CCc2ccccc2C1 1857533837 VIKPJXVYULNEFB-HDICACEKSA-N 334.423 1.831 0 1 EDAF COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1 1857548368 SXIBGFQFSYRUSU-IRXDYDNUSA-N 340.379 1.169 0 1 EDAF COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1OC 1857583019 GLXWRJDUQUUWQA-GFCCVEGCSA-N 342.355 1.644 0 1 EDAF O=C1N=C(O)[C@H]2[C@H]1[C@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[C@@H]2O1 28655140 TXPULRIETNTNHY-IWQSFCKSSA-N 348.358 1.754 0 1 EDAF COCCNc1nc(N)c2nc(O)n(Cc3ccc(F)cc3)c2n1 28571419 OMUNSQDFJGPRBW-UHFFFAOYSA-N 332.339 1.360 0 1 EDAF O=c1oc2ncccc2n1CCN1CCN(Cc2ccccc2)CC1 28258839 KNSSVEHZGMNUDK-UHFFFAOYSA-N 338.411 1.807 0 1 EDAF COC(=O)[C@@]1(C)[C@@H]2[C@@]3(C)C[C@@H](O)[C@@H]1O[C@@]2(C(=O)OC)c1ccccc13 2356596696 OCEYHLNIWQJMDM-LQPCPGLTSA-N 346.379 1.285 0 1 EDAF O=C1O[C@@H](n2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c2ccccc21 28231643 PWGDVXXZKZGWGG-TZMCWYRMSA-N 332.287 1.175 0 1 EDAF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21 13338646 CRDIEFKOFIWRAF-UVEMTJMWSA-N 346.379 1.490 0 1 EDAF biogenic COc1c(O)cc2c(c1O)C(=O)[C@@]1(O)c3ccccc3OC[C@@H]1O2 14557210 GNGABVCNKFOTCV-YVEFUNNKSA-N 330.292 1.330 0 1 EDAF biogenic O=C(O)c1nc2c(c(=O)[nH]1)[C@H]1CCCN1C(=O)N2c1ccccc1 84708501 OUGMZHMJBNIJOY-SNVBAGLBSA-N 326.312 1.877 0 1 EDAF CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1 84603330 YDVRPVACILZJFU-UHFFFAOYSA-N 337.426 1.661 0 1 EDAF CNC(=O)[C@@H](c1csnn1)[S@@](=O)Cc1ccc(Cl)cc1 40584429 UROYJZGXBZJGHT-BIBXISHDSA-N 329.834 1.928 0 1 EDAF CC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1CNC(=O)c1ccncc1 95667581 RUWWBJKXJJIPJN-RCCFBDPRSA-N 339.395 1.187 0 1 EDAF CC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95794371 FLWNIYDVCARAJC-MOPGFXCFSA-N 344.455 1.474 0 1 EDAF O=C(C[C@@H]1COC[C@H]2CN(C3CCOCC3)C[C@@H]12)Nc1cnccn1 96065282 PSXRQXIZJLAZOV-FMKPAKJESA-N 346.431 1.179 0 1 EDAF O=S(=O)(c1ccccc1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO 95894767 LAXPPDRCOQDHEG-IKGGRYGDSA-N 330.409 1.630 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc(Br)c(F)cc3[nH]2)[C@H]1C(=O)O 587970474 HZSOFUCHNUQDEN-PSVAKVPMSA-N 343.108 1.963 0 1 EDAF COc1ccc(C)cc1NCCCc1nc2c(O)nc(N)nc2[nH]1 587229289 UIDIZXUKQKMMEC-UHFFFAOYSA-N 328.376 2.002 0 1 EDAF O=C(O)[C@H]1C(c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@@H]1C(=O)O 587971108 TUHYUUYCTXMBTI-YUMQZZPRSA-N 330.218 1.960 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@](CCO)(c1ccc(O)cc1)NCC2 962920499 BMQYIIRLPJADQO-FQEVSTJZSA-N 340.423 1.866 0 1 EDAF CC1(C)OC[C@H]([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)N1C(=O)O 962917008 YELLSOKFRRSYRO-YNEHKIRRSA-N 338.335 1.581 0 1 EDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)C(=C(Cl)Cl)[C@H]2SC1 13740786 SPOYTMWGOMJDIX-SNVBAGLBSA-N 338.168 1.493 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](O)C2=O 14643671 DQZRHRLTSJNVBC-IRXDYDNUSA-N 332.308 1.792 0 1 EDAF endogenous,in-man C=CC/C(CO)=C1\O[C@@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1 205377412 ZUIFBYULLQUXTF-DNKOWWELSA-N 329.352 1.510 0 1 EDAF CCNC(=O)NC[C@@H]1O[C@@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O 2356300111 LBSJFFMMJHEBRR-RDBSUJKOSA-N 339.436 1.742 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 103600515 ZVVXXJKSFRXSSH-JUFZMCDQSA-N 340.162 1.799 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2C[C@H]1CCOC1 117700575 MBLMPAHYNYQKNU-MRVPVSSYSA-N 339.193 1.481 0 1 EDAF O=C(/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1)OC1CNC1 115892379 HXLFVLHBVCCMBZ-UPHRSURJSA-N 340.170 1.633 0 1 EDAF O=C(CN1CC[C@H](C(F)(F)F)C1)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 35087382 YCPHGDKLMMKHEC-LLHPSEQNSA-N 346.393 1.926 0 1 EDAF O=C(NCCc1ccccc1)NN1CN[C@@H](Cc2ccccc2)C1=O 64470302 GIDYGFFBEPHEAM-KRWDZBQOSA-N 338.411 1.444 0 1 EDAF COc1c2c(cc3c1[C@@H](O)N1CC[C@]34C=C[C@H](OC)C[C@@H]14)OCO2 38847359 QCBISXLFMLFSEN-PIDHCZFUSA-N 331.368 1.715 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@H](c1ccc(O)c(O)c1)O2 14436385 FDRYLJGFQYHFHZ-GJZGRUSLSA-N 334.280 1.195 0 1 EDAF biogenic C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@@H](C)CO 82198581 XRUDNOGYOJDEKA-AZTPNKIGSA-N 326.437 1.236 0 1 EDAF N=C(N)c1ccc(NCCNCCNc2ccc(C(=N)N)cc2)cc1 49054277 QWPTWLNEIFAIDG-UHFFFAOYSA-N 339.447 1.368 0 1 EDAF Nc1nc2ccc(-c3cncc(S(=O)(=O)NCC4CC4)c3)cn2n1 84669572 XJOACNMGWUEJKA-UHFFFAOYSA-N 344.400 1.062 0 1 EDAF COCCC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 143753897 VMGIXLGJGUYGNA-GOSISDBHSA-N 343.431 1.956 0 1 EDAF O=C1CC[C@H]2[C@H](CCN2C(=O)[C@@H]2CCCO2)N1Cc1ccncc1 96186407 WNHRXEBHUUMOPP-JYJNAYRXSA-N 329.400 1.353 0 1 EDAF CC(C)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@@H]13 257461978 KDORDIOOUCRJPK-DAQIFRRKSA-N 346.379 1.130 0 1 EDAF COC(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12 586930913 KKCXCTWUTNLPNX-UHFFFAOYSA-N 349.368 1.860 0 1 EDAF Cc1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2n1 586930562 SDEJKXVWGUZECQ-UHFFFAOYSA-N 332.385 1.801 0 1 EDAF N[C@@H](c1nc2ccc(I)cc2[nH]1)C1COC1 587256088 YENHJPMGMKQZBR-SNVBAGLBSA-N 329.141 1.814 0 1 EDAF CSCC[C@H](N)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(=O)O 685933101 NRAOUAPLRQEFMH-OXBCTQFSSA-N 349.412 1.139 0 1 EDAF in-vivo CN1c2ccccc2C(=O)[C@@H](C(=O)Nc2ccccc2)S1(=O)=O 17836576 APCWWEVKMYSFDH-HNNXBMFYSA-N 330.365 1.656 0 1 EDAF CCNC(=O)NCc1ccc(OC[C@H](O)CNC(C)C)c(Cl)c1 169336724 OANGQNDMIFFEGU-CYBMUJFWSA-N 343.855 1.897 0 1 EDAF O=S(=O)(NCCO)c1ccc(NC(=S)NC2CCCC2)cc1 1857558879 XQGAIZMQUMKGKS-UHFFFAOYSA-N 343.474 1.186 0 1 EDAF O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2ccccn2)=NO1 1857604103 YUEBWSMNSRVZGP-NSHDSACASA-N 343.364 1.419 0 1 EDAF O=C(Nc1cccnc1)[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]1O2 1857607223 ZHNLSOISQREYSD-JYJNAYRXSA-N 344.415 1.762 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)N(C)Cc1cccnc1 2356320861 STIKFSFZKZYWGO-IRXDYDNUSA-N 346.475 1.665 0 1 EDAF COc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)cc1 2356287145 CWFDKTNQCQOTFK-NXOAAHMSSA-N 328.368 1.098 0 1 EDAF CNC(=O)[C@@H](c1ccccc1F)N1CCC[C@@H]1C(=O)NCC(C)C 2356294852 RRRAHECMJUZXCY-HZPDHXFCSA-N 335.423 1.849 0 1 EDAF CCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 101926997 ZVKIQMLVOPYBRU-PFRQMTDMSA-N 341.407 1.964 0 1 EDAF CCOC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2NCCNC(=O)C1CCCC1 103228761 PKCAOCAUNFEQJO-ZSHCYNCHSA-N 337.464 1.749 0 1 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3C)[C@H]2O)c1 2356647225 FVOGFLRDJBZUGF-ZBRFXRBCSA-N 345.399 1.016 0 1 EDAF N[C@H](CCc1ccccc1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1 27981586 MWCSNJORWYOCJS-SQNIBIBYSA-N 328.412 1.157 0 1 EDAF CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(N)=O 64527064 YQJVZEXYLAXHPP-OBJOEFQTSA-N 337.420 1.440 0 1 EDAF Cc1ccc(S(=O)(=O)N[C@@H](CCl)CCCNC(=N)N)cc1 8318363 KSANPNINIDIXQR-LLVKDONJSA-N 332.857 1.144 0 1 EDAF biogenic CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 34571463 FDQKVVSGMVCGPK-IRXDYDNUSA-N 325.412 1.030 0 1 EDAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3O 44670749 QAHZAHIPKNLGAS-UVLSQEMTSA-N 331.368 1.195 0 1 EDAF CC[C@@H]1C(=O)N2C=CSC2=[N+](Cc2ccc3c(c2)OCO3)C1=O 40640188 VYACJZLGMARVEL-LLVKDONJSA-N 331.373 1.897 0 1 EDAF CC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N(C)C[C@@H]1C 95661729 HHVFJAJTLMNRMJ-LRDDRELGSA-N 333.432 1.700 0 1 EDAF CC(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1 95559435 HRZFUMGOVROJJL-UHFFFAOYSA-N 332.389 1.060 0 1 EDAF O=C(c1ccnnc1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21 96187100 BYRJFQNPMYWLFC-PMPSAXMXSA-N 326.356 1.323 0 1 EDAF O=C(c1ccccc1)N1CCO[C@@H]2CN(Cc3ccc[nH]3)C[C@@H]2C1 96082326 KMGWHEWQAOGBRG-SJLPKXTDSA-N 325.412 1.988 0 1 EDAF CC[C@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)N(C)CCO 25428244 JWIWPXUOLDYUQO-LSDHHAIUSA-N 333.432 1.411 0 1 EDAF biogenic CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(-n3cnnn3)cc2[nH]1 587256292 DROLALKDFMXQBR-LLVKDONJSA-N 343.391 1.140 0 1 EDAF COC(=O)c1cccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12 586922806 CHMYUHOPQSLWDI-UHFFFAOYSA-N 348.384 1.198 0 1 EDAF N[C@@H](Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1)C(=O)O 587555155 ONSFWGWZGBCGOY-NSHDSACASA-N 326.312 1.057 0 1 EDAF CCCCNc1nc(N)nc2c1CN(C(=O)c1ccncc1)CC2 205568092 DTUQJXYWEQBXSK-UHFFFAOYSA-N 326.404 1.864 0 1 EDAF Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C=O)c(O)c1 13375598 UMUVVQVTFYMPPV-UHFFFAOYSA-N 346.291 1.799 0 1 EDAF biogenic COC(=O)c1ccccc1OCCn1cnc2c1NC=NC[C@@H]2O 13807732 JQEOPWAIJSYWPB-LBPRGKRZSA-N 330.344 1.236 0 1 EDAF CNC(=O)NCc1ccc(OC[C@H](O)CNC(C)C)c(Cl)c1 169336716 WXXXCLBDLUCFMN-GFCCVEGCSA-N 329.828 1.507 0 1 EDAF CO[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]12)OCO4 205374932 OLKFANWXSFZICZ-VKUSEKQFSA-N 331.368 1.777 0 1 EDAF O=S(=O)(c1ccccc1)N1Cc2cccc(N3CCNCC3)c2C1 1857583402 PMKAIUNAWGFBKO-UHFFFAOYSA-N 343.452 1.801 0 1 EDAF O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)NCCc1ccccc1 13492367 DVBPWUOPWUHRHA-INIZCTEOSA-N 348.424 1.349 0 1 EDAF COc1ccc(OC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 4954289 LOHDWXGRTALWNK-OJXGSEEGSA-N 329.352 1.632 0 1 EDAF O=C1CO[C@H]2CN(c3ncccn3)C[C@@H]2N1Cc1ccc(F)cc1 2356286258 FDHAHRCAIWBQRM-GJZGRUSLSA-N 328.347 1.232 0 1 EDAF COCC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21 2356297942 DSAQJZYSGODXIP-FGTMMUONSA-N 343.471 1.522 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@H](O)C3)nc21 29332523 DDFMDYPQURVZBJ-VIFPVBQESA-N 335.335 1.215 0 1 EDAF Cn1c(-c2ccc(C(C)(C)C)cc2)nnc1S(=O)(=O)CC(=O)O 101498499 FGVPVSRZZLAXDA-UHFFFAOYSA-N 337.401 1.638 0 1 EDAF COC(=O)C[C@@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O 2356485473 IFSABGKWWUOCIT-UUWFMWQGSA-N 346.335 1.945 0 1 EDAF C[C@@H]1c2c(c(C=O)cn2C)[C@H](n2cnc3c(O)ncnc32)C[C@@H]1O 2356793523 HIODDSQIKRMOBZ-GDPRMGEGSA-N 327.344 1.140 0 1 EDAF CO[C@H]1O[C@@H](OC)[C@@H](O)[C@]1(O)CCC=C(C)CCC=C(C)C(=O)O 2356862315 UZEPTXOLRZFMEM-MXASKKJJSA-N 344.404 1.591 0 1 EDAF COc1ncnc2c1ncn2CCCNCc1ccc2c(c1)OCO2 61922623 DEGMSHXNJFIMIM-UHFFFAOYSA-N 341.371 1.744 0 3 EDAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O 40164374 DNKGWNLXBRCUCF-FNQTXCPHSA-N 342.432 1.666 0 1 EDAF endogenous,in-man CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@@H](CN(C)C)O2 95661988 NLYXARKQXXDLBF-YVEFUNNKSA-N 333.432 1.605 0 1 EDAF N=c1[nH]cc2nc([C@@H](N)Cc3cccc(Br)c3)nc-2[nH]1 586985046 XBSASGLNCLPOHV-VIFPVBQESA-N 333.193 1.722 0 1 EDAF O=C(O)[C@H]1C(c2nc3cc(Br)c(F)cc3[nH]2)[C@@H]1C(=O)O 587970473 HZSOFUCHNUQDEN-IUCAKERBSA-N 343.108 1.963 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCO3)(C(O)O)O2 587409081 PMLQPWZGEXYRFY-GOSISDBHSA-N 343.335 1.477 0 1 EDAF CC(C)(C)OC(=O)NC[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587552631 AXVIDYFWULIAQL-VIFPVBQESA-N 332.360 1.991 0 1 EDAF CC(C)c1nn(C)c2c1[C@]1(NCC2)[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42 962912805 PLZICWTZCJTNGH-JAGZNGQMSA-N 339.439 1.727 0 1 EDAF CNC(=O)OCC1=C(COC(=O)NC)[C@@H](C)N(c2ccccc2)C1 5550784 WFFLUNZGDFAGMD-GFCCVEGCSA-N 333.388 1.904 0 1 EDAF COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1/C=C/c1ccccc1 13131090 QIHLJTBQJBLTBV-GSBINTMPSA-N 346.379 1.618 0 1 EDAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC[C@@H]1Cc2ccsc2CO1 169354266 DUVOBMRXSQKSQK-GGFUIZRSSA-N 337.397 1.184 0 1 EDAF C[C@H]1CCC(O)=C2C(=O)O[C@@]34C=C[C@]5(C1=O)[C@H](O)[C@@](C)(O[C@]235)[C@@H](C)C4 1857639786 ODODGFQLHOGQIL-NGCNTKRJSA-N 346.379 1.578 0 1 EDAF CN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1 4257441 DJNILIVSIUPKPD-UHFFFAOYSA-N 347.444 1.267 0 1 EDAF CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O 4411541 LYALUJDOJBFGIU-AGIUHOORSA-N 343.468 1.942 0 1 EDAF COc1ccc(Cc2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1OC 6498552 PUOWIRLBZTZATN-UHFFFAOYSA-N 347.396 1.818 0 3 EDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@@H](OC)C[C@H]1N(C2)C[C@@H]3O 9147093 QAHZAHIPKNLGAS-TVLOEYKUSA-N 331.368 1.195 0 1 EDAF NC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc4[nH]ncc4c3)on2)C1 63539998 NYZBKPORWJDPBX-NSHDSACASA-N 339.355 1.555 0 1 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)c1 2356451847 SYWLYCNWQJSISN-MLHJIOFPSA-N 327.380 1.703 0 1 EDAF COc1cc2c(cc1O)[C@H]1C=c3cc(OC)c(OC)cc3=CN1CC2 2356849522 PLBBZOAQQGQEIV-MRXNPFEDSA-N 339.391 1.550 0 1 EDAF O=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(NCCO)ccc21 72138287 IOFDWQXAFXWMSL-HNNXBMFYSA-N 348.424 1.373 0 1 EDAF CNC(=O)O[C@H]1C[C@]2(C)C(=C[C@H]1O)C=C1C(=C(C)C(=O)N1C)[C@H]2C 89464911 KSWXQSSYLPVCOT-AVUWZVCYSA-N 332.400 1.730 0 1 EDAF O=c1[nH]c(=O)n(CCc2ccc(Oc3ccccc3)cc2)nc1O 143903406 SQBKXZCXQGBSDI-UHFFFAOYSA-N 325.324 1.672 0 1 EDAF COc1ccc([C@@H](O)CNCCc2ccc(O)c(OC)c2)cc1O 238779428 OCNQFHTWJNTQCW-INIZCTEOSA-N 333.384 1.981 0 1 EDAF CCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95676532 ZOKIFIDHVZYURK-BZUAXINKSA-N 338.448 1.284 0 1 EDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)/C1=C(\O)OC[C@H]1CCCO1 299876944 GLZPFEMHWPQHCC-UHGDDPFASA-N 345.351 1.199 0 1 EDAF Cn1nc(C(F)(F)F)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587119146 YVPBPJURTOFKOJ-UHFFFAOYSA-N 345.306 1.630 0 1 EDAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(O)nncc2[nH]1 587039892 WZBAZMFELMTXOC-UHFFFAOYSA-N 335.349 1.924 0 1 EDAF CC(=O)c1ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586940255 YEMKJYWAQUNVRB-SECBINFHSA-N 347.400 1.539 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1 586935969 LKDYCMWLCUSFRW-UHFFFAOYSA-N 346.416 1.529 0 1 EDAF CC[C@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)NCCOC 5414016 NLLZCNNGGBPTIP-GJZGRUSLSA-N 333.432 1.723 0 1 EDAF biogenic C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@@H]23 13130198 BTHCJHQOYFUIMG-FOJDTKJDSA-N 337.416 1.273 0 1 EDAF Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 169299415 JRDUHJWDRYKTQG-MIGXYKPQSA-N 329.352 1.674 0 1 EDAF COc1cc(S(=O)(=O)c2cnc(CN)s2)cc(OC)c1OC 1857542416 IBQIJUWLQAQQBI-UHFFFAOYSA-N 344.414 1.460 0 1 EDAF CC(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C(C)(C)C)n1 2356288973 NLPQWFKFLGSNPT-TWMKSMIVSA-N 335.492 1.920 0 1 EDAF O=C(O)c1c(=O)c2cc(F)c(N3CCNCC3)cc2n2ccsc12 100778328 LJWAKCLLEGXTCW-UHFFFAOYSA-N 347.371 1.761 0 1 EDAF CC(C)NC(=O)c1nc2n(Cc3cccc(Cl)c3)[nH]nc-2c(=O)n1 103743388 ROCPAMVXAWUWJA-UHFFFAOYSA-N 346.778 1.306 0 3 EDAF O=C(NC[C@@H]1Cn2c(-c3ccc4c(c3)OCO4)cnc2CO1)C1CC1 2356302445 VRELDBHCOUBTFZ-CYBMUJFWSA-N 341.367 1.704 0 1 EDAF CC1(C)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1OC=C=O 2356304617 VKXXRAMENPAPRI-CQSZACIVSA-N 332.308 1.435 0 1 EDAF COC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)SCC[C@@H]1O 2356446553 MPHQSGJZCKVHOE-QPUJVOFHSA-N 336.365 1.920 0 1 EDAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN(C)c1ccccc1 2356485627 NTKJRUFUZZODFI-RYRKJORJSA-N 331.460 1.596 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](N(CC2CC2)CC2CC2)[C@@H]1O 2356682296 QMONZEBSJXCTMF-BQFCYCMXSA-N 338.492 1.789 0 1 EDAF Cc1c(C)[n+](C)c(C)n1C[C@H](O)c1ccc(NS(C)(=O)=O)cc1 27757038 KRRGSFHDMGRRAY-INIZCTEOSA-N 338.453 1.343 0 1 EDAF CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CCC=C(C)CCC=C(C)C(=O)O 2356862318 UZEPTXOLRZFMEM-SIXLDLHFSA-N 344.404 1.591 0 1 EDAF CCn1cc(-c2n[nH]c(=O)n2-c2ccc(OC)c(OC)c2)c(C)n1 65507808 FMFQMUQZQKIHKV-UHFFFAOYSA-N 329.360 1.770 0 1 EDAF CNC(=O)c1nccc2c(OC(C)C)cc(N3CCOCC3)nc12 1911570740 MXDPNUMEAGHJMO-UHFFFAOYSA-N 330.388 1.613 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccccc3)n2)cc1 71319289 ROIKBZKBSBBIGF-UHFFFAOYSA-N 343.364 1.885 0 1 EDAF CC(C)(CCS(=O)(=O)CCCS(=O)(=O)O)N(Cl)Cl 71335403 GLYIMACQJCVULN-UHFFFAOYSA-N 342.266 1.457 0 1 EDAF COC[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc34)n2)CCN1 95581574 BKSQEOBYZCJPLI-LLVKDONJSA-N 342.378 1.584 0 1 EDAF CCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccncc1 95895938 NGOYQTUHARRYEH-KZNAEPCWSA-N 325.412 1.660 0 1 EDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CCO 261192443 ZRAGLNJSRSYZFF-FPCVCCKLSA-N 333.384 1.230 0 1 EDAF N[C@@H](CCC(=O)O)C(=O)NCC(=O)Nc1ccc2ccccc2c1 263614282 FTMGRGLOKFVZJY-AWEZNQCLSA-N 329.356 1.087 0 1 EDAF in-vitro CN(C)CCO[C@H]1CN(Cc2ccc3c(c2)OCO3)[C@H]2COC[C@@H]12 299843396 RBXHFQGLBWBTSI-VKJFTORMSA-N 334.416 1.193 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](O)C(=O)c2ccccc21 587404891 SXKWWWMRCLBEFN-LPHOPBHVSA-N 337.331 1.564 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(OC)nc3[nH]2)cc1 586947328 WCXBTOJRFCYGRF-UHFFFAOYSA-N 346.412 1.660 0 1 EDAF CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1CC(=O)O 587390694 HQAXIYCPEYXZPC-QGZVFWFLSA-N 330.340 1.502 0 1 EDAF CC[C@@]1(C(=O)OC)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980608 VBIHSXGNGAJGGC-YMTOWFKASA-N 333.718 1.995 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@]2(C)CON=C2c2ccc(Cl)cc2)C1 768763 NVJVEISMOFJAQL-PBHICJAKSA-N 349.818 1.818 0 1 EDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](O)O[C@H]2CN(C)[C@H]3C1)OCO5 897600 KLJOYDMUWKSYBP-AKUGPFESSA-N 331.368 1.332 0 1 EDAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4049466 GNLBKMODYPDONZ-RDJZCZTQSA-N 344.367 1.497 0 1 EDAF O[C@@H]1[C@@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356294844 FBTTZKKSQCWFFK-JKJDWNRSSA-N 341.839 1.732 0 1 EDAF CCCCOC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21 27086993 FKIKWQQODHKAMO-NSHDSACASA-N 337.380 1.360 0 1 EDAF COC1=C[C@@H]([C@H]2COc3cc(O)cc(O)c3C2=O)[C@@H](OC)C=C1OC 2356713727 QITZQCOZYBEUFS-LOWVWBTDSA-N 348.351 1.995 0 1 EDAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2 14435535 XRFNWLUYIPSCPB-RDJZCZTQSA-N 348.307 1.509 0 1 EDAF biogenic Cc1ccn2nc(CCc3nc(N4CCCC4)n(C)n3)nc2c1C 210646616 STXJRUQOTIENNG-UHFFFAOYSA-N 325.420 1.860 0 1 EDAF CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 87723384 CQJOKEDFXCKMKD-GRGSLBFTSA-N 329.396 1.789 0 1 EDAF COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@]14C[C@@H]2OC(=O)[C@@]4(N)CC3 95918755 QGWBFBVNIRAHGF-PZGXJPJSSA-N 344.411 1.509 0 1 EDAF biogenic,in-vitro COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(C)=O)C[C@H]4[C@@H](C2)N(C)CC[C@]314 253883836 PKXVKKIOGVQWKJ-QEUSRBKZSA-N 341.407 1.748 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc3c(cc2[nH]1)OCO3 587203057 HTPUKJMLZBXOBO-LLVKDONJSA-N 332.360 1.370 0 1 EDAF COC(=O)c1ccc(OC)c(CCn2cnc3c2NC=NC[C@H]3O)c1 13807674 GARRQDACTXQNRE-CYBMUJFWSA-N 344.371 1.408 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C)oc2C(F)(F)F)[C@H](O)[C@@H]1O 2356295167 TZJKIORIHPMLQA-BBHBSTQDSA-N 337.294 1.093 0 1 EDAF CN1CCN(C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 20540284 WXRVZOTVLDSVPA-MRXNPFEDSA-N 347.434 1.381 0 3 EDAF COc1cc([C@@H]2C3=C(COC3=O)Nc3[nH]ncc32)cc(OC)c1OC 71294410 JEFCWHSALHMXIN-ZDUSSCGKSA-N 343.339 1.804 0 1 EDAF O=c1[nH]c2nonc2[nH]c1=Nc1ccc(OCC(F)(F)F)cc1 1911577879 GOIIAXUOQPFQIO-UHFFFAOYSA-N 327.222 1.413 0 1 EDAF C[C@]1(COC(=O)c2cc(Br)c[nH]2)C[C@H](C(=O)O)N=CN1 14586824 GIJXHAABQHRBTG-BXKDBHETSA-N 344.165 1.168 0 1 EDAF biogenic Cc1cc(NC(=O)Cn2ccc(-c3ccc4c(c3)OCO4)n2)n(C)n1 48170838 AWFPBIOPRZIYQH-UHFFFAOYSA-N 339.355 1.959 0 1 EDAF CS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)c1cnccn1 82065706 DSCZXBWEDWCXAX-DNGMOHDESA-N 331.397 1.376 0 1 EDAF O=C(c1ccnnc1)N1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21 96187083 NBOMTFQUECFBKA-IKGGRYGDSA-N 347.415 1.292 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncnc(Cl)c3[nH]2)c1 586936211 OBEUAMTYVCYFPY-UHFFFAOYSA-N 340.796 1.688 0 1 EDAF Nc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1CC(=O)O 587248863 AFNUEGGQZLHBQW-UHFFFAOYSA-N 335.327 1.415 0 1 EDAF O=C1CC[C@]2(CCN1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963229419 KVEPXUYIYFJHSM-CRAIPNDOSA-N 325.368 1.329 0 1 EDAF COc1cc(OC)c2c(=O)cc(C)oc2c1[C@H](O)[C@@H](O)C(C)(C)O 13327944 GTZHXOCRVWBOOO-GOEBONIOSA-N 338.356 1.284 0 1 EDAF biogenic CC[C@@]1(C(=O)OC)N[C@@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169355855 MNQANYLTQZFWNZ-KOFHJDLBSA-N 334.347 1.023 0 1 EDAF NCc1cc(Oc2cccc3c2CCC(=O)N3CC(=O)O)ncn1 1857604727 CUUFRNVGPVPVTI-UHFFFAOYSA-N 328.328 1.091 0 1 EDAF C[C@H]1C[C@H]2[C@@H]3C(C)(C)O[C@]4(O)C(=O)[C@]5(O)[C@@H](C)CC[C@H]1[C@]25C(=O)[C@]34C 6041807 QQNWLKBRRNMIGU-BABYDUTCSA-N 348.439 1.691 0 1 EDAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cc1 103234943 DMOKLNGUZZPCAJ-VIZOYTHASA-N 335.388 1.942 0 1 EDAF CN1CCN(C(=O)CCCN2C(=O)CSc3ncccc32)CC1 20415184 BLGBZHHQYUYFLP-UHFFFAOYSA-N 334.445 1.075 0 1 EDAF CN(C)CCCNc1nc2cc(-c3cnn(C)c3)sc2c(=O)n1C 61906222 WNZXWGLHKRXALK-UHFFFAOYSA-N 346.460 1.759 0 3 EDAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(OC)c3N[C@@H](O)[C@H]2C1 2356684318 NCJJBRVFWAFIMO-DYVFJYSZSA-N 343.383 1.148 0 1 EDAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(N)=O)c3)nc21 49035984 IEHHDUODNAZREY-UHFFFAOYSA-N 341.375 1.315 0 1 EDAF Cn1ncc2nc(N3CCOCC3)n3nc(-c4ccco4)nc3c21 82157818 IBTVWJBTRQGRMW-UHFFFAOYSA-N 325.332 1.108 0 1 EDAF CS(=O)(=O)c1cccc(S(=O)(=O)n2ccc3ncccc32)c1 43121577 BLBFFBZEWZEVDW-UHFFFAOYSA-N 336.394 1.677 0 1 EDAF C#CCN(c1cnc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143200846 QFVFBDHUEIJIBO-CQSZACIVSA-N 344.382 1.338 0 1 EDAF CCn1cnc2c3nc(=O)n(Cc4ccc(OC)cc4)c-3ncnc21 95583877 WNTMXUWPEUWSCF-UHFFFAOYSA-N 336.355 1.565 0 1 EDAF Cc1nc2ccnn2c(O)c1CC(=O)Nc1ccc(-n2cccn2)nc1 253532205 XHVVOZYLQSHZTE-UHFFFAOYSA-N 349.354 1.505 0 1 EDAF O=S1(=O)NCCN1C[C@H](O)Cn1c2ccccc2c2ccccc21 653775511 FRCDZLULLXDCGH-ZDUSSCGKSA-N 345.424 1.305 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(C(F)(F)F)ncc2[nH]1 586942501 MZIUXIFQSHFBQO-UHFFFAOYSA-N 336.339 1.849 0 1 EDAF CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1 584905476 YRTAPVLIGYRBPY-UHFFFAOYSA-N 344.367 1.889 0 1 EDAF in-vitro CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(N)ncnc3[nH]2)c1 586929895 CSIUFSMVRCHKPC-UHFFFAOYSA-N 346.416 1.633 0 1 EDAF CCOC(=O)CN1C(=O)S/C(=C\c2cccc(C(=O)O)c2)C1=O 106742227 GXJLRLYEAFRXPQ-XFFZJAGNSA-N 335.337 1.984 0 1 EDAF COC(=O)C1=CCC[C@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O 2356378186 ZALUTFUTOCLYRF-SJKOYZFVSA-N 332.308 1.690 0 1 EDAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)c1ccc[nH]1)C2 102976591 GJFZBTJSFKWBKO-ZSOGYDGISA-N 334.420 1.486 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCC[C@H](O)C1 28387428 QHNOASMPSYWQOJ-BFESSNOMSA-N 332.429 1.452 0 1 EDAF O=C(N1CCOCC1)N1CCN(c2cnc3ccccc3c2)CC1 103230815 QKSWJXIYGJXJSC-UHFFFAOYSA-N 326.400 1.809 0 1 EDAF S=C(NCN1CCOCC1)Nc1ccc(Br)cn1 29393378 KMXLUWWGAJLBKX-UHFFFAOYSA-N 331.239 1.420 0 1 EDAF COC(=O)C[C@@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O 2356485472 IFSABGKWWUOCIT-PJSAGSTRSA-N 346.335 1.945 0 1 EDAF CO[C@@H]1C[C@]23c4cc5c(cc4CCN2CC[C@H]3C[C@@H]1O)OCCO5 2356625723 WZZWOAHYASKMAX-JOQQVMPUSA-N 331.412 1.701 0 1 EDAF COc1c(O)cc2c(c1OC)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 2356646782 PKNANBLYJZQXLC-HUUCEWRRSA-N 332.308 1.792 0 1 EDAF COCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](C)CN2 82211206 WXHQNIUIJGJUSE-NSHDSACASA-N 348.378 1.394 0 1 EDAF CCCn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205534 UIRFWRNETSIRLB-AWEZNQCLSA-N 342.399 1.415 0 1 EDAF COCCN1C(=O)N[C@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C 195484547 RJZZSCSWVGZKRO-BMFZPTHFSA-N 334.416 1.837 0 1 EDAF CCN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccncc1 95895940 NGOYQTUHARRYEH-FGTMMUONSA-N 325.412 1.660 0 1 EDAF CN1C=CN(CCCN(C)S(=O)(=O)C(F)(F)F)/C1=C\N=O 148132136 SISBPDWWNIESSS-HJWRWDBZSA-N 328.316 1.442 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@@H]1[C@H](CCN(C)[C@@H]1O)O3 238757280 FLCAOVPOFIIXIN-RMLVOYDJSA-N 331.324 1.021 0 1 EDAF CCN1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 95797076 YPNLXOUGQFNUKR-NFAWXSAZSA-N 339.233 1.440 0 1 EDAF CN1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@H]2C1 261084848 CHZLSTXMQWLTDD-IETSOEAISA-N 341.377 1.526 0 1 EDAF O=C1O[C@@H]2C(=O)N3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@@H]1C5 653721959 RXSVOULOBWUVFQ-OAPUJNGKSA-N 336.391 1.819 0 1 EDAF Cn1cc(-c2ncc(-c3nc4c(O)nc(S)nc4[nH]3)s2)cn1 587022248 WYXKPLGHHCIQQR-UHFFFAOYSA-N 331.386 1.871 0 1 EDAF CC[C@@H](C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587956493 RVMFKOVBOVTGNW-CYBMUJFWSA-N 330.432 1.827 0 1 EDAF COC(=O)Cc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 587923668 COOABOYVZPOXKN-UHFFFAOYSA-N 340.426 1.921 0 1 EDAF O=C(O)[C@]1(c2ccccc2)CCc2nc3nc(O)nc(O)c3cc2C1 587561064 MZUSQMCIVKRZDP-GOSISDBHSA-N 337.335 1.947 0 1 EDAF COC(=O)[C@H](O)CS[C@@H]1CC(=O)CCCCCC[C@H](C)OC1=O 2356324042 HFADDBYELHNUNP-IACUBPJLSA-N 346.445 1.867 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)c3ccc(C)cc3)CCN2C(C)(C)C1 2356302819 CWBOULGKBIERIQ-QGZVFWFLSA-N 329.444 1.762 0 1 EDAF Cc1cccc(C)c1NC(=O)[C@@H](CN1CCOCC1)N1CCOCC1 26007090 XNPRRVJZCJKZIO-QGZVFWFLSA-N 347.459 1.275 0 1 EDAF Cc1cccc(C)c1NC(=O)[C@H](CN1CCOCC1)N1CCOCC1 26007096 XNPRRVJZCJKZIO-KRWDZBQOSA-N 347.459 1.275 0 1 EDAF COC(=O)COC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1 27523066 BGYJTFDMSLKJPW-XJKSGUPXSA-N 339.775 1.704 0 1 EDAF O[C@H]1C=C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@@H](O)[C@@H]1O 28468212 YNNCSTZOAWTUPJ-INDMIFKZSA-N 327.380 1.590 0 1 EDAF CC(C)(C)CN1CCC[C@@]2(CCN(C(=O)C3=NNC(=O)CC3)C2)C1 39363272 UYSNCIRXAYXJIO-GOSISDBHSA-N 334.464 1.613 0 1 EDAF O=S(=O)(N[C@@H]1CCN(c2ncnc3c2CCC3)C1)c1ccccc1 75876912 ZLLCNJLUYBQNER-CYBMUJFWSA-N 344.440 1.523 0 1 EDAF CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C 38462749 VUZMPNMNJBGOKE-IHRRRGAJSA-N 343.468 1.116 0 1 EDAF COc1cc2c(cc1O)[C@H]1Oc3cc4c(cc3[C@]1(O)CO2)OCO4 14648500 PAURLKLZDUKKLK-IAGOWNOFSA-N 330.292 1.843 0 1 EDAF biogenic Cc1ccc(-c2nc(C(=O)N(C)CC(=O)N3CCNCC3)co2)cc1 82073879 ZAFIGPTYRMQGGM-UHFFFAOYSA-N 342.399 1.154 0 1 EDAF C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(N)=N2)C12COC2 149292728 UGDRTDNGDMXMII-CLAHSXSESA-N 339.189 1.787 0 1 EDAF C/C(=C\C(=O)O)C[C@@H]1CC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@@H](C)O)[C@@H](O)[C@H]1O 95618903 MUWNEQMGMLXEFO-FWGIQWAKSA-N 342.432 1.330 0 1 EDAF world COc1cnc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cnn2c1 653783803 YESADRLYYATWOH-KZZRMYMPSA-N 342.399 1.407 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(=O)O)c2[nH]1 586938624 KWDMUCPSNIYKMC-MRVPVSSYSA-N 349.372 1.034 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1ccc2c(c1)OCO2 587556116 UUMKSBZGRFSIJA-UHFFFAOYSA-N 340.295 1.346 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(CO)cc2[nH]1 586930121 MFLOZVLYLNUXJX-UHFFFAOYSA-N 347.396 1.590 0 1 EDAF Cc1ccn2c(=O)c([C@H]3c4nn(C)cc4CCN3C)c(Cl)nc2c1 963956319 WCKUHBFLEXRSSL-HNNXBMFYSA-N 343.818 1.967 0 1 EDAF CCCC(=O)O[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 17194648 NJJNAEMZQBLYRV-BTXBGFNFSA-N 330.377 1.726 0 1 EDAF Cc1noc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711665 VUSZFJMBSGZDFE-GFCCVEGCSA-N 340.387 1.796 0 1 EDAF CCCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 100885826 QSRQIVDNIIEXJH-QHLBIMPKSA-N 335.400 1.291 0 1 EDAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)NCC(C)(C)CO)cc1 769875 ARYSSFIMVIVPMV-SFHVURJKSA-N 333.432 1.628 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)C[C@H]3C[C@H]3C2=O)c(Cl)c1 103275130 WPFWRDLJWPPAJU-OHILOLKFSA-N 340.784 1.720 0 1 EDAF O=C(O)c1cn(CCF)c2cc(N3CCNCC3)c(F)cc2c1=O 28767613 RPXDRZBUEUOUCV-UHFFFAOYSA-N 337.326 1.218 0 1 EDAF CC[C@H](C)[C@@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O 2356722185 ZXUQSKOTCGZCHH-APHBMKBZSA-N 334.416 1.692 0 1 EDAF C[C@@H]1C=CC=C[C@@H]2O[C@H]3[C@@H]4[C@@H]2[C@@H](C=CC(=O)NC1)C=C[C@H]4C[C@H]3O 2356799485 UMVKTYCOYYLLPX-MKPWHHOWSA-N 327.424 1.988 0 1 EDAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCOCC1 84711320 GAOVJQOWJLABCV-KRWDZBQOSA-N 341.407 1.990 0 1 EDAF CCOC(=O)[C@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 96901064 WHQLYJSNDOIVHJ-PFHKOEEOSA-N 334.372 1.257 0 1 EDAF COc1ccc(CN2CC[C@H]3CO[C@@H](CNC(=O)N(C)C)[C@@H]3C2)cc1 299843787 YEMLKOHEVFYUDA-JQHSSLGASA-N 347.459 1.803 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(N)ncc2[nH]1)C(C)C 586932628 IEXCPXOSSSJUKR-CYBMUJFWSA-N 325.438 1.957 0 1 EDAF CCN1C(=O)c2cc3c(OC)cc(OCC(=O)O)cc3n2C1=S 13487561 DSQKDNFOOKCXMC-UHFFFAOYSA-N 334.353 1.722 0 1 EDAF CCc1cc(Nc2cc(=O)n(CCC[C@H](O)CO)c(=O)[nH]2)ccc1C 13674922 XATIGFFAOFPKAT-HNNXBMFYSA-N 347.415 1.284 0 1 EDAF C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@]3(O4)[C@@H]12 169367843 RQULTYIEQUNDLH-RWECSCMFSA-N 343.335 1.165 0 1 EDAF CC(=O)N1N=C(C2C(=O)N(C)C(=O)N(C)C2=O)C[C@H]1c1ccccc1 169689151 KSZCPPLWBAWCBS-ZDUSSCGKSA-N 342.355 1.003 0 1 EDAF CCC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2 102972591 GQQKWDFTVACCIP-OSYLJGHBSA-N 329.444 1.938 0 1 EDAF CC(=O)N1C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](C1)N2C(C)=O 100085148 IBWVFKQIOFENQS-FICVDOATSA-N 337.217 1.994 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(C)o3)[C@@H](O)[C@H]2O)n1 2356294217 NURQLQMRJKWTAF-QXRTWZOPSA-N 332.400 1.570 0 1 EDAF CCCS(=O)(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576759 QNUCEJRXAJJQBU-ZDUSSCGKSA-N 340.401 1.332 0 1 EDAF O=C(NCC1CCCCC1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61928638 CZHYLTMSBKJHPG-MELADBBJSA-N 340.445 1.636 0 3 EDAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C/F)CC1 28475231 OAJQVADBJVGRDQ-NSCUHMNNSA-N 349.337 1.988 0 1 EDAF CC(C)n1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@H](C)CN2 82212545 LZCSGMQQWFPTQY-LLVKDONJSA-N 328.372 1.830 0 1 EDAF CCCCc1nc2nc(N(C[C@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231468 NPEGRYCTWYRBCK-TXEJJXNPSA-N 334.420 1.229 0 1 EDAF Cc1nc(CO[C@H]2CN(C(=O)c3cnoc3C)[C@@H]3COC[C@@H]32)cs1 96064183 KXLHPEHVGGYJQG-ZNMIVQPWSA-N 349.412 1.804 0 1 EDAF CC(C)CN(C[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)C(=O)CN(C)C 95895693 YLCFXOKZLCXWJQ-ZHALLVOQSA-N 333.476 1.149 0 1 EDAF CCCN1C(=O)[C@H]2[C@H](CCN2C(C)=O)N(Cc2cccs2)C1=O 25410115 CFMVLMSMOGBRMN-UONOGXRCSA-N 335.429 1.912 0 1 EDAF biogenic COC(=O)[C@@H]1[C@@H](O[P@](=O)(O)c2ccccc2)C[C@H]2CC[C@H]1N2C 299805120 WJTKWTJTOSZMKO-RZFFKMDDSA-N 339.328 1.538 0 1 EDAF COC(=O)c1nc(C)c2c(c1N)[C@@H](O)N(Cc1ccccc1)C2=O 653747959 KCSBWCFROCTBTN-MRXNPFEDSA-N 327.340 1.406 0 1 EDAF COc1ccc([C@@]2(C(O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587442663 MUVRQWRTIVSPFF-AUUYWEPGSA-N 342.347 1.657 0 1 EDAF Nc1nc(O)c2nc(C(F)(Br)Br)[nH]c2n1 587087559 RNJSHTFFKIVBHQ-UHFFFAOYSA-N 340.938 1.510 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2c(Cl)ncnc2[nH]1 586949978 KMKQKUZAKBHMSH-UHFFFAOYSA-N 337.792 1.969 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)N3CCCC3=C1C(=O)O)O2 587395316 PQNNVQUJNVJDDI-GOSISDBHSA-N 342.351 1.646 0 1 EDAF CCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(OCC)c1 169317313 HFJVIOOJHQHOBJ-AWEZNQCLSA-N 339.436 1.964 0 1 EDAF COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1F 12384346 GXGFXPWIXGOCLF-VMUDFCTBSA-N 338.331 1.212 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2NC(C)=O 169371371 ZNYKVSKTBZNVOA-XUWVNRHRSA-N 346.383 1.289 0 1 EDAF COc1ccc(NC[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O)cc1 2022569 UGQHMJXTPJHMFZ-SNVBAGLBSA-N 345.288 1.901 0 1 EDAF Cn1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1 3986870 DPVDALVHDLRIQB-NSHDSACASA-N 343.322 1.238 0 1 EDAF CC(C)OCCN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O 102827001 UATUEODDUQSVNY-UHFFFAOYSA-N 336.363 1.974 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3C)[C@H]2O)cc1 2356657746 RTHFINJBVKRKRL-ZBRFXRBCSA-N 345.399 1.016 0 1 EDAF COc1ccc([C@H]2Oc3c(OC)c(O)cc(O)c3C(=O)[C@H]2O)cc1 14644079 KALYBGCOEHEKGT-HUUCEWRRSA-N 332.308 1.792 0 1 EDAF biogenic C[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](O)[C@@H]1C 40899539 GLGFOGZGPWPWKD-FEUHOPSXSA-N 338.795 1.903 0 1 EDAF CN1CCCN(C(=O)c2cnn3c2nc(O)c2ccccc23)CC1 43123129 JNEAPOGYRXEHLQ-UHFFFAOYSA-N 325.372 1.366 0 1 EDAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(C(C)C)c2=O)N1 82206814 HXNKTJBHSVDIGY-LLVKDONJSA-N 346.387 1.886 0 1 EDAF Cn1cc(-c2cnc3nnn(Cc4ccc5c(c4)OCCO5)c3n2)cn1 95552712 RSNMZPGHDNIUJO-UHFFFAOYSA-N 349.354 1.441 0 1 EDAF CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O 238751645 KDORDIOOUCRJPK-LLELWLQHSA-N 346.379 1.130 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)O)(C(=O)O)N1 587825417 DDJVCFGFASAXQO-UANNBLPKSA-N 346.152 1.877 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)o1 586931438 TZPNLLCAPCWRGK-UHFFFAOYSA-N 347.356 1.655 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(C(=O)O)ccc3[nH]2)n(C)c1 586946711 DDNLITJFXKPQEU-UHFFFAOYSA-N 334.357 1.175 0 1 EDAF COC(=O)[C@@H]1C[C@]2(CCN1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437966 MIGKCYHROWVWGW-VBHSOAQHSA-N 331.368 1.449 0 1 EDAF NS(=O)(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587133813 BJOLGMKTCDKADL-UHFFFAOYSA-N 325.296 1.861 0 1 EDAF c1cc2n(c1)[C@@H](N1CCOCC1)c1cccn1[C@H]2N1CCOCC1 5004972 YKAYCBULZGPRBV-QZTJIDSGSA-N 328.416 1.361 0 1 EDAF CCCC(=O)OCSc1c(F)cccc1C(=O)NCCC(N)=O 1857619160 KWETZPIPNDUYGT-UHFFFAOYSA-N 342.392 1.824 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)c2c(-c3cccnc3)noc2[C@@H](C)O)C1 2356303573 YBEHNLBRRHHIAF-MFKMUULPSA-N 344.371 1.141 0 1 EDAF COCCn1c(=O)c(C)nc2cnc(Nc3cccc(OC)c3)nc21 4238976 OSSFIZQHIXDDLH-UHFFFAOYSA-N 341.371 1.894 0 1 EDAF C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@H](C(=O)O)[C@@H]4C=C[C@@]3(O4)[C@H]12 104449937 RQULTYIEQUNDLH-LFIZUAEVSA-N 343.335 1.165 0 1 EDAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCCc3cc(C(F)(F)F)ccc32)O1 61922601 SWRZJWZUZNZNNN-FAAHXZRKSA-N 348.317 1.324 0 3 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCNCC3)nc21 26750649 ZPBOSVYIWCQFQL-UHFFFAOYSA-N 334.351 1.053 0 1 EDAF N=C(CF)Nc1cccc(C[C@H](NC(=O)c2ccccc2)C(N)=O)c1 73138767 WIMIJIUBOOEMPC-HNNXBMFYSA-N 342.374 1.872 0 1 EDAF COc1c2occc2c([C@@H](O)[C@@H](O)C(C)(C)O)c2ccc(=O)oc12 14765654 KKURXOIGLKTDKW-MLGOLLRUSA-N 334.324 1.713 0 1 EDAF biogenic CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@@H](C)N2 82207111 SEFUEXCGTMGLOU-CYBMUJFWSA-N 343.431 1.725 0 1 EDAF O=C(c1ccccc1)c1ccc2[nH]/c(=N/C(=O)[C@@H]3CCCN3)[nH]c2c1 84688705 CPZWFWYVWXRKRC-HNNXBMFYSA-N 334.379 1.906 0 1 EDAF Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(CO)cc3)c12 224955136 GFPNHNZUEXUZSR-UHFFFAOYSA-N 339.399 1.303 0 1 EDAF CCCCCCN1CCN([C@@H]2CN(CCCC)S(=O)(=O)C2)CC1 95599211 BQHAEPCRIFSQPZ-QGZVFWFLSA-N 345.553 1.998 0 3 EDAF O=C(Nc1ccccc1)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1 96253176 JZAPZGCUDOLDPK-OWCLPIDISA-N 329.400 1.930 0 1 EDAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccccc2)N1 95582877 LOXPKCHBXIHUPY-VHSXEESVSA-N 343.324 1.486 0 1 EDAF COc1cc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc2c1OCO2 95559548 SUMXPEMWMXHLLF-ONEGZZNKSA-N 332.356 1.128 0 1 EDAF C[C@H](O)[C@@]12CN(C)[C@H]3[C@@H]4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 257452306 JDFOFHZAWHYLEB-SOJWADENSA-N 340.423 1.222 0 1 EDAF C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)CC(C)(C)C1=O 653782764 UTCAYVUTHJILKS-AWEZNQCLSA-N 343.427 1.509 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](O)[C@H](O)CO)N1 587834815 SZJSGVGQOWTYBY-XSELYSSBSA-N 348.212 1.052 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)n(C)c1 586947006 HZJSMDZOLFZDBC-ZDUSSCGKSA-N 348.388 1.200 0 1 EDAF N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1 116357742 MGFTXCGHJLDIQL-OTWHNJEPSA-N 335.407 1.627 0 1 EDAF CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 4730965 MDZLOXIZTBGBQW-AZQPONJRSA-N 338.363 1.635 0 1 EDAF CCC(=O)N1[C@@H](C(=O)NCCC(C)C)CSC12CCN(C)CC2 6943537 VONVAFXKUFPBSM-CQSZACIVSA-N 341.521 1.925 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2C[C@@H](OC)[C@H]1N2C 101975564 VHNFNHMRSQZOLD-ARKGTOAJSA-N 333.384 1.493 0 1 EDAF CCN1CCCCC[C@@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 26152960 ABFHFOJXLFRVRW-GFCCVEGCSA-N 331.420 1.961 0 1 EDAF Cc1[nH]c2ccccc2c1C1=C(N2CCOCC2)C(=O)N(C)C1=O 59086573 NYEUHJHSTRDHED-UHFFFAOYSA-N 325.368 1.518 0 1 EDAF CCOC(=O)[C@@]1([C@@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)ON21 26483670 XTCJLZLPSSEVIZ-KGIXHMLZSA-N 331.368 1.991 0 1 EDAF CCOC(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)OCC 64564955 JSRLDRVRIYXXFI-JTQLQIEISA-N 340.332 1.112 0 1 EDAF Fc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1 64503474 GUNGBIAJROLREZ-UHFFFAOYSA-N 333.346 1.350 0 1 EDAF NC1(C(=O)NC[C@H]2CCCN(Cc3cccc4nonc34)C2)CCC1 67695413 RYBQQGHJPMOMPN-CYBMUJFWSA-N 343.431 1.432 0 1 EDAF CN(CCCNCc1ccncc1)c1nc(-n2ccnc2)ns1 35930113 GKKNNKOODGDUOJ-UHFFFAOYSA-N 329.433 1.735 0 1 EDAF NC[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 32071496 ZJMPXMSYPYIIPQ-SECBINFHSA-N 346.362 1.354 0 1 EDAF CCCc1c(Cn2ccnc2-c2cccc(=O)[nH]2)ncn2ncnc12 136718055 QPIDDKKIADXBRK-UHFFFAOYSA-N 335.371 1.677 0 1 EDAF Nc1nn(-c2cncc(-n3ccc(CC(=O)O)c3)n2)c2ccccc12 84670231 SYUWNOLKWJKBQZ-UHFFFAOYSA-N 334.339 1.816 0 1 EDAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCN)co2)cc1 82073042 BIVOPTLKUPBKFO-OAHLLOKOSA-N 343.383 1.757 0 1 EDAF COC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1 299863189 OTQCWZVXWLSOOK-AWEZNQCLSA-N 327.384 1.954 0 1 EDAF COC[C@@]1(C2CCOCC2)NCCc2ccc(C(=O)N(C)C)cc21 962924234 OJOLHENFNFCSSQ-IBGZPJMESA-N 332.444 1.802 0 1 EDAF CN(C)C(=S)SC(=S)N1CCN(c2ncccn2)CC1 1857636697 UYOFFWSVWYLQAY-UHFFFAOYSA-N 327.504 1.463 0 1 EDAF CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](C)COC1=O 13704248 JCMPDFWMPUSKDF-NBWSCYOQSA-N 343.445 1.543 0 1 EDAF CCn1c(CCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 169699058 BGCUDQGPCOTAJF-UHFFFAOYSA-N 326.400 1.629 0 1 EDAF CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704212 AOJFJIKCNFEJMA-CQSZACIVSA-N 340.362 1.965 0 1 EDAF COCCc1nccc(C[C@@H]2[C@H](NC3CCCC3)C[C@H](O)[C@H]2CO)n1 2356288804 LFWCXGDPUPCWGF-FJIDUMEYSA-N 349.475 1.098 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3Cl)[C@@H]2O)c1 2356297347 RXLPYBOFPHTMTA-NRKLIOEPSA-N 349.818 1.660 0 1 EDAF CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1 2356590469 OBOZDKUHOSJXEH-OAGGEKHMSA-N 340.537 1.453 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](O)[C@H](OC(C)=O)C[C@]1(C)OC2=O 2356717291 NRCQFDXVYVENDF-QEORTHHSSA-N 334.324 1.410 0 1 EDAF CC(C)CNC(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1 23159342 VTPHZLWERGJLPM-NADMHLTPSA-N 329.444 1.663 0 1 EDAF CN1C=c2c3c(ccc2=C2C=C[C@@H]4C=C5OCOC5=CC4=C21)OCO3 73311387 DAIPZLQESGBARW-LLVKDONJSA-N 333.343 1.475 0 1 EDAF COc1cc2cc3c(c(OC)c2c(O)c1C)C(=O)[C@@H](O)[C@@](C)(O)C3 15256036 IERWVPRZMOYQRQ-MSOLQXFVSA-N 332.352 1.722 0 1 EDAF biogenic CNC(=O)[C@@H](Sc1nc2nc(C)cc(C)n2n1)c1csnn1 40584436 JMJOYGPTQYYTEX-VIFPVBQESA-N 335.418 1.172 0 1 EDAF CCS(=O)(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1CC1CC1 95667396 RMHORECYORLAPW-BRWVUGGUSA-N 338.473 1.165 0 1 EDAF COc1cccc2c1CCN1C(=O)CN=C(c3cccc(=O)[nH]3)C=C21 149099817 DTTSDIMPLNYWCV-UHFFFAOYSA-N 335.363 1.612 0 1 EDAF C=CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2OC)C1 621485824 NSGOKDDKUNMIHH-CYBMUJFWSA-N 338.429 1.610 0 1 EDAF c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCCCC2 299830194 XAASLRTVCFTKRA-UHFFFAOYSA-P 328.460 1.986 0 1 EDAF CC[C@@]1(C)CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 653739183 SUXZSZHWROFUJD-IBGZPJMESA-N 343.427 1.510 0 1 EDAF CN(Cc1nc2cncnc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928969 PDUKWZKMNHBHOO-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF C[C@@]1(c2nc3c(O)nc(N)nc3[nH]2)C=C(c2ccccc2F)NO1 587158497 XFTGKYANUWJFDC-HNNXBMFYSA-N 328.307 1.571 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(Cc3cccnc3N)[nH]c12 587254598 VMFXBNDSTSIXTI-UHFFFAOYSA-N 331.401 1.381 0 1 EDAF O=C(O)CNCCNCc1nc2cc(Br)cc(F)c2[nH]1 587228652 FRIZXDYMDUIKDV-UHFFFAOYSA-N 345.172 1.228 0 1 EDAF COCn1cc([C@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)nn1 962640497 WOCYGFPYYVRCLN-BZNIZROVSA-N 332.404 1.865 0 1 EDAF COc1cc2c3c(c(=O)oc2cc1OS(N)(=O)=O)CCCCC3 1772570372 FKNQAMHIMKFJPH-UHFFFAOYSA-N 339.369 1.653 0 1 EDAF CO[P@](=O)(O)CCCCCCn1cnc2c1NC=NC[C@@H]2O 13807400 CYYUIPBMMJCJNF-NSHDSACASA-N 330.325 1.763 0 1 EDAF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@@H]1c1ccc(Br)cc1 169353604 IROPGFSQIKLLJG-VHSXEESVSA-N 340.177 1.114 0 1 EDAF O=C(NCCCO)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 166333079 WBORTSWPMXELPH-UHFFFAOYSA-N 340.383 1.742 0 1 EDAF CC(C)N1CC2(CN(C(=O)Nc3ccccc3)C[C@H]3COCCN32)C1 2356347512 TZYCIDAMKZFQAU-KRWDZBQOSA-N 344.459 1.698 0 1 EDAF CC(C)CN1CC2(CN(Cc3ccccc3)C[C@H]3COCCN32)C1 2356289220 ROGVETTYDZOMHR-IBGZPJMESA-N 329.488 1.913 0 1 EDAF Cn1cccc1C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 29059556 OTIWJUXTMFQKKI-UHFFFAOYSA-N 327.731 1.739 0 1 EDAF CCOC(=O)c1ccc(C(=O)[C@@H](C(C)=O)C(=O)OC(C)(C)C)n1C 102952456 JZMCKLIIENROBM-CYBMUJFWSA-N 337.372 1.931 0 1 EDAF O=C(O)c1ccc(-c2c(C(=O)O)[n+]([O-])c3ccccc3[n+]2[O-])cc1 101519354 OBOVCSADAFZKLA-UHFFFAOYSA-N 326.264 1.170 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@@H](O)[C@@H](C)C3=O 2356323457 LFJLFBLBXBXDBL-CDROGQJLSA-N 340.331 1.839 0 1 EDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@H]23 2356511766 HKODIGSRFALUTA-HEWDHTHVSA-N 335.400 1.193 0 1 EDAF CCOC(=O)c1nc(NCCCN2CCCC2=O)c2c(C)noc2n1 21646152 RNCXUDTYFHECPR-UHFFFAOYSA-N 347.375 1.527 0 1 EDAF CC(C)[C@@H](CNO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 26260594 GBVOYECWDKSNKD-HIFRSBDPSA-N 333.388 1.531 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12 4235879 PKHBUSHOLBAIIY-MRXNPFEDSA-N 341.411 1.872 0 1 EDAF biogenic CCCCNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccco2)n1 82142800 KTEVTJMZIKYXBQ-UHFFFAOYSA-N 345.403 1.815 0 1 EDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)O[C@H]2CN(C)[C@H]3C1)OCO5 238732666 KLJOYDMUWKSYBP-VLNMDUJLSA-N 331.368 1.332 0 1 EDAF CC(C)(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21 144066058 HCSITEIUSFRJGV-UHFFFAOYSA-N 339.359 1.526 0 1 EDAF Cc1ccc(N2C[C@H]3OCCN(Cc4csc(C)n4)C[C@@H]3C2)nn1 299843687 WMCJSORWZSWDNN-GDBMZVCRSA-N 345.472 1.887 0 1 EDAF NC(=O)[C@H]1CC2(Cc3c(-c4ccc(Cl)cc4)n[nH]c31)OCCO2 299861485 IHENBLFNXPSWEV-LBPRGKRZSA-N 333.775 1.988 0 1 EDAF Cc1cccnc1C(=O)N1CCCC[C@H]1c1[nH]ncc1S(C)(=O)=O 299850825 MYRRDIKKHVTGSX-LBPRGKRZSA-N 348.428 1.884 0 1 EDAF CCCc1[nH]c2c(C(=O)O)cccc2c1C(=O)N[C@H]1CCOC1=O 587638821 VXAUCHLVNXNERN-LBPRGKRZSA-N 330.340 1.864 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(N)ncc3[nH]2)cc1 586926359 OMGDPKZLISKIIG-UHFFFAOYSA-N 344.396 1.759 0 1 EDAF CCCC[C@H](CN(O)C(N)=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819886 WQEWYIKQXRBNQZ-VXGBXAGGSA-N 344.456 1.182 0 1 EDAF Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)ncc3c2)cn1 1857562379 RGOQYMPJSKAKLW-CQSZACIVSA-N 335.371 1.020 0 1 EDAF O=C1NCCn2c(C3CCN(C(=O)C4CC4)CC3)nc3cncc1c32 1857617171 OQEHIVNEJLYMKI-UHFFFAOYSA-N 339.399 1.291 0 1 EDAF COc1cc(OC)nc(NC(=O)NC(=O)c2c(F)cccc2F)n1 28565076 DCEFSMPBYUORLH-UHFFFAOYSA-N 338.270 1.734 0 1 EDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCC3)C[C@H]12 29394849 QCPOATRLAWJRIP-NQMVMOMDSA-N 342.442 1.008 0 1 EDAF CCCN1CC2(CCN(C)CC2)C[C@@H]1C(=O)NCCn1cccn1 72433529 XZIDKONVKCKAFP-MRXNPFEDSA-N 333.480 1.196 0 1 EDAF Nc1ncc(-c2cncc(NS(=O)(=O)c3ccccc3)c2)cn1 73167224 DFBMXBWVMGQTRN-UHFFFAOYSA-N 327.369 1.922 0 1 EDAF CCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210451 WJBZJLAFRBOHCK-CYBMUJFWSA-N 328.372 1.393 0 1 EDAF NC[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1 82155053 XYTDDDZEIXYDNO-AWEZNQCLSA-N 339.399 1.281 0 1 EDAF in-vitro Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(CCO)nc1 145410437 DFXMKSJGLYNZOD-UHFFFAOYSA-N 339.399 1.471 0 1 EDAF CSc1nc(N)c2cc(Cl)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1 96902846 LGDBIWLZUOCMOO-LKEWCRSYSA-N 330.797 1.030 0 1 EDAF N=c1nn[nH]n1Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105362 ZPOHYIGMGQNYLR-UHFFFAOYSA-N 328.335 1.894 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1cnc(N)n1 587872384 KXNJTVZOAKCYDK-UHFFFAOYSA-N 330.323 1.602 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@](CCO)(c1ccc(O)cc1)NCC2 962920501 BMQYIIRLPJADQO-HXUWFJFHSA-N 340.423 1.866 0 1 EDAF COc1cc2c(cc1OC)-c1nn(CCCC(=O)O)c(=O)cc1CC2 13604593 JRJAGDNFPQPNEN-UHFFFAOYSA-N 344.367 1.891 0 1 EDAF Cc1cccc(-c2cn([C@@H]3O[C@H](CO)C[C@H]3O)c3ncnc(N)c23)c1 1857574355 OLTXGIIQNVRGCR-WPKBUWHJSA-N 340.383 1.630 0 1 EDAF O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2ccncc2n1 146547577 ROFRAKIBSAFCKG-UHFFFAOYSA-N 347.378 1.912 0 1 EDAF O[C@@H]1CC(CNCc2nccs2)(COc2cccnc2)C[C@H]1O 2356381346 JOTAYOHYNJDTIE-ZIAGYGMSSA-N 335.429 1.209 0 1 EDAF CCc1nn(CC(=O)NC(C)C)c(=O)c2cc3c(OC)cccc3n12 6749816 QAYPGCPARXWIQV-UHFFFAOYSA-N 342.399 1.745 0 1 EDAF O=C1CN2[C@@H]3CC(OC(=O)[C@@H]4CNc5ccccc54)C[C@@H]2CC1C3 100961571 AUTMMRXGMHRYPS-SAHXZQTASA-N 326.396 1.933 0 1 EDAF O=c1cnn(-c2cc(Cl)c(N3CCOCC3)c(Cl)c2)c(=O)[nH]1 26018699 RUPVJFYUZFCUCB-UHFFFAOYSA-N 343.170 1.064 0 1 EDAF O=C(NCc1ccc2c(c1)OCO2)c1c(O)n2ccsc2nc1=O 100562843 LFGRDMOIETXCKP-UHFFFAOYSA-N 345.336 1.120 0 3 EDAF O=C(O)CCNC(=O)c1cccc(C(=O)NCCC2CCNCC2)c1 29487807 FKNPRJUEKFKYCD-UHFFFAOYSA-N 347.415 1.011 0 1 EDAF Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CCO)CC1 26576515 ALLHAQPRFMVUDM-UHFFFAOYSA-N 344.394 1.304 0 1 EDAF CS(=O)(=O)N(Cc1ccc2[nH]c(=O)c3cccn3c2c1)C1CC1 63298058 MIKAKZKNMYZLDX-UHFFFAOYSA-N 331.397 1.705 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356691936 BQBJPUJMIOEUKT-KLHDSHLOSA-N 337.416 1.581 0 1 EDAF O[C@@H]1[C@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@H]1Oc1ccccc1 2356820433 FKWIBBBONPXVFN-DZVNLGKHSA-N 328.368 1.103 0 1 EDAF CC1=C2C(=Nc3ccc(F)cc3N=C2N2CCN(C)CC2)NN1C 39336560 PHJXRGDWGHAIHA-UHFFFAOYSA-N 328.395 1.871 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CCC[C@@H]4C)nn3C)nc12 210589838 QOZXHVLVJINRFE-NSHDSACASA-N 340.435 1.644 0 1 EDAF CC(C)n1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82206026 NWLMPRYGDFMLCQ-VXGBXAGGSA-N 332.404 1.849 0 1 EDAF CC(C)[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1 84739723 BKGOJJMSFNDNJN-OAHLLOKOSA-N 325.416 1.724 0 1 EDAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3cc(Cl)ccc32)O1 199354642 PSNDCFROCWVOJF-BVUBDWEXSA-N 328.792 1.349 0 3 EDAF O=C(NCc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1 96187271 GCPKENLVOIWBDZ-BZUAXINKSA-N 339.399 1.314 0 1 EDAF CC(C)NC(=O)N(C)C[C@H]1Oc2ncccc2C(=O)N(C)C[C@@H]1C 95662944 KVVNGZACTYFDQU-GXTWGEPZSA-N 334.420 1.601 0 1 EDAF Cc1noc(C)c1CN1C[C@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1 299842149 JOKYWDFNXMAIAX-KBPBESRZSA-N 327.388 1.285 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3nccc(Br)c3[nH]2)c1 586929758 IWZBYODPSSXLFP-UHFFFAOYSA-N 342.178 1.363 0 1 EDAF CC1=C[C@]2(C(OCC(=O)O)=CO1)c1ccsc1CCN2C(N)=O 962707657 PWJVCDHVFVRYNS-OAHLLOKOSA-N 336.369 1.757 0 1 EDAF O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H]1CCOC1 11870630 IOIHFFSFZFLAIF-UONOGXRCSA-N 325.368 1.600 0 1 EDAF O=C(c1ccc(N2CCCC2)c(OCC2CC2)n1)N1CC2(COC2)C1 150267399 FOQTVEDUVINWEI-UHFFFAOYSA-N 343.427 1.943 0 1 EDAF O=C1N=C(N2CCNCC2)N/C1=C\c1ccc2c(c1)Cc1ccccc1-2 205305043 UXXHLVILFLCPNZ-UNOMPAQXSA-N 344.418 1.990 0 1 EDAF O=C(N[C@H]1CCNC1=O)c1cnc2cc(OC(F)(F)F)ccc2c1 1857568392 KXBYPRMEZAIPIL-NSHDSACASA-N 339.273 1.752 0 1 EDAF Cc1ccn2nc(S(=O)(=O)Nc3cccc4ncccc34)nc2n1 103286434 BFYHUVMCBVLADN-UHFFFAOYSA-N 340.368 1.782 0 1 EDAF O=C(O)CC=CC[C@H]1[C@H](CCC(=O)CCC(=O)O)C(=O)C[C@H]1O 2356527995 QRKPLLLQZJCOLR-RWMBFGLXSA-N 326.345 1.188 0 1 EDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1cccc(N)c1 73168842 OCNXPXPYVLZTMV-MRXNPFEDSA-N 333.413 1.428 0 1 EDAF C[C@@H]1CC(=O)NN=C1c1ccc(OCC(=O)N2CCCCC2)cc1 49034099 RLWBIZCIXGIKJB-CYBMUJFWSA-N 329.400 1.938 0 1 EDAF COCCCNc1nc(N2CCN(c3ncccn3)CC2)ncc1C 82203356 NRACSHAEYHJIGZ-UHFFFAOYSA-N 343.435 1.350 0 1 EDAF COC(=O)c1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cn1 587128933 UPVHIKHURIWDKW-UHFFFAOYSA-N 345.269 1.787 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(O)nc(S)nc2[nH]1 587226229 XGPSUFCPMYXVTC-QMMMGPOBSA-N 345.384 1.431 0 1 EDAF C/C=C/C/C=C/Cc1cc2c(O)nc(O)nc2nc1[C@@H]1O[C@@H]1C(N)=O 587555105 NWAYQXFUINZCJT-SIWUDKRJSA-N 342.355 1.426 0 1 EDAF N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 3802235 VUMRNUPUQAZDBX-VIFPVBQESA-N 331.347 1.711 0 1 EDAF CC(C)NC(=O)CCCN1C(=O)CCn2nc(-c3cccn3C)cc21 8609559 CYIIATCFOKVQRQ-UHFFFAOYSA-N 343.431 1.930 0 1 EDAF COc1cc(C[C@@H](C)NN)c(OC)cc1I 26016437 SJRPTJCFOILFJD-SSDOTTSWSA-N 336.173 1.703 0 1 EDAF CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(N2CCOCC2)c1 61924024 HIMFBKWEDKZGIP-WDSOQIARSA-N 345.443 1.678 0 3 EDAF CN1CCN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1 33729386 DDSQWBVJIMWNJQ-UHFFFAOYSA-N 332.400 1.583 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCCN2CCOC[C@H]12 40555091 RBUCRYZIRXSCST-ZIAGYGMSSA-N 339.823 1.524 0 1 EDAF COc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1 95553929 DYLZJJGYKQIVGK-UHFFFAOYSA-N 339.359 1.980 0 1 EDAF COc1cccc([C@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)c1 587401434 XZBMUPMZTJJTSY-SFHVURJKSA-N 329.352 1.757 0 1 EDAF N[C@@H](c1nc2cc(Br)cc(C(=O)O)c2[nH]1)C1COC1 587255366 FLWWXCKSIIYGAI-SECBINFHSA-N 326.150 1.670 0 1 EDAF Nc1nc(O)c2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2n1 587135178 UXTQSQNBTMOPCO-UHFFFAOYSA-N 331.254 2.153 0 1 EDAF Nc1nc(O)c2nc(CCNc3ccc(Br)cc3)[nH]c2n1 586994757 BEMBWSSYRMILGW-UHFFFAOYSA-N 349.192 2.058 0 1 EDAF COC(=O)C[C@@H](C(=O)OC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587400897 UCJGRXGJRKMFAE-GTNSWQLSSA-N 335.356 1.653 0 1 EDAF CC(=O)O[C@@H]1CC[C@]2(SC(=O)Cc3ccccc3)C(=O)NC(=O)[C@H]12 1772614434 YHEAIPMYCCPPFX-HACGYAERSA-N 347.392 1.226 0 1 EDAF CC(=O)N[C@@H](Cc1ccc(O)cc1)CN1C(N)=NC[C@@H]1CC(C)C 15924640 FKHOTVSZZYVRFR-HOTGVXAUSA-N 332.448 1.484 0 3 EDAF Cc1cc(C)cc(C(=O)O[C@@H]2C=C[C@H](n3ccc(=O)[nH]c3=O)C2)c1 169327493 MKFDSMCDCMFJSY-LSDHHAIUSA-N 326.352 1.880 0 1 EDAF CC[C@@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@H]31 169355018 WYDZMORYICOMBG-OHASIVJPSA-N 328.456 1.502 0 3 EDAF CC(C)COc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 1541374 AXDCZCJENGHNOG-UHFFFAOYSA-N 348.399 1.129 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@]4(O)[C@H](C2)N(C)CC[C@]314 100788984 JEMZCESXHFWXQC-WYCDILJVSA-N 329.396 1.294 0 1 EDAF Sc1c2ncnc-2ncn1CCSC1=NC=NC2=NC=N[C@H]21 103938958 OLHVNOHDEHRXLZ-SSDOTTSWSA-N 330.402 1.049 0 1 EDAF c1ccc2c3c([nH]c2c1)CN[C@H](Cn1cc(Cn2ccnc2)nn1)C3 64512416 WPDAOFRYZDGNFS-ZDUSSCGKSA-N 333.399 1.719 0 1 EDAF CCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NC(C)C)nn1 2356301835 YVYVSWNXKRHBEX-DJIMGWMZSA-N 333.480 1.856 0 1 EDAF CC(C)C[C@H]1COc2cccc(N(C)CCO)c2S(=O)(=O)N1 96020871 DUTKQIDWKARNOB-LBPRGKRZSA-N 328.434 1.201 0 3 EDAF COc1cncc(-c2cccc(C3=N[C@H]4C(C(N)=O)=CC=C[C@@H]4N3)c2)c1 96916080 VGRUGTFLZSMSFQ-ROUUACIJSA-N 346.390 1.826 0 1 EDAF O=C(O)C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1 95907728 VXRNUGHLEKMVAC-XWIASGKRSA-N 344.314 1.470 0 1 EDAF CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95797211 MCKMLPQFFKXHQY-PMPSAXMXSA-N 326.437 1.118 0 1 EDAF COCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]21 25410489 AMZVMWSWFPZJFY-GDBMZVCRSA-N 345.399 1.482 0 1 EDAF biogenic C1CCN(CCO[C@H]2CC[C@H]3[C@@H]2OCCN3CC2CCOCC2)C1 299842301 FSXBCCBNLGGFGN-FHWLQOOXSA-N 338.492 1.757 0 1 EDAF COc1cc(C)c(N)c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587248577 BMGNJGZVMCRSLT-UHFFFAOYSA-N 332.385 1.777 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@H](O)[C@H](O)CO)N1 587827537 JZUNZDFWRUOHJW-SPEPIWJRSA-N 348.212 1.268 0 1 EDAF Oc1ncnc2[nH]c(-c3nccnc3I)nc12 587186759 SESRJMFRTNBLGX-UHFFFAOYSA-N 340.084 1.120 0 1 EDAF CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S@@](C)=O)n3)n2n1 1772647009 MQUIMJBWAKAKBG-CCGUKBGLSA-N 346.416 1.107 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O 13649274 AKLKDHLCSQCLFE-WPRPVWTQSA-N 344.346 1.119 0 1 EDAF O=C1COc2ccccc2N1C[C@H](O)CN1CCc2ccccc2C1 209714155 MKPJKVGPXKISSC-QGZVFWFLSA-N 338.407 1.831 0 1 EDAF CCN(c1ccc(-c2csc(CC(N)=O)n2)cc1)S(C)(=O)=O 8042311 LNVVYHUROINQSR-UHFFFAOYSA-N 339.442 1.624 0 1 EDAF C[C@@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 100589946 KMIAQYNPLUUBOZ-GUBZILKMSA-N 347.396 1.125 0 1 EDAF CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@@H]1O 100296858 CJDRUOGAGYHKKD-IQMIXAGUSA-N 326.440 1.555 0 1 EDAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1O)CC2 28233037 MNECXAQPOPQUGS-SJORKVTESA-N 329.444 1.718 0 1 EDAF CCOC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 26567663 ABOWOTYIWMBXME-UHFFFAOYSA-N 344.414 1.664 0 1 EDAF Cc1cc2c(c(-c3cncc(C(=O)N4CCCC4)n3)c1)O[C@@H](CN)C2 67713382 UUUJAGTWEVBSCI-CQSZACIVSA-N 338.411 1.950 0 1 EDAF C[C@H](CNC(=O)Cc1ccccc1)NC[C@@H](O)COc1ccccc1 28755869 YBVHNIFPQHXKEI-SJLPKXTDSA-N 342.439 1.763 0 1 EDAF Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CC(O)C3)n2)cn1 211020787 ANEQDQCTWAKZMN-UHFFFAOYSA-N 347.382 1.397 0 1 EDAF CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1 75502860 JTBLLBRXTOEAIZ-UHFFFAOYSA-N 331.460 1.685 0 1 EDAF OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1OCc1ccccc1 40567600 FMIWFTLMPOEOLG-PXTPFGJHSA-N 344.407 1.296 0 1 EDAF CN(C1CCOCC1)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)no1 141825382 MEETXXBYCWNNFR-UHFFFAOYSA-N 339.436 1.772 0 1 EDAF N[C@@H](CCC1=CN2CCCC[C@@H]2[C@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 238736221 FCKFWNBMOKKZJC-ZOBORPQBSA-N 335.404 1.235 0 1 EDAF CC(C)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@]2(C)[C@H]13 231196637 KDORDIOOUCRJPK-FULTWQMZSA-N 346.379 1.130 0 1 EDAF CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95677854 TWVDNKQJDYICCW-LZWOXQAQSA-N 336.436 1.226 0 1 EDAF COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](NC(C)=O)C3)cn2)cc1 253678048 PUVVKKBHOWNLRX-GASCZTMLSA-N 342.399 1.913 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CCNC4)ncc23)ccn1 261185751 XJKVRTFGZRNZOE-LBPRGKRZSA-N 337.387 1.812 0 1 EDAF Oc1nc(O)c2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2n1 587119248 RSORVOQGWRKMBH-UHFFFAOYSA-N 340.265 1.905 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c[nH]c(=N)[nH]c-3n2)cc1 586940721 DITBJKJQUJWQDA-VOTSOKGWSA-N 344.400 1.116 0 1 EDAF N[C@@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@@H]1c1ccccc1F 587153781 CVXLVGYMTJZGDC-HWPZZCPQSA-N 346.387 1.691 0 1 EDAF Nc1cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)ccc1CC(=O)O 587249809 NJWLIDBGEDUAQT-UHFFFAOYSA-N 338.323 1.770 0 1 EDAF CCOC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@]12NCCc1nc3ccccn3c12 962985841 HUAWIGABHUCOHE-UVIMBBFXSA-N 341.411 1.854 0 1 EDAF Cc1c(O)ccc2c1[C@](Cc1ccccn1)(C(=O)O)N[C@H](C(=O)O)C2 963512491 WYBKXSQQIPPXQT-SCLBCKFNSA-N 342.351 1.217 0 1 EDAF C[C@H]1N=C2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)[C@@H]2N1C 169712875 DXGLKASDSDAWPQ-XHDPSFHLSA-N 330.411 1.587 0 1 EDAF CO[C@]12C[C@@]3(CC[C@H]1O)CC(=O)c1c4c3c(c(O)cc4cc[n+]1C)O2 165825147 BUAKFYPDJWNJMI-ZNOIYHFQSA-O 342.371 1.474 0 1 EDAF CS(=O)(=O)N1CCO[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)C1 1857547344 NCPHWVOQQYQRCF-LLVKDONJSA-N 336.772 1.078 0 1 EDAF Cc1cc(=O)cc2c3c1[C@@H]1O[C@@H]4[C@@H](C)[C@]5(CC2)C(=O)O[C@H]4[C@]1(O)[C@@H]35 1857635151 MEWOMXWUJQODIA-GQQVOQNMSA-N 326.348 1.131 0 1 EDAF COC(=O)[C@H]1[C@H](c2ccccc2F)[C@@H](C(=O)OC)C(=O)C[C@@]1(C)O 200270 GXGFXPWIXGOCLF-UMPJEAMMSA-N 338.331 1.212 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@@H](O)[C@H](C)C3=O 2356323459 LFJLFBLBXBXDBL-WKCGYXPWSA-N 340.331 1.839 0 1 EDAF NCCCCC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O 100388537 MPWDPAQFLUEGPH-ZDUSSCGKSA-N 332.404 1.568 0 1 EDAF endogenous,in-vitro CCCn1c(=O)c2nc([C@H]3CC[C@H](CO)CC3)[nH]c2n(CCC)c1=O 101106589 HHQNZNMFDUUTOQ-BETUJISGSA-N 348.447 1.972 0 1 EDAF N=C(N)c1ccc([C@@H]2Cc3cc(C(=N)N)ccc3S2(=O)=O)cc1 27879801 SCDXVTQNHMOPSG-AWEZNQCLSA-N 328.397 1.326 0 1 EDAF CC(=O)NC[C@@H]1CC(c2cc(F)c(N3CCOCC3)c(F)c2)=NO1 26820877 CYYHRXRIXCOJRE-LBPRGKRZSA-N 339.342 1.431 0 1 EDAF CN(C)CCN1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC1=O 2356810860 BCDZUHDILFAVTO-ZWKOTPCHSA-N 343.471 1.949 0 1 EDAF O=C1c2[nH]cc3c2C2=C4[C@@H]1N[C@H]1C[C@@]45C[C@@H]([C@H](O)C=C5S1)N2CC3 2356855875 RUEIQJKUVVRMSZ-OHWMGSSZSA-N 339.420 1.232 0 1 EDAF CC[C@@H](CO)[C@@H]1C[C@@H]2N[C@@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@@H](O)[C@H]13 195456680 WYDZMORYICOMBG-VRAAKDFMSA-N 328.456 1.502 0 1 EDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(O)nc(S)nc2[nH]1 587043707 UNOAVTKPTRDLQJ-ZCFIWIBFSA-N 339.446 1.967 0 1 EDAF COc1cc2c(cc1OC)[C@@H](c1cn3c(n1)CNCC3)N(C)[C@H](C)C2 962569908 HEEHVGLIEUOHMZ-BLVKFPJESA-N 342.443 1.969 0 1 EDAF Cc1c(O)ccc2c1[C@H](c1cncc3c1NCCO3)N[C@H](C(=O)O)C2 963494213 YJYQMXRDJNZVPF-SJCJKPOMSA-N 341.367 1.588 0 1 EDAF C[C@H](c1ccccc1)N1C(=O)[C@@H](O)[C@H]1[C@H](CO)OCc1ccccc1 5840829 OKJBLVRSSTUJEE-FDPIWHGQSA-N 341.407 1.897 0 1 EDAF CN1C(=O)[C@H]2N[C@H](/C=C/c3cccc(Cl)c3)N(C)[C@H]2N(C)C1=O 169351000 JTPRUPCZQCGCFK-PLHAMHPESA-N 334.807 1.433 0 1 EDAF Cc1ncc2c(c1-c1noc(CCCN3CCCC3=O)n1)CCNC2 20600254 RTERRXIUJWEERZ-UHFFFAOYSA-N 341.415 1.641 0 1 EDAF NS(=O)(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1 26644489 IEEIVYCHUYUIRB-UHFFFAOYSA-N 327.369 1.930 0 1 EDAF Cc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2CC2)cc1 61928799 GYHNODCAKWENIX-INIZCTEOSA-N 336.413 1.201 0 3 EDAF O=C(Nc1cccc(Cl)c1)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 40952872 ZCSUHJDWLQLDNG-IRCOFANPSA-N 344.707 1.632 0 1 EDAF CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 42922346 YXEJQPFFXDOKCX-OALUTQOASA-N 340.423 1.847 0 1 EDAF O[C@](CNCc1ccccn1)(Cn1cncn1)c1ccc(F)cc1F 40865294 PJVJBTHKMYHOKF-QGZVFWFLSA-N 345.353 1.629 0 1 EDAF CN1C(=O)[C@H]2[C@H](N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O 40937233 SIKKJYKLUJCDNQ-GODNBWANSA-N 332.791 1.916 0 1 EDAF in-vivo O=C(c1cnc(N2CCOCC2)nc1-c1ccco1)N1CCOCC1 82141983 FFEAFVSHBSABOL-UHFFFAOYSA-N 344.371 1.046 0 1 EDAF COc1cc(-c2cc([C@H](O)C3CC3)n3ncnc(N)c23)ccc1CO 224954874 CETAVAHOOHFRIY-QGZVFWFLSA-N 340.383 1.923 0 1 EDAF Nc1c(NC(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 95920861 DBKMVZKVOWRXSU-UHFFFAOYSA-N 336.351 1.419 0 1 EDAF in-vitro COCCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1 147835530 AYDUTYVLGUMPSM-UHFFFAOYSA-N 342.403 1.384 0 1 EDAF O=C1NC(=O)N(Cc2ccco2)[C@H]2NCN(Cc3ccccc3)C[C@H]12 618011962 KKIPSVQRKDQDOG-JKSUJKDBSA-N 340.383 1.337 0 1 EDAF C[C@]12C(=O)O[C@@H]3C[C@H]4[C@H]5OC(=O)C=C5CC[C@H]4[C@]4(CC[C@@]1(O)OC4)[C@@H]32 473129472 HBULZWGUSKUARX-HPUAOUBNSA-N 346.379 1.315 0 1 EDAF NS(=O)(=O)c1ccc(N2N=C(C(=O)O)C[C@@H]2c2ccco2)cc1 653801634 SGFDRXFSTYSPJK-GFCCVEGCSA-N 335.341 1.319 0 1 EDAF COc1cccc(-c2cnnc(NCCCN3CCCC3=O)n2)c1 15065458 RCVONAQUYBIHRJ-UHFFFAOYSA-N 327.388 1.972 0 1 EDAF O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)NC1CCCCC1 6917274 AUFLSWDJYDCNQT-UHFFFAOYSA-N 340.449 1.117 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)C(C)(C)N1 101117050 OKJAXLNLCYSSQI-BETUJISGSA-N 347.459 1.365 0 1 EDAF Cc1nc2ccccc2c(=O)n1NC(=O)[C@H]1Nc2ccccc2C1=O 103164093 VWLWDHASLRECGB-HNNXBMFYSA-N 334.335 1.452 0 1 EDAF COc1ccccc1N1CCN(C/C=C/CN2C(=O)CCC2=O)CC1 28385398 LPHGHPDNMQWAKP-SNAWJCMRSA-N 343.427 1.522 0 1 EDAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1 82195991 NFPGFEHLYFAWDB-UHFFFAOYSA-N 326.356 1.816 0 1 EDAF Cc1cc(C(=O)N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCOCC3)C2)c(C)[nH]1 96065174 GBFPUXOBYNNRIX-JQHSSLGASA-N 347.459 1.583 0 1 EDAF C[C@H](O)[C@@]12CN(C)[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 257452304 JDFOFHZAWHYLEB-OLTMJRCWSA-N 340.423 1.222 0 1 EDAF CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@H]21 253961083 WHQLYJSNDOIVHJ-APNQJHFZSA-N 334.372 1.257 0 3 EDAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587440598 PBLOHOBURUFJSO-NNIFYNTASA-N 329.352 1.264 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cnc(Cl)[nH]c-2n1 586944030 FOBIETGDSXNQEK-UHFFFAOYSA-N 341.780 1.576 0 1 EDAF COc1cccc([C@@]2(C(O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587444904 XAJLYWPKMPAOPA-AUUYWEPGSA-N 342.347 1.657 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1c(C)nn(C)c1C)O2 587389726 IZGQTCPUXDXJQB-KRWDZBQOSA-N 329.356 1.873 0 1 EDAF CN(C)C(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772655927 XDKMXFDMXLBARP-UHFFFAOYSA-N 339.399 1.606 0 1 EDAF COC(=O)[C@]12CCC(=O)N1[C@H](C(=O)O)Cc1c2[nH]c2ccccc12 5542021 TXHFQIUBBZKGAF-YVEFUNNKSA-N 328.324 1.168 0 1 EDAF O=C(NCc1cnn(-c2ccccc2)c1)[C@H]1CCC(=O)N(C2CC2)C1 11840514 LUJQTUCOKWKCPO-HNNXBMFYSA-N 338.411 1.890 0 3 EDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)[C@@H](C)CC 13537046 HCVHTIQDTZGXED-MJBXVCDLSA-N 329.441 1.260 0 1 EDAF CCCC(=O)O[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12 17194651 NJJNAEMZQBLYRV-JWZAGAIZSA-N 330.377 1.726 0 1 EDAF CC[C@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@H]24)[C@@H](O)[C@H]31 2356331348 WYDZMORYICOMBG-UXYSNUDESA-N 328.456 1.502 0 1 EDAF O[C@@H]1[C@@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356294511 CEDIWKXZNYUDGW-ITGHMWBKSA-N 329.347 1.076 0 1 EDAF CCCn1c(=O)c2nc(C3=C(C(=O)O)CCC3)[nH]c2n(CCC)c1=O 100649471 NCXBTLIXNVJPLZ-UHFFFAOYSA-N 346.387 1.728 0 1 EDAF CCNC(=O)NC[C@@H]1O[C@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O 2356300103 LBSJFFMMJHEBRR-IHRRRGAJSA-N 339.436 1.742 0 1 EDAF CC1(C)OC(=O)c2c1ccnc2Nc1ccc(S(N)(=O)=O)cc1 103252049 CCYJTYKXFKVEHV-UHFFFAOYSA-N 333.369 1.878 0 1 EDAF CC[C@H](C)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O 26577780 UTXAQCACVWJEPE-JOYOIKCWSA-N 345.373 1.026 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3c(C)noc3C)[C@H](O)[C@H]2O)n1 2356780177 OAKIRGKFCCKGBQ-IKICRFKJSA-N 347.415 1.274 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@@H](O)[C@@]34C[C@@]23O[C@H]1C[C@@]3(CO)C(=O)O4 2356811687 BQAANQJBTMDRLQ-TXTJFPOBSA-N 334.412 1.709 0 1 EDAF CN(C)[C]1C=CC(c2noc([C@@H]3CCCN3c3ncccn3)n2)=CN1 2356826656 RXBDQECUHFLTCU-ZDUSSCGKSA-N 338.395 1.752 0 1 EDAF C[C@@H]1CC(=O)[C@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O 14616092 HRKDTQUJICJRIH-VUXJGSIMSA-N 340.331 1.099 0 1 EDAF biogenic,in-vitro CCC(=O)N1CCc2[nH]cnc2C12CCN(C[C@H]1CCOC1)CC2 95506524 AQKLVJVKKGJWBY-CQSZACIVSA-N 332.448 1.532 0 1 EDAF O=C(NC[C@@H]1Cn2nnc(-c3ccsc3)c2CO1)c1ccc[nH]1 96100594 SWLQDAPZCKFQHZ-LLVKDONJSA-N 329.385 1.664 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)CC(F)(F)F 618014890 LDVDDNQZOQQNCP-CWSCBRNRSA-N 344.337 1.215 0 1 EDAF CCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccccc1OCC(N)=O 621474197 FCYGJPFXLMIDAT-JNINTMOKSA-N 349.412 1.747 0 1 EDAF O=C(CC1CC1)N[C@H]1CN(Cc2ccccn2)C[C@H]2CCCO[C@@H]12 299842107 DEVPLJYPGZTFCV-HHXXYDBFSA-N 329.444 1.977 0 1 EDAF COc1cc2ncnc(-n3[nH]c(-c4cccnc4)nc3=N)c2cc1OC 653792854 BSSZKJAJHXRISB-UHFFFAOYSA-N 349.354 1.702 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(OCc3ccccc3)cc2[nH]1 586942713 PFHHHLPMFZULSZ-UHFFFAOYSA-N 346.412 1.696 0 1 EDAF Nc1cc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)ccc1CC(=O)O 587250153 IWKANROMDVHYEW-UHFFFAOYSA-N 347.352 1.686 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 586951014 QAMGFADCCBBBSX-UHFFFAOYSA-N 337.386 1.386 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cccc(Br)c2[nH]1 587970333 FVEPCGZTONOPPO-RNLVFQAGSA-N 325.118 1.824 0 1 EDAF COC(=O)Nc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cn1 587244716 JHXDACHIKZSQJM-UHFFFAOYSA-N 336.315 1.779 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)[C@H]2C=C[C@H]1C[C@@H]2C(=O)O 962930809 ZBXXHINRCBZMLG-XMDUPGNXSA-N 326.396 1.636 0 1 EDAF CNC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C 1772582578 UUOCSDPHMVRGPI-UHFFFAOYSA-N 347.329 1.543 0 1 EDAF Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169298702 GCGMPWGQRXTVMA-XYTFPVCRSA-N 343.379 1.983 0 1 EDAF COc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 169301779 QBIXQUUWHHOLLI-CBMNGVKYSA-N 345.351 1.375 0 1 EDAF CCc1c(N2CCN(Cc3ccccc3C)C(=O)C2)cnnc1O 1857572121 NAORZVNLFXHGMH-UHFFFAOYSA-N 326.400 1.902 0 1 EDAF O=C(CN1CCN(c2ncccn2)CC1)Nc1nc2ccccc2[nH]1 1857641889 MSYMHPDCYJAMLH-UHFFFAOYSA-N 337.387 1.114 0 1 EDAF NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1 3591119 ZFNCKGXGCCDDFN-UHFFFAOYSA-N 326.324 1.542 0 1 EDAF in-vivo CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2C 6919129 SSPYXCMVQNAZGZ-UHFFFAOYSA-N 338.385 1.267 0 1 EDAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100375693 CJDRUOGAGYHKKD-HHRMTQJUSA-N 326.440 1.555 0 1 EDAF O=C([C@@H]1C[C@H](N2CCc3cc(Cl)ccc32)CN1)N1CCSC1 28640521 DAXKCCJCLPRCJB-KBPBESRZSA-N 337.876 1.966 0 1 EDAF Ic1ccc([B-]2(c3ccccc3)NCCO2)cc1 170186624 JJJUKKPIBFVZOE-UHFFFAOYSA-N 349.988 1.467 0 1 EDAF O[C@H]1[C@H](O)CO[C@@H](n2cc(Cc3ccccc3)c3ccccc32)[C@@H]1O 66101321 XHXZFYDKODHTGJ-IYWMVGAKSA-N 339.391 1.844 0 1 EDAF CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 504647191 GMLREHXYJDLZOU-RVJFBUOYSA-N 327.380 1.418 0 1 EDAF biogenic CC(=O)OC[C@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 73198266 NHENFJHIBRLHCR-ZETCQYMHSA-N 331.781 1.351 0 1 EDAF Cc1ccc(NC(=O)[C@@H]2C(=O)c3ccccc3N(C)S2(=O)=O)cc1 211167930 QPESJAYQIVCBTR-INIZCTEOSA-N 344.392 1.965 0 1 EDAF CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(C(=O)O)cc23)c1 199023960 AYUVTOFTSPATMT-UHFFFAOYSA-N 347.356 1.308 0 1 EDAF CC(C)NC(=O)[C@]1(C)CSCC(=O)N1CCOc1ccccc1 199232399 OYRUBBKVSTXDDS-KRWDZBQOSA-N 336.457 1.924 0 3 EDAF CN(Cc1cccnc1)C[C@H]1OC[C@@H]2CCN(c3ncccn3)C[C@H]12 96064357 ZDNVTOYXVVLHEL-OKZBNKHCSA-N 339.443 1.845 0 1 EDAF O=C1CC[C@H]2[C@H](CCN2C(=O)[C@H]2CCCO2)N1Cc1ccncc1 96186408 WNHRXEBHUUMOPP-HRCADAONSA-N 329.400 1.353 0 1 EDAF CC(C)CN[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 25432405 VLXNNLUKHGQMGD-YQFWSFKMSA-N 344.415 1.929 0 1 EDAF biogenic O=C1CC[C@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cn2)NN1 618014435 OVAPFAWGTPLNOA-CYBMUJFWSA-N 330.319 1.735 0 1 EDAF CNC(=O)[C@@H](CC(C)C)N1CCC[C@@H]1C(=O)N(C)Cc1cccnc1 299843515 STIKFSFZKZYWGO-IAGOWNOFSA-N 346.475 1.665 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401608 UFPTVRYXEAYVBF-OSDKCGTLSA-N 344.411 1.937 0 1 EDAF COCC(=O)Cc1nc2ccc(I)cc2[nH]1 587563890 YKKDEGCWGRHHOK-UHFFFAOYSA-N 330.125 1.926 0 1 EDAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(N)ncc2[nH]1 587194162 NANPGVDKYRZVKW-JTQLQIEISA-N 334.424 2.058 0 1 EDAF Nc1nccc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587008035 GNYPVQSNBOABPN-UHFFFAOYSA-N 330.149 2.012 0 1 EDAF O=C(NCc1nc2nc(Br)c[nH]c-2n1)c1cscn1 587027899 JDAVMBFULRXMGG-UHFFFAOYSA-N 339.178 1.454 0 1 EDAF CC(C)c1nn(C)c2c1[C@]1(NCC2)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42 962912811 PLZICWTZCJTNGH-JYSNYQLPSA-N 339.439 1.727 0 1 EDAF Cc1ccn2c(=O)c([C@@H]3c4nn(C)cc4CCN3C)c(Cl)nc2c1 963956320 WCKUHBFLEXRSSL-OAHLLOKOSA-N 343.818 1.967 0 1 EDAF C[C@@H]1C=C(C(=O)N2CCOCC2)O[C@H](OCc2ccc(CO)cc2)C1 13656761 DTJHNFZEMDYJDS-KDOFPFPSSA-N 347.411 1.821 0 3 EDAF CCCC[C@@H](C[P@@H](=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819906 BCTDVQUSOMNJNX-NWDGAFQWSA-N 334.397 1.879 0 1 EDAF Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2C[C@@H]3CNC[C@@H]3C2)nn1 146689993 CCBCVDSDUWLFSE-GASCZTMLSA-N 348.410 1.895 0 1 EDAF C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@]2(C)[C@H]13 2356332813 JQEZXXRPUSQBOK-YWEIGVIMSA-N 334.368 1.210 0 1 EDAF NC(=O)C1=CNN2C1=N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 104027754 WQEVAJBULQGBCS-MNOVXSKESA-N 328.269 1.789 0 3 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3ccccc3C)C[C@@H](O)[C@H]2CO)n1 2356289421 VOBJXHAYIVSVKQ-VNTMZGSJSA-N 341.455 1.784 0 1 EDAF NC(=O)c1cc([C@@H](O)CNCCC(=O)c2ccccc2)ccc1O 27743596 RDECSGJCZOPENE-KRWDZBQOSA-N 328.368 1.387 0 1 EDAF CN1C(=O)[C@@H]2N[C@@H](/C=C/c3cccc(Cl)c3)N(C)[C@H]2N(C)C1=O 28526344 JTPRUPCZQCGCFK-UPPURNMVSA-N 334.807 1.433 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(CO)c3)c(F)c21 26271620 JYCOKAFIJJGIFH-UHFFFAOYSA-N 349.293 1.676 0 1 EDAF O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(CN1CCCC1)c1ccccc1 26838514 MQGIKBKSVZKOGG-UYAOXDASSA-N 344.455 1.607 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H](CCO)[C@H]1C[C@@H]23 2356648382 YMYGILADDTVCRX-HYIGOFEPSA-N 340.423 1.883 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N(C)C4CC4)nn3C)nc12 217361972 HJUCVPLGWMJKKL-UHFFFAOYSA-N 326.408 1.253 0 1 EDAF Clc1cccc(COc2nc(N3CCNCC3)nc3[nH]cnc23)c1 45393203 AOILUVBUHWCWKN-UHFFFAOYSA-N 344.806 1.995 0 1 EDAF Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)CC[C@]12CN(N=O)CCC2=O 49073129 XRWLIASITHFLDL-IAGOWNOFSA-N 328.372 1.421 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@H](N3CCOC3=O)CN1CC2 45337953 KDYHKCSEXBPFCA-RRFJBIMHSA-N 347.415 1.155 0 1 EDAF CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2ccco2)c1=O 25410045 ACNBUILLCXTCPT-OLZOCXBDSA-N 341.367 1.659 0 1 EDAF biogenic Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)s3)ccnc2[nH]1 95921116 AETIDEIXYCAWOW-UHFFFAOYSA-N 336.442 1.837 0 1 EDAF in-vitro O=C1CN[C@H](C(=O)NCCCc2ccc(Cl)cc2Cl)CN1 618014160 ISDFDQBDYJZGJT-LBPRGKRZSA-N 330.215 1.130 0 1 EDAF C=C(NC(C)=O)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587204498 VUFHWJBMENQFID-UHFFFAOYSA-N 336.417 1.700 0 1 EDAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587784208 FNWGKGAQEBZESI-UWVGGRQHSA-N 326.312 1.708 0 1 EDAF CNS(=O)(=O)NCc1nc2cc(Br)c(F)cc2[nH]1 586942027 GTXFCUVBGBAOHA-UHFFFAOYSA-N 337.174 1.018 0 1 EDAF CN1CCNC(=O)[C@H]1CC(=O)N1CC=C(c2ccc(F)cc2)CC1 13636540 OHQJLLVCUAONAC-MRXNPFEDSA-N 331.391 1.262 0 3 EDAF COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C 13816461 RJZZSCSWVGZKRO-KBMXLJTQSA-N 334.416 1.837 0 3 EDAF COCCNc1c(-c2[nH]cnc2C)nc2ccc(C(=O)OC)cn12 1857573059 IKIJVSZQZFIWKW-UHFFFAOYSA-N 329.360 1.878 0 1 EDAF CNC(=O)C1(N2CCC[C@@H]2C(=O)NCc2cccnc2)CCCCC1 2356298911 JUQIPYSNZAQGMD-MRXNPFEDSA-N 344.459 1.611 0 1 EDAF CC1=C(Sc2cccc(Cl)c2)[C@@H](COCCO)C(=O)NC1=O 102812763 RGRSOJUFXZMIHM-GFCCVEGCSA-N 341.816 1.988 0 1 EDAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C)CC2)cs1 2356307881 BAWAKEBOIICGFP-ZDUSSCGKSA-N 325.478 1.667 0 1 EDAF O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1cccs1 103199406 ICBRJMCZWZZSHX-LLVKDONJSA-N 332.406 1.883 0 1 EDAF Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] 102054641 SIWCWSFEUFMVIL-UHFFFAOYSA-N 327.315 1.484 0 1 EDAF N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)c1ccccc1F 26728046 DULPZMDKLICYRF-LSDHHAIUSA-N 332.331 1.343 0 1 EDAF CCOC(=O)C(C)(C)NC[C@@H](O)COc1ccccc1C(=O)OC 29209350 RIUWFNRBLOATHM-GFCCVEGCSA-N 339.388 1.144 0 1 EDAF CCCCCCNC(=O)Cn1cc(CCCc2c[nH]c(N)n2)nn1 64511868 HJTYZLPINXUMHQ-UHFFFAOYSA-N 333.440 1.455 0 1 EDAF COCCO[C@H]1CCN(c2cc(OC)ncn2)[C@H]1Cc1ccncc1 96200758 NKFRUTFSQSVSFQ-HOTGVXAUSA-N 344.415 1.733 0 1 EDAF COC[C@@H]1OS(=O)(=O)N[C@@H](CC(=O)SC(C)(C)C)[C@H]1C 263591734 MBNYXAQOZRSDIH-UTLUCORTSA-N 325.452 1.319 0 3 EDAF COC(=O)c1oc2c(c1C)-c1nc3nc(O)nc(O)c3cc1CC2 587560768 KDYLZNGETVYMMV-UHFFFAOYSA-N 327.296 1.890 0 1 EDAF COCCN1C(=O)C[C@@]2(C=C1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439907 XMLQLVWPDFEPHF-AUUYWEPGSA-N 343.379 1.964 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2c(O)nc(O)nc2[nH]1)C(C)C 586932116 AQPKKJCZRDUHOK-QMMMGPOBSA-N 343.409 1.181 0 1 EDAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cnncc3[nH]2)cc1 587228945 UNDQBGKMXWCIII-UHFFFAOYSA-N 340.343 1.851 0 1 EDAF CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 13684135 XEKJJHXPOFNLDM-UHFFFAOYSA-N 340.430 1.735 0 1 EDAF CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCNCC2)[C@@H]13 200460866 FPIIJNLABNRFGQ-DTZQYVILSA-N 332.444 1.337 0 1 EDAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)N1CCCC1 1857534068 BJAGLRQJFJPIDD-LLVKDONJSA-N 344.419 1.492 0 1 EDAF Cc1cc(-c2cccnc2)nn(-c2ccc(S(N)(=O)=O)cc2)c1=O 1857553896 CXRDMENMZMEEEV-UHFFFAOYSA-N 342.380 1.250 0 1 EDAF COCCNc1[nH]c(=NCCc2ccccc2OC)[nH]c2ncnc1-2 1857599352 GAWAFXAJCSFYAD-UHFFFAOYSA-N 342.403 1.448 0 1 EDAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]21 2356287916 RUCORVWBISIBCA-KMIFSXTFSA-N 329.462 1.928 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)CC3)nc21 29329556 CNYCPEPBOHNKFZ-UHFFFAOYSA-N 334.351 1.181 0 1 EDAF Cn1c(N2CCOCC2)nc2cc(C(=O)N[C@@H]3CC[C@@H](N)C3)ccc21 67954591 KDOCHQNWYXKQFP-ZIAGYGMSSA-N 343.431 1.020 0 1 EDAF CC(C)C(=O)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 22472642 CRKNQFUXNYQCSN-CAPFRKAQSA-N 343.427 1.839 0 1 EDAF COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccnc(OC)c2n1 27560893 IRGOHIIWPBHVGG-UHFFFAOYSA-N 349.368 1.752 0 1 EDAF CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2N(Cc1ccccn1)Cc1ccccn1 2356615579 HIZFOZAPCJDSHY-AKHDSKFASA-N 341.411 1.660 0 1 EDAF Cc1c([C@@H](C)NC(=O)c2ccc(=O)n(C)n2)cnn1-c1ccccn1 23191816 ISJWLVDWDPJNOK-LLVKDONJSA-N 338.371 1.160 0 1 EDAF CC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(N)=O)[nH]2)cc1 39241333 ODGNEMRNZTXCBW-LBPRGKRZSA-N 332.404 1.303 0 1 EDAF O=c1cc2c(nn1Cc1ccccc1OC(F)(F)F)CCNCC2 45300944 ZRVGMPRQJNHRBJ-UHFFFAOYSA-N 339.317 1.878 0 1 EDAF COc1cc2c(cc1O)C[C@H]1[C@@H]3C[C@@H](O)[C@@H](OC)C[C@@]23CCN1C 238769017 CARXYYOGTFJDBP-KYYHFZFISA-N 333.428 1.685 0 1 EDAF N=C1NC(=O)/C(=C\c2ccc(-c3ccc(C(N)=O)cc3O)o2)S1 95755623 ORHCTDKQDCMPSI-WUXMJOGZSA-N 329.337 1.890 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)c3cccs3)CCN2C1=O 36353888 USEQVDAUYUOJKB-FRRDWIJNSA-N 349.456 1.382 0 1 EDAF biogenic Nc1cccc(C(=O)O)c1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587249103 BTZNQNNQDLBGRX-UHFFFAOYSA-N 333.325 1.757 0 1 EDAF O=C(O)CNCCNCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587229085 NMIWXBMTBMNDQI-UHFFFAOYSA-N 334.273 1.485 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3ccc(CCO)cc3[nH]2)cc1 586930848 ZUXUDFLXHAWOOG-UHFFFAOYSA-N 345.424 1.530 0 1 EDAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(O)nc(O)nc2[nH]1 586962180 BQXKCXLQUYDTMO-ZCFIWIBFSA-N 334.361 1.812 0 1 EDAF C=C1C=C(C)N2NC([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)=NC2=N1 587437312 XJBXWCWTJVLJAY-WBMJQRKESA-N 336.351 1.817 0 1 EDAF COc1ccccc1C(=O)c1cnc(NC2CCNCC2)nc1N 14950225 ZJMXSDPJDCXSAG-UHFFFAOYSA-N 327.388 1.462 0 1 EDAF CNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 169704213 AOJFJIKCNFEJMA-AWEZNQCLSA-N 340.362 1.965 0 1 EDAF COC(=O)c1ccc2c(c1)[n+](=O)c(C(=O)OC(C)(C)C)c(C)n2O 205977575 DWTZMBNSXRXWEK-UHFFFAOYSA-N 335.336 1.843 0 1 EDAF COC(=O)c1c(O)ccc2c1[C@]1(Cc3ccccc3C1=O)[C@@H](O)O2 1663073 NYBWDQJIAPXAOO-ROUUACIJSA-N 326.304 1.566 0 1 EDAF CCOC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)OC)c3n2)CC1 104038430 QQLJCQYMVVLBAT-UHFFFAOYSA-N 348.359 1.145 0 3 EDAF C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C 104348985 FRQMNJFBOJQRAQ-DXCXEEBFSA-N 337.416 1.580 0 1 EDAF in-man C[C@@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 27428565 FGMMTZVNYCHRAY-GLEZIHRCSA-N 332.331 1.743 0 1 EDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@@H]1O 27318472 WYNNHNYVRFWDHN-GMXVVIOVSA-N 338.795 1.690 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@H](O)[C@H](C)[C@@H]3O 2356422672 RJFZDOXRXVVKBY-OYVFDHLDSA-N 342.347 1.690 0 1 EDAF C=CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 27323265 GDPIDYYKJJNHQP-KBPBESRZSA-N 343.383 1.675 0 1 EDAF COCn1cc(C[C@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc21 2356799782 UVWLHWSBJGZEIW-ZBFHGGJFSA-N 327.384 1.277 0 1 EDAF COC(=O)CCNc1nc(N2CCC(N3CCCC3)CC2)ncc1C 82204059 DUJUZFQIZLVYAG-UHFFFAOYSA-N 347.463 1.825 0 1 EDAF CO[C@@H]1C=C[C@@]2(C(=O)OCc3cc4c(cc32)OCO4)[C@H](N(C)C=O)C1 32266628 LGFCSRDJBFILEF-NJAPINKUSA-N 345.351 1.142 0 1 EDAF biogenic CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c12 586913311 YIINQQZKUULBRN-VIFPVBQESA-N 337.401 1.622 0 1 EDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2[nH]nc3ncc(F)cc23)N1 962917248 FKBHAPUECMXOOE-STQMWFEESA-N 330.294 1.924 0 1 EDAF CCC(=O)[C@H]1C(=O)OC(C)=C[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962918523 IHMGQNSMSUIOLS-DHSIGJKJSA-N 347.342 1.676 0 1 EDAF COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cn1 963548390 FLNDMTIBFTVPBL-SCLBCKFNSA-N 328.368 1.967 0 1 EDAF CC1(C)OC(=O)C=C(C[C@@H]2NS(=O)(=O)O[C@H]3CCCC[C@@H]23)O1 12472727 BVEBOBWBTBRQSZ-SRVKXCTJSA-N 331.390 1.362 0 3 EDAF O=C1NC[C@H](Cc2ccccc2)N(CCc2cccc(F)c2)C1=O 13662126 MBGXBBOGGXUBPS-KRWDZBQOSA-N 326.371 1.938 0 3 EDAF Cc1cccc([C@@H](NO)C(=O)CN2CCN(c3ccccn3)CC2)c1 169719679 QTFPAMABGWDWIR-LJQANCHMSA-N 340.427 1.801 0 1 EDAF CC(C)[C@H](CC(N)=O)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207405267 QWOOMEOHCIMAEE-ZDUSSCGKSA-N 346.431 1.773 0 1 EDAF O=S(=O)(c1ccc2c(c1)OCO2)N1CC(OCc2ccccn2)C1 1857648218 APZODCOGJNXVCZ-UHFFFAOYSA-N 348.380 1.400 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@H]3C1)OCO5 2022508 YLWAQARRNQVEHD-PBZHRCKQSA-N 331.368 1.161 0 3 EDAF biogenic,in-vitro CC(=O)OC[C@@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]1OC(C)=O 7992087 DKMYMXJQJJGTRY-UNEWFSDZSA-N 334.324 1.906 0 1 EDAF C[C@@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 9133061 BYUOTYDQGYSLFD-OQPBUACISA-N 331.347 1.710 0 1 EDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)CCc3ccncc3)[C@H]2O1 26279701 LRIULAYVVDFWHV-BFQNTYOBSA-N 346.383 1.532 0 1 EDAF COC(=O)c1ccc2nc(CO[C@H]3CN(C(C)=O)C[C@@H]3F)[nH]c2c1 2356314328 BEIRCABJWKLKIX-FZMZJTMJSA-N 335.335 1.435 0 1 EDAF CC=C(C)C(=O)OCC1=CCN2CC[C@H](OC(=O)C=C(C)CO)[C@H]12 2356522389 GAQBTEYEZLKELC-RDJZCZTQSA-N 335.400 1.361 0 1 EDAF C[C@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O 36382376 PMJKHOMYUMSUOV-CYBMUJFWSA-N 339.399 1.660 0 3 EDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21 13325241 CCBNOSMFTUQQLZ-LMYVGLOVSA-N 348.395 1.138 0 1 EDAF biogenic CN1[C@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@@H]1SSC[C@@H]1O 15256087 BEZBZIDWLUURMB-XRZDUACRSA-N 325.546 1.698 0 1 EDAF biogenic Cc1nn(CC(=O)N(C)C[C@@H]2CCCNC2)c(=O)c2ccccc12 621430383 SPTVCNXBKWCTAL-CQSZACIVSA-N 328.416 1.163 0 1 EDAF C[C@H](O)[C@]1(C)O[C@H](O)[C@]2(C)c3c([nH]cc(-c4ccccc4)c3=O)O[C@H]12 35825151 HKJGXZQUAMKOKS-JCCOOMOUSA-N 343.379 1.549 0 1 EDAF biogenic CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 34106029 OSVOWNIXMSYPLB-HXUWFJFHSA-N 348.358 1.944 0 1 EDAF biogenic CN(C)CCOc1cc(N2C[C@H]3CNC[C@@H](C3)C2)cc(F)c1F 474609860 WIERAJLMGIOHMK-CHWSQXEVSA-N 325.403 1.951 0 1 EDAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587786346 QAMFYELPALCYSF-ZJUUUORDSA-N 325.328 1.584 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(O)nc(S)nc2[nH]1 587226223 XGPSUFCPMYXVTC-MRVPVSSYSA-N 345.384 1.431 0 1 EDAF Nc1cnc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)nc1 587253052 ZLCHNDKPDWCWER-UHFFFAOYSA-N 343.290 1.896 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3cc(N)c(N)cc3[nH]2)cc1 586920841 SBXNNULJIAGIHY-UHFFFAOYSA-N 332.385 1.710 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc(CC3OCCO3)[nH]c2c1 586907139 DSQUKYFECXXVHU-UHFFFAOYSA-N 339.417 1.557 0 1 EDAF CS(=O)(=O)c1ccccc1S(=O)(=O)c1ccc(CN)s1 1857578105 VSHBLDCOFVOONN-UHFFFAOYSA-N 331.440 1.443 0 1 EDAF C[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 13832897 GDFIIQKVPKMNFS-LJQANCHMSA-N 334.331 1.690 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@]4(O)[C@@H](C2)N(C)CC[C@@]314 169305757 JEMZCESXHFWXQC-LYZMAMPFSA-N 329.396 1.294 0 1 EDAF CCO[C@@]1(C(F)(F)F)N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O 2504139 JSJDDKTZOLBDDK-ZDUSSCGKSA-N 346.261 1.967 0 1 EDAF COc1ncccc1CNC[C@@H]1COCc2nc3cccnc3n21 2356299029 RRXUBFVNFLDWKN-CYBMUJFWSA-N 325.372 1.696 0 1 EDAF NC(=O)C1=CNN2C1=N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 104027758 WQEVAJBULQGBCS-QWRGUYRKSA-N 328.269 1.789 0 3 EDAF COc1ccc(CCNC[C@@H](O)C(=O)Oc2ccccc2)cc1OC 25970565 KDGYZBOFDLANJL-MRXNPFEDSA-N 345.395 1.802 0 1 EDAF CC1=CC(=O)O[C@@H]2CC[C@@H]3CC=C(COC(=O)[C@@](C)(O)[C@@H](C)C1)N32 2356742431 SBROHHBIDHUOIN-OVAAFMSASA-N 335.400 1.888 0 1 EDAF Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C4OCCO4)C=C[C@@]3(C)O2)cc1 227191305 OZQGQHHXGDWLDC-TWKYDXJASA-N 341.363 1.571 0 1 EDAF COc1c(C)cnc(Cn2c(=O)cnc3c(Cl)nc(N)nc32)c1C 43063909 KKHMVKHDFNVZBX-UHFFFAOYSA-N 346.778 1.491 0 1 EDAF COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@@H]13)O2 195429853 ZVBPDJBZBVKMAA-BCUIYNNISA-N 337.734 1.939 0 1 EDAF CCCOC[C@@H]1CCN(C(=O)c2cnc(-c3cccnc3)[nH]c2=O)C1 91746815 SJRHXKRVHUUGHI-CYBMUJFWSA-N 342.399 1.721 0 1 EDAF O[C@@H]1C[C@@H]2C=C3OCOC3=C[C@@H]2[C@@H]2NCc3c(ccc4c3OCO4)[C@@H]21 238762708 AZJZRWLMABBQMB-MSKRTLCGSA-N 341.363 1.753 0 1 EDAF COC(=O)c1cc(OC)c2c3c1OC(C)=CC(O)=C3[C@@H](O)OC2=O 238761637 SZQCDAMPRNWLHM-HNNXBMFYSA-N 334.280 1.536 0 1 EDAF C[C@H]1C[C@H]2[C@@H]3C(C)(C)O[C@@]4(O)C(=O)[C@]3(C)C(=O)[C@@]23[C@@H]1CC[C@H](C)[C@]34O 146714558 XZRYJRLGKRDBFM-VKUYUOMDSA-N 348.439 1.691 0 1 EDAF C=CS(=O)(=O)N1CCN(Cc2ccc(-n3cccn3)cc2)CC1 618020220 MQYQOMAPFIQZNL-UHFFFAOYSA-N 332.429 1.463 0 1 EDAF C[C@H]1C[C@]2(C[C@@H](C)N1)C(=O)N(CCO)C(=O)N2Cc1ccccc1 299812754 QRVCFIBBSFKZHO-ZSBFGKGUSA-N 331.416 1.342 0 1 EDAF COc1cc2c(-n3[nH]c(-c4ccccn4)nc3=N)ncnc2cc1O 653697085 IUGHPTGRXONKJT-UHFFFAOYSA-N 335.327 1.399 0 1 EDAF CCOC(=O)[C@@H]1CC[C@@]2(CO1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587456328 TWUXFCQAFBIWIF-VBHSOAQHSA-N 332.352 1.924 0 1 EDAF COC(=O)/C(=C\N(C)C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430584 VWYWMQCRMBZYEP-AHTXBQSPSA-N 331.368 1.820 0 1 EDAF CC(C)(C)OC(=O)NCCOc1cc(C(=O)O)nn1-c1ccccn1 957993419 DNCUSCJGSRHPNJ-UHFFFAOYSA-N 348.359 1.869 0 1 EDAF CCOC(=O)c1cnn(C)c1[C@H]1NCCc2nc3ccccn3c21 962981238 FOAUOFFJYSCDHA-CQSZACIVSA-N 325.372 1.480 0 1 EDAF CCCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12 1772599727 CNJCYDUKTFOHBQ-UHFFFAOYSA-N 348.388 1.533 0 1 EDAF CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1Cl 169350452 LMIWYQMGDNTJDR-RYUDHWBXSA-N 337.763 1.182 0 1 EDAF CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3NC)CC1 169365860 RCNVMGFKMNLTDD-UHFFFAOYSA-N 348.378 1.154 0 1 EDAF NC(=O)c1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1 167488870 VGMBUVNOMJXWHZ-UHFFFAOYSA-N 342.340 1.472 0 1 EDAF CC(C)[C@H](N)C(=O)NCc1ccc(-c2c[nH]cc(C(=O)O)c2=N)o1 1857560212 XFELEBVIAJZIEI-ZDUSSCGKSA-N 332.360 1.052 0 1 EDAF Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cccc(C(N)=O)c3)C1=N2 1857632564 OHUIIOBUIQZZGH-LJQANCHMSA-N 335.363 1.962 0 1 EDAF CCOC(=O)[C@H](C)c1nc2cc(F)c(N3CCOCC3)cc2[nH]c1=O 3588552 IECXXILPWHQEIJ-SNVBAGLBSA-N 349.362 1.565 0 1 EDAF C[C@@H](Cc1ccc(C=O)cc1)NC[C@H](O)c1ccc(O)c(NCO)c1 8584769 KQYRMZUHUNAFOD-DJJJIMSYSA-N 344.411 1.821 0 1 EDAF CN(NS(=O)(=O)c1ccccc1)S(=O)(=O)Cc1ccccc1 26273838 LYPBLDQRVRDOBY-UHFFFAOYSA-N 340.426 1.342 0 1 EDAF CCOC(=O)[C@@]1([C@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)ON21 26483676 XTCJLZLPSSEVIZ-HFSRAVMUSA-N 331.368 1.991 0 1 EDAF CC[C@@]1(O)C=C(C(=O)NCc2cnc3ccccc3c2)COC1=O 26668733 IJMFPKLMMQVCMB-GOSISDBHSA-N 326.352 1.475 0 1 EDAF CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1 13307075 QYCOUYBBIYYCBB-RBUKOAKNSA-N 340.423 1.454 0 1 EDAF biogenic O=C1N[C@@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1CN1CCOCC1 72125963 VALHFLGTOWMYLP-QGZVFWFLSA-N 349.818 1.787 0 1 EDAF Cc1cnc(N)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 87612961 YONJHIKRLZCLBF-OAHLLOKOSA-N 337.383 1.826 0 1 EDAF COc1cncc(-c2cccc(C3=N[C@H]4C(C(N)=O)=CC=C[C@H]4N3)c2)c1 96916084 VGRUGTFLZSMSFQ-MSOLQXFVSA-N 346.390 1.826 0 1 EDAF COC(=O)C(=O)c1c(-c2cnn(C)c2)[nH]c2c(C(=O)O)cccc12 587639428 VUFWRXHBDRHLFH-UHFFFAOYSA-N 327.296 1.622 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cncnc3[nH]2)cc1 586941469 UDFWQHLGYDDUFD-SREVYHEPSA-N 329.385 1.752 0 1 EDAF COc1ccc(C=O)cc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587785723 FVBIJNGPKKPUFS-UHFFFAOYSA-N 331.353 1.698 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(C1=C[C@H]3NC=CN3C=C1)NCC2 962930923 NJQRONPLCIJLPS-AZUAARDMSA-N 336.439 1.906 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3cccc(O)c3OC[C@H]1O2 13378588 ZVSXALWTWGTZSP-ACJLOTCBSA-N 344.319 1.639 0 1 EDAF biogenic,in-vitro C[C@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 15890273 BVTGEMDEGYHAAO-XHHCVROOSA-N 330.428 1.879 0 1 EDAF CN1CCN(c2nc(N)nc(-c3ccc(Br)cc3)n2)CC1 169349138 AOUFPRQIPFCXPL-UHFFFAOYSA-N 349.236 1.635 0 1 EDAF Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1 1857543181 XGIWRPWCYIUSKL-GFCCVEGCSA-N 331.326 1.650 0 1 EDAF N#CN1CC[C@@H](NC(=O)c2cc(F)c(N3CCOCC3)cc2F)C1 1857593866 DHFPYTPSXLNBKL-LLVKDONJSA-N 336.342 1.087 0 1 EDAF CC1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1 4940995 FHKVYXSNAZEVEZ-UHFFFAOYSA-N 328.409 1.617 0 3 EDAF CCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O 6244562 HVRWQAXGDBYCRN-UHFFFAOYSA-N 328.394 1.693 0 3 EDAF C[C@@H](C(=O)Nc1ccccc1O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100634404 WOYZLZHJVYSZMK-HKWCOGSCSA-N 326.352 1.526 0 1 EDAF COCC(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1 2356290332 PRTBGADNIFUWFX-ZDUSSCGKSA-N 333.306 1.958 0 1 EDAF COC(=O)[C@H](C)NC(=O)c1ccc(C(=O)N(C)C)cc1OC(C)C 62241570 CBOZAYOJXPZBCB-NSHDSACASA-N 336.388 1.467 0 1 EDAF COc1cc2[nH]nnc2cc1C(=O)N[C@@H]1CCCCN(C(C)C)C1 26157545 ZGXKAMNNBAXARU-GFCCVEGCSA-N 331.420 1.959 0 1 EDAF COCCNc1nc(C(=O)NCC(C)C)nc2c1ncn2C(C)C 28639456 APKXWYGHGQKQSJ-UHFFFAOYSA-N 334.424 1.851 0 1 EDAF COc1ccc2nc(-c3c(N4CCNCC4)n[nH]c3N)sc2c1 114397752 AASMCUUUEHKZKE-UHFFFAOYSA-N 330.417 1.687 0 1 EDAF CC1(C)S[C@@H]2[C@H](n3cc(-c4ccncc4)nn3)C(=O)N2[C@H]1C(=O)O 28869301 BACWDRNUYZNFRD-NTZNESFSSA-N 345.384 1.028 0 1 EDAF CCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O 1911580053 AMZBRMFNEOLNFR-UHFFFAOYSA-N 341.459 1.707 0 1 EDAF COc1ccc2c(c1)[C@@H](NN1CCN(C)CC1)c1cccnc1CO2 96901998 IOJMJPMDYVZIBK-IBGZPJMESA-N 340.427 1.824 0 1 EDAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)N(C)CCO 25428245 JWIWPXUOLDYUQO-CABCVRRESA-N 333.432 1.411 0 1 EDAF biogenic CCCCC[C@H](O)[C@H](CCO)NCCCC[C@H](NC(C)=O)C(=O)O 535384618 BKUOTYXIHKVDJX-JYJNAYRXSA-N 346.468 1.028 0 1 EDAF in-vitro Cc1csc(NC(=O)[C@H]2C[C@H]3[C@@H](CCN3c3ncccn3)O2)n1 299841700 BYIKWAIDONQWSN-QJPTWQEYSA-N 331.401 1.616 0 1 EDAF Nc1ncc(-c2cc(C34CC(CN3)C4)nc(N3CC4CC3C4)n2)cn1 653663075 XWFUJKBWVNDHJB-UHFFFAOYSA-N 335.415 1.323 0 1 EDAF COC(=O)/C(=C/N(C)C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430588 VWYWMQCRMBZYEP-VDIVVBLYSA-N 331.368 1.820 0 1 EDAF CCOC(=O)[C@H]1CN(C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434585 BBEYVOYZUFKQIZ-PJIJBLCYSA-N 345.395 1.696 0 1 EDAF COc1cncc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c12 586930499 QGGYIVUVYRPQPU-UHFFFAOYSA-N 348.384 1.501 0 1 EDAF CCc1nccnc1[C@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963522639 FXXWXZRKUFSYQN-KBXCAEBGSA-N 327.384 1.915 0 1 EDAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](O)C2=O 14643666 DQZRHRLTSJNVBC-DLBZAZTESA-N 332.308 1.792 0 1 EDAF endogenous,in-man C[C@@H]1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)C[C@@H](C)O1 252451 DQDNRELJGUFAFU-GHMZBOCLSA-N 335.791 1.793 0 3 EDAF COc1cccc2c1N[C@H](O)[C@H]1CC(C=CC(=O)N(C)C)=CN1C2=O 2356391008 OQMYRVPMCIOFHL-CXAGYDPISA-N 343.383 1.182 0 1 EDAF CC[C@H](C)[C@H](NC(=O)C[C@@H]1CCC(=O)[C@@H]1CC=CCCO)C(=O)O 2356340610 TXHIPUZLOILIIU-ZJOBFFGXSA-N 339.432 1.916 0 1 EDAF CCCNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 2496446 FJDRIMCESNQYSC-XJIUQZFPSA-N 332.425 1.556 0 1 EDAF C[C@@H](NCc1cn(CCC(N)=O)c2ccccc12)c1nncn1C 55271271 ZYEJJDYEKNNVAG-GFCCVEGCSA-N 326.404 1.496 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100054081 JLVNEHKORQFVQJ-KRUJCJHPSA-N 343.423 1.317 0 1 EDAF world C[C@@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 28225861 AUJKWLGOXRSXRX-JMCQJSRRSA-N 332.335 1.105 0 1 EDAF Cc1nnc(NC(=O)N[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 36384084 OCMMFDANPMLYGR-ZHVGPZTNSA-N 347.400 1.121 0 1 EDAF CC(=O)N1CCN(c2ccc3[nH]c(=O)c(-c4ccccc4)nc3n2)CC1 82232158 KATFYQRBGNZJIY-UHFFFAOYSA-N 349.394 1.654 0 1 EDAF CC1=NC(=O)[C@]2(CC[C@@H]3CN(C(=O)NCCc4ccccc4)C[C@@H]32)N1 96087537 DFDOOGXFYAJOFO-JTDSTZFVSA-N 340.427 1.568 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](OC(C)=O)[C@@H](O)[C@@H]2[C@H]31 238757568 GAZBADKQZDXFCT-XLAORIBOSA-N 331.368 1.305 0 1 EDAF COc1ccc(-c2ccc([C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO)cc2)cc1 95797837 OJNBYUMUJVWBBH-WSTZPKSXSA-N 338.407 1.621 0 1 EDAF Cc1csc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)n1 618015205 YZRVGEJAVIVMGU-COPLHBTASA-N 345.428 1.598 0 1 EDAF NC(=O)c1sc2cncc(N3CCC4(CC3)OCCO4)c2c1N 621431254 SLDLDVMUPWNPNF-UHFFFAOYSA-N 334.401 1.321 0 1 EDAF COC[C@H]1N(C(=O)c2ccc3c(c2)OCCCO3)C2CCC1(O)CC2 299852080 NACBHVQZDCICJL-LTCLLZNKSA-N 347.411 1.992 0 1 EDAF CC(=O)OC[C@@H]1O[C@H](c2ccc3c(c2)OCO3)C=C[C@H]1OC(C)=O 299813029 DKMYMXJQJJGTRY-LXZKKBNFSA-N 334.324 1.906 0 1 EDAF COc1cc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)ccc1F 299827832 IHDYTKAMCPXMDU-UHFFFAOYSA-N 349.387 1.749 0 1 EDAF COC(=O)C(=O)c1c(-c2ccn(C)n2)[nH]c2c(C(=O)O)cccc12 587638927 JXIUCHHJHKQAJP-UHFFFAOYSA-N 327.296 1.622 0 1 EDAF CC1=C(c2ccc3nc(Cc4ccc(N)nc4)[nH]c3c2)NNC(=O)C1 587254976 SYEVUDWTXSXPSI-UHFFFAOYSA-N 334.383 1.886 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2ccn(CC(F)F)n2)N1 962923189 QFXPKUOVAGVPIT-SMDDNHRTSA-N 325.290 1.976 0 1 EDAF COC1=COC(CO)=C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962935155 ZALUSTPZQORFQR-SFHVURJKSA-N 330.384 1.124 0 1 EDAF CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)c2c(O)n[nH]c2C[C@@]1(C)O 5543747 ISQRJJLVEYIAOG-DDUZABMNSA-N 346.383 1.742 0 1 EDAF CCn1cc(C(=O)NCCN)c(=O)c2ccc(-c3ccncc3)cc21 5848294 BZRJKAQQHOUFQL-UHFFFAOYSA-N 336.395 1.772 0 1 EDAF C[C@H]1CN(c2ccnc([C@@H](C)O)n2)CCN1c1nc2ccncc2o1 13472186 VFACSSVZZSYUNQ-NWDGAFQWSA-N 340.387 1.781 0 1 EDAF N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1 13802316 YSZGDCBWQIVAAU-UHFFFAOYSA-N 339.395 1.992 0 1 EDAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4ncccc4C3)ncnn12 169711679 HKXYKJZEBSIJSE-CQSZACIVSA-N 336.399 1.894 0 1 EDAF O=C(O)c1cc(-c2nnc(O)n2-c2ccccc2F)c(O)cc1O 168238336 UZYJBXUJMPGGOX-UHFFFAOYSA-N 331.259 1.888 0 1 EDAF C[C@H]1C/C(=C2\O[C@@H]3CC(=O)N3[C@@H]2C(=O)OCc2ccccc2)C(=O)O1 205377045 DVLLKFBRONEGAN-OHYLDUJJSA-N 343.335 1.277 0 1 EDAF CN(C)CCNC(=O)CCS(=O)(=O)Cc1ccccc1Cl 2941312 ILCDLWQUCXRWIA-UHFFFAOYSA-N 332.853 1.323 0 1 EDAF CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCCN)C(=O)O 66251808 OFENOFRTTQIOCS-HOTGVXAUSA-N 345.443 1.574 0 1 EDAF CC[C@@H]1Oc2ccccc2N(CC(=O)N2CCN(CC)CC2)C1=O 33541126 PGYAANQLUSGHBB-HNNXBMFYSA-N 331.416 1.355 0 1 EDAF C[C@H]1C(=O)c2cc(O)c3c(c2[C@@H](O)[C@H]1O)C(=O)c1cccc(O)c1-3 33895072 PLKATXVLQJQTSA-QVLWMOPRSA-N 326.304 1.536 0 1 EDAF in-vitro COc1ccc2c(OC)c3c(nc2c1OC)O[C@@H](C(C)(C)O)[C@H]3O 14611888 UFSDNXBDTQSQFM-SWLSCSKDSA-N 335.356 1.826 0 1 EDAF biogenic COc1cccc(-c2cn(CC(CO)CO)c3ncnc(N)c23)c1 40896484 VJXMXBLKPWICFV-UHFFFAOYSA-N 328.372 1.290 0 1 EDAF COc1ccc(OCCCCON2C(=N)NC(=N)NC2(C)C)cc1 45168624 XVGQQQIBVUZNCH-UHFFFAOYSA-N 335.408 1.886 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Cc3cccc(-c4nn[nH]n4)c3)CC[C@H]2CN1 40639866 OUVAMHROSNRKCJ-BVUBDWEXSA-N 341.415 1.888 0 1 EDAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2)c1 198622376 LFKLJNAVPQIGNE-HZPDHXFCSA-N 331.416 1.054 0 3 EDAF O=C(C1CCOCC1)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@H]21 299842214 LUXMZGBDSCOGLT-BRWVUGGUSA-N 332.400 1.645 0 1 EDAF CC[C@@H](C)c1nc2nc(N3CC[C@@H](NC(C)=O)C3)ccc2nc1O 299877142 GUBNURXEHQVQMF-ZYHUDNBSSA-N 329.404 1.959 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cc(Br)c(F)cc2[nH]1 586923307 QDXDHBIRHDEDTE-LURJTMIESA-N 338.073 1.642 0 1 EDAF COc1ccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2n1 586936539 RGVSCWVFBWLSNA-UHFFFAOYSA-N 335.389 1.648 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](O)[C@H](O)CO)N1 587832668 KTMZOANZZDCNBB-TUFCRVGPSA-N 348.212 1.052 0 1 EDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(=O)Nc1ccc(F)cc1 1772616212 CSQMTFZXHFTVJT-CYBMUJFWSA-N 341.298 1.663 0 1 EDAF C(CCCCCCNC1=NCCN1)CCCCCNC1=NCCN1 13836779 PWZXPPWSUVZXQY-UHFFFAOYSA-N 336.528 1.985 0 1 EDAF COc1cc(C)cc([C@]2(O)OC(=O)c3c(OC)cc(O)cc32)c1O 2356335367 YLHIFGSGYCPHEH-QGZVFWFLSA-N 332.308 1.787 0 1 EDAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCC2)n1 2356286995 BNVWCKYTTPOFFW-HZMVEIRTSA-N 333.476 1.817 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCCCN2C1 28758486 CHEPGSNAEUFBIL-LLVKDONJSA-N 338.839 1.746 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)c2c(-c3cccs3)noc2[C@@H](C)O)C1 2356303044 KTVUPOVKBCSUDM-MWLCHTKSSA-N 349.412 1.807 0 1 EDAF CN1C(=O)c2ccc(C(F)(F)F)cc2[C@@]2(CC(O)=NC2=O)C1=O 26172072 FLWCCDZCXRKBPP-CYBMUJFWSA-N 326.230 1.442 0 1 EDAF CN1CCN(CC(=O)NC2=C3CCN(C)[C]3Nc3ccccc32)CC1 2356865108 FOBQEFXLQCYTHH-UHFFFAOYSA-N 340.451 1.012 0 1 EDAF CC[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(C(C)C)c2=O)N1 82208360 CKHDAKUWYYRMAU-GFCCVEGCSA-N 343.387 1.442 0 1 EDAF CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)s1 195377191 VPEGOZPEWSTGEE-PNZRWIHMSA-N 346.412 1.236 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nc2ccccc2[nH]1 195418155 RJTTUJDDUGOVSG-RPVFDAQASA-N 336.351 1.309 0 1 EDAF CO[C@@H]1C(=O)CC[C@]2(O)CS[C@@H](CC=C(C)C)[C@](C)(O)[C@@]12O 238760688 MLVINQDIVHYGRR-QRJUGERDSA-N 330.446 1.049 0 1 EDAF C[C@H]1C[C@@]2(CC[C@H]3CN4[C@@H]([C@H]5C[C@@H](C)C(=O)O5)CC[C@]42O3)OC1=O 238739852 GRCVOPKGGZCLPF-JGWOXWDMSA-N 335.400 1.613 0 1 EDAF COC(=O)C[C@@]1(c2cnn(C)c2)CC(=O)c2cc(C)cc(N)c2O1 587392370 TURRAKZCVNCDEF-QGZVFWFLSA-N 329.356 1.735 0 1 EDAF NS(=O)(=O)c1cccc2nc(CCOCc3ccccc3)[nH]c12 587566282 DZVOBXNVKNGKQD-UHFFFAOYSA-N 331.397 1.970 0 1 EDAF CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 1772641242 GNATZEGWHQKUJO-UHFFFAOYSA-N 348.355 1.781 0 1 EDAF CC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)NC(=O)N[C@@]1(O)C(F)(F)F 12377555 AOKAHANRACBORW-UMNHJUIQSA-N 338.232 1.775 0 1 EDAF O=C(CN1CCCCC1)N1CCc2c([nH]c(=O)c3ccccc23)C1 13536343 VEHVZHNSSRGOFW-UHFFFAOYSA-N 325.412 1.899 0 1 EDAF Cc1nn(C)c2nc3cc(C(N)=O)ccc3c(NCCCN(C)C)c12 169331942 VOJRHQHJCYLRNA-UHFFFAOYSA-N 340.431 1.892 0 1 EDAF O=C1CC[C@H](C(=O)Nc2nc3ccccc3n2-c2ccccc2)NN1 209025601 YQMKPKPQIJAGQY-CQSZACIVSA-N 335.367 1.747 0 1 EDAF COC(=O)[C@H](CC(C)C)NC(=O)c1cn(-c2ccccc2N)nn1 1857534072 KCPDZQSHRHEIHZ-LBPRGKRZSA-N 331.376 1.167 0 1 EDAF COCC1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 1857539346 HRXQZMJFZLPJRT-NVXWUHKLSA-N 348.424 1.386 0 1 EDAF Cc1cc(S(=O)(=O)NC2=NC[C@@H](C)NN2)c(S)cc1Cl 6521602 BWAHRTZIBYHSLE-SSDOTTSWSA-N 334.854 1.068 0 1 EDAF COc1ccc(CN2C(=O)C(=O)c3cc(/C=C/C(N)=O)ccc32)cc1 103230714 YCIKZMYZNWGHGP-WEVVVXLNSA-N 336.347 1.923 0 1 EDAF O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1ccccc1F 103199613 CTVYIEFOSQDLJS-AWEZNQCLSA-N 344.367 1.960 0 1 EDAF O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356294845 FBTTZKKSQCWFFK-LJIZCISZSA-N 341.839 1.732 0 1 EDAF CCNC(=O)N1C[C@H]2C[C@H]1C(=O)N(CCOC)c1ccccc1O2 2356299179 APKOJSMDNOLKOM-OCCSQVGLSA-N 333.388 1.231 0 1 EDAF Cc1ncc(C)n2nc(/C=C/c3nc(N(C)CC4CC4)nn3C)nc12 217405586 WKBVCGAZDZQFIX-BQYQJAHWSA-N 338.419 1.886 0 1 EDAF COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C 72136253 RJZZSCSWVGZKRO-CWRNSKLLSA-N 334.416 1.837 0 1 EDAF CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3 95552628 QHHSRUJIHHZGHA-UHFFFAOYSA-N 343.412 1.250 0 1 EDAF C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)[C@@H](O)[C@@H](O)[C@H]2O)CCC4=O 238778685 VXOUYVMNDCJVSK-YCEFEEMOSA-N 340.331 1.028 0 1 EDAF CC[C@H]1[C@H](O)N2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O 255202192 CJDRUOGAGYHKKD-XKUWCPECSA-N 326.440 1.555 0 1 EDAF CC(C)(C)OC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473131297 OEOCMUJLJDIBLW-UHFFFAOYSA-N 328.133 1.442 0 1 EDAF COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3C[C@@H]4c5ccccc5N[C@H]4[C@@H]3C[C@@H]21 299805775 CTDOYKBHHNATAI-USUQUBOOSA-N 342.439 1.829 0 1 EDAF Nc1nc(O)c2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2n1 587175612 VDZVDMYNILDSHG-SECBINFHSA-N 327.323 1.504 0 1 EDAF Nc1c(F)c(F)cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1F 587136109 CJLYXGZBYHVFRZ-UHFFFAOYSA-N 342.302 1.877 0 1 EDAF CC(C)OC(=O)C1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CC(F)(F)C1 587131105 XRDCVIKYHBUKST-UHFFFAOYSA-N 345.737 1.989 0 1 EDAF CCCNC(=O)[C@@H]1CCCN(c2nn3c(=O)cc(C)nc3s2)C1 5149056 WYYBLLTYSMVXAK-LLVKDONJSA-N 335.433 1.202 0 1 EDAF O=C(O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)ccc1Cl 13807619 RDAHCVFNCYBCEH-LBPRGKRZSA-N 334.763 1.965 0 1 EDAF CCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(CC)c1=O 169699055 FGXCBFLLACDHJB-UHFFFAOYSA-N 328.372 1.516 0 1 EDAF Cc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1 1857632135 UBSAHHSNQXOAAL-UHFFFAOYSA-N 342.380 1.454 0 1 EDAF COc1ccc(OC)c([C@@H]2CCN(S(=O)(=O)c3c[nH]cn3)C2)c1 6974095 KJROTGIEWDCUPP-LLVKDONJSA-N 337.401 1.605 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccccn2)cc1 2356286737 OLLAXOCNVQXXGS-HJWJTTGWSA-N 328.368 1.098 0 1 EDAF C[C@H](O)[C@H](COCCc1ccccc1)n1cnc2c(N)ncnc21 27523458 AGLLOYCRAOLWDZ-JSGCOSHPSA-N 327.388 1.590 0 1 EDAF Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(N)=O 101500484 MSGWNYXBVMCUNQ-DDFAGTSDSA-N 337.387 1.978 0 1 EDAF O=c1ccc2cc(OC[C@@H](O)CNCc3ccccn3)ccc2[nH]1 27182372 ZPDPTBBQWSLEEQ-HNNXBMFYSA-N 325.368 1.453 0 1 EDAF O=C(Cc1ccccc1)N[C@@H]1Cc2ccc(C(=O)O)cc2OC1=O 28388202 FOWRNQBAADJQBB-CQSZACIVSA-N 325.320 1.574 0 1 EDAF Cc1ccc2c(c1)[C@@]1(C(=O)N2)N(C)CC[C@@]12CN(N=O)CCC2=O 49073127 XRWLIASITHFLDL-IRXDYDNUSA-N 328.372 1.421 0 1 EDAF N=C(N)c1ccc([C@H]2Cc3ccc(C(=N)N)cc3S2(=O)=O)cc1 221473130 IKDPZACEIQTRFU-CYBMUJFWSA-N 328.397 1.326 0 1 EDAF CCCCc1nc2nc(N3CCN(C(C)=O)CC3)ccc2[nH]c1=O 82231473 QHQSVSSLEMMZRP-UHFFFAOYSA-N 329.404 1.329 0 1 EDAF CS(=O)(=O)N1C[C@H]2N[C@@H](C1)C2c1ccc(Br)cc1 95661175 IXMOKMJDSUAHQL-FOSCPWQOSA-N 331.235 1.148 0 1 EDAF NS(=O)(=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586907617 NGLDCDJYBXBWPX-SECBINFHSA-N 345.380 1.791 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 586943572 FDTWMMUFRNCKBM-UHFFFAOYSA-N 336.417 1.320 0 1 EDAF CCOC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 5100665 DXZSECSGNSEJQW-SJCJKPOMSA-N 329.356 1.074 0 1 EDAF CO[C@H]1C=C[C@]23c4cc5c(cc4[C@H](O)O[C@H]2CN(C)[C@H]3C1)OCO5 14679281 KLJOYDMUWKSYBP-KQMWEUCJSA-N 331.368 1.332 0 1 EDAF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1ccc2c(c1)OCO2 169690549 KBWWCTQIGNTNHK-ZIAGYGMSSA-N 328.328 1.882 0 1 EDAF Cn1c(Oc2ccc(-c3ccc(O)cc3)cc2)cc(=O)n(O)c1=O 1857605983 FXKQQDHIJGGRKD-UHFFFAOYSA-N 326.308 1.949 0 1 EDAF CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1 117284398 WWERPRNMMZHZPG-JTQLQIEISA-N 334.424 1.269 0 1 EDAF O=C(O)c1cn([C@H]2C[C@H]2F)c2cc(N3CCNCC3)c(F)cc2c1=O 27088792 SOIYLVIADLPREH-DOMZBBRYSA-N 349.337 1.531 0 1 EDAF CN1CC[C@@H](C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)C1 43071740 KZYOFYQEJLXXSP-CYBMUJFWSA-N 340.427 1.064 0 1 EDAF Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@@H]1CN[C@H](CO)C1 40896448 SKYAUASQUBDEOI-RYUDHWBXSA-N 325.372 1.281 0 1 EDAF Cn1cccc(Nc2n[nH]c3ccnc(OC4CCOCC4)c23)c1=O 146839087 NDCINVDYIZBLBH-UHFFFAOYSA-N 341.371 1.958 0 1 EDAF CC(C)CCc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1 96905623 VOUKROASRLVEBK-UHFFFAOYSA-N 330.440 1.568 0 1 EDAF Cc1cccnc1C(=O)N1CCC[C@H](c2[nH]ncc2S(C)(=O)=O)C1 299850813 HJSGJWXSLHNMOX-LBPRGKRZSA-N 348.428 1.536 0 1 EDAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(O)nc(O)nc2[nH]1 587116540 GPAMWEGMRWOJRE-UHFFFAOYSA-N 334.645 1.837 0 1 EDAF CCOC(=O)Cc1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1 587259394 KKVDWWNATYEMDS-NSHDSACASA-N 333.392 1.117 0 1 EDAF COC(=O)C(C(=O)OC)=C1SCC(=O)N1c1ccccc1F 1857773526 YHKKOLDEXYWQSL-UHFFFAOYSA-N 325.317 1.463 0 1 EDAF CCN1c2ncc(CCC(N)=O)cc2C(=O)N(C)c2cccnc21 5842223 NRNIFZBRIWLZHG-UHFFFAOYSA-N 325.372 1.643 0 1 EDAF CCc1cccc2c1S(=O)(=O)c1cc(C(=O)NC)ccc1C2=O 13605997 BYBSXZWMKWYJPS-UHFFFAOYSA-N 329.377 1.986 0 1 EDAF CCCOC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650127 QPIZHRBMFQDNIZ-IEBWSBKVSA-N 333.428 1.938 0 1 EDAF COCCNC(=O)[C@]1(C(F)(F)F)C[C@H](CCCO)CCCO1 13829165 FLWDBHQGEJOVJQ-YPMHNXCESA-N 327.343 1.639 0 3 EDAF O=P(O)(O)C(O)(c1ccc(-c2ccccc2)cc1)P(=O)(O)O 13673758 IUUXNGZBHVNZTD-UHFFFAOYSA-N 344.196 1.812 0 1 EDAF C[C@@H]1C[C@H]([C@@H]2CC[C@@]34O[C@@H](CC[C@]35CC(=O)[C@@H](C)O5)CN24)OC1=O 2356424564 VYNRXBSYVPBXMO-BNSCYAIESA-N 335.400 1.408 0 1 EDAF C[C@@H]1COc2c(N3CC(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 4632503 DJLDMUYZDOLNGQ-MRVPVSSYSA-N 347.346 1.330 0 1 EDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CN[C@@H]2CC[C@H](O)C2)[C@]2(O)C[N@@]12 2356370364 OWYLLOHDZAVQNA-JMMZCLPFSA-N 344.455 1.498 0 1 EDAF C[C@H](NCc1cn(CCC(N)=O)c2ccccc12)c1nncn1C 55271268 ZYEJJDYEKNNVAG-LBPRGKRZSA-N 326.404 1.496 0 1 EDAF COC(=O)[C@@H](CCSC)NC(=O)COc1ccc(C=O)cc1 28821196 YUIYGEOGVXSLGX-CYBMUJFWSA-N 325.386 1.289 0 1 EDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCCC3)[C@@H]2O)n1 2356744166 IJKLACDSJFLFAZ-ZBRFXRBCSA-N 335.448 1.696 0 1 EDAF CC(=O)N(C)[C@@H]1[C@H](COCc2ccccc2)O[C@H]2OC(C)(C)O[C@@H]21 13349706 YPTOTULLTAYLSQ-HZMVEIRTSA-N 335.400 1.927 0 1 EDAF biogenic C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@H]23 33833344 BTHCJHQOYFUIMG-MMLMQTHDSA-N 337.416 1.273 0 1 EDAF CC(=O)Nc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2n1 84711839 IGMBGRYLKYZMTI-UHFFFAOYSA-N 330.369 1.758 0 1 EDAF CCCCn1nnnc1[C@@]1(C)CCC(=O)N1CCCn1ccnc1 95569051 NVZLTUOVCUQQFR-MRXNPFEDSA-N 331.424 1.598 0 3 EDAF CO[C@@H]1N=C(CCCCCCCCC(=O)CCCCO)[C@H](O)[C@H]1O 95909873 JMFIGACKFZTNPF-KSZLIROESA-N 343.464 1.988 0 1 EDAF biogenic,in-vitro C[C@]1(C(=O)O)CSC(c2ccc(OCCOCCO)cc2O)=N1 473083177 NAURIZDVTJNVHV-OAHLLOKOSA-N 341.385 1.117 0 1 EDAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2[nH]cnc3ncnc2-3)c1 146075327 DKTDTIMJXXTKNI-UHFFFAOYSA-N 347.404 1.022 0 1 EDAF Cc1cncc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12 586959031 NBXOKMNYMUYIHA-OAHLLOKOSA-N 332.385 1.735 0 1 EDAF Nc1nc(O)c2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2n1 586983815 JKZLMVJOKNXJAS-QMMMGPOBSA-N 349.192 1.646 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)O)(C(=O)O)N1 587825827 FPNLJYRLTMBAHE-UANNBLPKSA-N 346.152 1.877 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(N)ncnc3[nH]2)s1 587024042 LOQDZMQBEMEXQS-UHFFFAOYSA-N 348.392 1.724 0 1 EDAF Nc1nc(O)c2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2n1 587075318 GHRKEDLEYZKWIU-UHFFFAOYSA-N 328.723 1.542 0 1 EDAF COC(=O)Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 587924029 ZWWZOYNBNNJNFS-UHFFFAOYSA-N 326.399 1.897 0 1 EDAF O=C(c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1)N1CCOCC1 77353745 KMFARQNNCQLMLM-UHFFFAOYSA-N 345.399 1.278 0 1 EDAF Nc1cc(N2CCN3CCCC[C@@H]3C2)nc2nc(-c3ccco3)nn12 13585769 LNDBFNCGBUWYHT-GFCCVEGCSA-N 339.403 1.641 0 1 EDAF CCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 13633212 QCOXYZFUHMUEIC-RHZHCTOVSA-N 330.377 1.726 0 1 EDAF COc1cccc(CN=c2[nH]c(-c3ccccc3CO)nc(=N)[nH]2)c1 1857601551 MXGCUBBSDAFSAP-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043615 WZQHMUCVIYVOPX-JTDSTZFVSA-N 345.443 1.913 0 1 EDAF CN1CC[C@@H]2c3ccccc3N3[C@@H]2[C@H]1C[C@@H](C1=CCOC1=O)C[C@H]3O 2356337667 ZKIUNXNZAGMWLK-RWULDMNWSA-N 340.423 1.875 0 1 EDAF O=C(O)C1CCN(c2nccc3nc(N4CCOCC4)ncc23)CC1 21367632 OYFBXTUYWDJIOK-UHFFFAOYSA-N 343.387 1.162 0 1 EDAF CCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64746298 SUCIDCQYROGHAJ-ZDUSSCGKSA-N 338.404 1.250 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2Cl)[C@H]1O 2356405613 YYIAMLUHYQTAQO-HMDCTGQHSA-N 349.818 1.660 0 1 EDAF COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3C[C@H]1OC[C@@H](N)[C@@H](C)O1 64470166 ZDHXQDBFDBZCEM-AIPUMIGSSA-N 331.416 1.842 0 1 EDAF O=C1[C@H]2CCCN2C(=O)N1CCCNC[C@@H]1CCc2ccccc2O1 35845956 OUVMOPNMMNGSPW-JKSUJKDBSA-N 343.427 1.787 0 1 EDAF O=C(CC(=O)N[C@@H]1CCOC1=O)Cc1ccc(C(F)(F)F)cc1 40503724 YGVSPXRJBXNPTF-GFCCVEGCSA-N 329.274 1.639 0 1 EDAF Cn1c(N2CCO[C@H]3CCC[C@@H]32)nc(-c2ccncc2F)cc1=O 199951178 IKJQAMMPHAQXBH-GJZGRUSLSA-N 330.363 1.739 0 1 EDAF CN(C)c1ccc(C(=O)N[C@H](C2CCNCC2)C2CC(O)C2)cn1 230601322 MKCUUBPOTAEMFY-VMBOVVBDSA-N 332.448 1.017 0 1 EDAF CC[C@@H]1CN(C(=O)NC(C)C)CC[C@@H]1CC(=O)NCCNC(C)=O 25430227 XHMCNLJQBFEYIE-HUUCEWRRSA-N 340.468 1.095 0 1 EDAF biogenic COc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)c(OC)c1 254133099 TVDFWGUKMIRJAD-HXJVUSBISA-N 325.408 1.964 0 1 EDAF CCCCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21 299859600 FZOHCVFCWHRIOU-UHFFFAOYSA-N 328.372 1.810 0 1 EDAF COc1ccc(CCN2C(=O)C[C@@]34C=C[C@@H](C[C@H]3C2=O)O4)cc1OC 299814433 GYSJNVIJWYPSLE-NJSLBKSFSA-N 343.379 1.719 0 1 EDAF O=C1c2ccccc2-c2cc([C@@H](O)[C@H](O)CO)nc3ccc(O)c1c23 586991060 KVTCURNPIIZHJA-DNVCBOLYSA-N 337.331 1.538 0 1 EDAF NS(=O)(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587781850 DONBHBJQVDPWMO-UHFFFAOYSA-N 345.380 1.496 0 1 EDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2nc(Cl)c[nH]c-2n1 587232132 UNQKEAJIWZPUTA-UWVGGRQHSA-N 337.811 1.994 0 1 EDAF CN1C(=O)C[C@@H]2CN[C@@]3(C(=O)N(CO)c4ccccc43)c3cccc1c32 963033799 UVZVKFMSTGFEID-MPBGBICISA-N 349.390 1.280 0 1 EDAF COc1ccc2c(c1)[C@H](c1c(N)nc(N)nc1O)N(C(C)C)CC2 962091127 MUSBKYUBIFQXNZ-CQSZACIVSA-N 329.404 1.711 0 1 EDAF CC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(N(C)C)cc1 19535082 ZWIFWWZXULZSPI-FCGDIQPGSA-N 331.412 1.970 0 1 EDAF C=c1c(O)c(Cc2cccnc2)c(=C)c(O)c1/C=C/C(=O)OCC 169712489 FHHOFEFBBLNBGG-BQYQJAHWSA-N 325.364 1.481 0 1 EDAF O=C(Cc1ccc2c(c1)OCc1ccccc1C2=O)OC[C@H](O)CO 2000400 MLBJASFXUVNGLK-CQSZACIVSA-N 342.347 1.249 0 1 EDAF CC=C1C[C@H](C)[C@](C)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@H]23 2356352763 AHGMFTIZARTTLV-DLLGKBFGSA-N 349.427 1.440 0 1 EDAF O=S(=O)(N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@H]1O)c1ccccc1 2356285995 FYCUNSCYNVTDPR-YLFCFFPRSA-N 333.409 1.243 0 1 EDAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)C(C)C)O2)no1 2356287238 FOMBTSARQOOEAI-CFVMTHIKSA-N 326.393 1.044 0 1 EDAF CCN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(OC)cc1 6803699 CVYTUINKLWZYQZ-OLZOCXBDSA-N 326.443 1.790 0 1 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(C)cn3)[C@@H]2O)c1 2356296590 MQBXOPIDJCUYGU-ZKXLYKBJSA-N 345.399 1.016 0 1 EDAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCNCC1 29411507 AVSMCWCOHLNANM-UHFFFAOYSA-N 328.372 1.026 0 1 EDAF COC(=O)CNC(=O)c1c(NO)cc(-c2ccc(C)cc2)oc1=O 103238512 WKVULMFVUHYHCA-UHFFFAOYSA-N 332.312 1.319 0 1 EDAF CN1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1 20280371 CHHDENJDOLLNBR-UHFFFAOYSA-N 343.427 1.472 0 3 EDAF CC(C)NC(=O)N1C[C@H]2C[C@H]1C(=O)N(CC(=O)O)c1ccccc1O2 2356620808 FMQYJRWDDBCSNL-YPMHNXCESA-N 347.371 1.058 0 1 EDAF c1cc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)ccn1 66099588 GIFSZBKVFDQIIZ-UHFFFAOYSA-N 336.399 1.080 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@@H](CO)C(=O)O)O[C@H](C(C)(C)O)C3 2356862298 UYXRGRFZYQHHNA-GJZGRUSLSA-N 333.384 1.383 0 1 EDAF CC(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12 238752435 NGUJRDNNIRGJOF-UHFFFAOYSA-N 336.413 1.747 0 1 EDAF O=C(Nc1nn[nH]n1)[C@H](c1ccccc1)[S@@](=O)c1ccccc1 621478523 WXRXPYXZVZPSKS-NPMABZOXSA-N 327.369 1.687 0 1 EDAF COc1ccc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@@H]3C2)cc1 299843526 SXFVPSZSJNNESO-SXLOBPIMSA-N 345.487 1.389 0 1 EDAF N=c1[nH]cc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc-2[nH]1 587167664 BDQMLESOYNVSTI-UHFFFAOYSA-N 336.334 1.981 0 1 EDAF COc1cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc(OC)c1O 587785863 PEXSZBLUIJFFRI-UHFFFAOYSA-N 349.368 1.600 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccnc1 13131654 OWXFZDWSURDISF-VWUVDNNOSA-N 326.356 1.010 0 1 EDAF COCCNC(=O)[C@@]1(C(F)(F)F)C/C(=C\CCO)CCCO1 13829218 ZSWAOQKRCRLIKI-XFVCYKSVSA-N 325.327 1.559 0 1 EDAF COc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1 1857570534 HWVXKQCCYHHULG-OAHLLOKOSA-N 339.355 1.273 0 1 EDAF COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1OC 3814981 UITWIOYIFWIKKK-UHFFFAOYSA-N 325.372 1.992 0 1 EDAF CC(C)NC[C@@H](O)c1cccc(NS(=O)(=O)C(F)(F)F)c1 28758090 ITPMLASKUXUNRU-LLVKDONJSA-N 326.340 1.980 0 1 EDAF Cc1ccccc1CNC(=O)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61908087 ALXWYNYATZJINQ-SOUVJXGZSA-N 348.424 1.565 0 3 EDAF CC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2c1cc(-c2ccco2)nn1C 2356857877 SNMUSIRGOUBPOV-RBSFLKMASA-N 328.416 1.994 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)c(OC)c21 34094762 TZCNWEUYHMWYJG-VIFPVBQESA-N 349.362 1.405 0 1 EDAF Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccco2)c1 73309998 JGPWHIBNRITPFL-WMLDXEAASA-N 330.432 1.502 0 1 EDAF in-vitro N#CN1CC[C@H](NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 45324793 KHBVYTYIEPVFNV-JTQLQIEISA-N 334.228 1.968 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1cccnc1 618013855 AALLTMCKHYGKPV-RBOXIYTFSA-N 325.372 1.228 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)Nc1nc(-c2cnc(N(C)C)nc2)cs1 299849916 MCYDUKUIHKLXKE-CABZTGNLSA-N 334.449 1.978 0 1 EDAF CN(C)C(=O)CN1CC[C@H]2O[C@@H](COCc3cccnc3)CC[C@H]21 299842661 IHRAWVNQBUDCCE-BRWVUGGUSA-N 333.432 1.308 0 1 EDAF O=C1CCc2cc3nc(CSc4nc(O)cc(O)n4)[nH]c3cc2N1 586966224 BIBFOUKVVIPZMI-UHFFFAOYSA-N 343.368 1.941 0 1 EDAF CC1(O)CN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772571319 AXJICQZQPZWYLW-JOCQHMNTSA-N 340.431 1.946 0 1 EDAF C[C@H](COc1ccc(F)cc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27744513 KUQHBVATZGNFLI-PIGZYNQJSA-N 348.374 1.721 0 1 EDAF CC(C)C[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O 29343013 XXQDAAMXJXLXDD-KBPBESRZSA-N 348.399 1.508 0 1 EDAF CC(=O)O[C@H]1CN(C)CC[C@H]1c1c(O)cc(O)c2c(=O)cc(C)oc12 2356613432 LTVZFRYSQOSHSI-ABAIWWIYSA-N 347.367 1.863 0 1 EDAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H](O)C[C@@H](O)Cc1cc(O)cc(=O)o1 2356655879 OPFJLTUTGMXQDY-MMQJMDILSA-N 338.400 1.519 0 1 EDAF CC[C@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356781575 BLYBUUQUELAPPI-PSOPSSQASA-N 342.399 1.420 0 1 EDAF CN1CCC(N2C[C@@H](O)C[C@H]2c2nc(-c3ccncc3)no2)CC1 2356844788 NZGLULSJZAVUAA-GJZGRUSLSA-N 329.404 1.334 0 1 EDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3OC[C@@H]12 73158727 BOJZPVBSBZULDI-RDJZCZTQSA-N 339.351 1.971 0 1 EDAF CCN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1CC1 218538030 CEBLHBLICYYBLT-UHFFFAOYSA-N 340.435 1.644 0 1 EDAF C/C=C(\CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@@H]12 238742869 MMQLVYYYZSPCSB-YMJIYFFOSA-N 335.400 1.361 0 1 EDAF C[C@](N)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 96272475 MWOALLDDMYJYMA-LPHOPBHVSA-N 325.412 1.159 0 1 EDAF CCOC(=O)c1cn(CC)c2ccc(-n3cc(CO)nn3)cc2c1=O 653793232 MTLCUQSZQKKJMB-UHFFFAOYSA-N 342.355 1.271 0 1 EDAF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(C(O)O)[C@@H](C2)C3=O 587426585 DYVRKESDRZLZLJ-SCLBCKFNSA-N 330.311 1.788 0 1 EDAF O=C(O)COCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587562841 GRJZVNOJPJAEPQ-UHFFFAOYSA-N 329.106 1.625 0 1 EDAF COC(=O)C(=O)C[C@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443245 MKQXJBCJXQJWIN-KZULUSFZSA-N 330.336 1.724 0 1 EDAF O=C(C1CCOCC1)N1CCN2C(=O)N(C3CCCCC3)C[C@@H]2C1 2356287219 FHRYZEVTWYZCJF-INIZCTEOSA-N 335.448 1.694 0 1 EDAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cc(=O)n(C)c3ccccc13)C2 100643176 VHMWWDVNCUMUQE-ZIAGYGMSSA-N 325.412 1.894 0 1 EDAF Cn1ccnc1CN1C[C@@H](F)[C@H](OCc2nc3cnccc3[nH]2)C1 2356398783 CFSGYDFMOWILBC-BXUZGUMPSA-N 330.367 1.431 0 1 EDAF CC=CC=CC(=O)OCc1c(OC)c(CO)c(C=CCO)oc1=O 2356643498 UOMAGVHZSLPVJJ-UHFFFAOYSA-N 336.340 1.322 0 1 EDAF CN1C=c2c3c(ccc2=C2C=Cc4cc5c(cc4[C]21)OCO5)OCO3 2356812365 GYQPLLUBTBEWII-UHFFFAOYSA-N 332.335 1.585 0 1 EDAF O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1Oc1ccccc1 2356840244 MPFUNEMVFUIVSS-QQXKLLMISA-N 327.380 1.708 0 1 EDAF O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@H](O)C=C[C@H]2O 14958801 LLKZNSIXLPVPBZ-SMXXELNSSA-N 336.343 1.970 0 1 EDAF biogenic CC(C)Oc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1 40897298 VMKDKTKMWSOLOD-UHFFFAOYSA-N 330.392 1.477 0 1 EDAF CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(CCCOC)c1=O 43010179 GUJHTUMQJTWLNG-UHFFFAOYSA-N 332.360 1.127 0 1 EDAF NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)ccc2=O)cc1 653716018 RVTCKLNSMDIZLU-UHFFFAOYSA-N 345.355 1.686 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587259065 GVBUFDWWYVIZHL-JTQLQIEISA-N 331.355 1.336 0 1 EDAF COC(=O)c1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2n1 586951070 SBHQLYUYGAHBLS-UHFFFAOYSA-N 346.368 1.783 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586892435 SGHKIGSLOLJNHN-LSDHHAIUSA-N 328.324 1.621 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)O)cc2[nH]1 586936960 BSMULXRRMHVRGB-QMMMGPOBSA-N 349.372 1.034 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(F)c(F)cc3[nH]2)CC1 586954111 ALCNPWJCAAIHFC-UHFFFAOYSA-N 330.360 1.485 0 1 EDAF C[C@]1(c2nc3c(O)nc(O)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174642 QQGLMEPXNPJMTH-OAHLLOKOSA-N 330.275 1.532 0 1 EDAF CC1=C(c2ccc3nc([C@H]4CSCC(=O)N4)[nH]c3c2)NNC(=O)C1 587043642 SCUTVPWEUNVNNY-GFCCVEGCSA-N 343.412 1.223 0 1 EDAF O=C(O)CCN(CCc1nc2c(O)ncnc2[nH]1)Cc1ccccc1 587193264 GCVUCPIZWZIGOB-UHFFFAOYSA-N 341.371 1.578 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCc2ccc(F)c(F)c2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582179 MRMHYXQUHGBUJY-JAGWWQSPSA-N 345.273 1.075 0 1 EDAF O=C1[C@@H]2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 13760036 KZCSRUFBZKPHIU-HNNXBMFYSA-N 332.379 1.332 0 1 EDAF C[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)CCCc1ccccc1 1857573407 VRNGKFXJMQJOLK-HOCLYGCPSA-N 345.443 1.333 0 1 EDAF COc1cc(O)c(C(N)=O)c2oc(C(=O)N3CCOCC3)c(C)c12 1857767107 UMEWQSIYPKHHLS-UHFFFAOYSA-N 334.328 1.027 0 1 EDAF O=C(O)C[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 3792270 JZFYEZDXWRTHRJ-ZETCQYMHSA-N 325.118 1.024 0 1 EDAF CCc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 6425671 SFEDJTBLPUXZCL-UHFFFAOYSA-N 336.413 1.525 0 1 EDAF CON(C)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 101986251 UMEHQMDLQMRWSG-LVQVYYBASA-N 332.400 1.715 0 1 EDAF O=c1[nH]c2c(Br)cc(C(F)(F)F)cc2n(O)c1=O 101263286 UUJZAXKPEAHCGB-UHFFFAOYSA-N 325.040 1.708 0 1 EDAF CCOC(=O)c1ccc(C(=O)[C@H](C(C)=O)C(=O)OC(C)(C)C)n1C 102952458 JZMCKLIIENROBM-ZDUSSCGKSA-N 337.372 1.931 0 1 EDAF CCOCc1nc2c(c(N(C)Cc3nonc3C)n1)CCNCC2 72439987 NINUBRHPQMGCAO-UHFFFAOYSA-N 332.408 1.029 0 1 EDAF CO[C@@H]1C=CC2=CCN3[C@@H](O)C(=O)c4cc5c(cc4[C@@]23C1)OCO5 15203881 FKUSJDORPIDDQG-CNOZUTPLSA-N 327.336 1.342 0 1 EDAF biogenic COCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1 71318842 ZXXFOYDADMGDJQ-UHFFFAOYSA-N 327.432 1.857 0 1 EDAF COC(=O)C1=C(N2CCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC 40565716 YZYXKPZLHQWORG-SJCJKPOMSA-N 331.393 1.934 0 1 EDAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2[N+](=O)[O-] 195292466 KBPSBXXEXKZSAG-IGQOVBAYSA-N 334.328 1.430 0 1 EDAF C[C@H]1C[C@@]2(C[C@@H](C)N1)C(=O)N(CCO)C(=O)N2Cc1ccccc1 299812753 QRVCFIBBSFKZHO-UOIKSKOESA-N 331.416 1.342 0 1 EDAF N[C@@H](Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)O 587552739 CKKQHJPGEDBRTF-NSHDSACASA-N 326.312 1.057 0 1 EDAF O=C1CC[C@]2(CCN1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963229420 KVEPXUYIYFJHSM-MAUKXSAKSA-N 325.368 1.329 0 1 EDAF COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O 1772638350 LJNLHXYPMKVXJQ-GPCCPHFNSA-N 343.383 1.492 0 1 EDAF CC(C)(C)NC[C@H](O)COc1ccc(O)c2c1C[C@@H]1OCO[C@@H]1C2 169319454 WCLDBGBXOLRXDL-JECHBYEQSA-N 337.416 1.360 0 1 EDAF CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1Cl 169350451 LMIWYQMGDNTJDR-VXGBXAGGSA-N 337.763 1.182 0 1 EDAF CCn1nnnc1SCCCSc1nnnn1-c1ccccc1 1857592359 WFSJLUYJXSFEIB-UHFFFAOYSA-N 348.461 1.943 0 1 EDAF Cc1c(C(=O)N2CCC(C)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857605514 CDOMPHWNCQVBDE-UHFFFAOYSA-N 340.387 1.389 0 1 EDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cccnc3)[C@H](C)[C@H]12 28103948 TVAAXVRTIIHRLA-CNVPUSNMSA-N 334.397 1.469 0 1 EDAF CCN1c2nc(-c3ccccc3)c(Cl)nc2C(N)=NS1(=O)=O 29407171 ASALUAHRBYGSCA-UHFFFAOYSA-N 337.792 1.587 0 1 EDAF Cc1cc(C(=O)N2CCn3c(nnc3C(=O)NC(C)C)C2)ccc1F 74376707 LMCMRXIGTBYLTI-UHFFFAOYSA-N 345.378 1.520 0 3 EDAF COC(=O)c1c[nH]c(-c2ccc(OC[C@H](O)CNC(C)(C)C)cc2)n1 39241332 DFFSYKFHFWXMDV-CYBMUJFWSA-N 347.415 1.991 0 1 EDAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCOCC3)cc2CC1 73158995 KJRYMAXOGNIEBS-UHFFFAOYSA-N 344.455 1.929 0 1 EDAF COC(=O)c1ccc(OC[C@@H](O)CNCCN2CCCCC2)cc1 40791321 FXHKSVZJROIOKW-INIZCTEOSA-N 336.432 1.288 0 1 EDAF NC(=O)c1noc(-c2c(F)c(F)c(N3CCOCC3)c(F)c2F)n1 82152371 ZKHIRMOMOSLZQF-UHFFFAOYSA-N 346.240 1.229 0 1 EDAF CCN(C[C@@H]1N[C@@H](CO)[C@H]1c1ccccc1)C(=O)c1ccncc1 95895942 NGOYQTUHARRYEH-BZSNNMDCSA-N 325.412 1.660 0 1 EDAF O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1cccc(C(F)(F)F)c1 95920705 KJPHDCMBIHOWFV-UHFFFAOYSA-N 328.246 1.565 0 1 EDAF in-vitro CC(=O)N1N=C(c2ccco2)O[C@H]1C(=O)NCCc1ccc(F)cc1 299851989 LTEMPCIDJJAVTQ-KRWDZBQOSA-N 345.330 1.644 0 1 EDAF O=C(O)c1cccc2c1CCN[C@@H]2c1cccnc1N1CCOCC1 963119144 CTZKBIWSAGOUEA-KRWDZBQOSA-N 339.395 1.852 0 1 EDAF CC(C)(C)C(=O)NCc1cnc(C(F)F)c(C(=O)NC(=N)N)c1 1857757938 MJWGUPSRDHAFDB-UHFFFAOYSA-N 327.335 1.305 0 1 EDAF O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCOCC1 220258 QSEGCEHDKKPSNW-UHFFFAOYSA-N 347.802 1.813 0 3 EDAF Cc1c(N2CC[C@@H](O)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 3646688 NLTAOJSBWKLHME-LLVKDONJSA-N 346.358 1.894 0 1 EDAF COc1ccc(OC)c(N(C)C[C@H]2CCc3nc(N)nc(N)c3C2)c1 3814887 VAOOOSSVEKNDAZ-NSHDSACASA-N 343.431 1.900 0 1 EDAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12 103253335 ILEVRVSXJKOWJQ-ZVZYQTTQSA-N 338.367 1.481 0 1 EDAF CN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1[C@H]2c1ccc(Br)cc1 100085378 HDVCJVJMRMQBFU-ITGUQSILSA-N 345.262 1.491 0 1 EDAF CN1CC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)OC1=O 28761959 ACSVUVRYXSVGSU-XJKSGUPXSA-N 348.399 1.104 0 1 EDAF COc1c(O)ccc2c1=CN(C)[C@@H]1C=2C=Cc2cc3c(cc21)OCO3 2356822633 FXMVAEKEGOXBQM-LJQANCHMSA-N 335.359 1.732 0 1 EDAF COc1cc2c(cc1OC)[C@H]1N(CC2)C(=O)CC12C(=O)CCCC2=O 517537 XDNXQAMNQIRIBY-GOSISDBHSA-N 343.379 1.842 0 1 EDAF biogenic CO[C@@H]1C[C@]23C(=C[C@@H]1O)CCN2CCCc1cc2c(cc13)OCO2 14692305 FCLDQBDXFYQJPD-KFKAGJAMSA-N 329.396 1.969 0 1 EDAF biogenic CC1(C)C=C(C(=O)NC[C@H](O)CNCc2cccs2)C(C)(C)N1 40828603 BHKJDHUTVPRBGQ-GFCCVEGCSA-N 337.489 1.402 0 1 EDAF CSCC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49113108 MMWMHTILOZSRBF-WFASDCNBSA-N 347.440 1.586 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H]([C@H](C)O)[C@@H]1C[C@H]23 85567337 DWLJVOJBWLYMJO-AXRAJECPSA-N 340.423 1.882 0 1 EDAF CC/C=C1\NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 238784529 IJOMOOCLEPIMNQ-XLVZXTRVSA-N 326.356 1.084 0 1 EDAF C[C@]12CC[C@@H]3C[C@@]1(CC[C@H]1[C@@]24CCC[C@@]1(C)C(=O)O4)C(=O)[C@]3(O)CO 95919182 ROHGZJRPRRSYLD-ZBCWEOQNSA-N 348.439 1.981 0 1 EDAF biogenic,in-vitro CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3cccs3)CCN2C1=O 25178650 USEQVDAUYUOJKB-AVGNSLFASA-N 349.456 1.382 0 1 EDAF biogenic COC(=O)CC[C@H](N)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587259707 LXJZOYAJCCRTNK-NSHDSACASA-N 343.387 1.271 0 1 EDAF Cc1cccc(CN2C(=O)c3ccccc3[C@]3(CC(=O)NC3=O)C2=O)c1 13737601 ZONGICSDUIQUEQ-FQEVSTJZSA-N 348.358 1.462 0 1 EDAF CN(C)CCCOc1cc(C(=O)N(C)C)n(Cc2ccccc2)n1 13861423 CBTKZZHWPOMCQT-UHFFFAOYSA-N 330.432 1.964 0 1 EDAF NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccncc1 1857762323 VZEIMBDINZRZCW-UHFFFAOYSA-N 333.413 1.700 0 1 EDAF O=c1cc(-c2ccccc2)oc2cc(O)c(OC[C@H](O)CO)c(O)c12 1857767846 IHPIOWRBGYZMOH-LLVKDONJSA-N 344.319 1.603 0 1 EDAF O[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 15206044 PHAPESVEHHOBEI-YTQIUSBHSA-N 340.416 1.611 0 1 EDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N[C@H](C)CN(C)C 770453 VBERWSUYMRWEBV-ACJLOTCBSA-N 333.432 1.892 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@H](O)[C@@H](C)[C@H]3O 2356422670 RJFZDOXRXVVKBY-ANXFEQOCSA-N 342.347 1.690 0 1 EDAF C[C@@]1(C(=O)NCc2cccnc2)CCN1C(=O)Cc1cccs1 61927592 MPIIXJSLZIKUII-KRWDZBQOSA-N 329.425 1.993 0 3 EDAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(CC3CC3)CCN21 2356619014 QNVLDTBUZFNPRD-WOJBJXKFSA-N 329.488 1.649 0 1 EDAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(OC)c3N[C@H](O)[C@@H]2C1 2356684320 NCJJBRVFWAFIMO-SUMWQHHRSA-N 343.383 1.148 0 1 EDAF CN(C)c1cccc(-c2ncnc(N3CCC(C(N)=O)CC3)n2)c1 66166033 PIWSNXUGFPPTEE-UHFFFAOYSA-N 326.404 1.306 0 1 EDAF CC(=O)NCCNC(=O)[C@@H]1Cc2c(-c3ccccc3)ccnc2O1 61927685 AUSQEAKJFNFFDC-INIZCTEOSA-N 325.368 1.304 0 3 EDAF NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCNCC2)c1 40919074 UKDWVGYGPSCEBE-UHFFFAOYSA-N 339.395 1.410 0 1 EDAF CCC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)NC(C)C)C[C@@H]21 95894001 OGQFJAWXEAJONO-YQQAZPJKSA-N 331.416 1.690 0 1 EDAF COc1cc([C@H]2Oc3cc(O)cc(OC)c3C(=O)[C@@H]2O)ccc1O 238759757 OOHNGBDTRILAQG-DLBZAZTESA-N 332.308 1.792 0 1 EDAF CCN(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccncc1 95895939 NGOYQTUHARRYEH-OKZBNKHCSA-N 325.412 1.660 0 1 EDAF CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1 96271653 ROEDSIOKFGAIQF-UHFFFAOYSA-N 340.431 1.755 0 1 EDAF CN1C(=O)[C@@H]2N[C@@H](/C=C/c3cccc(Cl)c3)N(C)[C@@H]2N(C)C1=O 253638303 JTPRUPCZQCGCFK-VSGOKCJSSA-N 334.807 1.433 0 1 EDAF CCOC(=O)CCc1cc2c(O)nc(O)nc2nc1C(F)(F)F 587368459 KJBNVAIOQZTJIP-UHFFFAOYSA-N 331.250 1.951 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(N)=O)ccc3[nH]2)c1 586935736 KMKROEGPFRPWQT-UHFFFAOYSA-N 347.400 1.344 0 1 EDAF NC(=O)CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656511 MDNOPCNHXPRUAW-UHFFFAOYSA-N 343.289 1.857 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)o1 586931167 NFFMYPLHDUAYBZ-UHFFFAOYSA-N 334.357 1.172 0 1 EDAF COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cn1 963548392 FLNDMTIBFTVPBL-UGSOOPFHSA-N 328.368 1.967 0 1 EDAF O=C1NC(=O)C(CSc2ccncc2)(CSc2ccncc2)N1 5940953 GUMLFELGTUQTMW-UHFFFAOYSA-N 346.437 1.939 0 1 EDAF O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2[C@H]2OCC[C@H]2[C@H]13 13153431 ADBRMMHYTJFVFR-LXWBFRFMSA-N 339.347 1.517 0 1 EDAF O[C@H]1Cc2c(cccc2OC[C@H](O)CNCc2ccccc2)C[C@H]1O 169319422 DBLCNFAMWPKNTN-QRQLOZEOSA-N 343.423 1.037 0 1 EDAF O=C1C[C@@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)NC1CCCCC1 169727280 SDKCDTRDSFWFOA-NVXWUHKLSA-N 328.412 1.752 0 1 EDAF Cc1ccc(C2=NN(CC(=O)NC[C@H]3CCCO3)C(=O)CC2)cc1 220080 IFVSXVAVWKXGOL-OAHLLOKOSA-N 329.400 1.617 0 1 EDAF C[C@@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 28225855 AUJKWLGOXRSXRX-KRTXAFLBSA-N 332.335 1.105 0 1 EDAF CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1N=O 103177415 KPQFNABLUHMRMB-UHFFFAOYSA-N 338.349 1.246 0 1 EDAF C[C@H]1CN(C)C(=O)c2c(O)c(C(=O)NCc3ccc(F)cc3)nn21 29129280 YBSJUADRBZFKJP-VIFPVBQESA-N 332.335 1.304 0 1 EDAF COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCO)CC[C@@H]2C 29569378 IZJHXNMVMRCLAW-NSHDSACASA-N 343.431 1.546 0 1 EDAF Cc1c(CC(=O)N2CCC[C@@H]2C(=O)O)c(=O)oc2c(C)c(O)ccc12 3863602 QXXBZHVEJDLPFM-CYBMUJFWSA-N 345.351 1.734 0 1 EDAF biogenic CC(=O)O[C@H]1C[C@@H](C)[C@H](C(=O)O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C(=O)O 40918090 SBTMGXIFRALHDM-VRUKSGGOSA-N 342.388 1.527 0 1 EDAF CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1OCC(=O)OC 45338645 NKHKPDRLBBCKBP-KPKJPENVSA-N 337.353 1.961 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCCOC)c1=O 43072578 ABIXUHSEHFCQMV-UHFFFAOYSA-N 342.399 2.000 0 1 EDAF CCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1 473135974 MDAYFFXJSSBQNS-UHFFFAOYSA-N 329.360 1.612 0 1 EDAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586940206 WZOJHANRBJTRBL-VIFPVBQESA-N 347.400 1.802 0 1 EDAF COc1cnc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1Cl 587065262 MRIQSONQLSEBMA-UHFFFAOYSA-N 338.776 1.934 0 1 EDAF CC1(C)C(=O)OC[C@@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976759 OGRIKNYXMSUKFX-VFZGTOFNSA-N 345.729 1.995 0 1 EDAF CCN1C=CN(CCN(C)S(=O)(=O)C(F)(F)F)C1=CN=O 1857621932 HVFQKNZVBYEBFY-UHFFFAOYSA-N 328.316 1.442 0 1 EDAF CN1CCNC(=O)[C@@H]1CC(=O)N1CC=C(c2ccc(F)cc2)CC1 13636538 OHQJLLVCUAONAC-INIZCTEOSA-N 331.391 1.262 0 3 EDAF CC(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 15267012 DJEFKGJBMQEDCR-AWEZNQCLSA-N 334.324 1.636 0 1 EDAF biogenic COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2CC(=O)O 169297245 NNXMMDLIBQXLIJ-RZLSGREXSA-N 347.367 1.323 0 1 EDAF COc1ccc2c(Br)c3n(c2c1)C[C@@H](O)CNC3=O 169352559 BOVRWIMDXLBREC-ZETCQYMHSA-N 325.162 1.517 0 1 EDAF c1ccc(Cn2nnnc2[C@H](c2ccncc2)N2CCOCC2)cc1 26438639 GEJSLLHIDFPQQJ-KRWDZBQOSA-N 336.399 1.538 0 3 EDAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2[C@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C 100771517 FRQMNJFBOJQRAQ-GTXIBESQSA-N 337.416 1.580 0 1 EDAF endogenous,in-man CC1(C)S[C@@H]2[C@@H](C(=O)NCc3ccccc3)CC(=O)N2[C@H]1C(=O)O 26376680 SKUXRVASNAUTHE-OSAQELSMSA-N 348.424 1.456 0 1 EDAF CCOC(=O)[C@H]1CCCN(C(=O)c2nc(-c3cccnc3)no2)C1 21526337 GYUXAVQPFQJBSP-LBPRGKRZSA-N 330.344 1.547 0 1 EDAF C[C@@H](O[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O 28755889 JFRPFZJSSBSVOO-BPLDGKMQSA-N 349.383 1.553 0 1 EDAF CCc1cn([C@@H]2O[C@H](C(=O)OC)C[C@H](O)[C@@H]2O)c2cccc(OC)c12 2356786880 SURBPXHMQDMAKC-ZFZWDLNGSA-N 349.383 1.395 0 1 EDAF C[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 670 XUKAVPATXGYVKJ-IAISJRAMSA-N 339.439 1.545 0 1 EDAF biogenic COC(=O)c1c[nH]c(-c2ccc(OC[C@@H](O)CNC(C)(C)C)cc2)n1 39241331 DFFSYKFHFWXMDV-ZDUSSCGKSA-N 347.415 1.991 0 1 EDAF CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)s2)CC1 38266778 UDYSZLPFJUYDDW-UHFFFAOYSA-N 337.489 1.747 0 1 EDAF COc1ccc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 137892086 BGLJRKOVCUWFSV-KGLIPLIRSA-N 331.759 1.926 0 1 EDAF CC(C)CNc1c2n(c(=O)n(CCN)c1=O)[C@@H](c1ccccc1)CN2 82209558 RUCMNTXNNZYPHH-CQSZACIVSA-N 343.431 1.052 0 1 EDAF CNC(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O 137838610 ZSEOREOETLDFKP-UHFFFAOYSA-N 337.335 1.835 0 1 EDAF CSCn1c2ccccc2n2c(=O)cc(N3CCNCC3)nc12 95590403 JNBGYCINYDYMSE-UHFFFAOYSA-N 329.429 1.379 0 1 EDAF NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl 84602084 ZHRHWGNFAKOKSF-UHFFFAOYSA-N 343.817 1.752 0 1 EDAF COC[C@@H]1OS(=O)(=O)N[C@H](CC(=O)SC(C)(C)C)[C@H]1C 263591733 MBNYXAQOZRSDIH-BBBLOLIVSA-N 325.452 1.319 0 3 EDAF CCOC(=O)c1cnn2c1[nH][n+](=O)c1ccc(C(F)(F)F)cc12 377826562 DHZLMYLJEXMGKD-UHFFFAOYSA-O 327.242 1.926 0 1 EDAF CC1=C(c2ccc3nc(C[C@@H]4COCCO4)[nH]c3c2)NNC(=O)C1 586911460 YWOONWOHISQNEJ-GFCCVEGCSA-N 328.372 1.276 0 1 EDAF NS(=O)(=O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586905831 DMEGZYAIQGTQIQ-RIYZIHGNSA-N 341.348 1.879 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc([C@H](N)N=O)cc2[nH]1 587257100 ZFIBBQFFVRDDHZ-QMTHXVAHSA-N 333.392 1.888 0 1 EDAF COc1ccccc1CNC(=O)[C@H](Cc1ccc(O)cn1)NC(C)=O 12946832 YWPKDQOCAMCDCF-INIZCTEOSA-N 343.383 1.159 0 1 EDAF O=c1n(CCN2CCN(c3ccccc3)CC2)c(O)c2n1CCCC2 169714866 NBULFPJENWKOME-UHFFFAOYSA-N 342.443 1.514 0 1 EDAF CO[C@@H]1CCN(c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)C1 1857594689 NNXYKLYFWFCOPF-TZMCWYRMSA-N 332.379 1.336 0 1 EDAF Cc1cc2c(s1)c1cnn(CC(=O)N3CCOCC3)c(=O)c1n2C 1350593 RXBNLKRQIYZSHD-UHFFFAOYSA-N 346.412 1.117 0 1 EDAF CCOC(=O)CCC(=O)OCC(=O)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 101632081 VODHMAGXODGYJX-REWJHTLYSA-N 325.405 1.814 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356383182 CJCBGGAXNPMSNO-ONIAQPFYSA-N 345.418 1.745 0 1 EDAF CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1[C@@H](O)[C@@H]23)Nc1ccccc14 2356738711 UBTOWVZIZOJGLD-UQWBFEFOSA-N 338.407 1.802 0 1 EDAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O 34987200 IRWAWCYBXABVBI-BMJMZVRVSA-N 337.379 1.006 0 1 EDAF O=C(Nc1ccc(F)cc1)OC[C@@H]1CSCCS(=O)(=O)N1 72104616 DJPKEMQFNGPLKZ-LLVKDONJSA-N 334.394 1.409 0 3 EDAF CC[C@H](CN1C=CN(C)/C1=C/N=O)NS(=O)(=O)C(F)(F)F 148117207 FQUBFDFXMMWURB-WSQKDGNHSA-N 328.316 1.488 0 1 EDAF COc1cc(OC)c2c(c1)C(=O)[C@@H](OC(C)=O)C1=C(C)CO[C@]12OC 238758887 VGKVXLSSTALJMX-ZWKOTPCHSA-N 348.351 1.978 0 1 EDAF CNC[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C 95856764 XJHVRUWFSLOUIR-XJKCOSOUSA-N 335.448 1.192 0 1 EDAF O=C(NCCCN=c1[nH]c2ccccc2[nH]1)c1ccc2c(c1)OCO2 473171794 VRNJSGUQFBELLC-UHFFFAOYSA-N 338.367 1.946 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cccc(Br)c3[nH]2)[C@H]1C(=O)O 587970335 FVEPCGZTONOPPO-WHUPJOBBSA-N 325.118 1.824 0 1 EDAF O[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1CCOCC1 586917345 SLRUGXYWLRJFKI-QGZVFWFLSA-N 331.416 1.855 0 1 EDAF COc1ccc2c(c1OC)[C@]1(C=C(CO)OCC1=O)N(C)[C@H](C)C2 962640447 QYPHAFCAQHURLF-ADLMAVQZSA-N 333.384 1.251 0 1 EDAF N[C@@](CCc1ccc(Br)cc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777378 MCPOEPDXAXNFTE-COPLHBTASA-N 342.189 1.885 0 1 EDAF COc1ccccc1C(=O)c1cnc(NC2CCN(C)CC2)nc1N 14950228 XLHDJCUNHIRTDD-UHFFFAOYSA-N 341.415 1.805 0 1 EDAF CN1CCC(=O)[C@]2(CCN(C)[C@@]23C(=O)Nc2ccc(Cl)cc23)C1 169332058 BJHKPAPMLWRFDR-IRXDYDNUSA-N 333.819 1.714 0 1 EDAF CO[P@@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1 1857588428 LIEIKZRNGVBKGW-HXUWFJFHSA-N 327.298 1.878 0 1 EDAF Cn1cccc1Cc1nnc(SCC(=O)NC[C@@H]2CCCO2)n1C 2713756 UXHWPNRTJCWMJG-ZDUSSCGKSA-N 349.460 1.132 0 3 EDAF Cn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 3913572 XANCATHYYNPLSK-UHFFFAOYSA-N 336.369 1.021 0 1 EDAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C 100771516 FRQMNJFBOJQRAQ-MPAGMKBFSA-N 337.416 1.580 0 1 EDAF endogenous,in-man COc1cc(OC)c2c(c1)C(=O)[C@H](OC(C)=O)C1=C(C)CO[C@]12OC 2356392958 VGKVXLSSTALJMX-QZTJIDSGSA-N 348.351 1.978 0 1 EDAF COc1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1 53296157 FXILRUZRXBSGDE-UHFFFAOYSA-N 326.360 1.942 0 1 EDAF COc1ccccc1-c1cc(NC(=O)[C@H]2CCC(=O)NC2)ncn1 117308050 NFQWUUWZHAEWSA-NSHDSACASA-N 326.356 1.617 0 1 EDAF CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]13CCN(C)[C@@H]2C5 100308888 DENICFHULARDRG-VUKOWNLVSA-N 329.396 1.789 0 1 EDAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1OCC(=O)O 27868024 INEQMHFVKPCUBI-OAHLLOKOSA-N 334.372 1.972 0 1 EDAF CCCn1cc(-c2ccn(CC(=O)Nc3cnn(CC)n3)n2)c(C)n1 20386375 JIWJEXSNPYDGMD-UHFFFAOYSA-N 342.407 1.715 0 1 EDAF CCNC(=O)[C@]1(C)CCN(C(=O)c2cccc(OC(C)=O)c2C)C1 61907097 QYJRCXCRPSDDFN-GOSISDBHSA-N 332.400 1.909 0 3 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 26257817 VMRNCMCYDMPKHE-SBCNTATESA-N 341.407 1.093 0 1 EDAF COc1cc2oc3c(c(=O)c2c(O)c1CC=C(C)C)C[C@H](O)[C@H](O)C3 2356722273 BITWJRJAUFCALC-QWHCGFSZSA-N 346.379 1.836 0 1 EDAF CO[C@@H]1C=CC2=CCN3C(=O)C(=O)c4cc5c(cc4[C@@]23C1)OCO5 15203888 QYDKZFIIDLSXCP-ADLMAVQZSA-N 325.320 1.550 0 1 EDAF biogenic CN(C)CCNc1nc2cc(-c3nnn[nH]3)ccc2c2cnccc12 140007765 IRUKPEHSSLUVJL-UHFFFAOYSA-N 334.387 1.937 0 1 EDAF COc1ccccc1/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C 13826931 XCIGERFQHDEQOA-MDZDMXLPSA-N 326.356 1.150 0 1 EDAF COC(=O)C(C(=O)OC)[C@H]1O[C@@]23COCC[C@@]2(C)[C@@H]3c2ccccc21 169297261 TVHJIEFSEOKEJD-STEAMIEHSA-N 346.379 1.983 0 1 EDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OCc2ccn3c2[C@@H](CC3=O)OC1=O 2356432605 GIJYIMKQGYYPHX-PCJJGOFDSA-N 347.367 1.897 0 1 EDAF CC(C)C(=O)Nc1cc(=N)c2ncc3cc(C(=O)CCO)[nH]c1c32 2356344088 ZAUCCBVYZOJZFK-UHFFFAOYSA-N 326.356 1.793 0 1 EDAF CC(C)C(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@H]1O 2356287017 WNTZBDWRQCZBEP-XKAARJIMSA-N 332.322 1.450 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)C1CCOCC1)COC3 2356299162 AESUUJARGWEHFT-CYBMUJFWSA-N 345.399 1.659 0 1 EDAF CC1CCN(C[C@@H](O)CN2C(=O)C3=C(SCCS3)C2=O)CC1 103281051 RERLRFJNNXYFFP-LLVKDONJSA-N 342.486 1.140 0 1 EDAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2COC[C@H]1c1cn[nH]c1C2 101860692 RGUPYBOUXQTOCS-YGRLFVJLSA-N 339.804 1.750 0 1 EDAF CN1C[C@@H](N(C)C)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356507302 ZKRRVVDMRRFSQS-IRXDYDNUSA-N 346.475 1.619 0 1 EDAF CS[C@@]1(CO)C(=O)N(C)[C@](Cc2ccccc2)(SC)CN1C 2356562060 MHIUKVANXZGZSA-CVEARBPZSA-N 340.514 1.744 0 1 EDAF CNc1nc(NCC(F)(F)F)nc(N(CO)CC(F)(F)F)n1 27420038 OWOIAWPLJHGHQJ-UHFFFAOYSA-N 334.224 1.206 0 1 EDAF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21 13338645 CRDIEFKOFIWRAF-YZTAHQKSSA-N 346.379 1.490 0 1 EDAF biogenic CC(C)CNC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1 33003764 UIFSPNSDVMEECP-UHFFFAOYSA-N 326.400 1.994 0 1 EDAF CCCn1nccc1NC(=O)CN1CCC[C@H]1Cn1nc(C)nc1C 69511118 SJZOICKKCMVPHN-HNNXBMFYSA-N 345.451 1.605 0 1 EDAF CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(CC(C)C)nc3n2)C1 82231793 HCDTZLNZMJQJPR-GFCCVEGCSA-N 329.404 1.231 0 1 EDAF CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95677860 TWVDNKQJDYICCW-IIAWOOMASA-N 336.436 1.226 0 1 EDAF CC(=O)c1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587203802 MHBXYBIVWMTMAJ-CQSZACIVSA-N 330.388 1.844 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN=CNC2=O)N1 587794344 MMNJIIMWKUNUNT-CPFSXVBKSA-N 326.169 1.476 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 586929785 JQYYCAICBFWIGN-UHFFFAOYSA-N 334.357 1.367 0 1 EDAF Oc1nc(O)c2cc3c(nc2n1)-c1cnn(-c2ccccn2)c1CC3 587556541 BALJTZFWGNMWOA-UHFFFAOYSA-N 332.323 1.782 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(Br)c(F)c2[nH]1 586922028 HZVDSPYJHTWSAL-YFKPBYRVSA-N 338.073 1.642 0 1 EDAF COc1cc(O)ccc1-c1cn2c(=O)n(-c3ccccc3)nc2c(N)n1 1857556922 UVFATQJHJQXQPF-UHFFFAOYSA-N 349.350 1.844 0 1 EDAF C/C=C/C=C/C(=O)O[C@H]1CCC=C[C@@H](O)[C@H](O)[C@@H](CCC)OC1=O 253798381 TXPRZPDVUZCNLB-KILJJAISSA-N 338.400 1.814 0 1 EDAF CN1CCC[C@@H](OC(=O)CCCCC(=O)O[C@@H]2CCCN(C)C2)C1 4144139 NZMLWUABDABMQU-HZPDHXFCSA-N 340.464 1.822 0 3 EDAF O=C(O)CN1C(=O)/C(=C/c2ccc(O)cc2)N=C1C1=NCCCC1 58631728 KWTZIKNBXSFKTQ-ZROIWOOFSA-N 327.340 1.683 0 1 EDAF in-vitro COc1ccc2c(c1)=C/C(=C1\N=NN(c3ccc(C)cc3)N1)C(=O)N=2 100558903 WVCMIVNEXYXJKG-ICFOKQHNSA-N 333.351 1.548 0 1 EDAF COC(=O)C(C(=O)OC)[C@@H]1O[C@@]23COCC[C@@]2(C)[C@@H]3c2ccccc21 102728647 TVHJIEFSEOKEJD-LVFSCSRESA-N 346.379 1.983 0 1 EDAF COc1cccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c12 101863225 TVRBMXAEOOWAEX-UHFFFAOYSA-N 342.399 1.973 0 1 EDAF CCN1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(C)cc3)C2)CC1 20724655 XDICQWFFBWVHJP-SFHVURJKSA-N 343.471 1.550 0 1 EDAF COC(=O)C1=CCC[C@@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O 2356378187 ZALUTFUTOCLYRF-YVEFUNNKSA-N 332.308 1.690 0 1 EDAF O=S(=O)(c1ccc(Br)cc1)N1[C@@H]2COCOC[C@@H]21 26832963 OXNIGGOSWLLDQN-QYJAPNMZSA-N 334.191 1.195 0 1 EDAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)C2CC2)CN(C)C(=O)C1 2356585934 GQYCDQUNCRYIME-CABCVRRESA-N 337.464 1.398 0 1 EDAF CC=C(C)C(=O)O[C@@H]1CCN2CC[C@@H](COC(=O)C(=CC)CO)[C@H]12 2356593145 YMUQRQKYYOWGPN-ARFHVFGLSA-N 337.416 1.440 0 1 EDAF C[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCC[C@@H]1C(N)=O 2356609936 QDUQFTWXBVAWQS-JOYOIKCWSA-N 347.346 1.624 0 1 EDAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2OC[C@](C)(O)[C@H]2O)c1C 2356712411 BKIWXDGTJBVMPR-WBAXXEDZSA-N 334.368 1.593 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)cc1 2356765769 NANPBJBWLSUJDW-CUDHKJQZSA-N 341.407 1.632 0 1 EDAF C[C@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 28225858 AUJKWLGOXRSXRX-MADCSZMMSA-N 332.335 1.105 0 1 EDAF COCCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(OC)c(F)c2)C1 61897022 KJDPEUSITURHRY-QGZVFWFLSA-N 338.379 1.449 0 3 EDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(OC)c1O 14436366 OGGVSBOPKJAJQA-IRXDYDNUSA-N 348.307 1.498 0 1 EDAF biogenic COCCN1C(=O)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C 195484544 RJZZSCSWVGZKRO-FVQBIDKESA-N 334.416 1.837 0 1 EDAF N=c1[nH]cc2nc(-c3cnn4cccc(Br)c34)nc-2[nH]1 587006087 BYIPABLRJHAQSX-UHFFFAOYSA-N 330.149 1.794 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc3cn[nH]c3cc2[nH]1 587205081 WZLFQJMLPVKLAE-ZDUSSCGKSA-N 328.376 1.518 0 1 EDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587236181 UFNPKSTVCIPISD-WDEREUQCSA-N 325.372 1.168 0 1 EDAF CC(C)Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1 12405546 SBXUUMJHSPBACO-UHFFFAOYSA-N 331.420 1.418 0 1 EDAF COc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1 12509042 SZSULZUPSWDMKP-UHFFFAOYSA-N 330.392 1.628 0 3 EDAF COc1ccc(-n2c(=O)cc(N3C[C@H](C)O[C@H](C)C3)[nH]c2=O)cc1 13147389 NWYPADYNQDUUSI-TXEJJXNPSA-N 331.372 1.148 0 3 EDAF CCOC(=O)CCCn1cc(N)c2cc(OC)c(OC)cc2c1=O 13800932 YJYVJZVHFWSXFS-UHFFFAOYSA-N 334.372 1.944 0 1 EDAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC(O)CC1 150560692 ZPLRPUJYZRRTQK-UHFFFAOYSA-N 343.383 1.578 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4ccnnc4)c3)CC2)c(=N)[nH]1 1857564227 UNGXAKLKRHIMSF-UHFFFAOYSA-N 348.414 1.085 0 1 EDAF O=c1c2cnc(N3CCC(O)CC3)[nH]c-2cn1Cc1cccc(F)c1 1857594130 SKNLZQQHYSTDNF-UHFFFAOYSA-N 342.374 1.825 0 1 EDAF C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)C[C@@H]2N3)cc1 100107741 JHJKTHBCWFMANP-XNFHSKHFSA-N 341.455 1.318 0 1 EDAF CC(C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@H]3C1=O 101283747 YYCUEGFWOZNMGC-CYJAXWMASA-N 327.380 1.920 0 1 EDAF Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C 25982524 KMVGGEMBEYLCFD-MNDPQUGUSA-N 346.412 1.437 0 1 EDAF O=S(=O)(NC[C@@H](c1cccnc1)N1CCOCC1)c1ccccc1 23180347 AZQPFEWEYUIBOB-KRWDZBQOSA-N 347.440 1.433 0 3 EDAF NC(=O)[C@H](CCC(=O)O)NC(=O)c1cccc(-c2cccc(O)c2)c1 58592553 CILFKLCFPHNPJZ-HNNXBMFYSA-N 342.351 1.508 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@H]1O)c1ccccc1 2356327982 MOZDFHCKPLCKEJ-FGTMMUONSA-N 344.386 1.474 0 1 EDAF CN(C)CCN1CC[C@H]2CN(C(=O)c3ccccc3)CC[C@@H]2CC1=O 2356810858 BCDZUHDILFAVTO-MSOLQXFVSA-N 343.471 1.949 0 1 EDAF COc1ccc(-c2cc(C(=O)N3CCOCC3)nc(C)c2CN)cc1 66128744 LFSKYWXQFJMSRJ-UHFFFAOYSA-N 341.411 1.997 0 1 EDAF O=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)C3CC3)C[C@H]12 4235867 JKOXISQXLXMSST-CYBMUJFWSA-N 333.775 1.355 0 1 EDAF biogenic O[C@@](CNCc1cccnc1)(Cn1cncn1)c1ccc(F)cc1F 40860843 UJBVYEMKBCOLEK-KRWDZBQOSA-N 345.353 1.629 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(F)c(F)ccc3[nH]2)n(C)c1 586946559 AFBRFKCAPQSGRR-UHFFFAOYSA-N 326.328 1.755 0 1 EDAF Cc1nc(C(=O)O)c([C@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)[nH]1 962901665 KFLGREHYOADTFK-MEDUHNTESA-N 333.319 1.418 0 1 EDAF C=c1[nH][nH]c(=O)/c1=C\c1cn(-c2ccccc2)nc1-c1cccs1 3188081 KQFLWIJDXITMNM-GDNBJRDFSA-N 334.404 1.856 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4ccncc4)c3)CC2)c(=N)[nH]1 1857619368 RKHNFHUTFHUIOV-UHFFFAOYSA-N 347.426 1.690 0 1 EDAF COc1ccc(-c2nc(-c3cnccn3)n(COCCO)n2)cc1 1635118 XZCNBTHYEKRGTP-UHFFFAOYSA-N 327.344 1.377 0 1 EDAF C[C@]1(CO)[C@H](O)C(=O)C[C@]2(C)[C@H]3CCc4cocc4[C@]3(CO)CC[C@@H]12 6067469 MCWBEUKGVFWARY-IGOIZDSHSA-N 348.439 1.821 0 1 EDAF CN(Cc1nncn1C)C(=O)c1cc(COc2ccccc2)[nH]n1 67432008 AIEQHTBEXLSWAA-UHFFFAOYSA-N 326.360 1.389 0 1 EDAF COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O 14455067 BRWKQWFEHBAUSN-ZWKOTPCHSA-N 348.351 1.695 0 1 EDAF biogenic NC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 40848188 NQCSQVWGCQURCC-GFCCVEGCSA-N 341.314 1.002 0 1 EDAF C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N1CCNCC1 82070599 YNRLGSWPXVOPSP-GFCCVEGCSA-N 344.440 1.360 0 1 EDAF CCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)CCN2 82204464 IXDKLCUUFUBPOL-UHFFFAOYSA-N 330.388 1.466 0 1 EDAF COC(=O)c1ccnc2[nH]c(Cc3ccc(CC(=O)O)cc3)nc12 587959869 RLYWVVJCZRTMAP-UHFFFAOYSA-N 325.324 1.962 0 1 EDAF O=C(O)C1CCC2(CC1)c1c3c(cc4c1OCCO4)CC(=O)N2CC3 963269438 JDHBZXYACVRHKG-UHFFFAOYSA-N 343.379 1.869 0 1 EDAF CC(C)c1nn(C)c2c1[C@@H](c1cccc(S(N)(=O)=O)c1)NCC2 962906313 FMVBYIDLDGNZOO-MRXNPFEDSA-N 334.445 1.426 0 1 EDAF OCC1(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)CC1 1772626430 WQJGGGHIDXGZDX-JOCQHMNTSA-N 340.431 1.994 0 1 EDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)NCC2CC2)C1 1772647230 RIJDUKQOVGDMLM-BETUJISGSA-N 349.460 1.502 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCc2cccc(Cl)c2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582143 VABIEWIYLBKCPA-ZNLHFFCSSA-N 343.738 1.450 0 1 EDAF CN(C)CCc1c(C(N)=O)[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 13605879 URTDENBPUWWUNT-NSHDSACASA-N 330.388 1.022 0 1 EDAF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 169692929 QSMMSROGHQAUSB-KRZFULPNSA-N 329.396 1.993 0 1 EDAF CC1CCN(C[C@H](O)CN2C(=O)C3=C(SCCS3)C2=O)CC1 103281048 RERLRFJNNXYFFP-NSHDSACASA-N 342.486 1.140 0 1 EDAF CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100375691 CJDRUOGAGYHKKD-YNVBRUKISA-N 326.440 1.555 0 1 EDAF CO/C(O)=C1\C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccncc1 101556400 YSYHKQXCPQMELB-JASJWYONSA-N 342.355 1.133 0 1 EDAF CCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 64417261 GYYCCGSSAHZXFT-UHFFFAOYSA-N 337.449 1.919 0 1 EDAF C[C@@H]1C=CC=C[C@@H]2O[C@@H]3[C@H](O)C[C@@H]4C=C[C@H](C=CC(=O)NC1)[C@H]2[C@H]34 2356799486 UMVKTYCOYYLLPX-MNYWXNLXSA-N 327.424 1.988 0 1 EDAF O=C1CC[C@@H](NC2=N[C@@H](C3CC3)N=C(c3cccc(Cl)c3)N2)CN1 219560577 ZCFYVQURNAPQPT-HIFRSBDPSA-N 345.834 1.650 0 1 EDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC)N(C[C@H]2O)[C@H]3C1)OCO5 15266261 UTDHPQRGDUUFNN-MTCAZGHCSA-N 331.368 1.332 0 1 EDAF biogenic CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCN(C)CC3)cc21 40465120 CJAADLOWSINYHD-UHFFFAOYSA-N 348.378 1.154 0 1 EDAF CNCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 40846311 RWABHINIKARYOX-UHFFFAOYSA-N 334.401 1.603 0 1 EDAF Cn1c(C(=O)NC[C@@H](N)C(=O)O)cc2c(Br)cccc21 43064577 VXMREKWHJRDVPN-SECBINFHSA-N 340.177 1.083 0 1 EDAF Cc1oncc1C(=O)N1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2C)C1 96064378 GBQPOSVLWDETSB-VYDXJSESSA-N 332.448 1.614 0 1 EDAF c1cc(-c2nnn3c2CO[C@@H](CNCC2CCOCC2)C3)ccn1 96087221 DMQCMXQTFMONOS-HNNXBMFYSA-N 329.404 1.255 0 1 EDAF Cc1nc(CN2C[C@H]3CN(C(=O)c4cnccn4)C[C@@H]3C2)cs1 299843295 PYLDFLCJDQXDSR-STQMWFEESA-N 329.429 1.446 0 1 EDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nncn1N 587868184 HPDIVJHTELCACA-UHFFFAOYSA-N 325.254 1.267 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)c1 586929395 FQDLXAFWFHIZGD-UHFFFAOYSA-N 331.357 1.090 0 1 EDAF Cc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1Br 586922936 MRUPFJJYOIBNDB-ZETCQYMHSA-N 334.110 1.811 0 1 EDAF COC(=O)c1cccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587141701 UVNSEZXXCQRSAW-UHFFFAOYSA-N 349.343 1.803 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)o1 586931373 SBSSEIZKFPNKTD-UHFFFAOYSA-N 333.373 1.357 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2Cc3cc4c(O)nc(O)nc4nc3[C@@H]2C1 587558716 SMSAPNIANNEQCR-MWLCHTKSSA-N 344.371 1.943 0 1 EDAF CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1 100034992 BZFQBRSDORUYAB-WGIXJMRHSA-N 327.444 1.557 0 1 EDAF in-vivo O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CCCC1 211837 ZPJKGHHMJWFTJD-UHFFFAOYSA-N 341.411 1.567 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nnn[nH]4)s3)CC[C@H]2CN1 3823179 MNVQONXYNHRFDP-MMWGEVLESA-N 333.417 1.875 0 1 EDAF CCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC 4353979 HQZHDTWDPMOFLB-UHFFFAOYSA-N 342.465 1.218 0 3 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@H]1C 2356423928 GXBAKQFLYWSOJH-DEQVHRJGSA-N 326.345 1.049 0 1 EDAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCCC2)n1 2356288803 LFWCXGDPUPCWGF-BSDSXHPESA-N 349.475 1.098 0 1 EDAF O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1 28133295 NZVMDOXMQRLFFH-WPRPVWTQSA-N 331.246 1.705 0 1 EDAF Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12 28644691 JXFCPNHGRLWSST-WDEREUQCSA-N 346.406 1.646 0 1 EDAF O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(-c2ccccc2)s1 103282974 SUOFOXVDQKBAPR-MRVPVSSYSA-N 334.382 1.885 0 1 EDAF COCCN1C(=O)CNc2ncc(-c3ccc(C(C)(C)O)nc3)nc21 113196488 XSQAJVDTZWOBMX-UHFFFAOYSA-N 343.387 1.171 0 1 EDAF CC=C(C=C(C)C=CC=CC[C@H](C)[C@@H](O)[C@@H](O)C(N)=O)C(=O)OC 2356819740 FEQKQISWJNDCPC-NUEKZKHPSA-N 337.416 1.398 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@H](NCC5CC5)CO[C@@H]43)nn2)cc1 2356820922 FPMKIGZQLKCBOL-BRSBDYLESA-N 326.400 1.652 0 1 EDAF COc1cc2c(cc1OC)=CN1CCc3cc4c(cc3[C@H]1C=2)OCO4 2356836780 LDOWVQURPZLAKA-MRXNPFEDSA-N 337.375 1.564 0 1 EDAF COc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(C[C@@H](C)O)cc1=O 14828358 HHVGNERHSSAHHN-XLFHBGCDSA-N 346.335 1.840 0 1 EDAF biogenic COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CC(=O)O 261143952 NNXMMDLIBQXLIJ-KQTLUZQSSA-N 347.367 1.323 0 1 EDAF CNS(=O)(=O)c1cccc(N=c2[nH]c(Cl)nc3[nH]cnc23)c1 473118928 MAVNHSQHQVIPFL-UHFFFAOYSA-N 338.780 1.080 0 1 EDAF CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(F)cc2Cl)[nH]n1 473108564 NMJZVSQEWXBFIJ-UHFFFAOYSA-N 332.744 1.826 0 1 EDAF COC(=O)C[C@@H](C(=O)OC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445097 WPDCVKGIUHLISC-FTLABTOESA-N 348.351 1.554 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(CCO)cc2[nH]1 586945312 DERJEJZYBPGDAY-UHFFFAOYSA-N 349.412 1.715 0 1 EDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)C2 587615112 WAIYSKVQOQWJSI-RHSMWYFYSA-N 346.360 1.911 0 1 EDAF O=C(O)Cn1ccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 957921606 ZLFMHBWKMODONG-UHFFFAOYSA-N 335.385 1.419 0 1 EDAF COC(=O)c1cccc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)n1 962931718 OXCNPNGGEQLBIC-QGZVFWFLSA-N 339.395 1.805 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ccn(CC(F)F)n2)N1 962923186 QFXPKUOVAGVPIT-FZMZJTMJSA-N 325.290 1.976 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCc2cccc(F)c2F)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582183 JFOVWTWJGNBRCJ-WJRHDCNNSA-N 345.273 1.075 0 1 EDAF COCCN1C(=O)N[C@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 169356123 RJZZSCSWVGZKRO-IMJJTQAJSA-N 334.416 1.837 0 1 EDAF O=C(CN1CCC[C@H]1C(=O)N1CC[C@@H](F)C1)N1CCCCCC1 169697083 QYLOQIVKCMQVOP-CABCVRRESA-N 325.428 1.424 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCNC(C)=O)cc21 28766050 VQPGRVSVUDQKIL-UHFFFAOYSA-N 335.335 1.407 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(C)o3)[C@@H](O)[C@@H]2O)n1 2356294211 NURQLQMRJKWTAF-OXXUSNJHSA-N 332.400 1.570 0 1 EDAF COc1ccc(CN2CCN3C(=O)N(C4CCOCC4)C[C@@H]3C2)cn1 2356302547 YIOWRXAYGOARNB-INIZCTEOSA-N 346.431 1.191 0 1 EDAF C[C@H](CO)C1=CC[C@]2(C)C[C@@H]3[C@H](C)[C@H](O)[C@]4(O)OC(=O)C(=CC[C@H]12)[C@@H]34 2356325108 VVHAZGQJJARDLE-YJXOGSTNSA-N 348.439 1.776 0 1 EDAF O[C@@H]1[C@@H](COCc2ccccc2)O[C@@H](Cc2ccccc2)[C@H](O)[C@H]1O 40565799 VFJMLQFLJZZURM-PXTPFGJHSA-N 344.407 1.296 0 1 EDAF CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1 96271464 AATBKSLPLAFVJV-UHFFFAOYSA-N 334.405 1.078 0 1 EDAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccs2)nc1O 299816004 NTRVQZIMCYITJZ-UHFFFAOYSA-N 342.424 1.628 0 1 EDAF Cc1cccc(CN2C[C@H]3COC[C@@]3(CNC(=O)c3ccno3)C2)n1 299841929 BRPNCYGISDDCLY-KBXCAEBGSA-N 342.399 1.256 0 1 EDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(I)cnc2[nH]1 587236463 WNVCUCNSENIBEV-BQBZGAKWSA-N 342.140 1.412 0 1 EDAF CCc1ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586936929 BOZJNKPVMNIUAS-SNVBAGLBSA-N 333.417 1.898 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccc(Br)nc3[nH]2)[C@@H]1C(=O)O 587970993 QENPMLUGAWQVQP-BQBZGAKWSA-N 326.106 1.219 0 1 EDAF CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@@H](C)n2ncnc2N1C 587556409 VISFIZJHGAVPSH-MRVPVSSYSA-N 325.332 1.470 0 1 EDAF C[C@@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 214869395 PRWQQLFMBINSAW-ABAIWWIYSA-N 340.383 1.254 0 1 EDAF Cc1ccc2cc(CN[C@@H](C)CO)c(N3CCC(O)CC3)nc2c1 12121786 FLQDKOKKVHCBSR-AWEZNQCLSA-N 329.444 1.975 0 1 EDAF CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)cc1 15962650 SXJOGNYDYHHABL-UHFFFAOYSA-N 338.389 1.068 0 3 EDAF COC(=O)C(C(=O)OC)[C@H]1O[C@@]23COCC[C@]2(C)[C@@H]3c2ccccc21 169297263 TVHJIEFSEOKEJD-ILRDRHFLSA-N 346.379 1.983 0 1 EDAF COCCNCc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1 168684796 FSTZVIZVILWMNI-UHFFFAOYSA-N 325.372 1.359 0 1 EDAF Cc1ccc(-c2n[nH]c(=O)n2NC(=O)c2ccccc2C(=O)O)cc1 1647283 QQRWCWVNNZNERE-UHFFFAOYSA-N 338.323 1.629 0 1 EDAF CS(=O)(=O)NC[C@@H]1COCc2nc3cc(C(F)(F)F)ccc3n21 2356300042 SJOFOHNYUPBTMW-SECBINFHSA-N 349.334 1.676 0 1 EDAF CN1C(=O)C(Cc2nccc3c2[nH]c2ccccc23)C(=O)N(C)C1=O 103021619 XXAXHZJOKAYQQG-UHFFFAOYSA-N 336.351 1.925 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)Nc2cccc(N)c2)C[C@H]2CC[C@@H]1N2C 27760684 KRQVCQKDOFNAHI-QPSCCSFWSA-N 333.388 1.842 0 1 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@H](O)[C@H](C=Cc3ccccc3)O2)O1 2356523179 JKIRIPQYXPLBKK-GJGATLCTSA-N 330.380 1.841 0 1 EDAF O=C1[C@@H]2CCCN2C(=O)N1CCCNC[C@H]1CCc2ccccc2O1 35845951 OUVMOPNMMNGSPW-CVEARBPZSA-N 343.427 1.787 0 1 EDAF CC1CCN(C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)CC1 618013536 VVFCTUKWVOESNM-ZQIUZPCESA-N 330.432 1.453 0 1 EDAF CC(C)CCN(C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014932 OHPQLYFWAPXZRO-ZQIUZPCESA-N 332.448 1.699 0 1 EDAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(N)c1 299856253 COPVCWOFXMSQCU-HNNXBMFYSA-N 329.356 1.071 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1 587248054 AZQFRACSINULJY-HNNXBMFYSA-N 338.433 1.168 0 1 EDAF COc1nccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c12 586929965 KPQIFDKWPMPBDO-UHFFFAOYSA-N 348.384 1.501 0 1 EDAF COc1cc2c3c(c1)O[C@](c1cccnc1)(c1nc[nH]n1)[C@@H](C2)C3=O 587439549 WGOGBNWUASBPGN-UGSOOPFHSA-N 334.335 1.900 0 1 EDAF Cc1nnc2n1C[C@H](C(=O)n1ncc3ccc(Cl)cc3c1=O)CC2 587654856 ORYURMBGYMYXRK-LLVKDONJSA-N 343.774 1.853 0 1 EDAF Cc1c2c(nn1C)[C@@H](c1cnc(NC(C)C)nc1)N[C@@H](C(=O)O)C2 962704932 DXEDWCJSHJREAG-CHWSQXEVSA-N 330.392 1.027 0 1 EDAF CCOC(=O)[C@@H](CC(C)=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963118384 CFOJVWHJCYXBHW-CRAIPNDOSA-N 333.384 1.904 0 1 EDAF COCCn1c(=O)n(CCc2cccnc2)c(=O)c2c(C)csc21 1857589493 YOCSNWMASOZIAW-UHFFFAOYSA-N 345.424 1.817 0 1 EDAF Cc1cc(O)nc(-c2c(C)nn(CCC(=O)N3CCCC3)c2C)n1 1857602723 NBXHCZWRQDYIJK-UHFFFAOYSA-N 329.404 1.983 0 1 EDAF CCn1cc2[nH]c(OC)c(CNC(=O)[C@H]3CCCN(C)C3)cc-2c1=O 1857607331 WSGQLZZIOJBARK-LBPRGKRZSA-N 346.431 1.268 0 1 EDAF Cc1nccc2[nH]c(=O)c(C(=O)NCc3ccc4c(c3)OCO4)cc12 3061433 VOZYBVHXWNHSFH-UHFFFAOYSA-N 337.335 1.890 0 1 EDAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4049463 GNLBKMODYPDONZ-NVXWUHKLSA-N 344.367 1.497 0 1 EDAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCO 4049510 VEEOXGQNDQIRFX-WMZOPIPTSA-N 340.379 1.896 0 1 EDAF NC(=O)[C@H]1CCCN(C[C@H](O)COCc2ccc(Cl)cc2)C1 6086140 DWUIIZMQWRWGOL-ZFWWWQNUSA-N 326.824 1.415 0 3 EDAF O=C(NCC1CNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12 118674227 QOQKTKZYZAUZTA-UHFFFAOYSA-N 328.397 1.946 0 1 EDAF Cn1c(=O)c2ccc(Cl)cc2n2c(CSC3=NCCN3)nnc12 26185086 OFKNMKQRAAKUTN-UHFFFAOYSA-N 348.819 1.427 0 1 EDAF CCN(CC)C(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F 2356645274 KOFBDQLRCXZVJT-HZPDHXFCSA-N 335.423 1.946 0 1 EDAF CN(CCc1ccccn1)[C@H]1CCCN(C(=O)c2ccnn2C)C1 23153273 JKNSAZGGUKRPCB-INIZCTEOSA-N 327.432 1.594 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)cc1 2356765770 NANPBJBWLSUJDW-ONCXSQPRSA-N 341.407 1.632 0 1 EDAF CCCCN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 26472110 DTFBMRMDPHSOFW-SECBINFHSA-N 338.476 1.004 0 1 EDAF COc1cc2nc(N3CCCN(C)CC3)nc(N(C)C)c2cc1OC 36382570 JPJDYYCRPIDQJG-UHFFFAOYSA-N 345.447 1.855 0 1 EDAF Nc1nc(CCCNS(=O)(=O)c2cccc3cccnc23)c[nH]1 43014454 DVMWXMAGWONXHM-UHFFFAOYSA-N 331.401 1.451 0 1 EDAF CCN(CC)CCCNC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 19972651 OUIGBCDPKKSXKQ-UHFFFAOYSA-N 343.427 1.725 0 1 EDAF biogenic O=C(O)[C@H]1[C@H](c2nc3ccc(Br)cc3[nH]2)[C@H]1C(=O)O 587969832 ALRCYDJTOOOLPB-PSVAKVPMSA-N 325.118 1.824 0 1 EDAF NS(=O)(=O)c1cccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c12 587243167 CEPHMQMCIHKYEJ-MDZDMXLPSA-N 342.380 1.862 0 1 EDAF CC[C@H](C)n1c(O)c(/C=N/CCN2CCOCC2)c(=O)[nH]c1=S 5884533 OPTYIAFJJVLXPF-YAFRSCOQSA-N 340.449 1.334 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1n[nH]c(CCc2ccccc2)n1 5647053 DQHOZROFUZRKCF-UPUJQMMVSA-N 334.379 1.901 0 1 EDAF COc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1 13474482 UMIKXAFNBRZUCM-UHFFFAOYSA-N 338.371 1.514 0 1 EDAF CNC(=O)C[S@](=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 13584877 NUWWATJCPPEDJK-QCPUYCGNSA-N 342.892 1.870 0 1 EDAF C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-n2cn[nH]c2=O)cc1 13642996 DUXWDMGSXRPDFV-JTQLQIEISA-N 338.371 1.903 0 1 EDAF O=C(O)CC[C@@H](C[P@@](=O)(O)[C@@H](O)c1cccc(F)c1)C(=O)O 169318342 FHRSKHHVRQJMOP-TVQRCGJNSA-N 334.236 1.653 0 1 EDAF COc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C 169339052 JFBGBJWGYYPKBN-UHFFFAOYSA-N 342.399 1.610 0 1 EDAF CCc1c(CO)c(CO)c2c3ccccc3c(N3CCOCC3)nn12 1857557081 WDQRDLYCATYHON-UHFFFAOYSA-N 341.411 1.871 0 1 EDAF CN(CCN=c1[nH]c2ccccc2[nH]1)CCN=c1[nH]c2ccccc2[nH]1 1857648577 JHVJCWDXFJRSMA-UHFFFAOYSA-N 349.442 1.739 0 1 EDAF CN1CC[C@@H]2c3ccccc3N3[C@H](O)C[C@H](C4=CCOC4=O)C[C@H]1[C@@H]23 2356337665 ZKIUNXNZAGMWLK-JZXZQAMYSA-N 340.423 1.875 0 1 EDAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cnccn1 4546852 LRPXQUNJSOSRLG-GOEBONIOSA-N 348.447 1.793 0 1 EDAF CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@H](O)C(C(=O)O)=C3C1 103524907 VMKFTOAHDZMSMX-XIGDWMAMSA-N 345.443 1.928 0 1 EDAF biogenic,in-vitro CN1CC2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)OC1=O 28761954 ACSVUVRYXSVGSU-CJNGLKHVSA-N 348.399 1.104 0 1 EDAF COc1cc([C@@H]2Oc3ccc(C(=O)O)cc3O[C@@H]2CO)ccc1O 2356545634 MKLYIYQQEIPMNR-CVEARBPZSA-N 332.308 1.972 0 1 EDAF COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCNC(=O)C3)c2c1 73164742 VEQOJYLYKCVOGA-UHFFFAOYSA-N 339.399 1.668 0 1 EDAF CN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O 43205876 ALNSHEGTDCCFTM-VIFPVBQESA-N 338.763 1.268 0 1 EDAF O=C(O)Cc1nc2c(c(=O)[nH]1)[C@@H]1CCCN1C(=O)N2c1ccccc1 84758892 NVZWZAOBIUZSLX-NSHDSACASA-N 340.339 1.806 0 1 EDAF CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(O)c1OC(C)=O 142789533 HJIVTYBHKLKJSH-UHFFFAOYSA-N 346.291 1.682 0 1 EDAF NS(=O)(=O)c1cccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12 586899513 ZPWKZQBMSTUSDX-UHFFFAOYSA-N 329.381 1.996 0 1 EDAF COCCCNC(=O)[C@@H]1CC(=O)O[C@H]1c1ccc(OC)c(OC)c1 5035885 CUBRFBMMKHMWQB-WBMJQRKESA-N 337.372 1.461 0 3 EDAF COc1cc(O)c2c(c1)O[C@H](c1cc(OC)ccc1O)[C@@H](O)C2=O 14643306 IDHBLUADTOWECE-DLBZAZTESA-N 332.308 1.792 0 1 EDAF endogenous,in-man COCCNc1[nH]c(=NCCc2ccc(F)cc2)[nH]c2ncnc1-2 1857599718 PRIDHMLBVKXDRQ-UHFFFAOYSA-N 330.367 1.578 0 1 EDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N[C@H](C)CN(C)C 770454 VBERWSUYMRWEBV-FZKQIMNGSA-N 333.432 1.892 0 1 EDAF COc1cccc2c1O[C@@H](CNCCCNC1=NCCCN1)CC2 1545457 WBQWCPFFDGOASI-OAHLLOKOSA-N 332.448 1.307 0 1 EDAF C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@@]2(C)[C@@H]13 2356332812 JQEZXXRPUSQBOK-SWPBITHJSA-N 334.368 1.210 0 1 EDAF O=C(CN1[C@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2)NC1CC1 4373946 LKEZJLPXEUTKDS-ALOPSCKCSA-N 348.491 1.892 0 1 EDAF Cn1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)[nH]c3ccccc3c21 8606897 QBDQQAGZGMLKRQ-LLVKDONJSA-N 325.368 1.929 0 3 EDAF CO/C(O)=C1\C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccncc1 101556393 YSYHKQXCPQMELB-PILJQMSFSA-N 342.355 1.133 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCC3CCCCC3)C[C@@H](O)[C@H]2CO)n1 2356658418 RNQLCDUUPDEFFL-INDMIFKZSA-N 333.476 1.855 0 1 EDAF CCc1c(O)cc(C[C@@H](O)c2cc(O)cc(NC(C)=O)c2)oc1=O 2356807347 WHABJYQTIGPFRG-OAHLLOKOSA-N 333.340 1.848 0 1 EDAF Cn1ccc(C(=O)c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)c1 29059533 IOFFOXUILSURTP-UHFFFAOYSA-N 327.731 1.739 0 1 EDAF CCN1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95797074 YPNLXOUGQFNUKR-YDHLFZDLSA-N 339.233 1.440 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)C1CCCCC1 618012917 GKUFCVHAZNRASZ-JOQOYGCGSA-N 344.459 1.986 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3ccc(Br)nc3[nH]2)[C@H]1C(=O)O 587970995 QENPMLUGAWQVQP-POBXSPIYSA-N 326.106 1.219 0 1 EDAF CCOC(=O)C[C@@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443605 WRJXKNJLEUIRPI-KZULUSFZSA-N 348.351 1.698 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(N)c(N)cc2[nH]1 586930614 UFCMKUXTLDPSTC-UHFFFAOYSA-N 347.400 1.262 0 1 EDAF CCOC(=O)c1[nH]c(O)nc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962901626 REGYSKOZHRVVHI-ONGXEEELSA-N 349.318 1.119 0 1 EDAF CCOC(=O)[C@H]1CC[C@@]2(CO1)NCCc1ccc(C(=O)N(C)C)cc12 962929242 HRWLANFHPLXBQN-APWZRJJASA-N 346.427 1.472 0 1 EDAF O=C(O)c1cccc2c1CCN[C@H]2c1cccnc1N1CCOCC1 963119147 CTZKBIWSAGOUEA-QGZVFWFLSA-N 339.395 1.852 0 1 EDAF O=C1C[C@@H](c2ccccc2)n2nc(NC(=O)[C@H]3CCCO3)nc2N1 18086416 SDHIDDVRRLINDA-NWDGAFQWSA-N 327.344 1.327 0 3 EDAF C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@]3(O4)[C@H]12 169688214 RQULTYIEQUNDLH-QQASKDMVSA-N 343.335 1.165 0 1 EDAF C[C@@H](N=c1nc(-c2cccc(O)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1)C1CC1 1857773714 XCJURBVXBCWXNR-GHMZBOCLSA-N 340.431 1.904 0 1 EDAF COc1cc(NC(=O)Cn2nnc(-c3ccncc3)n2)cc(OC)c1 415159 CPNCFLLZPJNJGL-UHFFFAOYSA-N 340.343 1.391 0 3 EDAF CSCCc1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 2499864 COCPQUDZUAHKBU-PHIMTYICSA-N 334.445 1.837 0 1 EDAF O=C(C1=CN2C=CC=C[C@H]2N1)N1CCN(Cc2ccc(F)cc2)CC1 100083933 AMZQAOYMCSNCRB-SFHVURJKSA-N 340.402 1.626 0 1 EDAF O=C1O/C(=C\Cn2ccc(=O)[nH]c2=O)C(Cc2ccccc2)=C1O 28604376 WVHCHRQZDDDCFG-MLPAPPSSSA-N 326.308 1.032 0 1 EDAF O=C1N(Cc2ccc(F)cc2)C[C@@H]2CN(Cc3ncc[nH]3)CCN12 2356742787 BIRZCNLOYXRAQF-HNNXBMFYSA-N 329.379 1.671 0 1 EDAF COc1cc(O)c2c(c1)O[C@H]1COc3c(O)cccc3[C@]1(O)C2=O 13404488 ZXZFBFOIMQWFPM-SUMWQHHRSA-N 330.292 1.330 0 1 EDAF biogenic CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@H](OC)O[C@H]2CN(C)[C@H]3C1)OCO5 14679289 MWGLYQGPZVUKHO-BBVHWWONSA-N 345.395 1.986 0 1 EDAF biogenic Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NCCc1ccccn1 82212900 FENIRGBIMJSNMU-AWEZNQCLSA-N 340.431 1.536 0 1 EDAF CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@]21O 49089448 XPRKYCPOASGVCM-TWKWOARYSA-N 329.396 1.597 0 1 EDAF CCOC(=O)c1c(C)[nH]c2ccc(OCCN3CCNCC3)cc12 653719112 SNBIGHBRYCWLAY-UHFFFAOYSA-N 331.416 1.937 0 1 EDAF COc1cc(OC)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1 587260003 LQRSHSXEJGKKFL-ZDUSSCGKSA-N 340.383 1.922 0 1 EDAF N[C@@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CCOC1 587248529 SHWKKNQIXKUCCG-NSHDSACASA-N 335.307 1.431 0 1 EDAF O=C(O)CN1CCN(c2nc3cccc(F)c3n3cccc23)CC1 13801548 DQEBWDLUDOIBCJ-UHFFFAOYSA-N 328.347 1.833 0 1 EDAF O=C(O)CSc1n[nH]c(-c2ccc(OC3CCNCC3)cc2)n1 205450460 CHNRTFSTBVDFNJ-UHFFFAOYSA-N 334.401 1.779 0 1 EDAF Cc1cc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)no1 2713779 ZCHXPDDVNWBEEA-UHFFFAOYSA-N 346.416 1.772 0 1 EDAF Cn1nnnc1-c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 29487819 LCPACCFRYWUXJI-UHFFFAOYSA-N 326.337 1.254 0 1 EDAF CC=C(C=C(C)C=CC=CC[C@H](C)[C@H](O)[C@H](O)C(N)=O)C(=O)OC 2356819737 FEQKQISWJNDCPC-BPUTZDHNSA-N 337.416 1.398 0 1 EDAF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@@H](O)[C@@H]2O 2356829994 JCRVIGWVFXEWSD-JENIJYKNSA-N 328.412 1.617 0 1 EDAF CS[C@]1(C)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C 35876175 LMIKSOSZXIDKTM-UOVKNHIHSA-N 340.470 1.055 0 1 EDAF CC(C)C[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49113677 JUSUHLAKNFIDFC-BBRMVZONSA-N 329.400 1.879 0 1 EDAF COc1c(O)ccc2c1OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4 14648526 MWQPAELXDZZOEN-SJORKVTESA-N 330.292 1.843 0 1 EDAF biogenic COC[C@@H]1N(C(=O)c2ccc3c(c2)OCCCO3)C2CCC1(O)CC2 299852079 NACBHVQZDCICJL-KGYZHSKHSA-N 347.411 1.992 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCCC1 299843330 QVNLKOPCZWCBAT-KSZLIROESA-N 329.444 1.789 0 1 EDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccnc(O)c2[nH]1 586957537 AKHYIXOVFBOGQH-CQSZACIVSA-N 334.357 1.132 0 1 EDAF CC[C@]1(C(=O)OC)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980606 VBIHSXGNGAJGGC-XPTSAGLGSA-N 333.718 1.995 0 1 EDAF CC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)NC(=O)N[C@@]1(O)C(F)(F)F 12377557 AOKAHANRACBORW-NHCYSSNCSA-N 338.232 1.775 0 1 EDAF CSc1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3cnnn3)C2)cc1 12385311 MFADBUIBSZEHCD-ZDUSSCGKSA-N 345.428 1.517 0 3 EDAF COC(=O)[C@H]1[C@@H](c2ccc(S(C)(=O)=O)cc2)C[C@H]2CC[C@@H]1N2C 169304554 HAPMRZPBVFBVGL-OJLVUWQFSA-N 337.441 1.829 0 1 EDAF CN(C)CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(N)c1 1857632632 HXIFLPMVCSJYQA-UHFFFAOYSA-N 340.493 1.853 0 1 EDAF C[C@H]1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1 200561 PKHXIYGNWFGGCL-AWEZNQCLSA-N 341.411 1.376 0 3 EDAF CCSCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O 103997967 DOBNSJNSDCIKOA-LFUXOTAPSA-N 349.408 1.773 0 1 EDAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)NC1CCCCC1 61905923 ACVYDVOCVLXWLX-HBNTYKKESA-N 342.421 1.176 0 3 EDAF CN(C)CCCN(C)C(=O)[C@@H]1Cc2[nH]cnc2C2(CCCCC2)N1 63539346 SQRAVABXQOSXPH-HNNXBMFYSA-N 333.480 1.494 0 1 EDAF C[C@H](CN(C)c1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27733643 YKAVVWFTRZKVQQ-FZKQIMNGSA-N 343.427 1.639 0 1 EDAF COc1cc2c(cc1O)CCN1C=c3cc(OC)c(OC)cc3=C[C@H]21 2356875365 ZPFPRNIXQQLRBU-MRXNPFEDSA-N 339.391 1.550 0 1 EDAF COc1cc([C@H]2C3=C(COC3=O)Nc3[nH]ncc32)cc(OC)c1OC 71294409 JEFCWHSALHMXIN-CYBMUJFWSA-N 343.339 1.804 0 1 EDAF O=C1CC[C@@H](C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)N1 71319221 UBGHTIXJJGYNFD-NHAYFPRASA-N 342.439 1.944 0 1 EDAF CN(C)CCCNc1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-] 45339825 BKWLVOZBTNTIMH-UHFFFAOYSA-N 340.387 1.250 0 1 EDAF COc1ccccc1CNC(=O)c1nc(N)nc(-c2ccco2)n1 45348000 SVNKUTHNUMDRJT-UHFFFAOYSA-N 325.328 1.652 0 1 EDAF CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4 86021442 BIGUPJIJZYZJMV-XFKAJCMBSA-N 329.352 1.319 0 1 EDAF CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@@H]1CC(=O)NCCNC(C)=O 25429918 NVIKXMKUKPEASL-LSDHHAIUSA-N 339.480 1.550 0 1 EDAF biogenic CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95907234 LKTMDJSROCOVAF-ARFHVFGLSA-N 326.437 1.118 0 1 EDAF CC(C)Oc1cc2c(cc1NC(=O)[C@@H]1CCNC1)n(C)c(=O)n2C 653827656 BZOXAORJAIUXIJ-LLVKDONJSA-N 332.404 1.212 0 1 EDAF COC(=O)c1ccnc2[nH]c([C@@H](C)Sc3nc(N)cc(O)n3)nc12 586961266 GXKCUTMSMRLJFG-ZCFIWIBFSA-N 346.372 1.676 0 1 EDAF O=C(N[C@H](Cc1nc2cncnc2[nH]1)C(=O)O)OCc1ccccc1 587202796 LMOYKNBDFLOPMH-LLVKDONJSA-N 341.327 1.275 0 1 EDAF Cc1c(O)ccc2c1[C@]1(CC(=O)NC3(CCC3)C1)N[C@H](C(=O)O)C2 963487056 AYEAZDNZINCVIP-KPZWWZAWSA-N 330.384 1.328 0 1 EDAF Cc1ccnc2c1CCN[C@]2(C)c1cnc2c(C(=O)O)cnn2c1C 963075596 SSJMUYJRVHESMW-GOSISDBHSA-N 337.383 1.849 0 1 EDAF CCOC(=O)[C@H](C)[C@]1(C(=O)OCC)NCCc2c(C(=O)O)cccc21 963115953 BCGSQOFYGCOWCP-VOJFVSQTSA-N 349.383 1.488 0 1 EDAF Cc1cccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C 13517126 UKNWPUNPCQDPRV-SAYFZHNOSA-N 343.379 1.983 0 1 EDAF CN1CCN(c2ncc3c(n2)CCN(CCc2ccccc2)C3)CC1 15779370 KEHBUPGQIFMORM-UHFFFAOYSA-N 337.471 1.829 0 1 EDAF Cn1cc(-c2ccc3c(c2)cc(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1 1857550623 ALGBHFWLYPYQPF-MRXNPFEDSA-N 348.410 1.864 0 1 EDAF NC(=O)c1cc([C@@H](O)CNCC[C@@H](O)c2ccccc2)ccc1O 27736305 FEGQWMZBZHERAC-WBVHZDCISA-N 330.384 1.238 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2Cl)[C@@H]1O 2356405614 YYIAMLUHYQTAQO-NRKLIOEPSA-N 349.818 1.660 0 1 EDAF COCCN1CC(=O)Nc2ncc(-c3ccc(C(C)(C)O)nc3)nc21 113193530 NJPJPESOUGQOMJ-UHFFFAOYSA-N 343.387 1.171 0 1 EDAF CC(=O)OCCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@H]1O 2356453947 RPIJRIYTAGVOJO-BVUBDWEXSA-N 328.405 1.730 0 1 EDAF Cn1c(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)nc2ccccc21 2356584349 BYMXJKYQZAKNEP-XFHUWUJUSA-N 337.423 1.941 0 1 EDAF COc1c(O)ccc2c1C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@H]2O[C@@H]1C 33902487 VQAHDQIOJTXEAY-QTRHHYQQSA-N 330.292 1.179 0 1 EDAF biogenic CC(=O)c1nc(NC(=O)C2(N)CCC2)sc1-c1cncc(N)c1 1911577927 KPPWHTAJUPKUOO-UHFFFAOYSA-N 331.401 1.810 0 1 EDAF NCCOC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084859 RGTSRCDBZCULBA-UHFFFAOYSA-N 339.804 1.695 0 1 EDAF CCCCCCn1cc(CN2C[C@H](N(C)CC)CS2(=O)=O)nn1 96020984 JODVIMZDNAFUJI-HNNXBMFYSA-N 343.497 1.324 0 3 EDAF O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 141340114 DQCKKXVULJGBQN-JOCLIGHLSA-N 341.407 1.525 0 1 EDAF CCCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@H]3N)C[C@H]1O 261133475 LPPXLESBELOVPC-WOSRLPQWSA-N 337.493 1.561 0 1 EDAF CC(C)C[C@@H]1C(=O)N([C@H](C(=O)O)[C@H](C)O)C(=O)[C@@H]1c1ccc(O)cc1 473197571 BWHFMRPEUIYDIE-HPEDKQMDSA-N 349.383 1.341 0 1 EDAF COc1ccc(O)c(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c1 587559546 KJEHMFAASKFHPE-UHFFFAOYSA-N 343.295 1.444 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(N)=O)(c1c(C)nn(C)c1C)O2 587390821 OIONWRSDNWRHPH-KRWDZBQOSA-N 328.372 1.274 0 1 EDAF COC(=O)c1cnc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587434863 BOIJGJFRCYXSRO-QLJPJBMISA-N 326.308 1.761 0 1 EDAF C=C(C(=O)O)c1cc(O)n(-c2cnc(C)c(Br)n2)c1O 587940100 LTROLMZAFMOPLS-UHFFFAOYSA-N 340.133 1.847 0 1 EDAF C[C@H](Oc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1)C(=O)O 587553519 BZFTZCDMPXEKDQ-QMMMGPOBSA-N 327.296 1.955 0 1 EDAF CC(=O)O[C@H]1CC[C@]2(SC(=O)c3ccccc3)C(=O)NC(=O)[C@H]12 1772593978 YUZAEMWRZAMLMG-MQIPJXDCSA-N 333.365 1.297 0 1 EDAF CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n2n1 13532638 GBMMVXNZDSANAE-UHFFFAOYSA-N 341.249 1.349 0 1 EDAF c1cncc(-c2cc3c(N4CC[C@@H](N5CCNCC5)C4)n[nH]c3cn2)c1 205262368 KIQQQEAQHXIBAY-OAHLLOKOSA-N 349.442 1.504 0 1 EDAF N#CN1CC[C@@H](NC(=O)c2ccnc(N3Cc4ccccc4C3)c2)C1 1857552106 DMBLCGWOYRADPE-QGZVFWFLSA-N 333.395 1.887 0 1 EDAF Cn1c(Oc2cccc(-c3cccc(O)c3)c2)cc(=O)n(O)c1=O 1857571015 UFEDJYDJVNSEBH-UHFFFAOYSA-N 326.308 1.949 0 1 EDAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)cn1 101463992 MWYPNSDHJVPHFQ-MKMNVTDBSA-N 337.360 1.764 0 1 EDAF O=P(O)(O)C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1 27560114 NHLUGCYTZHHQHS-UHFFFAOYSA-N 339.074 1.536 0 1 EDAF COCC[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 26158558 XGVDAKKLCYJSSY-ZDUSSCGKSA-N 339.388 1.347 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccccc2)cc1 2356648676 MCOGZUVPTHRFFV-XLAORIBOSA-N 327.380 1.703 0 1 EDAF c1cc(-c2cnc([C@H]3COCCN3Cc3csnn3)[nH]2)ccn1 2356711771 XKXLKLNSLRIVAB-CQSZACIVSA-N 328.401 1.897 0 1 EDAF C[n+]1ccn(CC(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c1 27756147 FKSDMOLKSHPKDY-UHFFFAOYSA-O 348.326 1.457 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(C)cc2)c1=O 1911575651 ZDMIQTYADVSQGR-UHFFFAOYSA-N 339.395 1.457 0 1 EDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2[N+](=O)[O-] 195292455 KBPSBXXEXKZSAG-FQUUOJAGSA-N 334.328 1.430 0 1 EDAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](C)CN2 82212130 IXMYDUFTKKSHJJ-ZDUSSCGKSA-N 343.431 1.898 0 1 EDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 95559757 VGYPIERRFRENJI-CTSOBWNQSA-N 342.395 1.283 0 1 EDAF C[C@H]1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O 299870369 WDXWMKDKFALGPY-HLNHCCCZSA-N 331.456 1.193 0 1 EDAF O=C(NCc1ccco1)[C@H]1CC[C@H]2[C@@H](CCN2c2ncccn2)O1 299841722 CUPAGMZLRGVQJE-RRFJBIMHSA-N 328.372 1.512 0 1 EDAF NS(=O)(=O)c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1 586918775 STDXIOCFIHIUAS-UHFFFAOYSA-N 341.348 1.984 0 1 EDAF NS(=O)(=O)c1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1 587874800 CKBOAKSFTUMHOU-UHFFFAOYSA-N 332.316 1.827 0 1 EDAF Oc1nc(O)c2nc(-c3cnn4cccc(Br)c34)[nH]c2n1 587006392 INNMLXKAJCQWAN-UHFFFAOYSA-N 347.132 1.841 0 1 EDAF COC(=O)N1CC[C@]2(O)c3ccc(OC)cc3N(C(=O)OC)[C@]12C 1772652325 INPXTCCEEXBDDR-HOTGVXAUSA-N 336.344 1.658 0 1 EDAF C[C@@H]1N[C@@H](c2ncccn2)NC(=O)[C@H]1CC(=O)NC1CCCCCC1 207829728 QIHZSYZEFHLFCA-RVSPLBMKSA-N 345.447 1.428 0 1 EDAF CC(C)N(C)c1nc2c(N[C@@H]3C[C@@H]4C[C@@H]3C[C@@H]4O)ncnc2n1C 101046866 FTVZUYADPTUEKI-XQHKEYJVSA-N 330.436 1.779 0 1 EDAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCC(C(N)=O)CC1 2356303058 KZXBXPNMDUZVCF-SNVBAGLBSA-N 344.371 1.127 0 1 EDAF Nc1ccc(S(=O)(=O)Nc2cc(N)nc(Br)c2)cc1 26724372 JFUKFKPNXVARJX-UHFFFAOYSA-N 343.206 1.809 0 1 EDAF O=C(C[C@H]1CCNC[C@H]1Cc1cc(C(=O)O)on1)NCc1ccco1 2356855249 RBHWMWKYTNZASA-VXGBXAGGSA-N 347.371 1.441 0 1 EDAF COc1ccc(C2=NNC(=O)C[C@@H]2C)c2nc(C(F)(F)F)nn12 73199087 QBELYPNPJPBHAU-LURJTMIESA-N 327.266 1.617 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(C)=O)C[C@@H]4[C@H](C2)N(C)CC[C@]341 195146321 PKXVKKIOGVQWKJ-QOTKAZNMSA-N 341.407 1.748 0 1 EDAF CS(=O)(=O)N(CC1CCC1)C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1 95894902 WCBKKDDRMKYTRC-YESZJQIVSA-N 338.473 1.165 0 1 EDAF O=C1CNC[C@@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95794932 QNQAIUGVNQWQIS-ZIFCJYIRSA-N 326.371 1.751 0 1 EDAF CN(Cc1cccnc1)[C@H]1CN(C(=O)c2ccno2)[C@H]2CCCO[C@@H]12 299843576 UKGOYIPBAZDRMC-YQQAZPJKSA-N 342.399 1.574 0 1 EDAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(O)ncnc3[nH]2)cc1 586940947 LEJJNAVHFOODQF-SREVYHEPSA-N 345.384 1.457 0 1 EDAF N=C1NC[C@H](Cc2cccc(I)c2)C(=N)N1 13757685 NRJXHKNAIVZNNA-QMMMGPOBSA-N 328.157 1.555 0 1 EDAF Nc1c(C(=O)c2cccc([C@H](O)CO)c2)cnn1-c1ccc(F)cc1 13683094 NETMPCVQLSKQCS-MRXNPFEDSA-N 341.342 1.850 0 1 EDAF O=S1(=O)C[C@H](O)[C@@H](N2CCC(c3ccccc3Cl)CC2)C1 1857602207 KANLHWVZHAXTRQ-GJZGRUSLSA-N 329.849 1.677 0 1 EDAF Cc1cnn(C[C@@H]2CN(C=C3NN=C(c4occc4C)O3)CCO2)c1 1857617545 CMNRJMDTLJSAJH-AWEZNQCLSA-N 343.387 1.574 0 1 EDAF COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN([C@@H](C)c4ccc(OC)cc4)C(=O)[C@@H]13)O2 491203 NNCKSAGIHJUGAY-WIBAPHFWSA-N 343.379 1.711 0 1 EDAF CC(=O)O[C@]12C=C(C)[C@@H](O)CCC3=C[C@@H](OC3=O)C1=C(C)C(=O)O2 2356451531 JFKTTXPKRUUKKO-AHIWAGSCSA-N 334.324 1.072 0 1 EDAF CCOc1cc2[nH]nnc2cc1C(=O)N[C@@H]1CCCCN(CC)C1 26154296 NAGMSCQBIPINJM-GFCCVEGCSA-N 331.420 1.961 0 1 EDAF Cc1cccc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1 61958582 ZYRSXICZCQFHJM-KDUQRTNCSA-N 349.408 1.308 0 3 EDAF C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)nc3)C2=O)CCN1 64596854 AAEBPMYGFOMJRA-QMMMGPOBSA-N 341.198 1.352 0 1 EDAF O=C1CC[C@H](N2C(=O)c3cccc([C@@H]4CC=CO4)c3C2=O)C(=O)N1 28862615 GLEOACZQYDLSEO-RYUDHWBXSA-N 326.308 1.063 0 1 EDAF COCCCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 2148139 WDHRFIIQBOQYHB-IBGZPJMESA-N 341.411 1.647 0 1 EDAF biogenic COc1cc(O)ccc1[C@H]1Oc2cc(O)cc(OC)c2C(=O)[C@H]1O 14643277 RMRYFAKOWGKOQX-IAGOWNOFSA-N 332.308 1.792 0 1 EDAF biogenic CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(OC)ccc2[n+]1[O-] 71316846 FVXZBMGXLWMDST-UHFFFAOYSA-N 340.335 1.959 0 1 EDAF NC1=NC2(CCCC2)N(OCCCCOc2ccccc2)C(N)=N1 89454939 BEKZYUUREKAIHF-UHFFFAOYSA-N 331.420 1.993 0 1 EDAF CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1 143830280 TYSNQGSJHRKLOK-UHFFFAOYSA-N 336.355 1.932 0 1 EDAF O=S(=O)(C1CC1)N1CCO[C@@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21 299843413 RGRLUGGQUFAKFV-IHRRRGAJSA-N 342.392 1.324 0 1 EDAF COc1cccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)c1 587552700 CJGBJNFWUYLMPQ-UHFFFAOYSA-N 326.312 1.626 0 1 EDAF CCCN(CCN1C=CN(C)C1=CN=O)S(=O)(=O)C(F)(F)F 1857561674 BQXXEJIGSSGTOJ-UHFFFAOYSA-N 342.343 1.832 0 1 EDAF NC(=O)C1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1 5142675 ZGAFMHSNSFDOBO-UHFFFAOYSA-N 339.395 1.443 0 3 EDAF O=C(NS(=O)(=O)c1ccc(Cl)s1)c1ccc(C(=O)O)nc1 13450951 XNFDSOKQCUUWOY-UHFFFAOYSA-N 346.773 1.613 0 1 EDAF COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 13826955 MZNZJLKIDZLIAC-JXMROGBWSA-N 326.356 1.150 0 1 EDAF CCOC(=O)c1cnc(NCCOC)n2nc(-c3ccco3)nc12 169045604 SQXDUEUOZAKGTJ-UHFFFAOYSA-N 331.332 1.619 0 1 EDAF O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21 169309501 SQDYNGFEUZMJJK-UHFFFAOYSA-N 326.337 1.366 0 1 EDAF CC(=O)OCCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320907 LJTATMRSPQMARI-UHFFFAOYSA-N 341.323 1.479 0 1 EDAF C[C@@H](CN(C)c1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27733636 YKAVVWFTRZKVQQ-SCLBCKFNSA-N 343.427 1.639 0 1 EDAF O=P(O)(O)CN[C@@H](Cc1ccc2ccccc2c1)c1nn[nH]n1 26007068 POCRAJXFFJZHQL-ZDUSSCGKSA-N 333.288 1.362 0 1 EDAF CN(C)C(=O)c1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 29417349 TXXJZUWLHUOEHJ-LIHGBGNGSA-N 340.423 1.194 0 1 EDAF CO[C@@H]1C=CC2=CC(=O)N3C[C@@H](O)c4cc5c(cc4[C@]23C1)OCO5 15203866 KSPOUMZGYKWPPF-OMPKRAJASA-N 327.336 1.401 0 1 EDAF biogenic COCCC(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 143754093 VMGIXLGJGUYGNA-SFHVURJKSA-N 343.431 1.956 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC[C@H]1[C@H](CCO)[C@@H]23 238786465 VLPKUNPUGRQDLV-STJTYLQHSA-N 340.423 1.883 0 1 EDAF N[C@@H](CCC(=O)Nc1ccccc1CCc1ccncc1)C(=O)O 473121635 QIKVLFFFVQCPMJ-HNNXBMFYSA-N 327.384 1.997 0 1 EDAF COc1ccccc1N1CCN(C[C@H]2COC3(CCOCC3)O2)CC1 299838304 UNSHPSDZXKDZDW-INIZCTEOSA-N 348.443 1.739 0 1 EDAF Cc1cc(CN2C[C@H]3COC[C@@]3(CNC(=O)N3CCCC3)C2)no1 299843282 PTZQZYIQGKUPPV-WMLDXEAASA-N 334.420 1.237 0 1 EDAF Cc1nc2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2cc1Br 587970802 NGPWWTZPHOFPCE-YUMQZZPRSA-N 340.133 1.528 0 1 EDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586890681 OKOUKVFRRQCSBK-CABCVRRESA-N 328.324 1.621 0 1 EDAF Nc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c2ccccc2n1 587253927 NPHYBENPQXAICZ-UHFFFAOYSA-N 339.380 2.008 0 1 EDAF CCOC(=O)C(=O)c1c(CO)oc2cc(Br)cnc12 587273920 QBRHECUAXWYUCO-UHFFFAOYSA-N 328.118 1.828 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc(C4(C(N)=O)CC4)c3)cnc21 1772651438 NXVUHQBIJWYJQM-UHFFFAOYSA-N 337.383 1.492 0 1 EDAF COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1O 14436360 NKPORGOKKIBGPG-HUUCEWRRSA-N 334.280 1.195 0 1 EDAF biogenic,in-vitro CC(=O)NC[C@H]1CN(c2ccc(N3O[C@@H]4C=C[C@@H]3CC4)cc2)C(=O)O1 169359907 YZPWBONBTJOWMC-ZACQAIPSSA-N 343.383 1.987 0 1 EDAF CCOC(=O)[C@]1([C@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@]21 1857567504 XTCJLZLPSSEVIZ-AJVNXVRISA-N 331.368 1.991 0 1 EDAF Cc1c(C(=O)Nc2ccccc2)sc(-n2cnnn2)c1C(N)=O 1857554022 UXUASHGELQVWBI-UHFFFAOYSA-N 328.357 1.383 0 1 EDAF CCN1CCC[C@@H]1CNC(=O)CN1C(=O)COc2ccc(C)cc21 423128 SJUDUXAHWIDCRO-CQSZACIVSA-N 331.416 1.321 0 3 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@H]1O 2356287440 IZDILAHNFPUJST-VNHYZAJKSA-N 348.434 1.835 0 1 EDAF CCC[C@@H](NCC(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)O 27724892 JTWNCDACYCOZMD-FVCCEPFGSA-N 326.393 1.074 0 1 EDAF O=C1COc2ccc(N3C[C@@H](CO)OC[C@H]3c3ccccc3)nc2N1 115884653 LFDYQGVYJNXWSB-KBPBESRZSA-N 341.367 1.351 0 1 EDAF CSc1nc(N)nc2c1ncn2CC(=O)NCc1ccccc1 61947353 QSKKTKVLMXRPMW-UHFFFAOYSA-N 328.401 1.447 0 3 EDAF Cc1nc(C)n([C@H]2CCCN(C(=O)c3cn4cccnc4n3)C2)n1 75602730 DRPJSTHFIUUSAM-ZDUSSCGKSA-N 325.376 1.415 0 1 EDAF O=C1CC[C@H](C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)N1 71319222 UBGHTIXJJGYNFD-PDOICOKGSA-N 342.439 1.944 0 1 EDAF CC(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 15267010 DJEFKGJBMQEDCR-CQSZACIVSA-N 334.324 1.636 0 1 EDAF biogenic O=C(CNCc1c(F)cccc1F)N1CCC2(CC1)OCCO2 95601241 ADTNFLMDPQOMNH-UHFFFAOYSA-N 326.343 1.420 0 3 EDAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1 621431385 ZPJKCLXTSHVSAA-CVEARBPZSA-N 328.416 1.503 0 1 EDAF Cc1ccc2c(c1)[C@](O)(Cc1nn[nH]n1)C(=O)N2Cc1ccccc1 653760745 YIYLGYQQMWAQHT-GOSISDBHSA-N 335.367 1.485 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(C(N)=O)c2[nH]1 586946190 TZYFKQMEVOZYIR-UHFFFAOYSA-N 348.384 1.279 0 1 EDAF Cc1ccc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963218671 ISDPQLUGYDZROE-ZOBUZTSGSA-N 336.395 1.565 0 1 EDAF Cc1ncc(CN[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)n1C 12306354 DISQUULHETZDRT-INIZCTEOSA-N 330.407 1.801 0 1 EDAF CN(c1nc2nonc2nc1NCc1ccccc1)[C@H]1CCOC1 12439584 JAJUDNFZXISUMV-LBPRGKRZSA-N 326.360 1.850 0 1 EDAF CCc1nnc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 13147481 KFZJQFDEIOYMBO-XVPYXCLNSA-N 346.412 1.235 0 1 EDAF Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 150338589 HSUFSGFLMQWPQR-XOUADPBQSA-N 339.395 1.924 0 1 EDAF CCCCC[C@@H](O)c1cn(C/C=C2\OC(=O)C(OC)=C2OC)nn1 169327669 GTLNPJQKQDWRIZ-YFBAIUBQSA-N 337.376 1.837 0 1 EDAF C[C@H]1C[C@]23C=C[C@@]45C(=O)[C@H](C)CCC(O)=C(C(=O)O2)[C@@]43O[C@]1(C)[C@@H]5O 2356334840 ODODGFQLHOGQIL-PVUWTGBISA-N 346.379 1.578 0 1 EDAF CCN(C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OC)c1ccccc1 1651320 PSFAJABLRGZKFW-HNNXBMFYSA-N 349.431 1.926 0 1 EDAF COc1cc2c(c(O)c1OC)C[C@@]21COc2cc(O)cc(O)c2C1=O 2356379673 DXRXYPLZQXGUBC-GOSISDBHSA-N 344.319 1.890 0 1 EDAF CO[C@@H]1O[C@H](CSc2ncnc3nc[nH]c23)[C@H]2OC(C)(C)O[C@H]21 28707930 VFADRNDWEOKQBV-QYVSTXNMSA-N 338.389 1.336 0 1 EDAF Nc1c(Cl)cc(C(=O)N[C@H]2CN3CCC2CC3)c2nsnc12 27525575 DNQOMGGYJRBLOX-JTQLQIEISA-N 337.836 1.751 0 1 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1 2356317799 STZRSHUDGXLRKL-YLFCFFPRSA-N 328.368 1.098 0 1 EDAF CCc1nc(N[C@H]2CCCN(C(=O)C3CC3)C2)c2cnn(C)c2n1 72162115 AHNZHXPGUQPUIQ-LBPRGKRZSA-N 328.420 1.739 0 1 EDAF O=c1cc(N2CCOCC2)nc2n(Cc3cccc(F)c3)ccn12 73311480 URLLKDURBUJMEL-UHFFFAOYSA-N 328.347 1.520 0 1 EDAF CS(=O)(=O)c1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1 45340055 FTNIFLKYJDYIGA-UHFFFAOYSA-N 343.360 1.363 0 1 EDAF CNC(=O)[C@H](c1csnn1)S(=O)(=O)Cc1ccc(Cl)cc1 40762311 PEUQTKKCFLDVJW-NSHDSACASA-N 345.833 1.594 0 1 EDAF CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](CC)N2 82208348 APSLZNDJHYNVDZ-NSHDSACASA-N 338.408 1.160 0 1 EDAF CCn1cc(Br)c(Cc2nc3c(O)nc(N)nc3[nH]2)n1 587000312 LJWBVMLOVVKNQH-UHFFFAOYSA-N 338.169 1.210 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2ccnc(N)c2[nH]1)C(C)C 586932914 LOJMMPHUZUIALA-LLVKDONJSA-N 325.438 1.957 0 1 EDAF CN1C(=O)C[C@H]2CN[C@@](C)(c3cnc(S)nc3O)c3cccc1c32 963026869 NLDKEOWQWIYUSP-HUTHGQBESA-N 342.424 1.788 0 1 EDAF CN(C)C1(c2nc(O)c(O)c(C(=O)NCc3ccc(F)cc3)n2)CC1 28643485 RDEJAKABTUFKCC-UHFFFAOYSA-N 346.362 1.508 0 1 EDAF Cc1cc(O)n2nc(NS(=O)(=O)c3ccc(Cl)cc3)nc2n1 26021352 RARRBALPHBUJAV-UHFFFAOYSA-N 339.764 1.593 0 1 EDAF C[C@@H]1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12 28891842 RJSKDSHKOCMDIP-ZBFHGGJFSA-N 348.468 1.963 0 1 EDAF CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@H](C)O 29341264 GATCOSFCYSJURA-NSHDSACASA-N 343.855 1.753 0 1 EDAF OC[C@]12O[C@@H]3[C@H](OC34CCCCC4)[C@@H](O)[C@H]1OC1(CCCCC1)O2 2356744019 VBXQXRBWQNZOFJ-VFCJXBEMSA-N 340.416 1.612 0 1 EDAF COC(=O)c1cnc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)s1 61897606 HCZBCVHJNDVGPH-AWEZNQCLSA-N 325.390 1.515 0 3 EDAF COc1cc(Cc2c[nH]c(=N)[nH]c2=N)nc(OC)c1Br 1911580615 SPIALKXGAFVEIY-UHFFFAOYSA-N 340.181 1.067 0 1 EDAF CCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](C)CN2 82211219 ODNBAXHDDZSYPQ-NSHDSACASA-N 330.388 1.724 0 1 EDAF Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1 84668444 KWEBYPYSJJQFED-UHFFFAOYSA-N 335.385 1.899 0 1 EDAF CC1(C)C=C(C(=O)NCCN2C(=O)c3ccccc3C2=O)C(C)(C)N1 40812605 CXSXABKAKFGBJH-UHFFFAOYSA-N 341.411 1.486 0 1 EDAF COC(=O)C1CCN([C@@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1 96021032 BXYIJUQSCBAAFV-OAHLLOKOSA-N 344.477 1.218 0 3 EDAF CC(=O)O[C@@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H]12 299806405 ISRXILAUXSHNIP-KFWWJZLASA-N 329.352 1.647 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H](NCC5CC5)CO[C@@H]43)nn2)nc1 36367524 ZHULETCZXVNESV-YLFCFFPRSA-N 327.388 1.047 0 1 EDAF biogenic CCOC(=O)[C@@H](Cn1ccnc1)NC(=O)c1nc2ccccc2s1 473082361 HIVWJURYEDRGCA-GFCCVEGCSA-N 344.396 1.855 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(CN)c3)[nH]c2c1 587246810 ODWVPKIUQPJPMG-UHFFFAOYSA-N 330.413 1.939 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3c(O)ncnc3[nH]2)CCC(=O)CC1 587234595 QRGSXFSSAMSFEP-UHFFFAOYSA-N 347.375 1.922 0 1 EDAF NC(=O)Nc1cccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 587242683 XIZABZBLQAVIOB-UHFFFAOYSA-N 332.341 1.967 0 1 EDAF C[C@@]1(C[C@@H]2C=CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211020 AABJEGGQNXEOHU-CTYUOQFJSA-N 340.427 1.739 0 1 EDAF C[C@@H](C(=O)NCNC(=O)c1ccccc1)C(=O)NCc1ccccc1 1857292 FRBAOHZRIIPSGW-CQSZACIVSA-N 339.395 1.443 0 1 EDAF CN(C)C[C@@H]1O[C@H](Cc2cc(CN3CCCCC3)on2)CC[C@H]1O 2356301269 SQAIKHUDACAJSL-JQHSSLGASA-N 337.464 1.673 0 1 EDAF COc1cc(C(N)=O)c2ncnc(N[C@H](CN)c3ccccc3)c2c1 114345418 HNAFGFOVDGEYQN-OAHLLOKOSA-N 337.383 1.849 0 1 EDAF CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27421947 QSNYNWOQOIJCFV-UHFFFAOYSA-N 349.337 1.721 0 1 EDAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cccs2)C1 61904541 BMQOEXHKNZIUCW-AWEZNQCLSA-N 344.458 1.456 0 3 EDAF CCC(=O)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC1 73313640 JTDUIYLUZOLGFI-CYBMUJFWSA-N 328.409 1.895 0 1 EDAF O=C(O)[C@@H]1C[C@@H]2C[C@@H](c3ccc(-c4nnn[nH]4)cc3)CC[C@H]2CN1 34633878 SXLQOFYKBAOYAZ-AJNGGQMLSA-N 327.388 1.813 0 1 EDAF Cc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc2n1 210640644 XZEJYGCCFNTYOF-UHFFFAOYSA-N 326.408 1.255 0 1 EDAF C[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13 144132152 DNGBQDFHRYFOBU-SHMBBLIZSA-N 348.395 1.116 0 1 EDAF Cn1ccc2c(Br)c(=O)c3c(c-2c1)S(=O)(=O)C=CN3 238761945 KMEHYSOPEBDNNE-UHFFFAOYSA-N 341.186 1.923 0 1 EDAF Cc1ncsc1[C@@H](CO[N+](=O)[O-])n1nncc1-c1cccnc1 95554475 IGJAQVDQGAJKET-GFCCVEGCSA-N 332.345 1.903 0 1 EDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587236725 YJMZAFIXPRVODY-YUMQZZPRSA-N 347.318 1.706 0 1 EDAF COc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc1F 587368627 TYDDBEUPLWTPCR-UHFFFAOYSA-N 345.286 1.878 0 1 EDAF CCOC(=O)CC(=O)[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963033897 VMCOPQWNFNANAX-ZMZPIMSZSA-N 330.384 1.477 0 1 EDAF O=C1C=CCCN1C(=O)/C=C/c1c(O)c2ccc(F)cc2oc1=O 1772631586 GZSLLLAEQSXCGE-VOTSOKGWSA-N 329.283 1.966 0 1 EDAF CN(C)CCCOc1ccc2nc3n(c2c1)C[C@@H](CN(C)C)CN3 13675182 LPBVSKWLEBIYIY-CQSZACIVSA-N 331.464 1.970 0 1 EDAF COc1cc([C@H](O)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O 14455068 BRWKQWFEHBAUSN-ROUUACIJSA-N 348.351 1.695 0 1 EDAF biogenic COc1cc2c(cc1OC)[C@@H]1C[C@H](NS(C)(=O)=O)CCN1CC2 27424276 XDHIJAIVDZIUDZ-OCCSQVGLSA-N 340.445 1.315 0 1 EDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@@H]1O 27318476 WYNNHNYVRFWDHN-DMDPSCGWSA-N 338.795 1.690 0 1 EDAF COc1cccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)c1 114579801 ZUMBYWGAWSPWJY-OAHLLOKOSA-N 342.399 1.975 0 1 EDAF CN(C[C@@H]1CCc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)O)cc1 28254747 FGBKOEKVIMAPJS-SNVBAGLBSA-N 328.372 1.292 0 1 EDAF CCC(C)(C)C(=O)C(=O)N1[C@H]2CCC[C@@H]1C(=O)OCCCOC2=O 27302976 OAQFHXLWXQUXBQ-TXEJJXNPSA-N 339.388 1.232 0 1 EDAF N[C@@H](CC(=O)O)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72139844 CLLOQUCRDXPDAL-JTQLQIEISA-N 335.747 1.640 0 1 EDAF CC[C@H](C)C[C@H](C)/C=C\[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O 36378757 ZWUVYUROFSVHRK-YHJDHOGJSA-N 326.389 1.255 0 1 EDAF Cc1cnc(N)c(CNC(=S)Nc2ccc3c(c2)[nH]c(=O)n3C)n1 71282287 XPDBBCLPRMILPN-UHFFFAOYSA-N 343.416 1.034 0 1 EDAF COc1c(C)c(O)c2c(c1O)c(COC(N)=O)c1n2C[C@@H]2[C@H]1N2C 40505932 IHOKESIXMFTZAG-UWTBFGABSA-N 333.344 1.334 0 1 EDAF CC1=C2[C@H](O)[C@]3(O)[C@@H](C[C@H]2OC1=O)[C@]1(C)CC[C@@H]2C[C@]2(C)[C@H]1C[C@H]3O 137252446 OGQHKGNLUBCRDN-AXZPYZERSA-N 348.439 1.547 0 1 EDAF Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)cn1 84688438 ZHZCSRZWFSLVJK-GXSJLCMTSA-N 335.799 1.673 0 1 EDAF CC[C@H](C)c1nc2nc(N3CCN(C(C)=O)CC3)ccc2[nH]c1=O 82231444 RZARWNMGSYQQFQ-NSHDSACASA-N 329.404 1.500 0 1 EDAF C[C@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccncc3)c(=O)n21 82212146 QHWHBXOJWRVXBT-NSHDSACASA-N 327.388 1.262 0 1 EDAF COc1ccc2c(OC)ccc(C(=O)O[C@H](C(N)=O)[C@@]3(C)CO3)c2c1 473117381 ZDFVSJQZRZZOJD-CRAIPNDOSA-N 345.351 1.657 0 1 EDAF Nc1nn2c(=O)cc(-c3ccc4nn[nH]c4c3)[nH]c2c1-c1ccccn1 653665242 SHPPICRKLOGBEB-UHFFFAOYSA-N 344.338 1.605 0 1 EDAF O=C1c2ccc(O)cc2O[C@]2(CN=CNC2=O)[C@@H]1c1ccc(F)cc1 587346841 NRIHZRHOFVLIMS-CRAIPNDOSA-N 340.310 1.787 0 1 EDAF Cc1nn(C)c(N)c1[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240885 ZQCIZEUKFLEEQK-ZBFHGGJFSA-N 337.383 1.547 0 1 EDAF CC(C)(C)OC(=O)N[C@H]1CC(=O)c2ccccc2N(CC(=O)O)C1=O 5714465 UGKLHGPMJBFLFF-NSHDSACASA-N 348.355 1.584 0 1 EDAF O=C(NC1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131693 OVPMJSIZYUHIFZ-GFCCVEGCSA-N 340.449 1.259 0 3 EDAF COc1ccccc1N1CCN(CN2C(=O)[C@@H]3CCCN3C2=O)CC1 13760030 KHJHWJODAPMNNX-HNNXBMFYSA-N 344.415 1.201 0 1 EDAF CCOC(=O)[C@H]1C(=O)NC(N)=N[C@H]1c1ccc(Cl)cc1Cl 169353558 XSTLVFALSGCHGQ-ZJUUUORDSA-N 330.171 1.658 0 1 EDAF N=C(N)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O 169690412 DNRKBZZEJYJQKX-UHFFFAOYSA-N 334.420 1.995 0 1 EDAF COC(=O)[C@@H]1/C(=C(/C/C=C/c2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12 204053626 QEYQIONWPOMBON-MZUOMUAYSA-N 343.335 1.559 0 1 EDAF C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@H]4[C@H](C)C[C@@]3(OC2=O)[C@@H](C=CC1=O)[C@H]4O 254086108 FNEADFUPWHAVTA-IFIZKTCCSA-N 346.379 1.322 0 1 EDAF COc1cc(C[C@]2(C)C(=N)NC(=S)NC2=O)cc(OC)c1OC 103169229 XDRBXIFWCCJBST-OAHLLOKOSA-N 337.401 1.243 0 1 EDAF COC(=O)CNC(=O)c1c(NO)cc(-c2ccc(OC)cc2)oc1=O 103238514 JZZDEEZOLWRIHU-UHFFFAOYSA-N 348.311 1.019 0 1 EDAF CN1C(O)=C(C(=O)Nc2ccccn2)c2ccccc2S1(=O)=O 100055787 GIIGQXDMZASVGT-UHFFFAOYSA-N 331.353 1.581 0 1 EDAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@H]1[C@@H]4C(=O)OC 2356689109 YCKYNHMNVMJPAX-MWEXJPOMSA-N 340.423 1.882 0 1 EDAF N[C@@H](CNC(=O)Cc1c[nH]c2cccc(Br)c12)C(=O)O 43072152 HHYQNQHOLBUFOH-VIFPVBQESA-N 340.177 1.001 0 1 EDAF CNC[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C)C[C@H]1C 95661599 JNNQBYXTTVZQAB-MLGOLLRUSA-N 348.447 1.905 0 1 EDAF O=c1[nH]c(=O)n(CCc2cccc(Oc3ccccc3)c2)nc1O 143822439 SBNXOZWDXBPGOS-UHFFFAOYSA-N 325.324 1.672 0 1 EDAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCC1 299821299 JUWGHVCIMRIFQO-UHFFFAOYSA-N 344.371 1.962 0 1 EDAF C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1 653827902 FXPHTCJHQPNTSJ-NSHDSACASA-N 346.339 1.439 0 1 EDAF COc1ccc(C=O)c(-c2nc3nc(N)nc(Cl)c3[nH]2)c1OC 587787237 SMWVKWWNKRTGBF-UHFFFAOYSA-N 333.735 2.085 0 1 EDAF O=C(O)COCc1nc2cc(I)cnc2[nH]1 587563979 ZOGFWUYYQDOTNF-UHFFFAOYSA-N 333.085 1.164 0 1 EDAF CCNC(=S)Nc1cc(-n2cnc(CN(CC)CC)c2)ncn1 1772637542 FUJGSQXLYLSUCE-UHFFFAOYSA-N 333.465 1.810 0 1 EDAF CCC(CC)O[C@@H]1C(SC)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 14944918 MILZGVDOBKGGQY-XQQFMLRXSA-N 330.450 1.498 0 1 EDAF C[C@H](CO)[C@H]1OC(=O)C=C2[C@@]3(C)CC=C[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@@]231 169640675 NKOJSPXFEJGWKH-YFQWHVQYSA-N 346.379 1.132 0 1 EDAF CCCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2 100885820 QSRQIVDNIIEXJH-PYOGLGTISA-N 335.400 1.291 0 1 EDAF Cc1cccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 3905700 PYHXNQKHAPMCCM-XRGAULLZSA-N 339.395 1.924 0 1 EDAF O=C(NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1)C1CCCC1 2356298719 XCFCRBDUJNNAKN-DZFIZOCASA-N 333.428 1.874 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](C)OC(=O)CC[C@H](OC(C)=O)[C@H]1O 2356728520 MAWJKQOOBBFFLI-CNXAATOLSA-N 326.345 1.049 0 1 EDAF O[C@@H]1[C@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356733609 KDUAWALIFWOTGX-LJIZCISZSA-N 335.791 1.352 0 1 EDAF Nc1nc(C(=O)NCc2cccc(CO)n2)cc(-c2ccco2)n1 42965012 ZTIHSTWZEUPKPF-UHFFFAOYSA-N 325.328 1.136 0 1 EDAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CNCCN1C 45300958 OOGWZMOXPYAHSM-CZUORRHYSA-N 337.431 1.520 0 1 EDAF Oc1nc(O)c2cc3c(nc2n1)CC[C@](O)(c1cccc(F)c1)C3 587368647 UGWBSTRILXSCSA-QGZVFWFLSA-N 327.315 1.952 0 1 EDAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cnccc2[nH]1 587226635 DAEHWSPOJKZXIB-UHFFFAOYSA-N 339.355 1.501 0 1 EDAF CC(C)NC[C@H](O)COc1ccccc1OC[C@H](O)CNC(C)C 169332723 TZHNGSBHFRGRNZ-IYBDPMFKSA-N 340.464 1.162 0 1 EDAF CCOC(=O)[C@H](CC(C)=O)[C@@]1(C)NCCc2c(C(=O)O)cccc21 963118390 CFOJVWHJCYXBHW-YJBOKZPZSA-N 333.384 1.904 0 1 EDAF CNC(=O)C1=C[C@H](CCCN2CCOCC2)[N+](c2ccccc2)=C1C 1772617327 JOJNBTDWSVGYIC-SFHVURJKSA-O 342.463 1.959 0 1 EDAF COc1ccc([C@@](C)(O)Cn2cc[nH]c2=O)cc1O[C@H]1CCOC1 13438931 ZXQQYCBSDUCBIN-GUYCJALGSA-N 334.372 1.260 0 1 EDAF CCOC(=O)Cc1c(C)nc2nc(NCc3cccs3)nn2c1O 15668937 VZAYFOUNKVMHTE-UHFFFAOYSA-N 347.400 1.918 0 1 EDAF CN1C(=O)C[C@@](CCCN2C(=O)C=CC2=O)(c2ccccc2)C1=O 169316457 CVEDGZBAXYKKBO-SFHVURJKSA-N 326.352 1.018 0 1 EDAF CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(Cl)cc1 169353667 KZWDNDSFVPGAAV-VXGBXAGGSA-N 337.763 1.182 0 1 EDAF O=C1NC2(CCCCC2)n2c1c(Cl)cc(N=c1cccn[nH]1)c2=O 1857561039 GYVLZVXDOKAJAT-UHFFFAOYSA-N 345.790 1.818 0 1 EDAF O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1[C@@H]3N1CC=CC1=O 1485209 AAHYPUHOANEINX-AWEZNQCLSA-N 348.318 1.189 0 1 EDAF Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCNC1 8581935 UBJGLXSFXKIIFY-SECBINFHSA-N 330.779 1.969 0 1 EDAF CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCNCC3)c2n1 117313166 GZKRMATZIWCYDG-UHFFFAOYSA-N 348.451 1.661 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cccc(F)c3)[C@@H]2O)c1 2356294245 ATFZCTUDMSSPIU-XAJHFOFHSA-N 333.363 1.146 0 1 EDAF O=C(Cn1ncc2c3ccccc3nc-2c1O)NC[C@H]1CCCO1 103535913 XHIGPVLZAVBVGQ-LLVKDONJSA-N 326.356 1.537 0 1 EDAF CN(c1ccccc1CNc1nc(N)nc2[nH]ccc12)S(C)(=O)=O 63540080 YMPQGMJCDSFOMH-UHFFFAOYSA-N 346.416 1.548 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](CC)N2 82208182 NGTBWDBULNIXGZ-JTQLQIEISA-N 332.360 1.469 0 1 EDAF CCc1nc(C(=O)N2CCC[C@@H]2C(=O)N2CCCNCC2)cs1 82073176 XADOIPJWZDURRL-CYBMUJFWSA-N 336.461 1.132 0 1 EDAF Cn1c([C@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 149647688 YFSHCUFOGWJTAO-NSHDSACASA-N 347.346 1.059 0 1 EDAF N=c1[nH]c2nc(-c3cnc4ncnn4c3C(F)F)nc-2c(Cl)[nH]1 587127922 CWXSDACQFWGWTF-UHFFFAOYSA-N 337.681 1.413 0 1 EDAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 586915631 GFIBPBRORNWFCR-BTDLBPIBSA-N 340.339 1.981 0 1 EDAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895664 SCYVKXZLVHCKTK-UHFFFAOYSA-N 331.397 1.973 0 1 EDAF COC(=O)CC(=O)N1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1 1772655981 GRUIVIDSWOQIOT-UHFFFAOYSA-N 343.383 1.452 0 1 EDAF CS(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1 1857552968 BISCXAHNRWGMTG-WDZFZDKYSA-N 340.380 1.073 0 1 EDAF CC(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356561307 YAOZGIFLSKPQLA-FJIDUMEYSA-N 333.476 1.890 0 1 EDAF COc1cc(N)ccc1C(=O)NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101793883 MUQSZUYXQYVQQJ-STQMWFEESA-N 332.404 1.342 0 1 EDAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1 104088562 FZRZRVIYWJXRGJ-MNWMYKRDSA-N 331.332 1.802 0 1 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cncnc2)C[C@H](O)[C@H]1O 2356587070 XJRFONVYVNYVOA-XJNFMUPTSA-N 347.802 1.067 0 1 EDAF CCCOc1ccc2c(c1)[C@@H](N(C)S(C)(=O)=O)[C@@H](O)C(C)(C)O2 27213615 WYJVNBJXXVCVIH-HUUCEWRRSA-N 343.445 1.940 0 1 EDAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)N1CCCCC1 2356770413 PGIIURMIJJPNAA-MSOLQXFVSA-N 343.471 1.821 0 1 EDAF O=C1c2c(n(O)c3ccccc3[n+]2=O)CCN1CCN1CCCCC1 136795684 MHGNBQVQAMDKGF-UHFFFAOYSA-N 343.407 1.277 0 1 EDAF Cc1ccc(CN2C[C@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)o1 299841677 BGMIKQWZYFOQPI-UAGQMJEPSA-N 334.416 1.836 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)C(=O)Nc2ccc(F)cc21 962931630 OPHRNMPHBCRQRU-LJQANCHMSA-N 339.370 1.869 0 1 EDAF O=C1NC(=S)N/C1=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1 5816353 BQWHVVBPNCBRDL-POHAHGRESA-N 330.321 1.696 0 1 EDAF O=C(NC[C@@H]1COCCO1)c1cc(COc2ccccc2F)[nH]n1 12317717 UXNWOYVYKMSLRB-GFCCVEGCSA-N 335.335 1.273 0 1 EDAF CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(C)C)nn1 13478095 YURKSHDYKUHIMW-DZKIICNBSA-N 336.484 1.343 0 3 EDAF COC(=O)c1cccnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1 203454833 AJNIGLAHOWKSPB-HZPDHXFCSA-N 333.432 1.730 0 1 EDAF CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(OC)CCCCO1 26954066 WQMHXCBNCQITGG-LRDDRELGSA-N 327.377 1.043 0 1 EDAF Fc1ccc(Cn2nnnc2CN2CCN(C3CCCC3)CC2)cc1 22583409 NUVIKTFIUDCSBH-UHFFFAOYSA-N 344.438 1.921 0 3 EDAF COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3C[C@H]4c5ccccc5N[C@H]4[C@@H]3C[C@@H]21 27844102 CTDOYKBHHNATAI-YFKQAZHQSA-N 342.439 1.829 0 1 EDAF CO[C@@H]1C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=C[C@H]1O 2356652515 GLCODCHWRNNCKH-SFUIVIKGSA-N 329.396 1.619 0 1 EDAF COC(=O)CS[C@@H]1CC(=O)O[C@H](C)CCCCC[C@@H](O)C1=O 2356720661 GANFTQHQTNCEFG-IJLUTSLNSA-N 332.418 1.477 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)c(C)n(Cc2ccccc2)c1=O 1911586024 LIBBGZWGMCWYCT-UHFFFAOYSA-N 339.395 1.457 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](O)[C@H](OC(C)=O)[C@H]2[C@@H]31 14681907 JKXPUEOBLNILSU-HPBDAGMYSA-N 331.368 1.305 0 1 EDAF biogenic CCc1nc(C(=O)N2CCC[C@H](C(=O)OCCN(C)C)C2)cs1 82069652 XOXXQPQHKVNUQW-LBPRGKRZSA-N 339.461 1.663 0 1 EDAF COC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3 84618574 KPTCRGUAFGKAEC-UHFFFAOYSA-N 333.344 1.769 0 1 EDAF Cn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O 95576604 MSHJOPFRLCJQND-UHFFFAOYSA-N 331.420 1.224 0 1 EDAF CN1[C@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@H]1SSC[C@@H]1O 31417899 BEZBZIDWLUURMB-HQPKYVJOSA-N 325.546 1.698 0 1 EDAF biogenic O=C(O)COc1ccc(NC(=O)C(=O)Nc2ccccc2)cc1F 473089529 RHICUKOUDWRPKP-UHFFFAOYSA-N 332.287 1.866 0 1 EDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(CO)cc2[nH]1 586958575 JPBWJKGLQCAPDK-MRXNPFEDSA-N 347.396 1.524 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3c(C)nccc3[nH]2)cc1 586946270 INQBECZFCIZVFH-UHFFFAOYSA-N 330.413 1.960 0 1 EDAF COc1ccc(N[C@@H]2CCCN(C(=O)CN3CCOC3=O)C2)cc1 12307775 QDKPNKIJZXQWPA-CQSZACIVSA-N 333.388 1.550 0 3 EDAF N[C@H](CSC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)O 13757249 PFHGBMLIIWQSFL-SNVBAGLBSA-N 345.376 1.877 0 1 EDAF CCC[C@H](c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1 4375121 PCICGAJQWRKGEH-MRXNPFEDSA-N 342.447 1.760 0 3 EDAF CC(C)N1CC[C@](C)(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)C1 1857597350 RKWQYIFTATZNPY-SFHVURJKSA-N 329.400 1.971 0 1 EDAF CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccncc2)c1 1857635822 FCCWXNXBNGXOKV-INIZCTEOSA-N 347.440 1.927 0 1 EDAF CC(=S)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)N3C=O)C(=O)O1 3965105 SHSXDSHVHZJBKH-HZMBPMFUSA-N 333.413 1.856 0 1 EDAF C[C@H]1CN(CCC(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 29126587 HMBHDAOMOUPOIS-SCLBCKFNSA-N 334.416 1.583 0 1 EDAF COC(=O)[C@H](O)[C@H]1OC(=O)C(c2ccc(Br)cc2)=C1O 102248256 LESGUNKWDNMCKC-MNOVXSKESA-N 343.129 1.178 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)n1 2356295961 YWQRSNLWWQANMT-WQCNXYOZSA-N 346.402 1.808 0 1 EDAF CC(=O)N1CCC(NC[C@@H]2COCc3nc4ccccc4n32)CC1 2356299715 NIECSDIAPLJULU-OAHLLOKOSA-N 328.416 1.708 0 1 EDAF CCOC(=O)c1c(N(C(C)=O)C(C)=O)c2cccnc2n(CC)c1=O 26383831 QOJXDZWGUZSAOO-UHFFFAOYSA-N 345.355 1.493 0 1 EDAF O=C1OCC2=C1[C@@H](c1cncc(Br)c1)c1cn[nH]c1N2 71281350 ZTHVOINWFCWHOG-JTQLQIEISA-N 333.145 1.936 0 1 EDAF Cc1ccc(Oc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 45497223 DFTBZKANYGHGRH-FQBWVUSXSA-N 346.379 1.302 0 1 EDAF COC(=O)C[C@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1 199226038 ZKRCCNTVTHJNRS-HZSPNIEDSA-N 325.336 1.027 0 3 EDAF C[C@@H]1Cc2cc3nc(CCCN4CCOCC4)[nH][n+](=O)c3cc2C1 377811476 JQVDHRZKKOHKHV-CYBMUJFWSA-N 329.424 1.477 0 1 EDAF COC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(F)c(F)cc2n1O 377845666 VLLZXJUEDKFEJA-UHFFFAOYSA-N 325.169 1.877 0 1 EDAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccsc2)nc1O 299816739 ONRHILUUDOJCLZ-UHFFFAOYSA-N 342.424 1.628 0 1 EDAF COc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O 13755809 OYAFYPIXHMBIFX-UHFFFAOYSA-N 342.376 1.422 0 1 EDAF C[C@H]1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 13976267 WDVOWOZFVGQRFP-GXSJLCMTSA-N 343.349 1.101 0 1 EDAF COc1cc2c(cc1CN1C[C@H](O)[C@@H](N3CCOCC3)C1)CCC2 19741366 VZAWKVSVXYXCEM-ROUUACIJSA-N 332.444 1.061 0 1 EDAF O=C(NCc1ccco1)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 4986784 UFDDHEWHONRWJO-HIFRSBDPSA-N 329.356 1.563 0 3 EDAF NCc1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@@H]3[C@H]5[C@@H]4[C@@H]23)cc1 1857534007 QCDMXSAWAIIPTD-VCKAPRDESA-N 338.451 1.734 0 1 EDAF C[C@H](Oc1ccccc1Cl)c1nc(N2CCN(C)CC2)[nH]c(=N)n1 1857550129 CSWAXADHPUYFGC-NSHDSACASA-N 348.838 1.829 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)COc3ccccc3)CCN2C(C)(C)C1 2356398880 HDAWGFUXRJLYMK-MRXNPFEDSA-N 345.443 1.219 0 1 EDAF O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCC(F)(F)CC1 2356294509 CEDIWKXZNYUDGW-HTOAHKCRSA-N 329.347 1.076 0 1 EDAF COC(=O)[C@H]1CCC=C(C(=O)O)C[C@@]12Oc1ccc(O)cc1C2=O 2356334276 CRCPKXOHOXZGDW-SJKOYZFVSA-N 332.308 1.690 0 1 EDAF COC(=O)[C@@H]1CCC[C@@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O 2356334740 MOFVVGMVATZKJM-CIBPLQMKSA-N 334.324 1.770 0 1 EDAF CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 34778439 VUEGYUOUAAVYAS-NOLJZWGESA-N 348.472 1.276 0 1 EDAF CCOC(=O)[C@@]1(NC(=O)NN2C(=O)c3ccccc3C2=O)CC1(C)C 84729055 WIGQSMIZADKDOJ-KRWDZBQOSA-N 345.355 1.229 0 1 EDAF c1cncc(CN2CCC[C@]3(COCCN(c4cncnc4)C3)C2)c1 96076564 MBXQVNSJHLYCAB-IBGZPJMESA-N 339.443 1.991 0 1 EDAF COC(=O)Nc1ccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cn1 587244837 LPNJWSYNXQSDOE-UHFFFAOYSA-N 347.356 1.451 0 1 EDAF Oc1cc(O)nc(SCc2nc3c(S)nc(S)nc3[nH]2)n1 586966389 CXJPEKCKSYYNDL-UHFFFAOYSA-N 340.415 1.424 0 1 EDAF Nc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cn1 587008943 PJIVFBKVKMVKAS-UHFFFAOYSA-N 330.149 2.012 0 1 EDAF Cc1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2n1 586960213 WOHSRNHZUKJFHX-HNNXBMFYSA-N 332.385 1.735 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2c[nH]c(=N)[nH]c-2n1)C(C)C 586933812 YGMHAUIETWFQDM-JTQLQIEISA-N 326.426 1.134 0 1 EDAF CCOC(=O)[C@@H]1CN(C)[C@H](C)[C@](O)(c2ccccc2)[C@H]1C(=O)OCC 13584693 NBJVEMYEMULLJP-ZIGSKRJUSA-N 349.427 1.567 0 1 EDAF Cc1cccnc1CNC(=O)C[C@@H]1C(=O)NCCN1CC(C)(C)C 19146733 BSTATBJJXYZGGQ-OAHLLOKOSA-N 332.448 1.243 0 1 EDAF O=C(NCC1(COc2ccccc2)C[C@@H](O)[C@H](O)C1)c1cccnc1 2356426839 JIQQNZGPAJZEEM-IAGOWNOFSA-N 342.395 1.392 0 1 EDAF CCOC(=O)CSCC(CSCC(=O)OCC)CN(C)C 103291214 QPGNRTDUYBYDJY-UHFFFAOYSA-N 337.507 1.757 0 1 EDAF CC(C)C1=C(Sc2ccccc2)[C@@H](COCCO)C(=O)NC1=O 102816292 WFJSRRPSTPATRH-CYBMUJFWSA-N 335.425 1.970 0 1 EDAF C[S@@](=O)c1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1 28954075 GJUFSFYCNCEYEP-MBSDFSHPSA-N 326.421 1.888 0 1 EDAF O=C1NC(=S)N/C1=C/c1csc(-c2ccc3c(c2)COC3=O)n1 101464001 NJDBYMLSUTYGNF-NYYWCZLTSA-N 343.389 1.826 0 1 EDAF C[C@H]1c2cc(OC(=O)N(C)C)ccc2N[C@@H]1[n+]1cccc(C(N)=O)c1 28253723 IUEBSZQYGRNNDN-APPDUMDISA-O 341.391 1.861 0 1 EDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2-c2ccccc2)C1 26153435 QDTRLCVOWWXYMA-VQIMIIECSA-N 340.379 1.795 0 1 EDAF COc1cc2c(cc1OC)[C@H](COCCNCCO)OCCC2 26003219 ILCBKGYYUOXPMG-KRWDZBQOSA-N 325.405 1.306 0 1 EDAF O=S1(=O)CCO[C@@H](CO)CN1Cc1ccc(Cl)c(Cl)c1 61944763 UBZNCIOPQJPYPX-SNVBAGLBSA-N 340.228 1.516 0 3 EDAF COc1c2c(cc3c1[C@H](O)N1CC[C@@]34C=C[C@@H](OC)C[C@H]14)OCO2 14677509 QCBISXLFMLFSEN-AFRIBQCYSA-N 331.368 1.715 0 1 EDAF biogenic C[C@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccsc3)c(=O)n21 82211788 HBKXMQYFHCEZOA-JTQLQIEISA-N 332.429 1.928 0 1 EDAF CCC1=N[C@H]2C[C@]3(C(=O)N(OC)c4ccccc43)[C@@H]3OC[C@H]2[C@H]1[C@H]3O 238749972 FLDAHLDTMBMPJD-BUJHVCLMSA-N 342.395 1.461 0 1 EDAF CN=c1nc(OC)[nH]c(=NCc2ccccc2N2CCCCC2)[nH]1 621430225 ONUMZIZWHXMZCP-UHFFFAOYSA-N 328.420 1.368 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586893862 XHMGCZLVCDXAGX-HNNXBMFYSA-N 347.396 1.601 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(C(=O)O)c2[nH]1 587205034 WUBCZGMDIIXWFJ-LLVKDONJSA-N 332.360 1.340 0 1 EDAF CCOC(=O)/C(=C\N(C)C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431076 YOUAVWUFAIQPDA-CKYDQXAASA-N 331.368 1.820 0 1 EDAF NS(=O)(=O)c1cccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12 586878766 HFVCEUPYLDXWBD-HJWRWDBZSA-N 343.364 1.975 0 1 EDAF C=C1NC(=O)C([C@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)=C(C)N1 963609749 OFMBKKANYACSKZ-DGIBIBHMSA-N 343.427 1.918 0 1 EDAF CO[C@@H]1C[C@H]([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@H](OC)O1 963511049 SHICPDKKQQWLLQ-ISEQUGBBSA-N 337.372 1.322 0 1 EDAF O=C(S[C@@]12CC[C@H](O)[C@@H]1C(=O)NC2=O)c1ccccc1Cl 1772597309 BYWNIKYTIOIPSV-RBZYPMLTSA-N 325.773 1.380 0 1 EDAF CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(N)=O 5027223 SMMXJDAPPHDQNH-UHFFFAOYSA-N 338.462 1.575 0 3 EDAF CO[C@]12CN(C)[C@@H]3C[C@@H](O)C=C[C@@]31c1cc3c(cc1CO2)OCO3 14721275 NGYREUCOBZUUHO-XKDXWZMYSA-N 331.368 1.161 0 1 EDAF biogenic CS(=O)(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167829791 PXXGTYBRPYKING-UHFFFAOYSA-N 333.413 1.611 0 1 EDAF COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 58669086 ZPZCRHNAIUYXKE-QTKYJZQCSA-N 338.363 1.393 0 1 EDAF Cc1ccc(S(=O)(=O)/C=C/S(=O)(=O)CC2=NCCO2)cc1 53243516 ZZSCSFRUDSUENL-CMDGGOBGSA-N 329.399 1.083 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]([C@@](C)(O)COS(=O)(=O)O)CC[C@@]2(C)O 2356490725 SZXOZYZKNYDKBM-OJVARPOJSA-N 336.450 1.770 0 1 EDAF COc1ccc(CNS(=O)(=O)NCCCCc2c[nH]cn2)cc1 26833198 POOSDKLQRMNVAP-UHFFFAOYSA-N 338.433 1.365 0 1 EDAF COc1ccc2c(c1)CCC[C@@]21CC(=O)N(CCCN(C)C)C1=O 27562552 UHPJZZFTMZBFKZ-LJQANCHMSA-N 330.428 1.980 0 1 EDAF O=C(O)CC[C@@]1(C(=O)O)NC(C(=O)O)=Cc2c1[nH]c1ccccc21 2356795542 MEVXYSSAOPYUBB-MRXNPFEDSA-N 330.296 1.341 0 1 EDAF COC(=O)[C@H]1CC(=O)C=C(OC)[C@@]12Oc1cc(C)cc(O)c1C2=O 15200235 PFEHFUJOCNGJHU-QGHHPUGFSA-N 332.308 1.307 0 1 EDAF biogenic COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](O)[C@H]2O 238748078 XHPGELPUEMYJGR-OKZBNKHCSA-N 348.351 1.946 0 1 EDAF O=C1C=C[C@H](C(=O)NC[C@H]2CC[C@@H](COc3ccccc3)CC2)NN1 253666518 CCHUVJZMVLNTJT-HLLBOEOZSA-N 343.427 1.547 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@H](O)[C@H](O)CO)N1 587827538 JZUNZDFWRUOHJW-VTCIIQITSA-N 348.212 1.268 0 1 EDAF CCOC(=O)C[C@@H](Cc1ccc2c(O)nc(O)nc2n1)C(=O)OCC 587559754 NJCGIPPHZGALIR-SECBINFHSA-N 349.343 1.111 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(Cl)cc(F)c3[nH]2)CC1 586955135 UTOHSYVSXGKBMX-UHFFFAOYSA-N 346.815 1.999 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586905098 YNCQSHOSSFCQML-SWLSCSKDSA-N 329.381 1.779 0 1 EDAF N[C@H](Cc1cc(C(=O)O)nn1-c1ccc(CCCF)cc1)C(=O)O 584905029 XSHSSHMFDKPBFY-CYBMUJFWSA-N 335.335 1.427 0 1 EDAF in-vitro C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nnn(C)n2)N1 587757259 GPHPZDOPVWCQQS-KGFZYKRKSA-N 326.173 1.735 0 1 EDAF COC(=O)c1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cn1 587250685 WOARRIHOOAMBJE-UHFFFAOYSA-N 326.312 1.616 0 1 EDAF CCOC(=O)CC(=O)[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033892 VMCOPQWNFNANAX-BBATYDOGSA-N 330.384 1.477 0 1 EDAF C/C=C/C(=O)N1CCC(C(=O)NC[C@@H]2COc3ccccc3O2)CC1 201465166 FUQABRJPOMXHNP-FIMWJMCYSA-N 344.411 1.757 0 3 EDAF CC(C)COc1ccc(C(=O)N=c2cc[nH]cc2)cc1-n1cnnn1 1857540399 URHRZMBWXUNYKB-UHFFFAOYSA-N 338.371 1.766 0 1 EDAF COc1ccc(CN[C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@@H]2O)cc1 2356359586 NZRJASHOKZGMKT-KZNAEPCWSA-N 348.443 1.220 0 1 EDAF COC(=O)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c(N)c1 101080057 KALAKFDLSMBUAE-UHFFFAOYSA-N 330.340 1.512 0 1 EDAF CC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)/C1=C(\O)OC[C@@H]1CCCO1 104046152 GLZPFEMHWPQHCC-ZMFHRFLDSA-N 345.351 1.199 0 1 EDAF C[C@H](C(N)=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824881 IUIRBKIMXSJHIR-BDJLRTHQSA-N 337.379 1.609 0 1 EDAF C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CCF 27415940 ABONBPPQUQZVNH-QPUJVOFHSA-N 337.326 1.344 0 1 EDAF C[C@H](CO)C[C@@H]1C(=O)N[C@@H](Cc2cn(C)c3ccccc23)C(=O)N1C 2356794122 HTENHZKXUZMMTK-YLQAJVPDSA-N 343.427 1.065 0 1 EDAF Cn1nc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1=O 72179610 UBWFZEDDYVEBOR-INIZCTEOSA-N 338.411 1.368 0 1 EDAF Cc1ccccc1CNC(=O)c1cncc(N2C[C@@H]3CCN[C@@H]3C2)n1 73224287 NYYPIILFTSLVAW-DOTOQJQBSA-N 337.427 1.513 0 1 EDAF COCCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205822 COVGYIKWUQZDRM-CHWSQXEVSA-N 334.420 1.388 0 1 EDAF CCC(=O)N1CC2(CN[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95864619 VINQOIKGQIICIY-AWEZNQCLSA-N 343.427 1.314 0 1 EDAF COc1c(O)cc2c(c1OC)C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 238777174 PKNANBLYJZQXLC-GJZGRUSLSA-N 332.308 1.792 0 1 EDAF COc1cc(O)c(C(=O)OC(C)C)c(CCCN2C(=O)C=CC2=O)c1 299834229 KZOCHFOMHKJHFF-UHFFFAOYSA-N 347.367 1.824 0 1 EDAF CCOCCOCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587778068 GPZJZQIJWQDPHY-UHFFFAOYSA-N 327.406 1.366 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@@H](O)[C@@H](O)CO)N1 587832621 JZUNZDFWRUOHJW-IIIJUWHMSA-N 348.212 1.268 0 1 EDAF O=C1CSC[C@H](c2nc3ccc(Br)c(O)c3[nH]2)N1 587044181 RDEOWONAXHEYDP-SSDOTTSWSA-N 328.191 1.935 0 1 EDAF O=C([C@H]1CCS(=O)(=O)C1)n1ncc2ccc(Cl)cc2c1=O 587655248 YCLDRHHKDPYYOH-VIFPVBQESA-N 326.761 1.125 0 1 EDAF COC(=O)[C@H]1N2CCC(CC2)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437188 FPDHTGBFDOKINQ-OMWUSAIZSA-N 343.379 1.449 0 1 EDAF CN(Cc1nc2c(Cl)ccnc2[nH]1)S(=O)(=O)c1cccnc1 586928715 ILIJXILCQHGRFQ-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF CN(C)c1ncccc1CNC(=O)Nc1cc2[nH]nc(N)c2cn1 1772625847 ZBAJDCPJVVFKLT-UHFFFAOYSA-N 326.364 1.323 0 1 EDAF NC(=O)c1c(F)ccc(OC[C@H]2COc3ccc(N)cc3O2)c1F 1772612485 HRFJDXOYJXTOHD-SECBINFHSA-N 336.294 1.865 0 1 EDAF CC1(C)OC(=O)C=C(C[C@@H]2NS(=O)(=O)O[C@@H]3CCCC[C@@H]23)O1 12472714 BVEBOBWBTBRQSZ-SDDRHHMPSA-N 331.390 1.362 0 3 EDAF CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169309309 WHQLYJSNDOIVHJ-ZFRZLUBXSA-N 334.372 1.257 0 1 EDAF C=c1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)/c1=C/c1ccccc1O 169715651 DAJRNNWIVMPVJB-XNTDXEJSSA-N 340.766 1.463 0 1 EDAF O=C1CC[C@@H](C(=O)Nc2nc3ccccc3n2-c2ccccc2)NN1 209025567 YQMKPKPQIJAGQY-AWEZNQCLSA-N 335.367 1.747 0 1 EDAF CCC[C@@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1 223537026 WWERPRNMMZHZPG-SNVBAGLBSA-N 334.424 1.269 0 1 EDAF COC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN([C@@H](C)c4ccc(OC)cc4)C(=O)[C@@H]13)O2 491201 NNCKSAGIHJUGAY-MXZRBDGUSA-N 343.379 1.711 0 1 EDAF Nc1nc(-c2cccc(F)c2F)c(I)c(=O)[nH]1 3653766 HSAXQTVYQDMELZ-UHFFFAOYSA-N 349.078 1.902 0 1 EDAF Cc1ccccc1C(=O)O[C@H]1OC(=O)C(Cl)=C1N1CCOCC1 4320604 AKUBMFCFWJKIFO-INIZCTEOSA-N 337.759 1.817 0 3 EDAF CCN(CC)CCNC(=O)CCN1N=C(c2ccccc2)CCC1=O 4668234 NKEJZWDEJPBWPS-UHFFFAOYSA-N 344.459 1.861 0 3 EDAF CS(=O)(=O)/C(=C/c1cccn1S(=O)(=O)c1ccccc1)CN 102318890 BUJWUNNQVIGRBS-GXDHUFHOSA-N 340.426 1.069 0 1 EDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)[C@H](C)CC 26641062 HCVHTIQDTZGXED-MCIONIFRSA-N 329.441 1.260 0 1 EDAF O=C(O)C1=CN(CCOC(=O)c2cc(Br)c[nH]2)CC=C1 2356781415 BDEDAFSYUQUJMO-UHFFFAOYSA-N 341.161 1.774 0 1 EDAF CC(C)CSC[C@@H]1C[C@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O 34290298 YWYVJYYRPPJEDC-FATJJJSSSA-N 336.461 1.686 0 1 EDAF O=C1COc2c(cc(O)cc2[C@@H](O)CNCCc2ccccc2)N1 1911578867 UWARHQPUVXSMTQ-INIZCTEOSA-N 328.368 1.589 0 1 EDAF S=C(Nc1ccccc1)Nn1c(S)nnc1-c1cnccn1 44550223 CDNBTVVSMWJTEN-UHFFFAOYSA-N 329.414 1.964 0 1 EDAF CCOC(=O)c1cnc2c(cnn2CCO)c1NC1CCOCC1 45495552 JVHNSARUMHNNIR-UHFFFAOYSA-N 334.376 1.191 0 1 EDAF COCCNC(=O)c1cnc(NCCOC)nc1-c1ccccc1 82134136 QRMZDKOUFAYRJT-UHFFFAOYSA-N 330.388 1.578 0 1 EDAF CCOCCOCCOCCN1C(=O)/C(=C/C(=O)O)c2ccccc21 40972308 IDYBHYBAOZKXPQ-FYWRMAATSA-N 349.383 1.571 0 1 EDAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Cl)c1 95577156 CMRWHXYMZPXJTM-UHFFFAOYSA-N 348.790 1.441 0 1 EDAF Cc1noc(C)c1CN1C[C@H](OCC2CCN(C)CC2)[C@H]2COC[C@H]21 96064172 OEKVHUMNQMMVJG-OTWHNJEPSA-N 349.475 1.849 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(Cl)cnc2[nH]1 586921726 LVBJMCYLTVKKLW-UHFFFAOYSA-N 325.781 1.460 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@H]2C1 587557558 KNKOMRFLFJJNRW-KCJUWKMLSA-N 344.371 1.943 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](O)[C@H](O)CO)N1 587834812 SZJSGVGQOWTYBY-MBTXQYBYSA-N 348.212 1.052 0 1 EDAF C[C@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169295469 BVTGEMDEGYHAAO-LZPFBYMJSA-N 330.428 1.879 0 1 EDAF C[C@]1(C(=O)NCCCN2CCCC2=O)CON=C1c1ccccc1 2459527 DSPPIVZMANYGII-SFHVURJKSA-N 329.400 1.556 0 1 EDAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cc(OC)ccc1OC 101726937 VUPWVWDQVNKQQQ-REQDGWNSSA-N 331.332 1.802 0 1 EDAF COc1cc(-c2nnc(S(C)(=O)=O)s2)cc(OC)c1OC 28648990 VVFYKEAJOSGAII-UHFFFAOYSA-N 330.387 1.634 0 1 EDAF COc1cc([C@@H](O)[C@H]2OC[C@@H](O)[C@H]2c2ccc(O)cc2)ccc1O 66112346 QRAWLYDCXXTJQC-DDBAPUKQSA-N 332.352 1.683 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC2CCCCC2)n1 2356658421 RNQLCDUUPDEFFL-WJFTUGDTSA-N 333.476 1.855 0 1 EDAF COc1c(Br)cc(O)c(CC(N)=O)c1Br 2356791393 GPWMNDOKWYDSRS-UHFFFAOYSA-N 338.983 1.954 0 1 EDAF CCc1nc(CN2CCCN(C[C@H](O)c3ccccc3)CC2)no1 75603248 WNTQMNMVNRMOHV-INIZCTEOSA-N 330.432 1.873 0 1 EDAF C[C@H](CN(C)c1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 40511608 YKAVVWFTRZKVQQ-ACJLOTCBSA-N 343.427 1.639 0 1 EDAF CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O 49034637 OIFBYCGNUDQJBL-HNNXBMFYSA-N 347.440 1.860 0 1 EDAF COc1cccc(SCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 84733399 RERGNMHDYBKPFW-UHFFFAOYSA-N 346.412 1.272 0 1 EDAF Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCCN)n2)cc1 42922067 RRTDIXDVGUBULA-UHFFFAOYSA-N 340.430 1.186 0 1 EDAF Cc1cc(C)n(-c2nc(Nc3ncccn3)cc(-n3cccn3)n2)n1 95922012 CKDAJCBYXUGAGT-UHFFFAOYSA-N 333.359 1.998 0 1 EDAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)[C@H]1C5 253637370 VGCJASRZUDMBDW-QRVDHSFSSA-N 325.368 1.034 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@]1(CC(N)=O)C(=O)O)O2 587391576 VGRINZRKYQABDR-ZWKOTPCHSA-N 346.383 1.802 0 1 EDAF O=C(O)CNCCNCc1nc2ccc(SC(F)(F)F)cc2[nH]1 587229442 XOFODHATXSKTQJ-UHFFFAOYSA-N 348.350 1.939 0 1 EDAF COC(=O)c1cc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963491450 NVWSCZKLDDAMFM-SGTLLEGYSA-N 344.367 1.678 0 1 EDAF CN1C(=O)C[C@@H]2CN[C@H](c3cnc(S)nc3N)c3cccc1c32 963034201 QVMASLGMFDYNQN-CLAHSXSESA-N 327.413 1.490 0 1 EDAF CC1(C)C(=O)OC[C@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976751 OGRIKNYXMSUKFX-BJOHPYRUSA-N 345.729 1.995 0 1 EDAF COc1nc2c3c(ccc2c(OC)c1C[C@@H](O)C(C)(C)O)OCO3 5114352 UEHVFWBKXUSZEQ-GFCCVEGCSA-N 335.356 1.655 0 1 EDAF biogenic CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@H]2C1=O 5424910 RBYSUNUFZRKXPI-LBPRGKRZSA-N 330.292 1.953 0 1 EDAF biogenic CC[C@@H](CO)[C@H]1C[C@H]2N[C@@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@@H](O)[C@@H]31 12509704 WYDZMORYICOMBG-CKDZRNPWSA-N 328.456 1.502 0 1 EDAF COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(N)c23)c1 13652159 JSLWFRFGAYXGRR-UHFFFAOYSA-N 328.376 1.776 0 1 EDAF CCc1cc(Nc2cc(=O)n(CCOCCO)c(=O)[nH]2)ccc1C 13674935 GGKXZYFXPIYQTG-UHFFFAOYSA-N 333.388 1.160 0 1 EDAF N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2F)C1 1857551866 PURMXILRTAGUHU-GFCCVEGCSA-N 326.335 1.644 0 1 EDAF CS(=O)(=O)c1ccc(Cc2nnnn2-c2ccc(O)cc2)cc1 1857561380 CFDYZBSDVQBNEM-UHFFFAOYSA-N 330.369 1.362 0 1 EDAF CN(C)C(=O)c1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1 1857582644 JUWHJTKPALEDBO-AWEZNQCLSA-N 340.427 1.507 0 1 EDAF CCC(=O)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 22472637 ZOVKOANQCCCNMA-XDJHFCHBSA-N 329.400 1.593 0 1 EDAF COc1ccc(CCN2CCC3(CC2)CNC(=O)CO3)cc1OC 27984181 KGGSEZYTRNQUMS-UHFFFAOYSA-N 334.416 1.227 0 1 EDAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCC[C@@H]1C(N)=O 2356609934 QDUQFTWXBVAWQS-BXKDBHETSA-N 347.346 1.624 0 1 EDAF CC1(C)[C@H]2C[C@]3(O)CC(=O)[C@@](O)(C4=COc5ccccc5[C@@H]41)[C@@H]2[C@@H]3O 2356675450 WEQHNIVLPMYPPS-KWOMQRLGSA-N 342.391 1.518 0 1 EDAF CCCCCC[C@@H]1CC[C@@H]2OC(=O)CC[C@H](O)[C@H](O)C=C[C@]2(O)O1 2356721081 SUTLNXDRSYQRIT-OCABDXPQSA-N 342.432 1.808 0 1 EDAF CC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc2c(c1)OCO2 33932260 UWRTXWUTHVBBAA-MHORFTMASA-N 332.352 1.633 0 1 EDAF O=C1COc2c(cc(O)cc2[C@@H](O)CNCCc2ccccc2)N1 1911578144 UWARHQPUVXSMTQ-INIZCTEOSA-N 328.368 1.589 0 1 EDAF COc1ccc(CNC(=O)Nc2cc(-c3nnn[nH]3)ccn2)cc1 72182372 CAVZCFMVRXXVLR-UHFFFAOYSA-N 325.332 1.592 0 1 EDAF CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCCF)ccc1-2 95594234 PBKDAJDMZYKDKV-UHFFFAOYSA-N 347.346 1.983 0 1 EDAF Cc1ncsc1[C@H](CO[N+](=O)[O-])n1nncc1-c1cccnc1 95554476 IGJAQVDQGAJKET-LBPRGKRZSA-N 332.345 1.903 0 1 EDAF CC/C=C/C[C@H](O)/C=C/[C@H](O)[C@H](O)[C@H](O)CCCCC[C@H](C)O 653715447 HNBCKKHHWCEIMT-QFWJSBLSSA-N 330.465 1.674 0 1 EDAF N=c1[nH]cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc-2[nH]1 586922475 OQAIKYZLBFDKFX-UHFFFAOYSA-N 343.412 1.222 0 1 EDAF Cc1nn(C)c(C)c1[C@@]1(C(=O)O)NCCc2c1c(C(C)C)nn2C 962924235 WPGSKYPVKAWYLV-QGZVFWFLSA-N 331.420 1.368 0 1 EDAF CSCC[C@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O 1772657239 JYHICKNSBGBRHY-LBPRGKRZSA-N 341.454 1.811 0 1 EDAF CNc1nc(Nc2cnn3c2CN(C)CC3)ncc1C(F)(F)F 1772635417 QTCXSLZYVKQNLX-UHFFFAOYSA-N 327.314 1.923 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)N1 1772599586 OPEZMGCSPANPJI-MRXNPFEDSA-N 332.429 1.520 0 1 EDAF CCCNS(=O)(=O)c1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O 169712836 NQVFBDVJATWWRY-UHFFFAOYSA-N 331.781 1.417 0 1 EDAF O=C(O)CNC(=O)c1cc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1 1857643330 ZBAXHCYDXPVVNZ-UHFFFAOYSA-N 345.142 1.716 0 1 EDAF CCOC(=O)[C@@H](C)c1nc2cc(F)c(N3CCOCC3)cc2[nH]c1=O 1651699 IECXXILPWHQEIJ-JTQLQIEISA-N 349.362 1.565 0 1 EDAF CC(C)CN1C(=O)COC[C@H](NC(=O)OCc2ccccc2)C1=O 29045356 QDTJTPAPYUPEDE-AWEZNQCLSA-N 334.372 1.323 0 1 EDAF COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 28104890 ULDLBTIOJPOLTE-UHFFFAOYSA-N 346.289 1.762 0 1 EDAF CCOC(=O)C(C(N)=S)=C1NN=C(c2ccc(Cl)cc2)O1 2356853606 RHUFLAGAPBLVGV-UHFFFAOYSA-N 325.777 1.682 0 1 EDAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C 2356859516 SVOMAJGEVHTUPF-FPCVCCKLSA-N 326.389 1.362 0 1 EDAF CC(=O)N1CC[C@@H]2[C@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1 4260480 VMFFMDLPVPFDPI-CVEARBPZSA-N 347.390 1.988 0 1 EDAF biogenic COc1ccc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1 33359111 QERFJHUBLDEEJL-UHFFFAOYSA-N 326.360 1.729 0 1 EDAF CN(C)[C@@H](CNc1nc(-c2cnn(C)c2)cnc1N)c1ccccn1 32553553 YZTBTEFRMYSQIN-HNNXBMFYSA-N 338.419 1.569 0 1 EDAF COc1cc(OC)c2c(c1)C(=O)O[C@@H]2c1coc(C[C@@H](C)O)cc1=O 14828356 HHVGNERHSSAHHN-VVVCHXIZSA-N 346.335 1.840 0 1 EDAF biogenic Cc1cc(O)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1 84614731 UZGWPPSMIYIVBV-UHFFFAOYSA-N 339.398 1.113 0 1 EDAF in-vitro CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 586951065 RYFJTNYDQXJYPS-UHFFFAOYSA-N 349.372 1.581 0 1 EDAF COC(=O)CC[C@H](N)c1nc2cc(Br)c(C)nc2[nH]1 587258306 GDCJICRJXIUMGY-QMMMGPOBSA-N 327.182 1.982 0 1 EDAF COC(=O)Nc1ccc(-c2nc3c(C(=O)OC)ccnc3[nH]2)cn1 587244046 AHELTNCGYWASAS-UHFFFAOYSA-N 327.300 1.985 0 1 EDAF CCOC(=O)c1n[nH]cc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962925631 WNPZTMBVERFECC-AAEUAGOBSA-N 333.319 1.414 0 1 EDAF C[C@@H](NC(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13147445 OOCQXOJFFJJXLF-ZCURGHERSA-N 326.356 1.356 0 1 EDAF O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCc1ccncc1 13886874 QSZFXNZPZGERLX-JJXSEGSLSA-N 332.425 1.767 0 1 EDAF N=c1n(C(=O)N2CCCC2)c2cc(Cl)ccc2n1C1=NCCN1 1659119 ZXOKALBZYAEQES-UHFFFAOYSA-N 332.795 1.447 0 1 EDAF CC(C)(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@H]1O 2356295100 FQUJFJQJHIJWSS-DGTMBMJNSA-N 329.828 1.588 0 1 EDAF CN(C)c1nc2c(c(N3CCC4(CC3)CNC(=O)C4)n1)CCCC2 65527290 IEUIIZHIWSUIBA-UHFFFAOYSA-N 329.448 1.528 0 1 EDAF CC(C)n1nc(-c2ccc(S(N)(=O)=O)cc2)c2c(N)ncnc21 64475098 ZNAZTNSMMJFJLP-UHFFFAOYSA-N 332.389 1.304 0 1 EDAF O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1 72108806 GEZGBQKJRQXCNX-UHFFFAOYSA-N 334.353 1.690 0 1 EDAF C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@@H](C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2)OC3=O 14691957 UPEDUUAKRNJERO-UWJHHHPHSA-N 348.395 1.892 0 1 EDAF biogenic Cc1csc(CC(=O)N2CCc3cccc4c3[C@@H]2CNC4=O)n1 45348015 BIEHYKHVCMIZHI-ZDUSSCGKSA-N 327.409 1.863 0 1 EDAF COC(=O)c1ccc(OC[C@H](O)CNCCN2CCCCC2)cc1 40791320 FXHKSVZJROIOKW-MRXNPFEDSA-N 336.432 1.288 0 1 EDAF COc1cccc(Nc2nc(N3CCN(C)CC3)nc3[nH]ncc23)c1 96928809 LOPJVAGARVXXHR-UHFFFAOYSA-N 339.403 1.857 0 1 EDAF CN1C[C@@H]2CN(C(=O)NCc3cccc(F)c3)CCC[C@]2(C(=O)O)C1 96088926 YHUAUAMKSJIYDJ-KDOFPFPSSA-N 349.406 1.764 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCc1ccco1 618013913 DMVYLZWMZSGEHK-RVSPLBMKSA-N 342.399 1.146 0 1 EDAF CCN1CCC[C@@H]1CNC(=O)c1cc2c(s1)CS(=O)(=O)C2 5084031 LVMSFPLSSKCYSV-LLVKDONJSA-N 328.459 1.391 0 1 EDAF Cc1ccccc1N1C(=O)CN(C(=O)CCn2cccn2)C[C@H]1C 11787839 JEFUORRBOKGDRI-OAHLLOKOSA-N 326.400 1.846 0 1 EDAF COc1cccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 13517132 UIEIXODWPYQDNI-XAMOSUDMSA-N 345.351 1.375 0 1 EDAF COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@H]1O 13537846 LLSADFZHWMEBHH-LPMFXHHGSA-N 329.396 1.730 0 1 EDAF in-vitro COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1 169300652 REKWHZMALYIKHA-GLXAKMLGSA-N 329.352 1.623 0 1 EDAF CC(=O)Nc1ccccc1OC[C@H](O)CNCCc1ccc(O)cc1 169330928 USNATDLWMLDLIT-QGZVFWFLSA-N 344.411 1.923 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)[C@]2(C)CON=C2c2cccc(Cl)c2)C1 772237 BFXCSGOYHOELHG-WMLDXEAASA-N 349.818 1.818 0 1 EDAF CC(=O)NC1(c2ccccc2)CCN(C(=O)N2CCOCC2)CC1 1344178 RUYMXVCDLIYJHC-UHFFFAOYSA-N 331.416 1.566 0 3 EDAF CN1C(C(=O)Nc2nccs2)=C(O)c2sccc2S1(=O)=O 53247331 MAURGJMKVGWXMC-UHFFFAOYSA-N 343.411 1.704 0 1 EDAF C[C@@H](c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1cccc[n+]1[O-] 27526491 XWRUXXOOKMERED-NSHDSACASA-N 341.410 1.258 0 1 EDAF CCCCNC(=O)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1 29222778 HWLZHYNPBCXQNK-MRXNPFEDSA-N 338.473 1.940 0 1 EDAF O=C(O)CC=CC[C@@H]1[C@@H](O)CC(=O)[C@@H]1CCC(=O)CCC(=O)O 2356527996 QRKPLLLQZJCOLR-XQQFMLRXSA-N 326.345 1.188 0 1 EDAF Cc1c(O)cc(C[C@H](O)C[C@H](O)CCCCCCCO)oc1=O 2356719040 NAFBSCAXPHZFLQ-ZIAGYGMSSA-N 328.405 1.641 0 1 EDAF CC(=O)O[C@]1(CO)CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)COC(=O)[C@@H]21 2356834869 KFGVZDDPPJMMTR-OEUWWYETSA-N 340.372 1.147 0 1 EDAF Cc1cccc(Nc2nc(N[C@H]3CCCNC3)ncc2C(N)=O)c1 72124833 FZMCQVGUQKFBIJ-ZDUSSCGKSA-N 326.404 1.791 0 1 EDAF Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1 72315569 HWQZQGUNPZBXNP-UHFFFAOYSA-N 331.343 1.318 0 1 EDAF Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCC2)CC1 146701506 QNLAVJXTBVYHBB-UHFFFAOYSA-N 328.416 1.628 0 1 EDAF CC[C@@]1(C)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O 96909314 INQDAGQFEFZAFG-MRXNPFEDSA-N 348.380 1.281 0 1 EDAF CC(=O)Nc1cccc2c1O[C@H](CN(C)C(C)=O)[C@H](C)CN(C)C2=O 95661921 DUECHKFPKCDVDJ-BDJLRTHQSA-N 347.415 1.592 0 1 EDAF CCOC(=O)c1c(N)cc(N)n1-n1c(C)nc2ccccc2c1=O 98084365 DAUOJPSLHOGEEY-UHFFFAOYSA-N 327.344 1.159 0 1 EDAF Cn1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(=O)n(C)c1=O 587876752 XREQOAZSYNRFPS-UHFFFAOYSA-N 342.286 0.881 0 1 EDAF O=C(N[C@H]1CCS(=O)(=O)C1)n1nc2cc1Oc1ccc(F)cc1-2 587876101 KXQZWMRJANJSKM-VIFPVBQESA-N 337.332 1.540 0 1 EDAF COC(=O)c1ccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2n1 586926832 QUIQQBBQQQNIDE-UHFFFAOYSA-N 331.353 1.815 0 1 EDAF CCCCCCN(CCCCCC)[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 169330517 ADQHMKJPQWCQDX-ZBRFXRBCSA-N 331.497 1.665 0 1 EDAF CC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2C2CCCCC2)NN1 1857565100 KKSGLYOFBMPLIF-LBPRGKRZSA-N 329.404 1.173 0 1 EDAF O=C1N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H]1Cc1ccc(F)cc1 1857589322 WAGPGBISMYVTMV-HOTGVXAUSA-N 330.334 1.733 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356383181 CJCBGGAXNPMSNO-IDCNUPLLSA-N 345.418 1.745 0 1 EDAF C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O 2356396292 GTWIMVZAWGXOJE-MMAGLWAGSA-N 338.444 1.016 0 1 EDAF C[C@H](Cc1ccc(C=O)cc1)NC[C@H](O)c1ccc(O)c(NCO)c1 103845544 KQYRMZUHUNAFOD-YJYMSZOUSA-N 344.411 1.821 0 1 EDAF CCN(CC)CC(=O)Nn1c(S)nnc1-c1ccc(OC)cc1 103210527 XZKIGIDVERBLSD-UHFFFAOYSA-N 335.433 1.654 0 1 EDAF Cc1ccn2cc(CCNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)nc2c1 22610640 SYIWVWSNCHJTSP-CABCVRRESA-N 327.384 1.968 0 3 EDAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CC2)n1 2356836891 LESCOXSLEMBWCW-XOUADPBQSA-N 332.448 1.720 0 1 EDAF O=S1(=O)N(C[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1 72114648 HTXNJLFLQDPRHG-HNNXBMFYSA-N 345.424 1.878 0 1 EDAF NC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081344 YYHRVDHXLVXQBU-NSHDSACASA-N 343.339 1.408 0 1 EDAF Cn1cc(-c2cnc3nnn(Cc4ccc5ncncc5c4)c3n2)cn1 95554232 GOZJFYPHSFFUKS-UHFFFAOYSA-N 343.354 1.613 0 1 EDAF N[C@@H](Cc1ccc(Br)c(O)c1Br)C(=O)O 238766003 IEZQDKVDSCVLOC-LURJTMIESA-N 338.983 1.872 0 1 EDAF CC(C)(O)[C@H](O)CC(=O)Oc1coc2cc3oc(=O)ccc3cc12 238785432 YZPPVNJYXOEWHU-CQSZACIVSA-N 332.308 1.967 0 1 EDAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 586916857 PCWRQISVEOAQMO-BMLIUANNSA-N 339.355 1.857 0 1 EDAF Cc1cc2c(cc1O)[C@@H](c1cn3c(n1)CCCC3)N[C@H](C(=O)O)C2 963554784 VAHXEIMLZIQWOM-GUYCJALGSA-N 327.384 1.922 0 1 EDAF CN(CC(N)=O)Cc1cccc(-c2ccc(N3CCOCC3)cc2)n1 1772586443 ZFJNITHXRMKKRM-UHFFFAOYSA-N 340.427 1.502 0 1 EDAF C[C@@H](O)c1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1 13472158 OBYRNXCGKYKCDK-GFCCVEGCSA-N 325.372 1.998 0 1 EDAF COc1cc(OC)cc(N(C)Cc2c[nH]c3nc(N)[nH]c(=O)c23)c1 13863055 OCXYEJHNXDBUPU-UHFFFAOYSA-N 329.360 1.487 0 1 EDAF C[C@H]1C[C@@H](C)C(O)=C2C(=O)O[C@@]34C[C@@H](C)[C@H]5O[C@@]23[C@H](C[C@@H]4[C@H]5O)C1=O 169640882 BGHABCOWYJWZFY-GEIIXDIJSA-N 348.395 1.514 0 1 EDAF Cc1nc2cnc(N3CCNCC3)nc2n(Cc2cccs2)c1=O 4238687 ZEDCVKLTPXQIGC-UHFFFAOYSA-N 342.428 1.014 0 1 EDAF CC[C@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O 4248917 OXZZAFVXXKCGJQ-ZETCQYMHSA-N 338.345 1.153 0 3 EDAF O=C(OCc1cn(Cc2ccc(Cl)cc2)nn1)N1CCOCC1 203463098 MWRXVRKHCVEJNE-UHFFFAOYSA-N 336.779 1.949 0 3 EDAF N=c1nc(-c2cccc(F)c2CO)[nH]c(=NCc2ccccc2)[nH]1 1857562517 CJSOCLNMONBVGF-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF CC(=O)NCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1 3649789 MMUQSHSEOFHWGM-UHFFFAOYSA-N 342.399 1.454 0 1 EDAF COC1=C[C@H]2C(=O)c3c(cc(O)c(OC)c3O)O[C@@H]2C(OC)=C1O 2356352388 SCPFFNCDOFSDHX-MDAAJZPYSA-N 336.296 1.626 0 1 EDAF Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C1CC1 27561941 BBYVNRLCDGQARF-VIFPVBQESA-N 346.362 1.415 0 1 EDAF N[C@@](CCc1ccc(Br)cc1)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O 27208440 MCPOEPDXAXNFTE-MISXGVKJSA-N 342.189 1.885 0 1 EDAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N1CCC(C(N)=O)CC1 2356303347 RPXLHXARWRLZRH-SECBINFHSA-N 349.412 1.794 0 1 EDAF O=C(NCc1cccs1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61927008 CPWBOHDFNKEOCL-SDDRHHMPSA-N 340.426 1.318 0 3 EDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)c(F)c21 27524407 ATGJKNVDRATWKW-QMMMGPOBSA-N 335.310 1.616 0 1 EDAF O=C1CC[C@H](NC2=N[C@@H](C3CC3)N=C(c3cccc(Cl)c3)N2)CN1 219560723 ZCFYVQURNAPQPT-ZFWWWQNUSA-N 345.834 1.650 0 1 EDAF CCN(CC)CC(=O)NN1C(=O)c2cccc3cccc(c23)C1=O 31847842 PZLJCNIYDRNXTI-UHFFFAOYSA-N 325.368 1.809 0 1 EDAF CC(=O)c1cn(CC(=O)N2CCC[C@](O)(CO)C2)c2ccccc12 72161661 WQSONLAVPHDINL-GOSISDBHSA-N 330.384 1.190 0 1 EDAF COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(C=O)cc2OC)ccc1O 14455065 BRWKQWFEHBAUSN-QZTJIDSGSA-N 348.351 1.695 0 1 EDAF biogenic Cn1ccc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1 143496236 RIKOMENGFKMLDR-UHFFFAOYSA-N 345.366 1.977 0 1 EDAF Cc1ccc(CN2C[C@H](O)CN(C(=O)OCC(C)C)CC2=O)cc1 299867091 PVMAVYPYUOEVMK-INIZCTEOSA-N 334.416 1.793 0 1 EDAF CC[C@H](O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586901164 QIMXVMZUDSHNPD-ZDUSSCGKSA-N 325.390 1.027 0 1 EDAF O[C@](Cn1cncn1)(Cn1cc(C2CC2)nn1)c1ccc(F)cc1F 1857561786 MEBXJRIUFSGWEJ-INIZCTEOSA-N 346.341 1.613 0 1 EDAF O=C(O)C[C@@H](c1ccco1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1857632225 XZOMMULEAGQNTL-NSHDSACASA-N 329.264 1.790 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O 2356287438 IZDILAHNFPUJST-IPYPFGDCSA-N 348.434 1.835 0 1 EDAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12 26502357 VGRZYXLVWWCRRJ-WCQYABFASA-N 343.401 1.075 0 1 EDAF COC1(OC)CCC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)CC1 115590013 ZCBYBXRTTQDNBP-UHFFFAOYSA-N 336.340 1.955 0 1 EDAF CC(C)=CCOc1ccc(C[C@@H]2C(=O)N(C)C(=O)C(=O)N2C)cc1 2356805798 ZXSMKBNYRITJGY-OAHLLOKOSA-N 330.384 1.400 0 1 EDAF CC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCO[C@H]1O 35930316 FXPSNKCZSFCFHN-KCQAQPDRSA-N 337.445 1.221 0 1 EDAF CCCNC(=O)c1nnc2n1CCN(C(=O)c1cccc(C)c1C)C2 74376076 KKKHYONOMYMIAZ-UHFFFAOYSA-N 341.415 1.691 0 3 EDAF CC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](C)CN2 82212646 VTMWNULVHXYBFV-SECBINFHSA-N 332.335 1.142 0 1 EDAF O=C([C@H]1CSCN1)N1CC2(CCNCC2)c2cc(Cl)ccc21 299843590 UQPXWBDXIVDGDC-CYBMUJFWSA-N 337.876 1.970 0 1 EDAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncn3)c2)c1 653895438 LGLJXVBXVSEOEC-UHFFFAOYSA-N 349.350 1.802 0 1 EDAF CCCc1c(O)ccc2c1O[C@@]1(C=C(CN)N(C)CC1=O)CC2=O 587475158 JSVJSCFTUJVGED-SFHVURJKSA-N 330.384 1.406 0 1 EDAF N[C@H](N=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930959 WYWRLTWYRQMPPY-CQSZACIVSA-N 345.384 1.742 0 1 EDAF O=C(O)CN1N=C[C@@]2(NCCc3nc4ccccn4c32)c2ccccc21 962982739 JUSSVFVBRMWPHJ-LJQANCHMSA-N 347.378 1.614 0 1 EDAF O[C@@H]1[C@H](Cn2cc(C3CC3)nn2)C[C@H](NCc2ccc(F)cc2)[C@H]1O 2356355645 HENBMCYLBONCNT-OXXUSNJHSA-N 346.406 1.195 0 1 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@H]1C(=O)NCC1CC1 2356295744 XTWRFQOVWDVNPW-RDJZCZTQSA-N 345.443 1.473 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H](NCC5CC5)CO[C@H]43)nn2)nc1 2356876137 ZHULETCZXVNESV-HZMVEIRTSA-N 327.388 1.047 0 1 EDAF COCCn1ccnc1CN1CCc2[nH]cnc2[C@H]1c1ccccn1 67447301 SBTABYGXAZUDFV-GOSISDBHSA-N 338.415 1.795 0 1 EDAF CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NC)n2n1 40914511 RNWKNVWAMAGDSM-UHFFFAOYSA-N 339.359 1.292 0 1 EDAF COc1cc(N2CC[C@H]3O[C@H](C(=O)NC4CCCC4)CC[C@H]32)ncn1 96186964 QGHOPAAZAFZRJT-KFWWJZLASA-N 346.431 1.670 0 1 EDAF O=S1(=O)N=C(NC23CCC(O)(CC2)CC3)O[C@H]2CCCC[C@H]21 96273946 KLWQGXGARVFZED-CZWNDGCPSA-N 328.434 1.441 0 1 EDAF CCc1nc(CN(C)[C@@H]2CCN(Cc3nnc(C4CCC4)o3)C2)no1 95402332 SRKHAJKBXLGYJG-CYBMUJFWSA-N 346.435 1.989 0 1 EDAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@](O)(Cc1ccc(O)cc1)CO2 96923437 TUXGIPNQUYTUBE-SFHVURJKSA-N 330.336 1.969 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccc(Br)nc2[nH]1 587260202 SPTPPSBEPSNRJM-LURJTMIESA-N 327.186 1.169 0 1 EDAF O=C(O)C[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O 14643222 FCSOHSUDNFXNPU-ZTFRIQLXSA-N 332.308 1.856 0 1 EDAF biogenic O=C1C2=N[C@@H]3C[C@@]45C[C@H]([C@H](O)C=C4S3)[N+]3=C(c4c(c[nH]c41)CC3)[C@@H]25 169723198 BTVQWNTYNLEIKA-CPVKMMKVSA-O 338.412 1.120 0 1 EDAF Cc1[nH]nc(O)c1[C@H](c1ccc(Cl)cc1)C1C(=O)NC(=O)NC1=O 1857633174 AAIBGVYXZVQDQE-JTQLQIEISA-N 348.746 1.191 0 1 EDAF CC[C@H](C)NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 6839518 XKOPSVNGLPQVLS-JTQLQIEISA-N 333.413 1.903 0 1 EDAF COC(=O)C/C=C\[C@@H](C)[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 7998310 YLSCUAOVAFPKBV-OTUPLLGVSA-N 340.372 1.560 0 1 EDAF CN(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177526 POMJOGCHVYMMPX-QLFBSQMISA-N 342.399 1.173 0 1 EDAF CCOC(=O)N1CCN(C(=S)NN[C@H](C)c2ccccn2)CC1 27304222 WJHIUGHWDMULIN-GFCCVEGCSA-N 337.449 1.296 0 1 EDAF CSc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2c(=O)n1C 222454200 DRAKVWYEJUJMPG-UHFFFAOYSA-N 340.408 1.936 0 1 EDAF COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3C[C@H]4c5ccccc5N[C@@H]4[C@@H]3C[C@@H]21 40514635 CTDOYKBHHNATAI-LMYJXFHDSA-N 342.439 1.829 0 1 EDAF CC(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95907232 LKTMDJSROCOVAF-JYJNAYRXSA-N 326.437 1.118 0 1 EDAF COc1cc(O[C@H](CO)[C@H](O)c2ccc(O)c(OC)c2)ccc1O 238731420 ZLDWFGIDAFLUQV-IAGOWNOFSA-N 336.340 1.588 0 1 EDAF CCN(CC)C(=O)[C@@H]1S[C@@H]2N[C@H](c3ccccn3)NC(=O)[C@H]2[C@@H]1C 618013141 BSEMDIDYLHSGMG-NEJBZPKRSA-N 348.472 1.362 0 1 EDAF Cn1cccc1C(=O)N1CCO[C@H]2CN(Cc3nccs3)C[C@@H]2C1 299842067 CKBWMAWZCAAGGB-HIFRSBDPSA-N 346.456 1.455 0 1 EDAF CC(C)CCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473131926 QAARTSSBRCBLGD-UHFFFAOYSA-N 342.160 1.690 0 1 EDAF CN1CCCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1 653861127 HGJBVORBUODLFB-UHFFFAOYSA-N 342.443 1.639 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(C(=O)O)cccc3[nH]2)n(C)c1 586947045 JLJGYRXKQJTGRB-UHFFFAOYSA-N 334.357 1.175 0 1 EDAF CC(=O)N[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)c1ccc(C)cc1 587217719 YPMHLSVHCOQBBH-NSHDSACASA-N 327.344 1.492 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc4c(cc3[nH]2)OCO4)c1 586936589 SCPPGXHFNJARHF-UHFFFAOYSA-N 348.384 1.973 0 1 EDAF COc1cc(C)c(N)c(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587250520 XWPBKPFHJBOMCQ-UHFFFAOYSA-N 332.385 1.777 0 1 EDAF C[C@@H]1CN(C)C(=O)C[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963231331 MBNCACZCHMVWAJ-XNPNBVRTSA-N 339.395 1.527 0 1 EDAF CC(=O)c1cc(C)c(O)c(CC2=C(O)[C@H](CC(=O)O)OC2=O)c1O 199098650 UUIXAUNVUMHZTJ-NSHDSACASA-N 336.296 1.364 0 1 EDAF C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)[C@H](O)[C@@H]1O 13676850 WHQHEGGDORRIOJ-KRQFVHPKSA-N 326.356 1.320 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@H](Cn2c(C=O)cc3ccccc32)NC1=O 1857575466 DECDYFWWSDHKFS-GJZGRUSLSA-N 327.384 1.483 0 1 EDAF Cc1ccn2nc(S(=O)(=O)Nc3cccc4cnccc34)nc2n1 103284443 CKOYEFOPESOSBV-UHFFFAOYSA-N 340.368 1.782 0 1 EDAF CN(Cc1ccccn1)C[C@H](O)COc1ccc2[nH]c(=O)ccc2c1 27180927 VOQABFCESPSLIL-INIZCTEOSA-N 339.395 1.795 0 1 EDAF N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)O 34191747 CZBXMSVQJQIYRS-BZSNNMDCSA-N 328.412 1.203 0 1 EDAF in-vitro COc1ccc(CCN[C@H](O)Cc2ccc(O)c(NC=O)c2)cc1 72190145 MTVDSHHODSCEPI-GOSISDBHSA-N 330.384 1.662 0 1 EDAF investigational CCCN1C(=O)[C@H]2[C@@H](CCN2C(C)=O)N(Cc2cccs2)C1=O 25410109 CFMVLMSMOGBRMN-ZIAGYGMSSA-N 335.429 1.912 0 1 EDAF biogenic C[C@@H](O)CC(=O)O[C@H]1C=C[C@@]23CCNCc4ccc(O)c(c42)O[C@H]3C1 238749308 TYKZEEVHXFAXJZ-UTKHUVCWSA-N 345.395 1.527 0 1 EDAF CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)NC3CCCC3)nc12 95590500 KHSJTGAYKMCYEO-UHFFFAOYSA-N 349.412 1.984 0 1 EDAF CN(C)CCN1CCO[C@H]2CN(C(=O)c3cccs3)CC[C@@H]2C1 299842368 NQPPXFRFKSXLNG-CABCVRRESA-N 337.489 1.473 0 1 EDAF C[C@H]1CC(=O)N([C@@H](C)C(=O)N2CCN(c3cccc(F)c3)CC2)C1=O 653780430 ANXXTGNQYVZWFD-STQMWFEESA-N 347.390 1.258 0 1 EDAF COC(=O)c1cccc(-c2nc3nc(O)nc(O)c3cc2C)c1O 587559735 MOKDAAGVPSFASP-UHFFFAOYSA-N 327.296 1.904 0 1 EDAF N[C@H](Cc1cscn1)c1nc2nc(Br)c[nH]c-2n1 587028255 NXQHTTHZDGZTQM-ZCFIWIBFSA-N 325.195 1.766 0 1 EDAF CN1CCc2cn(C)nc2[C@]12c1cccn1C[C@@H]2[C@@H](O)c1ccncc1 963953694 CJZBRGZDEWJKOZ-KPFFTGBYSA-N 349.438 1.712 0 1 EDAF CCCc1nn(C)c2c1N[C@]1(NC2=O)C(=O)N(CC)c2ccccc21 1772604269 OHRFRZQMDQQKBU-GOSISDBHSA-N 339.399 1.747 0 1 EDAF CC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(N(C)C)cc1 19535078 ZWIFWWZXULZSPI-INDMIFKZSA-N 331.412 1.970 0 1 EDAF CO[C@H](C)C(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 169698990 RAXMIPQLYQKWTP-FZKQIMNGSA-N 343.431 1.954 0 1 EDAF Cc1nc2ncnn2c(O)c1CCOC(=O)c1c(F)cccc1F 101815283 MKPDCHGZICKQCA-UHFFFAOYSA-N 334.282 1.816 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CC(F)(F)C4)nn3C)nc12 210580198 UUWDIBABLWGUET-UHFFFAOYSA-N 348.361 1.110 0 1 EDAF COCCNCc1nc(C(=O)N2CCN(C(C)C)CC2)cs1 35812540 UDTKKXJBAUFIGP-UHFFFAOYSA-N 326.466 1.045 0 1 EDAF Cc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1 72125175 BWYGQPPOOUSMRI-ZDUSSCGKSA-N 326.404 1.791 0 1 EDAF CC(=O)O[C@@H]1[C@H](O)C=C2CCN3Cc4cc5c(cc4[C@@H]1[C@H]23)OCO5 14583849 BIGUPJIJZYZJMV-NKGKWGDASA-N 329.352 1.319 0 1 EDAF biogenic C[C@@H](c1ccc(C(=O)n2cccn2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 84581775 NLMHFUCMGKDHQU-RCBQFDQVSA-N 344.390 1.573 0 1 EDAF O=C(O)CNC(=O)c1nc(Cl)cc2c1ncn2-c1ccccc1 40981311 QDJJTRKXFXQFPP-UHFFFAOYSA-N 330.731 1.888 0 1 EDAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1OC 221701544 VPXSHTBKDURLGN-IAGOWNOFSA-N 332.308 1.792 0 1 EDAF CCC(=O)NC[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCC1 95895849 USKATFAIQYPQIB-LZLYRXPVSA-N 330.428 1.668 0 1 EDAF COc1ccc(OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 141632140 QJQUZGMFGHOPSH-UDVXPWBQSA-N 341.363 1.798 0 1 EDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C(N)=O 254133079 KNJVSCVZXDFUKO-SYQHCUMBSA-N 332.356 1.317 0 1 EDAF C[C@H](O)C[C@H]1C[C@@H]2N3COC[C@@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21 299822348 IEZFIXTXFGQQGQ-BIFIWDFESA-N 342.439 1.738 0 1 EDAF COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2c(C(=O)O)cccc12 587639324 RMFJPKBVDKSZBI-UHFFFAOYSA-N 341.323 1.931 0 1 EDAF Nc1ccnc2[nH]c(-c3nccnc3I)nc12 587186750 RUCGRCHQBHCHMO-UHFFFAOYSA-N 338.112 1.602 0 1 EDAF CCOC(=O)[C@]1([C@@H]2COCCC2=O)NCCc2cc(C)c(F)cc21 962378563 SVRGREDPCJFMSL-KDOFPFPSSA-N 335.375 1.644 0 1 EDAF CN(C)C(=S)SC(=S)N1CCN(C(=O)c2ccco2)CC1 1857747333 GYOBFQBEUFHUNF-UHFFFAOYSA-N 343.499 1.902 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4C[C@H]3CN4C)cc21 13650282 FDTFTAPRLVHJQS-QWRGUYRKSA-N 345.374 1.751 0 1 EDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccc3)[C@H]2SC1 13740787 VGEKZJBJPIFSJW-VXXVJXPCSA-N 345.376 1.887 0 1 EDAF Cc1sc2nc3c(C(=O)N4CCOCC4)cccn3c(=O)c2c1C 248499 NAFKMSSSNYIPJJ-UHFFFAOYSA-N 343.408 1.998 0 1 EDAF Cn1c(Cc2ccccc2)nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S 4525153 RMXWOMMYDCSPHF-ZLDLUXBVSA-N 331.397 1.797 0 1 EDAF CC1(C)Oc2ccc(C(N)=S)cc2[C@@H](Oc2cc[nH]c(=O)c2)[C@@H]1O 26670382 GKXZITARLRLHLZ-CABCVRRESA-N 346.408 1.661 0 1 EDAF O=C(O)C[C@H](c1cnc[nH]1)N(CCc1cccs1)Cc1nc[nH]n1 28337237 PITZPBHPWJXODK-CYBMUJFWSA-N 346.416 1.850 0 1 EDAF COC[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCSCC1 29569232 KJAMPOHXVWMDGA-LBPRGKRZSA-N 341.429 1.673 0 1 EDAF Nc1nc2c(cc1Cl)nc(C(F)(F)F)n2CCC(CO)CO 27745015 BURBBSHNDPOMJT-UHFFFAOYSA-N 338.717 1.677 0 1 EDAF NC(=S)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1 73163289 VSBSPRRKYPIGTQ-UHFFFAOYSA-N 340.836 1.103 0 1 EDAF c1ccc(-c2ccc3nnc(Cn4nnc5cnccc54)n3n2)cc1 43178436 WXTVOYOOKUROCO-UHFFFAOYSA-N 328.339 1.979 0 1 EDAF CC(C)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](C)CN2 82212131 NATKYVSFZZXJQB-GFCCVEGCSA-N 329.404 1.508 0 1 EDAF COc1ccc(C[C@]2(O)COc3cc(O)cc(O)c3C2=O)cc1O 231401790 WTIBULSVMJZVIB-KRWDZBQOSA-N 332.308 1.361 0 1 EDAF C[C@@H]1CCCC[C@@H]1N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576591 KNZXMWRZRFSPAI-NEPJUHHUSA-N 331.420 1.223 0 1 EDAF CCN1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797040 YPNLXOUGQFNUKR-GZBFAFLISA-N 339.233 1.440 0 1 EDAF CC(C)(CCS(=O)(=O)CCCC[C@@H](O)CO)N(Cl)Cl 96933035 YAQZSIZPDCPDHQ-SNVBAGLBSA-N 336.281 1.703 0 1 EDAF C[C@H]1CCCC[C@H]1N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576600 PUQSWEUKBZISOF-QWHCGFSZSA-N 345.447 1.613 0 1 EDAF CN1CCC[C@]1(CCCc1cccnc1)C(=O)NCc1nccn1C 299850361 BBJYKJUNZTXQEL-LJQANCHMSA-N 341.459 1.919 0 1 EDAF O=S(=O)(c1ccc2nc(CC3OCCO3)[nH]c2c1)C(F)(F)F 586908155 MEKYZQLFFYVGAR-UHFFFAOYSA-N 336.291 1.772 0 1 EDAF COc1nccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c12 586951695 VDFCFASBZNOULU-UHFFFAOYSA-N 339.402 1.770 0 1 EDAF CC1(C)OC(=O)C(c2nc3ccc(CN4CCOCC4)cc3[nH]2)=C1N 587255209 IRYWOIUDZLACCB-UHFFFAOYSA-N 342.399 1.400 0 1 EDAF COc1cccnc1CNC(=O)c1nc(N)nc2c(OC)cccc12 1772599173 GZDCMHGJKCFMFF-UHFFFAOYSA-N 339.355 1.554 0 1 EDAF O[C@H]1C[C@@]2(n3cnc4c(NCC5CC5)nc(Cl)nc43)C[C@H]2[C@H]1O 1772630466 VDWGKCZTRLYCCA-WKGDZTOBSA-N 335.795 1.142 0 1 EDAF O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)[C@@H]1CCCO1 12079731 MPFGZRZYFNXGKP-ZFWWWQNUSA-N 325.368 1.742 0 1 EDAF COC(=O)c1ccccc1CCCn1cnc2c1NC=NC[C@H]2O 13807694 IFIJCEVSKXEKOU-CQSZACIVSA-N 328.372 1.790 0 1 EDAF COCCN(Cc1ccc(F)cc1Cl)C(=O)[C@@H]1CCC(=O)NN1 207886754 POHLWCGMARHMCH-ZDUSSCGKSA-N 343.786 1.237 0 1 EDAF CCOC(=O)c1cn(CC)c2c(cc(OC)c3nn(C)nc32)c1=O 1857615511 SZRJHLSRNKRAIM-UHFFFAOYSA-N 330.344 1.488 0 1 EDAF O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1ccco1 428430 HGZWRSORPFYVOJ-UHFFFAOYSA-N 331.347 1.973 0 3 EDAF C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@@]2(C)[C@H]13 2356332810 JQEZXXRPUSQBOK-CLZDQYGCSA-N 334.368 1.210 0 1 EDAF COCCn1c(=O)cnc2cnc(Nc3cccc(OC)c3)nc21 4238783 VNIFGPODEKABQZ-UHFFFAOYSA-N 327.344 1.585 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3Cl)[C@@H]2O)c1 2356297349 RXLPYBOFPHTMTA-XAJHFOFHSA-N 349.818 1.660 0 1 EDAF CCC(=O)NC[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 29126949 VMRGSHCYBYLKPI-LBPRGKRZSA-N 328.409 1.753 0 1 EDAF C[C@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O 28755887 JFRPFZJSSBSVOO-CFVMTHIKSA-N 349.383 1.553 0 1 EDAF C[C@H]1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O 61921381 DUVSKMQVHZJLJB-SSDOTTSWSA-N 328.278 1.863 0 3 EDAF Cc1c(CCC(=O)N2CCC[C@@H]2C(=O)O)c(=O)oc2cc(O)ccc12 3863611 HEZNZLCZYGXVBX-CQSZACIVSA-N 345.351 1.815 0 1 EDAF biogenic CNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1 73197599 MDENCTREVLUWAN-KAMYIIQDSA-N 335.367 1.232 0 1 EDAF CCOC(=O)c1cnn2c1[nH][n+](=O)c1ccc(OC(F)F)cc12 377839382 NMKSIOLHIVDPCY-UHFFFAOYSA-O 325.251 1.508 0 1 EDAF COC(=O)Nc1ccc(-c2nc3cc(C(=O)OC)ncc3[nH]2)cn1 587244308 CNDFBWOTODLQCW-UHFFFAOYSA-N 327.300 1.985 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)ccc3[nH]2)c1 586929769 JGVDFFMYOUEECC-UHFFFAOYSA-N 341.190 1.968 0 1 EDAF Cc1cc(C)c(S(N)(=O)=O)cc1-c1ccc2c(O)nc(O)nc2n1 587562695 IWAZSFVLMPYBPW-UHFFFAOYSA-N 346.368 1.367 0 1 EDAF O=C(NCC(=O)n1ncc2ccc(Cl)cc2c1=O)c1cccnc1 587652497 SULYJGSZEUEVJB-UHFFFAOYSA-N 342.742 1.515 0 1 EDAF COC(=O)[C@H]1C[C@]2(CCO1)NCCc1ccc(C(=O)N(C)C)cc12 962923750 JTHAZRRVIMOJLQ-QAPCUYQASA-N 332.400 1.081 0 1 EDAF CCc1cc(NCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5887154 CUDISGJLJSQWHE-UHFFFAOYSA-N 325.368 1.954 0 1 EDAF C/C=C(/CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 13529743 GOENJWUGVSLZDQ-VWZNVZDASA-N 335.400 1.361 0 1 EDAF CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1 1857559992 XTTIHPZLEXNANF-UHFFFAOYSA-N 331.440 1.443 0 1 EDAF O=C(COC(=O)[C@@H]1CCC(=O)N1)Nc1ccccc1OC(F)F 3244881 HZARHYVQCFRNOK-VIFPVBQESA-N 328.271 1.048 0 3 EDAF C[C@@H]1C=C[C@@H]2[C@H](O)CCC[C@H]2[C@@H]1c1cc(NCCO)c(C=O)c(=O)o1 2356451812 RNNBHSZAAMKUBX-HTGQRWPBSA-N 347.411 1.923 0 1 EDAF O=C1NC(=O)[C@@H]2[C@@H]3C=C([C@](O)(c4ccccc4)c4ccccn4)[C@H](C3)[C@H]12 100067510 HJKICPDOSDEUDV-SUZQLGEYSA-N 346.386 1.782 0 1 EDAF CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1cccc2c1no[n+]2[O-] 29221380 GLFAUFRWMLFWIN-YGRGUWMTSA-N 346.299 1.944 0 1 EDAF CCO[C@]1(C)C(=O)O[C@H](c2cc3ccc(=O)oc3cc2OC)[C@@H]1O 2356657538 JOCHJZUZKNPDMI-VYDXJSESSA-N 334.324 1.556 0 1 EDAF CCc1nc(C(=O)N[C@H](C(=O)OCCN(C)C)C(C)C)cs1 82070352 ALAKLFHLPLISCW-ZDUSSCGKSA-N 327.450 1.565 0 1 EDAF CN1CCN(C[C@@H](O)CNC(=O)Nc2ccc(Cl)cc2)CC1 45168135 YSEJMHONUKDUNQ-AWEZNQCLSA-N 326.828 1.070 0 1 EDAF Cc1cnc(Nc2cnn(C)c2)nc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2 84690602 FXKGUMKUGJEBFI-UVLXDEKHSA-N 339.403 1.350 0 1 EDAF CC(=O)O[C@@H]1[C@@H](O)[C@@](O)([C@](C)(O)CCC=C(C)C)CC[C@@]1(C)O 95914243 HUHFSXQUPUXLLB-WRQOLXDDSA-N 330.421 1.052 0 1 EDAF biogenic,in-vitro CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@@H](Cc1ccccc1)C(=O)N2 143140806 JHOGCKICQOYEMB-FZMZJTMJSA-N 340.383 1.570 0 1 EDAF O=S(=O)(NC[C@@H]1N[C@@H](CO)[C@H]1c1ccccc1)c1ccccc1 95895572 YYXBLVOFVHCWHJ-ULQDDVLXSA-N 332.425 1.081 0 1 EDAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13C(=CC[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O 299829804 IASDRLRGJUIZOE-MNSCTPAVSA-N 344.407 1.892 0 1 EDAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O 587440597 PBLOHOBURUFJSO-LLEFOCJHSA-N 329.352 1.264 0 1 EDAF COc1cc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2cn1 586945450 FCMNFLGGHKELDZ-UHFFFAOYSA-N 336.373 1.584 0 1 EDAF COc1nccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c12 586949350 UMPZNJCQXLSKQN-UHFFFAOYSA-N 332.385 1.929 0 1 EDAF O=C(Cc1ccccc1)NCCNC[C@H](O)COc1ccc(O)cc1 26944203 CLGICYOFYFQAHC-KRWDZBQOSA-N 344.411 1.080 0 1 EDAF CCCCNC(=O)CN1C(=O)[C@H]2CCCN2c2ncc(Cl)cc21 20465185 LJXJATWGIBXSHK-GFCCVEGCSA-N 336.823 1.967 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccccc3F)nc2n1 21178387 ZTWKJOXBEDTNBM-UHFFFAOYSA-N 331.307 1.297 0 1 EDAF COc1ccc(C2(c3ccc(OC)cc3)NC(=S)NC2=O)cc1 27989561 YQGZHZTZRRYPJE-UHFFFAOYSA-N 328.393 1.952 0 1 EDAF CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@H](C(C)C)C(=O)C[C@H](C)[C@]23O)C1=O 14821127 BGNXBPPAQJJLSA-LMUXDAPWSA-N 348.439 1.414 0 1 EDAF biogenic Cc1c(O)c(=O)ccn1CCC(=O)Nc1cc2ccccc2oc1=O 1911574540 BKFKNODRLZFETP-UHFFFAOYSA-N 340.335 1.998 0 1 EDAF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 87723429 QSMMSROGHQAUSB-BKLVVLCVSA-N 329.396 1.993 0 1 EDAF CNC(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221409139 SBOVJXGHZXYNHJ-UHFFFAOYSA-N 325.372 1.263 0 1 EDAF COCCN1C(=O)CC[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 199396903 RKZVYXARWNNEII-KRWDZBQOSA-N 334.372 1.424 0 3 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@@H]1CC[C@H](O)C1 141478598 WABUQQQULOUBHM-MNOVXSKESA-N 326.360 1.158 0 1 EDAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C)CC1 95599264 XNSLHBUWFHCUBM-CQSZACIVSA-N 344.419 1.132 0 3 EDAF COc1ccc(-c2ccc([C@H]3[C@H]4CNCC(=O)N4[C@H]3CO)cc2)cc1 95797836 OJNBYUMUJVWBBH-HBFSDRIKSA-N 338.407 1.621 0 1 EDAF N[C@@H](C[C@@H]1C/C(=N\[C@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O 263620929 QDTWKLJWNHRCPJ-UCFYGNFKSA-N 328.368 1.816 0 1 EDAF in-vitro CCCCC[C@H](O)[C@@H](CCO)NCCCC[C@H](NC(C)=O)C(=O)O 535384620 BKUOTYXIHKVDJX-PMPSAXMXSA-N 346.468 1.028 0 1 EDAF in-vitro CCOC(=O)[C@@H]1CN(C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434586 BBEYVOYZUFKQIZ-TYILLQQXSA-N 345.395 1.696 0 1 EDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nncc(O)n1 587868458 LRWUEOHEAQBXLN-UHFFFAOYSA-N 338.249 1.852 0 1 EDAF COC(=O)c1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cn1 587229012 XXWGZIIFDMDXHT-UHFFFAOYSA-N 338.367 1.646 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ncc[nH]c-3n2)cc1 586927811 XSQFAQVGZKZRDF-UHFFFAOYSA-N 330.369 1.524 0 1 EDAF Cc1csc([C@](O)(Cc2nc3c[nH]c(=N)[nH]c-3n2)C(F)(F)F)n1 587095210 YZXBRXYBTSZEKA-LLVKDONJSA-N 344.322 1.475 0 1 EDAF OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1 12405899 XVBOQLHAWOTAKR-HWWQOWPSSA-N 333.392 1.212 0 1 EDAF C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1 19331258 LPSXGZAUAOMRNU-FZKQIMNGSA-N 330.432 1.092 0 1 EDAF in-vivo Cc1ccc(N2C[C@H](NS(=O)(=O)c3cccnc3)CC2=O)cc1 4303422 OHROCIMHVSPNJJ-CYBMUJFWSA-N 331.397 1.474 0 3 EDAF O=C1C=C[C@H](C(=O)NC[C@H]2CC[C@@H](COc3ccccc3)CC2)NN1 101128137 CCHUVJZMVLNTJT-BFYDXBDKSA-N 343.427 1.547 0 1 EDAF O=c1nc(N2CCOCC2)oc2cc(OCc3ccncc3)ccc12 64447889 PIDKCJXNOJNYNJ-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF OCCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1 64549760 QRZMMAICFXOWNV-UJHHCITNSA-N 337.533 1.623 0 1 EDAF CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(C)cc1 61926239 JACCUXLYZGJMPE-MRXNPFEDSA-N 338.429 1.591 0 3 EDAF C[C@H](NC(=O)[C@H](N)Cc1ccc(Cc2ccccc2)cc1)C(=O)O 27644411 FFJSQFANSHIKSJ-SUMWQHHRSA-N 326.396 1.737 0 1 EDAF O=C(N[C@@H]1CN(Cc2ccccn2)CCC[C@@H]1O)c1ccc(O)cc1 2356865995 WDOFXLLPEDOFMW-MSOLQXFVSA-N 341.411 1.543 0 1 EDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc(N)cc1 73196748 JXZKUKNAQZGWKV-INIZCTEOSA-N 333.413 1.428 0 1 EDAF c1cncc(CN2CCC[C@H](Nc3ncnc4c3CCNCC4)C2)c1 72420149 JQBRHAMPKCYUCI-INIZCTEOSA-N 338.459 1.636 0 1 EDAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CO)c2F)cn1 224564011 SXWWUPCDDLMUKC-NSHDSACASA-N 333.363 1.864 0 1 EDAF C[C@@H]1C(=O)[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O 238749191 DSCQWAVDBJUPRW-CVHFSXSTSA-N 348.439 1.835 0 1 EDAF O=C1[C@H]2CCN(Cc3ccoc3)C[C@@H]2OCCN1Cc1cccnc1 299842134 DPRGXFVPQVWRQI-ROUUACIJSA-N 341.411 1.924 0 1 EDAF CONc1cc(-c2ccc(C)cc2)oc(=O)c1C(=O)NCCCO 473157264 UVUCJZVLEZZLOJ-UHFFFAOYSA-N 332.356 1.701 0 1 EDAF Cc1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1S(N)(=O)=O 473133131 XYQZIYUVBIVLDY-UHFFFAOYSA-N 335.385 1.533 0 1 EDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586963251 YYNSXOFBIZHHKI-GSVOUGTGSA-N 338.784 1.302 0 1 EDAF COC(=O)c1ccnc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12 586929558 FIWPCFVTQBQBFZ-UHFFFAOYSA-N 346.368 1.200 0 1 EDAF COC(=O)c1ccnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12 587128940 URXCYFUHELCKPO-UHFFFAOYSA-N 345.269 1.787 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc(Br)ncc2[nH]1 587260188 SIYVRRXPLGTWPX-LURJTMIESA-N 327.186 1.169 0 1 EDAF COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3n2)c1 5853701 KWOLNABVXFXBBU-UHFFFAOYSA-N 327.348 1.214 0 1 EDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21 13325245 CCBNOSMFTUQQLZ-ZMDBBBMDSA-N 348.395 1.138 0 1 EDAF biogenic CC(C)C[C@H](N)C(=O)NCc1ccc(-c2c[nH]cc(C(=O)O)c2=N)o1 1857617324 ZPKFPPYXXCHCIM-ZDUSSCGKSA-N 346.387 1.442 0 1 EDAF COC(=O)C[C@@]1(O)c2nc(C)cc3cc(O)cc(c23)O[C@@]1(C)OC 2356457925 FEYMLRHRUOYXEI-IAGOWNOFSA-N 333.340 1.755 0 1 EDAF COc1ccc(OC)c(NC[C@H]2CCc3nc(N)nc(N)c3C2)c1 3814886 FKNBNLOFINZYOK-JTQLQIEISA-N 329.404 1.875 0 1 EDAF C[C@@H](NC(=O)CC/N=c1/c(N2CCCC2)c(O)c1=O)c1ccccc1 103535143 CKFJNSMEADXNKE-SFKFPXOQSA-N 341.411 1.396 0 1 EDAF CCO[C@]1(C)C(=O)O[C@@H](c2cc3ccc(=O)oc3cc2OC)[C@@H]1O 2356657539 JOCHJZUZKNPDMI-ZOBUZTSGSA-N 334.324 1.556 0 1 EDAF CC(C)CN[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356866087 VLXNNLUKHGQMGD-MUIFIZLQSA-N 344.415 1.929 0 1 EDAF O=C(O)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N1CCOCC1 64526380 WBRSHUABXSLYNU-UHFFFAOYSA-N 335.747 1.901 0 1 EDAF Cc1cccc(-c2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1 34007388 NCGITCMKOZTTKR-FQBWVUSXSA-N 330.380 1.177 0 1 EDAF C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 39383830 WWTBCFMMTAJQMS-IUCAKERBSA-N 348.330 1.363 0 1 EDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCO)nc1 199942556 MTGCRTHRCBULGR-UHFFFAOYSA-N 339.421 1.027 0 1 EDAF O[C@@](CNCc1ccncc1)(Cn1cncn1)c1ccc(F)cc1F 40391216 IOYUJOQXGIHYAW-KRWDZBQOSA-N 345.353 1.629 0 1 EDAF C[C@H]1C(=O)[C@@]23CC[C@H]4[C@]5(OC(=O)[C@]4(C)CC[C@@H]5O)[C@@]2(C)CC[C@]1(O)C3 95919180 VRLSVXVVIDFQKV-UCGUWYOBSA-N 348.439 1.980 0 1 EDAF biogenic,in-vitro CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccc(Cl)cc12 473155121 PBBYAFQMXOTZKB-VXGBXAGGSA-N 337.759 1.902 0 1 EDAF CCS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587562595 HCTUWNBCOFRBGN-UHFFFAOYSA-N 331.353 1.897 0 1 EDAF COc1cc2c3c(c1)O[C@@](C)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O 587456216 TVYVZFXVMMZFQX-XTZNXHDOSA-N 346.335 1.654 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3c(Cl)ncnc3[nH]2)CC1 586951935 CBLOAMDAIYUVRR-UHFFFAOYSA-N 343.840 1.926 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3c(Br)ccnc3[nH]2)[C@H]1C(=O)O 587970575 KPNVKSSABMJKEB-STNDOWJSSA-N 326.106 1.219 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H]2c3cc4c(O)nc(O)nc4nc3[C@H]2C1 587558933 VGRACSUSDHTLGJ-ZJUUUORDSA-N 330.344 1.868 0 1 EDAF NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 5839050 NBKDQESIWDNDOT-UHFFFAOYSA-N 342.446 1.340 0 1 EDAF in-vitro CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOC[C@@H]2CO3)cc1 1857546387 UXRZSRNCKJGZNH-CYBMUJFWSA-N 341.371 1.493 0 1 EDAF CNC(=O)c1n[nH]c(C)c1-c1cc(NC(=O)OC)c2cn[nH]c2c1 1857751276 JOEMBRVFKJMIPH-UHFFFAOYSA-N 328.332 1.799 0 1 EDAF CN1C(=O)C(NCCCCO)=C(c2cn(C)c3ccccc23)C1=O 1857771270 UAVWWBNBNJQYOA-UHFFFAOYSA-N 327.384 1.250 0 1 EDAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCS(N)(=O)=O 1492787 RBIOHUQDHQKBQM-UHFFFAOYSA-N 341.336 1.369 0 1 EDAF CCn1c(=O)n(CC(=O)N2CCC(C)CC2)c(=O)c2ccccc21 2923210 DEZLOFUYSOMMFW-UHFFFAOYSA-N 329.400 1.442 0 3 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C(C)=O 100645247 OHUOYIUXXBLSTC-LVQVYYBASA-N 331.368 1.784 0 1 EDAF CC(C)(C)n1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21 103284743 YWGNBDNOUULNOT-UHFFFAOYSA-N 329.400 1.864 0 1 EDAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(OC)c(OC)c1 104088567 FZRZRVIYWJXRGJ-REQDGWNSSA-N 331.332 1.802 0 1 EDAF Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@H](O)C1 1911571958 GPPGVZHRGKGFMG-KYZUINATSA-N 332.751 1.945 0 1 EDAF COc1ccc([C@H]2Oc3c(OC)c(O)cc(O)c3C(=O)[C@@H]2O)cc1O 14436407 YOIIYWWZNCKVFN-LSDHHAIUSA-N 348.307 1.498 0 1 EDAF biogenic O=C(O)C(=O)N(c1ccc2c(c1)OCCO2)c1ccccc1C(=O)O 43080240 TYKLPDNLAVTSTM-UHFFFAOYSA-N 343.291 1.905 0 1 EDAF Cc1cccc2nc(Cc3nc(=O)cc(N4CCOCC4)[nH]3)oc12 84758372 ZCXQHOPHHNFUNN-UHFFFAOYSA-N 326.356 1.647 0 1 EDAF CC[C@@H](C)c1nc2nc(N3CCN(C(C)=O)CC3)ccc2[nH]c1=O 82231443 RZARWNMGSYQQFQ-LLVKDONJSA-N 329.404 1.500 0 1 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NC1CC1 299843446 RRYYEDQYRUBIPK-ZBFHGGJFSA-N 331.416 1.225 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1 586887359 FEZHUPGPDDQQAZ-ZCFIWIBFSA-N 343.133 1.402 0 1 EDAF Cn1ccnc1CN1C[C@H](F)[C@@H](OCc2nc3cnccc3[nH]2)C1 2356398784 CFSGYDFMOWILBC-FZMZJTMJSA-N 330.367 1.431 0 1 EDAF CC(C)CCNC(=O)c1cnc2sc(N3CCCCC3)nn2c1=O 8831235 GMYLMEGCMYQKSS-UHFFFAOYSA-N 349.460 1.917 0 1 EDAF COc1ccc2c(c1)[n+]([O-])nc(NCO[C@H](C)c1ccccc1)[n+]2[O-] 102819184 OZBOEXAZTJVJJT-GFCCVEGCSA-N 342.355 1.657 0 1 EDAF CCCC(CCC)[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@@H]1NC(=N)N 40830654 VUROMZOEXLKRSQ-XGUBFFRZSA-N 340.468 1.670 0 1 EDAF CCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1 96940243 DCKYAWSZZLXHQF-UHFFFAOYSA-N 337.426 1.661 0 1 EDAF C[C@@H]1NC(=O)OC12CCN(C[C@H](O)[C@H]1COc3ccccc3O1)CC2 253636620 UKPQYRLJFADOEL-HEHGZKQESA-N 348.399 1.150 0 1 EDAF C1=CN2C=CC1=NCCOCCN=C1C=CN(C=C1)CCOCC2 377853798 RLERERZAGFBWCH-UHFFFAOYSA-N 328.416 1.601 0 1 EDAF CC(C)N(C)C(=O)n1cnc(S(=O)(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1 299809142 INSZZQSHKBONKI-SRVKXCTJSA-N 326.422 1.549 0 1 EDAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930958 WYWRLTWYRQMPPY-AWEZNQCLSA-N 345.384 1.742 0 1 EDAF CN[C@@H]1CCN(c2ncnc3c2cnn3CCN2CCCCC2)C1 208744237 NNUAZXFKWVVVLZ-CQSZACIVSA-N 329.452 1.110 0 1 EDAF O=c1nc2[nH][nH]cc2c2nc(-c3ccc(Br)cc3)nn12 1772607626 YXVIIVPXJITKRP-UHFFFAOYSA-N 331.133 1.723 0 1 EDAF CN(CCO)c1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C 1772599474 FPWGDMISJXACCQ-UHFFFAOYSA-N 334.330 1.814 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc([C@@H]4CCC(=O)N4)c3)cnc21 1772649611 GZCRPFSQECFJRB-HNNXBMFYSA-N 337.383 1.926 0 1 EDAF CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@]3(CCCN(C)C3=O)C2)c1C 12712354 ZQMFMSNBIWUEBT-GOSISDBHSA-N 331.416 1.919 0 1 EDAF COc1ccc(OCCCC(=O)O)cc1Cc1cnc(N)nc1N 13471957 NNYBKFNWRMTXCR-UHFFFAOYSA-N 332.360 1.484 0 1 EDAF COC[C@H]1CCN(c2nc3nonc3nc2N2CCSCC2)C1 13595491 XAPNGHQWELRSEW-JTQLQIEISA-N 336.421 1.039 0 3 EDAF Cc1ccc(S(=O)(=O)N(C)NS(=O)(=O)c2ccccc2)cc1 28761599 TYMMMJCOHJMLOF-UHFFFAOYSA-N 340.426 1.509 0 1 EDAF CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)COC(C)=O 26969150 AWDVACRNZJJBAN-LBPRGKRZSA-N 327.377 1.089 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@H](CCO)[C@H]1C[C@@H]23 2356648384 YMYGILADDTVCRX-UHLLFVAZSA-N 340.423 1.883 0 1 EDAF CO[C@H](C=C[C@]1(C)OC(=O)C[C@@H]1O)C(C)=CCC[C@](C)(O)[C@H](C)O 2356701164 WTGFMJOVYSRJDF-CRCOGDFISA-N 342.432 1.482 0 1 EDAF O=CN(O)CC[C@@H](c1ccccc1Br)P(=O)(O)O 72109071 RCLSPMAONIFPJN-JTQLQIEISA-N 338.094 1.906 0 1 EDAF COc1ccccc1OCCN1CCN(c2ccnnc2O)CC1 34093635 WUZCLSAGPWEGDY-UHFFFAOYSA-N 330.388 1.392 0 1 EDAF CC[C@@H](C)C[C@H](C)/C=C\[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O 36378756 ZWUVYUROFSVHRK-QVTRETOJSA-N 326.389 1.255 0 1 EDAF CC(C)(C)c1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2CC(O)(O)C3)cc1 49031423 XIYKXNLPFUZIOT-OKILXGFUSA-N 339.457 1.981 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccc3)ncc1CC2 45373329 XZZOVHIAPZXMHM-UHFFFAOYSA-N 334.383 1.687 0 1 EDAF CCCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)CCN2 82204448 TVXWJUVDQSJVBW-UHFFFAOYSA-N 330.388 1.466 0 1 EDAF C[C@@H]1CN(c2cc(=O)[nH]c(CC(=O)Nc3ccc(F)cc3)n2)CCO1 147006484 KJFHPFFETQBPCU-LLVKDONJSA-N 346.362 1.315 0 1 EDAF C[C@@]12CC[C@@]3(O)OC(=O)C=C3[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO)C3 473125647 RMWYNGTXQIWPHK-PLVGNCAQSA-N 348.439 1.898 0 1 EDAF CN(Cc1nc2cc(N)c(N)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169725 ITMUMRHTQAIBGO-UHFFFAOYSA-N 349.391 1.687 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCO3)(C(O)O)O2 587409083 PMLQPWZGEXYRFY-SFHVURJKSA-N 343.335 1.477 0 1 EDAF Cc1ccnc2c1CCNC21CCN(c2ncnc3c2cnn3C)CC1 963073645 XBJVQHZBPGWNML-UHFFFAOYSA-N 349.442 1.708 0 1 EDAF C[C@H](O)CNC(=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166610061 NAVFJMLXKQDHNK-LBPRGKRZSA-N 340.383 1.740 0 1 EDAF COc1ccc(O[C@@H]2COCCN(C(=O)c3cc(C)nn3C)C2)cc1 2356360755 NIJFFIWKDKUKAR-INIZCTEOSA-N 345.399 1.657 0 1 EDAF CCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCc2[nH]oc(=O)c2C1 103012724 DKOPAEJFNARVGC-OAHLLOKOSA-N 326.349 1.283 0 1 EDAF NC(=O)c1cc(-c2cnoc2)cc2c(N[C@H]3CCCNC3)ncnc12 114347280 IKTUPTJGSQCHKN-LBPRGKRZSA-N 338.371 1.548 0 1 EDAF Nc1ncc2ncn(CC[C@@H](CO)COC(=O)c3ccccc3)c2n1 29466027 HORVIIOEIBPQAV-LBPRGKRZSA-N 341.371 1.264 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356418330 GGYMGUAMSXCZMJ-BWJWTDLKSA-N 348.436 1.426 0 1 EDAF CN1N=Nc2cc(C(=O)NCCN3CCOCC3)ccc2N(C)C1=O 26397676 BWKVJZUVBNMMQK-UHFFFAOYSA-N 346.391 1.249 0 1 EDAF O=C1NC(=O)[C@@](CN2C[C@H]3CCCCN3C2=O)(c2ccc(F)cc2)N1 49050525 UKGIAXIYHPXKEB-CXAGYDPISA-N 346.362 1.151 0 1 EDAF COC(=O)c1c(C(F)(F)F)nn(C[C@H]2CCCO2)c(=O)c1OC 84707882 GMILJCDIHULMAP-SSDOTTSWSA-N 336.266 1.236 0 1 EDAF COCCOc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N 144583241 PIZKCKWGLQUZGD-UHFFFAOYSA-N 341.371 1.962 0 1 EDAF c1cc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2cn1 230502761 GMLKJSOWCKBKLX-UHFFFAOYSA-N 331.383 1.978 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586886598 BYVVGAADCFYFGY-YFKPBYRVSA-N 339.220 1.990 0 1 EDAF CN(C)S(=O)(=O)c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)cc1 13905999 LTKRZCMBXQFJLK-NSHDSACASA-N 340.323 1.189 0 1 EDAF Cc1cc(=O)n2nc(CSc3nnc(S)s3)sc2n1 17259393 SMSXLUPENSZBPL-UHFFFAOYSA-N 329.457 1.892 0 1 EDAF Cc1cc(C)n2nc(-c3ccn4nc(-c5ncccn5)nc4c3)nc2n1 1857747866 HACXRSMVGXKAPZ-UHFFFAOYSA-N 343.354 1.908 0 1 EDAF CN(C)C[C@@H]1O[C@H](Cc2cc(CN3CCCCC3)on2)CC[C@@H]1O 2356301272 SQAIKHUDACAJSL-SZMVWBNQSA-N 337.464 1.673 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCN2C(C)(C)C1 2356302822 DCBGFDOUKWYPGA-MRXNPFEDSA-N 348.422 1.985 0 1 EDAF CN1CCC[C@H](OC(=O)CCCCC(=O)O[C@@H]2CCCN(C)C2)C1 4144137 NZMLWUABDABMQU-IYBDPMFKSA-N 340.464 1.822 0 3 EDAF C[C@H](O)C[C@H]1C[C@H]2N3COC[C@H]1[C@H]3C[C@]21C(=O)Nc2ccccc21 2356336698 PYNJMVMYCWTBLH-KWRQOTDVSA-N 328.412 1.714 0 1 EDAF C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@H](OC1=O)[C@@H]23 101197627 BTHCJHQOYFUIMG-JLSUIVKTSA-N 337.416 1.273 0 1 EDAF CCOC(=O)N1CCN([C@@H]2CCCN(C(=O)C3=CCCC3)C2)CC1 55053553 UZDRMMSGEJVVNJ-MRXNPFEDSA-N 335.448 1.862 0 1 EDAF C/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@H](O)[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C 104348987 FRQMNJFBOJQRAQ-QHCVRAMOSA-N 337.416 1.580 0 1 EDAF in-man NC[C@@H]1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1 29126051 ZRXHOYBSKMMSEW-LLVKDONJSA-N 341.396 1.421 0 1 EDAF C[C@@H](NC(=O)[C@H](N)Cc1ccc(Cc2ccccc2)cc1)C(=O)O 27644402 FFJSQFANSHIKSJ-CXAGYDPISA-N 326.396 1.737 0 1 EDAF COc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O 2356503885 XMNNGVMBGVEXTO-XJNFMUPTSA-N 328.368 1.098 0 1 EDAF COc1c(C)c2c(c(O)c1CC[C@]1(C)OC(=O)C[C@@H]1O)C(=O)OC2 2356563185 SAKXWRKPIOPQKA-GTNSWQLSSA-N 336.340 1.379 0 1 EDAF COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1 26821577 HWQCNWBSWWQGFL-UHFFFAOYSA-N 348.446 1.237 0 1 EDAF COc1cc2c(cc1OC)[C]1C=c3ccc(OC)c(O)c3=CN1CC2 2356821084 ZRYRTFMFDSUBGC-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF CCC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 73295497 YNQQJWVPMFEQFJ-ZDUSSCGKSA-N 328.409 1.895 0 1 EDAF Cc1nc(C)n([C@@H]2CCCN(C(=O)c3cn4cccnc4n3)C2)n1 75602729 DRPJSTHFIUUSAM-CYBMUJFWSA-N 325.376 1.415 0 1 EDAF NS(=O)(=O)c1ccc(NN2C(=O)CS[C@@H]2c2ccccc2)cc1 84731380 LMWPQPVQIFNCPV-OAHLLOKOSA-N 349.437 1.935 0 1 EDAF COc1c(O)c(C)c(O)c2c1OC[C@@](O)(Cc1ccc(O)cc1)C2=O 96923436 KJLKHEXGKXUNTN-SFHVURJKSA-N 346.335 1.669 0 1 EDAF C/C=C/C(=O)O[C@@H]1/C=C\[C@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@@H]1C 618006105 GXBAKQFLYWSOJH-KVSKOEPXSA-N 326.345 1.049 0 1 EDAF CCCN(CCC)[C@@H]1C[C@@H](n2cc(C)c(O)nc2=O)O[C@H]1CO 299815069 BUYTVUNILOJUFD-RDBSUJKOSA-N 325.409 1.028 0 1 EDAF O=C(Cc1ccccc1)N1C[C@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1 299842543 RODLSUMYFIKYDV-KZNAEPCWSA-N 330.428 1.320 0 1 EDAF CC1CCC(NS(=O)(=O)Cc2nc3c(O)ncnc3[nH]2)CC1 586952109 CJAJCEQGPZEIDU-UHFFFAOYSA-N 325.394 1.057 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nnn(C)n2)N1 587760409 PKQWMCRFSQSFSB-KGFZYKRKSA-N 326.173 1.735 0 1 EDAF CCOC(=O)[C@@H](OC(C)=O)[C@@]1(C)NCCc2c1c(C(C)C)nn2C 962921551 OFYKVESQAQRBFJ-WBVHZDCISA-N 337.420 1.399 0 1 EDAF C[C@@H]1CN(C)C(=O)C[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963230232 MBNCACZCHMVWAJ-CYXMAGCYSA-N 339.395 1.527 0 1 EDAF CC[C@H](O)CC[C@H](C1=C(O)[C@@H](C)OC1=O)C1=C(O)[C@@H](C)O[C@H]1O 1857563173 RDLFKHSAGGGPCI-HEJDKNPHSA-N 328.361 1.460 0 1 EDAF CC[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)NCCc1ccccc1 2356374707 CSCIGYJRIGQQJI-DZGCQCFKSA-N 333.432 1.142 0 1 EDAF CC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2cncnc2)CC[C@]1(C)O 2356289105 PNBMXEOSUKVTEI-OTWHNJEPSA-N 340.427 1.679 0 1 EDAF O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 25963073 IRMUFUSLSOVJAG-UHFFFAOYSA-N 327.727 1.805 0 1 EDAF Clc1ccc2c(N3CCNCCNCCNCC3)ccnc2c1 66077767 RPEJFFLXIPXYES-UHFFFAOYSA-N 333.867 1.477 0 1 EDAF Nc1nc(N2CC[C@@H](N)C2)c2c(n1)C1(CCC2)Cc2ccccc2C1 49017028 UCCUGVOBSDLCCJ-OAHLLOKOSA-N 335.455 1.969 0 1 EDAF CC(C)n1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@@H](C)CN2 82212548 LZCSGMQQWFPTQY-NSHDSACASA-N 328.372 1.830 0 1 EDAF CC[C@H]1[C@@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1O 255202189 CJDRUOGAGYHKKD-SEXACVBRSA-N 326.440 1.555 0 1 EDAF CN(C(=O)c1ccnn1C)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O 299850946 PTUZTWACJHBJBP-DJIMGWMZSA-N 329.400 1.853 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CS(=O)(=O)C2)N1 587844021 LKPYDVJKRSKVCA-ZETCQYMHSA-N 334.210 1.746 0 1 EDAF COc1cc([C@H]2CC(=O)CC(=O)[C@H]2n2cncn2)cc(OC)c1OC 958006916 IOXPIUJJSICLPH-WBMJQRKESA-N 345.355 1.561 0 1 EDAF CO[C@@H]1C[C@H]([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@@H](OC)O1 963511050 SHICPDKKQQWLLQ-QCHBUMCBSA-N 337.372 1.322 0 1 EDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)Cc1ccccc1 13307077 QYCOUYBBIYYCBB-MOPGFXCFSA-N 340.423 1.454 0 1 EDAF biogenic C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)[C@H](C)CN1C(=N)N 166440011 GLFLQXQGCVZKDC-NWDGAFQWSA-N 347.444 1.212 0 1 EDAF NCc1ccc(C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1 13730664 NSQHTRUGYPFBRJ-UHFFFAOYSA-N 341.367 1.602 0 1 EDAF Cc1nn(CCCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c(=O)c2nccn12 6750491 RJIPDKGKYPCYNI-YDHLFZDLSA-N 345.447 1.921 0 1 EDAF CN1CCC[C@H](OC(=O)CCCC(=O)O[C@H]2CCCN(C)C2)C1 7991647 LFJFSARQBHGXIU-GJZGRUSLSA-N 326.437 1.432 0 3 EDAF CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)NCCc1c[nH]cn1)C(=O)C2 101216456 NFLOUSBWUCKCLG-ABAIWWIYSA-N 325.434 1.267 0 1 EDAF CCCCn1c(O)cc(=O)nc1SCC(=O)N1CCCCC1 104706242 QSHFWDPLMPZGPE-UHFFFAOYSA-N 325.434 1.854 0 1 EDAF CN1CC[C@]23c4c5cc6sc(N)nc6c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5 29549899 KKRYMNWLKBTOGZ-YWDMBHFNSA-N 343.452 1.908 0 1 EDAF O=C(NCCNC[C@H](O)COc1cccc(O)c1)Nc1ccccc1 26957287 HXMLPYMDQQIMGI-INIZCTEOSA-N 345.399 1.543 0 1 EDAF Cc1c(C)[n+](C)c(C)n1CC(=O)c1ccc(NS(C)(=O)=O)cc1 27754435 GLFPZHVIOAOEGU-UHFFFAOYSA-O 336.437 1.492 0 1 EDAF CCCCC[C@@H]1CCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=CC(=O)O1 2356804934 ZMWWERJLHJJXTO-DTYCBIMDSA-N 344.448 1.442 0 1 EDAF COc1cc2c(cc1O)[C]1C=c3ccc(OC)c(OC)c3=CN1CC2 2356847389 DIAORPOAESVSJD-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF COC(=O)c1c(SC)nc(C2CCCCC2)n(CC(=O)O)c1=O 26740565 LPWCZCYIPACTOA-UHFFFAOYSA-N 340.401 1.884 0 1 EDAF COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] 28112727 DGYJBOLRACTYPD-UHFFFAOYSA-N 340.335 1.493 0 1 EDAF O=C(Nc1ccc(F)cc1)OC[C@H]1CSCCS(=O)(=O)N1 72104617 DJPKEMQFNGPLKZ-NSHDSACASA-N 334.394 1.409 0 1 EDAF COc1ccc(OC2CCN(C(=O)CCc3n[nH]c(N)n3)CC2)cc1 77470085 ZUFLTCQFLURJOT-UHFFFAOYSA-N 345.403 1.398 0 1 EDAF N[C@H](CNC(=O)c1cc2c(Br)cccc2s1)C(=O)O 43118367 QLPRPKXLQYASJA-MRVPVSSYSA-N 343.202 1.806 0 1 EDAF O=C(NCCCCNc1nc2ccccc2[n+]([O-])n1)C(F)(F)F 40866567 HPFFXWDTCHRLLR-UHFFFAOYSA-N 329.282 1.134 0 1 EDAF COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085465 UFNQAWICUHRCAL-GFCCVEGCSA-N 344.323 1.848 0 1 EDAF CON1C(=O)[C@@]2(C[C@H]3N=C(C(C)=O)[C@H]4C[C@@H]2OC[C@H]43)c2ccccc21 85531277 YYZFZZKNFUTDNE-QXLIUHHTSA-N 340.379 1.670 0 1 EDAF biogenic,in-vitro N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1 221253177 KTABAJYCLXLWDS-SKDRFNHKSA-N 346.778 1.875 0 1 EDAF CN1C=CN(CCCN(C)S(=O)(=O)c2ccccc2)/C1=C\N=O 148125021 DBWAJWLEVZLYCW-SQFISAMPSA-N 336.417 1.981 0 1 EDAF CCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)NC(C)C)C[C@@H]21 95894036 OGQFJAWXEAJONO-ZMSDIMECSA-N 331.416 1.690 0 1 EDAF O[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 238779581 PHAPESVEHHOBEI-FGZZBPHYSA-N 340.416 1.611 0 1 EDAF CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95908212 UDNDOFJZCBESNN-ARFHVFGLSA-N 340.464 1.508 0 1 EDAF COCCn1nnnc1[C@@H](c1cccs1)N1CCN2CCC[C@H]2C1 253986304 CDUBKIAYPIJQPX-DZGCQCFKSA-N 348.476 1.250 0 3 EDAF O=C(/C=C/c1cc2c(c(C(F)(F)F)c1)OCO2)N1CCNCC1 299820034 CIFTXIPWHMQNIR-OWOJBTEDSA-N 328.290 1.879 0 1 EDAF CCOc1n[nH]c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1Cl 587064958 IYJBZMLEPQIQHI-UHFFFAOYSA-N 330.739 1.981 0 1 EDAF CCOC(=O)C[C@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587399336 JCMQMEQNXCVARF-KRWDZBQOSA-N 335.356 1.798 0 1 EDAF Cc1ncc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(N)n1 963231887 RULIPTHHXGAIIL-HZPDHXFCSA-N 335.367 1.604 0 1 EDAF CN1C=CN(CCCCCNS(=O)(=O)C(F)(F)F)C1=CN=O 1857535601 TYVLBDJNOXVPMD-UHFFFAOYSA-N 342.343 1.880 0 1 EDAF C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 15890263 BVTGEMDEGYHAAO-UXOPVDJMSA-N 330.428 1.879 0 1 EDAF CON(C)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169322711 UMEHQMDLQMRWSG-YHUYYLMFSA-N 332.400 1.715 0 1 EDAF C[C@@H]1CCN(C(=O)[C@@H]2CCOC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 34334516 IGNOXKOLEZVMMV-NFAWXSAZSA-N 343.431 1.668 0 1 EDAF CC(=O)Nc1ccc(S(=O)(=O)c2nnc(NC(C)=O)s2)cc1 1634498 YSSVVLOGRXTDDC-UHFFFAOYSA-N 340.386 1.288 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2ccccc2F)n1 2356383179 CJCBGGAXNPMSNO-AHCXZYCDSA-N 345.418 1.745 0 1 EDAF Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 53683824 UXXYPWCUINVUHL-BFHYXJOUSA-N 327.273 1.707 0 1 EDAF in-vivo COC(=O)[C@@H]1[C@@H](OC(=O)Nc2cccc(N)c2)C[C@H]2CC[C@H]1N2C 100655113 KRQVCQKDOFNAHI-KBXIAJHMSA-N 333.388 1.842 0 1 EDAF NC[C@H]1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1 29126052 ZRXHOYBSKMMSEW-NSHDSACASA-N 341.396 1.421 0 1 EDAF O=C(NC1CCCCCC1)c1cccn(CCN2CCOCC2)c1=O 84619334 GGGNHVNLXDRYCH-UHFFFAOYSA-N 347.459 1.633 0 1 EDAF CSCC(=O)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1 25433796 IGQUZVDILVNZJE-ZDUSSCGKSA-N 333.413 1.025 0 1 EDAF biogenic Cc1cccc(CN2C[C@H]3COC[C@@]3(CNC(=O)N3CCCC3)C2)n1 299841756 FMCALYZYUCCVQQ-QFBILLFUSA-N 344.459 1.644 0 1 EDAF C[C@H]1CN(Cc2cccnc2)C[C@]12CCN(CCN1CCCC1)C2=O 299842704 IZLRNFRGKOLIFV-FXAWDEMLSA-N 342.487 1.848 0 1 EDAF Cc1cc(Br)cc2nc([C@@H](N)CP(=O)(O)O)[nH]c12 586923684 ZCPWQDVNIZESPM-ZETCQYMHSA-N 334.110 1.811 0 1 EDAF COC(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1OC 587028267 OJXXJDBOEJLTOR-UHFFFAOYSA-N 346.368 1.745 0 1 EDAF N=c1nc(O)c2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c2[nH]1 587022120 USWFRMAQIAXIJQ-UHFFFAOYSA-N 325.357 1.674 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587224385 IHPYPWYHRSWMHT-QMMMGPOBSA-N 346.778 1.454 0 1 EDAF COC(=O)[C@H](C)[C@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963235817 VPMPMUWLJKLWLD-RNCGHPTOSA-N 328.368 1.858 0 1 EDAF COc1ccc([C@](C)(O)Cn2cc[nH]c2=O)cc1O[C@@H]1CCOC1 13438928 ZXQQYCBSDUCBIN-CXAGYDPISA-N 334.372 1.260 0 1 EDAF Cc1c(N2CC[C@H](O)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 3646690 NLTAOJSBWKLHME-NSHDSACASA-N 346.358 1.894 0 1 EDAF O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1[C@H]3N1CC=CC1=O 3825101 AAHYPUHOANEINX-CQSZACIVSA-N 348.318 1.189 0 1 EDAF CN1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 20441663 ZVYXEYXGYWDUEV-IRXDYDNUSA-N 337.489 1.524 0 3 EDAF CC(C)(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O 2356295103 FQUJFJQJHIJWSS-POQQGIQPSA-N 329.828 1.588 0 1 EDAF C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O 101086136 JCEZAGVDWVAALC-MWMHZQLVSA-N 348.439 1.693 0 1 EDAF CCOC(=O)CCC(=O)OCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 101632084 VODHMAGXODGYJX-AAVRWANBSA-N 325.405 1.814 0 1 EDAF CS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1[C@@H]2c1ccccc1 100086580 LJAHPOWZRBMGGL-CLLJXQQHSA-N 334.363 1.661 0 1 EDAF CCCn1c(=O)c2nc([C@H]3CCC[C@H]3C(=O)O)[nH]c2n(CCC)c1=O 29556167 JFTHJBIEDWJANN-WDEREUQCSA-N 348.403 1.675 0 1 EDAF COC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5ccccc5[C@]41CCN3CC2=CCO 2356623055 ROSYVIVZXGKTLK-FDRFZEDHSA-N 338.407 1.826 0 1 EDAF CS[C@@]1(CO)C(=O)N2c3ccccc3C[C@]2(SC)C(=O)N1C 2356806299 VRMGNHSNVZMDQN-GJZGRUSLSA-N 338.454 1.159 0 1 EDAF COc1cc2c(cc1OC)=CN1CCc3cc4c(cc3[C]1C=2)OCO4 2356816825 OLQSAGGNAZRNMP-UHFFFAOYSA-N 336.367 1.403 0 1 EDAF CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CCC(=O)O)c1 113011487 KPAGSGXCBISBER-MYODQAERSA-N 345.288 1.724 0 1 EDAF NCc1noc(-c2nn(Cc3ccc(C(N)=O)cc3)c3ccccc23)n1 40877732 IHYQRYPGRLFBNX-UHFFFAOYSA-N 348.366 1.692 0 1 EDAF CN(C)C[C@H]1OC[C@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]12 299842872 JPWVMETWNITRAL-DJIMGWMZSA-N 335.423 1.934 0 1 EDAF CCCO[P@](=O)(O)OCCSC(=S)N1CCN(C)CC1 299824792 HSMPUPHMPDJEKQ-UHFFFAOYSA-N 342.423 1.796 0 1 EDAF Cc1cc2nc(CNCCNCC(=O)O)[nH]c2cc1Br 587229403 WWKDLOGCYURDBN-UHFFFAOYSA-N 341.209 1.398 0 1 EDAF COc1ccc(/C=C\Cc2nc3c(O)nc(N)nc3[nH]2)c(OC)c1 587929310 MQWOGENCXVZOFQ-ARJAWSKDSA-N 327.344 1.914 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cnc(Cl)[nH]c-2n1 587231166 MINPRXRCEWEKHI-NXEZZACHSA-N 337.811 1.994 0 1 EDAF CCN1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](C(=O)OC)C1 587393128 GHFCIPZRBKDPLJ-SCLBCKFNSA-N 332.400 1.796 0 1 EDAF COc1ccc2c(-c3ccnc(N[C@H]4CC[C@H](O)CC4)n3)cnn2n1 1857586077 KMSPLZROGICHNT-HAQNSBGRSA-N 340.387 1.910 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4cncnc4)c3)CC2)c(=N)[nH]1 1857611639 JYHQPYJPVMGKIX-UHFFFAOYSA-N 348.414 1.085 0 1 EDAF CO[C@@]12CCC(=O)[C@@]3(C)Oc4c(O)ccc5c4[C@]31CCN(C)[C@@H]2C5 100308882 DENICFHULARDRG-BYNBJNPRSA-N 329.396 1.789 0 1 EDAF COc1cc(CNC[C@@H]2Cn3ccnc3CO2)cc(OC)c1OC 2356301955 ISGJHUSZWQZQJU-CYBMUJFWSA-N 333.388 1.598 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CCCC4)n(C)n3)nc12 217512027 MFSAVONGMFLUNG-UHFFFAOYSA-N 326.408 1.255 0 1 EDAF COc1cc2c(cc1O)[C@]13C[C@H](OC)[C@@H](O)C=C1CCN3CCC2 14440745 GBVAKOZJEIKWIX-SNRMKQJTSA-N 331.412 1.954 0 1 EDAF biogenic CS[C@]1(C)C(=O)N2[C@@H]3C(=CC=C[C@H]3O)C[C@@]2(SC)C(=O)N1C 14860067 LMIKSOSZXIDKTM-YIKOMLBNSA-N 340.470 1.055 0 1 EDAF biogenic Cc1c(CCC(=O)N2CCOCC2)c(=O)oc2c(C=O)c(O)ccc12 220425029 LAMHZWZMNKTODL-UHFFFAOYSA-N 345.351 1.411 0 1 EDAF O=C1NC(=O)[C@@](CN2Cc3ccccc3C2=O)(c2ccc(F)cc2)N1 49049004 JXRAVILGJNFJFT-GOSISDBHSA-N 339.326 1.516 0 1 EDAF O=C(O)CCNC(=O)c1ccc(C(=O)N2C[C@@H]3CC=CC[C@H]3C2)cc1 96086558 ZNHOXFODVISWMP-HOTGVXAUSA-N 342.395 1.929 0 1 EDAF in-vitro CC/C=C1/NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 238784533 IJOMOOCLEPIMNQ-YFTXEMMHSA-N 326.356 1.084 0 1 EDAF O=C(O)c1cc(N2CCOCC2)nc2c1cnn2Cc1ccncc1 95582152 YUJGXCIALNWPTQ-UHFFFAOYSA-N 339.355 1.409 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccsc1 618014332 SKGUKSBJFBWNQQ-RBOXIYTFSA-N 344.440 1.572 0 1 EDAF Cc1c(Br)cnc2[nH]c([C@@H](N)CP(=O)(O)O)nc12 586923628 WEUMWSYPZGUWPT-LURJTMIESA-N 335.098 1.206 0 1 EDAF CS(=O)(=O)/C=C/c1nc2cc(I)cnc2[nH]1 586925810 JGXBKCMCNSJXDH-NSCUHMNNSA-N 349.153 1.578 0 1 EDAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 586915629 GFIBPBRORNWFCR-BMLIUANNSA-N 340.339 1.981 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c(CCS(=O)(=O)N(C)C)nc2c1 586930522 KREWNPSCBYTVJA-UHFFFAOYSA-N 345.808 1.437 0 1 EDAF Cc1cc2c(cc1O)[C@](CCO)(c1ccc(O)cc1)N[C@H](C(=O)O)C2 963489007 HHWSUOZKQWAQGJ-LPHOPBHVSA-N 343.379 1.631 0 1 EDAF CC[C@@H]1C(=O)NCCN1C(=O)c1cc(COc2ccc(C)nc2)on1 12318840 FZLMCVDVVKOLDE-OAHLLOKOSA-N 344.371 1.308 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@@H](N)C3)cc21 13649737 CMRZMWJDSXREEZ-SNVBAGLBSA-N 333.363 1.705 0 1 EDAF CC[C@]1(C(=O)OC)N[C@@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169355856 MNQANYLTQZFWNZ-FJZAXULXSA-N 334.347 1.023 0 1 EDAF O=c1c(-c2ccc(O)cc2)coc2c(C[C@@H](O)CO)c(O)ccc12 58534290 GWIZEHCUZJGXOE-GFCCVEGCSA-N 328.320 1.767 0 1 EDAF Cc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] 28649515 TUCSQHVCCPVCRD-UHFFFAOYSA-N 326.097 1.429 0 1 EDAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](O)[C@H]2O 2356428092 XHPGELPUEMYJGR-RCCFBDPRSA-N 348.351 1.946 0 1 EDAF CCO[C@]1(C)C(=O)O[C@@H](c2cc3ccc(=O)oc3cc2OC)[C@H]1O 2356657537 JOCHJZUZKNPDMI-UXLLHSPISA-N 334.324 1.556 0 1 EDAF CN1C=c2c3c(cc(O)c2=C2C=Cc4cc5c(cc4[C]21)OCO5)OCO3 2356820168 GEISCVCEHHXYRT-UHFFFAOYSA-N 348.334 1.291 0 1 EDAF CC(C)NC(=O)[C@@H]1O[C@H](CCN(C)Cc2cccnc2)CC[C@@H]1O 2356860280 UDORVVGOTSUEOI-YESZJQIVSA-N 335.448 1.337 0 1 EDAF NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)N1 70460178 ONRSALYRJMUWEV-XFFZJAGNSA-N 329.747 1.110 0 1 EDAF CON(C)C(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 195349697 UMEHQMDLQMRWSG-JONQDZQNSA-N 332.400 1.715 0 1 EDAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C(=O)OC)CCC(=O)N12 238782420 AUISIAKBJMPSAA-UGSOOPFHSA-N 342.351 1.256 0 1 EDAF O=C(NC1CC1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 299877547 HMHAHDZEDSGSDY-WVZRYYJFSA-N 330.409 1.309 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(CCO)cc2[nH]1 587204243 OAZFBUKATYEEAK-AWEZNQCLSA-N 332.404 1.177 0 1 EDAF CC(=O)O[C@H]1C([C@H](OC(C)=O)OC(=O)c2ccccc2)=CC=C[C@@H]1O 1772583969 YDVKAJYTMPFNCH-XYJFISCASA-N 346.335 1.521 0 1 EDAF CCOC(=O)/C=C\[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1 5822614 IRSBSJCQLYNPLV-GTGHIIJUSA-N 330.377 1.138 0 1 EDAF CCN1C[C@@H](CN(C)Cc2nc(COc3ccccc3)no2)CC1=O 12711289 OYIDIBLLUPOODT-CQSZACIVSA-N 344.415 1.949 0 3 EDAF COc1ccc(N2CN(C=O)c3ccc(OC)cc3C2=O)c(CO)c1 13452433 RFAIUXGESYTSKG-UHFFFAOYSA-N 342.351 1.777 0 1 EDAF endogenous,in-man O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(F)c1 13612283 NLFQWPZCQBOHNE-UHFFFAOYSA-N 339.282 1.976 0 1 EDAF Cc1nn(CCCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c2nccn12 6750493 RJIPDKGKYPCYNI-IPYPFGDCSA-N 345.447 1.921 0 1 EDAF COc1ccc(NC(=O)N2CCNC[C@H]2COc2cccnc2)cc1 114575852 KRAYIMPBSYOLTR-HNNXBMFYSA-N 342.399 1.975 0 1 EDAF CC(=O)c1cc(Br)cc(NC(=O)c2nnn[nH]2)c1O 27631035 YXFDCZUQPYKFEZ-UHFFFAOYSA-N 326.110 1.123 0 1 EDAF COc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O 2356503886 XMNNGVMBGVEXTO-XOSAIJSUSA-N 328.368 1.098 0 1 EDAF CC[C@]1(O)C=C(C(=O)N2Cc3cc4ccccc4nc3C2)COC1=O 26662116 WXJPFSZAAMOMCQ-IBGZPJMESA-N 338.363 1.701 0 1 EDAF CCNC(=O)/N=c1/[nH]c2cc(-c3cccnc3)cc(C(=O)NC)c2[nH]1 38821858 VJBJRURYRWMPOS-UHFFFAOYSA-N 338.371 1.548 0 1 EDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1ccc(OC)c(OC)c1 71340938 SHRQDZCKNABABU-QAPCUYQASA-N 348.351 1.808 0 1 EDAF C[C@H]1CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O 72126240 QUTDGXKWVXVWLY-LBPRGKRZSA-N 349.818 1.384 0 1 EDAF O=S(=O)(c1ccccc1)n1nnnc1-c1ccc2c(c1)OCO2 73219557 LNKMSEKNGVMXGI-UHFFFAOYSA-N 330.325 1.306 0 1 EDAF CN(C(=O)NC1CCOCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149039772 KRLODNOBGJCFBB-CYBMUJFWSA-N 344.419 1.357 0 1 EDAF CC(C)(NC(=O)OCc1ccccc1)c1nc(O)c2oc(=O)[nH]c2n1 95562892 LIWRXFNAEKYTLS-UHFFFAOYSA-N 344.327 1.778 0 1 EDAF C/C=C/C(=O)O[C@@H]1/C=C\[C@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@H]1C 618006106 GXBAKQFLYWSOJH-XZVVSEHGSA-N 326.345 1.049 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2cc(N)ncc2[nH]1)C(C)C 586932629 IEXCPXOSSSJUKR-ZDUSSCGKSA-N 325.438 1.957 0 1 EDAF COC(=O)c1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cn1 586966581 JSKBUSZVTQYPHB-UHFFFAOYSA-N 333.329 1.238 0 1 EDAF CN1CCN(c2ccc3nc(-c4nn(C)c(O)c4F)[nH]c3c2)CC1 587156203 ZHPVHQDSIIHMFW-UHFFFAOYSA-N 330.367 1.560 0 1 EDAF CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)COC1=O 13704252 JCMPDFWMPUSKDF-MTTQNTSXSA-N 343.445 1.543 0 1 EDAF CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 169688005 KFZJQFDEIOYMBO-SXLYUPOASA-N 346.412 1.235 0 1 EDAF CCCCn1c(=O)c2ccccc2n(CCN2CCOCC2)c1=O 103171602 XZUCZWVFOORQNM-UHFFFAOYSA-N 331.416 1.296 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@H]1CCC[C@H](O)C1 28387434 QHNOASMPSYWQOJ-VHLXVWNNSA-N 332.429 1.452 0 1 EDAF COc1cc(O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 2356541899 ZLDWFGIDAFLUQV-SJORKVTESA-N 336.340 1.588 0 1 EDAF C[C@@H]1CC[C@@H]2[C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@@H]3C[C@H](O)[C@@]2(O)C1 2356646329 XYBJVFHKXYSHOJ-VTWDQCJCSA-N 332.396 1.786 0 1 EDAF CO[C@@H]1CC[C@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@@H]3C1)OCO5 2356665218 YLLIHACLDBWTNX-BDQAWRDZSA-N 333.384 1.385 0 1 EDAF O=C(C[C@@H]1CCNC[C@H]1Cc1cc(C(=O)O)on1)NCc1ccco1 2356855248 RBHWMWKYTNZASA-NWDGAFQWSA-N 347.371 1.441 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1 34384091 QSZFXNZPZGERLX-UGUYLWEFSA-N 332.425 1.767 0 1 EDAF CC(C)(O)[C@@H]1Cc2cc3cc(C(C)(C)[C@@H](O)CO)c(=O)oc3cc2O1 13360908 YDHWYNJNVVWLTG-HOTGVXAUSA-N 348.395 1.498 0 1 EDAF biogenic C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CC[C@@H]5C[C@@H]5[C@@]34C)[C@@]2(O)CC1 14850912 PBLMZQLEGVHGAP-YBNSBKDUSA-N 344.407 1.881 0 1 EDAF biogenic CC(C)[C@@H]1NC(=O)[C@@H](CCCNC(=O)OCc2ccccc2)NC1=O 95561896 WWJBNTAMIRTGME-CABCVRRESA-N 347.415 1.332 0 1 EDAF COc1ccc2c(OC)ccc(C(=O)O[C@H](C(N)=O)[C@]3(C)CO3)c2c1 473117383 ZDFVSJQZRZZOJD-QAPCUYQASA-N 345.351 1.657 0 1 EDAF Cc1ccccc1N1CCN(C(=O)CN2C(=O)C[C@H](C)C2=O)CC1 653739174 RDIXGSLMKZRJRU-AWEZNQCLSA-N 329.400 1.039 0 1 EDAF O=C(c1ccccc1)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1 586894011 XJCBWXYOHBAVFT-HUUCEWRRSA-N 326.308 1.273 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1 587255641 UNPORCVSTUTTGL-UHFFFAOYSA-N 336.461 1.873 0 1 EDAF CCOC(=O)c1c(N)oc(C)c1-c1ccc2c(O)nc(O)nc2n1 587554654 MINOKDVJPGPDLW-UHFFFAOYSA-N 330.300 1.763 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cc(N)ncc3[nH]2)cc1 586947096 SGPCDOUKGDSLHH-UHFFFAOYSA-N 331.401 1.233 0 1 EDAF CCOC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@@]12NCCc1nc3ccccn3c12 962985843 HUAWIGABHUCOHE-XGINMYPSSA-N 341.411 1.854 0 1 EDAF CC(=O)c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1 1772588113 QUPNSBKAWHXEPM-UHFFFAOYSA-N 348.428 1.567 0 1 EDAF CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCN(C)C 5434178 TVJQYZOELOIKFX-GJZGRUSLSA-N 325.497 1.975 0 1 EDAF biogenic CC(C)(CC(=O)O)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1 13763250 XDDALYLFXGJWNV-GFCCVEGCSA-N 346.387 1.223 0 1 EDAF C[C@@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169295468 BVTGEMDEGYHAAO-CTGQQHBGSA-N 330.428 1.879 0 1 EDAF COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)O)[C@@H]([C@@H](C2)N13)N4C 169332747 VOUMVHRRAVBACH-QQXDXGJLSA-N 330.384 1.106 0 1 EDAF CCOC(=O)[C@@]1([C@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@]21 1857536577 XTCJLZLPSSEVIZ-UUKVCBHOSA-N 331.368 1.991 0 1 EDAF O=C1[C@@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCc1ccncc1 100009124 VJODTSFDHLSWMW-APIJFGDWSA-N 336.413 1.122 0 1 EDAF CC(C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 104463463 YYCUEGFWOZNMGC-WFXMFSGNSA-N 327.380 1.920 0 1 EDAF CC(=O)O[C@@H](C[C@H](O)C=C[C@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356536393 JYGJXPNZBNLLFY-QZKOUSHUSA-N 326.345 1.049 0 1 EDAF CCN(CC)C(=O)[C@H]1CCCN(c2ccc3[nH]c(=O)c(C)nc3n2)C1 82231505 FSTQJUASAWOZPQ-ZDUSSCGKSA-N 343.431 1.711 0 1 EDAF CCc1nc(C(=O)N(C)CC(=O)OC[C@H]2CCCN2C)cs1 82074059 ARWBIYPGJYGLRF-LLVKDONJSA-N 325.434 1.415 0 1 EDAF O=C1NCCOCn2nncc2CC[C@H]1Cc1cccc(Cl)c1 95661243 ISZSEMATXYZPNG-ZDUSSCGKSA-N 334.807 1.827 0 1 EDAF COc1cc2c(cc1CN1CC[C@]3(CCCN(C)C3=O)C1)OCCO2 91562741 RJWFKSSTULIEDB-LJQANCHMSA-N 346.427 1.911 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CCNC4)ncc23)ccn1 261185750 XJKVRTFGZRNZOE-GFCCVEGCSA-N 337.387 1.812 0 1 EDAF C=CS(=O)(=O)NCCCNC(=O)c1cc2cc(F)ccc2[nH]1 621485891 RROULOJLUJAHKS-UHFFFAOYSA-N 325.365 1.490 0 1 EDAF CC(=O)N1C[C@H]2CCC[C@H](N3CCN(c4ncccn4)CC3)[C@@H]2C1 299842266 FFILFIVGRGWHOF-ZACQAIPSSA-N 329.448 1.246 0 1 EDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587962476 JOFCHKYICSFLEJ-QWRGUYRKSA-N 335.429 1.971 0 1 EDAF N[C@@H](c1nc2cc(I)cnc2[nH]1)C1COC1 587255947 VZKHTTJXMKPLMB-MRVPVSSYSA-N 330.129 1.209 0 1 EDAF COC(=O)c1ccnc2[nH]c(Cc3ccc(C(=O)O)cc3N)nc12 587250345 SGWUEJXTFAQPGI-UHFFFAOYSA-N 326.312 1.616 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cc(C(=O)O)n(C)c1)NCC2 962922444 JIGGZNISFFKEHJ-LJQANCHMSA-N 341.411 1.834 0 1 EDAF CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3ccc(O)cc23)C1=O 13587564 ZNGCBEJPDKCPMV-UHFFFAOYSA-N 338.245 1.996 0 1 EDAF CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1c[nH]cn1 15953303 WSLPRJFGPPXVIS-UHFFFAOYSA-N 338.389 1.068 0 3 EDAF CN1C(=O)C2=N[C@H](CC3CCCC3)N[C@@H]2N2CC3(CCCC3)N=C12 169715261 OPGNXININXZKTG-DZGCQCFKSA-N 329.448 1.720 0 1 EDAF CCOC(=O)C1=NO[C@](C(C)=O)(C(=O)Nc2cc(C)cc(C)c2)C1 203474239 HYLNBRMHVFVDGZ-QGZVFWFLSA-N 332.356 1.909 0 3 EDAF Cc1ccoc1C1=NNC(=CN2CCO[C@H](Cn3cccn3)C2)O1 1857590801 KSDWVCJNDDCCOY-ZDUSSCGKSA-N 329.360 1.266 0 1 EDAF O=C(NCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1O 104094182 AKBSQCFRRYJKJD-DUBDDPSESA-N 327.340 1.278 0 3 EDAF O=C(NCC1CCCCC1)[C@@H](Cc1ccccc1)N1C[C@H](O)C1=O 28525212 LTTFKKJPBMQTTF-SJORKVTESA-N 330.428 1.497 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@H](N)C3)nc21 27561499 XZQSKBRXRFVIKY-VIFPVBQESA-N 334.351 1.100 0 1 EDAF CC(=O)O[C@H]1[C@@]2(O)[C@@H](C)C(=O)O[C@@]2(O)C[C@H]2CCC[C@@H](C)[C@]21C 2356669725 LOQXYVOQIAFCPI-TWJKOIJOSA-N 326.389 1.377 0 1 EDAF CCCCC[C@@H]1CCCCC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=CC(=O)O1 2356804979 ZMWWERJLHJJXTO-RCMKLKEOSA-N 344.448 1.442 0 1 EDAF COc1ccc2c(c1OC)=CN(C)[C]1C=2C=Cc2cc3c(cc21)OCO3 2356854808 YMUMDOUMYIGVNQ-UHFFFAOYSA-N 348.378 1.874 0 1 EDAF C[C@]12CC[C@@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)[C@@H]3O 14409970 BHKIILDNBVMAHN-WDUXCDMESA-N 348.439 1.549 0 1 EDAF biogenic C[C@@H](CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O)C(=O)O 45286209 JBQPQUZBAGHRDN-NSHDSACASA-N 343.335 1.598 0 1 EDAF in-vitro C[C@H](N)C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)NCc1ccccc1 45245525 SIYXPKOKDNSUFD-JQWIXIFHSA-N 344.440 1.775 0 1 EDAF NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCCC[C@@H]1O 84654667 BKMXLOKFJFFLSI-QWRGUYRKSA-N 336.392 1.161 0 1 EDAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1 25189094 RYLNFRMKAZMICU-OCCSQVGLSA-N 348.378 1.833 0 1 EDAF biogenic CN(Cc1cccc(-c2cnc(N3CCCC3)nc2)c1)C(=O)CN 142889563 MHCITKVCMSLMJK-UHFFFAOYSA-N 325.416 1.661 0 1 EDAF CCCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C 653687411 BAAKCXPVICJGRZ-NSHDSACASA-N 332.466 1.469 0 1 EDAF COC(=O)CC[C@H](N)c1nc2c(C)c(Br)cnc2[nH]1 587258224 BIKNQCFTBDFXPV-QMMMGPOBSA-N 327.182 1.982 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(F)c(F)c2[nH]1 586937910 HDYKSDLYZIPIGU-ZETCQYMHSA-N 341.343 1.614 0 1 EDAF CCc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517148 LWDAHNBEEPVMJF-IEUWLHLMSA-N 343.379 1.928 0 1 EDAF CS(=O)(=O)NC(=O)c1cc(F)c(OC[C@@H]2CCCNC2)cc1F 207148400 AKCKBXLALWLOJV-SECBINFHSA-N 348.371 1.033 0 1 EDAF O=C(O)C[C@H](c1ccco1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1857632224 XZOMMULEAGQNTL-LLVKDONJSA-N 329.264 1.790 0 1 EDAF N=C(N)c1ccc(NCCCNc2ccc(C(=N)N)cc2N)c(N)c1 3785156 HAFWPXVJZLAGFY-UHFFFAOYSA-N 340.435 1.333 0 1 EDAF Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC3)[C@@H]4C2=O)cc1 4576221 MRDDCSOUBMQAIJ-AXVVYFOYSA-N 338.407 1.556 0 1 EDAF NC[C@H]1Cc2c([nH]c3ccc(C(=O)Nc4nccs4)cc23)C(=O)N1 29125396 FMRWLLNOPBTLDC-SECBINFHSA-N 341.396 1.490 0 1 EDAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 113036271 IRWAWCYBXABVBI-TYPNBTCFSA-N 337.379 1.006 0 1 EDAF Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1[C@@H](O)c1ccc(Cl)cc1 25963344 RIPQISUYKHFAQD-INIZCTEOSA-N 343.770 1.964 0 1 EDAF O=c1nc2oc(-c3ccccc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 27555075 JFLIBUPKLFWCEC-NWANDNLSSA-N 328.324 1.297 0 1 EDAF CCCc1cc(=O)[nH]c(N2NC(C)=C[C@@H]2NC(=O)c2cccs2)n1 66258516 CKJOBGAAKWHTJW-CYBMUJFWSA-N 345.428 1.768 0 1 EDAF CC(=O)[C@@]12CC[C@H]3[C@@H](CO[C@@]34c3c(O)ccc(O)c3C(=O)[C@@H]41)[C@H]2O 2356806556 AGUVWXMXJZLVKP-JBVFIBNGSA-N 330.336 1.112 0 1 EDAF Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)n1 71295605 ZEAFIDLGMAIADD-UHFFFAOYSA-N 329.389 1.023 0 1 EDAF C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1cc[nH]n1 72124571 RIXVEKJKCQNAHN-OAHLLOKOSA-N 337.401 1.176 0 1 EDAF NS(=O)(=O)NCCCCCC(=O)Nc1cccc2cccnc12 40379808 IQEBALPYRTUOEG-UHFFFAOYSA-N 336.417 1.527 0 1 EDAF in-vivo CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1 95575400 NWNODCMQDYQNDW-UHFFFAOYSA-N 333.417 1.683 0 1 EDAF in-vitro COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC 238757331 BNOTVQGTWXPTHW-VUDGCMKMSA-N 338.312 1.062 0 1 EDAF CC(=O)N1C[C@H]2CCC[C@@H](N3CCN(c4ncccn4)CC3)[C@H]2C1 96063735 FFILFIVGRGWHOF-IXDOHACOSA-N 329.448 1.246 0 1 EDAF CSc1ccc(C(=O)N2CC(=O)N(CC3CC3)C[C@@H](O)C2)cc1 299851764 JMMLMFMJGYVXTP-CQSZACIVSA-N 334.441 1.464 0 1 EDAF CCCNC[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 653882373 OPXCWKOZEIXPRF-ZIAGYGMSSA-N 328.349 1.485 0 1 EDAF CCOC(=O)CC(=O)[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033894 VMCOPQWNFNANAX-VOJFVSQTSA-N 330.384 1.477 0 1 EDAF C[C@@]1(CC(=O)NCc2cccnc2)NCCc2nc3ccccn3c21 962985633 QJVNUDIFZVJULJ-IBGZPJMESA-N 335.411 1.797 0 1 EDAF C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2)C1CC1 1772643690 VQHDZPUUACJTOO-GXOWDELZSA-N 349.822 1.531 0 1 EDAF Cn1nc(C(=O)N2CC[C@@]3(CCCN(CC(C)(C)C)C3)C2)ccc1=O 15071849 AFCGZXGNMRHQSE-LJQANCHMSA-N 346.475 1.755 0 1 EDAF COc1cc2c(c(OC)c1O)CN1C[C@H](O)[C@@]23CC[C@H](OC)C[C@@H]13 15267944 RRUFHULZICOXGJ-OOFAAZBHSA-N 335.400 1.405 0 1 EDAF biogenic COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@H](C(=O)OC)[C@@H]1c1ccc[nH]1 17220861 WJVLFMVJYIMZOE-KEYYUXOJSA-N 334.372 1.397 0 1 EDAF NCc1cccc(Cc2cnc(N)c(C(=O)N=c3cc[nH]cc3)c2)c1 1857542887 OCWMQCKQPGUXEG-UHFFFAOYSA-N 333.395 1.783 0 1 EDAF CCOC(=O)[C@H]1[C@H](c2ccco2)[C@@H](C(=O)OCC)C(=O)C[C@@]1(C)O 44117 FDERVCFEOHKBSB-ZOMKSWQUSA-N 338.356 1.446 0 1 EDAF Cc1ccccc1[C@@H]1C2=C(O)OCC2=Nc2c1c(=O)n(C)c(=O)n2C 103706830 WYKIADZSLYRJCT-GFCCVEGCSA-N 339.351 1.410 0 1 EDAF COc1ccccc1[C@H](CN)Nc1ncnc2c(C(N)=O)cccc12 114346983 BNCDEGOHMGKVSC-AWEZNQCLSA-N 337.383 1.849 0 1 EDAF CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(F)c1 61926964 ZDACQRDGMYOQSW-OAHLLOKOSA-N 342.392 1.422 0 3 EDAF CC(C)=CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=C(C)CO)C[C@H]1N2C 2356573291 IIIIUNUEKKQHPF-QKPAOTATSA-N 337.416 1.581 0 1 EDAF COC(=O)C=C1[C@]2(C(=O)OC)C[C@@H]2CN2CCC3=CC[C@@H](OC)C[C@]312 2356674448 IXPXIZDMHJVFFO-QZCPTFHJSA-N 347.411 1.458 0 1 EDAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O 2356722187 ZXUQSKOTCGZCHH-RCBQFDQVSA-N 334.416 1.692 0 1 EDAF CO[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)CO[C@H]12 4222767 PQDNAWDXMHGKAS-UMSGYPCISA-N 331.290 1.616 0 1 EDAF biogenic O=C([C@H]1C[C@H](Oc2ccsc2)CN1)N1CCCN(C2CCC2)CC1 49072934 JJYBOAZIKDYOTJ-DLBZAZTESA-N 349.500 1.944 0 1 EDAF CCN1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95871322 KOPWUQGMCYCXHH-GGPKGHCWSA-N 337.423 1.739 0 1 EDAF COC(=O)[C@]1(O)OC(=O)C(c2ccc(O)cc2)=C1c1ccc(O)cc1 238788067 AHCUPDYSVNNACP-GOSISDBHSA-N 342.303 1.427 0 1 EDAF Nc1ncc(Cl)nc1CNC(=O)Nc1ccc2nc(O)oc2c1 473154279 GCDWFURQXDBRHS-UHFFFAOYSA-N 334.723 1.881 0 1 EDAF N=c1[nH]cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc-2[nH]1 587149045 LPUBHKCRVVBZHG-SECBINFHSA-N 344.325 1.511 0 1 EDAF Oc1nc(O)c2nc(-c3nc(Cl)cnc3Br)[nH]c2n1 587005167 AHUYUCJLSROKRV-UHFFFAOYSA-N 343.528 1.637 0 1 EDAF O=C(O)[C@H]1C(c2nc3c(F)cnc(Br)c3[nH]2)[C@@H]1C(=O)O 587970813 NJVYCDISWHWTNR-WHFBIAKZSA-N 344.096 1.358 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587205210 ZWMWSBMWUIZSKB-DOMZBBRYSA-N 346.391 1.365 0 1 EDAF COC(=O)C1CCN(C(=O)C[C@]2(C)NCCc3ccc(O)cc32)CC1 963328815 JJNRQQAITCFYGP-IBGZPJMESA-N 346.427 1.555 0 1 EDAF CN(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21 13820268 XKDTYIBNPUXFTI-NJAFHUGGSA-N 349.500 1.877 0 1 EDAF COc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl 4176297 WOLJHJOFYIPMCE-UHFFFAOYSA-N 330.749 1.841 0 3 EDAF CC(C)(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O 2356295105 FQUJFJQJHIJWSS-RGDJUOJXSA-N 329.828 1.588 0 1 EDAF O=C(Cn1ncc2c3ccccc3nc-2c1O)NCc1ccccn1 103536349 ZZGIZEDAPGVXMU-UHFFFAOYSA-N 333.351 1.953 0 1 EDAF CN1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1C(=O)c1ccccc1 26286036 FXZKEKAHAKDWTB-INIZCTEOSA-N 337.379 1.243 0 1 EDAF CCOC(=O)c1cnc2c(c1)c(=O)n(Cc1ccccc1)c(=O)n2C 27708683 JUOBVXRRAOMWEM-UHFFFAOYSA-N 339.351 1.320 0 1 EDAF C[C@]12CC[C@H](O)CC1=CC[C@]1(O)[C@@H]2C[C@@H](O)[C@@]2(C)C(=O)CC[C@]12O 2356617684 MTBGAAUKKFQUTN-PYJCXMSUSA-N 336.428 1.080 0 1 EDAF COc1c(O)ccc2c1=CN1C=C(O)c3cc4c(cc3[C]1C=2)OCO4 2356838275 RSGJNFKYFLPANP-UHFFFAOYSA-N 336.323 1.414 0 1 EDAF CN1CC[C@H](CNC(=O)c2cc3nc(O)c4ccccc4n3n2)C1 43010211 AQCJBKVEOQRKOD-LLVKDONJSA-N 325.372 1.270 0 1 EDAF O=C(O)[C@H](c1ccc2[nH]ccc2c1)N1CCN(c2cnccn2)CC1 95365663 KGTCKPMUAHEQME-KRWDZBQOSA-N 337.383 1.906 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cc(F)cnc3[nH]2)cc1 586947355 WRILTZCTNIYXJV-UHFFFAOYSA-N 334.376 1.790 0 1 EDAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2c1 586930370 CBRIJEWFHBEXOE-UHFFFAOYSA-N 349.368 1.860 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@]1(CC(N)=O)C(=O)O)O2 587391572 VGRINZRKYQABDR-QZTJIDSGSA-N 346.383 1.802 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(Cl)ncnc2[nH]1 586943989 DLJAQMYYEONAAK-UHFFFAOYSA-N 341.780 1.624 0 1 EDAF CC(C)Oc1ccccc1N1CCN(C[C@H]2CC(CO)=NO2)CC1 13743854 XQPJKVCGLUSCMJ-MRXNPFEDSA-N 333.432 1.733 0 1 EDAF Cn1c(=O)c2c(nc(/C=C/c3cc(F)cc(F)c3)n2C)n(C)c1=O 13826971 HXJOOEBRESDTBW-SNAWJCMRSA-N 332.310 1.419 0 1 EDAF O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1C[C@H]1CCCO1 16041442 ZDVIUYCBJXVZSX-SJKOYZFVSA-N 339.395 1.442 0 1 EDAF biogenic N=C(N)c1ccc(-c2ccc(N3CCN(CC(=O)O)CC3)nc2)cc1 3798852 JACPCZANOVDTCG-UHFFFAOYSA-N 339.399 1.239 0 1 EDAF O=c1nc2oc(-c3ccc(O)cc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 28865017 CIOYIWXQKQQFIK-NWANDNLSSA-N 344.323 1.003 0 1 EDAF O=C(N[C@H]1CN(Cc2ccccn2)CCC[C@@H]1O)c1ccc(O)cc1 2356865998 WDOFXLLPEDOFMW-ROUUACIJSA-N 341.411 1.543 0 1 EDAF CC(C)CC(=O)NC(C)(C)CC(=O)Nc1c[nH]cc(C(=O)O)c1=N 1911571563 VIHJQIPRSBZGNT-UHFFFAOYSA-N 336.392 1.462 0 1 EDAF Cc1ccc(S(=O)(=O)N2N=Cc3c(C)ccc(C)c3B2O)cc1 195062988 CIWRIYMHZJBYKX-UHFFFAOYSA-N 328.202 1.338 0 1 EDAF O=C1c2ccc(N3CCC(O)CC3)cc2-n2c1nc1ccccc1c2=O 95603953 PJKGAFHAPBRWCF-UHFFFAOYSA-N 347.374 1.891 0 1 EDAF O=C(OC[C@H]1CCOC1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377871779 OJOTYQLMNVPQBO-VIFPVBQESA-O 349.754 1.577 0 1 EDAF COCCOC(=O)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1 299851965 LISXXAOVERCDKK-BBWFWOEESA-N 334.416 1.162 0 1 EDAF COc1cccc2c3c(cnc12)CCNC31CCN(CCO)CC1 963036875 PCOOXPXAPOMWKE-UHFFFAOYSA-N 327.428 1.673 0 1 EDAF CCCCn1c(=O)c2nc(/C=C/C(=O)O)[nH]c2n(CCCC)c1=O 12405700 ZWYGMFUZAACFIF-BQYQJAHWSA-N 334.376 1.584 0 1 EDAF CC1(C)N=C(N)N=C(N)N1c1ccccc1I 17040510 JCQPGQBWRHQDJH-UHFFFAOYSA-N 343.172 1.477 0 1 EDAF C[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](O)[C@@H]1C 169370971 GLGFOGZGPWPWKD-WMFXKJRFSA-N 338.795 1.903 0 1 EDAF CN1C[C@@H]2[C@H](CCN2C(=O)C[C@@H](N)Cc2cc(F)c(F)cc2F)C1 169703956 CHZLSTXMQWLTDD-RSAASHCRSA-N 341.377 1.526 0 1 EDAF CCN1C(=O)N(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)[C@@H]2C=CC=C[C@H]21 1857598518 QLWCPWPLVQDXCL-WFDRTZIDSA-N 330.432 1.942 0 1 EDAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)C(C)(C)C)O2)no1 2356319303 WCXDSFGAGRGKJI-CFVMTHIKSA-N 340.420 1.434 0 1 EDAF Cc1c(F)c(N2CC[C@@H](N)C2)cc2c(C3CC3)cc(C(=O)O)c(=O)n12 3637714 GMIIAXIDKQUJDV-LLVKDONJSA-N 345.374 1.860 0 1 EDAF CC(=O)O[C@]12C=C(C)[C@H](O)CCC3=C[C@@H](OC3=O)C1=C(C)C(=O)O2 2356451534 JFKTTXPKRUUKKO-XNJGSVPQSA-N 334.324 1.072 0 1 EDAF CN(C(=O)C12[C@@H]3C4C5[C@@H]3C1(C(=O)C13C6C7C8C6C1C8C73)[C@@H]5[C@@H]42)C(C)(C)C 102966748 KNSWQKCIZCNLFC-XUGOVVCCSA-N 347.458 1.918 0 1 EDAF COCC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](O)[C@H]1O 2356286529 CWIQHONCBJOXIL-CDGCEXEKSA-N 333.306 1.046 0 1 EDAF O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(-c2ccccc2)s1 103282976 SUOFOXVDQKBAPR-QMMMGPOBSA-N 334.382 1.885 0 1 EDAF C[C@H]1C(=O)c2cc(O)c3c(c2[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-3 33895073 PLKATXVLQJQTSA-YQXZWREYSA-N 326.304 1.536 0 1 EDAF in-vitro CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@H](OC)O[C@H]2CN(C)[C@@H]3C1)OCO5 14679293 MWGLYQGPZVUKHO-ODCUEMAGSA-N 345.395 1.986 0 1 EDAF biogenic CCc1nc(C(=O)N(C)CC(=O)OCCc2ccccn2)cs1 82074064 NOJNKHLJNZPQFB-UHFFFAOYSA-N 333.413 1.958 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 194979055 MYEYUQQXUIDIPN-CGSDXIRZSA-N 329.396 1.152 0 1 EDAF NC(=O)Nc1sc(-c2ccccc2O[C@H]2CCNC2)cc1C(N)=O 96932955 PIXFUHWDLQWBQS-VIFPVBQESA-N 346.412 1.745 0 1 EDAF COc1cccc(-c2ccc([C@H]3[C@H]4CNCC(=O)N4[C@H]3CO)cc2)c1 95797201 FNXSKSRVFULQKU-HBFSDRIKSA-N 338.407 1.621 0 1 EDAF O=C(N1CCCCC1)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 473088479 IFTQNZORJPJVMC-YNEHKIRRSA-N 338.433 1.694 0 1 EDAF COc1ccc(CN2CC[C@@H]3[C@@H](CNC(=O)N(C)C)OC[C@H]3C2)cc1 299843162 NNTFJGAZYLCVLT-BPQIPLTHSA-N 347.459 1.803 0 1 EDAF CS(=O)(=O)NC[C@H]1OC[C@H]2CCN(CCc3ccccc3)C[C@H]21 299842037 BUUJLDHHUNOMJP-BRWVUGGUSA-N 338.473 1.115 0 1 EDAF CC(C)Oc1cc2c(cc1NC(=O)[C@H]1CCNC1)n(C)c(=O)n2C 653827657 BZOXAORJAIUXIJ-NSHDSACASA-N 332.404 1.212 0 1 EDAF Cc1ccnc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cnn12 653779554 VDBZKNFSPIXKDD-UHFLRCPYSA-N 326.400 1.707 0 1 EDAF Cc1cccnc1CNC(=O)C[C@H]1C(=O)NCCN1CC(C)(C)C 19146730 BSTATBJJXYZGGQ-HNNXBMFYSA-N 332.448 1.243 0 1 EDAF COC(=O)c1cc(-c2cnc(OC)nc2OC)c(=O)n2c1CCC2 203461065 VZZIHWJHUIDYSB-UHFFFAOYSA-N 331.328 1.055 0 3 EDAF O=C(O)C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O 6716886 HSUYTQLGVGVBSZ-QMMMGPOBSA-N 338.703 1.252 0 1 EDAF C[C@@H]1CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O 102087754 QUTDGXKWVXVWLY-GFCCVEGCSA-N 349.818 1.384 0 1 EDAF CC(=O)N(CO)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 27884005 LQCCTTRZAHZHEQ-GOSISDBHSA-N 326.396 1.712 0 1 EDAF C[C@@H]1c2n[nH]c3c(O)c4c(c(c23)[C@@H](O)[C@H]1O)C(=O)c1cccc(O)c1-4 2356751580 TUQCSNGUZSFMMS-KJOLFWFSSA-N 338.319 1.697 0 1 EDAF Cc1ccc(S(=O)(=O)n2nnnc2-c2ccc3c(c2)OCO3)cc1 73224666 AYVXCXRAKNKWER-UHFFFAOYSA-N 344.352 1.614 0 1 EDAF O=c1[nH]c2cc(CNCCCN3CCOCC3)ccc2n2cccc12 42923664 SGHVUJRJNUMGJF-UHFFFAOYSA-N 340.427 1.593 0 1 EDAF CN(C)C(=O)[C@@H]1OC2(CCN(C(=O)N(C)C)CC2)c2ccccc21 96058406 OILLXNFPHHNCDR-OAHLLOKOSA-N 331.416 1.819 0 1 EDAF Cc1cccc(N2CC(c3nccnc3N3CCC(CO)CC3)C2)n1 143553646 LWIGGIQIPOKJNT-UHFFFAOYSA-N 339.443 1.993 0 1 EDAF CN(Cc1nc2cncc(Cl)c2[nH]1)S(=O)(=O)c1cccnc1 586928418 AKAZHVIWRQXPNA-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF COC(=O)C(=O)C[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442354 KIBVKCOSWOHXSY-KZULUSFZSA-N 332.352 1.970 0 1 EDAF Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCNC2=O 1772643032 XLVHYPYVZHGWNO-UHFFFAOYSA-N 327.388 1.359 0 1 EDAF COc1ccc(CC[C@@H]2CNc3nc(N)nc(N)c3C2)cc1OC 5889407 CJJAMOWGVJUCTF-NSHDSACASA-N 329.404 1.875 0 1 EDAF Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(CO)CC2)n1 13800850 PJQIKLCVEQIEIM-UHFFFAOYSA-N 340.431 1.242 0 1 EDAF CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](C)NC(=O)Cc1ccccc1 15924785 QPWRUEVTBLYWBE-HOCLYGCPSA-N 345.443 1.107 0 3 EDAF CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 19898619 WASXVRSKFWQIIC-SUNKGSAMSA-N 346.305 1.779 0 1 EDAF COc1cccc(Cn2cc(COC(=O)N3CCOCC3)nn2)c1 203463011 ZTBKCAQSZMZSNY-UHFFFAOYSA-N 332.360 1.304 0 3 EDAF Cc1ccc(NC(=S)NNC2=c3cccc(Cl)c3=NC2=O)cc1 207724523 BPZFPAFRIXSLIS-UHFFFAOYSA-N 344.827 1.408 0 1 EDAF COC[C@H](NC(=O)Nc1cc2[nH]nc(OC)c2cn1)c1ccccn1 209316806 NJXQAUHVBPMEQP-ZDUSSCGKSA-N 342.359 1.871 0 1 EDAF NC(=S)c1cccc(-c2cn(C[C@H](O)CO)c3cc(N)ccc23)c1 1857580329 HOTRMPUTWZFHHC-AWEZNQCLSA-N 341.436 1.878 0 1 EDAF C[C@]1(C(=O)O)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@H]3[C@@]23CC[C@@]4(O)OC3)C1 2356734094 QDTFOSXXRBXCIW-LZSJBTRJSA-N 348.395 1.864 0 1 EDAF CC1(C)C=C(C(=O)NCCCNC(=O)Cc2cccs2)C(C)(C)N1 40641359 ZLIGHXZVSYWMAA-UHFFFAOYSA-N 349.500 2.000 0 1 EDAF Cc1cnc(N2CCOCC2)nc1NCc1ccc2c(c1)OCO2 82202500 RYSWFDUQQWKMSZ-UHFFFAOYSA-N 328.372 1.962 0 1 EDAF O=C1Nc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)C[C@H]12 25207928 FKDCVRKBASPFPM-CYBMUJFWSA-N 325.324 1.199 0 1 EDAF biogenic COc1ccc(-c2cnc(=N)[nH]c2)cc1S(=O)(=O)NC1CCCC1 473112589 FLILRHZCXRQTRQ-UHFFFAOYSA-N 348.428 1.786 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(F)cnc2[nH]1 586957559 BGOUZGOLQZOKDN-AWEZNQCLSA-N 336.348 1.566 0 1 EDAF CCOC(=O)CNc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587223735 FGGODLYFZBXMRF-UHFFFAOYSA-N 328.332 1.283 0 1 EDAF COc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C 13818320 AGXOYHSZGZCZCB-UHFFFAOYSA-N 328.372 1.755 0 1 EDAF COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 169361191 ZPZCRHNAIUYXKE-FGZZBPHYSA-N 338.363 1.393 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1[C@@H](OC2=O)[C@@H](O)C[C@H]2CCN(C)[C@@H]12 1857536480 MSIDVEOSXFLFBX-KWTPWCNGSA-N 333.384 1.411 0 1 EDAF Cc1ccoc1C1=NNC(=CN2CCO[C@@H](Cn3cccn3)C2)O1 1857590800 KSDWVCJNDDCCOY-CYBMUJFWSA-N 329.360 1.266 0 1 EDAF CS(=O)(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1 2356298822 DEULNFDGCLDCTN-LBPRGKRZSA-N 339.335 1.745 0 1 EDAF Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)cc3)ccnc2[nH]1 40411404 SXUNZFYJEHXSOJ-UHFFFAOYSA-N 330.413 1.775 0 1 EDAF CCNC(=O)NC(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1 136130044 RNHNBIKXRISHAD-RAXLEYEMSA-N 345.384 1.541 0 3 EDAF O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95678468 SOYBDXBXTZOLGY-JYJNAYRXSA-N 332.400 1.450 0 1 EDAF C[C@@H]1NC(=O)OC12CCN(C[C@@H](O)[C@H]1COc3ccccc3O1)CC2 253636621 UKPQYRLJFADOEL-WOSRLPQWSA-N 348.399 1.150 0 1 EDAF Cc1cc(OC[C@H](O)CN2CCOCC2)nc(-c2ccccc2)n1 299841068 XRTBNZJWLDSBNG-MRXNPFEDSA-N 329.400 1.524 0 1 EDAF Nn1cnnc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656644 KEBLJKKEALYUTL-UHFFFAOYSA-N 340.293 1.636 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@@H](O)[C@H](C)O)N1 587827497 JNTJVTKJAXVDHE-UYJGIMEYSA-N 348.212 1.266 0 1 EDAF CN1CC[C@](C)(O)[C@H]([C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)C1 962930408 XYXGRDKWDSSVGZ-HOJAQTOUSA-N 345.487 1.452 0 1 EDAF CC(C)(C)NC(=S)Nc1ccc(S(=O)(=O)NCCN)cc1 1857605993 HTGIJVDFRNQRBW-UHFFFAOYSA-N 330.479 1.009 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1cc(O)ccc1O)O2 14436305 XISYFJYTHRPHCY-LSDHHAIUSA-N 334.280 1.195 0 1 EDAF biogenic,in-vitro C[C@@H](CN(C)C)NC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1 769424 DXOVLWISKPAEDX-UGSOOPFHSA-N 332.448 1.560 0 1 EDAF CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O 4411543 LYALUJDOJBFGIU-FRRDWIJNSA-N 343.468 1.942 0 1 EDAF C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 4896360 HKODIGSRFALUTA-JBJXOKHPSA-N 335.400 1.193 0 1 EDAF in-vitro [O-][n+]1nc(NC2CCCC2)[n+]([O-])c2ccc(Br)cc21 103066491 INQZSSRJZVUCQR-UHFFFAOYSA-N 325.166 1.619 0 1 EDAF CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC[C@@H]1C(=O)O)C(=O)C2 101627357 DYGAXWJALKUPLE-HFAKWTLXSA-N 329.418 1.261 0 1 EDAF N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386887 SDCYPQLGJQGWEY-ZDUSSCGKSA-N 341.371 1.405 0 1 EDAF endogenous,in-vitro COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@@H](N3CCCC3=O)CN1CC2 58487893 INWWWTILZXHHJN-XHSDSOJGSA-N 345.443 1.325 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H]1O 2356293855 LFKJAABWAFRRTG-SYEHKZFSSA-N 333.306 1.192 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)cc1 2356746695 LUQJVGCLUMUEOY-QFHJOOASSA-N 342.395 1.027 0 1 EDAF O=C1N[C@@H](O)c2c1c1c(c3c2=c2ccccc2=N3)N=c2cc(O)ccc2=1 2356825890 HUTNLVGQKMQIOI-IBGZPJMESA-N 341.326 1.230 0 1 EDAF Cc1nc(N)c2cc(CN(C)C)cc(C(=O)Nc3cc[nH]n3)c2n1 66167132 PHDLAZOKWSFGCE-UHFFFAOYSA-N 325.376 1.557 0 1 EDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1cc(OC)cc(OC)c1 71340918 UKZBQKXUINJKEN-YJBOKZPZSA-N 348.351 1.808 0 1 EDAF Cn1c(-n2c(=O)nc3n(C)c4ccccc4n3c2=O)nc2ccccc21 211561063 DGRSYFJZVKAJEX-UHFFFAOYSA-N 346.350 1.224 0 1 EDAF OCc1cn2cc(-c3cccc(O)c3)nc(N3CCOCC3)c2n1 73314164 YIALEPQODWJRNQ-UHFFFAOYSA-N 326.356 1.431 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](C)CN2 82212404 FAZQVKDAPFOGKZ-SNVBAGLBSA-N 329.360 1.054 0 1 EDAF CC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F 40896880 UTVWWEMLIDTNMF-UHFFFAOYSA-N 348.313 1.307 0 1 EDAF C/C=C1\C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@H](OC1=O)[C@H]23 85531583 BTHCJHQOYFUIMG-PHDQZXILSA-N 337.416 1.273 0 1 EDAF biogenic,in-vitro NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2 143586976 UREAUZAZNZXBOS-UHFFFAOYSA-N 335.407 1.800 0 1 EDAF CO[C@H]1C[C@@H]2[C@@H]3[C@@H](OC[C@]3(O)C[C@H]2OC(=O)c2ccc(O)cc2)O1 95590333 ZRJKDRVMRNEAPD-PLTNMTJDSA-N 336.340 1.034 0 1 EDAF Cn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 299842711 JCPNKPRCKJXURB-IAGOWNOFSA-N 327.432 1.290 0 1 EDAF C[C@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O 299843470 SAOQIQWEXCXEMS-SUMWQHHRSA-N 335.473 1.620 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(C(=O)O)c2[nH]1 586923524 OTKRSVAEUVKKRE-UHFFFAOYSA-N 334.357 1.110 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2c(Br)cnc(Cl)c2[nH]1 586886784 CDBWJJVSRXDGKO-BYPYZUCNSA-N 334.557 1.752 0 1 EDAF O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)[C@@H]1CCOC1 11870623 IOIHFFSFZFLAIF-KGLIPLIRSA-N 325.368 1.600 0 1 EDAF CC(C)CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13536995 WVYWDXKPNFMKKR-ZIAGYGMSSA-N 343.468 1.506 0 1 EDAF COc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 13826937 MPNIDJAZNSFKDZ-CMDGGOBGSA-N 326.356 1.150 0 1 EDAF CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1Cl 169350453 LMIWYQMGDNTJDR-NEPJUHHUSA-N 337.763 1.182 0 1 EDAF CN(C)c1cc(NC2CC2)n2ncc(/C=C3\SC(=O)NC3=O)c2n1 117825093 MYRPEVBCFHHODE-YHYXMXQVSA-N 344.400 1.694 0 1 EDAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccncc2)c1 114079629 LRMLBIIGBOPUPH-UHFFFAOYSA-N 336.399 1.850 0 1 EDAF CN(C)c1cccc(CNC(=O)c2csc(COCCO)n2)c1 61925639 OQZWRVPGPFEEMC-UHFFFAOYSA-N 335.429 1.648 0 3 EDAF COC(=O)C[C@]1(O)c2nc(C)cc3cc(O)cc(c23)O[C@]1(C)OC 2356457929 FEYMLRHRUOYXEI-IRXDYDNUSA-N 333.340 1.755 0 1 EDAF CN1C[C@@H](NC(=O)C(C)(C)C)CCC[C@H](C(=O)NC2CC2)CC1=O 2356690555 CAMQUTNBCIHLBE-JSGCOSHPSA-N 337.464 1.445 0 1 EDAF CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27420016 NYJWUOYWVKEHPC-UHFFFAOYSA-N 345.374 1.972 0 1 EDAF CN(CCCN)c1ccc2c(c1)-n1c(nc3ccccc3c1=O)C2=O 28962570 QCVMFCLABZQJKV-UHFFFAOYSA-N 334.379 1.715 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@]1(O)c3ccccc3OC[C@@H]1O2 14557216 KDJHEZRWCNFWGE-UGSOOPFHSA-N 344.319 1.633 0 1 EDAF biogenic C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 43211282 PKPHZFVECLENRP-YDASVQKXSA-N 344.363 1.029 0 1 EDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCCN(C)CC2)ncc1C 82202368 WTOALMDBYWLMQZ-AWEZNQCLSA-N 335.452 1.681 0 1 EDAF CC(=O)O[C@H]1CN(C)[C@@]23C=CC=C[C@@]12c1cc2c(cc1CO3)OCO2 238782536 ZMKJASJBEHWBSJ-IPMKNSEASA-N 341.363 1.883 0 1 EDAF CC(=O)N1CCN(C(=O)O[C@@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2C3=O)CC1 263590941 IREOUUKOZTXUPZ-QKPAOTATSA-N 349.431 1.077 0 3 EDAF CCOC(=O)c1ncn2c1[C@H]1CCN[C@@H]1C(=O)c1cc(OC)ccc1-2 33899495 PCUIFSZMAIXEDE-FZMZJTMJSA-N 341.367 1.699 0 1 EDAF biogenic O=C(C1CCC1)N1CCO[C@H]2[C@H](OCCCn3cccn3)CC[C@H]21 299841728 CZGWRUXLMWPLQC-BRWVUGGUSA-N 333.432 1.848 0 1 EDAF O=C(Cc1ccsc1)N1C[C@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1 299842773 YDKKLJSMLKIHMZ-BZUAXINKSA-N 336.457 1.381 0 1 EDAF Cc1cc(C)n(Cc2ccc(C(=O)Nc3c[nH]nc3C(N)=O)o2)n1 299867288 QCAJCHGXIWFPAP-UHFFFAOYSA-N 328.332 1.216 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1 587248055 AZQFRACSINULJY-OAHLLOKOSA-N 338.433 1.168 0 1 EDAF CCCc1c(O)ccc2c1O[C@]1(CCNC[C@@H]1C(=O)OC)CC2=O 587483849 MORIHKUXPIOGII-FZKQIMNGSA-N 333.384 1.831 0 1 EDAF CCOC(=O)C1CCN(c2c(N(C)Cc3ccco3)c(=O)c2=O)CC1 5034869 BUTBLYKXTQHCEA-UHFFFAOYSA-N 346.383 1.292 0 3 EDAF COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1 13642905 ZRRVSALMQDOQAX-UHFFFAOYSA-N 342.742 1.965 0 1 EDAF CCOCC[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650134 AMSLPJFEACTIPG-MJGOQNOKSA-N 333.428 1.938 0 1 EDAF CC1=NC(=O)N[C@H](c2ccc(O)cc2)[C@H]1C(=O)OC[C@@H]1CCCO1 169690548 HOZLNKIGUOILTH-SOUVJXGZSA-N 332.356 1.956 0 1 EDAF O=C(NC/C=C/c1[nH]c(=S)[nH]c1O)c1ccc2c(c1)COC2=O 169725934 HBRQIPLYJZDMDU-OWOJBTEDSA-N 331.353 1.891 0 1 EDAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCO 4152597 FOJOQHOVNCIBPS-NVXWUHKLSA-N 344.367 1.879 0 1 EDAF O=C(O)C[C@@H](c1cnc[nH]1)N(CCc1cccs1)Cc1nc[nH]n1 28337242 PITZPBHPWJXODK-ZDUSSCGKSA-N 346.416 1.850 0 1 EDAF O=C(NC(=S)N1CCNC1=S)c1ccc(C(F)(F)F)cc1 34280144 JVYMJLKIXVPYQH-UHFFFAOYSA-N 333.360 1.910 0 1 EDAF Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1F 139775090 ZKRAGZLKIVHHHY-UHFFFAOYSA-N 348.353 1.637 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)Cc1ccco1 618014395 XTEKHLGKAKJJKD-DXCKQFNASA-N 342.399 1.446 0 1 EDAF Oc1nc(NCc2ccccc2)c2nc(C[C@@H]3COCCO3)nc-2[nH]1 586908392 ALKCWLAOHLOEHZ-GFCCVEGCSA-N 341.371 1.580 0 1 EDAF CN(Cc1nc2cccc(C(=O)O)c2[nH]1)S(=O)(=O)c1cccnc1 586928492 DDCZKPLSPHHPRE-UHFFFAOYSA-N 346.368 1.477 0 1 EDAF CCOC(=O)/C(=C/N(C)C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431080 YOUAVWUFAIQPDA-UZDHDDJOSA-N 331.368 1.820 0 1 EDAF Oc1nc(NCc2ccccc2)c2nc(C3(O)CCOCC3)nc-2[nH]1 586912637 FGHVUCCOPFGKGR-UHFFFAOYSA-N 341.371 1.620 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CN(C)N[C@H]1C(F)(F)F)O2 587383848 WRXGKNMZBJWLON-MRCXROJRSA-N 329.322 1.908 0 1 EDAF COc1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2n1 586957545 ASPXCFOHIZIHAL-HNNXBMFYSA-N 348.384 1.435 0 1 EDAF O=C(c1ccccc1)c1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1 586894009 XJCBWXYOHBAVFT-CABCVRRESA-N 326.308 1.273 0 1 EDAF COC(=O)[C@@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1cccc3c1c2CC3 587212673 CCIXOIAOVVBICR-BZNIZROVSA-N 339.347 1.819 0 1 EDAF CC[C@@]12CCCN3CC[C@]4(C(=O)c5ccccc5N4[C@@H](O)[C@H]1O)[C@H]32 1772574467 NEVFPZWOKRLCSM-ZRSRNVLSSA-N 328.412 1.386 0 1 EDAF CCN1C(=O)N(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)[C@H]2C=CC=C[C@@H]21 1857598515 QLWCPWPLVQDXCL-AQBKWJQSSA-N 330.432 1.942 0 1 EDAF Cc1oc(N)c(S(=O)(=O)c2cc3ccccc3[n+]([O-])c2N)c1C 1653553 QTKZUZALGMQWAI-UHFFFAOYSA-N 333.369 1.680 0 1 EDAF O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCC1 6732937 MFSBRWNGABEMAJ-UHFFFAOYSA-N 335.429 1.980 0 3 EDAF Cc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc2nonc2c1 9689443 RCRZQTKLYBRLGM-UHFFFAOYSA-N 337.343 1.849 0 1 EDAF CN1CCn2c3c(c(O)c2C1=O)C(=O)N(Cc1ccc(F)cc1)CC3 28826625 SHFPAIBHYHSLER-UHFFFAOYSA-N 343.358 1.617 0 1 EDAF CCN1CCN([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)CC)CC1 22585450 OTDCXZQURPNAGP-DZGCQCFKSA-N 345.534 1.755 0 1 EDAF C[C@H]1C(SCc2ccccn2)=C(C(=O)O)N2C(=O)[C@H](/C=C/CO)[C@@H]12 28014913 UPPCQLNEBCIBLE-FVMWZWRASA-N 346.408 1.636 0 1 EDAF NC(=O)C1CCN(c2nccc(-c3ccc4c(c3)OCCO4)n2)CC1 66138886 FJIMDBQFZAPZDA-UHFFFAOYSA-N 340.383 1.617 0 1 EDAF COc1ccc(CC(=O)Nc2cn(C3CC(NC(C)=O)C3)cn2)cc1 37857354 PUVVKKBHOWNLRX-UHFFFAOYSA-N 342.399 1.913 0 1 EDAF in-vitro CN(C)CCNC(=O)C[C@@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373437 UZWWSRJXEFEFAT-INIZCTEOSA-N 338.839 1.748 0 3 EDAF CC[C@@H]1CN(C(=O)c2ccc(F)cc2)CC[C@@H]1CC(=O)NCCO 25430843 KUWBZKWSPZTVKI-UKRRQHHQSA-N 336.407 1.813 0 1 EDAF biogenic COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cnc(OC)nc1OC 253636745 PLOCUWJVDGTGAX-UYTUHJIOSA-N 345.399 1.533 0 1 EDAF COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1 299828091 GVXKCJBXMDSSDN-SNAWJCMRSA-N 345.351 1.904 0 1 EDAF CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1[C@@H](C)C(=O)O 587389456 AXLRHJBFWYGOPO-BBATYDOGSA-N 344.367 1.890 0 1 EDAF CCOC(=O)C(F)(F)[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587369271 XTERPCVZOUVBLJ-QMMMGPOBSA-N 339.298 1.739 0 1 EDAF CC(C)(C)NC[C@@H](O)COc1ccc(O)c2c1C[C@@H]1OCO[C@@H]1C2 169319455 WCLDBGBXOLRXDL-LQAWEQHXSA-N 337.416 1.360 0 1 EDAF O=C(NC1CCCCC1)[C@@H]1C(=O)N[C@H](CCc2ccccc2)C1=O 169727308 VCKJRJLSUNFZNW-HZPDHXFCSA-N 328.412 1.752 0 1 EDAF CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(C)cc3)CC2)CC1 1857539664 GWKLFFRDFHVVKM-UHFFFAOYSA-N 343.431 1.155 0 1 EDAF N[C@H]1c2c(Br)sc(Br)c2C(=O)[C@H]1O 1638078 YOLIFSPBHKLMGH-UCORVYFPSA-N 326.997 1.830 0 1 EDAF Cc1ccc2nc(CO[C@H]3CN(C(=O)CCC(=O)O)C[C@@H]3F)[nH]c2c1 2356345169 KUYUXOANXRDTSK-FZMZJTMJSA-N 349.362 1.802 0 1 EDAF CO[C@@H]1C=C2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@H]12)OCO4 59860178 DITOENWBJBNZSL-WCXIOVBPSA-N 329.352 1.697 0 1 EDAF in-vitro Cc1cccc([C@@H]2C3=C(O)OCC3=Nc3c2c(=O)n(C)c(=O)n3C)c1 103663790 WIRHQHMZKXLFCS-GFCCVEGCSA-N 339.351 1.410 0 1 EDAF CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2 101906709 LGAYWKOKJKAXDV-WBMJQRKESA-N 343.445 1.508 0 1 EDAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccnnc1 117588762 LUHPGDAFZALBGK-UHFFFAOYSA-N 327.388 1.988 0 1 EDAF O=C(NC1CCCCC1)[C@H]1C(=O)N[C@@H](CCc2ccccc2)C1=O 29126952 VCKJRJLSUNFZNW-HOTGVXAUSA-N 328.412 1.752 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3ccc(C)cc3)nc2n1 21178278 MFWSIDPVLSHHOP-UHFFFAOYSA-N 341.371 1.856 0 1 EDAF CC(C)n1c(=O)n(C(=O)NCN2CCN(C)CC2)c2ccccc21 22939321 PMIDTPNNHOMCAG-UHFFFAOYSA-N 331.420 1.147 0 1 EDAF Cn1ccc2c(Br)c(=O)c3c(c-2c1)S(=O)(=O)CCN3 15211651 LJHKGWNUHSHKIQ-UHFFFAOYSA-N 343.202 1.452 0 1 EDAF biogenic COc1cc2cc3c(c(OC)c2c(O)c1C)C(=O)[C@H](O)[C@@](C)(O)C3 15256030 IERWVPRZMOYQRQ-ROUUACIJSA-N 332.352 1.722 0 1 EDAF biogenic COC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 40861986 INGYGVUVQLRPCC-HNNXBMFYSA-N 349.387 1.595 0 1 EDAF CN1CCN(c2cc(NCc3ccc(C(=O)O)cc3)nc(N)n2)CC1 45348396 BISUKAQGRPXHOK-UHFFFAOYSA-N 342.403 1.121 0 1 EDAF CCOC(=O)Cc1nc2nc(N3C[C@@H](C)C[C@H](C)C3)ccc2[nH]c1=O 82231522 UDVCGTFBJSRASI-RYUDHWBXSA-N 344.415 1.906 0 1 EDAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc(F)cc2)C1=O 96914344 LMAJIEZDWRZDCS-HNNXBMFYSA-N 326.327 1.838 0 1 EDAF Cc1cccc([C@H]2CCCN(C(=O)CN3C(=O)CCNC3=O)C2)c1 95509523 YZRHOCSESZXQHI-HNNXBMFYSA-N 329.400 1.643 0 1 EDAF C[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](O)[C@H]1C 253665699 GLGFOGZGPWPWKD-YHAQOWFVSA-N 338.795 1.903 0 1 EDAF CS(=O)(=O)NC(=O)c1cc(F)c(OC[C@@H]2CCCO2)cc1F 261083703 CEFSQBWBIKYWRE-QMMMGPOBSA-N 335.328 1.212 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc(F)c3C3(O)COC3)cnc21 1772616341 QFVKEIJJZBTHOO-UHFFFAOYSA-N 344.346 1.332 0 1 EDAF NCC(=O)N1Cc2ccc(-c3ccc(N4CCOCC4)cc3)cc2C1 1772610288 OMBLDPZKXZNIOG-UHFFFAOYSA-N 337.423 1.991 0 1 EDAF O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H]1CCCO1 12079733 MPFGZRZYFNXGKP-DZGCQCFKSA-N 325.368 1.742 0 1 EDAF Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC[C@@H](CO)C2)n1 13800845 HQJROSRFUOEOOT-GFCCVEGCSA-N 340.431 1.242 0 1 EDAF CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@@H](Cc2ccccc2)NC1=O 202216760 PZCFAJNTPKRLGN-MKRLJBPISA-N 338.411 1.905 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccncc3)[C@H]2O)cc1 2356320712 DZGCLABWJITLAK-SQNIBIBYSA-N 341.411 1.038 0 1 EDAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN(C)c1ccccc1 2356485626 NTKJRUFUZZODFI-NUJGCVRESA-N 331.460 1.596 0 1 EDAF COC(=O)C1=CCC[C@@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O 2356378185 ZALUTFUTOCLYRF-SJCJKPOMSA-N 332.308 1.690 0 1 EDAF CCOC(=O)NC(=O)C[C@@H]1C(=O)N(C)C(=O)c2ccc(Cl)cc21 3793660 ZMOSKELPUDVGCL-NSHDSACASA-N 338.747 1.699 0 1 EDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NS(=O)(=O)c2ccccc2)c1 2356286027 JNRXWEROSDFLDH-XLAORIBOSA-N 347.436 1.551 0 1 EDAF CN(C)C[C@@H]1O[C@@H](Cc2cc(CN3CCCCC3)on2)CC[C@H]1O 2356301271 SQAIKHUDACAJSL-NXHRZFHOSA-N 337.464 1.673 0 1 EDAF NCC(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 29208514 RSQFDSMBWYVGTB-UHFFFAOYSA-N 347.850 1.403 0 1 EDAF CCS(=O)(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(C)CC1 22458098 JFMSKBBKWBFBTG-OCCSQVGLSA-N 331.507 1.364 0 3 EDAF CC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1 29043056 YZPUPTZNEATUKA-UHFFFAOYSA-N 335.367 1.859 0 1 EDAF COC(=O)[C@H]1[C@@H](c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C 45286509 HAPMRZPBVFBVGL-XZDPQHSOSA-N 337.441 1.829 0 1 EDAF O=C1COc2c(cc(O)cc2[C@H](O)CNCCCc2ccccc2)N1 1911577663 SXCHMXHRTDZNST-QGZVFWFLSA-N 342.395 1.979 0 1 EDAF COc1c(C)cnc(CN2CC(=O)Nc3c(Cl)nc(N)nc32)c1C 43071346 MEWVWDLYUJAIJK-UHFFFAOYSA-N 348.794 1.691 0 1 EDAF CC(C)CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12 96065393 OCRLZLDDISHZHP-IPYPFGDCSA-N 343.449 1.013 0 1 EDAF CC(=O)N1C[C@H]2CCC[C@@H](N3CCN(c4ncccn4)CC3)[C@@H]2C1 299842265 FFILFIVGRGWHOF-BRWVUGGUSA-N 329.448 1.246 0 1 EDAF COC(=O)Cn1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nn1 587438205 NNAFWLRYGSOZBV-PIGZYNQJSA-N 343.339 1.123 0 1 EDAF COc1cc2c3c(c1)O[C@](C(N)=O)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587431222 JCCRMPIELMQQPH-SGTLLEGYSA-N 341.367 1.174 0 1 EDAF CCS(=O)(=O)c1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255071 DANQQYGXKQGPGZ-UHFFFAOYSA-N 335.385 1.362 0 1 EDAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(OCC(=O)O)cc1 587555093 NEMRIOYIEFMNIG-UHFFFAOYSA-N 327.296 1.875 0 1 EDAF CNS(=O)(=O)c1cc2sc(NC(=O)C3CC3)nc2cc1F 1857554258 GVPSDENJFMKGSB-UHFFFAOYSA-N 329.378 1.692 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C=c3ccc(O)c(OC)c3=CN1CC2 2356328603 CMWLCGRQJHEMRZ-MRXNPFEDSA-N 339.391 1.550 0 1 EDAF CC[C@@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@@H]1O 100296856 CJDRUOGAGYHKKD-OZVCKWRRSA-N 326.440 1.555 0 1 EDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1cccnc1)COC3 2356300504 XAGPQHMSTALKQD-CYBMUJFWSA-N 338.367 1.941 0 1 EDAF O=C(O)CCCC[C@H](O)[C@H](O)CCCCCC[C@@H]1CC[C@H](O)[C@H]1O 2356598744 ZYGNYPSDDFZPTR-LFRCEIEQSA-N 346.464 1.826 0 1 EDAF Cc1ccc(C(=O)CN(CCCC(N)=O)C(=O)c2ccncc2)cc1 36387402 WBGZHCOKEIERRV-UHFFFAOYSA-N 339.395 1.981 0 3 EDAF Cn1ncc2c1[C@H](Cn1cnc3c(Cl)nc(N)nc31)C[C@@H]2CO 34784521 KUEIQRLMBQHVAJ-JGVFFNPUSA-N 333.783 1.059 0 1 EDAF COC(=O)C1=CNC(=O)[C@@H]2[C@@H]1C[C@H](OC(=O)c1cccnc1)[C@H]2C 14722926 IRRSEZXMTJDATB-RCCPXBDUSA-N 330.340 1.066 0 1 EDAF biogenic Cc1nc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc2c1C 142282066 GSUJGEYMUQOWQA-UHFFFAOYSA-N 340.435 1.563 0 1 EDAF CCC(=O)NC[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CCC1 95895844 USKATFAIQYPQIB-JZXOWHBKSA-N 330.428 1.668 0 1 EDAF O=C1CC[C@H](C(=O)Nc2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)NN1 618014586 ZSMANVXUOYAXLD-OTAOWBFXSA-N 343.431 1.599 0 1 EDAF Cc1ccc(N2CC[C@H]3CN(C(=O)c4ccn(C)n4)C[C@@H]3C2)nn1 299843811 YODVBFNUPRBQQP-KBPBESRZSA-N 326.404 1.117 0 1 EDAF O=C(O)CCN(CCc1nc2cnncc2[nH]1)Cc1ccccc1 587193180 CYHYOOVDRJAVBD-UHFFFAOYSA-N 325.372 1.872 0 1 EDAF CCOC(=O)c1cnn(C)c1[C@@H]1NCCc2nc3ccccn3c21 962981236 FOAUOFFJYSCDHA-AWEZNQCLSA-N 325.372 1.480 0 1 EDAF CCN1C(=O)[C@H]2[C@H](c3cccc(F)c3)N[C@@](CC)(C(=O)OC)[C@@H]2C1=O 12496282 OFRUCNWWBRLFDL-KHSSZTOVSA-N 348.374 1.413 0 1 EDAF CCCC(CCC)c1onc(OCC(=O)O)c1C[C@@H](N)C(=O)O 13755618 VNONZAHCWRRWGD-LLVKDONJSA-N 328.365 1.776 0 1 EDAF O=C(OCc1cn(Cc2ccc(F)c(F)c2)nn1)N1CCOCC1 203463138 WTBYJAKJEXKOCS-UHFFFAOYSA-N 338.314 1.573 0 3 EDAF Cc1cc(OCc2nc(N3CCN(C)CC3)[nH]c(=N)n2)ccc1Cl 1857583337 CCISGKKJVBOKKE-UHFFFAOYSA-N 348.838 1.577 0 1 EDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC 7998333 NCQCXDWCUSQRSR-HKRAXMBVSA-N 349.427 1.477 0 1 EDAF COc1ccc(C2=C(C)C(NC[C@@H]3CCCO3)=NS2(=O)=O)cc1 21525880 VTTIFSFVODJPEX-AWEZNQCLSA-N 336.413 1.937 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cccc(F)c3)[C@@H]2O)c1 2356294238 ATFZCTUDMSSPIU-NRKLIOEPSA-N 333.363 1.146 0 1 EDAF O=C(Cc1ccccc1)Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1 103166914 IULORPIYOOGGFV-HNNXBMFYSA-N 340.404 1.750 0 1 EDAF O=S(=O)(Nc1ccccc1)NS(=O)(=O)Nc1ccccc1 28009116 KPHRBTZWODVYRA-UHFFFAOYSA-N 327.387 1.290 0 1 EDAF COCc1nc(Br)c2c(Br)nnc(O)n12 29461847 HLZSKZRTIFSKMT-UHFFFAOYSA-N 337.959 1.501 0 1 EDAF CC[C@@H](C)[C@H](N)C(=O)OC[C@H]1CC(c2ccc(O)c(OC)c2)=NO1 28018444 USBBEQUJNXRDOQ-SIVJFFJCSA-N 336.388 1.810 0 1 EDAF CCOC(=O)/C(O)=C(/C(=O)OCC)n1c(C)[n+](C)c2ccccc21 32067902 QAZPFGOIVJZSDM-UHFFFAOYSA-O 333.364 1.627 0 1 EDAF O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95678470 SOYBDXBXTZOLGY-BZUAXINKSA-N 332.400 1.450 0 1 EDAF O=C(Cc1ccccc1)NCCc1nc2c(S)nc(S)nc2[nH]1 587227914 BJKGKMFJSATLLS-UHFFFAOYSA-N 345.453 1.832 0 1 EDAF CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCOCC1 208600567 HQONXBAIXOPITF-UHFFFAOYSA-N 332.408 1.143 0 1 EDAF O=C(O)Cc1nnc2n(Cc3ccccc3)c3ccccc3n2c1=O 12343978 GXYLQKGHRLRVOB-UHFFFAOYSA-N 334.335 1.720 0 1 EDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1S2(=O)=O 13606104 INCGQOVLWXRSMB-UHFFFAOYSA-N 337.378 1.025 0 1 EDAF CC(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]cnc3n2)C1 168862742 OFRVAFOVYLWNEK-GFCCVEGCSA-N 337.387 1.838 0 1 EDAF CN1CC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)OC1=O 28761957 ACSVUVRYXSVGSU-CZUORRHYSA-N 348.399 1.104 0 1 EDAF C[C@@H](N)C(=O)N[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)O 27651624 OIWKDIKMWRKQDH-DYVFJYSZSA-N 326.396 1.737 0 1 EDAF O[C@H]1[C@H](Oc2ccccc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1 2356820435 FKWIBBBONPXVFN-WKULXVSPSA-N 328.368 1.103 0 1 EDAF CN1C(C(=O)Nc2ccncc2)=C(O)c2sccc2S1(=O)=O 40720444 IZVBNMMLJKKQSI-UHFFFAOYSA-N 337.382 1.643 0 1 EDAF C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCNCC1 82083425 GNNLVGXOPJOHFB-LLVKDONJSA-N 348.428 1.343 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccccc1 195439693 SPMAHTVCNJFVHN-KFZJALRRSA-N 339.347 1.220 0 1 EDAF CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4 45365718 UQLNRMGVZGTTCH-XFWGSAIBSA-N 343.423 1.819 0 1 EDAF COc1ccc([C@H]2c3ccc(O)cc3O[C@@H]3NC(=O)N=C(N)[C@H]32)cc1 195382656 JOCZQSNNSSPRJD-UXLLHSPISA-N 339.351 1.948 0 1 EDAF CCCS(=O)(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@H]21 299843156 NLTQUCVTOPMHTJ-RBSFLKMASA-N 326.418 1.432 0 1 EDAF N=C(N)NC(=O)c1cnn(-c2cc(O)nc3ccccc23)c1C1CC1 299853879 RLQNXQVTWMHQHR-UHFFFAOYSA-N 336.355 1.627 0 1 EDAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnn3)c2)c1 653912851 HJEXHTSTARDCNB-UHFFFAOYSA-N 349.350 1.802 0 1 EDAF Nc1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1CC(=O)O 587250472 VECWNCJMJQFSRY-UHFFFAOYSA-N 348.160 1.943 0 1 EDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(O)c2[nH]1 586959035 NKAJWATTXCRZMG-OAHLLOKOSA-N 333.369 1.737 0 1 EDAF COc1cc([C@@H]2CC(=O)CC(=O)[C@H]2n2cncn2)cc(OC)c1OC 958006914 IOXPIUJJSICLPH-LRDDRELGSA-N 345.355 1.561 0 1 EDAF CC(C)c1nn(C)c2c1[C@H](c1cccc(S(N)(=O)=O)c1)NCC2 962906310 FMVBYIDLDGNZOO-INIZCTEOSA-N 334.445 1.426 0 1 EDAF CC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 13580743 TZTWHGNQXQXGGR-UHFFFAOYSA-N 336.307 1.252 0 1 EDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C\Br)[C@H]2SC1 13740793 LEADWAGQWAFRFE-CYZOPGGISA-N 348.174 1.082 0 1 EDAF COc1ccc([C@@H]2CCN(C(=O)C(N)=O)C2)cc1OC1CCCC1 13741092 CRNUKFLSKKAMRQ-CYBMUJFWSA-N 332.400 1.818 0 1 EDAF O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2 13581899 BBUDQLKRZPRPFD-LLVKDONJSA-N 340.342 1.901 0 1 EDAF in-vivo CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2 1489476 MCDSJUABDMOEGY-GFCCVEGCSA-N 349.385 1.421 0 1 EDAF O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCCC1 4479654 FHGVMUUYPOZNRH-CYBMUJFWSA-N 345.399 1.759 0 3 EDAF C[C@@H]1OC(=O)C=CC[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C=C[C@H]1O 2356378596 QTVMZKJQTJNPJL-FVCCEPFGSA-N 326.345 1.049 0 1 EDAF CNC(=O)[C@H](c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NC(C)(C)C 2356298983 OINNRSOCHLZRFF-CVEARBPZSA-N 347.459 1.861 0 1 EDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cccnc3nc2-1 26402246 CGNCUQQBPHHDIB-IBGZPJMESA-N 349.346 1.475 0 1 EDAF CCC[C@@]1(C(=O)OCC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150395 NLZNOCHSXSJILW-SFDCBXKLSA-N 334.372 1.257 0 1 EDAF C[C@H]1COc2c(N3C[C@H](N)[C@H]3C)c(F)cc3c(=O)c(C(=O)O)cn1c23 28226171 WLVUDWNXOTWOTB-SXMVTHIZSA-N 347.346 1.328 0 1 EDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 3871658 AVDLWYHBABSSHC-CHWSQXEVSA-N 329.441 1.260 0 1 EDAF biogenic,in-vivo Cc1csc2c(=O)n(Cc3ccc(S(N)(=O)=O)cc3)cnc12 32509045 QYLCAZGWUOLQPW-UHFFFAOYSA-N 335.410 1.462 0 1 EDAF O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1CC1CCOCC1 73197568 WYZYMIDBGQLLNH-UHFFFAOYSA-N 326.356 1.919 0 1 EDAF COc1ccc(C(=O)Cc2ccncc2)n2nc(C3(CO)CC3)nc12 139763403 DXSMZHHSVJSGHW-UHFFFAOYSA-N 338.367 1.582 0 1 EDAF NC(=O)CC[C@H](C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O 49054056 RPNGWUUSNBCZHE-GFCCVEGCSA-N 326.308 1.155 0 1 EDAF CS(=O)(=O)N1Cc2cc(Br)ccc2-n2nncc2C1 199735747 YBSHSTPBAMORQE-UHFFFAOYSA-N 343.206 1.305 0 3 EDAF COCCN1C(=O)CC[C@@]1(C)c1nnnn1-c1c(C)cccc1C 199214792 MTQXPRHTMWPYSN-KRWDZBQOSA-N 329.404 1.763 0 3 EDAF Cc1nc(CN2C[C@H]3C[C@H](C(=O)NCC4CC4)N(C)[C@H]3C2)cs1 96063694 AEXXHNGGHBEPAV-BMFZPTHFSA-N 334.489 1.482 0 1 EDAF Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1 95921102 FVCUZJIKIIWHJD-HNNXBMFYSA-N 331.420 1.319 0 1 EDAF in-vitro CCOC(=O)C[C@H](Cc1ccc2c(O)nc(O)nc2n1)C(=O)OCC 587559755 NJCGIPPHZGALIR-VIFPVBQESA-N 349.343 1.111 0 1 EDAF CC1=C(c2ccc3nc([C@H](O)C(C)(C)CO)[nH]c3c2)NNC(=O)C1 586902145 ZSIVMDYQUITIFB-HNNXBMFYSA-N 330.388 1.370 0 1 EDAF NS(=O)(=O)c1cccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587087618 FAIMYIMGMKTHNE-QMMMGPOBSA-N 342.371 1.960 0 1 EDAF C[C@@H]1N[C@@H](c2ncccn2)NC(=O)[C@@H]1CC(=O)NC1CCCCCC1 207829806 QIHZSYZEFHLFCA-DXCKQFNASA-N 345.447 1.428 0 1 EDAF COCC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)C2CC2)[C@@H]1c1ccccc1 2356289153 QSENYFPILCRJHK-LNLFQRSKSA-N 346.427 1.252 0 1 EDAF CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1ccc(CC(=O)O)cc1 113013417 VMSMGPBEDMQSBC-SAHAZLINSA-N 331.261 1.334 0 1 EDAF COCCn1ccnc1CN1CCc2[nH]cnc2[C@@H]1c1ccccn1 67447300 SBTABYGXAZUDFV-SFHVURJKSA-N 338.415 1.795 0 1 EDAF COCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C 61944723 NTXNDOMLBYBINQ-HNNXBMFYSA-N 343.445 1.662 0 3 EDAF CC[C@]12O[N@]1[C@H]1C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@H]2[C@H]1CO3 2356454553 PETWEMKQBDXKQQ-OLFYTIOGSA-N 342.395 1.993 0 1 EDAF C[C@@H]1c2n[nH]c3c(O)c4c(c(c23)[C@H](O)[C@H]1O)C(=O)c1cccc(O)c1-4 2356751581 TUQCSNGUZSFMMS-UYECCCJLSA-N 338.319 1.697 0 1 EDAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]34C)[C@H]1CCC2=O 2356756046 ONHQGXIEYFYVDF-WVJYCANYSA-N 338.444 1.016 0 1 EDAF O=C1N[C@H](c2ccccc2)C(=O)N1C[C@H](O)COc1ccccc1 66075640 ZBGHOJHONUVRAZ-GOEBONIOSA-N 326.352 1.719 0 1 EDAF CC(C)CN1C(=O)COC[C@@H](NC(=O)OCc2ccccc2)C1=O 29045353 QDTJTPAPYUPEDE-CQSZACIVSA-N 334.372 1.323 0 1 EDAF O=C1c2c(O)ccc3c2[C@H](c2ccc(O)c4c2[C@@H]3[C@@H]2O[C@@H]2C4=O)[C@@H]2O[C@H]12 14417577 CJGDIPRCPKGNLW-VPLSAVARSA-N 348.310 1.602 0 1 EDAF biogenic Cn1cc([C@@H](NC(=O)c2cnc3c(c2)CCCC3)C2CC(O)C2)cn1 230475420 LUZFCSCPKDKDJL-AUCFXJAVSA-N 340.427 1.936 0 1 EDAF CCn1c2ncnc3c(ncn3Cc3ccc(OC)cc3)c-2nc1=O 95583970 RXVHRDBRLQSQLO-UHFFFAOYSA-N 336.355 1.565 0 1 EDAF COc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O 377797788 BUJZBUWWPBMRDV-UHFFFAOYSA-N 343.104 1.343 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 587232093 SYFJNYCKRZYEIE-NWDGAFQWSA-N 344.415 1.698 0 1 EDAF O=S(=O)(NCCc1nc2cccnc2[nH]1)c1ccc(Cl)nc1 586942860 QRMSKRHYXUBGDM-UHFFFAOYSA-N 337.792 1.527 0 1 EDAF CCCC[C@]1(C(C)=O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211247 BMTFHNHYDKVOTN-DEYYWGMASA-N 344.415 1.142 0 1 EDAF COCCn1ccnc1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963510165 OWHNJPZULKGMRZ-WFASDCNBSA-N 331.372 1.232 0 1 EDAF CN1C(=O)NC(=O)[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)C1=O 1772603844 WTBQJDFKGHUUMY-MRVPVSSYSA-N 330.127 1.256 0 1 EDAF CCCCOC(=O)c1ccc(NC(O)=C2C(=O)NC(=O)NC2=O)cc1 15952736 CPFICCIWLWOBHE-UHFFFAOYSA-N 347.327 1.191 0 1 EDAF NC(=O)c1cccc2c(=NCc3cc(C(F)(F)F)ccn3)[nH]nnc12 1857766981 MPLOHKAGSXJQPD-UHFFFAOYSA-N 348.288 1.572 0 1 EDAF COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1OC 7519 NEYWXHQYBGGVGI-UHFFFAOYSA-N 326.360 1.974 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCc2ccccc2C1 4077819 NLXQHXJNOOXSLI-MHGIMSBQSA-N 336.391 1.378 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@H]1CCC[C@H]1C(=O)O 27750319 SBVCLWGIUHSDRS-UONOGXRCSA-N 334.372 1.194 0 1 EDAF CCOC(=O)c1cnn2c1n[n+]([O-])c1cc(C(F)(F)F)ccc12 64448737 JUKOYPFKAZQKQZ-UHFFFAOYSA-N 326.234 1.711 0 1 EDAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356846040 OJRIVZRKOGCYKY-ARAMWXOYSA-N 347.459 1.805 0 1 EDAF NS(=O)(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1 26647356 OXIUKTHOUXQDJR-UHFFFAOYSA-N 327.369 1.930 0 1 EDAF O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)cc3)ccn12 73316739 KOFJXLFVCMNTSJ-UHFFFAOYSA-N 328.347 1.520 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@]1(O)c3cccc(O)c3OC[C@@H]1O2 13378586 ZVSXALWTWGTZSP-UGSOOPFHSA-N 344.319 1.639 0 1 EDAF biogenic C[C@H]1Cc2cc3nc(CCCN4CCOCC4)n[n+]([O-])c3cc2C1 40413075 IABHDRNSUCTYBQ-ZDUSSCGKSA-N 328.416 1.263 0 1 EDAF O=c1cc(N2CCOCC2)[nH]c(Cc2nc3c(F)cccc3o2)n1 84654319 VPBNCXUQXJGYFV-UHFFFAOYSA-N 330.319 1.478 0 1 EDAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2c2n[nH]cc2C[C@]3(O)[C@H]1C5 195267587 VGCJASRZUDMBDW-BTPDRXCOSA-N 325.368 1.034 0 1 EDAF CCCCOc1nc(N)c2[nH]c(=O)n(CCC3CCNCC3)c2n1 146654098 XBBQKNPHBAAXHA-UHFFFAOYSA-N 334.424 1.270 0 1 EDAF O=C1N[C@H]2CCN(C(=O)C3CCC3)[C@H]2C(=O)N1c1ccc(F)cc1 25423410 FCVTWIHQGHYNBQ-UONOGXRCSA-N 331.347 1.652 0 1 EDAF biogenic CCS(=O)(=O)NCCCc1nc2cc(Br)cnc2[nH]1 586942333 KCNMHYOBRZZJAM-UHFFFAOYSA-N 347.238 1.592 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cnnc(O)c3[nH]2)s1 587024330 VTDUVSIMBVTBEI-UHFFFAOYSA-N 349.376 1.848 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(=O)O)cccc3[nH]2)c1 586935599 IVHAZPXBIKRGTI-UHFFFAOYSA-N 348.384 1.943 0 1 EDAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cnncc2[nH]1 587204556 ZWKWRDZXUWTSPA-NSHDSACASA-N 341.327 1.795 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C(N)=O)cc2[nH]1 587229509 BGMVSFRVMUEKQV-CHWSQXEVSA-N 344.415 1.698 0 1 EDAF C[C@@H](O)c1nccc(N2CCN(c3nc4ccncc4o3)CC2)n1 13472172 UWWBAIISPZUBBA-LLVKDONJSA-N 326.360 1.393 0 1 EDAF CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)O 16043070 KTENWUOGPYYYTE-JDNHERCYSA-N 347.367 1.965 0 1 EDAF biogenic CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)c(F)c1 27308577 FOZGYUAGUMMZDQ-UHFFFAOYSA-N 327.335 1.346 0 1 EDAF O=C([C@H]1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 71318461 DDRWLXCQGHGFRU-FTEYMNFISA-N 343.471 1.227 0 1 EDAF Nc1nc(N2C[C@@H]3CCN[C@@H]3C2)c2oc3ncc(Cl)cc3c2n1 73159447 GBBJIFKAMARINI-OIBJUYFYSA-N 330.779 1.805 0 1 EDAF O=C(O)Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1 40935012 JIKIRBNTRURZIH-UHFFFAOYSA-N 340.382 1.183 0 1 EDAF O=C(O)[C@@H](c1ccc2[nH]ccc2c1)N1CCN(c2cnccn2)CC1 95365664 KGTCKPMUAHEQME-QGZVFWFLSA-N 337.383 1.906 0 1 EDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CC(=O)O 261143950 NNXMMDLIBQXLIJ-IXYNUQLISA-N 347.367 1.323 0 1 EDAF CN(C)CCN1CCO[C@H]2CCN(C(=O)c3cccs3)CC[C@H]21 299842750 XBEZEPUQFBABCQ-CABCVRRESA-N 337.489 1.615 0 1 EDAF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2C[C@@H]1O 299827470 JYDLHDBFEPZUPQ-BGPVHYFNSA-N 335.444 1.889 0 1 EDAF N=c1[nH]c2nc(CNC(=O)c3cc4c(s3)CCC4)nc-2c(Cl)[nH]1 587035475 UTPASKANSRPARK-UHFFFAOYSA-N 348.819 1.851 0 1 EDAF CC(C)(C)OC(=O)N=c1[nH]nc(Cc2nc3cc(N)ncc3[nH]2)s1 587023826 JPCFFQHCUJZYGF-UHFFFAOYSA-N 347.404 1.751 0 1 EDAF Cc1ccc(N2CN=c3s/c(=C/c4cccnc4)c(=O)n3C2)cc1 5812555 FTAWCKWWHWODOW-CXUHLZMHSA-N 336.420 1.497 0 1 EDAF COCCNc1nc2nonc2nc1N1CCC[C@@H]1c1nccs1 13596022 MQWICONKKSQACM-SECBINFHSA-N 347.404 1.869 0 3 EDAF COCCNC(=O)[C@@]1(C(F)(F)F)C[C@@H](CCCO)CCCO1 13829159 FLWDBHQGEJOVJQ-WCQYABFASA-N 327.343 1.639 0 3 EDAF NC(=O)c1ncn2c(=O)n(C(c3ccccc3)c3ccccc3)nnc12 139354980 DXNOWIYFOOFLLV-UHFFFAOYSA-N 346.350 1.023 0 1 EDAF C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F 12698 ORHUFIOIUIPUTP-KRTXAFLBSA-N 349.337 1.849 0 1 EDAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCO 4049507 VEEOXGQNDQIRFX-SJLPKXTDSA-N 340.379 1.896 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccnc2)[C@H]1O)Nc1ccccc1 2356287554 LLOMGTSPXDDZDW-YESZJQIVSA-N 342.399 1.121 0 1 EDAF CCN1C[C@H](CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c21 29559573 HJXOTJSRBNRVMW-GFCCVEGCSA-N 343.431 1.231 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](C)OC(=O)CC[C@@H](OC(C)=O)[C@@H]1O 2356728523 MAWJKQOOBBFFLI-XQCUEUFKSA-N 326.345 1.049 0 1 EDAF C[C@H](NS(C)(=O)=O)c1c(-c2ccc(F)cc2)noc1C(=O)O 2356774721 BZOLREXKBVIDFK-ZETCQYMHSA-N 328.321 1.789 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCC3CC3)nn2)nc1 2356876140 ZHULETCZXVNESV-VQHPVUNQSA-N 327.388 1.047 0 1 EDAF CCC(=O)N1CCC[C@](C)(C(=O)NS(=O)(=O)c2cccs2)C1 61902551 OHFXRFIDVHZFLU-AWEZNQCLSA-N 344.458 1.592 0 3 EDAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(C(=O)OC)cc2)CC1 61897928 DZGUQHLQSGNBEJ-ZDUSSCGKSA-N 332.400 1.852 0 3 EDAF CC(C)n1c(C(CO)CO)nc2c(Nc3cncnc3)ncnc21 95597528 SQVRWWDOKKXDNA-UHFFFAOYSA-N 329.364 1.009 0 1 EDAF CC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1 25410173 VMFFMDLPVPFDPI-HZPDHXFCSA-N 347.390 1.988 0 1 EDAF biogenic COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@@H](OC)CO[C@@H]1O2 238736489 FTVIXJJOYJIILO-GEWABHDNSA-N 344.319 1.778 0 1 EDAF CC(=O)NCc1ccnc([C@@H]2CCCN2Cc2ncccc2F)n1 257322670 WGXZIJKPFSGARI-INIZCTEOSA-N 329.379 1.984 0 1 EDAF O=S(=O)(C1CC1)N1CCC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 473248290 MVPDFTVBUCSPLN-SNVBAGLBSA-N 346.416 1.277 0 1 EDAF Oc1nc(O)c2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2n1 587084390 ACZNTZADGRBEDN-UHFFFAOYSA-N 347.766 1.592 0 1 EDAF NS(=O)(=O)c1cccc2nc(Cc3csc4nccn34)[nH]c12 587040386 KEZBRZKQPYCYKM-UHFFFAOYSA-N 333.398 1.510 0 1 EDAF Nc1nc(O)c2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2n1 587108599 DWLHYVXRIBPMGV-UHFFFAOYSA-N 339.233 2.025 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cnccc3[nH]2)cc1 586931467 DGCLDZAEILQMDY-UHFFFAOYSA-N 332.385 1.787 0 1 EDAF CS(=O)(=O)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772603375 JMWSBGOLHAPDGJ-XYPYZODXSA-N 333.417 1.924 0 1 EDAF CCN(CC)CCCNC(=O)C[C@H]1Oc2ccc(C)cc2NC1=O 5069716 LYAYWBUMVXVDBT-MRXNPFEDSA-N 333.432 1.933 0 3 EDAF aggregator O=C(c1ccc2ccccc2c1)[C@H]1CCCN(C(=O)Cn2cnnn2)C1 12030406 JIAQYCNBWGMFDE-KRWDZBQOSA-N 349.394 1.948 0 1 EDAF O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O 1857615853 RDJVGIGMQKDCAS-UHFFFAOYSA-N 333.347 1.767 0 1 EDAF Cc1cccc(CCN2C(=N)NC[C@@H]2CCCCN2CCNC2=N)c1 1857752766 OLBBHNAOWVGORE-KRWDZBQOSA-N 342.491 1.756 0 1 EDAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccnc1 101725549 YWDLIGCZTLDFJZ-COOUDCDJSA-N 342.355 1.133 0 1 EDAF O=C(NC1CC1)c1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)S2 20724207 KEOJETIEAPFPHJ-INIZCTEOSA-N 333.413 1.281 0 1 EDAF O=S1(=O)CCO[C@H](CO)CN1Cc1ccc(Cl)c(Cl)c1 61944765 UBZNCIOPQJPYPX-JTQLQIEISA-N 340.228 1.516 0 3 EDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1 2356730713 CSXSHLHIKWUKRQ-TVFCKZIOSA-N 342.443 1.437 0 1 EDAF C[C@@H]1C=CC=C[C@@H]2O[C@H]3[C@H]4[C@@H](C=C[C@H](C=CC(=O)NC1)[C@@H]24)C[C@H]3O 2356799487 UMVKTYCOYYLLPX-PGGJKOROSA-N 327.424 1.988 0 1 EDAF CCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356854535 RPVCGEQIMSTRTM-KBRIMQKVSA-N 331.464 1.610 0 1 EDAF COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@@H](C)CN2 82212101 UXXMMURBOVRMTO-JTQLQIEISA-N 338.408 1.018 0 1 EDAF COC[C@@]1(C)O[C@](C)(n2cnc3c(N)ncnc32)C(C)(C)[C@]1(C)N 95535497 AZOQTOZJBGSAPA-PMPSAXMXSA-N 334.424 1.260 0 1 EDAF O=C(CC1CC1)N[C@H]1CN(Cc2ccncc2)C[C@H]2CCCO[C@@H]12 299843428 RMMWUDBYIGGCOQ-ZIFCJYIRSA-N 329.444 1.977 0 1 EDAF COc1cccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12 586928436 BGKDKSXRGMEVAN-UHFFFAOYSA-N 332.385 1.787 0 1 EDAF CCOC(=O)CNC(=O)N1CCC[C@@H](N(C)CCc2ccccc2)C1 11818129 IVEUTSAGFYUXJB-QGZVFWFLSA-N 347.459 1.898 0 3 EDAF Cc1ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 13517072 JRDUHJWDRYKTQG-KYEGSCETSA-N 329.352 1.674 0 1 EDAF CCCCC[C@H](O)c1cn(C/C=C2\OC(=O)C(OC)=C2OC)nn1 169327672 GTLNPJQKQDWRIZ-OEMOTLHWSA-N 337.376 1.837 0 1 EDAF O=C(O)Cn1cc(O)n(Cc2nc3c(Cl)cccc3s2)c1=O 169715178 WKJVVLRBKXSPPP-UHFFFAOYSA-N 339.760 1.751 0 1 EDAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3ccccc3)c2s1 58583235 VKYOCXZBBBZGFZ-AWEZNQCLSA-N 346.408 1.997 0 1 EDAF COc1cc(C(=O)O)cc2c1C[C@](C)([C@H]1CC[C@](C)(O)[C@H](O)C1)O2 26486576 BARIUSXFQCXOMN-PHTTXTFCSA-N 336.384 1.999 0 1 EDAF O=C(/C=C/c1ccccc1)N[C@@H](CO)NC(=S)Nc1ccccn1 28342628 ATLRFALSVUCNQM-BOLDSZDNSA-N 342.424 1.516 0 1 EDAF CC1(C)[C@@H]2[C@H](O)C(=O)[C@H]3C[C@@H](C(=O)O)CC[C@H]3[C@@]23CO[C@@H]1CC3=O 2356522878 XLWLLHXGWCWQSW-TXHKZIDFSA-N 336.384 1.048 0 1 EDAF O=C1C[C@H]2[C@@H]3CCN(c4ccc(CCO)cc4)[C@@H]3[C@H]1[C@@H]1OCC[C@]21O 2356543269 MYHKJABAUFWFKY-MWTXUKJESA-N 343.423 1.155 0 1 EDAF CC1(C)Oc2ccc(C3=NCCN3)cc2[C@@H](N2CCCC2=O)[C@@H]1O 27556689 ROASKEMGCFJFTO-CVEARBPZSA-N 329.400 1.232 0 1 EDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]4C3)nc(N3CC4CC3C4)n2)cn1 221244745 MGLHFNAIGIEWPO-ATJQQHLPSA-N 335.415 1.571 0 1 EDAF NC[C@@H]1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1 82155052 XYTDDDZEIXYDNO-CQSZACIVSA-N 339.399 1.281 0 1 EDAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ncccc1O 84756848 RNUHWXYBVBNDBQ-ZDUSSCGKSA-N 325.324 1.694 0 1 EDAF COCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](C)CN2 82211205 WXHQNIUIJGJUSE-LLVKDONJSA-N 348.378 1.394 0 1 EDAF N=c1nc2c(c[nH]1)C[C@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 473089760 LVIIKCXMLIYKGQ-SSDOTTSWSA-N 326.187 1.811 0 1 EDAF Fc1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@H]32)nc1 299842743 WUPNDRGYQYYBHI-BZUAXINKSA-N 336.411 1.464 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nnn(C)n2)N1 587757262 GPHPZDOPVWCQQS-UPONEAKYSA-N 326.173 1.735 0 1 EDAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(F)c(F)cc2[nH]1 586922931 DZZJOTIRUNEOLB-UHFFFAOYSA-N 326.328 1.690 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3c(N)ncnc3[nH]2)CCC(=O)CC1 587234857 XVABAONCOOPPMT-UHFFFAOYSA-N 346.391 1.798 0 1 EDAF C[C@]1([C@@H]2CCCS2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215502 ATUSCQBHLBMAEW-MRHIQRDNSA-N 346.456 1.278 0 1 EDAF Cc1c(O)ccc2c1[C@@]1(CC(=O)NC3(CCC3)C1)N[C@H](C(=O)O)C2 963487058 AYEAZDNZINCVIP-SGTLLEGYSA-N 330.384 1.328 0 1 EDAF NCc1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]2[C@@H]6C2(OCCO2)[C@H]53)cc1 1857534005 QCDMXSAWAIIPTD-NFKOFEEASA-N 338.451 1.734 0 1 EDAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)C(C)(C)C)O2)no1 2356319304 WCXDSFGAGRGKJI-NWANDNLSSA-N 340.420 1.434 0 1 EDAF C[C@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@@H]1C(=O)NC1CC1)O2 4142124 HXKGNBCWSGTZND-LPWQTFTOSA-N 338.407 1.637 0 1 EDAF COc1nc(OC)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1 4411494 NOYDEJJJQUDMAS-UHFFFAOYSA-N 347.375 1.015 0 3 EDAF CC(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCOCC2)n1 2356289740 YOIKGZKBCVULBD-BSDSXHPESA-N 349.475 1.269 0 1 EDAF OCCN(CCO)c1nc2ccccc2n2nc(-c3ccco3)nc12 29124082 OLWQHPHBKHEXGJ-UHFFFAOYSA-N 339.355 1.329 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)C3CCCC3)[C@H](O)[C@@H]2O)n1 2356293098 CEGXAOPPWUMKIQ-DIECFANBSA-N 334.416 1.186 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccccc3)[C@@H]2O)c1 2356295134 FUNYWRPTJNREPV-OWYFMNJBSA-N 344.371 1.039 0 1 EDAF COC(=O)c1ccc2nc(CO[C@@H]3CN(C(C)=O)C[C@H]3F)[nH]c2c1 2356314327 BEIRCABJWKLKIX-BXUZGUMPSA-N 335.335 1.435 0 1 EDAF COC(=O)[C@H]1C[C@@](O)(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2N1 73386177 NIJBZHMMNZKAQQ-UHLUBPPHSA-N 349.170 1.293 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2CCO 36177191 ZRAGLNJSRSYZFF-FXUDXRNXSA-N 333.384 1.230 0 1 EDAF O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccccc1C(F)(F)F 95920812 AWIYFELWZKLJAG-UHFFFAOYSA-N 328.246 1.565 0 1 EDAF in-vitro COc1ccc(S(=O)(=O)Cc2nc3c(Cl)ncnc3[nH]2)cc1 586919972 BHHHMGAGQHEMQD-UHFFFAOYSA-N 338.776 1.989 0 1 EDAF COc1cc2c3c(c1)O[C@@H](CCCNS(C)(=O)=O)[C@@H](C2)C3=O 587451768 ZQWSZTLRVCBKQM-NEPJUHHUSA-N 325.386 1.141 0 1 EDAF COC(=O)COc1ccccc1-c1ccc2c(O)nc(O)nc2n1 587553528 CAWQNBLQWAFHAK-UHFFFAOYSA-N 327.296 1.655 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1 586930552 RYLLUGDKVATHAS-UHFFFAOYSA-N 331.353 1.717 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](CN[C@H]3C(=O)O)C1)O2 587398503 DOOXQINAFCWEHE-XPGNFFGISA-N 330.384 1.754 0 1 EDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587260074 NIBIHOSTVXVNPO-ZDUSSCGKSA-N 349.394 1.789 0 1 EDAF O=C(CO)NC[C@H]1CCN(Cc2csc(-c3ccccc3)n2)C1 67817126 NHESEAWKSLDBRA-CYBMUJFWSA-N 331.441 1.741 0 1 EDAF O=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1=O 13763515 DMGYSHTZCCWVML-UHFFFAOYSA-N 346.427 1.928 0 1 EDAF Cc1nn(C)cc1-c1cnc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1 1857535053 NBNOQFSROZEDEU-GFCCVEGCSA-N 328.351 1.215 0 1 EDAF CO[C@]12C[C@]34CCCN3C[C@H](O1)c1cc3c(cc1[C@@H]4[C@@H]2O)OCO3 1649218 KYTDBKDWDOVRLJ-FLXSYLCISA-N 331.368 1.526 0 1 EDAF NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3 2467494 SBDWQXBUEYVRNY-UHFFFAOYSA-N 341.392 1.188 0 1 EDAF CCN1CCC[C@H]1CC(=O)Nc1cc(S(N)(=O)=O)ccc1OC 4213610 VJIIYEHOXLPKBX-NSHDSACASA-N 341.433 1.156 0 1 EDAF in-man C[C@H]1CC[C@H](NC(=O)c2cnc(N3CCC(CO)CC3)cn2)CC1 101102259 DHLVUBGOMDKOGF-OTVXOJSOSA-N 332.448 1.994 0 1 EDAF CCOC(=O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 28342525 YZQOQRXZFRZBEZ-UHFFFAOYSA-N 334.357 1.682 0 1 EDAF CC1(C)[C@H]2CC(=O)[C@@]3(CO2)[C@@H]2CC[C@H](C(=O)O)C[C@@H]2C(=O)[C@@H](O)[C@H]13 2356522880 XLWLLHXGWCWQSW-ZMTZULAXSA-N 336.384 1.048 0 1 EDAF CCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)O[C@@H]3O)[C@@H](O)OC2=O 2356696726 NKJKGYHQVMXKLZ-NXPNQGMMSA-N 336.384 1.956 0 1 EDAF COc1ccc(C(=O)N2CCOC[C@@H](Oc3cnccn3)C2)cc1 2356730268 SDNWNDBKIBQJKI-HNNXBMFYSA-N 329.356 1.405 0 1 EDAF O=S(=O)(N[C@H]1CCN(c2ncnc3c2CCC3)C1)c1ccccc1 75876913 ZLLCNJLUYBQNER-ZDUSSCGKSA-N 344.440 1.523 0 1 EDAF CO[C@@H]1CO[C@@H](Oc2cc(C)c3nccc(C)c3c2)[C@H](OC)[C@H]1O 139559348 HZFIBZVPZZVOBC-SPUZQDLCSA-N 333.384 1.978 0 1 EDAF NS(=O)(=O)c1ccc(CCn2cc(-c3ccccc3)nn2)cc1 96908722 CMUMSCGMRBNTLN-UHFFFAOYSA-N 328.397 1.835 0 1 EDAF CC(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95907233 LKTMDJSROCOVAF-BZUAXINKSA-N 326.437 1.118 0 1 EDAF CN(C)C(=O)[C@H]1CCO[C@H]2CCN(Cc3ccc4c(c3)OCO4)C[C@H]21 299843161 NNQFCIZUYZTBIT-JYJNAYRXSA-N 346.427 1.731 0 1 EDAF CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1 653726442 JVLUHBQMVOIPRN-UHFFFAOYSA-N 330.365 1.538 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1 586892319 RVDWCCPEEDGRID-HTQZYQBOSA-N 337.076 1.083 0 1 EDAF CN(CC(=O)n1nc2cc1Oc1ccc(F)cc1-2)S(C)(=O)=O 587874921 FQJRWIXXWKPSAH-UHFFFAOYSA-N 325.321 1.327 0 1 EDAF CC1(C)OC(=O)C(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)=C1N 587255004 BGIAHNKDJHPGTK-UHFFFAOYSA-N 327.319 1.893 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)[C@@H](C)F)[nH]c2c1 587126365 XCSHXFILXATUDS-NOZJJQNGSA-N 328.413 1.951 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(C1=C[C@H]3NC=CN3C=C1)NCC2 962930925 NJQRONPLCIJLPS-ICSRJNTNSA-N 336.439 1.906 0 1 EDAF Cc1ccc(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)cn1 14955494 MTBOPGFQQSQMBO-UHFFFAOYSA-N 345.443 1.881 0 1 EDAF CCOC(=O)C[C@H]1Oc2ccc(S(=O)(=O)CC)cc2NC1=O 1857603711 OLJBIENOISCYCX-GFCCVEGCSA-N 327.358 1.133 0 1 EDAF COc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1 1857646532 WBNPXZRVWVMPOF-UHFFFAOYSA-N 328.416 1.626 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCNCC3)cc21 10683 PUYDDJZAKVGXFI-UHFFFAOYSA-N 333.363 1.577 0 1 EDAF O[C@@H]1[C@H](NCC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356297189 PTGFBKITBJXYKL-NNIGNNQHSA-N 343.427 1.842 0 1 EDAF O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccs1 2356316813 RHBOXMGZFDARKS-HTOAHKCRSA-N 341.820 1.414 0 1 EDAF Cc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(C)cc3[n+]2[O-])cc1 101508624 LFJPVEWCRMQDHG-UHFFFAOYSA-N 337.379 1.962 0 1 EDAF Cn1c(Cc2nc(=O)cc(N3CCOCC3)[nH]2)nc2cc(F)ccc21 68249669 LXQCVNDYORNYIT-UHFFFAOYSA-N 343.362 1.223 0 1 EDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)c3ccc(O)cc3)[C@H]2O1 26288427 DFAPGMJTWWFASM-ITDIGPHOSA-N 333.340 1.583 0 1 EDAF CC[C@]12O[N@@]1[C@H]1C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@H]2[C@H]1CO3 2356454554 PETWEMKQBDXKQQ-SYWOEQNFSA-N 342.395 1.993 0 1 EDAF CCOC(=O)[C@H](C[C@@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356810479 AYCQHRWRVMUNOZ-OLZOCXBDSA-N 326.345 1.956 0 1 EDAF COc1cc2c(cc1OC)[C]1C=c3ccc(O)c(OC)c3=CN1CC2 2356865487 APZQMPZHMFGNOS-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCCO)nccn23)cc1 147355513 JIWXRIDKNPUWBG-UHFFFAOYSA-N 337.383 1.693 0 1 EDAF CCOP(=O)(OCC)OCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 72181394 DGPSJFGVWDYEDY-BKUVIOGVSA-N 347.304 1.347 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3ccccc3OC[C@H]1O2 14557203 GNGABVCNKFOTCV-PXAZEXFGSA-N 330.292 1.330 0 1 EDAF biogenic CCC1=N[C@@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3OC[C@@H]2[C@@H]1[C@H]3O 85508458 FLDAHLDTMBMPJD-YRXBBEGBSA-N 342.395 1.461 0 1 EDAF biogenic,in-vitro COc1ccc2c(c1OC[C@H](O)CNC(C)(C)C)CO[C@@H](C)C2=O 96908432 GAHLUZGNAVVXLH-NWDGAFQWSA-N 337.416 1.924 0 1 EDAF CC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(Cc1nccs1)C2 95794126 COGMXKBNNYRRTO-WBVHZDCISA-N 343.452 1.704 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3ccnc(Br)c3[nH]2)[C@H]1C(=O)O 587970267 DRVBRDYJSDHXEA-STNDOWJSSA-N 326.106 1.219 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NCc1ccc(Cl)cc1 587369297 ZHUHUIHYGLJVAU-UHFFFAOYSA-N 344.758 1.948 0 1 EDAF COc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)nn3c2O)cc1 15973622 QBINFBAASABSJQ-UHFFFAOYSA-N 349.372 1.256 0 1 EDAF Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169298700 GCGMPWGQRXTVMA-XNHWPECASA-N 343.379 1.983 0 1 EDAF COc1ccccc1OC(=O)c1ccc2c(c1)S(=O)(=O)NCN2 169328573 PFMLNVKPOPJNRO-UHFFFAOYSA-N 334.353 1.576 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2[N+](=O)[O-] 169371233 KBPSBXXEXKZSAG-CRWXNKLISA-N 334.328 1.430 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2c(-c3ccccc3)noc2C)[C@@H](O)[C@H]1O 2356315508 HDGGESHARIAXEV-MGBSGCIJSA-N 346.383 1.137 0 1 EDAF Cc1nc2cnc(N3CCOCC3)nc2n(Cc2cccs2)c1=O 4238373 VNBVYGAQDWKSRA-UHFFFAOYSA-N 343.412 1.441 0 1 EDAF NS(=O)(=O)c1cc2c(cc1Cl)CNN(Cc1ccco1)C2=O 28021465 IYVMDOKYICFKPQ-UHFFFAOYSA-N 341.776 1.241 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C[C@H]1CCCO1 117704645 MVKKRXJYFGXCML-LLVKDONJSA-N 326.360 1.251 0 1 EDAF Cn1cc(CN2C[C@H](F)[C@@H](OCc3nc4cnccc4[nH]3)C2)cn1 2356630764 CLEFWEAHPJBJDN-WFASDCNBSA-N 330.367 1.431 0 1 EDAF CCOCn1c(C(=O)c2cc(C)cc(C)c2)c(CC)c(=O)n(O)c1=O 71317451 ZEGFXBJZSYUMSV-UHFFFAOYSA-N 346.383 1.652 0 1 EDAF C=C(C)[C@H]1CC[C@@]23O[C@@H]2[C@@H](C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2)OC3=O 14691959 UPEDUUAKRNJERO-WRGPBEEFSA-N 348.395 1.892 0 1 EDAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@H]1O 40488673 WYNNHNYVRFWDHN-NTZNESFSSA-N 338.795 1.690 0 1 EDAF C[N+]1=C(N)NC[C@H]1c1c(C(=O)O)[nH]c2ccc(Br)cc12 238745958 XYXNLMPBFQLVSE-VIFPVBQESA-O 338.185 1.230 0 1 EDAF NC(=O)c1cccc(CC(=O)N[C@H]2COc3ncccc32)c1Cl 146604421 RJGBZTGTSWRBTH-LBPRGKRZSA-N 331.759 1.626 0 1 EDAF COc1ccc2c(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)cccc2c1 98209563 CSSYHNZLIDJJBE-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95678472 SOYBDXBXTZOLGY-PMPSAXMXSA-N 332.400 1.450 0 1 EDAF CC[C@@H](CO)[C@@H]1C[C@H]2N[C@H]3C[C@@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]31 254047220 WYDZMORYICOMBG-IDNHXSBXSA-N 328.456 1.502 0 3 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCOC[C@H]2C1 253634685 IRWGUJLUNSNGHC-GHMZBOCLSA-N 339.823 1.524 0 1 EDAF COc1cccc(CNC(=O)c2nc(O)c3c(C)nn(C)c3n2)c1 299828955 SNZDISBOFDJZQE-UHFFFAOYSA-N 327.344 1.316 0 1 EDAF CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)C[C@@H]2N1C(C)C 299843460 RUVWMOWNNMRVED-XHSDSOJGSA-N 330.432 1.059 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2c(N)ncnc2[nH]1)C(C)C 586933689 WIHKVZSVZPPIIT-VIFPVBQESA-N 326.426 1.352 0 1 EDAF COc1cc2c3c(c1)O[C@](C(=O)O)([C@@H](C)/C=C/C(=O)O)[C@@H](C2)C3=O 587449409 JMFANLBSUNMWLN-SXFNUXTQSA-N 332.308 1.543 0 1 EDAF Cc1ccnc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc12 586960555 ZVUWPWZCEURYAG-OAHLLOKOSA-N 332.385 1.735 0 1 EDAF CCOC(=O)c1[nH]c(O)nc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587396381 KAHSQDWGBORVGO-LLVKDONJSA-N 331.328 1.889 0 1 EDAF CNC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2 210854435 VWPRWXLUUKFQNQ-ZDUSSCGKSA-N 326.356 1.531 0 1 EDAF CC(C)(C)c1ccc(Cn2cc(C(=O)N3CCNCC3)nn2)cc1 1772572261 SHPONLYJWMZPEN-UHFFFAOYSA-N 327.432 1.669 0 1 EDAF COC(=O)[C@@H]1/C(=C(/CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12 205376513 XSDSQTYLBBGLJR-XQYZYSQISA-N 345.351 1.478 0 1 EDAF COC(=O)c1c(O)ccc2c1[C@@]1(Cc3ccccc3C1=O)[C@@H](O)O2 1663075 NYBWDQJIAPXAOO-ZWKOTPCHSA-N 326.304 1.566 0 1 EDAF CCOC(=O)N1CCN(c2nc3ccc(C)cc3n3cnnc23)CC1 6802982 RCLPMSKDHPKKKU-UHFFFAOYSA-N 340.387 1.864 0 3 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3ccnc3C)[C@@H]2O)c1 2356647226 FVOGFLRDJBZUGF-ZKXLYKBJSA-N 345.399 1.016 0 1 EDAF CN(C)c1cccc(-c2ccnc(N3CCC(C(N)=O)CC3)n2)c1 36381450 GJYPMTHSXAOZHG-UHFFFAOYSA-N 325.416 1.911 0 3 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@]1(O)c3ccccc3OC[C@H]1O2 14557213 KDJHEZRWCNFWGE-ACJLOTCBSA-N 344.319 1.633 0 1 EDAF biogenic CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@H](Cc1ccccc1)C(=O)N2 144371777 JHOGCKICQOYEMB-SMDDNHRTSA-N 340.383 1.570 0 1 EDAF CC(C)C[C@H]1COc2cc(N3CC[C@H](O)C3)ccc2S(=O)(=O)N1 96020895 SUOWRRXGLLXDBZ-JSGCOSHPSA-N 340.445 1.343 0 3 EDAF O=C1CN=C(n2cnc(CO)c2)C=C2c3cccc(C4CC4)c3CCN12 149107122 PTMMCLBXSOCORB-UHFFFAOYSA-N 348.406 1.939 0 1 EDAF COC[C@@]1(C)O[C@@](C)(n2cnc3c(N)ncnc32)C(C)(C)[C@@]1(C)N 95535500 AZOQTOZJBGSAPA-BZUAXINKSA-N 334.424 1.260 0 1 EDAF CO[C@@H]1C=C[C@@]2(C(=O)OCc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1 32266630 LGFCSRDJBFILEF-PUECVXPYSA-N 345.351 1.142 0 1 EDAF biogenic CN(C)S(=O)(=O)n1ccc(C(=O)Nc2ccc(F)cc2Cl)n1 473086401 HRVFNQJIAQYRLC-UHFFFAOYSA-N 346.771 1.582 0 1 EDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2ccco2)C1 299881866 OTWSWXJZAPERMY-MGPQQGTHSA-N 338.404 1.176 0 1 EDAF CC[C@@H](C)[C@@H](N)C(=O)Nc1cccc(-c2cnc(NCCO)nc2)c1 299850254 USRJUIKRNMGTFM-MLGOLLRUSA-N 343.431 1.860 0 1 EDAF CC(=O)N1[C@H]2CCN(C(=O)c3occc3C)C[C@@H]2C[C@@H]1CN(C)C 299842935 KMILEFHSYFZPMH-XHSDSOJGSA-N 333.432 1.601 0 1 EDAF O=C(O)C[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603282 LJGOHZPEOOHACP-DYVFJYSZSA-N 344.275 1.652 0 1 EDAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)o1 586931537 XKHWDHNPQJMHNH-UHFFFAOYSA-N 335.341 1.771 0 1 EDAF CC1=C(c2ccc3nc([C@@H]4CSCC(=O)N4)[nH]c3c2)NNC(=O)C1 587043643 SCUTVPWEUNVNNY-LBPRGKRZSA-N 343.412 1.223 0 1 EDAF OC1CCN(C[C@H](O)COc2cccc(CN3CCCC3)c2)CC1 12074990 HANXUBHCVOZWBC-SFHVURJKSA-N 334.460 1.479 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C)oc2C(F)(F)F)[C@H](O)[C@H]1O 2356295163 TZJKIORIHPMLQA-ASXGKARISA-N 337.294 1.093 0 1 EDAF CCN(CC)CCNC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1 2465011 JKXMQAGPNHPMFA-LJQANCHMSA-N 346.475 1.951 0 1 EDAF Cc1cccc(OCC2(CNCc3cccnc3)C[C@@H](O)[C@H](O)C2)n1 2356424894 YJEMQVXOGXONAA-IAGOWNOFSA-N 343.427 1.456 0 1 EDAF CC(C)OC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 104404600 CCSGGTFSSREGNN-ZOMKSWQUSA-N 333.409 1.982 0 1 EDAF NC1=Nc2[nH]cnc2[C@H](OCc2ccc(Br)s2)N1 27561647 AUGDHVSPBLVISO-VIFPVBQESA-N 328.195 1.999 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@@H](O)[C@@H]2O)CCC4=O 2356628625 ZINBFGBAIFRYSH-NEWSRXKRSA-N 338.315 1.177 0 1 EDAF CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccco2)ccc1=O 25427128 JGMCYMWXYNQTAE-KGLIPLIRSA-N 341.411 1.616 0 1 EDAF biogenic Nc1ncnn2c(N3CCOCC3)cc(-c3ccc(CO)c(F)c3)c12 261165734 RVNJRGXKAMFJDW-UHFFFAOYSA-N 343.362 1.447 0 1 EDAF CCOC(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586929996 KNRFDDLSWZTVBO-UHFFFAOYSA-N 334.357 1.382 0 1 EDAF COC(=O)Nc1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cn1 587245580 WLBNUEQRZGRGLM-UHFFFAOYSA-N 347.356 1.451 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)C2(C)CN3CCN(C2)CC1(C)C3 587396183 XJNZHJJNBNWYAP-UHFFFAOYSA-N 341.455 1.939 0 1 EDAF CCOC(=O)c1cc([C@]2(C)NCCc3c2c(C(C)C)nn3C)n[nH]1 962919107 OUDBGZWKFIQIQB-KRWDZBQOSA-N 331.420 1.853 0 1 EDAF Nc1nc(O)c2ncn(CCCCCCCP(=O)(O)O)c2n1 13604160 GQISAWUIUNFGHP-UHFFFAOYSA-N 329.297 1.242 0 1 EDAF COc1cc2c3c(c(=O)oc2c(C2OCCCO2)c1O)CN(C)CC3 1857554076 APGGXGRMZQTNTP-UHFFFAOYSA-N 347.367 1.931 0 1 EDAF N[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 15201 PEWGPSLZPXEPGN-SECBINFHSA-N 331.347 1.711 0 1 EDAF COC(=O)c1cnc(Nc2nc(CN)cs2)nc1C(F)(F)F 61897802 AIPDBGYXBBZJJC-UHFFFAOYSA-N 333.295 1.941 0 3 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)c1 2356451848 SYWLYCNWQJSISN-WNRNVDISSA-N 327.380 1.703 0 1 EDAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCCF)nc(Cl)nc21 84603240 PHVVKJNVRSPGCB-MNGNJOOVSA-N 341.774 1.164 0 1 EDAF C[C@@H]1OC[C@H]2[C@@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H]4C[C@H]2[C@H]1[C@@H](O)N34 299824008 KMTRWCJWJKYMFP-RZOHHLKJSA-N 340.423 1.347 0 1 EDAF Cn1cc(CN2CC[C@@H]3[C@@H](CNC(=O)c4ccco4)OC[C@H]3C2)cn1 299843137 MVOJKVZZKZJXQW-HLLBOEOZSA-N 344.415 1.280 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cc(Br)cnc2[nH]1 587260543 YSSKCWMQRIFADH-ZETCQYMHSA-N 327.186 1.169 0 1 EDAF CN1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587582475 LLQQVECZRIRGLJ-RDTXWAMCSA-N 325.320 1.955 0 1 EDAF COc1ccc(Cl)c2c1[C@]1(C(=O)N2)c2c(cnn2C)CCN1C 963955122 NSNJZUYYDTZLHJ-MRXNPFEDSA-N 332.791 1.766 0 1 EDAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@@]12NCCc1c(C)ccnc12 963075496 SGDGUYMPEPBBMD-YLJYHZDGSA-N 335.407 1.961 0 1 EDAF CSCC(=O)N1CCN2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@@H]2C1 5415751 MRSCHYYERFUBQC-OCCSQVGLSA-N 347.440 1.586 0 1 EDAF biogenic COc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C 14974595 FLKOQKIGYYKSHM-UHFFFAOYSA-N 334.767 1.369 0 1 EDAF COCCNc1c(-c2cnc(C)[nH]2)nc2ccc(C(=O)OC)cn12 1857582007 TUIVITPWBCEVFY-UHFFFAOYSA-N 329.360 1.878 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O)Nc1ccccc1 2356307120 YCKIIRYDZWCNHJ-OWCLPIDISA-N 347.440 1.788 0 1 EDAF C[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)N(C)[C@H]2CC1 2356307125 YDBLBPTXRXVKIU-YIFBXAAPSA-N 327.428 1.758 0 1 EDAF C[C@H]1COc2c(N3CC(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 3796033 DJLDMUYZDOLNGQ-QMMMGPOBSA-N 347.346 1.330 0 1 EDAF Nc1cc2c(cc1Cl)C(=O)NC1CCN(CCOCCO2)CC1 100887950 CEOCEXSTLLSYBV-UHFFFAOYSA-N 339.823 1.525 0 1 EDAF N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)=C(O)O 100388706 FJMAFXVDZZIRBB-OAHLLOKOSA-N 328.368 1.906 0 1 EDAF endogenous,in-vitro C[C@@H]1C[C@@H]1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 27622997 MNNWZVFZEAVZOC-YGRLFVJLSA-N 345.374 1.829 0 1 EDAF COc1cccc2c1[C@H]1CO[C@@H]3[C@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N13)N4C 100304595 VOUMVHRRAVBACH-CKWDUUQCSA-N 330.384 1.106 0 1 EDAF in-vitro C[C@@H]1C=C[C@H]2[C@H](CCC[C@H]2O)[C@@H]1c1cc(NCCO)c(C=O)c(=O)o1 2356451813 RNNBHSZAAMKUBX-OAVNBELGSA-N 347.411 1.923 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@H]1CCC[C@@H](O)C1 28387422 QHNOASMPSYWQOJ-VLCBPTRESA-N 332.429 1.452 0 1 EDAF COC(=O)C=C1[C@]2(C(=O)OC)C[C@@H]2CN2CCC3=CC[C@H](OC)C[C@]312 2356674451 IXPXIZDMHJVFFO-WXRFYESLSA-N 347.411 1.458 0 1 EDAF CC(=O)O[C@]1(CO)CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)COC(=O)[C@@H]21 2356834870 KFGVZDDPPJMMTR-WBOJAVRRSA-N 340.372 1.147 0 1 EDAF COC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)Cc1ccc(OC)cc1 15676573 ZDDNBAZYIWJHRN-HNNXBMFYSA-N 343.383 1.098 0 1 EDAF biogenic NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2cc3ccccc3cc2C1=O 49045554 IDNMUEQRHUZNJC-ZDUSSCGKSA-N 326.308 1.155 0 1 EDAF CC[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(C(C)C)c2=O)N1 82208362 CKHDAKUWYYRMAU-LBPRGKRZSA-N 343.387 1.442 0 1 EDAF Cc1noc(-c2ccc(N3C[C@H](Cn4cncn4)OC3=O)cc2)n1 96928837 FXOPDQCLUUGADP-ZDUSSCGKSA-N 326.316 1.662 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(F)cc(F)c3[nH]2)CC1 586954225 DSIQNZIEPDQUFX-UHFFFAOYSA-N 330.360 1.485 0 1 EDAF Cc1cc(NC(=O)c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)no1 587650606 OWNPBBDNNPEUNB-UHFFFAOYSA-N 333.369 2.429 0 1 EDAF CN(Cc1nc2ccnc(Cl)c2[nH]1)S(=O)(=O)c1cccnc1 586928844 LGHQMJCKSBFCKX-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ccc(Cl)cc21 427313 LIJPDHPRMDWTGD-UHFFFAOYSA-N 349.799 1.412 0 1 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)c1 2356451845 SYWLYCNWQJSISN-BSDSXHPESA-N 327.380 1.703 0 1 EDAF COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)c(OC)c1 3814908 COJSGYVKBDTFAU-UHFFFAOYSA-N 326.360 1.819 0 1 EDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@H](NC2CCCC2)C[C@H]1O 2356470813 KVVODTDSDBMMPK-WNRNVDISSA-N 331.460 1.787 0 1 EDAF O=C(OB(c1cccnc1)c1cccc(Cl)c1)c1ncccc1O 195217689 LHVSJWXBORBBAA-UHFFFAOYSA-N 338.559 1.798 0 1 EDAF C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@@H](O)[C@H]2O)CCC4=O 238776589 ZINBFGBAIFRYSH-BHIYHBOVSA-N 338.315 1.177 0 1 EDAF O[C@@H]1C=C[C@@H](O)[C@H]2[C@@H]1[C@H](O)CCC21Oc2cccc3cccc(c23)O1 238749495 MTHUNPKHURTKGB-QQJUHFMZSA-N 340.375 1.986 0 1 EDAF Nc1nccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c12 587162529 CPNPXUYTNKRVCJ-UHFFFAOYSA-N 338.346 1.957 0 1 EDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccnc(N)c2[nH]1 587194384 QUEZRMOUOXTBMZ-LLVKDONJSA-N 334.424 2.058 0 1 EDAF O=C(N[C@@H]1Cc2cc3c(O)nc(O)nc3nc21)OCc1ccccc1 587555829 SUGNVGGFWLPALL-GFCCVEGCSA-N 338.323 1.960 0 1 EDAF C[C@H](CO)C1=CC[C@]2(C)C[C@@H]3[C@H](C)[C@H](O)[C@]4(O)OC(=O)C(=CC[C@@H]12)[C@@H]34 2356325051 VVHAZGQJJARDLE-SIOSZFSNSA-N 348.439 1.776 0 1 EDAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 103229725 IDNPHGVHLGZACH-QWRGUYRKSA-N 336.413 1.512 0 1 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)c1 2356317798 STZRSHUDGXLRKL-NXOAAHMSSA-N 328.368 1.098 0 1 EDAF CN1C(=O)c2cc(Cl)c(Cl)cc2[C@@]2(CC(O)=NC2=O)C1=O 26179402 LFONTHCMNILHCC-CYBMUJFWSA-N 327.123 1.730 0 1 EDAF Cc1nc(CCNC(=O)c2cc(-c3ccc(C)s3)n[nH]2)cc(=O)[nH]1 23231996 MIXFRYAPNVZCJX-UHFFFAOYSA-N 343.412 1.811 0 1 EDAF CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1 22928209 ATMCNNNBGDVDQH-LLVKDONJSA-N 340.855 1.297 0 1 EDAF CO[C@@H]1C[C@@H]2CCN(C)[C@@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4 2356482593 OLKFANWXSFZICZ-GXLRZVKCSA-N 331.368 1.777 0 1 EDAF CC(=O)NC[C@@H]1CS[C@H]([C@H]2COC(c3ccccc3O)=N2)N1C 2356564758 BPJOIYDCSWLARY-AXAPSJFSSA-N 335.429 1.047 0 1 EDAF N[C@H](CCC1=CN2C=CCC[C@@H]2[C@H]2CC[C@H](C(=O)O)N=C12)C(=O)O 2356603890 OJUMAFDYWJDVPA-AAVRWANBSA-N 333.388 1.358 0 1 EDAF N[C@H](CCC1=CN2C=CCC[C@@H]2[C@@H]2CC[C@@H](C(=O)O)N=C12)C(=O)O 2356603892 OJUMAFDYWJDVPA-RFQIPJPRSA-N 333.388 1.358 0 1 EDAF NC(=O)[C@@H]1C[C@@H](Cc2ccc(O)cc2)N[C@@]12C(=O)Nc1ccccc12 504183932 XTISYTSIHVXDGQ-XFHNUULXSA-N 337.379 1.246 0 1 EDAF biogenic COC(=O)Nc1nc2ccc([C@]3(O)NC(=O)c4ccccc43)cc2[nH]1 217694311 KMSNRQIUMNDKHX-QGZVFWFLSA-N 338.323 1.678 0 1 EDAF CCCn1c(=O)c(NCc2ccc(OCC)cc2)c2n(c1=O)CCN2 82204621 ZUWPUHNMWRBZAA-UHFFFAOYSA-N 344.415 1.856 0 1 EDAF CCCC[C@@H](O)Cn1cc(CN2CCC[C@H](C(=O)OCC)C2)nn1 82151829 FUOUSHINHWNLJQ-GOEBONIOSA-N 338.452 1.604 0 1 EDAF CON(C)C(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 195349704 UMEHQMDLQMRWSG-CAOSSQGBSA-N 332.400 1.715 0 1 EDAF CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)CC)C2 95794206 RPQIZYXBPKXSPF-NVXWUHKLSA-N 345.443 1.557 0 1 EDAF CCS(=O)(=O)N1CCO[C@H]2[C@H](Oc3ncccc3F)CC[C@H]21 299843593 URYDOCFOWISHCH-JHJVBQTASA-N 330.381 1.181 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1cnn(CCOC(C)=O)c1)[C@@H](C2)C3=O 587433385 WZXKXMLNHXLDCO-KBXCAEBGSA-N 342.351 1.944 0 1 EDAF CNC(=O)C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916258 CNRJPQLTZOQWCG-LPHOPBHVSA-N 342.370 1.804 0 1 EDAF Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCN1CCCC1)O2 5069916 VJGNPZVCXPLWQO-INIZCTEOSA-N 331.416 1.687 0 3 EDAF aggregator CCN(CC)c1ccc2cc(C(N)=O)/c(=N/NC(N)=S)oc2c1 4574795 LGDRWRLKZDXXOR-JXAWBTAJSA-N 333.417 1.027 0 1 EDAF C[C@@H](O)c1nccc(N2CCN(c3cnc4ccccc4n3)CC2)n1 13472174 XNPUHTXSHXGWLD-CYBMUJFWSA-N 336.399 1.800 0 1 EDAF CC(C)=CCCC(C)=CCn1c(=O)n(C)c2c(O)nc(=O)n(C)c21 2356376372 RABARORWOHVBMF-UHFFFAOYSA-N 332.404 1.832 0 1 EDAF O=C(O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21 4256233 GDDRRTQDCBOYAK-UHFFFAOYSA-N 328.118 1.080 0 3 EDAF Cc1cc(C(=O)NCCCN2CCOCC2)n(-c2ccccc2)n1 20243385 CGFLZKVDUVCDKT-UHFFFAOYSA-N 328.416 1.633 0 3 EDAF CC(C)NC(=O)Nc1c(C(=O)O)cnn1C[C@H](O)c1ccccc1 28702081 PDIVUHDWEOSWKT-ZDUSSCGKSA-N 332.360 1.845 0 1 EDAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@H](O)[C@H]2O1 2356294307 OLOZNAXNUVPIFU-HITLURFISA-N 340.464 1.109 0 1 EDAF CC1(C)O[C@H]2C=C[C@H](NCc3c[nH]c4nc(N)nc(S)c34)[C@@H]2O1 29463883 WTHWBWPROVKKDZ-QXEWZRGKSA-N 333.417 1.377 0 1 EDAF CC[C@H](c1nc2ccccc2c(=O)n1CCOC)N1CCNCC1 22580512 PHLDKYOLJSHXEJ-MRXNPFEDSA-N 330.432 1.399 0 1 EDAF CO[C@@H]1[C@H](O)C[C@@H]2CCN(C)[C@@H]2[C@H]1c1cc2c(cc1CO)OCO2 2356483420 KDFFHQWIQPWMSY-LWAYTIPJSA-N 335.400 1.091 0 1 EDAF COc1ccc(OC(=O)N2CCNC[C@H]2COc2cccnc2)cc1 114579849 UALPSXDNQOJDEZ-AWEZNQCLSA-N 343.383 1.942 0 1 EDAF COc1ccc2c(c1)N[C@@H]1[C@H]3[C@@H]4C[C@H]5N(CC[C@@]215)CC4=CO[C@H]3O 2356666504 ARKBYYUZXATQAF-BOIQAPKLSA-N 326.396 1.684 0 1 EDAF CCN(C)C(=O)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 74380232 VHROUWIIGIIKOH-UHFFFAOYSA-N 328.372 1.630 0 3 EDAF CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cncn3)n2n1 40913689 IWXYBBBIWQCCQC-UHFFFAOYSA-N 349.358 1.513 0 1 EDAF CS(=O)(=O)/C=C/[C@@H](Cc1ccccc1)NC(=O)c1cnccn1 82065705 DSCZXBWEDWCXAX-RNVIBTMRSA-N 331.397 1.376 0 1 EDAF Nc1nc(CCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c[nH]1 43080463 SJMRYOAHWNHLNY-UHFFFAOYSA-N 348.350 1.922 0 1 EDAF COc1ccc2ccc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)cc2c1 98209040 BIZXBPHEWFJZCA-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O 299869186 UEIKLZDPCVXIDX-UHFFFAOYSA-N 341.371 1.773 0 1 EDAF O=C1C[C@@H](c2nc3c(O)ncnc3[nH]2)CN1Cc1ccc(F)cc1F 587149593 NMYFZEZAFKOREL-SECBINFHSA-N 345.309 1.853 0 1 EDAF CS(=O)(=O)NC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604964 AJSBXXZXGUTBPR-KGLIPLIRSA-N 349.364 1.272 0 1 EDAF O=C(Nc1ccccn1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587651994 JCSNSEWZNPGNGH-UHFFFAOYSA-N 328.715 1.724 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(=O)(=O)N(C)C)(C(C)C)O2 587411221 YQRFRXZLNZQOKI-MRXNPFEDSA-N 340.445 1.829 0 1 EDAF CCN1CCN(C(=O)c2cnn(-c3nc(C)c(C)c(O)n3)c2C)CC1 38670880 YBIGCEJDVRMAHU-UHFFFAOYSA-N 344.419 1.071 0 1 EDAF NC[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772615257 IMHPBCSEBBUVHJ-CYBMUJFWSA-N 341.415 1.753 0 1 EDAF CC(C)NC(=O)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1C(=O)O 13446639 VMMBUGZOKCRFAL-INIZCTEOSA-N 342.399 1.861 0 1 EDAF CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc(O)ccc4[C@@H]3C[C@@H]21 13820255 WEEKLELBVQCZIN-COXVUDFISA-N 336.457 1.735 0 1 EDAF COc1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)c(OC)c1 17721214 KSPMYCIOEONGJU-UHFFFAOYSA-N 337.357 1.224 0 3 EDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1csc(C)n1)CC2 1857772796 YQPQLEMBQIUJGU-UHFFFAOYSA-N 346.460 1.486 0 1 EDAF CCOC(=O)Nc1cc(N(C)C[C@H](O)c2ccccc2)c(N)c(N)n1 6403197 OYAJYCKNDSXCDX-ZDUSSCGKSA-N 345.403 1.984 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@H]2O)cc1 2356301929 HYAVPNNCBIQMNQ-QYZOEREBSA-N 340.423 1.643 0 1 EDAF Cc1ccn2cc(CCNC(=O)[C@H]3CC=CC[C@H]3C(=O)O)nc2c1 22610648 SYIWVWSNCHJTSP-LSDHHAIUSA-N 327.384 1.968 0 3 EDAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 61904865 WCIBTQBUZPHFLV-QGZVFWFLSA-N 337.372 1.880 0 3 EDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NCc2ccc(OC)nc2)cc1 2356316396 FQCYHRSNFAXDDO-RNIPGJKVSA-N 344.411 1.466 0 1 EDAF C/C=C(\NC(=O)[C@@H]1CC1(Br)Br)C(=O)O 26026784 DOOWJJQVHLMAGE-RTDYNSIBSA-N 326.972 1.597 0 1 EDAF C/C=C(\NC(=O)[C@H]1CC1(Br)Br)C(=O)O 26026791 DOOWJJQVHLMAGE-PLSQTASKSA-N 326.972 1.597 0 1 EDAF CC1(C)CN(C(=O)c2ccccc2)C[C@H]2CN(C3COC3)CCN21 2356579216 UVIZEOYGNUDFPV-MRXNPFEDSA-N 329.444 1.306 0 1 EDAF CC(C)CN1CCOC[C@@H](Oc2ccc(S(C)(=O)=O)cc2)C1 2356756803 QYRWJILZQLMHCF-HNNXBMFYSA-N 327.446 1.826 0 1 EDAF COc1ccc(CN2CCN(c3nccnc3OC)CC2=O)cc1 32537401 LYXNNDPWJXPLBD-UHFFFAOYSA-N 328.372 1.343 0 1 EDAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NC[C@@H](C)O 82219271 WRQZGFJSRLAPIL-JKBIFYPQSA-N 326.437 1.236 0 1 EDAF O=C1NC(=O)[C@@](CN2C[C@@H]3CCCCN3C2=O)(c2ccc(F)cc2)N1 49050516 UKGIAXIYHPXKEB-SUMWQHHRSA-N 346.362 1.151 0 1 EDAF CS(=O)(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F 95661071 JMMSSBPECRLKAP-FUNVUKJBSA-N 334.363 1.661 0 1 EDAF CC[C@H]1N[C@@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3C[C@]1(O)[C@H]2CO3 238745729 AHROCKCOIYEHGE-QHXHJIJASA-N 344.411 1.123 0 1 EDAF CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccccc3)ccc21 95584466 FONTXAGJEMNFAN-XFXZXTDPSA-N 345.376 1.976 0 1 EDAF CN1CCN(C(=O)[C@H](CO)Nc2ccnc3cc(Cl)ccc23)CC1 299840486 XJHWNOJSKQXSGS-INIZCTEOSA-N 348.834 1.435 0 1 EDAF CN(Cc1nc2ccc(Cl)nc2[nH]1)S(=O)(=O)c1cccnc1 586928447 BPSPBJFXULJINC-UHFFFAOYSA-N 337.792 1.827 0 1 EDAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587786341 QAMFYELPALCYSF-UWVGGRQHSA-N 325.328 1.584 0 1 EDAF O=C(c1ccc2nc(C3CCC3)[nH]c2c1)N1CCN(CCO)CC1 586883885 HSCJQCPITBVNCN-UHFFFAOYSA-N 328.416 1.581 0 1 EDAF COCC(=O)N1Cc2[nH]c3c(C)c(-c4cccs4)nn3c(=O)c2C1 19557666 WDSNQAIKCJKSPA-UHFFFAOYSA-N 344.396 1.548 0 1 EDAF COC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OCc1ccccc1 5844928 FNQXFHRFMVDNGW-IHRRRGAJSA-N 335.356 1.701 0 1 EDAF Cc1cccc(NC(=S)NNC2=c3cccc(Cl)c3=NC2=O)c1 207729826 AHTRZOPBWXXFHW-UHFFFAOYSA-N 344.827 1.408 0 1 EDAF CCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CCc2[nH]oc(=O)c2C1 103012722 DKOPAEJFNARVGC-HNNXBMFYSA-N 326.349 1.283 0 1 EDAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O 26027643 BDWYQZVRGFRMRG-BPLGCGBFSA-N 336.436 1.226 0 1 EDAF CN1C(C(=O)Nc2ncccn2)=C(O)c2sccc2S1(=O)=O 27742050 PDJTYSJZYIYWSW-UHFFFAOYSA-N 338.370 1.038 0 1 EDAF OCC[C@@H]1CN(Cc2cc[nH]n2)CCN1Cc1ccc(F)c(F)c1 22918451 RQCABXRNOYZVOQ-OAHLLOKOSA-N 336.386 1.757 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)Nc1ccccc1 2356751129 KBMDIJLMCRDADM-IXDOHACOSA-N 333.432 1.859 0 1 EDAF C[C@]1(CO)C(=O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@@H]21 2356802158 RXDCDAQUSULMJB-PCMNTEJDSA-N 348.439 1.821 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@H]([C@@H](C)O)[C@@H]1C[C@H]23 66111719 DWLJVOJBWLYMJO-VLXZENBVSA-N 340.423 1.882 0 1 EDAF Cc1cc(NC(=O)CCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)n[nH]1 225156100 VDCMCYUAMKFKLC-UOVKNHIHSA-N 328.372 1.244 0 1 EDAF COC(=O)c1c(C(F)(F)F)nn(C[C@@H]2CCCO2)c(=O)c1OC 84707880 GMILJCDIHULMAP-ZETCQYMHSA-N 336.266 1.236 0 1 EDAF CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1CN(C)C(=O)C1CCC1 95895428 HZHPLACOGODRNN-KSZLIROESA-N 330.428 1.620 0 1 EDAF CCCCN(CC)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618014756 JAQIBBBILUZXPJ-GRDNDAEWSA-N 332.448 1.843 0 1 EDAF CC(=O)N1CCN(C(=O)O[C@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2C3=O)CC1 263590942 IREOUUKOZTXUPZ-QXSJWSMHSA-N 349.431 1.077 0 3 EDAF O=C(COC[C@H]1CC[C@H]2[C@@H](CCN2c2ncccn2)O1)N1CCCC1 299842233 MFHLWBZPDFHMFW-OWCLPIDISA-N 346.431 1.242 0 1 EDAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587786343 QAMFYELPALCYSF-VHSXEESVSA-N 325.328 1.584 0 1 EDAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(O)ncnc2[nH]1 587194925 ZTEJYBBNJJUVSK-VIFPVBQESA-N 336.396 1.576 0 1 EDAF CCOC(=O)C[C@@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559516 JRIBETBAKKFKIQ-SECBINFHSA-N 335.316 1.036 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1cccnc1)O2 587410537 XLTGWEAFIPTWIG-KRWDZBQOSA-N 346.408 1.878 0 1 EDAF COC[C@@H]1CCCN(c2nc3nonc3nc2N2CCCCC2)C1 11945230 MAVQFPKIASBNIV-GFCCVEGCSA-N 332.408 1.866 0 1 EDAF O=C(O)CCNC(=O)C[C@@H]1CC(CCCC2CCNCC2)=NO1 13760803 FTHCPLFVMYSFCZ-AWEZNQCLSA-N 325.409 1.282 0 1 EDAF CC(=O)NCCN(C)C(=O)c1nn(C)c2c1COc1ccccc1-2 1857535294 KWEYMLPVOSDELT-UHFFFAOYSA-N 328.372 1.188 0 1 EDAF CCOCCNC(=O)n1c(=O)oc2cc(C3CCN(C)CC3)ccc21 1857541863 DQAMLLSXKXKWFZ-UHFFFAOYSA-N 347.415 1.998 0 1 EDAF NCc1cc(Oc2cccc(C(=O)NCCCC(=O)O)c2)ncn1 1857609813 INNOTWVTQOPQSW-UHFFFAOYSA-N 330.344 1.322 0 1 EDAF C[C@H]1CCCCN1CCCNC(=O)c1c(O)n2ccccc2nc1=O 102848853 JJNHIYXMFFXNGV-ZDUSSCGKSA-N 344.415 1.394 0 3 EDAF CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1[nH]c2ccccc2c1CC 67884583 RQBKKPQYQQBNON-ABAIWWIYSA-N 328.416 1.408 0 1 EDAF C[C@]1(C(=O)NCCCN2CCCC2=O)CCN1CCc1ccccc1 61908503 VGSRLRFLZVMXJB-HXUWFJFHSA-N 343.471 1.822 0 3 EDAF CCOC(=O)c1ccc(NC(=O)c2ncn3c2C(=O)N(C)CC3)cc1 61921834 FUKQCPQDPDIRQF-UHFFFAOYSA-N 342.355 1.398 0 3 EDAF CN(C)CCOc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)cc1 71340340 AYBLKELBQZISRR-GEEKYZPCSA-N 330.384 1.294 0 1 EDAF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(N)N(C)C1=O 141658480 RSMBFIGTOXVILA-DNOPENIRSA-N 338.411 1.672 0 1 EDAF CC(=O)NCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 95587830 FQNWLUWHDYGQEJ-UHFFFAOYSA-N 333.417 1.143 0 1 EDAF CO[C@@]12C[C@]3(CCc4c5c3c(c(O)cc5cc[n+]4C)O1)CC[C@@H]2O 238761369 LYIPGIVTBMLULB-JVPBZIDWSA-O 328.388 1.834 0 1 EDAF CC(=O)O[C@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H]12 299806404 ISRXILAUXSHNIP-ILXRZTDVSA-N 329.352 1.647 0 1 EDAF Cc1csc([C@](O)(Cc2nc3c(N)ncnc3[nH]2)C(F)(F)F)n1 587094870 VGICSXLJSLQHHG-LLVKDONJSA-N 344.322 1.693 0 1 EDAF O=C1C[C@@H]([C@@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 587530251 FKGONHAMQBDYOT-KBPBESRZSA-N 342.284 1.369 0 1 EDAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(N)ncnc2[nH]1 587193902 IBISWNKNGSTCDQ-VIFPVBQESA-N 335.412 1.453 0 1 EDAF CN1O[C@H](n2cc3cc(-c4ccccc4)oc3nc2=O)C[C@@H]1CO 169300673 CUTCVWQUCQRXDV-HIFRSBDPSA-N 327.340 1.783 0 1 EDAF C[C@@]1(C(=O)NCCCN2CCCC2=O)CON=C1c1ccccc1 2459525 DSPPIVZMANYGII-GOSISDBHSA-N 329.400 1.556 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356352905 DNRNMGOXCLMHRN-MLHJIOFPSA-N 327.428 1.606 0 1 EDAF C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 4896361 HKODIGSRFALUTA-WJCKYZGASA-N 335.400 1.193 0 1 EDAF in-vitro Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccncc1)C1=C(O)CCCC1=N2 100703179 BNFKDIXEGOPWAM-ZDUSSCGKSA-N 338.367 1.693 0 1 EDAF COc1cc(C[C@@]2(C)C(=N)NC(=S)NC2=O)cc(OC)c1OC 103169227 XDRBXIFWCCJBST-HNNXBMFYSA-N 337.401 1.243 0 1 EDAF O=C(O)c1cc(CN2CCc3ncncc3C2)c2ccccn2c1=O 66097810 FSNQUQOIGDGLBA-UHFFFAOYSA-N 336.351 1.346 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCCCC2)c1=O 1911576642 UYVOGVAKEONJKH-UHFFFAOYSA-N 331.416 1.680 0 1 EDAF CC(=O)O[C@@H]1C=C[C@]23c4cc5c(cc4CN(C[C@@H]2O)[C@@H]3C1)OCO5 85828189 NWAYYOQRSAEORM-GQAVTEOGSA-N 329.352 1.103 0 1 EDAF C[C@H]1CN(c2ncnc3c2nc(C2CC2)n3[C@H]2CCNC2)C[C@@H](C)O1 84687656 PTZURNYABASUMV-SCRDCRAPSA-N 342.447 1.852 0 1 EDAF C/C=C(/C)C(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)/C(C)=C\C)C[C@H]([C@H]1O)N2C 85508530 FRQMNJFBOJQRAQ-CWXWPDRZSA-N 337.416 1.580 0 1 EDAF biogenic,in-vitro CC(=O)Nc1cccc(Oc2cncc(NCCOCCO)n2)c1 82068542 OVXISAPNUIOLAS-UHFFFAOYSA-N 332.360 1.648 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1cccnc1 618013853 AALLTMCKHYGKPV-GHJWDPDVSA-N 325.372 1.228 0 1 EDAF CC(=O)N1N=C(c2ccco2)O[C@H]1C(=O)N(C)CCc1ccccc1 299852008 LWMVASYJQFKYJP-SFHVURJKSA-N 341.367 1.847 0 1 EDAF CCCCS(=O)(=O)N[C@H](c1nc2ccnc(N)c2[nH]1)C(C)C 586932915 LOJMMPHUZUIALA-NSHDSACASA-N 325.438 1.957 0 1 EDAF COc1ccc(CCCc2nc3c(O)nc(O)nc3[nH]2)cc1OC 587925369 NRFIUIZLMNMMIF-UHFFFAOYSA-N 330.344 1.957 0 1 EDAF Nc1ncc(-c2nc3c(F)cnc(Br)c3[nH]2)c(O)n1 587253158 CGISPIIVJUUOHH-UHFFFAOYSA-N 325.101 1.604 0 1 EDAF CCOC(=O)C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963553232 SESZPYHKGBXZDL-YVEFUNNKSA-N 335.356 1.037 0 1 EDAF COC(=O)[C@@H](N1C(=O)c2ccccc2C1=O)[C@@]1(C)CC(Cl)=NO1 5823106 GYDATEDCZIIRPF-IAQYHMDHSA-N 336.731 1.556 0 1 EDAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CNCCO 1857618012 HKNRILUASQTNFG-KRWDZBQOSA-N 343.423 1.824 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccnc(N)c3)c(F)c2)C(=O)O1 1241170756 QWBVEEPMHGZDTO-ZDUSSCGKSA-N 344.346 1.931 0 1 EDAF CS(=O)(=O)c1c(F)cc(-c2cc(C(N)=O)c(Cl)nn2)cc1F 6919 XMRJIMYTGHJRAT-UHFFFAOYSA-N 347.730 1.578 0 1 EDAF Cn1cc(C(=O)NC[C@@H]2CCCO2)c2c3ccccc3n(C)c2c1=O 423569 VKVDSBRYLXDDLV-LBPRGKRZSA-N 339.395 1.939 0 1 EDAF Cn1cc(CN2C[C@H](F)[C@@H](OCc3nc4cccnc4[nH]3)C2)cn1 2356300935 ZUVDNWKMVSLMOQ-JSGCOSHPSA-N 330.367 1.431 0 1 EDAF O=C(COC(=O)[C@H]1CCC(=O)N1)Nc1ccccc1OC(F)F 3244879 HZARHYVQCFRNOK-SECBINFHSA-N 328.271 1.048 0 3 EDAF CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ccc(C)cn3)cc21 6778636 JWSIYZYBCKFWNW-UHFFFAOYSA-N 347.396 1.936 0 3 EDAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NCC3CC3)C[C@H](O)[C@H]2CO)n1 2356289503 WNLUFNZTIYVIND-NXOAAHMSSA-N 333.476 1.674 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(F)cc3)[C@H](O)[C@H]2O)n1 2356295958 YWQRSNLWWQANMT-CBVHJVASSA-N 346.402 1.808 0 1 EDAF CCCS(=O)(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 28649008 XCDHUOGFNCRUNO-UHFFFAOYSA-N 342.373 1.946 0 1 EDAF CC(C)(C)n1cc(C(=O)O)c(=O)c2ccc(N3CC[C@@H](N)C3)cc21 103280496 WQHCWPPKZZDEAU-LLVKDONJSA-N 329.400 1.992 0 1 EDAF Oc1ccc2cc1-c1cc(ccc1O)C[C@H](O)[C@H](O)C[C@H](O)CC2 2356402717 OBZRBUWABURSJK-ZNZDAUKMSA-N 330.380 1.726 0 1 EDAF COc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3 118734788 HFUOSTOTVRUBOB-UHFFFAOYSA-N 329.400 1.727 0 1 EDAF CC(=O)C1=COC[C@@H]2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H](C[C@@H]12)N3 14417380 JUWMPKQYUSKQSY-FMPVKXHFSA-N 338.407 1.771 0 1 EDAF biogenic CCN(CC)S(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1 95562936 MWWTWWBMSMSISW-UHFFFAOYSA-N 346.416 1.404 0 1 EDAF Cc1cnc(Cl)c2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc12 587204334 PXLCTTHLXJCALT-SECBINFHSA-N 337.811 1.999 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)cnc2[nH]1 586939455 PBNJOWVWXZOESO-SSDOTTSWSA-N 340.796 1.384 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NCCCc1ccccc1 587555786 SDAWFLSGGKLGMX-UHFFFAOYSA-N 338.367 1.728 0 1 EDAF Cc1c(Br)cnc2[nH]c([C@@H]3CSCC(=O)N3)nc12 587042189 AQVKAYSMKRQPKC-ZETCQYMHSA-N 327.207 1.933 0 1 EDAF CC(C)(C)n1c(=O)[nH]n([C@@H]2NN=Cc3cccc4cccc2c34)c1=O 5846852 IFKHBTYTLLZHPJ-HNNXBMFYSA-N 337.383 1.730 0 1 EDAF C[C@]12C[C@H](O)CC(CO)(CO)[C@H]1[C@H](O)C[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3 169296081 YPPPTXCDCPVIBS-AEVHNIOLSA-N 336.472 1.552 0 1 EDAF CC1=Nc2nnnn2[C@H](c2ccncc2)[C@H]1C(=O)Nc1cccnc1 169687843 QGQAVEGTYWNIPM-UONOGXRCSA-N 334.343 1.413 0 1 EDAF N=c1nc(-c2ccccc2CO)[nH]c(=NCc2ccccc2F)[nH]1 1857539267 DGESORREBOTVMW-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF COc1ccc(OC[C@H]2SCCN2C(=O)Cn2ccnc2)cc1 3786197 NFVMEWLXJNWRCV-MRXNPFEDSA-N 333.413 1.872 0 1 EDAF Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@@H]1CN[C@@H](CO)C1 3827991 SKYAUASQUBDEOI-NEPJUHHUSA-N 325.372 1.281 0 1 EDAF O=C(c1cc(S(=O)(=O)N2CCOCC2)cs1)N1CCCC1 7006356 ORNJYJVZDOZQFG-UHFFFAOYSA-N 330.431 1.005 0 1 EDAF COc1ccc2c(c1)[n+]([O-])nc(NCO[C@@H](C)c1ccccc1)[n+]2[O-] 102819181 OZBOEXAZTJVJJT-LBPRGKRZSA-N 342.355 1.657 0 1 EDAF O=c1[nH]c2c(Br)cc(Br)cc2n(O)c1=O 101263299 RQZIVSSLBRXCME-UHFFFAOYSA-N 335.939 1.452 0 1 EDAF COc1ccc(CNc2nc(NCCO)nc3c2ncn3C)cc1 26647006 STRUDWLUFCRTRP-UHFFFAOYSA-N 328.376 1.388 0 1 EDAF O=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)Nc1cccc(Cl)c1 29404252 CFSHLTGHQMIELD-QMMMGPOBSA-N 338.669 1.800 0 1 EDAF O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCC1CCCC1 2356431812 GOIBZOVOWXBGCI-FQKPHLNHSA-N 327.812 1.342 0 1 EDAF CC(=O)c1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccco2)no1 12482170 QSNCQXRCHPNYPJ-KBPBESRZSA-N 345.399 1.945 0 1 EDAF biogenic O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O)Nc1ccccc1 2356751131 KBMDIJLMCRDADM-ULQDDVLXSA-N 333.432 1.859 0 1 EDAF NC(=O)Cn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 71295040 CCWKTSXXPCIXCO-UHFFFAOYSA-N 332.367 1.638 0 1 EDAF Cc1ccc(S(=O)(=O)N2CCO[C@@H](C3=CCCN(C)C3)C2)cc1 40846356 BHNLBZUKHWTJKF-QGZVFWFLSA-N 336.457 1.646 0 1 EDAF CCCC[C@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O 49070748 OSHMAGWLYCFUNX-ZDUSSCGKSA-N 328.434 1.997 0 1 EDAF CCN1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95797079 YPNLXOUGQFNUKR-IPYPFGDCSA-N 339.233 1.440 0 1 EDAF COc1cc2c3c(c1OC)C1=CC[C@H](O)C[C@@H](O)[C@@H](O1)[C@@H]3N(C)CC2 238739906 OLOHLLRDMVSIEU-PCHOHSICSA-N 347.411 1.488 0 1 EDAF Nc1nc(N2CCN3CCCC[C@H]3C2)cc2nc(-c3ccco3)nn12 253684668 NNJCLZSWRSXCMM-LBPRGKRZSA-N 339.403 1.641 0 1 EDAF C[C@H]1CN(CCc2ccccc2)C[C@]12CCN(CC(=O)N(C)C)C2=O 299841817 RGYGPTWMHWYPKX-OXJNMPFZSA-N 343.471 1.488 0 1 EDAF CNC(=O)[C@H]1C[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587236129 SUEROSIQELWWRS-MNOVXSKESA-N 338.371 1.472 0 1 EDAF CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1 587556849 ZYJDASSYVPKQOM-ZDMBXUJBSA-N 344.371 1.007 0 1 EDAF O=C1CCC2=C(CCC[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)N1 962904526 VZTDMZRGHZMTCR-MAUKXSAKSA-N 330.359 1.968 0 1 EDAF Cn1cnnc1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970295 ROOBECKZCWYQCF-GZMMTYOYSA-N 328.706 1.435 0 1 EDAF COc1ccc2c(O)c(/C=C/C(=O)N3CCC=CC3=O)c(=O)oc2c1 1772632748 GHDDGOLCSSLGOG-BQYQJAHWSA-N 341.319 1.836 0 1 EDAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc2c(c1)OCCN2C 1772651780 YBPKYGICTWZEGM-UHFFFAOYSA-N 336.417 1.666 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](O)[C@@H](OC(C)=O)[C@@H]2[C@@H]31 5166451 JKXPUEOBLNILSU-DZJNRPSUSA-N 331.368 1.305 0 1 EDAF O[C@@H]1CN(Cc2ccc(F)cc2Cl)CC[C@H]1N1CCOCC1 14971391 YIXRDWPIKGDETA-HZPDHXFCSA-N 328.815 1.747 0 1 EDAF Cc1ccc(CN2CCN(c3cnnc(O)c3Cl)CC2=O)cc1 1857569248 JCXHKIUEDZPRRQ-UHFFFAOYSA-N 332.791 1.993 0 1 EDAF COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F 1857596694 WVBYVBJYEZVBGY-GFCCVEGCSA-N 343.362 1.520 0 1 EDAF Cn1cc(-c2nn(CC3CCN(C#N)CC3)c3ncnc(N)c23)cn1 1857767781 QIGXWHRSTSVZHH-UHFFFAOYSA-N 337.391 1.002 0 1 EDAF CC(C)S(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 1857771873 RHJRMSRICKVSAN-ZDUSSCGKSA-N 349.460 1.597 0 1 EDAF COC(=O)c1ccc(CNC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1 3244711 ADAWEUHCYBVIDX-NUEKZKHPSA-N 343.379 1.845 0 1 EDAF C[C@@H]1CC(=O)O[C@H](C)CC=CC(=O)O[C@H](C)[C@H](O)C=CC(=O)O1 2356378595 QTVMZKJQTJNPJL-FDYHWXHSSA-N 326.345 1.049 0 1 EDAF Cc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)C[C@H](O)C2)cc1 105846153 YTMNYBFULYOSDR-HNNXBMFYSA-N 344.436 1.902 0 1 EDAF CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(F)cc(F)c1F 27305231 ORNBXRZKPRNULN-UHFFFAOYSA-N 345.325 1.486 0 1 EDAF COc1ccc(OCCCCC(=O)O)cc1Cc1cnc(N)nc1N 24799342 ALDCXILJAYAUTH-UHFFFAOYSA-N 346.387 1.874 0 1 EDAF in-vitro CN1CC[C@@]23CCC(=O)[C@]4(O)O[C@@H](C[C@]142)c1cc2c(cc13)OCO2 2356626569 CRHLDFQHFBGPOT-HPBDAGMYSA-N 329.352 1.254 0 1 EDAF CCN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1 36216223 BAYWFUYMXDWMLB-ROUUACIJSA-N 343.471 1.778 0 1 EDAF NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085280 UCZSUISWYHUJBA-LLVKDONJSA-N 329.312 1.160 0 1 EDAF CCOC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1 473125768 YGVOVZLNPVZTQP-UHFFFAOYSA-N 345.359 1.832 0 1 EDAF Cc1ncc(-c2nc3c(O)nc(N)nc3[nH]2)c(C)c1Br 586979252 KOFQDIADHNODTD-UHFFFAOYSA-N 335.165 2.082 0 1 EDAF CC(=O)N[C@H](Cc1nc2c(O)nc(O)nc2[nH]1)c1ccc(C)cc1 587217717 YPMHLSVHCOQBBH-LLVKDONJSA-N 327.344 1.492 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958943 KGSRKKJUSGRDGL-OAQYLSRUSA-N 341.458 1.472 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3ncc(Br)cc3[nH]2)c1 586930039 MRBLDZZEUIOJMR-UHFFFAOYSA-N 342.178 1.363 0 1 EDAF Cn1nnc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1C(F)F 587127996 DWIZJKTXFKYNNA-UHFFFAOYSA-N 327.316 1.700 0 1 EDAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(O)nc(O)nc2[nH]1 586882071 JDOMGHXMULMPIK-UHFFFAOYSA-N 326.312 1.693 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cnncc3[nH]2)cc1 586941960 YMPBCEYVMZUQRH-VOTSOKGWSA-N 329.385 1.752 0 1 EDAF CCCCS(=O)(=O)N[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)C(C)C 586933815 YGMHAUIETWFQDM-SNVBAGLBSA-N 326.426 1.134 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CS(=O)(=O)C2)N1 587844019 LKPYDVJKRSKVCA-SSDOTTSWSA-N 334.210 1.746 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(-c3nn[nH]n3)cc1)NCC2 962926659 SVYBPFMCHWTHJP-QGZVFWFLSA-N 348.410 1.804 0 1 EDAF CCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21 13745143 OEZUVFVPUUBTEN-UHFFFAOYSA-N 334.376 1.097 0 1 EDAF O=C([C@H]1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1 103244085 NJFZTKMJPXQEAK-GOSISDBHSA-N 347.503 1.574 0 1 EDAF Cn1c(=O)c2c(cc(NC(=O)c3ccc(Cl)cc3)n2C)n(C)c1=O 101657205 QFZGBTDEZXTGJK-UHFFFAOYSA-N 346.774 1.481 0 1 EDAF NCCCC[C@H](NC(=O)c1ccc(-c2cccc(O)c2)cc1)C(N)=O 64361442 ICNGGTFPFNTKIT-KRWDZBQOSA-N 341.411 1.772 0 1 EDAF CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1F 27309170 HVKZGKFAALIIEH-UHFFFAOYSA-N 327.335 1.346 0 1 EDAF COC(=O)[C@H](CCSC)NC(=O)COc1ccc(C=O)cc1 28821197 YUIYGEOGVXSLGX-ZDUSSCGKSA-N 325.386 1.289 0 1 EDAF CCOC(=O)/C=C1\CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@H]12 45392971 LJURXGOLXIHGOS-IXGKHMISSA-N 347.367 1.569 0 1 EDAF Cn1c(=O)c2c(nc(CSc3cccc(F)c3)n2C)n(C)c1=O 84742507 JRHPTDCNHORYQN-UHFFFAOYSA-N 334.376 1.402 0 1 EDAF O=C(N[C@@H](CSCc1ccccn1)C(=O)O)c1ncccc1O 98208557 KMBXCWNZAPWGKZ-NSHDSACASA-N 333.369 1.299 0 1 EDAF in-vitro CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 96901065 WHQLYJSNDOIVHJ-LKQDWFRTSA-N 334.372 1.257 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2C[C@@H]1CCCO1 140768048 LPRWBAQTSQZBMK-QMMMGPOBSA-N 339.193 1.624 0 1 EDAF CCCn1nc(-c2ccc(CC)cc2)nc2c(=O)n(C)c(=O)nc1-2 96282739 KUTPXBGTXYTKCV-UHFFFAOYSA-N 325.372 1.476 0 1 EDAF O=C(Nc1nn[nH]n1)[C@H](c1ccccc1)S(=O)(=O)c1ccccc1 621478313 NXVJMSCGKSPTNP-ZDUSSCGKSA-N 343.368 1.353 0 1 EDAF O=C(NCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1cscn1 587028764 VRPFHTZVDJRPDF-UHFFFAOYSA-N 338.370 1.196 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587204307 PBQYBKUQGAXVLD-LBPRGKRZSA-N 344.375 1.224 0 1 EDAF CN1C(=O)/C(=C/c2ccc(=O)n(Cc3ccccc3)c2)NC1=S 584904645 ORESZEYKAHLKRD-ZROIWOOFSA-N 325.393 1.584 0 1 EDAF in-vitro Oc1nc(O)c2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2n1 587039139 CICMZYPFMZPEDG-VHSXEESVSA-N 329.385 1.710 0 1 EDAF COC(=O)[C@]1(C)COCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455547 OGTLDBHQACMWBV-OCBCSQNSSA-N 332.352 1.781 0 1 EDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587236367 VKRHTWZVRGUOKZ-BQBZGAKWSA-N 338.161 1.873 0 1 EDAF O=C(Cn1cncn1)N1CCOc2ccc(CN3CCCC3)cc2C1 12023688 GNENUFWNHFHNIY-UHFFFAOYSA-N 341.415 1.295 0 1 EDAF CC[C@H](C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O 13584097 IMTGUGLNCFNYNG-KWQFWETISA-N 345.446 1.120 0 1 EDAF N[C@@H](CSC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)O 13757247 PFHGBMLIIWQSFL-JTQLQIEISA-N 345.376 1.877 0 1 EDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356296077 KDZMFYOULOCLSR-SFFUCWETSA-N 331.416 1.698 0 1 EDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O 2356394864 HXASFWLBCSXPEV-OEHWGYQKSA-N 338.356 1.128 0 1 EDAF C[C@H](O)CN(C[C@H](C)O)C[C@@H](O)COc1cccc2ccccc12 28763560 MTYUQXAZBSKVAX-YQQAZPJKSA-N 333.428 1.643 0 1 EDAF CC1=NNC(=O)[C@@H]1[C@@H]1CC(c2c[nH]c3ccccc23)=NNC1=S 102963791 YVGSPAVLFMRTFE-HZMBPMFUSA-N 325.397 1.931 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](OC(C)=O)C[C@@]1(C)OC2=O 2356717292 NRCQFDXVYVENDF-RVSPLBMKSA-N 334.324 1.410 0 1 EDAF CC=CC(=O)O[C@H](C=C[C@H](OC(C)=O)[C@@H]1CCC(=O)O1)[C@H](C)O 2356813573 CIDOIJYZSYZLQF-GHYVTOPFSA-N 326.345 1.049 0 1 EDAF Cc1ccc2c(c1)C(O)=C(C(=O)Nc1ccccn1)N(C)S2(=O)=O 39029445 AXIKERUEVQMHGZ-UHFFFAOYSA-N 345.380 1.889 0 1 EDAF COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1 36383491 AMQWRDPYXMKEIK-UHFFFAOYSA-N 339.351 1.390 0 3 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCN(C)C(=O)[C@@H]1[C@@H](O)O3 14692644 NMSBKDIKDQAURQ-LCUABVJFSA-N 331.324 1.080 0 1 EDAF biogenic CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccccc1 96020330 WALMMMAYAPVNTD-ZDUSSCGKSA-N 329.443 1.497 0 3 EDAF CS(=O)(=O)c1ccc(-c2ccc3c(N)c(C(N)=O)nnc3c2)cc1 95592785 LGJDNSHFSUCVIW-UHFFFAOYSA-N 342.380 1.381 0 1 EDAF COC[C@@]1(C)O[C@](C)(n2cnc3c(N)ncnc32)C(C)(C)[C@@]1(C)N 95535498 AZOQTOZJBGSAPA-OAGGEKHMSA-N 334.424 1.260 0 1 EDAF NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1 95589506 OYTPFDVBHFDGRO-UHFFFAOYSA-N 334.401 1.666 0 1 EDAF CC(=O)NC[C@@H]1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 96928824 UOCRSSPZGFHJIM-LLVKDONJSA-N 334.307 1.645 0 1 EDAF CC(C)(C)C(=O)N1CC[C@@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 25423415 CSBUSEILJDZVLW-QWHCGFSZSA-N 333.363 1.898 0 1 EDAF biogenic COc1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 169301777 QBIXQUUWHHOLLI-XAMOSUDMSA-N 345.351 1.375 0 1 EDAF COCCN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC(=O)NN1 207886798 POHLWCGMARHMCH-CYBMUJFWSA-N 343.786 1.237 0 1 EDAF CCc1c(C)nc(N)n2c(SCC(=O)N3CCC[C@H](C)C3)nnc12 1331412 RCYYEBDCLOMNBE-JTQLQIEISA-N 348.476 1.928 0 3 EDAF O=C(O)c1cc(C2CC2)c2cc(N3CCNCC3)c(F)cn2c1=O 6524358 JXBFYSXNHADFGC-UHFFFAOYSA-N 331.347 1.424 0 1 EDAF COc1ccc(CN2C[C@H](O)CN(C(=O)C3CCC3)CC2=O)cc1 105846129 BAJCCBKSEKAGTM-HNNXBMFYSA-N 332.400 1.027 0 1 EDAF O=C(O)c1cn(C2CC2)c2cc(N3C[C@@H]4C[C@@H]3CN4)c(F)cc2c1=O 100427999 LHZDPJRHQVYKPA-GXSJLCMTSA-N 343.358 1.724 0 1 EDAF CCCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@H]1O 58648836 LPPXLESBELOVPC-ZENOOKHLSA-N 337.493 1.561 0 1 EDAF CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)C(=O)O 114386442 ODAIHABQVKJNIY-NDKCEZKHSA-N 340.420 1.462 0 1 EDAF O=C1N[C@H](c2ccccc2)C(=O)N1C[C@@H](O)COc1ccccc1 66075645 ZBGHOJHONUVRAZ-GDBMZVCRSA-N 326.352 1.719 0 1 EDAF CC(=O)N1CCCCNC[C@@H](c2ccccc2)CC(=O)NCCC1 2356557438 OJHBIIMDJHZZCQ-SFHVURJKSA-N 331.460 1.899 0 1 EDAF CCOCn1c(Cc2cc(C)cc(C)c2)c(N(C)C)c(=O)[nH]c1=O 84671447 AXDQTVHZYRQIIQ-UHFFFAOYSA-N 331.416 1.804 0 1 EDAF C=CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1 45370201 JHLYNYOFTITACS-UHFFFAOYSA-N 330.340 1.347 0 1 EDAF NC(=O)N1CCCc2cc(-c3cncc([C@]4(O)CCOC4)c3)cnc21 221403324 JBLOUOQPNSNMCD-SFHVURJKSA-N 340.383 1.583 0 1 EDAF CCCNC(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccc(C)cc3)C[C@@]23C=C[C@H]1O3 299882477 PUQVVVLXUHBEAI-VIPLHTEESA-N 340.423 1.803 0 1 EDAF Oc1nc(S)nc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc12 587171552 OJTWOGQQOJMJBM-UHFFFAOYSA-N 334.332 1.944 0 1 EDAF COCc1nc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cs1 963491397 NIDNBDNZMBQNPO-NHYWBVRUSA-N 334.397 1.992 0 1 EDAF O=C(CCCO)CCCCCCCCCC1=N[C@H](CO)[C@@H](O)[C@@H]1O 13380007 CMHLWFDIUYEHTJ-KZNAEPCWSA-N 343.464 1.376 0 1 EDAF biogenic,in-vitro COC(=O)c1cn2ncnc(Nc3cc(C(N)=O)ccc3C)c2c1C 14974197 ZDGDOXAQILZWIJ-UHFFFAOYSA-N 339.355 1.975 0 1 EDAF COc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccc(C)cn2)n1 204756259 UHQWBFDAIHPSGF-UHFFFAOYSA-N 349.354 1.879 0 1 EDAF COC(=O)CN1CCCC[C@H](NC(=O)CCCc2ccccc2)C1=O 3801448 OWOVUGPXIFYCEV-INIZCTEOSA-N 346.427 1.680 0 1 EDAF O=c1cnc2cnc(N3CCOCC3)nc2n1Cc1cccs1 4239172 BYRQEEMXPWQGNT-UHFFFAOYSA-N 329.385 1.133 0 1 EDAF Cc1c(F)c(N2CCNCC2)nc2c1c(=O)c(C(=O)O)cn2C1CC1 27561900 ASILTIBOLNLADA-UHFFFAOYSA-N 346.362 1.287 0 1 EDAF COc1ccc(CNS(=O)(=O)CCNCCc2ccccc2)cc1 61931120 WTDMVIRRJDKWGJ-UHFFFAOYSA-N 348.468 1.947 0 3 EDAF CC(C)CCN[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1ccccc1 2356816191 CYTRWFHOMMFROK-QZWWFDLISA-N 343.431 1.683 0 1 EDAF CNC(=O)[C@H](Sc1nc2nc(C)cc(C)n2n1)c1csnn1 40584438 JMJOYGPTQYYTEX-SECBINFHSA-N 335.418 1.172 0 1 EDAF CN1CCN(c2nc3c(c(OCc4ccco4)n2)CCNCC3)CC1 96928123 MEXVUJOEWHCJIG-UHFFFAOYSA-N 343.431 1.089 0 1 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NC(C)(C)C 299843922 ZTSYQKMPRRGWIQ-ZBFHGGJFSA-N 347.459 1.861 0 1 EDAF Oc1nc(O)c(I)c(CNC2CCCCC2)n1 1857594548 KIHCCUSNYDCZRO-UHFFFAOYSA-N 349.172 1.915 0 1 EDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(=O)Nc1ccc(O)cc1 1772581795 QPFVYFOSPFNPDT-CYBMUJFWSA-N 339.307 1.230 0 1 EDAF NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cn[nH]c3)sc12 1772658182 XYRHWJSMSHOTBM-JTQLQIEISA-N 342.428 1.949 0 1 EDAF CCOCCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2 13581886 KXEAUEVTGUREDR-AWEZNQCLSA-N 330.425 1.375 0 1 EDAF COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1 13726340 SKURXRXOSRKSPF-UHFFFAOYSA-N 348.446 1.284 0 1 EDAF O=c1n(CCCN2CCN(c3ccccc3)CC2)c(O)c2n1CCC2 169714890 FYXVLQWAEZZMOG-UHFFFAOYSA-N 342.443 1.514 0 1 EDAF O=C(CN1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21)N1CCCC1 201445804 CILWIAGKGVRYFS-MRXNPFEDSA-N 341.411 1.650 0 3 EDAF CO[C@H]1C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=C[C@H]1O 208162816 GLCODCHWRNNCKH-QXGSTGNESA-N 329.396 1.619 0 1 EDAF NC(=O)c1ccc(-c2cnn3ccc(=NCc4ccccn4)[nH]c23)cc1 1857567668 OSHIEAFPXASVQE-UHFFFAOYSA-N 344.378 1.924 0 1 EDAF Cc1c(C(=O)N2CCCCC2)cnn1-c1nc(O)c2c(n1)CCC2 1857587354 CTMCWKIBNPAFDM-UHFFFAOYSA-N 327.388 1.791 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356331843 RZKWUOOSGIFSGP-QKGCVVFFSA-N 325.405 1.270 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](O)[C@@H]1O 2356293854 LFKJAABWAFRRTG-FTYKPCCVSA-N 333.306 1.192 0 1 EDAF CC(C)CSC[C@H]1C[C@@H](n2cnc3c(N)nccc32)[C@@H](O)[C@@H]1O 58528996 YWYVJYYRPPJEDC-PZTHBURQSA-N 336.461 1.686 0 1 EDAF CC(=O)Cc1noc(C2=C(O)c3ccccc3S(=O)(=O)N2C)n1 101226898 MIORZODKHPXETJ-UHFFFAOYSA-N 335.341 1.219 0 1 EDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(OC)c1O 100159395 OGGVSBOPKJAJQA-SJORKVTESA-N 348.307 1.498 0 1 EDAF Cn1ccnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1nccn1C 118617415 OVSNPTZKZPHLSC-UKRRQHHQSA-N 347.382 1.689 0 1 EDAF CC(=O)NCc1ccc(CN2CCN(c3nccn3C)CC2)cc1 27991734 PBNRQYARCKEUPM-UHFFFAOYSA-N 327.432 1.378 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](O)[C@H](OC(C)=O)C[C@@]1(C)OC2=O 2356717289 NRCQFDXVYVENDF-DXCKQFNASA-N 334.324 1.410 0 1 EDAF COCn1cc(C[C@@H]2NC(=O)[C@H]3CCCN3C2=O)c2ccccc21 2356799780 UVWLHWSBJGZEIW-GOEBONIOSA-N 327.384 1.277 0 1 EDAF CC[C@@H](C(N)=O)N1C[C@H](C[C@H](C)I)CC1=O 34053801 UMWCSODNRCPYON-YIZRAAEISA-N 338.189 1.312 0 1 EDAF O=C(Nc1ccon1)c1[nH]cnc1C(=O)N1CCc2ccccc2C1 36387779 ZQPFNPUSJXJFPP-UHFFFAOYSA-N 337.339 1.849 0 3 EDAF Cn1ccc2cc(CNC(=O)[C@H]3[C@H](C(=O)O)[C@@H]4CC[C@H]3O4)ccc21 71341312 RGIWFHCPNNRHJK-QKPAOTATSA-N 328.368 1.673 0 1 EDAF O[C@H](CSc1nnnn1-c1ccccc1)CN1CCCCCC1 84672257 XEHSTNLSIWFKKJ-HNNXBMFYSA-N 333.461 1.991 0 1 EDAF O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccccc1 95678467 SOYBDXBXTZOLGY-HRCADAONSA-N 332.400 1.450 0 1 EDAF CN1C(=O)[C@@H]2N[C@H](/C=C/c3cccc(Cl)c3)N(C)[C@@H]2N(C)C1=O 253638302 JTPRUPCZQCGCFK-RBTFIAGQSA-N 334.807 1.433 0 1 EDAF C[C@H](O)[C@@]12CN(C)[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 257452305 JDFOFHZAWHYLEB-QTAZHMEXSA-N 340.423 1.222 0 1 EDAF CC1CCC(NC(=O)c2cc3cccnc3n(CCO)c2=O)CC1 299839190 RWSHWYIQVOMVLL-UHFFFAOYSA-N 329.400 1.697 0 1 EDAF Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1 653668353 UHBUWVOGMJVWLO-UHFFFAOYSA-N 347.338 1.935 0 1 EDAF C[C@H](CCC(=O)O)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587963486 XXNNZINVGMQAIK-SNVBAGLBSA-N 339.417 1.857 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cnc(Cl)[nH]c-2n1 586950049 NREVUEKFKNCYKM-UHFFFAOYSA-N 337.792 1.920 0 1 EDAF CCNC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587230722 MAIVQUPUHDITQB-UHFFFAOYSA-N 327.388 1.387 0 1 EDAF COc1ccc2nc(-c3ccc(O)cc3O)c(=O)n(CC(=O)O)c2c1 1772570284 AAYSVCXDZGIHHE-UHFFFAOYSA-N 342.307 1.568 0 1 EDAF CN(C)C[C@@H]1COc2ccc3nc4n(c3c2C1)C[C@@H](CN(C)C)CN4 13675193 FIPRRHYNEZXZGC-ZIAGYGMSSA-N 343.475 1.752 0 1 EDAF CS(=O)(=O)Nc1cc2c(cc1OC1CCOCC1)C(=O)CC2 13744822 UMLFTPSNVFTJRW-UHFFFAOYSA-N 325.386 1.745 0 1 EDAF NC(=O)c1cc([C@H](O)CNCC[C@H](O)c2ccccc2)ccc1O 27736319 FEGQWMZBZHERAC-DOTOQJQBSA-N 330.384 1.238 0 1 EDAF CN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1[C@@H]2c1ccc(Br)cc1 100085556 HDVCJVJMRMQBFU-CLLJXQQHSA-N 345.262 1.491 0 1 EDAF CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 101927003 ZVKIQMLVOPYBRU-OGNFBWPZSA-N 341.407 1.964 0 1 EDAF COCCNc1nc(-c2ccc(CN)cc2)cc2ncn(C)c(=O)c12 115626548 KMONJIQJRIUURA-UHFFFAOYSA-N 339.399 1.513 0 1 EDAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@@H]1O 27330116 RUGMUNCUMXMEDQ-ZNMIVQPWSA-N 332.404 1.817 0 1 EDAF CC(C)(C)c1ccc(CCP(=O)(O)O)c(C[C@@H](N)C(=O)O)c1 28260383 VRAIUNGUWFCSOV-CYBMUJFWSA-N 329.333 1.659 0 1 EDAF CCC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1 73313636 JTDUIYLUZOLGFI-ZDUSSCGKSA-N 328.409 1.895 0 1 EDAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@H](O)[C@H](O)C(C)(C)O3 15216889 KXHMBKASJFMDCK-WFASDCNBSA-N 335.356 1.121 0 1 EDAF biogenic COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1 40893540 LSCBKQOZIVXZJF-UHFFFAOYSA-N 330.369 1.590 0 1 EDAF O[C@H]1[C@H](O)C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)[C@H]1O 40753845 YNNCSTZOAWTUPJ-MKXGPGLRSA-N 327.380 1.590 0 1 EDAF CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95794375 FLWNIYDVCARAJC-RTBURBONSA-N 344.455 1.474 0 1 EDAF CCN(CCN1C=CN(C)/C1=C/N=O)S(=O)(=O)C(F)(F)F 148111254 BOFQWAXFUROZTO-HJWRWDBZSA-N 328.316 1.442 0 1 EDAF NC(=O)c1cnn2c1n[n+]([O-])c1ccc(OCc3cccs3)cc12 95601073 TXVVVYQBOBTMEC-UHFFFAOYSA-N 341.352 1.255 0 1 EDAF CC(C)c1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95677856 TWVDNKQJDYICCW-IJEWVQPXSA-N 336.436 1.226 0 1 EDAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(F)cc1 96021233 GXFLFNSNUDTHGM-ZDUSSCGKSA-N 347.433 1.636 0 3 EDAF CS(=O)(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1ccccn1 95563268 RLLOWFINTIUPOI-AWEZNQCLSA-N 331.397 1.801 0 1 EDAF CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 621476396 NQJNVMCWYVORER-ZDUSSCGKSA-N 336.344 1.572 0 1 EDAF CCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CC)c1=O 473083435 BQXKDZUNKSTFJD-UHFFFAOYSA-N 326.400 1.722 0 1 EDAF CCOC(=O)c1cn(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)nn1 587651478 UUMBPRWNICREIN-UHFFFAOYSA-N 348.384 1.637 0 1 EDAF COCCOc1cc(Cc2cnc(N)nc2N)cc2cccnc12 1551197 JPJZDOMKOVMUEI-UHFFFAOYSA-N 325.372 1.805 0 1 EDAF CCNC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(OC)cc3[nH]2)C1 2356316377 CHFHQMAOUOPEAA-FZMZJTMJSA-N 336.367 1.840 0 1 EDAF CCN(CC)C(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21 6916439 LOMGECBGCMUDIR-UHFFFAOYSA-N 344.337 1.931 0 1 EDAF COc1ccc(CN2C[C@@H]3CN(C4CCOCC4)CCN3C2=O)cc1 2356287726 OWCXYVZGBQBWMH-KRWDZBQOSA-N 345.443 1.796 0 1 EDAF C[C@@H]1OC(=O)C[C@@H](C)OC(=O)C=CC[C@@H](C)OC(=O)C=C[C@@H]1O 2356387921 LHDGUPDIEZSEGS-NDBYEHHHSA-N 326.345 1.049 0 1 EDAF Cc1csc(NC(=O)[C@H]2CCC[C@H](N(C)C)CN(C)C(=O)C2)n1 2356302389 UJQRZDQAIZMORD-STQMWFEESA-N 338.477 1.969 0 1 EDAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(F)(F)F)s1 66101172 YGLHYOFVJMEHOT-UHFFFAOYSA-N 328.208 1.893 0 1 EDAF CN(Cc1cccnc1)C[C@H](O)COc1ccc2[nH]c(=O)ccc2c1 27182939 UHDAXRHPYZRXEP-INIZCTEOSA-N 339.395 1.795 0 1 EDAF CC(C)n1nc(-c2cccc(S(N)(=O)=O)c2)c2c(N)ncnc21 64504166 WDMOOFMBMGLZGY-UHFFFAOYSA-N 332.389 1.304 0 1 EDAF O=C(O)CC=CC[C@@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)CCC(=O)O 2356527997 QRKPLLLQZJCOLR-YNEHKIRRSA-N 326.345 1.188 0 1 EDAF CN(C)CCC(=O)NCc1ccc2c(n1)N(C)c1ncccc1N2C 28089322 YHSMUTURWZVGDM-UHFFFAOYSA-N 340.431 1.894 0 1 EDAF COc1c(O)cc(O)c(C(=O)[C@@H](CO)[C@@H](O)c2ccccc2)c1O 2356686911 XLOOFDFXCPOMLM-HZMBPMFUSA-N 334.324 1.337 0 1 EDAF COC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177612 ABSXSBIPMOKZJJ-RDBSUJKOSA-N 329.356 1.257 0 1 EDAF COc1ccc(CN[C@@H](C(=O)O)[C@H](O)[C@@H](N)Cc2ccccc2)cc1 33821362 AVFPMZJMLUQFAA-RCCFBDPRSA-N 344.411 1.169 0 1 EDAF in-vitro O=c1nc2oc(-c3ccccc3F)cc2cn1[C@@H]1C[C@H](O)[C@@H](CO)O1 40762915 FHXCFKUCSQESHA-CFVMTHIKSA-N 346.314 1.436 0 1 EDAF CC(C)C[C@@H]1COc2cc(N3CCOCC3)ccc2S(=O)(=O)N1 96021179 WMRPVNFCDINLDU-CYBMUJFWSA-N 340.445 1.609 0 3 EDAF CCC(=O)NC[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CCC1 95895846 USKATFAIQYPQIB-XYJFISCASA-N 330.428 1.668 0 1 EDAF CC[C@@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCN(C)C 25434139 TVJQYZOELOIKFX-CABCVRRESA-N 325.497 1.975 0 1 EDAF biogenic CC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)c1ccccc1C(=O)O 587560708 JCCGKRFXBIKSSZ-ZDUSSCGKSA-N 339.307 1.855 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)N3CCCC3=C1C(=O)O)O2 587395319 PQNNVQUJNVJDDI-SFHVURJKSA-N 342.351 1.646 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cncnc3[nH]2)cc1 586941472 UDFWQHLGYDDUFD-VOTSOKGWSA-N 329.385 1.752 0 1 EDAF Cn1cc2c(n1)[C@]1(CC3(CCNCC3)O2)NCCc2ccc(O)cc21 963350323 AVVMMIACSCPSJF-LJQANCHMSA-N 340.427 1.420 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nc2ccccc2[nH]1 13082873 RJTTUJDDUGOVSG-OWLDWWDNSA-N 336.351 1.309 0 1 EDAF C[C@@H]1C[C@@H]2OC(=O)[C@@H](CNCCN(C)C)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12 1857555671 GQYKEWRVMRNEGH-YLXFBTCYSA-N 338.492 1.503 0 1 EDAF Cc1cccc(CN=c2[nH]c(-c3c(F)cccc3CO)nc(=N)[nH]2)c1 1857577119 AXFPCXRHXBJZIN-UHFFFAOYSA-N 339.374 1.925 0 1 EDAF Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1c(C)noc1C 1034903 YJYYOBSLZVXLMG-UHFFFAOYSA-N 347.400 1.659 0 1 EDAF CC(=O)O[C@@H]1C=C[C@H]2CCN3C(=O)c4cc5c(cc4[C@H]1[C@@H]23)OCO5 1634481 CUIMLFHJPFDAKU-YIGQUWKSSA-N 327.336 1.845 0 1 EDAF O=C(O)CCc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1 6808436 JIAZTZDRTGWXEM-UHFFFAOYSA-N 327.315 1.996 0 1 EDAF CC(C)(C)c1ccc(C(=O)N2CCN(c3n[nH]c(N)n3)CC2)cc1 27650585 WEQRXZBJSYMDRN-UHFFFAOYSA-N 328.420 1.647 0 1 EDAF O=C1C=CC[C@H](C[C@H](O)C[C@@H](O)C[C@@H](O)C=Cc2ccccc2)O1 2356721855 QJVWVKROYUAXBN-WNRNVDISSA-N 332.396 1.825 0 1 EDAF CCCCC[C@@H]1CCCCC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=CC(=O)O1 2356804933 ZMWWERJLHJJXTO-CFVWQIKISA-N 344.448 1.442 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(=O)O[C@H]2CN(C)[C@@H]3C1)OCO5 14679309 YEISBJOTHHFANE-XWRNVXTKSA-N 329.352 1.481 0 1 EDAF biogenic NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)CCO3)cc1 84670382 LEHVPTZHETYTTO-UHFFFAOYSA-N 349.368 1.848 0 1 EDAF C[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCN 82083571 NLIFTESVTWXXNQ-JTQLQIEISA-N 334.401 1.507 0 1 EDAF CS(=O)(=O)N[C@H]1CCN(Cc2cccnc2)[C@@H]1Cc1ccccc1 299841675 BFCSVDJWQZAHTL-ZWKOTPCHSA-N 345.468 1.816 0 1 EDAF Cc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)C[C@H](C)C3=O)CC2)c1 653780475 MNNIEXARNSCOPY-GJZGRUSLSA-N 343.427 1.427 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2CC(=O)O 169297246 NNXMMDLIBQXLIJ-YXWQFLTLSA-N 347.367 1.323 0 1 EDAF CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2 1857607989 SUALPCSQWYLBJK-ULQDDVLXSA-N 345.443 1.553 0 1 EDAF CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)[C@H]2C5 100948920 DENICFHULARDRG-ZQEOTTOMSA-N 329.396 1.789 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C(C)=O 29223409 OHUOYIUXXBLSTC-FXUDXRNXSA-N 331.368 1.784 0 1 EDAF NC1=Nc2[nH]cnc2[C@@H](OCc2ccc(Br)s2)N1 27561649 AUGDHVSPBLVISO-SECBINFHSA-N 328.195 1.999 0 1 EDAF CCCN=c1nc(OC)[nH]c2c(C=CC(=O)OC(C)(C)C)cnn12 2356858379 SZPPFMVWBSMXDN-UHFFFAOYSA-N 333.392 1.732 0 1 EDAF CC(=O)O[C@H]1C[C@@H](C)[C@H](C(=O)O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)CO 40918095 OLOQSHYLOVYRGK-SVLWDWOGSA-N 328.405 1.435 0 1 EDAF CC[C@@]12CC3=Nc4ccccc4[C@@](O)(CCN(C[C@@H]4O[C@@H]41)C2)C3=O 14883606 JYOSOFOPWRUQKW-WNHJNPCNSA-N 326.396 1.803 0 1 EDAF biogenic CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)C[C@H](CC)N2 82207755 AUGINCWNXKSUQA-ZDUSSCGKSA-N 338.452 1.709 0 1 EDAF C[C@@H](CCn1cccn1)N1CCC(n2cc(C(C)(C)N)nn2)CC1 48130211 MJBNYJDKIUBCLF-AWEZNQCLSA-N 331.468 1.784 0 1 EDAF CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 141937359 MDZLOXIZTBGBQW-KFZJALRRSA-N 338.363 1.635 0 1 EDAF COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1ccccc1)c(C)[n+]2[O-] 96911070 WOAQOBXIEODEOU-UHFFFAOYSA-N 338.319 1.433 0 1 EDAF NC(=O)Nc1sc(-c2ccc(O[C@H]3CCNC3)cc2)cc1C(N)=O 96933139 GRIIDYGAJBBZJB-NSHDSACASA-N 346.412 1.745 0 1 EDAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)ncnc21 95557324 UBNXRZKXIVHACY-WUFOEMFESA-N 341.415 1.339 0 1 EDAF CCOC(=O)C[C@@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 299882315 PLRGZKMORMPSOC-TZMCWYRMSA-N 349.435 1.253 0 1 EDAF Cc1cc(CN2C[C@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)no1 299842146 JLSMHNPNKFAUDM-IMJJTQAJSA-N 335.404 1.231 0 1 EDAF Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)nc(N3CC4CC3C4)n2)cn1 653767528 ZOOJYXXPAJRSOW-AFXHSMEJSA-N 336.399 1.474 0 1 EDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NCc1ccc(F)cc1 587369331 FYTUDXDYFWHLOI-UHFFFAOYSA-N 328.303 1.434 0 1 EDAF C[C@]1([C@H](N)NO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337523 PSTQCIKQTKKUFN-OIISXLGYSA-N 332.331 1.913 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587564123 ZNBBICMLUXRADG-UHFFFAOYSA-N 332.341 1.475 0 1 EDAF Cc1cccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1 1772573547 UNZZLOVGLHERDP-UHFFFAOYSA-N 344.396 1.802 0 1 EDAF CC(C)C[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13536992 CRYYHLFYRGVOBI-CHWSQXEVSA-N 329.441 1.115 0 1 EDAF O=C(NCCOP(=O)(O)O)c1ccc(OC(F)(F)F)cc1 16051902 YAHFSBJEYPSDPU-UHFFFAOYSA-N 329.167 1.424 0 1 EDAF in-vivo COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc(OC)n1 203878196 JKRDIBLKELXOEG-LBPRGKRZSA-N 345.355 1.748 0 1 EDAF O=S(=O)(c1ccc(Br)cc1)[N@@]1[C@@H]2COCOC[C@@H]21 1857536695 OXNIGGOSWLLDQN-PJXYFTJBSA-N 334.191 1.195 0 1 EDAF Fc1cccc(C2=NN=CC2=C2N=C(CN3CCOCC3)NO2)c1 1857575825 YMSDWBOVTOLKBX-UHFFFAOYSA-N 329.335 1.091 0 1 EDAF Cc1cc(Cl)ccc1OCc1nc(N2CCN(C)CC2)[nH]c(=N)n1 1857604456 HJUULADZDAQJAD-UHFFFAOYSA-N 348.838 1.577 0 1 EDAF CC1(CN)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 10702 RXEMBKIPUSCYPB-UHFFFAOYSA-N 345.374 1.959 0 1 EDAF O=C(O)c1ccc2c(c1)OC(=O)[C@@H](C(=O)NCc1ccccc1)C2 28384458 QGIDDXJDDCRFQD-CQSZACIVSA-N 325.320 1.779 0 1 EDAF C[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28134881 AGIKVMCVWXSLID-GXSJLCMTSA-N 340.307 1.122 0 1 EDAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)O[C@@H]1O 26744035 XRRXSTWFJPJINX-XKQJLSEDSA-N 349.383 1.778 0 1 EDAF NS(=O)(=O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1 114362266 HXSLFSSMZJUPFT-UHFFFAOYSA-N 336.329 1.886 0 1 EDAF CN1C(=O)[C@@H]2N[C@H](/C=C/c3cccc(Cl)c3)N(C)[C@H]2N(C)C1=O 28526343 JTPRUPCZQCGCFK-VCJLAFMASA-N 334.807 1.433 0 1 EDAF C[C@H](O)CCC[C@@H]1CCCCC[C@H](O)C[C@H](O)[C@H](O)C=CC(=O)O1 2356794891 IEEFPLKAUCOMGP-VIQHNZTISA-N 344.448 1.442 0 1 EDAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1[C@H](C(=O)O)[C@@H](C)O 2356834445 XFZOPOWLRZQJJJ-RLCCDNCMSA-N 346.403 1.882 0 1 EDAF CCCCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5 212446635 QTHCSWUOQYHRFK-OBZTUIKSSA-N 343.423 1.916 0 1 EDAF Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccccc2oc1=O 1911584583 HEPGVGITKWTDBU-UHFFFAOYSA-N 340.335 1.399 0 1 EDAF CC(=O)O[C@@H]1[C@H]2[C@](C)(O)CC[C@@H](O)[C@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]21 40866642 UBTQDHGVDNEFLI-HWAIOWLJSA-N 326.389 1.028 0 1 EDAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95908017 GTWYPIFYOHIWKX-RRFJBIMHSA-N 341.452 1.005 0 1 EDAF C[C@H](O)C[C@@H]1C[C@@H]2N[C@@H](C[C@]23C(=O)N(C)c2ccccc23)[C@@H]1CO 299830644 XPPHWJNQDGTLDY-AMQWMLKJSA-N 330.428 1.031 0 1 EDAF Cc1ccc(CCNc2nc(N)c(C(=O)NC(=N)N)nc2Cl)cc1 653864025 GNGPMCURQPATIR-UHFFFAOYSA-N 347.810 1.298 0 1 EDAF C[C@@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 653780487 NZMSADXKDPFLDP-CHWSQXEVSA-N 347.390 1.258 0 1 EDAF Oc1nc(S)nc2[nH]c(CCn3ccc(C(F)(F)F)n3)nc12 587118888 RZUMYLDVQDTYNT-UHFFFAOYSA-N 330.295 1.805 0 1 EDAF NC[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772615258 IMHPBCSEBBUVHJ-ZDUSSCGKSA-N 341.415 1.753 0 1 EDAF C/C=C1/CN2[C@@H]3Cc4c([nH]c5ccc(O)cc45)[C@]2(O)C[C@@H]1[C@@H]3CO 13304253 FNKZQZYHQGWZAE-FKLLEQKFSA-N 326.396 1.834 0 1 EDAF O=C1C[C@H](c2ccccc2)n2nc(NC(=O)[C@@H]3CCCO3)nc2N1 18006447 SDHIDDVRRLINDA-NEPJUHHUSA-N 327.344 1.327 0 3 EDAF O=C1NC(=O)c2c1n(Cc1ccccc1)c(=O)n2Cc1ccccc1 1626572 MGFIMCFURALMFZ-UHFFFAOYSA-N 333.347 1.630 0 1 EDAF CCN(CC)C(=S)SNCc1ccc(S(N)(=O)=O)cc1 1862262 WKAREKARIQSGHN-UHFFFAOYSA-N 333.504 1.699 0 1 EDAF CC(C)NC[C@@H](O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1 28757775 BUQJZNBBZBIIFO-LLVKDONJSA-N 326.340 1.980 0 1 EDAF CC[C@H](C)[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@H]1C(=O)O)C(=O)O 66074902 LLOIEYUTTOPMOQ-RBXMUDONSA-N 335.447 1.640 0 1 EDAF COc1cc(C=CCO)ccc1O[C@H](CO)[C@@H](O)c1ccc(O)cc1 2356529213 YCPLFSHHVNUIPO-MOPGFXCFSA-N 346.379 1.880 0 1 EDAF CC(C)CNC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1 35906261 ILUUOTUPTJPGHD-ZETCQYMHSA-N 336.232 1.759 0 1 EDAF Cc1c(N2C[C@@H]3C[C@@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911571469 DLNQDVXAHZSAQH-HXPMCKFVSA-N 342.418 1.780 0 1 EDAF Cc1cnc(N2CCCN(C)CC2)nc1NCCc1ccccn1 82202200 PKLRLPKLCBLWNA-UHFFFAOYSA-N 326.448 1.977 0 1 EDAF O[C@](CNCc1cccnc1)(Cn1cncn1)c1ccc(F)cc1F 40860841 UJBVYEMKBCOLEK-QGZVFWFLSA-N 345.353 1.629 0 1 EDAF COc1ccccc1CNCCCCN1C(=O)[C@@H]2CCCN2C1=O 96933528 SOEUUFJBKLEPDF-HNNXBMFYSA-N 331.416 1.992 0 1 EDAF CCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1 95583359 IELXQZMNQOZGBS-UHFFFAOYSA-N 334.401 1.802 0 1 EDAF Cc1ccc(C(=O)N2C[C@H]3CCCO[C@@H]3[C@H](N3CCOCC3)C2)cn1 299841913 BLVKVONQEYWDMN-KURKYZTESA-N 345.443 1.342 0 1 EDAF CCOC(=O)[C@@H]1C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O 473120468 DBFIFWVDWQPCOZ-QMTMVMCOSA-N 330.428 1.800 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H](C(=O)O)NC[C@@H]3C1)O2 587398501 DOOXQINAFCWEHE-MAGZCYMWSA-N 330.384 1.754 0 1 EDAF O=C1C[C@@H](c2nc3cnnc(O)c3[nH]2)CN1Cc1ccc(F)cc1F 587150973 WPTHVOYQQMAEGN-SECBINFHSA-N 345.309 1.853 0 1 EDAF CSCCNC(=O)Cn1cc(NC(=O)COc2ccccc2)cn1 12036321 LMBPAQGLVDOGDJ-UHFFFAOYSA-N 348.428 1.380 0 1 EDAF CC[C@@H](c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1 19500640 KPOKIVMWDQFCDZ-KRWDZBQOSA-N 344.463 1.588 0 3 EDAF CN1CNS(=O)(=O)c2cc(C(=O)N(C)c3ccccc3)ccc21 169325236 ZVDPSAIPBDFMCR-UHFFFAOYSA-N 331.397 1.649 0 1 EDAF CCCN(CCN1C=CN(C)/C1=C\N=O)S(=O)(=O)C(F)(F)F 209135231 BQXXEJIGSSGTOJ-MDZDMXLPSA-N 342.343 1.832 0 1 EDAF O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(C(F)(F)F)s1 103284951 XFHYPYNZMIXJFP-REOHCLBHSA-N 326.281 1.237 0 1 EDAF Nc1nc(O)c(N=O)c(NCCCNc2ccc(C(=O)O)cc2)n1 27738516 IZUZXDQWRVKVBD-UHFFFAOYSA-N 332.320 1.775 0 1 EDAF CN1C[C@@H](N(C)C)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356507303 ZKRRVVDMRRFSQS-SJORKVTESA-N 346.475 1.619 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@H](N3CCCC3=O)CN1CC2 45337640 INWWWTILZXHHJN-HRCADAONSA-N 345.443 1.325 0 1 EDAF COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C)C[C@H]3OC[C@@H]2N13 45349059 DDZDOQNPXVBWMB-FPMFFAJLSA-N 334.416 1.590 0 1 EDAF Cc1ccc2c(c1)[C@@](O)(Cc1nn[nH]n1)C(=O)N2Cc1ccccc1 653760747 YIYLGYQQMWAQHT-SFHVURJKSA-N 335.367 1.485 0 1 EDAF NS(=O)(=O)c1ccc(N2N=C(C(=O)O)C[C@H]2c2ccco2)cc1 653801635 SGFDRXFSTYSPJK-LBPRGKRZSA-N 335.341 1.319 0 1 EDAF CC1CCC(NS(=O)(=O)Cc2nc3nc(Cl)c[nH]c-3n2)CC1 586953223 PUZYKKPGCNJLAG-UHFFFAOYSA-N 343.840 1.956 0 1 EDAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(O)nc(O)nc2[nH]1 587175628 VKQMDNGWEWTWRR-SECBINFHSA-N 328.307 1.627 0 1 EDAF Cc1cc2c(cc1F)[C@@H](c1cnc3nc(N)nc(O)c3n1)NCC2 962095895 XJWKQRCBJCNBLG-LBPRGKRZSA-N 326.335 1.390 0 1 EDAF O=C1[C@H]2CCCCN2C(=O)N1CN1CCN(c2ccccc2)CC1 13760039 YUCOHJIDKPRGDL-MRXNPFEDSA-N 328.416 1.583 0 1 EDAF Cc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccncc3)C(=O)C[C@H]12 206390462 GNPHOBKTYSDXGA-AWEZNQCLSA-N 335.363 1.995 0 3 EDAF C=C(C)[C@H]1CC=C2C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@@H]2O 255252357 OFFWLZVJUHOBDO-WXXHYUIPSA-N 348.395 1.651 0 1 EDAF O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1 200598 PZGXXBOONDCCOE-UHFFFAOYSA-N 347.371 1.597 0 3 EDAF O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1cccs1 103199408 ICBRJMCZWZZSHX-NSHDSACASA-N 332.406 1.883 0 1 EDAF OC[C@@H]1C[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C[C@@H]1O)OCO5 28766637 QPXWXQBSYHMBFC-BJMQQELFSA-N 331.412 1.714 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCCC[C@H]1O 28371098 OAYFBDCWIKYBAY-YHCMSDNUSA-N 332.429 1.452 0 1 EDAF c1ccc(Cn2nnnc2[C@@H](c2ccncc2)N2CCOCC2)cc1 26438643 GEJSLLHIDFPQQJ-QGZVFWFLSA-N 336.399 1.538 0 3 EDAF CCc1cc(=O)oc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c12 66076801 KBDCZSGENUPLME-UHFFFAOYSA-N 346.364 1.413 0 1 EDAF OCCOc1ccc(/C=C2\SC(=S)N=C2O)cc1OCCO 71316022 LDBIRAYBEPOKAZ-WQLSENKSSA-N 341.410 1.758 0 1 EDAF CCOC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3[C@H]2N1N=O 195410602 JWMWIJRNSVXAAK-BYNSBNAKSA-N 343.339 1.334 0 1 EDAF CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCOC1 95561399 CTBHEABMOKRVJO-SNVBAGLBSA-N 349.416 1.313 0 1 EDAF CNC[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C)C[C@@H]1C 95661713 JNNQBYXTTVZQAB-LRDDRELGSA-N 348.447 1.905 0 1 EDAF O=c1nc(N2CCOCC2)oc2c(OCc3ccccn3)cccc12 95563272 ZMHPVSVTDAMZFP-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF COCCN(C)c1nc(OC)c(NC(=O)CC(C)(C)C)c(OC)n1 473115331 RZADTOGEDSSOIX-UHFFFAOYSA-N 340.424 1.951 0 1 EDAF O=C(NCc1ccco1)[C@H]1C[C@H]2CCN(c3ccncn3)C[C@@H]2O1 299842671 IKHMLGWZRHSJOD-YUELXQCFSA-N 328.372 1.370 0 1 EDAF COc1ccc(-n2ncc(C(=O)NC[C@@H]3COC(C)(C)O3)c2N)cc1 299850745 LLDMOAPAMUQUPV-CYBMUJFWSA-N 346.387 1.344 0 1 EDAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccnnc3)c2)c1 653886947 QGNCPSJVKVMICO-UHFFFAOYSA-N 349.350 1.802 0 1 EDAF Nc1ccc(C(=O)CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 587251191 BJZNHSHONTVXKF-UHFFFAOYSA-N 344.396 1.608 0 1 EDAF CCOC(=O)[C@@H]1[C@H](C)CC(=O)C[C@@]12NCCc1nc3ccccn3c12 962985840 HUAWIGABHUCOHE-RNRVQEDPSA-N 341.411 1.854 0 1 EDAF CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O 13648011 LTSUEVPGSXUJHT-OLZOCXBDSA-N 335.477 1.866 0 1 EDAF in-vivo Cc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NS(=O)(=O)c2ccccc2)cc1 2356321757 QZKQKAFQACDNBS-XSLAGTTESA-N 347.436 1.551 0 1 EDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@H]1O 40488671 WYNNHNYVRFWDHN-MDZLAQPJSA-N 338.795 1.690 0 1 EDAF O=C(NC[C@H]1Cn2nnc(-c3ccsc3)c2CO1)c1ccc[nH]1 96100595 SWLQDAPZCKFQHZ-NSHDSACASA-N 329.385 1.664 0 1 EDAF Cn1cc(CN2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)cn1 96187211 JCCIAWBYULWSQJ-PMPSAXMXSA-N 332.379 1.765 0 1 EDAF C=CS(=O)(=O)NCCNC(=O)c1cc(C2CCCCC2)no1 618017301 IRSAWTWEQNKIQP-UHFFFAOYSA-N 327.406 1.515 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CS(=O)(=O)N(C)C)(C(C)C)O2 587411209 YQRFRXZLNZQOKI-INIZCTEOSA-N 340.445 1.829 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3CN[C@H](C(=O)O)[C@H]31)O2 587400660 NILNNFWWZQUSEL-RXUCDUSASA-N 330.384 1.754 0 1 EDAF Cc1c(O)ccc2c1[C@@H](c1cnc(N(C)C)s1)N[C@H](C(=O)O)C2 963487157 BYEPELCJKMQHDO-IINYFYTJSA-N 333.413 1.911 0 1 EDAF C[C@@]1(C2CCS(=O)(=O)CC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898983 GPFYILDZQYFGCL-HOCLYGCPSA-N 341.404 1.465 0 1 EDAF COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@H]34)nccc2cc1C(N)=O 1772654166 ZMKZEHYXGVIWQY-AZEZGGBOSA-N 341.367 1.102 0 1 EDAF COC(=O)[C@]12CCCN1C(=O)[C@H](NC(=O)OCc1ccccc1)CC2 13558507 KOWMORPWQRUSAW-RDTXWAMCSA-N 346.383 1.609 0 1 EDAF O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCCCC1 13648153 IEDVLZYDXODDJB-INIZCTEOSA-N 349.475 1.783 0 1 EDAF COCCNC(=O)[C@]1(C(F)(F)F)C/C(=C\CCO)CCCO1 13829220 ZSWAOQKRCRLIKI-KPVYPLCOSA-N 325.327 1.559 0 1 EDAF CCc1cc(=O)n2nc([C@H]3CCCN3C(=O)c3ccccn3)cc2[nH]1 1857579883 VGADYMMEPWSGEZ-OAHLLOKOSA-N 337.383 1.957 0 1 EDAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356288752 KAXPTKQWNVHHAG-NXOAAHMSSA-N 333.476 1.890 0 1 EDAF C[C@@H]1C(=O)N(C(=O)CO)[C@H]2CC[C@H](C(=O)OCc3ccccc3)[C@H]12 27517945 ZSIATSNLYVCVIM-PCBIJLKTSA-N 331.368 1.122 0 1 EDAF COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](NC(C)=O)C3)cn2)cc1 101634485 PUVVKKBHOWNLRX-SHTZXODSSA-N 342.399 1.913 0 1 EDAF O=C(NC1CC1)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 103960602 HMHAHDZEDSGSDY-SZOQZIPDSA-N 330.409 1.309 0 1 EDAF C[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N 66099244 ORFRHRXPOJVPSF-MWLCHTKSSA-N 344.234 1.671 0 1 EDAF CCO[P@](=O)(O)COC[C@@H]1CC[C@@H](N2CCC(=N)NC2=O)O1 26505271 XOPUDGZOGGYMOI-ONGXEEELSA-N 335.297 1.080 0 1 EDAF CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1 28377363 WKRINZBUJBYXQU-UHFFFAOYSA-N 339.377 1.060 0 1 EDAF COc1nc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)ccc1C#N 114359145 SIZXITCJPWVYEC-CYBMUJFWSA-N 349.398 1.948 0 1 EDAF O=C(NCC(=O)N(CCO)C1CC1)c1cc2cc(Cl)ccc2[nH]1 28138159 LHERZKOQWRLTBM-UHFFFAOYSA-N 335.791 1.534 0 1 EDAF O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CCCNC2)[nH]c(=O)c1O 28643516 QUSQUTLVXLAVRE-LLVKDONJSA-N 346.362 1.012 0 1 EDAF COc1ccc([C@H](O)CNCCc2ccc(O)c(OC)c2)cc1O 2356658326 OCNQFHTWJNTQCW-MRXNPFEDSA-N 333.384 1.981 0 1 EDAF C[C@@H](NC(=O)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1)c1ccccc1 73168430 PDPCMTBDWRHVEZ-BMFZPTHFSA-N 337.427 1.623 0 1 EDAF O=C(Nc1cnc([C@H](O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1 40956160 HQUHIFJYWDRNKH-CYBMUJFWSA-N 332.747 1.889 0 1 EDAF COc1ccc(C2=C(O)/C(=C(/C)C(=O)NCCCN)OC2=O)cc1 40900248 NXNTXIFSRQGSIV-XNTDXEJSSA-N 332.356 1.260 0 1 EDAF CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 40950353 OEQLILQNMUXCHV-XFWGSAIBSA-N 343.423 1.771 0 1 EDAF in-vivo Cc1ccc(C(=O)N2C[C@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cn1 299842092 CUXGDSBEINZXHO-QZTJIDSGSA-N 344.459 1.011 0 1 EDAF O=C(Nc1cnccn1)[C@H]1CC[C@H]2[C@@H](CCN2Cc2ccoc2)O1 299841668 ATNOGOSKBPMBAU-RRFJBIMHSA-N 328.372 1.830 0 1 EDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(O)nc(S)nc3[nH]1)C2 587247593 UKCJEPUCBHOTNY-INIZCTEOSA-N 343.412 1.699 0 1 EDAF C[C@@H]1CN(C)C(=O)C[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963231325 MBNCACZCHMVWAJ-RWTORFTKSA-N 339.395 1.527 0 1 EDAF COc1nc(C[C@H](O)COCc2ccccc2)c(OC)c(OC)n1 169353948 VYFDFHOXTSWGCM-ZDUSSCGKSA-N 334.372 1.623 0 1 EDAF CNc1cc(F)cc2c3c(N4CC[C@H](N)C4)[nH]c(CN)nc-3nc12 1857651633 QTDBPRMCDHLYPK-VIFPVBQESA-N 329.383 1.240 0 1 EDAF CCOC(=O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 28099746 ANSRIYMZFWTOQT-RFGFWPKPSA-N 333.340 1.680 0 1 EDAF CN(Cc1cccnc1)C[C@@H](O)COc1ccc2[nH]c(=O)ccc2c1 27182933 UHDAXRHPYZRXEP-MRXNPFEDSA-N 339.395 1.795 0 1 EDAF CCOC(=O)CN1C(=O)c2[nH]cc3nc4ccccc4c-3c2[C@@H]1O 100728980 BIFJOAVSJQZWPH-INIZCTEOSA-N 325.324 1.678 0 1 EDAF CCN1C[C@@H]2CC(NC(=O)c3nn(C)c4ccccc34)C[C@H](C1)N2C 26472848 UEXYSYZWQCAMIT-GOOCMWNKSA-N 341.459 1.470 0 1 EDAF COc1ccc(C[C@@]2(O)COc3cc(O)c(C)c(O)c3C2=O)cc1 59099111 DCKGQUNGBUJKRY-GOSISDBHSA-N 330.336 1.964 0 1 EDAF CCN1CCCCC[C@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 26152966 ABFHFOJXLFRVRW-LBPRGKRZSA-N 331.420 1.961 0 1 EDAF N[C@@H](CNC(=O)c1ccc2c(Br)cccc2c1)C(=O)O 42922184 VRWMZAIAXLYEKT-LBPRGKRZSA-N 337.173 1.744 0 1 EDAF Cn1c(N2CCO[C@H](C3CCC3)C2)nc(-c2ccncc2F)cc1=O 199951955 NMRFTYLCMLGDQK-INIZCTEOSA-N 344.390 1.987 0 1 EDAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NCCCOC(C)C 82203531 FSLVQUXFTVIMCD-CQSZACIVSA-N 335.452 1.714 0 1 EDAF NCC[C@H](NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1 96273960 PCLWNTLKYLYXOM-SOUVJXGZSA-N 337.445 1.693 0 1 EDAF COc1ncc(CN2C[C@H]3CC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)cn1 299843126 MQJIAQIDHNYIRN-MDZRGWNJSA-N 340.427 1.918 0 1 EDAF Cc1cc(O)n(-c2nn(-c3ncccn3)cc2Br)c1O 587939711 KNZKDBKDUSIQTQ-UHFFFAOYSA-N 336.149 1.935 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccnc2)([C@H]2CCNC2)N1 962923690 RSPPHUMGDBBPCL-URLQWDBASA-N 341.386 1.673 0 1 EDAF CN1CC[C@](C)(O)[C@@H]([C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)C1 962930409 XYXGRDKWDSSVGZ-IHPCNDPISA-N 345.487 1.452 0 1 EDAF O=C([C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)N1CC(O)C1 1772637847 JJEGNBXKCSBGRH-XYPYZODXSA-N 340.387 1.083 0 1 EDAF Cc1nonc1CC(=O)N[C@@H](C)c1cnn(-c2ccccn2)c1C 12439084 HKCYSJXLCNQRNI-JTQLQIEISA-N 326.360 1.687 0 1 EDAF O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1ccc(CO)cn1 166644252 HMZQDVXZMGUJBE-UHFFFAOYSA-N 325.250 1.257 0 1 EDAF C[C@@]1(C(=O)NCCOCCO)CON=C1c1cccc(Cl)c1 2470330 CYZPQLRWLGNIBP-OAHLLOKOSA-N 326.780 1.206 0 1 EDAF Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1I 29547720 NJGAERXFFNTKHE-UHFFFAOYSA-N 343.124 1.720 0 1 EDAF O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3C(=O)CNC3=O)cc12 29041368 KVTWTBGBZFXXJO-UHFFFAOYSA-N 349.350 1.800 0 1 EDAF COc1ccccc1C(=O)N1CC(=O)N(Cc2ccco2)C[C@H](O)C1 105845950 GJYWQJICQQAMHM-ZDUSSCGKSA-N 344.367 1.134 0 1 EDAF Cc1c(CN2CCOCC2)c(=O)oc2cc(OC(=O)N(C)C)ccc12 26480674 ADOBQAHUUCLFMA-UHFFFAOYSA-N 346.383 1.994 0 1 EDAF O=C(c1cccc(CN2CCN(CCO)CC2)c1)N1CCCCCC1 22938985 DRBAAJDUTMDNTA-UHFFFAOYSA-N 345.487 1.813 0 1 EDAF CCOC(=O)CSc1nnc(C)n1N1C(=O)c2ccccc2C1=O 84714389 DICHADFZJVFDEX-UHFFFAOYSA-N 346.368 1.174 0 1 EDAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/C2CCCCC2)[nH]c1=O 84604823 XQMBIURMTDTUCW-TYPNBTCFSA-N 342.443 1.273 0 1 EDAF CS(=O)(=O)N(CC1CCC1)C[C@H]1N[C@H](CO)[C@H]1c1ccccc1 95894903 WCBKKDDRMKYTRC-ZACQAIPSSA-N 338.473 1.165 0 1 EDAF CCCCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C 653689068 YBSOYGDYZIEPEM-LBPRGKRZSA-N 346.493 1.859 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586923700 ZTCUHNRFBXZBGW-REOHCLBHSA-N 345.605 1.154 0 1 EDAF C[C@H](O)[C@@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 214869301 PRWQQLFMBINSAW-XHDPSFHLSA-N 340.383 1.254 0 1 EDAF O=c1[nH]c2cc3cc(OCCCCc4nnn[nH]4)ccc3nc2[nH]1 13725732 CNYZQAJGKTXFPB-UHFFFAOYSA-N 325.332 1.319 0 1 EDAF CC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1 169700177 CWQPCDVZHLCSJV-LBPRGKRZSA-N 337.387 1.838 0 1 EDAF O=C(Cc1c(F)c(F)c(F)c(F)c1F)N1C[C@@H]2CNC[C@@H](C2)C1 103257343 HQTYAYFBDXFRAF-OCAPTIKFSA-N 334.288 1.993 0 1 EDAF COc1ccc2c(c1)=C(c1ccc(C)o1)NN=C(c1cccnc1)N=2 100557714 VSCCJCVZFLHNGD-UHFFFAOYSA-N 332.363 1.733 0 3 EDAF CC(=O)NCc1ccc(CN2CCN(c3cnccn3)CC2)cc1 27996515 HBNKAWIWCPDTJE-UHFFFAOYSA-N 325.416 1.435 0 1 EDAF Cc1c(Cl)c(N2CC[C@H](CN)C2)nc2ncc(C(=O)O)c(O)c12 63298541 ZMEIPDPKFPZUIJ-MRVPVSSYSA-N 336.779 1.780 0 1 EDAF C[C@H]1NC(=O)OC12CCN(C[C@@H](O)[C@@H]1COc3ccccc3O1)CC2 28759972 UKPQYRLJFADOEL-IOASZLSFSA-N 348.399 1.150 0 1 EDAF Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C1CCCC1 40413641 HZMMJXCAXGJFAK-UHFFFAOYSA-N 349.287 1.587 0 1 EDAF C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@H]23 238761479 HKODIGSRFALUTA-SDQVALADSA-N 335.400 1.193 0 1 EDAF CCCCNC(=O)[C@@H](NC(=O)c1cccnc1)C(=O)c1ccccc1 95601253 AYISSWANUCRDEV-INIZCTEOSA-N 339.395 1.979 0 3 EDAF C[C@H](O)C[C@H]1C[C@@H]2N3COC[C@@H]1[C@@H]3C[C@@]21C(=O)N(C)c2ccccc21 299822359 IEZFIXTXFGQQGQ-CHDKNJCMSA-N 342.439 1.738 0 1 EDAF O=C1c2ccc(O)cc2OC2(C(=O)C(O)C2=O)[C@H]1c1ccc(F)cc1 587348702 DRHGDCSDZCJIEF-UQHVZDHRSA-N 342.278 1.142 0 1 EDAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1csc(N)n1)[C@@H](C2)C3=O 587451414 OFJZHJQAQLNKBQ-AYVTZFPOSA-N 332.337 1.461 0 1 EDAF COc1c(OC)c(C(C)=O)c(OC)c2c1OC(C)(C)[C@H](O)[C@@H]2O 13307057 WMLIPQJZXSWGME-MEBBXXQBSA-N 326.345 1.480 0 1 EDAF biogenic COC(=O)c1ccccc1OCCn1cnc2c1NC=NC[C@H]2O 13807734 JQEOPWAIJSYWPB-GFCCVEGCSA-N 330.344 1.236 0 1 EDAF CON(C)C(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 202983328 UMEHQMDLQMRWSG-WCVJEAGWSA-N 332.400 1.715 0 1 EDAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@@H](O)[C@@H]2O1 2356294310 OLOZNAXNUVPIFU-KCEFYPGHSA-N 340.464 1.109 0 1 EDAF CC(C)NC[C@@H](O)COc1ccc(OCCCn2cncn2)cc1 27559063 LOVKWYKNKYUIDQ-OAHLLOKOSA-N 334.420 1.485 0 1 EDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cncc(C)c3)c2n1 28571528 RXAIQJYLCLTKLZ-UHFFFAOYSA-N 327.392 1.666 0 1 EDAF CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](O)(C(C)C)NC1=O 13430483 ZCJLVGWEEYCDIM-DLBZAZTESA-N 347.440 1.360 0 1 EDAF biogenic CO[C@@H]1C=CC2=CCN3[C@@H](O)C(=O)c4cc5c(cc4[C@]23C1)OCO5 15203884 FKUSJDORPIDDQG-VQTKTOELSA-N 327.336 1.342 0 1 EDAF biogenic C=CC/C(C=O)=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1 222280168 LSWFYHUYIAXPOB-CKEVDEADSA-N 327.336 1.716 0 1 EDAF OCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1 49036459 BOBWIDWDXFEGNK-KRWDZBQOSA-N 327.421 1.077 0 1 EDAF CC(C)CSC[C@@H]1C[C@H](n2cnc3c(N)nccc32)[C@H](O)[C@H]1O 253635646 YWYVJYYRPPJEDC-LVGORTOPSA-N 336.461 1.686 0 1 EDAF CCN1C(=O)[C@@]2(Cn3nncc3CO2)c2cc(Br)ccc21 473084182 FTUYVKHAMDFHRD-CQSZACIVSA-N 349.188 1.833 0 1 EDAF C[C@@H](Sc1ncccn1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586964237 ZTZBVSSWNYRSBZ-MRVPVSSYSA-N 335.414 1.854 0 1 EDAF Cc1cc2c(cc1O)[C@@H](c1ccc3nonc3c1)N[C@H](C(=O)O)C2 963510322 PYFLOLBOXYWFBU-GOEBONIOSA-N 325.324 1.925 0 1 EDAF O=C(NCc1ccco1)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 4986780 UFDDHEWHONRWJO-DZGCQCFKSA-N 329.356 1.563 0 3 EDAF COc1ccccc1C1=NN2C(c3snnc3C)=NN[C@@H]2S1 103207814 QEGVGALMEUUHGL-ZDUSSCGKSA-N 332.414 1.814 0 1 EDAF O[C@H]1[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)OC[C@@H](F)[C@@H]1O 64559332 HBBQJXGIDIRHBU-XBVQOTNRSA-N 329.331 1.687 0 1 EDAF COc1ccc2c3c1O[C@@H]1[C@H](OC)CC(=O)[C@@H]4[C@@H]([C@@H]2O)N(C)CC[C@@]341 2356504748 DIUIDDFKJXROBP-PNIXZDTESA-N 345.395 1.049 0 1 EDAF CC(C)CNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O 43020122 DMHJFOVGGCXEFT-UHFFFAOYSA-N 327.384 1.873 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](C(C)C)N2 82206711 GZOFKBMVWRCOQZ-LLVKDONJSA-N 346.387 1.715 0 1 EDAF CN1CCN(C(=O)C2=C[C@@H](C3CC3)C[C@@H](OCCCCO)O2)CC1 95784312 FEPHBVRLZUJRNE-WBVHZDCISA-N 338.448 1.206 0 1 EDAF O=C(COC1CCCC1)N1C[C@H]2OCCN(Cc3ccoc3)C[C@@H]2C1 299843078 LXIKOEFYFPVLJI-SJLPKXTDSA-N 348.443 1.898 0 1 EDAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccco2)nc1O 299816761 PPSPADHFUNQYCP-UHFFFAOYSA-N 326.356 1.159 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@@H](CN[C@@H]3C(=O)O)C1)O2 587398502 DOOXQINAFCWEHE-SREXWEDPSA-N 330.384 1.754 0 1 EDAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1 204874777 FRRDBCZMMUBGNF-UHFFFAOYSA-N 346.416 1.676 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)c2c[nH]c(=N)n2-c2ccccc2)cc1 1857652106 HLSGMOYRFGJWGE-UHFFFAOYSA-N 341.392 1.919 0 1 EDAF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCOC)c1=O 1886390 UKYQKUUOCZMQFL-UHFFFAOYSA-N 334.420 1.990 0 1 EDAF CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1 2356363747 PBHFBZLZASVUSP-RCCFBDPRSA-N 338.492 1.360 0 1 EDAF Cn1cc(CN[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)c2ccccc21 2356287623 MVWSVZGMVQFQNG-FFGOWVMKSA-N 337.423 1.941 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@@H]1C(=O)N[C@H](CO)CC(C)C 2356290603 XGTNPKGGUZNOFV-XHSDSOJGSA-N 341.496 1.135 0 1 EDAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)N1CCCC1)C2 101505703 NQUDHBYQLXOBRO-QKDCVEJESA-N 338.452 1.533 0 1 EDAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356760490 NJSZAOQCCDFSCR-DFGCRIRUSA-N 348.436 1.424 0 1 EDAF CN(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177525 POMJOGCHVYMMPX-ILXRZTDVSA-N 342.399 1.173 0 1 EDAF NCc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1 221694916 KDQFNVDTQICGQV-UHFFFAOYSA-N 332.168 1.385 0 1 EDAF Cc1ccc2c(c1)[C@@]1(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)C(=O)N2 49808240 MFOFQOZWYJGNPU-GDZNZVCISA-N 343.408 1.049 0 1 EDAF O[C@@]1(c2cn(-c3ccc(Br)cc3)nn2)CN2CCC1CC2 220709154 QTBOWLAFSRUVOJ-HNNXBMFYSA-N 349.232 1.943 0 1 EDAF CC(C)CC(=O)NC(=O)c1c[nH]c([C@@H](O)c2ccccc2)cc1=O 224296257 RTBJNIQHGYLJIR-KRWDZBQOSA-N 328.368 1.759 0 1 EDAF CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)C=C[C@H]1n1ccc2ccccc21 95560157 IERDFHSJARQZDB-BDXSIMOUSA-N 329.352 1.977 0 1 EDAF Cc1occc1CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618014189 NSKJJIULRJCTKM-PZSREKOKSA-N 342.399 1.412 0 1 EDAF O=C1c2nccc3c2C[C@H]1N[C@]31COCCN(Cc2ccccc2)C1 963289904 RLJTUWDEENCPAA-YLJYHZDGSA-N 335.407 1.520 0 1 EDAF COc1ccccc1NC(=O)COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517154 CHRPYWHMAGFTPE-TXBJDVRTSA-N 345.351 1.375 0 1 EDAF COc1c2c(cc3c1[C@H](O)N1CC[C@@]34C=C[C@H](OC)C[C@H]14)OCO2 14677507 QCBISXLFMLFSEN-KLUHQITGSA-N 331.368 1.715 0 1 EDAF biogenic CN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O 169311094 JZPVHSMJZGYEJL-UHFFFAOYSA-N 342.376 1.243 0 1 EDAF CC(=O)C1CCN(CC(=O)Nn2c(C)nc3sccc3c2=O)CC1 1857766858 AVGIFMCWEFGBEI-UHFFFAOYSA-N 348.428 1.138 0 1 EDAF CC[C@@H](C(=O)OC)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O 252863 PXWGRUCGBONTHF-LBPRGKRZSA-N 343.343 1.110 0 3 EDAF O=C1c2c(Br)sc(Br)c2C(=O)C1(O)O 1658694 CPYBQJIFYCVZDC-UHFFFAOYSA-N 341.964 1.333 0 1 EDAF CC(=O)[C@@]12C(=O)N[C@@H](C1=O)C1=CNc3cccc4c3[C@@H]1[C@H](C4)C2(C)C 2356634905 NXZRXKFLZZAYRA-NZNSQFJMSA-N 336.391 1.935 0 1 EDAF O[C@@H]1C[C@@H]2C=C3OCOC3=C[C@@H]2[C@@H]2NCc3c(ccc4c3OCO4)[C@H]21 2356707915 AZJZRWLMABBQMB-DZQCZIKTSA-N 341.363 1.753 0 1 EDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccccc2)[C@H]1O 2356812353 BJEAYCLRAXCGFY-LJIZCISZSA-N 335.404 1.003 0 1 EDAF CCCN(Cc1cc(CN(CCC)C(=N)N)cc(OC)c1)C(=N)N 27103763 CJRQMPXQCQEMTM-UHFFFAOYSA-N 334.468 1.906 0 1 EDAF COc1cccc2cccc(S(=O)(=O)[C@@H]3SC(=O)NC3=O)c12 29214548 KEHKCDANIUCUHC-ZDUSSCGKSA-N 337.378 1.931 0 1 EDAF Cc1cc(C)n2nc(CCc3nc(N(C)C4CC4)nn3C)nc2n1 217467898 GCTBFORWPKSMMN-UHFFFAOYSA-N 326.408 1.253 0 1 EDAF CCOC(=O)CCc1nc2nc(N3CCC[C@H]3C)ccc2[nH]c1=O 82231302 PIHWUOIPYRJXSW-LLVKDONJSA-N 330.388 1.803 0 1 EDAF Cc1noc(-c2ccc(N3C[C@@H](CNC(N)=S)OC3=O)cc2)n1 220720451 SUGHTVLZFQVRMM-LLVKDONJSA-N 333.373 1.203 0 1 EDAF O=S(=O)(O)Oc1cc(O)cc(Oc2c(O)cc(O)cc2O)c1 196165134 VUOIXTMSCRJSFM-UHFFFAOYSA-N 330.270 1.483 0 1 EDAF CC1(C)[C@H]2CC(=O)[C@@]3(CO2)[C@@H]2CC[C@@H](C(=O)O)C[C@H]2C(=O)[C@@H](O)[C@H]13 84741839 XLWLLHXGWCWQSW-BUFZCUASSA-N 336.384 1.048 0 1 EDAF C[C@]1(CO)[C@@H](O)C(=O)C[C@]2(C)[C@H]3CCc4cocc4[C@]3(CO)CC[C@@H]12 147047301 MCWBEUKGVFWARY-XRNRSJMDSA-N 348.439 1.821 0 1 EDAF O=P(O)(O)C(Nc1ccc(C(F)(F)F)cc1)P(=O)(O)O 96286210 RBHODZPTKHWXDX-UHFFFAOYSA-N 335.111 1.756 0 1 EDAF CC(=O)O[C@@H]1C=C[C@@H]2CCN3C(=O)c4cc5c(cc4[C@H]1[C@@H]23)OCO5 96907213 CUIMLFHJPFDAKU-FPOOMLEOSA-N 327.336 1.845 0 1 EDAF C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2ccn3c2[C@@H](CC3=O)OC1=O 238770115 GIJYIMKQGYYPHX-ZMDFTLIUSA-N 347.367 1.897 0 1 EDAF CC(C)N(C)c1nc2c(N[C@@H]3C[C@H]4C[C@H]3C[C@@H]4O)ncnc2n1C 253683281 FTVZUYADPTUEKI-LOWDOPEQSA-N 330.436 1.779 0 1 EDAF in-vitro Nc1nc(O)c2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2n1 587114323 SGHXZVHTMUWRNL-QMMMGPOBSA-N 338.293 1.902 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 586931935 PWZNMUHLPZLDBF-UHFFFAOYSA-N 337.380 1.322 0 1 EDAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cnncc2[nH]1 587204555 ZWKWRDZXUWTSPA-LLVKDONJSA-N 341.327 1.795 0 1 EDAF COC(=O)[C@H]1CCc2sccc2[C@@]12c1c(cnn1C)CCN2C 963954418 JTXOPFQPHSRBAW-DYVFJYSZSA-N 331.441 1.949 0 1 EDAF CCOc1nc(=NC2CCCC2)nc(N2CCN(CCF)CC2)[nH]1 1772650614 YZVKVGCKZFEVIG-UHFFFAOYSA-N 338.431 1.138 0 1 EDAF CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO 13656503 HZCXDFJNNWPAFT-SNUQEOBHSA-N 349.383 1.650 0 3 EDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(C)=O)C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169360931 PKXVKKIOGVQWKJ-WRDYOSPVSA-N 341.407 1.748 0 1 EDAF O=C(Nc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2 1857533598 JDBWWUHLMURMJI-QEJZJMRPSA-N 336.413 1.207 0 1 EDAF COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C 1857572497 OWJDUAYEZYLTDF-UHFFFAOYSA-N 343.362 1.891 0 1 EDAF COc1cc([C@@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@H]32)cc2c1OCO2 1857577558 GIINYVMOYCZJKV-ZIAGYGMSSA-N 341.323 1.846 0 1 EDAF COCCc1c(C(=O)NC(=N)N)cnn1-c1cccc2ncccc12 1857604221 WKSYUIJLGAWDCI-UHFFFAOYSA-N 338.371 1.233 0 1 EDAF CN1CCC[C@H](OC(=O)CCCCC(=O)O[C@H]2CCCN(C)C2)C1 7991648 NZMLWUABDABMQU-HOTGVXAUSA-N 340.464 1.822 0 3 EDAF CC(=O)OC[C@]1(C)[C@H](C)OC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@]13O 59204308 NGWVVHGYVMUDDC-XSBNRXJRSA-N 340.372 1.108 0 1 EDAF COC(=O)[C@@](O)(c1c(C)nn(-c2ccccc2)c1O)C(F)(F)F 100637541 PEFRXSMBFIDCQJ-ZDUSSCGKSA-N 330.262 1.809 0 1 EDAF C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@H]1O)[C@@H](O)[C@@H](C)O 27546662 ROTIYIHXOAYCEN-GANWWIDTSA-N 339.476 1.217 0 1 EDAF COc1c(C)c2c(c(O)c1CC=C(C)[C@H](O)CC(=O)O)C(=O)OC2 2356567284 OGJCZLOIKMTMKF-GFCCVEGCSA-N 336.340 1.704 0 1 EDAF COc1c(O)cc2c(c1OC)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 2356646783 PKNANBLYJZQXLC-LSDHHAIUSA-N 332.308 1.792 0 1 EDAF CN(C)CCCNC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 31847789 YTWQMCGDIMAYQP-UHFFFAOYSA-N 339.395 1.504 0 1 EDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc(O)cc3O[C@H]1CO2 15258058 BFLVWZBVOBQBNK-FUHWJXTLSA-N 344.319 1.633 0 1 EDAF biogenic CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O)[C@@]13COC(=O)c1ccccc1 238750903 GHLQXVJMYVGPCU-COWMOVNHSA-N 332.352 1.315 0 1 EDAF Oc1nc(O)c2ccc(CCc3ccc(OC[C@@H]4CO4)cc3)nc2n1 587562880 LWYBEXHFVIAAOK-CQSZACIVSA-N 339.351 1.999 0 1 EDAF C[C@@]1(CCC2CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224682 SLSPXTAGBHGTIS-SUNYJGFJSA-N 328.416 1.573 0 1 EDAF COc1cc2c(cc1OC)[C@]1(C=CO[C@H](CO)C1=O)N(C)[C@H](C)C2 962640696 RRBLVEVTWDZIFT-ONUMYQOESA-N 333.384 1.249 0 1 EDAF COCn1cc([C@@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)nn1 962640495 WOCYGFPYYVRCLN-BDJLRTHQSA-N 332.404 1.865 0 1 EDAF CC(=O)NC1=NN(C(C)=O)[C@](C)(c2cc3ccccc3oc2=O)S1 199827565 ZPGQKVJOZMLKOH-INIZCTEOSA-N 345.380 1.968 0 1 EDAF CN(C)C(=O)c1cc(-c2nc(S(C)(=O)=O)n[nH]2)ccc1Cl 1857750558 RJAAKUDAATWKCD-UHFFFAOYSA-N 328.781 1.230 0 1 EDAF COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(F)c3)C[C@]23C=C[C@H]1O3 5910179 ZVBPDJBZBVKMAA-OQMKEHIESA-N 337.734 1.939 0 1 EDAF Nc1nc(N2CCN3CCC[C@@H]3C2)cc2nc(-c3ccco3)nn12 13585759 DBVSAWLRBJEGLH-LLVKDONJSA-N 325.376 1.251 0 1 EDAF Cc1ccc(OC[C@@H]2CNC[C@H](C(=O)NC[C@H]3CCCO3)C2)cn1 14538713 CMAGUZDXTNCEFT-ARFHVFGLSA-N 333.432 1.290 0 1 EDAF Cc1cnn(-c2nc(=N[C@H](C)C3CC3)[nH]c(=N[C@H](C)C3CC3)[nH]2)c1 1857765728 CCTGXGIKECSYLR-VXGBXAGGSA-N 327.436 1.630 0 1 EDAF CCN(CC(=O)NCc1cccs1)c1nnnn1-c1ccccc1 3446800 BSPQNKRCKDVPEP-UHFFFAOYSA-N 342.428 1.867 0 3 EDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@H]3C1)OCO5 3638215 YLWAQARRNQVEHD-GYIHYUDTSA-N 331.368 1.161 0 1 EDAF CNC(=O)[C@@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NC1CC1 2356444318 RRYYEDQYRUBIPK-GDBMZVCRSA-N 331.416 1.225 0 1 EDAF CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccc(F)c1 61926963 ZDACQRDGMYOQSW-HNNXBMFYSA-N 342.392 1.422 0 3 EDAF CC(C)S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccccc1 61904082 HLRSBIZIWWVIFE-MRXNPFEDSA-N 338.429 1.075 0 3 EDAF CN1CC[C@@]2(CN(N=O)CCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 195378452 KUCWGAQDCWHQKJ-JKSUJKDBSA-N 348.790 1.766 0 1 EDAF COc1cccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12 98209555 SCGCODCCRGHFSO-UHFFFAOYSA-N 340.335 1.708 0 1 EDAF in-vitro CCCN1C(=O)[C@@H]2[C@H](CCN2C(C)=O)N(Cc2cccs2)C1=O 25410112 CFMVLMSMOGBRMN-KBPBESRZSA-N 335.429 1.912 0 1 EDAF biogenic CC1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]1C(=O)[C@@]2(O)C(C)C 263590538 RXQKXQULWYISPB-UHMUHUCWSA-N 339.391 1.954 0 3 EDAF C=CC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2F)C1 621485895 RWIWPMUSLAKOEW-NSHDSACASA-N 326.318 1.940 0 1 EDAF CN1CC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587582473 LLQQVECZRIRGLJ-KDOFPFPSSA-N 325.320 1.955 0 1 EDAF O=C(C[C@H]1CCS(=O)(=O)C1)n1ncc2ccc(Cl)cc2c1=O 587653742 FUODDHPENOFNJJ-SECBINFHSA-N 340.788 1.515 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)cc(F)c2[nH]1 586939014 MMYXGIDMTDTSJD-ZETCQYMHSA-N 341.343 1.614 0 1 EDAF COC(=O)C[C@H](C)Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587787909 XQNWBPXETMBSML-SNVBAGLBSA-N 339.417 1.555 0 1 EDAF COc1cc(C[C@H]2CN=C(N)N=C2N)cc(OC)c1Br 13757897 VZTOIQAKDNEXFB-QMMMGPOBSA-N 341.209 1.311 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nn[nH]n4)cc3)CC[C@@H]2CN1 169301071 SXLQOFYKBAOYAZ-YJNKXOJESA-N 327.388 1.813 0 1 EDAF Cc1cccc([C@H](NO)C(=O)CN2CCN(c3ccccn3)CC2)c1 169719680 QTFPAMABGWDWIR-IBGZPJMESA-N 340.427 1.801 0 1 EDAF C[C@@H]1NC(=O)[C@H]2C[C@@]3(c4ccccc4)c4ccccc4N[C@H]3N2C1=O 203471026 DERFPALOFMVWDD-CVAYLJBOSA-N 333.391 1.844 0 3 EDAF COc1ccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 509777 DHLPRWUWXNNMRZ-OGRXGRENSA-N 340.379 1.831 0 1 EDAF COc1ccccc1CNS(=O)(=O)CCNCCc1ccccc1 61931121 GMNVEWGRUACXDB-UHFFFAOYSA-N 348.468 1.947 0 3 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@H](N)C3)nc21 29336109 KNMJORDPSNADFC-VIFPVBQESA-N 334.351 1.181 0 1 EDAF Cc1ccc(S(=O)(=O)NN(C)S(=O)(=O)c2ccccc2)cc1 26265762 DOOMFAPQQBFSRC-UHFFFAOYSA-N 340.426 1.509 0 1 EDAF Nc1ncc(Br)cc1-c1ccc(C(=O)NCCO)cc1 74387918 FXKMJFLSQZWQSB-UHFFFAOYSA-N 336.189 1.815 0 3 EDAF CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(CCO)c21 40977254 LGMKUVDUTQHORU-UHFFFAOYSA-N 326.711 1.714 0 1 EDAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nncn2C)n1 221130363 UAOFIAZQHWNURC-WDEREUQCSA-N 331.380 1.759 0 1 EDAF S=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@@H]1C[C@@H]2C=C[C@H]1C2 195458288 NMEJFMNHQTZJIT-BUCHIQEDSA-N 336.530 1.983 0 1 EDAF Cc1ccccc1-c1nc(C(=O)NCC(=O)N2CCCNCC2)co1 82072134 AKVCGLQLESCGDJ-UHFFFAOYSA-N 342.399 1.202 0 1 EDAF C[C@@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccsc3)c(=O)n21 82211786 HBKXMQYFHCEZOA-SNVBAGLBSA-N 332.429 1.928 0 1 EDAF C/C=C(/CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@@H]12 238734860 MMQLVYYYZSPCSB-BTXCVJGZSA-N 335.400 1.361 0 1 EDAF CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1nccs1)C2 95794127 COGMXKBNNYRRTO-DOTOQJQBSA-N 343.452 1.704 0 1 EDAF COc1cc(C(=N)N)cc(OC)c1OCc1cccc(C(=N)N)c1 96910501 MAUVFJMJMHJZBO-UHFFFAOYSA-N 328.372 1.851 0 1 EDAF Nc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1 299861486 IHFRTJBVIMIQHF-UHFFFAOYSA-N 339.442 1.907 0 1 EDAF CN(C)C(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586967266 WAKOLSHNUPMXFD-UHFFFAOYSA-N 345.384 1.758 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 5833110 UMVLBDCDGWTXAE-KBPBESRZSA-N 331.372 1.509 0 1 EDAF COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)on2)cc1 1857602225 LVLDVEIEEYCFQX-CJNGLKHVSA-N 338.367 1.978 0 1 EDAF O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(O)cc21 200401 LVOVWGVQZXBJQS-UHFFFAOYSA-N 328.368 1.874 0 1 EDAF Cn1cc(C(=O)N2CCOCC2)c2c3ccccc3n(C)c2c1=O 423573 DREUMBUUQQSNSP-UHFFFAOYSA-N 325.368 1.503 0 1 EDAF CCO[C@]1(C(F)(F)F)N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O 2504138 JSJDDKTZOLBDDK-CYBMUJFWSA-N 346.261 1.967 0 1 EDAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1 2356294514 CEDIWKXZNYUDGW-RGDJUOJXSA-N 329.347 1.076 0 1 EDAF CC(=O)N1C[C@H]2CN(C(=O)c3ccccc3F)CCN2C(C)(C)C1 2356303322 QQUUOAAJYXOALJ-CQSZACIVSA-N 333.407 1.593 0 1 EDAF O=C(O)C1=CS[C@@H]2/C(=C/c3cc4oc5c(n4n3)CCOC5)C(=O)N12 29131639 RLYFCCSEWJKCQN-SMDADKPZSA-N 345.336 1.225 0 1 EDAF CCCn1c(=O)c2nc([C@@H]3CC[C@H]3C(=O)O)[nH]c2n(CCC)c1=O 29563599 HBYOUOWTIXMALV-NXEZZACHSA-N 334.376 1.285 0 1 EDAF CN1[C@@H]2CNC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2 26472826 PQOVTKYMLRVRFH-GOOCMWNKSA-N 328.460 1.928 0 1 EDAF CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1[C@H](O)[C@@H]23)Nc1ccccc14 2356738710 UBTOWVZIZOJGLD-LLYILUEJSA-N 338.407 1.802 0 1 EDAF CCn1cc(C(=O)OCN(C)C(=O)OC)c(=O)c2ccc(C)nc21 28903633 LOKHDLWFWNPTRB-UHFFFAOYSA-N 333.344 1.537 0 1 EDAF Cc1ccc(-c2cn3c(O)c4ncn(COCCO)c4nc3n2)cc1 27425039 ZOZOLXHQNWNZOB-UHFFFAOYSA-N 339.355 1.726 0 1 EDAF CN1CCC(Cn2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1 73197569 OHAICBOAUVKDLU-UHFFFAOYSA-N 339.399 1.834 0 1 EDAF O=C([C@@H]1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 71318460 DDRWLXCQGHGFRU-DOADOZAASA-N 343.471 1.227 0 1 EDAF Cc1cnc(CN(C)[C@@H]2CCN(CC(=O)Nc3c(C)n[nH]c3C)C2)o1 84258749 UIEMTKUIJFAODH-CQSZACIVSA-N 346.435 1.468 0 1 EDAF COc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1 96908721 XRRZDXGYZQIPLT-UHFFFAOYSA-N 344.396 1.649 0 1 EDAF CC(=O)O[C@@H]1C=C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 95620874 JJGYGPZNTOPXGV-PHXPKGLYSA-N 327.380 1.769 0 1 EDAF in-man C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC1CCCCC1 618013194 MJGADAXXAABUTL-JOQOYGCGSA-N 344.459 1.891 0 1 EDAF O[C@@H]1CS[C@@H](n2c(-c3ccco3)nc3c(Cl)ncnc32)[C@@H]1O 653893444 MJSAHJBZNXQJIM-CIQYLNAISA-N 338.776 1.707 0 1 EDAF OC[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NCCc2cccc(-c3ccccc3)c21 962664491 OJBUTYUWDCEIHX-XFKSJGNHSA-N 343.423 1.006 0 1 EDAF COc1ccccc1N1CCN(CN2C(=O)[C@H]3CCCN3C2=O)CC1 13760031 KHJHWJODAPMNNX-OAHLLOKOSA-N 344.415 1.201 0 1 EDAF Cc1ccc2c(c1)[C@@H]1CC(=O)N(Cc3ccncc3)C(=O)C1=C(N)O2 1857760399 BCIJEAILXGDAKJ-AWEZNQCLSA-N 335.363 1.995 0 1 EDAF C[C@H](CN(C)C)NC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1 769425 DXOVLWISKPAEDX-ACJLOTCBSA-N 332.448 1.560 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@@H]23)cc1 2356315324 NPBREJGCXNZEGN-QLFBSQMISA-N 342.399 1.091 0 1 EDAF Nc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1 29553468 ZORGURAGKSDHFA-UHFFFAOYSA-N 325.416 1.815 0 1 EDAF CS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@](O)(C(C)C)NC1=O 13430485 ZCJLVGWEEYCDIM-SJORKVTESA-N 347.440 1.360 0 1 EDAF biogenic COc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1 72108711 WIDDDEJVINLUNN-UHFFFAOYSA-N 348.380 1.993 0 1 EDAF CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)O)n2n1 40913693 IAUFKRYLYQKSEX-UHFFFAOYSA-N 326.316 1.631 0 1 EDAF CCOc1ccc2[nH]nc(-c3cc(N4CCNC(=O)C4)ncn3)c2c1 221342122 FTPVNUUSQVTIQR-UHFFFAOYSA-N 338.371 1.355 0 1 EDAF COC(=O)c1cccc(CN2C(=O)/C(=C/C(N)=O)c3ccccc32)c1 49052771 GNKNBXBGURAWRO-XNTDXEJSSA-N 336.347 1.889 0 1 EDAF CN(C)CCNCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O 96273418 RNJZBFCKSYWVBR-UHFFFAOYSA-N 340.427 1.629 0 1 EDAF CCOC(=O)C[C@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1ccnc1 96903654 DKXNRMMDZDISLG-OLOXDWRXSA-N 340.376 1.269 0 1 EDAF CC(=O)N1CC(=O)N/C(=C\c2cccc(C(=O)c3ccccc3)c2)C1=O 299838256 UBOJQWVRFWLTJN-BOPFTXTBSA-N 348.358 1.763 0 1 EDAF O=S(=O)(C1CC1)N1C[C@H]2OCCN(Cc3cccs3)C[C@@H]2C1 299843519 SUOOFJLYEYGZCX-IUODEOHRSA-N 342.486 1.373 0 1 EDAF NS(=O)(=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566454 NJRJMYGAMHOTNT-UHFFFAOYSA-N 345.380 1.644 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(N)ncc3[nH]2)cc1 586931624 GXPZJNYRACSJRC-UHFFFAOYSA-N 347.400 1.369 0 1 EDAF COc1cccc2c1N[C@H](O)[C@@H]1CC(/C=C/C(=O)N(C)C)=CN1C2=O 5957225 OQMYRVPMCIOFHL-UDBCLFQLSA-N 343.383 1.182 0 1 EDAF in-vitro C[C@@](O)(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(F)(F)F 13804040 YVFYAVKPTBHZAN-CQSZACIVSA-N 330.306 1.284 0 1 EDAF COC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)Cl 4923326 ITWKMUABELCSFB-YGOYTEALSA-N 334.706 1.350 0 3 EDAF NC(=O)c1nc2ccccc2[nH]c1=Nc1cccc(N2CCOCC2)c1 1857749250 ZJKZJUARZUHCNR-UHFFFAOYSA-N 349.394 1.731 0 1 EDAF O=C(O)COCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 28093381 UQMPYAUVQHCHJH-MRXNPFEDSA-N 341.363 1.698 0 1 EDAF CN(CC(=O)NOCc1ccccc1)C(=O)[C@H]1CCCC[C@@H]1C(=O)O 27760708 WMWDONRXDDEMCZ-GJZGRUSLSA-N 348.399 1.584 0 1 EDAF CC(=O)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)NCc2ccco2)no1 2356852693 QSNCQXRCHPNYPJ-UONOGXRCSA-N 345.399 1.945 0 1 EDAF COc1cc2c(cc1C(N)=O)[C@]13C[C@H](OC)CC=C1CCN3CC2 15203816 PANDVJNMJNDSCF-KUHUBIRLSA-N 328.412 1.986 0 1 EDAF biogenic Cc1cc(=O)n(CCOc2ccccc2Cl)nc1N1CCNCC1 45260474 HDGBPMOSSRHVGB-UHFFFAOYSA-N 348.834 1.694 0 1 EDAF CCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCCOC)c1=O 43120418 OBRVOWCZMFMSMJ-UHFFFAOYSA-N 334.401 1.671 0 1 EDAF COc1ccc(NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 299840509 XQBPLHDYONJVBX-UHFFFAOYSA-N 335.385 1.959 0 1 EDAF CCCc1c(O)ccc2c1O[C@H](c1c(N)nc(O)nc1O)CC2=O 587472987 PPDTZNQYLUPAJL-NSHDSACASA-N 331.328 1.835 0 1 EDAF CNS(=O)(=O)NCc1nc2ccc(Oc3ccccc3)cc2[nH]1 586942993 UOHMMJAVHGWKND-UHFFFAOYSA-N 332.385 1.909 0 1 EDAF N=C(N)c1ccc([C@@H]2Cc3ccc(C(=N)N)cc3S2(=O)=O)cc1 169318150 IKDPZACEIQTRFU-ZDUSSCGKSA-N 328.397 1.326 0 1 EDAF CS(=O)(=O)N1C[C@H]2C[C@H]1C(=O)N(CC1CC1)c1ccccc1O2 2356442964 WAHAJBCWLMOWHP-OCCSQVGLSA-N 336.413 1.225 0 1 EDAF O=S(=O)(NC[C@H](c1cccnc1)N1CCOCC1)c1ccccc1 23180343 AZQPFEWEYUIBOB-QGZVFWFLSA-N 347.440 1.433 0 3 EDAF COc1ccc([C@@H](COCCO)[C@H](O)c2ccc(O)cc2)cc1O 2356542879 BFPCCJYFGYUYIZ-CRAIPNDOSA-N 334.368 1.933 0 1 EDAF COc1ncccc1NC(=O)C(=O)NC[C@H]1CCCN2CCCC[C@@H]12 504279833 QIYKAIKOCJOMFN-HIFRSBDPSA-N 346.431 1.409 0 1 EDAF biogenic NC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1-c1ccccc1 208323304 OHOAQMIXYXHCDM-HNNXBMFYSA-N 334.379 1.903 0 1 EDAF CNC(=O)[C@H](c1csnn1)[S@@](=O)Cc1ccc(Cl)cc1 40584431 UROYJZGXBZJGHT-PRWKNARSSA-N 329.834 1.928 0 1 EDAF CCC(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95908211 UDNDOFJZCBESNN-PMPSAXMXSA-N 340.464 1.508 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)C=CC[C@]2(C)[C@@H]13 257493706 NKOJSPXFEJGWKH-FXXJCGEKSA-N 346.379 1.132 0 1 EDAF NS(=O)(=O)c1ccc(-c2c(Sc3ccccc3)no[n+]2[O-])cc1 299840448 WVLUKWNADJODEB-UHFFFAOYSA-N 349.393 1.774 0 1 EDAF Cc1oncc1C(=O)N1CC[C@H]2[C@@H]1CC(=O)N2Cc1cccnc1 299842245 DTKJWUPUYOVQCM-GJZGRUSLSA-N 326.356 1.394 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1 587255144 ZRCDVXWBTFNKKG-UHFFFAOYSA-N 331.401 1.381 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cnncc3[nH]2)s1 587024239 QNYZIPWCQZISCK-UHFFFAOYSA-N 333.377 2.142 0 1 EDAF CC(C)(C)C(=O)Nc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cn1 587245184 PNCIBBNFYLVBNX-UHFFFAOYSA-N 328.332 1.811 0 1 EDAF COc1ccc2c(c1OC)[C@@H](c1cc3n(n1)CCNC3)N(C)[C@H](C)C2 962618798 CFOUFTGXIZODHI-KZULUSFZSA-N 342.443 1.969 0 1 EDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)C 13537040 JYQBRJJAFMVZCM-KGLIPLIRSA-N 329.441 1.260 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1 150338583 DHFHJLRUFGWPSJ-GBOPCIDUSA-N 325.368 1.615 0 1 EDAF Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CN3CCCC3)[C@@H]1O2 169316335 OTXRXNZLIYUULF-UFYCRDLUSA-N 342.439 1.957 0 1 EDAF CC=C(CO)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)C)[C@H]12 2356482382 MMQLVYYYZSPCSB-WBVHZDCISA-N 335.400 1.361 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(C)o3)[C@H](O)[C@@H]2O)n1 2356294214 NURQLQMRJKWTAF-PLYYQAHHSA-N 332.400 1.570 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(N3O[C@H]4C=C[C@H]3CC4)cc2)C(=O)O1 101371325 YZPWBONBTJOWMC-ULQDDVLXSA-N 343.383 1.987 0 1 EDAF CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCO 29338927 JYSBWWBKJZCBFN-UHFFFAOYSA-N 329.828 1.365 0 1 EDAF CC1=CC(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@@H](C)C1)[C@@H]23 2356472860 KUYRTCOXLIWTED-ODKXIHAASA-N 337.416 1.273 0 1 EDAF COC1=CC[C@]23CCN[C@@]24C[C@@H](O[C@@]14O)c1ccc(OC)c(O)c13 2356784258 NWAWKRPVKNKDPT-QTXLCTLRSA-N 331.368 1.468 0 1 EDAF O=c1cc(Nc2nc3ccccc3c(=O)n2-c2ccccc2)[nH]c(=O)[nH]1 66259974 NSLNQHHCHZCSGC-UHFFFAOYSA-N 347.334 1.506 0 1 EDAF COc1ccccc1OC1CN(C(=O)CN(C)Cc2ccncc2)C1 91441275 IKAFCTDWRMSJAH-UHFFFAOYSA-N 341.411 1.812 0 1 EDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn[nH]1 587869315 GMMVULUHIUPISF-UHFFFAOYSA-N 338.249 1.779 0 1 EDAF O=C1C[C@]2(C[C@@H]3CN[C@@H](C(=O)O)[C@H]32)Oc2c1ccc1c2CCCC1 587524089 JRLACXZQKHYROS-HAJMXCNMSA-N 327.380 1.962 0 1 EDAF CC(C)(C)[C@@]1(C[C@H](N)C(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962898950 NFLISWODMCUUCM-DCGLDWPTSA-N 338.379 1.468 0 1 EDAF CC(=O)CCCCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C 13652406 NTXBKNCKXWWJHG-UHFFFAOYSA-N 334.420 1.753 0 1 EDAF CC[C@@H](C)c1c(O)nc(SCC(=O)NC[C@@H]2CCCO2)[nH]c1=O 5129473 BBWYLQMEXSXIOJ-ZJUUUORDSA-N 341.433 1.376 0 1 EDAF O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccsc1 5155522 YXUKQEPCIFPLQL-GXDHUFHOSA-N 332.381 1.971 0 1 EDAF CCN(CC)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 1857586542 CILYIMYAEJASRN-UHFFFAOYSA-N 331.416 1.927 0 1 EDAF COC(=O)CSc1nc(=N)[nH]c2c1ncn2Cc1ccccc1 1857641420 OGOJZCDHYPVFFE-UHFFFAOYSA-N 329.385 1.552 0 1 EDAF NC(=O)c1c(N2CCCCC2)nc2sc3ccccc3n2c1=O 103167955 RXQPFFIAKRDWTC-UHFFFAOYSA-N 328.397 1.998 0 1 EDAF Oc1cc(CCCn2cncn2)nc2nc(-c3ccc(F)cc3)nn12 23340290 BARKLSSHCDCEOH-UHFFFAOYSA-N 339.334 1.860 0 1 EDAF Cc1noc(-c2ccc(N3C[C@@H](Cn4ccnn4)OC3=O)cc2F)n1 219762439 FBIKYJKFEGIRBA-LLVKDONJSA-N 344.306 1.801 0 1 EDAF COc1cc(O)ccc1[C@@H]1Oc2cc(O)cc(OC)c2C(=O)[C@@H]1O 14643273 RMRYFAKOWGKOQX-IRXDYDNUSA-N 332.308 1.792 0 1 EDAF biogenic CC(C)CNC(=O)c1cnc(NCCCN)nc1NC1CCCC1 45321410 VVLZJEPICCLZJO-UHFFFAOYSA-N 334.468 1.978 0 1 EDAF C/C=C\C=C\C(=O)O[C@H]1CC/C=C\[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 238782339 TXPRZPDVUZCNLB-KDNVROKHSA-N 338.400 1.814 0 1 EDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)(C)C)CO[C@@H](C)C2=O 96908406 VHBBBRJRZJTMJW-AAEUAGOBSA-N 337.416 1.924 0 1 EDAF COC(=O)C1CCN([C@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1 96021033 BXYIJUQSCBAAFV-HNNXBMFYSA-N 344.477 1.218 0 3 EDAF O=c1cc(-c2ccc3nn[nH]c3c2)nc2nc(Cc3ccccc3)[nH]n12 653628364 HLIGXHJFAZCCBD-UHFFFAOYSA-N 343.350 1.947 0 1 EDAF COCC(=O)Cc1nc2cc(C(=O)OC)cc(Br)c2[nH]1 587563180 OHMZRRLVIIZPEX-UHFFFAOYSA-N 341.161 1.870 0 1 EDAF COc1cc2c(cc1OC)[C@H](c1cn3c(n1)CNCC3)N(C)[C@@H](C)C2 962569915 HEEHVGLIEUOHMZ-HXPMCKFVSA-N 342.443 1.969 0 1 EDAF Cn1cc(-c2ccc(C(=O)N[C@@]3(C)CCN(C#N)C3)c(F)c2)cn1 1857605528 GIDDGZBVWUQVDY-KRWDZBQOSA-N 327.363 1.901 0 1 EDAF C[C@@H]1C[C@H]2CC(NC(=O)C(=O)O)=C3CCCN4CCC[C@@]2(O)[C@@]34C1 2356393416 JTJYZGTVZHYAHW-RTRLTSMRSA-N 334.416 1.251 0 1 EDAF COc1ccc(OC)c2c1c(C(=O)NCCN1CCOCC1)cn2C 26157297 XQUNFLUPXBZFFZ-UHFFFAOYSA-N 347.415 1.258 0 1 EDAF O=C(CN1CCOCC1)Nc1cccnc1C(=O)Nc1nccs1 28127345 WISOGJNZRYIERF-UHFFFAOYSA-N 347.400 1.061 0 1 EDAF C[C@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F 28226526 ORHUFIOIUIPUTP-MADCSZMMSA-N 349.337 1.849 0 1 EDAF Nc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 27526138 GANNHMKXGMAJNJ-MRVPVSSYSA-N 346.362 1.293 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](C)OC(=O)CC[C@@H](OC(C)=O)[C@H]1O 2356728521 MAWJKQOOBBFFLI-MZXFEWSRSA-N 326.345 1.049 0 1 EDAF CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)nc2)CC1 35876045 FXPLHFGBSQNNAN-UHFFFAOYSA-N 332.448 1.080 0 1 EDAF Cc1cccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)c1 49808283 PMXWGUXRFBEVCT-UHFFFAOYSA-N 339.438 1.531 0 1 EDAF CN(Cc1cncnc1)[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12 96065218 WHKWFCPCMOOSRD-IKGGRYGDSA-N 341.415 1.309 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCN(C)CC1 587871686 BLIKWNRNLAYIHH-UHFFFAOYSA-N 346.406 1.976 0 1 EDAF COC(=O)CC[C@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587260373 UTASULGPMMZJCX-LURJTMIESA-N 331.145 1.813 0 1 EDAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587385044 BCJUFRJSYDWCTM-RDJZCZTQSA-N 334.372 1.369 0 1 EDAF Nc1c(F)c(N2CC[C@@H](N)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 13649675 DUTJAPNHSQZTCR-MRVPVSSYSA-N 346.362 1.293 0 1 EDAF O=C(O)CC[C@@H](C[P@@](=O)(O)CNCc1ccccc1)C(=O)O 13470304 IXFRJFZORBETIP-LBPRGKRZSA-N 329.289 1.570 0 1 EDAF Cc1cc2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2c(N)n1 1331413 FHZDCQKFORAGKB-PHIMTYICSA-N 334.449 1.897 0 3 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NCC1CC1 2356295746 XTWRFQOVWDVNPW-WBVHZDCISA-N 345.443 1.473 0 1 EDAF CC(C)N(C)c1nc2c(N[C@H]3C[C@@H]4C[C@@H]3C[C@@H]4O)ncnc2n1C 101046870 FTVZUYADPTUEKI-VOAKCMCISA-N 330.436 1.779 0 1 EDAF N=C(N)NCCO[C@H]1CC[C@H]([C@H]2CC[C@](O)(CC(=O)O)CC2)CC1 100899132 BHMBGJVVBREQCA-FHZBBNLWSA-N 341.452 1.441 0 1 EDAF COc1ccccc1OC[C@@H](O)CN1CCC2(CC1)CNC(=O)O2 28760668 OAYWXPDKMZAXSF-ZDUSSCGKSA-N 336.388 1.009 0 1 EDAF COC(=O)CN1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccccc3C[C@@H]21 29398725 PJNIJOHEXAJXHR-RVKKMQEKSA-N 343.427 1.823 0 1 EDAF CC(=O)O[C@@H](C[C@@H](O)C=C[C@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356536346 JYGJXPNZBNLLFY-KAOXEZKKSA-N 326.345 1.049 0 1 EDAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N12 6268482 NBSFBPWFMYFHGY-XHDPSFHLSA-N 327.384 1.207 0 1 EDAF biogenic O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2)N1CCSCC1 45339398 KRTGSSWPBLRJIW-HRCADAONSA-N 334.441 1.188 0 1 EDAF COc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cn1 586948172 FEALUMXQHIQGTL-UHFFFAOYSA-N 332.385 1.929 0 1 EDAF CCOC(=O)C[C@@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587399341 JCMQMEQNXCVARF-QGZVFWFLSA-N 335.356 1.798 0 1 EDAF O=C(OC[C@@H]1CCOC1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 13492631 OJOTYQLMNVPQBO-SECBINFHSA-N 348.746 1.363 0 1 EDAF CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@H]1c1ccc(Cl)cc1Cl 169353557 XSTLVFALSGCHGQ-UWVGGRQHSA-N 330.171 1.658 0 1 EDAF C[C@@H]1CN([C@H](C(=O)NC[C@@H]2N=Cc3cncnc32)c2ccccc2)C1=O 169367647 CISZNRGMFOAWIA-PVUWLOKVSA-N 349.394 1.286 0 1 EDAF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 169692930 QSMMSROGHQAUSB-XIBLETAISA-N 329.396 1.993 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@]2(C)CON=C2c2cccc(Cl)c2)C1 772236 BFXCSGOYHOELHG-PBHICJAKSA-N 349.818 1.818 0 1 EDAF C[C@H](NC(=O)[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=O 1857280 SKDIJEZBZPZEFI-YUMQZZPRSA-N 331.294 1.270 0 1 EDAF O=C(O)CCNC(=O)c1cc2cc(OCC3CCNCC3)ccc2[nH]1 26672635 ATSALTVTBRMSNO-UHFFFAOYSA-N 345.399 1.751 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccc(C)cc3)nc2n1 21178272 HWUBAHSVKHNQGQ-UHFFFAOYSA-N 327.344 1.466 0 1 EDAF N[C@H](CNC(=O)c1cc2c(Br)cccc2[nH]1)C(=O)O 42920636 FCFLRBRNNOEQMR-MRVPVSSYSA-N 326.150 1.072 0 1 EDAF C/C=C/C=C\C(=O)OCc1c(OC)c(CO)c(/C=C/CO)oc1=O 138298548 UOMAGVHZSLPVJJ-RLBCQOATSA-N 336.340 1.322 0 1 EDAF CNC(=O)c1ccc(OCc2c(-c3ccncn3)noc2C)nc1 143149933 HPFFYQXNPQPGFN-UHFFFAOYSA-N 325.328 1.774 0 1 EDAF COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC(C)(C)C)c(C)[n+]2[O-] 96911069 FZAQHTRSUHWALU-UHFFFAOYSA-N 334.328 1.157 0 1 EDAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2ccco2)C1 299881895 OUXTVBMCJDBIQN-MJBXVCDLSA-N 338.404 1.176 0 1 EDAF COC(=O)c1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2n1 587093877 HVEOXVAONWLRGH-LURJTMIESA-N 330.266 1.874 0 1 EDAF O=C(O)COc1cc(F)ccc1C(=O)NCc1cccc(C(=O)O)c1 584904976 NEABINVPHSWADT-UHFFFAOYSA-N 347.298 1.917 0 1 EDAF in-vitro CCc1cc(O)nc(SCc2nc3c(O)nc(S)nc3[nH]2)n1 586967060 SUXSNCZVKLEZJD-UHFFFAOYSA-N 336.402 1.698 0 1 EDAF CCNC(=O)CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587231687 ZHPCZOLGFBKFCD-UHFFFAOYSA-N 340.387 1.691 0 1 EDAF COC(=O)[C@H]1C(=O)C[C@@]2(CC1(C)C)NCCc1c(C(=O)O)cccc12 963128053 ZMLUPLWJSFCGFU-BEFAXECRSA-N 345.395 1.904 0 1 EDAF O=C1CC[C@@]2(CCN1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963229421 KVEPXUYIYFJHSM-QAPCUYQASA-N 325.368 1.329 0 1 EDAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cn(CC(=O)O)cn1 963608475 LGGZWFDZEYGDKB-DYZYQPBXSA-N 331.372 1.609 0 1 EDAF C[C@@H]1C[C@@H]2OC(=O)[C@@]13CC[C@]14C[C@H](C=C(CO)[C@H]5C[C@H]2[C@H]3[C@@H]51)OC4=O 1857631254 FPXALUQHBCYJFN-QMLUVOQQSA-N 344.407 1.835 0 1 EDAF COc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)c1 2356317796 STZRSHUDGXLRKL-HZMVEIRTSA-N 328.368 1.098 0 1 EDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1 2583784 LPFSLMPTCVEYCI-VIFPVBQESA-N 338.414 1.733 0 1 EDAF Cc1cc2ncn(Cc3cn(CCCP(=O)(O)O)nn3)c2cc1C 103279807 UCYAWIMIOLMHGW-UHFFFAOYSA-N 349.331 1.861 0 1 EDAF CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1(OC)CCCCC1 26947657 VDGGTSGXJWNPAU-ZDUSSCGKSA-N 325.405 1.849 0 1 EDAF CC(C)(C)C(=O)OCOC(=O)CCC(=O)OCOC(=O)C(C)(C)C 28121215 GICWKWVKUFTTPN-UHFFFAOYSA-N 346.376 1.947 0 1 EDAF NCCCn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21 29124877 YTBSRIGDMVIWQV-UHFFFAOYSA-N 346.390 1.952 0 1 EDAF O=C(O)c1ccc(OC[C@H]2SCCN2C(=O)Cn2ccnc2)cc1 27562128 GGIYFRWWYWYZIO-OAHLLOKOSA-N 347.396 1.562 0 1 EDAF COc1ccc2c(c1OC)=CN1CCc3cc4c(cc3[C]1C=2)OCO4 2356662396 OJDYKDYYXBXBIX-UHFFFAOYSA-N 336.367 1.403 0 1 EDAF CCO[C@@H](C[C@@H](OC)C(=O)OC)c1c(O)ccc(C(C)=O)c1O 2356814742 CKUUCYLYLUWADU-QWHCGFSZSA-N 326.345 1.956 0 1 EDAF COCCNC(=O)c1cc(C2CC2)nc2onc([C@@H]3CCNC3)c12 71995507 QVNNUSJVFZQLAV-LLVKDONJSA-N 330.388 1.553 0 1 EDAF C[C@H](O)CN(C[C@H](C)O)C[C@H](O)COc1cccc2ccccc12 40609020 MTYUQXAZBSKVAX-ZOBUZTSGSA-N 333.428 1.643 0 1 EDAF CC(=O)O[C@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 96907214 BIGUPJIJZYZJMV-RUGDWHBFSA-N 329.352 1.319 0 1 EDAF Cc1cc(-c2ccncc2)nnc1N1CCN(c2ncccn2)CC1 95573154 WWRFBRCNXFGUTL-UHFFFAOYSA-N 333.399 1.964 0 1 EDAF CN(C(=O)[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]([C@@H]41)[C@@]2(C(=O)C12C4C6C7C4C1C7C62)[C@H]53)C(C)(C)C 299815884 KNSWQKCIZCNLFC-XAESLISCSA-N 347.458 1.918 0 1 EDAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cnnc(O)c3[nH]2)c1 586930662 OKODDHZNPWRSJL-UHFFFAOYSA-N 347.400 1.756 0 1 EDAF NS(=O)(=O)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1 586880507 QWADLMXVRNXDQH-YVMONPNESA-N 343.364 1.975 0 1 EDAF CC(C)Cn1nccc1NC(=O)CN1CCO[C@@H](Cn2cccn2)C1 75132222 FLBUYULGUCBFEK-OAHLLOKOSA-N 346.435 1.075 0 1 EDAF CC[C@H](CN1C=CN(C)C1=CN=O)NS(=O)(=O)C(F)(F)F 1857562468 FQUBFDFXMMWURB-MRVPVSSYSA-N 328.316 1.488 0 1 EDAF CCC[C@@H](OS(N)(=O)=O)[C@@H](Cc1ccccc1)C(=O)OCC 12472616 ABZWYPZEINVXSD-ZIAGYGMSSA-N 329.418 1.797 0 3 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2[C@H]1CCOC1 113726518 GJKWUYAAJQCNPY-ZETCQYMHSA-N 325.166 1.406 0 1 EDAF O=C1CO[C@H]2CN(Cc3cccnc3)C[C@@H]2N1Cc1ccc(F)cc1 2356286231 BRCNNWCMNJROKV-ROUUACIJSA-N 341.386 1.833 0 1 EDAF COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@@H](C)COC2=O 102174553 DDZJOOVUOBYEKR-UVIHATHUSA-N 334.368 1.889 0 1 EDAF COC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC 28825828 CRJZCOVSSBJWKY-UHFFFAOYSA-N 328.324 1.021 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](OC[C@@H]1OC)O2 2356506224 FTVIXJJOYJIILO-GYOIFBIXSA-N 344.319 1.778 0 1 EDAF CCCCC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCc2c(O)cccc21 2356575905 HNQPGCGWGUMCPB-KFGODFMUSA-N 340.416 1.378 0 1 EDAF CC[C@H](C)COC[C@H]1O[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356687279 KHTWYPSHAHLWPY-JOWCLZMLSA-N 348.436 1.100 0 1 EDAF CC[C@H](C)[C@H](O)/C(C)=C/[C@](C)(O)c1oc(=O)c(C)c(O)c1CO 32298505 HVGOTNBMFWSXLX-ALMLBBPJSA-N 326.389 1.707 0 1 EDAF CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(CO)c2)cc1 96258187 MSRDBZGOOPZTGL-UHFFFAOYSA-N 337.383 1.953 0 1 EDAF O=S(=O)(c1ccccc1)N1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894766 LAXPPDRCOQDHEG-YESZJQIVSA-N 330.409 1.630 0 1 EDAF CO[C@H]1C=CC2=CCN3[C@H](O)C(=O)c4cc5c(cc4[C@]23C1)OCO5 238766212 FKUSJDORPIDDQG-PDSMFRHLSA-N 327.336 1.342 0 1 EDAF CCC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)NC(C)C 95796487 VTNWJIKWMRYGDU-WBVHZDCISA-N 345.443 1.556 0 1 EDAF O=C1N[C@H](CN2CCCC[C@@H]2C(=O)N2CCCC2)N[C@H]2CCCC[C@@H]12 618014369 XGQXIZGUWPEUFL-YYIAUSFCSA-N 348.491 1.068 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H]4CCOC4)ccc1c23 653729334 QZMFLVUJPKRNIV-LLVKDONJSA-N 346.408 1.887 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1 587256305 FFNCIDZPOLYLCL-SSDOTTSWSA-N 345.325 1.925 0 1 EDAF CCOC(=O)c1[nH]c(O)nc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439028 UEQYMCFAXYYNDB-PSLIRLAXSA-N 344.323 1.789 0 1 EDAF Cn1cnnc1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970298 ROOBECKZCWYQCF-LDYMZIIASA-N 328.706 1.435 0 1 EDAF COc1ccc(F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1 220899032 MRXCAMVVHKTMGD-UHFFFAOYSA-N 325.321 1.129 0 1 EDAF Nc1nc(O)c2cnn(CCCCCCCP(=O)(O)O)c2n1 13604173 DHADTTRTMVLQRI-UHFFFAOYSA-N 329.297 1.242 0 1 EDAF CCCCCCN(CCCCCC)[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 169330510 ADQHMKJPQWCQDX-ADHGMGHFSA-N 331.497 1.665 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C=c3ccc(O)c(OC)c3=CN1CC2 2356328601 CMWLCGRQJHEMRZ-INIZCTEOSA-N 339.391 1.550 0 1 EDAF CCN(CC)CCNC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1 2465009 JKXMQAGPNHPMFA-IBGZPJMESA-N 346.475 1.951 0 1 EDAF CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1 28823406 PYNDPZWNELBVRJ-NSHDSACASA-N 336.436 1.929 0 1 EDAF C/C(=C\C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C)C[n+]1ccccc1 26275220 HIUHAGVWQCOJDC-FLLDYWLVSA-O 343.403 1.117 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O 2356463873 PPHNJPZWSBVJOU-ZBPZKIAKSA-N 348.321 1.584 0 1 EDAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(NC(C)=O)cc1)N(C)[CH]N2 2356846552 BFRJTLXSWWBDRM-MRXNPFEDSA-N 343.407 1.258 0 1 EDAF C[S@](=O)/C=C/C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 35086369 YIMIJWXCYXPRAS-ROCGKEKSSA-N 332.425 1.657 0 1 EDAF O=C1c2cc(-c3ccccc3)nn2CCN1CCN1CCOCC1 71295140 WQYYIUJQYSZMHD-UHFFFAOYSA-N 326.400 1.338 0 1 EDAF Cc1nc(C)c2nc(CCc3nc(N4CCCC4)nn3C)nn2c1C 210654757 OLLMHJKEIBORDO-UHFFFAOYSA-N 340.435 1.563 0 1 EDAF CN1CC[C@H](C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)C1 43071736 KZYOFYQEJLXXSP-ZDUSSCGKSA-N 340.427 1.064 0 1 EDAF Cn1cnc2c(NCCCO)nc(-c3cccc(C(=O)O)c3)nc21 49035936 GZSQGYAUZIKFRU-UHFFFAOYSA-N 327.344 1.523 0 1 EDAF Cn1cccc(NC2=NCc3ccnc(OC4CCOCC4)c32)c1=O 96176056 PXEBUSWNOFTHQE-UHFFFAOYSA-N 340.383 1.710 0 1 EDAF NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc[nH]3)CC1)C2 143726252 RRKFGRBPRSLJIT-UHFFFAOYSA-N 338.411 1.734 0 1 EDAF c1ccc(-c2cn([C@@H]3CO[C@@H]4[C@@H](NCC5CC5)CO[C@@H]43)nn2)cc1 36367605 FPMKIGZQLKCBOL-BSDSXHPESA-N 326.400 1.652 0 1 EDAF biogenic Cc1noc(C)c1C(=O)N1C[C@H]2COC[C@@]2(COc2ccccn2)C1 299843106 MKCJXJLYMRENCL-KBXCAEBGSA-N 343.383 1.854 0 1 EDAF COc1ccc2c(c1)[C@@H](c1c(N)nc(N)nc1O)N(C(C)C)CC2 962091124 MUSBKYUBIFQXNZ-AWEZNQCLSA-N 329.404 1.711 0 1 EDAF CNC(=O)[C@@H](C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 6944206 LWSMUGZOFXODQS-GFCCVEGCSA-N 325.372 1.506 0 1 EDAF CCOC(=O)CC(=O)Nc1scnc1C(=O)Nc1nccs1 28119365 OOUWLDLZLGDRQA-UHFFFAOYSA-N 340.386 1.744 0 1 EDAF NC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1 114346464 IKONXWFEIGCAGN-AWEZNQCLSA-N 325.347 1.980 0 1 EDAF CC(=O)[C@@]12CC[C@H]3[C@@H](CO[C@@]34c3c(O)ccc(O)c3C(=O)[C@@H]14)[C@@H]2O 2356806562 AGUVWXMXJZLVKP-WRNYAPFVSA-N 330.336 1.112 0 1 EDAF O=C1NC[C@@]2(CCCN(C(=O)c3c[nH]nc3-c3cccs3)C2)O1 72150952 QEQTWHWIBYDIKP-OAHLLOKOSA-N 332.385 1.853 0 1 EDAF O=C(NCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)NCc1ccccc1 84723110 ACFLFTASFIWDPS-QZTJIDSGSA-N 337.423 1.455 0 1 EDAF COC(=O)[C@H](CO)NC(=O)c1cnc2cc(Cl)ccc2c1Cl 40379933 OQRJUWPAFIMPEH-NSHDSACASA-N 343.166 1.805 0 1 EDAF NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 96272465 LGHUTVPNFHRBNO-IRXDYDNUSA-N 325.412 1.159 0 1 EDAF CC(C)C[C@@H]1COc2cccc(N(C)CCO)c2S(=O)(=O)N1 95599634 DUTKQIDWKARNOB-GFCCVEGCSA-N 328.434 1.201 0 3 EDAF CC(C)CCN(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014929 OHPQLYFWAPXZRO-JKIFEVAISA-N 332.448 1.699 0 1 EDAF Cn1cccc1C(=O)NC[C@@]12COC[C@@H]1CN(Cc1nccs1)C2 299843173 NSIUDXBCNLCAMP-SUMWQHHRSA-N 346.456 1.360 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1nc(OC)cc(OC)n1)[C@@H](C2)C3=O 587434998 AQVKSBUKAMTQGV-QFYYESIMSA-N 328.324 1.991 0 1 EDAF CCC1=NC(=N)NC(=N)C1=c1ccc2c(c1)N(CCCOC)C=CC=2 584905588 AKHGQFJJDOXYFM-UHFFFAOYSA-N 337.427 1.354 0 1 EDAF in-vitro COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587401221 UFPTVRYXEAYVBF-DATOTUDJSA-N 344.411 1.937 0 1 EDAF O=C(NCCc1cccs1)[C@@]1(O)CCN(c2ccccc2)C1=O 147091014 FZATYXICMFSLHR-KRWDZBQOSA-N 330.409 1.575 0 1 EDAF O=C(CCc1cccnc1)NCc1cccnc1N1CCC[C@H](O)C1 12305975 OEGUVKNIFSYZAO-KRWDZBQOSA-N 340.427 1.687 0 1 EDAF O=C(NC[C@H]1COCCO1)c1cc(COc2ccccc2F)[nH]n1 12317718 UXNWOYVYKMSLRB-LBPRGKRZSA-N 335.335 1.273 0 1 EDAF CCn1c(=O)c2cccnc2n(-c2cccc(C(=O)OC)c2)c1=O 13820141 RJBYMQOFDFDGAA-UHFFFAOYSA-N 325.324 1.354 0 1 EDAF C[C@H](O)[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204408650 DMULQEFQFPEUPK-HZMBPMFUSA-N 341.333 1.994 0 1 EDAF CNC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 1857583200 GJGGXPFGQWXAPZ-LBPRGKRZSA-N 345.399 1.921 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2Cl)[C@H]1O 2356405615 YYIAMLUHYQTAQO-UUAJXVIYSA-N 349.818 1.660 0 1 EDAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(N)=O)ccc2O1 2492061 KXANSGDJTYEDAM-HNNXBMFYSA-N 345.443 1.990 0 1 EDAF CCOCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 4076219 ROFXMCABZRBLNX-UHFFFAOYSA-N 348.399 1.712 0 3 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccccc2F)n1 2356288809 LHMPQCKHZWTQGB-QFHJOOASSA-N 345.418 1.614 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)Nc3ccccc3)[C@H]2O)c1 2356295130 FUNYWRPTJNREPV-CWVYHPPDSA-N 344.371 1.039 0 1 EDAF CO[C@@H]1N[C@H](CCC=CCCCCC(=O)CCCCO)[C@@H](O)[C@@H]1O 2356493679 BCADRHSLOIIDGF-BDXSIMOUSA-N 343.464 1.281 0 1 EDAF C[C@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356524122 QYZWTXGXAUWICB-JOYOIKCWSA-N 347.346 1.624 0 1 EDAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21 40410482 ALCWDDPQWXTHJP-UHFFFAOYSA-N 337.276 1.128 0 1 EDAF CC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@@H]2[C@@H]5O)N3[C@@H]1O 255202191 CJDRUOGAGYHKKD-VZDJMCKASA-N 326.440 1.555 0 1 EDAF Cc1cncc(C(=O)N2CCO[C@@H]3[C@@H](OCCN(C)C)CC[C@@H]32)c1 299842633 WIDHMBCNMIRRTG-ULQDDVLXSA-N 333.432 1.340 0 1 EDAF Cc1cnc(N2CCN3C[C@H](OCc4cccc(C)n4)C[C@@H]3C2)nc1 299843700 WRPKASMFZYILJI-QZTJIDSGSA-N 339.443 1.968 0 1 EDAF Oc1nc(O)c2nc(-c3cc(Br)cnc3F)[nH]c2n1 587178062 NZRDSGJTIOYIGX-UHFFFAOYSA-N 326.085 1.728 0 1 EDAF COC(=O)Cn1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)nn1 587393203 ZOEVJYANLDRWLP-MRXNPFEDSA-N 330.344 1.222 0 1 EDAF COc1cc([C@H]2CC(=O)CC(=O)[C@@H]2n2cncn2)cc(OC)c1OC 958006915 IOXPIUJJSICLPH-MLGOLLRUSA-N 345.355 1.561 0 1 EDAF CCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13536982 VCJSQPUBQACCSW-ZIAGYGMSSA-N 343.468 1.650 0 1 EDAF C[C@@](O)(C(=O)Nc1ccc(S(C)(=O)=O)cc1Cl)C(F)(F)F 13808696 DZNOYNAVIGLCIO-SNVBAGLBSA-N 345.726 1.995 0 1 EDAF COc1ccc(COCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1 102812013 PBMITIMJJDRHQO-UHFFFAOYSA-N 328.328 1.096 0 1 EDAF OC[C@@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@@H]2CC[C@H]1O)OCO5 28765822 BTDBEHJEPKRBOL-LZDOMEQBSA-N 331.412 1.714 0 1 EDAF Cn1cccc1C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 26502499 MQTOMHYOLPSGGO-UHFFFAOYSA-N 337.382 1.501 0 1 EDAF COc1ccc([C@H](COCCO)[C@H](O)c2ccc(O)cc2)cc1O 2356542880 BFPCCJYFGYUYIZ-MAUKXSAKSA-N 334.368 1.933 0 1 EDAF COc1cc([C@H]2Oc3ccc(C(=O)O)cc3O[C@H]2CO)ccc1O 2356545637 MKLYIYQQEIPMNR-JKSUJKDBSA-N 332.308 1.972 0 1 EDAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](O)[C@H](O)[C@H](CCC)OC1=O 2356549167 TXPRZPDVUZCNLB-MPTYRVRUSA-N 338.400 1.814 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@H]4OC(=O)[C@@]5(CO)C[C@H]1O[C@@]25C[C@]43O 2356875017 ZYHQYKWIRIJDJT-IRRQVXSZSA-N 334.412 1.709 0 1 EDAF COc1c(O)ccc2c1OC[C@@]1(O)c3cc4c(cc3O[C@H]21)OCO4 14648530 MWQPAELXDZZOEN-IAGOWNOFSA-N 330.292 1.843 0 1 EDAF biogenic NS(=O)(=O)c1cnc(Sc2ccc(F)c(F)c2)c(CO)c1 49089445 CRFZOUPYNGVSGE-UHFFFAOYSA-N 332.353 1.651 0 1 EDAF CC(C)CNc1c2n(c(=O)n(CCN)c1=O)[C@H](c1ccccc1)CN2 82209555 RUCMNTXNNZYPHH-AWEZNQCLSA-N 343.431 1.052 0 1 EDAF CC(C)(C)OC(=O)N[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587555576 QILFBLUVIQNGNM-VIFPVBQESA-N 332.360 1.818 0 1 EDAF O=C(O)COCc1nc2ccc(I)cc2[nH]1 587563925 ZEQRINLCJGBSHO-UHFFFAOYSA-N 332.097 1.769 0 1 EDAF CC(C)c1cc(C(=O)N2CC[C@@H](C(=O)NCc3cnn(C)c3)C2)n[nH]1 1772573643 CQMZJIILHVIKFH-CYBMUJFWSA-N 344.419 1.045 0 1 EDAF Cn1ccnc1CNC(=O)c1cn(Cc2ccccc2Cl)nn1 11664495 SOAZUGVWMGYVHJ-UHFFFAOYSA-N 330.779 1.643 0 1 EDAF O=c1[nH]n2c(=O)cc(-c3ccc4c(c3)CCO4)[nH]c2c1-c1cccnc1 208553525 UJWQWTPQYXVFQK-UHFFFAOYSA-N 346.346 1.980 0 1 EDAF COc1cccc2c1O[C@H](CNCCCNC1=NCCCN1)CC2 3951845 WBQWCPFFDGOASI-HNNXBMFYSA-N 332.448 1.307 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CC(=O)O 101248681 NNXMMDLIBQXLIJ-NYTXWWLZSA-N 347.367 1.323 0 1 EDAF C[C@H]1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12 28891847 RJSKDSHKOCMDIP-HOCLYGCPSA-N 348.468 1.963 0 1 EDAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1cccc2c1OCCO2 61905529 PXLPAUYYAGDUBM-SFHVURJKSA-N 332.400 1.979 0 3 EDAF CCOC(=O)c1c(C)nsc1NC(=O)[C@@]1(C)CCN1C(=O)CC 61905223 OGQQRSUJWJNOPR-OAHLLOKOSA-N 339.417 1.968 0 3 EDAF Cc1ccc(C(=O)NCCCN2CCOCC2)cc1N1CCCC1=O 20212774 OLDSXEYZPZTVHI-UHFFFAOYSA-N 345.443 1.574 0 3 EDAF CCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@H](c1ccccc1)CN2 82210450 WJBZJLAFRBOHCK-ZDUSSCGKSA-N 328.372 1.393 0 1 EDAF Nc1nc(C2CC2)nc2c1nnn2Cc1cnn(-c2ccccc2)n1 84687195 FEPSZRUGGUYXCP-UHFFFAOYSA-N 333.359 1.310 0 1 EDAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(C(C)=O)CC1 199216953 CWFULJIGPSGVDA-KRWDZBQOSA-N 342.447 1.727 0 3 EDAF COCCN1CC[C@@H]2OC[C@H](C(=O)N(C)Cc3ccccn3)C[C@@H]2C1 96089039 NZTBNFXMPZAXQW-NUJGCVRESA-N 347.459 1.413 0 1 EDAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CC/N=c1/c(N2CCCC2)c(O)c1=O 299872680 GQQWFRBWSMLWST-POSFFTMVSA-N 347.459 1.460 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3ncc(Cl)cc3[nH]2)n(C)c1 586946706 CYBCXBDAYXOXFS-UHFFFAOYSA-N 325.781 1.525 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc(Br)cnc3[nH]2)[C@H]1C(=O)O 587971256 XLOVDXXAWUTBEY-POBXSPIYSA-N 326.106 1.219 0 1 EDAF CCOC(=O)CCc1cc2c(O)nc(O)nc2nc1CC(=O)OCC 587558530 AJOVEUYKIVNACE-UHFFFAOYSA-N 349.343 1.037 0 1 EDAF Cc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1C 586939431 OQGXRFLJJIUWSS-NSHDSACASA-N 333.417 1.953 0 1 EDAF Cc1cc2c(cc1O)[C@](CC(C)C)(c1ncnn1C)N[C@H](C(=O)O)C2 963510450 QOXSPPAIXHTUGL-KBXCAEBGSA-N 344.415 1.718 0 1 EDAF NC(=O)C1CCN(C(=O)[C@H]2CCC(=O)N(CC3CCCCC3)C2)CC1 11933715 FDKRUNLKYYHTJO-INIZCTEOSA-N 349.475 1.529 0 3 EDAF N=C(N)c1ccc(N2CCCN(c3ccc(C(=N)N)cc3)CC2)cc1 7587 INGAEVQROKUCFW-UHFFFAOYSA-N 336.443 1.971 0 1 EDAF CC(=O)N[C@@H]1C(=O)Nc2ccccc2S(=O)(=O)[C@H]1c1ccccc1 85032 XTDCCIMOTNQXOI-HOTGVXAUSA-N 344.392 1.658 0 1 EDAF CCOC(=O)CN1C(=O)c2cccn2S(=O)(=O)c2ccccc21 6385650 MRRSGQVQUITQSW-UHFFFAOYSA-N 334.353 1.248 0 1 EDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@H](NC2CCOCC2)C[C@H]1O 2356288859 LWIKZYBUWAOBGU-WNRNVDISSA-N 347.459 1.023 0 1 EDAF CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 104182594 GBRAYANSGPYTCE-MMQJMDILSA-N 348.374 1.413 0 1 EDAF CO[C@@H]1N[C@H](CCC=CCCCCC(=O)CCCCO)[C@H](O)[C@@H]1O 2356493680 BCADRHSLOIIDGF-OWSLCNJRSA-N 343.464 1.281 0 1 EDAF CO[C@@H]1N=C(CCCCCCCCC(=O)CCCCO)[C@H](O)[C@@H]1O 2356684004 JMFIGACKFZTNPF-BZSNNMDCSA-N 343.464 1.988 0 1 EDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1ccc(N(C)C)cc1 71341381 IGIUNEWJHAMHGJ-QAPCUYQASA-N 331.368 1.857 0 1 EDAF O=c1ccc(N2CCNCC2)nn1CCOc1cccc(Cl)c1 45285440 VWIROOBEVMTLIK-UHFFFAOYSA-N 334.807 1.385 0 1 EDAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(F)C[C@H](O)[C@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O 40395434 PZYUJLLQZMNULQ-AWXMSMSVSA-N 340.435 1.993 0 1 EDAF CCOC(=O)c1c(C)csc1NC(=O)C[C@H]1SC(=N)NC1=O 45288721 WZMHVWNGTNWRCE-SSDOTTSWSA-N 341.414 1.728 0 1 EDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(I)cnc2[nH]1 587236469 WNVCUCNSENIBEV-RQJHMYQMSA-N 342.140 1.412 0 1 EDAF COc1ccc(/C=C/Cc2nc3c(O)nc(N)nc3[nH]2)c(OC)c1 587929311 MQWOGENCXVZOFQ-ONEGZZNKSA-N 327.344 1.914 0 1 EDAF Nc1ncnc2[nH]c(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc12 587164686 VBLJHXPTXWYYLN-UHFFFAOYSA-N 339.334 1.352 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587453028 WQEQYYBILGOCBD-DBYGNECLSA-N 346.335 1.767 0 1 EDAF CN1CCc2c(Br)cccc2[C@]12CCN(CC(=O)O)C2 963288475 BSOJISWIQWNLGO-OAHLLOKOSA-N 339.233 1.923 0 1 EDAF COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(N)=O)cc1 5127283 WWEDTZLDYFGZPN-ZSOIEALJSA-N 340.335 1.680 0 1 EDAF COC(=O)[C@@H]1[C@@H]2OC(C)(C)O[C@H]2CN1C(=O)OCc1ccccc1 5844915 FNQXFHRFMVDNGW-MELADBBJSA-N 335.356 1.701 0 1 EDAF O=C([C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1)N1Cc2ccccc2C1 14949323 VJUQFPMKSWQOBY-GJZGRUSLSA-N 349.381 1.375 0 1 EDAF CC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc2c(c1)OCO2 19898797 UWRTXWUTHVBBAA-TVFCKZIOSA-N 332.352 1.633 0 1 EDAF COc1ccc(CN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc1OC 169291908 MGYAQEPRQTVZOM-BYNPUFPZSA-N 325.408 1.964 0 1 EDAF CCOC(=O)[C@@]1([C@@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@]21 1857536575 XTCJLZLPSSEVIZ-CUDZTTRCSA-N 331.368 1.991 0 1 EDAF CN1CCN(C#N)C[C@@H]1C(=O)Nc1ncc(-c2ccccc2)s1 1857551968 FHSYRRUBKHEBKY-CYBMUJFWSA-N 327.413 1.846 0 1 EDAF CCN(CC)c1ccc(NC(=O)c2c[nH]nc2-n2cnnn2)cc1 1857578302 KRSFVPANSWPOOT-UHFFFAOYSA-N 326.364 1.484 0 1 EDAF Cc1c(C(=O)N2CCCCC2=O)cnn1-c1nc(O)c2c(n1)CCC2 1857588142 HKCYYJKOEWKUMK-UHFFFAOYSA-N 341.371 1.318 0 1 EDAF CCOC(=O)/C(O)=C1\C(=O)N(C)C(=O)[C@@H]1c1ccc(OC)c(OC)c1 102978224 UKOFLSJBIDKEGM-VEOJIXDASA-N 349.339 1.161 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C(N)=O 105526403 KNJVSCVZXDFUKO-XDQVBPFNSA-N 332.356 1.317 0 1 EDAF O[C@@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)[C@@H](O)[C@@H]1O 28468203 YNNCSTZOAWTUPJ-NCXUSEDFSA-N 327.380 1.590 0 1 EDAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCC[C@H]1C(N)=O 2356524123 QYZWTXGXAUWICB-SKDRFNHKSA-N 347.346 1.624 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3F)[C@H]2O)c1 2356600103 AEKFRXNWJXSKNU-HMDCTGQHSA-N 333.363 1.146 0 1 EDAF C[C@@H]1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O 2356616853 INMHMUJJQQJPPB-JDFVRBQBSA-N 346.423 1.552 0 1 EDAF CS(=O)(=O)c1ccc2c(c1)nc1n2[C@H](CNC2CCC2)COC1 2356690761 JFXQWPWWPGELCM-GFCCVEGCSA-N 335.429 1.653 0 1 EDAF CCc1nc(NC[C@@H]2CCCN(C(=O)C3CC3)C2)c2cnn(C)c2n1 72418821 LCYZGNMNJLNKGT-LBPRGKRZSA-N 342.447 1.986 0 1 EDAF Nc1nc(C2CC2)nc2c1nnn2Cc1nc(-c2ccccc2)n[nH]1 84688056 RWJPVFJACRJAFK-UHFFFAOYSA-N 333.359 1.514 0 1 EDAF COc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142936682 KFLOTFVSWTXWOA-CQSZACIVSA-N 344.367 1.269 0 1 EDAF Nc1nc(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cs1 96938685 VENRDHOMCDRNAK-UPONEAKYSA-N 334.323 1.978 0 1 EDAF COc1ccc2c(c1)CN[C@@H]2CS(=O)(=O)NCc1ccccc1 96020224 QWKSVNFYPDEKSS-QGZVFWFLSA-N 332.425 1.959 0 3 EDAF O=C1CN(C(=O)OCc2ccccc2)C[C@@H](O)CN1Cc1ccco1 299851717 IZQNORAZHOIRHT-HNNXBMFYSA-N 344.367 1.622 0 1 EDAF O=C1C[C@H]([C@H](O)COP(=O)(O)O)Oc2c1ccc1c2CCCC1 587530260 FKGONHAMQBDYOT-ZIAGYGMSSA-N 342.284 1.369 0 1 EDAF COC(=O)C(=O)[C@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445223 XTXLUWDHJYMOMP-SEDUGSJDSA-N 330.336 1.724 0 1 EDAF CC(C)(C)OC(=O)N[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587554581 KUOIXZWFLMEQFQ-VIFPVBQESA-N 332.360 1.818 0 1 EDAF COc1cc(Cl)cc(C=O)c1OCc1nc2c(N)ncnc2[nH]1 587066806 HWIGUYPCCNWTBZ-UHFFFAOYSA-N 333.735 1.989 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](O)C(=O)c2ccccc21 587404898 SXKWWWMRCLBEFN-VQIMIIECSA-N 337.331 1.564 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 586930131 MMGPPBLOFMTVOE-UHFFFAOYSA-N 331.353 1.747 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)cc21 5848156 PXZDLINBBKAIPK-JTQLQIEISA-N 333.363 1.657 0 1 EDAF O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 103600486 YIVCKMNYJCEFHY-OZTPJHRESA-N 340.162 1.799 0 1 EDAF NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1 103248247 ZGRBLUMHUGBAIH-UHFFFAOYSA-N 348.409 1.347 0 1 EDAF CC1(C)[C@H](n2cnc3ccccc3c2=O)C(=O)C[C@H]2[C@@H](O)CCCN21 26571340 BGGMJBAZWROVFT-YQQAZPJKSA-N 341.411 1.514 0 1 EDAF O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)CCNC(=O)CN1 26504301 CAMUMOWXAPLSTI-UHFFFAOYSA-N 340.379 1.906 0 1 EDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O 2356665371 DNKGWNLXBRCUCF-DWBZUHSKSA-N 342.432 1.666 0 1 EDAF COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](OC(C)=O)C[C@]1(C)OC2=O 2356717290 NRCQFDXVYVENDF-JDFRZJQESA-N 334.324 1.410 0 1 EDAF CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 45365966 XIXYXWPWPSJXPB-LSDHHAIUSA-N 337.851 1.931 0 1 EDAF CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)n2n1 40913691 WPRFLQNQMSIMJG-UHFFFAOYSA-N 340.343 1.719 0 1 EDAF O=C(Nc1cccn(CC(=O)N2CCCC2)c1=O)c1ccccc1 42919827 SQCLEZAQARBINE-UHFFFAOYSA-N 325.368 1.723 0 1 EDAF O=C1c2ccc(N3CCOCC3)cc2-n2c1nc1ccncc1c2=O 95603471 GFHUIPCGXMYQBX-UHFFFAOYSA-N 334.335 1.162 0 1 EDAF CC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N(C)C[C@@H]1C 95661492 HHVFJAJTLMNRMJ-BLLLJJGKSA-N 333.432 1.700 0 1 EDAF Cn1ccnc1CN1CC[C@H]2CO[C@@H](CNc3ncccn3)[C@@H]2C1 299843601 UUUHBQNFSLTKBI-ZNMIVQPWSA-N 328.420 1.159 0 1 EDAF O=C(Cc1ccsc1)N1C[C@H]2OCCN(c3cnccn3)[C@@H]2C1 299843887 ZGNXNOXZMAHYLE-ZIAGYGMSSA-N 330.413 1.197 0 1 EDAF COC(=O)COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587555660 QWKXLTBNMYUJPG-UHFFFAOYSA-N 327.296 1.655 0 1 EDAF O=C(O)COc1ccccc1OCc1ccc2c(O)nc(O)nc2n1 587556169 UFABTJIOMAVSBX-UHFFFAOYSA-N 343.295 1.478 0 1 EDAF CC(C)(C)OC(=O)N[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587555574 QILFBLUVIQNGNM-SECBINFHSA-N 332.360 1.818 0 1 EDAF CC(C)(C)OC(=O)NC1(c2nc3c[nH]c(=N)[nH]c-3n2)CCC(O)CC1 587236662 CJZVUIDPBRZZQS-UHFFFAOYSA-N 348.407 1.372 0 1 EDAF CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 169688004 KFZJQFDEIOYMBO-ACJPCYBHSA-N 346.412 1.235 0 1 EDAF C[C@H]1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21 1857761283 LKYKTXQIBVXYTH-JTQLQIEISA-N 334.379 1.931 0 1 EDAF O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)NC(=O)c1ccccc1 101852220 RKIYCCULNPLJQW-KBPBESRZSA-N 343.379 1.882 0 1 EDAF COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)cn(C)c2c1 29062170 HUVJENPMKUVFTE-GJZGRUSLSA-N 327.384 1.219 0 1 EDAF CC(C)NC[C@H](O)c1cccc(NS(=O)(=O)C(F)(F)F)c1 28758092 ITPMLASKUXUNRU-NSHDSACASA-N 326.340 1.980 0 1 EDAF COc1ccc2c(=O)c3c(n(C)c2c1OC)O[C@@H](C(C)(C)O)[C@H]3O 2356519934 SRSGLQXGHZXIJZ-DZGCQCFKSA-N 335.356 1.121 0 1 EDAF CC(=O)O[C@@H](C[C@@H](O)C=C[C@@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356536347 JYGJXPNZBNLLFY-KJEVXHAQSA-N 326.345 1.049 0 1 EDAF CC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1 2356656042 OLMHKEURYQJLTO-NCOADZHNSA-N 334.420 1.244 0 1 EDAF O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@H]1Oc1ccccc1 2356828014 IRKOMQCJJDZJBQ-DZVNLGKHSA-N 328.368 1.103 0 1 EDAF CC(=O)SC[C@H](C)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1C(=O)O 28107010 VXPYIJDSVVMEDA-IELRGYKMSA-N 327.402 1.531 0 1 EDAF N=C1N[C@@]2([C@@H]3C[C@H]3C(=O)Nc3ccc(F)cn3)COC[C@H]2CS1 1911577807 BPFYCHBMLLBUKA-DOKDZLDGSA-N 336.392 1.452 0 1 EDAF Cc1cc(=O)n(CCCOCc2ccccc2)c(N2CCNCC2)n1 45254089 NOXGPUCFCIDFLF-UHFFFAOYSA-N 342.443 1.568 0 1 EDAF CCCCOC(=O)COC(=O)CN(C)C(=O)c1csc(CC)n1 82088120 XZDRBDDPTXLACL-UHFFFAOYSA-N 342.417 1.664 0 1 EDAF C[S@@](=O)c1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1 45387554 TUCDXZMQSQQAGQ-QHCPKHFHSA-N 327.361 1.697 0 1 EDAF Cc1nc(-c2nc(N)c3nnn(C[C@@H]4CCCCO4)c3n2)cs1 84688465 QXXVYDZDDGYKQA-VIFPVBQESA-N 331.405 1.805 0 1 EDAF O=C(O)CCNC(=O)c1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1 96086556 ZNHOXFODVISWMP-IYBDPMFKSA-N 342.395 1.929 0 1 EDAF in-vitro Cc1oncc1C(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1 96064698 OIESPLFXDDPHCE-HOTGVXAUSA-N 347.415 1.615 0 1 EDAF O=C(Nc1cnccn1)[C@@H]1C[C@H]2OCC[C@H]2N(c2ncc(F)cn2)C1 96064950 URNVANPMJPJFLS-RAIGVLPGSA-N 344.350 1.028 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(=N)N)cc2[nH]1 587223702 DMSLMFIAZIHSBX-LLVKDONJSA-N 337.383 1.931 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@H](O)[C@H](O)CO)N1 587826998 HTQFKCAMCXWCMG-FPQWWODTSA-N 348.212 1.268 0 1 EDAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(O)nc(N)nc2[nH]1 586964079 UKORIKWOMMVTOG-ZCFIWIBFSA-N 333.377 1.688 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3c(cc2[nH]1)OCCO3 587257107 ZMIYVPGOUBPTPY-SNVBAGLBSA-N 333.388 1.936 0 1 EDAF Oc1nc(O)c2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2n1 587039133 CICMZYPFMZPEDG-NXEZZACHSA-N 329.385 1.710 0 1 EDAF Cc1c(O)ccc2c1[C@]1(CC(=O)CC3(COC3)C1)N[C@H](C(=O)O)C2 963551559 ODPUNFPNPGJPSP-SCLBCKFNSA-N 331.368 1.264 0 1 EDAF COC(=O)[C@H](OC)[C@]1(C)NCCc2cnc3c(OC)cccc3c21 963056148 LCZXLBQRFNAWDF-FUHWJXTLSA-N 330.384 1.792 0 1 EDAF COCCCNC(=O)[C@H]1CC(=O)O[C@@H]1c1ccc(OC)c(OC)c1 5035884 CUBRFBMMKHMWQB-BLLLJJGKSA-N 337.372 1.461 0 3 EDAF CC(C)c1c(Sc2ccccc2)n(OCCCO)c(=O)[nH]c1=O 5963315 CGOGSBFYRYSTQV-UHFFFAOYSA-N 336.413 1.622 0 1 EDAF O=S(=O)(c1ccc(O)nn1)c1ccc(Br)cc1F 11536165 AOSBVSOJGVLBCE-UHFFFAOYSA-N 333.138 1.917 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)[C@@H](O)CCC(=O)O[C@H]1C 2356348763 DXWCPEHGKOCJTG-DEQVHRJGSA-N 326.345 1.049 0 1 EDAF O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCCC1 4479655 FHGVMUUYPOZNRH-ZDUSSCGKSA-N 345.399 1.759 0 3 EDAF CN1C[C@H](N2C(=O)CCC2=O)C[C@@H]1c1nc(-c2cccnc2)no1 2356288270 ZMYAMTIFVXLACN-VXGBXAGGSA-N 327.344 1.026 0 1 EDAF O=C(O)[C@H]1C[C@H]2C[C@H](CN3CC(F)(F)C[C@@H]3C(=O)O)CC[C@H]2CN1 100060779 OXQXJYQSWZFDBB-NZEXEKPDSA-N 346.374 1.260 0 1 EDAF in-vitro COC(=O)CNC(=O)c1cc(-c2ccc(F)cc2F)c(CN)c(C)n1 66128591 XZNIUQDMIJFEES-UHFFFAOYSA-N 349.337 1.697 0 1 EDAF CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)cc21 39005963 BGAFNOWEEIIXLD-SNVBAGLBSA-N 333.363 1.957 0 1 EDAF c1cc(Nc2nc(NC3CCCC3)nc(N3CCNCC3)n2)ccn1 45300011 QQVDBGDYWFLERO-UHFFFAOYSA-N 340.435 1.774 0 1 EDAF CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccnc(F)c2C1=O 95595221 LURVWXSZOYIROY-UHFFFAOYSA-N 332.335 1.947 0 1 EDAF C=CS(=O)(=O)Nc1cccc(Cc2nn(C)c3ncnc(N)c23)c1 147111726 GPYGLBOXZJWRFX-UHFFFAOYSA-N 344.400 1.422 0 1 EDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OCC(=O)O 587556522 VWLJHGBTYUCXTQ-UHFFFAOYSA-N 343.295 1.575 0 1 EDAF NS(=O)(=O)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1 586880506 QWADLMXVRNXDQH-VMPITWQZSA-N 343.364 1.975 0 1 EDAF CN(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 169334019 ZBEFFMWFAKVHCO-UHFFFAOYSA-N 331.767 1.112 0 1 EDAF Cc1cnn(C[C@H]2CN(C=C3NN=C(c4occc4C)O3)CCO2)c1 1857617546 CMNRJMDTLJSAJH-CQSZACIVSA-N 343.387 1.574 0 1 EDAF COC(=O)c1cc(-c2ccc(C)cc2)c2c(=O)[nH]c(=O)n(C)c2n1 6809489 MVZBRDRMPHXAHF-UHFFFAOYSA-N 325.324 1.384 0 1 EDAF CC(C)Nc1nc(-c2cnn(CC(=O)O)c2)cc2ncn(C)c(=O)c12 115621990 OSEPVYQLKVVVDZ-UHFFFAOYSA-N 342.359 1.097 0 1 EDAF C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1 217749006 IZCTVCBOWSLGFL-ZDUSSCGKSA-N 341.364 1.657 0 1 EDAF O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(OCCO)c12 85569507 RLYPSIFJDTVVJO-UHFFFAOYSA-N 330.292 1.948 0 1 EDAF biogenic,in-vitro O=c1cc2c(nn1Cc1ccc(OC(F)(F)F)cc1)CCNCC2 45261522 XPDUNJLKDMJEEY-UHFFFAOYSA-N 339.317 1.878 0 1 EDAF COc1cc(N2CCO[C@H]3[C@@H](Oc4cccnc4)CC[C@@H]32)ncn1 96065876 SFAGDOSADKRTGC-GRDNDAEWSA-N 328.372 1.695 0 1 EDAF N=c1nc2c(cnn2Cc2cc(=O)oc3cc(O)ccc23)c(Cl)[nH]1 473113443 HFGNHQGHSLIGAX-UHFFFAOYSA-N 343.730 1.753 0 1 EDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)Nc1ncccn1 587650637 PLUHPOKOBTULLU-UHFFFAOYSA-N 330.369 1.922 0 1 EDAF N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@@H]1c1ccccc1F 587153747 BUJZOWCGSNVBAE-BDJLRTHQSA-N 346.387 1.691 0 1 EDAF C/C=C\C/C=C\Cc1cc2c(O)nc(O)nc2nc1[C@@H]1O[C@@H]1C(N)=O 587555104 NWAYQXFUINZCJT-DDNGDXAHSA-N 342.355 1.426 0 1 EDAF Cc1c(O)ccc2c1[C@](C)(Cn1ccccc1=O)N[C@H](C(=O)O)C2 963473751 SXCGKSBXKSFDGB-UGSOOPFHSA-N 328.368 1.377 0 1 EDAF C[C@]1(c2cc(N[C@H]3CCOC3)ccc2F)N=C(N)COC[C@@H]1F 169702878 UPNYTQSKKDHJPL-HZUKXOBISA-N 325.359 1.967 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]23)cc1 2356315323 NPBREJGCXNZEGN-ILXRZTDVSA-N 342.399 1.091 0 1 EDAF Cc1cccc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 58650380 ZNNQATJVEJKFID-QJPTWQEYSA-N 328.261 1.102 0 1 EDAF in-vitro C[C@@H]1CCCCN1CCCNC(=O)c1c(O)n2ccccc2nc1=O 102848851 JJNHIYXMFFXNGV-CYBMUJFWSA-N 344.415 1.394 0 3 EDAF O=C(CCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O 26939216 WXWKJTBAXVTBOL-UHFFFAOYSA-N 345.376 1.965 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@H](C(=O)O)[C@@H](C)O)O[C@@H](C(C)(C)O)C3 2356841496 NJJMCYAJKFIKLG-LYRGGWFBSA-N 347.411 1.771 0 1 EDAF Cn1ccnc1CN1CCO[C@H]2[C@H](CNC(=O)c3ccco3)CC[C@H]21 299842567 SLDAZCPWSMHKSS-VBQJREDUSA-N 344.415 1.423 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nnn(C)n2)N1 587760411 PKQWMCRFSQSFSB-KSBSHMNSSA-N 326.173 1.735 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586889056 DVNOOMMTDLOEML-OAHLLOKOSA-N 347.396 1.601 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2nc(Cl)c[nH]c-2n1 587232133 UNQKEAJIWZPUTA-VHSXEESVSA-N 337.811 1.994 0 1 EDAF Cn1c(=O)n(O)c(=O)c2cc(-c3cn(Cc4ccccc4)nn3)ccc21 1772625770 QIEFSXQMCCTQHC-UHFFFAOYSA-N 349.350 1.244 0 1 EDAF COc1n[nH]c2cc(NC(=O)N[C@H]3c4ccccc4C[C@H]3O)ncc12 1772589264 CNMUOOLGZRHHET-HIFRSBDPSA-N 339.355 1.746 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1N(CC2)C(=O)CC12C(=O)CCCC2=O 5512987 XDNXQAMNQIRIBY-SFHVURJKSA-N 343.379 1.842 0 1 EDAF biogenic NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1 169307869 IGQQBIOUVJXKBL-UHFFFAOYSA-N 325.371 1.054 0 1 EDAF N#CN1CCO[C@@H](C(=O)N=c2cc(-c3cccc(Cl)c3)cn[nH]2)C1 1857571026 XVYKBFYMKIHMAH-CQSZACIVSA-N 343.774 1.339 0 1 EDAF O=C1c2c(Br)sc(Br)c2[C@@H](O)[C@H]1O 1658020 GVOBFCMMTILMQG-NQXXGFSBSA-N 327.981 1.864 0 1 EDAF N=C(N)Nc1cccc(C(=O)Nc2ccc(C[C@@H](N)C(=O)O)cc2)c1 29246321 JFBLAETWUGIRPB-CQSZACIVSA-N 341.371 1.199 0 1 EDAF CCCn1c(=O)c2nc([C@H]3CC[C@@H]3C(=O)O)[nH]c2n(CCC)c1=O 29563597 HBYOUOWTIXMALV-UWVGGRQHSA-N 334.376 1.285 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2C[C@@H]1CCOC1 117700572 MBLMPAHYNYQKNU-QMMMGPOBSA-N 339.193 1.481 0 1 EDAF O=S1(=O)CC[C@H](Cc2cc(O)n3nc(-c4ccco4)nc3n2)C1 23144576 YPTPWANUGLDOAK-SECBINFHSA-N 334.357 1.067 0 1 EDAF CO[C@@H]1N=C(CCCCCCCCC(=O)CCCCO)[C@@H](O)[C@@H]1O 2356684007 JMFIGACKFZTNPF-SQNIBIBYSA-N 343.464 1.988 0 1 EDAF CO[C@H](Cc1ccc(O)c2c1[C@H](C[C@H](O)[C@H](C)O)OC2)C(C)(C)O 2356790607 FTRQCIMMGHWQLZ-BLQKSXIESA-N 340.416 1.424 0 1 EDAF CC(C)N1CCC[C@H]1c1nc(C2=C[C](N3CCOCC3)NC=C2)no1 2356852358 WBFLIYZGAKOIEU-HNNXBMFYSA-N 344.439 1.937 0 1 EDAF O=C(O)[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)[C@H](O)C1 72106415 QBMWPPSOFKSHDG-UWWQBHOKSA-N 330.336 1.182 0 1 EDAF Cn1ncc2c(OCc3ccccc3)nc(N3CCOCC3)nc21 89469673 BKCAVWOTAZBIBF-UHFFFAOYSA-N 325.372 1.779 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2C[C@H]1CCCO1 140768223 LPRWBAQTSQZBMK-MRVPVSSYSA-N 339.193 1.624 0 1 EDAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCO)[nH]c2c1 586894819 VVRNQJPSZHIXEN-UHFFFAOYSA-N 347.396 1.907 0 1 EDAF O=S(=O)(NCc1nc2cnncc2[nH]1)c1ccc(F)c(F)c1F 587136255 XWSZNMXPAFCIHQ-UHFFFAOYSA-N 343.290 1.249 0 1 EDAF CC[C@H](CCCO)Sc1cnc2nnc(-n3nc(C)cc3C)nn12 1857564959 KIYKWTVEYYYWCN-GFCCVEGCSA-N 347.448 1.965 0 1 EDAF CC(=O)OCCCOCn1c(Cc2ccccc2)c(C)c(=O)[nH]c1=O 1653642 JHMYDEWEMJEPMV-UHFFFAOYSA-N 346.383 1.363 0 1 EDAF N[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 3802238 PEWGPSLZPXEPGN-VIFPVBQESA-N 331.347 1.711 0 1 EDAF N=c1c(S(=O)(=O)c2ccccc2)c(NCCO)nc2ccccn12 103268198 DOPDTXMPJCSBDX-UHFFFAOYSA-N 344.396 1.051 0 1 EDAF COC(=O)[C@@H]1[C@H](O[P@](=O)(O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100864182 WJTKWTJTOSZMKO-NGFQHRJXSA-N 339.328 1.538 0 1 EDAF CS[C@@]1(Cc2ccccc2)CN(C)[C@@](CO)(SC)C(=O)N1C 2356562061 MHIUKVANXZGZSA-HOTGVXAUSA-N 340.514 1.744 0 1 EDAF CC1(n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)CC1 27621394 DWNXHOXVFYEJBW-UHFFFAOYSA-N 345.374 1.757 0 1 EDAF CN1C2=C[C](S(=O)(=O)O)C=C(C(=O)O)C2=Nc2ccc(N)cc21 2356816824 OLQPIFIMDIOEHN-UHFFFAOYSA-N 334.333 1.119 0 1 EDAF C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 34950430 HKODIGSRFALUTA-VMMLDVGYSA-N 335.400 1.193 0 1 EDAF O=C1NC[C@@H]2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1 43178837 NJLXOYXODZFEFN-MRXNPFEDSA-N 342.420 1.859 0 1 EDAF CN1C(C(=O)Nc2cccnc2)=C(O)c2sccc2S1(=O)=O 40738720 UADPBLSEOJGQAG-UHFFFAOYSA-N 337.382 1.643 0 1 EDAF CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(N)=O)n2n1 40913695 KBPAOHVPWRLSIU-UHFFFAOYSA-N 325.332 1.032 0 1 EDAF CC(=O)n1nc(NC(=O)c2ccccc2)c2c1CN(C(=O)N(C)C)C2 95579570 IIXCZNLCCVPNSB-UHFFFAOYSA-N 341.371 1.793 0 1 EDAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H]2CCC[C@H]1NCC2 473117639 ZVTNTYRRUCVNCR-WCXIOVBPSA-N 330.428 1.665 0 1 EDAF CNC(=O)c1cnc(-c2c(N[C@H]3CC[C@@H](N)CC3)ccnc2O)[nH]1 653726359 CDLHRIRHGHGXDJ-AOOOYVTPSA-N 330.392 1.219 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(Br)cc2[nH]1 587969827 ALRCYDJTOOOLPB-AYMMMOKOSA-N 325.118 1.824 0 1 EDAF OC[C@H](O)[C@@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586889304 KIVYSAKOVJNPFK-IONNQARKSA-N 326.658 1.502 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2cccc(I)c2[nH]1 586887814 GLEVKHXDUMZEJJ-ZCFIWIBFSA-N 346.124 1.546 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4CN[C@@H](C(=O)O)[C@@H]41)[C@@H](C2)C3=O 587442826 YVJWCIXPRDNIGB-LZLNBXQOSA-N 343.379 1.654 0 1 EDAF CCc1cccc2c1[C@@]1(N[C@H](C(=O)O)Cc3c1nn(C)c3C)C(=O)N2 962708751 JXUIAIISNULKIC-UGSOOPFHSA-N 340.383 1.086 0 1 EDAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2cccs2)o1 169321414 CFTNQOYHWQAHMP-UHFFFAOYSA-N 326.270 1.972 0 1 EDAF COC(=O)[C@@H]1[C@@H](O[P@@](=O)(O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 169340855 WJTKWTJTOSZMKO-ATGSNQNLSA-N 339.328 1.538 0 1 EDAF O=c1cc(Cl)[nH]nc1NS(=O)(=O)Cc1ccc(F)c(F)c1 223032549 STIBUZGPEQRBKV-UHFFFAOYSA-N 335.719 1.643 0 1 EDAF COc1c(Br)cc(CC(N)=O)c(O)c1Br 1616681 HYSCKVWJOHVFAE-UHFFFAOYSA-N 338.983 1.954 0 1 EDAF biogenic CS(=O)(=O)c1ccc(O[C@@H]2COCCN(C3CCC3)C2)cc1 2356287170 DLODKJLMQXMVPD-HNNXBMFYSA-N 325.430 1.722 0 1 EDAF O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NC1CCCC1 21529632 NNMFQQJXASNNIW-UHFFFAOYSA-N 329.404 1.378 0 1 EDAF CCCCn1c(=O)c2ccccc2n(CCCN2CCOCC2)c1=O 103171596 CJYZVEVTEUFOMV-UHFFFAOYSA-N 345.443 1.686 0 1 EDAF CCOP(=O)(C[C@@H]1C[C@H](N2C=C[C@@H](N)NC2=O)ON1C)OCC 28708513 UJYXZZQTMDYNSM-SDDRHHMPSA-N 348.340 1.038 0 1 EDAF CNCC[C@@]1(CNC(=N)NC)[C@H]2CC[C@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356600536 OYBFCXHYUVAVBA-MBZVMHRFSA-N 348.491 1.937 0 1 EDAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(NC(C)=O)cc1)N(C)[CH]N2 2356846551 BFRJTLXSWWBDRM-INIZCTEOSA-N 343.407 1.258 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H]1COc3c(O)cccc3[C@@]1(O)C2=O 13404492 ZXZFBFOIMQWFPM-DYVFJYSZSA-N 330.292 1.330 0 1 EDAF biogenic N[C@@H](CC[P@](=O)(O)[C@H](O)c1ccc(C(F)(F)F)o1)C(=O)O 148803604 BPNNIRXHCUJSHD-CDUCUWFYSA-N 331.183 1.362 0 1 EDAF O=C1C=CC(=O)N1CCCC(=O)n1ncc2ccc(Cl)cc2c1=O 587653535 BGSPQOAWKXGQDQ-UHFFFAOYSA-N 345.742 1.395 0 1 EDAF Nc1nc(O)c2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2n1 587175621 VDZVDMYNILDSHG-VIFPVBQESA-N 327.323 1.504 0 1 EDAF COC(=O)[C@@H]1N2CCC(CC2)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437189 FPDHTGBFDOKINQ-XVGQJIODSA-N 343.379 1.449 0 1 EDAF CC1(C)OC[C@H]([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)N1C(=O)O 962917006 YELLSOKFRRSYRO-XQQFMLRXSA-N 338.335 1.581 0 1 EDAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nnn[nH]3)CC[C@H]2CN1 13645804 MBVYDDACFKHYKD-OPDFLTKYSA-N 343.387 1.477 0 1 EDAF COCCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc(C)c(C)cc43)[C@@H]2N1C 13660743 FZMRBPGUUJMYRG-XOKHGSTOSA-N 342.443 1.791 0 3 EDAF CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CO)cc2)cc1 1857561026 CBXZUXHSWMBTBM-UHFFFAOYSA-N 330.369 1.225 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@@H]1O)c1cccs1 2356339954 CRIHULZUOARCGP-DYEKYZERSA-N 338.454 1.458 0 1 EDAF CCOC(=O)[C@H](C)c1nc2cc(N3CCOCC3)c(F)cc2[nH]c1=O 1651698 QIDLEPHVYXVBGA-SNVBAGLBSA-N 349.362 1.565 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2F)[C@H]1O)C1CCCC1 2356287753 PNODSLVOBDKLBN-IXDOHACOSA-N 336.407 1.350 0 1 EDAF CNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NC(C)C 2356647359 JRJXUNMVIFWVSO-HZPDHXFCSA-N 333.432 1.471 0 1 EDAF CC(=O)Nc1ccn(COCCOC(=O)Oc2ccccc2)c(=O)n1 26022771 CRBQHFLSWIREIG-UHFFFAOYSA-N 347.327 1.391 0 1 EDAF COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCO 36384258 GEAKTSMCBYLLTF-WCQYABFASA-N 349.387 1.157 0 3 EDAF CCc1c(Cn2ccnc2-c2ncccc2F)ncn2[nH]c(=O)nc12 199985047 HUNZBVIIMRPQBR-UHFFFAOYSA-N 339.334 1.426 0 1 EDAF O=C1N[C@H](CN2CCCC[C@@H]2C(=O)N2CCCC2)N[C@H]2CCCC[C@H]12 618014361 XGQXIZGUWPEUFL-MWDXBVQZSA-N 348.491 1.068 0 1 EDAF CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cn1 299823099 DHFXSANBZVCUDO-UHFFFAOYSA-N 327.344 1.574 0 1 EDAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(O)nc(O)nc2[nH]1 586962176 BQXKCXLQUYDTMO-LURJTMIESA-N 334.361 1.812 0 1 EDAF Cc1nc(N2CCC(C(=O)N[C@H](C)CO)CC2)nc2ccccc12 12157895 KBAQGEGNWRBYRN-GFCCVEGCSA-N 328.416 1.652 0 1 EDAF COC(=O)CCC(=O)N1CCC[C@@](CO)(Cc2ccccc2F)C1 12209605 VRZPHOVDNGEEIQ-GOSISDBHSA-N 337.391 1.923 0 3 EDAF O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2[C@H]2OCC[C@H]2[C@H]13 13153430 ADBRMMHYTJFVFR-MILZREMQSA-N 339.347 1.517 0 1 EDAF COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)[nH]c(=O)c23)c1 13863054 ICYHWLGVKBLKBO-UHFFFAOYSA-N 329.360 1.487 0 1 EDAF O=c1[nH]c2ccc(N3CCC[C@@H]3CO)nc2nc1Cc1ccccc1 233342 NJIGUCCJQSOWRN-CQSZACIVSA-N 336.395 1.870 0 1 EDAF CN1C(=O)[C@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc21 2356301941 IHFUNXSTKBPAGQ-DZGCQCFKSA-N 330.384 1.438 0 1 EDAF CC=C1C[C@H](C)[C@](C)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 2356352762 AHGMFTIZARTTLV-BVNXPQQUSA-N 349.427 1.440 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 6017846 VMRNCMCYDMPKHE-TYIJSKFUSA-N 341.407 1.093 0 1 EDAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC 101726933 VUPWVWDQVNKQQQ-MNWMYKRDSA-N 331.332 1.802 0 1 EDAF Clc1ccccc1CN(CCn1cncn1)CCn1cncn1 64475202 VTVFUEBFHBNANK-UHFFFAOYSA-N 331.811 1.725 0 1 EDAF CC(C)NC(=O)N[C@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1 3840270 RYLNFRMKAZMICU-JSGCOSHPSA-N 348.378 1.833 0 1 EDAF biogenic CC(C)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@]2(C)[C@@H]13 14676546 CUTBCHZQCWUFIG-VPIMUMRBSA-N 346.379 1.371 0 1 EDAF biogenic NCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081404 HIKSMNJTVFGZCQ-NSHDSACASA-N 349.412 1.757 0 1 EDAF O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95678464 SOYBDXBXTZOLGY-XHSDSOJGSA-N 332.400 1.450 0 1 EDAF CC[C@H](CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95575254 FFRSWFJBGXXDHU-SECBINFHSA-N 327.348 1.454 0 1 EDAF O=C(c1ccsc1)N1C[C@H]2OCCN(CCN3CCCC3)[C@@H]2C1 299841812 QHFJBWHJEGFNFQ-HZPDHXFCSA-N 335.473 1.369 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3ccc(OC)nc3[nH]2)CC1 586955515 QBDDGJYFYFGUIQ-UHFFFAOYSA-N 338.433 1.886 0 1 EDAF Oc1ncnc2[nH]c(-c3cnn4cc(Br)cnc34)nc12 587009198 WTHHHIKAUOJNJL-UHFFFAOYSA-N 332.121 1.531 0 1 EDAF C=C1NC(=O)C([C@@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)=C(C)N1 963609748 OFMBKKANYACSKZ-APBUJDDRSA-N 343.427 1.918 0 1 EDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)C[C@@H]1O 12405896 YYOYZRBZIVNMFY-YNEHKIRRSA-N 333.392 1.212 0 1 EDAF CCN[C@H]1C[C@@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 13600946 QJVMDMFIKVECCV-APPZFPTMSA-N 338.476 1.002 0 1 EDAF O=C(O)/C=C/C=C1\[C@@H](O)C[C@H](O)C12Oc1cccc3cccc(c13)O2 1857600688 GYUMSFUODMAKEE-SDBOVWJISA-N 340.331 2.000 0 1 EDAF NCc1ncc(S(=O)(=O)c2cnc(-c3ccccc3)nc2)s1 1857614056 JKNFHVZODHPFNM-UHFFFAOYSA-N 332.410 1.892 0 1 EDAF COCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(N)c1 1857746776 DQKKOFJPUKSDAK-UHFFFAOYSA-N 327.450 1.938 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356331845 RZKWUOOSGIFSGP-XLWJZTARSA-N 325.405 1.270 0 1 EDAF CC(C)CN1CCN(C(=O)c2cc(=O)c3c(O)cccc3o2)CC1 28639106 MZVZMTFKOUDXOQ-UHFFFAOYSA-N 330.384 1.912 0 1 EDAF O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)NC(=O)c1ccccc1 101852230 RKIYCCULNPLJQW-ZIAGYGMSSA-N 343.379 1.882 0 1 EDAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O)[C@@H](O)[C@@H](C)O 2356511957 ROTIYIHXOAYCEN-RRXXBAPQSA-N 339.476 1.217 0 1 EDAF CNC(=O)[C@@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)N1CCCCC1 2356770414 PGIIURMIJJPNAA-QZTJIDSGSA-N 343.471 1.821 0 1 EDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1cc(OC)cc(OC)c1 71340919 UKZBQKXUINJKEN-MAUKXSAKSA-N 348.351 1.808 0 1 EDAF O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1F 49808021 UJDBHXGAPUFAAM-UHFFFAOYSA-N 343.401 1.362 0 1 EDAF CCCOC[C@H]1CCN(C(=O)c2cnc(-c3cccnc3)[nH]c2=O)C1 91746816 SJRHXKRVHUUGHI-ZDUSSCGKSA-N 342.399 1.721 0 1 EDAF COc1ccc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)c(OC)c1 254133102 TVDFWGUKMIRJAD-IIOAIDBRSA-N 325.408 1.964 0 1 EDAF Cc1csc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)n1 618015208 YZRVGEJAVIVMGU-UHIISALHSA-N 345.428 1.598 0 1 EDAF COC(=O)CC[C@H](N)c1nc2ccc(Br)c(O)c2[nH]1 587258590 OQDYBEBAOPBQLC-ZETCQYMHSA-N 328.166 1.984 0 1 EDAF COc1ccc(C)cc1C(=O)CCc1nc2c(O)nc(O)nc2[nH]1 587786593 ISOISEDRHUCUNK-UHFFFAOYSA-N 328.328 1.897 0 1 EDAF Oc1nc(NCc2ccccc2)c2nc(C[C@H]3COCCO3)nc-2[nH]1 586908393 ALKCWLAOHLOEHZ-LBPRGKRZSA-N 341.371 1.580 0 1 EDAF COC(=O)Cn1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)nn1 587393199 ZOEVJYANLDRWLP-INIZCTEOSA-N 330.344 1.222 0 1 EDAF COC(=O)[C@@H]1C[C@@]2(CCO1)NCCc1ccc(C(=O)N(C)C)cc12 962923749 JTHAZRRVIMOJLQ-MAUKXSAKSA-N 332.400 1.081 0 1 EDAF COC(=O)[C@]1(CC(=O)c2ccccc2O)c2c(cnn2C)CCN1C 963955241 ODPPEOUXOLRIFR-SFHVURJKSA-N 343.383 1.255 0 1 EDAF CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)n2nnnc2N1 13123598 MIPRKFHXYUSKAN-CQSZACIVSA-N 334.343 1.391 0 3 EDAF N[C@H]1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13525430 NHGWAPMGSWUNPS-VIFPVBQESA-N 346.362 1.496 0 1 EDAF Cc1cn(CCCCCCCCCP(=O)(O)O)c(=O)[nH]c1=O 13558074 FEPLBDVPVWJYEX-UHFFFAOYSA-N 332.337 1.753 0 1 EDAF CC1=Nc2nnnn2[C@@H](c2ccncc2)[C@@H]1C(=O)Nc1cccnc1 169687840 QGQAVEGTYWNIPM-KGLIPLIRSA-N 334.343 1.413 0 1 EDAF Cc1cc(=O)n2nc(N(C)CC(=O)NCc3cccs3)sc2n1 6807297 PZGWTMRTFKAZEN-UHFFFAOYSA-N 349.441 1.274 0 1 EDAF COC(=O)[C@H](O)CS[C@H]1CC(=O)CCCCCC[C@@H](C)OC1=O 2356324039 HFADDBYELHNUNP-BNOWGMLFSA-N 346.445 1.867 0 1 EDAF CO[P@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc(CCC(=O)O)c1 113011485 KPAGSGXCBISBER-SFDCACGMSA-N 345.288 1.724 0 1 EDAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CNC[C@@H]1c1cn[nH]c1C2 114840103 WOBJYEYEGSUVEX-IINYFYTJSA-N 338.820 1.323 0 1 EDAF Cc1ccc(N2CC[C@H]3O[C@H](C(=O)N4CCCCO4)CC[C@H]32)nn1 96065380 CJSFROSPFJZXNA-KFWWJZLASA-N 332.404 1.465 0 1 EDAF COc1cc(N2C[C@H]3CN(C(=O)c4cccnc4)C[C@@H]3C2)ncn1 299843856 YOPABBIRTJOPCO-KBPBESRZSA-N 325.372 1.089 0 1 EDAF C[C@]1(O)c2ccc3c(c2C(=O)c2occ([C@@H](O)CCO)c21)CCC3=O 473122339 IXWGQFUDXHHAIA-LIRRHRJNSA-N 342.347 1.625 0 1 EDAF C[C@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)C1=O 653780466 JVURCFMCKMMZQZ-QWHCGFSZSA-N 347.390 1.258 0 1 EDAF O=S(=O)(CCc1nc2c(O)ncnc2[nH]1)c1ccc2c(c1)CCC2 586922793 SRHUSRTWVMRRQX-UHFFFAOYSA-N 344.396 1.564 0 1 EDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587963066 LHQBZYRZLASBHD-MNOVXSKESA-N 335.429 1.971 0 1 EDAF COc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1C 586923748 UEQNOPVHZVCTSW-UHFFFAOYSA-N 334.401 1.728 0 1 EDAF c1cc2c(ncn3nnc(C4CCC(N5CCOCC5)CC4)c23)[nH]1 1772576127 NSBXHTNJXREGCI-UHFFFAOYSA-N 326.404 1.964 0 1 EDAF CN1CCN(c2ncc3ncc(=O)n(Cc4cccs4)c3n2)CC1 4238394 YQXXRWPPMHYBJK-UHFFFAOYSA-N 342.428 1.048 0 1 EDAF Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=O)n2OCCCO)c1 6521934 MRFIBTLKMZCRBX-UHFFFAOYSA-N 336.413 1.424 0 1 EDAF C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCN1 29412807 KRNBQPLZRDWJOU-SNVBAGLBSA-N 342.399 1.415 0 1 EDAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3cc(C(F)(F)F)ccc32)O1 61922615 WPEUPCVORYFZSH-CABNGKKXSA-N 334.290 1.282 0 3 EDAF COc1cc(C)cc([C@@]2(O)OC(=O)c3c(OC)cc(O)cc32)c1O 2356335366 YLHIFGSGYCPHEH-KRWDZBQOSA-N 332.308 1.787 0 1 EDAF N=C(N)Nc1ccc(NC(=O)Nc2ccc(NC(=N)N)cc2)cc1 29133255 DZEVSKSCJANPLP-UHFFFAOYSA-N 326.364 1.941 0 1 EDAF O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@H]1Cc1nc2cnccc2[nH]1 2356652784 PWVOASIWVHOCIR-QWHCGFSZSA-N 342.399 1.850 0 1 EDAF C[C@H]1O[C@@H](COC(=O)c2ccccc2)O[C@@H]1n1cc(F)c(N)nc1=O 28247393 CTICJGZXKHCHST-IUPBHXKESA-N 349.318 1.082 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@@H]2O)cc1 2356722169 ZNWPSIUCTJNQRA-FGTMMUONSA-N 332.444 1.519 0 1 EDAF CN1CCN(C(=O)[C@H]2Cc3c(-c4cccc(F)c4)ccnc3O2)CC1 61926978 OYBGKMGMLRTQKM-QGZVFWFLSA-N 341.386 1.965 0 3 EDAF CS(=O)(=O)c1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1 1911573459 CNYLEDXDISMWSW-UHFFFAOYSA-N 346.372 1.334 0 1 EDAF CCc1ccc(CN2CC[C@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)o1 299842762 XNRLDRJPRPEWCI-XJKSGUPXSA-N 342.461 1.324 0 1 EDAF CCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2S(=O)(=O)c1ccccc1F 299843042 LHCAHNPKCKGPLK-BPLDGKMQSA-N 342.436 1.555 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586888706 XLBOYPXFQOFMIJ-OUAUKWLOSA-N 331.397 1.849 0 1 EDAF Cc1ccc([C@H]2CNN=C2S(=O)(=O)Cc2nnc(N)s2)cc1 1772620946 JCCFIEOLJHEUGG-SNVBAGLBSA-N 337.430 1.044 0 1 EDAF CC1(C)OC(=O)C=C(C[C@H]2NS(=O)(=O)O[C@H]3CCCC[C@H]32)O1 12472731 BVEBOBWBTBRQSZ-TUAOUCFPSA-N 331.390 1.362 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](O)C2=O 14643668 DQZRHRLTSJNVBC-SJORKVTESA-N 332.308 1.792 0 1 EDAF endogenous,in-man CC[C@H](C)[C@H](N)C(=O)NCc1ccc(-c2c[nH]cc(C(=O)O)c2=N)o1 1857570306 OARSSGWWAVGDEQ-XPTSAGLGSA-N 346.387 1.442 0 1 EDAF COCCN1C(=O)C(=O)[C@H](C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 1839573 IMSYJSFGNAVPBT-HUUCEWRRSA-N 335.356 1.008 0 1 EDAF CCn1c(=O)n(CC(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)c2ccccc21 2923240 YBDZYFOOXNJXPY-KBPBESRZSA-N 343.427 1.688 0 3 EDAF CCc1c(Sc2cc(C)cc(C)c2)n(OCCO)c(=O)[nH]c1=O 103186237 CCOSIGQIILBMJN-UHFFFAOYSA-N 336.413 1.288 0 1 EDAF O=C1NC(=O)/C(=C/c2ccc(-c3ccc4c(c3)CNC4=O)s2)N1 117865276 FUYOHNLRYMIVCL-SDQBBNPISA-N 325.349 1.839 0 1 EDAF CCCCSC[C@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O 28472758 LPPXLESBELOVPC-WWGRRREGSA-N 337.493 1.561 0 1 EDAF CCC[S@](=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1 66101824 XZFAELBKNUAGPQ-HXUWFJFHSA-N 336.331 1.306 0 1 EDAF CC[C@H](C)c1nc(OC)c([C@@H](O)c2ccc(O)cc2)n(OC)c1=O 14696025 MWAGOLSZSGXJKX-BONVTDFDSA-N 334.372 1.611 0 1 EDAF biogenic c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2[nH]1 45349796 HWVQDXXMHUAOHV-UHFFFAOYSA-N 325.328 1.585 0 1 EDAF CN(C)CCOC(=O)CNC(=O)c1csc(Nc2ccccc2)n1 82084998 MSNMUPDDEPRCFY-UHFFFAOYSA-N 348.428 1.721 0 1 EDAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@H](C)CN2 82212086 XIDGQOXKCPCTFV-SNVBAGLBSA-N 338.408 1.018 0 1 EDAF O=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(O)(O)C(F)(F)F 49808271 VJNHSLSBNFMMME-UITAMQMPSA-N 349.286 1.672 0 1 EDAF CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95907228 LKTMDJSROCOVAF-XHSDSOJGSA-N 326.437 1.118 0 1 EDAF COc1ccc2c(c1OC)=CN1CCc3cc4c(cc3[C@@H]1C=2)OCO4 31947483 DIKWKTWMLYICAA-INIZCTEOSA-N 337.375 1.564 0 1 EDAF biogenic CCOC(=O)CCOCCCOCCc1nc2c(N)ccnc2[nH]1 587570795 YRAOYFCTLYOGBH-UHFFFAOYSA-N 336.392 1.459 0 1 EDAF Nc1nc(O)c2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2n1 587040932 JSWJMNKKVLBZJU-UWVGGRQHSA-N 328.401 1.587 0 1 EDAF CCOC(=O)CC[C@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559991 SBSQMEKIMXCQFE-VIFPVBQESA-N 349.343 1.426 0 1 EDAF N=c1[nH]c2nc([C@H](N)Cc3ccc(O)c(Cl)c3)nc-2c(Cl)[nH]1 587052488 CECMWZDVSAJZIQ-SSDOTTSWSA-N 339.186 1.972 0 1 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@H]1CCN(C)C(=O)[C@H]1[C@@H](O)O3 14692649 NMSBKDIKDQAURQ-CDFOONMJSA-N 331.324 1.080 0 1 EDAF CC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@@H]1CC=CCCO)C(=O)O 2356340607 TXHIPUZLOILIIU-CFAJVAMVSA-N 339.432 1.916 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356286894 AZPOASJDRNAJFN-HZMVEIRTSA-N 328.416 1.001 0 1 EDAF CC[C@H](C)NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12 6780085 PHQUSLNCEMUUDH-JTQLQIEISA-N 347.444 1.880 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100729927 JLVNEHKORQFVQJ-LXWRTIBQSA-N 343.423 1.317 0 1 EDAF in-man CC(=O)N[C@H](C)c1ccc(CN2CCN(c3ncccn3)CC2)cc1 27999824 LXOTVOIBUHJAQB-OAHLLOKOSA-N 339.443 1.996 0 1 EDAF CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27424144 XDLPWPNVUPKKSN-UHFFFAOYSA-N 331.347 1.582 0 1 EDAF CC=C(C)C(=O)O[C@H]1CCN2CC=C(COC(=O)C(=CC)CO)[C@@H]12 2356556575 GOENJWUGVSLZDQ-HOTGVXAUSA-N 335.400 1.361 0 1 EDAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)[C@@H](O)[C@H]2O)CCC4=O 2356628626 ZINBFGBAIFRYSH-QRQLOZEOSA-N 338.315 1.177 0 1 EDAF Cn1c(CO[C@@H]2CN(C(=O)c3ccno3)C[C@H]2F)nc2ccccc21 2356775392 MJLUYLSUKRGMOK-IAQYHMDHSA-N 344.346 1.941 0 1 EDAF O=C(NC[C@H]1Cc2ccsc2CO1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 71333213 DUVOBMRXSQKSQK-BLUODKFWSA-N 337.397 1.184 0 1 EDAF CN(C)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1 96933958 WJKXDDWCYQOXDU-UHFFFAOYSA-N 342.424 1.976 0 1 EDAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccc(N(C)C)cc3)CO[C@@H]12 25230533 PFRKDGOAMGZRIS-HZMVEIRTSA-N 349.431 1.123 0 1 EDAF biogenic CCCCCCNC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1O 261072600 AIXQKCZCROQOJJ-RDBSUJKOSA-N 325.409 1.076 0 1 EDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(O)nc(O)nc3[nH]1)C2 587247811 ZCURRYOMKIFKSD-INIZCTEOSA-N 327.344 1.116 0 1 EDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587141025 NBMZBXWBOVPVHE-UHFFFAOYSA-N 349.343 1.788 0 1 EDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cnc(Cl)[nH]c-2n1 587231168 MINPRXRCEWEKHI-VHSXEESVSA-N 337.811 1.994 0 1 EDAF C[C@@H](O)CNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772584687 DDVZGQOSERSQJU-JHJVBQTASA-N 328.420 1.850 0 1 EDAF CC(C)OC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 5817418 CCSGGTFSSREGNN-VMUDFCTBSA-N 333.409 1.982 0 1 EDAF C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@@H]23 13130200 BTHCJHQOYFUIMG-XYTBKBERSA-N 337.416 1.273 0 1 EDAF CCCC(=O)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 13633218 QCOXYZFUHMUEIC-WJUUCBRBSA-N 330.377 1.726 0 1 EDAF N#CN1CC[C@H](NS(=O)(=O)N2CCC(c3ccccc3)CC2)C1 1857594087 MJCPNXPIXVSDCM-INIZCTEOSA-N 334.445 1.256 0 1 EDAF COc1ccc(COc2ccc(-c3nnn(CCO)n3)cc2)cc1 13744464 LSPRSFLQIBYIMR-UHFFFAOYSA-N 326.356 1.920 0 1 EDAF NC(=O)c1cc(OCCNC[C@H](O)CCc2ccccc2)ccc1O 27979114 WQGSNBBTFKATIW-OAHLLOKOSA-N 344.411 1.453 0 1 EDAF Cc1cc(=O)n2nc(N[C@@H](C)C(=O)NCc3ccccc3)sc2n1 6807250 AGDUNPFVUQCJEG-NSHDSACASA-N 343.412 1.576 0 1 EDAF N[C@H]1CN(C(=O)c2cc3ccccc3s2)C[C@H]1C(=O)N1CCCC1 28954937 BKWROXBEEWYTNI-KGLIPLIRSA-N 343.452 1.923 0 1 EDAF CCc1cc(C(=O)c2ccccc2)c(NC(=O)CNC(=O)CN)s1 27864837 ABGHPVQHJXONOM-UHFFFAOYSA-N 345.424 1.555 0 1 EDAF Cc1ccc(CNCC2(F)CCN(C(=O)c3cc[nH]n3)CC2)nc1 64540357 SKGYLGFAJJBLNG-UHFFFAOYSA-N 331.395 1.847 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49068381 JYCVGTDZHJZTMG-HNHYXYPQSA-N 329.400 1.879 0 1 EDAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@H](c1ccccc1)N1CCC1=O 49772001 INHKMZCZPKNXJG-YOEHRIQHSA-N 335.367 1.040 0 1 EDAF CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)C[C@@H](CC)N2 82207752 AUGINCWNXKSUQA-CYBMUJFWSA-N 338.452 1.709 0 1 EDAF COCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](C)CN2 82211968 QVBHOAJQMIBEGA-LBPRGKRZSA-N 336.436 1.635 0 1 EDAF C[C@H](O)[C@@]1(C)O[C@@H](O)[C@@]2(C)c3c([nH]cc(-c4ccccc4)c3=O)O[C@@H]21 238757603 HKJGXZQUAMKOKS-MCAIBULOSA-N 343.379 1.549 0 1 EDAF CC(C)c1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95677867 TWVDNKQJDYICCW-YCPHGPKFSA-N 336.436 1.226 0 1 EDAF CO[C@@H]1C(=O)CC[C@]2(O)CS[C@H](CC=C(C)C)[C@](C)(O)[C@@]12O 31164256 MLVINQDIVHYGRR-OWYFMNJBSA-N 330.446 1.049 0 1 EDAF biogenic C[C@H](O)C[C@@H]1C[C@@H]2N3COC[C@H]1[C@@H]3C[C@]21C(=O)Nc2ccccc21 299827853 PYNJMVMYCWTBLH-WZTFBYSRSA-N 328.412 1.714 0 1 EDAF COc1cccc(OC)c1[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1O 473155160 PNISREAOYDYNHM-SJORKVTESA-N 332.308 1.792 0 1 EDAF COC(=O)Cc1ccccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587783165 HBGUICMAWJGZFY-UHFFFAOYSA-N 345.380 1.593 0 1 EDAF Cc1nn(C)c(N)c1[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963240884 ZQCIZEUKFLEEQK-HOCLYGCPSA-N 337.383 1.547 0 1 EDAF Cc1ccc(OCCCON2C(=N)NC(=N)NC23CCOCC3)cc1 1772602114 DSFJRNFBFIQZDN-UHFFFAOYSA-N 347.419 1.567 0 1 EDAF CN(C)CCCOc1ccc2nc3n(c2c1)C[C@H](CN(C)C)CN3 13675180 LPBVSKWLEBIYIY-AWEZNQCLSA-N 331.464 1.970 0 1 EDAF Cc1c([C@@H]2OCC[C@@H]2NCc2cc(-c3cnn(C)c3)no2)cnn1C 1857590851 SDBIYJYRDPRQPC-RDJZCZTQSA-N 342.403 1.737 0 1 EDAF Cc1ccc(CN2C[C@@H]3CN(C(=O)c4ccno4)CCN3C2=O)cc1 2356404676 UKZQWDJNWFOXDC-HNNXBMFYSA-N 340.383 1.745 0 1 EDAF O=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccc(F)cc1 2356412418 PHFHJSRKJNRHAU-IAGOWNOFSA-N 334.391 1.416 0 1 EDAF O[C@@H]1[C@H](NC2CCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cnc2ccccc21 2356441947 JHTXLZDDZDAEOJ-SFFUCWETSA-N 329.400 1.594 0 1 EDAF CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1O 102595359 CJDRUOGAGYHKKD-IJYHTHNNSA-N 326.440 1.555 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3N)nc2n(CCC)c1=O 26019290 DKUGQQPPPJNXNP-UHFFFAOYSA-N 342.403 1.538 0 1 EDAF Cc1nn2cc3c4c(ccc1c42)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3 29133007 IYKCWOIZNVHUMI-GUYCJALGSA-N 340.427 1.728 0 1 EDAF CCCCc1nc2nc(N3CC[C@@H](NC(C)=O)C3)ccc2[nH]c1=O 82231772 RHGVLGMVZKNGAK-GFCCVEGCSA-N 329.404 1.376 0 1 EDAF CCCN(CCN1C=CN(C)/C1=C/N=O)S(=O)(=O)C(F)(F)F 148127546 BQXXEJIGSSGTOJ-KTKRTIGZSA-N 342.343 1.832 0 1 EDAF COCCCNC(=O)[C@@H]1C[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 21161010 ZDILUDXOCRQYNR-ZUEVXXBESA-N 343.427 1.471 0 1 EDAF biogenic COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CNC[C@@H]34)cc2)c1 95797200 FNXSKSRVFULQKU-NLWGTHIKSA-N 338.407 1.621 0 1 EDAF Cc1nc(CO[C@H]2CN(C(=O)c3cccn3C)[C@H]3COC[C@@H]23)cs1 299843219 OMCRKKBWDPSDSA-KBMXLJTQSA-N 347.440 1.846 0 1 EDAF COc1ccc(-c2cnn(C)n2)cc1S(=O)(=O)NC1CCCC1 473115556 UIADDOYRZLBMNL-UHFFFAOYSA-N 336.417 1.712 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586918332 WQWRNWYJHSCJAR-AWEZNQCLSA-N 339.417 1.273 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2NNC(=S)N2)N1 587845360 QKXHDEVNVMXULS-ORCOQGSOSA-N 345.241 1.472 0 1 EDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Cl)nc2[nH]1 586938580 KNFNVTLGXAGFGI-SSDOTTSWSA-N 340.796 1.384 0 1 EDAF C[C@H](Sc1ncccn1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586964238 ZTZBVSSWNYRSBZ-QMMMGPOBSA-N 335.414 1.854 0 1 EDAF CC[C@H](C)[C@H](NC(=O)C[C@@H]1CCC(=O)[C@H]1CC=CCCO)C(=O)O 2356340609 TXHIPUZLOILIIU-WSMBLCCSSA-N 339.432 1.916 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCc2ccccc2C1 4077820 NLXQHXJNOOXSLI-DACLVMHWSA-N 336.391 1.378 0 1 EDAF CC(C)CCNC(=O)CCc1nnc2n(C)c(=O)c3ccccc3n12 6803121 ZWFHNFHWDQAPOC-UHFFFAOYSA-N 341.415 1.676 0 1 EDAF Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C)C=C[C@]3(C3OCCO3)O2)cc1 101800379 OZQGQHHXGDWLDC-FTUNRGFVSA-N 341.363 1.571 0 1 EDAF CN(C)C(=O)c1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 29417340 TXXJZUWLHUOEHJ-ZDRAVBCZSA-N 340.423 1.194 0 1 EDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N(C)C)C3)nc21 29329080 CORIGXWSJBMTLQ-JTQLQIEISA-N 346.362 1.475 0 1 EDAF CCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2O3)cc1 28091165 GZJXQUIAUKSDDS-ZOBORPQBSA-N 331.324 1.456 0 1 EDAF Cn1nccc1-c1cc(NC(=O)c2ccno2)ccc1OCCN 117926020 ZJRLWVGNHAAAMD-UHFFFAOYSA-N 327.344 1.665 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O)Nc1ccccc1 2356504252 IVXTYMKXSCHDNU-YESZJQIVSA-N 342.399 1.121 0 1 EDAF O=C1Nc2cc(C(=O)N3CCCC3)ccc2S[C@H]1N1CCOCC1 33516715 PUVIDMLXSNHAHY-QGZVFWFLSA-N 347.440 1.625 0 1 EDAF CO[C@H]1[C@@H](c2cc3c(cc2CO)OCO3)[C@@H]2C(=C[C@H]1O)CCN2C 15250978 FWGFMRUWDLZDIQ-XFKAJCMBSA-N 333.384 1.011 0 1 EDAF biogenic O=C(NC[C@@H]1N=Cc2cncnc21)[C@@H](c1ccccc1)N1CCC1=O 49772002 INHKMZCZPKNXJG-WMLDXEAASA-N 335.367 1.040 0 1 EDAF Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C)=NC(=O)N=3)cc1F 618011887 FPOGLUKEDOAJQA-UHFFFAOYSA-N 333.344 1.616 0 1 EDAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c2ccco2)C1 299881865 OTWSWXJZAPERMY-MCIONIFRSA-N 338.404 1.176 0 1 EDAF C[C@@H](Oc1nc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1 473134010 ARQUPPGWWWYWOI-NXEZZACHSA-N 343.412 1.995 0 1 EDAF CC(C)CCN1CC[C@@]2(CNS(=O)(=O)c3cccnc3O2)C1 299849859 GCOCYLMWAVPTBP-OAHLLOKOSA-N 325.434 1.243 0 1 EDAF CN1CCN(C[C@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@@H]23)CC1 299843764 XTGKNDUGFSTZCB-MISYRCLQSA-N 347.478 1.910 0 1 EDAF N=c1c(C(N)=O)cc(Cl)cn1Cc1ccc(C(N)=O)c(Cl)c1 653847631 GEAAIQLKZQDRFZ-UHFFFAOYSA-N 339.182 1.520 0 1 EDAF CCOC(=O)Cc1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2c1 586931899 PDFUOESUOZGBJQ-UHFFFAOYSA-N 339.417 1.102 0 1 EDAF C[C@]1(CC(=O)NCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587511777 NMKSGEJRGLMCBH-GOSISDBHSA-N 331.368 1.880 0 1 EDAF Oc1ncnc2[nH]c(C(F)(Br)Br)nc12 587086874 ICBOPMHHXSXHKZ-UHFFFAOYSA-N 325.923 1.928 0 1 EDAF C[C@H]1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C[C@@H](C)O1 13131192 JYJIRPZPQKWYKD-TXEJJXNPSA-N 333.363 1.338 0 3 EDAF Nc1c(C(=O)c2cccc([C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 13683090 NETMPCVQLSKQCS-INIZCTEOSA-N 341.342 1.850 0 1 EDAF COC1=C(OC)/C(=C/Cn2cc(Cc3ccccc3)nn2)OC1=O 169327680 FXTKZRBQVHWKDZ-ZSOIEALJSA-N 327.340 1.814 0 1 EDAF Cc1ncnc2c1c1cc(Cl)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 1857649376 IFPGVWBYGIQGEM-OEYIWLLWSA-N 349.774 1.158 0 1 EDAF NCc1ncc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1O 1857763526 IPXVWCCYIGEWAS-LLVKDONJSA-N 333.319 1.370 0 1 EDAF CCOC(=O)C1=C(N)N=C2NNC(C)=C2[C@@H]1c1ccc(N(C)C)cc1 1857773419 TWYCAFUHSYAQGX-AWEZNQCLSA-N 341.415 1.364 0 1 EDAF O=S(=O)(NCCCN1CCCC1)NCc1ccc(Cl)cc1 13809051 XIVFBKSCKVFFIX-UHFFFAOYSA-N 331.869 1.750 0 1 EDAF C[C@@H]1O[C@@H](n2ccc(=NC(=O)Cc3ccccc3)nc2O)CC[C@H]1O 2356323936 FXMRCYWHRBMORX-DXCKQFNASA-N 343.383 1.317 0 1 EDAF CCCN(CCC)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3 101968124 JBOJOAOXJBHOID-UHFFFAOYSA-N 345.447 1.524 0 1 EDAF O=c1n([C@@H]2CO[C@H](CO)O2)ccc2nc(-c3ccc(F)cc3)cn12 26825606 FDTHTNOYKAFMTF-GJZGRUSLSA-N 331.303 1.166 0 1 EDAF CCOC(=O)NC[C@@H](c1nnn[nH]1)c1c[nH]c2ccc(OC)cc12 27765322 NAIAFQZGTZQKEY-GFCCVEGCSA-N 330.348 1.568 0 1 EDAF O=C1N[C@H](C(=O)N2CCCC2)C[C@H]1CC(=O)N1Cc2ccccc2C1 64564448 ABWHSJNIPGGFMO-HOTGVXAUSA-N 341.411 1.046 0 1 EDAF CN1CC[C@]23c4c5cc6sc(N)nc6c4O[C@@H]2[C@@H](O)CC[C@@H]3[C@H]1C5 36221112 KKRYMNWLKBTOGZ-MJGLANDVSA-N 343.452 1.908 0 1 EDAF CO[C@@H]1C=C2CCN(C)[C@H]2[C@H]2c3cc4c(cc3[C@H](O)O[C@H]12)OCO4 85977009 IUBHYAMIHZYNMV-DUQPFJRNSA-N 331.368 1.548 0 1 EDAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(N)=O 253928493 LYALUJDOJBFGIU-XQQFMLRXSA-N 343.468 1.942 0 3 EDAF Cc1noc(C)c1CN1C[C@@H]2C[C@H](C(=O)NCC3CC3)N(C)[C@H]2C1 299843575 UKGARGSRTIGGHB-UAGQMJEPSA-N 332.448 1.322 0 1 EDAF COc1cc(OC)cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)c1 473154579 ISFBFLSDCSKSES-DLBZAZTESA-N 332.308 1.792 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(N(C)C)cc1)(C(O)O)O2 587387811 SPNZBAZSTOAYNP-LJQANCHMSA-N 342.395 1.815 0 1 EDAF COc1nccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc12 586936495 PMYBTPQPZLOTBH-UHFFFAOYSA-N 335.389 1.648 0 1 EDAF CC(C)c1nn(C)c2c1[C@]1(NCC2)[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42 962912799 PLZICWTZCJTNGH-GCNHGEQISA-N 339.439 1.727 0 1 EDAF O=Cc1cccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c1 1772643656 SJWLRZUTZBATKD-UHFFFAOYSA-N 346.320 1.746 0 1 EDAF CN(C)CCCn1c(N)nc2ccc3c(c21)C[C@H](CN(C)C)CO3 13675187 HTUXJUVSTFSWOD-CYBMUJFWSA-N 331.464 1.683 0 1 EDAF in-vitro COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1 205283862 AQIMRZVVRRUVKP-GFCCVEGCSA-N 344.419 1.322 0 1 EDAF O=C(O)CC[C@H](C[P@](=O)(O)CNCc1ccccc1)C(=O)O 2022558 IXFRJFZORBETIP-GFCCVEGCSA-N 329.289 1.570 0 1 EDAF COCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCCC1)S2 3008031 MSERANXRTOZCOA-KRWDZBQOSA-N 349.456 1.919 0 1 EDAF NC(=O)c1cccc([C@@H]2C[C@H]2C(=O)N2CCN(C3CCC3)CC2)c1 59050727 FKFVDFPNTZKTDS-DLBZAZTESA-N 327.428 1.586 0 1 EDAF O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(F)cc1 26830930 PKKHALFYNPLZAY-UHFFFAOYSA-N 326.397 1.496 0 1 EDAF CC1(C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)C1(C)C)[C@@H]23 2356703691 PMKKUYPOEAYXGL-FHSNZYRGSA-N 337.416 1.273 0 1 EDAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc(O)cc3O[C@@H]1CO2 15258061 BFLVWZBVOBQBNK-SJLPKXTDSA-N 344.319 1.633 0 1 EDAF biogenic c1cc(OC[C@@H]2CN(C3CC3)CCO2)ccc1CN1CCOCC1 40976704 DHRCXTYRHGNDFE-IBGZPJMESA-N 332.444 1.761 0 1 EDAF O=c1ccc(N2CCNCC2)nn1CCOc1ccc(Cl)cc1 45300592 BAIXARSGVJNRBP-UHFFFAOYSA-N 334.807 1.385 0 1 EDAF Nc1ncc(-c2cc(N3C[C@H]4C[C@H]4C3)nc(N3CC4CC3C4)n2)cn1 221244623 MGLHFNAIGIEWPO-OEIYDUSMSA-N 335.415 1.571 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cncc(N)n1)c(=O)n2C1CCCC1 140055348 YMTCQIZKEYSDBK-UHFFFAOYSA-N 337.387 1.836 0 1 EDAF COc1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 141618411 DHLPRWUWXNNMRZ-UDVXPWBQSA-N 340.379 1.831 0 1 EDAF CCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)NC(C)C 95666964 VTNWJIKWMRYGDU-DOTOQJQBSA-N 345.443 1.556 0 1 EDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2NC(C)=O 253861139 ZNYKVSKTBZNVOA-KLHDSHLOSA-N 346.383 1.289 0 1 EDAF [O-][n+]1ccccc1SCc1nc2nc(Br)c[nH]c-2n1 586970092 VFSXPGNQPHWPPI-UHFFFAOYSA-N 338.190 1.993 0 1 EDAF Cc1cc(C)c2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586939898 TYQFRDBSRJGVJX-LLVKDONJSA-N 333.417 1.953 0 1 EDAF COC(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587256133 BIUFFHJAEIHLQO-LLVKDONJSA-N 333.388 1.951 0 1 EDAF COC(=O)c1n[nH]cc1[C@H]1NCCc2cc3cccc(OC)c3nc21 963059357 QWHFBSVJBFGHEO-MRXNPFEDSA-N 338.367 1.988 0 1 EDAF CCOC(=O)[C@H]1CN(C(C)C)C(=O)[C@@]12NCCc1ccc(F)c(C)c12 962373657 IQPXHGYWRITOEH-AUUYWEPGSA-N 348.418 1.905 0 1 EDAF CC[P@@]1(=O)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O 200969139 YDBHENJAGLBQMF-ZAHCLZMSSA-N 336.321 1.673 0 1 EDAF CC[C@H](C)c1c(O)nc(SCC(=O)NC[C@@H]2CCCO2)[nH]c1=O 5129476 BBWYLQMEXSXIOJ-UWVGGRQHSA-N 341.433 1.376 0 1 EDAF CCS(=O)(=O)c1ccc(O)c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 287557 FZJSPCGJXFQMBH-FHYCKABGSA-N 347.392 1.497 0 1 EDAF NCCCN(CCCN)CCc1cn(C(=O)c2ccccc2)cn1 1655827 YDXXNGYHCSSFQE-UHFFFAOYSA-N 329.448 1.114 0 1 EDAF CCCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1 26737676 IPUSMGHNRFCXKP-UHFFFAOYSA-N 330.239 1.537 0 1 EDAF O=C(C=Cc1ccc(O)cc1)N[C@H](Cc1ccc(O)cc1)C(=O)O 2356483479 LEEDEKWKJVUWGA-MRXNPFEDSA-N 327.336 1.923 0 1 EDAF Nn1c(CS(=O)(=O)Cc2ccccc2)nnc1-c1ccccc1 40900060 VGGZEYAQUFWZEO-UHFFFAOYSA-N 328.397 1.774 0 1 EDAF CCNC(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95907527 BNAVMIFMGJWBJF-KKUMJFAQSA-N 341.452 1.053 0 1 EDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3ccco3)c1[nH][n+]2=O 377806650 ZSWHKNIDQHFKQP-UHFFFAOYSA-O 325.304 1.953 0 1 EDAF C[C@@H]1CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O 653717826 GZFXNPKLJSZBIK-GFCCVEGCSA-N 349.818 1.384 0 1 EDAF COC(=O)c1cc([C@@]2(C)NCCc3nc4ccccn4c32)c(N)[nH]1 962990721 TVVNWUWLTKTDQB-QGZVFWFLSA-N 325.372 1.440 0 1 EDAF CN(C)C(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724978 LEJKHLUBUCJAFU-KGLIPLIRSA-N 342.399 1.581 0 1 EDAF O=c1[nH]n2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccccn1 208560950 KBPKAVWNAMXTIY-UHFFFAOYSA-N 344.334 1.921 0 1 EDAF Cc1cn(Cc2cn(-c3ccnc4ccccc34)nn2)c(=O)nc1O 1857593430 PRJIODGRENULFJ-UHFFFAOYSA-N 334.339 1.435 0 1 EDAF O=C(CN1CCCC1)Nc1scnc1C(=O)Nc1nccs1 28123137 HLKRCJRWQUMSDX-UHFFFAOYSA-N 337.430 1.886 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@@H](O)[C@H]21 2356857813 SMXLQFFZIGGYHT-DAASFUJLSA-N 338.444 1.961 0 1 EDAF O=C(O)Cc1ccc2c(c1)C[C@@H](CNS(=O)(=O)c1cccnc1)C2 27330264 RACHNJANFRRGQE-ZDUSSCGKSA-N 346.408 1.402 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)OC[C@H]1COC(c2ccc(O)c(OC)c2)=N1 28019310 ZUSYNLVQDYLJOD-NVBFEUDRSA-N 336.388 1.463 0 1 EDAF COCCCOc1cc2c([nH]c(=O)n2Cc2ccc(C)nc2)c(N)n1 71329930 HNHVJMSTXZRVLD-UHFFFAOYSA-N 343.387 1.474 0 1 EDAF C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1cc[nH]n1 72124572 RIXVEKJKCQNAHN-HNNXBMFYSA-N 337.401 1.176 0 1 EDAF C[C@@](O)(CCO[P@@](=O)(O)OP(=O)(O)O)Cc1ccccc1 40592740 BEHOFABYFLFNCX-LLVKDONJSA-N 340.205 1.597 0 1 EDAF CO[C@H]1CC[C@@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@@H]3C1)OCO5 238759268 YLLIHACLDBWTNX-PSMGESJCSA-N 333.384 1.385 0 1 EDAF CCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95599691 BNAVMIFMGJWBJF-KFWWJZLASA-N 341.452 1.053 0 1 EDAF COc1ccc(OC)c([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c1 473157236 UIBOYPPGTBFRKQ-SJORKVTESA-N 332.308 1.792 0 1 EDAF Cc1cccc(CN2C(=O)CO[C@H]3CN(C4CCOCC4)C[C@@H]32)c1 299841896 BDVJEGJCDIGSQL-ROUUACIJSA-N 330.428 1.586 0 1 EDAF Cc1ccnc(N2CCN(C3([C@H](N)N=O)CCN(C)CC3)CC2)c1 957739228 VJPNCYHXMVBXQA-MRXNPFEDSA-N 332.452 1.028 0 1 EDAF COC(=O)CSC[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963036527 TXFQOHLHXAEERL-GTNSWQLSSA-N 334.441 1.861 0 1 EDAF CC[C@]1(C(=O)OC)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980604 VBIHSXGNGAJGGC-OTYXRUKQSA-N 333.718 1.995 0 1 EDAF O=C(c1cccnc1)N(Cc1nn[nH]n1)c1ccc2c(cnn2O)c1 205563520 GVKKXZXZIKWEIT-UHFFFAOYSA-N 336.315 1.029 0 1 EDAF CCN1CCN(c2ncnc3c2ncn3CCCN2CCCC2)CC1 1857561920 XCAMOKFWEQHZEA-UHFFFAOYSA-N 343.479 1.454 0 1 EDAF CN1CCN(c2nc(NCc3ccccc3)c3c(n2)N(C)NC3)CC1 1857577372 NBWPODUCGLGTGY-UHFFFAOYSA-N 339.447 1.295 0 1 EDAF CNC[C@@H](O)CN1CCc2c(cccc2C(=O)Nc2ccccc2)C1 1857606707 SMMJZPNSQLUMQZ-QGZVFWFLSA-N 339.439 1.877 0 1 EDAF COc1cc([C@@H]2Oc3cc(O)cc(OC)c3C(=O)[C@H]2O)ccc1O 2356425577 OOHNGBDTRILAQG-SJORKVTESA-N 332.308 1.792 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1O 2356293314 GAMPAKKNIRVLHO-WTFGDDLMSA-N 348.321 1.584 0 1 EDAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C3CCC3)CCN21 2356302872 HQCNIXNEDMGYJB-VQTJNVASSA-N 329.488 1.792 0 1 EDAF O=C(NCC(=O)c1cnc2ncccn12)c1cc(Br)c[nH]1 103298114 DTKNGRNXERNVLA-UHFFFAOYSA-N 348.160 1.433 0 1 EDAF CCCN1C[C@@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 103224189 BZWLDSMYMFIKPT-YXJHDRRASA-N 328.416 1.631 0 1 EDAF CN(C(=O)c1ccc(-c2nnn[nH]2)cc1)c1ccc(-c2nnn[nH]2)cc1 27199522 ZMMIBPLEGXBTDB-UHFFFAOYSA-N 347.342 1.323 0 1 EDAF COc1cc2c(cc1C(N)=O)[C@]13C[C@@H](OC)CC=C1CCN3CC2 15203818 PANDVJNMJNDSCF-LIRRHRJNSA-N 328.412 1.986 0 1 EDAF biogenic COC(=O)c1c(O)c2ncsc2n(-c2ccc(OC)cc2)c1=O 35010299 VQORVEYIFVDWPG-UHFFFAOYSA-N 332.337 1.948 0 1 EDAF CNC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2 36520721 YBWLORZYAZYADS-UHFFFAOYSA-N 340.297 1.588 0 1 EDAF O=C1Nc2ccccc2C(=O)N(C2CCCC2)[C@@H]1C(=O)NC1CC1 199248779 UEKMHWGIEUUYOI-OAHLLOKOSA-N 327.384 1.671 0 3 EDAF COC1CCC2(CC1)Cc1ccc(F)cc1[C@@]21N=C(N)N(C)C1=O 141607422 DDKBCFYBMSYXAG-SYGMWZTRSA-N 331.391 1.939 0 1 EDAF Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1 95921107 ZLWWYKPNQBCOKF-INIZCTEOSA-N 345.447 1.709 0 1 EDAF in-vitro CCN(C[C@H]1N[C@H](CO)[C@H]1c1ccccc1)C(=O)c1ccncc1 95895941 NGOYQTUHARRYEH-KURKYZTESA-N 325.412 1.660 0 1 EDAF NC(=O)Nc1sc(-c2ccc(O[C@@H]3CCNC3)cc2)cc1C(N)=O 96933138 GRIIDYGAJBBZJB-LLVKDONJSA-N 346.412 1.745 0 1 EDAF C[C@H]1C[C@H]([C@@H]2CC[C@]34O[C@H](CC[C@@]35C[C@H](C)C(=O)O5)CN24)OC1=O 238777606 GRCVOPKGGZCLPF-WVNUAIGSSA-N 335.400 1.613 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@H](O)[C@@H]1OC(=O)[C@]3(C)[C@@H]4O[C@@H]4C[C@]2(C)[C@@H]13 606574513 ACXQJXRUXSASPM-VVAQWHGUSA-N 346.379 1.787 0 1 EDAF biogenic O[C@H]1CC(CNCc2ccc(F)cc2)(COc2cccnc2)C[C@@H]1O 299843585 UOAPMVUARVXONE-ROUUACIJSA-N 346.402 1.891 0 1 EDAF OC[C@@H](O)[C@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586889295 KIVYSAKOVJNPFK-APPZFPTMSA-N 326.658 1.502 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4CN[C@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587440533 OXDBQTSWQCRGNS-OLKNCHEVSA-N 343.379 1.654 0 1 EDAF CN1C(=O)[C@@H](c2ccc3c(O)nc(O)nc3n2)C(=O)c2ccccc21 587557967 NNUQOTQXEZCNDZ-LBPRGKRZSA-N 336.307 1.379 0 1 EDAF C[C@]1(c2ncc(C(=O)O)s2)N[C@H](C(=O)O)Cc2cccc(F)c21 962901672 KHZIDRZQGAGURW-VFZGTOFNSA-N 336.344 1.843 0 1 EDAF COc1ccc2c(c1OC)[C@@]1(C=C(CO)OCC1=O)N(C)[C@@H](C)C2 962640454 QYPHAFCAQHURLF-VOJFVSQTSA-N 333.384 1.251 0 1 EDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CCCN(C)C)C(=O)C[C@@H]12 1857755287 BRHRXDYYCPEPJZ-CYBMUJFWSA-N 345.399 1.052 0 1 EDAF CC(=O)Nc1ccc2c(c1)nc1n2[C@H](CNC(=O)C2CC2)COC1 2356302111 MDHVUVDICFOJTR-CYBMUJFWSA-N 328.372 1.592 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)c2c(-c3ccccc3)noc2[C@@H](C)O)C1 2356346407 QTFNWVIWQUHGRU-BXUZGUMPSA-N 343.383 1.746 0 1 EDAF CCOc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(N)cc2)c1 29314939 JMXAOAIAKVCRAI-UHFFFAOYSA-N 325.332 1.495 0 1 EDAF NC(=O)[C@H]1CN(c2ccc(C3CCS(=O)CC3)c(F)c2)C(=O)O1 28825355 BHMSJQPFCDTTCI-NYGWOBCZSA-N 340.376 1.262 0 1 EDAF O=C(NCC(=O)N(CCO)C1CCC1)c1cc2cc(Cl)ccc2[nH]1 28330438 VNCRWTXUXQXPBA-UHFFFAOYSA-N 349.818 1.925 0 1 EDAF NS(=O)(=O)c1nn2cc(C34CC5CC(CC(C5)C3)C4)nc2s1 28224138 WVYCPKYGPSGFBK-UHFFFAOYSA-N 338.458 1.906 0 1 EDAF O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 25963231 YFCMCLDTQXKALJ-UHFFFAOYSA-N 327.727 1.805 0 1 EDAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(F)cc1)CCN2 82204744 UECWYLPCZDBFCY-UHFFFAOYSA-N 330.363 1.445 0 1 EDAF CCNC[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95895937 QZAZRWPPKARUII-NLWGTHIKSA-N 339.439 1.589 0 1 EDAF Cc1ccc(C)c(-n2ncc(C(=O)NC[C@H]3COC(C)(C)O3)c2N)c1 299852266 PPGRHQYRZPWTBN-ZDUSSCGKSA-N 344.415 1.953 0 1 EDAF CCOC(=O)c1nc(C)c2c(c1N)C(=O)N(Cc1ccccc1)[C@@H]2O 653754909 LCTZXAKOXJOSTO-MRXNPFEDSA-N 341.367 1.796 0 1 EDAF Cn1c(C(=O)O)cnc1SCC(=O)N1CCc2ccccc2C1 957853817 QGORQCWWQLKVNR-UHFFFAOYSA-N 331.397 1.795 0 1 EDAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](OCC(C)C)CC(=O)N2 1772596740 JRTZWZIJJWQANU-SNVBAGLBSA-N 341.375 1.903 0 1 EDAF C[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O 5958347 YPWSDYAFTGRIML-SNVBAGLBSA-N 348.380 1.796 0 3 EDAF O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1)NC1CCCCC1 12057986 MCHVRJUNVPYNRC-KRWDZBQOSA-N 329.444 1.826 0 3 EDAF O[C@H](Cn1ncc2c(N3CCOCC3)ncnc21)c1ccccc1 13682905 RNYJMLWRQHOOTQ-OAHLLOKOSA-N 325.372 1.397 0 1 EDAF COc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NC[C@H]2O 13807577 ASEYGGGSZBDRTA-GFCCVEGCSA-N 330.344 1.320 0 1 EDAF C[C@@H](c1nc(=O)c(O)c(C(=O)NCc2ccc(F)cc2)[nH]1)N(C)C 14979419 ZLQVRJXQHXDPCO-VIFPVBQESA-N 334.351 1.167 0 1 EDAF CC(=O)N1CCCN(Cc2nc3c4c(cccc4n2)C(=O)N=N3)CC1 169710160 RQNIYFSMYHDXGW-UHFFFAOYSA-N 338.371 1.922 0 1 EDAF CCCNC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2 104056999 PUQVVVLXUHBEAI-OGNFBWPZSA-N 340.423 1.803 0 1 EDAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2n[nH]cc2C[C@]3(O)[C@H]1C5 26994967 VGCJASRZUDMBDW-QTXLCTLRSA-N 325.368 1.034 0 1 EDAF CCOc1cccnc1Nc1ncc(CN2CCNC(=O)C2)s1 23379995 ONSOHLAMBROKFF-UHFFFAOYSA-N 333.417 1.612 0 1 EDAF C[C@@H](C(=O)O)c1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12 26662183 SSDOVUYVSUNZGL-SSDOTTSWSA-N 339.307 1.480 0 1 EDAF CCOC(=O)c1ccc(NC(=O)c2ncn3c2C(=O)N[C@@H](C)C3)cc1 61921852 PJTDWPVVWJHOAB-JTQLQIEISA-N 342.355 1.444 0 3 EDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@](C)(O)CO)CO)C[C@H](O)[C@@]21C 2356539925 GIAJQQXGPSGSCL-KQSKITRTSA-N 336.472 1.884 0 1 EDAF O=c1nc(N2CCOCC2)oc2c(OCc3ccncc3)cccc12 64436686 HUJBUEARKADRJK-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@H](c1cc(O)ccc1O)O2 14436307 XISYFJYTHRPHCY-GJZGRUSLSA-N 334.280 1.195 0 1 EDAF biogenic O[C@@H]1Cc2cc3c(cc2[C@H]2NCc4c(ccc5c4OCO5)[C@H]21)OCO3 14923006 DBJHCHBDQALOAS-JEBQAFNWSA-N 339.347 1.989 0 1 EDAF biogenic CCSC(SCC)[C@H](CC[C@H](O)CNC(C)=O)NC(C)=O 13438936 VVWHAOSEHXIZAR-STQMWFEESA-N 336.523 1.601 0 1 EDAF biogenic CC(=O)O[C@@H]1/C=C/CC[C@H](O)[C@@H](CCC[C@H](C)O)OC(=O)[C@@H]1C 199307497 ONOZVJYZKJMWKR-RJLSGXJCSA-N 328.405 1.728 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 40392612 RISPHGCUOKSMSN-INIZCTEOSA-N 333.388 1.375 0 1 EDAF C[C@H]1Cc2cc3nc(CCCN4CCOCC4)[nH][n+](=O)c3cc2C1 377811484 JQVDHRZKKOHKHV-ZDUSSCGKSA-N 329.424 1.477 0 1 EDAF CC(C)NC(=O)[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H]2OCC[C@H]21 299842333 GDLCKJORPAHYKA-RLFYNMQTSA-N 346.427 1.777 0 1 EDAF CN(C)C(=O)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccc3c(c2)OCO3)C1 299843080 LYBLHTUGYLNNQG-OFQRWUPVSA-N 332.400 1.483 0 1 EDAF COC(=O)CC(=O)c1c(CO)oc2cc(Br)cnc12 587274478 WOCLROSOJUPPOP-UHFFFAOYSA-N 328.118 1.828 0 1 EDAF CC1=C(c2ccc3nc(Cc4cccnc4N)[nH]c3c2)NNC(=O)C1 587253882 NDGGDFHYQQHNAL-UHFFFAOYSA-N 334.383 1.886 0 1 EDAF OC[C@H](O)[C@H](O)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586889303 KIVYSAKOVJNPFK-CBAPKCEASA-N 326.658 1.502 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(F)cnc(Cl)c2[nH]1 587205091 XEYRVHXGRGKAIP-QMMMGPOBSA-N 341.774 1.829 0 1 EDAF CCOC(=O)[C@@H]1[C@H](C)CC(=O)C[C@]12NCCc1nc3ccccn3c12 962985838 HUAWIGABHUCOHE-GFJSAUFNSA-N 341.411 1.854 0 1 EDAF C/C1=C/C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 169644831 VDHBZYVHRJQOLV-SNBGCRMMSA-N 335.400 1.193 0 1 EDAF CS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1 1857594233 KKRXKQRJBWDZAY-FVQBIDKESA-N 333.413 1.095 0 1 EDAF COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1S(C)(=O)=O 27079078 OHOYETVURGRXIL-CABZTGNLSA-N 331.777 1.352 0 1 EDAF O=C(c1ccco1)N1CCN(Cc2nnnn2C2CCCCC2)CC1 20121576 QIUSDTZPWWUYBE-UHFFFAOYSA-N 344.419 1.729 0 3 EDAF CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 27414855 ANYKHKLVLSEXMY-UHFFFAOYSA-N 348.378 1.526 0 1 EDAF CCOC(=O)[C@]1(C)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 61904864 WCIBTQBUZPHFLV-KRWDZBQOSA-N 337.372 1.880 0 3 EDAF COc1ccc(C(=O)NN2C(=O)N[C@]3(CC3(C)C)C2=O)cc1OC 66260244 DSKAVWIXKUPZNL-MRXNPFEDSA-N 333.344 1.069 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3ccnc3C)[C@@H]2O)cc1 2356657747 RTHFINJBVKRKRL-ZKXLYKBJSA-N 345.399 1.016 0 1 EDAF CS(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21 2356871287 XZKLIBPNOFLAOY-IKGGRYGDSA-N 349.500 1.309 0 1 EDAF CCNc1nc(OC)c(C(=O)NC[C@@H]2CCCN2CC)nc1Cl 34778481 LKKUPGOLHLUYNV-JTQLQIEISA-N 341.843 1.785 0 1 EDAF Cn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)cnc2n(C)c1=O 45347321 NASBQNAUHBWIPE-VOTSOKGWSA-N 328.759 1.851 0 1 EDAF Cc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)N3CCNCC3)co2)cc1 82070649 BSJNFYJXTHBTQP-ZDUSSCGKSA-N 342.399 1.200 0 1 EDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCCCOC(C)C)n2)C1 82203487 LVVDMNXGMMOTLL-OAHLLOKOSA-N 335.452 1.727 0 1 EDAF Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O 84731606 OTUXALWAARIWGY-UHFFFAOYSA-N 334.763 1.203 0 1 EDAF Cc1ccc(-n2nc(C(=O)N[C@H]3C[C@@H](C)NC(=O)N3)cc2C)cc1 618014053 AADCMSHWWHBQFQ-IAQYHMDHSA-N 327.388 1.636 0 1 EDAF CCCn1c(=O)n(CC)c2ccc(C(=O)c3cnn(C)c3O)cc21 299868538 RRFAVXHPSIKTLJ-UHFFFAOYSA-N 328.372 1.903 0 1 EDAF CS(=O)(=O)/C=C\c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586925353 HEUWAZSNSXIFLU-FPLPWBNLSA-N 345.384 1.638 0 1 EDAF COc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c(O)c1 587560033 UOFYRKBJMCGISP-UHFFFAOYSA-N 343.295 1.444 0 1 EDAF Cc1ccc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963218667 ISDPQLUGYDZROE-YQQAZPJKSA-N 336.395 1.565 0 1 EDAF CS(=O)(=O)Nc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772590162 WTHBRUCGGBNVFB-UHFFFAOYSA-N 347.400 1.346 0 1 EDAF CCCCn1cc(C(N)=O)c(=O)c2c(F)cc(N3CCOCC3)cc21 1857631384 MKEDQJHGUSPUCV-UHFFFAOYSA-N 347.390 1.876 0 1 EDAF COC(=O)[C@H]1[C@@H](c2ccc(S(C)(=O)=O)cc2)C[C@H]2CC[C@H]1N2C 101281238 HAPMRZPBVFBVGL-MIGQKNRLSA-N 337.441 1.829 0 1 EDAF O=C(O)c1cccc2c1OC(=O)[C@H](C(=O)NCc1ccccc1)C2 28383926 WZIBXROKSZGUOX-AWEZNQCLSA-N 325.320 1.779 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3cccs3)nc2n1 21178505 ZFBLSSXDCWBVSN-UHFFFAOYSA-N 333.373 1.609 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C=O)c3)c(F)c21 26277478 KFVZZHCMPBFYLP-UHFFFAOYSA-N 347.277 1.996 0 1 EDAF C[C@@H]1CC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O 102089840 RALCJARMQRUUHI-GFCCVEGCSA-N 349.818 1.384 0 1 EDAF CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 100784327 JJGYGPZNTOPXGV-XFJQVIQYSA-N 327.380 1.769 0 1 EDAF endogenous,in-vitro CCOC(=O)c1cnc2c(Br)cnn2c1NCCO 26489308 GKTUGRPYWWVIAU-UHFFFAOYSA-N 329.154 1.073 0 1 EDAF COc1ccc(CCNC[C@@H](O)c2ccc(OC)c(O)c2)cc1O 2356769371 CIFHSYDHDAKBKT-MRXNPFEDSA-N 333.384 1.981 0 1 EDAF CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1Cl 39333561 SMSKWQREPCWFLT-UHFFFAOYSA-N 342.735 1.343 0 1 EDAF CCCNC(=O)c1nnc2n1CCN(C(=O)CCc1ccccc1)C2 74376618 NUEAZJRNBSAKPN-UHFFFAOYSA-N 341.415 1.393 0 3 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@@H](O)[C@H](O)[C@@H](/C=C/c3ccccc3)O2)O1 84154378 JKIRIPQYXPLBKK-VSNJVWGFSA-N 330.380 1.841 0 1 EDAF biogenic,in-vitro CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1 84688123 RCRCKEODQLBHAY-UHFFFAOYSA-N 331.357 1.153 0 1 EDAF in-vitro CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)s1 195377185 VPEGOZPEWSTGEE-RQSQLSILSA-N 346.412 1.236 0 1 EDAF CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O 82153188 LZPAEFQRLQMXJF-UHFFFAOYSA-N 337.383 1.669 0 1 EDAF c1nc(NCC2CC2)c2nc(N3CCNCC3)nc(NC3CC3)c2n1 84618463 ZQBBKDYZMHAXHS-UHFFFAOYSA-N 340.435 1.226 0 1 EDAF NC(=O)Cn1cc(-c2ccc3c(O)nc(O)nc3n2)c2ccccc21 587557042 FZKBMVVLDLUHRR-UHFFFAOYSA-N 335.323 1.543 0 1 EDAF Nc1cc(C(=O)O)cc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 587251171 AJDCVWSSGWSMBV-UHFFFAOYSA-N 333.325 1.757 0 1 EDAF COC(=O)c1cc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2cn1 587094044 IUYWZWIMQRHIOT-LURJTMIESA-N 330.266 1.874 0 1 EDAF COc1ccccc1NC(=O)Cc1ccc2c(O)nc(O)nc2n1 587556190 VQSWNSFVKOBVHV-UHFFFAOYSA-N 326.312 1.626 0 1 EDAF CCCN(CCC)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O 5068728 RACOOZMSUCDETA-UHFFFAOYSA-N 337.420 1.188 0 1 EDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21 13325243 CCBNOSMFTUQQLZ-DOMSKWNOSA-N 348.395 1.138 0 1 EDAF biogenic CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CCO)cc2)cc1 1857591036 ZIZIGBUCTVIVFX-UHFFFAOYSA-N 344.396 1.268 0 1 EDAF COc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCCO1 1379745 OZWJXKJMNCNUBK-UKRRQHHQSA-N 347.415 1.987 0 3 EDAF COc1ccc(C2=c3ccccc3=NC(c3cccnc3)=NN2)cc1 103853651 DVIWGCRYTFFCQG-UHFFFAOYSA-N 328.375 1.831 0 3 EDAF Cc1ccc(-c2cn3c(n2)CO[C@H](CNC(=O)CCC(=O)O)C3)cc1 2356302409 USKAADSQKLSSHM-CQSZACIVSA-N 343.383 1.738 0 1 EDAF N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1 28891648 VBZRXOXVUUYQOV-GOSISDBHSA-N 349.438 1.782 0 1 EDAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O)[C@H](O)[C@H](C)O 2356511956 ROTIYIHXOAYCEN-POATZWHWSA-N 339.476 1.217 0 1 EDAF CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O 20279315 MFTHFDKNNLONRG-UHFFFAOYSA-N 336.432 1.257 0 3 EDAF CCN(C)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccccc1 82134243 CQMMUUMIIGKYIU-UHFFFAOYSA-N 341.415 1.784 0 1 EDAF Cc1cccc(NC(=O)COC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C 169300560 UKNWPUNPCQDPRV-FALBREPDSA-N 343.379 1.983 0 1 EDAF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(N)N(C)C1=O 204027489 RSMBFIGTOXVILA-FPCQFERPSA-N 338.411 1.672 0 1 EDAF Nc1ncnn2c([C@H]3CCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12 205817684 ZCKFOTLMGZMGPU-VIFPVBQESA-N 345.353 1.826 0 1 EDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1N2C 2356328778 HMSYCWNYGYVPME-CWQOZTLDSA-N 347.411 1.473 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100054077 JLVNEHKORQFVQJ-NEILBQKWSA-N 343.423 1.317 0 1 EDAF world CCCNC(=O)c1cccnc1N1CCC[C@@H](c2cc(=O)[nH]cn2)C1 103263282 PYMOJSQXIXAAQS-CYBMUJFWSA-N 341.415 1.689 0 1 EDAF NCCCn1cc(C2=C(c3ccncc3)C(=O)NC2=O)c2ccccc21 29124836 LCGYHGVNZOABHL-UHFFFAOYSA-N 346.390 1.952 0 1 EDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@@H](NC2CCCC2)C[C@H]1O 2356470814 KVVODTDSDBMMPK-XLAORIBOSA-N 331.460 1.787 0 1 EDAF CC(C)C(=O)N1C[C@H]2COCCN2C2(CN(CCC(C)(C)C)C2)C1 2356550348 MNCJDUDQKDFQEZ-INIZCTEOSA-N 337.508 1.676 0 1 EDAF CCCNC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C 72111337 LOZCTJFVVWWJQE-WQLSENKSSA-N 333.388 1.881 0 1 EDAF COCCN1C(=O)CC[C@]1(C)c1nnnn1-c1c(C)cccc1C 199214810 MTQXPRHTMWPYSN-QGZVFWFLSA-N 329.404 1.763 0 3 EDAF O[C@@](CNCc1ccccn1)(Cn1cncn1)c1ccc(F)cc1F 40865296 PJVJBTHKMYHOKF-KRWDZBQOSA-N 345.353 1.629 0 1 EDAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2 95661302 NLYXARKQXXDLBF-SJKOYZFVSA-N 333.432 1.605 0 1 EDAF O=C(Nc1cccnc1)[C@H]1C[C@@H]2CCN(c3nncs3)C[C@H]2O1 96042832 GUKLLEHQIDUAHB-CYZMBNFOSA-N 331.401 1.556 0 1 EDAF C[C@]12C[C@]34C[C@H]1[C@H]2C[C@@H]3[C@@]1(C)C[C@H](O)CC(CO)(CO)[C@@H]1[C@H](O)C4 253953126 YPPPTXCDCPVIBS-WLVVQJJVSA-N 336.472 1.552 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCNS(=O)(=O)C1CC1)O2 587410061 PRYMULYHLXEZSN-NSHDSACASA-N 338.429 1.773 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cccc(Br)c2[nH]1 587260208 SYRIRBONEPTMBS-QMMMGPOBSA-N 326.198 1.774 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc1 586950594 JQUFTDBTSTZXGW-UHFFFAOYSA-N 329.385 1.885 0 1 EDAF Cc1ccc2cc(CN[C@H](C)CO)c(N3CCC(O)CC3)nc2c1 12121789 FLQDKOKKVHCBSR-CQSZACIVSA-N 329.444 1.975 0 1 EDAF Cn1c(SCC(N)=O)nnc1-c1cccc(Br)c1 2523950 ZGPOSMWNSGDRCX-UHFFFAOYSA-N 327.207 1.822 0 1 EDAF Cc1cc(=O)n2nc(N[C@H](C)C(=O)NCc3ccccc3)sc2n1 6807251 AGDUNPFVUQCJEG-LLVKDONJSA-N 343.412 1.576 0 1 EDAF COc1ccc2c3ncn(CCN4CCOCC4)c(O)c-3nc2c1 101475014 OWNPSFDXSJFPBT-UHFFFAOYSA-N 328.372 1.583 0 1 EDAF CNc1ccccc1C(=O)N[C@H]1[C@@H](O)C[C@@H]2[C@@H](O)CCCN2C1(C)C 26575045 SCHBXDCDELAHIX-QZWWFDLISA-N 347.459 1.195 0 1 EDAF NC(=O)[C@@H]1CCCN1C(=O)Nc1nnc(CCc2ccccc2)s1 20540338 GFEDCQOZRIMGLN-LBPRGKRZSA-N 345.428 1.805 0 1 EDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC4CCCC4)CCC[C@@H]3[C@H]12 29404241 WCXHUMGNLHVBII-WEVZDULTSA-N 334.416 1.247 0 1 EDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCCC[C@H]4CO)c3c2c1 33993386 HRFKUDXPNDVGAL-NSHDSACASA-N 325.372 1.561 0 1 EDAF CCN(C)C(=O)C1=CN2CCN(Cc3ccccc3C)C(=O)N=C2O1 74380372 BJELEPYZOVUXGP-UHFFFAOYSA-N 342.399 1.939 0 3 EDAF CN1O[C@@](C)(CC(=O)N2CCOCC2)N=C1c1ccccc1Cl 74373300 WDWYWVZVZKPIFN-INIZCTEOSA-N 337.807 1.929 0 3 EDAF CC(=O)Nc1nc2cc(C)c(-c3cncc(S(C)(=O)=O)c3)cn2n1 84711995 HLQGKJCSIVYNHA-UHFFFAOYSA-N 345.384 1.462 0 1 EDAF O=C1OC2(CCCCC2)c2ccn(CCCN3CCOCC3)c(=O)c21 96909308 PJKPTWUTWVCNSE-UHFFFAOYSA-N 346.427 1.900 0 1 EDAF CN[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)n(Cc3ccccc3)c2n1 143223045 NWCKLCDSFCGWDL-NSHDSACASA-N 325.372 1.319 0 1 EDAF OC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CNCCCCN12 95877304 BPXIJHYHDMHCDK-RRFJBIMHSA-N 325.250 1.961 0 1 EDAF CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H]4O[C@@H]4[C@]4(C)C(=O)O[C@@H]([C@H]34)[C@H]3O[C@]213 238752873 CUTBCHZQCWUFIG-CQVRNSAOSA-N 346.379 1.371 0 1 EDAF O=C(NC1CC1)[C@H]1C[C@H]2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]2O1 299843085 MAIQFNDSFCTYTQ-XWIAVFTESA-N 344.411 1.673 0 1 EDAF CCN1C(=S)N2CCC[C@H]2c2c(O)nc(CN3CCOCC3)nc21 473094027 VBGRSGBHLIIGJP-NSHDSACASA-N 349.460 1.276 0 1 EDAF CN1CCN(c2ccc3nc([C@@H]4CSCC(=O)N4)[nH]c3c2)CC1 587043484 RKQUMLNQLVBNNV-AWEZNQCLSA-N 331.445 1.219 0 1 EDAF CS(=O)(=O)NC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604942 AJSBXXZXGUTBPR-KBPBESRZSA-N 349.364 1.272 0 1 EDAF Sc1nnc(SCc2nc3ccc(-n4cnnn4)cc3[nH]2)s1 587026044 UCVQOMQIJGCVDW-UHFFFAOYSA-N 348.442 1.971 0 1 EDAF NCCOCCOCCc1nc2ccnc(Br)c2[nH]1 587246269 OCCHOUAPFZBKNB-UHFFFAOYSA-N 329.198 1.255 0 1 EDAF O=C(O)CNCCNCc1nc2ccc(F)c(Br)c2[nH]1 587228334 BIJPEAPQVOFQCJ-UHFFFAOYSA-N 345.172 1.228 0 1 EDAF NC(=O)c1cccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586930590 STHZWNVIUXLDIF-UHFFFAOYSA-N 330.369 1.117 0 1 EDAF COC(=O)CSC[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036530 TXFQOHLHXAEERL-PIGZYNQJSA-N 334.441 1.861 0 1 EDAF Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)cc2)n(C)c1=O 1857612044 VRRLACXMIMNFLB-UHFFFAOYSA-N 345.790 1.107 0 1 EDAF CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1 6379443 RKWXKADYTDWZIJ-VIFPVBQESA-N 337.430 1.306 0 1 EDAF in-vivo CCOC(=O)NC(=O)C[C@H]1C(=O)N(C)C(=O)c2ccc(Cl)cc21 14258 ZMOSKELPUDVGCL-LLVKDONJSA-N 338.747 1.699 0 1 EDAF COc1ccc(OC)c(N(C)c2ccc3nc(N)nc(N)c3n2)c1 3814938 IAJBBAZZECRIII-UHFFFAOYSA-N 326.360 1.974 0 1 EDAF C[C@@H]1OC[C@@H]2[C@@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H]4C[C@H]2[C@H]1[C@H](O)N34 2356378445 KMTRWCJWJKYMFP-MNOOIPPFSA-N 340.423 1.347 0 1 EDAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2ccncc2)cc1O 103276567 DORWVVXPICZUIT-INIZCTEOSA-N 345.380 1.715 0 1 EDAF CCN1CCN([C@@H](c2cccs2)[C@@H](C)NS(=O)(=O)CC)CC1 22585441 OTDCXZQURPNAGP-UKRRQHHQSA-N 345.534 1.755 0 1 EDAF Cc1cccc(O[C@@H]2COCCN(C(=O)c3cc(C)nn3C)C2)n1 2356761898 LHLLWUXSERGLPV-AWEZNQCLSA-N 330.388 1.352 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C=c3ccc(OC)c(O)c3=CN1CC2 2356871973 YNFKYLRKSQQHTD-MRXNPFEDSA-N 339.391 1.550 0 1 EDAF C[C@@H]1CC(=O)[C@@]2(O)c3c(oc4c(O)cccc4c3=O)C=C[C@@]2(O)C1 14685703 IDVLBDVXPXOLGR-XDHFEDCHSA-N 328.320 1.443 0 1 EDAF biogenic COc1c(F)c[n+](CCC[n+]2cc(F)c(OC)c(F)c2)cc1F 96938852 NOKOCCGVPMMNHT-UHFFFAOYSA-N 332.297 1.926 0 1 EDAF Cc1cnc(N2CC[C@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1 299842940 KOGNICPAENBKGS-QLFBSQMISA-N 334.420 1.016 0 1 EDAF C[C@@H](c1nc2cccc(S(N)(=O)=O)c2[nH]1)n1cc(Cl)cn1 587082328 OMWOEMVXLHVZQW-ZETCQYMHSA-N 325.781 1.670 0 1 EDAF Cc1ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1C 586940288 ZAYCYZDHELRZKC-LLVKDONJSA-N 333.417 1.953 0 1 EDAF NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1 13763485 AVVBEVOPTBPEPY-UHFFFAOYSA-N 340.379 1.807 0 1 EDAF CC(C)Nc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1 58569276 KKMZQQWZVBKDFC-UHFFFAOYSA-N 340.431 1.472 0 1 EDAF CC(=O)Nc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1 28226199 QCIQFAMQZQFVTE-UHFFFAOYSA-N 337.386 1.064 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2cccs2)[C@@H]1O 2356508896 UHZATJXCFWFCOD-YDHLFZDLSA-N 326.462 1.518 0 1 EDAF CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@@H]1CCc1ccccc1 61958835 LSBBKDGOCMHCNZ-OAHLLOKOSA-N 338.429 1.605 0 3 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)c(OC)c21 34094763 TZCNWEUYHMWYJG-SECBINFHSA-N 349.362 1.405 0 1 EDAF C[C@@H](c1ccccc1)N1C(=O)[C@@H]2C/C(=C\N(C)C)C(=O)N2[C@@H]1N(C)C 1911577320 XNLRAYIGWIXVFG-WKSORXPXSA-N 342.443 1.481 0 1 EDAF Cc1ccc(F)cc1OCc1nc(N2CCNCC2)cc(=O)n1C 45300147 DMJRYHSSGOGIRM-UHFFFAOYSA-N 332.379 1.216 0 1 EDAF COCCNC(=O)[C@@H]1C(=O)Nc2ccccc2C(=O)N1C1CCCC1 199248709 RHGBMKXEWUWXBV-OAHLLOKOSA-N 345.399 1.155 0 3 EDAF CC(=O)NCCn1c(CC(C)C)nc2c(NCC3CC3)ncnc21 82185803 RALRASZODDYHIC-UHFFFAOYSA-N 330.436 1.983 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCS[C@H]1C2 299805800 DYVBLFGHVSQOMB-OCCSQVGLSA-N 341.864 1.850 0 1 EDAF CCCNC(=O)c1cnn2c(=O)cc(-c3ccc4nn[nH]c4c3)[nH]c12 653667435 OPMDPKMUWONBQZ-UHFFFAOYSA-N 337.343 1.101 0 1 EDAF CC(=O)Nc1nc(N2CCC[C@H]2C(=O)OC(C)(C)C)c2nc[nH]c2n1 653878873 YWWYCINZPSKWLZ-JTQLQIEISA-N 346.391 1.622 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(C)cc(F)c3[nH]2)CC1 586954506 IZQYOPYYJOOGGK-UHFFFAOYSA-N 326.397 1.654 0 1 EDAF Oc1nncc2nc(-c3nccnc3I)[nH]c12 587186817 VQSFOGWVCKCGQS-UHFFFAOYSA-N 340.084 1.120 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2cncc(Br)c2[nH]1 587260089 QAHWUZZDXMTPDA-ZETCQYMHSA-N 327.186 1.169 0 1 EDAF Oc1nc(O)c2ccc(-c3ccc(N4CCOCC4)nc3)nc2n1 587557462 IIGNPCPQAVXRFK-UHFFFAOYSA-N 325.328 1.335 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN=CNC2=O)N1 587795919 PEJQHZRJXVRSTL-CPFSXVBKSA-N 326.169 1.476 0 1 EDAF CCC1=C(C)N[C@H]2c3nc4nc(O)nc(O)c4cc3CCN2C1=O 587556437 VTTOHNJHKMLEKJ-CYBMUJFWSA-N 327.344 1.107 0 1 EDAF NC[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580936 TXTRNDKTLDHGPR-QAPCUYQASA-N 343.335 1.916 0 1 EDAF COc1ccc(/C=C2\NC(=S)N(CN3CCOCC3)C2=O)cc1 5841030 MRLIMXYBVBQMIY-UVTDQMKNSA-N 333.413 1.043 0 1 EDAF CN1CCC[C@@H](OC(=O)CCCC(=O)O[C@@H]2CCCN(C)C2)C1 4162997 LFJFSARQBHGXIU-HUUCEWRRSA-N 326.437 1.432 0 3 EDAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@@]41C 103015818 DXTOAXQEIBYHNK-DTIHBWIXSA-N 345.395 1.919 0 1 EDAF O=C1NC(=O)[C@@H]2[C@@H]3C=C([C@@](O)(c4ccccc4)c4ccccn4)[C@@H](C3)[C@H]12 58692465 HJKICPDOSDEUDV-QDEDTAMSSA-N 346.386 1.782 0 1 EDAF C[C@@H]1[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O 26399997 OKYXNOPGSPOEQP-YGRLFVJLSA-N 343.355 1.285 0 1 EDAF CCCCC[C@H](O)C=C[C@@H]1O[C@H](O)C[C@H](O)[C@@H]1CC=CCC(=O)O 2356732005 RJHNVFKNIJQTQF-DNCCFGNJSA-N 342.432 1.989 0 1 EDAF N[C@H](C(=O)NC[C@@H](O)CN1CCc2ccccc2C1)c1ccccc1 218910008 IZNUUHDRNKARPZ-MOPGFXCFSA-N 339.439 1.222 0 1 EDAF COc1ccc([C@H](NC(=O)Cc2c(C)noc2C)C2CC(O)C2)cn1 230486127 YIGWZEOCOOJXNW-JRSKDTKFSA-N 345.399 1.866 0 1 EDAF O=C(NCCCCCN=c1[nH]c2ccccc2[n+](=O)[nH]1)C(F)(F)F 377871776 KNSYAHSEOVJQLM-UHFFFAOYSA-O 344.317 1.160 0 1 EDAF Cc1cc(CN2C[C@H]3COC[C@@]3(CNC(=O)c3ccco3)C2)no1 299843311 QKRSULPZTUAJLU-SUMWQHHRSA-N 331.372 1.454 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3c(F)cnc(Br)c3[nH]2)[C@H]1C(=O)O 587970814 NJVYCDISWHWTNR-ZGQXEFDQSA-N 344.096 1.358 0 1 EDAF O=S(=O)(NCc1nc2cnccc2[nH]1)c1ccc(F)c(F)c1F 587135886 RBEPNVYEHXIWCA-UHFFFAOYSA-N 342.302 1.854 0 1 EDAF CCN1CC[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C(=O)OC)C1 587435367 FVCASQGGUPIQRX-BIENJYKASA-N 345.395 1.696 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cc(N)c(N)cc3[nH]2)cc1 586947375 XERBRZOHPDIUTI-UHFFFAOYSA-N 345.428 1.421 0 1 EDAF Nc1nc2c(c(=O)[nH]1)-c1cccc(I)c1CC2 13832434 CQGXONHEBMZKJX-UHFFFAOYSA-N 339.136 1.722 0 1 EDAF CN(C)C(C)(C)c1nc(=O)c(O)c(C(=O)NCc2ccc(F)cc2)[nH]1 13982528 IQEPRBDBRZZHBI-UHFFFAOYSA-N 348.378 1.341 0 1 EDAF CC(=O)O[C@H](C)CCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1O 2356415566 OQYOXNVWVYVMKJ-HPCJDURASA-N 328.405 1.728 0 1 EDAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cc(=O)cc(C)o1 103211378 JKDZLSDCMGLVCI-MRXNPFEDSA-N 347.367 1.919 0 1 EDAF Nc1nc2c(nnn2Cc2ccccc2)c2nc(-c3ccco3)nn12 26571232 HTOCGMLOQABFRG-UHFFFAOYSA-N 332.327 1.760 0 1 EDAF OC[C@H]1O[C@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)C[C@@H]1O 27318486 WYNNHNYVRFWDHN-LOWVWBTDSA-N 338.795 1.690 0 1 EDAF CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN 29047203 QNPLPYOQHFFYGC-HNAYVOBHSA-N 330.428 1.933 0 1 EDAF Cc1c(O)cc(C[C@H](O)C[C@@H](O)CCCCCCCO)oc1=O 2356719039 NAFBSCAXPHZFLQ-UONOGXRCSA-N 328.405 1.641 0 1 EDAF CCO[C@@]1(C)Cc2c(O)c3c(c(O)c2CO1)C(=O)C=C(OC)C3=O 5576159 DNLAWMKLCWNAOU-QGZVFWFLSA-N 334.324 1.833 0 1 EDAF biogenic CCOC(=O)Cn1nc(-n2nc(-c3ccccc3)cc2C)ccc1=O 38342861 ZAMDZBFTTDDXEZ-UHFFFAOYSA-N 338.367 1.968 0 1 EDAF CCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](C)CN2 82211222 JNGAGQORJGTMBD-LLVKDONJSA-N 330.388 1.724 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C(C)=COC2=O 299811527 CRITYIVQSBBCLE-LRDDRELGSA-N 334.324 1.169 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCC1CCCC1 618014727 GUAXKEYKSLFLQA-YEWWUXTCSA-N 344.459 1.891 0 1 EDAF Cc1ncsc1CN1C[C@H]2COC[C@@]2(CNC(=O)c2ccco2)C1 299843757 XPIZNIPUTJVOJO-SUMWQHHRSA-N 347.440 1.923 0 1 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)N1CCC1 299843036 LFGVSQIFUIULLT-ZBFHGGJFSA-N 331.416 1.179 0 1 EDAF N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 136532027 SPPAUICKSNQRNC-LRLHPVAZSA-N 342.439 1.284 0 1 EDAF COc1cc2c3c(c1)O[C@@](C)(c1cnc(C(=O)O)cn1)[C@@H](C2)C3=O 587434743 AJKFXZNSDXEOOX-DYZYQPBXSA-N 326.308 1.846 0 1 EDAF CC(C)(C)OC(=O)N1C[C@H]2c3nc4nc(O)nc(O)c4cc3[C@@H]2C1 587558931 VGRACSUSDHTLGJ-VHSXEESVSA-N 330.344 1.868 0 1 EDAF COCC(=O)Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587563148 NANZHDWGHCDKQK-UHFFFAOYSA-N 327.344 1.380 0 1 EDAF COC(=O)[C@@H](OC)[C@@]1(C)NCCc2cc3cccc(OC)c3nc21 963062029 WCEJFNVOSLZMCC-AEFFLSMTSA-N 330.384 1.792 0 1 EDAF O=C(CNc1ccccc1)NC[C@H](O)CN1CCc2ccccc2C1 1772593393 HXTPDIPRABNALG-IBGZPJMESA-N 339.439 1.634 0 1 EDAF O=C(O)C[C@H](SCC(=O)N[C@@H]1CCCc2ccccc21)C(=O)O 5413184 ICZGBGUUSNTZFF-OLZOCXBDSA-N 337.397 1.841 0 3 EDAF COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)/C=C/[C@@H](C)COC2=O 169358311 DDZJOOVUOBYEKR-WTKWQWNUSA-N 334.368 1.889 0 1 EDAF Cc1c(C(=O)N2CCOCC2)cnn1-c1nc(O)c2ccccc2n1 1857614730 MPWQQVMBALQUJV-UHFFFAOYSA-N 339.355 1.302 0 1 EDAF CCCCNc1nc(N)c2nc(O)n(Cc3ccc(OC)nc3)c2n1 1553702 CZLMIMMJWDOSAG-UHFFFAOYSA-N 343.391 1.778 0 1 EDAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@H]1C(=O)NC1CC1 2356444319 RRYYEDQYRUBIPK-HOCLYGCPSA-N 331.416 1.225 0 1 EDAF CCN1CCN(CCNC(=O)n2c(=O)n(CC)c3ccccc32)CC1 22939294 IQSOHLHKGXVDTJ-UHFFFAOYSA-N 345.447 1.018 0 1 EDAF N=C(N)c1ccc(N2CCN(c3cccc(CC(=O)O)c3)CC2)cc1 29331952 RRBHYZMZVWYVII-UHFFFAOYSA-N 338.411 1.924 0 1 EDAF Cc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1 113660919 QCOIOASJNWMYBJ-KRWDZBQOSA-N 343.362 1.779 0 1 EDAF CC(C)S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccccc1 61904081 HLRSBIZIWWVIFE-INIZCTEOSA-N 338.429 1.075 0 3 EDAF COc1cncc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)n1 115624285 PJLLTHZIKVMWJC-UHFFFAOYSA-N 326.360 1.614 0 1 EDAF CCN(CC)C(=O)C[C@H]1CCNC[C@H]1Cc1cc(CN(C)C)on1 2356849741 PMLPJGKQKXOTNK-HUUCEWRRSA-N 336.480 1.763 0 1 EDAF O=C1CC[C@H](NC2=N[C@H](C3CC3)N=C(c3cccc(Cl)c3)N2)CN1 219560809 ZCFYVQURNAPQPT-DZGCQCFKSA-N 345.834 1.650 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccccc2)c1=O 1911574795 UFOYJMJEYHTFLH-UHFFFAOYSA-N 339.395 1.539 0 1 EDAF CN(C)CC(=O)Nc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 45391356 CWVORNSWNQPHQU-UHFFFAOYSA-N 337.383 1.625 0 1 EDAF CC(C)(C)c1ccc(C(=O)C[C@@H]2CC[C@@H](O)[C@H]3[C@H](O)[C@H](O)CN23)cc1 89455848 PKZGDTMZYSPKOW-CSQLCUNESA-N 347.455 1.486 0 1 EDAF CN(C)C(=O)n1cnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)n1 45210081 UHTDBMSUJGJAMB-UHFFFAOYSA-N 343.796 1.286 0 1 EDAF C[C@@H]1CNC(=O)c2c(C(=O)N3CCN(c4ccccc4)CC3)ncn21 95605673 IUFPNJUERYMAHW-CYBMUJFWSA-N 339.399 1.150 0 3 EDAF CN1CCN(c2nc(/C=C/c3ccc(Cl)cc3)nc(=N)[nH]2)CC1 473153922 DCCFDDHWGZSNCV-QPJJXVBHSA-N 330.823 1.860 0 1 EDAF Nc1cnc(-c2nc3ncc(I)cc3[nH]2)nc1 587252945 UTOZGLYKIZVISD-UHFFFAOYSA-N 338.112 1.602 0 1 EDAF O=C(N[C@H]1Cc2cc3c(O)nc(O)nc3nc21)OCc1ccccc1 587555834 SUGNVGGFWLPALL-LBPRGKRZSA-N 338.323 1.960 0 1 EDAF COc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc1 587558739 CMBDYZNYLRBIBJ-UHFFFAOYSA-N 327.296 1.739 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cn3cccnc3n1)NCC2 962934138 VASAFDBWEUKRMK-LJQANCHMSA-N 335.411 1.840 0 1 EDAF CC(C)[C@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@@H]13 14677139 KDORDIOOUCRJPK-XWHNPZJWSA-N 346.379 1.130 0 1 EDAF biogenic,in-vitro O=c1c2cnc(N3CCOCC3)[nH]c-2cn1Cc1cccc(F)c1 1857585549 HGOJCCGIZPWTCH-UHFFFAOYSA-N 328.347 1.700 0 1 EDAF COCC(=O)N[C@@H](C)c1c(-c2ccc(OC)cc2)noc1C(=O)O 2356412717 YJXJMLBSXLCRAH-VIFPVBQESA-N 334.328 1.872 0 1 EDAF COc1ccc(C(=O)N2CC[C@H](Nc3cccnc3)C2)c(OC)n1 65267742 XQRFMHUINFMIFO-ZDUSSCGKSA-N 328.372 1.820 0 1 EDAF O=C([C@H]1CCc2ccccc2O1)N1CCC[C@@H](c2cc(=O)[nH]cn2)C1 23158540 HCWHQMZLSYDUFM-RHSMWYFYSA-N 339.395 1.870 0 1 EDAF CC(C)CN1CCN2[C@H](C1)CN(Cc1ccccc1)C[C@]2(C)CO 2356438469 HFYVPOSVWVBQOC-WOJBJXKFSA-N 331.504 1.895 0 1 EDAF COc1ccc(CC(=O)N[C@H]2C[C@@H](c3nc(C)no3)N(C)C2)cc1 12530015 ZFRJRAKEUPDMIB-ZFWWWQNUSA-N 330.388 1.491 0 1 EDAF biogenic N[C@H]1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 26154739 RDPARCVSZFSRSF-VIFPVBQESA-N 331.347 1.711 0 1 EDAF CCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@@H](C)[C@]12C 2356643246 LUXCPKCHXRKQAY-FQYDGMCESA-N 334.368 1.815 0 1 EDAF CO[C@@H]1[C@@H](Oc2cc(C)c3nccc(C)c3c2)OC[C@@H](OC)[C@H]1O 14448329 HZFIBZVPZZVOBC-NRSFXHEJSA-N 333.384 1.978 0 1 EDAF biogenic COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(OC)c1O 14436368 OGGVSBOPKJAJQA-IAGOWNOFSA-N 348.307 1.498 0 1 EDAF biogenic NS(=O)(=O)c1ccc(-n2nc(CCO)cc2-c2ccccc2)cc1 95590668 YAWVSOOWMFJKGZ-UHFFFAOYSA-N 343.408 1.722 0 1 EDAF C=CS(=O)(=O)N1CCN(Cc2ccc(Br)cn2)CC1 618020174 AWDNSLVNZRJYNI-UHFFFAOYSA-N 346.250 1.435 0 1 EDAF CC[C@@H](C(=O)N1CCN(c2cccc(F)c2)CC1)N1C(=O)CCC1=O 473130041 IYNFRILSNWNKMQ-HNNXBMFYSA-N 347.390 1.402 0 1 EDAF O=C(NCC(=O)n1ncc2ccc(Cl)cc2c1=O)c1ccco1 587652175 NCWBQFXGCPKKJD-UHFFFAOYSA-N 331.715 1.713 0 1 EDAF COc1cc2c3c(c1)O[C@@H](c1cccc(S(N)(=O)=O)c1)[C@@H](C2)C3=O 587449325 OOWIKSNDMKNFCF-GUYCJALGSA-N 345.376 1.831 0 1 EDAF CCOC(=O)[C@]1(c2cccnc2)NCCc2c1c(C(C)C)nn2C 962922941 SNZSDYNNCYVEQR-GOSISDBHSA-N 328.416 1.891 0 1 EDAF CCCC(=O)N1CCC2(CC1)NC(=O)N(CCc1ccccc1)C2=O 11694113 AGWNUCGWAKOTLI-UHFFFAOYSA-N 343.427 1.942 0 1 EDAF CO[C@H]1C=C[C@]23c4cc5c(cc4[C@H](O)O[C@H]2CN(C)[C@@H]3C1)OCO5 14679283 KLJOYDMUWKSYBP-ZAWNBGFJSA-N 331.368 1.332 0 1 EDAF CC(C)CSC[C@@H]1C[C@H](n2cnc3c(N)nccc32)[C@@H](O)[C@@H]1O 169290147 YWYVJYYRPPJEDC-OBCWZRDOSA-N 336.461 1.686 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@H]4[C@H](C2)N(C)CC[C@]314 169305733 MYEYUQQXUIDIPN-HTPUKPCOSA-N 329.396 1.152 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@@H]1C(=O)NCCc1ccccn1 2356317623 HAWZREWGLQRNPD-SJORKVTESA-N 346.475 1.365 0 1 EDAF CC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1CC=CCCO)C(=O)O 2356340608 TXHIPUZLOILIIU-LOUJCGABSA-N 339.432 1.916 0 1 EDAF CC(=O)O[C@H](CC1CC(=O)N(C)C(=O)C1)[C@H]1C[C@@H](C)C[C@H](C)C1=O 27627498 PHALLFIPAVLMGK-UOVKNHIHSA-N 337.416 1.955 0 1 EDAF CCN1c2ncc(-c3ccc(Cl)cc3)nc2C(N)=NS1(=O)=O 26971350 GVXIMAYNGYMACI-UHFFFAOYSA-N 337.792 1.587 0 1 EDAF CC(=O)N1CCC(NC[C@@H]2COCc3nc4cc(F)ccc4n32)CC1 2356754456 CVLAVHIGDFASDC-OAHLLOKOSA-N 346.406 1.847 0 1 EDAF Oc1cc2c(cc1O)[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1c1cc(O)c(O)cc1-2 14589346 VOTPLSCESBOZLX-LUKYLMHMSA-N 332.308 1.066 0 1 EDAF biogenic C[C@H]1CNc2c(NCC3CC3)c(=O)n(Cc3ccccc3)c(=O)n21 82211570 RBIOYUTXTKMLMI-LBPRGKRZSA-N 326.400 1.867 0 1 EDAF O=C1CN[C@@H](C(=O)NCCCc2ccc(Cl)cc2Cl)CN1 618014148 ISDFDQBDYJZGJT-GFCCVEGCSA-N 330.215 1.130 0 1 EDAF O=C(O)[C@H]1C(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@@H]1C(=O)O 587970923 OPWDZHHBLKPMJO-RYUDHWBXSA-N 330.275 1.387 0 1 EDAF COc1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1 586929486 WFHOFLZOFPQVLE-UHFFFAOYSA-N 332.385 1.787 0 1 EDAF O=C(O)C1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)CO1 587536809 WTFRNUZXAQPDDG-SFHVURJKSA-N 328.320 1.837 0 1 EDAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1cc(F)ccc1O 587367933 BAONBAKKORWQIN-UHFFFAOYSA-N 331.259 1.575 0 1 EDAF C[C@@H](Oc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)O 587554552 JEIRHAYZHQOQQV-MRVPVSSYSA-N 327.296 1.955 0 1 EDAF Cc1cc(=O)n2nc(N[C@@H](CC(N)=O)c3cccc(Cl)c3)[nH]c2n1 1772647186 OKCTTYOOYLCEPF-NSHDSACASA-N 346.778 1.408 0 1 EDAF COc1ccc(OC(F)(F)F)cc1-c1nc(S(C)(=O)=O)n[nH]1 1857751211 JQMGUTJWWICRCY-UHFFFAOYSA-N 337.279 1.782 0 1 EDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NC(=O)COc1ccccc1 2356309607 VKSPWHPCSKNEPM-RAUXBKROSA-N 341.407 1.768 0 1 EDAF O=C1C[C@]23c4ccccc4N4C(=O)C[C@H]5OCC=C6CN1[C@@H]2C[C@@H]6[C@@H]5[C@@H]43 105181247 XFSGWRONALENOC-UAZYRYGASA-N 348.402 1.619 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1CC(c2ccc(OC)c(O)c2)=NO1 28021807 SEJSQMOBZOCMJW-PKWAYOAASA-N 336.388 1.810 0 1 EDAF COc1cccc(N2CCN(CCNC(=O)c3ccco3)CC2)c1 28470863 YXSZIZXTJDCZAN-UHFFFAOYSA-N 329.400 1.840 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C=CC=CCCC[C@@H](C)O 2356715700 PATFNFIUOVGRBQ-KLHDSHLOSA-N 330.421 1.076 0 1 EDAF COc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1 72107871 IMFINUQNBLXFNJ-UHFFFAOYSA-N 348.380 1.993 0 1 EDAF COc1cc(Nc2nc(N)n3ccnc3c2C(N)=O)cc(OC)c1 40934939 DSNBVUZUJZEEOX-UHFFFAOYSA-N 328.332 1.171 0 1 EDAF COc1ccc([C@@]23CCNC2=C2N=c4ccccc4=C2CCN3)c(N)c1 199894328 QJPDJSSDUAUMOX-NRFANRHFSA-N 346.434 1.155 0 3 EDAF C=CS(=O)(=O)N1CCN(C(=O)c2cc(C(CC)CC)no2)CC1 618017716 OKQCMOSKXQHHTH-UHFFFAOYSA-N 341.433 1.809 0 1 EDAF CC1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)[C@@]2(O)C(C)C 263590539 RXQKXQULWYISPB-WLBVRSFFSA-N 339.391 1.954 0 3 EDAF CC(C)Cn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21 299870094 VVLDTYYNTJCATH-UHFFFAOYSA-N 328.372 1.666 0 1 EDAF Cc1ncc(-n2c(O)cc(CC(=O)O)c2O)nc1Br 587941007 QZZXRKLRVLOMJG-UHFFFAOYSA-N 328.122 1.377 0 1 EDAF OC1(c2nc3cc(I)cnc3[nH]2)CCOCC1 586913494 LWJIINBMVQBMSB-UHFFFAOYSA-N 345.140 1.561 0 1 EDAF COc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc(OC)c1O 587785413 LNAZVYJHMRYRMM-UHFFFAOYSA-N 349.368 1.600 0 1 EDAF Oc1cc(O)nc(SCc2nc3cnc(C(F)(F)F)[nH]c-3n2)n1 586967287 WLXANYHFLAIHQE-UHFFFAOYSA-N 344.278 1.817 0 1 EDAF Cc1ccnc2c1CCN[C@@]2(c1cccc(Br)c1)C(O)O 963064639 BLMMAQIATJSSQQ-MRXNPFEDSA-N 349.228 1.853 0 1 EDAF C[C@]1(CC(=O)NCC(=O)O)NCCc2c(Cl)cc(Cl)cc21 963105453 JQAWTFYGOAXORG-CQSZACIVSA-N 331.199 1.945 0 1 EDAF CCNC(=S)Nc1cc(-n2cnc(Br)c2)ncn1 1772634363 SILWMLQGICAVAM-UHFFFAOYSA-N 327.211 1.731 0 1 EDAF CCOC(=O)CN1C(=O)N[C@H](Cc2cccc(C(F)(F)F)c2)C1=O 1854176 JVFDGCGDQFBEBJ-LLVKDONJSA-N 344.289 1.731 0 1 EDAF CN1c2ccccc2C(=O)[C@H](C(=O)Nc2ccc(F)cc2)S1(=O)=O 6120680 XTYCRMWFUXIAMR-OAHLLOKOSA-N 348.355 1.795 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3cccc(C(N)=O)c3[nH]2)cc1 8567270 OMRIJWNIHIDSSM-UHFFFAOYSA-N 345.380 1.644 0 1 EDAF O=c1c2ncn(COCCO)c2nc2[nH]c(-c3cccs3)cn12 101863125 GXPUIFOARQYCTH-UHFFFAOYSA-N 331.357 1.067 0 1 EDAF CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CC(=O)N2CCc1cc2c(cc13)OCO2 2356669830 OJIWFJDWAOXBJE-XCRHUMRWSA-N 329.352 1.105 0 1 EDAF CNC(=N)N[C@@H]1CC[C@@]2(C)CC[C@H]3CC4=C(C(=O)O)[C@@H](O)C[C@]42[C@]31C 2356776935 KSOKYJRUWNWNAW-YEDYPZIGSA-N 347.459 1.851 0 1 EDAF COc1cc2c(cc1O)CCN1C=c3c(OC)c(OC)ccc3=C[C]21 2356811264 XXGZQSYRHXUIMO-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF CC(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95907235 LKTMDJSROCOVAF-PMPSAXMXSA-N 326.437 1.118 0 1 EDAF Cn1c(=O)c2c(nc3n2CCCN3CCC2=CCCCC2)n(C)c1=O 95576584 SWNYYOGHDZUOLU-UHFFFAOYSA-N 343.431 1.534 0 1 EDAF CC(C)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1C(=O)[C@]2(C)O 263590498 NECFHHCSCRZFGN-WLBVRSFFSA-N 339.391 1.954 0 3 EDAF CNc1ccc(C[C@H]2CCCN(C(=O)c3cncnc3C)C2)nn1 299850826 NCBSZGBAAYZPOT-CYBMUJFWSA-N 326.404 1.712 0 1 EDAF Cc1cccc(CN2C(=O)CC[C@@H]3[C@@H]2CCN3Cc2nccn2C)n1 299842369 NTOQAGYZKBZFHH-SJORKVTESA-N 339.443 1.889 0 1 EDAF CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCCCc3ccccc3)[C@H]2O1 2178319866 FESZOIPJVRILOZ-NQNKBUKLSA-N 338.400 1.234 0 1 EDAF Nc1ccc(C(=O)CCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 587252066 UUCYJJSGAJHJME-UHFFFAOYSA-N 344.396 1.608 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(C(=O)O)c2[nH]1 587205035 WUBCZGMDIIXWFJ-NSHDSACASA-N 332.360 1.340 0 1 EDAF CCOc1n[nH]c(-c2nc3c(O)nc(O)nc3[nH]2)c1Br 586980202 RGEQDMJLXHKBAW-UHFFFAOYSA-N 341.125 1.315 0 1 EDAF Nc1nc(O)c2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2n1 587076074 IBPWFJASOHDGEC-SECBINFHSA-N 330.735 1.911 0 1 EDAF O=C(O)c1cc2c(nc1O)CCC[C@@]21NCCc2ccc(O)cc21 963352135 JMLBQBUPZIXIGJ-SFHVURJKSA-N 326.352 1.917 0 1 EDAF COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cn1 963550063 KBHOYKGDXFSTCT-KBXCAEBGSA-N 328.368 1.967 0 1 EDAF CCCCNC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1C 169322853 YBCSKBHMZIPJMP-UHFFFAOYSA-N 327.406 1.741 0 1 EDAF CCOC(=O)C1=NO[C@](C(=O)Nc2nccs2)(C(=O)C2CC2)C1 203474068 CMIGRIUUVWPICH-AWEZNQCLSA-N 337.357 1.139 0 3 EDAF CC(C)(C)NC(=O)CSc1nc(=O)cc(O)n1-c1ccccc1 103901212 ZXZSDTLHGKGNOM-UHFFFAOYSA-N 333.413 1.945 0 3 EDAF O=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)Nc1ccccc1Cl 29398911 PSDYSJQVWDNIAP-QMMMGPOBSA-N 338.669 1.800 0 1 EDAF Cc1cccnc1CNC(=O)c1cc(-c2nccs2)nc(N)n1 62260193 ZIBFIKFAZLBDKX-UHFFFAOYSA-N 326.385 1.816 0 1 EDAF Cc1n[nH]c(N)c1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1 114398055 VBUGCZILHWRGPF-UHFFFAOYSA-N 327.366 1.364 0 1 EDAF CC[C@@]1(O)C=C(C(=O)N2Cc3cc4ccccc4nc3C2)COC1=O 26662111 WXJPFSZAAMOMCQ-LJQANCHMSA-N 338.363 1.701 0 1 EDAF Cc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 33997720 KHFPHQJDPNKPJV-OBKDMQGPSA-N 344.407 1.101 0 1 EDAF Cc1cc(=O)oc2ccc(OC[C@H](O)CN3CCN(C)CC3)cc12 40917323 JMRAPBADTYAOKS-CQSZACIVSA-N 332.400 1.089 0 1 EDAF C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@]3(O4)[C@@H]12 195456570 RQULTYIEQUNDLH-GCOOIUTCSA-N 343.335 1.165 0 1 EDAF CCC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)NC(C)C 95796707 VTNWJIKWMRYGDU-NVXWUHKLSA-N 345.443 1.556 0 1 EDAF CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1CNC(=O)C1CC1 95668584 AOGPIYIXWOPGNZ-GVDBMIGSSA-N 345.443 1.461 0 1 EDAF CCNC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)OC)ccn2)cn1 299830808 PFEBZZSWMOFVHT-UHFFFAOYSA-N 343.343 1.657 0 1 EDAF Oc1nncc2nc(-c3nc(Cl)cnc3Br)[nH]c12 587005595 MFTHOKQFHLHXIB-UHFFFAOYSA-N 327.529 1.931 0 1 EDAF O=S(=O)(c1ncccc1-c1nc2cnncc2[nH]1)C(F)(F)F 587127405 SPSDIAJJPXZIBK-UHFFFAOYSA-N 329.263 1.708 0 1 EDAF COC(=O)c1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cn1 587256067 AYYKHQJHQHJNND-SECBINFHSA-N 334.376 1.346 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1 587970373 GESIUPOVGKCARH-AYMMMOKOSA-N 330.218 1.960 0 1 EDAF CNc1ncnc(Cl)c1[C@@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552361 PTWRSENDXQSHNW-GXFFZTMASA-N 348.790 1.874 0 1 EDAF COCCN1CCN([C@H](CN2CCOCC2)c2ccccc2)CC1 198332787 OBXJCQAKMKHNMU-LJQANCHMSA-N 333.476 1.324 0 1 EDAF O=c1c2c(nc(O)n1O)S[C@@H]1CN(Cc3ccccc3)CC[C@H]21 1857536962 YWQBEMXVRQTNOY-NWDGAFQWSA-N 331.397 1.650 0 1 EDAF Cc1ccccc1CN1CCN(c2cnnc(O)c2Cl)CC1=O 1857600086 HUIUBDVOLODTJI-UHFFFAOYSA-N 332.791 1.993 0 1 EDAF Cn1nccc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1 182242 BSBRCTTYDQPOOJ-UHFFFAOYSA-N 325.328 1.625 0 3 EDAF Cc1ccc2c(c1)N(CCC(=O)NC[C@H]1CCCO1)C(=O)[C@@H](C)O2 423218 VJMZQLGOFMMVKW-ZIAGYGMSSA-N 332.400 1.794 0 1 EDAF CC1CCN(C(=O)CSC2=NN3CCCC(=O)N=C3S2)CC1 3009752 HOHYOGVTACQCSA-UHFFFAOYSA-N 340.474 1.974 0 1 EDAF C[C@]12C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@@H]3[C@@H]1C(=O)NC1CC1)O2 100448150 HXKGNBCWSGTZND-GIYDNNGJSA-N 338.407 1.637 0 1 EDAF CC(=O)Nc1ccc(S(=O)(=O)N2[C@H]3COC(C)(C)OC[C@@H]32)cc1 26820087 IYSIMYDDLYOVGU-KBPBESRZSA-N 340.401 1.169 0 1 EDAF CC(C)(C)[S@](=O)N1Cc2cc(CO)cc(CCO)c2[C@@H]1CCO 61943251 UBLYXXDUJHCULU-NPMXOYFQSA-N 341.473 1.415 0 3 EDAF CC(=O)NCCNC(=O)[C@@]1(C)Cc2c(-c3ccccc3)ccnc2O1 61904348 FDNOLWDOPPKLHF-LJQANCHMSA-N 339.395 1.695 0 3 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@@H]1O 2356309052 VGDLKADQBAFTMV-ONIAQPFYSA-N 346.814 1.672 0 1 EDAF N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(O)cn3-c2nccs2)C1 26942634 KZZOZBGNUFBDEN-MRVPVSSYSA-N 347.375 1.224 0 1 EDAF COc1ccc(OC)c(CNc2nc3nc4c(c(O)n3n2)CCC4)c1 35562372 YHZMBNFGHWHROC-UHFFFAOYSA-N 341.371 1.948 0 1 EDAF CC(C)(C)c1ccc(C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 38317951 PKZGDTMZYSPKOW-ZPKKHLQPSA-N 347.455 1.486 0 1 EDAF in-vitro C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21 13338648 CRDIEFKOFIWRAF-RJQLZAPDSA-N 346.379 1.490 0 1 EDAF biogenic C[C@@H](C[C@@H](C)[C@H](O)[C@@H](C)C(=O)O)[C@H](O)CC(=O)c1ccc(N)cc1 83923162 UHZAKFDEIOBYGZ-FRIDPZOUSA-N 337.416 1.946 0 1 EDAF in-vitro c1cnc(NC[C@H]2OC[C@H]3CCN(Cc4nccs4)C[C@H]32)nc1 299842639 HZDHWSFJUFVIGD-MGPQQGTHSA-N 331.445 1.882 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(Br)c(O)c2[nH]1 586923658 XVMDXVZFOGYNRL-YFKPBYRVSA-N 336.082 1.209 0 1 EDAF CN(Cc1nc2ncc[nH]c-2n1)S(=O)(=O)c1ccc(Cl)cc1 586929579 YLPJXOPZKCEHGK-UHFFFAOYSA-N 337.792 1.779 0 1 EDAF CS(=O)(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587028556 RODGCNIUHVYXFM-UHFFFAOYSA-N 336.398 1.353 0 1 EDAF COC(=O)c1ccnc2[nH]c([C@H](C)Sc3nc(N)cc(O)n3)nc12 586961264 GXKCUTMSMRLJFG-LURJTMIESA-N 346.372 1.676 0 1 EDAF Cc1cncc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c12 586959030 NBXOKMNYMUYIHA-HNNXBMFYSA-N 332.385 1.735 0 1 EDAF Cc1cc2c(cc1F)[C@H](c1cnc3nc(N)nc(O)c3n1)NCC2 962095893 XJWKQRCBJCNBLG-GFCCVEGCSA-N 326.335 1.390 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@](CCCCC(=O)O)(C(=O)O)NCC2 962932601 SDFZZAOLVNTXBO-SFHVURJKSA-N 348.399 1.459 0 1 EDAF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1ccc2c(c1)OCO2 169690551 KBWWCTQIGNTNHK-KGLIPLIRSA-N 328.328 1.882 0 1 EDAF CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC(C)C)CC1 4981564 CZUYQIFSELCMQU-UHFFFAOYSA-N 335.423 1.778 0 3 EDAF CCCn1c(=O)c2nc(-c3ccc(O)nc3)[nH]c2n(CCC)c1=O 100060579 LYXWZAGDXBXKMK-UHFFFAOYSA-N 329.360 1.474 0 1 EDAF CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O 101295203 OXXWFUQKMJSKBO-UHFFFAOYSA-N 346.387 1.102 0 1 EDAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 2356549164 TXPRZPDVUZCNLB-HWMZRRJGSA-N 338.400 1.814 0 1 EDAF COC(=O)C1=C(N2CCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC 34819624 YZYXKPZLHQWORG-SJKOYZFVSA-N 331.393 1.934 0 1 EDAF Cc1nnc2sc(Cc3[nH]nc4nc(S)[nH]c(=S)c34)nn12 43061934 KNZQDNDPUYJIQG-UHFFFAOYSA-N 336.431 1.703 0 1 EDAF CC[C@@H](C)NC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3)CO[C@H]12 40953295 PEHJQBISUGKFJH-YMILTQATSA-N 349.383 1.903 0 1 EDAF in-vivo CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C 95921254 VOUMGEIBLJTQJX-NWDGAFQWSA-N 328.409 1.749 0 1 EDAF in-vitro CCNC(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95600030 BNAVMIFMGJWBJF-QLFBSQMISA-N 341.452 1.053 0 1 EDAF Nc1ncc2[nH]c(-c3cccn4c(Br)cnc34)nc2n1 587008867 ZEZRUDWMVFIRDT-UHFFFAOYSA-N 330.149 2.012 0 1 EDAF CNc1nc(OCCOC)nc2c1nc(O)n2Cc1ccccc1 584905652 OSILWVXKFRDCIL-UHFFFAOYSA-N 329.360 1.647 0 1 EDAF in-vitro CCOC(=O)CNc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 587226244 XKFLCLPZAWDYRE-UHFFFAOYSA-N 345.384 1.989 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cncc(C)c3[nH]2)cc1 586945704 AKISASMVHNPSAB-UHFFFAOYSA-N 330.413 1.960 0 1 EDAF N=C(N)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587129453 ZFWMQSMSVGEKCA-UHFFFAOYSA-N 328.286 1.889 0 1 EDAF COC(=O)c1ccc(N)c([C@@H]2NCCc3c(C(=O)O)cccc32)c1 963119362 DMXQHIWEYFJSBF-MRXNPFEDSA-N 326.352 1.989 0 1 EDAF [C-]#[N+]c1ccc(N2CC(OC(=O)N3CCN(C(C)C)CC3)C2)nc1 1772647852 XIZPDWOPVLJLTD-UHFFFAOYSA-N 329.404 1.984 0 1 EDAF CCC[C@@H](C(=O)OC)[C@H]1N=C(NC#N)N(Cc2ccccc2)C1=O 5785625 MMLCNGCBFLHGEG-ZIAGYGMSSA-N 328.372 1.413 0 1 EDAF C[C@H]1COc2c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 5930130 GOQMLVCAKGZQKN-IUCAKERBSA-N 347.346 1.330 0 1 EDAF CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/C(C)(C)C)[C@H]2SC1 13740794 GVESJWVLYJUUMT-OMPYUXFZSA-N 325.386 1.776 0 1 EDAF C[C@@](O)(C(=O)N1CCCN(C(=O)c2ccccc2)CC1)C(F)(F)F 13804112 HSGKLINOEFQJOG-OAHLLOKOSA-N 344.333 1.674 0 1 EDAF COc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 169308483 BEABLOARQQCZHM-UHFFFAOYSA-N 331.357 1.212 0 1 EDAF CCOC[C@H]1COc2cc3c(=O)c(C(=O)OCC)c[nH]c3cc2O1 169345469 ULRSMUIQSBVRSV-JTQLQIEISA-N 333.340 1.881 0 1 EDAF CC(=O)O[P@](=O)(O)C(Cl)(Cl)[P@@](=O)(O)OC(C)=O 3941177 ZZTWXEVTYOZSGK-UHFFFAOYSA-N 328.965 1.572 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc2nccnc2c1 4223111 GPGPYGOXHDTQPZ-YNHQPCIGSA-N 348.362 1.375 0 1 EDAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccccc2)cc1 2356648677 MCOGZUVPTHRFFV-XSLAGTTESA-N 327.380 1.703 0 1 EDAF C[C@H](NC(=O)C[S@](=O)C1c2ccccc2-c2ccccc21)C(N)=O 34280692 DFZYLSWTLNVARY-APXPCNQMSA-N 342.420 1.495 0 1 EDAF CCCCCNC(=O)CCNC(=O)[C@H](O)C(CO)(CCC)CCC 71316944 SRNLZUXQCYTOCU-INIZCTEOSA-N 344.496 1.739 0 1 EDAF CC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@@H]12 25431560 CTBOISXDFRSDRY-PAPYEOQZSA-N 346.412 1.288 0 1 EDAF biogenic CCOC(=O)[C@@H]1CCCN(Cc2cn([C@@H]3CCCC[C@H]3O)nn2)C1 142073518 ZHQIEENBUZDADH-FVQBIDKESA-N 336.436 1.529 0 1 EDAF COCCO[C@H]1CCN(C(=O)c2cnoc2C)[C@H]1Cc1cnn(C)c1 96069961 ITFWOPAKUHJGJZ-HOTGVXAUSA-N 348.403 1.205 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(C(F)(F)F)cnc2[nH]1 586942453 LUTVKOCXGYHMNW-UHFFFAOYSA-N 336.339 1.849 0 1 EDAF CC(C)c1nn(C)c2c1[C@]1(NCC2)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@]2(C(=O)O)[C@@H]1[C@H]3[C@@H]42 962912809 PLZICWTZCJTNGH-JWYCLZAPSA-N 339.439 1.727 0 1 EDAF O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2cc(Cl)cnc21 1772645530 NKHKERPDONADMK-UHFFFAOYSA-N 347.714 1.608 0 1 EDAF CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 1772570075 MORQEJVQYSEVCC-UHFFFAOYSA-N 348.355 1.781 0 1 EDAF CN1CCC[C@@H]1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1 14979169 BUYKZKKPQMDSSC-GFCCVEGCSA-N 346.362 1.724 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)[C@@H](O)CCC(=O)O[C@@H]1C 2356348762 DXWCPEHGKOCJTG-CABNGKKXSA-N 326.345 1.049 0 1 EDAF CCOC(=O)N1CCN(c2nc3ccccc3n3cnnc23)CC1 4910369 HBHDCOGCGIQEGP-UHFFFAOYSA-N 326.360 1.556 0 3 EDAF COc1ccccc1-c1cc(NC(=O)[C@@H]2CCC(=O)NC2)ncn1 117308048 NFQWUUWZHAEWSA-LLVKDONJSA-N 326.356 1.617 0 1 EDAF CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O 101715926 GPUWROATNJMQHS-UHFFFAOYSA-N 341.342 1.729 0 1 EDAF CNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NC(C)(C)C 2356298985 OINNRSOCHLZRFF-HZPDHXFCSA-N 347.459 1.861 0 1 EDAF CNc1nc(C)c2cc(-c3ccc(OC)nc3)c(=O)n(CCN)c2n1 117706108 WXZLACDUBLZWMX-UHFFFAOYSA-N 340.387 1.171 0 1 EDAF Cn1ccnc1CN1C[C@H](F)[C@H](OCc2nc3cccnc3[nH]2)C1 2356489255 QDCSVEAQYBLUFF-WCQYABFASA-N 330.367 1.431 0 1 EDAF COc1cc(C=CCO)ccc1O[C@@H](CO)[C@H](O)c1ccc(O)cc1 2356529215 YCPLFSHHVNUIPO-RBUKOAKNSA-N 346.379 1.880 0 1 EDAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccco2)C1 61929759 WDIRLSJQEYWFFD-OAHLLOKOSA-N 340.401 1.130 0 3 EDAF CC[C@@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)NCCO 25430845 KUWBZKWSPZTVKI-HIFRSBDPSA-N 336.407 1.813 0 1 EDAF biogenic NS(=O)(=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586907630 NGLDCDJYBXBWPX-VIFPVBQESA-N 345.380 1.791 0 1 EDAF CCOC(=O)C1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441433 KMJCJYFDCHSEBB-LLVKDONJSA-N 334.324 1.308 0 1 EDAF COc1ccc(Cn2cc(COC(=O)N3CCOCC3)nn2)cc1 203463015 RQWMPIYPCDGZPA-UHFFFAOYSA-N 332.360 1.304 0 3 EDAF COC(=O)[C@H](O)CS[C@@H]1CC(=O)CCCCCC[C@@H](C)OC1=O 2356324044 HFADDBYELHNUNP-MRVWCRGKSA-N 346.445 1.867 0 1 EDAF O[C@@H]1[C@@H](NCC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356431813 GOIBZOVOWXBGCI-KHMAMNHCSA-N 327.812 1.342 0 1 EDAF Cc1c(Sc2ccc(Cl)cc2)n(COCCO)c(=O)[nH]c1=O 6520136 ONTQHBVQFIZIOI-UHFFFAOYSA-N 342.804 1.616 0 1 EDAF Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 6521930 JMQRGJWYVNHODX-UHFFFAOYSA-N 336.413 1.579 0 1 EDAF C[S@](=O)C=CC(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356717920 YIMIJWXCYXPRAS-WNSKOXEYSA-N 332.425 1.657 0 1 EDAF CCC1=C(C)N[C@@H](OC)C([C@@H](O)CN2C(=O)c3ccccc3C2=O)=C1 27211177 OLJLPHYZTJTDMX-IRXDYDNUSA-N 342.395 1.830 0 1 EDAF C[C@H]1NC(=O)OC12CCN(C[C@H](O)[C@@H]1COc3ccccc3O1)CC2 28759975 UKPQYRLJFADOEL-WWGRRREGSA-N 348.399 1.150 0 1 EDAF COCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]21 4260689 AMZVMWSWFPZJFY-ZBFHGGJFSA-N 345.399 1.482 0 1 EDAF biogenic Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2ccc(NCCO)cc21 34949960 UVLYJEAPDGMNQH-UHFFFAOYSA-N 345.786 1.747 0 1 EDAF COc1cc(O)ccc1/C=C/C(=O)n1c(=O)c(=O)[nH]c2ccccc21 45339444 LYRXQCOALRSWEM-VQHVLOKHSA-N 338.319 1.758 0 1 EDAF CCCCCC[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCC)[C@H](O)[C@@H]1O 40866862 NMPWBXRUHJXSDQ-VPYNLIENSA-N 344.448 1.564 0 1 EDAF CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N 95602984 QVGLQSOIBUMPNK-GOSISDBHSA-N 337.383 1.687 0 1 EDAF COc1ccc2c(c1)N[C@H]1[C@@H]3[C@H](O)OC=C4CN5CC[C@]21[C@@H]5C[C@@H]43 238773907 ARKBYYUZXATQAF-SRCYXDNASA-N 326.396 1.684 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCS[C@H]1C2 299805799 DYVBLFGHVSQOMB-JSGCOSHPSA-N 341.864 1.850 0 1 EDAF CC(=O)c1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1 586923426 KYICRTDDOFXWKW-UHFFFAOYSA-N 332.385 1.614 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3CN[C@@H](C(=O)O)[C@@H]3C1)O2 587398128 CETHHBGNOKMPGK-UOYMAUKRSA-N 330.384 1.754 0 1 EDAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cccnc4[nH]3)c2N)C1 586955730 UPKWAFLVYHFZEZ-UHFFFAOYSA-N 343.412 1.525 0 1 EDAF O=C(O)C[C@H](O)Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586887527 FNCPCPOEZLVRCK-SNVBAGLBSA-N 343.343 1.000 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nnn(C)n2)N1 587757260 GPHPZDOPVWCQQS-KSBSHMNSSA-N 326.173 1.735 0 1 EDAF CC1(C)O[C@H]2[C@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H](O[C@@H]3CCCCO3)[C@H]2O1 100034712 RBMFKHVXPPMSDD-VVRFCBCGSA-N 344.404 1.313 0 1 EDAF CC(C)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 1772612975 NTIOECDYJKVAPZ-UHFFFAOYSA-N 341.419 1.123 0 1 EDAF C[C@]12C[C@]34C[C@H]1[C@H]2C[C@H]3[C@@]1(C)C[C@H](O)CC(CO)(CO)[C@@H]1[C@H](O)C4 13814932 YPPPTXCDCPVIBS-DXAFFUQDSA-N 336.472 1.552 0 1 EDAF O=C1CC[C@H](N2C(=O)c3ccc(Nc4ccccc4)cc3C2=O)C(=O)N1 169323706 AMHLXGFFKYRPJS-HNNXBMFYSA-N 349.346 1.831 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccccc1 312456 SPMAHTVCNJFVHN-GANFFNEQSA-N 339.347 1.220 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(F)cc3)[C@@H](O)[C@H]2O)n1 2356295960 YWQRSNLWWQANMT-OYSPMZIOSA-N 346.402 1.808 0 1 EDAF Cc1cc(C)c2cc3c(ccn3[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1 4056789 XGGWXDRQNGFDSY-WNRNVDISSA-N 328.368 1.418 0 3 EDAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cnc(OC)nc1OC 100889296 PLOCUWJVDGTGAX-QJDMUADASA-N 345.399 1.533 0 1 EDAF CO[C@@H]1C[C@]23c4cc5c(cc4CCN2CC[C@@H]3C[C@@H]1O)OCCO5 2356625725 WZZWOAHYASKMAX-MWLKLMTCSA-N 331.412 1.701 0 1 EDAF OC[C@]12O[C@@H]3[C@H](OC34CCCCC4)[C@H](O)[C@H]1OC1(CCCCC1)O2 2356744017 VBXQXRBWQNZOFJ-BHDXSGHGSA-N 340.416 1.612 0 1 EDAF CN(C)c1ncnc2c1ncn2[C@H]1CN(C2CCCC2)C[C@@H](CO)O1 61927127 YYDXCJBQVZAVFD-UONOGXRCSA-N 346.435 1.027 0 3 EDAF O[C@@H]1CN2Cc3cc4c(cc3[C@@H]3[C@@H]5NCCC[C@@H]5C=C1[C@@H]32)OCO4 14920340 YZJARFWVCIXVDT-PLHFWVEFSA-N 326.396 1.366 0 1 EDAF biogenic CCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO 95676526 ZOKIFIDHVZYURK-OAGGEKHMSA-N 338.448 1.284 0 1 EDAF Cc1cc(C)cc(Cn2c(=O)cc(N)n(Cc3ccccn3)c2=O)c1 96914704 RUVYNYXGINYWKP-UHFFFAOYSA-N 336.395 1.701 0 1 EDAF CC(=O)Nc1cc2c(cc1OC(=O)CO)Oc1ccc(CO)cc1N2 95593185 OMNPWACYOUMUON-UHFFFAOYSA-N 344.323 1.884 0 1 EDAF C/C=C\C=C/C(=O)O[C@H]1CC/C=C\[C@H](O)[C@H](O)[C@@H](CCC)OC1=O 238782326 TXPRZPDVUZCNLB-FSGKMGEMSA-N 338.400 1.814 0 1 EDAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cnncc3[nH]2)cc1 586931313 AAGPYCYBQDKLII-UHFFFAOYSA-N 333.373 1.182 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccnc(N)c3[nH]2)cc1 586941327 RZVMRMCVIVZOMX-VQHVLOKHSA-N 343.412 1.939 0 1 EDAF O=C1c2ccc(O)cc2OC2(C(=O)C(O)C2=O)[C@@H]1c1ccc(F)cc1 587348683 DRHGDCSDZCJIEF-MJJDPTRDSA-N 342.278 1.142 0 1 EDAF N=c1[nH]cc(N2CCN(c3cccc(-c4cccnc4)c3)CC2)c(=N)[nH]1 1857561060 OAYHPOKXENQPKH-UHFFFAOYSA-N 347.426 1.690 0 1 EDAF CCN(CC)S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1 217982 OEGUANYMETVOEY-CYBMUJFWSA-N 331.482 1.344 0 1 EDAF CC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2[C@@H](C)O)CC1 2356467423 QDUOXFHHWGVHCV-GFCCVEGCSA-N 343.383 1.699 0 1 EDAF CC(C)/C=C1\NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 28644549 UKYRPVOCKVERNT-XXYUJHKVSA-N 340.383 1.330 0 1 EDAF Nc1nc(-c2c(F)cccc2F)c(I)c(=O)[nH]1 29549225 SWHQWHOOOGEHCL-UHFFFAOYSA-N 349.078 1.902 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1 27561284 WQKQRSOJRJRUQU-AWEZNQCLSA-N 345.330 1.890 0 1 EDAF CCCCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)CCCN 73240702 KJYZIGWSULIOKW-IAGOWNOFSA-N 348.491 1.087 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@H](N3CCOC3=O)CN1CC2 45337955 KDYHKCSEXBPFCA-QLFBSQMISA-N 347.415 1.155 0 1 EDAF COC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(OC)c(OC)c3c21 45253874 CMUWVXAFOAEMLK-ZCFIWIBFSA-N 334.280 1.359 0 1 EDAF O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N(Cc2ccccn2)C1 40934508 FNUPPEQQWCCTQZ-UHFFFAOYSA-N 341.342 1.691 0 1 EDAF CN1CC[C@@H]2c3ccccc3N3[C@@H](O)C[C@H](C4=CCOC4=O)C[C@H]1[C@H]23 40861750 ZKIUNXNZAGMWLK-VNILZJCRSA-N 340.423 1.875 0 1 EDAF Cc1c(-c2c(-c3ccccc3)ncn2[C@H](CO)C(=O)O)cnn1C 91876860 KGFVZIAKYLGITA-CQSZACIVSA-N 326.356 1.877 0 1 EDAF COC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1 95604526 BANQRTMSZCYWJU-DDTOSNHZSA-N 340.351 1.419 0 3 EDAF N[C@@]1(C(=O)O)[C@H](Cc2ccc(F)c(Cl)c2)C[C@H]2[C@H](C(=O)O)[C@H]21 142434247 JYWMNSYAIWOJGC-NAYXSZQVSA-N 327.739 1.770 0 1 EDAF CN1C[C@@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N(C)C1=O 95565577 KRUKIMJDJRHZRK-NSHDSACASA-N 333.285 1.827 0 1 EDAF COc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)cc1OC 254132330 MGYAQEPRQTVZOM-IHWQNCDJSA-N 325.408 1.964 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)O)(C(=O)O)N1 587825824 FPNLJYRLTMBAHE-CAAJLBCPSA-N 346.152 1.877 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@H]1[C@@H](C(=O)O)[C@@H]3C(=O)O)O2 587405288 VHSDJYFJYRRWFD-XVTFUHDXSA-N 345.351 1.723 0 1 EDAF Cc1cc(C)n2nc(S[C@@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)nc2n1 5978890 FTGOITNVILOWNZ-UPJWGTAASA-N 349.460 1.858 0 1 EDAF Oc1cccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1 3960450 ARZAJNHUSIECBT-UHFFFAOYSA-N 342.399 1.522 0 1 EDAF CCCCN(C)CCNC(=O)CN1N=C(c2ccccc2)CCC1=O 4688110 HZSBLSJXAXZRBI-UHFFFAOYSA-N 344.459 1.861 0 1 EDAF CCN(CC)C(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1cccc(O)c1 2356780160 NIPRIDGITKBKMA-HZPDHXFCSA-N 333.432 1.512 0 1 EDAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356781579 BLYBUUQUELAPPI-XEGUGMAKSA-N 342.399 1.420 0 1 EDAF O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCC1 61969812 OXVATOFWRAEACN-KRWDZBQOSA-N 347.434 1.965 0 3 EDAF O[C@@H]1[C@@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@@H]1Oc1ccccc1 2356820434 FKWIBBBONPXVFN-ILOCAZANSA-N 328.368 1.103 0 1 EDAF CN1CCn2c(c(O)c3c(=O)n(Cc4ccc(F)cc4)ncc32)C1=O 35857996 MGZQUZOYUZERGN-UHFFFAOYSA-N 342.330 1.177 0 1 EDAF Cc1nn(CC(=O)O)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 36476531 RKAFNSCAZHOWCD-UHFFFAOYSA-N 349.350 1.808 0 1 EDAF COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=CC1=CCN3C(=O)C2=O 15203745 BZCSJNXSCVEJAJ-HXPMCKFVSA-N 341.363 1.839 0 1 EDAF biogenic O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccc(Cc4nn[nH]n4)cc3)CC[C@H]2CN1 40467020 BBARFKDYWYGKAI-JONQDZQNSA-N 341.415 1.737 0 1 EDAF O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(O)(O)C(F)(F)F 49807647 LHKZAPWAKHYABL-UITAMQMPSA-N 349.286 1.672 0 1 EDAF CCS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 473249073 SPXOMSHRUHTOPU-ZJUUUORDSA-N 334.405 1.181 0 1 EDAF Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC3)[C@H]4C2=O)cc1 299880672 MRDDCSOUBMQAIJ-PDOICOKGSA-N 338.407 1.556 0 1 EDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Br)cnc2[nH]1 587971255 XLOVDXXAWUTBEY-KVSKUHBBSA-N 326.106 1.219 0 1 EDAF O=S(=O)(c1ccc2nc([C@@H]3CCOC3)[nH]c2c1)N1CCOCC1 586913159 NQHNTECPBZOKTA-LLVKDONJSA-N 337.401 1.088 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 586932268 YUWVMOOJLVKYMV-UHFFFAOYSA-N 325.287 1.553 0 1 EDAF COc1cc(Cl)cc(C=O)c1OCc1nc2c[nH]c(=N)[nH]c-2n1 587067395 YJYFUFSSZYVKDX-UHFFFAOYSA-N 333.735 1.771 0 1 EDAF Cc1c(O)ccc2c1[C@H](c1cnc(S)nc1N)N[C@H](C(=O)O)C2 963547245 ATTCGGHYSLFEMN-CABZTGNLSA-N 332.385 1.050 0 1 EDAF C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\C=C\c1ccccc1 2053899 SSZBOFYQGOTBJF-BIMFAPAISA-N 332.359 1.768 0 1 EDAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)NCCN1CCOCC1 2356303279 PXGKPXMRBQFITL-CYBMUJFWSA-N 345.399 1.457 0 1 EDAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](O)CO[C@@H]34)n2)cc1 2356318614 HHCBIUPMTUGRMF-LTIDMASMSA-N 342.399 1.149 0 1 EDAF O=C(NC1CC1)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 4128996 HMHAHDZEDSGSDY-UMPJEAMMSA-N 330.409 1.309 0 1 EDAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41C 2356401432 DXTOAXQEIBYHNK-KFACHHAHSA-N 345.395 1.919 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@H]1O 2356287439 IZDILAHNFPUJST-KCQAQPDRSA-N 348.434 1.835 0 1 EDAF NC[C@@H]1Cc2c([nH]c3ccc(C(=O)Nc4cccnc4)cc23)C(=O)N1 29125439 UIEKGJBMPVEDTQ-LBPRGKRZSA-N 335.367 1.428 0 1 EDAF CCCn1c(=O)c2c(nnn2[C@@H]2CCCC[C@@H]2O)n(CCC)c1=O 26749747 BGADFHJEBWKORI-NEPJUHHUSA-N 335.408 1.051 0 1 EDAF Cn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O 45348262 WMTXPOCNKSIZIG-UHFFFAOYSA-N 326.312 1.248 0 1 EDAF Cc1ccccc1CCc1nc(N2CCNC[C@H]2C)cc(=O)n1C 45298413 PIROQQYURKLFAS-OAHLLOKOSA-N 326.444 1.672 0 1 EDAF CS(=O)(=O)NC[C@H]1OC[C@H]2CCN(Cc3ccc(F)cc3)C[C@H]21 299843248 OZSFRNWUAOMAQJ-FVQBIDKESA-N 342.436 1.212 0 1 EDAF CN(Cc1nc2ccnc(N)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171407 YZNLHIWQRXGMRJ-UHFFFAOYSA-N 335.364 1.500 0 1 EDAF CN1CCNC(=O)[C@@H]1CC(=O)NCC1(c2ccccc2)CCCCC1 12437581 MNOGBCPITYDVPZ-KRWDZBQOSA-N 343.471 1.825 0 3 EDAF N[C@@]1(C(=O)O)[C@H](OCc2c(F)cccc2F)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582190 CCAMCPGAZOOUOO-JAGWWQSPSA-N 345.273 1.075 0 1 EDAF CN1CC(C(=O)NCc2ccc(OC3CCOCC3)cc2)=C(O)C1=O 205312725 VAOODWVCVHEQPM-UHFFFAOYSA-N 346.383 1.145 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356331842 RZKWUOOSGIFSGP-KHMAMNHCSA-N 325.405 1.270 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)c1ccc(F)cc1 2356380557 JZRPKUUZRMPDHF-IXDOHACOSA-N 336.407 1.606 0 1 EDAF C[C@]1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O 6491074 KWHBQKALEHKKIF-AWEZNQCLSA-N 344.220 1.034 0 1 EDAF O=S1(=O)C=Cc2ccc(S(=O)(=O)NCc3ccccc3)cc21 28524810 QCDOHNLYEMKNFZ-UHFFFAOYSA-N 335.406 1.923 0 1 EDAF CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O 103249926 RTDGYMYGKPIVNI-UHFFFAOYSA-N 345.447 1.942 0 1 EDAF CNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 26281348 HEQXXCJEWPDSPW-UHFFFAOYSA-N 344.390 1.245 0 1 EDAF Cc1nn(CC(=O)NC(C)C)c(=O)c2nn(-c3ccccc3)c(C)c12 20563036 PHPDLABLLIPJHH-UHFFFAOYSA-N 339.399 1.724 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@H]2O)cc1 2356722171 ZNWPSIUCTJNQRA-SQNIBIBYSA-N 332.444 1.519 0 1 EDAF CO[C@@H]1C=C(C)C[C@H](OC(C)=O)[C@@]23O[C@H](O)[C@H]([C@@H]2CC3(C)C)[C@H]1O 2356744260 PCHMZVVQOYLBCH-ZTOOVHTFSA-N 340.416 1.394 0 1 EDAF CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)cc3c2OCC3)C1 36107777 PJERBUSSZFOMMO-AWEZNQCLSA-N 337.851 1.641 0 1 EDAF C[C@@H]1CCCC[C@H]1N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576599 PUQSWEUKBZISOF-CHWSQXEVSA-N 345.447 1.613 0 1 EDAF CS(=O)(=O)c1ccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2c1 587251547 IOGKBQCEZOKWIM-UHFFFAOYSA-N 331.353 1.914 0 1 EDAF CCOC(=O)[C@@H](NC(C)=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428856 LUGNLFUOSOGQTD-NJAPINKUSA-N 347.367 1.269 0 1 EDAF COc1ccc(OC)c(N(CN2C(=O)CC[C@H]2C(=O)O)C(C)=O)c1 5602026 ADALWYCTEFMIQB-LBPRGKRZSA-N 336.344 1.090 0 1 EDAF COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1 13803964 NEACQHJUFCVZIJ-UHFFFAOYSA-N 346.364 1.754 0 1 EDAF O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1 2356420232 STOOUGSLXAJZTB-CWVYHPPDSA-N 335.791 1.352 0 1 EDAF O[C@@H]1CC[C@@H](O)[C@H]2[C@@H]1C1(C=C[C@H]2O)Oc2cccc3cccc(c23)O1 2356420957 SRIQWHSUZMCUCB-DLVLVSHXSA-N 340.375 1.986 0 1 EDAF CC=CC(=O)O[C@@H]1C=C[C@H](O)[C@H](OC(C)=O)CCC(=O)O[C@@H]1C 2356423930 GXBAKQFLYWSOJH-YXCITZCRSA-N 326.345 1.049 0 1 EDAF COc1cccc(C2=NN3C(c4snnc4C)=NN[C@@H]3S2)c1 103221031 IJGBTEQNJADCKU-ZDUSSCGKSA-N 332.414 1.814 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCS[C@@H]1C2 27749243 DYVBLFGHVSQOMB-TZMCWYRMSA-N 341.864 1.850 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3ccccc3F)nc2n1 21178391 SPJOZUJTUHNPSD-UHFFFAOYSA-N 345.334 1.687 0 1 EDAF CCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O 29391441 OJBUNWORDYSDBG-KBPBESRZSA-N 348.399 1.652 0 1 EDAF CC(C)(O)[C@@H](O)CC(=O)Oc1coc2cc3oc(=O)ccc3cc12 2356483821 YZPPVNJYXOEWHU-AWEZNQCLSA-N 332.308 1.967 0 1 EDAF CC(C)=CCOc1ccc(C[C@H]2C(=O)N(C)C(=O)C(=O)N2C)cc1 2356805797 ZXSMKBNYRITJGY-HNNXBMFYSA-N 330.384 1.400 0 1 EDAF COc1cc(C=CC(=O)N2C(=O)C=CC[C@@H]2O)cc(OC)c1OC 2356856837 SDVHSXZSEQRFSU-HNNXBMFYSA-N 333.340 1.359 0 1 EDAF CC1(C)CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 72126110 UMMQPKWTMJYNLG-UHFFFAOYSA-N 329.400 1.120 0 1 EDAF COC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)nn1 84689708 XHZUWWRUTALFJZ-UHFFFAOYSA-N 345.384 1.500 0 1 EDAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nnn[nH]1 40421419 XRCWMLVPRKTAQG-UHFFFAOYSA-N 342.363 1.745 0 1 EDAF CSCCc1nc2nc(N3CCCC[C@@H]3CCO)ccc2[nH]c1=O 82232185 HYTXWMGNURZQOV-GFCCVEGCSA-N 348.472 1.965 0 1 EDAF COc1ccc(CCNC(=O)OCOP(=O)(O)O)cc1OC 96928074 ANFXEVJHVMDEIZ-UHFFFAOYSA-N 335.249 1.039 0 1 EDAF CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1 95904274 OBEUGXKLALYBFY-HRCADAONSA-N 336.436 1.055 0 1 EDAF CN(Cc1nc2nc(Cl)c[nH]c-2n1)S(=O)(=O)c1cccnc1 586929593 YOLDCDJIMWYGSM-UHFFFAOYSA-N 338.780 1.174 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]4[C@H]1CN[C@H]4C(=O)O)[C@@H](C2)C3=O 587440557 OZJOFKCZJQAQRL-FXKDQZTLSA-N 343.379 1.654 0 1 EDAF C[C@@]1(c2nonc2N)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962977971 PWODVNADJZKCJC-WPPNPWJKSA-N 344.705 1.446 0 1 EDAF CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCOCC1 208729328 SUOHXUFXGLHWDQ-UHFFFAOYSA-N 346.435 1.533 0 1 EDAF CN1CCC[C@H](OC(=O)CCCC(=O)O[C@@H]2CCCN(C)C2)C1 4162991 LFJFSARQBHGXIU-GASCZTMLSA-N 326.437 1.432 0 3 EDAF CC(=O)OCCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@@H]1O 2356453949 RPIJRIYTAGVOJO-OEAJRASXSA-N 328.405 1.730 0 1 EDAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cnccc3nc2-1 26402072 ZZJZGIJGJAPAIE-IBGZPJMESA-N 349.346 1.475 0 1 EDAF CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C 114419977 FPWPDIRVOBKAGL-HNNXBMFYSA-N 332.379 1.843 0 1 EDAF C[C@@H]1OC=C(C(=O)O)[C@H]2CC3=c4[nH]c5ccccc5c4=CCN3C[C@@H]12 2356814503 CIIGIFZTXDJWEZ-CQDKDKBSSA-N 336.391 1.396 0 1 EDAF CC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](Cc1ccccc1)N2 82205601 IQIMMOYSAPJQAO-AWEZNQCLSA-N 342.399 1.586 0 1 EDAF O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1 40879223 RVZNBCNIQICCAZ-UHFFFAOYSA-N 344.758 1.424 0 1 EDAF Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c(F)c1 40860687 YSVWVOXTRYQTHL-UHFFFAOYSA-N 325.307 1.833 0 1 EDAF COC[C@@H](NC(C)=O)C(=O)NCc1ccc(Br)cc1 45259072 ORFLXJCKCWYEPZ-GFCCVEGCSA-N 329.194 1.216 0 1 EDAF COCCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1 82133914 HYJURCKCRLGWCK-UHFFFAOYSA-N 342.399 1.356 0 1 EDAF CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894544 MGMULPPYCMIXAA-SQNIBIBYSA-N 344.436 1.654 0 1 EDAF C[C@]1(c2nc3c(O)nc(N)nc3[nH]2)C=C(c2ccccc2F)NO1 587158519 XFTGKYANUWJFDC-OAHLLOKOSA-N 328.307 1.571 0 1 EDAF O=S(=O)(/C=C/c1nc2c(O)nc(S)nc2[nH]1)c1ccccc1 586924022 FCNSVTDUTHNWPL-VOTSOKGWSA-N 334.382 1.792 0 1 EDAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445099 WPDCVKGIUHLISC-SEDUGSJDSA-N 348.351 1.554 0 1 EDAF Cn1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2CC(=O)O)cn1 587651612 WYXSQFOQYSGIRG-UHFFFAOYSA-N 333.369 1.599 0 1 EDAF COc1ccccc1N1CCN(CCNC(=O)c2cccn2C)CC1 13740991 UQDFPTKPHQUEMX-UHFFFAOYSA-N 342.443 1.586 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(O)CC1 13761069 NUGABNDPSMGWHT-UHFFFAOYSA-N 328.796 1.544 0 1 EDAF CO[C@H]1Cc2cccc(OC[C@H](O)CNC(C)(C)C)c2C[C@H]1OC 169321637 VYYHIWWHFSJJIO-FHLIZLRMSA-N 337.460 1.943 0 1 EDAF Cc1ccc(S(=O)(=O)n2c(O)c3n(c2=O)-c2ccccc2C3)cc1 169692730 YRNVLACLXWBYLK-UHFFFAOYSA-N 342.376 1.794 0 1 EDAF O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(Cl)c(Cl)c2)C1 28344820 QACCUDCXQXWNEI-XVKPBYJWSA-N 332.139 1.993 0 1 EDAF COc1cc(OC)cc(-c2nc(N)[nH]c(=O)c2Br)c1 29544169 YRCCTKMQIARANK-UHFFFAOYSA-N 326.150 1.799 0 1 EDAF C[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)O[C@@H]([C@H](C)C=CC(=O)O)[C@@H](C)[C@@H](O)[C@H]2C 2356470053 LLALUPXXNUSSKT-HSMPZVRZSA-N 342.432 1.797 0 1 EDAF C[C@@H](COc1ccc(F)cc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27744523 KUQHBVATZGNFLI-GTNSWQLSSA-N 348.374 1.721 0 1 EDAF CO[C@H]1C=CC2=CCN3C(=O)C(=O)c4cc5c(cc4[C@@]23C1)OCO5 15203886 QYDKZFIIDLSXCP-BBATYDOGSA-N 325.320 1.550 0 1 EDAF biogenic CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1cc(OC)cc(OC)c1 71340921 UKZBQKXUINJKEN-CRAIPNDOSA-N 348.351 1.808 0 1 EDAF C[C@@H]1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@@]1(C)O2)[C@H]34 40379448 DNEINKNDPRUHLP-QSLUDLCYSA-N 337.416 1.513 0 1 EDAF Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ncns2)c1 40950932 TZNGPMVMDHBLDN-UHFFFAOYSA-N 333.402 1.652 0 1 EDAF Cc1cc(=O)n(CCCOc2ccccc2F)c(N2CCNCC2)n1 45291006 IKPCOAQMUFJFCD-UHFFFAOYSA-N 346.406 1.570 0 1 EDAF O=S(=O)(O)Oc1cc(O)c(Oc2cc(O)cc(O)c2)c(O)c1 238766215 MXUYHVDBRGUZBB-UHFFFAOYSA-N 330.270 1.483 0 1 EDAF Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1 96284705 BGQWILAWEWZMTG-XJKSGUPXSA-N 345.447 1.707 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2ccc(Br)c(O)c2[nH]1 586931075 UWDQTLNHAZHGBN-UHFFFAOYSA-N 348.222 1.465 0 1 EDAF Cc1nc(Br)sc1-c1nc2c(O)nc(N)nc2[nH]1 587012302 VXAPSSFBMUQWMG-UHFFFAOYSA-N 327.167 1.835 0 1 EDAF CCOC(=O)C1[C@H]2CC3(C[C@H]12)N[C@H](C(=O)O)Cc1cc(C)c(O)cc13 963551308 MWIGVIADCNKNAM-HBXYUKBSSA-N 345.395 1.714 0 1 EDAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)CCN)[C@@H]23 1772599811 MFZFQHMHSUBRJM-HZMVEIRTSA-N 343.537 1.640 0 1 EDAF COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1 13760892 IQYRBWJVVBVMOS-UHFFFAOYSA-N 340.427 1.642 0 1 EDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1cccs1)CC2 1857766270 KBMWCMQTJCTAEN-UHFFFAOYSA-N 331.445 1.783 0 1 EDAF O=C(Cn1c(S)nc2ncccc2c1=O)NCCc1ccccc1 424588 MHMXDDQGACFJGW-UHFFFAOYSA-N 340.408 1.439 0 1 EDAF O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2CO)CC1 103230802 XRUDJHJTZXXMQB-UHFFFAOYSA-N 339.823 1.407 0 1 EDAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3N)n1 2356839062 MFSJGPJHIOXVDB-CUBALJKWSA-N 328.372 1.058 0 1 EDAF CC1(C)[C@H](n2cnc3ccccc3c2=O)[C@H](O)C[C@H]2[C@@H](O)CCCN21 26570765 CTAIXJFLHBHSCR-MWDXBVQZSA-N 343.427 1.306 0 1 EDAF Cc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2CC2)cc1 61928800 GYHNODCAKWENIX-MRXNPFEDSA-N 336.413 1.201 0 3 EDAF COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1 137891983 BGLJRKOVCUWFSV-ZIAGYGMSSA-N 331.759 1.926 0 1 EDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(C)=O)C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253883840 PKXVKKIOGVQWKJ-WKCOJUMOSA-N 341.407 1.748 0 1 EDAF COC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(F)cc1 587368328 NOONQCNQGUCBOH-UHFFFAOYSA-N 329.287 1.958 0 1 EDAF COc1cc2c(cc1OC)[C@@H](c1cn3c(n1)CNCC3)N(C)[C@@H](C)C2 962569911 HEEHVGLIEUOHMZ-BUXKBTBVSA-N 342.443 1.969 0 1 EDAF COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)NCCc1ccc(O)cc12 963351714 IHWZPUIASOIPIR-LBTNJELSSA-N 333.384 1.496 0 1 EDAF O=c1[nH]nc2c3c(n(CCN4CCOCC4)c4cccc1c34)CCC2 150197231 WWQMIDHLMQTNRA-UHFFFAOYSA-N 338.411 1.699 0 1 EDAF COC(=O)C[C@@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1 169327429 GYYXXYUQEMASKI-SMDDNHRTSA-N 326.805 1.835 0 1 EDAF CCN(CC)S(=O)(=O)N1CCC[C@@H](C(=O)NCCC(C)C)C1 218025 OTMUGJUEIQSTJZ-CQSZACIVSA-N 333.498 1.447 0 1 EDAF Cc1cccc2c1nc1n2[C@H](CNC(=O)C2CCOCC2)COC1 2356300486 WZCAMSWENKFFMU-CQSZACIVSA-N 329.400 1.959 0 1 EDAF CCCN(CCC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 101101224 BJSKOVWMBQSICW-UHFFFAOYSA-N 339.827 1.689 0 1 EDAF CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 32152027 JJGYGPZNTOPXGV-UPCNGNSLSA-N 327.380 1.769 0 1 EDAF endogenous,in-vitro C[C@H](NC(=O)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1)c1ccccc1 73168427 PDPCMTBDWRHVEZ-CWRNSKLLSA-N 337.427 1.623 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 210640430 WZNPGGLMZXCEJN-UHFFFAOYSA-N 326.408 1.255 0 1 EDAF CC(C)c1nc(N2CC[C@@H](N(C)CCc3ccccn3)[C@H](O)C2)no1 71746421 OHMPMESEVKNGPB-HZPDHXFCSA-N 345.447 1.702 0 1 EDAF CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)C[C@@H](CC)N2 82208346 APSLZNDJHYNVDZ-LLVKDONJSA-N 338.408 1.160 0 1 EDAF CC[C@@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)NCCNC(C)=O 25430229 XHMCNLJQBFEYIE-CABCVRRESA-N 340.468 1.095 0 1 EDAF biogenic CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2ccco2)C1 299881894 OUXTVBMCJDBIQN-BFHYXJOUSA-N 338.404 1.176 0 1 EDAF CNC(=O)[C@H]1Cc2ccccc2N1C(=O)COc1cnccc1C 473135996 MLRZQOPWQYVUNE-OAHLLOKOSA-N 325.368 1.473 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cncc(OC)c3[nH]2)cc1 586947338 WFFCWMSQDQEVIQ-UHFFFAOYSA-N 346.412 1.660 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@@H](O)[C@@H](O)CO)N1 587832620 JZUNZDFWRUOHJW-DRGUQFHNSA-N 348.212 1.268 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@H]1C(=O)O 587971107 TUHYUUYCTXMBTI-WHUPJOBBSA-N 330.218 1.960 0 1 EDAF COC(=O)CCN1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437585 JZABYWCQZNPIDH-CQSZACIVSA-N 345.395 1.840 0 1 EDAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1csc(N)n1)[C@@H](C2)C3=O 587451422 OFJZHJQAQLNKBQ-VXJOIVPMSA-N 332.337 1.461 0 1 EDAF COC(=O)[C@@H]1CCc2sccc2[C@]12c1c(cnn1C)CCN2C 963954420 JTXOPFQPHSRBAW-SUMWQHHRSA-N 331.441 1.949 0 1 EDAF CO[C@@]12C[C@]3(CCC4=[N+](C)CCc5cc(O)c(c3c54)O1)CC[C@@H]2O 5698829 YAPXMAINSYHBRI-JVPBZIDWSA-O 330.404 1.691 0 1 EDAF N=C(N)c1ccc(C2=Cc3ccc(C(=N)N)cc3S2(=O)=O)cc1 169318149 TUSGVIMMBQXYEX-UHFFFAOYSA-N 326.381 1.540 0 1 EDAF C=c1[nH]n(C(=O)c2ccc(Cl)cc2)c(=O)/c1=C/c1cccc(O)c1 169715646 LBFVSHDHDDAEDQ-MHWRWJLKSA-N 340.766 1.463 0 1 EDAF CCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C 415608 ARXXSGJBTMSIAN-UHFFFAOYSA-N 345.428 1.531 0 3 EDAF CCc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 6425595 RUSVIBDPIABXDY-NSHDSACASA-N 333.363 1.545 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2)[C@H]1O)Nc1ccccc1 2356288103 WEOBDGZLMXKDSC-FGTMMUONSA-N 341.411 1.726 0 1 EDAF COc1cccc(SC2=C(C)C(=O)NC(=O)[C@H]2COCCO)c1 102816284 WCEILCDOSWQPTH-ZDUSSCGKSA-N 337.397 1.343 0 1 EDAF CC(C)N(C)C(=O)n1cnc(S(=O)(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)n1 101741969 INSZZQSHKBONKI-UTUOFQBUSA-N 326.422 1.549 0 1 EDAF COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@@H](C)CNC2=O 101988547 ANSZYEVHHKJKNE-UVIHATHUSA-N 333.384 1.462 0 1 EDAF COCCNC(=O)[C@H]1CCCN(C(=O)c2ccnc(Cl)c2)CC1 61927885 HKZOIPORGHZKOE-LBPRGKRZSA-N 339.823 1.740 0 3 EDAF CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)nccc32)[C@@H](O)[C@@H]1O 22912963 XDBKDRRIZBSEDB-QJZXMWHDSA-N 338.433 1.022 0 3 EDAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]12 2356857866 SNIMDTMSFUKCLS-NOOOWODRSA-N 332.278 1.354 0 1 EDAF CO[C@H](C(=O)NCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1 45338823 SUDFBASSCNETJY-OAHLLOKOSA-N 343.335 1.622 0 1 EDAF COc1cc([C@H]2Oc3cc(C(=O)O)ccc3O[C@@H]2CO)ccc1O 45340293 HMMMZZGULXPBRP-HZPDHXFCSA-N 332.308 1.972 0 1 EDAF CCCCOC(=O)COC(=O)CNC(=O)c1csc(CC)n1 82072322 ZZALHUXEHHHURM-UHFFFAOYSA-N 328.390 1.322 0 1 EDAF CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 144126657 QYHDEGINTVLDFN-KBPBESRZSA-N 338.429 1.056 0 1 EDAF in-vitro O=C(N[C@@H](c1cccs1)C1CC(O)C1)c1n[nH]c2c1COCC2 230558713 UUCUEFOFULNYAC-RPFQZYLTSA-N 333.413 1.786 0 1 EDAF C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O 96272466 JNZMZFQJGGGBNU-XOKHGSTOSA-N 325.412 1.330 0 1 EDAF O=C(O)CCNC(=O)c1ccc(C(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1 96086557 ZNHOXFODVISWMP-HZPDHXFCSA-N 342.395 1.929 0 1 EDAF in-vitro NC(=O)c1cnn2c1[nH][n+](=O)c1ccc(OCc3cccs3)cc12 377845530 QIZJAFXHVIQRNL-UHFFFAOYSA-O 342.360 1.470 0 1 EDAF Cc1ccc(CN2C[C@@H](O)CN(C(=O)OCC(C)C)CC2=O)cc1 299867092 PVMAVYPYUOEVMK-MRXNPFEDSA-N 334.416 1.793 0 1 EDAF CCCNC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc(C)cc3)C[C@@]23C=C[C@H]1O3 299882480 PUQVVVLXUHBEAI-YZLZLFLDSA-N 340.423 1.803 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2nc(Cl)c[nH]c-2n1 586950083 PENRPPREJDCOCP-UHFFFAOYSA-N 337.792 1.920 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586890682 OKOUKVFRRQCSBK-GJZGRUSLSA-N 328.324 1.621 0 1 EDAF CN(Cc1nc2cc3c(cc2[nH]1)OCO3)S(=O)(=O)c1cccnc1 586928859 MDMOTCLUUYCSIP-UHFFFAOYSA-N 346.368 1.507 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(C(=N)N)cc2[nH]1 586949821 BMFGUZZRLXBLKL-UHFFFAOYSA-N 343.412 1.809 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cc(Br)cnc2[nH]1 586931057 TXHRKMKBGDNDSG-UHFFFAOYSA-N 333.211 1.154 0 1 EDAF CCOC(=O)[C@@H]1CN(C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392482 AIFNVJGFLFGCQQ-UGSOOPFHSA-N 332.400 1.796 0 1 EDAF CC(C)(C)OC(=O)N1CC2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962926645 YIRNRANCKGTOON-LBPRGKRZSA-N 336.363 1.871 0 1 EDAF COc1cc(OC)c(-c2nc(SCC(=O)O)n[nH]2)cc1OC 205428272 NTBBBWFSFLMYGM-UHFFFAOYSA-N 325.346 1.674 0 1 EDAF CCOC(=O)Cn1c(C)nc2nn(Cc3ccccc3)cc2c1=O 1636552 GHJNLIAIJKSOEQ-UHFFFAOYSA-N 326.356 1.513 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2c(-c3ccccc3)noc2C)[C@H](O)[C@H]1O 2356315509 HDGGESHARIAXEV-PYTWLRIVSA-N 346.383 1.137 0 1 EDAF COCCCNC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21 6803219 CBBUFQMPHQKEJI-GFCCVEGCSA-N 342.399 1.602 0 1 EDAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356297615 WTFKJMXCRNGCMR-KSTCHIGDSA-N 329.347 1.076 0 1 EDAF C[C@H](NC(=O)c1cnccn1)c1onc(-c2cccnc2)c1C(=O)O 2356301938 IFHLPVSTAJQKEG-VIFPVBQESA-N 339.311 1.716 0 1 EDAF Cc1c(N2CCNCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 27558363 QAKQFQQOULWPDZ-UHFFFAOYSA-N 327.384 1.753 0 1 EDAF CO[C@@H]1C[C@H]2[C@@H]3[C@H](OC[C@@]3(O)C[C@H]2OC(=O)c2ccc(O)cc2)O1 2356654283 ZRJKDRVMRNEAPD-CTGQQHBGSA-N 336.340 1.034 0 1 EDAF O=C(C=CC=Cc1ccc(O)cc1)NCCc1cc(O)cc(=O)o1 2356723880 WDDXZETYSGHOSC-UHFFFAOYSA-N 327.336 1.979 0 1 EDAF CCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 39632131 XUPGKGUZSBSBIJ-UHFFFAOYSA-N 348.378 1.154 0 1 EDAF COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCC3=O)CN1CC2 135908646 INWWWTILZXHHJN-JYJNAYRXSA-N 345.443 1.325 0 1 EDAF CC[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(CCOC)c2=O)N1 82207362 WGWYQDDOAHYTRW-LBPRGKRZSA-N 334.376 1.066 0 1 EDAF O=C(C1CCOCC1)N1CCO[C@@H]2[C@@H](OCc3ccncc3)CC[C@@H]21 96065735 XCSPAMGKJPVZPE-BZSNNMDCSA-N 346.427 1.783 0 1 EDAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@@H]1C 95661353 FRMXSWSHLIQCAJ-LRDDRELGSA-N 348.447 1.788 0 1 EDAF CCCN(CCC)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618015127 UDYUZAGESJATQS-ZQIUZPCESA-N 332.448 1.843 0 1 EDAF O=C(N[C@H]1CN(c2ncccn2)C[C@H]2CCCO[C@@H]12)c1ccncc1 299843629 VFVUQEYNFHKZIK-OWCLPIDISA-N 339.399 1.285 0 1 EDAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cnc(C)cn2)cc1 653918507 JZNZHEQKGMLKGG-INIZCTEOSA-N 344.396 1.713 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1ccc4c(n1)NC(=O)CO4)[C@@H](C2)C3=O 587440156 OTSZMQUVJBWKLU-BTDLBPIBSA-N 338.319 1.910 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(=O)O)cc2[nH]1 587203548 KZPHSRXVJYKCPJ-LBPRGKRZSA-N 332.360 1.340 0 1 EDAF CCCc1c(O)ccc2c1O[C@@]1(CCNC[C@@H]1C(=O)OC)CC2=O 587483844 MORIHKUXPIOGII-ACJLOTCBSA-N 333.384 1.831 0 1 EDAF CC(=O)NC(C)(C)C[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963547940 CHVJCYMZGOCHHT-SCLBCKFNSA-N 334.416 1.820 0 1 EDAF CN1C(=O)NC(=O)[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1=O 1772603845 WTBQJDFKGHUUMY-QMMMGPOBSA-N 330.127 1.256 0 1 EDAF CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@@H](N2C=CN(C)C=C2)O1 1772597454 MQJCRRHQTMILAS-OAHLLOKOSA-N 334.401 1.505 0 1 EDAF CC(=O)N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(=O)O 13354674 LJHUZQXEGOLVCQ-INIZCTEOSA-N 345.399 1.586 0 1 EDAF biogenic CCCC[C@@H](CO)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1 13648995 GAYKSSWIJAMYBH-NHYWBVRUSA-N 342.386 1.679 0 1 EDAF CC[C@@H]1[C@@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@H]([C@H]2[C@H]5O)N3[C@@H]1O 169292663 CJDRUOGAGYHKKD-LNTVDBDZSA-N 326.440 1.555 0 1 EDAF in-man CN(C)C[C@@H]1[C@@H]2CN(C(=O)c3cc(O)nc4ccc(F)cc34)C[C@@H]21 1857583614 ABJPHNLQDJAIEG-QDMKHBRRSA-N 329.375 1.959 0 1 EDAF O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NC[C@H]1CCCO1 263229 MEBHGGASJBRLSR-CQSZACIVSA-N 345.848 1.940 0 1 EDAF CC[C@@H](C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 1541375 QSYHNDCZGFNRHJ-CYBMUJFWSA-N 348.399 1.271 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@H](O)[C@H](C)C3=O 2356323456 LFJLFBLBXBXDBL-AGBLEPAUSA-N 340.331 1.839 0 1 EDAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)C(C)C)O2)no1 2356287240 FOMBTSARQOOEAI-QEJZJMRPSA-N 326.393 1.044 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nc(CCc2ccccc2)n[nH]1 101759717 DQHOZROFUZRKCF-XOUADPBQSA-N 334.379 1.901 0 1 EDAF CC1CCC(NC(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)CC1 103535221 OYYVCHAHNDRUMG-CYVLTUHYSA-N 333.432 1.214 0 1 EDAF COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@H](O)[C@@H](C)[C@@H]3O 2356422671 RJFZDOXRXVVKBY-OBLMAZJNSA-N 342.347 1.690 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356543196 ICHNWKCNPXYDRV-YGJAXBLXSA-N 334.409 1.036 0 1 EDAF CC1=CC(=O)O[C@@H]2CC[C@@H]3CC=C(COC(=O)[C@](C)(O)[C@@H](C)C1)N32 2356742429 SBROHHBIDHUOIN-FHKFTOANSA-N 335.400 1.888 0 1 EDAF C[C@@H]1c2c(c(C=O)cn2C)[C@H](n2cnc3c(O)ncnc32)C[C@H]1O 2356793525 HIODDSQIKRMOBZ-JMJZKYOTSA-N 327.344 1.140 0 1 EDAF C=CS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@@H](O)CO 61944762 DGEZBYRCWQCTCQ-SNVBAGLBSA-N 340.228 1.622 0 3 EDAF C[C@@]1(COC(=O)c2cc(Br)c[nH]2)C[C@H](C(=O)O)N=CN1 14586823 GIJXHAABQHRBTG-SKDRFNHKSA-N 344.165 1.168 0 1 EDAF biogenic Cc1cc(Br)c2[nH]c([C@@H](N)CP(=O)(O)O)nc2c1 586923633 WKIXFXRUOVHXNH-ZETCQYMHSA-N 334.110 1.811 0 1 EDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(=N)N)cc2[nH]1 586946163 SRHJPSRHZIWZGJ-UHFFFAOYSA-N 347.400 1.465 0 1 EDAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c[nH]c(=N)[nH]c-3n2)c1 586931129 WKMZCGOGISYIDZ-UHFFFAOYSA-N 346.416 1.415 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(N)(=O)=O)cc1)O2 587410672 VQAKWNIAFQAAAP-HNNXBMFYSA-N 332.381 1.931 0 1 EDAF COc1ccc(OC[C@@H](O)CN(C)C)c(CNCc2cnn(C)c2)c1 12431963 ZLBJNANAVIBOSS-INIZCTEOSA-N 348.447 1.020 0 1 EDAF C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O 12915852 CWYMQBSTEBHBJV-NUEKZKHPSA-N 343.427 1.320 0 1 EDAF COc1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1 13815171 IQTSBEAUQMZKIQ-UHFFFAOYSA-N 330.369 1.645 0 1 EDAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)n1 4057470 WZZSDWNFDJVCPR-VZAMPYOESA-N 325.368 1.526 0 1 EDAF Cn1c2ccc(Cl)cc2c2oc(C(=O)Nc3nnn[nH]3)cc(=O)c21 28255899 NOBYHAVBAPMMGW-UHFFFAOYSA-N 344.718 1.704 0 1 EDAF CC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2cncnc2)CC[C@@]1(C)O 2356289104 PNBMXEOSUKVTEI-IPMKNSEASA-N 340.427 1.679 0 1 EDAF CCCCOC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21 27086986 FKIKWQQODHKAMO-LLVKDONJSA-N 337.380 1.360 0 1 EDAF O=C1N[C@H](O)c2c1c1c(c3c2=c2ccccc2=N3)N=c2cc(O)ccc2=1 2356825991 HUTNLVGQKMQIOI-LJQANCHMSA-N 341.326 1.230 0 1 EDAF CS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21 2356871288 XZKLIBPNOFLAOY-IXDOHACOSA-N 349.500 1.309 0 1 EDAF NC[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1 29125806 IJSFSRVZKWNWIN-LBPRGKRZSA-N 349.394 1.607 0 1 EDAF COC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 6824107 YPQBTQYKPYMKFG-MGNBDDOMSA-N 341.367 1.765 0 1 EDAF biogenic COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 72136252 RJZZSCSWVGZKRO-BPUTZDHNSA-N 334.416 1.837 0 1 EDAF Cn1cc(CN2CCN(CCc3ccccc3)[C@H](CCO)C2)cn1 36385823 RZZQRGPIEWHTAW-LJQANCHMSA-N 328.460 1.531 0 3 EDAF COc1cc(OC(F)(F)F)ccc1Nc1nc2nonc2[nH]c1=O 1911579503 ILUQTNWGXCMYKG-UHFFFAOYSA-N 343.221 1.957 0 1 EDAF CC(=O)OC[C@]1(O)C=Cc2c(cc3oc(C)cc(=O)c3c2O)OC1 238738937 XKORDWHNRQVDKB-QGZVFWFLSA-N 332.308 1.507 0 1 EDAF [O-][n+]1nc2c(I)cnn2c2cc(Cl)ccc21 95573424 JQGBOYBINJCVKR-UHFFFAOYSA-N 346.515 1.774 0 1 EDAF Cc1c(Br)cnc2[nH]c(CCS(=O)(=O)N(C)C)nc12 586930253 IRPFESKWLHRKQL-UHFFFAOYSA-N 347.238 1.463 0 1 EDAF Nc1ccc2c3c1[C@]1(C=C(CN4CCCC4)OCC1=O)N(CC3)C2 962959804 QEPMNCXVCGLPQN-LJQANCHMSA-N 325.412 1.415 0 1 EDAF C[C@@]1([C@@H]2CC2(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963222652 ZOCRQBWGSNEDSN-USXUVBGUSA-N 336.342 1.038 0 1 EDAF O=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1 5594800 ZANYMBSKGFGGCY-UHFFFAOYSA-N 335.574 1.899 0 1 EDAF Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 13517038 GCGMPWGQRXTVMA-KUCCMMOJSA-N 343.379 1.983 0 1 EDAF O[C@H]1C=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](O)C=CC21Oc2cccc3cccc(c23)O1 14958773 VSMSWBOTOMYLOD-ZXGKTVMQSA-N 338.359 1.762 0 1 EDAF O=C(O)[C@H]1C[C@H]2C[C@@H](c3ccc(-c4nn[nH]n4)cc3)CC[C@@H]2CN1 169301073 SXLQOFYKBAOYAZ-GBJTYRQASA-N 327.388 1.813 0 1 EDAF NCCNC(=O)C(CN)(Cc1ccccc1F)Cc1ccccc1F 1857602922 AEJDWIKCZXWLCN-UHFFFAOYSA-N 347.409 1.770 0 1 EDAF C[C@H](O)C1=CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@@H]3CO 2356336495 NMUKCVFYBRHDBC-MBPYSJLFSA-N 340.423 1.250 0 1 EDAF C[C@@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1 28755871 YBVHNIFPQHXKEI-WMZOPIPTSA-N 342.439 1.763 0 1 EDAF Cn1cc(-c2cnn3c(NCCO)cc([C@@H]4CCCNC4)nc23)cn1 66104479 AJHKGIAMVILSQC-GFCCVEGCSA-N 341.419 1.001 0 1 EDAF C[C@@H]1C(=O)N(C(=O)CCO)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 29471377 XUZCRYUFMYDBMF-NOLJZWGESA-N 346.383 1.153 0 1 EDAF COc1ccc(CNC[C@@H]2COCc3nc4cccnc4n32)cn1 2356298829 DZVXGGHZTINHDF-CYBMUJFWSA-N 325.372 1.696 0 1 EDAF NC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2 35017878 APAVSBDDVLUPIF-UHFFFAOYSA-N 326.270 1.327 0 1 EDAF in-vitro CC(=O)N1c2c(O)cccc2[C@]23CCN4CCC[C@](O)(CC[C@H]12)[C@H]43 13373728 UKIKURKRXHZGBX-DSLXNQLJSA-N 328.412 1.758 0 1 EDAF biogenic C[C@@]12[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]1C1=CC(=O)OC1=C[C@H]2O)C[C@]4(O)CO 14409938 VUAWQNCRJHARRV-GUKZQFPSSA-N 346.423 1.674 0 1 EDAF biogenic C[C@H]1O[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(N)nc1=O 40639575 CTICJGZXKHCHST-GAJTVXKRSA-N 349.318 1.082 0 1 EDAF OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O 40568667 DHIRWYWNYOUQKC-PXTPFGJHSA-N 344.407 1.296 0 1 EDAF CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C)cc12 299862860 KDWOXEFIHWAUCY-UHFFFAOYSA-N 325.328 1.792 0 1 EDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587236368 VKRHTWZVRGUOKZ-NKWVEPMBSA-N 338.161 1.873 0 1 EDAF N[C@]1(c2nc3cccc(I)c3[nH]2)CCOC1 587248242 JDSWIYWNXDAVIJ-LLVKDONJSA-N 329.141 1.742 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc(SC)cc3[nH]2)CC1 586955002 CKWKJWJGAHDKMW-UHFFFAOYSA-N 340.474 1.928 0 1 EDAF NC(=O)[C@@H](N)CCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988088 YHAGLYCVJHVHER-AWEZNQCLSA-N 347.374 1.897 0 1 EDAF CN1C(=O)C[C@@H]2CN[C@](C)(c3cnc(S)nc3O)c3cccc1c32 963026871 NLDKEOWQWIYUSP-XLFHBGCDSA-N 342.424 1.788 0 1 EDAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1ccc2c(c1)OCO2 169690552 KBWWCTQIGNTNHK-KBPBESRZSA-N 328.328 1.882 0 1 EDAF O=C(OCc1cn(Cc2ccccc2Cl)nn1)N1CCOCC1 203463082 WWKDNQFTUOVGFN-UHFFFAOYSA-N 336.779 1.949 0 3 EDAF COc1ccc(CO)c(-c2nc(=N)[nH]c(=NCc3ccccc3)[nH]2)c1 1857597382 RZNZIJUMOZHEHV-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF Cc1ccc2c(c1)N(CCC(=O)NC[C@H]1CCCO1)C(=O)[C@H](C)O2 423219 VJMZQLGOFMMVKW-UONOGXRCSA-N 332.400 1.794 0 1 EDAF COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c1 3814997 ZDNUKWMRTYMTLS-UHFFFAOYSA-N 341.375 1.238 0 1 EDAF O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1ccccc1 103199514 PCDCKGDFYJCPED-AWEZNQCLSA-N 326.377 1.821 0 1 EDAF CC(C)c1nccc(C[C@@H]2[C@H](NC3CCOCC3)C[C@H](O)[C@H]2CO)n1 2356289741 YOIKGZKBCVULBD-FJIDUMEYSA-N 349.475 1.269 0 1 EDAF NC(=O)c1nn(-c2ccc(C3=NCC=N3)cc2)c2c1ccc1[nH]ncc12 28122269 BHBIHSQEXUFLCT-UHFFFAOYSA-N 343.350 1.832 0 1 EDAF CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC 2356298538 JYALQCAPSTWMMV-ARFHVFGLSA-N 342.553 1.149 0 1 EDAF COc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@@H]1O 2356503884 XMNNGVMBGVEXTO-DIECFANBSA-N 328.368 1.098 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2OC)C1 61895396 DEGHSJOQOJQATE-SFHVURJKSA-N 334.416 1.700 0 3 EDAF COc1cc2c(cc1OC)=CN1CCc3ccc(OC)c(O)c3[C]1C=2 2356870888 HONQNQYSOHGZHP-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF CC1(C)OC(=O)C=C(C[C@@H]2NS(=O)(=O)O[C@H]3CCCC[C@H]23)O1 36383255 BVEBOBWBTBRQSZ-WOPDTQHZSA-N 331.390 1.362 0 3 EDAF Cn1c(=O)oc2cc(N3C[C@]4(CN5CCC4CC5)OC3=O)ccc21 40567418 SGNGFUPCUAOBDN-KRWDZBQOSA-N 329.356 1.553 0 1 EDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(N)=O)cs2)c1 82083335 JRWDZDYOPAHRHP-MRVPVSSYSA-N 335.385 1.431 0 1 EDAF Nc1nc(SC2CCCC2)c2ncn(/C=C3/CC3(CO)CO)c2n1 84669737 CJRIOIMRXVIPDW-POHAHGRESA-N 347.444 1.659 0 1 EDAF O=C(NC[C@H]1OC[C@H]2CCN(Cc3ccco3)C[C@H]21)c1ccnnc1 299843058 LQIBPFVUIVXEKD-DJIMGWMZSA-N 342.399 1.337 0 1 EDAF COc1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2cn1 586937289 YCEPBHYLWYDBJA-UHFFFAOYSA-N 335.389 1.648 0 1 EDAF Nc1nc(O)c2nc(-c3cc(Br)cc(C=O)c3)[nH]c2n1 586982261 JDJVWEMVQIBIRS-UHFFFAOYSA-N 334.133 1.883 0 1 EDAF O=C(/C=C/C(=O)N1CCC=C(Cl)C1=O)N1CCC=C(Cl)C1=O 1772643424 UWONCPGAZTUXGP-AATRIKPKSA-N 343.166 1.306 0 1 EDAF CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccccc2[nH]1 1857641667 AYNKQDPXBTZWJD-AWEZNQCLSA-N 341.371 1.510 0 1 EDAF C=C1C[C@H](OC(=O)[C@H](C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 13326228 YFICNKRLHQKVEG-HSXSFOCCSA-N 348.395 1.138 0 1 EDAF Cc1cccc(CN2CCN3C(=O)N(Cc4ccccn4)C[C@@H]3C2)n1 2356300607 NUUGVGYFEDGRJE-SFHVURJKSA-N 337.427 1.907 0 1 EDAF CCOC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1 1716883 SSAWFAVABXUGJA-UHFFFAOYSA-N 339.359 1.373 0 1 EDAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccco2)C1 4612122 OUXTVBMCJDBIQN-MGPQQGTHSA-N 338.404 1.176 0 1 EDAF COC1=C(OC)[C@](O)(CCn2ccnc2)N(Cc2ccccc2)C1=O 103275971 UNSLWSGQZVHUAN-GOSISDBHSA-N 343.383 1.509 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)cc1 25996700 FZAMILIUEMQPJE-GFCCVEGCSA-N 333.365 1.695 0 1 EDAF O=C(NCc1ccc(F)cc1F)c1cc2cccnc2n(O)c1=O 103253123 VLKPQQHJINFIPV-UHFFFAOYSA-N 331.278 1.842 0 1 EDAF NS(=O)(=O)c1cc2c(=O)n(Cc3ccco3)ncc2cc1Cl 28097903 YKUZTYGCLBUOJA-UHFFFAOYSA-N 339.760 1.339 0 1 EDAF COc1cccc(C(=O)Nc2nnn(Cc3c(C)noc3C)n2)c1 115732237 XWLYBRYGAXCWCE-UHFFFAOYSA-N 328.332 1.587 0 1 EDAF O=C(Nc1cccs1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1 61927013 KTGBGXGQKMBSHT-BIIVOSGPSA-N 342.402 1.427 0 3 EDAF COc1cc(C(=O)O[C@@H]2C[C@H]3C[C@H](O)[C@@H](C2)N3)cc(OC)c1OC 13375089 QSSMPCOINVZTOL-LOWDOPEQSA-N 337.372 1.123 0 1 EDAF biogenic Cn1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1 84689581 HWPSHUSYXFAEGR-FIDNZITISA-N 343.366 1.181 0 1 EDAF CCOC(=O)c1c(C)csc1NC(=O)C[C@@H]1SC(=N)NC1=O 45288724 WZMHVWNGTNWRCE-ZETCQYMHSA-N 341.414 1.728 0 1 EDAF COc1cc(C(=O)NC(=O)c2cc(OC)c(O)c(OC)c2)ccc1O 238746043 SJYZTZFGPQIGPH-UHFFFAOYSA-N 347.323 1.694 0 1 EDAF CNC[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@@H]1C 95662471 IMEZDPONTFBGMU-SWLSCSKDSA-N 348.447 1.905 0 1 EDAF CC(C)Oc1cc2c(cc1NC(=O)c1ccncn1)n(C)c(=O)n2C 653822806 FUVVWZHMXASIIY-UHFFFAOYSA-N 341.371 1.707 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(O)c2[nH]1 586930866 UUAYHIPAJIXEDR-UHFFFAOYSA-N 333.369 1.803 0 1 EDAF COc1cccc2c1N[C@H](O)[C@H]1CC(/C=C/C(=O)N(C)C)=CN1C2=O 5957228 OQMYRVPMCIOFHL-CDRJOZRASA-N 343.383 1.182 0 1 EDAF in-vitro N=C(N)c1ccc2c(c1)C[C@@H](C(=O)NCCCCCCC(=O)O)O2 13764979 FXUOCFHTMLXCOE-AWEZNQCLSA-N 333.388 1.425 0 1 EDAF Cc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccncc3)C(=O)C[C@@H]12 206390435 GNPHOBKTYSDXGA-CQSZACIVSA-N 335.363 1.995 0 3 EDAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccco2)C1 4545976 OTWSWXJZAPERMY-BFHYXJOUSA-N 338.404 1.176 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cccc(F)c3)[C@H]2O)c1 2356294235 ATFZCTUDMSSPIU-HMDCTGQHSA-N 333.363 1.146 0 1 EDAF CCOC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2NCCNC(=O)c1ccccc1 103227197 PFCSPMLKJFWOCM-FVQHAEBGSA-N 345.443 1.873 0 1 EDAF CCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 28099756 ANSRIYMZFWTOQT-ZOBORPQBSA-N 333.340 1.680 0 1 EDAF O[C@@H]1C[C@@H]2C=C3OCOC3=C[C@@H]2[C@H]2NCc3c(ccc4c3OCO4)[C@H]12 2356707916 AZJZRWLMABBQMB-FQRABUDNSA-N 341.363 1.753 0 1 EDAF O=C(O)CC[C@]1(C(=O)O)NC(C(=O)O)=Cc2c1[nH]c1ccccc21 2356795541 MEVXYSSAOPYUBB-INIZCTEOSA-N 330.296 1.341 0 1 EDAF CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)c2cccnc12 36095856 JFVOLJALQSNVPW-UHFFFAOYSA-N 349.456 1.960 0 1 EDAF Cc1ccc(-c2nc(C(=O)NCC(=O)N3CCCNCC3)co2)cc1 82072113 SIFARWCHJFDKMU-UHFFFAOYSA-N 342.399 1.202 0 1 EDAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C[C@H](N)C(N)=O 587623521 UVZKNMXFGJILAC-VIFPVBQESA-N 336.193 1.470 0 1 EDAF O=C(NCc1ccco1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652118 LHNFLBYEOPERAP-UHFFFAOYSA-N 331.715 1.600 0 1 EDAF Nc1nc(=O)n([C@@H]2CCCS2)cc1S(=O)(=O)c1ccccc1 206996779 IVGOWQUCCNANLJ-LBPRGKRZSA-N 337.426 1.684 0 1 EDAF CCOC(=O)C1CCN(C(=O)CNc2ccc3c(c2)OCO3)CC1 1857773640 FUCHKQRVBGADLD-UHFFFAOYSA-N 334.372 1.629 0 1 EDAF Cc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1 104192344 YVDVYEIPNBGBAW-UHFFFAOYSA-N 340.364 1.712 0 3 EDAF CC(C)(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] 101101778 KHMCTYBKZNXDGH-UHFFFAOYSA-N 345.447 1.697 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2F)[C@@H]1O)C1CCCC1 2356287752 PNODSLVOBDKLBN-IKGGRYGDSA-N 336.407 1.350 0 1 EDAF O=C(C1CCOCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26178283 BYGHZELJPPDZOW-QGZVFWFLSA-N 328.412 1.771 0 1 EDAF Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911571468 DLNQDVXAHZSAQH-CWTRNNRKSA-N 342.418 1.780 0 1 EDAF O=C(N[C@@H](Cc1ccccn1)C1CC(O)C1)c1n[nH]c2c1CCCC2 230524617 ADKWVECVMRYKPV-AJUCZRQESA-N 340.427 1.796 0 1 EDAF C/C=C1\[C@H]2C(C(=O)OC)=C3Nc4ccccc4[C@]34CCN(C[C@@H]2O)[C@H]14 238779567 CNUNGQDJKFDEQI-VZUOHLDASA-N 338.407 1.802 0 1 EDAF COCCO[C@H]1CCN(C(=O)c2ccno2)[C@H]1Cc1ccncc1 96069996 JBCKDTKLGLAYJV-GJZGRUSLSA-N 331.372 1.558 0 1 EDAF O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(OC(F)(F)F)cc1 98209550 OMXOEMCOOCDBTO-UHFFFAOYSA-N 344.245 1.445 0 1 EDAF in-vitro CCOC(=O)[C@@H]1C(=O)CC(=O)[C@H](C(=O)OCC)[C@H]1c1ccc(O)cc1 263591375 YREWCCCAPNMOJS-MUJYYYPQSA-N 348.351 1.376 0 3 EDAF COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1O 32286536 LLSADFZHWMEBHH-CKFHNAJUSA-N 329.396 1.730 0 1 EDAF biogenic Cc1[nH]nc(O)c1[C@@H](c1cccc(O)c1)c1c(O)nc(O)nc1O 653758599 BUAZQRRLOVBAOT-SNVBAGLBSA-N 330.300 1.216 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2nc(Cl)c[nH]c-2n1 586951789 ZOKJANPRROTMQW-UHFFFAOYSA-N 344.809 1.761 0 1 EDAF N=c1[nH]cc2nc(-c3cnn4cc(Br)cnc34)nc-2[nH]1 587009008 RABUZBXUMNDETA-UHFFFAOYSA-N 331.137 1.189 0 1 EDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)O)(C(=O)O)N1 587825825 FPNLJYRLTMBAHE-DAZKTRTLSA-N 346.152 1.877 0 1 EDAF CNC(=O)c1nc[nH]c1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587875694 KXKNILVUXYAHGW-UHFFFAOYSA-N 327.275 1.566 0 1 EDAF COC1=COC(CO)=C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962935154 ZALUSTPZQORFQR-GOSISDBHSA-N 330.384 1.124 0 1 EDAF CN1C(=O)NC(=O)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)C1=O 1772610125 LBSKROCSUANXBX-SSDOTTSWSA-N 330.127 1.256 0 1 EDAF NC(=O)c1c[nH]c2nccc-2c1NC1C2CC3CC1CC(C2)C3O 1857547422 TUILFXWQRBKSAW-UHFFFAOYSA-N 326.400 1.821 0 1 EDAF CC1=C2[C@H](C[C@@H]3[C@](O)(CC[C@@H]4C(C)(C)C=C[C@H](O)[C@@]34C)[C@@H]2O)OC1=O 2356340163 IVCGFOIEZRIEQF-AMUNZIRISA-N 348.439 1.713 0 1 EDAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N[C@H]2CCCC[C@@H]2O)cc1 4043617 WZQHMUCVIYVOPX-BXWFABGCSA-N 345.443 1.913 0 1 EDAF C[C@]12C[C@H]3O[C@@H](O1)[C@@H]1[C@@]45C[C@@H](O)C[C@@]6(C)CN7[C@@H](C[C@@]1(C2)[C@@H]3[C@@H]74)[C@@H]56 103560235 OYMGHIKGYDALDD-MIMIIIHESA-N 329.440 1.760 0 1 EDAF biogenic,in-vitro COCCN1C(SCC(N)=O)=NN/C1=C1\C=Nc2ccccc21 100455215 WNWZRWGVZKOLKA-KAMYIIQDSA-N 331.401 1.112 0 3 EDAF CCO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 2356450196 KUFPZVJSFSQILK-HVNFFKDJSA-N 334.409 1.069 0 1 EDAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(=CC)CO)[C@H]12 2356556576 GOENJWUGVSLZDQ-HZPDHXFCSA-N 335.400 1.361 0 1 EDAF COCC(=O)[C@H](C(=O)OC)[C@@H](CCc1ccccc1)NC(=O)OC 72136614 RCBAHEUGKIESCC-UKRRQHHQSA-N 337.372 1.349 0 1 EDAF CC(C)(C)c1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@H]3[C@H](O)[C@H](O)CN32)cc1 87722493 PKZGDTMZYSPKOW-SIZVQLJJSA-N 347.455 1.486 0 1 EDAF CC[C@H](CO)NC(=O)Nc1ccc(NC(=O)N[C@H](CC)CO)cc1 96909346 COJGGVSULFNSBX-VXGBXAGGSA-N 338.408 1.471 0 1 EDAF CS(=O)(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 95560848 RCZUFNDVXLBQOV-INIZCTEOSA-N 349.408 1.811 0 1 EDAF O=C(c1ccccc1)n1c(=O)ccn(CCCN2CCCCC2)c1=O 299823387 FROFIHQADRLMHQ-UHFFFAOYSA-N 341.411 1.575 0 1 EDAF CC(C)(C)n1nnc2c1CC[C@@H](c1nc(N3CCOCC3)no1)C2 653751512 DOMGNCULJRFQNG-LLVKDONJSA-N 332.408 1.525 0 1 EDAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(-n3cnnn3)cc2[nH]1 587249047 FINUTPQKYOYGHW-UHFFFAOYSA-N 335.327 1.410 0 1 EDAF NS(=O)(=O)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587089211 ZXRHAUQLNVPVPW-MRVPVSSYSA-N 342.371 1.960 0 1 EDAF O=C1CSC[C@@H](c2nc3c(F)cnc(Br)c3[nH]2)N1 587044140 PWAZPVFAWQBBMI-YFKPBYRVSA-N 331.170 1.764 0 1 EDAF COC(=O)C(=O)[C@@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445227 XTXLUWDHJYMOMP-VNBZBWLYSA-N 330.336 1.724 0 1 EDAF CC(=O)Nc1cccc(C(=O)Cc2ccc3c(O)nc(O)nc3n2)c1 587556760 ZTXGPGHYAUGKBJ-UHFFFAOYSA-N 338.323 1.820 0 1 EDAF N=c1[nH]c2nc(/C=C/S(=O)(=O)c3ccccc3)nc-2c(Cl)[nH]1 586924210 LHZSIYLFBAGMPL-VOTSOKGWSA-N 335.776 1.815 0 1 EDAF CN1C(=O)C[C@H]2CN[C@H](c3cnc(S)nc3N)c3cccc1c32 963034208 QVMASLGMFDYNQN-RTHLEPHNSA-N 327.413 1.490 0 1 EDAF C=CC(=O)N1CC(NC(=O)COc2ccc(Br)cc2)C1 1857565274 WIQIKDAXZVSWHZ-UHFFFAOYSA-N 339.189 1.341 0 1 EDAF CC(=O)NCCC(=O)NCc1cccnc1Oc1ccc(C)nc1 12307559 FYHCAYWTZCSFDM-UHFFFAOYSA-N 328.372 1.720 0 1 EDAF O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2c1ncn2CCO 13740079 HYRNWJJFRFEJQZ-UHFFFAOYSA-N 339.277 1.874 0 1 EDAF C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@@]2(O)C1 14724598 NNTVQEYUUGBASA-YTQUADARSA-N 342.347 1.766 0 1 EDAF biogenic CN(Cc1nc2ccccc2[nH]1)C[C@@]1(O)CCCN(CC2CC2)C1=O 15066386 XJAYBKZDEXSFRK-IBGZPJMESA-N 342.443 1.758 0 1 EDAF O=c1[nH]c2ccc(N3CCC[C@@H](O)C3)nc2nc1Cc1ccccc1 232998 CBZWTNMTHHITPQ-CQSZACIVSA-N 336.395 1.870 0 1 EDAF CCOC(=O)[C@@H]1CN(Cc2ccc(Br)cc2)C(=O)C1=O 1534034 UOONIESLBOKKPY-LLVKDONJSA-N 340.173 1.540 0 1 EDAF COC(=O)c1c(O)ccc2c1[C@@]1(Cc3ccccc3C1=O)[C@H](O)O2 1663076 NYBWDQJIAPXAOO-QZTJIDSGSA-N 326.304 1.566 0 1 EDAF CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C 4057585 VPPCFJCLOVLSEM-UHFFFAOYSA-N 343.412 1.573 0 3 EDAF CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1 4061441 QYBSDIAHOIUVJA-UHFFFAOYSA-N 349.803 1.610 0 1 EDAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356391619 VMKFTOAHDZMSMX-FZNKHGCOSA-N 345.443 1.928 0 1 EDAF CCCCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356854536 RPVCGEQIMSTRTM-XOKHGSTOSA-N 331.464 1.610 0 1 EDAF CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)NCCO 5433735 KUWBZKWSPZTVKI-ZFWWWQNUSA-N 336.407 1.813 0 1 EDAF biogenic COc1ccc2sc3c(c2c1)NC[C@@H](CN1CCOCC1)NC3=O 43061009 WYNKVGUYVKMILG-NSHDSACASA-N 347.440 1.766 0 1 EDAF NC(=O)c1cccc2[nH]n(C3CCN(Cc4ccco4)CC3)c(=O)c12 146718227 FRGMDGKFVLOUCT-UHFFFAOYSA-N 340.383 1.859 0 1 EDAF CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)CC)C2 95794204 RPQIZYXBPKXSPF-WBVHZDCISA-N 345.443 1.557 0 1 EDAF O=C(O)CNCCNCc1nc2cccc(Br)c2[nH]1 587229041 MCIJBBKWTQHWBD-UHFFFAOYSA-N 327.182 1.089 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc(Br)ncc2[nH]1 586943076 VBPZRODVKPSHIG-UHFFFAOYSA-N 347.238 1.592 0 1 EDAF CC1=C2[C@H](C[C@H]3[C@](O)([C@@H](O)C[C@H]4[C@@]5(C)C[C@H]5CC[C@]43C)[C@@H]2O)OC1=O 13430412 OGQHKGNLUBCRDN-BKCUNCSASA-N 348.439 1.547 0 1 EDAF biogenic CC(C)CSC[C@@H]1C[C@@H](n2cnc3c(N)nccc32)[C@@H](O)[C@@H]1O 169290146 YWYVJYYRPPJEDC-QMGNLALYSA-N 336.461 1.686 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1 2356286897 AZPOASJDRNAJFN-VQHPVUNQSA-N 328.416 1.001 0 1 EDAF O=CNC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 27324121 HPSAAWFFBWOMSF-JQWIXIFHSA-N 335.335 1.258 0 1 EDAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2COC[C@H]1Cc1[nH]ncc12 58482461 RGUPYBOUXQTOCS-QMTHXVAHSA-N 339.804 1.750 0 1 EDAF c1ccc(N2CCN(c3nn4nnnc4c4ccccc34)CC2)nc1 20178342 YZIAVVXCDUUPQI-UHFFFAOYSA-N 332.371 1.394 0 1 EDAF CCCCCC[C@@H]1CC[C@@H]2OC(=O)CC[C@H](O)[C@@H](O)C=C[C@@]2(O)O1 2356721079 SUTLNXDRSYQRIT-AAEZLKGMSA-N 342.432 1.808 0 1 EDAF O=C(Cc1ccccc1)NCCNC[C@@H](O)COc1ccc(O)cc1 26944210 CLGICYOFYFQAHC-QGZVFWFLSA-N 344.411 1.080 0 1 EDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)COc2ccccc2)C1 61926043 ZLDMEKUOLDMSJF-GOSISDBHSA-N 334.416 1.457 0 3 EDAF COc1cc(OC)cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1 220202527 RNGJGVJRXWNEKO-YVEFUNNKSA-N 334.416 1.744 0 1 EDAF C[C@@H](O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 95582882 ZUFQIKZXWBKSQX-PHEKWQANSA-N 342.351 1.880 0 1 EDAF CCOC(=O)N1CCN([C@H](C(=O)NC2CCCC2)C(C)C)CC1 95602369 CFZQZYJEADPAPA-HNNXBMFYSA-N 325.453 1.844 0 3 EDAF CC(C)Nc1c(C(N)=O)nnc2cc(N3CCN(C)CC3)ccc12 95586450 JSGNHFVUNFUTOO-UHFFFAOYSA-N 328.420 1.301 0 1 EDAF COc1ccc(C[C@@H]2CCc3cnnn3COCCNC2=O)cc1 95663452 WNWTXNKEOJRPRF-AWEZNQCLSA-N 330.388 1.182 0 1 EDAF CSc1ncc2c(n1)-c1c(c(C(N)=O)cn1C1CCNCC1)CC2 144859807 QZODUKPIHBQCBB-UHFFFAOYSA-N 343.456 1.789 0 1 EDAF CC[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N1C(=O)CCC1=O 473130312 KNCDNNCVTDCTKU-AWEZNQCLSA-N 347.390 1.402 0 1 EDAF O=C(c1cnccn1)N1CCN2C[C@H](OCc3ccccc3)C[C@@H]2C1 299843690 WNSGDMWOSIFODZ-IAGOWNOFSA-N 338.411 1.592 0 1 EDAF Cn1cc(CN2C[C@H]3COC[C@H](C(=O)Nc4cccnc4)[C@@H]3C2)cn1 299843465 RYMLPNNTARZFPC-UAGQMJEPSA-N 341.415 1.148 0 1 EDAF Oc1nncc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12 586967286 SWTGHBJQYDSBQR-UHFFFAOYSA-N 327.329 1.796 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)cncc3[nH]2)n(C)c1 586946651 BOAJDZZZYBIIHV-UHFFFAOYSA-N 325.781 1.525 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccnc(O)c2[nH]1 586930120 MEPSCCAHJXWJCI-UHFFFAOYSA-N 334.357 1.198 0 1 EDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(N)c(N)cc2[nH]1 586949909 GHKUTNPCYPZBTM-UHFFFAOYSA-N 331.401 1.690 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc(C3=CCNCC3)c(F)cc2c1=O 13651581 CBHVQNBRMQPDQO-UHFFFAOYSA-N 329.331 1.945 0 1 EDAF NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2S)cc1 14947490 UGDACHDXSPSRPW-UHFFFAOYSA-N 336.438 1.595 0 1 EDAF COC(=O)c1ccc(CNC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1 169311742 ADAWEUHCYBVIDX-IMJJTQAJSA-N 343.379 1.845 0 1 EDAF CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O 169699056 ODWDXVCOMQAWIP-UHFFFAOYSA-N 342.399 1.998 0 1 EDAF CCSC(=O)N[C@@H]1C(=O)N2C(c3nc(C)no3)=C(C)CS[C@H]12 1857597823 BPFHQEWULUUXOY-PRHODGIISA-N 340.430 1.855 0 1 EDAF CNCC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccccc21 11638 JZFRRRXZTKOYFG-UHFFFAOYSA-N 331.397 1.709 0 1 EDAF Cc1nccc(C[C@@H]2[C@H](NCc3ccccc3F)C[C@@H](O)[C@H]2CO)n1 2356288810 LHMPQCKHZWTQGB-RNIPGJKVSA-N 345.418 1.614 0 1 EDAF Cn1ccnc1[C@H]1Nc2cccc3c(=O)[nH]nc(c23)[C@@H]1c1nccn1C 118617414 OVSNPTZKZPHLSC-ZFWWWQNUSA-N 347.382 1.689 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC2CCC(F)(F)CC2)[C@H]1O 2356542999 IUBJWACNLSXOSV-QMIVOQANSA-N 343.374 1.385 0 1 EDAF CN1O[C@@](C)(CC(=O)N2CCOCC2)N=C1c1cccc(Cl)c1 74373280 NDHYMOBHMUDIHV-INIZCTEOSA-N 337.807 1.929 0 3 EDAF C[C@H](OC(=O)NCCCN1CCOCC1)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2 36388060 MCXKANHGXMOFDU-JKQORVJESA-N 342.436 1.508 0 3 EDAF Nc1ccccc1-c1nnc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)o1 43015360 YKRSFVGMYWINDW-LSDHHAIUSA-N 336.351 1.707 0 1 EDAF Cn1c(COc2ccc(Cl)cc2)nc(N2CCNCC2)cc1=O 45302985 RWGCYLODRURZTG-UHFFFAOYSA-N 334.807 1.422 0 1 EDAF Cc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)[nH]c2c1 84759374 BKULCUVBRGHVMM-UHFFFAOYSA-N 325.372 1.382 0 1 EDAF CN(C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccccn1 40520916 PNZDSJFLAUMOCF-UHFFFAOYSA-N 345.380 1.605 0 1 EDAF Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCC2)n(C)c1=O 95580022 QOINXGOUPLMRDH-UHFFFAOYSA-N 331.420 1.367 0 1 EDAF COc1cc2c3c(c1)O[C@H]([C@@H]1CN(C)N[C@@H]1C(F)(F)F)[C@@H](C2)C3=O 587422550 OLUGHVYCUHAYNK-CHPZLBCBSA-N 342.317 1.808 0 1 EDAF CCOC(=O)[C@H]1CN(CC)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392823 DMYVIOOWGOPROR-KZULUSFZSA-N 346.383 1.323 0 1 EDAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(N)ccnc3[nH]2)s1 587024291 SXGAHLJJXMRXSQ-UHFFFAOYSA-N 347.404 2.329 0 1 EDAF O=C1CSC[C@H](c2nc3c(F)cnc(Br)c3[nH]2)N1 587044139 PWAZPVFAWQBBMI-RXMQYKEDSA-N 331.170 1.764 0 1 EDAF CS(=O)(=O)/C=C/c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586925994 LLWOMQHQBBOAGG-NSCUHMNNSA-N 326.687 1.992 0 1 EDAF CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCC1 208726598 JASHDDQTMPPYAM-UHFFFAOYSA-N 331.424 1.844 0 1 EDAF CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCCC3)CC1 5146764 BJFVXFKBLJNOFG-UHFFFAOYSA-N 334.420 1.499 0 3 EDAF COc1cc2c(cc1OC)[C@H](C)N(Cc1cnc(N)nc1N)CC2 13520508 CUCBSCJBDZZPNK-JTQLQIEISA-N 329.404 1.778 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)C=C[C@@H](O)[C@@]2(C)[C@@H]13 14611997 SGGXTZRLYNJTNB-ZVXCOOMCSA-N 346.379 1.547 0 1 EDAF CNc1cccc2c1C(=O)[C@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@@H]1C2 2356323870 FRHIEXGDYQMFJP-WBMJQRKESA-N 342.395 1.826 0 1 EDAF CN(C)C[C@@H]1O[C@@H](Cc2cc(CN3CCCCC3)on2)CC[C@@H]1O 2356301270 SQAIKHUDACAJSL-NJAFHUGGSA-N 337.464 1.673 0 1 EDAF Cc1ccc2nc3c(O)n(CC(=O)N4CCN(C)CC4)ncc-3c2c1 101799627 MBIROMZVHLYJTL-UHFFFAOYSA-N 339.399 1.324 0 1 EDAF CCCSC1=N[C@@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103000861 OQUXGKRUOORGCH-FRRDWIJNSA-N 346.408 1.889 0 1 EDAF CSCC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 28654900 HZQFHGHDMJCTRE-ZFWWWQNUSA-N 329.425 1.673 0 1 EDAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@]2(O)CO[C@@H]3OCC[C@H]1[C@@H]32 2356506422 KPWKPPYUQLHPDZ-SSGTUYFUSA-N 332.352 1.461 0 1 EDAF COc1cc(Cc2nc3c(N)ncnc3n2C)cc(OC)c1OC 27762892 YIKNMZDUVOXNMM-UHFFFAOYSA-N 329.360 1.562 0 1 EDAF COc1ccc(S(=O)(=O)n2cc(C(N)=O)c3ccccc32)cc1 64622536 OIKXUUUQQMKFDR-UHFFFAOYSA-N 330.365 1.986 0 1 EDAF N[C@@H](CNC(=O)c1cc2c(Br)cccc2s1)C(=O)O 43118362 QLPRPKXLQYASJA-QMMMGPOBSA-N 343.202 1.806 0 1 EDAF COC(=O)[C@H](CO)NC(=O)c1cnc2ccc(Cl)cc2c1Cl 40379433 PVGSUOPYIJQHBS-NSHDSACASA-N 343.166 1.805 0 1 EDAF Cn1cc(N)c(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)n1 96938686 XZLVDCWPHCCGEW-JVXZTZIISA-N 331.298 1.255 0 1 EDAF NCc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 95583176 HQKDMILMAHDZPF-HOCLYGCPSA-N 327.340 1.286 0 1 EDAF CCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 95590371 USPXAEGBBUYQCA-UHFFFAOYSA-O 341.261 1.037 0 1 EDAF CC(=O)N[C@@H]1CO[C@H]2[C@@H](n3cc(CC4CCCCC4)nn3)CO[C@@H]21 36367495 OLMHKEURYQJLTO-TWMKSMIVSA-N 334.420 1.244 0 1 EDAF biogenic Nc1cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2cn1 587126881 HBOVRRCDWWOLFK-UHFFFAOYSA-N 343.290 1.896 0 1 EDAF COc1cc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)ccn1 587556673 CKQINQIIJFIFAB-UHFFFAOYSA-N 328.284 1.134 0 1 EDAF COc1cc2c3c(c1)O[C@](/C=C\N(C)C)(C(OC)OC)[C@@H](C2)C3=O 587426839 BMDHUJRAQOUUSQ-YUOHEPSRSA-N 333.384 1.876 0 1 EDAF COc1ccc2c(c1OC)C1(CCS(=O)(=O)CC1)N(C)[C@H](C)C2 962618910 FGECYQUMXQHSST-GFCCVEGCSA-N 339.457 1.984 0 1 EDAF C/C1=C\C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 6030534 KUYRTCOXLIWTED-SXBDOOTDSA-N 337.416 1.273 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1 167785686 QSZFXNZPZGERLX-WCVJEAGWSA-N 332.425 1.767 0 1 EDAF Cc1ncc(C)n2nc(CC(=O)N3CCn4c3nc3ccccc34)nc12 1857540351 ITRCGCCWXKMWPT-UHFFFAOYSA-N 347.382 1.680 0 1 EDAF CC(C)C[C@H]1C(=O)N(S(C)(=O)=O)CCN1C(=O)OC(C)(C)C 27303624 QGAZBRIVCFVTDM-NSHDSACASA-N 334.438 1.440 0 1 EDAF O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCC1CCCCC1 2356294842 FBTTZKKSQCWFFK-CWVYHPPDSA-N 341.839 1.732 0 1 EDAF COc1cc(COc2nc(N)nc(Cl)n2)cc(OC)c1OC 103273377 MHBRZFUFDHDEFH-UHFFFAOYSA-N 326.740 1.712 0 1 EDAF COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1 115175934 XDJFTOOYWJXAAZ-MRXNPFEDSA-N 326.400 1.595 0 1 EDAF CC(=O)Nc1ccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29253241 YEVFMBKWQBUNKM-UHFFFAOYSA-N 337.343 1.781 0 1 EDAF O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)c(Cl)c1 28825273 NNXBNFFXSZUCOX-UHFFFAOYSA-N 338.722 1.708 0 1 EDAF COc1cc(=O)oc(C)c1C(=O)C[C@@H](C)SC[C@H](O)C(=O)O 2356813025 CCLCLVVAVVAADP-XCBNKYQSSA-N 330.358 1.097 0 1 EDAF C/C=C1/CN2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@]2(O)C[C@@H]1[C@H]3CO 136888539 FNKZQZYHQGWZAE-QLAMWHSJSA-N 326.396 1.834 0 1 EDAF O=C(NC(=O)c1ccccc1O)c1ccc(N2CCOCC2)cc1 84711722 LVLKBLNVIZPVNM-UHFFFAOYSA-N 326.352 1.799 0 1 EDAF CCCC[C@H](O)Cn1cc(CN2CCC[C@H](C(=O)OCC)C2)nn1 82151826 FUOUSHINHWNLJQ-HOCLYGCPSA-N 338.452 1.604 0 1 EDAF O=c1c2cn(-c3ccc(O)cc3)nc2c2c(O)ccc(O)c2n1O 49803250 OWJJBPVPOMZUKB-UHFFFAOYSA-N 325.280 1.695 0 1 EDAF CO[C@@H](C)C(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 143665164 RAXMIPQLYQKWTP-UGSOOPFHSA-N 343.431 1.954 0 1 EDAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95894547 MGMULPPYCMIXAA-KURKYZTESA-N 344.436 1.654 0 1 EDAF NC(=O)[C@@H]1CSCN1C(=O)c1ccc(C2CC2)c(OCC2CC2)n1 146261808 PACWXBITGZWEJG-AWEZNQCLSA-N 347.440 1.748 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCOCC1 299843132 MUMUDXPOCUXXQI-KSZLIROESA-N 345.443 1.025 0 1 EDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(\O)OC[C@H]1CCCO1 299876943 GLZPFEMHWPQHCC-SDNGYYBDSA-N 345.351 1.199 0 1 EDAF Cc1nn(Cc2nc3c(O)nc(O)nc3[nH]2)c(C)c1Br 586979033 OKFQWDSGHSPSPL-UHFFFAOYSA-N 339.153 1.388 0 1 EDAF O=C(O)[C@H]1C(c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@@H]1C(=O)O 587970374 GESIUPOVGKCARH-IUCAKERBSA-N 330.218 1.960 0 1 EDAF O=Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1 1772574649 HNWGRLTUUAFFQK-UHFFFAOYSA-N 346.320 1.746 0 1 EDAF COC(=O)CC[C@H](C(=O)OC)N1C(=S)c2ccccc2C1=S 13529739 YEDUWORXEBLSPE-LLVKDONJSA-N 337.422 1.848 0 1 EDAF CN(C)CCCn1c(N)nc2ccc3c(c21)C[C@@H](CN(C)C)CO3 13675189 HTUXJUVSTFSWOD-ZDUSSCGKSA-N 331.464 1.683 0 1 EDAF CC(=O)O[C@@H]1C2=C(C[C@@H]3C[C@@]2(C)C(=O)O3)C(=O)O[C@H]1c1ccoc1 14929556 VNAATXHIZVJNJJ-KEAXFYSCSA-N 332.308 1.831 0 1 EDAF COc1ccc(C[C@@H](O)/C=C/C=C/C(=O)N2CCOCC2)cc1OC 1857745762 MPZWTJLAKKLWTJ-ZBBXFQFBSA-N 347.411 1.578 0 1 EDAF COc1cc([C@@H]2OC[C@H](O)[C@@H](c3ccc(O)cc3)[C@H]2O)ccc1O 2356459423 LALGFIIHHZCJCD-HPBDAGMYSA-N 332.352 1.683 0 1 EDAF CS(=O)(=O)Oc1cccc(S(=O)(=O)Cc2ccccc2)n1 103185305 ILWHQMDFSXRLBX-UHFFFAOYSA-N 327.383 1.394 0 1 EDAF COc1ccc(Nc2ncnc3c(=N)n(NC(C)=O)cnc23)cc1 102091963 GWJPVXCUIBBNNR-UHFFFAOYSA-N 325.332 1.148 0 1 EDAF CCCCNC(=O)CN1C(=O)[C@@H]2CCCN2c2ncc(Cl)cc21 20465182 LJXJATWGIBXSHK-LBPRGKRZSA-N 336.823 1.967 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 2356534959 USXFRULVYXYYMD-CVEARBPZSA-N 332.308 1.792 0 1 EDAF CC(C)N1CCN(C(=O)c2csc(CN3CCOCC3)c2)CC1 34658998 PUEMTESDRSZFHW-UHFFFAOYSA-N 337.489 1.747 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(=O)O[C@H]2CN(C)[C@H]3C1)OCO5 14679305 YEISBJOTHHFANE-LZVXFVCBSA-N 329.352 1.481 0 1 EDAF biogenic COC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](N)Cc1ccccc1 96282498 JZVKKINJQVNOLE-CABCVRRESA-N 334.416 1.220 0 1 EDAF COC(=O)[C@@H](Cn1ccnc1)NC(=O)c1nc2ccccc2s1 473082171 GIKOIMSPMYSKQT-LLVKDONJSA-N 330.369 1.464 0 1 EDAF CC(C)(C)OC(=O)N[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587554573 KUOIXZWFLMEQFQ-SECBINFHSA-N 332.360 1.818 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(F)cnc2[nH]1 586950898 FRTQDSPJKXOLAT-UHFFFAOYSA-N 327.366 1.900 0 1 EDAF CN1CCc2cn(C)nc2[C@@H]1c1ccc(F)c(N2CCOCC2)c1 963954822 LXTWRYWZUVFKMZ-SFHVURJKSA-N 330.407 1.973 0 1 EDAF CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2n1 13798615 WLRVXNXLXKIVIN-UHFFFAOYSA-N 326.234 1.766 0 1 EDAF CC(=O)N(C)[C@@H]1[C@@H](COCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21 14419064 YPTOTULLTAYLSQ-QBPKDAKJSA-N 335.400 1.927 0 1 EDAF N#CN1CCO[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)C1 1857607283 MKRLZXYXUMOECQ-MRXNPFEDSA-N 348.366 1.745 0 1 EDAF Cc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]23)cc1 2356320948 ARKZCTPRQBCZQG-ILXRZTDVSA-N 344.415 1.240 0 1 EDAF Cc1cccc(-n2nnn([C@@H]3CC(=O)[C@@H]4OC[C@@H]3O4)c2=S)c1C 101082516 XTYSWVFUHYWRRK-KWCYVHTRSA-N 332.385 1.671 0 1 EDAF CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@H]1c1cccc(OC)c1 61958841 SMCYKQDIDUKWGK-AWEZNQCLSA-N 340.401 1.353 0 3 EDAF CCN(C)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C 29394197 YDOXCHUNEJPIHV-FNCVBFRFSA-N 344.458 1.110 0 1 EDAF N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 69487728 XTAAZLUPRFLSQQ-HNNXBMFYSA-N 328.368 1.906 0 1 EDAF endogenous,in-vitro NC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085281 UCZSUISWYHUJBA-NSHDSACASA-N 329.312 1.160 0 1 EDAF C[C@@H]1CCN(C(=O)[C@H]2CCOC2)C[C@H]1N(C)c1ncnc2[nH]ccc12 261112253 IGNOXKOLEZVMMV-VNHYZAJKSA-N 343.431 1.668 0 1 EDAF CN(CCc1cc2c(O)nc(O)nc2nc1-c1cccnc1)N=O 587369398 GWWVSDPJYVVLEV-UHFFFAOYSA-N 326.316 1.654 0 1 EDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C(N)=O)cc2[nH]1 587226288 XZKIIJGVPDSHFI-NSHDSACASA-N 338.367 1.746 0 1 EDAF COC(=O)[C@@]1(OC)c2c(n(C)c3ccccc3c2=O)C1(OC)OC 13429389 NHKNWPBMUGPFEK-INIZCTEOSA-N 333.340 1.012 0 1 EDAF biogenic,in-vitro Cc1ncn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1 13862998 PUVVIGLBABXSHO-UHFFFAOYSA-N 326.143 1.471 0 1 EDAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]([C@H]2[C@H]5O)N3[C@@H]1O 169293946 CJDRUOGAGYHKKD-FZRBJZSGSA-N 326.440 1.555 0 3 EDAF CC(=O)OC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1 169328220 NRIJMKPJMKOLOE-CYBMUJFWSA-N 337.351 1.124 0 1 EDAF COc1cccc(C2=NN=CC2=C2N=C(CN3CCCC3)NO2)c1 1857580024 CTTWYSHEVLHGRQ-UHFFFAOYSA-N 325.372 1.724 0 1 EDAF CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(O)n[nH]c2C[C@]1(C)O 1653572 ISQRJJLVEYIAOG-YEWWUXTCSA-N 346.383 1.742 0 1 EDAF C[C@@H](C(=O)NCNC(=O)c1ccccc1)C(=O)Nc1ccccc1 1857290 OWHKWSDQTKMLLS-ZDUSSCGKSA-N 325.368 1.765 0 1 EDAF CCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4 2356333672 UEHWEXPUCDLSTI-VUKOWNLVSA-N 343.379 1.710 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1 4163883 RFPKWAJKRSWJOD-JLUCKKNBSA-N 340.335 1.130 0 1 EDAF Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H](C2)N(CC2CC2)CC[C@@]341 100820684 QZYZSIRGEVMEPZ-OLOWNEEMSA-N 325.408 1.978 0 1 EDAF CC(=O)O[C@H](CC1CC(=O)N(C)C(=O)C1)[C@@H]1C[C@@H](C)C[C@H](C)C1=O 27627493 PHALLFIPAVLMGK-LWWSYDQCSA-N 337.416 1.955 0 1 EDAF COC(=O)[C@@]12COC[C@@H](c3c1[nH]c1ccccc31)[C@]1(O)CNCC[C@@H]12 2356663393 DOXPGQDQGREMMW-MQRGZFNUSA-N 342.395 1.047 0 1 EDAF CN1Cc2c(C(=O)NCCCF)ncn2-c2ccc(F)cc2C1=O 95594306 XUCRTARJRMURTA-UHFFFAOYSA-N 334.326 1.686 0 1 EDAF Cc1ncsc1CN1C[C@H](OCC(=O)N(C)C)[C@@H]2OCCC[C@@H]21 299842396 OYXKDMICBACKTM-HEHGZKQESA-N 339.461 1.288 0 1 EDAF Cc1cnc2[nH]c(COc3ccc(S(N)(=O)=O)cc3C)nc2c1 586931034 ZOLSKHGXWDKHHB-UHFFFAOYSA-N 332.385 1.801 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(F)c(F)cc3[nH]2)n(C)c1 586947427 OBZVZPOEOYCBDU-UHFFFAOYSA-N 326.328 1.755 0 1 EDAF COC(=O)CC[C@H](N)c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587258471 KYKCERCVOCQTSS-VIFPVBQESA-N 325.752 1.956 0 1 EDAF Cc1cc(F)c2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586938629 KYBKFOFKNKLHMT-SECBINFHSA-N 337.380 1.783 0 1 EDAF Cc1nc(N(C)C)ncc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587195897 NNJGNAHEDYSCMF-UHFFFAOYSA-N 332.389 1.042 0 1 EDAF O=C(O)[C@H](Cc1cnc2ccccn12)[P@](=O)(O)c1ccccc1 1772590287 BRWOXLWVXAIOLS-AWEZNQCLSA-N 330.280 1.926 0 1 EDAF N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCC[C@@H](O)C1 13561263 QRDHLNWJKJQYTK-CABCVRRESA-N 325.840 1.130 0 1 EDAF COC(=O)c1ccc(CNC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1 169311740 ADAWEUHCYBVIDX-BMFZPTHFSA-N 343.379 1.845 0 1 EDAF Cc1ccc2c(c1)[C@H]1CC(=O)N(Cc3ccncc3)C(=O)C1=C(N)O2 1857760400 BCIJEAILXGDAKJ-CQSZACIVSA-N 335.363 1.995 0 1 EDAF CCOC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12 6493145 UVGHDRGQXQVMNW-HEHGZKQESA-N 332.381 1.961 0 1 EDAF CC(C)CN1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1COCCN12 2356374204 PTWFGEVIZBXGKE-SFHVURJKSA-N 343.471 1.554 0 1 EDAF CC[C@@H](C)COC[C@H]1O[C@@H](OCC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356687281 KHTWYPSHAHLWPY-NSCXZMNLSA-N 348.436 1.100 0 1 EDAF CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccc(C)c1 61902490 HEAFOGXJZDRLAR-INIZCTEOSA-N 338.429 1.591 0 3 EDAF COc1ccc(/C=c2/c(OC)n/c(=C\c3ccccc3)c(=O)n2C)cc1 72139635 NCBOROGHSUXZPE-SXQSXHJWSA-N 348.402 1.455 0 1 EDAF COc1cccc(CNC(=O)c2nc3c(OC)cccc3c(=O)[nH]2)c1 45817587 WVWASINMLXIOTI-UHFFFAOYSA-N 339.351 1.870 0 1 EDAF O=c1[nH]c(-c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)cs1 299868138 QYWKGQPBWHNXDN-NSHDSACASA-N 340.426 1.561 0 1 EDAF COCCC(=O)N1CC[C@H](N2CCOCC2)[C@@H]1Cc1ccccc1 299842019 IOOCRAYJLHRSQS-ROUUACIJSA-N 332.444 1.567 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(C(=O)c2ccccn2)C1)N1CCCCO1 299842571 SUULPWOYCCVKPM-CWRNSKLLSA-N 345.399 1.255 0 1 EDAF NS(=O)(=O)c1ccc(CCc2nc3cc4c(cc3[nH]2)OCO4)cc1 586930358 QVZFDSOQJCQQTP-UHFFFAOYSA-N 345.380 1.724 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(COc3ccccc3)nn2)cc1 1772621576 AZXUEYSUIQHPTG-UHFFFAOYSA-N 330.369 1.494 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H](c1cc(OC)ccc1O)[C@@H](O)C2=O 14643303 IDHBLUADTOWECE-IRXDYDNUSA-N 332.308 1.792 0 1 EDAF endogenous,in-man O=c1c2ncn(CCCCO)c2[nH]c2nc(-c3ccc(F)cc3)cn12 1857553118 ACDLOBXFGZEYKA-UHFFFAOYSA-N 341.346 1.951 0 1 EDAF C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 1366 WVVSZNPYNCNODU-BNLOLNQZSA-N 325.412 1.535 0 1 EDAF Cc1cc2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2c(N)n1 1331415 FHZDCQKFORAGKB-QWRGUYRKSA-N 334.449 1.897 0 3 EDAF CCCC(CCC)[C@@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@H]1NC(=N)N 3981612 VUROMZOEXLKRSQ-GBJTYRQASA-N 340.468 1.670 0 1 EDAF in-vivo CN(C)CCCNC(=N)c1ccc(C(=N)NCCCN(C)C)cc1 6426232 QAWYYAYHHZQCLB-UHFFFAOYSA-N 332.496 1.420 0 1 EDAF in-vitro COCCOc1cc(CN(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 118733905 SLSLTQLPRQLDIO-UHFFFAOYSA-N 331.416 1.973 0 1 EDAF CC(=O)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@H](O)C1 2356322240 JVJWFAIBMKVJMT-VXGBXAGGSA-N 348.321 1.117 0 1 EDAF CCC[C@H](O)C[C@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@@H]1O 2356619937 YVVVQBLWJYKSII-PLMOITTCSA-N 326.345 1.533 0 1 EDAF Cc1c(O)cc(C[C@@H](O)C[C@@H](O)CCCCCCCO)oc1=O 2356719038 NAFBSCAXPHZFLQ-KBPBESRZSA-N 328.405 1.641 0 1 EDAF O=C(NCc1ccc(Cl)nc1)c1csc(COCCO)n1 61895999 AUHUJSSVEMWKAS-UHFFFAOYSA-N 327.793 1.630 0 3 EDAF COc1cccc2c1OCCCN(Cc1ccc(C(N)=O)c(=O)[nH]1)C2 77439839 IIAALKHTAYZTOE-UHFFFAOYSA-N 343.383 1.267 0 1 EDAF O=C(Cc1cccs1)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O 1911585172 PAEYLXGNDXJPOP-NSHDSACASA-N 349.148 1.268 0 1 EDAF COc1cc(O)c2c(c1OC)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2=O 14436403 XFJMMACKKJLGRH-CABCVRRESA-N 348.307 1.498 0 1 EDAF biogenic CN1C(=O)[C@@H](Cc2c(O)cccc2O)NC(=O)[C@@H]1Cc1ccccc1 14584990 WAQWPKZDXPFASC-CABCVRRESA-N 340.379 1.208 0 1 EDAF biogenic O=C(CCC(=O)N1CCC[C@H]1C(=O)O)NCc1ccc(Cl)cc1 49052951 CYDZCFWTMBKLOW-ZDUSSCGKSA-N 338.791 1.812 0 1 EDAF investigational COC(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2n1 587249312 GQYZRWWDDOKKDY-UHFFFAOYSA-N 326.312 1.616 0 1 EDAF COc1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2n1 586952111 CKCNHIPCVCTBQL-UHFFFAOYSA-N 338.433 1.965 0 1 EDAF Cc1cc(=O)cc2c3c1C(=O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@H]1[C@H](O)[C@H]3C 1772628737 QRDFPFUBLMGEOQ-PEWPNGIWSA-N 326.348 1.120 0 1 EDAF CC(=O)O[C@@H]1CC[C@]2(SC(=O)c3ccccc3)C(=O)NC(=O)[C@H]12 1772593977 YUZAEMWRZAMLMG-BFQNTYOBSA-N 333.365 1.297 0 1 EDAF CCOC(=O)[C@@H]1Oc2cccc(OC[C@@H](O)CNC(C)C)c2[C@@H]1C 1772601077 GWVSFUQNNCQLAC-GDZNZVCISA-N 337.416 1.852 0 1 EDAF Cn1cccc1C(=O)Nc1sc(-c2ccncc2)nc1C(N)=O 206316078 MXYAFAVXPAPULS-UHFFFAOYSA-N 327.369 1.895 0 1 EDAF CS(=O)(=O)N1CCO[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1 1857547345 NCPHWVOQQYQRCF-NSHDSACASA-N 336.772 1.078 0 1 EDAF O=C1NC(=O)[C@@H](c2ccccc2NS(=O)(=O)c2ccccc2)O1 27875194 BUFBFRKZRMZCAV-CYBMUJFWSA-N 332.337 1.795 0 1 EDAF CC(C)c1noc(C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2)n1 20608506 PLSMPFVEZNZVOE-CQSZACIVSA-N 332.379 1.875 0 1 EDAF COc1ccc(C=CC(=O)NC[C@H](O)c2ccc(O)cc2)cc1O 2356569493 YMUNILWOTSCYLI-INIZCTEOSA-N 329.352 1.969 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCC(F)(F)CC3)[C@H]2O)c1 2356639008 ADSOZTZMXSPTHW-QMIVOQANSA-N 343.374 1.385 0 1 EDAF CC[C@@H]1N[C@H]2C[C@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@]1(O)[C@H]2CO3 2356661419 AHROCKCOIYEHGE-UKNGXSGASA-N 344.411 1.123 0 1 EDAF C[C@@H](NC(=O)Nc1cc2[nH]nc(N)c2c(CO)n1)c1ccccc1 210709583 PSQRBUJZMNLSRN-SECBINFHSA-N 326.360 1.915 0 1 EDAF NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Cl)csc4c32)N1 40914549 ZCIVBUMIZDDWIZ-DAXSKMNVSA-N 335.776 1.172 0 1 EDAF Cc1nc(C)c(CN2CCN(C(=O)c3cccnc3)CC2)nc1C 40949937 YENNZWWSKRWUSS-UHFFFAOYSA-N 325.416 1.755 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccoc1 618014687 DMWUVWCMTGKJCU-GHJWDPDVSA-N 328.372 1.104 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cc(OC)ncc3[nH]2)cc1 586947031 RHMPFVQFTCEJSC-UHFFFAOYSA-N 346.412 1.660 0 1 EDAF CCOC(=O)CC[C@@]1([C@@H](C)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443075 SXDGPMILIIFJIH-ZEWFUEFWSA-N 334.368 1.906 0 1 EDAF COCCOc1nc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc1C1CC1 207733445 NYYDCWGQJOYTNM-HNNXBMFYSA-N 349.431 1.614 0 1 EDAF Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(c1ncccn1)C2 3956117 KONUELSKRCRRQH-UHFFFAOYSA-N 327.388 1.824 0 1 EDAF CCC(=O)Nc1cc(O)cc2c1O[C@H](C=C(C)C(=O)O)[C@@H](O)CC2 2356324775 KOLISZHOJXSQBZ-UONOGXRCSA-N 335.356 1.826 0 1 EDAF CCN(C)CC1(CN(C)CC)Oc2cc(OC)cc(OC)c2C1=O 53295643 RBPRQAXHPFAQCC-UHFFFAOYSA-N 336.432 1.921 0 1 EDAF NCCCC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387527 ZQZCSLLZPQISEM-ZDUSSCGKSA-N 332.404 1.568 0 1 EDAF endogenous,in-vitro Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C 58568862 VYLNMUMHHZDSFF-UHFFFAOYSA-N 344.390 1.508 0 1 EDAF c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCCO4)nc2[nH]1 45349426 NQIWEABOQZQMOA-UHFFFAOYSA-N 339.355 1.628 0 1 EDAF O=C(C[S@@](=O)C1c2ccccc2-c2ccccc21)N1CCNCC1 84671233 SIPMFBTYXQUVLF-DEOSSOPVSA-N 340.448 1.937 0 1 EDAF COC(=O)c1c(C(F)(F)F)nn(Cc2ccco2)c(=O)c1OC 84708648 SFBFLHGUGIUEBM-UHFFFAOYSA-N 332.234 1.699 0 1 EDAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CNCCN1C 45300954 OOGWZMOXPYAHSM-BBRMVZONSA-N 337.431 1.520 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@@H]25)C/C3=C/CO 254046311 PNYOGGAOQVIZDM-XLOXWMJGSA-N 334.419 1.996 0 3 EDAF CCOC(=O)C[C@@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 299881754 OOHNNXUIMQFAJN-CHWSQXEVSA-N 349.435 1.240 0 1 EDAF C[C@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3cccc(F)c3)CC2)C1=O 653780429 ANXXTGNQYVZWFD-QWHCGFSZSA-N 347.390 1.258 0 1 EDAF O=C(O)CNCCNCc1nc2cc(Br)c(F)cc2[nH]1 587229111 OTMIRYQYRCUFMC-UHFFFAOYSA-N 345.172 1.228 0 1 EDAF C[C@H]1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2 13573134 UJVBEXKCDJJMNK-NSHDSACASA-N 349.456 1.779 0 3 EDAF Cc1nc(N)sc1S(=O)(=O)n1cc(CCN)c2ccccc21 14975945 RKTUJGHCTYYOGY-UHFFFAOYSA-N 336.442 1.727 0 1 EDAF COC(=O)C[C@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1 169327431 GYYXXYUQEMASKI-BXUZGUMPSA-N 326.805 1.835 0 1 EDAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O 4411542 LYALUJDOJBFGIU-AVGNSLFASA-N 343.468 1.942 0 3 EDAF Cc1cccc(NC(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 3905699 PYHXNQKHAPMCCM-SDSIWUNFSA-N 339.395 1.924 0 1 EDAF COC(=O)c1ccc([C@@H]2/C(=C(\O)OC)C(C)=Nc3nnnn32)cc1 104026363 INBOCTZLFQKTCD-SLQMCABGSA-N 329.316 1.571 0 1 EDAF N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 100388750 HHPSAMCIZQAZBG-HNNXBMFYSA-N 344.367 1.612 0 1 EDAF endogenous,in-vitro O=C1C[C@H]2OCC=C3CN4C(=O)C[C@@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]46 105181234 XFSGWRONALENOC-MBOVNCHCSA-N 348.402 1.619 0 1 EDAF Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3 68153184 HXWBAPBYAWNJPM-UHFFFAOYSA-N 342.424 1.858 0 1 EDAF C[C@]1(O)C[C@@H](O)[C]2C=CN([C@H](Cc3ccc(O)cc3)C(=O)O)C=C21 2356839976 ZBYCARSBWIJSOW-NUJGCVRESA-N 330.360 1.191 0 1 EDAF O=C(c1ccno1)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1 96082355 SAIFPZFQJUUUCW-CZUORRHYSA-N 335.404 1.017 0 1 EDAF N[C@@H](CC[P@@](=O)(O)[C@H](O)c1ccc(C(F)(F)F)cc1)C(=O)O 143767874 KIYMAJZMKUTYMU-ONGXEEELSA-N 341.222 1.769 0 1 EDAF CCC(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO 95908206 UDNDOFJZCBESNN-OWCLPIDISA-N 340.464 1.508 0 1 EDAF CC(C)N1C(=O)[C@@H]2CN(C(=O)c3ccc(N(C)C)cc3)CCN2C1=O 25412121 KXSNMSGDINGDPJ-HNNXBMFYSA-N 344.415 1.250 0 1 EDAF biogenic C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC1CCCCC1 618013193 MJGADAXXAABUTL-JCKWVBRZSA-N 344.459 1.891 0 1 EDAF CCn1c(=O)n(C2CC2)c2cc(C(=O)c3cnn(C)c3O)ccc21 299869394 UPZKJELIQTTWJH-UHFFFAOYSA-N 326.356 1.828 0 1 EDAF CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@H](C)n2ncnc2N1C 587556410 VISFIZJHGAVPSH-QMMMGPOBSA-N 325.332 1.470 0 1 EDAF CNC(=O)[C@H]1C[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587236130 SUEROSIQELWWRS-QWRGUYRKSA-N 338.371 1.472 0 1 EDAF COC(=O)CC[C@H](N)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587260433 WJEKUHLYYDUOCU-ZDUSSCGKSA-N 331.420 1.268 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccn1 150338606 NDACCRWXRFMMPB-RFHZTLPTSA-N 326.356 1.010 0 1 EDAF C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@]3(O4)[C@@H]12 169367839 RQULTYIEQUNDLH-PZLMXOBHSA-N 343.335 1.165 0 1 EDAF Cc1ccc(Cn2c(N3CCC[C@@H](N)C3)cc(=O)n3nccc23)cc1 1857763348 GLVVVJACSINNNS-MRXNPFEDSA-N 337.427 1.780 0 1 EDAF O=C(O)[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 3792280 NYTBLRSDWFQBAC-QMMMGPOBSA-N 325.118 1.024 0 1 EDAF COC(=O)c1cc(C(=O)OC)cc(N2Cc3nccnc3C2=O)c1 6737218 LKCGDLCKXJMSLH-UHFFFAOYSA-N 327.296 1.210 0 1 EDAF COc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)cc1 2356287146 CWFDKTNQCQOTFK-YLFCFFPRSA-N 328.368 1.098 0 1 EDAF O=C(Cn1ncc2c3ccccc3nc-2c1O)NC[C@@H]1CCCO1 103535910 XHIGPVLZAVBVGQ-NSHDSACASA-N 326.356 1.537 0 1 EDAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@@H]1C(=O)NCC(C)C 2356294846 RRRAHECMJUZXCY-CVEARBPZSA-N 335.423 1.849 0 1 EDAF CC1(C)CC(NC(=O)C(=O)Nc2c[nH]c3ncccc23)CC(C)(C)N1 66258906 VYSXURYNZSTOIW-UHFFFAOYSA-N 343.431 1.927 0 1 EDAF CCOC(=O)N1CCN(C(=S)NN[C@@H](C)c2ccccn2)CC1 27304216 WJHIUGHWDMULIN-LBPRGKRZSA-N 337.449 1.296 0 1 EDAF O=C1[C@@H]2[C@@H]([C@@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCc1ccncc1 25982800 VJODTSFDHLSWMW-CBBWQLFWSA-N 336.413 1.122 0 1 EDAF NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(=O)[nH]c3)o2)cc1 64539295 HKRNOOYNVBLPMN-UHFFFAOYSA-N 332.341 1.421 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)cc1 2356765771 NANPBJBWLSUJDW-RAUXBKROSA-N 341.407 1.632 0 1 EDAF COc1cc(=O)oc(C)c1C(=O)C[C@@H](C)SC[C@@H](O)C(=O)O 2356813023 CCLCLVVAVVAADP-GMSGAONNSA-N 330.358 1.097 0 1 EDAF c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](NCC4CC4)CO[C@@H]32)cc1 2356823404 GMIBKZQXVDRUBG-KLHDSHLOSA-N 327.388 1.047 0 1 EDAF COc1cc2c(cc1O)[C]1C=c3cc(OC)c(OC)cc3=CN1CC2 2356865560 RPHUEFNSQFQXRE-UHFFFAOYSA-N 338.383 1.388 0 1 EDAF COC1=C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=C[C@H]1O 13358820 OGNDWOLQVJVEIF-KHYOSLBOSA-N 327.380 1.745 0 1 EDAF biogenic CC[C@@]12ON1[C@H]1C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]2[C@@H]1CO3 238742984 PETWEMKQBDXKQQ-QIISOMIJSA-N 342.395 1.993 0 1 EDAF CCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(-c2cccnc2)cc1 95872018 CKOHKYIPLCNEEU-ZHALLVOQSA-N 325.412 1.691 0 1 EDAF N[C@@H](Cc1cn(Cc2cn(CCF)nn2)c2ccccc12)C(=O)O 473120424 CZZXSDQFEYQEBW-AWEZNQCLSA-N 331.351 1.205 0 1 EDAF CC(C)(C)C(=O)Nc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cn1 587245564 WDOATGFDLBIVPW-UHFFFAOYSA-N 327.348 1.687 0 1 EDAF O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)c2ncnn12 116311517 SDAFABJXXSMXDV-UHFFFAOYSA-N 340.339 1.035 0 1 EDAF COc1ccc(OC(=O)[C@H](Cc2ccccc2)NS(C)(=O)=O)cc1 169335748 RJZGHAJLCQBBLD-INIZCTEOSA-N 349.408 1.761 0 1 EDAF CN1C[C@@H]2CCN(C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1 169703955 CHZLSTXMQWLTDD-KNHMANMVSA-N 341.377 1.526 0 1 EDAF NCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1 1857551732 DOOFADZXMRBBQU-JTQLQIEISA-N 342.802 1.798 0 1 EDAF NCCCC[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387524 ZQZCSLLZPQISEM-CYBMUJFWSA-N 332.404 1.568 0 1 EDAF endogenous,in-vitro Cc1sc2nc(CCN)nc(N3CCS(=O)(=O)CC3)c2c1C 65408511 XFFHLOZHQKULIS-UHFFFAOYSA-N 340.474 1.044 0 1 EDAF COc1ccc(CCC(=O)c2c(O)cc(OCCN)cc2O)cc1O 27425727 HHASKULYMSFKGG-UHFFFAOYSA-N 347.367 1.965 0 1 EDAF c1ccc2c(c1)OCc1ncccc1[C@@H]2NCCN1CCOCC1 27869916 LTFXIOCPIBSTGL-IBGZPJMESA-N 325.412 1.985 0 1 EDAF COc1ccc(Cc2n[nH]c(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1 64728413 VNXQRDLYOJREOX-OKILXGFUSA-N 338.367 1.860 0 1 EDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@@H]1O 2356574525 CNSRFUGWAUABGR-SFFUCWETSA-N 329.400 1.574 0 1 EDAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN(C)Cc1ccccc1 2356729115 HQRWBUUYVRVQNF-QYZOEREBSA-N 345.487 1.591 0 1 EDAF CCN1C(NCCOC)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C 36379131 XABZTVRZBZFTFX-BMFZPTHFSA-N 333.432 1.833 0 3 EDAF Cc1ccc(NC(=O)OC[C@H]2CSCCS(=O)(=O)N2)cc1 72135746 UXAJITHVUKCMRC-LBPRGKRZSA-N 330.431 1.578 0 1 EDAF CN1CCC(C(=O)N2Cc3c(n[nH]c3NC(=O)C3CC3)C2(C)C)CC1 71316281 SYCCUDVKTARJAW-UHFFFAOYSA-N 345.447 1.677 0 1 EDAF COc1cc([C@H](O)[C@@H](CO)Oc2ccc(C=O)cc2OC)ccc1O 14455066 BRWKQWFEHBAUSN-MSOLQXFVSA-N 348.351 1.695 0 1 EDAF biogenic C=CS(=O)(=O)N1CCN(C(=O)c2cc(C3CCCC3)no2)CC1 618017017 DYLCFDIEALFLQV-UHFFFAOYSA-N 339.417 1.563 0 1 EDAF Fc1cccc(CCCNCCc2ccnc(-n3ccnn3)n2)c1 299851187 AXCMXABZDWCAMU-UHFFFAOYSA-N 326.379 1.961 0 1 EDAF Nc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)ccc1CC(=O)O 587250448 ULUADYCZTUIOQO-UHFFFAOYSA-N 346.368 1.087 0 1 EDAF NS(=O)(=O)c1cccc2nc(Cc3c(F)cncc3Cl)[nH]c12 587177140 RQGGKHCIXWKHLH-UHFFFAOYSA-N 340.767 1.989 0 1 EDAF CS(=O)(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772610198 ZEVLNXOIYHJNCA-UHFFFAOYSA-N 346.412 1.520 0 1 EDAF CC(C)NC(=O)c1cc(-c2nc(S(C)(=O)=O)n[nH]2)ccc1F 1857750777 HERUTBBTLJINOW-UHFFFAOYSA-N 326.353 1.153 0 1 EDAF CCOC(=O)[C@H]1CN(Cc2ccc(Br)cc2)C(=O)C1=O 3778966 UOONIESLBOKKPY-NSHDSACASA-N 340.173 1.540 0 1 EDAF CC(=O)NC1CCC(N2CC[C@H](CO)N(C)c3cccnc3C2)CC1 2356460767 IOGSCHZTWSAWQH-OFLPRAFFSA-N 346.475 1.532 0 1 EDAF COCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc3ccccc3n2)C1 61925973 GQOZNDNEFVRDSR-IBGZPJMESA-N 341.411 1.850 0 3 EDAF O=C(N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1)c1ccco1 8295018 AIRUELJGYIYHDL-FZMZJTMJSA-N 339.351 1.635 0 1 EDAF biogenic O=S(=O)(CC1=NCCO1)C1=NNC[C@H]1c1ccc(Cl)cc1 72118666 ORJAWZKJGWCVFF-NSHDSACASA-N 327.793 1.184 0 1 EDAF NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4cc(Cl)sc4c32)N1 40933805 UGFAPUSMNHKMNS-YWEYNIOJSA-N 335.776 1.172 0 1 EDAF Cc1cc(=O)n(CCCOc2ccccc2)c(N2CCNC[C@H]2C)n1 45315602 MRQFLYIXMALGOO-MRXNPFEDSA-N 342.443 1.819 0 1 EDAF CCN(CC)c1nc(-c2cnc(N)nc2)cc(N2C[C@@H]3C[C@H]2CO3)n1 221158106 UWFQBSNGFHDXSK-STQMWFEESA-N 341.419 1.340 0 1 EDAF NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C2CC2)c(OCC2CC2)n1 146370459 YAHOAMIKKWQZNP-HNNXBMFYSA-N 329.400 1.838 0 1 EDAF O=S(=O)(NC[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)c1ccccc1 95895571 YYXBLVOFVHCWHJ-YESZJQIVSA-N 332.425 1.081 0 1 EDAF O=C1O[C@@H]2[C@H](C3=NCC[C@@H]4[CH][C@@H]5OCO[C@H]5[C@H]2[C@H]34)[C@@H]2[CH][CH][CH][CH][C@H]12 238749475 OCWHSFDUGLWWPG-FXAUMFRZSA-N 326.372 1.257 0 1 EDAF O=C(N[C@H]1CCCCNC1=O)c1cc(C(F)(F)F)cc2nc[nH]c12 621477849 QBJSMWKGLCARRM-JTQLQIEISA-N 340.305 1.980 0 1 EDAF Cc1ccc2c(c1)n(O)c(NCCN1[C@@H](C)CCC[C@H]1C)n[n+]2=O 377799865 RLAAGENFCFEDLG-OKILXGFUSA-N 332.428 2.171 0 1 EDAF CCOC(=O)[C@H]1CC[C@@]2(CO1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587456329 TWUXFCQAFBIWIF-VFVRVIDISA-N 332.352 1.924 0 1 EDAF COc1ccc(C[C@@H](C)c2nc3c(O)nc(N)nc3[nH]2)cc1OC 587926176 KHIIETDLZOCIMM-MRVPVSSYSA-N 329.360 2.004 0 1 EDAF COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(O)C1 584905339 YZIWDEXMYWHXDR-UHFFFAOYSA-N 344.411 1.554 0 1 EDAF in-vitro O=C1C[C@]2(C=C(CO)O[C@H](CO)C2=O)Oc2c1ccc1c2CCCC1 587536189 RPTFSFRBEXPBET-APWZRJJASA-N 344.363 1.106 0 1 EDAF COC(=O)CC[C@@]1(C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440715 ALYWLIUBRGUNHJ-PIGZYNQJSA-N 334.324 1.308 0 1 EDAF CCN=c1nc(-n2nc3cc2Oc2ccc(F)cc2-3)[nH]c(=NCC)[nH]1 587875515 PTIVCRSPVIFGLO-UHFFFAOYSA-N 341.350 1.677 0 1 EDAF CCOC(=O)C[C@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559522 JRIBETBAKKFKIQ-VIFPVBQESA-N 335.316 1.036 0 1 EDAF O[C@H]1C[C@@]2(n3cnc4c(NC5CCC5)nc(Cl)nc43)C[C@H]2[C@H]1O 1772648287 CUKGATIWMXMKCG-WKGDZTOBSA-N 335.795 1.285 0 1 EDAF COC(=O)c1ccccc1SCCn1cnc2c1NC=NC[C@H]2O 13807738 QKQVSFVWPDVKQT-GFCCVEGCSA-N 346.412 1.949 0 1 EDAF Cn1c(=O)cc(SCC(=O)NC[C@@H]2CCCO2)c2ccccc21 429693 HXIDWMCRIXTQKG-LBPRGKRZSA-N 332.425 1.926 0 3 EDAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)NC1CCOCC1 2356319399 DORDPHZEQYKMKJ-IRXDYDNUSA-N 345.443 1.233 0 1 EDAF COc1ccc(OC)c(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1 3814910 MBIDRNHTYNBDML-UHFFFAOYSA-N 340.387 1.843 0 1 EDAF COc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1 103211210 AURRGAZZXRJZGY-UHFFFAOYSA-N 341.299 1.212 0 1 EDAF CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1c1ccc2ccccc2c1 61958927 ZRTXDMXYZSKOPY-OAHLLOKOSA-N 332.381 1.766 0 3 EDAF COc1ccc2c(c1OC)=C1C=Cc3cc4c(cc3[C]1N(C)C=2)OCO4 2356864866 WXVRARVIESXQMB-UHFFFAOYSA-N 348.378 1.874 0 1 EDAF COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142936475 KFLOTFVSWTXWOA-AWEZNQCLSA-N 344.367 1.269 0 1 EDAF CC(C)(SCC(=O)O)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586958483 DRTLIUAZGOOOSY-UHFFFAOYSA-N 329.403 1.263 0 1 EDAF O=C([C@H]1CN2CCC[C@@H]2CO1)n1ncc2ccc(Cl)cc2c1=O 587655243 YBNPSSICCXCBCU-TZMCWYRMSA-N 333.775 1.553 0 1 EDAF CC(C)(C)CN1CCNC(=O)[C@@H]1CC(=O)NCCc1ccccc1F 13595890 KDMKDTBNDIRHFJ-INIZCTEOSA-N 349.450 1.721 0 3 EDAF O=C(Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1O)c1cnccn1 169304004 JCBUFWYMLLYQMQ-UHFFFAOYSA-N 325.284 1.553 0 3 EDAF N[C@@H](Cc1c[nH]cn1)C(=O)COc1c(F)c(F)c(F)c(F)c1F 169321766 IPTQPEDFFPTPLZ-LURJTMIESA-N 335.232 1.623 0 1 EDAF CCNc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1 58569171 VBWZGQKYVCFADL-UHFFFAOYSA-N 326.404 1.084 0 1 EDAF COc1ccc2c(c1)[n+]([O-])c(NCCN1[C@H](C)CCC[C@H]1C)n[n+]2[O-] 101431688 AXLDLFDNARVZKZ-CHWSQXEVSA-N 347.419 1.185 0 1 EDAF CC(C)Cc1ccc([C@@H](C)C(=O)OCCS(=O)(=O)NO)cc1 66113499 NHAFPIODNRDSPX-GFCCVEGCSA-N 329.418 1.840 0 1 EDAF NC(=O)c1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1 103237628 CZUZTXUCIYGWGO-YRNVUSSQSA-N 329.406 1.859 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2F)[C@H]1O)c1ccccc1 2356559713 IUGVDCCFFABLJJ-FGTMMUONSA-N 344.386 1.474 0 1 EDAF CN1CCC(N2C[C@@H](O)C[C@H]2c2nc(-c3cccnc3)no2)CC1 2356820337 FJUQFJHNDUVVHK-GJZGRUSLSA-N 329.404 1.334 0 1 EDAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1 3652326 QYCOUYBBIYYCBB-OALUTQOASA-N 340.423 1.454 0 1 EDAF biogenic Cc1nc(N)nc(-n2c(NC3CCOCC3)nc3ccccc32)n1 71318589 RYLZKJJWQWEHSZ-UHFFFAOYSA-N 325.376 1.692 0 1 EDAF CCOC(=O)c1ccc(CNC(=S)[P@](=O)(O)[C@H](C)N)cc1 49069197 RVQJCIQPRVLSBE-SECBINFHSA-N 330.346 1.813 0 1 EDAF CC(C)(C)S(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1 84669573 DAJYUBLXABWOKO-UHFFFAOYSA-N 331.401 1.946 0 1 EDAF COc1ccc2c(c1OC[C@@H](O)CNC(C)(C)C)CO[C@H](C)C2=O 96908433 GAHLUZGNAVVXLH-NEPJUHHUSA-N 337.416 1.924 0 1 EDAF Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3C(=O)c2cscn2)cn1 299843224 ONVQJLDSIBKUFF-OLZOCXBDSA-N 331.401 1.287 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4CN[C@H](C(=O)O)[C@@H]41)[C@@H](C2)C3=O 587442823 YVJWCIXPRDNIGB-CDSUGGPJSA-N 343.379 1.654 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3nc(Cl)c(Cl)cc3[nH]2)c1 586929762 JBLKCEMIISBXEX-UHFFFAOYSA-N 332.172 1.907 0 1 EDAF O=C1CCC2=C(CCC[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)N1 962904533 VZTDMZRGHZMTCR-YJBOKZPZSA-N 330.359 1.968 0 1 EDAF COc1ccc(CO[P@](=O)(O)OP(=O)(O)O)cc1OC 1857551333 PFZHFBOEQHMXCM-UHFFFAOYSA-N 328.150 1.430 0 1 EDAF CCOC(=O)CSc1nnc2n1-c1ccccc1-n1cnnc1-2 1857656438 ADPPOKGGKLIAGQ-UHFFFAOYSA-N 328.357 1.484 0 1 EDAF COC(=O)C[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O 2356485471 IFSABGKWWUOCIT-OCBCSQNSSA-N 346.335 1.945 0 1 EDAF c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)nc1 66099585 ZKNSCPDFVLIXAH-UHFFFAOYSA-N 336.399 1.080 0 1 EDAF CCCN1CCCC[C@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 26145504 KZZFMXYVCYHGHL-LBPRGKRZSA-N 331.420 1.961 0 1 EDAF COC(=O)C(=Cc1cc(=O)n(C)nc1-c1ccccc1)C(=O)OC 28825815 ILBHEDWDPWZPDA-UHFFFAOYSA-N 328.324 1.177 0 1 EDAF Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@](C)(O)Cn1ccnc1)CC2 72107165 XPGWSOZHNBXSAS-KPZWWZAWSA-N 330.384 1.519 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCN)C(C)C)co1 82070147 CQKOJUIPSIDXQU-OAHLLOKOSA-N 345.399 1.906 0 1 EDAF CCOC(=O)[C@@H]1CN(C)C[C@H](c2cc(OC)c(C)cc2OC)C1=O 221646706 BMHVTJACMQSGMB-ZIAGYGMSSA-N 335.400 1.790 0 1 EDAF O=C1O[C@H](c2ccoc2)C[C@@H]2[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2 238752240 OKIIUWUOOIYUGL-KFALESQYSA-N 330.336 1.753 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]3[C@H]1C(=O)n1ccnc1)O2 621434319 NUNNOGRMEJNFPN-FIYPYCPBSA-N 349.390 1.896 0 1 EDAF CO[C@@H]1[C@H]2[C@H](O)O[C@@]3([C@@H](OC(C)=O)C/C(C)=C/[C@H]1O)[C@@H]2CC3(C)C 473096986 CPXYSVMVVCTVMY-BZWZUIDSSA-N 340.416 1.394 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2c(F)cnc(Br)c2[nH]1 586923345 RVAJEVSWQVSRBU-BYPYZUCNSA-N 339.061 1.037 0 1 EDAF CS(=O)(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586969483 SWWXMAYYPBXZAE-UHFFFAOYSA-N 335.410 1.892 0 1 EDAF C[C@]1([C@H](N)NO)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948683 BGGDAVRBRFYBGR-KGLIPLIRSA-N 345.365 1.836 0 1 EDAF CC1(C)C(=O)OC[C@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976756 OGRIKNYXMSUKFX-RFAUZJTJSA-N 345.729 1.995 0 1 EDAF O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2ccccn2)=NO1 1857604102 YUEBWSMNSRVZGP-LLVKDONJSA-N 343.364 1.419 0 1 EDAF Cc1cc(=O)n(CC(=O)NCCc2ccccc2)c2c1c(C)nn2C 6916211 JATVPFFRWZWDQO-UHFFFAOYSA-N 338.411 1.711 0 1 EDAF CSc1ncc(C(=O)N2CCN(c3ncccn3)CC2)c(C)n1 6938079 VQEHEECVURYEGF-UHFFFAOYSA-N 330.417 1.259 0 1 EDAF COc1ccnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C 9571632 XXYXKKKAGAEHIH-UHFFFAOYSA-N 349.749 1.945 0 3 EDAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCSC[C@@H](N)C(=O)O)C(=O)O 26027593 XQJUAFPRJBEZFD-XYCWIXJZSA-N 344.433 1.043 0 1 EDAF CC(=O)OCC(COC(C)=O)O[C@@]1(C)OC(=O)c2ccccc2O1 27897324 DMFRDOSUXCLPOM-MRXNPFEDSA-N 338.312 1.421 0 1 EDAF C=C(CO)C(=O)O[C@@H]1CC=C(C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](O)C[C@@]21C 15056440 AZDQTPBNSLBVFG-QLUDMTMOSA-N 348.395 1.282 0 1 EDAF biogenic CN1CCCN(c2cncc(-c3cccc(/C=C/C(N)=O)c3)n2)CC1 40954818 QQYNGYCPUGWHFT-VOTSOKGWSA-N 337.427 1.784 0 1 EDAF COc1ccc2c(OC)c3c(nc2c1OC)O[C@@H](C(C)(C)O)[C@@H]3O 14611887 UFSDNXBDTQSQFM-IUODEOHRSA-N 335.356 1.826 0 1 EDAF biogenic CC[C@H](C)COC[C@H]1O[C@@H](OCC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O 238784804 KHTWYPSHAHLWPY-KSEAFDFTSA-N 348.436 1.100 0 1 EDAF O=S1(=O)CCN1C[C@H](O)Cn1c2ccccc2c2ccccc21 653757085 KIJPWJIVOAHERX-ZDUSSCGKSA-N 330.409 1.801 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1NC(=O)C=C(C(F)(F)F)N1)O2 587380866 BVOPYHHJGZZLEY-YGRLFVJLSA-N 341.289 1.403 0 1 EDAF CC(C)n1nc(-c2cc(CN3CCOCC3)on2)c2c(N)ncnc21 1772607570 VHNDKVCUXAYASI-UHFFFAOYSA-N 343.391 1.477 0 1 EDAF COC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)Cl 13146776 ITWKMUABELCSFB-LNLATYFQSA-N 334.706 1.350 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@@H](O)C4)ccc1c23 1857636053 NDUNKICEEAQTAD-LLVKDONJSA-N 346.408 1.575 0 1 EDAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCC[C@H]1C(N)=O 2356303051 KVVOLIFDAMDRKF-PWSUYJOCSA-N 329.356 1.485 0 1 EDAF O[C@H]1CC(CNCc2nccs2)(COc2cccnc2)C[C@@H]1O 2356381345 JOTAYOHYNJDTIE-KBPBESRZSA-N 335.429 1.209 0 1 EDAF N=C(N)Nc1cccc(C(=O)Nc2ccc(C[C@H](N)C(=O)O)cc2)c1 29246314 JFBLAETWUGIRPB-AWEZNQCLSA-N 341.371 1.199 0 1 EDAF CCCCN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 26472118 DTFBMRMDPHSOFW-VIFPVBQESA-N 338.476 1.004 0 1 EDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2cccc(F)c2)n1 2356594920 LPFMDDXDHJBZDB-WJFTUGDTSA-N 345.418 1.614 0 1 EDAF CC(=O)O[C@@H]1C=C[C@]23c4cc5c(cc4CO[C@@H]2CN[C@@H]3C1)OCO5 2356871744 YKWUSKRMMAGNOF-BDQAWRDZSA-N 329.352 1.415 0 1 EDAF COCCNCc1ccc(C(=O)N2CCN(C(C)C)CC2)s1 35875905 DTSYZOPDJZRHPG-UHFFFAOYSA-N 325.478 1.650 0 1 EDAF NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2ccsc21 39187990 UDFXWCLBONUMNA-CYBMUJFWSA-N 329.425 1.939 0 1 EDAF in-vivo NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1 34093865 DKRVZNFSWMWIPT-UHFFFAOYSA-N 333.460 1.011 0 1 EDAF NC(=O)CC[C@H](C(=O)O)N1C(=O)c2ccc3ccccc3c2C1=O 49109419 VIKHJADZISQYKC-GFCCVEGCSA-N 326.308 1.155 0 1 EDAF CN1CCN(C(=O)C2=C[C@H](C3CC3)C[C@H](OCCCCO)O2)CC1 95783819 FEPHBVRLZUJRNE-DOTOQJQBSA-N 338.448 1.206 0 1 EDAF COc1ccc(OC)c(N(C)c2cnc3nc(N)nc(N)c3c2)c1 96269963 VHKILYSDDJYXFA-UHFFFAOYSA-N 326.360 1.974 0 1 EDAF Cn1cc2c(nc(NCCCCCO)n3nc(-c4ccco4)nc23)n1 95575195 FVPYUNFMVTYLDX-UHFFFAOYSA-N 341.375 1.846 0 1 EDAF CC(C)N1CCC(N2CCN(Cc3cccnc3)C[C@H]2CCO)CC1 263592034 JJHNFKUQIGCPRA-HXUWFJFHSA-N 346.519 1.823 0 3 EDAF O=[n+]1[nH]c2c(I)cnn2c2cc(O)ccc21 377797802 RSQRVQMIMRMEMD-UHFFFAOYSA-O 329.077 1.040 0 1 EDAF O=C(O)[C@H]1C(c2nc3c(Br)ccnc3[nH]2)[C@@H]1C(=O)O 587970576 KPNVKSSABMJKEB-WDSKDSINSA-N 326.106 1.219 0 1 EDAF CN1CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587582474 LLQQVECZRIRGLJ-KSSFIOAISA-N 325.320 1.955 0 1 EDAF Cc1nc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1 1772634547 IDAXSJSJUWMJSI-UHFFFAOYSA-N 337.343 1.727 0 1 EDAF CN(C)c1nc2c(Cl)cc(Cl)cc2n1COC(CO)CO 5849694 WMUBRUMUHNYLQY-UHFFFAOYSA-N 334.203 1.736 0 1 EDAF CCNC(=O)Nc1sc2c(c1C(=O)OCC)CCN(C(C)=O)C2 13443730 XALFUWVZTJEODE-UHFFFAOYSA-N 339.417 1.971 0 1 EDAF N#CN1CC[C@H](NC(=O)c2ccnc(N3CCc4ccccc4C3)c2)C1 1857614529 GPFFVTDRKDVTRS-SFHVURJKSA-N 347.422 1.929 0 1 EDAF O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1Cl 6581720 XVLLTVWETVJGPU-UHFFFAOYSA-N 328.777 1.308 0 1 EDAF Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)O 6769744 WLRYXTAVKJNDCG-UHFFFAOYSA-N 331.376 1.133 0 1 EDAF CCOCCCNC(=O)[C@H]1CCCN(c2ncnc3onc(C)c23)C1 7004542 GIHCABWPODZELQ-ZDUSSCGKSA-N 347.419 1.685 0 1 EDAF COc1ccc(N[C@H]2CCCN(C(=O)CCN3CCOCC3)C2)cc1 20782214 QCLAKUXEPMUMHM-KRWDZBQOSA-N 347.459 1.820 0 3 EDAF CCCOc1ccc2c(c1)[C@@H](N(C)S(C)(=O)=O)[C@H](O)C(C)(C)O2 27213612 WYJVNBJXXVCVIH-CABCVRRESA-N 343.445 1.940 0 1 EDAF CC1(C)[C@@H]2C(=COc3ccccc32)[C@]2(O)C(=O)C[C@@]3(O)C[C@@H]1[C@H]2[C@H]3O 2356675452 WEQHNIVLPMYPPS-SLQXHXSISA-N 342.391 1.518 0 1 EDAF CCO[C@H](C[C@H](OC)C(=O)OC)c1c(O)ccc(C(C)=O)c1O 2356814741 CKUUCYLYLUWADU-OLZOCXBDSA-N 326.345 1.956 0 1 EDAF O=S(=O)(c1ccccc1)N1Cc2ccccc2-n2nncc2C1 61924137 RBXQTBHTUUWHHW-UHFFFAOYSA-N 326.381 1.972 0 3 EDAF CN1CCN(C(=O)C[C@]2(C)N=C(c3ccccc3F)N(C)O2)CC1 74373826 USMVOKNLDZDQPF-QGZVFWFLSA-N 334.395 1.330 0 3 EDAF CONC(=O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O 1911572074 KPEZICXNXYLOPU-UHFFFAOYSA-N 340.335 1.752 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)CC)n2)CC1 82203110 MNMCGARJEVAOQO-AWEZNQCLSA-N 335.452 1.681 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C(N)=O)c(O)nc1C)O2 587388773 GPKXRKWOHISZHM-SFHVURJKSA-N 341.367 1.966 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)[C@H]2CO[C@H]1C[C@H](C(=O)O)C2 962930152 KNKHLPUIZCHWNE-GTACMHHNSA-N 344.411 1.239 0 1 EDAF Cc1cccc2c1=NC(=O)C=2NNC(=S)Nc1ccc(Cl)cc1 207730071 QARWZVPHOCNBCM-UHFFFAOYSA-N 344.827 1.408 0 1 EDAF Cc1ncc(-c2nc3ccccn3c2NCCN2CCOCC2)[nH]1 1857556485 CJGJBVCVUBLOMK-UHFFFAOYSA-N 326.404 1.777 0 1 EDAF CCOC(=O)[C@]1([C@@H]2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@@]21 1857567506 XTCJLZLPSSEVIZ-XABSUIGJSA-N 331.368 1.991 0 1 EDAF Nc1nc(N2CCN3CCCC[C@@H]3C2)cc2nc(-c3ccco3)nn12 3817431 NNJCLZSWRSXCMM-GFCCVEGCSA-N 339.403 1.641 0 1 EDAF Cc1nc2nc(CN)nn2c(C)c1CCC(=O)Nc1ccc(F)cc1 6808269 UWCZFFDGXSYQKA-UHFFFAOYSA-N 342.378 1.910 0 1 EDAF O=c1[nH]c2ccc(Br)cc2c(=O)n1CCCn1ccnc1 26376929 OYJBJAOBGNUAJU-UHFFFAOYSA-N 349.188 1.739 0 1 EDAF CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O)[C@]13COC(=O)c1ccccc1 101998723 GHLQXVJMYVGPCU-CAXGVCPASA-N 332.352 1.315 0 1 EDAF N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 61947271 SPPAUICKSNQRNC-GOVILOMTSA-N 342.439 1.284 0 3 EDAF COC(=O)c1cnc(NC(=O)[C@@]2(C)CCN2C(=O)C(C)C)s1 61897608 HCZBCVHJNDVGPH-CQSZACIVSA-N 325.390 1.515 0 3 EDAF COc1cc2c(cc1O)[C@@H]1C=c3cc(OC)c(OC)cc3=CN1CC2 2356849520 PLBBZOAQQGQEIV-INIZCTEOSA-N 339.391 1.550 0 1 EDAF CCN1CCN(CC(=O)Nc2nc3cc(OC)ccc3s2)CC1 73161315 YHWYOPILEFDZTB-UHFFFAOYSA-N 334.445 1.881 0 1 EDAF O=CN(O)CC[C@H](c1ccccc1Br)P(=O)(O)O 72109070 RCLSPMAONIFPJN-SNVBAGLBSA-N 338.094 1.906 0 1 EDAF CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cn2)cc1 1911583528 KJBJFNAAMHVEFW-UHFFFAOYSA-N 333.369 1.831 0 1 EDAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587400900 UCJGRXGJRKMFAE-PIGZYNQJSA-N 335.356 1.653 0 1 EDAF Oc1nc(O)c2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2n1 587091951 PKRZTMDDCFWKQD-UHFFFAOYSA-N 327.222 1.767 0 1 EDAF CCOC(=O)C1[C@H]2CC3(C[C@H]12)N[C@H](C(=O)O)Cc1ccc(O)c(C)c13 963549099 IWEYFAOGLQZZKH-QEEHYYRTSA-N 345.395 1.714 0 1 EDAF c1cn2cc(CNc3nc4nonc4nc3N3CCCC3)nc2s1 12301395 HKRWRHLZLDQQDY-UHFFFAOYSA-N 342.388 1.934 0 1 EDAF O=c1c2c(nc(O)n1O)S[C@@H]1CN(Cc3ccccc3)CC[C@@H]21 1857536964 YWQBEMXVRQTNOY-VXGBXAGGSA-N 331.397 1.650 0 1 EDAF C[C@@]1(c2cc(NC(=O)c3cncnc3)ccc2F)COCC(=N)N1 1857748192 YFTVSHJEIOBWOX-INIZCTEOSA-N 329.335 1.680 0 1 EDAF O=C(C[C@H]1[C@@H]2CN(C(=O)Cc3ccccn3)C[C@H]12)Nc1cccnc1 503817079 ITNWNXBPCRNQTD-OSYLJGHBSA-N 336.395 1.752 0 1 EDAF COc1ccccc1C1=NN2C(c3snnc3C)=NN[C@H]2S1 103207810 QEGVGALMEUUHGL-CYBMUJFWSA-N 332.414 1.814 0 1 EDAF CN1CCC(=O)[C@@]2(CCN(C)[C@@]23C(=O)Nc2ccc(Cl)cc23)C1 58534228 BJHKPAPMLWRFDR-SJORKVTESA-N 333.819 1.714 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@@H]1C(=O)N[C@@H](CO)CC(C)C 2356290601 XGTNPKGGUZNOFV-OAGGEKHMSA-N 341.496 1.135 0 1 EDAF CCOC(=O)CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1 103905815 OLEJABXESBGJAR-UHFFFAOYSA-N 348.359 1.855 0 3 EDAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCOC[C@H]12 103253337 ILEVRVSXJKOWJQ-KYJSFNMBSA-N 338.367 1.481 0 1 EDAF CCc1c(Cc2ccccc2)n([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O 26487272 AQXPPFQAEINNGR-BBRMVZONSA-N 330.384 1.360 0 1 EDAF C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 64502328 WNVXQKKSIHKYCX-SECBINFHSA-N 325.376 1.409 0 1 EDAF in-vitro Cc1cc(N2CCNCC2)nn(CCOc2ccccc2Cl)c1=O 45290525 BNSRDSRLIYKKSZ-UHFFFAOYSA-N 348.834 1.694 0 1 EDAF COC(=O)CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O 40916357 LZXRYUISMBAWAK-DJLDLDEBSA-N 326.740 1.081 0 1 EDAF CNC(=S)NC[C@H]1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 220644528 NWADECSPEHIMSM-LBPRGKRZSA-N 347.400 1.464 0 1 EDAF CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H]2OC(C)(C)O[C@H]21 89469535 HBBIFWIMEWGNHN-QKPAOTATSA-N 331.372 1.837 0 1 EDAF CN(c1ccc(C(=O)O)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143386440 GGUCBVGCHNWUOZ-GFCCVEGCSA-N 338.371 1.766 0 1 EDAF CC[C@@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCNC(C)=O 25429919 NVIKXMKUKPEASL-CABCVRRESA-N 339.480 1.550 0 1 EDAF biogenic CCC(=O)N1CCc2[nH]cnc2C12CCN(C[C@@H]1CCOC1)CC2 95506523 AQKLVJVKKGJWBY-AWEZNQCLSA-N 332.448 1.532 0 1 EDAF O[C@H]1C=C[C@@H](O)[C@@H]2[C@@H]1C1(CC[C@H]2O)Oc2cccc3cccc(c23)O1 299830359 MTHUNPKHURTKGB-GMYLRJOYSA-N 340.375 1.986 0 1 EDAF N=c1nc2c(c[nH]1)C[C@H](NC(=O)c1cc(Br)c[nH]1)CC2 473086282 BLVUHBPPOCCSKR-SECBINFHSA-N 336.193 1.267 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@@H](O)[C@H](C)O)N1 587828520 OBNIIONWYLKGNP-VKILUUEFSA-N 348.212 1.266 0 1 EDAF O=c1n(CN2CCN(c3ccc(F)cc3)CC2)c(O)c2n1CCC2 169714893 QPMIMXRKACZEBE-UHFFFAOYSA-N 332.379 1.220 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1nc(CCc2ccccc2)n[nH]1 101759718 DQHOZROFUZRKCF-VDERGJSUSA-N 334.379 1.901 0 1 EDAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CNC[C@H]1c1cn[nH]c1C2 101870390 WOBJYEYEGSUVEX-YGRLFVJLSA-N 338.820 1.323 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NCc3ccc(F)cc3)[C@@H](O)[C@@H]2O)n1 2356295959 YWQRSNLWWQANMT-IAAVTCLWSA-N 346.402 1.808 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O 2356508895 UHZATJXCFWFCOD-VNHYZAJKSA-N 326.462 1.518 0 1 EDAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)C3CCCCC3)CCN2C1=O 2356619834 VLZRQGSMTGIWRF-PMPSAXMXSA-N 349.475 1.587 0 1 EDAF O=C(NCCNC[C@@H](O)COc1cccc(O)c1)Nc1ccccc1 26957294 HXMLPYMDQQIMGI-MRXNPFEDSA-N 345.399 1.543 0 1 EDAF O=C(c1ccccc1)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 45496967 IBZZEKPIBOAEMB-UHFFFAOYSA-N 340.343 1.099 0 1 EDAF Cc1cc(=O)oc2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc12 40917325 JMRAPBADTYAOKS-AWEZNQCLSA-N 332.400 1.089 0 1 EDAF CNC(=O)[C@@H](NC(=O)c1ccccc1C(=O)OC)c1ccccc1 45323507 BFIKVMXPUMUTCG-HNNXBMFYSA-N 326.352 1.690 0 1 EDAF COc1cc(N2CC[C@H]3O[C@@H](C(=O)NC4CCCC4)CC[C@H]32)ncn1 96187262 QGHOPAAZAFZRJT-RBSFLKMASA-N 346.431 1.670 0 1 EDAF COC(=O)c1cc(/C=C/N2CCC[C@@H]2C(=O)OC)cc(C(=O)OC)n1 238741335 VSCYQUYVNMWCJZ-IZPAUZPXSA-N 348.355 1.263 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccccc1 618015096 SYSNWEBZPHVPER-JOQOYGCGSA-N 338.411 1.511 0 1 EDAF NC(O)=C1C=CN(Cc2ccccc2C[n+]2cccc(C=[N+]=O)c2)C=C1 377815966 HDMGORFLLVQUMK-UHFFFAOYSA-P 348.406 1.846 0 1 EDAF Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H]2CCN3c2ncccn2)c1 299842757 XJGXWKYNMGHQQE-HOTGVXAUSA-N 344.440 1.827 0 1 EDAF C[C@@H]1CC(=O)N([C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)C1=O 653780464 JVURCFMCKMMZQZ-CHWSQXEVSA-N 347.390 1.258 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2c1 587970683 MMAREOPNSWMLHX-IUCAKERBSA-N 338.703 1.502 0 1 EDAF COC(=O)c1cccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587256735 PYRVUAWRDQYFGL-LLVKDONJSA-N 333.388 1.951 0 1 EDAF N[C@@](CCc1cccc(Br)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777374 KBBBFEGYLOFMBR-COPLHBTASA-N 342.189 1.885 0 1 EDAF CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 169355784 KFZJQFDEIOYMBO-VZSYODPGSA-N 346.412 1.235 0 1 EDAF Cc1cc2c(c(O)n1)C(=O)O[C@@H]2[C@]1(O)C(=O)N(C)c2ccccc21 1857767255 IPDUNAZTKMOUNU-GUYCJALGSA-N 326.308 1.171 0 1 EDAF O=c1[nH]c2ccc(N3CCC(O)CC3)nc2nc1Cc1ccccc1 233794 GGHWRIDDIYKUCL-UHFFFAOYSA-N 336.395 1.870 0 1 EDAF CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@H]13 8829470 IPVNWFZBGGPURL-PTERCYJVSA-N 348.395 1.771 0 3 EDAF CO[P@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CCC(=O)O)c1 113011490 KPAGSGXCBISBER-DAOPMYJZSA-N 345.288 1.724 0 1 EDAF COc1cccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)c1 29560160 NGGVYNMPHXVCSG-HXUWFJFHSA-N 340.423 1.911 0 1 EDAF O=C1CN2[C@@H]3CC(OC(=O)[C@H]4CNc5ccccc54)C[C@@H]2CC1C3 100961565 AUTMMRXGMHRYPS-ZKXRDVHZSA-N 326.396 1.933 0 1 EDAF CN(C)CCCNc1nc2cc(-c3cc[nH]n3)sc2c(=O)n1C 61929257 FWLUWFJHJVMBAZ-UHFFFAOYSA-N 332.433 1.749 0 3 EDAF COc1cc(Cc2c(N)nc(N)nc2N(C)C)cc(OC)c1OC 27625216 ICQGLMSFDOQLKR-UHFFFAOYSA-N 333.392 1.324 0 1 EDAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CCC[C@H]12 2356757100 QWLVLKBPONBFQZ-ADAWSYLGSA-N 339.432 1.663 0 1 EDAF COc1cc2c(cc1O)[C@@H]1C=c3cc(O)c(OC)cc3=CN1CC2 2356809838 ATQIFCCWMWDRQY-HNNXBMFYSA-N 325.364 1.247 0 1 EDAF CCO[C@@H](C[C@H](OC)C(=O)OC)c1c(O)ccc(C(C)=O)c1O 2356814743 CKUUCYLYLUWADU-STQMWFEESA-N 326.345 1.956 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3cccc(O)c3OC[C@H]1O2 13378589 ZVSXALWTWGTZSP-FZKQIMNGSA-N 344.319 1.639 0 1 EDAF biogenic CNc1nc(N2CCC[C@@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 82136552 DMBLXBHYDIUZPA-SNVBAGLBSA-N 345.403 1.390 0 1 EDAF C[C@H]1CN(c2ncnc3c2nc(C2CC2)n3[C@@H]2CCNC2)C[C@@H](C)O1 84687655 PTZURNYABASUMV-MBNYWOFBSA-N 342.447 1.852 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@@H]3[C@H]4C[C@@H](C(=O)O)[C@@H]([C@@H](C2)N13)N4C 254014316 VOUMVHRRAVBACH-SDUSXYTHSA-N 330.384 1.106 0 3 EDAF O=C(Nc1nn[nH]n1)[C@@H](c1ccccc1)[S@](=O)c1ccccc1 621478522 WXRXPYXZVZPSKS-JCQPUDPBSA-N 327.369 1.687 0 1 EDAF FC(F)(F)c1ccn(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)n1 587117920 HTISWOZYWJBKFT-UHFFFAOYSA-N 348.292 1.997 0 1 EDAF COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3c2)cc1 169315082 LAKZTEXHSZJXLM-UHFFFAOYSA-N 330.369 1.636 0 1 EDAF Cc1ccc(-c2c[nH]nc2S(=O)(=O)Cc2nnc(N)s2)cc1 1772625772 QLYPGRLAKHWTHO-UHFFFAOYSA-N 335.414 1.793 0 1 EDAF CCOC(=O)[C@@H]1Oc2cccc(OC[C@@H](O)CNC(C)C)c2[C@H]1C 1772601078 GWVSFUQNNCQLAC-IIYDPXPESA-N 337.416 1.852 0 1 EDAF CN(C)c1nc2cc(Cl)c(Cl)cc2n1COC(CO)CO 5849746 GTQFQDMZLWZMCJ-UHFFFAOYSA-N 334.203 1.736 0 1 EDAF Cc1nnc(NC(=O)N[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 13147326 OCMMFDANPMLYGR-BEWSIZLOSA-N 347.400 1.121 0 1 EDAF Cc1cccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 150338592 PYHXNQKHAPMCCM-VDERGJSUSA-N 339.395 1.924 0 1 EDAF CC1=COC(=O)[C@]23CO[C@@H]4[C@]12C(=O)C[C@@]1(C3)[C@@H](O)CC[C@@H](C)[C@]41C 169654916 BAJOUHGLCVMCDJ-GXIBURAJSA-N 332.396 1.979 0 1 EDAF COc1cc(O)c2c(c1OC)O[C@H]1COc3ccccc3[C@]1(O)C2=O 205228722 KHBLHFOPPGVHDO-SCLBCKFNSA-N 344.319 1.633 0 1 EDAF CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc2ncoc2c1 1857641458 AMADUKFLVMDHPY-AWEZNQCLSA-N 342.355 1.775 0 1 EDAF N=[S@](=O)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 103134903 LHCFBZFLYJMOPG-OWJWWREXSA-N 346.408 1.904 0 1 EDAF O=S(=O)(NCCCc1c[nH]cn1)NCc1ccc(Cl)cc1 26846328 DTUOABUNDFFTCP-UHFFFAOYSA-N 328.825 1.620 0 1 EDAF COC(=O)Cc1cc(O)n2nc(NCc3ccccc3OC)nc2n1 21178418 NNKXJLOCBPHXRI-UHFFFAOYSA-N 343.343 1.166 0 1 EDAF CC=C1CN2CC[C@H]1[C@@](CO)(C(=O)CO)c1[nH]c3ccccc3c1C2 2356747844 BMTXNADOMYJNGT-UZLBHIALSA-N 340.423 1.741 0 1 EDAF COc1cc2c(cc1OC)[C@H]1C=c3cc4c(cc3=CN1CC2)OCO4 2356811617 BPRWYWRBMULXNL-MRXNPFEDSA-N 337.375 1.564 0 1 EDAF COCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@@H](C)CN2 82211201 JOHFBVZJJRDVJI-JTQLQIEISA-N 336.417 1.317 0 1 EDAF NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2F)CC1 96932817 BTRGXXLRTXHSFE-UHFFFAOYSA-N 336.392 1.195 0 1 EDAF CC(=O)[C@@H](c1ccc2c(O)nc(O)nc2n1)c1ccccc1C(=O)O 587560707 JCCGKRFXBIKSSZ-CYBMUJFWSA-N 339.307 1.855 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(S(N)(=O)=O)c1)O2 587411177 YGXHHLNSPLSIBN-HNNXBMFYSA-N 332.381 1.931 0 1 EDAF CCOC(=O)C[C@]1(COC)NCCc2ccc(C(=O)N(C)C)cc21 962920624 CFMQEENQXUTXAR-GOSISDBHSA-N 334.416 1.329 0 1 EDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@H]1C(=O)Nc1ccc(F)cc1 1772616213 CSQMTFZXHFTVJT-ZDUSSCGKSA-N 341.298 1.663 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)C[C@@H](O)C4=O)[C@@H]1C=CO[C@@H]1O2 13308665 JUJRETIUKMEFIA-XXNSJGFISA-N 328.276 1.247 0 1 EDAF in-man CCCCN1C(=O)c2ccccc2[C@H](CC(=O)NC(=O)OC)C1=O 13601380 QYCCNVXYJCPAOO-ZDUSSCGKSA-N 332.356 1.825 0 1 EDAF Cc1ccoc1C1=NNC(=CN2CCn3c(nnc3C3CC3)C2)O1 1857576422 JMRVGIFRAXFJRU-UHFFFAOYSA-N 326.360 1.653 0 1 EDAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@@H](N)C4)ccc1c23 1857635657 GPGUNVYMPJAUNT-LLVKDONJSA-N 345.424 1.542 0 1 EDAF NC(=O)c1cc([C@H](O)CNCC[C@@H](O)c2ccccc2)ccc1O 27736311 FEGQWMZBZHERAC-NVXWUHKLSA-N 330.384 1.238 0 1 EDAF NC(=O)c1cc(S(=O)(=O)NCCN2CCCCCC2)cs1 6859588 GNJGOEWXSMDUFH-UHFFFAOYSA-N 331.463 1.001 0 1 EDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)/C1=C(\O)OC[C@@H]1CCCO1 104046148 GLZPFEMHWPQHCC-JDNTWWADSA-N 345.351 1.199 0 1 EDAF CC(=O)O[C@H](C)n1cnc2c(N)nc(I)nc21 27651218 PCSINWRHSOEOHL-SCSAIBSYSA-N 347.116 1.095 0 1 EDAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(O)cc12)c1ccccc1 114344234 IZYYQEHJGDFEGP-OAHLLOKOSA-N 337.383 1.807 0 1 EDAF CCn1c(=O)c(C(=O)O)c(N2CCN(C)CC2)c2ccc(C)nc21 26378751 FGPXYQBCOHJROQ-UHFFFAOYSA-N 330.388 1.175 0 1 EDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NS(=O)(=O)c2ccccc2)cc1 2356321755 QZKQKAFQACDNBS-WNRNVDISSA-N 347.436 1.551 0 1 EDAF COC(=O)c1cnn2c1NCN(CCN1CCc3ccccc3C1)C2 20320063 RGUDBVFSTRNAHL-UHFFFAOYSA-N 341.415 1.371 0 1 EDAF Cc1c(F)c(N2C[C@H](N)[C@H]2C)nc2c1c(=O)c(C(=O)O)cn2C1CC1 28226530 CJNYYMMSHWDEPY-KCJUWKMLSA-N 346.362 1.413 0 1 EDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCCc3ccccc3)[C@@H]2O)c1 2356558449 AKMGDCGXQRESTO-BCYZHJNNSA-N 343.427 1.440 0 1 EDAF CC(C)NC(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@H]1O 2356856145 RXQQZEKRCCQSRH-IPMKNSEASA-N 346.471 1.868 0 1 EDAF CC(=O)N1C[C@H]2CCC[C@H](N3CCN(c4ncccn4)CC3)[C@H]2C1 96063734 FFILFIVGRGWHOF-IKGGRYGDSA-N 329.448 1.246 0 1 EDAF Cc1noc(-c2ccc(N3C[C@@H](Cn4cncn4)OC3=O)cc2F)n1 96928840 BOIGBKSDQXNXOZ-LLVKDONJSA-N 344.306 1.801 0 1 EDAF Cn1cc2c(nc(NCCCCO)n3nc(-c4ccco4)nc23)n1 95574579 ZRMFJBXAOFMDMO-UHFFFAOYSA-N 327.348 1.455 0 1 EDAF Cc1oncc1C(=O)N[C@H]1CN(c2ncccn2)C[C@H]2CCCO[C@@H]12 299841912 BLOVCOZCCYUOCS-VHDGCEQUSA-N 343.387 1.187 0 1 EDAF COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1 299863453 OZDOWCRRNFUMFA-HNNXBMFYSA-N 343.383 1.660 0 1 EDAF COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2c(C(=O)O)cccc12 587638849 WOUJACSQDWTHJJ-UHFFFAOYSA-N 341.323 1.931 0 1 EDAF CNc1ncnc(Cl)c1[C@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552358 PTWRSENDXQSHNW-GWCFXTLKSA-N 348.790 1.874 0 1 EDAF CC(C)c1nn(C)c2c1C1(CCN(c3ncccn3)CC1)NCC2 962922981 TUKJZUJWFYTIRL-UHFFFAOYSA-N 326.448 1.975 0 1 EDAF NC1CCC(n2cc(C(=O)N[C@H]3COc4ccccc43)nn2)CC1 77436618 SPXPOSRYNBHESC-QOZQQMKHSA-N 327.388 1.584 0 1 EDAF Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13132171 HSUFSGFLMQWPQR-UPUJQMMVSA-N 339.395 1.924 0 1 EDAF O=P(O)(O)OCCNS(=O)(=O)c1ccc2ccccc2c1 16051903 FCROUVVWZFPGFM-UHFFFAOYSA-N 331.286 1.227 0 1 EDAF in-vivo CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@H]([C@H]2[C@H]5O)N3[C@@H]1O 169293945 CJDRUOGAGYHKKD-JPFCIWBASA-N 326.440 1.555 0 1 EDAF Cn1c(=O)c2ccccc2c(=O)n1CCCNC(=O)OC(C)(C)C 169350351 VYBFIZLSFNXZJD-UHFFFAOYSA-N 333.388 1.615 0 1 EDAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF 1857605334 TYZLOXBFZYNHEA-AWEZNQCLSA-N 338.379 1.777 0 1 EDAF N=C(N)c1ccc(OCCOCCOc2ccc(C(=N)N)cc2)cc1 3606350 RUGJWTYDBUIXNX-UHFFFAOYSA-N 342.399 1.729 0 1 EDAF in-vitro C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CCN1 64654151 WDDARCQYRWEPSC-QMMMGPOBSA-N 341.198 1.352 0 1 EDAF CC[C@@H](OC)c1nc(-c2c(C)ncc3c2CCN(C(=O)CN)C3)no1 23581441 YKEMPSBHYXVFFL-CYBMUJFWSA-N 345.403 1.381 0 1 EDAF Cc1cc(NC(=O)c2ccc3cc4n(c3n2)[C@H](C)CNC4=O)no1 117702268 UVDOSWDIUBQDQI-MRVPVSSYSA-N 325.328 1.889 0 1 EDAF CC[C@H]1N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@]1(O)[C@H]2CO3 2356661420 AHROCKCOIYEHGE-YUFDPVRASA-N 344.411 1.123 0 1 EDAF COc1cccc(Cc2n[nH]c(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)c1 64675638 VENLZLAJQVKRQO-OKILXGFUSA-N 338.367 1.860 0 1 EDAF Cc1ccn2cc(CCNC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)nc2c1 39371318 SYIWVWSNCHJTSP-GJZGRUSLSA-N 327.384 1.968 0 3 EDAF O=C(NCC1CCCCC1)c1[nH]c(-c2ccncc2)nc(=O)c1O 1911583964 PDENIMCJUMKZJG-UHFFFAOYSA-N 328.372 1.848 0 1 EDAF COC1=C[C@@]23CCC(=O)N2CCc2cc4c(cc2[C@H]3[C@H]1O)OCO4 85490178 WLFMEQAKLOQAMK-OKZBNKHCSA-N 329.352 1.321 0 1 EDAF biogenic,in-vitro OC[C@]12O[C@@H]3[C@@H](OC34CCCCC4)[C@H](O)[C@H]1OC1(CCCCC1)O2 238740849 VBXQXRBWQNZOFJ-PQHDGLIZSA-N 340.416 1.612 0 1 EDAF CN(C)CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CCc1ccccc1 299843263 PLYVVHGUXXKSSE-BJLQDIEVSA-N 346.471 1.956 0 1 EDAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587784207 FNWGKGAQEBZESI-NXEZZACHSA-N 326.312 1.708 0 1 EDAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(S(C)(=O)=O)c2c1 587650298 RIORCBXUEGZWNP-UHFFFAOYSA-N 341.332 1.994 0 1 EDAF COc1cc2c3c(c1)OC1(C[C@@H](C(=O)O)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587448884 HWXSRWHDFNCEIO-MXWKQRLJSA-N 332.308 1.377 0 1 EDAF C[C@@]1([C@H]2CC2(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963222651 ZOCRQBWGSNEDSN-KIGUWFBYSA-N 336.342 1.038 0 1 EDAF COC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(=O)N1C(=O)c1ccc(OC)cc1 5742032 XGGBKJQXPPFKJW-MGPQQGTHSA-N 335.356 1.213 0 1 EDAF CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 5835641 QVHGVNXWZURUQJ-UHFFFAOYSA-N 333.363 1.829 0 1 EDAF CNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1 15952122 HKYGXOHTEUQMTC-UHFFFAOYSA-N 349.368 1.967 0 3 EDAF CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(Cl)cc1 169353666 KZWDNDSFVPGAAV-NWDGAFQWSA-N 337.763 1.182 0 1 EDAF Nc1ncnc2c1c(C1=CCCCC1)cn2[C@@H]1O[C@H](CO)C[C@H]1O 1857568784 BOHQTPLVHWJWHN-XTQGRXLLSA-N 330.388 1.612 0 1 EDAF COc1cc(CCOc2c(C)nc(N)nc2N)cc(OC)c1OC 45168466 UCUTVZBUSLTBDB-UHFFFAOYSA-N 334.376 1.597 0 1 EDAF Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CC(N)C3)n2)cn1 224858945 NRDBSOIRIVKMSF-UHFFFAOYSA-N 346.398 1.363 0 1 EDAF CCN1CC[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C(=O)OC)C1 587435371 FVCASQGGUPIQRX-TYILLQQXSA-N 345.395 1.696 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc(C(C)=O)ccc3[nH]2)n(C)c1 586947657 YNEAQEOCGCQXTG-UHFFFAOYSA-N 332.385 1.679 0 1 EDAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ncc[nH]c-2n1 587201957 DNRGDPOEGBAHJN-LLVKDONJSA-N 341.327 1.747 0 1 EDAF COC(=O)N1CC[C@@]2(O)c3ccc(OC)cc3N(C(=O)OC)[C@@]12C 1772607408 INPXTCCEEXBDDR-HZPDHXFCSA-N 336.344 1.658 0 1 EDAF Cn1nccc1C(=O)NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1 12025644 LMJFDPXKWAEKLZ-ZDUSSCGKSA-N 335.367 1.611 0 1 EDAF COCCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](C(F)F)C2 13687027 ADUJFQUWEZJTQY-ZDUSSCGKSA-N 334.388 1.281 0 1 EDAF Cc1cn2c(nc1=O)O[C@@H]1[C@H](F)[C@H]2O[C@@H]1COCc1ccccc1 169319349 REVIUTIQZPBLNX-ORIJERBGSA-N 332.331 1.765 0 1 EDAF CN1C(=O)C(NCCCCN)=C(c2cn(C)c3ccccc23)C1=O 1857655323 PMAYPGLDGFEXLY-UHFFFAOYSA-N 326.400 1.217 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2c(-c3ccccc3)noc2C)[C@H](O)[C@@H]1O 2356315507 HDGGESHARIAXEV-CLROSIBMSA-N 346.383 1.137 0 1 EDAF CCc1oc2cccc(OC)c2c(=O)c1C(C)(C(=O)OC)C(=O)OC 2356320249 PRDVLNLHGMZZMR-UHFFFAOYSA-N 348.351 1.968 0 1 EDAF CC(C)C=C1NC(=O)[C@@H](CCC(N)=O)n2c1nc1ccccc1c2=O 2356381642 UKYRPVOCKVERNT-CQSZACIVSA-N 340.383 1.330 0 1 EDAF COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1 101397298 ZPZCRHNAIUYXKE-UGYDUONOSA-N 338.363 1.393 0 1 EDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN2CCOC[C@@H]12 28757102 RBUCRYZIRXSCST-KBPBESRZSA-N 339.823 1.524 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)c2c(-c3cccs3)noc2[C@@H](C)O)C1 2356303042 KTVUPOVKBCSUDM-KOLCDFICSA-N 349.412 1.807 0 1 EDAF O[C@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)[C@@H](O)[C@@H]1O 28468207 YNNCSTZOAWTUPJ-FCGDIQPGSA-N 327.380 1.590 0 1 EDAF CC(=O)c1ccc2c(c1)[C@H](O)[C@@]1(NC(=O)[C@H](C)O1)c1ccc(C)nc1-2 2356794021 HROOAXHVRJALTC-WOVYWWTOSA-N 338.363 1.994 0 1 EDAF C=C1CS[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)N=C1C(=O)O 34932135 FYGLCWWPHIWVKN-MFKMUULPSA-N 338.410 1.129 0 1 EDAF in-vitro C[C@@H]1CC(=O)[C@]2(O)c3c(oc4c(O)cccc4c3=O)C=C[C@@]2(O)C1 14685707 IDVLBDVXPXOLGR-CBUPOEEASA-N 328.320 1.443 0 1 EDAF biogenic COC(=O)C[C@]1(C)OC(=O)c2oc(=O)c3c(O)cc(OC)cc3c21 139482841 UUXIFHBKTREDJD-INIZCTEOSA-N 334.280 1.456 0 1 EDAF C[S@](=O)c1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1 45387558 TUCDXZMQSQQAGQ-HSZRJFAPSA-N 327.361 1.697 0 1 EDAF Cc1ccc([C@H]2CNN=C2S(=O)(=O)Cc2n[nH]c(=S)o2)cc1 40428759 HUGJLVOMDUOWPN-SNVBAGLBSA-N 338.414 1.656 0 1 EDAF CCC[C@@](C)(O)[C@@H]1C[C@@H](C)C[C@]2(CN3CCC[C@H]3[C@@](C)(O)[C@@H]2O)O1 238731505 TVKRNRXCYDYICD-HHWBLVPJSA-N 341.492 1.681 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCC1CCCC1 618014726 GUAXKEYKSLFLQA-JOQOYGCGSA-N 344.459 1.891 0 1 EDAF CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1C(=O)c1cncs1 299850418 DTQXOFFGBCQLIV-SECBINFHSA-N 340.430 1.637 0 1 EDAF CN1CCO[C@H]2CN(S(=O)(=O)c3ccccc3F)CC[C@@H]2C1 299842077 CQEJBFVNEDGSAW-OCCSQVGLSA-N 328.409 1.167 0 1 EDAF O=C([C@@H]1CN(Cc2ccccc2F)C[C@H]2OCC[C@@H]21)N1CCCO1 299842449 GLZCKHPVYIZSBD-BFYDXBDKSA-N 334.391 1.827 0 1 EDAF Cn1c(=O)ccc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21 653852918 MCXBTCGZYFONOY-UHFFFAOYSA-N 339.374 1.794 0 1 EDAF CC(C)(C)OC(=O)NC[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587552630 AXVIDYFWULIAQL-SECBINFHSA-N 332.360 1.991 0 1 EDAF COc1cncc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc12 586935043 DPLNTESNBZLJRI-UHFFFAOYSA-N 335.389 1.648 0 1 EDAF N=c1[nH]cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc-2[nH]1 587164182 OJWMJPVOCDERHK-UHFFFAOYSA-N 339.334 1.134 0 1 EDAF O=C1C[C@]2(C[C@@H]3CN[C@@H](C(=O)O)[C@@H]32)Oc2c1ccc1c2CCCC1 587524086 JRLACXZQKHYROS-GZJVQYRHSA-N 327.380 1.962 0 1 EDAF Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCC2)NC3=O)ncn1 1772626569 JEOHNIZYSBQLBI-UHFFFAOYSA-N 346.778 1.588 0 1 EDAF NS(=O)(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1 1772624569 FZMKEWNKSBRKTP-UHFFFAOYSA-N 330.369 1.140 0 1 EDAF O=C(O)C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 13739762 RDSPPHOSNHTINE-QMMMGPOBSA-N 339.145 1.414 0 1 EDAF C[C@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 13886360 BYUOTYDQGYSLFD-SDBXPKJASA-N 331.347 1.710 0 1 EDAF CCCN(C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 201579580 JAKAFOKPEMMKCK-QJPTWQEYSA-N 326.422 1.550 0 1 EDAF COc1cc([C@]2(O)c3ccccc3C3=NCCN32)cc(OC)c1OC 6002635 OOCXBILTCDDTIT-IBGZPJMESA-N 340.379 1.982 0 1 EDAF Cc1cc2nnc(SCC(=O)NCc3cccs3)n2c(N)n1 4355340 PYKYOGUWDBLHID-UHFFFAOYSA-N 334.430 1.485 0 3 EDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCCC4)ccnc32)C[C@@H]1O 27330113 RUGMUNCUMXMEDQ-KKUMJFAQSA-N 332.404 1.817 0 1 EDAF Cc1c(O)cc(C[C@@H](O)C[C@H](O)CCCCCCCO)oc1=O 103239315 NAFBSCAXPHZFLQ-KGLIPLIRSA-N 328.405 1.641 0 1 EDAF COC1=C(OC)[C@@](O)(CCn2ccnc2)N(Cc2ccccc2)C1=O 103275974 UNSLWSGQZVHUAN-SFHVURJKSA-N 343.383 1.509 0 1 EDAF Cn1cc(CN2C[C@@H](F)[C@H](OCc3nc4cnccc4[nH]3)C2)cn1 2356630762 CLEFWEAHPJBJDN-IUODEOHRSA-N 330.367 1.431 0 1 EDAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(Br)c12 114872503 CCHAAFYNHWGLRD-UHFFFAOYSA-N 342.101 1.076 0 1 EDAF COc1cc2c(cc1C(N)=O)[C@]13C[C@H]4OCO[C@@H]4C=C1CCN3CC2 13434574 QCGHEAJFTHQMHI-LMMKCTJWSA-N 342.395 1.323 0 1 EDAF biogenic C[C@H]1C=C[C@H]2C[C@H](O)CC[C@H]2[C@@H]1c1cc(NCCO)c(C=O)c(=O)o1 238740403 ROOOTUHHZZUPIY-NMGOSJPMSA-N 347.411 1.923 0 1 EDAF COc1ccc(-c2cn(CC[C@H]3CC[C@H](N)[C@@H](CO)O3)nn2)cc1 95676041 QGKSTFQSSSITBY-HLLBOEOZSA-N 332.404 1.211 0 1 EDAF O[C@@H]1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1 95557241 DSXKHNQVXUJTRO-CQSZACIVSA-N 347.382 1.389 0 1 EDAF COc1cc2nc(NC(=O)[C@H]3CCC(=O)NN3)sc2cc1OC 618013618 XFPXNABAXQVPMR-SSDOTTSWSA-N 336.373 1.035 0 1 EDAF CCc1cc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)n[nH]1 618014905 MGNBOEAUISGHSL-XAGWURHQSA-N 342.403 1.119 0 1 EDAF CN1CCN(C[C@H]2OC[C@H]3CN(Cc4ccsc4)CC[C@@H]23)CC1 299843761 XSTFSKNJOBGFHJ-KZNAEPCWSA-N 335.517 1.832 0 1 EDAF Cc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)C[C@@H](C)C3=O)CC2)c1 653780474 MNNIEXARNSCOPY-CABCVRRESA-N 343.427 1.427 0 1 EDAF Cc1ccn2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c2n1 653779549 TYIRLXRCNPIKAU-UHFLRCPYSA-N 326.400 1.707 0 1 EDAF CCCc1c(O)ccc2c1O[C@H]([C@@H](O)COP(=O)(O)O)CC2=O 587486008 KZSOHQCNWBTSER-STQMWFEESA-N 346.272 1.149 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586922962 NFJNTTOPAJFXJZ-LBPRGKRZSA-N 345.295 1.971 0 1 EDAF Cc1cccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12 586936208 OAFTVZZQZSYGOE-UHFFFAOYSA-N 344.396 1.302 0 1 EDAF CN(C)CCOc1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255433 OPGNQFZRNYJIDY-UHFFFAOYSA-N 330.388 1.509 0 1 EDAF CN(C)C[C@H](NC(=O)Nc1cc2[nH]nc(N)c2cn1)c1ccccc1 1772592804 UGRVIWICIFIZKX-AWEZNQCLSA-N 339.403 1.965 0 1 EDAF COc1ccc(-c2nc(N)nc(N3CCN(C)CC3)n2)cc1Cl 169349144 VJKFHPVXEQXZBM-UHFFFAOYSA-N 334.811 1.535 0 1 EDAF CCCc1cc(=O)[nH]c(N2NC(C)=C[C@H]2NC(=O)c2cccs2)n1 66258515 CKJOBGAAKWHTJW-ZDUSSCGKSA-N 345.428 1.768 0 1 EDAF NS(=O)(=O)c1ccc(CCn2cnc3sccc3c2=O)cc1 32503345 YZQRDEPRUURJGV-UHFFFAOYSA-N 335.410 1.348 0 1 EDAF Cc1ccccc1CNC(=O)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)c1 73223501 QLTSLQVAFRYRMT-HDICACEKSA-N 336.439 1.976 0 1 EDAF COC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1 199226491 AJLHYDFSAZHSIU-ZLKJLUDKSA-N 325.336 1.027 0 3 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1 587257123 VWIVCAKMSXSYNJ-CQSZACIVSA-N 338.433 1.240 0 1 EDAF O=C([C@H]1CCc2nncn2C1)n1ncc2ccc(Cl)cc2c1=O 587654878 PKIPIKMBFQRTIE-JTQLQIEISA-N 329.747 1.544 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1ccc(S(N)(=O)=O)cc1)[C@@H](C2)C3=O 587450860 VKGALYFDVRIUTA-SUMWQHHRSA-N 345.376 1.831 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586887622 IPHMWSUKMPSMGQ-YUMQZZPRSA-N 335.541 1.458 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2cncc(Br)c2[nH]1 586929945 DODKKXZKNQDWCC-UHFFFAOYSA-N 333.211 1.154 0 1 EDAF COc1cc2c3c(c1)O[C@H]([C@@H]1CN(C)N[C@H]1C(F)(F)F)[C@@H](C2)C3=O 587422568 OLUGHVYCUHAYNK-FCIDVOKBSA-N 342.317 1.808 0 1 EDAF NC(=O)c1cc2ccccc2n1-c1cccc(C(=O)NCC(=O)O)c1 1857746947 ZYDSIEKEKIKNJN-UHFFFAOYSA-N 337.335 1.544 0 1 EDAF COc1ccc(OC)c2c3c([nH]c12)C(=O)Nc1nc(N)nc(N)c1C3 1651643 VIEZDNDYFINKRT-UHFFFAOYSA-N 340.343 1.296 0 1 EDAF CCCn1c(=O)c2c(nnn2[C@H]2CCCC[C@H]2O)n(CCC)c1=O 26749755 BGADFHJEBWKORI-NWDGAFQWSA-N 335.408 1.051 0 1 EDAF C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1 28097466 KQUPCPCXXNNSPN-YOEHRIQHSA-N 326.396 1.805 0 1 EDAF CCCCOCCOc1ccc(CC2C(=O)NC(=O)NC2=O)cc1 101282092 BBGQKLQKGZMCHC-UHFFFAOYSA-N 334.372 1.407 0 1 EDAF COC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2 101505698 OFWZRYQFLJCCNG-PHZGNYQRSA-N 331.416 1.768 0 1 EDAF COCCNC(=O)[C@@H]1CCCN(C(=O)COCc2ccccc2)CC1 61930129 NEBRYXMLQQZTJC-QGZVFWFLSA-N 348.443 1.595 0 3 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@@H](O)[C@H](C=Cc3ccccc3)O2)O1 2356523182 JKIRIPQYXPLBKK-QLCXLMDBSA-N 330.380 1.841 0 1 EDAF C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)N1Cc2ccccc2C1=O 2356544156 FRLHERYJYGBYEO-WMLDXEAASA-N 338.407 1.751 0 1 EDAF CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCCCO 72109006 DDMNOPXTRPXXIY-LCYFTJDESA-N 331.372 1.336 0 1 EDAF C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 77980910 PSLDPNHVCGTMBI-IWCJZZDYSA-N 341.371 1.078 0 1 EDAF COc1nc(C)c(Nc2nc(C)nn([C@H](C)C3CC3)c2=O)c(OC)n1 49050684 UHZZPBUVYQZIIL-SECBINFHSA-N 346.391 1.777 0 1 EDAF CN(CC(=O)OCCN)C(=O)c1csc(Nc2ccccc2)n1 82085757 QIOOCKIQWCWHHS-UHFFFAOYSA-N 334.401 1.461 0 1 EDAF C/C(=C/[S@@](C)=O)n1c(C(=O)c2ccc(Cl)cc2)noc1=O 40422483 AXAFTUBHLGRZAV-NJRZHNRPSA-N 326.761 1.918 0 1 EDAF CCc1nc(C(=O)N(C)CC(=O)OC[C@@H]2CCCN2C)cs1 82074058 ARWBIYPGJYGLRF-NSHDSACASA-N 325.434 1.415 0 1 EDAF CC(C)NC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CC3)C[C@@H]21 95894095 NFRQJDIDESFQGA-GVDBMIGSSA-N 343.427 1.690 0 1 EDAF CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95907525 BNAVMIFMGJWBJF-ZNMIVQPWSA-N 341.452 1.053 0 1 EDAF CC(C)C[C@@H]1COc2cc(N(C)CCO)ccc2S(=O)(=O)N1 95566469 MLLXVRHEACHFAE-GFCCVEGCSA-N 328.434 1.201 0 3 EDAF Cc1nnc(N2CC[C@H]3C[C@H](C(=O)NC4CCCC4)O[C@@H]3C2)s1 299843605 UVFKCUDHUYNSLX-IACUBPJLSA-N 336.461 1.889 0 1 EDAF CC(C)(CO)[C@@H](O)c1nc2cc(I)cnc2[nH]1 586900726 KFUOOZWAOWRWPF-QMMMGPOBSA-N 347.156 1.614 0 1 EDAF COCCn1cc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)cn1 150133813 QKKSJPYVDJXBQN-UHFFFAOYSA-N 338.371 1.821 0 1 EDAF CCCC(=O)C1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1 1772596253 OBTKZWNUFILUDM-UHFFFAOYSA-N 349.412 1.746 0 1 EDAF COc1ccc(NC[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O)cc1 13470311 UGQHMJXTPJHMFZ-JTQLQIEISA-N 345.288 1.901 0 1 EDAF C[C@]12CC[C@H](O)[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(C[C@@]3(OC1=O)C2=O)C[C@@]5(C)O 1857620928 DGWSVODIJYVDQJ-BRNVNGJFSA-N 348.439 1.980 0 1 EDAF CC(=O)N[C@@H]1CCN(C(=O)[C@]2(C)CON=C2c2cccc(Cl)c2)C1 772238 BFXCSGOYHOELHG-RHSMWYFYSA-N 349.818 1.818 0 1 EDAF O=C1CC[C@@H](N2C(=O)c3cccc(Nc4ccccc4)c3C2=O)C(=O)N1 117654740 MEYKZCUSYIEQSY-CQSZACIVSA-N 349.346 1.831 0 1 EDAF CCn1c(O)cc(=O)nc1SCC(=O)Nc1ccccc1OC 101735136 CPUWFRPMPYAPMZ-UHFFFAOYSA-N 335.385 1.708 0 3 EDAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O)Nc1ccccc1 2356504250 IVXTYMKXSCHDNU-IXDOHACOSA-N 342.399 1.121 0 1 EDAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccccc2)N1C 2356837008 LFZLJDJXPDZYJG-JFIYKMOQSA-N 345.443 1.013 0 1 EDAF CN(C)/C(=C1\N=C(c2ccccc2)OC1=O)c1cnc2cccnn12 34533950 LZLKPCBOICTUAP-NXVVXOECSA-N 333.351 1.963 0 1 EDAF O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3cccc4ccccc34)CO[C@H]12 3841764 SOQBJMGNAYIGHB-ZJIFWQFVSA-N 330.409 1.653 0 1 EDAF biogenic COC(=O)c1cc(COc2cnc(OC)cc2C=O)c2nccn2c1 221385100 JCTHZEDSZIFTFR-UHFFFAOYSA-N 341.323 1.916 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCOCC)c1=O 45370096 BYRRJUQRBGDLPW-UHFFFAOYSA-N 342.399 2.000 0 1 EDAF C[C@H](O)C(=O)[C@H]1[C@H](/C=C/[C@H](C)C[C@H](C)[C@@H](C)O)C=C[C@@H](O)[C@@H]1O 138402992 CSOXWJGKEHOXPA-WKWVUSAHSA-N 326.433 1.060 0 1 EDAF CCS(=O)(=O)c1ccc(O)c(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 141916136 FZJSPCGJXFQMBH-IDMWTJEOSA-N 347.392 1.497 0 1 EDAF CC(C)(C)OC(=O)NCC(=O)CCc1cnc2nc(O)nc(O)c2c1 587556391 WSFPYDQZRYSMSQ-UHFFFAOYSA-N 348.359 1.462 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc4[nH]ncc4cc3[nH]2)n(C)c1 586947092 KGQDAPFHQNDXKS-UHFFFAOYSA-N 330.373 1.353 0 1 EDAF CS(=O)(=O)Nc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1 13454917 NONBUKLQWBVKER-UHFFFAOYSA-N 326.330 1.255 0 1 EDAF COCCN1C(=O)C(=O)[C@H](C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 169687773 IMSYJSFGNAVPBT-CABCVRRESA-N 335.356 1.008 0 1 EDAF Cn1cccc1Cc1nnc(SCC(=O)NC[C@H]2CCCO2)n1C 2713753 UXHWPNRTJCWMJG-CYBMUJFWSA-N 349.460 1.132 0 3 EDAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCC(=O)N1CCc2ccccc21 4731018 KJKWEGCZPLURTC-MHGIMSBQSA-N 336.391 1.773 0 1 EDAF CC1=C(Sc2cccc(F)c2)[C@H](COCCO)C(=O)NC1=O 102807413 SSFUYPBGOTXADP-LBPRGKRZSA-N 325.361 1.473 0 1 EDAF O=c1cccc2n1C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 104236158 GDVHRZBZUZQJMU-ZIAGYGMSSA-N 330.409 1.656 0 1 EDAF CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1 27310006 OVVMQIWOMNJQIG-UHFFFAOYSA-N 325.800 1.722 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H]([C@@H](O)c1ccc(O)cc1)[C@@H](O)O2 2356760256 SMHABKAUZFCZBG-DCGLDWPTSA-N 348.307 1.055 0 1 EDAF C[C@H](O)CCC[C@@H]1CCCCC[C@H](O)C[C@@H](O)[C@@H](O)C=CC(=O)O1 2356794889 IEEFPLKAUCOMGP-QUSNUVHPSA-N 344.448 1.442 0 1 EDAF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@H](O)[C@@H]2O 2356829997 JCRVIGWVFXEWSD-ZIFCJYIRSA-N 328.412 1.617 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=CC1=CC(=O)N3C[C@H]2O 15203630 HZOHTLMLLIVQEA-PEELUZDISA-N 343.379 1.690 0 1 EDAF biogenic Cn1c(N2CCNCC2)nc(CCc2cccc(Cl)c2)cc1=O 45290149 LNNKEXCLFYNLNL-UHFFFAOYSA-N 332.835 1.629 0 1 EDAF COCCN1C(=O)c2ccccc2[C@@H]1c1nnnn1Cc1ccccc1 199225126 PZTXPLMATNKMLX-QGZVFWFLSA-N 349.394 1.913 0 3 EDAF CCCCn1nnnc1[C@]1(C)CCC(=O)N1CCCn1ccnc1 95569050 NVZLTUOVCUQQFR-INIZCTEOSA-N 331.424 1.598 0 3 EDAF CN1C[C@H]2CN(C(=O)NCc3ccccc3)CCC[C@@]2(C(=O)O)C1 299843226 ORAIRKUTIJIZKI-MAUKXSAKSA-N 331.416 1.625 0 1 EDAF N=c1nn[nH]n1Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988855 XYIQFMZGPMMXRB-UHFFFAOYSA-N 344.334 1.599 0 1 EDAF COc1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2cn1 586952051 AZCPCKWXYFOMCR-UHFFFAOYSA-N 338.433 1.965 0 1 EDAF CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 169290078 HEASXVRPOKETGL-UHFFFAOYSA-N 337.376 1.565 0 1 EDAF COC(=O)[C@H]1/C(=C(/C/C=C/c2ccccc2)C(=O)O)O[C@@H]2CC(=O)N21 204053644 QEYQIONWPOMBON-MGCVOGGESA-N 343.335 1.559 0 1 EDAF CCC[C@H](c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1 4874107 FGNRXJPEIYZYNK-CQSZACIVSA-N 332.408 1.353 0 3 EDAF COC1=C[C@@H]2C(=O)c3c(cc(O)c(OC)c3O)O[C@@H]2C(OC)=C1O 103534590 SCPFFNCDOFSDHX-RCNPXXIZSA-N 336.296 1.626 0 1 EDAF biogenic,in-vitro O=C1N[C@H]2[C@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 27421254 ABFAWEVXUIIEHP-DLBZAZTESA-N 349.394 1.482 0 1 EDAF COc1ccccc1[C@@H](O)CNCCOc1ccc(O)c(C(N)=O)c1 27980103 NAXMQWKSKGCPBK-INIZCTEOSA-N 346.383 1.202 0 1 EDAF CCO[C@H](C[C@@H](OC)C(=O)OC)c1c(O)ccc(C(C)=O)c1O 2356814740 CKUUCYLYLUWADU-CHWSQXEVSA-N 326.345 1.956 0 1 EDAF O=C(O)c1ccccc1CC(=O)N1c2ccccc2C[C@@H]1C(=O)O 504807291 RSXCIVVSXAAYIZ-OAHLLOKOSA-N 325.320 1.970 0 1 EDAF biogenic CCC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 73295495 YNQQJWVPMFEQFJ-CYBMUJFWSA-N 328.409 1.895 0 1 EDAF N=C(N)c1cc(OCCCCCOc2ccnc(C(=N)N)c2)ccn1 43071500 RIEZSGNYNDGZBW-UHFFFAOYSA-N 342.403 1.673 0 1 EDAF NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccc3ccccc3c2C1=O 49109417 VIKHJADZISQYKC-LBPRGKRZSA-N 326.308 1.155 0 1 EDAF CCOC(=O)c1sc(NC(=O)[C@H](C)N2CCOCC2)nc1C 84653201 MGCQEEOLXDSWBS-JTQLQIEISA-N 327.406 1.287 0 1 EDAF CCSc1nnc(NC(=O)[C@@H]2NNC(=O)[C@H]3CCCC[C@H]32)s1 618014951 PCFZZLXPXWYLRE-HRDYMLBCSA-N 341.462 1.398 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cc3c(cc2[nH]1)OCCCO3 586943791 LBFGQSMRERRNNR-UHFFFAOYSA-N 339.417 1.596 0 1 EDAF CC1CCC(NS(=O)(=O)Cc2nc3cc(N)c(N)cc3[nH]2)CC1 586953658 WYKHPSQMHIWCBE-UHFFFAOYSA-N 337.449 1.725 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cncc(Br)c2[nH]1 586942429 KWIYPYRJOMFERY-UHFFFAOYSA-N 347.238 1.592 0 1 EDAF COc1cc(OC)c2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587202505 DTLMQDFFQILZLI-LBPRGKRZSA-N 348.403 1.659 0 1 EDAF O=C1c2ccc(O)cc2O[C@](CO)(C(=O)O)[C@H]1c1ccc(F)cc1 587358828 XNRZCIVUKIPGBC-YOEHRIQHSA-N 332.283 1.706 0 1 EDAF CCc1cccc2c1[C@@]1(N[C@@H](C(=O)O)Cc3c1nn(C)c3C)C(=O)N2 962708735 JXUIAIISNULKIC-ACJLOTCBSA-N 340.383 1.086 0 1 EDAF Cc1csc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)c1 147106984 ANPHNJXCKYCPNS-KRWDZBQOSA-N 330.409 1.841 0 1 EDAF CCC[C@@H](C(=O)OC)[C@@H]1N=C(NC#N)N(Cc2ccccc2)C1=O 5785631 MMLCNGCBFLHGEG-KGLIPLIRSA-N 328.372 1.413 0 1 EDAF O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cccc4)cc3n2n1 13864083 LBRZSCJIEHCPKW-UHFFFAOYSA-N 329.703 1.713 0 1 EDAF C[C@H](c1nc(=O)c(O)c(C(=O)NCc2ccc(F)cc2)[nH]1)N(C)C 14979416 ZLQVRJXQHXDPCO-SECBINFHSA-N 334.351 1.167 0 1 EDAF COC(=O)C1=CN=C[C@H](C(=O)OC)[C@@H]1c1ccc(C(=O)OC)cc1 169694250 QJWZODPYOMNVGM-JSGCOSHPSA-N 331.324 1.487 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C)oc2C(F)(F)F)[C@@H](O)[C@H]1O 2356295169 TZJKIORIHPMLQA-DMLMCSCLSA-N 337.294 1.093 0 1 EDAF COc1ccccc1NC(=O)OC[C@@H]1CSCCS(=O)(=O)N1 72139540 VIGWFAHLKDUWQM-SNVBAGLBSA-N 346.430 1.279 0 3 EDAF CN(C)C1(C(=O)NCCOc2cccnc2)Cc2ccccc2C1 39446976 FKHBXDANMSJOPP-UHFFFAOYSA-N 325.412 1.676 0 1 EDAF COc1nc(C)c(Nc2nc(C)nn([C@@H](C)C3CC3)c2=O)c(OC)n1 49050680 UHZZPBUVYQZIIL-VIFPVBQESA-N 346.391 1.777 0 1 EDAF Cc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCCN(C)C)co2)cc1 82070805 QGWCODXRUXBZHC-CYBMUJFWSA-N 345.399 1.873 0 1 EDAF Cn1cc(CN2C[C@H]3COC[C@@]3(CNC(=O)c3ccsc3)C2)cn1 299843925 ZUXBKNINJUCNTI-DOTOQJQBSA-N 346.456 1.360 0 1 EDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587205212 ZWMWSBMWUIZSKB-SWLSCSKDSA-N 346.391 1.365 0 1 EDAF O[C@H]1CCN(C[C@H]2CC[C@@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772633458 FKHKOSJBNTWNIX-MJBXVCDLSA-N 340.431 1.946 0 1 EDAF C[C@@H]1CN([C@@H](C(=O)NC[C@@H]2N=Cc3cncnc32)c2ccccc2)C1=O 169367645 CISZNRGMFOAWIA-ISTRZQFTSA-N 349.394 1.286 0 1 EDAF Cc1noc(C)c1CNCC1(COc2cccnc2)C[C@H](O)[C@@H](O)C1 2356301699 ZLSARXCSQJEQIA-IRXDYDNUSA-N 347.415 1.357 0 1 EDAF C[C@H](CO)n1c(=O)n(C)c2cnc3ccc(-c4cnn(C)c4)nc3c21 118533999 UEZNYVYALSSRDB-SNVBAGLBSA-N 338.371 1.237 0 1 EDAF C[C@@H](CNC(=O)Cc1ccccc1)NC[C@@H](O)COc1ccccc1 28755867 YBVHNIFPQHXKEI-FUHWJXTLSA-N 342.439 1.763 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)c(Cl)c21 28766413 ZJGSBOYHSNPUAS-UHFFFAOYSA-N 335.791 1.783 0 1 EDAF CC[C@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)N(C)CCO 5414027 JWIWPXUOLDYUQO-GJZGRUSLSA-N 333.432 1.411 0 1 EDAF biogenic COc1cc2c(cc1O)OC[C@]1(O)c3cc4c(cc3O[C@@H]21)OCO4 6453887 DQXBSJMCLQLJKV-IRXDYDNUSA-N 330.292 1.843 0 1 EDAF biogenic COC(=O)[C@@H]1C[C@](O)(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2N1 73386171 NIJBZHMMNZKAQQ-WPPNPWJKSA-N 349.170 1.293 0 1 EDAF CCOC(=O)[C@@H]1CCCN(Cc2cn([C@H]3CCCC[C@H]3O)nn2)C1 254170014 ZHQIEENBUZDADH-VNQPRFMTSA-N 336.436 1.529 0 1 EDAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2c2n[nH]cc2C[C@@]3(O)[C@H]1C5 253637366 VGCJASRZUDMBDW-BDQAWRDZSA-N 325.368 1.034 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586887525 FNCPCPOEZLVRCK-JTQLQIEISA-N 343.343 1.000 0 1 EDAF Cc1ccc(O)c(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c1 587561038 MKSADVYWLBLBJK-UHFFFAOYSA-N 327.296 1.744 0 1 EDAF CCN(CC)CCCNC(=O)C[C@@H]1Oc2ccc(C)cc2NC1=O 5069719 LYAYWBUMVXVDBT-INIZCTEOSA-N 333.432 1.933 0 3 EDAF aggregator COc1ccc([C@](C)(O)Cn2cc[nH]c2=O)cc1O[C@H]1CCOC1 13438934 ZXQQYCBSDUCBIN-SUMWQHHRSA-N 334.372 1.260 0 1 EDAF CN1CCN(c2nc(COc3ccc(Cl)cc3)nc(=N)[nH]2)CC1 1857765785 SEBUYXSSASIDEU-UHFFFAOYSA-N 334.811 1.268 0 1 EDAF CC(=O)O[C@H]1C#CC=CC#CC[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]12 254114651 ISRXILAUXSHNIP-SOUVJXGZSA-N 329.352 1.647 0 1 EDAF Cc1ccccc1C(=O)O[C@@H]1OC(=O)C(Cl)=C1N1CCOCC1 4320605 AKUBMFCFWJKIFO-MRXNPFEDSA-N 337.759 1.817 0 3 EDAF CCSC1=N[C@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103000385 CVMRTLLBUUCAHI-WOPDTQHZSA-N 332.381 1.499 0 1 EDAF COc1cccc([C@H](CN)Nc2ncnc3c(C(N)=O)cccc23)c1 114343668 YCUXZFDOLJQXOU-HNNXBMFYSA-N 337.383 1.849 0 1 EDAF CC1(C)C[C@@](C)(C(N)=O)c2c1c(CO)n(-c1ccccc1)c2CO 28006940 AWTOPQJLSISKNP-LJQANCHMSA-N 328.412 1.886 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@@H](O)C3)nc21 29332519 DDFMDYPQURVZBJ-SECBINFHSA-N 335.335 1.215 0 1 EDAF COc1c(O)cc2c(c1O)C(=O)[C@H]([C@H](O)c1ccc(O)cc1)[C@H](O)O2 2356760258 SMHABKAUZFCZBG-OGHNNQOOSA-N 348.307 1.055 0 1 EDAF CCCC[C@@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 3871657 AVDLWYHBABSSHC-QWHCGFSZSA-N 329.441 1.260 0 1 EDAF biogenic COc1ccc(NC(=O)Cn2ccc3c(=O)n(C)ccc32)cc1OC 33172136 CXDQVTJZMZPSMO-UHFFFAOYSA-N 341.367 1.996 0 1 EDAF Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1 72123442 BDZSQIOBXDJLKM-UONOGXRCSA-N 342.403 1.156 0 1 EDAF CC1(C)C=C(C(=O)NC[C@@H](O)CNCc2cccs2)C(C)(C)N1 40828605 BHKJDHUTVPRBGQ-LBPRGKRZSA-N 337.489 1.402 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@H](C)C(C)C)n2)CC1 82203383 WBPCICYYNPHXTB-OAHLLOKOSA-N 349.479 1.927 0 1 EDAF N[C@@H](C[C@@H]1C/C(=N\[C@@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O 140367644 QDTWKLJWNHRCPJ-JLWOVMFCSA-N 328.368 1.816 0 1 EDAF in-vitro COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@@H](C(=O)O)NC[C@@H]41)[C@@H](C2)C3=O 587441446 TYZAOJZCSLSXFK-MUZANDFQSA-N 329.352 1.264 0 1 EDAF N=c1[nH]c2nc(CCNC(=O)Cc3ccccc3)nc-2c(Cl)[nH]1 587228754 QTECNZBZVYVFOP-UHFFFAOYSA-N 330.779 1.272 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccc(F)c(Br)c2[nH]1 587260395 VJFQRLKCGVEJBQ-ZETCQYMHSA-N 344.188 1.913 0 1 EDAF COC(=O)C(=O)C[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443246 MKQXJBCJXQJWIN-XIKOKIGWSA-N 330.336 1.724 0 1 EDAF CC(C)Cc1c(O)nc(SCC(=O)NC[C@H]2CCCO2)[nH]c1=O 5129541 ULFNOUWMADFIFO-SNVBAGLBSA-N 341.433 1.061 0 1 EDAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cnn(Cc2ccccc2)c1 12648949 SLVLJBWSJIGQQU-FXUDXRNXSA-N 341.367 1.748 0 1 EDAF COc1ccc([C@H](C)N(C)c2ncc3c(=N)[nH]c(=N)nc-3[nH]2)cc1 1857563829 DJCDPWCLIIINNC-VIFPVBQESA-N 325.376 1.403 0 1 EDAF O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCC(Cc2ccccc2)CC1 2712762 CQXSNDCBEVTRTM-UHFFFAOYSA-N 327.384 1.087 0 3 EDAF COc1ccc([C@@H]2c3ccc(O)cc3O[C@@H]3NC(=O)N=C(N)[C@H]32)cc1 195382662 JOCZQSNNSSPRJD-INMHGKMJSA-N 339.351 1.948 0 1 EDAF Cc1nc(C)c(C)c(N2C[C@H](CO)[C@H](CN3CCCN(C)CC3)C2)n1 91657136 YDAVWCSILIGZID-QZTJIDSGSA-N 347.507 1.084 0 1 EDAF c1cnc(NC[C@H]2OC[C@H]3CCN(Cc4cccnc4)C[C@H]32)nc1 299843898 ZKYUEHPUEAVBLR-BRWVUGGUSA-N 325.416 1.821 0 1 EDAF COCCN1C[C@H]2CN(Cc3ccsc3)CCC[C@@]2(C(=O)O)C1 299843442 RQPIRBNLSNXXSO-NVXWUHKLSA-N 338.473 1.993 0 1 EDAF O=C(O)CN1CN(Cc2ccccc2)S(=O)(=O)c2cc(O)ccc21 653850079 KAZQLEVUNOKCBK-UHFFFAOYSA-N 348.380 1.445 0 1 EDAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385050 BEQVYRXOYNIXJC-MOPGFXCFSA-N 340.379 1.892 0 1 EDAF NS(=O)(=O)Cc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 586930126 MGQOBZYQMYUPRS-UHFFFAOYSA-N 343.368 1.600 0 1 EDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]4[C@H](C(=O)O)NC[C@@H]41)[C@@H](C2)C3=O 587440558 OZJOFKCZJQAQRL-KLDKLHMUSA-N 343.379 1.654 0 1 EDAF C[C@]1(C[C@@H]2C=CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211027 AABJEGGQNXEOHU-MOMAJJCNSA-N 340.427 1.739 0 1 EDAF O=C(O)Cn1c(=O)c(CCc2ccc(O)cc2)nc2cccnc21 1772573489 OBQAOFQJAQIDQZ-UHFFFAOYSA-N 325.324 1.367 0 1 EDAF N[C@@]1(C(=O)O)[C@H](OCc2ccc(Cl)cc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582145 JMJOEJHKSMMCAT-ZNLHFFCSSA-N 343.738 1.450 0 1 EDAF C[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O 13809448 DFNJWJLLEXCFOV-TZQXKBMNSA-N 348.584 1.486 0 1 EDAF O=c1cc(Nc2cc(O)n(-c3ccccc3Cl)c2O)[nH]c(=O)[nH]1 169693298 CJVIFZHJXDMXFP-UHFFFAOYSA-N 334.719 1.662 0 1 EDAF CCOC(=O)[C@H]1C(COC(=O)/C=C/c2ccco2)=NC(=O)N[C@@H]1C 169691963 UMUJWZKQOJLGDI-GAPKYRNGSA-N 334.328 1.568 0 1 EDAF CNC[C@H](O)CN1CCc2c(cccc2C(=O)Nc2ccccc2)C1 1857606706 SMMJZPNSQLUMQZ-KRWDZBQOSA-N 339.439 1.877 0 1 EDAF CCOC(=O)C1=C(N)N=C2NNC(C)=C2[C@H]1c1ccc(N(C)C)cc1 1857773420 TWYCAFUHSYAQGX-CQSZACIVSA-N 341.415 1.364 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O)Nc1ccccc1 2356307118 YCKIIRYDZWCNHJ-HRCADAONSA-N 347.440 1.788 0 1 EDAF Cc1c(-c2nn[nH]n2)oc2c(c1=O)CS(=O)(=O)c1ccccc1-2 100781568 OAOLQYGTIMVRQL-UHFFFAOYSA-N 330.325 1.083 0 1 EDAF CC(C)[C@H](CNO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 26260613 GBVOYECWDKSNKD-DZGCQCFKSA-N 333.388 1.531 0 1 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@@H]1O 2356587069 XJRFONVYVNYVOA-ABFRBSLYSA-N 347.802 1.067 0 1 EDAF CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OC(C)=O)s1 64552913 UIKQHXBVLWFIND-UHFFFAOYSA-N 349.368 1.821 0 1 EDAF O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@@H]1O)CC2 28233027 MNECXAQPOPQUGS-IRXDYDNUSA-N 329.444 1.718 0 1 EDAF CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O 33363610 XDBKDRRIZBSEDB-ZGFBFQLVSA-N 338.433 1.022 0 3 EDAF O=c1nc2oc(-c3cccc(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 36144091 HDOMTYGIAXABKT-NWANDNLSSA-N 344.323 1.003 0 1 EDAF COC[C@@H](C)Nc1nc(N2CCN(c3ccccn3)CC2)ncc1C 82203330 OMSLMHASALACNV-OAHLLOKOSA-N 342.447 1.953 0 1 EDAF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1NCC[C@@H]1c1ccccc1 96272470 SHBYTXUAOAQZPN-FGTMMUONSA-N 337.423 1.345 0 1 EDAF CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2c(n[nH]c2O)C[C@]1(C)O 248289070 ISQRJJLVEYIAOG-XUWXXGDYSA-N 346.383 1.742 0 1 EDAF Cc1noc(C)c1CN1C[C@H]2COC[C@H](C(=O)N3CCCCO3)[C@@H]2C1 299842608 VCSWAVLOLUBEGP-UAGQMJEPSA-N 349.431 1.540 0 1 EDAF COc1cc(N2C[C@H]3COC[C@@]3(COCc3ccncc3)C2)ncn1 299841794 NGXAKISESKJDKD-YJBOKZPZSA-N 342.399 1.550 0 1 EDAF CCc1ccc(O)c(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c1 587561908 XXLKMBLTLDWEQW-UHFFFAOYSA-N 341.323 1.998 0 1 EDAF COCC(=O)Cc1nc2cccc(I)c2[nH]1 587562943 JTOXTTHBVPOJAF-UHFFFAOYSA-N 330.125 1.926 0 1 EDAF CCOC(=O)[C@H]1COCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587452494 DJJIPFNZLCKIPR-VFVRVIDISA-N 332.352 1.781 0 1 EDAF COc1cc(-c2nc3cnncc3[nH]2)ccc1OCC(=O)NC(C)C 587223912 ORJNFHUMNLEKGD-UHFFFAOYSA-N 341.371 1.932 0 1 EDAF CN1CCc2cn(C)nc2[C@]1(C)C[C@]1(O)C(=O)Nc2ccccc21 963955585 QNCICNUYEHFZIG-ZWKOTPCHSA-N 326.400 1.353 0 1 EDAF CCn1c(N2CCN(c3ccnc(CO)n3)CC2)nc2ccccc21 13472146 BCKYQDIGOJEGDR-UHFFFAOYSA-N 338.415 1.665 0 1 EDAF CC[C@@H](Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O 13759708 AVCVWHRIQBAKSV-LLVKDONJSA-N 328.401 1.754 0 1 EDAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(C)cn3)[C@H]2O)c1 2356296583 MQBXOPIDJCUYGU-DZVNLGKHSA-N 345.399 1.016 0 1 EDAF CC(=O)O[C@H]1[C@H]2CC(=O)[C@]34CCCN(CCC[C@@]23C(=O)C[C@H]1C)C4 2356553057 MHLRCIPNSYRBQZ-BBYRXKHUSA-N 333.428 1.978 0 1 EDAF CC(=O)C[C@]1(O)CC(=O)c2c(Cc3cc(O)cc(=O)o3)cccc2O1 2356790513 FRDPSBQWNGPHFD-GOSISDBHSA-N 344.319 1.569 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(F)cc2)c1=O 1911573982 DEWOJTIPOJTWSF-UHFFFAOYSA-N 343.358 1.288 0 1 EDAF N=c1nc(-c2cc(OC3CCOCC3)c3c(=N)[nH][nH]c3c2)cc[nH]1 1911577048 XDMYLJQYUCKWAC-UHFFFAOYSA-N 326.360 1.403 0 1 EDAF COc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 84634481 OXRTXINTESDNAH-UHFFFAOYSA-N 339.277 1.778 0 1 EDAF O=C(c1cccnc1)N1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 299842446 GKSAOQDOYBSYIO-RDJZCZTQSA-N 339.370 1.951 0 1 EDAF CCS(=O)(=O)N1C[C@H]2OCCN(Cc3cccs3)C[C@@H]2C1 299842697 IXKJTINAIQSIPS-TZMCWYRMSA-N 330.475 1.230 0 1 EDAF OC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccc(Br)cc3)=NO[C@H]12 653802169 BZLDPXLBLRKWIJ-IQOUGMIPSA-N 326.190 1.789 0 1 EDAF CCOC(=O)[C@]1(c2csc(N)n2)CC(=O)c2cc(C)cc(N)c2O1 587415136 XOSHUQHJXBHBMB-MRXNPFEDSA-N 347.396 2.040 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN=CNC2=O)N1 587795928 PEJQHZRJXVRSTL-WPPNPWJKSA-N 326.169 1.476 0 1 EDAF CCS(=O)(=O)NCCCc1nc2cccc(C(=O)OC)c2[nH]1 586944063 OUANAZJXVOWHPQ-UHFFFAOYSA-N 325.390 1.221 0 1 EDAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCO)[nH]c3c2)cc1 586894633 PMDMPPYLFKTKHW-UHFFFAOYSA-N 347.396 1.907 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3cccc(O)c3[nH]2)cc1 586946807 QBEOJLCLWWIHIT-UHFFFAOYSA-N 331.397 1.962 0 1 EDAF CC(=O)Nc1nccc(-c2cccc(NC(=O)c3nccnc3N)c2)n1 1772607621 YLTOKSANARUDNJ-UHFFFAOYSA-N 349.354 1.727 0 1 EDAF Clc1ccc2c(=NC3=NC[C@]4(CN5CCC4CC5)O3)nc[nH]n12 1772614914 ATIMCFKVAJMJPB-OAHLLOKOSA-N 332.795 1.067 0 1 EDAF CC(C)CNC(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2 1857616774 HLEIMESYMLQAQC-ULQDDVLXSA-N 345.443 1.758 0 1 EDAF Cc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@H](C)[C@]4(C)CO 2356408465 GUNNDPQJPULDQY-MDTSDYNXSA-N 344.319 1.495 0 1 EDAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CCOP(=O)(O)O)C1 29306452 MKLJSHVNVREZRX-IUCAKERBSA-N 327.281 1.249 0 1 EDAF Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccccc3)C[C@H]21 2356594003 FCMGPFDAHIIPKG-HZPDHXFCSA-N 326.400 1.032 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)CC3)nc21 29333844 ZUNGBORULIPQOY-UHFFFAOYSA-N 348.378 1.429 0 1 EDAF CCCn1c(=O)c2nc([C@H]3CCC[C@@H](N)C3)[nH]c2n(CCC)c1=O 29555683 UJIBBITWRBXXCH-NWDGAFQWSA-N 333.436 1.691 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(C)cn3)[C@@H]2O)cc1 2356720498 BOYCPZSMVMJNRT-SFFUCWETSA-N 345.399 1.016 0 1 EDAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N21 6266457 NBSFBPWFMYFHGY-IAQYHMDHSA-N 327.384 1.207 0 1 EDAF biogenic CC(=O)C1=COC[C@@H]2[C@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@@H](C[C@@H]12)N3 14417382 JUWMPKQYUSKQSY-DBHHNWIFSA-N 338.407 1.771 0 1 EDAF biogenic COCCNc1ncc(C(=O)N2CCOCC2)c(-c2ccco2)n1 82142234 QXRUODJANUMVTB-UHFFFAOYSA-N 332.360 1.267 0 1 EDAF CN(C)[C@@H](CC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 84728936 JBYNTCYSLIKHBX-HOTGVXAUSA-N 331.460 1.792 0 1 EDAF COc1c(C/C=C(\C)CCC(N)=O)c(O)c2c(c1CO)COC2=O 140512112 PRKAMQKRPBLSND-YCRREMRBSA-N 335.356 1.318 0 1 EDAF C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@H]23 238748268 HKODIGSRFALUTA-LSAQYHETSA-N 335.400 1.193 0 1 EDAF Cc1ccc(S(=O)(=O)N2C(=O)N[C@]3(C[C@H]4CC[C@H]3C4)C2=O)cc1 299844839 XLKPWHOZLJWZMV-MKBNYLNASA-N 334.397 1.794 0 1 EDAF CNC(=O)[C@H]1C[C@H]2OCC[C@@H]2N(CCOc2ccc(Cl)cc2)C1 299843711 WXOPXUMFWGRSPD-VBNZEHGJSA-N 338.835 1.944 0 1 EDAF N[C@@H]1CCc2cccc(-c3cccc(S(N)(=O)=O)c3)c2CC1=O 473084598 SSUZGSGMRQFYQV-MRXNPFEDSA-N 330.409 1.386 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(C(=O)c2ccncc2)C1)N1CCCC1 299841997 HTAYGNGJQOKBQF-HRCADAONSA-N 329.400 1.324 0 1 EDAF NC(=O)c1cccc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586967828 GURPXOHWXWDGFF-UHFFFAOYSA-N 328.353 1.901 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc(Br)cc(F)c3[nH]2)[C@H]1C(=O)O 587971331 ZQHRJNWTAVCEOG-WHUPJOBBSA-N 343.108 1.963 0 1 EDAF CC(C)NC(=O)N1Cc2ncn(Cc3ccccc3)c2C[C@@H]1C(=O)O 13446636 VMMBUGZOKCRFAL-MRXNPFEDSA-N 342.399 1.861 0 1 EDAF Cn1c(=O)c2c(nc(-c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O 13832733 HRXUMICJYDPMMR-UHFFFAOYSA-N 338.289 1.657 0 1 EDAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@@]2(CO)C=C[C@H]3O2)cc1 169690186 ZBGUMDYNSUSBNP-PXAZEXFGSA-N 329.308 1.643 0 1 EDAF CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 10704 WDVARCXIMHNTPQ-UHFFFAOYSA-N 345.374 1.924 0 1 EDAF N[C@@H](CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386633 SIOOFUCZBZQYKE-NSHDSACASA-N 333.344 1.304 0 1 EDAF endogenous,in-vitro CC[C@@H](C)[C@H](N)C(=O)OC[C@@H]1CC(c2ccc(OC)c(O)c2)=NO1 28021803 SEJSQMOBZOCMJW-XAGWURHQSA-N 336.388 1.810 0 1 EDAF CCOC(=O)c1cn(COCCO)c2cc(Cl)ccc2c1=O 28569683 REUBOGJVFHDIOV-UHFFFAOYSA-N 325.748 1.798 0 1 EDAF CC(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356561308 YAOZGIFLSKPQLA-MLHJIOFPSA-N 333.476 1.890 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](N(CC2CC2)CC2CC2)[C@H]1O 2356682299 QMONZEBSJXCTMF-XYJFISCASA-N 338.492 1.789 0 1 EDAF COc1nc(CC(F)(COC(C)=O)COC(C)=O)c(C)c(OC)n1 72127885 DPZWMQFDLCIQSJ-UHFFFAOYSA-N 344.339 1.179 0 1 EDAF COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1 40395113 PLCKTMGWXIPGQX-UHFFFAOYSA-N 344.396 1.899 0 1 EDAF CCc1nc(C(=O)N[C@H](C)C(=O)NCc2ccccc2N)cs1 82070522 LPNRJXCWMLLDGE-SNVBAGLBSA-N 332.429 1.722 0 1 EDAF CC(C)NC(=O)N(C)C[C@H]1Oc2ncccc2C(=O)N(C)C[C@H]1C 95662894 KVVNGZACTYFDQU-TZMCWYRMSA-N 334.420 1.601 0 1 EDAF CN1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587582472 LLQQVECZRIRGLJ-KBXCAEBGSA-N 325.320 1.955 0 1 EDAF COC(=O)CC[C@]1(C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440699 ALYWLIUBRGUNHJ-DIFFPNOSSA-N 334.324 1.308 0 1 EDAF CN1CCN(c2ccc3nc(C[S@@](=O)CC4CC4)[nH]c3c2)CC1 586958906 JZBKRUGNFSRMFO-QHCPKHFHSA-N 332.473 1.973 0 1 EDAF O=C(O)CN1N=C[C@]2(NCCc3nc4ccccn4c32)c2ccccc21 962982737 JUSSVFVBRMWPHJ-IBGZPJMESA-N 347.378 1.614 0 1 EDAF Oc1nc(O)c(I)c(CN2CCCCC2)n1 1857583623 MRYRITLXISAESU-UHFFFAOYSA-N 335.145 1.478 0 1 EDAF CC(C)CNS(=O)(=O)c1ccc(NC(=O)C(C)(C)O)c(Cl)c1 13808785 WFJUFNKDUQHULP-UHFFFAOYSA-N 348.852 1.984 0 1 EDAF Cc1cc(OC2CS(=O)C2)cc(C(=O)Nc2nc(C)cs2)n1 1857551683 QQGMUSAGVJMKBX-UHFFFAOYSA-N 337.426 1.917 0 1 EDAF N=c1nc(-c2ccccc2CO)[nH]c(=NCc2cccc(F)c2)[nH]1 1857606687 OHVXXPXQNDFERW-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF Cc1ccc(C2=NN(CCC(=O)N3CCOCC3)C(=O)CC2)cc1 221039 DCGWLKAWHUGPSE-UHFFFAOYSA-N 329.400 1.570 0 1 EDAF COCCn1c(=O)c(C)nc2cnc(OCc3ccccc3)nc21 4238314 RFRNXVPPBNOLNQ-UHFFFAOYSA-N 326.356 1.720 0 1 EDAF Cc1nn2cnnc2c(C)c1CCC(=O)NCCN1CCCCC1 9689461 ALVPUORPZWHKID-UHFFFAOYSA-N 330.436 1.276 0 1 EDAF c1ccc2c(c1)OCc1ncccc1[C@H]2NCCN1CCOCC1 27869907 LTFXIOCPIBSTGL-LJQANCHMSA-N 325.412 1.985 0 1 EDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3cccnc3)c1n[n+]2[O-] 29058611 GIILAQJWQFIMJP-UHFFFAOYSA-N 335.323 1.541 0 1 EDAF CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21 39005962 BGAFNOWEEIIXLD-JTQLQIEISA-N 333.363 1.957 0 1 EDAF COc1cc2c(cc1O)OC[C@@]1(O)c3cc4c(cc3O[C@H]21)OCO4 6453884 DQXBSJMCLQLJKV-IAGOWNOFSA-N 330.292 1.843 0 1 EDAF biogenic c1cncc(CN2CCc3ncnc(NCCc4c[nH]cn4)c3CC2)c1 72408278 CGKWYMHIFQVRPJ-UHFFFAOYSA-N 349.442 1.850 0 1 EDAF O=C(O)CN1C(=O)S/C(=C/c2coc3ccccc3c2=O)C1=O 40404065 KJXXIQAZJIHTSX-VZUCSPMQSA-N 331.305 1.914 0 1 EDAF CCC[C@@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)NC(C)C 40401380 ZZYZUUMDQKOEFL-LLVKDONJSA-N 326.397 1.751 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H](CCO)[C@@H]1C[C@H]23 238779920 YMYGILADDTVCRX-AFTNEDFKSA-N 340.423 1.883 0 1 EDAF CNC(=O)Cc1cc2nccc(-c3c(OC)cccc3OC)n2n1 299850281 XUQFZUSWOUJGLR-UHFFFAOYSA-N 326.356 1.702 0 1 EDAF CN(Cc1ccon1)C[C@@]1(O)CCCN(Cc2ccccc2F)C1=O 12298752 KPPGOHRTHWXSAA-SFHVURJKSA-N 347.390 1.799 0 1 EDAF Cc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1 169309502 ARHKFMAWHLNWAS-UHFFFAOYSA-N 340.364 1.675 0 1 EDAF C=C1C(=O)O[C@H]2CC(C=O)=C[C@H]3O[C@H]3C(COC(=O)C(C)C)=CC[C@@H]12 254074711 DKEPXXSPYUPBQB-NXOAAHMSSA-N 346.379 1.896 0 1 EDAF C[C@@]1(C(=O)N[C@H]2CCCCNC2=O)CON=C1c1cccc(Cl)c1 772704 IOPZQBNUMDDUOT-SUMWQHHRSA-N 349.818 1.866 0 1 EDAF CC[C@H](C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O 2457922 LRJUCCMRTBREAY-LBPRGKRZSA-N 329.400 1.341 0 3 EDAF COc1cc(CCC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc(OC)c1OC 103257372 UJLCZHYYSHAHDZ-GASCZTMLSA-N 348.443 1.713 0 1 EDAF COCCCNC(=O)C1CCN(c2cnc(N3CCCC3)nc2)CC1 65166333 ZPIHJTCQFZBKFJ-UHFFFAOYSA-N 347.463 1.446 0 1 EDAF O=C(CN1C(=O)CNC1=O)Nc1c2c(nc3ccccc13)CCCC2 29253733 ZXKCZGWDUDYUCR-UHFFFAOYSA-N 338.367 1.604 0 1 EDAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3C)[C@@H]2O)cc1 2356657745 RTHFINJBVKRKRL-SFFUCWETSA-N 345.399 1.016 0 1 EDAF CC=C(C)C(=O)O[C@H]1[C@@H](C(C)C)[C@@H](OC(C)=O)C=C(CO)[C@H]1O 2356859518 SVOMAJGEVHTUPF-JONQDZQNSA-N 326.389 1.362 0 1 EDAF COc1cc(OC)c(S(=O)(=O)N2CCC[C@@H]2C)cc1NC(C)=O 73258854 VDICFNLNSAAOEC-JTQLQIEISA-N 342.417 1.835 0 1 EDAF C[C@H](O)c1cn(C2CCN(C(=O)C3(C)CCN(C)CC3)CC2)nn1 48488841 QXLFGAWFRKOKFL-ZDUSSCGKSA-N 335.452 1.227 0 1 EDAF CN(C=O)C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146148555 CHHREJKMCDNSQY-UHFFFAOYSA-N 325.315 1.554 0 1 EDAF COc1ccccc1N1CCN(c2ccncc2S(N)(=O)=O)CC1 96932819 NKDFYJLFMUNEAW-UHFFFAOYSA-N 348.428 1.064 0 1 EDAF CN1C=CN(COCCN(C)S(=O)(=O)C(F)(F)F)/C1=C\N=O 148139961 WBQBQSGJZNFXEB-CLFYSBASSA-N 344.315 1.026 0 1 EDAF CCC[C@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1c(O)cccc1[C@@H]3O 96921449 VMJVMTNZBQFQTG-VOYRUMQBSA-N 348.351 1.562 0 1 EDAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2[C@H](OC(=O)CC(C)C)[C@H](O)[C@@H](C1)N2C 231211561 NQACTVWQBJPZMD-KLAIAYPRSA-N 339.432 1.660 0 1 EDAF C[C@@]12C(=O)CC[C@]1(O)[C@]1(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O 255237295 MTBGAAUKKFQUTN-VKXHCMQHSA-N 336.428 1.080 0 1 EDAF COc1ccc(S(=O)(=O)Cc2nc3ccc(C(=N)N)cc3[nH]2)cc1 586920291 HEUZTAVSJCIHRO-UHFFFAOYSA-N 344.396 1.829 0 1 EDAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(C(O)O)[C@@H](C2)C3=O 587453731 ZROKBCRAFOXMCT-LIRRHRJNSA-N 326.348 1.957 0 1 EDAF COc1c(Cl)cc2c(c1Cl)NC(=O)N(C)[C@]21NC(=O)NC1=O 13456050 WPEXKNMOONRYQB-GFCCVEGCSA-N 345.142 1.472 0 1 EDAF CO[C@H]1C=CC2=CCN3C(=O)C(=O)c4cc5c(cc4[C@]23C1)OCO5 15203890 QYDKZFIIDLSXCP-VOJFVSQTSA-N 325.320 1.550 0 1 EDAF biogenic Cc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1 169299416 JRDUHJWDRYKTQG-KKYDWHDCSA-N 329.352 1.674 0 1 EDAF CNC[C@H](O)CN1CCc2c(cccc2NC(=O)c2ccccc2)C1 1857550801 VKISUMDCJYMHSN-KRWDZBQOSA-N 339.439 1.877 0 1 EDAF Cc1cc(O)nc(-n2cc(C(=O)N3CCc4ccccc4C3)nn2)n1 1857610643 VDZKCOILUJRDRJ-UHFFFAOYSA-N 336.355 1.270 0 1 EDAF O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O 15206042 PHAPESVEHHOBEI-ZTYXSZCMSA-N 340.416 1.611 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@@H]1O)c1cccs1 2356339956 CRIHULZUOARCGP-OBJOEFQTSA-N 338.454 1.458 0 1 EDAF CN(CCO)CCCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O 27619854 LRLKAUMICHBHGZ-LJQANCHMSA-N 330.428 1.334 0 1 EDAF O=C(Cc1ccccc1)Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1 103166912 IULORPIYOOGGFV-OAHLLOKOSA-N 340.404 1.750 0 1 EDAF CC(C)N1CCC(N2CCN(Cc3cccnc3)C[C@@H]2CCO)CC1 59830148 JJHNFKUQIGCPRA-FQEVSTJZSA-N 346.519 1.823 0 3 EDAF C[C@H]1N(c2nc(-c3ccncc3F)cc(=O)n2C)CCOC1(C)C 114419251 AWAVDYSFJHYFSJ-LLVKDONJSA-N 332.379 1.985 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@@]2(C)[C@@H]13 2356458015 DNGBQDFHRYFOBU-LAXOKWMRSA-N 348.395 1.116 0 1 EDAF CC1(C)[C@H]2CC[C@]34OC(=O)[C@@](C)(CC[C@@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@H]4O 2356740755 IBFNGDCMVFFJMH-RJHQWQIJSA-N 338.444 1.627 0 1 EDAF CS[C@@]1(CO)C(=O)N2c3ccccc3C[C@@]2(SC)C(=O)N1C 2356806298 VRMGNHSNVZMDQN-CABCVRRESA-N 338.454 1.159 0 1 EDAF Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@H]1CCCC[C@H]1O 28371104 OAYFBDCWIKYBAY-VLCBPTRESA-N 332.429 1.452 0 1 EDAF CC(C)N1CCN(C(=O)c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1 72179609 QDPDRXXIJJDDNM-UHFFFAOYSA-N 340.427 1.614 0 1 EDAF O=C1c2cccnc2-c2c1c1ccccc1c(=O)n2CCCNCCO 72123505 QYNVCRUVECKNFH-UHFFFAOYSA-N 349.390 1.580 0 1 EDAF CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5 15266242 NWAYYOQRSAEORM-BTPDRXCOSA-N 329.352 1.103 0 1 EDAF biogenic C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1C1CC1 199231651 FHTCZLUCKHQCME-KRWDZBQOSA-N 348.424 1.893 0 3 EDAF COCCNc1ncc(-c2ccncc2)nc1N1CCCN(C)CC1 45336640 AKJIQQSUVUVADO-UHFFFAOYSA-N 342.447 1.739 0 1 EDAF C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1[C@@H]4C(=O)OC 238771787 YCKYNHMNVMJPAX-OSFMWTSDSA-N 340.423 1.882 0 1 EDAF Cc1cc(=O)[nH]c2cc(N3C(=O)CS[C@@H]3N3CCOCC3)ccc12 96905478 FYEUTKWEYVOWRF-QGZVFWFLSA-N 345.424 1.532 0 1 EDAF O=C1C[C@]2(C[C@@H]3CN[C@H](C(=O)O)[C@H]32)Oc2c1ccc1c2CCCC1 587524092 JRLACXZQKHYROS-XJSCNUFRSA-N 327.380 1.962 0 1 EDAF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21 13325239 CCBNOSMFTUQQLZ-YRHDVQTESA-N 348.395 1.138 0 1 EDAF biogenic O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCCc1ccccc1 4035419 HHANHDMIUFEDEW-MVJTYMMSSA-N 338.407 1.543 0 1 EDAF NCC(=O)NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccccc1 29127831 WRXKFTMLELOBNB-LAUBAEHRSA-N 349.434 1.609 0 1 EDAF O=C(O)CCCC[C@H](O)[C@H](O)CCCCCC[C@@H]1CC[C@@H](O)[C@H]1O 2356598745 ZYGNYPSDDFZPTR-QFXBJFAPSA-N 346.464 1.826 0 1 EDAF C[C@]1(O)C[C@@H](O)[C]2C=CN([C@@H](Cc3ccc(O)cc3)C(=O)O)C=C21 2356839974 ZBYCARSBWIJSOW-JZXOWHBKSA-N 330.360 1.191 0 1 EDAF N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cn2)nc1 43060190 LEMFPGFSJVOCFA-UHFFFAOYSA-N 342.403 1.673 0 1 EDAF COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)=NCC2 84757915 STVYJCDTYMALCL-UHFFFAOYSA-N 346.408 1.745 0 1 EDAF Cc1ccc(S(=O)(=O)N2CCO[C@H](C3=CCCN(C)C3)C2)cc1 40846354 BHNLBZUKHWTJKF-KRWDZBQOSA-N 336.457 1.646 0 1 EDAF COc1cccc2c(C(=O)NCc3cccc(CO)n3)nc(N)nc12 1772616948 KRGXVVXVTOBVEQ-UHFFFAOYSA-N 339.355 1.038 0 1 EDAF Cc1cccc(S(=O)(=O)Nc2ccc3c(=O)n(O)c(O)nc3c2)c1 1857534227 TZKABFXDRQCKGF-UHFFFAOYSA-N 347.352 1.449 0 1 EDAF CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 590658245 DPPNPOIRFLEVOR-PKSOCPPESA-N 347.459 1.054 0 1 EDAF O=C1C[C@](O)(Cc2ccccc2)C(O)[C@@](O)(Cc2ccccc2)C1 3785912 LGJOEOYUZIJXSI-WOJBJXKFSA-N 326.392 1.658 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc2ncccc2c1 4168428 OXFAUNBEYLXQFP-GGNLRSJOSA-N 347.374 1.980 0 1 EDAF CN1[C@@H]2CNC[C@@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2 100829145 PQOVTKYMLRVRFH-GJZGRUSLSA-N 328.460 1.928 0 1 EDAF OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)C[C@@H]2O 28761567 AKUOJWDGUSDCKF-XREXNNHRSA-N 329.404 1.485 0 1 EDAF O=C(NC1CCCCC1)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O 2356316410 GYZQVEOHAZULKW-YESZJQIVSA-N 340.464 1.066 0 1 EDAF COc1ccc2c(=O)c3c(n(C)c2c1OC)O[C@H](C(C)(C)O)[C@@H]3O 2356519935 SRSGLQXGHZXIJZ-HIFRSBDPSA-N 335.356 1.121 0 1 EDAF O=C1O[C@H](n2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c2ccccc21 28231652 PWGDVXXZKZGWGG-OCCSQVGLSA-N 332.287 1.175 0 1 EDAF NC1=NC2(CCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 72105029 XRKQPUUUPQMKIQ-UHFFFAOYSA-N 335.383 1.742 0 1 EDAF O=C(OC[C@@H]1CCOC1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377871778 OJOTYQLMNVPQBO-SECBINFHSA-O 349.754 1.577 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN=CNC2=O)N1 587795922 PEJQHZRJXVRSTL-FUXBKTLASA-N 326.169 1.476 0 1 EDAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(C)nc3[nH]2)cc1 586947414 XXMHETVDLBPNLR-UHFFFAOYSA-N 330.413 1.960 0 1 EDAF CCS(=O)(=O)NCCCc1nc2ccc(C(=O)OC)cc2[nH]1 586943576 FKEAPNLBTVAOJK-UHFFFAOYSA-N 325.390 1.221 0 1 EDAF O=C1CC=C(c2nc3c(O)ncnc3[nH]2)NN1Cc1ccc(F)cc1 587163465 JFAWRPNMWQIKSN-UHFFFAOYSA-N 340.318 1.476 0 1 EDAF COC(=O)[C@H]1CC(=O)[C@@H](C(=O)OC)c2c1nc1cccc3c1c2CC3 587212674 CCIXOIAOVVBICR-MEDUHNTESA-N 339.347 1.819 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)[C@H](C)F)[nH]c2c1 587122906 HAZZDRIOFUNDOY-TVQRCGJNSA-N 328.413 1.999 0 1 EDAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)[C@@H](C)F)[nH]c2c1 587126369 XCSHXFILXATUDS-RNCFNFMXSA-N 328.413 1.951 0 1 EDAF COC(=O)c1ccnc2[nH]c([C@@H](C)NC(=O)CC(F)(F)F)nc12 587094683 SSGKCUVDABWXPG-ZCFIWIBFSA-N 330.266 1.874 0 1 EDAF CS(=O)(=O)/C=C/c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586925352 HEUWAZSNSXIFLU-BQYQJAHWSA-N 345.384 1.638 0 1 EDAF COC(=O)[C@H]1C[C@@]2(CCO1)NCCc1ccc(C(=O)N(C)C)cc12 962923747 JTHAZRRVIMOJLQ-CRAIPNDOSA-N 332.400 1.081 0 1 EDAF COCCCNC(=O)[C@@H]1CC(=O)O[C@@H]1c1ccc(OC)c(OC)c1 5035883 CUBRFBMMKHMWQB-MLGOLLRUSA-N 337.372 1.461 0 3 EDAF CCCC[C@H](OC(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819920 CJJYVHSHYXXLND-WDEREUQCSA-N 331.413 1.280 0 1 EDAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC(F)C1 14947732 UNGZSZDQDFDSHQ-SGTLLEGYSA-N 343.402 1.663 0 1 EDAF CCN1C(=O)[C@H]2[C@@H](c3cccc(F)c3)N[C@@](CC)(C(=O)OC)[C@@H]2C1=O 19500772 OFRUCNWWBRLFDL-KYZVSKTDSA-N 348.374 1.413 0 1 EDAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cnc(OC)nc1OC 169347515 PLOCUWJVDGTGAX-HGGGDWJHSA-N 345.399 1.533 0 1 EDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OCc2ccn3c2[C@H](CC3=O)OC1=O 2356432603 GIJYIMKQGYYPHX-IMQJOWEQSA-N 347.367 1.897 0 1 EDAF CCn1nc(C)cc1C(=O)N1CCOC[C@@H](Oc2cccnc2)C1 2356316952 FLTJRLACQVNFBY-HNNXBMFYSA-N 330.388 1.526 0 1 EDAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1)c1ccco1 2356318222 ZWDJXWHOOIJXNM-BZUAXINKSA-N 349.500 1.769 0 1 EDAF O=C(O)[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 4626937 NYTBLRSDWFQBAC-MRVPVSSYSA-N 325.118 1.024 0 1 EDAF CC(=O)N1CCN(C(=O)c2c(-c3cccs3)noc2[C@@H](C)O)CC1 2356303269 PPBVBXLWWSDTNM-SNVBAGLBSA-N 349.412 1.761 0 1 EDAF CC(C)NC[C@H](O)COc1ccc(OCCCn2cncn2)cc1 27559065 LOVKWYKNKYUIDQ-HNNXBMFYSA-N 334.420 1.485 0 1 EDAF O=C(NCCNC[C@@H](O)c1cc(O)cc(O)c1)Nc1ccccc1 26959498 JAQNNRQRUOPBJX-MRXNPFEDSA-N 331.372 1.543 0 1 EDAF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C 26251250 RGDBGIBFYROBCD-YNEHKIRRSA-N 329.441 1.162 0 1 EDAF NC(=O)[C@@H]1C[C@@H](Cc2ccc(O)cc2)N[C@]12C(=O)Nc1ccccc12 504183933 XTISYTSIHVXDGQ-YFROIQMUSA-N 337.379 1.246 0 1 EDAF biogenic [O-][n+]1onc(-c2ccccc2)c1CN1CCN(c2ncccn2)CC1 34468998 SHCPCYWLTLDWRW-UHFFFAOYSA-N 338.371 1.087 0 1 EDAF COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCO[C@@H](CO)C3)c2c1 73222302 SXZDCGIKAIIIRU-CYBMUJFWSA-N 342.399 1.934 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN)co1 82073094 TZQZHXGWTOVPHG-HNNXBMFYSA-N 343.383 1.757 0 1 EDAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 36367105 SNIMDTMSFUKCLS-WRWGMCAJSA-N 332.278 1.354 0 1 EDAF biogenic COC(=O)C[C@H](C(=O)OC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587400895 UCJGRXGJRKMFAE-DIFFPNOSSA-N 335.356 1.653 0 1 EDAF Nc1nc(O)c2nc(-c3cccn4c(Br)cnc34)[nH]c2n1 587007804 PDPKZWGHRVFUOV-UHFFFAOYSA-N 346.148 1.718 0 1 EDAF O=C(O)[C@H]1[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@H]1C(=O)O 587970922 OPWDZHHBLKPMJO-CNDDSTCGSA-N 330.275 1.387 0 1 EDAF Cc1cc2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c(C)n1 586939698 RONQRVPPAMVSCG-JTQLQIEISA-N 334.405 1.348 0 1 EDAF COc1ccccc1S(=O)(=O)c1ccc2nc(N)nc(N)c2n1 5889818 AXHQKFFYWOTQEK-UHFFFAOYSA-N 331.357 1.031 0 1 EDAF N=C(N)c1ccc2c(c1)C[C@H](C(=O)NCCCCCCC(=O)O)O2 13764976 FXUOCFHTMLXCOE-CQSZACIVSA-N 333.388 1.425 0 1 EDAF CCCC(=O)OCSc1ccccc1C(=O)N(C)CC(=O)NC 1857573219 WXEONEHIKWPMRR-UHFFFAOYSA-N 338.429 1.898 0 1 EDAF Cc1ccccc1C(=O)Nc1nc(N2CCOCC2)c2nc[nH]c2n1 1857579040 LOYHXCFZMFQNLA-UHFFFAOYSA-N 338.371 1.750 0 1 EDAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4O)n2)cc1 2356318616 HHCBIUPMTUGRMF-WCXIOVBPSA-N 342.399 1.149 0 1 EDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@@H]1C(=O)N(C)Cc1cccnc1 2356320862 STIKFSFZKZYWGO-SJORKVTESA-N 346.475 1.665 0 1 EDAF COC(=O)[C@@H]1CCC[C@@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O 2356334743 MOFVVGMVATZKJM-ZPQPFTAQSA-N 334.324 1.770 0 1 EDAF CCOC(=O)N1CCN([C@H]2CCCN(C(=O)C3=CCCC3)C2)CC1 55053555 UZDRMMSGEJVVNJ-INIZCTEOSA-N 335.448 1.862 0 1 EDAF CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3cccnc3)no2)C1 21526336 GYUXAVQPFQJBSP-GFCCVEGCSA-N 330.344 1.547 0 1 EDAF O=Cc1ccc([C@@H](O)[C@H](O)CO)n1CCc1c[nH]c2ccccc12 2356535165 ZRBCSTRGKLTTKW-QZTJIDSGSA-N 328.368 1.411 0 1 EDAF CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)OC(=O)[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 141377559 JKAYIDYCQPINOJ-DQVRROIYSA-N 326.389 1.233 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1 587248812 XBVRXOCRFULVCS-HNNXBMFYSA-N 338.433 1.216 0 1 EDAF CN(C)S(=O)(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1 587253277 FPMZIAPDKDWCFD-UHFFFAOYSA-N 331.401 1.381 0 1 EDAF COc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1F 587203454 JRMVUAHDLAYALW-GFCCVEGCSA-N 336.367 1.789 0 1 EDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccco3)C(=O)C[C@H]12 206392581 BGTWLIOMENITIS-ZDUSSCGKSA-N 340.335 1.894 0 3 EDAF N=C(N)c1ccc(N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc1 15847 AAAJEQMHOPHJFL-UHFFFAOYSA-N 344.459 1.984 0 1 EDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 224765 HQADHCKFOJNBQO-NUMJRFHMSA-N 328.343 1.961 0 1 EDAF CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41I 1631974 HXOAWHZOFBLXAV-UHFFFAOYSA-N 329.181 1.827 0 1 EDAF COCCCNC(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccccc1 20060394 PRPGQVIVTGQMPB-KGLIPLIRSA-N 347.444 1.498 0 1 EDAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2COC[C@@H]1c1cn[nH]c1C2 114839155 RGUPYBOUXQTOCS-IINYFYTJSA-N 339.804 1.750 0 1 EDAF CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(C)c1 61902491 HEAFOGXJZDRLAR-MRXNPFEDSA-N 338.429 1.591 0 3 EDAF CC1(C)Oc2ccc(NC(N)=S)cc2[C@@H](N2CCCC2=O)[C@@H]1O 27555608 CJJADENLVKBDGQ-KGLIPLIRSA-N 335.429 1.538 0 1 EDAF COCn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc21 2356799781 UVWLHWSBJGZEIW-HOCLYGCPSA-N 327.384 1.277 0 1 EDAF Nc1nc(-c2cccc(CO)c2)cc2nn(Cc3ccccc3)c(=O)n12 71319233 TUANPXBMWINGNN-UHFFFAOYSA-N 347.378 1.681 0 1 EDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3OC[C@@H]12 73161677 OCXLNZAETCAMGK-HOCLYGCPSA-N 340.339 1.366 0 1 EDAF Cn1ncc2c(NC[C@H]3CCS(=O)(=O)C3)nc(C3CCCC3)nc21 72426271 VBSMEVBTNFYBAB-LLVKDONJSA-N 349.460 1.868 0 1 EDAF CCCC[C@@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O 49070747 OSHMAGWLYCFUNX-CYBMUJFWSA-N 328.434 1.997 0 1 EDAF COC(=O)[C@H]1[C@H](C)C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(CO)[C@@]12O 40410511 DZXAXKUHDLGMSG-KLUDYHNTSA-N 342.432 1.523 0 1 EDAF NC(=O)Nc1sc(-c2cccc(O[C@H]3CCNC3)c2)cc1C(N)=O 96933794 XHUSGSUWISLEJZ-NSHDSACASA-N 346.412 1.745 0 1 EDAF CCc1cc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)n[nH]1 618014901 MGNBOEAUISGHSL-KNHMANMVSA-N 342.403 1.119 0 1 EDAF CC1=CC(=O)N(Cc2cccc(Br)c2)S(=O)(=O)O1 299832791 TUBFVHATPUIESO-UHFFFAOYSA-N 332.175 1.957 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(C1=C[C@@H]3NC=CN3C=C1)NCC2 962931425 NJQRONPLCIJLPS-QUCCMNQESA-N 336.439 1.906 0 1 EDAF O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1[C@@H]1NCCc2ccccc21 18207522 VVSHGWISIMWPFN-MRXNPFEDSA-N 341.411 1.983 0 3 EDAF O=C(CN1CCC[C@@H]1C(=O)N1CC[C@@H](F)C1)N1CCCCCC1 169697082 QYLOQIVKCMQVOP-HUUCEWRRSA-N 325.428 1.424 0 1 EDAF OCCN1CCN(c2nccc(Nc3ccc(Cl)cc3)n2)CC1 1857596252 CCOMYNVTVOGXCJ-UHFFFAOYSA-N 333.823 1.988 0 1 EDAF Cc1nc(N)nc2c1cc(Br)c(=O)n2[C@@H]1CCOC1 113726516 GJKWUYAAJQCNPY-SSDOTTSWSA-N 325.166 1.406 0 1 EDAF O=C(CN1CCN(Cc2ccccc2F)C1=O)NC[C@@H]1CCCO1 428432 VLVCDAQOEBKVLO-AWEZNQCLSA-N 335.379 1.359 0 3 EDAF O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(F)cc1 6716547 QYCZWFPWNCTSDJ-UHFFFAOYSA-N 339.282 1.976 0 1 EDAF O=C(O)CN1C(=O)[C@H](NC(=O)c2ccccc2)CCc2ccccc21 53313614 MMMWDYCBGCSMNR-OAHLLOKOSA-N 338.363 1.849 0 1 EDAF COC(=O)c1ccc([C@H]2/C(=C(\O)OC)C(C)=Nc3nnnn32)cc1 104026367 INBOCTZLFQKTCD-SEVUAYLXSA-N 329.316 1.571 0 1 EDAF CCCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 101242210 FJDRIMCESNQYSC-QDEZUTFSSA-N 332.425 1.556 0 1 EDAF CC(=O)N[C@@H](CSC(=O)NCc1ccc(Cl)cc1)C(=O)O 66259648 WVOHSWAXFOWXKP-NSHDSACASA-N 330.793 1.872 0 1 EDAF CC(=O)N[C@H]1CCN(C(=O)c2c(-c3cccnc3)noc2[C@H](C)O)C1 2356303569 YBEHNLBRRHHIAF-GWCFXTLKSA-N 344.371 1.141 0 1 EDAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356435126 RVXNORLERZFOTB-KMHDYSICSA-N 348.439 1.881 0 1 EDAF CC[C@]12O[N@@]1[C@H]1C[C@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@H]2[C@H]1CO3 2356454552 PETWEMKQBDXKQQ-JOBMUMLZSA-N 342.395 1.993 0 1 EDAF CC=C(C)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C=C(C)CO)[C@H]12 2356522390 GAQBTEYEZLKELC-WBVHZDCISA-N 335.400 1.361 0 1 EDAF O=C(O)C[C@@]1(O)C2=c3[nH]c4ccccc4c3=CCN2c2ccccc21 2356841528 NJSOLFBRQCLIGS-FQEVSTJZSA-N 332.359 1.253 0 1 EDAF COc1ccc([Si](C)(C)c2cc(OC)c3c(c2)OCO3)cc1O 210387384 SXROELYSWJBPFX-UHFFFAOYSA-N 332.428 1.961 0 1 EDAF CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(C)nc3n2)C1 82231504 FSTQJUASAWOZPQ-CYBMUJFWSA-N 343.431 1.711 0 1 EDAF O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccccc1 95907294 LWJLSYVKUAPPGR-PMPSAXMXSA-N 330.384 1.226 0 1 EDAF COc1cc2c(cc1OC[C@H](O)CNC(C)(C)C)CO[C@H](C)C2=O 96908403 VHBBBRJRZJTMJW-DGCLKSJQSA-N 337.416 1.924 0 1 EDAF C/C=C1/[C@H]2C(C(=O)OC)=C3Nc4ccccc4[C@]34CCN(C[C@@H]2O)[C@H]14 238759071 CNUNGQDJKFDEQI-BQEUZKBOSA-N 338.407 1.802 0 1 EDAF Cc1csc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)n1 618015206 YZRVGEJAVIVMGU-MJVIPROJSA-N 345.428 1.598 0 1 EDAF CCOC(=O)c1nc(C)c2c(c1N)C(=O)N(c1ccccc1)C2=O 653747977 MVOCYFQBDHQYAW-UHFFFAOYSA-N 325.324 1.950 0 1 EDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)cnc2[nH]1 586939456 PBNJOWVWXZOESO-ZETCQYMHSA-N 340.796 1.384 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](O)[C@H](O)CO)N1 587832669 KTMZOANZZDCNBB-VGMGOUIISA-N 348.212 1.052 0 1 EDAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1 586971907 AWXOPCSSNNWDPU-CYBMUJFWSA-N 342.428 1.828 0 1 EDAF CCCC[C@@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)[C@@H](C)N(O)C=O 13536959 OFWLYSVIODDFPQ-MGPQQGTHSA-N 343.468 1.648 0 1 EDAF COc1cc2c(cc1O)CN1CCC3=C[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@@H]31 14681905 JKXPUEOBLNILSU-OWLYRPNTSA-N 331.368 1.305 0 1 EDAF biogenic CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(C3CCCCC3)CCN21 2356309389 BRJGIASNLUVTRY-OAHLLOKOSA-N 329.510 1.359 0 1 EDAF CC[C@H]1NC(=O)c2cccnc2-n2c1nc1ccc(OC)cc1c2=O 61921397 GYTRPYAVSZPEBH-CYBMUJFWSA-N 336.351 1.984 0 3 EDAF CCN1CCN(c2ncc3c(n2)CCN(Cc2ccccn2)C3)CC1 21640091 YBWRXHCFAYUTIJ-UHFFFAOYSA-N 338.459 1.572 0 1 EDAF CO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2N(Cc1ccccn1)Cc1ccccn1 2356615581 HIZFOZAPCJDSHY-YRXWBPOGSA-N 341.411 1.660 0 1 EDAF CC(C)N1CCC[C@@H]1c1nc(C2=C[C](N3CCOCC3)NC=C2)no1 2356852359 WBFLIYZGAKOIEU-OAHLLOKOSA-N 344.439 1.937 0 1 EDAF CC[C@H]1C(=O)N2C=CSC2=[N+](Cc2ccc3c(c2)OCO3)C1=O 40640191 VYACJZLGMARVEL-NSHDSACASA-N 331.373 1.897 0 1 EDAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(C)=O)C[C@H]4[C@H](C2)N(C)CC[C@@]314 195146308 PKXVKKIOGVQWKJ-RDVHEEPHSA-N 341.407 1.748 0 1 EDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2[N+](=O)[O-] 253859672 KBPSBXXEXKZSAG-AAVRWANBSA-N 334.328 1.430 0 1 EDAF CC(=O)N1CCC[C@@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1 587655173 VCEVICLSKFFJPV-GFCCVEGCSA-N 333.775 1.949 0 1 EDAF COC(=O)c1n[nH]cc1[C@@H]1NCCc2cc3cccc(OC)c3nc21 963059355 QWHFBSVJBFGHEO-INIZCTEOSA-N 338.367 1.988 0 1 EDAF COc1ccccc1N1CCN(CCNC(=O)c2ccncn2)CC1 13760893 JUASUUUSTHHWOL-UHFFFAOYSA-N 341.415 1.037 0 1 EDAF C=C(C)[C@H]1CC=C2C(=O)O[C@H](CC(C)=CC(=O)[C@@H](O)CC(=O)C1)[C@H]2O 253777236 GXIMRISCJWUCIN-BIMQEMHKSA-N 348.395 1.411 0 1 EDAF O=P(O)(O)C(O)(c1cccc(-c2ccccc2)c1)P(=O)(O)O 13673777 DUFXFUIMHWDTGA-UHFFFAOYSA-N 344.196 1.812 0 1 EDAF COc1cccc(CNC(=O)c2c(O)nc3ccccn3c2=O)c1 8604448 AQYJYMFGERUGCN-UHFFFAOYSA-N 325.324 1.339 0 1 EDAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC2CC2)n1 2356289504 WNLUFNZTIYVIND-YLFCFFPRSA-N 333.476 1.674 0 1 EDAF COc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)nc(C)n2O)c1C 103173688 NINXKJKOATWEGR-UHFFFAOYSA-N 338.385 1.689 0 1 EDAF O=C(Nc1ccccc1F)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61903895 SGDAUQUFSUYGEK-RWMBFGLXSA-N 338.360 1.718 0 3 EDAF CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 27324568 PCEYQSLTMJRBSO-AAEUAGOBSA-N 349.362 1.648 0 1 EDAF O=C1N[C@@H]2CCN(C(=O)c3cccnc3)[C@H]2C(=O)N1c1ccccc1 2356875572 ZRLXNFWQFZOGHE-HUUCEWRRSA-N 336.351 1.421 0 1 EDAF Cc1nc(CCN)cc(N2CCC[C@H](C(=O)c3ccccn3)C2)n1 39552515 IKAVJLBCYIIEKP-AWEZNQCLSA-N 325.416 1.781 0 1 EDAF Cc1nc(C2CCNCC2)cc(N(CCN(C)C)C[C@@H]2CCCO2)n1 39445371 JSBNITXLZQYHRN-KRWDZBQOSA-N 347.507 1.799 0 1 EDAF CCc1nc(CN2CCC[C@H](NCc3nc4cccnc4[nH]3)C2)no1 72269935 ILZWSRJWNVASIA-LBPRGKRZSA-N 341.419 1.658 0 1 EDAF CC[C@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(C(C)C)c2=O)N1 82208339 PXZIPIMSGBIVQV-JTQLQIEISA-N 332.360 1.640 0 1 EDAF Cc1cnc(CN(C)[C@H]2CCN(CC(=O)Nc3c(C)n[nH]c3C)C2)o1 84258752 UIEMTKUIJFAODH-AWEZNQCLSA-N 346.435 1.468 0 1 EDAF C[C@@H](CC(=O)NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O)C(=O)O 96086172 AKUZFSWMFGYDBI-NSHDSACASA-N 342.351 1.333 0 1 EDAF in-vitro Cc1ccc(-n2nc(C(=O)N[C@@H]3C[C@@H](C)NC(=O)N3)cc2C)cc1 618014052 AADCMSHWWHBQFQ-ABAIWWIYSA-N 327.388 1.636 0 1 EDAF COc1ccccc1[C@@H](c1c(O)nc(O)nc1O)c1c(O)n[nH]c1C 653779532 NPSGAQILTCCAEE-LLVKDONJSA-N 344.327 1.519 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](O)[C@H](O)CO)N1 587832667 KTMZOANZZDCNBB-OXSMLMJQSA-N 348.212 1.052 0 1 EDAF C[C@@H](NC(=O)CNS(=O)(=O)Cc1ccccc1)c1ccccc1 27690847 SWENUISKRBUVEH-CQSZACIVSA-N 332.425 1.983 0 1 EDAF O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1c2ccccc2[C@@H]2OCC[C@@H]2[C@@H]13 169295378 ADBRMMHYTJFVFR-OFFHJVGISA-N 339.347 1.517 0 1 EDAF CC(C)c1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1F 169308343 LMIJWMKERJOIOJ-UHFFFAOYSA-N 333.371 1.347 0 1 EDAF COC(=O)c1cccnc1N1CC[C@H](NC2CCCCC2)[C@@H](O)C1 169341216 AJNIGLAHOWKSPB-HOTGVXAUSA-N 333.432 1.730 0 1 EDAF COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnnn1 414671 URKBRUPLDDSAEU-UHFFFAOYSA-N 345.384 1.780 0 3 EDAF Cc1ccc(Cn2cnc3c(N(C)C)nc(S(C)(=O)=O)nc32)cc1 3647019 XQKMPJOBMWTTIV-UHFFFAOYSA-N 345.428 1.653 0 1 EDAF CCc1nnc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 7991187 KFZJQFDEIOYMBO-NFQPTNBHSA-N 346.412 1.235 0 1 EDAF O=C(NCC1CCCCC1)[C@H](Cc1ccccc1)N1C[C@H](O)C1=O 28525210 LTTFKKJPBMQTTF-IRXDYDNUSA-N 330.428 1.497 0 1 EDAF Cn1cc(-c2cnn3c(N)c(Cl)c([C@@H]4CCCNC4)nc23)cn1 66259169 VQDGPUBPVHUDCV-SECBINFHSA-N 331.811 1.832 0 1 EDAF COc1c(C[C@@H](OC(C)=O)C(C)(C)O)c(=O)n(C)c2ccccc12 15149432 IWTBBJIDCIJISG-OAHLLOKOSA-N 333.384 1.792 0 1 EDAF biogenic COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2CC(=O)O 195229371 NNXMMDLIBQXLIJ-TTZDDIAXSA-N 347.367 1.323 0 1 EDAF O=C1CNC[C@@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95794934 QNQAIUGVNQWQIS-LMMKCTJWSA-N 326.371 1.751 0 1 EDAF COc1ccc([C@@H](COCCO)[C@@H](O)c2ccc(O)cc2)cc1O 238773124 BFPCCJYFGYUYIZ-QAPCUYQASA-N 334.368 1.933 0 1 EDAF C[C@@H]1CCCC[C@H]1N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576593 KNZXMWRZRFSPAI-VXGBXAGGSA-N 331.420 1.223 0 1 EDAF C[C@@H]1CN(C(=O)Cc2ccsc2)C[C@]12CCN(CCN(C)C)C2=O 96070287 HNMLKCMTQXIHIC-RDTXWAMCSA-N 349.500 1.549 0 1 EDAF O=C(NCc1ccco1)[C@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@H]21 299841848 AGTQTJLGVSWIED-GLQYFDAESA-N 346.362 1.224 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3cc4c(cc3[nH]2)OCO4)n(C)c1 586946671 BYKYKYDDTGYHJL-UHFFFAOYSA-N 334.357 1.205 0 1 EDAF O=C(N[C@@H](Cc1nc2cncnc2[nH]1)C(=O)O)OCc1ccccc1 587202799 LMOYKNBDFLOPMH-NSHDSACASA-N 341.327 1.275 0 1 EDAF CC1(C)C=C(n2ccccc2=O)c2cc(S(N)(=O)=O)ccc2O1 13472632 XGOLDGXSDQORIX-UHFFFAOYSA-N 332.381 1.556 0 1 EDAF COCCn1c(=O)c(-c2cccs2)nc2cnc(N(C)C)nc21 4238770 ZYWIDORIZUDHCA-UHFFFAOYSA-N 331.401 1.627 0 1 EDAF O=C1C[C@@]23c4ccccc4N4C(=O)C[C@H]5OCC=C6CN1[C@@H]2C[C@@H]6[C@@H]5[C@@H]43 105181240 XFSGWRONALENOC-FUPNKFJLSA-N 348.402 1.619 0 1 EDAF NC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(Cl)c2)cc1 28711474 WYDCYPPIJUASJE-MRXNPFEDSA-N 334.803 1.855 0 1 EDAF in-vivo O=C1C[C@H](O)[C@@H]2CS[C@@H]([C@@H]3CSC(c4ccccc4O)=N3)N12 2356597247 AJNLNHJZGOBYNM-OUCVZQCGSA-N 336.438 1.289 0 1 EDAF CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(C(F)(F)F)cc12 64453816 DHZLMYLJEXMGKD-UHFFFAOYSA-N 326.234 1.711 0 1 EDAF CCN(C)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1 34042685 XOHVEGBSAOAJSS-UHFFFAOYSA-N 336.417 1.956 0 1 EDAF CC(C)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN 82082364 GXHTYRWEAYKGEY-LBPRGKRZSA-N 337.401 1.659 0 1 EDAF NCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085345 LHUJKSQWPYBJEM-NSHDSACASA-N 335.385 1.510 0 1 EDAF CCOC(=O)CN1CCN(c2ncc(C)c(NC[C@@H](C)CC)n2)CC1 82203375 ZCZGVEWOIXFXJA-AWEZNQCLSA-N 349.479 1.928 0 1 EDAF O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O)NCc1cccs1 299877276 GZHOBFMEXCEQJX-YXAMBPQSSA-N 344.436 1.952 0 1 EDAF CNC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(Cc3ccco3)C[C@H]12 299851391 FYFVQQCIBCJTNQ-GUDVDZBRSA-N 339.439 1.925 0 1 EDAF CC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)CCC1=O 473130706 LIYRYBSREHKYDU-OAHLLOKOSA-N 347.390 1.402 0 1 EDAF COc1cc(OC)c2c(=O)cc(NCCCN3CCOCC3)oc2c1 653708716 AJTKVPBMWKXEQW-UHFFFAOYSA-N 348.399 1.944 0 1 EDAF C[C@H]1CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O 653717827 GZFXNPKLJSZBIK-LBPRGKRZSA-N 349.818 1.384 0 1 EDAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]2C1 587557557 KNKOMRFLFJJNRW-GZMMTYOYSA-N 344.371 1.943 0 1 EDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(C(N)=O)cc2[nH]1 586961240 GQHUDLSHBRUBCT-ZCFIWIBFSA-N 330.373 1.593 0 1 EDAF COc1cc2c3c(c1)O[C@H]([C@@H]1NC(=O)c4ccccc4N1)[C@@H](C2)C3=O 587441951 VTNSLZSRJLIPBH-IGNZVWTISA-N 336.347 1.993 0 1 EDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587963067 LHQBZYRZLASBHD-QWRGUYRKSA-N 335.429 1.971 0 1 EDAF COC(=O)c1cc(Br)c2[nH]c([C@H](N)C3COC3)nc2c1 587255710 OGCXTGNBQKFDIK-SNVBAGLBSA-N 340.177 1.758 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]3[C@H]1CN[C@H]3C(=O)O)O2 587398507 DOULPYJVHHNXRE-ZUWRSHAMSA-N 330.384 1.754 0 1 EDAF CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]2O[C@H]1CCCCO1 100034723 RBMFKHVXPPMSDD-UDSBVESLSA-N 344.404 1.313 0 1 EDAF COC[C@@H]1OS(=O)(=O)N[C@@H](CC(=O)SC(C)(C)C)[C@@H]1C 12472475 MBNYXAQOZRSDIH-GUBZILKMSA-N 325.452 1.319 0 3 EDAF CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccco1 12660824 FDERVCFEOHKBSB-WSMBLCCSSA-N 338.356 1.446 0 1 EDAF Nc1c2nc(-c3ccccc3)[nH]c(=O)c2nc(=O)n1-c1ccccc1 13470910 NMCWHNRQQFULQG-UHFFFAOYSA-N 331.335 1.718 0 3 EDAF C[C@H](O)[C@@H](COCCc1ccccc1)n1cnc2c(N)ncnc21 13835549 AGLLOYCRAOLWDZ-GXTWGEPZSA-N 327.388 1.590 0 1 EDAF in-vivo C[C@H](O)[C@@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204415280 DMULQEFQFPEUPK-IINYFYTJSA-N 341.333 1.994 0 1 EDAF NC(=O)C1=CN(Cc2ccccc2)C=C(C(N)=O)C1c1cncs1 1857540827 JAOGXNQYZAMZBA-UHFFFAOYSA-N 340.408 1.481 0 1 EDAF CC(C)N1CCC(O)(c2csc(CN3CC[C@H](O)C3)n2)CC1 2356306255 ITAFOALZPMRTDY-ZDUSSCGKSA-N 325.478 1.402 0 1 EDAF COc1ccc2c(c1)[n+]([O-])nc(NCOCc1ccccc1)[n+]2[O-] 102819180 RQRGQXBGBTUJML-UHFFFAOYSA-N 328.328 1.096 0 1 EDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(Cl)c(Cl)c2)C1 26147503 ZLGFFRIXNTZQBM-ZWNOBZJWSA-N 333.171 1.434 0 1 EDAF O=C1C[C@@H]2[C@@H](N3CCCC3)CC[C@@H](N1Cc1ccccc1)C2(O)O 103132744 SINUNCSWWDINOL-IXDOHACOSA-N 330.428 1.343 0 1 EDAF COc1ccc2c(c1)CCC[C@]21CC(=O)N(CCCN(C)C)C1=O 27562555 UHPJZZFTMZBFKZ-IBGZPJMESA-N 330.428 1.980 0 1 EDAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@H](O)CO[C@@H]1O2 111950045 GACWFTLPANAFAK-PIKFKHJASA-N 330.292 1.124 0 1 EDAF Cn1cc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2 64503799 SYBNWJLVMPEJGJ-UHFFFAOYSA-N 334.383 1.687 0 1 EDAF COc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 72104799 KPMFDPBNAZSIJP-UHFFFAOYSA-N 347.419 1.611 0 1 EDAF COc1cc(O)c2c(c1)O[C@@H](c1cccc(O)c1OC)[C@H](O)C2=O 14643254 VSQOAFBYLZTIIC-WBVHZDCISA-N 332.308 1.792 0 1 EDAF biogenic Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCO[N+](=O)[O-])O2 45354646 XABXXSGNWGECMM-INIZCTEOSA-N 338.360 1.726 0 1 EDAF CC[C@H]1[C@@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O 42888707 CJDRUOGAGYHKKD-XARVYLJISA-N 326.440 1.555 0 1 EDAF CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)c1ccccc1 653707819 VHIBYERBURNMPH-ZDUSSCGKSA-N 338.429 1.347 0 1 EDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587236722 YJMZAFIXPRVODY-HTQZYQBOSA-N 347.318 1.706 0 1 EDAF CCOC(=O)C[C@]1(c2cc(C)nn2C)NCCc2ccc(O)cc21 963327888 BEOXWJMPHSPLMX-SFHVURJKSA-N 329.400 1.777 0 1 EDAF CCN1CCC[C@H]1CNC(=O)c1cc2c(s1)CS(=O)(=O)C2 5084050 LVMSFPLSSKCYSV-NSHDSACASA-N 328.459 1.391 0 1 EDAF CCCC(CCC)c1onc(OCC(=O)O)c1C[C@H](N)C(=O)O 13755619 VNONZAHCWRRWGD-NSHDSACASA-N 328.365 1.776 0 1 EDAF COC(=O)C1CCN(C(=O)CCn2nnc(-c3cccs3)n2)CC1 203474750 YERUMCCGBJDAHG-UHFFFAOYSA-N 349.416 1.203 0 3 EDAF N=c1nc(-c2cc(F)ccc2CO)[nH]c(=NCc2ccccc2)[nH]1 1857581894 SYMWMPOIYGREMX-UHFFFAOYSA-N 325.347 1.617 0 1 EDAF C[C@H]1CCCN(c2nc(-c3nc(S(C)(=O)=O)n[nH]3)cs2)C1 1857750573 VBZJOKLLNMVGQX-QMMMGPOBSA-N 327.435 1.568 0 1 EDAF CC=C1C[C@H](C)[C@](C)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 2356352764 AHGMFTIZARTTLV-GJZVTGKDSA-N 349.427 1.440 0 1 EDAF CCn1c(=O)cc(OCC(=O)NC[C@H]2CCCO2)c2ccccc21 4103794 USMJAIGTJVUKOU-CYBMUJFWSA-N 330.384 1.695 0 3 EDAF O[C@@H]1[C@@H](NC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356441946 JHTXLZDDZDAEOJ-ILOCAZANSA-N 329.400 1.594 0 1 EDAF COC[C@@H]1C(=O)c2cc3c(cc2C12C=CC1(C=C2)OCCO1)OCO3 6385437 XTEOWTNFWUTXPW-CQSZACIVSA-N 342.347 1.981 0 1 EDAF COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(Cl)[nH]c2c1 29063861 BMCXHIDFBQJTKF-KBPBESRZSA-N 347.802 1.862 0 1 EDAF O=C(Cc1ccccc1)N[C@@H]1Cc2cccc(C(=O)O)c2OC1=O 28382261 BVGOOHXGUMAIJT-CQSZACIVSA-N 325.320 1.574 0 1 EDAF CC[C@H](C)[C@H](NC(=O)[C@H]1SC(C)(C)S[C@@H]1C(=O)O)C(=O)O 66074905 LLOIEYUTTOPMOQ-JBDRJPRFSA-N 335.447 1.640 0 1 EDAF Nc1ccccc1-c1nnc(C(=O)NCc2c(N)cccc2F)o1 43059148 RPZINHDOUHGKIS-UHFFFAOYSA-N 327.319 1.970 0 1 EDAF COc1cccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586939630 QGCRSUAMDCIFSC-SECBINFHSA-N 335.389 1.345 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc([C@H](O)C3CCOCC3)[nH]c12 586916414 MBJHTRZLFILNLA-CQSZACIVSA-N 339.417 1.273 0 1 EDAF O=C(O)CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12 13362860 GPJLGPJUNBMSHZ-UHFFFAOYSA-N 332.747 1.941 0 1 EDAF CCN(CC)CCc1c(C)[nH]c(/C=c2\c(=O)[nH][nH]c2=C2CC2)c1C 169718387 XMPTYCQRUQPWSU-WJDWOHSUSA-N 328.460 1.306 0 1 EDAF COc1ccc(C2=NN3C(c4snnc4C)=NN[C@@H]3S2)cc1 103206401 MKSBRJSDGYYMTC-ZDUSSCGKSA-N 332.414 1.814 0 1 EDAF Nc1nc(CCCc2cn(CC(=O)NCc3ccccc3)nn2)c[nH]1 64527548 AYNGKZCMZUKWCW-UHFFFAOYSA-N 339.403 1.075 0 1 EDAF COCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(OC)c(F)c2)C1 61897021 KJDPEUSITURHRY-KRWDZBQOSA-N 338.379 1.449 0 3 EDAF NCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072962 XIURUPISQIYJMZ-CQSZACIVSA-N 345.424 1.917 0 1 EDAF C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(C)C 82083895 WAEAOENDBKMTPB-JTQLQIEISA-N 337.401 1.626 0 1 EDAF O=S1(=O)c2c(cccc2N2CC[C@@H](O)C2)OCCCN1C1CC1 96019164 GUVPIMSFUXNBGH-CYBMUJFWSA-N 338.429 1.193 0 3 EDAF COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO)cc2)ccc1O 238788287 PVGGALQBYIOMOY-OALUTQOASA-N 348.395 1.799 0 1 EDAF Cc1ccc(N2CC[C@H]3CN(C(=O)c4ccn(C)n4)C[C@H]3C2)nn1 96081487 YODVBFNUPRBQQP-UONOGXRCSA-N 326.404 1.117 0 1 EDAF CCO[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@@H]1Cc1ccccc1 299842648 IDMBYGYWVSIDOV-CVEARBPZSA-N 349.456 1.831 0 1 EDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587236179 UFNPKSTVCIPISD-MNOVXSKESA-N 325.372 1.168 0 1 EDAF C[C@]1([C@H]2CC2(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963222655 ZOCRQBWGSNEDSN-ZVXAKGHKSA-N 336.342 1.038 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2NC(C)=O 169371372 ZNYKVSKTBZNVOA-FZKCQIBNSA-N 346.383 1.289 0 1 EDAF CCC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 1857655840 HRWGYOPFMFHDRC-SQWLQELKSA-N 340.420 1.374 0 1 EDAF CCN(C[C@H](c1ccccc1F)N1CCN(C)CC1)S(C)(=O)=O 28528718 UDZAGQOFFGKFOJ-MRXNPFEDSA-N 343.468 1.396 0 1 EDAF CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1CC[C@]13OC(=O)[C@@](C)(CC[C@@H]12)[C@H]3O 2356740753 IBFNGDCMVFFJMH-INCFFKDQSA-N 338.444 1.627 0 1 EDAF C[C@@H]1O[C@@H](O[C@H](C)CCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219958162 XLKCBPRCWUMKHY-NVWMEEMDSA-N 334.409 1.034 0 1 EDAF in-vitro C/C(=C\C(=O)O)C[C@@H]1CC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@@H](C)O)[C@@H](O)[C@H]1O 95618904 MUWNEQMGMLXEFO-VYMFDTFMSA-N 342.432 1.330 0 1 EDAF world CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccccc1F 96021236 VQZUECXITXRNJW-CYBMUJFWSA-N 347.433 1.636 0 3 EDAF CCOC(=O)CC[C@]1([C@H](C)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443070 SXDGPMILIIFJIH-CRPGXEFLSA-N 334.368 1.906 0 1 EDAF CCN(C(=O)c1cnc(C)nc1NCc1ccco1)[C@H]1CCCNC1 584905006 GCBMAJYEAKERQU-AWEZNQCLSA-N 343.431 2.204 0 1 EDAF in-vitro COC[C@]1(C2CCOCC2)NCCc2ccc(C(=O)N(C)C)cc21 962924236 OJOLHENFNFCSSQ-LJQANCHMSA-N 332.444 1.802 0 1 EDAF Cn1cnnc1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970297 ROOBECKZCWYQCF-KWQFWETISA-N 328.706 1.435 0 1 EDAF Cc1cccc(C)c1OCc1cc(C(=O)N2CCC[C@H]2C(N)=O)no1 12314777 CHCIFFVFFWNYRO-HNNXBMFYSA-N 343.383 1.960 0 3 EDAF CCCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 1857773244 VWKWBBBQXXHROI-ZDUSSCGKSA-N 349.460 1.598 0 1 EDAF O=c1oc2ncccc2n1CCN1CCN(c2ccc(F)cc2)CC1 16338 KVTGBLJGLWOMBV-UHFFFAOYSA-N 342.374 1.951 0 1 EDAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)c1ccncc1)C2 101505706 CNKJJNBBRLFLBB-PHZGNYQRSA-N 346.431 1.553 0 1 EDAF CC1(C)CN(C(=O)c2ccccc2F)C[C@H]2CN(C3COC3)CCN21 2356303379 SOBDAPVMUXHEDG-CQSZACIVSA-N 347.434 1.445 0 1 EDAF COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O 29569711 SLRARJLWNSLZEQ-ZDUSSCGKSA-N 333.344 1.026 0 1 EDAF CCCCN1C(=O)COC[C@H](NC(=O)OCc2ccccc2)C1=O 29045370 VIRICNJFUNUAFA-AWEZNQCLSA-N 334.372 1.467 0 1 EDAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)c1 2356727409 GPPIZUFSSKIWQN-HZMVEIRTSA-N 343.383 1.490 0 1 EDAF O=S(=O)(CC1=NCCS1)C1=NNC[C@H]1c1ccc(Cl)cc1 72118588 NUDHOCDLBMSSPH-NSHDSACASA-N 343.861 1.900 0 1 EDAF C[C@@]12CCC[C@@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@](O)(CC[C@@]13C)[C@@H](CO)C2=O 14408020 ONOKZRNLDFPWDJ-POFABNQDSA-N 348.439 1.981 0 1 EDAF biogenic O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCC(=O)N1CCc2ccccc21 195378111 KJKWEGCZPLURTC-KNCCTNLNSA-N 336.391 1.773 0 1 EDAF COC[C@@H](NC(C)=O)C(=O)NCc1cccc(OC(F)(F)F)c1 45245520 KVGNXIOILBNIBT-GFCCVEGCSA-N 334.294 1.353 0 1 EDAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)cnc2c(C(=O)O)cnn12 587553239 ANCPXLRAZHKELX-UHFFFAOYSA-N 338.283 1.152 0 1 EDAF O=c1ccc(C(F)(F)F)cn1Cc1ccc2c(O)nc(O)nc2n1 587368742 WFIKDFDXKFQRNF-UHFFFAOYSA-N 338.245 1.665 0 1 EDAF C[C@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 214869350 PRWQQLFMBINSAW-NHYWBVRUSA-N 340.383 1.254 0 1 EDAF COc1cc2c(c3c1OCO3)[C@H](C)N(Cc1cnc(N)nc1N)CC2 13520523 NTMLNTRPMUIDQA-VIFPVBQESA-N 343.387 1.498 0 1 EDAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cnc(OC)nc1OC 169347518 PLOCUWJVDGTGAX-XXIFFHDYSA-N 345.399 1.533 0 1 EDAF COC(=O)CNC(=O)[C@@]1(CC(C)C)C=CCN1C(=O)c1ccccc1 7992720 BLVFGPPDONPBHI-IBGZPJMESA-N 344.411 1.773 0 1 EDAF CN1CCN(CCCNC(=O)[C@@]2(C)CON=C2c2ccccc2)CC1 22027762 ODAKMPWSRFDWRU-IBGZPJMESA-N 344.459 1.181 0 1 EDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356574524 CNSRFUGWAUABGR-DZVNLGKHSA-N 329.400 1.574 0 1 EDAF CCCCCC[C@@H]1CC[C@@H]2OC(=O)CC[C@H](O)[C@@H](O)C=C[C@]2(O)O1 2356721080 SUTLNXDRSYQRIT-IMPIEMTGSA-N 342.432 1.808 0 1 EDAF C[C@@]12CCC[C@@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@H](CC[C@]13C)[C@](O)(CO)C2=O 2356733387 ROHGZJRPRRSYLD-YRCYERESSA-N 348.439 1.981 0 1 EDAF Oc1ccc([C@H](O)[C@@H]2OC[C@@H](O)[C@H]2c2ccc(O)c(O)c2)cc1O 14589339 OVFIRUOQFSGCID-WCXIOVBPSA-N 334.324 1.086 0 1 EDAF biogenic COc1cc2nc(N3CCOCC3)nc(NC[C@@H](C)O)c2cc1OC 82129597 DHCDEJHEFVXNIL-LLVKDONJSA-N 348.403 1.276 0 1 EDAF O=S(=O)(c1cccs1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 96064051 RMTXTMSHKDQHSK-NWDGAFQWSA-N 336.442 1.580 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]3[C@H]1C(=O)NC1CC1)O2 253484530 HXKGNBCWSGTZND-FIYPYCPBSA-N 338.407 1.637 0 3 EDAF COc1ncccc1CN1C[C@@H]2[C@H](C[C@H](C(=O)NCC3CC3)N2C)C1 299842806 ZRJMJTKQZTUEPG-BRWVUGGUSA-N 344.459 1.121 0 1 EDAF CCOC(=O)[C@@H](NC(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587385047 BCJUFRJSYDWCTM-WBVHZDCISA-N 334.372 1.369 0 1 EDAF Nc1ccc(-c2ccc3nc(C[C@H](O)CC(=O)O)[nH]c3c2)cc1N 586887319 FCPMHXRJPCXGSC-NSHDSACASA-N 326.356 1.772 0 1 EDAF Cc1cc(=O)oc2cc(NC(=O)CNCCN3CCCC3)ccc12 1772571549 UGPGAUGZYPZPRI-UHFFFAOYSA-N 329.400 1.725 0 1 EDAF O=C(Cn1nnnc1CN1CCCC1)N1CC[C@@H]2CCCC[C@H]2C1 11717425 MZZMDODRXAMVGR-GJZGRUSLSA-N 332.452 1.308 0 1 EDAF Cc1cc(-c2cc([C@H]3CCNC3)n3ncnc(N)c23)cc(F)c1CO 206410686 MWTQNXALWBZYHH-NSHDSACASA-N 341.390 1.995 0 1 EDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@@H](CCC(=O)O)O[C@H]21 2356334350 DXLKTUQBQNUJRU-KZJPANMKSA-N 338.312 1.643 0 1 EDAF COC(=O)[C@@H]1CCC[C@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O 2356334742 MOFVVGMVATZKJM-OGTWGDGJSA-N 334.324 1.770 0 1 EDAF COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1S(C)(=O)=O 27079068 OHOYETVURGRXIL-JOYOIKCWSA-N 331.777 1.352 0 1 EDAF COc1cc2nc(NCCN3CCNC3=O)cc(C)c2cc1OC 55568952 HBGDCVVFCUVVMI-UHFFFAOYSA-N 330.388 1.998 0 1 EDAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)OC)CCC(=O)N12 2356678327 AUISIAKBJMPSAA-FZKQIMNGSA-N 342.351 1.256 0 1 EDAF C[C@H](CNc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27734356 FKIPSUPAWOPBLL-PXAZEXFGSA-N 329.400 1.615 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3cc(O)nn3C)cc2n(CCC)c1=O 73315791 XTPGQKWWIMCPGM-UHFFFAOYSA-N 331.376 1.417 0 1 EDAF COc1cc(C(=O)O[C@@H]2C[C@H]3C[C@@H](O)[C@@H](C2)N3)cc(OC)c1OC 14858485 QSSMPCOINVZTOL-UMSGYPCISA-N 337.372 1.123 0 1 EDAF biogenic CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(-c4ccccc4)nc3n2)C1 82231799 UZGRJOHZKSHFLX-CQSZACIVSA-N 349.394 1.700 0 1 EDAF O[C@H]1[C@@H](NCc2ccc(Oc3ccccc3)cc2)C=C[C@@H](O)[C@H]1O 261189330 YNNCSTZOAWTUPJ-ZSYWTGECSA-N 327.380 1.590 0 1 EDAF O=c1cc(-c2ccc3nn[nH]c3c2)nc2nc(-c3ccccn3)[nH]n12 653631975 DMFOBXCIYIASIY-UHFFFAOYSA-N 330.311 1.418 0 1 EDAF COC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3sccc3c2)C1 653870677 DVIBBYSGCZLKCY-SQWLQELKSA-N 333.409 1.978 0 1 EDAF O=C(CCCN1CCOCC1)n1ncc2ccc(Cl)cc2c1=O 587655179 VIZDVILWDONZGX-UHFFFAOYSA-N 335.791 1.803 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccnc2)([C@@H]2CCNC2)N1 962923688 RSPPHUMGDBBPCL-SIXWZSSISA-N 341.386 1.673 0 1 EDAF Cn1c(Cc2ccccc2)nn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S 101632239 RMXWOMMYDCSPHF-OSAQELSMSA-N 331.397 1.797 0 1 EDAF N[C@@H]1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27518733 NHGWAPMGSWUNPS-SECBINFHSA-N 346.362 1.496 0 1 EDAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)cc1 2356746696 LUQJVGCLUMUEOY-RNIPGJKVSA-N 342.395 1.027 0 1 EDAF CC(=O)O[C@@H]1C=C[C@]23c4cc5c(cc4CO[C@@H]2CN[C@H]3C1)OCO5 2356871747 YKWUSKRMMAGNOF-QRVDHSFSSA-N 329.352 1.415 0 1 EDAF COc1ccccc1NC(=O)OC[C@H]1CSCCS(=O)(=O)N1 72139541 VIGWFAHLKDUWQM-JTQLQIEISA-N 346.430 1.279 0 1 EDAF O=C(CC(=O)N[C@@H]1CCOC1=O)Cc1ccc(Br)cc1 40503454 HMCVYZAQVUIHFI-GFCCVEGCSA-N 340.173 1.383 0 1 EDAF CC(C)NC(=O)N1[C@@H]2CN(C(=O)C3CC3)c3ccccc3[C@@H]2[C@@H]1CO 95894096 NFRQJDIDESFQGA-IKGGRYGDSA-N 343.427 1.690 0 1 EDAF CC1=C(c2ccc3nc(C[S@](=O)CC4CC4)[nH]c3c2)NNC(=O)C1 586957927 AWHRZNCNJLQDNV-XMMPIXPASA-N 344.440 1.977 0 1 EDAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(F)cnc2[nH]1 586930581 SMONJVSEPOXQON-UHFFFAOYSA-N 336.348 1.632 0 1 EDAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1 13489407 RPMBDSNISUTHJR-GFCCVEGCSA-N 339.399 1.970 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CCO 169294585 ZRAGLNJSRSYZFF-XUWVNRHRSA-N 333.384 1.230 0 1 EDAF O=c1n(CCCNC[C@H]2CCc3ccccc3O2)c(O)c2n1CCC2 169725399 QBJIXXNWWVDIGD-OAHLLOKOSA-N 343.427 1.675 0 1 EDAF Cc1cccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 1857605388 FFKNBINJJFIFBH-UHFFFAOYSA-N 339.399 1.152 0 1 EDAF COc1ccc([C@]2(OC)Oc3cc(OC)ccc3C(=O)C2(O)O)cc1 1674567 PDMJKRSNXGRGBG-SFHVURJKSA-N 346.335 1.459 0 1 EDAF COCCNC(=O)[C@H](C)OC(=O)c1nsc(Cl)c1Cl 4902004 GBGZYZMYEGDEIA-YFKPBYRVSA-N 327.189 1.758 0 3 EDAF O=C(NCc1ccco1)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 4986776 UFDDHEWHONRWJO-UKRRQHHQSA-N 329.356 1.563 0 3 EDAF O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)N1CCN(c2ccc(F)cc2)CC1 6740954 IHBMRJWVIHSCIR-GNXUOLQESA-N 344.386 1.672 0 1 EDAF CC1(O)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27420027 RYQDQWDWAGRQQH-UHFFFAOYSA-N 332.331 1.745 0 1 EDAF Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ncc4c3)c2n1 40875311 YDOSDBSTLFYMFG-UHFFFAOYSA-N 332.327 1.988 0 1 EDAF COc1cc([C@@](O)(COC(C)=O)COC(=O)C(C)C)c(O)cc1C 14588653 KDVJYSKSUGXPEX-QGZVFWFLSA-N 340.372 1.659 0 1 EDAF biogenic CCCCOCCCNC(=O)CNC(=O)c1csc(CC)n1 82071985 SMKUEMNGEOTKLU-UHFFFAOYSA-N 327.450 1.758 0 1 EDAF Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(=O)O)c3)c2n1 40873834 ZAHCXPSOPNDRKR-UHFFFAOYSA-N 336.311 1.810 0 1 EDAF CNC(=O)O[C@H]1C[C@]2(C)C(=C[C@@H]1O)C=C1C(=C(C)C(=O)N1C)[C@H]2C 89464908 KSWXQSSYLPVCOT-QSUJAYFNSA-N 332.400 1.730 0 1 EDAF CCOC(=O)C[C@@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203762 OOHNNXUIMQFAJN-OLZOCXBDSA-N 349.435 1.240 0 1 EDAF O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1 95604515 WUDWAGLEIQMKSZ-IZZDOVSWSA-N 333.394 1.994 0 1 EDAF O=C1N[C@H](CN2CCCC[C@@H]2C(=O)N2CCCC2)N[C@@H]2CCCC[C@H]12 618014368 XGQXIZGUWPEUFL-YLFCFFPRSA-N 348.491 1.068 0 1 EDAF Cc1nc(CO[C@H]2CN(C(=O)c3cnoc3C)[C@H]3COC[C@@H]23)cs1 299842952 KXLHPEHVGGYJQG-ILXRZTDVSA-N 349.412 1.804 0 1 EDAF N=C(N)NC(=O)c1cn(-c2cccc3nc(O)ccc23)nc1C1CC1 299854096 UDFZYPRKSZSBQR-UHFFFAOYSA-N 336.355 1.627 0 1 EDAF CCOC(=O)/C(=C/N(C)C)c1nc2nc(O)nc(O)c2cc1CC 587369739 OHNJFGZWFWEVPS-DHZHZOJOSA-N 332.360 1.464 0 1 EDAF CCOC(=O)[C@]1(c2cnn(C)c2)CC(=O)c2cc(C)cc(N)c2O1 587393066 YOSTZTLURMDHRS-QGZVFWFLSA-N 329.356 1.735 0 1 EDAF CCOC(=O)[C@@H]1CC[C@]2(CO1)NCCc1ccc(C(=O)N(C)C)cc12 962929244 HRWLANFHPLXBQN-QFBILLFUSA-N 346.427 1.472 0 1 EDAF Cc1nn(C)c(C)c1[C@]1(C(=O)O)NCCc2c1c(C(C)C)nn2C 962924228 WPGSKYPVKAWYLV-KRWDZBQOSA-N 331.420 1.368 0 1 EDAF O=C1c2nccc3c2C[C@H]1N[C@@]31COCCN(Cc2ccccc2)C1 963289903 RLJTUWDEENCPAA-XLIONFOSSA-N 335.407 1.520 0 1 EDAF O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccccn1 38590540 SJOYCYUHVOUVQE-UHFFFAOYSA-N 328.391 1.773 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 28765437 KWLTZVIRZDHQFH-UHFFFAOYSA-N 334.347 1.820 0 1 EDAF CC1(C)S[C@H]2[C@@H](NC(=O)NC3CCCCC3)C(=O)N2[C@H]1C(=O)O 28254223 YGYNBLXWUDRFHI-NHCYSSNCSA-N 341.433 1.134 0 1 EDAF O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)nc1 64672578 DGMNLTRXTRJKCP-UHFFFAOYSA-N 328.155 1.391 0 1 EDAF O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1ccc(F)cc1 2356509783 ATWVJXZTMYVASK-QZTJIDSGSA-N 341.386 1.833 0 1 EDAF CC(=O)O[C@@H]1C=CC[C@@](O)(OC(=O)c2ccccc2)[C@@H]1OC(C)=O 2356521169 MHUXMRZLKRYBKX-BFYDXBDKSA-N 334.324 1.355 0 1 EDAF CC(C)N(C(=O)[C@@]1(c2ccccc2)C[C@@H]1CNC(=O)CN)C(C)C 29127884 LHEVFGSJGDXFCO-VQIMIIECSA-N 331.460 1.665 0 1 EDAF CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1 73168424 HAKORGVUGXHXHC-IYBDPMFKSA-N 337.427 1.404 0 1 EDAF Nc1ccccc1-c1nnc(C(=O)NCc2ccc3c(c2)OCO3)o1 43011954 ODBWYAHCDVFRMB-UHFFFAOYSA-N 338.323 1.978 0 1 EDAF Cc1nc(-c2nc(N)c3nnn(C[C@H]4CCCCO4)c3n2)cs1 84688466 QXXVYDZDDGYKQA-SECBINFHSA-N 331.405 1.805 0 1 EDAF CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cnc(N)nc3)c2)cc1 84727117 XLBVMICOXNAAIE-UHFFFAOYSA-N 341.396 1.774 0 1 EDAF NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCOCC3)CC1)C2 143569310 JDUWWYRZYIZTIV-UHFFFAOYSA-N 343.427 1.385 0 1 EDAF Cc1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O 96910276 OIRLQQUZMRVLNZ-UHFFFAOYSA-N 330.365 1.439 0 1 EDAF CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@@H]1CC(=O)NCCO 25430844 KUWBZKWSPZTVKI-DZGCQCFKSA-N 336.407 1.813 0 1 EDAF biogenic CN1C[C@@H](C(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)CC1=O 621431591 QOJPOGHVDSZLQJ-DLBZAZTESA-N 329.444 1.760 0 1 EDAF Cc1csc([C@@](O)(Cc2nc3c(O)ncnc3[nH]2)C(F)(F)F)n1 587093859 HKGZPOABJJDTNZ-NSHDSACASA-N 345.306 1.816 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058697 IEBXAVDHAMQDEP-ZDUSSCGKSA-N 337.788 1.945 0 1 EDAF O=c1c(-c2ccc(O)cc2)coc2cc(OC[C@@H](O)CO)ccc12 13834855 RASSRSVHRQLQCA-ZDUSSCGKSA-N 328.320 1.898 0 1 EDAF C[C@@H]1C[C@H]([C@@H]2CC[C@@]34O[C@@H](CC[C@@]35CC(=O)[C@@H](C)O5)CN24)OC1=O 2356424563 VYNRXBSYVPBXMO-AIKKRRGGSA-N 335.400 1.408 0 1 EDAF C=CC(=O)Nc1ccnc(Sc2c(OC)nc(OC)nc2OC)n1 103254895 JOTKFFVJEFPEKY-UHFFFAOYSA-N 349.372 1.568 0 1 EDAF Cc1cc2[nH]c(CN3CCO[C@H](Cc4ccccc4)C3)cc(=O)n2n1 71759919 ZKNNROXKSYBICH-QGZVFWFLSA-N 338.411 1.775 0 1 EDAF Cc1ccc(NCCCNC(=O)[C@H]2CC3(CCNCC3)CN2C)nc1 72421652 POHCWZXZSRHQSA-MRXNPFEDSA-N 345.491 1.382 0 1 EDAF Cc1nc(CC(C)(C)N(Cl)Cl)n(CCS(=O)(=O)O)n1 43023838 OUVLOGSQSFCVIY-UHFFFAOYSA-N 331.225 1.405 0 1 EDAF C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]23)Nc1ccccc14 86034151 UBTOWVZIZOJGLD-ZWEGLZGCSA-N 338.407 1.802 0 1 EDAF Nc1nc2cc(-c3nn(C4CC(=O)C4)c4ncnc(N)c34)ccc2o1 143960105 VCDPGLWOTUISTA-UHFFFAOYSA-N 335.327 1.703 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2[C@@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)C=CC[C@]2(C)[C@@H]13 257493705 NKOJSPXFEJGWKH-DNCOZIPVSA-N 346.379 1.132 0 1 EDAF Cc1noc(C)c1CN1C[C@H](OCC(=O)N(C)C)[C@@H]2OCCC[C@@H]21 299842785 YMIXDQPCUZOLRP-YQQAZPJKSA-N 337.420 1.128 0 1 EDAF CCC(=O)N1CCC[C@@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 473136533 SFOATAVNXFFWRM-GFCCVEGCSA-N 329.360 1.612 0 1 EDAF Cc1cccc(N2CCN(C(=O)CN3C(=O)C[C@@H](C)C3=O)CC2)c1 653739155 IYUKLHSCFUDDJH-CQSZACIVSA-N 329.400 1.039 0 1 EDAF N[C@@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C1COC1 587256148 YYYPIFZCMXXOGK-LLVKDONJSA-N 326.360 1.268 0 1 EDAF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1 587256192 DWNYWXPQAGSNEO-CQSZACIVSA-N 338.433 1.288 0 1 EDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)nccc3[nH]2)c1 586930382 REUPFYCACMJXOR-UHFFFAOYSA-N 342.178 1.363 0 1 EDAF Cc1cc2c(cc1O)[C@H](c1ccc3nonc3c1)N[C@H](C(=O)O)C2 963510324 PYFLOLBOXYWFBU-HOCLYGCPSA-N 325.324 1.925 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)c1ccc(F)cc1 2356380556 JZRPKUUZRMPDHF-IKGGRYGDSA-N 336.407 1.606 0 1 EDAF O=C1COC2(CCN(CC[C@@H]3COc4ccccc4O3)CC2)CN1 27996772 CKJXRXSJUXLFOS-CQSZACIVSA-N 332.400 1.198 0 1 EDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@H]1O 2356305149 PFHUUTPTHGAWCT-HLLBOEOZSA-N 338.423 1.596 0 1 EDAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CC[C@@H](N)C1 29412121 OTHUXBMCGDIVSL-SECBINFHSA-N 328.372 1.154 0 1 EDAF NC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1 29125805 IJSFSRVZKWNWIN-GFCCVEGCSA-N 349.394 1.607 0 1 EDAF N=C(N)Nc1cccc(C(=O)Nc2ccc(OCC(=O)O)cc2)c1 29308611 HZTVMDLDHPSZTA-UHFFFAOYSA-N 328.328 1.708 0 1 EDAF CC1(C)[C@@H](n2cnc3ccccc3c2=O)[C@H](O)C[C@@H]2[C@@H](O)CCCN21 26571328 CTAIXJFLHBHSCR-TWMKSMIVSA-N 343.427 1.306 0 1 EDAF OC[C@]12O[C@@H]3[C@H](OC34CCCCC4)[C@@H](O)[C@@H]1OC1(CCCCC1)O2 2356744020 VBXQXRBWQNZOFJ-VPKNTQAGSA-N 340.416 1.612 0 1 EDAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)N(C)CCO 25428243 JWIWPXUOLDYUQO-HUUCEWRRSA-N 333.432 1.411 0 1 EDAF biogenic COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1 96283133 SJIIIAUNZWYGEE-HNNXBMFYSA-N 327.384 1.954 0 1 EDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OC[C@H]1CO1 587562805 KYWOMIINWHQHLR-SNVBAGLBSA-N 341.323 1.889 0 1 EDAF CO[C@@H]1C(=O)CC[C@](O)(CCl)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C 13906774 NZVBMSJIHBRYNA-OWYFMNJBSA-N 332.824 1.579 0 1 EDAF CN(C)c1nc2c(Cl)c(Cl)ccc2n1COC(CO)CO 5849707 NYNGMXBFNSJNGF-UHFFFAOYSA-N 334.203 1.736 0 1 EDAF N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc4[nH]ncc34)ncn2)C1 1857552166 JTTWNWCAMBVTLE-OAHLLOKOSA-N 349.354 1.140 0 1 EDAF CCOC(=O)c1cn(CC)c2c(cc(OC)c3c2nnn3C)c1=O 1857611614 FSVPHIDMJUHDIL-UHFFFAOYSA-N 330.344 1.488 0 1 EDAF C[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)N(C)[C@@H]2CC1 2356307122 YDBLBPTXRXVKIU-AWBCAMRRSA-N 327.428 1.758 0 1 EDAF c1ccc2c(c1)Cc1cc([C@@H]3CNCCNCCNCCN3)ccc1-2 29126453 QFPGSIXSLGOLRU-NRFANRHFSA-N 336.483 1.671 0 1 EDAF CCC[C@@H](N[C@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O)C(=O)O 103284370 ODAIHABQVKJNIY-XHJNMGKDSA-N 340.420 1.462 0 1 EDAF N[C@H](Cc1nc2cc(Cl)ccc2cc1CP(=O)(O)O)C(=O)O 29346709 JZLNPPYIYAFACE-SNVBAGLBSA-N 344.691 1.520 0 1 EDAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12 2356757107 QWLVLKBPONBFQZ-LLDVTBCESA-N 339.432 1.663 0 1 EDAF NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3cccs3)n2)cc1 71318932 RXIHSGOYAPMXRH-UHFFFAOYSA-N 349.393 1.946 0 1 EDAF O=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)C3CC3)C[C@@H]12 25207659 JKOXISQXLXMSST-ZDUSSCGKSA-N 333.775 1.355 0 1 EDAF biogenic COc1cncc(-c2cccc(C3=N[C@@H]4C(C(N)=O)=CC=C[C@H]4N3)c2)c1 96916086 VGRUGTFLZSMSFQ-QZTJIDSGSA-N 346.390 1.826 0 1 EDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2[N+](=O)[O-] 253859674 KBPSBXXEXKZSAG-SYQHCUMBSA-N 334.328 1.430 0 1 EDAF C[C@@H](CN1CCOCC1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587654570 LRRVMRGJEBGWFK-NSHDSACASA-N 335.791 1.658 0 1 EDAF CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1 587556846 ZYJDASSYVPKQOM-RWEMILLDSA-N 344.371 1.007 0 1 EDAF OC[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586887843 GQLJZIHELXXIPZ-IONNQARKSA-N 344.211 1.987 0 1 EDAF COC(=O)c1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2n1 586968505 PDQLAGNKHAXBOZ-UHFFFAOYSA-N 344.352 1.983 0 1 EDAF Cc1csc(CN(C)C(=O)[C@H]2CCC(=O)N(CCN(C)C)C2)n1 12592201 PQQYSVDAJVEREZ-ZDUSSCGKSA-N 338.477 1.210 0 3 EDAF COc1cc(C[C@@H]2CNC(=N)NC2=N)cc(OC)c1Br 13757895 VZTOIQAKDNEXFB-MRVPVSSYSA-N 341.209 1.730 0 1 EDAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1c(O)[nH]c3ccccc3c1=O)C2 13825934 QPDWXLFUGFTREK-YOGCLGLASA-N 327.384 1.589 0 1 EDAF COc1cc2c(cc1OC)[C@]13C[C@@H](OC)[C@@H](O)C=C1CCN3C[C@H]2O 15204053 WGVGFNFKHCOWNT-SFUIVIKGSA-N 347.411 1.358 0 1 EDAF CCCC(=O)OCSc1ccccc1C(=O)NCC(=O)N(C)C 1857579243 VGQCASITHLDPIF-UHFFFAOYSA-N 338.429 1.898 0 1 EDAF CC(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCC(F)(F)CC1)C2 2356305709 YKEYOUWISGGZFH-HNNXBMFYSA-N 343.418 1.182 0 1 EDAF COCC(=O)NC[C@@H]1Cn2c(-c3ccc(Cl)cc3)cnc2CO1 2356323433 KTGPXPDHYSRYHO-CYBMUJFWSA-N 335.791 1.865 0 1 EDAF CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1 4057164 JESKUOSSCXEONE-UHFFFAOYSA-N 329.385 1.265 0 3 EDAF COc1ccc(C2=NO[C@H](C(=O)NCc3ccccn3)C2)cc1OC 4904620 ZPGMRZOGSPEUTJ-KRWDZBQOSA-N 341.367 1.908 0 3 EDAF C[C@@H]1ON=C(c2ccccn2)N(Cc2ccc3c(c2)OCO3)C1=O 61906645 DASFGLGSGRSRAG-NSHDSACASA-N 325.324 1.919 0 3 EDAF COC(=O)c1cnc(NC(=O)[C@]2(C)CCCN(C(C)=O)C2)s1 61908466 HNPZNYRSQMQYFF-CQSZACIVSA-N 325.390 1.517 0 3 EDAF CC(=O)SC[C@@H](C)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@@H]1C(=O)O 28107004 VXPYIJDSVVMEDA-KXGXSXBTSA-N 327.402 1.531 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)NC3CCCC3)[C@H](O)[C@@H]2O)n1 2356488769 ZPXHINBUOPDRGE-SDNTUTLCSA-N 349.431 1.121 0 1 EDAF COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@H](C(=O)O)[C@@H]([C@H](C2)N13)N4C 195342150 VOUMVHRRAVBACH-IQASAZKTSA-N 330.384 1.106 0 1 EDAF NCCCOc1ccccc1-c1nc(C(N)=O)c(NC(N)=O)s1 96932954 PKFJDHLKWYXBAC-UHFFFAOYSA-N 335.389 1.127 0 1 EDAF C[C@]12C(=O)O[C@@]3(CC[C@@H]1O)[C@@H]1CC[C@@H]4C[C@]1(C[C@]41CO1)[C@@H](C(=O)O)[C@@H]32 95635831 OQDMPMCCAJSZHB-ANQVHEIFSA-N 348.395 1.349 0 1 EDAF in-vitro CSCC(=O)N1CCN2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1 25430437 MRSCHYYERFUBQC-TZMCWYRMSA-N 347.440 1.586 0 1 EDAF biogenic O=C1[C@H]2CCN(C3CCOCC3)C[C@@H]2OCCN1Cc1cccnc1 299842687 IQZIRNGYSCPJJZ-ROUUACIJSA-N 345.443 1.310 0 1 EDAF Cc1nc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)nn1C(=O)N(C)C(C)C 473087240 DQQCNWFPSVBQMJ-YNEHKIRRSA-N 340.449 1.857 0 1 EDAF CCCC(=O)N1CC[C@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 473136035 NCIQRMKKGHHIDU-LBPRGKRZSA-N 329.360 1.612 0 1 EDAF CCCNC(=O)NCCc1ccc(OC[C@H](O)CNC(C)C)cc1 169335370 MGHDAWGVCMSFCB-MRXNPFEDSA-N 337.464 1.676 0 1 EDAF CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12 6493149 UVGHDRGQXQVMNW-DVOMOZLQSA-N 332.381 1.961 0 1 EDAF COc1cccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)c1 29560156 NGGVYNMPHXVCSG-FQEVSTJZSA-N 340.423 1.911 0 1 EDAF CCc1c(C)nn(CC(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c1C 67650100 JPIUBYTUVUEOKE-OAHLLOKOSA-N 333.392 1.344 0 1 EDAF O=Cc1ccc([C@H](O)[C@@H](O)CO)n1CCc1c[nH]c2ccccc12 2356535166 ZRBCSTRGKLTTKW-ROUUACIJSA-N 328.368 1.411 0 1 EDAF CN1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1 20441659 ZVYXEYXGYWDUEV-DLBZAZTESA-N 337.489 1.524 0 3 EDAF COc1cc2c(cc1O)[C@H]1C=c3cc(O)c(OC)cc3=CN1CC2 2356809839 ATQIFCCWMWDRQY-OAHLLOKOSA-N 325.364 1.247 0 1 EDAF COC(=O)[C@@H]1[C@@H](c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)NC1(C)C 40428756 BEJNTSOPKQQKLU-RYUDHWBXSA-N 344.415 1.695 0 1 EDAF COc1cc2c(cc1OC)[C@@H](c1ccc(S(N)(=O)=O)cc1)NCC2 84757918 ILYZTAPALYJTGK-QGZVFWFLSA-N 348.424 1.586 0 1 EDAF Cn1c(CCCNC(=O)c2cc(Br)c[nH]2)cnc1N 85989340 CIJYGXMFPDRTAS-UHFFFAOYSA-N 326.198 1.456 0 1 EDAF COCC(=O)N1CC[C@@H]2NC(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]21 25410487 AMZVMWSWFPZJFY-GOEBONIOSA-N 345.399 1.482 0 1 EDAF biogenic CC[C@H](C)NC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 251676086 CTBJKLHUVGLGRD-QLYUBFPQSA-N 346.452 1.945 0 1 EDAF O=C(Cc1cccs1)N1C[C@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1 299843503 SLYIHXLODGLIEW-FVQBIDKESA-N 336.457 1.381 0 1 EDAF Cc1nn(-c2ccccc2)c2nc(CN3CCOCC3)nc(O)c12 653821192 ZVLNHLKIRREHJO-UHFFFAOYSA-N 325.372 1.662 0 1 EDAF COc1cc2c3c(c1)O[C@H](c1cnc(OC)nc1OC)[C@@H](C2)C3=O 587434923 AKQFKQXABXOXAT-BONVTDFDSA-N 328.324 1.991 0 1 EDAF Cc1csc([C@@](O)(Cc2nc3c(N)ncnc3[nH]2)C(F)(F)F)n1 587094871 VGICSXLJSLQHHG-NSHDSACASA-N 344.322 1.693 0 1 EDAF N[C@@H](c1nc2cccc(I)c2[nH]1)C1COC1 587256204 ZSSJCWXVVWJFLC-SECBINFHSA-N 329.141 1.814 0 1 EDAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12NCCc1ccc(F)c(C)c12 962373671 IQPXHGYWRITOEH-LIRRHRJNSA-N 348.418 1.905 0 1 EDAF CC(C)(CO)NC(=O)c1ccc([C@H]2CCOC2)c(OCC2CC2)n1 207733377 FTEGLJRBBYXPMZ-ZDUSSCGKSA-N 334.416 1.875 0 1 EDAF O=C1NC(=O)[C@H](Cc2ccc(OCCNc3ncccn3)cc2)S1 27319030 BZYJVHSYHURRND-ZDUSSCGKSA-N 344.396 1.862 0 1 EDAF Clc1ccc2c(N3CCOCC3)cc(N3CCOCC3)nc2n1 6536568 SRXHZWBWYXKFQE-UHFFFAOYSA-N 334.807 1.956 0 1 EDAF O=C(Cc1ccc(Cl)cc1)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O 2356309050 VGDLKADQBAFTMV-CWLKWCNXSA-N 346.814 1.672 0 1 EDAF CON(C)C(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 58627568 UMEHQMDLQMRWSG-FZKCQIBNSA-N 332.400 1.715 0 1 EDAF CC=C1CN2CC[C@@]34C(=Nc5ccccc53)[C@H]2C[C@@]1(O)[C@H]4C(=O)OC 2356619942 ZLQOYMFXFMEQGU-GJJHYRHESA-N 338.407 1.969 0 1 EDAF O=c1nc(N2CCOCC2)oc2ccc(OCc3cccnc3)cc12 64755165 ZWJLKUGWCCDEAL-UHFFFAOYSA-N 339.351 1.999 0 1 EDAF CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1 36216354 FPPYRIIZLKMSNN-IRXDYDNUSA-N 329.444 1.388 0 1 EDAF CNC(=O)c1cc(C(=O)NC2CC2)cn([C@H](C)c2ccccc2)c1=O 1911581056 AYQUCQJYWKQBRS-GFCCVEGCSA-N 339.395 1.709 0 1 EDAF CCOC(=O)C[C@@H](C)Nc1nc(N2CCN(CC)CC2)ncc1C 82202388 GFPZCORSKNTLNT-CQSZACIVSA-N 335.452 1.681 0 1 EDAF COc1ccc2c(c1OC[C@@H](O)CNC(C)(C)C)CO[C@@H](C)C2=O 96908434 GAHLUZGNAVVXLH-RYUDHWBXSA-N 337.416 1.924 0 1 EDAF O=C1N[C@H]2CCN(C(=O)C3CCC3)[C@@H]2C(=O)N1c1ccc(F)cc1 25423401 FCVTWIHQGHYNBQ-KBPBESRZSA-N 331.347 1.652 0 1 EDAF biogenic COCCN1CC[C@H]2OC[C@H](C(=O)NCc3cccs3)C[C@@H]2C1 299842026 IUVJEWALIVUHOV-IIAWOOMASA-N 338.473 1.738 0 1 EDAF CS(=O)(=O)c1nc2ccc(Br)cc2nc1NCCO 299858417 RJNAHOXHYPQXRD-UHFFFAOYSA-N 346.206 1.200 0 1 EDAF Cn1c(-c2ccc3c(O)nc(O)nc3n2)ccc1C(F)(F)C(=O)O 587369253 XCXCVLWDSCEUPP-UHFFFAOYSA-N 336.254 1.618 0 1 EDAF Cc1nc(N(C)C)ncc1-c1nc2nc(Br)c[nH]c-2n1 587194352 DVBYFZYMVOLOOI-UHFFFAOYSA-N 334.181 1.898 0 1 EDAF NS(=O)(=O)c1cccc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586919057 XEDOIHUKRAQCSR-LBPRGKRZSA-N 331.353 1.723 0 1 EDAF C[C@H](Oc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)O 587554553 JEIRHAYZHQOQQV-QMMMGPOBSA-N 327.296 1.955 0 1 EDAF CCOCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21 5004650 CCMDXEKUISYREW-UHFFFAOYSA-N 329.356 1.686 0 3 EDAF aggregator C[C@@H]1CC(=O)O[C@H](C)CC=CC(=O)O[C@H](C)[C@@H](O)C=CC(=O)O1 2356378597 QTVMZKJQTJNPJL-LPWJVIDDSA-N 326.345 1.049 0 1 EDAF COc1ccc(-n2nnc(-c3nc(-c4ccccn4)no3)c2N)cc1 4315998 NNXOXNIMUPSKAR-UHFFFAOYSA-N 335.327 1.970 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccnc2)[C@@H]1O)Nc1ccccc1 2356287553 LLOMGTSPXDDZDW-ULQDDVLXSA-N 342.399 1.121 0 1 EDAF CC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2cncnc2)CC[C@@]1(C)O 2356289103 PNBMXEOSUKVTEI-GUDVDZBRSA-N 340.427 1.679 0 1 EDAF Cc1c(N2CCOCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 29416407 JGYWLMXNYDUIDE-UHFFFAOYSA-N 343.383 1.762 0 1 EDAF CCS(=O)(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(C)CC1 22458104 JFMSKBBKWBFBTG-GXTWGEPZSA-N 331.507 1.364 0 3 EDAF COCCN(C)CCCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O 27563957 BEDWVXBCUDAELZ-FQEVSTJZSA-N 344.455 1.988 0 1 EDAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)NC1CCCCC1 61904068 ACVYDVOCVLXWLX-GARJFASQSA-N 342.421 1.176 0 3 EDAF Cn1cc(-c2cnn3c(NCCO)cc([C@H]4CCCNC4)nc23)cn1 66104481 AJHKGIAMVILSQC-LBPRGKRZSA-N 341.419 1.001 0 1 EDAF CC(C)N1CCN(C(=O)c2cnc(CN3CCCCC3)cn2)CC1 34658776 USOUXPUSQBUUOL-UHFFFAOYSA-N 331.464 1.629 0 1 EDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccncc4)cc3OC[C@@H]12 73164993 XPMSLAJZUDDWKM-RDJZCZTQSA-N 339.351 1.971 0 1 EDAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C1=NCCN1 40952832 PWQUCJDPDCDFOZ-UHFFFAOYSA-N 342.403 1.915 0 1 EDAF CC(C)[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@H]1C)[C@@H]23 14770093 DSYFCKQYQRJSLW-UDUPSFLGSA-N 337.416 1.129 0 1 EDAF biogenic COCCNc1nc(N2CCN(c3ccccn3)CC2)ncc1C 82212869 FGIQRPVXYFNIAJ-UHFFFAOYSA-N 328.420 1.565 0 1 EDAF CS(=O)(=O)N[C@H]1CN(CCOCc2ccccc2)C[C@@H]1C1CC1 91934289 IZRZOMQWIDWXEP-SJORKVTESA-N 338.473 1.463 0 1 EDAF Cn1c(=O)c2c(nc3n2CCN3C2CCCCCCC2)n(C)c1=O 95578842 BMVNEXDBQUNWCE-UHFFFAOYSA-N 331.420 1.367 0 1 EDAF CO[C@@H]1CN(C(=O)COC(C)=O)CCC(=O)N(C)c2ccccc21 299869829 VKCNALHOZRNVGK-OAHLLOKOSA-N 334.372 1.132 0 1 EDAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)CCCNC(N)=O)nc2c1 587259423 KUTVDDAKDUOAGU-VIFPVBQESA-N 339.783 1.451 0 1 EDAF Cc1cc2c(cc1O)[C@](C[C@@H](C)N)(c1ccco1)N[C@H](C(=O)O)C2 963511790 VDEFZVNWTUIBEB-CDNVCLAFSA-N 330.384 1.873 0 1 EDAF CCOC(=O)Cn1cnc2nc(N)nc(OCc3ccccc3)c21 13651368 RQXXIAUZUBJNJX-UHFFFAOYSA-N 327.344 1.551 0 1 EDAF O=C1N[C@H]2[C@@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 27421246 ABFAWEVXUIIEHP-IAGOWNOFSA-N 349.394 1.482 0 1 EDAF CN1C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](C1)N2S(C)(=O)=O 100083861 GSJRLYQYEUFAQZ-ITGUQSILSA-N 345.262 1.491 0 1 EDAF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O)c1ccccc1 2356298049 PIHGUMDYFXZMNS-ZMSDIMECSA-N 337.489 1.382 0 1 EDAF COc1cccc2c1[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)O)[C@H]([C@H](C2)N31)N4C 29571000 VOUMVHRRAVBACH-AILLUITOSA-N 330.384 1.106 0 1 EDAF Cc1c(C(N)=O)sc2c1c(=O)n(Cc1ccccc1)c1nncn21 84712652 ZZYDNNVCHLSKHL-UHFFFAOYSA-N 339.380 1.561 0 1 EDAF CC(C)[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 147410936 FDZATKOLZHJUHC-OAHLLOKOSA-N 332.379 1.843 0 1 EDAF Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCC2)n(C)c1=O 95577171 PBNRQXVUHNAMHL-UHFFFAOYSA-N 331.420 1.367 0 1 EDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCc1ccco1 618013912 DMVYLZWMZSGEHK-QEORTHHSSA-N 342.399 1.146 0 1 EDAF O=C(c1ccccc1)N1C[C@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1 299843233 OSMSXIQXZNCJFS-KURKYZTESA-N 330.428 1.638 0 1 EDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(CO)ccc3[nH]2)c1 586936627 SPUNKWYXMYWYGG-UHFFFAOYSA-N 334.401 1.737 0 1 EDAF NS(=O)(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586917202 ALOKSRMDNNFUOP-AWEZNQCLSA-N 331.353 1.723 0 1 EDAF CNS(=O)(=O)c1cc(-c2nc3nccc(Cl)c3[nH]2)n(C)c1 586947654 YIBOWJZWTWNVCT-UHFFFAOYSA-N 325.781 1.525 0 1 EDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)C[C@@H]1O 13804203 PGIAFKJCINXBMF-IVZWLZJFSA-N 339.783 1.085 0 1 EDAF Nc1nc(NCC2(CO)CC(CCc3ccccc3)C2)cc(=O)[nH]1 17258606 GWXLKPXRVUNMDN-UHFFFAOYSA-N 328.416 1.786 0 1 EDAF COc1ccccc1NC(=O)COC(=O)[C@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2 169294836 CHRPYWHMAGFTPE-HYCQKQIHSA-N 345.351 1.375 0 1 EDAF O=C(NC1CCCC1)[C@]1(C(=O)C2CC2)CC(c2ccccn2)=NO1 203474217 XPTCYLBKAQQNDN-GOSISDBHSA-N 327.384 1.983 0 3 EDAF COC(=O)[C@H]1[C@@H](OC(=O)Nc2cccc(N)c2)C[C@H]2CC[C@@H]1N2C 27760677 KRQVCQKDOFNAHI-CBBWQLFWSA-N 333.388 1.842 0 1 EDAF C[C@@H]1CN(c2ncc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1 115888125 VTICUVDBSMNOTN-YPMHNXCESA-N 326.356 1.774 0 1 EDAF CC(C)(C)[S@@](=O)N1Cc2cc(CO)cc(CCO)c2[C@@H]1CCO 61943249 UBLYXXDUJHCULU-WNSKOXEYSA-N 341.473 1.415 0 3 EDAF C[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1 84615356 ZVLSVEHZDIMZJH-HCXPPRLPSA-N 349.822 1.603 0 1 EDAF CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1csc(CC)n1 82070862 PQATYYXPFDXKDI-SNVBAGLBSA-N 342.417 1.710 0 1 EDAF CCc1nc(C(=O)N(C)CC(=O)NCc2ccccc2N)cs1 82073758 CXMVKPCZKQWNLE-UHFFFAOYSA-N 332.429 1.676 0 1 EDAF COC1CCC2(CC1)Cc1c(F)cccc1[C@]21N=C(N)N(C)C1=O 141685319 COZVYHAVOVJZNL-JLBWCALKSA-N 331.391 1.939 0 1 EDAF N[C@@H](C[C@@H]1C/C(=N\[C@@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O 263620927 QDTWKLJWNHRCPJ-GKYCCTNHSA-N 328.368 1.816 0 1 EDAF in-vitro COC(=O)[C@@H]1N2CCC(CC2)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587394885 KXXAQAANQZVJSS-WMZOPIPTSA-N 330.384 1.548 0 1 EDAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1ccc2c(c1)OCO2 169690550 KBWWCTQIGNTNHK-UONOGXRCSA-N 328.328 1.882 0 1 EDAF NCc1ccc(CN[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]2[C@@H]6C42OCCO2)cc1 1857534006 QCDMXSAWAIIPTD-NPAJJYGASA-N 338.451 1.734 0 1 EDAF NS(=O)(=O)Oc1ccc2oc(Cc3ccccc3)cc(=O)c2c1 13491326 RHDYOOCVLYRNTR-UHFFFAOYSA-N 331.349 1.966 0 1 EDAF C[C@@]1(C(=O)N[C@@H]2CCCCNC2=O)CON=C1c1cccc(Cl)c1 772706 IOPZQBNUMDDUOT-CXAGYDPISA-N 349.818 1.866 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2ccccc2)n1 2356352907 DNRNMGOXCLMHRN-XDNAFOTISA-N 327.428 1.606 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(C)[C@@H]2C(=O)N(C)[C@@H]3C1)OCO5 2356399428 VGYPIERRFRENJI-MYFFOXHASA-N 342.395 1.283 0 1 EDAF [N-]=[N+]=NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@H]1O 58525355 BMYJMESNIZUJBU-IDYQGWRLSA-N 337.401 1.551 0 1 EDAF CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NC#N 103229373 KHCZHLRZCOCYBT-BBRMVZONSA-N 339.399 1.673 0 1 EDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C(C)=O 100649828 OHUOYIUXXBLSTC-KLHDSHLOSA-N 331.368 1.784 0 1 EDAF NC(=O)c1cc([C@H](O)CNCCC(=O)c2ccccc2)ccc1O 27743608 RDECSGJCZOPENE-QGZVFWFLSA-N 328.368 1.387 0 1 EDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCCC3)[C@@H]2O)n1 2356744163 IJKLACDSJFLFAZ-FPSMNIFISA-N 335.448 1.696 0 1 EDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3c(c2)OCO3)C1 61906078 ZHBMXOXUPOHQRF-SFHVURJKSA-N 348.399 1.420 0 3 EDAF Cc1cccc(SCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 84733394 OTDZRVZPFXJXGT-UHFFFAOYSA-N 330.413 1.571 0 1 EDAF O=C(O)CN1CCN(c2nc3cc(O)ccc3n3cccc23)CC1 40834907 PHSGELOOPCEGJG-UHFFFAOYSA-N 326.356 1.400 0 1 EDAF C[C@@]12C[C@@H](O)CC(CO)(CO)[C@H]1[C@H](O)C[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 238776907 YPPPTXCDCPVIBS-PNAJPXTPSA-N 336.472 1.552 0 1 EDAF CNC(=O)C1=C[C@@H](c2ccc(OC)cc2)C[C@@H](OCCCCO)O1 95784614 OLZKKTJWNHKQDI-PBHICJAKSA-N 335.400 1.944 0 1 EDAF Cc1cc(C(=O)N2CCO[C@@H]3[C@@H](OCCN(C)C)CC[C@@H]32)c(C)[nH]1 299842686 IQUCYBALVACPLB-ULQDDVLXSA-N 335.448 1.582 0 1 EDAF C[C@H](O)C1=CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H]2C[C@H]1[C@H]3CO 299825807 NMUKCVFYBRHDBC-PTUZJUNJSA-N 340.423 1.250 0 1 EDAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428858 LUGNLFUOSOGQTD-PZPSRYQVSA-N 347.367 1.269 0 1 EDAF CCN(CCN1C=CN(C)/C1=C\N=O)S(=O)(=O)c1ccccc1 209137815 NLKOGUIAUNLUIU-FYWRMAATSA-N 336.417 1.981 0 1 EDAF CO[C@@]12C[C@]3(C)[C@H](O)C[C@H](OC(C)=O)[C@H](C)[C@H]3CC1=C(C)C(=O)O2 1857645414 IFYWAWAZXCTLLW-WRIOITSQSA-N 338.400 1.951 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)c2cc(C(C)(C)C)oc2C)[C@@H](O)[C@H]1O 2356290363 QRGAIUBMWSRIBD-HQRZJTNHSA-N 325.405 1.372 0 1 EDAF C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1 4475231 KQYRMZUHUNAFOD-ORAYPTAESA-N 344.411 1.821 0 1 EDAF COc1ccc([C@@H]2Oc3cc(O)c(OC)c(O)c3C(=O)[C@@H]2O)cc1 100828958 MEROIHPPFMVPPD-HOTGVXAUSA-N 332.308 1.792 0 1 EDAF endogenous,in-man CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@]3(O)[C@H]1C5 58487078 VGCJASRZUDMBDW-IEGACIPQSA-N 325.368 1.034 0 1 EDAF CC(C)Cc1sc(C(N)=O)nc1-c1ccc(P(=O)(O)O)o1 66112018 VUVSGYGMHPNCJW-UHFFFAOYSA-N 330.302 1.504 0 1 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)NC3CCCC3)[C@@H](O)[C@@H]2O)n1 2356488768 ZPXHINBUOPDRGE-GUDXXQAFSA-N 349.431 1.121 0 1 EDAF O=C(c1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C1CCC1)C2 2356647713 UYZKRFXZOHYCOH-SFHVURJKSA-N 341.455 1.450 0 1 EDAF Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@@H]2O)cc1 2356722170 ZNWPSIUCTJNQRA-KZNAEPCWSA-N 332.444 1.519 0 1 EDAF O=C(O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1Cl 71341104 CEWXYWCNQZJZCN-KXNHARMFSA-N 339.731 1.855 0 1 EDAF Cc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 95571952 OKMBPDCVLICEHC-UHFFFAOYSA-N 328.372 1.096 0 1 EDAF NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1 96940557 DMBIDFRHKHAYGD-UHFFFAOYSA-N 344.392 1.730 0 1 EDAF CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95794824 MCKMLPQFFKXHQY-OWCLPIDISA-N 326.437 1.118 0 1 EDAF CC(C)C[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 299853500 LRTZCSIYPJULRM-SJORKVTESA-N 345.491 1.425 0 1 EDAF COc1ccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)c(F)c1 587150092 YYUPEZNMCKBMNP-UHFFFAOYSA-N 335.360 1.949 0 1 EDAF Nc1nc(-c2cccc(-c3nc4c(O)nc(O)nc4[nH]3)c2)cs1 587021966 RPQYFBWZWQFDTM-UHFFFAOYSA-N 326.341 2.137 0 1 EDAF COc1n[nH]c2cc(NC(=O)NCc3cccnc3N(C)C)ncc12 1772629141 MWGMAEQNWUMYSC-UHFFFAOYSA-N 341.375 1.749 0 1 EDAF CN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O 1772647169 NIYBPQCBDYLRGQ-UHFFFAOYSA-N 327.388 1.691 0 1 EDAF COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H](C(=O)OC)[C@@H]1c1ccc[nH]1 17220866 WJVLFMVJYIMZOE-CPUCHLNUSA-N 334.372 1.397 0 1 EDAF CN1CC[C@H]2c3ccccc3N3[C@@H](O)C[C@H](C4=CCOC4=O)C[C@H]1[C@@H]23 169369668 ZKIUNXNZAGMWLK-FJDMERLMSA-N 340.423 1.875 0 1 EDAF c1cc2c(cc1-c1cnn3ccc(=NC4CCNCC4)[nH]c13)OCO2 1857533773 LJVYCFLJCVGSIH-UHFFFAOYSA-N 337.383 1.711 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)CC3=CCO 1857623008 PNYOGGAOQVIZDM-DZLUEKEQSA-N 334.419 1.996 0 1 EDAF C[C@@H]1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21 1857761284 LKYKTXQIBVXYTH-SNVBAGLBSA-N 334.379 1.931 0 1 EDAF O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 103600489 YIVCKMNYJCEFHY-JUFZMCDQSA-N 340.162 1.799 0 1 EDAF Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ncco1 103230934 IMKWJFSBADONGN-UHFFFAOYSA-N 332.341 1.226 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@@H](N)C3)nc21 29336105 KNMJORDPSNADFC-SECBINFHSA-N 334.351 1.181 0 1 EDAF Nc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 27526140 GANNHMKXGMAJNJ-QMMMGPOBSA-N 346.362 1.293 0 1 EDAF Cn1ccnc1CN1C[C@H](F)[C@H](OCc2nc3cnccc3[nH]2)C1 2356398785 CFSGYDFMOWILBC-SMDDNHRTSA-N 330.367 1.431 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 2356399429 VGYPIERRFRENJI-UMBPUVEWSA-N 342.395 1.283 0 1 EDAF Cn1cc(-c2cnn3c(N)c(Cl)c([C@H]4CCCNC4)nc23)cn1 66259170 VQDGPUBPVHUDCV-VIFPVBQESA-N 331.811 1.832 0 1 EDAF COC[C@@H]1C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H]1O 2356463871 PPHNJPZWSBVJOU-KNDHEWATSA-N 348.321 1.584 0 1 EDAF O=C1C[C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCOCC1 27563951 XZEDAAVMIJLNJI-FQEVSTJZSA-N 342.439 1.742 0 1 EDAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2ccccc2)N1C 2356837010 LFZLJDJXPDZYJG-RYRKJORJSA-N 345.443 1.013 0 1 EDAF O=C(O[C@@H]1COC(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 14776972 BBUFRPRKYWVEHF-HUUCEWRRSA-N 326.304 1.994 0 1 EDAF biogenic Nc1cnc2[nH]cc(/C=C3\N=C(NCc4ccccc4)NC3=O)c2c1 40974480 NXKLVJYGLVLOSW-UUASQNMZSA-N 332.367 1.762 0 1 EDAF CCCCNC[C@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O 96908373 VSZHDNOFUBICHL-JSGCOSHPSA-N 337.416 1.926 0 1 EDAF CN(CCNc1cc(-c2ccccc2)nc(N)n1)c1ccnc(N)n1 96905893 VMQZZVABIMMLNE-UHFFFAOYSA-N 336.403 1.646 0 1 EDAF Cc1noc(C)c1CN1C[C@@H]2C[C@H](C(=O)NCC3CC3)N(C)[C@@H]2C1 96064511 UKGARGSRTIGGHB-USXIJHARSA-N 332.448 1.322 0 1 EDAF COc1cc2nc(NC(=O)[C@@H]3CCC(=O)NN3)sc2cc1OC 618013619 XFPXNABAXQVPMR-ZETCQYMHSA-N 336.373 1.035 0 1 EDAF CCc1n[n+](=O)c2cc3c(cc2n1O)C[C@H](CCN1CCOCC1)C3 377819854 JTYVBSHFUCFWKC-ZDUSSCGKSA-N 345.423 1.188 0 1 EDAF CCn1c(=O)n(CC)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21 299861085 HTIRQTJYYQHESU-UHFFFAOYSA-N 328.372 1.821 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2ccc(Br)cc2[nH]1 587259281 IFLXYCDHWJNYQD-QMMMGPOBSA-N 326.198 1.774 0 1 EDAF COc1ccc2c(c1OC)C1(CCS(=O)(=O)CC1)N(C)[C@@H](C)C2 962618911 FGECYQUMXQHSST-LBPRGKRZSA-N 339.457 1.984 0 1 EDAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2 5783008 LGAYWKOKJKAXDV-MLGOLLRUSA-N 343.445 1.508 0 1 EDAF COC(=O)c1cccc(CCCn2cnc3c2NC=NC[C@@H]3O)c1 13807712 SREMDAXPDXNKPJ-AWEZNQCLSA-N 328.372 1.790 0 1 EDAF CCCC[C@H](C[P@@H](=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819908 BCTDVQUSOMNJNX-VXGBXAGGSA-N 334.397 1.879 0 1 EDAF CCN(C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2)C(C)(C)C 169319482 OTGIGKFJDVKSQR-OIISXLGYSA-N 337.460 1.367 0 1 EDAF O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C/C3=C\CO 1657256 PNYOGGAOQVIZDM-KEUZPKPFSA-N 334.419 1.996 0 1 EDAF biogenic,in-vitro CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1 218055 YUADBQNUTMVZTA-AWEZNQCLSA-N 345.509 1.734 0 1 EDAF COc1ccc(CN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)c(OC)c1 101592115 TVDFWGUKMIRJAD-ZTDDLNEPSA-N 325.408 1.964 0 1 EDAF C[C@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@@H]12 100075894 RMEGAJCBGZGRNA-CZAMWMTLSA-N 326.356 1.364 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2[N+](=O)[O-] 101248690 KBPSBXXEXKZSAG-MQYQWHSLSA-N 334.328 1.430 0 1 EDAF CCc1cc2c(=O)n3cc(C(=O)Nc4nnn[nH]4)ccc3nc2s1 27994366 SLVUHHCRSUTNHU-UHFFFAOYSA-N 341.356 1.237 0 1 EDAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@]2(C)[C@@H]13 2356458014 DNGBQDFHRYFOBU-DLQIXTOASA-N 348.395 1.116 0 1 EDAF O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1Cc1ccc(F)cc1 2356509784 ATWVJXZTMYVASK-ZWKOTPCHSA-N 341.386 1.833 0 1 EDAF CC[C@]1(O)C=C(C(=O)NCc2cnc3ccc(O)cc3c2)COC1=O 26660603 MSNAMIYWTXVTBS-SFHVURJKSA-N 342.351 1.181 0 1 EDAF Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C4OCCO4)C=C[C@@]3(C)O2)cc1 227191294 OZQGQHHXGDWLDC-GTYSZEQSSA-N 341.363 1.571 0 1 EDAF C[C@H](O)CN(C[C@H](O)COc1cccc2ccccc12)C[C@@H](C)O 40609014 MTYUQXAZBSKVAX-UXLLHSPISA-N 333.428 1.643 0 1 EDAF O=P(O)(O)C(Nc1ccc(Br)cc1)P(=O)(O)O 96286213 AXIAQHKDCQVIKV-UHFFFAOYSA-N 346.010 1.500 0 1 EDAF O=C(N[C@@H]1CCNC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1F 142944797 HBDFDUASWNHARO-MRVPVSSYSA-N 344.268 1.986 0 1 EDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C)c1ccco1 618013898 DBSGEJSGKSRYOB-XREXNNHRSA-N 342.399 1.665 0 1 EDAF CN(c1ncccc1CNc1ccnc2[nH]ccc12)S(C)(=O)=O 95595423 UKJRNMSJORFXBN-UHFFFAOYSA-N 331.401 1.966 0 1 EDAF CN(C)CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)COc1ccccc1 299841969 GKXKYWCGPXWMIN-LNLFQRSKSA-N 348.443 1.402 0 1 EDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587204306 PBQYBKUQGAXVLD-GFCCVEGCSA-N 344.375 1.224 0 1 EDAF NC(=O)c1ccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1 586929761 JBDPVQFGIXCDMN-UHFFFAOYSA-N 344.396 1.094 0 1 EDAF Cc1c(Br)cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1C 586885776 DGSWMAFIVKHBKP-NXEZZACHSA-N 329.150 1.421 0 1 EDAF C[C@]1([C@@H]2CC2(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963222653 ZOCRQBWGSNEDSN-VEABSNGSSA-N 336.342 1.038 0 1 EDAF COC(=O)c1ccccc1CCCCc1c(O)nc(O)nc1C(=O)O 1772588668 CPXPMBAIDOOEHC-UHFFFAOYSA-N 346.339 1.938 0 1 EDAF CC(C)Oc1ccccc1N1CCN(C[C@@H]2CC(CO)=NO2)CC1 13743853 XQPJKVCGLUSCMJ-INIZCTEOSA-N 333.432 1.733 0 1 EDAF COC(=O)c1c(F)cccc1CCCn1cnc2c1NC=NC[C@H]2O 13807706 YWAMGNDTYBKHOA-CYBMUJFWSA-N 346.362 1.929 0 1 EDAF Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c1 15955456 ZLUNRDXHDSIHNB-MRXNPFEDSA-N 347.367 1.883 0 1 EDAF biogenic N=C(N)SCCCn1cc(C2=CC(=O)NC2=O)c2ccccc21 27762504 FDZAERNWUZKQMO-UHFFFAOYSA-N 328.397 1.698 0 1 EDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2NC(C)=O 40698459 ZNYKVSKTBZNVOA-JJXSEGSLSA-N 346.383 1.289 0 1 EDAF CC(C)=CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)CO)C[C@@H]1N2C 198277195 IIIIUNUEKKQHPF-UMDHEIRRSA-N 337.416 1.581 0 1 EDAF Cc1ncsc1CN1C[C@@H](OCC(=O)N(C)C)[C@H]2OCCC[C@H]21 96065913 OYXKDMICBACKTM-IOASZLSFSA-N 339.461 1.288 0 1 EDAF O=C1CNC[C@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95794931 QNQAIUGVNQWQIS-SCTDSRPQSA-N 326.371 1.751 0 1 EDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(CC2CCOCC2)C1)N1CCCCO1 299842261 FBZWMIIAQPFHTN-YESZJQIVSA-N 338.448 1.446 0 1 EDAF NCCOCCOCCc1nc2c(F)cnc(Br)c2[nH]1 587246208 LYYNEZGPENOZCT-UHFFFAOYSA-N 347.188 1.394 0 1 EDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1 587257090 YZJJWJXBIXQXAK-MRVPVSSYSA-N 331.376 1.746 0 1 EDAF COC(=O)C[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962916420 DMRMDHWGLXHLTJ-KSSFIOAISA-N 344.342 1.626 0 1 EDAF O=C(OCc1cn(Cc2c(F)cccc2F)nn1)N1CCOCC1 203463129 SQCDIWUIZADWJZ-UHFFFAOYSA-N 338.314 1.573 0 3 EDAF CS(=O)(=O)CCNc1nc(-c2ccncc2)nc2cnccc12 1857571381 JMKUYEUELMQPJK-UHFFFAOYSA-N 329.385 1.543 0 1 EDAF N#CN1CC[C@@H](NS(=O)(=O)N2CCC(c3ccccc3)CC2)C1 1857594088 MJCPNXPIXVSDCM-MRXNPFEDSA-N 334.445 1.256 0 1 EDAF COc1cc(-c2cnn(C)c2)ccc1C(=O)N[C@@H]1CCN(C#N)C1 1857608602 ZJFNEBISFHZYQT-CQSZACIVSA-N 325.372 1.381 0 1 EDAF COc1ccc(CN=c2[nH]c(-c3ccccc3CO)nc(=N)[nH]2)cc1 1857618165 ODQVHGMWWBGODF-UHFFFAOYSA-N 337.383 1.486 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C(N)=O 105526400 KNJVSCVZXDFUKO-XUXIUFHCSA-N 332.356 1.317 0 1 EDAF CCOC(=O)C[C@@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1ccnc1 58599287 DKXNRMMDZDISLG-YADOHIMWSA-N 340.376 1.269 0 1 EDAF Cc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103250661 JJZUAEUBVYIJOO-DSPGLSBSSA-N 347.396 1.080 0 1 EDAF Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n[nH]1 58574695 KSDRDHTWNXOAEK-UHFFFAOYSA-N 330.363 1.498 0 1 EDAF NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)cc2)ccc1=O 64553610 ARPLSDSBWULNBV-UHFFFAOYSA-N 326.761 1.032 0 1 EDAF O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)O[C@@H]1COC(=O)C1 115891714 CFTSLXWQOXJAAN-RXNFCKPNSA-N 333.731 1.928 0 1 EDAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@H]1O)C1CCC1 2356651237 GNOCKBPBSYTELT-OIMNJJJWSA-N 344.333 1.594 0 1 EDAF CC=CC(=O)O[C@H](C=C[C@H](OC(C)=O)[C@H]1CCC(=O)O1)[C@@H](C)O 2356813574 CIDOIJYZSYZLQF-RUZUBIRVSA-N 326.345 1.049 0 1 EDAF NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccccc2)cc1 38928286 FTOOYJLGHAFKNY-UHFFFAOYSA-N 329.381 1.679 0 1 EDAF CCCc1cc(N2CCCNCC2)nc2sc(C(N)=O)c(N)c12 45245294 DYCNTFOXYSCURR-UHFFFAOYSA-N 333.461 1.730 0 1 EDAF C[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)[P@](=O)(O)CC(=O)O 42963459 GLCZFPSMJQJYHO-SGRBOOSSSA-N 341.256 1.246 0 1 EDAF CCc1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(C)C)C2)cs1 82069653 XOXXQPQHKVNUQW-GFCCVEGCSA-N 339.461 1.663 0 1 EDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(=O)O[C@@H]2CN(C)[C@H]3C1)OCO5 85808098 YEISBJOTHHFANE-OHHLFZMTSA-N 329.352 1.481 0 1 EDAF Cc1ccc(C)c(N2CCN(c3ccncc3S(N)(=O)=O)CC2)c1 96932820 GHVYIQQILVQRTA-UHFFFAOYSA-N 346.456 1.672 0 1 EDAF C[C@]12C[C@@H](O)[C@@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O 255213958 GTWIMVZAWGXOJE-XLKLIFQCSA-N 338.444 1.016 0 1 EDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)Cc1ccco1 618014405 XTEKHLGKAKJJKD-RVSPLBMKSA-N 342.399 1.446 0 1 EDAF CN(C)S(=O)(=O)CCc1nc2ccc(Br)nc2[nH]1 586930700 PJIJXTKKQIKXFI-UHFFFAOYSA-N 333.211 1.154 0 1 EDAF Cc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12 1772598447 HTTWLUUBVBNEGS-UHFFFAOYSA-N 347.421 1.630 0 1 EDAF CCOCCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2 13581888 KXEAUEVTGUREDR-CQSZACIVSA-N 330.425 1.375 0 1 EDAF O=C(O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)ccc1Cl 13807617 RDAHCVFNCYBCEH-GFCCVEGCSA-N 334.763 1.965 0 1 EDAF O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cccn4)cc3n2n1 13864089 AUNOZCKVIWDKEK-UHFFFAOYSA-N 330.691 1.108 0 1 EDAF N=c1nc(-c2c(F)cccc2CO)[nH]c(=NCc2ccccc2F)[nH]1 1857543886 BFGZGXJPTCYAIY-UHFFFAOYSA-N 343.337 1.756 0 1 EDAF O=c1[nH]c2ccc(N3CCC[C@H](O)C3)nc2nc1Cc1ccccc1 233003 CBZWTNMTHHITPQ-AWEZNQCLSA-N 336.395 1.870 0 1 EDAF C[C@@H](NC(=O)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=O 1857281 SKDIJEZBZPZEFI-HTQZYQBOSA-N 331.294 1.270 0 1 EDAF COc1ccc2c(c1)=C(c1cccs1)NN=C(c1ccncc1)N=2 103883863 MXEXLAGDSPUKIF-UHFFFAOYSA-N 334.404 1.893 0 3 EDAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)C3CCCC3)[C@@H](O)[C@H]2O)n1 2356293100 CEGXAOPPWUMKIQ-NXNVCVFFSA-N 334.416 1.186 0 1 EDAF CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C[S@](=O)CC(N)=O)C1 101382050 KWTQOCIUBIQPRT-DEOKDLAOSA-N 328.865 1.609 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2ccc(/C=C/N3CCN(C)CC3)nc21 27323444 YUWPTFXDVQLDED-VOTSOKGWSA-N 342.399 1.333 0 1 EDAF CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1CC[C@]13OC(=O)[C@@](C)(CC[C@@H]12)[C@@H]3O 2356740754 IBFNGDCMVFFJMH-QBMBAICESA-N 338.444 1.627 0 1 EDAF CCN(CC)CCOC(=O)c1c(N)c2cccnc2n(CC)c1=O 26379839 XCELFLZGNUMQHA-UHFFFAOYSA-N 332.404 1.497 0 1 EDAF CN1O[C@](C)(CC(=O)N2CCOCC2)N=C1c1cccc(Cl)c1 74373282 NDHYMOBHMUDIHV-MRXNPFEDSA-N 337.807 1.929 0 3 EDAF NC(=O)[C@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1 96272468 MDHXNDICWFLLQE-FGTMMUONSA-N 337.423 1.426 0 1 EDAF C[C@@H](O)C[C@@H]1C[C@@H]2N3COC[C@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21 299822364 IEZFIXTXFGQQGQ-FOLMOGGGSA-N 342.439 1.738 0 1 EDAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cnnc(O)c2[nH]1 587193904 IDSMKTYVEUQIQB-VIFPVBQESA-N 336.396 1.576 0 1 EDAF COC(=O)c1cc(Br)c2[nH]c(CC(=O)N(C)C)nc2c1 587197978 YIKSCIHMBFNAKZ-UHFFFAOYSA-N 340.177 1.743 0 1 EDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586893009 UGRILWKBFZTXCQ-JGVFFNPUSA-N 335.541 1.458 0 1 EDAF NS(=O)(=O)c1cccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c12 586909158 WEUKNSFIZQNBCB-SECBINFHSA-N 345.380 1.791 0 1 EDAF COc1cccc(OCc2cc(C(=O)N3CCNC(=O)CC3)no2)c1 12090959 JGJRPRCESMOMHR-UHFFFAOYSA-N 345.355 1.224 0 1 EDAF CCCC[C@@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)[C@H](C)N(O)C=O 13536962 OFWLYSVIODDFPQ-BFHYXJOUSA-N 343.468 1.648 0 1 EDAF CC[C@@H](C)c1nc2nc(N(C[C@H](C)O)C[C@H](C)O)ccc2nc1O 233138 TYKQMFXRADCCQE-WOPDTQHZSA-N 334.420 1.812 0 1 EDAF Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 3905701 NWQIEGJKQLJRSK-SDSIWUNFSA-N 339.395 1.924 0 1 EDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H](CN[C@@H]2CC[C@H](O)C2)[C@@]2(O)C[N@]12 2356370365 OWYLLOHDZAVQNA-SHVNEWFESA-N 344.455 1.498 0 1 EDAF CC(C)CNC(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1 23159344 VTPHZLWERGJLPM-RCMYXZNBSA-N 329.444 1.663 0 1 EDAF COc1ccc2c(c1)[C@H](NN1CCN(C)CC1)c1cccnc1CO2 26836452 IOJMJPMDYVZIBK-LJQANCHMSA-N 340.427 1.824 0 1 EDAF C[C@@H]1C=CC=C[C@@H]2O[C@@H]3[C@H](O)C[C@@H]4C=C[C@H](C=CC(=O)NC1)[C@@H]2[C@H]34 2356799488 UMVKTYCOYYLLPX-UGKYMBFOSA-N 327.424 1.988 0 1 EDAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](C)C(=O)O)ncc23)ccn1 219761852 PMVFZNHXMXVTDZ-VIFPVBQESA-N 340.343 1.923 0 1 EDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1O 195279373 AKBSQCFRRYJKJD-MHWZDGSBSA-N 327.340 1.278 0 1 EDAF NCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081405 HIKSMNJTVFGZCQ-LLVKDONJSA-N 349.412 1.757 0 1 EDAF COc1ccc([C@]2(O)COc3cc(O)ccc3C2=O)c(O)c1OC 138300156 YHSIJORNBALVJV-QGZVFWFLSA-N 332.308 1.578 0 1 EDAF O=C1CC=C2[C@H]3C[C@H]4N(CC[C@]45c4ccccc4N1[C@@H]25)C/C3=C\CO 254046306 PNYOGGAOQVIZDM-GQFJPTJGSA-N 334.419 1.996 0 3 EDAF CCN(CC)[N+](=O)NOCOC(=O)c1ccccc1OC(C)=O 377845537 GOZXPSBCJBVYAJ-UHFFFAOYSA-N 326.329 1.198 0 1 EDAF CCCS(=O)(=O)N1CCC(c2nc3ccc(C(=N)N)cc3[nH]2)CC1 586953728 YPTOVLSXAPVQON-UHFFFAOYSA-N 349.460 1.766 0 1 EDAF COc1ccc2c(c1OC)[C@@H](c1cc3n(n1)CCNC3)N(C)[C@@H](C)C2 962618795 CFOUFTGXIZODHI-KPZWWZAWSA-N 342.443 1.969 0 1 EDAF Cc1c(F)ccc2c1[C@@](CS(N)(=O)=O)(C(F)(F)F)NCC2 962374591 LHIRHLKCLKVKDJ-NSHDSACASA-N 326.315 1.326 0 1 EDAF CCOC(=O)c1[nH]c(O)nc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962901622 REGYSKOZHRVVHI-GXSJLCMTSA-N 349.318 1.119 0 1 EDAF CC(C)(C)[C@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21 198396454 TVCYLBQVKJBKGA-GVXVVHGQSA-N 341.415 1.459 0 1 EDAF CN1C=CN(CCCN(C)S(=O)(=O)C(F)(F)F)C1=CN=O 1857562215 SISBPDWWNIESSS-UHFFFAOYSA-N 328.316 1.442 0 1 EDAF O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H]1CCCO1 12079734 MPFGZRZYFNXGKP-UKRRQHHQSA-N 325.368 1.742 0 1 EDAF Cn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)nc3c2)cn1 1857549335 NEVLACXPVWNAEX-CYBMUJFWSA-N 335.371 1.249 0 1 EDAF CSC1=Nc2c(c(C)c(C)n2CCCC(=O)O)C2=NC(=O)CN12 103006381 SGSTUTAHLHYDPT-UHFFFAOYSA-N 334.401 1.923 0 1 EDAF Cn1cc(C(N)=O)c2c1-c1nc(NCc3ccccn3)ncc1CC2 64527908 JSLLPPFWLQWPKD-UHFFFAOYSA-N 334.383 1.687 0 1 EDAF COc1ccc(C(=O)O)c2c1C[C@@](C)([C@@H]1CC[C@](C)(O)[C@@H](O)C1)O2 27558241 UZFNIGMSWUTAOE-CDIQBZRPSA-N 336.384 1.999 0 1 EDAF COC(=O)c1cc(C=CN2CCC[C@H]2C(=O)OC)cc(C(=O)OC)n1 2356581410 VSCYQUYVNMWCJZ-AWEZNQCLSA-N 348.355 1.263 0 1 EDAF C[C@@H]1CCCN1C[C@H](O)CNS(=O)(=O)c1cccc2ccccc12 28891831 RJSKDSHKOCMDIP-GDBMZVCRSA-N 348.468 1.963 0 1 EDAF Cn1c([C@@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 149647480 YFSHCUFOGWJTAO-LLVKDONJSA-N 347.346 1.059 0 1 EDAF COc1cc2c(cc1OC[C@H](O)CNC(C)(C)C)CO[C@@H](C)C2=O 96908404 VHBBBRJRZJTMJW-WCQYABFASA-N 337.416 1.924 0 1 EDAF c1c[n+]2ccc1NCCCCCNc1cc[n+](cc1)CCOCC2 299830297 YDBIVMAHGAOUIE-UHFFFAOYSA-P 328.460 1.986 0 1 EDAF CC(=O)N1[C@H]2CCN(C(=O)c3cccc(F)c3)C[C@@H]2C[C@@H]1CN(C)C 299841897 BEUUNQOEUDHZQI-JQHSSLGASA-N 347.434 1.839 0 1 EDAF COc1c(F)ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1N 587132555 DDLQZPDSSKKJMI-UHFFFAOYSA-N 336.348 1.607 0 1 EDAF NS(=O)(=O)c1cccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c12 586905769 BGWBSSXVHPLHEE-XYOKQWHBSA-N 341.348 1.879 0 1 EDAF COc1cc2c3c(c1)OC1(CCC4(CC1)NC(=O)NC4=O)[C@@H](C2)C3=O 587438117 CLTDSOLFCLESBX-NVWNAPEYSA-N 342.351 1.334 0 1 EDAF O=C(N[C@@H](Cc1nc2cnccc2[nH]1)C(=O)O)OCc1ccccc1 587203778 UFJGAIOFWKDSKM-ZDUSSCGKSA-N 340.339 1.880 0 1 EDAF COC(=O)[C@@H]1CCc2sccc2[C@@]12c1c(cnn1C)CCN2C 963954419 JTXOPFQPHSRBAW-GUYCJALGSA-N 331.441 1.949 0 1 EDAF COc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1 13763560 KDVFGQRTDBJTGS-UHFFFAOYSA-N 346.364 1.853 0 1 EDAF CC(=O)Oc1ccc(-n2c(O)c3c(c2O)[C@@]2(CO)C=C[C@@H]3O2)cc1 169690185 ZBGUMDYNSUSBNP-SJCJKPOMSA-N 329.308 1.643 0 1 EDAF CCOC(=O)[C@@H]1C(COC(=O)/C=C/c2ccco2)=NC(=O)N[C@H]1C 169691964 UMUJWZKQOJLGDI-KKPYEMJRSA-N 334.328 1.568 0 1 EDAF N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54 1857549035 XHGQHKSZUGARHU-VJTNSULXSA-N 349.434 1.030 0 1 EDAF CCOC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 233518 DXZSECSGNSEJQW-YVEFUNNKSA-N 329.356 1.074 0 1 EDAF CO[C@@]12C[C@H]3C(=O)[C@@](C)(C1)O[C@@H](O2)[C@@H]3COC(=O)c1ccccc1 2356338666 BCPSDKWCITVQOP-MYWGYQQTSA-N 332.352 1.927 0 1 EDAF COc1cc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)ccn1 64540449 CMZBOXXWEBRAOY-UHFFFAOYSA-N 326.360 1.729 0 1 EDAF O=C(Nc1ccc([C@@H](O)c2ccccc2)cc1)[C@H]1C[C@H](O)[C@@H](CO)O1 61927854 KHLJMAMRZGGQHD-MLHJIOFPSA-N 343.379 1.218 0 3 EDAF CC(=O)NC[C@@H]1CS[C@@H]([C@@H]2COC(c3ccccc3O)=N2)N1C 2356564759 BPJOIYDCSWLARY-FFSVYQOJSA-N 335.429 1.047 0 1 EDAF CC(=O)O[C@H](C)[C@]1(C)COC(=O)C[C@]23CC(=O)O[C@]2(C)CC[C@]13O 2356678668 OPHFJACTFYATET-LTDQNJCQSA-N 340.372 1.108 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C=CC=CCCC[C@H](C)O 2356715702 PATFNFIUOVGRBQ-ZJIFWQFVSA-N 330.421 1.076 0 1 EDAF COCCN(C)CCCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O 27563954 BEDWVXBCUDAELZ-HXUWFJFHSA-N 344.455 1.988 0 1 EDAF COC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@H](O)[C@@H]21 2356857815 SMXLQFFZIGGYHT-SNHDTGOKSA-N 338.444 1.961 0 1 EDAF O=C(O)c1cn(C2CC2)c2nc3c(cc2c1=O)OC[C@@H]1CCCN31 36472063 WYRZRPZFBBNWNA-JTQLQIEISA-N 327.340 1.791 0 1 EDAF CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@@H](CC)N2 82208209 WODBXOJUECXLEP-GFCCVEGCSA-N 343.387 1.271 0 1 EDAF O=C1NN=C(c2ccc3c(c2)OCO3)N[C@H]1Cc1c[nH]c2ccccc12 84688328 YIEIDZUPHIJKQC-HNNXBMFYSA-N 348.362 1.889 0 1 EDAF CCC(=O)N1CCc2[nH]cnc2C12CCN(C1CCOCC1)CC2 91620693 FOVFUEVOASNCNP-UHFFFAOYSA-N 332.448 1.675 0 1 EDAF COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3ccccc3OC[C@@H]1O2 238773795 LHODSVNVYKDYSJ-KBXCAEBGSA-N 328.320 1.933 0 1 EDAF Cn1cc(CN2C[C@H]3CCCO[C@@H]3[C@H](NC(=O)CC3CC3)C2)cn1 299842006 IDDSEEZNJSGDJE-NUJGCVRESA-N 332.448 1.316 0 1 EDAF CC[C@H](C(=O)N1CCN(c2cccc(C)c2)CC1)N1C(=O)CCC1=O 473130084 JHDVMLNRRTZGMT-MRXNPFEDSA-N 343.427 1.571 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3c(C)cnc(Cl)c3[nH]2)CC1 586955488 ZBKCXZIKDCSBEV-UHFFFAOYSA-N 343.840 1.563 0 1 EDAF CC(=O)c1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586940256 YEMKJYWAQUNVRB-VIFPVBQESA-N 347.400 1.539 0 1 EDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(O)cc2[nH]1 586957951 GEWSZFRSUUDWSQ-OAHLLOKOSA-N 333.369 1.737 0 1 EDAF O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O 147108418 QCMLCNXMSHSKMM-SFHVURJKSA-N 346.333 1.749 0 1 EDAF CCOC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3 5905584 RPEILDMSBKWTGO-YYAJDYIMSA-N 327.380 1.574 0 1 EDAF CCNC(=O)NC[C@@H]1COCc2nc3cc(C(=O)OC)ccc3n21 2356393174 BZAOEMWIXPRZHQ-LLVKDONJSA-N 332.360 1.213 0 1 EDAF Cc1ccccc1[C@H]1C2=C(O)OCC2=Nc2c1c(=O)n(C)c(=O)n2C 103706824 WYKIADZSLYRJCT-LBPRGKRZSA-N 339.351 1.410 0 1 EDAF COCCNC(=O)Nc1ncc(-c2cccc(OC)c2)n1CCOC 21094433 SRJBNVNLYBKSOA-UHFFFAOYSA-N 348.403 1.973 0 1 EDAF O=c1c(-c2ccc(O)cc2)coc2c(C[C@H](O)CO)c(O)ccc12 64303495 GWIZEHCUZJGXOE-LBPRGKRZSA-N 328.320 1.767 0 1 EDAF CCOC(=O)Cc1cc(O)n2nc(NCc3ccc(F)cc3)nc2n1 21178347 SUWAAVKJBDXHHK-UHFFFAOYSA-N 345.334 1.687 0 1 EDAF O=C(NCN1CCN(c2ccc(Cl)cc2)CC1)c1cnccn1 28572403 FOBNQUCVQRUJCX-UHFFFAOYSA-N 331.807 1.640 0 1 EDAF C[C@H]1CC[C@@H]2[C@H](C)C[C@@H]3[C@@H]4C(C)(C)O[C@@]5(O)C(=O)[C@@]4(C)C(=O)[C@]32[C@]15O 2356776886 XZRYJRLGKRDBFM-UALUOHAKSA-N 348.439 1.691 0 1 EDAF CC(=O)C[C@@H]1C[C@@H]2N[C@@H](C[C@@]23C(=O)N(C)c2ccccc23)[C@@H]1CO 34753939 OBKLTAKGMJSCGE-PYEWSWHRSA-N 328.412 1.239 0 1 EDAF NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1 73259093 DSFBIWXVQUICPJ-UHFFFAOYSA-N 342.407 1.539 0 1 EDAF CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCNCC2)C1 20463212 IDBBZDPUXCAXKP-GJZGRUSLSA-N 339.480 1.267 0 1 EDAF biogenic O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(F)cc3[nH]2)[nH]1 84690070 OZYPJCFRMNJWPZ-UHFFFAOYSA-N 329.335 1.213 0 1 EDAF Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1 299863820 LPNPZTHMHNYJHJ-UHFFFAOYSA-N 339.442 1.907 0 1 EDAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 586939666 QUFXWWRPJLMQDT-VIFPVBQESA-N 346.416 1.679 0 1 EDAF COc1ccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587555101 NVMRBSNXNCUMOR-UHFFFAOYSA-N 326.312 1.626 0 1 EDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccnc(O)c2[nH]1 586951697 VHBLJAMUUHTCIQ-UHFFFAOYSA-N 325.375 1.467 0 1 EDAF CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]2O[C@@H]1CCCCO1 100034720 RBMFKHVXPPMSDD-PPHWHCQRSA-N 344.404 1.313 0 1 EDAF O=C1NC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 18252199 ASZIFAJFLZLKOH-IYBDPMFKSA-N 335.363 1.518 0 1 EDAF CC(=O)N[C@@H]1C(=O)Nc2ccccc2S(=O)(=O)[C@@H]1c1ccccc1 85027 XTDCCIMOTNQXOI-JKSUJKDBSA-N 344.392 1.658 0 1 EDAF Nc1ncnc2c1ncn2CCOC[P@@](=O)(O)Oc1ccccc1 1533559 WHDKEPFBVFFGRF-UHFFFAOYSA-N 349.287 1.647 0 1 EDAF Cc1ccc(Cc2n[nH]c(=O)n2N2C(=O)c3ccccc3C2=O)cc1 1650729 LFIOOYWWRHBVOV-UHFFFAOYSA-N 334.335 1.403 0 1 EDAF CCOC(=O)[C@@H](C)c1nc2cc(N3CCOCC3)c(F)cc2[nH]c1=O 3588554 QIDLEPHVYXVBGA-JTQLQIEISA-N 349.362 1.565 0 1 EDAF COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccccc1F 6576930 GXGFXPWIXGOCLF-WSMBLCCSSA-N 338.331 1.212 0 1 EDAF CCOC(=O)C[C@H]1NN=C2N(CCN2c2cccc(Cl)c2)C1=O 28869694 INYGCFBHLBTQAG-GFCCVEGCSA-N 336.779 1.185 0 1 EDAF CN1CCN(CCCNC(=O)N2CCN(c3ccccc3)CC2)CC1 26165776 CEHBRCVWZZRNCZ-UHFFFAOYSA-N 345.491 1.156 0 1 EDAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1 2356727419 GPPIZUFSSKIWQN-YLFCFFPRSA-N 343.383 1.490 0 1 EDAF CN(CCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)CC(=O)O 26025812 OENBXXRFTBBJKB-HBZGRHIISA-N 326.393 1.304 0 1 EDAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1ccccc1F 61926569 GQIYMZXPIGUQMC-HBNTYKKESA-N 339.348 1.113 0 3 EDAF CCN(CC)C[C@](C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1 72108749 ZMTPAAHDZUSVGP-DJJJIMSYSA-N 335.444 1.964 0 1 EDAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccccc2)N1 95582876 LOXPKCHBXIHUPY-ZJUUUORDSA-N 343.324 1.486 0 1 EDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cnc2nc(O)nc(O)c2c1 587554516 KJRQHZBWEAXIBS-QMMMGPOBSA-N 348.359 1.461 0 1 EDAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587784210 FNWGKGAQEBZESI-ZJUUUORDSA-N 326.312 1.708 0 1 EDAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(N)ncc3[nH]2)cc1 586941487 UHTWNOGCYAXYNF-VOTSOKGWSA-N 343.412 1.939 0 1 EDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccnc2)([C@H]2CCNC2)N1 962923683 RSPPHUMGDBBPCL-QOKNQOGYSA-N 341.386 1.673 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)[C@H]2C=C[C@H]1C[C@H]2C(=O)O 962930812 ZBXXHINRCBZMLG-YGTYGHESSA-N 326.396 1.636 0 1 EDAF CCCc1nn(C)c2c1N[C@@]1(NC2=O)C(=O)N(CC)c2ccccc21 1772604270 OHRFRZQMDQQKBU-SFHVURJKSA-N 339.399 1.747 0 1 EDAF CN1C=CN(COCCN(C)S(=O)(=O)C(F)(F)F)/C1=C/N=O 209140009 WBQBQSGJZNFXEB-VQHVLOKHSA-N 344.315 1.026 0 1 EDAF Cc1ccc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)cn1 1857548918 WIKMWJIIHYPHPJ-MRXNPFEDSA-N 346.394 1.990 0 1 EDAF CC1CCN(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CC1 1857558856 UIIQTLVVLROORQ-UHFFFAOYSA-N 326.466 1.305 0 1 EDAF COCC(=O)N[C@@H](C)c1onc(-c2ccc(OC)cc2)c1C(=O)O 2356401081 SISBMKXPDPGDIZ-VIFPVBQESA-N 334.328 1.872 0 1 EDAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCCO)cc1 4041324 XTZSTTYHNWGFLF-NVXWUHKLSA-N 343.383 1.546 0 1 EDAF CCn1c(=O)cc(OCC(=O)NC[C@@H]2CCCO2)c2ccccc21 4103791 USMJAIGTJVUKOU-ZDUSSCGKSA-N 330.384 1.695 0 3 EDAF C[C@@H]1CN(C)C(=O)c2c(O)c(C(=O)NCc3ccc(F)cc3)nn21 29129279 YBSJUADRBZFKJP-SECBINFHSA-N 332.335 1.304 0 1 EDAF CCN(CC)CCNc1n[n+]([O-])c2ccc(C(C)(C)C)cc2[n+]1[O-] 101106457 AQIBRQLMFAEFJR-UHFFFAOYSA-N 333.436 1.553 0 1 EDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@@H]1O)Nc1ccccc1 2356307119 YCKIIRYDZWCNHJ-JYJNAYRXSA-N 347.440 1.788 0 1 EDAF CCN(CC)C(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356645272 KOFBDQLRCXZVJT-CVEARBPZSA-N 335.423 1.946 0 1 EDAF COc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC)[C@H]2O 14436117 SWCSSABAWPGWAQ-JJRVBVJISA-N 334.324 1.994 0 1 EDAF biogenic CC(C)(SCc1nc2ccc(S(N)(=O)=O)cc2[nH]1)C(=O)O 586959858 ROBAPWDHRGOIMI-UHFFFAOYSA-N 329.403 1.307 0 1 EDAF CC[C@H](Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O 13759709 AVCVWHRIQBAKSV-NSHDSACASA-N 328.401 1.754 0 1 EDAF CN1C(=O)C2=N[C@H](CC3CCCC3)N[C@H]2N2CC3(CCCC3)N=C12 169715260 OPGNXININXZKTG-ZFWWWQNUSA-N 329.448 1.720 0 1 EDAF CCOC(=O)Cc1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 233406 XIBFCWQUVNEVTB-GHMZBOCLSA-N 346.387 1.037 0 1 EDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356331844 RZKWUOOSGIFSGP-SEBNEYGDSA-N 325.405 1.270 0 1 EDAF O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NC(=O)NCc1ccco1 4870021 PTMQSPMAUCWKPK-YNEHKIRRSA-N 334.372 1.975 0 1 EDAF CCCCC/C=C\c1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 28759891 OVNXEYILUHHSDF-TWAAFDNTSA-N 347.419 1.643 0 1 EDAF O=C(NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)C1CCCC1 2356593634 RMFBUBMUUWOYRL-ILXRZTDVSA-N 346.418 1.589 0 1 EDAF Cn1ccnc1[C@H]1Nc2cccc3c(=O)[nH]nc(c23)[C@H]1c1nccn1C 118617417 OVSNPTZKZPHLSC-HIFRSBDPSA-N 347.382 1.689 0 1 EDAF COC1=CC[C@]23CCN[C@@]24C[C@@H](O[C@]14O)c1ccc(OC)c(O)c13 2356784255 NWAWKRPVKNKDPT-GQAVTEOGSA-N 331.368 1.468 0 1 EDAF CC1=C(C(=O)NC2CC2)NC(=O)[C@H]1Cc1ccc(C(F)(F)F)nc1 1911582095 DGMBEEKYHNPMIG-NSHDSACASA-N 339.317 1.942 0 1 EDAF COC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCCCC2)on1 20462784 SIMZMAKEUKYKKL-GJZGRUSLSA-N 335.448 1.992 0 1 EDAF biogenic O=C([C@H]1O[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2)N1CCCCC1 95561844 BKJXHTXGHDYMGI-JYJNAYRXSA-N 330.384 1.151 0 1 EDAF CC(=O)c1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 95598078 ZFGJOSGQTRSQDZ-JXMROGBWSA-N 337.379 1.949 0 1 EDAF COC(=O)CCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587429668 AHWBMVGEQSWCPH-ACJLOTCBSA-N 342.351 1.944 0 1 EDAF CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2OC)cc1N 5034652 PKXCNXYVQNXMJX-UHFFFAOYSA-N 325.390 1.737 0 3 EDAF COC(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724969 LNNKTHYJKALBJF-OLZOCXBDSA-N 329.356 1.666 0 1 EDAF C[C@H]1CN(C#N)C[C@@H]1NC(=O)c1ccc(N2CCOCC2)c(Cl)c1 1857541546 ZJANARNFUVQZLC-WFASDCNBSA-N 348.834 1.708 0 1 EDAF COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC)cc1)C2 4238198 IYSWPIXUPZYNHM-UHFFFAOYSA-N 347.415 1.798 0 1 EDAF Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C4OCCO4)C=C[C@]3(C)O2)cc1 101800377 OZQGQHHXGDWLDC-WXRFYESLSA-N 341.363 1.571 0 1 EDAF O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCc1ccncc1 100009866 QSZFXNZPZGERLX-VGWMRTNUSA-N 332.425 1.767 0 1 EDAF Cc1c(C(N)=O)sc2ncnc(Nc3cccnc3OCCO)c12 118824561 AFFPFXKPRBDCMJ-UHFFFAOYSA-N 345.384 1.608 0 1 EDAF O[C@@H]1CC(CNCc2ccccn2)(COc2cccnc2)C[C@H]1O 2356518549 UYIFLKZZNMUTOM-IAGOWNOFSA-N 329.400 1.147 0 1 EDAF CC1(C)[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 27423237 LTKJYAIGZNODLF-LBPRGKRZSA-N 346.362 1.495 0 1 EDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccc(F)cc1 73142055 WBFXCYPCNXSRCN-MRXNPFEDSA-N 336.388 1.985 0 1 EDAF Cc1cc(=O)oc2cc(NC(=O)c3cc(=O)c(O)cn3C)ccc12 49554603 WOMXNESRTQSMDY-UHFFFAOYSA-N 326.308 1.758 0 1 EDAF COc1c2c(cc3c1[C@H](O)N1CC[C@@]34C=C[C@H](OC)C[C@@H]14)OCO2 14677510 QCBISXLFMLFSEN-WOQKAQTCSA-N 331.368 1.715 0 1 EDAF biogenic O=C1c2cc(CO)cc3cnn(c23)CCN1[C@H]1CN2CCC1CC2 221232528 CSONPSGXWWHUTD-INIZCTEOSA-N 326.400 1.079 0 1 EDAF CNC(=O)C[S@](=O)C[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1 253638675 NUWWATJCPPEDJK-LIEFOEBCSA-N 342.892 1.870 0 1 EDAF C[C@@]12C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]3[C@@H]1C(=O)n1ccnc1)O2 621434320 NUNNOGRMEJNFPN-SMOSDQRPSA-N 349.390 1.896 0 1 EDAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 586915632 GFIBPBRORNWFCR-DYZYQPBXSA-N 340.339 1.981 0 1 EDAF Cc1c(Br)cnc2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc12 587970987 QBSDHJGHAPYHDD-BQBZGAKWSA-N 340.133 1.528 0 1 EDAF C[C@H](c1nc2ccc(S(N)(=O)=O)cc2[nH]1)n1cc(Cl)cn1 587082763 VFOCAZASKQVEIU-SSDOTTSWSA-N 325.781 1.670 0 1 EDAF COC(=O)[C@H](OC)[C@@]1(C)NCCc2cnc3c(OC)cccc3c21 963056153 LCZXLBQRFNAWDF-WMZOPIPTSA-N 330.384 1.792 0 1 EDAF C/C=C(\C)CN1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1 11771940 JBKBIWWQRXERPC-GCKRAFPUSA-N 330.476 1.605 0 1 EDAF C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccccc1 13804073 ZZZJHJALRUCFRF-IAQYHMDHSA-N 344.333 1.673 0 1 EDAF CS(=O)(=O)c1cccc(OCc2cn(C/C(F)=C/CN)nn2)c1 1857544551 LXLNGLDFSXCIBP-WZUFQYTHSA-N 340.380 1.073 0 1 EDAF C[C@@H](Oc1ccccc1Cl)c1nc(N2CCN(C)CC2)[nH]c(=N)n1 1857550128 CSWAXADHPUYFGC-LLVKDONJSA-N 348.838 1.829 0 1 EDAF Cc1cc(O)nc(-n2ncc(C(=O)NCCC(F)(F)F)c2C)n1 1857592656 SQCXWYKNQKYKGS-UHFFFAOYSA-N 329.282 1.667 0 1 EDAF CCCN(CCOC)c1ccc2[nH]c(=O)c(CC(=O)OCC)nc2n1 2497883 STFBSEVQFZIPNS-UHFFFAOYSA-N 348.403 1.287 0 1 EDAF CSc1nc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)CC3 103958584 XEPILNOUAKDUOM-UHFFFAOYSA-N 327.413 1.698 0 3 EDAF CS(=O)(=O)c1ccc(C[C@@]2(O)c3ccccc3C3=NCCN32)cc1 28954087 KKPPVELIMIRLHO-GOSISDBHSA-N 342.420 1.554 0 1 EDAF Cn1c(-c2cc3n(n2)CCCN(CC(=O)O)C3)nc2ccccc21 65530970 UFYKEDTYPQAABY-UHFFFAOYSA-N 325.372 1.727 0 1 EDAF COc1ccc2c(c1)N[C@@H]1[C@@H]3[C@@H](O)OC=C4CN5CC[C@]21[C@H]5C[C@H]43 2356666508 ARKBYYUZXATQAF-ZUCMWZFZSA-N 326.396 1.684 0 1 EDAF CC(C)NC(=O)c1nnc2n1CCN(C(=O)c1ccccc1Cl)C2 74376009 BUMORLFFFVPRQF-UHFFFAOYSA-N 347.806 1.726 0 3 EDAF O=C(NCCn1ccc(=O)c(O)c1)c1cc2ccccc2oc1=O 1911585135 LFXZFRRJMOWNMJ-UHFFFAOYSA-N 326.308 1.090 0 1 EDAF O=C1N[C@H]2Cc3nc4ccccc4c(=O)n3CC2=Nc2ccccc21 238787967 FYFVFGNTMCARCV-HNNXBMFYSA-N 330.347 1.837 0 1 EDAF CC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2 145611420 DSRVSVZSWXAEBP-SNVBAGLBSA-N 329.404 1.224 0 1 EDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C[C@H]1CCOC1 140579871 BIBARAHAJHIKNI-SNVBAGLBSA-N 326.360 1.109 0 1 EDAF O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1F 96929084 FYRFEIGHCFJXSW-JTQLQIEISA-N 328.390 1.687 0 1 EDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C)c1ccco1 618013897 DBSGEJSGKSRYOB-NEULZYRMSA-N 342.399 1.665 0 1 EDAF N=c1nc(-c2ccccn2)[nH]n1-c1ncnc2cc(F)c(F)cc12 653792847 AYLKOCPUGNHJMY-UHFFFAOYSA-N 325.282 1.963 0 1 EDAF NS(=O)(=O)c1cccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c12 586878758 HFVCEUPYLDXWBD-CMDGGOBGSA-N 343.364 1.975 0 1 EDAF CCOC(=O)c1[nH]c(O)nc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587396382 KAHSQDWGBORVGO-NSHDSACASA-N 331.328 1.889 0 1 EDAF Nc1cc(C(=O)O)cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587251908 QRDKEUOYDQQYCP-UHFFFAOYSA-N 332.341 1.158 0 1 EDAF O=C(c1ccccc1)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1 586894010 XJCBWXYOHBAVFT-GJZGRUSLSA-N 326.308 1.273 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3cc(Cl)ncc3[nH]2)CC1 586955069 SPUJITVUABNXHV-UHFFFAOYSA-N 329.813 1.255 0 1 EDAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587828518 OBNIIONWYLKGNP-BOUWURILSA-N 348.212 1.266 0 1 EDAF Cc1ncc(C(=O)N(C)[C@H]2CCCNC2)c(NCc2ccco2)n1 1772626709 UUCKKQCGGNDGNA-ZDUSSCGKSA-N 329.404 1.814 0 1 EDAF COC(=O)[C@H]1[C@H](c2ccccc2F)[C@@H](C(=O)OC)C(=O)C[C@]1(C)O 12384344 GXGFXPWIXGOCLF-OEUWWYETSA-N 338.331 1.212 0 1 EDAF CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2c1=O 13472998 VSVVXIKFQPMIDY-VMPITWQZSA-N 340.339 1.588 0 1 EDAF O=C(O)[C@H]1C[C@@H]2C[C@@H](c3ccc(-c4nn[nH]n4)cc3)CC[C@@H]2CN1 169301069 SXLQOFYKBAOYAZ-LJISPDSOSA-N 327.388 1.813 0 1 EDAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)c1 169302817 LFKLJNAVPQIGNE-HOTGVXAUSA-N 331.416 1.054 0 3 EDAF C[C@]1(C(=O)NCCOCCO)CON=C1c1cccc(Cl)c1 2470331 CYZPQLRWLGNIBP-HNNXBMFYSA-N 326.780 1.206 0 1 EDAF CCN1c2ncccc2C(=O)Nc2c(C)cc(N(C)CCO)nc21 6385187 PKTDOGBMTZCKJY-UHFFFAOYSA-N 327.388 1.937 0 1 EDAF CS(=O)(=O)Nc1cc([C@@H](O)CNCc2ccccc2)ccc1O 26828410 KXEHRNNYTAIYMN-INIZCTEOSA-N 336.413 1.587 0 1 EDAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@H](O)O[C@@H](C)C3 2356793710 HMEVTIABBNMIHI-XABCROFNSA-N 336.296 1.246 0 1 EDAF O=C(NCCc1ccccc1)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1 73224241 RNOQMFLTYWESRB-IYBDPMFKSA-N 337.427 1.105 0 1 EDAF CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1 33361842 MISSZRUEMONWEU-UHFFFAOYSA-N 327.432 1.954 0 1 EDAF C[C@H]1CN(c2nc(N3CCOCC3)c3cccnc3n2)C[C@@H](C)O1 49000027 XWORCXQNZPEZST-BETUJISGSA-N 329.404 1.475 0 1 EDAF CCOCCOCCOCCN1CCC(C2CCNCC2)CC1 40973084 RMJJKTIFTWYYFG-UHFFFAOYSA-N 328.497 1.768 0 1 EDAF CC[C@H](C)NC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 251676080 CTBJKLHUVGLGRD-MHWBKYELSA-N 346.452 1.945 0 1 EDAF CN(C)C(=O)COC[C@@]12COC[C@@H]1CN(CCc1ccccc1)C2 299842741 WSGJIXGBLFVVQU-PKOBYXMFSA-N 332.444 1.282 0 1 EDAF NC(=O)NCCC[C@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587258895 GKMJQDHZVUUTQY-LURJTMIESA-N 345.176 1.308 0 1 EDAF O=C1CSC[C@@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)N1 587042544 LRRJWFDAVKAWNR-AWEZNQCLSA-N 332.429 1.299 0 1 EDAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccn1 13131551 NDACCRWXRFMMPB-VWUVDNNOSA-N 326.356 1.010 0 1 EDAF O=C(CCCCO)CCCCCCCCC1=N[C@H](CO)[C@H](O)[C@@H]1O 13379957 PRALTWWUFVAKLH-KURKYZTESA-N 343.464 1.376 0 1 EDAF biogenic CCOC(=O)[C@H]1C(=O)NC(N)=N[C@@H]1c1ccc(Br)cc1 169353605 IROPGFSQIKLLJG-NXEZZACHSA-N 340.177 1.114 0 1 EDAF COc1cc(CN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc(OC)c1 169291693 QUMVESOWCHBEEV-YWGMPXTDSA-N 325.408 1.964 0 1 EDAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NC3CCC3)C[C@H](O)[C@H]2CO)n1 2356286998 BNVWCKYTTPOFFW-NXOAAHMSSA-N 333.476 1.817 0 1 EDAF COCC(=O)N1CC[C@](C)(O)[C@H](NC(=O)C2CC2)[C@H]1c1ccccc1 2356289152 QSENYFPILCRJHK-LMMKCTJWSA-N 346.427 1.252 0 1 EDAF CCN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccc(OC)cc1 6803703 CVYTUINKLWZYQZ-CHWSQXEVSA-N 326.443 1.790 0 1 EDAF C[C@@H](CCCCN)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(N)=O 28654866 MSXPLDLPPIMCMA-SJCJKPOMSA-N 342.443 1.672 0 1 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@@H](O)[C@@H](C=Cc3ccccc3)O2)O1 2356523181 JKIRIPQYXPLBKK-OGJJZOIMSA-N 330.380 1.841 0 1 EDAF NCCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O 26734221 UMYFZKLEAHNEQZ-UHFFFAOYSA-N 326.400 1.644 0 1 EDAF CO[C@@H]1CO[C@@H]2[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)CO[C@@H]12 2356850453 PQDNAWDXMHGKAS-LPWJVIDDSA-N 331.290 1.616 0 1 EDAF O=C([C@H]1CCc2ccccc2O1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1 23158546 HCWHQMZLSYDUFM-WMLDXEAASA-N 339.395 1.870 0 1 EDAF Nc1nc(CCCc2cn(CC(=O)Nc3ccccc3)nn2)c[nH]1 64528205 NOMXXRZBFWMGDB-UHFFFAOYSA-N 325.376 1.397 0 1 EDAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)NC2=O)cc1 45348634 VXVMVHMNBGKDKT-UHFFFAOYSA-N 345.351 1.796 0 1 EDAF CNC(=N)NC[C@]1(C)[C@@H]2CC[C@H]3CCC[C@H]4[C@H](O)C(C(=O)O)=C(C2)[C@@]341 85549024 LQYKVMISRDUQMK-JCVZNHFESA-N 347.459 1.709 0 1 EDAF biogenic,in-vitro CNCC[C@@]1(CNC(=N)NC)[C@@H]2CC[C@@H](C)[C@]13CCC(C(=O)O)=C3C2 85549061 OYBFCXHYUVAVBA-YJZQOORCSA-N 348.491 1.937 0 1 EDAF biogenic,in-vitro CC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N(C)C[C@H]1C 95664434 HHVFJAJTLMNRMJ-MLGOLLRUSA-N 333.432 1.700 0 1 EDAF NC(=O)Nc1sc(-c2ccccc2OC2CNC2)cc1C(N)=O 96932960 JATLYEOSXJJASN-UHFFFAOYSA-N 332.385 1.355 0 1 EDAF CCOC(=O)CO[C@H]1CCN(C(C)=O)CC(=O)N(C)c2ccccc21 299867539 QFYXUPNUEZQWPD-INIZCTEOSA-N 348.399 1.522 0 1 EDAF CC(C)(C)NC(=O)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O 653757380 MWJFDKTZPYAIOM-UHFFFAOYSA-N 335.320 1.156 0 1 EDAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CC1)NC(=O)NC3=O)O2 587398026 AASIWJVZKFSNRZ-UHFFFAOYSA-N 329.356 1.433 0 1 EDAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2ncnc(N)c2[nH]1 587038820 MNXFULUQXLXEBC-UHFFFAOYSA-N 334.365 1.801 0 1 EDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](O)[C@H](O)CO)N1 587834810 SZJSGVGQOWTYBY-ARFBSJSSSA-N 348.212 1.052 0 1 EDAF O=C(O)C[C@@H](O)Cc1nc2c(Cl)c(Br)cnc2[nH]1 586886546 BDCCGQXYFQUUQM-BYPYZUCNSA-N 334.557 1.752 0 1 EDAF COc1cc2c(cc1OC)[C@H](c1cn3c(n1)CNCC3)N(C)[C@H](C)C2 962569913 HEEHVGLIEUOHMZ-CWTRNNRKSA-N 342.443 1.969 0 1 EDAF Cc1nsc(N)c1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963468927 JCAOOTWDCMBRRY-MGPLVRAMSA-N 333.413 1.910 0 1 EDAF COC(=O)CSC[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036523 TXFQOHLHXAEERL-DIFFPNOSSA-N 334.441 1.861 0 1 EDAF CCOC(=O)[C@H]1CN(C(C)C)C(=O)[C@]12NCCc1ccc(F)c(C)c12 962373665 IQPXHGYWRITOEH-KUHUBIRLSA-N 348.418 1.905 0 1 EDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2CCO 169294582 ZRAGLNJSRSYZFF-YHUYYLMFSA-N 333.384 1.230 0 1 EDAF CN1C(=O)C2=N[C@@H](CC3CCCC3)N[C@@H]2N2CC3(CCCC3)N=C12 169715263 OPGNXININXZKTG-UKRRQHHQSA-N 329.448 1.720 0 1 EDAF CN(C)C(=O)C(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857583866 XXSWNVBGGCJPQR-UHFFFAOYSA-N 336.399 1.787 0 1 EDAF CCCn1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21 22939285 OMWKJSUWDWFWDI-UHFFFAOYSA-N 345.447 1.018 0 1 EDAF CC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)NC(=O)N[C@]1(O)C(F)(F)F 4101435 AOKAHANRACBORW-JBLDHEPKSA-N 338.232 1.775 0 1 EDAF CC=C[C@H](O)C[C@H](O)[C@H](O)C=C[C@@H](O)CCCCCCCC(=O)O 2356329008 POZILVSYXIGOPV-NXOAAHMSSA-N 344.448 1.768 0 1 EDAF Cc1nc(N)nc2c1cc(C(=O)Nc1ccn[nH]1)c(=O)n2C(C)C 116025475 FWILAFBSYLISCN-UHFFFAOYSA-N 327.348 1.238 0 1 EDAF COC(=O)[C@H]1[C@H]2C[C@H]3C4=Nc5ccccc5[C@]41CCN3CC2=CCO 2356623056 ROSYVIVZXGKTLK-NYYTWLDWSA-N 338.407 1.826 0 1 EDAF O=C(Cc1ccccc1)N[C@H]1Cc2ccc(C(=O)O)cc2OC1=O 28388207 FOWRNQBAADJQBB-AWEZNQCLSA-N 325.320 1.574 0 1 EDAF N[C@@H](C(=O)NC[C@@H](O)CN1CCc2ccccc2C1)c1ccccc1 218909930 IZNUUHDRNKARPZ-RTBURBONSA-N 339.439 1.222 0 1 EDAF COc1cc2c(cc1O)CCCN1CCC3=C[C@H](O)[C@@H](OC)C[C@@]321 14440734 OMBJJWJYNOUKBK-YTQUADARSA-N 331.412 1.954 0 1 EDAF biogenic O=C1O[C@@H](CO)CN1c1cc(F)c(N2CCCOCC2)c(F)c1 40847154 CZCITBDIIJXKDH-LLVKDONJSA-N 328.315 1.509 0 1 EDAF CCOCn1c(Cc2ccccc2)c(Br)c(=O)[nH]c1=O 84670479 GHIMWZWKMMINDF-UHFFFAOYSA-N 339.189 1.884 0 1 EDAF O=C(O)[C@H]1[C@@H]2C(=O)N3c4ccccc4[C@H]4OCC[C@H]4[C@H]3[C@@]23C=C[C@H]1O3 195293401 ADBRMMHYTJFVFR-UUNWOPEBSA-N 339.347 1.517 0 1 EDAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(N)cccc2C(=O)N(C)C[C@H]1C 95661622 IRFWBWRNMONSKV-IUODEOHRSA-N 348.447 1.788 0 1 EDAF CN(Cc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1)C(=O)CN 142806652 RYSDLCBJBNSEBB-INIZCTEOSA-N 343.406 1.609 0 1 EDAF NS(=O)(=O)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587177094 OXTYLBUCOYTQTG-UHFFFAOYSA-N 340.767 1.989 0 1 EDAF C[C@@H]1CCC[C@@H](C)N1C(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169301725 SJMGCLZKPVQFKD-QYPXNLQLSA-N 330.428 1.973 0 1 EDAF Cn1cc(-c2ccc(C(=O)N[C@]3(C)CCN(C#N)C3)c(F)c2)cn1 1857605529 GIDDGZBVWUQVDY-QGZVFWFLSA-N 327.363 1.901 0 1 EDAF COc1ccccc1N=c1nc(N2CCOCC2)c2nc[nH]c2[nH]1 1857634327 CRVKYRCGSQYCPQ-UHFFFAOYSA-N 326.360 1.364 0 1 EDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)Nc1cccc(F)c1 4564644 CEWBCROWLRKODG-CJXOWJITSA-N 328.343 1.961 0 1 EDAF CC1=C2[C@H](C[C@H]3[C@@]4(C)[C@@H](O)C=CC(C)(C)[C@H]4CC[C@]3(O)[C@@H]2O)OC1=O 2356340166 IVCGFOIEZRIEQF-GDQMMJBGSA-N 348.439 1.713 0 1 EDAF O[C@H]1CC(CNCc2ccc(F)cc2)(COc2cnccn2)C[C@@H]1O 2356383820 AFEZURBOQYGOKQ-HOTGVXAUSA-N 347.390 1.286 0 1 EDAF CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)[C@]1(OC)CCCCO1 26954075 WQMHXCBNCQITGG-WBMJQRKESA-N 327.377 1.043 0 1 EDAF NCCCNCCCNCCCNC(=O)Cc1c[nH]c2ccccc12 27193043 FGIOXYRDNIHAAN-UHFFFAOYSA-N 345.491 1.135 0 1 EDAF C[C@H](C(N)=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824879 IUIRBKIMXSJHIR-BZNIZROVSA-N 337.379 1.609 0 1 EDAF CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O 49034635 OIFBYCGNUDQJBL-OAHLLOKOSA-N 347.440 1.860 0 1 EDAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1OC[C@@]21CCCO1 220717582 DMEXFXDUGPEWQS-ZWKOTPCHSA-N 338.367 1.625 0 1 EDAF CN1CC[C@]2(CN(N=O)CCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 195378461 KUCWGAQDCWHQKJ-HZPDHXFCSA-N 348.790 1.766 0 1 EDAF COc1cc(C(=N)N)ccc1-c1cn(-c2ccc(C(=N)N)cc2)nn1 45258772 AYRAWRUNYRXDMM-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF CCOC(=O)c1sc(NC(=O)CCN2CCN(C)CC2)nc1C 84714165 XXFVABBEASOMHL-UHFFFAOYSA-N 340.449 1.204 0 1 EDAF CC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21 95593822 HOJBUXIOEFVBQT-UHFFFAOYSA-N 329.364 1.009 0 1 EDAF CC1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]1C(=O)[C@]2(O)C(C)C 263590540 RXQKXQULWYISPB-YPTDYUDTSA-N 339.391 1.954 0 3 EDAF Nc1nc(N2C[C@@H]3CCN[C@H]3C2)c2oc3ncc(Cl)cc3c2n1 261099469 GBBJIFKAMARINI-XVKPBYJWSA-N 330.779 1.805 0 1 EDAF CC(C)COC(=O)N1CC(=O)N(CCCc2ccccc2)C[C@@H](O)C1 299864145 MBDIHHPSEYJAIF-QGZVFWFLSA-N 348.443 1.917 0 1 EDAF Nc1cccc(C(=O)O)c1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587250265 LLGDCXNGROXTQT-UHFFFAOYSA-N 332.341 1.158 0 1 EDAF CC(C)NC[C@@H](O)COc1ccc(S(N)(=O)=O)c2ccccc12 169321915 LIBPUQWWDYXCIJ-GFCCVEGCSA-N 338.429 1.225 0 1 EDAF O=C1C[C@@]2(CC3(CC3)N1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963234513 QPGCGRZZQANHNU-BEFAXECRSA-N 337.379 1.472 0 1 EDAF Cc1ncc(CN2CCc3c([nH]c4cc(C5CC5)nn4c3=O)C2)n1C 1857588480 WNQDFTPVLKXYIX-UHFFFAOYSA-N 338.415 1.500 0 1 EDAF CC(C)(C)Nc1nc(O)n(O)c(=O)c1C(=O)NCc1ccccc1 1857609537 GZQAEDOONRDHAQ-UHFFFAOYSA-N 332.360 1.327 0 1 EDAF Cn1c(=O)cc(SCC(=O)NC[C@H]2CCCO2)c2ccccc21 429692 HXIDWMCRIXTQKG-GFCCVEGCSA-N 332.425 1.926 0 3 EDAF CCCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccc(OC)cc1 2356290384 RDPCXAQAYLSLGI-HZPDHXFCSA-N 333.432 1.473 0 1 EDAF COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCO)CC[C@H]2C 29569380 IZJHXNMVMRCLAW-LLVKDONJSA-N 343.431 1.546 0 1 EDAF CC(=O)CN1CN(CCc2ccccc2)C2(CCN(C)CC2)C1=O 26851196 RHHBVWHKHKQQTQ-UHFFFAOYSA-N 329.444 1.384 0 1 EDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 29338734 FCONEOCTYUVTEG-UHFFFAOYSA-N 334.351 1.006 0 1 EDAF CC(=O)[C@@H]1CC[C@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@]12O 2356782704 KBKAJILAHBUKOF-WQRJOSILSA-N 344.319 1.563 0 1 EDAF C[C@]1(COC(=O)c2cc(Br)c[nH]2)C[C@@H](C(=O)O)N=CN1 6032152 GIJXHAABQHRBTG-JOYOIKCWSA-N 344.165 1.168 0 1 EDAF biogenic CC(C)n1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](C)CN2 82211374 XCRQOJNMLREUTP-NSHDSACASA-N 330.388 1.895 0 1 EDAF Cn1nc(C(N)=O)c2c1-c1nc(NC3CCCCC3)ncc1CC2 45335500 ABEYZUJMIYFBTH-UHFFFAOYSA-N 326.404 1.819 0 1 EDAF COc1ccc([C@@H]2c3ccc(O)cc3O[C@H]3NC(=O)N=C(N)[C@H]32)cc1 253917679 JOCZQSNNSSPRJD-BFYDXBDKSA-N 339.351 1.948 0 1 EDAF O=C(NCc1ccco1)[C@H]1C[C@H]2CCN(c3ncccn3)C[C@@H]2O1 299843772 XXELQVMRZGJJRY-YUELXQCFSA-N 328.372 1.370 0 1 EDAF COc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccn2cccnc12 1772650256 UXJZDDCIARJZMI-UHFFFAOYSA-N 345.380 1.999 0 1 EDAF Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)O)cc1F)=N2 169344962 VJEFCTUYDKICSX-UHFFFAOYSA-N 332.295 1.212 0 1 EDAF CC(=O)O[C@@H]1CC[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 169692931 QSMMSROGHQAUSB-QMKNTKISSA-N 329.396 1.993 0 1 EDAF Cc1cc(N2C[C@@H](C(=O)O)CC2=O)c(Cl)c(C)c1S(N)(=O)=O 1857553194 PXKOFARYUUHCAL-QMMMGPOBSA-N 346.792 1.042 0 1 EDAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 2356288754 KAXPTKQWNVHHAG-VQHPVUNQSA-N 333.476 1.890 0 1 EDAF CCCN(CCC)c1ccc(S(=O)(=O)N([N+](=O)[O-])[N+](=O)[O-])cc1 58576607 ZUNUJKSOKHARPB-UHFFFAOYSA-N 346.365 1.687 0 1 EDAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3ccc4c(c23)N1[C@H](C)C4 27521784 UOMCSRBKXRPHBD-WHCBVINPSA-N 327.428 1.977 0 1 EDAF CC1=Cc2ccc3c(c2CN1[C@@H](CO)C(=O)O)O[C@@H](C(C)(C)O)C3 2356862300 UYXRGRFZYQHHNA-LSDHHAIUSA-N 333.384 1.383 0 1 EDAF CCCn1c(=O)c2[nH]c(-c3ccccc3N)nc2n(CCC)c1=O 26016358 LWSSSWFPFADCIK-UHFFFAOYSA-N 327.388 1.956 0 1 EDAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O 26740714 LOHXUNBSKBMWID-UHFFFAOYSA-N 347.346 1.685 0 1 EDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2[N+](=O)[O-] 36177212 KBPSBXXEXKZSAG-RFGFWPKPSA-N 334.328 1.430 0 1 EDAF CCc1nc(C)c([C@H]2CN(C)C[C@@H]2C(=O)NCCc2cnccn2)[nH]1 71750231 FLDTYIUTHVHESA-GJZGRUSLSA-N 342.447 1.075 0 1 EDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](O)(C[C@H](C)O)CC3=O 13436832 QGFGXMPCPASZLG-YYSFKGJASA-N 332.352 1.891 0 1 EDAF biogenic CCOC(=O)/C=C/OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C 49071340 UGBMKYNDZKVVMJ-FBOQAHMBSA-N 330.381 1.239 0 1 EDAF C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@@H](O)CC(=O)O)CC[C@H]1O 85488294 GITKLRWRJMRRKJ-MZBWOGCUSA-N 345.480 1.805 0 1 EDAF biogenic,in-vitro CC[C@@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(C(C)C)c2=O)N1 82208337 PXZIPIMSGBIVQV-SNVBAGLBSA-N 332.360 1.640 0 1 EDAF CCC[C@H](NCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21)C(=O)O 96902922 JTWNCDACYCOZMD-RVMXOQNASA-N 326.393 1.074 0 1 EDAF O=S1(=O)C[C@@H](N2CCN(CC3CC3)CC2)CN1Cc1ccccc1 96021054 GVJJHDKOUKECGC-SFHVURJKSA-N 349.500 1.228 0 3 EDAF O=C(NC1CCCC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1 96187261 PUWVIJVBYIMHOE-RBSFLKMASA-N 334.395 1.801 0 1 EDAF COc1cc(N2C[C@H]3COC[C@@]3(COc3ccccn3)C2)ncn1 299842326 GAVBTPGSRSXWAS-SUMWQHHRSA-N 328.372 1.412 0 1 EDAF Nc1cnc(-c2ccc(-c3ccccc3S(N)(=O)=O)cc2O)cn1 473227431 HXZZNFIAXOIIDD-UHFFFAOYSA-N 342.380 1.746 0 1 EDAF CS(=O)(=O)Nc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 586951268 VJOQTYHJUSTKFO-UHFFFAOYSA-N 330.369 1.700 0 1 EDAF N=c1[nH]c2nc(CSc3ncccc3C(=O)O)nc-2c(Cl)[nH]1 586967299 TYUFMDVJLIXCAK-UHFFFAOYSA-N 336.764 1.756 0 1 EDAF O=S(=O)(O)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772612696 QONHJWWRKIIDEF-MGCOHNPYSA-N 335.389 1.767 0 1 EDAF O=C(O)CC[C@H](C[P@@](=O)(O)[C@@H](O)c1cccc(F)c1)C(=O)O 13470300 FHRSKHHVRQJMOP-NOZJJQNGSA-N 334.236 1.653 0 1 EDAF CO[C@@H]1C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=CC1=O 14421012 PPCPJTZWJZSEGN-KYNGSXCRSA-N 327.380 1.828 0 1 EDAF biogenic O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCC2)CC1 1857599926 GSDYVXNFXDPEEM-UHFFFAOYSA-N 329.400 1.681 0 1 EDAF COc1ccc2c(c1)CN(S(C)(=O)=O)CC[C@@H]1COC(=O)N21 2356290446 SQNDYCHZBFLWJM-LLVKDONJSA-N 326.374 1.186 0 1 EDAF CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@H]1CCc1ccccc1 61958834 LSBBKDGOCMHCNZ-HNNXBMFYSA-N 338.429 1.605 0 3 EDAF O=S(=O)(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1 69057509 KKMDKVKAXQLVIU-UHFFFAOYSA-N 345.852 1.039 0 1 EDAF CC(=O)O[C@@H]1[C@]2(C)[C@H](C)CCC[C@@H]2C[C@]2(O)OC(=O)[C@H](C)[C@@]12O 2356669724 LOQXYVOQIAFCPI-JKVUOCJJSA-N 326.389 1.377 0 1 EDAF CC(C)C[C@H](NC(=O)[C@H]1SC(C)(C)S[C@H]1C(=O)O)C(=O)O 66079373 GAZQMZXRXOJQHE-XHNCKOQMSA-N 335.447 1.640 0 1 EDAF O=C(O)c1cc(CN2CCc3cnccc3C2)c2ccccn2c1=O 66066064 WULZUBBNHTWJSH-UHFFFAOYSA-N 335.363 1.951 0 1 EDAF Cc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)N2CCNCC2)co1 82070672 GPFWSUPVAPUPNA-CYBMUJFWSA-N 342.399 1.200 0 1 EDAF COc1cc(C(=N)N)ccc1-n1cc(-c2cccc(C(=N)N)c2)nn1 45255409 YIDHTHUMRQYONW-UHFFFAOYSA-N 335.371 1.511 0 1 EDAF Cc1ccc2oc(Cc3nc(=O)cc(N4CCOCC4)[nH]3)nc2c1 84669279 XZBVIEKQPTYQHU-UHFFFAOYSA-N 326.356 1.647 0 1 EDAF O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(C(=O)O)cc1 230545397 MGLWFSDLSZDCEA-UHFFFAOYSA-N 341.389 1.164 0 1 EDAF CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2ccccc21 1772640612 NXLQMXHDQPEYJO-UHFFFAOYSA-N 331.416 1.878 0 1 EDAF NC(=O)c1nn(-c2ccc(-c3ncc[nH]3)cc2)c2c1CCc1[nH]ncc1-2 14945809 JUWPBCAARSZPLV-UHFFFAOYSA-N 345.366 1.850 0 1 EDAF Cn1cc(NC(=O)c2cccc(-c3ccsc3)n2)c(C(N)=O)n1 1857538843 SGPNWUYYNYULHU-UHFFFAOYSA-N 327.369 1.895 0 1 EDAF C[C@@H]1O[C@H](OCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O 2356418333 GGYMGUAMSXCZMJ-XGYYKPKNSA-N 348.436 1.426 0 1 EDAF Cn1c(=O)c2[nH]c(-c3ccc(OC4CCCC4)cc3)nc2n(C)c1=O 103269594 KSHWOQGMYQMWSO-UHFFFAOYSA-N 340.383 1.949 0 1 EDAF COC(=O)[C@H]1N=C(SC(C)C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 103000863 JZSLRXIYDZQHFW-AGIUHOORSA-N 346.408 1.888 0 1 EDAF CS(=O)(=O)N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1F 103513418 SDKZLFZGOXEFOX-BZPMIXESSA-N 340.420 1.897 0 1 EDAF COc1ccc(CCNC[C@@H](O)COc2cc(O)cc(CO)c2)cc1 26375888 AWIMFAZWMPYMPE-QGZVFWFLSA-N 347.411 1.465 0 1 EDAF Cn1cnc2cc(-c3cnc4nc[nH]c4c3)nc(NC3CC3)c2c1=O 115622720 RBRZERXXBXRFNJ-UHFFFAOYSA-N 333.355 1.841 0 1 EDAF NC(=O)c1cc(OCCNC[C@H](O)Cc2ccccc2)ccc1O 27984546 MKEFZSGZFBKOOC-CQSZACIVSA-N 330.384 1.063 0 1 EDAF CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCCCCCCO 29557733 JDGRWFWUBSUFEO-KKUMJFAQSA-N 327.469 1.020 0 1 EDAF O[C@@H]1[C@H](NC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356441948 JHTXLZDDZDAEOJ-ZKXLYKBJSA-N 329.400 1.594 0 1 EDAF CC=C1CN2CC[C@@]34C(=C(C(=O)OC)[C@H]1[C@H](O)[C@@H]23)Nc1ccccc14 2356738709 UBTOWVZIZOJGLD-LBLLVPRASA-N 338.407 1.802 0 1 EDAF O=c1c(O)c(CNCCCn2ccnc2)ccn1Cc1ccccc1 38883795 VKLSJRDNBKOSAR-UHFFFAOYSA-N 338.411 1.979 0 1 EDAF CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 35032222 RVXNORLERZFOTB-RMVVWZLHSA-N 348.439 1.881 0 1 EDAF Nc1ncc(-c2ccc(-n3cccn3)cc2)nc1N1CCCNCC1 32576593 NWRYNKLOUBEBCH-UHFFFAOYSA-N 335.415 1.711 0 1 EDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1cc(OC)cc(OC)c1 71340920 UKZBQKXUINJKEN-QAPCUYQASA-N 348.351 1.808 0 1 EDAF COc1cc(CCCO)ccc1O[C@H](CO)[C@H](O)c1ccc(O)cc1 43019720 KMRAGNBQNZWMMG-RTBURBONSA-N 348.395 1.799 0 1 EDAF O=C1Nc2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC1 199248469 PUOWOQGJFLRQLD-QGZVFWFLSA-N 349.390 1.928 0 3 EDAF CC(=O)NCCNC(=O)c1cnc(N2CCCC2)nc1-c1ccco1 82224924 DKVRLUULABMFDM-UHFFFAOYSA-N 343.387 1.203 0 1 EDAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 586951008 PQIVABBPBNIBLU-UHFFFAOYSA-N 332.389 1.752 0 1 EDAF COc1cc(Cl)cc(C=O)c1OCc1nc2c(O)nc(N)nc2[nH]1 587066786 HPXWUPUYAXKMOO-UHFFFAOYSA-N 349.734 1.694 0 1 EDAF Nc1ccc(-c2ccc3nc([C@@H](N)CP(=O)(O)O)[nH]c3c2)cc1N 586922916 MENKWZCSIXLITB-LBPRGKRZSA-N 347.315 1.572 0 1 EDAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](OCC(C)C)CC(=O)N2 1772596739 JRTZWZIJJWQANU-JTQLQIEISA-N 341.375 1.903 0 1 EDAF COC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@@H]2CN1C(=O)OCc1ccccc1 5844923 FNQXFHRFMVDNGW-RDBSUJKOSA-N 335.356 1.701 0 1 EDAF NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3cc(CO)ccc32)cc1 13470471 NBJFUFLDDIMRFK-ZSOIEALJSA-N 345.380 1.231 0 1 EDAF O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccccc1 13492366 GLLMEHREUVNOEP-HNNXBMFYSA-N 334.397 1.307 0 1 EDAF CC[C@]1(O)C=C(C(=O)NCc2cnc3ccccc3c2)COC1=O 26668738 IJMFPKLMMQVCMB-SFHVURJKSA-N 326.352 1.475 0 1 EDAF C[C@H](O)CCC[C@@H]1CCCCC[C@H](O)C[C@H](O)[C@@H](O)C=CC(=O)O1 2356794892 IEEFPLKAUCOMGP-WOYTXXSLSA-N 344.448 1.442 0 1 EDAF O=C1C[C@H](OCc2cn(-c3ccc(Cl)cc3)nn2)[C@H]2CO[C@@H]1O2 1911578529 KBNQMPQCNPTROT-RRFJBIMHSA-N 335.747 1.520 0 1 EDAF CC[C@@H](C)C[C@@H](C)/C=C\[C@H]1OC2=C(C(=O)O[C@]2(C)O)[C@@H](O)[C@H]1O 36378754 ZWUVYUROFSVHRK-SGKVUHSCSA-N 326.389 1.255 0 1 EDAF CNS(=O)(=O)N1CCC(c2nc3ccc(C(C)=O)cc3[nH]2)CC1 586955519 ZPOYTCJBJVLXFZ-UHFFFAOYSA-N 336.417 1.409 0 1 EDAF O=S(=O)(NCc1nc2cncnc2[nH]1)c1ccc(F)c(F)c1F 587135674 MCHIEHPZAWUAQE-UHFFFAOYSA-N 343.290 1.249 0 1 EDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586893007 UGRILWKBFZTXCQ-HTQZYQBOSA-N 335.541 1.458 0 1 EDAF COCCn1ccc2nc(C)c(C(=O)Nc3cccnc3)cc2c1=O 15734373 UHKOVVNSNSRXQB-UHFFFAOYSA-N 338.367 1.999 0 1 EDAF CNC(=O)NCc1ccc(OC[C@@H](O)CNC(C)C)c(Cl)c1 169336714 WXXXCLBDLUCFMN-LBPRGKRZSA-N 329.828 1.507 0 1 EDAF COC(=O)[C@@H]1[C@@H](O[P@@](=O)(O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169340852 WJTKWTJTOSZMKO-MXAVVETBSA-N 339.328 1.538 0 1 EDAF O=C(Cc1ccc2c(c1)OCc1ccccc1C2=O)OC[C@@H](O)CO 2000401 MLBJASFXUVNGLK-AWEZNQCLSA-N 342.347 1.249 0 1 EDAF CCOc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1OCC 415139 CBVUVLVSESIDFT-UHFFFAOYSA-N 345.403 1.760 0 3 EDAF C[C@@]1(C(=O)NC[C@@H]2CCCO2)CCC(=O)N1CCc1ccccc1 427106 QITUISRABXQHML-LPHOPBHVSA-N 330.428 1.905 0 1 EDAF O=C(c1cnccn1)N1CCC2(CCCN(c3ncccn3)C2)CC1 3956108 LBTZIYOHPGXTPG-UHFFFAOYSA-N 338.415 1.789 0 1 EDAF Cn1cc(CN2CCN3C(=O)N(Cc4ccc(F)cc4)C[C@@H]3C2)cn1 2356287837 QJQDFOVLLBXMEV-KRWDZBQOSA-N 343.406 1.681 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(C)=O)C3)C(=O)O1 27412654 LWZJRFRPZMCLPW-KRWDZBQOSA-N 345.399 1.443 0 1 EDAF CO[C@@H]1N[C@H](CCC=CCCCCC(=O)CCCCO)[C@@H](O)[C@H]1O 2356493681 BCADRHSLOIIDGF-TVFCKZIOSA-N 343.464 1.281 0 1 EDAF CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C 27424035 CFCYTEUETQNNHM-OTYXRUKQSA-N 345.374 1.970 0 1 EDAF COC(=O)[C@]1(CC(=O)c2cc(O)ccc2O)CC[C@H]([C@@H](C)CO)O1 2356728508 LSZVUGCMASOQBS-UDTVLSCZSA-N 338.356 1.390 0 1 EDAF CC1(C)[C@@H](CO)CC[C@@]1(C)Cn1cc(Br)c(=O)[nH]c1=O 32072044 DZSXIHUCZVKCMJ-OTYXRUKQSA-N 345.237 1.734 0 1 EDAF CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12 38421613 YMUVNLHJBBMIFJ-UHFFFAOYSA-N 333.461 1.857 0 1 EDAF CC(C)NC(=O)N1CCC2(CC1)CN(C(=O)NC(C)C)CCO2 71984063 RAPVASMHKPBADQ-UHFFFAOYSA-N 326.441 1.389 0 1 EDAF COCCNC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCO3)cn1 74387549 GKBHHPWJPRCAGI-UHFFFAOYSA-N 331.372 1.777 0 3 EDAF COc1ccc2c(CN3CCOCC3)cn(CCNC(C)=O)c2n1 71329614 CRJVLUQEWDTFEC-UHFFFAOYSA-N 332.404 1.013 0 1 EDAF CC(C)=CCC/C(C)=C/Cn1c(=O)n(C)c2c(=O)[nH]c(=O)n(C)c21 138395780 RABARORWOHVBMF-FMIVXFBMSA-N 332.404 1.420 0 1 EDAF COc1ccc(C[C@H]2CCn3cc(nn3)COCCCNC2=O)cc1 95662964 HNJVFQVDGZCYMC-OAHLLOKOSA-N 344.415 1.572 0 1 EDAF CS(=O)(=O)NC(=O)c1cc(F)c(OC[C@H]2CCCO2)cc1F 261083700 CEFSQBWBIKYWRE-MRVPVSSYSA-N 335.328 1.212 0 1 EDAF CCn1cc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)cn1 618015167 VBYLRBOXCQXDDG-RBOXIYTFSA-N 342.403 1.050 0 1 EDAF O=C(C[C@H]1COC[C@H]2CN(Cc3ccccn3)C[C@@H]12)N1CCOCC1 299842448 GLXIYSDWBCGAIM-JZXOWHBKSA-N 345.443 1.025 0 1 EDAF O[C@H]1C=C[C@@H](O)[C@H]2[C@@H]1C1(CC[C@H]2O)Oc2cccc3cccc(c23)O1 299830356 MTHUNPKHURTKGB-CGNAIUDPSA-N 340.375 1.986 0 1 EDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(CO)cc2[nH]1 586958568 JPBWJKGLQCAPDK-INIZCTEOSA-N 347.396 1.524 0 1 EDAF Nc1nc(O)c2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2n1 587003404 KNFLACPCHSVTNC-UHFFFAOYSA-N 346.148 1.947 0 1 EDAF CN1CCc2cn(C)nc2[C@@]1(C)C[C@@]1(O)C(=O)Nc2ccccc21 963955577 QNCICNUYEHFZIG-MSOLQXFVSA-N 326.400 1.353 0 1 EDAF OC1CN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772646747 IFANDRXYCVJKHF-HAQNSBGRSA-N 326.404 1.556 0 1 EDAF COc1ccc2nc(-c3ccc(O)cc3)c(=O)n(CC(=O)O)c2c1 1772607924 SGWHYDQYGCNCJW-UHFFFAOYSA-N 326.308 1.862 0 1 EDAF CCC(=O)N(CCNC(=N)N)C1CCN(CCc2ccccc2)CC1 13588985 DWOZBRUDFMZIER-UHFFFAOYSA-N 345.491 1.415 0 1 EDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc([C@@H](C)O)cc1C2=O 13606016 PTQYLTDBJLSMRH-SECBINFHSA-N 345.376 1.477 0 1 EDAF CCCNC(=O)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1 15786813 SNWHTJNDSNLBFT-UHFFFAOYSA-N 343.792 1.837 0 1 EDAF CCOc1cc(CNC(=O)CC)ccc1OC[C@H](O)CNC(C)C 169335443 WNCLGHRGHQMDAH-OAHLLOKOSA-N 338.448 1.849 0 1 EDAF COc1cc(O)c2c(c1)C=CC[C@@H](O)[C@@H](O)C(=O)C(F)=COC2=O 253733951 IMOBDMOEKOBTBM-IAQYHMDHSA-N 338.287 1.076 0 1 EDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(-c3ccccc3)cc2)C1 26146149 LBELXPGEJHKDMP-VQIMIIECSA-N 340.379 1.795 0 1 EDAF C[C@@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CCN1 103284838 FSORMWCIMHGLGA-LLVKDONJSA-N 327.384 1.833 0 1 EDAF O=C1CCCNC(NCCCNC[C@@H]2CCc3ccccc3O2)=N1 26640070 MEZRGRPOWWGKTM-HNNXBMFYSA-N 330.432 1.216 0 1 EDAF N[C@H]1CN(C(=O)c2cc3ccccc3cn2)C[C@H]1C(=O)N1CCCC1 28954931 GDAWAZUHXHQFEX-CVEARBPZSA-N 338.411 1.257 0 1 EDAF Cc1ccc2c(O)c(C(=O)NC3C[C@H]4CC[C@H](C3)N4C)cnc2n1 100759206 NPHCETPQOTYHCU-CHWSQXEVSA-N 326.400 1.999 0 1 EDAF COc1cc2ccnc3c2c(c1OC)CO[C@]3(C[C@H](O)CO)OC 28524583 IFNPRGSNEVVLRX-GTNSWQLSSA-N 335.356 1.325 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)N(C=O)CCCC3)C(=O)O1 27428570 NBAUXHIUEVGFNX-HNNXBMFYSA-N 331.372 1.447 0 1 EDAF COc1cc(OC)c2c(c1)C(=O)[C@H](OC(C)=O)C1=C(C)CO[C@@]12OC 2356392957 VGKVXLSSTALJMX-MSOLQXFVSA-N 348.351 1.978 0 1 EDAF CS(=O)(=O)c1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1 28954085 KKPPVELIMIRLHO-SFHVURJKSA-N 342.420 1.554 0 1 EDAF CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O 20841 ZWOJCPOIYCQLQX-DXWVCGALSA-N 344.319 1.162 0 1 EDAF biogenic C[C@@H]1CCCCN1C1CN(C(=O)c2sccc2S(N)(=O)=O)C1 71745994 QQEDTDCYCKVRBQ-SNVBAGLBSA-N 343.474 1.094 0 1 EDAF COc1ccc([C@]2(C3CC3)N=C(N)N(C3CCOCC3)C2=O)cc1 218673611 NKWSWYMHUSQBTG-SFHVURJKSA-N 329.400 1.636 0 1 EDAF CC(C)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]1C(=O)[C@@]2(C)O 263590499 NECFHHCSCRZFGN-YPTDYUDTSA-N 339.391 1.954 0 3 EDAF Nc1ncnc2[nH]c(CCN(CCC(=O)O)Cc3ccccc3)nc12 587194007 WZJVUUCPTRJHPR-UHFFFAOYSA-N 340.387 1.455 0 1 EDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)ccnc2[nH]1 586957838 DENXAVUWRNMTES-CQSZACIVSA-N 333.373 1.009 0 1 EDAF CNCCN(C)c1nnnn1Cc1ccc(OC(F)(F)F)cc1 1772647356 CDFQIKFJBWABBI-UHFFFAOYSA-N 330.314 1.276 0 1 EDAF C[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCc2ccc(CO)cc2)C1 13656799 DTJHNFZEMDYJDS-KBXCAEBGSA-N 347.411 1.821 0 3 EDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCN(C)C(=O)[C@H]1[C@@H](O)O3 14692648 NMSBKDIKDQAURQ-TVSBWXCESA-N 331.324 1.080 0 1 EDAF biogenic O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC[C@@H]1Cc2ccsc2CO1 169354265 DUVOBMRXSQKSQK-FUVSOYRFSA-N 337.397 1.184 0 1 EDAF CN(CCCOc1cc(=O)oc2ccccc12)CCN1CCOCC1 1857597398 JHINNLFHFRGCMY-UHFFFAOYSA-N 346.427 1.826 0 1 EDAF O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccccn1 1857763029 VLXPXFQEDZTGEX-UHFFFAOYSA-N 325.416 1.419 0 1 EDAF C[C@]1(C(=O)N[C@H]2CCCCNC2=O)CON=C1c1cccc(Cl)c1 772705 IOPZQBNUMDDUOT-GUYCJALGSA-N 349.818 1.866 0 1 EDAF Cc1nc2cnc(N3CCN(C)CC3)nc2n(-c2ccccc2)c1=O 4238571 DQKKCWSSLPAIAV-UHFFFAOYSA-N 336.399 1.236 0 1 EDAF CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CNC[C@@H]43)c(F)c2)C(=O)O1 102314237 FLYUCDIBLFSOPS-YYWXWVFPSA-N 333.363 1.220 0 1 EDAF O=C1C[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCOCC1 27563949 XZEDAAVMIJLNJI-HXUWFJFHSA-N 342.439 1.742 0 1 EDAF CCOCCOC(=O)C(=O)Nc1nc(-c2cc(C)on2)cs1 27709158 MJDRXBYNDBEREB-UHFFFAOYSA-N 325.346 1.625 0 1 EDAF COC(=O)[C@@H](NC(=O)[C@H](C)Nc1nc2ccccc2c(=O)o1)C(C)C 27526189 PTBQJFYMJWWDFU-GWCFXTLKSA-N 347.371 1.302 0 1 EDAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccco2)C1 61929758 WDIRLSJQEYWFFD-HNNXBMFYSA-N 340.401 1.130 0 3 EDAF COc1ccc(/C=C2\N=C(SC)N(CN3CCOCC3)C2=O)cc1 31872361 POKZSDLAWNUOKU-PTNGSMBKSA-N 347.440 1.887 0 1 EDAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC[C@@H]1Cc2ccsc2CO1 71333219 DUVOBMRXSQKSQK-WTNWGCMGSA-N 337.397 1.184 0 1 EDAF CCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@@H](CC)N2 82227982 HGXBNWDKEPKRTF-CYBMUJFWSA-N 344.415 1.942 0 1 EDAF O=C(CN1CCOCC1)Nc1cncc(Sc2ccccc2)n1 82053240 HPUGZUCEUGZRSY-UHFFFAOYSA-N 330.413 1.899 0 1 EDAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1OC 221701592 VPXSHTBKDURLGN-SJORKVTESA-N 332.308 1.792 0 1 EDAF Cc1noc(C)c1CC(=O)N[C@@H](Cc1ccccn1)C1CC(O)C1 230543154 QOOXJZOBZAKICY-PGEKIEPBSA-N 329.400 1.727 0 1 EDAF COc1cc([C@@H]2SCC(=O)N2NC(=O)c2ccncc2)ccc1O 95564484 ZJEJGJREDOKQPZ-INIZCTEOSA-N 345.380 1.715 0 1 EDAF OC[C@H](O)COc1cccc2ccc(-c3nnc4ccccn34)nc12 96175029 QROPNMPPKCMQAY-ZDUSSCGKSA-N 336.351 1.677 0 1 EDAF O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2ccccc21 473086010 ZXBLLPMSNIRCSY-UHFFFAOYSA-N 328.280 1.685 0 1 EDAF O=C(Cc1cc(O)nc(S)n1)n1ncc2ccc(Cl)cc2c1=O 587654664 MSSFVYZONXLULV-UHFFFAOYSA-N 348.771 1.717 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586922034 IDUNDBLIVIJAEW-QMMMGPOBSA-N 325.240 1.065 0 1 EDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586922037 IGUVUKZSHDYWGF-LURJTMIESA-N 325.183 1.639 0 1 EDAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cc(C(=O)O)n(C)c1)NCC2 962922438 JIGGZNISFFKEHJ-IBGZPJMESA-N 341.411 1.834 0 1 EDAF Cc1ccnc2c1CCN[C@@]2(C)c1cnc2c(C(=O)O)cnn2c1C 963075602 SSJMUYJRVHESMW-SFHVURJKSA-N 337.383 1.849 0 1 EDAF CCOC(=O)[C@@H]1CC[C@@]2(CO1)NCCc1ccc(C(=O)N(C)C)cc12 962929243 HRWLANFHPLXBQN-LPHOPBHVSA-N 346.427 1.472 0 1 EDAF COc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)c(OC)c1 13561235 LDLSKWXXGOYYEN-INIZCTEOSA-N 335.448 1.523 0 1 EDAF Cc1ccc(C(=O)[C@H](C)Sc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1 169308492 DFYNNKDNLHAIHN-QMMMGPOBSA-N 329.385 1.900 0 1 EDAF CN=c1nc(N2CC[C@H](NC(=O)Nc3ccc(OC)cc3)C2)cc[nH]1 1857534749 RYHFXCAVTJQSKW-ZDUSSCGKSA-N 342.403 1.349 0 1 EDAF CNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(N)c1 1857537395 CGLCXOFBSYGAAQ-UHFFFAOYSA-N 326.466 1.511 0 1 EDAF Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 3905702 NWQIEGJKQLJRSK-XRGAULLZSA-N 339.395 1.924 0 1 EDAF COCCCNC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21 6803217 CBBUFQMPHQKEJI-LBPRGKRZSA-N 342.399 1.602 0 1 EDAF CCOC(=O)Cc1nnc2n(c1=O)CCN2c1ccc(Cl)cc1 103247544 IELUITUZYSRJOR-UHFFFAOYSA-N 334.763 1.549 0 1 EDAF O=C1NC(=S)N/C1=C\c1csnc1-c1ccc2c(c1)COC2=O 101464007 RERYUTRIFXKOJT-WCIBSUBMSA-N 343.389 1.826 0 1 EDAF CS(=O)(=O)C1=C(N)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccccc1 22027629 ITZSOOXSKRTYIX-HNNXBMFYSA-N 344.392 1.695 0 1 EDAF COC1=C(O)C=C2C(=O)Oc3c(OC)c(O)cc4c3[C@@H]2[C@@H]1OC4=O 2356550978 WLSLSHYMTUVYSP-RNCFNFMXSA-N 332.264 1.298 0 1 EDAF O=C(Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl)c1ccccc1 35050342 XEMZUVPZULSARW-UHFFFAOYSA-N 331.715 1.833 0 1 EDAF Cc1ncc(C)n2nc(CCc3nc(-c4cncnc4)cn3C)nc12 72315149 CLBVZQCERVMFGW-UHFFFAOYSA-N 334.387 1.717 0 1 EDAF COC(=O)C1=C(N2CCC2)[C@H]2c3ccccc3S[C@]12C(=O)OC 40565714 YZYXKPZLHQWORG-PXAZEXFGSA-N 331.393 1.934 0 1 EDAF Cc1cc(NC(=O)c2ccc3cc4n(c3n2)[C@@H](C)CNC4=O)no1 148472029 UVDOSWDIUBQDQI-QMMMGPOBSA-N 325.328 1.889 0 1 EDAF CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1 95904275 OBEUGXKLALYBFY-JYJNAYRXSA-N 336.436 1.055 0 1 EDAF COc1cc2c3c(c1)O[C@H](CCCNS(C)(=O)=O)[C@@H](C2)C3=O 587451775 ZQWSZTLRVCBKQM-VXGBXAGGSA-N 325.386 1.141 0 1 EDAF O=C1c2ccc(O)cc2O[C@@]2(CN=CNC2=O)[C@@H]1c1ccc(F)cc1 587346844 NRIHZRHOFVLIMS-QAPCUYQASA-N 340.310 1.787 0 1 EDAF CN1CCN(c2ccc3nc([C@H]4CSCC(=O)N4)[nH]c3c2)CC1 587043485 RKQUMLNQLVBNNV-CQSZACIVSA-N 331.445 1.219 0 1 EDAF O[C@H]1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1 1772603653 FKHKOSJBNTWNIX-IHRRRGAJSA-N 340.431 1.946 0 1 EDAF COc1n[nH]c2cc(NC(=O)N[C@H](CO)c3ccccc3)ncc12 209396896 FDDQVIUBQGGYHD-CYBMUJFWSA-N 327.344 1.822 0 1 EDAF N[C@H]1CCN(c2cc3c(cc2F)n2cncc2c(=O)n3C2CC2)C1 1857647338 ZWFRUKNDUMSLBR-JTQLQIEISA-N 327.363 1.661 0 1 EDAF CN=c1nc(N2CC[C@H](NC(=O)Nc3cccc(OC)c3)C2)cc[nH]1 1857568656 YOQBLJFNTOYYDV-ZDUSSCGKSA-N 342.403 1.349 0 1 EDAF CCN(CC)C[C@@H](NC(=O)[C@H]1Cc2ccc(O)cc2CN1)C(C)C 1857750227 ULXWSXOSMMAAQW-QZTJIDSGSA-N 333.476 1.889 0 1 EDAF CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@@]2(O)[C@@]13COC(=O)c1ccccc1 2356437083 GHLQXVJMYVGPCU-FMUWMXLXSA-N 332.352 1.315 0 1 EDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2ccccc2)n1 2356352906 DNRNMGOXCLMHRN-TVFCKZIOSA-N 327.428 1.606 0 1 EDAF COC(=O)c1cnn2c(O)c3c(nc12)C(=O)N(Cc1ccccc1)C3 3913620 DNGMGTLIIDIKMV-UHFFFAOYSA-N 338.323 1.378 0 1 EDAF COc1cccc(-c2nc(N)[nH]c(=O)c2Br)c1OC 29549555 JINSEMUNZXONAH-UHFFFAOYSA-N 326.150 1.799 0 1 EDAF C[C@]12CC[C@H](O)CC1=CC[C@]1(O)[C@@H]2C[C@@H](O)[C@@]2(C)C(=O)CC[C@@]12O 2356617685 MTBGAAUKKFQUTN-VLWVFBAFSA-N 336.428 1.080 0 1 EDAF CC1=C2C[C@]3(C)[C@H](C)CC[C@@H]4OC(=O)[C@]5(CO)C[C@H]1O[C@@]25C[C@]43O 2356875019 ZYHQYKWIRIJDJT-UXSHCDFFSA-N 334.412 1.709 0 1 EDAF COc1cc2c(cc1O)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4 6453886 DQXBSJMCLQLJKV-SJORKVTESA-N 330.292 1.843 0 1 EDAF biogenic CCCC(=O)N[C@](C(=O)OCC)(N1CCOCC1)C(F)(F)F 31871527 FIUDVPUYCAIGIO-GFCCVEGCSA-N 326.315 1.057 0 1 EDAF CNC(=O)O[C@@H]1C[C@]2(C)C(=C[C@H]1O)C=C1C(=C(C)C(=O)N1C)[C@H]2C 89464906 KSWXQSSYLPVCOT-LHBFCCHGSA-N 332.400 1.730 0 1 EDAF COCCOc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 149952026 BTISYLVPHUYZBS-MRXNPFEDSA-N 330.388 1.906 0 1 EDAF C[C@H]1CCCC[C@@H]1N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C 95576598 PUQSWEUKBZISOF-STQMWFEESA-N 345.447 1.613 0 1 EDAF CC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 253995149 SBRWXRGDSRABIH-YXAMBPQSSA-N 339.347 1.744 0 3 EDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C)c1ccco1 618013895 DBSGEJSGKSRYOB-MRHIQRDNSA-N 342.399 1.665 0 1 EDAF CN(C)S(=O)(=O)c1cccc2nc(-c3nn(C)c(O)c3F)[nH]c12 587155868 UPFWWTVAMSOSJR-UHFFFAOYSA-N 339.352 1.058 0 1 EDAF COc1ccc([C@]2(C(O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587442666 MUVRQWRTIVSPFF-KUHUBIRLSA-N 342.347 1.657 0 1 EDAF CC(C)C[C@H](NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1)C(N)=O 207358162 QGEACVOFDQABGO-ZDUSSCGKSA-N 346.431 1.773 0 1 EDAF COc1ccccc1N1CCN(c2nc(O)c3c(n2)CCNC3)CC1 1857547271 FWPPVXOPXWACQK-UHFFFAOYSA-N 341.415 1.163 0 1 EDAF Cc1ccc(C(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1 414731 KHIXKFJLGLCQKM-UHFFFAOYSA-N 346.354 1.507 0 3 EDAF CCCCC[C@H](O)[C@H](CC(=O)O)SC[C@@H](NC(C)=O)C(=O)O 2356433446 JSPXSZOTOPIHQU-WOPDTQHZSA-N 335.422 1.093 0 1 EDAF Cn1c(NC(=O)c2ccccc2C(F)(F)F)cc(=O)n(C)c1=O 2711292 NKEVPEVNUAZMKO-UHFFFAOYSA-N 327.262 1.355 0 3 EDAF C[C@]12C[C@H](O)CC(CO)(CO)[C@H]1[C@H](O)C[C@@]13C[C@@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 100150534 YPPPTXCDCPVIBS-IBQFAPBJSA-N 336.472 1.552 0 1 EDAF COC(=O)c1ccc2nc(CO[C@@H]3CN(C(C)=O)C[C@@H]3F)[nH]c2c1 2356314329 BEIRCABJWKLKIX-SMDDNHRTSA-N 335.335 1.435 0 1 EDAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1[C@H](CO)C(=O)O 2356403448 JSZVEJFNBODKDT-CABCVRRESA-N 332.376 1.493 0 1 EDAF CCc1cc(=O)[nH]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2F)n1 66259759 NBMIKFXXSCAVRX-AWEZNQCLSA-N 343.362 1.456 0 1 EDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2F)[C@@H]1O 2356756678 CJZJNHSSLNBVDA-XAJHFOFHSA-N 333.363 1.146 0 1 EDAF CC[C@H]1Oc2ccccc2N(CC(=O)N2CCN(CC)CC2)C1=O 33541127 PGYAANQLUSGHBB-OAHLLOKOSA-N 331.416 1.355 0 1 EDAF NC[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 32071494 ZJMPXMSYPYIIPQ-VIFPVBQESA-N 346.362 1.354 0 1 EDAF O=C(O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085122 NCRYPKDZDBLVIL-LLVKDONJSA-N 330.296 1.760 0 1 EDAF COCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@@H](C(C)C)N2 82206139 KMVVFWLKMIKTMI-ZDUSSCGKSA-N 348.403 1.312 0 1 EDAF CCc1cc2c(s1)B(O)N(S(=O)(=O)c1ccc(C)cc1)C=C2 195125021 IIHNEDBVMJJISR-UHFFFAOYSA-N 333.243 1.982 0 1 EDAF O=C([C@H]1CC[C@H]2[C@@H](CCN2Cc2ccsc2)O1)N1CCOCC1 299843540 TYOYORCHEULKFS-ARFHVFGLSA-N 336.457 1.729 0 1 EDAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(C(=N)N)cc3[nH]2)CC1 586952956 OKVPITNCYSJIAF-UHFFFAOYSA-N 349.460 1.845 0 1 EDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2NNC(=S)N2)N1 587845364 QKXHDEVNVMXULS-ZFFXRTFHSA-N 345.241 1.472 0 1 EDAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C(N)=O)nn1 587871292 FDFLXJCGZRVCKK-UHFFFAOYSA-N 327.319 1.966 0 1 EDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891319 PXAJHAQVHSLHOC-BQBZGAKWSA-N 341.192 1.091 0 1 EDAF COC(=O)c1cnn(CC(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587652713 FSYRRMZHULOQJQ-UHFFFAOYSA-N 346.730 1.373 0 1 EDAF O=C(C=Cc1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O 2356483478 LEEDEKWKJVUWGA-INIZCTEOSA-N 327.336 1.923 0 1 EDAF Cc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc2n1C1CC1 28650934 VXLLKJNPBMNVMO-UHFFFAOYSA-N 345.374 1.892 0 1 EDAF COc1ccc(Cn2c(=O)sn(-c3c(C)noc3C)c2=O)cc1 1911573554 PJHKEMCPHRCIPK-UHFFFAOYSA-N 333.369 1.722 0 1 EDAF COC[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCCOCC1 84462624 NAMJVQYEUBYQBS-ZDUSSCGKSA-N 339.388 1.347 0 1 EDAF O=S(=O)(Cc1nnc(S)s1)C1=NNC[C@@H]1c1ccccc1 40828168 ZYZJYDZXKZGTNR-SECBINFHSA-N 340.455 1.442 0 1 EDAF O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2cccnc2)C(=O)C1 98083606 UMFYCKAZUIFMAN-UHFFFAOYSA-N 348.362 1.574 0 1 EDAF O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(C(F)(F)F)cc1 95920757 DDORHAWNAXTQBY-UHFFFAOYSA-N 328.246 1.565 0 1 EDAF in-vitro COC[C@@H]1CCCN1c1ccc2c(c1)O[C@H]1CCN(C1)S2(=O)=O 96019211 ZBDYLQZAZYRFBD-KBPBESRZSA-N 338.429 1.457 0 3 EDAF O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2cc(F)ccc21 473081238 AUGCKKICTDULAV-UHFFFAOYSA-N 346.270 1.824 0 1 EDAF Nc1nc(O)c2nc(-c3ccc(F)c(Br)n3)[nH]c2n1 587154688 CVHPNNFQCBXXOM-UHFFFAOYSA-N 325.101 1.604 0 1 EDAF COC(=O)c1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2cn1 587250473 VEHZQXISKAZCCD-UHFFFAOYSA-N 326.312 1.621 0 1 EDAF COCCOc1ccc(Cc2cnc(N)nc2N)cc1OCCOC 13726768 LMMYDNOLGSNIBJ-UHFFFAOYSA-N 348.403 1.282 0 1 EDAF NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1 169307870 ANEATKAVCKHGKZ-UHFFFAOYSA-N 341.439 1.522 0 1 EDAF Nc1nc2ncc(CCSc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1 169319999 MJMZKNVMWAPYGC-UHFFFAOYSA-N 343.368 1.328 0 1 EDAF O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccncc1 169333655 RJBCEMWMNCFVRS-UHFFFAOYSA-N 327.340 1.929 0 1 EDAF Cc1noc(C)c1-c1ccccc1Nc1cc(=O)n(O)c(=O)n1C 1857571571 SEYHDOVNSAVBQQ-UHFFFAOYSA-N 328.328 1.800 0 1 EDAF O=C(c1cnn(-c2nc(O)c3c(n2)CCC3)c1)N1CCC2(CC1)CC2 1857612883 VQROJBPZCNAGSS-UHFFFAOYSA-N 339.399 1.873 0 1 EDAF CCN(CC)S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1 217985 OEGUANYMETVOEY-ZDUSSCGKSA-N 331.482 1.344 0 1 EDAF COCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C 2465436 NXCOSQGJEGSTLS-UHFFFAOYSA-N 327.384 1.797 0 3 EDAF CNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(=N)N)c2)cc1 28109104 VOGHIWPUMBUGEG-UHFFFAOYSA-N 347.400 1.523 0 1 EDAF CC(=O)N(CO)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 27883998 LQCCTTRZAHZHEQ-SFHVURJKSA-N 326.396 1.712 0 1 EDAF Oc1c[n+](-c2ccc(Cc3ccc(-[n+]4cc(O)on4)cc3)cc2)no1 103194421 QYJGTRJOHAQJJS-UHFFFAOYSA-P 338.323 1.218 0 1 EDAF CCCS(=O)(=O)Oc1ccc(S(=O)(=O)C[C@H]2CS2)cc1 66101961 FDPYTWXXVNVJLZ-LLVKDONJSA-N 336.456 1.694 0 1 EDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC[C@H]1[C@@H](CCO)[C@@H]23 2356515650 VLPKUNPUGRQDLV-JGAQIPAXSA-N 340.423 1.883 0 1 EDAF CCOc1c(Cn2ccnc2-c2ncccc2F)ncn2ncnc12 38342893 BRERERRFOARVJK-UHFFFAOYSA-N 339.334 1.969 0 1 EDAF CCN(CC)CCC(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1 72160924 LGFJGWVSRZGRHC-UHFFFAOYSA-N 348.495 1.225 0 1 EDAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2/C=C/C1=CCOC1=O 40565236 HGHDAOIFBYJURD-BESDKJSGSA-N 348.439 1.981 0 1 EDAF O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@H](O)[C@@H](/C=C/c3ccccc3)O2)O1 84154402 JKIRIPQYXPLBKK-SQXSGJHNSA-N 330.380 1.841 0 1 EDAF biogenic,in-vitro CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccc(F)cc1 96021234 GXFLFNSNUDTHGM-CYBMUJFWSA-N 347.433 1.636 0 3 EDAF Cc1ccc(C(=O)N2CCN3C[C@H](Oc4cccnc4)C[C@@H]3C2)cn1 299842324 FZNXFVGZJAHZJM-SJLPKXTDSA-N 338.411 1.763 0 1 EDAF Nc1cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c2ccccc2n1 587253450 IZDWHROZNPCWTI-UHFFFAOYSA-N 339.380 2.008 0 1 EDAF COc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cn1 586929297 DEXIXSFLFWDPQU-UHFFFAOYSA-N 332.385 1.399 0 1 EDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@H](O)[C@H](O)CO)N1 587827001 HTQFKCAMCXWCMG-ZZKLTDFHSA-N 348.212 1.268 0 1 EDAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccnc(N)c3[nH]2)cc1 586927729 XDERDXLUXMYAKA-UHFFFAOYSA-N 344.396 1.759 0 1 EDAF O=C(NCCc1cccs1)[C@]1(O)CCN(c2ccccc2)C1=O 147091190 FZATYXICMFSLHR-QGZVFWFLSA-N 330.409 1.575 0 1 EDAF CSCCCNC(=O)C[C@@H]1C(=O)NCCN1CCc1ccccc1 14959480 AJMUIXOCYCHLEJ-MRXNPFEDSA-N 349.500 1.289 0 1 EDAF