smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)N[C@H]1[C@@H](OCc2ccccc2Cl)O[C@@H](CO)[C@@H](O)[C@@H]1O 4855169 FFJVPDWMJKIMHU-JARUQAPTSA-N 345.779 -0.200 0 40 EBAB COC(=O)[C@@H](CSC)NC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O 17022696 YUMMIJKIJZBBFG-XRVBUDJMSA-N 327.362 -0.594 0 40 EBAB O=C(C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)NC1CC1 32096918 CAGWMLKMHPZNEJ-ZDUSSCGKSA-N 337.401 -0.156 0 40 EBAB COc1ccc(S(=O)(=O)N[C@H]2CCCCNC2=O)cc1C(N)=O 40527150 FVJDDUKQJUQPMJ-NSHDSACASA-N 341.389 -0.259 0 40 EBAB CCCN1CC[C@H](CNC(=O)NC2CCN(CC(N)=O)CC2)C1 71823335 VIGHNVZMHWQQDU-CYBMUJFWSA-N 325.457 -0.033 0 40 EBAB COC(=O)c1cc(S(=O)(=O)NC[C@@]2(CCO)CCOC2)cn1C 89754966 TVTQSWONCGMLRJ-CQSZACIVSA-N 346.405 -0.121 0 40 EBAB O=C(c1ccc(-n2cncn2)nn1)N1CCN(c2ncccn2)CC1 96097861 HXZPQBZSRPDOGR-UHFFFAOYSA-N 337.347 -0.190 0 40 EBAB CC(=O)CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253612019 IDONYWHRKBUDOR-QMHWVQJVSA-N 326.345 -0.613 0 40 EBAB endogenous,in-man Cc1cnn(CC(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 257237882 HIQHICBECOTIAM-XJKCOSOUSA-N 335.408 -0.978 0 40 EBAB CCOc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1 8849376 DJQPDBISBSGVCW-UHFFFAOYSA-N 331.332 -0.559 0 40 EBAB CN1CCN(C(C)(C)CNC(=O)[C@H]2CCCN2S(C)(=O)=O)CC1 42542138 RIGLUCZSJWBYFW-CYBMUJFWSA-N 346.497 -0.447 0 40 EBAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCc3cnc(C)nc3C2)C1=O 71859675 BODAYAYDQQDRNE-INIZCTEOSA-N 346.391 -0.105 0 40 EBAB Cn1cc(C(=O)Nc2nc3c(s2)CN(S(C)(=O)=O)CC3)nn1 77155418 JQGIOYLKAKRXMR-UHFFFAOYSA-N 342.406 -0.158 0 40 EBAB Cc1cnc(N2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@@H]3C2)nc1 96248726 YAHWJXXXCVWCCW-NEPJUHHUSA-N 327.410 -0.519 0 40 EBAB CC(C)NC(=O)N1C[C@@H]2[C@@H](C(=O)N(C)C)CCS(=O)(=O)[C@@H]2C1 96250930 OFNIFTWNUKMNND-QJPTWQEYSA-N 331.438 -0.072 0 40 EBAB NC(=O)[C@@H]1CNCCN1C(=O)CCS(=O)(=O)c1ccc(F)cc1 257292691 QMOXOGXPIFHTFZ-LBPRGKRZSA-N 343.380 -0.725 0 40 EBAB O=C(O)[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)CCO1 583650621 RNZBNOSENHAQAX-LBPRGKRZSA-N 332.316 -0.506 0 40 EBAB CC(=O)OC[C@]1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5664325 RNYYDTIQDTUDOI-MQYQWHSLSA-N 348.304 -0.937 0 40 EBAB COc1cc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc(OC)c1OC 12810621 WRIJSCLMAHDVMD-UHFFFAOYSA-N 349.343 -0.121 0 40 EBAB NC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)c(C(=O)O)c1 13251495 ZSUTYZBTUQJSKL-QUBYGPBYSA-N 332.309 -0.867 0 40 EBAB COCCN1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 48427551 IHQWLHKZXXANES-ZDUSSCGKSA-N 333.454 -0.409 0 40 EBAB COC(=O)N[C@H](CC(C)C)C(=O)NC[C@@](C)(O)CN1CCOCC1 76092353 MQQIQULPQWQCDL-CZUORRHYSA-N 345.440 -0.044 0 40 EBAB O=C(NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O)N1CCOCC1 77265465 JAOIWOGAFLCFMC-KFWWJZLASA-N 336.392 -0.659 0 40 EBAB biogenic,in-vitro O=C(NC[C@]1(O)CN(Cc2ccc(F)cn2)C[C@H]1O)c1cnccn1 257249582 JIZGACWYICDDJV-ZBFHGGJFSA-N 347.350 -0.652 0 40 EBAB O=S1(=O)C=C[C@@H](NC(=S)Nc2nc(O)c3nc[nH]c3n2)C1 575420277 BNHGYPTUKKRFSO-RXMQYKEDSA-N 326.363 -0.344 0 40 EBAB O=C(CN1CCOCC1)NC[C@@H]1C[C@H](F)CN1Cc1ncccn1 583624004 WHWABQNOBQNZAP-KBPBESRZSA-N 337.399 -0.163 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)c2ccc(CNC(N)=O)cc2)CC1 40476667 VKNZFESWWXNCKV-UHFFFAOYSA-N 340.405 -0.428 0 40 EBAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCCCNS(C)(=O)=O)CS2 58172933 HMAIVFZFQPCGBY-SKDRFNHKSA-N 335.451 -0.504 0 40 EBAB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1 96186238 INGVUJKYBRTWJC-VXGBXAGGSA-N 342.421 -0.180 0 40 EBAB CS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@@H]2CC(=O)N2CCOCC2)C1 96206042 LRXOGCKVFFIOLS-JHJVBQTASA-N 332.422 -0.468 0 40 EBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(OC)ccc3OC)C(=O)[C@@H]12 100559233 NQGHPPCPHMBYPL-MNOVXSKESA-N 333.300 -0.306 0 40 EBAB CC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)COC3=O)C2)c1 252538964 NNRRBANPBGESFC-UHFFFAOYSA-N 328.350 -0.184 0 40 EBAB CN(CC(N)=O)C[C@H]1CN(C(=O)NCC[C@@H]2CCCO2)CCO1 583614990 HXNQFUNLCKJBIL-STQMWFEESA-N 328.413 -0.617 0 40 EBAB CN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 11177765 UTGLBXNNOBGVRY-CYBMUJFWSA-N 337.401 -0.250 0 40 EBAB NS(=O)(=O)c1ccc(NC(=O)CSc2cnnc(O)n2)cc1 15859742 FNECJGJGVDLINB-UHFFFAOYSA-N 341.374 -0.045 0 40 EBAB O=C(CN1CCN(c2ncccn2)CC1)N[C@H]1CCCCNC1=O 40528222 FFUXKPFWABYRKO-ZDUSSCGKSA-N 332.408 -0.617 0 40 EBAB NC(=O)[C@H]1CC(C(=O)NC[C@@H]2COCCO2)=NN1c1ccccc1 54618352 XADFLJVFUYFZGA-TZMCWYRMSA-N 332.360 -0.362 0 40 EBAB C[C@]12CCC(=O)N1[C@H](C(=O)NCCCNS(C)(=O)=O)CS2 58172927 HMAIVFZFQPCGBY-CABZTGNLSA-N 335.451 -0.504 0 40 EBAB CNS(=O)(=O)c1ccc(CNC(=O)N(C)C[C@@H](O)COC)cc1 65444339 DEBBZDXNSZPXTG-GFCCVEGCSA-N 345.421 -0.257 0 40 EBAB C[C@H](O)CN1CCN(C(=O)CS(=O)(=O)C[C@@H]2CCCO2)CC1 71871500 VKZBNCOISKWWQK-STQMWFEESA-N 334.438 -0.895 0 40 EBAB CN(C)C(=O)COC[C@@H]1CC2(CCN(S(C)(=O)=O)CC2)CO1 96105958 KMJKEZUNBOBOFG-LBPRGKRZSA-N 334.438 -0.078 0 40 EBAB Cc1cnc(C(=O)N2C[C@H](NS(C)(=O)=O)[C@@H]3OCCC[C@@H]32)cn1 96185883 JYBUHTRNSZRVDW-AVGNSLFASA-N 340.405 -0.294 0 40 EBAB Cn1c(Cn2cc(I)cn2)cc(=O)n(C)c1=O 96413712 CDVFSQLAGSCILP-UHFFFAOYSA-N 346.128 -0.067 0 40 EBAB COc1ccc(C(=O)CN(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1OC 575424127 SDGQBGHQXZBMSN-WCQYABFASA-N 343.401 -0.024 0 40 EBAB Cc1cc(N(C)C)nc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)n1 1889096833 KDSCNMYVMBJKIM-UHFFFAOYSA-N 345.407 -0.023 0 40 EBAB O=C(c1cnc2n1CCN(S(=O)(=O)C1CC1)C2)N1CCOCC1 2055772664 LFARKQITRSAVIU-UHFFFAOYSA-N 340.405 -0.337 0 40 EBAB N=C(N)NCCC[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)O 2560746 IUTTZYBANFEHFK-NSHDSACASA-N 336.348 -0.324 0 40 EBAB in-vitro CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 3016153 SEZNVBDPSBRVHI-LBPRGKRZSA-N 341.389 -0.714 0 40 EBAB CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 4338717 SNTHDKSUBNNJPZ-SECBINFHSA-N 347.418 -0.653 0 40 EBAB COC(=O)[C@@]1(CO)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 19209077 XNGFUCSBJACJDJ-JRATXPSKSA-N 332.356 -0.226 0 40 EBAB CCOC(=O)[C@]1(CO)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 19529615 OALIPXYYNPHKMS-PFHKOEEOSA-N 348.355 -0.438 0 40 EBAB O=C(NCCN1CCOCC1)c1ccccc1CN1C(=O)CNC1=O 22690196 MYZJIXCYDXEJER-UHFFFAOYSA-N 346.387 -0.200 0 40 EBAB COc1ccc([C@@H](O)CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1 31567294 CXVAKPGSOZLJHK-ZDUSSCGKSA-N 333.344 -0.595 0 40 EBAB CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]12 100166170 QJGQQUSONIQTGS-GHMZBOCLSA-N 345.311 -0.147 0 40 EBAB N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)[C@H](Cc2cccn3nccc23)C1 257292508 QLWUEVDJNLPOGI-DYEKYZERSA-N 332.360 -0.502 0 40 EBAB Cc1cc(O)nc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1 257321880 WDQWIGMOVPYLKZ-JTQLQIEISA-N 339.377 -0.014 0 40 EBAB Cc1cc(C)n(C[C@H](NS(=O)(=O)c2cnn(C)c2C)C(=O)O)n1 568710050 LZWMWILIBBWNKP-NSHDSACASA-N 341.393 -0.026 0 40 EBAB Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)CCS(C)(=O)=O)C[C@H]3O2)n1 2055771921 JLQRGRQPMPUXMD-SDDRHHMPSA-N 343.405 -0.029 0 40 EBAB COC(=O)[C@@H](C(=O)C(=O)Nc1nnc(S)[nH]1)c1csc(N)n1 1627867 HJBOCSLWBMHNHH-SCSAIBSYSA-N 342.362 -0.404 0 40 EBAB NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)CN2CCOCC2)CC1 21433909 RKKFAXDTPFOMST-QGZVFWFLSA-N 346.431 -0.311 0 40 EBAB COCCn1nc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)ccc1=O 42032357 JRJAJPYNRHFWLJ-STQMWFEESA-N 338.408 -0.271 0 40 EBAB Cn1c(=O)ccn(CC(=O)Nc2cnn(C[C@H]3CCCO3)c2)c1=O 56951386 BOUTULLKMDPLJG-GFCCVEGCSA-N 333.348 -0.439 0 40 EBAB N[C@H](CCCCn1cc[n+](CCCC[C@@H](N)C(=O)O)c1)C(=O)O 59067650 MOISNZWLLXDVFT-CHWSQXEVSA-O 327.405 -0.060 0 40 EBAB O=S(=O)(N1CCOCC1)N1CCC[C@H]1c1cc(CCO)[nH]n1 72385323 OOZCRYHBIPBBJF-ZDUSSCGKSA-N 330.410 -0.342 0 40 EBAB Cn1nnnc1SCC(=O)Nc1cc(N2CCOCC2)ncn1 75166255 PJHQNUYYBVYMKG-UHFFFAOYSA-N 336.381 -0.433 0 40 EBAB Cc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)no1 257222205 DSJMVSBCKDUBBO-OCCSQVGLSA-N 338.389 -0.223 0 40 EBAB CNC(=O)[C@@H]1CN(S(=O)(=O)c2cn(C)nc2C)CCN1C(C)C 257230497 GCOJOBILOFZINV-LBPRGKRZSA-N 343.453 -0.442 0 40 EBAB CC(=O)N1CCN(C(=O)CNS(C)(=O)=O)C[C@@H]1c1ccccc1 257249711 JJKXQSCURPWMEY-CQSZACIVSA-N 339.417 -0.032 0 40 EBAB C[S@@](=O)C1(CNC(=O)C(=O)N2CCO[C@@]3(CCSC3)C2)CC1 519641171 DLIGAZACGQZDEX-WHEQGISXSA-N 346.474 -0.252 0 40 EBAB CC(C)(C)OC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1COCCO1 585126134 QBSIGNQPCCXABW-GHMZBOCLSA-N 349.405 -0.631 0 40 EBAB O=C(Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)c1ccccc1 4529552 BNXBRFDWSPXODM-QMPIGLIWSA-N 347.327 -0.893 0 40 EBAB COCCNC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 36022383 ZWPKWPGNQVCBAM-UHFFFAOYSA-N 344.389 -0.111 0 40 EBAB O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O 45096208 PQOASGXUYFVHDO-VIFPVBQESA-N 349.372 -0.377 0 40 EBAB O=C(COCc1ccccc1)NCC(=O)N[C@@H]1CCS(=O)(=O)C1 58278353 XSZICUJNFJHKKT-CYBMUJFWSA-N 340.401 -0.377 0 40 EBAB Cn1nc(C(=O)N2CCN(C[C@H](O)c3ccco3)CC2)ccc1=O 85436713 XDWWQYLUZXOEIJ-ZDUSSCGKSA-N 332.360 -0.135 0 40 EBAB C[C@@H](NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)c1nncn1C 89913914 NNIJLZNMXRCJMC-ZJUUUORDSA-N 330.414 -0.401 0 40 EBAB CC(C)NC(=O)N1CCN(S(C)(=O)=O)C[C@]2(CC(=O)N(C)C2)C1 96036120 GWIDLPQQBQLFPW-AWEZNQCLSA-N 346.453 -0.470 0 40 EBAB Cn1nccc1-c1nnn2c1CO[C@H](CNS(=O)(=O)C1CC1)C2 96199228 RYGJLVDQBYMOMC-SECBINFHSA-N 338.393 -0.341 0 40 EBAB CN(C)C(=O)N1CCN(Cc2cnn(C)c2)C[C@@]2(CNC(=O)C2)C1 97952718 KNYMOWBRKPJJGR-MRXNPFEDSA-N 334.424 -0.274 0 40 EBAB CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)CCC(=O)O)C[C@@H]2O 257236264 HBJUXVIPEGYESK-GWCFXTLKSA-N 334.394 -0.761 0 40 EBAB CCCc1nnsc1C(=O)N1CCN(C(C)=O)C[C@H](C(N)=O)C1 257338855 YZERKAIREVBNQQ-JTQLQIEISA-N 339.421 -0.104 0 40 EBAB Cc1cc(C(F)(F)F)nn1CCC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O 585285629 PPJVIFVXICRAPH-LNLATYFQSA-N 337.298 -0.163 0 40 EBAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O 1731767 HGTVLMHRWVJWOV-MWLCHTKSSA-N 337.332 -0.254 0 40 EBAB NC(=O)c1ccc(-c2ccc(C(N)=O)c(C(N)=O)c2)cc1C(N)=O 3145175 YEHYDVISUFSQON-UHFFFAOYSA-N 326.312 -0.251 0 40 EBAB O=C(Cn1ncc2ccccc2c1=O)NC[C@@H]1CCS(=O)(=O)C1 44724585 YKUOMLYKMDEJNW-NSHDSACASA-N 335.385 -0.053 0 40 EBAB C[C@H](C(=O)N1CC(S(=O)(=O)N2CCOCC2)C1)n1cccn1 95999301 YOUAPIBFOVVHSM-LLVKDONJSA-N 328.394 -0.683 0 40 EBAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2N1S(C)(=O)=O 96182843 CUIBMQZUAMLOIB-BNOWGMLFSA-N 338.433 -0.338 0 40 EBAB NC(=O)[C@H]1CN(C(=O)c2cccc(O)n2)CCN(C2CCOCC2)C1 257238864 HMVXDSKDPPUVGT-GFCCVEGCSA-N 348.403 -0.175 0 40 EBAB CC(=O)N[C@H]1CC2(CCN(C(=O)CCC(=O)O)CC2)OC[C@]1(C)O 257339905 ZDQHFYOSMVBACU-WFASDCNBSA-N 342.392 -0.112 0 40 EBAB Cc1nn(C)cc1S(=O)(=O)N1CC[C@@](O)(CN2CCOCC2)C1 257340251 ZFEYSBOKSPEUKC-CQSZACIVSA-N 344.437 -0.814 0 40 EBAB CCS(=O)(=O)NCC(=O)N1C[C@@H](Nc2ncccn2)[C@H](C)C1 1091029292 ZNIICRXDEGMRAC-GHMZBOCLSA-N 327.410 -0.325 0 40 EBAB Cc1nc(CN2CCO[C@H]3CN(C(=O)Cn4cnnn4)C[C@@H]32)cs1 2056224709 QOFKFHRRSPRVLT-STQMWFEESA-N 349.420 -0.450 0 40 EBAB O=c1nc(N2CCCCCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5496472 ONORGKMFEQHSKX-GHYVTOPFSA-N 325.365 -0.765 0 40 EBAB CCNC(=O)CNC(=O)CN1C[C@H](C(=O)NC)Oc2ccccc21 7255400 RCJYLTRGBHOFGC-CYBMUJFWSA-N 334.376 -0.748 0 40 EBAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)NC[C@@H](C)O 13689820 UZIAGQDQODOJLR-MRVPVSSYSA-N 340.332 -0.074 0 40 EBAB C[C@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23 59817010 QVCMHGGNRFRMAD-QUEVIFFYSA-N 325.361 -0.393 0 40 EBAB in-man O=C(CNC(=O)N1CCN(c2ncccn2)CC1)NC[C@@H]1CCCO1 72406401 YCNAUMXWXKCXTE-ZDUSSCGKSA-N 348.407 -0.397 0 40 EBAB Nc1cc(S(=O)(=O)CCOS(=O)(=O)O)ccc1C(=O)O 90398593 QTRADYGBHHFTDZ-UHFFFAOYSA-N 325.320 -0.440 0 40 EBAB Cn1c(C(=O)N2CCO[C@@H](c3cnccn3)C2)cc(=O)n(C)c1=O 257206453 BDNATPIKAVVRCL-GFCCVEGCSA-N 331.332 -0.912 0 40 EBAB COCCN1C(=O)CO[C@@H]2CCN(C(=O)c3ccnc(C)n3)C[C@@H]21 257335470 YKGJJAPFGZQUBU-UONOGXRCSA-N 334.376 -0.127 0 40 EBAB O=C(NC[C@]1(O)CN2CCC1CC2)c1ccc(-n2ccnc2)nn1 568291392 IFVHFARVNCHUPO-INIZCTEOSA-N 328.376 -0.151 0 40 EBAB CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]12 522815 QJGQQUSONIQTGS-MNOVXSKESA-N 345.311 -0.147 0 40 EBAB Nc1ncnc2c1nc(Br)n2[C@@H]1C[C@H](O)[C@H](CO)O1 4608001 NJBIVXMQFIQOGE-ZLUOBGJFSA-N 330.142 -0.188 0 40 EBAB Cn1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cn1 12849427 ZHIRTJNHWKJRDS-UHFFFAOYSA-N 338.345 -0.137 0 40 EBAB NC(=O)c1ccccc1C(=O)Nc1nnc(S(N)(=O)=O)s1 16449211 YUNLWLCXPZGFQD-UHFFFAOYSA-N 327.347 -0.463 0 40 EBAB COC(=O)/C=c1\sc2n(c1=O)CN(CCc1ccccc1)CN=2 19859376 PZBNKKRKWIUKSM-LCYFTJDESA-N 331.397 -0.044 0 40 EBAB CCNc1nc(NCC)nc(Oc2ccc(=O)n(CC(N)=O)n2)n1 27679534 PLAQNYURIWITOV-UHFFFAOYSA-N 334.340 -0.431 0 40 EBAB CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 34878985 UVJNNAAYYWVBDM-UHFFFAOYSA-N 340.405 -0.563 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)NCCNc2cnccn2)n(C)c1 47492663 MDLULPRUPDMZSE-UHFFFAOYSA-N 338.393 -0.435 0 40 EBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCCCN1CCOCC1 48285212 DWUCXTISBRHSDB-CYBMUJFWSA-N 333.454 -0.361 0 40 EBAB COCCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccn1 253472874 QGBJTXPGMOINCM-UHFFFAOYSA-N 343.405 -0.176 0 40 EBAB O=C(NC[C@]1(O)CCN(c2ncccn2)C[C@H]1O)c1cscn1 1848356299 IGSCHFNPWVZALT-BXUZGUMPSA-N 335.389 -0.335 0 40 EBAB CCS(=O)(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)NC)CC1 2055745886 LZVUJXKFJCSCNX-UHFFFAOYSA-N 329.426 -0.816 0 40 EBAB C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)C1 245701 AJHXRHYBJDHPRB-JTQLQIEISA-N 348.407 -0.849 0 40 EBAB O=C([C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1)N1CCOCC1 8298035 ICCDSWRSQYGCNP-IMJJTQAJSA-N 349.435 -0.618 0 40 EBAB biogenic,in-vitro 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CN(C)Cc1nnn2c1CN(C(=O)Cn1ccccc1=O)CCC2 1565547722 MSJSTNOGMFNBSY-UHFFFAOYSA-N 330.392 -0.066 0 40 EBAB Cc1csc2nc(O)c(C(=O)NCCN3CCOCC3)c(=O)n12 22852904 MFTAQTMVZMWDPS-UHFFFAOYSA-N 338.389 -0.168 0 40 EBAB CS(=O)(=O)N1CCC(C(=O)NCc2nnc3n2CCC3)CC1 42648749 ASQUHUHKLDDJMC-UHFFFAOYSA-N 327.410 -0.488 0 40 EBAB O=C(NCc1ccoc1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 45835990 ZJMNPCBCGKBMPC-NEPJUHHUSA-N 326.374 -0.069 0 40 EBAB COC[C@H](C)NC(=O)CN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 76055433 UDGLVUOGQYOVOF-DZKIICNBSA-N 340.468 -0.378 0 40 EBAB COCC(=O)NCc1cccnc1N1CCN(C(=O)COC)CC1 83897820 MEKGUYSMIIIXSG-UHFFFAOYSA-N 336.392 -0.361 0 40 EBAB Cc1cnn(CCC(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)c1 95999314 FNSPEYBUGAWCKT-UHFFFAOYSA-N 342.421 -0.546 0 40 EBAB O=S(=O)(C1CC1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206911234 CRNFGUMNXPBGBI-UHFFFAOYSA-N 335.393 -0.329 0 40 EBAB Cc1nnc2ccc(N3CC(N(C)c4nccn(C)c4=O)C3)nn12 585606916 KJTBWKGUWOGYPS-UHFFFAOYSA-N 326.364 -0.149 0 40 EBAB Cn1c(CN2C(=O)c3ccccc3S2(=O)=O)cc(=O)n(C)c1=O 11215609 GRGHSQXJUUXRQB-UHFFFAOYSA-N 335.341 -0.571 0 40 EBAB Cc1ccc(C(N)=O)c(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 40479797 CEARWDGTFLSANO-JTQLQIEISA-N 326.374 -0.224 0 40 EBAB CCOC[C@@H](O)CN1CCN(C(=O)CN2CCCCCC2=O)CC1 71881988 KEPYHWLQDDPCSF-HNNXBMFYSA-N 341.452 -0.069 0 40 EBAB O=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCCc2c1cnn2CCO 89764995 PCNAXMDBTPGIBC-CMPLNLGQSA-N 342.421 -0.261 0 40 EBAB CC(C)N(CCCNC(=O)CN1CCN(C)C[C@@H]1C)S(C)(=O)=O 89939004 MCZDEYMSCHRQCX-AWEZNQCLSA-N 348.513 -0.201 0 40 EBAB CC(=O)NC[C@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C[C@H]1O 257296541 RDGLRAXISPTYPU-CZUORRHYSA-N 334.376 -0.572 0 40 EBAB O=S(=O)(NC[C@@H](N1CCOCC1)C(F)(F)F)[C@H]1CCOC1 329082699 SJCOWKXDFKDIHT-VHSXEESVSA-N 332.344 -0.042 0 40 EBAB OC[C@@H](O)[C@H]1OCCCCCCN(Cc2cc[nH]n2)C[C@H](O)[C@H]1O 2037971349 TUYGQXMPJJZGMP-ZJIFWQFVSA-N 343.424 -0.754 0 40 EBAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1 5863475 VHZAXZRYQZEPCK-UHFFFAOYSA-N 329.359 -0.032 0 40 EBAB Cc1cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1CC(C)C 9059535 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CNC(=O)CN1CCOC[C@]2(C1)CN(Cc1ccn(C)n1)CCO2 96076654 NOYXCKPVMBWMQL-MRXNPFEDSA-N 337.424 -0.931 0 40 EBAB Cn1ncc2c(=O)n(CCC(=O)N[C@H]3CCc4nccn4C3)cnc21 97197655 OYMDAUWBRBZZOL-NSHDSACASA-N 341.375 -0.152 0 40 EBAB CCNC(=O)N[C@H]1CN([C@H](C)C(=O)NC(=O)NC(C)C)C[C@@H]1OC 106798090 GVLCCWZMPLIFJO-WOPDTQHZSA-N 343.428 -0.373 0 40 EBAB O=S1(=O)CC[C@H](N(C[C@H](O)CO)S(=O)(=O)c2ccccc2)C1 575420932 FRSHNIGXYGUWMS-RYUDHWBXSA-N 349.430 -0.782 0 40 EBAB CNC(=O)CC[C@@]1(OC)CCCN(C(=O)Cn2cccnc2=O)C1 585278587 UZCJCPLEVCSGRL-INIZCTEOSA-N 336.392 -0.223 0 40 EBAB O=C([C@@H]1CCOC1)N1CCO[C@]2(COCCN(c3cnccn3)C2)C1 1565555646 FKMVNARGUBTOAR-PBHICJAKSA-N 348.403 -0.053 0 40 EBAB CC(C)N1CCn2nnc(CNC(=O)c3cccn(C)c3=O)c2C1=O 1565556281 AZTXYXCGQJECFG-UHFFFAOYSA-N 344.375 -0.229 0 40 EBAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 104956 UTBWZDLYARDESN-MBJXGIAVSA-N 331.752 -0.338 0 40 EBAB biogenic NC(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 6383140 WOZWVVPGAZHBAJ-UHFFFAOYSA-N 330.344 -0.586 0 40 EBAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCNC1=O 9501799 ACNWQOQBSOAEHA-DTWKUNHWSA-N 326.382 -0.116 0 40 EBAB Cn1c(=O)ccn(CC(=O)NCCc2ccc3c(c2)OCO3)c1=O 32713623 NMQTZORGPUARDS-UHFFFAOYSA-N 331.328 -0.365 0 40 EBAB C[C@@H](O)CN1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1 71871171 UUAWUZODLWWVIO-ZBFHGGJFSA-N 344.419 -0.018 0 40 EBAB CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)C1 95953203 RHMFEFFUBOEKLU-SNVBAGLBSA-N 328.394 -0.587 0 40 EBAB CN(C)S(=O)(=O)N1Cc2nnn(C)c2[C@H](COCC2CC2)C1 96045481 GIPFNAQWPCCRAY-NSHDSACASA-N 329.426 -0.053 0 40 EBAB Cc1cc([C@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)nc(C)n1 257292749 QMUQGBVNNPIBJF-GFCCVEGCSA-N 328.394 -0.457 0 40 EBAB Cc1ccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cnccn3)C2)cn1 257323399 WJZGJYIOIDQGCB-WBVHZDCISA-N 343.387 -0.482 0 40 EBAB OC[C@@H]1O[C@H](n2c(N3CCOCC3)nc3ccccc32)[C@@H](O)[C@@H]1O 4824394 WVZZEQRFPCAVED-XGUBFFRZSA-N 335.360 -0.516 0 40 EBAB OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@H]1O 22061802 CAGLGYNQQSIUGX-JDTTZNEISA-N 347.331 -0.357 0 40 EBAB in-vitro O=c1nc(NCCc2ccccc2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 59144074 SSTOCOHQPICFKY-UKMLZYKCSA-N 347.371 -0.491 0 40 EBAB NC(=O)CN1CCCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CC1 71825135 ACSUBOHGTFGTSX-CQSZACIVSA-N 346.435 -0.287 0 40 EBAB Cn1cc(C(=O)N2CCOC[C@@H](Cc3cc(C(N)=O)ncn3)C2)cn1 72388316 YGELVQCSXSWYDI-NSHDSACASA-N 344.375 -0.360 0 40 EBAB CNCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O 91663410 GVVPBJKBFYZNFQ-UHFFFAOYSA-N 341.437 -0.736 0 40 EBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CCn2nccc2C)C1 257336444 YOLHQTVYCJHQEG-AWEZNQCLSA-N 335.408 -0.365 0 40 EBAB O=C1COC(=O)N1CCNS(=O)(=O)c1cccc2nsnc12 575617428 AGVKTGAZVXYBGJ-UHFFFAOYSA-N 342.358 -0.052 0 40 EBAB O=C1COc2ccc(S(=O)(=O)NCCN3CCCC3=O)cc2N1 12187959 PUMKXZQPVXEUFD-UHFFFAOYSA-N 339.373 -0.082 0 40 EBAB C[C@@H](Oc1ccccc1C(N)=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 15366343 BCUTVZSLUINVLI-NXEZZACHSA-N 326.374 -0.144 0 40 EBAB C[C@H]1C[C@H]1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 46407770 VAQLKFZGHRLUMA-QWHCGFSZSA-N 330.454 -0.721 0 40 EBAB NS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCCNC2=O)cc1 69538592 LEEPPWXQEOAWBK-GFCCVEGCSA-N 341.389 -0.502 0 40 EBAB C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23 90662319 QVCMHGGNRFRMAD-BRVNSFEWSA-N 325.361 -0.393 0 40 EBAB endogenous,in-man CC(C)NC(=O)N1CCN(S(C)(=O)=O)C[C@@]2(CNC(=O)C2)C1 96036022 BLYAZOIWYPICOG-ZDUSSCGKSA-N 332.426 -0.812 0 40 EBAB N[C@@H](CCC(=O)N1C[C@@H](O)[C@@H](Cc2ccc3nccn3c2)C1)C(=O)O 257213579 CIEVIEUGPGAQLA-MELADBBJSA-N 346.387 -0.112 0 40 EBAB O=C(CCCN1C(=O)CNC1=O)N1CC[C@](O)(CN2CCCC2)C1 257249759 JJQMCEXRPUYOJH-INIZCTEOSA-N 338.408 -0.622 0 40 EBAB COCC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2ccccc2)nn1 1549159263 ZKDAJMLPCCNLPW-SQWLQELKSA-N 332.360 -0.164 0 40 EBAB O=C(CN1CCO[C@H](C(=O)N2CCCCC2)C1)NC[C@@H]1CCCO1 1888921930 CGKCBIVGADLHTE-GJZGRUSLSA-N 339.436 -0.005 0 40 EBAB CCOC(=O)CNC(=O)CSc1nnc(-c2cccnc2)n1N 16755906 VVPLPKUBHDZKGX-UHFFFAOYSA-N 336.377 -0.175 0 40 EBAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cn2ccccc2=O)C1 41165897 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JIZHVJUCQJJJBX-MRVPVSSYSA-N 334.375 -0.571 0 40 EBAB Cn1c(=O)ccn(CC(=O)N2CCCC[C@@H]2Cn2cccn2)c1=O 69929952 OLSFHHZXJHXFBF-CYBMUJFWSA-N 331.376 -0.175 0 40 EBAB CN(C)S(=O)(=O)N1CCN(Cn2nc3c(cc2=O)CCC3)CC1 79476635 WRWIHELULHTBBB-UHFFFAOYSA-N 341.437 -0.887 0 40 EBAB Cc1nnc2ccc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nn12 95478442 BJRDNRCDMKJSBB-VIFPVBQESA-N 341.418 -0.172 0 40 EBAB CN1CCO[C@@H](CNS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C1 96005434 WIWYLCLREUHTTF-ZDUSSCGKSA-N 345.465 -0.363 0 40 EBAB Cc1cc(C(=O)N[C@@H]2C[C@H](Cn3cc(C4CC4)nn3)[C@@H](O)[C@H]2O)no1 225497910 CWCWLFDDAKJOFP-FKGLVLAHSA-N 347.375 -0.008 0 40 EBAB biogenic,in-vitro CN(C)C(=O)[C@H]1CN(Cc2nccn2C)CCN(S(C)(=O)=O)C1 257245558 IQCDKAZZGMTVNS-LBPRGKRZSA-N 343.453 -0.798 0 40 EBAB CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2ccccc2Cl)C[C@H]1O 257247041 IXCZZKWMNHBEHV-YPMHNXCESA-N 348.808 -0.563 0 40 EBAB Cn1nccc1C(=O)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257252912 JWQQHARUXSQCTA-IAQYHMDHSA-N 333.348 -0.479 0 40 EBAB 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C[C@@H]1CN(CCNC(=O)NC[C@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 107573896 DXHCMKNQTNTFAP-JHJVBQTASA-N 333.454 -0.171 0 40 EBAB COc1nccn2c(CNC(=O)Cn3cnc(C)c(C)c3=O)nnc12 244970212 HODLXRBSNGHDIW-UHFFFAOYSA-N 343.347 -0.377 0 40 EBAB Cn1cc(C(=O)N2C[C@@H]3OCC(=O)N(C4CCOCC4)[C@H]3C2)cn1 257291355 QGPKZKHUBLTBFN-KBPBESRZSA-N 334.376 -0.349 0 40 EBAB CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1 20464806 SXTRNCRRISSHPG-VSZNYVQBSA-N 335.448 -0.141 0 40 EBAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCNC(=O)C2)c1 23418667 OMSHDPOEYHPBOT-UHFFFAOYSA-N 339.417 -0.070 0 40 EBAB CC(=O)N1CCC(NC(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 43879454 PBSSOXUPBIUYHC-UHFFFAOYSA-N 346.453 -0.280 0 40 EBAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCN1CCOCC1 69416434 GMSLKOYIFKXDLZ-ZDUSSCGKSA-N 333.454 -0.361 0 40 EBAB Cn1c(=O)c2cc(C(=O)N3CCN(C4CC4)CC3)cnc2n(C)c1=O 71836698 CZZPREYEWJCCHE-UHFFFAOYSA-N 343.387 -0.448 0 40 EBAB Cn1cccc1CNC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 75354763 QZMZEWDMHKBEHX-CQSZACIVSA-N 334.420 -0.178 0 40 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CN(CC(=O)NCCn1ccc(-c2cnccn2)n1)S(C)(=O)=O 253472007 HTQYDTZRQWGPMP-UHFFFAOYSA-N 338.393 -0.652 0 40 EBAB Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C 253473867 ZJUHEHVWNUIINT-UHFFFAOYSA-N 336.439 -0.615 0 40 EBAB CC(=O)N1CCN([C@@H]2CN(C(=O)/C=C/c3cccnc3)C[C@H]2O)CC1 257211197 BXWBIHMKXSZGFM-ADDHZHGLSA-N 344.415 -0.169 0 40 EBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3n[nH]c4c3CCC4)C2)CN1C 575406355 XEMZTBJBKBKLBU-GFCCVEGCSA-N 333.392 -0.830 0 40 EBAB CN1CCO[C@H](C(=O)NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)C1 583623171 YQRGDOOYWDPJEH-KKUMJFAQSA-N 337.399 -0.164 0 40 EBAB COCC(=O)N1C[C@@H]2COCCN2C2(CN(Cc3cnc[nH]3)C2)C1 604381972 XDWCMVOWSNSYTR-CQSZACIVSA-N 335.408 -0.847 0 40 EBAB biogenic,in-vitro O=S(=O)(N1CCOCC1)N1C[C@H]2CN(c3cnccn3)C[C@@H]2C1 1888881919 POSJMHHNCRWGBY-CHWSQXEVSA-N 339.421 -0.578 0 40 EBAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O 2635596 WWZYSTCWEPOXJC-UHFFFAOYSA-N 335.291 -0.155 0 40 EBAB OC[C@@H](O)[C@H](O)[C@@H](O)c1cnn(-c2ccc(Br)cc2)n1 4982799 BRYSHADMCIWTPN-WOPDTQHZSA-N 344.165 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Nc1nc(Cl)c2nc(Cl)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 5004680 LFTLJHWBLHEIBH-AJFJRRQVSA-N 336.135 -0.673 0 40 EBAB CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(C(N)=O)cc2)C1=O 12751747 MXHZLWZRGPSALU-NSHDSACASA-N 339.373 -0.359 0 40 EBAB CN1CCN([C@@H]2[C@@H](O)[C@H](NCc3cccn3C)[C@H]3CO[C@@H]2O3)CC1 20463868 UVNLNOCNJYUFFM-OVYGPGRDSA-N 336.436 -0.785 0 40 EBAB biogenic,in-vitro COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCn1c(C)csc1=O 25022990 GTMBADWAMPUDIF-SNVBAGLBSA-N 341.389 -0.502 0 40 EBAB CNC(=O)c1cc(S(=O)(=O)N2C[C@H](C(N)=O)CC[C@H]2C)cn1C 56100473 OCOKZZXERMTPBA-NXEZZACHSA-N 342.421 -0.341 0 40 EBAB C[C@H]1CN(C(=O)CN2CCCC[C@@H]2CNS(C)(=O)=O)CCO1 65576868 WTESZODIGHRRCF-QWHCGFSZSA-N 333.454 -0.363 0 40 EBAB CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN2CCC1CC2 252479754 BMJZQXHMAXTZCF-NEPJUHHUSA-N 340.424 -0.068 0 40 EBAB O=C(CCCn1cncn1)NC[C@@]1(O)CCCN(c2cnccn2)C1 257306432 SUGNWLNSLMKHLG-INIZCTEOSA-N 345.407 -0.004 0 40 EBAB NCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 575421549 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COC(=O)CN(CCN1CCOCC1)Cn1ncn(C)c1=S 75148688 ZXMXIJIVJRNLOU-UHFFFAOYSA-N 329.426 -0.284 0 40 EBAB CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]2O1 225513775 KDSQYJRKKPZTGS-PRSHDEELSA-N 343.424 -0.106 0 40 EBAB biogenic,in-vitro CNC(=O)[C@@H]1CN(C(=O)CNC(C)=O)CCN1CCc1ccccc1 257251751 JSBOZZUUCJCYFN-INIZCTEOSA-N 346.431 -0.376 0 40 EBAB CC(C)(C)OC(=O)N1CC[C@@](O)(CN2CCO[C@H](C(N)=O)C2)C1 585090658 KPLCNVIZONJSQZ-XHDPSFHLSA-N 329.397 -0.456 0 40 EBAB Cn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5001064 PYEMUWJSFUDIIY-UHFFFAOYSA-N 338.345 -0.137 0 40 EBAB CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccon2)CC1 14897712 RWQTUMXRGJCVEG-UHFFFAOYSA-N 331.350 -0.172 0 40 EBAB Cn1nccc1C1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 65479672 BKMHXQTYWBXJBU-CYBMUJFWSA-N 340.449 -0.097 0 40 EBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)NCc2cccnc2)C1 96207808 DLUSFRFXQZNXLO-TZMCWYRMSA-N 325.390 -0.394 0 40 EBAB CC[C@@H](C)C[C@@H](NC(=O)COCCO)C(=O)OCCOCC(=O)O 725397222 SWNWECZLMBLCKP-VXGBXAGGSA-N 349.380 -0.439 0 40 EBAB Cn1nccc1CN1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 2037823854 MFYVYWXXABHXMA-KBPBESRZSA-N 328.438 -0.219 0 40 EBAB O=C(Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1 4529550 BNXBRFDWSPXODM-XTWPYSKKSA-N 347.327 -0.893 0 40 EBAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O 4683325 BQGDMTJDXUMPOE-SRVKXCTJSA-N 334.277 -0.571 0 40 EBAB CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)NCCCO 4855130 CDBBCNYRIPMPAE-ONYIWYLUSA-N 331.365 -0.119 0 40 EBAB COC[C@H](C)NC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C 7785712 NKUMXDMEUNZYON-VIFPVBQESA-N 332.426 -0.099 0 40 EBAB CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1ccc(=O)n(C)c1=O 32710686 ZBFLMSOEIKAZSD-UHFFFAOYSA-N 331.328 -0.066 0 40 EBAB C[C@H](NC(=O)C1CCCC1)C(=O)N1CCN(S(C)(=O)=O)CC1 48293268 UXZBWIXLRVKEJP-NSHDSACASA-N 331.438 -0.215 0 40 EBAB Cn1cc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cn1 71288854 HPGUIFKPCMWJNW-JTQLQIEISA-N 339.377 -0.476 0 40 EBAB Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCN(C4CC4)CC3)nc21 71837395 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EBAB C[C@H](O)Cn1c(NCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C 4370891 CCIZUEDUNHUIBC-JTQLQIEISA-N 344.375 -0.178 0 40 EBAB Cc1ncncc1C(=O)N1CCO[C@](C)(C(=O)N2CCOCC2)C1 19746957 POXWDYJTXCNYIB-INIZCTEOSA-N 334.376 -0.125 0 40 EBAB CN(CC(=O)NC1CC1)C(=O)CN1CCN(C[C@@H]2CCCO2)CC1 22794586 YEZYFWRZXLDECB-HNNXBMFYSA-N 338.452 -0.480 0 40 EBAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCNc1ncccn1 47104965 VGTHFIVOXABYSX-UHFFFAOYSA-N 340.343 -0.292 0 40 EBAB CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 69969698 RRCYGJUAZVIRHI-KGLIPLIRSA-N 347.481 -0.427 0 40 EBAB CS(=O)(=O)NC[C@@H]1CN(C(=O)c2cocn2)Cc2ccnn21 247537031 QTPKIDHDMAEMCV-SNVBAGLBSA-N 325.350 -0.383 0 40 EBAB COc1ccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)cc1 575424427 AGBHBNYTJBNNKU-NSHDSACASA-N 348.446 -0.168 0 40 EBAB CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2N1S(C)(=O)=O 1565551444 NLRFIDQSJNAEDM-LPEHRKFASA-N 333.385 -0.905 0 40 EBAB O=C(O)COc1nc(N2CCOCC2)nc(N2CCOCC2)n1 54541 QIKBUNVPAMHPGJ-UHFFFAOYSA-N 325.325 -0.992 0 40 EBAB CNC(=O)CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 4171576 DGTZDQLJKGOBDZ-TUTUZKQUSA-N 344.364 -0.755 0 40 EBAB CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1 11852654 ORMCLWSFCWYALT-DGADGQDISA-N 325.361 -0.429 0 40 EBAB O=C(c1cnn2cccnc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 44604759 QHYVKPGLHBAIGD-LBPRGKRZSA-N 349.416 -0.326 0 40 EBAB O=C(CN[C@@H]1CCc2ncnn2C1)N1CCN(c2ncccn2)CC1 69769868 XXVBEKUWTNLCTH-CYBMUJFWSA-N 342.407 -0.679 0 40 EBAB CCN1CCN(S(=O)(=O)c2cnccc2N2CCNCC2)CC1 72210668 RTKGLXKDLJWRDV-UHFFFAOYSA-N 339.465 -0.183 0 40 EBAB CS(=O)(=O)N1CC[C@H]2[C@H](CC(=O)N3CCOCC3)OC[C@H]2C1 96208139 LRXOGCKVFFIOLS-UPJWGTAASA-N 332.422 -0.468 0 40 EBAB CCN(C(=O)CN1CCn2ccnc2C1)[C@H]1CCS(=O)(=O)C1 97201558 UKFJGCRGFTVQQD-LBPRGKRZSA-N 326.422 -0.266 0 40 EBAB CS(=O)(=O)NC[C@@H]1CN(C(=O)Cc2ccccn2)Cc2ccnn21 247527574 NQIPBDCLWWIPNO-CQSZACIVSA-N 349.416 -0.047 0 40 EBAB CC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@H]1O 257239198 HOIGADSLJDNZAT-AAXDQBDMSA-N 334.380 -0.546 0 40 EBAB Cc1cn([C@H]2CCN(C(=O)c3ccncn3)C[C@]2(C)O)c(O)nc1=O 257275184 NOGSHNBKWZYKKZ-LRDDRELGSA-N 345.359 -0.114 0 40 EBAB C[C@@H](O)CNS(=O)(=O)C[C@H]1CCCN(C(=O)C2CCOCC2)C1 521396695 PTLDKYDRNJKVRY-OLZOCXBDSA-N 348.465 -0.048 0 40 EBAB Cn1cc(-c2noc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)n2)cn1 575608906 WIZHNLKAMVFCML-MRVPVSSYSA-N 325.350 -0.479 0 40 EBAB OC[C@@H](O)[C@H]1OCCCCCCN(Cc2cn[nH]c2)C[C@@H](O)[C@H]1O 643586493 HTULELWUGZQPHD-KLHDSHLOSA-N 343.424 -0.754 0 40 EBAB NC(=O)c1ccc(C(=O)N2CC(NC(=O)CCc3cnc[nH]3)C2)nc1 1530499033 DMWNTOUCKNPHCK-UHFFFAOYSA-N 342.359 -0.523 0 40 EBAB CNC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)NCCc1cnn(C)c1)C2 1548453496 LWLZKNNJALAERW-XJKSGUPXSA-N 335.408 -0.243 0 40 EBAB CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)c1cnn(C)c1)CCO2 2037984843 PMPJJDLKARYDLZ-MRXNPFEDSA-N 336.392 -0.102 0 40 EBAB O=C(O)C[C@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 2128374 JDRQCDHGOITSPK-JTQLQIEISA-N 349.299 -0.876 0 40 EBAB biogenic Cc1cc(NC(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)no1 12532417 PRDYFCFTJGFKJZ-QMMMGPOBSA-N 332.320 -0.070 0 40 EBAB COC(=O)CSCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 21990840 CFHLUKOGLGTOFR-UHFFFAOYSA-N 346.430 -0.101 0 40 EBAB CS(=O)(=O)NCCNC(=O)NCCc1ccc2c(c1)OCCO2 29727794 WVEQWQDKUSOCFA-UHFFFAOYSA-N 343.405 -0.151 0 40 EBAB CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ncnc3c2cnn3C)CC1 44895972 NPTJDVGNQKDJHG-SNVBAGLBSA-N 346.395 -0.671 0 40 EBAB CCCCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260116 LDGBLQCFKDRWHC-UHFFFAOYSA-N 348.407 -0.108 0 40 EBAB Cc1cc(NCc2cc(=O)n(C)c(=O)n2C)ccc1-n1cnnn1 75094687 IUMZORDPTCVHEN-UHFFFAOYSA-N 327.348 -0.020 0 40 EBAB CCOC(=O)c1cccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2CO)c1 95454473 WRBWAKHQTYRLRV-VXGBXAGGSA-N 329.374 -0.021 0 40 EBAB C[C@H]1CN(C[C@@H](O)CN2CCC(N3CCNC3=O)CC2)C[C@@H](C)O1 106864297 SSGZCJKXRZAQRR-LZWOXQAQSA-N 340.468 -0.054 0 40 EBAB O=C(C1=NO[C@@H]2CN(C(=O)C3CC(F)C3)C[C@H]12)N1CCOCC1 1565546902 GVPHUYWCZINLSJ-MMVSWEMESA-N 325.340 -0.194 0 40 EBAB CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@@H](O)[C@H]1O 8624250 KNBSHVDHOLHBPL-UZGDPCLZSA-N 326.349 -0.587 0 40 EBAB biogenic,in-vitro C[C@H]1CCCN(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)C1 24750152 DNDDNOZYTJUFHY-ZDUSSCGKSA-N 344.481 -0.141 0 40 EBAB Cn1c(=O)ccn(CC(=O)N[C@H]2CCCN(c3ncccn3)C2)c1=O 40553746 XXPSXINEYYRVOM-LBPRGKRZSA-N 344.375 -0.878 0 40 EBAB C[C@@H]1CN(C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C[C@H]1N(C)C 78896586 SOAAIQNCJKSNLW-ZWNOBZJWSA-N 345.403 -0.346 0 40 EBAB CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O 225514260 HXDIXAGYTHXFBO-HGYYMRRCSA-N 328.409 -0.481 0 40 EBAB biogenic,in-vitro Cc1nnc2c(N3CCN(C(=O)c4ccc(=O)[nH]n4)CC3)nccn12 225798687 NXCNZUQPHSPITP-UHFFFAOYSA-N 340.347 -0.522 0 40 EBAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)C(=O)O 226859839 JZIWGLXNPFKKHH-SNVBAGLBSA-N 326.330 -0.042 0 40 EBAB CC(=O)N1CCN([C@@H]2CN(C(=O)/C=C/c3ccncc3)C[C@H]2O)CC1 257225728 FHMTYJJAWVMGLT-MLMMWPPISA-N 344.415 -0.169 0 40 EBAB COCCNC(=O)c1cnn2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCC2 1565551080 MIGUXXKHKQSULR-NHAGDIPZSA-N 348.403 -0.116 0 40 EBAB CC(C)N(C)CC(=O)N1C[C@@H](N(C)C)[C@@]2(COCC(=O)N(C)C2)C1 1565551433 NIKRRCLHHAOFFR-RHSMWYFYSA-N 340.468 -0.426 0 40 EBAB CCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2 2332243000 XVMFMPKGVBCOLJ-LBPRGKRZSA-N 332.422 -0.877 0 40 EBAB CS(=O)(=O)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 42279281 JIBHQJUGDBDTFP-SECBINFHSA-N 340.357 -0.114 0 40 EBAB Cc1cc(CN2CCN(CC(=O)N[C@H]3CCCCNC3=O)CC2)no1 44937650 WHWUKFMVVRUVJS-HNNXBMFYSA-N 349.435 -0.114 0 40 EBAB Cc1nccn1Cc1cccc(CNC(=O)NC(C(N)=O)C(N)=O)c1 48447475 LDLQWCPJAPXTHQ-UHFFFAOYSA-N 344.375 -0.622 0 40 EBAB O=C(Cc1ccc(-n2cnnn2)cc1)NCC(=O)Nc1cn[nH]c1 51413866 UQEINXCXSMLKCV-UHFFFAOYSA-N 326.320 -0.317 0 40 EBAB O=C(Nc1ccccc1)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 95408883 XROYRICJWLCPQJ-KGLIPLIRSA-N 339.417 -0.006 0 40 EBAB CN1CCN(C(=O)[C@H]2C[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]3N2C)CC1 96182576 MYAAJSOBCGUWEB-ZACQAIPSSA-N 346.479 -0.301 0 40 EBAB O=C(CN1CCC[C@H](C(=O)N2CCOCC2)C1)NC[C@H]1CCCO1 377416249 RFWOBPWMBMMDBJ-LSDHHAIUSA-N 339.436 -0.148 0 40 EBAB CC(=O)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)CN12 514289886 PMFQGFZMRNTDBA-LSDHHAIUSA-N 330.388 -0.427 0 40 EBAB biogenic,in-vitro O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 521363660 JCOOYVKCJGJSQC-YPMHNXCESA-N 333.344 -0.258 0 40 EBAB CO[C@H]1CN(C(=O)/C=C/CN2CCOCC2)C[C@H]1CC(=O)N(C)C 585291234 NPGXNBOBHRVKQN-YJQVQVLHSA-N 339.436 -0.174 0 40 EBAB O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)Cn1cc2ccccc2n1 643431899 AJIQWIMXHSYYGW-GFCCVEGCSA-N 337.357 -0.254 0 40 EBAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)Cc2ccn(C)n2)C1 2055772246 MRLZVAXJUDZRSK-MRXNPFEDSA-N 330.392 -0.077 0 40 EBAB Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n(N)c1=O 2647570 TZHSPFHIJLWKNX-UHFFFAOYSA-N 349.372 -0.202 0 40 EBAB CN(C(=S)N[C@]1(C)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 4304942 UOFZPCYYVNZEII-GXSJLCMTSA-N 340.492 -0.443 0 40 EBAB Nc1nc(Br)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1 5459775 UYDKYWTWCPKLJR-HCWXCVPCSA-N 330.142 -0.188 0 40 EBAB CS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccccc1 13676069 ZZCWRDLFKDPRGB-UHFFFAOYSA-N 325.390 -0.247 0 40 EBAB CC(=O)N1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1 24051024 HOMZZUWCRAHWJK-UHFFFAOYSA-N 346.430 -0.057 0 40 EBAB Cc1nnc2n1C[C@@H](NC(=O)Cn1nc3n(c1=O)CCCCC3)CC2 65520811 LPAGXKSCIGIETK-LBPRGKRZSA-N 345.407 -0.198 0 40 EBAB CN(C)CCCNc1c(NCCCN2CCN(C)CC2)c(=O)c1=O 101682150 XRLRNEBSHNRPKI-UHFFFAOYSA-N 337.468 -0.304 0 40 EBAB Cc1nc(CC(=O)N[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)cs1 257266142 MBTLILNRXYCSBC-LALPHHSUSA-N 338.433 -0.566 0 40 EBAB NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 408713034 HGRQDANPQMSEBQ-UHFFFAOYSA-N 325.390 -0.037 0 40 EBAB CCC(CC)C(=O)N[C@H]1CO[C@@H](CN2CCN(C(C)=O)CC2)[C@@H]1O 514289356 RCIDWCCVSNKBRU-HRCADAONSA-N 341.452 -0.169 0 40 EBAB biogenic,in-vitro C[C@@H]1C[C@H]1C(=O)N1CCO[C@H](CS(=O)(=O)N2CCOCC2)C1 521397000 FPWWPJITDVNVJN-FRRDWIJNSA-N 332.422 -0.468 0 40 EBAB C[C@@H](O)CNS(=O)(=O)c1cnn(C)c1I 585115835 VKKMXAGRADQQLQ-RXMQYKEDSA-N 345.162 -0.316 0 40 EBAB COc1nc(OC)nc(N2CCN([C@@H](C)C(=O)NC(C)C)CC2)n1 1888901007 DGYZUDWTVJEUMD-NSHDSACASA-N 338.412 -0.076 0 40 EBAB O=C(c1ccc2nccn2n1)N1CCN(S(=O)(=O)C2CC2)CC1 1889208409 VZCNNOHXLGBSDL-UHFFFAOYSA-N 335.389 -0.021 0 40 EBAB NS(=O)(=O)c1cc2c(cc1C(F)(F)F)=NC=N[S@]=2(=O)O 18116031 NKSCPQYUKBWVLH-UHFFFAOYSA-N 329.281 -0.062 0 40 EBAB COC(=O)CCNC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1 40286534 BSLLXJWAQAWTSJ-UHFFFAOYSA-N 332.320 -0.411 0 40 EBAB CCNC(=O)NC(=O)[C@H](C)N1CCN(C(=O)CN2CCCC2)CC1 69444451 FITZMWFMCCHXGS-ZDUSSCGKSA-N 339.440 -0.539 0 40 EBAB O=C(c1cc(C2CC2)[nH]n1)N1CC(S(=O)(=O)N2CCOCC2)C1 95999329 HUBFGULXUGVDAO-UHFFFAOYSA-N 340.405 -0.227 0 40 EBAB CCCNC(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O 225510369 YAYIDGKPHIGIMD-ZRJCITRHSA-N 340.428 -0.841 0 40 EBAB biogenic,in-vitro CN1CCN(C[C@@]2(O)CCN(S(=O)(=O)C3CCCC3)C2)CC1 257233662 GQDYXRRDJHGQJB-HNNXBMFYSA-N 331.482 -0.057 0 40 EBAB Cc1cc([C@@H]2CN(C(=O)CN3CCN(CCO)CC3)CCO2)ccn1 257281096 ONPBKWCHWYBJIL-KRWDZBQOSA-N 348.447 -0.100 0 40 EBAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCOCC2)CC1 25318850 NCDKBCLENPAXQE-UHFFFAOYSA-N 340.468 -0.232 0 40 EBAB CS(=O)(=O)N1CCC(NC(=O)NCCCn2ccnc2)CC1 42895605 APBDSVZRZLZXRK-UHFFFAOYSA-N 329.426 -0.004 0 40 EBAB Cc1nn(C)c(Cl)c1S(=O)(=O)NC1CCN(CC(N)=O)CC1 55219505 AZQJFCGCSRHACQ-UHFFFAOYSA-N 349.844 -0.390 0 40 EBAB CN1CCN2C[C@@H](NC(=O)c3ccc(-c4nnn(C)n4)cc3)C[C@H]2C1 67966133 YDVZPASPYWCZTM-GJZGRUSLSA-N 341.419 -0.005 0 40 EBAB CC(C)OC[C@@H](O)CN1CCN(CC(=O)N2CCN(C)CC2)CC1 71279684 HLJWBYMYOLTPFB-INIZCTEOSA-N 342.484 -0.836 0 40 EBAB CS(=O)(=O)c1nc(C(=O)N2CC[C@H](C(N)=O)C2)c2ccccn12 71833080 VCWPSTWISIBLNK-VIFPVBQESA-N 336.373 -0.315 0 40 EBAB CN(C)C(=O)c1cnc(C[C@@H]2COCCN(S(C)(=O)=O)C2)cn1 72381110 ISUMHCQZCRYQCZ-NSHDSACASA-N 342.421 -0.371 0 40 EBAB CCS(=O)(=O)N1C[C@@H](C(=O)N2CCOCC2)C2(CCOCC2)C1 96052238 WGQOVBIPPKYGNA-ZDUSSCGKSA-N 346.449 -0.077 0 40 EBAB COCCNC(=O)[C@H]1COC2(CN(Cc3ccncc3)C2)CN1C 247963304 GFBFPIZFXGJRKE-OAHLLOKOSA-N 334.420 -0.271 0 40 EBAB Cc1ncoc1C(=O)N1Cc2ccnn2[C@@H](CNS(C)(=O)=O)C1 248067119 XLIVZYHXGWTRPE-NSHDSACASA-N 339.377 -0.074 0 40 EBAB 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CS(=O)(=O)NCc1cnc2n1CCN(C(=O)[C@@H]1CCOC1)CC2 96197032 FQFXXXDPLXBDJK-LLVKDONJSA-N 342.421 -0.647 0 40 EBAB Cc1cc(N2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)ncn1 257267702 MILSOHZCSNZMIF-IUODEOHRSA-N 349.416 -0.026 0 40 EBAB CCN(CC)S(=O)(=O)N1C[C@@H]2OCC(=O)N(CCOC)[C@H]2C1 257341179 ZJDIYRFZBZVCBM-RYUDHWBXSA-N 335.426 -0.869 0 40 EBAB C[C@@H](NC(=O)CN1C[C@H](N(C)CC(=O)O)[C@H](O)C1)c1cccs1 583615469 CAHMCJSRQSVGGO-GRYCIOLGSA-N 341.433 -0.013 0 40 EBAB OC[C@@H]1O[C@@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@H](O)[C@H]1O 2583761 OQWBAXBVBGNSPW-ODXJTPSBSA-N 329.736 0.000 0 40 EBAB in-vitro Cc1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1O 3320415 ZASJCZJLWWGTKL-UHFFFAOYSA-N 347.327 -0.280 0 40 EBAB CC(=O)OC[C@]1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664322 RNYYDTIQDTUDOI-SYQHCUMBSA-N 348.304 -0.937 0 40 EBAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1N 16755881 WPOHYLUJOFIEEU-UHFFFAOYSA-N 336.377 -0.175 0 40 EBAB C[C@]1(C(=O)NCCO)CN(Cc2ccnc(N3CCCC3)n2)CCO1 19746815 DDOGPNCXLHEJMX-QGZVFWFLSA-N 349.435 -0.224 0 40 EBAB COc1ncccc1CNC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 45573114 BBPYCGHTOLIAFD-LBPRGKRZSA-N 327.406 -0.175 0 40 EBAB C[C@@H](C(=O)NCc1ccnc(N2CCOCC2)c1)S(C)(=O)=O 45883504 NHRGACJJPGGWAU-NSHDSACASA-N 327.406 -0.033 0 40 EBAB CS(=O)(=O)c1nnc(NC(=O)CNC(=O)/C=C/c2ccccc2)[nH]1 69419848 AKOFEFNLNZYZDD-BQYQJAHWSA-N 349.372 -0.024 0 40 EBAB O=S(=O)(N1CCOCC1)N1CCC(Oc2cnccn2)CC1 72345702 UAQPKSMEHVLUHY-UHFFFAOYSA-N 328.394 -0.103 0 40 EBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OC(C)=O 242498457 HFYQZDVLQAWZHY-LYYZXLFJSA-N 339.344 -0.420 0 40 EBAB COCC(=O)N1CCO[C@@H]2[C@H](CNC(=O)c3cnccn3)CC[C@@H]21 2055725627 NXKMYTJUVNQXMS-CORIIIEPSA-N 334.376 -0.141 0 40 EBAB O=S(=O)(c1cnccc1N1CCN(CCO)CC1)N1CCCC1 1566406 ORDCWPBWLQSOON-UHFFFAOYSA-N 340.449 -0.020 0 40 EBAB in-vitro C[C@@H](O)Cn1c(NCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C 4370892 CCIZUEDUNHUIBC-SNVBAGLBSA-N 344.375 -0.178 0 40 EBAB COc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C(=O)O 33525797 NKOMHNROBIBFKR-MRVPVSSYSA-N 349.386 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EBAB COC(=O)CNC(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 15842766 KCGSNQQAYPCFMA-VIFPVBQESA-N 340.357 -0.098 0 40 EBAB CN1CCN(C(=O)c2cc(OCC(=O)N3CCCC3)n(C)n2)CC1 57355323 MHKOSWXULCUHCM-UHFFFAOYSA-N 335.408 -0.191 0 40 EBAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(S(N)(=O)=O)CC1 69702333 MVNHWMGXPNTDFI-LBPRGKRZSA-N 331.369 -0.139 0 40 EBAB NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)CCCC2 69808623 VJWMIUIYAYLPFU-UHFFFAOYSA-N 325.390 -0.473 0 40 EBAB CCS(=O)(=O)NCCNC(=O)c1cnc2sc(C)cn2c1=O 95458710 OCCICPWOWNEEST-UHFFFAOYSA-N 344.418 -0.266 0 40 EBAB CN(C(=O)c1cc[nH]n1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257219579 DHHWRAIRCIQIGP-SCVCMEIPSA-N 342.363 -0.032 0 40 EBAB COCCNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1 408600327 AEHKIEXHJZUYSK-UHFFFAOYSA-N 346.405 -0.247 0 40 EBAB CCS(=O)(=O)N1CCn2cc(CC(=O)NCCOC)nc2[C@@H]1C 585097210 GNLYEKFOCWDPAY-NSHDSACASA-N 344.437 -0.086 0 40 EBAB NCC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 2126038 XSENZDPYJYTWNF-AWEZNQCLSA-N 333.388 -0.004 0 40 EBAB biogenic O=C(COc1ccc(-n2cnnn2)cc1)N[C@@H]1CCS(=O)(=O)C1 7251288 GBXNULHNZBHXMB-SNVBAGLBSA-N 337.361 -0.656 0 40 EBAB O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C\Br 13518137 ODZBBRURCPAEIQ-IWMFZOCNSA-N 333.138 -0.457 0 40 EBAB in-vivo COCCCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCOCC1 22769490 ZNZTUJAVSBSAJP-CYBMUJFWSA-N 339.392 -0.078 0 40 EBAB Cn1c(=O)c2c(ncn2CC(=O)NOCc2ccccc2)n(C)c1=O 25037599 VYNVSIJNOYOOKJ-UHFFFAOYSA-N 343.343 -0.318 0 40 EBAB Cn1cc(C(=O)NC2CCN(C[C@@H](O)Cn3cccn3)CC2)cn1 48361450 ZXVIOCQTDAADGE-OAHLLOKOSA-N 332.408 -0.128 0 40 EBAB CN(C)C(=O)CN1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CC1 72276006 GIVGZDKNHPWTTA-AWEZNQCLSA-N 348.451 -0.352 0 40 EBAB CC(C)(C)OC(=O)[C@@](C)(O)CNC(=O)NCCN1CCOCC1 95946277 GBULOKGQVOZOOX-HNNXBMFYSA-N 331.413 -0.290 0 40 EBAB C[C@H]1CN(C2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)C[C@@H](C)O1 108483531 AMCNNKJKFDOZPN-LOWVWBTDSA-N 338.408 -0.315 0 40 EBAB CN1CC[C@@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)S1(=O)=O 585089727 YBHMWQCSAKDTEZ-STQMWFEESA-N 343.449 -0.215 0 40 EBAB 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DILDOLIPDSTMHT-RGOKHQFPSA-N 343.254 -0.100 0 40 EBAB CN(C(=O)Cn1nnc(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 5317525 HDDKINVADBSMIP-GFCCVEGCSA-N 335.389 -0.014 0 40 EBAB Cc1nnc([C@H](C)N2CCN(S(=O)(=O)N3CCOCC3)CC2)o1 69590634 WOKCQQKMWMHZPK-NSHDSACASA-N 345.425 -0.366 0 40 EBAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3cncnc3)CC[C@@H]2O)CC1 257274332 NKNCWJAGZOANCU-HOTGVXAUSA-N 347.419 -0.394 0 40 EBAB CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)CNS(C)(=O)=O 257326244 WWLPIUTVIPLZAT-CQSZACIVSA-N 342.421 -0.970 0 40 EBAB CNC(=O)[C@@H]1CN(CC2CCOCC2)CCN(S(C)(=O)=O)C1 257328441 XFQOCLHXELDAIQ-CYBMUJFWSA-N 333.454 -0.648 0 40 EBAB CN1CCN(C[C@@H]2OC[C@H](NC(=O)Cc3ccccc3)[C@H]2O)CC1 514289405 SEQJYCFZSRWYMY-XYJFISCASA-N 333.432 -0.279 0 40 EBAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)cc1 575424423 AGBHBNYTJBNNKU-LLVKDONJSA-N 348.446 -0.168 0 40 EBAB CS(=O)(=O)N[C@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 2055835513 NVTYJMBQHKCQRR-SNVBAGLBSA-N 328.394 -0.277 0 40 EBAB COC(=O)c1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 3142471 ADTZLKSIEGUECW-UHFFFAOYSA-N 339.329 -0.041 0 40 EBAB COC(=O)CNC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1 32905432 VRRXFHILGUUEOP-UHFFFAOYSA-N 342.373 -0.201 0 40 EBAB Cn1c(=O)ccn(CC(=O)Nc2ccc(N3CCOCC3)nc2)c1=O 32925432 ZLNWUWHYNLQAFE-UHFFFAOYSA-N 345.359 -0.583 0 40 EBAB C[C@H]1CN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@@H](C)O1 40473130 PEZRRYBQTCSSOD-TXEJJXNPSA-N 335.408 -0.067 0 40 EBAB Cc1nn(C)c(N2CCOCC2)c1CN[C@H]1CCS(=O)(=O)C1 65548315 UCXKYFSPBKZGNE-LBPRGKRZSA-N 328.438 -0.158 0 40 EBAB CCOC(=O)CN1CCOCCN(CC(=O)OCC)CCOCC1 95276453 WAZKGEQZEWOVPR-UHFFFAOYSA-N 346.424 -0.237 0 40 EBAB CC(C)C(=O)NCc1cc(=O)n2c(n1)CN(S(C)(=O)=O)CCC2 96197638 NBNMNRFOUMSSLY-UHFFFAOYSA-N 342.421 -0.319 0 40 EBAB C[C@H](O)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)nn1C)C(=O)O 530139299 XTAOREQKGTURCA-FFWSUHOLSA-N 331.272 -0.449 0 40 EBAB CC1=C(C(=O)O)C(C)(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 33833509 ITYUWPGZACWPPQ-QLDIZCGWSA-N 346.376 -0.607 0 40 EBAB biogenic,in-vitro CNC(=O)NC(=O)Cn1cnc2c(nnn2Cc2ccccc2)c1=O 36646199 JAWHUIFJGNVKIZ-UHFFFAOYSA-N 341.331 -0.508 0 40 EBAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1C(N)=O 46796749 ORCPNKTYDVZNOE-SNVBAGLBSA-N 325.390 -0.020 0 40 EBAB O=C(Cn1nnn(-c2cccs2)c1=O)N[C@H]1CCCCNC1=O 48260408 NCNWDUXAOVKGLL-VIFPVBQESA-N 336.377 -0.725 0 40 EBAB C[C@@H]1NC(C(=O)NCCC(=O)N(C)C)=NN(c2ccccc2)C1=O 58210643 SQIOGCGIALITED-NSHDSACASA-N 331.376 -0.081 0 40 EBAB C[C@H](CN1CCOCC1)NC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 65624150 AEYVMIWEJBRBLE-CHWSQXEVSA-N 348.469 -0.570 0 40 EBAB C[C@@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H](C)n1cccn1 69952293 OXQUZEAJFMFWPZ-VXGBXAGGSA-N 345.407 -0.131 0 40 EBAB COc1ccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1 71185078 OPNZRETZARYVPD-UHFFFAOYSA-N 330.348 -0.334 0 40 EBAB CC(C)NC(=O)N1CCN(S(C)(=O)=O)C[C@]2(CNC(=O)C2)C1 96036023 BLYAZOIWYPICOG-CYBMUJFWSA-N 332.426 -0.812 0 40 EBAB COC(=O)/C=C\C(=O)N1C[C@@H](C)N(C(=O)/C=C/C(=O)OC)C[C@H]1C 104224092 OZTPQJYCFFKWPG-ZFODEQPTSA-N 338.360 -0.107 0 40 EBAB Cn1nc2n(c(=O)c1=O)C[C@]1(CCN(Cc3nccs3)C1)OC2 306126874 FHQIIIPPTDJNQT-CQSZACIVSA-N 335.389 -0.427 0 40 EBAB CS(=O)(=O)N[C@@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 1565553201 NVTYJMBQHKCQRR-JTQLQIEISA-N 328.394 -0.277 0 40 EBAB OC[C@@H]1O[C@H](Oc2c[nH]c3cccc(Cl)c23)[C@@H](O)[C@H](O)[C@@H]1O 2389964 KSDIRCXIOJIPAQ-OMRNGCIESA-N 329.736 0.000 0 40 EBAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(N)=O)cc1 11305908 FOANTDGDIBIWLC-SNVBAGLBSA-N 342.373 -0.025 0 40 EBAB CNC(=O)CO[C@@H]1CO[C@@]2(CCN(C(=O)c3cnc(C)cn3)C2)C1 63527069 LDXNAWWAZOUQCS-LRDDRELGSA-N 334.376 -0.079 0 40 EBAB CS(=O)(=O)NCCNC(=O)C1CCN(C(=O)N2CCCC2)CC1 65415609 VNIPLJYUYMCCCY-UHFFFAOYSA-N 346.453 -0.420 0 40 EBAB CCO[C@H]1CCCN(C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1 71825560 HTRFJVIURRUZAG-NSHDSACASA-N 349.391 -0.539 0 40 EBAB CCOC(=O)NC([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 217368366 SKBPXGYNIAFRIY-NXEZZACHSA-N 339.435 -0.030 0 40 EBAB NC(=O)c1ccc2ccn([C@@H]3CN(C(=O)CCC(=O)O)C[C@H]3O)c2n1 257240215 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O=C(Nc1nncs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 22704856 PCUGEZQKRKIYSS-ZETCQYMHSA-N 343.390 -0.358 0 40 EBAB COc1ccc(NC(=O)C(=O)NCCCN2CCN(C)CC2)cn1 44917591 IFWJCYMQZVTYHJ-UHFFFAOYSA-N 335.408 -0.218 0 40 EBAB COCC(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)CC1 49247578 IHLOQUVJEZSOQU-AWEZNQCLSA-N 337.420 -0.048 0 40 EBAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71281909 DQDNHEIJDWLTGW-IJLUTSLNSA-N 344.433 -0.326 0 40 EBAB Cc1nc(C)c(CC(=O)N2CCC[C@@H](N3CCNC3=O)C2)c(=O)[nH]1 71841687 LIMGZFJUKNXYLL-GFCCVEGCSA-N 333.392 -0.055 0 40 EBAB Cn1cccc1C(=O)NC[C@]12COC[C@H]1CN(S(C)(=O)=O)C2 96108443 IZYOWEZJNLEMDU-RISCZKNCSA-N 327.406 -0.337 0 40 EBAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NN2C(=O)[C@H](C)N(C)C2=O)C1 585131572 ZLJNNFUDCHDMQW-VHSXEESVSA-N 346.409 -0.638 0 40 EBAB O=C(COc1ccccc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586260 QITJQCOTOQCQLJ-INMHGKMJSA-N 336.388 -0.670 0 40 EBAB CCn1cc(C(=O)N2CCO[C@@H](CN(CC(=O)O)C(C)=O)C2)cn1 681944150 UHVPUCIPTPDDLL-CYBMUJFWSA-N 338.364 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40 EBAB NC(=O)NC(=O)CCN1CCN(CC(=O)Nc2ccccc2)CC1 24249947 USOWBWMERVOOOH-UHFFFAOYSA-N 333.392 -0.172 0 40 EBAB COC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 36390114 GIMUMBYYWIJGBM-UPJWGTAASA-N 349.453 -0.481 0 40 EBAB O=C(CSC[C@H](O)[C@@H](O)CSCC(=O)NC1CC1)NC1CC1 40545761 HLFZXRZOXXBMSB-RYUDHWBXSA-N 348.490 -0.268 0 40 EBAB CN(C)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21 47164565 IWNZAPPUBSEHRM-UHFFFAOYSA-N 327.362 -0.067 0 40 EBAB O=C(CN1CCS(=O)(=O)CC1)N[C@@H]1CCCc2[nH]c(=O)ccc21 51064495 JQSBNKFVDDCNHY-CYBMUJFWSA-N 339.417 -0.401 0 40 EBAB CC(=O)N1CCC(NC(=O)N2CCC(NS(C)(=O)=O)CC2)CC1 65437564 JPPBKGYCVHFANQ-UHFFFAOYSA-N 346.453 -0.280 0 40 EBAB CCc1noc([C@@H](C)N2CCN(CCN3C(=O)CNC3=O)CC2)n1 69436881 KDKRVGNWZVVJKK-LLVKDONJSA-N 336.396 -0.138 0 40 EBAB COCCN1CCN(CCOc2ccc(S(N)(=O)=O)cc2)CC1 69624066 GMBKAOXFIUGODX-UHFFFAOYSA-N 343.449 -0.023 0 40 EBAB CC(=O)N1CCN([C@H]2CN(CC(=O)N3CCOCC3)C[C@H]2C)CC1 76055795 PIAYWJSMXLDJEB-ZBFHGGJFSA-N 338.452 -0.670 0 40 EBAB 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CZBVCGYWTQZPTG-HNNXBMFYSA-N 332.404 -0.307 0 40 EBAB CC(=O)Nc1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)ccn1 257250443 JMOCGLSBNOKUGS-IIAWOOMASA-N 348.403 -0.006 0 40 EBAB CC(=O)N1CCC(N[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3ccnc3)[C@H]2O)CC1 952844834 MPRBVWNEUJDQTC-DGXTUMSLSA-N 336.392 -0.491 0 40 EBAB biogenic,in-vitro Cc1cc(=O)oc2ccn(Cc3cc(=O)n(C)c(=O)n3C)c(=O)c12 1547206354 LWAKQANOLGGYKN-UHFFFAOYSA-N 329.312 -0.291 0 40 EBAB CN(C)c1cc(CNC(=O)N2CCN(S(C)(=O)=O)CC2)ccn1 44969287 LLGKDHJHIZVASI-UHFFFAOYSA-N 341.437 -0.066 0 40 EBAB CC(C)CN1CCO[C@@H](CNC(=O)N[C@@H]2CCS(=O)(=O)C2)C1 47594128 GRWPFASSRKPVKS-OLZOCXBDSA-N 333.454 -0.171 0 40 EBAB Cn1c(=O)[nH]cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O 75172461 LDIPSGRQZZEIPZ-UHFFFAOYSA-N 332.316 -0.735 0 40 EBAB COCCN1CCN(C)C2(CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O 96230072 MHMGRVABUUGASO-AWEZNQCLSA-N 339.436 -0.053 0 40 EBAB CCN1C[C@@]23CN(C(=O)c4cc[nH]n4)C[C@@H](C[C@@H]2S1(=O)=O)O3 96264054 PWIUXKOOLUPZHO-CDMKHQONSA-N 326.378 -0.573 0 40 EBAB CC(=O)N1CCN(C(=O)CC2(O)CCCCC2)C[C@@H](C(N)=O)C1 257234104 GSDFJHWJKLHEGK-ZDUSSCGKSA-N 325.409 -0.136 0 40 EBAB NC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)c(C(=O)O)c1 13251493 ZSUTYZBTUQJSKL-WKEGUHRASA-N 332.309 -0.867 0 40 EBAB CCOC(=O)C(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 20736686 MCUGHSPEZHDDSS-LBPRGKRZSA-N 347.371 -0.165 0 40 EBAB Nc1nc(Cl)cc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 24056599 FSTZSXSQLKQDSP-UHFFFAOYSA-N 340.815 -0.307 0 40 EBAB CS(=O)(=O)NCCNC(=O)C1CCN(c2cnccn2)CC1 28980874 GCARFLSJOVOBSQ-UHFFFAOYSA-N 327.410 -0.642 0 40 EBAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCCN1CCOCC1 45973304 HUPLUWVWDGOAFC-CYBMUJFWSA-N 341.433 -0.198 0 40 EBAB NC(=O)CN1CCC(NC(=O)CCS(=O)(=O)C2CCCC2)CC1 48193390 CCRSQOCMXSFWAQ-UHFFFAOYSA-N 345.465 -0.200 0 40 EBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC(N2CCNC2=O)CC1 55786220 AKKMJNSPDYCYBF-UHFFFAOYSA-N 349.391 -0.680 0 40 EBAB CC(=O)NCC(=O)N1CC[C@]2(COCc3c(C)nc(N(C)C)nc32)C1 96244468 RSFCTWAJUUHILY-QGZVFWFLSA-N 347.419 -0.013 0 40 EBAB CN(C)c1nc(CNC(=O)c2cn(C)nn2)nc(N2CCCCC2)n1 575608470 YIKGQDQYEZAPTA-UHFFFAOYSA-N 345.411 -0.014 0 40 EBAB CN(CC(=O)O)C[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CCO1 580452673 CGPCBIKBDWCDQF-HOTGVXAUSA-N 347.415 -0.055 0 40 EBAB CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)O)O[C@@H]1OC(C)(C)O[C@H]21 2134242 GGSFFXKXAVNAID-KZFLBEFCSA-N 331.321 -0.416 0 40 EBAB biogenic CCOC(=O)CNC(=O)CSc1nc(N(C)C)nc(N(C)C)n1 4475535 OELAWDNAEQSPRG-UHFFFAOYSA-N 342.425 -0.225 0 40 EBAB COc1ccnc(N2CCN(C(=O)CN3C(=O)CN(C)C3=O)CC2)n1 71829914 QFHLTLDYIVZENP-UHFFFAOYSA-N 348.363 -0.972 0 40 EBAB CN(C)C(=O)COC[C@]12CCCO[C@H]1CCN(S(C)(=O)=O)C2 96039793 BGCHSINUQIRWIV-GXTWGEPZSA-N 334.438 -0.078 0 40 EBAB CC(C)NC(=O)N1CCN(C(=O)N(C)C)C[C@@]2(CNC(=O)C2)C1 96143356 ZNLDKSLLEDFNES-HNNXBMFYSA-N 325.413 -0.090 0 40 EBAB CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)CCCn1cncn1 257260317 LCHSBWXFMGUJMU-MRXNPFEDSA-N 345.407 -0.052 0 40 EBAB O=S(=O)(NCCn1ccnc1-c1cnccn1)N1CCOCC1 575609158 JWEZALRLRQACDJ-UHFFFAOYSA-N 338.393 -0.493 0 40 EBAB O=C(NCC1CC1)[C@@H]1C[C@H]2CN(C(=O)Cn3ccccc3=O)C[C@H]1O2 1565555802 PPFMLDIJJFWGEE-RRFJBIMHSA-N 345.399 -0.010 0 40 EBAB O=C(O)C12CC3(C(=O)O)CC(C(=O)O)(CC(C(=O)O)(C1)C3=O)C2=O 1707401 CWNMLUDMKYTMQU-UHFFFAOYSA-N 340.240 -0.990 0 40 EBAB in-vitro COCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COC)nn1 8298023 CDRIADDHDXCZDT-CFVMTHIKSA-N 337.424 -0.103 0 40 EBAB biogenic,in-vitro O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccnc1-n1cccn1 24590028 JPWGEJXWGVKATN-UHFFFAOYSA-N 326.316 -0.566 0 40 EBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccc[nH]c2=O)C[C@H](C)O1 32914941 HSLZMGINAVSWHY-QWRGUYRKSA-N 343.405 -0.456 0 40 EBAB NC(=O)C(NC(=O)c1ccnc(OCc2ccccc2)c1)C(N)=O 53301658 MYZQLCLYRQFZTM-UHFFFAOYSA-N 328.328 -0.270 0 40 EBAB CCS(=O)(=O)NCCNC(=O)C1CCN(c2ncccn2)CC1 65434930 KBQVNTFZADFFJN-UHFFFAOYSA-N 341.437 -0.252 0 40 EBAB Cc1cnn(C[C@@H]2CN(CC(=O)N3CCCC[C@@H]3C(N)=O)CCO2)c1 71186464 CMTQPLXPGJPPNL-LSDHHAIUSA-N 349.435 -0.241 0 40 EBAB Cc1c(C(=O)NS(=O)(=O)CC(N)=O)cnn1-c1ccc(F)cc1 96013335 VDDOETRVEFVLTD-UHFFFAOYSA-N 340.336 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COCCNS(=O)(=O)c1ccc(OCC(=O)NCCCO)cc1 408593408 QELVDKGVQHIZNA-UHFFFAOYSA-N 346.405 -0.511 0 40 EBAB CN(C)C[C@@H]1COc2ccccc2CN1C(=O)CN1C(=O)CNC1=O 12366166 DFADSDKUDLWPOA-CYBMUJFWSA-N 346.387 -0.110 0 40 EBAB NS(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 44907574 GPFDAQACZGESAX-LBPRGKRZSA-N 327.362 -0.826 0 40 EBAB CC(C)(C)c1noc(CS(=O)(=O)CC(=O)N2CCNC(=O)C2)n1 65393966 BEHJDMOJCLPPCE-UHFFFAOYSA-N 344.393 -0.760 0 40 EBAB CCS(=O)(=O)N1CCn2cc(CN3CCN(C)CC3)nc2C1 96059429 KFTRZNNPQOUMDI-UHFFFAOYSA-N 327.454 -0.204 0 40 EBAB COc1nc(CNS(=O)(=O)c2c(C)noc2C)nc(OC)n1 575603343 DQMSSORHDTWFOB-UHFFFAOYSA-N 329.338 -0.028 0 40 EBAB CCCNC(=O)c1n[nH]c2c1C[C@@H](CNC(=O)c1ncn(C)n1)OC2 2055756334 DCLJVFMASOBULP-VIFPVBQESA-N 347.379 -0.451 0 40 EBAB CN(C)S(=O)(=O)N1CCOC[C@]2(CCN(C3CCOCC3)C2)C1 2055773053 PFOGZCUJMXONNS-HNNXBMFYSA-N 347.481 -0.004 0 40 EBAB COc1cccc(C(=O)NCCNC(=O)Cn2ccc(=O)[nH]c2=O)c1 32909902 FMLAZHXPGMCMFC-UHFFFAOYSA-N 346.343 -0.909 0 40 EBAB C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1 59530303 RPJZSXOGLIEASY-CQOAIJAQSA-N 328.379 -0.739 0 40 EBAB O=C(CN1CCCC[C@@H]1Cn1cncn1)N[C@H]1CCCCNC1=O 106869039 QLOCOTQYKLLNLY-KGLIPLIRSA-N 334.424 -0.083 0 40 EBAB CN1CCN(C(=O)[C@@H]2C[C@H]3CN(C(=O)C4(F)CC4)C[C@H]2O3)CC1 1565549157 MNINMULKBBUYTK-YNEHKIRRSA-N 325.384 -0.122 0 40 EBAB NC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 315184 GHFRNPSUGBHSGQ-UHFFFAOYSA-N 348.388 -0.288 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)o1 32942163 HMQOYTOWHXOKKO-NSHDSACASA-N 336.391 -0.505 0 40 EBAB Cn1nc(C(=O)NCCn2nnc3ccccc3c2=O)ccc1=O 238939309 VVQHVGHQUAAGES-UHFFFAOYSA-N 326.316 -0.685 0 40 EBAB CN(C)S(=O)(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1 257251734 JRYIEAONLQDHCA-VXGBXAGGSA-N 330.362 -0.385 0 40 EBAB CNCC(=O)N1CCC[C@@](O)(CN2CCC(NC(C)=O)CC2)CC1 1848354082 SFIIVFYJJCKIPU-KRWDZBQOSA-N 340.468 -0.450 0 40 EBAB CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 13426704 GGSFFXKXAVNAID-CUAHWVMCSA-N 331.321 -0.416 0 40 EBAB biogenic COCCN1CNC(=S)N(N2CN(CCOC)CNC2=S)C1 14165235 AFBZXCSCRSMJNB-UHFFFAOYSA-N 348.498 -0.992 0 40 EBAB CCCNC(=O)NC(=O)CNc1ccccc1C(=O)NCCC(N)=O 69623145 OPKQLNDLXWYLQE-UHFFFAOYSA-N 349.391 -0.061 0 40 EBAB C[C@H]1CN(CCNC(=O)NC[C@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 107573899 DXHCMKNQTNTFAP-FRRDWIJNSA-N 333.454 -0.171 0 40 EBAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCO)cc1OC 107593719 UUWMXVCZCVBNNJ-SECBINFHSA-N 332.378 -0.521 0 40 EBAB CN1CCN([C@@H]2CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@H]2O)CC1 257264280 LTSAKJLVSWQJBI-HUUCEWRRSA-N 347.415 -0.223 0 40 EBAB CC(=O)N1CCN(C(=O)c2cc3c(nc2O)CCC3)C[C@@H](C(N)=O)C1 257318463 VOAYVCRTPKXRQP-LBPRGKRZSA-N 346.387 -0.318 0 40 EBAB C[C@H](OC(=O)CNC(=O)Cc1ccccc1)C(=O)N1CCNC1=O 7630527 OPUDITYVGKLWIY-NSHDSACASA-N 333.344 -0.171 0 40 EBAB Cc1ncc(CN(C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1 47259162 GUCJRRGOYRELNU-UHFFFAOYSA-N 337.405 -0.254 0 40 EBAB CNC(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 47706788 SYVUAQZINXZAKM-UHFFFAOYSA-N 327.410 -0.538 0 40 EBAB CC1(C)N=C(O)N(C[C@@H](O)CN2CCN(c3ncccn3)CC2)C1=O 71280009 CHVZRNBQHKTYRU-LBPRGKRZSA-N 348.407 -0.506 0 40 EBAB Cc1cc(C(=O)N2CCC3(CC2)C(=O)N(CCO)CCN3C)[nH]n1 96230107 BLRPTEOOEHHGPT-UHFFFAOYSA-N 335.408 -0.541 0 40 EBAB O=C(CC[C@@H]1NC(=O)NC1=O)NC1CCN(C[C@@H]2CCCO2)CC1 97742934 CQXKKZYFFMPSEV-STQMWFEESA-N 338.408 -0.266 0 40 EBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@@H]12 100568136 FLIQIBZLDYQWRX-NEPJUHHUSA-N 345.311 -0.112 0 40 EBAB Cc1nnc2c(N3CCN(C(=O)c4cn(C)nn4)CC3)nccn12 238972544 ZNVFHPNXHSXMOL-UHFFFAOYSA-N 327.352 -0.476 0 40 EBAB O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)NCc2ccncc2)N1 6719275 YJFHTLYMPLFMPE-RYUDHWBXSA-N 334.401 -0.122 0 40 EBAB COC(=O)C[C@@H]1C(=O)NCCN1C[C@@H](O)COc1ccc(F)cc1 24540514 HTAQUZCPFSMCAV-TZMCWYRMSA-N 340.351 -0.071 0 40 EBAB Cc1nn(C)c2cn([C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc12 40715077 NEPSTWUJQDONGW-ZJUUUORDSA-N 325.394 -0.057 0 40 EBAB CC(C)OCCCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 48290634 UYCLRTWPEXUKRV-QWHCGFSZSA-N 346.449 -0.047 0 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CCCNC(=O)CNC(=O)CCNS(=O)(=O)c1ccccc1 32747979 QLNAEBXIDZDYLE-UHFFFAOYSA-N 327.406 -0.003 0 40 EBAB CCN(C(=O)CS(=O)(=O)Cc1cc(=O)n(C)c(=O)n1C)C1CC1 40106268 NOHZXHYJGRMLJB-UHFFFAOYSA-N 343.405 -0.990 0 40 EBAB C[C@H]1CCCN(C(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)C1 40473929 UAUAMEYUYBZCBY-WDEREUQCSA-N 345.421 -0.400 0 40 EBAB C[C@H](CN1CCOCC1)NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 65624145 AEYVMIWEJBRBLE-OLZOCXBDSA-N 348.469 -0.570 0 40 EBAB NS(=O)(=O)N1CCN(C(=O)C2=NO[C@H](c3ccccc3)C2)CC1 78908855 XABSWRPZWGNRES-ZDUSSCGKSA-N 338.389 -0.148 0 40 EBAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCCO 96221119 TZQNAZIVKPUFPY-NSHDSACASA-N 349.343 -0.276 0 40 EBAB biogenic CC[C@@H](C(=O)N1CCN(S(N)(=O)=O)CC1)N1CCO[C@H](CC)C1 252488237 INZZOUNVKNSOON-OLZOCXBDSA-N 348.469 -0.777 0 40 EBAB CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)CN1CCOCC1 257285535 PHQNDZNRTBCIBK-INIZCTEOSA-N 333.392 -0.628 0 40 EBAB C[C@@]1(O)CN(C(=O)c2cncnc2)CC[C@H]1n1ccc(O)nc1=O 257310534 UFLWWDDAOJIVTD-IAQYHMDHSA-N 331.332 -0.423 0 40 EBAB CC1CCN(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)CC1 30431527 LMEFUBIYLDHSQB-UHFFFAOYSA-N 325.456 -0.460 0 40 EBAB O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1 69918059 DSIBKFZGXXOLOV-UHFFFAOYSA-N 330.344 -0.409 0 40 EBAB CC(=O)NCC(=O)N1Cc2nccn2C[C@H](Cn2nc(C)nc2C)C1 96188713 DUDPADNKHDCXAM-AWEZNQCLSA-N 345.407 -0.114 0 40 EBAB O=C(CN1CCO[C@@H](c2nccs2)C1)N[C@@H]1CCS(=O)(=O)C1 97203899 APWRAOUXCIQIRE-GHMZBOCLSA-N 345.446 -0.180 0 40 EBAB OC[C@H]1O[C@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@H]1O 105190858 CAGLGYNQQSIUGX-FQMFCJFBSA-N 347.331 -0.357 0 40 EBAB CC(=O)Nc1cc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)ccn1 257222204 DSJMRIBVEGLVMV-ZIAGYGMSSA-N 334.376 -0.443 0 40 EBAB Cn1nccc1CCC(=O)NC[C@@]1(O)CCN(c2cnccn2)C1 257258423 KTTXVKNLZGEPEO-INIZCTEOSA-N 330.392 -0.100 0 40 EBAB O[C@H]1COC[C@@H]1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 340284285 GMPSDEHIEWYDME-KBPBESRZSA-N 335.408 -0.805 0 40 EBAB Cc1ccc(S(=O)(=O)NCCO)cc1C(=O)N1CCOCC1 408604940 MGEYIJWTCGSAEM-UHFFFAOYSA-N 328.390 -0.262 0 40 EBAB 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COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC(=O)Nc2cccnc2)nn1 1549161868 OQAPYOBDPSJEQV-BFHYXJOUSA-N 348.363 -0.231 0 40 EBAB O[C@@H]1[C@H](CNc2ccccn2)O[C@@H](Nc2ccccn2)[C@@H](O)[C@H]1O 4692138 GTTJRJZPWFLCOF-XEQQAGFISA-N 332.360 -0.192 0 40 EBAB CC1(C)C(=O)NCCN1C(=O)Cn1nc(-c2ccco2)cc(N)c1=O 19460366 NWCSUUSCKYDIGI-UHFFFAOYSA-N 345.359 -0.178 0 40 EBAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1cc(C(F)(F)F)c[nH]c1=O 47231792 IBUVIYUDBFBMSX-UHFFFAOYSA-N 330.222 -0.118 0 40 EBAB Cn1ncc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c1Cl 72256385 UDPMYVVTVADBMD-UHFFFAOYSA-N 334.829 -0.124 0 40 EBAB CC[C@@H]1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C[C@@H]1N1CCOCC1 84735743 YASBVERWDPEEOF-MCIONIFRSA-N 330.450 -0.010 0 40 EBAB CNc1cc(N2CC[C@@](O)(CNC(=O)Cn3ccnc3)C2)ncn1 257285563 PHTJNGLDRJIUKG-OAHLLOKOSA-N 331.380 -0.528 0 40 EBAB CS(=O)(=O)NCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1 534112475 XBEDZQHXCDSIMV-UHFFFAOYSA-N 325.350 -0.460 0 40 EBAB Cc1cnnn1Cc1nnn2c1CN(C(=O)C1CC(O)C1)CCC2 2055714574 IPXCYFGOBXXDOH-UHFFFAOYSA-N 331.380 -0.270 0 40 EBAB COCCNC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C 4942241 NCURUGLAKBUCCP-UHFFFAOYSA-N 338.389 -0.513 0 40 EBAB Cn1c(=O)c2c(ncn2Cn2nnc3ccccc3c2=O)n(C)c1=O 7064659 LMVQOCVVLVMPFO-UHFFFAOYSA-N 339.315 -0.956 0 40 EBAB C[C@@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)O)C[C@@H](C)O1 11693947 FEQKXEFBJPZHRK-HTQZYQBOSA-N 337.336 -0.879 0 40 EBAB Cc1nn(C)cc1[C@H]1C[C@H](C(=O)NC(C)C)N(C)S(=O)(=O)N1 12131553 JIGRSSKLLRORIJ-VXGBXAGGSA-N 329.426 -0.167 0 40 EBAB Cn1ncc2c(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)ncnc21 14267139 PIZDTAZMVLFUPM-NSHDSACASA-N 336.421 -0.328 0 40 EBAB NC(=O)[C@H]1CC(=O)N(c2ccc(N3C[C@H](C(N)=O)CC3=O)cc2)C1 45953674 BMMUJUXQROPNIL-AOOOYVTPSA-N 330.344 -0.637 0 40 EBAB CCOC(=O)CCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 57993918 HTOAFCIYMPCCLP-UHFFFAOYSA-N 327.362 -0.447 0 40 EBAB Cn1ccc(CC(=O)N2C[C@H]3ON=C(C(=O)NC4CCC4)[C@H]3C2)n1 1565545969 PXRZKMDRBQITFP-QWHCGFSZSA-N 331.376 -0.156 0 40 EBAB CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3249929 HRKRNPLJJVQVEZ-UHFFFAOYSA-N 342.373 -0.390 0 40 EBAB 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CO[C@@H]1CCN(C(=O)c2nc3c(o2)CCN(CC(=O)N(C)C)C3)C1 585113089 ZPEQCIQNEFHMKV-LLVKDONJSA-N 336.392 -0.018 0 40 EBAB CC(C)(C)n1ncc2c(N)nc(N3CCN4C(=O)[C@@H](N)C[C@@H]4C3)nc21 594700774 BNOXOTFHDGBNGJ-KOLCDFICSA-N 344.423 -0.088 0 40 EBAB COC(=O)Cn1/c(=N/C(C)=O)sc2cc(S(N)(=O)=O)ccc21 4191555 AKXZKYYHTDYXJY-OWBHPGMISA-N 343.386 -0.030 0 40 EBAB CC(C)n1nnnc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 8132936 ZLWACNWZOFIRBP-VIFPVBQESA-N 333.439 -0.008 0 40 EBAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(N)=O 12980658 KSAKJZRQUCZDBC-HTQZYQBOSA-N 325.346 -0.469 0 40 EBAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 12987856 BVKUEERNHBDAGH-RYUDHWBXSA-N 349.439 -0.096 0 40 EBAB Cc1cnn(CC(=O)N2CCO[C@](C)(C(=O)N3CCOCC3)C2)c1 19746905 WFLOOLXQNFRDFL-INIZCTEOSA-N 336.392 -0.332 0 40 EBAB CC[C@H]1CN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCO1 30851171 NPLWZXAMCDVXRA-NSHDSACASA-N 332.360 -0.117 0 40 EBAB O=C(CNC(=O)[C@@H]1CCCO1)Nc1cccc2c(=O)[nH]nc(O)c12 58278898 HFQCWGIRDJPJHJ-JTQLQIEISA-N 332.316 -0.138 0 40 EBAB Cc1cc(C)c(CNC(=O)N2CCN(S(C)(=O)=O)CC2)c(=O)[nH]1 84072755 GTFOUCKWBHNTTM-UHFFFAOYSA-N 342.421 -0.221 0 40 EBAB O=S1(=O)CC[C@@H](CNC(=S)OCCOCCOCCO)C1 217419214 UUMYGBYXSJJFJR-NSHDSACASA-N 341.451 -0.662 0 40 EBAB COc1cc(C)n(CCNC(=O)Cn2cnc(C)cc2=O)c(=O)c1 238936342 VNUCAGRWROOTGY-UHFFFAOYSA-N 332.360 -0.153 0 40 EBAB CCN1C(=O)[C@H]2[C@H](C1=O)[C@](CO)(C(=O)OC)N[C@H]2c1ccc(O)cc1 245230373 QCYVHHACKUFXPJ-PFHKOEEOSA-N 348.355 -0.438 0 40 EBAB C[C@H]1CN(S(=O)(=O)N2CCC(C(=O)O)CC2)C[C@@]2(CCOC2)O1 576700887 XEPKXUPRIANHQN-SMDDNHRTSA-N 348.421 -0.092 0 40 EBAB COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C 4370999 FOIRHVGXVAEJCR-UHFFFAOYSA-N 347.331 -0.188 0 40 EBAB NC(=O)C(NC(=O)NCc1cccc(Cn2ccnc2)c1)C(N)=O 48447363 HOPNMCSJHYSRMM-UHFFFAOYSA-N 330.348 -0.930 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)Cc2ccsc2)C[C@@H](C(N)=O)C1 257331611 XTOQLNRDPSKJJK-LLVKDONJSA-N 345.446 -0.504 0 40 EBAB COCCNC(=O)[C@@H]1CN(c2ccc3nncn3n2)Cc2ccnn21 306126752 FEIGCPZQKLSICG-LBPRGKRZSA-N 342.363 -0.355 0 40 EBAB CCS(=O)(=O)N1C[C@H]2CN(c3cc(=O)n(C)c(O)n3)C[C@@H]2C1 1888843723 YGUQQOPVTBJRHL-NXEZZACHSA-N 328.394 -0.796 0 40 EBAB CCCCc1nc(SCC(N)=O)c2c(=O)n(C)c(=O)n(C)c2n1 5056519 LHWRODOUIXBJSO-UHFFFAOYSA-N 337.405 -0.053 0 40 EBAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccco1 19818168 DPVNBDBCQAGNBU-RYUDHWBXSA-N 334.332 -0.630 0 40 EBAB C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc(-n2ccnc2)cc1 29329166 IITPDUAKMYFNJZ-VIFPVBQESA-N 330.348 -0.428 0 40 EBAB C[C@H]1CN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@H](C)O1 40473132 PEZRRYBQTCSSOD-RYUDHWBXSA-N 335.408 -0.067 0 40 EBAB NC(=O)[C@H]1CCCCN1C(=O)CN1CCO[C@H](Cn2cccn2)C1 69452127 LVVWLIDXLHMWOY-UONOGXRCSA-N 335.408 -0.550 0 40 EBAB O=C(CN1CCN(C(=O)CN2CCCC2)CC1)NC[C@H]1CCCO1 69627452 VKLQDRKOSZUFOI-OAHLLOKOSA-N 338.452 -0.478 0 40 EBAB CC[C@@H](O)CN1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1 69901520 OZGPRLQPRRGQQX-ZIAGYGMSSA-N 347.481 -0.980 0 40 EBAB CS(=O)(=O)N[C@@H]1CN(C(=O)c2cnccn2)[C@@H]2CCCO[C@H]12 107204256 IBARLWDBWIPGJI-IJLUTSLNSA-N 326.378 -0.602 0 40 EBAB CNC(=O)[C@@H]1CN(C(=O)c2cnc(N(C)C)nc2)CCN1C(C)C 257280686 OLXTUGXAGUUCRO-ZDUSSCGKSA-N 334.424 -0.177 0 40 EBAB CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)CN1CCCC1=O 257312186 UMUCWVOYGVCHHH-INIZCTEOSA-N 331.376 -0.337 0 40 EBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccc(C(=O)O)cc1 2503750 KNFQHDZNYKCAAT-UHFFFAOYSA-N 339.329 -0.452 0 40 EBAB CC(=O)OC[C@H]1O[C@H]2OC(=O)N[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664120 KWCILQJRTBMYNM-ZIQFBCGOSA-N 331.277 -0.754 0 40 EBAB CN1CCN(C(=O)c2ccc(N3CCN(CCO)CC3)nc2)CC1 19815575 YBEHUPJBZWHXHF-UHFFFAOYSA-N 333.436 -0.417 0 40 EBAB CS(=O)(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1 22172880 AQGKSYBWWHFMEQ-GFCCVEGCSA-N 340.401 -0.034 0 40 EBAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O 25628463 ZRAWPYYLRZSVEU-HTVCTNPSSA-N 347.320 -0.972 0 40 EBAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCC1 31709917 HLXJFBMMDBIMOD-UHFFFAOYSA-N 325.390 -0.135 0 40 EBAB Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)N1CCNC(=O)C1 65440824 RQYCMLULPGBCCT-CYBMUJFWSA-N 332.339 -0.137 0 40 EBAB CCNC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 70844170 KGMAFGIXUBKIPV-UHFFFAOYSA-N 344.375 -0.335 0 40 EBAB NC(=O)[C@@H]1CCCCN1C(=O)CN1CCCC[C@@H]1Cn1cncn1 106908081 GJSUNYRDVZQTTP-KGLIPLIRSA-N 334.424 -0.001 0 40 EBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)CCn2nnc3ccccc32)C1 257319394 VSFVCJRBDWZPNR-ZDUSSCGKSA-N 344.419 -0.042 0 40 EBAB Cc1c(S(=O)(=O)N[C@@H]2CCC(=O)N[C@H]2[C@H]2CCCO2)cnn1C 574740388 KSXRSQQBDFAXQW-JTNHKYCSSA-N 342.421 -0.167 0 40 EBAB CNC(=O)C[C@@]1(O)COCCN(C(=O)c2ccc(N(C)C)nc2)C1 585281549 ZDXGWUVTDDGMLZ-INIZCTEOSA-N 336.392 -0.513 0 40 EBAB CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 2140521 DGTZDQLJKGOBDZ-UYNYGYNWSA-N 344.364 -0.755 0 40 EBAB biogenic OC[C@@H]1O[C@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@H](O)[C@@H]1O 8379742 OQWBAXBVBGNSPW-MRTXSQPYSA-N 329.736 0.000 0 40 EBAB in-vitro COC[C@@H](O)CN(C)C(=O)NC[C@@]1(N2CCOCC2)CCSC1 65443999 YIVZWANOPIFYEZ-ZFWWWQNUSA-N 347.481 -0.157 0 40 EBAB CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O 96065762 MPIPCCAEPJYGRD-OUCADQQQSA-N 334.438 -0.632 0 40 EBAB NCCCCC(=O)N1C[C@H](O)[C@@H](n2c(O)nc(=O)c3ccccc32)C1 257203508 AQJOVPIHJNMVBJ-KBPBESRZSA-N 346.387 -0.025 0 40 EBAB CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 162430 SIDXEQFMTMICKG-VGMNWLOBSA-N 337.336 -0.645 0 40 EBAB biogenic COC[C@H](O)CNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 12899390 DGGBHQUANQOWIT-LLVKDONJSA-N 347.371 -0.155 0 40 EBAB biogenic O=C1NC(=O)[C@]2(CCN(C(=O)CN3CCc4sccc4C3)C2)N1 72290701 KWYGPZWFUGSVKL-OAHLLOKOSA-N 334.401 -0.083 0 40 EBAB CN(C)C(=O)COC1CN(C(=O)CS(=O)(=O)C2CCCC2)C1 75093773 VRBNEJOZXCDOJR-UHFFFAOYSA-N 332.422 -0.341 0 40 EBAB CCC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1 105364993 ZLJVCXLTFBUWGK-OXGONZEZSA-N 342.344 -0.533 0 40 EBAB O=CN(CCCO[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 217394885 YGJQEGRHSHSHSS-NEPJUHHUSA-N 339.435 -0.774 0 40 EBAB CN(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2)CCO1 580452674 CGPCBIKBDWCDQF-HZPDHXFCSA-N 347.415 -0.055 0 40 EBAB C[C@@]1(C(=O)N[C@@H]2CC23CCN(CC(=O)NC2CC2)CC3)CCNC1=O 1016825712 LFKVPJRLCPRWJQ-CXAGYDPISA-N 348.447 -0.238 0 40 EBAB CC[n+]1c[nH]c2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1 6496836 FYLYGKGYYBVTBK-UHFFFAOYSA-O 329.336 -0.068 0 40 EBAB Nc1ncnc2c1c(Br)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49785288 ZWTPRQXZXQEKFT-FCKMSMMTSA-N 345.153 -0.613 0 40 EBAB CCc1ncncc1C(=O)NCCN1CCN(S(C)(=O)=O)CC1 65415543 ARAKEWWTYQVMNU-UHFFFAOYSA-N 341.437 -0.654 0 40 EBAB Cc1nc2n(c1C)CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C2 65478991 DDWINMHBGYEKHV-LBPRGKRZSA-N 326.422 -0.381 0 40 EBAB COc1cc2nc(CCn3c(=O)[nH][nH]c3=O)c(=O)n(C)c2cc1OC 95635223 FIFOBLAJVDEWFN-UHFFFAOYSA-N 347.331 -0.629 0 40 EBAB CN1CCN(C(=O)[C@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)CC1 96066099 IHNFDUMFYMDINU-YNEHKIRRSA-N 331.438 -0.801 0 40 EBAB CCc1nnc2n1C[C@@H](NC(=O)Cc1nc3ncccn3n1)CC2 97198672 UYTRXWLJMJRVGZ-JTQLQIEISA-N 326.364 -0.048 0 40 EBAB CC(=O)OC[C@@H]1O[C@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245239671 LMVYBLMOENOGGK-YHQUGGNUSA-N 347.320 -0.972 0 40 EBAB CC(=O)NC1CCN(C(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)CC1 257225153 FFBYWDJFNXFJEB-CQSZACIVSA-N 347.437 -0.836 0 40 EBAB CS(=O)(=O)c1cn[nH]c1[C@@H]1COCCN1C(=O)c1c[nH]cn1 257282971 OWCJHDJLKHZCJM-VIFPVBQESA-N 325.350 -0.250 0 40 EBAB CN(C)C(=O)COC[C@H]1CCOC12CN(C(=O)c1cnccn1)C2 306142766 XIZXIAWXJYYDDC-GFCCVEGCSA-N 334.376 -0.188 0 40 EBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2047175 YUDPTGPSBJVHCN-HVQZGBDUSA-N 338.312 -0.720 0 40 EBAB biogenic,in-vitro COC(CNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1)OC 5350808 YVBHWNHZPZBICC-LLVKDONJSA-N 330.381 -0.087 0 40 EBAB CCCNC(=O)[C@@H]1C[C@@H](c2cn(C)nc2C)NS(=O)(=O)N1C 12131522 KSTPQUJGSVMRMO-RYUDHWBXSA-N 329.426 -0.166 0 40 EBAB COc1ncccc1C(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 36393543 LOSSASBGLLLKJN-SNVBAGLBSA-N 341.389 -0.487 0 40 EBAB CN(CC(=O)N[C@@H]1CCCN(c2ncccn2)C1)S(C)(=O)=O 46425321 AZEXVWJUDOWBBW-LLVKDONJSA-N 327.410 -0.547 0 40 EBAB C[C@@H](C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1)n1cncn1 49016160 MUDPVMNYIBOFIP-NSHDSACASA-N 331.380 -0.006 0 40 EBAB CS[C@H](C)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 58044914 JUFDGCWVPCRESG-LLVKDONJSA-N 329.422 -0.733 0 40 EBAB COCCOc1nc(C(=O)NC(C(N)=O)C(N)=O)cc2ccccc12 71839251 DMZCGCVKQKUGGT-UHFFFAOYSA-N 346.343 -0.671 0 40 EBAB COCc1cccc(C(=O)N[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 257315404 VBDNNBGUXMUNBS-BFYDXBDKSA-N 347.415 -0.114 0 40 EBAB C[C@@]1(O)CN(C(=O)CCn2ccnc2)CC[C@H]1n1ccc(O)nc1=O 257321936 WDXXCJMPPVSCEU-MLGOLLRUSA-N 347.375 -0.240 0 40 EBAB C[C@@H](O)CNS(=O)(=O)C[C@@H]1CN(C(=O)c2cccs2)CCO1 521397017 JMUPEJIDPUAJMO-MNOVXSKESA-N 348.446 -0.111 0 40 EBAB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnc(C)c(=O)n1N 7471272 KQKOQIFZKLTIJD-VIFPVBQESA-N 343.409 -0.543 0 40 EBAB Cn1nc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 17637013 UPDOROKEPWKRJZ-SNVBAGLBSA-N 335.385 -0.221 0 40 EBAB CC(C)c1nnc2n1C[C@H](NC(=O)CN(C)S(C)(=O)=O)CC2 65475094 JLLXQYWMTHVFAU-SNVBAGLBSA-N 329.426 -0.276 0 40 EBAB C[C@H]1NC(C(=O)N2CC[C@H](C(N)=O)C2)=NN(c2ccccc2)C1=O 71821050 RJSXVBZOZFNDTF-MNOVXSKESA-N 329.360 -0.341 0 40 EBAB Cc1cccc(C(=O)N2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)n1 257218176 DCDVJZUNFSRCMI-LLVKDONJSA-N 340.405 -0.791 0 40 EBAB Cn1c(O)nc(N2CCN(c3ncnc4c3cnn4C)CC2)cc1=O 1565519610 UTDKIBJUEZNRKE-UHFFFAOYSA-N 342.363 -0.511 0 40 EBAB CC[C@H]1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 30856697 VODWHPMZOIYYKH-JTQLQIEISA-N 335.364 -0.929 0 40 EBAB C[C@H]1C[C@@H]1CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C 32385400 GTAUNRCPNWXZCK-WDEREUQCSA-N 333.392 -0.014 0 40 EBAB C[C@@]1(NS(=O)(=O)N2CCC[C@H](C(=O)O)C2)CCS(=O)(=O)C1 37656993 IJJLLAMIYAPPLV-GXSJLCMTSA-N 340.423 -0.805 0 40 EBAB C[C@H](O)CN1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1 71871074 XMEYPFGCPCJNRP-ZDUSSCGKSA-N 330.388 -0.079 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N[C@@H]2CCc3nccn3C2)n(C)c1 72278643 KKBYEQBFFNYYHZ-SNVBAGLBSA-N 337.405 -0.126 0 40 EBAB O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H](Cc1ccccc1)n1cnnn1 72857109 YXALCXCSAMUBKD-OLZOCXBDSA-N 335.389 -0.240 0 40 EBAB CCS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1 96049861 AIQPGVWGBKSJOX-CQSZACIVSA-N 342.421 -0.266 0 40 EBAB CS(=O)(=O)NC[C@@H]1OC[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]21 96065619 ORKNDJQELNWUQX-NHCYSSNCSA-N 329.378 -0.299 0 40 EBAB Cc1cc(C)n(C[C@@H]2CN(C[C@@H](O)CN3CCOCC3)CCO2)n1 106666386 ZHVONEBLJFBTEA-IRXDYDNUSA-N 338.452 -0.106 0 40 EBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3cnccn3)C2)CN1CC1CC1 247965892 SIDZHWUKUJAOQP-AWEZNQCLSA-N 345.403 -0.472 0 40 EBAB CC(=O)N1CCN(C(=O)c2noc3c2CCCC3)C[C@@H](C(N)=O)C1 257343850 ZUQSSMPBBCBBJU-NSHDSACASA-N 334.376 -0.041 0 40 EBAB CCOC(=O)[C@H](N)C(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1 595939775 ZNRVWOUGBUZRRY-ZWNOBZJWSA-N 333.344 -0.279 0 40 EBAB COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2csnn2)nn1 1549159178 GTCWQGQQHBHVSW-QJPTWQEYSA-N 326.382 -0.806 0 40 EBAB O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)Cn3ccccc3=O)C[C@H]12 1565544031 AZTSYFJLRMHKPB-QWHCGFSZSA-N 344.371 -0.270 0 40 EBAB O=C(COC(=O)CN1C(=O)CNC1=O)Nc1cccnc1Cl 15496725 SBYGYZYAQSNCBJ-UHFFFAOYSA-N 326.696 -0.232 0 40 EBAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N(CCO)CCO)[C@@H]2N(CCO)CCO 22029206 GMSYVWLXCRWKNV-KONPQCLYSA-N 344.496 -0.247 0 40 EBAB C[C@@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)c1cc(C(N)=O)n(C)c1 42747586 LTFCZNPEDQIGDY-RKDXNWHRSA-N 328.394 -0.602 0 40 EBAB Cc1ccc(N2CCC[C@@H](NCc3cc(=O)n(C)c(=O)n3C)C2)nn1 97001540 PMDGXLUQWAUZJJ-CYBMUJFWSA-N 344.419 -0.059 0 40 EBAB N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(Cn3cc[n+]4ncccc34)CS[C@@H]21 207877858 PSOARANFLNQYAR-SCRDCRAPSA-O 331.377 -0.355 0 40 EBAB O=C(CCCn1cncn1)NC[C@]1(O)CCN(c2cnccn2)C1 257214983 COEIREAJSMHWLU-OAHLLOKOSA-N 331.380 -0.394 0 40 EBAB C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCC[C@](O)(CC(N)=O)C1 591643806 ANSRTURWMOPWRA-BONVTDFDSA-N 328.413 -0.299 0 40 EBAB Cn1cnc(C(=O)N2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)n1 1565550830 GKKRYDWEYMGDAA-MNOVXSKESA-N 325.394 -0.404 0 40 EBAB COc1ccc(CCn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 2443003 PRKMMHFTUQIEOW-UHFFFAOYSA-N 330.348 -0.040 0 40 EBAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(N)=O)CC2)s1 14196980 VXDJLZMJBASYEK-UHFFFAOYSA-N 346.434 -0.442 0 40 EBAB Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C 20649781 HEQIMLLAXTWMGR-UHFFFAOYSA-N 346.391 -0.673 0 40 EBAB Cc1nn2cc(CNC(=O)[C@@H]3CCCN(CC(N)=O)C3)nc2s1 55089292 WLJDPSZAEWSZPU-SNVBAGLBSA-N 336.421 -0.087 0 40 EBAB NC(=O)CN1CCCN(C(=O)c2cn(-c3ccccc3)nn2)CC1 71829320 PTWYXXMKPYPKFJ-UHFFFAOYSA-N 328.376 -0.100 0 40 EBAB C[C@H](O)CN1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1 71871168 UUAWUZODLWWVIO-GOEBONIOSA-N 344.419 -0.018 0 40 EBAB CS(=O)(=O)NCc1ncn2c1CN(C(=O)[C@H]1CCCO1)CCC2 96259446 VVWLXOQAGAQEOC-CYBMUJFWSA-N 342.421 -0.156 0 40 EBAB O=C(CN1CCC[C@H](c2ccn[nH]2)C1)N[C@H]1CCS(=O)(=O)C1 106901804 ZLIVPLLNQJWNDA-RYUDHWBXSA-N 326.422 -0.108 0 40 EBAB Nc1nccnc1[C@H]1CN(S(=O)(=O)N2CCOCC2)CCO1 257247139 IXRHYWHEQIYTNV-SNVBAGLBSA-N 329.382 -0.991 0 40 EBAB CC(=O)N1CCN(C(=O)COc2cccc(F)c2)C[C@@H](C(N)=O)C1 257317642 VKOZUFUMVFDCKH-LBPRGKRZSA-N 337.351 -0.003 0 40 EBAB C[C@]1(NC(=S)Nc2nc(O)c3nc[nH]c3n2)CCS(=O)(=O)C1 575423757 QYGYNZXJPLHHGK-NSHDSACASA-N 342.406 -0.078 0 40 EBAB O=S1(=O)CC[C@@H](OCCOCCO[C@@H]2CCS(=O)(=O)C2)C1 5612926 DSGSXJGUAOTSTK-VXGBXAGGSA-N 342.435 -0.590 0 40 EBAB Cn1c(CN2Cc3ccccc3C[C@@H]2C(N)=O)cc(=O)n(C)c1=O 12980649 NEBUWJRQZVHCPM-CQSZACIVSA-N 328.372 -0.504 0 40 EBAB NC(=O)CN1CCC(NC(=O)N2CCN(c3ncccn3)CC2)CC1 45608545 MIFDHQOZDBOPIL-UHFFFAOYSA-N 347.423 -0.742 0 40 EBAB COC(=O)c1ccccc1N1C(=O)[C@H]2ON3CCOC[C@H]3[C@@H]2C1=O 100920568 LQOAJHYLUTUMQM-AVGNSLFASA-N 332.312 -0.023 0 40 EBAB Cn1cnc(S(=O)(=O)NC[C@]2(O)CCN(c3cnccn3)C2)c1 257245552 IQBRWXSBJAYOGA-CYBMUJFWSA-N 338.393 -0.870 0 40 EBAB CNC(=O)[C@@H]1CN(C(=O)c2cccn2C)CCN(S(C)(=O)=O)C1 257258382 KTPSVTTWYCOUSP-LLVKDONJSA-N 342.421 -0.895 0 40 EBAB CC1(C)NC(=O)N(CC(=O)N2CCO[C@H](c3cnccn3)C2)C1=O 257280666 OLVIUQKQHPFOEO-NSHDSACASA-N 333.348 -0.293 0 40 EBAB O=C(NC[C@H](O)COc1ccccc1)N[C@H]1CCS(=O)(=O)C1 41517709 CZVCQPKLDDREPX-RYUDHWBXSA-N 328.390 -0.087 0 40 EBAB O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCNC1=O 58226695 SLAVBGLEEJJGFL-UHFFFAOYSA-N 339.315 -0.471 0 40 EBAB C[C@@H](Nc1cccc2c1CCN(S(C)(=O)=O)C2)C(=O)NC(N)=O 58332836 WNLQAOFJFKMFOP-SECBINFHSA-N 340.405 0.000 0 40 EBAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71281910 DQDNHEIJDWLTGW-WOPDTQHZSA-N 344.433 -0.326 0 40 EBAB CC(=O)N1CCN(C(=O)[C@H](C)N2CCN(C[C@@H](C)O)[C@H](C)C2)CC1 71864442 NHWPTFYJKMDZSU-KFWWJZLASA-N 340.468 -0.548 0 40 EBAB CNc1ccnc(N2CCN(C(=O)c3ncc[nH]3)C[C@H](C(=O)O)C2)n1 97831073 NXZRLXAVPKVUOK-JTQLQIEISA-N 345.363 -0.095 0 40 EBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)OCCOCCOCCO 217419370 OAELNNBBQYEDAF-NSHDSACASA-N 325.383 -0.827 0 40 EBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc3oc(=O)n(C)c3c2)C1 257331023 XRBLWAFLLXRADJ-LBPRGKRZSA-N 346.387 -0.119 0 40 EBAB CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCn1ncc2c1CCCC2 1615150271 WLSWCPHFAULGBA-UNEWFSDZSA-N 337.420 -0.021 0 40 EBAB O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c(=O)[nH]1 3303248 NMDBXJQMNRYEKS-UHFFFAOYSA-N 329.312 -0.195 0 40 EBAB Cn1c(=O)c2c(nc(Br)n2CC(=O)CF)n(C)c1=O 13207417 YUYJRHGDHUOIQS-UHFFFAOYSA-N 333.117 -0.265 0 40 EBAB CS(=O)(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 31813487 YNTADIADYKMBOQ-JTQLQIEISA-N 343.380 -0.156 0 40 EBAB O=C(Cn1nnc2ccccc2c1=O)NCC(=O)Nc1cccnc1 36358968 JJDLWKKQRIYXMK-UHFFFAOYSA-N 338.327 -0.059 0 40 EBAB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)Cn1nnc2ccccc2c1=O 42735379 LBBIRRVXMBIGAV-WDEREUQCSA-N 329.360 -0.096 0 40 EBAB CC(C)[C@@H](C(=O)NCCNS(C)(=O)=O)N1C[C@@H](C)O[C@H](C)C1 58355430 UBOXNBFAAREPPN-UPJWGTAASA-N 335.470 -0.214 0 40 EBAB COC[C@H](O)CN(C)C(=O)NC[C@]1(N2CCOCC2)CCSC1 65443996 YIVZWANOPIFYEZ-UKRRQHHQSA-N 347.481 -0.157 0 40 EBAB CN(C)C[C@H]1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1 69629056 JZQWBLWDNMLNEG-LLVKDONJSA-N 347.462 -0.094 0 40 EBAB CCCN(CCC)S(=O)(=O)N1CCCN(S(N)(=O)=O)CC1 69976939 OCVZZBPBRWLFMZ-UHFFFAOYSA-N 342.487 -0.436 0 40 EBAB CN1CCC[C@]2(CCN(C(=O)CCc3n[nH]c(N)nc3=O)C2)C1=O 71315720 LCNGSHCPZYGFFD-OAHLLOKOSA-N 334.380 -0.849 0 40 EBAB CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(C(=O)c3ccnnc3)CC[C@H]21 96185290 ZOCMXNHURAKWRY-UPJWGTAASA-N 340.405 -0.497 0 40 EBAB Cc1nc2c([nH]1)CC[C@@H](C(=O)N1CCN(S(C)(=O)=O)CC1)C2 225518914 XRMHSNSNOONDFE-LLVKDONJSA-N 326.422 -0.073 0 40 EBAB O=C(c1cncnc1)N1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1 257335046 YIMMDCJOFUDLIY-KBPBESRZSA-N 332.360 -0.293 0 40 EBAB COCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O 514289013 NVMSZHRFOANMEF-SDDRHHMPSA-N 337.367 -0.209 0 40 EBAB biogenic,in-vitro O=C(CCc1nn[nH]n1)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1 585120935 YFKOXPAWEVWDCI-GFCCVEGCSA-N 344.375 -0.072 0 40 EBAB CN(C)C(=O)C[C@@]1(O)COCCN(Cc2cnc(N(C)C)nc2)C1 585279325 KIYAIPFYEOXQFM-INIZCTEOSA-N 337.424 -0.416 0 40 EBAB CN(C)CCOC[C@H]1CN(C(=O)c2cc[nH]n2)Cc2nnn(C)c21 1565548373 YENUYYMSXSDATC-LLVKDONJSA-N 333.396 -0.144 0 40 EBAB CS(=O)(=O)N1CCN2CC(=O)Nc3ccccc3OC[C@H]2C1 1772594822 YONRBBIYGYEXBV-LLVKDONJSA-N 325.390 -0.037 0 40 EBAB NC(=O)NC(=O)CCS(=O)(=O)Cc1nnnn1-c1ccccc1 44954050 AWCFSHVNIJQQOB-UHFFFAOYSA-N 338.349 -0.838 0 40 EBAB O=C(CCN1C(=O)c2ccccc2C1=O)NCCN1C(=O)CCC1=O 69814728 VRTMMFVPZDJTNL-UHFFFAOYSA-N 343.339 -0.062 0 40 EBAB CCn1nc2c(cc1=O)CN(CC(=O)N1CCN(C(C)=O)CC1)CC2 72302235 ISXAPEMXCAKJJZ-UHFFFAOYSA-N 347.419 -0.688 0 40 EBAB Cc1c(C(=O)NCc2nncn2C)cnn1[C@@H]1CCS(=O)(=O)C1 95951829 QXAVZMKCBWWZQO-SNVBAGLBSA-N 338.393 -0.390 0 40 EBAB Cn1nnc2c1CCN(C(=O)CS(C)(=O)=O)[C@H]2COCC1CC1 96045304 DWSVFIPSCIZUPU-LBPRGKRZSA-N 342.421 -0.288 0 40 EBAB CCOC[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H]1c1cnn(C)c1 585655548 QVXFRJURFNGYMA-GJZGRUSLSA-N 349.435 -0.570 0 40 EBAB C[C@@H]1C[C@@H](Nc2ncccn2)CN1C(=O)c1cc(=O)n2[nH]cnc2n1 1069120961 GQOSWGRHYYDLGN-NXEZZACHSA-N 340.347 -0.077 0 40 EBAB O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCOCC1 3525255 PNLYAVJIPRNQKB-UHFFFAOYSA-N 332.312 -0.315 0 40 EBAB CCCSc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4720769 CBOHCFKUQKUAQU-YLJFRXORSA-N 341.393 -0.478 0 40 EBAB COC(=O)Cc1cc(=O)[nH]c(S[C@H](C(=O)NC(N)=O)C(C)C)n1 5118130 BRWOCSRQHKEOPR-JTQLQIEISA-N 342.377 -0.203 0 40 EBAB CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 13424830 DGTZDQLJKGOBDZ-ZZZDWPBISA-N 344.364 -0.755 0 40 EBAB biogenic COc1ncccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 45932512 VWCRFYPGOFUQGI-UHFFFAOYSA-N 344.331 -0.524 0 40 EBAB Cc1nc(CCNS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)n[nH]1 89497114 XLLOVAWXSQCBMY-UHFFFAOYSA-N 335.389 -0.080 0 40 EBAB O=C(Nc1ccccc1)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 95408885 XROYRICJWLCPQJ-ZIAGYGMSSA-N 339.417 -0.006 0 40 EBAB Cc1cc([C@H]2CN(C(=O)CN3CCN(CCO)CC3)CCO2)ccn1 257281097 ONPBKWCHWYBJIL-QGZVFWFLSA-N 348.447 -0.100 0 40 EBAB CCc1cc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)no1 643586322 ZQQILCKNUYBIOF-MCIONIFRSA-N 325.365 -0.885 0 40 EBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 4556853 YUDPTGPSBJVHCN-CWCFIDOXSA-N 338.312 -0.720 0 40 EBAB biogenic,in-vitro O=C(O)CNC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1 7714964 WYBFWLSQRDMZNG-GXSJLCMTSA-N 346.336 -0.850 0 40 EBAB O=C(NCc1cccnc1-n1cncn1)N[C@@H]1CCS(=O)(=O)C1 44945840 HSZJDWGMEGICKL-LLVKDONJSA-N 336.377 -0.351 0 40 EBAB Cc1nc(S(=O)(=O)NCCC(=O)N2CCOC[C@H]2C)cn1C 58196999 SJTQHJABNZVNFW-SNVBAGLBSA-N 330.410 -0.356 0 40 EBAB O=C(Cn1c(-c2ccccc2)noc1=O)N[C@H]1CCS(=O)(=O)C1 58290313 ARYYQWUYTQFWLY-NSHDSACASA-N 337.357 -0.193 0 40 EBAB CCc1noc(CN(C)CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1 69709757 IDZDUQBSAYKPSX-UHFFFAOYSA-N 348.363 -0.286 0 40 EBAB CNC(=O)Cc1csc(NC(=O)[C@H]2CSCCC(=O)N2)n1 75171430 DNNPFENPCJTAKD-MRVPVSSYSA-N 328.419 -0.008 0 40 EBAB C[C@@]1(O)CN(C(=O)CN2CCCC2)CC[C@H]1n1ccc(O)nc1=O 257227418 FPEAPNULDHMVMM-MLGOLLRUSA-N 336.392 -0.431 0 40 EBAB COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(OC)nc3)C[C@@H]21 257245157 IOGMYHPNXWONJX-STQMWFEESA-N 335.360 -0.212 0 40 EBAB CNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(S(N)(=O)=O)s2)C1 566756170 XHFKTCIEZZAQLJ-VIFPVBQESA-N 345.446 -0.077 0 40 EBAB C[C@@H]1CCN(C(=O)NCCCN2C(=O)CNC2=O)C[C@@H]1C(=O)O 581009989 QWIQWPHGOYJYDQ-ZJUUUORDSA-N 326.353 -0.320 0 40 EBAB CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3ncn(C)n3)CC[C@@H]21 1565548302 BARWIRQJLVBDLU-UONOGXRCSA-N 336.440 -0.318 0 40 EBAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCO)cc1OC 16187854 LZMXUTQCEDZNHL-UHFFFAOYSA-N 332.378 -0.567 0 40 EBAB CCN1CCN(C(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)CC1 24148271 QZXBRVZRWAJMAJ-LLVKDONJSA-N 348.407 -0.841 0 40 EBAB CC(=O)N1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 36403741 HUIPMRPXSMNFQN-UHFFFAOYSA-N 340.405 -0.563 0 40 EBAB Cc1csc(N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)n1 65587892 MVRQQTIRQOQEGC-UHFFFAOYSA-N 346.478 -0.136 0 40 EBAB CN(C)C(=O)N1CCOC[C@]2(C1)CN(c1cnn(C)c1)C(=O)CO2 96051447 VGLZUOFHHPBKBQ-HNNXBMFYSA-N 337.380 -0.464 0 40 EBAB COCCOC[C@@]1(CNC(=O)c2cc(C)nn2C)C[C@H](O)[C@H](O)C1 107283950 ADKJZBAKHCGULZ-MIFYACCESA-N 341.408 -0.377 0 40 EBAB biogenic,in-vitro O=C(NC[C@]1(O)CCN(c2cnccn2)C[C@H]1O)c1cscn1 257273241 NFUXFENUUOYNBJ-BXUZGUMPSA-N 335.389 -0.335 0 40 EBAB C[C@H]1[C@H](CCNS(C)(=O)=O)COCCN1C(=O)c1cnccn1 306137468 QXGLWJDRUOZBQY-NWDGAFQWSA-N 342.421 -0.107 0 40 EBAB CC[C@@H](O)CCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C 532382034 JCNUYOACSXOQNF-SNVBAGLBSA-N 336.392 -0.143 0 40 EBAB CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@H]12 2055715656 BFZRQBOFSXCJQQ-QNWHQSFQSA-N 332.422 -0.564 0 40 EBAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCC2=O)n(C)c1=O 7735831 LFLMCBUBCQKUNR-UHFFFAOYSA-N 339.739 -0.764 0 40 EBAB Cn1ncc2c(=O)n(CCC(=O)N[C@@H]3CCCCNC3=O)cnc21 40521894 GIXWNZQSCDTPCD-LLVKDONJSA-N 332.364 -0.695 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N[C@H](C)CN2CCOCC2)n(C)c1 44940593 BLONQKZDQPLTHE-LLVKDONJSA-N 344.437 -0.616 0 40 EBAB Cn1ncc2c(=O)n(CC(=O)N3CCC[C@H](n4cncn4)C3)cnc21 72272170 USSAXSAUXWYAAA-NSHDSACASA-N 342.363 -0.415 0 40 EBAB CC(=O)N1CCC(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)CC1 257251862 JSORUSHZFCBPIZ-HUUCEWRRSA-N 325.409 -0.851 0 40 EBAB Cn1cc(-c2nccnc2CNC(=O)c2ccc(=O)n(C)n2)cn1 575620209 QZMPYIRTHGARIN-UHFFFAOYSA-N 325.332 -0.099 0 40 EBAB O=C(O)c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1O 7778001 PNCUOPJHGHBDBV-UHFFFAOYSA-N 330.362 -0.299 0 40 EBAB Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CCOCC3)ccc21 19936634 YMNRJDXTMQUABQ-UHFFFAOYSA-N 341.389 -0.258 0 40 EBAB Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 45059622 IEEPWPDVHDJAIE-MRVPVSSYSA-N 336.391 -0.539 0 40 EBAB CS(=O)(=O)N1CCC(CNC(=O)C(=O)NC[C@H]2CCCO2)CC1 49522816 HUEDREPJKFISIQ-GFCCVEGCSA-N 347.437 -0.931 0 40 EBAB COC(=O)[C@@H]1CCCN1CC(=O)Nc1cccc(S(N)(=O)=O)c1 69655870 AKEAIYNYMGTEHW-LBPRGKRZSA-N 341.389 -0.090 0 40 EBAB C[C@@H]1CN(C2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)C[C@@H](C)O1 97987803 AMCNNKJKFDOZPN-NQBHXWOUSA-N 338.408 -0.315 0 40 EBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(OC)ccc3OC)C(=O)[C@H]12 100559235 NQGHPPCPHMBYPL-QWRGUYRKSA-N 333.300 -0.306 0 40 EBAB CC[C@H]1CN(CC(=O)N2CCN(C(C)=O)CC2)CCN1C[C@H](C)O 106868214 NLRWMKPORDOZHX-HOCLYGCPSA-N 340.468 -0.546 0 40 EBAB CN1CCC(N2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)CC1 257232192 GJTZQSIQUAJBAS-HIFRSBDPSA-N 340.449 -0.625 0 40 EBAB CC(=O)N1CCCN(C(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)CC1 257265735 MABJSTMMODZSPD-CQSZACIVSA-N 347.437 -0.882 0 40 EBAB CCc1nnc(S/C(=C/C2C(=O)NC(=O)NC2=O)C(=O)O)o1 408630518 AWZHZDYKTRFPKC-HWKANZROSA-N 326.290 -0.325 0 40 EBAB CN1CCN(C[C@@]2(O)CCN(C(=O)Cc3ccccc3)C[C@@H]2O)CC1 585284668 UWDUIBSXUHFAHO-HKUYNNGSSA-N 347.459 -0.199 0 40 EBAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)Cn1cnnn1 6587126 ARNBIAXNTCYLEB-UHFFFAOYSA-N 346.347 -0.069 0 40 EBAB C[C@@H](C(N)=O)N1CCN(S(=O)(=O)c2cccc([C@@H](C)O)c2)CC1 24763951 UOPNETDAUDDQKD-NWDGAFQWSA-N 341.433 -0.080 0 40 EBAB CN(Cc1cc(=O)n(C)c(=O)n1C)S(=O)(=O)c1cccs1 32899402 AVKRAZRIEVLIDQ-UHFFFAOYSA-N 329.403 -0.034 0 40 EBAB COC(=O)CCCNC(=O)CN1CCC[C@@H](NS(C)(=O)=O)C1 69352067 IMEZUKSZKCYFPK-LLVKDONJSA-N 335.426 -0.931 0 40 EBAB NC(=O)CN1CCCN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CC1 71829326 RGUHXABMZJJBQW-AWEZNQCLSA-N 346.435 -0.287 0 40 EBAB COc1nn(C)cc1C(=O)Nc1ccc(-n2nnn(C)c2=O)cc1 75163134 FHBUTWFKRBKYEU-UHFFFAOYSA-N 329.320 -0.040 0 40 EBAB Cn1c(-c2ccccn2)nn(CCNC(=O)c2ccc(=O)[nH]c2)c1=O 85470704 BIQHCALNSGORBR-UHFFFAOYSA-N 340.343 -0.238 0 40 EBAB C[C@@H]1CN(C[C@@H](O)CN2CCC(N3CCNC3=O)CC2)C[C@@H](C)O1 106864295 SSGZCJKXRZAQRR-FMKPAKJESA-N 340.468 -0.054 0 40 EBAB Cc1ccc(O[C@H]2CCN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)nn1 225421790 ONNRDSSQCDNQGK-LBPRGKRZSA-N 345.359 -0.295 0 40 EBAB CO[C@@H]1CN[C@H](C(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)C1 583618127 FCIJZSPFAMVOTJ-STQMWFEESA-N 334.424 -0.432 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCN(CCO)C2)cn1 585087719 KPTGVWGOSOKAKC-LBPRGKRZSA-N 342.421 -0.824 0 40 EBAB COCc1nsc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1 1889118441 UGLVZHYNFNBXAG-JTQLQIEISA-N 328.394 -0.252 0 40 EBAB O=C([C@@H]1COC[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]12)N1CCCO1 2055714540 GJWSJYLOMGWNRK-RAIGVLPGSA-N 330.406 -0.163 0 40 EBAB O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)C1CC1 12444873 HPFJISOSUQVTSE-UHFFFAOYSA-N 339.421 -0.545 0 40 EBAB Cc1c(C[C@H](NC(=O)c2c(C(=O)O)cnn2C)C(=O)O)cnn1C 20615821 XLOQLKOQUUIBGU-JTQLQIEISA-N 335.320 -0.414 0 40 EBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1 28223172 OJVKEIPMCCMHBL-LLVKDONJSA-N 347.418 -0.304 0 40 EBAB O=C(CN1CCS(=O)(=O)CC1)N1CCN(Cc2ccco2)CC1 40553392 ZAZURABSUUMSBK-UHFFFAOYSA-N 341.433 -0.346 0 40 EBAB Cc1cc(C)n2nc(C(=O)NCCCNS(C)(=O)=O)nc2n1 48363278 YIWCBTNGLYHWIN-UHFFFAOYSA-N 326.382 -0.590 0 40 EBAB COC(=O)[C@@H]1C[C@H](NC(=O)c2cnc3cccc(C)n3c2=O)CN1C 65407230 MQFLLTPMWARQKY-AAEUAGOBSA-N 344.371 -0.022 0 40 EBAB COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NC(=O)N[C@@H]1CCCC[C@H]1C 69923746 YSOUKXASHMCSFA-LPWJVIDDSA-N 341.408 -0.001 0 40 EBAB CCOC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 70019079 YYANRMSVDVECKW-CYBMUJFWSA-N 348.469 -0.952 0 40 EBAB COc1ccc(C)nc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 271923081 FOPKCTKHDXTPGS-UHFFFAOYSA-N 340.361 -0.403 0 40 EBAB Cc1c(C)[n+]([O-])c([C@@H](C(C)C)C2C(=O)NC(=O)NC2=O)n1CCO 524735150 ZZYAQUBPXXFGCI-JTQLQIEISA-N 338.364 -0.548 0 40 EBAB CC(C)(C)OC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1COCCO1 585126136 QBSIGNQPCCXABW-QWRGUYRKSA-N 349.405 -0.631 0 40 EBAB CCOC(=O)Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1 3045110 GVONYEZVKLADJQ-UHFFFAOYSA-N 325.306 -0.727 0 40 EBAB CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5138991 OQQOFNMNLZCUPG-ZLGIUQBVSA-N 338.368 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40 EBAB CNC(=O)C[C@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2O1 96215016 PGPFQQMDUCUOHY-HBNTYKKESA-N 328.394 -0.666 0 40 EBAB O=C(NC[C@]1(O)CCN(Cc2nccs2)C[C@H]1O)c1cnccn1 257253656 JZTBQHKPBNJCAQ-IUODEOHRSA-N 349.416 -0.339 0 40 EBAB Cn1nc2c(c1CN1CCO[C@@H](C(=O)N3CCOCC3)C1)CCC2 1889101175 HCQWGCGGZWAHQO-MRXNPFEDSA-N 334.420 -0.032 0 40 EBAB CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cc(O)ncn2)C1 2055771954 MHAZFULCTKEXIL-OAHLLOKOSA-N 330.348 -0.244 0 40 EBAB C[C@]1(NC(=O)CN2CCC(CC(N)=O)CC2)CCS(=O)(=O)C1 44951103 IXUJLOXILHXIPG-AWEZNQCLSA-N 331.438 -0.733 0 40 EBAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N[C@@H]1CCCNC1=O 58201580 YGKIBRHPFOQMBL-SNVBAGLBSA-N 336.373 -0.880 0 40 EBAB Cc1cc(C(=O)NCCN2CCOCC2)nc(N2CCOCC2)n1 71195509 UMPDRUZOOAKWLO-UHFFFAOYSA-N 335.408 -0.316 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CSCCC(=O)N2)cc1 75171392 MJIBOEDVFCPNED-LLVKDONJSA-N 343.430 -0.428 0 40 EBAB C[C@H]1NC(C(=O)NCc2ncn(C)n2)=NN(c2ccccc2)C1=O 92532341 VVTUFAWIZIXVOM-SNVBAGLBSA-N 327.348 -0.230 0 40 EBAB NC(=O)[C@H]1COCCN1S(=O)(=O)c1c(Cl)nc2ccccn12 95455713 MFTBTUVVKVMRLS-MRVPVSSYSA-N 344.780 -0.138 0 40 EBAB O=C(CCc1nn[nH]n1)N[C@H]1CC(=O)N(CCOc2ccccc2)C1 585120936 YFKOXPAWEVWDCI-LBPRGKRZSA-N 344.375 -0.072 0 40 EBAB CN1CCC[C@@H](N2CC(NC(=O)c3cnc4c(c3)nnn4C)C2)C1=O 1030693723 SQVBNLCAHRJJBI-CYBMUJFWSA-N 343.391 -0.602 0 40 EBAB Cc1c(C2=C(Br)C(=O)N(C)C2=O)c(=O)n(C)c(=O)n1C 1590318 HCBDFLQTDJMJFF-UHFFFAOYSA-N 342.149 -0.503 0 40 EBAB O=C(O)CC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O 2136133 UNUYMHYSQOXKRD-NSHDSACASA-N 333.300 -0.169 0 40 EBAB biogenic O=C(NCCn1ccnc1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 43310708 JPFGOTBYTXPVED-CABCVRRESA-N 337.424 -0.080 0 40 EBAB CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)Cc1cccc(C(=O)O)c1 347374832 QWTUEUXNELZIKN-CYBMUJFWSA-N 347.371 -0.220 0 40 EBAB CCCCCC(=O)N[C@H]1CO[C@@H](CN2CCN(C(C)=O)CC2)[C@@H]1O 514289555 UTTGCEWJQSONGX-YQQAZPJKSA-N 341.452 -0.025 0 40 EBAB biogenic,in-vitro CC(=O)OC[C@@]1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5664177 RNYYDTIQDTUDOI-AAVRWANBSA-N 348.304 -0.937 0 40 EBAB Cn1c(CNC(=O)CCNC(=O)c2ccco2)cc(=O)n(C)c1=O 6662197 CUIHLBVSTRMJLM-UHFFFAOYSA-N 334.332 -0.887 0 40 EBAB C[C@@H](O)CNC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 9184307 JWYHFFUFUXCZBU-LLVKDONJSA-N 335.360 -0.406 0 40 EBAB O=C(CSC[C@@H](O)[C@H](O)CSCC(=O)NC1CC1)NC1CC1 40545759 HLFZXRZOXXBMSB-VXGBXAGGSA-N 348.490 -0.268 0 40 EBAB C[C@H]1CN(S(=O)(=O)NCCCCN2CCN(C)CC2)C[C@H](C)O1 65522856 BNHLSNYYMDEKMW-GJZGRUSLSA-N 348.513 -0.042 0 40 EBAB CC(=O)NCC(=O)NCC(=O)N1CCO[C@H](c2ccccc2F)C1 66688953 OJJOWDCHAWKODT-AWEZNQCLSA-N 337.351 -0.022 0 40 EBAB Cc1c(C(=O)N[C@@H]2CCCCNC2=O)cnn1-c1ccc(=O)[nH]n1 69416147 VPIOHYZTSYFEGR-LLVKDONJSA-N 330.348 -0.337 0 40 EBAB NC(=O)C1(N2CCN(C(=O)CNC(=O)C3CC3)CC2)CCCCC1 69739042 AYXDCZCRWKFFLD-UHFFFAOYSA-N 336.436 -0.155 0 40 EBAB COC[C@@H]1c2nnn(CC3CC3)c2CCN1C(=O)CS(C)(=O)=O 96045388 SQMZZKYSTIBVGX-GFCCVEGCSA-N 342.421 -0.195 0 40 EBAB CC(=O)NCC(=O)N1Cc2nccn2C[C@H](CN2CCOCC2)C1 96188520 BGQGTPNYTJRMLK-AWEZNQCLSA-N 335.408 -0.690 0 40 EBAB CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)[C@H]1C(=O)Nc1nncs1 101186941 FXBMMXGHUYVYHJ-HTQZYQBOSA-N 343.390 -0.502 0 40 EBAB C[C@@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)NC(N)=O 102381961 XMGYZVSENMGNJH-HLTSFMKQSA-N 325.321 -0.712 0 40 EBAB Nc1[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(=O)NCc1ccccc1 103119081 SWLCRSGCAIHELB-OJAKKHQRSA-N 348.359 -0.924 0 40 EBAB CNC(=O)C[C@]1(O)COCCN(C(=O)c2cn3cc(C)ccc3n2)C1 585281078 SJUREAJKJVPFBT-QGZVFWFLSA-N 346.387 -0.018 0 40 EBAB CN(C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)[C@@H]1CCS(=O)(=O)C1 8268454 GBSXJXZWATWQDG-YGRLFVJLSA-N 343.405 -0.648 0 40 EBAB CNC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1 16732565 FWBJHKPTYXOERJ-UHFFFAOYSA-N 325.390 -0.055 0 40 EBAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccn(C)n2)C[C@@H](C)O1 65496271 FLHHVTLYCFPBQG-GHMZBOCLSA-N 345.425 -0.019 0 40 EBAB CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O 104215235 IDOKHUGBOOGLQD-FOUMNBMASA-N 327.333 -0.238 0 40 EBAB CN1CCN(C(=O)[C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]2O3)CC1 107264394 MBJMXZFBRDEFHE-BFHYXJOUSA-N 335.383 -0.017 0 40 EBAB CN(C)C(=O)COC[C@H]1CN(c2ncccn2)Cc2nnn(C)c21 306138887 SKEYQOLUQGHPEJ-LLVKDONJSA-N 331.380 -0.186 0 40 EBAB O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O)C1CCOCC1 514288860 HZIDNEIYQIYOEU-RWMBFGLXSA-N 334.363 -0.002 0 40 EBAB biogenic,in-vitro O=C(O)CN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575421518 QYDVCMDSWCQKQX-GHMZBOCLSA-N 344.414 -0.072 0 40 EBAB COC(=O)C1(CNC(=O)C(F)C(=O)NCC2(C(=O)OC)CC2)CC1 585089519 UDGNGIMIINJCTD-UHFFFAOYSA-N 344.339 -0.537 0 40 EBAB OC[C@@H]1O[C@H](n2cnc3c(NCc4ccco4)ncnc32)[C@@H](O)[C@@H]1O 3873004 CAGLGYNQQSIUGX-LIBKGXAOSA-N 347.331 -0.357 0 40 EBAB biogenic Nc1nc2c(ncn2S(=O)(=O)c2ccc(C(=O)O)cc2)c(=O)[nH]1 8453438 MEDRDPSGHZOKNG-UHFFFAOYSA-N 335.301 -0.363 0 40 EBAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1CCNC1=O 9501786 ACNWQOQBSOAEHA-IUCAKERBSA-N 326.382 -0.116 0 40 EBAB Cn1ncc2c(N3CCN(CC(=O)N4CCNC4=O)CC3)ncnc21 23661675 QLUMIIDGBKGFEB-UHFFFAOYSA-N 344.379 -0.963 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)NCCNc2ncccn2)n(C)c1 47104245 YCUPBOCASXDRTP-UHFFFAOYSA-N 338.393 -0.435 0 40 EBAB COc1ccc(CN2CCN(C(=O)CN3CCNC(=O)C3)CC2)cc1 51380635 OEEUEUAGAOGMRM-UHFFFAOYSA-N 346.431 -0.229 0 40 EBAB CNC(=O)COc1ccc(S(=O)(=O)NCC(=O)N(C)C)cc1 226744090 AQHQOWIYWCYTBO-UHFFFAOYSA-N 329.378 -0.822 0 40 EBAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)CNC(C)=O 257261176 LGBFTFQBTPBKAJ-INIZCTEOSA-N 346.431 -0.376 0 40 EBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3scnc3C)C[C@H]2O)CC1 257328022 XDUIGAYMDCFFAE-CHWSQXEVSA-N 338.433 -0.199 0 40 EBAB CN(C)C(=O)[C@H]1CN(CC2(O)CCCC2)CCN(S(C)(=O)=O)C1 585282214 BSKWRIICZQTJKU-ZDUSSCGKSA-N 347.481 -0.427 0 40 EBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)CCS(C)(=O)=O)C1 2055772764 AQSIUZBJWMQPQR-AWEZNQCLSA-N 342.421 -0.619 0 40 EBAB Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5486513 VPKLCUYVISQZJY-HMECCHRJSA-N 343.343 -0.313 0 40 EBAB in-vitro CCCCn1c(=O)c2c(nc3n2CC(C)=NN3CC(N)=O)n(C)c1=O 10387008 XSSLJBIZNTZVLW-UHFFFAOYSA-N 347.379 -0.622 0 40 EBAB O=C(O)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 13029802 OJUPWFCNYPGGNT-SNVBAGLBSA-N 333.387 -0.051 0 40 EBAB CNC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 13141285 QBBSFFHBRLCGKQ-IUCAKERBSA-N 325.321 -0.840 0 40 EBAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1 25785519 KVLHJGMTAFOJNT-UHFFFAOYSA-N 346.391 -0.271 0 40 EBAB NC(=O)[C@H]1CC(C(=O)NCC(=O)N2CCCC2)=NN1c1ccccc1 32770888 RMZFYAITOYABNO-CQSZACIVSA-N 343.387 -0.155 0 40 EBAB COc1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1C(=O)O 37739573 NPRKKAMXCMSUSJ-UHFFFAOYSA-N 337.375 -0.284 0 40 EBAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC[C@@H]3C(N)=O)ccc21 51135086 QWKUFCIPXLNCKS-LLVKDONJSA-N 338.389 -0.485 0 40 EBAB C[C@@H](O)CN1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1 71871169 UUAWUZODLWWVIO-GDBMZVCRSA-N 344.419 -0.018 0 40 EBAB COCCN1[C@@H]2CN(C(=O)NC(C)C)C[C@@H]2OCCS1(=O)=O 1534645853 LOQPEFKYTDDLTA-NEPJUHHUSA-N 335.426 -0.534 0 40 EBAB Cn1c(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cccc1=O 1565544148 PLOBGBJUVKWZLQ-PWSUYJOCSA-N 325.390 -0.509 0 40 EBAB COCCNC(=O)[C@@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C[C@H]2OCC[C@H]21 1565550844 GPHFFCNRAOSYHV-XWSJDDSLSA-N 338.404 -0.495 0 40 EBAB CC(C)[C@@H](CNC(=O)CN1CCS(=O)(=O)CC1)N1CCOCC1 44967080 AUUXMJPZIKSVQJ-CQSZACIVSA-N 347.481 -0.810 0 40 EBAB C[C@@H](COc1ccc(F)cc1F)NC(=O)NC(C(N)=O)C(N)=O 56897188 PAIUYDYKOBENIL-LURJTMIESA-N 330.291 -0.630 0 40 EBAB Cc1cc(NCCNC(=O)C2=NN(C)C(=O)CC2)n2ncnc2n1 72278789 RBNAFTSLVXARLJ-UHFFFAOYSA-N 330.352 -0.431 0 40 EBAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1nc(C(=O)O)cs1 90932445 KVGCGROILCODJN-QMMMGPOBSA-N 333.391 -0.119 0 40 EBAB Cn1cc(C(=O)N2C[C@H]3OCCN(S(C)(=O)=O)C[C@H]3C2)cn1 96108045 VNZKSPCEYAUSIA-VXGBXAGGSA-N 328.394 -0.848 0 40 EBAB COc1cc(C(C)=O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2518374 QUOZWMJFTQUXON-RMEBNNNOSA-N 328.317 -0.924 0 40 EBAB Cn1c(COC(=O)c2ccc(-n3cnnn3)cc2)cc(=O)n(C)c1=O 11423541 OPTPCOQAQFUXSF-UHFFFAOYSA-N 342.315 -0.583 0 40 EBAB Nc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]2[C@@H]1O 12502232 IVOMOUWHDPKRLL-ASCDQALMSA-N 329.209 -0.817 0 40 EBAB in-vivo CN(C)C(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21 18998386 NGBAOENPCHCOCR-UHFFFAOYSA-N 344.169 -0.716 0 40 EBAB Cc1cccc(Cn2cccc(C(=O)NC(C(N)=O)C(N)=O)c2=O)c1 65512992 ZWLYODVTYJIMBK-UHFFFAOYSA-N 342.355 -0.726 0 40 EBAB CC(=O)N1CCC[C@H](C(=O)N2CCN(CCS(C)(=O)=O)CC2)C1 72256414 HFBJDGNWOCLRPN-AWEZNQCLSA-N 345.465 -0.566 0 40 EBAB CCS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2ncccc2=O)C1 96188751 IKCOPMUKBIBVRP-GFCCVEGCSA-N 337.405 -0.079 0 40 EBAB CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cnccn3)C[C@@H]21 108530337 CLPVXNJPNNHNCL-RYUDHWBXSA-N 326.378 -0.649 0 40 EBAB O=C(NCCN[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(Cl)cc1 217374632 GKIDGKHFVZZMRH-RYUDHWBXSA-N 332.809 -0.183 0 40 EBAB COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1S(N)(=O)=O 223038640 WAVDCMMXKRBZHB-UHFFFAOYSA-N 341.389 -0.320 0 40 EBAB CC(=O)N1CCC(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)CC1 257273068 NFDCRWJVIBDSEC-QGZVFWFLSA-N 347.419 -0.208 0 40 EBAB Cc1ncc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)s1 332204479 WOCDVVOSFFAGJT-UHFFFAOYSA-N 334.361 -0.163 0 40 EBAB CCCSc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4720770 CBOHCFKUQKUAQU-CIPNSKCISA-N 341.393 -0.478 0 40 EBAB CC(=O)OC[C@@H]1O[C@H]2OC(=O)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5664307 KWCILQJRTBMYNM-KQSJRHEJSA-N 331.277 -0.754 0 40 EBAB CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)NC1 26934368 PGSBGDGUWFCJQJ-UHFFFAOYSA-N 325.365 -0.045 0 40 EBAB Cn1c(=O)ccn(CC(=O)N2CCN(c3nccs3)CC2)c1=O 32925538 KERRWYLSNXNQAS-UHFFFAOYSA-N 335.389 -0.648 0 40 EBAB NC(=O)C1CCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1 44898881 BIUPOKIBLBROAJ-UHFFFAOYSA-N 346.435 -0.287 0 40 EBAB Cc1cc(CS(=O)(=O)CC(=O)N2CCC(C(N)=O)CC2)no1 46155166 LGODZXWBCICTKZ-UHFFFAOYSA-N 329.378 -0.378 0 40 EBAB CCOc1ncnc2c1CN(Cc1cc(=O)n(C)c(=O)n1C)CC2 65474249 MIZUBWVPUZTSBI-UHFFFAOYSA-N 331.376 -0.169 0 40 EBAB CNC(=O)C1(C(=O)N2CCN(c3nc(C)cc(OC)n3)CC2)CC1 69630856 GNUXTDUEUVIZOM-UHFFFAOYSA-N 333.392 -0.032 0 40 EBAB C[C@@H]1CN(CCN2C(=O)CNC2=O)CCN1c1ccc2nncn2n1 69807761 WCKFAPVGSTZDON-LLVKDONJSA-N 344.379 -0.813 0 40 EBAB NC(=O)[C@H]1CN(C(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)CCO1 89834782 FILGTBBQXQEQCT-UONOGXRCSA-N 347.371 -0.873 0 40 EBAB O=C(CCCn1cncn1)NC[C@@]1(O)CCN(c2cnccn2)C1 257214982 COEIREAJSMHWLU-HNNXBMFYSA-N 331.380 -0.394 0 40 EBAB O=C(O)[C@H]1CN(S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)CCO1 577465541 MWIJMSUBTAEJFP-GFCCVEGCSA-N 346.405 -0.497 0 40 EBAB Cn1cnc(C(=O)N2CCC3(CC2)CC(C(=O)NC2CC2)=NO3)n1 1565552616 PPPBWNWOSQTNLP-UHFFFAOYSA-N 332.364 -0.155 0 40 EBAB O=C(CCNc1ncnc2[nH]cnc12)NCCCN1CCOCC1 20676572 YGZRSWMBTHBXAV-UHFFFAOYSA-N 333.396 -0.007 0 40 EBAB COc1ncccc1CNC(=O)C1CCN(S(N)(=O)=O)CC1 33017297 RJDQEKVEZWXAPY-UHFFFAOYSA-N 328.394 -0.378 0 40 EBAB CC(C)[C@H](CNC(=O)CN1CCS(=O)(=O)CC1)N1CCOCC1 44967082 AUUXMJPZIKSVQJ-AWEZNQCLSA-N 347.481 -0.810 0 40 EBAB O=S(=O)(N1CCOCC1)N1CCN(CCc2ccccn2)CC1 46512006 GGUASDVVFSAFMA-UHFFFAOYSA-N 340.449 -0.181 0 40 EBAB O=C1CC[C@H](C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)N1 48985139 NBQBIZJPXYDZJP-GFCCVEGCSA-N 341.375 -0.411 0 40 EBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)N[C@H]2CCCCNC2=O)C1 65453676 MMZOPZRESIENEV-QWRGUYRKSA-N 332.426 -0.622 0 40 EBAB Cc1c(C(=O)N2CC[C@@H](C(N)=O)C2)cnn1[C@H]1CCS(=O)(=O)C1 71815208 GPUDPKIYGMBTSJ-MNOVXSKESA-N 340.405 -0.501 0 40 EBAB CC(=O)NC[C@@]1(O)COCCN(C(=O)CNC(=O)c2ccccc2)C1 257212175 CCGBNGICIJXLTR-KRWDZBQOSA-N 349.387 -0.858 0 40 EBAB CN1C2(CCC2)COC[C@]1(CO)CNS(=O)(=O)N1CCCC1 528480349 DPJMTVLKQOIPFK-CQSZACIVSA-N 333.454 -0.468 0 40 EBAB Cn1ccc(CC(=O)N2C[C@H]3CN(CCN4CCCC4)C(=O)[C@H]3C2)n1 1565542364 VCPOIIBFQMUEHY-ZBFHGGJFSA-N 345.447 -0.025 0 40 EBAB CC(C)Cn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O 5736940 MCMBIEGYJKZKDZ-UHFFFAOYSA-N 338.393 -0.122 0 40 EBAB CN(C)CCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 20457305 GXFMNFFFTATHOV-CYBMUJFWSA-N 327.406 -0.109 0 40 EBAB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1 28223177 OJVKEIPMCCMHBL-NSHDSACASA-N 347.418 -0.304 0 40 EBAB CC(=O)N1CCC(NC(=O)CN2CCN(c3ncccn3)CC2)CC1 52875833 DIGOWIABTBHNLQ-UHFFFAOYSA-N 346.435 -0.274 0 40 EBAB C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1 59530304 RPJZSXOGLIEASY-CZVAIAQUSA-N 328.379 -0.739 0 40 EBAB CN(C)CCN(C[C@@H]1CCCO1)C(=O)CN1CCS(=O)(=O)CC1 69442795 FMKWQMVSRFEQSR-AWEZNQCLSA-N 347.481 -0.714 0 40 EBAB COCCN[C@@H]1[C@@H](O)[C@H](NCc2ccccc2OC)[C@H]2CO[C@@H]1O2 96533302 TYNPPJNNDWJULG-OVYGPGRDSA-N 338.404 -0.126 0 40 EBAB biogenic,in-vitro C[C@]1(C(=O)N2CCOCC2)CN(CC2(O)CCOCC2)CCO1 257297572 RHWDGSXFPJDMNZ-OAHLLOKOSA-N 328.409 -0.522 0 40 EBAB O=S1(=O)CC[C@H](N(C[C@@H](O)CO)S(=O)(=O)c2ccccc2)C1 575420931 FRSHNIGXYGUWMS-NWDGAFQWSA-N 349.430 -0.782 0 40 EBAB O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O 1534639791 DNXGGCATQKVBCS-ARILJUKYSA-N 345.359 -0.197 0 40 EBAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCCC(=O)O)[C@H]2SC1 4384947 KFAZOAVBYQAACA-JOYOIKCWSA-N 328.346 0.000 0 40 EBAB biogenic Cn1nnc2c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)cnc21 12443945 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345.403 -0.136 0 40 EBAB C[C@H]1OCCN[C@@H]1C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2)C1 262101955 DTWXPSBFLMBQGG-KBXIAJHMSA-N 338.452 -0.530 0 40 EBAB O=C(O)c1ccc(S(=O)(=O)NCC2CCS(=O)(=O)CC2)cn1 567231505 BTIXLOKDWDLZBG-UHFFFAOYSA-N 348.402 -0.117 0 40 EBAB NC(=O)c1ccc(C(F)(F)F)n(CC(=O)N2CCNC2=O)c1=O 10912034 HEIHCYGVVQWXDO-UHFFFAOYSA-N 332.238 -0.482 0 40 EBAB CCCn1c(N)c(C(=O)CSc2nnnn2CC)c(=O)[nH]c1=O 21739906 DWJRHSPEXNURSC-UHFFFAOYSA-N 339.381 -0.490 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)CN2CCOCC2)o1 44943469 SCFAQEWSIHHYNW-SNVBAGLBSA-N 331.394 -0.362 0 40 EBAB CCNC(=O)NC(=O)CN1CCCC[C@H]1C(=O)N1CCOCC1 66893400 HEYCPXAFRGMSEL-LBPRGKRZSA-N 326.397 -0.455 0 40 EBAB Cc1nc([C@@H]2CCCN2C(=O)CN2CCS(=O)(=O)CC2)no1 76043201 KNVMYXKFTOGPNN-NSHDSACASA-N 328.394 -0.228 0 40 EBAB CC(C)(CO)NC[C@H](O)COc1nsnc1N1CCOCC1 77301058 HYWLHKPDWVHAKZ-JTQLQIEISA-N 332.426 -0.525 0 40 EBAB in-vitro O=C1CCC(C(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)=NN1 225781923 WLYKKLTXZXCWPJ-UHFFFAOYSA-N 343.318 -0.016 0 40 EBAB CN(C(=O)CCCN)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257238536 HLMCJEBKQWQDPH-NRUUGDAUSA-N 333.396 -0.330 0 40 EBAB CN(C)C(=O)[C@H]1CN(Cc2nccs2)CCN(S(C)(=O)=O)C1 257303569 SHSIHLFVZTYHKP-NSHDSACASA-N 346.478 -0.075 0 40 EBAB Cc1cc(C)n(CCNC(=O)[C@]2(C)CN(S(C)(=O)=O)CCO2)n1 257338295 YWTTZIHOQSPZDQ-AWEZNQCLSA-N 344.437 -0.333 0 40 EBAB Cc1cnc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)cn1 585261373 VUIDWANQWHKAKX-HIFRSBDPSA-N 349.416 -0.421 0 40 EBAB O=C(CNC(=O)NCCc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 47270535 WDUNNSVFVLYVBL-CYBMUJFWSA-N 339.417 -0.168 0 40 EBAB Cn1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(=O)n(C)c1=O 71797880 FURAPPPPMOHUDX-UHFFFAOYSA-N 334.420 -0.082 0 40 EBAB O=C1CCN(C(=O)c2nc(N3CCOCC3)ncc2Cl)CCN1 71839493 XUNVQYKLDUMVJC-UHFFFAOYSA-N 339.783 -0.071 0 40 EBAB CCN1CC[C@@]2(CCC1=O)CN(C(=O)CCn1cnnn1)CCN2C 91987386 HCTPPGKOMDMAPJ-INIZCTEOSA-N 349.439 -0.392 0 40 EBAB COc1cccc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)n1 95999335 RHVNDDLEISDFIQ-UHFFFAOYSA-N 341.389 -0.423 0 40 EBAB Cc1nn(C)cc1C(=O)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257227617 FQDVDESISWLYJK-MLGOLLRUSA-N 347.375 -0.171 0 40 EBAB C[C@H](O)CNS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 521396711 SXSVCSVRWCLBHB-NWDGAFQWSA-N 344.437 -0.428 0 40 EBAB Cn1nc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)ccc1=O 575414730 YKXXPVRJXNRWGN-JTQLQIEISA-N 340.347 -0.773 0 40 EBAB Cn1cnc(C(=O)N2CCC3(CC2)CC(NS(C)(=O)=O)C3)n1 1565545774 ONXJYGHCYKZPGC-UHFFFAOYSA-N 327.410 -0.251 0 40 EBAB COc1cccc(N2C[C@H](O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 291333 RUOUYJJVWDZDEA-JTQLQIEISA-N 343.343 -0.056 0 40 EBAB O=C(COC(=O)c1ccc2c(c1)OCO2)N[C@H]1CCS(=O)(=O)C1 4144401 MUPZDWDFNBMPOW-JTQLQIEISA-N 341.341 -0.125 0 40 EBAB CCN(CC)S(=O)(=O)N1CCN(C(=O)[C@H](C)NC(C)=O)CC1 22700014 OUTJZCKGFXQWRA-NSHDSACASA-N 334.442 -0.758 0 40 EBAB Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCc2c(nc[nH]c2=O)C1 72146844 NLOUWQKMFBWMHX-UHFFFAOYSA-N 329.360 -0.012 0 40 EBAB O=C(CN1CCOCC1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257202875 ANUFSTSYPKOJOS-CHWSQXEVSA-N 333.379 -0.379 0 40 EBAB N[C@H](CCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3cccc3cn2)C1)C(=O)O 257234959 GVUMLYMGMNCHPF-NILFDRSVSA-N 346.387 -0.112 0 40 EBAB CN(C(=O)CCC(=O)O)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257322556 WGLWNFYHJLJZIO-RVBZMBCESA-N 348.363 -0.204 0 40 EBAB O=[P@@](O)(Cc1ccccc1)OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O 5941278 ROCCZBCBIYPGQQ-FDYHWXHSSA-N 334.261 -0.810 0 40 EBAB Cc1nn(C)c(C)c1NC(=O)CN1CCN(CC(=O)NC2CC2)CC1 22800558 RXFQHELDDDVULE-UHFFFAOYSA-N 348.451 -0.128 0 40 EBAB CCCCNC(=O)CN1CCN([C@@H](C)C(=O)NC(=O)NC)CC1 23252301 QLDPHEPXJNLULH-LBPRGKRZSA-N 327.429 -0.636 0 40 EBAB CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1ccc(=O)n(C)c1=O 40513871 SKHQYNYUHNDDGT-UHFFFAOYSA-N 345.355 -0.023 0 40 EBAB Cn1ncc2c(N3CCN(CCN4CCNC4=O)CC3)ncnc21 65422199 DDZKUNJGZQLDKD-UHFFFAOYSA-N 330.396 -0.490 0 40 EBAB O=C1C[C@H](NS(=O)(=O)N2CCOCC2)CN1Cc1ccccc1 69322825 ZPPCNOISWLJPBD-AWEZNQCLSA-N 339.417 -0.046 0 40 EBAB CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C(=O)OC)cc1 69349659 CVCKWVVNCPQWSK-ZDUSSCGKSA-N 347.371 -0.060 0 40 EBAB COc1cc2c(=O)n(CCO)c(=O)n(CCN(C)C)c2cc1OC 71279164 DPLMGIRSDVVFAE-UHFFFAOYSA-N 337.376 -0.266 0 40 EBAB CC(=O)NCC(=O)NCC(=O)OCCN1C(=O)c2ccccc2C1=O 71821923 ONGJUXAFWGXSFT-UHFFFAOYSA-N 347.327 -0.922 0 40 EBAB Cc1ccc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)c(=O)n1C 95955327 SXUHLSHSZHVDCD-LLVKDONJSA-N 327.406 -0.152 0 40 EBAB O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1cncnc1 225498247 XNKASDHXCMKDLM-LTZCYQRMSA-N 344.375 -0.514 0 40 EBAB biogenic,in-vitro Cn1nc(C(=O)NCCn2c(O)nc3ncccc3c2=O)ccc1=O 575609995 FJCJZEILLCBJSX-UHFFFAOYSA-N 342.315 -0.979 0 40 EBAB Cn1c(N)c(C(=O)COC(=O)Cc2ccsc2)c(=O)n(C)c1=O 3302821 FCHYFHCFNJHKEV-UHFFFAOYSA-N 337.357 -0.304 0 40 EBAB CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1O 4900911 QEOXTWCCMCACHG-MRTXSQPYSA-N 327.333 -0.633 0 40 EBAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N[C@H]1CCCNC1=O 58201581 YGKIBRHPFOQMBL-JTQLQIEISA-N 336.373 -0.880 0 40 EBAB COc1cccc(CC(=O)N2CCN(CCC(=O)NC(N)=O)CC2)c1 58341226 YNELMYHJZXBYQN-UHFFFAOYSA-N 348.403 -0.033 0 40 EBAB CN1CCN(c2cc(N3CC[C@@]4(O)CCNC[C@H]4C3)nc(N)n2)CC1 95386486 PJWOVMMGJUQBST-GUYCJALGSA-N 347.467 -0.639 0 40 EBAB COC[C@@H]1CN(C)C(=O)[C@@H]2CCN(S(=O)(=O)N(C)C)CC[C@H]12 96043536 IKWJEDQCUBSGDH-YNEHKIRRSA-N 333.454 -0.144 0 40 EBAB CC(C)(C)C(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O 104215239 IDOKHUGBOOGLQD-ZBAXXZLZSA-N 327.333 -0.238 0 40 EBAB Cn1nccc1CN1CC[C@@](O)(CNC(=O)c2cnco2)[C@H](O)C1 257304663 SMPISPPYPNBDKG-UKRRQHHQSA-N 335.364 -0.864 0 40 EBAB C[C@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)NCc2cnn(C)c2)C1 521398254 NQCPVNSKHWRPHC-GXFFZTMASA-N 326.422 -0.046 0 40 EBAB O=C(CN1CCO[C@H](C(=O)N2CCCCC2)C1)NC[C@H]1CCCO1 1888921929 CGKCBIVGADLHTE-CABCVRRESA-N 339.436 -0.005 0 40 EBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)CN2CCOCC2)C1 2055771499 CPHMUPVWGQELSK-INIZCTEOSA-N 335.408 -0.721 0 40 EBAB CCOC(=O)[C@@]1(n2[nH]c(=O)n(-c3ccccc3)c2=O)C[C@H](C)OC1=O 1566697 GATBUXFGTOMGMX-QFYYESIMSA-N 347.327 -0.079 0 40 EBAB CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O 8624253 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CN(C)[C@H]1CCN(C(=O)C(F)(F)C(=O)N2CC[C@H](N(C)C)C2)C1 583651556 OZPNJOGAFKQQLA-RYUDHWBXSA-N 332.395 -0.053 0 40 EBAB CS(=O)(=O)NCC(=O)N1CC[C@H](Cc2ccccc2)[C@@H](O)C1 585279957 UKUVOBAGGXKREN-KGLIPLIRSA-N 326.418 -0.012 0 40 EBAB Cc1cc(C)n2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)nc2n1 40475525 NAGJEVXMCOAFKM-UHFFFAOYSA-N 338.393 -0.541 0 40 EBAB C[C@H](COc1ccc(F)cc1F)NC(=O)NC(C(N)=O)C(N)=O 56897189 PAIUYDYKOBENIL-ZCFIWIBFSA-N 330.291 -0.630 0 40 EBAB O=C([C@@H]1CCOC1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 206872221 OIPRAPGGOGXVGV-GFCCVEGCSA-N 329.364 -0.258 0 40 EBAB Cn1cccc1C(=O)N1Cc2cncn2[C@H](CNS(C)(=O)=O)C1 248129323 MQNFWXAYDPYRQU-GFCCVEGCSA-N 337.405 -0.032 0 40 EBAB NC(=O)C[C@@]1(O)COCCN(C(=O)CN2CCc3ccccc32)C1 585280148 BTGZSNFOCMEXMM-KRWDZBQOSA-N 333.388 -0.486 0 40 EBAB Cn1c(=O)n(C)c2c(N3CCN(c4ncccn4)CC3)ncnc21 2087018034 IJJXTEPNXPSVRR-UHFFFAOYSA-N 326.364 -0.216 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)COc2ccccc2C(N)=O)CC1 18258856 SHJULXJYNIDLEM-UHFFFAOYSA-N 341.389 -0.732 0 40 EBAB CNc1ncc(C(=O)N2CCO[C@](C)(C(=O)N3CCOCC3)C2)cn1 19746969 URPDRKQZJGGZPF-INIZCTEOSA-N 349.391 -0.392 0 40 EBAB C[C@@H](O)CN1CCN(C(=O)c2ccccc2S(N)(=O)=O)CC1 58990811 WXQWOLYKSAEYHP-LLVKDONJSA-N 327.406 -0.527 0 40 EBAB NS(=O)(=O)c1ccc(OCCN[C@@H]2CCc3ncnn3C2)cc1 69621148 NNVWKNXVYOCYQC-LLVKDONJSA-N 337.405 -0.091 0 40 EBAB Cc1nc(C)n(CCn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)n1 75104942 YCCJBBREWLNUFM-UHFFFAOYSA-N 337.771 -0.004 0 40 EBAB CCOC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 102388366 CXKVIBNIVIBBIO-AOOOYVTPSA-N 340.332 -0.023 0 40 EBAB COCCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O 222654748 JFZZVQPTUYTMIZ-UHFFFAOYSA-N 327.337 -0.897 0 40 EBAB Cn1nc(-c2cnccn2)cc1CNC(=O)c1ccc(=O)n(C)n1 253473473 VGSBZPMUJLEAOR-UHFFFAOYSA-N 325.332 -0.099 0 40 EBAB CN(C(=O)CCCn1cncn1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257323030 WIMNBRICLIUNER-IIAWOOMASA-N 337.424 -0.259 0 40 EBAB COc1cc(OC)nc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1 1889124932 UVKNCBOQNFVTSF-LLVKDONJSA-N 338.364 -0.442 0 40 EBAB COCC(=O)N1CCO[C@H]2[C@@H]1CC[C@@H]2CNC(=O)c1cnccn1 2055725629 NXKMYTJUVNQXMS-OSAQELSMSA-N 334.376 -0.141 0 40 EBAB CCNC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cccn1)CO2 2332243189 QDFFGCOVURCWCX-NSHDSACASA-N 328.394 -0.519 0 40 EBAB O=C1NC(=O)C([C@@H]2c3ccccc3Oc3[nH]c(=O)[nH]c(=O)c32)C(=O)N1 2132377 TYOASCKTVMEBDL-ZETCQYMHSA-N 342.267 -0.717 0 40 EBAB biogenic O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br 12503434 ODZBBRURCPAEIQ-RNVICZODSA-N 333.138 -0.457 0 40 EBAB in-vivo O=C(CN1CCN(C(=O)c2ccc(O)nn2)CC1)N1CCCCC1 22697333 ZZCFEZDWWHWXLL-UHFFFAOYSA-N 333.392 -0.048 0 40 EBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccnc1N1CCOCC1 32903995 WSUFTABHLCCSOT-LLVKDONJSA-N 325.390 -0.165 0 40 EBAB CC(=O)N1CCN(CCNS(=O)(=O)N2CCC[C@@H](C)C2)CC1 58178064 IODVIPIMLATJMN-CYBMUJFWSA-N 332.470 -0.283 0 40 EBAB O=c1c2ncn(CN3CCOCC3)c2ncn1CN1CCOCC1 59483921 QQQMXFJJNAEWFI-UHFFFAOYSA-N 334.380 -0.828 0 40 EBAB CN(C)CC(=O)N1CCOC[C@@H]1c1nccc(N2CCOCC2)n1 96218867 JOYWFZMXWDFPNB-CYBMUJFWSA-N 335.408 -0.225 0 40 EBAB CN[C@H]1C[C@H](O)[C@@](O)(CN2CCN(c3ccccc3)CC2)[C@H](O)C1 257288051 PSPDYDKWPLNSTJ-QOQWGRSLSA-N 335.448 -0.357 0 40 EBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CCn2nccc2C)C1 257336445 YOLHQTVYCJHQEG-CQSZACIVSA-N 335.408 -0.365 0 40 EBAB Cn1cccc(C(=O)N[C@@H]2CCN(c3nccn4cnnc34)C2)c1=O 575607671 OLQDFHFRQMYCOF-LLVKDONJSA-N 339.359 -0.168 0 40 EBAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1 4236121 RSLPAKFIOYPFRB-REWJHTLYSA-N 342.373 -0.550 0 40 EBAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccco1 20637050 RNZORYISVDYHMD-STQMWFEESA-N 348.359 -0.240 0 40 EBAB CCCc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[nH]n1 29832531 WTVJJZQIIMWUSL-UHFFFAOYSA-N 349.347 -0.619 0 40 EBAB CC[C@H](O)CN1CCN(C(=O)c2csc(S(N)(=O)=O)c2)CC1 69841952 LXSPNFSDRFKQMP-NSHDSACASA-N 347.462 -0.076 0 40 EBAB O=C(CNC(=O)c1cnccn1)NCCCc1nnc2ccccn12 95479751 MJNUTIBNESTSSA-UHFFFAOYSA-N 339.359 -0.002 0 40 EBAB CN(C)C(=O)COC[C@H]1CN(S(C)(=O)=O)Cc2ncn(C)c21 96044887 KGVLXNOCUKDGNB-SNVBAGLBSA-N 330.410 -0.616 0 40 EBAB Cn1nnnc1COc1cccc(C(=O)NCCN2CCOCC2)c1 96101343 QJIAHLKCGJKBDW-UHFFFAOYSA-N 346.391 -0.149 0 40 EBAB CC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1S[C@@H]1N=C(N)NN1 100998424 CATQSCBLYQYPDS-TVQRCGJNSA-N 333.377 -0.709 0 40 EBAB O=C(O)c1ccc(NCCCO)c(S(=O)(=O)NCCCO)c1 217461554 FFUCQMIXMAVDOM-UHFFFAOYSA-N 332.378 -0.160 0 40 EBAB Cc1cc(C)nc(N2C[C@@H](O)[C@](O)(CNC(=O)c3cc[nH]n3)C2)n1 257328531 XGBGBIJMEJJNGH-DOMZBBRYSA-N 332.364 -0.841 0 40 EBAB COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1 575608630 WIGBQCCYVDBLGJ-UHFFFAOYSA-N 347.379 -0.564 0 40 EBAB CN1CC[C@@H](C(=O)NC/C=C/CNC(=O)c2ccc(C(N)=O)[nH]2)C1 1501865535 ZWFHHSKZUDQZFY-KXMPLOMGSA-N 333.392 -0.533 0 40 EBAB Cn1c(=O)c2ncn(CC(=O)Nc3ccc(O)cc3)c2n(C)c1=O 612219 KURCJDGIZULLDT-UHFFFAOYSA-N 329.316 -0.222 0 40 EBAB Cc1nn(C)cc1S(=O)(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 1459687 VPYKKCCZUJHSRQ-GFCCVEGCSA-N 342.421 -0.260 0 40 EBAB COC(=O)[C@]1(CO)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21 4884114 DWPZHWHFAFDGEB-AZKPJATDSA-N 336.319 -0.395 0 40 EBAB CC1(C)CC(NC(=O)C(=O)Nc2c[nH]c(=O)[nH]c2=O)CC(C)(C)N1 12322341 OXNWTLUNKRGHGD-UHFFFAOYSA-N 337.380 -0.573 0 40 EBAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38275730 ZRAWPYYLRZSVEU-KSTCHIGDSA-N 347.320 -0.972 0 40 EBAB in-vitro NC(=O)CN1CCC(NC(=O)c2ccc(-n3cccn3)nc2)CC1 43122504 CTHCZBQNWOBSAF-UHFFFAOYSA-N 328.376 -0.053 0 40 EBAB Cn1c(=O)c2cc(NC(=O)NCCn3ccnc3)cnc2n(C)c1=O 58213255 LNNOEOQKOKSOHP-UHFFFAOYSA-N 343.347 -0.350 0 40 EBAB CC(=O)N1CCN(C)[C@H](C(=O)N2CC(c3cc(=O)[nH]c(C)n3)C2)C1 72367408 FQNKRIORLKPKBW-AWEZNQCLSA-N 333.392 -0.833 0 40 EBAB C[C@@H]1CN(C[C@H]2CCCN2CC(=O)N2CCNC(=O)C2)C[C@@H](C)O1 106865305 GOXDEAQVSXJJPK-RBSFLKMASA-N 338.452 -0.482 0 40 EBAB COCCNC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 3295516 VTOBEELYPUDIOH-MRXNPFEDSA-N 333.344 -0.021 0 40 EBAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 32914937 HSLZMGINAVSWHY-PHIMTYICSA-N 343.405 -0.456 0 40 EBAB Cc1cc(CS(=O)(=O)CC(=O)N[C@@H]2CCCCNC2=O)on1 40528536 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Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)O)O1 12958401 KHWCHTKSEGGWEX-FSDSQADBSA-N 331.225 -0.834 0 40 EBAB O=S1(=O)CC=C(NC(=S)OCCOCCOCCO)C1 217418511 KSLFBXQSDQVCPC-UHFFFAOYSA-N 325.408 -0.785 0 40 EBAB Nn1c(CCCN2CCOCC2)nnc1CCCN1CCOCC1 225149397 YJDCTEIQNUVUNC-UHFFFAOYSA-N 338.456 -0.479 0 40 EBAB CCOCC(=O)N1Cc2ccnn2C[C@@H](CCNS(C)(=O)=O)C1 248317833 NSJRPMGIDKLTOO-LBPRGKRZSA-N 344.437 -0.183 0 40 EBAB CN1CC[C@H](C(=O)NC/C=C/CNC(=O)c2ccc(C(N)=O)[nH]2)C1 1501865538 ZWFHHSKZUDQZFY-VUDBWIFFSA-N 333.392 -0.533 0 40 EBAB COc1ccc(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cc1OC 1615131112 MTHVVGBNICKFDN-HSMVNMDESA-N 325.361 -0.127 0 40 EBAB Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 519404 YUDPTGPSBJVHCN-GAUGTXIDSA-N 338.312 -0.720 0 40 EBAB biogenic CC[C@@H]1CN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 44907888 CLVQJMRCTLVPSS-LLVKDONJSA-N 349.391 -0.539 0 40 EBAB CN(C)C(=O)CN1CCN(C)C(=O)[C@@]12CCN(Cc1nccn1C)C2 96076918 VRFPJLHUSFDYCD-KRWDZBQOSA-N 348.451 -0.773 0 40 EBAB COCC(=O)N1CCC2(CC1)O[C@@H](C(=O)N(C)C)Cn1ccnc12 96144840 WRYKRBZMDGJIDE-GFCCVEGCSA-N 336.392 -0.166 0 40 EBAB Cn1ncc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1Cl 96181067 YTOZMMRJDCAUTJ-UHFFFAOYSA-N 349.844 -0.620 0 40 EBAB C[C@H](C(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1)S(C)(=O)=O 106564102 DAALAZKCZXVURU-FRRDWIJNSA-N 334.438 -0.727 0 40 EBAB COCC(=O)NC[C@]1(O)CCN(Cc2ccccc2OC)C[C@H]1O 257206217 BCLNFIHVTORNFN-NVXWUHKLSA-N 338.404 -0.245 0 40 EBAB O=C1CN([C@@H]2CC[C@@H](NC(=O)CCCn3cccn3)[C@H]2O)CCN1 257230375 GCAUNOHDSCZPFG-XJKCOSOUSA-N 335.408 -0.897 0 40 EBAB NC(=O)[C@H]1CN(C(=O)c2cncnc2)CCN(C2CCOCC2)C1 257241901 IADZHKWUWQRDFY-CYBMUJFWSA-N 333.392 -0.485 0 40 EBAB CCN(C)C(=O)c1cnc2n1C[C@H](NC(=O)c1ncn(C)n1)CC2 2055747186 OEVXYBKMGNXQBZ-SNVBAGLBSA-N 331.380 -0.152 0 40 EBAB NC(=O)C(C(N)=O)[C@H]1OC(=O)C(Br)=C1Br 3102185 RXDQAARHPUKXPE-SCSAIBSYSA-N 341.943 -0.500 0 40 EBAB C[C@@H]1c2cccn2CCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 12891068 IAUGFEOHYPUCAT-SNVBAGLBSA-N 338.389 -0.349 0 40 EBAB O=C(NCc1nnc2n1CCCCC2)N[C@@H]1CCS(=O)(=O)C1 42873010 GCXRGRKIKMZZTH-SNVBAGLBSA-N 327.410 -0.009 0 40 EBAB CS(=O)(=O)N[C@H]1CCCN(C(=O)NCCCn2cccn2)C1 45714338 WGUXEHJNHCNCPL-LBPRGKRZSA-N 329.426 -0.004 0 40 EBAB O=C(CNc1ccc(F)cc1OCCO)N[C@@H]1CCS(=O)(=O)C1 58291842 ZDKUGLGEYINLEW-LLVKDONJSA-N 346.380 -0.088 0 40 EBAB O=C(O)[C@H]1COCCN1C(=O)Cn1cc(Br)ccc1=O 88375452 ZDQFXVFOVXCEEX-SECBINFHSA-N 345.149 -0.077 0 40 EBAB CCOC(=O)[C@@H](CO)NC(=O)CCn1nnc2ccccc2c1=O 95456351 JZRGQYSPQVJJHC-GFCCVEGCSA-N 334.332 -0.778 0 40 EBAB COCC(=O)N1CCOC[C@]2(CC[C@@H](Cn3ncccc3=O)O2)C1 96160775 XZWZZMLKFPRAFE-BBRMVZONSA-N 337.376 -0.334 0 40 EBAB NS(=O)(=O)c1ccc(N2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1 218712051 AWISPRLGDDVMCE-VIFPVBQESA-N 327.318 -0.376 0 40 EBAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](N(CCO)CCO)[C@H]2N(CCO)CCO 245239212 GMSYVWLXCRWKNV-CUSZFKRNSA-N 344.496 -0.247 0 40 EBAB C[C@@]1(C(=O)NCCN2CCCCC2)CN(S(C)(=O)=O)CCO1 257312409 UNVHVLILZKGWFY-AWEZNQCLSA-N 333.454 -0.361 0 40 EBAB CC1(C)S[C@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@@H]1C(=O)O 17004956 JBSBDUODFNGBJT-MRTMQBJTSA-N 327.406 -0.110 0 40 EBAB COCCNC(=O)CCc1nnc2ccc(N3CCOCC3)nn12 21636665 BJFBUALUMDWFJQ-UHFFFAOYSA-N 334.380 -0.344 0 40 EBAB CNC(=O)CN(C)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 40477527 ZQVHHQCENPVXTC-UHFFFAOYSA-N 334.419 -0.324 0 40 EBAB C[C@H]1CN(C[C@H](O)CN2CCO[C@H](Cn3cncn3)C2)C[C@@H](C)O1 69975995 HXLCWPRNBIMFHH-QXSJWSMHSA-N 339.440 -0.551 0 40 EBAB CN1CCN(CCCNc2c(N3CCN(C)CC3)c(=O)c2=O)CC1 101683308 JTZGBWIQADKFMN-UHFFFAOYSA-N 335.452 -0.916 0 40 EBAB CC(C)n1nc2n(c(=O)c1=O)C[C@]1(CCN(C(=O)C3CC3)C1)OC2 306127670 GEMSNCNYXAKYRP-MRXNPFEDSA-N 334.376 -0.103 0 40 EBAB CNC(=O)[C@H]1COC2(CN(C(=O)[C@H]3Cc4ccccc4O3)C2)CN1C 575404785 OLBGSQYLGKLELT-UKRRQHHQSA-N 345.399 -0.352 0 40 EBAB CN(C)c1ncc2c(n1)CC[C@H](NC(=O)Cn1ncccc1=O)C2 618256189 FAQOPHSEJPDZIC-LBPRGKRZSA-N 328.376 -0.227 0 40 EBAB O[C@@H]1COC[C@H]1N1CCN(c2nccc(N3CCOCC3)n2)CC1 2087122896 MMPORIBYEHJWPI-ZIAGYGMSSA-N 335.408 -0.805 0 40 EBAB O=c1[nH]nc(O)c2c1C(c1ccncc1)c1c(c(O)n[nH]c1=O)N2 8672821 GKWXMNWBOIFQTJ-UHFFFAOYSA-N 326.272 -0.103 0 40 EBAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1cc(=O)n2ccccc2n1 24805949 KJGDIDGCDUQVFV-GFCCVEGCSA-N 330.344 -0.442 0 40 EBAB CC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 71881021 STJVFJOOMYRZRM-OLZOCXBDSA-N 333.454 -0.675 0 40 EBAB COC(=O)C[C@@H](NC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)OC 72245348 DORNZVJFJIZQAB-SNVBAGLBSA-N 349.343 -0.439 0 40 EBAB CS(=O)(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3CCO)C1 97200279 QZFGFZRTFWBLKY-SNVBAGLBSA-N 340.409 -0.663 0 40 EBAB C[C@@H]1CN(C[C@H](O)CN2C(=O)N[C@@]3(CCSC3)C2=O)C[C@@H](C)O1 106864274 ZOHKFWDPEMCSAW-MCYUEQNJSA-N 343.449 -0.116 0 40 EBAB Cc1cc(C(=O)N2Cc3ccnn3[C@@H](CNS(C)(=O)=O)C2)no1 253479191 PDZABMDTCHPVJA-NSHDSACASA-N 339.377 -0.074 0 40 EBAB CC(C)(N)C(=O)N1CCOC[C@](O)(CNC(=O)c2cscn2)C1 257208311 BLPPQMDHXJKTFW-AWEZNQCLSA-N 342.421 -0.800 0 40 EBAB Cc1ncncc1C(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1 257277200 NWVXYTJUFGZXRG-MLGOLLRUSA-N 345.359 -0.114 0 40 EBAB CC(C)NC(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1 514288872 CPODUSLAAOPHDU-ZJUUUORDSA-N 326.378 -0.077 0 40 EBAB biogenic,in-vitro CN1CCc2ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc21 548537723 JZGSMFNDMFQAAA-UHFFFAOYSA-N 328.346 -0.161 0 40 EBAB Cc1cccc(C[C@H](CO)NC(=O)c2nc(N)nc(N(C)C)n2)c1 566402809 IBVXMMHTHHFYPG-GFCCVEGCSA-N 330.392 0.162 0 40 EBAB CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)CCS(C)(=O)=O)C[C@H]1O2 1565547759 RYTOUGNGPDQHPV-RWMBFGLXSA-N 346.449 -0.191 0 40 EBAB Cc1cc(C=C(C(N)=O)C(N)=O)c(C)cc1C=C(C(N)=O)C(N)=O 3178013 PMXHWODNTUNSGZ-UHFFFAOYSA-N 330.344 -0.989 0 40 EBAB CNC(=O)[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)c2ccccc2O1 10908900 BPRKDWBDWUTSTO-AWEZNQCLSA-N 344.371 -0.402 0 40 EBAB CC[C@H]1CN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 44907891 CLVQJMRCTLVPSS-NSHDSACASA-N 349.391 -0.539 0 40 EBAB O=C([C@@H]1C[C@@H](O)CN1)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1 72143603 LQJAKCVBQYSBKE-MFKMUULPSA-N 341.371 -0.561 0 40 EBAB C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)O 245229763 FHLRNMBOHDMUAS-MUTHATFUSA-N 345.348 -0.028 0 40 EBAB CN(C)C(=O)[C@@H]1CN(Cc2cncn2C)CCN(S(C)(=O)=O)C1 257255919 KJKGFPFSMVPXCA-GFCCVEGCSA-N 343.453 -0.798 0 40 EBAB Cc1cc(O)nc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 257259668 KZLCCRJPERLSPL-SNVBAGLBSA-N 325.350 -0.024 0 40 EBAB O=C(O)CCCC(=O)N[C@H]1CCC[C@H](n2ccc(O)nc2=O)[C@H]1O 257265839 MAOQRPFZLZXBAR-BHDSKKPTSA-N 339.348 -0.226 0 40 EBAB O=C(c1cccnn1)N1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1 257306738 SVPUGHNJCNXTRN-KBPBESRZSA-N 332.360 -0.293 0 40 EBAB O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O)N1CCOCC1 514288812 DVQQLHGXGNIKJR-SDDRHHMPSA-N 335.351 -0.503 0 40 EBAB biogenic,in-vitro O=C(NCCn1cnc(-c2nn[nH]n2)n1)[C@@H]1CSCCS1 1593109731 NLVKVDLVNAJJNH-ZETCQYMHSA-N 326.411 -0.577 0 40 EBAB CCc1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c1 4262857 ORMCLWSFCWYALT-OTJKEOIZSA-N 325.361 -0.429 0 40 EBAB Cn1c(=O)c2c(ncn2CCC(=O)NC[C@H]2CCCO2)n(C)c1=O 4943389 URWNQGNHATYEIP-SNVBAGLBSA-N 335.364 -0.881 0 40 EBAB CCC(CC)N(CCOC)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 32935856 BISQVBKAUKVPSV-UHFFFAOYSA-N 347.437 -0.090 0 40 EBAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(N)=O 37198767 KRPCRPZEZRQAMB-JTQLQIEISA-N 344.462 -0.016 0 40 EBAB CN(C)C[C@@H]1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1 69629053 JZQWBLWDNMLNEG-NSHDSACASA-N 347.462 -0.094 0 40 EBAB CCOC(=O)c1c[nH]n(CC(=O)Nc2cnn(CCOC)c2)c1=N 100994489 XKVPBQJTRPGZGB-UHFFFAOYSA-N 336.352 -0.046 0 40 EBAB O=C(NC[C@]1(O)CCN(Cc2ccccn2)C[C@H]1O)c1cnccn1 257262061 LJWLHENZWORLJK-NVXWUHKLSA-N 343.387 -0.401 0 40 EBAB N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3cccc3cn2)C1 257286816 PNEBYCQPMRFEGC-TUKIKUTGSA-N 346.387 -0.112 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N2CSC[C@H]2C(=O)OC)cn1 591589548 STWNLPJEECSFHM-VIFPVBQESA-N 345.402 -0.322 0 40 EBAB CN(C)C(=O)CN1C(=O)CCC12CCN(C(=O)C1CC(O)C1)CC2 1565545691 KXZZLIQXANCHDR-UHFFFAOYSA-N 337.420 -0.171 0 40 EBAB O=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1CCOCC1 6547641 MRFHYEPDHYKRQH-UHFFFAOYSA-N 331.328 -0.202 0 40 EBAB CC(=O)N1CCN(CC(=O)NCC(C)(C)N2CCOCC2)CC1 15257405 PAIAAHXWJKEMCI-UHFFFAOYSA-N 326.441 -0.623 0 40 EBAB O=C([C@H]1CCCO1)N1CCN(CCn2nc3ccccn3c2=O)CC1 45735427 YROHAVIXZDYPPE-CQSZACIVSA-N 345.403 -0.181 0 40 EBAB CC(C)[C@@H](C(=O)NC1CCN(c2nnnn2C)CC1)N1CCCC1=O 65621826 RZUPYHAZWHBZRL-AWEZNQCLSA-N 349.439 -0.058 0 40 EBAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)[C@H]2CCC(=O)N2)c1 68085218 DVMLSMAQNGUABS-GFCCVEGCSA-N 339.417 -0.023 0 40 EBAB Cc1nc(CN2CCC[C@H](NC[C@H](O)CN3CCOCC3)C2)no1 72253920 RDPXVKHCBZGFNI-GJZGRUSLSA-N 339.440 -0.375 0 40 EBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(COCC(=O)N2CCCC2)C1 96108814 KMEOULCSJDWXKI-OCCSQVGLSA-N 332.422 -0.467 0 40 EBAB Cc1nnc2n1C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)CC2 97198917 TZFSPKQOMVTGGC-NWDGAFQWSA-N 341.437 -0.311 0 40 EBAB COc1cc(CCC(=O)N2CCN(C(C)=O)C[C@H](C(N)=O)C2)on1 257245973 IRXYYNCYDWYIIL-NSHDSACASA-N 338.364 -0.592 0 40 EBAB CN(C(=S)N[C@@]1(C)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 4304936 UOFZPCYYVNZEII-ONGXEEELSA-N 340.492 -0.443 0 40 EBAB C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(N)=O 4495277 WOWRAFBHQDKEMF-MRVPVSSYSA-N 325.346 -0.468 0 40 EBAB Cc1cc(NC(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)no1 7029362 PRDYFCFTJGFKJZ-MRVPVSSYSA-N 332.320 -0.070 0 40 EBAB C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(=O)O 13424892 FHLRNMBOHDMUAS-ONVQHESSSA-N 345.348 -0.028 0 40 EBAB biogenic O=C1CN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CCN1 14093264 FLTWVCWKZDENRJ-UHFFFAOYSA-N 334.332 -0.462 0 40 EBAB CC(C)NC(=O)[C@@H](C)N1CCN(CC(=O)N2CCOCC2)CC1 23289238 TXBYEQGEDNPCFZ-CQSZACIVSA-N 326.441 -0.624 0 40 EBAB Cc1cc(CS(=O)(=O)CC(=O)N[C@@H]2CCCCNC2=O)no1 40528898 YCUQDFZPENSHHV-LLVKDONJSA-N 329.378 -0.317 0 40 EBAB O=C1c2cnc(N3CCOCC3)nc2CN1[C@@H]1CCS(=O)(=O)C1 46088765 PTQJEXHWWJNXIE-SNVBAGLBSA-N 338.389 -0.544 0 40 EBAB CCCNC(=O)N[C@@H]1C[C@H](Cn2cc(COC)nn2)[C@@H](O)[C@H]1O 225504347 CHXSTTIVIRWLRH-JHEVNIALSA-N 327.385 -0.756 0 40 EBAB biogenic,in-vitro CN(C)S(=O)(=O)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 225606852 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CNc1cc(N2CC[C@](O)(CNC(=O)c3ccnn3C)C2)ncn1 257202052 AKGLQTHYZIVFHI-HNNXBMFYSA-N 331.380 -0.377 0 40 EBAB CNC(=O)[C@H]1CN(C)CCN(S(=O)(=O)c2cccc(OC)c2)C1 257207328 BHGQHWKQSUFDID-LBPRGKRZSA-N 341.433 -0.007 0 40 EBAB Cc1nc(C)n(CCNC(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)n1 257293662 QQPUGRSXHKAILM-CYBMUJFWSA-N 345.425 -0.938 0 40 EBAB Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(C(=O)c3ccco3)C1)OC2 306145037 ZVVKEKQRKWKWJH-HNNXBMFYSA-N 332.316 -0.650 0 40 EBAB CCOC(=O)C1=C[C@](C)(C(=O)OCC)Nc2c(nc(N)[nH]c2=O)N1 8665366 VXNZPAGSGBYICC-CQSZACIVSA-N 337.336 -0.042 0 40 EBAB O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C\Br 29485035 ODZBBRURCPAEIQ-SEJLYQOQSA-N 333.138 -0.457 0 40 EBAB CC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 144460260 NWZYTZHMCGWGOF-JKHVCSBRSA-N 332.393 -0.461 0 40 EBAB biogenic,in-vitro CS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)Cn1ncccc1=O)C2 225667110 GPIHWHOENAWMLH-RYUDHWBXSA-N 340.405 -0.686 0 40 EBAB O=C(NC[C@@]1(O)COCCN(Cc2cc[nH]n2)C1)c1cnccn1 257206676 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EBAB CCNC(=O)CN(CC)S(=O)(=O)N1CCC[C@H](C(=O)OCC)C1 46797422 SNDXRTBJNGLWNX-LBPRGKRZSA-N 349.453 -0.036 0 40 EBAB COc1cc(C)nc(N2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)n1 69630232 GHQYXEBHYOIPNI-GFCCVEGCSA-N 333.392 -0.079 0 40 EBAB COCC(=O)N1CC[C@]2(COCc3cnc(N4CCOCC4)nc32)C1 96244196 WYDGHCVEDVZFSV-QGZVFWFLSA-N 348.403 -0.040 0 40 EBAB Cc1nc(CO[C@H]2[C@@H]3COCCN3C[C@H]2NS(C)(=O)=O)cs1 248040111 ONZYSLSVCJXWQY-FRRDWIJNSA-N 347.462 -0.031 0 40 EBAB O=C(c1cnc(O)nc1O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257269484 MQEUPYTUHMGNRL-NXEZZACHSA-N 344.318 -0.196 0 40 EBAB CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(C)C)C2 514288817 FUNAEYIDIQUZMY-LSDHHAIUSA-N 338.452 -0.747 0 40 EBAB biogenic,in-vitro CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)Cn1ccc(C)cc1=O 585287709 BULLSCTZZVZRDL-CPUCHLNUSA-N 338.404 -0.236 0 40 EBAB CC(=O)N1CCC(N[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(C3CC3)nn2)CC1 1549161875 OWCZFJAQAMIVJB-GVDBMIGSSA-N 349.435 -0.116 0 40 EBAB CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(C(=O)c2ccncn2)CC1 2055746129 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O=C(CCN1C(=O)c2cccnc2C1=O)N[C@@H]1CCS(=O)(=O)C1 79479983 FKZUOUZXVQOZNK-SECBINFHSA-N 337.357 -0.629 0 40 EBAB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccoc3)C[C@@H]2N1S(C)(=O)=O 96182856 OZXYIXBLUKSJHJ-UTUOFQBUSA-N 341.389 -0.500 0 40 EBAB CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2 227168508 XYYUQNZDSICZLT-MRVPVSSYSA-N 327.362 -0.180 0 40 EBAB Cn1cnc(C(=O)N2C[C@@H]3COC[C@]3(CNC(=O)CC3CC3)C2)n1 585108301 VCWZELACUSRBCO-WBMJQRKESA-N 333.392 -0.180 0 40 EBAB CN(C)C(=O)NCc1nnc2n1CCCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565547549 KIEGXQHALZILMZ-YABSGUDNSA-N 348.407 -0.326 0 40 EBAB CCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 1838850 BAGULKNWNIXGPR-UHFFFAOYSA-N 325.369 -0.092 0 40 EBAB COc1ccc(N2C[C@@H](NC(=O)N(CCO)CCO)CC2=O)cc1 5190412 DZZBGAIEKAPILT-LBPRGKRZSA-N 337.376 -0.203 0 40 EBAB CCCNC(=O)[C@@H]1C[C@H](c2cn(C)nc2C)NS(=O)(=O)N1C 12131531 KSTPQUJGSVMRMO-NEPJUHHUSA-N 329.426 -0.166 0 40 EBAB Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)N1CCNC(=O)C1 40540128 AGRANWAYJMCPID-ZDUSSCGKSA-N 332.339 -0.137 0 40 EBAB CN(Cc1cnn(C)c1)C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 67624234 JPOCQZNDYRTBKK-LBPRGKRZSA-N 329.426 -0.015 0 40 EBAB CNC(=O)c1cnc(C[C@H]2COCCN(C(=O)c3cc[nH]n3)C2)cn1 72382807 JQCQIHIVWBGUOW-LLVKDONJSA-N 344.375 -0.109 0 40 EBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1nnn(-c2ccc(F)cc2)n1 75163611 MAFSGYMIEMEYJK-VIFPVBQESA-N 325.325 -0.282 0 40 EBAB C[C@@]1(O)CN(C(=O)c2cnccn2)CC[C@H]1n1ccc(O)nc1=O 257214128 CKQYGJBXWJSQEO-IAQYHMDHSA-N 331.332 -0.423 0 40 EBAB CC(=O)NC1CCN(C[C@@]2(O)CCN(S(=O)(=O)C(C)C)C2)CC1 257315193 VAISZZMOWTUORO-HNNXBMFYSA-N 347.481 -0.238 0 40 EBAB O=C1CN([C@@H]2CCC[C@@H](NC(=O)Cc3cccnc3)[C@H]2O)CCN1 257342359 ZOGVYWBLJMGRDV-CKEIUWERSA-N 332.404 -0.546 0 40 EBAB Cn1c(=O)c2c(nc(NCCN)n2Cc2ccccc2)n(C)c1=O 4861720 WASISLPCOWJGOF-UHFFFAOYSA-N 328.376 -0.147 0 40 EBAB CN(C)c1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 4991145 PJUQPKSQVPBGBZ-ICQCTTRCSA-N 329.744 -0.843 0 40 EBAB CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1 38260061 MXCBPGJIPRBQAE-KSTCHIGDSA-N 327.333 -0.633 0 40 EBAB in-vitro CNC(=O)c1cccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 44933897 HABFEICUUHQWEP-LLVKDONJSA-N 326.374 -0.272 0 40 EBAB O=C(NCCNc1ncccn1)C1=CC=CN2CCS(=O)(=O)N=C12 48253653 HSYQJTNGGXEJCJ-UHFFFAOYSA-N 348.388 -0.498 0 40 EBAB O=C(NCCn1nc2ccccn2c1=O)[C@@H]1CC(=O)N(CC2CC2)C1 57240444 PRCHTXJDTRZLJW-CYBMUJFWSA-N 343.387 -0.129 0 40 EBAB O=C(CN[C@@H]1CCc2ncnn2C1)N1CCN(c2ccccn2)CC1 69947362 BAQPJFDCNVEEBW-CQSZACIVSA-N 341.419 -0.074 0 40 EBAB CN(Cc1cnn(C)c1)C(=O)CN1CCO[C@@H](Cn2cncn2)C1 72253392 GBAXKNUECWGCLW-CQSZACIVSA-N 333.396 -0.629 0 40 EBAB CC(=O)N[C@@H]1CCCN(C(=O)CN2CCc3nn(C)c(=O)cc3C2)C1 76064721 AMHOOTJEJPFDMG-CQSZACIVSA-N 347.419 -0.735 0 40 EBAB O=C(c1ccc(Cl)cc1)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O 217374097 KDVGMUKNGHOPSR-NWDGAFQWSA-N 333.793 -0.068 0 40 EBAB CCn1ncc(S(=O)(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)c1C 257308702 TXTWQWKVAFZIJQ-CHWSQXEVSA-N 344.437 -0.723 0 40 EBAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3cn(C)cn3)CC[C@@H]2O)CC1 257329908 XLZGOSOXQUYCTP-HOTGVXAUSA-N 349.435 -0.450 0 40 EBAB O=C(C1CC(O)C1)N1CC[C@H]2C[C@H](C(=O)N3CCOCC3)O[C@H]2C1 1565548825 KHYJPQGXIDSIJH-RYKAKRHSSA-N 338.404 -0.378 0 40 EBAB NC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1 376854 MOENNFRCOFABQC-UHFFFAOYSA-N 340.409 -0.878 0 40 EBAB Cc1c(C(=O)c2no[n+]([O-])c2C(=O)c2cnn(C)c2C)cnn1C 534038 DOHFCELXUGKQMJ-UHFFFAOYSA-N 330.304 -0.146 0 40 EBAB CN1CCN(NC(=O)c2c(I)cnn2C)CC1 2766730 YKRQVAIOYYZFGH-UHFFFAOYSA-N 349.176 -0.083 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)N[C@H]2CCCCNC2=O)cc1 42953502 UYFLRQNFJCXOGI-LBPRGKRZSA-N 340.405 -0.198 0 40 EBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2CCCCNC2=O)C1 65453664 MMZOPZRESIENEV-GHMZBOCLSA-N 332.426 -0.622 0 40 EBAB CC(=O)N1CC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 70809742 UNDDBRXDGXASCA-UHFFFAOYSA-N 325.390 -0.529 0 40 EBAB Cn1cc(C(=O)NCCn2nc(-c3ccccn3)n(C)c2=O)nn1 85470718 ZBSPKEYLLZTKKI-UHFFFAOYSA-N 328.336 -0.798 0 40 EBAB CNc1cc(N2CC[C@@](O)(CNC(=O)Cn3ccnc3C)C2)ncn1 257320381 VWOKDQQINZAIGA-MRXNPFEDSA-N 345.407 -0.219 0 40 EBAB Cn1ccnc1CN1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1 514290187 UTDHCOFBWWFHOJ-MNOVXSKESA-N 335.389 -0.261 0 40 EBAB biogenic,in-vitro CO[C@@]1(CC(N)=O)COCCN(C(=O)Cn2ccc(C3CC3)n2)C1 585281543 ZAVFDPWGKQLKOB-MRXNPFEDSA-N 336.392 -0.120 0 40 EBAB CC1(C(=O)N2CC3(C2)CS(=O)(=O)[C@@H](Cn2cncn2)CO3)CC1 2332243237 UMVABHMDCRROMZ-NSHDSACASA-N 340.405 -0.527 0 40 EBAB COC(=O)c1ccc(NCC(=O)Nc2cn(C)c(=O)n(C)c2=O)cc1 1627332 BBJOMSIPWMCSHO-UHFFFAOYSA-N 346.343 -0.079 0 40 EBAB C[C@@H]1CN(CCNC(=O)NC[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 48502528 DXHCMKNQTNTFAP-UPJWGTAASA-N 333.454 -0.171 0 40 EBAB COc1ccnc(N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)n1 53215412 MUSMSLKOICWYAZ-LLVKDONJSA-N 340.405 -0.432 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1 57984453 RNYOLMFNGWACGL-UHFFFAOYSA-N 325.390 -0.101 0 40 EBAB CC(=O)NCCNC(=O)CN1CCN(Cc2nccn2C)[C@H](C)C1 72279618 SBHAFDKVRVZJTE-CYBMUJFWSA-N 336.440 -0.822 0 40 EBAB Nc1nc(N2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)cc2nncn12 82121625 BTKGIYNZKWPWEA-MRXNPFEDSA-N 345.407 -0.092 0 40 EBAB CN(C)[C@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)OC[C@]1(C)O 257299768 RRNKDGUPVINBPT-STQMWFEESA-N 335.470 -0.271 0 40 EBAB COCC(=O)N[C@@H]1CCCC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O 257320397 VWQBCDXBMWBLMA-IIAWOOMASA-N 327.425 -0.415 0 40 EBAB Cc1cc(O)nc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1 257321881 WDQWIGMOVPYLKZ-SNVBAGLBSA-N 339.377 -0.014 0 40 EBAB Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O 1889101158 FCIYTTHUQBNQAZ-UHFFFAOYSA-N 342.421 -0.865 0 40 EBAB CC(C)OCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO 4317914 JFZGLABWYCQKNF-UHFFFAOYSA-N 325.369 -0.357 0 40 EBAB Cc1cccc(OC[C@@H](O)Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 6442917 FJKXIGZFUYRJRE-JTQLQIEISA-N 345.359 -0.246 0 40 EBAB CN(C)CCN(C)[C@@H]1[C@@H](O)[C@H](NCc2ccncc2)[C@H]2CO[C@@H]1O2 20463942 BLRHPOFVISKOAN-OVYGPGRDSA-N 336.436 -0.482 0 40 EBAB biogenic,in-vitro O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCCN1CCOCC1 20677267 ZKDBCUVMQCWDQM-UHFFFAOYSA-N 346.387 -0.472 0 40 EBAB CCN(CC)S(=O)(=O)NC1CCN(S(=O)(=O)CC)CC1 32771468 ZKWYVZOZHGDOLC-UHFFFAOYSA-N 327.472 -0.023 0 40 EBAB Cc1noc(C)c1CS(=O)(=O)CC(=O)N[C@H]1CCCCNC1=O 40106032 NEGMSCIDYFNHQM-LBPRGKRZSA-N 343.405 -0.009 0 40 EBAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1C(N)=O 46796746 ORCPNKTYDVZNOE-JTQLQIEISA-N 325.390 -0.020 0 40 EBAB C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23 52969724 QVCMHGGNRFRMAD-CUFCCSJMSA-N 325.361 -0.393 0 40 EBAB in-man CCOC[C@@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1 71881930 HPGVKRUWNGLKSF-LBPRGKRZSA-N 331.438 -0.939 0 40 EBAB Cn1nc(C(=O)N2CC[C@H](Oc3ccnc(C(N)=O)c3)C2)ccc1=O 390826671 BBTCYZACIJJIDU-NSHDSACASA-N 343.343 -0.432 0 40 EBAB C[C@H](Oc1ccccc1C(N)=O)C(=O)N[C@H]1CCS(=O)(=O)C1 15366346 BCUTVZSLUINVLI-UWVGGRQHSA-N 326.374 -0.144 0 40 EBAB CC(=O)NCCNC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 40506256 GXDMBSSYDNXBPN-UHFFFAOYSA-N 331.332 -0.096 0 40 EBAB CN1CC(=O)N2CCN(Cc3cccn3-c3ncccn3)C[C@@H]2C1=O 65396062 WQTHVVRJTYYZSL-CQSZACIVSA-N 340.387 -0.248 0 40 EBAB O=C(CN1CCN(c2ccc3nncn3n2)CC1)Nc1nncs1 69845658 XDFZHVKVMUFMSF-UHFFFAOYSA-N 345.392 -0.264 0 40 EBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H]2CC(=O)N(CC)C2)CC1 71881991 KYGOTPDHAFBJOM-KGLIPLIRSA-N 327.425 -0.604 0 40 EBAB CS(=O)(=O)NC1CCN(C(=O)N[C@@H]2CCCCNC2=O)CC1 89486641 PVQXSRRUHXRXES-LLVKDONJSA-N 332.426 -0.622 0 40 EBAB Cn1cc(S(=O)(=O)N2CCC(NC(=O)[C@H]3CCCO3)CC2)cn1 95400466 USLUOPQGAMHLOL-CYBMUJFWSA-N 342.421 -0.132 0 40 EBAB CS(=O)(=O)NCc1nnc2n1CCN(Cc1nccs1)C2 96058915 YIFGFLXSMBCMBA-UHFFFAOYSA-N 328.423 -0.200 0 40 EBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)c3ccncn3)C[C@@H]2C1 96108029 KQOIAAMFVZOSKW-ZYHUDNBSSA-N 326.378 -0.791 0 40 EBAB COCCNc1ccnc([C@@H]2COCCN2S(=O)(=O)N(C)C)n1 96219958 YCHGCTBBBTVTBU-NSHDSACASA-N 345.425 -0.285 0 40 EBAB O=C1NC(=O)[C@H](CC(=O)N2CCN(c3ncccc3Cl)CC2)N1 97931199 HBSZNRNPHZASFA-JTQLQIEISA-N 337.767 -0.018 0 40 EBAB CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCn2nnc3ccccc32)C1 257319393 VSFVCJRBDWZPNR-CYBMUJFWSA-N 344.419 -0.042 0 40 EBAB OCCCN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(Cc1cccnc1)C2 514289191 JDOXFTDPDJWHJF-DLBZAZTESA-N 332.448 -0.231 0 40 EBAB biogenic,in-vitro CN1[C@@H]2CN(C(=O)Nc3cccnc3)C[C@@H]2OCCS1(=O)=O 1534640203 SMIVEFFHTKFJFC-NEPJUHHUSA-N 326.378 -0.042 0 40 EBAB CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4962240 USVMJSALORZVDV-XDYICZGBSA-N 335.364 -0.184 0 40 EBAB Cn1c(=O)c2c(ncn2CCC(=O)/N=c2\sccn2C)n(C)c1=O 24466188 WLFVYQUPDYKHOD-SSZFMOIBSA-N 348.388 -0.649 0 40 EBAB Cn1nnnc1SCCC(=O)N1CCN(c2ncccn2)CC1 32777021 FNPCRHLYGSCKKO-UHFFFAOYSA-N 334.409 -0.169 0 40 EBAB CC(=O)N1CCN(C(=O)NCCCN(C(C)C)S(C)(=O)=O)CC1 44971471 NDTQCXGKNGTSBX-UHFFFAOYSA-N 348.469 -0.080 0 40 EBAB CS(=O)(=O)c1ccc(N2CC[C@H](C(N)=O)C2)c(S(C)(=O)=O)c1 65479112 ZRTPNKIUGJODPQ-VIFPVBQESA-N 346.430 -0.195 0 40 EBAB C[C@@H]1CN(S(=O)(=O)NCCCCN2CCN(C)CC2)C[C@@H](C)O1 65522857 BNHLSNYYMDEKMW-HUUCEWRRSA-N 348.513 -0.042 0 40 EBAB CC(=O)O[C@H]1SC[C@]23[C@@H]4[C@H]5[C@H]6[C@H](n7c(=O)n(C)c(=O)n74)[C@]12[C@H]3[C@@H]65 104284283 PFQSZGZIWCQOPR-BWUZGRRTSA-N 333.369 -0.428 0 40 EBAB CC(C)NC(=O)CCNS(=O)(=O)c1ccc(OCC(N)=O)cc1 226687707 MUGVHCBIVKNCJG-UHFFFAOYSA-N 343.405 -0.256 0 40 EBAB O=C(Cc1ccccn1)N1C[C@H]2ON=C(C(=O)N3CCOCC3)[C@H]2C1 1565551626 IQMYQIUTKCVAJM-UONOGXRCSA-N 344.371 -0.304 0 40 EBAB Cc1ccn(-c2ccc(N3CCN([C@H]4COC[C@@H]4O)CC3)nn2)n1 2087122883 XXIDTWPCCZDMIC-KBPBESRZSA-N 330.392 -0.148 0 40 EBAB CC1(C)Cc2c(sc(NC(=O)C(=O)NCCO)c2C(N)=O)CO1 6661330 AWZXTFZBTPSXKM-UHFFFAOYSA-N 341.389 -0.255 0 40 EBAB C[C@H]1c2cccn2CCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 12891062 IAUGFEOHYPUCAT-JTQLQIEISA-N 338.389 -0.349 0 40 EBAB OC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCOCC2)[C@@H]1O 20464767 WYHSHELRUJUCSP-LTIDMASMSA-N 340.395 -0.263 0 40 EBAB biogenic,in-vitro CC(C)c1nnc2n1C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)CC2 65539072 GNHNIUKZICNLPO-NSHDSACASA-N 346.391 -0.607 0 40 EBAB COCCN(C)CCNC(=O)NC1CCN(S(C)(=O)=O)CC1 69538286 IYODHKRHTWJHFL-UHFFFAOYSA-N 336.458 -0.712 0 40 EBAB CNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CN(C)CCO2)cc1 72301468 WJVACIXCDFFLDR-ZDUSSCGKSA-N 327.406 -0.459 0 40 EBAB CCc1cc(C(=O)N2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)no1 257229414 FYAMYQNZSSTPFZ-SECBINFHSA-N 344.393 -0.944 0 40 EBAB CN1CCN([C@@H]2CN(C(=O)Cn3nnc4ccccc43)C[C@H]2O)CC1 257259487 KYPXMANYNHIICB-HZPDHXFCSA-N 344.419 -0.750 0 40 EBAB CC1(c2[nH]ncc2C(N)=O)CCN(S(=O)(=O)c2cn[nH]c2)CC1 257266552 MDMHFFHCHTVRPD-UHFFFAOYSA-N 338.393 -0.026 0 40 EBAB Cn1cc(S(=O)(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)cn1 390831849 VKHJTSPQHIZJSH-SNVBAGLBSA-N 348.392 -0.585 0 40 EBAB CCOC(=O)C(C(=O)OCC)N(C)S(=O)(=O)c1cnn(C)c1C 585142027 MIMWJRTZAUIKRY-UHFFFAOYSA-N 347.393 -0.156 0 40 EBAB Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2cccn(C)c2=O)C1 585322936 NUDIDLTTXLHQBC-UHFFFAOYSA-N 336.373 -0.583 0 40 EBAB CN1CCC(OCC(=O)N2CC[C@H](CCNCC(N)=O)C2)CC1 1501634088 ARRAWSLKHLGVPG-ZDUSSCGKSA-N 326.441 -0.589 0 40 EBAB COCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 6180860 VJWLDKHNNSPUKY-UHFFFAOYSA-N 344.389 -0.339 0 40 EBAB CCOC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C 10386919 BWEXGRUIIKXTQR-UHFFFAOYSA-N 348.363 -0.324 0 40 EBAB Cc1noc(C)c1S(=O)(=O)N1CCC(NS(C)(=O)=O)CC1 10679911 MRMNFFMZPGWXKR-UHFFFAOYSA-N 337.423 -0.006 0 40 EBAB CS(=O)(=O)c1ccc(N2CCNC(=O)CC2)c(S(C)(=O)=O)c1 54369710 PDHZSINPSSUZPO-UHFFFAOYSA-N 346.430 -0.180 0 40 EBAB C[C@H](CNC(=O)Cc1ccc(-n2cnnn2)cc1)N1CCN(C)CC1 71867398 BDYYSHKSRYWGQW-CQSZACIVSA-N 343.435 -0.043 0 40 EBAB O=C(CN1CCCC[C@H]1Cn1cncn1)N[C@@H]1CCCCNC1=O 71876356 QLOCOTQYKLLNLY-UONOGXRCSA-N 334.424 -0.083 0 40 EBAB CCc1ccc(O)c(C(=O)NCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 75126302 XCCPVRDNEKHCKE-NSHDSACASA-N 340.401 -0.012 0 40 EBAB Cn1nc(CNS(C)(=O)=O)c2c1CN(C(=O)c1ccc[nH]1)CC2 96090968 NTELNOLIPCWZND-UHFFFAOYSA-N 337.405 -0.004 0 40 EBAB C[Si](C)(C)CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 195530498 HPBOXZSAFWNGFG-ZDUSSCGKSA-N 347.557 -0.215 0 40 EBAB Cc1cc(C)n(CC(=O)N2CC[C@@](O)(CN3CCN(C)CC3)C2)n1 257340923 ZICXJGXPBFTZMY-QGZVFWFLSA-N 335.452 -0.289 0 40 EBAB CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@]23C(=O)O[C@H]2OC(=O)[C@H](O)[C@]213 2060990576 MOLPUWBMSBJXER-FVLVGLNHSA-N 326.301 -0.744 0 40 EBAB Cn1cc(NC(=O)CNc2ccc(C(=O)O)cc2)c(=O)n(C)c1=O 1627330 AFLUDQJDLPSXBG-UHFFFAOYSA-N 332.316 -0.167 0 40 EBAB Cc1ccc(OC[C@@H](O)Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)cc1 4386249 OKVJBXWQWDMDRJ-JTQLQIEISA-N 345.359 -0.246 0 40 EBAB CC(=O)N1CCC(NC(=O)Cn2nnc3ccccc3c2=O)CC1 44889092 VUXZHJAGSXYBLH-UHFFFAOYSA-N 329.360 -0.081 0 40 EBAB CN(C)C(=O)CNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1 96181662 WPIBQBFNJIUQPO-LSDHHAIUSA-N 337.351 -0.072 0 40 EBAB C[C@H](C(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1)S(C)(=O)=O 106564106 DAALAZKCZXVURU-AGIUHOORSA-N 334.438 -0.727 0 40 EBAB CCCS(=O)(=O)CC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 330504858 IWVGJKLDIOHDQO-LLVKDONJSA-N 340.467 -0.259 0 40 EBAB COc1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 4338462 DTUHDTXHMDRSRT-UHFFFAOYSA-N 326.330 -0.140 0 40 EBAB O=C1C[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1 4593304 SRXTVCNAEDZXID-ZDUSSCGKSA-N 328.372 -0.170 0 40 EBAB NC(=O)CNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 19292215 FHJLMDWDMVVKOK-BZNIZROVSA-N 336.392 -0.308 0 40 EBAB COC(=O)C[C@H]1C(=O)NCCN1CC(=O)N(C)Cc1ccc(C)o1 21576859 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WZFPBYNCNRIRJH-UHFFFAOYSA-N 343.387 -0.121 0 40 EBAB CC(=O)N1CCN(C[C@@]2(O)CCCN(C(=O)c3ncc[nH]3)CC2)CC1 257212508 CDSQFOATSFZEOR-QGZVFWFLSA-N 349.435 -0.069 0 40 EBAB Cc1c(CCC(=O)N2C[C@@H](O)[C@H](N3CCN(C)CC3)C2)cnn1C 257248071 JBYDPNFNYPERQG-HZPDHXFCSA-N 335.452 -0.520 0 40 EBAB O=C([C@@H]1CCOC1)N1CCO[C@@]2(COCCN(c3cnccn3)C2)C1 1565555648 FKMVNARGUBTOAR-RHSMWYFYSA-N 348.403 -0.053 0 40 EBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cc(O)ncn2)C1 2055771953 MHAZFULCTKEXIL-HNNXBMFYSA-N 330.348 -0.244 0 40 EBAB COc1ccc(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)cc1 5014661 FNGWODMSYHKVED-OTJKEOIZSA-N 341.360 -0.845 0 40 EBAB COc1ccc(N2CCn3c2nnc(C(=O)NCCCO)c3=O)cc1 12233866 YASJVKDXUCVIEF-UHFFFAOYSA-N 345.359 -0.089 0 40 EBAB COC[C@@H](O)CNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 12899385 DGGBHQUANQOWIT-NSHDSACASA-N 347.371 -0.155 0 40 EBAB biogenic CS(=O)(=O)NCCCNC(=O)c1cccnc1N1CCOCC1 32356615 GFPSHOFQOVIKNA-UHFFFAOYSA-N 342.421 -0.413 0 40 EBAB CCNC(=O)CN1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 40497196 WZLDYTADKUAGTA-LLVKDONJSA-N 336.444 -0.666 0 40 EBAB COc1ccnc(N2CCN(CC(=O)N3CCO[C@H](C)C3)CC2)n1 71824792 GMEPCFUZENNBDE-CYBMUJFWSA-N 335.408 -0.146 0 40 EBAB NS(=O)(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)CCO3)CC1 71896142 AIUZBQBLOBUHEF-DUXPYHPUSA-N 337.401 -0.018 0 40 EBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN[C@@H]2CCc3nc(C)nn3C2)C1=O 72268046 WQUHBRMIZDOAMZ-MEBBXXQBSA-N 349.395 -0.757 0 40 EBAB CCOCCN1CCN([C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)CC1 72279840 KICAWMORUPKAFQ-HUUCEWRRSA-N 340.468 -0.247 0 40 EBAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1cc(N2CCOCC2)ncn1 75166258 DOENLYOSSSFPLM-UHFFFAOYSA-N 346.347 -0.808 0 40 EBAB CC(=O)N1CCN([C@H]2CN(CCCS(C)(=O)=O)C[C@@H]2C)CC1 78895969 ZKOHTLCCDBPPEA-ZFWWWQNUSA-N 331.482 -0.095 0 40 EBAB CCN1CCn2c(nn(CC(=O)NCCc3cccs3)c2=O)C1=O 98213046 JHCFRXFVMKMOPZ-UHFFFAOYSA-N 349.416 -0.059 0 40 EBAB CC(C)C1=CC[C@@](C)(O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 253608947 DIPALNDKWHCLEA-BYTQZNHFSA-N 332.393 -0.701 0 40 EBAB biogenic,in-vitro CNC(=O)[C@H]1CN(C(=O)Cn2cccn2)CCN(C2CCOCC2)C1 257253158 JXUHYBVDDKRQSQ-CQSZACIVSA-N 349.435 -0.432 0 40 EBAB CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)C[C@@H](C(N)=O)C1 257291560 QHNPLQQFSIUGJW-JTQLQIEISA-N 329.360 -0.588 0 40 EBAB CCc1nccn1CC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1 257326473 WXIXROBMTMAMNF-INIZCTEOSA-N 330.392 -0.007 0 40 EBAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(C(=O)CCC(=O)O)C[C@H]1O 257333171 YAMRWKXHPNKFLY-GMTAPVOTSA-N 346.380 -0.301 0 40 EBAB CS(=O)(=O)CCS(=O)(=O)N[C@H]1Cc2ccccc2NC1=O 528539902 AXEQLEUIAJPNOR-NSHDSACASA-N 332.403 -0.486 0 40 EBAB CS(=O)(=O)CCC(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 2055772367 CGJGJCGKDLBNDN-AAEUAGOBSA-N 337.401 -0.063 0 40 EBAB O=S1(=O)C[C@H](S(=O)(=O)c2ccccc2)[C@H](S(=O)(=O)O)C1 4321483 RIQPNCQGINNNBO-VHSXEESVSA-N 340.400 -0.486 0 40 EBAB Nc1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1 5579308 ZAVXXOXJXNKOFP-UHFFFAOYSA-N 335.392 -0.432 0 40 EBAB C[C@@H]1CCC[C@@H](NC(=O)NC(=O)COC(=O)CNC(N)=O)[C@@H]1C 6085547 RSAKJCIUAKXKTQ-OPRDCNLKSA-N 328.369 -0.152 0 40 EBAB Cn1c(=O)c2c(nc(NCCN)n2Cc2cccc(F)c2)n(C)c1=O 13749166 PJPZEXIXSXBKET-UHFFFAOYSA-N 346.366 -0.008 0 40 EBAB C[C@@H](O)c1cccc(S(=O)(=O)N2CCN([C@H](C)C(N)=O)CC2)c1 24763963 UOPNETDAUDDQKD-VXGBXAGGSA-N 341.433 -0.080 0 40 EBAB O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cnccn2)CC1 42869085 YMOBMADYOVNTLS-LLVKDONJSA-N 325.394 -0.505 0 40 EBAB Cc1nn(C)c(N2CCOCC2)c1CNCCCNS(C)(=O)=O 58405282 WURACTRUFPMDOY-UHFFFAOYSA-N 345.469 -0.406 0 40 EBAB O[C@H](COC[C@@H]1CCCO1)CN1CCO[C@@H](Cn2cncn2)C1 69841479 ABPSRJXFUACCJV-SOUVJXGZSA-N 326.397 -0.465 0 40 EBAB Cn1c(CNC[C@@H]2CCCN2c2cccnn2)cc(=O)n(C)c1=O 71859888 FXTAENYAXRNBGP-LBPRGKRZSA-N 330.392 -0.367 0 40 EBAB Cn1cccc1C(=O)N1C[C@@H]2COC[C@]2(CNS(C)(=O)=O)C1 96108325 SSBIFOPCOMAKDJ-RISCZKNCSA-N 327.406 -0.337 0 40 EBAB COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1[C@H]3O[C@@H]([C@H]4[C@@H]5C=C[C@H](O5)[C@@H]34)[C@H]21 104044093 XKIWFEWELBWSBD-FBWGHUQXSA-N 346.335 -0.007 0 40 EBAB O=C(NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(Cl)cc1 217374798 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Cc1nc(C(=O)N2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)co1 257283918 PAMDKOWWXSKFOZ-JSGCOSHPSA-N 343.405 -0.016 0 40 EBAB CN1C2(CCC2)COC[C@@]1(CO)CNS(=O)(=O)N1CCCC1 528480346 DPJMTVLKQOIPFK-AWEZNQCLSA-N 333.454 -0.468 0 40 EBAB O=C(O)CNC(=O)Cn1nnc(-c2ccc(Br)o2)n1 583340604 FIVJVLSTCAXOOT-UHFFFAOYSA-N 330.098 -0.104 0 40 EBAB CNC(=O)C1(Nc2ccnn2C)CCN(C(=O)Cn2ccnn2)CC1 2055747120 JZULGBRZSBAQGO-UHFFFAOYSA-N 346.395 -0.769 0 40 EBAB Cn1c(=O)c2c(ncn2CCCN2C(=O)NC(C)(C)C2=O)n(C)c1=O 40515567 VXBKNQDLOLTQDE-UHFFFAOYSA-N 348.363 -0.846 0 40 EBAB CS(=O)(=O)N1CCC(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 44778331 GTCKIMIHWPAKLL-JTQLQIEISA-N 329.422 -0.463 0 40 EBAB NC(=O)[C@H](NC(=O)CN1CCS(=O)(=O)CC1)c1ccccc1 45036949 SUPGPKPKRPVZAC-CYBMUJFWSA-N 325.390 -0.940 0 40 EBAB C[C@H]1CN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[C@H](C)CO1 45448620 OTJDHIGOPONJDC-MNOVXSKESA-N 349.391 -0.540 0 40 EBAB CS(=O)(=O)NCCNC(=O)N1CCN(c2nccs2)CC1 45652572 CCKFMVFLSFFDJL-UHFFFAOYSA-N 333.439 -0.476 0 40 EBAB O=C1NC[C@H](C(=O)NC[C@H](c2cccc(F)c2)N2CCOCC2)N1 89774731 KYDAWRVYOFLEPC-ZIAGYGMSSA-N 336.367 -0.003 0 40 EBAB COc1cccc(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 585288332 VSHXQCAFWARMJU-OAGGEKHMSA-N 336.388 -0.426 0 40 EBAB Cn1c(=O)n(C)c2c(N3CCN(C(=O)[C@H]4CCCO4)CC3)ncnc21 2086946257 HJGYZGLQRJOGBQ-LLVKDONJSA-N 346.391 -0.505 0 40 EBAB CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@H]2O1 1543366 KJADKKWYZYXHBB-PEFMBERDSA-N 339.366 -0.395 0 40 EBAB in-vitro O=C(NCCN1CCOCC1)C(=O)NC[C@H]1COC2(CCCC2)O1 22999062 VEBFICKZBGSIET-ZDUSSCGKSA-N 341.408 -0.763 0 40 EBAB CCCNC(=O)CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 23825830 DWBWAHWKQNIHAI-UHFFFAOYSA-N 342.421 -0.270 0 40 EBAB C[C@H]1CCCN(C(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)C1 40473927 UAUAMEYUYBZCBY-QWRGUYRKSA-N 345.421 -0.400 0 40 EBAB COCCN(CC(=O)N1CCN(S(C)(=O)=O)CC1)[C@H](C)C1CC1 40540762 USWQYVOTTKSLOF-CYBMUJFWSA-N 347.481 -0.163 0 40 EBAB O=C(CC[C@@H]1NC(=O)NC1=O)NCc1ccc(-n2cncn2)nc1 44939129 HIPQNAKQZRYBBY-JTQLQIEISA-N 329.320 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O=C(COC(=O)COc1ccccc1)N[C@H]1CCS(=O)(=O)C1 6459888 MUVMFVGFCALBQZ-NSHDSACASA-N 327.358 -0.088 0 40 EBAB CNC(=S)NCCCN1CCN(CCCNC(=S)NC)CC1 19690757 YOEJBDNZBSZNBM-UHFFFAOYSA-N 346.570 -0.428 0 40 EBAB COC(=O)C[C@H]1C(=O)NCCN1CN1C(=O)c2ccccc2C1=O 20636526 SEWMKHGPRXWDMI-LBPRGKRZSA-N 331.328 -0.396 0 40 EBAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2nccnc2N)C[C@@H](C)O1 32914925 ATGYJEQXWJQCLY-NXEZZACHSA-N 343.409 -0.772 0 40 EBAB CCOC(=O)C[C@@H]1C(=O)NCCN1CN1C(=O)C(=O)c2ccccc21 35808594 YZKQANGSRUZMDW-CYBMUJFWSA-N 345.355 -0.073 0 40 EBAB O=C(Cn1c(-c2ccccn2)noc1=O)N[C@@H]1CCS(=O)(=O)C1 58290330 SDSMKYDIDOWFCL-SECBINFHSA-N 338.345 -0.798 0 40 EBAB CCOC(=O)CCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCOCC1 69619803 LWIZWXYJIQWAQX-GFCCVEGCSA-N 348.421 -0.407 0 40 EBAB Cc1cnn(C[C@H](C)NCC(=O)N2CCN(S(C)(=O)=O)CC2)c1 71874845 IISMMHHKMZRSIX-ZDUSSCGKSA-N 343.453 -0.727 0 40 EBAB CC1CCN(S(=O)(=O)N2CCC[C@H](CS(N)(=O)=O)C2)CC1 71921569 BAVWZFAYEFNQGB-LBPRGKRZSA-N 339.483 -0.036 0 40 EBAB CC(=O)N1CCN([C@H]2CN(CCCS(C)(=O)=O)C[C@H]2C)CC1 78895966 ZKOHTLCCDBPPEA-HIFRSBDPSA-N 331.482 -0.095 0 40 EBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(C(=O)N(C)C)C2 96050471 ZXICXSALHKWCSJ-INIZCTEOSA-N 348.407 -0.259 0 40 EBAB CS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2cnccn2)C1 96185351 ORQWPFOUPOCATK-WZRBSPASSA-N 340.405 -0.497 0 40 EBAB CC(C)C(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O 225509447 VEVKOPCQVCVTDN-ZRJCITRHSA-N 325.413 -0.778 0 40 EBAB biogenic,in-vitro CN1CC[C@@H](C(=O)N2CC[C@]3(CCN(Cc4nnn(C)n4)C3)C2)C1 1041828395 AFERTYLVYCDRHY-CJNGLKHVSA-N 333.440 -0.414 0 40 EBAB Cn1c(O)nc(N2C[C@H]3CN(c4ncncc4F)C[C@@H]3C2)cc1=O 1888842566 MJPBXGKNKSITFI-UWVGGRQHSA-N 332.339 -0.012 0 40 EBAB C[C@H](NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)[C@H]1CCCO1 27902030 PTZIKQWLDXEXOE-JOYOIKCWSA-N 332.360 -0.071 0 40 EBAB CN(C)c1ncnc2c1CN(Cc1cc(=O)n(C)c(=O)n1C)CC2 65477965 VRWZZIWDDBYCNE-UHFFFAOYSA-N 330.392 -0.502 0 40 EBAB COc1cc(C)nc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)n1 69774263 MYCJYPUVECKROY-UHFFFAOYSA-N 344.375 -0.150 0 40 EBAB Cc1cnn(CCNCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1 72253080 CWUQGOBIYNMFLU-CQSZACIVSA-N 340.449 -0.041 0 40 EBAB Cc1nc([C@H]2CCCN2C(=O)CN2CCS(=O)(=O)CC2)no1 76043203 KNVMYXKFTOGPNN-LLVKDONJSA-N 328.394 -0.228 0 40 EBAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)NC[C@H](C)O 80350601 UZIAGQDQODOJLR-QMMMGPOBSA-N 340.332 -0.074 0 40 EBAB O=C(NCCn1c(=O)[nH]c2ncccc2c1=O)NC[C@@H]1CCCO1 225796270 MZGNAZKCIFBXKZ-JTQLQIEISA-N 333.348 -0.437 0 40 EBAB CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccnn3C(C)C)C[C@H]2O)CC1 257242029 IASUAEJESWYJRF-HZPDHXFCSA-N 349.435 -0.187 0 40 EBAB CC(C)(C)C(=O)N1CC2(C1)CN(S(C)(=O)=O)C[C@@H]1COCCN12 604382139 HHKQMZYUBOPGDB-GFCCVEGCSA-N 345.465 -0.411 0 40 EBAB biogenic,in-vitro CC(C)NC(=O)[C@@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)Cc2ncnn2C1 1565549660 YHNBAKYGPJLQGD-NMKXLXIOSA-N 333.392 -0.347 0 40 EBAB CN(CCSC[C@@H](N)C(=O)O)CCSC[C@@H](N)C(=O)O 1593494 SWTAINZEIHZNFH-RKDXNWHRSA-N 325.456 -0.792 0 40 EBAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCCC(=O)O)[C@@H]2SC1 2101897 KFAZOAVBYQAACA-CABZTGNLSA-N 328.346 0.000 0 40 EBAB biogenic CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12231458 DXMRQNBWZNGXRH-UHFFFAOYSA-N 345.363 -0.796 0 40 EBAB O=C1CC[C@@H](C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)N1 48985134 NBQBIZJPXYDZJP-LBPRGKRZSA-N 341.375 -0.411 0 40 EBAB COc1ncccc1NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C 65563517 CBVRIQXENSBFBC-UHFFFAOYSA-N 344.331 -0.075 0 40 EBAB COC(=O)c1cccc(S(=O)(=O)N2CCO[C@H](C(N)=O)C2)c1C 66576863 PEWAMYQMCQVYCH-NSHDSACASA-N 342.373 -0.344 0 40 EBAB COC(=O)c1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(=O)OC)n1 200306699 YZDQCAGIMKAUIY-UHFFFAOYSA-N 339.153 -0.092 0 40 EBAB CCN1CCN(C(=O)NCc2nc(-c3cccn3C)no2)C(=O)C1=O 225766926 CYOHYUXFMRXMOF-UHFFFAOYSA-N 346.347 -0.025 0 40 EBAB Cc1ccc(CN2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 257246579 IUTDZYWSPWXPFR-CYBMUJFWSA-N 326.422 -0.431 0 40 EBAB CNC(=O)[C@@H]1CN(Cc2cncs2)CCN(S(C)(=O)=O)C1 257246857 IWCWUJAZCLVULQ-SNVBAGLBSA-N 332.451 -0.418 0 40 EBAB Cc1cn([C@@H]2CN(C(=O)c3ccnn3C)CC[C@@]2(C)O)c(O)nc1=O 257264406 LUFQZDDIRXJALO-MLGOLLRUSA-N 347.375 -0.171 0 40 EBAB CO[C@@H]1COC[C@@H](N(C)C(=O)CC[C@H](C)N2CCN(C)CC2)[C@@H]1O 585287367 YXBBIQQAINWAQP-HWMZRRJGSA-N 343.468 -0.364 0 40 EBAB O=C(c1cc[nH]n1)N1CC[C@@H]2OCCN(C(=O)c3cnccn3)[C@H]2C1 1019856751 YLYHKQKTRDRAKX-KBPBESRZSA-N 342.359 -0.045 0 40 EBAB C[C@H]1CN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)C[C@@H](C)O1 12457605 HRGBHRJKHHWSMX-PHIMTYICSA-N 349.391 -0.540 0 40 EBAB Cn1cc(S(=O)(=O)NCCCOCC2CC2)c(=O)n(C)c1=O 21700790 BJTHNLNNKDBAEJ-UHFFFAOYSA-N 331.394 -0.821 0 40 EBAB CC(=O)OC[C@H]1O[C@H]2OC(C)=N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22063836 WZFQZRLQMXZMJA-DHGKCCLASA-N 329.305 -0.045 0 40 EBAB CN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)CC1 22926957 JRPCDWWWPLMOIG-SOUVJXGZSA-N 330.498 -0.507 0 40 EBAB biogenic,in-vitro O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(CCc2ccccc2)CC1 27253444 FHBOPVFCDDQOIA-UHFFFAOYSA-N 342.399 -0.077 0 40 EBAB CN(C)C(=O)CN1CCN(Cc2oc(CO)cc(=O)c2O)CC1 61722163 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681943350 LXALEZWFXYGXMM-DGCLKSJQSA-N 338.364 -0.395 0 40 EBAB COc1cccc(CN[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(CO)nn2)c1 1549162333 UCSSKFBBWPYBTR-ARFHVFGLSA-N 334.376 -0.303 0 40 EBAB OC[C@H]1O[C@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](O)[C@@H]1O 4284514 OQWBAXBVBGNSPW-RGDJUOJXSA-N 329.736 0.000 0 40 EBAB in-vitro COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1 8298002 YNQJWRDDBUDAQZ-YUELXQCFSA-N 337.424 -0.714 0 40 EBAB biogenic,in-vitro CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1ccco1 20637040 RNZORYISVDYHMD-CHWSQXEVSA-N 348.359 -0.240 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cnn(C)c2)n(C)c1 24478385 HIHVGFDXDKKHRM-UHFFFAOYSA-N 325.394 -0.061 0 40 EBAB CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1 48326535 VOJQLZVGVZCMPJ-NSHDSACASA-N 325.390 -0.068 0 40 EBAB CC(C)NC(=O)CN1CCN(c2ncc(S(N)(=O)=O)s2)CC1 68660283 IAAYSHSISXZOHP-UHFFFAOYSA-N 347.466 -0.563 0 40 EBAB CC(=O)NCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1 96185390 FGMTXGTWSJTHRR-MCIONIFRSA-N 333.392 -0.112 0 40 EBAB CC(=O)c1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)n[nH]1 1565548771 JHUBUFCOJKYNQJ-UHFFFAOYSA-N 326.378 -0.280 0 40 EBAB COC(=O)C(Cl)(C(=O)OC)C(OC)(C(=O)OC)C(=O)OC 4550398 JXDZAELHJVVIGK-UHFFFAOYSA-N 326.685 -0.959 0 40 EBAB CCN1CCN(C(=O)N[C@H](C(=O)O)c2ccc(O)cc2)C(=O)C1=O 4556304 IPARGUVYMOMVNU-NSHDSACASA-N 335.316 -0.082 0 40 EBAB in-vitro OC[C@@H]1O[C@@H](n2c(N3CCOCC3)nc3ccccc32)[C@H](O)[C@@H]1O 4824393 WVZZEQRFPCAVED-GBJTYRQASA-N 335.360 -0.516 0 40 EBAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)CO)CC1 7425541 IIKDZPFXDZCADM-SNVBAGLBSA-N 337.380 -0.987 0 40 EBAB Cn1cnc2c1c(=O)n(CC(=O)NCc1ccc(F)cc1)c(=O)n2C 12551699 ZOFTUCFPUGPBPP-UHFFFAOYSA-N 345.334 -0.111 0 40 EBAB CS(=O)(=O)N1CCC(CNC(=O)C(=O)NC[C@@H]2CCCO2)CC1 49522814 HUEDREPJKFISIQ-LBPRGKRZSA-N 347.437 -0.931 0 40 EBAB COC1CCN(C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 53884926 DXZJAENDKYZIKF-UHFFFAOYSA-N 335.364 -0.929 0 40 EBAB COCCN1C(=O)CO[C@H]2CN(C(=O)Cn3cc(Cl)cn3)C[C@@H]21 257260406 LCSICZVIQLTURV-RYUDHWBXSA-N 342.783 -0.379 0 40 EBAB NCCCC[C@H](N)C(=O)N1C[C@H](O)[C@H](Cc2cn3ccnc3cn2)C1 257287563 PQMBULLDTOMXPA-SNPRPXQTSA-N 346.435 -0.453 0 40 EBAB COc1nc(CNC(=O)c2cccc(-n3cnnn3)c2)nc(OC)n1 575606681 KROMYPZYBCZZQM-UHFFFAOYSA-N 342.319 -0.206 0 40 EBAB CCn1cc(-c2noc(CNC(=O)CN3C(=O)CCC3=O)n2)cn1 585401853 YAPBCAAXIRMOHW-UHFFFAOYSA-N 332.320 -0.282 0 40 EBAB O=C(N[C@H]1CCN(CC(=O)N2CCC2)C1)c1cnn2cccnc12 1015483383 WCVJJGOZPJNZSA-LBPRGKRZSA-N 328.376 -0.234 0 40 EBAB O=c1nc(N2CCCCCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5496470 ONORGKMFEQHSKX-ASEORRQLSA-N 325.365 -0.765 0 40 EBAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN)CC1 20465492 UGGLHOWTLWWFMM-LTIDMASMSA-N 337.420 -0.735 0 40 EBAB biogenic,in-vitro NC(=O)C1(CNC(=O)NCCCN2CCCC2=O)CCOCC1 42877608 WJMXDQGTJNOINV-UHFFFAOYSA-N 326.397 -0.420 0 40 EBAB CCOc1ccc(F)cc1NC(=O)C(=O)N1CCO[C@@H](C(N)=O)C1 67562552 SNMBFWWBTNRIAB-GFCCVEGCSA-N 339.323 -0.124 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CSCCC(=O)N2)cc1 75171390 MJIBOEDVFCPNED-NSHDSACASA-N 343.430 -0.428 0 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CO[C@H]1OC[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O 1680170 DILDOLIPDSTMHT-QEYWKRMJSA-N 343.254 -0.100 0 40 EBAB O=C(CCn1ccc(=O)[nH]c1=O)NCCc1cn2ccccc2n1 7996917 RATDAXGBOJKVHU-UHFFFAOYSA-N 327.344 -0.067 0 40 EBAB Cn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)n(C)c1=O 34800919 XXFPBXCKFWQURN-UHFFFAOYSA-N 328.372 -0.093 0 40 EBAB C[C@@H]1CN(S(=O)(=O)c2ccc(-[n+]3noc(O)n3)cc2)C[C@@H](C)O1 35681951 NJQKYVWDUWTSKK-NXEZZACHSA-O 341.369 -0.150 0 40 EBAB Cn1c(=O)ccn(CC(=O)N[C@@H](CC(N)=O)C2CCCCC2)c1=O 72310461 PPTUMRMHJFUEPB-LBPRGKRZSA-N 336.392 -0.513 0 40 EBAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](N(CCO)CCO)[C@@H]2N(CCO)CCO 100364768 GMSYVWLXCRWKNV-YFHUEUNASA-N 344.496 -0.247 0 40 EBAB CCN1CCC[C@H]1CNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O 101702071 HBZYYBKUNNUNEE-ZDUSSCGKSA-N 334.420 -0.153 0 40 EBAB Cc1n[nH]c(SCCNC(=O)CN(C)S(=O)(=O)N(C)C)n1 225960014 CTEVLKFBQFPHJV-UHFFFAOYSA-N 336.443 -0.940 0 40 EBAB C[C@H]1[C@H](CCNS(C)(=O)=O)COCCN1C(=O)c1ccn(C)n1 248117844 JDXITCDJEWZLMX-NWDGAFQWSA-N 344.437 -0.164 0 40 EBAB CNC(=O)[C@H](CO)NS(=O)(=O)c1cccc2c1OC(C)(C)C2 252506306 VYUSALAKAGVZJO-JTQLQIEISA-N 328.390 -0.215 0 40 EBAB CC(C)(C)n1ncc2c(N)nc(N3CCN4C(=O)[C@@H](N)C[C@H]4C3)nc21 594700776 BNOXOTFHDGBNGJ-ONGXEEELSA-N 344.423 -0.088 0 40 EBAB COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@H]21 1614930030 VLCWYBULZPVMCP-IPOFZDNWSA-N 340.420 -0.227 0 40 EBAB Cc1cc(=O)oc2cc(OCC(=O)NCC(=O)NCC(=O)O)ccc12 2132954 GLOFFBAUMKTGEV-UHFFFAOYSA-N 348.311 -0.203 0 40 EBAB biogenic COc1ccc(NC(=O)[C@H](NC(C)=O)C(=O)N2CCOCC2)cc1 5518554 AXNDUJOZOAMMOB-AWEZNQCLSA-N 335.360 -0.003 0 40 EBAB CS(=O)(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 20729030 MBYBRLIBYMSCSV-LLVKDONJSA-N 325.390 -0.295 0 40 EBAB C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1nnc2ccccc2c1=O 40511831 JXNZUXPXFBUNLV-VHSXEESVSA-N 336.373 -0.344 0 40 EBAB O=C(CC[C@H]1NC(=O)NC1=O)NCc1ccc(-n2cncn2)nc1 44939125 HIPQNAKQZRYBBY-SNVBAGLBSA-N 329.320 -0.733 0 40 EBAB CC(C)OCCCNC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 48290635 UYCLRTWPEXUKRV-OLZOCXBDSA-N 346.449 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EBAB O=S1(=O)CC[C@@H](NC(=S)Nc2nc(O)c3nc[nH]c3n2)C1 575424731 WHCICPQWXQLMQJ-RXMQYKEDSA-N 328.379 -0.468 0 40 EBAB CO[C@H]1CN(C(=O)/C=C/CN2CCOCC2)C[C@@H]1CC(=O)N(C)C 585291233 NPGXNBOBHRVKQN-WFVIONGDSA-N 339.436 -0.174 0 40 EBAB CN(C)c1ccnc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1 1889078052 YDVVRCYXAMGOJW-UHFFFAOYSA-N 345.407 -0.733 0 40 EBAB CCOC(=O)[C@]1(n2[nH]c(=O)n(-c3ccccc3)c2=O)C[C@@H](C)OC1=O 1566696 GATBUXFGTOMGMX-QLJPJBMISA-N 347.327 -0.079 0 40 EBAB CCOC(=O)CN1C(=N)N(c2nc(OC)nc(N(C)C)n2)CC1=O 1880375 PVEHBIPHKLBXBL-UHFFFAOYSA-N 337.340 -0.907 0 40 EBAB C[C@H](NCCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCOCC1 3440351 MQAUNJHLNHKORT-LBPRGKRZSA-N 341.433 -0.287 0 40 EBAB COCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O 11613311 FWFYBCDBDIEDIM-UHFFFAOYSA-N 332.364 -0.117 0 40 EBAB COC(=O)C1=[N+]([O-])O[C@@H](C(=O)OC)[C@H]1c1conc1C(=O)OC 13940480 GIHMWLRZOCJTNN-IMTBSYHQSA-N 328.233 -0.844 0 40 EBAB Cc1nc([C@H]2CN(S(C)(=O)=O)CCO2)cc(N(C)CCO)n1 72387938 CTUAYFVTWBSPCV-GFCCVEGCSA-N 330.410 -0.454 0 40 EBAB CN(C)c1ncnc2c1CN(CC(=O)N1CCC[C@@H](C(N)=O)C1)CC2 97202236 IFIGPDNSEJKCPA-GFCCVEGCSA-N 346.435 -0.375 0 40 EBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3OC)C(=O)[C@@H]12 100639781 QDNXWUUKSPWKFV-MNOVXSKESA-N 333.300 -0.306 0 40 EBAB Cc1cc(O)nc([C@@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)n1 257321676 WCSDSSNOGVZZBC-NSHDSACASA-N 344.393 -0.559 0 40 EBAB CC(C)CN(C(=O)CCN1CCCC1=O)[C@@H]1COC[C@@H](O)[C@H]1O 585287292 WYNWWFRLOOOQDU-IOASZLSFSA-N 328.409 -0.396 0 40 EBAB CCN1C[C@@]2(COCCN(C(=O)CC3(O)CCC3)C2)OCC1=O 1614931388 DLDFPQYSOPXXRP-MRXNPFEDSA-N 326.393 -0.232 0 40 EBAB Cc1cc(C)c(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1 4829720 KDKGGOXWRGAXIX-OIUQYKKBSA-N 326.345 -0.431 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)C(=O)NC[C@@H]2CCCO2)cc1 20768987 PSZSCLNXEABDRZ-NSHDSACASA-N 341.389 -0.755 0 40 EBAB COCCn1nc(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)ccc1=O 42032359 JRJAJPYNRHFWLJ-CHWSQXEVSA-N 338.408 -0.271 0 40 EBAB CC(=O)N[C@@H]1[C@@H](Oc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)=O 62725320 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CN(C)c1nc(CNC(=O)c2ccno2)nc(N2CCOCC2)n1 575606608 QSFSXTVSAMGNER-UHFFFAOYSA-N 333.352 -0.308 0 40 EBAB C[C@@H](C(=O)NCC1(O)CN(C(=O)Cn2ncnn2)C1)C1CCCC1 1046914840 JQRSILDLRCJBMZ-LLVKDONJSA-N 336.396 -0.811 0 40 EBAB CC(C)N(C)CC(=O)N1CCC2(CC1)C(=O)N(CCO)CCN2C 1565553530 BXELVHUFDIOLKP-UHFFFAOYSA-N 340.468 -0.546 0 40 EBAB Cn1cnc(C(=O)N2CCn3c(nc(CN4CCCC4)cc3=O)C2)n1 1565553815 KBLMZEALCGKBMS-UHFFFAOYSA-N 343.391 -0.376 0 40 EBAB CC(=O)[C@@H](C)n1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 3892493 ZTDHUHUZGDEMAD-SECBINFHSA-N 334.380 -0.675 0 40 EBAB CCOC(=O)CN1C(=O)C(=C2C(=O)NC(=O)NC2=O)c2ccccc21 5458565 YTXSBQHYFAFWHG-UHFFFAOYSA-N 343.295 -0.284 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)CSc2nncn2C2CC2)CC1 9983290 XQXRXCCNQOBZIQ-UHFFFAOYSA-N 345.450 -0.191 0 40 EBAB Cn1c(=O)c2cc(C(=O)N[C@@H]3CCSC3=O)ccc2n(C)c1=O 12428028 ZCNOUSLHBCRGSI-SNVBAGLBSA-N 333.369 -0.001 0 40 EBAB CNC(=O)c1cccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)c1 24624077 GKLYLMGLGWYOCY-UHFFFAOYSA-N 330.344 -0.777 0 40 EBAB CS(=O)(=O)NCCCNC(=O)c1cc2c([nH]c1=O)CCCC2=O 32355850 KQECNMTZEILUBI-UHFFFAOYSA-N 341.389 -0.437 0 40 EBAB Cn1c(=O)ccn(CC(=O)N[C@@H]2CCCN(c3ncccn3)C2)c1=O 40553745 XXPSXINEYYRVOM-GFCCVEGCSA-N 344.375 -0.878 0 40 EBAB Cn1cnnc1CNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 47472571 FLXLLVWGSHRMDE-LBPRGKRZSA-N 327.348 -0.449 0 40 EBAB COC[C@H](O)CN(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 65440655 QTBURXPPPLFHEC-GFCCVEGCSA-N 345.421 -0.475 0 40 EBAB CC(=O)N1CCN(C(=O)[C@H](C)N2CCN(C[C@@H](C)O)[C@@H](C)C2)CC1 71864443 NHWPTFYJKMDZSU-ZNMIVQPWSA-N 340.468 -0.548 0 40 EBAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](N(CCO)CCO)[C@@H]2N(CCO)CCO 226337312 GMSYVWLXCRWKNV-DFGXFYAUSA-N 344.496 -0.247 0 40 EBAB COCCNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)CC[C@H]1O 585290383 QTASOSWNKZBSAX-CABCVRRESA-N 344.433 -0.591 0 40 EBAB CNC(=O)CC[C@]1(O)CCCN(C(=O)/C=C/CN2CCOCC2)C1 585292109 XMRQQSKQHKUPPG-NKEDHYFDSA-N 339.436 -0.246 0 40 EBAB O=C(CSc1ncccn1)NC(=O)N[C@H]1CCS(=O)(=O)C1 9515162 YJULBVIBSGXRLA-QMMMGPOBSA-N 330.391 -0.418 0 40 EBAB C[C@@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCCO1 27914217 FXRAIZFRXSWZLV-ZJUUUORDSA-N 335.364 -0.883 0 40 EBAB Cc1ccc(CCC(=O)NCC(=O)N2CCN(CC(N)=O)CC2)cc1 78752534 SVOQCLUCAWRMSU-UHFFFAOYSA-N 346.431 -0.327 0 40 EBAB CCc1noc(CCC(=O)N2CC[C@@](O)(CN3CCOCC3)C2)n1 257226355 FKIKSSQJPNMKAE-MRXNPFEDSA-N 338.408 -0.140 0 40 EBAB COCCN1CC[C@]2(CN(C(=O)CCS(C)(=O)=O)C[C@H]2C)C1=O 1614934074 NOVFRLGHJHGVJD-IUODEOHRSA-N 346.449 -0.236 0 40 EBAB Cc1cccnc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 377496 MGEQSMGQIMAILO-UHFFFAOYSA-N 328.332 -0.224 0 40 EBAB COc1cc(C(=O)NCCO)c(N(C)S(C)(=O)=O)cc1OC 22251226 CKAMOASGRSQQNC-UHFFFAOYSA-N 332.378 -0.178 0 40 EBAB CCOC(=O)C1=C(CN(C)CC(=O)NCCOC)NC(=O)N[C@H]1C 32805972 HJFYUBLUGHKWJH-JTQLQIEISA-N 342.396 -0.801 0 40 EBAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1ccc(-n2cnnn2)cc1 36708400 JKPQPRHJVDWZPL-UHFFFAOYSA-N 327.304 -0.471 0 40 EBAB CN(C)S(=O)(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1O 257245691 IQQPYKWUMOEWFE-NDBYEHHHSA-N 334.369 -0.537 0 40 EBAB COCCN1C(=O)CO[C@H]2CCN(C(=O)c3cccnn3)CC[C@@H]21 257258079 KSIOSBFLJUEVSV-KBPBESRZSA-N 334.376 -0.045 0 40 EBAB CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C(=O)c1ccncn1 257291367 QGQGYUDXFPOCOD-SNVBAGLBSA-N 337.361 -0.183 0 40 EBAB Cc1nccc(N2CC[C@@](O)(CNC(=O)c3ccccn3)[C@H](O)C2)n1 257315963 VDNGCGYMIHZQER-RHSMWYFYSA-N 343.387 -0.088 0 40 EBAB Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 257333853 YDJWHEGJFIKNGO-GFCCVEGCSA-N 340.405 -0.791 0 40 EBAB O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1/C=C/Br 1043 ODZBBRURCPAEIQ-DGHOEIHTSA-N 333.138 -0.457 0 40 EBAB C[C@@H](NC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)O 4817634 FHLRNMBOHDMUAS-OZHGGOSRSA-N 345.348 -0.028 0 40 EBAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCOCC1 12884918 FLRZZQDVXQIXRP-UHFFFAOYSA-N 325.390 -0.445 0 40 EBAB OC[C@H]1O[C@@H](Oc2c[nH]c3cccc(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 44168022 KSDIRCXIOJIPAQ-FYGCWZCISA-N 329.736 0.000 0 40 EBAB in-vitro C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccn(C)n2)C[C@@H](C)O1 65496261 FLHHVTLYCFPBQG-PHIMTYICSA-N 345.425 -0.019 0 40 EBAB CCc1noc([C@@H](C)N2CCN(CCCS(N)(=O)=O)CC2)n1 69776387 ZJESGUSEUIIOSW-LLVKDONJSA-N 331.442 -0.011 0 40 EBAB CCO[C@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 71825534 STDXTPCNQHBSIH-NSHDSACASA-N 349.391 -0.539 0 40 EBAB CC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)C1 95955379 RMLVTTNDKXXVTA-CHWSQXEVSA-N 331.438 -0.215 0 40 EBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)C1CC1)C2 96230566 KOROMZZCJMBLMS-QGZVFWFLSA-N 345.403 -0.004 0 40 EBAB Cc1nccc(N2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)n1 257289732 PZYRMVTZDUORKJ-IUODEOHRSA-N 349.416 -0.026 0 40 EBAB Cn1cnc(C(=O)N2C[C@H]3OC[C@@H](CC(=O)N4CCCCO4)[C@H]3C2)n1 1565547833 SNNYVJXZVHQHSM-JHJVBQTASA-N 349.391 -0.154 0 40 EBAB O=C(N[C@H]1CN(C(=O)C2CC(O)C2)[C@H]2CCCO[C@@H]12)c1cnccn1 1565548698 HMRWLEHGHNTXPV-FELOIKABSA-N 346.387 -0.264 0 40 EBAB CCN=c1nc(N2CCN(CC(=O)N3CCOCC3)CC2)cc[nH]1 1889116608 YUUHBQTZFUSZST-UHFFFAOYSA-N 334.424 -0.689 0 40 EBAB CC(C)NC(=O)c1n[nH]c2c1C[C@@H](CNC(=O)c1ncn(C)n1)OC2 2055754579 DKGZIMJHOAIMJB-VIFPVBQESA-N 347.379 -0.452 0 40 EBAB C[C@@H]1CCCCN1C(=O)CN1CCN(CC(=O)NC(N)=O)CC1 29676857 CUBUUQASNKGKLZ-GFCCVEGCSA-N 325.413 -0.800 0 40 EBAB Cn1c(=O)ccn(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c1=O 45838638 GWDFGHLQIXNFHC-UHFFFAOYSA-N 344.249 -0.107 0 40 EBAB O=C(NC1CC1)C(=O)N1CCN(C[C@H](O)COc2ccccc2)CC1 48008122 FTEPSCHUJCZWML-HNNXBMFYSA-N 347.415 -0.151 0 40 EBAB COCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1 58177708 YPVIYFRSIZNBKY-UHFFFAOYSA-N 330.362 -0.404 0 40 EBAB CC(C)CN1C[C@H](C(=O)NCCN2CCCS2(=O)=O)CC1=O 61597861 NBUZGCOJPJTLRV-GFCCVEGCSA-N 331.438 -0.357 0 40 EBAB COCCCNC(=O)CN1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 78896073 JYHVJQUEINKJGC-ZBFHGGJFSA-N 340.468 -0.377 0 40 EBAB COCc1cn(C[C@H]2C[C@@H](NC(=O)C3CCCC3)[C@H](O)[C@@H]2O)nn1 225499271 GVEBNDZWJUZEPR-NGFQHRJXSA-N 338.408 -0.159 0 40 EBAB biogenic,in-vitro O=C([C@@H]1[C@H]2COC[C@H]21)N1CCOC[C@@]2(C[C@H](Cn3cnnc3)CO2)C1 1565549515 YUICKHGQYZAHMA-LFYQSXPISA-N 348.403 -0.195 0 40 EBAB CC(C)N1C[C@]2(COCC1=O)CN(C(=O)c1cn(C)cn1)CCO2 2037984568 FYKZKMUIAYRVNX-INIZCTEOSA-N 336.392 -0.102 0 40 EBAB CCOC(=O)c1cnc(SCC(=O)N2CCNC2=O)nc1N 9221277 HUGJTHMNPXPYAH-UHFFFAOYSA-N 325.350 -0.121 0 40 EBAB CN1C(=O)COc2ccc(NC(=O)C(=O)N3CCC(O)CC3)cc21 40268514 HRBVHGHKENKJKX-UHFFFAOYSA-N 333.344 -0.036 0 40 EBAB NS(=O)(=O)CCNC(=O)CCCn1nnc(-c2ccccc2)n1 58342526 KLLBTSCMERSAAU-UHFFFAOYSA-N 338.393 -0.475 0 40 EBAB COc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)nn1C 72256377 TZJZTHMUCGDLFH-UHFFFAOYSA-N 330.410 -0.769 0 40 EBAB CC1(C)c2nc(Cl)c3nc([C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nc-3n21 87492684 IXVUNQKPUIAKCW-JICLNDCISA-N 326.740 -0.318 0 40 EBAB CC(=O)NCC(=O)N1CCC2(CC1)CN(c1cnn(C)c1)C(=O)CO2 96201459 LNFGPGHTUYGNHM-UHFFFAOYSA-N 349.391 -0.719 0 40 EBAB CC(=O)N1CCN([C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]2O)CC1 257234216 GSPVMUCHACHJIC-HZPDHXFCSA-N 349.435 -0.683 0 40 EBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 125019 YUDPTGPSBJVHCN-MBEZOWKRSA-N 338.312 -0.720 0 40 EBAB biogenic O=C(O)CNC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O 5426160 NCUSMEPUVDLOOS-LBPRGKRZSA-N 331.328 -0.034 0 40 EBAB COCC(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1 12409650 FVFJOMATVKUSBT-UHFFFAOYSA-N 340.361 -0.298 0 40 EBAB NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22229472 QYWJBXRIUFMDMZ-UHFFFAOYSA-N 325.390 -0.385 0 40 EBAB Cc1cc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)on1 36392354 PFCSYSQZHLWBPX-UHFFFAOYSA-N 344.393 -0.682 0 40 EBAB NC(=O)[C@@H]1CN(C(=O)CN2CCN(Cc3ccccc3)CC2)CCO1 50810136 XCGNSFYTUXOSAT-INIZCTEOSA-N 346.431 -0.483 0 40 EBAB Cc1nn(C)c(N2CCOCC2)c1CNCCNS(C)(=O)=O 58419986 IWCOMHWSSGFFBL-UHFFFAOYSA-N 331.442 -0.796 0 40 EBAB COC[C@](C)(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(N)=O 75137475 XPQANNDDKZCRPO-AWEZNQCLSA-N 343.405 -0.443 0 40 EBAB COC[C@H]1c2nnn(CC3CC3)c2CCN1C(=O)CS(C)(=O)=O 96045389 SQMZZKYSTIBVGX-LBPRGKRZSA-N 342.421 -0.195 0 40 EBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CCn2ccc(C)n2)C1 257286725 PMTGRCWWRMXZEL-AWEZNQCLSA-N 335.408 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EBAB Cc1nc(O)cc([C@@H]2COCCN2S(=O)(=O)N2CCOCC2)n1 257277077 NWIGTDCBCKZPIH-LBPRGKRZSA-N 344.393 -0.559 0 40 EBAB O=C(CCO)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C1 514289499 MQRGCMMORFATNP-IAGOWNOFSA-N 345.443 -0.099 0 40 EBAB biogenic,in-vitro CCOC(=O)[C@@H](N)C(=O)Nc1ccc([C@@H]2CC(=O)NC(=O)N2)cc1 595986408 ICGVKJCZKJDSTQ-JQWIXIFHSA-N 334.332 -0.214 0 40 EBAB CS(=O)(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2ccccc2)nn1 1549159166 GEBIJKXHCJYEDZ-BFHYXJOUSA-N 338.389 -0.377 0 40 EBAB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1CCNC1=O 9501792 ACNWQOQBSOAEHA-BDAKNGLRSA-N 326.382 -0.116 0 40 EBAB Cn1cnnc1CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12 58265608 KKHKLCMSPWDXHP-UHFFFAOYSA-N 334.361 -0.204 0 40 EBAB CCOC(=O)[C@]1(CO)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 231643005 OALIPXYYNPHKMS-HPTBWKMGSA-N 348.355 -0.438 0 40 EBAB COCCNC(=O)[C@@H]1COC2(CN(c3nnc(C)s3)C2)CN1C 247962344 FRZREFNUBSJNBS-NSHDSACASA-N 341.437 -0.501 0 40 EBAB N[C@@H](CCC(=O)N1C[C@H](O)[C@H](Cc2ccc3nccn3c2)C1)C(=O)O 257213580 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Cc1cn2c(n1)CC[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)C2 65457746 XBPINSVHXHNOHC-GFCCVEGCSA-N 326.422 -0.647 0 40 EBAB Cc1cccc2c(=O)n(CC(=O)N3CCN(CC(N)=O)CC3)cnc12 69441605 OBTOFJDIXLHKAT-UHFFFAOYSA-N 343.387 -0.666 0 40 EBAB CCOc1cc(C)nc(N2CCN(C(=O)c3nc(=O)[nH][nH]3)CC2)n1 69570379 SDPWKLBMKOENTA-UHFFFAOYSA-N 333.352 -0.442 0 40 EBAB CCCn1c(S(=O)(=O)CCCS(=O)(=O)N(C)C)n[nH]c1=O 71857366 SHGKACGACKZJJS-UHFFFAOYSA-N 340.427 -0.963 0 40 EBAB CN(CC(=O)NCc1nn(C)c(=O)c2ccccc12)S(C)(=O)=O 75148935 GSPSELGXUZBUCU-UHFFFAOYSA-N 338.389 -0.559 0 40 EBAB CN1CCO[C@H](C(=O)N2CCN(C3(C(N)=O)CCCCC3)CC2)C1 81385824 CGADUYRZJVFFTK-AWEZNQCLSA-N 338.452 -0.351 0 40 EBAB CN1CCN(C(=O)[C@H]2C[C@@H]3CN(S(=O)(=O)C4CC4)C[C@H]2O3)CC1 96253276 PXAGTPIBOAOSSB-KWCYVHTRSA-N 343.449 -0.658 0 40 EBAB CC(C)(C(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)n1cncn1 257293676 QQQYWTAWWDOUFP-MGPQQGTHSA-N 337.424 -0.256 0 40 EBAB CC(=O)N1CCN(C(=O)c2cc3c(nc2O)CCC3)C[C@H](C(N)=O)C1 257318462 VOAYVCRTPKXRQP-GFCCVEGCSA-N 346.387 -0.318 0 40 EBAB CCCCCOCC(=O)N1CCS(=O)(=O)C[C@@H]1CC(=O)NC 585088612 ZWJDADMVGMDJQZ-LBPRGKRZSA-N 334.438 -0.045 0 40 EBAB CCS(=O)(=O)N1Cc2ccnn2[C@@H](CCNS(C)(=O)=O)C1 585112906 YFMSWVYWMXBXIN-NSHDSACASA-N 336.439 -0.471 0 40 EBAB Cn1cnc(C(=O)N2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)n1 1565542098 LTZTWKCZAKJTGZ-KGLIPLIRSA-N 334.424 -0.564 0 40 EBAB Cn1cnc(C(=O)N2C[C@H]3OCC[C@H]3[C@H](C(=O)NCC3CC3)C2)n1 1565546461 BXPDJUYPPSWKMR-YNEHKIRRSA-N 333.392 -0.182 0 40 EBAB Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)NC(C)C)N(C)S(=O)(=O)N1 12131545 JIGRSSKLLRORIJ-NWDGAFQWSA-N 329.426 -0.167 0 40 EBAB Cc1nn2c(NC(=O)CSc3nnc(N)[nH]3)csc2nc1=O 12322150 WXLDKHMYXANODF-UHFFFAOYSA-N 338.378 -0.109 0 40 EBAB Cn1cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cn1 12849422 XDGNORBASKKICU-UHFFFAOYSA-N 338.345 -0.137 0 40 EBAB COCC(=O)N1CCN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1 40542330 JSWHURRAFZHZBE-UHFFFAOYSA-N 344.371 -0.136 0 40 EBAB Cc1c(C(=O)N2CC[C@H](C(N)=O)C2)cnn1[C@@H]1CCS(=O)(=O)C1 71815205 GPUDPKIYGMBTSJ-WDEREUQCSA-N 340.405 -0.501 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)C2(n3cnnn3)CCCCC2)CC1 72403561 XQXIOTUXHAKAJW-UHFFFAOYSA-N 342.425 -0.564 0 40 EBAB NC(=O)[C@@H](OC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)C1CC1 79063191 RRTNVYOIPMGCFQ-OLZOCXBDSA-N 330.344 -0.086 0 40 EBAB COC(=O)C1=NN[C@H]2C(=O)N(c3cc(OC)ccc3OC)C(=O)[C@@H]12 100559237 NQGHPPCPHMBYPL-GHMZBOCLSA-N 333.300 -0.306 0 40 EBAB CN1C(=O)CNN(CCCCN2CCN(c3ncccn3)CC2)C1=O 206209011 JSDUEAIHFWVTOX-UHFFFAOYSA-N 347.423 -0.223 0 40 EBAB Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5486509 VPKLCUYVISQZJY-OBOQGBEESA-N 343.343 -0.313 0 40 EBAB in-vitro Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H]2CCOC2=O)CC1 12913044 NHJWNOTXQQPVKH-LLVKDONJSA-N 329.378 -0.087 0 40 EBAB O=C(NC1CCN(c2ncccn2)CC1)N[C@@H]1CCS(=O)(=O)C1 47594955 PPSCBZCYNUCAJT-GFCCVEGCSA-N 339.421 -0.068 0 40 EBAB Cn1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O 65523376 YCOXCRKOOMUTKZ-UHFFFAOYSA-N 328.394 -0.069 0 40 EBAB O=C(N[C@H]1CCCc2c1cnn2CCO)N[C@@H]1CCS(=O)(=O)C1 89764989 PCNAXMDBTPGIBC-PWSUYJOCSA-N 342.421 -0.261 0 40 EBAB CCS(=O)(=O)N1C[C@H](C(=O)N2CCOCC2)C2(CCOCC2)C1 96052237 WGQOVBIPPKYGNA-CYBMUJFWSA-N 346.449 -0.077 0 40 EBAB CS(=O)(=O)N1C[C@@H]2COC[C@]2(CC(=O)NCc2cccnc2)C1 96209365 FKCRMGYNOZXHIC-HIFRSBDPSA-N 339.417 -0.004 0 40 EBAB CC(=O)N1CCN(C(=O)c2cnc(C3CC3)nc2)C[C@@H](C(N)=O)C1 257289538 PZAXSCZIWVLJLT-ZDUSSCGKSA-N 331.376 -0.240 0 40 EBAB COc1ncccc1CN1CC[C@]2(C1)Cn1c(n[nH]c(=O)c1=O)CO2 306124831 CAOXMXMLWGXHHK-INIZCTEOSA-N 345.359 -0.490 0 40 EBAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 1425432 VAACYCAODHWYRI-UHFFFAOYSA-N 339.373 -0.742 0 40 EBAB C[C@H](C(=O)NC(N)=O)N1CCN(CC(=O)N2CCCCC2)CC1 25319074 QIBINHSYEDFDKU-GFCCVEGCSA-N 325.413 -0.800 0 40 EBAB CC(=O)O[C@@H]1[C@@H](n2cc(F)c(N)nc2=O)O[C@@H](C)[C@H]1OC(C)=O 33358765 NWJBWNIUGNXJGO-HLEHBEGHSA-N 329.284 -0.255 0 40 EBAB biogenic O=C(Cn1c(-c2ccccc2)noc1=O)N[C@@H]1CCS(=O)(=O)C1 58290309 ARYYQWUYTQFWLY-LLVKDONJSA-N 337.357 -0.193 0 40 EBAB C[C@H]1CN(S(=O)(=O)NCC(=O)Nc2ccccn2)C[C@@H](C)O1 84706430 VZMIRKHFSZNMPE-PHIMTYICSA-N 328.394 -0.036 0 40 EBAB COCCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1 96063835 VCQBKVCLGBKPMZ-MNOVXSKESA-N 328.394 -0.570 0 40 EBAB CN(C)CCN1CCO[C@@H]2CCN(S(=O)(=O)N(C)C)CC[C@H]21 2055745999 YBTPVOFEHOOVQA-ZIAGYGMSSA-N 334.486 -0.480 0 40 EBAB CS(=O)(=O)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 4323208 ORLNYUCHRGFJAK-UHFFFAOYSA-N 347.462 -0.312 0 40 EBAB CC(=O)N[C@@H]1[C@@H](OCc2ccccc2Cl)O[C@@H](CO)[C@@H](O)[C@H]1O 4855167 FFJVPDWMJKIMHU-RMEBNNNOSA-N 345.779 -0.200 0 40 EBAB CN(C)c1nc(Cl)nc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 4991141 PJUQPKSQVPBGBZ-FCKMSMMTSA-N 329.744 -0.843 0 40 EBAB O=C(NCC(F)(F)F)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 46541379 MDYHOOGFEJHGOE-ZETCQYMHSA-N 341.311 -0.170 0 40 EBAB O=C(Cn1ncccc1=O)NCc1nc(-c2cc[nH]c(=O)c2)no1 225802202 XZZBQRIPAYSMGO-UHFFFAOYSA-N 328.288 -0.702 0 40 EBAB CC(C)C1=CC[C@@](C)(O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 253608949 DIPALNDKWHCLEA-ZWMPHZAGSA-N 332.393 -0.701 0 40 EBAB biogenic,in-vitro C[C@@]1(O)CN(C(=O)C2CCOCC2)CC[C@H]1n1ccc(O)nc1=O 257202517 AMEPKQGCCQITFB-MLGOLLRUSA-N 337.376 -0.100 0 40 EBAB COc1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1C(=O)O 564923898 WSFWSLMKNOILRI-MRVPVSSYSA-N 349.386 -0.141 0 40 EBAB COC(=O)Cn1cc(CN2CCN(C(=O)N3CCCC3)CC2)nn1 590638180 QZDMTRVHPRNMIJ-UHFFFAOYSA-N 336.396 -0.216 0 40 EBAB CN(C)C(=O)NCc1nnn2c1CN(C(=O)c1ncn(C)n1)CCC2 2055715699 CRBPKAKLZMCQMR-UHFFFAOYSA-N 347.383 -0.776 0 40 EBAB CCn1nnc2c(N3CCN(CC(=O)N4CCCC4)CC3)ncnc21 13533983 PYDVZIYNLPVZRL-UHFFFAOYSA-N 344.423 -0.014 0 40 EBAB C[C@H](CNC(=O)N1CCC(NS(C)(=O)=O)CC1)N1CCOCC1 65444247 IFXQOSKUEACDBG-GFCCVEGCSA-N 348.469 -0.570 0 40 EBAB Cn1cc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cn1 71288852 HPGUIFKPCMWJNW-SNVBAGLBSA-N 339.377 -0.476 0 40 EBAB Cc1c(CNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cnn1C 119652698 DREISQJACYBARH-UHFFFAOYSA-N 342.359 -0.396 0 40 EBAB Cc1cccnc1CN1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1 257322725 WHCKKQZPHRCEGH-GFCCVEGCSA-N 326.422 -0.431 0 40 EBAB Cc1nc[nH]c1C(=O)N1CC(O)(CNC(=O)CN2CC[C@@H](C)C2)C1 1046685470 UCYZIEWUPXPYED-LLVKDONJSA-N 335.408 -0.637 0 40 EBAB CS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)[C@H]3CCOC3)CC[C@H]21 1565553784 IZBYGGNIDOLHMY-YNEHKIRRSA-N 332.422 -0.326 0 40 EBAB CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O 8624282 OUMMUORTBYSLFO-MYZSUADSSA-N 330.425 -0.057 0 40 EBAB biogenic,in-vitro CCCCCS(=O)(=O)CC(=O)NCCCN(C)S(C)(=O)=O 65565892 FDULIHWISHCSKC-UHFFFAOYSA-N 342.483 -0.011 0 40 EBAB CCc1nc(CN(C)[C@H]2CCN(CCN3C(=O)CNC3=O)C2)no1 72300018 UIAWFTRQTJWUII-NSHDSACASA-N 336.396 -0.310 0 40 EBAB CCN1C(=O)C[C@@H](N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O 95101422 ZLDCFYPAOLYFBQ-CYBMUJFWSA-N 336.436 -0.060 0 40 EBAB Cc1nnsc1CNC(=O)[C@@]1(C)CN(S(C)(=O)=O)CCO1 257284832 PEMRWGMFZTUIFH-LLVKDONJSA-N 334.423 -0.487 0 40 EBAB CNS(=O)(=O)CC(=O)N1CCC[C@@H](c2nc(N(C)C)no2)C1 331085280 QLTOPKWWNGMWBC-SECBINFHSA-N 331.398 -0.609 0 40 EBAB CCS(=O)(=O)CC(=O)N1CC[C@H](Nc2ccc3nccn3n2)C1 576385812 INJKZILDBPYRDA-NSHDSACASA-N 337.405 0.177 0 40 EBAB CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCOCC2)nn1 8299245 BHGUYHOZGLRHIR-IMJJTQAJSA-N 348.451 -0.433 0 40 EBAB biogenic,in-vitro Cn1c(COC(=O)[C@@H]2COc3ccccc3O2)cc(=O)n(C)c1=O 11304878 LAPSJZCHWCKJDF-ZDUSSCGKSA-N 332.312 -0.033 0 40 EBAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccco1 19818167 DPVNBDBCQAGNBU-NEPJUHHUSA-N 334.332 -0.630 0 40 EBAB CC(C)(C)NC(=O)CN1CCN(C[C@H](O)CN2CCOCC2)CC1 26713381 WVWMDCDLVCIPDM-HNNXBMFYSA-N 342.484 -0.788 0 40 EBAB O=C(NCc1cccnc1)c1nc(CC(=O)N2CCOCC2)no1 40266536 OYOVCKQWJBYEOL-UHFFFAOYSA-N 331.332 -0.204 0 40 EBAB CCN(CCC(=O)OC)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 40555821 QMXFOMDEEOVDAG-UHFFFAOYSA-N 348.359 -0.343 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)NCCN2CCCCCC2=O)CC1 47085161 ZTWINEOGCAWWEN-UHFFFAOYSA-N 346.453 -0.324 0 40 EBAB O=C1NC(=O)C2(CCN(C(=O)c3ccnc(-n4cncn4)c3)CC2)N1 53791910 XJGOQRPCHGEODG-UHFFFAOYSA-N 341.331 -0.524 0 40 EBAB COC(=O)c1cccc(S(=O)(=O)N2CCO[C@@H](C(N)=O)C2)c1C 66576864 PEWAMYQMCQVYCH-LLVKDONJSA-N 342.373 -0.344 0 40 EBAB NC(=O)[C@H]1CCCCN1C(=O)CN1CCCC[C@@H]1Cn1cncn1 72253341 GJSUNYRDVZQTTP-ZIAGYGMSSA-N 334.424 -0.001 0 40 EBAB CCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3 107185320 MIYFULKVYKDYHO-RDBSUJKOSA-N 326.422 -0.203 0 40 EBAB NCCCC(=O)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1 257288396 PUAONFLPNNMLFZ-CHWSQXEVSA-N 331.376 -0.382 0 40 EBAB CN(C)CCOCc1nnn2c1CN(C(=O)C1CC(O)C1)CCC2 1565542349 PMXPRKHIYIAAGZ-UHFFFAOYSA-N 337.424 -0.141 0 40 EBAB CC(=O)NC(=S)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 2637918 LSGVLNMOKFPFLP-UHFFFAOYSA-N 332.385 -0.011 0 40 EBAB CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCOCC2)nn1 8299247 BHGUYHOZGLRHIR-BMFZPTHFSA-N 348.451 -0.433 0 40 EBAB biogenic,in-vitro CCS(=O)(=O)N1CCC(NC(=O)CCSCC(N)=O)CC1 23098848 XWEHZOYYYOUQSN-UHFFFAOYSA-N 337.467 -0.475 0 40 EBAB C[C@H](C(=O)NCc1ccnc(N2CCN(C)CC2)c1)S(C)(=O)=O 40541090 AXTBZPZIJIBWKH-GFCCVEGCSA-N 340.449 -0.117 0 40 EBAB CC1(C)NC(=O)N(C[C@H](O)CN2CCN(c3ccccn3)CC2)C1=O 61721410 LCFVDQIOXFNDHH-CYBMUJFWSA-N 347.419 -0.105 0 40 EBAB Cn1cccc1C(=O)N1CCn2c(CNS(C)(=O)=O)nnc2C1 96058924 UKVFHJIPIYGUDQ-UHFFFAOYSA-N 338.393 -0.678 0 40 EBAB CN(Cc1ccccn1)C(=O)[C@]12COC[C@H]1CN(S(C)(=O)=O)C2 96110085 COZPEDUQVUOJMM-IUODEOHRSA-N 339.417 -0.052 0 40 EBAB Cn1c(NC(=O)CN2CCC[C@H]2Cn2cccn2)cc(=O)n(C)c1=O 100787038 KSWPBWQYODVUEU-LBPRGKRZSA-N 346.391 -0.616 0 40 EBAB NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O 114970156 PZOSHMSOMAHCEX-UHFFFAOYSA-N 337.325 -0.842 0 40 EBAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN(C)C)cc1 222745888 ZLHGQMOYDKXCNG-UHFFFAOYSA-N 329.422 -0.007 0 40 EBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CN2CCC(C)CC2)C1 257260613 LDQATJPCZWYTNB-HNNXBMFYSA-N 338.452 -0.229 0 40 EBAB O=C(CCO)N1CC2(CN(Cc3ccccc3)C[C@@H]3C[C@@H](O)CN32)C1 514288549 CJOBHSMOLCBTPB-DLBZAZTESA-N 345.443 -0.099 0 40 EBAB biogenic,in-vitro COC(=O)c1cn(NC(=O)[C@@H]2CCCNC2=O)cc2c(O)nnc1-2 524734306 ROABLTRFTRGKRK-SSDOTTSWSA-N 333.304 -0.529 0 40 EBAB O=C(CCNS(=O)(=O)c1cccs1)N1CC[C@H](CO)[C@@H](O)C1 547403536 PWFVXIBRJLDVIY-MNOVXSKESA-N 348.446 -0.382 0 40 EBAB CN(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CCO1 580452672 CGPCBIKBDWCDQF-CVEARBPZSA-N 347.415 -0.055 0 40 EBAB COCc1nn(C)cc1C(=O)N1C[C@H](n2ccnn2)[C@H](N(C)C)C1 1549672451 QHQFLWVDKHTXQI-KGLIPLIRSA-N 333.396 -0.215 0 40 EBAB C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O 4184962 CRPOMAVZPKQMQZ-UWVGGRQHSA-N 336.369 -0.026 0 40 EBAB COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 19462253 OVNDZVHGZQHJNJ-OIBJUYFYSA-N 344.345 -0.782 0 40 EBAB Cc1cc(C)n(C[C@@H](C)CNC(=O)Cn2ccc(=O)n(C)c2=O)n1 40553175 RYEXRDSDEXLUBK-NSHDSACASA-N 333.392 -0.187 0 40 EBAB O=S1(=O)CC[C@@H](N2CCN(c3nnnn3-c3ccccc3)CC2)C1 57383605 MJWIRMFXBADWBX-CQSZACIVSA-N 348.432 -0.029 0 40 EBAB O=C(CN1CCO[C@@H](Cn2cccn2)C1)N[C@@H]1CCCCNC1=O 69414767 KQTPTQPLAOGABC-ZIAGYGMSSA-N 335.408 -0.631 0 40 EBAB COCC(=O)N1CCN(C(=O)NC(C)C)C[C@@]2(CC(=O)N(C)C2)C1 96262103 XCSUXURTXDBIQU-MRXNPFEDSA-N 340.424 -0.257 0 40 EBAB CCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 96306389 ALOBKOIUKXANOD-UHFFFAOYSA-N 334.424 -0.409 0 40 EBAB CCn1cncc1C(=O)N1CCO[C@](C)(C(=O)N2CCOCC2)C1 19746963 CASRASJWVDCYMQ-INIZCTEOSA-N 336.392 -0.007 0 40 EBAB COC(=O)c1cc(NC(=O)C(=O)NCC(=O)N2CCCC2)ccc1O 40268398 UEHIVDSWBDXLPZ-UHFFFAOYSA-N 349.343 -0.144 0 40 EBAB Cn1c(=O)ccn(CC(=O)N2CCCC[C@H]2Cn2cccn2)c1=O 69929954 OLSFHHZXJHXFBF-ZDUSSCGKSA-N 331.376 -0.175 0 40 EBAB O=C(C[C@@H]1NC(=O)N(CC2(O)CCCCC2)C1=O)N1CCOCC1 71825057 NIQOSROWLOKDOK-LBPRGKRZSA-N 339.392 -0.149 0 40 EBAB Cn1nc(C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)ccc1=O 71841554 CIIRYBPLYNVSIJ-LLVKDONJSA-N 332.335 -0.007 0 40 EBAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)C2CCN(C(N)=O)CC2)C1 89486726 ZVVLQXZEPAWGBV-NSHDSACASA-N 346.453 -0.435 0 40 EBAB Cc1cc(I)cn(CC(=O)NC(N)=O)c1=O 95441087 FYKKMJHQYGSBFS-UHFFFAOYSA-N 335.101 -0.044 0 40 EBAB CN1CCN(C(=O)c2cccc(-n3cnnc3)c2)C[C@H](C(N)=O)C1 257274324 NKMKTKFWEMPDFF-CYBMUJFWSA-N 328.376 -0.244 0 40 EBAB Cn1ccnc1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 306126944 FJQQZUMREJGHNW-QWRGUYRKSA-N 328.394 -0.705 0 40 EBAB CO[C@H]1[C@H](CNC(=O)Cn2c(C)cc(C)nc2=O)COC[C@H]1OC 1615129538 MJACGYWRTGPPNE-NFAWXSAZSA-N 339.392 -0.347 0 40 EBAB COCCCNC(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2 2055714892 XCMLCMGSDAQATO-LBPRGKRZSA-N 338.408 -0.026 0 40 EBAB O=C(CN1C(=O)CC2(CCCC2)C1=O)N[C@H]1CCS(=O)(=O)C1 8250098 NXABFYVAVHUDLS-JTQLQIEISA-N 328.390 -0.391 0 40 EBAB NC(=O)C(NC(=O)CCc1ccccc1Br)C(N)=O 48687020 JHDBGVZQHUTRCI-UHFFFAOYSA-N 328.166 -0.163 0 40 EBAB Cn1nc(C(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)ccc1=O 71841555 CIIRYBPLYNVSIJ-NSHDSACASA-N 332.335 -0.007 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H]2CCN(C)C(=O)C2)CC1 71881963 IOTDVGGXCIOETQ-ZIAGYGMSSA-N 327.425 -0.604 0 40 EBAB COCCCNC(=O)CN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 107141894 JYHVJQUEINKJGC-GDBMZVCRSA-N 340.468 -0.377 0 40 EBAB CC1=C(C(N)=O)CC2(CCN(C(=O)Cn3cc(CO)nn3)CC2)O1 1848356317 SGEJMUBQONWAOF-UHFFFAOYSA-N 335.364 -0.689 0 40 EBAB O=C1NC(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1 4897613 YWBAOEDBNQSPKE-UHFFFAOYSA-N 337.357 -0.177 0 40 EBAB CCOC(=O)CSc1[nH]c(NC(C)=O)c(C(N)=O)c1C(N)=O 5458781 PQFJPRWYIHHAFK-UHFFFAOYSA-N 328.350 -0.174 0 40 EBAB CS(=O)(=O)N1CCC(C(=O)NCCNc2ncccn2)CC1 44917708 CRDBIKYXRNQIHS-UHFFFAOYSA-N 327.410 -0.324 0 40 EBAB C[C@H]1CN(CCN2C(=O)CNC2=O)CCN1c1ccc2nncn2n1 69807763 WCKFAPVGSTZDON-NSHDSACASA-N 344.379 -0.813 0 40 EBAB Cc1noc(C)c1CN1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1 71820923 PKTLVXCEPGPMJH-UHFFFAOYSA-N 347.375 -0.514 0 40 EBAB C[C@@]1(C(=O)NCCCn2cccn2)CN(S(C)(=O)=O)CCO1 257205066 AXMUCMARIGVNSM-ZDUSSCGKSA-N 330.410 -0.560 0 40 EBAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3cncnc3)[C@H]2O)CC1 257242148 IBHOHWNZDLBPFF-BZUAXINKSA-N 347.419 -0.395 0 40 EBAB O=C1CN([C@@H]2CC[C@@H](NC(=O)c3cnc(C4CC4)nc3)[C@H]2O)CCN1 257313554 UTDLBGBUGKBDKQ-UMVBOHGHSA-N 345.403 -0.593 0 40 EBAB CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1CC(=O)N1CCOCC1 257344959 ZZJIGDVICRYAIB-KRWDZBQOSA-N 347.419 -0.285 0 40 EBAB O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCOCC3)[C@@H](O)[C@H]2O1)NC1CC1 604382023 ZJRWMAJODFHMCM-SZVRAQGESA-N 340.420 -0.291 0 40 EBAB biogenic,in-vitro Nc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)O)C2)c(=O)[nH]1 6585286 OJDRNVIJFVCXOM-RQJHMYQMSA-N 327.237 -0.072 0 40 EBAB in-vitro NC(=O)C(NC(=O)CCCc1nc(-c2ccc(F)cc2)no1)C(N)=O 43009393 UCYCGDPVCMLQGN-UHFFFAOYSA-N 349.322 -0.346 0 40 EBAB COc1ccc(CNC(=O)N2CCN(S(C)(=O)=O)CC2)cn1 45375498 LQNFFFNWECGFCH-UHFFFAOYSA-N 328.394 -0.123 0 40 EBAB COc1ccnc(N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)n1 53215415 MUSMSLKOICWYAZ-NSHDSACASA-N 340.405 -0.432 0 40 EBAB O=C(Cn1ccc2c(nnc3ccnn32)c1=O)NCC1CCOCC1 79493019 DTWMFNLNBOLWGW-UHFFFAOYSA-N 342.359 -0.018 0 40 EBAB Cc1n[nH]c(C)c1C(=O)NCCn1c(=O)[nH]c2ncccc2c1=O 225795855 BPHIDRZTNYXUEJ-UHFFFAOYSA-N 328.332 -0.145 0 40 EBAB CN1CCN(Cc2ccc(S(C)(=O)=O)cc2)C[C@H](C(N)=O)C1 257216451 CUOMNKXYUHRSIA-CYBMUJFWSA-N 325.434 -0.061 0 40 EBAB COC(=O)CCNC(=O)[C@H]1CS[C@H](C)N1C(=O)C1CC(=O)C1 585088090 JNRFBAGVQQXOQV-LDYMZIIASA-N 328.390 -0.065 0 40 EBAB CS(=O)(=O)NCC(=O)N1CCO[C@](CO)(Cc2ccccc2)C1 585272891 SLONGVKVDCUCSQ-OAHLLOKOSA-N 342.417 -0.632 0 40 EBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1 1565547796 XPXOPTCTGQDQPD-RGDJUOJXSA-N 344.433 -0.612 0 40 EBAB Cc1nn(C)cc1CN1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108529144 WBIMGYBSVAKTCH-KBPBESRZSA-N 328.438 -0.037 0 40 EBAB Cc1nccn1CC(=O)N1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1 257325675 WTYMMZCWBWLVPE-GJZGRUSLSA-N 348.403 -0.191 0 40 EBAB CCCS(=O)(=O)N[C@H]1CO[C@@H](CN2CCC[C@@H]2COC)[C@@H]1O 514289107 SZFXXKIJCOCPFM-ZOBORPQBSA-N 336.454 -0.445 0 40 EBAB biogenic,in-vitro CCN1CCN(C(=O)NC[C@@]2(OCCO)CCSC2)C(=O)C1=O 1565519932 WEALANPKHSFZDM-AWEZNQCLSA-N 345.421 -0.729 0 40 EBAB CCCN1CCN(c2nc3c(N)ncn(C[C@@H](O)CO)c-3n2)CC1 1507685 YSJNFJLUVKZXRZ-LLVKDONJSA-N 335.412 -0.755 0 40 EBAB C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NCCN1CCOCC1 27976201 AJOPSMJMYDEDHA-ZDUSSCGKSA-N 346.391 -0.122 0 40 EBAB COc1cc(CNC(=O)CN2CCCC2=O)ccc1OCC(N)=O 71815169 IVXCNWRSUXPBAD-UHFFFAOYSA-N 335.360 -0.202 0 40 EBAB CC(C)C[C@@H](O)CNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 84509806 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C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1nc2c(cc1=O)CCC2 585150230 HALJAXTYJNPBPD-MWLCHTKSSA-N 325.390 -0.404 0 40 EBAB Cn1cnc(C(=O)N2CCOC[C@]3(CN(CC4CC4)C(=O)CO3)C2)n1 1565546702 IMKPOXOBPYJELR-MRXNPFEDSA-N 349.391 -0.705 0 40 EBAB Cc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)nc(N(C)C)n1 1889109988 LRJLVZORABEUPL-UHFFFAOYSA-N 348.451 -0.168 0 40 EBAB CN1C(=O)[C@H](NC(=O)C(=O)NCCN2CCOCC2)c2ccccc21 9418482 HQNXCWRBHUISGJ-CQSZACIVSA-N 346.387 -0.731 0 40 EBAB CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 15223561 OQQOFNMNLZCUPG-SQFXPHBZSA-N 338.368 -0.768 0 40 EBAB NC(=O)c1ccc(C(F)(F)F)n(C[C@H](O)CN2CCOCC2)c1=O 25244920 FSEMHXAADJPWDB-SECBINFHSA-N 349.309 -0.341 0 40 EBAB NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21 26421597 JESPXYHKADCSBJ-UHFFFAOYSA-N 325.380 -0.098 0 40 EBAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(N)=O)cc1 40456794 JZJAKYBPRROTPT-SCZZXKLOSA-N 342.373 -0.027 0 40 EBAB O=C(CCn1nnc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1 40474054 PXJMSXCIOJDSKB-SNVBAGLBSA-N 336.373 -0.515 0 40 EBAB Cc1c(CNC(=O)c2cc(OCC(=O)N(C)C)n(C)n2)cnn1C 57312622 HDHBORZMYJAURX-UHFFFAOYSA-N 334.380 -0.141 0 40 EBAB CNC(=O)CO[C@H]1CO[C@]2(CCN(C(=O)c3cnc(C)cn3)C2)C1 63527072 LDXNAWWAZOUQCS-MLGOLLRUSA-N 334.376 -0.079 0 40 EBAB COc1ccnc(N2CCN(C(=O)[C@@H]3CCCN(C(N)=O)C3)CC2)n1 69445239 UEACVDGGZQGTBX-GFCCVEGCSA-N 348.407 -0.076 0 40 EBAB CC[C@@H]1CN(CC(=O)N2CCN(C(C)=O)CC2)CCN1C[C@@H](C)O 71864666 NLRWMKPORDOZHX-GDBMZVCRSA-N 340.468 -0.546 0 40 EBAB CN(C)c1cc(N2C[C@H]3OC[C@@H](CNS(C)(=O)=O)[C@H]3C2)ncn1 306139179 SRLPUMJBHJRTSH-IJLUTSLNSA-N 341.437 -0.457 0 40 EBAB C[C@@]1(O)CN(CC(=O)N2CCCC2)CC[C@H]1n1ccc(O)nc1=O 2037795280 AFKZKJYGQPSDJT-MLGOLLRUSA-N 336.392 -0.431 0 40 EBAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O 1758364 BQGDMTJDXUMPOE-UTUOFQBUSA-N 334.277 -0.571 0 40 EBAB CCc1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c1 4262858 ORMCLWSFCWYALT-CQJMVSDSSA-N 325.361 -0.429 0 40 EBAB NC(=O)C1(N2CCCCC2)CCN(C(=O)CN2CCNCC2)CC1 19875107 NZBJSSQOJIPFQA-UHFFFAOYSA-N 337.468 -0.776 0 40 EBAB COc1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(O)c1 40498928 ZJXIGGZNKXGZBR-UHFFFAOYSA-N 343.405 -0.035 0 40 EBAB CCn1nc(C)c2nn(CC(=O)N[C@@H]3CCS(=O)(=O)C3)cc21 46087578 KNLJVJHGBOLEGC-SNVBAGLBSA-N 325.394 -0.136 0 40 EBAB Cn1nccc1C1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 65479676 BKMHXQTYWBXJBU-ZDUSSCGKSA-N 340.449 -0.097 0 40 EBAB O=C(CN1CSCC1=O)NCCNc1nnnn1-c1ccccc1 69529747 LJDDHZPFKHOJQK-UHFFFAOYSA-N 347.404 -0.277 0 40 EBAB CC(C)[C@H]1C(=O)NCCN1C(=O)C1CCN(S(C)(=O)=O)CC1 82357245 YMFYSFKFLATRGJ-LBPRGKRZSA-N 331.438 -0.359 0 40 EBAB O=C(Cn1cccn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206907770 SZXFNXTZYLLIHH-UHFFFAOYSA-N 339.363 -0.397 0 40 EBAB COC(=O)[C@]1(CO)N[C@H](c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 245230721 XNGFUCSBJACJDJ-IPJQOSJUSA-N 332.356 -0.226 0 40 EBAB COc1ccc(OCC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cc1 257249219 JHHZIAIKFISRIX-HZPDHXFCSA-N 336.388 -0.022 0 40 EBAB CN(C)C(=O)[C@H]1CN(Cc2cncn2C)CCN(S(C)(=O)=O)C1 257255920 KJKGFPFSMVPXCA-LBPRGKRZSA-N 343.453 -0.798 0 40 EBAB Cc1ncc(C(=O)N2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)cn1 257264673 LVOUTCPZEXVYAI-MLGOLLRUSA-N 345.359 -0.114 0 40 EBAB CCOCC(=O)N1CCN(c2nc3c(C)nn(C)c3c(=O)n2C)CC1 28559010 SSYMYQDOZQMGNG-UHFFFAOYSA-N 348.407 -0.339 0 40 EBAB Cc1cc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)nc(C)n1 44735820 PPMSGZYEORXJLO-UHFFFAOYSA-N 341.437 -0.208 0 40 EBAB CC(C)C(=O)Nc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nn1C 46089022 SGDFXTJSESSGAX-SECBINFHSA-N 328.394 -0.069 0 40 EBAB Cn1ncc2c(N3CCN(C(=O)C(=O)N4CCCC4)CC3)ncnc21 52406167 YXGGACKQMJTFLS-UHFFFAOYSA-N 343.391 -0.366 0 40 EBAB CCc1nnc2n1CCN(CC(=O)NN1C(=O)N[C@@](C)(CC)C1=O)C2 69615307 ZMCJATWUJSDRLM-HNNXBMFYSA-N 349.395 -0.592 0 40 EBAB C[C@@H](C(N)=O)N1CCN(C(=O)Cn2nnc(-c3ccccc3)n2)CC1 69774445 YHQNBEZAGJCERW-LBPRGKRZSA-N 343.391 -0.642 0 40 EBAB O=C(O)[C@@H]1COCCN1C(=O)Cn1cc(Br)ccc1=O 88375454 ZDQFXVFOVXCEEX-VIFPVBQESA-N 345.149 -0.077 0 40 EBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@@H]1OC(C)=O 100399431 ZRAWPYYLRZSVEU-ZSLBOAEBSA-N 347.320 -0.972 0 40 EBAB N[C@@H]1C(=O)[C@H]2C(C(=O)O)=C(Cn3cc[n+]4ncccc34)CS[C@H]12 207877901 PSOARANFLNQYAR-BZPMIXESSA-O 331.377 -0.355 0 40 EBAB O=c1cc2c(nn1CCNS(=O)(=O)N1CCOCC1)CCCC2 575618189 FGWWPPDBGHKAKE-UHFFFAOYSA-N 342.421 -0.711 0 40 EBAB Cn1c(=O)c2c(nc(Br)n2C[C@@H](O)CF)n(C)c1=O 1850006 MQOGYGRYRVZQCN-YFKPBYRVSA-N 335.133 -0.473 0 40 EBAB CS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(F)cc1 10283513 RSGDVXVSIFOOTN-UHFFFAOYSA-N 343.380 -0.108 0 40 EBAB Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n1 12530798 RNLQPDCJTYLKBN-UHFFFAOYSA-N 328.332 -0.224 0 40 EBAB NC(=O)Cn1cc(NC(=O)NC2CCN(c3ncccn3)CC2)cn1 40555071 UXDZPDNCNXAKBM-UHFFFAOYSA-N 344.379 -0.051 0 40 EBAB O=C1C[C@@H](C(=O)NCCS(=O)(=O)N2CCc3ccccc32)CN1 58063583 FWAUGBZHFZQPFL-GFCCVEGCSA-N 337.401 -0.369 0 40 EBAB CS(=O)(=O)NCCNC(=O)[C@@H]1CSCN1C(=O)C1CCCC1 69899912 PGLUTVDOMQLRFU-NSHDSACASA-N 349.478 -0.257 0 40 EBAB O=C(O)c1cncc(S(=O)(=O)NCC2CCS(=O)(=O)CC2)c1 566177351 SPDOUQYURXVCGS-UHFFFAOYSA-N 348.402 -0.117 0 40 EBAB CCCN(C(=O)CSc1nnnn1C)[C@@H]1CCS(=O)(=O)C1 3372159 DEYQTCHAOSYGQV-SECBINFHSA-N 333.439 -0.272 0 40 EBAB OC[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O 4026310 XKNTYHQVRMHDHY-RMPHRYRLSA-N 335.150 -0.372 0 40 EBAB biogenic Nc1nc(C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 22009438 XZAXKLMYAMKNFC-UUOKFMHZSA-N 335.242 -0.961 0 40 EBAB CN1CCN(CC(=O)N2C(=O)CN(C)C(=O)c3ccccc32)CC1 40385965 DSYHELJQWDLCRH-UHFFFAOYSA-N 330.388 -0.121 0 40 EBAB Cn1c(=O)ccn(CC(=O)N2CCN(c3ccccc3O)CC2)c1=O 40513951 AZRXQDNPPVTYHV-UHFFFAOYSA-N 344.371 -0.399 0 40 EBAB COc1ccc(C(=O)NCCS(=O)(=O)N2CCOCC2)c(O)c1 51986640 FYGHFZIAJPEDQS-UHFFFAOYSA-N 344.389 -0.207 0 40 EBAB CN1CCC(N[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)CC1 77265213 MZVYFANAKXDQPW-OAGGEKHMSA-N 334.420 -0.377 0 40 EBAB biogenic,in-vitro O=C(CN1CCCS1(=O)=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 78788564 WJUGYEMEPJVUCI-CHWSQXEVSA-N 331.438 -0.921 0 40 EBAB O=S(=O)(C1CC1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1 96054395 YFURCWQVLQZHKX-CABCVRRESA-N 329.466 -0.041 0 40 EBAB CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ccncn1)C2 96108341 BZMIFHKRCSGPMB-MFKMUULPSA-N 326.378 -0.886 0 40 EBAB CCc1nnc2n1C[C@H](NC(=O)Cc1nc3ncccn3n1)CC2 97198671 UYTRXWLJMJRVGZ-SNVBAGLBSA-N 326.364 -0.048 0 40 EBAB COCC(=O)N1CCC[C@](O)(CN2CCC(NC(C)=O)CC2)CC1 257305980 SSIPAYYNLLWYKP-QGZVFWFLSA-N 341.452 -0.023 0 40 EBAB CNC(=O)[C@H]1CNCCN1C(=O)CCn1c(=O)oc2ccc(C)cc21 257325307 WSJPCXVXYNSHFB-CYBMUJFWSA-N 346.387 -0.161 0 40 EBAB Cc1nc(S(=O)(=O)NCc2nc(-c3cnn(C)c3)no2)cn1C 346202616 BRROYIFGDZUKLC-UHFFFAOYSA-N 337.365 -0.009 0 40 EBAB CCS(=O)(=O)N1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1 585112905 YFMSWVYWMXBXIN-LLVKDONJSA-N 336.439 -0.471 0 40 EBAB CNC(=O)C[C@]1(O)COCCN(C(=O)CN2CCc3ccccc32)C1 585280458 IWSDTMHAQKIDFP-GOSISDBHSA-N 347.415 -0.225 0 40 EBAB CN(CC1CCN(Cc2cncn2C)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585291161 MBAVKVFZSYHBLU-ZACQAIPSSA-N 338.452 -0.316 0 40 EBAB CC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(C)=O)C[C@H]2CN1CC(C)(C)C 2332242022 PMVVEGNXFVQBRT-KKUMJFAQSA-N 338.452 -0.042 0 40 EBAB COc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)cc1 4279283 NGFZIIDJPOHHOD-AHDPXTMNSA-N 327.333 -0.982 0 40 EBAB CC(C)NC(=O)NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O 4360999 HVJTYPLRZQSVME-UHFFFAOYSA-N 328.325 -0.906 0 40 EBAB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(C(=O)[C@H]2CCCO2)CC1 12987859 BVKUEERNHBDAGH-VXGBXAGGSA-N 349.439 -0.096 0 40 EBAB CNC(=O)NC(=O)[C@H](c1ccccc1)N(C)CC(=O)NCCOC 21672785 CZETWEKOYJHOQP-AWEZNQCLSA-N 336.392 -0.122 0 40 EBAB COCCCCNC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 47020090 PILMVEQFIXJDHN-VXGBXAGGSA-N 332.422 -0.435 0 40 EBAB C[C@@H]1CN(C[C@H](O)Cn2cccn2)CCN1c1ccc2nncn2n1 69490848 DQCNRCLJVJLWLJ-KGLIPLIRSA-N 342.407 -0.108 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)c2cn3cccnc3n2)CC1 72269673 IVSZSPYJRGKUHF-CYBMUJFWSA-N 333.392 -0.116 0 40 EBAB CN(C)C(=O)N1CCN(Cc2cnn(C)c2)C[C@]2(CNC(=O)C2)C1 97952717 KNYMOWBRKPJJGR-INIZCTEOSA-N 334.424 -0.274 0 40 EBAB O=c1c(NCc2ccncc2)c(NC[C@@H](O)CN2CCOCC2)c1=O 101698779 WMZUBDBXRJOIFX-CYBMUJFWSA-N 346.387 -0.605 0 40 EBAB C[C@@H]1CN([C@H](C)CNC(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 106511958 GVOJCZFDHSZCJE-FDYHWXHSSA-N 333.454 -0.030 0 40 EBAB CN(C)S(=O)(=O)N1CC2(CC[C@@H](CN3CCCC3=O)CO2)C1 247977057 WJNIRDWXVDRWLB-LBPRGKRZSA-N 331.438 -0.104 0 40 EBAB Cc1ccc(S(=O)(=O)N(C)c2c(N)n(C)c(=O)n(C)c2=O)cc1 1736870 BNQPSEJMNYXEMB-UHFFFAOYSA-N 338.389 -0.200 0 40 EBAB Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)[nH]1 4958262 TWQVVOSJPYDQDA-VCAJRUBLSA-N 331.379 -0.655 0 40 EBAB CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC2CCN(C)CC2)CC1 20466024 HPLOXQRGGRGMDB-VSZNYVQBSA-N 341.496 -0.109 0 40 EBAB biogenic,in-vitro Cn1ncc2c(=O)n(CC(=O)NCC(C)(C)N3CCOCC3)cnc21 30027832 WRKTWJXZVDLRHS-UHFFFAOYSA-N 348.407 -0.643 0 40 EBAB CCCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCOCC2)CC1 69454208 IIKIFGMSEFFNQK-CYBMUJFWSA-N 348.469 -0.904 0 40 EBAB CN(C)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1 95457222 WVKMPLXKYLDOIL-UHFFFAOYSA-N 339.377 -0.654 0 40 EBAB CCS(=O)(=O)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1 96197604 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-0.648 0 40 EBAB CC[C@H](O)CN1CCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CC1 71881023 STJVFJOOMYRZRM-QWHCGFSZSA-N 333.454 -0.675 0 40 EBAB COc1cc(/C=C/C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C=O)ccc1O 96341696 DIDHICFPPOWXNV-GEOZWBPWSA-N 326.301 -0.761 0 40 EBAB O=C(Cn1nc2ccccc2n1)N1CC[C@](O)(CN2CCOCC2)C1 257282045 OSCKYSBNUVFQNA-KRWDZBQOSA-N 345.403 -0.273 0 40 EBAB COc1nc(CNC(=O)Cn2cnc(C3CC3)cc2=O)nc(OC)n1 575606626 JUYFPTSXAGRWKW-UHFFFAOYSA-N 346.347 -0.361 0 40 EBAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(F)ccc1-n1cnnn1 12321673 QXBLDFGVBKEMQY-SECBINFHSA-N 325.325 -0.282 0 40 EBAB CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(Cl)cc1 12378546 UTBWZDLYARDESN-QMVSFRDZSA-N 331.752 -0.338 0 40 EBAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC(C(N)=O)C(N)=O 24927848 CDXAOWCFRJCLTM-UHFFFAOYSA-N 343.343 -0.873 0 40 EBAB CN1CCc2ncnc(N3CCC[C@H](NS(C)(=O)=O)C3)c2C1 65475884 LDXYBAHASHVZKB-NSHDSACASA-N 325.438 -0.018 0 40 EBAB CNC(=O)COc1ccc(S(=O)(=O)NCC(=O)NC(C)C)cc1 226687229 BQPVLIAKGKDJQL-UHFFFAOYSA-N 343.405 -0.386 0 40 EBAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1Cl 245229754 FFJVPDWMJKIMHU-QKGCVVFFSA-N 345.779 -0.200 0 40 EBAB CN(C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1)C(=O)c1cc[nH]n1 257306145 STCRILRVELISOG-MRXNPFEDSA-N 345.407 -0.021 0 40 EBAB Cn1cnc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CN3CCOCC3)C2)n1 1565542247 FTMQLDJBFHMHBF-MCIONIFRSA-N 335.408 -0.376 0 40 EBAB Cn1cnc(C(=O)N2C[C@H]3OCC[C@H]3[C@H](C(=O)N3CCOCC3)C2)n1 1565544571 MDDZHWYQKWOURK-YNEHKIRRSA-N 349.391 -0.849 0 40 EBAB O=C(O)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 13029804 OJUPWFCNYPGGNT-JTQLQIEISA-N 333.387 -0.051 0 40 EBAB O=S1(=O)C[C@@H](O)[C@@H](N(CCO)C(=S)Nc2ccccc2)C1 13865183 AAEKMTGQUDBXAI-NWDGAFQWSA-N 330.431 -0.164 0 40 EBAB Cc1cccn2c(=O)c(C(=O)NCCN3CCOCC3)c(O)nc12 17143769 ZQOBPFZJCUSCBT-UHFFFAOYSA-N 332.360 -0.229 0 40 EBAB CC(C)c1nc2n(n1)C[C@@H](NCc1cc(=O)n(C)c(=O)n1C)CC2 70010555 ZANWTZIKMRCONY-NSHDSACASA-N 332.408 -0.097 0 40 EBAB COCCNC(=O)CCC(=O)Nc1ccc2c(n1)n(C)c(=O)n2C 84311231 OKZBOZCFMZJZFR-UHFFFAOYSA-N 335.364 -0.247 0 40 EBAB NC(=O)[C@@H]1COCCN1CC(=O)Nc1cccc(N2CCCC2=O)c1 95455760 CGEUSYJTUWVAEP-AWEZNQCLSA-N 346.387 -0.062 0 40 EBAB COCCN[C@@H]1[C@@H](O)[C@H](NCc2ccc(OC)cc2)[C@H]2CO[C@@H]1O2 96533296 TZDKMQLHLBEKAY-OVYGPGRDSA-N 338.404 -0.126 0 40 EBAB biogenic,in-vitro CCOC(=O)[C@H](CN1CCCCC1)c1nnc(S)n(N)c1=O 255189414 PSNFSKUCXISREE-SECBINFHSA-N 327.410 -0.227 0 40 EBAB CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1C(=O)Cn1cncn1 257268625 MMMVBIAMLJJCBP-HNNXBMFYSA-N 329.364 -0.326 0 40 EBAB C[C@H]1CN(CC(C)(C)O)CCN1C(=O)CCn1ncn(C)c1=O 560412689 ZNSVRABBCZGLJX-LBPRGKRZSA-N 325.413 -0.725 0 40 EBAB CNC(=O)[C@H]1COC2(CN(C(=O)C3(F)CC3)C2)CN1CC1CC1 575405289 RFYGDVFIGCCMLM-GFCCVEGCSA-N 325.384 -0.074 0 40 EBAB C[C@H]1CCN(C(=O)NCCCN2C(=O)CNC2=O)C[C@@H]1C(=O)O 581009987 QWIQWPHGOYJYDQ-UWVGGRQHSA-N 326.353 -0.320 0 40 EBAB CC(C)c1cccc(N2C[C@@H](C(=O)NC(C(N)=O)C(N)=O)CC2=O)c1 12927765 SFHZOVZZKYISBT-NSHDSACASA-N 346.387 -0.382 0 40 EBAB Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1 13522515 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334.284 -0.836 0 40 EBAB O=C(O)c1cc(S(=O)(=O)NCCCO)ccc1NCCCO 217593469 RQZFLPDPIRWZCV-UHFFFAOYSA-N 332.378 -0.160 0 40 EBAB Cc1cc(N)cc([C@@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)n1 257203247 APFADGCQMYFKCJ-AWEZNQCLSA-N 342.421 -0.077 0 40 EBAB COCC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)C[C@@]1(C)CO 257228092 FSGGSHOBCJJLBF-ZDUSSCGKSA-N 334.438 -0.342 0 40 EBAB COc1cncc(C(=O)NC2CCN([C@@H]3CCN(C)C3=O)CC2)n1 517734227 GYNQCWZZIQGABD-CYBMUJFWSA-N 333.392 -0.090 0 40 EBAB CN(C)C/C=C/C(=O)N(C)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 585289078 FHKRBFWNDAYERE-XQCNYHOHSA-N 338.452 -0.724 0 40 EBAB Cc1ncnc(N2CCN(C(=O)c3cnc(O)n(C)c3=O)CC2)c1F 1776009346 FKVTUMXFRYLKLG-UHFFFAOYSA-N 348.338 -0.314 0 40 EBAB CC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O 104969 JUCKHVVDXVHNTR-HTOAHKCRSA-N 331.752 -0.338 0 40 EBAB Cc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1CCCO 5251965 BLYFNDWOCUPRMI-UHFFFAOYSA-N 335.364 -0.777 0 40 EBAB CCNC(=O)CNC(=O)CN1C[C@@H](C(=O)NC)Oc2ccccc21 7255403 RCJYLTRGBHOFGC-ZDUSSCGKSA-N 334.376 -0.748 0 40 EBAB C[C@@H](Sc1nc(N)cc(N)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 11672870 PEPBFIWDBVEKLW-HTQZYQBOSA-N 345.450 -0.233 0 40 EBAB COC(=O)[C@@]1(CO)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21 19236981 CTIZJSDPBRDGQZ-ZHRONYKTSA-N 332.356 -0.226 0 40 EBAB CC1CCN(CCNC(=O)Cn2cnc3c(cnn3C)c2=O)CC1 40534673 LBCZLEJRIMYYAN-UHFFFAOYSA-N 332.408 -0.022 0 40 EBAB NC(=O)C(NC(=O)COc1ccc(F)cc1Br)C(N)=O 42788226 BCOGMOKQPQYZPW-UHFFFAOYSA-N 348.128 -0.578 0 40 EBAB COC(=O)CNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21 85879995 NWMFOCXWALWVFO-ZDUSSCGKSA-N 345.355 -0.073 0 40 EBAB biogenic CNC[C@@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 95972661 ALHZIWCBGBLNKK-VIFPVBQESA-N 338.389 -0.411 0 40 EBAB CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1 96108018 ZAPIPCUYWUAJPO-ZYHUDNBSSA-N 326.378 -0.791 0 40 EBAB Cc1nn(C)cc1C(=O)N1CC[C@H](O)[C@@H](N2CCN(C)CC2)CC1 257256868 KNFXLBRXRUQJSO-HOTGVXAUSA-N 335.452 -0.059 0 40 EBAB Cn1ccc(C(=O)N2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)n1 257318454 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CS(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCOCC2)C1 20687582 UHDJRHMVTFOLAK-ZDUSSCGKSA-N 333.454 -0.504 0 40 EBAB COc1ccc(N[C@H](C)C(=O)NC(N)=O)cc1S(=O)(=O)N(C)C 28853235 OEUZVPQBSWXTNH-MRVPVSSYSA-N 344.393 -0.059 0 40 EBAB CCCCn1nc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)ccc1=O 40485355 IQDGGIGJMJGQNL-UHFFFAOYSA-N 347.375 -0.142 0 40 EBAB CCCCn1nc(C(=O)NC2CCN(CC(N)=O)CC2)ccc1=O 43121503 ZRKFKXNUUPNMRV-UHFFFAOYSA-N 335.408 -0.277 0 40 EBAB Cn1cc(S(=O)(=O)N2CCOc3ccccc32)c(=O)n(C)c1=O 48331390 WFGATCKKFCDTEY-UHFFFAOYSA-N 337.357 -0.328 0 40 EBAB CCn1c(CC2CCN(C(=O)[C@H]3COCCO3)CC2)nn(C)c1=O 67880236 GRUYZVSWJYIJPL-CYBMUJFWSA-N 338.408 -0.202 0 40 EBAB Cc1cc(C)n(CC(=O)N(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)n1 257235620 GYQNBBOBPAVRPW-CKEIUWERSA-N 349.435 -0.718 0 40 EBAB Cn1cncc1CN1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 257244059 IJRLCTFEQYOPKI-KBPBESRZSA-N 328.438 -0.219 0 40 EBAB CCN(Cc1ccncc1)[C@@H]1CN(C(=O)CCn2cnnn2)C[C@H]1O 257262727 LMOYVQJSCZNUQQ-HUUCEWRRSA-N 345.407 -0.448 0 40 EBAB CC(C)NS(=O)(=O)N1CCN(C(=O)Nc2cnn(C)c2)CC1 283678603 FPULDZLIHDEGSN-UHFFFAOYSA-N 330.414 -0.188 0 40 EBAB COCCNC(=O)[C@@H]1COC2(CN(C(=O)CC(C)C)C2)CN1C 575406285 WMVZNVLLQJKEAO-ZDUSSCGKSA-N 327.425 -0.293 0 40 EBAB CC1(C)O[C@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]3[C@H]2O1 13612334 KJADKKWYZYXHBB-APOZVJGGSA-N 339.366 -0.395 0 40 EBAB COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)c(OC)c1)NN2C 19169229 PCAODRUFLWIPGF-RDBSUJKOSA-N 335.360 -0.108 0 40 EBAB CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H]1n1cc(F)c(N)nc1=O 33358761 NWJBWNIUGNXJGO-DQSQYAINSA-N 329.284 -0.255 0 40 EBAB biogenic COC(=O)C1=C(C(=O)OC)[C@H]2O[C@H]1[C@@H]1[C@H]3O[C@@H]([C@@H]4[C@@H]5C=C[C@H](O5)[C@H]34)[C@H]21 104044099 XKIWFEWELBWSBD-YWQBXZAESA-N 346.335 -0.007 0 40 EBAB CC(=O)N1CCN([C@@H]2CN(C[C@H](O)Cn3cccn3)C[C@@H]2C)CC1 107058181 QSWUARZHOMUMKG-BHYGNILZSA-N 335.452 -0.272 0 40 EBAB CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(C(=O)c3cnccn3)CC[C@H]21 107201881 XYNSSBSOBINZGB-WZRBSPASSA-N 340.405 -0.497 0 40 EBAB 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331.376 -0.477 0 40 EBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)c3cccnc3)[C@H]2O)CC1 257225106 FEVKHBARVCGBTJ-BZUAXINKSA-N 332.404 -0.133 0 40 EBAB CCOc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)cc1 4707822 UZTLXUVAPYOVFJ-QMHWVQJVSA-N 340.376 -0.559 0 40 EBAB COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@H]12 4893448 JGWQYRVRRNMSLB-VHSXEESVSA-N 331.284 -0.537 0 40 EBAB COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCOCC2)nn1 8298079 LNBSKKFTXYRUKH-IMJJTQAJSA-N 349.435 -0.006 0 40 EBAB biogenic,in-vitro CCCn1c(C(=O)NCCCCO)cc2c(=O)n(C)c(=O)n(C)c21 11845321 PODOZCXOOAIETI-UHFFFAOYSA-N 336.392 -0.049 0 40 EBAB O=C(N[C@@H]1CCCN(c2ncccn2)C1)N[C@@H]1CCS(=O)(=O)C1 42872081 IQOABGPGKIWEHQ-VXGBXAGGSA-N 339.421 -0.068 0 40 EBAB CN(CC(=O)N[C@H]1CCCN(c2ncccn2)C1)S(C)(=O)=O 46425322 AZEXVWJUDOWBBW-NSHDSACASA-N 327.410 -0.547 0 40 EBAB C[C@@H]1CN(C[C@H](O)CN2CCOCC2)CCN1Cc1nccn1C 71876899 VZQLFCRXQXLIJJ-HZPDHXFCSA-N 337.468 -0.381 0 40 EBAB CCS(=O)(=O)N1CC[C@@]2(CN(c3cnn(C)c3)C(=O)CN2C)C1 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CN1CCN(C2=N[C@@]3(N=C(N)N2)C(=O)N(C)c2ccccc23)CC1 19330875 OPMOVIMJCINRAP-MRXNPFEDSA-N 327.392 -0.663 0 40 EBAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1 32914934 HSLZMGINAVSWHY-GHMZBOCLSA-N 343.405 -0.456 0 40 EBAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)NC(C(N)=O)C(N)=O 45063539 MPYBJXRUJTWITG-UHFFFAOYSA-N 347.350 -0.374 0 40 EBAB O=C(N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O)C1CCCC1 67896087 AUNUIXVURWGNJE-VIFPVBQESA-N 329.740 -0.050 0 40 EBAB biogenic,in-vitro N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)[C@H](Cc2cn3cccc3cn2)C1 257286817 PNEBYCQPMRFEGC-UGFHNGPFSA-N 346.387 -0.112 0 40 EBAB CC(=O)N1CCN(C(=O)c2snnc2C)C[C@H]1C(=O)N(C)C 257288177 PTFNYDSYXKEOJE-JTQLQIEISA-N 325.394 -0.392 0 40 EBAB CNC(=O)[C@@H]1COC2(CN(C(=O)c3n[nH]c4c3CCC4)C2)CN1C 575406358 XEMZTBJBKBKLBU-LBPRGKRZSA-N 333.392 -0.830 0 40 EBAB O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1cnc(O)nc1O 1888860442 GVMYOOZYTJPTFL-UHFFFAOYSA-N 345.237 -0.107 0 40 EBAB O=C(O)CN1C(=O)S[C@@H]([C@@H]2SC(=O)N(CC(=O)O)C2=O)C1=O 15057122 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Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257298926 RNXCLOZMUJOJGR-CKEIUWERSA-N 349.435 -0.601 0 40 EBAB CC(=O)OC[C@@H]1O[C@@H]2OC(C)=N[C@@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O 35645356 WZFQZRLQMXZMJA-ZSLBOAEBSA-N 329.305 -0.045 0 40 EBAB in-vitro COC(=O)C1=NN[C@H]2C(=O)N(c3cc(C(C)=O)ccc3OC)C(=O)[C@@H]12 100568141 FLIQIBZLDYQWRX-VXGBXAGGSA-N 345.311 -0.112 0 40 EBAB COc1cc(CCC(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)on1 257201950 AJTUBVMTNANSNV-XJKCOSOUSA-N 339.392 -0.044 0 40 EBAB Cc1nc(CN2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cs1 257298652 RMTRMTZFXLJBEI-JTQLQIEISA-N 332.451 -0.370 0 40 EBAB C[C@@]12CCN(C(=O)CN3CCN(CCO)CC3)[C@@H]1CC[C@@H](O)C2 257316455 VFQQWSAXRYDGRW-INMHGKMJSA-N 325.453 -0.252 0 40 EBAB O=C(O)[C@H]1CC(=O)N(CCNS(=O)(=O)CC2CCOCC2)C1 548225609 XAFTYWXOWCOROL-NSHDSACASA-N 334.394 -0.735 0 40 EBAB COC(CNC(=O)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1)OC 1889160461 QIYBAHIREMMERV-SNVBAGLBSA-N 345.396 -0.153 0 40 EBAB C[C@H]1CN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 11500513 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BCJADHDQEGJTLE-SECBINFHSA-N 344.345 -0.545 0 40 EBAB C[C@@H]1CCCCN1C(=O)CN1CCN(CCC(=O)NC(N)=O)CC1 65605110 XQVLGHUNBVCACS-CYBMUJFWSA-N 339.440 -0.410 0 40 EBAB CCCCOC(=O)[C@@H]1C(=O)CCc2nc3c(c(=O)n(C)c(=O)n3C)n21 95469557 IZWPDPHFOICBTP-NSHDSACASA-N 348.359 -0.167 0 40 EBAB CC(=O)NCC(=O)N1CCOC[C@@]2(CC[C@@H](Cn3cccn3)O2)C1 96160438 JWAXETYCLDBKGH-GOEBONIOSA-N 336.392 -0.204 0 40 EBAB O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(/C=C(\O)c2ccccc2)n1 104200574 OVRHBNKPKMEANW-HOJSTQLKSA-N 346.339 -0.089 0 40 EBAB Cc1cc(C(=O)N2Cc3ccnn3[C@H](CNS(C)(=O)=O)C2)no1 253479190 PDZABMDTCHPVJA-LLVKDONJSA-N 339.377 -0.074 0 40 EBAB CCS(=O)(=O)CC(=O)N1CC[C@@H](Nc2ccc3nccn3n2)C1 576385810 INJKZILDBPYRDA-LLVKDONJSA-N 337.405 0.177 0 40 EBAB CN(C)C(=O)N1CC(=O)NC[C@]12CCN(C(=O)C1(F)CCC1)C2 585101557 KSPOESSWKGLNST-AWEZNQCLSA-N 326.372 -0.037 0 40 EBAB Cc1ccccc1CC(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288029 NJOUKFODPSEZKH-NUJGCVRESA-N 334.416 -0.198 0 40 EBAB CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)Cn2ccccc2=O)C1 2055772232 KUAVSTNDUIFTAT-KRWDZBQOSA-N 343.387 -0.191 0 40 EBAB O=c1[nH]c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2o1 19936460 RGKWOAOCUWTCBU-UHFFFAOYSA-N 327.362 -0.268 0 40 EBAB Cc1nnc2n1CCN(CC(=O)N1CCN(c3ncccn3)CC1)C2 69484994 TVCXZFKNBSKYRX-UHFFFAOYSA-N 342.407 -0.459 0 40 EBAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(CCO)CC1 75572133 TWPINFSAENLJKZ-UHFFFAOYSA-N 338.433 -0.051 0 40 EBAB CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)N(C)C)C2 96050472 ZXICXSALHKWCSJ-MRXNPFEDSA-N 348.407 -0.259 0 40 EBAB Cc1oncc1C(=O)NC[C@]12COC[C@H]1CN(S(C)(=O)=O)C2 96108487 DZOHVIKXWRKZLS-MFKMUULPSA-N 329.378 -0.379 0 40 EBAB CS(=O)(=O)N1CCOC[C@]2(CN(C(=O)C3CC=CC3)CCO2)C1 96229512 LSQKGLRZHYPPSF-HNNXBMFYSA-N 344.433 -0.158 0 40 EBAB O=C(O)c1ccc(N2CCOCC2)c(S(=O)(=O)NCCO)c1 217459315 VQOAVSMZARBXBP-UHFFFAOYSA-N 330.362 -0.508 0 40 EBAB COCC(=O)N[C@@H]1CN(Cc2ccc(S(C)(=O)=O)cc2)C[C@H]1O 257218718 DEFDCKFYINWBDG-ZIAGYGMSSA-N 342.417 -0.602 0 40 EBAB CCO[C@@H]1C[C@](NC(=O)c2cnc(O)n(C)c2=O)(C(=O)O)C1(C)C 262829545 RFSABQLNGHIIKC-PSLIRLAXSA-N 339.348 -0.126 0 40 EBAB CCOC(=O)C[C@H](CO)NC(=O)c1ccc(S(=O)(=O)NC)nc1 514667358 ACJZWRJACWONFR-SNVBAGLBSA-N 345.377 -0.966 0 40 EBAB CNC(=O)[C@H]1CN(Cc2cccc(C)n2)CCN(S(C)(=O)=O)C1 607853253 DRIZJCYTOKLSEU-ZDUSSCGKSA-N 340.449 -0.171 0 40 EBAB Cn1c(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc(=O)n(C)c1=O 13654142 HIJNVVOOVLBMBT-UHFFFAOYSA-N 340.339 -0.145 0 40 EBAB CC(C)COCCCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 15364542 OHBYDXQIXRZOLZ-UHFFFAOYSA-N 333.410 -0.575 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)NCCCOC[C@H]2CCCO2)CC1 44967172 JOWOQWJBMWIMLT-CYBMUJFWSA-N 349.453 -0.141 0 40 EBAB COCCNC(=O)CCNC(=O)NCC(=O)NC1CCCCC1 58216605 MZCPDPILSZXBAX-UHFFFAOYSA-N 328.413 -0.113 0 40 EBAB CC[C@H]1CN(CC(=O)N2CCN(C(C)=O)CC2)CCN1C[C@@H](C)O 71864668 NLRWMKPORDOZHX-ZBFHGGJFSA-N 340.468 -0.546 0 40 EBAB Cc1nnc2ccc(N3CCN(C[C@H](O)Cn4cccn4)CC3)nn12 71877496 ICYLSSAXVNHLTD-AWEZNQCLSA-N 342.407 -0.188 0 40 EBAB Cn1ncc2c(=O)n(CC(=O)N3CCC[C@@H](n4cncn4)C3)cnc21 72272171 USSAXSAUXWYAAA-LLVKDONJSA-N 342.363 -0.415 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N2CCN(C[C@H](C)O)CC2)n(C)c1 75602855 DBPXMIMXWSWYQD-NSHDSACASA-N 344.437 -0.928 0 40 EBAB CC(C)N1C[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H](C)C1 107059285 RRHDKXDCTQNOFC-GHMZBOCLSA-N 344.437 -0.909 0 40 EBAB CC(=O)N1CCC(O)(CN2CCN(C)C[C@@H](C(=O)N(C)C)C2)CC1 585263384 XXMFYZNUVQHBHL-OAHLLOKOSA-N 340.468 -0.688 0 40 EBAB CN(C)C[C@]1(O)CCN(C(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)C1 1548746436 JRPXFOXOGDNSCM-SMDDNHRTSA-N 335.470 -0.525 0 40 EBAB CN(C)Cc1nnnn1-c1cccc(-n2nnnc2CN(C)C)c1 4491709 QIZHMVVUOHXACW-UHFFFAOYSA-N 328.384 -0.239 0 40 EBAB Cn1c(N)c(C(=O)CNC(=O)NCc2ccccc2)c(=O)n(C)c1=O 58175651 VIZPFRGMAXXKAV-UHFFFAOYSA-N 345.359 -0.652 0 40 EBAB CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21 96185655 KKAWDVZSTSWADE-AGIUHOORSA-N 327.410 -0.451 0 40 EBAB CC(=O)N1CCN(C[C@@H]2OC[C@H](NC(=O)NC3CCC3)[C@H]2O)CC1 514288390 CDNCYZHZEUKUSI-SOUVJXGZSA-N 340.424 -0.870 0 40 EBAB biogenic,in-vitro Cc1cc(NC(=O)CN2CC(=O)NC2=O)n(C2CCN(C)CC2)n1 531190253 ATMJDTXGBFIQFU-UHFFFAOYSA-N 334.380 -0.051 0 40 EBAB O=C(Cn1nnnc1-c1ccsc1)N1CCN2C(=O)NC[C@@H]2C1 574693071 JMZZSEJVWGCLAH-SNVBAGLBSA-N 333.377 -0.362 0 40 EBAB Cc1nnc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)n1C 585114938 FYKPTHJRAMBUEQ-UHFFFAOYSA-N 328.442 -0.024 0 40 EBAB CCOC(=O)N1CCC(O)(CN2CCO[C@@](C)(C(N)=O)C2)CC1 585284062 RBFXYACAQBODBB-CQSZACIVSA-N 329.397 -0.454 0 40 EBAB CN1C[C@]2(COCC1=O)CN(C(=O)C1CC(O)C1)C[C@H]2N(C)C 1565546879 GDDUKBKOOMOQHA-UXTNIJRTSA-N 325.409 -0.995 0 40 EBAB CCN1C(=O)[C@H]2CN(C(=O)c3cnon3)CCN2C12CCOCC2 1772595268 IEMXGLDSEFYZJC-GFCCVEGCSA-N 335.364 -0.435 0 40 EBAB Cn1nnnc1-c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 14518405 KIOHCDJBNLZFNG-UHFFFAOYSA-N 327.304 -0.634 0 40 EBAB COC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 14676114 PIBDKCBGIZJNPZ-UHFFFAOYSA-N 326.330 -0.169 0 40 EBAB CC(C)NC(=O)CN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 16441553 SLWFXFYIMFBUMY-LBPRGKRZSA-N 331.438 -0.910 0 40 EBAB CC1(C)C(=O)N(CN2CCOCC2)C(=O)N1CN1CCOCC1 28166380 VSIGANJNUMFFSU-UHFFFAOYSA-N 326.397 -0.391 0 40 EBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN[C@@H](C)Cn2cc(C)cn2)C1=O 69808097 XQLYIUHWEMTSKE-XHDPSFHLSA-N 336.396 -0.079 0 40 EBAB CC(=O)N1CCN([C@H]2CN(CCCS(N)(=O)=O)C[C@H]2C)CC1 78896079 WOYFGSPKFKUYNP-OCCSQVGLSA-N 332.470 -0.851 0 40 EBAB CCNC(=O)CNC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1 95349082 WCMYUGDWJANMNF-LBPRGKRZSA-N 335.339 -0.502 0 40 EBAB O=C(N[C@@H]1CCc2nccn2C1)C1=CC=CN2CCS(=O)(=O)N=C12 97197727 VQMWIGJBQFYLAK-LLVKDONJSA-N 347.400 -0.188 0 40 EBAB O=C(Cn1ncccc1=O)NCCn1cnc2ccsc2c1=O 225775505 IDXPKLBOXXDJKH-UHFFFAOYSA-N 331.357 -0.169 0 40 EBAB CNC(=O)[C@@H]1CN(c2cc(C)ncn2)CCN(S(C)(=O)=O)C1 257331618 XTOUVYPJAOAKOE-LLVKDONJSA-N 327.410 -0.771 0 40 EBAB CS(=O)(=O)NCC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1 585273648 XGACDWDAPPZLQE-AWEZNQCLSA-N 346.380 -0.283 0 40 EBAB C[C@H](CNC(=O)Cn1cncn1)NC(=O)c1ccc2nn[nH]c2c1 1579990655 RLQUBGRJASEHJX-SECBINFHSA-N 328.336 -0.516 0 40 EBAB O=C(Nn1cnnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3234367 UZSOGIWCENZEHB-UHFFFAOYSA-N 337.361 -0.317 0 40 EBAB CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 4337458 XZKLVNBJGQXZPC-LBPRGKRZSA-N 341.389 -0.796 0 40 EBAB Cn1cnn(CN2CCN(S(=O)(=O)N3CCCC3)CC2)c1=S 12553835 OKDKUGNVBDQQFF-UHFFFAOYSA-N 346.482 -0.133 0 40 EBAB COCCNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)OC)cc1 12805658 ZGDIYODYRXLXCA-UHFFFAOYSA-N 344.389 -0.144 0 40 EBAB CCOC(=O)[C@]1(CO)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 19529619 OALIPXYYNPHKMS-SFDCBXKLSA-N 348.355 -0.438 0 40 EBAB C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cnc(N2CCOCC2)nc1 19576028 QRASVOAJWGNSAA-NUEKZKHPSA-N 333.436 -0.048 0 40 EBAB Cn1ncc2c(=O)[nH]c(CN3CCCN(S(C)(=O)=O)CC3)nc21 52827203 PRFSQSJNLCLKLM-UHFFFAOYSA-N 340.409 -0.876 0 40 EBAB COC[C@@H](O)CN(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 65440653 QTBURXPPPLFHEC-LBPRGKRZSA-N 345.421 -0.475 0 40 EBAB CC[C@@H]1CN(C(=O)CNS(=O)(=O)c2cn(C)c(C)n2)CCO1 69417692 RQFIIXVAYJMNNJ-LLVKDONJSA-N 330.410 -0.356 0 40 EBAB C[C@H]1CO[C@@H](CO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 89941309 IPPTXEWEKUQTRU-CMPLNLGQSA-N 340.401 -0.257 0 40 EBAB Cc1ocnc1C(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 257254681 KEFCVTQDHFEYID-FZMZJTMJSA-N 343.405 -0.016 0 40 EBAB O=C(O)[C@@H]1COCCN1C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 521363657 JCOOYVKCJGJSQC-AAEUAGOBSA-N 333.344 -0.258 0 40 EBAB CC(=O)N1CCN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)CC1 32645057 DCPGWSVSUOHGAX-UHFFFAOYSA-N 329.360 -0.373 0 40 EBAB CC(C)C[C@@H](NS(C)(=O)=O)C(=O)NCc1nnc2n1CCC2 44934207 XPXSPVXMZOQTFQ-SNVBAGLBSA-N 329.426 -0.196 0 40 EBAB O=C(CN1CCC[C@@H]1Cn1cccn1)N[C@@H]1CCS(=O)(=O)C1 71875410 MSTITXBNAXFQIB-CHWSQXEVSA-N 326.422 -0.349 0 40 EBAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)NCCCn2ccnc2)C1 89486600 IXBZNCZMGPQCTE-GFCCVEGCSA-N 329.426 -0.004 0 40 EBAB C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCn2ccnc2C1 97201411 RGRKGSRTZFXLRA-RYUDHWBXSA-N 326.422 -0.267 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)CN2CCn3ccnc3C2)cc1 97201598 BFVNLTAPOFSXFZ-UHFFFAOYSA-N 349.416 -0.338 0 40 EBAB CN1CCN(C(=O)CCn2nnc3ccccc32)C[C@@H](C(N)=O)C1 257239590 HPZYWUVFFZQKSA-LBPRGKRZSA-N 330.392 -0.303 0 40 EBAB CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)C[C@@H](C(N)=O)C1 257316559 VGBXBJAAPZOFQM-NSHDSACASA-N 343.380 -0.220 0 40 EBAB NCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 575421550 JABXMQDHNCSKBL-NSHDSACASA-N 336.410 -0.038 0 40 EBAB O=C(NC1CCC1)[C@H]1CN(C(=O)C2CC(O)C2)Cc2ncnn2C1 1614948010 QSUFKDORBUFYFS-AKJDGMEZSA-N 333.392 -0.324 0 40 EBAB O=c1[nH]c(=O)n([C@@H]2CC[C@H](CO)O2)cc1I 39873 OBGFSDPYSQAECJ-VDTYLAMSSA-N 338.101 -0.189 0 40 EBAB CC(C)OC[C@@H](O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 368011 WSMYUTDNLKGZMU-VIFPVBQESA-N 325.369 -0.725 0 40 EBAB CCNC(=O)NC(=O)COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 3426073 IXGYEAFNPJMBRN-SDBXPKJASA-N 329.378 -0.171 0 40 EBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCN(C)C(=O)C2)CC1 71881966 IOTDVGGXCIOETQ-KBPBESRZSA-N 327.425 -0.604 0 40 EBAB CCOC(=O)N[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254395930 FXPXBFJYJVTQTR-UMSGYPCISA-N 347.320 -0.116 0 40 EBAB Cc1cccc(N2CC[C@@](O)(CNC(=O)c3cnccn3)[C@H](O)C2)n1 257201577 AIEYBHOEAQICIM-RHSMWYFYSA-N 343.387 -0.088 0 40 EBAB CS(=O)(=O)N[C@@H]1CN(Cc2ccccc2OCC(=O)O)C[C@H]1O 257268879 MNQKNEAGTGXYJJ-VXGBXAGGSA-N 344.389 -0.756 0 40 EBAB CN(Cc1nc(-c2cccnc2)no1)C(=O)CNC(=O)[C@H]1CCCN1 567107463 BAZGJYCSTKOKEQ-GFCCVEGCSA-N 344.375 -0.042 0 40 EBAB COCCNC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1 1549161623 NMJCEKVHBYIBGO-YNEHKIRRSA-N 325.369 -0.771 0 40 EBAB Cn1nc(-c2ccc3c(c2)OCO3)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 1563354 NMUZICGNWZUGMK-UHFFFAOYSA-N 329.272 -0.992 0 40 EBAB CC[C@H](C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 1890104 DYTMGBXTNHPPNK-IUCAKERBSA-N 338.368 -0.408 0 40 EBAB in-vitro CCC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 15113272 ZLJVCXLTFBUWGK-DGXTUMSLSA-N 342.344 -0.533 0 40 EBAB Cc1nc(C)c(CC(=O)N2CCC[C@H](N3CCNC3=O)C2)c(=O)[nH]1 71841686 LIMGZFJUKNXYLL-LBPRGKRZSA-N 333.392 -0.055 0 40 EBAB O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H]1CCS(=O)(=O)C1 79476069 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O=C(O)[C@@H](CNS(=O)(=O)N1CCOCC1)Oc1ccc(F)cc1 547891577 OJOAYXICYAGCPG-GFCCVEGCSA-N 348.352 -0.176 0 40 EBAB COc1ccc(S(=O)(=O)N(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575425548 GHLGZGKOGFRXRL-NWDGAFQWSA-N 335.403 -0.526 0 40 EBAB Cn1cccc(C(=O)N2C[C@H]3ON=C(C(=O)NC4CC4)[C@H]3C2)c1=O 1565552001 NDZAAJPKKNFQGR-NWDGAFQWSA-N 330.344 -0.509 0 40 EBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]21 2055750706 RGZCMPHZWXFTBU-ZIAGYGMSSA-N 348.403 -0.526 0 40 EBAB COC(=O)[C@H]1CN(S(C)(=O)=O)CCN1C(=O)c1cccnc1 4270807 IDKZXQLUACGXRP-LLVKDONJSA-N 327.362 -0.659 0 40 EBAB biogenic,in-vitro O=S1(=O)N=CNc2ccc(S(=O)(=O)N3CCOCC3)cc21 20560432 RWCYSVMNZBQXFS-UHFFFAOYSA-N 331.375 -0.150 0 40 EBAB CC(=O)N1CCN(C(=O)CN2CCC(N3CCNC3=O)CC2)CC1 52215674 YTJSQZYZKXDASY-UHFFFAOYSA-N 337.424 -0.833 0 40 EBAB NS(=O)(=O)NC[C@@H]1CCCN(CC(=O)NC2CCCCC2)C1 69537708 LOASBGFJQGCCFB-LBPRGKRZSA-N 332.470 -0.060 0 40 EBAB OCCn1cc(CN2CCN(C[C@H](O)Cn3cccn3)CC2)cn1 71877589 GZSWXMJQBZWTAW-INIZCTEOSA-N 334.424 -0.749 0 40 EBAB 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CCC[C@H](C(=O)N[C@H](C(=O)OC)c1cccnc1)S(N)(=O)=O 596998099 KMJLDNZWVNGTFD-MNOVXSKESA-N 329.378 -0.131 0 40 EBAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(C)on1 5938223 SPYNNXZIKDNMDN-JTQLQIEISA-N 329.378 -0.252 0 40 EBAB COc1ccc(OC)c(-n2nnnc2SCC(=O)NC(N)=O)c1 58298360 UZQRYSISLPJJHK-UHFFFAOYSA-N 338.349 -0.034 0 40 EBAB CCOC(=O)CC(=O)CSCC(=O)N1CCC[C@H](C(N)=O)C1 75093657 SNJXSQMSVWUWIA-JTQLQIEISA-N 330.406 -0.034 0 40 EBAB CC(=O)N1CCCN([C@H]2CN(CCNS(C)(=O)=O)C[C@@H]2C)CC1 89937252 FAIUTKCCIQGNHB-ZFWWWQNUSA-N 346.497 -0.590 0 40 EBAB COCCN1C[C@@H]2[C@H](C1)c1nc(N(C)C)ncc1CS2(=O)=O 96251912 XGAWMFJBHWFDNT-NWDGAFQWSA-N 326.422 -0.115 0 40 EBAB Cc1cc(O)nc(=O)n1[C@@H]1CN(C(=O)c2cccc(CN)c2)C[C@H]1O 257232816 GMOFLNZCJPBUOC-ZIAGYGMSSA-N 344.371 -0.226 0 40 EBAB O=C(NCc1cccc(CO)n1)C(F)(F)C(=O)N1CCOCC1 585137417 XXHQNIKTGJPZGW-UHFFFAOYSA-N 329.303 -0.316 0 40 EBAB O=C(c1c(F)cccc1F)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288296 UKYBMVDWMDYNSW-NFAWXSAZSA-N 342.342 -0.157 0 40 EBAB 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CS(=O)(=O)N1CC[C@@]2(CC(C(=O)NCc3cccnc3)=NO2)C1 96074535 UGUMWKVUPDKKCH-CQSZACIVSA-N 338.389 -0.122 0 40 EBAB CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C(=O)c1cncnc1 257299072 ROQRIORHLQZVFQ-SNVBAGLBSA-N 337.361 -0.183 0 40 EBAB O=C(/C=C/c1cccnc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586198 GSRMHGSZSQJMJV-DDGGKIRWSA-N 333.388 -0.640 0 40 EBAB CCN(c1ccccc1)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O 4339442 XISVMRURQSMJDH-UHFFFAOYSA-N 338.389 -0.119 0 40 EBAB COCC(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 40510754 JRYGNQMGWHTIKK-VXGBXAGGSA-N 335.426 -0.869 0 40 EBAB C[C@H](Cn1ccnc1)NC(=O)NC1CCN(S(C)(=O)=O)CC1 45406657 MSPQFDIDHALNKK-LLVKDONJSA-N 329.426 -0.005 0 40 EBAB Cn1ncc2c(=O)n(CC(=O)N[C@@H]3CCN4CCCC[C@H]34)cnc21 46998258 AGXUEQRUISBWJD-CHWSQXEVSA-N 330.392 -0.127 0 40 EBAB CC(C)NC(=O)N1CCC(C(=O)NCCNS(C)(=O)=O)CC1 47077657 VSPLREDMEYDHIQ-UHFFFAOYSA-N 334.442 -0.518 0 40 EBAB CN(C)CCNC(=O)c1cc2n(n1)CCCN(C(=O)[C@@H]1C=CCN1)C2 65405316 HTEZBNVGXGQRML-AWEZNQCLSA-N 346.435 -0.565 0 40 EBAB 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CCNC(=O)NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O 5874529 UYPVQJDTDPZDRP-UHFFFAOYSA-N 340.336 -0.760 0 40 EBAB NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccccc2=O)cc1 25386454 GPFBQPQNZPQUHB-UHFFFAOYSA-N 335.385 -0.145 0 40 EBAB CC(=O)N1CCC(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)CC1 43751880 BKDXZYZRBOPPRK-ZDUSSCGKSA-N 331.438 -0.072 0 40 EBAB Cn1cc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)c(=O)n(C)c1=O 2086884623 VOECWPDKWQRYLA-JTQLQIEISA-N 342.421 -0.865 0 40 EBAB CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)n1C 5760749 WKTMJYFFDAUTMI-AIKLKQDHSA-N 337.785 -0.994 0 40 EBAB NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 9227802 PMRLQPMEJCPDNR-LBPRGKRZSA-N 347.371 -0.238 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)CSc2nnc(N)s2)CC1 9949576 QTKOGFIIGZLELE-UHFFFAOYSA-N 337.452 -0.684 0 40 EBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN(c2ncccn2)CC1 44873870 PCBCFMPBPCHNSG-GFCCVEGCSA-N 339.421 -0.451 0 40 EBAB NC(=O)CN(C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C1CCCC1 65491436 KYHDFVAQFBOMRW-UHFFFAOYSA-N 344.371 -0.054 0 40 EBAB O=C1C[C@H](C(=O)N2CCSCC2)CN1CCN1CCOCC1 69142370 RMHQPBGSGDKUHG-ZDUSSCGKSA-N 327.450 -0.258 0 40 EBAB Cc1ccc(CC(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)cn1 95999281 DPQKVVFSIUBCNG-UHFFFAOYSA-N 339.417 -0.195 0 40 EBAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(N)=O 96373299 PQGFXSLVQNPIKG-UBHSHLNASA-N 332.404 -0.463 0 40 EBAB C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23 253634967 QVCMHGGNRFRMAD-DXUMZHCMSA-N 325.361 -0.393 0 40 EBAB endogenous,in-man CC(=O)NC[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)C[C@H]1O 257287160 POTLNIGJVUTPKV-ZIAGYGMSSA-N 346.380 -0.552 0 40 EBAB COc1nc(CNS(=O)(=O)N2CCCC2)nc(N2CCCC2)n1 575608544 VCJNATJDGPAJCA-UHFFFAOYSA-N 342.425 -0.089 0 40 EBAB CN(C)S(=O)(=O)N1CCC(CNC(=O)c2cn(C)nn2)CC1 575615182 GAYPJIKHINJTTF-UHFFFAOYSA-N 330.414 -0.937 0 40 EBAB COCCNC(=O)[C@@H]1CN(C(=O)c2csnn2)C[C@H]2OCC[C@H]21 1565544673 QHYSYCVEUJGNPV-HOSYDEDBSA-N 340.405 -0.222 0 40 EBAB Cn1ncc2c(N3CCO[C@@H](C(=O)N4CCOCC4)C3)ncnc21 1889125032 BHISMHIWBMKDQY-GFCCVEGCSA-N 332.364 -0.573 0 40 EBAB O=C(O)CNC(=O)CNC(=O)Cc1cc(=O)oc2cc(O)ccc12 2107849 LKGMMRUCWGWBJJ-UHFFFAOYSA-N 334.284 -0.642 0 40 EBAB biogenic Cn1nnnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2 9384860 VUDNPYPGMUBKCX-UHFFFAOYSA-N 338.393 -0.510 0 40 EBAB CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccc(C(N)=O)cc2)C1=O 12751751 MXHZLWZRGPSALU-LLVKDONJSA-N 339.373 -0.359 0 40 EBAB CN1N=C(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCC1=O 31718566 KSFBPSHBPXOKTM-UHFFFAOYSA-N 330.348 -0.436 0 40 EBAB Cc1ccc(-n2nc(C)c(C(=O)NC(C(N)=O)C(N)=O)n2)c(C)c1 42788854 OZSLLUJXYCOGLT-UHFFFAOYSA-N 330.348 -0.738 0 40 EBAB NC(=O)CN1CCC(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CC1 48275933 JUFUACTZRJYACW-GOEBONIOSA-N 332.404 -0.106 0 40 EBAB CCS(=O)(=O)NCCNC(=O)C1CCN(C(=O)NC2CC2)CC1 65411708 XIWOYHPWXSCJEM-UHFFFAOYSA-N 346.453 -0.374 0 40 EBAB CC(C)(C)C(=O)N1CSC[C@H]1C(=O)N1CCN(CC(N)=O)CC1 69779505 YCHNPYUOQAXCJL-NSHDSACASA-N 342.465 -0.437 0 40 EBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN[C@H](C)Cn2cc(C)cn2)C1=O 69808102 XQLYIUHWEMTSKE-IAQYHMDHSA-N 336.396 -0.079 0 40 EBAB CN(C)C(=O)c1cnc(C[C@H]2COCCN(S(C)(=O)=O)C2)cn1 72381109 ISUMHCQZCRYQCZ-LLVKDONJSA-N 342.421 -0.371 0 40 EBAB CS(=O)(=O)NCc1cnc2n1CCN(C[C@@H]1CCOC1)CC2 96197029 NVEURNZTUDPEQK-LBPRGKRZSA-N 328.438 -0.173 0 40 EBAB Cc1cnn(C[C@@H]2CN(CC(=O)N[C@H]3CCCCNC3=O)CCO2)c1 106665818 YSLZEXVQRKEALX-GJZGRUSLSA-N 349.435 -0.323 0 40 EBAB CCOc1ccc2nnc(CNS(=O)(=O)N3CCOCC3)n2n1 238952189 XDYVIUGBWABIPB-UHFFFAOYSA-N 342.381 -0.810 0 40 EBAB NCCC(=O)N[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 257210078 BTBCNOHTQZKWFY-OPQQBVKSSA-N 333.396 -0.282 0 40 EBAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@H]1CCS(=O)(=O)C1 4548038 HWZIBAXECAHCNS-VIFPVBQESA-N 329.378 -0.846 0 40 EBAB Cn1ncc2c(N3CCN(C(=O)N4CCOCC4)CC3)ncnc21 14314607 MWJPZYACFTZCOA-UHFFFAOYSA-N 331.380 -0.063 0 40 EBAB C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C(N)=O)cc1 48309831 ATRIERBXIMHXCZ-NSHDSACASA-N 327.406 -0.216 0 40 EBAB CCc1nc(CN(C)[C@@H]2CCN(CCN3C(=O)CNC3=O)C2)no1 72300017 UIAWFTRQTJWUII-LLVKDONJSA-N 336.396 -0.310 0 40 EBAB CCn1cnnc1CNC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 89310102 KMAGCNLMZXXVRN-JTQLQIEISA-N 330.414 -0.479 0 40 EBAB O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1cnccn1 225497868 LUYUWRZRSUGCGM-FKGLVLAHSA-N 344.375 -0.514 0 40 EBAB biogenic,in-vitro CNC(=O)CCNS(=O)(=O)c1ccc(OCC(=O)NC)cc1 226744134 KAIDZXHXJCUYOQ-UHFFFAOYSA-N 329.378 -0.774 0 40 EBAB CCn1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3c[nH]cn3)C2)c(C)n1 257335906 YMJYLDVCXPDBCF-ZBFHGGJFSA-N 348.407 -0.728 0 40 EBAB CN(C)S(=O)(=O)N1Cc2ccnn2C[C@H](Oc2ncccn2)C1 306140216 UNCCLNOWJSFWHD-GFCCVEGCSA-N 338.393 -0.257 0 40 EBAB O=C(c1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CN2CC(O)C2)C1 585285774 SWSKEZCRVXVRBZ-GOEBONIOSA-N 340.807 -0.046 0 40 EBAB O=C(Cc1cccc(F)c1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586205 HQMCSCTXLINYLJ-INMHGKMJSA-N 338.379 -0.367 0 40 EBAB CCNC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243223 SSBZRADLNPBAEX-NSHDSACASA-N 346.384 -0.380 0 40 EBAB CCOC(=O)CNC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O 1707442 LUQIMBOZZCHRMQ-UHFFFAOYSA-N 347.327 -0.922 0 40 EBAB NC(=O)C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)O 2344977 FBCWKSXSFJXCIG-ZCFIWIBFSA-N 330.347 -0.702 0 40 EBAB Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCOCCO)ccc21 4504439 NAJKTZUNDWIQKP-UHFFFAOYSA-N 329.378 -0.836 0 40 EBAB Cc1ccc(C(=O)Nc2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c(=O)n2)cc1 5045718 CQWYJPHRKVKMEU-RWMBFGLXSA-N 346.343 -0.160 0 40 EBAB COCCn1c(SCC(N)=O)nnc1-c1cn(C)nc1OC 12872484 ICYAEAHUMNBVBL-UHFFFAOYSA-N 326.382 -0.089 0 40 EBAB CN1N=C(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)CCC1=O 41165393 GLXCLEMBHYILER-SNVBAGLBSA-N 330.410 -0.618 0 40 EBAB Cc1cnn(C[C@@H](C)NCc2nc3c(c(=O)[nH]c(=O)n3C)n2C)c1 69518150 UBQXFXSXQPTRTM-SNVBAGLBSA-N 331.380 -0.356 0 40 EBAB O=C1CCN(CCC(=O)N2CCN(c3ncccn3)CC2)CCN1 71841166 KPMCJFQQTMWEID-UHFFFAOYSA-N 332.408 -0.663 0 40 EBAB Cc1cc(C)n(C2CN(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2)n1 71880661 HFSWWBNPIDGEIM-LBPRGKRZSA-N 326.422 -0.340 0 40 EBAB CN(C)C(=O)N1CC(=O)NC[C@@]12CCN(C(=O)Cc1ccccn1)C2 96077323 CJERSRLUBAICGX-QGZVFWFLSA-N 345.403 -0.291 0 40 EBAB CCCn1c(N)c(C(=O)CN2C[C@@H](C)OC[C@H]2C)c(=O)n(C)c1=O 245224734 CMWUWMLWHIIFQV-GHMZBOCLSA-N 338.408 -0.169 0 40 EBAB NC(=O)Cn1cc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)ccc1=O 257241213 HXDUSWJAQPSNBG-LRDDRELGSA-N 335.360 -0.910 0 40 EBAB O=C(C1CC1)N1CC[C@@]2(Cc3nn(CC4CC4)c(=O)c(=O)n3C2)C1 306138567 SAWRLUWNRXWMSW-QGZVFWFLSA-N 330.388 0.000 0 40 EBAB CNC(=O)[C@@H]1COC2(CN1CC1CC1)CN(S(=O)(=O)C1CC1)C2 585109463 RENMWBHWRNKYJH-ZDUSSCGKSA-N 343.449 -0.610 0 40 EBAB CCOC(=O)[C@H](N)C(=O)Nc1ccc(C[C@H]2CC(=O)NC2=O)cc1 595939773 ZNRVWOUGBUZRRY-GXFFZTMASA-N 333.344 -0.279 0 40 EBAB CCNC(=O)[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 8269422 GMOKTCDGARZGJS-VIFPVBQESA-N 343.405 -0.142 0 40 EBAB CNS(=O)(=O)CCN(Cc1ccncc1)C(=O)/C=C/C(=O)O 9061203 SSWMIOMCTROVDP-NSCUHMNNSA-N 327.362 -0.400 0 40 EBAB CN(CC(N)=O)CC(=O)NCC1(N2CCOCC2)CCCCC1 47628732 RTENTSRFCSMDSO-UHFFFAOYSA-N 326.441 -0.445 0 40 EBAB CC(C)Cn1c(=O)n(C)c(=O)c2cc(C(=O)N(C)CC(N)=O)cnc21 53141723 BOVQOBYFODTARN-UHFFFAOYSA-N 347.375 -0.692 0 40 EBAB NS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCCNC2=O)cc1 69538593 LEEPPWXQEOAWBK-LBPRGKRZSA-N 341.389 -0.502 0 40 EBAB Cn1cc(-c2nnn3c2CO[C@@H](CNS(=O)(=O)C2CC2)C3)cn1 96069290 QDBJXSJBZAXTMA-JTQLQIEISA-N 338.393 -0.341 0 40 EBAB COC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 96297344 RJRDKSHVBAXIAA-YPMHNXCESA-N 345.311 -0.056 0 40 EBAB CS(=O)(=O)c1cn[nH]c1[C@@H]1COCCN1C(=O)c1cccnn1 257330547 XOWKLFMNIYOTDV-JTQLQIEISA-N 337.361 -0.183 0 40 EBAB O=C(CCn1ccc(O)nc1=O)NCCn1cnc(C2CC2)cc1=O 390827933 MGDUJYYLEUBANB-UHFFFAOYSA-N 345.359 -0.411 0 40 EBAB CN(C)CCOC[C@H]1CN(C(=O)[C@@H]2CCOC2)Cc2nnn(C)c21 1565552568 ZVNXIICRAWWQOT-CHWSQXEVSA-N 337.424 -0.144 0 40 EBAB C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 13541084 CGQQXKITRPZKCI-AAEUAGOBSA-N 347.371 -0.003 0 40 EBAB COCCn1c(N)c(C(=O)CN2C[C@@H](C)C[C@@H](C)C2)c(=O)[nH]c1=O 28905432 BREDOSDYWNBISI-PHIMTYICSA-N 338.408 -0.074 0 40 EBAB CN1N=C(C(=O)N2CCN(C(=O)c3cnccn3)CC2)CCC1=O 58293586 HJJBERWAPPJINH-UHFFFAOYSA-N 330.348 -0.631 0 40 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EBAB C[C@H](O)CN1CCN(C(=O)Cc2ccc(S(N)(=O)=O)s2)CC1 71871214 WVVPWMRKLNHYCQ-JTQLQIEISA-N 347.462 -0.537 0 40 EBAB O=S(=O)(NCCN1CCN(c2ncccn2)CC1)c1cccnc1 79925602 FODVHRDSVYKLRU-UHFFFAOYSA-N 348.432 -0.028 0 40 EBAB Cn1cc(CN2CCn3c(CNS(C)(=O)=O)nnc3C2)cn1 96058914 AGEKGZLIZWMNRL-UHFFFAOYSA-N 325.398 -0.923 0 40 EBAB Cc1ccc(S(=O)(=O)N2CCO[C@H](CN(C)CC(N)=O)C2)cc1 225712584 PNGWBELPJHGBAS-CYBMUJFWSA-N 341.433 -0.198 0 40 EBAB CNC(=O)[C@@H]1CN(Cc2cnc(C)nc2)CCN(S(C)(=O)=O)C1 257204303 ATXSZHKOYMAYFX-CYBMUJFWSA-N 341.437 -0.776 0 40 EBAB O=C(CCn1ccnc1)N1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1 257230831 GECPHFWNOHDEED-GJZGRUSLSA-N 348.403 -0.110 0 40 EBAB CN(CCCNC(=O)c1ccccc1-n1cnnn1)S(C)(=O)=O 44919622 ZJLIQDKYEYMPML-UHFFFAOYSA-N 338.393 -0.326 0 40 EBAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(C)C1 46322254 IIMRGXZQCJCFDV-ZDUSSCGKSA-N 339.417 -0.170 0 40 EBAB Cn1ncc2c(=O)[nH]c(CN3CCN(C(=O)[C@H]4CCCO4)CC3)nc21 65434594 XUNVCWMRHBXLEE-GFCCVEGCSA-N 346.391 -0.520 0 40 EBAB C[C@H]1CN(S(=O)(=O)NCCCCN2CCN(C)CC2)C[C@@H](C)O1 65522854 BNHLSNYYMDEKMW-GASCZTMLSA-N 348.513 -0.042 0 40 EBAB CC(C)(O)CN1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 69807632 RRXBHVXVCJYPJD-CYBMUJFWSA-N 347.481 -0.427 0 40 EBAB Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NC3COC3)[C@@H]2O)cc1 77265435 LBMDEJOQTNIDJP-KFWWJZLASA-N 342.417 -0.610 0 40 EBAB biogenic,in-vitro CCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCN(C)CC2)C1 96253273 VZXYNKPXCVEGIS-FRRDWIJNSA-N 331.438 -0.801 0 40 EBAB COCC(=O)N1CCN(C(=O)NC(C)C)C[C@]2(CC(=O)N(C)C2)C1 96262104 XCSUXURTXDBIQU-INIZCTEOSA-N 340.424 -0.257 0 40 EBAB CN(C)c1nccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)n1 207980734 QSMJAQBEZXDRLA-UHFFFAOYSA-N 341.437 -0.170 0 40 EBAB COCCN1C(=O)CO[C@@H]2CCN(C(=O)C3CCNCC3)C[C@@H]21 257255826 KJALGWCCVGOBHF-UONOGXRCSA-N 325.409 -0.539 0 40 EBAB CO[C@@H]1COC[C@@H](N(C)C(=O)C2CCN(CCN(C)C)CC2)[C@@H]1O 585287046 RIXKBMUYANLRNU-OAGGEKHMSA-N 343.468 -0.507 0 40 EBAB CCC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 35361108 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Cn1cc(C(=O)N2CCOC[C@H](Cc3cc(C(N)=O)ncn3)C2)cn1 72388315 YGELVQCSXSWYDI-LLVKDONJSA-N 344.375 -0.360 0 40 EBAB COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3OC)C(=O)[C@H]12 100639783 QDNXWUUKSPWKFV-QWRGUYRKSA-N 333.300 -0.306 0 40 EBAB COc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O 247904322 BSPOZSHNEWJJNK-NIFZNCRKSA-N 327.333 -0.982 0 40 EBAB CS(=O)(=O)NCC(=O)N1CCO[C@@H](CCc2ccnc(N)c2)C1 257203702 ARGLIZHHAWJRRS-LBPRGKRZSA-N 342.421 -0.627 0 40 EBAB Cc1c(CCC(=O)N2CC[C@](O)(CN3CCN(C)CC3)C2)cnn1C 257210016 BSUBCPSAKWZTQV-SFHVURJKSA-N 349.479 -0.128 0 40 EBAB CNC(=O)[C@H]1CN(Cc2cscn2)CCN(S(C)(=O)=O)C1 257312985 UQNZRQFXKRVEHF-JTQLQIEISA-N 332.451 -0.418 0 40 EBAB CNC(=O)Cn1nc(NC(=O)N2CC[C@H](C)[C@H](C(=O)O)C2)cc1C 576108088 MGEBSMFVMDKAGM-GXSJLCMTSA-N 337.380 0.512 0 40 EBAB CN(C1CCN(C(=O)Cc2ccncc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O 585288405 ZUQWIMTTYKHSIT-NUJGCVRESA-N 349.431 -0.333 0 40 EBAB C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)O 2134022 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CS(=O)(=O)Nc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 11362797 LRGPWNAFXRCPCP-UHFFFAOYSA-N 338.345 -0.453 0 40 EBAB C[C@H](C(=O)NC(N)=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 96305425 HSQHTPGMQQWCSU-CHWSQXEVSA-N 339.440 -0.412 0 40 EBAB CCOC(=O)[C@]1(CO)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 245230248 OALIPXYYNPHKMS-APNQJHFZSA-N 348.355 -0.438 0 40 EBAB CN1CCN(C[C@@]2(O)CCCN(C(=O)CCC(N)=O)CC2)CC1 257300982 RWLHBMPVEKVHKD-MRXNPFEDSA-N 326.441 -0.757 0 40 EBAB Cc1cccnc1CN1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1 257322726 WHCKKQZPHRCEGH-LBPRGKRZSA-N 326.422 -0.431 0 40 EBAB Cc1nn(C)cc1S(=O)(=O)N1CCO[C@@H](c2nccnc2N)C1 257322973 WIHAUFYSZYOKBO-SNVBAGLBSA-N 338.393 -0.137 0 40 EBAB O=C(Cc1ccccc1F)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288176 PSHJLYKFVDVGAT-INMHGKMJSA-N 338.379 -0.367 0 40 EBAB CCOCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 1895775 BYDMKADCBDABSX-UHFFFAOYSA-N 336.396 -0.788 0 40 EBAB Cn1nnc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)cnc21 12443927 DIWPAXZUQWUNLQ-UHFFFAOYSA-N 342.315 -0.065 0 40 EBAB CCOCCn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 20354957 LGJHDEVXTWFMAY-UHFFFAOYSA-N 337.380 -0.708 0 40 EBAB CCOC(=O)C1=C(COC(=O)CN2CSCC2=O)NC(=O)NC1 32842596 JHIKXFBOTCDPEJ-UHFFFAOYSA-N 343.361 -0.808 0 40 EBAB CC(C)c1nnnn1CC(=O)NCc1ccc(OCC(N)=O)cc1 71839287 FCTVTXZLBJIWEN-UHFFFAOYSA-N 332.364 -0.023 0 40 EBAB CS[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1N1CCCC1 95939724 WQBURYOWKFOYOA-NWDGAFQWSA-N 325.438 -0.380 0 40 EBAB CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CCOCC1)CCO2 96049927 QOAIJJHIWIHKRA-MRXNPFEDSA-N 326.393 -0.111 0 40 EBAB O=C(CCn1ccc(=O)[nH]c1=O)N1CC[C@H](Oc2cnccn2)C1 225792259 OYKYHEIGZZJBNJ-NSHDSACASA-N 331.332 -0.603 0 40 EBAB COc1cccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3c[nH]cn3)C2)c1 257265571 LZFUUNLNRFXOHW-WBVHZDCISA-N 346.387 -0.244 0 40 EBAB Cn1nccc1C(=O)NC1CCN([C@H]2CCS(=O)(=O)C2)CC1 390828448 BCCWFOMVDOVQEY-LBPRGKRZSA-N 326.422 -0.199 0 40 EBAB CN1CC2(CN(C(=O)c3cc[nH]n3)C2)OC[C@H]1C(=O)NC1CCCC1 575406912 XXOOCUZTGWNWAF-AWEZNQCLSA-N 347.419 -0.006 0 40 EBAB 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EBAB CC(=O)N1CCCN([C@H]2CN(CCNS(C)(=O)=O)C[C@H]2C)CC1 89937250 FAIUTKCCIQGNHB-HIFRSBDPSA-N 346.497 -0.590 0 40 EBAB COc1nc(CNC(=O)c2cn(C)nn2)nc(N2CCCCC2)n1 575604186 UGXIDKGAKNNEHD-UHFFFAOYSA-N 332.368 -0.071 0 40 EBAB NS(=O)(=O)N1CCC(NS(=O)(=O)CCc2ccccc2)CC1 585115082 LVINNNQVCFSDFD-UHFFFAOYSA-N 347.462 -0.184 0 40 EBAB CO[C@]1(CC(N)=O)COCCN(C(=O)c2ccc(N(C)C)nc2)C1 585280488 JJGAALUXLXYJFW-INIZCTEOSA-N 336.392 -0.119 0 40 EBAB O[C@@H]1COC[C@H]1N1CCN(c2ccnc(N3CCOCC3)n2)CC1 2298182285 SRRUYIGJZQFSMP-ZIAGYGMSSA-N 335.408 -0.805 0 40 EBAB CCOC(=O)C1=C(CN2C(=O)C(=O)N(C(C)C)C2=O)NC(=O)NC1 31673272 LTCHPCNCGNQPGC-UHFFFAOYSA-N 338.320 -0.684 0 40 EBAB NC(=O)[C@@H]1C[C@H](O)CN1c1nc(N2CCCC2)nc(N2CCCC2)n1 32829020 XJBQZZPFYHLDOR-RYUDHWBXSA-N 347.423 -0.503 0 40 EBAB Cn1ncc2c(=O)[nH]c(CN3CCC[C@@H](NS(C)(=O)=O)C3)nc21 52827852 RLNYUXFIIQHYSR-SECBINFHSA-N 340.409 -0.830 0 40 EBAB Cc1cc(C(=O)N2CCN(CC(N)=O)CC2)c2c(C)nn(C)c2n1 69367425 HZZKJZVRBDBHFP-UHFFFAOYSA-N 330.392 -0.172 0 40 EBAB C[C@H](NCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)[C@@H](C)n1cccn1 69966605 AXTTVEHJNUFGJS-VHSXEESVSA-N 331.380 -0.104 0 40 EBAB O=C(CN[C@H]1CCCN(c2cccnn2)C1)N[C@@H]1CCCCNC1=O 71859700 LEVPPMYARCWOGT-UONOGXRCSA-N 346.435 -0.180 0 40 EBAB CCS(=O)(=O)N1CCN(CN2CC(=O)N(C(C)C)C2=O)CC1 71924462 HRGPGLOLCVHEQA-UHFFFAOYSA-N 332.426 -0.416 0 40 EBAB CNC(=O)[C@H]1CCCN1C(=O)CN1CCN(Cc2nccn2C)CC1 72267719 SKOFHZAPJINVCW-CQSZACIVSA-N 348.451 -0.725 0 40 EBAB CNS(=O)(=O)CCNC(=O)N1CCC[C@H](CN2CCOCC2)C1 225760108 KTJZHTMXORXMOE-CYBMUJFWSA-N 348.469 -0.711 0 40 EBAB Cc1ccc(CN2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1 257246580 IUTDZYWSPWXPFR-ZDUSSCGKSA-N 326.422 -0.431 0 40 EBAB CC(=O)N1CCN([C@H]2CCN(C(=O)CCC(=O)O)CC[C@@H]2O)CC1 257293752 QRABEDKEUCAUHM-KBPBESRZSA-N 341.408 -0.633 0 40 EBAB COc1nc(CNC(=O)[C@H](C)n2cccn2)nc(N2CCOCC2)n1 575605486 BGMMJNZXVVJPIP-NSHDSACASA-N 347.379 -0.209 0 40 EBAB CCc1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1 4262859 ORMCLWSFCWYALT-QMHWVQJVSA-N 325.361 -0.429 0 40 EBAB 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BECVBRFLFCJWMA-UHFFFAOYSA-N 336.396 -0.506 0 40 EBAB Cn1nc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1Cl 72256382 BXFMAFMHQLGXAS-UHFFFAOYSA-N 334.829 -0.124 0 40 EBAB CC(=O)N[C@@H]1[C@H](OCCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 83260924 AWQUKGSFRUAVQO-YIDVYQOGSA-N 325.361 -0.811 0 40 EBAB COc1cc(=O)n(C)cc1C(=O)N1CCN(S(C)(=O)=O)CC1 225652127 VQTMDWJQGDGRSA-UHFFFAOYSA-N 329.378 -0.889 0 40 EBAB CCS(=O)(=O)N1CCCN(S(=O)(=O)c2cn(C)cn2)CC1 238819159 CEZCCGHCMVWUOA-UHFFFAOYSA-N 336.439 -0.534 0 40 EBAB Cn1cc(C(=O)N2CCO[C@H](CNC(=O)C=C3CCC3)C2)ncc1=O 1065434917 LMALDGPGBBPTPP-CYBMUJFWSA-N 346.387 -0.152 0 40 EBAB CS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)c3csnn3)CC[C@H]21 1565554989 MZKLVHUMCHSBGI-GHMZBOCLSA-N 346.434 -0.197 0 40 EBAB CCSC(SCC)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO 5063260 FMIWWNDUNIUAHX-GWOFURMSSA-N 327.468 -0.602 0 40 EBAB CN(C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)[C@H]1CCS(=O)(=O)C1 8268476 GBSXJXZWATWQDG-IINYFYTJSA-N 343.405 -0.648 0 40 EBAB C[C@@H](CO)NC(=O)CCNC(=O)Cc1n[nH]c(=O)c2ccccc12 13691919 QLRKSAPATNXSOP-JTQLQIEISA-N 332.360 -0.531 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)C(=O)NC[C@H]2CCCO2)cc1 20768990 PSZSCLNXEABDRZ-LLVKDONJSA-N 341.389 -0.755 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCC3)nn2)CC1 75172577 BMJVBAAFGYDDOW-UHFFFAOYSA-N 339.421 -0.206 0 40 EBAB O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O)c1ccccc1 204795143 SRLQBOIASWUQBN-GHYVTOPFSA-N 348.311 -0.987 0 40 EBAB Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(Cc3ccccn3)C1)OC2 306130387 JETKVTURRXXWNB-INIZCTEOSA-N 329.360 -0.488 0 40 EBAB COc1ccccc1CNC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O 2638100 DVJBJMNKIYEEMD-UHFFFAOYSA-N 333.300 -0.455 0 40 EBAB CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1 4043706 ORMCLWSFCWYALT-OXGONZEZSA-N 325.361 -0.429 0 40 EBAB biogenic CCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)cc1 4707821 UZTLXUVAPYOVFJ-CQJMVSDSSA-N 340.376 -0.559 0 40 EBAB CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1Cl 12378549 JUCKHVVDXVHNTR-QMVSFRDZSA-N 331.752 -0.338 0 40 EBAB CS(=O)(=O)N1CCN(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 14138421 ZQAIEPWORPIEAP-VXGBXAGGSA-N 329.422 -0.304 0 40 EBAB NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1 20465337 IEARSSSKVUHPEZ-FXUDXRNXSA-N 325.384 -0.604 0 40 EBAB biogenic,in-vitro CC(C)OCCCNC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 48290633 UYCLRTWPEXUKRV-CHWSQXEVSA-N 346.449 -0.047 0 40 EBAB NC(=O)C(NC(=O)COc1ccc(Cl)c2cccnc12)C(N)=O 51348711 MISZIKHLNYXVLU-UHFFFAOYSA-N 336.735 -0.278 0 40 EBAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN(C)CC(N)=O)n1 64628884 YXANLLJNZYEBSU-UHFFFAOYSA-N 331.380 -0.057 0 40 EBAB CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCc3nccn3C2)CC1 65552560 OKBIJCKFIFNBOQ-LBPRGKRZSA-N 326.422 -0.014 0 40 EBAB O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Oc2cnccn2)CC1 90677878 AGTDGSQQDOCUJE-UHFFFAOYSA-N 345.359 -0.213 0 40 EBAB O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1)N1CCOCC1 225514223 TXYZUKNDCUUEOY-SZVRAQGESA-N 340.420 -0.337 0 40 EBAB biogenic,in-vitro CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(C(=O)c3cscn3)C[C@@H]21 247528692 OAMKTDYAGGRCCY-FXPVBKGRSA-N 331.419 -0.221 0 40 EBAB Cc1cc(CN2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)no1 257207879 BJTINBLIZRGWDI-GFCCVEGCSA-N 344.437 -0.235 0 40 EBAB Cc1nc(S(=O)(=O)NCC23COCCN2CCOC3)cn1C 585134774 JQONZGRZRGTNSO-UHFFFAOYSA-N 330.410 -0.892 0 40 EBAB N=C1NC(=O)[C@H](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S1 9553872 YLNDIBBXORPSKH-QMMMGPOBSA-N 328.375 -0.171 0 40 EBAB CNC(=O)CN1CCC(NC(=O)c2ccc(-n3cnnn3)cc2)CC1 25230726 RYXDWIQHFNYNCS-UHFFFAOYSA-N 343.391 -0.398 0 40 EBAB C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@@H]1CCCO1 27891239 YCUZSJFZAPXIQS-CABZTGNLSA-N 332.360 -0.071 0 40 EBAB C[C@@H]1CCCN(C(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)C1 40473926 UAUAMEYUYBZCBY-MNOVXSKESA-N 345.421 -0.400 0 40 EBAB CN1CC(=O)N(CCCC(=O)N2CCN(c3ncccn3)CC2)C1=O 44869338 HYDUZZNKIOYQAT-UHFFFAOYSA-N 346.391 -0.201 0 40 EBAB CS[C@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1N1CCCC1 95939726 WQBURYOWKFOYOA-RYUDHWBXSA-N 325.438 -0.380 0 40 EBAB Cc1nccc(N2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)n1 257235089 GWKDGRLHXMDZDY-GFCCVEGCSA-N 341.437 -0.429 0 40 EBAB COc1ncccc1C(=O)N1CC[C@](O)(CN2CCN(C)CC2)C1 257236936 HEKGZIRTCGKOBB-KRWDZBQOSA-N 334.420 -0.085 0 40 EBAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](O)C[C@H]2COC)C1 585090574 PLYFXTGGFAVWKE-FRRDWIJNSA-N 334.438 -0.344 0 40 EBAB CCOC(=O)[C@H](N)C(=O)Nc1ccc([C@H]2CC(=O)NC(=O)N2)cc1 595986410 ICGVKJCZKJDSTQ-ZYHUDNBSSA-N 334.332 -0.214 0 40 EBAB COCCN1[C@@H]2CN(Cc3nccn3C)C[C@@H]2OCCS1(=O)=O 1534645802 GHJQMWOYMLRRKD-OLZOCXBDSA-N 344.437 -0.719 0 40 EBAB COCC(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)N2CCCC2)CC1 2055745511 FUXFAWIPCIYWLE-UHFFFAOYSA-N 349.435 -0.116 0 40 EBAB O=C(CNC(=O)CNC(=O)c1cccs1)NC[C@@H]1CCCO1 12790471 XFILRXARTAWCPY-JTQLQIEISA-N 325.390 -0.111 0 40 EBAB O=S1(=O)C[C@@H](N(CCO)C(=S)Nc2ccccc2)[C@@H](O)C1 13865177 AAEKMTGQUDBXAI-NEPJUHHUSA-N 330.431 -0.164 0 40 EBAB C[C@@H](C(=O)N1CCN(CCO)CC1)N1C(=O)c2ccccc2C1=O 20102267 DHVSUPFDGIRCHJ-LBPRGKRZSA-N 331.372 -0.192 0 40 EBAB COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)NC(C)C 20465308 JLEBGYALDKRHPW-NIFZNCRKSA-N 345.440 -0.706 0 40 EBAB biogenic,in-vitro CNC(=O)CN1CCC(NS(=O)(=O)N2CCCCCC2)CC1 26976718 HZBYHNGYCQFDQR-UHFFFAOYSA-N 332.470 -0.093 0 40 EBAB O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1 45655164 XEEMJVKQXJWGFP-LBPRGKRZSA-N 339.421 -0.257 0 40 EBAB CS(=O)(=O)NCCC(=O)NCc1ccc(N2CCOCC2)nc1 58161032 QOMJBFQERPFVOU-UHFFFAOYSA-N 342.421 -0.526 0 40 EBAB CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(-n3cnnn3)cc2)C1=O 58282022 MVEYQRJJHOIUHX-HNNXBMFYSA-N 343.347 -0.483 0 40 EBAB C[C@H]1CN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C[C@@H](C)N1 70076698 CFSBIBKMTYVXTQ-AOOOYVTPSA-N 333.435 -0.295 0 40 EBAB CS(=O)(=O)N1CCN(c2cc(N3CCC[C@@H]3CO)ncn2)CC1 72276029 NSBNVMRRBGFNOY-GFCCVEGCSA-N 341.437 -0.481 0 40 EBAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 83260919 UTBWZDLYARDESN-XVIXHAIJSA-N 331.752 -0.338 0 40 EBAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 104157115 SOGYYQFUWZEKJU-TVBNVHSDSA-N 332.312 -0.774 0 40 EBAB CCN1CCN(C(=O)NCCn2ccn3nc(C)cc23)C(=O)C1=O 225579744 CZCSRRLWCMUEKU-UHFFFAOYSA-N 332.364 -0.155 0 40 EBAB COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)C2CCOCC2)[C@H]1O 514288885 JDFNXAOJMVQLGW-FXUDXRNXSA-N 342.436 -0.232 0 40 EBAB biogenic,in-vitro CC[C@H](O)CCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C 532382031 JCNUYOACSXOQNF-JTQLQIEISA-N 336.392 -0.143 0 40 EBAB Cc1cc(O[C@@H]2CCN(C(=O)CN(C)S(C)(=O)=O)C2)nc(C)n1 585147354 JEYMWFMTUJWZIR-GFCCVEGCSA-N 342.421 -0.035 0 40 EBAB CN(C)C(=O)[C@@H]1CN(CC2(O)CCCC2)CCN(S(C)(=O)=O)C1 585282213 BSKWRIICZQTJKU-CYBMUJFWSA-N 347.481 -0.427 0 40 EBAB C[C@@H]1CCn2ncc(C(=O)N3CCS(=O)(=O)C[C@@H]3C(=O)O)c2C1 647742859 PRXDYTGAGMSIED-BXKDBHETSA-N 341.389 -0.211 0 40 EBAB COc1cc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)ncn1 663804997 VCGCKYXVIQOWAJ-UHFFFAOYSA-N 332.364 -0.791 0 40 EBAB CN1CCN(c2ccncc2S(=O)(=O)N2CCN(C)CC2)CC1 1563152 IQVDNALPFKJGIF-UHFFFAOYSA-N 339.465 -0.231 0 40 EBAB in-vitro CS(=O)(=O)N1CCN(C(=O)NCc2nnc3ccccn23)CC1 43711123 PQPWOLUNRSTJRN-UHFFFAOYSA-N 338.393 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CN(C)c1cc(N2CC[C@@](O)(CNC(=O)c3ccncn3)C2)ncn1 257206113 BBXINPUWPWUWIC-MRXNPFEDSA-N 343.391 -0.296 0 40 EBAB CNC(=S)NNc1nc(N2CCCC2)nc(N2CCOCC2)n1 408727477 ZKWIKCQJWGIIPE-UHFFFAOYSA-N 338.441 -0.271 0 40 EBAB O=c1[nH]c(=O)n([C@H]2CC[C@H](CO)O2)cc1I 39872 OBGFSDPYSQAECJ-IYSWYEEDSA-N 338.101 -0.189 0 40 EBAB C[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)O 2134027 FHLRNMBOHDMUAS-PPOPXYSFSA-N 345.348 -0.028 0 40 EBAB biogenic O=S1(=O)C[C@H](S(=O)(=O)O)[C@@H](S(=O)(=O)c2ccccc2)C1 2923599 RIQPNCQGINNNBO-UWVGGRQHSA-N 340.400 -0.486 0 40 EBAB CNC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 4042204 DGTZDQLJKGOBDZ-VFZGUZRASA-N 344.364 -0.755 0 40 EBAB biogenic C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)O)C[C@H](C)O1 11693950 FEQKXEFBJPZHRK-YUMQZZPRSA-N 337.336 -0.879 0 40 EBAB CN(C)S(=O)(=O)N1CCN(C(=O)CCNc2ncccn2)CC1 52516379 KQGXFIAWFVPWRI-UHFFFAOYSA-N 342.425 -0.771 0 40 EBAB CCN(CC)C(=O)CN1CCCN(C(=O)CNC(=O)C2CC2)CC1 58917669 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0 40 EBAB O=C(O)CN1C(=O)S[C@H]([C@H]2SC(=O)N(CC(=O)O)C2=O)C1=O 15057133 JHOYHTJKQVMZMF-PHDIDXHHSA-N 348.314 -0.716 0 40 EBAB O=C(CN1CCS(=O)(=O)CC1)NCc1ccc2c(c1)OCCO2 44820319 GPRHCDLUWUUJPU-UHFFFAOYSA-N 340.401 -0.196 0 40 EBAB NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21 67897692 XFWKPGNBDHQDHQ-RISCZKNCSA-N 333.344 -0.688 0 40 EBAB biogenic,in-vitro Cc1ncsc1C(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1 257212898 CFJSLTNWQRNQRV-VIFPVBQESA-N 346.434 -0.730 0 40 EBAB CC(=O)N[C@H]1[C@@H](Oc2ccccc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O 12378547 JUCKHVVDXVHNTR-RGDJUOJXSA-N 331.752 -0.338 0 40 EBAB O=C1CCc2cc(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)O)ccc2N1 13028675 RYUVQTYLFCNOEJ-CABZTGNLSA-N 340.357 -0.220 0 40 EBAB C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23 13783460 QVCMHGGNRFRMAD-KDDSUGKUSA-N 325.361 -0.393 0 40 EBAB endogenous,in-man CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N)s2)C1=O 14123552 WQBCCEUUFSMTCH-JTQLQIEISA-N 330.395 -0.036 0 40 EBAB O=C(c1ccccn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 44711947 YPUBBQULMHETGC-UHFFFAOYSA-N 340.405 -0.584 0 40 EBAB CC(C)N(CCCNC(=O)[C@@H]1CCCN(C(N)=O)C1)S(C)(=O)=O 47044036 HODUYXFBPOZOCP-GFCCVEGCSA-N 348.469 -0.047 0 40 EBAB COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3cnnc3)n2)CN1C 65384083 VRXXSFXRIWUUCK-PWSUYJOCSA-N 330.348 -0.362 0 40 EBAB COC(=O)CNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 226743886 NYHYBXYLAHZANK-UHFFFAOYSA-N 344.389 -0.087 0 40 EBAB CNC(=O)CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(F)c1 226746463 HYFGNJGVRSLUGX-UHFFFAOYSA-N 348.352 -0.208 0 40 EBAB CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C(=O)c1cc[nH]n1 257258124 KSMCSLDTANOBQF-SECBINFHSA-N 325.350 -0.250 0 40 EBAB CC(C)(C)OC(=O)N1CC[C@](O)(CN2CCO[C@H](C(N)=O)C2)C1 585090657 KPLCNVIZONJSQZ-NHYWBVRUSA-N 329.397 -0.456 0 40 EBAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O 1731766 HGTVLMHRWVJWOV-GXSJLCMTSA-N 337.332 -0.254 0 40 EBAB Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)(O)O)O1 3869814 KHWCHTKSEGGWEX-LYFYHCNISA-N 331.225 -0.834 0 40 EBAB C[C@]1(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 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XDIBLIDIWDGHRX-KGLIPLIRSA-N 335.408 -0.805 0 40 EBAB Nc1[nH]c([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)nc1C(=O)NCc1ccccc1 6025645 SWLCRSGCAIHELB-SQNXGDPESA-N 348.359 -0.924 0 40 EBAB O=C(CN1C(=O)[C@@H]2CCCN2C1=O)N1CCN(c2ncccn2)CC1 14171224 VYZGQVXPEIYESE-LBPRGKRZSA-N 344.375 -0.448 0 40 EBAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc(O)nn1 30643743 DREKATLKAUJATE-UHFFFAOYSA-N 343.391 -0.086 0 40 EBAB Cn1c(CN2CCC[C@@H](C(=O)NCC3CC3)C2)cc(=O)n(C)c1=O 40540632 BELNKIDIHDZNQQ-CYBMUJFWSA-N 334.420 -0.178 0 40 EBAB Cc1cc(C)n(CCNS(=O)(=O)CCN2C(=O)CCCC2=O)n1 44159275 YHCKWCBPFGUZAT-UHFFFAOYSA-N 342.421 -0.042 0 40 EBAB Cn1nc(C(=O)Nc2ccon2)cc1OCC(=O)N1CCOCC1 57312507 FEVQVZBFJNTVKI-UHFFFAOYSA-N 335.320 -0.102 0 40 EBAB CN(C)CCOC[C@@H]1CN(C(=O)[C@H]2CCCO2)Cc2nnn(C)c21 96045465 TZJZWEWFWJMCBN-GXTWGEPZSA-N 337.424 -0.002 0 40 EBAB CN(C)CCN1CC2(CCN(C(=O)c3cnccn3)CC2)OCC1=O 96070205 MQZIVDIUQRQZLJ-UHFFFAOYSA-N 347.419 -0.128 0 40 EBAB C/C(=C\C=C\C[C@H](C)C(=O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 514287788 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ZIORLMMWHSDVJA-LBPRGKRZSA-N 348.407 -0.518 0 40 EBAB O=C(NCC(=O)N1CC[C@@H](N2C(=O)COC2=O)C1)c1ccccc1 225701885 SGSDHKBQKRBWCR-GFCCVEGCSA-N 331.328 -0.004 0 40 EBAB CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21 247493888 CLPRLWVEHZKYNK-IJLUTSLNSA-N 326.378 -0.887 0 40 EBAB CN(C)c1ncc(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)cn1 257263456 LPZJKQRFIKIBPB-MRXNPFEDSA-N 343.391 -0.296 0 40 EBAB CC(=O)N1CCN(C[C@@H]2OC[C@H](NCc3ccccn3)[C@H]2O)CC1 514289568 VFFNYBHYSUUCTE-YESZJQIVSA-N 334.420 -0.536 0 40 EBAB biogenic,in-vitro COC(=O)c1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1 12346892 CTHHUAHVWJBCGL-CYBMUJFWSA-N 331.328 -0.084 0 40 EBAB COCCNC(=O)CN1CCN(CCNC(=O)OC(C)(C)C)CC1 69661479 HMYZGDZHEOFVHK-UHFFFAOYSA-N 344.456 -0.109 0 40 EBAB CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 71881019 STJVFJOOMYRZRM-STQMWFEESA-N 333.454 -0.675 0 40 EBAB CS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2ccno2)C1 97953475 BDIPSHLPCFEMMS-UMNHJUIQSA-N 329.378 -0.157 0 40 EBAB Cc1ccc(N(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1 525685993 MZFHCHFNPSSBMN-UHFFFAOYSA-N 343.347 -0.805 0 40 EBAB C[C@@H](NC(=O)CN1C[C@@H](O)[C@H](N(C)CC(=O)O)C1)c1cccs1 583615470 CAHMCJSRQSVGGO-IJLUTSLNSA-N 341.433 -0.013 0 40 EBAB CN(C)C(=O)CN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565547269 HUWSDMNPYIGSJZ-JYKNGBAOSA-N 335.404 -0.726 0 40 EBAB CC[C@@H]1CN(C(=O)COC)[C@H](CO)[C@@H]1CN1CCS(=O)(=O)CC1 1772594915 GORJJTOOCLCZER-MGPQQGTHSA-N 348.465 -0.791 0 40 EBAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O 4305779 OVHOAEHEUDCBPZ-ARKGTOAJSA-N 339.344 -0.788 0 40 EBAB Cn1c(=O)c2c(ncn2C[C@@H](O)COCc2ccco2)n(C)c1=O 23674250 VBHBDCWMMBSZSV-SNVBAGLBSA-N 334.332 -0.396 0 40 EBAB C[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCCO1 27914222 FXRAIZFRXSWZLV-UWVGGRQHSA-N 335.364 -0.883 0 40 EBAB CN(Cc1cnn(-c2ccccc2)n1)C(=O)C[C@@H]1NC(=O)NC1=O 46831320 NLKCXISDZOQWFL-LBPRGKRZSA-N 328.332 -0.176 0 40 EBAB CS(=O)(=O)N1CCC(NC(=O)c2cccc(C(N)=O)c2)CC1 65436851 ULROMYKHEOFDCX-UHFFFAOYSA-N 325.390 -0.061 0 40 EBAB CCN1CCN(C2CCN(C[C@@H](O)CN3CCOCC3)CC2)C1=O 69706939 BHKFWSOCQOSQLU-MRXNPFEDSA-N 340.468 -0.099 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)Cn2nnc3ccccc32)CC1 69977648 MLMGZOIWBRQOQW-CQSZACIVSA-N 347.419 -0.027 0 40 EBAB CCS(=O)(=O)N1C[C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1 96081608 UWWWQFOZKMFTAL-CHWSQXEVSA-N 325.390 -0.157 0 40 EBAB O=C(O)c1[nH]c(=O)n(C[C@H]2CCCO2)c(=O)c1CN1CCOCC1 222657217 BDEXINFFFWLVLT-SNVBAGLBSA-N 339.348 -0.754 0 40 EBAB NC(=O)[C@@H]1CN(C(=O)c2ccc(O)nc2)CCN(C2CCOCC2)C1 257208554 BMQHQUVLZMWHGO-ZDUSSCGKSA-N 348.403 -0.175 0 40 EBAB CC(=O)N1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)CC1 257258492 KUFYSHOLHLBWTK-TZMCWYRMSA-N 338.433 -0.071 0 40 EBAB CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(S(=O)(=O)N2CCCC2)C1 257315235 VALWATROQPLLMO-JTQLQIEISA-N 348.450 -0.057 0 40 EBAB COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NCC2=O 3345058 IXKJGDBTLWQKNG-UHFFFAOYSA-N 329.312 -0.161 0 40 EBAB CC(=O)N[C@H]1[C@H](Oc2ccc(C)c(C)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 4043578 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ILZZJFUKZRAGJA-LLVKDONJSA-N 326.378 -0.964 0 40 EBAB O=C(CCCn1cncn1)NC[C@]1(O)CCCN(c2cnccn2)C1 257306433 SUGNWLNSLMKHLG-MRXNPFEDSA-N 345.407 -0.004 0 40 EBAB CN(C(=O)CCC(=O)O)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257322557 WGLWNFYHJLJZIO-ZDMBXUJBSA-N 348.363 -0.204 0 40 EBAB CNC(=O)[C@H]1CN(CC2(O)CCCCC2)CCN(S(C)(=O)=O)C1 257330002 XMJALVPIASGODN-ZDUSSCGKSA-N 347.481 -0.379 0 40 EBAB Cn1cc(C(=O)N[C@@H]2CCN([C@@H](C(=O)O)c3ccccc3)C2=O)nn1 580444945 CCDXVYRGLUDAFZ-DGCLKSJQSA-N 343.343 -0.028 0 40 EBAB CC(C)CNC(=O)c1ncn2c1CN(C(=O)[C@H]1NCC[C@@H]1O)CCC2 1565551004 LEGRFTGWRQEFAY-ZFWWWQNUSA-N 349.435 -0.276 0 40 EBAB Cc1cnnn1Cc1nnn2c1CN(C(=O)c1ncn(C)n1)CCC2 1565555561 CSNURKZIGURDGU-UHFFFAOYSA-N 342.367 -0.599 0 40 EBAB Cc1ccc(S(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc1 1561856 KFNRNFXZFIRNEO-LLVKDONJSA-N 328.394 -0.010 0 40 EBAB biogenic Cn1c(=O)c2c(ncn2Cc2cc(=O)n3ccsc3n2)n(C)c1=O 4829759 FQUMAPXBAOXIKA-UHFFFAOYSA-N 344.356 -0.449 0 40 EBAB COc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O 4892656 BSPOZSHNEWJJNK-RMEBNNNOSA-N 327.333 -0.982 0 40 EBAB O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccnc1N1CCOCC1 30311096 QNUICMITNLQJAB-UHFFFAOYSA-N 345.359 -0.915 0 40 EBAB CS(=O)(=O)N1CCC(NC(=O)NCCNc2cnccn2)CC1 45407369 RAMIGCWHKIPDIN-UHFFFAOYSA-N 342.425 -0.388 0 40 EBAB Cn1c(NCc2ccc(C(N)=O)cc2)nc2c1c(=O)[nH]c(=O)n2C 53550870 GFXIBPLNQXCZEX-UHFFFAOYSA-N 328.332 -0.329 0 40 EBAB CNC(=O)[C@H]1Cn2ccnc2C2(CCN(S(C)(=O)=O)CC2)O1 96080138 LSAULGPOZKHCLG-SNVBAGLBSA-N 328.394 -0.721 0 40 EBAB CN(C)c1ccc(O[C@@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)nn1 225443248 ITJYLEMRADPUGR-LLVKDONJSA-N 344.375 -0.070 0 40 EBAB CNC(=O)[C@@H]1CNCCN1C(=O)c1ccc2c(c1)nc(C)n2CCO 257240473 HTRDHVWVQVGHFG-HNNXBMFYSA-N 345.403 -0.503 0 40 EBAB CN(CCC(=O)N1CCN(C)C[C@H](C(N)=O)C1)Cc1ccccn1 257329957 XMEYBDZLKZQOMP-AWEZNQCLSA-N 333.436 -0.221 0 40 EBAB COc1ccc(S(=O)(=O)N(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575425549 GHLGZGKOGFRXRL-RYUDHWBXSA-N 335.403 -0.526 0 40 EBAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc[nH]2)n(C)c1=O 5361047 SDPZVLGCGDSYCM-UHFFFAOYSA-N 345.315 -0.812 0 40 EBAB C[C@H]1CN(S(=O)(=O)N2CCN(c3cnccn3)CC2)C[C@H](C)O1 65422971 WOCYFQQXBSVRLE-STQMWFEESA-N 341.437 -0.047 0 40 EBAB CNC(=O)[C@H]1CN(C(=O)c2cnccn2)CCN(C2CCOCC2)C1 257225668 FHGKSGZSZNRHTO-CYBMUJFWSA-N 347.419 -0.224 0 40 EBAB Cc1cnc([C@@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)cn1 257320778 VYOYQDNWBWFJMG-ZDUSSCGKSA-N 328.394 -0.265 0 40 EBAB CN1CC[C@@H](C(=O)N2CC[C@@]3(CCN(Cc4nnn(C)n4)C3)C2)C1 1041828396 AFERTYLVYCDRHY-CZUORRHYSA-N 333.440 -0.414 0 40 EBAB O=c1nc(NCCc2ccccc2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 59144072 SSTOCOHQPICFKY-XZDPQHSOSA-N 347.371 -0.491 0 40 EBAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N)[C@H](OC(C)=O)[C@H]1OC(C)=O 71873487 ZRAWPYYLRZSVEU-NDKCEZKHSA-N 347.320 -0.972 0 40 EBAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2N1S(C)(=O)=O 96182846 JPXIHCYSVPAUFC-MCIONIFRSA-N 338.433 -0.338 0 40 EBAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(C(=O)N(C)C)cc1)C(=O)O 568001324 WHOCPHYUJDSDBB-KWQFWETISA-N 330.362 -0.499 0 40 EBAB COC[C@]1(CC(N)=O)CN(C(=O)Cn2cc(Cl)cn2)CCO1 585276693 CNJICDYWZIGNGJ-ZDUSSCGKSA-N 330.772 -0.344 0 40 EBAB NC(=O)c1oc2ccccc2c1NC(=O)C(=O)NCCOCCO 10254183 NKVKACABPFKIAU-UHFFFAOYSA-N 335.316 -0.405 0 40 EBAB O=C(c1ccc(O)nn1)N1CCN(S(=O)(=O)N2CCCC2)CC1 23102418 NZPZTWMABYVMKD-UHFFFAOYSA-N 341.393 -0.719 0 40 EBAB CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@]23C(=O)O[C@H]2OC(=O)[C@@H](O)[C@@]213 86864268 MOLPUWBMSBJXER-ZDXFXCARSA-N 326.301 -0.744 0 40 EBAB NC(=O)[C@@H]1CN(C(=O)c2cccc(O)n2)CCN(C2CCOCC2)C1 257238865 HMVXDSKDPPUVGT-LBPRGKRZSA-N 348.403 -0.175 0 40 EBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 575426434 SWSYPSBAJBIFGJ-NXEZZACHSA-N 349.386 -0.871 0 40 EBAB CCN=c1ccnc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]1 1889084186 WJNIPNJMNBVBKI-UHFFFAOYSA-N 345.407 -0.946 0 40 EBAB C[C@@]1(NC(=S)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 2214051 LMKKZESIGOZVOK-PSASIEDQSA-N 326.465 -0.785 0 40 EBAB CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 4569579 AHMUYFJSTWQNIW-SECBINFHSA-N 331.419 -0.237 0 40 EBAB O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(N2CCOCC2)nc1 11153340 FJLJCWSPLZHQMI-UHFFFAOYSA-N 345.359 -0.915 0 40 EBAB NC(=O)Cn1c(SCC(=O)NC(N)=O)nnc1-c1cccs1 12942316 RFBLUIMPLYQIJJ-UHFFFAOYSA-N 340.390 -0.221 0 40 EBAB COCCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCOCC1 22769325 FQRJCEWHCFHEQX-GFCCVEGCSA-N 325.365 -0.468 0 40 EBAB COC(=O)C[C@H]1C(=O)NCCN1Cc1cc(=O)n2ccccc2n1 24805944 KJGDIDGCDUQVFV-LBPRGKRZSA-N 330.344 -0.442 0 40 EBAB NC(=O)C(NC(=O)NCc1ccnc(OC2CCCC2)c1)C(N)=O 42343021 YZCAGTFVPKVPEY-UHFFFAOYSA-N 335.364 -0.459 0 40 EBAB NC(=O)C(NC(=O)NCC1(c2ccccc2)CCOCC1)C(N)=O 65519696 DYGDSCSPPCHIPT-UHFFFAOYSA-N 334.376 -0.627 0 40 EBAB CC(=O)N1CCCN(C(=O)NCCCN(C)S(C)(=O)=O)CC1 89930536 VKFMHGMMFXWPQC-UHFFFAOYSA-N 334.442 -0.468 0 40 EBAB CN(C)C(=O)[C@H]1CN(C2CCOCC2)CCN(S(C)(=O)=O)C1 257210901 BWPWYOQUHIECRR-LBPRGKRZSA-N 333.454 -0.553 0 40 EBAB Cc1noc(C)c1C(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1 257274533 NLMAZKQZWWGGCJ-JTQLQIEISA-N 344.393 -0.890 0 40 EBAB O=S1(=O)CC[C@H](CNC(=S)Nc2nc(O)c3nc[nH]c3n2)C1 575423259 OTSMKSYVZPROQA-ZCFIWIBFSA-N 342.406 -0.220 0 40 EBAB CN1CC[C@H](C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)S1(=O)=O 585089724 YBHMWQCSAKDTEZ-CHWSQXEVSA-N 343.449 -0.215 0 40 EBAB O=C(NC1CC1)c1nnc2n1CCN1CCN(C(=O)C3(F)CC3)C[C@@H]21 585109939 PMWMRJOLIZCBGM-NSHDSACASA-N 348.382 -0.129 0 40 EBAB COCc1nsc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1 1889118442 UGLVZHYNFNBXAG-SNVBAGLBSA-N 328.394 -0.252 0 40 EBAB CSc1nc(SC)c2cnn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 5766201 XTEXKWLNEGODCV-PJFCORBGSA-N 344.418 -0.118 0 40 EBAB Cn1cnc(S(=O)(=O)NCC2(C(N)=O)CCOCC2)c1Cl 55246064 QNIMLGKSJMVQSG-UHFFFAOYSA-N 336.801 -0.366 0 40 EBAB CCS(=O)(=O)N1Cc2nccn2C[C@H](Cn2ncccc2=O)C1 96188750 IKCOPMUKBIBVRP-LBPRGKRZSA-N 337.405 -0.079 0 40 EBAB CN(C)c1nc(CNC(=O)[C@@H]2CCC(=O)NC2)nc(N2CCCC2)n1 575604762 AUIKFTXBPQLETB-LLVKDONJSA-N 347.423 -0.320 0 40 EBAB Cn1cc(C(=O)N2CCO[C@@H](CNC(=O)C=C3CCC3)C2)ncc1=O 1065434920 LMALDGPGBBPTPP-ZDUSSCGKSA-N 346.387 -0.152 0 40 EBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2Cc1ccc(F)cc1 4454247 QBOWCEDOCNVIKD-UHFFFAOYSA-N 332.339 -0.019 0 40 EBAB CC(=O)OC[C@@H]1O[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 36056239 IEOLRPPTIGNUNP-HPCHECBXSA-N 348.304 -0.938 0 40 EBAB O=C1CCN(C(=O)Cn2cc(Br)ccc2=O)CCN1 71839576 LNRZGMUUBZPCTI-UHFFFAOYSA-N 328.166 -0.041 0 40 EBAB Cc1nc(CN2CCC[C@H](N(C)CC(=O)N3CCNC3=O)C2)no1 71870491 VDAXVVPQXCFBFF-LBPRGKRZSA-N 336.396 -0.174 0 40 EBAB NC(=O)c1cc([C@H]2CCCN(CC(=O)NC3CCOCC3)C2)n[nH]1 76059566 OKZSMSGTBPVUGT-NSHDSACASA-N 335.408 -0.017 0 40 EBAB CS(=O)(=O)N1Cc2cncn2[C@@H](COCC(=O)N2CCCC2)C1 247516933 KBGSRHLVMBOKCG-CYBMUJFWSA-N 342.421 -0.162 0 40 EBAB O=C(CN1CCN(CCO)CC1)N1CCC[C@@H](c2ccncn2)C1 257241600 HYQOGKAYYYSPON-OAHLLOKOSA-N 333.436 -0.208 0 40 EBAB CN(C)C(=O)[C@]1(n2cccn2)CCCN(C(=O)CN2CCOCC2)C1 2055772472 LPMRSAGXPQOFRK-KRWDZBQOSA-N 349.435 -0.379 0 40 EBAB CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2134244 GGSFFXKXAVNAID-VEOFNUSFSA-N 331.321 -0.416 0 40 EBAB biogenic Nc1cc(=O)[nH]c(SCC(=O)NCCN2C(=O)CSC2=O)n1 16685443 GCRWVTJFZDZKQM-UHFFFAOYSA-N 343.390 -0.744 0 40 EBAB COCC(=O)N1CCN(c2nnc(SCC(N)=O)s2)CC1 23141511 LBBHCLBBLGYIJS-UHFFFAOYSA-N 331.423 -0.590 0 40 EBAB COc1cc(S(=O)(=O)NC(CO)(CO)CO)c(OC)cc1C 54363392 CFGRQBPYKZPKMV-UHFFFAOYSA-N 335.378 -0.994 0 40 EBAB C[C@H](NC(=O)Cn1nnc(-c2ccccc2)n1)C(=O)N1CCOCC1 58224207 QZVBEOJTVDAPMQ-LBPRGKRZSA-N 344.375 -0.296 0 40 EBAB O=C(CN1CSCC1=O)Nc1cnn(CCN2CCOCC2)c1 69515203 VJGZWFCRBWRYMA-UHFFFAOYSA-N 339.421 -0.313 0 40 EBAB COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NC(=O)N[C@H]1CCCC[C@@H]1C 69923744 YSOUKXASHMCSFA-RNJOBUHISA-N 341.408 -0.001 0 40 EBAB Cc1nnc(CN(C)[C@@H]2CCN(C[C@H](O)Cn3cccn3)C2)n1C 89735954 IPYSAYVNXPEGHM-CABCVRRESA-N 333.440 -0.113 0 40 EBAB CS(=O)(=O)N1CCOC[C@]2(CN(Cc3ccccn3)CCO2)C1 96049877 NCJWPIUQEHGLGZ-HNNXBMFYSA-N 341.433 -0.056 0 40 EBAB CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CCOCC3)CC[C@@H]2C1 96082392 FMLSXBSWVRVAAZ-KGLIPLIRSA-N 346.449 -0.078 0 40 EBAB Cn1nc(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)ccc1=O 225776851 UEQWEJKYJVLNKL-UHFFFAOYSA-N 337.339 -0.013 0 40 EBAB CNC(=O)COc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 226744146 VIQFDSOPEFSPEA-UHFFFAOYSA-N 328.390 -0.043 0 40 EBAB CN(C)C(=O)[C@@H]1CN(Cc2ccccn2)CCN(S(C)(=O)=O)C1 257208073 BKPRMSFILOFRBL-CYBMUJFWSA-N 340.449 -0.137 0 40 EBAB Cc1noc(CC(=O)N2C[C@H]3ON=C(C(=O)N4CCCC4)[C@H]3C2)n1 2055713551 FEHPEIMISKZOKB-WDEREUQCSA-N 333.348 -0.244 0 40 EBAB CCOc1nc(N2CCOCC2)nc(-n2nnc(C(=O)OC)c2C)n1 1446088 GLRGTKIFRJGCFA-UHFFFAOYSA-N 349.351 -0.217 0 40 EBAB C[C@@H](On1c(S[C@H](C)C(N)=O)nc2ccccc2c1=O)C(N)=O 2395631 DGAULFYGFREVLP-HTQZYQBOSA-N 336.373 -0.335 0 40 EBAB CC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O 2597013 NWEGIYMHTZXVBP-OCCSQVGLSA-N 337.376 -0.396 0 40 EBAB CN(C(=O)N[C@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 5003865 MKXSXKZAVGMFPP-NEPJUHHUSA-N 338.451 -0.218 0 40 EBAB O=C1CC[C@H](C(=O)N2CSC[C@@H]2C(=O)NCc2ccncc2)N1 13609192 YJFHTLYMPLFMPE-VXGBXAGGSA-N 334.401 -0.122 0 40 EBAB CCc1noc(CCC(=O)N2CC(C(=O)N3CCN(C)CC3)C2)n1 19748688 SDBDESKOJHYYSV-UHFFFAOYSA-N 335.408 -0.203 0 40 EBAB O=S(=O)(c1ccccc1Cl)N1CCN(C[C@@H](O)CO)CC1 24602040 ZVOKMYPGUYPDTK-LLVKDONJSA-N 334.825 -0.001 0 40 EBAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(S(N)(=O)=O)CC1 69702332 MVNHWMGXPNTDFI-GFCCVEGCSA-N 331.369 -0.139 0 40 EBAB CC(=O)N1C[C@@H]2CN(C(=O)N3CCOCC3)CCN2[C@](C)(CO)C1 514288338 QBZMDCKSUWXVRI-HOCLYGCPSA-N 340.424 -0.962 0 40 EBAB biogenic,in-vitro CNC(=O)C[C@@H]1CN(C(=O)/C=C/CN2CCOCC2)C[C@@H]1OC 585290953 JJBLUZGUERMZOP-JKWAOEONSA-N 325.409 -0.516 0 40 EBAB C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCC[C@@](O)(CC(N)=O)C1 591643808 ANSRTURWMOPWRA-ZUZCIYMTSA-N 328.413 -0.299 0 40 EBAB COc1c(C(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)c(C)nn1C 1549669387 AJWHKUDBBOQLOZ-NEPJUHHUSA-N 333.396 -0.044 0 40 EBAB Cc1c(O)ccc2c(CC(=O)NCC(=O)NCC(=O)O)cc(=O)oc12 2098550 WWZFMOLQNXRERY-UHFFFAOYSA-N 348.311 -0.333 0 40 EBAB biogenic C[C@H](O)Cn1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C 4318085 KEWWQDHGLOGVBM-JTQLQIEISA-N 347.379 -0.497 0 40 EBAB O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)n1Cc1ccccc1 5537512 BQPMAFKIDWZUQO-MYPMTAMASA-N 336.319 -0.353 0 40 EBAB CCOC(=O)CNC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33435730 QCNJKCZCKQWRKY-OLZOCXBDSA-N 333.388 -0.053 0 40 EBAB CS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(N)=O)CC1 35269205 MCEDJNBROAQFMT-UHFFFAOYSA-N 340.405 -0.699 0 40 EBAB O=C(CCN1CCCS1(=O)=O)N1CCC[C@@H](n2cncn2)C1 75602558 LUNRBPFTFPBCNB-GFCCVEGCSA-N 327.410 -0.133 0 40 EBAB Cn1cc(C(=O)NCc2cn3c(n2)CN(S(C)(=O)=O)CC3)cn1 96059521 KIZABTBYQUTXMW-UHFFFAOYSA-N 338.393 -0.678 0 40 EBAB CS(=O)(=O)NCc1cnc2n1CCN(C(=O)NC1CC1)CC2 96197035 ZGYSMORXTPCDQE-UHFFFAOYSA-N 327.410 -0.338 0 40 EBAB CNC(=O)CCNS(=O)(=O)c1ccc(OCC(=O)NC)c(F)c1 226686577 PSFMBLDOZLHXMI-UHFFFAOYSA-N 347.368 -0.635 0 40 EBAB CCOC(=O)C[C@H](C(=O)OCC)c1c(C)n(C)c(=O)n(C)c1=O 3844377 VXHFWJYJVGGCBV-JTQLQIEISA-N 326.349 -0.008 0 40 EBAB biogenic C[C@H](O)CNC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 13626034 JWYHFFUFUXCZBU-NSHDSACASA-N 335.360 -0.406 0 40 EBAB CC[C@]1(c2ccc(NC(=O)C(=O)NCCO)cc2)CCC(=O)NC1=O 13733732 GIOPMCZZTYMEAM-QGZVFWFLSA-N 347.371 -0.182 0 40 EBAB COC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 33327150 YOHIDKWFDHPIEY-UHFFFAOYSA-N 339.329 -0.041 0 40 EBAB O=C(NCCO)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 56780235 UNEXQYWULIJZGK-UHFFFAOYSA-N 347.368 -0.040 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)o1 58044826 FZGDTXWERUQXRN-MRVPVSSYSA-N 336.391 -0.648 0 40 EBAB CC(=O)N1CCN(C(=O)CN2CCCC[C@H]2Cn2cncn2)CC1 69520996 SYSWMBBEVHKZOB-HNNXBMFYSA-N 334.424 -0.177 0 40 EBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CCCN2CCCC2)C1 257329228 XJAFOPVBYCIYFY-HNNXBMFYSA-N 338.452 -0.085 0 40 EBAB CS(=O)(=O)NC[C@]1(O)CCN(C(=O)Cc2cccs2)C[C@H]1O 257333319 YBBSZCGXHBRUOA-DGCLKSJQSA-N 348.446 -0.836 0 40 EBAB CN1CCN(C[C@]2(O)CN(C(=O)CCc3ccccc3)C[C@H]2O)CC1 585290607 DMAHONCAEWFHCS-MJGOQNOKSA-N 347.459 -0.199 0 40 EBAB CCN1CCN(C(=O)NCC2(OCCO)CCCC2)C(=O)C1=O 888107025 JNRFCJKXGPCYHE-UHFFFAOYSA-N 327.381 -0.292 0 40 EBAB CS(=O)(=O)N1CCO[C@@H]2CN(CC(=O)N3CCCC3)CC[C@@H]2C1 2055731751 ROACWMSJFLBRBR-ZIAGYGMSSA-N 345.465 -0.409 0 40 EBAB O=C(Cn1ccccc1=O)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1 2056224149 KNQRFQYBPXOEEQ-KBPBESRZSA-N 341.371 -0.246 0 40 EBAB CCOc1ccccc1C(=O)NCC(=O)OCc1nc(N)nc(N)n1 7083159 ZQGXWFGJOOJQRV-UHFFFAOYSA-N 346.347 -0.092 0 40 EBAB Cn1nnnc1SCC(=O)N1CCN(CCn2cccn2)CC1 62153590 ZDXCRELZWNYZSC-UHFFFAOYSA-N 336.425 -0.657 0 40 EBAB CC(C)c1nnc2n1C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)CC2 65539070 GNHNIUKZICNLPO-LLVKDONJSA-N 346.391 -0.607 0 40 EBAB COc1ccnc(N2CCN(C(=O)[C@H](C)S(C)(=O)=O)CC2)n1 69384276 OWNMMEBQHABHBT-JTQLQIEISA-N 328.394 -0.433 0 40 EBAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1 95116936 QBBYLACUVMZSGH-SNVBAGLBSA-N 330.318 -0.149 0 40 EBAB Cn1c(CN2CCC[C@H](C(=O)NCC3CC3)C2)cc(=O)n(C)c1=O 95949477 BELNKIDIHDZNQQ-ZDUSSCGKSA-N 334.420 -0.178 0 40 EBAB O=c1c2sccc2ncn1CCNS(=O)(=O)N1CCOCC1 238897650 REVGPMIXPMVRCG-UHFFFAOYSA-N 344.418 -0.375 0 40 EBAB COc1ncccc1C(=O)N1CC[C@@](O)(CN2CCN(C)CC2)C1 257236937 HEKGZIRTCGKOBB-QGZVFWFLSA-N 334.420 -0.085 0 40 EBAB Cc1cc(O)nc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 257259667 KZLCCRJPERLSPL-JTQLQIEISA-N 325.350 -0.024 0 40 EBAB CN(C)c1ccnc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 301677956 IKNJKAGDRDKIHU-UHFFFAOYSA-N 334.424 -0.477 0 40 EBAB NC(=O)COc1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1 888107148 ROHQCADJIBLOSM-UHFFFAOYSA-N 337.361 -0.612 0 40 EBAB NC(=O)CN1CCC(NC(=O)c2n[nH]c(=O)c3ccccc23)CC1 14482446 FBPSWEMCVDFPOX-UHFFFAOYSA-N 329.360 -0.397 0 40 EBAB COCCN1C[C@H](c2cc(O)nc(N3CCN(C)CC3)n2)CC1=O 19590102 XQTMSZUFSINJFO-GFCCVEGCSA-N 335.408 -0.104 0 40 EBAB COCCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCOCC1 22769494 ZNZTUJAVSBSAJP-ZDUSSCGKSA-N 339.392 -0.078 0 40 EBAB O=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cccc(O)c1 36359212 QVUDXQZNIYGDON-JTQLQIEISA-N 327.362 -0.183 0 40 EBAB Cc1cc(C)c(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1 37246009 KDKGGOXWRGAXIX-HSMHQDCBSA-N 326.345 -0.431 0 40 EBAB Cn1nccc1S(=O)(=O)N1CCNC(=O)C[C@H]1C(F)(F)F 241961412 USGXILBOSLPAPZ-ZETCQYMHSA-N 326.300 -0.138 0 40 EBAB CS(=O)(=O)NC[C@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 247545283 UINVGPGIXQCRKY-ZDUSSCGKSA-N 341.437 -0.589 0 40 EBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cc(C)nc(O)n2)C1 257237614 HHHOGYVTWJMUSC-NSHDSACASA-N 335.364 -0.843 0 40 EBAB CNC(=O)[C@H]1CN(C(=O)c2cscn2)CCN(S(C)(=O)=O)C1 257238904 HNAVUXHJTRJUEA-VIFPVBQESA-N 346.434 -0.777 0 40 EBAB Cn1nccc1C(=O)N1CCOC[C@@H]1c1[nH]ncc1S(C)(=O)=O 257248935 JFWGJHLYMDGNGB-SNVBAGLBSA-N 339.377 -0.240 0 40 EBAB Cn1cnc(S(=O)(=O)N2CCN(c3nccs3)C(=O)C2)c1 1565523121 YTDVEJRTINKYDD-UHFFFAOYSA-N 327.391 -0.086 0 40 EBAB O=C1CCCN1Cc1nnc2n1CCN(C(=O)C1CC(O)C1)CC2 1565545538 IETQUOUVFTZLPG-UHFFFAOYSA-N 333.392 -0.444 0 40 EBAB CN(C)c1nccc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1 1889078028 QYHYGZCGFUFZCX-UHFFFAOYSA-N 345.407 -0.733 0 40 EBAB OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@H]1O 4743786 VQYHBKUAZGTYDN-HGOUYRHRSA-N 331.126 -0.800 0 40 EBAB COc1ccc(NC(=O)C(=O)NCCNC(=O)c2ccncc2)cn1 40268239 ORYOGPAGLZPLRT-UHFFFAOYSA-N 343.343 -0.030 0 40 EBAB CCCn1nc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)ccc1=O 42070908 DHJLUNYNOVKEDM-LLVKDONJSA-N 342.421 -0.193 0 40 EBAB NC(=O)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1ccccc1 45036947 SUPGPKPKRPVZAC-ZDUSSCGKSA-N 325.390 -0.940 0 40 EBAB CC(C)CCN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 69919841 BRZLHJCDWCDAFR-AWEZNQCLSA-N 331.482 -0.047 0 40 EBAB CN(CC(=O)N1CCC[C@H](Oc2cnccn2)C1)S(C)(=O)=O 225472229 ZYCZTPNAJPTCQF-NSHDSACASA-N 328.394 -0.262 0 40 EBAB CC(C)(C(=O)NC[C@@]1(O)CCN(c2cnccn2)C1)n1cncn1 257328690 XGSJEQMUYNACHR-HNNXBMFYSA-N 331.380 -0.439 0 40 EBAB NC(=O)[C@@H]1CCC[C@H](C(=O)NCC2(O)CN(C(=O)C3CCC3)C2)C1 1046939983 QWSPRRPZMREAOL-OLZOCXBDSA-N 337.420 -0.232 0 40 EBAB CO[C@@]1(C)O[C@@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1 1083805671 KMOWZTQHFZIJJP-BPKMXRTBSA-N 348.304 -0.169 0 40 EBAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(N)=O)cc2)C1=O 5006769 CGKFELHTTNWNKC-IZZDOVSWSA-N 333.300 -0.384 0 40 EBAB Cn1nnc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21 12443939 STJIYFXMILDIOL-UHFFFAOYSA-N 342.315 -0.430 0 40 EBAB C[C@H](C(=O)NCc1ccc(N2CCN(C)CC2)nc1)S(C)(=O)=O 48125079 HZURSZCRFUCZHW-GFCCVEGCSA-N 340.449 -0.117 0 40 EBAB Cc1nnc(-c2ccc(NC(=O)C(=O)NCCNCCO)cc2)o1 49550339 JCTNRDPIDRWUQD-UHFFFAOYSA-N 333.348 -0.318 0 40 EBAB CCN(C(=O)CN1CCO[C@H](CN(C)C)C1)[C@H]1CCS(=O)(=O)C1 69840364 FWWKJURUDLGVHX-UONOGXRCSA-N 347.481 -0.716 0 40 EBAB C[C@@H]1CN(C(=O)Cn2nc3ccccn3c2=O)C[C@@H]1N1CCOCC1 76053480 YOFDSLWFGZGUHJ-KGLIPLIRSA-N 345.403 -0.325 0 40 EBAB CC(=O)NCC(=O)NCc1nnc2cc(-c3nc(C)no3)ccn12 225745852 JUVQAYMICSEJAJ-UHFFFAOYSA-N 329.320 -0.160 0 40 EBAB CNC(=O)[C@H]1COC2(CN(C(=O)COc3ccccc3)C2)CN1C 248091230 VKGVAGRLOPTPBR-CQSZACIVSA-N 333.388 -0.277 0 40 EBAB Cn1c(=O)ccn(CC(=O)N[C@@](C)(C(=O)O)c2ccccc2)c1=O 324364454 RVGRRGPMEMHYOR-MRXNPFEDSA-N 331.328 -0.337 0 40 EBAB O=C(c1ccnnc1)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1 575406424 PDLUUPVBLBEDQE-CQSZACIVSA-N 342.359 -0.271 0 40 EBAB C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)n1nc2c(cc1=O)CCC2 585150231 HALJAXTYJNPBPD-ONGXEEELSA-N 325.390 -0.404 0 40 EBAB CCOc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)cc1 4707819 UZTLXUVAPYOVFJ-OTJKEOIZSA-N 340.376 -0.559 0 40 EBAB NC(=O)c1cccc([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 5811921 QTPHDABYULBTRC-LNFKQOIKSA-N 333.233 -0.944 0 40 EBAB Cn1c(COC(=O)c2ccccc2NCCO)cc(=O)n(C)c1=O 10498030 DOWNEWMCPBQASH-UHFFFAOYSA-N 333.344 -0.155 0 40 EBAB CS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCc3nccn3C2)C1 65478684 WIRKIFNQSSKUBE-NWDGAFQWSA-N 326.422 -0.014 0 40 EBAB CC[C@@H](O)CN1CCN(C(=O)c2cnc3[nH]c(=O)[nH]c(=O)c3c2)CC1 72268909 UMWROCZDHLBVLQ-LLVKDONJSA-N 347.375 -0.860 0 40 EBAB CNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]2O1 96220008 XEHNJNKKJCUFFG-GMXVVIOVSA-N 325.390 -0.004 0 40 EBAB CNS(=O)(=O)c1ccccc1S(=O)(=O)NCc1nc(C)no1 225684146 KIMXBPAMQADVFU-UHFFFAOYSA-N 346.390 -0.235 0 40 EBAB O=C(Cn1ncccc1=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1 238852745 JQAGUOBOXBTJFY-STQMWFEESA-N 342.355 -0.595 0 40 EBAB Cc1noc(C2CN(C(=O)[C@]3(C)CN(S(C)(=O)=O)CCO3)C2)n1 257233727 GQLZBLGOWKQYCY-ZDUSSCGKSA-N 344.393 -0.646 0 40 EBAB O=C(O)CN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575421523 QYDVCMDSWCQKQX-MNOVXSKESA-N 344.414 -0.072 0 40 EBAB CC(C)NC(=O)c1noc2c1C[C@@H](NC(=O)CS(C)(=O)=O)CC2 2055745456 AYYVKIIGXPHXPE-VIFPVBQESA-N 343.405 -0.169 0 40 EBAB CNC(=O)[C@@H]1CN(S(=O)(=O)N2CCCC2)Cc2cn(C)nc21 19701213 QCWDDXQZZHTIQV-LLVKDONJSA-N 327.410 -0.594 0 40 EBAB C[C@H](CN1CCOCC1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O 40534374 NKLWPDFZQHGKBZ-CHWSQXEVSA-N 333.454 -0.363 0 40 EBAB COC[C@H](C)N(C)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 48251533 IVDHUVBWTCJYPZ-WDEREUQCSA-N 345.421 -0.355 0 40 EBAB Cc1ncsc1C(=O)NCCN1CCN(S(C)(=O)=O)CC1 65403133 HONPDKJGODVTCS-UHFFFAOYSA-N 332.451 -0.241 0 40 EBAB CCc1nnc(CN2CCN(C[C@@H](O)Cn3cccn3)CC2)n1C 71877507 WMFDRBBADNYIIQ-CQSZACIVSA-N 333.440 -0.247 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1 71881929 HPGVKRUWNGLKSF-GFCCVEGCSA-N 331.438 -0.939 0 40 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NC(=O)NC(=O)CCN1CCN(CC(=O)N2CCCCC2)CC1 22849514 VHXPTGMSIUTADS-UHFFFAOYSA-N 325.413 -0.799 0 40 EBAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1nnc2n1CCCCC2 44896793 MQSHYFOMFFDOAN-UHFFFAOYSA-N 346.391 -0.061 0 40 EBAB Cn1cnnc1[C@@H]1CCCN(C(=O)Nc2cnn(CC(N)=O)c2)C1 65518913 LORNJKJMSRCZQD-SNVBAGLBSA-N 332.368 -0.092 0 40 EBAB CS(=O)(=O)N1CCN(CCNC(=O)NCc2ccccn2)CC1 65575335 RMQPYRFEMAEARG-UHFFFAOYSA-N 341.437 -0.542 0 40 EBAB CCn1nc2c(cc1=O)CN(Cc1cc(=O)n(C)c(=O)n1C)CC2 72302229 APMOMTGPNOZDHW-UHFFFAOYSA-N 331.376 -0.781 0 40 EBAB CN1CCN(C[C@H](O)CN(C)CC(=O)N2CCCCCC2)CC1 95977312 LPAYVYCWDSSBGO-MRXNPFEDSA-N 326.485 -0.071 0 40 EBAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21 96065648 UZGRUGFOEJQYFM-HBNTYKKESA-N 326.378 -0.146 0 40 EBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@H]2O)CC1 257330923 XQPOFQHLDRZLRJ-JFIYKMOQSA-N 346.431 -0.204 0 40 EBAB O=S1(=O)C[C@@H](O)[C@H](NS(=O)(=O)c2cc(F)cc(Cl)c2)C1 585114722 UXAZAGXRZOXLQX-NXEZZACHSA-N 343.785 -0.085 0 40 EBAB Cn1c(NCCO)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 12340636 WSWNBVASRLGZQE-UHFFFAOYSA-N 329.360 -0.114 0 40 EBAB CC(C)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 14189882 UVIAXZNMJGHJPS-UHFFFAOYSA-N 342.421 -0.387 0 40 EBAB COCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCOCC1 22769327 FQRJCEWHCFHEQX-LBPRGKRZSA-N 325.365 -0.468 0 40 EBAB CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 23400597 BIUNMEXCOUTMBQ-UHFFFAOYSA-N 349.372 -0.229 0 40 EBAB COC(=O)CNC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 32096946 WRFTWAJDVBFCEQ-NSHDSACASA-N 333.344 -0.555 0 40 EBAB O=C(CN1C(=O)CNC1=O)N1CCC(c2nnc3n2CCC3)CC1 71823472 PNMGCGHFMZFDHD-UHFFFAOYSA-N 332.364 -0.518 0 40 EBAB C[C@@H](O)CN1CCN(C(=O)Cc2ccc(S(N)(=O)=O)s2)CC1 71871215 WVVPWMRKLNHYCQ-SNVBAGLBSA-N 347.462 -0.537 0 40 EBAB CCn1nnc2c1CCN(S(=O)(=O)c1cn(C)cn1)[C@H]2COC 96198479 MYBXQEVZNNDUPC-NSHDSACASA-N 340.409 -0.034 0 40 EBAB CC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253500830 NWZYTZHMCGWGOF-AYUZZZIASA-N 332.393 -0.461 0 40 EBAB biogenic,in-vitro CN(C)c1ncc(CN2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)cn1 257261998 LJPOAUGCGTZVIO-HUUCEWRRSA-N 342.403 -0.087 0 40 EBAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)NCCO 298235566 GUJQPXVFNBMNPV-UHFFFAOYSA-N 337.195 -0.164 0 40 EBAB CN(C)S(=O)(=O)N1CCC2(CC1)C[C@@H](N1CCOCC1)CO2 2055839582 UWKBOOVUKXLTLD-CYBMUJFWSA-N 333.454 -0.252 0 40 EBAB COc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O 4892655 BSPOZSHNEWJJNK-QRTUWBSPSA-N 327.333 -0.982 0 40 EBAB CC(=O)OC[C@@]1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5664184 RNYYDTIQDTUDOI-YIYPIFLZSA-N 348.304 -0.937 0 40 EBAB O=S(=O)(c1cccc(Cl)c1)N1CCN(C[C@H](O)CO)CC1 22357264 YDEMITCCHLEJQN-LBPRGKRZSA-N 334.825 -0.001 0 40 EBAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C)C(=O)O 35807186 MSFWLSGJKZIQDC-INTQDDNPSA-N 346.405 -0.264 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)CN2CCOCC2)n(C)c1 44940589 BLONQKZDQPLTHE-NSHDSACASA-N 344.437 -0.616 0 40 EBAB C[C@H](O)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1 58317045 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AWQUKGSFRUAVQO-QXKUPLGCSA-N 325.361 -0.811 0 40 EBAB O=C(O)CCC(=O)O[C@H]([C@@H]1CO1)[C@H](OC(=O)CCC(=O)O)[C@@H]1CO1 5157224 XIAXRHKFOAGSES-JIQLLMHVSA-N 346.288 -0.663 0 40 EBAB COCCNC(=O)[C@@H]1C[C@@H](c2cn(C)nc2C)NS(=O)(=O)N1C 12131507 PFSUUSZFWQGZLT-RYUDHWBXSA-N 345.425 -0.929 0 40 EBAB CCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCC)N1CCOCC1 20388163 LAPARRLKIPFHNV-LBPRGKRZSA-N 331.365 -0.007 0 40 EBAB C[C@@H](C(=O)NCc1ccc(N2CCOCC2)nc1)S(C)(=O)=O 48248382 XXKMMAILLJNPEY-NSHDSACASA-N 327.406 -0.033 0 40 EBAB O=S(=O)(NCCNC[C@]1(O)CCNC1)c1ccc(Cl)cc1 77344097 SGYGHLRUWABGKX-ZDUSSCGKSA-N 333.841 -0.068 0 40 EBAB C[C@H]1C[C@H]1C(=O)OCCN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1 78446236 FGTPMIYFYGNCHX-QWHCGFSZSA-N 348.403 -0.263 0 40 EBAB CCS(=O)(=O)N1CCN(C(=O)C(C)C)C[C@@]2(CC(=O)N(C)C2)C1 96036081 VVYOXYTYOAPUTD-HNNXBMFYSA-N 345.465 -0.015 0 40 EBAB CNC(=O)[C@H]1CN(C(C)=O)CCN(S(=O)(=O)C2CCCC2)C1 257231477 GGWFRDSAXLFKPP-LBPRGKRZSA-N 331.438 -0.215 0 40 EBAB CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)CCC(=O)O)[C@H]2O)CC1 257268597 MMJPXAUDEOWEGC-LALPHHSUSA-N 327.381 -0.977 0 40 EBAB CON(C)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 24454663 DHVQNFIMZODCKN-UHFFFAOYSA-N 327.362 -0.560 0 40 EBAB CN(C)S(=O)(=O)Nc1ccc(-n2nnc(C(=O)O)c2N)cc1 33435970 CELPBRBZGQENQQ-UHFFFAOYSA-N 326.338 -0.234 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H](C)N2CCN(C)CC2)CC1 71882235 GVPZMYHPAKDPPE-HZPDHXFCSA-N 342.484 -0.836 0 40 EBAB O=C(NCC(=O)N1CC[C@H](N2C(=O)COC2=O)C1)c1ccccc1 225701864 SGSDHKBQKRBWCR-LBPRGKRZSA-N 331.328 -0.004 0 40 EBAB Cn1nccc1C(=O)NCC[C@@H]1CCOC12CN(S(C)(=O)=O)C2 248035202 MIGZFWMRIONVHL-LLVKDONJSA-N 342.421 -0.410 0 40 EBAB CN(CCO)C[C@]1(O)CN(C(=O)CCc2ccccc2)CC[C@H]1O 585285702 LZMDOTYMZCPECN-AEFFLSMTSA-N 336.432 -0.132 0 40 EBAB Cn1c(=O)c2c(nc(NCCN)n2Cc2ccc(F)cc2)n(C)c1=O 12427889 GGWUAEZGENWWPV-UHFFFAOYSA-N 346.366 -0.008 0 40 EBAB biogenic C[C@H](C(N)=O)S(=O)(=O)Cc1cccc(S(=O)(=O)N(C)C)c1 32929535 XLCNTPUWBFBSNE-SECBINFHSA-N 334.419 -0.275 0 40 EBAB C[C@H](Cn1cccn1)NC(=O)NC1CCN(S(C)(=O)=O)CC1 45406780 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CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CC(CO)C2)c1 274649848 BUUGMISCHIIFQF-UHFFFAOYSA-N 334.419 -0.450 0 40 EBAB CN(C)CCOc1ccc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cc1 585285439 CWPDTIURHOKKJR-OAGGEKHMSA-N 338.404 -0.180 0 40 EBAB COc1ccccc1C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288060 ORBCNIGFIIXYAX-FMKPAKJESA-N 336.388 -0.426 0 40 EBAB CN(C)C(=O)CN1C(=O)CO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21 1614928234 BEFASDJZFZFGDO-GHMZBOCLSA-N 345.346 -0.442 0 40 EBAB CCSc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4723130 DGWWZVIRZLXJCZ-YRCUVVFSSA-N 327.366 -0.868 0 40 EBAB C[C@H]1Oc2ccc(NC(=O)CN3C(=O)COCC3=O)cc2N(C)C1=O 19658500 SSDMBPNPYNNALP-SECBINFHSA-N 347.327 -0.246 0 40 EBAB CC(C)CNC(=O)NC(=O)CN1CCCN(CC(=O)N(C)C)CC1 24676739 XMPKVRIKYRYTDU-UHFFFAOYSA-N 341.456 -0.436 0 40 EBAB COCCNC(=O)CNC(=O)CCn1cnc2ccccc2c1=O 36358710 XTRKSNPFNYEOQI-UHFFFAOYSA-N 332.360 -0.335 0 40 EBAB Cc1nnc2n1C[C@@H](NC(=O)Cn1nnc(-c3ccco3)n1)CC2 65554392 XPUNMPLNTNPZST-JTQLQIEISA-N 328.336 -0.036 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccn3)nn2)CC1 70641216 DJLGZYULQIOXCW-UHFFFAOYSA-N 336.377 -0.620 0 40 EBAB CCOC(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 77272353 FREAPVFREJJKCA-MEBFFEOJSA-N 327.333 -0.925 0 40 EBAB in-vitro Cc1ccc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)cn1 95999324 LKYBKRFNQANLMA-UHFFFAOYSA-N 325.390 -0.124 0 40 EBAB Cc1n[nH]c(SCCNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1 222557384 PRBDVYUWCLAZIJ-JTQLQIEISA-N 347.466 -0.007 0 40 EBAB O=C(Cn1ncccc1=O)NCc1nc(-c2ccc[nH]c2=O)no1 225804265 PVFMJIZOWPHHNI-UHFFFAOYSA-N 328.288 -0.702 0 40 EBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3cocn3)C2)CN1CC1CC1 247923771 CXHWHJNMWVJKHJ-CYBMUJFWSA-N 334.376 -0.274 0 40 EBAB Cn1nccc1CCC(=O)NC[C@]1(O)CCN(c2cnccn2)C1 257258424 KTTXVKNLZGEPEO-MRXNPFEDSA-N 330.392 -0.100 0 40 EBAB CNC(=O)[C@@H]1CN(C(=O)CCc2c(C)n[nH]c2C)CCN1C(C)=O 257323825 WLZHZPYJSCMDJD-AWEZNQCLSA-N 335.408 -0.236 0 40 EBAB CNC(=O)[C@@H]1CN(CC2(O)CCCCC2)CCN(S(C)(=O)=O)C1 257330001 XMJALVPIASGODN-CYBMUJFWSA-N 347.481 -0.379 0 40 EBAB CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(S(N)(=O)=O)s2)C1 566756169 XHFKTCIEZZAQLJ-SECBINFHSA-N 345.446 -0.077 0 40 EBAB CC(=O)N[C@@H]1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O 110245 KIRUWFGTSPCTNY-UHFFFAOYSA-N 348.384 -0.447 0 40 EBAB NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 36389877 JOZCMCCSGDWSPM-UHFFFAOYSA-N 341.389 -0.751 0 40 EBAB O=C(NCc1ccc(-n2cncn2)nc1)N[C@H]1CCS(=O)(=O)C1 40549249 RUTXUZRISDZNQA-NSHDSACASA-N 336.377 -0.351 0 40 EBAB Cn1cc(C(=O)NCc2nnc3ccc(N4CCCC4)nn23)nn1 238815991 BMFYOHLHQWWOCY-UHFFFAOYSA-N 327.352 -0.217 0 40 EBAB CCOc1nccn2c(CNC(=O)Cn3ncccc3=O)nnc12 238959890 YIMDREBFMGNING-UHFFFAOYSA-N 329.320 -0.604 0 40 EBAB CCN1CCN(C(=O)NC[C@]2(OCCO)CCSC2)C(=O)C1=O 1565519933 WEALANPKHSFZDM-CQSZACIVSA-N 345.421 -0.729 0 40 EBAB Cn1cnnc1CN1CCN(c2nccc(N3CCOCC3)n2)CC1 2087124875 SPAPLKLOJLRXKB-UHFFFAOYSA-N 344.423 -0.236 0 40 EBAB NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc3nnnn3n2)CC1 14855623 LPDFSAWMJVCAAZ-OAHLLOKOSA-N 338.375 -0.132 0 40 EBAB COc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1cnccn1)CC2 16850482 XGMMMBSGUMBKPJ-UHFFFAOYSA-N 343.343 -0.467 0 40 EBAB O=C(NCCCO)C(=O)NC[C@@H](c1ccco1)N1CCOCC1 22769374 VEDJGBRYASWEJT-LBPRGKRZSA-N 325.365 -0.732 0 40 EBAB C[C@H](O)c1cccc(S(=O)(=O)N2CCN([C@@H](C)C(N)=O)CC2)c1 24763957 UOPNETDAUDDQKD-RYUDHWBXSA-N 341.433 -0.080 0 40 EBAB CC(C)(O)[C@@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1 38928435 BCTBHOXCGJDKFZ-PLJUSGQGSA-N 332.393 -0.700 0 40 EBAB biogenic,in-vitro NC(=O)C(NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(N)=O 55274907 BQRXCHWWABXSSD-UHFFFAOYSA-N 335.295 -0.736 0 40 EBAB CS(=O)(=O)N1CCN(CCNC(=O)c2cc(C3CC3)[nH]n2)CC1 65409080 UJYUCQGOJOIZMM-UHFFFAOYSA-N 341.437 -0.406 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C(C)C)C2)CC1 75606581 NBQRQSKYDPDCPU-HUUCEWRRSA-N 341.452 -0.215 0 40 EBAB Cn1c(CN2CCO[C@H](CNc3cccnn3)C2)cc(=O)n(C)c1=O 78893974 LBDUXBYOPXZKNB-CYBMUJFWSA-N 346.391 -0.813 0 40 EBAB O=C(CN1CCN(Cc2n[nH]c(=O)[nH]2)CC1)NCc1ccccc1 92616751 XDPXYKJNZDPYDO-UHFFFAOYSA-N 330.392 -0.468 0 40 EBAB CO[C@H]1CN(C2CCN(S(C)(=O)=O)CC2)C[C@H]1CC(=O)N(C)C 585277142 FYEFOMYWTOJMIN-OCCSQVGLSA-N 347.481 -0.165 0 40 EBAB Cc1cc(N2CCOCC2)nc(N2CCN([C@H]3COC[C@H]3O)CC2)n1 2087122902 WLEYKRVAWNKZDT-LSDHHAIUSA-N 349.435 -0.497 0 40 EBAB O=c1nc(N2CCCCCCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 1582229 ZKJYRYTXAYBWGY-PMOUVXMZSA-N 339.392 -0.375 0 40 EBAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O 1731764 HGTVLMHRWVJWOV-ONGXEEELSA-N 337.332 -0.254 0 40 EBAB C[C@@H](Sc1nnc(N)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 3372042 QQGLXYNLCWEPSF-SCSAIBSYSA-N 342.406 -0.537 0 40 EBAB CC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1S[C@H]1N=C(N)NN1 100998420 CATQSCBLYQYPDS-ZANVPECISA-N 333.377 -0.709 0 40 EBAB Cn1nc(-c2cnccn2)cc1CNC(=O)CN1C(=O)CCC1=O 245020861 MKQQDDYOOFIWIN-UHFFFAOYSA-N 328.332 -0.358 0 40 EBAB O=C(c1cccc(-n2cnnc2)c1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257288607 PUXJIZWSMIUYAZ-HZPDHXFCSA-N 343.387 -0.215 0 40 EBAB CC(=O)N1CCN(C(=O)COc2cccc(F)c2)C[C@H](C(N)=O)C1 257317641 VKOZUFUMVFDCKH-GFCCVEGCSA-N 337.351 -0.003 0 40 EBAB O=C(CNC(=O)CNC(=O)c1cccs1)NC[C@H]1CCCO1 12790475 XFILRXARTAWCPY-SNVBAGLBSA-N 325.390 -0.111 0 40 EBAB O=C(CN1CCN(CCO)CC1)N1CCN(c2ccccn2)CC1 22817730 ASOKSGMKIONTQQ-UHFFFAOYSA-N 333.436 -0.660 0 40 EBAB CS(=O)(=O)N1CCC(NC(=O)C2CCN(C(N)=O)CC2)CC1 65593273 LWDZEXIELQODAN-UHFFFAOYSA-N 332.426 -0.683 0 40 EBAB CCN1C[C@@H](C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)CC1=O 65612376 BBNXIMYPNZSTOW-RYUDHWBXSA-N 331.438 -0.357 0 40 EBAB COCC(=O)N1CCN(C(=O)NC(C)C)C[C@@]2(CNC(=O)C2)C1 96036021 KXENAWNFRSLQDF-HNNXBMFYSA-N 326.397 -0.599 0 40 EBAB COCC(=O)N1CCC2(CC1)O[C@H](C(=O)N(C)C)Cn1ccnc12 96144839 WRYKRBZMDGJIDE-LBPRGKRZSA-N 336.392 -0.166 0 40 EBAB O=S1(=O)C[C@H]2SC(=S)N([C@@H]3CCS(=O)(=O)C3)[C@H]2C1 101042009 DBENEADLWSFRQB-GJMOJQLCSA-N 327.474 -0.327 0 40 EBAB CC(=O)Nc1nnc(S(=O)(=O)NCCCN2CCOCC2)s1 223459163 OHWXMFHNFGODGQ-UHFFFAOYSA-N 349.438 -0.503 0 40 EBAB CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 247925441 DGTZDQLJKGOBDZ-ZTVLKNOQSA-N 344.364 -0.755 0 40 EBAB Cn1cccc1C(=O)N1Cc2cncn2[C@@H](CNS(C)(=O)=O)C1 248129325 MQNFWXAYDPYRQU-LBPRGKRZSA-N 337.405 -0.032 0 40 EBAB O=C(CCN1CCOCC1)NC[C@]1(O)CCN(c2ncccn2)C1 257300209 RTJUSJKLVUMLRL-MRXNPFEDSA-N 335.408 -0.744 0 40 EBAB Cn1cc(CN2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)cn1 257343351 ZSOBCQCIXHQMSS-KBPBESRZSA-N 328.438 -0.219 0 40 EBAB O=C1C[C@@H](C(=O)N2C[C@H]3[C@H](NC(=O)CCc4cn[nH]c4)[C@H]3C2)CCN1 1526194143 UYCYMFZVHBJCQY-BCUIYNNISA-N 345.403 -0.559 0 40 EBAB CN1CCN(C(=O)[C@@H]2C[C@H]3CN(C(=O)[C@H]4[C@H]5COC[C@H]54)C[C@H]2O3)CC1 1565548721 HUSZGRQXOREKRN-PRFSMCDRSA-N 349.431 -0.731 0 40 EBAB CC(C)Sc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4706004 MBJYKQQZYBSIPD-CIPNSKCISA-N 341.393 -0.480 0 40 EBAB Cn1c(=O)c2c(ncn2CCC(=O)Nc2ncccc2O)n(C)c1=O 9338161 FNACURGEFRVMRF-UHFFFAOYSA-N 344.331 -0.437 0 40 EBAB NC(=O)[C@H]1CC(=O)N(c2cccc(N3C[C@H](C(N)=O)CC3=O)c2)C1 45953665 ZBQAXVIFZHAXMC-AOOOYVTPSA-N 330.344 -0.637 0 40 EBAB COCCN1CCCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 48251585 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ZIFUYEXLWWWFLD-GFCCVEGCSA-N 342.355 -0.031 0 40 EBAB CC(=O)NCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1cnn(C)c1 96200964 GRVBRCIOFDNYSN-CVEARBPZSA-N 349.435 -0.600 0 40 EBAB CS(=O)(=O)N1C[C@H]2OC[C@@H](CC(=O)Nc3cnccn3)[C@H]2C1 96218949 GTBRUNUYZLCPPV-GMTAPVOTSA-N 326.378 -0.288 0 40 EBAB CN(C)C(=O)[C@H]1CN(c2ncccn2)CCN(S(C)(=O)=O)C1 257341507 ZKPSVGNEQFCLAL-NSHDSACASA-N 327.410 -0.737 0 40 EBAB CS(=O)(=O)N1C[C@H]2OC[C@H](CNC(=O)c3cccnc3)[C@H]2C1 306136843 QEVVIHDOACPUBZ-YNEHKIRRSA-N 325.390 -0.282 0 40 EBAB COc1cc(N2C[C@H]3OC[C@@H](CNS(C)(=O)=O)[C@H]3C2)ncn1 306138578 SAZKCPYJPHZJAF-GMTAPVOTSA-N 328.394 -0.514 0 40 EBAB CNC(=O)C[C@@H]1CN(C(=O)CN2CCN(C(C)C)CC2)C[C@@H]1OC 1615085406 LIXDBRPCYBMHRW-CABCVRRESA-N 340.468 -0.378 0 40 EBAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N1CCOCC1 3359532 GSJPSODQNGSVHC-UHFFFAOYSA-N 331.328 -0.164 0 40 EBAB CC1(C)O[C@@H]2O[C@@H](C(=O)NCCCO)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 4855127 CDBBCNYRIPMPAE-CJJWORHMSA-N 331.365 -0.119 0 40 EBAB CC(C)=CC[C@H](O)/C(C)=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15120387 PBPYEEMQIFDGSQ-WAGIHMKTSA-N 332.393 -0.534 0 40 EBAB Cn1c(=O)c2ccc(C(=O)Nc3ncccc3O)nc2n(C)c1=O 24573003 DJKKYFMALOZNJD-UHFFFAOYSA-N 327.300 -0.015 0 40 EBAB CSc1nc2nc(C)c(CC(=O)N3CCNC(=O)C3)c(C)n2n1 28631022 BIDYDYDHJIPXDD-UHFFFAOYSA-N 334.405 -0.036 0 40 EBAB CNS(=O)(=O)c1ccc(CNC(=O)C2=NN(C)C(=O)CC2)cc1 40498984 MMYUPWCIXKGNDU-UHFFFAOYSA-N 338.389 -0.181 0 40 EBAB CN(Cc1cnn(-c2ccccc2)n1)C(=O)C[C@H]1NC(=O)NC1=O 46831318 NLKCXISDZOQWFL-GFCCVEGCSA-N 328.332 -0.176 0 40 EBAB CCN1C[C@H](C(=O)NCCNS(=O)(=O)c2ccccc2)CC1=O 65423118 PXSDXWDHNSOCSL-GFCCVEGCSA-N 339.417 -0.051 0 40 EBAB C[C@@H](O)CN1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 75602821 AWZZCNMXPLMHDZ-GFCCVEGCSA-N 330.388 -0.009 0 40 EBAB O=C(NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O)c1cccs1 77264191 VDITVVSTXGJFLL-BZPMIXESSA-N 325.434 -0.052 0 40 EBAB biogenic,in-vitro CCN(CC)C[C@@H](O)CN1CCN(S(=O)(=O)N2CCCC2)CC1 89967919 BKNANWYXPYNTHJ-OAHLLOKOSA-N 348.513 -0.353 0 40 EBAB CN(C)CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2nnn(C)c21 96068819 BBSPBFOFKZQRSH-CYBMUJFWSA-N 345.407 -0.077 0 40 EBAB CS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1 96229484 YHDMWNYJXITGBQ-CYBMUJFWSA-N 328.394 -0.656 0 40 EBAB Cc1cc(=O)n(CC(=O)N2CC(Oc3ccnc(C(N)=O)c3)C2)cn1 1889139393 YWNVUAKIDZCMSA-UHFFFAOYSA-N 343.343 -0.665 0 40 EBAB O=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 4877564 SNKQPKSLQPSSDH-TXRROPDSSA-N 346.137 -0.901 0 40 EBAB CC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 35455293 NWZYTZHMCGWGOF-GJHPJATBSA-N 332.393 -0.461 0 40 EBAB biogenic,in-vitro CCn1cc(NC(=O)C2CCN(S(N)(=O)=O)CC2)ccc1=O 47230272 GYMROMOKIPVEIM-UHFFFAOYSA-N 328.394 -0.278 0 40 EBAB CCNC(=O)NC(=O)CN1CCCC[C@@H]1C(=O)N1CCOCC1 66893398 HEYCPXAFRGMSEL-GFCCVEGCSA-N 326.397 -0.455 0 40 EBAB CC(C)(C)[C@@H](O)CN1CCN(C[C@H](O)CN2CCOCC2)CC1 69627985 IHJGOEZEMOGULE-HOTGVXAUSA-N 329.485 -0.296 0 40 EBAB Cn1cc(CN2CCc3ncc(CNS(C)(=O)=O)n3CC2)cn1 96197018 SVSPVSRLCBSDIA-UHFFFAOYSA-N 338.437 -0.276 0 40 EBAB Cc1cn([C@@H]2CN(C(=O)/C=C/C(=O)O)CC[C@@]2(C)O)c(O)nc1=O 257265415 LYOLZKSQBZVULN-TTWWHIFPSA-N 337.332 -0.577 0 40 EBAB CNC(=O)c1cc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]2CCOC2)cn1C 547879811 HZCXVXLEBWIIPS-KCJUWKMLSA-N 345.377 -0.847 0 40 EBAB COCCNC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C(C)(C)C)nn1 1549161454 LAPJVACEJGGTPL-DMDPSCGWSA-N 341.412 -0.351 0 40 EBAB CN(C)C(=O)CN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565547268 HUWSDMNPYIGSJZ-GGAZOKNXSA-N 335.404 -0.726 0 40 EBAB CNC(=O)C1CCN(CC(=O)N2CCN(c3ncccn3)CC2)CC1 12334789 LORHYPDUACOGHP-UHFFFAOYSA-N 346.435 -0.417 0 40 EBAB CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)C1CCCC1 20464920 IAMLSXWCKDCAST-FXUDXRNXSA-N 343.468 -0.725 0 40 EBAB biogenic,in-vitro Cn1c(=O)c2c(NCCCN3CCOCC3)ccnc2n(C)c1=O 22767787 QSTCCFLOEJGKHA-UHFFFAOYSA-N 333.392 -0.234 0 40 EBAB C[C@H](Nc1cccc2c1CCN(S(C)(=O)=O)C2)C(=O)NC(N)=O 58332834 WNLQAOFJFKMFOP-VIFPVBQESA-N 340.405 0.000 0 40 EBAB Cn1ccnc1CN1CC[C@@]2(COCCN(S(C)(=O)=O)C2)C1 96202091 IBGAFWOVSURBHP-CQSZACIVSA-N 328.438 -0.096 0 40 EBAB CC(=O)O[C@@H]1SC[C@]23[C@@H]4[C@H]5[C@H]6[C@H](n7c(=O)n(C)c(=O)n74)[C@]12[C@H]3[C@@H]65 104284287 PFQSZGZIWCQOPR-HXABGXPYSA-N 333.369 -0.428 0 40 EBAB CC(C)[C@@H]1N[Sn]2(N[C@@H](C(C)C)C(=O)O2)OC1=O 196001483 MXSKJNDJUGCBMH-SCGRZTRASA-L 348.975 -0.236 0 40 EBAB CS(=O)(=O)NC[C@]1(O)CN(Cc2ccc3cc[nH]c3c2)C[C@H]1O 257321089 WAAYQRORZAJGHF-CABCVRRESA-N 339.417 -0.375 0 40 EBAB Cc1ccc2oc(=O)n(CCC(=O)N3CCN(C)[C@@H](C(N)=O)C3)c2c1 257338916 YZKVDLNFYNLGBL-CYBMUJFWSA-N 346.387 -0.079 0 40 EBAB CCc1nc(S/C(=C/C2C(=O)NC(=O)NC2=O)C(=O)O)n[nH]1 408631360 HYBRNOYQEMZSQU-HWKANZROSA-N 325.306 -0.590 0 40 EBAB O=S1(=O)CC[C@H](OCCOCCO[C@H]2CCS(=O)(=O)C2)C1 5612974 DSGSXJGUAOTSTK-RYUDHWBXSA-N 342.435 -0.590 0 40 EBAB Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N2CCOCC2)n1 9037166 PUBDRIVLPFPQBG-UHFFFAOYSA-N 346.347 -0.630 0 40 EBAB CN(C)CCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 13647011 UBFNNSDJGFMAIG-UHFFFAOYSA-N 343.405 -0.141 0 40 EBAB CC(=O)N1CCCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CC1 27565488 VIHXSZNHTSHMPZ-UHFFFAOYSA-N 349.391 -0.809 0 40 EBAB COC(=O)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 33330687 WRTZAFNRVNMSRW-UHFFFAOYSA-N 325.302 -0.349 0 40 EBAB Cn1c(N)c(C(=O)COC(=O)c2ccc(N)cc2)c(=O)n(C)c1=O 34894827 KUGBJVLSULQWRZ-UHFFFAOYSA-N 332.316 -0.712 0 40 EBAB CN(C)C(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 58358006 PYAIZMMZEGNERF-RYUDHWBXSA-N 331.438 -0.263 0 40 EBAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NCCn1ccnc1 65449199 GGVCNIODICXXES-LBPRGKRZSA-N 329.426 -0.004 0 40 EBAB COC(=O)[C@@H]1CCCN1CC(=O)NCc1ccc(OCC(N)=O)cc1 69655874 DKOGUZRGJBLOOS-AWEZNQCLSA-N 349.387 -0.196 0 40 EBAB CNC(=O)CCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O 75123983 QQVGGCZCZNGEBA-UHFFFAOYSA-N 329.360 -0.065 0 40 EBAB CN(C)S(=O)(=O)N1CC(n2cc(CN3CCCC3=O)nn2)C1 225633748 MWBHRLJBFYPUOD-UHFFFAOYSA-N 328.398 -0.936 0 40 EBAB COCCC(=O)N1Cc2ccnn2C[C@H](CCNS(C)(=O)=O)C1 247530069 OLFVCBTXZNKWGE-GFCCVEGCSA-N 344.437 -0.183 0 40 EBAB CN(C)c1cc(N2CC[C@](O)(CNC(=O)Cn3ccnc3)C2)ncn1 257219340 DGLPGAREGCWFTD-INIZCTEOSA-N 345.407 -0.503 0 40 EBAB O=C(c1cc[nH]n1)N1CC[C@H]2OCC[C@@]2(C(=O)N2CCOCC2)C1 1565545900 NXFZVVGKIOZPHK-CZUORRHYSA-N 334.376 -0.110 0 40 EBAB COCCN1C(=O)CC[C@H]1c1nc(CNS(=O)(=O)C2CC2)no1 1775963803 DLCMHGDXWIPFEE-JTQLQIEISA-N 344.393 -0.039 0 40 EBAB biogenic,in-vitro CC(C)N1C[C@]2(CCN(C(=O)CN3CCOCC3)C2)COCC1=O 2037985391 IJFPRQKOYVZCJW-QGZVFWFLSA-N 339.436 -0.196 0 40 EBAB COCCNC(=O)[C@H]1CCc2c(C(=O)N3CCOCC3)ncn2C1 2055771800 ZPTAPPIWPPINIS-LBPRGKRZSA-N 336.392 -0.320 0 40 EBAB Cn1ncnc1CN1CCN(c2ccc(N3CCOCC3)nn2)CC1 2086882993 NTHXKCYGTSSZGP-UHFFFAOYSA-N 344.423 -0.236 0 40 EBAB COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N(C)Cc1ccc(C)o1 21576863 ZRLDCIGTFOULLX-CYBMUJFWSA-N 337.376 -0.090 0 40 EBAB COc1cc(C)c([C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)cc1OC 48447661 GROBYANIOSFSAC-MRVPVSSYSA-N 338.364 -0.288 0 40 EBAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCS(=O)(=O)CC1 57794108 DTNCCNSOXLCUID-NSHDSACASA-N 346.430 -0.390 0 40 EBAB CN(C)C(=O)N1CCC(C(=O)NCCN2CCCS2(=O)=O)CC1 65422445 NCOWNJBOUPPKAP-UHFFFAOYSA-N 346.453 -0.468 0 40 EBAB CC(C)(C)[C@H](O)CN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 71864122 SHSGNMJXNPCAHS-QWHCGFSZSA-N 332.466 -0.028 0 40 EBAB CN(C)CC(=O)N1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1 76840561 KZGJXLHPWXDFNI-UHFFFAOYSA-N 345.403 -0.438 0 40 EBAB CCS(=O)(=O)NCCNC(=O)N[C@H]1c2ccccc2C[C@@H]1O 95351271 VDQMXXBJIISKRS-STQMWFEESA-N 327.406 -0.117 0 40 EBAB C[C@H](O)CNS(=O)(=O)C[C@@H]1CN(C(=O)c2cccs2)CCO1 521397018 JMUPEJIDPUAJMO-QWRGUYRKSA-N 348.446 -0.111 0 40 EBAB CC(=O)N1CCC[C@@]1(CO)CC(=O)N1CCN(c2cnccn2)CC1 585280486 OOYDYIWJKSCAAE-KRWDZBQOSA-N 347.419 -0.111 0 40 EBAB C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 2560874 FDSPJMDEWGLXKT-JQWIXIFHSA-N 349.391 -0.362 0 40 EBAB O=C(Nn1cnnc1S)C1CCN(c2ccc3nncn3n2)CC1 30564106 VCJWVKFFDSTADL-UHFFFAOYSA-N 345.392 -0.009 0 40 EBAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1nc(C(=O)O)cs1 90932444 KVGCGROILCODJN-MRVPVSSYSA-N 333.391 -0.119 0 40 EBAB COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@H]1[C@H]3O[C@H]([C@@H]21)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]31 104044104 XKIWFEWELBWSBD-HFNNIGEVSA-N 346.335 -0.007 0 40 EBAB Cc1ccc(O[C@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)nn1 225463298 XBSBGLMYIQWQSH-JTQLQIEISA-N 331.332 -0.155 0 40 EBAB CNC(=O)[C@H]1CN(Cc2csc(C)n2)CCN(S(C)(=O)=O)C1 257241359 HXTZTDCNFGKTJN-NSHDSACASA-N 346.478 -0.109 0 40 EBAB Cc1cc(O[C@H]2CCN(C(=O)CN(C)S(C)(=O)=O)C2)nc(C)n1 585147358 JEYMWFMTUJWZIR-LBPRGKRZSA-N 342.421 -0.035 0 40 EBAB Cn1cnc(C(=O)N2CC3(C2)CN(C(=O)C2CC2)c2nccnc23)n1 1565555889 ISRKSISYCMDEKB-UHFFFAOYSA-N 339.359 -0.245 0 40 EBAB COCCN1CCCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 48331965 KRZXKHMZVUKBPK-CQSZACIVSA-N 347.481 -0.161 0 40 EBAB CCn1ccnc1CN1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 69417943 UVAXOCWTXMAPSJ-UHFFFAOYSA-N 346.435 -0.382 0 40 EBAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCc3c(ncn3C)C2)C1=O 72267662 DUBKPDPBDDMAEJ-HNNXBMFYSA-N 334.380 -0.470 0 40 EBAB CC(C)=CC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 75141672 LOKZTFVUSNASLS-ZDUSSCGKSA-N 343.449 -0.600 0 40 EBAB CN1CCO[C@@H](C(=O)N2CCN(C3(C(N)=O)CCCCC3)CC2)C1 81385825 CGADUYRZJVFFTK-CQSZACIVSA-N 338.452 -0.351 0 40 EBAB Cc1nccn1CC(=O)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257209029 BORBCGIYINMSCF-MLGOLLRUSA-N 347.375 -0.322 0 40 EBAB CC(C)c1noc(CCC(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1 257324971 WQZCUEBWUKEPOT-NXEZZACHSA-N 346.409 -0.754 0 40 EBAB COc1ccc(C(=O)CN(C)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC 575424126 SDGQBGHQXZBMSN-DGCLKSJQSA-N 343.401 -0.024 0 40 EBAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)cnc21 29567690 DXZMJLSHFDFNEF-UHFFFAOYSA-N 345.359 -0.558 0 40 EBAB NC(=O)CN1CCC(NC(=O)c2ccnc(-n3cncn3)c2)CC1 54705081 RYNHXGUOTKLDCP-UHFFFAOYSA-N 329.364 -0.658 0 40 EBAB CCc1nnc2n1CCN(C(=O)Cn1nnc3ccccc3c1=O)C2 69483769 JBKVTJRSFFNUAS-UHFFFAOYSA-N 339.359 -0.012 0 40 EBAB Cn1nnc(-c2ccc(OCC(=O)NCCN3CCOCC3)cc2)n1 96231737 LHPIPSRYJPSXTR-UHFFFAOYSA-N 346.391 -0.296 0 40 EBAB CC(=O)OC[C@H]1OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 137072947 BWFISYIJSZXAOV-FVCCEPFGSA-N 346.288 -0.730 0 40 EBAB CNC(=O)[C@H]1COC2(CN1CC1CC1)CN(S(=O)(=O)C1CC1)C2 585109462 RENMWBHWRNKYJH-CYBMUJFWSA-N 343.449 -0.610 0 40 EBAB O=C(Cc1ccc(F)cc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287730 CTHFQXVPCLSOMG-INMHGKMJSA-N 338.379 -0.367 0 40 EBAB CN1CC[C@H](C(=O)N2CC[C@]3(CCN(Cc4nnn(C)n4)C3)C2)C1 1041828394 AFERTYLVYCDRHY-BBRMVZONSA-N 333.440 -0.414 0 40 EBAB CCN1C[C@]2(COCCN(C(=O)CC3(O)CCC3)C2)OCC1=O 1565546706 DLDFPQYSOPXXRP-INIZCTEOSA-N 326.393 -0.232 0 40 EBAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(N)n(C)c(=O)n(C)c1=O 525533 APMXHHRCTJKORD-LLVKDONJSA-N 347.327 -0.057 0 40 EBAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO 5411631 CWDCPXJHSNQEOB-GWOFURMSSA-N 339.266 -0.920 0 40 EBAB CNS(=O)(=O)c1cccc(S(=O)(=O)N[C@H]2CC(=O)N(C)C2)c1 58294286 DAEXAZYJJQCVJW-VIFPVBQESA-N 347.418 -0.896 0 40 EBAB Cc1cnn(C[C@@H]2CCCN2CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 69969573 JBNWCPRPMLYTDC-KGLIPLIRSA-N 340.449 -0.041 0 40 EBAB CN(C)S(=O)(=O)N1CC2(CC[C@H](CN3CCCC3=O)CO2)C1 247977051 WJNIRDWXVDRWLB-GFCCVEGCSA-N 331.438 -0.104 0 40 EBAB COCCNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)CN1C 575406697 QMZKLSRQVAVRMZ-XQQFMLRXSA-N 325.409 -0.683 0 40 EBAB C[C@@]1(C(=O)N[C@H]2CC23CCN(CC(=O)NC2CC2)CC3)CCNC1=O 1016825715 LFKVPJRLCPRWJQ-SUMWQHHRSA-N 348.447 -0.238 0 40 EBAB O=C([C@H]1CN(c2ccc3nncn3n2)CCO1)N1CCSCC1 1889119584 PMWYODBXFJBOQR-LLVKDONJSA-N 334.405 -0.095 0 40 EBAB CCOc1ccnc2c1c(=O)n(CC(=O)N1CCOCC1)c(=O)n2C 9649341 NGXOMRAPSQHVDJ-UHFFFAOYSA-N 348.359 -0.647 0 40 EBAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1NC(=O)NC1=O 12748337 HPDHZGCXZFLIRV-SNVBAGLBSA-N 329.316 -0.520 0 40 EBAB C[C@@H](NC(=O)C1CCCC1)C(=O)N1CCN(S(C)(=O)=O)CC1 48293269 UXZBWIXLRVKEJP-LLVKDONJSA-N 331.438 -0.215 0 40 EBAB CC(C)[C@H]1C(=O)NCCN1S(=O)(=O)c1cc(C(N)=O)n(C)c1 65548050 JEFIMWSKQMEVKK-NSHDSACASA-N 328.394 -0.731 0 40 EBAB O=C(CN1C(=O)[C@@H]2CCCN2C1=O)N1CCN(C(=O)C2CC2)CC1 78552114 SEAZACJTHXHNBK-LBPRGKRZSA-N 334.376 -0.506 0 40 EBAB 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NC(=O)C(NC(=O)c1cc2cc(Br)ccc2[nH]1)C(N)=O 44370551 HSSQOUVMVHAWCK-UHFFFAOYSA-N 339.149 -0.001 0 40 EBAB Cc1noc([C@H](C)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)n1 69558923 MJYBZIIUTFOCRB-JTQLQIEISA-N 335.364 -0.268 0 40 EBAB COC(=O)CN(CCN1CCOCC1)C(=O)CCN1CCOC1=O 72277527 UYOCATFZKONWDH-UHFFFAOYSA-N 343.380 -0.838 0 40 EBAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CN)[C@@H](O)[C@H]3O2)cc1 225512615 OKPWWUTWLBLNML-SZVRAQGESA-N 336.388 -0.054 0 40 EBAB biogenic,in-vitro CN(C)C(=O)[C@@H]1CN(Cc2nccs2)CCN(S(C)(=O)=O)C1 257303568 SHSIHLFVZTYHKP-LLVKDONJSA-N 346.478 -0.075 0 40 EBAB COCCNC(=O)c1nnc2n1C[C@@H]1CN(C(=O)C3CC3)C[C@@H]1C2 306138552 SANOQFREPPZVAJ-RYUDHWBXSA-N 333.392 -0.305 0 40 EBAB O=C(NC[C@H]1CO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]12)c1cnccn1 585094057 SKFYKWUFBVDNGQ-MISXGVKJSA-N 342.359 -0.283 0 40 EBAB CN1C[C@]2(COCC1=O)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C[C@H]2N(C)C 1565547139 FUYVCTXPQNYOQQ-JINKPPJBSA-N 337.420 -0.874 0 40 EBAB CN(C)C(=O)CN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 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CC(=O)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12 96243719 FCBFBNULWPSNNI-CQSZACIVSA-N 348.403 -0.022 0 40 EBAB CCC(=O)N1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1 257335853 YMEFFXLQCMEDPR-QLJPJBMISA-N 349.391 -0.632 0 40 EBAB CC(=O)CCn1c(=O)n(CCC(C)=O)c(=O)n(CCC(C)=O)c1=O 198571 VLLPCTCOGQTVKO-UHFFFAOYSA-N 339.348 -0.891 0 40 EBAB CS(=O)(=O)NC[C@H]1O[C@@H](CC(=O)Nc2ccccc2)[C@H](O)[C@@H]1O 8624521 IFJNPLDCSHHJNE-UZGDPCLZSA-N 344.389 -0.946 0 40 EBAB biogenic,in-vitro CCn1nccc1C(=O)N1CCO[C@@](C)(C(=O)N2CCOCC2)C1 19746836 OJKLIWRIWOANDH-MRXNPFEDSA-N 336.392 -0.007 0 40 EBAB COC[C@H](C)NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C 24753100 HIOIWKYOEVIQII-JTQLQIEISA-N 337.380 -0.635 0 40 EBAB CCNC(=O)CN(CC)CCC(=O)N1CCN(c2ncccn2)CC1 26923486 YEWIDIOOMSTCGM-UHFFFAOYSA-N 348.451 -0.027 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)NCCCn2cccn2)n(C)c1 30167404 AOOUKNNKTFVFRI-UHFFFAOYSA-N 325.394 -0.050 0 40 EBAB COc1ccnc(N2CCN([C@H](C)C(=O)N3CCOCC3)CC2)n1 49981531 BBUNBLWONXXYDS-CYBMUJFWSA-N 335.408 -0.146 0 40 EBAB 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CCN=c1ccnc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)[nH]1 1889102702 WZIZRTKDGDFILL-UHFFFAOYSA-N 331.380 -0.544 0 40 EBAB Nc1ncnc2c1nc(-c1ccccc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 1582059 VPKLCUYVISQZJY-QMABLASFSA-N 343.343 -0.313 0 40 EBAB in-vitro O=C(Cn1cnc2c(cnn2CCO)c1=O)NCCc1ccccc1 4940519 ANOIIXWAFCIMHV-UHFFFAOYSA-N 341.371 -0.056 0 40 EBAB Nc1nc(N)nc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)n1 8327125 UNIDLKIZRGJIIN-OAHLLOKOSA-N 341.331 -0.234 0 40 EBAB CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 35455288 NWZYTZHMCGWGOF-CRMXHZOOSA-N 332.393 -0.461 0 40 EBAB biogenic,in-vitro O=C(NCc1ccoc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 45835989 ZJMNPCBCGKBMPC-NWDGAFQWSA-N 326.374 -0.069 0 40 EBAB Cc1c(C(=O)N2CC[C@H](C(N)=O)C2)cnn1[C@H]1CCS(=O)(=O)C1 71815206 GPUDPKIYGMBTSJ-QWRGUYRKSA-N 340.405 -0.501 0 40 EBAB CN1CCN(Cc2c[nH]cn2)C[C@]12CCC(=O)N(CC(=O)O)CC2 107667153 UDTLPKKBVZUECG-MRXNPFEDSA-N 335.408 -0.007 0 40 EBAB C[C@@]1(O)C[C@@H]2CNCC[C@@H]2OC[C@H]1n1cnc2c(N)nc(N)nc21 257252363 JUOGKOSWJWRUKL-DRNSDYETSA-N 333.396 -0.319 0 40 EBAB CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)CC1 257275776 NQVCWHCCZMTQOV-BZUAXINKSA-N 339.436 -0.415 0 40 EBAB COc1ccc(C)cc1S(=O)(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1O 575420504 CIWWLTVNVTZIOZ-GHMZBOCLSA-N 349.430 -0.218 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCN(CCO)C2)cn1 585087718 KPTGVWGOSOKAKC-GFCCVEGCSA-N 342.421 -0.824 0 40 EBAB Cc1cccc(OC[C@H](O)Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 6442914 FJKXIGZFUYRJRE-SNVBAGLBSA-N 345.359 -0.246 0 40 EBAB O=S1(=O)C[C@H](O)[C@@H](N(CCO)C(=S)Nc2ccccc2)C1 13865179 AAEKMTGQUDBXAI-RYUDHWBXSA-N 330.431 -0.164 0 40 EBAB C[C@H](C(=O)N1CCN(CCO)CC1)N1C(=O)c2ccccc2C1=O 20102271 DHVSUPFDGIRCHJ-GFCCVEGCSA-N 331.372 -0.192 0 40 EBAB CCCNC(=O)[C@H](C)NC(=O)Cc1c(C)nc2nc(N)nn2c1C 32845425 SIUCEAMIKRHKRK-VIFPVBQESA-N 333.396 -0.103 0 40 EBAB CN(C)C(=O)CN(C)S(=O)(=O)[C@H]1CS(=O)(=O)c2ccccc21 58406913 JNZDXZPRHPXJJU-LBPRGKRZSA-N 346.430 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346.391 -0.195 0 40 EBAB COC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)c1cnc2ccccc2n1 1703501 IIMRXWLPYCDVQS-ZANVPECISA-N 346.343 -0.602 0 40 EBAB CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O 2012357 YSPZCHGIWAQVKQ-AVGNSLFASA-N 342.440 -0.341 0 40 EBAB NC(=O)C(NC(=O)NCc1ccc(Cn2ccnc2)cc1)C(N)=O 45440542 KMAAONMULIVEJZ-UHFFFAOYSA-N 330.348 -0.930 0 40 EBAB CC(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1 96108060 BLGIDLHDJFNEOH-GXTWGEPZSA-N 325.390 -0.051 0 40 EBAB CS(=O)(=O)N1CCC(N2CCO[C@H](c3nccnc3N)C2)CC1 257304395 SLKYNTNWEWTDLH-LBPRGKRZSA-N 341.437 -0.144 0 40 EBAB CC(C)N1C[C@@]2(CCN(C(=O)CN3CCOCC3)C2)COCC1=O 2037985390 IJFPRQKOYVZCJW-KRWDZBQOSA-N 339.436 -0.196 0 40 EBAB CC(=O)NC1=NN(C(C)=O)[C@@H](c2c(C)n(C)c(=O)n(C)c2=O)S1 201283 HYIATRIYPDJFOW-LLVKDONJSA-N 339.377 -0.607 0 40 EBAB CCC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(OC)c1 5428350 ZLJVCXLTFBUWGK-RBGFHDKUSA-N 342.344 -0.533 0 40 EBAB C[C@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)c1cc(C(N)=O)n(C)c1 42747589 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CC(=O)NC[C@H]1CC[C@]2(COCCN(S(=O)(=O)C3CC3)C2)O1 306131668 KLQOXUXKYRJLGP-OCCSQVGLSA-N 332.422 -0.135 0 40 EBAB CN1CC[C@H](N2CC[C@@H](CNC(=O)c3ccc(C(N)=O)[nH]3)C2)C1=O 1028803859 JHMPTKSXBBPCID-GWCFXTLKSA-N 333.392 -0.604 0 40 EBAB CCCNC(=O)c1n[nH]c2c1C[C@H](CNC(=O)c1ncn(C)n1)OC2 1565545072 DCLJVFMASOBULP-SECBINFHSA-N 347.379 -0.451 0 40 EBAB Cn1c(=O)c2c(ncn2CCC(=O)NCc2ccncc2)n(C)c1=O 4943432 ZMMBHYQRYUBUEA-UHFFFAOYSA-N 342.359 -0.465 0 40 EBAB CNC(=O)[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)c2ccccc2O1 10908902 BPRKDWBDWUTSTO-CQSZACIVSA-N 344.371 -0.402 0 40 EBAB CC(C)(C)[C@@]1(O)C[C@H]2OC(=O)C[C@@]23C(=O)O[C@H]2OC(=O)[C@H](O)[C@]231 44559754 MOLPUWBMSBJXER-PYSFPSNESA-N 326.301 -0.744 0 40 EBAB O=C1NC(=O)C2(CCN(C(=O)Cn3nnc4ccccc43)CC2)N1 54888212 QZTSQCILFJOVJY-UHFFFAOYSA-N 328.332 -0.368 0 40 EBAB C[C@@H](NC(=O)Nc1ccccn1)C(=O)N1CCS(=O)(=O)CC1 69626215 ZVGTXMNWCVYWEV-SNVBAGLBSA-N 326.378 -0.151 0 40 EBAB CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)Cn1cccn1)C[C@@H]2O 257226941 FMWMHUPTEUVYME-JSGCOSHPSA-N 342.421 -0.730 0 40 EBAB O=C(NC[C@]1(O)CN(Cc2nccs2)C[C@H]1O)c1cscn1 257330105 XMVUPWSQJDANFT-MFKMUULPSA-N 340.430 -0.063 0 40 EBAB CCOCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)NC1CCCC1)CO2 575402786 CCFTYVWZSBEFJE-CQSZACIVSA-N 339.436 -0.007 0 40 EBAB CN(C1CCN(S(=O)(=O)CCCC(=O)O)CC1)S(C)(=O)=O 577488582 DBEPAGQEDNICNS-UHFFFAOYSA-N 342.439 -0.463 0 40 EBAB Cn1cccc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)c1=O 1565552066 ZSLUTFHMDHHYOS-UHFFFAOYSA-N 325.390 -0.507 0 40 EBAB CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)c1nccn1C)CCO2 2037984831 PCJORINUXMUSJH-MRXNPFEDSA-N 336.392 -0.102 0 40 EBAB O=C(O)CCC(=O)O[C@H]([C@@H]1CO1)[C@H](OC(=O)CCC(=O)O)[C@H]1CO1 5134895 XIAXRHKFOAGSES-QYOFDKIESA-N 346.288 -0.663 0 40 EBAB COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)=O)nn1 8299747 JPWNPEZKASPHJF-MCIONIFRSA-N 335.408 -0.046 0 40 EBAB biogenic,in-vitro NC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9501907 VVGUEKCYXGXXIG-UHFFFAOYSA-N 346.434 -0.361 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)C(=O)N2CCCCC2)cc1 20769075 BBJLDBOCFUMSNF-UHFFFAOYSA-N 325.390 -0.037 0 40 EBAB CC(=O)N[C@H](C)C(=O)N1CCN(c2cc(C)nc3ncnn23)CC1 24764573 ICAFLNNGZPTGPB-LLVKDONJSA-N 331.380 -0.394 0 40 EBAB Cn1nc(C(=O)NCCCNS(C)(=O)=O)c2ccccc2c1=O 31216677 DLLAFIGFVOAGSK-UHFFFAOYSA-N 338.389 -0.397 0 40 EBAB NC(=O)C(NC(=O)c1cc2ccc(Br)cc2[nH]1)C(N)=O 44370546 HBDCQYVMWGNYJV-UHFFFAOYSA-N 339.149 -0.001 0 40 EBAB CN1CCN(c2ccc(CNC(=O)[C@@H]3CCC(=O)NC3)cn2)CC1 48125070 SKJDAABSXTTXOY-CQSZACIVSA-N 331.420 -0.024 0 40 EBAB CS(=O)(=O)CCN1CCc2ncnc(N3CCOCC3)c2C1 65512013 NLJZZYQDQQDUFG-UHFFFAOYSA-N 326.422 -0.284 0 40 EBAB COc1ccc(S(=O)(=O)N2CCCN(S(N)(=O)=O)CC2)cc1 69977232 JKZNLTLPWAKVFD-UHFFFAOYSA-N 349.434 -0.405 0 40 EBAB CCc1noc(CCC(=O)N2CCN(C(C)=O)C[C@H](C(N)=O)C2)n1 257273897 NIQMVYVQGROAFN-NSHDSACASA-N 337.380 -0.643 0 40 EBAB CNS(=O)(=O)CC(=O)N1CCC[C@H](c2nc(N(C)C)no2)C1 331085281 QLTOPKWWNGMWBC-VIFPVBQESA-N 331.398 -0.609 0 40 EBAB Cc1cc(C(=O)NC[C@@H]2CNCCN2C)nc2nc(O)nc(O)c12 567982914 ZKQSWOMGILKINU-VIFPVBQESA-N 332.364 -0.622 0 40 EBAB O=C(C1CC(O)C1)N1C[C@H]2OCC[C@H]2[C@H](C(=O)N2CCOCC2)C1 1565546369 ZHUWCYDBWWHIAD-MMCPYJTDSA-N 338.404 -0.520 0 40 EBAB C[C@@]1(O)[C@](C)(n2cnc3c(N)nc(F)nc32)O[C@](C)(CO)[C@]1(C)O 12359410 AWHYHMJLISBZQX-ZOBORPQBSA-N 341.343 -0.497 0 40 EBAB Cc1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cnn1-c1ccc(O)nn1 31613265 WCRNAUSSGUCJSC-SECBINFHSA-N 337.361 -0.407 0 40 EBAB O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)NC1CC1 32096920 CAGWMLKMHPZNEJ-CYBMUJFWSA-N 337.401 -0.156 0 40 EBAB Cn1cc(S(=O)(=O)N[C@H](C(N)=O)c2ccccc2)cc1C(N)=O 44771291 WXBFTGQDDJGOKW-LBPRGKRZSA-N 336.373 -0.371 0 40 EBAB CC(=O)Nc1cc(C)c(S(=O)(=O)N[C@@H](CO)C(=O)O)c(C)c1 222372902 OTCLSSKLVAJTEK-NSHDSACASA-N 330.362 -0.014 0 40 EBAB COc1cccc(O[C@@H]2C[C@@H](NC(N)=O)[C@H](N(C)CCO)[C@H]2O)c1 257294225 QTCSGTTUBASHKV-KBXIAJHMSA-N 339.392 -0.463 0 40 EBAB Cc1nc[nH]c1C(=O)N1CC(O)(CNC(=O)CN2CC[C@H](C)C2)C1 1046685471 UCYZIEWUPXPYED-NSHDSACASA-N 335.408 -0.637 0 40 EBAB CCOC(=O)[C@@](CO)(C[C@@](CO)(C(C)=O)C(=O)OCC)C(C)=O 1676620 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HMAIVFZFQPCGBY-JOYOIKCWSA-N 335.451 -0.504 0 40 EBAB O=C(O)COCC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1 67897439 OBMKMTNVKSFUMB-KGLIPLIRSA-N 348.355 -0.274 0 40 EBAB biogenic,in-vitro C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](C)n1cccn1 69952294 OXQUZEAJFMFWPZ-RYUDHWBXSA-N 345.407 -0.131 0 40 EBAB NC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)cc2)CC1 409137668 XUVDCNGCDFKNTQ-UHFFFAOYSA-N 343.380 -0.172 0 40 EBAB Cc1cc(N2CCOCC2)nc(N2CCN([C@H]3COC[C@@H]3O)CC2)n1 2087122900 WLEYKRVAWNKZDT-GJZGRUSLSA-N 349.435 -0.497 0 40 EBAB CCOC(CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C)OCC 1666457 HLRWJSMRQWRNIR-UHFFFAOYSA-N 325.369 -0.218 0 40 EBAB Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 2596997 YUDPTGPSBJVHCN-BPKBQXTESA-N 338.312 -0.720 0 40 EBAB biogenic,in-vitro Cn1c(=O)n(CC(=O)NCCN)c(=O)c2c3c(sc21)CCCC3 6759136 GXFMSRVVEFXEHJ-UHFFFAOYSA-N 336.417 -0.285 0 40 EBAB CC(C)[C@@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)N1CCOCC1 30559660 QBZZIPBBDKGQBJ-CYBMUJFWSA-N 338.408 -0.980 0 40 EBAB CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1 38260062 MXCBPGJIPRBQAE-DHGKCCLASA-N 327.333 -0.633 0 40 EBAB CS(=O)(=O)N1CCC(NC(=O)NCCCn2cncn2)CC1 45406291 PYHNXYBWPNJWNS-UHFFFAOYSA-N 330.414 -0.609 0 40 EBAB Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)N1CCNC(=O)C1 65440822 RQYCMLULPGBCCT-ZDUSSCGKSA-N 332.339 -0.137 0 40 EBAB C[C@@H](Cn1ccnc1)NC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 65449601 WNCHJUKLBFQTIV-NWDGAFQWSA-N 329.426 -0.005 0 40 EBAB CC(C)(C)[C@@H](NS(=O)(=O)c1cccc(-n2cnnn2)c1)C(N)=O 65610420 MUDDKVYJHWLYBO-NSHDSACASA-N 338.393 -0.159 0 40 EBAB Cn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21 67897650 XGEQADGZHJWHQN-OLZOCXBDSA-N 342.359 -0.538 0 40 EBAB biogenic,in-vitro CC(C)CCN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 69919838 BRZLHJCDWCDAFR-CQSZACIVSA-N 331.482 -0.047 0 40 EBAB CN(c1cccnc1)S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C 71904735 ZQOJMTLKKCASPC-UHFFFAOYSA-N 347.356 -0.158 0 40 EBAB CCS(=O)(=O)NCCN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 78895948 ZDVKTYSBDXVJLB-UKRRQHHQSA-N 346.497 -0.590 0 40 EBAB Cc1nc(O)cc([C@H]2COCCN2S(=O)(=O)N2CCOCC2)n1 257277076 NWIGTDCBCKZPIH-GFCCVEGCSA-N 344.393 -0.559 0 40 EBAB O=C(Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)c1ccccc1 56703 BNXBRFDWSPXODM-PBOSXPJTSA-N 347.327 -0.893 0 40 EBAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 8269414 GMOKTCDGARZGJS-SECBINFHSA-N 343.405 -0.142 0 40 EBAB CNC(=O)CN1CCC(NC(=O)c2n[nH]c(=O)c3ccccc23)CC1 25227291 RPLFZPJRBXRBRM-UHFFFAOYSA-N 343.387 -0.137 0 40 EBAB O[C@H](CN1CCc2ncnc(N3CCOCC3)c2C1)Cn1cccn1 65466596 NSXTWSLAKBIQRC-CQSZACIVSA-N 344.419 -0.071 0 40 EBAB CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CN(C)CCO2)cc1 72301469 WJVACIXCDFFLDR-CYBMUJFWSA-N 327.406 -0.459 0 40 EBAB CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(C(=O)c3ccno3)CC[C@H]21 96185288 ORKNDJQELNWUQX-FOGDFJRCSA-N 329.378 -0.299 0 40 EBAB CN(C)C(=O)[C@H]1CN(Cc2cnccn2)CCN(S(C)(=O)=O)C1 257236955 HEOJNIFRDDHEEN-LBPRGKRZSA-N 341.437 -0.742 0 40 EBAB Nc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)C3CCNCC3)C1)C2 257335903 YMJRQAXFPZSLSY-MRXNPFEDSA-N 348.407 -0.827 0 40 EBAB O=C(CCO)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C1 514289498 MQRGCMMORFATNP-DLBZAZTESA-N 345.443 -0.099 0 40 EBAB biogenic,in-vitro C[C@H](O)CNS(=O)(=O)C[C@H]1CCCN(C(=O)C2CCOCC2)C1 521396697 PTLDKYDRNJKVRY-STQMWFEESA-N 348.465 -0.048 0 40 EBAB O=C(O)Cn1cc(S(=O)(=O)N2CCC[C@@H](n3ccnn3)C2)cn1 578440383 WEBVCKATWPILPU-SNVBAGLBSA-N 340.365 -0.415 0 40 EBAB CN(C)c1ccnc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)n1 1889098087 KYSDURFANRDFFI-UHFFFAOYSA-N 331.380 -0.332 0 40 EBAB NC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(CCC(=O)O)cc1 13251513 QTQYJPLSUOPYHP-PWSUYJOCSA-N 342.373 -0.687 0 40 EBAB CC(=O)N1CCN(CCNC(=O)Cn2nnc3ccccc32)CC1 46823402 MCBRMVALOZTLKE-UHFFFAOYSA-N 330.392 -0.288 0 40 EBAB CNC(=O)CN1CCOC[C@@]2(C1)CN(Cc1ccn(C)n1)CCO2 96076653 NOYXCKPVMBWMQL-INIZCTEOSA-N 337.424 -0.931 0 40 EBAB CN(C)C(=O)N1CC(=O)NC[C@]12CCN(C(=O)Cc1ccccn1)C2 96077324 CJERSRLUBAICGX-KRWDZBQOSA-N 345.403 -0.291 0 40 EBAB CS(=O)(=O)N1CCN(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 100885064 ZQAIEPWORPIEAP-RYUDHWBXSA-N 329.422 -0.304 0 40 EBAB CC(=O)N1CCO[C@](C)(C(=O)N2CCN(c3ncccn3)CC2)C1 257206941 BFOLGTWIQGVWQM-INIZCTEOSA-N 333.392 -0.237 0 40 EBAB C[C@@]1(O)CN(C(=O)CCCN)CC[C@H]1n1cnc2c(N)ncnc21 257330905 XQNHZVRIJXYTFX-MEBBXXQBSA-N 333.396 -0.328 0 40 EBAB CCn1cnnc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C 557110117 SWZYZQNJBPWYKV-UHFFFAOYSA-N 346.351 -0.926 0 40 EBAB O=C(O)[C@H]1CCCN(S(=O)(=O)N2CCC[C@H](n3ccnn3)C2)C1 564920800 ZMSIUTFVXARBQS-RYUDHWBXSA-N 343.409 -0.044 0 40 EBAB O=S(=O)(c1ccc(OCCn2cnnn2)cc1)N1CCOCC1 1423881 SABBWXINQSPXNS-UHFFFAOYSA-N 339.377 -0.227 0 40 EBAB O=C(O)CN1C(=O)S[C@H]([C@@H]2SC(=O)N(CC(=O)O)C2=O)C1=O 15057129 JHOYHTJKQVMZMF-OLQVQODUSA-N 348.314 -0.716 0 40 EBAB COCCn1c(N)c(C(=O)CN2C[C@H](C)C[C@@H](C)C2)c(=O)[nH]c1=O 28905437 BREDOSDYWNBISI-GHMZBOCLSA-N 338.408 -0.074 0 40 EBAB COC(=O)CCNC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O 61718916 MPIVHKRNFIGHGF-UHFFFAOYSA-N 333.348 -0.275 0 40 EBAB CN1CCCN(C)CCN(CC(=O)N(C)C)CCCN(C)CC1 68605151 IDEOXDKOWVONCD-UHFFFAOYSA-N 327.517 -0.034 0 40 EBAB CS(=O)(=O)CCNC(=O)NCC(=O)N1CCc2ccccc21 69584253 VDQLQCWZCMOVOG-UHFFFAOYSA-N 325.390 -0.081 0 40 EBAB C[C@H]1CN(C[C@@H]2CCCN2CC(=O)N2CCNC(=O)C2)C[C@@H](C)O1 71833202 GOXDEAQVSXJJPK-ZNMIVQPWSA-N 338.452 -0.482 0 40 EBAB CNC(=O)c1cnc(C[C@@H]2COCCN(C(=O)c3cc[nH]n3)C2)cn1 72382808 JQCQIHIVWBGUOW-NSHDSACASA-N 344.375 -0.109 0 40 EBAB O=C(NC[C@H]1Cn2nnc(-c3cncnc3)c2CO1)N1CCOCC1 96199273 UGRGREGYDUKWDU-LBPRGKRZSA-N 345.363 -0.324 0 40 EBAB Cc1nonc1CC(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1 257260192 LBSOKKYEJJHVGD-IAQYHMDHSA-N 349.347 -0.593 0 40 EBAB Cn1c(=O)c2c(ncn2[C@@H](C(N)=O)c2ccc(F)cc2)n(C)c1=O 10432348 XVKUOKCACYOMMJ-SNVBAGLBSA-N 331.307 -0.353 0 40 EBAB O=P(O)(O)OC[C@H]1O[C@@H](n2ccc(=S)nc2O)[C@H](O)[C@@H]1O 13518042 CKTAUHRBDDXUDJ-XVFCMESISA-N 340.250 -0.953 0 40 EBAB in-vitro CC(=O)[C@H](C)n1c(CN2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 20354972 JUATXGKHYVAHTO-JTQLQIEISA-N 348.407 -0.679 0 40 EBAB NC(=O)C1CCN(S(=O)(=O)CCn2nnc3ccccc32)CC1 24700924 QRUGDOCGXWMQGJ-UHFFFAOYSA-N 337.405 -0.042 0 40 EBAB O=C(NCc1ccco1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 28095263 OABZFHAGDTVWHS-WDEREUQCSA-N 326.374 -0.069 0 40 EBAB CC(=O)N1CCCN([C@H]2CN(CCCS(N)(=O)=O)C[C@H]2C)CC1 89937246 UXRYYPBARRHLCB-HIFRSBDPSA-N 346.497 -0.461 0 40 EBAB COCC(=O)N1CCN(C(=O)NC(C)C)C[C@]2(CNC(=O)C2)C1 96036020 KXENAWNFRSLQDF-OAHLLOKOSA-N 326.397 -0.599 0 40 EBAB CO[C@@]1(CC(=O)N(C)Cc2nonc2C)COCCN(C(C)=O)C1 585280335 FQXWWRPPNSINDQ-OAHLLOKOSA-N 340.380 -0.010 0 40 EBAB CN(C)C(=O)CN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565547271 HUWSDMNPYIGSJZ-XOBFJNJYSA-N 335.404 -0.726 0 40 EBAB O=C(COC(=O)c1ccc2c(c1)OCO2)N[C@@H]1CCS(=O)(=O)C1 4144400 MUPZDWDFNBMPOW-SNVBAGLBSA-N 341.341 -0.125 0 40 EBAB Cn1c(=O)c2c(nc(Br)n2C[C@H](O)CF)n(C)c1=O 5504322 MQOGYGRYRVZQCN-RXMQYKEDSA-N 335.133 -0.473 0 40 EBAB O=C(NCCn1nc2ccccn2c1=O)[C@H]1CC(=O)N(CC2CC2)C1 57240445 PRCHTXJDTRZLJW-ZDUSSCGKSA-N 343.387 -0.129 0 40 EBAB CN(C)S(=O)(=O)NCCCCN1CCN(c2ncccn2)CC1 71856545 LLCDXIURMPIPEC-UHFFFAOYSA-N 342.469 -0.225 0 40 EBAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(C)C(=O)C1 72293609 WRYOURSIQSNYHA-JTQLQIEISA-N 343.380 -0.207 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)o1 75602909 OVMZKHYBFXCOAG-SNVBAGLBSA-N 331.394 -0.674 0 40 EBAB COC(=O)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)OC)c(C)c1 95461806 QLHIOHBDVKWKSS-JTQLQIEISA-N 331.346 -0.406 0 40 EBAB C[C@@H](C(=O)NC(N)=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 96305424 HSQHTPGMQQWCSU-STQMWFEESA-N 339.440 -0.412 0 40 EBAB CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN2CCC1CC2 252479757 BMJZQXHMAXTZCF-VXGBXAGGSA-N 340.424 -0.068 0 40 EBAB CCc1cc(C(=O)N2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)no1 257229415 FYAMYQNZSSTPFZ-VIFPVBQESA-N 344.393 -0.944 0 40 EBAB CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)c1cncn1C)CCO2 2037984897 QWCSBNNZJPKTNR-MRXNPFEDSA-N 336.392 -0.102 0 40 EBAB CCOc1ccc(N2CCn3c2nn(CC(=O)NC)c(=O)c3=O)cc1 8849526 HLIOLTHXZATYNI-UHFFFAOYSA-N 345.359 -0.299 0 40 EBAB Cc1cnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1 12538556 NCYMEMCZQUKTBT-UHFFFAOYSA-N 334.361 -0.163 0 40 EBAB 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Cc1noc(C)c1S(=O)(=O)N1CCN([C@H]2CCN(C)C2=O)CC1 70007791 DHCBJZIWHGLRLJ-LBPRGKRZSA-N 342.421 -0.172 0 40 EBAB CNC(=O)C1CCN(C(=O)[C@H](CC(C)C)NS(C)(=O)=O)CC1 89802222 HDCHEIXAKRDDBL-LBPRGKRZSA-N 333.454 -0.065 0 40 EBAB CN(C)S(=O)(=O)N1Cc2nnn(C)c2[C@@H](COCC2CC2)C1 96045480 GIPFNAQWPCCRAY-LLVKDONJSA-N 329.426 -0.053 0 40 EBAB O=C(N1CCOCC1)N1CCCN(S(=O)(=O)c2c[nH]cn2)CC1 238849601 JDQPWVGPVQNWPR-UHFFFAOYSA-N 343.409 -0.442 0 40 EBAB Cn1c(COC(=O)[C@H]2COc3ccccc3O2)cc(=O)n(C)c1=O 11304885 LAPSJZCHWCKJDF-CYBMUJFWSA-N 332.312 -0.033 0 40 EBAB NC(=O)[C@H]1CC(=O)N(c2ccc(N3C[C@@H](C(N)=O)CC3=O)cc2)C1 45953677 BMMUJUXQROPNIL-UWVGGRQHSA-N 330.344 -0.637 0 40 EBAB CO[C@@H](C(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1 58226113 LYDTZDYEYMAOHV-TZMCWYRMSA-N 340.401 -0.206 0 40 EBAB CC(=O)N1CCN(C(=O)CN2CCC[C@@H](Cn3cncn3)C2)CC1 69630675 KQXZBWJJAKGYPE-OAHLLOKOSA-N 334.424 -0.319 0 40 EBAB Cc1ccc(N2CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC2=O)cc1 82109202 DXFYOCJUCXXFSK-UHFFFAOYSA-N 342.355 -0.210 0 40 EBAB C[C@@]1(C(=O)N2CCOCC2)CN(CC2(O)CCOCC2)CCO1 257297571 RHWDGSXFPJDMNZ-HNNXBMFYSA-N 328.409 -0.522 0 40 EBAB CNC(=O)c1cc(S(=O)(=O)N2[C@@H](C)[C@@H](C)NC(=O)[C@H]2C)cn1C 585114953 GSUNZZSHUUGJQP-KXUCPTDWSA-N 342.421 -0.329 0 40 EBAB NS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 40217552 RTDZPOOZOWUVIM-UHFFFAOYSA-N 345.855 -0.089 0 40 EBAB O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccncc1 40511869 PNTWXXPNXLUJHN-UHFFFAOYSA-N 326.360 -0.050 0 40 EBAB COCCN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 58190978 FQDWIONUIIMYPC-UHFFFAOYSA-N 343.361 -0.860 0 40 EBAB CCNC(=O)NC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 69599428 HGXTXDOVKKQVCE-RYUDHWBXSA-N 346.453 -0.927 0 40 EBAB C[C@@H]1NC(C(=O)N2CC[C@H](C(N)=O)C2)=NN(c2ccccc2)C1=O 71821051 RJSXVBZOZFNDTF-QWRGUYRKSA-N 329.360 -0.341 0 40 EBAB CS(=O)(=O)N1CCC(c2nn(C3CCNCC3)c(=O)o2)CC1 72389609 AXJXBWSSJSJNRU-UHFFFAOYSA-N 330.410 -0.100 0 40 EBAB C[C@@H]1CN(S(=O)(=O)NCC(=O)Nc2ccccn2)C[C@@H](C)O1 84706437 VZMIRKHFSZNMPE-GHMZBOCLSA-N 328.394 -0.036 0 40 EBAB C[C@@H](C(=O)NC[C@](C)(O)C(=O)OC(C)(C)C)N1CCN(C)CC1 95944181 IDOSKAGGMFEFMY-LRDDRELGSA-N 329.441 -0.169 0 40 EBAB Nc1nc2c(ncn2[C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]1 4095873 YAUQFBMBBHFWIR-KVQBGUIXSA-N 329.209 -0.495 0 40 EBAB in-vitro O[C@H]1[C@@H](O)[C@@H](O)[C@H](CNc2ccccn2)O[C@H]1Nc1ccccn1 4692136 GTTJRJZPWFLCOF-CUXOXCPVSA-N 332.360 -0.192 0 40 EBAB Cn1c(=O)c2[nH]c(S[C@@H]3CCS(=O)(=O)C3)nc2n(C)c1=O 6413691 IIDPKYCYPFMYEZ-ZCFIWIBFSA-N 330.391 -0.761 0 40 EBAB Cn1c(=O)c2c(ncn2CCSc2nc(N)cc(N)n2)n(C)c1=O 31819499 YDHKRLGZJQDMHU-UHFFFAOYSA-N 348.392 -0.820 0 40 EBAB Cn1cnc2c1c(=O)n(CCCN1CCC(C(N)=O)CC1)c(=O)n2C 40473241 UPYNWTRHZZOFQR-UHFFFAOYSA-N 348.407 -0.979 0 40 EBAB CC1(C)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccn3)CC2)C1=O 61721411 LCFVDQIOXFNDHH-ZDUSSCGKSA-N 347.419 -0.105 0 40 EBAB O=C1CCCC(=O)N1CCS(=O)(=O)N[C@@H]1CC(=O)N(C2CC2)C1 75161545 DWODVZPLYYTVKW-SNVBAGLBSA-N 343.405 -0.792 0 40 EBAB O=C(C1CC1)N1CCOC[C@]2(C1)CN(c1cncnc1)C(=O)CO2 96078329 ZXZNUMRETZGASQ-INIZCTEOSA-N 332.360 -0.153 0 40 EBAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(=O)N(C)CC2)C1 585113796 PJPWESGVYKNBRU-GFCCVEGCSA-N 331.438 -0.261 0 40 EBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCCC2)C1 585289857 LEXBJZJDERUGIS-CABCVRRESA-N 326.418 -0.121 0 40 EBAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C=O)CC2)cc1 514426 RYLOTNNVSJYODJ-UHFFFAOYSA-N 339.417 -0.084 0 40 EBAB O=S(=O)(NCc1cccnc1N1CCOCC1)N1CCOCC1 40501660 IKPBYPBPZPLSGI-UHFFFAOYSA-N 342.421 -0.415 0 40 EBAB O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1CCCCNC1=O 40528221 FFUXKPFWABYRKO-CYBMUJFWSA-N 332.408 -0.617 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)N[C@@H]2CCCCNC2=O)cc1 42953499 UYFLRQNFJCXOGI-GFCCVEGCSA-N 340.405 -0.198 0 40 EBAB COc1ccc(C(=O)N2C[C@@H](O)[C@H](NCCN3CCNC3=O)C2)cc1 72150451 IWAWSAUWOPKKKM-HUUCEWRRSA-N 348.403 -0.505 0 40 EBAB Cn1nccc1C(=O)N1CCOC[C@H](Cc2cnc(C(N)=O)cn2)C1 72382819 ZTVWFMUQTNMZFI-LLVKDONJSA-N 344.375 -0.360 0 40 EBAB COC(=O)N[C@H](CC(C)C)C(=O)NC[C@](C)(O)CN1CCOCC1 76092347 MQQIQULPQWQCDL-CJNGLKHVSA-N 345.440 -0.044 0 40 EBAB CNC(=O)[C@H]1C[C@@H]2CN(c3ncc(C)cn3)C[C@@H]2N1S(C)(=O)=O 96182851 WFFGELPEQLAAQY-UTUOFQBUSA-N 339.421 -0.630 0 40 EBAB CC(=O)N1CCN(C(=O)CCc2ccnn2C)C[C@H]1C(=O)N(C)C 257213854 CJIOWQLDUIYRFA-AWEZNQCLSA-N 335.408 -0.500 0 40 EBAB CCn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCN(C(C)=O)CC3)C2)c(C)n1 257237755 HIAKQTPOSJARBS-HZPDHXFCSA-N 349.435 -0.439 0 40 EBAB CNC(=O)[C@@H]1CN(c2ccnc(C)n2)CCN(S(C)(=O)=O)C1 257255811 KIYHVHWYEMQHGX-LLVKDONJSA-N 327.410 -0.771 0 40 EBAB COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C5OCCO5)(O4)[C@@H]3C2=O)nn1 409286864 ZXQKBGBHTXTJJL-VHJICNHVSA-N 345.311 -0.329 0 40 EBAB O=C(/C=C/c1ccncc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287945 JDIKLGHAMJYFQQ-ORTVDVGGSA-N 333.388 -0.640 0 40 EBAB O=C(C1CC1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243065 GYKCPVDAFXVOCD-LBPRGKRZSA-N 343.380 -0.173 0 40 EBAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 4042546 UTBWZDLYARDESN-DHGKCCLASA-N 331.752 -0.338 0 40 EBAB biogenic CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 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325.346 -0.107 0 40 EBAB CNS(=O)(=O)CCN(Cc1cccnc1)C(=O)/C=C/C(=O)O 9341379 IAWHHAJEBJGCTJ-SNAWJCMRSA-N 327.362 -0.400 0 40 EBAB C[C@@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@H]1CCCO1 27891245 YCUZSJFZAPXIQS-BXKDBHETSA-N 332.360 -0.071 0 40 EBAB COc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C(=O)O 33525798 NKOMHNROBIBFKR-QMMMGPOBSA-N 349.386 -0.141 0 40 EBAB CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1 43941612 TUPVIPGTPVSZQA-UHFFFAOYSA-N 340.405 -0.192 0 40 EBAB O=C(NCCN1CCOCC1)C(=O)Nc1cccc(-n2cnnc2)c1 49549048 OHIGTTUOTXJFEQ-UHFFFAOYSA-N 344.375 -0.346 0 40 EBAB COCC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 53667666 APIZDJXTZBSRBA-UHFFFAOYSA-N 330.410 -0.484 0 40 EBAB Cc1nc([C@@H]2CCN2S(C)(=O)=O)cc(N2CCNC(=O)C2)n1 72387675 FEVTXBJPONXELC-NSHDSACASA-N 325.394 -0.572 0 40 EBAB COC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@](C)(O)CN1CCOCC1 76092350 MQQIQULPQWQCDL-XJKSGUPXSA-N 345.440 -0.044 0 40 EBAB Cc1nnc2n1C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)CC2 97198916 TZFSPKQOMVTGGC-NEPJUHHUSA-N 341.437 -0.311 0 40 EBAB O=C(COc1ncccn1)NCc1ccnc(N2CCOCC2)n1 224218545 GUSZYIYOIANNHH-UHFFFAOYSA-N 330.348 -0.202 0 40 EBAB CC(=O)N1CCN(C(=O)CCn2ncc3ccccc32)C[C@@H]1C(N)=O 257212976 CFQSKBOKOZYGAZ-OAHLLOKOSA-N 343.387 -0.029 0 40 EBAB Cc1cc(C(F)(F)F)nn1CC(=O)N1CCN(C)[C@@H](C(N)=O)C1 257244952 INLJXDVLRBCVEW-SECBINFHSA-N 333.314 -0.162 0 40 EBAB O=C(c1ccnc(-n2cncn2)c1)N1C[C@@H]2CC[C@H](C1)N2CCO 1029607095 SKJSSTIIXMPSHT-OKILXGFUSA-N 328.376 -0.057 0 40 EBAB Cc1ccc(C(=O)Nc2ncn([C@H]3C[C@@H](O)[C@H](CO)O3)c(=O)n2)cc1 1659772 CQWYJPHRKVKMEU-FRRDWIJNSA-N 346.343 -0.160 0 40 EBAB O=C1CC[C@H](C(=O)N2CSC[C@H]2C(=O)NCc2ccncc2)N1 6719276 YJFHTLYMPLFMPE-NEPJUHHUSA-N 334.401 -0.122 0 40 EBAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(C)CC1 20622645 TXTDPLQYXOIMSU-UHFFFAOYSA-N 345.407 -0.768 0 40 EBAB O=C(NCCN1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 23006449 GPGVUGRZHZAWFS-UHFFFAOYSA-N 335.360 -0.155 0 40 EBAB NC(=O)[C@@H]1CC(=O)N(c2ccc(N3C[C@H](C(N)=O)CC3=O)cc2)C1 45953671 BMMUJUXQROPNIL-NXEZZACHSA-N 330.344 -0.637 0 40 EBAB COCCN1CCCn2c(nc(CNS(C)(=O)=O)cc2=O)C1 96068126 SBIPHJQUQPDWRN-UHFFFAOYSA-N 330.410 -0.855 0 40 EBAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(N2CCOCC2)ncn1 244157678 UWWSYVPEVIVXGJ-JTQLQIEISA-N 326.378 -0.770 0 40 EBAB CCOc1ncccc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 257254671 KEEQWNDCKHODOR-GHMZBOCLSA-N 329.378 -0.785 0 40 EBAB O=C(CCO)N1CC2(CN(Cc3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1 514288588 CYSFROQVDRJEHW-JKSUJKDBSA-N 346.431 -0.704 0 40 EBAB biogenic,in-vitro CNC(=O)C[C@@]1(O)COCCN(C(=O)Cc2cccc(OC)c2)C1 585281280 VIHFMYUFDDOYEO-KRWDZBQOSA-N 336.388 -0.036 0 40 EBAB Cn1cc(C(=O)NC2CC3(CCN(C(=O)c4ncn(C)n4)C3)C2)cn1 1565551682 QJSWVDGSCFLDAR-UHFFFAOYSA-N 343.391 -0.027 0 40 EBAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@H](O)C(=O)O 4159855 CQFDXXDHYPAYHC-TUAOUCFPSA-N 336.300 -0.914 0 40 EBAB C[C@@]1(O)O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O 4822918 JACPBXDXFAVMPR-HQFSUUTJSA-N 346.141 -0.870 0 40 EBAB Cc1nccc(C(=O)N2CC[C@@H](n3ccc(O)nc3=O)[C@](C)(O)C2)n1 257339974 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327.410 -0.521 0 40 EBAB CS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2ccno2)C1 96185344 CBVQHRALLREJPC-FOGDFJRCSA-N 329.378 -0.299 0 40 EBAB CNC(=O)c1cc2c(nc1N(C)C)CCN(S(C)(=O)=O)CC2 96260325 TXGAWQLJGFEMFJ-UHFFFAOYSA-N 326.422 -0.133 0 40 EBAB COc1ccc([C@@H](O)CNC(=O)C(=O)NCCN(C)C)cc1OC 211090061 FWOYMMZGRBMEIF-LBPRGKRZSA-N 339.392 -0.469 0 40 EBAB O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2 3308477 UKHIESSXNFEMIX-SCZZXKLOSA-N 329.330 -0.334 0 40 EBAB CNC(=O)CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 4171574 DGTZDQLJKGOBDZ-CJJWORHMSA-N 344.364 -0.755 0 40 EBAB O=C1COc2ccc(S(=O)(=O)NCCN3CCOCC3)cc2N1 19346336 SFHGJPDYHCAMAW-UHFFFAOYSA-N 341.389 -0.372 0 40 EBAB CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCC(=O)CC1 20478203 WQEYXOPNMCGJFO-UHFFFAOYSA-N 335.324 -0.426 0 40 EBAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3CC(=O)N(CC4CC4)C3)CC2)N1 46331432 LRMLGNNLKMBSFA-LLVKDONJSA-N 334.376 -0.555 0 40 EBAB COC1CCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)CC1 48392970 OGZVRJLPLDPIEK-UHFFFAOYSA-N 346.181 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EBAB Cn1c(CN2CCN(Cc3cscn3)CC2)cc(=O)n(C)c1=O 71826838 JNYBEXADACCPKR-UHFFFAOYSA-N 335.433 -0.142 0 40 EBAB COC(=O)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1 84636892 SXFZHDOIFXNSGM-STQMWFEESA-N 325.409 -0.049 0 40 EBAB Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2S(C)(=O)=O)cn1 96200965 NBYYVBTZENVXIN-KGLIPLIRSA-N 328.438 -0.303 0 40 EBAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3ccn(C)n3)[C@H]2O)CC1 257232844 GMQSEAMPMQOCLK-FVQBIDKESA-N 349.435 -0.404 0 40 EBAB OC[C@@H]1O[C@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O 4185265 XIYLYQRUHQXBBZ-KNZXXDILSA-N 339.266 -0.203 0 40 EBAB Cc1ccc(S(=O)(=O)N[C@H](CN(CC(=O)O)N=O)C(=O)O)cc1 17354789 DHAOTKGQYKDGJD-SNVBAGLBSA-N 345.333 -0.205 0 40 EBAB COC(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC 21712233 IFPPOVKRSZCMPW-UHFFFAOYSA-N 341.316 -0.184 0 40 EBAB C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@H]1CCCO1 27891250 YCUZSJFZAPXIQS-JOYOIKCWSA-N 332.360 -0.071 0 40 EBAB CC(C)C[C@@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)N(C)C 46034968 WGBGJMQEUGMXSD-LLVKDONJSA-N 344.437 -0.095 0 40 EBAB O=C(Cn1c(-c2ccccn2)noc1=O)N[C@H]1CCS(=O)(=O)C1 58290332 SDSMKYDIDOWFCL-VIFPVBQESA-N 338.345 -0.798 0 40 EBAB C[C@H]1CN(C)CCN1CC(=O)NCc1ccc(S(N)(=O)=O)cc1 89939080 WFUANGAMLVHRFI-LBPRGKRZSA-N 340.449 -0.414 0 40 EBAB CC(C)(C)C(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O 104215232 IDOKHUGBOOGLQD-XYJRDEOASA-N 327.333 -0.238 0 40 EBAB COC[C@]1(CNS(=O)(=O)c2c(C)noc2C)C[C@H](O)[C@H](O)C1 107430746 VGNHUGHGYLEQHK-PJXYFTJBSA-N 334.394 -0.282 0 40 EBAB biogenic,in-vitro Cc1nc(CN2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cs1 257298653 RMTRMTZFXLJBEI-SNVBAGLBSA-N 332.451 -0.370 0 40 EBAB C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 261686612 MIGCXKMPBFLETM-QMMMGPOBSA-N 327.362 -0.029 0 40 EBAB CN1C(=O)C[C@H](NS(=O)(=O)CCc2ccc3c(c2)CCO3)C1=O 287205853 FDYWPVYBUABXFP-LBPRGKRZSA-N 338.385 -0.159 0 40 EBAB CN1c2ccccc2N(CCNC(=O)N2CCNC2=O)S1(=O)=O 390826304 HSYKHIMQXSTOQQ-UHFFFAOYSA-N 339.377 -0.078 0 40 EBAB O=C([C@@H]1CN(c2cc(=O)n3ccccc3n2)CCO1)N1CCOCC1 1888860093 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1888901006 DGYZUDWTVJEUMD-LLVKDONJSA-N 338.412 -0.076 0 40 EBAB C[C@H](C(=O)NCc1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C 5172988 QZEYUVSEKFVXRZ-SECBINFHSA-N 331.332 -0.096 0 40 EBAB C[C@]1(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)CCS(=O)(=O)C1 8250108 KYASMAPYUQPVQN-AWEZNQCLSA-N 342.417 -0.001 0 40 EBAB Cc1ccc(S(=O)(=O)NCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 32784394 ONQNLIISEOLCNV-LLVKDONJSA-N 346.430 -0.423 0 40 EBAB O=C(NC1CCN(c2ncccn2)CC1)N[C@H]1CCS(=O)(=O)C1 47594956 PPSCBZCYNUCAJT-LBPRGKRZSA-N 339.421 -0.068 0 40 EBAB CC(=O)N[C@@H]1CCCN(C(=O)CN2CCO[C@H](Cn3cccn3)C2)C1 69391306 NVXVAHUYGKVZBQ-CVEARBPZSA-N 349.435 -0.289 0 40 EBAB COc1nn(C)cc1C(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1 70999376 PSCSPQACHITGOX-UHFFFAOYSA-N 342.319 -0.244 0 40 EBAB O=C(NC1CC1)N1CCOC[C@]2(C1)CN(c1cncnc1)C(=O)CO2 96240174 MNUASSWVCQBIMY-INIZCTEOSA-N 347.375 -0.217 0 40 EBAB CN(C)c1ncc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)cn1 257327474 XBMCZUFIISQJCA-MRXNPFEDSA-N 335.408 -0.548 0 40 EBAB CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)N1CCOCC1)C2 604382008 YSPSGBOJHWIIHP-CQSZACIVSA-N 338.408 -0.944 0 40 EBAB biogenic,in-vitro Cn1c(O)nc(N2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@@H]3C2)cc1=O 1888844143 NWSLKXSSZBXNRY-UWVGGRQHSA-N 340.405 -0.654 0 40 EBAB CCS(=O)(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 12293104 IICWYICZFYXVDS-UHFFFAOYSA-N 341.437 -0.215 0 40 EBAB Cn1c(=O)c2[nH]c(-[n+]3ccc(N4CCOCC4)cc3)nc2n(C)c1=O 17064365 FMNCDWXSJPIPIK-UHFFFAOYSA-O 343.367 -0.926 0 40 EBAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(C)s1 20800218 AQZWUDKNZZSYTH-QMMMGPOBSA-N 344.418 -0.171 0 40 EBAB Cc1nnc2n1C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)CC2 65530355 OEJNTKKHMJTFJQ-LBPRGKRZSA-N 341.437 -0.311 0 40 EBAB CSCC[C@@H](NC(N)=O)C(=O)N1CCN(CC(C)(C)O)CC1 71881842 LTDUMDKDSHGJON-LLVKDONJSA-N 332.470 -0.309 0 40 EBAB CS(=O)(=O)NCc1ncn2c1CN(C(=O)[C@@H]1CCCO1)CCC2 96259445 VVWLXOQAGAQEOC-ZDUSSCGKSA-N 342.421 -0.156 0 40 EBAB Cc1nn(C)cc1C(=O)N1CCN(C2CCOCC2)C[C@@H](C(N)=O)C1 257251772 JSDDOMAXUGYIRF-CYBMUJFWSA-N 349.435 -0.233 0 40 EBAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O 575426437 SWSYPSBAJBIFGJ-ZJUUUORDSA-N 349.386 -0.871 0 40 EBAB Cc1ncn(CC(=O)N2CC(N3C(=O)CSC3=O)C2)c(=O)c1C 585325294 HAOCUMUHBFOFND-UHFFFAOYSA-N 336.373 -0.234 0 40 EBAB CN(C)CCn1c2c(ccc1=O)C[C@@H](NC(=O)c1ncn(C)n1)CC2 1565550395 BVKHKQKMGVKDRP-ZDUSSCGKSA-N 344.419 -0.174 0 40 EBAB CC(C)(C)[C@@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@@]231 897062 MOLPUWBMSBJXER-OGVNSLKZSA-N 326.301 -0.744 0 40 EBAB biogenic,in-vitro CN1C(=O)N(C)C(=O)C(C)(NS(=O)(=O)c2ccc(N)cc2)C1=O 1705176 OBCIMNDBIUZNNA-UHFFFAOYSA-N 340.361 -0.644 0 40 EBAB CCNC(=O)NC(=O)COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 3426070 IXGYEAFNPJMBRN-OQPBUACISA-N 329.378 -0.171 0 40 EBAB CC1(C)O[C@@H]2O[C@@H](C(=O)NCCCO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 4855128 CDBBCNYRIPMPAE-TUTUZKQUSA-N 331.365 -0.119 0 40 EBAB O=C1COc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2N1 19346326 GSBXABOVRRTJBX-QMMMGPOBSA-N 346.386 -0.517 0 40 EBAB Cc1c(C(=O)N[C@H]2CCCCNC2=O)cnn1-c1ccc(=O)[nH]n1 69416148 VPIOHYZTSYFEGR-NSHDSACASA-N 330.348 -0.337 0 40 EBAB CC(=O)NCC(=O)N1Cc2nccn2C[C@H](Cn2ncccc2=O)C1 96067164 JGCRMLGLWVPWFM-ZDUSSCGKSA-N 344.375 -0.766 0 40 EBAB COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]12 100885292 JGWQYRVRRNMSLB-NXEZZACHSA-N 331.284 -0.537 0 40 EBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ccc3[nH]nnc3c2)C1 257304447 SLRJHXZTPKPQMM-GFCCVEGCSA-N 344.375 -0.376 0 40 EBAB CNC(=O)[C@@H]1CN(Cc2scnc2C)CCN(S(C)(=O)=O)C1 257336655 YPJYKLXHMRATIB-LLVKDONJSA-N 346.478 -0.109 0 40 EBAB O=S1(=O)C[C@H](O)[C@@H](NS(=O)(=O)c2cccc3cccnc23)C1 575426131 NCTPPLNCVWMVTP-QWRGUYRKSA-N 342.398 -0.329 0 40 EBAB CNC(=O)C[C@@]1(OC)COCCN(C(=O)c2cnn3cccnc23)C1 585280700 NMWZCFAGYWEGLI-INIZCTEOSA-N 347.375 -0.277 0 40 EBAB CN1CCN(CCO)C(=O)C12CCN(C(=O)c1csnn1)CC2 1565550728 HFDCMMDNPJUUAA-UHFFFAOYSA-N 339.421 -0.721 0 40 EBAB CC(=O)N1CCC(N2C[C@@H](O)[C@H](n3cc(C)c(O)nc3=O)C2)CC1 1615152455 BHWKRIRBPLYJQR-ZIAGYGMSSA-N 336.392 -0.514 0 40 EBAB CN(C)C(=O)[C@@]1(n2cccn2)CCCN(C(=O)CS(C)(=O)=O)C1 2055772396 FSGJXWPJXRNTLC-CQSZACIVSA-N 342.421 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337.405 -0.010 0 40 EBAB Cc1cc(C)n2ncc(CN3C[C@@H](O)[C@H](NS(C)(=O)=O)C3)c2n1 257269877 MRTSJDNDEFUOFL-CHWSQXEVSA-N 339.421 -0.560 0 40 EBAB Cc1onc(C(C)C)c1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 257275821 NRBJYXJKZGFXMM-NXEZZACHSA-N 331.394 -0.159 0 40 EBAB CCc1cc(CNC(=O)[C@@]2(C)CN(S(C)(=O)=O)CCO2)on1 257281682 OQLUSPIFURARML-CYBMUJFWSA-N 331.394 -0.096 0 40 EBAB O=C(NC[C@]1(O)CN(Cc2nccs2)C[C@H]1O)c1ccccn1 257292542 QMAFYXYPHDQUFD-DOMZBBRYSA-N 334.401 -0.124 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)c2ccsc2)C[C@@H](C(N)=O)C1 257308558 TXEPWGMZAOKENX-SNVBAGLBSA-N 331.419 -0.433 0 40 EBAB CN1CCN(C[C@@]2(O)CCN(S(=O)(=O)c3cccnc3)C2)CC1 257319461 VSQUHDWLKCPXPN-HNNXBMFYSA-N 340.449 -0.546 0 40 EBAB C[C@H](C(=O)NC(=O)NC1CC1)N1CCN(c2nccn(C)c2=O)CC1 525308690 GAYTWWBTBWFULX-LLVKDONJSA-N 348.407 -0.721 0 40 EBAB CC(=O)c1cc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)n[nH]1 1565544633 OZNKIGPVIFTHNP-SKDRFNHKSA-N 326.378 -0.282 0 40 EBAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2CCOc1ccccc1 2520871 UDEYBWSDVZRHAG-UHFFFAOYSA-N 344.375 -0.127 0 40 EBAB COCCNC(=O)CNS(=O)(=O)N(C)Cc1cccc(OC)c1 32804285 NUEAZGKFWRVFRP-UHFFFAOYSA-N 345.421 -0.276 0 40 EBAB Cn1c(=O)ccn(CC(=O)N2CCN(Cc3ccco3)CC2)c1=O 44918307 FFFISKXCINFJLB-UHFFFAOYSA-N 332.360 -0.516 0 40 EBAB O=C(CN1CCSC[C@@H]1CCO)N1CCN(C(=O)C2CC2)CC1 75110911 DEFOYXOPPRNHRU-AWEZNQCLSA-N 341.477 -0.133 0 40 EBAB C[C@H]1CN(C(=O)Cn2ncn3nccc3c2=O)C[C@H]1N1CCOCC1 76054128 UYVDMKWIFDAHIH-GXTWGEPZSA-N 346.391 -0.930 0 40 EBAB O=C(c1ncccn1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 96124300 AZLHJBNKZFJDPP-UHFFFAOYSA-N 337.347 -0.190 0 40 EBAB O=C(CN1CCO[C@H](c2nccs2)C1)N[C@@H]1CCS(=O)(=O)C1 97203896 APWRAOUXCIQIRE-MNOVXSKESA-N 345.446 -0.180 0 40 EBAB Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)O)cc1)N2C=O 200768411 CQQLECJFFZOOBZ-JTQLQIEISA-N 344.331 -0.081 0 40 EBAB in-vitro CN1CCN([C@@H]2CN(C(=O)c3n[nH]c4ccccc34)C[C@H]2O)CC1 257206565 BEAHNLLXEGVLFU-HUUCEWRRSA-N 329.404 -0.004 0 40 EBAB CNC(=O)CN1CCC2(CC1)C[C@@H](O)C(C)(C)N(C(=O)COC)C2 257269760 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Nc1ncnc2c1nc(-c1ccccc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5486507 VPKLCUYVISQZJY-YVYGNJPRSA-N 343.343 -0.313 0 40 EBAB in-vitro CCn1nccc1C(=O)N1CCO[C@](C)(C(=O)N2CCOCC2)C1 19746837 OJKLIWRIWOANDH-INIZCTEOSA-N 336.392 -0.007 0 40 EBAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1ccccc1 19818067 VHXYZMHZVBSCRQ-KGLIPLIRSA-N 344.371 -0.223 0 40 EBAB Cc1nnc2ccc(N3CCN(CCN4C(=O)CNC4=O)CC3)nn12 72279606 RQMKTSWEOLMASB-UHFFFAOYSA-N 344.379 -0.893 0 40 EBAB Cc1nonc1CC(=O)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1 257281660 OQIXNQDKHOERFX-IAQYHMDHSA-N 349.347 -0.593 0 40 EBAB Cn1cc(-c2cc(C(=O)N3C[C@@H](O)[C@H](N4CCOCC4)C3)no2)cn1 257335041 YILTUEUGXZLVAZ-ZIAGYGMSSA-N 347.375 -0.407 0 40 EBAB O=C(O)[C@H]1COCCN1C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 521363659 JCOOYVKCJGJSQC-WCQYABFASA-N 333.344 -0.258 0 40 EBAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCC2CC2)C1 585289771 JVOWPGZRYDADPC-CABCVRRESA-N 326.418 -0.218 0 40 EBAB CC(C)OC[C@H](O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 368010 WSMYUTDNLKGZMU-SECBINFHSA-N 325.369 -0.725 0 40 EBAB Cn1c(N)c(C(=O)COC(=O)c2cccc(F)c2)c(=O)n(C)c1=O 3466918 QYOPUJUYIHRMDY-UHFFFAOYSA-N 335.291 -0.155 0 40 EBAB COc1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1OC 8276803 BFLVYPROKQHWKL-UHFFFAOYSA-N 333.344 -0.087 0 40 EBAB CC(=O)NC[C@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O 15675213 JHBHLFWUINDLJK-LQKXBSAESA-N 340.351 -0.543 0 40 EBAB biogenic,in-vitro CCN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 19790472 UKEVZNCJUOWZAD-UHFFFAOYSA-N 326.422 -0.090 0 40 EBAB C[C@H](Cn1cccn1)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 24804712 OHOOWMUQKQZOHM-SNVBAGLBSA-N 342.359 -0.353 0 40 EBAB Cn1c(N)c(C(=O)CN(C[C@H]2CCOC2)C2CC2)c(=O)n(C)c1=O 40539378 XCVBDLYKQANDOO-SNVBAGLBSA-N 336.392 -0.650 0 40 EBAB COC[C@H](C)N(C)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 48251537 IVDHUVBWTCJYPZ-QWRGUYRKSA-N 345.421 -0.355 0 40 EBAB CC[C@@H](O)CN1CCN(C(=O)c2csc(S(N)(=O)=O)c2)CC1 69841954 LXSPNFSDRFKQMP-LLVKDONJSA-N 347.462 -0.076 0 40 EBAB Cn1nccc1C(=O)NCC[C@H]1CCOC12CN(S(C)(=O)=O)C2 248035203 MIGZFWMRIONVHL-NSHDSACASA-N 342.421 -0.410 0 40 EBAB CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2 514289255 KJHSMVVOQLJJEB-HUUCEWRRSA-N 330.388 -0.427 0 40 EBAB biogenic,in-vitro CN1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)[C@@H]1CCOC1)C2 1565555978 LIGBFCSTCGWNDF-CXAGYDPISA-N 347.419 -0.294 0 40 EBAB O=C1CN(CC(=O)N2CCN(Cc3ccccc3F)CC2)CCN1 26848388 MQJIZBHBXYDWPK-UHFFFAOYSA-N 334.395 -0.098 0 40 EBAB C[C@H]1CN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C[C@H](C)N1 70076699 CFSBIBKMTYVXTQ-UWVGGRQHSA-N 333.435 -0.295 0 40 EBAB Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)[nH]c(=O)c1C 72341818 OYTORBWFJRQVMA-UHFFFAOYSA-N 335.408 -0.632 0 40 EBAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O 242498459 HFYQZDVLQAWZHY-YIDVYQOGSA-N 339.344 -0.420 0 40 EBAB CNC(=O)[C@H]1CN(C)CCN(C(=O)CN2CCN(C(C)C)CC2)C1 257204474 AUTQCBZIHWWEAC-HNNXBMFYSA-N 339.484 -0.851 0 40 EBAB CN(C)C(=O)[C@H]1CN(c2ccncn2)CCN(S(C)(=O)=O)C1 257212527 CDVQKXSVWOILSZ-NSHDSACASA-N 327.410 -0.737 0 40 EBAB CC(=O)N1CCN(C(=O)CN2CCCCCC2=O)C[C@@H](C(N)=O)C1 257216718 CVURGXQGFDQOFJ-ZDUSSCGKSA-N 338.408 -0.819 0 40 EBAB O=C(NC[C@]1(O)CCN(c2ccncn2)C[C@H]1O)c1ccccn1 257296495 RDCOASZRPYHHPV-CZUORRHYSA-N 329.360 -0.396 0 40 EBAB CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(OC)cc1 575426782 ZWGVMETYZXMQBK-CHWSQXEVSA-N 349.430 -0.136 0 40 EBAB O=C(c1ccc(F)c(F)c1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585288318 VBUSLHHUUZPNRY-KFWWJZLASA-N 342.342 -0.157 0 40 EBAB O=C1NC[C@H](C(=O)N2CC[C@@]3(CCN(c4ncc(F)cn4)C3)C2)N1 1064640175 AZMWDEQNDUOHDH-IAQYHMDHSA-N 334.355 -0.274 0 40 EBAB COc1ccc(S(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc1 2560757 RPFYHHDKHXNWQH-LLVKDONJSA-N 344.393 -0.310 0 40 EBAB biogenic O=C(O)CCC(=O)O[C@@H]([C@H]1CO1)[C@H](OC(=O)CCC(=O)O)[C@@H]1CO1 5134891 XIAXRHKFOAGSES-ZPAAZFHLSA-N 346.288 -0.663 0 40 EBAB Cc1sc(C(=O)N2CCN(CCO)CC2)cc1S(N)(=O)=O 75604749 CQMWZILQKNISMH-UHFFFAOYSA-N 333.435 -0.546 0 40 EBAB CC(=O)NCC(=O)N1CCC2(CC1)NC(=O)C[C@H]2c1cnn(C)c1 96199831 TXLMQWJQXFJNCM-ZDUSSCGKSA-N 333.392 -0.479 0 40 EBAB Cn1cc(C(=O)N2CC[C@@H](n3ccc(O)nc3=O)[C@](C)(O)C2)cn1 257273322 NGCQVUHHBAQGII-IAQYHMDHSA-N 333.348 -0.479 0 40 EBAB Cn1c(N)c(C(=O)COC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O 3234180 YBEIXDFIXROAPA-UHFFFAOYSA-N 335.291 -0.155 0 40 EBAB CC(C)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 12883522 XAZWCMLHQXLXDG-UHFFFAOYSA-N 325.390 -0.055 0 40 EBAB O=C(NC[C@H](O)COc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 41517703 CZVCQPKLDDREPX-NEPJUHHUSA-N 328.390 -0.087 0 40 EBAB CCN1CCC(NC(=O)CN2CCC[C@H](NS(C)(=O)=O)C2)CC1 58394029 WQGCLQZYGDLRQB-AWEZNQCLSA-N 346.497 -0.400 0 40 EBAB C[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCN1Cc1nccn1C 69451587 LUEJUYULPVMGSU-ZDUSSCGKSA-N 346.435 -0.476 0 40 EBAB O=c1n(CCCNS(=O)(=O)C[C@@H]2CCOC2)nc2n1CCCC2 69699454 QRIKHYRKNMYSGW-GFCCVEGCSA-N 344.437 -0.273 0 40 EBAB Cc1cc(=O)[nH]c([C@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1 72351249 JBAFULDTWYSCCW-LBPRGKRZSA-N 342.421 -0.165 0 40 EBAB O=C(C1CCC1)N1C[C@H](O)[C@@H](N2CCN(c3cnccn3)CC2)C1 72408947 MZEBIHUCUKZYBK-GJZGRUSLSA-N 331.420 -0.030 0 40 EBAB Cn1nccc1Cn1c(=O)c(I)cn(C)c1=O 91590540 PYYNGCBYGMRSAS-UHFFFAOYSA-N 346.128 -0.067 0 40 EBAB Cn1cc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)ccc1=O 95955749 YAIRSLJCGUSFDP-JTQLQIEISA-N 328.394 -0.069 0 40 EBAB C/C(=C\CC[C@@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O 137886466 FOXBWGQSBSJEOT-FHMJDAQXSA-N 348.392 -0.360 0 40 EBAB biogenic,in-vitro O=C(NCCn1c(=O)[nH]c2ccsc2c1=O)c1ccc[n+]([O-])c1 225806132 LMZOJHBGHDBKCA-UHFFFAOYSA-N 332.341 -0.185 0 40 EBAB CC1(C(=O)N2CC[C@@]3(Cc4c(N)nc(N)nc4O3)C2)CCNCC1 257236971 HEQGIXYLBXKSEQ-MRXNPFEDSA-N 332.408 -0.063 0 40 EBAB Cn1ccnc1C(=O)N1CCOC[C@H]1c1[nH]ncc1S(C)(=O)=O 257310298 UENQSLWIWSYRAX-VIFPVBQESA-N 339.377 -0.240 0 40 EBAB O=C1CN(C[C@@]2(O)CN(C(=O)c3ccccc3)CC[C@@H]2O)CCN1 585283198 DCBQMQCFHNGRCB-WMLDXEAASA-N 333.388 -0.944 0 40 EBAB Cn1c(=O)c2c(nc(NN)n2C[C@@H](O)c2ccccc2)n(C)c1=O 1278325 VSINNQHQOXIJSC-SNVBAGLBSA-N 330.348 -0.547 0 40 EBAB O=C(CSc1cccc[n+]1[O-])NC(=O)N[C@H]1CCS(=O)(=O)C1 8389830 JAUFXPVOYYVFDC-VIFPVBQESA-N 345.402 -0.575 0 40 EBAB CC(=O)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O 12231401 IMBXIYMWHYDQJQ-UHFFFAOYSA-N 330.348 -0.175 0 40 EBAB C/C(Cl)=C/Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C 12378396 OEXOPDVRWQHMNJ-YWEYNIOJSA-N 327.772 -0.020 0 40 EBAB CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1 40497575 KSJGWDOMWJYKLP-CYBMUJFWSA-N 332.470 -0.141 0 40 EBAB CC(C)CN1CCO[C@H](CNC(=O)Cn2ccc(=O)n(C)c2=O)C1 40513975 HVWOVHGVAYYRIH-CYBMUJFWSA-N 338.408 -0.980 0 40 EBAB CN1CCN([C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]2O)CC1 257240852 HVLKISDINAWXJH-HUUCEWRRSA-N 343.424 -0.193 0 40 EBAB NCCCC[C@@H](N)C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257287562 PQMBULLDTOMXPA-NWANDNLSSA-N 346.435 -0.453 0 40 EBAB CCOC(=O)[C@H](N)C(=O)Nc1ccc([C@@H]2CC(=O)NC(=O)N2)cc1 595986407 ICGVKJCZKJDSTQ-CMPLNLGQSA-N 334.332 -0.214 0 40 EBAB CN(C)CCN1CCO[C@H]2CCN(C(=O)c3ncn(C)n3)CC[C@H]21 1565548301 BARWIRQJLVBDLU-KGLIPLIRSA-N 336.440 -0.318 0 40 EBAB CCOC(=O)[C@](CO)(C[C@](CO)(C(C)=O)C(=O)OCC)C(C)=O 1676621 VAZSDEBVLGTGFL-GJZGRUSLSA-N 332.349 -0.362 0 40 EBAB Nc1[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nc1C(=O)NCc1ccccc1 17118206 SWLCRSGCAIHELB-FOUMNBMASA-N 348.359 -0.924 0 40 EBAB O=C(NCCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2 19831258 CKMCYHMMFKAYHA-UHFFFAOYSA-N 349.387 -0.130 0 40 EBAB CC(C)C[C@H](NC(=O)[C@@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C)C(=O)O 35807190 MSFWLSGJKZIQDC-LSJOCFKGSA-N 346.405 -0.264 0 40 EBAB CC(=O)N1CCC[C@@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)C1 47665853 IXRKDOVVIPEOAK-GFCCVEGCSA-N 331.438 -0.215 0 40 EBAB Cn1cnc(C(=O)N2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)c1 108528384 WECQNDZQELXZER-RYUDHWBXSA-N 328.394 -0.705 0 40 EBAB CC(=O)N1C[C@H](NC(=O)c2cn3cc(C)ccc3n2)[C@H](C(N)=O)C1 257199869 ABBROLUMTCRJFG-NEPJUHHUSA-N 329.360 -0.295 0 40 EBAB C[C@@]1(NC(=S)N[C@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 4304750 LMKKZESIGOZVOK-WCBMZHEXSA-N 326.465 -0.785 0 40 EBAB CCN(C(=O)CSc1nc(N)cc(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 32910027 HEYOJQQWUNPASB-MRVPVSSYSA-N 346.434 -0.520 0 40 EBAB COc1c2c(c(S(=O)(=O)NCCO)c3c1OCO3)CCN(C)C2 40309967 XLFZUZJKKZFQBA-UHFFFAOYSA-N 344.389 -0.318 0 40 EBAB biogenic CS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2=O)CC1 44894741 HOCXTHXJVQFAPM-UHFFFAOYSA-N 331.438 -0.213 0 40 EBAB O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc[nH]c1=O 57061798 OUPXSFPKOLUWEL-UHFFFAOYSA-N 328.376 -0.283 0 40 EBAB CS(=O)(=O)N1CC(C(=O)N2CCN(Cc3ccccn3)CC2)C1 70817838 CSYMCWNVIBYKJX-UHFFFAOYSA-N 338.433 -0.383 0 40 EBAB CCS(=O)(=O)N1CCN(C(=O)C2(N)Cc3ccccc3C2)CC1 97019778 AFAWEJMCICSNOQ-UHFFFAOYSA-N 337.445 -0.023 0 40 EBAB Cn1c(NC(=O)CN2CCC[C@@H]2Cn2cccn2)cc(=O)n(C)c1=O 100787035 KSWPBWQYODVUEU-GFCCVEGCSA-N 346.391 -0.616 0 40 EBAB CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)C[C@H](C(N)=O)C1 257266596 MDQUVVIFMNPLDI-CYBMUJFWSA-N 347.371 -0.136 0 40 EBAB CNC(=O)[C@@H]1CN(C(=O)c2ccn(C)n2)CCN(C2CCOCC2)C1 257282500 OTYUTFYUOUQHNM-ZDUSSCGKSA-N 349.435 -0.281 0 40 EBAB CN1CCN(C(=O)Cn2c(=O)oc3ccccc32)C[C@H](C(N)=O)C1 257325127 WROUENQJAJUMIL-LLVKDONJSA-N 332.360 -0.530 0 40 EBAB CN(C)c1noc(CN2C[C@H]3CN(C(=O)c4cn(C)nn4)C[C@H]3C2)n1 1048802564 IRALUZNLRSFHLE-PHIMTYICSA-N 346.395 -0.532 0 40 EBAB CCS(=O)(=O)N1C[C@@H]2CN(c3cc(=O)n(C)c(O)n3)C[C@@H]2C1 1888843722 YGUQQOPVTBJRHL-AOOOYVTPSA-N 328.394 -0.796 0 40 EBAB COCCNC(=O)c1cnc2n1[C@H](CNC(=O)c1cc[nH]n1)CC2 2055747813 WUOXAOZHRNSXHA-JTQLQIEISA-N 332.364 -0.100 0 40 EBAB CCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)cc1 4707823 UZTLXUVAPYOVFJ-ARKGTOAJSA-N 340.376 -0.559 0 40 EBAB O=C(Cn1ncc(Cl)c(Cl)c1=O)N[C@H]1CCS(=O)(=O)C1 4931897 QERZDFNNLHGKNY-LURJTMIESA-N 340.188 -0.147 0 40 EBAB NC(=O)c1cccc([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1 5811926 QTPHDABYULBTRC-VLEAKVRGSA-N 333.233 -0.944 0 40 EBAB O=C(NCc1ccco1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 28095268 OABZFHAGDTVWHS-MNOVXSKESA-N 326.374 -0.069 0 40 EBAB CCNC(=O)[C@@H](C)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 32845229 FJHYGFBEAGZAPC-SNVBAGLBSA-N 332.360 -0.279 0 40 EBAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)CC1)n2C 54258797 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C/C=C/C(=O)OCC(=O)N1CCN(C(=O)COC(=O)/C=C/C)CC1 6904366 GGRYKMNJNAZGGQ-GGWOSOGESA-N 338.360 -0.104 0 40 EBAB COCCn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 13763427 QCFUADCVGKDYRE-UHFFFAOYSA-N 328.350 -0.364 0 40 EBAB NC(=O)[C@H]1C[C@@H](O)CN1c1nc(N2CCCC2)nc(N2CCCC2)n1 32829016 XJBQZZPFYHLDOR-VXGBXAGGSA-N 347.423 -0.503 0 40 EBAB COc1ccnc(N2CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC2)n1 69445243 UEACVDGGZQGTBX-LBPRGKRZSA-N 348.407 -0.076 0 40 EBAB CN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1 96110918 GSAICAWVXKRTTQ-UONOGXRCSA-N 343.453 -0.641 0 40 EBAB Cc1nnsc1C(=O)NCCn1c(=O)[nH]c2ncccc2c1=O 225795244 XRIBQESSOZWYOH-UHFFFAOYSA-N 332.345 -0.325 0 40 EBAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(C(=O)c2cc[nH]n2)C[C@H]1O 257236374 HBWUJLHONVPYGK-YUSALJHKSA-N 340.380 -0.129 0 40 EBAB CCc1cc(CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CCO2)on1 257281683 OQLUSPIFURARML-ZDUSSCGKSA-N 331.394 -0.096 0 40 EBAB CN1CCN(C[C@]2(O)CCN(S(=O)(=O)c3cccnc3)C2)CC1 257319462 VSQUHDWLKCPXPN-OAHLLOKOSA-N 340.449 -0.546 0 40 EBAB CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2 514289257 KJHSMVVOQLJJEB-LSDHHAIUSA-N 330.388 -0.427 0 40 EBAB biogenic,in-vitro O=C(Cn1ccccc1=O)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1 2056224749 TWRMTMRDLBHCOZ-KBPBESRZSA-N 341.371 -0.246 0 40 EBAB COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 223832 JBDFVTDWNWNHAT-UHFFFAOYSA-N 325.346 -0.141 0 40 EBAB Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1 2639856 LOWAPHXTKWFKIU-UHFFFAOYSA-N 335.316 -0.084 0 40 EBAB CSCSC[C@H](CO)NC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O 17040670 LJFIHLCSTKGOGE-TYRPZCRBSA-N 345.446 -0.084 0 40 EBAB COC(=O)/C=c1\sc2n(c1=O)CN(Cc1ccc(OC)cc1)CN=2 19899410 NMVRRHFAVGRUKA-QPEQYQDCSA-N 347.396 -0.078 0 40 EBAB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)Cn1nnc2ccccc2c1=O 42735375 LBBIRRVXMBIGAV-GHMZBOCLSA-N 329.360 -0.096 0 40 EBAB NC(=O)C(NC(=O)NCc1ccnc(OCC(F)(F)F)c1)C(N)=O 48447447 PWFIUTSCSJEVAH-UHFFFAOYSA-N 349.269 -0.839 0 40 EBAB CN(CCN1CCOCC1)C(=O)CCn1nnc2ccccc2c1=O 69508321 HFHWBZVOGMTHOI-UHFFFAOYSA-N 345.403 -0.028 0 40 EBAB O=S(=O)(NCCNC[C@@]1(O)CCNC1)c1ccc(Cl)cc1 77344099 SGYGHLRUWABGKX-CYBMUJFWSA-N 333.841 -0.068 0 40 EBAB O=C1NN[C@H]2NC(=O)C3(NN2C1=O)c1ccccc1-c1ccccc13 5955022 FICZWHRZQXPBFS-MRXNPFEDSA-N 335.323 -0.708 0 40 EBAB CC[C@H](C)n1c(C)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12 10233565 WIVYMEKHFOJJQG-QMMMGPOBSA-N 332.364 -0.086 0 40 EBAB Cn1ncc2c(N3CCN(CC(=O)N4CCOCC4)CC3)ncnc21 12486336 XJPKGUJWFBBCCK-UHFFFAOYSA-N 345.407 -0.656 0 40 EBAB O=C1CC[C@@H](C(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)N1 13265683 FMUMGCNNQLKBGC-ZDUSSCGKSA-N 331.376 -0.524 0 40 EBAB Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1-n1cnnn1 33082933 BXDSNLKQVWLKQV-UHFFFAOYSA-N 327.304 -0.541 0 40 EBAB CNS(=O)(=O)c1ccc(CNC(=O)N(C)C[C@H](O)COC)cc1 65444335 DEBBZDXNSZPXTG-LBPRGKRZSA-N 345.421 -0.257 0 40 EBAB CN(C)C[C@@H]1CSCCCN1C(=O)CCn1ccc(=O)[nH]c1=O 90699704 RTHLTIFDXUBDDN-GFCCVEGCSA-N 340.449 -0.178 0 40 EBAB CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(S(=O)(=O)c2cn(C)cn2)C1 96041233 LYLFNKCDKZTKIA-HBNTYKKESA-N 328.394 -0.666 0 40 EBAB COc1ccc(F)cc1C(=O)N1CC[C@@](O)(CNC(C)=O)[C@H](O)C1 257305471 SQEVFTGBVIRPTD-GDBMZVCRSA-N 340.351 -0.092 0 40 EBAB COCCNC(=O)[C@H]1COC2(CN(C(=O)CC(C)C)C2)CN1C 575406281 WMVZNVLLQJKEAO-CYBMUJFWSA-N 327.425 -0.293 0 40 EBAB C[C@@]1(NC(=O)Nc2nc(O)c3nc[nH]c3n2)CCS(=O)(=O)C1 575424707 VUFVUKXPDDHNOX-LLVKDONJSA-N 326.338 -0.243 0 40 EBAB CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H]2N2CCOCC2)cn1 585088128 LFNLSBXRMJUDNK-VXGBXAGGSA-N 340.405 -0.807 0 40 EBAB Cc1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 13284113 RBIPJFZPVKOCCO-UHFFFAOYSA-N 328.332 -0.224 0 40 EBAB O=C1[C@H](N(CCO)CCN2CCOCC2)CCN1CC(F)(F)F 72314197 XPZPGDUEPLPASI-GFCCVEGCSA-N 339.358 -0.224 0 40 EBAB C[C@@H]1CN([C@H](C)CNC(=O)N[C@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 106511960 GVOJCZFDHSZCJE-LPWJVIDDSA-N 333.454 -0.030 0 40 EBAB CNC(=O)[C@H]1COC2(CN(C(=O)c3ccnnc3)C2)CN1CC1CC1 247920874 CGZSFAFDZZUOGV-CQSZACIVSA-N 345.403 -0.472 0 40 EBAB CN1CCCN([C@H]2CCN(C(=O)CCC(=O)O)CC[C@@H]2O)CC1 257321609 WCJARURIKUBQRH-KBPBESRZSA-N 327.425 -0.159 0 40 EBAB O=C(c1ccc2c(c1)OCCO2)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257337311 YSGUTGDYOKFYGO-ZIAGYGMSSA-N 334.372 -0.025 0 40 EBAB COc1cc(C(=O)N2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)on1 1565552969 FIFDGWYLSNFHHJ-UWVGGRQHSA-N 345.377 -0.442 0 40 EBAB CCNC(=O)[C@@H](C)NC(=O)c1cc(S(N)(=O)=O)ccc1OC 8394082 JAFLNHYPUWVCPX-MRVPVSSYSA-N 329.378 -0.403 0 40 EBAB CC(C)C(=O)NCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 48263144 FVANWSQEHCLSNS-UHFFFAOYSA-N 326.378 -0.093 0 40 EBAB Cc1nnc2n1CCN(CC(=O)NCC(C)(C)N1CCOCC1)C2 71871919 QOMNFWCEMGDYFU-UHFFFAOYSA-N 336.440 -0.371 0 40 EBAB CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 77272364 FREAPVFREJJKCA-RKQHYHRCSA-N 327.333 -0.925 0 40 EBAB in-vitro Cc1nc2n(c1C)CCN(CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C2 97201315 LCANNYDWSUEJET-CYBMUJFWSA-N 340.449 -0.039 0 40 EBAB Cn1nc(C(=O)NCCn2cnc3sccc3c2=O)ccc1=O 225809950 ZOZXIPARQCOELS-UHFFFAOYSA-N 331.357 -0.018 0 40 EBAB CCOC(=O)[C@@H](CN1CCCCC1)c1nnc(S)n(N)c1=O 255189415 PSNFSKUCXISREE-VIFPVBQESA-N 327.410 -0.227 0 40 EBAB COc1nc(OC)nc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889128398 ACVYUPBIPYKICI-SECBINFHSA-N 343.409 -0.061 0 40 EBAB CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 5027338 GGSFFXKXAVNAID-CDPPZIPSSA-N 331.321 -0.416 0 40 EBAB Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC(N)=O)n(C)c1=O 5148160 FRMJHGSHUIEPJT-UHFFFAOYSA-N 347.379 -0.859 0 40 EBAB O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCN(Cc2ccccc2)CC1 22610342 FBHHGKOZHGNAHD-UHFFFAOYSA-N 328.372 -0.050 0 40 EBAB CN(CC(=O)N1CCC(CN2CCOCC2)CC1)S(C)(=O)=O 48273482 CGTSKUFHZKJHOS-UHFFFAOYSA-N 333.454 -0.551 0 40 EBAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1cc(-n2cccn2)ncn1 96097982 GJNMYUCVAVIXBL-UHFFFAOYSA-N 327.304 -0.459 0 40 EBAB CN(C)S(=O)(=O)N1CCO[C@H]2CN(Cc3cccnc3)C[C@H]21 96248724 LNDSFVJNZOZHDZ-KGLIPLIRSA-N 326.422 -0.227 0 40 EBAB C[C@H](O)CNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(F)c1 226686943 ITHCUVQIMBEPNX-VIFPVBQESA-N 334.369 -0.048 0 40 EBAB C[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O 643559764 LPCJTCCJIOBCHJ-ONGXEEELSA-N 349.343 -0.727 0 40 EBAB CC(=O)CCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 5159675 LMPCSMHAJDXHSV-IBEHDNSVSA-N 342.344 -0.908 0 40 EBAB biogenic Cc1noc(C)c1S(=O)(=O)NCc1cc(=O)n(C)c(=O)n1C 5489302 DVYKNEANFNGJOY-UHFFFAOYSA-N 328.350 -0.833 0 40 EBAB O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1Cc1ccccc1 5537521 BQPMAFKIDWZUQO-SPWCGHHHSA-N 336.319 -0.353 0 40 EBAB C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)CCO1 11476213 JELRTGLJFFBWLY-LLVKDONJSA-N 343.405 -0.654 0 40 EBAB C[C@@H]1CN(C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1 26668764 OBQIUOMQFAZMDV-LLVKDONJSA-N 349.391 -0.539 0 40 EBAB COc1ccccc1N1C(=O)C[C@H](N2CCN(CCO)CC2)C1=O 36634071 DYTDMOVLTUNTJC-AWEZNQCLSA-N 333.388 -0.063 0 40 EBAB CS(=O)(=O)NCCC(=O)NC1CCN(c2ncccn2)CC1 44943063 GOESZDNMGXXKBR-UHFFFAOYSA-N 327.410 -0.499 0 40 EBAB C[C@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23 54979045 QVCMHGGNRFRMAD-PXLMAEHWSA-N 325.361 -0.393 0 40 EBAB CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3cscn3)CCO[C@@H]2C1 96108098 RUASGNSJDIJMCV-GXSJLCMTSA-N 331.419 -0.125 0 40 EBAB Cn1c(=O)c2c(nc(N3CCN(C(=O)C4CC4)CC3)n2C)n(C)c1=O 257306842 SWFVFBARLJOTMU-UHFFFAOYSA-N 346.391 -0.971 0 40 EBAB O=C(NC[C@]1(O)CCN(Cc2cscn2)C[C@H]1O)c1cnccn1 257329589 XKQZRIHBLPJGFH-UKRRQHHQSA-N 349.416 -0.339 0 40 EBAB CN(C)CCOC[C@H]1CN(C(=O)[C@H]2CCOC2)Cc2nnn(C)c21 1565552570 ZVNXIICRAWWQOT-QWHCGFSZSA-N 337.424 -0.144 0 40 EBAB C[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)O 4028873 FHLRNMBOHDMUAS-LNNFCWDMSA-N 345.348 -0.028 0 40 EBAB biogenic CCO[C@@]1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4824189 DELSCFHJWHDSFA-JMLICENQSA-N 337.336 -0.208 0 40 EBAB CC(C)(C)OC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O 4899701 MJKTURRULDXYQX-QMMMGPOBSA-N 331.373 -0.656 0 40 EBAB in-vitro NC(=O)C(NC(=O)N[C@H]1CCOc2c(Cl)cccc21)C(N)=O 56805087 SDJJJIUOKZSEAJ-QMMMGPOBSA-N 326.740 -0.198 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)[C@H](C)N2CCN(C)CC2)CC1 71882237 GVPZMYHPAKDPPE-JKSUJKDBSA-N 342.484 -0.836 0 40 EBAB 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CCN1CCC(N(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 29455337 ZPGRTZZPKFIOEJ-UHFFFAOYSA-N 344.437 -0.811 0 40 EBAB O=C(CNC(=O)NCc1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1 32879795 JNLZHQCATVEIHU-LBPRGKRZSA-N 343.380 -0.072 0 40 EBAB CN(CC(=O)NCc1ccc(N2CCOCC2)nc1)S(C)(=O)=O 40508689 PLSMWOXBKUFGTM-UHFFFAOYSA-N 342.421 -0.574 0 40 EBAB NS(=O)(=O)[C@@H]1CCCN(c2ncnc3c2cnn3CCO)C1 97200344 VDLZUBBAYUKFNI-SECBINFHSA-N 326.382 -0.924 0 40 EBAB CN(C)C[C@]1(O)CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1 257262028 LJRXPIWTDXKPNW-INIZCTEOSA-N 340.424 -0.378 0 40 EBAB Cn1c(=O)c2c(nc(S(=O)(=O)Cc3ccccc3)n2C)n(C)c1=O 536187 MPYUGQWFVBMPDU-UHFFFAOYSA-N 348.384 -0.055 0 40 EBAB Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1O 3869448 IVOMOUWHDPKRLL-HUEBKHCJSA-N 329.209 -0.817 0 40 EBAB in-vitro CC(C)Sc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 4706005 MBJYKQQZYBSIPD-UKHPNBTGSA-N 341.393 -0.480 0 40 EBAB OC[C@@H]1O[C@@H](n2cnc3c(N4CCCCC4)ncnc32)[C@@H](O)[C@@H]1O 4746758 KCBJCVNQLADGGM-XDYICZGBSA-N 335.364 -0.572 0 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CCCNC(=O)CN(CCC)C(=O)NCCS(=O)(=O)NCC 69117057 DMUYUTMGWIAILC-UHFFFAOYSA-N 336.458 -0.127 0 40 EBAB CS(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]2C(N)=O)cc1 69508405 AGBAQGMHIIBPKJ-LBPRGKRZSA-N 325.390 -0.022 0 40 EBAB Cc1cc(C)c(CNC(=O)CN2CCS(=O)(=O)CC2)c(=O)[nH]1 72281274 UUDZBGOEDQEQOI-UHFFFAOYSA-N 327.406 -0.662 0 40 EBAB O=C(c1cc[nH]n1)N1CCCn2c(CN3CCOCC3)nnc2C1 96259705 MNDUVILGZQGXJB-UHFFFAOYSA-N 331.380 -0.121 0 40 EBAB Cc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)no1 257203454 AQDBHHNKJVVBOT-ZBFHGGJFSA-N 332.360 -0.284 0 40 EBAB Cc1csc(C(=O)N2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)c1 257258015 KSAXAODLMKIAOE-JTQLQIEISA-N 345.446 -0.125 0 40 EBAB CC(C)CNC(=O)c1nnc2n1C[C@]1(CCN(S(C)(=O)=O)C1)C2 306140779 VDZZDCOALZBSRU-CQSZACIVSA-N 341.437 -0.128 0 40 EBAB Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c[nH]1 524735552 JIQKUIPSONOOFC-UHFFFAOYSA-N 329.378 -0.834 0 40 EBAB O=C(NCCO)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 5315149 LWKANJFZJLSKOS-UHFFFAOYSA-N 327.362 -0.727 0 40 EBAB CC(C)NS(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1 19815430 GQQNESHCCCKQBN-UHFFFAOYSA-N 328.438 -0.117 0 40 EBAB OC[C@H]1O[C@H](Oc2c[nH]c3cc(Cl)ccc23)[C@@H](O)[C@@H](O)[C@@H]1O 38476924 OQWBAXBVBGNSPW-DGTMBMJNSA-N 329.736 0.000 0 40 EBAB in-vitro CCNC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 40497366 GPGHWBJRDIFJBB-BETUJISGSA-N 348.469 -0.906 0 40 EBAB C[C@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C(N)=O)cc1 48309832 ATRIERBXIMHXCZ-LLVKDONJSA-N 327.406 -0.216 0 40 EBAB Nc1nc(-c2ccccn2)nn1C(=O)CN1CCS(=O)(=O)CC1 58407544 LVBQBVOEBXQUPM-UHFFFAOYSA-N 336.377 -0.707 0 40 EBAB O=S1(=O)CC[C@H](CNCc2cnc(N3CCOCC3)nc2)C1 65529400 JKVLXEZIHKJFBI-GFCCVEGCSA-N 326.422 -0.163 0 40 EBAB NC(=O)C(NC(=O)CCc1ncc(-c2ccccc2F)o1)C(N)=O 71795595 WACSUWDEGVVZGC-UHFFFAOYSA-N 334.307 -0.131 0 40 EBAB CCc1nnc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)s1 95457225 KRIBMEWQXILBDS-UHFFFAOYSA-N 331.379 -0.701 0 40 EBAB COCCn1cc2c(n1)[C@@H](CNC(=O)CS(C)(=O)=O)OCC2 96068165 CHHHUOGAYIAOQU-LLVKDONJSA-N 331.394 -0.696 0 40 EBAB CS(=O)(=O)N1CC2(C1)[C@H](COc1ccccn1)CCS2(=O)=O 247527341 NLHBOXWNYLFVFW-NSHDSACASA-N 346.430 -0.091 0 40 EBAB O=C(Cn1ncccc1=O)N[C@@H]1CCN(c2nccn3cnnc23)C1 575414412 FFUNVFJQQVLLAB-LLVKDONJSA-N 340.347 -0.924 0 40 EBAB COC[C@@]1(CC(N)=O)CN(Cc2c(C)nn(C)c2OC)CCO1 585279181 UYGXCJTZQKCKJQ-OAHLLOKOSA-N 326.397 -0.170 0 40 EBAB CCn1cc(CN2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1 607854191 YIGXKTLPSMVCJU-LBPRGKRZSA-N 329.426 -0.918 0 40 EBAB CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)[C@H]3NCC[C@@H]3O)C[C@H]1O2 1565548120 SBGDAAJJBTWDPF-YHQUGGNUSA-N 325.409 -0.903 0 40 EBAB O=C(COC(=O)c1ccc(O)cc1O)N[C@H]1CCS(=O)(=O)C1 5493734 QAWMJOQBJNJYSU-QMMMGPOBSA-N 329.330 -0.442 0 40 EBAB NS(=O)(=O)c1ccc(CNC(=O)C(=O)NCc2ccco2)cc1 20768974 ITUDZCYGAQIJHX-UHFFFAOYSA-N 337.357 -0.140 0 40 EBAB Cn1c(CN2CCN(C(=O)c3ccco3)CC2)cc(=O)n(C)c1=O 22474773 JADFOVIDVUBIGH-UHFFFAOYSA-N 332.360 -0.365 0 40 EBAB CNC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cn1C 46796774 SWFFTXUDCWJXFG-SECBINFHSA-N 328.394 -0.729 0 40 EBAB 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NC(=O)[C@H]1CCCCN1C(=O)CN1CCCC[C@H]1Cn1cncn1 72253340 GJSUNYRDVZQTTP-UONOGXRCSA-N 334.424 -0.001 0 40 EBAB C[C@H]1CO[C@H](CO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 89941307 IPPTXEWEKUQTRU-JQWIXIFHSA-N 340.401 -0.257 0 40 EBAB CC(=O)N1CCC(O)(CN2C[C@@H]3CCCN3C[C@@H]2CCO)CC1 585284719 VKFXVVSBTWHHIG-HOTGVXAUSA-N 325.453 -0.109 0 40 EBAB COCCNC(=O)[C@@H]1CCc2c(C(=O)NCCCCO)ncn2C1 2055714536 GEZBYOWELFNFEX-GFCCVEGCSA-N 338.408 -0.290 0 40 EBAB C[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccco1 12532339 YPYRFOQQAWGXFO-VIFPVBQESA-N 331.332 -0.096 0 40 EBAB NC(=O)CC[C@@H](NC(=O)Cc1nnc(O)c2ccccc12)C(=O)O 13552805 APFMGTXHBDJJMV-SNVBAGLBSA-N 332.316 -0.287 0 40 EBAB COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)NN2C 19171963 PCAODRUFLWIPGF-MCIONIFRSA-N 335.360 -0.108 0 40 EBAB CN1CCO[C@H](CNCCC(=O)N2CCN(c3ncccn3)CC2)C1 69568997 YMRGIWKQHDPQIF-OAHLLOKOSA-N 348.451 -0.565 0 40 EBAB CCN1C[C@]2(CC1=O)CN(C(=O)C(C)C)CCN(S(C)(=O)=O)C2 96036197 YCUYLIZKSWRYRZ-OAHLLOKOSA-N 345.465 -0.015 0 40 EBAB 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348.451 -0.352 0 40 EBAB O=C(CN1CCN(C(=O)CN2CCOCC2)CC1)N1CCCCC1 95348470 QRRXKZXUFXJUSU-UHFFFAOYSA-N 338.452 -0.525 0 40 EBAB CS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1 96040664 NDUPHOKXCKPPLY-UHTWSYAYSA-N 340.405 -0.355 0 40 EBAB Cc1nccn1CC(=O)NCCn1c(=O)[nH]c2ncccc2c1=O 225794987 BGISENWGDCQRGN-UHFFFAOYSA-N 328.332 -0.594 0 40 EBAB CC(=O)N1CCN(C(=O)Cn2nc(C)cc2C)C[C@@H]1C(=O)N(C)C 257241231 HXFLFGXAWNIVJK-CQSZACIVSA-N 335.408 -0.353 0 40 EBAB Cc1n[nH]cc1CN1C[C@@H](O)[C@](O)(CNC(=O)c2cscn2)C1 257262104 LKAXIMJOQZJFIB-OCCSQVGLSA-N 337.405 -0.488 0 40 EBAB COc1ccccc1[C@H]1CNCCN1C(=O)CNS(C)(=O)=O 257337167 YRSLRAFMRHWBQB-GFCCVEGCSA-N 327.406 -0.283 0 40 EBAB Cc1cnnn1Cc1nnc2n1CCCN(C(=O)c1ncn(C)n1)C2 1565553449 ZCKXMAOREIGLFQ-UHFFFAOYSA-N 342.367 -0.599 0 40 EBAB O=C(NCC1CC1)[C@H]1C[C@H]2CN(C(=O)Cn3ccccc3=O)C[C@H]1O2 1565555803 PPFMLDIJJFWGEE-SOUVJXGZSA-N 345.399 -0.010 0 40 EBAB N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1 13519290 XQHMUSRSLNRVGA-TURQNECASA-N 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COc1ccc(C(=O)CN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC 575420564 CEAFSRODCKGSJH-PWSUYJOCSA-N 329.374 -0.366 0 40 EBAB CCOC(=O)[C@@H](N)C(=O)Nc1ccc(CN2C(=O)CNC2=O)cc1 595926645 JYVWXOARLHWOPS-LBPRGKRZSA-N 334.332 -0.433 0 40 EBAB Cn1c(=O)n(C)c2cc(/C=C3/NC(=O)N(CC(=O)O)C3=O)ccc21 5018849 XWPYAJFOXCQESP-WEVVVXLNSA-N 330.300 -0.146 0 40 EBAB C[C@@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCCO1 27914228 FXRAIZFRXSWZLV-NXEZZACHSA-N 335.364 -0.883 0 40 EBAB NC(=O)CN(CC(=O)N1CCN(c2ncccn2)CC1)C1CCCC1 52826447 CONNIPZQBMNWCM-UHFFFAOYSA-N 346.435 -0.145 0 40 EBAB CC[C@H]1CN(C(=O)CNS(=O)(=O)c2cn(C)c(C)n2)CCO1 69417694 RQFIIXVAYJMNNJ-NSHDSACASA-N 330.410 -0.356 0 40 EBAB CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cc(C)nc(O)n2)C1 257237613 HHHOGYVTWJMUSC-LLVKDONJSA-N 335.364 -0.843 0 40 EBAB Cc1nnc2ccc(N3CC(N(C)c4cc(=O)n(C)cn4)C3)nn12 585593092 HQGDIRNVIXJVDU-UHFFFAOYSA-N 326.364 -0.149 0 40 EBAB COc1ccc(S(=O)(=O)N2CC(N3CCNC(=O)C3)C2)cc1C 1260636504 UBZPHGFTJBLPRM-UHFFFAOYSA-N 339.417 -0.192 0 40 EBAB CS(=O)(=O)NCCC(=O)N1CCN(Cc2cccnc2)CC1 44916135 HEBSYHXYLYTGDU-UHFFFAOYSA-N 326.422 -0.335 0 40 EBAB CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCC[C@H](C(N)=O)C1 58369195 WEVISZSPUZNYRP-NWDGAFQWSA-N 347.437 -0.154 0 40 EBAB COC[C@H](O)CN(C)C(=O)NC[C@@]1(N2CCOCC2)CCSC1 65444001 YIVZWANOPIFYEZ-HIFRSBDPSA-N 347.481 -0.157 0 40 EBAB CC(C)(O)CN1CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)CC1 69807635 RRXBHVXVCJYPJD-ZDUSSCGKSA-N 347.481 -0.427 0 40 EBAB CCOC[C@@H](O)CN1CCN(C(=O)[C@@H](C)N2CCN(C)CC2)CC1 71882236 GVPZMYHPAKDPPE-CVEARBPZSA-N 342.484 -0.836 0 40 EBAB Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCN(CCO)CC1)CS2 85473601 KBHXIEGKIZVJQQ-GFCCVEGCSA-N 338.433 -0.590 0 40 EBAB CC(=O)CCc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253612018 IDONYWHRKBUDOR-ARKGTOAJSA-N 326.345 -0.613 0 40 EBAB endogenous,in-man O=C(Cn1nnc2ccccc21)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257269860 MRROPYFCLMEXAL-HUUCEWRRSA-N 331.376 -0.665 0 40 EBAB C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)n1nc2c(cc1=O)CCC2 585150228 HALJAXTYJNPBPD-KOLCDFICSA-N 325.390 -0.404 0 40 EBAB CCCn1nccc1C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 643586256 PSRJDSCDARWCGJ-KFWWJZLASA-N 338.408 -0.829 0 40 EBAB NC(=O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9513754 KDFWOPTWZQOQHC-ZDUSSCGKSA-N 341.320 -0.765 0 40 EBAB CC(C)N1CCC(CNC(=O)C(=O)NCCN2CCOCC2)CC1 12441377 TYKRVDMMTOKVHC-UHFFFAOYSA-N 340.468 -0.329 0 40 EBAB CCN(CC)C(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 40513756 WYKIAYBHSLUJFA-UHFFFAOYSA-N 337.424 -0.337 0 40 EBAB CN1CCN(CCNC(=O)CCn2nnc3ccccc3c2=O)CC1 53718210 HHGQTAWMCSXVRR-UHFFFAOYSA-N 344.419 -0.455 0 40 EBAB CS(=O)(=O)NCCNC(=O)[C@H]1CSCN1C(=O)C1CCCC1 69899917 PGLUTVDOMQLRFU-LLVKDONJSA-N 349.478 -0.257 0 40 EBAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCO)cc1OC 107746899 LYAWJNYDKWDDKU-SNVBAGLBSA-N 346.405 -0.131 0 40 EBAB Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 519405 YUDPTGPSBJVHCN-SLZITWOASA-N 338.312 -0.720 0 40 EBAB biogenic,in-vitro COC(=O)[C@@H](CSC)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 1735111 YUMMIJKIJZBBFG-XNPJLODASA-N 327.362 -0.594 0 40 EBAB OC[C@@H](O)[C@@H]1O[C@@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H]1O 3878474 DMJLINCGGJWZRU-CSYMLDBXSA-N 334.166 -0.339 0 40 EBAB CCOC(=O)CCn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 4250918 UYCWYBQGUJOTEP-UHFFFAOYSA-N 333.348 -0.052 0 40 EBAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(N)=O)cc1 7819348 JZJAKYBPRROTPT-WPRPVWTQSA-N 342.373 -0.027 0 40 EBAB Cn1nc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2ccccc2c1=O 14162567 UHCCXGUSEBAISO-JTQLQIEISA-N 333.300 -0.019 0 40 EBAB NC(=O)CCS(=O)(=O)CCN1CCN(c2ccc(O)cc2)CC1 23640435 SOYPDZYMAHALMS-UHFFFAOYSA-N 341.433 -0.196 0 40 EBAB CC[C@H](CO)Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 28218625 IDUUEMBENYQJIV-GFCCVEGCSA-N 338.412 -0.272 0 40 EBAB O=C(NCCCN1CCOCC1)C(=O)Nc1n[nH]c2ncccc12 40284360 TVQRYRLWFMATRS-UHFFFAOYSA-N 332.364 -0.265 0 40 EBAB CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)N1CCC[C@H](C(N)=O)C1 58369194 WEVISZSPUZNYRP-RYUDHWBXSA-N 347.437 -0.154 0 40 EBAB CN(C(=O)CN1CCC[C@@H]1Cn1cccn1)[C@H]1CCS(=O)(=O)C1 69626903 KIJDIGMONGTCKO-KGLIPLIRSA-N 340.449 -0.007 0 40 EBAB CC(=O)OC[C@H]1O[C@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 83261403 LMVYBLMOENOGGK-RGDJUOJXSA-N 347.320 -0.972 0 40 EBAB N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12 87493260 IJFJSSRZSJFXFO-ZWNOBZJWSA-O 332.365 -0.797 0 40 EBAB Cc1n[nH]c(SCCNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n1 222557316 PRBDVYUWCLAZIJ-SNVBAGLBSA-N 347.466 -0.007 0 40 EBAB CC(=O)N1CCC(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)CC1 257273667 NHQIPXYRBSDETE-QGZVFWFLSA-N 339.436 -0.460 0 40 EBAB COCC(=O)N1CC2(C1)OCC[C@@H]2CCNC(=O)c1ccnn1C 306130618 JLBKPUWXLOHLMY-LBPRGKRZSA-N 336.392 -0.196 0 40 EBAB COCCN1[C@@H]2CN(C3CCOCC3)C[C@@H]2OCCS1(=O)=O 1534645912 SOAQNWOCLBEJQG-KGLIPLIRSA-N 334.438 -0.473 0 40 EBAB COc1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 3303638 UKFMXDUZJOHUMR-UHFFFAOYSA-N 347.327 -0.286 0 40 EBAB CS(=O)(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 20729026 MBYBRLIBYMSCSV-NSHDSACASA-N 325.390 -0.295 0 40 EBAB COCCN(C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)C1CC1 40553589 DWPJHGPODVJTTF-UHFFFAOYSA-N 332.360 -0.117 0 40 EBAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCC(=O)O)cc2)C1=O 61993532 KMPDTIGNKGLQEQ-QMMMGPOBSA-N 326.330 -0.187 0 40 EBAB CNS(=O)(=O)c1ccc(CNC(=O)c2nccnc2N)s1 95948528 KQJBMKHYPWPQOM-UHFFFAOYSA-N 327.391 -0.042 0 40 EBAB C[C@@H](C(=O)N1CC(S(=O)(=O)N2CCOCC2)C1)n1cccn1 95999300 YOUAPIBFOVVHSM-NSHDSACASA-N 328.394 -0.683 0 40 EBAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)N(C)C 257238313 HKKQOEVPONQAKE-AWEZNQCLSA-N 340.449 -0.275 0 40 EBAB CN(C)S(=O)(=O)N1C[C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1 257256886 KNHLJEMENNRGPW-ZIAGYGMSSA-N 339.417 -0.095 0 40 EBAB Cc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1 257286149 PKMMMQLONSIKCB-CHWSQXEVSA-N 344.437 -0.599 0 40 EBAB CCS(=O)(=O)CCN1Cc2ccnn2[C@H](CNC(=O)N(C)C)C1 306123179 AGMUSHPDWBIEBW-CYBMUJFWSA-N 343.453 -0.054 0 40 EBAB OCCCN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(Cc1cccnc1)C2 514289193 JDOXFTDPDJWHJF-IAGOWNOFSA-N 332.448 -0.231 0 40 EBAB biogenic,in-vitro Cn1c(=O)ccn(CC(=O)N2C[C@H](N)CC[C@@H]2C(F)(F)F)c1=O 583619807 JNCOTBAJJQZKBH-RKDXNWHRSA-N 334.298 -0.572 0 40 EBAB CC(=O)[C@@H](C)n1c(N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 265766 LLYBGOJXAYEHTB-SNVBAGLBSA-N 348.407 -0.665 0 40 EBAB CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(C(=O)OC)nn1 4260880 JQUTWNWLECQULN-LNFKQOIKSA-N 326.309 -0.482 0 40 EBAB biogenic,in-vitro C[C@H](O)Cn1c(NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C 4318077 FMGAKURHPVRCEA-VIFPVBQESA-N 330.348 -0.189 0 40 EBAB O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccc2c(c1)OCO2 4349183 UEXQBXWMURIGGD-UHFFFAOYSA-N 333.300 -0.159 0 40 EBAB O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCOCC2)[C@H]1O 12484106 BIZJGGGSOWBYGA-DGXTUMSLSA-N 349.387 -0.007 0 40 EBAB biogenic,in-vitro O=C1CCc2cc(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)O)ccc2N1 13028673 RYUVQTYLFCNOEJ-SKDRFNHKSA-N 340.357 -0.220 0 40 EBAB COCC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 40510753 JRYGNQMGWHTIKK-RYUDHWBXSA-N 335.426 -0.869 0 40 EBAB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(C(N)=O)n(C)c1 72282382 FSFGREMFHRXYON-WDEREUQCSA-N 326.422 -0.019 0 40 EBAB CCc1ccc(O)c(C(=O)NCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 75126300 XCCPVRDNEKHCKE-LLVKDONJSA-N 340.401 -0.012 0 40 EBAB COc1nn(C)cc1C(=O)N1CCN(c2cc(=O)n(C)c(O)n2)CC1 1565520650 ASJKZCDWBREECY-UHFFFAOYSA-N 348.363 -0.810 0 40 EBAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34868693 ZRAWPYYLRZSVEU-QSLWVIQJSA-N 347.320 -0.972 0 40 EBAB CCc1nnc(CN2CCN(C[C@H](O)Cn3cccn3)CC2)n1C 71877506 WMFDRBBADNYIIQ-AWEZNQCLSA-N 333.440 -0.247 0 40 EBAB NC(=O)[C@H]1CN(C(=O)[C@H]2COCC(=O)N2Cc2ccccc2)CCO1 89834783 FILGTBBQXQEQCT-ZIAGYGMSSA-N 347.371 -0.873 0 40 EBAB NCCOCCOCCOCCOCCOCCOCC(=O)O 201796895 JMFLUGZQOTYAKZ-UHFFFAOYSA-N 339.385 -0.871 0 40 EBAB CC(C)C[C@H]1[C@H](N2CCOCC2)C(=O)NC(=O)[C@@H]1N1CCOCC1 238937457 VOJDOISGXKTCSB-QKDCVEJESA-N 339.436 -0.293 0 40 EBAB CCn1nc(C(=O)N2C[C@@H](O)[C@H](N3CCN(C(C)=O)CC3)C2)cc1C 257220311 DKIRLNVVJMVOKJ-HZPDHXFCSA-N 349.435 -0.439 0 40 EBAB O=C(CCc1ccccc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 585287954 JSTWPJMXSMKIQZ-NUJGCVRESA-N 334.416 -0.116 0 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349.391 -0.540 0 40 EBAB CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc(=O)n(C)c2ccccc12 67654859 DSEQFORPWMNKDE-HZMBPMFUSA-N 328.372 -0.174 0 40 EBAB CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CN1C(=O)COc2ccc(C)cc21 67982236 RVTGRDLQDTWTDC-AAEUAGOBSA-N 346.387 -0.605 0 40 EBAB CCS(=O)(=O)NCCNC(=O)N[C@@H]1c2ccccc2C[C@H]1O 95351272 VDQMXXBJIISKRS-CHWSQXEVSA-N 327.406 -0.117 0 40 EBAB COC(=O)c1ccccc1N1C(=O)[C@H]2ON3CCOC[C@@H]3[C@@H]2C1=O 100920569 LQOAJHYLUTUMQM-AGIUHOORSA-N 332.312 -0.023 0 40 EBAB CS(=O)(=O)c1cncnc1C1CCN([C@@H]2COC[C@@H]2O)CC1 257264259 LTQJJIOVNFKQAC-NEPJUHHUSA-N 327.406 -0.181 0 40 EBAB O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(N2C(=O)CCC2=O)c1 110511 GGGMBCSJAQSAHO-UHFFFAOYSA-N 328.284 -0.031 0 40 EBAB COCCCn1c(C)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12 4912014 CBKSZHWSVUYPKZ-UHFFFAOYSA-N 349.391 -0.123 0 40 EBAB CCCCNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5138983 OQQOFNMNLZCUPG-YTDXRRJTSA-N 338.368 -0.768 0 40 EBAB CCOC(=O)[C@]12CCC[C@]1(O)N(NC(N)=O)C(C)=C2C(=O)OC 5834768 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10157036 YABSKOHSTZTHPF-UHFFFAOYSA-N 336.337 -0.590 0 40 EBAB Cn1nccc1CNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12974923 XMUPRYPOUWHONL-UHFFFAOYSA-N 328.332 -0.704 0 40 EBAB Cc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 29656248 UXZWTOUTWQADDM-UHFFFAOYSA-N 344.371 -0.075 0 40 EBAB CC(C)=CC[C@@H](O)/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31169743 PBPYEEMQIFDGSQ-LABKNWELSA-N 332.393 -0.534 0 40 EBAB biogenic,in-vitro Cc1cc(CS(=O)(=O)CC(=O)N[C@H]2CCCCNC2=O)on1 40528538 FFPYYNSTLQDJAU-NSHDSACASA-N 329.378 -0.317 0 40 EBAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(CCO)CC1 75568273 SLTBEALGTMWJOD-UHFFFAOYSA-N 332.360 -0.360 0 40 EBAB CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)C[C@H](C(N)=O)C1 257235807 GZOVLYLOQMJQHI-CYBMUJFWSA-N 328.376 -0.244 0 40 EBAB Cn1c(=O)c2sccc2n2c(Cn3nnn(C4CC4)c3=O)nnc12 574004094 TXBDYIBXXKLHSE-UHFFFAOYSA-N 344.360 -0.221 0 40 EBAB COC(=O)CCNC(=O)[C@@H]1CS[C@@H](C)N1C(=O)C1CC(=O)C1 585088089 JNRFBAGVQQXOQV-KWQFWETISA-N 328.390 -0.065 0 40 EBAB Cn1cc(N2C[C@H](C(=O)Nc3ccc4c(n3)OCCO4)CC2=O)cn1 585123866 IIFXVPDAZZCFCJ-SNVBAGLBSA-N 343.343 0.578 0 40 EBAB C[C@H]1C[C@@H](Nc2ncccn2)CN1C(=O)c1cc(=O)n2[nH]cnc2n1 1069120963 GQOSWGRHYYDLGN-VHSXEESVSA-N 340.347 -0.077 0 40 EBAB COCCNC(=O)c1cnc2n1[C@H](CNC(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565553101 KQFNHUSFNGCPNZ-UUIJZJDISA-N 348.403 -0.245 0 40 EBAB CC(C)NC(=O)[C@H](C)N1CCN(CC(=O)N2CCOCC2)CC1 23289240 TXBYEQGEDNPCFZ-AWEZNQCLSA-N 326.441 -0.624 0 40 EBAB CC(C)(C)c1nnnn1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 54446812 CAKQCZYOFNISOJ-LBPRGKRZSA-N 342.469 -0.267 0 40 EBAB CCS(=O)(=O)c1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2C)cc1 65562626 OCZYLFQEYOKIKD-JTQLQIEISA-N 346.430 -0.011 0 40 EBAB O=C(Cn1c(=O)n(CCO)c(=O)c2ccccc21)N1CCOCC1 71280036 LTTCEAFYIOAPMM-UHFFFAOYSA-N 333.344 -0.986 0 40 EBAB CC(=O)N1CCN(C(=O)CN2CCC[C@H](N3CCNC3=O)C2)CC1 71841134 SHLUSUWNLOCHFX-AWEZNQCLSA-N 337.424 -0.833 0 40 EBAB CC(=O)NC[C@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O 77263819 ASUWAAYZRYVKPD-KFWWJZLASA-N 342.417 -0.556 0 40 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CCOCCn1c(NCCCOC)nc2c1c(=O)[nH]c(=O)n2C 1900540 MOGKICPGFIJZJF-UHFFFAOYSA-N 325.369 -0.092 0 40 EBAB COC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 33330761 JKQNJOPWJWNHGL-UHFFFAOYSA-N 339.329 -0.041 0 40 EBAB C[C@H](CNC(=O)NC1CCN(S(C)(=O)=O)CC1)N1CCOCC1 45406686 KAIYKPZMDXQXKQ-GFCCVEGCSA-N 348.469 -0.570 0 40 EBAB CN(CC(=O)NCCNc1ncccn1)c1ncnc2[nH]cnc12 57061963 YCFUXJXUHXTPBB-UHFFFAOYSA-N 327.352 -0.193 0 40 EBAB CN1CCN(C(=O)CNCc2cnc(N3CCOCC3)nc2)CC1 71837132 UOWNOPMYUAILNN-UHFFFAOYSA-N 334.424 -0.823 0 40 EBAB CC[C@@]1(C)NC(=O)N(NC(=O)CN[C@H]2CCc3nc(C)nn3C2)C1=O 72268048 WQUHBRMIZDOAMZ-ZUZCIYMTSA-N 349.395 -0.757 0 40 EBAB CS(=O)(=O)NCCCNc1cc(N2CCC[C@@H]2CO)ncn1 72276063 JJKBWKMVHVWEGJ-LLVKDONJSA-N 329.426 -0.211 0 40 EBAB Cn1c(CS(=O)(=O)Cc2nc(C3CC3)no2)cc(=O)n(C)c1=O 89741055 HFWSZNMJSDWFEI-UHFFFAOYSA-N 340.361 -0.541 0 40 EBAB Cn1nnc2c1[C@H](COCCN1CCCC1)CN(S(C)(=O)=O)C2 96045483 IDEWNZFBHXUFPQ-LBPRGKRZSA-N 343.453 -0.214 0 40 EBAB CS(=O)(=O)N[C@H]1CCCN(c2ncnc3c2cnn3CCO)C1 97200280 QZFGFZRTFWBLKY-JTQLQIEISA-N 340.409 -0.663 0 40 EBAB O=C(O)c1cccc(N2C(=O)C[C@@H](N3CCN(CCO)CC3)C2=O)c1 100856796 CMPQGJNQWHTXNX-CQSZACIVSA-N 347.371 -0.373 0 40 EBAB CC(=O)NC1CCN(C[C@@]2(O)CCN(C(=O)c3cnn(C)c3)C2)CC1 257225612 FGZRUEXUJBEFQN-KRWDZBQOSA-N 349.435 -0.402 0 40 EBAB CCn1c(=O)n(CC(=O)N2CCC(C(N)=O)CC2)c2cccnc21 12222285 QHEBCXYCXAVOJB-UHFFFAOYSA-N 331.376 -0.058 0 40 EBAB CNC(=O)NC(=O)CN1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 23057627 MTUYDWKMZJKDBQ-ZDUSSCGKSA-N 339.440 -0.539 0 40 EBAB CN1CCN(C(=O)c2cc(C(=O)N3CCN(C)CC3)n(C)n2)CC1 36617935 IYHZFRXCCOWWGM-UHFFFAOYSA-N 334.424 -0.805 0 40 EBAB C[C@@H](Nc1cccc(C(N)=O)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 43303783 ANAVOKBWCDCSFD-MRVPVSSYSA-N 345.359 -0.552 0 40 EBAB CC(=O)N1CCCN([C@H]2CN(CCCS(N)(=O)=O)C[C@@H]2C)CC1 89937248 UXRYYPBARRHLCB-ZFWWWQNUSA-N 346.497 -0.461 0 40 EBAB CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 96057863 BNBGEDBUGPVZKF-GZBFAFLISA-N 334.376 -0.047 0 40 EBAB Cc1nnsc1CNC(=O)[C@]1(C)CN(S(C)(=O)=O)CCO1 257284833 PEMRWGMFZTUIFH-NSHDSACASA-N 334.423 -0.487 0 40 EBAB CN(CCO)C[C@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1O 585292000 WMJKKHROYCTUBE-ZBFHGGJFSA-N 342.823 -0.259 0 40 EBAB CC(C)N1C[C@]2(COCC1=O)CN(C(=O)c1nccn1C)CCO2 2037984830 PCJORINUXMUSJH-INIZCTEOSA-N 336.392 -0.102 0 40 EBAB Nc1nc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n[nH]1 14242659 BHHSGBMNRZGDGV-UHFFFAOYSA-N 338.393 -0.333 0 40 EBAB Cn1cc(NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)cn1 25306733 HCXQETXJIFLBFK-UHFFFAOYSA-N 328.126 -0.329 0 40 EBAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(N)=O)cc1 40456795 JZJAKYBPRROTPT-PSASIEDQSA-N 342.373 -0.027 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)Cn2ccnc2)n(C)c1 42535349 NARZCRRYTUUEQM-JTQLQIEISA-N 325.394 -0.052 0 40 EBAB CC(C)OCCCNC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 48290636 UYCLRTWPEXUKRV-STQMWFEESA-N 346.449 -0.047 0 40 EBAB C[C@@H](NC(=O)Cn1nnc(-c2ccccc2)n1)C(=O)N1CCOCC1 58224208 QZVBEOJTVDAPMQ-GFCCVEGCSA-N 344.375 -0.296 0 40 EBAB C[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)c1ccc2c(c1)NC(=O)CO2 69367606 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CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)C2CCCC2)[C@@H](O)[C@H]1O 12603888 LDEGHLAPFQRIRZ-MYZSUADSSA-N 328.409 -0.303 0 40 EBAB biogenic,in-vitro Cc1cccc2oc(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 31161177 DXBGTODWNFZHCD-LMXXTMHSSA-N 338.312 -0.720 0 40 EBAB biogenic,in-vitro NC(=O)C(NC(=O)NCCOc1cccc(C(F)(F)F)c1)C(N)=O 45440571 UTFJMGCTCWQTLL-UHFFFAOYSA-N 348.281 -0.277 0 40 EBAB Cn1nc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1NC(=O)C1CC1 46089125 XOBGMDUIFFHFNG-VIFPVBQESA-N 326.378 -0.315 0 40 EBAB COC(=O)c1cc(S(=O)(=O)NCCN2CCOCC2)c(C)o1 84028441 KIZWQZIOLGLBQJ-UHFFFAOYSA-N 332.378 -0.015 0 40 EBAB Cc1cc(NC(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1 95955083 QJPUTFPHTCISQD-UHFFFAOYSA-N 331.398 -0.318 0 40 EBAB COCCN1C(=O)CO[C@H]2CN(S(=O)(=O)C3CCCC3)C[C@@H]21 257216079 CSZRPMUPPFIMBA-STQMWFEESA-N 332.422 -0.183 0 40 EBAB Cn1nc(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)ccc1=O 390830310 KCLODOZIKHXGRV-JTQLQIEISA-N 340.347 -0.773 0 40 EBAB CS(=O)(=O)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O 247533456 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C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCO[C@H](CN(C)C)C1 69849482 LBIZYTYVTBSMJX-MGPQQGTHSA-N 347.481 -0.717 0 40 EBAB CN(C)CCn1cc(NC(=O)C(=O)NC[C@@H](C2CC2)N(C)C)cn1 79111330 IZHNUAZWAYERJU-AWEZNQCLSA-N 336.440 -0.160 0 40 EBAB COC(=O)COc1ccc(S(=O)(=O)NCC(=O)N(C)C)cc1F 226687351 DQXOEQHMCBFXNI-UHFFFAOYSA-N 348.352 -0.256 0 40 EBAB CNC(=O)[C@@H]1CN(C(=O)c2cnn(C)c2)CCN(C2CCOCC2)C1 257202633 AMRSGRDURHRATC-AWEZNQCLSA-N 349.435 -0.281 0 40 EBAB CC(=O)N1CCN(C(=O)CN2CCCCCC2=O)C[C@H](C(N)=O)C1 257216717 CVURGXQGFDQOFJ-CYBMUJFWSA-N 338.408 -0.819 0 40 EBAB CC(=O)N1CCN(C[C@]2(O)CCCN(C(=O)c3c[nH]cn3)CC2)CC1 257326427 WXEADQDFASHCMM-KRWDZBQOSA-N 349.435 -0.069 0 40 EBAB Cn1cc(CN2C[C@@H]3Oc4ncccc4S(=O)(=O)N[C@@H]3C2)cn1 514289705 NOUYQHWBUXKEKN-NEPJUHHUSA-N 335.389 -0.261 0 40 EBAB biogenic,in-vitro COCCNC(=O)c1cnc2n1C[C@H](NC(=O)c1ncn(C)n1)CC2 1614941189 VEXJSMYLCFGAMJ-SNVBAGLBSA-N 347.379 -0.867 0 40 EBAB CN(C)C(=O)C1(n2cccn2)CCN(C(=O)Cn2ccnn2)CC1 2055772333 YPPYNEQSPZHAAF-UHFFFAOYSA-N 331.380 -0.419 0 40 EBAB Cn1c(CNC(=O)CNC(=O)/C=C/c2ccco2)cc(=O)n(C)c1=O 6662881 IUXGVVHKYWBDJU-AATRIKPKSA-N 346.343 -0.877 0 40 EBAB CCS(=O)(=O)N1CCN(CCNC(=O)c2cccnc2)CC1 72242618 VLVCXBLYKUMRKA-UHFFFAOYSA-N 326.422 -0.221 0 40 EBAB Cc1nc(O)nc(O)c1/C=C\C(=O)N[C@@H](CO)C[S@@](=O)C(C)C 104184607 RVSZUIXUXSXYCO-CDLGDTQFSA-N 343.405 -0.156 0 40 EBAB COc1ccccc1CC(=O)N1CC[C@@](O)(CNC(C)=O)[C@H](O)C1 257199727 AAPSWNVIKIUWRB-NVXWUHKLSA-N 336.388 -0.302 0 40 EBAB CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H](C)n2cccn2)CCO1 681943352 LXALEZWFXYGXMM-YPMHNXCESA-N 338.364 -0.395 0 40 EBAB Cn1c(=O)c2ncn(C[C@H](O)COc3ccccc3)c2n(C)c1=O 2035136 VEZSOJLJKGEYKH-NSHDSACASA-N 330.344 -0.126 0 40 EBAB C[C@@H]1Oc2ccc(S(=O)(=O)NCCn3cncn3)cc2NC1=O 12187747 ARMOWRRAHOQNOZ-VIFPVBQESA-N 337.361 -0.024 0 40 EBAB CNc1ncc(C(=O)N2CCO[C@@](C)(C(=O)N3CCOCC3)C2)cn1 19746968 URPDRKQZJGGZPF-MRXNPFEDSA-N 349.391 -0.392 0 40 EBAB CNC(=O)c1cccc(CNC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1 29220932 YMRPCEBGJCFIMN-UHFFFAOYSA-N 344.371 -0.020 0 40 EBAB Cn1c(CN2CCc3ccccc3[C@@H]2C(N)=O)cc(=O)n(C)c1=O 69568209 HTZKJHUALSYFQF-OAHLLOKOSA-N 328.372 -0.331 0 40 EBAB Cn1nc(C(=O)N2CCN(C[C@@H](O)c3ccco3)CC2)ccc1=O 85436714 XDWWQYLUZXOEIJ-CYBMUJFWSA-N 332.360 -0.135 0 40 EBAB CC(=O)N1CCCC[C@H]2CN(C(=O)CNS(C)(=O)=O)CC[C@H]21 257245019 INULVJRPUAQGEJ-QWHCGFSZSA-N 331.438 -0.215 0 40 EBAB CC(=O)N1CC2(CCN(S(=O)(=O)N(C)C)CC2)C[C@@]1(C)CO 257276210 NSUWTPKQEREDIY-ZDUSSCGKSA-N 333.454 -0.122 0 40 EBAB C[C@@]1(O)CN(C(=O)CCC(=O)O)CC[C@H]1n1cnc2c(N)ncnc21 257281122 ONSROHIDEPOIQZ-RFAUZJTJSA-N 348.363 -0.202 0 40 EBAB COc1ccc(S(=O)(=O)NCCN[C@H]2CCS(=O)(=O)C2)cc1 575426706 YMGVSPLDZDSYCV-NSHDSACASA-N 348.446 -0.250 0 40 EBAB C[C@@H](CN1CCOCC1)NC(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1 44943377 FJOWNJLEGKXFLC-JTQLQIEISA-N 347.375 -0.928 0 40 EBAB COCCN(C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)C1CC1 44955520 VSVMTAKTXIDAGV-WCQYABFASA-N 344.433 -0.341 0 40 EBAB C[C@H](O)CN1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1 71871170 UUAWUZODLWWVIO-HOCLYGCPSA-N 344.419 -0.018 0 40 EBAB Cc1cnn(CCNCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1 75604390 UYIKUFUDBGFPPR-UHFFFAOYSA-N 331.380 -0.772 0 40 EBAB CS(=O)(=O)NCc1nnc2n1CCN(C(=O)c1cccnc1)C2 96058925 ZQUCQQDBJZHFKW-UHFFFAOYSA-N 336.377 -0.622 0 40 EBAB CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](CN2CCCC2=O)C1 96188469 HDLQMPIDLQKQNY-ZDUSSCGKSA-N 333.392 -0.400 0 40 EBAB Cn1nccc1-c1nnn2c1CO[C@@H](CNC(=O)[C@H]1CCCO1)C2 96199225 RBGUBIFFCAOQNY-GXFFZTMASA-N 332.364 -0.127 0 40 EBAB CN(C)CCNc1c(N2CCN(c3ccccn3)CC2)c(=O)c1=O 101708408 VKOLNIJYBSMGND-UHFFFAOYSA-N 329.404 -0.022 0 40 EBAB COC(=O)CNS(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1 226687999 FNKUMDRHYQUDAK-UHFFFAOYSA-N 336.753 -0.345 0 40 EBAB CNC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2c1OC(C)(C)C2 252506307 VYUSALAKAGVZJO-SNVBAGLBSA-N 328.390 -0.215 0 40 EBAB CCn1cc(C(=O)N2CCO[C@H](CN(CC(=O)O)C(C)=O)C2)cn1 681944151 UHVPUCIPTPDDLL-ZDUSSCGKSA-N 338.364 -0.323 0 40 EBAB O[C@@H]1COC[C@@H]1N1CCN(c2nccc(N3CCOCC3)n2)CC1 2087122895 MMPORIBYEHJWPI-UONOGXRCSA-N 335.408 -0.805 0 40 EBAB CCOC(=O)[C@@H](CC(=O)OCC(C)=O)c1cn(C)c(=O)n(C)c1=O 3844392 GLHSTDVYOZRCNE-JTQLQIEISA-N 340.332 -0.747 0 40 EBAB biogenic O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O 34042772 BMRSEYFENKXDIS-QHAYPTCMSA-N 338.312 -0.352 0 40 EBAB endogenous,in-man Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nn1cnnc1 39916612 SZARIWCKLWQSSM-JTQLQIEISA-N 340.365 -0.194 0 40 EBAB CNS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCCNC2=O)n(C)c1 42480563 CFLUBCTWFLNQEO-SNVBAGLBSA-N 328.394 -0.668 0 40 EBAB Cc1cc(C)n(C[C@H]2CN(C[C@H](O)CN3CCOCC3)CCO2)n1 69370355 ZHVONEBLJFBTEA-IAGOWNOFSA-N 338.452 -0.106 0 40 EBAB Cn1nc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)ccc1=O 96122098 BQIQKDWPTFHVKQ-UHFFFAOYSA-N 337.357 -0.187 0 40 EBAB O=S(=O)(C1CC1)N1CCOC[C@@]2(C[C@@H](Cn3cnnc3)CO2)C1 96240617 UVQYYPQLZIBYDT-GXTWGEPZSA-N 342.421 -0.122 0 40 EBAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCO)c2cc(Cl)ccc21 101461725 XOPVTXQOXRQTHH-NSHDSACASA-N 325.752 -0.028 0 40 EBAB CC(=O)N1CCN(C[C@]2(O)CCCN(C(=O)c3ncc[nH]3)CC2)CC1 257212507 CDSQFOATSFZEOR-KRWDZBQOSA-N 349.435 -0.069 0 40 EBAB CN1CCN(C(=O)[C@H]2C[C@H]3CN(C(=O)[C@H]4[C@H]5COC[C@H]54)C[C@H]2O3)CC1 1565548715 HUSZGRQXOREKRN-AYYATWNNSA-N 349.431 -0.731 0 40 EBAB Cn1cccc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)c1=O 1565550825 GJYCWZXTYRSXHT-PWSUYJOCSA-N 325.390 -0.509 0 40 EBAB CC(C)C[C@H](NC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C(=O)O 4085364 MSFWLSGJKZIQDC-GDPRMGEGSA-N 346.405 -0.264 0 40 EBAB biogenic O=C(c1ncn2c(=O)n(Cc3ccccc3)nnc12)N1CCOCC1 8695114 WVXKNSRQEJTUCL-UHFFFAOYSA-N 340.343 -0.193 0 40 EBAB CC[C@@]1(c2ccc(NC(=O)C(=O)NCCO)cc2)CCC(=O)NC1=O 13733729 GIOPMCZZTYMEAM-KRWDZBQOSA-N 347.371 -0.182 0 40 EBAB O=C1CN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)CCN1 40510382 CAJPSNWADHZSDM-UHFFFAOYSA-N 329.316 -0.390 0 40 EBAB COc1ccc(CN2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1 42816196 AZSNYAUKIQQXFW-AWEZNQCLSA-N 346.387 -0.063 0 40 EBAB CC(=O)N1CCCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1 53355888 BELSHSGFMTZIMD-UHFFFAOYSA-N 336.392 -0.068 0 40 EBAB CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1 96057876 AORKRXPCQJRIOE-OUCADQQQSA-N 332.422 -0.185 0 40 EBAB O=C(CN[C@H]1CCCN(c2cccnn2)C1)N[C@H]1CCCCNC1=O 106867799 LEVPPMYARCWOGT-KBPBESRZSA-N 346.435 -0.180 0 40 EBAB CNC(=O)[C@H]1C[C@@H]2CN(Cc3nccs3)C[C@@H]2N1S(C)(=O)=O 306134659 NUVGPDDDQUJZTF-MXWKQRLJSA-N 344.462 -0.277 0 40 EBAB C[C@]1(O)CN(C(=O)CCC(=O)O)CC[C@@H]1n1ccc(O)nc1=O 2037792058 JDEUJNQLQIMIJM-XPTSAGLGSA-N 325.321 -0.662 0 40 EBAB Cc1ccc(C(=O)Nc2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c(=O)n2)cc1 5045720 CQWYJPHRKVKMEU-AGIUHOORSA-N 346.343 -0.160 0 40 EBAB COC(=O)[C@@]1(CO)N[C@@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 19209073 XNGFUCSBJACJDJ-MRHIQRDNSA-N 332.356 -0.226 0 40 EBAB O=C(CNC(=O)NCc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 32879794 JNLZHQCATVEIHU-GFCCVEGCSA-N 343.380 -0.072 0 40 EBAB Cc1nccn1-c1cc(CNC(=O)C[C@@H]2NC(=O)NC2=O)ccn1 58297148 BJNVPKBRLWGBPZ-NSHDSACASA-N 328.332 -0.210 0 40 EBAB CNC(=O)CN1CCOC[C@]2(C1)CN(C(=O)c1ccco1)CCO2 96076670 SAKSYZJRZOBLCR-INIZCTEOSA-N 337.376 -0.431 0 40 EBAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)NCC(=O)NCC(=O)O)C(=O)C2 101510712 YVQQRWQXXNKTBD-OTYXRUKQSA-N 346.405 -0.498 0 40 EBAB CS(=O)(=O)NCCc1ccc(C(=O)N[C@H]2CNC(=O)C2)s1 543566265 WHGWTKRCLWSRND-MRVPVSSYSA-N 331.419 -0.542 0 40 EBAB C[C@@H]1C[C@H](Nc2ncccn2)CN1C(=O)c1cc(=O)n2[nH]cnc2n1 1069120964 GQOSWGRHYYDLGN-ZJUUUORDSA-N 340.347 -0.077 0 40 EBAB O=S1(=O)CC[C@@H](N2C(=S)S[C@H]3CS(=O)(=O)C[C@H]32)C1 4813525 DBENEADLWSFRQB-PRJMDXOYSA-N 327.474 -0.327 0 40 EBAB O=C(NCCCO)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 5315155 RFMGSUMJFYZOOX-UHFFFAOYSA-N 341.389 -0.336 0 40 EBAB O=C(Cn1cnc2sccc2c1=O)N[C@@H]1CCS(=O)(=O)C1 7495099 CUWOBLRNIBWNOS-MRVPVSSYSA-N 327.387 -0.239 0 40 EBAB CNC(=O)OCc1nc(COC(=O)NC)nc(COC(=O)NC)n1 9556293 VHBRRLUALJSGED-UHFFFAOYSA-N 342.312 -0.560 0 40 EBAB O=C([C@H]1CCCO1)N1CCc2nc(N3CCOCC3)[nH]c(=O)c2C1 12144559 AVHHBGIVPHXWMA-CYBMUJFWSA-N 334.376 -0.330 0 40 EBAB COC(=O)c1sccc1NC(=O)C(=O)NCCN1CCOCC1 13689358 YUHNFUWMFRJXCP-UHFFFAOYSA-N 341.389 -0.078 0 40 EBAB 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326.349 -0.008 0 40 EBAB biogenic O=C(NCCO)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 5339554 VSKLDEIVTRRWJL-UHFFFAOYSA-N 327.362 -0.727 0 40 EBAB COC(=O)CNC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 20761476 SIQJDFXOUFOACG-UHFFFAOYSA-N 335.316 -0.297 0 40 EBAB biogenic CC(=O)Nc1ccc(OC[C@H](O)CN2CCN(CCO)CC2)cc1 22466477 NUZDPELWOLVKEG-MRXNPFEDSA-N 337.420 -0.005 0 40 EBAB CN(C)S(=O)(=O)NCCn1nc(-c2ccccn2)n(C)c1=O 38532786 FHTDWZRXJPVVII-UHFFFAOYSA-N 326.382 -0.960 0 40 EBAB Cn1ncc2c(=O)[nH]c(CN3CCC[C@H](N4CCNC4=O)C3)nc21 65434717 HCQXLEZGXFQNLW-JTQLQIEISA-N 331.380 -0.354 0 40 EBAB Cn1cc(S(=O)(=O)N2CCC(NC(=O)[C@@H]3CCCO3)CC2)cn1 95400465 USLUOPQGAMHLOL-ZDUSSCGKSA-N 342.421 -0.132 0 40 EBAB CNS(=O)(=O)c1ccccc1S(=O)(=O)N1C[C@H](O)C(C)(C)C1 252489492 JRXLBCXZZSRLMY-LBPRGKRZSA-N 348.446 -0.014 0 40 EBAB O=C(NC[C@]1(O)CCN(Cc2cscn2)C[C@H]1O)c1c[nH]cn1 257342554 ZPESPSDASZSVEU-TZMCWYRMSA-N 337.405 -0.406 0 40 EBAB COC(=O)CC[C@H](NC(=O)[C@@H]1CSC(C)(C)N1C=O)C(=O)OC 1761418 QCRKKXJZHWQMIP-UWVGGRQHSA-N 346.405 -0.093 0 40 EBAB NC(=O)[C@@H]1CCCN(CC(=O)N2CCN(c3ncccn3)CC2)C1 7448191 XTLFKJAGEYZALE-CYBMUJFWSA-N 332.408 -0.678 0 40 EBAB CCCCn1c(N)c(N(C)C(=O)CCNC(C)=O)c(=O)[nH]c1=O 32988974 AVYDYSNWOLXRNG-UHFFFAOYSA-N 325.369 -0.592 0 40 EBAB CCN(CC(=O)N(C)C)S(=O)(=O)c1cccc(-n2cnnn2)c1 58282591 KUGVEORFSPJLFW-UHFFFAOYSA-N 338.393 -0.239 0 40 EBAB O=C(CN1CCc2cncnc2C1)N1CCN(c2ncccn2)CC1 69489717 CCKISYLVKSNCHM-UHFFFAOYSA-N 339.403 -0.027 0 40 EBAB CCOC(=O)N1CCC(NC(=O)C2CN(S(C)(=O)=O)C2)CC1 70817785 VKQYMIARQHULID-UHFFFAOYSA-N 333.410 -0.385 0 40 EBAB CS(=O)(=O)N1CCN(C(=O)COC(=O)c2cncc(F)c2)CC1 95965753 DELOGXGASAXACW-UHFFFAOYSA-N 345.352 -0.519 0 40 EBAB CC(=O)NCC(=O)N1CCN(CCc2ccccc2)[C@H](C(N)=O)C1 257280107 OJLXMCJPLWTLOF-HNNXBMFYSA-N 332.404 -0.637 0 40 EBAB CCOC(=O)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1 16850234 FBLRGZOEPQDGII-UHFFFAOYSA-N 349.351 -0.201 0 40 EBAB COCCNC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1 16942646 JVWXPMZQZIBAJB-OAHLLOKOSA-N 335.404 -0.061 0 40 EBAB CCOCCCNC(=O)C1CCN(CCC(=O)NC(N)=O)CC1 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NC(=O)[C@H](NC(=O)c1cnc2nc(O)[nH]c(=O)c2c1)c1ccccc1 48363203 VEABCDSVBMYNLW-LLVKDONJSA-N 339.311 -0.020 0 40 EBAB C[C@@H](CN1CCOCC1)NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 65624143 AEYVMIWEJBRBLE-STQMWFEESA-N 348.469 -0.570 0 40 EBAB Cc1cc(C)n(C2CN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)n1 71880660 HFSWWBNPIDGEIM-GFCCVEGCSA-N 326.422 -0.340 0 40 EBAB Cn1nc(N2CCC[C@@H](C(=O)Nc3c[nH]c(=O)[nH]c3=O)C2)ccc1=O 75166436 MLLXDNVGWGTIFK-SECBINFHSA-N 346.347 -0.988 0 40 EBAB CCc1n[nH]c([C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCO2)n1 78888791 AMCZVNYQGMLMAB-NSHDSACASA-N 332.364 -0.168 0 40 EBAB O=C1CC[C@H](C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)CN1 107573469 COHCPFVPKPKDSY-MELADBBJSA-N 325.409 -0.634 0 40 EBAB O=C(O)c1[nH]c(=O)n(Cc2ccco2)c(=O)c1CN1CCOCC1 222656509 OJZYKSOFCAKOSO-UHFFFAOYSA-N 335.316 -0.292 0 40 EBAB CN(C)c1cc(N2CC[C@@](O)(CNC(=O)Cn3ccnc3)C2)ncn1 257219341 DGLPGAREGCWFTD-MRXNPFEDSA-N 345.407 -0.503 0 40 EBAB C[C@]1(C(=O)NCCCn2ccnc2)CN(S(C)(=O)=O)CCO1 257331664 XTTKGOQUCRGEBB-CYBMUJFWSA-N 330.410 -0.560 0 40 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348.363 -0.924 0 40 EBAB O=C(CCN1CCCS1(=O)=O)N1CCC[C@H](n2cncn2)C1 75602559 LUNRBPFTFPBCNB-LBPRGKRZSA-N 327.410 -0.133 0 40 EBAB CNC(=O)CN1CCOC[C@]2(CCCN(C(=O)c3ccn(C)n3)C2)C1 96090254 QTLOFBBUJQUAEN-QGZVFWFLSA-N 349.435 -0.279 0 40 EBAB CS(=O)(=O)N1CCOC[C@@]2(CN(C(=O)C3CC=CC3)CCO2)C1 96229513 LSQKGLRZHYPPSF-OAHLLOKOSA-N 344.433 -0.158 0 40 EBAB O=C([C@H]1CCOC1)N1CCO[C@@]2(COCCN(c3cnccn3)C2)C1 1565555649 FKMVNARGUBTOAR-WMLDXEAASA-N 348.403 -0.053 0 40 EBAB O=C([C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1)N1CCOCC1 8298093 UOHPYQWHMVSJQF-CFVMTHIKSA-N 335.408 -0.660 0 40 EBAB biogenic,in-vitro O=C(NCc1ccccn1)c1nc(CC(=O)N2CCOCC2)no1 40285245 HFCKVMBGWDUPQP-UHFFFAOYSA-N 331.332 -0.204 0 40 EBAB C[C@@H]1CCCN(C(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)C1 40473928 UAUAMEYUYBZCBY-GHMZBOCLSA-N 345.421 -0.400 0 40 EBAB Cc1noc(C)c1S(=O)(=O)N(C)Cc1cc(=O)n(C)c(=O)n1C 40488116 FLFOEYYLCINJDL-UHFFFAOYSA-N 342.377 -0.490 0 40 EBAB O=C1c2cnc(N3CCOCC3)nc2CN1[C@H]1CCS(=O)(=O)C1 46088767 PTQJEXHWWJNXIE-JTQLQIEISA-N 338.389 -0.544 0 40 EBAB CC(=O)OC[C@@H]1O[C@H](N)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 105823537 LMVYBLMOENOGGK-MRTXSQPYSA-N 347.320 -0.972 0 40 EBAB O=C(c1ccc(-n2cccn2)nc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 257213653 CINOHYCOWBIBGF-HUUCEWRRSA-N 343.387 -0.215 0 40 EBAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)CCC(=O)O)[C@H]2O)CC1 257250688 JNNWJBXWYJYOGR-XJKCOSOUSA-N 341.408 -0.634 0 40 EBAB O=C(CCn1cnnn1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 257259067 KWSMYNIUEKQMTO-GHMZBOCLSA-N 330.339 -0.634 0 40 EBAB CC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)CCN)CC2)CC1 257296648 RDTFEYIMFGDNLH-QGZVFWFLSA-N 340.468 -0.321 0 40 EBAB CSCSC[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 1751031 LJFIHLCSTKGOGE-CDAZIORVSA-N 345.446 -0.084 0 40 EBAB CNS(=O)(=O)CCN(Cc1ccncc1)C(=O)CCC(=O)O 9060621 NRCSHLWZQMAJMW-UHFFFAOYSA-N 329.378 -0.176 0 40 EBAB O=CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 25392894 CXQYBOLKJKOVOH-UHFFFAOYSA-N 340.405 -0.619 0 40 EBAB CS(=O)(=O)CCNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 42125999 QFPBBBMNIZKTAZ-GFCCVEGCSA-N 338.389 -0.733 0 40 EBAB CS(=O)(=O)N1CCOC[C@@]2(CN(Cc3cccnc3)CCO2)C1 96049880 RPPFHIRGSYPICD-OAHLLOKOSA-N 341.433 -0.056 0 40 EBAB CNC(=O)CN1CCOC[C@@]2(CCCN(C(=O)c3ccn(C)n3)C2)C1 96090255 QTLOFBBUJQUAEN-KRWDZBQOSA-N 349.435 -0.279 0 40 EBAB CNS(=O)(=O)c1cccc2c1CCN(S(=O)(=O)N(C)C)C2 225453318 AXBBDRHUHOXTIH-UHFFFAOYSA-N 333.435 -0.241 0 40 EBAB COC(=O)CNC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1 238836007 GSIXFLPJJOPTSS-UHFFFAOYSA-N 333.410 -0.936 0 40 EBAB COc1ccc2nnc(CNC(=O)[C@H]3CCS(=O)(=O)C3)n2n1 238974665 ZSLAXDBIHLGCDM-QMMMGPOBSA-N 325.350 -0.816 0 40 EBAB CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253389516 NWZYTZHMCGWGOF-FLTBUBGKSA-N 332.393 -0.461 0 40 EBAB biogenic,in-vitro CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)CCCn1cncn1 257260316 LCHSBWXFMGUJMU-INIZCTEOSA-N 345.407 -0.052 0 40 EBAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)CCC(=O)O)[C@H]2O)CC1 257317712 VKVUPLXYYUHAIK-XJKCOSOUSA-N 341.408 -0.587 0 40 EBAB CS(=O)(=O)NCC(=O)N1CC[C@](O)(COc2cccc(F)c2)C1 585273654 XGACDWDAPPZLQE-CQSZACIVSA-N 346.380 -0.283 0 40 EBAB Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1N1CCSCC1 5496905 DUJMEPJWAVGMAK-GRYCIOLGSA-N 327.406 -0.254 0 40 EBAB CNC(=O)NC(=O)[C@H](C)N1CCN(c2ncnc3c2cnn3C)CC1 44895970 NPTJDVGNQKDJHG-JTQLQIEISA-N 346.395 -0.671 0 40 EBAB NC(=O)C(NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1)C(N)=O 69743220 RUWTYWHOWZWQFR-UHFFFAOYSA-N 348.340 -0.392 0 40 EBAB Cc1c(CCC(=O)N2CC[C@@](O)(CN3CCN(C)CC3)C2)cnn1C 257210015 BSUBCPSAKWZTQV-GOSISDBHSA-N 349.479 -0.128 0 40 EBAB CC(C)c1nccn1CCC(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1 257280324 OKKKJXJDKKWFPE-VXGBXAGGSA-N 344.437 -0.483 0 40 EBAB Cc1nc(C)n(CCNC(=O)[C@]2(C)CN(S(C)(=O)=O)CCO2)n1 257293663 QQPUGRSXHKAILM-ZDUSSCGKSA-N 345.425 -0.938 0 40 EBAB CS(=O)(=O)N1CCC(N2CCO[C@@H](c3nccnc3N)C2)CC1 257304394 SLKYNTNWEWTDLH-GFCCVEGCSA-N 341.437 -0.144 0 40 EBAB CC(=O)N1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12 514289885 PMFQGFZMRNTDBA-HUUCEWRRSA-N 330.388 -0.427 0 40 EBAB biogenic,in-vitro CNS(=O)(=O)c1ccc(C(=O)N2CSC[C@@H]2C(=O)OC)cn1 591589543 STWNLPJEECSFHM-SECBINFHSA-N 345.402 -0.322 0 40 EBAB COCCCNC(=O)CNCCc1ccc(S(N)(=O)=O)cc1 3440411 JMCITQCQYYHBBK-UHFFFAOYSA-N 329.422 -0.381 0 40 EBAB CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)OC)n(C)c1=O 10386916 CVPALIRXVROZKO-UHFFFAOYSA-N 334.336 -0.715 0 40 EBAB CCOC(=O)N[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17466607 FXPXBFJYJVTQTR-QNWHQSFQSA-N 347.320 -0.116 0 40 EBAB C[C@H](CN1CCOCC1)NC(=O)c1cccc(S(N)(=O)=O)c1 44940523 AMCNIOYKKKHEQC-LLVKDONJSA-N 327.406 -0.216 0 40 EBAB Cn1cc(S(=O)(=O)N(CC(N)=O)C2CCCC2)cc1C(N)=O 47281688 FRVACVCPWOUUIK-UHFFFAOYSA-N 328.394 -0.457 0 40 EBAB CCS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccccc2)CC1 52152745 LZZWCDAUYLFTEM-UHFFFAOYSA-N 339.417 -0.090 0 40 EBAB CCn1c(N)c(C(=O)CN2CCC3(CC2)OCCO3)c(=O)[nH]c1=O 52533046 MBFUZOGYEFMKCA-UHFFFAOYSA-N 338.364 -0.840 0 40 EBAB Nc1nc(N2CCOCC2)cc(N2CCC3(CC2)CNC(=O)O3)n1 65387260 BLEXVGQSHOZRTO-UHFFFAOYSA-N 334.380 -0.026 0 40 EBAB C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 69371715 NUVJRAYMTFGXDJ-UMSGYPCISA-N 344.433 -0.342 0 40 EBAB O=C(NCC(=O)N1CCOCC1)[C@@H]1CCC(=O)N1Cc1ccco1 72238370 VHAVJZFEUQUOKV-ZDUSSCGKSA-N 335.360 -0.254 0 40 EBAB CS(=O)(=O)N1CC[C@H]2O[C@@H](C(=O)Nc3cnccn3)CC[C@H]21 96065528 NTEPCCJLPZIKCV-GMTAPVOTSA-N 326.378 -0.003 0 40 EBAB C[Si](C)(C)CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 195530497 HPBOXZSAFWNGFG-CYBMUJFWSA-N 347.557 -0.215 0 40 EBAB CC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCC(O)CC1 257325186 WRWHWTZLMZHNAU-NCOADZHNSA-N 335.404 -0.076 0 40 EBAB O=C(CCNS(=O)(=O)c1cccs1)N1CC[C@H](CO)[C@H](O)C1 547403535 PWFVXIBRJLDVIY-GHMZBOCLSA-N 348.446 -0.382 0 40 EBAB C[C@H](NS(=O)(=O)c1cccc2c1OCC2)C(=O)NCCN(C)C 583652009 WXOHIJQJBIUPNX-NSHDSACASA-N 341.433 -0.034 0 40 EBAB Cc1ccc(N2CCCN(C(=O)CCNS(C)(=O)=O)CC2)nn1 591871096 WSOLIPLQEAWTTN-UHFFFAOYSA-N 341.437 -0.237 0 40 EBAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)O[C@@H]1CCOC1=O 4495300 SGFBOJGULUNONW-SNVBAGLBSA-N 338.341 -0.026 0 40 EBAB COc1ccc(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)cc1 5014681 FNGWODMSYHKVED-QMHWVQJVSA-N 341.360 -0.845 0 40 EBAB CC1=NN(CC(=O)O)c2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2C1 9060163 HCRQBVIKOCYKNR-UHFFFAOYSA-N 348.363 -0.167 0 40 EBAB CS(=O)(=O)N1CCN(Cn2nc3n(c2=O)CCCCC3)CC1 14216932 CSBLMJHIIJEWPP-UHFFFAOYSA-N 329.426 -0.694 0 40 EBAB COCCNC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1 16942652 JVWXPMZQZIBAJB-HNNXBMFYSA-N 335.404 -0.061 0 40 EBAB CS(=O)(=O)N1CCN(CCNC(=O)Nc2nncs2)CC1 58051944 XQKCVOMIQMRDOE-UHFFFAOYSA-N 334.427 -0.763 0 40 EBAB COCCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)[C@@H](C)C1CC1 58167836 QSQYVQPJEFYSJV-JTQLQIEISA-N 338.408 -0.404 0 40 EBAB Cc1cc(C)n(Cc2ccc(C(=O)NC(C(N)=O)C(N)=O)cc2)n1 58282769 MFNKDKIMQFHULN-UHFFFAOYSA-N 329.360 -0.383 0 40 EBAB CCOC[C@H](O)CN1CCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 71881919 HZYAQZARPSOTKT-DZGCQCFKSA-N 339.436 -0.461 0 40 EBAB CCOC(=O)C(=O)N1CCN(C(=O)CCN2CCSC2=O)CC1 71911440 FTVSXJVJJBYBFU-UHFFFAOYSA-N 343.405 -0.221 0 40 EBAB CC(=O)NCC(=O)NCc1nc(C(=O)NCc2ccc(F)cc2)no1 72274921 MCCXZEDECLMSHM-UHFFFAOYSA-N 349.322 -0.109 0 40 EBAB CNC(=O)[C@H](C)NC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O 75121798 QVNPTMOBELXWBP-JTQLQIEISA-N 329.360 -0.066 0 40 EBAB CN1CCN(c2ncccc2CNC(=O)[C@@H]2CC(=O)N(C)C2)CC1 95955862 OKVHRGFMXXAXEO-CQSZACIVSA-N 331.420 -0.072 0 40 EBAB O=CN(CCCO[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 217395034 YGJQEGRHSHSHSS-RYUDHWBXSA-N 339.435 -0.774 0 40 EBAB O=C(NC[C@]1(O)CN(Cc2ccc(F)cn2)C[C@H]1O)c1c[nH]cn1 257263872 LRUTWIJOCILEKU-HIFRSBDPSA-N 335.339 -0.719 0 40 EBAB Cn1cnc(C(=O)NC[C@@H]2Cn3nnc(-c4ccoc4)c3CO2)n1 1614932336 KWEHRWQXTNESBU-SNVBAGLBSA-N 329.320 -0.005 0 40 EBAB Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1 9454178 KDIORHVOPWNMCS-UHFFFAOYSA-N 340.390 -0.138 0 40 EBAB O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1c[nH]c(=O)[nH]c1=O 12296679 BRFKINUJOAZUCQ-UHFFFAOYSA-N 341.327 -0.158 0 40 EBAB biogenic C[C@@H](Sc1nnnn1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14076788 HOCWLKQCMQIDQW-SSDOTTSWSA-N 342.406 -0.023 0 40 EBAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1 62725314 HFYQZDVLQAWZHY-OTJKEOIZSA-N 339.344 -0.420 0 40 EBAB CCn1nc(C)c(S(=O)(=O)NCC(=O)N2CCOCC2)c1C 72239090 WSAPFLSCFDLQFV-UHFFFAOYSA-N 330.410 -0.343 0 40 EBAB O=S(=O)(N1CCOCC1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257212479 CDQIVDIHGNIZCX-ZIAGYGMSSA-N 346.380 -0.173 0 40 EBAB O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCOCC1 4139831 YBBVNEQQPOYATQ-UHFFFAOYSA-N 340.343 -0.164 0 40 EBAB O=C(Cn1cnc2ccc(F)cc2c1=O)NCCN1CCOCC1 23187346 BUCGVNQFECOYHG-UHFFFAOYSA-N 334.351 -0.016 0 40 EBAB COCC(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)CC1 49247576 IHLOQUVJEZSOQU-CQSZACIVSA-N 337.420 -0.048 0 40 EBAB CN1CCN(C(=O)c2nn(C)c3c2CCN(S(C)(=O)=O)C3)CC1 96187501 CAFQAGULYMCUQQ-UHFFFAOYSA-N 341.437 -0.875 0 40 EBAB O=C(NC[C@H]1Cn2nnc(-c3cncnc3)c2CO1)[C@H]1CCCO1 96199271 XUVJUPBIDJLUKZ-WCQYABFASA-N 330.348 -0.071 0 40 EBAB Cc1nc(C(=O)N2CC[C@]3(Cc4nn(C)c(=O)c(=O)n4C3)C2)cs1 306141229 VOXOANCDWILVAF-HNNXBMFYSA-N 347.400 -0.204 0 40 EBAB CN(C)c1nc(CNC(=O)[C@@H]2CCOC2)nc(N2CCOCC2)n1 575608673 ZQBMYWSNSBSASZ-LLVKDONJSA-N 336.396 -0.573 0 40 EBAB O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCCO)C1 585285602 LHZZHEKKZQIVPH-AEFFLSMTSA-N 336.432 -0.085 0 40 EBAB COCCn1cnc2c(c1=O)OCCN(C(=O)Cc1nc(C)no1)C2 1565556415 SYJKZVUQGMPZSL-UHFFFAOYSA-N 349.347 -0.455 0 40 EBAB CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1 223823 PESHZQLBAJSSOK-UHFFFAOYSA-N 345.377 -0.665 0 40 EBAB aggregator O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCc1nnc2n1CCC2 22190554 DVJTXZWMAXEVCA-UHFFFAOYSA-N 340.343 -0.456 0 40 EBAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCCn2ccnc2)C1 30753475 OACLVVQIPUNNEJ-ZDUSSCGKSA-N 343.453 -0.092 0 40 EBAB O=C1NC(=O)C2(CCN(C(=O)[C@H]3Cc4ccccc4C(=O)O3)CC2)N1 42038051 ZFJXWMRYRMPRKG-GFCCVEGCSA-N 343.339 -0.031 0 40 EBAB O=C(CCn1ccc(=O)[nH]c1=O)NCc1n[nH]c(=O)c2ccccc12 44059492 HVHVTYQBMZPQII-UHFFFAOYSA-N 341.327 -0.520 0 40 EBAB NC(=O)[C@H]1CCCCN1C(=O)CN1CCC(N2CCNC2=O)CC1 72270853 NMZIIOJQVAIZBR-CYBMUJFWSA-N 337.424 -0.658 0 40 EBAB CC(=O)N1CCCN([C@H]2CN(CCS(C)(=O)=O)C[C@H]2C)CC1 84714448 NYLFWERVVPUQEY-HIFRSBDPSA-N 331.482 -0.095 0 40 EBAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C3OCCO3)O2)nn1 409286854 ZXQKBGBHTXTJJL-DGHXPGOUSA-N 345.311 -0.329 0 40 EBAB O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O)N1CCOCC1 514288875 ISNDIUJPFDYRAV-RWMBFGLXSA-N 349.378 -0.112 0 40 EBAB biogenic,in-vitro N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 4082895 HZKDSXLGZTUNJI-AWEZNQCLSA-N 333.388 -0.004 0 40 EBAB biogenic CN1N=C(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)CCC1=O 44913655 RUBCRHXCJNPCSJ-JTQLQIEISA-N 330.410 -0.475 0 40 EBAB COC(=O)CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)CC(C)C 58344261 ZWHRIEQMARTUQF-GFCCVEGCSA-N 334.438 -0.189 0 40 EBAB O=C(CN1CCN(c2ccccn2)CC1)NCCN1CCOCC1 72293070 AOYXPBNMHAJFOR-UHFFFAOYSA-N 333.436 -0.348 0 40 EBAB CCc1n[nH]c([C@H]2CN(Cc3cc(=O)n(C)c(=O)n3C)CCO2)n1 78892678 PJGMKHBOEGNTTB-LLVKDONJSA-N 334.380 -0.662 0 40 EBAB CS(=O)(=O)N1CCO[C@]2(COCCN(Cc3ccncc3)C2)C1 96229449 HAHHBAZJZZWWNK-HNNXBMFYSA-N 341.433 -0.056 0 40 EBAB CC(=O)NCC(=O)N(C)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257306863 SWHYDCNJFPRLLY-NRUUGDAUSA-N 347.379 -0.933 0 40 EBAB Nc1cccc([C@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)n1 257322068 WELVSAZWKXFZFC-GFCCVEGCSA-N 328.394 -0.386 0 40 EBAB Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(Cc3cccnc3)C1)OC2 306137772 RFXTVLBOWOSGEP-INIZCTEOSA-N 329.360 -0.488 0 40 EBAB COc1ccc(C(=O)N[C@H]2CO[C@@H](CN3CCOCC3)[C@@H]2O)cc1 514288430 FDNSUQXBJIKFSI-HRCADAONSA-N 336.388 -0.115 0 40 EBAB biogenic,in-vitro O=C(Cn1nnnc1-c1ccsc1)N1CCN2C(=O)NC[C@H]2C1 574693067 JMZZSEJVWGCLAH-JTQLQIEISA-N 333.377 -0.362 0 40 EBAB CCS(=O)(=O)N1CCn2cc(CC(=O)NCCOC)nc2[C@H]1C 585097207 GNLYEKFOCWDPAY-LLVKDONJSA-N 344.437 -0.086 0 40 EBAB O=C(Cn1ncccc1=O)N1CCC(N2C(=O)CSC2=O)CC1 585327472 XIAOETFGZXGSEP-UHFFFAOYSA-N 336.373 -0.070 0 40 EBAB O=C(O)[C@@H](O)[C@H](O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 4159858 CQFDXXDHYPAYHC-WOPDTQHZSA-N 336.300 -0.914 0 40 EBAB CN1CCN([C@H](CNC(=O)C(=O)NC2CC2)c2cccn2C)CC1 21157032 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