smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1cc(/C=C2\C(=O)NC(=S)N=C2O)c2ccccc21 18128721 INHMRZVCXXHWMR-UHFFFAOYSA-N 285.328 1.933 10 50 CDCA COc1ccc(N(CC(=O)O)CC(=O)N2CCCC2)cc1 34926551 OJPVBWSDYHTWRM-UHFFFAOYSA-N 292.335 1.209 10 50 CDCA Cc1ccc(/C=C2/C(=O)NC(=S)N=C2O)s1 17949490 ZEVOWGHEVYCZDB-UHFFFAOYSA-N 252.320 1.811 10 50 CDCA C[C@H](Cn1cncn1)NCc1ccc2c(c1)CCCO2 534588913 CKFVDGOSGDHKAP-GFCCVEGCSA-N 272.352 1.781 10 50 CDCA O=C1Nc2ccccc2C(=O)[C@@H]1/N=N/c1nc[nH]n1 1848442968 QEHPIXBUDICKEQ-ZLDWFIFVSA-N 256.225 1.092 10 50 CDCA [N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O2)[C@H](OCc2ccccc2)[C@@H]1O 244574840 CSEKEFNIXUCHND-FHUSYTEZSA-N 277.280 1.367 10 50 CDCA CCN1CCc2cc(CNC(=O)/C=C/CN(C)C)ccc21 1875377217 VYPWVTZTFPWTSM-AATRIKPKSA-N 287.407 1.803 10 50 CDCA O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O 1689527 FNUPUYFWZXZMIE-LSDHHAIUSA-N 288.255 1.481 10 50 CDCA biogenic,in-vitro Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2819831 IGKYAQHBDOUMFJ-UHFFFAOYSA-N 273.292 1.341 10 50 CDCA O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O 3875554 JAJIPIAHCFBEPI-UHFFFAOYSA-N 288.280 1.709 10 50 CDCA O=C1CSC(=S)N1c1ccc([N+](=O)[O-])cc1 4996442 MGWPIFDMVXXWHP-UHFFFAOYSA-N 254.292 1.960 10 50 CDCA NC1=NN(c2ccccc2)C(=O)/C1=C1/CCCCCN1 100857336 WSANHLIHMZRHTJ-SEYXRHQNSA-N 270.336 1.723 10 50 CDCA COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1O 435249 HCXKTYDBCZZTEA-NSHDSACASA-N 278.333 1.358 10 50 CDCA CN(C)c1ccc(CNCCN2CCOCC2)cc1 19872340 AYIVEWIGTBDGQX-UHFFFAOYSA-N 263.385 1.174 10 50 CDCA CCN(CC)C(=O)N1CCN(c2ccc(N)cc2)CC1 53505 RJSQQNVGZRUEAM-UHFFFAOYSA-N 276.384 1.853 10 50 CDCA CCc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2826221 HHUBAOWUAVHILA-UHFFFAOYSA-N 272.304 1.683 10 50 CDCA CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1 56833 AHDSRXYHVZECER-UHFFFAOYSA-N 265.401 1.577 10 50 CDCA COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(O)c(O)c1 284074 GMMOPAXUOVDKQZ-LBPRGKRZSA-N 292.291 1.241 10 50 CDCA COc1ccc(Cl)cc1NC=C1C(=O)NC(=O)NC1=O 9058976 QGGZDWJQBOEFOH-UHFFFAOYSA-N 295.682 1.010 10 50 CDCA COC(=O)/C=C1\SC(Nc2ccccc2)=NC1=O 12437011 XEAQKKMNBHQRBC-CLFYSBASSA-N 262.290 1.785 10 50 CDCA C[C@H](CCC(=O)NCc1ccc(O)cc1O)N1CCCC1 426538411 MCAACZXMRDWGGK-GFCCVEGCSA-N 292.379 1.979 10 50 CDCA Cc1ccnc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)c1 302988 SJQYVSBVIGJTID-MDWZMJQESA-N 296.330 1.978 10 50 CDCA Cc1ccc(O)c(C2=NN[C@@](O)(C(F)(F)F)C2)c1 13124884 WSNWPDSRWSLLFS-JTQLQIEISA-N 260.215 1.649 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(OC)c1 112574 CUKWMJCKEPMFGC-WQLSENKSSA-N 273.288 1.655 10 50 CDCA O=C1NC(=O)C(=Cc2cccn2-c2ccccc2)C(=O)N1 2982112 VBSYQDPHMQTLPS-UHFFFAOYSA-N 281.271 1.227 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc2c(c1)OCO2 37624 OOTBJLWRNZGEES-YHYXMXQVSA-N 287.271 1.376 10 50 CDCA C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)Cc1ccc(N)cc1 158557801 WYDHRBGGPQGUEU-WDEREUQCSA-N 298.408 1.091 10 50 CDCA O=C1NN=C(C(F)(F)F)C1=CNCc1ccccn1 2041706252 QEMDFZZKBIGGCU-UHFFFAOYSA-N 270.214 1.103 10 50 CDCA COc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1 408855 YBVSRMICQGBHNO-UHFFFAOYSA-N 284.267 1.668 10 50 CDCA [N-]=[N+]=NC[C@H]1CCCN1Cc1nc(C(=O)O)co1 1616039529 QHLDAFMOURBJBV-SSDOTTSWSA-N 251.246 1.648 10 50 CDCA CCOC(=O)c1ccc(O)c(CN2CCOCC2)c1 31274225 LHTGLKDOIOFXHF-UHFFFAOYSA-N 265.309 1.401 10 50 CDCA CCS(=O)(=O)C[C@@H](C)N(C)C(=O)Cc1ccc(N)cc1 158526882 KUVGAQXRIBOKIX-LLVKDONJSA-N 298.408 1.093 10 50 CDCA CCOC[C@@H]1CCN(C(=O)c2cc(O)cs2)C1 408513053 UPMNVUMBTYQHKS-SECBINFHSA-N 255.339 1.952 10 50 CDCA CCCOc1ccccc1C=C1C(=O)NC(=O)NC1=O 2854161 VFOJJKTULFZCSL-UHFFFAOYSA-N 274.276 1.225 10 50 CDCA CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)C(=O)NC1=S 465998 ZQMWKRROQITESL-YRNVUSSQSA-N 291.376 1.289 10 50 CDCA COCC1=NNC(=O)C1=CNc1ccc(F)cc1F 1857777777 RXUBSYXXKAOESS-UHFFFAOYSA-N 267.235 1.393 10 50 CDCA [N-]=[N+]=NC[C@@H]1CCCN1Cc1nc(C(=O)O)co1 1616039530 QHLDAFMOURBJBV-ZETCQYMHSA-N 251.246 1.648 10 50 CDCA CC(C)(C)OC(=O)COCCOCCOCCN=[N+]=[N-] 606303097 HMWOUJOCAQZURC-UHFFFAOYSA-N 289.332 1.688 10 50 CDCA O=C1OC(c2ccccc2)=C/C1=C/N1CCOCC1 243562 ZHGHLOXRNXBYCM-QBFSEMIESA-N 257.289 1.800 10 50 CDCA CCN1C(=O)/C(=C/c2ccc(O)cc2)C(=O)NC1=S 459390 OKESCTFGBZBTPR-JXMROGBWSA-N 276.317 1.039 10 50 CDCA CCN1C(=O)/C(=C/c2cccn2C)C(O)=NC1=S 1829186 OTCKMVDGIBNRAU-VQHVLOKHSA-N 263.322 1.512 10 50 CDCA Cc1cc(=O)cc(O)n1CCc1ccc(O)c(O)c1 1547203747 UFLUCBHKDWOMJT-UHFFFAOYSA-N 261.277 1.516 10 50 CDCA CO/N=[N+](\[O-])[C@@H](Cc1ccccc1F)/[N+]([O-])=N\OC 245238573 UQPGDHMPKMVQPF-UEMSHRIVSA-N 272.236 1.742 10 50 CDCA CN1C(=O)C(=Cc2c(F)cccc2Cl)C(=O)N(C)C1=O 3003289 QGSWQXNKQLJFRZ-UHFFFAOYSA-N 296.685 1.913 10 50 CDCA CN1CCO[C@H]2CN(Cc3cc4c(cc3O)CCC4)C[C@@H]21 128793526 YRYGUUHDNRCLRL-RDJZCZTQSA-N 288.391 1.396 10 50 CDCA NC1=NC(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)S1 5649657 DYJDHYQQMTZXGV-YDCWOTKKSA-N 265.250 1.673 10 50 CDCA COCC1(CC(=O)NCc2cccc(O)c2O)CC1 1330637707 KKLJTVJSYPTKEI-UHFFFAOYSA-N 265.309 1.531 10 50 CDCA C[C@@](O)(CNC(=O)c1ccc(/[N+]([O-])=N/C#N)cc1)C1CC1 1875268380 PXEKMOPAVBYLMQ-MGPWXQLLSA-N 288.307 1.652 10 50 CDCA COc1ccc(N2CCN(CCn3cncn3)CC2)cc1 253393891 PHZCNMAIDMMOLI-UHFFFAOYSA-N 287.367 1.109 10 50 CDCA CC(C)CN1CCN(Cc2ccccc2O)C[C@H]1CCO 104330081 WVLJEROPSPSBMM-MRXNPFEDSA-N 292.423 1.917 10 50 CDCA CN1C(=O)NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)C1=O 2847418 VUEGETQIWGRMPQ-JLHYYAGUSA-N 299.330 1.378 10 50 CDCA Cc1ccc2c(c1)/C(=C1/SC(=S)N(N)C1=O)C(=O)N2 4755148 WTEHZRIPYUDKJE-HJWRWDBZSA-N 291.357 1.392 10 50 CDCA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O 5795890 XVQLAIHJGSGKQJ-LBPRGKRZSA-N 276.292 1.583 10 50 CDCA COCCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 9875735 CCNNTTPDUGUTEC-UHFFFAOYSA-N 293.367 1.173 10 50 CDCA C[C@H](NS(C)(=O)=O)c1ccc(N2CCOCC2)cc1 49176439 SAXKSHPSSKPLDD-NSHDSACASA-N 284.381 1.133 10 50 CDCA CCOc1cccc(CN2CCN(C)[C@@H](CCO)C2)c1O 23146031 RQCVDUCGOYMAFF-AWEZNQCLSA-N 294.395 1.289 10 50 CDCA CCOC(=O)[C@H]1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 196169285 HPADYGMPELNRST-VIFPVBQESA-N 263.205 1.153 10 50 CDCA Cc1ccsc1C=C1C(=O)N(C)C(=O)N(C)C1=O 2381303 HJNRHVRWFVZAEL-UHFFFAOYSA-N 264.306 1.490 10 50 CDCA Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21 899553 UWHUTZOCTZJUKC-JKSUJKDBSA-N 286.283 1.615 10 50 CDCA biogenic,in-vitro O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=O)[nH]c21 3896793 RJMKLLNEFWWWGA-UHFFFAOYSA-N 264.240 1.632 10 50 CDCA Cn1c(Sc2nccs2)nnc1C1CCNCC1 534632355 QGLRVVHHCCFXHI-UHFFFAOYSA-N 281.410 1.890 10 50 CDCA NC(=O)c1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 15446361 SFECPFRNSUQPBG-VMAXQDLPSA-N 258.277 1.324 10 50 CDCA COc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1O 3913375 UONSFKQBHNZYMD-XCBNKYQSSA-N 255.295 1.189 10 50 CDCA in-vitro CN1CCCC[C@H]1CC(=O)NCc1ccc(O)cc1O 216047707 MWDXBMKDVHAOKM-LBPRGKRZSA-N 278.352 1.588 10 50 CDCA Nc1nc(Cl)cc(NCCc2ccc(O)c(O)c2)n1 301572243 LFPIGTZSCSIDRU-UHFFFAOYSA-N 280.715 1.778 10 50 CDCA Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C 318471 OGDYUPAQBZJSNJ-UHFFFAOYSA-N 291.376 1.241 10 50 CDCA O=C(O)CN1C(=O)/C(=C\c2ccccn2)SC1=S 6815946 PXYWYJUEIRDSPY-VMPITWQZSA-N 280.330 1.367 10 50 CDCA O=C(O)CNc1cccc2c1C(=O)c1ccccc1C2=O 5224793 FTMWNTIBKLUMMX-UHFFFAOYSA-N 281.267 1.959 10 50 CDCA CC(C)C(=O)NCc1ccc(N2CCOCC2)cc1 48944301 CJIHITSNALFZTD-UHFFFAOYSA-N 262.353 1.795 10 50 CDCA CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(C)C1=O 2826168 KHJXRHZIOOPXNY-UHFFFAOYSA-N 289.247 1.029 10 50 CDCA Cc1[nH]cnc1CSCCNC(=O)[C@@H]1CC[C@H](N)C1 215596079 AKVHZOAFAWMFGL-MNOVXSKESA-N 282.413 1.195 10 50 CDCA COC(CN1CCN(Cc2cc(C)ccc2O)CC1)OC 65435625 LPZGKOYRUPYJEI-UHFFFAOYSA-N 294.395 1.437 10 50 CDCA CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)N(C)C1=S 4649135 YKAJAFKTFBCCQO-XFXZXTDPSA-N 275.377 1.782 10 50 CDCA COc1ccc(N2CCCN([C@@H](C)C(=O)O)CC2)cc1 237280021 YUFRIMLRZAHGQK-LBPRGKRZSA-N 278.352 1.680 10 50 CDCA O=C1NC(=S)NC(=O)C1=C/C=C/c1ccccc1 136832 JGXUXEILGGWPJR-QPJJXVBHSA-N 258.302 1.157 10 50 CDCA CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N 3878297 BFKHPDPSYGZJLE-UHFFFAOYSA-N 267.266 1.963 10 50 CDCA CN1CCC/C1=C\C=C1\SC(=S)N(CC(=O)O)C1=O 39948103 XRPBPDKTWVNSMF-KBXRYBNXSA-N 298.389 1.425 10 50 CDCA Cc1ccc(C)c(N/C=C2/C(=O)NC(=S)N(C)C2=O)c1 6493750 FWDHFVLBECCPKY-YFHOEESVSA-N 289.360 1.472 10 50 CDCA O=C1NC(=S)N=C(O)/C1=C\c1c[nH]nc1-c1ccccc1 13081281 ZPICHXQNFZKAAL-UHFFFAOYSA-N 298.327 1.831 10 50 CDCA COc1cccc(O)c1[C@@H](C)NCCOCCN(C)C 1615588147 OPOFNPCBOOHBAA-GFCCVEGCSA-N 282.384 1.630 10 50 CDCA O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O 3983883 XNWPXDGRBWJIES-UHFFFAOYSA-N 262.217 1.446 10 50 CDCA endogenous,in-man O=C1NC(C(=O)O)=C[C@H](c2cc(Cl)ccc2O)N1 168064 OZNAIHQOZVSJTB-SSDOTTSWSA-N 268.656 1.368 10 50 CDCA CCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 6700413 CRDJFDRYXXVBBY-UHFFFAOYSA-N 284.381 1.167 10 50 CDCA CN(C)c1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 40760 UVBBPRJLXWJSHK-WDEREUQCSA-N 252.339 1.541 10 50 CDCA [N-]=[N+]=NC[C@@H]1CCCN1CC(=O)N1CCC(C(=O)O)CC1 1615002138 LWZOGYHJPTVFKP-NSHDSACASA-N 295.343 1.084 10 50 CDCA COCC1=NNC(=O)C1=CNCc1ccc(Cl)cc1 1857777771 OTTVJTITLDDGRW-UHFFFAOYSA-N 279.727 1.446 10 50 CDCA CCOc1cccc(CN2CCN(CC)CC2)c1O 23281520 WFYZKMILLXMDMQ-UHFFFAOYSA-N 264.369 1.928 10 50 CDCA CCOCCCC(=O)NCc1cccc(O)c1O 1339282058 YQCONCOBJPIKLZ-UHFFFAOYSA-N 253.298 1.531 10 50 CDCA O=C1c2ccccc2C(=O)c2c1nc1n2CCOC1 3832704 DXZCBGOEOINHTI-UHFFFAOYSA-N 254.245 1.189 10 50 CDCA COc1ccc(N2CCCN([C@H](C)C(=O)O)CC2)cc1 328593410 YUFRIMLRZAHGQK-GFCCVEGCSA-N 278.352 1.680 10 50 CDCA CC(=O)SCCOCCOCCOCCN=[N+]=[N-] 79016663 PIXCCFAIMVRUDJ-UHFFFAOYSA-N 277.346 1.626 10 50 CDCA in-vitro CN1C(=O)/C(=C\Nc2ccc(Cl)cc2)C(=O)NC1=S 5818746 BEHCRHIPWCEEBF-TWGQIWQCSA-N 295.751 1.509 10 50 CDCA Cc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2837516 MOQAOCDNPJXTCP-UHFFFAOYSA-N 258.277 1.429 10 50 CDCA O=C1c2ccccc2C(=O)[C@@H]2N=C3C=CC=CN3[C@H]12 101094217 WKRCIVKTQXZQHI-OLZOCXBDSA-N 250.257 1.600 10 50 CDCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 8473762 MVTWFXVAKOPKBF-IHRRRGAJSA-N 299.326 1.634 10 50 CDCA COC(=O)COc1ccc(N(C)Cc2nccn2C)cc1 170594184 HQKRUYZCMYQNRA-UHFFFAOYSA-N 289.335 1.608 10 50 CDCA O=C(NCc1c(O)cccc1O)c1noc2c1CCCC2 952995311 IGBFRYSYNKEZEP-UHFFFAOYSA-N 288.303 1.895 10 50 CDCA C=CC(=O)N1CCN(c2ccc(OC)cc2OC)CC1 1338393681 GQTHZVIUBWLGCT-UHFFFAOYSA-N 276.336 1.538 10 50 CDCA O=C(NCc1c(O)cccc1F)N[C@H]1CC12CCOCC2 1343511693 YXKYHKZKFLTXFU-ZDUSSCGKSA-N 294.326 1.900 10 50 CDCA CN1C(=O)/C(=C\Nc2cccc(Cl)c2)C(=O)NC1=S 6493841 YMFBTWZFWKTQKF-TWGQIWQCSA-N 295.751 1.509 10 50 CDCA Oc1ccc2c(c1)OC[C@@]1(O)Cc3cc(O)c(O)cc3[C@H]21 1648163 UWHUTZOCTZJUKC-HOTGVXAUSA-N 286.283 1.615 10 50 CDCA biogenic,in-vitro CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1 342779 FCDZHNDUCXHXLS-UHFFFAOYSA-N 277.232 1.814 10 50 CDCA biogenic COCCOc1ccc(N2CCN(C(C)=O)CC2)cc1 214483759 FXGUQZXSYTXPIF-UHFFFAOYSA-N 278.352 1.380 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1OC 118545 HSBSCTAVCQQXIC-FLIBITNWSA-N 273.288 1.655 10 50 CDCA CN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(C)C1=O 2831782 RRRGNIDYMUNGFN-UHFFFAOYSA-N 287.319 1.186 10 50 CDCA O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 6090922 ZHTQCPCDXKMMLU-UHFFFAOYSA-N 260.201 1.769 10 50 CDCA biogenic,in-vitro COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OC)cc1 327963 MLFOKSOYIQJKBK-WQLSENKSSA-N 273.288 1.655 10 50 CDCA O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(O)cc1 32960 YKKQRGBWSSRCED-FMIVXFBMSA-N 290.344 1.695 10 50 CDCA CN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(C)C1=S 297499 ZTLCAPYDGPKWAB-RMKNXTFCSA-N 286.356 1.842 10 50 CDCA CN(C)CCCNCc1cc(-c2cncnc2)ccc1O 11996298 XLVQZKQXNWQMCU-UHFFFAOYSA-N 286.379 1.891 10 50 CDCA Cc1cc(CNC(=O)c2cnc[nH]c2=N)ccc1N(C)C 1875263820 AQJODIINCDNKCM-UHFFFAOYSA-N 285.351 1.194 10 50 CDCA O=C(O)CCN1C(=O)/C(=C\c2cccnc2)SC1=S 1788055 BYYHOBWSKXJQCZ-RMKNXTFCSA-N 294.357 1.758 10 50 CDCA O=C1C(C(=O)C(F)(F)F)=S=C2c3ccccc3N=CN12 334157679 UOFUBGKRIMCSIB-UHFFFAOYSA-N 298.245 1.717 10 50 CDCA COc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1[N+](=O)[O-] 2848910 VQFKYYOUCJSKAA-UHFFFAOYSA-N 291.219 1.193 10 50 CDCA CC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C 136670712 MDEREIJXLWDTJX-PZEZNAACSA-N 258.281 1.699 10 50 CDCA O=C(CSc1ncccn1)c1ccc(O)c(O)c1 314355 RDCTUZFAHOHAHR-UHFFFAOYSA-N 262.290 1.863 10 50 CDCA CN(C)c1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 40758 UVBBPRJLXWJSHK-GHMZBOCLSA-N 252.339 1.541 10 50 CDCA NC1=Nc2nc3ccccc3n2[C@@H](c2ccccc2O)N1 530931 IOMOCKOZFKEAHD-ZDUSSCGKSA-N 279.303 1.838 10 50 CDCA COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O 4190787 BJKGQODYLJQOBA-UHFFFAOYSA-N 282.251 1.954 10 50 CDCA biogenic,in-vitro COc1cc(/C=C2/SC(=S)N(CO)C2=O)ccc1O 4955928 OYMIGYOCRAOLKA-BJMVGYQFSA-N 297.357 1.552 10 50 CDCA CN1C(=O)NC(=O)/C(=C/C=C2\C=CNc3ccccc32)C1=O 16183763 KVJAMQUHRGCLJN-NGSBCVAZSA-N 295.298 1.644 10 50 CDCA Cn1cc(-c2c(O)c(=O)n(C)c3ccccc23)cn1 526052373 CLNNTYJVYIZAJX-UHFFFAOYSA-N 255.277 1.645 10 50 CDCA O=C1NC(=S)N=C(O)/C1=C/c1ccc2c(c1)OCO2 17043483 QDSDZOMKACYBSB-UHFFFAOYSA-N 276.273 1.170 10 50 CDCA O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1 88671 RXOOHGDIEIAHRA-BENRWUELSA-N 274.345 1.989 10 50 CDCA COc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O 2831699 NIYUNOZLAXPQOY-UHFFFAOYSA-N 274.276 1.129 10 50 CDCA C[C@@H]([C@H](C)S(C)(=O)=O)N(C)C(=O)Cc1ccc(N)cc1 158558066 WYDHRBGGPQGUEU-QWRGUYRKSA-N 298.408 1.091 10 50 CDCA CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O 3861519 NLXFWUZKOOWWFD-UHFFFAOYSA-N 296.326 1.908 10 50 CDCA in-vitro O=C1CC(=O)N(c2ccc(Br)cc2)N1 39383 PMOATPTZPPATNK-UHFFFAOYSA-N 255.071 1.217 10 50 CDCA COc1cc(C=O)cc(CN2CCOCC2)c1O 197219121 YZIMZQYSHWEDED-UHFFFAOYSA-N 251.282 1.046 10 50 CDCA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\Nc1nnn[nH]1 5417230 SLTPSINWAKAGQF-GHXNOFRVSA-N 297.322 1.535 10 50 CDCA CCC[C@@H](C)C(=O)NCc1c(O)cc(O)cc1O 1775996793 IVLKCOJSFBWJCT-MRVPVSSYSA-N 253.298 1.856 10 50 CDCA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccco2)SC1=S 5123801 CMGDXCYXXKGCGM-YTDSJMIDSA-N 283.330 1.954 10 50 CDCA O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 6093689 MUKYVRVYBBYJSI-UHFFFAOYSA-N 272.256 1.974 10 50 CDCA biogenic,in-vitro CN(C)c1ccc(CN2CCN(c3ncccn3)CC2)cc1 19537488 CIYZXTDXTARSKN-UHFFFAOYSA-N 297.406 1.865 10 50 CDCA Cc1nn(C)c(NCc2cc(O)ccc2O)c1[N+](=O)[O-] 1616040832 FWWVTAUKPWDISP-UHFFFAOYSA-N 278.268 1.660 10 50 CDCA CC(C)(C)OC(=O)NCCOCCOCCN=[N+]=[N-] 108644493 MEZSEFQCLYODJG-UHFFFAOYSA-N 274.321 1.855 10 50 CDCA in-vitro Cc1cc(C=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 303565 GIPHPTUYVYLKIF-UHFFFAOYSA-N 278.333 1.554 10 50 CDCA CCN1C(=O)/C(=C/C=C2/OCCN2CC)SC1=S 4831644 PMUCGKWZJASZEJ-VTBWALSUSA-N 284.406 1.944 10 50 CDCA O=[N+]([O-])c1ccc(O)c(CN2CCC[C@@H](CO)C2)c1 4988805 MKXWIJUULJRYRR-SNVBAGLBSA-N 266.297 1.505 10 50 CDCA O=C1N=C(N2CCOCC2)S/C1=C/c1ccco1 88681 VVWQIOMMRSWLGV-CSKARUKUSA-N 264.306 1.582 10 50 CDCA C=CC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 1336676299 MNAMKQRLIWZZPC-LBPRGKRZSA-N 260.337 1.886 10 50 CDCA CN1CCO[C@@H]2CN(Cc3cc4c(cc3O)CCC4)C[C@@H]21 128793757 YRYGUUHDNRCLRL-DOTOQJQBSA-N 288.391 1.396 10 50 CDCA O=C(NN1C(=O)CSC1=S)c1ccccc1[N+](=O)[O-] 1197691 VJQFOGDLDGOWSK-UHFFFAOYSA-N 297.317 1.100 10 50 CDCA COC(=O)CN1C(=O)/C(=C/c2ccccn2)SC1=S 1213429 RJCMOYWECKSQTE-TWGQIWQCSA-N 294.357 1.456 10 50 CDCA Cc1cccc2c1NC(=O)/C2=C1\SC(=S)NC1=O 100110372 YKPCAIZGCTXESO-CLFYSBASSA-N 276.342 1.806 10 50 CDCA O=C(NCc1cccc(O)c1O)[C@@H]1CCCSC1 1119378563 JDXJLXSAKFECKS-SNVBAGLBSA-N 267.350 1.857 10 50 CDCA Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 119988 PFTAWBLQPZVEMU-UKRRQHHQSA-N 290.271 1.546 10 50 CDCA investigational,metabolite O=C1N=C(N2CCOCC2)S/C1=C\c1ccoc1 15659139 MWXWYHXHYMMBEW-YFHOEESVSA-N 264.306 1.582 10 50 CDCA NC(=O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O 22590433 QTFZFDGLSVDIQW-UHFFFAOYSA-N 296.238 1.469 10 50 CDCA COc1ccc2c(c1)OCCN2C[C@H]1CCS(=O)(=O)C1 1875282527 IJJSDZZWQHVRTO-LLVKDONJSA-N 297.376 1.329 10 50 CDCA c1cc(N(C[C@H]2CO2)C[C@@H]2CO2)ccc1OC[C@H]1CO1 1849851 AHIPJALLQVEEQF-ZNMIVQPWSA-N 277.320 1.068 10 50 CDCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)c2ccccc12 3003608 UCWJIJGZYBHIIH-UHFFFAOYSA-N 296.282 1.598 10 50 CDCA CN1C(=O)C(=Cc2cnc(Cl)s2)C(=O)N(C)C1=O 1395356 DGXZTUDUHRLDGK-UHFFFAOYSA-N 285.712 1.230 10 50 CDCA Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O 12437071 HKWIDRXBBGGJJR-XYOKQWHBSA-N 299.286 1.280 10 50 CDCA Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O 440907 CHOCQGLIHOQWMM-FMIVXFBMSA-N 295.298 1.990 10 50 CDCA C[C@@H](NCc1ccc(Cl)cc1O)c1nnnn1C 1621553710 YYVHMZHOSRMTJL-SSDOTTSWSA-N 267.720 1.420 10 50 CDCA CC(=O)NC1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S1 4819688 GKVJGCUIEQANDY-UXBLZVDNSA-N 291.288 1.701 10 50 CDCA O=C1NC(=O)C(=Cc2ccc(Cl)cc2)C(=O)N1 3190173 BGDCXSLVGJREMP-UHFFFAOYSA-N 250.641 1.089 10 50 CDCA CCN1CCN(Cc2cc(OC)ccc2O)CC1 22578800 CYBNOBFFZZJWNJ-UHFFFAOYSA-N 250.342 1.538 10 50 CDCA COc1ccc(/C=C2/SC(=S)N(N)C2=O)cc1 1083143 OMBVNFXWGGZJGQ-RMKNXTFCSA-N 266.347 1.770 10 50 CDCA C[N+](C)(C)CCO[P@](=O)(O)Oc1ccc(N)cc1 15022250 SBUYBNIDQXQZSZ-UHFFFAOYSA-O 275.265 1.471 10 50 CDCA in-vitro CC1(C)OC(=O)C(=CNc2ccc3c(c2)OCO3)C(=O)O1 215656 HXEOGNQVOPBZRB-UHFFFAOYSA-N 291.259 1.547 10 50 CDCA Nc1ccc(CCN[C@@H]2CNCC3(CCOCC3)C2)cc1 1616031672 PSNLPVFTBVVEKI-INIZCTEOSA-N 289.423 1.560 10 50 CDCA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc[nH]1 100437989 MHQXFDJJBPXPHX-XFXZXTDPSA-N 297.339 1.846 10 50 CDCA O=C1Nc2ccccc2C(=O)[C@H]1/N=N/c1nc[nH]n1 1848442967 QEHPIXBUDICKEQ-WEJMQFPDSA-N 256.225 1.092 10 50 CDCA O=C(CCN1CCCC1)C(=O)CCN1CCCC1 2518807 ZJPVDHKLHFRQHC-UHFFFAOYSA-N 252.358 1.096 10 50 CDCA C[C@H]1CCCN(c2ccc(CNS(C)(=O)=O)cc2)C1 71385080 LOIUUUURYPONNJ-LBPRGKRZSA-N 282.409 1.972 10 50 CDCA O=C1CSC(=S)N1c1ccccc1[N+](=O)[O-] 4819684 HZYUANGSRAWAOO-UHFFFAOYSA-N 254.292 1.960 10 50 CDCA CC(C)C(=O)NCc1ccc(N2CCNCC2)c(F)c1 236794817 XMQXDCCFPBGJFQ-UHFFFAOYSA-N 279.359 1.508 10 50 CDCA CO/N=[N+](\[O-])C(Cc1ccccc1F)/[N+]([O-])=N/OC 19318706 UQPGDHMPKMVQPF-DZDAAMPGSA-N 272.236 1.742 10 50 CDCA CCCOc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 15723125 RJYWGXCASXKURR-XFXZXTDPSA-N 288.303 1.567 10 50 CDCA O=C1NN(c2ccccc2)C(=O)[C@@H]1c1ccccc1 101122895 ZZMSHBOVYPIYOB-CYBMUJFWSA-N 252.273 1.848 10 50 CDCA CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2CN=[N+]=[N-] 15809918 KIBLVBPHQCVUFG-SOYHJAILSA-N 285.300 1.693 10 50 CDCA in-vitro CN(C)c1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 8969139 NAPLVLRBYHFCJP-UHFFFAOYSA-N 259.265 1.342 10 50 CDCA Cc1n[nH]c2c1[C@H](c1ccc(O)c(O)c1)CC(=O)N2 35476234 QCBJVXPORGRSTK-QMMMGPOBSA-N 259.265 1.603 10 50 CDCA O=C(C[C@@H]1CCCCNC1=O)NCc1ccccc1O 253410564 XLUOQJLSPCBGAJ-NSHDSACASA-N 276.336 1.315 10 50 CDCA COCCCNCc1cc(-c2cnccn2)ccc1O 12003397 RLASETOAHLARED-UHFFFAOYSA-N 273.336 1.975 10 50 CDCA CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2832267 VWVXHLKVXDDBKF-UHFFFAOYSA-N 288.303 1.519 10 50 CDCA O=C1N=C(NO)S/C1=C\c1ccccc1-n1cccn1 1384403 OAXLHJVRJZIGHQ-FLIBITNWSA-N 286.316 1.821 10 50 CDCA O=C1c2cc(O)c(O)cc2S(=O)(=O)[C@H]1c1ccccc1 5489688 OTVWLMVAISAZBX-AWEZNQCLSA-N 290.296 1.809 10 50 CDCA O=C(O)CN1C(=O)/C(=C\Nc2ccccc2)SC1=S 13124364 DVVLESVKJXGQMK-RMKNXTFCSA-N 294.357 1.885 10 50 CDCA CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O 2819818 UCQVHLLQZAJAAG-UHFFFAOYSA-N 283.287 1.602 10 50 CDCA biogenic O=C(NN1C(=O)CSC1=S)c1ccc(F)cc1 1318747 FBXFAZYKERKYGX-UHFFFAOYSA-N 270.310 1.331 10 50 CDCA O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)cc1 6460093 OHKMMSLPLRVBDV-UHFFFAOYSA-N 281.724 1.167 10 50 CDCA COc1ccc(CN2C(=O)/C(=C\O)N(C)C2=O)cc1 585152520 XDADDKUVMYAIEA-DHZHZOJOSA-N 262.265 1.489 10 50 CDCA CCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 5050976 QJEWQWSZROPLIK-UHFFFAOYSA-N 293.323 1.662 10 50 CDCA COc1ccc(CNC=C2C(=O)NN=C2C(F)(F)F)cc1 2040751001 HFLSUEQEIUOWIJ-UHFFFAOYSA-N 299.252 1.717 10 50 CDCA [N-]=[N+]=NCCC(=O)N[C@@H](CC(F)(F)F)C(=O)O 1535646072 SBYBTYPTZKRUBP-BYPYZUCNSA-N 254.168 1.209 10 50 CDCA CCOc1cccc(CN2CCC[C@@H](O)C2)c1O 23281634 KHHCQQGUJFYPMT-GFCCVEGCSA-N 251.326 1.748 10 50 CDCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc[nH]1 2274727 JOMLKGQUNVDHQN-XYOKQWHBSA-N 299.261 1.820 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccco1 4852063 KHURWRBJLNQVRP-XFXZXTDPSA-N 254.245 1.741 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 446583 ZHSZQQXSIGLRTL-DHZHZOJOSA-N 299.242 1.649 10 50 CDCA COc1cccc(O)c1[C@H](C)NCCOCCN(C)C 1615588151 OPOFNPCBOOHBAA-LBPRGKRZSA-N 282.384 1.630 10 50 CDCA COc1ccc(N2CCCN(CCC(=O)O)CC2)cc1 237279976 UNZDQVKGLNWPQC-UHFFFAOYSA-N 278.352 1.682 10 50 CDCA O=S(=O)(c1ccccc1)c1ccc(O)c(O)c1 90669 ASZNFGAKSIUZLU-UHFFFAOYSA-N 250.275 1.931 10 50 CDCA C[C@@]1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O 1999508 WIXFIQKTHUVFDI-LLVKDONJSA-N 254.263 1.102 10 50 CDCA in-man COc1ccc2c(c1)OCCN2C[C@@H]1CCS(=O)(=O)C1 1875282528 IJJSDZZWQHVRTO-NSHDSACASA-N 297.376 1.329 10 50 CDCA C[C@@](O)(CNC(=O)c1ccc(/N=N/C(N)=O)cc1)C1CC1 1875391456 CICANOBWMUMZCB-IAFNSTAXSA-N 290.323 1.740 10 50 CDCA CN1C=CC(=C(O)N=NC(=O)c2cc[n+](C)cc2)C=C1 334157440 LSECJJSAWYQGNY-UHFFFAOYSA-O 271.300 1.846 10 50 CDCA COc1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-] 98071581 XHYHNDLFYCMLQK-UHFFFAOYSA-N 251.286 1.355 10 50 CDCA CCCCN1C(=O)NC(=O)/C(=C\c2ccc(O)cc2)C1=O 5951484 CQECJHSNBRKZKY-FMIVXFBMSA-N 288.303 1.654 10 50 CDCA CC(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2981442 ODDJSBMNRIYRRZ-UHFFFAOYSA-N 258.277 1.559 10 50 CDCA CCN1C(=O)/C(=C\c2ccc(O)cc2)C(=O)NC1=S 5092114 OKESCTFGBZBTPR-YFHOEESVSA-N 276.317 1.039 10 50 CDCA Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 119983 PFTAWBLQPZVEMU-DZGCQCFKSA-N 290.271 1.546 10 50 CDCA endogenous,world Cc1ccc(O)c(C2=NN[C@](O)(C(F)(F)F)C2)c1 13124883 WSNWPDSRWSLLFS-SNVBAGLBSA-N 260.215 1.649 10 50 CDCA Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1 453727 NTQCONSUJVLCLR-UHFFFAOYSA-N 254.245 1.945 10 50 CDCA Cc1cnc2n1CCN(C(=O)/C=C/c1ccc(O)c(O)c1)C2 1775998338 ADDBIGBZKRAJAN-HWKANZROSA-N 299.330 1.658 10 50 CDCA CCS(=O)(=O)C[C@H](C)N(C)C(=O)Cc1ccc(N)cc1 158527021 KUVGAQXRIBOKIX-NSHDSACASA-N 298.408 1.093 10 50 CDCA COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 105204 AQGPREGLAMOAAP-UHFFFAOYSA-N 296.735 1.263 10 50 CDCA Cc1nn(CCC(N)=O)c(C)c1-c1ccnc2c1ccn2C 72168916 AGPFTZSUCKGIIK-UHFFFAOYSA-N 297.362 1.929 10 50 CDCA CCc1cccc(CN2CCOC[C@@H]2C(=O)O)c1O 1875283010 BDOLFFJIRRZAIW-GFCCVEGCSA-N 265.309 1.240 10 50 CDCA CCN(CC)c1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1 65502784 MLMQIWQTTCFHHR-CYBMUJFWSA-N 290.363 1.966 10 50 CDCA CN1C(=O)NC(=O)/C(=C/c2cn(C)c3ccccc23)C1=O 229769 UUXISRURQPRBDN-XFFZJAGNSA-N 283.287 1.270 10 50 CDCA CC1=C(C(=O)O)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 12416489 LRMTVJKFKKTEFV-GFCCVEGCSA-N 275.308 1.465 10 50 CDCA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccccn2)SC1=S 5811201 LHHWSRJMFMDZEY-QCCBYXMRSA-N 294.357 1.756 10 50 CDCA CCCN(/N=N/c1nonc1OC)c1nonc1OC 16667319 DTBCPZLRGOCPRB-XNTDXEJSSA-N 283.248 1.385 10 50 CDCA Nc1ccc(OCC(O)COc2ccc(N)cc2)cc1 3613258 FTQYNLXPSONGSQ-UHFFFAOYSA-N 274.320 1.670 10 50 CDCA CCN1C(=O)/C(=C/c2cnn(C)c2C)SC1=S 1016014 YQASMQNRKUAONW-UITAMQMPSA-N 267.379 1.950 10 50 CDCA O=C1NC(=O)C(=CNc2ccc(Cl)cc2)C(=O)N1 2565474 NURKKPFKYKLXAH-UHFFFAOYSA-N 265.656 1.002 10 50 CDCA CCN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 19633940 YOQCWZKWCQRGRG-UHFFFAOYSA-N 265.313 1.438 10 50 CDCA C[C@@H]([C@@H](C)N(C)C(=O)Cc1ccc(N)cc1)S(C)(=O)=O 158558203 WYDHRBGGPQGUEU-MNOVXSKESA-N 298.408 1.091 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1 4188222 JFXARNDAJHAFJH-GXDHUFHOSA-N 280.283 1.854 10 50 CDCA CN(C)/C=C/C=C1C(=O)N(C)c2ccccc2N(C)C1=O 49581355 KUWTWDUGOAKFHT-YRNVUSSQSA-N 285.347 1.628 10 50 CDCA CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/N 100163384 LMEDZLHAECLMFO-DHZHZOJOSA-N 274.280 1.940 10 50 CDCA O=C1NC(C(=O)O)=C[C@@H](c2cc(Cl)ccc2O)N1 168065 OZNAIHQOZVSJTB-ZETCQYMHSA-N 268.656 1.368 10 50 CDCA O=C1N=C(O)/C(=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 332537 ARLZGCMAOWAQKG-OWOJBTEDSA-N 277.192 1.334 10 50 CDCA CN(C)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 40757 UVBBPRJLXWJSHK-MNOVXSKESA-N 252.339 1.541 10 50 CDCA Cc1cc(CN(CC(N)=O)C(C)C)ccc1N(C)C 293649266 XYMLMPWLJLQOOL-UHFFFAOYSA-N 263.385 1.757 10 50 CDCA COc1ccc(CN(C)C2CCN(C)CC2)c(O)c1 4988853 OYLHFFNPDDJHJR-UHFFFAOYSA-N 264.369 1.927 10 50 CDCA CN1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)C=[N+]=[N-])C2(C)C 585262467 VPZZDVZEUSNJQO-IUODEOHRSA-N 269.304 1.427 10 50 CDCA C[C@@H](CCC(=O)NCc1ccc(O)cc1O)N1CCCC1 426538415 MCAACZXMRDWGGK-LBPRGKRZSA-N 292.379 1.979 10 50 CDCA CC[C@H](C)N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 19595392 VCFMGYIKKXRIGQ-JMZICWNOSA-N 287.319 1.541 10 50 CDCA CCOc1cccc(CN2CCN(C)[C@H](CCO)C2)c1O 22853590 RQCVDUCGOYMAFF-CQSZACIVSA-N 294.395 1.289 10 50 CDCA CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)o1 59428 NLLLTCUJWJPYHM-UHFFFAOYSA-N 265.265 1.565 10 50 CDCA O=C1NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)N1 33931 DBBPIJZZBFBDRE-FMIVXFBMSA-N 257.293 1.467 10 50 CDCA CN(C)c1ccc(/C=C2/SC(=S)N(N)C2=O)cc1 1230909 MJJWOSCRHBZMCX-JXMROGBWSA-N 279.390 1.828 10 50 CDCA COc1ccccc1/C=C1/C(=O)NC(=S)N=C1O 16956651 LTLFWHGHBXCENB-UHFFFAOYSA-N 262.290 1.450 10 50 CDCA CCc1cccc(CN2CCOC[C@H]2C(=O)O)c1O 1875283011 BDOLFFJIRRZAIW-LBPRGKRZSA-N 265.309 1.240 10 50 CDCA Cc1ccc2c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N2 12436552 ZEGKYQUFOYTKBK-HJWRWDBZSA-N 276.342 1.806 10 50 CDCA O=C1NC(=O)C(=Cc2cccn2-c2ccc(F)cc2)C(=O)N1 2820746 HTEKRVIOSBEXEF-UHFFFAOYSA-N 299.261 1.366 10 50 CDCA O=C1N=C(O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)N1 8769313 SDWIJKRIJQYSEI-UHFFFAOYSA-N 289.291 1.860 10 50 CDCA CN(C)c1ccc(CNC[C@]2(O)CCSC2)cc1 176754267 DMOAFRQDVNZMRF-CQSZACIVSA-N 266.410 1.710 10 50 CDCA COc1ccc(C(=O)NN2C(=O)CSC2=S)cc1 1318748 ZVHOYKMNUZQYMA-UHFFFAOYSA-N 282.346 1.200 10 50 CDCA CC(C)(C)C(=O)N1CCN(c2ccc(N)cc2)CC1 6697539 HIJDBBJAGCPJJN-UHFFFAOYSA-N 261.369 1.964 10 50 CDCA COc1ccc(N2CCN([C@@H]3CCCNC3)CC2)cc1 57452362 CPYZBNBOVBIAEN-OAHLLOKOSA-N 275.396 1.569 10 50 CDCA CN(C)c1nsc2c1C(=O)c1ccccc1C2=O 1623300326 LMNFZYAIQJKFFX-UHFFFAOYSA-N 258.302 1.985 10 50 CDCA CN1C(=O)/C(=C\C=C2/SCCN2C)SC1=S 5320019 YRAITSLXYUIERB-JHYGWMECSA-N 272.420 1.880 10 50 CDCA CC(C)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2968138 NTRXJKHXURPRPY-UHFFFAOYSA-N 274.276 1.223 10 50 CDCA CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)ccc1O 1263702 SIURLZNHRKGTPK-UHFFFAOYSA-N 292.316 1.546 10 50 CDCA O=C1N=C(O)/C(=C\c2ccc(N3CCCC3)o2)C(=O)N1 17045848 OSEJDTRKGKDOCO-UHFFFAOYSA-N 275.264 1.470 10 50 CDCA Oc1ccccc1C1=NN[C@](O)(C(F)(F)C(F)F)C1 306549 XZEGUSYQQUDOCH-SNVBAGLBSA-N 278.205 1.679 10 50 CDCA CC(=O)NN1C(=O)/C(=C\c2ccccc2)SC1=S 4719526 RWDWDRUNVYTQNT-JXMROGBWSA-N 278.358 1.939 10 50 CDCA [N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O 169389526 CSEKEFNIXUCHND-MLGHIDQZSA-N 277.280 1.367 10 50 CDCA CCOc1cccc(CN2CCC[C@H](CO)C2)c1O 23282097 FLWKFPAPRRYOIX-LBPRGKRZSA-N 265.353 1.995 10 50 CDCA CCn1nncc1CN[C@@H](C)c1cc(OC)ccc1O 845973115 XRFFOCWOQVBRDP-JTQLQIEISA-N 276.340 1.863 10 50 CDCA CN1C(=O)/C(=C/NC2CCCCCC2)C(=O)NC1=S 5818735 RUDQCSXNQSDGEF-CSKARUKUSA-N 281.381 1.056 10 50 CDCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 22213412 MVTWFXVAKOPKBF-MJBXVCDLSA-N 299.326 1.634 10 50 CDCA COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(O)c(O)c1 284073 GMMOPAXUOVDKQZ-GFCCVEGCSA-N 292.291 1.241 10 50 CDCA CC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 454540 FVKXQTOJNZIRSF-UHFFFAOYSA-N 290.344 1.388 10 50 CDCA Cc1cccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)n1 1163307 ITSONCOOVPNOKP-WEVVVXLNSA-N 294.357 1.676 10 50 CDCA CC1C(=O)N2[C@H]3C=C[C@@H](N2C1=O)[C@@]12C=C[C@]31CC=CC2 247986903 ZUQFEDJMKOQRPE-RIVFINISSA-N 268.316 1.422 10 50 CDCA O=C1N=C(O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)N1 434191 ZMLGMPFQURZYCS-HWKANZROSA-N 287.231 1.741 10 50 CDCA COCc1nc(NCc2c(O)cccc2O)cc(OC)n1 1164212672 YGLUYKDRMTWONK-UHFFFAOYSA-N 291.307 1.655 10 50 CDCA Cn1ccc([C@@H]2C[C@H]2NC(=O)/C=C/c2ccc(O)c(O)c2)n1 1775998883 JUQYKFOUFUTUHO-OLEFQQMKSA-N 299.330 1.517 10 50 CDCA COc1ccc(N2CCN([C@@H](C)C(=O)O)CC2)cc1F 237281092 DZAGEUNWPGUZAZ-JTQLQIEISA-N 282.315 1.429 10 50 CDCA NC(=O)c1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21 4030447 SFECPFRNSUQPBG-FDOIEUKUSA-N 258.277 1.324 10 50 CDCA Cc1n[nH]c2c1[C@@H](c1ccc(O)c(O)c1)CC(=O)N2 35476233 QCBJVXPORGRSTK-MRVPVSSYSA-N 259.265 1.603 10 50 CDCA O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 4234946 RKSORIGFRQYENG-SBMIAAHKSA-N 259.261 1.923 10 50 CDCA in-vitro O=C1/C(=C\c2ccccc2)SC(=S)N1CO 2893201 DLBGAKSOEKGNCB-RMKNXTFCSA-N 251.332 1.838 10 50 CDCA COc1ccc(N2CCN(CC(=O)NC3CC3)CC2)cc1 55562741 JUSCYZXTIZKPHS-UHFFFAOYSA-N 289.379 1.096 10 50 CDCA CCN1C(=O)/C(=C\Nc2ccc(C)cc2)C(=O)NC1=S 16266612 VGHNRDZRCXZDRW-FLIBITNWSA-N 289.360 1.554 10 50 CDCA CN1C(=O)N=C(O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O 17043467 JDXMQMFUMIPHFW-GQCTYLIASA-N 265.181 1.120 10 50 CDCA CCOc1ccc(N2CN=C3SCC(=O)N3C2)cc1 974540 QTAJBKFTFYGBGB-UHFFFAOYSA-N 277.349 1.752 10 50 CDCA O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(O)cc1 16213477 QAUFQKRVKNWAMX-ZROIWOOFSA-N 298.273 1.993 10 50 CDCA C[C@@H](CN1CCOCC1)NCc1ccc2c(c1)CCCO2 228147924 FYKRKQWHLDNUHT-AWEZNQCLSA-N 290.407 1.822 10 50 CDCA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O 190827 BTVGNEHAVOPSPT-UHFFFAOYSA-N 283.239 1.891 10 50 CDCA CN(C)c1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 757461 UDAPQOIBUZOPLD-CYBMUJFWSA-N 261.369 1.450 10 50 CDCA O=C1NC(=S)S/C1=C/c1cccc(C(=O)O)c1 2989203 VIHXLEUMFMCVJP-VMPITWQZSA-N 265.315 1.874 10 50 CDCA COC(=O)CN1C(=O)/C(=C/c2ccncc2)SC1=S 1237707 GRWROBCDGBHOPI-TWGQIWQCSA-N 294.357 1.456 10 50 CDCA CC(C)(C)c1cccc(CN2CCO[C@@H](CN)C2)c1O 67447338 LBEBBUFEGDURQE-ZDUSSCGKSA-N 278.396 1.849 10 50 CDCA CC(C)N(CCC(N)=O)Cc1cc(F)ccc1O 67956314 WSNUEIBZQNTYOI-UHFFFAOYSA-N 254.305 1.617 10 50 CDCA [N-]=[N+]=N[C@H]1CN[C@H](C(=O)NCCc2ccccc2F)C1 299799253 QRNLCKGDVSCTAS-PWSUYJOCSA-N 277.303 1.525 10 50 CDCA CN1CCCC[C@@H]1CCC(=O)NCc1ccc(O)cc1O 95367406 VGNJPIHKOGSGNC-CYBMUJFWSA-N 292.379 1.979 10 50 CDCA COc1ccc(O)c(CNC(=O)C2(C(C)C)COC2)c1 934943446 TYKOARWDCLUAOA-UHFFFAOYSA-N 279.336 1.690 10 50 CDCA Cc1nc2ncnn2c(O)c1Oc1ccc(N)cc1 21663276 GZDUNMQUOHBDNM-UHFFFAOYSA-N 257.253 1.513 10 50 CDCA N=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S1 6402404 XFQADOCRAMSUKM-FMIVXFBMSA-N 289.360 1.662 10 50 CDCA Cc1cc(C)c2c(/N=N/N3CCOCC3)n[nH]c2n1 13110658 KHAGVRHLHJSBBB-WUKNDPDISA-N 260.301 1.906 10 50 CDCA Fc1cc(CN=c2ccnc[nH]2)ccc1N1CCOCC1 1875365317 AIRKXQGBWHSJIY-UHFFFAOYSA-N 288.326 1.486 10 50 CDCA CN(C)c1ccc(CNC(=O)[C@H]2CCNC(=O)C2)cc1F 151325956 SWYBMOJVQIBISS-NSHDSACASA-N 293.342 1.034 10 50 CDCA CSc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 15722988 WIZCRUUGHPJDMK-YFHOEESVSA-N 276.317 1.500 10 50 CDCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc[nH]3)C2=O)c1 440956 NIHUFAQPUIVLKQ-UKTHLTGXSA-N 295.298 1.990 10 50 CDCA CC(C)CCCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O 100297919 BFMNYGNNGHOTMY-FMIVXFBMSA-N 289.335 1.913 10 50 CDCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)CSC1=S 4076890 UYEXYXVZQPTYSV-SECBINFHSA-N 281.358 1.543 10 50 CDCA OC1(CNCc2ccc3c(c2)CCO3)CCOCC1 112717318 WQCPOBCCJXDEHR-UHFFFAOYSA-N 263.337 1.253 10 50 CDCA CN1CCc2ncnc(NCc3cccc(O)c3O)c2C1 1615615875 YOCMPVNYCZASIQ-UHFFFAOYSA-N 286.335 1.488 10 50 CDCA CC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O 19312728 HGQUGOCBFPIKHE-UHFFFAOYSA-N 288.347 1.323 10 50 CDCA biogenic CCCCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O 19595431 KEXFCVDBINFJGS-UHFFFAOYSA-N 267.329 1.091 10 50 CDCA Cn1nccc1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)CCO2 284765393 PDBFGDFJJJSQBE-YOEHRIQHSA-N 299.374 1.975 10 50 CDCA C=CC(=O)NCc1ccc(N2CCN(C)CC2)cc1 115289190 GMXXOEZYFCCZJY-UHFFFAOYSA-N 259.353 1.241 10 50 CDCA C[C@H](NCc1ccc(Cl)cc1O)c1nnnn1C 1621553711 YYVHMZHOSRMTJL-ZETCQYMHSA-N 267.720 1.420 10 50 CDCA CC1(C)O[C@@H]2C(Br)=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2O1 25722664 PRQOGQGZCPGPSH-OSMVPFSASA-N 290.117 1.839 10 50 CDCA Cc1c(C(=O)NCc2nc(=N)[nH][nH]2)n(C)c2c(C)cccc12 426530383 HHOMBUUMSKGFDH-UHFFFAOYSA-N 298.350 1.256 10 50 CDCA Cc1nn(-c2nnn[nH]2)c(C)c1-c1ccnc2c1ccn2C 72157383 POGDEBXCVMHHGS-UHFFFAOYSA-N 294.322 1.556 10 50 CDCA CCOC[C@H]1CCN(C(=O)c2cc(O)cs2)C1 408513054 UPMNVUMBTYQHKS-VIFPVBQESA-N 255.339 1.952 10 50 CDCA CN(C)c1n[nH]c(CNCc2ccc3c(c2)CCCO3)n1 1663519911 CGUJDDXBAFXVAI-UHFFFAOYSA-N 287.367 1.486 10 50 CDCA CCOc1cccc(CN2CCC[C@H](O)C2)c1O 23281636 KHHCQQGUJFYPMT-LBPRGKRZSA-N 251.326 1.748 10 50 CDCA c1cc(N(C[C@H]2CO2)C[C@@H]2CO2)ccc1OC[C@@H]1CO1 95722059 AHIPJALLQVEEQF-QLFBSQMISA-N 277.320 1.068 10 50 CDCA Cc1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O 101729 QFTNLJHWQCUPEX-UHFFFAOYSA-N 268.268 1.967 10 50 CDCA O=C1NN=CC1=CNCc1cccc(C(F)(F)F)c1 2041706247 KHIOBNIJZVUPOU-UHFFFAOYSA-N 269.226 1.795 10 50 CDCA CCN1CCN(Cc2ccc(OC)cc2O)CC1 22586694 VURHWOQDSWMGPT-UHFFFAOYSA-N 250.342 1.538 10 50 CDCA O=C(NN1C(=O)CSC1=S)c1ccc(Cl)cc1 1318776 OBDJMWZLHKLZID-UHFFFAOYSA-N 286.765 1.845 10 50 CDCA O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)cc1 40209 ZKRCZPXGHCOOLG-UHFFFAOYSA-N 266.709 1.254 10 50 CDCA O=C1NN=C(C(F)(F)F)C1=CNCc1cccs1 1857777765 HQXLJAWYOTXPSX-UHFFFAOYSA-N 275.255 1.770 10 50 CDCA Oc1cccc(CNc2c3c(nc4ncnn24)CCC3)c1O 1875286838 JDBMESKUJGKZJO-UHFFFAOYSA-N 297.318 1.636 10 50 CDCA CN1CCO[C@@H]2CN(Cc3cc4c(cc3O)CCC4)C[C@H]21 230226773 YRYGUUHDNRCLRL-NVXWUHKLSA-N 288.391 1.396 10 50 CDCA C[C@H](C(N)=O)n1cc(-c2ccnc3c2ccn3C)cn1 72162118 YMBSOHGUWLKSIV-SECBINFHSA-N 269.308 1.483 10 50 CDCA CCOC(=O)Cc1cc(=O)oc2c(O)c(O)ccc12 26476629 FYFASEMOZCVRMZ-UHFFFAOYSA-N 264.233 1.310 10 50 CDCA biogenic C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(O)c(O)c1 1775998398 BMCJISFKMYBFIF-QMMMGPOBSA-N 280.324 1.587 10 50 CDCA O=C(c1cccc(O)c1O)N1CCO[C@H](C(F)(F)F)C1 71759039 HHJRRWCSZBMQQK-VIFPVBQESA-N 291.225 1.501 10 50 CDCA Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 3824868 RHMXXJGYXNZAPX-UHFFFAOYSA-N 270.240 1.887 10 50 CDCA aggregator,endogenous,investigational O=C1c2ccccc2C(=O)[C@H]2[C@H]1N=C1C=CC=CN12 101094224 WKRCIVKTQXZQHI-CHWSQXEVSA-N 250.257 1.600 10 50 CDCA CC1=C(C(=O)O)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 12416486 LRMTVJKFKKTEFV-LBPRGKRZSA-N 275.308 1.465 10 50 CDCA C[C@@H](O)CNCc1cc(-c2cnccn2)ccc1O 821336586 FKADTHQDKPDNGT-SNVBAGLBSA-N 259.309 1.320 10 50 CDCA CC[C@@H](C)N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 19595391 VCFMGYIKKXRIGQ-WJEYQPDNSA-N 287.319 1.541 10 50 CDCA C[C@@H]1CC[C@H](C(=O)O)N1C(=O)Cc1ccc(N)cc1 585091682 NWSGLUUNBBYPEN-BXKDBHETSA-N 262.309 1.275 10 50 CDCA CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 19635138 OQTJVMVMZPOGRU-UHFFFAOYSA-N 251.286 1.048 10 50 CDCA CCc1nccn1CCCNC(=O)Cc1ccc(N)cc1 670454615 GKRLGTTXUKJEHY-UHFFFAOYSA-N 286.379 1.777 10 50 CDCA CC(C)CN1CCN(Cc2ccccc2O)C[C@@H]1CCO 19839045 WVLJEROPSPSBMM-INIZCTEOSA-N 292.423 1.917 10 50 CDCA COc1ccc(N2CCN(C[C@@H](O)CF)CC2)cc1 386090892 FWVFBSKDUBVDNS-ZDUSSCGKSA-N 268.332 1.148 10 50 CDCA CCCn1nnnc1NCc1ccc(N(C)C)cc1 4935044 AUJIUJSYFDDZKQ-UHFFFAOYSA-N 260.345 1.761 10 50 CDCA C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccccn2)SC1=S 5811378 LHHWSRJMFMDZEY-TUOMEMKJSA-N 294.357 1.756 10 50 CDCA COc1ccc(/C=C2\SC(=S)N(N)C2=O)c(OC)c1 15016276 JFACPJRPPQVSFL-YHYXMXQVSA-N 296.373 1.779 10 50 CDCA COc1ccc(O)c(CN2CCOC[C@@H](CN(C)C)C2)c1 72146961 XZSLKXPREZIDRY-ZDUSSCGKSA-N 294.395 1.411 10 50 CDCA Nc1ccc(CC(=O)NCc2cccc(CO)c2)cc1 226335192 LYLRMDIXBMMGIT-UHFFFAOYSA-N 270.332 1.620 10 50 CDCA COc1ccc(C(=O)C=[N+]=[N-])c(Br)c1O 4831059 DSZVEOLBAIRYPE-UHFFFAOYSA-N 271.070 1.647 10 50 CDCA O=C(NC1Cc2ccccc2C1)c1cccc(O)c1O 193163770 RXHKVVYGICTJNC-UHFFFAOYSA-N 269.300 1.995 10 50 CDCA O=C(NN1C(=O)CSC1=S)c1ccccc1 1067942 RUROHQISFWQEND-UHFFFAOYSA-N 252.320 1.192 10 50 CDCA in-vitro Cc1ccsc1C=C1C(=O)N(C)C(=S)N(C)C1=O 105187 GNHROICSTJBSDW-UHFFFAOYSA-N 280.374 1.655 10 50 CDCA Oc1ccc(-c2cnccn2)cc1CN1CCC[C@@H](O)C1 11788430 OFECAPMIZSXAKR-CQSZACIVSA-N 285.347 1.806 10 50 CDCA CCn1nncc1CNCc1ccc(OC)c(C)c1 841859233 ACVQANGJEUCDMH-UHFFFAOYSA-N 260.341 1.905 10 50 CDCA CC(=O)N1N=C(N)S[C@@H]1c1ccc(N(C)C)cc1 3878863 ASZMDTWHAVEGQD-LLVKDONJSA-N 264.354 1.576 10 50 CDCA COC(=O)C1=NO[C@H](CSc2nccs2)C1 270441710 ZXXNLPIXDFRTLM-LURJTMIESA-N 258.324 1.553 10 50 CDCA Nc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O 5420592 XOWIUAITUCBCNN-UHFFFAOYSA-N 271.228 1.161 10 50 CDCA Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)o1 12843326 QWRGJSCNJSUZSY-YWEYNIOJSA-N 283.330 1.874 10 50 CDCA O=C(NCc1c(O)cccc1O)[C@H]1CSCCS1 1472063981 RCIDCKSASJEKNC-LLVKDONJSA-N 285.390 1.563 10 50 CDCA COC[C@H](C)NCc1cc(-c2cncnc2)ccc1O 12131951 MFVVNQHJPXTKEQ-NSHDSACASA-N 273.336 1.974 10 50 CDCA Cc1cccc(CN2CCN3CCN(C)C[C@H]3C2)c1O 106250508 VFVQCKZBBDQOEA-HNNXBMFYSA-N 275.396 1.132 10 50 CDCA CN(C)c1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 757463 UDAPQOIBUZOPLD-ZDUSSCGKSA-N 261.369 1.450 10 50 CDCA Cc1ncc(C(=O)N[C@@H](C)c2ccccc2O)cn1 952869287 GXIPHWNILZBWGE-VIFPVBQESA-N 257.293 1.982 10 50 CDCA CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccco1)C(=O)C2=O 2361614 HNYQXSOYJGYJNC-CVEARBPZSA-N 289.331 1.860 10 50 CDCA COc1ccc(/C=C2/C(=O)N(C)C(=O)N=C2O)c(OC)c1 8768801 NKLSPRRKOUDXQL-UXBLZVDNSA-N 290.275 1.636 10 50 CDCA CCC[C@H](C)C(=O)NCc1c(O)cc(O)cc1O 1775996794 IVLKCOJSFBWJCT-QMMMGPOBSA-N 253.298 1.856 10 50 CDCA CCN1C(=O)/C(=C/NC2CCCCCC2)C(=O)NC1=S 5817801 YNEJGLZEDVSMOF-PKNBQFBNSA-N 295.408 1.446 10 50 CDCA O=C1NC(=O)C(=Cc2cccc(Cl)c2)C(=O)N1 2948222 MGFPVSZRXPTMDW-UHFFFAOYSA-N 250.641 1.089 10 50 CDCA CC(CO)(CO)C(=O)OCCCCCCN=[N+]=[N-] 95099904 VIVYDDCPJPJOCJ-UHFFFAOYSA-N 259.306 1.391 10 50 CDCA C[C@H](CN1CCOCC1)NCc1ccc2c(c1)CCCO2 228147932 FYKRKQWHLDNUHT-CQSZACIVSA-N 290.407 1.822 10 50 CDCA CC1=NN(c2ccccc2)C(=O)C1=C1NCCCN1 170610667 XCPLDIPJPPGBPL-UHFFFAOYSA-N 256.309 1.204 10 50 CDCA CN(C)c1ccc(/C=C2/SC(N)=NC2=O)cc1[N+](=O)[O-] 6388547 HALZWJKBMUWKNH-UXBLZVDNSA-N 292.320 1.590 10 50 CDCA Oc1ccc(-c2cnccn2)cc1CN1CCC[C@H](O)C1 11788431 OFECAPMIZSXAKR-AWEZNQCLSA-N 285.347 1.806 10 50 CDCA COc1ccc(N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 1054951 HUMMRZFRSWRRRQ-OAHLLOKOSA-N 290.363 1.523 10 50 CDCA Cc1[nH]c2ccccc2c1C=C1C(=O)N(C)C(=O)N(C)C1=O 18268483 UNAMYPRKXGZADZ-UHFFFAOYSA-N 297.314 1.910 10 50 CDCA COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C 100162038 YJUVCIWVONBVGD-BENRWUELSA-N 287.319 1.398 10 50 CDCA COCC1(CC(=O)NCc2cc(O)ccc2O)CC1 1303225486 JEFJPXRBJGYSSP-UHFFFAOYSA-N 265.309 1.531 10 50 CDCA Cn1cc(/C=C2\C(=O)NC(=O)N=C2O)c2ccccc21 2981572 LIWOPDBINUULRR-UHFFFAOYSA-N 269.260 1.768 10 50 CDCA CN1CCCC[C@@H]1CC(=O)NCc1ccc(O)cc1O 216047658 MWDXBMKDVHAOKM-GFCCVEGCSA-N 278.352 1.588 10 50 CDCA [N-]=[N+]=NCCC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 1535543931 ZSOUBKZUZLLHOD-GFCCVEGCSA-N 274.280 1.897 10 50 CDCA O=C(O)CN1C(=O)/C(=C\c2cccnc2)SC1=S 6131899 QWRNANMPPBNWBS-XBXARRHUSA-N 280.330 1.367 10 50 CDCA Cc1n[nH]c2c1[C@@H](c1ccc(O)c(O)c1)SCC(=O)N2 67613616 XJOKDYYZHIJEBD-GFCCVEGCSA-N 291.332 1.904 10 50 CDCA CN(Cc1ccccc1O)c1cn[nH]c(=O)c1Cl 170604946 ABYHRWWPJCKLDZ-UHFFFAOYSA-N 265.700 1.765 10 50 CDCA O=C1c2ccc(O)c(O)c2C(=O)c2cc(O)cc(O)c21 71784833 AZZXAFGHKOSEOC-UHFFFAOYSA-N 272.212 1.284 10 50 CDCA N=C1/C(=C\c2ccccc2)C(=O)N=C2SC=NN12 4671653 KXGPXJAPFWOCRR-BJDWQIDWSA-N 256.290 1.936 10 50 CDCA Cc1cc(=O)oc2c(CNCCC(=O)O)c(O)ccc12 1806875 ZAHTVLRQIWRVDM-UHFFFAOYSA-N 277.276 1.371 10 50 CDCA biogenic Cc1n[nH]c2c1[C@H](c1ccc(O)c(O)c1)SCC(=O)N2 67613635 XJOKDYYZHIJEBD-LBPRGKRZSA-N 291.332 1.904 10 50 CDCA COc1ccc(N2CC3(CN(C[C@@H]4CCOC4)C3)C2)cc1 2100556376 LHYBSMLINIIVDO-AWEZNQCLSA-N 288.391 1.854 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C(=O)O)cc1 77211 NJHMLOWAEDELEO-XFFZJAGNSA-N 287.271 1.345 10 50 CDCA CN1C(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O 2819810 IDYBPZJNAJVZTP-UHFFFAOYSA-N 289.247 1.029 10 50 CDCA C[C@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)Cc1ccc(N)cc1 158557939 WYDHRBGGPQGUEU-GHMZBOCLSA-N 298.408 1.091 10 50 CDCA Cc1cc(C)nc(NN2C(=O)CSC2=S)n1 1318774 JBJFFQXGQKLIPR-UHFFFAOYSA-N 254.340 1.281 10 50 CDCA C[C@H](C(=O)O)N1C(=O)/C(=C/c2cccnc2)SC1=S 1188100 KDYSKVJPLKZMGI-WVXOVRIESA-N 294.357 1.756 10 50 CDCA CN1C(=O)[C@@]2(c3ccccc31)[C@@H](C(=O)C=[N+]=[N-])C2(C)C 585262468 VPZZDVZEUSNJQO-SWLSCSKDSA-N 269.304 1.427 10 50 CDCA O=C(Cc1ccc(O)c(O)c1)N1CCO[C@H]2CCC[C@H]21 1616037197 HNGWIVDNTGLYDX-RISCZKNCSA-N 277.320 1.420 10 50 CDCA CCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 462354 KOFLQPBLQMWXKQ-UHFFFAOYSA-N 298.408 1.557 10 50 CDCA COc1ccc(/C=C2\C(=O)NC(=S)N=C2O)c(OC)c1 1093072 HQLAZOBKMRPIQP-UHFFFAOYSA-N 292.316 1.458 10 50 CDCA Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1 18163844 GYSSMOSVLZXNJL-UHFFFAOYSA-N 292.316 1.465 10 50 CDCA biogenic Nc1ccc(N)c2c1C(=O)c1cccc([N+](=O)[O-])c1C2=O 4533438 SDICTISQCKLMEB-UHFFFAOYSA-N 283.243 1.535 10 50 CDCA CN1C(=O)C(=Cc2ccccc2Cl)C(=O)N(C)C1=O 2837219 CVGLVRZVEBYCQV-UHFFFAOYSA-N 278.695 1.774 10 50 CDCA CCOC(=O)[C@@H]1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 196169279 HPADYGMPELNRST-SECBINFHSA-N 263.205 1.153 10 50 CDCA COc1ccc(N2CCN(C(=O)CN=[N+]=[N-])CC2)cc1 242581744 ODYSWRWAJHQPGQ-UHFFFAOYSA-N 275.312 1.654 10 50 CDCA O=C1CSC(=S)N1N1C(=O)c2ccccc2C1=O 1226922 GCRBSSLNOAXKCJ-UHFFFAOYSA-N 278.314 1.058 10 50 CDCA CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S 12416520 OWEKIJTVEPVMLJ-DHZHZOJOSA-N 262.334 1.867 10 50 CDCA C=CC(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 1336676298 MNAMKQRLIWZZPC-GFCCVEGCSA-N 260.337 1.886 10 50 CDCA O=CN1CCN(Cc2cc(-c3ccccn3)ccc2O)CC1 19741407 HXTDMEIKQKBMQM-UHFFFAOYSA-N 297.358 1.728 10 50 CDCA Cc1ccc(F)c(O)c1CN1CCN(C[C@H](C)O)[C@H](C)C1 1615605438 SOWSZJMJAPUIPL-OLZOCXBDSA-N 296.386 1.727 10 50 CDCA CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccco2)C1=O 17198041 AUQLZMUEOIIWPH-VQHVLOKHSA-N 262.265 1.540 10 50 CDCA CC(=O)NC1=NC(=O)/C(=C\c2cccs2)S1 5789476 XQJZDMVXAKPHEY-VMPITWQZSA-N 252.320 1.855 10 50 CDCA COC(=O)[C@@H](CCN1C(=O)c2ccccc2C1=O)N=[N+]=[N-] 59114989 LKDVLJWEIONBHE-SNVBAGLBSA-N 288.263 1.525 10 50 CDCA CN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(C)C1=S 450976 HVHREFYGNJFKOQ-HWKANZROSA-N 276.317 1.435 10 50 CDCA COc1ccc(N2CCC(N3CCCNCC3)CC2)cc1 426606668 ADCBJXIYJNYDPQ-UHFFFAOYSA-N 289.423 1.959 10 50 CDCA [N-]=[N+]=NCCC(=O)N1CCc2ccccc2[C@H]1C(=O)O 1535543934 ZSOUBKZUZLLHOD-LBPRGKRZSA-N 274.280 1.897 10 50 CDCA O=C1NC(=S)S/C1=C\c1ccc(O)c(O)c1 12428435 WVCFNVNKWVWZFT-YWEYNIOJSA-N 253.304 1.587 10 50 CDCA Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 12856263 HMCBSFYZDCKDOF-UHFFFAOYSA-N 273.258 1.480 10 50 CDCA COCCCNCc1cc(-c2cncnc2)ccc1O 12029472 JZGAQZMBKVKEQM-UHFFFAOYSA-N 273.336 1.975 10 50 CDCA CCCCOc1ccccc1C=C1C(=O)NC(=O)NC1=O 2901690 PXLAWGUDSZYTCB-UHFFFAOYSA-N 288.303 1.615 10 50 CDCA Nc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1 332304 KTDSHXIKSJREHW-UHFFFAOYSA-N 270.288 1.604 10 50 CDCA CN1C(=O)C(=Cc2ccsc2)C(=O)N(C)C1=S 450794 BXVYPVDUEOIJGD-UHFFFAOYSA-N 266.347 1.347 10 50 CDCA C=CC(=O)OCCOCCOCCOCCN=[N+]=[N-] 214945901 AKEGJOJDWYDGEP-UHFFFAOYSA-N 273.289 1.076 10 50 CDCA COc1cc(/C=C2/SC(=S)N(N)C2=O)ccc1O 1089918 QEURXBUBIHHUFS-WEVVVXLNSA-N 282.346 1.476 10 50 CDCA O=C1N=C(N2CCNCC2)S/C1=C\c1ccccc1O 168964994 HRIKONFIRGJEKS-XFXZXTDPSA-N 289.360 1.268 10 50 CDCA COc1ccc2c(C=C3C(=O)NC(=O)NC3=O)cccc2c1 240555657 GWYWWGDLEIAVPN-UHFFFAOYSA-N 296.282 1.598 10 50 CDCA CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 2967058 LLDAONFKMJJCJM-UHFFFAOYSA-N 294.694 1.488 10 50 CDCA COc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 6974169 BGLDGAUJNFIFCY-UHFFFAOYSA-N 289.291 1.041 10 50 CDCA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2cccnc2)SC1=S 5587084 KDYSKVJPLKZMGI-JGESFRBXSA-N 294.357 1.756 10 50 CDCA Cc1cccc(N/C=C2/C(=O)NC(=S)N(C)C2=O)c1C 2832314 OISDOQAJPUUZQF-YFHOEESVSA-N 289.360 1.472 10 50 CDCA O=C1N=C(O)/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1 3157622 BRGHLSCNAIQJPE-UHFFFAOYSA-N 261.193 1.185 10 50 CDCA O=C(NCCc1ccc(O)c(O)c1)c1cccnc1S 154008120 MKYARZMMBNXZPM-UHFFFAOYSA-N 290.344 1.754 10 50 CDCA CCOc1ccc(CNC(=O)CN=[N+]=[N-])cc1O 1775973834 ZNOWIGFKYLDCBI-UHFFFAOYSA-N 250.258 1.717 10 50 CDCA O=C(O)/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4703823 JPHPRPXBTGGJEW-DUXPYHPUSA-N 278.264 1.529 10 50 CDCA O=C(NCc1ccc(O)cc1O)NC1(CO)CCCC1 584898815 HJKLPYGDRAVFRH-UHFFFAOYSA-N 280.324 1.202 10 50 CDCA CN(C)Cc1cc2oc(=O)c3c(c2cc1O)CCCN3 198167 MIEZLWPYHYOCTD-UHFFFAOYSA-N 274.320 1.918 10 50 CDCA biogenic COc1ccc(N(C)C)cc1S(=O)(=O)N1CCCCC1 11565926 XBMKASHQVYPPKZ-UHFFFAOYSA-N 298.408 1.936 10 50 CDCA CSCC[C@@H](C(=O)O)N1C(=O)CSC1=S 1870907 WIZXHORZEMILIG-YFKPBYRVSA-N 265.381 1.053 10 50 CDCA Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1 4342760 VKURVCNKVWKGLX-UHFFFAOYSA-N 279.321 1.841 10 50 CDCA CN1C(=O)C(=Cc2cccs2)C(=O)N(C)C1=O 2837466 FCFBADHQUMJAOH-UHFFFAOYSA-N 250.279 1.182 10 50 CDCA Nc1ccc(/N=N/c2c[nH]c(=O)[nH]c2=O)c2ccc(O)cc12 71771135 DBVQVUZNVXTSMX-VHEBQXMUSA-N 297.274 1.920 10 50 CDCA CS(=O)(=O)NCc1ccc(N2CCCCC2)cc1 13675572 BQZXOFZCPHRBRV-UHFFFAOYSA-N 268.382 1.726 10 50 CDCA O=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12 1066517 WSJOSFFMNCXECR-UHFFFAOYSA-N 277.305 1.082 10 50 CDCA Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O 14814150 JKJVBHYKKRDSPP-UHFFFAOYSA-N 270.240 1.887 10 50 CDCA biogenic,in-vitro CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccnc1)C(=O)C2=O 1827206 NQIOLROQEBHZES-CVEARBPZSA-N 286.331 1.985 10 50 CDCA O=C1N=C(N2CCC[C@H]2C(=O)O)S/C1=C\c1ccco1 1399506 HAUMQCSUBABHPJ-CBFJXKFUSA-N 292.316 1.799 10 50 CDCA O=C1NC(=O)C(=CNc2ccc(F)c(Cl)c2)C(=O)N1 100423945 AAMRJBBYZMAACP-UHFFFAOYSA-N 283.646 1.141 10 50 CDCA O=C1/C(=C/c2cccs2)SC(=S)N1CO 5174018 GHSQLQXQKVSCKH-DAXSKMNVSA-N 257.361 1.899 10 50 CDCA COc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-] 4476511 UTZFWQQEGYYICA-PLNGDYQASA-N 264.281 1.779 10 50 CDCA CN1CCN(c2ccc(CNC(=O)c3ccco3)cc2)CC1 130994 KRVWPOWEABPSHY-UHFFFAOYSA-N 299.374 1.961 10 50 CDCA CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)cc1 457370 RUTXKZKEHVCGMP-UHFFFAOYSA-N 292.382 1.210 10 50 CDCA CCNC(=S)N1CCN(c2ccc(OC)cc2)CC1 414880 VGSSAWBGJKTPQD-UHFFFAOYSA-N 279.409 1.712 10 50 CDCA CCN1C(=O)/C(=C/c2cc(C)[nH]c2C)C(=O)NC1=S 463532 LMULJOFFHLZUMW-UXBLZVDNSA-N 277.349 1.278 10 50 CDCA [N-]=[N+]=NC[C@H]1CN(C(=O)c2cccc(C(=O)O)c2)CCO1 1616039543 QOQNGEPMPQLFQW-NSHDSACASA-N 290.279 1.536 10 50 CDCA COc1cccc([C@@H]2N[C@@H](C(=O)O)CS2)c1O 3913374 UONSFKQBHNZYMD-GMSGAONNSA-N 255.295 1.189 10 50 CDCA in-vitro Cc1ccc(/C=C2\C(=N)N3N=CSC3=NC2=O)o1 4442740 BGHKZMZIMKCCBO-DJSSMXKVSA-N 260.278 1.837 10 50 CDCA CCNC1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)S1 71772474 APRIHCYIFPWYDZ-ALCCZGGFSA-N 267.266 1.768 10 50 CDCA Cc1nn(C)c(NCc2c(O)cccc2O)c1[N+](=O)[O-] 1559288142 QQTJGOORDNOPMJ-UHFFFAOYSA-N 278.268 1.660 10 50 CDCA CC12CN3CC(C)(CN(C1)C3c1ccccc1O)C2=O 19312752 SGFFLFVMSJCBFH-UHFFFAOYSA-N 272.348 1.617 10 50 CDCA biogenic CCn1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C 2828903 VDIAGDLXLDUAKG-UHFFFAOYSA-N 289.335 1.559 10 50 CDCA CN(C)C(=O)c1cncc(-c2ccnc3c2ccn3C)n1 72422924 UPMSLYNKTKMVKA-UHFFFAOYSA-N 281.319 1.732 10 50 CDCA CC1=NN(c2nc3ccccc3o2)C(=O)/C1=C\N(C)C 32496247 XBOPAJDAISSZHZ-NTMALXAHSA-N 270.292 1.996 10 50 CDCA NC(=O)c1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 80540 SFECPFRNSUQPBG-DXBFQKDVSA-N 258.277 1.324 10 50 CDCA C[C@](O)(CNC(=O)c1ccc(/N=N/C(N)=O)cc1)C1CC1 1875391457 CICANOBWMUMZCB-YWMAMYRUSA-N 290.323 1.740 10 50 CDCA COc1ccc(CN2CCn3ncnc3C2)c(O)c1OC 893660740 ITCPXSQBYFZNAS-UHFFFAOYSA-N 290.323 1.017 10 50 CDCA CCCCN(/N=N/c1nonc1OC)c1nonc1OC 100543727 KDAGDSWPJPHLFX-LFIBNONCSA-N 297.275 1.775 10 50 CDCA O=C1N=C(O)/C(=C\c2ccc3c(c2)OCO3)C(=O)N1 9066469 NSJGTQPGBBWIIQ-UHFFFAOYSA-N 260.205 1.005 10 50 CDCA biogenic,in-vitro O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S 4136086 MJXXLOVNUUHQQM-SECBINFHSA-N 297.357 1.248 10 50 CDCA NN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)SC1=S 1160145 WDKHBFDOMVMJKZ-FPLPWBNLSA-N 295.320 1.223 10 50 CDCA O=C(Cc1ccc(O)c(O)c1)N1CCO[C@@H]2CCC[C@@H]21 1167278088 HNGWIVDNTGLYDX-SMDDNHRTSA-N 277.320 1.420 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C)cc1 13601123 UOGDHAMZOALBFY-WQLSENKSSA-N 257.289 1.955 10 50 CDCA CC(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1 6645476 FCKWWRKXPMOIMP-UHFFFAOYSA-N 261.369 1.964 10 50 CDCA CC[C@@H](NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 124996 FHFZRUJJGYWJPJ-LLVKDONJSA-N 291.303 1.760 10 50 CDCA NN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S 1737724 JMUTZKOADIIZOX-VMPITWQZSA-N 281.318 1.670 10 50 CDCA CN1C(=O)[C@]2(c3ccccc31)[C@H](C(=O)C=[N+]=[N-])C2(C)C 585262466 VPZZDVZEUSNJQO-DOMZBBRYSA-N 269.304 1.427 10 50 CDCA COc1ccccc1C(=O)NN1C(=O)CSC1=S 1232287 NJDFDGWZZJTFKT-UHFFFAOYSA-N 282.346 1.200 10 50 CDCA COc1ccc(N2CN=C3SCC(=O)N3C2)cc1 1250237 LCTOKHKDXBABBU-UHFFFAOYSA-N 263.322 1.362 10 50 CDCA COc1cc2c(cc1/C=C1\SC(=S)NC1=O)OCO2 12419674 BSMZIHGEWYFPBM-KMKOMSMNSA-N 295.341 1.913 10 50 CDCA CO/N=[N+](\[O-])N(C)S(=O)(=O)c1ccc(C)cc1 1857525459 LSXHLLFETZLGRB-BENRWUELSA-N 259.287 1.054 10 50 CDCA O=c1c2ccc(O)c(O)c2oc2c(O)c(O)ccc12 14764602 MUWSBAZQOGXKJK-UHFFFAOYSA-N 260.201 1.769 10 50 CDCA CCOC(=O)c1sc(C(=O)OCC)c(O)c1O 404092 YOKOBAHUBJPMGP-UHFFFAOYSA-N 260.267 1.513 10 50 CDCA O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 3861633 BBNQQADTFFCFGB-UHFFFAOYSA-N 256.213 1.579 10 50 CDCA biogenic,in-vivo NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S 2873967 PTWGXZPFFISESC-YWEYNIOJSA-N 268.319 1.173 10 50 CDCA CCOc1cccc(CN2CCCN(C)CC2)c1O 22586748 WGCXUAGQXSVNKC-UHFFFAOYSA-N 264.369 1.928 10 50 CDCA CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 2882482 BSCKIUFNLGBVIB-UHFFFAOYSA-N 288.303 1.519 10 50 CDCA c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1OC[C@@H]1CO1 2557002 AHIPJALLQVEEQF-RBSFLKMASA-N 277.320 1.068 10 50 CDCA O=C1c2ccc(O)cc2C(=O)c2c1ccc(O)c2O 3870461 WNHUAWNEKMITEW-UHFFFAOYSA-N 256.213 1.579 10 50 CDCA in-vitro CN(C)c1ccc(/C=C/CN2CCC(C(N)=O)CC2)cc1 4980875 SROGVSHQYKJXJU-ONEGZZNKSA-N 287.407 1.963 10 50 CDCA C[C@@H](NS(C)(=O)=O)c1ccc(N2CCOCC2)cc1 49176440 SAXKSHPSSKPLDD-LLVKDONJSA-N 284.381 1.133 10 50 CDCA COc1cc([N+](=O)[O-])cc(CN2CCC[C@@H](O)C2)c1O 4985857 SZTSSYSRPNZFKZ-LLVKDONJSA-N 282.296 1.266 10 50 CDCA O=C1NN=CC1=CNc1ccc(OC(F)(F)F)cc1 2041706313 VJROJWGXEAKZAH-UHFFFAOYSA-N 271.198 1.997 10 50 CDCA O=C1NC(=S)S/C1=C/c1ccc(O)cc1O 3130448 GZGFGVYXIOPNPH-FPYGCLRLSA-N 253.304 1.587 10 50 CDCA COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O 5648704 WQOILTGKQWQNPZ-UHFFFAOYSA-N 289.291 1.041 10 50 CDCA COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2990201 UUDHIMNNYIEZJE-UHFFFAOYSA-N 274.276 1.129 10 50 CDCA CCN(CC)c1ccc(CN2CCN(C=O)CC2)cc1 19632763 VGDXKFFNGRUZBY-UHFFFAOYSA-N 275.396 1.807 10 50 CDCA CO/N=[N+](\[O-])[C@H](Cc1ccccc1F)/[N+]([O-])=N\OC 245238574 UQPGDHMPKMVQPF-XOUSXDNGSA-N 272.236 1.742 10 50 CDCA C[C@H](CN(C)Cc1cc(F)ccc1O)N1CCOCC1 67559816 NYVJDWGFCJGYKH-GFCCVEGCSA-N 282.359 1.684 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(O)c1 312431 LKDPFAHZBJHTHO-XFFZJAGNSA-N 259.261 1.352 10 50 CDCA Cc1nc([C@@H](C)NCc2ccc3c(c2)CCO3)n[nH]1 392421966 QMSZTFOXQKMEQN-SECBINFHSA-N 258.325 1.899 10 50 CDCA O=[N+]([O-])c1ccc(O)c(CN2CCC[C@H](CO)C2)c1 4988804 MKXWIJUULJRYRR-JTQLQIEISA-N 266.297 1.505 10 50 CDCA CN1C=CC=C/C1=C1\SC(=S)N(CC(=O)O)C1=O 100269059 MNHCTPWWQMKVGR-VQHVLOKHSA-N 282.346 1.158 10 50 CDCA O=[N+]([O-])c1cnc(Sc2cccc[n+]2[O-])s1 71771693 XPCQDHYZGISZSM-UHFFFAOYSA-N 255.280 1.836 10 50 CDCA CN(C)c1ccc(/C=C/CN2CCN(CCO)CC2)cc1 19634614 BLNJDOKGLUEBKJ-ONEGZZNKSA-N 289.423 1.376 10 50 CDCA Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O 14760875 JCZGUFVZKUDRMM-UHFFFAOYSA-N 286.239 1.593 10 50 CDCA biogenic,in-vitro COC(=O)Cc1c(C)c2ccc(O)c(O)c2oc1=O 1237950 IOAKZWFGCIGQCT-UHFFFAOYSA-N 264.233 1.228 10 50 CDCA biogenic O=C1NC(=S)N=C(O)C1=Cc1cc2ccccc2[nH]1 1225660 JZALJKMCUUXBKR-UHFFFAOYSA-N 271.301 1.923 10 50 CDCA COCC(C)(C)C(=O)NCc1cccc(O)c1O 952994617 RMLBHSJGDPECOG-UHFFFAOYSA-N 253.298 1.387 10 50 CDCA CC1=NNC(=O)/C1=C(/C)C/C(C)=C1\C(=O)NN=C1C 303833 QBABLFBLQXDWGX-SQXCDDPUSA-N 260.297 1.021 10 50 CDCA COc1ccc([C@@H]2NC(=O)CN2CC(C)C)c(O)c1OC 899370798 AYTOWRFOJVTXDI-OAHLLOKOSA-N 294.351 1.496 10 50 CDCA COc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1 100247302 VJUROJBWDHBLOX-UHFFFAOYSA-N 277.276 1.827 10 50 CDCA O=C1N=C(N2CCC[C@@H]2C(=O)O)S/C1=C\c1ccco1 1399508 HAUMQCSUBABHPJ-SBMLRHLQSA-N 292.316 1.799 10 50 CDCA CCOc1cccc(CN2CC[C@@H](O)C[C@H]2C(=O)O)c1O 1616102890 HUZGFZOQISOVLU-NEPJUHHUSA-N 295.335 1.201 10 50 CDCA COC(=O)CN1C(=O)/C(=C\c2ccncc2)SC1=S 5810492 GRWROBCDGBHOPI-RMKNXTFCSA-N 294.357 1.456 10 50 CDCA Cn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)CCO2 275563189 NYSKWAWGMZBFOK-HOCLYGCPSA-N 299.374 1.975 10 50 CDCA NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 3085979 MQHZKQVBPBHWBZ-UHFFFAOYSA-N 253.257 1.851 10 50 CDCA CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 119001 AKJKGSPZKUCMLG-UHFFFAOYSA-N 275.304 1.972 10 50 CDCA biogenic Cc1ccsc1/C=C1/C(=O)NC(=S)N=C1O 17042647 YGMQQXPNEWVUFV-UHFFFAOYSA-N 252.320 1.811 10 50 CDCA Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1C 2966417 NFPZFSYRKXMCSH-UHFFFAOYSA-N 275.308 1.076 10 50 CDCA OCCN1CCN(Cc2c(O)ccc3ccccc23)CC1 23281291 QHQDFNUALRUAKD-UHFFFAOYSA-N 286.375 1.655 10 50 CDCA CC(C)([N+](=O)[O-])/[N+](O)=N/S(=O)(=O)c1ccccc1 225406423 OEEFGKIZPXSNNB-UHFFFAOYSA-N 274.278 1.242 10 50 CDCA CN(C)c1ccc(CNC(=O)[C@@H]2CCNC(=O)C2)cc1F 151325881 SWYBMOJVQIBISS-LLVKDONJSA-N 293.342 1.034 10 50 CDCA CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)C(=O)C1 113061438 SGFVHSXGHNHATC-UHFFFAOYSA-N 291.351 1.853 10 50 CDCA C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccncc2)SC1=S 5214214 FVENLSZXBOTKBB-TUOMEMKJSA-N 294.357 1.756 10 50 CDCA COc1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1OC 18068745 RHNGPWBWGMSBFJ-UHFFFAOYSA-N 292.316 1.458 10 50 CDCA O=C(O)c1cc(NS(=O)(=O)c2cccs2)ccc1O 207340 AVIOICZIPMVMFG-UHFFFAOYSA-N 299.329 1.953 10 50 CDCA CN1C(=O)NC(=O)/C(=C\c2cc3ccccc3[nH]2)C1=O 1225663 PCLSLBKXXQGUKD-JXMROGBWSA-N 269.260 1.260 10 50 CDCA COCC[C@@H]1CN(Cc2cccc(OC)c2O)CCO1 65393634 ZPUYPLACPMBUHY-CYBMUJFWSA-N 281.352 1.638 10 50 CDCA Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(C)C1=O 13126383 CFVYTJNEFPUREG-YRNVUSSQSA-N 283.287 1.568 10 50 CDCA O=c1oc(/C=C/c2ccc(O)c(O)c2)cc(O)c1O 1857781328 KBZZJHPTCGVLDQ-HNQUOIGGSA-N 262.217 1.633 10 50 CDCA Cc1ccc(C)n1-c1ccc(S(N)(=O)=O)cc1 147869 STHWURXTZRCILS-UHFFFAOYSA-N 250.323 1.742 10 50 CDCA O=C1c2ccccc2C(=O)C1(CO)c1ccccc1 1853 DHGLVPJIAJCZNX-UHFFFAOYSA-N 252.269 1.996 10 50 CDCA [N-]=[N+]=NCC(=O)Nc1ccc(Cn2cncn2)cc1 100094059 IJTCIBMHJLVDBT-UHFFFAOYSA-N 257.257 1.575 10 50 CDCA CCOc1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1 9087835 NPSBKPIWIVUDJS-UHFFFAOYSA-N 276.317 1.840 10 50 CDCA Cc1c(C)c([C@](C)(O)C(C)(C)N)c(C)c(O)c1O 86032719 NLQJXBSKJFKLEG-AWEZNQCLSA-N 253.342 1.968 10 50 CDCA O=C(O)c1ccc(N2C(=O)CSC2=S)cc1 3864596 GYORTKHHBDTZHY-UHFFFAOYSA-N 253.304 1.750 10 50 CDCA COCCNC(=O)C1CCN(Cc2ccccc2O)CC1 15856003 AGNZRWSMQMFMQT-UHFFFAOYSA-N 292.379 1.367 10 50 CDCA O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc(F)cc21 1031853 BBAAXEBKKSKXHK-FPLPWBNLSA-N 280.305 1.637 10 50 CDCA Oc1ccc(-c2nnn(Cc3ccccc3)n2)cc1O 20120415 OWFXQLMFKARFSP-UHFFFAOYSA-N 268.276 1.800 10 50 CDCA Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 8716875 NQQBNZBOOHHVQP-UHFFFAOYSA-N 261.313 1.636 10 50 CDCA in-vitro NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 1737730 CVCXAQTYHMLKTF-VMPITWQZSA-N 281.318 1.670 10 50 CDCA CN1C(=O)/C(=C/c2cccn2C(C)(C)C)C(=O)NC1=S 100314408 CMSOBFGODZYESE-CSKARUKUSA-N 291.376 1.500 10 50 CDCA Nc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1 3877709 PUHDSOZVRXUARQ-UHFFFAOYSA-N 263.322 1.652 10 50 CDCA CCOc1cccc(CN2CCN(C)CC2)c1O 22586649 CMIXWPFSCOLTHQ-UHFFFAOYSA-N 250.342 1.538 10 50 CDCA [N-]=[N+]=NCCNS(=O)(=O)c1cc(C(=O)O)ccc1F 1616039391 LZBKMYAAKBZRIL-UHFFFAOYSA-N 288.260 1.113 10 50 CDCA [N-]=[N+]=NC[C@@H]1CN(C(=O)c2cccc(C(=O)O)c2)CCO1 1616039542 QOQNGEPMPQLFQW-LLVKDONJSA-N 290.279 1.536 10 50 CDCA CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C 312911 NPYZARSEJHVMRF-FLIBITNWSA-N 261.277 1.972 10 50 CDCA OC[C@@H]1C[C@@H](O)CN1Cc1ccc(N2CCCCC2)cc1 370398075 GLDHMZCQMFULHC-DLBZAZTESA-N 290.407 1.604 10 50 CDCA Cc1cccc(CN2CCN3CCN(C)C[C@@H]3C2)c1O 65386735 VFVQCKZBBDQOEA-OAHLLOKOSA-N 275.396 1.132 10 50 CDCA O=C1NC(=S)NC(=O)C1=CNc1cccc2ccccc12 5596035 TZOYROHHOSAJAM-UHFFFAOYSA-N 297.339 1.667 10 50 CDCA COc1ccc(N(C)CN2C(=O)CSC2=O)cc1 1027511 KJWVLZAACYQHHD-UHFFFAOYSA-N 266.322 1.784 10 50 CDCA CC(C)([N+](=O)[O-])/[N+]([O-])=N/S(=O)(=O)c1ccccc1 102395493 HAFTZEFXVZNPCD-KHPPLWFESA-N 273.270 1.351 10 50 CDCA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 5247329 NRFQSNVXGLRAES-GFCCVEGCSA-N 292.291 1.289 10 50 CDCA CCc1cccc(CC)c1NC=C1C(=O)NC(=O)NC1=O 5576454 QTXSESALANLOQL-UHFFFAOYSA-N 287.319 1.473 10 50 CDCA CCN1C(=O)C(=Cc2cccn2C)C(=O)N(CC)C1=S 555696 YZBGJWRRYDCCGF-UHFFFAOYSA-N 291.376 1.404 10 50 CDCA O=C1N=C(N2CCOCC2)SC1=C1CCCC1 82811 HGHFCKIPONMGKZ-UHFFFAOYSA-N 252.339 1.776 10 50 CDCA CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S 1083172 KFYKNLMDHKABIQ-UITAMQMPSA-N 267.331 1.929 10 50 CDCA O=C1NC(=S)NC(=O)C1=CNc1ccc(F)c(Cl)c1 6493873 MZVCAOZCKUAOBJ-UHFFFAOYSA-N 299.714 1.306 10 50 CDCA c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1OC[C@H]1CO1 100651262 AHIPJALLQVEEQF-KFWWJZLASA-N 277.320 1.068 10 50 CDCA Cc1cc(Cl)ccc1NC=C1C(=O)NC(=S)NC1=O 5445904 JDSGTEGRYHKIAB-UHFFFAOYSA-N 295.751 1.475 10 50 CDCA CCN1C(=O)/C(=C\Nc2ccc(F)cc2)C(=O)NC1=S 6493573 SMQDGVWVCUMORC-YFHOEESVSA-N 293.323 1.385 10 50 CDCA [N-]=[N+]=NCCOCCOCCOCCOCCN=[N+]=[N-] 15783554 QTEOEACEOUNLRG-UHFFFAOYSA-N 288.308 1.673 10 50 CDCA in-vitro CCn1nnnc1NCc1ccc(N2CCCC2)cc1 360482 MZLMUWWBEKIWRY-UHFFFAOYSA-N 272.356 1.905 10 50 CDCA C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(O)c(O)c1 1775998397 BMCJISFKMYBFIF-MRVPVSSYSA-N 280.324 1.587 10 50 CDCA COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N=C2O)c1 9045477 SLPIQTNGPKJIMC-UHFFFAOYSA-N 276.248 1.294 10 50 CDCA CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)NC1=S 94089 AMXWUPHIIXOLAO-FLIBITNWSA-N 261.350 1.440 10 50 CDCA COC(=O)c1ccc2c(c1)C(=O)c1nsnc1C2=O 34149084 RVNYPDYTDXAZSR-UHFFFAOYSA-N 274.257 1.100 10 50 CDCA Cc1ccc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)nc1 105726 WWFGHMZQCXLPAE-NTUHNPAUSA-N 296.330 1.978 10 50 CDCA O=C1CN(Cc2ccccc2O)C(=O)N1c1ccncc1 1346186785 XUFWXOXRSPZEIB-UHFFFAOYSA-N 283.287 1.756 10 50 CDCA Cc1nc(/N=N/[C@@H]2C(=O)Oc3ccccc3C2=O)n[nH]1 1848442614 CCOJPQFZALYOBQ-WFWNYTCHSA-N 271.236 1.367 10 50 CDCA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccncc2)SC1=S 5214213 FVENLSZXBOTKBB-QCCBYXMRSA-N 294.357 1.756 10 50 CDCA CN1CCN(Cc2cc(-c3ncccn3)ccc2O)CC1 19771054 FOMBIOZBYVJKRE-UHFFFAOYSA-N 284.363 1.597 10 50 CDCA O=C1c2ccccc2C(=O)c2c1cccc2N1CCNCC1 4244932 YOYNYOUTTSGHLA-UHFFFAOYSA-N 292.338 1.872 10 50 CDCA CCN1C(=O)/C(=C\c2ccc(C(=O)O)n2C)SC1=S 585136088 PKPLDVOFMZBNOV-RMKNXTFCSA-N 296.373 1.944 10 50 CDCA Cc1ccc(NC(=O)C(=O)[C@H]2SC(=S)NC2=O)cc1 100721214 KPRGJIODSXFODZ-SECBINFHSA-N 294.357 1.019 10 50 CDCA O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccccc1 450462 YRCWSVWJDHISHR-UHFFFAOYSA-N 297.339 1.392 10 50 CDCA COc1ccc(N2CCN(CCCC(=O)O)CC2)cc1F 151359654 JGJXQCJVAIJXHA-UHFFFAOYSA-N 296.342 1.821 10 50 CDCA O=C(NCc1cccc(O)c1O)[C@@H]1CCCS1 952991649 CPGHKJYPXWWPQQ-JTQLQIEISA-N 253.323 1.610 10 50 CDCA Cc1sc(O)nc1C(=O)NCc1c(O)cc(O)cc1O 1875344997 RIHQNCXNTWVUHC-UHFFFAOYSA-N 296.304 1.204 10 50 CDCA Nc1ccc2c(ccn2CC(=O)NCC2(C(=O)O)CC2)c1 2325780208 PGPMACQSDXEBKG-UHFFFAOYSA-N 287.319 1.205 10 50 CDCA Cn1cccc1/C=C1\C(=O)NC(=O)N(C(C)(C)C)C1=O 440853 OEFQQVZNXMOVGB-CSKARUKUSA-N 275.308 1.285 10 50 CDCA Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O 3873989 MMKNBFSDCOALQO-UHFFFAOYSA-N 267.240 1.742 10 50 CDCA biogenic O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1O 83822 PYMZXMIPXYOMGP-FMIVXFBMSA-N 290.344 1.695 10 50 CDCA O=C1N=C(N2CCOCC2)S/C1=C\c1cccnc1 126704 ODQGNRSRDOPGIO-FLIBITNWSA-N 275.333 1.384 10 50 CDCA CCN/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 19595423 OWSDTQMAHBGMIP-YFHOEESVSA-N 293.710 1.416 10 50 CDCA CC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C 136670797 MDEREIJXLWDTJX-PKCZLINISA-N 258.281 1.699 10 50 CDCA CC(C)(C)OC(=O)NOCCOCCOCCN=[N+]=[N-] 197544688 LBQVKQFGGWKBAN-UHFFFAOYSA-N 290.320 1.786 10 50 CDCA COC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(C)=O 169620376 UPCHVBCDMGWCKW-LCYFTJDESA-N 262.309 1.403 10 50 CDCA COC(=O)/C=C1\SC(Nc2ccc(OC)cc2)=NC1=O 8995856 ADCGDNGUQVCVFN-YFHOEESVSA-N 292.316 1.793 10 50 CDCA CCN1CCN(Cc2cccc(OC)c2O)CC1 19634957 JARBIUJZSWGVPS-UHFFFAOYSA-N 250.342 1.538 10 50 CDCA C[C@H](O)CNCc1cc(-c2cnccn2)ccc1O 821336585 FKADTHQDKPDNGT-JTQLQIEISA-N 259.309 1.320 10 50 CDCA CC(C)C(=O)N1CCCN(Cc2cc(O)ccc2O)CC1 1615586145 QQCWYPDEVBYRLO-UHFFFAOYSA-N 292.379 1.788 10 50 CDCA C[C@@H]1CCN[C@H](C)[C@H]1NC(=O)c1cc(O)cs1 585136479 HXLVZTJKXZMHIT-XLDPMVHQSA-N 254.355 1.570 10 50 CDCA Oc1ccccc1CNCCNCc1ccccc1O 19367006 MLFXJCXPSODAIS-UHFFFAOYSA-N 272.348 1.977 10 50 CDCA Cc1cnc(N)nc1NCCSCc1nc[nH]c1C 91966235 SBLBGDRLCJIJPV-UHFFFAOYSA-N 278.385 1.744 10 50 CDCA Nc1ccc(CCN[C@H]2CNCC3(CCOCC3)C2)cc1 1616031673 PSNLPVFTBVVEKI-MRXNPFEDSA-N 289.423 1.560 10 50 CDCA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1O 5795887 XVQLAIHJGSGKQJ-GFCCVEGCSA-N 276.292 1.583 10 50 CDCA C[C@H](C(=O)O)N1C(=O)/C(=C\c2cccnc2)SC1=S 5587156 KDYSKVJPLKZMGI-AJQDLKILSA-N 294.357 1.756 10 50 CDCA C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccccn2)SC1=S 978030 LHHWSRJMFMDZEY-AXDULGOBSA-N 294.357 1.756 10 50 CDCA Nc1c(C(=O)O)cc(O)c2c1C(=O)c1ccccc1C2=O 4007416 MQFPVUCMBCTZAD-UHFFFAOYSA-N 283.239 1.448 10 50 CDCA Nc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1 167826 LQXUAYGZHHVIIL-UHFFFAOYSA-N 269.304 1.637 10 50 CDCA CN1C(=O)C(=Cc2cccs2)C(=O)N(C)C1=S 86679 PRUHFDRJHVCLES-UHFFFAOYSA-N 266.347 1.347 10 50 CDCA COC(=O)N=[N+]=CC1=CN([O])c2ccccc2N1O 328577240 DNUTTYDYARIQBQ-UHFFFAOYSA-N 262.225 1.387 10 50 CDCA in-vitro [N-]=[N+]=NC[C@H]1CCCN1CC(=O)N1CCC(C(=O)O)CC1 1615002137 LWZOGYHJPTVFKP-LLVKDONJSA-N 295.343 1.084 10 50 CDCA OCc1ccnc(NCCc2ccc(O)c(O)c2)n1 811811167 OMCIIEIMSVWXOF-UHFFFAOYSA-N 261.281 1.035 10 50 CDCA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 58753 JKXZZCNQWHPQPE-CYBMUJFWSA-N 289.335 1.554 10 50 CDCA CN1C(=O)NC(=O)/C(=C/c2cccc3ccccc23)C1=O 4471415 QMLNSSHZZBVCCX-LCYFTJDESA-N 280.283 1.931 10 50 CDCA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1O 5716715 LQZKASAOOKCZKL-LBPRGKRZSA-N 292.360 1.748 10 50 CDCA CC(C)([N+](=O)[O-])/[N+]([O-])=N\S(=O)(=O)c1ccccc1 19321226 HAFTZEFXVZNPCD-ZHACJKMWSA-N 273.270 1.351 10 50 CDCA C[C@@H]1CCCN(c2ccc(CNS(C)(=O)=O)cc2)C1 71385078 LOIUUUURYPONNJ-GFCCVEGCSA-N 282.409 1.972 10 50 CDCA C[C@H]1CCCN(c2ccc(CNC(=O)c3cn[nH]n3)cc2)C1 72163965 MBVXEHCNPIZORJ-LBPRGKRZSA-N 299.378 1.971 10 50 CDCA O=C(NN1C(=O)CSC1=S)c1ccccc1Cl 1083230 ASQCDMREWAPGIY-UHFFFAOYSA-N 286.765 1.845 10 50 CDCA O=C(NCc1cccc(O)c1O)[C@H]1CCCS1 952991651 CPGHKJYPXWWPQQ-SNVBAGLBSA-N 253.323 1.610 10 50 CDCA O=C(O)CCN1C(=O)/C(=C\c2ccco2)SC1=S 966830 NUHNQEYXVARRNE-SOFGYWHQSA-N 283.330 1.956 10 50 CDCA CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O 440855 YFGSSZYMWWFEDD-VQHVLOKHSA-N 261.281 1.275 10 50 CDCA CCN1C(=O)/C(=C/c2cccs2)C(=O)NC1=S 464890 JSGKBJUGJNNJTQ-SOFGYWHQSA-N 266.347 1.395 10 50 CDCA CC1C(=O)N2[C@H]3C=C[C@@H](N2C1=O)[C@]12C=C[C@@]31CC=CC2 247986898 ZUQFEDJMKOQRPE-MAQXHSOZSA-N 268.316 1.422 10 50 CDCA O=C(CCc1cn[nH]c1)NCc1ccc(O)cc1O 952868673 RJDUSOUWWLDBCM-UHFFFAOYSA-N 261.281 1.070 10 50 CDCA CNC(=S)N1CCN(c2ccc(OC)cc2)CC1 414883 LFUQKXRXQTVWRR-UHFFFAOYSA-N 265.382 1.322 10 50 CDCA C[C@]1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O 1999509 WIXFIQKTHUVFDI-NSHDSACASA-N 254.263 1.102 10 50 CDCA in-man CCN(CC)CCCOC(=O)c1ccc(O)c(O)c1 2466345 NPJWURAXCZTTOT-UHFFFAOYSA-N 267.325 1.987 10 50 CDCA O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21 3874832 VBHKTXLEJZIDJF-UHFFFAOYSA-N 272.212 1.284 10 50 CDCA biogenic,in-vivo CCN(CC)c1ccc(CNCCN2CCOCC2)cc1 19370682 DOUDYRMWJWCBBW-UHFFFAOYSA-N 291.439 1.955 10 50 CDCA CCCCN/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 19595396 MTCCEJJHWGMAKN-BENRWUELSA-N 287.319 1.543 10 50 CDCA CC(=O)n1cc(/C=C2/C(=O)NC(=O)N=C2O)c2ccccc21 2816230 AFWXGUGBULJJBI-UHFFFAOYSA-N 297.270 1.891 10 50 CDCA [N-]=[N+]=NCCC(=O)N[C@H](CC(F)(F)F)C(=O)O 1535646074 SBYBTYPTZKRUBP-SCSAIBSYSA-N 254.168 1.209 10 50 CDCA Nc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1 408369 YYBMXDGZUZJGJQ-UHFFFAOYSA-N 267.288 1.934 10 50 CDCA CC1=NN(c2ccccc2)C(=O)/C1=C\NC(N)=S 100033278 ZMKCWZXPSQTQHC-YFHOEESVSA-N 260.322 1.126 10 50 CDCA COC1(OC)CC(NCc2cc(F)ccc2O)C1 1615585879 NLRVIKDDKXKXJU-UHFFFAOYSA-N 255.289 1.772 10 50 CDCA O=C1NN=C(C(F)(F)F)C1=CNCc1cccnc1 1857777768 KGYFHCTYEJMRAT-UHFFFAOYSA-N 270.214 1.103 10 50 CDCA COc1ccccc1C=C1C(=O)N(C)C(=S)N(C)C1=O 296070 YAFKDGYJASXXSD-UHFFFAOYSA-N 290.344 1.294 10 50 CDCA COC(=O)[C@H](CCN1C(=O)c2ccccc2C1=O)N=[N+]=[N-] 59114991 LKDVLJWEIONBHE-JTQLQIEISA-N 288.263 1.525 10 50 CDCA C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccco2)SC1=S 5123802 CMGDXCYXXKGCGM-URNIURQGSA-N 283.330 1.954 10 50 CDCA Cc1c(C)[n+]([O-])c(-c2ccc(N(C)C)cc2)n1CC(=O)O 1547201119 WTLBEPCAMUHTMS-UHFFFAOYSA-N 289.335 1.556 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)cc1O 16667602 GTJHGVHCUABGAA-JYRVWZFOSA-N 296.282 1.559 10 50 CDCA Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C2=O 3879125 SJHHHHHQWQOCDQ-UHFFFAOYSA-N 270.244 1.038 10 50 CDCA in-vitro COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 3003496 ISXNHLVNGVXSSC-UHFFFAOYSA-N 288.303 1.437 10 50 CDCA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1O 5716701 LQZKASAOOKCZKL-GFCCVEGCSA-N 292.360 1.748 10 50 CDCA CN1C(=O)C(=Cc2ccc(Cl)cc2)C(=O)N(C)C1=O 3206198 DQSSTFPOIIERBK-UHFFFAOYSA-N 278.695 1.774 10 50 CDCA CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O 2575531 NDMVQEZKACRLDP-NSHDSACASA-N 280.324 1.789 10 50 CDCA COc1ccc2c(c1)c(=O)oc1cc(OCC(N)=O)ccc12 88661 ARRZNKXVABNJNN-UHFFFAOYSA-N 299.282 1.819 10 50 CDCA Cc1cnccc1CNC(=O)c1cccc(O)c1O 189337980 RPUWVBSHJIYMKR-UHFFFAOYSA-N 258.277 1.731 10 50 CDCA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc[nH]1 450057 KDNPLTMMKJHXJA-UKTHLTGXSA-N 295.298 1.677 10 50 CDCA CC(=O)N1CCC2(CC1)CC(=O)c1ccc(O)c(O)c1O2 8764876 WLESNYPRLIPKCB-UHFFFAOYSA-N 291.303 1.444 10 50 CDCA biogenic CCN1C(=O)C(=Cc2ccc(O)cc2)C(=O)NC1=S 1857666675 OKESCTFGBZBTPR-UHFFFAOYSA-N 276.317 1.039 10 50 CDCA Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O 3873983 QUXBARPXUAPKDG-UHFFFAOYSA-N 255.229 1.455 10 50 CDCA CN1C(=O)NC(=O)/C(=C\Nc2ccc(Cl)cc2)C1=O 5648680 QSBWTHDIHGNNJX-RMKNXTFCSA-N 279.683 1.344 10 50 CDCA CN1CCO[C@H]2CN(Cc3cc4c(cc3O)CCC4)C[C@H]21 230226780 YRYGUUHDNRCLRL-WBVHZDCISA-N 288.391 1.396 10 50 CDCA CCN(CC)c1ccc(C(NC(C)=O)NC(C)=O)cc1 442128 VBLWJHDXDLUKAF-UHFFFAOYSA-N 277.368 1.804 10 50 CDCA CCOc1cccc(CN2CCC[C@@H](CO)C2)c1O 23282095 FLWKFPAPRRYOIX-GFCCVEGCSA-N 265.353 1.995 10 50 CDCA CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)O 34382977 JZEOWBJXFSZTJU-BQBZGAKWSA-N 256.262 1.759 10 50 CDCA in-vitro Cc1cc(=O)oc2c(CN[C@H](C)C(=O)O)c(O)ccc12 289796 PHJZJPUBGIRGCQ-MRVPVSSYSA-N 277.276 1.370 10 50 CDCA biogenic CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCC(F)(F)F)C(=O)C2=O 2137442 JIGQWECNHDRQHO-NEPJUHHUSA-N 291.269 1.629 10 50 CDCA biogenic COc1cc([N+](=O)[O-])cc(CN2CCN(C)CC2)c1O 19608797 KBNBUMWBHVAHCL-UHFFFAOYSA-N 281.312 1.056 10 50 CDCA O=C(O)c1cccc(N2C(=O)CSC2=S)c1 2573540 QBQQLAKCTHTRAQ-UHFFFAOYSA-N 253.304 1.750 10 50 CDCA C=CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 1120458870 CLJZCDHSVYPMPS-CYBMUJFWSA-N 287.363 1.191 10 50 CDCA Cn1ccnc1SCC(=O)c1ccc(O)c(O)c1 191655 PKFNSXALROMBRG-UHFFFAOYSA-N 264.306 1.806 10 50 CDCA Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(O)cc1 13800852 MRUQKFUETQQGDX-ZSOIEALJSA-N 297.314 1.980 10 50 CDCA Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12 19204364 FTVHWJZIFKOGPZ-UHFFFAOYSA-N 275.304 1.639 10 50 CDCA biogenic O=C1NC(=O)[C@@](c2ccccc2)(c2ccccc2O)N1 6116539 YWVMOOVYOCAYQZ-OAHLLOKOSA-N 268.272 1.475 10 50 CDCA CC(C)COc1ccccc1C=C1C(=O)NC(=O)NC1=O 3000179 QPDBWRUGJDHOSZ-UHFFFAOYSA-N 288.303 1.471 10 50 CDCA O=C1c2ccccc2C(=O)[C@@H]2[C@@H]1N=C1C=CC=CN12 101094215 WKRCIVKTQXZQHI-STQMWFEESA-N 250.257 1.600 10 50 CDCA Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@@H]21 1648165 UWHUTZOCTZJUKC-HZPDHXFCSA-N 286.283 1.615 10 50 CDCA in-vitro O=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12 68421 QPTGWITYTSXRJB-UHFFFAOYSA-N 282.324 1.754 10 50 CDCA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1O 395979 FYXFESFZAXIGQY-NSHDSACASA-N 292.291 1.202 10 50 CDCA biogenic O=C(NCc1c(O)cccc1F)N[C@@H]1CC12CCOCC2 1343511691 YXKYHKZKFLTXFU-CYBMUJFWSA-N 294.326 1.900 10 50 CDCA CCn1nncc1CN[C@H](C)c1cc(OC)ccc1O 845973116 XRFFOCWOQVBRDP-SNVBAGLBSA-N 276.340 1.863 10 50 CDCA CN1CCCC[C@H]1CCC(=O)NCc1ccc(O)cc1O 95367407 VGNJPIHKOGSGNC-ZDUSSCGKSA-N 292.379 1.979 10 50 CDCA O=C(C[C@H]1CCCCNC1=O)NCc1ccccc1O 253410561 XLUOQJLSPCBGAJ-LLVKDONJSA-N 276.336 1.315 10 50 CDCA O=C(c1cccc(O)c1O)N1CCO[C@@H](C(F)(F)F)C1 71759040 HHJRRWCSZBMQQK-SECBINFHSA-N 291.225 1.501 10 50 CDCA O=C(O)CN1C(=O)/C(=C/c2ccccc2)SC1=S 966835 CMANXDDFFAZWJR-TWGQIWQCSA-N 279.342 1.972 10 50 CDCA O=C(O)[C@H]1C[C@@H](O)CCN1Cc1cc(Cl)ccc1O 65384106 GFQDQIKEOSJQOQ-WDEREUQCSA-N 285.727 1.456 10 50 CDCA CCOc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 446963 FUTYCASDVWNQQT-FLIBITNWSA-N 274.276 1.177 10 50 CDCA CN1C(=O)C(=Cc2ccc(F)cc2)C(=O)N(C)C1=O 2819840 ZIHHXKMCERNWNB-UHFFFAOYSA-N 262.240 1.260 10 50 CDCA Cc1ccc(NC(=O)C(=O)[C@@H]2SC(=S)NC2=O)cc1 100721212 KPRGJIODSXFODZ-VIFPVBQESA-N 294.357 1.019 10 50 CDCA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1O 435248 HCXKTYDBCZZTEA-LLVKDONJSA-N 278.333 1.358 10 50 CDCA COc1ccc([C@H]2NC(=O)CN2CC(C)C)c(O)c1OC 899370797 AYTOWRFOJVTXDI-HNNXBMFYSA-N 294.351 1.496 10 50 CDCA Cc1n[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1 285703 SSHKLECRASXTKR-UHFFFAOYSA-N 265.294 1.499 10 50 CDCA Cc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1 341290 HVIWLZSHGXNPPQ-UHFFFAOYSA-N 264.306 1.187 10 50 CDCA CC1(C)C[C@](C)(c2ccc(O)cc2O)NC(=S)N1 2478987 GNJKFQKMBUQSOJ-CYBMUJFWSA-N 266.366 1.959 10 50 CDCA biogenic Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12 19791716 AYKAGMRLXLGKEI-UHFFFAOYSA-N 288.347 1.554 10 50 CDCA biogenic C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccco2)SC1=S 1772261 CMGDXCYXXKGCGM-HOYUYTIUSA-N 283.330 1.954 10 50 CDCA CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)O1 346783 CISOKWVGMLHGBN-UHFFFAOYSA-N 283.261 1.876 10 50 CDCA CCN(CC)c1ccc(CNc2nnnn2C)cc1 4413482 CTSAXBZFDVQFTN-UHFFFAOYSA-N 260.345 1.668 10 50 CDCA O=C1NC(=O)[C@](c2ccccc2)(c2ccccc2O)N1 6116339 YWVMOOVYOCAYQZ-HNNXBMFYSA-N 268.272 1.475 10 50 CDCA COc1ccc(O)c(CN2CCOC[C@H](CN(C)C)C2)c1 72146960 XZSLKXPREZIDRY-CYBMUJFWSA-N 294.395 1.411 10 50 CDCA COc1ccc(CN[C@@H]2COC[C@@H]2n2ccnn2)cc1C 1775993863 NAYFIGUSQTVZQN-KGLIPLIRSA-N 288.351 1.325 10 50 CDCA Nc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1 360309 TUXYWZQZGJNBTQ-UHFFFAOYSA-N 253.261 1.652 10 50 CDCA Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 529029 ZTUZXUBGODXJRI-UHFFFAOYSA-N 271.320 1.824 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1 220619519 BMDNGIZDZJYQRX-FMIVXFBMSA-N 253.261 1.476 10 50 CDCA [N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@H]1O 244574841 CSEKEFNIXUCHND-SJHCENCUSA-N 277.280 1.367 10 50 CDCA Nc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 332374 ROGMWUVTEWPODR-UHFFFAOYSA-N 253.261 1.261 10 50 CDCA COc1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1 16956709 ZTXJEYAMFKSOIY-UHFFFAOYSA-N 262.290 1.450 10 50 CDCA Cc1cc2c(cc1CO)C(=O)c1c(O)cccc1C2=O 2332926207 QFRKQNSOQAUYLX-UHFFFAOYSA-N 268.268 1.968 10 50 CDCA CC(C)(C)c1cccc(CN2CCO[C@H](CN)C2)c1O 67447337 LBEBBUFEGDURQE-CYBMUJFWSA-N 278.396 1.849 10 50 CDCA Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 100034679 YUGIGSPFTMLIMA-UHFFFAOYSA-N 273.336 1.222 10 50 CDCA in-vitro COc1ccc(N2CCN([C@H](C)C(=O)O)CC2)cc1F 237281120 DZAGEUNWPGUZAZ-SNVBAGLBSA-N 282.315 1.429 10 50 CDCA O=C(O)CN1C(=O)/C(=C\c2ccco2)SC1=S 966820 DFCZJGAFQKNSEX-QPJJXVBHSA-N 269.303 1.565 10 50 CDCA COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O 3872206 IPDMWUNUULAXLU-UHFFFAOYSA-N 282.251 1.989 10 50 CDCA biogenic,in-vitro CN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(C)C1=O 41869 LPVZBHMLVXKEEV-RMKNXTFCSA-N 270.288 1.677 10 50 CDCA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1 192663 GUIWKJPLRVPTPU-UKTHLTGXSA-N 296.282 1.942 10 50 CDCA CN1C(=O)N=C(O)/C(=C\c2ccc3c(c2)OCO3)C1=O 9059091 YYINFXRUJFVXOC-XBXARRHUSA-N 274.232 1.347 10 50 CDCA O=[N+]([O-])c1ccc(O)c(C[n+]2cn(-c3ccccc3)cn2)c1 19799480 MOFHKUZAJZCHSF-UHFFFAOYSA-O 297.294 1.822 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc([N+](=O)[O-])c1 6782585 VKBXHTJCLINYGS-XFFZJAGNSA-N 288.259 1.555 10 50 CDCA Cc1ncnc(NC[C@H](O)c2ccc(O)c(O)c2)c1C 91586755 ABNPJEPCDVOBQK-ZDUSSCGKSA-N 275.308 1.650 10 50 CDCA Oc1ccccc1C1=NN[C@@](O)(C(F)(F)C(F)F)C1 306548 XZEGUSYQQUDOCH-JTQLQIEISA-N 278.205 1.679 10 50 CDCA O=C1NC(=O)C(=Cc2ccccc2Cl)C(=O)N1 2896001 FMAIJMYTMYNJHJ-UHFFFAOYSA-N 250.641 1.089 10 50 CDCA Cc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1[N+](=O)[O-] 2898058 BOQSEFMSDBFTRA-UHFFFAOYSA-N 275.220 1.493 10 50 CDCA O=C1NN=C(C(F)(F)F)C1=CNNc1ccccc1 2040751029 RWSJJTGLLRFFGV-UHFFFAOYSA-N 270.214 1.535 10 50 CDCA COc1ccc(N2CCN([C@H]3CCCNC3)CC2)cc1 57452363 CPYZBNBOVBIAEN-HNNXBMFYSA-N 275.396 1.569 10 50 CDCA O=C1N=C(O)/C(=C\c2coc3ccccc3c2=O)C(=O)N1 2827029 YBKLVWLMXZLCTP-UHFFFAOYSA-N 284.227 1.383 10 50 CDCA CC(C)Oc1ccccc1C=C1C(=O)NC(=O)NC1=O 2842698 SSAMPGRBROHXCB-UHFFFAOYSA-N 274.276 1.223 10 50 CDCA CN1C(=O)C(=Cc2ccc(O)c(Cl)c2)C(=O)N(C)C1=O 2964055 BHLPLKXCQQSEGO-UHFFFAOYSA-N 294.694 1.479 10 50 CDCA O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(O)cc1 12588771 YKKQRGBWSSRCED-XFXZXTDPSA-N 290.344 1.695 10 50 CDCA COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 58754 JKXZZCNQWHPQPE-ZDUSSCGKSA-N 289.335 1.554 10 50 CDCA CN(C)c1ccc(/C=C/CN2CCN(C=O)CC2)cc1 23281717 SXGSKOMNLSYOTG-ONEGZZNKSA-N 273.380 1.540 10 50 CDCA CCN(CC)CCOC(=O)c1ccc(O)c(O)c1 2826690 LLLCAAYKDZHGMM-UHFFFAOYSA-N 253.298 1.596 10 50 CDCA O=CN1CCN(Cc2cc(-c3cncnc3)ccc2O)CC1 19839771 WARIZSNNCLHCIK-UHFFFAOYSA-N 298.346 1.123 10 50 CDCA CC(=O)N1N=C(N)S[C@H]1c1ccc(N(C)C)cc1 3878862 ASZMDTWHAVEGQD-NSHDSACASA-N 264.354 1.576 10 50 CDCA O=C1NC(=S)NC(=O)C1=CNc1cccc(Cl)c1 5687342 OFKKNKIHYQUSJN-UHFFFAOYSA-N 281.724 1.167 10 50 CDCA Cc1ccc2[nH]c(=O)c(/C=C3\C(=O)NC(=O)N=C3O)cc2c1 8690010 ILJUOPDTYBNOCY-UHFFFAOYSA-N 297.270 1.426 10 50 CDCA C[C@@H]1NCC[C@@H](C)[C@@H]1NC(=O)c1cc(O)cs1 585136476 HXLVZTJKXZMHIT-FYBVGQRMSA-N 254.355 1.570 10 50 CDCA O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21 3875860 MMNWSHJJPDXKCH-UHFFFAOYSA-N 288.280 1.709 10 50 CDCA in-vitro COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccccc1OC 4152042 HUKXEGMFZIIKGY-XFXZXTDPSA-N 287.315 1.998 10 50 CDCA Cc1nc([C@H](C)NCc2ccc3c(c2)CCO3)n[nH]1 392421967 QMSZTFOXQKMEQN-VIFPVBQESA-N 258.325 1.899 10 50 CDCA O=C1NC(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)N1 8995755 KNSWIGXZRSXLHH-UHFFFAOYSA-N 299.208 1.367 10 50 CDCA Cc1cc(=O)oc2c(CN(C)CC(=O)O)c(O)ccc12 56524 MGGUJKYUDQUTSV-UHFFFAOYSA-N 277.276 1.323 10 50 CDCA biogenic COc1ccc(/C=C2\C(=O)NC(=O)N=C2O)c(OC)c1 8971722 SFYWETOCPVIEPK-UHFFFAOYSA-N 276.248 1.294 10 50 CDCA O=C(O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S 966861 UBLZDBJNBXCPKR-VQHVLOKHSA-N 294.357 1.758 10 50 CDCA CCN(CC)c1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1 65502790 MLMQIWQTTCFHHR-ZDUSSCGKSA-N 290.363 1.966 10 50 CDCA C=CC(=O)NCc1ccc(N2CCC(O)CC2)cc1 1776003498 UNDHIXFSVLLPLL-UHFFFAOYSA-N 260.337 1.450 10 50 CDCA Cc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)s1 450798 PDUMXVUZNDKNSR-UHFFFAOYSA-N 280.374 1.655 10 50 CDCA Cn1cc(-c2n[nH]cc2C(=O)N2CCCc3n[nH]cc32)cn1 280137663 PVTMVQULVGZPKA-UHFFFAOYSA-N 297.322 1.126 10 50 CDCA C[C@](O)(CNC(=O)c1ccc(/[N+]([O-])=N/C#N)cc1)C1CC1 1875268379 PXEKMOPAVBYLMQ-DNZUHHBVSA-N 288.307 1.652 10 50 CDCA Nc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O 34214070 RNAVBZRQFCASHH-UHFFFAOYSA-N 255.229 1.455 10 50 CDCA CN1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 19842075 YJXUTVPFCCSXJK-LUAWRHEFSA-N 293.417 1.966 10 50 CDCA O=C(NCCO)c1ccc(C(=O)C(=O)c2ccccc2)cc1 1811676 VGEGKUIHHIMRCA-UHFFFAOYSA-N 297.310 1.474 10 50 CDCA CC(=O)Nc1n[n+]2c(C)cc(C)nc2c2ccccc12 41891 RWGOTFZACAUHGD-UHFFFAOYSA-O 267.312 1.944 10 50 CDCA COc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O 100218749 SMKJLXICQFHECP-UHFFFAOYSA-N 277.276 1.827 10 50 CDCA COc1cncc(NC=C2C(=O)OC(C)(C)OC2=O)c1 118302648 VFDQXYPWICVSLA-UHFFFAOYSA-N 278.264 1.222 10 50 CDCA CCOC(=O)N1CCN(c2ccc(OC)cc2)CC1 13331675 WKJGHJGNJHFKNP-UHFFFAOYSA-N 264.325 1.974 10 50 CDCA O=C(CSc1ncn[nH]1)c1ccc(O)c(O)c1 5730974 WHYVJUPNOIPYSY-UHFFFAOYSA-N 251.267 1.191 10 50 CDCA O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21 5812872 YQHZABGPIPECSQ-UHFFFAOYSA-N 286.239 1.071 10 50 CDCA endogenous,in-man O=C1c2ccccc2C(=O)c2c(O)c([N+](=O)[O-])cc(O)c21 19595278 XFCZXCPTORHUIY-UHFFFAOYSA-N 285.211 1.781 10 50 CDCA CC1(C)OC(=O)C(=CNc2cccc(F)c2)C(=O)O1 215633 OSEZEAKECQZFAJ-UHFFFAOYSA-N 265.240 1.958 10 50 CDCA COc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 13331676 XONHZVIJMROQDA-UHFFFAOYSA-N 260.337 1.754 10 50 CDCA C[C@@H]1NCC[C@@H](C)[C@H]1NC(=O)c1cc(O)cs1 585136478 HXLVZTJKXZMHIT-VHSKPIJISA-N 254.355 1.570 10 50 CDCA CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)NC1=S 578780 RZWJARYYJZSPGQ-DHZHZOJOSA-N 289.360 1.009 10 50 CDCA Cc1cc(N2CCCC2)ccc1/C=C1/NC(=O)NC1=O 303504 VNPKOPDPVQAVJD-UKTHLTGXSA-N 271.320 1.776 10 50 CDCA CCOC(=O)c1ccc(N2NC(=O)C(=C(C)C)C2=O)cc1 5333995 JCMYZUJCAGUQFS-UHFFFAOYSA-N 288.303 1.578 10 50 CDCA [N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O2)[C@H](OCc2ccccc2)[C@H]1O 202359333 CSEKEFNIXUCHND-MOLYVOAJSA-N 277.280 1.367 10 50 CDCA Cc1ncc(C(=O)N[C@H](C)c2ccccc2O)cn1 952869280 GXIPHWNILZBWGE-SECBINFHSA-N 257.293 1.982 10 50 CDCA COc1cc(CC(=S)C(=O)O)cc(OC)c1OC 402043 HLBVUZQKAQHBNP-UHFFFAOYSA-N 270.306 1.709 10 50 CDCA O=C1N=C(O)/C(=C\c2cnc(-c3ccccc3)nc2)C(=O)N1 17195277 OPCKEJNHDJFGOD-UHFFFAOYSA-N 294.270 1.733 10 50 CDCA Cc1ccc(C)n1-c1ccc(C(=O)NCC(=O)O)cc1 3327260 RZJNLLRJLBSDKO-UHFFFAOYSA-N 272.304 1.909 10 50 CDCA Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)[nH]1 2993573 CHOYPEGLXGPBSQ-UHFFFAOYSA-N 261.281 1.065 10 50 CDCA Oc1ccc(-c2cncnc2)cc1CN1CCOCC1 20453268 HVBHEZNIPNHKDI-UHFFFAOYSA-N 271.320 1.681 10 50 CDCA COCC[C@H]1CN(Cc2cccc(OC)c2O)CCO1 65393635 ZPUYPLACPMBUHY-ZDUSSCGKSA-N 281.352 1.638 10 50 CDCA CCN1C(=O)/C(=C/NC2CCCCC2)C(=O)NC1=S 5817800 LCZYCXJZRUJASH-CSKARUKUSA-N 281.381 1.056 10 50 CDCA CNC(=O)C[C@H](C)N(C)Cc1cccc(OC)c1O 65397599 VNDOPEDAIAEXNW-JTQLQIEISA-N 266.341 1.357 10 50 CDCA CCCCN1C(=O)NC(=O)/C(=C\c2cccn2C)C1=O 2279439 ZLVPCZBJJVKNHZ-PKNBQFBNSA-N 275.308 1.287 10 50 CDCA Cc1ccc(F)c(O)c1CN1CCN(C[C@H](C)O)[C@@H](C)C1 1615605440 SOWSZJMJAPUIPL-STQMWFEESA-N 296.386 1.727 10 50 CDCA OC[C@@H]1CCCCN1CCNCc1ccc2c(c1)CCO2 952986238 GCIQVKJPDPJIDQ-INIZCTEOSA-N 290.407 1.558 10 50 CDCA CC(=O)NC1=NC(=O)/C(=C\c2cccc(F)c2)S1 6195769 VYHAOGWGBOJALM-UXBLZVDNSA-N 264.281 1.932 10 50 CDCA COc1ccc(N2CCN(C(=O)CCC(=O)O)CC2)cc1 5127089 AOEVOPREVSJPIE-UHFFFAOYSA-N 292.335 1.209 10 50 CDCA CN1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)N(C)C1=O 6974170 UENCAVYVYQRPKA-UHFFFAOYSA-N 299.330 1.522 10 50 CDCA COc1cc(C=O)c(O)c(CN2CCOCC2)c1 25726102 YPGXVXQJWZTDGX-UHFFFAOYSA-N 251.282 1.046 10 50 CDCA C[C@@H](C(N)=O)n1cc(-c2ccnc3c2ccn3C)cn1 72162117 YMBSOHGUWLKSIV-VIFPVBQESA-N 269.308 1.483 10 50 CDCA O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O 4098684 AMIDUPFSOUCLQB-UHFFFAOYSA-N 270.240 1.366 10 50 CDCA biogenic,in-vitro Cc1ccccc1C(=O)NN1C(=O)CSC1=S 969921 BEJRBARECMNMAM-UHFFFAOYSA-N 266.347 1.500 10 50 CDCA Cc1cccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1 5647839 GKLKPPLFMGSTKL-UHFFFAOYSA-N 273.292 1.341 10 50 CDCA COC(=O)c1sc2nccc(N(C)C)c2c1N 207919 WERNMOOUWIXXAZ-UHFFFAOYSA-N 251.311 1.731 10 50 CDCA O=C1NC(=S)N=C(O)/C1=C/c1c[nH]c2ccccc12 8994157 XQPSWDRJQACIFU-UHFFFAOYSA-N 271.301 1.923 10 50 CDCA COC(C)(C)c1nc(=NCc2cccc(O)c2O)s[nH]1 1875286787 GIUZUBDHLBEPAK-UHFFFAOYSA-N 295.364 1.865 10 50 CDCA CCCC[C@H]1C(=O)N(C)CCN1Cc1ccc(O)c(O)c1 67871951 FDIXAABNORNTOO-ZDUSSCGKSA-N 292.379 1.931 10 50 CDCA CC1=NNC(=O)C1=CNc1cc(Cl)ccc1O 2042436056 YBSUCKWZHIFPRY-UHFFFAOYSA-N 251.673 1.847 10 50 CDCA Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2 119985 PFTAWBLQPZVEMU-HIFRSBDPSA-N 290.271 1.546 10 50 CDCA endogenous,in-man CCCC[C@@H]1C(=O)N(C)CCN1Cc1ccc(O)c(O)c1 67871949 FDIXAABNORNTOO-CYBMUJFWSA-N 292.379 1.931 10 50 CDCA CSCC[C@H](C(=O)O)N1C(=O)CSC1=S 1870908 WIZXHORZEMILIG-RXMQYKEDSA-N 265.381 1.053 10 50 CDCA CC(C)N1CCN(Cc2ccccc2O)C[C@@H]1CCO 19229213 XDIKUFHYZQMYDF-HNNXBMFYSA-N 278.396 1.669 10 50 CDCA CC(=O)NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S 4464085 MAHMGDHHOJDVKG-UXBLZVDNSA-N 294.357 1.645 10 50 CDCA CN1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 19771082 JORXWFJXEHXJBN-QBFSEMIESA-N 287.388 1.904 10 50 CDCA COCC1=NNC(=O)C1=CNc1ccc(Cl)cc1 1857777769 MNSCMXYCZZVDBG-UHFFFAOYSA-N 265.700 1.768 10 50 CDCA O=C(O)c1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O 4582840 PSHVQIKBLXBIQJ-UHFFFAOYSA-N 296.234 1.858 10 50 CDCA COc1ccccc1C=C1C(=O)OC(C)(C)OC1=O 1624801 CNEJJACJHKSHJO-UHFFFAOYSA-N 262.261 1.915 10 50 CDCA COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1 244844 IXYLVJHFJKDHRM-NSCUHMNNSA-N 272.260 1.001 10 50 CDCA CCN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 2092295 YLMOGURHODEOSY-UHFFFAOYSA-N 289.360 1.057 10 50 CDCA COC[C@@H](C)NCc1cc(-c2cncnc2)ccc1O 12131945 MFVVNQHJPXTKEQ-LLVKDONJSA-N 273.336 1.974 10 50 CDCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NC1CC1 3833251 OAPIYYMHZYQESW-JYRVWZFOSA-N 286.291 1.953 10 50 CDCA COc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1OC 3850598 ISWHPQMMRBTZOY-UHFFFAOYSA-N 276.248 1.294 10 50 CDCA biogenic C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccccn2)SC1=S 978032 LHHWSRJMFMDZEY-WRDFDADTSA-N 294.357 1.756 10 50 CDCA Cc1cc(O)cc(=O)n1CCc1ccc(O)c(O)c1 828907759 ZLLDFEZQWOYZQU-UHFFFAOYSA-N 261.277 1.516 10 50 CDCA biogenic O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S 4136081 MJXXLOVNUUHQQM-VIFPVBQESA-N 297.357 1.248 10 50 CDCA O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 4098704 FCDLCPWAQCPTKC-UHFFFAOYSA-N 284.223 1.571 10 50 CDCA endogenous,in-man Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 119978 PFTAWBLQPZVEMU-ZFWWWQNUSA-N 290.271 1.546 10 50 CDCA endogenous,in-man C[C@@H]1CCCN(c2ccc(CNC(=O)c3cn[nH]n3)cc2)C1 72163964 MBVXEHCNPIZORJ-GFCCVEGCSA-N 299.378 1.971 10 50 CDCA O=C(Nc1ccc(O)c(O)c1)C(F)(F)C1(O)CCC1 1775998951 MRWOUDARSSOHTP-UHFFFAOYSA-N 273.235 1.587 10 50 CDCA COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OC(C)(C)C 22048102 UUSXEIQYCSXKPN-LBPRGKRZSA-N 294.351 1.878 10 50 CDCA in-vitro CCc1n[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1 285712 KBWTYCORKFRCIH-UHFFFAOYSA-N 279.321 1.753 10 50 CDCA CC(C)(C)OC(=O)N[C@H](Cc1ccc(N)cc1)C(=O)O 2560672 NDMVQEZKACRLDP-LLVKDONJSA-N 280.324 1.789 10 50 CDCA COC(=O)C1=NO[C@@H](CSc2nccs2)C1 270441712 ZXXNLPIXDFRTLM-ZCFIWIBFSA-N 258.324 1.553 10 50 CDCA COc1ccc(N2CC3(CN(C[C@H]4CCOC4)C3)C2)cc1 2100556377 LHYBSMLINIIVDO-CQSZACIVSA-N 288.391 1.854 10 50 CDCA CC(=O)NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S 1209910 NXNHUHCREPHAHV-POHAHGRESA-N 294.357 1.645 10 50 CDCA CC(=O)NC1=NC(=O)/C(=C\c2ccccc2F)S1 6195792 QBTWANXVVFDKRJ-UXBLZVDNSA-N 264.281 1.932 10 50 CDCA CCc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 450915 COBAAWMMMQKVEA-UHFFFAOYSA-N 288.372 1.848 10 50 CDCA Oc1ccccc1C(N1CCOCC1)N1CCOCC1 19321733 FPGCNELEVRCISV-UHFFFAOYSA-N 278.352 1.055 10 50 CDCA CN(C)c1ccc(CNC[C@@]2(O)CCSC2)cc1 176754282 DMOAFRQDVNZMRF-AWEZNQCLSA-N 266.410 1.710 10 50 CDCA Cc1c(Cl)cccc1NC=C1C(=O)NC(=S)NC1=O 18137183 BLPRMBAPGZRCIK-UHFFFAOYSA-N 295.751 1.475 10 50 CDCA Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)[nH]1 304227 IHTKTBAUEXGKDQ-UHFFFAOYSA-N 277.349 1.230 10 50 CDCA CCc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 18105402 KXKYOSLSOAFLSS-UHFFFAOYSA-N 275.333 1.076 10 50 CDCA C[C@@H](CN(C)Cc1cc(F)ccc1O)N1CCOCC1 67559813 NYVJDWGFCJGYKH-LBPRGKRZSA-N 282.359 1.684 10 50 CDCA COC(=O)Cc1c(C)c2cc(O)c(O)cc2oc1=O 1237949 IHXHDAMLAGCPEJ-UHFFFAOYSA-N 264.233 1.228 10 50 CDCA biogenic Cc1ccc(C(=O)NN2C(=O)CSC2=S)cc1 1317703 UUECFGZQUQVEAR-UHFFFAOYSA-N 266.347 1.500 10 50 CDCA CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1 19312800 NXLUXWHBHZUTBL-UHFFFAOYSA-N 299.418 1.978 10 50 CDCA biogenic CN1C(=O)NC(=O)/C(=C\c2ccc(Cl)cc2)C1=O 495078 PGTMVYLOCPFYGJ-RMKNXTFCSA-N 264.668 1.432 10 50 CDCA COC(=O)c1cc(/C=C2/SC(=S)NC2=O)oc1C 19833122 DRSGNIYOYVRSRT-XBXARRHUSA-N 283.330 1.863 10 50 CDCA OCCN1CCN(Cc2cc(Cl)ccc2O)CC1 23282116 STDKVZGRVOWGAL-UHFFFAOYSA-N 270.760 1.156 10 50 CDCA CNC(=O)C[C@@H](C)N(C)Cc1cccc(OC)c1O 65397600 VNDOPEDAIAEXNW-SNVBAGLBSA-N 266.341 1.357 10 50 CDCA COc1ccc(N2CCCN(CC(=O)O)CC2)cc1 206495750 KPXZVDPCBWYNDH-UHFFFAOYSA-N 264.325 1.292 10 50 CDCA O=C1NC(=S)NC(=O)C1=Cc1ccccc1Cl 40210 UPCSQPPOKLACGA-UHFFFAOYSA-N 266.709 1.254 10 50 CDCA Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 113065018 HYDDAQBDCYWJQC-UHFFFAOYSA-N 261.369 1.570 10 50 CDCA CN(C)c1ccc2c(c1)OCCN2C(=O)CC1(N)CCC1 170678155 GUDZNTRTQURABE-UHFFFAOYSA-N 289.379 1.750 10 50 CDCA CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O 2826248 ADEHIEQGKBSQOQ-UHFFFAOYSA-N 288.303 1.519 10 50 CDCA COc1cc([N+](=O)[O-])cc(CN2CCOCC2)c1O 4986391 VSLFARZDOBPHEZ-UHFFFAOYSA-N 268.269 1.141 10 50 CDCA CCN1C(=O)/C(=C/c2cn(C)nc2C)SC1=S 1015930 YWLGVSLWJWQNLH-UITAMQMPSA-N 267.379 1.950 10 50 CDCA [O-][n+]1onc2ccc(Oc3ccc4no[n+]([O-])c4c3)cc21 15767804 LGORGFRFTJOJMT-UHFFFAOYSA-N 286.203 1.028 10 50 CDCA O=C(Cn1cc([N+](=O)[O-])cn1)c1ccc(O)c(O)c1 133424349 YQSUIIBHWOIWCG-UHFFFAOYSA-N 263.209 1.085 10 50 CDCA CCN/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 100369215 BHSYNWXZLCZWFN-NTMALXAHSA-N 273.292 1.071 10 50 CDCA COc1ccc(N2CCN(c3nccc(O)n3)CC2)cc1 643935034 SQYKBXZABVSFAS-UHFFFAOYSA-N 286.335 1.517 10 50 CDCA Cc1cc2c(c(O)c1O)C(=O)c1c(O)cc(O)cc1C2=O 14760847 LAOFTEMTSXNIIM-UHFFFAOYSA-N 286.239 1.593 10 50 CDCA CNC(=O)C(C)(C)N(C)Cc1cc(F)ccc1O 67643089 DPAAZIXQLYENMK-UHFFFAOYSA-N 254.305 1.488 10 50 CDCA [N-]=[N+]=NC[C@H](NC(=O)OCc1ccccc1)C(=O)O 91314544 FQVXTQDGLVUBQZ-VIFPVBQESA-N 264.241 1.676 10 50 CDCA Cc1ncnc(NC[C@@H](O)c2ccc(O)c(O)c2)c1C 91586756 ABNPJEPCDVOBQK-CYBMUJFWSA-N 275.308 1.650 10 50 CDCA Cc1ccc(C)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 3460652 COTRRWPJYFWRAW-UHFFFAOYSA-N 272.304 1.737 10 50 CDCA Cc1ccc(F)c(O)c1CN1CCN(C[C@@H](C)O)[C@H](C)C1 1615605433 SOWSZJMJAPUIPL-CHWSQXEVSA-N 296.386 1.727 10 50 CDCA COc1cccc(/C=C2/C(=O)NC(=S)N=C2O)c1O 6024845 LVXHHFQWRVNTRZ-UHFFFAOYSA-N 278.289 1.155 10 50 CDCA C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccco2)SC1=S 1772263 CMGDXCYXXKGCGM-ZQOTZMJXSA-N 283.330 1.954 10 50 CDCA COC(=O)N1CCN(c2ccc(OC)cc2)CC1 1055332 NLMPZFCRMNVSFA-UHFFFAOYSA-N 250.298 1.584 10 50 CDCA NC(=O)c1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4030448 SFECPFRNSUQPBG-GMEUVTARSA-N 258.277 1.324 10 50 CDCA CN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S 1194704 NHQFQNOIDSQZPI-WTKPLQERSA-N 267.331 1.929 10 50 CDCA CCn1ncc(CNCc2ccc(OC)c(C)c2)n1 838921438 AYNFYKPKDZIPTR-UHFFFAOYSA-N 260.341 1.905 10 50 CDCA NC(=O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)cs1 6681487 LWPIFWZDAOIWRO-UHFFFAOYSA-N 298.345 1.353 10 50 CDCA CC(C)C/[N+](O)=N\OCO/N=[N+](/O)CC(C)C 225397449 CWWZZDFVLCMDBK-UHFFFAOYSA-N 250.299 1.827 10 50 CDCA CN1CCN(C2CCN(c3ccc(N)cc3)CC2)CC1 85223888 MSPNKVDLRJIFRZ-UHFFFAOYSA-N 274.412 1.485 10 50 CDCA in-vitro COc1ccc(N2CCN(C[C@H]3COCCO3)CC2)cc1 827309966 IYMYBYSDHWQVBD-INIZCTEOSA-N 292.379 1.233 10 50 CDCA CN(C)c1ccc(/C=C/c2cc(=O)[nH]c(=O)[nH]2)cc1 22309223 NVPMWNXPFZHHKG-ZZXKWVIFSA-N 257.293 1.300 10 50 CDCA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c(O)c1 5247338 NRFQSNVXGLRAES-LBPRGKRZSA-N 292.291 1.289 10 50 CDCA COc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O 3880376 WSPPHHAIMCTKNN-UHFFFAOYSA-N 269.256 1.758 10 50 CDCA CN(C)c1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 40759 UVBBPRJLXWJSHK-QWRGUYRKSA-N 252.339 1.541 10 50 CDCA CN1C(=O)[C@]2(c3ccccc31)[C@@H](C(=O)C=[N+]=[N-])C2(C)C 585262469 VPZZDVZEUSNJQO-WFASDCNBSA-N 269.304 1.427 10 50 CDCA CCc1cccc(CN[C@H](C)c2ncn(C)n2)c1O 585091362 XMDKCQOSCITCNT-SNVBAGLBSA-N 260.341 1.934 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1O 16488413 CAAFDHKQRXOTLT-RAXLEYEMSA-N 280.283 1.854 10 50 CDCA O=C(O)[C@@H]1C[C@H](O)CCN1Cc1cc(Cl)ccc1O 247729452 GFQDQIKEOSJQOQ-MNOVXSKESA-N 285.727 1.456 10 50 CDCA O=C1c2ccccc2C(=O)c2c1nc1n2CCCC1 439855 UNMVGXRRDKKHRY-UHFFFAOYSA-N 252.273 1.995 10 50 CDCA CCc1cccc(CN[C@@H](C)c2ncn(C)n2)c1O 585091361 XMDKCQOSCITCNT-JTQLQIEISA-N 260.341 1.934 10 50 CDCA Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 247395 LWOAIKNLRVQTFT-UHFFFAOYSA-N 263.322 1.652 10 50 CDCA in-vitro COc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 12381869 DPJZOXAXVXBYIF-UHFFFAOYSA-N 262.353 2.000 10 50 CDCA O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 4098644 YDQWDHRMZQUTBA-UHFFFAOYSA-N 270.240 1.366 10 50 CDCA endogenous,in-man COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 313380 QIGRELNZHZWQLU-XFFZJAGNSA-N 288.259 1.555 10 50 CDCA CN(C[C@@H]1CCS(=O)(=O)C1)c1ccc(CN)cc1 1875273958 OHOBGTQOBXWAQS-LBPRGKRZSA-N 268.382 1.016 10 50 CDCA Nc1ccc(Oc2ccc3c(c2)C(=O)N(CCO)C3=O)cc1 89167 BETKXQKGGUOWKV-UHFFFAOYSA-N 298.298 1.649 10 50 CDCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OC(F)F)cc1 101522 BUSYIVPBZZCMSA-UHFFFAOYSA-N 298.270 1.202 10 50 CDCA Cc1cc(=O)oc2c(CN[C@@H](C)C(=O)O)c(O)ccc12 2968146 PHJZJPUBGIRGCQ-QMMMGPOBSA-N 277.276 1.370 10 50 CDCA CN1C(=O)C(=Cc2cc(Cl)ccc2O)C(=O)N(C)C1=O 4704471 DZSJLFROJUTTCB-UHFFFAOYSA-N 294.694 1.479 10 50 CDCA OC[C@H]1CCCCN1CCNCc1ccc2c(c1)CCO2 952986256 GCIQVKJPDPJIDQ-MRXNPFEDSA-N 290.407 1.558 10 50 CDCA O=C1NC(=O)C(=Cc2c(O)ccc3ccccc23)C(=O)N1 18007938 NEUALXKGDKXUIK-UHFFFAOYSA-N 282.255 1.295 10 50 CDCA biogenic CN1C(=O)N=C(O)/C(=C\c2ccc([N+](=O)[O-])s2)C1=O 9042726 BPWLZLMNMKZPLP-GQCTYLIASA-N 281.249 1.588 10 50 CDCA CC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 5668720 GQJWKQIILWYXOF-VZUCSPMQSA-N 290.300 1.522 10 50 CDCA CN(C)c1ccc(OCCCN2C(=O)CNC2=O)cc1 225435825 NRIDEKQATBHACP-UHFFFAOYSA-N 277.324 1.073 10 50 CDCA O=C(NCc1ccn2ccnc2c1)c1cccc(O)c1O 193135116 WVGRJJJINMQSGO-UHFFFAOYSA-N 283.287 1.676 10 50 CDCA CCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2147301 BJRONKRAWIMFDO-UHFFFAOYSA-N 288.303 1.615 10 50 CDCA CNC(=O)c1nc(-c2ccc(-n3cccc3)cc2)no1 4623073 QKXUJOFXNHDPNM-UHFFFAOYSA-N 268.276 1.887 10 50 CDCA COc1ccc(/C=C2\SC(N)=NC2=O)cc1OC 16996220 UAAYANCJZUULAF-POHAHGRESA-N 264.306 1.633 10 50 CDCA COc1ccc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 1054953 HUMMRZFRSWRRRQ-HNNXBMFYSA-N 290.363 1.523 10 50 CDCA CCn1c(C)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c1C 16264755 DJHLXJKVHRZLFE-YRNVUSSQSA-N 291.376 1.381 10 50 CDCA CN(C)c1ccc(CNCCCN2CCOCC2)cc1 2565417 CDGSFTLYWCBCHB-UHFFFAOYSA-N 277.412 1.565 10 50 CDCA Cc1c(C)c([C@@](C)(O)C(C)(C)N)c(C)c(O)c1O 86032724 NLQJXBSKJFKLEG-CQSZACIVSA-N 253.342 1.968 10 50 CDCA CO/N=[N+](\O)C(Cc1ccccc1F)/[N+](O)=N/OC 225397390 OORZNQHPRHSLIG-UHFFFAOYSA-N 274.252 1.525 10 50 CDCA CC(=O)NN1C(=O)/C(=C2/C=CC=CN2C)SC1=S 102133448 FHEPFOQYBYBIKZ-CMDGGOBGSA-N 281.362 1.125 10 50 CDCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)CSC1=S 4076888 UYEXYXVZQPTYSV-VIFPVBQESA-N 281.358 1.543 10 50 CDCA C[C@H]1C(=O)N2[C@H]3C=C[C@@H](N2C1=O)[C@]12C=C[C@]31CC=CC2 247986907 ZUQFEDJMKOQRPE-TYLHEBGESA-N 268.316 1.422 10 50 CDCA C[C@@H](Cn1cncn1)NCc1ccc2c(c1)CCCO2 534588914 CKFVDGOSGDHKAP-LBPRGKRZSA-N 272.352 1.781 10 50 CDCA C[C@@H]1CCN[C@H](C)[C@@H]1NC(=O)c1cc(O)cs1 585136477 HXLVZTJKXZMHIT-SOCHQFKDSA-N 254.355 1.570 10 50 CDCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245204284 MVTWFXVAKOPKBF-MCIONIFRSA-N 299.326 1.634 10 50 CDCA CCN(CC)c1ccc(CNCCNCCO)cc1 19370619 DMPIDZDWPLYJFD-UHFFFAOYSA-N 265.401 1.204 10 50 CDCA COc1ccc(N2CCN(C(=O)C(C)(C)N)CC2)cc1F 237280120 ROSSCDNIFHNUAD-UHFFFAOYSA-N 295.358 1.220 10 50 CDCA CCOc1cccc(CN2CCC(O)CC2)c1O 23281799 VPSLJXNBULJMEX-UHFFFAOYSA-N 251.326 1.748 10 50 CDCA COc1ccc(N2CCC(NCCNC(C)=O)CC2)cc1 170603155 BBAYJMKKMPXNEE-UHFFFAOYSA-N 291.395 1.390 10 50 CDCA Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O 3878180 HSYLKWSCFRLSKB-UHFFFAOYSA-N 270.244 1.038 10 50 CDCA in-vitro CC(C)[C@H]1O[C@H]2OC(=N)[C@@](C#N)(C2(C)C)C1(C#N)C#N 136397172 UKCCEWQZKLCGFC-PUYPPJJSSA-N 272.308 1.945 10 50 CDCA O=C1c2cccc(O)c2C(=O)c2c(O)ccc(O)c21 4783234 PRKNCOCERFKSLP-UHFFFAOYSA-N 256.213 1.579 10 50 CDCA in-vitro N=C1/C(=C\c2cccs2)C(=O)N=C2SC=NN12 4917296 IXDVGCIHLHAJSI-MPXNMPGESA-N 262.319 1.997 10 50 CDCA CCN(C(=O)Cc1ccc(O)c(O)c1)c1cnn(C)c1 1639315808 QNMZKQSURKRQPY-UHFFFAOYSA-N 275.308 1.427 10 50 CDCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)cc1 12629365 JACYHASNAIMQNG-UVTDQMKNSA-N 280.283 1.854 10 50 CDCA CCN1C(=O)/C(=C/c2ccc(C)o2)C(=O)NC1=S 92026 WCBJYVLSZSZVHO-RMKNXTFCSA-N 264.306 1.235 10 50 CDCA O=C1c2cc(O)c(O)cc2S(=O)(=O)[C@@H]1c1ccccc1 5487937 OTVWLMVAISAZBX-CQSZACIVSA-N 290.296 1.809 10 50 CDCA Oc1ccc(O)c(CN2CCN(Cc3cccnc3)CC2)c1 1141156560 ZYTGHZAFLNZDOO-UHFFFAOYSA-N 299.374 1.811 10 50 CDCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C 13154405 DYEVIUBAPCNBQZ-WQLSENKSSA-N 274.280 1.763 10 50 CDCA CC(=O)NCCNCc1cc(Cl)cc(C)c1O 119611411 ZGQPJSQQFAYDOT-UHFFFAOYSA-N 256.733 1.580 10 50 CDCA CN1C(=O)C(=Cc2cn(C)c3ccccc23)C(=O)N(C)C1=O 2904244 VAGTYXLDYTYUJV-UHFFFAOYSA-N 297.314 1.612 10 50 CDCA CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N(C)C1=O 6974168 CDFRTLQHILHQDC-UHFFFAOYSA-N 293.710 1.686 10 50 CDCA CC(C)N1CCN(Cc2ccccc2O)C[C@H]1CCO 104435343 XDIKUFHYZQMYDF-OAHLLOKOSA-N 278.396 1.669 10 50 CDCA COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O 4552408 TUXJTJITXCHUEL-UHFFFAOYSA-N 268.272 1.635 10 50 CDCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(F)cc1 287941 FTZXCBOEJCWGMY-XFFZJAGNSA-N 261.252 1.786 10 50 CDCA O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)C(=O)N1 2949488 NMWKASDAVXARFG-UHFFFAOYSA-N 284.193 1.455 10 50 CDCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 22213409 MVTWFXVAKOPKBF-HZSPNIEDSA-N 299.326 1.634 10 50 CDCA [N-]=[N+]=NCC(=O)N1CCN(c2ccc(F)cc2)CC1 242648325 QSKLZXUJGHRQIW-UHFFFAOYSA-N 263.276 1.785 10 50 CDCA CC(C)(C)OC(=O)NC1CN(c2ccc(N)cc2)C1 223729064 HVVRSUVDZYKWCV-UHFFFAOYSA-N 263.341 1.982 10 50 CDCA COc1ccc(N(CC(=O)O)CC(=O)NCC2CC2)cc1 34926477 NEFMLINNVCBWIT-UHFFFAOYSA-N 292.335 1.112 10 50 CDCA CN1C(=O)/C(=C2\SC(=S)N(C)C2=O)SC1=S 1786677 DOSWGVZDFWRNRI-ONEGZZNKSA-N 290.416 1.178 10 50 CDCA CN1C(=O)C(=CNc2ccccc2)C(=O)N(C)C1=O 6413617 WPCVHHSAEDIHHW-UHFFFAOYSA-N 259.265 1.033 10 50 CDCA NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S 1108171 NAOGRRHCIZUJCA-VMPITWQZSA-N 252.320 1.467 10 50 CDCA Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O 12469987 BQKXFSHVCPBHAY-JLHYYAGUSA-N 295.298 1.692 10 50 CDCA Cc1ccccc1C=C1C(=O)N(C)C(=S)N(C)C1=O 451094 VSWUJOQZDGXXSB-UHFFFAOYSA-N 274.345 1.594 10 50 CDCA CN1C(=O)NC(=O)/C(=C/c2cc(Cl)ccc2O)C1=O 19788199 DKRSKBZKYFXSGQ-YVMONPNESA-N 280.667 1.137 10 50 CDCA COc1cccc(CN(C)Cc2nc(C)no2)c1O 65382787 PJALNDLTJIDNHA-UHFFFAOYSA-N 263.297 1.724 10 50 CDCA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccncc1)C(=O)C2=O 2172621 GJSLMFBZQGRMNU-CVEARBPZSA-N 286.331 1.985 10 50 CDCA CN(C)CCN(C)Cc1cc([N+](=O)[O-])ccc1O 4988888 ZHEQHJICGQGEQF-UHFFFAOYSA-N 253.302 1.294 10 50 CDCA O=C(O)CN1C(=O)/C(=C\c2cccc(O)c2)SC1=S 1870827 SMEMQHZTCUTEAK-WEVVVXLNSA-N 295.341 1.678 10 50 CDCA CN1C(=O)NC(=O)/C(=C/c2ccc(Br)o2)C1=O 5061636 CZAHKKNSJDGQJE-XQRVVYSFSA-N 299.080 1.134 10 50 CDCA CCN1C(=O)/C(=C/c2c(C(=O)O)cnn2C)SC1=S 585135822 DFNKSUQGEFIWFM-YWEYNIOJSA-N 297.361 1.339 10 50 CDCA Cc1ccc(F)c(O)c1CN1CCN(C[C@@H](C)O)[C@@H](C)C1 1615605439 SOWSZJMJAPUIPL-QWHCGFSZSA-N 296.386 1.727 10 50 CDCA COc1ccc(N2CCOCC2)c2sc(N)nc12 85223516 DOIKFFGWUPLXGA-UHFFFAOYSA-N 265.338 1.724 10 50 CDCA O=C(NCc1c(O)cccc1O)[C@@H]1CSCCS1 1472063982 RCIDCKSASJEKNC-NSHDSACASA-N 285.390 1.563 10 50 CDCA CCC(=O)Nc1cc(OC)ccc1N1CCOCC1 6661803 VAHVLFURVVSWLQ-UHFFFAOYSA-N 264.325 1.880 10 50 CDCA CC(=O)NC1=NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S1 4492295 QIQKNAUZGZZOBO-UXBLZVDNSA-N 291.288 1.701 10 50 CDCA O=C1N=C(N2CCOCC2)S/C1=C\c1cccc(O)c1 12437140 NNVUGOHPNJXRGL-XFXZXTDPSA-N 290.344 1.695 10 50 CDCA O=C1NC(=S)N=C(O)/C1=C/c1cc2ccccc2[nH]c1=O 18206888 SEEZKTOCLICXGJ-UHFFFAOYSA-N 299.311 1.283 10 50 CDCA CN1CCC(NCc2cc(F)c(F)cc2O)CC1 1775991478 MRHMQCYLOMYQHS-UHFFFAOYSA-N 256.296 1.854 10 50 CDCA Cc1cc(N2CCOCC2)ccc1/C=C1/NC(=O)NC1=O 202305 RHMIINDSKIKUDI-UKTHLTGXSA-N 287.319 1.012 10 50 CDCA Oc1ccc2c(c1)OC[C@@]1(O)Cc3cc(O)c(O)cc3[C@@H]21 1648164 UWHUTZOCTZJUKC-CVEARBPZSA-N 286.283 1.615 10 50 CDCA in-vitro CC1(C)C[C@@](C)(c2ccc(O)cc2O)NC(=S)N1 2478992 GNJKFQKMBUQSOJ-ZDUSSCGKSA-N 266.366 1.959 10 50 CDCA biogenic O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O 3775294 XEDWWPGWIXPVRQ-UHFFFAOYSA-N 278.216 1.151 10 50 CDCA in-man COC(=O)/C=C1\SC(Nc2ccccc2OC)=NC1=O 199052 XCWTWMWKHPIORP-YFHOEESVSA-N 292.316 1.793 10 50 CDCA CN(C)c1ccc(/C=C2/SC(=O)N(CCN)C2=O)cc1 2584104 BOQIVKJIDMTNLR-FMIVXFBMSA-N 291.376 1.748 10 50 CDCA COc1ccc(N2CCN(C[C@H](O)CF)CC2)cc1 386090889 FWVFBSKDUBVDNS-CYBMUJFWSA-N 268.332 1.148 10 50 CDCA CN1CCC(N(C)Cc2cc([N+](=O)[O-])ccc2O)CC1 4987135 RRHCUOXYGYKADY-UHFFFAOYSA-N 279.340 1.826 10 50 CDCA Cc1cccc(C(=O)C(=O)c2ccc3ncnn3c2)n1 65731484 KUOWZIAJUBEMBU-UHFFFAOYSA-N 266.260 1.498 10 50 CDCA CC[C@H](NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 124994 FHFZRUJJGYWJPJ-NSHDSACASA-N 291.303 1.760 10 50 CDCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nn1cnnc1 100498067 KYXRDQUEBUMDKU-KPKJPENVSA-N 268.280 1.128 10 50 CDCA CN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2)C1=O 481122 KTUXDZXCUWESKB-OSODFHRSSA-N 256.261 1.334 10 50 CDCA Cc1nc(/N=N/[C@H]2C(=O)Oc3ccccc3C2=O)n[nH]1 1848442615 CCOJPQFZALYOBQ-ZQSSVJEVSA-N 271.236 1.367 10 50 CDCA CN(C[C@H]1CCS(=O)(=O)C1)c1ccc(CN)cc1 1875273957 OHOBGTQOBXWAQS-GFCCVEGCSA-N 268.382 1.016 10 50 CDCA COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 41421 XVQBJKRSEOLQER-UHFFFAOYSA-N 262.261 1.915 10 50 CDCA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1O 395978 FYXFESFZAXIGQY-LLVKDONJSA-N 292.291 1.202 10 50 CDCA biogenic COCCN(CC(C)C)C(=O)c1cccc(O)c1O 126325726 PENBMPCJMMNXDH-UHFFFAOYSA-N 267.325 1.842 10 50 CDCA CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O 2898101 KEEFIMLMVVPNFZ-UHFFFAOYSA-N 294.694 1.488 10 50 CDCA CCN(CCN1CCOCC1)Cc1cc(C)ccc1O 65376377 SXRMZUVGBXFLNE-UHFFFAOYSA-N 278.396 1.855 10 50 CDCA CC(C)(C)/N=[N+](\O)C1([N+](=O)[O-])COC(C)(C)OC1 225417158 LRXPXIWWZKIBSE-UHFFFAOYSA-N 262.286 1.395 10 50 CDCA C[C@@H](C(=O)O)N1C(=O)/C(=C/c2cccnc2)SC1=S 1188096 KDYSKVJPLKZMGI-VYVBZAQUSA-N 294.357 1.756 10 50 CDCA C=CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 1120458873 CLJZCDHSVYPMPS-ZDUSSCGKSA-N 287.363 1.191 10 50 CDCA COc1cc([N+](=O)[O-])cc(CN2CCC[C@H](O)C2)c1O 4985851 SZTSSYSRPNZFKZ-NSHDSACASA-N 282.296 1.266 10 50 CDCA O=C(NCc1cccc(O)c1O)[C@H]1CCCSC1 1119378561 JDXJLXSAKFECKS-JTQLQIEISA-N 267.350 1.857 10 50 CDCA Cc1cc(C)c(NC=C2C(=O)NC(=O)NC2=O)c(C)c1 6767752 GVAVQNOQLNLQID-UHFFFAOYSA-N 273.292 1.274 10 50 CDCA Nc1ncnc(NCCc2ccc(O)c(O)c2)c1Cl 811811055 KUKLYUHGBVGXJU-UHFFFAOYSA-N 280.715 1.778 10 50 CDCA COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 2837365 VVHJSFMDIOOCJH-UHFFFAOYSA-N 274.276 1.129 10 50 CDCA CCCOc1ccccc1C=C1C(=O)NC(=S)NC1=O 2854160 SAKGECUTILRORT-UHFFFAOYSA-N 290.344 1.390 10 50 CDCA CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C(=O)O 34382976 JZEOWBJXFSZTJU-RQJHMYQMSA-N 256.262 1.759 10 50 CDCA