smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)N1CCN(Cc2ccc(N(C)C)cc2)CC1 20167852 MLUUSLURTRVWJS-UHFFFAOYSA-N 291.395 2.027 10 50 CECA CC(=O)NC1=NC(=O)/C(=C/c2ccc(O)c(Cl)c2)S1 468697 IXGRVDBNCNWQQF-YHYXMXQVSA-N 296.735 2.152 10 50 CECA CCOC(=O)[C@@H]1CCCCN1Cc1cc(OC)ccc1O 4986112 HNNADVCKWVQSNB-AWEZNQCLSA-N 293.363 2.318 10 50 CECA Cc1ccc(CN2CCC3(CCNCC3)C2)c(O)c1 67490072 LYXDJVKSKHUWPP-UHFFFAOYSA-N 260.381 2.276 10 50 CECA COc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1 4831988 QOUWBJAVCOCLGR-UHFFFAOYSA-N 287.271 2.351 10 50 CECA CCN(CC)c1ccc(CNc2nnnn2CC)cc1 6871158 HFVFRKHPIICNGV-UHFFFAOYSA-N 274.372 2.151 10 50 CECA CC(=O)NN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 4833138 UMGXCSCLJGNYLI-UXBLZVDNSA-N 296.348 2.078 10 50 CECA Cc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1 452203 OGIVREKRNQXGTA-UHFFFAOYSA-N 264.302 2.239 10 50 CECA COCCC[C@H]1CCCN(C(=O)c2cccc(O)c2O)C1 77436976 SNOOPLMFNUVEGE-GFCCVEGCSA-N 293.363 2.377 10 50 CECA CCn1nc(C)c([N+](=O)[O-])c1NCc1cc(O)ccc1O 1616041299 OBHWOPOGWWMLAF-UHFFFAOYSA-N 292.295 2.143 10 50 CECA Nc1ccc(NC(=O)CC(=O)c2ccccc2)cc1 395251 ZMIJQUNTNMFPFU-UHFFFAOYSA-N 254.289 2.480 10 50 CECA CCCO[C@H]1CCCN(Cc2ccc(O)c(O)c2)C1 67850651 BXOSKHWKJMSSMI-ZDUSSCGKSA-N 265.353 2.489 10 50 CECA CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccncc1 241287514 LMBWBHUPVWQHGT-HNNXBMFYSA-N 281.315 2.485 10 50 CECA O=C(O)[C@@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2O)N1 87624 ARUVJGDFRGFHKM-CBAPKCEASA-N 294.159 2.487 10 50 CECA O=C1CC(=O)C(c2ccccc2)(c2ccccc2)C1=O 101459823 UZTRBJCSSHNFKO-UHFFFAOYSA-N 264.280 2.084 10 50 CECA C[C@](O)(CNCc1cc(Cl)cc(F)c1O)C1CC1 776174384 MZGOQWOCVIPDSR-ZDUSSCGKSA-N 273.735 2.435 10 50 CECA C[C@@H](CN1CCCCC1)N(C=O)Cc1cc(F)ccc1O 1875325299 LFQTWGHIVBNIEH-ZDUSSCGKSA-N 294.370 2.364 10 50 CECA O=C1NN=CC1=CNc1ccccc1C(F)(F)F 2042436052 WHCMTDYZOQGGHC-UHFFFAOYSA-N 255.199 2.117 10 50 CECA Cc1ccc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)c1 100800441 LJHODHUYIQKWEW-UHFFFAOYSA-N 279.267 2.266 10 50 CECA Cc1c(C(=O)NCCn2ccnc2)n(C)c2c(C)cccc12 426612560 HARQQMJQMZVOAA-UHFFFAOYSA-N 296.374 2.422 10 50 CECA CO[C@H](C)c1nnc(NC(=O)Cc2ccc(N)cc2)s1 1529177729 FAPQXHZOQBKIBW-MRVPVSSYSA-N 292.364 2.009 10 50 CECA [N-]=[N+]=NC[C@H]1CCCN1Cc1nc(C(=O)O)cs1 1535543395 GYGQHHNLTNVXEG-SSDOTTSWSA-N 267.314 2.116 10 50 CECA CCN1C(=O)/C(=C/c2cc(OC)cnc2F)SC1=S 585136193 VMPAIULSJIXRED-UITAMQMPSA-N 298.364 2.450 10 50 CECA Oc1ccccc1CNC[C@@]1(O)CCc2cc(F)ccc21 1875266517 QOLFNSLGBSEINP-KRWDZBQOSA-N 287.334 2.455 10 50 CECA CC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1 48920234 AYHGGQLKNBXHIR-UHFFFAOYSA-N 276.380 2.186 10 50 CECA C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(N(C)C)cc1 19771279 MPRIAAOPFCHYIG-YOEHRIQHSA-N 273.424 2.421 10 50 CECA O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21 3875550 XVMVHWDCRFNPQR-UHFFFAOYSA-N 298.210 2.278 10 50 CECA in-vitro CC(C)(C)OC(=O)N[C@@H](CCCN=[N+]=[N-])C(=O)O 44831657 SZKWPJYNWXEPRJ-ZETCQYMHSA-N 258.278 2.055 10 50 CECA Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 276196 OEXQYCQNIVLZIC-UHFFFAOYSA-N 281.359 2.231 10 50 CECA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1O 2505719 KWISQTDJMMIQCM-JTQLQIEISA-N 281.308 2.433 10 50 CECA CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 3896825 WDJHNJSBPXRITJ-UHFFFAOYSA-N 265.268 2.420 10 50 CECA COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N 1387452 JCMOTCGUAWLDRT-UHFFFAOYSA-N 264.306 2.176 10 50 CECA Cc1cccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1 1191675 DENZGZYPQYLMFP-UXBLZVDNSA-N 293.369 2.281 10 50 CECA O=C(CSC1=NCCS1)c1ccc(O)c(O)c1 23549990 OHNNJGHRUIGGBO-UHFFFAOYSA-N 269.347 2.117 10 50 CECA in-vitro O=C(O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 225814 LUSCNFVZKACQIA-UHFFFAOYSA-N 280.279 2.478 10 50 CECA O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O 2390754 USPMIJCAMCULDC-UHFFFAOYSA-N 278.235 2.204 10 50 CECA in-vitro Cc1cccc(CN2CCC(N3CCCC3=O)CC2)c1O 71735465 TXGXZANPVLYEGU-UHFFFAOYSA-N 288.391 2.287 10 50 CECA O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F 36384898 RQPAUNZYTYHKHA-UHFFFAOYSA-N 277.207 2.376 10 50 CECA in-vitro Oc1ccccc1CNC[C@]1(O)CCc2cc(F)ccc21 1875266518 QOLFNSLGBSEINP-QGZVFWFLSA-N 287.334 2.455 10 50 CECA CC(C)[C@@H](N=[N+]=[N-])NS(=O)(=O)c1ccccc1[N+](=O)[O-] 601014303 DCNCIQUMFGDSNT-JTQLQIEISA-N 299.312 2.166 10 50 CECA Cc1cc(O)ccc1NC=C1C(=O)NN=C1C(F)(F)F 2042435951 HCDBNJGSDVUOND-UHFFFAOYSA-N 285.225 2.045 10 50 CECA CN(CCN(C)c1ccc(N)cc1)c1ccc(N)cc1 4880458 QEDHNSAOECJYDI-UHFFFAOYSA-N 270.380 2.424 10 50 CECA Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2 1572556 JUDKOGFHZYMDMF-AWEZNQCLSA-N 255.317 2.375 10 50 CECA biogenic,investigational Cc1ccc(N2NC(=O)/C(=C/c3ccco3)C2=O)cc1 4471494 NFLVKABPPHCIKP-LCYFTJDESA-N 268.272 2.049 10 50 CECA NCc1ccc(N2CCN(c3ccccc3)CC2)cc1 11757256 AERBHUYMCMASPX-UHFFFAOYSA-N 267.376 2.472 10 50 CECA CCN1C(=O)/C(=C\c2ccc(O)cc2O)SC1=S 4568055 OBUJFMWUGVWONR-BJMVGYQFSA-N 281.358 2.319 10 50 CECA O=[N+]([O-])c1ccc(O)c([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c1 2496253 OMSRDAVRMZNSER-VHDGCEQUSA-N 292.335 2.256 10 50 CECA O=C(NCc1ccc(N2CCOCC2)cc1)c1ccco1 13673045 YRVFBNPRQJPWFY-UHFFFAOYSA-N 286.331 2.046 10 50 CECA Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1 111949 JQXFBAGVXOGSNK-UHFFFAOYSA-N 290.344 2.480 10 50 CECA CC1=NNC(=O)C1=CNc1ccc(OC(F)(F)F)cc1 2041706267 CNUUJKVEUNCMOA-UHFFFAOYSA-N 285.225 2.387 10 50 CECA CCC(=O)Oc1ccc(/C=C2\SC(=S)NC2=O)cc1 15016416 MGVLTKPGJZDTMD-YFHOEESVSA-N 293.369 2.491 10 50 CECA CCOc1ccc(N2C(=O)CSC2=S)cc1 1227473 FDDUMUCIBCSUHO-UHFFFAOYSA-N 253.348 2.450 10 50 CECA O=C1c2ccccc2C(=O)[C@]23O[C@@]12[C@H]1C=C[C@H]3CC1 100972159 IHJOVZZIOCCLQD-NXPNQGMMSA-N 252.269 2.169 10 50 CECA COc1ccc(O)c(CNC(=O)c2ccc(C)cn2)c1 151722910 UAOIJYPRLURDKJ-UHFFFAOYSA-N 272.304 2.034 10 50 CECA CCN(CCn1cccn1)Cc1cc(F)ccc1O 67675723 QYWCWBDHHQOZCM-UHFFFAOYSA-N 263.316 2.250 10 50 CECA O=C(C1CCN(Cc2ccccc2O)CC1)N1CCCC1 22241846 TZIJVUIDWKCZBC-UHFFFAOYSA-N 288.391 2.227 10 50 CECA CCSC[C@H](C)N(C)C(=O)Cc1ccc(N)cc1 170677888 GMDUGGQBYQBSPE-NSHDSACASA-N 266.410 2.411 10 50 CECA O=C1N=C(N2CCCC2)S/C1=C\c1ccc(O)cc1 15015248 MXGUCOMZFKFPPN-XFXZXTDPSA-N 274.345 2.458 10 50 CECA CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1 2527253 RXFHRKPNLPBDGE-UHFFFAOYSA-N 277.368 2.326 10 50 CECA in-vitro O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 369682 NBGPHTAKUGGRHL-UHFFFAOYSA-N 294.288 2.101 10 50 CECA Cc1cc(F)ccc1C(=O)NCc1ccc(O)c(O)c1 170592966 OXNHQXBWGGSDPM-UHFFFAOYSA-N 275.279 2.475 10 50 CECA COc1cc2c(c3ccccc13)C(=O)c1nsnc1C2=O 43214944 JUCYRYXVVZQTHA-UHFFFAOYSA-N 296.307 2.475 10 50 CECA CC1=C(C)[C@H]2[C@H]1[C@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N 101044290 INNWBXANGWCYFE-AAVRWANBSA-N 260.300 2.452 10 50 CECA O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 58116 SBHXYTNGIZCORC-CYBMUJFWSA-N 288.255 2.216 10 50 CECA biogenic,in-vitro O=C(O)c1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1C2=O 4800661 KMEWKTNBPDGJFY-UHFFFAOYSA-N 297.222 2.068 10 50 CECA O=C1c2ccccc2C(=O)c2[nH]c(C(F)(F)F)nc21 13233860 PHPJMZOYFCPGKY-UHFFFAOYSA-N 266.178 2.204 10 50 CECA CC(C)(C)OC(=O)NCCCC[C@H](N=[N+]=[N-])C(=O)O 100801458 KROYNWSGVIHIMN-QMMMGPOBSA-N 272.305 2.445 10 50 CECA CC1=CC(C)=NC2=S=C(c3ccccc3)C(=O)N12 409415726 WCRPYZDFIBSODV-UHFFFAOYSA-N 256.330 2.248 10 50 CECA CN(C)C(=O)CN(C)c1ccc(-c2nccs2)cc1 328596950 BUNWVOXGMOZUNI-UHFFFAOYSA-N 275.377 2.335 10 50 CECA Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccoc2)C1=O 440902 CYVINJUVVMWURB-XYOKQWHBSA-N 296.282 2.254 10 50 CECA O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(F)cc1 12550976 YKDGWILAGCSIRT-XFXZXTDPSA-N 292.335 2.128 10 50 CECA O=C1NCC2=C1[C@H](c1ccccc1O)Nc1ccccc1N2 448048 VVYXODYYBJFRRQ-INIZCTEOSA-N 293.326 2.355 10 50 CECA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1Cl 452155 NRBXLENEPFVZDW-YFHOEESVSA-N 277.707 2.300 10 50 CECA CCN1CCN(Cc2cc(Cl)ccc2O)CC1 19633975 VWNZPMOSPPPLOJ-UHFFFAOYSA-N 254.761 2.183 10 50 CECA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccoc1 5043939 IOVDPPUONXZYJD-WQLSENKSSA-N 298.323 2.111 10 50 CECA O=C1c2ccccc2C(=O)N1/N=[N+](\O)c1ccccc1 225293750 SGNPCZBECWYRIE-UHFFFAOYSA-N 268.252 2.383 10 50 CECA N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1 3830706 XNYZHCFCZNMTFY-UHFFFAOYSA-N 281.323 2.366 10 50 CECA world CC(=O)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 4292069 LOUBIJQIOFNZDP-HNNXBMFYSA-N 281.315 2.485 10 50 CECA O=C(O)[C@H]1CS[C@H](c2cc(Cl)cc(Cl)c2O)N1 87621 ARUVJGDFRGFHKM-VXNVDRBHSA-N 294.159 2.487 10 50 CECA CN(C)c1ccc(CN2CCN(c3ccccn3)CC2)cc1 294060 AJBLQZYNKAYJBV-UHFFFAOYSA-N 296.418 2.470 10 50 CECA C[C@H](C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S 5178570 OPCTXYOBPGILAL-URNIURQGSA-N 299.398 2.422 10 50 CECA NC(=O)/N=N/c1ccc(C(=O)N2CCCSCC2)cc1 1875268376 DQTUSEPXBKBCES-FOCLMDBBSA-N 292.364 2.428 10 50 CECA COc1ccc(C(=O)O)cc1OCCCN=[N+]=[N-] 306147547 MSBZYBZCCUJCMN-UHFFFAOYSA-N 251.242 2.473 10 50 CECA CN(C)c1ccc(/C=C/CN2CCC[C@H](O)C2)cc1 23281698 PMTNCRHDKNOHNZ-WMHVBEDNSA-N 260.381 2.223 10 50 CECA CCN(CC)c1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 214412 LBMJJLYYURHYGP-OAHLLOKOSA-N 289.423 2.230 10 50 CECA CCc1cc(C)nc(NCc2c(O)cccc2O)n1 1615001923 LYUCMESASXJSLD-UHFFFAOYSA-N 259.309 2.371 10 50 CECA COc1ccc(N2C(=O)CSC2=S)cc1OC 4783022 ZKZFBXCSOCBAKW-UHFFFAOYSA-N 269.347 2.069 10 50 CECA COc1ccc(OCCCN=[N+]=[N-])c(C(=O)O)c1 407947236 SCXHLUHOIIJHKP-UHFFFAOYSA-N 251.242 2.473 10 50 CECA Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1 56832 XKDFMOOUKPSLEM-UHFFFAOYSA-N 262.334 2.378 10 50 CECA O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(F)cc1 94602 TZQGLLKNSZDFAZ-UHFFFAOYSA-N 275.235 2.482 10 50 CECA CO[C@@H](C)Cn1ccnc1-c1cccnc1-c1cnn(C)c1 2356167215 KMJRRYODOCXMIT-LBPRGKRZSA-N 297.362 2.381 10 50 CECA CN(C)c1ccc([C@H]2N[C@H](C(=O)O)C(C)(C)S2)cc1 4640736 KMUBBRNQZPZYJM-NEPJUHHUSA-N 280.393 2.319 10 50 CECA COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN2C 214473963 STNBBMQRGYDCMX-NKFCBESUSA-N 275.348 2.079 10 50 CECA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Cl)cc1 66969 XWEGQRIGGWMDJQ-XFFZJAGNSA-N 277.707 2.300 10 50 CECA Cc1ccc(O)c(CNC2CCN([C@H]3CCOC3)CC2)c1 850395902 DQBJINDYADCSOX-INIZCTEOSA-N 290.407 2.044 10 50 CECA CCCn1nnnc1NCc1ccc(N2CCCC2)cc1 360714 CSHVZIOIMAGJDJ-UHFFFAOYSA-N 286.383 2.295 10 50 CECA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(F)c1 76050 UXEHGODNSYFXAI-GXDHUFHOSA-N 282.274 2.287 10 50 CECA COc1ccc2c3c1O[C@@H]1C[C@@H](O)CC[C@@]31CCN2C 936069129 STNBBMQRGYDCMX-WNMQOVRZSA-N 275.348 2.079 10 50 CECA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC)c1O 23281812 PURLTKMMOTYSKJ-ZDUSSCGKSA-N 293.363 2.318 10 50 CECA Cc1ccc(NCc2ccc(N3CCOCC3)cc2)nn1 32507844 CDBXLJKFIMTSLJ-UHFFFAOYSA-N 284.363 2.234 10 50 CECA CCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@H]21 4140574 LQFSYWYGZHWLIW-MISXGVKJSA-N 287.315 2.402 10 50 CECA CC(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O 4957484 CSWLPXALBXLJPS-UHFFFAOYSA-N 266.252 2.387 10 50 CECA CCOC(=O)[C@H]1CCCCN1Cc1cc(OC)ccc1O 4986118 HNNADVCKWVQSNB-CQSZACIVSA-N 293.363 2.318 10 50 CECA CN(C)c1ccc(C2N(O)[C@@H]3CCCC[C@H]3N2O)cc1 584904334 AODLHHZXIMVQJA-ZIAGYGMSSA-N 277.368 2.458 10 50 CECA CCN1C(=O)[C@H](C(=O)c2ccccc2)SC1=S 4705026 JLLAFMARDKIODB-JTQLQIEISA-N 265.359 2.118 10 50 CECA Nc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1 5479651 NRHZAVJNUJCQRL-UHFFFAOYSA-N 268.364 2.178 10 50 CECA CO[C@@]1(C)O[C@H](CN=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@]1(C)OC 72099163 VKZQUTPIKFBBMZ-IMSYWVGJSA-N 286.292 2.116 10 50 CECA O=C1NN=CC1=CNc1cc(Cl)cc(Cl)c1 2042436041 MYKQJXMXBZQSQX-UHFFFAOYSA-N 256.092 2.405 10 50 CECA CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S 4579109 BMTLYKHKIJKQDR-BJMVGYQFSA-N 279.342 2.246 10 50 CECA CN1CCc2cc(CN[C@@H]3CCCC[C@H]3O)ccc21 185167939 IZLBRRQLSXLIPW-GDBMZVCRSA-N 260.381 2.072 10 50 CECA COc1ccc(CCN2C(=O)[C@@H](C)SC2=S)cc1 585152505 UFZRZUYUVZRUJJ-SECBINFHSA-N 281.402 2.487 10 50 CECA COC1CCC(N(C)C(=O)Cc2ccc(N)cc2)CC1 225488413 QOIMYMYIIREBTC-UHFFFAOYSA-N 276.380 2.227 10 50 CECA Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 4531724 HCRZJJMWJHZYSK-UHFFFAOYSA-N 273.288 2.201 10 50 CECA CC(C)C[N@@]1C[C@@H]1COc1ccc2c(c1)CCN2C 1875378444 DATINCZGSRQLBU-KDOFPFPSSA-N 260.381 2.398 10 50 CECA COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O 4095655 UUNPIWCQMVNINR-UHFFFAOYSA-N 284.267 2.190 10 50 CECA biogenic,in-vitro COC(=O)c1ccc(O)c(CN(C)CC(C)(C)OC)c1 1775998196 BEYPDTCTBIEPNP-UHFFFAOYSA-N 281.352 2.036 10 50 CECA C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3 3848 AQTITSBNGSVQNZ-SNVBAGLBSA-N 295.342 2.284 10 50 CECA biogenic,in-vitro CN1C(=O)Cc2cc(-c3ccnc4c3ccn4C)cnc21 2356145703 SDAPDQMWRAAGET-UHFFFAOYSA-N 278.315 2.154 10 50 CECA CC(C)(C)OC(=O)N1CCN(c2ccc(CN)cc2)CC1 168873 TTXMFUXVXBAVIP-UHFFFAOYSA-N 291.395 2.202 10 50 CECA in-vitro Cc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 12639279 XZFCSMMJLMBYLE-RAXLEYEMSA-N 288.372 2.298 10 50 CECA CCO[C@H]1C[C@](O)(CNCc2cc(F)ccc2O)C1(C)C 188053637 LMKCZIOMDZTAGA-HOCLYGCPSA-N 297.370 2.187 10 50 CECA CCOC1CC(CC(=O)Nc2ccc(O)c(O)c2)C1 1775998559 FZMWRXRRWOHPQW-UHFFFAOYSA-N 265.309 2.242 10 50 CECA CCN1C(=O)/C(=C/C=C/c2ccco2)C(O)=NC1=S 88085 HVNYBVYQEWRZQQ-RVAGFXNCSA-N 276.317 2.323 10 50 CECA O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 3896824 ASDLSKCKYGVMAI-UHFFFAOYSA-N 252.225 2.160 10 50 CECA biogenic,in-vitro O=C1N=C(N2CCCC2)S/C1=C\c1cccc(O)c1 13547649 XCJJMQGMNVPOSZ-XFXZXTDPSA-N 274.345 2.458 10 50 CECA COC(=O)c1c(C)oc2ccc(O)c(CN(C)C)c12 4350674 YPXQUQZTVDLGSI-UHFFFAOYSA-N 263.293 2.295 10 50 CECA CCNC(=O)N1CC[C@H](N[C@H](CC)c2ccccc2O)C1 156731894 WIMAGYXLDZMBRB-GXTWGEPZSA-N 291.395 2.237 10 50 CECA CCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1 2857452 MUNDAJQJNPDHTH-LBPRGKRZSA-N 281.377 2.185 10 50 CECA O=C1N=C(O)/C(=C/c2ccc[nH]2)C(=O)N1Cc1ccco1 31829166 CLOBBBIBWVGRIY-XFFZJAGNSA-N 285.259 2.110 10 50 CECA Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12 19790451 UILBRGJXTHWQSN-UHFFFAOYSA-N 278.739 2.426 10 50 CECA Cc1ccc(O)c(CNC2CCN([C@@H]3CCOC3)CC2)c1 850395903 DQBJINDYADCSOX-MRXNPFEDSA-N 290.407 2.044 10 50 CECA Cc1nnc(SCC(=O)c2ccc(O)c(O)c2)s1 2869555 KVYCWDRIAHKWKZ-UHFFFAOYSA-N 282.346 2.233 10 50 CECA CCN(CC)Cc1cc([N+](=O)[O-])cc(NC(C)=O)c1O 96026570 ZXTGBMTTZIMIBA-UHFFFAOYSA-N 281.312 2.101 10 50 CECA CC[C@H](NC[C@]1(O)CCSC1)c1ccccc1O 156202853 YYGCFTIOPQMEHV-GXTWGEPZSA-N 267.394 2.301 10 50 CECA CC(=O)NC1=NC(=O)/C(=C/C=C\c2ccccc2)S1 34138255 JXCAUUVJLZNENL-CVNCVQKXSA-N 272.329 2.349 10 50 CECA Nc1ccc(N2C(=O)c3ccccc3C2=O)c(F)c1 43474093 BGEICEPSUTXHOR-UHFFFAOYSA-N 256.236 2.209 10 50 CECA CO[C@H](C)Cn1ccnc1-c1ccncc1-c1cnn(C)c1 2356158697 VXAHCYZWXLITAW-GFCCVEGCSA-N 297.362 2.381 10 50 CECA CC(C)(C)N1C(=O)NC(=O)/C(=C\c2cccs2)C1=O 459380 SIRGLBUMCOEGNW-VQHVLOKHSA-N 278.333 2.008 10 50 CECA Cc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 13548766 YSXOSCYMSSJZRP-UXBLZVDNSA-N 293.369 2.281 10 50 CECA CCO[C@@H]1C[C@@](O)(CNCc2cc(F)ccc2O)C1(C)C 188053658 LMKCZIOMDZTAGA-GDBMZVCRSA-N 297.370 2.187 10 50 CECA COc1ccc(N2CCC3(CC2)NCCc2[nH]cnc23)cc1 65460321 QUVHRBFCBVEEMQ-UHFFFAOYSA-N 298.390 2.060 10 50 CECA CN(C)c1ccc(/C=C/C=C2/SC(=N)NC2=O)cc1 16186335 FRVPVCWIBOJWQK-ZDHPXMGNSA-N 273.361 2.447 10 50 CECA O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 39111 XHEFDIBZLJXQHF-UHFFFAOYSA-N 286.239 2.282 10 50 CECA aggregator,biogenic,in-vivo CN(C)CCCN(CCCN(C)C)Cc1ccccc1O 2498755 FTSVGLSXPBPEQE-UHFFFAOYSA-N 293.455 2.098 10 50 CECA CC1=NN(c2ccccc2)C(=O)/C1=C\N1C[C@H](C)O[C@H](C)C1 4865745 KJYZBASWFCQAEB-CWKQIVPMSA-N 299.374 2.402 10 50 CECA CCOc1cccc(CN2CCC3(CCNCC3)C2)c1O 67840097 MVOWRTRVTHPJKS-UHFFFAOYSA-N 290.407 2.366 10 50 CECA CSc1ccc(/C=C2\SC(NO)=NC2=O)cc1 4038084 SIDFIPNVMXIWFL-TWGQIWQCSA-N 266.347 2.358 10 50 CECA O=C(NCCc1ccsc1)c1cccc(O)c1O 126303233 RYQWJTPJHPGZDI-UHFFFAOYSA-N 263.318 2.132 10 50 CECA COC(=O)c1sc2ccc([N+](=O)[O-])cc2c1O 34475824 GYYAQCMJASDSIH-UHFFFAOYSA-N 253.235 2.302 10 50 CECA COC(=O)c1cc(CN2CCc3cc(OC)ccc32)c[nH]1 127688943 RMUHAZKMBAPPAY-UHFFFAOYSA-N 286.331 2.373 10 50 CECA C[C@@H](C(=O)O)N(C)Cc1cc(Cl)cc(F)c1O 819889498 ROTVJWDZLKLKTH-LURJTMIESA-N 261.680 2.090 10 50 CECA O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)c(O)c1 13756545 AQSPRXUPUNFHEL-JLHYYAGUSA-N 296.326 2.223 10 50 CECA CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O 5041716 YZOBANKTZOTPAC-UHFFFAOYSA-N 261.321 2.431 10 50 CECA COc1cccc(CN(Cc2nccn2C)C2CC2)c1O 65500658 ZGYOBFXXIDWVDJ-UHFFFAOYSA-N 287.363 2.299 10 50 CECA CN(Cc1cccs1)c1ccc(CNCCO)cc1 824081199 TXNRRJRTNBNSSF-UHFFFAOYSA-N 276.405 2.466 10 50 CECA Nc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1 317144 PIIAIXAFYWQIBJ-UHFFFAOYSA-N 294.318 2.078 10 50 CECA CC[C@@H](NCC1(CO)CCOCC1)c1ccccc1O 186294005 OPCWXSJZFACPPP-CQSZACIVSA-N 279.380 2.222 10 50 CECA OCc1cccc(CNCc2ccc3c(c2)CCO3)c1 222110383 MDEOGHDKPJINTG-UHFFFAOYSA-N 269.344 2.404 10 50 CECA CC(C)(C)N1C(=O)NC(=O)/C(=C/c2cccs2)C1=O 5092062 SIRGLBUMCOEGNW-CLFYSBASSA-N 278.333 2.008 10 50 CECA CC1=NN(c2ccccc2)C(=O)/C1=C\N1C[C@H](C)O[C@@H](C)C1 1137553 KJYZBASWFCQAEB-NSLPOSAJSA-N 299.374 2.402 10 50 CECA [N-]=[N+]=NCCNC(=O)c1ccc(-c2ccccn2)nc1 1875298920 RXVOOXGQQHNIRE-UHFFFAOYSA-N 268.280 2.184 10 50 CECA CCN1C(=O)/C(=C\c2ccccn2)SC1=S 5017971 MNWKVEIZMVREIO-VQHVLOKHSA-N 250.348 2.303 10 50 CECA Cn1cccc1/C=C1\N=C(c2ccccc2)OC1=O 356596 PUBBUIFJKHKIAD-RAXLEYEMSA-N 252.273 2.370 10 50 CECA CN1CCC(NCc2ccc(Br)cc2O)CC1 691488986 POZQOSZVEWNMOL-UHFFFAOYSA-N 299.212 2.339 10 50 CECA CC(C)[C@@H]1Nc2ccc(S(N)(=O)=O)cc2[C@@H]2C=CC[C@H]12 12382065 QAPGNKVYTHSMMC-XUJVJEKNSA-N 292.404 2.444 10 50 CECA CC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1 61860 QFHDZXBCJFKYRI-UHFFFAOYSA-N 271.272 2.387 10 50 CECA CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3 1264380 IMYUKKJOLAHMQD-UHFFFAOYSA-N 259.305 2.049 10 50 CECA Cn1ccc2c(-c3cncc(C(=O)O)c3)ccnc21 77303385 SACKAJXMMCXNQH-UHFFFAOYSA-N 253.261 2.334 10 50 CECA Cc1nn(C)c(C)c1CNCc1ccc2c(c1)CCO2 111363479 DZMDSOMQRLVRNG-UHFFFAOYSA-N 271.364 2.262 10 50 CECA CCn1c(=O)[nH]c2ccc3c(c21)C(=O)c1ccccc1C3=O 4662065 PAWXONRBXDAKFX-UHFFFAOYSA-N 292.294 2.125 10 50 CECA O=C1N=C(S)S/C1=C/c1ccc(C(=O)O)cc1 2536916 CEGWYNRNQDQLNJ-VMPITWQZSA-N 265.315 2.285 10 50 CECA Cn1c(-c2ccccc2)cnc1SCc1c[nH]nn1 253426347 STEFBJGJCCBAKP-UHFFFAOYSA-N 271.349 2.498 10 50 CECA C[C@H](CN1CCCCC1)N(C=O)Cc1cc(F)ccc1O 1875325297 LFQTWGHIVBNIEH-CYBMUJFWSA-N 294.370 2.364 10 50 CECA CN1CCN(c2cccc(Nc3ccc(N)cn3)c2)C1=O 2356144138 KQLXVRYNPOYOKP-UHFFFAOYSA-N 283.335 2.279 10 50 CECA CC(C)CNC(=O)C1CCN(Cc2ccccc2O)CC1 4725476 AYMZDIFTCINUMI-UHFFFAOYSA-N 290.407 2.376 10 50 CECA CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)SC1=S 5201311 CLWLYALISAAAPE-FNORWQNLSA-N 284.318 2.409 10 50 CECA [N-]=[N+]=NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 95495913 SUJMFLJVDMBGEB-JTQLQIEISA-N 278.268 2.066 10 50 CECA CCN1CCC[C@@H]1CNCc1ccc(N(C)C)cc1 22936674 QOOKLBJZERZBCI-MRXNPFEDSA-N 261.413 2.327 10 50 CECA Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O 4098705 IRZTUXPRIUZXMP-UHFFFAOYSA-N 254.241 2.182 10 50 CECA biogenic,in-vitro O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1 53750 OANYBHUUBYIOSA-GXDHUFHOSA-N 282.274 2.287 10 50 CECA COC(=O)c1ccc2sc(C(=O)OC)c(O)c2c1 44126921 CBDXKMLYLQNSMO-UHFFFAOYSA-N 266.274 2.180 10 50 CECA O=S(=O)(Nc1ccc(O)cc1)c1ccc(F)cc1 239836 BJEZQBZYTAKYBC-UHFFFAOYSA-N 267.281 2.332 10 50 CECA Cc1ccc(/C=C2/SC(=S)N(CO)C2=O)cc1 2893199 MKYARKVCIKGFFZ-UXBLZVDNSA-N 265.359 2.146 10 50 CECA O=C1N=C(O)/C(=C/c2ccc(Br)cc2)C(=O)N1 17027190 CQEQIOMGDJRDII-UHFFFAOYSA-N 295.092 2.039 10 50 CECA COc1ccc2c3c1O[C@@H]1C[C@H](O)CC[C@@]31CCN2C 936069130 STNBBMQRGYDCMX-ZXIHIIQKSA-N 275.348 2.079 10 50 CECA CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 2573270 MAHHEUJIITYGOD-WDMOLILDSA-N 257.289 2.428 10 50 CECA CC1(C)OC[C@@H]2C[C@@]21NCc1cc(F)ccc1O 529643990 LFPCWFJROPCPDE-IINYFYTJSA-N 251.301 2.188 10 50 CECA CCN(CC)c1ccc(CN2CCC(O)CC2)cc1 4980807 ZYUZBACJPKFZJI-UHFFFAOYSA-N 262.397 2.490 10 50 CECA O=S(=O)(Nc1ccccc1)c1cccc2nonc12 6706476 JSKQJULRQVVHSS-UHFFFAOYSA-N 275.289 2.024 10 50 CECA CCc1ncnc(NCCc2ccc(O)c(O)c2)c1F 271201366 QCWDJALLHKRRGF-UHFFFAOYSA-N 277.299 2.244 10 50 CECA Cc1c([N+](=O)[O-])ccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4237755 KXGBLGQACSLGDU-RWEMILLDSA-N 274.276 2.442 10 50 CECA C=CC(=O)NCc1cc(Cl)c2cccnc2c1O 1875376526 ZTQDFARVJYAJHY-UHFFFAOYSA-N 262.696 2.396 10 50 CECA Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 19735977 FFTSAKMFNTZBBI-UHFFFAOYSA-N 256.261 2.219 10 50 CECA CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)SC1=S 4997295 RSDAIFDMYJJCDQ-GQCTYLIASA-N 270.291 2.019 10 50 CECA COC(=O)/C=C1\SC(Nc2ccc(C)c(C)c2)=NC1=O 9043836 KFAVTDOSAUSJRK-XFFZJAGNSA-N 290.344 2.402 10 50 CECA [N-]=[N+]=NCc1ccccc1C(=O)N1CCC[C@@H]1C(=O)O 1535543739 RLULKEYNIXGAJW-LLVKDONJSA-N 274.280 2.186 10 50 CECA COc1cccc(O)c1[C@H](C)N[C@@H]1C[C@@H](O)C1(C)C 1615588550 RIHPGNDBJMEOMT-ZWKOPEQDSA-N 265.353 2.211 10 50 CECA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1 4473804 SBMGYJWFXRUVER-JYRVWZFOSA-N 296.282 2.254 10 50 CECA COc1ccccc1[C@@H](Nn1cnnc1)c1ccccc1O 1882127 RLKXFLDSRYBZFH-INIZCTEOSA-N 296.330 2.325 10 50 CECA CN1C(=O)N=C(O)/C(=C/c2c[nH]c3ccccc23)C1=O 8996058 QLGAVODOGKVSAF-POHAHGRESA-N 269.260 2.100 10 50 CECA CC1=NN(c2ccccc2)C(=O)/C1=C\NC[C@H]1CCCO1 13497041 QSKSPEPIXLIIFQ-ADVGAGMGSA-N 285.347 2.062 10 50 CECA CN1C(=O)/C(=C\Nc2cccc(O)c2)SC1=S 4064629 PONVMDOSRBCCDR-RMKNXTFCSA-N 266.347 2.136 10 50 CECA C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(N(C)C)cc1 19771280 MPRIAAOPFCHYIG-RHSMWYFYSA-N 273.424 2.421 10 50 CECA CC(C)Cc1nc(=NCc2ccc(O)cc2O)s[nH]1 408524576 VUMQJHHIQABSJO-UHFFFAOYSA-N 279.365 2.182 10 50 CECA CCOC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 264079 FCVYPYOZLCQMSK-UHFFFAOYSA-N 291.376 2.043 10 50 CECA COc1ccc(N2CC3(C2)CN(c2nccs2)C3)cc1 2356134701 YLSUAJGQHHRXHD-UHFFFAOYSA-N 287.388 2.478 10 50 CECA COc1cccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c1O 22018152 KQMPYPWFWHDARF-DUVNUKRYSA-N 277.364 2.357 10 50 CECA O=C(O)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@@H]12 4237801 FVGRNYLHBYNHAI-SBMIAAHKSA-N 260.249 2.133 10 50 CECA in-vitro O=C(O)c1ccc([N+](=O)[O-])c2c1NC[C@H]1CC=C[C@@H]21 3684685 GKTXCAVWZLTBSG-HTQZYQBOSA-N 260.249 2.378 10 50 CECA CCCCN1C(=O)NC(=O)/C(=C/c2ccc(C)s2)C1=O 4865549 WVWXZUBFMBZZTC-FLIBITNWSA-N 292.360 2.318 10 50 CECA O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1 26262244 QOWABIXYAFJMQE-VQHVLOKHSA-N 283.327 2.470 10 50 CECA COCc1cc(C)nc2sc(C(=O)OC)c(N)c12 79366 SZGVOSLMLBHQDE-UHFFFAOYSA-N 266.322 2.120 10 50 CECA Cc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)o1 1803624 JDZVWSRSJLGWJK-VYVBZAQUSA-N 297.357 2.262 10 50 CECA N=C1Nc2nc3ccccc3n2[C@H](c2ccccc2O)N1 530932 IOMOCKOZFKEAHD-CYBMUJFWSA-N 279.303 2.239 10 50 CECA CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)ncnc21 114741790 CPGIWDOJHYCMRW-UHFFFAOYSA-N 299.334 2.368 10 50 CECA in-vitro CN(C)c1ccc(/C=C/CN2CCC[C@@H](CO)C2)cc1 23281935 CDLRPPSSZILQDG-LLCTXKFZSA-N 274.408 2.470 10 50 CECA CC(=O)NC1=NC(=O)/C(=C\c2cn(C)c3ccccc23)S1 5789477 TXPWZENFAKNPPD-NTUHNPAUSA-N 299.355 2.285 10 50 CECA Oc1cc2c(cc1CN1CCO[C@@H]3CCCC[C@H]31)OCO2 230118766 XKWKAHISKDRAAC-TZMCWYRMSA-N 291.347 2.264 10 50 CECA Oc1cccc(O)c1CNc1ncnc2c1CCCC2 952995017 AIORBUYSMMYORE-UHFFFAOYSA-N 271.320 2.379 10 50 CECA O=C(O)[C@@H]1CS[C@H](c2cc(Cl)cc(Cl)c2O)N1 87628 ARUVJGDFRGFHKM-IONNQARKSA-N 294.159 2.487 10 50 CECA CCOC(=O)c1sc2nccc(N(C)C)c2c1N 4170755 KCQNWVUBPWKXLK-UHFFFAOYSA-N 265.338 2.121 10 50 CECA CN(C)c1ccc(/C=C2/CSC(=S)NC2=O)cc1 33286852 JJIHTWZCDRSIKT-YFHOEESVSA-N 278.402 2.284 10 50 CECA CC[C@H](NC(=O)/C=C/CN(C)C)c1ccccc1O 1875375861 QFBAIJUFVKHSDY-RSPDNQDQSA-N 262.353 2.077 10 50 CECA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)c1 227217 ASCRBSLPCXJPOT-UKTHLTGXSA-N 296.282 2.254 10 50 CECA O=C(O)[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@H]2C=CC[C@@H]12 4237741 MUJMYRTUDRUYBU-GMEUVTARSA-N 260.249 2.133 10 50 CECA Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1 100162044 NVXCLYGKQCPNHY-UHFFFAOYSA-N 279.267 2.266 10 50 CECA Oc1cc(Br)ccc1CNC[C@H]1CCOC1 691427295 CLMWTPMHEFHXRW-SECBINFHSA-N 286.169 2.281 10 50 CECA COc1cccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c1O 43157570 KQMPYPWFWHDARF-INWMFGNUSA-N 277.364 2.357 10 50 CECA CC1(C)C[C@@H](NC(=O)c2cc(O)cs2)CCO1 408513653 GOWXCXBLZFOYRG-QMMMGPOBSA-N 255.339 2.141 10 50 CECA O=C1NN=CC1=CNc1cccc(C(F)(F)F)c1 2042436059 YVCHBFPVMREYHP-UHFFFAOYSA-N 255.199 2.117 10 50 CECA Cc1c(C)c(O)c2c(c1O)C(=O)c1ccccc1C2=O 4529082 UEIREGKJDNBMLZ-UHFFFAOYSA-N 268.268 2.490 10 50 CECA O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1 13111200 RDOQLHWONRTDRP-NQDFZQDQSA-N 298.273 2.436 10 50 CECA aggregator O=C1N=C(N2CCOCC2)SC1=C1CCCCC1 457698 YKSZHMULRQQFAV-UHFFFAOYSA-N 266.366 2.166 10 50 CECA C[C@H](C(=O)O)N(C)Cc1cc(Cl)cc(F)c1O 819889499 ROTVJWDZLKLKTH-ZCFIWIBFSA-N 261.680 2.090 10 50 CECA O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 58117 SBHXYTNGIZCORC-ZDUSSCGKSA-N 288.255 2.216 10 50 CECA metabolite,world Cc1oc2ccc(O)c(CN3CCOCC3)c2c1[C@H](C)O 20028426 BNHAMFHGPKZTNM-JTQLQIEISA-N 291.347 2.332 10 50 CECA CC(C)(C)OC(=O)N[C@H](CCCCN=[N+]=[N-])C(=O)O 38528733 SKRPDWWWUARZIW-MRVPVSSYSA-N 272.305 2.445 10 50 CECA CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1 1857622845 JJRVRELEASDUMY-UHFFFAOYSA-N 264.375 2.241 10 50 CECA CNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O 3898664 FNTSHBHJZQRXCT-UHFFFAOYSA-N 281.267 2.202 10 50 CECA CC1(C)OC(=O)C(=C/C=C/c2ccccc2)C(=O)O1 1390822 WYTKQBHTNPYWEO-RMKNXTFCSA-N 258.273 2.462 10 50 CECA CCSC[C@@H](C)N(C)C(=O)Cc1ccc(N)cc1 170677885 GMDUGGQBYQBSPE-LLVKDONJSA-N 266.410 2.411 10 50 CECA Cc1nn(C)c(C)c1-c1c(O)c(=O)n(C)c2ccccc12 526052618 WGYSHQDHAFCTMK-UHFFFAOYSA-N 283.331 2.261 10 50 CECA COc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 12381300 UUWCTXZCJRDBGQ-UHFFFAOYSA-N 276.380 2.390 10 50 CECA [N-]=[N+]=NCc1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)cc1 952964907 YAJCAINSRWPLGC-LLVKDONJSA-N 274.280 2.044 10 50 CECA Cc1ncsc1CN(C)C(=O)c1cccc(O)c1O 126422648 RTXWCFBQMSKRHX-UHFFFAOYSA-N 278.333 2.135 10 50 CECA C[C@H](C(=O)O)n1cc(-c2ccnc3c2ccn3C)cn1 72138792 ORYXAVPUIUIXPA-SECBINFHSA-N 270.292 2.082 10 50 CECA COc1cc(N(C)Cc2nnc(C)o2)cc(OC)c1OC 125713267 XCEXUXFEBKSNGJ-UHFFFAOYSA-N 293.323 2.040 10 50 CECA O=C(COc1ccccc1)c1ccc(O)c(O)c1O 302126 KNBIPKBLHVRQPL-UHFFFAOYSA-N 260.245 2.065 10 50 CECA CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1O 2585836 KWISQTDJMMIQCM-SNVBAGLBSA-N 281.308 2.433 10 50 CECA Cc1ccc(S(=O)(=O)N(C)c2ccc(N)cc2)cc1 318464 HQIYUJRVUMPNNL-UHFFFAOYSA-N 276.361 2.402 10 50 CECA CCc1nsc(NCc2c(O)cccc2O)n1 952877439 QBTLPFLNUQHFHM-UHFFFAOYSA-N 251.311 2.124 10 50 CECA CN(CCc1ccccc1)C(=O)Cc1ccc(O)c(O)c1 1857530239 NMZFVDRYIIMTTA-UHFFFAOYSA-N 285.343 2.341 10 50 CECA CCOc1cc(N2CC=C(c3cccnc3)C2)nc(C)n1 1616030985 DPJAKFDOJDVGJV-UHFFFAOYSA-N 282.347 2.482 10 50 CECA O=C1NC2(CCCC2)C(=O)N1CCSc1nccs1 118612518 LPYWCBXPBTWIKG-UHFFFAOYSA-N 297.405 2.100 10 50 CECA CCN(CC)c1ccc(CN2CCN(C)CC2)cc1 22586491 XQXDNBIXVUTJBX-UHFFFAOYSA-N 261.413 2.280 10 50 CECA CCSc1nc2ccc(O)c(CN3CCOCC3)c2[nH]1 584904460 CUSQWYKEGPMFAC-UHFFFAOYSA-N 293.392 2.213 10 50 CECA COc1cc(C(=O)O)ccc1OCCCN=[N+]=[N-] 306147555 VTXBERAIBRCEHU-UHFFFAOYSA-N 251.242 2.473 10 50 CECA CN1CCN(Cc2c(O)ccc3ccccc23)CC1 19865127 KMTKDXVCTVEGRZ-UHFFFAOYSA-N 256.349 2.293 10 50 CECA CC(C)([N+](=O)[O-])/[N+](O)=N/c1nonc1NC1CCCCC1 225421968 WLJIWYPFFRSPEN-UHFFFAOYSA-N 299.311 2.312 10 50 CECA CC1(C)OC[C@H]2C[C@]21NCc1cc(F)ccc1O 529643992 LFPCWFJROPCPDE-YGRLFVJLSA-N 251.301 2.188 10 50 CECA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 169306397 QLBLLPHHKLJIQF-GYSYKLTISA-N 272.304 2.183 10 50 CECA COc1cccc(C(=O)Nc2ccc(O)cc2C(=O)O)c1 4833719 SGWNAKNYHCYLMJ-UHFFFAOYSA-N 287.271 2.351 10 50 CECA CC[C@H](NCC1(CO)CCOCC1)c1ccccc1O 186293989 OPCWXSJZFACPPP-AWEZNQCLSA-N 279.380 2.222 10 50 CECA Cc1c(C(=O)NC[C@@H]2CCOC2)n(C)c2ccc(F)cc12 426597327 ZWJIXUTUCOWVFW-NSHDSACASA-N 290.338 2.392 10 50 CECA NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O 3787668 SUHGRZPINGKYNV-GJZGRUSLSA-N 271.316 2.412 10 50 CECA in-vivo Nc1ccc(Cn2cc(Br)cn2)cc1 373391 TYMZRXDYBWFGIG-UHFFFAOYSA-N 252.115 2.276 10 50 CECA COc1ccc(N2CCNC[C@@H]2C(F)(F)F)cc1 220955281 RVNFWTIZMUVBAD-LLVKDONJSA-N 260.259 2.036 10 50 CECA Nc1ccc(Cc2ncnn2CC(F)(F)F)cc1 670449220 AKPMHBBPYLINNT-UHFFFAOYSA-N 256.231 2.013 10 50 CECA COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O 4104846 NTBUBTCXACOEEC-UHFFFAOYSA-N 268.268 2.485 10 50 CECA biogenic,in-vitro O=C1N=C(N2CCOCC2)S/C1=C/c1cccs1 62347 KIXBNLUJUHXGFK-CSKARUKUSA-N 280.374 2.051 10 50 CECA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(C)cc1 13576313 JMVZXJRBRQCROS-LCYFTJDESA-N 271.316 2.297 10 50 CECA Cc1cnccc1N1C(=O)CN(Cc2ccccc2O)C1=O 1123455697 CZHHCTXJVWIVBQ-UHFFFAOYSA-N 297.314 2.064 10 50 CECA Cc1ccc(C(=O)N[C@H](C)Cc2ccc(O)c(O)c2)n1C 170599393 DWKXEVKNGIXLOY-SNVBAGLBSA-N 288.347 2.106 10 50 CECA O=C1NC(=S)N=C(O)/C1=C\c1c(O)ccc2ccccc12 13081282 HQKYMVHLBNIESB-UHFFFAOYSA-N 298.323 2.300 10 50 CECA O=C(O)CCN1C(=O)/C(=C/c2cccs2)SC1=S 1793558 CUASGFQGSJQCIZ-VURMDHGXSA-N 299.398 2.424 10 50 CECA CC1(C)OC(=O)C(=Cc2ccccc2F)C(=O)O1 119007 AGFHYOYOMHKHSM-UHFFFAOYSA-N 250.225 2.045 10 50 CECA biogenic CC(C)(C)OC(=O)NCCOc1ccc(N)cc1 32107553 IBXPLCWUDLAXJC-UHFFFAOYSA-N 252.314 2.172 10 50 CECA in-vitro O=C(/C=C/c1ccc(O)c(O)c1)N1[C@H]2CC[C@H]1CC1(C2)N=N1 1775998631 FLCCXWUYIUYXLS-AQZGPHHMSA-N 299.330 2.427 10 50 CECA O=C(O)CN1C(=O)/C(=C\c2cccs2)SC1=S 966926 CEIMGRLZNNVXBO-QPJJXVBHSA-N 285.371 2.034 10 50 CECA CN(C)c1ccc(/C=C/CN2CCC[C@H](CO)C2)cc1 23281937 CDLRPPSSZILQDG-WMHVBEDNSA-N 274.408 2.470 10 50 CECA COc1cccc(O)c1[C@H](C)N[C@@H]1C[C@H](O)C1(C)C 1615588542 RIHPGNDBJMEOMT-BIMULSAOSA-N 265.353 2.211 10 50 CECA Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 188417 FPSRUFWSIDRGBT-UHFFFAOYSA-N 252.273 2.065 10 50 CECA in-vitro Cc1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1C 2952308 ZIAKVJNCMCSJLI-NTEUORMPSA-N 282.299 2.358 10 50 CECA CCN1C(=O)/C(=C\c2cccc(O)c2)C(C(=O)OC)=C1C 113046 VOSXUWZXVGBMNR-LCYFTJDESA-N 287.315 2.085 10 50 CECA O=C1N=C(S)S/C1=C/c1ccccc1C(=O)O 2536915 SGVBAFTXLZKMIP-VMPITWQZSA-N 265.315 2.285 10 50 CECA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccnc1 225849510 LMQRZRZRAZPVAA-OAHLLOKOSA-N 281.315 2.485 10 50 CECA Oc1cc(Br)ccc1CNC[C@@H]1CCOC1 691427296 CLMWTPMHEFHXRW-VIFPVBQESA-N 286.169 2.281 10 50 CECA CCc1nsc(NCc2cccc(O)c2O)n1 952992964 UBYGTKJDDXYNSY-UHFFFAOYSA-N 251.311 2.124 10 50 CECA CCOCCCNC(=O)CCCc1ccc(N)cc1 45027575 AAAHBQKLLADZDS-UHFFFAOYSA-N 264.369 2.134 10 50 CECA Cc1cnc([C@@H](C)CNC(=O)c2cccc(O)c2O)s1 193163055 DGHUKEROHNYRRQ-QMMMGPOBSA-N 292.360 2.396 10 50 CECA OC1=NC(=S)S/C1=C/c1cccc(O)c1O 2536920 NLLGSRAFJAIEKU-QPJJXVBHSA-N 253.304 2.427 10 50 CECA CCN1C(=O)/C(=C\c2cccnc2)SC1=S 4508931 BXVWDRQDNRGBSS-RMKNXTFCSA-N 250.348 2.303 10 50 CECA CCN1C(=O)/C(=C/c2nc(C)c(C)[nH]2)SC1=S 585135890 HNWMDYHXZVCZME-YVMONPNESA-N 267.379 2.248 10 50 CECA Cc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)o1 1208783 OMERKMAXFIVYNH-RMKNXTFCSA-N 297.357 2.264 10 50 CECA COn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 1547138367 JRHRCEPCVQGBED-UHFFFAOYSA-N 277.279 2.271 10 50 CECA C[C@@H](NC(=O)CN1CCCCCC1)c1ccccc1O 952968343 GKOXRTBCLXDICI-CYBMUJFWSA-N 276.380 2.445 10 50 CECA COC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 4602081 TYCJVBWFKORJAZ-JXMROGBWSA-N 293.369 2.304 10 50 CECA C[C@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3 3780364 AQTITSBNGSVQNZ-JTQLQIEISA-N 295.342 2.284 10 50 CECA biogenic,in-vitro CCn1cc(/C=C2/C(=O)NC(=S)N=C2O)c2ccccc21 9089677 MXDPMCMBRZFDMJ-UHFFFAOYSA-N 299.355 2.416 10 50 CECA Cc1nc(C)c(C)c(NCc2cc(O)ccc2O)n1 1559270054 ANLNGYVTVOVDCY-UHFFFAOYSA-N 259.309 2.425 10 50 CECA CN1CCCN(C/C=C/c2ccc(N(C)C)cc2)CC1 19634775 BNPXLCSWCWTWIM-GQCTYLIASA-N 273.424 2.403 10 50 CECA Cc1c(CNC2CC(CC(N)=O)C2)n(C)c2ccccc12 1179566157 AOGVFLOBNMHEBI-UHFFFAOYSA-N 285.391 2.230 10 50 CECA Oc1cccc(O)c1CNc1ccnc(C2CC2)n1 1615001890 HQIDDDQVNIRFCC-UHFFFAOYSA-N 257.293 2.377 10 50 CECA COc1ccc(CCN2C(=O)CSC2=S)cc1OC 1045045 LZSZXGHWVPFNKT-UHFFFAOYSA-N 297.401 2.107 10 50 CECA CCN1C(=O)/C(=C\c2ccnn2CC)SC1=S 2787502 OBKBUEGVYMVKQU-VQHVLOKHSA-N 267.379 2.124 10 50 CECA O=C(c1cccc(O)c1O)N1CCc2c(F)cccc21 193164221 KHWHAHXNBLTEBK-UHFFFAOYSA-N 273.263 2.440 10 50 CECA CCOC(=O)c1ccc(Br)c(O)c1O 98179116 PSZXIAXXYJBWNW-UHFFFAOYSA-N 261.071 2.037 10 50 CECA in-vitro Nc1ccc(OCc2nc3ccccc3n2CC(=O)O)cc1 6705404 GEDABFROMJJUOC-UHFFFAOYSA-N 297.314 2.282 10 50 CECA CC(C)[C@@H]1Nc2ccc(S(N)(=O)=O)cc2[C@@H]2C=CC[C@@H]12 12382063 QAPGNKVYTHSMMC-JMSVASOKSA-N 292.404 2.444 10 50 CECA O=C(O)c1ccc([N+](=O)[O-])c2c1NC[C@@H]1CC=C[C@H]21 229454 GKTXCAVWZLTBSG-YUMQZZPRSA-N 260.249 2.378 10 50 CECA CC1(C)OC[C@H]2C[C@@]21NCc1cc(F)ccc1O 529643991 LFPCWFJROPCPDE-QMTHXVAHSA-N 251.301 2.188 10 50 CECA Nc1sccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 6829121 WWOOQXHYOSNLTO-UHFFFAOYSA-N 263.278 2.491 10 50 CECA O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-] 3884568 PMOCDYOEOUEPAN-UHFFFAOYSA-N 297.222 2.068 10 50 CECA in-vitro CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC)c1O 23281814 PURLTKMMOTYSKJ-CYBMUJFWSA-N 293.363 2.318 10 50 CECA Cc1ccccc1NS(=O)(=O)c1cccc2nonc12 5392747 FXZYHKONSVVMGW-UHFFFAOYSA-N 289.316 2.332 10 50 CECA CCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12 4003809 LQFSYWYGZHWLIW-UHIISALHSA-N 287.315 2.402 10 50 CECA CNCC(=O)N[C@H](C)c1ccc(N2CCCCC2)cc1 71752509 UMEJABIAYQRBSK-CYBMUJFWSA-N 275.396 2.074 10 50 CECA CC(C)[C@@H]1Nc2ccc(S(N)(=O)=O)cc2[C@H]2C=CC[C@H]21 3684674 QAPGNKVYTHSMMC-ZOWXZIJZSA-N 292.404 2.444 10 50 CECA Cc1csc([C@H](C)CNC(=O)c2cccc(O)c2O)n1 193162264 ODKUXTPPPUESAP-MRVPVSSYSA-N 292.360 2.396 10 50 CECA O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1O 13602760 ILHRMOKBPRPPSM-XFXZXTDPSA-N 274.345 2.458 10 50 CECA Cc1ccc(O)c([C@@H](C(=O)O)N2Cc3ccccc3C2=O)c1 2356139582 SXRILUWPEFDQCD-HNNXBMFYSA-N 297.310 2.482 10 50 CECA COC(=O)c1sc2cc(OC)c(OC)cc2c1O 44125966 SLAYEFBZLFTJKJ-UHFFFAOYSA-N 268.290 2.411 10 50 CECA Oc1ccccc1C1N(O)[C@@H]2CCCC[C@H]2N1O 239347267 MOXOCYOVIGSOIX-GHMZBOCLSA-N 250.298 2.098 10 50 CECA Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 904309 WWAUNMJQFAJHAD-UHFFFAOYSA-N 287.388 2.293 10 50 CECA CCN(CC)c1ccc(CN2CCC(C(N)=O)CC2)cc1 757285 JEIXXDFAPWIRFB-UHFFFAOYSA-N 289.423 2.230 10 50 CECA Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1 21300104 WZIJMPVPOMTRNM-UHFFFAOYSA-N 269.348 2.301 10 50 CECA in-vitro COC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S 5101355 FPFFITPBSGDLSN-VMPITWQZSA-N 299.398 2.122 10 50 CECA COc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 12382079 DTIUYJPIZVVHFB-UHFFFAOYSA-N 276.380 2.390 10 50 CECA CN(C)c1ncccc1CNCc1ccc2c(c1)CCO2 12760388 UYCDDMMNAFLCAK-UHFFFAOYSA-N 283.375 2.372 10 50 CECA Cc1noc(C2CCN(Cc3ccccc3O)CC2)n1 179562743 KEDOLKLVNYPETB-UHFFFAOYSA-N 273.336 2.463 10 50 CECA CC1=NN(c2ccccc2)C(=O)/C1=C(/N)N1CCC(C)CC1 170602616 DVNHJEZIAQDZQY-NXVVXOECSA-N 298.390 2.311 10 50 CECA CNCC(=O)N[C@@H](C)c1ccc(N2CCCCC2)cc1 71752508 UMEJABIAYQRBSK-ZDUSSCGKSA-N 275.396 2.074 10 50 CECA O=C(CC1=CCCCC1)NC[C@@H](O)c1ccc(O)c(O)c1 1875319632 LBDBVSLNPKWJLB-OAHLLOKOSA-N 291.347 2.138 10 50 CECA O=[N+]([O-])c1cc2c(cc1N1CCCCC1)OCO2 4710035 UYXXFFMJBRYBKF-UHFFFAOYSA-N 250.254 2.314 10 50 CECA CCOc1cccc(CN2CCN3CCC[C@H]3[C@H]2C)c1O 584904423 WDHXEPFBIHEADJ-HIFRSBDPSA-N 290.407 2.459 10 50 CECA N=C1/C(=C\c2c[nH]c3ccccc23)C(=O)N=C2SC=NN12 18324273 UQUWWAURWOUQNC-UAMACOCHSA-N 295.327 2.417 10 50 CECA Cc1cc(CC2=NC(=S)NC2=O)c(C)n1-c1ccccc1 252550349 SKTAENDARKZJRW-UHFFFAOYSA-N 297.383 2.492 10 50 CECA CCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@@H]12 12956165 LQFSYWYGZHWLIW-JTNHKYCSSA-N 287.315 2.402 10 50 CECA Nc1ccc(OCCOCCOc2ccc(N)cc2)cc1 1669792 ZPFOBIGQVVIRGT-UHFFFAOYSA-N 288.347 2.325 10 50 CECA CCOC(=O)C1=C(C)Nc2ccccc2[S@]1=O 1402887 LICNNHIUDKUNBE-KRWDZBQOSA-N 251.307 2.014 10 50 CECA COc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 288850 MJYYJIVICPHMMJ-UHFFFAOYSA-N 279.317 2.202 10 50 CECA C[C@H](C(=O)O)N1C(=O)/C(=C/c2cccs2)SC1=S 1800325 OPCTXYOBPGILAL-ZQOTZMJXSA-N 299.398 2.422 10 50 CECA COc1ccc(N2CCN(Cc3c[nH]cn3)[C@H](C)C2)cc1 72153100 DSZONWYKOOKTDK-CYBMUJFWSA-N 286.379 2.129 10 50 CECA Cc1cccc(O)c1CN[C@H]1CCC[C@H](S(C)(=O)=O)C1 606445383 COIWCSHGOACOKG-STQMWFEESA-N 297.420 2.146 10 50 CECA OC[C@@H](Cc1ccccc1)NCc1cc(F)ccc1O 154779731 WSQQFKVPCZVRKK-OAHLLOKOSA-N 275.323 2.225 10 50 CECA Cc1ccsc1/C=C1\SC(N2CCOCC2)=NC1=O 13114130 KZNUVOHTMZRUNU-FLIBITNWSA-N 294.401 2.359 10 50 CECA C[C@@H]1CNc2cc(O)c3c(c2N1)C(=O)c1ccccc1C3=O 230510028 ZYQOBCBIJMEPJF-MRVPVSSYSA-N 294.310 2.394 10 50 CECA CON1CCC(N[C@@H](C)c2cc(F)ccc2O)CC1 585087395 RLMRIRQJBGIRKX-JTQLQIEISA-N 268.332 2.208 10 50 CECA CC(=O)NC1=NC(=O)/C(=C\C=Cc2ccccc2)S1 1857666647 JXCAUUVJLZNENL-XDNRJUBLSA-N 272.329 2.349 10 50 CECA Cc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O 13987412 FORHIZHMGLXTOV-RAXLEYEMSA-N 288.372 2.298 10 50 CECA Nc1ccc(OS(=O)(=O)c2ccc(Cl)c(N)c2)cc1 1926440 COMDKLMEFBOYIJ-UHFFFAOYSA-N 298.751 2.272 10 50 CECA Cc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4237775 QQKLDEHQBYNOBZ-RWEMILLDSA-N 274.276 2.442 10 50 CECA Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(F)cc1 443515 GJSRLJGGQRYSNH-RIYZIHGNSA-N 299.305 2.414 10 50 CECA Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c1 1857666427 ASCRBSLPCXJPOT-UHFFFAOYSA-N 296.282 2.254 10 50 CECA C[C@H](NCc1ccc2c(c1)CCO2)[C@H]1COC(C)(C)O1 1775999920 ZQRNJMYBTPBJKK-XHDPSFHLSA-N 277.364 2.251 10 50 CECA COCCN1C(=O)/C(=C\c2ccco2)SC1=S 4832772 JAIQTORLZLXKRK-VQHVLOKHSA-N 269.347 2.127 10 50 CECA CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C\N(C)C 4951895 HRVHNXUVNDJOMT-NTMALXAHSA-N 286.360 2.464 10 50 CECA CC(C)=C1C(=O)NN(c2cccc(Br)c2)C1=O 783629 DIDYMTYHUDSCKB-UHFFFAOYSA-N 295.136 2.163 10 50 CECA CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 1193421 BMTLYKHKIJKQDR-YHYXMXQVSA-N 279.342 2.246 10 50 CECA COCc1[nH]nc(C)c1-c1ccnc2c1ccn2C 77439636 BMYWKZLZYCFQKL-UHFFFAOYSA-N 256.309 2.418 10 50 CECA Cc1ccsc1C=C1C(=O)OC(C)(C)OC1=O 109524 RUBLAUURUZRJFD-UHFFFAOYSA-N 252.291 2.276 10 50 CECA COCCCCN[C@H](C)c1c(O)cccc1OC 1615589441 XULMUHRWJDBTNU-LLVKDONJSA-N 253.342 2.478 10 50 CECA CN(C)c1ccc([C@@H]2N[C@H](C(=O)O)C(C)(C)S2)cc1 4640735 KMUBBRNQZPZYJM-VXGBXAGGSA-N 280.393 2.319 10 50 CECA COC(=O)/C=C1\SC(Nc2ccc(C)cc2)=NC1=O 17029256 LDNDWYXPTHYYEN-YFHOEESVSA-N 276.317 2.093 10 50 CECA O=C1NCC2=C1[C@@H](c1ccccc1O)Nc1ccccc1N2 448049 VVYXODYYBJFRRQ-MRXNPFEDSA-N 293.326 2.355 10 50 CECA COc1ccc(N2CCOCC2)c(NC(=O)C(C)C)c1 7496645 LJWYDVJDACWHMB-UHFFFAOYSA-N 278.352 2.126 10 50 CECA COC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S 1227210 OCFYZNMIYZUIGB-YFHOEESVSA-N 293.369 2.061 10 50 CECA CCCC(=O)Nc1cc(OC)ccc1N1CCOCC1 6715834 PQDDNEMVCYOEPW-UHFFFAOYSA-N 278.352 2.270 10 50 CECA Cc1nnccc1C(=O)NCc1ccc2c(c1)CCCN2C 753071140 WTEIKABCHOAJOG-UHFFFAOYSA-N 296.374 2.097 10 50 CECA COCc1cc(CN[C@@H](C)c2n[nH]c(C)n2)ccc1OC 952992145 XQCSZQMLADHXEK-JTQLQIEISA-N 290.367 2.119 10 50 CECA COc1ccc(/C=C2\SC(=S)NC2=O)cc1C 12600066 SEMKSEHMYHLTHO-POHAHGRESA-N 265.359 2.492 10 50 CECA O=C(O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S 967103 XBIRTKJQEPDMEI-WEVVVXLNSA-N 297.332 2.112 10 50 CECA CN(C)c1ccc(/C=C/CN2CCC[C@@H](O)C2)cc1 23281696 PMTNCRHDKNOHNZ-LLCTXKFZSA-N 260.381 2.223 10 50 CECA CC(C)(C)OC(=O)NCCC[C@H](N=[N+]=[N-])C(=O)O 108644434 DPHZPVOCMJNGEU-ZETCQYMHSA-N 258.278 2.055 10 50 CECA CN(C)c1ccc([C@H]2N[C@@H](C(=O)O)C(C)(C)S2)cc1 4347826 KMUBBRNQZPZYJM-RYUDHWBXSA-N 280.393 2.319 10 50 CECA CCN1C(=O)/C(=C\c2ccccc2O)C(C(=O)OC)=C1C 113039 LUQUOMMDBFGELF-XFXZXTDPSA-N 287.315 2.085 10 50 CECA Cc1cc(C)c(O)c(/C=C2\SC(=S)NC2=O)c1 3110049 MWGOODOXMGJYGQ-UITAMQMPSA-N 265.359 2.498 10 50 CECA O=C(c1sc2ccccc2c1O)N1CCOCC1 45068735 MZWGCZIYWZBRNO-UHFFFAOYSA-N 263.318 2.079 10 50 CECA COc1ccccc1C(=O)Nc1ccc(O)cc1C(=O)O 3905366 XJHSIAAMBIYZFV-UHFFFAOYSA-N 287.271 2.351 10 50 CECA biogenic CC1=C[C@H]2[C@H]1[C@H]1C=C(C)[C@H]2C(C#N)(C#N)C1(C#N)C#N 101045325 KMBOUEDZEUJQHZ-RFQIPJPRSA-N 260.300 2.452 10 50 CECA CC(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c12 19338964 AUBNUSKWVBCELL-UHFFFAOYSA-N 289.331 2.482 10 50 CECA CCc1cccc2c1NC(=O)/C2=C1\SC(=S)NC1=O 100159421 WSOJBINOLIOJTD-NTMALXAHSA-N 290.369 2.060 10 50 CECA CC1(C)OC(=O)C(=CSc2ccccc2)C(=O)O1 1404293 BBVVJBWABOEYHL-UHFFFAOYSA-N 264.302 2.499 10 50 CECA CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 4579114 YMEJCAHPHWEJTH-RMKNXTFCSA-N 280.330 2.426 10 50 CECA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccco1 2990206 YJPITOYGJDCZPA-FMIVXFBMSA-N 288.303 2.074 10 50 CECA O=C(O)CN1C(=O)/C(=C/c2cccs2)SC1=S 966927 CEIMGRLZNNVXBO-DAXSKMNVSA-N 285.371 2.034 10 50 CECA COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1O 13550590 FYJSHHXPSLMVKG-UXBLZVDNSA-N 281.358 2.232 10 50 CECA O=C1NN=C(C(F)(F)F)C1=CNc1ccccc1 2042434751 ZZCMTJBMIDUOLO-UHFFFAOYSA-N 255.199 2.031 10 50 CECA CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)SC1=S 16667148 AYXCAXSQBYQJHQ-UITAMQMPSA-N 296.329 2.131 10 50 CECA C[C@@H](C(=O)O)N1C(=O)/C(=C/c2cccs2)SC1=S 1800323 OPCTXYOBPGILAL-HOYUYTIUSA-N 299.398 2.422 10 50 CECA CCOc1cccc(CN2CCN3CCC[C@@H]3[C@H]2C)c1O 584904424 WDHXEPFBIHEADJ-UKRRQHHQSA-N 290.407 2.459 10 50 CECA CC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CO1 19798746 DNGPWAMYDLWYIC-UHFFFAOYSA-N 278.333 2.428 10 50 CECA O=C1N=C(O)/C(=C\c2cccc(Br)c2)C(=O)N1 2842688 VRLYMEBBBXWLQN-UHFFFAOYSA-N 295.092 2.039 10 50 CECA CCOC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O 3879167 BEJYYZULZYIARA-UHFFFAOYSA-N 295.294 2.221 10 50 CECA CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 4787790 CLSZOXOVVBCADB-UHFFFAOYSA-N 253.257 2.209 10 50 CECA Cc1cc([N+](=O)[O-])cc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4132371 FQMGHDYQCQVRST-CWSCBRNRSA-N 274.276 2.442 10 50 CECA O=C1OC2(CCCC2)OC(=O)C1=CNc1ccccc1 350622 MYBRAXDCQZYANM-UHFFFAOYSA-N 273.288 2.353 10 50 CECA CC1(C)[C@H]2CC[C@@]1(C(=O)Nc1ccccc1)C(=O)C2=O 100920137 WKNPGGNYBCWCAL-ZBEGNZNMSA-N 271.316 2.200 10 50 CECA CCO[C@H]1C[C@@](O)(CNCc2cc(F)ccc2O)C1(C)C 188053682 LMKCZIOMDZTAGA-GOEBONIOSA-N 297.370 2.187 10 50 CECA COc1ccc2c(c1)CCCCN2CCn1cncn1 270833605 DKNSUPKWCDGKKJ-UHFFFAOYSA-N 272.352 2.130 10 50 CECA CCOC(=O)/C=C/c1ccc(N2CCOCC2)cc1 66656259 YSUZMYKKXLWLOA-VMPITWQZSA-N 261.321 2.100 10 50 CECA in-vitro COc1ccc(O)c(/C=C2\SC(=S)N(C)C2=O)c1 1024261 BUQVTNRDPZKVRD-POHAHGRESA-N 281.358 2.232 10 50 CECA O=[N+]([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1O 133732931 RZMVTQZUCZDZDQ-UHFFFAOYSA-N 294.288 2.101 10 50 CECA O=C(CC1=CCCCC1)NC[C@H](O)c1ccc(O)c(O)c1 1875319631 LBDBVSLNPKWJLB-HNNXBMFYSA-N 291.347 2.138 10 50 CECA O=C1c2ccc(O)cc2OC[C@H]1Cc1ccc(O)c(O)c1 13481926 KCUXSQJYIWEGRG-SNVBAGLBSA-N 286.283 2.237 10 50 CECA biogenic,in-vitro CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccnc1 225849529 LMQRZRZRAZPVAA-HNNXBMFYSA-N 281.315 2.485 10 50 CECA CN(C)c1cncc(-c2ccnc3c2ccn3C)n1 77407400 ZUDAULWTISPEJG-UHFFFAOYSA-N 253.309 2.096 10 50 CECA Cn1ccc2c(-c3ccc(-n4cnnc4)nc3)ccnc21 77391615 XTPCLBCIERJKMA-UHFFFAOYSA-N 276.303 2.216 10 50 CECA CC1(C)OC(=O)C(=C/C=C\c2ccccc2)C(=O)O1 4829857 WYTKQBHTNPYWEO-TWGQIWQCSA-N 258.273 2.462 10 50 CECA O=C1c2ccccc2NS(=O)(=O)c2ccccc21 135827847 QSXVAZSYOKDHJY-UHFFFAOYSA-N 259.286 2.032 10 50 CECA Cc1ccc(N2C(=O)/C(=C\c3ccc[nH]3)C(=O)N=C2O)cc1 36522128 BIPQUPFCQZMATF-LCYFTJDESA-N 295.298 2.194 10 50 CECA COCCCCN[C@@H](C)c1c(O)cccc1OC 1615589443 XULMUHRWJDBTNU-NSHDSACASA-N 253.342 2.478 10 50 CECA CC1(C)OC(=O)C(=CNc2ccc(Cl)cc2)C(=O)O1 3846653 XPVUWQSBIIVTBT-UHFFFAOYSA-N 281.695 2.472 10 50 CECA biogenic,in-vitro CC(C)(C)OC(=O)CCOCCOCCN=[N+]=[N-] 79016522 LSMDUZQBNBZFEA-UHFFFAOYSA-N 259.306 2.062 10 50 CECA O=C(O)COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 101364079 BHVWKPMVDPZDIX-UHFFFAOYSA-N 296.278 2.313 10 50 CECA O=C1C(=O)[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 101047620 PVEQGUSNKDOATF-IMJSIDKUSA-N 258.170 2.356 10 50 CECA COCC1=NNC(=O)C1=CNc1ccc(C(F)(F)F)cc1 2040736836 HFBOPQWIJYQLAN-UHFFFAOYSA-N 299.252 2.133 10 50 CECA NC1=NC(=O)/C(=C\c2ccccc2Br)S1 228726 OGYWDMPFFDXCLL-VMPITWQZSA-N 283.150 2.378 10 50 CECA C[C@H](NC(=O)CN1CCCCCC1)c1ccccc1O 952968347 GKOXRTBCLXDICI-ZDUSSCGKSA-N 276.380 2.445 10 50 CECA COc1cccc(O)c1[C@H](C)N[C@H]1C[C@H](O)C1(C)C 1615588545 RIHPGNDBJMEOMT-XDTLVQLUSA-N 265.353 2.211 10 50 CECA CN(C)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 17333437 BFALNLDXHAZWKF-UHFFFAOYSA-N 290.388 2.231 10 50 CECA CN(C)c1ccc([C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)cc1 4347827 KMUBBRNQZPZYJM-NWDGAFQWSA-N 280.393 2.319 10 50 CECA Cc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12 140916 BASUDFHBDFRKSA-UHFFFAOYSA-N 259.305 2.403 10 50 CECA biogenic Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1 98181740 TUAHDMSPHZSMQN-INIZCTEOSA-N 256.349 2.135 10 50 CECA CC1(C)OC(=O)C(=Cc2c[nH]nc2-c2ccccc2)C(=O)O1 4003081 JVLZYPREIIQVKA-UHFFFAOYSA-N 298.298 2.296 10 50 CECA O=[N+]([O-])c1ccc(O)c([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c1 22017511 OMSRDAVRMZNSER-AEGPPILISA-N 292.335 2.256 10 50 CECA Cc1cc(C=O)c(C)n1-c1ccc(OCC(=O)O)cc1 4758598 ZUJFOJPVRRGGKE-UHFFFAOYSA-N 273.288 2.370 10 50 CECA in-vitro COc1cccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c1O 8553101 KQMPYPWFWHDARF-IVMMDQJWSA-N 277.364 2.357 10 50 CECA Cc1nn(C)cc1/C=C1/SC(=S)N(C(C)C)C1=O 2751917 ZELXKJYENMRDQL-BJMVGYQFSA-N 281.406 2.338 10 50 CECA Cc1c(O)c(CN(C)C)cc2c3c(c(=O)oc12)CCC3 5163247 HPSVDFHCIGSTIA-UHFFFAOYSA-N 273.332 2.357 10 50 CECA O=C(O)CCN1C(=O)/C(=C\c2cccs2)SC1=S 1793555 CUASGFQGSJQCIZ-SOFGYWHQSA-N 299.398 2.424 10 50 CECA O=C(NCc1ccc(Cl)cn1)c1cccc(O)c1O 193153005 UPLPIPMLTLLBNL-UHFFFAOYSA-N 278.695 2.076 10 50 CECA CC(=O)Oc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 1176105 XXJDIYDFYRKVLB-YRNVUSSQSA-N 293.369 2.443 10 50 CECA C[C@@](O)(CNCc1cc(Cl)cc(F)c1O)C1CC1 776174383 MZGOQWOCVIPDSR-CYBMUJFWSA-N 273.735 2.435 10 50 CECA CCc1ccc(C(=O)N[C@H](CCSC)C(=O)O)cc1 2857453 MUNDAJQJNPDHTH-GFCCVEGCSA-N 281.377 2.185 10 50 CECA [O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3ccc21 5777245 GZLLXAACHUGEBR-UHFFFAOYSA-N 262.268 2.413 10 50 CECA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(N(C)C)cc1 19771281 MPRIAAOPFCHYIG-WMLDXEAASA-N 273.424 2.421 10 50 CECA CCC[C@H]1SCCN1C(=O)c1cccc(O)c1O 185664584 YKGQTSCFZGKKKR-LLVKDONJSA-N 267.350 2.413 10 50 CECA CC(=O)Nc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 15685364 DTJLVQSTOOKKSC-XFFZJAGNSA-N 292.385 2.476 10 50 CECA COc1cccc(C2N3CC4(C)CN2CC(C)(C3)C4)c1O 19312733 ORJXKPNNHBKLHM-UHFFFAOYSA-N 288.391 2.447 10 50 CECA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4058450 MCLDLXLZBMYXOG-JTNHKYCSSA-N 287.315 2.402 10 50 CECA CCC1=NN2C(=N)/C(=C/c3ccncc3)C(=O)N=C2S1 5524509 UODPBMSDXFMXJZ-KRMPGRMBSA-N 285.332 2.111 10 50 CECA CC(C)Cn1cc(NC(=O)c2ccc(O)c(O)c2)cn1 170593225 MJULMPWUHQHNFR-UHFFFAOYSA-N 275.308 2.203 10 50 CECA CC[C@@H](NC[C@@]1(O)CCSC1)c1ccccc1O 156203194 YYGCFTIOPQMEHV-OCCSQVGLSA-N 267.394 2.301 10 50 CECA O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 13515185 VSHUQLRHTJOKTA-XBXARRHUSA-N 299.326 2.176 10 50 CECA endogenous,in-man COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O 14814114 NYRXUBDGDSRBGB-UHFFFAOYSA-N 284.267 2.190 10 50 CECA biogenic,in-vitro O=[N+]([O-])c1ccc(NC(=S)NCc2ccccn2)cc1 4608591 ISKRJPBLWFBWAL-UHFFFAOYSA-N 288.332 2.476 10 50 CECA Cc1cnc(C)c(-c2ccc(O)c(CN3CCOCC3)c2)n1 20326224 POVFCMFSMINGKH-UHFFFAOYSA-N 299.374 2.298 10 50 CECA COc1cccc2c1C(=O)c1c(O)cccc1C2=O 5275076 QWZMLZHLNDNLAD-UHFFFAOYSA-N 254.241 2.176 10 50 CECA CCc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1 15857364 KKADGFQRJZAPSK-YFHOEESVSA-N 264.375 2.324 10 50 CECA CCNC(=O)N1CC[C@@H](N[C@H](CC)c2ccccc2O)C1 156731614 WIMAGYXLDZMBRB-TZMCWYRMSA-N 291.395 2.237 10 50 CECA COc1cc(/C(C)=C2/SC(=S)NC2=O)ccc1O 1319345 GJNAWIXSTWSMGS-UXBLZVDNSA-N 281.358 2.280 10 50 CECA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)cc2)c1 4884952 ILLQCGMPBDCPKT-UHFFFAOYSA-N 294.288 2.101 10 50 CECA O=C(O)c1ccc([N+](=O)[O-])c2c1NC[C@H]1CC=C[C@H]21 3684684 GKTXCAVWZLTBSG-SFYZADRCSA-N 260.249 2.378 10 50 CECA CN1CCc2cc(CN[C@H]3CCCC[C@H]3O)ccc21 250371737 IZLBRRQLSXLIPW-GOEBONIOSA-N 260.381 2.072 10 50 CECA CCN1CCC[C@H]1CNCc1ccc(N(C)C)cc1 22936676 QOOKLBJZERZBCI-INIZCTEOSA-N 261.413 2.327 10 50 CECA C/C(=C1\SC(N2CCOCC2)=NC1=O)c1ccccc1 457394 AYLFOHMZMYASEZ-ACCUITESSA-N 288.372 2.379 10 50 CECA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccco3)C2=O)c1 4465087 ASCRBSLPCXJPOT-LCYFTJDESA-N 296.282 2.254 10 50 CECA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccs1 112580 QMPKWVQYWBKTCB-YFHOEESVSA-N 263.318 2.051 10 50 CECA COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 346671 LYYLAXSLLVRTCM-UHFFFAOYSA-N 297.266 2.194 10 50 CECA O=C(O)CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 1750223 HNNIYYQDBWHDCQ-WEVVVXLNSA-N 297.332 2.112 10 50 CECA Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12 4015433 TZVNNUHRZXQCHM-UHFFFAOYSA-N 258.229 2.323 10 50 CECA aggregator,biogenic,in-vivo COCCC[C@@H]1CCCN(C(=O)c2cccc(O)c2O)C1 77436974 SNOOPLMFNUVEGE-LBPRGKRZSA-N 293.363 2.377 10 50 CECA Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 3861630 LQGUBLBATBMXHT-UHFFFAOYSA-N 254.241 2.182 10 50 CECA endogenous,in-man CC(C)(C)OC(=O)N1CC[C@@H](NCc2ccc(N)cc2)C1 58573906 FIPCMCBPZFZPLZ-CQSZACIVSA-N 291.395 2.368 10 50 CECA in-vitro O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)c1cccc(O)c1O 193137314 WHNNJRLGYFVROA-NWANDNLSSA-N 281.311 2.166 10 50 CECA COc1c(O)ccc2c1C(=O)c1ccccc1C2=O 5732306 VRGZEPNGEFBVIZ-UHFFFAOYSA-N 254.241 2.176 10 50 CECA biogenic,in-vitro C[C@@H](C(=O)O)n1cc(-c2ccnc3c2ccn3C)cn1 72138791 ORYXAVPUIUIXPA-VIFPVBQESA-N 270.292 2.082 10 50 CECA OC1CCN(c2ccc(CNCC(F)(F)F)cc2)CC1 585118528 SCWOJCWVDDVUHI-UHFFFAOYSA-N 288.313 2.300 10 50 CECA CC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O 88348 YIROPWFEEYIJHT-UHFFFAOYSA-N 264.712 2.363 10 50 CECA CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2)CC1 19726917 ZTYRRWNDQSVOCL-UHFFFAOYSA-N 291.395 2.322 10 50 CECA in-vitro CCOc1cccc(CN2CCN3CCC[C@@H]3[C@@H]2C)c1O 22078374 WDHXEPFBIHEADJ-DZGCQCFKSA-N 290.407 2.459 10 50 CECA CCN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S 4714569 GCIFUZAWSZNREP-UXBLZVDNSA-N 281.358 2.319 10 50 CECA O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21)c1cccc(O)c1O 193137341 WHNNJRLGYFVROA-AEGPPILISA-N 281.311 2.166 10 50 CECA O=C1c2ccccc2C(=O)C1C1C(=O)c2ccccc2C1=O 100104049 LRFYPSGRUORTIS-UHFFFAOYSA-N 290.274 2.377 10 50 CECA Oc1ccccc1[C@@H]1N(O)[C@H]2CCCC[C@H]2N1O 239347268 MOXOCYOVIGSOIX-PJXYFTJBSA-N 250.298 2.098 10 50 CECA CC[C@H](NC[C@H](C)[S@](C)=O)c1ccccc1O 119149096 DCNMRLJQSDQHED-QAGHZCBJSA-N 255.383 2.200 10 50 CECA Cc1nnc(CNC(=O)c2c(C)c3cccc(C)c3n2C)o1 426719996 QMGJMSBXWRHADG-UHFFFAOYSA-N 298.346 2.417 10 50 CECA COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(Cl)c1 105320 UXMZCULHGJERLY-XFFZJAGNSA-N 277.707 2.300 10 50 CECA COc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1 1052101 RZPQOCHXXHMDOK-UHFFFAOYSA-N 297.358 2.053 10 50 CECA Cc1cc([N+](=O)[O-])cc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 19093800 FQMGHDYQCQVRST-NRUUGDAUSA-N 274.276 2.442 10 50 CECA CCOc1ccc(CN[C@@H]2CCOC2)cc1COC(C)=O 65526382 SJDILJAXQJOBPK-OAHLLOKOSA-N 293.363 2.027 10 50 CECA C[C@H]1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1 396010 PMUBPCAHYRLYBT-JTQLQIEISA-N 293.322 2.310 10 50 CECA COC(=O)c1cc(O)c(O)c(OCc2ccccc2)c1 392977 PUIWZZWMNAHWJG-UHFFFAOYSA-N 274.272 2.463 10 50 CECA CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S 2850123 IAJZJHABLIYZOZ-TWGQIWQCSA-N 279.342 2.216 10 50 CECA Cc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)s1 2992910 BTDIVABZBLATTH-XBXARRHUSA-N 299.398 2.342 10 50 CECA CCC[C@@H]1SCCN1C(=O)c1cccc(O)c1O 185664606 YKGQTSCFZGKKKR-NSHDSACASA-N 267.350 2.413 10 50 CECA Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 4083184 NERVHJAUYJSQQN-UHFFFAOYSA-N 287.271 2.303 10 50 CECA CCN(CC)c1ccc(CN2CCC[C@H](O)C2)cc1 757165 CYLAPGBHXFLGTO-INIZCTEOSA-N 262.397 2.490 10 50 CECA COc1ccccc1NC(=O)COc1ccc(N)cc1 8306616 CXBZYLQGDNLCAS-UHFFFAOYSA-N 272.304 2.295 10 50 CECA CC(C)[C@H](N=[N+]=[N-])NS(=O)(=O)c1ccccc1[N+](=O)[O-] 601014307 DCNCIQUMFGDSNT-SNVBAGLBSA-N 299.312 2.166 10 50 CECA CN(C)c1ccc(N2C(=O)CSC2=S)cc1 1151546 OAWQCQRGAPYJDD-UHFFFAOYSA-N 252.364 2.117 10 50 CECA O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12 6092209 IOYHCQBYQJQBSK-UHFFFAOYSA-N 286.239 2.282 10 50 CECA endogenous,in-man CCc1cccc2c(/C=C3/C(=O)NC(=S)N=C3O)c[nH]c12 13081268 TUASFSCRTZIZLE-UHFFFAOYSA-N 299.355 2.485 10 50 CECA CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(C)C)c12 478523 CXCWEVZTMHDHDI-UHFFFAOYSA-N 290.363 2.431 10 50 CECA Oc1nc2ccc(CNCc3ccc4c(c3)CCO4)cc2[nH]1 784615419 ABFPKCJAGZHFFI-UHFFFAOYSA-N 295.342 2.493 10 50 CECA O=C(O)c1ccc([N+](=O)[O-])c2c1NC[C@@H]1CC=C[C@@H]21 3684686 GKTXCAVWZLTBSG-JGVFFNPUSA-N 260.249 2.378 10 50 CECA Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 6828925 GDWYNMJJTYOEJX-UHFFFAOYSA-N 263.278 2.491 10 50 CECA CC[C@H](NC[C@@]1(O)CCSC1)c1ccccc1O 156203071 YYGCFTIOPQMEHV-JSGCOSHPSA-N 267.394 2.301 10 50 CECA Oc1c(F)cccc1[C@@H](Nn1cnnc1)c1ccccc1 22018981 AUGBRZKAGGNDRA-AWEZNQCLSA-N 284.294 2.456 10 50 CECA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 115154324 MCLDLXLZBMYXOG-GYSYKLTISA-N 287.315 2.402 10 50 CECA NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S 1230937 QTNCEBZYJGVYDL-VMPITWQZSA-N 270.766 2.415 10 50 CECA CCN(Cc1cccc(OC)c1O)C[C@@H]1CCCO1 65506296 NAGKYDBJLHGZGC-ZDUSSCGKSA-N 265.353 2.402 10 50 CECA O=C(O)CCc1ccc(-c2cccs2)n1CC(=O)O 94783 IHFUSXYHVGXRLX-UHFFFAOYSA-N 279.317 2.318 10 50 CECA Oc1ccccc1C1N(O)[C@H]2CCCC[C@@H]2N1O 4996778 MOXOCYOVIGSOIX-QWRGUYRKSA-N 250.298 2.098 10 50 CECA CCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C 113079 LALGOQYPXGQUGX-FLIBITNWSA-N 277.345 2.441 10 50 CECA C/C(C=C1C(=O)N(C)c2ccccc2N(C)C1=O)=C\N(C)C 55031853 MFJLNEOWENXGOG-VAWYXSNFSA-N 299.374 2.018 10 50 CECA O=C(NCc1ccccc1O)[C@@]1(c2ccccc2)CCCN1 1616030273 AHXPVURYPRRTGY-SFHVURJKSA-N 296.370 2.287 10 50 CECA CC(C)=C1C(=O)NN(c2ccc(Br)cc2)C1=O 340416 GWRWDYIFEVZNMG-UHFFFAOYSA-N 295.136 2.163 10 50 CECA Cc1c(C(=O)NC[C@H]2CCOC2)n(C)c2ccc(F)cc12 426597326 ZWJIXUTUCOWVFW-LLVKDONJSA-N 290.338 2.392 10 50 CECA C[C@@H]1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1 396011 PMUBPCAHYRLYBT-SNVBAGLBSA-N 293.322 2.310 10 50 CECA Cc1cc(C)cc(NC(=O)C[C@@H]2SC(=S)NC2=O)c1 34926805 BFWTXRZKKZDOKI-JTQLQIEISA-N 294.401 2.149 10 50 CECA Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C 13482318 QQBRLUFHGDSFAQ-UITAMQMPSA-N 252.364 2.131 10 50 CECA COc1cc([N+](=O)[O-])cc(CN2CCCCC2)c1O 4986864 DAMYJOMWLBMUCP-UHFFFAOYSA-N 266.297 2.295 10 50 CECA O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccs1 6282409 VYMOXHRGVXEVOZ-XFXZXTDPSA-N 270.313 2.210 10 50 CECA CC(=O)NC1=NC(=O)/C(=C\c2ccccc2Cl)S1 6195784 WZYYUUQPBNACGQ-UXBLZVDNSA-N 280.736 2.446 10 50 CECA CN1CCCc2cc(CNCc3cncn3C)ccc21 237130654 GYKUSAWKKCFFLV-UHFFFAOYSA-N 270.380 2.092 10 50 CECA Nc1ccc(CCNC(=O)[C@@H]2COc3ccccc3C2)cc1 237944585 LQYPMNYYMOFNAW-HNNXBMFYSA-N 296.370 2.179 10 50 CECA CCO[C@@]1(C)C[C@H]1NC(=O)NCc1cccc(Cl)c1O 1341882229 NXKFEFLOLFTASQ-RISCZKNCSA-N 298.770 2.412 10 50 CECA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4058448 MCLDLXLZBMYXOG-UHIISALHSA-N 287.315 2.402 10 50 CECA CC1=NNC(=O)C1=CNCc1cccc(C(F)(F)F)c1 2041706259 XELUCNDNGUBNLQ-UHFFFAOYSA-N 283.253 2.185 10 50 CECA CCOC(=O)c1sc2nccc(OC)c2c1N 1382039 IUKLQYDVSUVAOO-UHFFFAOYSA-N 252.295 2.064 10 50 CECA COc1cccc(O)c1CN1CCC[C@]2(CCN(C)C2)C1 67713086 RFMHICLLNJFUJL-QGZVFWFLSA-N 290.407 2.319 10 50 CECA Cc1cccc(O)c1CN[C@H]1CCC[C@@H](S(C)(=O)=O)C1 606445382 COIWCSHGOACOKG-QWHCGFSZSA-N 297.420 2.146 10 50 CECA O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCCC1 4539367 UHKQMARVSRNCNE-UHFFFAOYSA-N 296.175 2.484 10 50 CECA O=C(NCc1ccc(N2CCOCC2)cc1)c1ccccc1 13670252 SWRIGVSWUSGMHK-UHFFFAOYSA-N 296.370 2.453 10 50 CECA CCCC(=O)N1CCN(c2ccc(OC)cc2)CC1 13331783 QEXIDPMGWQSOST-UHFFFAOYSA-N 262.353 2.144 10 50 CECA c1cc2c(cc1CN[C@H]1CN3CCC1CC3)CCCO2 534580341 JFCQWALMBXSLIJ-INIZCTEOSA-N 272.392 2.195 10 50 CECA O=C(NCc1nc(C2CC2)cs1)c1cccc(O)c1O 193137798 UUQNTIWTKDBLKZ-UHFFFAOYSA-N 290.344 2.362 10 50 CECA CCNC(=O)N1CC[C@@H](N[C@@H](CC)c2ccccc2O)C1 156731477 WIMAGYXLDZMBRB-OCCSQVGLSA-N 291.395 2.237 10 50 CECA Cc1cc(N2CCCCC2)ccc1/C=C1/NC(=O)NC1=O 860081 PUDNAIYXDHIHAA-GXDHUFHOSA-N 285.347 2.166 10 50 CECA CN(Cc1ccccn1)C(=O)/C=C/c1ccc(O)c(O)c1 779479086 JDHQAQUVLRDXKG-SOFGYWHQSA-N 284.315 2.165 10 50 CECA COc1ccc(N2CCN(Cc3c[nH]cn3)[C@@H](C)C2)cc1 72153101 DSZONWYKOOKTDK-ZDUSSCGKSA-N 286.379 2.129 10 50 CECA COc1ccc(NC(=O)COc2ccc(N)cc2)cc1 8306614 QUOXHNDSSAVKJF-UHFFFAOYSA-N 272.304 2.295 10 50 CECA O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] 3850744 YCANAXVBJKNANM-UHFFFAOYSA-N 253.213 2.370 10 50 CECA biogenic COc1ccc([C@H](C)NC(=O)CN=[N+]=[N-])cc1OC 1775973820 ZCLDDZPDWREFTR-QMMMGPOBSA-N 264.285 2.191 10 50 CECA O=S(=O)(Nc1ccccc1)c1cccc2nsnc12 208333 UFOIJEIIDTVUNO-UHFFFAOYSA-N 291.357 2.492 10 50 CECA CCOC(=O)C(=[N+]=[N-])c1ccc(Br)cc1 40448262 XWVFDRBGXZRGAE-UHFFFAOYSA-N 269.098 2.031 10 50 CECA COc1ccc(N2CCN(Cc3cccnc3)CC2)cc1 55543271 NGAQRPCZFFCGFK-UHFFFAOYSA-N 283.375 2.412 10 50 CECA CCN(CC)c1ccc(CN2CCC[C@@H](O)C2)cc1 757163 CYLAPGBHXFLGTO-MRXNPFEDSA-N 262.397 2.490 10 50 CECA c1nc(COc2ccc(N3CCNCC3)cc2)cs1 131369954 JBQJSXRMYULWKS-UHFFFAOYSA-N 275.377 2.132 10 50 CECA CN1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1 19632842 QBWFDYRGVGRWMZ-SNAWJCMRSA-N 259.397 2.013 10 50 CECA CC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 2582161 REEPUKZAFHBXOI-UHFFFAOYSA-N 289.287 2.021 10 50 CECA C[C@H]1CNc2cc(O)c3c(c2N1)C(=O)c1ccccc1C3=O 230510067 ZYQOBCBIJMEPJF-QMMMGPOBSA-N 294.310 2.394 10 50 CECA CN1CCCN(Cc2cc(Br)ccc2O)CC1 23281673 ITYPSRCKXQNHNG-UHFFFAOYSA-N 299.212 2.292 10 50 CECA CC(=O)Oc1ccccc1/C=C1\SC(=S)NC1=O 12364664 CJQKOYXMJFBCKY-POHAHGRESA-N 279.342 2.101 10 50 CECA CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)SC1=S 15011517 DYPMEUSUFWXBDB-VMPITWQZSA-N 296.329 2.131 10 50 CECA O=C1NC(c2ccccc2)=C2C(=O)NC(c3ccccc3)=C12 100018908 UWHBZLMSPZBZHY-UHFFFAOYSA-N 288.306 2.069 10 50 CECA in-vitro CCOc1cc(N)ccc1N1C(=O)c2ccccc2C1=O 59451117 CWFMBSOEQIOZAR-UHFFFAOYSA-N 282.299 2.468 10 50 CECA in-vitro CCN(Cc1cccc(OC)c1O)C[C@H]1CCCO1 65506298 NAGKYDBJLHGZGC-CYBMUJFWSA-N 265.353 2.402 10 50 CECA CCN(CC)c1ccc(/C=C2\NC(=S)N(C)C2=O)cc1 15010683 JFEFAUIDSWGENG-RAXLEYEMSA-N 289.404 2.220 10 50 CECA O=C1NN=CC1=CNc1ccc(Cl)cc1Cl 2042436042 NBQKQEBCJKDAML-UHFFFAOYSA-N 256.092 2.405 10 50 CECA Cc1c(/C=C2/SC(=S)N(C(C)C)C2=O)cnn1C 2758627 HIAVOYRCQYYFNK-BJMVGYQFSA-N 281.406 2.338 10 50 CECA O=C(NCc1cccc(Cl)c1O)c1nc(C2CC2)no1 903044419 FLVPSZQCOHKACA-UHFFFAOYSA-N 293.710 2.236 10 50 CECA N=Nc1ccc2c(S(=O)(=O)O)cccc2c1O 4577648 FZAZAZQEBMTTNU-UHFFFAOYSA-N 252.251 2.455 10 50 CECA COc1ccccc1N1C(=O)[C@H](C)SC1=S 71771509 KKVAPZSIVHIYNM-ZETCQYMHSA-N 253.348 2.448 10 50 CECA COC(=O)c1sc2nc(C)c([N+](=O)[O-])c(C)c2c1N 4321450 NJDZJYGVJYAQQG-UHFFFAOYSA-N 281.293 2.190 10 50 CECA COc1ccccc1N1C(=O)[C@@H](C)SC1=S 71771507 KKVAPZSIVHIYNM-SSDOTTSWSA-N 253.348 2.448 10 50 CECA CN1CCc2cc(CNC[C@H]3CCc4nccn4C3)ccc21 328634351 MQNXJKOMZXTKMR-OAHLLOKOSA-N 296.418 2.228 10 50 CECA Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1 896041 WZRCQWQRFZITDX-CQSZACIVSA-N 271.316 2.233 10 50 CECA endogenous,investigational O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1c1ccccn1 100486885 GNVGVRAYXSDDFH-GFCCVEGCSA-N 268.228 2.153 10 50 CECA CCN1C(=O)/C(=C/c2c(C)nn(C)c2C)SC1=S 1015919 OEUYXEOVBPAFFN-POHAHGRESA-N 281.406 2.258 10 50 CECA CCN1CCN(Cc2cc(Br)ccc2O)CC1 19609144 XATJQMQCTCNHKL-UHFFFAOYSA-N 299.212 2.292 10 50 CECA O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21 19851611 XXUOKOYLVBHBCG-UHFFFAOYSA-N 269.212 2.076 10 50 CECA in-vitro COc1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)cc1 9060641 JOIRPLULTJOEGR-UHFFFAOYSA-N 298.390 2.429 10 50 CECA COCCN1C(=O)/C(=C/c2ccccc2O)SC1=S 2946061 YTWGZTVXQJGRJQ-FLIBITNWSA-N 295.385 2.240 10 50 CECA CC(C)(C)OC(=O)N(CCO)Cc1ccccc1O 34927165 CFFJQVJUCSKTGE-UHFFFAOYSA-N 267.325 2.122 10 50 CECA in-vitro CC[C@@H](NC[C@]1(O)CCSC1)c1ccccc1O 156202958 YYGCFTIOPQMEHV-TZMCWYRMSA-N 267.394 2.301 10 50 CECA Oc1ccc(Br)cc1CN1CCC(O)CC1 23281552 QUFXZMNXECYJML-UHFFFAOYSA-N 286.169 2.111 10 50 CECA Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)n1C 170599392 DWKXEVKNGIXLOY-JTQLQIEISA-N 288.347 2.106 10 50 CECA COC(=O)c1ccsc1NC(=O)c1ccsc1N 6288520 WRUAIFUGHYVACF-UHFFFAOYSA-N 282.346 2.431 10 50 CECA CNC(C)(C)[C@](C)(O)c1c(C)c(C)c(O)c(O)c1C 86032474 DBPCZSDOCOOTOR-OAHLLOKOSA-N 267.369 2.229 10 50 CECA CCOCCCNCc1cc(-c2cnccn2)ccc1O 299765661 BMXQKAXGPPSNMA-UHFFFAOYSA-N 287.363 2.365 10 50 CECA O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O 13660044 ZPVNWCMRCGXRJD-ZDUSSCGKSA-N 288.255 2.216 10 50 CECA biogenic Cc1cc([N+](=O)[O-])cc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21 4132367 FQMGHDYQCQVRST-KWBADKCTSA-N 274.276 2.442 10 50 CECA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 1196232 MCLDLXLZBMYXOG-SUNKGSAMSA-N 287.315 2.402 10 50 CECA COc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4237742 PVYYIZZOQDXNMG-RWEMILLDSA-N 290.275 2.142 10 50 CECA in-vitro O=C1c2ccccc2C(=O)[C@]23O[C@]12[C@H]1C=C[C@H]3CC1 100972155 IHJOVZZIOCCLQD-VUKUWZNJSA-N 252.269 2.169 10 50 CECA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(N(C)C)cc1 22917056 MPRIAAOPFCHYIG-PBHICJAKSA-N 273.424 2.421 10 50 CECA CN(C)c1ccc(C2N(O)[C@H]3CCCC[C@@H]3N2O)cc1 438520 AODLHHZXIMVQJA-KBPBESRZSA-N 277.368 2.458 10 50 CECA O=C1CC(=O)N(c2ccccc2)N1c1ccccc1 100028517 XDPKQGKEOCYMQC-UHFFFAOYSA-N 252.273 2.372 10 50 CECA O=C1c2ccccc2C(=O)c2c1ccc1nsnc21 4016501 SJPXIVLTCBBWKT-UHFFFAOYSA-N 266.281 2.467 10 50 CECA in-vivo COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1 13118241 ADPBTBPPIIKLEH-UHFFFAOYSA-N 290.271 2.486 10 50 CECA biogenic,in-vivo O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)O 94772 LXPFFYQTJXBQJX-UHFFFAOYSA-N 273.288 2.257 10 50 CECA CO[C@]1(C)O[C@@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@@]1(C)OC 72099162 VKZQUTPIKFBBMZ-AXTSPUMRSA-N 286.292 2.116 10 50 CECA Cc1csc([C@@H](C)CNC(=O)c2cccc(O)c2O)n1 193162255 ODKUXTPPPUESAP-QMMMGPOBSA-N 292.360 2.396 10 50 CECA Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccco2)C1=O 5343944 KZEKQUAFXOYMLJ-XFXZXTDPSA-N 296.282 2.254 10 50 CECA COc1cccc(O)c1CN1CCC[C@@]2(CCN(C)C2)C1 67713087 RFMHICLLNJFUJL-KRWDZBQOSA-N 290.407 2.319 10 50 CECA COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1O 1041407 USAKTIWMLFERHU-TWGQIWQCSA-N 281.358 2.232 10 50 CECA CO[C@H](C)Cn1ccnc1-c1cccnc1-c1cnn(C)c1 2356167213 KMJRRYODOCXMIT-GFCCVEGCSA-N 297.362 2.381 10 50 CECA CCCO[C@@H]1CCCN(Cc2ccc(O)c(O)c2)C1 67850649 BXOSKHWKJMSSMI-CYBMUJFWSA-N 265.353 2.489 10 50 CECA CC(C)(C)OC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)O 38528731 SKRPDWWWUARZIW-QMMMGPOBSA-N 272.305 2.445 10 50 CECA CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S 16188905 OOAYFYAZGPCSAK-UITAMQMPSA-N 296.329 2.131 10 50 CECA CC1=NN(c2ccccc2)C(=O)/C1=C\NCc1cccnc1 6533706 WMJMPVJTIPAPBA-VBKFSLOCSA-N 292.342 2.478 10 50 CECA CCn1cc(/C=C2/C(=O)NC(=O)N=C2O)c2ccccc21 9089920 RTVGNWMMDLQQGJ-UHFFFAOYSA-N 283.287 2.251 10 50 CECA C[C@H](NS(C)(=O)=O)c1ccc(N2CCCCC2)cc1 71385015 LJQRIWKQLVORPT-LBPRGKRZSA-N 282.409 2.287 10 50 CECA CC1(C)C[C@H](NC(=O)c2cc(O)cs2)CCO1 408513652 GOWXCXBLZFOYRG-MRVPVSSYSA-N 255.339 2.141 10 50 CECA COc1ccc2c(c1O)C(=O)c1ccccc1C2=O 4042240 BYQWRZGQEZAOPQ-UHFFFAOYSA-N 254.241 2.176 10 50 CECA biogenic,in-vitro Cc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)o1 2532411 CPSKSUGGQXXQIX-UHFFFAOYSA-N 262.261 2.342 10 50 CECA CN(CCOc1ccc(N)cc1)CCc1ccc(N)cc1 26893966 QZYRUZJJDBUKII-UHFFFAOYSA-N 285.391 2.404 10 50 CECA in-vitro O=C1c2ccccc2C(=O)C1(CCO)c1ccccc1 75996 OYTDEHSZFPAZPM-UHFFFAOYSA-N 266.296 2.386 10 50 CECA CCNC(=O)N1CC[C@H](N[C@@H](CC)c2ccccc2O)C1 156731749 WIMAGYXLDZMBRB-JSGCOSHPSA-N 291.395 2.237 10 50 CECA C[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(Cl)Cl 186388242 MZFYLWDBMGEDCF-SSDOTTSWSA-N 292.162 2.339 10 50 CECA Cc1ccc(N2NC(=O)/C(=C/c3ccccc3)C2=O)cc1 5010227 GNQGYLFIRQADEG-PTNGSMBKSA-N 278.311 2.456 10 50 CECA COc1ccccc1[C@H](Nn1cnnc1)c1ccccc1O 1882126 RLKXFLDSRYBZFH-MRXNPFEDSA-N 296.330 2.325 10 50 CECA C/C(=C1\SC(=S)NC1=O)c1cccc([N+](=O)[O-])c1 1033048 FUSPSAGNTDCZEB-RMKNXTFCSA-N 280.330 2.474 10 50 CECA CC1=NN(c2ccccc2)C(=O)/C1=C\NC[C@@H]1CCCO1 13497039 QSKSPEPIXLIIFQ-XFNCEPBJSA-N 285.347 2.062 10 50 CECA C[C@@H](c1ccccc1O)N(C)C(=O)c1ncccc1O 225420260 MYDCBFMCSZPPSD-JTQLQIEISA-N 272.304 2.326 10 50 CECA O=C(Nc1ccc(O)cc1C(=O)O)c1ccccc1 4724865 ZRPNLHDAUCSAJI-UHFFFAOYSA-N 257.245 2.343 10 50 CECA CC(C)(C)OC(=O)NCCCC[C@@H](N=[N+]=[N-])C(=O)O 108644419 KROYNWSGVIHIMN-MRVPVSSYSA-N 272.305 2.445 10 50 CECA CCc1nocc1Cn1cc(COc2ccc(N)cc2)nn1 881380524 RXSDYTNFQPUZFR-UHFFFAOYSA-N 299.334 2.038 10 50 CECA COC(=O)C1=C(C)NC(=O)/C1=C/c1c(F)cccc1Cl 4472105 SGBQZEZFNSRCGM-RMKNXTFCSA-N 295.697 2.439 10 50 CECA Oc1ccc(Br)cc1CN1CCC[C@@H](O)C1 23281338 IOCNLYSHILJJEQ-LLVKDONJSA-N 286.169 2.111 10 50 CECA C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(Cl)Cl 186388222 MZFYLWDBMGEDCF-ZETCQYMHSA-N 292.162 2.339 10 50 CECA NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 1083145 WDKWVDBVMXMBSA-VMPITWQZSA-N 270.766 2.415 10 50 CECA CS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 620836 ISIPOHXRGVOHNL-UHFFFAOYSA-N 275.329 2.289 10 50 CECA CC(C)C[N@@]1C[C@H]1COc1ccc2c(c1)CCN2C 1875378445 DATINCZGSRQLBU-KSSFIOAISA-N 260.381 2.398 10 50 CECA CN1CCCc2cc(CNC(=O)C34CC3C4)ccc21 2325898050 QRWQHRDTCVWEFY-UHFFFAOYSA-N 256.349 2.095 10 50 CECA O=C1NN(c2ccccc2)C(=O)[C@@H]1Sc1ccccc1 215401948 NTXLFRUCLZVSLT-CYBMUJFWSA-N 284.340 2.225 10 50 CECA CN1C(=O)NC(=O)/C(=C\c2ccc(Cl)cc2Cl)C1=O 1225775 QNWNIEQHWWWPOA-XBXARRHUSA-N 299.113 2.085 10 50 CECA CCN1C(=O)[C@@H](C(=O)c2ccccc2)SC1=S 4714225 JLLAFMARDKIODB-SNVBAGLBSA-N 265.359 2.118 10 50 CECA Oc1c(F)cccc1CNc1nc2n(n1)CCCC2 1615552093 RHZXHILPMOTBCS-UHFFFAOYSA-N 262.288 2.071 10 50 CECA Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1 857 WZRCQWQRFZITDX-AWEZNQCLSA-N 271.316 2.233 10 50 CECA endogenous,investigational Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2 1996374 JUDKOGFHZYMDMF-CQSZACIVSA-N 255.317 2.375 10 50 CECA biogenic,investigational CN1C(=O)/C(=C/c2cccc(O)c2)SC1=S 985374 CBGGTDPBXNOALJ-TWGQIWQCSA-N 251.332 2.223 10 50 CECA CN1CCc2cc(CNC[C@@H]3CCc4nccn4C3)ccc21 328634350 MQNXJKOMZXTKMR-HNNXBMFYSA-N 296.418 2.228 10 50 CECA O=S(=O)(Nc1ccccc1F)c1cccc2nonc12 212858 MNYJQUORQUVOSX-UHFFFAOYSA-N 293.279 2.163 10 50 CECA Nc1ccc(CCNC(=O)[C@H]2COc3ccccc3C2)cc1 237948434 LQYPMNYYMOFNAW-OAHLLOKOSA-N 296.370 2.179 10 50 CECA [N-]=[N+]=NC[C@@H]1CCCN1Cc1nc(C(=O)O)cs1 1535543398 GYGQHHNLTNVXEG-ZETCQYMHSA-N 267.314 2.116 10 50 CECA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccco1 5006338 JHMVOSOISNQVEP-WQLSENKSSA-N 288.690 2.394 10 50 CECA C[C@H](c1ccccc1O)N(C)C(=O)c1ncccc1O 225420301 MYDCBFMCSZPPSD-SNVBAGLBSA-N 272.304 2.326 10 50 CECA Cc1cc(C)cc(NC(=O)C[C@H]2SC(=S)NC2=O)c1 34926804 BFWTXRZKKZDOKI-SNVBAGLBSA-N 294.401 2.149 10 50 CECA O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@H]1c1ccccn1 100486888 GNVGVRAYXSDDFH-LBPRGKRZSA-N 268.228 2.153 10 50 CECA CCOc1cc(NCc2cccc(O)c2O)nc(C)n1 1875286972 PCSWSSWTSJPEKH-UHFFFAOYSA-N 275.308 2.207 10 50 CECA COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 1634412 QSFREBZMBNRGOK-UHFFFAOYSA-N 273.288 2.497 10 50 CECA in-vitro O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1C2=O 3884115 NRIDTWIMIZBRGT-UHFFFAOYSA-N 266.252 2.089 10 50 CECA CO[C@@H](C)Cn1ccnc1-c1ccncc1-c1cnn(C)c1 2356158698 VXAHCYZWXLITAW-LBPRGKRZSA-N 297.362 2.381 10 50 CECA CCc1ccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)cc1 14009489 FYAPJWAHGGOUBB-LCYFTJDESA-N 271.316 2.209 10 50 CECA C/C(NCCc1ccccc1)=C1/SC(=S)NC1=O 252507859 WVHPTMMUEPAGJI-LUAWRHEFSA-N 278.402 2.198 10 50 CECA CCCCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 6715563 WSZIRTBFOANGIS-UHFFFAOYSA-N 291.395 2.327 10 50 CECA CN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 19680931 QQZFNDSJQYECGZ-UHFFFAOYSA-N 291.782 2.341 10 50 CECA O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S 966871 GVNQGVLYSOUCNH-VQHVLOKHSA-N 297.357 2.346 10 50 CECA COc1cccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c1O 22018146 KQMPYPWFWHDARF-NOLJZWGESA-N 277.364 2.357 10 50 CECA C[C@@H](Nc1nccnc1N(C)C)c1ccccc1O 1704338498 TUXMXLJKCFRFST-SNVBAGLBSA-N 258.325 2.421 10 50 CECA CC(C)c1cc(C(=O)NCc2ccc(O)cc2O)no1 910949370 KQOJLJZCWROBEK-UHFFFAOYSA-N 276.292 2.139 10 50 CECA COC(=O)c1ccc(O)c(CNCCCc2ccco2)c1 1875292497 KBXRHNUTYDMTCQ-UHFFFAOYSA-N 289.331 2.494 10 50 CECA Oc1c(F)cccc1[C@H](Nn1cnnc1)c1ccccc1 22018984 AUGBRZKAGGNDRA-CQSZACIVSA-N 284.294 2.456 10 50 CECA CCc1ccc2c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N2 1202709 ILAOMSIXGFEZNT-KTKRTIGZSA-N 290.369 2.060 10 50 CECA CCC1=N[C@@H](c2ccc(O)cc2O)N(O)C1(C)C 23115537 OUQSNPQTCSNMLM-GFCCVEGCSA-N 250.298 2.431 10 50 CECA O=C1c2cc3ccccc3cc2C(=O)c2nsnc21 38815655 NNEUHVCWLVWEIO-UHFFFAOYSA-N 266.281 2.467 10 50 CECA CC(=O)Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O 4787898 WUTYQBPQNVVTGI-UHFFFAOYSA-N 280.283 2.003 10 50 CECA CCOC(=O)c1sc2ncc([N+](=O)[O-])c(NC)c2c1N 22147305 JPUXHUSGRUFYGE-UHFFFAOYSA-N 296.308 2.005 10 50 CECA CN(C)c1ccc(CNS(=O)(=O)c2cccs2)cc1 7908250 CUKGNFMEBXSRBG-UHFFFAOYSA-N 296.417 2.293 10 50 CECA O=C1NC(=S)S/C1=C\c1cccc([N+](=O)[O-])c1 12339016 AVXJAQDWWJILLN-YVMONPNESA-N 266.303 2.084 10 50 CECA Cc1ccc(O)c([C@H](C(=O)O)N2Cc3ccccc3C2=O)c1 2356139583 SXRILUWPEFDQCD-OAHLLOKOSA-N 297.310 2.482 10 50 CECA [N-]=[N+]=NCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O 86012798 AJSSCUILIXXVCD-UHFFFAOYSA-N 281.275 2.328 10 50 CECA O=C1c2ccc3ccccc3c2C(=O)c2nsnc21 38420212 YLGLMGGRZIKTRY-UHFFFAOYSA-N 266.281 2.467 10 50 CECA Cc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 63162 XZFCSMMJLMBYLE-JLHYYAGUSA-N 288.372 2.298 10 50 CECA O=C1c2ccccc2C(=O)[C@@]23O[C@]12[C@H]1C=C[C@H]3CC1 100972157 IHJOVZZIOCCLQD-VCXDHIOWSA-N 252.269 2.169 10 50 CECA COCc1cc(CN[C@H](C)c2n[nH]c(C)n2)ccc1OC 952992147 XQCSZQMLADHXEK-SNVBAGLBSA-N 290.367 2.119 10 50 CECA CCN1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1 19633596 ODMFTOZHMMQCGJ-AATRIKPKSA-N 273.424 2.403 10 50 CECA O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 5842416 JVXZRQGOGOXCEC-UHFFFAOYSA-N 286.239 2.282 10 50 CECA biogenic,in-vivo COC(=O)c1cc(-c2ccnc3c2ccn3C)c[nH]1 72408737 JZGTZYVCPRHYRC-UHFFFAOYSA-N 255.277 2.355 10 50 CECA COc1ccc([C@@H](C)NC(=O)CN=[N+]=[N-])cc1OC 1775973816 ZCLDDZPDWREFTR-MRVPVSSYSA-N 264.285 2.191 10 50 CECA CCN1C(=O)/C(=C\c2ccncc2)SC1=S 4455934 RHKBQMIJJIQKGI-VQHVLOKHSA-N 250.348 2.303 10 50 CECA CCOC(=O)c1ccccc1N1C(=O)CSC1=S 1149564 MKEULIIWVMWLQE-UHFFFAOYSA-N 281.358 2.228 10 50 CECA O=[N+]([O-])c1ccc(O)c([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c1 22017503 OMSRDAVRMZNSER-QEJZJMRPSA-N 292.335 2.256 10 50 CECA C/C(=C1\SC(=S)NC1=O)c1cccc(O)c1 1319410 ZCPCMWDOKOEAKZ-RMKNXTFCSA-N 251.332 2.271 10 50 CECA O=C(N[C@H]1[C@@H]2c3ccccc3C[C@H]21)c1cccc(O)c1O 193137299 WHNNJRLGYFVROA-BPLDGKMQSA-N 281.311 2.166 10 50 CECA CCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@@H]21 4140576 LQFSYWYGZHWLIW-COPLHBTASA-N 287.315 2.402 10 50 CECA CCN(CC)c1ccc(CN2C(=O)N[C@H](C)C2=O)cc1F 170592545 HYARPMXSJJUQFX-SNVBAGLBSA-N 293.342 2.112 10 50 CECA CCN1C(=O)/C(=C\C=C2\SCCN2C)SC1=S 5591686 WBOILOFIBGGYFC-KBXRYBNXSA-N 286.447 2.271 10 50 CECA CC(=O)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 4292070 LOUBIJQIOFNZDP-OAHLLOKOSA-N 281.315 2.485 10 50 CECA CCOC(=O)[C@@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@@H]12 195415626 VTFJMPZCUSAADD-DRCTWCGVSA-N 259.305 2.409 10 50 CECA O=C(NCc1ccccc1O)[C@]1(c2ccccc2)CCCN1 1616030268 AHXPVURYPRRTGY-GOSISDBHSA-N 296.370 2.287 10 50 CECA Cc1cccc(O)c1CN[C@@H]1CCC[C@H](S(C)(=O)=O)C1 606445381 COIWCSHGOACOKG-OLZOCXBDSA-N 297.420 2.146 10 50 CECA NC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1 32115 QKLUPFPOWJEUQM-UHFFFAOYSA-N 284.359 2.243 10 50 CECA O=C(C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 1747290 IUBVHENRQMZUQG-UHFFFAOYSA-N 298.250 2.210 10 50 CECA Cc1occc1CN(C)C(=O)c1cccc(O)c1O 126283512 ABRLXRBGDVFEEK-UHFFFAOYSA-N 261.277 2.271 10 50 CECA CC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)(C(C)=O)C(C)=O 254554762 BBOXJQJKGNXZJE-UHFFFAOYSA-N 291.263 2.184 10 50 CECA CO[C@@H](C)c1nnc(NC(=O)Cc2ccc(N)cc2)s1 1529177730 FAPQXHZOQBKIBW-QMMMGPOBSA-N 292.364 2.009 10 50 CECA O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12 6536302 NXHQVROAKYDSNW-UHFFFAOYSA-N 286.239 2.282 10 50 CECA biogenic,in-vitro S=C1NNC2(CCCCCCCCCCC2)NN1 87654 FSQTVHANFAMYEX-UHFFFAOYSA-N 270.446 2.474 10 50 CECA CC1(C)[C@]2(C)CC[C@@]1(C(=O)NC1CCCCC1)C(=O)C2=O 1829328 RVQYQUPCDLQJSY-SJORKVTESA-N 291.391 2.400 10 50 CECA Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 4386893 LKAAQQLSMFYKJD-UHFFFAOYSA-N 299.349 2.370 10 50 CECA CCc1cccc(CN(C)[C@H](CC)C(=O)O)c1O 2325798346 RFSLSCVEXQFVKD-GFCCVEGCSA-N 251.326 2.250 10 50 CECA CC[C@H](NC[C@@H](C)[S@](C)=O)c1ccccc1O 119148902 DCNMRLJQSDQHED-YOIRWDDOSA-N 255.383 2.200 10 50 CECA Oc1cc2c(cc1CN1CCO[C@H]3CCCC[C@H]31)OCO2 230118772 XKWKAHISKDRAAC-OCCSQVGLSA-N 291.347 2.264 10 50 CECA CC(C)=C1C(=O)NN(c2ccc(Cl)cc2)C1=O 439115 IGYOBUIRJASMJO-UHFFFAOYSA-N 250.685 2.054 10 50 CECA O=C(Nc1ccc(O)c(O)c1)C1(C(F)(F)F)CC1 1775999490 UQCOSNQTLRVVEE-UHFFFAOYSA-N 261.199 2.379 10 50 CECA O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1cccc(O)c1O 193137325 WHNNJRLGYFVROA-VHDGCEQUSA-N 281.311 2.166 10 50 CECA CCO[C@@H]1C[C@](O)(CNCc2cc(F)ccc2O)C1(C)C 188053611 LMKCZIOMDZTAGA-ZBFHGGJFSA-N 297.370 2.187 10 50 CECA O=C(NC1CC1)c1nc(-c2ccc(-n3cccc3)cc2)no1 4623069 AYWHCWBCJJMSRP-UHFFFAOYSA-N 294.314 2.420 10 50 CECA COc1ccc(CCN2C(=O)[C@H](C)SC2=S)cc1 585152506 UFZRZUYUVZRUJJ-VIFPVBQESA-N 281.402 2.487 10 50 CECA CN(C)c1ccc(C=C2C(O)=NC(=S)N=C2O)cc1 18180762 UOUVLKPLCQPNES-UHFFFAOYSA-N 275.333 2.348 10 50 CECA CCOC(=O)CCNCc1ccc(OC)c(C)c1 45688376 KCIBQXONKHMNQB-UHFFFAOYSA-N 251.326 2.046 10 50 CECA CN(C)c1cccc(C(=O)NCc2ccc(O)cc2O)c1 1626838340 XLKWLJDWCUYMRH-UHFFFAOYSA-N 286.331 2.094 10 50 CECA O=C(Nc1ccc(O)cc1C(=O)O)c1cccs1 4454412 DVPYPJCHKZKOJU-UHFFFAOYSA-N 263.274 2.404 10 50 CECA CCOc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 215648 CPUQQAWPMQJSDZ-UHFFFAOYSA-N 291.303 2.217 10 50 CECA CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 4091242 WATKOIAPIUQRLV-UHFFFAOYSA-N 265.268 2.420 10 50 CECA CCc1cc(=O)oc2cc(C)c(CN(C)C)c(O)c12 20267249 WTKZVNMJOYGMIM-UHFFFAOYSA-N 261.321 2.431 10 50 CECA CN(C)c1ccc(CNC[C@]2(O)CCOC(C)(C)C2)cc1 2101423 DBTRIZJVKLKCRR-KRWDZBQOSA-N 292.423 2.162 10 50 CECA biogenic COc1cc2oc(=O)ccc2cc1C(=O)C(=O)C(C)C 1077991887 LLRDQHUKVOCOMA-UHFFFAOYSA-N 274.272 2.209 10 50 CECA biogenic CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3 116738 JCDVHVDEIKFSOG-UHFFFAOYSA-N 273.332 2.439 10 50 CECA biogenic C[C@@H](NS(C)(=O)=O)c1ccc(N2CCCCC2)cc1 71385017 LJQRIWKQLVORPT-GFCCVEGCSA-N 282.409 2.287 10 50 CECA Cc1ccc(O)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 453828 ACKWOVUTCDERGO-UVTDQMKNSA-N 294.310 2.162 10 50 CECA Cc1ccsc1/C=C1\SC(=S)N(CC(=O)O)C1=O 12576017 FQJIAHKVXNKTCV-YWEYNIOJSA-N 299.398 2.342 10 50 CECA CC1(C)OC[C@@H]2C[C@]21NCc1cc(F)ccc1O 529643989 LFPCWFJROPCPDE-HZMBPMFUSA-N 251.301 2.188 10 50 CECA CN(CC(=O)N1CCC1)c1ccc(-c2nccs2)cc1 408524761 YWMOLQQQWPRQIY-UHFFFAOYSA-N 287.388 2.479 10 50 CECA O=[N+]([O-])c1ccc(O)c([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c1 43157551 OMSRDAVRMZNSER-SNPRPXQTSA-N 292.335 2.256 10 50 CECA COCCNCc1cc(-c2nc(C)cnc2C)ccc1O 11966721 AWCYFKADRKMHBN-UHFFFAOYSA-N 287.363 2.202 10 50 CECA COc1ccc(N2CCNC[C@H]2C(F)(F)F)cc1 220955349 RVNFWTIZMUVBAD-NSHDSACASA-N 260.259 2.036 10 50 CECA Cc1cc(C)c2c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N2 1199698 ADCMEXLAMYRYJJ-NTMALXAHSA-N 290.369 2.115 10 50 CECA CON1CCC(N[C@H](C)c2cc(F)ccc2O)CC1 585087396 RLMRIRQJBGIRKX-SNVBAGLBSA-N 268.332 2.208 10 50 CECA N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12 3861625 ZMQUJOAYCWMNSD-UHFFFAOYSA-N 252.251 2.455 10 50 CECA CCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1 4552220 KXSVXMICRNGRGJ-UHFFFAOYSA-N 286.397 2.153 10 50 CECA CCOc1ccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)cc1 13563217 HFKCPCLFRYYXRG-LCYFTJDESA-N 287.315 2.046 10 50 CECA CCC1=N[C@H](c2ccc(O)cc2O)N(O)C1(C)C 23115538 OUQSNPQTCSNMLM-LBPRGKRZSA-N 250.298 2.431 10 50 CECA CC[C@H](NC[C@H](C)[S@](C)=O)c1ccccc1O 252584835 DCNMRLJQSDQHED-ZMNCSTGQSA-N 255.383 2.200 10 50 CECA CC[C@H](NC[C@@H](C)[S@](C)=O)c1ccccc1O 252584834 DCNMRLJQSDQHED-MOCULFSLSA-N 255.383 2.200 10 50 CECA COc1cccc(O)c1[C@H](C)N[C@H]1C[C@@H](O)C1(C)C 1615588544 RIHPGNDBJMEOMT-TVYUQYBPSA-N 265.353 2.211 10 50 CECA C[C@H](Nc1nccnc1N(C)C)c1ccccc1O 1704338491 TUXMXLJKCFRFST-JTQLQIEISA-N 258.325 2.421 10 50 CECA CC(C)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2826148 HQSCLCYSRWOWCW-UHFFFAOYSA-N 286.331 2.244 10 50 CECA CCN(CC)Cc1cc(C(C)=O)cc(OC)c1O 96026541 LVGVMJIYGRQGHK-UHFFFAOYSA-N 251.326 2.445 10 50 CECA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccncc1 241287515 LMBWBHUPVWQHGT-OAHLLOKOSA-N 281.315 2.485 10 50 CECA O=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccccc1 408872 YMOGWYQYIPPGRO-UHFFFAOYSA-N 280.279 2.070 10 50 CECA Cc1ccc([N+](=O)[O-])c2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4237776 MDIZWWWSVVGOAJ-RWEMILLDSA-N 274.276 2.442 10 50 CECA CC(C)C[N@]1C[C@H]1COc1ccc2c(c1)CCN2C 1875378443 DATINCZGSRQLBU-KBXCAEBGSA-N 260.381 2.398 10 50 CECA Cc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)o1 1803626 JDZVWSRSJLGWJK-WVXOVRIESA-N 297.357 2.262 10 50 CECA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S 5178568 OPCTXYOBPGILAL-YTDSJMIDSA-N 299.398 2.422 10 50 CECA COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O 4016162 HWHFKYJAAJPFQF-UHFFFAOYSA-N 268.268 2.479 10 50 CECA O=C(O)CN1C(=O)/C(=C\c2ccsc2)SC1=S 1059558 NHEGFDYEVYVPKD-XVNBXDOJSA-N 285.371 2.034 10 50 CECA O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-] 4783160 MBIJFIUDKPXMAV-UHFFFAOYSA-N 298.210 2.278 10 50 CECA COc1ccc(CN2CCC3(CCNCC3)CC2)c(O)c1 72140356 JIIINAHVHXWSKS-UHFFFAOYSA-N 290.407 2.366 10 50 CECA [N-]=[N+]=NCc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)cc1 952964917 YAJCAINSRWPLGC-NSHDSACASA-N 274.280 2.044 10 50 CECA CNC(C)(C)[C@@](C)(O)c1c(C)c(C)c(O)c(O)c1C 86032471 DBPCZSDOCOOTOR-HNNXBMFYSA-N 267.369 2.229 10 50 CECA Oc1cccc(CNc2ncnc3c2CCCC3)c1O 1616037263 FHIWSILHVBRNLW-UHFFFAOYSA-N 271.320 2.379 10 50 CECA O=C(O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 1234725 HNNIYYQDBWHDCQ-UITAMQMPSA-N 297.332 2.112 10 50 CECA O=C(O)[C@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2O)N1 87617 ARUVJGDFRGFHKM-APPZFPTMSA-N 294.159 2.487 10 50 CECA COc1cccc(CN2CCCN3CCC[C@H]3C2)c1O 65425093 WBUKAOPZWUWUKI-AWEZNQCLSA-N 276.380 2.071 10 50 CECA CC1=NN2C(=N)/C(=C\c3cccs3)C(=O)N=C2S1 4545037 ULJOAUPOQOZVNW-LWRNNSOOSA-N 276.346 2.387 10 50 CECA COc1ccc(N)c2c1C(=O)c1ccccc1C2=O 3874026 KXOGXZAXERYOTC-UHFFFAOYSA-N 253.257 2.053 10 50 CECA in-vivo O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O 388549 LULATDWLDJOKCX-UHFFFAOYSA-N 275.260 2.114 10 50 CECA biogenic,in-vitro Cc1nnc(NCc2cccc(Cl)c2O)nc1C 897392165 PNBPGJXOQDNTAP-UHFFFAOYSA-N 264.716 2.460 10 50 CECA O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2ccccc2O)C1 100504729 BGTJGEQBHLWNGX-ZFWWWQNUSA-N 296.370 2.173 10 50 CECA COc1cccc(C(=O)O)c1OCCCN=[N+]=[N-] 407947226 KOSSFFUUWJYFAL-UHFFFAOYSA-N 251.242 2.473 10 50 CECA CCOc1cccc(CN2CCN3CCC[C@H]3[C@@H]2C)c1O 584904425 WDHXEPFBIHEADJ-ZFWWWQNUSA-N 290.407 2.459 10 50 CECA Nc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl 499583 AUWJTBAFYTZISS-UHFFFAOYSA-N 257.076 2.005 10 50 CECA Oc1cccc(CNc2ncnc3c2ncn3C2CC2)c1O 952992036 IEEQLWLGFMUBJH-UHFFFAOYSA-N 297.318 2.185 10 50 CECA CC[C@@H](NC(=O)/C=C/CN(C)C)c1ccccc1O 1875375862 QFBAIJUFVKHSDY-UTSBKAFOSA-N 262.353 2.077 10 50 CECA CCCCn1nnnc1NCc1ccc(N(C)C)cc1 6710328 MMWCZOKNYFQVTR-UHFFFAOYSA-N 274.372 2.151 10 50 CECA c1cn2c(n1)CC[C@H](CNCc1ccc3c(c1)CCO3)C2 275646226 TZSXMEIBHVEGKC-CQSZACIVSA-N 283.375 2.170 10 50 CECA CN(C)c1ccc(/C=C/CN2CCC(O)CC2)cc1 216978 BRDGMSZMLGXIQW-ONEGZZNKSA-N 260.381 2.223 10 50 CECA CCN(CC)c1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 214420 LBMJJLYYURHYGP-HNNXBMFYSA-N 289.423 2.230 10 50 CECA COCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 2677633 IHZKIQOAPAJAKL-FLIBITNWSA-N 295.385 2.240 10 50 CECA O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc21 58376 YIIIUEPNRRQDPZ-UHFFFAOYSA-N 292.338 2.345 10 50 CECA CN1C(=O)C(=Cc2cccc3ccccc23)C(=O)N(C)C1=O 2826185 ASWNTWJFKRCDNA-UHFFFAOYSA-N 294.310 2.274 10 50 CECA CN(C)c1ccc([C@@H]2N(O)[C@H]3CCCC[C@H]3N2O)cc1 584904333 AODLHHZXIMVQJA-FICVDOATSA-N 277.368 2.458 10 50 CECA O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 18185774 IQPNAANSBPBGFQ-UHFFFAOYSA-N 286.239 2.282 10 50 CECA aggregator,endogenous,world Cc1cnc([C@H](C)CNC(=O)c2cccc(O)c2O)s1 193163063 DGHUKEROHNYRRQ-MRVPVSSYSA-N 292.360 2.396 10 50 CECA CC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)o1 16677635 CFZCJTJXYRDIKZ-UITAMQMPSA-N 267.331 2.313 10 50 CECA CCOc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1C 2878346 JXUNODQSZLPDDF-XFFZJAGNSA-N 294.401 2.469 10 50 CECA O=C(c1ccccc1)N1CCN(Cc2ccccc2O)CC1 55271265 PQOMDSIYYYPSLX-UHFFFAOYSA-N 296.370 2.350 10 50 CECA CN(C)C/C=C/C(=O)NCc1c(O)ccc2c1CCCC2 269093770 XVFGTAFIPQDWKL-VMPITWQZSA-N 288.391 2.005 10 50 CECA CC(C)(C)N1C(=O)NC(=O)C(=Cc2cccs2)C1=O 1857666687 SIRGLBUMCOEGNW-UHFFFAOYSA-N 278.333 2.008 10 50 CECA Cc1cccc(O)c1CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 606445374 COIWCSHGOACOKG-CHWSQXEVSA-N 297.420 2.146 10 50 CECA COc1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1 618900 PCOKOSRFMZFUCH-UHFFFAOYSA-N 297.358 2.053 10 50 CECA CC(=O)NN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 1200256 YMPHQZFPOXDNGL-YRNVUSSQSA-N 292.385 2.247 10 50 CECA CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O 87885 DYBJLCHNPQULLJ-UHFFFAOYSA-N 268.675 2.193 10 50 CECA COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O 3978794 FFWOKTFYGVYKIR-UHFFFAOYSA-N 284.267 2.190 10 50 CECA biogenic,in-vitro CC1=NN(c2ccccc2)C(=O)/C1=C\N1C[C@@H](C)O[C@H](C)C1 4865746 KJYZBASWFCQAEB-QYYZECACSA-N 299.374 2.402 10 50 CECA CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S 100078447 HLIACYSTIJITSD-CMDGGOBGSA-N 252.364 2.094 10 50 CECA CC(C)(C)OC(=O)N1C(=O)CCc2cc(N)ccc21 242522254 INYFPTXHNMNUJN-UHFFFAOYSA-N 262.309 2.483 10 50 CECA CCN1C(=O)/C(=C\c2ccccc2)C(C(=O)OC)=C1C 257901 UIFNCRXOZWSPEJ-RAXLEYEMSA-N 271.316 2.379 10 50 CECA Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)oc1C 173071 GMLSXPUWHDZXRS-UHFFFAOYSA-N 250.250 2.116 10 50 CECA COc1cc(C(=O)O)cc(OC)c1OCCCN=[N+]=[N-] 407947224 GYFTXSUDEUVHRE-UHFFFAOYSA-N 281.268 2.481 10 50 CECA COC(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S 4954507 CWWXHERCGXEXEN-VQHVLOKHSA-N 297.357 2.044 10 50 CECA Cc1c(C)c2cc(CN(C)C)c(O)c(C)c2oc1=O 2137843 OOLPFAPLHITWSP-UHFFFAOYSA-N 261.321 2.485 10 50 CECA biogenic Cn1c(=O)c(O)c(-c2cccnc2)c2ccccc21 526052418 DUVBDHNUVOOIBV-UHFFFAOYSA-N 252.273 2.306 10 50 CECA COc1ccc(N2CC3(CN(C(=O)CC(C)C)C3)C2)cc1 2356148754 QAPMFUHVYBAZSA-UHFFFAOYSA-N 288.391 2.390 10 50 CECA CNC(=O)c1cccc(NCc2cc(C)ccc2O)n1 158763256 ZDNRUQKGAMVQDB-UHFFFAOYSA-N 271.320 2.067 10 50 CECA c1cc2c(cc1CN[C@@H]1CN3CCC1CC3)CCCO2 534580342 JFCQWALMBXSLIJ-MRXNPFEDSA-N 272.392 2.195 10 50 CECA CC(C)[C@@H]1Nc2ccc(S(N)(=O)=O)cc2[C@H]2C=CC[C@@H]21 4058444 QAPGNKVYTHSMMC-HUBLWGQQSA-N 292.404 2.444 10 50 CECA O=C1C(c2ccccc2)=S=C2c3ccccc3C=NN12 334157256 GNLXQKPAIXQWRD-UHFFFAOYSA-N 278.336 2.308 10 50 CECA Oc1ccc(Br)cc1CN1CCC[C@H](O)C1 23281340 IOCNLYSHILJJEQ-NSHDSACASA-N 286.169 2.111 10 50 CECA CC(=O)NC1=NC(=O)/C(=C\c2ccccc2C)S1 318264 RLDLCMFOAIPJMR-YRNVUSSQSA-N 260.318 2.101 10 50 CECA Cc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 350950 LXPUOCCHIOCFKW-RVDMUPIBSA-N 278.311 2.456 10 50 CECA COC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3 2586299 BVAQXGSQZHXPEG-UHFFFAOYSA-N 276.317 2.184 10 50 CECA COc1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1 1357208 XBZGNTFSVIMJJR-UHFFFAOYSA-N 274.364 2.144 10 50 CECA COc1cc(O)ccc1NS(=O)(=O)c1ccccc1 408004 DGAUCIDGZUNHMO-UHFFFAOYSA-N 279.317 2.202 10 50 CECA CC(C)C[N@]1C[C@@H]1COc1ccc2c(c1)CCN2C 1875378446 DATINCZGSRQLBU-RDTXWAMCSA-N 260.381 2.398 10 50 CECA Cc1cc([N+](=O)[O-])cc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 19093802 FQMGHDYQCQVRST-BREBYQMCSA-N 274.276 2.442 10 50 CECA CC(C)(C)OC(=O)N1CC[C@H](NCc2ccc(N)cc2)C1 58573904 FIPCMCBPZFZPLZ-AWEZNQCLSA-N 291.395 2.368 10 50 CECA in-vitro S=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2 612159 XRBCUYUUANDJRM-UHFFFAOYSA-N 287.344 2.297 10 50 CECA Cc1cc(NS(=O)(=O)c2ccccc2N)ccc1O 90698 LDAUVHRNXLYUHU-UHFFFAOYSA-N 278.333 2.084 10 50 CECA CC(=O)NC1=NC(=O)/C(=C/C=C/c2ccccc2)S1 34138256 JXCAUUVJLZNENL-VQDMZCOGSA-N 272.329 2.349 10 50 CECA O=C(NCc1cc(O)ccc1O)Nc1ccc2c(n1)CCC2 1615057609 UUZBHOHUHINWBR-UHFFFAOYSA-N 299.330 2.303 10 50 CECA COc1cccc(CN(Cc2cnn(C)c2)C2CC2)c1O 65501430 WPQHSWGFRGQVHZ-UHFFFAOYSA-N 287.363 2.299 10 50 CECA c1cn2c(n1)CC[C@@H](CNCc1ccc3c(c1)CCO3)C2 275646221 TZSXMEIBHVEGKC-AWEZNQCLSA-N 283.375 2.170 10 50 CECA CC(C)NC(=O)C1CCN(Cc2ccccc2O)CC1 6364684 IRVKEDYCQCMVIJ-UHFFFAOYSA-N 276.380 2.129 10 50 CECA Cc1oc2ccc(O)c(CN3CCOCC3)c2c1[C@@H](C)O 20028425 BNHAMFHGPKZTNM-SNVBAGLBSA-N 291.347 2.332 10 50 CECA O=C1CCN(C(=O)/C=C/c2cccnc2)c2ccccc2N1 118655321 PJMZLNKMWDVBGR-BQYQJAHWSA-N 293.326 2.470 10 50 CECA CN1CCC(N(C)Cc2ccc(N(C)C)cc2)CC1 201102 PALROEMTEXFBIR-UHFFFAOYSA-N 261.413 2.279 10 50 CECA CN(C)c1ccc(CNC[C@@]2(O)CCOC(C)(C)C2)cc1 2101421 DBTRIZJVKLKCRR-QGZVFWFLSA-N 292.423 2.162 10 50 CECA biogenic