smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc(CNc2cc(C)ccc2O)c1O 397901 OQPHTEZSGQTINC-UHFFFAOYSA-N 259.305 3.027 10 50 CGCA CC[C@H](N[C@H](C)C[C@@H]1CCCO1)c1ccccc1O 253430789 SFLGLNBWQJBHLX-IPYPFGDCSA-N 263.381 3.391 10 50 CGCA Cc1ccc2c(c1)CN(Cc1ccccc1O)C[C@@H](C)O2 11840152 MUVKMKIEAOZUTL-CQSZACIVSA-N 283.371 3.484 10 50 CGCA C[C@@H](c1ccncc1)N(C)Cc1cc(F)ccc1O 67934851 HZHHQQBODGRBHS-NSHDSACASA-N 260.312 3.119 10 50 CGCA Cc1ccc([C@]2(C)NN=C(c3ccccc3O)S2)o1 341744 TUKPOHPPMVSNTQ-CQSZACIVSA-N 274.345 3.165 10 50 CGCA Cn1ccc2c(-c3cccc4c(N)ccnc34)ccnc21 77393409 FPMWOTGMQRJJKW-UHFFFAOYSA-N 274.327 3.371 10 50 CGCA CCCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 5193479 SPBRUNBZOQIJBX-UHFFFAOYSA-N 293.322 3.201 10 50 CGCA CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 73778 VCQZJTWUKZDGCP-UHFFFAOYSA-N 291.372 3.316 10 50 CGCA O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc21 462909 BVNGLDZPIYEPFP-MDZDMXLPSA-N 294.310 3.197 10 50 CGCA O=C1N=C(S)S/C1=C/c1ccc(Cl)s1 6334994 CSUVQSLUHHQEMY-HWKANZROSA-N 261.780 3.302 10 50 CGCA CC(C)C(=O)N(Cc1ccc(N(C)C)cc1)c1ccccn1 28288291 KESQJRMIZRBPQY-UHFFFAOYSA-N 297.402 3.337 10 50 CGCA O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1 4404103 CNYMBHPFLJWLJW-BUHFOSPRSA-N 278.289 3.054 10 50 CGCA in-vitro CC[C@H](NC[C@H]1CSCCS1)c1ccccc1O 119201123 BVRWFZGUDBLTHV-AAEUAGOBSA-N 283.462 3.282 10 50 CGCA CCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1 170299 INHIPLWUOJQIIQ-UHFFFAOYSA-N 271.316 3.083 10 50 CGCA in-vitro C[C@H](c1ccncc1)N(C)Cc1cc(F)ccc1O 67934852 HZHHQQBODGRBHS-LLVKDONJSA-N 260.312 3.119 10 50 CGCA CCN(CC)c1ccc(CN2CCC[C@@H](C)C2)c(O)c1 16662712 OPKMEPUMHCTSNN-CQSZACIVSA-N 276.424 3.470 10 50 CGCA O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(F)cc1 14021232 DGLOXERRGBCSQP-RAXLEYEMSA-N 290.363 3.282 10 50 CGCA CCOC(=O)/C(=C/c1ccc(OC)c(F)c1)N=[N+]=[N-] 263623047 DEYLWZNOMZFAJQ-YFHOEESVSA-N 265.244 3.049 10 50 CGCA CCCCN1C(=O)/C(=C\c2ccccc2O)SC1=S 4579215 DGUWFVJPJASMDN-FMIVXFBMSA-N 293.413 3.394 10 50 CGCA CCN(CC)c1ccc(CN2CCSCC2)cc1 4980605 DGTSKFWYICLFFL-UHFFFAOYSA-N 264.438 3.082 10 50 CGCA CCc1cc(N[C@@H](C)c2ccccc2O)n2nccc2n1 72418563 SEZDVRXABKQODI-NSHDSACASA-N 282.347 3.170 10 50 CGCA CCN1C(=O)/C(=C\c2ccc(C)s2)SC1=S 4819299 IWMQADSRHDWEPI-RMKNXTFCSA-N 269.416 3.278 10 50 CGCA COc1cccc(O)c1CN(C)Cc1sccc1C 65527032 LRIJNIYXVGMLJO-UHFFFAOYSA-N 277.389 3.403 10 50 CGCA COc1ccc(CNc2ccc3c(c2)ncn3C)cc1 237895 AHACXCIWDOFLAO-UHFFFAOYSA-N 267.332 3.194 10 50 CGCA COc1cccc(O)c1CN1CC[C@H]1c1ccc(F)cc1 65526227 MJBMEAWRNOLJLG-HNNXBMFYSA-N 287.334 3.487 10 50 CGCA C[C@@H]1CN(Cc2c(O)ccc3ccccc23)C[C@@H](C)O1 19633508 XQGBNZQDVMIJNZ-CHWSQXEVSA-N 271.360 3.155 10 50 CGCA O=C(NCc1c(O)ccc2ccccc12)c1ccccc1 301184 BTWZPFYRWQFDCW-UHFFFAOYSA-N 277.323 3.475 10 50 CGCA C[C@H]1CCCN(C(=O)c2ccc(/N=N/C(N)=O)cc2)CC1 1875268382 SLXSLDRAOPKKOK-SHYALIGYSA-N 288.351 3.111 10 50 CGCA CCCN1CCCc2cc(CNCCCOCC)ccc21 32919788 SLVPWFMPCZDURO-UHFFFAOYSA-N 290.451 3.365 10 50 CGCA Oc1cccc2c1[C@H](NCCc1ccc3c[nH]nc3c1)CC2 834793981 LHNCQTQGLLEJDA-OAHLLOKOSA-N 293.370 3.088 10 50 CGCA CC(=C\c1ccccc1)/C=C1/SC(=S)NC1=O 4953880 YUDRVKDFMJRZMZ-BIZFVBGRSA-N 261.371 3.122 10 50 CGCA CN(Cc1ccccc1O)[C@@H]1C[C@H]1c1ccccc1 241132739 JLIKXXYCZQPDJU-JKSUJKDBSA-N 253.345 3.380 10 50 CGCA CC(C)N1C(=O)/C(=C\c2cccs2)SC1=S 5049827 PDIVOXNKNPHDHM-RMKNXTFCSA-N 269.416 3.358 10 50 CGCA CN(c1ccc(CNCCC(=O)O)cc1)C1CCCCC1 1776003762 GUPKMCPTUCOBKV-UHFFFAOYSA-N 290.407 3.020 10 50 CGCA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccccc1O 102268843 LKMOBUZCNODMQM-HEWTWTGNSA-N 294.314 3.267 10 50 CGCA CCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S 1154466 VPENWLYRNLZGIL-XFXZXTDPSA-N 293.413 3.306 10 50 CGCA CC(C)CN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S 5497857 GPURHDUTZUYAFI-KPKJPENVSA-N 293.413 3.249 10 50 CGCA COc1ccc(OC)c(C2=C/C(=C/c3ccco3)C(=O)O2)c1 277095 XAKAGYCOHKUGDP-FLIBITNWSA-N 298.294 3.278 10 50 CGCA CC(C)(CO)[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21 34022721 CJRZFRLQNHKDCY-YWPYICTPSA-N 288.347 3.067 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C)o1 5942761 FLBWUVLFLFPIKH-GDNBJRDFSA-N 266.300 3.394 10 50 CGCA CN(Cc1ccc(O)c(O)c1)Cc1cnc2ccccc2c1 67947687 OCNIHFBFZCAWDK-UHFFFAOYSA-N 294.354 3.278 10 50 CGCA Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1 285479 RRJPGPRPHYFFOV-UHFFFAOYSA-N 253.305 3.189 10 50 CGCA CCN1/C(=C/c2cccc[n+]2C)Sc2ccccc21 4530202 GMUPGODPNRIGPC-UHFFFAOYSA-N 269.393 3.442 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1C 4942475 KCLRYBUQDOZUTL-QGZVFWFLSA-N 294.354 3.398 10 50 CGCA CC[C@@H](NC[C@@H]1CSCCS1)c1ccccc1O 119201001 BVRWFZGUDBLTHV-DGCLKSJQSA-N 283.462 3.282 10 50 CGCA CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(N)cc2)C1 12957736 UHZBDRFKBJLUTD-AWEZNQCLSA-N 292.379 3.047 10 50 CGCA O=C1/C(=C\c2cccnc2)SC(=S)N1c1ccccc1 4693011 ACEBUKNCKLMIFE-UKTHLTGXSA-N 298.392 3.487 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1C 4942474 KCLRYBUQDOZUTL-KRWDZBQOSA-N 294.354 3.398 10 50 CGCA Cc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 13114129 BBOPZMIUSLVPJX-RAXLEYEMSA-N 272.373 3.061 10 50 CGCA [N-]=[N+]=NCc1ccccc1N1C(=O)c2ccccc2C1=O 98181752 NIBDRWJDRIOLFI-UHFFFAOYSA-N 278.271 3.298 10 50 CGCA CC(C)=C1SC(=S)N(CNc2ccccc2)C1=O 334160649 JJLNXVFGXIVCDQ-UHFFFAOYSA-N 278.402 3.210 10 50 CGCA C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1ccccc1O 241213402 KONUQGQVASVLKN-DDUYRFODSA-N 273.376 3.000 10 50 CGCA COc1cccc(CNc2cc(F)ccc2C)c1O 41948 AVJTZGXSIBADQY-UHFFFAOYSA-N 261.296 3.460 10 50 CGCA Cc1ccc(NCc2cc(Br)ccc2O)nc1 31566 HAWKCEGJJOBGMS-UHFFFAOYSA-N 293.164 3.470 10 50 CGCA CCN(CC)Cc1cc(Cl)c2cccnc2c1O 21670351 QDFFXEIFWNNJJU-UHFFFAOYSA-N 264.756 3.436 10 50 CGCA CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2 4978461 IVXUMDDLAVITOW-UHFFFAOYSA-N 286.360 3.483 10 50 CGCA CCN1CCCc2cc(CNC3CCCC3)ccc21 32919779 OCPFRXNJHYZCGT-UHFFFAOYSA-N 258.409 3.491 10 50 CGCA in-vitro CC1=NN(c2ccccc2)C(=O)C1=C1SCCS1 104725 UXLPBHIVTDXRPX-UHFFFAOYSA-N 276.386 3.101 10 50 CGCA CC(C)c1ccc(O)c(CN2CCN3C[C@@H](C)C[C@H]3C2)c1 2325854276 VWDUGUJVLVHTDY-YOEHRIQHSA-N 288.435 3.042 10 50 CGCA CC[C@@H](c1cccnc1)N(C)Cc1cccc(OC)c1O 65462852 CVGXATSWPYBJCB-HNNXBMFYSA-N 286.375 3.379 10 50 CGCA C[C@@H]1CCCN(Cc2cc(Br)ccc2O)C1 16662753 SIGMHOKIHYUICP-SNVBAGLBSA-N 284.197 3.387 10 50 CGCA COc1ccc(O)c([C@H]2NN=C(c3ccccc3)S2)c1 366905 UZGGPKOPRNHZCP-HNNXBMFYSA-N 286.356 3.098 10 50 CGCA CCn1ncnc1-c1c(C)c2cccc(C)c2n1C 823609658 DCRYGXWKCPIGAI-UHFFFAOYSA-N 254.337 3.074 10 50 CGCA C[C@H](N[C@@H]1[C@H]2CCO[C@H]2C12CCC2)c1cc(F)ccc1O 239667350 BPRXTPIJUOGEQY-PBXWNFIWSA-N 291.366 3.140 10 50 CGCA Nc1ccc(OCCCCCOc2ccc(N)cc2)cc1 2039941 SLHXQWDUYXSTPA-UHFFFAOYSA-N 286.375 3.479 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(F)cc1 4942478 BEODPVVYJLYDLW-INIZCTEOSA-N 298.317 3.229 10 50 CGCA CC1(C)CC(=O)C(N=Nc2ccc(F)cc2)C(=O)C1 245239997 JJNGQLJDGXFBKU-UHFFFAOYSA-N 262.284 3.236 10 50 CGCA Cc1nc(C)c(C)c(N[C@@H](C)c2ccccc2O)n1 91724508 YTWQIMPZYMMNAZ-NSHDSACASA-N 257.337 3.281 10 50 CGCA Cc1ccc(C)n1-c1ncccc1Br 83891832 SADHFLDUJLSDPH-UHFFFAOYSA-N 251.127 3.252 10 50 CGCA in-vitro COc1cccc(CNc2ccc(F)cc2F)c1O 403762 PDPXRHUKAXIESG-UHFFFAOYSA-N 265.259 3.291 10 50 CGCA CC[C@@H](NCc1ccc(Cl)cc1O)c1ncccn1 1875288083 NBTMQUFSPIFILG-GFCCVEGCSA-N 277.755 3.077 10 50 CGCA C[C@@H](NC[C@@H](O)c1ccc(F)cc1F)c1ccccc1O 879649820 VTRVLTWZSKVYED-QLJPJBMISA-N 293.313 3.055 10 50 CGCA CCOC(=O)C[C@H](c1ccc(N)cc1)n1c(C)ccc1C 4052858 RGSGKYLEGHZUBS-MRXNPFEDSA-N 286.375 3.230 10 50 CGCA CC(=O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2 1402103 REEFMQPDRZRSSQ-UHFFFAOYSA-N 281.311 3.138 10 50 CGCA Cc1c(Cl)ccc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234942 XFHJYHWLYWRLBP-IGJMFERPSA-N 263.724 3.187 10 50 CGCA Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1Oc1ccccc1 302226 DUXOQCAGGZICSV-UHFFFAOYSA-N 298.298 3.294 10 50 CGCA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N)cc1 19736536 MJQZLXXNBPCMCV-SNVBAGLBSA-N 290.750 3.328 10 50 CGCA Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 5994 QJQORSLQNXDVGE-UHFFFAOYSA-N 292.342 3.168 10 50 CGCA biogenic,world CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1O 481189 LDBNDVCHBUXERR-MRXNPFEDSA-N 280.327 3.090 10 50 CGCA CC(C)CN1C(=O)/C(=C/c2ccco2)SC1=S 2707186 QFAMMRMTPCULPD-POHAHGRESA-N 267.375 3.137 10 50 CGCA O=C1c2ccccc2C(=O)c2oc(-c3ccccc3)nc21 3630249 CMYQQADDUUDCCA-UHFFFAOYSA-N 275.263 3.117 10 50 CGCA [N-]=[N+]=C[C@@H]1[C@H](C=[N+]=[N-])CC2=C[C@H](c3ccccc3)C=C[C@@H]21 4571201 GPHUTUPMYKRYIT-BSWAZPDLSA-N 276.343 3.120 10 50 CGCA Cc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12 5047288 MOGCSGUMZOTCPB-UHFFFAOYSA-N 283.327 3.022 10 50 CGCA CC(C)(C)OC(=O)NCCCCCOc1ccc(N)cc1 1857780718 HDAYUMBAFKBUSK-UHFFFAOYSA-N 294.395 3.343 10 50 CGCA CNCC/C=C1/c2ccccc2C[C@H](O)c2ccccc21 2170229 VAGXZGJKNUNLHK-QMDZLVRISA-N 279.383 3.317 10 50 CGCA in-vitro COc1ccc2[nH]c(C)c/c(=N\c3ccccc3O)c2c1 12444620 XQBRDVAYQUCUCM-UHFFFAOYSA-N 280.327 3.423 10 50 CGCA CN(C)c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1 978870 ZYUUIYWBOUAXRG-HNNXBMFYSA-N 299.399 3.155 10 50 CGCA COc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1 4829927 JZWFWYVVLKRCCO-CCEZHUSRSA-N 292.316 3.357 10 50 CGCA O=C(NCc1ccc(N2CCCC2)cc1)c1cccs1 10113503 NQIXUHCDFCFPBO-UHFFFAOYSA-N 286.400 3.278 10 50 CGCA CCOc1ccccc1NCc1cccc(OC)c1O 397801 ADVWFYLTBOLMIO-UHFFFAOYSA-N 273.332 3.412 10 50 CGCA CC(C)N1C(=O)/C(=C/c2ccccc2)SC1=S 1190202 BGVUDYUGHVVZFP-FLIBITNWSA-N 263.387 3.296 10 50 CGCA CCOc1ccc(/C=C2/SC(=S)NC2=O)cc1Cl 1197864 JQVFPOFQAHHPOT-UXBLZVDNSA-N 299.804 3.228 10 50 CGCA O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccco1 4713733 ANWHJLMCTJKJIH-YRNVUSSQSA-N 291.353 3.274 10 50 CGCA CCSc1nnc2c(n1)OC(CC)=Nc1ccccc1-2 15017092 QSGVBDDSCINNJP-UHFFFAOYSA-N 286.360 3.483 10 50 CGCA CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3 265955 HUALQAGSQPUHSR-UHFFFAOYSA-N 264.284 3.471 10 50 CGCA CCC1=Nc2ccccc2-c2nnc(SC)nc2O1 527837 UIPKHDYTPHFKST-UHFFFAOYSA-N 272.333 3.093 10 50 CGCA CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1O 4292035 BZFFOSSMICREAD-KRWDZBQOSA-N 294.354 3.398 10 50 CGCA CC[C@@H](N[C@H](CO)Cc1cccc(C)c1)c1ccccc1O 191596151 QSMWXKDDYJFSEB-FUHWJXTLSA-N 299.414 3.345 10 50 CGCA C[C@@H]1CCCN(Cc2cc(-c3ncccn3)ccc2O)C1 11838822 UYUJJAPIWJPUKM-CYBMUJFWSA-N 283.375 3.081 10 50 CGCA CC[C@@H](N[C@@H](CO)Cc1cccc(C)c1)c1ccccc1O 191596186 QSMWXKDDYJFSEB-SJLPKXTDSA-N 299.414 3.345 10 50 CGCA Oc1ccc(-c2csc(NCc3ccco3)n2)cc1O 460218 RMJLNDXBOYWHMG-UHFFFAOYSA-N 288.328 3.426 10 50 CGCA [N-]=[N+]=NCCCOc1cc(Cl)ccc1C(=O)O 306147533 ABJYLINGZBRLAY-UHFFFAOYSA-N 255.661 3.117 10 50 CGCA CCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 1162232 ZEDRUKGJUDJBJZ-FLIBITNWSA-N 279.386 3.003 10 50 CGCA CN(C)c1ccc2c(c1)Oc1c(ccc(O)c1O)N2 96026484 CYSZOPFQHIXGQC-UHFFFAOYSA-N 258.277 3.013 10 50 CGCA CCn1c(NCc2ccc(OC)cc2O)nc2ccccc21 285511 SULZTWOOYZOSCA-UHFFFAOYSA-N 297.358 3.383 10 50 CGCA O=C1OC(c2ccccc2)=C/C1=C\c1ccc([N+](=O)[O-])o1 16265874 XNHMVABEMUQOQT-DHZHZOJOSA-N 283.239 3.169 10 50 CGCA Oc1ccc(Cl)cc1[C@@H]1CC(c2ccco2)=NN1 170624002 DGEBIFXTKLZRPE-JTQLQIEISA-N 262.696 3.077 10 50 CGCA Cc1cc2ccccn2c1C(=S)NC(=O)c1ccccc1 167502 BHOBISIBABIPEN-UHFFFAOYSA-N 294.379 3.353 10 50 CGCA Cc1ccc([N+](=O)[O-])cc1NCc1ccccc1O 2164966 OROJANCTMMLZLB-UHFFFAOYSA-N 258.277 3.221 10 50 CGCA Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O 4829208 HVFDEWUPMDGDAM-CCEZHUSRSA-N 292.316 3.363 10 50 CGCA S=C(NCc1ccccn1)Nc1ccccc1Cl 172774 MTIGVNBPQVLRLS-UHFFFAOYSA-N 277.780 3.222 10 50 CGCA CN(C)c1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 3155989 XESYHIRNWNYSBP-MRXNPFEDSA-N 283.400 3.449 10 50 CGCA Nc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 23128311 KIQWOGJGKJGDSC-UHFFFAOYSA-N 282.677 3.453 10 50 CGCA CN(Cc1ccccc1O)[C@@H]1C[C@@H]1c1ccccc1 170591469 JLIKXXYCZQPDJU-HZPDHXFCSA-N 253.345 3.380 10 50 CGCA CC(=O)N[C@@H](c1ccccc1)c1ccc2cccnc2c1O 102525 KZNNRIRFHSGXIQ-INIZCTEOSA-N 292.338 3.166 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCC(C)CC1 1161952 HMDWDKSZBQQGOC-VBKFSLOCSA-N 283.375 3.025 10 50 CGCA CC[C@H](NCc1ccc(F)c(CO)c1)c1ccccc1O 156885762 YIDZICOJTWVJSY-INIZCTEOSA-N 289.350 3.265 10 50 CGCA O=C1NC(=S)S/C1=C/C=C/c1ccccc1Cl 1178111 OIBGDBDCAZOJBH-RVAGFXNCSA-N 281.789 3.385 10 50 CGCA Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O 460133 IVKGGQWGKCGHCS-UHFFFAOYSA-N 285.328 3.360 10 50 CGCA CC(C)C(=O)NCc1ccc(N2CCC[C@@H](C)C2)cc1 72115503 WCFQOSMUKRZBTN-CQSZACIVSA-N 274.408 3.195 10 50 CGCA CCCN(Cc1cc(-c2ncccn2)ccc1O)CC1CC1 11999321 GRRKDVDMUOHLHY-UHFFFAOYSA-N 297.402 3.471 10 50 CGCA CCn1cnc2cc(NCc3cccc(OC)c3O)ccc21 423350 BGTVYGBMHZOCPF-UHFFFAOYSA-N 297.358 3.383 10 50 CGCA O=[n+]1c2ccccc2n(O)c2ccc3ccccc3c21 104937377 QZSCIABUWORCNT-UHFFFAOYSA-N 263.276 3.100 10 50 CGCA Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O 457082 AUCSVSZFMRTDEB-UHFFFAOYSA-N 297.763 3.155 10 50 CGCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccccc1O 102268840 LKMOBUZCNODMQM-ZDBRSUKYSA-N 294.314 3.267 10 50 CGCA O[C@H](N=Nc1ccccc1)[C@H](O)N=Nc1ccccc1 257355697 CCIVHNKZFQSEHB-KBPBESRZSA-N 270.292 3.191 10 50 CGCA COc1ccc(O)c([C@H](C)NC(=O)C2=CCCCCC2)c1 131833976 KCMOIIMNGKSJAO-LBPRGKRZSA-N 289.375 3.469 10 50 CGCA Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C 100031761 SMKFYHOKXJUJOT-UHFFFAOYSA-N 266.300 3.325 10 50 CGCA in-vitro Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4955705 XGGLTPOHAVZWGU-UHFFFAOYSA-N 270.376 3.424 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccccc1 100149005 DSERYMNADDJALG-FOWTUZBSSA-N 277.327 3.405 10 50 CGCA COc1cccc(O)c1CN1CC[C@@H]1c1ccc(F)cc1 65526226 MJBMEAWRNOLJLG-OAHLLOKOSA-N 287.334 3.487 10 50 CGCA CC(C)(C)c1cccc(Cn2nnc3ccccc32)c1O 5284351 MTZBPOJHGDPBDI-UHFFFAOYSA-N 281.359 3.483 10 50 CGCA CC[C@H]1CCc2nc3sc(C(=O)OC)c(N)c3cc2C1 16527297 YTTRQYPEYASIPC-QMMMGPOBSA-N 290.388 3.180 10 50 CGCA CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S 19334196 RHZMETNSHFNDKQ-KPKJPENVSA-N 288.397 3.389 10 50 CGCA Oc1ccc2ccccc2c1Cn1nnc2ccccc21 406759 TWVIQXZGYIOOBY-UHFFFAOYSA-N 275.311 3.338 10 50 CGCA Nc1cccc2c1C(=O)c1cc(Cl)c(Cl)cc1C2=O 4773866 YFEHGCGWUWOAFA-UHFFFAOYSA-N 292.121 3.351 10 50 CGCA O=C1c2ccccc2-c2onc3c(Cl)cc(O)c1c23 262405 HTDYOSMGEZZCEX-UHFFFAOYSA-N 271.659 3.398 10 50 CGCA CNC(=S)Nc1ccc(C)cc1C(=O)c1ccccc1 385915 IZEMAPUZYNSDDT-UHFFFAOYSA-N 284.384 3.142 10 50 CGCA Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1 5730175 WOQXPLPDTBCBCT-UHFFFAOYSA-N 284.267 3.305 10 50 CGCA biogenic COc1ccc(-c2nc(CN=[N+]=[N-])c(C)o2)cc1OC 67172477 SWAIEPWXHADBFM-UHFFFAOYSA-N 274.280 3.478 10 50 CGCA COCc1cc(CN2CCCCC2)c(O)c2ncccc12 19790887 OKCHMQBXKMRHST-UHFFFAOYSA-N 286.375 3.073 10 50 CGCA COc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1O 22018237 RHYUZFCEMYDPQU-INIZCTEOSA-N 294.354 3.117 10 50 CGCA Oc1cc2c(c(Cl)c1O)CCNC[C@@H]2c1ccccc1 3783980 GHWJEDJMOVUXEC-CYBMUJFWSA-N 289.762 3.029 10 50 CGCA biogenic,in-vitro O[C@@H](N=Nc1ccccc1)[C@@H](O)N=Nc1ccccc1 257355699 CCIVHNKZFQSEHB-ZIAGYGMSSA-N 270.292 3.191 10 50 CGCA CC(=O)N[C@H](c1cccs1)c1ccc2cccnc2c1O 87303 IHMQFBFTOWOQNP-HNNXBMFYSA-N 298.367 3.227 10 50 CGCA O=C1N=C(S)S/C1=C\c1ccccc1Cl 1268951 AAIBSXUAGRXSIQ-YVMONPNESA-N 255.751 3.240 10 50 CGCA in-vitro C[C@H](N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1cc(F)ccc1O 134796983 BPRXTPIJUOGEQY-SPGJAERMSA-N 291.366 3.140 10 50 CGCA Cc1c(Cl)ccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21 2571733 XFHJYHWLYWRLBP-RVBZMBCESA-N 263.724 3.187 10 50 CGCA in-vitro COc1ccc(CNCc2ccc(N(C)C)cc2)cc1 378555 UMWLNIWSXCFEEZ-UHFFFAOYSA-N 270.376 3.051 10 50 CGCA Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1 244550 DASVXRJADIYRNJ-UHFFFAOYSA-N 261.346 3.271 10 50 CGCA in-vitro Cc1cc(Cl)cc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234938 QGBJKSXGAYOVCU-CWSCBRNRSA-N 263.724 3.187 10 50 CGCA CC[C@H](N[C@H](C)C[C@H]1CCCO1)c1ccccc1O 253430791 SFLGLNBWQJBHLX-NFAWXSAZSA-N 263.381 3.391 10 50 CGCA Cc1ccc(O)c(CNc2ccc(Br)cn2)c1 18115610 DZHIWQJEPAKXTF-UHFFFAOYSA-N 293.164 3.470 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1F 6590533 RWYJAWLXEKUKCZ-MRXNPFEDSA-N 298.317 3.229 10 50 CGCA CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12 4785896 AYBQHIDQEUQFOJ-UHFFFAOYSA-N 295.338 3.431 10 50 CGCA C/C(=C\c1ccc(N(C)C)cc1)c1cc[n+](C)cc1 223488652 AFZMONHMNFODQR-UHFFFAOYSA-N 253.369 3.138 10 50 CGCA S=C(NCc1ccccn1)Nc1cccc(Cl)c1 452563 YCZRGAOYIJGEPV-UHFFFAOYSA-N 277.780 3.222 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)cc1 13301160 QBFSAJXVYXGHKA-WJDWOHSUSA-N 278.311 3.198 10 50 CGCA CC[C@@H](Nc1cnn(CC(F)F)c1)c1ccccc1O 157389466 JTWPMOBDHUECJC-GFCCVEGCSA-N 281.306 3.417 10 50 CGCA Nc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1 11849447 OBZBETVHLLFIDT-UHFFFAOYSA-N 262.316 3.469 10 50 CGCA CN(C)Cc1c(O)ccc2occ([C@@H](O)c3ccccc3)c12 196731 AYDJMRPAQKVIRE-SFHVURJKSA-N 297.354 3.282 10 50 CGCA CCN(CC)CCN(C)C/C=C/c1ccc(N(C)C)cc1 22454653 YZMKGTNNZKBQMG-CMDGGOBGSA-N 289.467 3.039 10 50 CGCA CN(C)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 1601786 XRIMRWXYXFTWBM-UHFFFAOYSA-N 271.320 3.273 10 50 CGCA Cc1cccc(C2C(=O)c3ccccc3C2=O)c1C 103565756 MOBFAZXKPUIHSD-UHFFFAOYSA-N 250.297 3.466 10 50 CGCA COc1ccc(N2CCCCC2)c(Br)c1 218706290 FFMFSVRJQBWMPA-UHFFFAOYSA-N 270.170 3.448 10 50 CGCA Cc1ccc(C)n1-c1cccc(Br)n1 14983347 AEKQCMMJOMDJPC-UHFFFAOYSA-N 251.127 3.252 10 50 CGCA CCC(=O)N[C@H](C)c1ccc(N2CCCCC2)cc1 72116071 SKHPMCAOJBZQPY-CYBMUJFWSA-N 260.381 3.264 10 50 CGCA COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 196663 HXQRIHGYIOARQJ-UHFFFAOYSA-N 288.306 3.364 10 50 CGCA in-vivo CN(Cc1ccccc1O)[C@H]1C[C@H]1c1ccccc1 241132738 JLIKXXYCZQPDJU-HOTGVXAUSA-N 253.345 3.380 10 50 CGCA Cc1cnccc1CCNCc1cc(Cl)cc(F)c1O 685939731 NVTYPIKPGWPIEG-UHFFFAOYSA-N 294.757 3.220 10 50 CGCA O=C(NCc1ccc(N2CCCCC2)cc1)C1CCCC1 49740469 FHDYBSZVKJMGLT-UHFFFAOYSA-N 286.419 3.483 10 50 CGCA C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1cc(F)ccc1O 239667352 BPRXTPIJUOGEQY-XOPPTJLZSA-N 291.366 3.140 10 50 CGCA O=c1cc(-c2ccccc2)c2ccc(OC[C@H]3CO3)cc2o1 30822703 BEDZGEASNHBIOM-AWEZNQCLSA-N 294.306 3.238 10 50 CGCA CC1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 339998 MAMNADKGAVAZTA-KAMYIIQDSA-N 286.400 3.389 10 50 CGCA Oc1ccc(Br)cc1CNc1nccs1 463699 YVNIFKOJTGUKGD-UHFFFAOYSA-N 285.166 3.223 10 50 CGCA O=C(O)[C@H]1Nc2c(F)cc(Cl)cc2[C@H]2C=CC[C@@H]12 4234947 YVQNSJGKZSADBP-SXMVTHIZSA-N 267.687 3.018 10 50 CGCA CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3 34247 UAOUQDXIWHQNEH-UHFFFAOYSA-N 265.268 3.438 10 50 CGCA CC[C@H]1CCc2nc3sc(C(=O)O)c(N)c3cc2C1 12419162 IPIDTDZYXCEWQI-ZETCQYMHSA-N 276.361 3.092 10 50 CGCA Cc1ccc(O)c(CN(C)Cc2nc3ccc(F)cc3[nH]2)c1 67816940 KKHVJSJZXDYQRF-UHFFFAOYSA-N 299.349 3.348 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1F 6590532 RWYJAWLXEKUKCZ-INIZCTEOSA-N 298.317 3.229 10 50 CGCA Cc1cccc(CN2CCC3(CCOCC3)CC2)c1O 72159241 NYPVYASHNVCKTL-UHFFFAOYSA-N 275.392 3.093 10 50 CGCA Cc1nc(N)sc1-c1csc(Nc2cccnc2)n1 612703 TXTUDXNTPIORFT-UHFFFAOYSA-N 289.389 3.296 10 50 CGCA Cc1c(Cl)ccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234941 XFHJYHWLYWRLBP-RWEMILLDSA-N 263.724 3.187 10 50 CGCA in-vitro CCCCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S 4815953 WYSQOCWIYDTTJF-FMIVXFBMSA-N 293.413 3.394 10 50 CGCA CCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 16115900 HVQIPNYLPHCGCJ-XFXZXTDPSA-N 293.413 3.306 10 50 CGCA CC(C)[C@@H]1Nc2c(C(=O)O)cccc2[C@H]2C=CC[C@@H]21 4003417 PSKHTFSTWOYDKO-MJVIPROJSA-N 257.333 3.495 10 50 CGCA CCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 72194127 SQVMXCHFANPQEF-UHFFFAOYSA-N 298.294 3.139 10 50 CGCA Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 333957 SHUWDTVLRJIUBG-UHFFFAOYSA-N 277.707 3.258 10 50 CGCA CCCCN1CCCc2cc(CNCCCOC)ccc21 32919796 DFZVZXQKIXJUHP-UHFFFAOYSA-N 290.451 3.365 10 50 CGCA CCCCc1ccc2c(N)c(C(=O)OCC)sc2n1 1772716529 BDBJAGZHHPTQTE-UHFFFAOYSA-N 278.377 3.398 10 50 CGCA C[C@@H](NC(=O)N1CCCCCCC1)c1ccccc1O 534590100 GORVNTVEHHPMAI-CYBMUJFWSA-N 276.380 3.429 10 50 CGCA Cc1cc(C)cc(-n2c(C)cc(CC(=O)O)c2C)c1 3630590 KCKZRQBZOVWQSP-UHFFFAOYSA-N 257.333 3.338 10 50 CGCA Cc1ccc(O)c(CN(C)CCCn2nc(C)cc2C)c1 65369710 BHXGMRMUDAXPRB-UHFFFAOYSA-N 287.407 3.036 10 50 CGCA CC[C@H](N[C@@H](C)C[C@H]1CCCO1)c1ccccc1O 253430784 SFLGLNBWQJBHLX-GUTXKFCHSA-N 263.381 3.391 10 50 CGCA CCN1C(=O)/C(=C\c2cc(Cl)ccc2O)SC1=S 5008644 OZTPVWGKNYATFZ-UXBLZVDNSA-N 299.804 3.267 10 50 CGCA O=C1NN=C(c2ccccc2)C1=CNc1cccc(Cl)c1 2041706280 IPVVSZHJXBXIQR-UHFFFAOYSA-N 297.745 3.170 10 50 CGCA Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1 4116978 HCQIWJDOEHFBDB-UHFFFAOYSA-N 289.389 3.296 10 50 CGCA CCN(CC)c1ccc(Cn2nnc3ccccc32)cc1 5311807 JEVJEAIDFYWTOE-UHFFFAOYSA-N 280.375 3.326 10 50 CGCA COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1 27106486 UQRBFXIUUDJHSN-ONEGZZNKSA-N 272.300 3.285 10 50 CGCA biogenic,in-vitro CCOC(=O)c1sc2nc3c(cc2c1N)CCCCC3 2863402 QYUWQQWFUGSTTR-UHFFFAOYSA-N 290.388 3.324 10 50 CGCA COc1ccc(N2CCN(Cc3cccs3)CC2)cc1 55542875 KCZVEUSAXCREKC-UHFFFAOYSA-N 288.416 3.079 10 50 CGCA CC(C)[C@@H]1Nc2c(C(=O)O)cccc2[C@@H]2C=CC[C@H]12 2383792 PSKHTFSTWOYDKO-SUNKGSAMSA-N 257.333 3.495 10 50 CGCA CN(C)c1ccc(CN2CCc3ccccc3C2)cc1 239149 XJUDTSWWFPVDNI-UHFFFAOYSA-N 266.388 3.311 10 50 CGCA Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 109980 XOXBUERZFCPKDR-UHFFFAOYSA-N 295.186 3.492 10 50 CGCA Oc1ccc(-c2ccccc2)cc1CN1CCC[C@H](O)C1 12190868 LYWFRCHGEADYAL-KRWDZBQOSA-N 283.371 3.016 10 50 CGCA Oc1ccc(-c2ccccn2)cc1CNC1CCCC1 12038594 ZGFGPOHBEQYTLE-UHFFFAOYSA-N 268.360 3.486 10 50 CGCA CCOC(=O)c1sc2c(Cl)cccc2c1O 253496208 VVZADVLESMRACU-UHFFFAOYSA-N 256.710 3.437 10 50 CGCA CN(C)c1ccc(/C=C/c2n(C)c3ccccc3[n+]2C)cc1 137159784 WYFIBMMSEZQUBX-UHFFFAOYSA-N 292.406 3.239 10 50 CGCA CN(C)c1ccc(CNCC[C@@H]2CCOC(C)(C)C2)cc1 2095167 LYNJWUUDXAXRLP-OAHLLOKOSA-N 290.451 3.438 10 50 CGCA biogenic CC(=C\c1ccco1)/C=C1/SC(=S)N(C)C1=O 4819759 ZAFWGCQEPSDGOU-NBANWCDVSA-N 265.359 3.057 10 50 CGCA O=C1N=C(O)/C(=C\c2ccccc2)C(=O)N1c1ccccc1 8769103 ZSWFJWXHZHNSHE-SDNWHVSQSA-N 292.294 3.193 10 50 CGCA CC[C@H](N[C@@H](CO)Cc1cccc(C)c1)c1ccccc1O 191596168 QSMWXKDDYJFSEB-AEFFLSMTSA-N 299.414 3.345 10 50 CGCA O=c1oc2c(CN3CCCC3)c(O)ccc2c2ccccc12 5111510 VYMJNCHKAGHQRC-UHFFFAOYSA-N 295.338 3.248 10 50 CGCA CC(C)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 2707200 GPURHDUTZUYAFI-GHXNOFRVSA-N 293.413 3.249 10 50 CGCA Cc1ccc(O)c(CN(C)Cc2nc3ccccc3n2C)c1 65421393 BOSPBCQDKJXMAX-UHFFFAOYSA-N 295.386 3.219 10 50 CGCA COC(=O)C[C@H](c1ccc(F)cc1)n1c(C)ccc1C 1395112 ZEOGBFBQBNNAMC-OAHLLOKOSA-N 275.323 3.397 10 50 CGCA CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1 1218371 MNAKBGVLXHCDLP-JXMROGBWSA-N 265.359 3.210 10 50 CGCA aggregator CCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S 1182198 AJQZIMSVOOHOEU-URLRMUCDSA-N 253.392 3.107 10 50 CGCA Nc1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 4867565 BVLFAVCRJHBSOA-UHFFFAOYSA-N 294.402 3.317 10 50 CGCA O=C1OC(c2cccs2)=C/C1=C\c1ccc([N+](=O)[O-])o1 22478605 AHEPNWKXJOABLD-SOFGYWHQSA-N 289.268 3.231 10 50 CGCA CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1O 253429724 DFAYGXYBRVWZDC-MRXNPFEDSA-N 298.317 3.229 10 50 CGCA CCOc1ccc(N2COc3ccc(OC)cc3C2)cc1 111255 LKLXMMCMSRWZKJ-UHFFFAOYSA-N 285.343 3.450 10 50 CGCA COCCOCCSc1ncc(C(C)(C)C)s1 170664065 KFODSIBFSQPOIG-UHFFFAOYSA-N 275.439 3.196 10 50 CGCA C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cc(F)ccc1O 239667348 BPRXTPIJUOGEQY-GDJRKYJOSA-N 291.366 3.140 10 50 CGCA O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2)o1 1232212 LOXWDRJQRHUJBB-XYOKQWHBSA-N 287.365 3.435 10 50 CGCA Cc1cccc(N2C(=O)N=C(O)/C(=C\c3ccoc3)C2=O)c1 9041483 UXCBMSONMKDLSL-MDWZMJQESA-N 296.282 3.095 10 50 CGCA COc1cccc(CN2CCC[C@@H]2c2ccccn2)c1O 65458411 GZGQKVJIWZBYMF-OAHLLOKOSA-N 284.359 3.133 10 50 CGCA CC[C@@H](N[C@H](CO)Cc1ccc(C)cc1)c1ccccc1O 191578971 CMPYUZMTTGEIET-FUHWJXTLSA-N 299.414 3.345 10 50 CGCA Cc1ccsc1C=C1C(=O)OC2(CCCCC2)OC1=O 2532402 ODOSWAIPHJHTPM-UHFFFAOYSA-N 292.356 3.200 10 50 CGCA CC[C@H](NC[C@@H]1CSCCS1)c1ccccc1O 119200911 BVRWFZGUDBLTHV-YPMHNXCESA-N 283.462 3.282 10 50 CGCA CCOC(=O)c1sc2c(nc3ccc(Cl)cn32)c1O 45028117 UQOYFRCCCCLMJA-UHFFFAOYSA-N 296.735 3.085 10 50 CGCA C[C@H](N[C@H](C)c1cc(F)ccc1O)c1ccnc(O)c1 585085727 GLALOBRBEHZLIJ-VHSXEESVSA-N 276.311 3.044 10 50 CGCA CN(C)c1ccc(CNC(=O)Nc2ccccc2)cc1 18174749 RQUQIANKVCMYCH-UHFFFAOYSA-N 269.348 3.074 10 50 CGCA CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1 12339625 UAKWLVYMKBWHMX-PTNGSMBKSA-N 264.328 3.245 10 50 CGCA aggregator,in-vivo CCN(Cc1ccc(N(C)C)cc1)C[C@@H]1CCO[C@@H](C)C1 222196880 HLXLETNLSSFQGV-DOTOQJQBSA-N 290.451 3.390 10 50 CGCA CCCCN(Cc1ccncc1)C(=O)Cc1ccc(N)cc1 952966147 UJSVYFRIGBYECP-UHFFFAOYSA-N 297.402 3.035 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(O)c1 16667205 VIAOWTSFXUAHCK-WJDWOHSUSA-N 278.311 3.198 10 50 CGCA Oc1cc2c(cc1CN1CCO[C@@H]3CCCC[C@H]31)CCC2 230071588 HJWJJICWKSIEKO-SJLPKXTDSA-N 287.403 3.024 10 50 CGCA CCN1C(=O)/C(=C\N[C@@H]2CCC[C@H](C)[C@H]2C)SC1=S 245241460 FAFFKIDFHMLNIM-WOFCGZDCSA-N 298.477 3.122 10 50 CGCA CCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1 512026 CSTSZXNCVRLVAZ-UHFFFAOYSA-N 257.333 3.200 10 50 CGCA O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(F)c1 28336676 WFMSRGCRGRNBDP-UHFFFAOYSA-N 298.361 3.356 10 50 CGCA Cc1ccc(C)n1[C@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1 2510554 WAXRNUVGDLQRDQ-CQSZACIVSA-N 288.303 3.077 10 50 CGCA C[C@@H]1CCCCN1Cc1cc(-c2ncccn2)ccc1O 822409505 ATVDGDAUJJQNGX-CYBMUJFWSA-N 283.375 3.224 10 50 CGCA CC(C)c1c2cn[nH]c2nc2c1oc1c(O)c(O)ccc12 217701222 UYEHTPDRMBZUGP-UHFFFAOYSA-N 283.287 3.392 10 50 CGCA biogenic Oc1ccc2oc3ccccc3c2c1CN1CCOCC1 35324705 YTYHBHDEFGATPE-UHFFFAOYSA-N 283.327 3.124 10 50 CGCA COC[C@](C)(NCc1cc(F)ccc1O)c1ccccc1 154675389 WOLIFPNKIRWPDH-KRWDZBQOSA-N 289.350 3.183 10 50 CGCA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1O 4248193 RXUHDOBIGGDHQL-CYBMUJFWSA-N 286.356 3.151 10 50 CGCA C[C@@H](NC[C@H](O)c1ccc(F)cc1F)c1ccccc1O 879649819 VTRVLTWZSKVYED-HWPZZCPQSA-N 293.313 3.055 10 50 CGCA COc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1 5586447 KQKZEAUIHZNOJV-NTEUORMPSA-N 279.295 3.072 10 50 CGCA C=CC(=O)N(Cc1ccccc1O)c1ccc(OC)cc1 1875381037 IFHGVZPYPIBDJA-UHFFFAOYSA-N 283.327 3.120 10 50 CGCA Nc1c2c(cc3ccccc13)C(=O)c1ccccc1C2=O 4253411 ARCGDKBWDRCPJP-UHFFFAOYSA-N 273.291 3.197 10 50 CGCA O=C(O)C=C1c2ccccc2CCc2ccccc21 393135 ILBXUKMLUQJLHX-UHFFFAOYSA-N 250.297 3.302 10 50 CGCA CC(C)(CO)[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]21 101772390 CJRZFRLQNHKDCY-TYNCELHUSA-N 288.347 3.067 10 50 CGCA O=C1OC(c2ccccc2)=C/C1=C\c1ccc(O)cc1 4949384 WJCSTVGPRAYJPP-GXDHUFHOSA-N 264.280 3.374 10 50 CGCA Nc1sccc1C(=O)c1ccc(Br)cc1 415526 UEAXJDFGNXSVSK-UHFFFAOYSA-N 282.162 3.324 10 50 CGCA C[C@H](Cc1ccccc1)NCCc1ccc(N)cc1 4638864 HCZUSTFQEUQURY-CQSZACIVSA-N 254.377 3.032 10 50 CGCA Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1 84014 QNIIHIRGXOEHSK-UHFFFAOYSA-N 291.372 3.118 10 50 CGCA COCCCn1c(CCC(=O)O)ccc1-c1cccs1 2871709 UHWDVVGLOOPKRS-UHFFFAOYSA-N 293.388 3.270 10 50 CGCA CC[C@@H](NCCc1cn2c(n1)CCCC2)c1ccccc1O 155104329 NDFYOLASQFGJGW-MRXNPFEDSA-N 299.418 3.208 10 50 CGCA CC[C@H](NCC1(SC)CCOCC1)c1ccccc1O 156669480 TZGXCZOARLUGKX-AWEZNQCLSA-N 295.448 3.345 10 50 CGCA CC[C@@H]1CCc2nc3sc(C(=O)O)c(N)c3cc2C1 12419159 IPIDTDZYXCEWQI-SSDOTTSWSA-N 276.361 3.092 10 50 CGCA CCN(Cc1ccccc1)Cc1cc([N+](=O)[O-])ccc1O 4988722 MIVZUWJCOHJOJJ-UHFFFAOYSA-N 286.331 3.323 10 50 CGCA Oc1ccccc1[C@@H]1NN=C(c2ccccc2)S1 275120 GNWIRYWGLDZKRK-CQSZACIVSA-N 256.330 3.089 10 50 CGCA Cn1c(-c2ccccc2)cnc1SCc1cnns1 806585595 GFYFWENSTHKKFT-UHFFFAOYSA-N 288.401 3.231 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C)c1C 443835 BOUAFVMSMXSUPJ-GZTJUZNOSA-N 293.370 3.448 10 50 CGCA O=C1NC(=S)S/C1=C/c1ccc(Cl)cc1Cl 1038963 DUTNBAQMMZPIKM-FPYGCLRLSA-N 290.196 3.482 10 50 CGCA c1ccn(-c2ccc(-c3nc(C4CC4)n[nH]3)cc2)c1 65527072 BFOAGKSCGOVCBN-UHFFFAOYSA-N 250.305 3.140 10 50 CGCA C[C@H](N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1ccccc1O 134790274 KONUQGQVASVLKN-YUDUHTQSSA-N 273.376 3.000 10 50 CGCA O=C1c2ccccc2C(=O)c2cc([N+](=O)[O-])c(Cl)cc21 5379212 WMKVDDVASUJKHN-UHFFFAOYSA-N 287.658 3.024 10 50 CGCA [N-]=[N+]=C[C@@H]1CC2=C[C@H](c3ccccc3)C=C[C@@H]2[C@H]1C=[N+]=[N-] 257345422 GPHUTUPMYKRYIT-IWCQGFGOSA-N 276.343 3.120 10 50 CGCA Nc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 153370 LKVNUMLULPTKAU-UHFFFAOYSA-N 254.211 3.475 10 50 CGCA CCN(CC)Cc1cc(-c2cccc(OC)n2)ccc1O 14883166 VWJZUKRBDIVHRA-UHFFFAOYSA-N 286.375 3.305 10 50 CGCA Cc1cc(N(C)C)ccc1C[C@@H](C)N[C@H]1CCCSC1 840892518 ABGMCDYDPCJERC-ZBFHGGJFSA-N 292.492 3.477 10 50 CGCA CCN(CC)C(=O)NCc1c(O)ccc2ccccc12 1615056376 KAXULKNGJCXYAW-UHFFFAOYSA-N 272.348 3.097 10 50 CGCA CN(C)c1ccc(C2N(C)c3ccccc3N2C)cc1 225676 AKIIMLCQTGCWQQ-UHFFFAOYSA-N 267.376 3.337 10 50 CGCA C[C@@H](N[C@H](C)c1cc(F)ccc1O)c1ccnc(O)c1 585085725 GLALOBRBEHZLIJ-NXEZZACHSA-N 276.311 3.044 10 50 CGCA C[C@]12CC[C@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13319942 DILDHNKDVHLEQB-LRKKAQBJSA-N 288.387 3.315 10 50 CGCA in-vitro O=C1c2ccccc2-c2nnc(-c3cccs3)cc21 49852 YXVYRMDNIFLLPI-UHFFFAOYSA-N 264.309 3.417 10 50 CGCA CC1(C)C(c2ccccc2)=N[C@@H](c2ccccc2O)N1O 3141624 KTUDEUNORFCQCC-MRXNPFEDSA-N 282.343 3.364 10 50 CGCA Oc1ccc(F)cc1C1=NN[C@@H](c2ccccc2F)C1 235483 AQXZXOIZFNWCJU-CYBMUJFWSA-N 274.270 3.109 10 50 CGCA O=C1N=C(c2ccccc2)S/C1=C\c1ccc(O)c(O)c1 4356621 OLZUUIWGSCBTKJ-ZROIWOOFSA-N 297.335 3.159 10 50 CGCA COc1ccc(N2CCN(Cc3ccccc3C)CC2)cc1 55543955 HPHCUKDFMCPPBC-UHFFFAOYSA-N 296.414 3.326 10 50 CGCA CN(C)c1cc(F)c(/C=C/Br)cc1F 685964822 VCFNHRJTMLGFHS-ONEGZZNKSA-N 262.097 3.396 10 50 CGCA CN(C)c1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)cc1 1857725530 AOZBNLKMEDIRRE-CVEARBPZSA-N 285.391 3.092 10 50 CGCA CN(C)Cc1c(O)ccc2cc(-c3ccccc3)c(=O)oc12 4353823 SGXMZZRFNSFPBA-UHFFFAOYSA-N 295.338 3.227 10 50 CGCA biogenic CCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1 453453 BIIKXXGHWXUQPQ-UHFFFAOYSA-N 271.316 3.083 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N)cc1 12574573 NRKNTKKJXRDCRN-WJDWOHSUSA-N 277.327 3.075 10 50 CGCA Cc1ccc(C)n1[C@H](CC(=O)O)c1ccc(F)cc1 2510543 ACJYWEWYQOPYSW-CQSZACIVSA-N 261.296 3.308 10 50 CGCA Cc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12 19791724 AQNCUUIANDEMCX-UHFFFAOYSA-N 293.750 3.056 10 50 CGCA Cc1nc(C)c(C)c(N[C@H](C)c2ccccc2O)n1 91724509 YTWQIMPZYMMNAZ-LLVKDONJSA-N 257.337 3.281 10 50 CGCA COc1cccc(CNc2ccc3c(c2)ncn3C)c1 423347 NXAHBBNOVKKQNA-UHFFFAOYSA-N 267.332 3.194 10 50 CGCA O=C1c2ccccc2C(=O)c2cc(Br)ccc21 3897281 VTSDGYDTWADUJQ-UHFFFAOYSA-N 287.112 3.225 10 50 CGCA in-vitro CC(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1O 102532 KZNNRIRFHSGXIQ-MRXNPFEDSA-N 292.338 3.166 10 50 CGCA Cc1c(Cl)ccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 3684596 XFHJYHWLYWRLBP-ZDMBXUJBSA-N 263.724 3.187 10 50 CGCA in-vitro CCc1nc2sc(C(=O)OC)c(N)c2c2c1CCCC2 508252 IDKXWTFMQLZAJB-UHFFFAOYSA-N 290.388 3.106 10 50 CGCA Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=O)c1C 615725 ZKBVEXWNIXMILY-UHFFFAOYSA-N 258.277 3.123 10 50 CGCA Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2Cl)cc1 1509367 JBABSYKPXSSJIV-UHFFFAOYSA-N 297.763 3.155 10 50 CGCA CC(C)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 1188345 WGIKVQFNLLAWRH-XFFZJAGNSA-N 279.386 3.002 10 50 CGCA COc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55543940 ZPPYPAHTALOUPE-UHFFFAOYSA-N 282.387 3.017 10 50 CGCA CCc1cn[nH]c1[C@@H]1CCCN(Cc2ccccc2O)C1 20996769 KIKPEZGTXWFFME-OAHLLOKOSA-N 285.391 3.057 10 50 CGCA COc1ccc(CNc2ccc3c(c2)ncn3C)c(OC)c1 423351 FKXYZYIUEODLMK-UHFFFAOYSA-N 297.358 3.203 10 50 CGCA Oc1cc2c(cc1CN1CCO[C@H]3CCCC[C@H]31)CCC2 230071595 HJWJJICWKSIEKO-AEFFLSMTSA-N 287.403 3.024 10 50 CGCA COc1ccc(Cl)cc1/C=C1\SC(=S)N(C)C1=O 1160134 GSQKDFHIGGLCDC-POHAHGRESA-N 299.804 3.180 10 50 CGCA CCOC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O 290541 XBOJPRFDPAHDNO-UHFFFAOYSA-N 293.278 3.216 10 50 CGCA Cc1ccc([C@@]2(C)NN=C(c3ccccc3O)S2)o1 341742 TUKPOHPPMVSNTQ-AWEZNQCLSA-N 274.345 3.165 10 50 CGCA COc1ccc2c(c1)O[C@H](C)CN(Cc1ccccc1O)C2 55037015 XHBJVDLRWUHQJH-CYBMUJFWSA-N 299.370 3.184 10 50 CGCA O=C1NC(=S)S/C1=C/C=C/C=C/Nc1ccccc1 4015107 JZNLOLGXCITHPO-OTEQVJCXSA-N 288.397 3.200 10 50 CGCA COc1ccc(N2CCN(Cc3ccc(C)cc3)CC2)cc1 1227438 UYXDEWNCIHUTBR-UHFFFAOYSA-N 296.414 3.326 10 50 CGCA Cc1ccc(NCc2ccccc2O)cc1[N+](=O)[O-] 2164736 VWPZSNSVIMCGPQ-UHFFFAOYSA-N 258.277 3.221 10 50 CGCA O=C(Nc1ccc(-c2ncco2)cc1)c1cccc(O)c1O 193150962 DRSIDFIXGYZBFT-UHFFFAOYSA-N 296.282 3.005 10 50 CGCA Cc1c[nH]cc1C(=O)NCc1ccc(N2CCCCC2)cc1 408526065 QBAUNODMASSMQA-UHFFFAOYSA-N 297.402 3.243 10 50 CGCA Cc1ccc(CNc2ccc3c(c2)ncn3C)cc1 423327 DPLVOPYZUMUTDL-UHFFFAOYSA-N 251.333 3.494 10 50 CGCA CN(C)c1cccc(NC(=O)c2ccc(F)cc2)c1 308208 IHLLCRUGMQHUKN-UHFFFAOYSA-N 258.296 3.144 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccs1 13123848 WWOWZSMKXUITOH-CYBMUJFWSA-N 286.356 3.151 10 50 CGCA CC(C)(C)C(=O)C[C@]1(C)NN=C(c2ccccc2O)S1 432422 NRZIWNACEPSWOH-OAHLLOKOSA-N 292.404 3.112 10 50 CGCA Nc1ncccc1OCc1cccc(C(F)(F)F)c1 5762936 AEKGHWHESMVQCL-UHFFFAOYSA-N 268.238 3.262 10 50 CGCA C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccccc1O 241213404 KONUQGQVASVLKN-ZCDTZLGTSA-N 273.376 3.000 10 50 CGCA CC[C@@H]1c2cccn2CCN1Cc1cccc(OC)c1O 65492681 PKZZABGSCRHVJR-CQSZACIVSA-N 286.375 3.169 10 50 CGCA Oc1ccc(Br)cc1CNCc1ccccc1 5065128 XABUIEWCTSXDKR-UHFFFAOYSA-N 292.176 3.445 10 50 CGCA CN(C)c1ccc([C@@H]2NN=C(c3ccccc3O)S2)cc1 978871 ZYUUIYWBOUAXRG-OAHLLOKOSA-N 299.399 3.155 10 50 CGCA CC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1 100471294 OHSZZGXUYAWJQW-NSHDSACASA-N 263.297 3.170 10 50 CGCA CC[C@@H](N[C@@H](CO)Cc1ccc(C)cc1)c1ccccc1O 191578996 CMPYUZMTTGEIET-SJLPKXTDSA-N 299.414 3.345 10 50 CGCA CCCc1nc(CN(C)c2ccc(OC)c(Cl)c2)no1 121907930 MIXIBPUADXPTSY-UHFFFAOYSA-N 295.770 3.321 10 50 CGCA O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21 1383534 ORLUBUYLVCUFDE-UHFFFAOYSA-N 258.280 3.355 10 50 CGCA in-vivo O=C(CC[C@@H]1CCCO1)NCc1c(O)ccc2ccccc12 1558554638 TWEGIRTWALTWFZ-AWEZNQCLSA-N 299.370 3.121 10 50 CGCA Cc1cc(NC(=O)c2sc3ccccc3c2O)no1 15837147 IAOZPQYDZDPNRU-UHFFFAOYSA-N 274.301 3.156 10 50 CGCA COc1ccc(C2(C)C(=O)c3ccccc3C2=O)cc1 296361 STTYSTMPEYQFHL-UHFFFAOYSA-N 266.296 3.032 10 50 CGCA Cc1cc(/N=N/c2ccc3c(c2)OCCO3)c(N)cc1N 670417718 AOKCRWCBXSMKES-VHEBQXMUSA-N 284.319 3.346 10 50 CGCA COc1ccc(O)c([C@@H](C)NCc2ccoc2C)c1 584908564 MQPPRMPUUXBISW-SNVBAGLBSA-N 261.321 3.153 10 50 CGCA COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1 68516 XQVDJHJHLDXYIG-GDNBJRDFSA-N 299.370 3.015 10 50 CGCA Cc1ccc(C)n1-c1ccc(I)cn1 1383783 XPDQEPPMUTUFGT-UHFFFAOYSA-N 298.127 3.094 10 50 CGCA CN(Cc1ccccc1O)C[C@@H]1CCCN2CCCC[C@H]12 55370488 TUNXYINGEGMWPU-DOTOQJQBSA-N 288.435 3.089 10 50 CGCA CCCN(Cc1cccc(OCC)c1O)CC1CC1 23281941 APYLLCLMLJVFFB-UHFFFAOYSA-N 263.381 3.413 10 50 CGCA Nc1ccc(NC(=O)Cc2csc(-c3ccoc3)n2)cc1 170676174 HRQNTYSXJUIORO-UHFFFAOYSA-N 299.355 3.167 10 50 CGCA Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1 95606222 VEFSPVXJOXOAAZ-UHFFFAOYSA-N 296.581 3.185 10 50 CGCA CC(C)(C)OC(=O)N[C@H]1CC[C@H](CN=[N+]=[N-])CC1 263625297 YLULFYNXOXWRCK-MGCOHNPYSA-N 254.334 3.380 10 50 CGCA CN(C)c1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 3155988 XESYHIRNWNYSBP-INIZCTEOSA-N 283.400 3.449 10 50 CGCA O=C1CSC(=S)N1c1ccc(Cl)c(Cl)c1 1070851 NXAFOZVLSPGZQH-UHFFFAOYSA-N 278.185 3.358 10 50 CGCA CC[C@@H](C)Cc1nc(Cc2ccc(N)cc2)n(CC)n1 822620049 TXYZWUCRANPOMX-GFCCVEGCSA-N 272.396 3.060 10 50 CGCA CN(C)c1ccc(-c2nc([C@H]3CCOC3)cs2)cc1 273951128 UWJYBRCIGYSWIT-LBPRGKRZSA-N 274.389 3.380 10 50 CGCA Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12 615060 DLDOVDSFVAFCQE-UHFFFAOYSA-N 282.295 3.103 10 50 CGCA biogenic Cc1cccc(NCc2cc(Br)ccc2O)n1 18107468 DALPDDRZJYEVQA-UHFFFAOYSA-N 293.164 3.470 10 50 CGCA CN(C)c1ccc(OC[C@H]2C[N@@]2CC2CC2)c2ccccc12 1875384876 JRQXQKZSZPKWCE-QVKFZJNVSA-N 296.414 3.379 10 50 CGCA OCCCNc1c2ccccc2nc2ccccc12 4311135 NBKULGKZTNSHLL-UHFFFAOYSA-N 252.317 3.182 10 50 CGCA Cc1cc2c(n1-c1ccc(C(N)=O)cc1)CC(C)(C)CC2=O 384261 DGGDKWPNFSCGSD-UHFFFAOYSA-N 296.370 3.040 10 50 CGCA C[C@H]1CCCN(Cc2cc(Br)ccc2O)C1 16662754 SIGMHOKIHYUICP-JTQLQIEISA-N 284.197 3.387 10 50 CGCA COc1ccccc1C(=O)Nc1cccc(N(C)C)c1 2877525 GSWFTWAOODKCLL-UHFFFAOYSA-N 270.332 3.014 10 50 CGCA CC[C@H](c1cccnc1)N(C)Cc1cccc(OC)c1O 65462855 CVGXATSWPYBJCB-OAHLLOKOSA-N 286.375 3.379 10 50 CGCA CCN(CC)Cc1cc(-c2nc(C)cnc2C)ccc1O 12162079 VXLPPSVCEIQPFG-UHFFFAOYSA-N 285.391 3.308 10 50 CGCA Nc1ccc(Oc2ccc(Br)cc2)nc1 92665 BQTGEPHGOSFJKZ-UHFFFAOYSA-N 265.110 3.219 10 50 CGCA CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1O 253429717 DFAYGXYBRVWZDC-INIZCTEOSA-N 298.317 3.229 10 50 CGCA Cc1nn(C)c2nc(N[C@@H](C)c3ccccc3O)sc12 96180069 UMSHYWIAYLQBSB-QMMMGPOBSA-N 288.376 3.217 10 50 CGCA COc1ccc(CNCCc2cccc(F)c2)cc1C 19720554 FZYNEIMJFOSQIZ-UHFFFAOYSA-N 273.351 3.475 10 50 CGCA Cc1cccc([C@H]2CCN(C(=O)c3cccc(O)c3O)C2)c1 225734200 OYTLOTNQWFESIW-AWEZNQCLSA-N 297.354 3.036 10 50 CGCA O=C(CC[C@H]1CCCO1)NCc1c(O)ccc2ccccc12 1558554671 TWEGIRTWALTWFZ-CQSZACIVSA-N 299.370 3.121 10 50 CGCA CC[C@H](N[C@H](CO)Cc1ccc(C)cc1)c1ccccc1O 191578957 CMPYUZMTTGEIET-WMZOPIPTSA-N 299.414 3.345 10 50 CGCA O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1 254794120 CNYMBHPFLJWLJW-UHFFFAOYSA-N 278.289 3.054 10 50 CGCA Cc1ccccc1S(=O)(=O)Nc1ccc(O)c(Cl)c1 4964247 SOQRGZOIDUBTBZ-UHFFFAOYSA-N 297.763 3.155 10 50 CGCA Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1 123115 QKZVODVTOPUSDV-UHFFFAOYSA-N 291.148 3.284 10 50 CGCA Cc1cccc(NC2(C)C(=O)c3ccccc3C2=O)c1 22343432 KIIPIIRDFXELFG-UHFFFAOYSA-N 265.312 3.245 10 50 CGCA CC(C)(CO)[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@@H]21 34022723 CJRZFRLQNHKDCY-SLEUVZQESA-N 288.347 3.067 10 50 CGCA O=C(NCc1ccc(N2CCCC2)cc1)c1ccccc1F 13649690 KQWGAUJSPDSDEX-UHFFFAOYSA-N 298.361 3.356 10 50 CGCA Cc1ccc(C2=NN(c3ccccc3)C(=O)CC2)c(O)c1 5542542 VOBDNAUNNDBWTM-UHFFFAOYSA-N 280.327 3.232 10 50 CGCA Cc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O 4016940 YQZHOBBQNFBTJE-UHFFFAOYSA-N 256.688 3.424 10 50 CGCA Cc1c(-c2ccccc2)[nH]c(-c2ccc(N(C)C)cc2)[n+]1[O-] 389182 NGUVWLCVPNCDBX-UHFFFAOYSA-N 293.370 3.357 10 50 CGCA CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 21786 UAKWLVYMKBWHMX-RVDMUPIBSA-N 264.328 3.245 10 50 CGCA aggregator,in-vitro CCCCC/[N+]([O-])=N/OCO/N=[N+](\[O-])CCCCC 5308348 SUAAEZWZEXLGTO-DZDAAMPGSA-N 276.337 3.113 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(C)cc1 4942481 ZHLAWULNWBRZPT-KRWDZBQOSA-N 294.354 3.398 10 50 CGCA CC[C@H](N[C@@H](CO)Cc1ccc(C)cc1)c1ccccc1O 191578984 CMPYUZMTTGEIET-AEFFLSMTSA-N 299.414 3.345 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccccc1O 100148674 QUTKCZIUFHFTAW-SDNWHVSQSA-N 293.326 3.111 10 50 CGCA C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@H]1CC[C@H]2O 263595274 DILDHNKDVHLEQB-UXWSRIHESA-N 288.387 3.315 10 50 CGCA Cc1ccc(F)cc1Cn1ccnc1-c1ccc(O)c(O)c1 71749437 DOFBBLCRKFZINP-UHFFFAOYSA-N 298.317 3.457 10 50 CGCA O=C(CCCC1CCCC1)NCCc1ccc(O)c(O)c1 122297615 XYGVQBSTCXABQQ-UHFFFAOYSA-N 291.391 3.117 10 50 CGCA Cc1cccc([C@H](C)n2nnc3ccccc32)c1O 5419685 YYYBGGGFJNZMAQ-NSHDSACASA-N 253.305 3.055 10 50 CGCA O=C1N=C(Nc2ccc(O)cc2)S/C1=C/c1ccco1 5068891 IGVMDCWSCRTXMR-XYOKQWHBSA-N 286.312 3.068 10 50 CGCA CC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CS1 20100942 WHZFAKWATCCZPP-UHFFFAOYSA-N 294.401 3.145 10 50 CGCA Cc1ccc(O)c(CN(C)CCCc2c(C)n[nH]c2C)c1 67713386 DOIJKWATCNGTDC-UHFFFAOYSA-N 287.407 3.105 10 50 CGCA COc1ccc2c(c1)O[C@@H](C)CN(Cc1ccccc1O)C2 55037017 XHBJVDLRWUHQJH-ZDUSSCGKSA-N 299.370 3.184 10 50 CGCA Cc1cccc(/N=N/[C@H]2C(=O)Oc3ccccc3C2=O)c1 253408068 XCEYKCWOVRYTDA-IAFNSTAXSA-N 280.283 3.249 10 50 CGCA CCCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 4151780 FDGXUXQRPXUWDS-UHFFFAOYSA-N 293.322 3.201 10 50 CGCA CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 263353 JPZBIVKZLHGQNS-UHFFFAOYSA-N 253.369 3.230 10 50 CGCA in-vitro CN(CCc1ccccc1)Cc1ccc(N(C)C)cc1 6667521 JXCJMHQWADQOQV-UHFFFAOYSA-N 268.404 3.427 10 50 CGCA CN(Cc1ccco1)Cc1cc(-c2ncccn2)ccc1O 11871524 TWIDKBSIFGPCMU-UHFFFAOYSA-N 295.342 3.074 10 50 CGCA COc1cccc(-c2ccc(O)c(CN(C)C(C)C)c2)n1 12248035 BVYLWQNCYUYJQQ-UHFFFAOYSA-N 286.375 3.303 10 50 CGCA CC[C@H]1c2cccn2CCN1Cc1cccc(OC)c1O 65492684 PKZZABGSCRHVJR-AWEZNQCLSA-N 286.375 3.169 10 50 CGCA Cc1nccn1CC[C@@H](C)NCc1ccc2c(c1)CCCO2 534584202 XASFBYXOOKSBAC-CQSZACIVSA-N 299.418 3.085 10 50 CGCA COC(=O)c1cc(-n2c(C)cc(C=O)c2C)ccc1Cl 1857781872 UCQXXFNLHMXAHE-UHFFFAOYSA-N 291.734 3.347 10 50 CGCA CC1(C)OC(=O)C(=CSc2cccc(Cl)c2)C(=O)O1 1404290 RCWKLSWYTIHAMG-UHFFFAOYSA-N 298.747 3.152 10 50 CGCA Cc1ccccc1C(=O)Nc1cccc(N(C)C)c1 4841374 DNUHYFRVCFRIJS-UHFFFAOYSA-N 254.333 3.313 10 50 CGCA O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21 1383528 KJRCGYXGPCNOKZ-UHFFFAOYSA-N 276.270 3.494 10 50 CGCA Oc1ccc(-c2ccccc2)cc1CN1CCC[C@@H](O)C1 12190867 LYWFRCHGEADYAL-QGZVFWFLSA-N 283.371 3.016 10 50 CGCA O=C1c2ccccc2C(=O)C1(Cl)c1ccccc1 122607 WLIOLLJVNICKAO-UHFFFAOYSA-N 256.688 3.200 10 50 CGCA COC(=O)C[C@@H](c1ccc(F)cc1)n1c(C)ccc1C 1395111 ZEOGBFBQBNNAMC-HNNXBMFYSA-N 275.323 3.397 10 50 CGCA CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 12625265 OIBPOJOAGDQPLK-LWGDNYCUSA-N 275.398 3.464 10 50 CGCA Cc1c(Cl)ccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 12138201 XFHJYHWLYWRLBP-KKFJDGPESA-N 263.724 3.187 10 50 CGCA in-vitro CN(C)Cc1c(O)ccc2occ([C@H](O)c3ccccc3)c12 196728 AYDJMRPAQKVIRE-GOSISDBHSA-N 297.354 3.282 10 50 CGCA CCOC(=O)c1cccc(NCc2ccccc2O)c1 37308161 IXDFOUCOLCAQHI-UHFFFAOYSA-N 271.316 3.181 10 50 CGCA O=C1N=C(Nc2ccccc2)S/C1=C/c1cccnc1 5814080 VWVWQJURZYZUEM-UKTHLTGXSA-N 281.340 3.164 10 50 CGCA C[C@]12CC[C@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O 3876112 DILDHNKDVHLEQB-LHNYJSQHSA-N 288.387 3.315 10 50 CGCA in-vitro Cc1c2cc(O)c(O)cc2c(C)c2cc(O)c(O)cc12 196354201 LSRBZTZFDKGLOB-UHFFFAOYSA-N 270.284 3.432 10 50 CGCA CCCN1C(=O)/C(=C/c2ccccc2OC)SC1=S 1138664 CUWGWLLOMCQCOU-XFXZXTDPSA-N 293.413 3.306 10 50 CGCA CCN1C(=O)/C(=C\N[C@@H]2CCC[C@@H](C)[C@H]2C)SC1=S 245241459 FAFFKIDFHMLNIM-MJVKTEBXSA-N 298.477 3.122 10 50 CGCA COC(=O)c1sc2nc(-c3cccs3)ccc2c1N 522091 OHHUVLABLRTBPA-UHFFFAOYSA-N 290.369 3.394 10 50 CGCA COc1cccc(CN2CCC[C@H]2c2ccccn2)c1O 65458414 GZGQKVJIWZBYMF-HNNXBMFYSA-N 284.359 3.133 10 50 CGCA [N-]=[N+]=C[C@@H]1CC2=C[C@H](c3ccccc3)C=C[C@H]2[C@H]1C=[N+]=[N-] 257345423 GPHUTUPMYKRYIT-XBVQOTNRSA-N 276.343 3.120 10 50 CGCA CCOC(=O)c1ccc(NCc2cc(C)ccc2O)cc1 2881762 PAWNMWQXUYVCGD-UHFFFAOYSA-N 285.343 3.489 10 50 CGCA COc1ccc(/C=C2/SC(=S)N(C(C)C)C2=O)cc1 33319532 PCDRCZQRNJKWOO-XYOKQWHBSA-N 293.413 3.305 10 50 CGCA Cc1cccc(N2CCN(Cc3ccccc3O)CC2)c1C 53193601 XJFRZWWGJNGESB-UHFFFAOYSA-N 296.414 3.331 10 50 CGCA CCOC(=O)C[C@@H](c1ccc(N)cc1)n1c(C)ccc1C 4052857 RGSGKYLEGHZUBS-INIZCTEOSA-N 286.375 3.230 10 50 CGCA O=C(O)c1cccc(/N=N/c2cccc(C(=O)O)c2)c1 32144121 QBVIXYABUQQSRY-FOCLMDBBSA-N 270.244 3.498 10 50 CGCA in-vitro CC[C@H](C)N1C(=O)/C(=C/c2ccco2)SC1=S 1164422 ZMUQTEOKKAKIIA-LRUQUBRESA-N 267.375 3.279 10 50 CGCA C[C@H](NC(=O)N1CCCCCCC1)c1ccccc1O 534590101 GORVNTVEHHPMAI-ZDUSSCGKSA-N 276.380 3.429 10 50 CGCA CC(C)(C)C(=O)C[C@@]1(C)NN=C(c2ccccc2O)S1 432423 NRZIWNACEPSWOH-HNNXBMFYSA-N 292.404 3.112 10 50 CGCA O=C1C(=O)c2ccc(Br)cc2-c2ccccc21 85220998 OFVPOKPVPJPQAY-UHFFFAOYSA-N 287.112 3.495 10 50 CGCA CC(=O)N[C@H](c1ccco1)c1c(O)ccc2ccccc12 245343 KMXKMDDBORUZDP-QGZVFWFLSA-N 281.311 3.364 10 50 CGCA O=C(CC1CCCCCC1)NCCc1ccc(O)c(O)c1 122305724 XZWMJKPQIFOBPC-UHFFFAOYSA-N 291.391 3.117 10 50 CGCA O=C(O)CCc1ccc(-c2ccccc2)n1C[C@@H]1CCCO1 4196037 YJIKCHRTUNMQKU-INIZCTEOSA-N 299.370 3.351 10 50 CGCA CC(=O)N[C@@H](c1ccco1)c1c(O)ccc2ccccc12 245338 KMXKMDDBORUZDP-KRWDZBQOSA-N 281.311 3.364 10 50 CGCA CC(C)c1ccc(O)c(CN2CCN3C[C@H](C)C[C@@H]3C2)c1 2325854274 VWDUGUJVLVHTDY-RHSMWYFYSA-N 288.435 3.042 10 50 CGCA CNCC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21 2170226 VAGXZGJKNUNLHK-JVCXIRSZSA-N 279.383 3.317 10 50 CGCA in-vitro O=C1N=C(Nc2ccc(O)cc2)S/C1=C/c1ccccc1 18141338 INLYXDRNSVBQOC-GXDHUFHOSA-N 296.351 3.475 10 50 CGCA CCN(CC)CCSC(=S)NCc1ccc(C)cc1 33494333 AYEBKUQGKZEZCM-UHFFFAOYSA-N 296.505 3.445 10 50 CGCA CCOc1ccc(NCc2cccc(OC)c2O)cc1 398616 VHDNEGKWFDJPIH-UHFFFAOYSA-N 273.332 3.412 10 50 CGCA CC(C)C(=O)NCc1ccc(N2CCC[C@H](C)C2)cc1 72115505 WCFQOSMUKRZBTN-AWEZNQCLSA-N 274.408 3.195 10 50 CGCA CC(C)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5049765 GAXWXSMAKMUFCK-YRNVUSSQSA-N 281.377 3.435 10 50 CGCA CC(C)c1ccc(O)c(CN2CCN3C[C@H](C)C[C@H]3C2)c1 2325854273 VWDUGUJVLVHTDY-PBHICJAKSA-N 288.435 3.042 10 50 CGCA CN(C/C=C/c1ccc(N(C)C)cc1)CCc1ccccn1 6667553 NLKNAQFSIBXYGE-VOTSOKGWSA-N 295.430 3.335 10 50 CGCA CC[C@H](NCc1ccc(Cl)cc1O)c1ncccn1 1875288084 NBTMQUFSPIFILG-LBPRGKRZSA-N 277.755 3.077 10 50 CGCA CC(C)CN1C(=O)/C(=C\c2ccco2)SC1=S 5859012 QFAMMRMTPCULPD-UXBLZVDNSA-N 267.375 3.137 10 50 CGCA COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1C 2903238 FOCCJVDYXMPSBU-UHFFFAOYSA-N 299.370 3.065 10 50 CGCA Cc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)o1 39166 YLJGBPSOAPPARL-LCYFTJDESA-N 290.388 3.290 10 50 CGCA Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 534198 QVFWXFHUDRVMCS-UHFFFAOYSA-N 252.273 3.267 10 50 CGCA CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S 4508933 VUFQKLYCAQGAQR-JXMROGBWSA-N 267.350 3.047 10 50 CGCA CC[n+]1ccccc1/C=C\c1ccc(N(C)C)cc1 3872214 VZWMLCVBIUHDKX-UHFFFAOYSA-N 253.369 3.230 10 50 CGCA in-vivo CC(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O 100103014 KJULKZCUOFDKHU-INIZCTEOSA-N 292.334 3.445 10 50 CGCA Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccccc1 107254857 BQXDEMMDIPVQIZ-UHFFFAOYSA-N 282.299 3.169 10 50 CGCA CC(C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 4071038 CXPLROIEDWPQGR-UHFFFAOYSA-N 293.322 3.057 10 50 CGCA CCN1C(=O)C(=Cc2c[nH]c3ccccc23)SC1=S 2049190170 RHZMETNSHFNDKQ-UHFFFAOYSA-N 288.397 3.389 10 50 CGCA COC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1 453588 KZXQAAPFOWYLMH-UHFFFAOYSA-N 271.316 3.002 10 50 CGCA Cc1ccc(N2CCCC2)c2c1C(=O)c1ccccc1C2=O 4498258 SYWNPYRXRVQUQB-UHFFFAOYSA-N 291.350 3.371 10 50 CGCA Cc1ccc(O)c(CNC2(C(F)(F)F)CCC2)c1 585079722 ZZYICNGWXZTPMD-UHFFFAOYSA-N 259.271 3.275 10 50 CGCA CCC1(c2ccccc2)C(=O)c2ccccc2C1=O 208559 GDRAIEHUXWBSAD-UHFFFAOYSA-N 250.297 3.414 10 50 CGCA Cc1cc(O)ccc1N=Nc1ccc(S(=O)(=O)O)cc1 257346244 WBDYNFVXLPCVNZ-UHFFFAOYSA-N 292.316 3.363 10 50 CGCA O=C1c2ccccc2C(=O)c2c(F)c(F)c(F)c(F)c21 4957482 NVQSKJVBFNKSDT-UHFFFAOYSA-N 280.176 3.018 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\N(O)c1ccccc1 13154737 JSFUMEKZWNJZDE-VBKFSLOCSA-N 293.326 3.189 10 50 CGCA O=[N+]([O-])c1ccc(O)c(CNc2ccc(F)c(F)c2)c1 96876707 QICWOLIYBSVEOQ-UHFFFAOYSA-N 280.230 3.191 10 50 CGCA CCN(CC)c1ccc(CN2CCC[C@H](C)C2)c(O)c1 16662714 OPKMEPUMHCTSNN-AWEZNQCLSA-N 276.424 3.470 10 50 CGCA CCCCN/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O 6024363 MEGHAXSZKQBQOZ-RAXLEYEMSA-N 292.766 3.265 10 50 CGCA CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1 459845 YKDDQDKFKVECJV-UHFFFAOYSA-N 292.306 3.071 10 50 CGCA CCCCN1C(=O)/C(=C\c2cccc(O)c2)SC1=S 4815952 QKFYZSUDMUYBPB-FMIVXFBMSA-N 293.413 3.394 10 50 CGCA CC(C)[C@@H]1Nc2c(C(=O)O)cccc2[C@H]2C=CC[C@H]21 4003415 PSKHTFSTWOYDKO-WDMOLILDSA-N 257.333 3.495 10 50 CGCA CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1O 4292032 PDVABKMQMJXDPZ-MRXNPFEDSA-N 294.354 3.480 10 50 CGCA Cc1cccc([C@@H](C)n2nnc3ccccc32)c1O 5419651 YYYBGGGFJNZMAQ-LLVKDONJSA-N 253.305 3.055 10 50 CGCA CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O 19911609 PXQIPEAKCPMBEM-UHFFFAOYSA-N 295.766 3.084 10 50 CGCA O=C1c2ccccc2C(=O)C1c1nc2ccccc2cc1O 100048684 FDTLQXNAPKJJAM-UHFFFAOYSA-N 289.290 3.103 10 50 CGCA CC(C)(C)OC(=O)NCc1ccc(Cl)cc1O 1857783111 QPUZLSOKJSKYQX-UHFFFAOYSA-N 257.717 3.070 10 50 CGCA CC(C)N(C(=O)OC(C)(C)C)c1ccc(N)cc1 211729191 HRGHWICZBGORML-UHFFFAOYSA-N 250.342 3.419 10 50 CGCA CC[C@@H](NC[C@H]1CSCCS1)c1ccccc1O 119201287 BVRWFZGUDBLTHV-WCQYABFASA-N 283.462 3.282 10 50 CGCA Cc1ccc(C)n1-c1ccc(Br)cn1 8764194 QWMFKVNJIYNWII-UHFFFAOYSA-N 251.127 3.252 10 50 CGCA in-vitro COc1ccc(N(CCN(C)C)Cc2cccs2)cc1 71772557 NPDQUZUVGYNDCX-UHFFFAOYSA-N 290.432 3.325 10 50 CGCA COc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 1190938 PCDRCZQRNJKWOO-WQLSENKSSA-N 293.413 3.305 10 50 CGCA CC1CCC(N[C@H](C)Cc2ccc(O)c(O)c2)CC1 170088984 DPDAXSCBRXTTHC-MBHSVXNSSA-N 263.381 3.197 10 50 CGCA CCN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1 299781171 DFFLTBBXNBHLCB-UHFFFAOYSA-N 296.414 3.197 10 50 CGCA O=C1CCC[C@H]1c1nc2cc(Cl)cc(Cl)c2oc1=O 71772713 XUKUKVDYWFZUMO-SSDOTTSWSA-N 298.125 3.331 10 50 CGCA CCCN1C(=O)/C(=C/c2ccc(C)o2)SC1=S 1144689 AMRKQNIBOROUDN-YFHOEESVSA-N 267.375 3.199 10 50 CGCA O=C1c2ccccc2C(=O)c2c1cccc2N1CCCC1 4117121 XJCRACQCKIXTBK-UHFFFAOYSA-N 277.323 3.062 10 50 CGCA CN(C)c1ccc(CNCCc2ccc(F)cc2)cc1 4865936 KEFOBUNZXHDUCA-UHFFFAOYSA-N 272.367 3.224 10 50 CGCA Oc1cccc(O)c1CNc1cc(Cl)nc(C2CC2)n1 1458647588 XHOULYSSANSNPR-UHFFFAOYSA-N 291.738 3.031 10 50 CGCA COc1ccc(N2CCN(Cc3cccc(C)c3)CC2)cc1 202023 HWRPNTKTBUXHGR-UHFFFAOYSA-N 296.414 3.326 10 50 CGCA Cc1ccc(-n2c(C)cc(C=O)c2C)cc1[N+](=O)[O-] 454433 MORPVVJNGMPWEG-UHFFFAOYSA-N 258.277 3.123 10 50 CGCA Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1 267132 YTQTYBYGMJVKHS-UHFFFAOYSA-N 291.372 3.118 10 50 CGCA O=C(O)[C@H]1Nc2c(cccc2C(F)(F)F)[C@H]2C=CC[C@@H]12 4045274 INTFXNLMNVSVFC-GMEUVTARSA-N 283.249 3.244 10 50 CGCA O=C1N=C(N2CCCCC2)SC1=C1CCCCC1 276510 UNMBDCAEEOFVLP-UHFFFAOYSA-N 264.394 3.320 10 50 CGCA Cc1ccc2[nH]c(C)c(/C=C3/SC(=S)NC3=O)c2c1 1179773 MDMCWIRAPBJZRF-WUXMJOGZSA-N 288.397 3.274 10 50 CGCA COC(=O)c1ccc(-n2c(C)cc(C=O)c2C)c(C)c1 453615 YDGXQNOULIOCBO-UHFFFAOYSA-N 271.316 3.002 10 50 CGCA Cc1nn(C)c2nc(N[C@H](C)c3ccccc3O)sc12 96180071 UMSHYWIAYLQBSB-MRVPVSSYSA-N 288.376 3.217 10 50 CGCA COCCCNCc1cc(-c2ccccc2)ccc1O 11972116 NHBWHMKCHKOEIC-UHFFFAOYSA-N 271.360 3.185 10 50 CGCA Fc1ccc(-c2ccc(C(=S)N3CCOCC3)o2)cc1 178774 RUNCJDFGOKPOSO-UHFFFAOYSA-N 291.347 3.093 10 50 CGCA CC(=O)C[C@H](c1ccccc1)C1C(=O)c2ccccc2C1=O 100103016 KJULKZCUOFDKHU-MRXNPFEDSA-N 292.334 3.445 10 50 CGCA CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(O)cc1 100734123 IKFRSMURABHDQY-MHWRWJLKSA-N 296.301 3.337 10 50 CGCA O=S(=O)(Nc1ccc(O)cc1)c1cccc2ccccc12 570982 UNYQJVDUBYREST-UHFFFAOYSA-N 299.351 3.346 10 50 CGCA Cc1cccc(/N=N/[C@@H]2C(=O)Oc3ccccc3C2=O)c1 253408070 XCEYKCWOVRYTDA-YWMAMYRUSA-N 280.283 3.249 10 50 CGCA CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1O 4292031 PDVABKMQMJXDPZ-INIZCTEOSA-N 294.354 3.480 10 50 CGCA CCN1C(=O)/C(=C\c2sccc2C)SC1=S 5591688 FQDRZTVADXQBFJ-RMKNXTFCSA-N 269.416 3.278 10 50 CGCA Nc1ccc(OCCCCOc2ccc(N)cc2)cc1 2575237 LAFZPVANKKJENB-UHFFFAOYSA-N 272.348 3.089 10 50 CGCA Cc1cc(=O)oc2c(CN3CCC[C@@H](C)C3)c(O)ccc12 5041845 KFNFRRQXOZNJBP-LLVKDONJSA-N 287.359 3.039 10 50 CGCA biogenic CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccs1 13123849 WWOWZSMKXUITOH-ZDUSSCGKSA-N 286.356 3.151 10 50 CGCA CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12 19791721 XSKHIIXXVBOHDC-UHFFFAOYSA-N 295.766 3.302 10 50 CGCA CC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O 52334 UICMTKUSESHZNZ-UHFFFAOYSA-N 263.252 3.242 10 50 CGCA c1ccc2c(c1)N=S=C2c1cccc2[nH]ncc12 2325854402 CAVMMGRKWMFKKD-UHFFFAOYSA-N 251.314 3.043 10 50 CGCA CCN(CC)c1ccc(CNCc2ccncc2)cc1 360487 VJMGXTAALTYVRB-UHFFFAOYSA-N 269.392 3.218 10 50 CGCA C[C@@H]1CCCN(C/C=C/c2ccc(N(C)C)cc2)C1 3998550 ONPBIUXXXOTJBQ-KEDPEKRHSA-N 258.409 3.498 10 50 CGCA Cc1cc(C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccccc1 46467439 BCHUPSFVXNNIPR-INIZCTEOSA-N 298.386 3.003 10 50 CGCA Cc1cc(Cl)c[nH]c1=NCc1cc2c(cc1O)CCC2 1875315172 KJBJBGZOPKAFIY-UHFFFAOYSA-N 288.778 3.272 10 50 CGCA CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(F)cc1 4942480 BEODPVVYJLYDLW-MRXNPFEDSA-N 298.317 3.229 10 50 CGCA CN(Cc1ccccc1O)[C@H]1C[C@@H]1c1ccccc1 170591470 JLIKXXYCZQPDJU-CVEARBPZSA-N 253.345 3.380 10 50 CGCA Cc1cc(C)c2c(/N=N/N3CCCCCC3)n[nH]c2n1 5687197 FQMUXKSVXLCJGA-VHEBQXMUSA-N 272.356 3.449 10 50 CGCA CCOC(=O)c1ccc(NCc2ccccc2O)cc1 203152 GCPABNQXOKQIPU-UHFFFAOYSA-N 271.316 3.181 10 50 CGCA CCc1cn[nH]c1[C@H]1CCCN(Cc2ccccc2O)C1 20996771 KIKPEZGTXWFFME-HNNXBMFYSA-N 285.391 3.057 10 50 CGCA Oc1cccc2c1[C@@H](NCCc1ccc3c[nH]nc3c1)CC2 834793980 LHNCQTQGLLEJDA-HNNXBMFYSA-N 293.370 3.088 10 50 CGCA Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C)c1 207220 CXFFIBYHIRNNLG-UHFFFAOYSA-N 291.372 3.118 10 50 CGCA O=C(O)CCc1ccc(-c2ccccc2)n1C[C@H]1CCCO1 4196038 YJIKCHRTUNMQKU-MRXNPFEDSA-N 299.370 3.351 10 50 CGCA O=C1c2ccccc2C(=O)c2c1ccc1cccnc21 3878781 UYNKQQKKVBZTFP-UHFFFAOYSA-N 259.264 3.010 10 50 CGCA biogenic O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1F 13111481 LGEVTTYGASHPFJ-RAXLEYEMSA-N 290.363 3.282 10 50 CGCA Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccccc1 16677426 JZQOEGKHCXONAV-ZROIWOOFSA-N 297.383 3.023 10 50 CGCA aggregator O=C(c1ccccc1)c1ccccc1N/C=C/[N+](=O)[O-] 100438738 XYAASPPHHONLEB-ZHACJKMWSA-N 268.272 3.077 10 50 CGCA C[C@H]1CN(Cc2c(O)ccc3ccccc23)C[C@@H](C)O1 12418024 XQGBNZQDVMIJNZ-BETUJISGSA-N 271.360 3.155 10 50 CGCA CN(C)c1ccc(/C=C/C=C/c2cccc[n+]2C)cc1 1919923 AOSFRBLFEDGVIR-UHFFFAOYSA-N 265.380 3.304 10 50 CGCA Cc1ccc(C)n1-c1ccsc1-c1cc(N)[nH]n1 3884026 XKKBTMNWUNIAJW-UHFFFAOYSA-N 258.350 3.128 10 50 CGCA Cc1cc(=O)oc2c(CN3CCCCCC3)c(O)ccc12 132652 GHHWCYNTZXUIFZ-UHFFFAOYSA-N 287.359 3.183 10 50 CGCA biogenic CC(C)(C)OC(=O)N1CCC(Oc2ccc(N)cc2)CC1 2527214 WEIBGUDKHYWNMW-UHFFFAOYSA-N 292.379 3.047 10 50 CGCA in-vitro CC(C)C[C@H]1CN(Cc2ccccc2O)[C@@H](C(C)C)CN1 226727061 CNMFUWYITBRDRU-DLBZAZTESA-N 290.451 3.237 10 50 CGCA CCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S 1143252 OLPXQMYMWRYFQG-FLIBITNWSA-N 279.386 3.003 10 50 CGCA CC(C)[C@@H]1Nc2c(C(=O)O)cccc2[C@@H]2C=CC[C@@H]12 16157385 PSKHTFSTWOYDKO-GYSYKLTISA-N 257.333 3.495 10 50 CGCA Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccccc1 5730178 BKMAXMMHJRZQTL-UHFFFAOYSA-N 268.268 3.180 10 50 CGCA CN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1 154947 TZIJEHNHNLJSSH-UHFFFAOYSA-N 253.305 3.143 10 50 CGCA CCN(CC)c1ccc(/C=C2\SC(=S)NC2=O)cc1 12359003 CWQLQYNQWCTDQF-XFXZXTDPSA-N 292.429 3.022 10 50 CGCA in-vitro Cc1nc2cc(NCc3ccccc3O)ccc2n1C 519960 HHEXZYNQTCMXOL-UHFFFAOYSA-N 267.332 3.199 10 50 CGCA CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12 19789507 GAOPHGBTHDAMKI-UHFFFAOYSA-N 295.338 3.227 10 50 CGCA biogenic Oc1ccc(-c2ccc(F)cc2)cc1CN1CCOCC1 19938986 BRAWAALZBBDKMT-UHFFFAOYSA-N 287.334 3.031 10 50 CGCA COc1cccc(CNc2ccc(C(C)=O)cc2)c1O 2165385 RDCQILYVJBAWLF-UHFFFAOYSA-N 271.316 3.216 10 50 CGCA CC(C)C[C@@H]1CN(Cc2ccccc2O)[C@@H](C(C)C)CN1 226727052 CNMFUWYITBRDRU-IAGOWNOFSA-N 290.451 3.237 10 50 CGCA CC(C)CNCc1cc(-c2cccnc2)ccc1O 12242931 DKMDTGFIICNKHT-UHFFFAOYSA-N 256.349 3.200 10 50 CGCA CN(C)c1ccc(-c2nc3ccc(F)cc3[nH]2)cc1 70262741 ALWZHAOGGMSYPG-UHFFFAOYSA-N 255.296 3.435 10 50 CGCA COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1C 333954 RFHOSFSEXNNOFX-UHFFFAOYSA-N 271.316 3.002 10 50 CGCA CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 1194626 YWOBXZVMEZAOJZ-TWGQIWQCSA-N 269.778 3.171 10 50 CGCA CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5008593 AUOZNYOKBCLGDQ-JXMROGBWSA-N 267.350 3.047 10 50 CGCA Cc1cccnc1C[C@@H](C)N(C)Cc1cc(F)ccc1O 67784906 VLKSDOMSYKJFRR-CYBMUJFWSA-N 288.366 3.298 10 50 CGCA Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1 285486 ASGKAEJPRPODHE-UHFFFAOYSA-N 267.332 3.199 10 50 CGCA O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O 3861418 YVJPMMYYRNHJAU-CCEZHUSRSA-N 287.231 3.414 10 50 CGCA in-vitro O=c1c(Oc2ccc(F)cc2)coc2c(O)c(O)ccc12 6557399 JHQJMNSGCUBFAS-UHFFFAOYSA-N 288.230 3.136 10 50 CGCA O=C1NC(=S)/C(=C/c2cc(Cl)ccc2O)S1 12377986 FSGPCZYCWZUCBJ-YWEYNIOJSA-N 271.750 3.170 10 50 CGCA O=c1cc(-c2ccccc2)c2ccc(OC[C@@H]3CO3)cc2o1 30822702 BEDZGEASNHBIOM-CQSZACIVSA-N 294.306 3.238 10 50 CGCA Nc1sccc1C(=O)Nc1ccc(Cl)cc1 6251423 WQKHKRDUYCRHIR-UHFFFAOYSA-N 252.726 3.236 10 50 CGCA CCC(=O)N[C@@H](C)c1ccc(N2CCCCC2)cc1 72116070 SKHPMCAOJBZQPY-ZDUSSCGKSA-N 260.381 3.264 10 50 CGCA CCCCNC(=O)C[C@@H](NCCCC)c1ccccc1O 2462134 FXQQKAFPVQNKFG-OAHLLOKOSA-N 292.423 3.129 10 50 CGCA CC1(C)OC(=O)C(=Cc2cccc3ccccc23)C(=O)O1 3190208 MTBTVQIKHNOSNR-UHFFFAOYSA-N 282.295 3.059 10 50 CGCA COc1ccc(CNCc2ccc(OC)c(C)c2)cc1 165595 HQXUKCGZLSWJJH-UHFFFAOYSA-N 271.360 3.302 10 50 CGCA biogenic COc1ccc(NCc2ccc(N(C)C)cc2)cc1 409984 RDKKBVHEHXPZQH-UHFFFAOYSA-N 256.349 3.373 10 50 CGCA in-vitro CCn1c(NCc2cccc(OC)c2O)nc2ccccc21 111520 SJEXXECOTDLJMD-UHFFFAOYSA-N 297.358 3.383 10 50 CGCA CN(C)c1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1 292553 GVIKVHOLUBDIRH-VBKFSLOCSA-N 292.338 3.097 10 50 CGCA CN(Cc1ccn[nH]1)Cc1cc(-c2ccccc2)ccc1O 11974131 TXZNVPVNMWRIEO-UHFFFAOYSA-N 293.370 3.414 10 50 CGCA COc1ccc(O)c([C@@H]2NN=C(c3ccccc3)S2)c1 366908 UZGGPKOPRNHZCP-OAHLLOKOSA-N 286.356 3.098 10 50 CGCA CC(=O)Nc1ccc(NCc2ccc(N(C)C)cc2)cc1 1507786 NIZAZRPGGILRGG-UHFFFAOYSA-N 283.375 3.323 10 50 CGCA CCc1c2ccccc2nn1-c1ccccc1C(=O)C(C)=O 2469448 RTMGJGJOIVCDEA-UHFFFAOYSA-N 292.338 3.360 10 50 CGCA CCCCOc1ccc(/C=C2\SC(=S)NC2=O)cc1 16048958 KKXCNLPOQHINCO-XFXZXTDPSA-N 293.413 3.354 10 50 CGCA O=C1C(c2ccccc2)=S=C2C=Cc3ccccc3N12 82068116 IFAKWXOFYVAAKW-UHFFFAOYSA-N 277.348 3.144 10 50 CGCA Cc1ccsc1/C=C1/SC(N2CCCC2)=NC1=O 88792 UAZBHYPLYLGFEH-DHZHZOJOSA-N 278.402 3.123 10 50 CGCA CCOC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 3906538 WOKZFJICKMOZLE-UHFFFAOYSA-N 295.294 3.030 10 50 CGCA c1ccc(COc2ccc(N3CCCC3)cc2)nc1 120277954 YPLPAMUWWOLOPG-UHFFFAOYSA-N 254.333 3.261 10 50 CGCA CC[C@@H]1CCc2nc3sc(C(=O)OC)c(N)c3cc2C1 16527296 YTTRQYPEYASIPC-MRVPVSSYSA-N 290.388 3.180 10 50 CGCA Cc1ccc(O)c(CN2CCC(CCn3cccn3)CC2)c1 65387644 IKZIHYNYPHASTB-UHFFFAOYSA-N 299.418 3.199 10 50 CGCA Oc1ccc(F)cc1C1=NN[C@H](c2ccccc2F)C1 235490 AQXZXOIZFNWCJU-ZDUSSCGKSA-N 274.270 3.109 10 50 CGCA O=C1c2ccccc2C(=O)c2c1cc1ccccc1c2O 3847790 QSBDPKZHNLGURW-UHFFFAOYSA-N 274.275 3.321 10 50 CGCA biogenic CC(C)(C)C[C@H]1CCCN1C(=O)Cc1ccc(N)cc1 153799472 OLQWWENLJJXLTQ-OAHLLOKOSA-N 274.408 3.239 10 50 CGCA COc1ccc(CCc2ccc(N)cc2)cc1OC 34258590 MEJNYOQOZUXCOG-UHFFFAOYSA-N 257.333 3.071 10 50 CGCA in-vivo COC(=O)c1sc2nc(-c3ccccc3)ccc2c1N 58506 KPMLJXXEONOCOH-UHFFFAOYSA-N 284.340 3.332 10 50 CGCA CCOC(=O)c1sc2nc(CC(C)C)ccc2c1N 1772716100 PDDWYUHOCAMPAZ-UHFFFAOYSA-N 278.377 3.254 10 50 CGCA COc1ccc(CCNCc2ccc(N(C)C)cc2)cc1 5701416 FFKOQGBHJPAFSV-UHFFFAOYSA-N 284.403 3.094 10 50 CGCA CC(C)c1cc(NS(=O)(=O)c2ccccc2)ccc1O 193477 VWQPGKKBPXZADI-UHFFFAOYSA-N 291.372 3.316 10 50 CGCA Cc1cc(C)c2c(N)c(C(=O)OC(C)C)sc2n1 350887 OWJCWSBSDUZJNF-UHFFFAOYSA-N 264.350 3.061 10 50 CGCA Nc1ncccc1OCc1ccc(Br)cc1 5762827 HNJBVHDXCIBNDV-UHFFFAOYSA-N 279.137 3.005 10 50 CGCA Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O 65375 AZOZNEYSBSEPFH-UHFFFAOYSA-N 297.763 3.155 10 50 CGCA CN(C)c1ccc(CNc2ccc3cn[nH]c3c2)cc1 23283220 WONCLJALWLEDFG-UHFFFAOYSA-N 266.348 3.241 10 50 CGCA COC[C@@](C)(NCc1cc(F)ccc1O)c1ccccc1 154675291 WOLIFPNKIRWPDH-QGZVFWFLSA-N 289.350 3.183 10 50 CGCA Oc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1 568050 ZOTJTRRGWVNLNV-CQSZACIVSA-N 272.735 3.484 10 50 CGCA CN1CC(c2ccccc2)=Cc2c1ccc1nonc21 236398 XFSJYFVXHCWBEQ-UHFFFAOYSA-N 263.300 3.213 10 50 CGCA [N-]=[N+]=NCCCOc1ccc(C(=O)O)cc1Cl 306147549 NHBOFKAXAORFSE-UHFFFAOYSA-N 255.661 3.117 10 50 CGCA Cc1cc(N)ccc1N1C(=O)c2ccc(Cl)cc2C1=O 80801 LIVAQMJLPOCEMO-UHFFFAOYSA-N 286.718 3.031 10 50 CGCA O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccccc1 4693010 CENHOSVLZNRHFS-JLHYYAGUSA-N 298.392 3.487 10 50 CGCA Cc1ccnc(NCc2cc(Br)ccc2O)c1 18323151 SHAPZFMTIWZTAS-UHFFFAOYSA-N 293.164 3.470 10 50 CGCA CC(C)c1ccc(O)c(CN2CCN3C[C@@H](C)C[C@@H]3C2)c1 2325854275 VWDUGUJVLVHTDY-WMLDXEAASA-N 288.435 3.042 10 50 CGCA Oc1ccccc1[C@H]1NN=C(c2ccccc2)S1 275123 GNWIRYWGLDZKRK-AWEZNQCLSA-N 256.330 3.089 10 50 CGCA N=NC(O)=C1C=CN(Cc2ccc3nsnc3c2)C=C1 334157688 BEJHLOQRUMRNHH-UHFFFAOYSA-N 285.332 3.335 10 50 CGCA COc1ccc(CNCCc2ccc(F)cc2)cc1C 2059313 XPSPAMRMYCUIJX-UHFFFAOYSA-N 273.351 3.475 10 50 CGCA Cc1cc(C)c2c(/N=N/N3CCCCC3)n[nH]c2n1 13110656 JBICABPBRPGFNV-ISLYRVAYSA-N 258.329 3.059 10 50 CGCA CC[C@@H](C)N1C(=O)/C(=C/c2ccco2)SC1=S 1164420 ZMUQTEOKKAKIIA-FBHKUJJOSA-N 267.375 3.279 10 50 CGCA CN(C)c1ccc(CNCC[C@H]2CCOC(C)(C)C2)cc1 2095165 LYNJWUUDXAXRLP-HNNXBMFYSA-N 290.451 3.438 10 50 CGCA biogenic CCN1C(=O)/C(=C\c2cccc(C)c2)SC1=S 5102792 KEZYBMHWZWKFKU-DHZHZOJOSA-N 263.387 3.216 10 50 CGCA CCCSc1nnc2c(n1)OC=Nc1ccccc1-2 4303000 WMEFTYAGQQRFRZ-UHFFFAOYSA-N 272.333 3.093 10 50 CGCA CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2)SC1=S 1161797 VEBHANQYBAEJAH-WQLSENKSSA-N 293.413 3.225 10 50 CGCA O=C1c2ccccc2C(=O)c2sc(-c3ccco3)nc21 7341 VJKZUTFFMNSTTD-UHFFFAOYSA-N 281.292 3.179 10 50 CGCA Oc1ccc(Cl)cc1[C@H]1CC(c2ccco2)=NN1 170624003 DGEBIFXTKLZRPE-SNVBAGLBSA-N 262.696 3.077 10 50 CGCA CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)cc2)c1C 141874 GDSCRWJLKKEGNN-UHFFFAOYSA-N 270.332 3.082 10 50 CGCA CCc1nc2ncc(-c3ccnc4c3ccn4C)cc2[nH]1 77337069 TZUJYSMNPDTLSC-UHFFFAOYSA-N 277.331 3.074 10 50 CGCA O=[N+]([O-])c1cc(NCc2ccccc2O)ccc1F 135855 KQPGBPZGURUYMX-UHFFFAOYSA-N 262.240 3.052 10 50 CGCA CCCN1C(=O)/C(=C/c2ccccc2)SC1=S 1152510 XGEAINDZKLQMSM-LUAWRHEFSA-N 263.387 3.298 10 50 CGCA Oc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1 568052 ZOTJTRRGWVNLNV-AWEZNQCLSA-N 272.735 3.484 10 50 CGCA O=C1NN=C(c2ccccc2)C1=CNc1ccc(Cl)cc1 2041706277 HVTQTXQGEAERHD-UHFFFAOYSA-N 297.745 3.170 10 50 CGCA COc1cccc(CNc2ccc3c(c2)ncn3C)c1OC 103916 XVZLVIGMLMWGIT-UHFFFAOYSA-N 297.358 3.203 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1cc(C)ccn1 100149038 FEFBCUGXYGHSIC-PTNGSMBKSA-N 292.342 3.109 10 50 CGCA CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 12378017 ROICHPKCKXEINQ-OSODFHRSSA-N 261.371 3.074 10 50 CGCA Nc1ccc(NC(=O)c2ccccc2Br)cc1 276289 AXYRMIUIAXJTSG-UHFFFAOYSA-N 291.148 3.284 10 50 CGCA CC(C)(C)C(=O)NCc1ccc(N2CCCCC2)cc1 49411820 QVYJSDSHCKZYGJ-UHFFFAOYSA-N 274.408 3.339 10 50 CGCA Nc1c(Cl)cc2c(c1Cl)C(=O)c1ccccc1C2=O 4005780 MDJJHOYSTOBSCY-UHFFFAOYSA-N 292.121 3.351 10 50 CGCA C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O 3814410 QOZFCKXEVSGWGS-ZHIYBZGJSA-N 288.387 3.315 10 50 CGCA endogenous,world O=C1CCC[C@@H]1c1nc2cc(Cl)cc(Cl)c2oc1=O 71772714 XUKUKVDYWFZUMO-ZETCQYMHSA-N 298.125 3.331 10 50 CGCA O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1 100048800 IZMJMCDDWKSTTK-UHFFFAOYSA-N 273.291 3.398 10 50 CGCA biogenic,in-vitro CN(C)CCC1(c2ccc(O)c(O)c2)CCCCC1 198503 VUFVEOHUJWLSJK-UHFFFAOYSA-N 263.381 3.251 10 50 CGCA CC1CCC(N[C@@H](C)Cc2ccc(O)c(O)c2)CC1 170088982 DPDAXSCBRXTTHC-LXVYMNJGSA-N 263.381 3.197 10 50 CGCA CC[C@H](C)Cc1nc(Cc2ccc(N)cc2)n(CC)n1 822620050 TXYZWUCRANPOMX-LBPRGKRZSA-N 272.396 3.060 10 50 CGCA CC(C)(COc1ccc(N)cc1)COc1ccc(N)cc1 2567312 HPUJEBAZZTZOFL-UHFFFAOYSA-N 286.375 3.335 10 50 CGCA in-vitro Cc1ccccc1NC(=S)NNc1ccccc1 2165739 SGHAHWGATWZXEX-UHFFFAOYSA-N 257.362 3.309 10 50 CGCA C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O 3876110 DILDHNKDVHLEQB-YKRRISCLSA-N 288.387 3.315 10 50 CGCA biogenic,in-vitro CC1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1 4980790 FOMNMPGNULUEIL-SNAWJCMRSA-N 258.409 3.498 10 50 CGCA CCc1cc(NCc2cccc(Cl)c2O)nc(C)n1 897391942 GOJQWFKFXIAWOM-UHFFFAOYSA-N 277.755 3.319 10 50 CGCA CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F 5318854 GVXPKRIRHDRCGY-UHFFFAOYSA-N 274.251 3.007 10 50 CGCA in-vitro CCN1C(=O)/C(=C/[C@H]2CC=CCC2)SC1=S 1182200 AJQZIMSVOOHOEU-CUQRQBARSA-N 253.392 3.107 10 50 CGCA Cc1ccc2c(c1)CN(Cc1ccccc1O)C[C@H](C)O2 11840153 MUVKMKIEAOZUTL-AWEZNQCLSA-N 283.371 3.484 10 50 CGCA Cn1c(-c2ccccc2)cnc1SCc1csnn1 806586034 QZWYTIDAQATUPM-UHFFFAOYSA-N 288.401 3.231 10 50 CGCA CC(=O)N[C@@H](c1cccs1)c1ccc2cccnc2c1O 87309 IHMQFBFTOWOQNP-OAHLLOKOSA-N 298.367 3.227 10 50 CGCA CC1(C)C(c2ccccc2)=N[C@H](c2ccccc2O)N1O 3141625 KTUDEUNORFCQCC-INIZCTEOSA-N 282.343 3.364 10 50 CGCA Cc1cccnc1C[C@H](C)N(C)Cc1cc(F)ccc1O 67784908 VLKSDOMSYKJFRR-ZDUSSCGKSA-N 288.366 3.298 10 50 CGCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(O)cc1 100148983 XVHNWGXLOQKKOI-LFIBNONCSA-N 293.326 3.111 10 50 CGCA C[C@@H]1CCCN(C(=O)c2ccc(/N=N/C(N)=O)cc2)CC1 1875268381 SLXSLDRAOPKKOK-IEBXDZTQSA-N 288.351 3.111 10 50 CGCA CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 5008540 MZGGFFQPFUTXDX-DHZHZOJOSA-N 263.387 3.216 10 50 CGCA Cc1nccn1CC[C@H](C)NCc1ccc2c(c1)CCCO2 534584201 XASFBYXOOKSBAC-AWEZNQCLSA-N 299.418 3.085 10 50 CGCA CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 2022844 LBRYJAAWKRWXCV-TWGQIWQCSA-N 269.778 3.171 10 50 CGCA Cc1cc(=N)[nH]cc1-c1ccc(Oc2ccc(N)cn2)cc1 2356148113 HYHPEYROVMMLQN-UHFFFAOYSA-N 292.342 3.239 10 50 CGCA O=[N+]([O-])c1ccc(N/N=[N+](\[O-])c2ccccc2)cc1 39942772 VHMNZLRUFSYKDI-PFONDFGASA-N 258.237 3.216 10 50 CGCA C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N)cc1 19736537 MJQZLXXNBPCMCV-JTQLQIEISA-N 290.750 3.328 10 50 CGCA COc1cccc(CN(C)C2Cc3ccccc3C2)c1O 65528243 ADYGRNSZIZQPNA-UHFFFAOYSA-N 283.371 3.000 10 50 CGCA O=C1N=C(NNc2ccccc2)S/C1=C\c1ccccc1 5649875 NFTWZPUXXWJGPH-KAMYIIQDSA-N 295.367 3.274 10 50 CGCA aggregator O=C(NCc1ccc(N2CCCCC2)cc1)c1ccco1 13672900 RKNSHJMFCWYXRC-UHFFFAOYSA-N 284.359 3.200 10 50 CGCA Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)o1 4006176 FSYSFBFVNQMMOU-UHFFFAOYSA-N 262.268 3.256 10 50 CGCA O=Cc1cc(/N=N/c2cccc(C(=O)O)c2)ccc1O 4737744 VEUVVTPWFGTPGG-FOCLMDBBSA-N 270.244 3.318 10 50 CGCA CC[C@@H](NCc1ccc(F)c(CO)c1)c1ccccc1O 156885889 YIDZICOJTWVJSY-MRXNPFEDSA-N 289.350 3.265 10 50 CGCA CCN1C(=O)/C(=C\c2ccccc2C)SC1=S 5008645 NKWSOHAQDPNUGG-DHZHZOJOSA-N 263.387 3.216 10 50 CGCA CN(C)c1ccc(OC[C@@H]2C[N@]2CC2CC2)c2ccccc12 1875384874 JRQXQKZSZPKWCE-BTYIYWSLSA-N 296.414 3.379 10 50 CGCA Cc1cc(C)c(CN2CCN(c3ccccc3)CC2)c(O)c1 4054205 LNSDYUJXFCVZEB-UHFFFAOYSA-N 296.414 3.331 10 50 CGCA CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1 57164 JNRLEMMIVRBKJE-UHFFFAOYSA-N 254.377 3.409 10 50 CGCA biogenic,in-vitro CCOC(=O)c1sc2nc(-c3cccnc3)ccc2c1N 206920 FMJHSFKDRAECLG-UHFFFAOYSA-N 299.355 3.117 10 50 CGCA CC[C@H](N[C@H](CO)Cc1cccc(C)c1)c1ccccc1O 191596133 QSMWXKDDYJFSEB-WMZOPIPTSA-N 299.414 3.345 10 50 CGCA CCn1c(NCc2ccccc2O)nc2ccccc21 111395 ISCKCLYYBLCCCS-UHFFFAOYSA-N 267.332 3.374 10 50 CGCA CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=N/N(C)C 100505873 ZFKNWLRDUPFZIB-WUKNDPDISA-N 274.324 3.213 10 50 CGCA Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=O)c1C 453612 UMTATKIROXQPFT-UHFFFAOYSA-N 258.277 3.123 10 50 CGCA Cc1ccc(C)n1-c1ccc(-c2ccnc(N)n2)cc1 1386275 CNHXIPNFSLPIAK-UHFFFAOYSA-N 264.332 3.133 10 50 CGCA CCc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12 489040 XGIFIDQTIRRDOP-UHFFFAOYSA-N 287.359 3.047 10 50 CGCA biogenic O=C(O)c1sc2cc(Br)ccc2c1O 212701789 QHZSOUQZSMUWHQ-UHFFFAOYSA-N 273.107 3.068 10 50 CGCA S=C(NCc1ccccn1)Nc1ccc(Cl)cc1 452475 WRJUFCDCMUDAFY-UHFFFAOYSA-N 277.780 3.222 10 50 CGCA Cc1cc(N(C)C)ccc1C[C@H](C)N[C@@H]1CCCSC1 840892516 ABGMCDYDPCJERC-GOEBONIOSA-N 292.492 3.477 10 50 CGCA Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)cc1 8010 PQMIIIRMPVUYPV-UHFFFAOYSA-N 291.372 3.118 10 50 CGCA CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1O 4292036 BZFFOSSMICREAD-QGZVFWFLSA-N 294.354 3.398 10 50 CGCA Cc1ccc(C)c(N2CCN(Cc3ccccc3O)CC2)c1 53175115 HNNZJXUFCPSGMH-UHFFFAOYSA-N 296.414 3.331 10 50 CGCA CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S 1138779 OBNBNPJXCBXLJF-FLIBITNWSA-N 281.377 3.437 10 50 CGCA O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)cc1 12359019 DGOZWUSVOBKXNR-BUHFOSPRSA-N 259.221 3.421 10 50 CGCA CCN1C(=O)/C(=C\C(C)=C\c2ccco2)SC1=S 4819218 WNCPWXSJALWMFL-BIZFVBGRSA-N 279.386 3.447 10 50 CGCA CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1O 481190 LDBNDVCHBUXERR-INIZCTEOSA-N 280.327 3.090 10 50 CGCA CC[C@H](NCCc1cn2c(n1)CCCC2)c1ccccc1O 155104232 NDFYOLASQFGJGW-INIZCTEOSA-N 299.418 3.208 10 50 CGCA COc1ccc(N2CCS[C@H]2C(=O)c2ccccc2)cc1 53253 IMWZSZGSGIBLSK-KRWDZBQOSA-N 299.395 3.457 10 50 CGCA CCOc1cccc(CN2CCc3ccccc3C2)c1O 757136 DIAOAASRHKYRGH-UHFFFAOYSA-N 283.371 3.349 10 50 CGCA Cc1cc(C)c(/C=C2\SC(=S)N(C)C2=O)c(C)c1 12445020 FNOFIQWZYWJOPG-GHXNOFRVSA-N 277.414 3.443 10 50 CGCA O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O 4261860 LJOXBIGRIKPBSQ-CCEZHUSRSA-N 287.231 3.414 10 50 CGCA in-vitro Nc1ccccc1NC1CCN(Cc2ccccc2)CC1 161635 MHXACMFKKGZLNW-UHFFFAOYSA-N 281.403 3.345 10 50 CGCA CC1(C)OC[C@@H]([C@@H](CN=[N+]=[N-])OCc2ccccc2)O1 12956383 YWANFIYHLHBBCF-OLZOCXBDSA-N 277.324 3.034 10 50 CGCA CC(C)(C)C[C@@H]1CCCN1C(=O)Cc1ccc(N)cc1 153799378 OLQWWENLJJXLTQ-HNNXBMFYSA-N 274.408 3.239 10 50 CGCA COc1ccc(O)c([C@H](C)NCc2ccoc2C)c1 584908563 MQPPRMPUUXBISW-JTQLQIEISA-N 261.321 3.153 10 50 CGCA C[C@H](N[C@@H](C)c1cc(F)ccc1O)c1ccnc(O)c1 585085726 GLALOBRBEHZLIJ-UWVGGRQHSA-N 276.311 3.044 10 50 CGCA Cc1nnc(C)c2c(C)n(-c3ccc(N)cc3)c(C)c12 36452 VRPJAFMKAXSZOV-UHFFFAOYSA-N 266.348 3.236 10 50 CGCA CCCCNC(=O)C[C@H](NCCCC)c1ccccc1O 2462133 FXQQKAFPVQNKFG-HNNXBMFYSA-N 292.423 3.129 10 50 CGCA O=C1N=C(Nc2ccccc2)S/C1=C/c1ccncc1 5905425 JHXWAGOCHJKHCN-JLHYYAGUSA-N 281.340 3.164 10 50 CGCA O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1 100012197 NGPGYVQZGRJHFJ-BUHFOSPRSA-N 259.221 3.421 10 50 CGCA in-vitro CCOc1ccc2c3c(onc13)-c1ccccc1C2=O 23549758 UJTHDFIIYFRGOO-UHFFFAOYSA-N 265.268 3.438 10 50 CGCA CCN(CC)c1ccc(CNCc2ccco2)cc1 268548 NJMZNCFNEDVHMM-UHFFFAOYSA-N 258.365 3.416 10 50 CGCA COCCN(Cc1cccs1)Cc1cccc(C)c1O 55036638 GEEYYVFMYRMVHA-UHFFFAOYSA-N 291.416 3.411 10 50 CGCA CCc1cccc2c(/C=C3/SC(=S)NC3=O)c[nH]c12 1155908 JJYNVEFQMFDLOV-IZZDOVSWSA-N 288.397 3.219 10 50 CGCA CCN(CC)c1ccc(CNCc2cccnc2)cc1 784584 ULNFGTGKYQAVCF-UHFFFAOYSA-N 269.392 3.218 10 50 CGCA CC1(C)C[C@H](NCc2cc(Cl)cc(Cl)c2O)CO1 396568473 CZMCRQNZFGBWMZ-JTQLQIEISA-N 290.190 3.356 10 50 CGCA CCN1C(=O)/C(=C\c2ccccc2F)SC1=S 4815490 LRCMKEWKHYXNLC-JXMROGBWSA-N 267.350 3.047 10 50 CGCA CN(C)c1ccc(OC[C@H]2C[N@]2CC2CC2)c2ccccc12 1875384878 JRQXQKZSZPKWCE-VFNWGFHPSA-N 296.414 3.379 10 50 CGCA C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 263595273 DILDHNKDVHLEQB-BAAZUTBUSA-N 288.387 3.315 10 50 CGCA CCN(CC)c1c(F)c(F)c(/C=C/C(=O)O)c(F)c1F 366284 QRKBXEMEOZLHPD-AATRIKPKSA-N 291.244 3.187 10 50 CGCA COc1ccc(N2CCS[C@@H]2C(=O)c2ccccc2)cc1 53255 IMWZSZGSGIBLSK-QGZVFWFLSA-N 299.395 3.457 10 50 CGCA COc1ccc2noc3c2c1C(=O)c1ccccc1-3 262414 FCRLYYQMRWSKIT-UHFFFAOYSA-N 251.241 3.048 10 50 CGCA biogenic CCOC(=O)c1sc2nc(C(C)C)ccc2c1N 113675383 OVDMBBDJLSNBBI-UHFFFAOYSA-N 264.350 3.179 10 50 CGCA CC(C)Cc1c2cn[nH]c2nc2c1oc1c(O)c(O)ccc12 217829987 DCBWHNFMBYDTSJ-UHFFFAOYSA-N 297.314 3.467 10 50 CGCA biogenic O=C(NCc1ccc(N2CCCC2)cc1)C1CCCC1 46686270 ORSMGKOVXHUVRI-UHFFFAOYSA-N 272.392 3.093 10 50 CGCA Cc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2O)cc1 436156 SPNIWWAWCNWTAY-PTNGSMBKSA-N 278.311 3.297 10 50 CGCA O=C(Cc1ccccc1)NCc1ccc(N2CCCC2)cc1 13632199 QXYQDRXDZNRFJO-UHFFFAOYSA-N 294.398 3.146 10 50 CGCA C[C@@H](Cc1ccccc1)NCCc1ccc(N)cc1 4638863 HCZUSTFQEUQURY-AWEZNQCLSA-N 254.377 3.032 10 50 CGCA COc1ccc(CNCCc2ccccc2F)cc1C 19720538 PIMBAVBOZJSOCR-UHFFFAOYSA-N 273.351 3.475 10 50 CGCA Cc1c(C)c2ccc(O)c(CN3CCCCC3)c2oc1=O 489482 ZFVDYIGBFVBESG-UHFFFAOYSA-N 287.359 3.101 10 50 CGCA biogenic O=C(O)CCNc1c2ccccc2nc2ccccc12 4146838 KTUJIYHCZACYGR-UHFFFAOYSA-N 266.300 3.275 10 50 CGCA Cc1nc(CN(C)Cc2cc(C(C)(C)C)ccc2O)no1 67819180 HJNNKTXKBDXKDT-UHFFFAOYSA-N 289.379 3.013 10 50 CGCA CN(C)c1ccc(-c2nc([C@@H]3CCOC3)cs2)cc1 273951125 UWJYBRCIGYSWIT-GFCCVEGCSA-N 274.389 3.380 10 50 CGCA CC1(C)OC(=O)C(=CSc2ccc(Cl)cc2)C(=O)O1 1404289 YIXJSKJPCXBYJM-UHFFFAOYSA-N 298.747 3.152 10 50 CGCA O=[N+]([O-])c1ccc(O)c(CN2CCCCCCC2)c1 216310 ORTMQMFYDUIMHU-UHFFFAOYSA-N 264.325 3.067 10 50 CGCA Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(N)cc1 170676161 NVDYQPLZOFAJDQ-UHFFFAOYSA-N 295.264 3.243 10 50 CGCA Cc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1 4037961 LTBWUBGHCDWIEM-CCEZHUSRSA-N 292.316 3.363 10 50 CGCA CCOc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC 100709909 BWUXZMBQCCUWRX-UHFFFAOYSA-N 296.322 3.257 10 50 CGCA Oc1ccc(F)cc1C1=NN[C@H](c2ccc(F)cc2)C1 462841 DOGJJPFPRCFVOH-ZDUSSCGKSA-N 274.270 3.109 10 50 CGCA biogenic CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1 4942482 ZHLAWULNWBRZPT-QGZVFWFLSA-N 294.354 3.398 10 50 CGCA COc1cccc(CNc2ccc(C)c([N+](=O)[O-])c2)c1O 2156127 FAGJLXWYZSFHSK-UHFFFAOYSA-N 288.303 3.230 10 50 CGCA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O 4248192 RXUHDOBIGGDHQL-ZDUSSCGKSA-N 286.356 3.151 10 50 CGCA CC[C@@H](NCC1(SC)CCOCC1)c1ccccc1O 156669619 TZGXCZOARLUGKX-CQSZACIVSA-N 295.448 3.345 10 50 CGCA Nc1ccc(OCc2nc3ccccc3s2)cc1 12360444 KCWSMMWAHNAHFA-UHFFFAOYSA-N 256.330 3.458 10 50 CGCA COc1ccc(O)c([C@@H](C)NC(=O)C2=CCCCCC2)c1 131834182 KCMOIIMNGKSJAO-GFCCVEGCSA-N 289.375 3.469 10 50 CGCA Cc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1 4812365 AKXOHSBRTOOCQD-OQLLNIDSSA-N 263.296 3.371 10 50 CGCA O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21 4006194 NPDCPMSDPKIAFG-UHFFFAOYSA-N 274.279 3.061 10 50 CGCA CCNc1ccc(NCC)c2c1C(=O)c1ccccc1C2=O 4353406 JUUJTYPMICHIEM-UHFFFAOYSA-N 294.354 3.326 10 50 CGCA CCOc1ccc(C2C(=O)c3ccccc3C2=O)cc1 100287489 OYBQKBPVEKHJTK-UHFFFAOYSA-N 266.296 3.248 10 50 CGCA CCCCN1C(=O)/C(=C\c2ccco2)SC1=S 4892216 UAJBSGJYNKBQRW-CSKARUKUSA-N 267.375 3.281 10 50 CGCA C[C@H]1CN(Cc2c(O)ccc3ccccc23)C[C@H](C)O1 19633516 XQGBNZQDVMIJNZ-STQMWFEESA-N 271.360 3.155 10 50 CGCA Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1ccccc1 1059878 FVGSOBLLLYZBRJ-NTEUORMPSA-N 298.367 3.418 10 50 CGCA COc1cccc(CNc2cccc(C(C)=O)c2)c1O 2165383 HHBAVKQZAUPKDJ-UHFFFAOYSA-N 271.316 3.216 10 50 CGCA COc1ccc(CNCCc2ccccc2)cc1C 2059303 RBBPEWOGAUZSBN-UHFFFAOYSA-N 255.361 3.336 10 50 CGCA O=C1OC2(CCCC2)OC(=O)C1=Cc1ccccc1Cl 2575849 HEWHUKLBZXJHAI-UHFFFAOYSA-N 292.718 3.094 10 50 CGCA O=C1OC(c2ccccc2)=C/C1=C/c1ccc2c(c1)OCO2 44154 AGWKHAXCEIKXFP-ZSOIEALJSA-N 292.290 3.397 10 50 CGCA O=C(O)/C=C/c1ccc(N2Cc3ccccc3C2)cc1 229493 UTWOHBIOLVNITL-JXMROGBWSA-N 265.312 3.305 10 50 CGCA NC(=S)C1c2ccccc2CCc2ccccc21 71772332 CZKWZCGJIZABCU-UHFFFAOYSA-N 253.370 3.203 10 50 CGCA Cc1cc(CO)c(C)n1-c1ccc(F)c(Cl)c1 470532 FHRXSGIBLVNPEM-UHFFFAOYSA-N 253.704 3.379 10 50 CGCA CC1=NNC(=O)C1=CNc1ccc(Oc2ccccc2)cc1 2040736816 CEFYGSWULROWJK-UHFFFAOYSA-N 293.326 3.280 10 50 CGCA COc1cc(C)cc(CNc2cnn(C(C)(C)C)c2)c1O 894364565 OZKQTPGKANZJEM-UHFFFAOYSA-N 289.379 3.273 10 50 CGCA Cc1c(Cl)ccc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@H]21 4234940 XFHJYHWLYWRLBP-MWODSPESSA-N 263.724 3.187 10 50 CGCA Cc1ccc2c(N)c(C(=O)OC(C)(C)C)sc2n1 6393362 MULQZCDMXLSIJW-UHFFFAOYSA-N 264.350 3.142 10 50 CGCA CN(C)c1ccc(/C=C2/SC(=S)N=C2O)cc1 2536884 JJRVRELEASDUMY-JXMROGBWSA-N 264.375 3.082 10 50 CGCA O[C@H](N=Nc1ccccc1)[C@@H](O)N=Nc1ccccc1 257355698 CCIVHNKZFQSEHB-OKILXGFUSA-N 270.292 3.191 10 50 CGCA Cc1ccc2cccc(C(=O)Nc3ccc(N)cc3)c2n1 170676166 AYLFBJDIHWYTHB-UHFFFAOYSA-N 277.327 3.378 10 50 CGCA CCc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 1147398 WPZBCCVDJCPNEH-DHZHZOJOSA-N 263.387 3.080 10 50 CGCA Cc1cc(C=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 5102774 WIMGPRSXTHUUQR-UHFFFAOYSA-N 277.707 3.258 10 50 CGCA Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1 5579 GHWJEDJMOVUXEC-ZDUSSCGKSA-N 289.762 3.029 10 50 CGCA biogenic,in-vitro Nc1ccc(CSc2ccccc2C(=O)O)cc1 30834196 WFGQYVNQVYNYBL-UHFFFAOYSA-N 259.330 3.259 10 50 CGCA COc1ccc(N2Cc3ccccc3C2)c(OC)c1 470791 YQLGTQCVFKMHDV-UHFFFAOYSA-N 255.317 3.224 10 50 CGCA CC(C)N1C(=O)/C(=C/c2ccccc2F)SC1=S 1189035 OMWSURVDONNFOE-XFFZJAGNSA-N 281.377 3.435 10 50 CGCA COc1ccccc1/C=C1\SC(=S)N(C(C)C)C1=O 5049947 MDVXWEBTRNKWFR-WQLSENKSSA-N 293.413 3.305 10 50 CGCA COc1ccc(N2CCN(Cc3ccsc3)CC2)cc1 200345 LIPBRJTUCUUZCD-UHFFFAOYSA-N 288.416 3.079 10 50 CGCA O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(F)cc1 10113476 UPSQQXZUKXWTKK-UHFFFAOYSA-N 298.361 3.356 10 50 CGCA O=C1/C(=C\c2ccncc2)SC(=S)N1c1ccccc1 4456894 XSUKSJVVNSZBQG-JLHYYAGUSA-N 298.392 3.487 10 50 CGCA COc1ccc(CCNCc2ccc(OC)c(C)c2)cc1 2902029 QMSDOELRMBQCAO-UHFFFAOYSA-N 285.387 3.345 10 50 CGCA COc1ccc(C2=C/C(=C\c3ccncc3)C(=O)O2)cc1 8574633 NVAIVXXZERXJAN-GXDHUFHOSA-N 279.295 3.072 10 50 CGCA COc1cccc(CNCCc2c[nH]c3ccccc23)c1O 2097295 YJMVVJBOWQPEEB-UHFFFAOYSA-N 296.370 3.214 10 50 CGCA biogenic O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1 276452 MMGHNCMUHOPXJY-QBFSEMIESA-N 272.373 3.143 10 50 CGCA CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 1154382 IELFDYWIEGLMHP-FLIBITNWSA-N 281.377 3.437 10 50 CGCA COc1ccc(CNc2ccc3c(c2)ncn3C)cc1OC 372891 KAEDARUYRYNSMM-UHFFFAOYSA-N 297.358 3.203 10 50 CGCA C[C@H]1CCCN(C/C=C/c2ccc(N(C)C)cc2)C1 182791 ONPBIUXXXOTJBQ-ZKKXHLJNSA-N 258.409 3.498 10 50 CGCA O=S(=O)(O)c1cc(O)ccc1/N=N/c1ccccc1 71772864 CXXRIFMOUWHRQN-BUHFOSPRSA-N 278.289 3.054 10 50 CGCA CCO/C=C1\SC(=S)N(c2ccccc2C)C1=O 1606266 ADYFNTGSIDDBLV-FLIBITNWSA-N 279.386 3.238 10 50 CGCA CCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 13114131 ODRKQCFLOWPJNM-KAMYIIQDSA-N 286.400 3.315 10 50 CGCA Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2=O 14615557 YUFZXVOYNSJPSJ-UHFFFAOYSA-N 280.279 3.153 10 50 CGCA biogenic,in-vitro Cc1cc(N(C)C)ccc1C[C@@H](C)N[C@@H]1CCCSC1 840892515 ABGMCDYDPCJERC-GDBMZVCRSA-N 292.492 3.477 10 50 CGCA CCc1cc(N[C@H](C)c2ccccc2O)n2nccc2n1 72418564 SEZDVRXABKQODI-LLVKDONJSA-N 282.347 3.170 10 50 CGCA CC(C)(CO)[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@H]21 141045076 CJRZFRLQNHKDCY-LALPHHSUSA-N 288.347 3.067 10 50 CGCA CC1=Nc2ccccc2N2C(=O)C(c3ccccc3)=S=C12 334157678 FQVLGVNTXLIOPV-UHFFFAOYSA-N 292.363 3.223 10 50 CGCA CC[C@H](N[C@@H](C)C[C@@H]1CCCO1)c1ccccc1O 253430799 SFLGLNBWQJBHLX-YDHLFZDLSA-N 263.381 3.391 10 50 CGCA O=C1CSC(=S)N1c1ccccc1C(F)(F)F 1185300 XAZICCORVOAXDS-UHFFFAOYSA-N 277.292 3.070 10 50 CGCA O=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3 4404120 XFOHBSLKSOSFBE-UHFFFAOYSA-N 262.308 3.341 10 50 CGCA CN(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 5686954 IKXRQYVVUBRJLU-UHFFFAOYSA-N 282.303 3.204 10 50 CGCA CC(C)(C)OC(=O)N1CCC(Nc2ccccc2N)CC1 40448886 QAMKZPZMTWAMLU-UHFFFAOYSA-N 291.395 3.080 10 50 CGCA C[C@H](N[C@H](C)c1ccnc(O)c1)c1cc(F)ccc1O 585085728 GLALOBRBEHZLIJ-ZJUUUORDSA-N 276.311 3.044 10 50 CGCA Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(N)cc1 4054606 CLPOVOBVIRTBNC-UHFFFAOYSA-N 282.265 3.421 10 50 CGCA O=C1c2ccccc2C(=O)c2c1c(O)c1ccccc1c2O 5553371 QECAURYYBPUIFF-UHFFFAOYSA-N 290.274 3.026 10 50 CGCA CC1(C)C[C@@H](NCc2cc(Cl)cc(Cl)c2O)CO1 396568475 CZMCRQNZFGBWMZ-SNVBAGLBSA-N 290.190 3.356 10 50 CGCA O=C1c2ccccc2C(=O)c2cc(N3CCCCC3)ccc21 3880774 ZBKREKXRZLODLG-UHFFFAOYSA-N 291.350 3.452 10 50 CGCA C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 3815419 DILDHNKDVHLEQB-XSSYPUMDSA-N 288.387 3.315 10 50 CGCA endogenous,in-man Nc1ncc(Br)cc1OCc1ccccc1 40448292 ZFNMAJBVWOHSSF-UHFFFAOYSA-N 279.137 3.005 10 50 CGCA in-vitro O=C1NC(=S)S/C1=C/c1cccc(C(F)(F)F)c1 1204391 QKPRDNYBJYTPLF-VMPITWQZSA-N 289.303 3.194 10 50 CGCA Cc1ccc(CNCc2ccc(N(C)C)cc2)cc1 4865934 CRDMPSYPYNNFOK-UHFFFAOYSA-N 254.377 3.351 10 50 CGCA CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1[N+](=O)[O-] 487303 LLWGWURJWJWTLS-UHFFFAOYSA-N 288.303 3.179 10 50 CGCA O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1 4309722 NWHZQELJCLSKNV-FOCLMDBBSA-N 270.244 3.498 10 50 CGCA in-vitro COc1cc(C)c(Oc2cc(C)cc(O)c2O)c(O)c1 3968 JGXPRDVSWGDODG-UHFFFAOYSA-N 276.288 3.221 10 50 CGCA biogenic,in-vitro O=C1/C(=C/c2ccco2)SC(=S)N1Cc1ccco1 1306079 ANWHJLMCTJKJIH-XFFZJAGNSA-N 291.353 3.274 10 50 CGCA CC1(C)OC(=O)C(=CSc2ccccc2Cl)C(=O)O1 1404286 SPTQMTQFIQSWDG-UHFFFAOYSA-N 298.747 3.152 10 50 CGCA COc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1 199988 GRAZASYNHPVKMP-XFXZXTDPSA-N 268.268 3.270 10 50 CGCA CN(C)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 55543258 XMMVDDJJCJQISF-UHFFFAOYSA-N 295.430 3.075 10 50 CGCA C[C@H]1CCCN(Cc2cc(-c3ncccn3)ccc2O)C1 11838824 UYUJJAPIWJPUKM-ZDUSSCGKSA-N 283.375 3.081 10 50 CGCA COc1cccc(CNc2ccc(F)c(F)c2)c1O 403764 VFGBEIMFYWAGSM-UHFFFAOYSA-N 265.259 3.291 10 50 CGCA O=C(c1ccccc1)c1ccccc1NCc1ncccn1 192589414 VOVRTIMQEQETHE-UHFFFAOYSA-N 289.338 3.320 10 50 CGCA O=C(O)[C@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@@H]12 4237774 GLXGRTQDOFCAAZ-ZENOOKHLSA-N 265.312 3.378 10 50 CGCA in-vitro CN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 93640 KNEPVOKMHZTBPR-UHFFFAOYSA-N 295.338 3.227 10 50 CGCA biogenic CCN(CC)c1ccc(CNCc2ccccn2)cc1 360488 PCAUFANHGBQDDJ-UHFFFAOYSA-N 269.392 3.218 10 50 CGCA O=C1NN=C(c2ccccc2)C1=CNc1ccccc1Cl 2041706317 WOGBSERFKLCHOE-UHFFFAOYSA-N 297.745 3.170 10 50 CGCA [N-]=[N+]=C[C@H]1[C@@H]2C=C[C@@H](c3ccccc3)C=C2C[C@H]1C=[N+]=[N-] 4571204 GPHUTUPMYKRYIT-XLNGHYISSA-N 276.343 3.120 10 50 CGCA Cc1cc(N(C)C)ccc1C[C@H](C)N[C@H]1CCCSC1 840892517 ABGMCDYDPCJERC-HOCLYGCPSA-N 292.492 3.477 10 50 CGCA Cc1nc2sc(C(=O)OC(C)C)c(N)c2c(C)c1C 462486 ZLTQVZYVPSPXQX-UHFFFAOYSA-N 278.377 3.369 10 50 CGCA Oc1ccc(F)cc1C1=NN[C@@H](c2ccc(F)cc2)C1 462840 DOGJJPFPRCFVOH-CYBMUJFWSA-N 274.270 3.109 10 50 CGCA biogenic COc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1O 22018241 RHYUZFCEMYDPQU-MRXNPFEDSA-N 294.354 3.117 10 50 CGCA O=C1N=C(Nc2cccnc2)S/C1=C\c1ccc(F)cc1 8766084 CXEUKWTXRPMIDS-JYRVWZFOSA-N 299.330 3.303 10 50 CGCA COc1ccc(Nc2ccc(OC)cc2C(=O)O)cc1 1729836 CPUDINMZJMFLMJ-UHFFFAOYSA-N 273.288 3.146 10 50 CGCA [N-]=[N+]=N[C@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F 210152976 ILPIDSLFVPNOPM-RYUDHWBXSA-N 278.287 3.046 10 50 CGCA COc1ccc(N(C)Cc2cnc(Cl)s2)c(OC)c1 132092710 CUROLMUVGKUAIP-UHFFFAOYSA-N 298.795 3.450 10 50 CGCA C[C@H]1CCCCN1Cc1cc(-c2ncccn2)ccc1O 822409506 ATVDGDAUJJQNGX-ZDUSSCGKSA-N 283.375 3.224 10 50 CGCA CN(C)c1ccc(CNCc2ccc(F)cc2)cc1 4842198 OCSUXIUIIVUCFC-UHFFFAOYSA-N 258.340 3.182 10 50 CGCA O=C(O)/C=C1\Nc2ccccc2N=C1c1cccs1 104861790 KUMQFNOUGKBVQS-FLIBITNWSA-N 270.313 3.263 10 50 CGCA CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(N)cc2)C1 12957732 UHZBDRFKBJLUTD-CQSZACIVSA-N 292.379 3.047 10 50 CGCA CC[C@H](Nc1cnn(CC(F)F)c1)c1ccccc1O 157389313 JTWPMOBDHUECJC-LBPRGKRZSA-N 281.306 3.417 10 50 CGCA CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=S 1162994 SJVRZSUVAHNZMG-POHAHGRESA-N 299.804 3.267 10 50 CGCA COc1cccc(-c2nc(CN=[N+]=[N-])c(C)o2)c1OC 67172552 NSTNWQSZNJKNLJ-UHFFFAOYSA-N 274.280 3.478 10 50 CGCA CCN(Cc1ccc(N(C)C)cc1)C[C@H]1CCO[C@@H](C)C1 222196933 HLXLETNLSSFQGV-RDJZCZTQSA-N 290.451 3.390 10 50 CGCA CN(C)c1ccc(OC[C@@H]2C[N@@]2CC2CC2)c2ccccc12 1875384880 JRQXQKZSZPKWCE-YCRPNKLZSA-N 296.414 3.379 10 50 CGCA O=C1c2ccccc2C(=O)c2c(Br)cccc21 3896785 CXTPIHZYOGDSLV-UHFFFAOYSA-N 287.112 3.225 10 50 CGCA in-vitro O=C1c2ccccc2C(=O)c2oc(-c3ccc(F)cc3)nc21 3164840 ULJDFEYQOPCCPM-UHFFFAOYSA-N 293.253 3.256 10 50 CGCA O=C1CSC(=S)N1Cc1ccc(Cl)c(Cl)c1 1217123 QIBBZBPBPUWUEK-UHFFFAOYSA-N 292.212 3.354 10 50 CGCA COc1ccc2c(c1)CN1CN2Cc2cc(OC)ccc21 25500566 QXDRCMIAKQJVLR-UHFFFAOYSA-N 282.343 3.002 10 50 CGCA CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1 140664 QHOMAMNYIIILEC-UHFFFAOYSA-N 289.467 3.151 10 50 CGCA Cc1cccc([C@@H]2CCN(C(=O)c3cccc(O)c3O)C2)c1 225734174 OYTLOTNQWFESIW-CQSZACIVSA-N 297.354 3.036 10 50 CGCA Cc1cc(=O)oc2c(CN3CCC[C@H](C)C3)c(O)ccc12 5041844 KFNFRRQXOZNJBP-NSHDSACASA-N 287.359 3.039 10 50 CGCA biogenic Cc1c(Cc2ccccc2)c(=O)oc2cc(O)c(O)cc12 8764832 KGSBZRWRGBQMJK-UHFFFAOYSA-N 282.295 3.103 10 50 CGCA biogenic C[C@H](N[C@@H]1[C@H]2CCO[C@H]2C12CCC2)c1ccccc1O 241213403 KONUQGQVASVLKN-KSZJFAHPSA-N 273.376 3.000 10 50 CGCA CCOC(=O)Cc1ccc(-n2c(C)cc(C=O)c2C)cc1 8733469 ZIAXRSSFMLTIQH-UHFFFAOYSA-N 285.343 3.012 10 50 CGCA CNC(=S)Nc1cc(C)ccc1C(=O)c1ccccc1 225635113 OSKFKIITROFBTQ-UHFFFAOYSA-N 284.384 3.142 10 50 CGCA COc1ccc(NCc2cccc(OC)c2O)cc1 2544778 ZLGDBHQXKFQABV-UHFFFAOYSA-N 259.305 3.022 10 50 CGCA