smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)c1ccc(NC(=O)C2CCCCC2)cc1 142101 BPLCVUTUIBUISM-UHFFFAOYSA-N 275.348 3.382 0 50 CGAA COc1cc(C=O)cc(Br)c1OC(C)C 151852 FHSPPZIJAYIURQ-UHFFFAOYSA-N 273.126 3.057 0 50 CGAA CC(C)Oc1nccn2c(-c3cccc4c3OCC4)cnc12 2356146766 UPPJPNJCLJNGDW-UHFFFAOYSA-N 295.342 3.118 0 50 CGAA c1ccc2c(c1)C[C@@H]2c1csc(=NC2CCC2)[nH]1 450972466 QUJCXMFEXUHOQB-ZDUSSCGKSA-N 256.374 3.217 0 50 CGAA COc1cc(-n2cccc2)c(Cl)cc1C(=O)NC1CC1 123713168 BLDGNVHDWWPJSN-UHFFFAOYSA-N 290.750 3.032 0 50 CGAA O=C(c1c[nH]c2ccccc12)[C@H]1CC=CC[C@H]1C(=O)O 184602 GKBUBSSAMVENEJ-NWDGAFQWSA-N 269.300 3.018 0 50 CGAA biogenic Cc1cccc(Cn2ccc(NC(=O)c3ccco3)n2)c1 1429800 TZYGPKSGPQQGKP-UHFFFAOYSA-N 281.315 3.085 0 50 CGAA CC(C)C(=O)OCC(C)(C)[C@H](OC(=O)C(C)C)C(C)C 2029780 OMVSWZDEEGIJJI-CYBMUJFWSA-N 286.412 3.436 0 50 CGAA biogenic,in-man O=C1CCCN1N1c2ccccc2CCc2ccccc21 3153960 PTRQRJOARNPEJZ-UHFFFAOYSA-N 278.355 3.461 0 50 CGAA biogenic O=C(Nc1cccc(-c2cn[nH]c2)c1)C(C1CC1)C1CC1 129667419 XHIWRYXSMLHKIN-UHFFFAOYSA-N 281.359 3.451 0 50 CGAA Cc1ccc([C@H](C)CCN(C)Cc2cn(C)nc2C)o1 215984881 ZFNIOWFUTAXNKD-GFCCVEGCSA-N 275.396 3.256 0 50 CGAA Cc1nc(NC(=O)CNc2ccc(F)c(F)c2)sc1C 48513761 TUNQHYLDVJDOOW-UHFFFAOYSA-N 297.330 3.089 0 50 CGAA Cc1cc([C@H]2CCCCN2C(=O)C2CCCC2)no1 223390681 UNRKTCAXDVJANI-CQSZACIVSA-N 262.353 3.227 0 50 CGAA Cc1csc2c(N3Cc4ccccc4[C@@H](O)C3)ncnc12 82097988 GWGVFUYACPIHOY-ZDUSSCGKSA-N 297.383 3.053 0 50 CGAA Cc1ccc2cc(CN3C[C@@H](CO)CC[C@H]3C)ccc2n1 225477989 LZWOLBONRBOICD-ZBFHGGJFSA-N 284.403 3.136 0 50 CGAA COC(=O)c1cc(Cl)cc(-c2ccc(CO)cc2)c1 97757096 AGPDVVMSSIWJRN-UHFFFAOYSA-N 276.719 3.286 0 50 CGAA CN1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccncc1 248001882 AVLMHEMRSUQVEX-DOTOQJQBSA-N 263.344 3.035 0 50 CGAA CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1[C@H]2C 248329881 DTZWKYVREFMAJA-JCQOCUOUSA-N 288.387 3.291 0 50 CGAA COC(=O)c1c(Br)cccc1C(F)F 260519661 XBRNISZBYIPUGK-UHFFFAOYSA-N 265.053 3.173 0 50 CGAA Fc1ccc(-n2ncnc2[C@H]2CC23CCC3)c(F)c1 826574359 NWJULKCQJSBYMC-SNVBAGLBSA-N 261.275 3.203 0 50 CGAA CCC1(Cn2cnc3cccc(F)c3c2=O)CCC1 584894027 YAPXAGNFVKDTRC-UHFFFAOYSA-N 260.312 3.116 0 50 CGAA CCc1ccc2nc(Cl)cc(CC(=O)OC)c2c1 675082078 SDNKQUVNZMNNHY-UHFFFAOYSA-N 263.724 3.166 0 50 CGAA NC(=O)c1ccnc(N[C@H]2CC[C@@H](c3ccc(F)cc3)C2)c1 1875262494 UUUYWTPPPVDHRP-DOMZBBRYSA-N 299.349 3.068 0 50 CGAA Cc1cc(Nc2cc(C3CC3)n(C)n2)nc(C2CCC2)n1 893907284 GIRKGEUWXJKZAG-UHFFFAOYSA-N 283.379 3.407 0 50 CGAA Cc1ccc(-c2nnc(N(C)Cc3ccccc3)n2C)s1 170602583 JARBJKJDASQFLZ-UHFFFAOYSA-N 298.415 3.488 0 50 CGAA CCc1nccn1C[C@H](C)NC1(c2ccc(C)cc2)CC1 1506398729 FQUUHOGHGCGXSC-HNNXBMFYSA-N 283.419 3.421 0 50 CGAA CSc1cccc(CN[C@@H](C)Cn2nc(C)cc2C)c1 1506399284 LNDZRYAOANTFDM-ZDUSSCGKSA-N 289.448 3.400 0 50 CGAA CCc1sc(NCc2nc(C)cc(C)n2)nc1C 1615610076 MMJQRAGPQNLQOR-UHFFFAOYSA-N 262.382 3.033 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)c2ccccc2C)c1 12138316 FAQSTVMUCAFIJW-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA CSc1ccc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc1 611137 UMOXJRIWEJWPBW-GHMZBOCLSA-N 281.446 3.193 0 50 CGAA Cc1cc(C)cc(-n2cnc3ccccc3c2=O)c1 612288 ZXKBTOZDLPXWQB-UHFFFAOYSA-N 250.301 3.003 0 50 CGAA O=C(O)c1ccc(/C=C/c2cc(=O)c3ccccc3[nH]2)cc1 5028237 GMAZIMXJRBOIAG-JXMROGBWSA-N 291.306 3.397 0 50 CGAA COc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 3524097 WWMYDIILUKJYRL-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA Cc1ccc2nc(C(=O)Nc3cccnc3C)ccc2c1 341682038 WBWAUXKAGVPURZ-UHFFFAOYSA-N 277.327 3.499 0 50 CGAA C[C@H]1C[C@H](C(=O)N[C@@H](C)c2cnccn2)CC(C)(C)C1 585130236 KZRLZNZISRSLRC-AVGNSLFASA-N 275.396 3.116 0 50 CGAA Cc1nc([C@@H](C)NC(=O)C2Cc3ccccc3C2)cs1 336406491 YLUVLPKONVQMAA-SNVBAGLBSA-N 286.400 3.044 0 50 CGAA COc1cc(-c2noc(C3CC3)n2)cc(Cl)c1OC 346080606 UOGJUONSYZGIHE-UHFFFAOYSA-N 280.711 3.285 0 50 CGAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1Cl 2585852 JBKHFGREKMCWAU-LLVKDONJSA-N 299.754 3.381 0 50 CGAA in-vitro C[C@H](N[C@H](CO)c1ccsc1)c1ccc(C(F)F)nc1 657975927 IEFYDTNHQLWASG-TVQRCGJNSA-N 298.358 3.465 0 50 CGAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 442275 PRSOSNGXVUPYBV-UHFFFAOYSA-N 272.304 3.126 0 50 CGAA CN1[C@H]2CCC[C@H]1CC(NCc1ccc(Cl)cc1)C2 115089269 GZQGHLXSLLSLIN-HOTGVXAUSA-N 278.827 3.445 0 50 CGAA C=C(c1ccc(Br)cc1)[n+]1ccccc1 337490 PHUXALXTCOPVIW-UHFFFAOYSA-N 261.142 3.256 0 50 CGAA Cc1nsc2ncc(C(=O)OC3CCCC3)cc12 2325690591 KTSXRVHUELQERM-UHFFFAOYSA-N 262.334 3.099 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccccc1Cl 116752 RVGQWMWLYCVLBF-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA CC(C)Cc1ccc2c(n1)sc1c(N)ncnc12 208925 ZUOPPYWQQHNPRD-UHFFFAOYSA-N 258.350 3.020 0 50 CGAA Cc1ccc2cccc(OC(=O)c3ccco3)c2n1 297305 BIBVSNBXQNEQPI-UHFFFAOYSA-N 253.257 3.355 0 50 CGAA CC(C)c1nnc(NC(=O)c2cccc(F)c2)s1 299210 JVPGRAFOMDUMBF-UHFFFAOYSA-N 265.313 3.053 0 50 CGAA CC(C)OC(=O)c1cccc(-c2ccc(C=O)o2)c1 316324 AVRHUFUUKKLAMR-UHFFFAOYSA-N 258.273 3.324 0 50 CGAA COC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1 464698 PQWYVZPXJUVVOO-UHFFFAOYSA-N 285.299 3.108 0 50 CGAA CCN(CC)CCNC(=O)c1ccc(Cl)cc1Cl 1603460 JOTWELCCNPXSSW-UHFFFAOYSA-N 289.206 3.065 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@H]1O 4011404 RUYRAUWKVSWJFK-PILAGYSTSA-N 267.372 3.459 0 50 CGAA C[C@H](Nc1nnc(C(F)F)o1)c1ccc(F)cc1F 278771624 UUMUCJITTHDUSL-YFKPBYRVSA-N 275.205 3.459 0 50 CGAA O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1ccccc1 6535757 AUGGLACBFCDDGJ-UHFFFAOYSA-N 282.274 3.377 0 50 CGAA COc1cc(C(=O)O)ccc1OCc1cccc(F)c1 6697375 SPVHEXMEEOBABP-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA CSc1ncc(C(=O)Nc2ccc(C)cc2C)c(C)n1 6857794 YNUHWZRSOMLETK-UHFFFAOYSA-N 287.388 3.376 0 50 CGAA CCC(=O)Nc1cccc(OC(=O)c2ccc(OC)cc2)c1 8723126 CSSUJALLFLYQTK-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Oc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 8873723 NLJMPLJFQHFXMB-UHFFFAOYSA-N 282.143 3.373 0 50 CGAA C[C@H]1CN(Cc2nc3ccccc3n2C(F)F)[C@@H](C)CO1 225177475 SXTXBLJUZVLSBS-QWRGUYRKSA-N 295.333 3.041 0 50 CGAA C[C@H](c1ccccc1)n1cnnc1Cc1ccc(O)cc1 67935136 PYJCLQBJZZLDCC-CYBMUJFWSA-N 279.343 3.184 0 50 CGAA COC(=O)c1ccc(CN(C)C2CCCCC2)cc1 20302760 UFEUEUMMCYJOBA-UHFFFAOYSA-N 261.365 3.238 0 50 CGAA Cc1ccc(-n2cnnc2CCc2ccccc2O)cc1 67954643 OWDZFWRBZCCMJZ-UHFFFAOYSA-N 279.343 3.067 0 50 CGAA COc1ncc(-c2nccn2C[C@@H](C)c2ccccc2)cn1 67841284 WDJCKEDBWKCDOL-CYBMUJFWSA-N 294.358 3.152 0 50 CGAA Fc1ccc(F)c(CNc2ccc3[nH]ncc3c2)c1 23280764 OPNQQERTHBYURQ-UHFFFAOYSA-N 259.259 3.453 0 50 CGAA O=C1Nc2ccc(F)cc2/C1=C/c1cccc(O)c1 178902994 VDKXSTXYWXQWKZ-QPEQYQDCSA-N 255.248 3.024 0 50 CGAA Cc1ccc(C(=O)Nc2cc3ccc(O)cc3oc2=O)cc1 1396531 DAPAEDYZTPQITG-UHFFFAOYSA-N 295.294 3.059 0 50 CGAA CC[C@@H]1CN2CCC[C@H]2CN1Cc1cc2ccccc2o1 252511838 LCRFMPKPQCFJDC-CVEARBPZSA-N 284.403 3.491 0 50 CGAA CCCC[C@@H]1CCCN1Cc1cccc(OCCO)c1 215353989 OAZPVMGMMPHZGH-MRXNPFEDSA-N 277.408 3.212 0 50 CGAA Cc1cc(CNc2cc(C(C)C)nc3ccnn23)cnc1C 72140449 DIYSTAWCSNPUFF-UHFFFAOYSA-N 295.390 3.477 0 50 CGAA COC(=O)c1c[nH]c2cc(Cl)c(Br)cc12 216005171 PLMOQYXKIYBPBH-UHFFFAOYSA-N 288.528 3.370 0 50 CGAA CCCn1nccc1C(=O)N(C)[C@H](C)c1cccs1 71388536 OMVMNMMVGKLPHA-LLVKDONJSA-N 277.393 3.188 0 50 CGAA CN[C@@H](C)C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1 77458039 ATBBCKCQLUGRMG-AWEZNQCLSA-N 298.386 3.045 0 50 CGAA O=C(CSc1ccc(Cl)cc1)NC[C@H]1CCCCO1 49120853 BWIXWBYJEBDGCJ-GFCCVEGCSA-N 299.823 3.117 0 50 CGAA CCc1ccc(C(=O)N[C@@H](CC(C)C)c2cccnc2)[nH]1 426382630 ILQBICAHHAGQSW-INIZCTEOSA-N 285.391 3.489 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1ccc(C(C)=O)cn1)C2 95370653 ZXFMSXRZOQZTHS-CYBMUJFWSA-N 297.354 3.087 0 50 CGAA Cc1ccc2nc(C(=O)N[C@H](C)Cc3ccsc3)cn2c1 91289374 LZOVUVCGBBWUPN-GFCCVEGCSA-N 299.399 3.065 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)Nc1ccnn1CCC 96152694 HPGOKFPPZRYZOB-ZDUSSCGKSA-N 276.384 3.256 0 50 CGAA CS[C@H](C)c1nc(C)nn1-c1ccccc1F 96152192 KMKLWQSJESGRCT-MRVPVSSYSA-N 251.330 3.139 0 50 CGAA Cc1nc(C)c(C)c(NCCCC[C@@H]2CCCO2)n1 91433868 WPZARXKSAPOWFD-CQSZACIVSA-N 263.385 3.163 0 50 CGAA Cc1[nH]nc(C(=O)N[C@@H]2CCCCC23CCCC3)c1C 291438395 HLIXESHPXQQVNE-CYBMUJFWSA-N 275.396 3.259 0 50 CGAA C[C@@H]1CCC[C@H](N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)C1 245227387 FISNVLPKOBATJL-SPOLIRPYSA-N 288.479 3.395 0 50 CGAA CCNC(=O)CCN1CCCCC[C@H]1c1cccc(F)c1 252509459 YOFBNEHHDHRDMU-INIZCTEOSA-N 292.398 3.269 0 50 CGAA O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(F)c1 463603 PTZLJZZVJXPXIX-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA CCc1cc(Cl)ccc1NC(=O)N1CC[C@@H](N(C)C)C1 299755100 BOUWFDVGOZCJDK-CYBMUJFWSA-N 295.814 3.070 0 50 CGAA Nc1ncccc1CN1CCC2(CCc3ccccc32)CC1 670434580 JLMMHPSEJACKLB-UHFFFAOYSA-N 293.414 3.144 0 50 CGAA OC[C@@H]1CCC[C@@H]1N[C@H]1CCSc2ccc(F)cc21 685939661 BASBTHJSDCVHTO-BPNCWPANSA-N 281.396 3.113 0 50 CGAA CCOC(=O)CN(Cc1ccccc1)Cc1ccccc1 57406714 AFMDCFOWHWNQBP-UHFFFAOYSA-N 283.371 3.252 0 50 CGAA in-vitro C[C@H]1C[C@@H](CCNC(=O)Cc2ccccc2Cl)CCO1 273476677 FULXSKHDLJFPIW-STQMWFEESA-N 295.810 3.204 0 50 CGAA COc1cccc2c1CC[C@H](N[C@@H](C)c1ccccn1)C2 192437643 OXEBCWBMUFCTCG-ZFWWWQNUSA-N 282.387 3.298 0 50 CGAA Clc1ccc(CN2CC[C@@H](N3CCCCC3)C2)cc1 215170965 YDAJEPUNEFELOT-MRXNPFEDSA-N 278.827 3.400 0 50 CGAA Cc1c(NCc2ccc(F)cc2)cccc1C(=O)O 16578229 DQCXFBJFAXQIQA-UHFFFAOYSA-N 259.280 3.444 0 50 CGAA C[C@@H]1CC(=O)c2cnc(Nc3ccc(F)cc3)nc2C1 17251994 RNPRKYWGEVJQMP-VIFPVBQESA-N 271.295 3.124 0 50 CGAA O=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1 19372067 KPXKZXWDRQMAJJ-UHFFFAOYSA-N 295.386 3.036 0 50 CGAA Fc1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1 19842473 PMGAFJUNPMEQOI-INIZCTEOSA-N 288.410 3.300 0 50 CGAA COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 1056228 NFMKREPJGLMOTR-UHFFFAOYSA-N 266.297 3.436 0 50 CGAA O=Cc1ccc(OC(=O)c2ccco2)c(Br)c1 1053161 DWMRKNXIBKNZCE-UHFFFAOYSA-N 295.088 3.074 0 50 CGAA COc1ccc(Cc2nc(-c3ccc(OC)cc3)no2)cc1 376106 HOBKQMWUFGESCT-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA CCc1c(C)sc(NC(C)=O)c1C(=O)OC(C)C 433748 OQMNCTCKRIGFAL-UHFFFAOYSA-N 269.366 3.143 0 50 CGAA COc1cccc(-c2cc(=O)c3ccccc3o2)c1N 1420826 QFWCYNPOPKQOKV-UHFFFAOYSA-N 267.284 3.051 0 50 CGAA in-vivo COc1ccc(OC)c(NC(=O)Nc2cccc(C)n2)c1 6699695 ZUPFSWLPFDPBKX-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA O=C(NCCOc1ccc(Cl)cc1)c1ccccc1 7269988 SVYDQAKZTKWFIM-UHFFFAOYSA-N 275.735 3.149 0 50 CGAA COc1ccc(CNC2CCC(C)CC2)c(OC)c1 19917775 MUGQTCUIXWMZJP-UHFFFAOYSA-N 263.381 3.372 0 50 CGAA Cc1cc(O)cc(C)c1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875247719 PFMHMAHIVGAFQO-HNNXBMFYSA-N 281.355 3.280 0 50 CGAA O=C(O)c1ccc(S[C@@H](C(=O)O)c2ccccc2)cc1 5059706 PCHJCHLLUPNAPW-CYBMUJFWSA-N 288.324 3.303 0 50 CGAA CC[C@H](c1ccncc1)N(C)Cc1nc(-c2ccoc2)no1 130150040 QGFZLBOAHUEARV-CQSZACIVSA-N 298.346 3.308 0 50 CGAA Cc1cccc([C@H]2CCCN2C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)n1 363761631 DMJJBKSBAQSVGT-XJNFMUPTSA-N 299.418 3.425 0 50 CGAA C[C@H]1CN(Cc2cc(-c3ccccc3)on2)Cc2c[nH]nc21 931454359 CTFHKZVNOOWLNK-LBPRGKRZSA-N 294.358 3.184 0 50 CGAA C=CC(=O)N1CC[C@H](c2ccc(C(F)(F)F)cc2)C1 863971455 UFVHEFNRKJQTJX-NSHDSACASA-N 269.266 3.207 0 50 CGAA C[C@@H](O)c1cn(Cc2c(Cl)cccc2Cl)cn1 1875274926 AIOAGZRWBBTFBS-MRVPVSSYSA-N 271.147 3.292 0 50 CGAA CC[C@@H](CCN)C(=O)N[C@H](C)c1cccc2ccccc12 1875281403 SXBMFYPTSBALCA-KGLIPLIRSA-N 284.403 3.392 0 50 CGAA C[C@@H](Nc1cn(C)nc1C1CCCCC1)c1cnc[nH]1 1875284715 IWAMQGNUCZADMY-LLVKDONJSA-N 273.384 3.364 0 50 CGAA CN(C)C/C=C/C(=O)NC1(c2cccs2)CCCCC1 1875375682 JVZIAUFURUMXLF-RMKNXTFCSA-N 292.448 3.142 0 50 CGAA c1cncc(Oc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)c1 1875385318 QVMJKTICMKGWKN-QRWLVFNGSA-N 296.370 3.347 0 50 CGAA O=C(/C=C/CN1CCCC1)N1CCC[C@H]1c1cccs1 1875337814 GMWOGCYFKSSGHH-PXYYCUNGSA-N 290.432 3.064 0 50 CGAA Cc1ccc(CN2CCCN(c3ccccc3)CC2)o1 72126693 YMXWISBEGDGCGE-UHFFFAOYSA-N 270.376 3.300 0 50 CGAA CN(Cc1ccno1)[C@H]1CCCC[C@H]1C(F)(F)F 291698110 HVLPLGAMWOIGEZ-MNOVXSKESA-N 262.275 3.228 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 35564 ZYUKNYNDAFLLFC-UHFFFAOYSA-N 285.299 3.066 0 50 CGAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(F)cc2)c1 102460 ASNIVCLBBSXZDX-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA O=C(O)c1c2c(nc3ccc(F)cc13)CCCCC2 111588 HBSUFSHHGHJZSE-UHFFFAOYSA-N 259.280 3.341 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1 242153 MHQNIPIVCYXUCT-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA CC(C)Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1 269954 QYAVTZYOKWKLJT-UHFFFAOYSA-N 290.388 3.081 0 50 CGAA Cc1c(Br)ccc(OCCCC(=O)O)c1C 1787404 XLVSMJLASTXXEV-UHFFFAOYSA-N 287.153 3.310 0 50 CGAA O=C(O)c1ccccc1COc1ccc(F)cc1F 2536941 MLWDEZWAXRNDPR-UHFFFAOYSA-N 264.227 3.242 0 50 CGAA COc1ccc(C)cc1NC(=O)N[C@H](C)c1ccncc1 6698354 UULAWVHGTBBDQX-GFCCVEGCSA-N 285.347 3.281 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21 100503364 WUFKHTCJORATCP-OMNBBPDLSA-N 293.366 3.253 0 50 CGAA CC[C@H](C)N(Cc1ccc(C)cc1)Cc1ncnn1CC 55211143 RDGMQCCRTVDIHR-HNNXBMFYSA-N 286.423 3.407 0 50 CGAA CSCCCN(Cc1ccsc1)C[C@@H]1CCCO1 55225138 FQCGSQQYHXKDSP-AWEZNQCLSA-N 285.478 3.482 0 50 CGAA CS[C@@H](C)CCN1CCCN(c2ccnc(C)c2)CC1 106975660 ABNHGDZPHWRDBP-HNNXBMFYSA-N 293.480 3.044 0 50 CGAA CC(=O)CCCC(=O)N(Cc1ccsc1)CC(C)C 55386688 APNOHLHNQJKVQP-UHFFFAOYSA-N 281.421 3.492 0 50 CGAA CC1(C)[C@H]2CC[C@@H](C2)[C@]1(O)CCCN1CCCC1 104120030 WLBDRSQMWHEITN-OFQRWUPVSA-N 251.414 3.050 0 50 CGAA CC[C@@H]1CCCN(C(=O)c2ccc(-c3ncon3)cc2)CC1 117157739 ZXSNLHVAMRVTKY-CYBMUJFWSA-N 299.374 3.389 0 50 CGAA O=C(OCc1ccccc1)c1ccc(Br)cn1 116591352 PUNVLSDTJFUYNG-UHFFFAOYSA-N 292.132 3.201 0 50 CGAA COc1cc(Cl)cc(C)c1I 32914712 FPXSKBJDHUMUPO-UHFFFAOYSA-N 282.508 3.262 0 50 CGAA c1ccc2[nH]c([C@@H]3CCCN(Cc4ccncc4)C3)nc2c1 77385420 RFBPYWARBPCLBY-OAHLLOKOSA-N 292.386 3.338 0 50 CGAA CC(C)Oc1cc(F)ccc1NC(=S)N1CCCC1 70461091 DWJKOLKAPWWYIU-UHFFFAOYSA-N 282.384 3.406 0 50 CGAA Cc1nn(C)c(C)c1CN1CCC[C@@H](Nc2ccccc2)C1 154888066 SFLMJOHTRIIIBP-QGZVFWFLSA-N 298.434 3.113 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](NCc2ccco2)CC1 133512989 QACKVNBOTHNPBW-ZDUSSCGKSA-N 294.395 3.159 0 50 CGAA CCC(=O)NCCSCc1ccc(Cl)cc1 41303184 OURUDOHKMOHPBO-UHFFFAOYSA-N 257.786 3.099 0 50 CGAA CN(CCc1cccnc1)Cc1cc(F)c(F)c(F)c1 180513252 XNVRMSBPISISPE-UHFFFAOYSA-N 280.293 3.173 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)NCCc1cccnc1 91439939 LLEFARZQECXGMO-UHFFFAOYSA-N 298.430 3.347 0 50 CGAA Cc1c(CN(C)C[C@H]2CCCOC2)[nH]c2ccccc12 244873368 WOYCMBREAQZECB-CQSZACIVSA-N 272.392 3.335 0 50 CGAA CSCc1noc(CN2CCC[C@H]2c2ccccc2)n1 252480498 CBAZYPJNRGYEBG-ZDUSSCGKSA-N 289.404 3.270 0 50 CGAA Cc1ccc(Cn2c[n+](Cc3cccc(Cl)c3)cn2)cc1 252509909 YYALXIHEFIGTGI-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA Fc1ccc(-c2cc(CN[C@@H]3CCCSC3)on2)cc1 534661400 KSLUUMNBJTVTQA-CYBMUJFWSA-N 292.379 3.466 0 50 CGAA Fc1ccc([C@@H]2CCN(CCn3cc(Cl)cn3)C2)cc1 459337441 DTSPIUSBVRTVTJ-CYBMUJFWSA-N 293.773 3.165 0 50 CGAA CCCN(Cc1ccsc1)Cc1nnc(C)s1 299783361 YLSCXRMEJKTVRQ-UHFFFAOYSA-N 267.423 3.320 0 50 CGAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(C(F)(F)F)cc1 822468667 JOYCNFBWUJBJSY-SWLSCSKDSA-N 298.352 3.374 0 50 CGAA CC[C@H](C(=O)NCCc1cccc2ccccc12)N(C)CC 822555133 XDBIQYUDDUJIMA-GOSISDBHSA-N 298.430 3.229 0 50 CGAA Fc1ccc2c(c1)[C@H](N=c1nc(-c3ccccc3)[nH]o1)CC2 592463191 UEPDYRUPXVPZQQ-OAHLLOKOSA-N 295.317 3.397 0 50 CGAA Cc1nn(C(C)C)cc1CNc1ccnc(C2(C)CC2)n1 952878012 XNSIBQBNVZSXPV-UHFFFAOYSA-N 285.395 3.226 0 50 CGAA O=C(NC1CC(C2CCC2)C1)c1cc2ccccc2c(O)n1 1875278696 WMSBSJGAKDAVSO-UHFFFAOYSA-N 296.370 3.249 0 50 CGAA Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1 1875333061 YHOUWFRMRGACDB-UHFFFAOYSA-N 265.316 3.053 0 50 CGAA CSc1ccc2[nH]c(-c3ccnn3C3CC3)nc2c1 1875325456 YDABPXQLUFPSIV-UHFFFAOYSA-N 270.361 3.483 0 50 CGAA c1ccc2c(c1)CC[C@@H](Nc1ccc3c(c1)OCO3)C2 16667017 BFKFQRPWENKFLY-CQSZACIVSA-N 267.328 3.385 0 50 CGAA COc1ccc(OC(F)(F)F)c(Br)c1 81991200 MWWJZKUPSAEIOT-UHFFFAOYSA-N 271.032 3.356 0 50 CGAA in-vitro CC[C@H]1CCN(C(=O)CNc2c(C)cccc2C)[C@H]1C 170599597 QMRHBPSPCLEEHU-GJZGRUSLSA-N 274.408 3.362 0 50 CGAA COc1ccc(OC/C=C/CN2CCC[C@@H](C)C2)cc1 170602322 OYQRBEHEPPHSCO-NHZBNJEXSA-N 275.392 3.362 0 50 CGAA Cc1cc[nH]c1C(=O)N[C@H]1C[C@H](c2ccccc2F)C1 280557338 ACYNCYFOHPQXMZ-HAQNSBGRSA-N 272.323 3.138 0 50 CGAA CCOc1ccc([C@H]2CCCN2C(=O)c2cn[nH]c2C)cc1 171793164 LKCMDEPZJXMPNA-MRXNPFEDSA-N 299.374 3.094 0 50 CGAA C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C)c1ccccc1 171712499 MLSLFVSIFOSEPQ-AHIWAGSCSA-N 297.354 3.092 0 50 CGAA CC[C@@H](C(=O)O)N1CCC[C@@H]1c1nc2ccccc2s1 191425254 LFDPUKKYTJAKJD-NWDGAFQWSA-N 290.388 3.296 0 50 CGAA Cc1ccc(CCNc2cc(N3CCCCC3)ncn2)o1 599497526 PQUXFOLHKMRAAU-UHFFFAOYSA-N 286.379 3.023 0 50 CGAA O=C(Nc1cncc(Cl)c1)C1Cc2ccccc2C1 1616465119 AZHDJSYCKZVIRS-UHFFFAOYSA-N 272.735 3.089 0 50 CGAA CCCC[C@H](CC)C(=O)N1CCN(Cc2ccco2)CC1 16605198 MUJWYXAALFISIX-HNNXBMFYSA-N 292.423 3.140 0 50 CGAA COC(=O)c1cccc(-c2ccccc2C(C)=O)c1 16945812 KDLFBZUUTZPUPN-UHFFFAOYSA-N 254.285 3.343 0 50 CGAA CC(=O)C(C(C)=O)[C@@H]1c2ccccc2O[C@H]2C=CC=C[C@H]21 19865291 BMNNNJYFYPNQKW-XUWXXGDYSA-N 282.339 3.068 0 50 CGAA COc1ccc(/C=C/C(=O)Oc2ccc(F)cc2)cc1 302445 SARRQACOKACCHB-NYYWCZLTSA-N 272.275 3.453 0 50 CGAA CCOc1ccc(C(=O)NC(CC)CC)cc1OCC 456162 LRSGALYTDZGCMD-UHFFFAOYSA-N 279.380 3.402 0 50 CGAA CCCCc1nc2ccccc2c(=O)n1-c1cccc(O)c1 2295792 LNAVBMUYDPGILK-UHFFFAOYSA-N 294.354 3.434 0 50 CGAA CC[C@H](C)c1ccc(OCC(=O)NCc2ccco2)cc1 2858461 NWRJOAWDRGBEJJ-ZDUSSCGKSA-N 287.359 3.488 0 50 CGAA O=C(NCCSCc1ccccc1)c1ccc(F)cc1 2985474 QAZGOWBHQPVGQC-UHFFFAOYSA-N 289.375 3.489 0 50 CGAA CCn1c(CSCc2ccccc2)n[nH]c1=S 6574365 RZEKUZLHJKZOPY-UHFFFAOYSA-N 265.407 3.394 0 50 CGAA O=C(OCc1cncs1)c1ccccc1Cl 1403722 XHKAQVHKZGNIAC-UHFFFAOYSA-N 253.710 3.154 0 50 CGAA O=C(Nc1cncc(Cl)c1)NC12CCC(CC1)C2 932116509 KJWZSQBXDVHFAF-UHFFFAOYSA-N 265.744 3.189 0 50 CGAA Clc1ccc([C@@H]2C[C@H]2NC2=NCCCCN2)cc1Cl 849217052 WUMOKFIAVJKCHT-GXFFZTMASA-N 298.217 3.178 0 50 CGAA CC(C)(C)c1nc(CNc2cnc(Cl)cn2)cs1 952992274 CYFCAFWPLCNFFD-UHFFFAOYSA-N 282.800 3.496 0 50 CGAA O=C(Nc1ccccc1)[C@@]1(c2ccccc2)CC[C@H](O)C1 759385 TUYSWIGQQQNELK-WMZOPIPTSA-N 281.355 3.108 0 50 CGAA Cc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21 92145 QCIZVEVRDJBWFW-UHFFFAOYSA-N 298.367 3.010 0 50 CGAA Cc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12 202193 NKROFKYGDHXVOC-UHFFFAOYSA-N 299.399 3.424 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)c1ccccc1F 256009 VIOGZNQUWJHCSP-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA Cc1ccccc1-c1nnn(Cc2ccc(Cl)cc2)n1 268858 CRGZVSWLAZQFBC-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA COC(=O)c1ccc(CNc2cccc(F)c2)cc1 276938 IPWZVYVRXIXUTF-UHFFFAOYSA-N 259.280 3.224 0 50 CGAA C[C@H](NC(=O)c1ccccc1F)c1nc2ccccc2[nH]1 307994 PAAKKBWXBDTPRW-JTQLQIEISA-N 283.306 3.193 0 50 CGAA Cc1cc(C)[n+]2c(n1)sc1cc(Br)ccc12 391778 LLKRHGBBQCFNIQ-UHFFFAOYSA-N 294.197 3.414 0 50 CGAA CCCCCO[C@@H](NC(=O)OC)C(Cl)(Cl)Cl 2141145 JVPRUMSWFLPTAV-SSDOTTSWSA-N 292.590 3.246 0 50 CGAA O=C(Nc1nc2c(s1)CCCC2)C(Cl)(Cl)Cl 4598705 ZGPBOAUQSNJWQK-UHFFFAOYSA-N 299.610 3.331 0 50 CGAA COc1cc(CNC2CCCC2)cc(Cl)c1OC 4657525 KKQORMGXRPRMGV-UHFFFAOYSA-N 269.772 3.389 0 50 CGAA Cn1c(-c2ccccc2)c(-c2ccccc2)n(C)c1=O 8660875 IVGYPBXLHQYQSO-UHFFFAOYSA-N 264.328 3.058 0 50 CGAA CCN(C(=O)[C@@H]1CCOc2ccccc21)c1ccncc1 117665756 CJAVOYGAOZHPOB-OAHLLOKOSA-N 282.343 3.001 0 50 CGAA COC1=C(C)[C@H]2C[C@](O)(C3=CCCCO3)[C@H]1CC2(C)C 104302226 PYYDGVCNDDFUNR-IIYDPXPESA-N 278.392 3.398 0 50 CGAA c1ccc(CC[C@@H]2CN(Cc3ccoc3)CCO2)cc1 65418763 WTGKUAOHQDCUQU-QGZVFWFLSA-N 271.360 3.113 0 50 CGAA CCOCCCNc1nc(C(F)(F)F)nc2ccccc12 60846399 FFTVTYHYIXHMDH-UHFFFAOYSA-N 299.296 3.487 0 50 CGAA CC[C@H](N[C@H]1CCCc2ccc(O)cc21)[C@@H]1CCCO1 252495260 OORMZNORCHDQOP-ULQDDVLXSA-N 275.392 3.317 0 50 CGAA CC[C@@H]1[C@H](C)[C@H](C(=O)O)CC[C@]1(O)c1ccc(OC)cc1 71772595 QOTFXNXXDUHPMM-CYHLAULCSA-N 292.375 3.040 0 50 CGAA CC[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2)[nH]n1 340561195 JTEXBFQTRBDKAY-CYBMUJFWSA-N 269.348 3.091 0 50 CGAA c1ccc(Oc2cccc(CN3C[C@@H]4CNC[C@@H]4C3)c2)cc1 262418266 DTUBLDYQGPKEMH-CALCHBBNSA-N 294.398 3.130 0 50 CGAA CC[C@H](NC(=O)c1ccccc1C)c1ccncc1 158163315 FJSXNAWIKKHMQA-HNNXBMFYSA-N 254.333 3.271 0 50 CGAA CCc1nc(C)cc(N2CCC[C@@H](c3nccs3)C2)n1 225818831 RQISGEPKCAJJAU-GFCCVEGCSA-N 288.420 3.188 0 50 CGAA COc1cc(Cl)c(C2(C)CC2)cc1NC(C)=O 222048935 HYOIAAHYJORNHX-UHFFFAOYSA-N 253.729 3.359 0 50 CGAA c1ccc2sc(N3CCC[C@@]4(CCOC4)C3)nc2c1 95363657 NRROUUNDDHAYJW-OAHLLOKOSA-N 274.389 3.303 0 50 CGAA CCOC[C@@H]1CCCN1C(=O)c1cc(C)nc2ccccc12 96141058 LARQRHYKMLCZQH-AWEZNQCLSA-N 298.386 3.184 0 50 CGAA Cc1cc(F)ccc1COc1ccc(S(C)(=O)=O)cc1 181901406 CYZMLRDJZUHWES-UHFFFAOYSA-N 294.347 3.117 0 50 CGAA O=C(O)C12CCC(C(=O)Nc3ccccc3)(CC1)CC2 585134551 YVSHYXCPKWRCTI-UHFFFAOYSA-N 273.332 3.050 0 50 CGAA CCc1nccn1C[C@@H](C)NC1(c2ccccc2C)CC1 584889717 FUXRPDQOWHUJEV-OAHLLOKOSA-N 283.419 3.421 0 50 CGAA CCCc1nsc(NCc2ccc(-c3cnc[nH]3)cc2)n1 871073638 HBIGRTNETJRMDC-UHFFFAOYSA-N 299.403 3.493 0 50 CGAA OC[C@H]1[C@H]2CCC[C@H]2[C@@H]1N[C@@H]1CC[C@H]1Cc1ccccc1 1875396315 BOIVGELFXKJACL-UESMBRTFSA-N 285.431 3.004 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCO[C@H]2C(C)C)c(C)n1 886047319 XPJOXYOZKFNSRL-HIFRSBDPSA-N 276.380 3.088 0 50 CGAA C=CC(=O)N1CCC[C@@H]1Cc1c(F)cccc1Cl 888102414 WXGNRTPPLFKMSG-SNVBAGLBSA-N 267.731 3.199 0 50 CGAA CC[C@@H]1CCN(C(=O)CNc2c(C)cccc2C)[C@@H]1C 170599594 QMRHBPSPCLEEHU-HUUCEWRRSA-N 274.408 3.362 0 50 CGAA CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)NC1CCCCC1 170631324 PRQXKBIOKODOBV-UKRRQHHQSA-N 296.455 3.460 0 50 CGAA C[C@H]1CCC[C@@H](CC(=O)NCC2(O)CCCCCC2)C1 170633127 HKARKNGAQDZRRP-LSDHHAIUSA-N 281.440 3.404 0 50 CGAA CCc1oc2ccccc2c1CN(C)[C@H](CC)C(=O)O 191400393 FAHDVELPTVGPRE-CYBMUJFWSA-N 275.348 3.290 0 50 CGAA CCc1nccn1C[C@H](C)NCCc1sccc1C 1506404891 SCIQVYCDFPKWQW-ZDUSSCGKSA-N 277.437 3.036 0 50 CGAA Cc1cc(NC(=O)c2ccoc2COc2ccccc2)no1 5033044 ROHMPWONWMFFPW-UHFFFAOYSA-N 298.298 3.407 0 50 CGAA C[C@H](Sc1ccc2ccccc2n1)C(=O)N1CCCC1 11907388 TZNNGLCXYBCPID-LBPRGKRZSA-N 286.400 3.338 0 50 CGAA OC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 13144166 NPTPSTMWVJJQKD-UHFFFAOYSA-N 297.398 3.222 0 50 CGAA CC[C@@H]1C(=O)C[C@H](c2ccco2)N[C@@H]1c1ccco1 19731431 RGNPXEMHSDVXIB-HFAKWTLXSA-N 259.305 3.244 0 50 CGAA CCOc1ccccc1CNC(=O)Cc1cccs1 5134871 LHFQRFKGUNIRKC-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA Cc1cc(C)cc(C(=O)N[C@H](C)c2ccncc2)c1 6125218 XULKNESFLGBNHC-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA Cc1cc(C)n(C[C@H](C)n2ccnc2-c2cnsc2)n1 1857686597 CXIIMALRKQNCLN-LBPRGKRZSA-N 287.392 3.081 0 50 CGAA COc1ccc(C=O)cc1OCc1ccccc1C 269220 VJRMCHWDXBTGQA-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro CN1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1 388640 XIJAGFLYYNXCAB-KRWDZBQOSA-N 267.372 3.017 0 50 CGAA in-vitro Cc1ccc(CCCCC(=O)N2CC[C@@H](N)C[C@@H]2C)cc1 237585978 DDAIMYNJNFXIFV-DOTOQJQBSA-N 288.435 3.046 0 50 CGAA C[C@@H]1CN(C(=O)NCCC[C@H]2CCCCO2)CC[C@H]1C 248738753 PYLAOXYJNMIAGY-RBSFLKMASA-N 282.428 3.023 0 50 CGAA CCN(CC)Cc1nc(-c2cccc(Cl)c2)no1 11771989 ZQZLHOOLKHPYBL-UHFFFAOYSA-N 265.744 3.232 0 50 CGAA CC1(C)CC(=O)c2c(-c3ccc(F)cc3)n[nH]c2C1 90936 VQHYPJFZHIZXHL-UHFFFAOYSA-N 258.296 3.371 0 50 CGAA S=C(Nc1cccnc1)N[C@H]1CCCc2ccccc21 111901 IQAOPGRTXZCXIT-HNNXBMFYSA-N 283.400 3.446 0 50 CGAA CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 30659 VXSKWDQFWQTRKZ-CYBMUJFWSA-N 283.327 3.295 0 50 CGAA Cc1ccc2nc(-c3ccc(F)cc3)oc(=O)c2c1 138867 LWJJVLMBFHRLDF-UHFFFAOYSA-N 255.248 3.303 0 50 CGAA O=C(CCCc1ccccc1)NCCc1ccccc1 363282 VSBHSHACXLQYJY-UHFFFAOYSA-N 267.372 3.368 0 50 CGAA Nc1nc(SCc2ccc(Cl)cc2)ns1 381825 GEFZGDQTGXINOI-UHFFFAOYSA-N 257.771 3.066 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1 399818 GVNNQVKHGHSDLN-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA Cc1cccc(OCCCC(=O)NCc2ccccc2)c1 1773744 CJWLPTSJPBNYQK-UHFFFAOYSA-N 283.371 3.470 0 50 CGAA COc1cc(C)ccc1OCC(=O)Nc1ccccc1C 3510611 SPRDMFQJAYBCNI-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA CCOc1cc(CNC(CC)CC)ccc1OC 4700658 JOGMLUQRNFKIHV-UHFFFAOYSA-N 251.370 3.372 0 50 CGAA Sc1nnc(-c2ccccc2)n1Cc1ccccc1 4886961 NXUULZDTTMJDAI-UHFFFAOYSA-N 267.357 3.282 0 50 CGAA O[C@]12CCCC[C@H]1[C@H](c1ccccc1Cl)NCC2 4951406 XONMKCZCHUOWRT-QEJZJMRPSA-N 265.784 3.296 0 50 CGAA COc1ccc(C[C@@H](C)NCc2ccc3c(c2)OCO3)cc1 4989512 WXRZFFNOPWJODR-CYBMUJFWSA-N 299.370 3.145 0 50 CGAA Cc1ccc(NC(=O)[C@H]2COc3ccccc3C2)c(C)c1 8112693 PMDRFMMRAWTOAQ-OAHLLOKOSA-N 281.355 3.493 0 50 CGAA CCOc1ccc2ccccc2c1CNCC1CCNCC1 10434697 SHASHMDVENOVJT-UHFFFAOYSA-N 298.430 3.328 0 50 CGAA Cc1ccc(OC[C@@H]2CCCN(Cc3[nH]cnc3C)C2)cc1 55384993 DIMXVHYHBGIYSS-MRXNPFEDSA-N 299.418 3.318 0 50 CGAA C[C@H](CNC(=O)c1cccs1)N(C)c1ccccc1 67855155 FUEVRLJRHVNEMS-GFCCVEGCSA-N 274.389 3.003 0 50 CGAA Cc1nc[nH]c1CN(C)Cc1cc(-c2ccccc2)no1 65382744 JGCXDEQENKPRAM-UHFFFAOYSA-N 282.347 3.005 0 50 CGAA C[C@H](c1cccnc1)N(C)Cc1cccc(-n2cccn2)c1 65426609 JTVRTOVYXHMNBA-OAHLLOKOSA-N 292.386 3.460 0 50 CGAA Cc1cc(OCCCN2CCOCC2)cc(C(C)C)c1 20118366 UBKJBQAOMGYYAW-UHFFFAOYSA-N 277.408 3.220 0 50 CGAA Cc1ccc(C(=O)O)c(NC(=O)c2ccccc2F)c1 4104972 BZQRZEUPXJJCHI-UHFFFAOYSA-N 273.263 3.085 0 50 CGAA FC(F)(F)c1nsc(N2CCC[C@H]3CCC[C@H]32)n1 252552825 VAQBDOVPAMHWKB-HTQZYQBOSA-N 277.315 3.326 0 50 CGAA Cc1ccc(CC[C@@H](C)NC(=O)C[C@@H]2C=CCC2)o1 358944686 XZKDNPYGQYWMDW-TZMCWYRMSA-N 261.365 3.382 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)NCc1ccccc1 71754976 SWPLPKPEEIMNOS-UHFFFAOYSA-N 277.726 3.338 0 50 CGAA Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc(CN)cc1 237676853 OJIZJIKJJNMNJF-GOSISDBHSA-N 294.398 3.431 0 50 CGAA COc1cccc(C2CCN(C[C@H](O)C(C)C)CC2)c1F 366587382 VIYYMHKDNPZTSN-HNNXBMFYSA-N 295.398 3.031 0 50 CGAA CC1(C)C[C@H](CN(Cc2ccccn2)C2CC2)CCO1 216241155 FAGHJQPDSNDAEX-CQSZACIVSA-N 274.408 3.251 0 50 CGAA CC(C)c1csc(CNC2CCC3(CC2)OCCO3)n1 156396478 WFQPJZHRVQVXQG-UHFFFAOYSA-N 296.436 3.042 0 50 CGAA CCOCc1ccccc1CNc1cc(C)c(C)nn1 170624574 RCQQAEDXEWFWSE-UHFFFAOYSA-N 271.364 3.242 0 50 CGAA C[C@@]1(C(=O)N2CCC3(CCc4ccccc43)CC2)CCCO1 426580967 KYEAJMROIDBWON-SFHVURJKSA-N 299.414 3.062 0 50 CGAA CCc1ccc2occ(C(=O)N3CC(CF)C3)c2c1 335218301 PVEMSRGVQLBVPS-UHFFFAOYSA-N 261.296 3.037 0 50 CGAA CCn1nc(C2CCCC2)nc1[C@@H](O)Cc1ccccc1 96131444 COAUDDBBQPZVTD-HNNXBMFYSA-N 285.391 3.232 0 50 CGAA CC(=O)O[C@@H]1C[C@@H]2[C@@H](C)CC(=O)[C@H](C(C)C)[C@@H]2C=C1C 238761793 BJLBGEPDNAWIIP-MGNHCAFKSA-N 278.392 3.382 0 50 CGAA biogenic COc1ccc(Oc2ccccc2CC(=O)O)cc1 257687082 KPHXYAUTKVVSSC-UHFFFAOYSA-N 258.273 3.115 0 50 CGAA CCc1ccc([C@@H]2CCN(C(=O)Cc3cc(C)on3)C2)cc1 294459526 HWDNWPBFUGQGKH-MRXNPFEDSA-N 298.386 3.104 0 50 CGAA O=C(Nc1ccc(Cl)cc1)[C@@H](O)c1ccccc1 207777 YSUSYMXWAYSREL-ZDUSSCGKSA-N 261.708 3.012 0 50 CGAA C[C@@H](CN1CCCCC1)c1nc(-c2cccc(F)c2)n[nH]1 826621352 LDGNIQDETWRSQE-LBPRGKRZSA-N 288.370 3.200 0 50 CGAA O=C(O)[C@H]1CCCN1Cc1csc(C2CCCCC2)n1 238101755 RAEGYRHLGGSZLL-CYBMUJFWSA-N 294.420 3.240 0 50 CGAA Cc1cncc(CN2CC[C@H](Oc3ccccc3)C2)c1 241720829 QSOJQVBAGYLLHQ-KRWDZBQOSA-N 268.360 3.043 0 50 CGAA CCN(C)C(=O)CSCc1cc(-c2ccccc2)no1 273998188 YJPNRVCFNPKNAZ-UHFFFAOYSA-N 290.388 3.053 0 50 CGAA Cc1ccc(CNCc2ccc(C(=O)O)cc2)c(C)c1 170090902 FRECTLCROZQATD-UHFFFAOYSA-N 269.344 3.291 0 50 CGAA O=C(O)c1ccc2c(c1)CN([C@H]1CCc3ccccc31)C2 659790738 HVJSZIMHGUWVNB-KRWDZBQOSA-N 279.339 3.388 0 50 CGAA O=C1Nc2ccccc2[C@H]1CCNc1nc2ccccc2o1 193663284 MTGBWTKOONJHKO-GFCCVEGCSA-N 293.326 3.366 0 50 CGAA Cc1ncsc1CCN(C)Cc1ccc(Cl)o1 215867730 LBJKMQQJNDNTOT-UHFFFAOYSA-N 270.785 3.372 0 50 CGAA O=C(Nc1ccccc1Cl)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 222426124 AMQBBWMQJONXHH-WTTBSCSTSA-N 293.750 3.025 0 50 CGAA Cc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[N@]2C)cc1 1857525451 WHAAUFCZCBFHTF-SOLBZPMBSA-N 251.329 3.233 0 50 CGAA Cc1cc(O[C@H](C)C(=O)Nc2cccnc2)ccc1Cl 570673 IZCOABSPMMOLSD-LLVKDONJSA-N 290.750 3.449 0 50 CGAA c1ccc(CCc2nnc3n2-c2ccccc2COC3)cc1 1772813162 XPUOMCBIOINHLH-UHFFFAOYSA-N 291.354 3.083 0 50 CGAA O=C(O)C1(NCc2ccccc2Cl)CCCCC1 5184912 BGTLCSVQOWZGHB-UHFFFAOYSA-N 267.756 3.217 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1 18191802 YVZQGSHTYGUHDR-BETUJISGSA-N 289.375 3.405 0 50 CGAA COc1ccccc1CNC(=O)CCc1ccccc1F 19164565 VKOKTTHSNFJJFZ-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA COc1cccc([C@H](O[P@](C)(=O)O)C(F)(F)F)c1 2900652 QLFVDMKHTHBUFZ-VIFPVBQESA-N 284.170 3.130 0 50 CGAA Cc1ccccc1C(=O)N1CCN(c2ccccc2C)CC1 7185148 BXUHBNZXVNVTBT-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA C[C@@H](N)C(=O)N1CCCCC[C@H]1c1ccc(Cl)cc1 237445662 PPAXEHUQKMYAGL-RISCZKNCSA-N 280.799 3.131 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2F)cc1 614214 IQYQVKXDYUVREE-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCC(c3ncccn3)CC2)c1 952993330 WUMBRIMSCORUOY-UHFFFAOYSA-N 295.386 3.113 0 50 CGAA CSc1ccc(CN2CCN(C3CCCC3)CC2)cc1 19359606 IGJFBXLPAGCGGP-UHFFFAOYSA-N 290.476 3.469 0 50 CGAA C[C@@H]1CN(C[C@H]2CCCCO2)C[C@H](c2ccccc2)O1 249742963 KCVYBOQXZFWCRC-DJIMGWMZSA-N 275.392 3.018 0 50 CGAA CCCc1cc(-c2cc3c(cc2OC)OCO3)nc(C)n1 2100556358 KIRLDUQEZQCVCQ-UHFFFAOYSA-N 286.331 3.142 0 50 CGAA COc1ccccc1N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 584650681 LODHFOCRNUVYEB-ZOBUZTSGSA-N 286.419 3.006 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12 2325821729 WLHXPTOEEMUXEC-UHFFFAOYSA-N 287.706 3.057 0 50 CGAA CCOc1ccc(NC(=O)COc2ccccc2C)cc1 38421 VPYKEAXYCVFVBZ-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA Cc1cc(=O)oc2c1c(C)nn2-c1ccc(Cl)cc1 72510 YUUPOEIPCKZQSL-UHFFFAOYSA-N 274.707 3.249 0 50 CGAA O=C(O)c1ccccc1C(=O)Nc1ccc(Cl)cc1 362609 WJSPLHRLEZJTRR-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA in-vitro CC[C@]1(O)CCC[C@H]2CN(C(=O)c3sccc3C)C[C@H]21 2356153064 PGQXRKCBVFFDFQ-ZENOOKHLSA-N 293.432 3.070 0 50 CGAA CC[C@]1(O)CCC[C@H]2CN(c3nccc4occc34)C[C@H]21 2356163814 RTPSZYCBMUCAFH-QEORTHHSSA-N 286.375 3.205 0 50 CGAA CC[C@@H](CO)NCc1ccc(-c2ccc(Cl)cc2)o1 4942878 RUYYDWPPSUJXDV-ZDUSSCGKSA-N 279.767 3.461 0 50 CGAA COCCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1 8723166 QFXQNHMYPSGPRY-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA CC[C@@H](C)N(Cc1ccsc1)C(=O)CC1=CCNCC1 55197966 QTXPNVVNYFOVPL-CYBMUJFWSA-N 292.448 3.185 0 50 CGAA O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccccc1F 115106048 VXPYYNRSQSBMDE-CQSZACIVSA-N 298.361 3.225 0 50 CGAA O=C(Nc1ccncc1)N1CCC[C@@H]1c1ccco1 116406029 OICPWLQQEJONDP-GFCCVEGCSA-N 257.293 3.044 0 50 CGAA O=C(Cc1ccccc1F)NCCCOC1CCCCC1 61547148 IXELDHREFLWPJX-UHFFFAOYSA-N 293.382 3.224 0 50 CGAA COCCCNc1ccc(-c2ccc(Cl)cc2)nn1 20723949 ZMCGFQBFNXAMCX-UHFFFAOYSA-N 277.755 3.245 0 50 CGAA C[C@H](c1ccccc1)N1CC[C@@H](NCc2ccncc2)C1 229315928 CYMFWTIYFNNGRB-CRAIPNDOSA-N 281.403 3.007 0 50 CGAA CCOP(=O)(CC(=O)c1ccccc1)OCC 1630901 HPEVTTNSIPGLEL-UHFFFAOYSA-N 256.238 3.135 0 50 CGAA biogenic,in-vitro COC(=O)c1cc(C)sc1NC(=O)c1cc(C)oc1C 2759308 KJKWUKPVVJLNMO-UHFFFAOYSA-N 293.344 3.305 0 50 CGAA Cc1ccc(C[C@@H]2CCCN(C(=O)[C@H]3C[C@H]3C)C2)cc1 230186876 LUSOBCVJFQZBSF-PVAVHDDUSA-N 271.404 3.432 0 50 CGAA C[C@@]1(c2cccnc2)OC(=O)N2CCc3ccccc3[C@]21C 4709122 NGQWCTBAXUWMMB-ROUUACIJSA-N 294.354 3.221 0 50 CGAA CCC(C)(C)COC(=O)Cc1ccc(OC)cc1F 170602522 CUEIDFVPWASYRO-UHFFFAOYSA-N 268.328 3.356 0 50 CGAA COc1cc(F)ccc1NNC(=O)C[C@@H](C)C(C)(C)C 253417217 NGSJBLHQYNVZLU-SNVBAGLBSA-N 282.359 3.350 0 50 CGAA CCc1nn(C)c(Cl)c1CN(C)[C@@H](C)c1ccncc1 215336268 VKIBPTMYSCQQMO-NSHDSACASA-N 292.814 3.224 0 50 CGAA C[C@H](c1ccccc1Cl)N(C(=O)[C@H]1CCNC1)C1CC1 237434621 NTLVAZRCYZKWSG-NEPJUHHUSA-N 292.810 3.002 0 50 CGAA CSCCc1nc2c([nH]1)c(C)nn2-c1ccc(C)cc1 48356882 CAUZTALQUKXQPJ-UHFFFAOYSA-N 286.404 3.271 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 229947994 WUFKHTCJORATCP-BQGCOEIASA-N 293.366 3.253 0 50 CGAA CC(C)c1cccc(NC(=O)NC[C@@H]2CCCOC2)c1 48695600 MTZKSYBJFZSANW-ZDUSSCGKSA-N 276.380 3.358 0 50 CGAA COc1ccc(COc2ncccc2Br)cc1 42376447 JFUGFUDGYHNORN-UHFFFAOYSA-N 294.148 3.432 0 50 CGAA NC(=O)CS[C@@H](c1ccccc1)c1ccc(F)cc1 225777702 YCNXWONCCBTAHK-HNNXBMFYSA-N 275.348 3.134 0 50 CGAA O=C(COc1ccccc1)N1CCCC[C@H]1c1ccccn1 226848846 IBVFTKGKBRIHAQ-KRWDZBQOSA-N 296.370 3.214 0 50 CGAA CCn1c([C@@H](C)Nc2ncc(C)cn2)nc2ccccc21 291005466 VQBNLNYWCDFJQD-GFCCVEGCSA-N 281.363 3.328 0 50 CGAA CC1=CC[C@H](N[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 560533318 BZXRFTDSLGRHTB-KBPBESRZSA-N 288.366 3.019 0 50 CGAA O=Cc1ccc(-c2ccc(C(=O)O)s2)cc1F 725261184 TXLZOQBHPXILJW-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA CC(C)Cc1ccc(CN(C)Cc2cnn(C)c2)s1 823709180 AQGHHHNDYOUMFN-UHFFFAOYSA-N 277.437 3.312 0 50 CGAA O=C(N[C@@H]1CCOc2ccccc21)[C@H]1C[C@H]1c1ccco1 685945210 HSXCWJQZKFZFNT-HZSPNIEDSA-N 283.327 3.023 0 50 CGAA COc1ccc(-c2oncc2Br)cc1 86012908 QGCPEXJUIYVNPL-UHFFFAOYSA-N 254.083 3.113 0 50 CGAA in-vitro COC(C)(CCN[C@H](C)Cc1ccc(Cl)cc1)OC 710899345 OHOFPKHLZFFEEB-GFCCVEGCSA-N 285.815 3.260 0 50 CGAA CCOc1ccccc1OCC(=O)OCc1ccccc1 151483 OGUJZSMKNJCJGL-UHFFFAOYSA-N 286.327 3.208 0 50 CGAA CCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 159990 ZJGRCTISRZQYRY-UHFFFAOYSA-N 284.237 3.068 0 50 CGAA in-vitro Cc1ccc(O)c(C(=O)N2CCSC(C)(C)CC2)c1 228671968 ODPMFHYIBAJYHB-UHFFFAOYSA-N 279.405 3.058 0 50 CGAA Clc1ncccc1-c1cnn(CC2CCOCC2)c1 1875279028 RPUAIRDGHMZCOB-UHFFFAOYSA-N 277.755 3.025 0 50 CGAA Cc1ccc(C)c(NC(=O)c2sc(=S)n(C)c2N)c1 1775975657 DWIZMJZEYJNQQL-UHFFFAOYSA-N 293.417 3.267 0 50 CGAA CC(C)(C)OC(=O)Nc1noc(C(C)(C)C)c1C(=O)O 35287595 AJOOKLUMLWKVAN-UHFFFAOYSA-N 284.312 3.017 0 50 CGAA in-vitro Cc1sc2nc(NCc3ccccc3)[nH]c(=O)c2c1C 5092244 CDZKQFFODXDYGS-UHFFFAOYSA-N 285.372 3.214 0 50 CGAA Cc1scc(C(=O)N2CCOCC2)c1-c1ccccc1 13330711 UXIDDZVFYQFVNS-UHFFFAOYSA-N 287.384 3.196 0 50 CGAA Cc1cccc(C)c1NS(=O)(=O)Cc1ccccc1F 16577451 BQFXDJGNZLWJOT-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA CCn1c(S)nnc1-c1ccccc1Br 18180444 NEWKXPDZBKKHIK-UHFFFAOYSA-N 284.182 3.016 0 50 CGAA FC1(F)CCN(c2ccc(Br)nc2)CC1 169725575 CSZIMOMOIYEZLY-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CCCOC(=O)[C@@H](c1ccccc1)N1CCCCC1 96026357 LBCDCBMJWMCPNG-OAHLLOKOSA-N 261.365 3.167 0 50 CGAA O=C(O)Cc1cc2ccc1CCc1ccc(cc1)CC2 391088 HPVWTTADFYYPAZ-UHFFFAOYSA-N 266.340 3.198 0 50 CGAA O=CN[C@H](c1ccccc1)c1ccccc1Br 438143 RBLNOYKKSXJNDO-CQSZACIVSA-N 290.160 3.285 0 50 CGAA CC(=O)Oc1ccccc1NC(=O)CCc1ccccc1 467170 IYNYXJASQDEYDV-UHFFFAOYSA-N 283.327 3.183 0 50 CGAA O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 475283 WGCJGUKIHYDBMH-UHFFFAOYSA-N 288.278 3.241 0 50 CGAA COc1nc(C)ccc1-c1noc(COc2ccccc2)n1 498635 GEZQIFRKSTVDNV-UHFFFAOYSA-N 297.314 3.028 0 50 CGAA CN(C)c1ccc(C(=O)OCc2ccccc2F)cc1 5049424 UWIWKXQSTSPCSQ-UHFFFAOYSA-N 273.307 3.249 0 50 CGAA O=C(COc1ccc(F)cc1)N[C@H]1CCCc2ccccc21 6231949 NAZXXADWGUAESZ-KRWDZBQOSA-N 299.345 3.398 0 50 CGAA CN1CC[C@H](n2ccnc2-c2ccc3cc(O)ccc3c2)C1 1857711342 UXDKWLVNFISUOY-INIZCTEOSA-N 293.370 3.286 0 50 CGAA CCN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 29468 GNNLUTYBIQYDOJ-UHFFFAOYSA-N 285.384 3.169 0 50 CGAA O=C(O)c1cn(Cc2ccccc2)c2ccccc12 402756 LVYDDRHDOKXFMW-UHFFFAOYSA-N 251.285 3.388 0 50 CGAA biogenic,in-vitro Clc1ccccc1-n1cc(Br)cn1 16124209 RIQDFPROYPJJMJ-UHFFFAOYSA-N 257.518 3.288 0 50 CGAA in-vitro C[C@H]1CCCCN1C(=O)c1ccc(F)cc1Cl 6699292 URGNOOSUAIPRCZ-VIFPVBQESA-N 255.720 3.494 0 50 CGAA C[C@@H](NCc1cccnc1-n1ccnc1)C(C)(C)C(F)F 850422969 JLGVLFBUVSHLRQ-LLVKDONJSA-N 294.349 3.037 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cccs2)cc1C 10775018 RLDYWFLBABWART-UHFFFAOYSA-N 274.345 3.267 0 50 CGAA C=CC(=O)N1CCC[C@H]1Cc1c(F)cccc1Cl 888102413 WXGNRTPPLFKMSG-JTQLQIEISA-N 267.731 3.199 0 50 CGAA O[C@@]1(c2ccccc2)CCN(Cc2ccccc2Cl)C1 19853619 BSGKDIVDTCEBLL-KRWDZBQOSA-N 287.790 3.434 0 50 CGAA Cc1cnc(Nc2ccc3[nH]ccc3c2)nc1N(C)C 2100545663 YADWEDSOVFUGSW-UHFFFAOYSA-N 267.336 3.076 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 261107 SIPGNSRRMHEOSA-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA O=C(N1CCCc2ccccc21)C(Cl)(Cl)Cl 456015 KRSWLGXANUIZHP-UHFFFAOYSA-N 278.566 3.336 0 50 CGAA CCCC(=O)NC(=S)Nc1cc(Cl)ccc1C 359655 CUIOXVNUIILODR-UHFFFAOYSA-N 270.785 3.262 0 50 CGAA Cc1ccccc1NC(=O)Nc1ccccc1C(=O)O 397429 PLZULGGQPPNTEG-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA O=C(CSc1ccc(F)cc1)NC1CCCCC1 470188 UTSGVVZCADMULS-UHFFFAOYSA-N 267.369 3.367 0 50 CGAA CC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1Cl 619779 TVCPRBDUKYEFGX-UHFFFAOYSA-N 294.782 3.361 0 50 CGAA COc1cccc(OCCCc2c(C)n[nH]c2C)c1 2880452 CVNGBRZBYNZJPW-UHFFFAOYSA-N 260.337 3.047 0 50 CGAA O=C(Nc1cccc(OCCOc2ccccc2)c1)C1CC1 9826608 KGTLYIHOGMTTDJ-UHFFFAOYSA-N 297.354 3.493 0 50 CGAA FC(F)(F)c1ccccc1CNc1ncccn1 59917486 GGHZMSNJEHMJPH-UHFFFAOYSA-N 253.227 3.108 0 50 CGAA Cc1cccc(N/C=C2\C(=O)Nc3ccccc32)c1 100523119 YFGMRMITXJMSFC-UVTDQMKNSA-N 250.301 3.400 0 50 CGAA Cc1ccc(F)cc1-c1ccc(SCC(N)=O)cc1 67514651 MHAGYTLUAPXFJN-UHFFFAOYSA-N 275.348 3.379 0 50 CGAA CCOc1ccc(C(=O)NCCCc2ccco2)cc1 65364182 OCQCOCFSCOMOQM-UHFFFAOYSA-N 273.332 3.041 0 50 CGAA CC(C)OP(=O)(CN1CCCCC1)OC(C)C 22016503 FRCIEXKGOPGPPJ-UHFFFAOYSA-N 263.318 3.473 0 50 CGAA CS[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248339921 UFPUXUACPCHQCL-BBGACYKPSA-N 255.427 3.069 0 50 CGAA CN(C)c1ccc([C@@H](O)c2cccc(Cl)c2)cc1 4242424 CQDHNJUPOKRHNV-OAHLLOKOSA-N 261.752 3.488 0 50 CGAA CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1 26377671 VQHITFFJBFOMBG-UHFFFAOYSA-N 292.386 3.069 0 50 CGAA Cc1cnccc1CN(C)Cc1ccnn1-c1ccccc1 65533914 XGWSOHCTYBWRSM-UHFFFAOYSA-N 292.386 3.208 0 50 CGAA CCOC1(c2nc(Cc3c(C)noc3C)no2)CCCC1 350297990 GABPBSXWYJLSEQ-UHFFFAOYSA-N 291.351 3.071 0 50 CGAA CCOC(=O)COc1ccc(Br)cc1Cl 6655591 ABTGINBBIGLLOF-UHFFFAOYSA-N 293.544 3.044 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2cccc(C=O)c21 78210635 BGFUVUJVZGQYNH-UHFFFAOYSA-N 261.321 3.187 0 50 CGAA O=Cc1cccc(OC(=O)CCc2ccccc2)c1 31975875 ZBQHLAGLUPDVSV-UHFFFAOYSA-N 254.285 3.037 0 50 CGAA CC(C)C[C@]1(CO)CCCN1Cc1ccsc1 242389373 ZWPPWKRBSKKMQF-AWEZNQCLSA-N 253.411 3.121 0 50 CGAA CCc1cnc(NCc2cc(-c3ccccc3)n[nH]2)nc1 95354186 HITXHKSUNHBJGE-UHFFFAOYSA-N 279.347 3.041 0 50 CGAA COC(=O)c1ccc(-c2cc(OC)ccc2F)cc1 97757301 VCTWINLYTCZCAS-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CN(C)C(=O)Sc1cc(Br)ccc1C=O 97436738 IPJVQSLXRVHCCR-UHFFFAOYSA-N 288.166 3.035 0 50 CGAA Cc1nc2ccccn2c1CN1CCC[C@H]1c1ccccn1 97480233 AJVHBMXOTODJLE-INIZCTEOSA-N 292.386 3.375 0 50 CGAA CC1(C)OC[C@@H](N2CCCCC2)[C@@H](c2ccccc2)O1 95918097 NYILHNFZMOENDP-HZPDHXFCSA-N 275.392 3.365 0 50 CGAA CC1=C(c2ccccc2)[C@H]1c1nc(-c2cccnn2)no1 91434897 FMAZDEOPIYIJHW-AWEZNQCLSA-N 276.299 3.098 0 50 CGAA O=C(C[C@H]1CCc2ccccc21)NCCCc1ccncc1 91452334 WCCMVMDRQXBMCP-QGZVFWFLSA-N 294.398 3.251 0 50 CGAA OCc1cc2cc(CCOc3ccc(F)cc3)ccc2[nH]1 92107310 KHRHZNSPPXCBNM-UHFFFAOYSA-N 285.318 3.421 0 50 CGAA COc1ccccc1C1CCN(CCn2nccc2C)CC1 244882650 XVUSJSWZGLKXDM-UHFFFAOYSA-N 299.418 3.080 0 50 CGAA COCC(C)(C)CNC(=O)c1ccc2sc(C)nc2c1 534581891 AHILSCSZYBHEAR-UHFFFAOYSA-N 292.404 3.007 0 50 CGAA CCc1csc(CNC(=O)c2nc(C(C)C)cs2)n1 823542127 CNHSVELYMATJRB-UHFFFAOYSA-N 295.433 3.215 0 50 CGAA CC[C@H](c1ccccn1)n1cnc2c(C)c(C)ccc2c1=O 584901474 XOIMABPFPLTGIM-MRXNPFEDSA-N 293.370 3.408 0 50 CGAA CCC1CCC(CC(=O)O)(NC(=O)OC(C)(C)C)CC1 686788280 ITIOJAAXCKEQAK-UHFFFAOYSA-N 285.384 3.325 0 50 CGAA O=C(O)c1nc2ccccc2n1Cc1ccccc1Cl 1875376454 XLEJLAGOIGTBPX-UHFFFAOYSA-N 286.718 3.436 0 50 CGAA O=C(NCc1c(F)cccc1F)N1C[C@H]2CCC[C@@H]1C2 1565506129 OYTFTNCLHCWROJ-WDEREUQCSA-N 280.318 3.049 0 50 CGAA CC1(NC(=O)C2(N3CCCCC3)CCCCC2)CCC1 952860123 FOCIKGDUYDJGRK-UHFFFAOYSA-N 278.440 3.234 0 50 CGAA C[C@@H]1CN(CCCCN[C@H]2CCCC2(C)C)C[C@@H](C)O1 221893555 XALMIQUSRCSBKI-OAGGEKHMSA-N 282.472 3.044 0 50 CGAA CN(Cc1ccncc1)Cc1cccc2[nH]ccc12 170594880 JKJWHIMSOLAWJS-UHFFFAOYSA-N 251.333 3.195 0 50 CGAA CC(C)CCC(=O)OCc1nc2ccc(Cl)nc2[nH]1 170609416 SCSLDZBTZBLZGT-UHFFFAOYSA-N 281.743 3.091 0 50 CGAA O=C(CCc1ccco1)N1CC[C@@H](Cc2ccccc2)C1 172632059 RFYNBHXCGLHPGM-INIZCTEOSA-N 283.371 3.303 0 50 CGAA COc1cccc2c(N3CC[C@H]4C[C@@H]4C3)cc(C)nc12 664522549 FWZFDJCAXQUJIL-QWHCGFSZSA-N 268.360 3.398 0 50 CGAA CCc1c(C)noc1NC(=O)C1CCCCCC1 1529167278 HRYHVUHPMOHYHJ-UHFFFAOYSA-N 250.342 3.454 0 50 CGAA CCC(CC)(CO)CN(C)c1nc(C)ncc1C(C)C 1529179581 CSQNPLNTQAKPOF-UHFFFAOYSA-N 279.428 3.143 0 50 CGAA COc1ccc(Cl)cc1[C@@H](C)NCc1cc(C)on1 1615541450 XAZQFZIOXDPXOY-SNVBAGLBSA-N 280.755 3.496 0 50 CGAA CCCCc1ccc(C(=O)NCCCn2ccnc2)cc1 13745249 JZSMMHNSTHRHRD-UHFFFAOYSA-N 285.391 3.046 0 50 CGAA CCc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1 16578553 GDMWFBNLDGVVEN-UHFFFAOYSA-N 293.363 3.330 0 50 CGAA COc1ccccc1OC/C=C/CN1CCCCC1 16624094 NYSBJBBNFLQPIW-BQYQJAHWSA-N 261.365 3.116 0 50 CGAA c1ccc(CCC[C@@H]2CN(C3CCC3)CCO2)cc1 19299910 AZEVCRCQPVFSTR-QGZVFWFLSA-N 259.393 3.263 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)cc1C 1067546 PHRCACXABFRXCW-DOMZBBRYSA-N 281.421 3.160 0 50 CGAA O=C(Nc1nccs1)c1ccc(F)cc1Cl 3549678 MPVCVECXKZMHNK-UHFFFAOYSA-N 256.689 3.188 0 50 CGAA COc1ccc(CNC(=O)/C=C/c2cccs2)cc1 460529 RTKQXQCEAJVZKO-CMDGGOBGSA-N 273.357 3.086 0 50 CGAA Cc1ccccc1-c1noc(CCC(=O)NC2CCCC2)n1 2203171 XUBOOCASOYCBBW-UHFFFAOYSA-N 299.374 3.036 0 50 CGAA CCN1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O 4695156 KARKDRIQZCWRTG-DHZHZOJOSA-N 279.386 3.465 0 50 CGAA O=C(Cc1cccs1)Nc1n[nH]c2cc(F)cc(F)c12 1875247513 NJWUXDBNSAXURJ-UHFFFAOYSA-N 293.298 3.084 0 50 CGAA CC(=O)Nc1cccc(-c2cccc(C(=O)O)c2)c1 16947112 PKQLIAIJVCDASV-UHFFFAOYSA-N 255.273 3.010 0 50 CGAA in-vitro Clc1cnc(Oc2cccc(-n3cccn3)c2)nc1 253431872 UZNBXBMTELESGI-UHFFFAOYSA-N 272.695 3.108 0 50 CGAA CC(C)C[C@@H]1C[C@H]1C(=O)Nc1ncccc1Cl 388279932 XGSWCSQOSMXADK-NXEZZACHSA-N 252.745 3.356 0 50 CGAA O=c1cc(S)c2ccccc2n1-c1ccccc1 4087455 RNPVGTUBIFIMIE-UHFFFAOYSA-N 253.326 3.279 0 50 CGAA CC(C)NCc1cc(-c2cnc3ccnn3c2)ccc1F 904810962 TVMJVQOJAUPPGR-UHFFFAOYSA-N 284.338 3.033 0 50 CGAA Cc1cccc(-c2cccc(C(=O)N3CCC[C@@H](O)C3)c2)c1 906045715 YYSRQMIOYWTSHX-GOSISDBHSA-N 295.382 3.259 0 50 CGAA c1ccc(CN2CCN(Cc3cccs3)CC2)cc1 19537558 PPKKNFVVMCGJAI-UHFFFAOYSA-N 272.417 3.066 0 50 CGAA CCOC(=O)c1ccc(NC(=O)OC2CCCC2)cc1 399649 VRULJVCRSKNELP-UHFFFAOYSA-N 277.320 3.354 0 50 CGAA O=C(Cn1ccc2ccccc21)Nc1ccccc1F 581701 DCYWTGOZQPBWSI-UHFFFAOYSA-N 268.291 3.419 0 50 CGAA Cc1ccc(C)c([C@H](C)NC(=O)c2ccncc2)c1 6741641 OGNYXOQXQFAUKL-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA Cc1nn(C)c(Cl)c1CN1CCC[C@@H]1c1ccccn1 65454149 PALUPEUOROJVNV-CQSZACIVSA-N 290.798 3.114 0 50 CGAA CCc1ccc(CN2CCC[C@@H]2c2cccnc2)nc1 411420238 QCZOTZPJPIYOEY-QGZVFWFLSA-N 267.376 3.376 0 50 CGAA COc1ccc(CN[C@@H](C)C(C)(C)C(F)F)cc1O 657864701 PBHXCOXLJOAXNZ-VIFPVBQESA-N 273.323 3.170 0 50 CGAA Cc1ccc(O)cc1C(=O)N1CCC2(CCCC2)C1 388968892 OHYHYBGPNPTRFY-UHFFFAOYSA-N 259.349 3.107 0 50 CGAA Cn1nnc2cccc(-c3ccc4cnccc4c3)c21 2325855050 FXLJVYGRAFLYDK-UHFFFAOYSA-N 260.300 3.184 0 50 CGAA CCc1cnc(NCC2(OC)CCC(C)(C)CC2)nc1 2325868830 MSROZDDFJHWDQC-UHFFFAOYSA-N 277.412 3.436 0 50 CGAA O=C1NC(=O)/C(=C\c2ccc(CC(F)(F)F)cc2)S1 874929588 IPHOAPZVZNWASK-WEVVVXLNSA-N 287.262 3.115 0 50 CGAA CC(C)(C)c1ccccc1OCC(=O)Nc1nccs1 133657 LTZDEAIHMMLXPW-UHFFFAOYSA-N 290.388 3.458 0 50 CGAA COc1ccc(CN2C[C@@H](C)C[C@@H](C)C2)c(OC)c1 220557 SJINWKBTSYPSBC-BETUJISGSA-N 263.381 3.182 0 50 CGAA Cc1nnc2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccc3n12 310140 UMMZHNHWLVZFAF-VXGBXAGGSA-N 295.390 3.068 0 50 CGAA CCSc1nnc2c3cc(C)ccc3n(CC)c2n1 2869357 DDQLFYPYLKURPS-UHFFFAOYSA-N 272.377 3.420 0 50 CGAA COc1ccc([C@H](CCN)c2ccccc2OC)cc1 4990798 VCHLCCPCLWXZTQ-HNNXBMFYSA-N 271.360 3.185 0 50 CGAA c1cnc2[nH]cc(-c3csc(C4CCNCC4)n3)c2c1 416403085 QRALQRGLKXSAQQ-UHFFFAOYSA-N 284.388 3.153 0 50 CGAA Cc1ccc(C(=O)NCCSC(C)(C)C)cc1 2986033 OZXMJWOLOGXWAG-UHFFFAOYSA-N 251.395 3.257 0 50 CGAA CC(C)n1nccc1C(=O)N[C@H](C)C1=CCCCC1 216172963 NXWINYFFBDEDOG-GFCCVEGCSA-N 261.369 3.083 0 50 CGAA COc1cc(CN[C@@H]2CCc3ccccc3C2)cc(OC)c1 23283004 YKNLGOPBXVCKRG-QGZVFWFLSA-N 297.398 3.351 0 50 CGAA CCCC1(NC(=O)CC(=O)Nc2cc(C)ccc2C)CC1 65489163 XSIBQDYBSZWKOS-UHFFFAOYSA-N 288.391 3.081 0 50 CGAA c1ccc2c(c1)CC[C@H](NCc1ccc3c(c1)OCO3)C2 23282804 GAWVJKQEDCTMFN-INIZCTEOSA-N 281.355 3.062 0 50 CGAA Cc1oc(-c2cccc(Cl)c2)nc1CN(C)CCCO 67934525 UHJOROHIUXTDOO-UHFFFAOYSA-N 294.782 3.118 0 50 CGAA CN(CCC1(O)CCCC1)Cc1ccc2ccn(C)c2c1 216351764 KUKJJGDGOVWKJT-UHFFFAOYSA-N 286.419 3.305 0 50 CGAA CC(C)C1=NCCc2ccc(Br)cc21 60053662 LTMLXRYRVYESQC-UHFFFAOYSA-N 252.155 3.450 0 50 CGAA c1ccc(OCC2(CNC3CCSCC3)CC2)cc1 65435531 FWUXEZWWSKLRIZ-UHFFFAOYSA-N 277.433 3.331 0 50 CGAA CCCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 1460443 MAIHBNAOSYQREK-ZDUSSCGKSA-N 281.421 3.202 0 50 CGAA Cc1nnc(CN(C)[C@H]2CCC[C@H]2Cc2ccccc2)o1 252487303 VHNIUVFRQOXMAI-HOTGVXAUSA-N 285.391 3.221 0 50 CGAA Cc1ccc(Cc2noc(CC3C[C@@H]4CC[C@H](C3)N4)n2)cc1 316604359 YRCKVDNHIXROJN-MQVJKMGUSA-N 297.402 3.042 0 50 CGAA CC1=C[C@H](C)C[C@@H](CN[C@H]2CCN(c3ccccn3)C2)C1 252571492 YBAIOEPLEZOJGE-UAGQMJEPSA-N 285.435 3.242 0 50 CGAA Nc1nnc2c([nH]c3ccccc32)c1-c1ccccc1 5731501 DHDZFJQQXROKLC-UHFFFAOYSA-N 260.300 3.360 0 50 CGAA Cc1ccc2c(c1)N=C(O)[C@]2(O)CC(=O)c1cccs1 328599882 UGZPDZBSLYMAGX-HNNXBMFYSA-N 287.340 3.119 0 50 CGAA CCC[C@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C 33088931 ZUMKVGDGOOYCMO-NWDGAFQWSA-N 298.386 3.037 0 50 CGAA O=C(NCC1(C2CC2)CCC1)c1cnc(O)c2ccccc12 253536867 IHGBMMWRNMENHY-UHFFFAOYSA-N 296.370 3.251 0 50 CGAA CCN(Cc1noc(C)n1)Cc1cc(-c2ccccc2)no1 215950040 IXENUGQEHZHXJO-UHFFFAOYSA-N 298.346 3.055 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)Nc1ccccc1O 157510942 FKNUIWPSUGGCIB-UHFFFAOYSA-N 266.300 3.434 0 50 CGAA CSc1n[nH]c(-c2cccc([C@H](C)N3CCCC3)c2)n1 426403862 YDASSKAJAVQGIB-NSHDSACASA-N 288.420 3.350 0 50 CGAA Clc1cccc(CN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)c1Cl 426712547 BGUHXJKMBLHQPX-WVKUQDAKSA-N 297.229 3.176 0 50 CGAA Cc1ccc(O[C@H](C)c2nc(-c3cccnn3)no2)cc1C 91895642 LEBNNPZJBSUEFC-GFCCVEGCSA-N 296.330 3.283 0 50 CGAA CC(C)CCn1cc(-c2ccc(C(=O)NC3CC3)cc2)cn1 96132330 JHALWSMIXCFBNI-UHFFFAOYSA-N 297.402 3.488 0 50 CGAA COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C)cc1 255314609 JRFXZHUHCRFWDG-DFBGVHRSSA-N 259.349 3.015 0 50 CGAA CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@@H]1C(=O)CC(=O)[C@H]21 257357082 LWEFOCGAKDYFBQ-YDODKLBZSA-N 270.372 3.163 0 50 CGAA CC(C)CCC[C@H](C)NC(=O)N1CC(c2ccncc2)C1 534592667 HUWIKIKBTUQAQU-AWEZNQCLSA-N 289.423 3.405 0 50 CGAA CC(C)(C)OC(=O)N1CC2(CCCCC2)C[C@H]1C(=O)O 261508196 QJKBYRPWOHOURI-NSHDSACASA-N 283.368 3.031 0 50 CGAA Cc1cnc(C)c(NC[C@@H]2CCN(C3CCCCC3)C2)n1 534587348 WORLNJSEWHOMDV-HNNXBMFYSA-N 288.439 3.160 0 50 CGAA C1=CC[C@@H](CN2CCCC[C@@H]2CN2CCCC2)CC1 820403407 HAFRQGUGBPUMCX-IAGOWNOFSA-N 262.441 3.293 0 50 CGAA CC[C@@H](c1ccccn1)n1cnc2cccc(Cl)c2c1=O 584890717 PRBXPALYYKFPEP-AWEZNQCLSA-N 299.761 3.444 0 50 CGAA CC(C)Cc1onc(-c2cccs2)c1C(=O)O 675057342 BYKICUZLNGGNKU-UHFFFAOYSA-N 251.307 3.300 0 50 CGAA CC(C)(C)SCCN1CCCN(CC(F)(F)F)CC1 242273585 YEDXYAYAWUHQSL-UHFFFAOYSA-N 298.418 3.088 0 50 CGAA CN(C)c1ccccc1N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2 170079345 CKELABDGQVEAQP-MAZHCROVSA-N 272.392 3.122 0 50 CGAA c1cc(-c2noc(C3CCN(C4CC4)CC3)n2)cs1 192695595 FUHAUKIIIWFKRO-UHFFFAOYSA-N 275.377 3.140 0 50 CGAA Cc1nc(C(C)(C)NC(=O)c2ccn(C)c2C)sc1C 195272095 RIBNRKRLTSQVBD-UHFFFAOYSA-N 291.420 3.072 0 50 CGAA Cc1cnc2cc(C(=O)N3CCCCCCC3)ccn12 585091067 SLUGDVGIEDXVSC-UHFFFAOYSA-N 271.364 3.049 0 50 CGAA C[C@H]1CC[C@H](N2CCC(N3CCCCC3)CC2)C1 217654 ZDIFTFWJHWYIBN-HOCLYGCPSA-N 250.430 3.125 0 50 CGAA CC1=CC2(CCN(C(=O)c3cc(C)oc3C)CC2)OCC1 1704342705 CGVITFDSLSMEAO-UHFFFAOYSA-N 289.375 3.238 0 50 CGAA Cc1cccc(NC(=O)COc2cccc(C)c2)c1 3958693 WBIGTIFZPFWOTR-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA CC1(C)C=C(/C=C/c2ccccc2Cl)NC(=S)N1 81835 JWDMHKYRSRSABC-BQYQJAHWSA-N 278.808 3.493 0 50 CGAA O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1F 178367 KWHLRZLVGDQLNC-GXDHUFHOSA-N 267.259 3.170 0 50 CGAA Fc1ccc(-n2c(S)nnc2Cc2ccccc2)cc1 5927403 ZCLBCEBDCGFERI-UHFFFAOYSA-N 285.347 3.286 0 50 CGAA C/C=C(\C)CN1CC[C@@]2(CCCN(CC(C)(C)C)C2=O)C1 11878700 HDAFYYCSXWCGCL-WCLIJEPQSA-N 292.467 3.313 0 50 CGAA Cc1ccc(CS(=O)(=O)N[C@H](C)c2ccccc2)cc1 16577871 KCKDBEXNWGSVTA-CQSZACIVSA-N 289.400 3.176 0 50 CGAA Clc1ccc(-c2ccc(CN3CCOCC3)o2)cc1 19608625 GHJLNWWUHMBKGP-UHFFFAOYSA-N 277.751 3.432 0 50 CGAA Nc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1 165559826 LVTHCQNASNANFC-UHFFFAOYSA-N 268.345 3.179 0 50 CGAA COc1cccc(OCCCOc2cccc(C=O)c2)c1 2985285 MGCYXZLECXHFJT-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA Cc1ccc(C)c(OCCNC[C@@H]2CCCO2)c1Cl 4842250 DTHGFDJLDNHOMZ-ZDUSSCGKSA-N 283.799 3.104 0 50 CGAA CCN(CC)CCOc1cccc(C(F)(F)F)c1 4869903 SOVZMEZPEHRJCR-UHFFFAOYSA-N 261.287 3.426 0 50 CGAA CC[C@H](C(=O)OCCN(CC)CC)c1ccccc1 1718577 CKWHSYRZDLWQFV-HNNXBMFYSA-N 263.381 3.065 0 50 CGAA biogenic,in-man CC(C)[C@H](NC(=O)c1ccccc1)n1nnc2ccccc21 5285041 VKLRXHDWRMMGLE-MRXNPFEDSA-N 294.358 3.016 0 50 CGAA c1ccc2oc(N3CCC[C@]4(CCc5c[nH]nc54)C3)nc2c1 1857691118 ZILCHFGDFOFYCU-KRWDZBQOSA-N 294.358 3.035 0 50 CGAA O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1 471481 HRGJNFREJQCGFQ-UHFFFAOYSA-N 298.317 3.205 0 50 CGAA CCn1ncc(CN[C@H](c2ccccc2Cl)C(C)C)n1 585087119 KEWXZNPVHYHEBL-HNNXBMFYSA-N 292.814 3.438 0 50 CGAA COc1cnc(-c2cc(F)cc(F)c2)nc1NC(C)C 1239653888 WYVLORLQYJERDJ-UHFFFAOYSA-N 279.290 3.251 0 50 CGAA Oc1ncc(-c2ccc3c(c2)CNC3)cc1C(F)(F)F 1875356232 LOPOWHYJSVXGLX-UHFFFAOYSA-N 280.249 3.076 0 50 CGAA O=C(Nc1cccc(Oc2ccccc2)n1)[C@H]1CCCCO1 889469164 BAKMVLLFOMPOLH-CQSZACIVSA-N 298.342 3.382 0 50 CGAA Cc1nc(CNC[C@H](C)c2c(C)noc2C)sc1C 893179491 SSSQSHASAYWYFQ-QMMMGPOBSA-N 279.409 3.258 0 50 CGAA Fc1cccc2nc(CN3CC[C@@H](c4ccncc4)C3)[nH]c12 1775986589 FSKFTSJPABLAII-CYBMUJFWSA-N 296.349 3.087 0 50 CGAA Brc1cccc(NCc2ccccc2)n1 38328308 VCWLITVACKPQRY-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA in-vitro Cc1cc(OC[C@@H](O)CN[C@H](C)CC2CC2)ccc1Cl 20388370 DTVSXZBIZMYVOZ-OCCSQVGLSA-N 297.826 3.166 0 50 CGAA Cc1nnc(CN(C)Cc2csc(C(C)C)n2)s1 299770585 SRKUEAFXUNKCCL-UHFFFAOYSA-N 282.438 3.058 0 50 CGAA Clc1ccc(-c2cc(CNC3CCOCC3)on2)cc1 534581346 IVQUCGQCVSIROS-UHFFFAOYSA-N 292.766 3.264 0 50 CGAA CCOc1ccc(NC(=O)CC2C[C@@H]3C[C@H]3C2)cc1 2325841087 CHWVBPPRIHNHPJ-CHWSQXEVSA-N 259.349 3.460 0 50 CGAA Cc1ccc2c(c1)nc(CC(=O)c1ccccc1)n2C 2333004706 AVFXMGXSQLVUAC-UHFFFAOYSA-N 264.328 3.307 0 50 CGAA CCOc1ccc2c(C)c(C(=O)O)oc2c1OCC 186286 KSMNICDRZDYPNA-UHFFFAOYSA-N 264.277 3.237 0 50 CGAA O=C(COc1ccccc1)Nc1ccc(Cl)cc1 235767 LKWTYSBLFSQIBX-UHFFFAOYSA-N 261.708 3.358 0 50 CGAA CC(C)Cc1nnc(NC(=O)C2CCCCC2)s1 268419 MNVZMBMHTHRJCN-UHFFFAOYSA-N 267.398 3.255 0 50 CGAA CCOC(=O)c1ccc(NCc2ccc(O)cc2)cc1 397689 YRUZEIOMROQARL-UHFFFAOYSA-N 271.316 3.181 0 50 CGAA CCCCNCc1cc(Cl)c(OC)c(OC)c1 2178147 MIKXKRRARYXENU-UHFFFAOYSA-N 257.761 3.247 0 50 CGAA Cc1ccc(C)c(NC(=O)CN2CCCC[C@H]2C)c1 3538820 DKJSBTCYIKKAHC-CQSZACIVSA-N 260.381 3.116 0 50 CGAA CCCC[C@@H]1CN(Cc2nnc(C)s2)C[C@H](C(C)C)O1 1875240791 ZSAVDHNPMWXDSL-ZIAGYGMSSA-N 297.468 3.262 0 50 CGAA Cc1ccc(N2CCc3onc(-c4ccccc4)c3C2)nn1 67894247 UFHPAVWWWZQTBU-UHFFFAOYSA-N 292.342 3.003 0 50 CGAA CCCc1cc(C(=O)N(C)[C@@H](C)c2nccs2)ccn1 65526534 DVJMXULHMVMXPA-NSHDSACASA-N 289.404 3.324 0 50 CGAA CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 282199 BSTJKGVHQLTINE-QGZVFWFLSA-N 264.328 3.384 0 50 CGAA biogenic CN(C)C(=O)c1cccc(-c2cc3ccccc3o2)n1 215727023 VOIZNRZZEPUMDE-UHFFFAOYSA-N 266.300 3.197 0 50 CGAA O=C(O)C[C@@H](C1CCCCC1)N1Cc2ccccc2C1=O 6283432 VHRLDJZOBGSADS-HNNXBMFYSA-N 287.359 3.066 0 50 CGAA CCc1oc(C(=O)OCC2=CCCCO2)cc1C 170609412 YQNTXKFCUJROFA-UHFFFAOYSA-N 250.294 3.002 0 50 CGAA CCc1cccc(C(=O)N(C)Cc2ccc(C)s2)n1 449835176 NZSHNYCAYXHHPF-UHFFFAOYSA-N 274.389 3.286 0 50 CGAA c1csc(CC[C@H]2CCCCN2Cc2ncc[nH]2)c1 77459910 HJBJCFGQDRVLDB-CYBMUJFWSA-N 275.421 3.459 0 50 CGAA O=C(c1ccccc1)[C@@H]1CCCN(c2ccncc2)C1 77338633 FNJHIUQUIMBRIE-OAHLLOKOSA-N 266.344 3.181 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2F)N(CCCC(=O)O)C1 174042841 LABDXPOBTVEEGI-RISCZKNCSA-N 265.328 3.073 0 50 CGAA CC1(C)CN(C(=O)CCc2ccno2)C[C@H]1c1ccccc1 426739756 LIUMCYQZKBIVIE-INIZCTEOSA-N 298.386 3.259 0 50 CGAA O=C(O)c1nn(-c2ccccc2)c(=S)c2ccccc12 95937970 KNXTVOBGGOILAT-UHFFFAOYSA-N 282.324 3.453 0 50 CGAA CC(=O)c1c(-c2cccc([C@H](C)N3CCCC3)c2)cnn1C 426628303 PCUILHFJVOZYFK-ZDUSSCGKSA-N 297.402 3.447 0 50 CGAA CC(C)(C)NCCCCNC(=O)c1ccc(Cl)cc1 96027373 SJRSGRAROIWBBB-UHFFFAOYSA-N 282.815 3.238 0 50 CGAA CCOC(=O)NCCCCCN1[C@@H](C)CCC[C@@H]1C 96027364 RUCSHZZSHWNIGN-KBPBESRZSA-N 270.417 3.166 0 50 CGAA COc1ccc(COc2cc(F)c(C=O)c(F)c2)cc1 149040688 BRVQFGTXMDUYLA-UHFFFAOYSA-N 278.254 3.365 0 50 CGAA CN(CCC1CCOCC1)Cc1c[nH]c(-c2ccccc2)n1 179847918 SEVMMFRUSGNRBI-UHFFFAOYSA-N 299.418 3.325 0 50 CGAA CCOC(=O)/C=C\[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 263622736 AKNKUWRVEHYGHU-RFCMFDJKSA-N 297.395 3.189 0 50 CGAA CC(C)(C)N1C[C@H](c2ccc(Cl)cc2F)[C@@H](C(=O)O)C1 226075270 FQVOMJWCIULRDD-NEPJUHHUSA-N 299.773 3.378 0 50 CGAA C[C@@H](N)c1cc(OCC(F)(F)F)ccc1Br 575436555 LDKLBAIETXFXFN-ZCFIWIBFSA-N 298.102 3.410 0 50 CGAA CCn1cc(C(=O)Nc2ccc3c(c2)cc(C)n3CC)cn1 823602123 IWQQZHXTYJMZPD-UHFFFAOYSA-N 296.374 3.438 0 50 CGAA c1ccc([C@@H](CCNCc2cnc[nH]2)c2ccco2)cc1 952984621 PYGZYPXRQRQHPC-MRXNPFEDSA-N 281.359 3.315 0 50 CGAA c1cc(-c2nc3ncccn3n2)cc(C2CCC2)c1 1615415282 CFZUQNBOXSQRPH-UHFFFAOYSA-N 250.305 3.059 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2cccs2)cc1OC 1056479 PUVMXPUPPFPUEK-SNVBAGLBSA-N 291.372 3.256 0 50 CGAA Cc1cnc(NCc2c(F)cccc2Cl)nc1N(C)C 1529114284 OVCXZXJZSHFODW-UHFFFAOYSA-N 294.761 3.256 0 50 CGAA CCCCc1nnc2sc(-c3cccc(OC)c3)nn12 11277973 RZJWYZVUCNUUIW-UHFFFAOYSA-N 288.376 3.204 0 50 CGAA COC(=O)c1cccc(Nc2cc(C)nc(SC)n2)c1 11907721 DSAQLQTWBNRKEZ-UHFFFAOYSA-N 289.360 3.037 0 50 CGAA CC[C@H](NC(=O)c1c(C)noc1C)c1ccc(C)cc1 13746754 ODISPOVZIYYCNU-AWEZNQCLSA-N 272.348 3.481 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1c1ccccc1 15446028 UMUHNUZMXNXCMV-CQSZACIVSA-N 275.348 3.328 0 50 CGAA COc1ccc(/C=C/C(=O)NCCSC(C)(C)C)cc1 2991629 OOLMCSVITDKQAN-JXMROGBWSA-N 293.432 3.356 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1C 1053319 VFFXIEGSTBDXGR-NSHDSACASA-N 272.348 3.399 0 50 CGAA CCCc1cc(C(=O)Nc2nnc(C)s2)cs1 1053953 NWUGJNCKGDORAT-UHFFFAOYSA-N 267.379 3.113 0 50 CGAA CCOc1cccc(C(=O)Nc2ccccc2C(=O)OC)c1 452518 FOMCCWPCTKWJLV-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA C[C@H]1CN(C(=S)Nc2cccc(Cl)c2)C[C@H](C)O1 460076 XQDFJJLQTFQVOL-UWVGGRQHSA-N 284.812 3.146 0 50 CGAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCCC1 6744046 IRUSRIIIVLIJQX-CYBMUJFWSA-N 267.756 3.120 0 50 CGAA CCCCN(C)CCC(=O)Nc1cc(C)cc(C)c1 2765181 CHCYSUKICFPRKE-UHFFFAOYSA-N 262.397 3.364 0 50 CGAA CCOC(=O)c1sc(-c2ccc(O)cc2)nc1C 4290870 LOCYSKNNFCGDTR-UHFFFAOYSA-N 263.318 3.001 0 50 CGAA in-vitro C[C@@H](c1noc([C@@H]2CCCO2)n1)c1c(F)cccc1F 328593762 GHGZXNYFFADNBT-KCJUWKMLSA-N 280.274 3.351 0 50 CGAA COc1ccc(N(C)C(=O)C[C@@H]2C[C@H]2c2ccccc2)cn1 340750968 ZYWRIDATIGCPOA-HOCLYGCPSA-N 296.370 3.247 0 50 CGAA C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CCCC[C@@H]1N 1875256516 OMZNOCQPHKABFZ-DOTOQJQBSA-N 283.375 3.081 0 50 CGAA c1cc(-c2ccc(OC[C@@H]3C[N@]3C3CCC3)cc2)ccn1 1875379955 ALICJBWAYRHBLH-FXAWDEMLSA-N 280.371 3.364 0 50 CGAA FC1(F)CC[C@H](c2noc(C3CC(n4cccn4)C3)n2)C1 2325777253 OTZAXMCJRUQFSZ-WHXUTIOJSA-N 294.305 3.288 0 50 CGAA C[C@H](N[C@@H]1C[C@@H]2CC=C[C@H]21)c1ccc(-n2ccnc2)cc1 229977339 GGYDZHXFRUGJTK-OXXUSNJHSA-N 279.387 3.488 0 50 CGAA O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1 66629 MVCLSAMNMAWXFQ-UHFFFAOYSA-N 267.284 3.445 0 50 CGAA COc1ccc([C@H](CC(=O)O)[C@@H]2CCOC(C)(C)C2)cc1 209067 TXLJOEPPAWCDRL-HIFRSBDPSA-N 292.375 3.459 0 50 CGAA biogenic Cc1ccc(N2CCN(CCc3ccccc3)CC2)cc1 277331 IUBPKAQOGIZZMD-UHFFFAOYSA-N 280.415 3.360 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccccc2)cc1OC 450845 PYWMCNDOKCQPQP-CYBMUJFWSA-N 299.370 3.124 0 50 CGAA COc1ccc(C(=O)Oc2ccc(C)cc2C(C)=O)cc1 1215954 GAPJDHSQUABPJT-UHFFFAOYSA-N 284.311 3.425 0 50 CGAA O=C(NCc1ccccc1)c1ccc2ccccc2n1 1507388 NCPJAGWUFAKUJQ-UHFFFAOYSA-N 262.312 3.165 0 50 CGAA CCOC(=O)NC(C)(C)COC(=O)Nc1cccc(C)c1 2819916 KFVPCUITIPKYNX-UHFFFAOYSA-N 294.351 3.068 0 50 CGAA Cc1ccc(C)c(-c2nc(C)sc2CC(=O)O)c1 2884208 QBWJUZWIXSEGQY-UHFFFAOYSA-N 261.346 3.362 0 50 CGAA Cc1cccc(C(=O)N2CCN(c3ccccc3C)CC2)c1 7793150 HQYVDSURZJZBLO-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA CC1(C)C[C@H](NCc2nc3cc(F)ccc3o2)C(C)(C)O1 132588355 WDZBSECLYCOXFM-ZDUSSCGKSA-N 292.354 3.403 0 50 CGAA COc1ccc(Br)cc1N1CCCC1 118521784 SEMKXQUTBZRJSY-UHFFFAOYSA-N 256.143 3.058 0 50 CGAA Cc1ccsc1CNC(=O)CCc1scnc1C 65504581 FROFLCGWCJGIPJ-UHFFFAOYSA-N 280.418 3.070 0 50 CGAA CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC1CCCC1 170591994 DWJIOXRCICKTNF-INIZCTEOSA-N 289.419 3.472 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1cc(-c2ccccc2)on1 815028 NSLWTPGSAPJACL-GFCCVEGCSA-N 270.332 3.356 0 50 CGAA CC[C@H](C)NC(=O)c1cc(C(=O)c2ccc(C)cc2)c[nH]1 1399066 URAMVRSIZIHSMN-LBPRGKRZSA-N 284.359 3.082 0 50 CGAA COC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1 1399007 DMJSGVWEUDHQKR-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA COc1ccc2ccccc2c1CNC[C@@](C)(O)C1CC1 313876579 AQKLBGXPJDELHQ-GOSISDBHSA-N 285.387 3.099 0 50 CGAA CC1(C)[C@H]2CCCC[C@H]2[C@@H]1NC[C@@H]1CCc2nccn2C1 328646930 SWVSWNRLIPXDAG-IVSAIRAKSA-N 287.451 3.250 0 50 CGAA S=C(NCCCc1ccccc1)NCc1ccccc1 6344174 JILFWKMHJYDGCW-UHFFFAOYSA-N 284.428 3.284 0 50 CGAA COC(=O)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 33559116 AACAUMWOLGDAOQ-UHFFFAOYSA-N 287.706 3.065 0 50 CGAA O=C(NCc1ccco1)c1cc(Br)cs1 6883813 JCZGJJVORKUBOS-UHFFFAOYSA-N 286.150 3.034 0 50 CGAA Cc1occc1C(=O)N1CC[C@H](c2ccccc2F)C1 77386757 CJOHKKSMYICOSO-LBPRGKRZSA-N 273.307 3.357 0 50 CGAA c1coc(-c2noc(CN3CC4(CC4)c4ccccc43)n2)c1 172641579 QDLFMFRFMRYUDU-UHFFFAOYSA-N 293.326 3.381 0 50 CGAA C[C@@H](C(=O)O)C(=O)N1CCCC[C@@H]1c1cccc(Cl)c1 263545511 GOPKLKMSQLMGIB-ZWNOBZJWSA-N 295.766 3.114 0 50 CGAA Nc1nc(C2CC2)c(Br)cc1Br 238852610 GNWLTXHHONTKSR-UHFFFAOYSA-N 291.974 3.066 0 50 CGAA COc1ccc(-c2cncc(C(=O)N[C@H](C)C3CC3)c2)cc1 177055977 CXXQZNVEJJJMPV-GFCCVEGCSA-N 296.370 3.286 0 50 CGAA CCOC(=O)C[C@H]1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 149606261 ASJACRYUKHUULD-XYYAHUGASA-N 297.395 3.118 0 50 CGAA CC(C)(C)OC(=O)Nc1cnccc1C(F)(F)F 95630148 QMNYTBCUQSYLNR-UHFFFAOYSA-N 262.231 3.447 0 50 CGAA Cc1c([C@H](NCc2cnn(C)n2)C(C)C)oc2ccccc12 289398365 SFBAVYKWVMGYIX-MRXNPFEDSA-N 298.390 3.357 0 50 CGAA Cc1noc(C)c1C(=O)N[C@H]1CCC(C)(C)C[C@@H]1C 177636398 GADXUHKRXSEKQV-CABZTGNLSA-N 264.369 3.236 0 50 CGAA Cn1nc(C2CC2)nc1-c1csc2c1CCCC2 95521790 ZSEFXQYFPIKCGX-UHFFFAOYSA-N 259.378 3.300 0 50 CGAA CC(C)Nc1cc(CC[C@@H]2COc3ccccc3O2)ncn1 244718985 LUQPYWPFWWQIRI-CQSZACIVSA-N 299.374 3.070 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1cccnc1 247466450 RMRCQKCGHHQMGH-CKEIUWERSA-N 280.371 3.488 0 50 CGAA C[C@@H]1[C@@H](N(CCCN)Cc2ccco2)CCC[C@H]1C 242750559 ZSXDGBYADISEHJ-YCPHGPKFSA-N 264.413 3.255 0 50 CGAA Cc1ccc(CN2CC3(CCOCC3)[C@@H]2C2CC2)s1 293650298 MYQVYFZINYRQMF-HNNXBMFYSA-N 277.433 3.448 0 50 CGAA c1ccc(NCCCN[C@@H]2CCOC3(CCC3)C2)cc1 294643146 BEEXPSPCXGHECR-MRXNPFEDSA-N 274.408 3.180 0 50 CGAA Cc1ccc(CNCc2ccc(OC(C)(C)C)nc2)o1 180890572 UVGQIAVVKPMAMG-UHFFFAOYSA-N 274.364 3.450 0 50 CGAA CCOc1ccccc1OCc1nnc(C2CCC2)n1C 181430589 CSDRUCCSSIJPRB-UHFFFAOYSA-N 287.363 3.060 0 50 CGAA CCOC(=O)c1cc(F)c(Cl)cc1Br 263622698 ABMTWKXAUMKORK-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA Fc1cnc(-c2ncc(C(F)(F)F)cc2F)nc1Cl 261494840 LJNUTWSIEAPQEQ-UHFFFAOYSA-N 295.598 3.489 0 50 CGAA C[C@@H]1C[C@H]1c1ccc(/C=C/c2nnc([C@@H]3CCOC3)o2)o1 299740926 CFJGABBIFRWKBE-OHHHLRODSA-N 286.331 3.460 0 50 CGAA Cc1cc(Cn2ccnc2-c2ncccc2F)cnc1C 1940195852 RIFUUDQIPCCYSP-UHFFFAOYSA-N 282.322 3.144 0 50 CGAA CC(C)NC[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 725243713 DPFDNYCLKLLIIF-BETUJISGSA-N 270.417 3.068 0 50 CGAA CC(=O)NC(C)(C)C[C@H](C)NC1(c2ccccc2C)CC1 584886163 YEAXLNIZYUYMET-AWEZNQCLSA-N 288.435 3.267 0 50 CGAA COc1c(F)cc(COc2ccc(CO)cc2)cc1F 241515619 OGNXXUWDUBZFBE-UHFFFAOYSA-N 280.270 3.045 0 50 CGAA O=C([C@H]1CCCO1)N(Cc1ccsc1)c1ccccc1 270087773 OCMLRYNHVQOFCR-OAHLLOKOSA-N 287.384 3.460 0 50 CGAA C/C(=C\C(=O)NC[C@H]1CCO[C@H](C)C1)c1ccccc1 271595818 TWUMLASGDCGCJZ-XGWPRKDGSA-N 273.376 3.021 0 50 CGAA CC1(C)[C@@H]2CN(c3ncc(C(F)(F)F)s3)C[C@H]21 276831113 VCKHCNHPSJLLAU-RNFRBKRXSA-N 262.300 3.254 0 50 CGAA C[C@@H]1COCC[C@@H]1c1nc(Cc2ccc(Cl)cc2)no1 194893182 SPWRPWVDKSKRRC-MFKMUULPSA-N 292.766 3.454 0 50 CGAA Clc1ccc(CN2CCSC3(CCCCC3)C2)nn1 585117548 LBBOHGQWHGAWGR-UHFFFAOYSA-N 297.855 3.382 0 50 CGAA CCOP(=O)(CCCN1CCC=C(F)C1)OCC 585117061 QAFPMOPXQWXWAJ-UHFFFAOYSA-N 279.292 3.202 0 50 CGAA O=C(CCN1CCCCCC1)Nc1cccc(F)c1 178114 XAFMPBSYMSOAGQ-UHFFFAOYSA-N 264.344 3.030 0 50 CGAA O=C(NCc1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 342939 NTQWGHKRZKZVRL-HZPDHXFCSA-N 251.329 3.107 0 50 CGAA O=C(NC(c1ccccc1)c1ccccc1)C1CC1 474934 WLWBODPRZYMGNI-UHFFFAOYSA-N 251.329 3.302 0 50 CGAA Cc1nc(-c2ccc([C@H]3CNC(=O)C3)cc2)c(C)s1 1875247206 FQNIJRDDIAMDFR-CYBMUJFWSA-N 272.373 3.030 0 50 CGAA O=C(O)/C=C/c1cc(C(F)(F)F)ccc1Cl 2504970 BRSLZIOZUPZJMY-DAFODLJHSA-N 250.603 3.457 0 50 CGAA in-vitro Cn1ccnc1NC(=O)C1CCC(C(C)(C)C)CC1 1529152589 MTEHXAWMCMXDNM-UHFFFAOYSA-N 263.385 3.211 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(Cc1cccc(O)c1)C2 1704297125 IBAQDGFUQVPDNG-IAGOWNOFSA-N 275.392 3.173 0 50 CGAA C[C@@H](CCc1ccccc1)Nc1ncc(F)c(N(C)C)n1 1772703442 FXGADWOCJPAQCT-LBPRGKRZSA-N 288.370 3.115 0 50 CGAA COc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)c1 16029447 RHVXVECUQSIFNS-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA FC(F)(F)c1cc(Br)cc2[nH]cnc12 16158722 SLVHWGQGUCBGGP-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA Cc1ccc(N2CCN(Cc3ccc(C)o3)CC2)cc1 16662658 CLHSRJATFSAGOO-UHFFFAOYSA-N 270.376 3.219 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2sc(C(=O)O)cc2C1 165354522 KQTGEVZDEWBXMN-UHFFFAOYSA-N 297.376 3.130 0 50 CGAA Cc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 439470 WZJLTZGBHVFWQZ-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA CC1=N/C(=C/c2ccc(Cl)cc2Cl)C(=O)O1 3173990 OIZAMLRVVCTDMJ-ONNFQVAWSA-N 256.088 3.310 0 50 CGAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)CCC(=O)O)cc1 2769959 ABXQLXPCAHMEGS-VXGBXAGGSA-N 277.364 3.242 0 50 CGAA C/C=C/c1ccc(OCCN[C@H](C)CC)c(OC)c1 2823931 JEHZDJMLLHHFOG-VUDGCMKMSA-N 263.381 3.495 0 50 CGAA O=C(Nc1nccs1)c1ccc2ncsc2c1 3370398 DGSMDZPZRFLOBU-UHFFFAOYSA-N 261.331 3.005 0 50 CGAA OCCNCCCCCOc1ccc(Cl)cc1Cl 2900051 OIGIMRVRGOHJML-UHFFFAOYSA-N 292.206 3.124 0 50 CGAA CCOc1cccc(C(=O)N(CC)Cc2ccncc2)c1 6714254 KXYOTCRVNFUEFX-UHFFFAOYSA-N 284.359 3.143 0 50 CGAA O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1ccco1 6746503 NLEFEQGIXAGDPM-AWEZNQCLSA-N 287.315 3.090 0 50 CGAA Nc1c(Br)cc(Cl)cc1Br 157261 XEYLQXUJSOJWJV-UHFFFAOYSA-N 285.366 3.447 0 50 CGAA in-vitro CCN(CC)C[C@@H](O)COc1ccc(C(C)C)c(C)c1 5794685 VFUKWJKQXBTODT-OAHLLOKOSA-N 279.424 3.200 0 50 CGAA O=C1CCC[C@H](c2ccc(-c3cc(F)ccc3CO)cc2)N1 904796843 PFJRQQIZJXCASH-QGZVFWFLSA-N 299.345 3.326 0 50 CGAA c1cncc(Oc2cccc(OC[C@H]3C[N@]3CC3CC3)c2)c1 1875384140 CRRUOMRFQSJQTO-QRWLVFNGSA-N 296.370 3.347 0 50 CGAA C[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1nccn1C(F)F 247466033 IVMMLTNKQXFDHG-IJLUTSLNSA-N 269.339 3.431 0 50 CGAA Cc1ccccc1C[C@H](C)N(C)C(=O)OCCCF 841514738 MYQXEENFWXJSKC-ZDUSSCGKSA-N 267.344 3.354 0 50 CGAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1 49258 GRJSHNJANCFLIS-QWRGUYRKSA-N 287.812 3.007 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(N(C)C)cc2)c1C 122327 RPKWMHXHBVPAJR-UHFFFAOYSA-N 298.386 3.387 0 50 CGAA S=C(NCc1ccco1)Nc1cccc(Cl)c1 370130 XZASDBXSWFBNQH-UHFFFAOYSA-N 266.753 3.420 0 50 CGAA COc1cc(F)cc(-c2ccc(CN(C)C)cc2CO)c1 2356157820 SHZSDBRGTCPAPK-UHFFFAOYSA-N 289.350 3.055 0 50 CGAA O=C(CCNc1ccc(F)cc1)c1ccc2c(c1)OCO2 2521056 LMFTWEOATGQZSI-UHFFFAOYSA-N 287.290 3.239 0 50 CGAA COc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1 2532552 CCRAGMOPTBNFNK-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA Cc1cccc2c(CO)cn(C(=O)OC(C)(C)C)c12 2563740 MVJAYBRLSHLWPC-UHFFFAOYSA-N 261.321 3.225 0 50 CGAA in-vitro Cc1cc(OCCCCCCNCCO)cc(C)c1Cl 2899496 SCZWRUHDENJKAD-UHFFFAOYSA-N 299.842 3.478 0 50 CGAA CCOc1ccccc1OCCCNCc1ccco1 3001788 DIMMCISOJWLKDL-UHFFFAOYSA-N 275.348 3.237 0 50 CGAA CC(C)CC(=O)Nc1cccc(NC(=O)CC(C)C)n1 6883256 WZNZWYULBRTMJK-UHFFFAOYSA-N 277.368 3.051 0 50 CGAA Cc1occc1CN(CCc1nccs1)C(C)C 414407268 KNIFXVWMCTUVDO-UHFFFAOYSA-N 264.394 3.498 0 50 CGAA CC(=O)C[C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O 100056337 JFIXKFSJCQNGEK-LBPRGKRZSA-N 298.294 3.203 0 50 CGAA in-vitro C[C@@H](Cn1c(=O)oc2cccnc21)C1CCCCC1 418905375 PIVRELNGRSXUIU-NSHDSACASA-N 260.337 3.206 0 50 CGAA CCOC(=O)c1sc(N)nc1-c1ccc(Cl)cc1 25758917 ZEOCGUADOVEENE-UHFFFAOYSA-N 282.752 3.222 0 50 CGAA Cc1ccc(-c2cc(C(=O)NCc3occc3C)on2)cc1 343612489 HVBVDVOSOGCCIP-UHFFFAOYSA-N 296.326 3.481 0 50 CGAA N[C@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1 66354432 LGSNQVMIVAHETM-ROUUACIJSA-N 266.388 3.003 0 50 CGAA Oc1cccc2c(I)cccc12 33414800 YLGOKRRRCVJVLM-UHFFFAOYSA-N 270.069 3.150 0 50 CGAA C[C@@H]1CN(C(=O)C2(C)CC2)CC[C@H]1c1ccccc1 119641872 YRHIHDXANLXZJK-UKRRQHHQSA-N 257.377 3.439 0 50 CGAA Oc1ccccc1-c1ccnc(SC(F)F)n1 1405294 HNJWHUZNANOAJX-UHFFFAOYSA-N 254.261 3.164 0 50 CGAA c1ccc(C[n+]2cc3ccc4ccccc4n3c2)cc1 38880232 BGOLGQDGFQTAEX-UHFFFAOYSA-N 259.332 3.428 0 50 CGAA COC[C@H](NCC1=Cc2cc(Cl)ccc2OC1)C1CC1 121365134 WDVGUFOLJLUPKX-HNNXBMFYSA-N 293.794 3.130 0 50 CGAA CC[C@@H]1CCC[C@@H](NS(=O)(=O)CCC(C)(C)C)C1 170637317 ZRIYEVHBEQEMPV-CHWSQXEVSA-N 275.458 3.311 0 50 CGAA C(=C/[C@@H]1CCCN1c1ncnc2[nH]cnc12)\c1cccs1 368780316 UMCQYKZGNIOHAG-QRGHLMKCSA-N 297.387 3.097 0 50 CGAA Cc1cc(C)n(Cc2ccc(C(=O)NC3(C)CCC3)cc2)n1 125661501 USXRXGXSZGTLEY-UHFFFAOYSA-N 297.402 3.221 0 50 CGAA COC[C@@H]1CCCN1Cc1cccc2c(C)c(C)[nH]c12 215295594 VVVOXHSAIPMCKQ-HNNXBMFYSA-N 272.392 3.396 0 50 CGAA CC1(NCc2cccc(Br)c2)CCC1 160006367 GEWMUTVUXZQMGA-UHFFFAOYSA-N 254.171 3.481 0 50 CGAA Cc1nn(Cc2ccccc2)c(C)c1-c1cncnc1 426371117 PFVSAJOJPKLNMS-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA CCO[C@@H](C)C(=O)N(Cc1ccccc1Cl)C1CC1 426529184 BBCVGGGLBWWOIQ-NSHDSACASA-N 281.783 3.256 0 50 CGAA COc1cccn(CC23CC4CC(CC(C4)C2)C3)c1=O 95511311 PUQQDKGOLBZGTE-UHFFFAOYSA-N 273.376 3.073 0 50 CGAA CCn1ccc(CN2CCC(c3ccccc3OC)CC2)n1 252497497 QJNYIPUHTRCQRF-UHFFFAOYSA-N 299.418 3.291 0 50 CGAA CCOC(=O)Cc1cc(F)c(Cl)c(Cl)c1 263623122 DVJIHHQUPBWXAV-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA CC(C)Oc1cccc(NC(=O)N2C[C@H]3CC[C@H]2C3)c1 297317243 KWPMOZGGKQITKB-JSGCOSHPSA-N 274.364 3.490 0 50 CGAA COCC[C@@H]1CCCN(Cc2cccc3cnccc23)C1 670462202 XTDFHSXONMYWTJ-HNNXBMFYSA-N 284.403 3.483 0 50 CGAA Oc1nc(-c2coc(C3CCC3)n2)nc2ccccc12 630386498 WRSWJCMYWYYKRD-UHFFFAOYSA-N 267.288 3.258 0 50 CGAA C[S@@](=O)c1c(Cl)cccc1NC(=O)[C@H]1CC=CCC1 408513065 QFROKWFDNKMCGM-APBUJDDRSA-N 297.807 3.372 0 50 CGAA Cc1ccc2ncnc(N3CCC([C@@H]4CCCO4)CC3)c2c1 190359837 OVQAMQIRIXBWFR-KRWDZBQOSA-N 297.402 3.334 0 50 CGAA c1cc(C2(c3noc(-c4nccs4)n3)CCC2)ccn1 656035294 YTQSLTMWODHFAC-UHFFFAOYSA-N 284.344 3.058 0 50 CGAA Cc1cnc(C(=O)N2CC[C@H](c3ccccc3)C2)c(C)c1 779881113 DXMCULJNRIWMBU-INIZCTEOSA-N 280.371 3.328 0 50 CGAA CSc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 401733 WBWJXFJNJSYIPP-QWHCGFSZSA-N 293.388 3.238 0 50 CGAA in-vitro Cc1cc(CC(=O)Nc2onc(C)c2-c2ccccc2)on1 1506412245 VMTSFFKPDZKPJJ-UHFFFAOYSA-N 297.314 3.128 0 50 CGAA O=C1C[C@H](c2ccc(-c3ccc(F)cc3)cc2)CN1 1857738405 GVDWQOFFPUSXFF-AWEZNQCLSA-N 255.292 3.096 0 50 CGAA O=C(Cc1ccccc1)Nc1cc(C(=O)O)ccc1Cl 3017588 RXEIBBRGRPOADF-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA CC[C@@H](Nc1nccnc1N(C)C)c1ccc(OC)cc1 1704344112 NYYXDBARBNQSEE-CQSZACIVSA-N 286.379 3.114 0 50 CGAA Oc1cccc(-c2cncc(Br)c2)c1 145426107 JWDAMDYGEXCZJT-UHFFFAOYSA-N 250.095 3.217 0 50 CGAA Cc1cc(C)nc(N2CCC(c3ccnc(O)c3)CC2)c1 1772817017 DRMVXHPSKMWBIJ-UHFFFAOYSA-N 283.375 3.183 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccccc2F)C1 12864962 MLSCDEKVQLXLII-PHIMTYICSA-N 250.317 3.336 0 50 CGAA Cc1ccc(C(=O)NCc2ccccc2Br)o1 13327408 WBJIDWNKDWSBOD-UHFFFAOYSA-N 294.148 3.281 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(N2CCCCC2)cc1 14401838 HDKVFQHWVVSNKL-ZDUSSCGKSA-N 260.381 3.205 0 50 CGAA O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1 14658321 APZYKUZPJCQGPP-UHFFFAOYSA-N 289.375 3.141 0 50 CGAA biogenic,in-vitro Cc1nnc2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccccc3n12 17861837 UMMZHNHWLVZFAF-TXEJJXNPSA-N 295.390 3.068 0 50 CGAA Cc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cn1 19794498 QBKMDYRKTASGLV-UHFFFAOYSA-N 292.342 3.202 0 50 CGAA CC(=O)O[C@@H](C(=O)c1ccc(N(C)C)cc1)c1ccccc1 2529414 KJIXWDLLNFAERA-GOSISDBHSA-N 297.354 3.240 0 50 CGAA CCOc1cccc(C(=O)Nc2cccc(OC)c2)c1 444621 WNOPEPYIONPTIR-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1 3908438 KSXQLZCNNGSJOL-UHFFFAOYSA-N 284.271 3.196 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)OC[C@@H]1CCCO1 6331459 FDTBAKYYAPACIF-NSHDSACASA-N 289.253 3.433 0 50 CGAA Cc1cc(C)cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1 4794907 QNUHUHOPGVWUQM-KGLIPLIRSA-N 275.348 3.133 0 50 CGAA c1cc(OC[C@@H]2C[N@]2C2CCC2)cc(C2CCOCC2)c1 1875379044 MGOPECOJYCOGKI-PKOBYXMFSA-N 287.403 3.196 0 50 CGAA C[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1nnc(C2CCC2)o1 685939535 DSMDHPVUAWZQQN-MRVWCRGKSA-N 275.396 3.490 0 50 CGAA O=C(OCc1ccccc1F)c1ccc(-n2cccn2)cc1 4727265 RRTXRUQNUFKHAM-UHFFFAOYSA-N 296.301 3.368 0 50 CGAA CC[C@@H](C)Nc1cc(C)nc2c3c(C)cc(C)nc3nn12 2357403 ODECGTHPQBVUPZ-SNVBAGLBSA-N 283.379 3.413 0 50 CGAA CCc1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1 63630 UADDVZWGSJCVKY-UHFFFAOYSA-N 297.354 3.469 0 50 CGAA COc1cccc(CNCc2cccc(F)c2)c1OC 172219 JFVHQTYWRZCSBN-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1ccc(Cl)cn1 318382 XLSSQIHTHCYXHB-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA CCCN1CCC(N[C@@H](C)c2ccc(F)cc2)CC1 757223 CKHJWDYYBWJWKB-ZDUSSCGKSA-N 264.388 3.351 0 50 CGAA O=C(Nc1nccs1)c1ccc(Br)s1 1518277 UMSIHSUHJNCUDJ-UHFFFAOYSA-N 289.179 3.219 0 50 CGAA CCCCc1ccc(NC(=O)CCCC(=O)O)cc1 2166038 QNBKUVMCEMBWBM-UHFFFAOYSA-N 263.337 3.223 0 50 CGAA Cc1cccc2cc(-c3cnc4cnccn34)cnc12 2356164775 GKABMKJRVWZSRR-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA O=C1CCC(=O)N1c1ccc2c(c1)oc1ccccc12 3684391 BQAIGERGJPVANG-UHFFFAOYSA-N 265.268 3.239 0 50 CGAA O=C(CCc1cccs1)Nc1ccc(C(=O)O)cc1 4540247 OAFKMHLLGDOPGB-UHFFFAOYSA-N 275.329 3.018 0 50 CGAA COc1cccc(CSc2nnc(C)s2)c1 6727050 QJHLFCPITWIETQ-UHFFFAOYSA-N 252.364 3.147 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccco1 4943296 SSLQUDWOKIWTSL-JTQLQIEISA-N 279.723 3.017 0 50 CGAA CC(=O)N1N=C(c2cccc(O)c2)C[C@@H]1c1ccc(C)cc1 6697597 ULMFHQFGLJRRKF-GOSISDBHSA-N 294.354 3.398 0 50 CGAA Cc1ccc(-c2nc(C)ncc2C)c(-n2cccn2)c1 67649904 UKLQLNMXGCTPLX-UHFFFAOYSA-N 264.332 3.255 0 50 CGAA O=C(O)/C=C/c1ccc(Br)cc1Cl 63772423 IQASDWBWCLYMJB-DUXPYHPUSA-N 261.502 3.200 0 50 CGAA in-vitro Cc1cc(C)cc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c1 21806864 HWYRLVYJRMOAHN-UHFFFAOYSA-N 297.280 3.308 0 50 CGAA CCOc1ccccc1[C@H](CC)NC(=O)N1CCCCO1 283633052 IFPPXSYVOQHPAB-AWEZNQCLSA-N 292.379 3.273 0 50 CGAA Cc1ccccc1CSCc1nc(C2CC2)n[nH]1 65374051 YRCILTLDADRVDP-UHFFFAOYSA-N 259.378 3.424 0 50 CGAA O=C(N1C[C@@H]2CCC[C@H]21)C1(C(F)(F)F)CCCC1 334910861 GOEYJNWZPJJRQN-VHSXEESVSA-N 261.287 3.120 0 50 CGAA COC(=O)c1ccc(C(=O)c2ccc(C)cc2)cc1 6070816 VOWAVMDPONAQPR-UHFFFAOYSA-N 254.285 3.013 0 50 CGAA Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72115843 PPYDWDDZALMEQF-ZDUSSCGKSA-N 269.348 3.247 0 50 CGAA Cc1ccccc1-c1nc(CN[C@@H](C)c2ccco2)no1 253427103 DFAULOLJDJFGTP-LBPRGKRZSA-N 283.331 3.489 0 50 CGAA Clc1ccc(CN(Cc2cccnc2)C2CC2)o1 215795102 YGHPACGKCIVUSF-UHFFFAOYSA-N 262.740 3.493 0 50 CGAA CO[C@@H](C(=O)N1CC[C@H]1c1ccccc1)c1ccccc1 357261768 RNEQYDQTKJAPSF-DLBZAZTESA-N 281.355 3.348 0 50 CGAA CN(Cc1ccno1)C(=O)CCCc1ccc(Cl)cc1 77302175 PBGSICOOHIEOKE-UHFFFAOYSA-N 292.766 3.309 0 50 CGAA C[C@@H]1CCC[C@H](OCC(=O)N2CCC[C@H]2c2ccc[nH]2)C1 241816021 SEXFZWWVDTUAMB-YCPHGPKFSA-N 290.407 3.274 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1CCC[C@H]1c1cccnc1 339245195 GPZAXBUMXCNDMH-YOEHRIQHSA-N 296.370 3.213 0 50 CGAA CC(C)c1cccc(NC(=O)NCC2CCOCC2)c1 194808853 LUEFTZODTXUQCY-UHFFFAOYSA-N 276.380 3.358 0 50 CGAA Cc1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)ccn1 426501925 UDVYERAVKSDJFQ-OAHLLOKOSA-N 282.387 3.450 0 50 CGAA Fc1ccc2ncc(-c3ccc(-n4ccnc4)nn3)cc2c1 426369933 LHPOCFPJGRAKJH-UHFFFAOYSA-N 291.289 3.017 0 50 CGAA CN(c1ccccc1NC(=O)c1cn[nH]c1)C1CCCC1 162441460 USJFHRHWFUQVTE-UHFFFAOYSA-N 284.363 3.041 0 50 CGAA CCCc1nnc(N2CC[C@@H](c3ccc(F)cc3)C2)o1 95362564 YLNAOBQEBAXRRO-GFCCVEGCSA-N 275.327 3.155 0 50 CGAA Cn1nc(C2CCCC2)nc1[C@H](O)c1ccccc1Cl 95363140 FIOPXUPEFKESFS-CYBMUJFWSA-N 291.782 3.208 0 50 CGAA COCC1(NC(=O)Nc2cccc(SC)c2)CCCC1 96138017 FVKWWLAXWZCCEN-UHFFFAOYSA-N 294.420 3.489 0 50 CGAA CC(C)Oc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96139229 SJDWKVSTCHAIDK-LBPRGKRZSA-N 274.320 3.028 0 50 CGAA CCSCCNC(=O)Nc1cc(C)ccc1C 95497343 CCPUCHDVJZNMSU-UHFFFAOYSA-N 252.383 3.178 0 50 CGAA CO[C@H](C)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1 824255852 DPYINLXQOVBRKC-LLVKDONJSA-N 289.379 3.389 0 50 CGAA CCCOC[C@@H]1CCN(Cc2c(F)ccc(F)c2F)C1 670435787 XTRNNSRHQAKZQO-LLVKDONJSA-N 287.325 3.352 0 50 CGAA Cn1nc(Cl)c2cc(F)c(Br)cc21 71790130 AIKQPKXPTSVBRM-UHFFFAOYSA-N 263.497 3.128 0 50 CGAA in-vitro Nc1ccnn1-c1ccc([C@@H]2C[C@H]2c2ccccc2)cn1 1875304760 UMMWJJFPNDKQSI-GJZGRUSLSA-N 276.343 3.121 0 50 CGAA C[C@@]1(Cc2ccc(C(F)F)cc2)CCCN1CCC(=O)O 1776007379 PCEWZADECYWOSK-INIZCTEOSA-N 297.345 3.496 0 50 CGAA CCc1ccnc(C(=O)Nc2cnoc2C(C)C)c1 1337409557 LRYIGTLRYJAUDO-UHFFFAOYSA-N 259.309 3.008 0 50 CGAA Cc1ccc(N)c(Br)c1Br 59407610 DHYIHBHQKUMCIO-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA in-vitro C[C@@H]1C[C@@H](CC(=O)N2CCOC(C)(C)C2)CC(C)(C)C1 170620614 LUKBVVLZTPRKEM-KGLIPLIRSA-N 281.440 3.476 0 50 CGAA Cn1c(Cl)cnc1CNc1ccc2sncc2c1 170616345 CSSDJSDSVXAGMG-UHFFFAOYSA-N 278.768 3.295 0 50 CGAA CCc1ccccc1C(=O)N1CCC[C@]2(CCC[C@H]2O)C1 1704312264 HUBDEMJWEGUKOA-SJLPKXTDSA-N 287.403 3.016 0 50 CGAA O=C(NCc1ccco1)c1ccc2c3c(cccc13)CC2 617920 JAUBROZJPPYPJM-UHFFFAOYSA-N 277.323 3.461 0 50 CGAA O=C(/C=C/c1ccccc1)NC[C@H]1OCCc2ccccc21 270982 UDKXLFOJLAPTRA-DOJUMQAQSA-N 293.366 3.130 0 50 CGAA CC(C)C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1 5073147 KFTYVYUHWZINPU-UHFFFAOYSA-N 280.331 3.015 0 50 CGAA CN(Cn1nnc2ccccc21)c1ccc(Cl)cc1 5328808 HGCQYORAJLJGSR-UHFFFAOYSA-N 272.739 3.179 0 50 CGAA O=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1 13114041 GIDUYOLVTNVGNP-UHFFFAOYSA-N 295.367 3.124 0 50 CGAA c1csc([C@H]2NCCc3c2[nH]c2ccccc32)c1 19688736 ORBSTHZLNWEZID-OAHLLOKOSA-N 254.358 3.465 0 50 CGAA Cc1cc(C)c(OCCCCN2CCOCC2)c(C)c1 19720323 CSMPGQFRFJEGSV-UHFFFAOYSA-N 277.408 3.103 0 50 CGAA CCOC(=O)c1ccc(NC(=O)N2CCCC[C@@H]2C)cc1 399642 QEGUGIGTHDLSKR-LBPRGKRZSA-N 290.363 3.270 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2ccncc2)cc1C 4802452 ZRHXVWOVOOMHNA-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA Cc1ccc(C(=O)O[C@@H](C)CN2CCCCC2)cc1 4552914 ZEFKAOCINHDRSC-AWEZNQCLSA-N 261.365 3.026 0 50 CGAA C(=C/c1ccccc1)\CN1CCc2[nH]nc(C3CC3)c2CC1 1857709374 UJMJHXNSKMNBDV-QPJJXVBHSA-N 293.414 3.401 0 50 CGAA O=C(NCc1ccccc1)c1cc2ccccc2o1 133087 PXXKUMAFAKTNRF-UHFFFAOYSA-N 251.285 3.363 0 50 CGAA O=C(O)[C@H](c1ccc(Br)cc1)C1CCC1 19726523 VBZOCDPAOXVRDX-NSHDSACASA-N 269.138 3.417 0 50 CGAA in-vitro CC(C)(C)OC(=O)Oc1cncc(Br)c1 35270351 PTJSDWLLHABFKV-UHFFFAOYSA-N 274.114 3.158 0 50 CGAA in-vitro c1ccc([C@H]2CCN(CCNC3CCCC3)C2)cc1 50600904 NVNMABOONBOTMC-INIZCTEOSA-N 258.409 3.008 0 50 CGAA O=C(c1cc(F)c(F)cc1Cl)n1nnc2ccccc21 52920 LUXOMVBFPISBTI-UHFFFAOYSA-N 293.660 3.051 0 50 CGAA O=C(O)c1ccc(NC(=O)[C@@H]2C[C@H]2Cc2ccccc2)cc1 833318544 JPZIDWBLNJESJC-GDBMZVCRSA-N 295.338 3.202 0 50 CGAA COc1ccc(OC)c(C(=O)c2coc3ccc(O)cc23)c1 36645 ZZXSSXYHBWCWGF-UHFFFAOYSA-N 298.294 3.387 0 50 CGAA CC(=O)Oc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 60661 ZSMDTZWAUZQIJS-GFCCVEGCSA-N 283.327 3.103 0 50 CGAA Cc1c(NCc2ccccc2)c(=O)n(-c2ccccc2)n1C 128506 APSZDFPZMDIDBA-UHFFFAOYSA-N 293.370 3.097 0 50 CGAA CCOc1ccccc1NC(=O)Cc1ccccc1 272572 UHWOJCDJBCWXKC-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)OC2 282069 KKKXCYDXAWDEGW-UHFFFAOYSA-N 286.262 3.140 0 50 CGAA COc1cccc(C(=O)N[C@@H](C)CCc2ccccc2)c1 860140 VCXOFTBPXAKNEC-AWEZNQCLSA-N 283.371 3.446 0 50 CGAA biogenic COc1ccc(N(C(C)=O)c2nc3ccccc3[nH]2)cc1 1514703 OXXHSRLOJJBGCQ-UHFFFAOYSA-N 281.315 3.256 0 50 CGAA CCCCOC(=O)c1cocc1C(=O)OCCCC 1655646 MBEAJCADYVDFCS-UHFFFAOYSA-N 268.309 3.193 0 50 CGAA CCC(CC)C(=O)NCCc1c[nH]c2cc(OC)ccc12 2134313 YEXNAHXHHYVUGB-UHFFFAOYSA-N 288.391 3.271 0 50 CGAA biogenic COc1cc2c(cc1-c1ocnc1CC1CC1)OCO2 2356138179 HAVQOQXCQXDGFS-UHFFFAOYSA-N 273.288 3.031 0 50 CGAA OCCNCc1ccccc1OCc1ccc(Cl)cc1 2845823 AANJUNIAPKHKBE-UHFFFAOYSA-N 291.778 3.001 0 50 CGAA Cc1cc(OCCOCCNC(C)C)cc(C)c1Cl 2975087 OMLVVIWJFYCDRC-UHFFFAOYSA-N 285.815 3.350 0 50 CGAA O[C@H](/C=C\c1ccccc1)[C@H](O)/C=C\c1ccccc1 254825106 AVIIWHKOUNFPIY-NQSJPCFUSA-N 266.340 3.135 0 50 CGAA COc1cccc2cc(C(=O)Nc3nccs3)oc12 8960580 ZSOGPZUYLRAYRS-UHFFFAOYSA-N 274.301 3.150 0 50 CGAA O=C(O)C[C@@H](Cn1cccc1)c1ccc(Cl)cc1 9341732 WYOSTIMAWGMEOL-LBPRGKRZSA-N 263.724 3.400 0 50 CGAA CCCN(C/C=C/c1ccccc1)C(=O)C(=O)c1ccco1 55414114 KKEGQDFETHRBBZ-UXBLZVDNSA-N 297.354 3.414 0 50 CGAA O=C(Nc1ccccc1)O[C@H]1CCC[C@H]2CC[C@H]1O2 101137684 WTQKHWFIEKYSTM-MELADBBJSA-N 261.321 3.335 0 50 CGAA Cc1ccc(Cc2nnc(-c3cc(N)ccc3F)o2)cc1 21663316 HTLSJWQRLFMUFL-UHFFFAOYSA-N 283.306 3.357 0 50 CGAA CCCCC[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 118630423 OFCGMVHPBFKSBP-LSDHHAIUSA-N 286.375 3.388 0 50 CGAA CC[C@H](c1ccc(F)cc1F)N1CCC[C@@H](NC(C)=O)C1 229733581 VDLSCSWLRQPZCE-CZUORRHYSA-N 296.361 3.016 0 50 CGAA O=C(Nc1ccncc1F)N1CC[C@@H](Cc2ccccc2)C1 124880151 DRSCCZKQAQQNHX-AWEZNQCLSA-N 299.349 3.317 0 50 CGAA CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1 125044 VKOUCJUTMGHNOR-UHFFFAOYSA-N 286.327 3.269 0 50 CGAA biogenic,in-vitro CCCc1noc(-c2cccc(Br)c2)n1 430456 RRAIFLPFNOXKNS-UHFFFAOYSA-N 267.126 3.452 0 50 CGAA C[C@H](Oc1ccccc1)c1nc(-c2ccncc2)no1 4385444 CQSMBFUABGGNSU-NSHDSACASA-N 267.288 3.272 0 50 CGAA CC(=O)N1C[C@@]23C=C[C@@H](C[C@H]2CC12CCCCCC2)O3 5817089 RCFHJSCTPLCRAN-ZOBUZTSGSA-N 275.392 3.045 0 50 CGAA biogenic C[C@@]1(NC(=O)c2coc3c2C(=O)CCC3)CC=CCC1 333732603 KDPCTEPMBOGTCV-MRXNPFEDSA-N 273.332 3.027 0 50 CGAA COc1cccc(NC(=S)N2CCCCCC2)c1 7522251 JVFZLKINSPFNRW-UHFFFAOYSA-N 264.394 3.268 0 50 CGAA CC1(C)[C@@H](OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)[C@H]2CCO[C@H]21 252516260 QZQYRPMXSNNKRB-RNUZFXTQSA-N 278.392 3.169 0 50 CGAA Cc1noc2nc(-c3ccccc3)cc(C(=O)NC(C)C)c12 32870342 ADSOKQVVZMLBHQ-UHFFFAOYSA-N 295.342 3.336 0 50 CGAA Cc1ccc(C(=O)O)cc1-c1cccc2c1CCNC2 71754553 VZHQOPWBZCBXHA-UHFFFAOYSA-N 267.328 3.006 0 50 CGAA Clc1cnccc1CN1CCCC[C@H]1CN1CCCC1 215945918 BDFCGYHTHASVHB-HNNXBMFYSA-N 293.842 3.185 0 50 CGAA Cc1c(CN2CCCn3cncc3C2)[nH]c2ccc(F)cc12 72164592 GPFQODWCLSHRIS-UHFFFAOYSA-N 298.365 3.218 0 50 CGAA CCCCNC(=O)c1cccc(Oc2ccncc2)c1 264897750 IJEZVWSAEFSESZ-UHFFFAOYSA-N 270.332 3.404 0 50 CGAA CCc1ccc(C(=O)NCCc2nc3ccccc3s2)[nH]1 223729746 KMLWJSDJJLYOES-UHFFFAOYSA-N 299.399 3.159 0 50 CGAA CCc1cncc(C(=O)N2CC3(CCC3)[C@@H]2C2CC2)c1 291052344 HAVBVVKPTDVIFK-HNNXBMFYSA-N 270.376 3.049 0 50 CGAA CC(C)(NCc1cc[nH]n1)c1ccccc1Br 179328456 YMUCCNDYZWBQDR-UHFFFAOYSA-N 294.196 3.197 0 50 CGAA COC[C@H]1CCC[C@H]1NC(=O)c1cccc(Cl)c1C 220603754 MWPKEZLOAHOARH-BXUZGUMPSA-N 281.783 3.193 0 50 CGAA CSCc1ccc(-c2ccc3c(c2)OCCO3)nc1 426734535 QVCWHKHOMRACBX-UHFFFAOYSA-N 273.357 3.383 0 50 CGAA CNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1 91574755 ZYPYBWKCDPYBER-UHFFFAOYSA-N 286.278 3.189 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](c2cccc(O)c2)C1 95802938 OREMPYMNOPZBEM-LBPRGKRZSA-N 263.337 3.117 0 50 CGAA COc1ccnc(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 426547665 STQZYOAJDKKSOH-CYBMUJFWSA-N 283.375 3.309 0 50 CGAA Cc1cc(F)c(C(=O)N[C@@H](C(C)C)C2CC2)c(F)c1 620035803 VRXWWBIBXFAOND-AWEZNQCLSA-N 267.319 3.438 0 50 CGAA CC1(C)[C@H]2CC=C(CCNC(=O)c3n[nH]c4c3CCC4)[C@@H]1C2 244659826 HJMAJRCFFYDHQZ-JSGCOSHPSA-N 299.418 3.011 0 50 CGAA C[C@H](Cn1ccnc1)NCC1(c2ccc(Cl)cc2)CC1 534655974 IYKOCAVMAPKRSC-CYBMUJFWSA-N 289.810 3.246 0 50 CGAA O[C@H]1CCCN(Cc2ccccc2OC2CCCC2)CC1 293953767 IXRIXNKOTNCLOU-INIZCTEOSA-N 289.419 3.355 0 50 CGAA CC(C)c1cnc(NCCCC[C@H]2CCCO2)nc1 822273297 HNIVCXQFVNFWPU-AWEZNQCLSA-N 263.385 3.361 0 50 CGAA CCC(=O)Nc1cc(NC(=O)C2(C)CC2)ccc1C 822535055 XILKOFIHYBZFHR-UHFFFAOYSA-N 260.337 3.082 0 50 CGAA OCc1cccc(CN[C@@H]2CC3C[C@H]4CC2C[C@@H](C3)C4)c1 828827623 SUQGDGCCQHIOFM-MAQDGTSESA-N 285.431 3.483 0 50 CGAA CCC(=O)c1cccnc1NC(=O)OC(C)(C)C 725346649 UMIHEWHMRUPDNS-UHFFFAOYSA-N 250.298 3.021 0 50 CGAA CC[C@@H](NC(=O)c1cccn1C1CC1)c1cccc(C)n1 584897294 PQAYZVUQMWHITL-CQSZACIVSA-N 283.375 3.408 0 50 CGAA FC(F)c1cc(C2CC2)n(-c2ncnc3scnc23)n1 1875303176 ZSBRQBNONQIWDI-UHFFFAOYSA-N 293.302 3.087 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=CBr)CC1 40450075 IYVCMYUDZHFNJM-UHFFFAOYSA-N 276.174 3.296 0 50 CGAA in-vitro COc1cncc(-c2cc(OC(F)(F)F)ccc2O)c1 1244459737 WOAWPGORBRSRDO-UHFFFAOYSA-N 285.221 3.361 0 50 CGAA Cc1csc(CNc2nnc(CCC(C)C)o2)n1 170592354 AHCKIUPEXCIZSR-UHFFFAOYSA-N 266.370 3.035 0 50 CGAA C[C@H](c1ccco1)N(C)Cc1ccc(C(=O)O)cc1F 574578884 UIJWRBNLZRLKIW-SNVBAGLBSA-N 277.295 3.310 0 50 CGAA CNC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1 584907258 PKESAKNAMLEWSW-UHFFFAOYSA-N 286.278 3.189 0 50 CGAA Cn1cc([C@H]2CCCCCN2C(=O)C2CCCCC2)cn1 19290597 HQDZYGHKEKCWOB-MRXNPFEDSA-N 289.423 3.444 0 50 CGAA COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1 4869847 TWVWQKRHANKZRS-UHFFFAOYSA-N 282.343 3.285 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2ccccc2)c1 6699987 SIPHLOPRLZZRID-ZDUSSCGKSA-N 269.344 3.115 0 50 CGAA Cc1ccc(C)c(NC(=O)Cc2c[nH]c3ncccc23)c1 154495908 HIYIIZMYCHMKMI-UHFFFAOYSA-N 279.343 3.361 0 50 CGAA CC(=O)c1cccc(OCCN2C[C@H](C)C[C@@H](C)C2)c1 4841741 VVYNWWQREPVHQQ-ZIAGYGMSSA-N 275.392 3.246 0 50 CGAA COc1ccccc1CNC(=O)c1ccc(F)cc1Cl 6288769 QRFWQQYLFBKYLH-UHFFFAOYSA-N 293.725 3.418 0 50 CGAA CC(C)(C)SCCN1CC[C@@H]2OCCC[C@H]2C1 242288021 YKLDEPQEAQKERY-STQMWFEESA-N 257.443 3.019 0 50 CGAA CCn1nc(C)c(CNc2nnc(C(C)C)s2)c1C 269387748 UKFVDLCYSCYPLN-UHFFFAOYSA-N 279.413 3.107 0 50 CGAA COc1ccc2c(c1OC)C(=O)N(c1cccc(F)c1)C2 62201 WCUCRAUNXRUJSI-UHFFFAOYSA-N 287.290 3.003 0 50 CGAA CCC(CC)NC(=O)Cc1ccc(Br)cc1 39013 RYOUEZGXUUBWER-UHFFFAOYSA-N 284.197 3.296 0 50 CGAA Cc1cccc(C)c1NC(=O)CNc1ccccc1 50860 YUGPJTFOZWKQKY-UHFFFAOYSA-N 254.333 3.354 0 50 CGAA aggregator CCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1 450070 JBZNYGAOWXFDPN-UHFFFAOYSA-N 297.767 3.015 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2cccnc2)cc1C 1055963 LRCLDRUQNIRXAW-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA Nc1cccc(OCCCCCOc2cccc(N)c2)c1 1765273 XKBRJCSVQIUYGX-UHFFFAOYSA-N 286.375 3.479 0 50 CGAA COc1nccn2c(-c3ccc(F)cc3Cl)cnc12 2356146537 KKGUVLIBELDESK-UHFFFAOYSA-N 277.686 3.197 0 50 CGAA Sc1nnc(CSc2nc3ccccc3s2)o1 2481150 JQUJYSYDBLQZJE-UHFFFAOYSA-N 281.387 3.260 0 50 CGAA OCCCc1nc2ccccc2n1CCOc1ccccc1 2488140 FUELIQRTOLTNFC-UHFFFAOYSA-N 296.370 3.040 0 50 CGAA O=C(O)c1ccc(Cl)c(NCc2ccccn2)c1 4935148 SKPCOLSGCUJYJY-UHFFFAOYSA-N 262.696 3.045 0 50 CGAA NC(=O)c1ccccc1NC(=O)Nc1ccccc1Cl 6729061 REMCEFALAKLDPO-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA O=C1N[C@@H](c2cccc(F)c2)Nc2sc3c(c21)CCC3 213988 JQFJKTCZNNVRCL-CYBMUJFWSA-N 288.347 3.230 0 50 CGAA COc1ccc([C@@]2(C(F)(F)C(F)(F)F)CCCN2)cc1 57330640 WJYDHEHVCXIAAK-LLVKDONJSA-N 295.251 3.472 0 50 CGAA c1ccc(CCCc2noc([C@H]3CCCO3)n2)cc1 113720606 ZHATVSBSNUHLFR-CYBMUJFWSA-N 258.321 3.096 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cccc(F)c1F 227224230 GJVNLPZVLUYNCS-SWHYSGLUSA-N 295.329 3.183 0 50 CGAA CSc1nc(C(=O)N(C)[C@H](C)c2ccncc2)cs1 215329581 XRFUDNFXPSYTST-SECBINFHSA-N 293.417 3.093 0 50 CGAA Fc1ccc2ccnc(N3CCC[C@@]4(CCOC4)C3)c2c1 334617647 BRINLVFFPYMQIO-QGZVFWFLSA-N 286.350 3.381 0 50 CGAA Cc1nnc(-c2ccc(C[C@@H]3CCCCO3)cc2)o1 82161484 IIMVFJCDOXBALZ-AWEZNQCLSA-N 258.321 3.157 0 50 CGAA C[C@H](NC(=O)Nc1cncc(F)c1)c1ccccc1 335741626 BQLABBKGYBVZSI-JTQLQIEISA-N 259.284 3.103 0 50 CGAA CCOC(=O)c1ccc(-c2noc(C(C)C)n2)cc1 42684353 CMVZZJVJFHEEGS-UHFFFAOYSA-N 260.293 3.037 0 50 CGAA COCc1ccc(C(=O)NCC[C@H]2CCc3ccccc32)o1 452313409 JHFHENVSNOUACT-CQSZACIVSA-N 299.370 3.276 0 50 CGAA O[C@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1 198901668 RRVCCPCWJKCTCG-MSOLQXFVSA-N 267.372 3.037 0 50 CGAA CCCc1occc1C(=O)N1CCOCc2ccccc21 240786144 IAWNPWYAGMMQLR-UHFFFAOYSA-N 285.343 3.409 0 50 CGAA C[C@@H]1CC[C@H]2[C@H](C1)C1=C(OC(C)(C)OC1=O)OC2(C)C 252693880 GOPFHADIDRZFKC-VWYCJHECSA-N 280.364 3.369 0 50 CGAA biogenic CC/C=C/CC(=O)N(C)Cc1cc(-c2cccnc2)no1 252493579 NDFBGZFMEVMDLD-SNAWJCMRSA-N 285.347 3.051 0 50 CGAA N=c1ccnc(NC[C@H](c2ccccc2)C2CCCC2)[nH]1 584897050 WPFATDGBVUARNQ-OAHLLOKOSA-N 282.391 3.275 0 50 CGAA Cc1cc(NCC2(C)CCC2)nc(-c2cccnc2)n1 301563005 PEHNWIWCANXTHO-UHFFFAOYSA-N 268.364 3.449 0 50 CGAA CSCc1cccc(CNC(=O)c2ccoc2C)c1 187680907 HVTWYMVHHIKLDF-UHFFFAOYSA-N 275.373 3.381 0 50 CGAA COCCc1ccc(Oc2ncnc3c2CCCC3)cc1 675629870 FFCLUZQVTXKQDQ-UHFFFAOYSA-N 284.359 3.337 0 50 CGAA c1ccc(CCN2CCC(NC3CCCC3)CC2)cc1 221394 VHEQNDBPXMRBBY-UHFFFAOYSA-N 272.436 3.226 0 50 CGAA C[C@@H](CCc1ccccc1)NC1CSCCSC1 1506427475 LRZWRMQQEWIMSN-ZDUSSCGKSA-N 281.490 3.446 0 50 CGAA COc1nc2ccccc2cc1-c1nncc(C)c1C 1875251071 UWSYSOSIGLJAFC-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA CN(CCN(C)C1CCCC1)c1ncc(Cl)cc1F 1529112867 STXUEGGBMSOGKS-UHFFFAOYSA-N 285.794 3.185 0 50 CGAA Cc1nc(C)c(C(=O)N[C@@H](C)c2ccccc2)s1 5183468 HGAQNEBGPVAMRQ-VIFPVBQESA-N 260.362 3.251 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)c1cc3sccc3[nH]1)C2 1857670615 BUJRXCVSCVRCKN-UHFFFAOYSA-N 283.356 3.089 0 50 CGAA COc1ccc(-c2nccn2[C@@H]2CCN[C@@H](C)C2)c(F)c1 1857671934 YDWQNAKQLXXJSX-NWDGAFQWSA-N 289.354 3.011 0 50 CGAA C[C@H](CN1CCc2[nH]nc(C3CC3)c2CC1)c1ccccc1 1857698482 TZIXLRVDIGDQIU-CQSZACIVSA-N 295.430 3.491 0 50 CGAA COc1ccccc1NC(=O)/C=C/c1ccc(C)o1 442960 LBUGLYCXRFECEN-MDZDMXLPSA-N 257.289 3.249 0 50 CGAA Cc1cc(Br)cnc1NC(=O)C(C)(C)C 12359392 DJAJPKVIGCOGCY-UHFFFAOYSA-N 271.158 3.137 0 50 CGAA in-vitro O=C(c1cncc(O)c1)N(C1CC1)[C@@H]1CCc2ccccc21 670778119 MHNURTDGTNTXST-QGZVFWFLSA-N 294.354 3.079 0 50 CGAA c1ccc(-c2nccs2)c(OC[C@H]2C[N@@]2C2CCC2)c1 1875380264 KGVOORGFNLZKOO-ACJLOTCBSA-N 286.400 3.426 0 50 CGAA Cc1ccccc1CN(C=O)Cc1cnc(C(C)(C)C)nc1 1875325180 JFVYKAUDVRLDKF-UHFFFAOYSA-N 297.402 3.241 0 50 CGAA Cc1ccccc1NC1(CN=c2ccnc[nH]2)CCCC1 1875342110 YDMNNMUNAKQPEK-UHFFFAOYSA-N 282.391 3.044 0 50 CGAA Cc1ccncc1C(=O)N(C)c1ccc2[nH]ccc2c1 1875330673 XPMQMTSCWZROPY-UHFFFAOYSA-N 265.316 3.148 0 50 CGAA Cc1conc1CNc1nc(C(F)(F)F)cs1 1336714618 MDQCOZYRXZZJHC-UHFFFAOYSA-N 263.244 3.070 0 50 CGAA CC(=O)[C@@H]1CC(c2ccccc2)=NN1c1ccccc1 4188909 DAHHKWQYTTTWDR-KRWDZBQOSA-N 264.328 3.259 0 50 CGAA NC[C@H]1CC[C@H](CNC(=O)NC2CCCCCCC2)CC1 841609784 BJPKISQLYHIRBV-SHTZXODSSA-N 295.471 3.164 0 50 CGAA Cc1cc(C2CN(C[C@@H]3C[C@H]3c3ccc(F)cc3)C2)no1 2325788814 ISMQVIDJZXBLDE-BBRMVZONSA-N 286.350 3.325 0 50 CGAA COc1ccc(NC(=O)C[C@@]23CCC[C@@H]2C3)c(F)c1 2325791538 NCDJIXMLIYJHPF-BMIGLBTASA-N 263.312 3.353 0 50 CGAA Cc1csc(CN2C[C@H](C(=O)O)CCC23CCCC3)n1 2325792730 INFDZVOBSSKLPH-GFCCVEGCSA-N 294.420 3.061 0 50 CGAA CC(=O)N1N=C(c2cccc(Cl)c2)OC12CCCC2 224331 LFXOJXUQRFFSJI-UHFFFAOYSA-N 278.739 3.151 0 50 CGAA CC(C)N1CCN(C(=O)c2cccc3ccccc23)CC1 239745 YIWMQUJABJYSAO-UHFFFAOYSA-N 282.387 3.006 0 50 CGAA CC(C)Nc1nc(Cl)nc(NC2CCCCC2)n1 272126 XROJXFOXCKFAEG-UHFFFAOYSA-N 269.780 3.090 0 50 CGAA COc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 295243 WRPGXDXLQSWHIM-CVEARBPZSA-N 267.328 3.437 0 50 CGAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)c(C)c1 297262 SJTVZGABMQBOTI-AWEZNQCLSA-N 281.421 3.257 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccc(C)cc2C)c1 433989 JPYDZSREZKJFIM-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA CCOc1ccc(OCc2ccc(C(=O)O)cc2)cc1 464060 WYWWGFFHLQWTHH-UHFFFAOYSA-N 272.300 3.363 0 50 CGAA CC(C)NC(=S)NC(=O)c1ccc(Cl)cc1Cl 615361 MNXYJBFGWHOQHI-UHFFFAOYSA-N 291.203 3.006 0 50 CGAA Cc1ccccc1CNc1ccc(N2CCOCC2)cc1 360726 JFZXHTHMQZJNBL-UHFFFAOYSA-N 282.387 3.444 0 50 CGAA Cc1ccc(-c2ccc(-c3nnc(N)o3)s2)s1 1206413 GYBBNVLWNXQONI-UHFFFAOYSA-N 263.347 3.417 0 50 CGAA Cc1ccc(S(=O)(=O)Oc2cccc3cccnc23)cc1 2026075 WJVMBQQDRQGWNF-UHFFFAOYSA-N 299.351 3.311 0 50 CGAA CCOCCOC(=O)Nc1cccc(C(F)(F)F)c1 2167827 DFIGNQCVFBTNOJ-UHFFFAOYSA-N 277.242 3.290 0 50 CGAA CCOc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 4842223 AKKVOMWOJPBUHV-ZDUSSCGKSA-N 285.343 3.491 0 50 CGAA CC1CCC(N2CCN(C(=O)c3cccs3)CC2)CC1 4865591 YRCMREUFLRMBLZ-UHFFFAOYSA-N 292.448 3.085 0 50 CGAA O[C@]12CCCC[C@@H]1[C@H](c1ccccc1Cl)NCC2 4951408 XONMKCZCHUOWRT-SNPRPXQTSA-N 265.784 3.296 0 50 CGAA Cc1ccc(N2CCN([C@@H]3CC[C@H](C)C3)CC2)cc1 4980227 VSDGYWKRSROVPK-DOTOQJQBSA-N 258.409 3.306 0 50 CGAA Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)cc1Cl 6721149 URNYMXMWYMGHSE-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccc(Cl)cc1 104321141 GKNXOIQWUMCVKG-DUBDDPSESA-N 287.746 3.042 0 50 CGAA O=C(NCCCN1CCc2ccccc21)c1ccccc1F 10113728 GOFBQMGOOWFLFJ-UHFFFAOYSA-N 298.361 3.008 0 50 CGAA CN(C(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1 9365324 SJHYETMMKQIBKS-UHFFFAOYSA-N 294.354 3.312 0 50 CGAA Cc1ccoc1C(=O)N(Cc1ccccn1)CC(C)C 55255683 DRIVPTIGEXEYLT-UHFFFAOYSA-N 272.348 3.281 0 50 CGAA c1ccc2c(c1)ccn2CCCN[C@H]1CCSC1 20188687 ZGNMRJLYFLOALF-AWEZNQCLSA-N 260.406 3.127 0 50 CGAA COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)c(C)c1C 22023005 RFEIBZXVSJHQEB-RYQLBKOJSA-N 289.419 3.268 0 50 CGAA CCOC1CC(c2nc([C@@H]3CCC(F)(F)C3)no2)C1 347254274 ZPQHKKVHUXKWHS-XNWIYYODSA-N 272.295 3.255 0 50 CGAA C[C@@H](NC1CCCC1)c1ccccc1-n1cccn1 65432391 PGROJINUYKSJHV-CYBMUJFWSA-N 255.365 3.466 0 50 CGAA Cn1nccc1NC(=O)N[C@@H]1CCC(C)(C)c2ccccc21 125257277 AGPRORSHRFBWQP-CQSZACIVSA-N 298.390 3.354 0 50 CGAA Cc1cc(Nc2cccc(C(F)(F)F)c2)nc(N)n1 4038307 DGXDYHNLZIVGFO-UHFFFAOYSA-N 268.242 3.130 0 50 CGAA Cc1ccc2c(=O)n([C@@H](C)Cc3ccncc3)cnc2c1C 32540643 QCGDGINJNARRLZ-ZDUSSCGKSA-N 293.370 3.212 0 50 CGAA CO[C@H](C)C(=O)Nc1cccc(NC2CCCCC2)c1 121625577 SXKBMIWUTLNOMO-GFCCVEGCSA-N 276.380 3.405 0 50 CGAA O=C(c1cc2ccccc2s1)N1CCCn2cncc2C1 72151621 KGMZJZRWXVDUAJ-UHFFFAOYSA-N 297.383 3.144 0 50 CGAA O=C(Nc1ccc(O)cc1)c1ccnc(C2CCCC2)n1 158169014 XZUJJFCHINIOFP-UHFFFAOYSA-N 283.331 3.092 0 50 CGAA CC(C)Oc1ccc(CNC(=O)C2CCCC2)cc1 45431050 KBLYPULUGPZBKW-UHFFFAOYSA-N 261.365 3.280 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)Nc1ccnn1C 97294913 GMXZZMQNVTYBKE-MDWZMJQESA-N 276.384 3.234 0 50 CGAA c1ccc(CN2CC[C@H](Nc3cc(C4CC4)ncn3)C2)cc1 91643294 QDVAPGXTIOBRSW-INIZCTEOSA-N 294.402 3.040 0 50 CGAA c1ccc2cc(OCc3nc([C@@H]4CCOC4)no3)ccc2c1 96137890 DZAMOYMGEIUPEI-CQSZACIVSA-N 296.326 3.306 0 50 CGAA CCCc1nnc(N2CCC[C@@H](C(=O)c3ccccc3)C2)o1 95375132 MNOJPCOIJUHOMJ-CQSZACIVSA-N 299.374 3.121 0 50 CGAA COC(=O)c1cccc(-c2cccc(OC)c2F)c1 97756912 YLFWJRITXMCWCB-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CCOCCc1nc(-c2cccc3c(C)c(C)[nH]c23)n(C)n1 91519103 CMHNPBAKNVUQMB-UHFFFAOYSA-N 298.390 3.159 0 50 CGAA Cc1ccc(N2C(=O)c3ccccc3[C@H]2N(C)C)cc1 334163345 PSWNAZWBUGGQKT-INIZCTEOSA-N 266.344 3.216 0 50 CGAA CCc1cc(C(=O)Nc2ccc(C)c(CC)c2)cc(=O)[nH]1 183200744 OWZNOKMKIPDHLD-UHFFFAOYSA-N 284.359 3.060 0 50 CGAA Cc1cc2oc(-c3ccsc3)c(CC(=O)O)c2c(O)n1 604418660 XINZFHKVRXWGKM-UHFFFAOYSA-N 289.312 3.197 0 50 CGAA C[C@H](c1cnccn1)N1CCC(OCc2ccccc2)CC1 184394266 INNXQXFZVMPKGH-OAHLLOKOSA-N 297.402 3.219 0 50 CGAA Cc1ccc(C)n1C1CCN(Br)CC1 263619773 XGTCQCYYJUJASV-UHFFFAOYSA-N 257.175 3.052 0 50 CGAA Cc1c(C(=O)Nc2nncs2)cccc1-c1ccccn1 165455070 IRKMNOJEMWQCKI-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA CCc1nc(-c2ccc(N3CCCC3)cc2)n(CC)n1 670449836 AOAPRDMXQANHIN-UHFFFAOYSA-N 270.380 3.128 0 50 CGAA Cn1ncc(C(=O)O)c1/C=C/c1nc(C(C)(C)C)cs1 1875270530 JGWPLZGOULOEOA-AATRIKPKSA-N 291.376 3.043 0 50 CGAA O=C(CCSc1ccccc1)O[C@H]1CCn2ccnc21 888099553 PZUJGMFLNRDXKF-ZDUSSCGKSA-N 288.372 3.054 0 50 CGAA CCS[C@@H]1CCCC[C@H]1NCc1nc(C2CC2)no1 170085954 DZEJPCMLQKRJKT-VXGBXAGGSA-N 281.425 3.101 0 50 CGAA CC1(C)Cc2ccccc2N1C(=O)CC1CCOCC1 637679495 VIZSEVFMWPTZIO-UHFFFAOYSA-N 273.376 3.171 0 50 CGAA CC(C)c1ccc(N(C)C(=O)c2ccc(C(=O)O)o2)cc1 191621215 OJFONGBBCUABTM-UHFFFAOYSA-N 287.315 3.378 0 50 CGAA CCc1ccc2occ(C(=O)NCc3conc3C)c2c1 585087727 LBGYTYQPJRHORV-UHFFFAOYSA-N 284.315 3.222 0 50 CGAA COC(=O)CC(=O)Nc1ccccc1SC1CCCC1 585134290 LQYBTMCVMNBYDQ-UHFFFAOYSA-N 293.388 3.223 0 50 CGAA Cc1ncc(Cl)c(N2CCC3(CCCC3)C2)n1 1704304426 RFROLUDJDQPIPW-UHFFFAOYSA-N 251.761 3.209 0 50 CGAA O=c1c2ccsc2c(Cl)cn1CC1CCOCC1 1875279015 JYDATAVRQUHJBB-UHFFFAOYSA-N 283.780 3.143 0 50 CGAA C[C@@H]1CCC[C@]1(O)CN[C@@H](c1ccccn1)C1CCC1 1616036922 BGHRDQBUXWMMQS-XYPHTWIQSA-N 274.408 3.064 0 50 CGAA CCNC(=O)N1CCC[C@H](CCc2ccccc2)C1 11842830 GVWUXVPHCPPUAC-OAHLLOKOSA-N 260.381 3.061 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN[C@@H](C)CCO)o1 225406771 AWCKWCZSXHDVHY-NSHDSACASA-N 277.339 3.255 0 50 CGAA FC(F)(F)COCc1noc(C2(c3ccccc3)CC2)n1 225589210 HIIGWNGTJNANQS-UHFFFAOYSA-N 298.264 3.228 0 50 CGAA CC(C)(C(=O)Nc1ccncc1F)c1ccccc1 132348635 ITXAOFJYMNGZBD-UHFFFAOYSA-N 258.296 3.137 0 50 CGAA Cc1nnsc1[C@H](C)NCc1ccn(C2CCCC2)n1 1875272555 FGAYOEHLIWJIRR-JTQLQIEISA-N 291.424 3.009 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccco1 433842 JWOYQQPDAGOEOM-JTQLQIEISA-N 279.723 3.017 0 50 CGAA CC[C@@H](C)c1ccc(OCCCNCCOC)cc1 3002011 NJCVFOIIOSPWAJ-CQSZACIVSA-N 265.397 3.205 0 50 CGAA CCCN1CCC(NC(=O)c2ccc(F)cc2Cl)CC1 6726969 ZRAWOGRAUUCTIE-UHFFFAOYSA-N 298.789 3.083 0 50 CGAA c1nc(NCCCOC2CCCCC2)c2cc[nH]c2n1 263714138 AHOBYMWVSBEOSA-UHFFFAOYSA-N 274.368 3.109 0 50 CGAA Cc1cc(C(N)=O)ccc1N[C@H](C)Cc1ccsc1 689999027 HPQBMFSORYOONN-LLVKDONJSA-N 274.389 3.199 0 50 CGAA Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)CC(C)(C)C2 52154 GBMOHKPUYFWOKZ-UHFFFAOYSA-N 294.358 3.212 0 50 CGAA O=C(Nc1cccc(F)c1)c1cccc(F)c1F 89438 HPGGQROOFSAWSM-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 98349 XMIMHZQWVURPHM-VXGBXAGGSA-N 293.750 3.254 0 50 CGAA COc1ccc(CNCc2cccc(OC)c2OC)cc1 172081 BTNQGADLTIKABN-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA c1ccc(CNc2nnc(-c3cccnc3)s2)cc1 209151 ZHIKEQKACAWKIN-UHFFFAOYSA-N 268.345 3.212 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)N1C[C@@H](C)O[C@H](C)C1 396914 KSZJVZLBGKLGMO-GHMZBOCLSA-N 282.771 3.290 0 50 CGAA CCOc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 479549 AUBBHUDCWWVVHK-UHFFFAOYSA-N 295.335 3.025 0 50 CGAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccco1 618024 WZZSOQXHLDAKES-NSHDSACASA-N 286.331 3.060 0 50 CGAA CCn1cc(C(=O)Nc2ccc(Cl)cc2C)c(C)n1 1000042 YYRUDAYBMRNGTB-UHFFFAOYSA-N 277.755 3.426 0 50 CGAA O=C(O)Cc1c(-c2ccccc2)[nH]c2ccccc12 2569770 MKRLEKAVBSASMW-UHFFFAOYSA-N 251.285 3.462 0 50 CGAA CCOc1cccc(-c2cccc(CC(=O)O)c2)c1 2581013 PQVWNDCXWUXZNC-UHFFFAOYSA-N 256.301 3.379 0 50 CGAA Cc1ncc(-c2ocnc2Cc2ccccc2)cn1 2356156340 WQQLUIFWQOYLFO-UHFFFAOYSA-N 251.289 3.031 0 50 CGAA Fc1ccc2cccnc2c1OCc1ccc2c(n1)NCC2 2356157023 ASQDUXFGOBPFSE-UHFFFAOYSA-N 295.317 3.316 0 50 CGAA COc1ccc(Cn2cc(-c3ccc(O)c(C)n3)cn2)cc1 2356169076 KGNDLGMMYAVTJH-UHFFFAOYSA-N 295.342 3.016 0 50 CGAA CCOc1c(Cl)cc(Cl)cc1CNc1ncn[nH]1 4999809 FTAVXLRLYMVHAS-UHFFFAOYSA-N 287.150 3.122 0 50 CGAA CCc1ccc(C(=O)NCCc2ccccc2)cc1 8383054 OLRIAFAXTVMMBF-UHFFFAOYSA-N 253.345 3.222 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccc(C(C)C)cc2)n1 8696858 MIGNRZCQVPQFOK-UHFFFAOYSA-N 290.388 3.314 0 50 CGAA O=C(Nc1ccccc1)c1ccc(Cn2ccnc2)cc1 10809941 PAMAVWABPUZGFK-UHFFFAOYSA-N 277.327 3.184 0 50 CGAA CCCOCCOC(=O)Cc1cccc(C)c1Cl 225693018 OIUXQHSPQCSYQC-UHFFFAOYSA-N 270.756 3.161 0 50 CGAA O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12 113183999 XEUPHYKRLVQDPM-UHFFFAOYSA-N 291.310 3.239 0 50 CGAA COC(=O)c1cc(Br)cc(C)c1Cl 67800116 UHANDWUFYMCSFF-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA Cc1ccc2[nH]cc(-c3ccc(-c4nnn[nH]4)cc3)c2c1 67675682 ZXSYYPSSWMNGPE-UHFFFAOYSA-N 275.315 3.323 0 50 CGAA Cc1ccnc(Cl)c1NC(=O)c1cccnc1Cl 21991766 UVCHGYJPZGYMSW-UHFFFAOYSA-N 282.130 3.344 0 50 CGAA in-vitro Cc1cccc(C(C)(C)C)c1OCCN1CCOCC1 20118720 NEEOXAOWCKFUSZ-UHFFFAOYSA-N 277.408 3.004 0 50 CGAA Cn1nc(CN2CCC(F)(F)CC2)c2c(Cl)cccc21 215755994 XCPBUJFRVOGHOS-UHFFFAOYSA-N 299.752 3.458 0 50 CGAA CCCC[C@H](C)S(=O)(=O)N[C@@H](C)c1ccccc1 252510463 ZLJAXSWAPHFPHR-STQMWFEESA-N 269.410 3.246 0 50 CGAA CCc1nc2c(s1)[C@@H](N[C@H]1CC[C@H](CO)CC1)CCC2 121402558 HEUBKDMFMFQCHJ-XQQFMLRXSA-N 294.464 3.224 0 50 CGAA CCO[C@@H]1C[C@H](OC(=O)c2ccc(Cl)nc2)C12CCC2 170617315 MRXPBEKGWWPEOC-NEPJUHHUSA-N 295.766 3.240 0 50 CGAA CC1(C)[C@H]2OCC[C@H]2[C@H]1NCc1ncoc1-c1ccccc1 365488146 DIVFAMJJWTXIGC-XKQJLSEDSA-N 298.386 3.245 0 50 CGAA O=C(C1CCC(C(F)(F)F)CC1)N1C[C@@H]2CCC[C@@H]21 334314077 OOIFDXZGADAMTK-ADPBJBESSA-N 275.314 3.366 0 50 CGAA CC(C)[C@@H]1N(C(=O)C2CCOCC2)CC12CCCCC2 334612058 CBHSLTSKECHJAF-HNNXBMFYSA-N 279.424 3.230 0 50 CGAA CC[C@@H]1CC[C@H](C)N(C(=O)c2c[nH]c3ccccc3c2=O)C1 334760588 FHYXXODVQCKTSZ-QWHCGFSZSA-N 298.386 3.179 0 50 CGAA Cc1ccc2ccccc2c1CN1CCCC[C@@H]1CC(N)=O 215306621 QJLGFQBFQMLGIQ-MRXNPFEDSA-N 296.414 3.378 0 50 CGAA C[C@H]1CCCN(c2cccc(Br)n2)C1 44116832 SVHJQSZPLOXNSA-VIFPVBQESA-N 255.159 3.080 0 50 CGAA C[Si](C)(C)c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1 195788831 UIYGROSDSAAWBE-HNNXBMFYSA-N 284.479 3.167 0 50 CGAA CC(C)(C)C[C@H](NC(=O)C1CCC1)c1cccnc1 220333069 NJHNPTPAYTUIIY-AWEZNQCLSA-N 260.381 3.475 0 50 CGAA CCOc1ncc(C(=O)N2CCC[C@H](C)CC2)cc1Cl 171995176 VGPNGRBWMJGTJE-NSHDSACASA-N 296.798 3.396 0 50 CGAA Cc1cscc1-c1ccc(Cl)c(C(N)=O)c1 426487477 PYNKDRCXIDNWNA-UHFFFAOYSA-N 251.738 3.476 0 50 CGAA COc1cccc2nc(C(F)(F)F)nc(Cl)c12 142007753 LKRMUFYBFMVGMA-UHFFFAOYSA-N 262.618 3.311 0 50 CGAA COCCCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CC1(C)C 97772972 YBFMZRXDMNGBCX-HNNXBMFYSA-N 293.382 3.237 0 50 CGAA CCCCOc1ccc(C)cc1-c1nc(C)nn1C 426399226 MRVLXJVCDKBRCZ-UHFFFAOYSA-N 259.353 3.278 0 50 CGAA CN(CCC[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)nc1 96140587 WFWLLNTURLGECE-GFCCVEGCSA-N 297.786 3.158 0 50 CGAA CCCc1nc(C(=O)NCC2CCCCC2)cs1 92061533 KYEDEEOMVNXBHL-UHFFFAOYSA-N 266.410 3.406 0 50 CGAA Cc1nc(C)c(C)c(N[C@H](c2ccccc2)[C@H]2C[C@@H](O)C2)n1 244900021 ZURDDRKEEPOQFA-IXDOHACOSA-N 297.402 3.326 0 50 CGAA Cc1sc2ncnc(Cl)c2c1Br 143867359 DJIDMQBJWKUZRQ-UHFFFAOYSA-N 263.547 3.416 0 50 CGAA CN1C[C@@H]2CCC[C@H]1CN(Cc1cc(Cl)ccc1F)C2 825512874 SIVWXJFWQHFUAN-WFASDCNBSA-N 296.817 3.395 0 50 CGAA CN(Cc1cnc2ccccc2c1)C(=O)C[C@H]1CCCOC1 584890634 QBGJXLVSXLKLMU-CQSZACIVSA-N 298.386 3.010 0 50 CGAA CCN1CC[C@H](NC(=O)Nc2ccc(C)s2)C[C@H]1C 685939537 GUCMRPRBYRSRKH-PWSUYJOCSA-N 281.425 3.051 0 50 CGAA CCCc1cc(CN(C)[C@H]2CCN(c3ccccc3)C2)n[nH]1 952965210 CDGSCFJGGOTVRL-SFHVURJKSA-N 298.434 3.073 0 50 CGAA CCN1CCCC[C@H]1CNc1ncnc2ccc(C)cc12 301528130 IQGAXUQNKTWEJJ-AWEZNQCLSA-N 284.407 3.225 0 50 CGAA COc1ccccc1-c1ccc([C@@H]2OCCN[C@H]2C)cc1 629692473 PAELFNYBGPORMT-SCLBCKFNSA-N 283.371 3.412 0 50 CGAA CC[C@@H](C)Oc1cc(-c2nc([C@@H]3CCCO3)no2)ccn1 274050301 DARKGNNMUNGZIR-PWSUYJOCSA-N 289.335 3.160 0 50 CGAA COc1ncccc1OCc1noc(C2CCCCC2)n1 274201110 IJHDDQATCCQCME-UHFFFAOYSA-N 289.335 3.100 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1C[C@@H]2CCC[C@@H]21 766257038 HTASRAXFVVIEEJ-ONGXEEELSA-N 265.744 3.060 0 50 CGAA CCN(C[C@@H]1CCCCO1)c1ncc(Cl)cc1F 1529158526 DRAWZFQGIVHXAW-NSHDSACASA-N 272.751 3.270 0 50 CGAA Brc1ccc(OCc2ccncc2)cc1 19485531 KFLJZMMMXIJZSF-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro COc1ccccc1-c1c(C)nn2c(S)cc(C)nc12 5345813 NTKUKRCROYWOHT-UHFFFAOYSA-N 285.372 3.310 0 50 CGAA O=C(O)CCc1cc(-c2ccc(Cl)cc2)on1 12954834 RHKHSBMLUYKYIZ-UHFFFAOYSA-N 251.669 3.012 0 50 CGAA O=C(c1cc(-c2ccccc2O)on1)N1CCCCCC1 15952179 SMOYOIOMAHKAGP-UHFFFAOYSA-N 286.331 3.063 0 50 CGAA CN(Cc1cnc2ccccn12)[C@H]1CCC(C)(C)C1 355576386 BTXYSHRXLODBKE-ZDUSSCGKSA-N 257.381 3.345 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12 1278537409 GRCPKASYWFJZEJ-UHFFFAOYSA-N 285.734 3.169 0 50 CGAA C[C@H](Nc1cn(C)nc1C1CCCCC1)c1cnc[nH]1 1875284716 IWAMQGNUCZADMY-NSHDSACASA-N 273.384 3.364 0 50 CGAA Cc1cc2cnccc2cc1OC[C@@H]1C[N@]1CC1CC1 1875379152 NVFVNUCNBQLKHY-LPHOPBHVSA-N 268.360 3.016 0 50 CGAA CCOC(=O)CCc1csc(-c2ccccc2O)n1 259779704 MYERNCQCNHQAMK-UHFFFAOYSA-N 277.345 3.011 0 50 CGAA COc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1 246414 LZSBQLYXKMMEIL-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1 1472305 IWQXWHVHRFCOLH-UHFFFAOYSA-N 287.384 3.285 0 50 CGAA O=C(O)CCCC(=O)c1cc(Cl)cc(Cl)c1 2378659 UCELXQXKMALAOX-UHFFFAOYSA-N 261.104 3.431 0 50 CGAA COc1ccc(CCNCc2ccc(OC)cc2)cc1 2573320 AGLYDIBEDXKLLC-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA C[C@@H](CN(C)C[C@H](O)c1ccccc1)c1ccccc1 4021318 ZKISNMZYDPWJGZ-YJBOKZPZSA-N 269.388 3.456 0 50 CGAA Cc1ccc2occ(CC(=O)Nc3nnc(C)s3)c2c1 4828827 FGCYIGWYOILKIR-UHFFFAOYSA-N 287.344 3.082 0 50 CGAA CC1(C)CC(NC(=O)CC2CCCCC2)CC(C)(C)N1 6549189 NJGYKNROIFUHRB-UHFFFAOYSA-N 280.456 3.382 0 50 CGAA O=C(COc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101668252 ITKMMLOQPIHDJS-COPLHBTASA-N 279.767 3.024 0 50 CGAA CN(C(=O)OCc1ccccc1)C1CC(F)(F)C1 306145250 XTSDVFJSXZJYDM-UHFFFAOYSA-N 255.264 3.053 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCCCC2)cc1 65365319 DTMJILJSWDKJBS-CYBMUJFWSA-N 288.391 3.019 0 50 CGAA Cn1ccnc1-c1nc2[nH]ncc2cc1-c1ccccc1 20601130 URNPHGPBTROGKQ-UHFFFAOYSA-N 275.315 3.025 0 50 CGAA CCc1ccc(C(=O)c2ccccc2C(=O)O)cc1 2004355 JZFDKGFWNSQAHU-UHFFFAOYSA-N 254.285 3.178 0 50 CGAA biogenic C[C@@](O)(CN1Cc2ccccc2C2(CCC2)C1)C(F)(F)F 352361703 LXWFGFVWLRALIH-CQSZACIVSA-N 299.336 3.237 0 50 CGAA O=C(c1c[nH]cc1-c1ccccc1)N1CC[C@@H]1C1CC1 334666077 LQKQGEFYMBNWCI-MRXNPFEDSA-N 266.344 3.306 0 50 CGAA Clc1cccc(CNCCCn2ccnc2)c1Cl 39170047 OQWRETIMQOUOTC-UHFFFAOYSA-N 284.190 3.370 0 50 CGAA Nc1ccnc(Oc2ccccc2Br)c1 43569510 BTKNNKCJMKDNHJ-UHFFFAOYSA-N 265.110 3.219 0 50 CGAA CCCCn1ccnc1[C@@H]1CCCN(c2ccncc2)C1 95352778 SRXAKRMJLNDTNV-OAHLLOKOSA-N 284.407 3.462 0 50 CGAA FC(F)(F)c1cnc(Cc2nnc(S)o2)c(Cl)c1 263625000 VXACWEKLVKKARR-UHFFFAOYSA-N 295.673 3.016 0 50 CGAA COc1ccnc(-c2cccc([C@@H](C)N3CCCC3)c2)n1 534639133 ADGBHLAKJMOIJT-CYBMUJFWSA-N 283.375 3.309 0 50 CGAA CN(C)c1nc2cc(F)ccc2cc1CNCc1ccco1 299783668 WJWAFWNXUOKVCU-UHFFFAOYSA-N 299.349 3.323 0 50 CGAA CC(C)Cc1ccc(CN(C)Cc2nccn2C)s1 823717512 DGPBFBCGIMKMHZ-UHFFFAOYSA-N 277.437 3.312 0 50 CGAA CCOC(C)(C)c1nc(C)nn1Cc1ccccc1C 823293744 IYTIBABNKUXGPI-UHFFFAOYSA-N 273.380 3.215 0 50 CGAA CC(C)n1cc(NC(=O)[C@@H]2CCc3ccccc32)cn1 584366572 WQJBEPVVEUQJRU-OAHLLOKOSA-N 269.348 3.133 0 50 CGAA CCc1ccsc1C(=O)NC1Cc2ccccc2C1 185720664 SHLGDNQCRNAGKV-UHFFFAOYSA-N 271.385 3.208 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1cc2ccccc2cn1 952989887 PPZULRWKRMWOFF-CQSZACIVSA-N 252.317 3.025 0 50 CGAA Cc1ncc(CNCc2sccc2Br)o1 398012983 MYZHETIPSPNZSD-UHFFFAOYSA-N 287.182 3.097 0 50 CGAA C[C@]12C[C@@H]1CCC[C@H]2NC[C@@H](CCO)c1ccccc1 282401113 XWFBMARPAQHIQD-XDNAFOTISA-N 273.420 3.321 0 50 CGAA CS[C@H](C(=O)N1CCc2ncc(C)cc21)c1ccccc1 598938023 CECWMECELJFFLN-INIZCTEOSA-N 298.411 3.383 0 50 CGAA CCOc1ccc(N[C@@H](C)c2nccnc2C)c(F)c1 585087282 PVEZWYBTFDRWNR-NSHDSACASA-N 275.327 3.496 0 50 CGAA Cc1c(-c2ccccc2)noc1NC(=O)C1CCOCC1 1529098338 APDHKCFUZPFLRW-UHFFFAOYSA-N 286.331 3.015 0 50 CGAA O[C@H]1c2cccnc2SCc2c1ccc(F)c2F 1690140478 TXGYPWXHKKDZBX-GFCCVEGCSA-N 265.284 3.047 0 50 CGAA COc1ccc(-c2cn3ccc(C)cc3n2)cc1OC 12062787 NLVDNFHZGVXUHV-UHFFFAOYSA-N 268.316 3.327 0 50 CGAA COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccccc1 16623560 BEBMULCRHAXZGP-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA Cc1cc(N2CCCN([C@@H]3CCC(C)(C)C3)CC2)ccn1 1857674073 ZIRMXHVBOFFLGK-QGZVFWFLSA-N 287.451 3.481 0 50 CGAA COc1ccc(-c2ccc(C(=O)O)cc2)c(OC)c1 2528994 XVVFNXGUNVVYOR-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro Fc1ccccc1N1CCN(C[C@H]2CC=CCC2)CC1 23281212 MNZNVDYPBCFPFZ-HNNXBMFYSA-N 274.383 3.304 0 50 CGAA O=C(Cc1ccccc1Cl)Nc1cccc(C(=O)O)c1 13094673 GSWZTTBYCGKPDA-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)cc2)C1 121343 AOPJBTCNYGCXKQ-GHMZBOCLSA-N 251.757 3.458 0 50 CGAA Cc1cc(Oc2nnnn2-c2ccccc2)ccc1Cl 528081 GNDMEGRIQZBWAC-UHFFFAOYSA-N 286.722 3.416 0 50 CGAA Cc1ncc(CN2CC[C@H](Oc3ccc(Cl)cc3)C2)[nH]1 2325720483 CBZNTXWCYOWKGY-HNNXBMFYSA-N 291.782 3.025 0 50 CGAA C[C@H](N[C@@H]1CCN(C2CC2)C1)c1cccc2cnccc12 2325773938 BIIUCXHJBAQSNN-DZGCQCFKSA-N 281.403 3.122 0 50 CGAA O=C(NC[C@@H]1C[C@H]1C1CCC1)N[C@@H]1CCCSCC1 2325780825 RLOFLNCSLFLMQR-MJBXVCDLSA-N 282.453 3.008 0 50 CGAA C[C@H](O)[C@@H](C)CNCc1ccc(CC2CCC2)cc1 2325841644 BYVUUOHUSBZPOM-KBPBESRZSA-N 261.409 3.136 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1C 102465 AJJGJWGFRDYFLQ-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA N[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 131412 FLPWBPSIEMPYOY-JTQLQIEISA-N 265.154 3.267 0 50 CGAA investigational Cc1cc(C)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1 228168 DMYWEMQFGRYIGH-UHFFFAOYSA-N 295.342 3.034 0 50 CGAA Cc1cc(Br)ccc1I 403472 GHTUADBHTFHMNI-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA Cc1cccc(C)c1NC(=O)OCc1ccccn1 392508 VWQJDDKAMAFOHC-UHFFFAOYSA-N 256.305 3.447 0 50 CGAA Cc1ccc(NC(=O)NCc2cccnc2)cc1Cl 396561 IYBDNXAHWKFDLJ-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA CCc1c(C)c2ccc(O[C@H](C)C(C)=O)c(C)c2oc1=O 465474 WOMINHDQHXJRFR-GFCCVEGCSA-N 288.343 3.329 0 50 CGAA O=C(Cc1c(F)cccc1Cl)Nc1nccs1 1049052 ABLGONJGEBEUJZ-UHFFFAOYSA-N 270.716 3.117 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN[C@@H](C)c2ccccc2)c1 2686909 CUDWOFARGHVODJ-FUHWJXTLSA-N 299.414 3.394 0 50 CGAA O=C(NCCN1CCCCC1)Nc1ccc(F)c(Cl)c1 4271657 PSBARZFWRFGUFN-UHFFFAOYSA-N 299.777 3.087 0 50 CGAA c1ccc(-c2ccc(CNC[C@H]3CCCO3)o2)cc1 4512842 XYNZZYITZSKDFE-CQSZACIVSA-N 257.333 3.215 0 50 CGAA CCOc1ccccc1C(=O)NCc1cccs1 6048501 HUJSRTKFIICHEZ-UHFFFAOYSA-N 261.346 3.077 0 50 CGAA CC(=O)Nc1cccc(NC(=O)Cc2ccccc2C)c1 6726034 MQCLRDAOQAIPBE-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA CCCOc1ccc(OCc2cccc(C(=O)NC)c2)cc1 113772202 FBDBDYBFPBBBEM-UHFFFAOYSA-N 299.370 3.414 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCCc1ccccc1 227220002 XUDDYEXPAAEDAZ-ULQDDVLXSA-N 287.403 3.337 0 50 CGAA O=C1Nc2cccc(Cl)c2O[C@H]1c1ccccc1 170621749 FMNHBIXLHVHHNH-LBPRGKRZSA-N 259.692 3.412 0 50 CGAA CC[C@@H](O)c1c(-c2ccccc2)nn(C)c1Cl 1392060 URMFEDCVPQQNFI-SNVBAGLBSA-N 250.729 3.184 0 50 CGAA Cc1ccoc1-c1nc(C2CC2)nn1-c1ccccn1 65426644 WGYXULCQKKNHKT-UHFFFAOYSA-N 266.304 3.108 0 50 CGAA CS[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248339929 UFPUXUACPCHQCL-ZHSDAYTOSA-N 255.427 3.069 0 50 CGAA CC(C)(C)c1cccc(OCCCN2CCOCC2)c1 20653483 JHXMSGYKLHXOCV-UHFFFAOYSA-N 277.408 3.085 0 50 CGAA Cc1c(N)cc(Br)cc1C(F)(F)F 306608787 XDZUDCFTNIEMKJ-UHFFFAOYSA-N 254.049 3.359 0 50 CGAA O=C(NC1CC1)c1ccc(COc2ccc3c(c2)CCC3)o1 2764004 FITJJKIIWXSLRZ-UHFFFAOYSA-N 297.354 3.240 0 50 CGAA CC(=O)N[C@@H]1CCN(Cc2ccc(C3CCCC3)s2)C1 215099831 BFAPAMUQWJCYOE-CQSZACIVSA-N 292.448 3.116 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(-c2ccccc2F)no1 6872915 BIYMCOBYOHAGTK-SECBINFHSA-N 262.284 3.009 0 50 CGAA COc1ccccc1[C@H]1C[C@@H](C)CCN1Cc1cc[nH]n1 368040432 ISNNHMNPTDCSLZ-XJKSGUPXSA-N 285.391 3.392 0 50 CGAA Cc1oc2ccccc2c1C(=O)N1CC[C@@]2(CCCOC2)C1 375266103 DUCLMGDMAKEJFG-SFHVURJKSA-N 299.370 3.384 0 50 CGAA Cc1c(NC(=O)NCC2(C)CCC2)cnn1-c1ccccc1 157172562 RGXCJGPMSVKBPC-UHFFFAOYSA-N 298.390 3.492 0 50 CGAA Cn1cc(/C=C/c2cc(O)nc(C3CC3)n2)c(C(C)(C)C)n1 333945395 SUVSIDYNKANHIM-BQYQJAHWSA-N 298.390 3.261 0 50 CGAA CCSc1ccccc1NC(=O)CCn1cc(C)cn1 48805747 HHMNPSIEIZZHDS-UHFFFAOYSA-N 289.404 3.332 0 50 CGAA CCN1CCCC[C@@H]1CNC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 242047944 VRLICOZVESFNON-OWCLPIDISA-N 292.467 3.215 0 50 CGAA COC(=O)C[C@@H](C)SCc1cnc2ccccc2c1 280900460 DTJKCHHHXNTFKY-LLVKDONJSA-N 275.373 3.420 0 50 CGAA OCCCC[C@@H]1Nc2ccccc2[C@@H]2OCCC[C@@H]12 196194475 RLBKKYLQUCKGNH-BPUTZDHNSA-N 261.365 3.111 0 50 CGAA CCCc1cc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)no1 82092660 AYSYLKDSUXCDRH-HNNXBMFYSA-N 298.386 3.332 0 50 CGAA Cc1cc(N2CCC=C(c3ccncc3)C2)ccn1 286421480 OOYMINGRHNCEEY-UHFFFAOYSA-N 251.333 3.079 0 50 CGAA Cc1ccnc(NC[C@@H](c2ccccc2)N2CCCCC2)n1 95382319 SVMDTWRFIITMMJ-KRWDZBQOSA-N 296.418 3.424 0 50 CGAA CCc1c(C)nc(N)nc1N[C@H](C)c1nc(C)sc1C 95380945 NNFZZTZDDXDLAB-MRVPVSSYSA-N 291.424 3.176 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)NCC[C@H]1CCOC1 344312316 XTPDFKRXTYNCAU-IILDEKEXSA-N 291.435 3.136 0 50 CGAA CCOC(=O)[C@H]1CCC[C@@H]1N(CC)Cc1ccccc1 601013372 JNHSEKJNCOZQBT-HOTGVXAUSA-N 275.392 3.240 0 50 CGAA OCc1cc(Cl)cc(Br)c1Cl 263623404 HDFQKWVHMUFHJI-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA C[C@@H](CCc1ccco1)N[C@H](CO)c1ccc(F)cc1 271476124 MPOXFVOQCGDZGW-BLLLJJGKSA-N 277.339 3.063 0 50 CGAA C[C@@H]1Cc2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc2O1 822512813 IAIBGKDVXJXUNZ-SNVBAGLBSA-N 293.326 3.139 0 50 CGAA CC(C)(C)n1nc(C2CC2)nc1CCc1cccnc1 670441023 IIUULIIMDKGKRO-UHFFFAOYSA-N 270.380 3.091 0 50 CGAA CC(=O)Nc1ccc(OC(F)(F)F)c(Br)c1 44790284 RHHGKDDKXSSPOF-UHFFFAOYSA-N 298.058 3.306 0 50 CGAA in-vitro c1cc([C@@H]2CCCN(C[C@H]3CCC4(CCCC4)O3)C2)n[nH]1 682676725 DTCOQFMHFPHCRR-HUUCEWRRSA-N 289.423 3.081 0 50 CGAA Cc1nc2cc(-c3ncccc3CN)ccc2s1 1875251325 YJILZJFAYZUMPU-UHFFFAOYSA-N 255.346 3.125 0 50 CGAA O=C(O)C1(c2cccc(Br)c2)CCCC1 12804004 LYXFHQXQIYWCHA-UHFFFAOYSA-N 269.138 3.346 0 50 CGAA in-vitro CC(=O)N1C[C@@]23C=C[C@@H](C[C@@H]2CC12CCCCCC2)O3 5091439 RCFHJSCTPLCRAN-VYDXJSESSA-N 275.392 3.045 0 50 CGAA biogenic Cc1ccc(C)c(NS(=O)(=O)Cc2ccc(F)cc2)c1 16579202 IEQCVUNQQUHCEB-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ncccc1C 16602551 CWTPMPMSWFFGTI-OAHLLOKOSA-N 284.359 3.495 0 50 CGAA Cc1sc2ccccc2c1C(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1875242447 TZFGYGXSRHIILJ-CYZMBNFOSA-N 287.384 3.259 0 50 CGAA Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1 62099 HLIJMHKQYSUDOJ-UHFFFAOYSA-N 252.273 3.032 0 50 CGAA in-vitro O=C(NCCc1cccc(Cl)c1)N1CCC[C@@H]2C[C@H]21 806313282 MLVPVTAMGJUTPD-TZMCWYRMSA-N 278.783 3.076 0 50 CGAA C[C@@H](NCc1cnon1)c1cc(Cl)cc(Cl)c1F 932568727 YLLYYHRQCUNBSJ-ZCFIWIBFSA-N 290.125 3.366 0 50 CGAA Cc1sc2nc([C@@H]3CCCCO3)nc(O)c2c1C 952993123 DJZFVRVBNFYEFK-VIFPVBQESA-N 264.350 3.255 0 50 CGAA Fc1ccc(Cl)cc1-c1nnc([C@@H]2CCOC2)o1 952988872 DAGICBPCWRGJFC-SSDOTTSWSA-N 268.675 3.033 0 50 CGAA O=C(Cc1cnsc1)Nc1cccc2c1CCCC2 1875321833 XRYMTHQIOYPNML-UHFFFAOYSA-N 272.373 3.203 0 50 CGAA FC(F)(F)CCCCSC[C@@H]1[C@H]2COC[C@H]21 1875322949 PMHUDVOZKCCJLM-MYJAWHEDSA-N 254.317 3.345 0 50 CGAA O=C(CC1CCCC1)Nc1nnc(CC2CCCC2)o1 1875349700 JHDPUWZDHMAMPO-UHFFFAOYSA-N 277.368 3.321 0 50 CGAA Cc1cc2nccnc2cc1-c1c[nH]c2nccc-2c1 1875360055 XWHQKXOTUJJIQL-UHFFFAOYSA-N 260.300 3.433 0 50 CGAA CN(C)c1cccc(OC[C@@H](O)c2ccc(F)cc2)c1 305344352 ULIVIUAGWXLHDF-MRXNPFEDSA-N 275.323 3.004 0 50 CGAA C[C@H](Sc1cscc1Br)C(=O)O 334206 DMJZWFZICOEEAJ-BYPYZUCNSA-N 267.169 3.076 0 50 CGAA C/C=C(\F)C(=O)N[C@H](C)c1ccc(Br)cc1 2325760551 ZOCMKJRXOBAVHG-FXRNNKGPSA-N 286.144 3.500 0 50 CGAA O=C(O)Cc1csc2cc(Br)ccc12 215368601 RQMRHZIMEDEVIO-UHFFFAOYSA-N 271.135 3.291 0 50 CGAA COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1 22441784 DTQNEFOKTXXQKV-HKUYNNGSSA-N 296.414 3.278 0 50 CGAA in-vivo N=C1C=C([C@@H]2CCCN(Cc3ccccc3)C2)N=N1 2333053102 NLHVTHSTRPLQKG-CYBMUJFWSA-N 254.337 3.226 0 50 CGAA CN(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 30319 PJVYSPOVLUAWJH-UHFFFAOYSA-N 258.296 3.144 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1C 122271 IJCSKFYHYFBPNB-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA O=C(NCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1 128848 VILVWNPZUYLTPC-UHFFFAOYSA-N 299.761 3.189 0 50 CGAA Cc1cccc(NC(=O)c2cccc(Br)c2)n1 138486 BOCBDQIZNZCOPX-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA in-vivo O=C1N[C@H](c2ccc(Cl)cc2)Oc2ccccc21 276549 FSKJCHUOYBRXMU-AWEZNQCLSA-N 259.692 3.161 0 50 CGAA COc1ccc(CNCCc2ccccc2)cc1OC 2388695 CKFVAYWLHADYJV-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA CCCOc1cc(Br)c(C=O)cc1OC 2767622 RKNVXLLKGRFKHM-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA CCCCOC(=O)Nc1ccccc1C(=O)N1CCCC1 3003024 NYJJCBQQJSTHET-UHFFFAOYSA-N 290.363 3.271 0 50 CGAA CCN(CC)S(=O)(=O)c1cc(C)c(Cl)cc1Cl 4701948 VHFDFMHCVUIZKY-UHFFFAOYSA-N 296.219 3.332 0 50 CGAA COc1cccc(-c2noc(Cc3ccccc3)n2)c1 4850532 IKUTWAQOAOBGNN-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA COc1ccc(-c2noc(-c3ccoc3C)n2)cc1OC 4943922 DANIGVONHMEPIM-UHFFFAOYSA-N 286.287 3.322 0 50 CGAA O=C(c1ccncc1)N1C(=O)c2cccc3cccc1c23 4942516 WNLQWVMHHCKGNP-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cnnc2)cc1 6703397 NNUAYQPBQBTOKZ-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)cc2F)C1 6725607 IHMJMEOZOMERQY-NXEZZACHSA-N 268.307 3.475 0 50 CGAA CCNC(=O)c1cccc(OCc2ccccc2)c1 6729991 LSCMUVNEHWWWSV-UHFFFAOYSA-N 255.317 3.015 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H]2Cc3ccccc3O2)c1 7752448 VWDSDXPGDOBEPI-MRXNPFEDSA-N 267.328 3.246 0 50 CGAA Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 8117216 ZIVJKHZBLKMYQK-UHFFFAOYSA-N 294.354 3.140 0 50 CGAA Fc1ccccc1N1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100415980 FIMZBUXFQJJCLW-JYJNAYRXSA-N 286.394 3.160 0 50 CGAA Cc1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)on1 61623774 QAXYIECQXIEPEN-UHFFFAOYSA-N 288.391 3.206 0 50 CGAA CCc1nc(N)sc1-c1nc(-c2ccccc2)no1 22121335 ZFIKXFQTLDLNOF-UHFFFAOYSA-N 272.333 3.005 0 50 CGAA CCN(CC)C(=O)CCc1cnc2ccccc2c1 347962852 SYAJDPYYIHDTLL-UHFFFAOYSA-N 256.349 3.036 0 50 CGAA CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12 1394649 SZYXMSGTJCXHPH-UHFFFAOYSA-N 280.327 3.365 0 50 CGAA O=C([C@@H]1CCCc2nc[nH]c21)N1CCC[C@@H]1C1CCCC1 335463948 PLBRBAJLCOEXRS-UKRRQHHQSA-N 287.407 3.011 0 50 CGAA CC(C)c1c[nH]nc1NC(=O)CCOCc1ccccc1 456728673 HHNPELKXKKUBRO-UHFFFAOYSA-N 287.363 3.079 0 50 CGAA c1csc(-c2noc(CC3CCSCC3)n2)c1 127023697 TXEOXHQDFQWPSE-UHFFFAOYSA-N 266.391 3.484 0 50 CGAA Cc1cc(C[C@H](C)Nc2nccc(C3CCCC3)n2)[nH]n1 71730223 LZDJGETVROLAAL-NSHDSACASA-N 285.395 3.209 0 50 CGAA Brc1ccc(Oc2cccnc2)nc1 42388865 JBEQHXPNQXLTEA-UHFFFAOYSA-N 251.083 3.031 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N1CC[C@@]2(CCOC2)C1 133115367 UJLBANBNDMSPBR-OAHLLOKOSA-N 294.782 3.293 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H](C)C2=CCCCC2)no1 82092107 VOUFAXMLFHKNRS-NSHDSACASA-N 262.353 3.417 0 50 CGAA CCc1n[nH]c(=O)c(-c2nc(CC(C)C)cs2)c1CC 178019881 VVZNBIPGNPLMRQ-UHFFFAOYSA-N 291.420 3.217 0 50 CGAA c1ccc([C@H](CCNc2ncncn2)c2ccco2)cc1 222633896 YZBMFRVZDWZZNP-AWEZNQCLSA-N 280.331 3.099 0 50 CGAA Cc1nn(C)c2nc(N3CCC[C@@H]3c3ccccn3)sc12 95504994 QNRLWRSCDYDLOG-GFCCVEGCSA-N 299.403 3.075 0 50 CGAA CN(C)c1cc(-c2cc(F)cc(Cl)c2)ncn1 97742673 RHICKAORTJOBTM-UHFFFAOYSA-N 251.692 3.002 0 50 CGAA C[C@H](NC(=O)c1cc(-c2ccccn2)n[nH]1)C1=CCCCC1 97805774 WREJJDJTRKXOBL-LBPRGKRZSA-N 296.374 3.090 0 50 CGAA Cc1cc(C)c(CN2CCSCC2)c(-n2cccn2)c1 825124570 VLUWEJDQYSWALW-UHFFFAOYSA-N 287.432 3.038 0 50 CGAA CC/C=C(/CN1CCC[C@H](O)CC1)c1ccccc1 670449835 YHWDCCJRQMSRTC-UGIZUQJLSA-N 259.393 3.327 0 50 CGAA Cc1cc(F)c2ncc(C(=O)NCC3CCC3)cc2c1 1875308320 ZULZQIYZMVTCAR-UHFFFAOYSA-N 272.323 3.212 0 50 CGAA C[C@H](c1cc2ccccc2o1)N(C)Cc1cc(C(=O)O)n[nH]1 1331946817 INASABCIAIEEJX-SNVBAGLBSA-N 299.330 3.047 0 50 CGAA Cc1cc(NC(=O)[C@@H]2COC[C@@H]2c2ccccc2)cnc1C 893810199 YLPLHRBSAXXBOQ-IAGOWNOFSA-N 296.370 3.067 0 50 CGAA FC(F)(F)CNCc1ccc(OCC(F)(F)F)cc1 170608724 ZVZHRIMSEHIIMJ-UHFFFAOYSA-N 287.203 3.280 0 50 CGAA Cc1ncc(CC(=O)N2CC[C@H](Cc3ccccc3)[C@H]2C)o1 639893591 JKTLZVPHHFAMFD-CZUORRHYSA-N 298.386 3.005 0 50 CGAA C[C@@H](CNCc1cncnc1)c1ccc(C(F)(F)F)cc1 191155587 FQXQJMOHKQHZNM-NSHDSACASA-N 295.308 3.389 0 50 CGAA COCCC(C)(C)C(=O)N(C)[C@H](C)c1ccccc1 193029263 SYYCWSUKAYTJRX-CYBMUJFWSA-N 263.381 3.269 0 50 CGAA CCC1(CC)CN(Cc2ccn(C)c(=O)c2)c2ccccc21 676903752 CAFYHPXPRFHMFA-UHFFFAOYSA-N 296.414 3.463 0 50 CGAA CC(=O)c1cccc(NC(=O)/C=C/c2ccc(C)o2)c1 106340 IKKHBWJQAIKMGG-CMDGGOBGSA-N 269.300 3.443 0 50 CGAA Clc1cc(Br)cnc1Br 15684484 FMPHOXAZOVLRIF-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro CC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2F)cc1 5556554 ORWWCFCWNNTQNB-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)C1CCCCC1 15471806 JCTUYCIHPZQUPI-GFCCVEGCSA-N 261.365 3.453 0 50 CGAA FC1(F)CCN(c2ccnc(Br)c2)CC1 169725565 CCVUTOKWBJSKRP-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CCOc1ccc([C@@H]2CCCN2Cc2cncnc2)cc1 120866378 HHFXLQVBHLLABH-KRWDZBQOSA-N 283.375 3.212 0 50 CGAA Cc1ccc2c(CC(=O)Nc3cc(C)on3)coc2c1 6669520 GRYCRKZEFKMPEO-UHFFFAOYSA-N 270.288 3.219 0 50 CGAA O=C(O)c1cccc(C(=O)N2CC[C@H](c3ccccc3)C2)c1 238206728 NLONAYASMFIDOS-INIZCTEOSA-N 295.338 3.015 0 50 CGAA CC(C)(C)OC(=O)N1CCN[C@H](c2ccc(Cl)cc2)C1 19850813 WWWIVVADARKSAS-ZDUSSCGKSA-N 296.798 3.221 0 50 CGAA in-vitro C[C@H]1Cc2cccc(CNC(=O)OC(C)(C)C)c2N1 1857783043 KVPZJIJMVNRFLX-JTQLQIEISA-N 262.353 3.068 0 50 CGAA NC1C[C@@H]2CCC[C@H](C1)N2Cc1cccc(Cl)c1F 170082917 ABUBCQMATBOAON-YHWZYXNKSA-N 282.790 3.323 0 50 CGAA CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 48940 ZPTYFVRBCDZZQK-UHFFFAOYSA-N 285.372 3.145 0 50 CGAA CCc1ccc2oc(-c3ccc(N)cc3O)nc2c1 330877 AIZJWSLRXZCVOA-UHFFFAOYSA-N 254.289 3.345 0 50 CGAA CCc1ccc(-c2nc(-c3ccncc3)no2)cc1 430460 XLATUMJPSZJWSY-UHFFFAOYSA-N 251.289 3.361 0 50 CGAA Cc1cccc(-c2nc3ccc(C)cn3c2C=O)c1 1527694 FTTTXHZCGJJJGL-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA CCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1 2575178 VZAHPLKSERLTAN-UHFFFAOYSA-N 286.375 3.406 0 50 CGAA COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC 3828650 BNDYIYYKEIXHNK-UHFFFAOYSA-N 297.314 3.096 0 50 CGAA in-vivo O=C(Nc1nccs1)C12CC3CC(CC(C3)C1)C2 4070906 SENHUAQKRFCQIJ-UHFFFAOYSA-N 262.378 3.298 0 50 CGAA CCc1ccccc1NC(=O)c1cccc(OC(C)=O)c1 4868387 FDNIAIIXKZBYPY-UHFFFAOYSA-N 283.327 3.427 0 50 CGAA O=C(NC(=S)Nc1ccc(F)cc1)c1ccccc1F 6513780 AUYIBOYLWPVHSP-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA CCOc1ccccc1NC(=O)N[C@H](C)c1ccncc1 6714704 ASVNPRVPBBXVBC-GFCCVEGCSA-N 285.347 3.363 0 50 CGAA COC(=O)C12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13 103933502 SCXNASRRNKGVJA-LPMVOBIJSA-N 262.308 3.186 0 50 CGAA Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1Cl 1398016 ACFUEQLNPKFVMY-UHFFFAOYSA-N 269.135 3.418 0 50 CGAA c1cc(-c2cccc(-n3cccn3)c2)cc(-n2cnnc2)c1 67563003 PEGWPPWUURYYOW-UHFFFAOYSA-N 287.326 3.120 0 50 CGAA Cc1nccn1-c1ccc(-c2cccc3cccnc23)nn1 65527784 NFSHTCHFJFVCKH-UHFFFAOYSA-N 287.326 3.186 0 50 CGAA Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 269027 TWVZLHCCGBGKHJ-UHFFFAOYSA-N 258.346 3.467 0 50 CGAA Cc1ccc(Nc2nc(N)nc(-c3ccc(F)cc3)n2)cc1 32537482 QSVLZEUEPDMWCM-UHFFFAOYSA-N 295.321 3.312 0 50 CGAA CCc1ccc(CN2CCC[C@@H](C(=O)c3ccccn3)C2)o1 214952563 KJOGYVSASUVHHD-CQSZACIVSA-N 298.386 3.332 0 50 CGAA O=C(C[C@H]1CCc2ccccc21)N1CCC2(CCCO2)CC1 71752748 NDRIBYHSFSDDNS-MRXNPFEDSA-N 299.414 3.278 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@@H](NCc3nc(C4CC4)cs3)C[C@@H]2C1 424277214 BRZJPIWFZFAILS-COVPZLACSA-N 292.448 3.314 0 50 CGAA CCCn1ccnc1CNc1cc(C(C)C)nc2ccnn12 72144586 HQSKEXADDLIYMM-UHFFFAOYSA-N 298.394 3.071 0 50 CGAA CCCC[C@H](CO)N[C@@H](C)CCc1ccc(OC)cc1 32551010 DJAQQGSUEOJESA-GOEBONIOSA-N 279.424 3.157 0 50 CGAA c1ccc([C@H]2OCC[C@@H]2CNCc2cscn2)cc1 328645961 ZWFVFTBEAJNAND-UKRRQHHQSA-N 274.389 3.011 0 50 CGAA C[C@@H](Nc1ncnc2[nH]ncc12)c1ccc(Cl)s1 170607538 JSBQUFXUBAVCBF-ZCFIWIBFSA-N 279.756 3.241 0 50 CGAA CCO[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)nc2)C12CCC2 170617318 MRXPBEKGWWPEOC-VXGBXAGGSA-N 295.766 3.240 0 50 CGAA COc1cccc(C(=O)N2Cc3ccccc3[C@H]2C)c1O 334302290 ZZKVBZQIMIKNFG-LLVKDONJSA-N 283.327 3.118 0 50 CGAA CCCC[C@H](CO)n1cnc2sc(C)c(CC)c2c1=O 42475800 QCOHXVWHKGLIOU-LLVKDONJSA-N 294.420 3.052 0 50 CGAA COc1cc(C)c(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1OC 242302396 YSGAAOSSYSWAEG-ATCWAGBWSA-N 289.375 3.387 0 50 CGAA CCCCOc1ccccc1[C@@H]1CC(=O)Nc2[nH]nc(C)c21 46016598 IAAIFMHKKOFWAL-ZDUSSCGKSA-N 299.374 3.371 0 50 CGAA CCc1c(-c2nc([C@H]3CCOC3)no2)[nH]c2ccccc12 96130264 WQYSAZGQXUYRTF-JTQLQIEISA-N 283.331 3.284 0 50 CGAA CC(C)c1ccoc1C(=O)Nc1cc2n(n1)CCCC2 286612015 QFWKZSDAPDMRSR-UHFFFAOYSA-N 273.336 3.188 0 50 CGAA CCN(Cc1cc(C2CC2)on1)Cc1ccc(C)o1 244601958 DVAMJPYBKJMDEZ-UHFFFAOYSA-N 260.337 3.476 0 50 CGAA CCS[C@@H]1CCCCN(C(=O)C2[C@@H]3CCC[C@@H]23)C1 246719025 GBJJJIIXOHRYGF-JHJVBQTASA-N 267.438 3.167 0 50 CGAA CC[C@H](NC(=O)Cc1ccc(C(C)C)cc1)[C@H]1C[C@H](O)C1 244564012 CLCMDRDBZKXIBK-ULQDDVLXSA-N 289.419 3.018 0 50 CGAA CN(C(=O)CN1CC[C@H]1c1cccs1)C1CCCCC1 244852941 VCJWDYGVYQABQV-AWEZNQCLSA-N 292.448 3.286 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1CCC(C2CCC2)CC1 617775456 GQTSGMHVRJDLDF-AWEZNQCLSA-N 287.403 3.493 0 50 CGAA C[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@]32C)C1=O 257346388 ANHNBZJWTALDIZ-OHTRNCERSA-N 250.382 3.179 0 50 CGAA CC[C@H](Nc1nc2cc(C)ccc2o1)[C@H]1C[C@H](O)C1 252523199 CBBZHGJDJPVVTB-SRVKXCTJSA-N 260.337 3.098 0 50 CGAA CCO[C@@H](C)C(=O)N(C)Cc1ccccc1C(F)(F)F 298479402 WMXWCGDUGHWKEK-JTQLQIEISA-N 289.297 3.089 0 50 CGAA COC[C@@H]1CCC[C@@H]1NC(=O)c1cccc(Cl)c1C 1565514864 MWPKEZLOAHOARH-FZMZJTMJSA-N 281.783 3.193 0 50 CGAA CCCNc1ccccc1NC(=O)C1=CCCCO1 190158319 NJOGHMCSFBSVKA-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA COCC1(Cc2nc(-c3ccc(Cl)cc3F)no2)CC1 568509922 HRMKCWPNOCZSGT-UHFFFAOYSA-N 296.729 3.498 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(F)cc2)c1 128349 QVTOFIKMWXHFGI-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CCCN1CCC(NC2C3CC4CC(C3)CC2C4)CC1 277257 OSTFEBZJTSDZPP-UHFFFAOYSA-N 276.468 3.275 0 50 CGAA CN(C(=O)c1ccc2cc[nH]c2c1)C1CCSCC1 219822017 LTULPACJXLQBNX-UHFFFAOYSA-N 274.389 3.136 0 50 CGAA Cc1nnc(-c2cccc(Br)c2)s1 19089071 NYKLGKJGFPPRHX-UHFFFAOYSA-N 255.140 3.276 0 50 CGAA CCCC[C@@H](CC(=O)O)NC(=O)Cc1ccccc1Cl 223607345 XDBDGVYXVJUKGV-LBPRGKRZSA-N 297.782 3.032 0 50 CGAA O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc(Cl)s1 224822673 AIQZHWGAVCMEJX-UHFFFAOYSA-N 299.710 3.491 0 50 CGAA CCN(Cc1nc(C(=O)O)co1)Cc1ccccc1Cl 572249327 FATLAXQDORGRCU-UHFFFAOYSA-N 294.738 3.048 0 50 CGAA Cc1cc(N(C)C)n2ncc(-c3ccccc3Cl)c2n1 12421753 ZAZRLNUHYGULIS-UHFFFAOYSA-N 286.766 3.424 0 50 CGAA O=C(c1ccc(Cl)cc1)c1cn2ccccc2n1 34328658 BNSSGGTXTJBUEV-UHFFFAOYSA-N 256.692 3.219 0 50 CGAA O[C@@H](CN1CCCCC1)C12CC3CC(CC(C3)C1)C2 5189623 ZVCDHPXELZRAFC-KLZNEWFBSA-N 263.425 3.050 0 50 CGAA O=C(NCCCn1ccnc1)c1ccc(Cl)cc1Cl 5635156 GUTLIVUMYAQCOK-UHFFFAOYSA-N 298.173 3.010 0 50 CGAA C[C@H]1CN(CC2CC2)Cc2cc(Cl)ccc2O1 14991605 FQSRCBKHYACOTB-JTQLQIEISA-N 251.757 3.333 0 50 CGAA CCCNC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 16607024 DAMAYBOSKGTSJW-UHFFFAOYSA-N 294.826 3.078 0 50 CGAA c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19301168 YPUGLZQRXQQCSX-UHFFFAOYSA-N 266.388 3.004 0 50 CGAA in-vitro O=C(/C=C/c1ccccc1)OCCc1ccccc1 1747873 MJQVZIANGRDJBT-VAWYXSNFSA-N 252.313 3.486 0 50 CGAA endogenous,in-man CC(C)c1cc(-c2n[nH]c(=Nc3ccccc3)s2)n[nH]1 1857526003 MKDZFSIJTIDLOP-UHFFFAOYSA-N 285.376 3.217 0 50 CGAA O=C(O)/C=C/c1ccc(OCc2ccccc2)cc1 160737 HCMSDYVKYZIYGA-DHZHZOJOSA-N 254.285 3.363 0 50 CGAA biogenic,in-vitro CC(C)(C)OC(=O)Nc1ccc(CCCC(=O)O)cc1 14632617 JVKQXXXBFHIZTQ-UHFFFAOYSA-N 279.336 3.441 0 50 CGAA in-vitro Cc1cccc(-n2nnc(C(=O)O)c2-c2cccs2)c1 19813824 PTHXKCFWFMBJAE-UHFFFAOYSA-N 285.328 3.002 0 50 CGAA Cc1ccc2nc(O)[nH]c2c1-c1ccn(C(C)C)n1 1875291967 RIICXDVMDRRDLI-UHFFFAOYSA-N 256.309 3.021 0 50 CGAA C[C@@H](NC[C@@H]1COC2(CCCCCC2)O1)c1ccsn1 1875393931 RQZGVLKFSCWNOR-CHWSQXEVSA-N 296.436 3.260 0 50 CGAA COC1CCC(Nc2cccc(-n3ccnc3)c2)CC1 129879759 ITGKMZGYGYPUPJ-UHFFFAOYSA-N 271.364 3.242 0 50 CGAA Cc1nc[nH]c1CN(C)[C@@H]1CCCc2ccccc21 65394110 GYPMIWKMSKYVTA-MRXNPFEDSA-N 255.365 3.228 0 50 CGAA CN(C)[C@H]1CCCCN(Cc2ccc(Cl)s2)C1 82098092 CHKFUEWPEYRPBG-NSHDSACASA-N 272.845 3.318 0 50 CGAA CCO[C@H](C)c1ccc(-c2ncc3c(ncn3C)n2)cc1 2100483901 ZLYOMJPBKOGHMT-LLVKDONJSA-N 282.347 3.128 0 50 CGAA Cc1ccc(OCCn2c([C@@H](C)O)nc3ccccc32)cc1 572465 ZRTXOBAPELRSEP-CQSZACIVSA-N 296.370 3.477 0 50 CGAA O=C(NCCc1c[nH]c2ccccc12)c1cccs1 53731 XPABVAIADVEYBD-UHFFFAOYSA-N 270.357 3.202 0 50 CGAA COc1cccc(NC(=O)COc2ccc(C)c(C)c2)c1 272964 HIRIQPQAYQXGMR-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA CC(C)(C)[C@@H](O)CSc1nc2ccccc2[nH]1 305254 FJEIFUPMNIQGNG-NSHDSACASA-N 250.367 3.062 0 50 CGAA Cc1cccc(Cl)c1NC(=O)[C@H](C)N1CCCC1 394247 GZHKUTDIVRBMIO-NSHDSACASA-N 266.772 3.071 0 50 CGAA O=C(CSc1nnc(-c2ccccc2)o1)c1ccncc1 408200 SZTKBJZGYDXPPQ-UHFFFAOYSA-N 297.339 3.107 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1 431995 OSPRCPKKQWLZBY-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA COc1cccc(C=O)c1OC(=O)c1ccccc1Cl 566018 IAAULYQLPOVIDT-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA CCOC(=O)c1cn2c(n1)sc1cc(OCC)ccc12 1393549 FDGVMMPDUHTKRC-UHFFFAOYSA-N 290.344 3.124 0 50 CGAA CC(C)(C)OC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F 2082817 ZWWPQRLHCUBHDD-CYBMUJFWSA-N 290.281 3.168 0 50 CGAA Cc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1 2858447 WKGMMBZYKMUIMI-UHFFFAOYSA-N 270.666 3.120 0 50 CGAA COc1cc(C=O)ccc1OCCOc1ccccc1F 2985095 VQVGJPBEJMHFRA-UHFFFAOYSA-N 290.290 3.105 0 50 CGAA CCCN1CCC(NCc2ccccc2Cl)CC1 3683613 INSZHYODJCAHJL-UHFFFAOYSA-N 266.816 3.304 0 50 CGAA COc1ccc(-c2noc(-c3ccccc3)n2)cc1OC 6702558 XXVYSJMOHXUWQB-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA CCc1ccc(NC(=O)c2c(CC)noc2C)cc1 8075984 CNDUFLNBDORKJC-UHFFFAOYSA-N 258.321 3.360 0 50 CGAA CCC[C@H]1C[C@H]1NC(=O)Cc1csc(C(C)(C)C)n1 225431191 NGIYRDKAOCIZIH-CMPLNLGQSA-N 280.437 3.288 0 50 CGAA CC(C)CCSc1nnc2[nH]c3ccccc3n12 9265837 MZFFJDQGSIWSRM-UHFFFAOYSA-N 260.366 3.349 0 50 CGAA Nc1nc2ccc(OCc3ccccc3)cc2s1 20133676 DBWISUPGDHAXIT-UHFFFAOYSA-N 256.330 3.458 0 50 CGAA Cc1ccc(CNC(=O)/C=C/c2cnc(C)s2)cc1 112228374 DXKJTYGJHVICDI-BQYQJAHWSA-N 272.373 3.090 0 50 CGAA COc1ccc([C@H](O)c2cccc(Cl)c2)cc1OC 4242408 FWPANKJTMPLIKF-OAHLLOKOSA-N 278.735 3.439 0 50 CGAA C[C@@H]1CCC[C@H](N(CCCN)Cc2ccco2)[C@@H]1C 32919843 ZSXDGBYADISEHJ-FMKPAKJESA-N 264.413 3.255 0 50 CGAA CC[C@@H](NC(=O)c1cccn1C(C)C)c1ccncc1 122650219 PSFLRIIKRSLJOM-CQSZACIVSA-N 271.364 3.345 0 50 CGAA Brc1ccsc1I 66338753 JRWOMWZUHZNFGP-UHFFFAOYSA-N 288.935 3.115 0 50 CGAA Cc1ccc(OC[C@@H](O)CN[C@@H](C)CC2(C)CC2)c(C)c1 32578225 NXUOFEBMOXRXAC-HOTGVXAUSA-N 291.435 3.211 0 50 CGAA CC(C)C[C@@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1 2726780 OMICCYZZXIQVSP-ZDUSSCGKSA-N 283.828 3.301 0 50 CGAA COC(=O)[C@H](Oc1ccc(C(C)=O)cc1)c1ccccc1 3884065 DDMGUTFQAHUPNE-MRXNPFEDSA-N 284.311 3.182 0 50 CGAA CCCC(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1 5524564 RZHLYABQJFHVRL-UHFFFAOYSA-N 288.322 3.067 0 50 CGAA O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC2CC2)C1 359701046 AXXQDVFLUNDIAY-NSHDSACASA-N 298.308 3.363 0 50 CGAA CC1(C)C[C@@H](CN(Cc2ccccn2)C2CC2)CCO1 216241201 FAGHJQPDSNDAEX-AWEZNQCLSA-N 274.408 3.251 0 50 CGAA O=C(c1ccc2ncccc2c1)N1CCC2(CCCO2)CC1 71747007 KONULHGAQBVLTK-UHFFFAOYSA-N 296.370 3.020 0 50 CGAA O=C1C2=C(O)Nc3ccccc3N=C2CN1c1ccccc1 217439957 JDXDYEGCKZAWAJ-UHFFFAOYSA-N 291.310 3.001 0 50 CGAA CSCC(=O)N1CCC[C@H](c2cccc(C)c2)C1 77374985 KMRRQLDEDNLVAA-AWEZNQCLSA-N 263.406 3.064 0 50 CGAA O=C(NCc1ccc2sccc2c1)[C@H]1CCC[C@@H](O)C1 220748047 VSLKIPGAXDCVQZ-UONOGXRCSA-N 289.400 3.069 0 50 CGAA c1cnc2c(OCC[C@H]3CCCNC3)cccc2c1 42773401 XOEOKIRTLUPHKY-CYBMUJFWSA-N 256.349 3.003 0 50 CGAA CCc1ccc(CN(C)C(=O)Nc2cncc(C)c2)nc1 97522644 GQFMQWKZXYXMNT-UHFFFAOYSA-N 284.363 3.011 0 50 CGAA c1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccco2)C3)cc1 95376240 RDQFKXWQIHGYDE-ZWKOTPCHSA-N 296.414 3.376 0 50 CGAA Cc1c(CN(C)Cc2cnc(C)n2C)[nH]c2ccccc12 97711730 KKHCYZKZGYPUAF-UHFFFAOYSA-N 282.391 3.150 0 50 CGAA COc1cc(-c2ccc(C)cc2)cc2c1OCCNC2 299799565 SSXCBPGVKMBXHU-UHFFFAOYSA-N 269.344 3.153 0 50 CGAA Cc1nc(-c2c(C)noc2C)cc(-c2c(C)nn(C)c2C)n1 825272168 CWKCSBUUHXQFOM-UHFFFAOYSA-N 297.362 3.074 0 50 CGAA CC(C)CC1(CNC(=O)C[C@@H]2CC2(F)F)CCC1 821011707 ZQHOBXREDWLFNB-LLVKDONJSA-N 259.340 3.364 0 50 CGAA C[C@H]1Cc2cc(NC(=O)c3cccn3C3CC3)ccc2O1 822512829 KVKKCACDLMHTBQ-NSHDSACASA-N 282.343 3.399 0 50 CGAA Cc1onc(-c2ccccc2)c1-c1n[nH]c(C2CC2)n1 825306881 ZBILUFPDLCMDPI-UHFFFAOYSA-N 266.304 3.313 0 50 CGAA CC(C)(C)C[C@@H](NC(=O)c1ccc(O)cn1)c1cccnc1 670446903 QPNKLBZGWXTEJX-OAHLLOKOSA-N 299.374 3.090 0 50 CGAA CC[C@@](C)(NC(=O)Nc1ccncn1)c1ccc(F)cc1 631458404 QENXCDXHWDEAFD-OAHLLOKOSA-N 288.326 3.063 0 50 CGAA CCS[C@H]1CCCC[C@@H]1NCc1nc(C2CC2)no1 170085952 DZEJPCMLQKRJKT-RYUDHWBXSA-N 281.425 3.101 0 50 CGAA CC(C)n1cc(C(=O)NC[C@H]2CCCc3ccccc32)cn1 189190747 UENAILSMKBEZCS-OAHLLOKOSA-N 297.402 3.314 0 50 CGAA Cn1ncc(C2CC2)c1C(=O)Nc1cccc2[nH]ccc12 667873268 WZHIWDZBFVLUTK-UHFFFAOYSA-N 280.331 3.031 0 50 CGAA Cc1cccc(CN2CCC[C@H]2c2cc(C)on2)n1 97681683 KRTNIZFVMBTWNG-HNNXBMFYSA-N 257.337 3.024 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccccc2F)cc1C 128481 DLOJJDDVBDPLHR-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA O=C(c1ccccc1)N1CCC[C@H](Nc2ccccc2)C1 11665183 PTOAVACQLURNPK-KRWDZBQOSA-N 280.371 3.403 0 50 CGAA CCNCC[C@H]1CCC(=O)N1Cc1cccc2ccccc12 12244773 BQUPLTFDFJABDV-QGZVFWFLSA-N 296.414 3.330 0 50 CGAA C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)[C@@H]1CCCO1 12383313 WFAGSUOYMAWPOD-PELKAZGASA-N 288.174 3.291 0 50 CGAA C[C@@H](NC(=O)c1cccc2ccccc12)[C@@H]1CCCO1 12383337 PJGZDTXCQUXJRP-WBMJQRKESA-N 269.344 3.137 0 50 CGAA COc1ccc(C)cc1-c1nc2sccn2c1C=O 12404832 PSMCIQUZKRUMFG-UHFFFAOYSA-N 272.329 3.192 0 50 CGAA O=C(Nc1ccccn1)c1cnc2c(Cl)cccc2c1O 13729876 JNBLONPILPDGFF-UHFFFAOYSA-N 299.717 3.241 0 50 CGAA O=c1nc2ccccc2c(-c2ccc(Cl)cc2)[nH]1 15659929 PYJVJFHQHJZAID-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA Cc1noc(C2CCC(CNC(=O)OC(C)(C)C)CC2)n1 200397192 ZEXOIFSODZSGKL-UHFFFAOYSA-N 295.383 3.177 0 50 CGAA OCc1ccccc1OCc1csc([C@H]2CCCO2)n1 153428584 LMXZHQLVZGEAOK-CQSZACIVSA-N 291.372 3.066 0 50 CGAA FCCN1CCC2(CC1)CCN(Cc1ccccc1)CC2 878815052 BGOXYEXIROWBAI-UHFFFAOYSA-N 290.426 3.334 0 50 CGAA COc1ccccc1C1CCN(C[C@H]2CCCOC2)CC1 38219501 OKADRUQFGKMRQU-OAHLLOKOSA-N 289.419 3.301 0 50 CGAA C[C@H](NCc1noc2ccccc12)c1cccc2c1OCO2 2325870118 KMFURNUCTFTMKI-NSHDSACASA-N 296.326 3.407 0 50 CGAA Nc1cc2c(cc1Br)-c1ccccc1C2=O 120444 UCQGTFXGGBTOFE-UHFFFAOYSA-N 274.117 3.243 0 50 CGAA O=C1Cc2ccccc2[C@H](c2ccccc2Cl)N1 163613 VLNJXJOOMLSKGD-OAHLLOKOSA-N 257.720 3.102 0 50 CGAA Cc1cc(C)cc(NC(=O)CCN2CCC(C)CC2)c1 178143 WGMWNVCJJTVHRB-UHFFFAOYSA-N 274.408 3.364 0 50 CGAA CSc1ccccc1NS(=O)(=O)c1cccs1 452604 ZVZXQNFEGGEJDS-UHFFFAOYSA-N 285.415 3.271 0 50 CGAA CCN(CC)C(=O)c1cccc2c(OC)ccc(OC)c12 1618247 PJCDEHFJFYBMLA-UHFFFAOYSA-N 287.359 3.339 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C)c1 2754828 TUVXBGLHYWSPRR-KBPBESRZSA-N 287.359 3.217 0 50 CGAA C[C@@H](NC(=O)c1cc(-c2ccco2)on1)c1ccccc1 3908383 DGCUESQZXSVHMM-LLVKDONJSA-N 282.299 3.426 0 50 CGAA COc1c2c(c(OC)c3c1[C@H]1C=C[C@H]3O1)[C@H]1C=C[C@@H]2O1 101144543 WBDNGSCZCZXGQX-KYXWUPHJSA-N 270.284 3.068 0 50 CGAA C[C@H]1CN(c2ccccc2)CCN1Cc1cccs1 65421575 QLPFDPQDJQECNS-AWEZNQCLSA-N 272.417 3.459 0 50 CGAA c1ccc2c(c1)CCN(CCc1ccc3c(c1)CCO3)C2 441227182 FTPYLWZUTNJXIT-UHFFFAOYSA-N 279.383 3.222 0 50 CGAA COC(=O)c1sc(OC)cc1OCc1ccc(C)cc1 1395895 BBYYTESCDJZNAO-UHFFFAOYSA-N 292.356 3.431 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)c1cccc2cc[nH]c12 336852967 BLCDWBWRPYXUAP-UHFFFAOYSA-N 294.310 3.427 0 50 CGAA CN(Cc1cscn1)C[C@H]1CCN(c2ccccc2)C1 215994474 NLAWQJHYWYRTEH-CQSZACIVSA-N 287.432 3.101 0 50 CGAA COc1cc(F)c(CN(C)C2CCSCC2)c(F)c1 215505519 XRBRAPPLIVHFJO-UHFFFAOYSA-N 287.375 3.301 0 50 CGAA COc1ccc(C(=O)Cc2nc3ccccc3o2)cc1OC 314142105 UCAJNQYSTIFOGV-UHFFFAOYSA-N 297.310 3.270 0 50 CGAA Cc1noc(C)c1C(C)(C)NC(=O)c1cccn1C(C)C 286833310 XNNDJAYIIPUCTH-UHFFFAOYSA-N 289.379 3.339 0 50 CGAA C[C@@H](NC(=O)c1scnc1C(C)(C)C)c1ccccn1 176423603 DEXBKEPNFBDXIH-SNVBAGLBSA-N 289.404 3.327 0 50 CGAA Cn1cc(Cl)c(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1 97632163 OCUDSMNIOZWSJB-MEBBXXQBSA-N 295.814 3.114 0 50 CGAA CCN(Cc1ccccc1OC)Cc1nccn1C1CC1 244564064 CLWXPYLWKVJAOW-UHFFFAOYSA-N 285.391 3.249 0 50 CGAA CCc1cc(CN(C)[C@@H](C)Cc2ncccc2C)on1 244691885 JKUHMXVUVXKUOZ-ZDUSSCGKSA-N 273.380 3.003 0 50 CGAA CC(=O)Nc1cc(F)ccc1-c1n[nH]c2ccccc12 1875340210 QKHRRGXGBRVJDM-UHFFFAOYSA-N 269.279 3.327 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1cnc2c(F)cccc2c1 1875379858 YHTUTDWZVROFNB-ORAYPTAESA-N 274.339 3.093 0 50 CGAA CC(=O)c1[nH]c(C)c(C(=O)N(CC(C)C)C2CC2)c1C 952972969 MONKBVXKWLEKRN-UHFFFAOYSA-N 276.380 3.095 0 50 CGAA Cc1nc(CN[C@H](CC(C)C)c2cccnc2)n(C)c1C 952967989 ISKFELZPAGWMGE-MRXNPFEDSA-N 286.423 3.309 0 50 CGAA C=CC(=O)NC1(c2c(Cl)cccc2Cl)CC1 1335860268 LKELRYSJCRVBPS-UHFFFAOYSA-N 256.132 3.285 0 50 CGAA Cc1cnc(CNC(=O)[C@H]2CC[C@H](C(C)C)CC2)o1 269917852 FNECIZOPRDHBON-JOCQHMNTSA-N 264.369 3.062 0 50 CGAA Cc1ocnc1C(=O)N(C)c1ccc(F)cc1Cl 1585756507 MEPDLPPMCXBKHH-UHFFFAOYSA-N 268.675 3.052 0 50 CGAA COc1ccc(NC(=O)NC(C)(C)C)cc1OC(C)C 170595375 AJZOCBBRIBEFCJ-UHFFFAOYSA-N 280.368 3.402 0 50 CGAA CCC(=O)N1CC[C@@H](c2nc(-c3cc(C)cc(C)c3)no2)C1 225593987 FUFYBAXKXIMUMZ-CYBMUJFWSA-N 299.374 3.079 0 50 CGAA CCC(=O)N[C@@H](C)c1nc2cc(Cl)c(Cl)cc2[nH]1 585087755 NKZSLGYDDIBHIT-LURJTMIESA-N 286.162 3.457 0 50 CGAA C[C@@H]1CCC[C@H](CCN2CCCC[C@@H]2[C@@H](C)O)C1 1615451002 IQAVUOOXSLHRKU-KLHDSHLOSA-N 253.430 3.438 0 50 CGAA CC[C@@]12C[C@@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2 1772813886 ZOSHBCNKSJGMSF-PBHICJAKSA-N 285.366 3.243 0 50 CGAA CC[C@]12C[C@H]1CN(C(=O)c1c[nH]nc1-c1cccc(F)c1)C2 1772818448 FJNUUKGDOMTMDX-YVEFUNNKSA-N 299.349 3.088 0 50 CGAA Cc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1 5478082 XQMUDLCVHAHUPM-LBPRGKRZSA-N 275.377 3.095 0 50 CGAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccon1 12381197 QWUDZCZJQSMUOI-UHFFFAOYSA-N 280.711 3.124 0 50 CGAA CC(C)c1ccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)cc1 13319982 JPBSFKCPLKXKAU-BETUJISGSA-N 276.380 3.451 0 50 CGAA C[C@@H]1Cc2cc(C(=O)NCc3cccs3)ccc2O1 16578306 BSQMNNMXJHDAOK-SNVBAGLBSA-N 273.357 3.002 0 50 CGAA O=C(CSc1nc(-c2ccccc2)n[nH]1)c1ccccc1 18126991 DLNCASBDPGAELF-UHFFFAOYSA-N 295.367 3.447 0 50 CGAA CN1CCN(CCCCOc2cccc3ccccc23)CC1 19367333 QFKRNEHOIZMNHG-UHFFFAOYSA-N 298.430 3.246 0 50 CGAA COc1cccc([C@@H]2CCCCN2C(=O)c2nc(C)c[nH]2)c1 19812820 LKXRRXOSVHSHTN-HNNXBMFYSA-N 299.374 3.094 0 50 CGAA c1ccc(COC[C@H]2CCN(C[C@H]3CCCCO3)C2)cc1 110641433 UJIOARYLJUROBG-ZWKOTPCHSA-N 289.419 3.094 0 50 CGAA C[C@@H]1CN(C(=O)c2ccc(C(=O)O)s2)c2ccccc21 237478041 OHFXVIQVJKHBDG-SECBINFHSA-N 287.340 3.210 0 50 CGAA CC[C@H]1CCc2sc(C(=O)NC[C@H]3CCCO3)cc2C1 13331145 YISPGWPXTZELSV-WCQYABFASA-N 293.432 3.172 0 50 CGAA CN(C)[C@H]1CCCCN(C/C=C/c2ccccc2)C1 82138267 RUZMHJJRULJLLW-YRYLYKBFSA-N 258.409 3.116 0 50 CGAA c1ccc2[nH]c(C3CCN([C@@H]4CCSC4)CC3)nc2c1 670453069 ANHDPZZHFHSKJS-CYBMUJFWSA-N 287.432 3.248 0 50 CGAA CC(C)n1cc(-c2ccc(OC(F)F)cc2)c(C(=O)O)n1 2325777323 WBGDJEKPETVYDR-UHFFFAOYSA-N 296.273 3.431 0 50 CGAA CC[C@H](C(=O)O)N(C)Cc1oc2ccc(F)cc2c1C 2325798265 BEPZHPZOMDBBFV-GFCCVEGCSA-N 279.311 3.175 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)s1 2325864750 YVSLPHZNYBETOF-WXHSDQCUSA-N 277.437 3.177 0 50 CGAA CCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 102375 IXLBWOFLBSGRAP-UHFFFAOYSA-N 275.373 3.210 0 50 CGAA CCCc1ccc(OCC(=O)NC2CCCC2)cc1 146557 ZVONQZIBCNZWMX-UHFFFAOYSA-N 261.365 3.077 0 50 CGAA CCOc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 239365 NQGHKMGOJKRMKQ-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA COc1ccc(NC(=S)NCCC(C)C)cc1 306336 KLHUOPNCFTYOOT-UHFFFAOYSA-N 252.383 3.028 0 50 CGAA CCCc1nnc(NC(=O)c2ccccc2OCC)s1 313076 LEVCZQHQMFRDPW-UHFFFAOYSA-N 291.376 3.142 0 50 CGAA O=C(O)C[C@@H](c1ccncc1)c1c[nH]c2ccccc12 814063 UAXLGHAFKLPXEL-ZDUSSCGKSA-N 266.300 3.170 0 50 CGAA CCCOc1ccc(C(=O)NCc2ccco2)cc1OC 2626087 WKWZQZDRKBOKNV-UHFFFAOYSA-N 289.331 3.007 0 50 CGAA CCOc1ccccc1-c1ccc(CN(C)C)cc1CO 2356153870 YFSOCOAKIZBGQK-UHFFFAOYSA-N 285.387 3.306 0 50 CGAA CCC(=O)Oc1cccc(C(=O)Nc2ccc(OC)cc2)c1 4841315 QWYHKUWQAOIVSQ-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Cc1cccc(-c2noc([C@@H](C)NC(=O)C(C)(C)C)n2)c1 4998322 ORISSFVHRHQNKU-LLVKDONJSA-N 287.363 3.268 0 50 CGAA CCc1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 103410437 LLJSNEGIZBSJRZ-ULQDDVLXSA-N 271.404 3.486 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1C 10772704 FBVPXERJYCJEDG-UHFFFAOYSA-N 286.306 3.345 0 50 CGAA COc1ccc(NC(=O)C2CCCCC2)cc1NC(C)=O 10778825 DMRKNCTYDXOBKV-UHFFFAOYSA-N 290.363 3.172 0 50 CGAA Cc1cccc(NC(=S)N[C@H](C)c2ccccc2)n1 5571297 VWBHZCJZMLVKFD-GFCCVEGCSA-N 271.389 3.438 0 50 CGAA Cc1nc2ccccc2c(=O)n1Cc1ccccc1Cl 6702788 HYCHUQQKAWBBIR-UHFFFAOYSA-N 284.746 3.407 0 50 CGAA CC[C@]1(CO)CCCN(C(=O)c2cc(F)ccc2Cl)C1 20534898 JZHHDWYRVCUZSI-HNNXBMFYSA-N 299.773 3.104 0 50 CGAA COc1ccc(Oc2ccc(C(C)=O)c(C)n2)cc1 1394693 GLDHTIPBRJMRCV-UHFFFAOYSA-N 257.289 3.394 0 50 CGAA C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)NCC(C)(C)CCCO 334007248 LGBANYSHJGDXRL-RBSFLKMASA-N 296.455 3.148 0 50 CGAA Cc1cncc(CN2CC[C@@H](n3ncc4ccccc43)C2)c1 253431075 ZIDVCOMOLBXBGB-QGZVFWFLSA-N 292.386 3.187 0 50 CGAA O=C(C1CCC(c2ccccc2)CC1)N1[C@H]2CC[C@H]1COC2 335200968 KZISULNYGPNPAS-FOIPXRHGSA-N 299.414 3.350 0 50 CGAA Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1 154650081 VUGSAYYOVNIWTI-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA COc1ccc(CNC(=O)[C@H]2CCc3ccccc32)cc1F 215982974 YCBIJXPIZFTQCJ-HNNXBMFYSA-N 299.345 3.181 0 50 CGAA CC(C)CC1(C(=O)N2CC[C@@]3(CCCOC3)C2)CCC1 375316768 DZMOTBALAODORD-INIZCTEOSA-N 279.424 3.232 0 50 CGAA CCOC(=O)c1sc(C(F)(F)F)nc1C(F)(F)F 44154616 RUCRKLXFNVHZBW-UHFFFAOYSA-N 293.188 3.357 0 50 CGAA CC(C)c1nccn1[C@@H](C)C(=O)N1Cc2ccccc2C1 95498958 XVTOZAKQOKFEPP-ZDUSSCGKSA-N 283.375 3.110 0 50 CGAA Cc1cc(C(=O)N2CCCCC[C@H]2c2ccco2)nc(C)n1 336398082 KXZDRXLAQAQEPL-HNNXBMFYSA-N 299.374 3.444 0 50 CGAA Cc1ccc(CNC(=O)N2CCC[C@](C)(F)C2)s1 296257775 LKHLABVLOGYWLK-ZDUSSCGKSA-N 270.373 3.090 0 50 CGAA CCCC1CCC(NC(=O)c2cc(C)cc(O)n2)CC1 622326601 XXDLJIJBUFEWBE-UHFFFAOYSA-N 276.380 3.184 0 50 CGAA CCCN(Cc1nc(C)n[nH]1)[C@H](C)c1ccccc1 244872852 WFNVXOAXEZVBQC-GFCCVEGCSA-N 258.369 3.086 0 50 CGAA O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)NC1CC1 253413689 VKSJVZNZJQZFNY-OAHLLOKOSA-N 288.778 3.400 0 50 CGAA Cc1c(C(=O)CN2CCCC2)ccn1-c1ccc(F)cc1 253476162 RRYDOXWXQIJZHQ-UHFFFAOYSA-N 286.350 3.203 0 50 CGAA Cc1ccc2c(CCN[C@@H]3CCOC3)c(C)[nH]c2c1C 584894180 VJTJIEPKGHZZNI-CQSZACIVSA-N 272.392 3.014 0 50 CGAA CC(=O)c1[nH]c(C)c(C(=O)N[C@@H](C)C2=CCCCC2)c1C 670454808 VXVNRJQRGJGBEJ-NSHDSACASA-N 288.391 3.453 0 50 CGAA Oc1cccc(CNCC(F)(F)c2ccccc2)c1F 1875318181 OTLOCLMGNDTOBQ-UHFFFAOYSA-N 281.277 3.413 0 50 CGAA Clc1ccc2c(c1)CC[C@H](N[C@@H]1CC13CCOCC3)C2 1171099608 JPYRIDPVYOSUGL-JKSUJKDBSA-N 291.822 3.356 0 50 CGAA CO[C@@H]1CCC[C@H](N[C@H](C)Cc2cccc(O)c2)CC1 885969464 SWUGSADBYUIXTO-UKPHBRMFSA-N 277.408 3.261 0 50 CGAA Cc1cncc(CCCN(C)Cc2csc(C)n2)c1 170607019 KISXBAVUIJTINI-UHFFFAOYSA-N 275.421 3.220 0 50 CGAA Cc1cnc(CSc2nnc(C(F)(F)F)s2)o1 187421549 VNXVBPSASWNZHN-UHFFFAOYSA-N 281.284 3.146 0 50 CGAA Cn1nncc1/C=C(\Cl)c1nc2ccc(Cl)cc2[nH]1 584908873 SQSVFWIYBMFMHN-UITAMQMPSA-N 294.145 3.082 0 50 CGAA COc1ccc(-c2cn([C@H]3CC[C@@H](C)C3)nn2)cc1 585124291 PQEHCOPQAJITNE-YPMHNXCESA-N 257.337 3.315 0 50 CGAA CN(Cc1c(Cl)cncc1Cl)CC1CCOCC1 216424555 MUAYOXXJCVHFCP-UHFFFAOYSA-N 289.206 3.247 0 50 CGAA CSC[C@H](C)N[C@@H](C)COc1c(C)cccc1C 20869149 SCBFLUCRSJJJBR-KBPBESRZSA-N 267.438 3.412 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCC1 15327385 PEJQTEXOAANMLI-JTQLQIEISA-N 267.756 3.166 0 50 CGAA Cc1cccc(C)c1N[C@H](C)c1nc(-c2cnccn2)no1 19732178 COAAUNOSBPSSBU-GFCCVEGCSA-N 295.346 3.317 0 50 CGAA CC(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C)C3 132230 ATCMZEYXQHBDNM-MRVPVSSYSA-N 292.429 3.497 0 50 CGAA Cc1oc2ccccc2c1CNc1cn[nH]c(=O)c1Cl 302227581 UWKJHLWUTSFHHI-UHFFFAOYSA-N 289.722 3.090 0 50 CGAA Brc1cccc(O[C@H]2CCCCO2)c1 400099 YDIPSMGGPVMCHP-NSHDSACASA-N 257.127 3.355 0 50 CGAA in-vitro O=Cc1ccc(OCc2cnc(Cl)s2)cc1 2574854 BNYUJVFLCKATAC-UHFFFAOYSA-N 253.710 3.188 0 50 CGAA in-vitro CC(C)c1ocnc1C(=O)N[C@H]1C[C@H](c2ccccc2)C1 798023146 GZIXMFKIVGQGAQ-HDJSIYSDSA-N 284.359 3.474 0 50 CGAA O[C@@H](CN1CCC[C@H]1Cc1ccccc1Cl)C1CC1 838796692 KLZZHYBQKVWNIS-HOCLYGCPSA-N 279.811 3.118 0 50 CGAA Cc1cccc(-c2noc([C@H]3CCC[C@H]3CN)n2)c1F 848626358 BCOVBJJQJHPKSK-QWRGUYRKSA-N 275.327 3.027 0 50 CGAA CC(C)(C)SCCN1CC[C@@H]2OCCC[C@@H]2C1 242288019 YKLDEPQEAQKERY-OLZOCXBDSA-N 257.443 3.019 0 50 CGAA CO[C@@H](CN[C@@H](C)c1cccc(O)c1)C1CCCC1 658315985 ONGPJCZSGROHHD-LRDDRELGSA-N 263.381 3.248 0 50 CGAA O=C(O)c1cc(Br)cc(C(F)F)c1 616578538 WBOOCIGCKUHOOY-UHFFFAOYSA-N 251.026 3.085 0 50 CGAA CCCc1ccc(C(=O)N[C@H]2CCC[C@@H](C(=O)O)C2)cc1 2325726618 CRHUPECFGWKZRJ-CABCVRRESA-N 289.375 3.012 0 50 CGAA Cc1ccc2c(N3C[C@H](CO)C[C@H]3C)ccnc2c1Cl 2325780672 GNZMJEXTQIEBLT-VXGBXAGGSA-N 290.794 3.404 0 50 CGAA Cc1ccc(CC(=O)N(C)[C@H]2C[C@H](c3ccccc3)C2)cn1 2325782542 FYFGUIQJSLHANI-IYARVYRRSA-N 294.398 3.337 0 50 CGAA Cc1cc(F)c(F)c(C(=O)N2CCCC2)c1Cl 172971 FVNMDPWOGNYXNE-UHFFFAOYSA-N 259.683 3.163 0 50 CGAA O=C(Oc1cccc(OC(=O)c2ccco2)c1)c1ccco1 294659 PPIVYUNYGYDIQR-UHFFFAOYSA-N 298.250 3.311 0 50 CGAA COc1ccc(Cl)cc1NC(=O)Nc1cccnc1 399215 FKQLYLKBPINCAN-UHFFFAOYSA-N 277.711 3.388 0 50 CGAA NC(=O)N[C@@H](c1ccccc1)c1ccccc1Cl 437831 CUSODORKHKDFPG-ZDUSSCGKSA-N 260.724 3.098 0 50 CGAA C[C@@H]1CCCC[C@H]1NC(=O)COc1ccccc1Cl 999734 KIMIAPVLABVEQV-DGCLKSJQSA-N 281.783 3.414 0 50 CGAA Cc1cc(C)n(Cc2c(Cl)cccc2Cl)c(=O)n1 1994171 LIXGJUSFXHFLGE-UHFFFAOYSA-N 283.158 3.215 0 50 CGAA O=C(O)c1c(Cl)c(Cl)nc(Cl)c1Cl 2173185 FNZSPKURESXAII-UHFFFAOYSA-N 260.891 3.393 0 50 CGAA O=C(CN1CC[C@@H]2CCCC[C@H]2C1)Nc1ccccc1F 247359417 DPLMPMVENAIFMV-KBPBESRZSA-N 290.382 3.276 0 50 CGAA CN(CCC(=O)Nc1ccc(F)cc1)Cc1ccccc1 2765089 RWUHNDTZHAGOCY-UHFFFAOYSA-N 286.350 3.286 0 50 CGAA CCCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2 4040511 CAVOCRZWSBMIPC-UHFFFAOYSA-N 297.376 3.372 0 50 CGAA Cc1cccc(CN(C(=O)c2ccccn2)C(C)C)c1 55308733 KZPDLXOTDMJZHS-UHFFFAOYSA-N 268.360 3.441 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccc(F)cc1F 227219401 GLNPKUJYMURBAP-LKTVYLICSA-N 295.329 3.183 0 50 CGAA c1csc(-c2noc([C@H]3COc4ccccc4O3)n2)c1 109461008 HBGSUFGAGQONKO-LLVKDONJSA-N 286.312 3.311 0 50 CGAA CCCCCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 2191972 ABQKBYVHOVAZNP-KBPBESRZSA-N 295.404 3.044 0 50 CGAA Cc1cc(C)c(CN(C)[C@H](C)c2ccon2)c(C)c1CO 55382891 QTYOELWZBBAWLK-CQSZACIVSA-N 288.391 3.285 0 50 CGAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(O)cc1 71279988 TZINRTVVYOWOOF-LBPRGKRZSA-N 271.320 3.293 0 50 CGAA Cc1ccc(CN(C)C(=O)[C@H](C)n2ccnc2C(C)C)o1 67804148 NHEFNDOVWXLTFX-ZDUSSCGKSA-N 289.379 3.128 0 50 CGAA CN(CCc1nc2ccc(F)cc2[nH]1)C[C@H]1CC12CCC2 20204957 IGLXRTCFVJAZDZ-GFCCVEGCSA-N 287.382 3.367 0 50 CGAA C/C=C(\C)CN1CC[C@H](c2cc(OC)ccc2OC)C1 65452935 RYLBOMBMOILHHT-GUVYXZIWSA-N 275.392 3.459 0 50 CGAA Cc1ccccc1Cc1nc(CCc2ccccc2)n[nH]1 65455174 FAPSDUTVUSHZJY-UHFFFAOYSA-N 277.371 3.489 0 50 CGAA C[C@H](NC[C@H]1CCc2ccccc21)[C@]1(C)CCCO1 252484784 GHLJCDXTUXRIBM-LXZKKBNFSA-N 259.393 3.264 0 50 CGAA O[C@@H]1CCCN(c2ccnc3cc(C(F)(F)F)ccc23)C1 122880273 WDPYPJQFDHVSQE-LLVKDONJSA-N 296.292 3.215 0 50 CGAA CN(C(=O)/C=C/c1ccccc1)[C@@H]1CCOC(C)(C)C1 219732164 SGGYPWFPODQHKK-BOLDSZDNSA-N 273.376 3.116 0 50 CGAA Cc1nc2ccc(Br)cc2cc1C(=O)O 32099546 SUMQBGSBJLFVKS-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA O=C(c1cccc2ccsc12)N1CC[C@H](OC(F)F)C1 606442901 ROAVTMVMAHHYAO-JTQLQIEISA-N 297.326 3.355 0 50 CGAA CN(C(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)C1CCC1 242001075 VCTXXYVBXYPVRL-DVLUHMITSA-N 262.397 3.005 0 50 CGAA CC1(C)C[C@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 131527092 PJVKBBDYDGCKSW-AWEZNQCLSA-N 292.810 3.035 0 50 CGAA c1coc(CN[C@H]2CCCN(C3Cc4ccccc4C3)C2)c1 39466719 JFEMCXQHGFPPDW-KRWDZBQOSA-N 296.414 3.001 0 50 CGAA O=C(NC1CC1)c1cccc(-c2ccc3c(c2)OCCO3)c1 426726911 QHHIGJSHSAGTQZ-UHFFFAOYSA-N 295.338 3.017 0 50 CGAA CCCCCNc1nccc(-c2c(C)nn(C)c2C)n1 48441261 QVZBJFKSNGYAMV-UHFFFAOYSA-N 273.384 3.096 0 50 CGAA CCCc1nnc(-c2cccc(OC)c2OC)s1 426551411 ZDANPDIIXCVOIT-UHFFFAOYSA-N 264.350 3.175 0 50 CGAA C[C@@H](c1cccnc1)N(C)Cc1ccc2c(c1)CCO2 183724526 AOZMQPWXMVOZKT-ZDUSSCGKSA-N 268.360 3.210 0 50 CGAA CCO[C@@H]1C[C@H](N(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)C1(C)C 252516939 YCMDMOPTIVGOBU-YYFQZIEXSA-N 279.424 3.085 0 50 CGAA Cc1nc(C(=O)N2CC[C@@H]2c2cccs2)cs1 825317545 XRWQYCNLKTUESM-SNVBAGLBSA-N 264.375 3.100 0 50 CGAA Cc1nn(C)cc1-c1nc(-c2ccco2)nn1C(C)(C)C 825649937 FUOKRTJXHLUMRR-UHFFFAOYSA-N 285.351 3.002 0 50 CGAA c1ccc2c(c1)CCN1c3nc4ccccc4nc3NC[C@@H]21 585091602 KQQCOPLSURIQAA-INIZCTEOSA-N 288.354 3.159 0 50 CGAA Cc1nc(-c2cc(C)c3nc(N)sc3c2)n(C(C)C)n1 825291976 FYPQSKBGSVJBKQ-UHFFFAOYSA-N 287.392 3.335 0 50 CGAA CCSC[C@H](C)NCc1nc2cc(C)c(C)cc2[nH]1 584888156 ANZKNZXSCNUODP-LBPRGKRZSA-N 277.437 3.411 0 50 CGAA CC(=O)Nc1ccc(-c2nccn2CC(F)(F)F)cc1 71774891 ZMGCHQDPXZIDFK-UHFFFAOYSA-N 283.253 3.071 0 50 CGAA CC[C@H](c1ccccn1)N(C)Cc1cccc2nonc12 952986757 KLBHOYRHJMZFBS-OAHLLOKOSA-N 282.347 3.201 0 50 CGAA Cc1c(C(=O)N[C@H]2CCO[C@@H](C)C2)oc2ccccc12 271296368 QBUUAESFWGLRMW-JQWIXIFHSA-N 273.332 3.039 0 50 CGAA C=Cn1nccc1CNc1ccc([C@@H]2CCOC2)cc1 1775991889 NWJJGWVXSDYDIA-CQSZACIVSA-N 269.348 3.100 0 50 CGAA CCN(CC)[C@@H]1CCN(c2cc(C)nc3ccccc23)C1 301451762 GBUPIZJVXYQKKJ-OAHLLOKOSA-N 283.419 3.464 0 50 CGAA O[C@@H](CNCc1ccccc1Cl)c1ccsc1 219107049 MQIURWYSOIWJRS-ZDUSSCGKSA-N 267.781 3.225 0 50 CGAA COc1ccc(-c2noc(Cc3ccccc3F)n2)cc1 109531392 KDLQWEYHRDQZEI-UHFFFAOYSA-N 284.290 3.475 0 50 CGAA CN(C(=O)CNc1cccc2ccn(C)c12)c1ccccc1 190808375 RRVNSCHSDMFOJE-UHFFFAOYSA-N 293.370 3.253 0 50 CGAA CC(C)(C)OC(=O)CC[C@H]1CNc2ccccc2C1 675050238 MILOCAMKWNKFJS-GFCCVEGCSA-N 261.365 3.393 0 50 CGAA O=C(O)[C@@H]1[C@@H]2CC[C@]1(c1ccc(Br)cc1)C2 1857529976 RPYDJWOAYYXMIT-YDEJPDAXSA-N 281.149 3.201 0 50 CGAA C[C@H](CO)C1CCN(c2ncc(C(F)(F)F)s2)CC1 651430065 CIHBRBRBAALECQ-MRVPVSSYSA-N 294.342 3.007 0 50 CGAA O=C(CCC1CCN(CC2CCCCC2)CC1)NC1CC1 12300196 SSPFJMRQQUAFHF-UHFFFAOYSA-N 292.467 3.338 0 50 CGAA O=C(Cc1c(F)cccc1Cl)Nc1ccncc1F 132385870 ZWIQCADWIRSVKC-UHFFFAOYSA-N 282.677 3.194 0 50 CGAA O=C(Nc1nccs1)c1c(F)cccc1Cl 5575265 PVUWGFGTNJHUBQ-UHFFFAOYSA-N 256.689 3.188 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)o1)c1ccoc1 16651504 WBRSYKFKLZRXSS-UHFFFAOYSA-N 267.284 3.470 0 50 CGAA Nc1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1 4237626 OQCGFIUIEBWQBP-UHFFFAOYSA-N 265.316 3.238 0 50 CGAA in-vitro O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@H]1c1ccccc1 501291 IEGGOVHQZJEQIJ-BSDSXHPESA-N 277.367 3.462 0 50 CGAA Cc1cccc(Oc2ccccc2CNC(=O)C(C)(C)N)c1 237720121 WRBHMLNTJRNUAO-UHFFFAOYSA-N 298.386 3.141 0 50 CGAA CNc1nc(NCc2ccccc2)c2ccccc2n1 4186254 JMYLZKXFAKCSQR-UHFFFAOYSA-N 264.332 3.284 0 50 CGAA Cc1cc(NC(=O)N2CCC[C@H]3C[C@H]32)cnc1Cl 806343332 CFAIHMXRBXKSDD-GXSJLCMTSA-N 265.744 3.060 0 50 CGAA CCS[C@H](C)c1noc(CN2[C@@H](C)CC[C@H]2C)n1 151839759 GQTVLYFEVSNEJJ-OUAUKWLOSA-N 269.414 3.257 0 50 CGAA Cc1cc(F)c(F)c(C(=O)N2CCCC[C@@H]2C)c1 91050 LHNADYNKNWXSIM-JTQLQIEISA-N 253.292 3.288 0 50 CGAA CCCc1cnc(NC(=O)[C@H]2C=CCCC2)s1 2325734264 NZVWIBCVHTVDLR-JTQLQIEISA-N 250.367 3.390 0 50 CGAA CC(C)CCNS(=O)(=O)c1cc(Cl)ccc1Cl 30395 SJCNQDFPWTWNNW-UHFFFAOYSA-N 296.219 3.318 0 50 CGAA c1ccc(CCCc2nc(-c3cccnc3)no2)cc1 91510 GBOFDDCEVRVTHC-UHFFFAOYSA-N 265.316 3.307 0 50 CGAA COc1cc2c(cc1OC)CN(C[C@H]1CC=CCC1)CC2 216416 ADJAGZGQSFFFCM-AWEZNQCLSA-N 287.403 3.418 0 50 CGAA CC[C@@]1(C)C[C@@](CC(=O)O)(c2ccc(OC)cc2)CCO1 367114 HLGMPFVKTVGBFG-DLBZAZTESA-N 292.375 3.387 0 50 CGAA biogenic,in-vitro O=C(Nc1ccccc1)OCc1ccc2c(c1)OCO2 395317 LOTLGDVDJCHWAF-UHFFFAOYSA-N 271.272 3.164 0 50 CGAA CC[C@@H]1CCCCN1C(=O)c1c(F)cccc1F 466095 WTQVFQTUFBUOBK-SNVBAGLBSA-N 253.292 3.370 0 50 CGAA CCN(CC)CCOC(=O)Nc1ccc(Cl)cc1 1671720 IGIPWMWSHSBHGY-UHFFFAOYSA-N 270.760 3.230 0 50 CGAA Cc1ccc(C(=O)c2cncc(Br)c2)cc1 2484217 AJZRSLVRFSCCIL-UHFFFAOYSA-N 276.133 3.384 0 50 CGAA biogenic,in-vitro COC(=O)c1sccc1NC(=O)c1cccc(Cl)c1 2738650 GXZIILPZIOBKIY-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA COc1ccc2nc(SCCN3CCCCC3)[nH]c2c1 3876545 AJTPNHQTIIZFEC-UHFFFAOYSA-N 291.420 3.150 0 50 CGAA CCC(CC)[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 4773006 MLJMTWAVDGSYRT-HUUCEWRRSA-N 286.375 3.244 0 50 CGAA Fc1ccc(Nc2nccc(N3CCCCC3)n2)cc1 244180445 VIURDODCHFXBMZ-UHFFFAOYSA-N 272.327 3.350 0 50 CGAA COc1ccc(C)cc1NC(=O)Nc1ccccn1 6715345 ZVOFHOIAMISOGP-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA Cc1c(Cl)cccc1NC(=O)Nc1ccon1 6726131 AMPYOPZJFDUJCL-UHFFFAOYSA-N 251.673 3.280 0 50 CGAA CCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1 8611522 LHNQQZMZLJIOJQ-UHFFFAOYSA-N 280.327 3.168 0 50 CGAA C[C@H]1CCCN([C@H](C)c2nc(C(C)(C)C)no2)C1 225259209 YADPAQJOCYEKEW-WDEREUQCSA-N 251.374 3.160 0 50 CGAA C[C@@H]1CCCN([C@H](C)c2nc(C(C)(C)C)no2)C1 225259174 YADPAQJOCYEKEW-GHMZBOCLSA-N 251.374 3.160 0 50 CGAA Cc1ccc(-c2nnc(N3CCC[C@H]3C(C)C)n2C)s1 225686956 JRWLUUKHUNTJQD-LBPRGKRZSA-N 290.436 3.477 0 50 CGAA Cc1n[nH]c2c1[C@H](c1ccc(Cl)cc1)SCC(=O)N2 20464214 CPTCAPBNBZFDSA-LBPRGKRZSA-N 293.779 3.146 0 50 CGAA CCc1noc([C@H](C)N[C@@H](C)Cc2ccc(C)cc2)n1 20908706 CROOVDAOKHVUTH-STQMWFEESA-N 273.380 3.222 0 50 CGAA O=c1[nH]c(-c2ccccc2)nc2oc(-c3ccccc3)nc12 170623648 GCDRNZYQUDCYGD-UHFFFAOYSA-N 289.294 3.245 0 50 CGAA Cc1cccc(OCc2nc3ccccc3n2C)c1 283827 WFFLIQFRRSYCGB-UHFFFAOYSA-N 252.317 3.461 0 50 CGAA C[C@@H](O)CNc1ncnc2sc(-c3ccccc3)cc12 235382 VSFLQJXRKHPCHX-SNVBAGLBSA-N 285.372 3.151 0 50 CGAA C[C@@H]1CC[C@H](n2cc(C(=O)C(F)(F)F)nn2)C[C@H]1C 251767281 KLZOCNBBHXRQIX-HLTSFMKQSA-N 275.274 3.020 0 50 CGAA C[C@H](O)CC(C)(C)CNC(=O)N1C[C@@H](C)CCC[C@H]1C 252587240 WPBMMWDFEAVQHA-MJBXVCDLSA-N 284.444 3.004 0 50 CGAA N[C@@H]1CC[C@H](C(=O)Nc2cccc(-c3ccccc3)c2)C1 72457975 VFGFQPKGODDMGE-JKSUJKDBSA-N 280.371 3.420 0 50 CGAA CCCNC(=O)c1cc(Br)ccc1Cl 37974648 CGNHBJMZOHKLGG-UHFFFAOYSA-N 276.561 3.242 0 50 CGAA CC(C)c1ncc(CN2CC[C@@]3(CCCN(C)C3)C2)s1 334235531 KJWRKBRANFXYIF-MRXNPFEDSA-N 293.480 3.184 0 50 CGAA CCN(Cc1ccccn1)Cc1c(OC)ccc(F)c1F 215654761 JJOZGYIUDLMIQK-UHFFFAOYSA-N 292.329 3.391 0 50 CGAA C[C@@H]1CCCCN1CCN(C)Cc1ccc2c(ccn2C)c1 223041597 QZFXEHOHWLYLLM-MRXNPFEDSA-N 299.462 3.485 0 50 CGAA Cn1c(SCCC(C)(C)C)nnc1-c1ccncc1 284686319 GNOPJVJHNXGIOK-UHFFFAOYSA-N 276.409 3.405 0 50 CGAA O=C(c1cncc(/C=C/C2CCCCC2)n1)N1CCCC1 426445502 INYOWZVRVWAYBZ-CMDGGOBGSA-N 285.391 3.306 0 50 CGAA Cc1ccc(N2C(=O)c3ccccc3[C@@H]2N(C)C)cc1 334163347 PSWNAZWBUGGQKT-MRXNPFEDSA-N 266.344 3.216 0 50 CGAA CCCCOc1cc(Br)ccc1C(=O)OC 97756823 MOZGSDXONNYCGP-UHFFFAOYSA-N 287.153 3.415 0 50 CGAA Cc1ccc(N2CCC[C@H](c3ccccc3C)C2)nn1 95523490 RDYXKAVKMRQBGF-HNNXBMFYSA-N 267.376 3.477 0 50 CGAA CCC[C@]1(CO)CCCN(CCCC(F)(F)F)C1 91876428 KVDKWHDXCHJZTR-LBPRGKRZSA-N 267.335 3.204 0 50 CGAA O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CC[C@H]1c1ccc(Cl)cc1 257365475 BFMBURDGXRZWGE-APIJFGDWSA-N 291.778 3.181 0 50 CGAA CCCCOc1cccc(-c2cnn([C@H](C)C(=O)O)c2)c1 534589970 GMILCUWHQBNAHM-GFCCVEGCSA-N 288.347 3.375 0 50 CGAA C[C@@H](NC(=O)CCOc1ccccc1)C1=CCCCC1 827989630 HCAFSYBFQNQDLJ-CQSZACIVSA-N 273.376 3.461 0 50 CGAA Cc1cnc(CN[C@@H](C)Cc2ccccc2F)s1 188081478 FBSOXXAEUIUOSW-JTQLQIEISA-N 264.369 3.311 0 50 CGAA CCc1nn(C)cc1N[C@@H](C)c1ccc(F)c(O)c1 1616035117 RKPKDEHTWQTEGF-VIFPVBQESA-N 263.316 3.000 0 50 CGAA CCc1ccccc1OCC(=O)Nc1ccc(F)cc1 131372 SYOZYZGYWBUKEG-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(C)cc1F 15314004 BZSWUTBWTRYSMZ-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA COc1ccc(NC(=O)c2ccsc2)cc1OC 12274758 KKFZRRSHKTWVEB-UHFFFAOYSA-N 263.318 3.018 0 50 CGAA C[C@@H]1CCC[C@H](/C=C/Nc2ccc(C(=O)O)c(O)c2)C1=O 1776111227 HPNWCUFVPULAMQ-QSNNZYTBSA-N 289.331 3.021 0 50 CGAA CSc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1 11947713 BOOPAZVCCLLOFC-QWHCGFSZSA-N 293.388 3.238 0 50 CGAA Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)nc1 12527509 ALFATFZEKLCJFS-UHFFFAOYSA-N 278.714 3.364 0 50 CGAA Cc1noc2nc(C3CC3)cc(C(=O)NC3CCCCC3)c12 12799358 BYXMTQWVFHUMJX-UHFFFAOYSA-N 299.374 3.471 0 50 CGAA Cc1ccccc1N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 18182207 LXRKHSCGMSSWTL-RYUDHWBXSA-N 275.735 3.017 0 50 CGAA COc1ccc(-c2cccc(C(=O)O)c2)cc1OC 2574077 ZDBOLXDKLAYRRK-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro CC(C)c1ccc(C(=O)N[C@@H]2CCc3c(O)cccc32)nc1 332318034 YTISKUADLSDQOV-OAHLLOKOSA-N 296.370 3.328 0 50 CGAA O=C([C@H]1CCCOC1)N1CCCC[C@H]1Cc1ccccc1 263910585 HHWRYBSNUSDYLW-IRXDYDNUSA-N 287.403 3.037 0 50 CGAA C=CC(=O)N(Cc1ccccn1)c1ccc(Cl)cc1 1875366761 RDEBXQDYBQDVQU-UHFFFAOYSA-N 272.735 3.454 0 50 CGAA Cc1cnccc1-c1ccc(O[C@H]2CCOC2)cc1 887268346 JGBXIDXXKHERPE-HNNXBMFYSA-N 255.317 3.225 0 50 CGAA COc1ccc(CO)c(-c2scnc2C(F)(F)F)c1 888094906 GNMCBOMAHRBJCJ-UHFFFAOYSA-N 289.278 3.330 0 50 CGAA Fc1ccc([C@H](Cn2ccnc2)NC[C@@H]2C=CCC2)cc1 2325761535 RBVBDEUVHHRTQH-PBHICJAKSA-N 285.366 3.319 0 50 CGAA C[C@]1(CN[C@H]2CCCC[C@H]2F)OCCc2sccc21 2325801873 YXSAZRYKFCCFLB-VNHYZAJKSA-N 283.412 3.406 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCC(CC(=O)O)CC2)C1 953109469 ZYGJZYDBFVHBNZ-UHFFFAOYSA-N 297.395 3.279 0 50 CGAA C[C@@H]1CCCCN1C(=O)Cc1ccc(Br)cc1 30700 KSSKTZIKSIFQCG-LLVKDONJSA-N 296.208 3.393 0 50 CGAA CC(=O)CC(C)(C)S(=O)(=O)c1ccc2ccccc2c1 60114 XSALLLVLMAODEI-UHFFFAOYSA-N 290.384 3.371 0 50 CGAA OCc1cn(-c2ccccc2)nc1-c1cccs1 176790 VXPKOZBAZPODMY-UHFFFAOYSA-N 256.330 3.093 0 50 CGAA COc1ccc(OC)c(NC(=O)c2ccccc2F)c1 258929 SWDJJOROGFXGIT-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1cc(OCC(=O)Nc2cccnc2)cc(C)c1Cl 266842 PFPPGUZDBVAOOH-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA CCCC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 456118 AHMSYWHEBSAKNY-UHFFFAOYSA-N 290.310 3.319 0 50 CGAA Cc1cc(C)cc(C(=O)NCc2ccc(F)cc2)c1 496671 VBCRPGMFZBLBQX-UHFFFAOYSA-N 257.308 3.373 0 50 CGAA Cc1ccc(C)c(OC[C@@H](O)CN[C@@H](C)c2ccccc2)c1 2686911 CUDWOFARGHVODJ-WMZOPIPTSA-N 299.414 3.394 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2 3874849 ICPHJSKVAZMKIV-QGZVFWFLSA-N 297.398 3.324 0 50 CGAA in-man COC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC 4750228 OWSZRTIRRVINIK-UHFFFAOYSA-N 291.328 3.380 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2F)cc1C 7638285 QWECEFAQVBRBGK-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA COc1cccc(CNc2ccc3cn[nH]c3c2)c1OC 8568232 MUWWPUYFMLCYRX-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA Clc1ccc(-n2cccn2)cc1-c1nc(C2CC2)n[nH]1 65395849 CBVRQKNONDODNU-UHFFFAOYSA-N 285.738 3.188 0 50 CGAA Cc1cccc(C)c1NC(=O)c1cc(C(F)(F)F)n(C)n1 21806793 QFKBMKACLJHYEA-UHFFFAOYSA-N 297.280 3.308 0 50 CGAA c1csc(Cn2ncc3[nH]c(-c4ccoc4)nc32)c1 20867274 LKWSFHSPHXKOBH-UHFFFAOYSA-N 270.317 3.129 0 50 CGAA CCc1ocnc1-c1nc(Cc2ccccc2F)no1 65375396 JBEFSBKGUABNTL-UHFFFAOYSA-N 273.267 3.017 0 50 CGAA Cc1ccsc1[C@@H](CNC1CCSCC1)N(C)C 65380838 FEFFLCFFKHHOAB-CYBMUJFWSA-N 284.494 3.144 0 50 CGAA CCOc1ccc2nc(S[C@@H]3CCOC3=O)sc2c1 1428909 NPXMKXVGYZIIQK-SNVBAGLBSA-N 295.385 3.103 0 50 CGAA Cc1cc(NC(=O)c2ccco2)n(Cc2ccc(F)cc2)n1 1429225 NAJYKRSYNOEDCI-UHFFFAOYSA-N 299.305 3.224 0 50 CGAA Cc1cc(C)c2nc(N3CCC[C@@H](C(=O)O)C3)sc2c1 32919591 JHHXXMVNRCNQFH-LLVKDONJSA-N 290.388 3.214 0 50 CGAA CCCc1nnc(S)n1-c1ccc(C)c(Cl)c1 6391344 NTOBGTVIBVYGST-UHFFFAOYSA-N 267.785 3.470 0 50 CGAA CC(C)[C@H]1N(C(=O)Nc2ccncn2)CC12CCCCC2 333864959 NUYSIPMRJMHMSH-CQSZACIVSA-N 288.395 3.299 0 50 CGAA COCCOC(=O)N1CCCC[C@H]1CCc1ccccc1 72162610 REWBDAAPPUEZGY-INIZCTEOSA-N 291.391 3.257 0 50 CGAA CN(CCSC(C)(C)C)Cc1cn2c(n1)CCCC2 253393287 YORGTLHKRUYNFR-UHFFFAOYSA-N 281.469 3.183 0 50 CGAA COc1ccc(N(C(=O)c2ncoc2C)C(C)C)cc1F 158139967 LHMRWXXGRATRFX-UHFFFAOYSA-N 292.310 3.186 0 50 CGAA CCSc1cccc(CNC(=O)N2CCC[C@H]2C)c1 494519945 AILRXPWOEWWYHX-GFCCVEGCSA-N 278.421 3.493 0 50 CGAA CNc1nc(Nc2ccc(C(=O)O)cc2)nc2ccccc12 41146578 WRLDYVIEQRIPJI-UHFFFAOYSA-N 294.314 3.113 0 50 CGAA COc1ccc([C@H](N)[C@@H]2C[C@@H]2c2ccccc2)cc1 162194464 DIYHWPCDTHBWBZ-ZACQAIPSSA-N 253.345 3.499 0 50 CGAA Oc1cc(F)c(-c2c(F)cc(O)cc2F)c(F)c1 142676752 RMFKONDLPMDUJM-UHFFFAOYSA-N 258.170 3.321 0 50 CGAA CC(C)c1nc(CN2CCC[C@](CO)(CC3CC3)C2)co1 91587483 HZPCTPUCGHJZHE-KRWDZBQOSA-N 292.423 3.173 0 50 CGAA O[C@@H]1C=Cc2ccc(cc2)CCc2ccc(cc2)C1 247960843 QQLXWUUMESLKNJ-GOSISDBHSA-N 250.341 3.402 0 50 CGAA COc1ccc(-c2ccc(C=O)c(F)c2)cc1C=O 725242677 UKLCBOJYARXTHR-UHFFFAOYSA-N 258.248 3.126 0 50 CGAA COC(C)(C)C[C@H](C)NCC1CCN(C2CCCC2)CC1 824250096 RTMJAJCLQPSYFS-HNNXBMFYSA-N 296.499 3.434 0 50 CGAA Cn1ccc2c(-c3ccc4[nH]c(CO)cc4c3)ccnc21 72152194 LHUNQUVCCQOYDW-UHFFFAOYSA-N 277.327 3.214 0 50 CGAA CC1(C)CCc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2O1 1875379286 PJZSPWYLHRRXNV-DNVCBOLYSA-N 287.403 3.263 0 50 CGAA COc1ccc(OC[C@H]2C[N@@]2C2CCC2)c2nc(C)ccc12 1875380536 RRQWQGZPZNOMFN-VLIAUNLRSA-N 298.386 3.167 0 50 CGAA CC(C)c1cccc(-c2ccnc3c2C(=O)NC3)c1 1875313498 OFXDBGNTMYLNAS-UHFFFAOYSA-N 252.317 3.115 0 50 CGAA CC[C@@H]1C=CCN1C1CCN(C(=O)c2cccs2)CC1 952979071 UMQCOQHJKCJLNW-CYBMUJFWSA-N 290.432 3.003 0 50 CGAA FC(F)(F)c1ccc(NCCc2noc(C3CC3)n2)nc1 952872304 NVQBKXXMNVPELU-UHFFFAOYSA-N 298.268 3.015 0 50 CGAA C=CC(=O)N[C@@H]1CC2(CCCC2)Oc2ccc(F)cc21 1776003767 GVULBJHJBWZRGO-CYBMUJFWSA-N 275.323 3.264 0 50 CGAA CC(C)c1cc(C(=O)N2CC[C@@H]2c2ccccc2F)n[nH]1 170018655 IGDKHMNWAJOIPB-OAHLLOKOSA-N 287.338 3.259 0 50 CGAA C[C@@H](NCc1cccc2c1OC(F)(F)O2)c1cscn1 569379777 QRPLRMLVVOHUBM-MRVPVSSYSA-N 298.314 3.315 0 50 CGAA Cc1nc(CC(C)C)c(C(=O)NC(C)(C)CF)s1 1119219223 CIPIWIJWFTZYQC-UHFFFAOYSA-N 272.389 3.128 0 50 CGAA COc1cc(Br)c(Br)cc1OC 399965 ZYCLQXMMFJREPJ-UHFFFAOYSA-N 295.958 3.229 0 50 CGAA in-vitro CC1(C)CN(C(=O)c2cnco2)c2ccc(Cl)cc21 634150081 IWFAZCRKEYRMAT-UHFFFAOYSA-N 276.723 3.266 0 50 CGAA Clc1ccccc1CSc1nnc([C@@H]2CCCN2)o1 5557466 OHZPWJQFNQRAMR-NSHDSACASA-N 295.795 3.440 0 50 CGAA CC(C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1 5285089 XLDCWFQHDQBMRE-MRXNPFEDSA-N 289.400 3.362 0 50 CGAA Cc1ccccc1C(=O)Nc1nnc(-c2ccncc2)s1 13331177 BCYGMCCPSZUUOF-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA CCCc1cc(=O)c2cc(C(F)(F)F)ccc2[nH]1 19721678 KNKABTRIBATKEM-UHFFFAOYSA-N 255.239 3.499 0 50 CGAA Cc1nc2cc(-c3ccc4nccn4n3)ccc2s1 1243937025 IOKJZZPMAILHTO-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA COc1cc(OC)c(NC(=O)c2ccco2)cc1Cl 363235 URCRNTCMMJOXMF-UHFFFAOYSA-N 281.695 3.203 0 50 CGAA OCc1ccc(CN2CCC(c3ccccc3)CC2)o1 179924694 ISACZBGXDFHOHZ-UHFFFAOYSA-N 271.360 3.152 0 50 CGAA CC1(C)C=C(/C=C/c2ccccc2F)N=C(S)N1 2492582 DEWLGLLOFSWPMN-BQYQJAHWSA-N 262.353 3.390 0 50 CGAA C[C@H]1CC(c2ccccc2)(c2ccccc2)C(=O)N1C 3627349 XAVFJHLZSOZVHD-AWEZNQCLSA-N 265.356 3.223 0 50 CGAA in-vitro Nc1cccc(Oc2ncc(C3[C@@H]4CCC[C@@H]34)cn2)c1 2325802244 SYSUVASPTWYESP-ZIAGYGMSSA-N 267.332 3.365 0 50 CGAA C[C@@H]1Oc2ccccc2O[C@]1(O)c1ccc2ccccc2n1 44221 ULCJRBJBKONOJK-SGTLLEGYSA-N 293.322 3.240 0 50 CGAA CCOC(=O)c1c(C)oc2ccc(OC(=O)C(C)C)cc12 96563 JAVNNELZEVJRBM-UHFFFAOYSA-N 290.315 3.479 0 50 CGAA COc1ccc(-c2nc(-c3ccccc3)no2)cc1 289950 ZLFJTVYJKNIKBW-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA COc1ccc(CNCc2ccc(C)cc2)cc1OC 355379 ODTQDKLLCBJJHE-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA biogenic CC1(C)C(c2ccccn2)=N[C@H](c2ccccc2)N1O 494086 DLBNWSGARHDURV-HNNXBMFYSA-N 267.332 3.053 0 50 CGAA O=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1 1052140 KYTRENCSRXJPEW-UHFFFAOYSA-N 266.222 3.353 0 50 CGAA COc1ccc(-n2nc(-c3ccc(C)cc3)cc2N)cc1 2532558 OWHDUUHVINFOMA-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA CCCOC(=O)Nc1cc(OC)c(Cl)cc1OC 2592617 GNUODDXYZFOHEU-UHFFFAOYSA-N 273.716 3.316 0 50 CGAA COc1ccccc1CC(=O)NCc1cccc(Cl)c1 3437627 MPRWVMPWQKSFOE-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA Cc1cc(NC(=O)Cc2cccc3ccccc23)no1 4475709 FFTIHTQGJWVSOY-UHFFFAOYSA-N 266.300 3.317 0 50 CGAA COc1ccc(CC(=O)Nc2cc(F)cc(F)c2)cc1 4740655 OJURPUOPOWTUCT-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA biogenic OCC[C@H](CN[C@@H]1C[C@H]2C=C[C@@H]1CC2)c1ccccc1 863983427 HTHGNKODLXWZRK-DZOHQFGASA-N 271.404 3.097 0 50 CGAA Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(C)on2)c1 6741397 WXVUNKPVCGBUPG-GFCCVEGCSA-N 258.321 3.091 0 50 CGAA COC(=O)c1cc2cccc(Br)c2s1 8729979 JEHZRZXWHVICJQ-UHFFFAOYSA-N 271.135 3.450 0 50 CGAA C[C@H](NC(=O)[C@@H]1CCC[C@H]1CN)c1cccc2ccccc12 315719866 CZXLOPDGLJTQBD-DHSIGJKJSA-N 296.414 3.392 0 50 CGAA Cc1ccccc1-c1noc(CN(C)Cc2ccccn2)n1 20859069 QBXDUNURHCQDTF-UHFFFAOYSA-N 294.358 3.072 0 50 CGAA CC(=O)c1cc(CN(C)CCc2ccccn2)cs1 215167621 QGLXTPFCZFTOFN-UHFFFAOYSA-N 274.389 3.020 0 50 CGAA COC(=O)c1ccc(COc2ccc(F)c(Cl)c2)o1 373453 HKAQELRGMNQOSY-UHFFFAOYSA-N 284.670 3.438 0 50 CGAA O[C@@H]1CCCC[C@H]1[C@@H]1CCCN1Cc1ncc(C2CC2)o1 337280696 IUPBDXZENINISK-SOUVJXGZSA-N 290.407 3.068 0 50 CGAA O=C(Nc1ccc(Nc2ncccn2)cc1)c1ccco1 444417867 RNBAVCMILQEUNL-UHFFFAOYSA-N 280.287 3.066 0 50 CGAA c1ccc([C@H]2CCCCN2Cc2nccs2)nc1 215232816 LXDNVHKPFZTWTE-CYBMUJFWSA-N 259.378 3.265 0 50 CGAA Cc1cc(Br)c(C=O)cc1Br 148240401 ZRLRTUFATSTXBQ-UHFFFAOYSA-N 277.943 3.333 0 50 CGAA COCCN(Cc1cnn(-c2ccccc2C)c1)CC1CC1 218791271 FVEHULYZJDQNLD-UHFFFAOYSA-N 299.418 3.039 0 50 CGAA COc1ccc(C(=O)N2CCCc3occc3C2)c(C)c1 289652086 JYAHGWOGORHGSJ-UHFFFAOYSA-N 285.343 3.185 0 50 CGAA NC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 137372165 XLECWCJDCPTAKX-UHFFFAOYSA-N 284.746 3.442 0 50 CGAA C=Cc1ccc(NC(=O)N2CCC[C@@H]2COCC)cc1 97713447 NEWYBXHUIPBVKN-OAHLLOKOSA-N 274.364 3.362 0 50 CGAA C[C@@H](Oc1ccc(-c2ccc3ncccc3c2)cc1)C(N)=O 96132601 LMUPRTSZWKSJPD-GFCCVEGCSA-N 292.338 3.154 0 50 CGAA Cc1ccc(CN2CCC[C@@]3(CCOC3)C2)s1 95387219 BIGVRJKCOOTHMJ-CQSZACIVSA-N 251.395 3.059 0 50 CGAA CC[C@@H](NC(=O)c1ccc(-c2ccco2)cc1)[C@H]1C[C@H](O)C1 244708205 KPLBGIXEZUTCJM-BZUAXINKSA-N 299.370 3.226 0 50 CGAA CCn1ccc2c(CN(C)CC3(CO)CCC3)cccc21 828685857 HCWGRTJMLOBLFP-UHFFFAOYSA-N 286.419 3.256 0 50 CGAA Cc1cc(NC(=O)[C@@H]2CCc3ccccc32)cnc1C 893816792 ZWVIWHGVTBMXSW-MRXNPFEDSA-N 266.344 3.367 0 50 CGAA CN(Cc1cncs1)Cc1cccc2cnccc12 1140144698 KHPJMXXXCIKGLC-UHFFFAOYSA-N 269.373 3.323 0 50 CGAA C[C@H](CSC(C)(C)C)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 248163745 SOMIQBUNLJYMMR-LPWJVIDDSA-N 271.470 3.310 0 50 CGAA c1ccc2c(c1)C[C@H](c1nnc3n1CCCCCC3)O2 630951462 KQDFCBHTDBJINM-CQSZACIVSA-N 269.348 3.071 0 50 CGAA Cc1ccoc1CN(C)C(=O)c1cc(CC(C)C)c[nH]1 412370581 XGKOISVDOGXVPU-UHFFFAOYSA-N 274.364 3.387 0 50 CGAA CC[C@H](CNc1ncnc2oncc12)Oc1cccc(C)c1 225504813 RWNPNLJWZIBVIU-GFCCVEGCSA-N 298.346 3.196 0 50 CGAA O=C(Nc1cnc(C2CC2)nc1)Nc1ccsc1 191397504 JDEPSEKALPHMSL-UHFFFAOYSA-N 260.322 3.060 0 50 CGAA C[C@H](NCc1ccccc1-n1cccn1)c1cccc(O)c1 194374246 OAQIASJBCWYBFK-AWEZNQCLSA-N 293.370 3.429 0 50 CGAA CC[C@H](C)[C@H](C)C(=O)N1CCC(F)(C2CC2)CC1 929083338 FCUHZBOBTKUUQR-RYUDHWBXSA-N 255.377 3.409 0 50 CGAA CCOC(=O)c1csc(Nc2ccc(OC)cc2)n1 4245005 IPUZBCRNFHBQLY-UHFFFAOYSA-N 278.333 3.072 0 50 CGAA in-vitro CC[C@]12C[C@@H]1CN(CCOc1ccc(C)cc1OC)C2 1772817645 SSSPEXVWLCHZPG-RHSMWYFYSA-N 275.392 3.114 0 50 CGAA COc1cccc(C(=O)O)c1OCc1ccccc1C 11897187 AOHFBOMPMUJIAW-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA Cc1c(O)c(C)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O 14780116 VDYGMHWAKRDYQR-UHFFFAOYSA-N 298.294 3.194 0 50 CGAA biogenic O=C(c1cc[nH]c1C1CC1)N1CC[C@@H](Oc2ccccc2)C1 367361745 GHJJMWGFVCIUDB-OAHLLOKOSA-N 296.370 3.186 0 50 CGAA Cc1cccc(-c2cc3ccc(O)cc3c(=O)o2)c1 1857795319 XKAAASZSYULZGN-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA C[C@@H](c1ccccc1)n1c(S)nnc1-c1ccncc1 2485055 PHFZUAFDRUJDIE-NSHDSACASA-N 282.372 3.238 0 50 CGAA CC1=CCC[C@H](C)[C@@H]1CNc1ccc(C(N)=O)cc1 191037755 HSVQWALMFMYQQK-SWLSCSKDSA-N 258.365 3.190 0 50 CGAA c1csc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1 1421826 XHTHDCFEWNAXDH-UHFFFAOYSA-N 272.285 3.194 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCCCc2ccccc21 4788878 SHPABSKDSGXAQL-HUUCEWRRSA-N 299.370 3.023 0 50 CGAA CCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 174680 YKNRTTIADBCIMJ-UHFFFAOYSA-N 299.326 3.109 0 50 CGAA COc1ccc(-c2noc(COc3ccccc3)n2)cc1 443318 MZDRMIQMENZZNE-UHFFFAOYSA-N 282.299 3.324 0 50 CGAA O=C(NCc1cccs1)c1cc(-c2ccccc2)on1 614620 AHXXLTLLMAKPPS-UHFFFAOYSA-N 284.340 3.333 0 50 CGAA CN(C)CCCN1C(=O)c2ccccc2Nc2ccccc21 2037995 TXFLRWLXYPVPIQ-UHFFFAOYSA-N 295.386 3.342 0 50 CGAA OCc1cn(-c2ccccc2F)nc1-c1ccccc1 2544739 MDBVPCNKHZTKRL-UHFFFAOYSA-N 268.291 3.171 0 50 CGAA Cc1occc1C(=O)NCCCCc1ccccc1 2744971 QGFHEPNKRAXCFN-UHFFFAOYSA-N 257.333 3.341 0 50 CGAA Cc1cccc(NC(=O)COc2ccc(C(=O)O)cc2)c1C 2877782 OSHJZZYFZXVWEQ-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccccc1F 4163638 XBKLLODBBSVJPL-UHFFFAOYSA-N 296.301 3.437 0 50 CGAA Cc1ccc(C)c(NC(=O)CSc2c(C)n[nH]c2C)c1 4942577 VZEPTEPTMZJPNK-UHFFFAOYSA-N 289.404 3.374 0 50 CGAA CCC(=O)Nc1cccc(OC(=O)c2ccc(F)cc2)c1 8723105 KVPXDAOXEWTTSA-UHFFFAOYSA-N 287.290 3.393 0 50 CGAA Cc1nc(C(=O)Nc2cccc(C(F)(F)F)c2)co1 22538183 YOSDSPSLRCHSMG-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA FC(F)(F)c1ncc2ccc(Br)cn12 114881651 UTLXLZJNPABBDG-UHFFFAOYSA-N 265.032 3.116 0 50 CGAA Oc1cccc(-c2ccc(NC3CCCC3)nn2)c1 65505624 JCHRFQYWJXOKHY-UHFFFAOYSA-N 255.321 3.204 0 50 CGAA CCCc1cnc(-c2ccc(OC)c(OC)c2OC)nc1 65396841 XTKXDFQZZBZYBC-UHFFFAOYSA-N 288.347 3.122 0 50 CGAA Cc1cc(C(=O)Nc2ccc(F)c(F)c2)c(C)o1 2761865 QTELIBWOCPZRKT-UHFFFAOYSA-N 251.232 3.427 0 50 CGAA CCc1cc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)[nH]n1 122187541 DTJLBGWKYISYDQ-HNNXBMFYSA-N 297.402 3.238 0 50 CGAA C[C@@H]1CN(c2ccc(F)cn2)C[C@H](c2ccsc2)O1 252499950 SJVIKIADCLFBFS-ZWNOBZJWSA-N 278.352 3.249 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1(C)C 230134866 XMXYXSMMXLWQOB-KLHDSHLOSA-N 291.435 3.395 0 50 CGAA CCS[C@@H]1CCC[C@H](NC(=O)CC[C@H]2CCCO2)C1 252674583 SIMWBHKLEOSDML-BFHYXJOUSA-N 285.453 3.126 0 50 CGAA Clc1ccc(CN2CCC[C@H](c3ccncn3)C2)o1 215975899 YZWSJCZHGPXBDY-NSHDSACASA-N 277.755 3.103 0 50 CGAA O=C([C@H]1CCCc2nc[nH]c21)N1CCC[C@H]1C1CCCC1 335463949 PLBRBAJLCOEXRS-ZFWWWQNUSA-N 287.407 3.011 0 50 CGAA C1=CC2(CCN(CCc3cn[nH]c3)CC2)c2ccccc21 219888319 GHWWPYURSILCIX-UHFFFAOYSA-N 279.387 3.013 0 50 CGAA CC[C@H]1CN(Cc2ccc3ccn(C)c3c2)CCN1C(C)C 72145787 PDSJCAPLQMFOCS-SFHVURJKSA-N 299.462 3.483 0 50 CGAA Cc1cccc(C[C@@H](C)n2cnc3cc(F)ccc3c2=O)n1 32598362 PINQSZIHIZHZEN-GFCCVEGCSA-N 297.333 3.043 0 50 CGAA Cc1ccc2c(=O)n([C@H]3CCOC(C)(C)C3)cnc2c1C 32558382 VGQUHSDVKULINY-ZDUSSCGKSA-N 286.375 3.143 0 50 CGAA CCc1nccc(CN(C)Cc2csc(C(C)C)n2)n1 215725815 CHNRPDIXMPTPOS-UHFFFAOYSA-N 290.436 3.251 0 50 CGAA O[C@@H]1c2ccccc2[C@@H]2CN(Cc3ccccc3)CC[C@H]12 239025348 BLZVNGKZYVMGGU-GBESFXJTSA-N 279.383 3.339 0 50 CGAA CO[C@H](C)c1cccc(-c2ccc3nc(CO)[nH]c3c2)c1 96137561 DJIZLTUEVIBNCN-LLVKDONJSA-N 282.343 3.430 0 50 CGAA COc1ccc(-c2cccc3cnccc23)cc1C(N)=O 96132451 MBPOCUKZCWEFGM-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA CN(CCCOc1ccc(F)cc1)CC[C@H]1CCCCO1 347390927 ISCCSGQHVJCHKP-MRXNPFEDSA-N 295.398 3.486 0 50 CGAA CC[C@@H]1CCCN(C(=O)c2cc(C(C)C)on2)CC1 179676380 WOKACHWGWFGMPQ-GFCCVEGCSA-N 264.369 3.450 0 50 CGAA COCCc1nc(-c2c[nH]c3ccccc23)nn1C(C)(C)C 584888460 SAFBXIKSKKEJRM-UHFFFAOYSA-N 298.390 3.370 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCNC1CCOCC1 584890928 AUWUJBIMCXEKCL-UHFFFAOYSA-N 292.810 3.441 0 50 CGAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1ccnc(F)c1 169617363 GZVYVJHMNKJECP-XBFCOCLRSA-N 278.371 3.411 0 50 CGAA CCc1cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n(C)n1 635337226 PJFRKLOCMZLNGB-DYVFJYSZSA-N 289.423 3.023 0 50 CGAA Cc1ccc(CCNC[C@@H](C)c2ccccc2)cn1 194449335 YELMBBMLJYGDSN-CQSZACIVSA-N 254.377 3.326 0 50 CGAA CC[C@H](Cc1cccc(-c2cccnc2)c1)C(=O)O 657203768 XGHZUOGAPMOVDN-CYBMUJFWSA-N 255.317 3.402 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2cccs2)c1 146061 ZFIDIYIMLCNQDQ-UHFFFAOYSA-N 275.329 3.177 0 50 CGAA S=C(NC1CCCCC1)N1CCc2ccccc2C1 228049 WRQGZJRDFGPJKX-UHFFFAOYSA-N 274.433 3.252 0 50 CGAA Cc1nc(O)cc(-c2ccc3sc(C)nc3c2)n1 1857725932 ALTHWXRDZQYROX-UHFFFAOYSA-N 257.318 3.076 0 50 CGAA COc1ccc(CNc2nc(C)ncc2Cl)cc1OC 1704302862 CKFGYTLJZSMZOP-UHFFFAOYSA-N 293.754 3.068 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccccc2F)cc1 2968041 BSFGAKHHRVIONB-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA Cc1ccc2[nH]c(CN3CCC[C@H]3C3(O)CC3)c(C)c2c1 1772809452 BDYIMOJDSNRIMR-KRWDZBQOSA-N 284.403 3.274 0 50 CGAA CC[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)O 5049651 QLHGWBCIRHOLDP-SSDOTTSWSA-N 255.701 3.023 0 50 CGAA Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1 13323252 KEFXBPLHMAAJIL-UHFFFAOYSA-N 260.381 3.198 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)o1)[C@@H]1CCC[C@H](O)C1 439427252 XVDHDYKCOZDCQU-CABCVRRESA-N 299.370 3.114 0 50 CGAA Cc1ccc(C2CC2)c(C(=O)N[C@@H]2CCCc3c[nH]nc32)c1 570446914 KZNQKAPPCYNTRI-MRXNPFEDSA-N 295.386 3.403 0 50 CGAA COc1cc(CN2CCCC[C@@H]2C(=O)O)cc2ccccc12 263403464 IXORGLSELPKBCG-MRXNPFEDSA-N 299.370 3.288 0 50 CGAA CC(C)Oc1cccc(C(=O)N2CCCCCC2)c1 6702789 YPJPDQAFZIYHMU-UHFFFAOYSA-N 261.365 3.490 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)c1cccc(F)c1F 172967 UKFWBKHZXUTLBO-UWVGGRQHSA-N 253.292 3.368 0 50 CGAA CCc1noc(C)c1CNC(=O)c1cc2c(C)cccn2c1 820580371 XWWKMDMKZGYYMO-UHFFFAOYSA-N 297.358 3.037 0 50 CGAA C[C@@H]1CN(Cc2cc(-c3ccccc3)on2)Cc2c[nH]nc21 931454357 CTFHKZVNOOWLNK-GFCCVEGCSA-N 294.358 3.184 0 50 CGAA Cc1cc([C@H](C)O)ccc1-c1cnc(N2CCCC2)nc1 1875303918 SCJAXPRTLBERTR-ZDUSSCGKSA-N 283.375 3.106 0 50 CGAA CC[C@H](CCO)CN[C@@H](C)c1ccc(Cl)nc1Cl 1775997592 IVSJYMRZODHJNT-VHSXEESVSA-N 291.222 3.448 0 50 CGAA O=C1c2ccccc2[C@@H]2CN(Cc3ccccc3)CC[C@H]12 35103050 SSZYQCXXLLYBFN-ROUUACIJSA-N 277.367 3.489 0 50 CGAA Cc1ccc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100029217 SHJLBPUTXATXRW-OAHLLOKOSA-N 297.379 3.419 0 50 CGAA Cc1nc(C)c(CNC[C@@H]2COc3ccccc32)s1 311616882 GVYWUEPZFRZXQA-GFCCVEGCSA-N 274.389 3.026 0 50 CGAA Fc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1 4511793 YJLDLOLDXSPKSN-UHFFFAOYSA-N 286.291 3.252 0 50 CGAA CCCc1nc(C)cc(-c2cc3c(cc2OC)OCO3)n1 2100483328 KZVVHPDVKZNOPN-UHFFFAOYSA-N 286.331 3.142 0 50 CGAA Cc1nc([C@@H]2CCCN([C@@H]3CCC4(CCCC4)C3)C2)n[nH]1 2325774950 KGNTUXSMIQXMMI-HUUCEWRRSA-N 288.439 3.405 0 50 CGAA O=C(NC[C@H]1CCC2(CC2)C1)c1csc2nnsc12 2325804844 XDKVLOGCHXKADY-QMMMGPOBSA-N 293.417 3.063 0 50 CGAA O=C1CCc2ccc(Nc3nc4ccccc4o3)cc2CN1 2325848948 XFVGFVJOGHLNPW-UHFFFAOYSA-N 293.326 3.134 0 50 CGAA CC(C)(C)[C@@H]1CC[C@H](NC[C@@H]2[C@@H]3CCOC[C@@H]32)C1 2325875279 LYEZVMUXTGIQCX-FQKPHLNHSA-N 251.414 3.073 0 50 CGAA O=C(c1ccccc1F)N1CCCc2ccccc21 255648 ISSLGPYALULXJH-UHFFFAOYSA-N 255.292 3.419 0 50 CGAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1N 274710 TVWHMLAOOWSFKN-UHFFFAOYSA-N 276.723 3.183 0 50 CGAA CCN(CC)CCNC(=O)Nc1c(C)cccc1Cl 2159884 PPLBBMRSTIIKLJ-UHFFFAOYSA-N 283.803 3.112 0 50 CGAA Cc1cccc(C)c1O[C@H](C)C(=O)Nc1nccs1 4993450 NWXIZSSQMZKAHE-LLVKDONJSA-N 276.361 3.166 0 50 CGAA CCOc1ccc(Br)cc1C(=O)N1CCCC1 6703038 UPHNVPATKUHSKX-UHFFFAOYSA-N 298.180 3.084 0 50 CGAA COc1ccc(C)cc1NC(=O)Nc1cccnc1 6715101 QNUFURGKUJPOCV-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA Nc1c(C(=O)N2CCc3ccccc32)sc2ncccc12 10010778 XGTKKBUHPDPTCA-UHFFFAOYSA-N 295.367 3.081 0 50 CGAA Cc1ccc(-c2c(C)n(O)c3c([n+]2=O)CCCCC3)cc1 103655064 SYYHNIKJAMACSC-UHFFFAOYSA-N 285.367 3.193 0 50 CGAA CC1(c2ccccc2)CC(NCc2noc(C3CC3)n2)C1 459538220 YUFGCXRDQCVGDP-UHFFFAOYSA-N 283.375 3.157 0 50 CGAA Cc1ccc(-c2cc(CO)ccn2)c2cccnc12 65394002 LJTGADNIOQGJBY-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA Cc1nc(N(C)CCN(C)C2CCCC2)nc2ccccc12 67673869 ZBKCHIRKBFIGDT-UHFFFAOYSA-N 298.434 3.249 0 50 CGAA CCc1cnc(C)nc1N[C@@H](C)c1ccc(O)c(F)c1 65493223 GAWKTVQIVGJOTM-VIFPVBQESA-N 275.327 3.365 0 50 CGAA c1cnc2ccc(-c3nc(-c4cncs4)no3)cc2c1 350912995 ZBXRYSRWQRLBKS-UHFFFAOYSA-N 280.312 3.408 0 50 CGAA Cc1nc(Cl)nc2ccc(Br)cc12 39953701 RBCVTTGAFBHALI-UHFFFAOYSA-N 257.518 3.354 0 50 CGAA O=C1c2ccccc2[C@@H]2SC[C@H](O)c3ccccc3CN12 4109887 AFHOTOVPJJKGHY-RDJZCZTQSA-N 297.379 3.121 0 50 CGAA C[C@@H]1CC(=O)N(c2ccccc2)N(c2ccccc2)C1=O 71771989 QVCQWARINJXXIC-CYBMUJFWSA-N 280.327 3.008 0 50 CGAA NC(=O)c1ccccc1-c1ccc(-c2ccc(F)cc2)nn1 215297787 QVNNKZVYRCRWNO-UHFFFAOYSA-N 293.301 3.049 0 50 CGAA O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(Cl)ccn1 125771067 OOEWTSIURGWRGO-UHFFFAOYSA-N 290.754 3.368 0 50 CGAA Cc1ccccc1-c1ncc(CN2CCSCC2)cn1 215203804 ZXUXHMFYMLEPDN-UHFFFAOYSA-N 285.416 3.001 0 50 CGAA O=C(N[C@H]1CCCC12CCOCC2)[C@@H]1CC12CCCCC2 334459303 SFQQDCPUIASTGN-GJZGRUSLSA-N 291.435 3.422 0 50 CGAA COc1cccc(C)c1NC(=O)c1cnn2c1C[C@@H](C)CC2 335449794 PXEXLBGWEKDJBN-NSHDSACASA-N 299.374 3.035 0 50 CGAA CCc1ccc(C(=O)N(C)Cc2ccc(C)s2)[nH]1 222966658 YUDQSJZQIMWNBI-UHFFFAOYSA-N 262.378 3.219 0 50 CGAA CC(=O)c1c(-c2ccc([C@@H](C)N3CCCC3)cc2)cnn1C 426412835 XQKQJMAXAVCQGC-CYBMUJFWSA-N 297.402 3.447 0 50 CGAA O=C(O)c1cc2c(s1)-c1cc(F)ccc1OC2 49453277 SDZKEGWEXJYSLT-UHFFFAOYSA-N 250.250 3.145 0 50 CGAA CCCCn1ccnc1[C@@H]1CCCN(c2ccccn2)C1 95509714 ILQUUGSFAIVOEW-OAHLLOKOSA-N 284.407 3.462 0 50 CGAA COC(=O)Nc1ccc(-c2ccccc2C(=O)OC)cc1 97757214 SHMSYAXBNDNNJZ-UHFFFAOYSA-N 285.299 3.319 0 50 CGAA CCC(CC)NS(=O)(=O)c1cc(C)c(C)cc1C 252481084 CHQCDUXDMGUJIQ-UHFFFAOYSA-N 269.410 3.079 0 50 CGAA COC(=O)Cc1cc(OC(F)F)cc(Cl)c1Cl 263625380 ZIMVSXHFGYIWNI-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA Nc1c(Br)cc(C(F)(F)F)nc1Cl 117363969 IJILBCSPZTZLAE-UHFFFAOYSA-N 275.455 3.099 0 50 CGAA CC[C@H](Cc1ccco1)NCc1cncn1CC(C)C 822620687 YCWWIYMIXQBJHR-CQSZACIVSA-N 275.396 3.243 0 50 CGAA c1ccc(C2(NC3CSCCSC3)CC2)cc1 584898048 XFDVIBFIHIAOLC-UHFFFAOYSA-N 265.447 3.114 0 50 CGAA C=C/C=C/CC(=O)NC[C@H](c1cccs1)N1CCCC1 1440676573 OLFSTFXZCQTFBL-RDFMZFSFSA-N 290.432 3.134 0 50 CGAA COC(=O)c1cc(-c2ccc(C(=O)O)cc2)ccc1Cl 65339872 QAXFNLFHPDFVJL-UHFFFAOYSA-N 290.702 3.492 0 50 CGAA in-vitro Cc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)c(C)c1 170090777 XVFCGHKVTAQXSC-QGZVFWFLSA-N 283.371 3.089 0 50 CGAA CCCCc1nnc(NC(=O)C2=C(CC)OCCC2)s1 189883549 OYBQZPAMWBKGLB-UHFFFAOYSA-N 295.408 3.294 0 50 CGAA COC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1 196300462 CBOILEULVFQPKE-ROUUACIJSA-N 295.382 3.075 0 50 CGAA in-vitro Cc1nnc(CCn2ccnc2-c2cccs2)s1 1875251314 XICUTHCTAYCBCN-UHFFFAOYSA-N 276.390 3.014 0 50 CGAA C[C@@]12C[C@@H]1CN(c1nc(-c3ccccc3)nc3c1CCC3)C2 1772811980 DFWQIJJMLFIMNL-KUHUBIRLSA-N 291.398 3.479 0 50 CGAA Cc1ccc(C)c(-n2c(S)nnc2-c2cccnc2)c1 5926282 OJUAOGNHNWERSD-UHFFFAOYSA-N 282.372 3.235 0 50 CGAA CCCCCC(=O)Nc1cccc(C(=O)NC(C)C)c1 12404323 SJXNHBGODWBXML-UHFFFAOYSA-N 276.380 3.344 0 50 CGAA CC1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)CC1 14399794 BYXVHWPSKMNSDY-LBPRGKRZSA-N 281.783 3.366 0 50 CGAA CCOc1c(C[C@H]2C(=O)Nc3ccccc32)cccc1OC 15017168 PDXOVKVWSZYTIG-CQSZACIVSA-N 297.354 3.372 0 50 CGAA NC(=O)c1sc2cc(Br)ccc2c1Cl 16603063 VCFXAMVWIUJAOS-UHFFFAOYSA-N 290.569 3.416 0 50 CGAA CCCN1CCC(NC(=O)c2csc(C(C)C)c2)CC1 16604741 KWWSMFALRYHUKZ-UHFFFAOYSA-N 294.464 3.476 0 50 CGAA O=C(O)CCc1nc2ccccc2n1-c1ccccc1 169615805 DTOHJQTXBPSUKB-UHFFFAOYSA-N 266.300 3.043 0 50 CGAA CN(C)C(=O)c1cncc(-c2cnc3cccc(F)c3c2)c1 1875249707 RMEJXRXFGIMVQL-UHFFFAOYSA-N 295.317 3.138 0 50 CGAA Oc1cc(CN[C@@H](c2ccccc2)c2ccccn2)ccn1 392674477 JWEHAUIHBCCJAF-SFHVURJKSA-N 291.354 3.061 0 50 CGAA CC1(C)CCCC[C@H]1NCc1cn(C(C)(C)C)nn1 232511143 INUIHBNGCMNPNK-CYBMUJFWSA-N 264.417 3.092 0 50 CGAA C=CC(=O)N[C@H](C)c1oc2ccc(OC)cc2c1C 848979157 NAHLVKRUSBIRKQ-SNVBAGLBSA-N 259.305 3.113 0 50 CGAA Fc1cccc2nc(C(F)(F)Br)[nH]c12 1775956209 BSFYIPZCKQHDNC-UHFFFAOYSA-N 265.032 3.146 0 50 CGAA CC[C@H](C)c1ccc(OCCCN2CCOCC2)cc1 20118352 RLOQGRITVGJCOP-HNNXBMFYSA-N 277.408 3.301 0 50 CGAA COc1ccccc1[C@@H]1CCN(Cc2ccncc2)C1 156165250 SUADLAKCMLFWMR-OAHLLOKOSA-N 268.360 3.080 0 50 CGAA COc1ccccc1OCCN(C)CCC(C)C 52246407 ASKPWSWYQJMFMP-UHFFFAOYSA-N 251.370 3.052 0 50 CGAA O=C(c1ccncc1)c1ccc(NC(=O)c2ccco2)cc1 4520601 NBPIJCPTPHRBII-UHFFFAOYSA-N 292.294 3.158 0 50 CGAA Oc1nc2cccc(-c3cccc4cccnc34)c2[nH]1 2325867022 HZSLALIZPZBNJK-UHFFFAOYSA-N 261.284 3.484 0 50 CGAA CCc1ccccc1NC(=O)c1ccc2c(c1)OCO2 35378 WXNVREVUSYRPNB-UHFFFAOYSA-N 269.300 3.230 0 50 CGAA CC(=O)Nc1nc2ccc(Br)cc2s1 187856 YVCKQTVKWZSELH-UHFFFAOYSA-N 271.139 3.017 0 50 CGAA O=C(Nc1ccc2snnc2c1)N1CCCCCC1 270103 ROSABVXDSZLHFM-UHFFFAOYSA-N 276.365 3.099 0 50 CGAA CC1=C(CCN2CCC[C@@H](O)C2)C(C)(C)CCC1 757238 LZMIRIAFOMPJGM-CQSZACIVSA-N 251.414 3.360 0 50 CGAA Nc1nc(-c2sccc2Br)cs1 1403080 KDFFKELZLXZNAN-UHFFFAOYSA-N 261.169 3.216 0 50 CGAA Nc1cc(-c2ccc(F)cc2)nn1-c1ccc(F)cc1 2532566 NPUXAMBGXDZITB-UHFFFAOYSA-N 271.270 3.400 0 50 CGAA CC(C)c1cc(Br)ccc1NCC(=O)O 2544829 CLLLMXROYIJRFO-UHFFFAOYSA-N 272.142 3.069 0 50 CGAA CC(=O)c1ccccc1NC(=O)c1ccccc1C 2546459 ANNOXASWPCWFSI-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA COc1ccc(C(=O)NCCSc2ccccc2)cc1 2902355 ORQJIVSPWGJCOJ-UHFFFAOYSA-N 287.384 3.217 0 50 CGAA CCCCc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 6730737 XVFRUFOWXLFIJO-BBRMVZONSA-N 275.392 3.327 0 50 CGAA CC[C@@H](C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 8908222 QZAMMCOAGVAHOR-CYBMUJFWSA-N 299.326 3.223 0 50 CGAA CC(=O)c1cnc(NC(=O)CC2=CCCCC2)s1 135450743 CTIFHKLWWYQABR-UHFFFAOYSA-N 264.350 3.175 0 50 CGAA CCn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1 1429170 OJNPPFNKNMFAMP-UHFFFAOYSA-N 283.253 3.174 0 50 CGAA CC(C)N(C(=O)c1ccc(C(F)(F)F)nc1)C(C)C 110291970 OCDWMMFEMXZFDQ-UHFFFAOYSA-N 274.286 3.359 0 50 CGAA Cc1cccc(OCCN(C)Cc2cc(C3CC3)[nH]n2)c1C 65406995 PBUOQLHCYKJVCI-UHFFFAOYSA-N 299.418 3.415 0 50 CGAA CC1(C)C(C(=O)Nc2cccc(-n3ccnc3)c2)C1(C)C 344456600 ANRFVIDFTZKYKW-UHFFFAOYSA-N 283.375 3.493 0 50 CGAA C[C@@]1(C(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl 2773609 RFIFQDLNHPYNFN-LBPRGKRZSA-N 290.165 3.068 0 50 CGAA COc1ccc2c(O)c(-c3ccccc3)c(=O)oc2c1 6484938 UIJJGCUHRDYWKR-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic C[C@@H]1OCC[C@H]1Sc1ncnc2c(F)cccc12 170610860 GVSRXBZSYYOQFE-GZMMTYOYSA-N 264.325 3.038 0 50 CGAA CCCN(C[C@@H]1CCCCO1)C(=O)Nc1cc(C)ccn1 121578059 VZNGJICERUPCAT-AWEZNQCLSA-N 291.395 3.203 0 50 CGAA CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCNCC1 237110049 DKTOCKRDVNRYOW-UHFFFAOYSA-N 294.398 3.178 0 50 CGAA C[C@H]1CN(CC(=O)c2ccccc2O)Cc2ccccc21 36372532 JPFQDFAAXYPWPI-ZDUSSCGKSA-N 281.355 3.194 0 50 CGAA CCCCNC(=O)c1cccc(Oc2ccc(C)nn2)c1 72441567 CIYQJXNUEKYROF-UHFFFAOYSA-N 285.347 3.107 0 50 CGAA Nc1ncnc(NCCC2=CCCCC2)c1Cl 236390844 KOXNSFJALNXCRB-UHFFFAOYSA-N 252.749 3.015 0 50 CGAA CCCc1nc(-c2nc(O)c3c(C)csc3n2)co1 281096517 VOXJOQKEIIJBTQ-UHFFFAOYSA-N 275.333 3.313 0 50 CGAA Cc1ccc(CCNC(=O)c2cc(C(C)C)nn2C)c(C)c1 81931250 LETMBKGUNKKMRV-UHFFFAOYSA-N 299.418 3.133 0 50 CGAA O=C(c1cc(Cl)c[nH]1)N1CC[C@H]1c1ccc(F)cc1 426521587 YIXONVQHAOFGHR-ZDUSSCGKSA-N 278.714 3.394 0 50 CGAA CCNc1ccnc(-c2ccc([C@@H](C)N(C)C)cc2)n1 97785642 CSXWJNNISDJDKQ-GFCCVEGCSA-N 270.380 3.198 0 50 CGAA C[S@](=O)c1ccc(Br)cc1C(F)(F)F 97756657 OVUFDSAGFWUZHN-CQSZACIVSA-N 287.100 3.205 0 50 CGAA CN(C)Cc1ccccc1-c1cc(N2CCCCC2)ncn1 97568771 ZXRWWYCYBKDQDT-UHFFFAOYSA-N 296.418 3.196 0 50 CGAA CC1=CCN(C(=O)Nc2c(C)nn(C(C)C)c2C)CC1 97654063 UFAFNQGPYZDBAG-UHFFFAOYSA-N 276.384 3.265 0 50 CGAA Cc1noc(C)c1CC(=O)N1CC(C)(C)[C@H]1c1ccccc1 619055983 YDVMOQGBNFWHCR-QGZVFWFLSA-N 298.386 3.444 0 50 CGAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCNC2)n1 299795770 MIBXJRDPXAAJLW-ZDUSSCGKSA-N 271.339 3.058 0 50 CGAA CCOc1ncccc1C(=O)N[C@H](C)C1=CCCCC1 823405647 WRNYZMNLWQXIPO-GFCCVEGCSA-N 274.364 3.099 0 50 CGAA Cc1ncsc1C(=O)Nc1ccc2c(c1)C[C@@H](C)O2 822512781 GVSITWQDLBFOHM-MRVPVSSYSA-N 274.345 3.027 0 50 CGAA CCCOC[C@H]1CCN(Cc2c(F)ccc(F)c2F)C1 670435792 XTRNNSRHQAKZQO-NSHDSACASA-N 287.325 3.352 0 50 CGAA COCCCCSc1cncc(Br)c1 757208100 CXPLSRGJSPEDSW-UHFFFAOYSA-N 276.199 3.363 0 50 CGAA Cc1ccccc1N1CC[C@H](CNCc2nccs2)C1 952969278 IUYOWWLZYYQQNF-CQSZACIVSA-N 287.432 3.068 0 50 CGAA CCc1nc(NCc2ccncc2)c2ccsc2n1 301831125 QIJJVQPILKPHBN-UHFFFAOYSA-N 270.361 3.261 0 50 CGAA CC(C)c1noc(-c2cccc(Nc3ncccn3)c2)n1 680653553 QUSHOBWWHKGZMO-UHFFFAOYSA-N 281.319 3.394 0 50 CGAA COc1ccc(NC(=O)N2CCCCCC2)c(OC)c1 610161 NBSUAZNLCHNGPQ-UHFFFAOYSA-N 278.352 3.112 0 50 CGAA Cc1cnc(CN2CCC[C@H](c3ccccc3C)C2)cn1 1506395922 BMJORTGZLLSTMV-INIZCTEOSA-N 281.403 3.473 0 50 CGAA CN(CCCC(=O)O)C[C@]1(c2ccccc2)CC1(C)C 1529172093 ICOLMLNISLJZOS-KRWDZBQOSA-N 275.392 3.151 0 50 CGAA CCO[C@@H](C)c1nc(CN2CCS[C@@H](C)C2)cs1 222069300 KXVHDGUWFLKVMN-QWRGUYRKSA-N 286.466 3.178 0 50 CGAA CC(=O)c1cccc(OCCCN2CCCCC2)c1 2846549 RBZPRBICRRWDIW-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA Cc1ccc(N[C@@H]2CCCN(CC(C)(C)CO)C2)cc1C 12197465 GVNLBKRCQHJORR-QGZVFWFLSA-N 290.451 3.198 0 50 CGAA CCc1noc(C)c1C(=O)NCCC1=CCCCC1 16580106 CHZBRAAHORXIGI-UHFFFAOYSA-N 262.353 3.166 0 50 CGAA OC[C@@H](c1ccc(F)cc1)n1ccnc1-c1ccsc1 1857730975 GQNIADBNQWUYNG-AWEZNQCLSA-N 288.347 3.332 0 50 CGAA Cc1cc(C)c2c(n1)nn1c(N3CCCCC3)cc(C)nc21 2339569 WDNJBMMCUXOHJZ-UHFFFAOYSA-N 295.390 3.193 0 50 CGAA OCc1cc2cc(Br)ccc2nc1Cl 11727622 OVEGPGLEVGCNGG-UHFFFAOYSA-N 272.529 3.143 0 50 CGAA in-vitro Cc1noc(C(C)(C)NCc2c(F)cccc2Cl)n1 253416670 LPMJNPZBCXWULD-UHFFFAOYSA-N 283.734 3.195 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@H]1[C@H]2c3ccccc3C[C@H]21 858274846 FSNXMNXXQMPEHT-VHDGCEQUSA-N 284.746 3.259 0 50 CGAA COC[C@H](NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1 1875252380 CCIYZVLHZCPMPM-AWEZNQCLSA-N 298.342 3.187 0 50 CGAA C=CC(=O)N(Cc1cc(Cl)ccc1F)[C@@H](C)C[C@@H](C)O 1875381843 JAUCEWHOYNNJBZ-WDEREUQCSA-N 299.773 3.153 0 50 CGAA Cc1c(N[C@H]2CCOCCC2(F)F)cnn1CC(C)C 1775999906 ZSZYEZBCWRRZAL-ZDUSSCGKSA-N 287.354 3.074 0 50 CGAA C[C@H](Cc1ccoc1)NCC(C)(C)c1ccc(O)cc1 2325807840 XGCGKBYIQIDPJS-CYBMUJFWSA-N 273.376 3.484 0 50 CGAA OC[C@H](CN[C@@H]1CCC[C@@H](C2CC2)C1)c1cccc(F)c1 2325875170 JARKSRMXVRNDLD-SOLBZPMBSA-N 291.410 3.460 0 50 CGAA COc1ccc(Cl)cc1C(=O)n1cnc2ccccc21 117411 GOANEJUYIDYXTL-UHFFFAOYSA-N 286.718 3.387 0 50 CGAA O=C(O)CSc1nc2ccccc2n1-c1ccccc1 331598 QJUFLXCQZGILJZ-UHFFFAOYSA-N 284.340 3.202 0 50 CGAA CN1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=N)C1=S 401692 XBTYJRVBCBRXCK-UHFFFAOYSA-N 288.159 3.170 0 50 CGAA COc1ccc(NC2=C(C(C)=O)C(=O)CC(C)(C)C2)cc1 446852 SKVCOUVFGIUVSC-UHFFFAOYSA-N 287.359 3.339 0 50 CGAA COc1ccc(NC(=S)N2CCCC[C@@H]2C)c(OC)c1 612738 HFIADCOUUCVYOL-NSHDSACASA-N 294.420 3.275 0 50 CGAA Cc1cc(C)cc(C(=O)N[C@@H](C)c2ccncc2)c1 6125216 XULKNESFLGBNHC-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101991418 ONKJVHGWWXNLEC-IXOXFDKPSA-N 276.380 3.100 0 50 CGAA CC[C@]1(C)CCCN(C(=O)CCc2cncs2)C1 341168196 LUBHYHFFKUBSDU-CQSZACIVSA-N 266.410 3.114 0 50 CGAA COc1ccc(-c2cc(Cl)nc(Cl)n2)cc1 71576360 QYHGNJWTEXUEGF-UHFFFAOYSA-N 255.104 3.459 0 50 CGAA CC(C)N(C)C(=O)N[C@H](C)Cc1nc2ccccc2s1 252494923 OIEDMIKQQLDTNN-LLVKDONJSA-N 291.420 3.277 0 50 CGAA O=Cc1cccn1-c1ccc(OC(F)(F)F)cc1 165805 FXVABXRDJLSWJD-UHFFFAOYSA-N 255.195 3.188 0 50 CGAA Cc1c(Cl)ccc2c(C(N)=O)cc(-c3ccncc3)nc12 2867699 BUDZTSSSCNLPTQ-UHFFFAOYSA-N 297.745 3.358 0 50 CGAA Cc1c[nH]cc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1 360930639 JQJWBPIOBNRLTG-UHFFFAOYSA-N 294.358 3.378 0 50 CGAA O=C(NCCOc1ccccc1Cl)c1ccccc1 72117448 UOMCZORDSJZJKN-UHFFFAOYSA-N 275.735 3.149 0 50 CGAA FC(F)(F)CCOc1ncccc1Br 131688356 JITYAJXRSJWJPQ-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA OCc1cccc(CNCc2ccc(OC(F)F)cc2)c1 222118295 UMYDXYLRCLSEQN-UHFFFAOYSA-N 293.313 3.070 0 50 CGAA C[C@@H]1CN(C/C=C/c2ccc(F)cc2)CC[C@@]1(O)C1CC1 91656336 LOTFCMFLLMKMFL-RNYZBBNUSA-N 289.394 3.322 0 50 CGAA C[C@@H](c1ccccc1)N(CC(=O)O)C(=O)OC(C)(C)C 96839047 XWRXGJGROYGXTF-NSHDSACASA-N 279.336 3.069 0 50 CGAA Cc1ccc(-c2noc([C@@H]3CC34CCCCC4)n2)nn1 92036887 PDHPSTLMGQFABC-NSHDSACASA-N 270.336 3.273 0 50 CGAA CC1(C)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccccc1 91624744 RGCRWVASZCVGSX-MRXNPFEDSA-N 287.403 3.065 0 50 CGAA CC(=O)c1ccc(C(=O)NC2CCC(C)CC2)cc1 346901702 KYVJJSMMNUYPAU-UHFFFAOYSA-N 259.349 3.198 0 50 CGAA COCC[C@@H]1CCCCN1Cc1nc2ccc(C)cc2[nH]1 244899462 ZKINPJRVIPRYOZ-AWEZNQCLSA-N 287.407 3.262 0 50 CGAA Cc1nn(C)cc1NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1 180707152 ZWHXSXZLPUHGSB-PWSUYJOCSA-N 263.385 3.129 0 50 CGAA CC[C@@H](c1ccccn1)N(C)Cc1ccc(N(C)C)nc1 952861178 DOMIYVIPMXGSJC-INIZCTEOSA-N 284.407 3.126 0 50 CGAA Brc1ccnc(OCc2ccccc2)c1 65337489 ZBTZIRNIUHLSSJ-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro CC(C)(C)c1nccc(Oc2ccc3cn[nH]c3c2)n1 301625530 PVENRAVULJZBLE-UHFFFAOYSA-N 268.320 3.443 0 50 CGAA C=Cc1ccc(C(=O)N2CC[C@H](C3CCN(C)CC3)C2)cc1 277242931 CTHXCCBZQKLGFR-SFHVURJKSA-N 298.430 3.134 0 50 CGAA Fc1ccc2c(c1)OCCC[C@@H]2NCCc1cccnc1 170073240 OPIMIIJENFRVLK-INIZCTEOSA-N 286.350 3.267 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)N[C@@]12CCCC[C@H]1C2 634086155 NHWVPRYZJGNTGF-QILLFSRXSA-N 285.387 3.139 0 50 CGAA CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)c2c[nH]nn2)cc1 194204215 JHURLDYPXVTDQT-HNNXBMFYSA-N 298.390 3.080 0 50 CGAA CCN(CC1CC1)C(=O)c1cc(OC)nc2ccccc12 668623632 PPZRDURVMWDFBJ-UHFFFAOYSA-N 284.359 3.116 0 50 CGAA Cn1cncc1-c1ccc(OC[C@@H]2CCCCO2)cc1 585090023 UBEPMLLCLTXRBM-HNNXBMFYSA-N 272.348 3.035 0 50 CGAA CC[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 370753 PEUDSSBNIWIUIP-OAHLLOKOSA-N 293.363 3.255 0 50 CGAA CCn1/c(=N/C(=O)c2ccc(Cl)cc2)[nH]c2ccccc21 241434 NNUJQBFFLKGXAK-UHFFFAOYSA-N 299.761 3.384 0 50 CGAA Cc1c(Cl)c(C(=O)N2CC3(CCC3)[C@@H]2C(C)C)nn1C 335064756 LKWHKBIZTXPTSY-ZDUSSCGKSA-N 295.814 3.033 0 50 CGAA C[C@H](CC(C)(C)c1ccccc1)NCc1c[nH]cn1 112343578 ZXAIAMNHGGFSLE-CYBMUJFWSA-N 257.381 3.256 0 50 CGAA C[C@@H]1CCCN(C(=O)c2ccccc2Br)C1 29262 WSMICYAMLLIPKD-SNVBAGLBSA-N 282.181 3.321 0 50 CGAA Cc1cc(C)c(C(=O)N2CCC[C@@H](Nc3ccccc3)C2)[nH]1 12434917 HIISGUCGNGXBFB-MRXNPFEDSA-N 297.402 3.348 0 50 CGAA CCOc1ccccc1OC/C=C/CN(CC)CC 16622082 XIBLSRKNRUKEQT-MDZDMXLPSA-N 263.381 3.362 0 50 CGAA COc1cccc(OC/C=C/CN2CCCCC2)c1 16622773 LXBMDIBNRWXDQE-AATRIKPKSA-N 261.365 3.116 0 50 CGAA Fc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1 19842476 PMGAFJUNPMEQOI-MRXNPFEDSA-N 288.410 3.300 0 50 CGAA OC[C@@]1(c2ccccc2)CCCN1Cc1ccccc1 202209259 CQHAGJXGSOJXIQ-GOSISDBHSA-N 267.372 3.170 0 50 CGAA CC[C@@H](O)Cn1ccnc1-c1cccc(CC(F)(F)F)c1 1857682999 OLYLPLMPIACMFX-CYBMUJFWSA-N 298.308 3.426 0 50 CGAA CN1CCc2cc(-c3cccc4c3OC(F)(F)O4)cnc21 1875246528 QIYIYHJDGKKPNY-UHFFFAOYSA-N 290.269 3.062 0 50 CGAA C[C@H](O)CNc1ncnc2sc(-c3ccccc3)cc12 235377 VSFLQJXRKHPCHX-JTQLQIEISA-N 285.372 3.151 0 50 CGAA CCc1nc(Cc2nc(Cc3ccccc3)no2)cs1 109495014 LNBWISNOKGVBMV-UHFFFAOYSA-N 285.372 3.270 0 50 CGAA C[C@H](Nc1nc(N)nc2ccccc12)c1ccccc1 128018254 VVCCEDZXRWDLBP-NSHDSACASA-N 264.332 3.385 0 50 CGAA Cc1ccc([C@H]2CCCN2C(=O)c2nccnc2C)cc1C 667209954 MGIZVWOJISXFGO-MRXNPFEDSA-N 295.386 3.379 0 50 CGAA O=C(CC1CCCCC1)Nc1nccnc1C1CC1 906411750 VASHTMMCNYDGET-UHFFFAOYSA-N 259.353 3.263 0 50 CGAA Cc1cc(NC(=O)[C@@H]2COC[C@H]2c2ccccc2)cnc1C 893810198 YLPLHRBSAXXBOQ-DLBZAZTESA-N 296.370 3.067 0 50 CGAA CCC[C@H](NCc1ccc(S(C)(=O)=O)cc1)C1CCC1 322353487 FDXPSEVHMKDAPB-INIZCTEOSA-N 295.448 3.149 0 50 CGAA Brc1ccc(-c2noc(-c3ccncc3)n2)o1 117664 BMPYIPZXBCXTIW-UHFFFAOYSA-N 292.092 3.154 0 50 CGAA Cc1ccc(NC(=O)Cc2ccc(F)cc2F)cc1 135955 BUWUSFXHYKKFHN-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA COc1cc(C=O)cc(OCc2ccccc2)c1OC 158196 NOVNXQOBKQLFEX-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA COc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1 224610 IQHWZRXYZAPXKD-UHFFFAOYSA-N 287.384 3.449 0 50 CGAA Nc1nnc(COc2ccc(Cl)cc2Cl)s1 322763 GTSLKQLOFRYRTJ-UHFFFAOYSA-N 276.148 3.006 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 408589 RDFGJHIIXYGMMV-AWEZNQCLSA-N 283.371 3.446 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1 470239 JWYRVPVPQGXECM-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccccc2C)cc1 619550 VHTCMDQWSBYPAW-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA CCN(CC)C(=O)CCCC(=O)c1c[nH]c2ccccc12 2497845 ORSDLKBYZXGSES-UHFFFAOYSA-N 286.375 3.389 0 50 CGAA COc1ccc(Cl)cc1NC(=O)NCc1ccncc1 6715603 YPIFNGOTPPGGSS-UHFFFAOYSA-N 291.738 3.065 0 50 CGAA CCn1cnnc1CN[C@H]1CCCC[C@@H]1c1ccccc1 222036041 ODYBYSUUFKVNGI-CVEARBPZSA-N 284.407 3.114 0 50 CGAA O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1CC=C[C@@H]12 104129360 KCVRRFCCDDUVRB-NJRKRBMHSA-N 283.969 3.419 0 50 CGAA Cc1nc[nH]c1CN(C)Cc1ccccc1C(F)(F)F 65531879 GUJNBWXSRYUPBY-UHFFFAOYSA-N 283.297 3.369 0 50 CGAA Cc1ocnc1C(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 121810207 IKPRYZFQZKHEBY-GFCCVEGCSA-N 286.331 3.015 0 50 CGAA COc1cc([C@@H]2NCCc3c2[nH]c2ccccc32)ccc1O 189597 RTCKOLLOWGYZCT-KRWDZBQOSA-N 294.354 3.117 0 50 CGAA biogenic C[C@@H](Nc1ccc2cc[nH]c2n1)c1nncn1C1CCCC1 72137088 HEGSVCAVERRWDU-LLVKDONJSA-N 296.378 3.443 0 50 CGAA COc1c(F)cccc1CN(C)CCC[C@H]1CCCO1 215803102 JWBVLIUXKFSMBW-AWEZNQCLSA-N 281.371 3.225 0 50 CGAA CCc1cccc(NC(=O)Nc2cncc(F)c2)c1 439609314 AIZCPQKANRXVOH-UHFFFAOYSA-N 259.284 3.427 0 50 CGAA Cc1nn2c(-c3cc(Cl)cc(Cl)c3)nnc2s1 36358161 VHBUHXSWXYYXSU-UHFFFAOYSA-N 285.159 3.468 0 50 CGAA CCOC(=O)[C@H](Cc1ccccc1)OC(=O)c1ccccc1 129641543 CAYFCMHEHCXECG-INIZCTEOSA-N 298.338 3.018 0 50 CGAA Cc1ccsc1-c1nccn1CCCc1cnn(C)c1 77386646 WFRQFDRYENMKJC-UHFFFAOYSA-N 286.404 3.286 0 50 CGAA CNC[C@@H]1CCCN(c2ccnc3ccc(Cl)cc23)C1 335604727 QDPCSKPALCQNHG-LBPRGKRZSA-N 289.810 3.324 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1ccc2nccnc2c1 215785363 HEZHEXVTUSNHDX-CQSZACIVSA-N 281.359 3.201 0 50 CGAA Cc1cc(N2CCO[C@H](C(F)(F)F)C2)c2ccccc2n1 71760318 PQYUQTYBHKHKAT-AWEZNQCLSA-N 296.292 3.311 0 50 CGAA Cn1ccnc1SCc1cccc2c1OC(C)(C)C2 241862475 SQGYUQHDLJHXEP-UHFFFAOYSA-N 274.389 3.426 0 50 CGAA Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](CCCCO)N2 196194565 AEDAXQCSQVMEFH-UKPHBRMFSA-N 275.392 3.419 0 50 CGAA Cc1ccccc1C1CC(N[C@@H]2CCC(=O)NC23CCC3)C1 282943949 BLXHFOXGZVDDMU-VMBOVVBDSA-N 298.430 3.032 0 50 CGAA Clc1ccc(Cc2cnc([C@H]3CCCNC3)o2)cc1 96032167 BPJBVYGPJGTISX-LBPRGKRZSA-N 276.767 3.386 0 50 CGAA Cc1cnc(C)c(N2CCC(c3nccn3C(C)C)CC2)n1 95391675 BRYPXSPOIBOXRK-UHFFFAOYSA-N 299.422 3.255 0 50 CGAA CCOC(=O)[C@]1(c2ccccc2)CCC=C(C)[C@@H]1N(C)C 96028031 ACMGZYOBXCPVDH-WMZOPIPTSA-N 287.403 3.158 0 50 CGAA CC[C@@H](NC(=O)c1cc(C)oc1C)c1cccc(C)n1 243892853 ALZJJYWDWKGJIO-CQSZACIVSA-N 272.348 3.481 0 50 CGAA CCNC(=O)CCN1CCCCC[C@@H]1c1cccc(F)c1 252509460 YOFBNEHHDHRDMU-MRXNPFEDSA-N 292.398 3.269 0 50 CGAA CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1[C@H](C)c1ccccc1 261508957 YPNYFYCSKWXEKY-OJLVUWQFSA-N 273.376 3.164 0 50 CGAA CCCN(C(=O)Nc1cnn(C)c1)[C@H]1CCc2ccccc21 299385414 KLXHMUPTDVPWQK-INIZCTEOSA-N 298.390 3.352 0 50 CGAA C[C@H](CCc1ccco1)N[C@@H](CO)c1ccc(F)cc1 271476132 MPOXFVOQCGDZGW-WBMJQRKESA-N 277.339 3.063 0 50 CGAA CSC[C@H](C)NCC1(N2CCCCC2)CCCC1 824891360 DEWDJDDJHKCSJI-AWEZNQCLSA-N 270.486 3.126 0 50 CGAA Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(NC2CC2)n1 825290847 YOLVVIBNUQAPAW-UHFFFAOYSA-N 299.422 3.366 0 50 CGAA CCc1nc([C@H]2CCCCN2Cc2ccccc2)n[nH]1 670438250 AEEBDESVUFFCKP-CQSZACIVSA-N 270.380 3.094 0 50 CGAA CC(C)C[C@@H](C(=O)Nc1ccccn1)n1cccc1 888105157 YCJPGOOVRJTTER-ZDUSSCGKSA-N 257.337 3.109 0 50 CGAA CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc(Cl)cn1 952986120 DRHWDAJNUXDPCF-AWEZNQCLSA-N 289.766 3.353 0 50 CGAA CC(C)[C@@H]1CCO[C@@H]1c1nc(Cc2ccccc2)no1 275792454 ZGTQENRUDTUGIJ-ZFWWWQNUSA-N 272.348 3.394 0 50 CGAA Cc1nc(N2CCC(NC3CCCC3)CC2)sc1C 170031195 QMGCPACOQXSBCP-UHFFFAOYSA-N 279.453 3.261 0 50 CGAA Cc1ccc2c(c1)nc(CN[C@@H](C)c1ccccn1)n2C 191178649 JJLYENPVKJYJHB-ZDUSSCGKSA-N 280.375 3.128 0 50 CGAA CC(=O)Nc1cccc(N[C@H]2CCC[C@@]23CCCO3)c1 1614994272 AQBUVXIDKSQMOS-JKSUJKDBSA-N 274.364 3.159 0 50 CGAA CCC(CC)(CO)CN(C)Cc1ccc(F)cc1OC 1506404968 SVACJJTZUDWIKA-UHFFFAOYSA-N 283.387 3.065 0 50 CGAA COc1cc(F)ccc1CN(C)CCN(C)C1CCCC1 1506413791 LGJQEMBGUXUSRQ-UHFFFAOYSA-N 294.414 3.141 0 50 CGAA COc1nc2ccccc2cc1-c1nc(C)cc(C)n1 1875251213 YTGBZZIRQMXSGH-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA COc1ccccc1OCCOc1ccc(F)cc1 2985674 LBPACFNFIXYJJT-UHFFFAOYSA-N 262.280 3.292 0 50 CGAA Cc1cnn([C@H]2CCCN(Cc3cccs3)C2)c1 123001542 NCWNYHZOWQYNCF-ZDUSSCGKSA-N 261.394 3.090 0 50 CGAA CC[C@H](NC(=S)c1ccccc1)n1nnc2ccccc21 5337431 BTHBBCKPRHMOPS-OAHLLOKOSA-N 296.399 3.305 0 50 CGAA Cc1sc2nc(-c3cccs3)[nH]c(=O)c2c1C 5092808 PXOKBYJGEFZQNS-UHFFFAOYSA-N 262.359 3.330 0 50 CGAA CC(C)COc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1 16604396 YHFDDFHPRRUNFH-XJKSGUPXSA-N 291.391 3.019 0 50 CGAA O=C(O)CCN1CCCC[C@H]1c1cc2ccccc2[nH]1 238160170 LZFPIFHQOGARKJ-HNNXBMFYSA-N 272.348 3.170 0 50 CGAA CC(=O)N1CCC[C@H]1c1nc(C2CCOCC2)c(C)s1 864367910 HUHVOMATLXBIIW-ZDUSSCGKSA-N 294.420 3.029 0 50 CGAA c1ccc(C[N@]2C[C@@H]2COc2ccc3c(c2)COCC3)cc1 1875379845 YCZNOHWUKRDLCW-UYAOXDASSA-N 295.382 3.023 0 50 CGAA CCN(C(=O)[C@@H](C)c1cnccn1)c1cccc(Cl)c1 906063592 YXOGYFVFWQDJKO-NSHDSACASA-N 289.766 3.287 0 50 CGAA Cc1cccc(CSc2ccc(C(=O)O)nc2)c1 130116466 SYDXTWGNNRXOFL-UHFFFAOYSA-N 259.330 3.381 0 50 CGAA CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12 82578 WBHWJTKSRIWMKN-NSHDSACASA-N 274.316 3.020 0 50 CGAA COc1ccc(OC)c(C2N(C)c3ccccc3N2C)c1 127011 DMVCYEMAYKJJIB-UHFFFAOYSA-N 284.359 3.289 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2C)cc1 271688 GMKGWLQPYJXGFK-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA biogenic COC(=O)c1sccc1NC(=O)CCC1CCCC1 474237 KJFCJJKGXZYLOA-UHFFFAOYSA-N 281.377 3.444 0 50 CGAA Cc1ccccc1N1C[C@H](c2nc3ccccc3[nH]2)CC1=O 529693 LCYKWFXLCTXCGN-CYBMUJFWSA-N 291.354 3.392 0 50 CGAA COc1ccc(OCC(=O)Nc2cccc(C)c2)cc1 574411 VRSQVLZCVQQGQI-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA Nc1nc(SC23CC4CC(CC(C4)C2)C3)ns1 1431685 KLMCXAZBYOGSEU-UHFFFAOYSA-N 267.423 3.181 0 50 CGAA COc1nccn2c(-c3cc(Cl)c(O)cc3C)cnc12 2356145083 ZVUWMULRHDQDCQ-UHFFFAOYSA-N 289.722 3.072 0 50 CGAA CCCCNCc1cc(OC)c(OC)cc1Cl 2846177 QINDPNVVKKSYNC-UHFFFAOYSA-N 257.761 3.247 0 50 CGAA Cc1ccc(Cl)c(OCC(=O)Nc2nccs2)c1 3549568 RHKAYPVPGPNPRI-UHFFFAOYSA-N 282.752 3.122 0 50 CGAA C[C@@H](Cc1ccccc1C(=O)O)c1ccc(O)cc1 4795599 KGYLANWPOVJMCC-NSHDSACASA-N 256.301 3.437 0 50 CGAA CSc1ncc(Cl)c(C(=O)N(C)c2ccccc2)n1 4821294 WBNUNBPRFBRLGQ-UHFFFAOYSA-N 293.779 3.129 0 50 CGAA CCNCc1ccccc1OCC(=O)Nc1cccc(C)c1 4867364 PIBWCYKTZYCWIY-UHFFFAOYSA-N 298.386 3.122 0 50 CGAA C[C@H](NC(=O)C1CCCCC1)c1nc(-c2ccccc2)no1 4998428 GREUUWUOYFYVCY-LBPRGKRZSA-N 299.374 3.494 0 50 CGAA Cc1ccc(-c2ccc(CNC[C@H](C)O)o2)cc1Cl 4999758 HARWUSPYBDEJOJ-NSHDSACASA-N 279.767 3.379 0 50 CGAA COc1ccc(C(=O)N2CCCCCCC2)cc1OC 6726993 VFUQLDVNBWREQO-UHFFFAOYSA-N 277.364 3.110 0 50 CGAA O=C(Nc1ccc(F)nc1)c1cc2c(s1)CCC2 135045030 DAHZFHABACYONY-UHFFFAOYSA-N 262.309 3.023 0 50 CGAA O[C@@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)C3=C[C@@H]2C1 101363880 DCJJGKBUJOVLMR-MELADBBJSA-N 294.398 3.158 0 50 CGAA CCCc1sc(N)nc1-c1ccc(OC)c(OC)c1 22289179 MYLKUORZPPNMEE-UHFFFAOYSA-N 278.377 3.362 0 50 CGAA CC(C)(C)N(CCCCS(C)(=O)=O)Cc1ccccc1 130506581 WWGKWWVFWSINIE-UHFFFAOYSA-N 297.464 3.112 0 50 CGAA Clc1ccc(CN(Cc2ccncc2)C2CC2)o1 215353730 SSLZIRSNHHVURE-UHFFFAOYSA-N 262.740 3.493 0 50 CGAA O=C(c1ccco1)N1CC[C@](F)(c2cc(F)cc(F)c2)C1 252487096 HSLHNTAVVHXWJQ-OAHLLOKOSA-N 295.260 3.269 0 50 CGAA Fc1ccc(F)c(CNCCc2ccc3c(c2)OCO3)c1 120500982 YSMBEYCNZFLAOC-UHFFFAOYSA-N 291.297 3.026 0 50 CGAA CN(C)c1ccc([C@H]2OC(=O)c3ccccc32)cc1 34306759 XBGHDTRESKVJLM-OAHLLOKOSA-N 253.301 3.012 0 50 CGAA CN(Cc1ccsc1)Cc1cc(-c2ccncc2)no1 72144259 BQUOOWIOBQVJMK-UHFFFAOYSA-N 285.372 3.430 0 50 CGAA CCc1nc(CN2CCCC[C@H]2c2ccc(F)cc2)no1 72135554 NBQVYQQBNVUCDM-AWEZNQCLSA-N 289.354 3.498 0 50 CGAA Cc1nc2cc(CC(=O)N(C)Cc3ccsc3)ccc2[nH]1 97578633 WKVSYQRYDDMBRH-UHFFFAOYSA-N 299.399 3.134 0 50 CGAA NC(=O)c1ccc(CN[C@@H]2CCCCC23CCCC3)cc1 291338232 VORGQUGIVROSFX-MRXNPFEDSA-N 286.419 3.378 0 50 CGAA CCN(CC)Cc1cc(F)ccc1Br 230536197 GKMRCVIQAJQJME-UHFFFAOYSA-N 260.150 3.430 0 50 CGAA O=C(O)c1cc(NC(=O)c2sccc2Cl)ccc1F 162886000 LHINFYSOKOMBTL-UHFFFAOYSA-N 299.710 3.491 0 50 CGAA Cc1ccc(Cn2c[n+](Cc3ccccc3Cl)cn2)cc1 252478274 AHULTCPBULZBAE-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2C[C@H]1c1ccccc12 254488488 VCDCYDJBUMSGCV-UYLCUJDWSA-N 268.356 3.308 0 50 CGAA CCC[C@@H](NC(=O)c1sccc1C)c1nccn1C 299793452 HQHDXFODHYEPEP-LLVKDONJSA-N 277.393 3.061 0 50 CGAA CC[C@H](c1ccccc1)N(C)Cc1cnc(OC)nc1 822659780 AZLIZUXYKXOOAB-OAHLLOKOSA-N 271.364 3.068 0 50 CGAA CCc1nc2cc(NC(=O)C3CCC3)ccc2n1CC 823582651 VYAPAPBEQWAWBE-UHFFFAOYSA-N 271.364 3.357 0 50 CGAA O=c1c2cccc(F)c2ncn1C1(C2CCCC2)CC1 584887076 HHKUOMPTQNYXOP-UHFFFAOYSA-N 272.323 3.215 0 50 CGAA COC(=O)c1ccc(F)c(-c2ccc(OC)cc2)c1 85210143 YJOMALXZPDTYEO-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA in-vitro Cc1cncc(N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1 302134704 DEIBXVMYZZCERC-ZDUSSCGKSA-N 288.782 3.129 0 50 CGAA Oc1ccc2c(c1)CC[C@@H](N[C@@H]1CCC13CCC3)C2 639107447 PGQYEJGBCZNRRN-GDBMZVCRSA-N 257.377 3.172 0 50 CGAA CCc1nsc(N2[C@H]3CCC[C@H]2CC(F)(F)C3)n1 585090365 DOVGXLCBHVLEKD-IUCAKERBSA-N 273.352 3.257 0 50 CGAA O=C1CC[C@H](CSC[C@@H]2CC[C@H]3C[C@H]3C2)CCN1 596367129 GCIZHNARFHSPKV-RFQIPJPRSA-N 267.438 3.072 0 50 CGAA CC(C)(C)C1=CC(=C(C#N)C#N)[C@H](C(C)(C)C)C(=O)C1=O 5023067 LNUVQEZKVJKKQG-ZDUSSCGKSA-N 284.359 3.117 0 50 CGAA CC(C)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C 12381840 ZYIYEAWYQNYOKP-UHFFFAOYSA-N 287.363 3.130 0 50 CGAA Cc1oc(-c2ccoc2)nc1CN(C)[C@@H](C)c1ccon1 12757345 MYMZLCNXEGYCMG-JTQLQIEISA-N 287.319 3.424 0 50 CGAA COc1cccc2cc(C(=O)Nc3ncc(C)s3)oc12 13720504 UMVUTSXIJVAFLA-UHFFFAOYSA-N 288.328 3.459 0 50 CGAA CC(C)c1nnc(NC(=O)Nc2ccccc2)s1 17123907 YYWMINMYLZCMBD-UHFFFAOYSA-N 262.338 3.306 0 50 CGAA Fc1ccc(N2CC(F)(F)C2)c(C(F)(F)F)c1 169725633 UVUXUCKACMEEJB-UHFFFAOYSA-N 255.161 3.300 0 50 CGAA CCNCCOc1ccccc1Cc1ccccc1 6701385 MWEMMBVTTMRCKO-UHFFFAOYSA-N 255.361 3.266 0 50 CGAA c1cc(-c2nccn2CCN2CCCC2)c2cccnc2c1 1857687261 NLCLTJMGZHBSAB-UHFFFAOYSA-N 292.386 3.194 0 50 CGAA Cc1cnc([C@H](C)NC(=O)c2ccc(F)cc2Cl)[nH]1 1857705222 YFLQLIUVIHNITF-QMMMGPOBSA-N 281.718 3.002 0 50 CGAA O=C(O)CCCC(=O)Nc1cccc2ccccc12 242892 GTPRIMOKYYGGHJ-UHFFFAOYSA-N 257.289 3.033 0 50 CGAA in-vitro CC1(C)COC(c2ccc(Br)cc2)=N1 1558325 GXWMQSSSRSHOBL-UHFFFAOYSA-N 254.127 3.005 0 50 CGAA in-vitro COc1cccc(C=O)c1OCc1ccc(C)cc1 2558294 YQGOAKNOLJOAPM-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro C[C@@H]1CCCCN1CCNC(=O)c1coc2ccccc12 113148876 SFTATAGLDJOPKS-CYBMUJFWSA-N 286.375 3.037 0 50 CGAA COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(N)cc1)(C3)C2 18189967 RAMFLUBOPLSRTN-NLKGSNSHSA-N 285.387 3.280 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)CCN1Cc1occc1C(=O)O 584118989 UBMOOOILDXXQHU-JSGCOSHPSA-N 285.343 3.356 0 50 CGAA Cc1cc(-c2nnc(NCC3(C)CCOCC3)o2)c(C)o1 162138738 XCOXKCOYGVREQR-UHFFFAOYSA-N 291.351 3.175 0 50 CGAA c1ccc(CN2C[C@H]3CC[C@H](NCc4ccco4)[C@H]3C2)cc1 872016680 MLXYJCGYSJDYQN-NEWSRXKRSA-N 296.414 3.280 0 50 CGAA Cc1noc(C)c1Cc1noc(-c2occ3c2CCC3)n1 952845805 UFCXBXXOMQHWGP-UHFFFAOYSA-N 285.303 3.014 0 50 CGAA c1cc([C@H]2CCCN(c3ncnc4[nH]ccc34)CC2)ccn1 1875287188 XWHSXMGPXWABSM-ZDUSSCGKSA-N 293.374 3.127 0 50 CGAA Oc1cc(/C=C/c2ccnn2C2CCC2)nc(C2CC2)n1 899372006 ASOSMAHIPKSPHG-VOTSOKGWSA-N 282.347 3.152 0 50 CGAA c1ccc(CCN2CCC[C@H]2c2ccccn2)cc1 72162936 ZOQRWXNQTTZXQS-KRWDZBQOSA-N 252.361 3.461 0 50 CGAA CCOc1ccccc1NC(=O)c1nn(CC)cc1Cl 1432201 VFDMHJKGEAKWQT-UHFFFAOYSA-N 293.754 3.207 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2cc(C)oc2C)cc1 9910682 GTLUNTOVPCRQID-UHFFFAOYSA-N 287.315 3.325 0 50 CGAA O=C(O)c1ccc(-c2cn([C@@H]3CCC(F)(F)C3)nn2)s1 2325796276 GAJYQPJTCAHLIH-SSDOTTSWSA-N 299.302 3.065 0 50 CGAA COc1cccc(C(=O)NCc2ccc(Cl)cc2)c1 272350 QMQLPYZLIOUEOQ-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA Cc1cc(C)n(C[C@@H](O)COc2cccc3ccccc23)n1 282927 PJHGLYDDJINGQV-MRXNPFEDSA-N 296.370 3.093 0 50 CGAA O=C(O)CCCC(=O)Nc1nc2ccc(Cl)cc2s1 356103 JSVIGEDMNOVNSD-UHFFFAOYSA-N 298.751 3.143 0 50 CGAA O=C1OC[C@H]2Cc3ccccc3C(c3ccccc3)=C12 392849 MOXSMBHPLBWSLM-CQSZACIVSA-N 262.308 3.218 0 50 CGAA CC(=O)N[C@@H]1c2ccccc2C(C)(C)C12CCC(=O)CC2 393265 CKJWZBKXUUYESW-MRXNPFEDSA-N 285.387 3.285 0 50 CGAA COc1ccc(Cc2noc(-c3ccc(F)cc3)n2)cc1 442919 ZHHCJYAHLKZVOZ-UHFFFAOYSA-N 284.290 3.475 0 50 CGAA COc1ccc(C)cc1NC(=O)NCc1ccccc1F 610369 RFEJTVNCHZLDHL-UHFFFAOYSA-N 288.322 3.464 0 50 CGAA CCCC[C@@](Br)(CC)C(=O)OCC 2166720 CQWGUKCHUDVWEG-JTQLQIEISA-N 251.164 3.283 0 50 CGAA C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O 3814379 NPAGDVCDWIYMMC-IZPLOLCNSA-N 274.404 3.489 0 50 CGAA endogenous,world CCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 4870245 YTWWCTZQRWRIPD-UHFFFAOYSA-N 283.327 3.273 0 50 CGAA CCCN(Cc1cc(OC)c(OC)cc1OC)CC1CC1 4987020 MXYQDHYSUQTQCF-UHFFFAOYSA-N 293.407 3.334 0 50 CGAA CC(C)NC(=O)c1ccc(OCCOc2ccccc2)cc1 6746657 ZRNKEXGEAGUZOZ-UHFFFAOYSA-N 299.370 3.283 0 50 CGAA CC(C)(C)O[C@@H]1[C@]23CC=CC[C@@]2(CCC3)CS1(=O)=O 101036902 YSNAMAKVUCEYMR-NWANDNLSSA-N 284.421 3.063 0 50 CGAA CN(Cc1ccccc1)Cc1nc2ccccc2n1C 54237124 XQYXIMJMWQODNJ-UHFFFAOYSA-N 265.360 3.205 0 50 CGAA COC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 170967098 NUWPMUBFUHAWTH-UHFFFAOYSA-N 294.351 3.313 0 50 CGAA O=C(c1ccoc1)N1CCC(OCc2ccccc2)CC1 53777949 KNEZZSLIYXEKCJ-UHFFFAOYSA-N 285.343 3.101 0 50 CGAA CCCOc1ccc([C@H]2NCCc3[nH]cnc32)cc1Cl 65383521 LROJYDWBIRVPRD-CQSZACIVSA-N 291.782 3.087 0 50 CGAA Cc1nn(C)c(C)c1[C@@H](C)c1nc(-c2ccsc2)no1 331629259 SHHBDXNRNHHLLH-MRVPVSSYSA-N 288.376 3.300 0 50 CGAA CC[C@@H](C)N(CC)C(=O)c1cnc2ccccc2c1 67804897 GMJVKJUYVGVXSB-GFCCVEGCSA-N 256.349 3.495 0 50 CGAA O=C(O)[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 128690 IKKWCVPCDRSPTA-VIFPVBQESA-N 294.148 3.435 0 50 CGAA biogenic Cc1cc(C)n2ncc(-c3[nH]cnc3-c3ccccc3)c2n1 67948047 CXGBTHUYZILJGX-UHFFFAOYSA-N 289.342 3.403 0 50 CGAA Cc1nc(=O)c(Cl)c(-c2c[nH]c3c(C)cccc23)[nH]1 214990127 BEXBRRCNUMYRCC-UHFFFAOYSA-N 273.723 3.188 0 50 CGAA CCn1nnc(C)c1CN1CCC[C@H]1c1cccs1 449008541 QMZMCFSMVHUWSS-LBPRGKRZSA-N 276.409 3.005 0 50 CGAA OC[C@H]1CCCCCN1Cc1cc(F)cc(Cl)c1 216212881 GVSQOFCPLNKIJZ-CQSZACIVSA-N 271.763 3.216 0 50 CGAA Cc1noc(C)c1C[C@@H](C)Nc1ccnc(C(C)C)n1 150873889 SWOPOUIACKYIMT-SNVBAGLBSA-N 274.368 3.248 0 50 CGAA CN(CCc1ccncc1)Cc1coc(-c2ccccc2)n1 121514615 RZPWOZQJHCFDDP-UHFFFAOYSA-N 293.370 3.411 0 50 CGAA C[C@H](NC(=O)N[C@@H]1CCC[C@H]2OCC[C@@H]12)c1cccs1 245289819 FIZLPPKSLIVFSZ-WUHRBBMRSA-N 294.420 3.066 0 50 CGAA Cc1nc(-c2cccc(NC(=O)C[C@@H]3C=CCC3)c2)n[nH]1 77544094 HCAJPMRDVKYNOC-GFCCVEGCSA-N 282.347 3.075 0 50 CGAA CSc1ccc(C(=O)NCC[C@@H]2CCCCO2)cc1 181618963 KDZIKILVLIBHQR-ZDUSSCGKSA-N 279.405 3.098 0 50 CGAA COc1cccc([C@@H]2CCCN2C(=O)OC(C)C)c1 72133949 DGZMQSHGTOZXMW-AWEZNQCLSA-N 263.337 3.377 0 50 CGAA Cc1ccccc1NC(=O)C(C)(C)Br 41713487 KLTFCYZFDHZDKK-UHFFFAOYSA-N 256.143 3.107 0 50 CGAA Cc1cnc(NC(=O)c2csc(NCC(C)C)n2)s1 40288463 COQIJSRNVGZIEW-UHFFFAOYSA-N 296.421 3.228 0 50 CGAA Cc1cccc(NC(=O)NCCCc2c(C)noc2C)c1 84854056 UTMPZAGMAUNCMN-UHFFFAOYSA-N 287.363 3.354 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2ccnn2C(C)C)CC12CCC2 292597663 ZPWULNLSUVBDMS-AWEZNQCLSA-N 275.396 3.115 0 50 CGAA O=C(O)c1nc(-n2cccc2)sc1-c1ccc(F)cc1 97673679 CDMMDLXUHNYYFW-UHFFFAOYSA-N 288.303 3.438 0 50 CGAA C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ncc[nH]1 92003491 GQROIUFJCVHZFD-GVMDUPDNSA-N 287.407 3.193 0 50 CGAA CCOC(=O)Cc1csc(Cc2ccccc2Cl)n1 147468501 URKSTEXEIGCVFU-UHFFFAOYSA-N 295.791 3.493 0 50 CGAA CCCCOc1ccccc1-c1nc([C@H]2CCOC2)no1 96149467 UWTODAGVENNVAA-LBPRGKRZSA-N 288.347 3.419 0 50 CGAA O=C(O)[C@H]1CC[C@H](C(=O)c2ccccc2Cl)CC1 242522394 IQLQWFUANKQTCJ-MGCOHNPYSA-N 266.724 3.414 0 50 CGAA CC(C)(C)OC(=O)NCC1(CC2CCC2)CCNCC1 255189603 QZUDMHMDIDPVTN-UHFFFAOYSA-N 282.428 3.071 0 50 CGAA CC(C)[C@@H](NC(=O)c1ccco1)c1nc2ccccc2n1C 252533073 FURGIIHTYQDSDE-OAHLLOKOSA-N 297.358 3.293 0 50 CGAA COc1ccc(NC(=O)CCCCCn2cccc2)cn1 604419351 DLIWXZLTRIJYPF-UHFFFAOYSA-N 287.363 3.091 0 50 CGAA CC[C@@H](NC(=O)c1cccn1C1CC1)c1ccc(C)cn1 584893426 SKZSFQRNULZOML-CQSZACIVSA-N 283.375 3.408 0 50 CGAA CC(C)Cc1nc(-c2cncs2)n(C(C)(C)C)n1 670452374 JFNMTFLJZWBWMT-UHFFFAOYSA-N 264.398 3.355 0 50 CGAA c1ccc(C2(c3n[nH]c(CCc4ccncc4)n3)CC2)cc1 670453930 NLHQOWRXUHRGLU-UHFFFAOYSA-N 290.370 3.065 0 50 CGAA COC[C@H](C)CN(C)C(=O)CCc1cccc(Cl)c1 1775996567 SFDQPSVOCJOSBH-GFCCVEGCSA-N 283.799 3.014 0 50 CGAA O=C(O)c1cccc(Br)c1C(F)(F)F 85652796 PZGTYJFUVHSNLB-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro CCc1c(NC(=O)NC2CCC2)cnn1-c1ccccc1C 276814069 YYOVTIRTZNHDDH-UHFFFAOYSA-N 298.390 3.417 0 50 CGAA CC1(C)CCC[C@@H](NC(=O)c2cc(-c3cccnc3)on2)C1 276898227 INXOCICBBCSTCS-CYBMUJFWSA-N 299.374 3.435 0 50 CGAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc(-c2ccncc2)n1 170086336 RYRCLZQFGLUUAJ-RYUDHWBXSA-N 273.336 3.050 0 50 CGAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccccc1OC 170618267 XQHBTMRCBLZTPC-CQSZACIVSA-N 298.342 3.376 0 50 CGAA CC(C)(C)OC(=O)c1cccc(COc2ccnnc2)c1 596293924 SSTVXXNVUXQXHP-UHFFFAOYSA-N 286.331 3.011 0 50 CGAA COc1cccc2c1CC[C@@H]2Nc1ncnc2onc(C)c12 192489530 FKVXJJPXUQZOEH-LBPRGKRZSA-N 296.330 3.034 0 50 CGAA CC[C@@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 193219713 WIVWKBZDKSJFTK-GFCCVEGCSA-N 294.826 3.343 0 50 CGAA COc1cc(NC(=O)[C@@H](C)SC)ccc1Cl 194713022 LRWYAKLYUMOQOJ-SSDOTTSWSA-N 259.758 3.039 0 50 CGAA C[C@H]1COCC[C@H]1c1nc(CCCc2ccccc2)no1 194887406 JOLJXEOKIAFSAU-DZGCQCFKSA-N 286.375 3.385 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@@](O)(C2CC2)C1 668556133 NIROZLSDFXOMGJ-XOVFHRFOSA-N 271.404 3.327 0 50 CGAA COc1ccc(-c2cccc3nc(O)[nH]c23)cc1F 1875249334 UPQVWEMGXYAHQZ-UHFFFAOYSA-N 258.252 3.083 0 50 CGAA Cc1noc(C)c1CN1CCC[C@@H]1c1nccs1 216464187 CTWITWYWPAFKJL-GFCCVEGCSA-N 263.366 3.085 0 50 CGAA O=C(Cc1ccc(O)c(F)c1)N1CC[C@H]1c1cccs1 1772818008 LIEGFAXWOJABGG-LBPRGKRZSA-N 291.347 3.109 0 50 CGAA CCOC(=O)/C=C/c1cccc(Br)c1F 1772575833 NWVASJVWBLWPEU-VOTSOKGWSA-N 273.101 3.165 0 50 CGAA COc1cc(NC(=O)C(C)(C)C)c(OC)cc1Cl 5379518 YMUVNKOPIKFWDA-UHFFFAOYSA-N 271.744 3.342 0 50 CGAA COc1ccc(CC(=O)Nc2cc(F)ccc2F)cc1 5677034 VIMJQCRRYUHILM-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA CCC[C@@H](NC(=O)c1ccccc1)[C@@H]1CCCCC1=O 5714531 VXHXAXDGGFSRJM-LSDHHAIUSA-N 273.376 3.344 0 50 CGAA O=C(c1cc(C2CC2)on1)N1CCCc2ccccc21 13363687 DZARBYLZDDLJRK-UHFFFAOYSA-N 268.316 3.145 0 50 CGAA CC(C)(C)OC(=O)NC(C)(C)c1ccc(N)cc1 203804508 XDLPYVWJWADJIV-UHFFFAOYSA-N 250.342 3.029 0 50 CGAA COC(=O)c1ccc2cc(Br)ccc2c1 404006 JEUBRLPXJZOGPX-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA in-vitro Cc1cccc(-c2noc(-c3ccccc3N)n2)c1 8701875 KOWXKQFDUVSATP-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA in-vitro C[C@@H]1[C@@H](c2ccccc2)CCN1Cc1occc1C(=O)O 584118990 UBMOOOILDXXQHU-OCCSQVGLSA-N 285.343 3.356 0 50 CGAA Cc1ccc2[nH]cc(CCNC(=O)N[C@@H]3C=CCC3)c2c1 1121981343 RYRSSEIQMKHWND-CQSZACIVSA-N 283.375 3.037 0 50 CGAA Clc1ccc(N2CCN(Cc3ccco3)CC2)cc1 238746 DGUPHETWSGZCSA-UHFFFAOYSA-N 276.767 3.255 0 50 CGAA O=C(N[C@H]1COC2(CCCC2)C1)c1cc(Cl)ccc1F 223094705 XUPPQJARTCYNCZ-LLVKDONJSA-N 297.757 3.311 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@H]1C[C@H]3CC[C@H]1O3)C2 241368063 MJTLELAWWQRNNF-OBUHKUQYSA-N 278.392 3.312 0 50 CGAA CSc1ccc(CN(C)C[C@@H]2CCCCO2)cc1 42364958 OMQAFWHSPRMESA-AWEZNQCLSA-N 265.422 3.409 0 50 CGAA CC(C)(C)[C@H]1CCCN(C(=O)CCc2cn[nH]c2)CC1 584900048 WJDJEKKIGYQHBB-AWEZNQCLSA-N 277.412 3.017 0 50 CGAA c1ccc([C@@H]2CCc3nnc(C4CC4)n3CC2)cc1 2100545497 SILGMKYJNDZZCR-CYBMUJFWSA-N 253.349 3.276 0 50 CGAA Cc1ccc2scc(CC(=O)N(C)c3ccnn3C)c2c1 2325745734 NEOMRAHACOLLAR-UHFFFAOYSA-N 299.399 3.149 0 50 CGAA c1cc2c(cc1CN1CCC3(CCCCO3)CC1)CCO2 895659144 TWOUJRZUXAYLJB-UHFFFAOYSA-N 287.403 3.157 0 50 CGAA CC(=O)Oc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 183789 YVOSPJKOQXSRHR-UHFFFAOYSA-N 291.253 3.142 0 50 CGAA CCc1ccc(-c2nc(-c3cccnc3)no2)cc1 238220 DWRLPYOQVSVHDE-UHFFFAOYSA-N 251.289 3.361 0 50 CGAA CCOC(=O)C1CCN(Cc2ccc(C)cc2C)CC1 239181 PCUCRCLFAMVSBO-UHFFFAOYSA-N 275.392 3.079 0 50 CGAA Cc1cccc(C[C@@H]2CC(=O)N(c3ccccc3)C2=O)c1 259349 RKDFPFBTGNWUHH-OAHLLOKOSA-N 279.339 3.117 0 50 CGAA COC(=O)[C@@]12CC[C@@](C)(c3nc4ccccc4nc31)C2(C)C 352898 GQQWPMJGKMNESK-ZWKOTPCHSA-N 296.370 3.132 0 50 CGAA biogenic C[C@H](CC(=O)NCCc1ccc(O)cc1)c1ccccc1 405520 ORUCVFUHHYXURC-CQSZACIVSA-N 283.371 3.245 0 50 CGAA COc1ccccc1CC(=O)Nc1ccccc1C 434533 OLUFOKSGDSXQLS-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA O=C1CCCc2c1[nH]c1c(Br)cccc21 448358 FEGZZTGHQHATDN-UHFFFAOYSA-N 264.122 3.449 0 50 CGAA Cc1ccccc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 451190 CLDIJTLEDDKBEI-CYBMUJFWSA-N 297.354 3.257 0 50 CGAA Cc1cc(C)n2nc(-c3ccc(Cl)cc3)nc2n1 475982 FXDOCGYZCSFGFD-UHFFFAOYSA-N 258.712 3.062 0 50 CGAA CC(=O)c1ccc(NC(=S)Nc2ccc(C)cn2)cc1 609218 RZLXJUUXHUHQBM-UHFFFAOYSA-N 285.372 3.402 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 1066405 TYPZQCYZCBVDNO-GFCCVEGCSA-N 299.326 3.130 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)NCc2ccc(F)cc2)c1 2762614 XWPAYLRNQDROHG-ZDUSSCGKSA-N 287.334 3.218 0 50 CGAA CN(CCOC(=O)c1ccccc1Cl)C(C)(C)C 2925998 DBJLJMOMUYERGF-UHFFFAOYSA-N 269.772 3.227 0 50 CGAA O=C(O)c1cc2ccc(OCCc3ccccc3)cc2[nH]1 3748724 CGMPIOLCXOIXFF-UHFFFAOYSA-N 281.311 3.488 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(O)cc1 4056303 QBFZNVBBWLCGMT-UHFFFAOYSA-N 257.289 3.043 0 50 CGAA CC(C)(C)C1CCC(OC[C@@H](O)CN2CCCC2)CC1 6493031 FJNAGZZHYAYLCT-PCKAHOCUSA-N 283.456 3.065 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C[C@@H](O)COc1ccc(Cl)cc1 6556250 VBRPHTQWMPRTIL-VNHYZAJKSA-N 297.826 3.343 0 50 CGAA CC[C@@H](NC(=O)c1sccc1Cl)C1CCOCC1 241287121 LKCIIUTXYNLXCX-LLVKDONJSA-N 287.812 3.337 0 50 CGAA Cc1nn(C)cc1NC(=S)Nc1ccc(Cl)cc1 2798904 SIMQARCSGOVFKR-UHFFFAOYSA-N 280.784 3.191 0 50 CGAA COC(=O)Cc1ccc(OCc2ccc(Cl)nc2)cc1 4051292 OITOGBNTVCCBJO-UHFFFAOYSA-N 291.734 3.030 0 50 CGAA COC(=O)C[C@H]1CCCN(Cc2ccc(F)cc2F)CC1 241144860 JTRZUQOKFBARKS-LBPRGKRZSA-N 297.345 3.130 0 50 CGAA Cc1c[nH]cc1C(=O)N(C)C1CCN(c2ccccc2)CC1 335593860 NHRPPIHPPBCISQ-UHFFFAOYSA-N 297.402 3.064 0 50 CGAA CCn1ccc2cc(CN3CC[C@@H](COC)C3)ccc21 215472491 XITFFNKQYBTQMG-OAHLLOKOSA-N 272.392 3.130 0 50 CGAA Cc1cnc(N2CC[C@@H](n3cc4ccccc4n3)C2)s1 364967982 FICIWXLSNFBFSV-CYBMUJFWSA-N 284.388 3.253 0 50 CGAA CN(C(=O)CCCOc1ccccc1)C1CCSCC1 219731505 XIPVLHYPUFACSQ-UHFFFAOYSA-N 293.432 3.200 0 50 CGAA c1ccc([C@H]2[C@H]3CC[C@@H](C3)CN2Cc2cc[nH]n2)cc1 376604135 LYQRQHXXVSSFMW-QRTARXTBSA-N 267.376 3.383 0 50 CGAA C[C@@H](CCN1CCC[C@H](c2nc[nH]n2)C1)c1ccccc1 377078956 BDVMJFFZVSMISA-HOCLYGCPSA-N 284.407 3.178 0 50 CGAA Cc1nccn1CC1CCN(Cc2ccc(Cl)o2)CC1 216172851 UDORHJWYRLIIMY-UHFFFAOYSA-N 293.798 3.350 0 50 CGAA Cc1ccc2ncccc2c1-c1nc(CO)cs1 426428908 JJJBPBNLYZCPFE-UHFFFAOYSA-N 256.330 3.159 0 50 CGAA C[C@H](O)c1cccc(-c2cccc(-c3ccnn3C)c2)n1 426484911 VAJYQEMMJSBMNK-LBPRGKRZSA-N 279.343 3.202 0 50 CGAA CNc1nnc(SCc2csc(C3CC3)n2)s1 179367722 AKPGBFIIKSAUNJ-UHFFFAOYSA-N 284.435 3.206 0 50 CGAA CC(C)c1ocnc1C(=O)N[C@@H](C)Cc1ccsc1 97515059 LZCWDSLZXMTJHR-JTQLQIEISA-N 278.377 3.221 0 50 CGAA Cc1ccc(CN2CCC[C@@H](c3ncc[nH]3)C2)s1 92071992 XUNOKTLHDXZNTA-GFCCVEGCSA-N 261.394 3.159 0 50 CGAA OCc1ccccc1-c1ccc(OCCN2CCCC2)cc1 96131109 GQCYHXBFOZPBMK-UHFFFAOYSA-N 297.398 3.321 0 50 CGAA O=C1OCCCCCCOC(=O)OCCCCCCO1 137700604 AXNXCRAQMCMOIH-UHFFFAOYSA-N 288.340 3.427 0 50 CGAA O=C(CC(=O)c1cccc(Br)c1)CC1CC1 585672367 FADITDOGEKTGNI-UHFFFAOYSA-N 281.149 3.391 0 50 CGAA CN(Cc1cc2cc(F)ccc2[nH]1)[C@@H]1CCSC1 670454845 YCKIDURHAATSEH-CYBMUJFWSA-N 264.369 3.244 0 50 CGAA Cc1nc(O)cc(CSC[C@H]2C[C@@H](OC(C)(C)C)C2)n1 1875281945 GKYHOBXEAMLDPB-BJHJDKERSA-N 296.436 3.318 0 50 CGAA C[C@H](NC(=O)N1CC[C@H]2C[C@@H]2C1)c1ccc2ccn(C)c2c1 1875304598 OUIQYYQIPOKBOM-VBNZEHGJSA-N 297.402 3.291 0 50 CGAA C[C@@H](NC(=O)CN1CCCCCC1)c1cc(F)cc(F)c1 952966157 DMJIFFOUOQUZPV-GFCCVEGCSA-N 296.361 3.018 0 50 CGAA CCO[C@H]1C[C@H](NC(=O)Nc2ccc(F)c(C3CC3)c2)C1 1775984751 HUYVHNFEMANXER-JOCQHMNTSA-N 292.354 3.392 0 50 CGAA Oc1cc(C2CC(F)(F)C2)nc(Cc2ccc(F)cc2)n1 1776003861 IQTQADXXUDCJDQ-UHFFFAOYSA-N 294.276 3.425 0 50 CGAA CC[C@H]1COCCN1Cc1cc(F)ccc1Cl 77523091 SBLGXBKFERHQSU-LBPRGKRZSA-N 257.736 3.090 0 50 CGAA Cc1nc(CN(C)C(=O)c2ccc(C(C)(C)C)s2)no1 272730606 ZRQBZAXBJWNNOU-UHFFFAOYSA-N 293.392 3.009 0 50 CGAA Cc1ccccc1[C@@H](C)c1noc(-c2nocc2C)n1 632089358 ZRHUAEAOSLVLBA-LLVKDONJSA-N 269.304 3.493 0 50 CGAA Cc1cc(NC[C@@H]2CCC(C)(C)O2)nc(-c2cccnc2)n1 302486801 YOZPMYFETMNEBJ-AWEZNQCLSA-N 298.390 3.217 0 50 CGAA Nc1cc(F)c(C(F)(F)F)cc1Br 168399536 HPYWKQKBKNKSDG-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA CCc1ncnc(N[C@@H](C)c2ncc(C)s2)c1F 218059244 FEFRUAUSYFUUQP-QMMMGPOBSA-N 266.345 3.116 0 50 CGAA CCS[C@@H]1CC[C@]1(O)CNCC1CCC(C)CC1 170591151 DTHXYFOFIHKZSV-CVSAEHQPSA-N 271.470 3.049 0 50 CGAA O=C(N[C@H]1C[C@H](c2ccccc2F)C1)c1cc(C2CC2)[nH]n1 280640009 IXGBTPRTKXLAEH-HAQNSBGRSA-N 299.349 3.102 0 50 CGAA O=C(O)c1csc(NC(=O)c2ccc(Cl)cc2)c1 191361265 SXNLHNFVTFTYCO-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA COc1ccc(OC)c(-c2ccc3ncnc(O)c3c2)c1 1506396872 YZMOFKPRRIOPAV-UHFFFAOYSA-N 282.299 3.020 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)c1cc(Cl)ccc1F)C2 1857684733 AXOLOTREPJURPQ-UHFFFAOYSA-N 290.725 3.339 0 50 CGAA Nc1c(F)cc(Br)c(F)c1Br 15444485 BRKOSTCYPCHQEI-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA O=C(C1CC1)N1CCC[C@@H](CCc2ccccc2)C1 11814541 UFYQCQRQJQKJJJ-HNNXBMFYSA-N 257.377 3.268 0 50 CGAA O=C(O)c1ccccc1Sc1ccccc1C(=O)O 5369059 BDUPKZTWQYDOGC-UHFFFAOYSA-N 274.297 3.234 0 50 CGAA O=C(O)c1c[nH]c2c(OCc3ccccc3)cccc12 12650045 UTKFPHSPQYCKBX-UHFFFAOYSA-N 267.284 3.445 0 50 CGAA CC(C)CCSc1nnc(Cc2ccccc2)c(O)n1 16622597 IWTMZURIUBMENJ-UHFFFAOYSA-N 289.404 3.306 0 50 CGAA OC[C@H](Cc1c[nH]c2ccccc12)NCc1cccc(F)c1 344316357 JXIDLMMPBUWDHH-INIZCTEOSA-N 298.361 3.000 0 50 CGAA Cc1cc(C(=O)N(CC(F)F)C2CC2)c2ccccc2n1 264391233 FSUFNXRSVLHHRM-UHFFFAOYSA-N 290.313 3.413 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)NC1CCCCC1 364681 OJCHOMCDXPZNMM-CYBMUJFWSA-N 261.365 3.211 0 50 CGAA COc1cccc(OC)c1OCCCNC1CCCC1 2845216 YXSIHCYILZAGGO-UHFFFAOYSA-N 279.380 3.005 0 50 CGAA Cc1cccc(NC(=O)c2ccc(F)cc2Cl)n1 6699103 DGNTXORERFDHLZ-UHFFFAOYSA-N 264.687 3.435 0 50 CGAA CCCOc1ccc(-c2nc3c4c(ncn3n2)CCC4)cc1 13722306 DBIMAROAUUPDGW-UHFFFAOYSA-N 294.358 3.069 0 50 CGAA CO[C@H]1CC[C@@H]1CC(=O)Nc1ccc(C2CC2)cc1 2325804803 RMPFGMPYHNKROM-HIFRSBDPSA-N 259.349 3.318 0 50 CGAA O=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 336212 NHJXVLQTZVKOKT-UHFFFAOYSA-N 250.253 3.273 0 50 CGAA CCOc1ccc(C(=O)NCc2ccccc2)cc1 29974 DLHNSKYQIGFWOB-UHFFFAOYSA-N 255.317 3.015 0 50 CGAA biogenic CC(=O)n1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 208021 GVIVEDRRSURQSE-UHFFFAOYSA-N 298.129 3.102 0 50 CGAA C[C@@H](CCCC(C)(C)O)NC1Cc2ccccc2C1 221247 MWSWVLXPCGNKDB-ZDUSSCGKSA-N 261.409 3.073 0 50 CGAA CCOC(=O)CSc1nc2ccc(OCC)cc2s1 272693 GZXGBVNNJYWYJA-UHFFFAOYSA-N 297.401 3.350 0 50 CGAA COc1c(Cl)cc(Cl)cc1CNC[C@@H]1CCCO1 360055 SYUVCJPLLLRCOY-NSHDSACASA-N 290.190 3.271 0 50 CGAA CCCCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 2830858 MHSPIEJXDVPJRF-UHFFFAOYSA-N 297.358 3.463 0 50 CGAA biogenic CCCCOCCCNC(=O)c1ccccc1Cl 2743449 UJVOQHZZEOBDOL-UHFFFAOYSA-N 269.772 3.277 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)N1C[C@@H](C)C[C@@H](C)C1 4197545 QVTVKEFYVDNCRZ-IJEWVQPXSA-N 275.392 3.349 0 50 CGAA Cc1ccccc1-c1noc([C@H](C)NC(=O)C(C)(C)C)n1 4998371 XBVZJEDYZWNCSU-NSHDSACASA-N 287.363 3.268 0 50 CGAA COc1ccc(OC)c(NC(=O)c2cc(F)cc(F)c2)c1 7971494 FBELNFSZGRLIOF-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc1 100733878 UDBIAGILKCRUNB-UHFFFAOYSA-N 292.338 3.426 0 50 CGAA CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)=O 10537071 CNTDXEOVMZDVDP-UHFFFAOYSA-N 293.754 3.149 0 50 CGAA Cc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1 8924833 BFRQKOGNZREBPR-UHFFFAOYSA-N 283.327 3.295 0 50 CGAA Cc1ccc2c(C)c(C(=O)N(C)Cc3nccn3C)oc2c1 65463461 UFAZGEFKVLMEDJ-UHFFFAOYSA-N 297.358 3.055 0 50 CGAA c1cncc(Oc2ccccc2NC[C@H]2CCOC2)c1 32558320 NDOWVVOHEHWLTO-CYBMUJFWSA-N 270.332 3.322 0 50 CGAA Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C=O 166428 DYGWMDGJMIQAFE-UHFFFAOYSA-N 284.237 3.352 0 50 CGAA CCOc1ccc(C(=O)NCc2cccc(C)c2)cc1 31107533 UYWLPYXGAWUVKB-UHFFFAOYSA-N 269.344 3.324 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)n1)C1CC=CC1 119729812 JPDRIDPPVUKNQE-UHFFFAOYSA-N 256.227 3.005 0 50 CGAA CN(CC[C@H](O)c1ccccc1)C(=O)c1cccn1C1CC1 216068531 NRYHELLCXRLYTR-KRWDZBQOSA-N 298.386 3.019 0 50 CGAA CC(=O)c1oc2ccccc2c1NC(=O)CCOC(C)C 154107971 RIVUAXURULVLLK-UHFFFAOYSA-N 289.331 3.389 0 50 CGAA CSCC(=O)N1CCC[C@@H](c2cccc(C)c2)C1 77374984 KMRRQLDEDNLVAA-CQSZACIVSA-N 263.406 3.064 0 50 CGAA CS[C@H](C)CCN(C)CCc1scnc1C 216398460 FPWNXIZDJDGJMQ-SNVBAGLBSA-N 258.456 3.067 0 50 CGAA Cc1ccccc1[C@@H](O)CNC1CCC2(CCCO2)CC1 372697476 UBTLUFLFKUOOTF-NXYGQSRBSA-N 289.419 3.110 0 50 CGAA CC(C)c1ncc(CN(C)[C@H](C)c2cccnc2)cn1 215918966 XGRYPSDKLUPQEH-CYBMUJFWSA-N 270.380 3.188 0 50 CGAA CCOC(=O)c1cc2ccc(Br)cc2cn1 72338572 AHCUGHMZPQHISH-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccncc1 227156017 DCBDXSLYDYYTBV-CPUCHLNUSA-N 296.370 3.072 0 50 CGAA COc1ccc(-c2cnn(CCC(C)C)c2)cc1CO 96135943 STMWXBBNLJSNLS-UHFFFAOYSA-N 274.364 3.097 0 50 CGAA COC(=O)c1c(Br)cccc1OC(F)(F)F 97756865 LOUWLRIEZAUWIM-UHFFFAOYSA-N 299.042 3.134 0 50 CGAA CC[C@H]1COCCN1Cc1c(C)ccc2ncccc12 244718904 LSZUFYGZCHVBTO-AWEZNQCLSA-N 270.376 3.154 0 50 CGAA C[C@H](NCCOc1ccc2c(c1)CCC2)c1nccs1 1323395521 CMHSYPNCJQVUJP-LBPRGKRZSA-N 288.416 3.361 0 50 CGAA Fc1cccc2[nH]c(CN[C@@H]3CCC[C@@H]4OCC[C@H]43)cc12 436281262 GMMSNTUVVKDUMM-MJEQTWJJSA-N 288.366 3.354 0 50 CGAA CSCC1CCN(Cc2cc(C3CC3)on2)CC1 252508500 XOGSYYJULVRACA-UHFFFAOYSA-N 266.410 3.127 0 50 CGAA CC1(COc2cccc(CNC3CCCC3)c2)COC1 299787306 UIOVJPDMOFQQRE-UHFFFAOYSA-N 275.392 3.134 0 50 CGAA COC(C)(C)C[C@H](C)NCCc1nc2ccccc2o1 584894781 SPZUCCPOGUHBJZ-LBPRGKRZSA-N 276.380 3.164 0 50 CGAA COc1ccc(C(C)=O)c2c(OC)ccc(C(C)=O)c12 670417805 HCDQPOVVCIFBNQ-UHFFFAOYSA-N 272.300 3.262 0 50 CGAA Cc1c(C(=O)N[C@H]2CCO[C@H](C)C2)oc2ccccc12 271296371 QBUUAESFWGLRMW-PWSUYJOCSA-N 273.332 3.039 0 50 CGAA Fc1ccc(CC2CCN(Cc3cncnc3)CC2)cc1 271206890 YRKBTNSNXKVYEU-UHFFFAOYSA-N 285.366 3.070 0 50 CGAA CC(C)O[C@H]1CCCN(c2ncnc3sccc23)C1 651385676 OGMVEIFNQOYJQA-NSHDSACASA-N 277.393 3.085 0 50 CGAA C[C@@H](NCCc1ccnn1C)C1(c2ccccc2)CCC1 1616035764 FTUUGPHFFUTOBC-OAHLLOKOSA-N 283.419 3.063 0 50 CGAA Cc1noc(C)c1CNC(=O)c1ccc(Cl)c(F)c1 127120694 PCOJEMBRYHAUGM-UHFFFAOYSA-N 282.702 3.014 0 50 CGAA CCC[C@H](NC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2)c1ccccc1 110681105 ITRBNPPOBCPGRW-QKPAOTATSA-N 288.391 3.147 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2ccc[nH]2)C[C@H](C(C)C)O1 1529186547 HSEJFJBNWKVHNA-UKRRQHHQSA-N 278.396 3.071 0 50 CGAA Fc1cc(Cl)cc(-c2nccn2[C@@H]2CCOC2)c1 1857728000 JANVBEAJGXMZMT-GFCCVEGCSA-N 266.703 3.304 0 50 CGAA CC(=O)c1cccc(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 246463097 FTZBYDRQVPGGMJ-DDHJSBNISA-N 269.344 3.120 0 50 CGAA CC(=O)Nc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 5171622 VOGXJOPTAMERNA-LBPRGKRZSA-N 282.343 3.136 0 50 CGAA COc1ccc(-c2cc3c(Cl)nccn3n2)cc1 13362937 ACMJCARNUGEHJF-UHFFFAOYSA-N 259.696 3.058 0 50 CGAA CCC[C@H](N1CCSC1=S)n1nnc2ccccc21 15781776 FYYPTWJZGOVDLH-GFCCVEGCSA-N 292.433 3.064 0 50 CGAA CCc1noc(C)c1C(=O)NC(C)(C)CC(C)(C)C 16602702 DLOXBMMUDJBJIZ-UHFFFAOYSA-N 266.385 3.490 0 50 CGAA CC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C 16625570 PQKGEKCYUFQQHT-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Fc1cnc(CN2CCc3[nH]c4ccccc4c3C2)c(F)c1 19145683 BYOWJZCQIVGTAD-UHFFFAOYSA-N 299.324 3.399 0 50 CGAA CC[C@@H](NC(=O)c1c(C)nsc1C)c1ccccn1 911144718 RWXWESKAHFSTTK-LLVKDONJSA-N 275.377 3.036 0 50 CGAA O=C(Nc1ncnn1-c1ccccc1)c1ccc(Cl)cc1 225795189 NLJLJIBXNCQWMS-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA CSc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 6728808 XHSFYCNMOXUNPJ-QWRGUYRKSA-N 293.388 3.238 0 50 CGAA CC[C@@H](C)[C@@H](C(=O)N(C)Cc1ccno1)c1ccccc1 1875347538 PBDXRODESGZOGS-CZUORRHYSA-N 286.375 3.463 0 50 CGAA C=CC(=O)N[C@@H]1CCCc2ccc(OC(C)C)cc21 1875366672 QMYIDZROVAPUJU-OAHLLOKOSA-N 259.349 3.153 0 50 CGAA Cc1cnc(N2C[C@@H]3C[C@H]3C2)nc1-c1ccccc1F 884591488 SNQCNJZDAVIYRQ-RYUDHWBXSA-N 269.323 3.047 0 50 CGAA Cc1cccc(C(=O)N[C@H](CC(C)(C)C)C(=O)O)c1Cl 401275353 ZYVQCKUJBYIMSH-LLVKDONJSA-N 297.782 3.268 0 50 CGAA CCCc1nc2c3c4c(sc3ncn2n1)CCCC4 2226281 BEXFEGGPGCHLRK-UHFFFAOYSA-N 272.377 3.170 0 50 CGAA O=C(O)CCc1ccc(OC(F)(F)F)c(Cl)c1 584596315 PYQMOZXFIZWXJU-UHFFFAOYSA-N 268.618 3.256 0 50 CGAA Cc1nc2c(N3C[C@H]4CCC[C@]3(C)C4)ncnc2s1 2325775551 HANOGGHNMHGWEN-IINYFYTJSA-N 274.393 3.164 0 50 CGAA Cc1cccc(OC(=O)C2(c3cccnc3)CCC2)c1 2325790898 ULFJNQWHFSFDKT-UHFFFAOYSA-N 267.328 3.417 0 50 CGAA Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 1370 CDCHDCWJMGXXRH-UHFFFAOYSA-N 294.745 3.272 0 50 CGAA fda CC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1 133042 JAXTZULECFARPH-UHFFFAOYSA-N 283.327 3.297 0 50 CGAA Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccco1 174078 MBXZUTXCRPVCBX-UHFFFAOYSA-N 294.763 3.368 0 50 CGAA O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cccs1 249375 UNGMKTXLKUCYIA-UHFFFAOYSA-N 291.756 3.341 0 50 CGAA O=C(NCc1ccco1)c1cc(F)c(F)cc1Cl 311988 HVVQAZKPSBMGSP-UHFFFAOYSA-N 271.650 3.141 0 50 CGAA CCOc1cccc(NC(=O)c2cccc(F)c2)c1 613798 PUWNIQDRSMFSGS-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA O=C(Cc1ccc(Cl)cc1)Nc1ccccc1CO 441781 IYNIERQXNHHIPZ-UHFFFAOYSA-N 275.735 3.014 0 50 CGAA O=C(COc1cccc2ccccc12)NCc1ccco1 441910 HQOXMRZSWORFFK-UHFFFAOYSA-N 281.311 3.128 0 50 CGAA C[C@@H]1S[C@@H](c2ccc(Cl)cc2Cl)NC1=O 444489 KEUDDAJTQFOMKK-RRAGMBSWSA-N 262.161 3.244 0 50 CGAA O=C(NC1CCCC1)C1CCN(Cc2cccs2)CC1 455470 GJVFSUFCDWFELG-UHFFFAOYSA-N 292.448 3.019 0 50 CGAA COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 2872309 XIIWSYCLUQIMJF-UHFFFAOYSA-N 290.146 3.275 0 50 CGAA Cc1cccc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1 4685717 KEQHWIGMNIQQKA-DZGCQCFKSA-N 261.365 3.069 0 50 CGAA CC(=O)Oc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1 4731618 VYBDPGWYACBUKL-UHFFFAOYSA-N 291.253 3.142 0 50 CGAA C[C@@H](NC(=O)C(=S)NC1CCCCC1)c1ccccc1 4808698 AYYGVUWJXPZEGG-GFCCVEGCSA-N 290.432 3.114 0 50 CGAA CCC(=O)Oc1cccc(C(=O)Nc2ccccc2OC)c1 4869855 MZYQZKDWJHIHCV-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Cc1ccc(COc2cccc(CNc3ncn[nH]3)c2)cc1 4999800 JDGXMMQQZNKCKB-UHFFFAOYSA-N 294.358 3.304 0 50 CGAA Cc1cccc(-c2noc(CNC(=O)CC(C)(C)C)n2)c1 6703680 IWEJAFHPRDFXRE-UHFFFAOYSA-N 287.363 3.097 0 50 CGAA CCN(CC)Cc1c(C)nc2ccc(OC)cc2c1O 8582853 WRSKNUYXRBOUGS-UHFFFAOYSA-N 274.364 3.099 0 50 CGAA Cc1ccc(NC(=O)COc2cc(C)ccc2Cl)nc1 9157558 UTWFCZOUNQXSTM-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA Cc1nc2c3c(C)c(C)n(-c4ccc(F)cc4)c3ncn2n1 9419147 FESQTWDKULJHGK-UHFFFAOYSA-N 295.321 3.133 0 50 CGAA Cc1cc(Cl)nc(COC(=O)c2ccoc2C)c1 225857399 NCAVGQNJDAXSNV-UHFFFAOYSA-N 265.696 3.302 0 50 CGAA CC[C@@H](C)CN1CCC(n2cc(CC(C)C)nn2)CC1 55255356 FAGFCRCADXJJFY-CQSZACIVSA-N 278.444 3.160 0 50 CGAA Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1C(=O)O 22996533 FWWCOCZDSBATDC-UHFFFAOYSA-N 258.321 3.311 0 50 CGAA COCc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 29145924 PNPPUZFUZUIFPU-CYBMUJFWSA-N 285.343 3.239 0 50 CGAA Cc1cc(CN2C[C@@H](C)Oc3c(Cl)cccc32)no1 347695609 VIAHFYLLXGXTJB-SNVBAGLBSA-N 278.739 3.424 0 50 CGAA Cc1cc(C)c(C)c(C(=O)N[C@@H](C)c2cnn(C)c2)c1C 63857205 WFQLUWLITWFPJQ-AWEZNQCLSA-N 285.391 3.145 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)c1noc2c1C[C@H](C)CC2 6523243 NAZZJSRJVBZECG-NTZNESFSSA-N 276.380 3.108 0 50 CGAA Cc1cn(-c2cccc(NC(=O)[C@H]3CC[C@H](C)C3)c2)c(O)n1 357757259 PTQDEFANZJKHII-AAEUAGOBSA-N 299.374 3.261 0 50 CGAA CCCN1CCC[C@@H]1c1nc(Cc2ccccc2)no1 361794810 BYDJOKDISHEDPV-CQSZACIVSA-N 271.364 3.207 0 50 CGAA Cc1nc(-c2cccc(NC(=O)[C@H]3CC=CCC3)c2)n[nH]1 79707782 DPAOTSWLFGJENA-LBPRGKRZSA-N 282.347 3.075 0 50 CGAA Cc1cc(N2CC(C)(C(=N)O)C2)c2cccc(F)c2n1 335391399 WTOIXBKEXOWPQD-UHFFFAOYSA-N 273.311 3.044 0 50 CGAA c1ccc(CN2CC[C@@H](Nc3ccc4cc[nH]c4n3)C2)cc1 72152151 CECSEVYSFIBBIE-MRXNPFEDSA-N 292.386 3.249 0 50 CGAA COC(C)(C)C(=O)N1CCC(Cc2cccc(F)c2)CC1 171595196 IFQMGIQUNVBOFK-UHFFFAOYSA-N 293.382 3.032 0 50 CGAA Cc1ccc(NC(=O)C(C)(C)Br)cc1 41721616 JACCVMTWPGYZMU-UHFFFAOYSA-N 256.143 3.107 0 50 CGAA O=C(O)c1ccc(CN2CC[C@@H](Nc3ccccc3)C2)cc1 455646017 RLHWBURBIHFBJX-QGZVFWFLSA-N 296.370 3.071 0 50 CGAA CCN(CCOc1ccc(C=O)cc1)Cc1ccccc1 44125647 IMAAYNVIVFBKAC-UHFFFAOYSA-N 283.371 3.400 0 50 CGAA Cc1ccc2cc(CN3C[C@H](CO)CC[C@H]3C)ccc2n1 225477950 LZWOLBONRBOICD-GDBMZVCRSA-N 284.403 3.136 0 50 CGAA Cc1noc(C)c1C(=O)N[C@@H]1CCC(C)(C)C[C@@H]1C 177636386 GADXUHKRXSEKQV-JOYOIKCWSA-N 264.369 3.236 0 50 CGAA COc1ccc(F)c(-c2ccc(CN3CCCC3)cn2)c1 97594965 VJDOFUDLVVRJSP-UHFFFAOYSA-N 286.350 3.492 0 50 CGAA CCNC(=O)Nc1ccc(-c2ccccc2O)cc1 96151106 KGALSXHAWCRAPN-UHFFFAOYSA-N 256.305 3.201 0 50 CGAA Cc1cc(Br)c(Br)c(C(=O)O)c1 145889228 JQQDDONAAILJIT-UHFFFAOYSA-N 293.942 3.218 0 50 CGAA COc1cccc(Cc2cnc([C@@H]3CCCCN3)o2)c1 96032186 WCGSUMAQJPCBNY-HNNXBMFYSA-N 272.348 3.089 0 50 CGAA Cc1ccc(-c2cccc(C(=O)N3CCCC[C@H]3CN)c2)o1 97568946 XIOMFXAESLGZGO-INIZCTEOSA-N 298.386 3.208 0 50 CGAA FC(F)(F)Cn1nc(-c2ccccn2)nc1C1CCC1 91365287 HOEGFLZNEWUSGZ-UHFFFAOYSA-N 282.269 3.170 0 50 CGAA O=C(O)c1ccc(F)cc1OCC1CCCCC1 236458449 ZMSFHHVBXCVZJK-UHFFFAOYSA-N 252.285 3.483 0 50 CGAA COCCC[C@@H]1CCCN(C(=O)c2ccc(C)cc2F)C1 91650265 CZKXNFZYCXRMFG-AWEZNQCLSA-N 293.382 3.413 0 50 CGAA O=C(O)Cc1cc(Cl)cc(OC(F)F)c1Cl 263624499 RAXQVUHOANNJBE-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA COC(=O)c1cc(OC(F)F)cc(Cl)c1Cl 263623671 JOJAAIWZCWGQJH-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA O=c1c2c(F)cccc2ncn1[C@H]1CC[C@@H]2CCC[C@@H]21 584890728 NBPKOTBVPMLYEZ-MJVIPROJSA-N 272.323 3.287 0 50 CGAA CC(C)(O)Cn1nc(-c2ccc(Cl)cc2)nc1C1CC1 670453125 ICUAAPDSMFOWKT-UHFFFAOYSA-N 291.782 3.247 0 50 CGAA C=CC(=O)N1CCC[C@@H](CCCc2ccccc2)C1 1335301308 VAZDDOKHMYRDLC-MRXNPFEDSA-N 257.377 3.434 0 50 CGAA CCn1cc(CN(C)Cc2ccc(F)cc2Cl)cn1 14187351 UYNDHTSZQIAYAD-UHFFFAOYSA-N 281.762 3.328 0 50 CGAA COc1cccc2c1CN([C@H](C)c1ccc(C(=O)O)o1)C2 629373774 OXYSPDZODYFXLS-SNVBAGLBSA-N 287.315 3.063 0 50 CGAA Clc1nc(Cl)c2c(Br)c[nH]c2n1 82046517 RDRKIEROMGAMCK-UHFFFAOYSA-N 266.913 3.027 0 50 CGAA in-vitro COc1ccc(SCCN(C)Cc2ccncc2)cc1 1560746644 JPZAIIPUPVHBGE-UHFFFAOYSA-N 288.416 3.314 0 50 CGAA Fc1cccc(C=C2CCN([C@@H]3CCOC3)CC2)c1 408523421 RMYTUHDMOIINBI-MRXNPFEDSA-N 261.340 3.094 0 50 CGAA COc1cccc(F)c1OCc1ccn(C(C)C)n1 170691802 FWTAWJNJHOYNMJ-UHFFFAOYSA-N 264.300 3.191 0 50 CGAA O=C(O)C[C@@H](NC(=O)c1ccoc1C1CC1)c1ccccc1 649239921 QHPMMWITXSTZFV-CQSZACIVSA-N 299.326 3.103 0 50 CGAA O=C1c2cccc3cccc(c23)N1Cc1ccccn1 95357999 BVWZYEVGAKQGTM-UHFFFAOYSA-N 260.296 3.395 0 50 CGAA C[C@H](CCO)CN[C@H](C)C1(c2ccccc2)CCC1 1616182502 WRLQBCQQVIXSIT-HUUCEWRRSA-N 261.409 3.105 0 50 CGAA Cc1cc(C(=O)O)nc(-c2ccc3sc(C)nc3c2)n1 1875244377 IBYZSKXSBABPSJ-UHFFFAOYSA-N 285.328 3.068 0 50 CGAA CCCc1cnc(C)nc1NCCCNc1cccnc1 1529186441 ZOWPKLPZMCVMTO-UHFFFAOYSA-N 285.395 3.047 0 50 CGAA C[C@@H](NC(=O)c1cc(F)cc(F)c1)c1ccccc1 8181611 WKFJANAHVSVLJZ-SNVBAGLBSA-N 261.271 3.456 0 50 CGAA COc1ccc(OCCOc2ccccc2C)cc1 2985393 QHLJMDDGQALHRZ-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA C[C@]12C[C@@H]1CN(C(=O)c1cc3ccccc3s1)C2 1772815678 XUPZDPIGRYJMCX-IAQYHMDHSA-N 257.358 3.383 0 50 CGAA Cc1nc2ccc(-n3ccnc3-c3ccoc3)cc2[nH]1 1772813109 WFEGJVJGYCYCFJ-UHFFFAOYSA-N 264.288 3.317 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@H](C)C2)c1C 5555538 UXHSLVFIKRXSML-NSHDSACASA-N 295.448 3.341 0 50 CGAA O=C(Cc1c(F)cccc1Cl)N1CCCCC1 13326109 SHTXHNUGKMLVPQ-UHFFFAOYSA-N 255.720 3.034 0 50 CGAA COc1cccc2c1OC[C@@H](NCc1ccc(C)cc1)C2 15063740 AWROGUBVSNSTLG-INIZCTEOSA-N 283.371 3.097 0 50 CGAA NC(=O)c1c(F)cccc1N1CCCCCCCC1 894089159 LWQYIKSVTNBCMB-UHFFFAOYSA-N 264.344 3.085 0 50 CGAA Cc1cccc2nc(N3CC[C@H](CCN(C)C)C3)sc12 895326322 ZAVOTNVYXAXOSV-ZDUSSCGKSA-N 289.448 3.383 0 50 CGAA CC(C)(C)c1csc(CN2CC[C@@H](O)CC23CCC3)n1 420992925 LKDYISYCVDGYKB-GFCCVEGCSA-N 294.464 3.320 0 50 CGAA O=C1C[C@](O)(C(F)(F)F)Oc2c1ccc1ccccc21 62389 MJJKQQXGJLQESS-CYBMUJFWSA-N 282.217 3.056 0 50 CGAA C/C(Cl)=C/Cn1cc(CN[C@@H](C)c2ccccc2)nn1 2325761817 DRTFZBHABFGQOR-FSBNRTBOSA-N 290.798 3.272 0 50 CGAA c1cc(O[C@H]2CCCCO2)ccc1O[C@H]1CCCCO1 401307 RMWYEXHGOAQKOS-HOTGVXAUSA-N 278.348 3.497 0 50 CGAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1 49257 GRJSHNJANCFLIS-GHMZBOCLSA-N 287.812 3.007 0 50 CGAA Cc1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C 144643 OILGYNSXQFCNHG-UHFFFAOYSA-N 288.347 3.262 0 50 CGAA C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1 318331 GDAVECVUNPFRFG-GFCCVEGCSA-N 257.308 3.246 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NC(C)(C)C)cc1 382520 SDJLPBUXGLBUJE-LLVKDONJSA-N 251.395 3.390 0 50 CGAA COC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12 391545 YIYKDWUMHKFUKE-AQFXKWCLSA-N 264.324 3.457 0 50 CGAA CCOc1ccccc1C(=O)NCc1ccc(C)cc1 473249 MRMRZCUMKKNWSW-UHFFFAOYSA-N 269.344 3.324 0 50 CGAA CCc1ccc(C(=O)COC(=O)c2ccccc2OC)cc1 482450 WJGWFJMAXDMFFM-UHFFFAOYSA-N 298.338 3.297 0 50 CGAA Cc1ccc(-n2cc(C=O)c(-c3cccnc3)n2)cc1 732191 UYHLZAZTGZXUJJ-UHFFFAOYSA-N 263.300 3.055 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)COc1ccccc1Cl 999736 KIMIAPVLABVEQV-YPMHNXCESA-N 281.783 3.414 0 50 CGAA COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1 1432524 CLGZXCPIPUTMMX-UHFFFAOYSA-N 285.130 3.025 0 50 CGAA Cc1cc(F)cc(-c2ccc(CN(C)C)cc2CO)c1 2356140681 OICWWAZQPRFABD-UHFFFAOYSA-N 273.351 3.355 0 50 CGAA Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 2436843 LWUBNVZXNNYSRO-UHFFFAOYSA-N 295.386 3.349 0 50 CGAA Cc1ccccc1C(=O)O[C@@H](C)CN1CCCCC1 4552905 YQJJKSJSNOGUJF-AWEZNQCLSA-N 261.365 3.026 0 50 CGAA COc1ccc(CCN[C@@H]2CCc3ccccc3C2)cc1 4989420 UIAIHSBNAKWFOI-GOSISDBHSA-N 281.399 3.385 0 50 CGAA CC(C)(C)Nc1nc(Cl)nc(NC2CCCCC2)n1 6660789 JHGXMCKLWVCQEH-UHFFFAOYSA-N 283.807 3.480 0 50 CGAA N#CN(Cc1nc(-c2ccccc2)no1)c1ccc(F)cc1 225643819 HLTAUEKANFNJTG-UHFFFAOYSA-N 294.289 3.363 0 50 CGAA Cc1ccccc1-c1nc(Cn2ccnc2)c(C)o1 67714142 UAPVCJNUWKSBNZ-UHFFFAOYSA-N 253.305 3.203 0 50 CGAA Cc1cnc(N[C@H](c2ccccn2)C(C)C)nc1N(C)C 65382399 XGFPRCMJNBFRCG-AWEZNQCLSA-N 285.395 3.055 0 50 CGAA O=C(NOCc1ccccc1)c1ccc(Cl)cc1 2798402 PNKOSOQJFJTGGO-UHFFFAOYSA-N 261.708 3.202 0 50 CGAA CCCc1cc(C(=O)N2CC(c3ccccn3)C2)cs1 72150122 IVIGKODUJLGHHJ-UHFFFAOYSA-N 286.400 3.335 0 50 CGAA CCc1nccc(CN2CC[C@@H]2c2ccc(F)cc2)n1 215299207 DEXYYNJDSQHBGQ-OAHLLOKOSA-N 271.339 3.125 0 50 CGAA COc1nc(C(=O)N(C)CCC2CC2)cc2ccccc12 153969670 AABKLOLRKKHFKU-UHFFFAOYSA-N 284.359 3.116 0 50 CGAA COc1ccc(F)cc1CN1CCCC[C@@H]1CCN(C)C 72478104 RUSDFLOLONPXRP-MRXNPFEDSA-N 294.414 3.141 0 50 CGAA COc1cccc(C)c1NC(=O)c1cnn2c1C[C@H](C)CC2 335449793 PXEXLBGWEKDJBN-LLVKDONJSA-N 299.374 3.035 0 50 CGAA O=C(NN1CCCCC1)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 128605258 ACNIAUVWSBSLNP-RRFJBIMHSA-N 264.413 3.110 0 50 CGAA C[C@H]1CC[C@](C)(/C=C/c2nc(-c3nc[nH]n3)no2)C1(C)C 333932685 GZFJEWMRNGCEAS-WHMWMOPMSA-N 287.367 3.330 0 50 CGAA Cc1c(-c2nc([C@H]3CCOC3)no2)n(C)c2ccccc12 96139168 KJUQYFHXPVKAMU-NSHDSACASA-N 283.331 3.041 0 50 CGAA CC(C)c1nccn1[C@H](C)C(=O)N1Cc2ccccc2C1 95498959 XVTOZAKQOKFEPP-CYBMUJFWSA-N 283.375 3.110 0 50 CGAA COC(=O)c1ccc(F)c(-c2cccc(C(C)=O)c2)c1 97757188 HCKSRSRCKPBHIE-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA Cc1nnc(-c2ccccc2CCc2c(C)n[nH]c2C)o1 91745513 VFMQINXXQSYRPU-UHFFFAOYSA-N 282.347 3.170 0 50 CGAA Cc1n[nH]c(CN2CCC[C@H]2c2nccs2)c1Cl 97759364 CTIWWJGKBXLUFN-JTQLQIEISA-N 282.800 3.165 0 50 CGAA CCc1oc2ccccc2c1C(=O)NCC1CCOCC1 179401776 FFCRMMVDZBXDDH-UHFFFAOYSA-N 287.359 3.152 0 50 CGAA c1csc(CN2CC3(CCOCC3)[C@H]2C2CC2)c1 293547306 DNFSRJVDARGZCA-CQSZACIVSA-N 263.406 3.139 0 50 CGAA CN1[C@H]2CC[C@H]1CN(Cc1ccc(Cl)cc1F)CC2 239672497 BTJQXMUFCUVANK-KBPBESRZSA-N 282.790 3.148 0 50 CGAA CC[C@H](C(=O)NC1(c2ccc(Cl)cc2)CC1)N(C)CC 952967899 DCMULIKBRROZNG-CQSZACIVSA-N 294.826 3.176 0 50 CGAA CN1CCN(C(=O)c2ccc(C3CCC3)cc2)CC1(C)C 556804501 SXRKNWFOEFBVTH-UHFFFAOYSA-N 286.419 3.120 0 50 CGAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1CCc2cccnc21 585122589 DEITXTXAOJHDAW-TUUVXOQKSA-N 284.403 3.054 0 50 CGAA CCSC[C@@H](C)N(C)CCn1cnc2ccccc21 1857670327 IBCXSYVIZXKDIE-CYBMUJFWSA-N 277.437 3.110 0 50 CGAA Cc1c(Cl)cncc1NC(=O)N1CCC[C@@H]2C[C@@H]21 653479028 BJJHHWNGJGGSNX-SKDRFNHKSA-N 265.744 3.060 0 50 CGAA Cc1cc(Br)c(N)cc1Br 34742228 VJCBGDVYZBLGFL-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA in-vitro COc1ccc(OC)c([C@H](C)NC(=O)Cc2ccccc2)c1 5662451 RYPBEDMZCKEKLN-ZDUSSCGKSA-N 299.370 3.124 0 50 CGAA CCC(=O)Nc1ccc(OC(=O)c2ccccc2F)cc1 12137959 HRDUSVROMXGLTJ-UHFFFAOYSA-N 287.290 3.393 0 50 CGAA Cc1cc(NC(=O)c2ccncc2)c2cc(F)cc(F)c2n1 12324758 IPZAPOUAPJYVMC-UHFFFAOYSA-N 299.280 3.469 0 50 CGAA O=c1[nH]c(SCc2ccccc2)nc2ccccc12 17779741 UGTCWCXNSKYVOL-UHFFFAOYSA-N 268.341 3.215 0 50 CGAA CCOC(=O)c1c(N)sc(C)c1-c1ccccc1 66483 SXONDAWSQJWZEO-UHFFFAOYSA-N 261.346 3.482 0 50 CGAA in-vitro O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](C2CCOCC2)C1 335895659 ILELYEZXZDBFQX-INIZCTEOSA-N 298.386 3.057 0 50 CGAA CC(C)c1ccc(C(=O)N[C@H](C)CCC(=O)O)cc1Cl 263551778 WTNXRMLHJGBGDR-SNVBAGLBSA-N 297.782 3.447 0 50 CGAA c1cc2ccnc(N3CCC[C@H]3[C@H]3CCCOC3)c2cn1 1875275759 INNCRYGYFCTAAQ-HOCLYGCPSA-N 283.375 3.025 0 50 CGAA c1cc(Cc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)ccn1 1875384162 DBVKVVYHWMFORN-WIYYLYMNSA-N 294.398 3.145 0 50 CGAA C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)C1CCCCCCC1 263507642 MMBLZSBLQXEDOA-OCCSQVGLSA-N 281.396 3.059 0 50 CGAA c1nc(N[C@@H]2CC[C@H]3C[C@H]3C2)cc(N2CCCCC2)n1 645396395 AXWROKJAJGWSDJ-MELADBBJSA-N 272.396 3.067 0 50 CGAA COc1ccc(CN2CCN(c3ccccc3)CC2)cc1 12629714 BPNDZLBYRMRLEF-UHFFFAOYSA-N 282.387 3.017 0 50 CGAA Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1 205057 OQPXWXNHOKPRTE-UHFFFAOYSA-N 254.211 3.044 0 50 CGAA Cc1sc2nc(SC(C)C)nc(N)c2c1C 250018 RLMSXADPWFACKT-UHFFFAOYSA-N 253.396 3.391 0 50 CGAA O=C(NCc1ccccn1)Nc1cccc(Cl)c1 253754 CONGVSIUCCCFKA-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA Nc1ccc2c(c1)C(=O)c1cc(Br)ccc1-2 409312 RXQGYCZVNFMPJO-UHFFFAOYSA-N 274.117 3.243 0 50 CGAA Cc1ccc(O)c(NC(=O)CSc2ccccc2)c1 468043 LOLNEVGEQWYSTC-UHFFFAOYSA-N 273.357 3.431 0 50 CGAA C[C@H]1CCc2nc(NC(=O)c3ccco3)sc2C1 619111 SOZLXNBXSKYFRJ-QMMMGPOBSA-N 262.334 3.113 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1 3607227 HJFNVOQNLNIDIF-LBPRGKRZSA-N 299.326 3.130 0 50 CGAA CN(C(=O)c1cc(-c2ccc(O)cc2)on1)c1ccccc1 3907747 JPWOSBWEYQDHDM-UHFFFAOYSA-N 294.310 3.324 0 50 CGAA CCc1ccccc1NC(=O)Cn1cnc2ccccc21 6704074 LTFUUOHZEFGLEU-UHFFFAOYSA-N 279.343 3.237 0 50 CGAA Cc1cccc(-c2noc(-c3cccc(N)c3)n2)c1 8701876 FPARUHCFXJLAHI-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA Cc1ccc([C@H](C)NS(=O)(=O)c2ccccc2)c(C)c1 370869 BKFLCURLCJBONK-AWEZNQCLSA-N 289.400 3.343 0 50 CGAA CN(CCCn1ccnc1)Cc1cccc2c1OC(C)(C)C2 225678922 KTCWDCIXYNALET-UHFFFAOYSA-N 299.418 3.119 0 50 CGAA CC(C)=CCN(CCCn1ccnc1)Cc1ccncc1 55358790 NFTRCXUCXCXOJQ-UHFFFAOYSA-N 284.407 3.137 0 50 CGAA CC(C)Cc1noc(-c2ccc(N3C[C@H]4CC[C@H]3C4)nc2)n1 101804061 ZHCSYKSHUFLZIX-JSGCOSHPSA-N 298.390 3.319 0 50 CGAA Cc1cc(C)n(-c2ccc(OC[C@@H]3CCCO3)cc2)n1 419120340 QEVMDIDAHRAMHM-INIZCTEOSA-N 272.348 3.047 0 50 CGAA c1ccc(Cn2nc(C3CCOCC3)nc2C2CCC2)cc1 102546612 ZRHMUBQBZIPRKL-UHFFFAOYSA-N 297.402 3.488 0 50 CGAA Fc1ccc(I)c(Cl)c1F 66318909 HIEAQOVWDAYTEU-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA CCCC[C@@H](CO)N[C@@H](C)CCc1ccc(OC)cc1 32551009 DJAQQGSUEOJESA-HOCLYGCPSA-N 279.424 3.157 0 50 CGAA COc1cc(C(C)=O)ccc1O[C@H](C)c1nnc(C)s1 252500440 SVSFLOOAJMBWLM-SECBINFHSA-N 292.360 3.198 0 50 CGAA O=C(c1ccoc1)N1CCCC[C@H]1c1ccccn1 215833690 AFKIVJQDOIQFJF-AWEZNQCLSA-N 256.305 3.042 0 50 CGAA CC1(C)CCCC[C@H]1NCCOc1cccc(C(=O)O)c1 232767422 XGUSFFSHCBRZRI-OAHLLOKOSA-N 291.391 3.322 0 50 CGAA CCCn1ccnc1-c1nccn1Cc1cccs1 71756820 GTLGQDHJKPTUGL-UHFFFAOYSA-N 272.377 3.266 0 50 CGAA O[C@H](CCc1ccccc1)C1CCN(c2ccncc2)CC1 77375132 UCWCRENWYWHGJT-LJQANCHMSA-N 296.414 3.292 0 50 CGAA CNc1ccc(NC(=O)c2c(C)cc(C)cc2C)cn1 259011026 HZRLAQBOHAVLKA-UHFFFAOYSA-N 269.348 3.301 0 50 CGAA COC[C@@H]1CCN(Cc2ccc(OC3CCCC3)cc2)C1 216060314 FMEKCVOMVQCNCF-MRXNPFEDSA-N 289.419 3.476 0 50 CGAA c1ccc2c(c1)CCC[C@]21C[C@@H]1CNCc1cc[nH]c1 366115798 UNJUCVMHKSBPPP-SJLPKXTDSA-N 266.388 3.399 0 50 CGAA CCO[C@H](c1ccc(C)cc1)c1noc(-c2cc(C)[nH]n2)n1 357669871 VSNKJWKRIUCFLR-CQSZACIVSA-N 298.346 3.202 0 50 CGAA CCCc1ccc(C(=O)N2CCC[C@H](N(C)C)CC2)cc1 72153643 MWEGLVSBERTJOX-KRWDZBQOSA-N 288.435 3.195 0 50 CGAA COCC[C@@H]1CCCCN1C(=O)CSc1ccccc1 219184127 GLFMCHRXGAUSJN-AWEZNQCLSA-N 293.432 3.196 0 50 CGAA Cc1nc(O)cc(C2CCN(C[C@H]3CC=CCC3)CC2)n1 72162427 PHCOWWWDDJBPFV-AWEZNQCLSA-N 287.407 3.026 0 50 CGAA COc1ccc(-c2cc(N(C)Cc3cc(C)no3)n[nH]2)cc1 172665307 SJZRULWCTARCDD-UHFFFAOYSA-N 298.346 3.018 0 50 CGAA CC(C)c1csc(C(=O)N(C)C2CCSCC2)n1 222697266 ZGMXUPQECZOGRC-UHFFFAOYSA-N 284.450 3.234 0 50 CGAA C[C@@H](O)c1cccc(-c2ccc3c(c2)OC(F)(F)O3)n1 426510907 XNPAMOUBRVTUFF-MRVPVSSYSA-N 279.242 3.123 0 50 CGAA Cc1nnc(-c2cccc(C[C@@H]3CCCO3)c2)s1 91391390 OMAQGNJJLZAHHT-ZDUSSCGKSA-N 260.362 3.235 0 50 CGAA C[C@H](c1ccccn1)N(C)Cc1cc(-c2ccncc2)no1 244763999 OZKSJMMWZNGAIN-CYBMUJFWSA-N 294.358 3.325 0 50 CGAA O=Cc1scc(-c2ccc(F)cc2)c1C(=O)O 2325904046 KBYYNBZQGZTKFI-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA O[C@@H]1CC[C@H]1N(Cc1ccccc1)Cc1ccccc1 601012553 KZHPUOOVICRESI-QZTJIDSGSA-N 267.372 3.212 0 50 CGAA Cc1nc(N[C@H]2CCC[C@H](CO)C2)c2c(C)csc2n1 298156801 DDGHWXIPEIYWAU-RYUDHWBXSA-N 291.420 3.271 0 50 CGAA Cc1cccc(NC(=O)N2CCC[C@@H]2Cn2cccn2)c1C 299783673 WVFCROOYCSHSOG-OAHLLOKOSA-N 298.390 3.196 0 50 CGAA CN(CCC[C@H]1CCCO1)C(=O)Nc1ccccc1 299775890 LCGYLIJXJQKIOT-AWEZNQCLSA-N 262.353 3.110 0 50 CGAA COc1ccc(-c2ccc(F)cc2C=O)cc1C=O 725242444 GAFYWFZRTKCSOZ-UHFFFAOYSA-N 258.248 3.126 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@@H]1CCOC1 584887700 WZCVTVQTXVEQEZ-GFCCVEGCSA-N 278.783 3.051 0 50 CGAA C[C@@H](O)CCC=C1CCN(C(=O)OC(C)(C)C)CC1 665887189 PUKXKFVJTFXXOT-GFCCVEGCSA-N 269.385 3.105 0 50 CGAA Cc1csc(CN(C)C(=O)[C@H]2CCc3ccccc32)n1 584886264 HMGGTIGRXFQBRS-AWEZNQCLSA-N 286.400 3.140 0 50 CGAA Cc1cc(C)n2ncc(CN[C@@H](C)C3=CCCCC3)c2n1 952990957 KMZZRQTYFKJXIC-AWEZNQCLSA-N 284.407 3.325 0 50 CGAA O=C(Nc1ccc(O)cc1)Nc1ccc(Cl)cn1 191004334 FGUNIDRVMSWORO-UHFFFAOYSA-N 263.684 3.085 0 50 CGAA CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c21 1615058568 QZPYHNSZONYHBA-INIZCTEOSA-N 278.355 3.367 0 50 CGAA c1ccc2cc(CNC3(c4ncon4)CC3)ccc2c1 1616034729 SMKBUNFDCCWVEA-UHFFFAOYSA-N 265.316 3.002 0 50 CGAA Cc1cc(C)n(C[C@@H](C)NCCSc2ccccc2)n1 1506424293 INOAVRWUPRBSPO-CQSZACIVSA-N 289.448 3.270 0 50 CGAA CCCN1CCC[C@H](n2ccnc2-c2cnsc2)C1 1857674007 WXXFPAWWIHETQO-ZDUSSCGKSA-N 276.409 3.054 0 50 CGAA C[C@H](NC(=O)c1cc(Cl)ccc1Cl)[C@H]1CCCO1 12383314 WFAGSUOYMAWPOD-QPUJVOFHSA-N 288.174 3.291 0 50 CGAA CCC(CC)C(=O)NC1CCN(Cc2ccccc2)CC1 16603834 XXEASWSZJCUJEC-UHFFFAOYSA-N 288.435 3.203 0 50 CGAA CCOC(=O)/C=C(\C)Nc1ccc(SC)cc1 16955157 REKVBWTZUVXRFV-MDZDMXLPSA-N 251.351 3.287 0 50 CGAA COc1ccc(-n2ccnc2-c2coc(C(C)C)n2)cn1 1857704768 FKLOSWXQCDMVQC-UHFFFAOYSA-N 284.319 3.054 0 50 CGAA CCC[C@H](C)Nc1ncnc2sc3c(c12)CCN(C)C3 205365862 HTUNBARMIQPVPM-JTQLQIEISA-N 290.436 3.280 0 50 CGAA Cc1cc(NC(=O)C2(c3ccccc3)CC2)ccc1C(=O)O 237794377 ATVQITZXXSVALD-UHFFFAOYSA-N 295.338 3.364 0 50 CGAA CC(C)[C@H](C)NC(=O)c1cccc([C@@H]2CCCN(C)C2)c1 856728423 SCEJYQDITYENBE-WMLDXEAASA-N 288.435 3.270 0 50 CGAA Cc1ccc2sc(CNc3nc(C)ns3)nc2c1 874435480 UYZKZNMUSVIQGE-UHFFFAOYSA-N 276.390 3.377 0 50 CGAA O=C(Cc1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1 12507985 LODYJWJZWUCAIZ-UHFFFAOYSA-N 285.734 3.398 0 50 CGAA CN(C)C1(CNc2ncccc2Cl)CCCCC1 531534407 XVAQYODHUZLHQD-UHFFFAOYSA-N 267.804 3.411 0 50 CGAA CCc1ncc(CNCc2ccc(OC(C)C)cc2)o1 449607635 BSJHKQPNMTVOIT-UHFFFAOYSA-N 274.364 3.314 0 50 CGAA Cc1ccccc1[C@@H](C)NC1=NC[C@@H]2CC[C@@H](C)CN12 2325864634 UOBJFKDTGJRHFG-YUELXQCFSA-N 271.408 3.116 0 50 CGAA CN(C)C(=O)c1ccccc1OCCCC(C)(F)F 902284331 PQYASUQJCMLNIS-UHFFFAOYSA-N 271.307 3.203 0 50 CGAA O=C(Oc1ccc2oc(=O)sc2c1)c1ccccc1F 90218 PXVLCFQXIMMCOL-UHFFFAOYSA-N 290.271 3.213 0 50 CGAA biogenic COc1ccc(NC(=O)c2ccc(C)cc2)c(OC)c1 101530 AGWCBNJDPXUGEN-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2F)cc1 119715 DRCXONFFDWGIAM-NSHDSACASA-N 289.306 3.240 0 50 CGAA O=S(=O)(C1=Cc2ccccc2C1)c1ccccc1 339622 GXLDAYWPXVHBDG-UHFFFAOYSA-N 256.326 3.058 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1ccccc1 340529 PNYMUYWIOOASLZ-UHFFFAOYSA-N 261.346 3.050 0 50 CGAA Cc1cc(C)cc(NC(=S)NC(=O)c2cccs2)c1 457173 LYVGYWHLVDXHEE-UHFFFAOYSA-N 290.413 3.492 0 50 CGAA CSc1ccccc1NC(=S)NCc1ccco1 621545 AHUFYNUFUDWMDK-UHFFFAOYSA-N 278.402 3.488 0 50 CGAA CCCCNCCCOc1cccc(OCC)c1 3461587 PWCQIRNOOVGWQV-UHFFFAOYSA-N 251.370 3.244 0 50 CGAA OCc1ccccc1C1(O)c2ccccc2-c2ccccc21 4759895 XNBONXYQRQYUID-UHFFFAOYSA-N 288.346 3.444 0 50 CGAA COc1c(C)cccc1C(=O)Nc1ccc2c(c1)OCCO2 4842564 ANTBHQYEZGHZBD-UHFFFAOYSA-N 299.326 3.027 0 50 CGAA COc1ccccc1CNC(=O)c1cccc(OC(C)C)c1 4843335 LHMBBXBVRDRVCQ-UHFFFAOYSA-N 299.370 3.412 0 50 CGAA CCNCc1ccc(OCCc2ccccc2)c(OC)c1 6698021 WNCVXENCEVEWPC-UHFFFAOYSA-N 285.387 3.426 0 50 CGAA C[C@H](NC(=O)c1nc(-c2ccccc2)no1)c1ccccc1 6747071 QEQOYZCACFVJAC-LBPRGKRZSA-N 293.326 3.228 0 50 CGAA Cc1nc(C)n(Cc2nc(-c3ccccc3C)oc2C)n1 67805072 FDIFPJMKACSKGO-UHFFFAOYSA-N 282.347 3.215 0 50 CGAA Cc1nc2ccc(Br)cc2c(O)c1CN(C)C 8663767 GFWNVHFCYQSSIU-UHFFFAOYSA-N 295.180 3.073 0 50 CGAA C[C@H](NCCc1cn[nH]c1)c1cc2cccc(F)c2o1 459431589 MCGLWVYZVNJAMM-JTQLQIEISA-N 273.311 3.188 0 50 CGAA CCOC1CC(C(=O)N2CCC(c3ccccc3)CC2)C1 345136935 BLUNSLIUTOUTQP-UHFFFAOYSA-N 287.403 3.208 0 50 CGAA Cc1noc(-c2ccccc2NC(=O)c2ccccc2F)n1 22458232 QAYJILGLODVJGY-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CCc1cccs1 250079871 HTPWWJPNKGMWPK-YUTCNCBUSA-N 279.405 3.008 0 50 CGAA CC(C)c1ccc(C(=O)N2CC[C@@H](C3CC3)C2)cn1 334410549 JUVCUIQKCRKGHB-CQSZACIVSA-N 258.365 3.077 0 50 CGAA CC(C)(C)c1nc(NCCCn2cnc3ccccc32)no1 130933301 DBMWRKXXGITBFB-UHFFFAOYSA-N 299.378 3.219 0 50 CGAA COc1ccccc1[C@@H]1CC[C@H](C)CN1C(=O)c1cn[nH]c1 286994007 OOYLECLEDHDNAA-WFASDCNBSA-N 299.374 3.032 0 50 CGAA O=C(c1cc(C(F)F)[nH]n1)N1CC[C@H]1c1ccc(F)cc1 426552108 SXYWXDMSJDDPRZ-LBPRGKRZSA-N 295.264 3.074 0 50 CGAA COc1ccc(F)cc1-c1ccc(C(=O)N2CCCC2)o1 96138870 CSOPSVBAKRCVPK-UHFFFAOYSA-N 289.306 3.330 0 50 CGAA Oc1cc2cn([C@@H]3CCCCO3)nc2cc1Br 95743124 NQZSGBCLGLWIDU-LBPRGKRZSA-N 297.152 3.204 0 50 CGAA CC(C)[C@@H]1CN(Cc2ccc(F)c(Cl)c2)C[C@H]1N(C)C 91662947 MAPXWUIZSCPOOF-XJKSGUPXSA-N 298.833 3.497 0 50 CGAA Cc1ccc(C[n+]2cnn(Cc3ccc(Cl)cc3)c2)cc1 230519330 SMUKJQKXWSGXRU-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA CCOCC1(CNC(=O)c2ccc(F)cc2Cl)CCC1 534587001 TWCCVJCSKTWOIH-UHFFFAOYSA-N 299.773 3.416 0 50 CGAA CCc1cccn2c(=O)c(CC(C)C)c(Cl)nc12 725245703 XNHXKWUHDBQCSY-UHFFFAOYSA-N 264.756 3.109 0 50 CGAA Nc1c(C(F)(F)F)ccc2c1cnn2[C@@H]1CCCCO1 575629799 TWVPZBHZEXXTDN-NSHDSACASA-N 285.269 3.336 0 50 CGAA Cc1cc2cc(NC(=O)[C@H]3CCCN(C)C3)ccc2o1 823770333 YRQDRWCMCBAESV-LBPRGKRZSA-N 272.348 3.022 0 50 CGAA CN(CCN(C)C1CCCC1)C(=O)c1cccc2cc[nH]c12 584887301 CRJIFKOTVCJXQV-UHFFFAOYSA-N 299.418 3.114 0 50 CGAA O=C(NCC1CCOCC1)Nc1cccc2ccsc12 408513637 ZAYCMOGPPFBUOC-UHFFFAOYSA-N 290.388 3.449 0 50 CGAA O=C(NCc1ccc2occc2c1)N[C@@H]1C[C@H]1C1CCC1 661340063 HSXWCGMJDMKNQD-LSDHHAIUSA-N 284.359 3.421 0 50 CGAA Cc1ncoc1-c1noc(CCCOCc2ccccc2)n1 585120320 HKJGEEMWADQAFN-UHFFFAOYSA-N 299.330 3.182 0 50 CGAA CCc1nc(SCC2([C@@H]3CCCCO3)CCC2)n[nH]1 1643621722 NLVMWQYPKXYCAM-NSHDSACASA-N 281.425 3.199 0 50 CGAA O=C(/C=C/c1ccccc1Cl)Nc1nccs1 64183 ZARRMCGVKZGEFH-AATRIKPKSA-N 264.737 3.448 0 50 CGAA CCOc1ccc(CN2CC(Oc3ccc(C)cc3)C2)cn1 1529114991 WXMHJERAGNCNCU-UHFFFAOYSA-N 298.386 3.052 0 50 CGAA CCc1c(C)noc1NC(=O)[C@H]1CCc2ccccc21 1529100699 WIVZMASVXZENJJ-AWEZNQCLSA-N 270.332 3.214 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)c2ccc(C)o2)cc1 13329554 DYFWMPRLIQCESY-GFCCVEGCSA-N 273.332 3.478 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2ccc(F)cc2F)cc1 16579835 ZKHZIYPYLQPVQN-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA Cc1ccccc1CN1CCN(C[C@H]2CC=CCC2)CC1 19361664 NGBBBABDNNOQAO-SFHVURJKSA-N 284.447 3.469 0 50 CGAA COc1ccccc1C1CCN(c2nncc(C)c2C)CC1 1857675457 YTZKEBPSEVMHDD-UHFFFAOYSA-N 297.402 3.486 0 50 CGAA COc1cc2c(cc1-c1nccn1C1CCOCC1)CCC2 1857730132 YYTMTBGJZZIKBN-UHFFFAOYSA-N 298.386 3.399 0 50 CGAA O=C(O)CCCN1CCC[C@H]1Cc1ccccc1Cl 116369434 WWMORONLYTZOOV-ZDUSSCGKSA-N 281.783 3.212 0 50 CGAA COc1nc2ccccc2cc1-c1c(C)nn2ncccc12 1875241001 KMMSZPOQZZRXOS-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA CC(C)c1ccc2ncnc(N3CC(n4cccn4)C3)c2c1 663570849 OLJDXACHTKESBX-UHFFFAOYSA-N 293.374 3.011 0 50 CGAA O=C(c1ccc(F)cc1Cl)N1CCCCCC1 6741875 NCJPXELQTYKMSY-UHFFFAOYSA-N 255.720 3.495 0 50 CGAA O=C(c1ccc2c(n1)CCC2)N1CC[C@@H](c2ccccc2)C1 1875275918 NYWFNEAFWWGJST-MRXNPFEDSA-N 292.382 3.200 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1CC(C2CCC2)C1 1875257767 WFODKHXIBMUHDX-UHFFFAOYSA-N 279.771 3.307 0 50 CGAA Cc1ccc2cc(C(=O)N[C@H]3CCCOCC3)ccc2c1 1875293544 UQKFAFMAXOGCCT-KRWDZBQOSA-N 283.371 3.447 0 50 CGAA C=CC(=O)N1CCCCC[C@H]1C[C@H](O)c1ccccc1 1875375218 VMRSBMSNEWFTDE-HOTGVXAUSA-N 273.376 3.067 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@H]1CC(Cc2ccccc2)=NO1 1875358616 CFJBTCHQRBGPCA-MRXNPFEDSA-N 298.317 3.152 0 50 CGAA CC1(C)CCC[C@](O)(CNCc2nccn2C2CC2)CC1 895699313 LOXUHYFBKYEUHB-QGZVFWFLSA-N 291.439 3.029 0 50 CGAA CS[C@@H]1CCCC[C@H]1N[C@H]1CCCc2c1cnn2C 300412442 TVRLPQZGCRSWMH-GZBFAFLISA-N 279.453 3.061 0 50 CGAA Cc1nn(C)c(C(=O)O)c1-c1ccc(CC(C)C)cc1 534660390 NGLRVXNVPURLIT-UHFFFAOYSA-N 272.348 3.292 0 50 CGAA CC(C)c1nnc(CN2CCC[C@H]2c2cccnc2)s1 450630507 WITUADFASLGDMK-ZDUSSCGKSA-N 288.420 3.394 0 50 CGAA C[C@H](N[C@H]1CCCn2ccnc21)c1ccc(F)cc1F 655684843 YXHNZHPTHLVMBS-HZMBPMFUSA-N 277.318 3.347 0 50 CGAA Cc1cccc(Cn2nc(C)cc2NC(=O)c2ccco2)c1 1432095 BKBXBDHDXGKFJN-UHFFFAOYSA-N 295.342 3.394 0 50 CGAA Cc1csc(CN2C[C@@H](C(=O)O)CCC23CCCC3)n1 2325792731 INFDZVOBSSKLPH-LBPRGKRZSA-N 294.420 3.061 0 50 CGAA CCN(CC)c1ccc(C(=O)NCc2ccco2)cc1 60758 WFNGUKUIRQYNOU-UHFFFAOYSA-N 272.348 3.056 0 50 CGAA O=S(=O)(Nc1cccc(F)c1)c1ccc(Cl)cc1 197532 TTWYEAXZVZZQJW-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA COc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1 288237 LWLNPOBEXBOOGH-MRXNPFEDSA-N 281.355 3.325 0 50 CGAA CC(C)c1ccc(C(=O)NCc2ccncc2)cc1 476346 NTWYCIMIUPABAE-UHFFFAOYSA-N 254.333 3.135 0 50 CGAA CCc1cccc(OCCCCNCCCOC)c1 3003352 LHTCYYGJPZPGMG-UHFFFAOYSA-N 265.397 3.034 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)on2)c1 3908429 TYEJLQUSJLTVLU-UHFFFAOYSA-N 296.282 3.390 0 50 CGAA CC(=O)c1c(C)n(CC(=O)NC2CCCC2)c2ccccc12 4384755 DRVZAHMMMDFCJG-UHFFFAOYSA-N 298.386 3.211 0 50 CGAA Cc1nn(-c2ccccc2)c(O)c1C(=O)Cc1ccccc1 6395694 OIAJGKHHQRPDDI-UHFFFAOYSA-N 292.338 3.312 0 50 CGAA Cc1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1 8112908 QJSLGKHMJHLQIM-CQSZACIVSA-N 267.328 3.185 0 50 CGAA C[C@@H]1C[C@H](OC(=O)[C@@H](O)c2ccccc2)CC(C)(C)C1 8551999 WZHCOOQXZCIUNC-SNPRPXQTSA-N 276.376 3.478 0 50 CGAA world CCCC(=O)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 109694819 UEXINZLACIMUHA-INIZCTEOSA-N 295.810 3.412 0 50 CGAA Cn1ccc2cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)ccc21 101644468 GADGEYQNEKBZJW-XEZPLFJOSA-N 280.371 3.120 0 50 CGAA C[C@H](NC(=O)N1CCC[C@H]1c1cccs1)[C@H]1CCCO1 249531265 YXHFFZMTDHUCTE-RWMBFGLXSA-N 294.420 3.162 0 50 CGAA COc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1 100457397 JNNHIXPOCQOBIE-UVTDQMKNSA-N 266.300 3.100 0 50 CGAA Cc1nc(C(=O)NCc2cc3ccccc3o2)cs1 69354666 NETXZPQWBHEBBN-UHFFFAOYSA-N 272.329 3.128 0 50 CGAA CCn1nc(C)c(NC(=O)c2c(F)cccc2F)c1C 2760096 ZRWWMZQFJXWTEF-UHFFFAOYSA-N 279.290 3.050 0 50 CGAA Fc1ccc(OCCCCCN2CCCC2)cc1 2899332 UPLJTOSKPPXANM-UHFFFAOYSA-N 251.345 3.471 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N(C)[C@H](c1cccc(F)c1)c1ccccn1 240934478 JCJNIHSRXLFCNH-SRCQZFHVSA-N 298.361 3.425 0 50 CGAA CSc1ccc(CNc2cc(C)nc3ccnn23)cc1 72419367 RAURIKLTRXNRNG-UHFFFAOYSA-N 284.388 3.372 0 50 CGAA Cc1cccc2c1N[C@@H](C1=CC[C@H]3C[C@H]1C3(C)C)NC2=O 239869338 CYKDCYYTNRRVMF-SGIREYDYSA-N 282.387 3.469 0 50 CGAA COc1cc(Br)ccc1C(F)(F)F 85224759 SNOPVNVACJOOAY-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA in-vitro C[C@@H](O)c1cccc(Nc2ccc(CC(=O)N(C)C)cc2)c1 1210508417 KFJSMAVALSETME-CYBMUJFWSA-N 298.386 3.114 0 50 CGAA Cc1ccc(-c2noc(CCCc3cccs3)n2)nn1 92097249 DJRQHQHDKGTKHX-UHFFFAOYSA-N 286.360 3.072 0 50 CGAA CCCCNC(=O)c1cccc(-c2ncnc3[nH]ccc23)c1 97785662 VOONUDXQVBKMAY-UHFFFAOYSA-N 294.358 3.155 0 50 CGAA COc1ccc2c(C)cc(-c3cncc(N)c3)nc2c1 97479992 QCBMSSLANJLRFX-UHFFFAOYSA-N 265.316 3.196 0 50 CGAA c1ccc(CCCCc2nc([C@@H]3CCOC3)no2)cc1 96153018 JFYZHYYQQCNFOO-CQSZACIVSA-N 272.348 3.139 0 50 CGAA CC(C)c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1 95351992 IWHOKKXQSCKORX-UHFFFAOYSA-N 272.283 3.389 0 50 CGAA CN[C@H](COc1cc(Cl)cc(Cl)c1)C1CC1 95627548 GIPHGARBJRUKSM-GFCCVEGCSA-N 260.164 3.370 0 50 CGAA Cc1n[nH]c(CN2CCCC[C@@H]2c2cc3ccccc3[nH]2)n1 293283344 TYCBRZKYSDSGEZ-MRXNPFEDSA-N 295.390 3.322 0 50 CGAA CC(C)c1nc(CN(C)CCc2nc3ccccc3[nH]2)co1 670457002 UHSKYBHLGCXSJO-UHFFFAOYSA-N 298.390 3.349 0 50 CGAA CC[C@@H]1CCN(C(=O)CNc2c(C)cccc2C)[C@H]1C 170599596 QMRHBPSPCLEEHU-LSDHHAIUSA-N 274.408 3.362 0 50 CGAA Cn1c(C(=O)Nc2cccnc2)ccc1-c1ccccc1 170640130 YYYCMTACIXPQAG-UHFFFAOYSA-N 277.327 3.339 0 50 CGAA CCc1cccc(OCC(=O)Nc2ccc(F)cc2)c1 145578 RCJCKGCGKRKZTJ-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA COC(=O)C1([C@H](O)c2ccc(Cl)cc2)CCCCC1 1117136 HAFHDBYKTJIPLI-CYBMUJFWSA-N 282.767 3.497 0 50 CGAA CC(=O)c1cccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 246463105 FTZBYDRQVPGGMJ-JURCDPSOSA-N 269.344 3.120 0 50 CGAA CC(=O)O[C@H](C(=O)N[C@H](C)c1ccccc1)c1ccccc1 5675332 YVRMVDWMTYROHT-DYVFJYSZSA-N 297.354 3.168 0 50 CGAA CCN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1 19608603 LTEVNLLSOUKNPE-UHFFFAOYSA-N 292.426 3.395 0 50 CGAA CN1CC[C@H](n2ccnc2-c2cccc3ccccc23)C1=O 1857678165 UOCYIRQSRQDRNB-INIZCTEOSA-N 291.354 3.107 0 50 CGAA COc1ccc(CSC(C)(C)CC(=O)O)cc1 2560758 VLSLXZFZXHZCHI-UHFFFAOYSA-N 254.351 3.182 0 50 CGAA in-vitro C[C@]1(C(=O)Nc2cnc3ccccc3c2)CCCC[C@@H]1N 1875256518 OMZNOCQPHKABFZ-RDJZCZTQSA-N 283.375 3.081 0 50 CGAA Cc1nc(N[C@H]2CSC[C@@H]2C)cc(-c2ccccn2)n1 1875257009 XALSCMTVCNXZEX-HZMBPMFUSA-N 286.404 3.010 0 50 CGAA CN(Cc1cnn(C)c1)Cc1ccccc1C(F)(F)F 66564844 IMMJOGPFRAHTNK-UHFFFAOYSA-N 283.297 3.071 0 50 CGAA Cn1nccc1CN(Cc1ccccc1)CC1CCC1 92507374 LOUFPGHLIUQVQE-UHFFFAOYSA-N 269.392 3.222 0 50 CGAA Cc1n[nH]c(C)c1CCNCc1ccc(Cl)s1 952966524 XCVHFPWPVYIBDN-UHFFFAOYSA-N 269.801 3.074 0 50 CGAA CCCN1CCC[C@@H](NCc2cccc(O)c2Cl)C1 952990966 NQBBCKVHHGDGJH-CYBMUJFWSA-N 282.815 3.010 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 4660819 ASNOWYGBUKVSCR-UHFFFAOYSA-N 275.373 3.358 0 50 CGAA CCCC(=O)NC(=S)Nc1cccc2c(O)cccc12 4820373 MCBDUHAIUGHHRB-UHFFFAOYSA-N 288.372 3.159 0 50 CGAA CO[C@@H]1CCC[C@H](OC(=O)[C@@H](C)c2ccccc2F)C1 246295735 VSONTQPCLIHTTQ-XQQFMLRXSA-N 280.339 3.430 0 50 CGAA O=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1 117238 YUCKZTMTOSCUNH-UHFFFAOYSA-N 291.734 3.072 0 50 CGAA Clc1cccc(-c2nc(-c3ccncc3)no2)c1 199358 ZNSPXHRNZLDLKC-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA O[C@@H](COc1ccc2ccccc2c1)CN1CCCCC1 285838 XPIQAAHSQFWBDD-QGZVFWFLSA-N 285.387 3.065 0 50 CGAA COc1ccc(OC)c(NC(=O)Cc2ccc(F)cc2)c1 318154 SBVJFIAVQXPPFX-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA biogenic CC(C)NC(=O)C(c1ccccc1)c1ccccc1 325197 QTMBOWAJRRVMEJ-UHFFFAOYSA-N 253.345 3.343 0 50 CGAA CSc1nnc(NC(=O)c2ccccc2Cl)s1 363581 FWAZGWOZLNZLTL-UHFFFAOYSA-N 285.781 3.166 0 50 CGAA COC(=O)c1ccc(-c2nc(-c3cccc(C)c3)no2)cc1 386271 RXOWPZBDUQLEJE-UHFFFAOYSA-N 294.310 3.499 0 50 CGAA CCOc1ccc([C@H](O)c2cnc(C(C)C)n2C)cc1 548792 GDRQKHYTRJNHGJ-HNNXBMFYSA-N 274.364 3.024 0 50 CGAA Cc1ccc(C(=O)O)c(-c2cc(C)ccc2C(=O)O)c1 1556300 HCUNISHLIXGFFA-UHFFFAOYSA-N 270.284 3.367 0 50 CGAA CCOC(=O)c1c(N)sc(C)c1-c1ccc(OC)cc1 2387656 UCKLQWUNBRDPGI-UHFFFAOYSA-N 291.372 3.491 0 50 CGAA Cc1ccccc1C1=N/C(=C\c2cccs2)C(=O)O1 4714056 UMHDIRZIQPSSFM-LCYFTJDESA-N 269.325 3.401 0 50 CGAA Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 6703641 WZAYDVAAZDLJRU-UHFFFAOYSA-N 280.283 3.441 0 50 CGAA Cc1cc(CN(Cc2ccco2)[C@H](C)C(C)C)n(C)n1 55088423 QZPDQBPKVPTCNX-CQSZACIVSA-N 275.396 3.368 0 50 CGAA CCN(CC[C@H](C)SC)Cc1c(C)nn(CC)c1C 55343383 OPORUTUCSREIDB-LBPRGKRZSA-N 283.485 3.483 0 50 CGAA COc1cc(-c2ccc(Cl)c(C(=O)O)c2)ccn1 122657337 IBPSSBBMDXBJLR-UHFFFAOYSA-N 263.680 3.109 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)C2CC2)c(C)n1Cc1ccncc1 358301565 JCHPMPYOSBAZEW-ZDUSSCGKSA-N 297.402 3.077 0 50 CGAA O=C(c1ccc(Cl)cc1F)N1CCC[C@H]1[C@@H]1CCCO1 334346452 VZEQOIZHQMEOJF-KBPBESRZSA-N 297.757 3.263 0 50 CGAA CCCc1nc(CN2C[C@H](c3cccs3)C[C@H]2C)no1 366647997 ZAYCHYILCGJSPN-VXGBXAGGSA-N 291.420 3.462 0 50 CGAA CC(C)c1ccc(CCC(=O)N2CC[C@H](N)C[C@H]2C)cc1 236636728 SWOHKCLRTQOZRK-PBHICJAKSA-N 288.435 3.081 0 50 CGAA Cc1nc(CNc2ccc3c(c2)CCCC(=O)N3)cs1 130441034 QNKHXKQANLJQNI-UHFFFAOYSA-N 287.388 3.338 0 50 CGAA Cc1ccc(C(=O)NCCc2ncccc2C)c(C(C)C)n1 456116949 FGIKSNHNNAEIEA-UHFFFAOYSA-N 297.402 3.189 0 50 CGAA C[C@H]1C[C@@H](c2cccc(F)c2)N(CCCC(=O)O)C1 173924451 UMZHPPXTGSDVGG-FZMZJTMJSA-N 265.328 3.073 0 50 CGAA Clc1cnccc1N1CC[C@H](CNc2ccccn2)C1 176893822 LVMADRMBYQDHHX-GFCCVEGCSA-N 288.782 3.068 0 50 CGAA CCOc1ccc(CN2CCC(c3ccncn3)CC2)cc1 97475454 YSUZBUUHSQGDDE-UHFFFAOYSA-N 297.402 3.255 0 50 CGAA CN(CCC1CC1)C(=O)c1cnc(-c2ccco2)s1 178757045 SJQBFVVGDFXHJW-UHFFFAOYSA-N 276.361 3.275 0 50 CGAA CCOc1ccccc1C1CCN(CCCCO)CC1 96026597 OWDGXYJNAIHLPX-UHFFFAOYSA-N 277.408 3.037 0 50 CGAA CC(=O)c1ccc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 245809869 OLKDAUSGJSEBNZ-BFQNTYOBSA-N 273.376 3.444 0 50 CGAA O=C(Nc1cccc2ncccc12)[C@@H]1[C@H]2CCC[C@H]21 247366264 REAVYZLTWBRLIB-HBYGRHMLSA-N 252.317 3.219 0 50 CGAA CC1(C)C(c2noc(-c3ccc(N4CCC4)nc3)n2)C1(C)C 624750638 ZQDQRVOKXOPKKG-UHFFFAOYSA-N 298.390 3.491 0 50 CGAA COC(=O)c1sccc1-c1ccc(-c2cnco2)o1 602993630 CKCSLDZLKOOYBI-UHFFFAOYSA-N 275.285 3.450 0 50 CGAA COCC1(CN[C@@H]2CCN(c3ccccc3)C2)CCCC1 648845296 PUXHLLQFASSGDO-MRXNPFEDSA-N 288.435 3.062 0 50 CGAA Cc1ccc(C[C@@H]2CC(=O)N(c3ccccc3)C2)nc1C 299793118 KBPQAXUMXVWQOY-OAHLLOKOSA-N 280.371 3.294 0 50 CGAA CC1(n2cnc3cccc(C(F)(F)F)c3c2=O)CCC1 584902829 JJVKKQUVJZZTOQ-UHFFFAOYSA-N 282.265 3.314 0 50 CGAA O[C@@H]1CCCC[C@H]1NCC1=Cc2cc(Cl)ccc2OC1 185171101 LYTSHOBKJAYKSN-HUUCEWRRSA-N 293.794 3.009 0 50 CGAA CCn1ncc(NC(=O)CCc2ccccc2C)c1C 874818924 ZQJKDIKFKRDXGX-UHFFFAOYSA-N 271.364 3.091 0 50 CGAA CCOC(=O)CCCOc1ccc(Br)cc1 75914314 QYSNTPAUIDBKKV-UHFFFAOYSA-N 287.153 3.171 0 50 CGAA in-vitro C/C(=C\c1cccc(C(F)(F)F)c1)CN1CCOCC1 558397920 NLELNUCILAYWGN-FMIVXFBMSA-N 285.309 3.441 0 50 CGAA Cc1cc(F)cc([C@@]2(F)CCN(C[C@H](O)C(C)(C)C)C2)c1 563567029 XWJLMSNGXKGHEN-DOTOQJQBSA-N 297.389 3.412 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)CN(CC1(CC(=O)O)CC1)CC3 656768729 WPZXDDDQHQZRGZ-UHFFFAOYSA-N 298.386 3.089 0 50 CGAA COc1ccc(Oc2ccc3ncccc3c2)cn1 1800414523 RRRQSZLQFAYXRD-UHFFFAOYSA-N 252.273 3.431 0 50 CGAA CCCN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 16580775 ZOBUICHEHFFEDO-UHFFFAOYSA-N 288.435 3.152 0 50 CGAA Fc1cc(Br)ccc1CN1CCCC1 16159445 KQBQZZAXMJNDGW-UHFFFAOYSA-N 258.134 3.184 0 50 CGAA in-vitro C[C@H]1COc2ccccc2N1C(=O)c1cc(Cl)ccn1 336447030 VOXCBBDVUJCCMY-JTQLQIEISA-N 288.734 3.163 0 50 CGAA CS(=O)(=O)Cc1ccccc1NC[C@@H]1CC[C@H]2C[C@@H]2C1 585091667 LLAGFZVWZCPNIQ-IPYPFGDCSA-N 293.432 3.079 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1ccncc1 6698200 SRDYKTWIDMEPME-KGLIPLIRSA-N 260.381 3.416 0 50 CGAA CCN(C(=O)c1cnn(C(C)C)c1Cl)c1cccnc1 859145932 PQNMFYLNZUMDNJ-UHFFFAOYSA-N 292.770 3.179 0 50 CGAA Cc1cc(CNc2ccc3[nH]nc(C(=O)O)c3c2)ccc1F 1875302103 ZVYUKAOKCVZFGB-UHFFFAOYSA-N 299.305 3.321 0 50 CGAA Clc1ncc2ccccc2c1N=c1cc[nH]cc1 1173881718 HGUHSOHXVYOJEL-UHFFFAOYSA-N 255.708 3.449 0 50 CGAA C[C@@H](c1ccccn1)N(C)Cc1noc2c1CCCC2 162422219 BMFYMNJKRHGLMR-LBPRGKRZSA-N 271.364 3.141 0 50 CGAA COCC1(CNc2nnc(C)c3ccccc23)CCC1 313009001 NZQDGXNZDUCGES-UHFFFAOYSA-N 271.364 3.167 0 50 CGAA Cc1sc2[nH]c(C(=O)c3ccccc3)nc2c1C 4625954 WKVSXLLEVTYHEQ-UHFFFAOYSA-N 256.330 3.472 0 50 CGAA Cc1ocnc1-c1nnc2n1CC[C@@H](c1ccccc1)CC2 2100482689 RJKTWHAGYOZVND-AWEZNQCLSA-N 294.358 3.362 0 50 CGAA CC[C@@H](N[C@H]1CCOc2ccccc2C1)c1cnco1 2325798922 JUUOMKMNNCFQLC-UONOGXRCSA-N 272.348 3.109 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)s1 2325864747 YVSLPHZNYBETOF-DRZSPHRISA-N 277.437 3.177 0 50 CGAA O=C(Nc1cccc2nccnc12)NC1C[C@H]2CCC[C@@H]2C1 2325864910 FEQFTWSXDXZZQE-VXGBXAGGSA-N 296.374 3.330 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2ccccc2oc1=O 35694 FKACFSUCGWVSAJ-VXGBXAGGSA-N 285.343 3.196 0 50 CGAA O=C(CCc1ccccc1)N1CCc2ccccc21 46092 BUYKPYYPIJHNBY-UHFFFAOYSA-N 251.329 3.209 0 50 CGAA COc1cc(Oc2ccc(C(C)C)cc2C)nc(N)n1 227333 INUCPDJBHRWRAF-UHFFFAOYSA-N 273.336 3.292 0 50 CGAA Cc1ccc(C(=O)COC(=O)c2ccccc2)cc1 288961 MOQJUCOQKPYFJZ-UHFFFAOYSA-N 254.285 3.035 0 50 CGAA biogenic,in-vitro CCc1nnc(NC(=O)CCCc2ccccc2)s1 364498 AHENYEFBWPTPSV-UHFFFAOYSA-N 275.377 3.062 0 50 CGAA Cc1ccnc(NC(=O)COc2ccccc2Cl)c1 912813 HLFQTAFIVRFMOZ-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA COc1ccc(CCC(=O)Nc2ccc(Cl)cn2)cc1 1055300 NIEFFQFPNXTISR-UHFFFAOYSA-N 290.750 3.315 0 50 CGAA COCCN[C@@H](C)CC[C@H](C)Oc1ccccc1C 2931036 ANTMRAXUVFNIQR-GJZGRUSLSA-N 265.397 3.167 0 50 CGAA CCCN1CCC(NC23CC4CC(CC(C4)C2)C3)CC1 4010985 QXZQINDZMQDFRZ-UHFFFAOYSA-N 276.468 3.419 0 50 CGAA CCN1C(=O)S/C(=C/c2sccc2C)C1=O 4952187 XYTXIMFUVQMKRO-RMKNXTFCSA-N 253.348 3.113 0 50 CGAA COC(=O)c1ccc(NC(=O)c2c(F)cccc2F)cc1 7657335 BGTJOVYPHFUJRG-UHFFFAOYSA-N 291.253 3.004 0 50 CGAA Cc1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1 7918130 JBDUCXSYYCVVAO-UHFFFAOYSA-N 294.354 3.374 0 50 CGAA O=C(Nc1ccc(Br)cc1)c1ccccn1 362831 RAJKUZRIZUSGKU-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA CC[C@@H](C)N(Cc1cnc(OC)nc1)Cc1ccsc1 55183287 RPZQFOHPTQOLQX-GFCCVEGCSA-N 291.420 3.347 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@H]2C(=O)O 100926611 VBKXOMDYNGQWFA-XOUADPBQSA-N 297.354 3.094 0 50 CGAA Cc1ccc(OC[C@H]2CCCN(Cc3[nH]cnc3C)C2)cc1 55384996 DIMXVHYHBGIYSS-INIZCTEOSA-N 299.418 3.318 0 50 CGAA COc1ccc(-n2nc(C)c3[nH]c(-c4ccoc4)nc32)cc1 20854270 QVPLPKRSAGKXAD-UHFFFAOYSA-N 294.314 3.326 0 50 CGAA C[C@H](Oc1ccccc1-c1cc2ccccc2o1)C(N)=O 67850137 PKPYDSBPYKOBPU-NSHDSACASA-N 281.311 3.352 0 50 CGAA CN(C)CCNCCCOc1ccccc1-c1ccccc1 20418776 DNAFOELKWSTDHI-UHFFFAOYSA-N 298.430 3.274 0 50 CGAA Cc1cc(-c2cccc3cccnc23)ccc1OCC(N)=O 65493448 IGBMWAUZHBRTGX-UHFFFAOYSA-N 292.338 3.074 0 50 CGAA CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3 3642 NNYBQONXHNTVIJ-QGZVFWFLSA-N 287.359 3.383 0 50 CGAA biogenic,fda CN(Cc1cccc2ncccc12)C(=O)[C@@]1(C)CCCCO1 77485992 AVRQJMGENIOACH-GOSISDBHSA-N 298.386 3.152 0 50 CGAA C[C@@H](Nc1nccc(C(F)(F)F)n1)c1ccncc1F 253398301 SGEXJLPHKOKTSY-SSDOTTSWSA-N 286.232 3.203 0 50 CGAA Cc1noc(C)c1NC(=O)c1cc(C)n([C@@H](C)C2CC2)n1 329247957 WLBHQTMSKQRVFS-JTQLQIEISA-N 288.351 3.020 0 50 CGAA CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccccc1 32497749 SZZDQHFRQCYYHL-UHFFFAOYSA-N 293.326 3.009 0 50 CGAA Cc1nccc(CN2CCC(COc3ccccc3)CC2)n1 366873154 GGEAJBFEJVTECZ-UHFFFAOYSA-N 297.402 3.076 0 50 CGAA COc1ccc(OC2CCN(Cc3ccncc3)CC2)cc1 72153812 QJDVVPFISYKWAX-UHFFFAOYSA-N 298.386 3.134 0 50 CGAA CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCOC(C)(C)C1 97413180 VYOITGHCAHZBFK-CYBMUJFWSA-N 287.407 3.342 0 50 CGAA O[C@H]1CC[C@H](Nc2c3c(nc4ccccc24)CCC3)CC1 238900780 JXQGZPCZPZBOJP-JOCQHMNTSA-N 282.387 3.439 0 50 CGAA CN(Cc1ccc(OC2CCCC2)cc1)Cc1cnccn1 97547794 HHIRGHSBSOTMMJ-UHFFFAOYSA-N 297.402 3.430 0 50 CGAA C[C@@H](NC(=O)N1CCc2cc(F)ccc2C1)c1ccccn1 179566457 MYRMQXCJADVDHX-GFCCVEGCSA-N 299.349 3.050 0 50 CGAA C[C@H](Sc1ccc(F)cc1F)C(=O)C1CCOCC1 295872139 ZCUMTTDIVJBOAF-VIFPVBQESA-N 286.343 3.441 0 50 CGAA N#Cc1ccnc(N[C@@H]2CC[C@@H](c3cccc(F)c3)C2)n1 296792313 OIDWQZHXTKDBRQ-TZMCWYRMSA-N 282.322 3.236 0 50 CGAA COc1ccc([C@@H]2CCCN2CCCn2ccnc2)cc1 182622699 IKLAFDLEPHCFIB-KRWDZBQOSA-N 285.391 3.119 0 50 CGAA Cc1ccc(OC2CCN([C@@H](C)c3cnccn3)CC2)cc1 184560515 NWHVALHILPAYKJ-HNNXBMFYSA-N 297.402 3.389 0 50 CGAA Cc1cc(F)ccc1NC(=O)NCC[C@H]1CCCOC1 299780250 KNTHOLKWWMMQGX-GFCCVEGCSA-N 280.343 3.072 0 50 CGAA Cc1ccccc1[C@H](NC1CCOCC1)c1ccncc1 584900388 PNYXTONOJAIUTF-GOSISDBHSA-N 282.387 3.248 0 50 CGAA Cc1ccc(-c2cccc(CN(C)[C@@H]3CCN(C)C3)c2)o1 670438011 PNUXFWWWOCQDNO-QGZVFWFLSA-N 284.403 3.391 0 50 CGAA Cc1ccc(SCCN2C[C@H](C)O[C@H](C)C2)cc1 16489202 SVZNKJSRMKNWGW-OKILXGFUSA-N 265.422 3.196 0 50 CGAA Cn1nc(C2CC2)nc1CN[C@@H](c1ccccc1)C1CCC1 579468047 WVERYMZEUUMPMQ-KRWDZBQOSA-N 296.418 3.324 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccc(F)cc2)cc1 620807 FAPFHIXCTGHZGP-NSHDSACASA-N 273.307 3.325 0 50 CGAA CC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccccc21 238136773 VYYVRUKXHBMICL-UHFFFAOYSA-N 261.321 3.246 0 50 CGAA Cc1ccc(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1 13667775 QVJDCHHVMNDZOX-HOTGVXAUSA-N 288.435 3.093 0 50 CGAA CC(C)(C)CCNc1cccc(Cn2cnnc2)c1 225477710 JZDZXYOGGVWERX-UHFFFAOYSA-N 258.369 3.175 0 50 CGAA Cc1nc2ccccc2n1-c1ccc(C(=O)O)cc1 20080209 WJBFLMFRFMTUMZ-UHFFFAOYSA-N 252.273 3.032 0 50 CGAA in-vitro CCC(=O)N1CCCC[C@H]1C(=O)Nc1c(C)cccc1C 952850574 ZJXDBFGSPKNTLV-AWEZNQCLSA-N 288.391 3.033 0 50 CGAA C[C@H](NC(=O)C1(C)CC(F)C1)[C@@H]1OCCc2sccc21 1875336180 UQZYYAVFMNRINE-TXZZNMSBSA-N 297.395 3.005 0 50 CGAA C[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H](C)O1 19606743 OLKWDDWGFDGSJI-ZIAGYGMSSA-N 255.361 3.449 0 50 CGAA C[C@@H](CCc1ccccc1)NCCN1CCCCC1 22045037 HCARPNGFUIAUHZ-INIZCTEOSA-N 260.425 3.083 0 50 CGAA c1cc2c(cc1CNc1nnc(C3CC3)o1)CCCC2 95387191 ZNTHXKQZYJGYJB-UHFFFAOYSA-N 269.348 3.438 0 50 CGAA CCO[C@@H](C)c1ccc(-c2cnc3cnccn23)cc1 2100540611 NGAMVTFPPMPUTH-LBPRGKRZSA-N 267.332 3.494 0 50 CGAA CC(C)c1cnc(NC(=O)Cc2ccccc2)s1 13827492 IGRZXNLKVUEFDM-UHFFFAOYSA-N 260.362 3.448 0 50 CGAA in-vitro CC[C@@H](CO)N1CCC(CCc2ccc(F)cc2F)CC1 1460312963 IXAGUXGHPIBVQR-INIZCTEOSA-N 297.389 3.380 0 50 CGAA COc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1OC 58775 IPFGKIZLLKODSG-CYBMUJFWSA-N 299.370 3.237 0 50 CGAA biogenic,in-vitro Cc1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)n1 72650 MTJCNPAJLALHFP-UHFFFAOYSA-N 288.306 3.344 0 50 CGAA O=S(=O)(Nc1ccccc1Cl)c1ccccc1 102279 KMSWCQQQRKBBAH-UHFFFAOYSA-N 267.737 3.141 0 50 CGAA Cc1ccc(C)c(OCC(=O)N2CCc3ccccc32)c1 187464 KNDFPRFUYILEHZ-UHFFFAOYSA-N 281.355 3.272 0 50 CGAA Fc1ccc(CNC(=S)Nc2cccc(F)c2)cc1 302578 OHPMXWJHJHWPBL-UHFFFAOYSA-N 278.327 3.451 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 362658 HTGAZFXIYMIVHR-KGLIPLIRSA-N 269.344 3.331 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)NCc2ccccc2)c(C)c1 364883 HZLBYBMKUGBNFP-OAHLLOKOSA-N 283.371 3.387 0 50 CGAA COc1ccc(Cl)cc1NC(=O)c1noc2c1CCC2 426304 XEUMZYYGUNKDRV-UHFFFAOYSA-N 292.722 3.078 0 50 CGAA Cc1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1C 780055 VHTZGQYSSMFDLE-GJZGRUSLSA-N 275.392 3.472 0 50 CGAA CCC(CC)C(=O)NCCc1cccc(Cl)c1 1469249 CZQDKYAEJARHID-UHFFFAOYSA-N 253.773 3.435 0 50 CGAA COc1ccc(-c2nc3ccc(C)cn3c2C=O)cc1 1527696 LADHYBCWSCBABU-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(N)cc1 2509821 OZKTUGIZGIKRBJ-ZDUSSCGKSA-N 262.353 3.341 0 50 CGAA C[C@@H](O)CNCCCOc1ccc2ccccc2c1Cl 2881655 CHCCNUBWGGOQAJ-GFCCVEGCSA-N 293.794 3.233 0 50 CGAA CN(C)CCOC(=O)Nc1cc(Cl)ccc1Cl 4775487 VNSQBDDWNQBJLV-UHFFFAOYSA-N 277.151 3.104 0 50 CGAA CC(C)(C)c1ccc(/C=C2/SC(=N)NC2=O)cc1 4833312 GODJJTZDBUHIJE-DHZHZOJOSA-N 260.362 3.123 0 50 CGAA Cc1ccc(-c2noc([C@H](C)NC(=O)c3ccco3)n2)cc1 6678024 IDENTAXSSBJQFM-NSHDSACASA-N 297.314 3.129 0 50 CGAA CN1[C@H]2CC[C@H]1CC(Sc1cccc(Cl)n1)C2 100740741 RNGBJEDKBKCFEJ-UWVGGRQHSA-N 268.813 3.452 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cc(F)cc(F)c1 9387659 KDKCYUFOWWHPAY-UHFFFAOYSA-N 291.253 3.004 0 50 CGAA OCc1ccc(CN2CCC[C@H](c3ccccc3)C2)o1 65453227 DVFUPLJYDUYLAO-HNNXBMFYSA-N 271.360 3.152 0 50 CGAA Cc1n[nH]c2nc([C@@H]3CCOC3)c(-c3ccccc3)cc12 20537707 YQYRUTOHDLRBPJ-CYBMUJFWSA-N 279.343 3.437 0 50 CGAA C[C@@H](c1ccccc1)c1nccn1CCCn1ccnc1 67541406 YZIWKUNWWOYCIV-HNNXBMFYSA-N 280.375 3.322 0 50 CGAA N[C]1NC(c2ccc(Cc3ccccc3)cc2)=CS1 504745821 VQIORTZQJUKQHM-UHFFFAOYSA-N 267.377 3.318 0 50 CGAA in-vitro O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 2574821 QTTDNXQOBCOVFD-GJZGRUSLSA-N 297.310 3.138 0 50 CGAA Cc1ccc(CNC(=O)c2c(F)ccc(C)c2F)nc1C 334508062 OYTVXTBVRZNRRF-UHFFFAOYSA-N 290.313 3.215 0 50 CGAA Fc1ccc2ccnc(N3CCC[C@]4(CCOC4)C3)c2c1 334617642 BRINLVFFPYMQIO-KRWDZBQOSA-N 286.350 3.381 0 50 CGAA CC[C@@H](NC(=O)c1ccc(C)cc1OC)c1cccnc1 219786199 AQDSCKDAEZROHO-OAHLLOKOSA-N 284.359 3.280 0 50 CGAA Cc1c(CN(C)C[C@H]2CCCCN2C)[nH]c2ccccc12 216275928 NMIVGVKENJQLSC-OAHLLOKOSA-N 285.435 3.392 0 50 CGAA CC[C@H]1CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)C1 131965829 PEQYOKYJMQNZFQ-ZDUSSCGKSA-N 296.374 3.407 0 50 CGAA CCN(C(=O)c1ccsc1)[C@H]1CCOC(C)(C)C1 223085877 KTYZJCLGVZPXBT-LBPRGKRZSA-N 267.394 3.168 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1 174028552 CKOYJSIRLUIFST-KZULUSFZSA-N 297.402 3.179 0 50 CGAA CCCc1cc(CNC(=O)[C@@H]2CCc3ccccc3C2)on1 222570674 AYGKPCAMLKEBPR-OAHLLOKOSA-N 298.386 3.048 0 50 CGAA Cc1nn2c(=O)cc(C(C)(C)C)[nH]c2c1-c1ccc(F)cc1 334159529 QPKURXNZUCGNKE-UHFFFAOYSA-N 299.349 3.435 0 50 CGAA FC(F)(F)c1nccc(N2CCCCCCC2)n1 91475472 FTCSXXHPQIYNNH-UHFFFAOYSA-N 259.275 3.266 0 50 CGAA CCOc1ccccc1NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 239310463 ILPWRXLLJLZHSS-URLAMEQQSA-N 271.360 3.316 0 50 CGAA CC[C@H](NC(=O)c1ccc(-c2ccco2)cc1)[C@H]1C[C@H](O)C1 244708206 KPLBGIXEZUTCJM-JYJNAYRXSA-N 299.370 3.226 0 50 CGAA CCCNC(=O)c1sc(Nc2cc(C)ccn2)nc1C 263615969 GIJYPBMPJBOGBC-UHFFFAOYSA-N 290.392 3.038 0 50 CGAA O=C(NC1CCCCC1)N1CCC[C@@H]1c1ccco1 15837773 KXOAVEFFDGBJDS-CYBMUJFWSA-N 262.353 3.459 0 50 CGAA CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccsc1 170618224 BDEJIPLVIOXDOZ-GFCCVEGCSA-N 260.318 3.039 0 50 CGAA C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1Cc1ccon1 189509208 XQJHGMQPNUNNKM-XHDPSFHLSA-N 292.766 3.290 0 50 CGAA O=C(NC[C@@H]1CCOC2(CCC2)C1)c1cc2ccccn2c1 574015317 QHTFWRAYCCGJJW-CQSZACIVSA-N 298.386 3.018 0 50 CGAA Cc1ccc([C@@](C)(O)CN[C@@H]2CCCc3occc32)o1 192900251 UUAQQNPGXPIJDT-CJNGLKHVSA-N 275.348 3.056 0 50 CGAA CCC(CC)C(=O)N1CCC[C@H]1C[C@H](O)c1ccco1 193133236 UCRBNFSOMXJEAB-KBPBESRZSA-N 279.380 3.130 0 50 CGAA C[C@H]1C[C@@H](c2ccccc2)CN1Cc1ccnc(N)c1 193349879 CIBPRFHGXLLEAZ-XJKSGUPXSA-N 267.376 3.042 0 50 CGAA Cc1cc(C)nc(N[C@@H]2CCCc3cn(C(C)C)nc32)n1 780766756 ULQSOIZVMRTIJO-CQSZACIVSA-N 285.395 3.360 0 50 CGAA C[C@H](CC1COC1)N[C@H](C)c1nc(C(F)(F)F)cs1 1615585332 BZPZJMSYIBMJFQ-HTQZYQBOSA-N 294.342 3.238 0 50 CGAA O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1 460646 KMAXICOFKNOYDI-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccc(/C=C/C(=O)Nc2ccccc2F)cc1 94255 JKTXYLMOVWWNEN-DHZHZOJOSA-N 271.291 3.486 0 50 CGAA biogenic Cc1ccc(CN(C)C(=O)c2ccc(C(=O)O)cc2)s1 225458293 SXGBGLSOPIIIGT-UHFFFAOYSA-N 289.356 3.027 0 50 CGAA Cc1cnc(N[C@H]2CCCc3ccccc32)nc1N(C)C 1704354134 SYRHJSQJCHDTIA-HNNXBMFYSA-N 282.391 3.341 0 50 CGAA CCCc1nnc(NC(=S)Nc2ccccc2)s1 13544392 MNESZJUUVUWRNW-UHFFFAOYSA-N 278.406 3.300 0 50 CGAA CCCc1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1 16605109 MBIIVUABTAINBV-UHFFFAOYSA-N 288.435 3.242 0 50 CGAA COc1ccccc1OC/C=C/CN1CCC[C@H](C)C1 16623358 ISNZZWDLOKDPGT-NFAHFFEMSA-N 275.392 3.362 0 50 CGAA CC(C)n1cncc1-c1nccn1CC[C@@H]1CCCOC1 1857709124 GVGCVBBIPYFMFC-AWEZNQCLSA-N 288.395 3.144 0 50 CGAA CCOC(=O)c1ncoc1-c1ccc(Cl)cc1 107202 XAZCYGPJBWGQBW-UHFFFAOYSA-N 251.669 3.172 0 50 CGAA in-vitro CCOC(=O)c1[nH]c(-c2ccc(OC)cc2)cc1C 259598204 BFGCDBWHDMGOSL-UHFFFAOYSA-N 259.305 3.175 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CC=CC[C@H]2C1 866136182 KMEBULMIXOJRQW-PHIMTYICSA-N 277.755 3.165 0 50 CGAA Cc1sc2nc([C@H]3CCCCO3)nc(O)c2c1C 952993122 DJZFVRVBNFYEFK-SECBINFHSA-N 264.350 3.255 0 50 CGAA c1cc(-c2ccc(OC[C@@H]3C[N@@]3C3CCC3)cc2)ccn1 1875379956 ALICJBWAYRHBLH-PXNSSMCTSA-N 280.371 3.364 0 50 CGAA Cc1noc(C)c1-n1nc(C(F)F)cc1C(F)F 1875302927 OCMZYFUTLJZQEU-UHFFFAOYSA-N 263.194 3.352 0 50 CGAA N=c1cc(-c2cccc([C@]34CCCC[C@@H]3C4)c2)nc[nH]1 1875304205 DCJQUUBNIIRRMN-RHSMWYFYSA-N 265.360 3.388 0 50 CGAA C[C@H]1CC[C@H](N(C=O)Cc2c[nH]nc2-c2ccsc2)C1 1875324857 DPIJEEKXVBTFOU-FZMZJTMJSA-N 289.404 3.285 0 50 CGAA CC(=O)c1cc(-c2cccc3c2OCC3)c2cccnn12 1875330379 PLDORJXZHCDWFH-UHFFFAOYSA-N 278.311 3.139 0 50 CGAA CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(CC2=CCCCC2)C1 888102668 DZYLSMUBEKEJRT-CVEARBPZSA-N 289.423 3.289 0 50 CGAA Oc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1 8904721 ALGDMHBOHZVKRO-UHFFFAOYSA-N 262.618 3.455 0 50 CGAA Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)n2)cc1 13304476 VBHXTVAAZUWVMQ-UHFFFAOYSA-N 262.312 3.412 0 50 CGAA Cc1ccc(F)cc1-c1cccc([C@]2(O)CCOC2)c1 2325777910 NYAVYWDBVXGGMX-KRWDZBQOSA-N 272.319 3.409 0 50 CGAA O=C(Nc1ccccc1F)c1ccc(Br)o1 259053 QYEVHULUBYKZBF-UHFFFAOYSA-N 284.084 3.434 0 50 CGAA CC(=O)N[C@H]1c2ccccc2C(C)(C)C12CCC(=O)CC2 393264 CKJWZBKXUUYESW-INIZCTEOSA-N 285.387 3.285 0 50 CGAA O=C(NCc1ccco1)Nc1ccc(Br)cc1 396600 QRMKXNMMUOELHP-UHFFFAOYSA-N 295.136 3.364 0 50 CGAA CCC(C)(C)NC(=O)c1cccc(NC(=O)C(C)C)c1 2848231 TWBOKZPBYSMIKR-UHFFFAOYSA-N 276.380 3.200 0 50 CGAA O=C1CCCC(=O)N1c1cc(C(F)(F)F)ccc1Cl 3086183 WCGBCIYYFJKAML-UHFFFAOYSA-N 291.656 3.402 0 50 CGAA CCc1ccc(N2C(=O)c3ccccc3C2=O)cc1 3123343 RJTMOIDRHLTIGC-UHFFFAOYSA-N 251.285 3.050 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccc(C)o2)cc1OC 6699720 BISUASVMBDHWCN-NSHDSACASA-N 289.331 3.096 0 50 CGAA Cc1cccc(CC(=O)Nc2nc(C)c(C)s2)c1 6742294 UMSMQADJWPBTNU-UHFFFAOYSA-N 260.362 3.250 0 50 CGAA Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cccnc2)c1 7495485 OPMZNWHVRNKHMT-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1 8326551 MFZZXCBIYVFULT-OAHLLOKOSA-N 295.342 3.359 0 50 CGAA Cc1n[nH]c2c(N[C@@H](c3ccccc3)C(C)C)ncnc12 225537185 BBBQXJMFVAZOKR-CYBMUJFWSA-N 281.363 3.471 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]2C1 100689749 ULIXKEMPGGYPKF-HUUCEWRRSA-N 269.344 3.231 0 50 CGAA COc1ccc(CN[C@@H](C)c2csc(C)n2)cc1 22864688 AOYGNKWYXJKAIN-JTQLQIEISA-N 262.378 3.311 0 50 CGAA O=C(CCCc1ccc(Cl)cc1)N1CCSCC1 53819227 LMBLXNJRSDGGHI-UHFFFAOYSA-N 283.824 3.238 0 50 CGAA O=C1c2ccccc2[C@@]2(Br)[C@H]3C=C[C@@H](C3)[C@H]12 104292541 WNAFIWGKXFIPGF-DIUUZDHRSA-N 275.145 3.295 0 50 CGAA CCc1n[nH]c2c1[C@@H](c1ccc(F)cc1Cl)CC(=O)N2 67821520 IIYSIBZZSFFSOE-SECBINFHSA-N 293.729 3.239 0 50 CGAA CC(=O)Nc1cccc(Oc2ccccc2CN(C)C)c1 67473480 HJPZTSHEJZTSAN-UHFFFAOYSA-N 284.359 3.499 0 50 CGAA O=C(Nc1cccc2ncccc12)c1cn2ccccc2n1 20539023 BXRJBRGOAJZZIY-UHFFFAOYSA-N 288.310 3.135 0 50 CGAA CCC1(CC)[C@H](OC)C[C@H]1OC(=O)CC[C@H]1CCCO1 252478014 ZTQQFVAIFORKGO-MGPQQGTHSA-N 284.396 3.083 0 50 CGAA COC1=CCC(C)(C)[C@H]2CC(=O)[C@H]3OCCC[C@H]3[C@@]12C 71786425 ZVHZIYMLXYKKRY-JSHWQEIDSA-N 278.392 3.337 0 50 CGAA Cc1nc[nH]c1-c1nccn1[C@H](C)c1cccs1 71405544 AUOHXXHUYZCTGG-SNVBAGLBSA-N 258.350 3.252 0 50 CGAA CC(C)C(=O)c1ccc(-c2ccccc2C(N)=O)s1 32587313 IVUWJMCDVCOWLV-UHFFFAOYSA-N 273.357 3.353 0 50 CGAA C[C@H]1CCN(C)CCN1C(=O)Nc1ccc(Cl)cc1F 253415711 LJFUKPOCQBRAHS-JTQLQIEISA-N 299.777 3.037 0 50 CGAA CN(Cc1nc(-c2ccccc2)c[nH]1)C(=O)C1=CCCC1 122997059 CXZJLVHICQPZNM-UHFFFAOYSA-N 281.359 3.145 0 50 CGAA CC(C)(CC(=O)N1CCCCC[C@H]1c1ncon1)C1CC1 329049141 QTBUGKGVHSEXSS-ZDUSSCGKSA-N 291.395 3.340 0 50 CGAA CC(=O)c1cc(CN2CCC(F)(F)CC2)cs1 215487474 JVEYOOSVEWKFJL-UHFFFAOYSA-N 259.321 3.182 0 50 CGAA Cc1nc(N2CCc3c(F)cccc32)c2cc[nH]c2n1 359258349 IXGKWFSBLUISHT-UHFFFAOYSA-N 268.295 3.100 0 50 CGAA N/C(=N\Nc1ccccc1)c1ccc(Br)cc1 34133264 ICTNEIVRHMOYAH-UHFFFAOYSA-N 290.164 3.182 0 50 CGAA Cc1cccnc1N(C)C(=O)Cc1cc(F)c(F)cc1F 334626577 RSAMOECOKQOVMF-UHFFFAOYSA-N 294.276 3.013 0 50 CGAA Cc1cnn(CCNC(C)(C)c2cccc(Cl)c2)c1 240555601 GWOLQCLTXKNXAC-UHFFFAOYSA-N 277.799 3.370 0 50 CGAA COc1ccccc1Cc1cc(-c2ccccc2)n[nH]c1=O 196226933 GXNMRGXXAVELSO-UHFFFAOYSA-N 292.338 3.036 0 50 CGAA O=C(NCc1cc(C(F)(F)F)ccc1F)NC1CCC1 426598803 COIVPZABFHJDJK-UHFFFAOYSA-N 290.260 3.196 0 50 CGAA COc1cccc2c1c(C=O)cn2C(=O)OC(C)(C)C 199877043 UKBQHDYJIBUVHN-UHFFFAOYSA-N 275.304 3.246 0 50 CGAA C=Cc1ccc(NC(=O)NCC(C)(C)CN(C)C)cc1 96180919 ZFKDOYBANWPGPY-UHFFFAOYSA-N 275.396 3.039 0 50 CGAA CCc1ncc(C(=O)NCc2oc3ccccc3c2C)cn1 95352484 UTDJFFOBLNULGJ-UHFFFAOYSA-N 295.342 3.024 0 50 CGAA Cc1cscc1-c1cnc(-n2cnnc2)c(C)c1 96166041 OPYVLPNXICYPDS-UHFFFAOYSA-N 256.334 3.008 0 50 CGAA Cc1cc(NC(=O)NCc2ccc(C)o2)n(CC(C)C)n1 95518702 FOWDRASGSRPELY-UHFFFAOYSA-N 290.367 3.071 0 50 CGAA CCc1cc(NC(=O)c2cncnc2CC)ccc1C 540893749 FBNSIIQSEFQNSS-UHFFFAOYSA-N 269.348 3.162 0 50 CGAA O=C(O)c1cc(CBr)cc(C(F)(F)F)c1 382711274 YVIQUSXZKMQSTO-UHFFFAOYSA-N 283.043 3.299 0 50 CGAA Cc1ncsc1CN1CCOc2ccc(Cl)cc2C1 825569614 XHQFSPQFZMTGMY-UHFFFAOYSA-N 294.807 3.500 0 50 CGAA C=Cc1cccc(CN2CCN(CC)C(C)(C)C2)c1 670447242 UQGDLQVZEKRTPT-UHFFFAOYSA-N 258.409 3.246 0 50 CGAA CC1(C)C2CCC1(CNC1CC(n3ccnc3)C1)CC2 1875405729 NEFXSXVEIUNYQK-UHFFFAOYSA-N 273.424 3.393 0 50 CGAA COc1cc2c(cc1CNc1nc(C)cc(C)n1)CCC2 1704297816 CUEVHVKFUROYQL-UHFFFAOYSA-N 283.375 3.203 0 50 CGAA O=C(CCc1cccc(O)c1)N1CC[C@H]1c1cccs1 1772808130 GQBXMDOEPBJQGT-AWEZNQCLSA-N 287.384 3.360 0 50 CGAA CCc1nn2c(N(C)C)cc(C)nc2c1-c1ccccc1 12421756 HROYQZSRXKALQA-UHFFFAOYSA-N 280.375 3.333 0 50 CGAA O=C(NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1 13153675 XCLALDXAYYEIOG-UHFFFAOYSA-N 298.173 3.010 0 50 CGAA CC(C)N(CC[C@H](CNC=O)c1ccccc1)C(C)C 169725206 NEBCYYUFMXAHFZ-QGZVFWFLSA-N 276.424 3.025 0 50 CGAA Cc1ccccc1C=Cc1nc2ccccc2[nH]c1=O 1857530094 MCOVKPCGWIHIOT-UHFFFAOYSA-N 262.312 3.402 0 50 CGAA C[C@H](NC(=O)c1nc2ccccc2[nH]1)c1ccccc1 60972 DOYORKKQKYAPNO-NSHDSACASA-N 265.316 3.054 0 50 CGAA Cc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)O)cc1C 475127 KOZHHNOKFJHVLJ-MRXNPFEDSA-N 297.354 3.442 0 50 CGAA CCCc1cc(=O)oc2c(C)c(OCC(C)=O)ccc12 450573 JOVCTUDCEZAYHF-UHFFFAOYSA-N 274.316 3.022 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)N(C)c1ccccc1 11636459 GQFZTIKJOJPCMO-CYBMUJFWSA-N 285.343 3.126 0 50 CGAA C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H]2CCCC[C@@H]12 248429058 PKNYPNQXGLOXMQ-INWMFGNUSA-N 297.402 3.143 0 50 CGAA Oc1ccc(CN2CCC(c3ccno3)CC2)c(F)c1F 1875293192 GHECKXUTSBLUGO-UHFFFAOYSA-N 294.301 3.038 0 50 CGAA CCOc1ccccc1[C@@H]1CCC[C@@H]1NCCCCO 2325840913 XFUKTRDILGLHHH-HOCLYGCPSA-N 277.408 3.084 0 50 CGAA Cc1ccc(CNC2=NCCN2Cc2ccccc2)cc1F 2325864616 UGJRSRKRZOXCPW-UHFFFAOYSA-N 297.377 3.096 0 50 CGAA O=c1oc(-c2ccccc2)nc2sc3c(c12)CCC3 61457 GGSPMVSSOMZWMD-UHFFFAOYSA-N 269.325 3.405 0 50 CGAA Cc1ccc2nc(NC(=O)C(F)(F)F)sc2c1 145370 DDXAJIBHBHTPML-UHFFFAOYSA-N 260.240 3.106 0 50 CGAA CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 235995 UWXLQEOSAWVEHW-UHFFFAOYSA-N 252.273 3.453 0 50 CGAA CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1 236493 NDVOXAWNJXIRLQ-UHFFFAOYSA-N 299.326 3.204 0 50 CGAA COc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 295242 WRPGXDXLQSWHIM-JKSUJKDBSA-N 267.328 3.437 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccncc1 579795 NYJHVTCNAGRGLU-SNVBAGLBSA-N 276.723 3.141 0 50 CGAA Cc1cccc2sc(NC(=O)c3cccnc3)nc12 1055235 MIIGCPWDWRCBDR-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA Cc1ccccc1-n1c(C)nc2ccccc2c1=O 2568176 JEYCTXHKTXCGPB-UHFFFAOYSA-N 250.301 3.003 0 50 CGAA world O[C@@]1(c2ccccc2)CCC[C@H](N2CCCCC2)C1 4828140 NYYZELOAEDIUSR-IRXDYDNUSA-N 259.393 3.303 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 4856328 MQVMWQITEOYZHA-UHFFFAOYSA-N 296.370 3.008 0 50 CGAA C[C@@H](O)c1cccc(NC(=O)NC2CCCCC2)c1 6443318 DBVLQVBDHFGVQV-LLVKDONJSA-N 262.353 3.194 0 50 CGAA COCCOc1cccc(NC(=O)c2cccs2)c1 10154999 KMZDNMXGKOHHEM-UHFFFAOYSA-N 277.345 3.026 0 50 CGAA Cc1ccc(NC(=O)NCc2ccccn2)c(Cl)c1 9875252 VRSRIINWISUQIQ-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA Cn1cnc2c(Nc3ccc(Cl)cc3)nc(Cl)nc21 113268897 PAUVGXDGVUVGAL-UHFFFAOYSA-N 294.145 3.414 0 50 CGAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCC[C@@H]1c1ccccc1 246619366 AKOVWFSBTYTOPG-QXSJWSMHSA-N 255.361 3.396 0 50 CGAA Cc1noc(C2(NC(=O)OC(C)(C)C)CCCCC2)n1 67244931 SHUJINQJGCEUJM-UHFFFAOYSA-N 281.356 3.062 0 50 CGAA COc1ccc(CC(=O)c2cc(Cl)c(O)cc2O)cc1 34442025 JBCBFFFUINBPCU-UHFFFAOYSA-N 292.718 3.185 0 50 CGAA in-vitro C[C@H](Cc1cccnc1)NC(=O)CCCc1ccccc1 215706279 INNCVSBUYJQSNC-OAHLLOKOSA-N 282.387 3.152 0 50 CGAA CC(=O)Nc1ccc(NC(=S)NCc2ccccc2)cc1 6296004 NPGPXKJGBLQKJV-UHFFFAOYSA-N 299.399 3.132 0 50 CGAA COC1([C@@H](C)NC(=O)c2csc(CC(C)C)n2)CCC1 332063643 ZLRJLZNUEOUUMN-LLVKDONJSA-N 296.436 3.029 0 50 CGAA CCC[C@@]1(CO)CCN(Cc2csc(C(C)(C)C)n2)C1 377492406 JORMXQYCAZZLSJ-MRXNPFEDSA-N 296.480 3.425 0 50 CGAA O=C1C(Cl)=C(Cl)C(=O)c2cc(CCl)ccc21 43214951 VJLOBCYXSXILOB-UHFFFAOYSA-N 275.518 3.494 0 50 CGAA Cc1ccc(-c2nn3c(N(C)C)cc(C)nc3c2C)cc1 40216911 BERKZTNTHUGJHK-UHFFFAOYSA-N 280.375 3.388 0 50 CGAA CCn1ncc(CN(C)Cc2csc(C(C)=O)c2)c1C 426566801 CHEGELGZMZPDRX-UHFFFAOYSA-N 291.420 3.108 0 50 CGAA CCCc1ccc(OCC(=O)OC(C)(C)C)cc1 145455610 ITLUVVFRGOAMLU-UHFFFAOYSA-N 250.338 3.360 0 50 CGAA Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2ccccc2n1 96165970 BMBFZKVANUFWID-UHFFFAOYSA-N 298.367 3.009 0 50 CGAA CCOc1cc(Br)c(Cl)cc1N 95494776 ZYVZHJVGFUZPNT-UHFFFAOYSA-N 250.523 3.083 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@H]1c1ccccc1 238850905 DJUSQZGPFGBSJS-KGLIPLIRSA-N 277.364 3.120 0 50 CGAA CN(C)c1cccc(-c2ccc3c(cnn3C)c2)c1 96132855 AMLFYEGUROWNKU-UHFFFAOYSA-N 251.333 3.306 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@@H]1c1ccccc1 238850907 DJUSQZGPFGBSJS-ZIAGYGMSSA-N 277.364 3.120 0 50 CGAA CCc1nc(C(C)C)ccc1C(=O)N(C)Cc1ccon1 293157074 MJJHMWYRIWBPRK-UHFFFAOYSA-N 287.363 3.028 0 50 CGAA C[C@H](Nc1ccc2nncn2n1)c1ccc2c(c1)CCCC2 294878817 FJLQQJBSWPQCJS-LBPRGKRZSA-N 293.374 3.176 0 50 CGAA COc1ncccc1NC(=O)[C@@H](CC(C)C)n1cccc1 253401950 FYCBZOMICFLZTP-CQSZACIVSA-N 287.363 3.118 0 50 CGAA CCCOc1ccc(Nc2nccn(C3CC3)c2=O)cc1 182961332 GIWOEHDCTGYSOW-UHFFFAOYSA-N 285.347 3.111 0 50 CGAA Cc1nc(-c2ccc3c(c2)OCCO3)c2sccc2n1 1239600661 YJIYHIDQPHNTMD-UHFFFAOYSA-N 284.340 3.438 0 50 CGAA COC(=O)Cc1c(OC(F)F)ccc(Cl)c1Cl 263624847 URPQNXRMVIIFGG-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA Cc1ccccc1CC1(N[C@H](C)Cn2ccnc2C)CC1 534590107 OSLUQMWRTLHQHY-OAHLLOKOSA-N 283.419 3.253 0 50 CGAA c1ccc(N2CC[C@H](NCCCOC3CCCC3)C2)cc1 534653897 WKGKKPKKWVNKCY-INIZCTEOSA-N 288.435 3.204 0 50 CGAA CC(C)OCC(=O)c1cccnc1NC(=O)OC(C)(C)C 725346695 YCSQLXSIUAWGNX-UHFFFAOYSA-N 294.351 3.036 0 50 CGAA FC(F)(F)c1cccc(OCCN2CCCC2)c1 65337411 SIMUFYNZEAJCIK-UHFFFAOYSA-N 259.271 3.180 0 50 CGAA in-vitro Nc1ccc(-c2ccc(OC[C@H]3C[C@@H]3C(=O)O)cc2)cc1 1565528235 PTAOSBXEUQINPF-CJNGLKHVSA-N 283.327 3.035 0 50 CGAA Cc1cc(C(=O)N2Cc3ccccc3C(C)(C)C2)cc(O)n1 408126736 BFEOFMAQFGHMMS-UHFFFAOYSA-N 296.370 3.029 0 50 CGAA CC(C)n1nccc1NC(=O)c1cccc([C@H]2CCOC2)c1 270455608 CBNQMMSMGNZEKS-HNNXBMFYSA-N 299.374 3.220 0 50 CGAA Fc1ccccc1Cc1noc(-c2noc3c2CCCC3)n1 273847230 XWTBFVGOHLTJJZ-UHFFFAOYSA-N 299.305 3.333 0 50 CGAA Cc1ccc(F)cc1C(=O)OCc1nc(C(C)C)ns1 170595889 NWZMOEBLHRXKJI-UHFFFAOYSA-N 294.351 3.466 0 50 CGAA CCC(CC)CS(=O)(=O)N1CCCCC[C@@H]1CC 170635581 OIICISPXYCJSBO-AWEZNQCLSA-N 275.458 3.407 0 50 CGAA CC(C)Cc1cc(C(=O)N(CC2CCC2)C(C)C)[nH]n1 192782673 ACQJLKXOFKEKCW-UHFFFAOYSA-N 277.412 3.259 0 50 CGAA COCc1ccccc1NCc1cnc2cccc(C)n12 676318824 QNZMAOCTTUJJEK-UHFFFAOYSA-N 281.359 3.401 0 50 CGAA Cc1oc(-c2ccsc2)nc1CN1C[C@@H]2[C@@H](CF)[C@@H]2C1 1615049927 AGWRDHSHBKPIHM-XYYAHUGASA-N 292.379 3.359 0 50 CGAA CNC(=O)Cc1ccc(-c2cc(Cl)c(O)cc2F)cc1 1245671428 GWLNTVROTYCUMY-UHFFFAOYSA-N 293.725 3.140 0 50 CGAA O=C(NCC1=CCCCC1)c1onc2ccccc12 1628781788 LYRFIQOBKFYTFE-UHFFFAOYSA-N 256.305 3.058 0 50 CGAA COc1ccccc1Cn1c(C)nc2ccccc21 535723 MFEDHMSIAWGIGY-UHFFFAOYSA-N 252.317 3.402 0 50 CGAA O=C(O)c1cc2c(Br)cccc2s1 12336626 LAYNZUFIYSYHIV-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA in-vitro Fc1cc(OC(F)(F)F)ccc1Br 21298222 KZMHSGBETSENAT-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA in-vitro Cc1ccc2c(c1)cc(CN1CCC[C@H](C3(O)CC3)C1)n2C 1772807533 OMWVZBZTNADRGH-INIZCTEOSA-N 298.430 3.224 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 12138330 ARFNPZQVFUJNLV-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA COc1ccc([C@@H](CC(=O)N(C)C)c2ccccc2)cc1 14959878 WZQWMPOYHHSJCZ-KRWDZBQOSA-N 283.371 3.305 0 50 CGAA Cc1ccccc1Oc1ncc(Br)cn1 16696641 IVBRWIXOEUXCIR-UHFFFAOYSA-N 265.110 3.340 0 50 CGAA Cc1cc(C)cc(-c2nccn2CCc2cnn(C)c2)c1 1857670975 KJRSDFULXOLYRX-UHFFFAOYSA-N 280.375 3.143 0 50 CGAA CC(C)c1nc(COC(=O)c2c[nH]nc2C(C)C)co1 1875267048 RRUOPSOUAXZFID-UHFFFAOYSA-N 277.324 3.002 0 50 CGAA C=CC(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1 1875367420 WUMWQCFAQCVPGE-UHFFFAOYSA-N 281.237 3.016 0 50 CGAA N[C@@H](CNCc1cc(F)c(F)c(F)c1)c1ccc(F)cc1 1875345390 YZUDZNMKBKYLRG-AWEZNQCLSA-N 298.283 3.033 0 50 CGAA CC(C)c1nccn1CCNc1cnc2ccccc2n1 895987586 FPWKWHDZSHDGDQ-UHFFFAOYSA-N 281.363 3.062 0 50 CGAA CC(C)(C)c1noc([C@H](Oc2ccccc2)C(C)(C)O)n1 896172852 GYMWIIJUJHCFCR-LBPRGKRZSA-N 290.363 3.258 0 50 CGAA CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1 30071 BTHHYGOCYRAYLZ-UHFFFAOYSA-N 294.354 3.238 0 50 CGAA CCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)CC)c1C 52944 APIUJVLAHOXRKN-MRVPVSSYSA-N 251.326 3.037 0 50 CGAA Cc1sc(N)nc1-c1ccc(Br)cc1 115331 ULSZADQFOHESKR-UHFFFAOYSA-N 269.167 3.463 0 50 CGAA O=C(Nc1ncccc1Cl)[C@H]1C[C@@H]1c1ccccc1 433607 WITSYBNZXHHDIT-NEPJUHHUSA-N 272.735 3.477 0 50 CGAA CC(C)NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 615358 UYEBRADZRZXIEP-UHFFFAOYSA-N 298.411 3.366 0 50 CGAA O=C(Nc1ccccc1)c1cnc(-c2ccccc2)nc1 2877732 ISTZBNQZQJAQIX-UHFFFAOYSA-N 275.311 3.396 0 50 CGAA Cc1ccc(OCCSc2nnc(C)s2)cc1 4702103 FYDIQTVPGMTDIJ-UHFFFAOYSA-N 266.391 3.326 0 50 CGAA COc1cc(OC)c(OC)cc1CNC1CCCCC1 4997057 LVQRIVYOTUIEAI-UHFFFAOYSA-N 279.380 3.135 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)cc1 6726859 ZVJNPKJOLLIRRA-BBNOBNGHSA-N 287.359 3.071 0 50 CGAA CCOc1ccc(CNC(=O)c2ccco2)cc1OCC 6747423 PDFQBESRRHUYIO-UHFFFAOYSA-N 289.331 3.007 0 50 CGAA C[C@]12CN(C(=O)OCc3ccccc3)CC[C@@H]1C2(F)F 109164012 QGSWWKRTZLCXSW-JSGCOSHPSA-N 281.302 3.300 0 50 CGAA O=C(CCc1ccccc1Cl)NCc1ccco1 10457837 IBVMRVFSCSESAR-UHFFFAOYSA-N 263.724 3.182 0 50 CGAA COc1ccc([C@H](C)CCNc2ncnc3oncc23)cc1 225504520 YQBZRILPNJCHQD-LLVKDONJSA-N 298.346 3.232 0 50 CGAA Cc1nc(Nc2ccccc2)[nH]c(=O)c1Cc1ccccc1 9939338 XTLHMSXJVRABLW-UHFFFAOYSA-N 291.354 3.413 0 50 CGAA O=C(O)/C=C/c1ccc(C(=O)N2CCC3(CCC3)CC2)cc1 308494839 CWQNSKCTQJLOOL-QPJJXVBHSA-N 299.370 3.191 0 50 CGAA Cc1ccsc1CNC(=O)c1occ2c1CCC2 351536834 YTKHRHKBQLTDEI-UHFFFAOYSA-N 261.346 3.068 0 50 CGAA CCCC[C@H]1CCCN1C(=O)c1ccc(O)c(OC)c1 67758101 BMHQESDYJIVALY-ZDUSSCGKSA-N 277.364 3.196 0 50 CGAA O=C(NC(C(F)(F)F)C(F)(F)F)Oc1ccccc1 3188910 OEFFDCYDDDSXFY-UHFFFAOYSA-N 287.159 3.268 0 50 CGAA biogenic O=c1nc(/C=C/c2ccc(F)cc2)cc(C(F)(F)F)[nH]1 4386093 RRHSNXIQXPZHKB-ZZXKWVIFSA-N 284.212 3.098 0 50 CGAA O=C(c1scnc1C(F)(F)F)N1CCc2ccccc21 253419305 LEGGGGFAPXBADV-UHFFFAOYSA-N 298.289 3.365 0 50 CGAA O=C(c1ccnn1C1CCCC1)N1CC[C@@H](CC2CC2)C1 359667961 BARWDXFXJPRSMO-AWEZNQCLSA-N 287.407 3.260 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCC[C@H](C)C2)cc1C 72431414 ZWQCYYSMIWAJIQ-SWLSCSKDSA-N 275.392 3.329 0 50 CGAA c1ccc(N[C@@H]2CCCN(CCc3ccncc3)C2)cc1 154894153 WVIIHAQZPVDNQK-GOSISDBHSA-N 281.403 3.201 0 50 CGAA CCCCc1nc(-c2nccn2[C@H](C)COC)c(Cl)[nH]1 71751177 JQIKEYALAHCJQF-SNVBAGLBSA-N 296.802 3.477 0 50 CGAA c1cc(C2CCCC2)nc(N2CCC(c3ncc[nH]3)CC2)n1 72434630 XOGKOHOTFFQFFU-UHFFFAOYSA-N 297.406 3.241 0 50 CGAA Cc1ccc2nc(C)n(-c3ccccc3C)c(=O)c2c1 71772464 BHYOKEOCDKZKSZ-UHFFFAOYSA-N 264.328 3.311 0 50 CGAA CC(=O)N[C@H]1CCCN([C@@H](C)c2cccc(Cl)c2)C1 193761588 ABNDKDIVAHVEIP-NHYWBVRUSA-N 280.799 3.002 0 50 CGAA CC(C)(C)OC(=O)c1ccc(Br)s1 82671106 HFPUIDDBBWKTNO-UHFFFAOYSA-N 263.156 3.466 0 50 CGAA CC1=C[C@@](O)(CCCCO[C@H]2CCCCO2)CC1 45071815 DZHJJXWHPOXXNY-LSDHHAIUSA-N 254.370 3.171 0 50 CGAA O=C(CCC(F)(F)F)NCc1cc(-c2ccccc2)n[nH]1 221281535 HMWXBUVROIFCAU-UHFFFAOYSA-N 297.280 3.035 0 50 CGAA Cc1ccc(CCNC(=O)Cc2c(F)cccc2Cl)o1 222281593 NXFKTFFGAMJMBN-UHFFFAOYSA-N 295.741 3.282 0 50 CGAA C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(c1ccc(F)cc1)N2 334160718 KZWGGQJZIFUNTH-ZBEGNZNMSA-N 291.370 3.402 0 50 CGAA CCn1ccnc1[C@H]1CCCN(Cc2cccc(OC)c2)C1 91997242 YLURWNWJRXFHPT-INIZCTEOSA-N 299.418 3.291 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C)c1 239434108 YZPOFGUAYMVABJ-BYNSBNAKSA-N 299.370 3.073 0 50 CGAA Cc1cc(NC(=O)NC2CCC2)c(Cl)cc1F 287412323 CKEKGCCHKABCAF-UHFFFAOYSA-N 256.708 3.462 0 50 CGAA C[C@H](NC(=O)c1ccc2c(c1)CCO2)C1=CCCCC1 820723363 KBJRIPQURPNTSQ-LBPRGKRZSA-N 271.360 3.240 0 50 CGAA C=CC(=O)N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 1338390147 QJIITWJCBDJRCS-JIGDXULJSA-N 289.219 3.198 0 50 CGAA CC(C)N(C(=O)CS[C@H]1CCO[C@H]1C)c1ccccc1 163570931 OJDONGOKTJPMKL-ZFWWWQNUSA-N 293.432 3.339 0 50 CGAA Cc1ccc(NCCCNCc2ccc(Cl)o2)nc1 952975940 ZVAWSQGADOJJIH-UHFFFAOYSA-N 279.771 3.228 0 50 CGAA CCCC[S@@](=O)c1cccc(Br)c1 74937758 SCAHJFSTKOMTSN-ZDUSSCGKSA-N 261.184 3.357 0 50 CGAA in-vitro C[C@]1(F)CCCN(C(=O)c2c[nH]c3cccc(F)c23)C1 1468351626 LNHFVJPOKDAYHN-HNNXBMFYSA-N 278.302 3.271 0 50 CGAA c1ccc2ncc(OCc3nnc4n3CCCCC4)cc2c1 278602107 HWNCXGKXKWWGMD-UHFFFAOYSA-N 294.358 3.132 0 50 CGAA CO[C@@H]1CCCCC[C@H]1Nc1c(F)c(F)nc(F)c1F 170660333 UTOPCVYIKBLSCL-HTQZYQBOSA-N 292.276 3.398 0 50 CGAA O=C(N1CCOc2ccccc21)C1(C(F)F)CCCC1 636642692 QNTGPBGHUNGMMO-UHFFFAOYSA-N 281.302 3.238 0 50 CGAA COc1ccc(-c2cn([C@@H]3CC[C@@H](C)C3)nn2)cc1 585124289 PQEHCOPQAJITNE-DGCLKSJQSA-N 257.337 3.315 0 50 CGAA CCCCOc1ccccc1/C=C1\SC(=N)NC1=O 5022850 WPJWASNMDBMDSG-XFXZXTDPSA-N 276.361 3.004 0 50 CGAA CCCCCc1nc(CC2=CCCC2)n(-c2cnn(C)c2)n1 1772804296 LKUPKIIKSRHQGF-UHFFFAOYSA-N 299.422 3.386 0 50 CGAA CSc1cccc(NC(=O)CN2C[C@@H](C)C[C@@H](C)C2)c1 13945051 MLRMXHDSZBUODE-BETUJISGSA-N 292.448 3.325 0 50 CGAA COc1ccc(Br)c(C(=O)OC(C)(C)C)c1 16124201 JNNMFVKQTXPGQD-UHFFFAOYSA-N 287.153 3.413 0 50 CGAA CN(Cc1ccc(F)cc1)Cc1cc(C2CC2)[nH]n1 19146919 OMVAFRPZNYLLOU-UHFFFAOYSA-N 259.328 3.058 0 50 CGAA FC(F)(F)CCOc1ccncc1Br 159977060 XHQYJNGQYZGRAT-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA Cc1ccc(Cl)cc1C(=O)N1CC(c2ccncc2)C1 1857691312 GDWHVEHYKAFDLS-UHFFFAOYSA-N 286.762 3.283 0 50 CGAA FC(F)(F)Oc1ccccc1I 167121 GYBMJVZOZTVDKS-UHFFFAOYSA-N 288.006 3.190 0 50 CGAA in-vitro O=C(NC1CCCC1)c1ccccc1Br 101505 NKIFSAAOFVWIJE-UHFFFAOYSA-N 268.154 3.122 0 50 CGAA in-vitro COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC2 4194034 OENRJDWBXQYBFR-UHFFFAOYSA-N 281.377 3.008 0 50 CGAA Cc1cc(C)cc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1 4794910 QNUHUHOPGVWUQM-UONOGXRCSA-N 275.348 3.133 0 50 CGAA Cc1cc(C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)oc1C 328611632 MDQQYNRYKPPXNZ-NVXWUHKLSA-N 299.370 3.404 0 50 CGAA COC[C@@H](NC(=O)c1occc1-c1ccccc1)C1CC1 155416834 PNPBCOLMOBNWSL-OAHLLOKOSA-N 285.343 3.101 0 50 CGAA C[C@H](C(=O)O)c1cccc(NC(=O)C[C@H]2C=CCC2)c1 263340456 RTRDNUWADASIDY-RYUDHWBXSA-N 273.332 3.170 0 50 CGAA Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCC[C@@H]1c1ccccc1 264943757 RQACLBOBUWONFV-NVXWUHKLSA-N 297.402 3.022 0 50 CGAA CCCOc1ccc(-c2nnc3n2CCCC3)cc1OC 863967322 RVUSNXULGQJXPH-UHFFFAOYSA-N 287.363 3.079 0 50 CGAA COc1cc(-c2cccc(C(N)=O)c2)nc2ccsc12 1875340139 NQOXEJYYOGNJHH-UHFFFAOYSA-N 284.340 3.071 0 50 CGAA CC(=O)N1CC[C@H](c2nc(C3CCCC3)cs2)C1 887280858 JXILJRFZGOLEBN-LBPRGKRZSA-N 264.394 3.137 0 50 CGAA CCc1nc(CNC(=O)NC[C@@H]2CCC=CCCC2)co1 895219961 HMNKCNJBMOPJOW-CYBMUJFWSA-N 291.395 3.173 0 50 CGAA Fc1ccc(Cl)cc1CNC[C@H]1CCc2nccn2C1 275579852 OXJFMEOVODUSGV-LLVKDONJSA-N 293.773 3.028 0 50 CGAA Clc1ccccc1N1CCN(Cc2ccoc2)CC1 55543587 CEXUHBKFSQENHS-UHFFFAOYSA-N 276.767 3.255 0 50 CGAA Cc1ncsc1CN[C@H](C)c1ccncc1Cl 421828315 CEKQWIDKFODCLO-MRVPVSSYSA-N 267.785 3.351 0 50 CGAA CCOC(=O)c1cccc(NC(=O)Cc2cccs2)c1 31726 WMFCMDYPXZVYGV-UHFFFAOYSA-N 289.356 3.106 0 50 CGAA O=C(O)c1cccc(Nc2ncnc3ccccc23)c1 64868 IASGTMKCYAFHIU-UHFFFAOYSA-N 265.272 3.072 0 50 CGAA biogenic Cn1c(Cl)cnc1[C@H]1CC(=O)c2cc(Cl)ccc2O1 138724 BQUMGFRLVADWIE-LLVKDONJSA-N 297.141 3.433 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Nc2ccc(F)cc2)cc1 155579 OTWKVNHPIBSWTM-UHFFFAOYSA-N 287.294 3.428 0 50 CGAA Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2Cl)n1 187605 DBJWNESIFWBTAJ-UHFFFAOYSA-N 270.666 3.120 0 50 CGAA CC(=O)c1ccccc1OC(=O)c1ccccc1C 265307 AEEIEGAFXBBQSV-UHFFFAOYSA-N 254.285 3.417 0 50 CGAA COc1ccc(CN2CCc3ccccc3C2)c(OC)c1 292064 KDFFRQMHPCMUQQ-UHFFFAOYSA-N 283.371 3.262 0 50 CGAA CCCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 383835 MAPVNYZODLMMEJ-UHFFFAOYSA-N 294.354 3.347 0 50 CGAA Cc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1 441467 YXSWGHDOGYIRBI-UHFFFAOYSA-N 281.421 3.386 0 50 CGAA O=C(Nc1ccccc1Br)c1ccncc1 453138 MEGGLDYOLRNAOP-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 463697 NZMWVYQPRZLTOY-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA COc1ccc2oc(-c3ccc(C)c(N)c3)nc2c1 556355 MTIYMVGYLBXXLY-UHFFFAOYSA-N 254.289 3.394 0 50 CGAA biogenic CCCc1ccc([C@H](C)NC(=O)c2cc(C)on2)cc1 1003258 MVNNCCWMKCQAFY-LBPRGKRZSA-N 272.348 3.427 0 50 CGAA CC[C@H](C)[C@@H](C(=O)NCCSC)c1ccccc1 2159913 YZFTWMHPDXHCPE-GXTWGEPZSA-N 265.422 3.296 0 50 CGAA Cc1cc(C(=O)NCc2cccc3ncsc23)c(C)n1C 2356145629 GDGVSIKOVADGDH-UHFFFAOYSA-N 299.399 3.182 0 50 CGAA COCCCNCCSc1ccc(Cl)cc1 2510387 CUXXMFDBRDIHNW-UHFFFAOYSA-N 259.802 3.058 0 50 CGAA Cc1ccccc1NC(=O)CCN1C[C@@H](C)C[C@H](C)C1 4724500 XHXLAZLJYDRIJF-KBPBESRZSA-N 274.408 3.302 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nn1c(C)ccc1C 4727938 MQLJJWIEELEUDG-UHFFFAOYSA-N 278.739 3.151 0 50 CGAA COC(=O)c1cn(C(=O)c2cccc(F)c2)c2ccccc12 4894821 QRMYFPCLBUSPIJ-UHFFFAOYSA-N 297.285 3.256 0 50 CGAA CN1CCN(C(=O)c2cc3c(s2)CCC3)c2ccccc21 110475774 QYARSCPWSHZTAN-UHFFFAOYSA-N 298.411 3.333 0 50 CGAA O=C1c2ccccc2[C@@]2(Br)[C@H]1[C@H]1C=C[C@H]2C1 104292560 WNAFIWGKXFIPGF-XYDQJSOLSA-N 275.145 3.295 0 50 CGAA C1=CC[C@@H](CN2CCN(c3ccccc3)CC2)CC1 23281916 GCVAXLFIWWJEED-MRXNPFEDSA-N 256.393 3.165 0 50 CGAA O=C(Cc1ccccc1F)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 247874484 SIIBRWNMNXBZEI-JLHDYFKBSA-N 287.378 3.309 0 50 CGAA COC(=O)C=C1CN(C(c2ccccc2)c2ccccc2)C1 34551549 PCTFTVPSYXDECJ-UHFFFAOYSA-N 293.366 3.191 0 50 CGAA O=C(O)C[C@H](C1CCCCC1)N1Cc2ccccc2C1=O 2513385 VHRLDJZOBGSADS-OAHLLOKOSA-N 287.359 3.066 0 50 CGAA O=C([C@@H]1CC=CCC1)N1CCC[C@H]1C[C@@H](O)c1ccccc1 229334371 ZKPPRGJAAVKZFF-FGTMMUONSA-N 299.414 3.457 0 50 CGAA COC(=O)c1cccn1-c1ccc(Br)cc1 4050283 UWNWOBVWWUIVRY-UHFFFAOYSA-N 280.121 3.026 0 50 CGAA CC(C)(C)SCCS(=O)(=O)CCSC(C)(C)C 4481465 COGBPCMZEIFALX-UHFFFAOYSA-N 298.539 3.465 0 50 CGAA FC(F)(F)c1ccnc(N2CC(c3ccccn3)C2)c1 71589738 VCAXABXXXSHVQS-UHFFFAOYSA-N 279.265 3.099 0 50 CGAA Cc1ccc(C)c([C@H]2CC(=O)Nc3c2c(O)nn3C(C)C)c1 72119292 JDKHSPLHHPZWLM-CYBMUJFWSA-N 299.374 3.261 0 50 CGAA Cc1cc(Cn2ccnc2-c2ccncc2)cc(C)n1 77387318 OJYFMIKWAGZOBY-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA Cc1cccc(OC(C)(C)c2nc([C@@H]3CCOC3)no2)c1 96139933 PXLLSPVRCZUZFR-GFCCVEGCSA-N 288.347 3.196 0 50 CGAA O=C(C[C@@H]1CCc2ccccc21)N1CC(c2cccnc2)C1 91907133 UYCJPVKMADYOPF-HNNXBMFYSA-N 292.382 3.128 0 50 CGAA C[C@@H](NC(=O)c1cc(-c2ccccn2)n[nH]1)c1ccsc1 97743533 HAGBENPCUWOMOZ-SNVBAGLBSA-N 298.371 3.024 0 50 CGAA COC(=O)c1cc(F)c(Br)cc1Cl 97756819 STIGMHTZDYRUGA-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA Cc1cc2sc(N)nc2cc1-c1ccc(N)cc1 96136301 WTQPGLTXAVGTQU-UHFFFAOYSA-N 255.346 3.436 0 50 CGAA CC(C)c1noc(CCc2nc(-c3ccccc3)no2)n1 95365404 WPSRVCMYBFJYDT-UHFFFAOYSA-N 284.319 3.028 0 50 CGAA COc1cc(O)c(C2SCCCS2)cc1OC 252478243 AGCZEBAWJIRURU-UHFFFAOYSA-N 272.391 3.278 0 50 CGAA CCCC[C@@H](NC(=O)c1ccncc1F)c1cccnc1 534671752 RXVUGSGFKJGFGO-OAHLLOKOSA-N 287.338 3.277 0 50 CGAA Cc1ccc(NCCCN[C@@H](C)C2CCCC2)nc1 820735750 KXVRHQABXOXPBJ-AWEZNQCLSA-N 261.413 3.360 0 50 CGAA OCCN(Cc1ccc(F)cc1)Cc1cccc2cc[nH]c12 952864362 YOZRGOAGFCZITD-UHFFFAOYSA-N 298.361 3.302 0 50 CGAA C[C@@H](c1nc(-c2cc3ccccc3o2)no1)N(C)C 170604059 IUKVNVALXVAINC-VIFPVBQESA-N 257.293 3.105 0 50 CGAA CCOC(=O)N[C@@H]1CCCN(CCC2CCCCC2)C1 170646247 ZUHXKZGISHJAHG-OAHLLOKOSA-N 282.428 3.167 0 50 CGAA Fc1ccc(OC(F)F)c(NCC[C@@H]2CCCO2)c1 189666894 TYYAOTICALCWPZ-JTQLQIEISA-N 275.270 3.408 0 50 CGAA C[C@@H](Cc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1)C(=O)O 191419251 QWTDMLCCABISOW-QWHCGFSZSA-N 287.359 3.245 0 50 CGAA CSCCc1ccc(N[C@H](C)[C@@H]2CCOC2)cc1 195097010 WSSHJZAAEBDISA-TZMCWYRMSA-N 265.422 3.429 0 50 CGAA COc1cccc(N2CCN([C@H]3CC[C@@H](C)C3)CC2)c1 277010 PCIWRDKGBDTJTP-ZBFHGGJFSA-N 274.408 3.006 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccccc2)cc1C 317376 BIFOTFLMTUTDDN-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA CC=CC=CCOC(=O)c1cccc(-c2nnc(C)o2)c1 1857533260 GMJFABCKSAFNPD-UHFFFAOYSA-N 284.315 3.334 0 50 CGAA CCn1ncc(C)c1NC(=O)c1ccc(-c2cnco2)cc1 1529178073 HGBJUZYHCRIFBO-UHFFFAOYSA-N 296.330 3.119 0 50 CGAA COc1ccc(Br)c(CSc2ncc[nH]2)c1 225411802 QXJKHFCEFWOPDB-UHFFFAOYSA-N 299.193 3.473 0 50 CGAA C[C@H](Oc1ccc(F)cc1Cl)C(=O)NC1CCCC1 12380581 UTSYHVGZQNGNMA-VIFPVBQESA-N 285.746 3.305 0 50 CGAA CC(C)(Oc1ccccc1Cl)C(=O)Nc1ccon1 12381199 ULRPDGYITYQHRO-UHFFFAOYSA-N 280.711 3.124 0 50 CGAA COc1cccc2cc(C(=O)Nc3ccncc3)oc12 13719276 PLEBIIFNUKKFGP-UHFFFAOYSA-N 268.272 3.089 0 50 CGAA COc1c(-c2ccc(-c3cn[nH]c3)cc2)ccnc1C 1875244442 KOBMUFHRTRYYAS-UHFFFAOYSA-N 265.316 3.456 0 50 CGAA C[C@@H](CC(=O)O)n1cc(-c2cccc(OC(F)F)c2)cn1 901109286 HHQRBKBRLKWJIY-VIFPVBQESA-N 296.273 3.187 0 50 CGAA CC[C@H](CCN)C(=O)N[C@@H](C)c1cccc2ccccc12 1875281404 SXBMFYPTSBALCA-UONOGXRCSA-N 284.403 3.392 0 50 CGAA CC(C)(C)c1noc([C@@H](Oc2ccccc2)C(C)(C)O)n1 896172851 GYMWIIJUJHCFCR-GFCCVEGCSA-N 290.363 3.258 0 50 CGAA Cc1ccc(SCCN2C[C@H](C)O[C@@H](C)C2)cc1 20653122 SVZNKJSRMKNWGW-KBPBESRZSA-N 265.422 3.196 0 50 CGAA COC(=O)c1c(C)oc2cc(Br)c(OC)cc12 396047 CQRWHPRDSBHNKV-UHFFFAOYSA-N 299.120 3.299 0 50 CGAA biogenic COc1ccc(CNCc2ccc(C)cc2)c(OC)c1 172229 XSJNEMYNZTWHFE-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA biogenic CC1=C(CCN2CCC[C@H](C(N)=O)C2)C(C)(C)CCC1 216192 APSRUWBCIUFNMP-AWEZNQCLSA-N 278.440 3.100 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1ccccc1 368931 XSIZKMVNFSTJAG-QWHCGFSZSA-N 277.327 3.305 0 50 CGAA CC1CCN(C[C@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 459518 FJHWBIQXBLWHIE-ULQDDVLXSA-N 297.483 3.311 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cccs2)c(C)c1 460469 HPYDUYZPJKHBBN-UHFFFAOYSA-N 274.345 3.267 0 50 CGAA COc1cccc(C(=O)NC2C3CC4CC(C3)CC2C4)c1 471065 FRJQIYNRZMEPLI-UHFFFAOYSA-N 285.387 3.250 0 50 CGAA Cc1ccc(CNC(=S)Nc2cc(C)ccn2)cc1 610487 SUOJIDZEIPQKSH-UHFFFAOYSA-N 271.389 3.185 0 50 CGAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCO1 617450 APWOKJKHCPMLHD-KRWDZBQOSA-N 297.354 3.383 0 50 CGAA Fc1ccc2ncc(-c3cnc4cnccn34)cc2c1 2356152018 MTIFVGBJAFNTPV-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 4715791 NAUTYYBXKFWWFA-UHFFFAOYSA-N 274.364 3.051 0 50 CGAA COCCNCc1cccc(OCc2ccccc2F)c1 6703977 LXXSBKIOFZDKGK-UHFFFAOYSA-N 289.350 3.141 0 50 CGAA CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cc2ccccc2o1 248132608 NOQBNFYRLHFTQI-HUUCEWRRSA-N 298.386 3.132 0 50 CGAA CCOc1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1 8112797 FDTJDRCKAABVSO-AWEZNQCLSA-N 297.354 3.275 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(C)c(NC(C)=O)c1 10774109 RYRFQRZOADWNTE-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O 100562298 PUKRDCGVHPWFQD-BBRMVZONSA-N 279.339 3.370 0 50 CGAA Cc1cc(N[C@H]2CCc3ccccc3C2)ccc1C(N)=O 225498620 OKIKGRXEOVBZRC-INIZCTEOSA-N 280.371 3.063 0 50 CGAA O=C(NCc1ccco1)c1cccc(-n2cccc2)c1 20888866 RMVWYTPCKONRHK-UHFFFAOYSA-N 266.300 3.000 0 50 CGAA Cc1cc(N2CCC[C@@H](CO)C2)nc2cc(Cl)ccc12 23550110 TVUAKQJBYSNXGB-GFCCVEGCSA-N 290.794 3.405 0 50 CGAA Cc1ccc(/C=C2\C[C@H](NCc3ccccc3)C(=O)O2)o1 71928198 UXTJIKOPUNENFZ-LRQZKABGSA-N 283.327 3.034 0 50 CGAA CCC1(CC)[C@@H](OC)C[C@H]1N(C)c1nnc(C(F)F)o1 330359610 WFOOOKJKJKCIAB-BDAKNGLRSA-N 289.326 3.037 0 50 CGAA CCN(CC)C[C@@H]1CCCN1C[C@H]1CC=CCC1 199291432 LXIBBZUOSYLDLU-HOTGVXAUSA-N 250.430 3.149 0 50 CGAA CN(C)C[C@@H](CCCO[C@H]1CCCCO1)c1ccccn1 44124656 YYCZUUUEUWNRIS-WBVHZDCISA-N 292.423 3.050 0 50 CGAA CCCOc1ccc(Cl)cc1CNC(=O)[C@@H](C)OCC 426628881 VWEUNJJRYFTVLR-LLVKDONJSA-N 299.798 3.170 0 50 CGAA CC(=O)c1ccc(C[C@H]2COc3ccccc3C2)nc1 91829702 OURXTYXLJWWJOP-ZDUSSCGKSA-N 267.328 3.078 0 50 CGAA Cc1cccc(OCCCN(C)C[C@H](O)c2ccccc2)c1 244678959 INDBDEJCWFMFMY-IBGZPJMESA-N 299.414 3.429 0 50 CGAA CC(=O)NC[C@@H]1CCCCN1Cc1ccc(C(C)C)cc1 626154813 XXBCFVWCTHYLPF-SFHVURJKSA-N 288.435 3.301 0 50 CGAA CCOCC1(CNC(=O)Nc2cc(C)ccc2F)CCC1 299798121 VLMANWDDRVATDA-UHFFFAOYSA-N 294.370 3.462 0 50 CGAA CCCc1ccccc1NC(=O)N(C)Cc1c[nH]nc1C 299789703 AEAAUQPBYHLUBX-UHFFFAOYSA-N 286.379 3.335 0 50 CGAA OCC[C@H](N[C@@H]1CCc2ccc(F)cc21)c1ccco1 186528857 BPBHIXVQMSRTTO-CABCVRRESA-N 275.323 3.119 0 50 CGAA CCOc1ccc(N[C@H](C)c2nccnc2C)c(F)c1 585087281 PVEZWYBTFDRWNR-LLVKDONJSA-N 275.327 3.496 0 50 CGAA O=C([C@@H]1CCC[C@@H](C(F)(F)F)C1)N1Cc2cccnc2C1 568503424 WTMKRZWORHKQER-ZYHUDNBSSA-N 298.308 3.293 0 50 CGAA c1cn2cnnc2c(NC(C2CCCC2)C2CCCC2)n1 771211424 LRQIGPUEQPBIPH-UHFFFAOYSA-N 285.395 3.285 0 50 CGAA CN(Cc1ccc(F)c(Cl)c1)C[C@H]1CCCCO1 92427729 XYWUYWJWSGDZAZ-GFCCVEGCSA-N 271.763 3.480 0 50 CGAA CCN(Cc1nnc(C)o1)c1ccc(Cl)cc1F 241693961 QJDXJWVBSHWITL-UHFFFAOYSA-N 269.707 3.197 0 50 CGAA CCCc1ccc(OCCNc2cncc(C)n2)cc1 1529161434 JFTJQWNDFMBPKV-UHFFFAOYSA-N 271.364 3.228 0 50 CGAA O=C(c1cc2ccccc2o1)N1CCC[C@@H](c2ccn[nH]2)C1 11784595 QUZPUKHPWCDSLC-CYBMUJFWSA-N 295.342 3.176 0 50 CGAA O=C(O)c1ccc(-c2ccc3c(c2)OCCCO3)cc1 12336468 GJYLMDBVMSOLSL-UHFFFAOYSA-N 270.284 3.213 0 50 CGAA CCc1noc(C)c1C(=O)NCCc1cccc(Cl)c1 13327711 MPVLXFYFXBQFCZ-UHFFFAOYSA-N 292.766 3.171 0 50 CGAA CCNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1 13624090 DFFKFNRIYAXUAG-UHFFFAOYSA-N 283.331 3.080 0 50 CGAA CCOc1ccccc1CNCc1ccccc1OC 13720356 NJLFSXAUONKDFA-UHFFFAOYSA-N 271.360 3.384 0 50 CGAA CN(C)c1ncccc1-c1ccc2c(O)nccc2c1 1875246738 ABYUUMFNJXNTGX-UHFFFAOYSA-N 265.316 3.068 0 50 CGAA C[C@H](c1ccccc1)n1c(C=O)nc2ccccc21 1470677 LWVGAVYKVRKLHB-GFCCVEGCSA-N 250.301 3.458 0 50 CGAA in-vitro COc1ccc(-c2nc3scc(C)n3c2C=O)cc1 5175357 IKGDGHBVWWWUGA-UHFFFAOYSA-N 272.329 3.192 0 50 CGAA in-vitro CC[C@H](C)N(CC(=O)O)Cc1cnc2c(F)cccc2c1 901989526 RIOOXFSIYRZXCU-NSHDSACASA-N 290.338 3.059 0 50 CGAA CCCc1cc(C(=O)Nc2ccc(OC)cc2)cc(O)n1 929132089 GXGHRLQNQKEEMY-UHFFFAOYSA-N 286.331 3.001 0 50 CGAA CC(C)c1ccc(NC(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3N)cc1 1875291797 LUBMRHQILVEZRB-RRCSTGOVSA-N 272.392 3.122 0 50 CGAA C[C@@H](C[C@@H](C)NCc1cc[nH]n1)SC1CCCC1 888098662 NSECJHFPKLXPHF-NEPJUHHUSA-N 267.442 3.342 0 50 CGAA CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12 1775997928 PNEUYGZLUKDSBZ-UHFFFAOYSA-N 278.743 3.090 0 50 CGAA Cc1ccc2c(C(=O)N(C)CCCN3CCCC3)c[nH]c2c1 1775987045 LYJYZWULOBCNBR-UHFFFAOYSA-N 299.418 3.034 0 50 CGAA C1=CC[C@H](CN2CCN(C3CCCCC3)CC2)CC1 19790119 HTFRZBDEHDGYDN-INIZCTEOSA-N 262.441 3.293 0 50 CGAA CC1(C)CC[C@H](N2CCC(Cn3cccn3)CC2)C1 347317354 VQIBYMAKZLSHES-HNNXBMFYSA-N 261.413 3.174 0 50 CGAA CCCc1nnc2sc(-c3ccc(C)cc3)nn12 8391975 VKCCZHSWEUYTIW-UHFFFAOYSA-N 258.350 3.114 0 50 CGAA C[C@@H]1CCC(C)(C)CN1c1ccc2nnc(C3CC3)n2n1 2325790932 XZLQIPOUBIBRFL-LLVKDONJSA-N 285.395 3.017 0 50 CGAA CC(=O)Nc1ccc(NCc2ccnc3[nH]ccc23)cc1C 2325853972 JMRLBEBQRDKFDP-UHFFFAOYSA-N 294.358 3.442 0 50 CGAA Cc1cc(C)n(C(=O)c2ccc(C(C)(C)C)cc2)n1 37181 YUHDJMKWOVCHOR-UHFFFAOYSA-N 256.349 3.486 0 50 CGAA Cc1nc2ccccc2n1C[C@@H](O)COC1CCCCC1 243022 RJVNHGWLKNSOMW-CQSZACIVSA-N 288.391 3.055 0 50 CGAA CCOc1cccc(NC(=O)COc2ccccc2)c1 383474 KSGIZFLPNJKCEU-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA Nn1c2ccccc2n2cc(-c3ccc(Cl)cc3)nc12 444856 ZYDAJQSNFXERPR-UHFFFAOYSA-N 282.734 3.323 0 50 CGAA O=C(CC1CCCCC1)Nc1ccc2c(c1)OCO2 780039 VJIXPCBDNAQGAA-UHFFFAOYSA-N 261.321 3.324 0 50 CGAA COc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 2522039 VKFLWHINDMBXOT-UHFFFAOYSA-N 299.326 3.109 0 50 CGAA Cc1ccc(OCCCn2c(=O)oc3ccccc32)cc1 2668018 ZUCFQWXNPLXYOJ-UHFFFAOYSA-N 283.327 3.372 0 50 CGAA CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)s1 2888878 SQGBAYVALVCFEZ-UHFFFAOYSA-N 287.793 3.227 0 50 CGAA COC(=O)c1c(-c2ccc(Cl)cc2)c(C=O)n(C)c1C 4237699 KDTYLEPRBQONRS-UHFFFAOYSA-N 291.734 3.253 0 50 CGAA O=c1c2ccccc2ncn1Cc1c(F)cccc1Cl 6703296 DTJAFOLZIBGUJS-UHFFFAOYSA-N 288.709 3.237 0 50 CGAA COc1cccc(C(=O)Nc2c(F)cccc2F)c1OC 66280559 JMEQPRWCPHWGRT-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA O=C(Nc1ccc(F)cc1)c1ccc(Cn2ccnc2)cc1 32912971 DLSPUVGHNJJDHR-UHFFFAOYSA-N 295.317 3.323 0 50 CGAA Nc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cn1 77031882 SGFLDGZWLFMWLZ-UHFFFAOYSA-N 256.202 3.489 0 50 CGAA CSC1(C(=O)N2CC(Cc3ccccc3Cl)C2)CC1 253428443 IPGIYKLJJKLSHV-UHFFFAOYSA-N 295.835 3.237 0 50 CGAA C[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2F)C1 72117789 CDXCIUHDFUONJC-SNVBAGLBSA-N 269.747 3.280 0 50 CGAA Cc1c(CN(C)C(=O)Cc2ccccn2)[nH]c2ccccc12 215884645 YPIUNZWALXXTPA-UHFFFAOYSA-N 293.370 3.072 0 50 CGAA Cc1nc(CN2CCC[C@@H](C(=O)c3ccccc3)C2)co1 72422639 IQWQTSMHVSPSRJ-OAHLLOKOSA-N 284.359 3.078 0 50 CGAA C[C@H](C(=O)Nc1ncc(C2CCOCC2)s1)C1CCC1 333745729 MIMCWVISURDBAT-JTQLQIEISA-N 294.420 3.412 0 50 CGAA COCC1(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)CCCC1 223167858 CEEVTJDKAMRYOH-JKSUJKDBSA-N 287.403 3.113 0 50 CGAA COc1ccc(-c2nc3ccccc3sc2=O)cc1 196172043 CNJJCOBXQKWFLM-UHFFFAOYSA-N 269.325 3.332 0 50 CGAA CCCCOC(=O)N1CCc2[nH]c(-c3ccccc3)nc2C1 95505063 GDTDCZBHFFNHLM-UHFFFAOYSA-N 299.374 3.372 0 50 CGAA C[C@H](CNc1nnc(C(C)(C)C)o1)N(C)c1ccccc1 95369864 PGXMZNYADWOVEZ-GFCCVEGCSA-N 288.395 3.304 0 50 CGAA C[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)[C@H](c2ccccc2)CO1 253601232 MZQNZPPKOOAHGB-INMHGKMJSA-N 285.387 3.331 0 50 CGAA CCC[C@H]1C=CCN1Cc1cc(C(N)=O)oc1C(C)(C)C 252483625 FGCVFRQASCOAJT-ZDUSSCGKSA-N 290.407 3.217 0 50 CGAA COC(=O)c1cc(Cl)c(Cl)cc1OC(F)F 263623175 FJKLGYKORWPVLS-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA COc1ccc([C@H]2CCN(c3ncc(Cl)cn3)C2)cc1 301488694 JVHUWGCMSACJBR-LBPRGKRZSA-N 289.766 3.133 0 50 CGAA c1ccc2c(c1)oc1c(NCCCc3cc[nH]n3)ncnc12 170606499 NOEBIOFTUSETET-UHFFFAOYSA-N 293.330 3.144 0 50 CGAA C[C@H]1CCC(C)(C)N1C(=O)Nc1ccc(F)cn1 585140894 MDEGLUSIHKYFKX-VIFPVBQESA-N 251.305 3.016 0 50 CGAA C[C@@H]1CCc2ccccc2[C@H]1NC(=O)C[C@@H](C)n1ccnc1 567902735 XWPKMDFSDHKYKD-LBTNJELSSA-N 297.402 3.274 0 50 CGAA CC1=N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c21 1615058569 QZPYHNSZONYHBA-MRXNPFEDSA-N 278.355 3.367 0 50 CGAA Cc1nc(C2OCCO2)sc1-c1cn(C)nc1C(C)C 1616035915 BNFGARVEVARRHO-UHFFFAOYSA-N 293.392 3.021 0 50 CGAA CC1(C)C[C@@H](n2c(=S)[nH]c3ccccc3c2=O)CCO1 292413 JTTYSULBQTUNBZ-JTQLQIEISA-N 290.388 3.189 0 50 CGAA CCCN1CCC(NCCc2ccccc2Cl)CC1 757640 HJXOXRYWXAMVCX-UHFFFAOYSA-N 280.843 3.347 0 50 CGAA Cc1ccc(-c2ccc(CN3C[C@H]4C[C@@H](O)[C@H]4C3)o2)cc1 1772707590 VIYSWEDQSQFTQU-HYVNUMGLSA-N 283.371 3.068 0 50 CGAA CC(C)=CC(=O)N1CCC[C@@H](Nc2ccc(F)cc2)C1 12581510 SVFIWSBJKGHIMH-OAHLLOKOSA-N 276.355 3.195 0 50 CGAA COc1ccccc1CNC(=O)[C@@H](C)Oc1ccc(C)cc1 12620934 JZAFEVOXBFKBSM-CQSZACIVSA-N 299.370 3.087 0 50 CGAA Fc1ccc([C@H]2C[C@@H](c3ccco3)n3ncnc3N2)cc1 13131881 MRLNLYJELGMQKU-OLZOCXBDSA-N 284.294 3.157 0 50 CGAA aggregator Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)cs1 13331598 XNGZABGGVZCGJE-UHFFFAOYSA-N 286.400 3.019 0 50 CGAA CO[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1C(C)C 1875274277 BPUOOPPSVLWVTG-HOTGVXAUSA-N 275.392 3.241 0 50 CGAA Cc1ncnc(C)c1NC(=O)C[C@H](C)CC(C)(C)C 1875336802 HSCJOPYVQJXVEQ-JTQLQIEISA-N 263.385 3.494 0 50 CGAA CCOCc1nc(C)cc(N2CCC=C(c3ccco3)C2)n1 893815069 BWIDREIFRYKVHS-UHFFFAOYSA-N 299.374 3.208 0 50 CGAA Cc1ccc(CN[C@H](C)Cc2ccccc2O)nc1C 1776005822 KAXPYORQFNDPQP-CYBMUJFWSA-N 270.376 3.125 0 50 CGAA CC[C@@H](NC(=O)[C@H](CC(C)(C)C)NC)c1cccs1 387674187 QNCIDGMHFODAAC-NEPJUHHUSA-N 282.453 3.340 0 50 CGAA CC1(C)C[C@H](O)CCN(Cc2cc(F)ccc2Cl)C1 395323871 NTHLHBFDYGWJRA-CYBMUJFWSA-N 285.790 3.462 0 50 CGAA CCOc1cc(C=O)ccc1OCCN1CCC[C@H](C)C1 4841432 NRODUOIFFPEMQE-AWEZNQCLSA-N 291.391 3.009 0 50 CGAA CNCc1cccc(CN=c2c(C)c[nH]c3ccccc23)c1 2325774463 IEHIGYQOWSLYSP-UHFFFAOYSA-N 291.398 3.297 0 50 CGAA Cc1cc(-c2ccc3c(c2)C(=O)NCCO3)c(F)cc1F 2325861309 MIRXRXVWJYEOFF-UHFFFAOYSA-N 289.281 3.062 0 50 CGAA CC(C)OC(=O)c1c(N)sc2c1CC[C@H](C)C2 35882 PMEGAOJOWAZQLA-QMMMGPOBSA-N 253.367 3.020 0 50 CGAA CC(=O)Nc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 341750 ABGKBDAXGKRMCJ-INIZCTEOSA-N 297.383 3.342 0 50 CGAA CCC(=O)Nc1nc(-c2ccccc2)nc(C)c1C(C)=O 353598 VCQBQRFHNFIWSZ-UHFFFAOYSA-N 283.331 3.003 0 50 CGAA COc1ccc(CNC(=O)Nc2ccc(OC)cc2)cc1 406463 OTTXRNDCYWWNKR-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA Brc1ccccc1I 407075 OIRHKGBNGGSCGS-UHFFFAOYSA-N 282.906 3.054 0 50 CGAA CC(C)CCC[C@H](C)NS(=O)(=O)Cc1ccccc1 2990630 IWXCTWNGWBUVNP-AWEZNQCLSA-N 283.437 3.321 0 50 CGAA O=C(Nc1nccs1)c1cc2c(s1)CCCC2 3358049 MEFNBGZVKASXNL-UHFFFAOYSA-N 264.375 3.336 0 50 CGAA CNC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 4006721 MSQQDYQFXSJXNA-UHFFFAOYSA-N 299.414 3.279 0 50 CGAA Fc1ccc(N2CCN(C[C@H]3CC=CCC3)CC2)cc1 6667550 BSMCQFGNFCKUNK-HNNXBMFYSA-N 274.383 3.304 0 50 CGAA O=C(NCc1ccco1)c1cc(-c2ccc(F)cc2)no1 6872456 JSAVIQCPGRLDMJ-UHFFFAOYSA-N 286.262 3.004 0 50 CGAA Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cccnc2)c1 7495489 OPMZNWHVRNKHMT-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA CC1=CC[C@]23CCCCC[C@]2(C1)CS(=O)(=O)C3 101002651 BUWAVFMSSBOUBN-KBPBESRZSA-N 254.395 3.092 0 50 CGAA c1ccc(CCC[C@@H]2CN(Cc3cccnc3)CCO2)cc1 20782271 ITMQYGOCQUBNLP-LJQANCHMSA-N 296.414 3.305 0 50 CGAA Cc1nn(C(C)C)c(N)c1C(=O)c1ccccc1Cl 29208393 VRXRKUJKRBPYAV-UHFFFAOYSA-N 277.755 3.239 0 50 CGAA COc1ccc(OCCN2CCc3ccccc3C2)cc1 22385695 KUHBAJLVWGYQJN-UHFFFAOYSA-N 283.371 3.132 0 50 CGAA COc1cc(CN2CCCC[C@H]2CCN(C)C)ccc1F 72427400 SPERMWRDDNCIPI-HNNXBMFYSA-N 294.414 3.141 0 50 CGAA COc1ccc(-c2cc(C)cc3c2O[C@@H](CN)C3)c(C)c1 67459374 HPAVDRJMOFVIIZ-OAHLLOKOSA-N 283.371 3.241 0 50 CGAA CC(C)[C@@H](CNCc1ccsc1)c1ccnn1C 252492540 MOVZXPUXPSNKOA-CYBMUJFWSA-N 263.410 3.011 0 50 CGAA CCn1nccc1C(=O)Nc1ccc(C(F)(F)F)cc1 1428677 LXCDUGPZXNRHLX-UHFFFAOYSA-N 283.253 3.174 0 50 CGAA Cc1cc(CN2CCCC[C@@H]2CCN(C)C)oc1C 72411356 ZOYBSDVMGXJJCS-OAHLLOKOSA-N 264.413 3.203 0 50 CGAA C[C@H](NC(=O)c1cnc(O)c2ccccc12)c1ccco1 253536892 LYWSRWWXVJJRRT-JTQLQIEISA-N 282.299 3.024 0 50 CGAA C/C(=C\C(=O)N1CCC[C@H](N2[C@@H](C)CC[C@H]2C)C1)C1CC1 254292782 HWQJCNPTLBXAGG-VGVQOOSXSA-N 290.451 3.207 0 50 CGAA O=C(O)c1ccc(-c2ccc(CN3CCCC3)cn2)cc1 216111705 DWEGBJKVZRYEAN-UHFFFAOYSA-N 282.343 3.043 0 50 CGAA Cc1cccc(C)c1OC1CN(Cc2ccoc2)C1 215509612 JRKZTFOIQLRWHZ-UHFFFAOYSA-N 257.333 3.160 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1ccsc1=N 334157864 NSLWXJIHDXIEGQ-JHJVBQTASA-N 296.436 3.033 0 50 CGAA Cc1oncc1CN1CCC[C@H]1COc1ccccc1 375355771 LBQNHACWEWINNW-HNNXBMFYSA-N 272.348 3.026 0 50 CGAA Cc1ccc2c(c1)OCCC[C@@H]2Nc1cnn(C)c1 157346287 KOJFAYWCGOCGKQ-AWEZNQCLSA-N 257.337 3.054 0 50 CGAA Cc1cc(N[C@H](C)Cc2cccs2)n2nccc2n1 72427865 CYOKIENASYCMOH-SNVBAGLBSA-N 272.377 3.142 0 50 CGAA O=C(c1ccccc1)[C@H]1CCCN(c2ccncc2F)C1 95529884 FLXASVNHPYXLJS-AWEZNQCLSA-N 284.334 3.320 0 50 CGAA c1cncc(CCCN(CC2CCC2)C[C@H]2CCCO2)c1 244734417 NFCGTIXUWDWUFX-GOSISDBHSA-N 288.435 3.295 0 50 CGAA Cc1cncc([C@@H](C)NCc2ccc(OCC3CC3)nc2)c1 184333168 XLNMQMDIDKJEAT-CQSZACIVSA-N 297.402 3.425 0 50 CGAA CCO[C@H](C)C(=O)N(C)Cc1ccccc1C(F)(F)F 298479404 WMXWCGDUGHWKEK-SNVBAGLBSA-N 289.297 3.089 0 50 CGAA O=C(/C=C/c1c(F)cccc1Cl)NCc1ccccn1 461270 ZXRLYCJDXCTEDO-BQYQJAHWSA-N 290.725 3.204 0 50 CGAA CCC[C@H](NC(=O)N[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1 110681111 ITRBNPPOBCPGRW-FXUDXRNXSA-N 288.391 3.147 0 50 CGAA O[C@H](c1cccs1)C1CCN(c2ncccc2F)CC1 1704325539 JWIADSJCZUHIEH-AWEZNQCLSA-N 292.379 3.232 0 50 CGAA CCCOc1ccc(-c2c[nH]c(=S)nc2N)cc1 5738488 LPIXRNMYJTZHGP-UHFFFAOYSA-N 261.350 3.177 0 50 CGAA O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)cc1O 12428247 CPPPOEUQYCKODN-UHFFFAOYSA-N 288.343 3.264 0 50 CGAA Cc1cc(CN2CC[C@@H](N(C)C)C2)c2ccc(C)c(C)c2n1 19884739 OZSZTPFWRGHDTK-QGZVFWFLSA-N 297.446 3.296 0 50 CGAA CC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1 6731578 QWDKURFLDOLQHD-UHFFFAOYSA-N 275.352 3.099 0 50 CGAA CCn1ccc2c(-c3nccn3[C@@H]3CCOC3)cccc21 1857683355 VZNCFABHANVKRZ-CYBMUJFWSA-N 281.359 3.486 0 50 CGAA Cc1cnc(CN(C)C(=O)c2cccc3cc(C)oc23)[nH]1 1857691789 DBGKJCLUSZGZQV-UHFFFAOYSA-N 283.331 3.045 0 50 CGAA Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)o1 333684 SSPIACVNXSPAPC-UHFFFAOYSA-N 252.273 3.253 0 50 CGAA in-vitro CCC(CC)n1ccc(C(=O)NN2[C@H](C)CCC[C@H]2C)n1 808008369 SGGLGAPFJLGHMM-CHWSQXEVSA-N 292.427 3.152 0 50 CGAA O=S(=O)(c1ccc(Cl)cc1)[N@]1[C@H]2CCCCCC[C@H]21 1857775741 WSOWVGXJLPXERY-FOLVSLTJSA-N 299.823 3.436 0 50 CGAA CC(C)=CCN1CCC(O)(c2cccc3cnccc23)CC1 952884312 XNXRUXAVILTFAY-UHFFFAOYSA-N 296.414 3.484 0 50 CGAA O=C(O)[C@@]1(n2cc(C3CC3)cn2)CCCC2(CCC2)C1 1875290311 RKEGJQCXXUXBHC-MRXNPFEDSA-N 274.364 3.285 0 50 CGAA C=CC(=O)NCCc1ccc(Oc2ccccc2)c(F)c1 1875367375 VHYGZBYFNZZCDU-UHFFFAOYSA-N 285.318 3.463 0 50 CGAA C[C@@H]1CCN(C[C@H]2OCC[C@H]2F)[C@@H](c2ccco2)C1 1875405326 CVLAITPWVSNFEU-RGCMKSIDSA-N 267.344 3.180 0 50 CGAA CC(C)n1ccnc1CN1CCC[C@H]1c1cccnc1 336820876 FSPKQWCAQAZXSN-HNNXBMFYSA-N 270.380 3.196 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2cccnc2)c(C)c1 478105 ZNRIFCQCXJFMKU-UHFFFAOYSA-N 283.375 3.489 0 50 CGAA CC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F 405613678 QUXRUQHCVUUDHV-UHFFFAOYSA-N 299.317 3.452 0 50 CGAA CN1CCCC[C@H]1c1nc(-c2ccc(F)c(F)c2)no1 952876107 ZHZPDLOJUPDFFT-LBPRGKRZSA-N 279.290 3.172 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 30718 DPBJZOQUJWPIGI-SNVBAGLBSA-N 277.270 3.371 0 50 CGAA CCOC(=O)c1cc(Br)c(Cl)c(C)c1O 40036 JWYDIMZWMHZNPS-UHFFFAOYSA-N 293.544 3.293 0 50 CGAA CCOc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 79747 VXZMELIKRQWSBH-UHFFFAOYSA-N 297.420 3.039 0 50 CGAA CCOc1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1 171110 KDYDWLATELVYAT-UHFFFAOYSA-N 292.338 3.399 0 50 CGAA COc1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1 182861 ZBCNYCOMBDHZAQ-UHFFFAOYSA-N 295.342 3.478 0 50 CGAA Cc1cc(C)c(NC(=O)CN2CCCCCC2)c(C)c1 262164 XRCCCHHMZLPHFV-UHFFFAOYSA-N 274.408 3.426 0 50 CGAA Cc1cc(C)c(OCC(=O)N2CCC[C@H](C)C2)c(C)c1 352018 PMVCSEAARSTBCV-LBPRGKRZSA-N 275.392 3.249 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1 610212 BQSGTBZOYSXJKP-UHFFFAOYSA-N 285.347 3.405 0 50 CGAA CCOc1cccc2sc(NC(=O)C(C)C)nc12 1509081 LUGADJHYTZATNW-UHFFFAOYSA-N 264.350 3.290 0 50 CGAA Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2CO)cc1 2544731 ZSAZCJTZYGCNMW-UHFFFAOYSA-N 282.318 3.479 0 50 CGAA COc1ccc(CNCCc2ccc(F)cc2)cc1 2573298 UMGMIRCFIDBCPX-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA CCCCCOc1ccc(C(CC(=O)O)CC(=O)O)cc1 2836034 GSHCNFSSIDANMB-UHFFFAOYSA-N 294.347 3.289 0 50 CGAA CCCOc1ccc(OCCSc2ncccn2)cc1 2844484 VQSLXTREUCUJHH-UHFFFAOYSA-N 290.388 3.437 0 50 CGAA CCC[C@@H](C)NC(=O)CSCc1ccc(OC)cc1 2853619 MYPQAJRMVWLAIV-GFCCVEGCSA-N 281.421 3.233 0 50 CGAA CCN(CC(=O)Nc1ccc(OC)cc1)c1ccccc1 4759711 KROXZYKPAKWFPF-UHFFFAOYSA-N 284.359 3.160 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)N2CCCC2)cc1Cl 4958112 AGDCXUSKFKYVQB-LLVKDONJSA-N 266.772 3.071 0 50 CGAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccon2)c(C)c1C 6699220 SJIGJLCQADUJJG-UHFFFAOYSA-N 294.376 3.018 0 50 CGAA COC(=O)c1cccc(NC(=O)C2CCCCC2)c1C 6743806 XENKUOPYRBUQBM-UHFFFAOYSA-N 275.348 3.300 0 50 CGAA COC(=O)c1cccc(OC(=O)c2ccccc2C)c1 6746964 KRMACXZLOWGUSU-UHFFFAOYSA-N 270.284 3.001 0 50 CGAA CCCCN(Cc1ccccc1C)C(=O)c1nc(C)c[nH]1 63855710 PDIOJPIZTCBJMX-UHFFFAOYSA-N 285.391 3.469 0 50 CGAA Cc1nc(C)c(-c2nccn2CC[C@H]2CCCN2C)s1 67446782 AHKAWPJAJPEVFM-CYBMUJFWSA-N 290.436 3.108 0 50 CGAA CC(C)n1nccc1/C=C/c1nc2c(F)cccc2c(=O)o1 328593133 FOMQFHXTPIZKAX-VOTSOKGWSA-N 299.305 3.275 0 50 CGAA CC(C)SCCNC1(C(=N)O)C2CC3CC(C2)CC1C3 328600180 WLSVHQODZRHPRC-UHFFFAOYSA-N 296.480 3.448 0 50 CGAA Cc1cccc(CN2CCC([C@H](O)CC(C)C)CC2)n1 77453846 RZXARYCEPJJREB-QGZVFWFLSA-N 276.424 3.009 0 50 CGAA Cc1ccc(NC(=O)C(C)(C)Br)cc1C 41726089 QJHQUVZOOCNIDR-UHFFFAOYSA-N 270.170 3.415 0 50 CGAA c1cnc(N2CCCC2)c(-c2ccc3[nH]ccc3c2)n1 215263266 SJLDWFLGNAFDKC-UHFFFAOYSA-N 264.332 3.225 0 50 CGAA CCn1nccc1NC(=O)[C@H]1CC(C)(C)Oc2ccccc21 336284910 DYZAIBSGXNELAD-ZDUSSCGKSA-N 299.374 3.186 0 50 CGAA Cc1ccnc2ccc(-c3nc([C@H]4CCCO4)no3)cc12 285046589 JQMGHHZLISIANG-CQSZACIVSA-N 281.315 3.445 0 50 CGAA Cc1cccc(C[C@@H](C)n2cnc3ccc(F)cc3c2=O)n1 43027805 UIWSNOTWEPVZHG-GFCCVEGCSA-N 297.333 3.043 0 50 CGAA O=C(CCc1ccc(-c2ccccc2)cc1)N[C@@H]1CCOC1 220561445 OLWVVUFESYZOHP-GOSISDBHSA-N 295.382 3.191 0 50 CGAA CCOC(=O)CCCOc1cccc(Br)c1 98214282 SUJPEDFHTBQFKC-UHFFFAOYSA-N 287.153 3.171 0 50 CGAA CC(C)Cn1ncc(C(=O)N[C@@H](C)C2CC2)c1C(F)F 179349440 YOYOSWCEUJQUCQ-VIFPVBQESA-N 285.338 3.005 0 50 CGAA c1ccc(CC[C@@H]2CCCN2CCc2cn[nH]c2)cc1 244778614 PTSUPUNRQBOYRT-KRWDZBQOSA-N 269.392 3.049 0 50 CGAA Fc1ccc([C@@H]2CCCCN2CCn2cccn2)cc1 267642866 JGZOFAQYUASXPL-INIZCTEOSA-N 273.355 3.249 0 50 CGAA NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 299788040 UUKQRRZCKAKGHR-LLVKDONJSA-N 265.765 3.331 0 50 CGAA CC(C)CC(C)(C)NC(=O)c1cccc2c1CCC2=O 820988944 FNJZULKVTNBUJD-UHFFFAOYSA-N 273.376 3.370 0 50 CGAA COC(=O)c1cc(Br)ccc1C(F)(F)F 47202255 NAYMMKZHAIWOSK-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro C[C@@H](C(=O)Nc1ccccc1[C@@H](O)c1ccccn1)C1CC1 408516509 APDMDRIJMMFPCJ-SJKOYZFVSA-N 296.370 3.148 0 50 CGAA O[C@H]1CCN(c2ncc(-c3ccccc3)s2)CC1(F)F 664259023 KGHWERCKVGQELV-LBPRGKRZSA-N 296.342 3.016 0 50 CGAA CCC1CN(C(=O)c2oc3c(OC)cccc3c2C)C1 1615002916 ZGTGWAGANGKQIP-UHFFFAOYSA-N 273.332 3.232 0 50 CGAA COc1cccc(N2CCN([C@@H]3CC[C@@H](C)C3)CC2)c1 277008 PCIWRDKGBDTJTP-GDBMZVCRSA-N 274.408 3.006 0 50 CGAA CC(C)N(C)C[C@@H](C)NCCc1ccccc1Cl 1506402391 XVXXAKMKIIJEDK-CYBMUJFWSA-N 268.832 3.201 0 50 CGAA CCn1cnc(Cn2ccnc2-c2sccc2C)c1 1857729224 ARVICZFWMAMFPY-UHFFFAOYSA-N 272.377 3.185 0 50 CGAA Cc1nc2cc(-c3csc(C(N)=O)c3)ccc2s1 1875245884 BYPVPHJDMSKFRL-UHFFFAOYSA-N 274.370 3.432 0 50 CGAA CSc1ccc(C)c(C(=O)N2[C@H]3CC[C@H]2CC(=O)C3)c1 225427319 RKSKSYUXHJEHPT-RYUDHWBXSA-N 289.400 3.053 0 50 CGAA COc1cccc(C(=O)Nc2ccc(Cl)cn2)c1OC 13746850 PKUTUFXVYNFOCM-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA CCCCC(=O)Nc1ccccc1NC(=O)C(C)C 13955126 UEMZYXOWVPUDSD-UHFFFAOYSA-N 262.353 3.410 0 50 CGAA Cc1oc(=O)oc1CSc1nc2ccccc2s1 15108964 GLQNMEVKXRDBML-UHFFFAOYSA-N 279.342 3.443 0 50 CGAA Cc1cc(C)c(Cc2noc(-c3cc(C)[nH]n3)n2)c(C)c1 332139755 GKUHKLQYTDVTLW-UHFFFAOYSA-N 282.347 3.284 0 50 CGAA CC[C@H](OC)c1nc(C2(c3ccncc3)CCC2)no1 656034323 SVLPJZIDPLRDKR-LBPRGKRZSA-N 273.336 3.032 0 50 CGAA CN(C)Cc1ccc(-c2cccc(N3CCOCC3)c2)cc1 846780253 SIFABEFVJUOTNZ-UHFFFAOYSA-N 296.414 3.252 0 50 CGAA Cc1nc(CNc2cn(C)nc2-c2ccco2)sc1C 895595617 OHVHEOPLOWCNMO-UHFFFAOYSA-N 288.376 3.366 0 50 CGAA O=C(CSc1nc2ccccc2o1)Nc1nccs1 51565 KFLYDNYLTJKOFD-UHFFFAOYSA-N 291.357 3.015 0 50 CGAA CCOC(=O)Nc1ccc2cc(C(=O)OCC)oc2c1 1857800980 WQJLGQJYYHKQSG-UHFFFAOYSA-N 277.276 3.178 0 50 CGAA C[C@](O)(CNCc1ccc2c(c1)CCC2)C1CCCC1 2325725446 WUJSVHBNOQOEDZ-SFHVURJKSA-N 273.420 3.206 0 50 CGAA COc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1C(C)C 110574028 RFANOEPKXIMCMJ-ARFHVFGLSA-N 287.403 3.446 0 50 CGAA O=C(CCSc1ccccc1)NCc1ccco1 36566 RMLUYWXIGNEBRO-UHFFFAOYSA-N 261.346 3.078 0 50 CGAA COc1ccc(NC(=O)c2ccccc2C)c(OC)c1 215211 VNZNUPVNALOWSG-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA O=C(Cn1ccnc1)c1ccc(Cl)cc1Cl 241954 YAEYBUZMILPYLT-UHFFFAOYSA-N 255.104 3.073 0 50 CGAA O=C(Oc1cc(=O)oc2ccccc12)c1ccccc1 296657 XJVHOURXXNKDMD-UHFFFAOYSA-N 266.252 3.012 0 50 CGAA biogenic CCc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1 609984 YJESZRUJXLCKQO-SNVBAGLBSA-N 275.377 3.233 0 50 CGAA CCOc1cc(C=O)cc(Cl)c1OC(=O)c1ccco1 1061393 UMAKRXBGLRRMMR-UHFFFAOYSA-N 294.690 3.363 0 50 CGAA CO[C@H](C)c1ccc(-c2cnc3cnccn23)cc1 2356160230 JFLREZPPYLNREX-LLVKDONJSA-N 253.305 3.104 0 50 CGAA CC(C)(C)OC(=O)Nc1ccnc(Br)c1 2511835 DCYAZECOQNZWBD-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA CCOCCC(=O)Nc1ccccc1C(F)(F)F 4808969 HQOAPLMXLMKWOA-UHFFFAOYSA-N 261.243 3.071 0 50 CGAA CC1=C(C)C[C@@H](C(=O)NC2CCCCCC2)[C@H](C(=O)O)C1 4893296 BYQUTFYMDFZJDE-HUUCEWRRSA-N 293.407 3.273 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)Nc1ccon1 6699589 TZFOSMGRMYLSSA-UHFFFAOYSA-N 255.636 3.111 0 50 CGAA O=NC=C1C=CN(CCCN2C=CC(=CN=O)C=C2)C=C1 103285154 LJYGXPCCGGSATE-UHFFFAOYSA-N 284.319 3.363 0 50 CGAA in-vitro COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1 9029020 BRIXOJRROBEATK-NSHDSACASA-N 283.327 3.271 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101983925 NTEHHZUWAPHNMS-HOSILWTGSA-N 273.376 3.067 0 50 CGAA O=C(NCCCSc1ccccc1)c1cccc(O)c1 67674883 PAKGHGXSJUWILD-UHFFFAOYSA-N 287.384 3.304 0 50 CGAA CCCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1 67612688 PTRBQWSLLMONPR-UHFFFAOYSA-N 275.377 3.087 0 50 CGAA c1ccc(-n2nc(C3CC3)nc2CCn2cccc2)cc1 65526554 UZSKQJBSNVJKLK-UHFFFAOYSA-N 278.359 3.189 0 50 CGAA O=Cc1cccc(OC(=O)Cc2c[nH]c3ccccc23)c1 31975840 AVQXOUHCGSUCLT-UHFFFAOYSA-N 279.295 3.129 0 50 CGAA CC(C)c1ccc(NC(=O)c2nn(C)cc2Cl)cc1 484489 SFZMSVPPJGQRNW-UHFFFAOYSA-N 277.755 3.449 0 50 CGAA O=C(Nc1cccc(-c2ccc(CO)cc2)c1)C1CC1 32576425 YGDOKFPHWWOLJY-UHFFFAOYSA-N 267.328 3.194 0 50 CGAA CC[C@H](C)c1csc([C@H]2CN3CCC[C@H]3CO2)n1 252716116 XPMGWZIGKOWGRD-GMXVVIOVSA-N 266.410 3.192 0 50 CGAA CC(=O)c1c[nH]c(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)c1 230187732 JVNHZDPORAUDQG-HZUKXOBISA-N 288.391 3.258 0 50 CGAA c1ccc(-c2ncsc2CNc2ncccn2)cc1 32561725 LVXCXOKETXWBTR-UHFFFAOYSA-N 268.345 3.212 0 50 CGAA CC(C)(C)c1ccc(CCN[C@@H]2CCCOC2)cc1 153648299 QGXFEVLQGLRLTO-MRXNPFEDSA-N 261.409 3.295 0 50 CGAA Cc1cc2nc(C(C)C)cc(NCCc3ccncc3)n2n1 72408252 MPEJCBGJYNZABT-UHFFFAOYSA-N 295.390 3.211 0 50 CGAA Cc1cccc(N2C[C@H](C)O[C@H](c3ccsc3)C2)n1 157997677 MVWRQIFTZLVPBB-JSGCOSHPSA-N 274.389 3.418 0 50 CGAA c1cc(-c2nn3c(C4CC4)nnc3s2)c2ccncc2c1 71750881 KUNMCPXQBNNOCP-UHFFFAOYSA-N 293.355 3.278 0 50 CGAA CCOC(=O)[C@@H](C)SC(=S)c1ccccc1 33945703 NXWVPIWRMPQYEX-SECBINFHSA-N 254.376 3.047 0 50 CGAA CC(C)n1ccc(NC(=O)NCCC2=CCCCC2)n1 280813351 SPQXABDADBDOPN-UHFFFAOYSA-N 276.384 3.476 0 50 CGAA C[C@@H](c1ccccc1Cl)N(C)Cc1csnn1 130856427 NIBUAAKPAPVMJQ-VIFPVBQESA-N 267.785 3.385 0 50 CGAA Cc1ccccc1C(=O)Nc1ccc(N(C)C)c(F)c1 48513983 NNSZMXWQFRPCOR-UHFFFAOYSA-N 272.323 3.452 0 50 CGAA CC1(C)OC[C@@H](N2CCCCC2)[C@H](c2ccccc2)O1 95918095 NYILHNFZMOENDP-CVEARBPZSA-N 275.392 3.365 0 50 CGAA Cc1nccn1CCC1CCN(Cc2ccoc2)CC1 97675386 UHWSOGMGXZQBOZ-UHFFFAOYSA-N 273.380 3.087 0 50 CGAA CCS(=O)(=O)c1cccc(-c2ccc3nc[nH]c3c2)c1 96153403 ZFCFTKPDBUXNEJ-UHFFFAOYSA-N 286.356 3.024 0 50 CGAA Cc1ccccc1[C@@H]1CCCN(c2nc(CO)cs2)C1 95509782 FNRMSYXDQIGQGK-CYBMUJFWSA-N 288.416 3.328 0 50 CGAA O=C(Nc1cn[nH]c1)c1ccc(C(F)(F)F)cc1Cl 181803483 NNELFTDDCBPTEI-UHFFFAOYSA-N 289.644 3.334 0 50 CGAA CCOc1cc(Br)cc(F)c1C(C)=O 714059398 BFIAVGGIJACPOP-UHFFFAOYSA-N 261.090 3.190 0 50 CGAA CCN(CC)C[C@@H]1CCCN1C[C@@H]1CC=CCC1 823076026 LXIBBZUOSYLDLU-CVEARBPZSA-N 250.430 3.149 0 50 CGAA C[C@@H](NC(=O)c1ccc2c(c1)CCO2)C1=CCCCC1 820723362 KBJRIPQURPNTSQ-GFCCVEGCSA-N 271.360 3.240 0 50 CGAA C[C@H](N)c1ccc(OC(F)F)c(Br)c1 585672470 ZHXXXUUJSVPKKG-YFKPBYRVSA-N 266.085 3.070 0 50 CGAA Nc1ccc(Cl)cc1-c1n[nH]c(-c2ccsc2)n1 585157931 OYNKYGQOFFKYMV-UHFFFAOYSA-N 276.752 3.436 0 50 CGAA O=C(C/C=C/Cc1ccccc1)N1CCCSCC1 585122171 PJCXWYOOQOCKIS-SNAWJCMRSA-N 275.417 3.141 0 50 CGAA Cc1ccc([C@H](C)NC(=O)N2CCOC3(CCC3)C2)s1 170058965 IABWYMIGTZEBKF-LBPRGKRZSA-N 294.420 3.082 0 50 CGAA O=C(CC1CCC1)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1 170591659 YXSCGOIWCYCTHR-GDBMZVCRSA-N 293.794 3.476 0 50 CGAA COCc1cc(CN[C@H](C)C[C@H]2CCCO2)ccc1F 170670416 YJHXHVRVCMFZRN-IUODEOHRSA-N 281.371 3.019 0 50 CGAA O=C(NC[C@H]1CCOC2(CCC2)C1)c1cc2ccccn2c1 574015316 QHTFWRAYCCGJJW-AWEZNQCLSA-N 298.386 3.018 0 50 CGAA COc1cc(SC)ccc1NC(=O)c1csnc1C 193265663 PRJVWVXRWGNXBN-UHFFFAOYSA-N 294.401 3.434 0 50 CGAA Nc1ccc(C(=O)OCc2ccnc(Cl)c2)c(Cl)c1 726201316 QAZQTKCLUGAJAD-UHFFFAOYSA-N 297.141 3.328 0 50 CGAA O=C(Nc1ccccc1)N1CCOc2cc(F)ccc2C1 1663417998 VDYQKVUFFYKVGK-UHFFFAOYSA-N 286.306 3.252 0 50 CGAA Cc1ccc(N2C(=O)C(Cl)=C(Cl)C2=O)cc1Cl 114963 QULXZBHFOLAKIA-UHFFFAOYSA-N 290.533 3.211 0 50 CGAA CC(C)c1csc(-c2nccn2CCC(C)(C)O)n1 1857673771 XNGWNLJWVQBRFW-UHFFFAOYSA-N 279.409 3.291 0 50 CGAA CNc1nc(C)cc(N(C)Cc2cc3cc(F)ccc3[nH]2)n1 1529171800 CCZBNBIMGXOBJT-UHFFFAOYSA-N 299.353 3.084 0 50 CGAA CCCC[C@H](CC)[C@H]1OC[C@@H](CN2CCCC2)O1 13153792 YGCPCVLTZNXDDJ-ZNMIVQPWSA-N 255.402 3.040 0 50 CGAA CCCCn1c(C)nc2c(=O)oc3ccccc3c21 13372115 PFEXMDYIKGGSQC-UHFFFAOYSA-N 256.305 3.251 0 50 CGAA O=C(C1CC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 13744449 ZVUHMCKZDLFXKB-UHFFFAOYSA-N 299.201 3.052 0 50 CGAA Cc1cc(O[C@H](C)C(=O)NC2CC2)cc(C)c1Cl 14396487 MGTCXRLBHAELJK-SNVBAGLBSA-N 267.756 3.003 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N(C)Cc2ccccc2)c1 14399015 YHBDAQIJGYFDIR-OAHLLOKOSA-N 283.371 3.421 0 50 CGAA CC(C)N(CC[C@@H](CNC=O)c1ccccc1)C(C)C 169725205 NEBCYYUFMXAHFZ-KRWDZBQOSA-N 276.424 3.025 0 50 CGAA Sc1nnc(-c2cccc(Br)c2Cl)o1 160404918 WYQLTZLKHZGORG-UHFFFAOYSA-N 291.557 3.441 0 50 CGAA O=C(OCc1ccccc1)[C@H]1CCc2ccccc2N1 2580956 QYJUQBYJMHNIIJ-MRXNPFEDSA-N 267.328 3.157 0 50 CGAA in-vitro O=C(NCCc1cccc2cccnc12)[C@@]12CCC[C@@H]1C2 421431680 YYLWUSIDLFPGJH-CRAIPNDOSA-N 280.371 3.084 0 50 CGAA C[C@@H]1CC[C@@H](CCC(=O)N2CCC[C@H]2c2cccn2C)O1 266569126 KYJJTCSSEIDQCK-YCPHGPKFSA-N 290.407 3.036 0 50 CGAA c1ccc(Cn2cc(-c3cccc4nc[nH]c34)cn2)cc1 1240003235 PPYWMXWQEGZVDT-UHFFFAOYSA-N 274.327 3.475 0 50 CGAA CCN1C(=O)O[C@@](C)(CC(C)(C)c2ccccc2)[C@]1(C)O 1430402 PLALQMODYHNVOD-IRXDYDNUSA-N 291.391 3.294 0 50 CGAA CC(=O)c1cc(Cl)cc(Br)c1F 575676849 XJCRZCKICOQPGF-UHFFFAOYSA-N 251.482 3.444 0 50 CGAA Nc1cccc(F)c1-c1cnn(Cc2ccccc2)c1 2325865672 LRVMKWHITCLXDW-UHFFFAOYSA-N 267.307 3.320 0 50 CGAA O=C(N[C@@H]1[C@H]2CCc3ccccc3[C@H]21)c1ccccc1 246175627 IIHSSEFLIGMCPO-GVDBMIGSSA-N 263.340 3.145 0 50 CGAA COC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1 122212 YJEQJJSUJVLTFL-UHFFFAOYSA-N 293.326 3.468 0 50 CGAA NC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12 185890 ONUIYEOAWPFEGC-UHFFFAOYSA-N 290.322 3.191 0 50 CGAA O=C(Nc1nc(COc2ccccc2)cs1)C1CCC1 353036 QPXMBFJVGALVDK-UHFFFAOYSA-N 288.372 3.461 0 50 CGAA COc1ccccc1NC(=O)Nc1ccc(NC(C)=O)cc1 395202 NQALBQSEABVSKK-UHFFFAOYSA-N 299.330 3.298 0 50 CGAA COc1cccc(CNC(=S)Nc2ccc(F)cc2)c1 537976 QFKXJEAMKXGLFJ-UHFFFAOYSA-N 290.363 3.321 0 50 CGAA CCC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1 618782 MENQZABFWGUMEC-UHFFFAOYSA-N 295.294 3.170 0 50 CGAA O=C(Nc1cc(F)ccc1F)c1ccc2nccnc2c1 1062455 NBWDTMDUPXRWFQ-UHFFFAOYSA-N 285.253 3.160 0 50 CGAA COc1cc2c(C=O)c(C)n(C)c2cc1Br 2559712 XTMHKTBAZOISCV-UHFFFAOYSA-N 282.137 3.070 0 50 CGAA in-vitro Cc1cc(C)n(CCCCOc2ccccc2F)n1 2947918 PWRWRGIYFWTSQD-UHFFFAOYSA-N 262.328 3.498 0 50 CGAA COCCn1c(-c2ccc(C)cc2)cc(C(=O)O)c1C 4671544 IOGINPKDOAQQDC-UHFFFAOYSA-N 273.332 3.117 0 50 CGAA c1ccc(CCCc2nc(-c3ccncc3)no2)cc1 4691175 JTHODNWYRJTRTL-UHFFFAOYSA-N 265.316 3.307 0 50 CGAA C[C@H]1CCCN(C(=O)CSCc2ccc(F)cc2)C1 6702166 KKXLWIQCKJTXQD-LBPRGKRZSA-N 281.396 3.317 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccccc1F 6741881 RZIRVOLUJAHWTH-UHFFFAOYSA-N 288.278 3.476 0 50 CGAA COc1ccc(CC[C@@H](C)NCc2ccccn2)cc1 23283561 KKBVINXNQHSXCL-CQSZACIVSA-N 270.376 3.201 0 50 CGAA CCn1cc(C(=O)N2CCC[C@H](c3cccc(C)c3)C2)cn1 20109953 ADCMXRSMILINLL-INIZCTEOSA-N 297.402 3.231 0 50 CGAA c1ccc(-c2ncn(C[C@H]3CCCO3)c2-c2ncc[nH]2)cc1 67587966 QWEUFFNSQYBQTJ-CQSZACIVSA-N 294.358 3.119 0 50 CGAA CC(C)Oc1ccccc1-c1cccc2c1O[C@@H](CN)C2 67673544 MUHNMAVSZNNQFU-CQSZACIVSA-N 283.371 3.403 0 50 CGAA CN(Cc1cccnc1)C[C@H]1CCN(C[C@@H]2CC=CCC2)C1 252003343 WYRRBTMKGZQRJV-IEBWSBKVSA-N 299.462 3.192 0 50 CGAA Clc1cc(NCCC[C@@H]2CCOC2)nc2[nH]ccc12 72135589 JRZRBIQWNOPDNZ-SNVBAGLBSA-N 279.771 3.445 0 50 CGAA Cc1ccc(Cl)c(NC(=O)CSc2nccn2C)c1 71257955 REHPPXZUVSKBGI-UHFFFAOYSA-N 295.795 3.113 0 50 CGAA CO[C@H]1C[C@@H](N(C)c2cc(C(C)C)nc(C(C)C)n2)C1 253417769 GIFJQKOVNPZOAP-BETUJISGSA-N 277.412 3.337 0 50 CGAA Cc1ccc(C)c(-c2ccccc2O[C@H](C)C(N)=O)c1 32511638 WBBGTAZTVVJGCP-CYBMUJFWSA-N 269.344 3.223 0 50 CGAA CS[C@@H]1CC[C@H](NC(=O)c2c(F)ccc(F)c2F)C1 126709562 XHJHSLWTRCAELC-JGVFFNPUSA-N 289.322 3.118 0 50 CGAA Cn1cc(N[C@H]2CCSc3ccc(F)cc32)cn1 157323788 FBXYHKQOAOVMRB-LBPRGKRZSA-N 263.341 3.208 0 50 CGAA COc1ccc2c(c1)[C@H](NC(=O)C(C)C)CC(C)(C)O2 72437313 TWSJPQGOTHNNSZ-CYBMUJFWSA-N 277.364 3.070 0 50 CGAA Cc1coc(C)c1C(=O)N1CC[C@]2(C1)OCc1ccccc12 376726135 OLKDJKSRHHCERE-GOSISDBHSA-N 297.354 3.168 0 50 CGAA CCOC(=O)c1sc(N2CCCCCC2)nc1C 40451259 VBJXCGICGLHAKM-UHFFFAOYSA-N 268.382 3.009 0 50 CGAA CC(C)n1nccc1NC(=O)N1CCc2ccccc2C1 43452086 SGPCLROGKJNPNZ-UHFFFAOYSA-N 284.363 3.054 0 50 CGAA Cn1nccc1C1CCN(c2ccc3ccccc3n2)CC1 264653909 JOQOIGGPXQDANY-UHFFFAOYSA-N 292.386 3.352 0 50 CGAA CCNC(=O)Cc1ccc(-c2cccc(N(C)C)c2)cc1 426699868 DNORVTCWAZXDTG-UHFFFAOYSA-N 282.387 3.098 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@](CO)(CC3CC3)C2)cs1 91270020 QRXRGIFWKSTVNI-MRXNPFEDSA-N 293.432 3.071 0 50 CGAA COc1ccnc(NC(=O)Oc2ccc(Cl)cc2)c1 263622754 APNGJRGUTAQUPB-UHFFFAOYSA-N 278.695 3.355 0 50 CGAA CC[C@H](c1ccc(C)cn1)n1cnc2c(F)cccc2c1=O 584891223 CIJGLAWMZXFKDF-OAHLLOKOSA-N 297.333 3.238 0 50 CGAA C=CC(=O)Nc1ccc(CN2CCC(C)CC2)cc1 1346082552 ZKFWWGRNNFAXQY-UHFFFAOYSA-N 258.365 3.043 0 50 CGAA COc1ccc(OC)c(-c2cc(C)c3nc(C)nn3c2)c1 952990596 XGGTZOVSHYQTEY-UHFFFAOYSA-N 283.331 3.030 0 50 CGAA C=CC(=O)OCCOc1ccccc1Cc1ccccc1 167489019 RGXBSYVDGXLTOL-UHFFFAOYSA-N 282.339 3.385 0 50 CGAA CCO[C@@H]1C[C@@H](N(C)C(=O)NC2CCCC2)C12CCCC2 170637373 GLOTWGKYFYLAEU-HUUCEWRRSA-N 294.439 3.308 0 50 CGAA CC(C)C[C@H](CN)CC(=O)OCCCC1CCC1 585124092 QFCDRQGUEHSYDY-AWEZNQCLSA-N 255.402 3.121 0 50 CGAA O=C(Cc1ccc(O)nc1)N1CCCCCc2ccccc21 669266340 ISQLWZIUFPIDPN-UHFFFAOYSA-N 296.370 3.089 0 50 CGAA C[C@H](Nc1ncnc2sc3c(c12)CCC3)c1ncccn1 1615587012 HZLJTTVIFIBCFG-VIFPVBQESA-N 297.387 3.143 0 50 CGAA COc1ccc(NC(=O)COc2ccc(C)cc2)cc1 47227 FRZYSRGIJHSQIU-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccccc1 288015 SQKWBKFREHTUCQ-UVTDQMKNSA-N 267.259 3.170 0 50 CGAA O=C(O)[C@@H]1[C@@H]2CC[C@]1(c1cccc(Br)c1)C2 1857529986 XLXLTOCQSYCDKE-YDEJPDAXSA-N 281.149 3.201 0 50 CGAA Cc1c(-c2ccccc2)nn(C)c1NC(=O)C1CCC1 1529155580 UPJAXABCURYTAU-UHFFFAOYSA-N 269.348 3.134 0 50 CGAA CCSc1cccnc1C(=O)N[C@@H](CC)CSC 450402043 BJESHSIDFSVVNN-JTQLQIEISA-N 284.450 3.065 0 50 CGAA CC(C)COc1ccc(C(=O)NC2CCCC2)cc1 4842865 MZOVFEXRNPUQOS-UHFFFAOYSA-N 261.365 3.394 0 50 CGAA CCOC(=O)[C@@H](C)c1cccc(Br)c1 34104045 BUNIVTOYIVFKSP-QMMMGPOBSA-N 257.127 3.116 0 50 CGAA in-vitro Cc1cc(C)cc(OC[C@H](O)CSc2ccccn2)c1 11692546 YSFYPOLNLPFSHA-AWEZNQCLSA-N 289.400 3.230 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cn1 16603628 HGWWTLRHBAKQDI-NSHDSACASA-N 290.750 3.449 0 50 CGAA COc1cccc2c(C)cc(N3C[C@H](C)O[C@H](C)C3)nc12 16671232 NDZFBWYUBQTKDU-BETUJISGSA-N 286.375 3.165 0 50 CGAA C[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cn2)C1 408437230 RIWUOJWGAPCAGC-WCBMZHEXSA-N 253.733 3.045 0 50 CGAA CCn1c(Cc2ccc(Cl)cc2)n[nH]c1=S 2518750 MHQJBBXIVRRAOJ-UHFFFAOYSA-N 253.758 3.205 0 50 CGAA in-vitro Cc1n[nH]c(C)c1NC(=O)c1ccc(N2CCCCC2)cc1 266905389 FTEIBQFFOSBIFH-UHFFFAOYSA-N 298.390 3.269 0 50 CGAA C=CC(=O)N1CC[C@@H](c2cccc(C(F)(F)F)c2)C1 863971540 XZQQPAODNYBOIW-LLVKDONJSA-N 269.266 3.207 0 50 CGAA C[C@H](NC(=O)C[C@H]1CC[C@@H]1N)c1cccc2ccccc12 1875317282 SZJURFSXWYZZEZ-QEORTHHSSA-N 282.387 3.144 0 50 CGAA Cc1nnc(CN2CCC[C@@H](C(C)(C)C)CC2)s1 358500229 PRURKMJMZSTCQB-GFCCVEGCSA-N 267.442 3.495 0 50 CGAA CC(C)CN(Cc1ccccn1)c1ccc2nccnc2n1 895858981 YPEKNFWSWRIOIJ-UHFFFAOYSA-N 293.374 3.082 0 50 CGAA O=C(Nc1ccccc1F)c1cc2ccccc2oc1=O 130213 HUKITOYXMXGFQC-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA COc1ccc(CNCc2ccccc2OC)c(OC)c1 172087 WJUFCSJGRUSPIU-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 246049 RZLMOMMCLXEKBN-UHFFFAOYSA-N 279.336 3.189 0 50 CGAA COc1ccc2[nH]c(C)c(-c3csc(N)n3)c2c1 314070 VKPPEJCJEVDLLQ-UHFFFAOYSA-N 259.334 3.191 0 50 CGAA Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2O)cc1 362919 KMVYNPYRUGIJPM-UHFFFAOYSA-N 291.734 3.372 0 50 CGAA Cc1c(C(=O)NCc2ccncc2)oc2ccc(F)cc12 387721 BHYMYCQUQQQHPB-UHFFFAOYSA-N 284.290 3.205 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cc1 399821 KTXBQRXVLXBSCO-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA CO[C@H]1CCCC[C@H]1NCCc1ccc(Cl)cc1 758894 BFQCMDCVDDESNJ-CABCVRRESA-N 267.800 3.430 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2cccc(F)c2)c1 1753339 TUUXZSFROGBKSI-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA OCc1cn(-c2cccc(Cl)c2)nc1-c1cccnc1 2541935 QDBLXKPDLOBYPB-UHFFFAOYSA-N 285.734 3.080 0 50 CGAA CCOc1cccc(-c2ccccc2CC(=O)O)c1 2581012 HBOWLVHGSTUVTC-UHFFFAOYSA-N 256.301 3.379 0 50 CGAA CCCCC(=O)Nc1cccc(NC(=O)C(C)C)c1 2812214 YSQVBEDEAJLMJG-UHFFFAOYSA-N 262.353 3.410 0 50 CGAA O=C(OCc1ccccc1)c1ccc(Br)o1 2881793 RCCQCXQLTCCKAA-UHFFFAOYSA-N 281.105 3.399 0 50 CGAA C[C@@H]1CN(C)[C@H](C)C[C@@H]1OC(=O)c1ccccc1Cl 3901929 LGWYXROPIZJPDW-GYSYKLTISA-N 281.783 3.226 0 50 CGAA CCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C 4033051 ZUKDRXGPZAINGG-UHFFFAOYSA-N 294.358 3.443 0 50 CGAA CNCc1cccc(OC)c1OCc1ccc(F)cc1 4657475 MIKBBCQZKKHJSS-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA CCOC(=O)c1sc(NC(=O)CC(C)(C)C)nc1C 4814323 BWISDCWCJKXUQB-UHFFFAOYSA-N 284.381 3.003 0 50 CGAA COc1cc(Oc2ccc(C)nn2)ccc1CN1CCCC1 67514133 NOMDNWHKFYDAHI-UHFFFAOYSA-N 299.374 3.182 0 50 CGAA COc1cc(N2CCC(C(F)(F)F)CC2)ccc1N 85652815 KGLPPUNTAMXGDK-UHFFFAOYSA-N 274.286 3.056 0 50 CGAA COc1c(Cl)cccc1NC(=O)Cc1ncccc1F 471860745 YMZLFRYVRZBTLQ-UHFFFAOYSA-N 294.713 3.064 0 50 CGAA O=C(c1ccco1)N1CC[C@@](F)(c2cc(F)cc(F)c2)C1 252487095 HSLHNTAVVHXWJQ-HNNXBMFYSA-N 295.260 3.269 0 50 CGAA O=C(O)CCN1CCC[C@H](CCc2ccc(F)cc2F)C1 72154261 VMABYNORKSIMQP-GFCCVEGCSA-N 297.345 3.084 0 50 CGAA COc1ccc2ccccc2c1CNC[C@](C)(O)C1CC1 313876582 AQKLBGXPJDELHQ-SFHVURJKSA-N 285.387 3.099 0 50 CGAA CCCn1cc(C(=O)N2CCC[C@H]2c2ccco2)c(C)n1 215847130 XFBZGOBGDRKARK-AWEZNQCLSA-N 287.363 3.172 0 50 CGAA CC[C@H]1COCCN1C(=O)c1ccc2sccc2c1 77423941 YXDNGLJUTHZHFC-ZDUSSCGKSA-N 275.373 3.152 0 50 CGAA CCOC(=O)Nc1nc2cc(OCC(C)C)ccc2[nH]1 43191554 FMHWVINDGDXFOC-UHFFFAOYSA-N 277.324 3.166 0 50 CGAA NC(=O)Cc1ccc(-c2ccc(Br)cc2)cc1 196222300 XBODOMUIVYODKG-UHFFFAOYSA-N 290.160 3.144 0 50 CGAA CN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1nc2ccccc2o1 241383237 MTPPNWLIQLJFLU-YABSGUDNSA-N 270.332 3.227 0 50 CGAA CCCNC(=O)c1cccc(-c2ccncc2F)c1 96152714 YBQZTPUKWGCGEL-UHFFFAOYSA-N 258.296 3.028 0 50 CGAA COc1ccc(-c2nc(C3CCC3)n[nH]2)c2cccnc12 96163366 YDHILCMJBIAXQO-UHFFFAOYSA-N 280.331 3.296 0 50 CGAA CCN1CCC[C@H]1CN1C(=O)c2cccc3cccc1c23 95382549 QCDGRCDDKAHUMI-AWEZNQCLSA-N 280.371 3.284 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(F)c[nH]1 293162716 UPNLBYXKXFIQIB-UHFFFAOYSA-N 258.296 3.055 0 50 CGAA Cc1ccc(-c2noc(N3C[C@@H](C)OC(C)(C)C3)n2)cc1 180226211 YLPUORDSUGQOCL-GFCCVEGCSA-N 287.363 3.049 0 50 CGAA N#Cc1ccnc(N[C@H]2CC[C@H](c3cccc(F)c3)C2)n1 296792295 OIDWQZHXTKDBRQ-JSGCOSHPSA-N 282.322 3.236 0 50 CGAA C[C@@H](N)c1ccc(OC(F)F)c(Br)c1 585672468 ZHXXXUUJSVPKKG-RXMQYKEDSA-N 266.085 3.070 0 50 CGAA CC[C@H](c1ncccc1C)n1cnc2cc(C)ccc2c1=O 584901226 UZFDQNXTENRKCA-MRXNPFEDSA-N 293.370 3.408 0 50 CGAA COC(=O)Cc1cc(Cl)nc2cc(C)cc(C)c12 675081810 MZLNQJJSEWSJAH-UHFFFAOYSA-N 263.724 3.221 0 50 CGAA C[C@@H](CN(C)C1CCS(=O)CC1)c1cccc(Cl)c1 170603038 XXXIFMWHXAEAGL-UUZUZFRQSA-N 299.867 3.286 0 50 CGAA COc1cc(NC(=O)c2cscn2)ccc1Cl 194730174 UKWCPHMLSSKUOV-UHFFFAOYSA-N 268.725 3.057 0 50 CGAA c1ccc(N2CCN(c3nsc4ccccc34)CC2)nc1 1506408719 ZQACIMRKFVTDTJ-UHFFFAOYSA-N 296.399 3.018 0 50 CGAA CSc1cccc(CN(C)C(=O)[C@@H](C)OC(C)C)c1 1529159439 QVTADLNSWALBAX-GFCCVEGCSA-N 281.421 3.180 0 50 CGAA CCOc1cccc(C(=O)Nc2ccc(OC)cc2)c1 5466728 BZORFMGAKQQJMZ-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA CCC[C@@H](NC(=O)c1ccccc1)n1nnc2ccccc21 5310836 MQHUHBAQFGATRB-INIZCTEOSA-N 294.358 3.160 0 50 CGAA CCCC(=O)Nc1cccc(C(=O)NC2CCCCC2)c1 12138126 APIOZJBJSQTPGI-UHFFFAOYSA-N 288.391 3.488 0 50 CGAA COc1ccc(O[C@H](C)C(=O)N(C)Cc2ccccc2)cc1 12380300 SATDNXBUBFOFTG-CQSZACIVSA-N 299.370 3.121 0 50 CGAA CC(C)CSc1ncc(CO)n1Cc1ccccc1 12382382 YXCFIYKJVYBLPN-UHFFFAOYSA-N 276.405 3.172 0 50 CGAA Cc1scc(C(=O)NCc2ccccc2F)c1C 13327444 HBUFJCTXBSRVKM-UHFFFAOYSA-N 263.337 3.434 0 50 CGAA COc1cccc2ccc(-c3nccn3[C@H]3CCOC3)nc12 1857670474 PARVRJJTVJKRHS-ZDUSSCGKSA-N 295.342 3.068 0 50 CGAA CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 29462 LBULFICUNDOGFX-UHFFFAOYSA-N 293.363 3.037 0 50 CGAA CCCOc1ccc(C(=O)NCc2ccccc2)cc1 2278786 PJCCCBUDDBXSBO-UHFFFAOYSA-N 269.344 3.405 0 50 CGAA O=C1C[C@H](c2ccc(-c3cccc4c3CCOC4)s2)CN1 1875292004 SZNSCAGCELNECE-LBPRGKRZSA-N 299.395 3.091 0 50 CGAA CC(C)c1nccc(C(=O)N2CC[C@@H](c3ccccc3)C2)n1 1875317542 BMRQLTOZFLNWNF-OAHLLOKOSA-N 295.386 3.230 0 50 CGAA c1ccc2c(OC[C@H]3C[N@]3C3CCC3)cccc2c1 1875380623 UKFFNCVETLTLAY-CRAIPNDOSA-N 253.345 3.455 0 50 CGAA Cc1nnc(CN(C)Cc2cnc3ccccc3c2)s1 662257433 RTSNDDVHTJBUNX-UHFFFAOYSA-N 284.388 3.027 0 50 CGAA Cc1cc(-n2nnc3ccccc32)nc2ccccc12 193763 RKYSYAAGYUDXCL-UHFFFAOYSA-N 260.300 3.277 0 50 CGAA Fc1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 4744844 BDHWVEDWHCRGSW-UHFFFAOYSA-N 284.246 3.271 0 50 CGAA Cc1nn([C@H]2CCCCO2)c2ncc(Br)cc12 952959217 ILWNQZZQDXHNCL-LLVKDONJSA-N 296.168 3.201 0 50 CGAA CCOC(=O)c1cc(C)nc2ccc(Br)cc12 66776 KOVIYCANWGLBHA-UHFFFAOYSA-N 294.148 3.482 0 50 CGAA COc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1 95306 YDMCWSFCZQIDSC-UHFFFAOYSA-N 274.297 3.236 0 50 CGAA CC(=O)O[C@]1(c2ccccc2)CCCC[C@H]1CN(C)C 185589 LZVWWRCQKVEPAX-IRXDYDNUSA-N 275.392 3.197 0 50 CGAA COc1ccc(Cl)cc1C(=O)N1C[C@H](C)C[C@@H](C)C1 285606 QUMLKJMHTWAWLD-GHMZBOCLSA-N 281.783 3.467 0 50 CGAA COc1ccc(CCNC(=O)c2cccc(Cl)c2)cc1 436138 LULILYIFOPLHJY-UHFFFAOYSA-N 289.762 3.321 0 50 CGAA COc1ccc([C@H]2CC(c3ccc(C)o3)=NN2C(C)=O)cc1 449369 NCQACZRYQIHARN-MRXNPFEDSA-N 298.342 3.294 0 50 CGAA Cc1nc(C(C)C)nc(C)c1OCc1ccc2c(n1)NCC2 2356147638 GXXYCSDGVUZPMT-UHFFFAOYSA-N 298.390 3.159 0 50 CGAA C[C@H](Cc1cnccn1)N(C)Cc1cccc2ncsc12 2356148914 ZVSLLSBSTGHUIU-GFCCVEGCSA-N 298.415 3.149 0 50 CGAA CCOC(=O)c1ccc(NC(=O)N2CCC[C@@H](C)C2)cc1 6727100 VLRGPCDQCCOVEC-GFCCVEGCSA-N 290.363 3.127 0 50 CGAA CCCc1nnc2sc(-c3ccccc3OCC)nn12 8392230 SCNPJJSBAVQIAR-UHFFFAOYSA-N 288.376 3.204 0 50 CGAA CC(C)c1cc(O)n2ncc(-c3ccccc3)c2n1 100756845 DQZDNYKBELOOIO-UHFFFAOYSA-N 253.305 3.225 0 50 CGAA CCc1cnc(C)nc1NC[C@H](O)c1ccccc1Cl 65396606 ZKHOFUQMAUMHGS-AWEZNQCLSA-N 291.782 3.146 0 50 CGAA Fc1ccc(F)c(I)c1Cl 66318939 RWMRNDMPTRBQCF-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA CC(=O)Cn1nc(C)c(-c2ccc(-c3ccn[nH]3)cc2)c1C 67771278 JSZPRMDDZXRGJP-UHFFFAOYSA-N 294.358 3.146 0 50 CGAA Cc1ccc(N[C@@H](c2ccccc2)c2nc[nH]n2)c(F)c1 343691116 CJEYBECMQNHGKM-HNNXBMFYSA-N 282.322 3.454 0 50 CGAA CSCCCN(Cc1ccccc1)C[C@H]1CCCO1 173561030 CSLOYOCPICOEOH-MRXNPFEDSA-N 279.449 3.421 0 50 CGAA Cc1cc(N)c(Br)c(F)c1Br 67802772 YCXJQAUUGRQQPY-UHFFFAOYSA-N 282.938 3.241 0 50 CGAA Fc1ccc(Br)c(F)c1Br 63926325 BWTOBPAYDSAFAG-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA Clc1cccc(CN2CCC[C@@H](Cn3ccnc3)C2)c1 65372722 JNLKKOQNPSADFI-OAHLLOKOSA-N 289.810 3.449 0 50 CGAA Cn1c(N2CCC[C@H]2c2cccnc2)nc2ccc(F)cc21 431032876 FJRYOSCYCRFDPK-HNNXBMFYSA-N 296.349 3.449 0 50 CGAA O=C(Nc1ccc(O)cc1F)c1scnc1C1CC1 121849951 MKQVXRKEVKZRND-UHFFFAOYSA-N 278.308 3.118 0 50 CGAA COC1(C)CN(Cc2ccc(Oc3cccnc3)c(C)c2)C1 328594864 DYWYEBPVGDFPSH-UHFFFAOYSA-N 298.386 3.403 0 50 CGAA CCn1c([C@H]2CCCN2c2nnc(C)o2)nc2ccccc21 253392674 PWBQKHWVMLLATG-CQSZACIVSA-N 297.362 3.089 0 50 CGAA CC(=O)N1C[C@@H](C)N(Cc2ccccc2)c2ccccc21 438620111 GDVBEYMBIGHISG-CQSZACIVSA-N 280.371 3.448 0 50 CGAA Cn1cncc1CN1CCCC[C@H]1c1nc2ccccc2[nH]1 215043292 VFZOLUZKQUCSPR-INIZCTEOSA-N 295.390 3.024 0 50 CGAA COC(=O)[C@H](C/C=C(/C)CCC=C(C)C)C(C)=O 71772902 BSTPZJQNOMFGJU-FWLQQBITSA-N 252.354 3.447 0 50 CGAA CNCc1ccc(Br)cc1C(F)(F)F 229505230 HNFAJKNUKMQZRG-UHFFFAOYSA-N 268.076 3.187 0 50 CGAA C[C@@H]1CCCN1C(=O)Nc1ccc2ncsc2c1 174962114 CECHNZMBOBTGLW-SECBINFHSA-N 261.350 3.313 0 50 CGAA C[C@@H]1CCC[C@@H](n2ccc3c(cnc4ccnn43)c2=O)[C@@H]1C 40387561 BZECQCGKAXSUGT-YRGRVCCFSA-N 296.374 3.041 0 50 CGAA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccccc1Cl 229970738 PVEPDUOFGDWXFM-DUBDDPSESA-N 287.746 3.042 0 50 CGAA CC(C)c1ncc(C(=O)NCCCCc2ccccc2)cn1 97213269 RXMXXNGXXOOUNT-UHFFFAOYSA-N 297.402 3.353 0 50 CGAA CSCc1noc(-c2c[nH]nc2-c2cccc(F)c2)n1 95367766 AAJCYGASUWHDCW-UHFFFAOYSA-N 290.323 3.129 0 50 CGAA CCCCn1nc(C)nc1CSc1ccncc1 95529271 HRTFCDXBUCFYFL-UHFFFAOYSA-N 262.382 3.074 0 50 CGAA CSc1ccccc1CN1C[C@@H](N(C)C)[C@H](C(C)C)C1 91440402 ZGCMPPHEMRBEEQ-JKSUJKDBSA-N 292.492 3.427 0 50 CGAA Cc1cccc(CN(C)Cc2ccc([S@](C)=O)cc2)c1 178408041 LHYKJOLCAZVUJM-FQEVSTJZSA-N 287.428 3.364 0 50 CGAA CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1 95362771 YAIRUPGIMYYBAS-UHFFFAOYSA-N 296.418 3.247 0 50 CGAA CO[C@H](C)c1cccc(-c2cc(N3CCCC3)nc(N)n2)c1 97475522 PBRFUMBQYBETTB-GFCCVEGCSA-N 298.390 3.033 0 50 CGAA CCOCC1(CNC(=O)c2ccc3c(c2)CCC3)CCC1 534649275 XSTKARSNIMBLAX-UHFFFAOYSA-N 287.403 3.112 0 50 CGAA CN(Cc1ncc[nH]1)C[C@@]1(c2ccccc2)CC1(C)C 670467153 VMCKGNHZSGINOJ-QGZVFWFLSA-N 269.392 3.209 0 50 CGAA COc1ccc(-c2cccc(C(=O)O)c2C)c(OC)c1 65351650 ZLKBRRAHIAWGQY-UHFFFAOYSA-N 272.300 3.377 0 50 CGAA in-vitro Cc1ccc(-c2ccc(C[C@H]3CCNC3)cc2)c(CO)c1 629741437 VMDXQKOOLWFGKC-MRXNPFEDSA-N 281.399 3.306 0 50 CGAA Fc1ccc(CN2CCN(c3ccccc3)CC2)cc1 55543528 MIAUITTYPKQPEW-UHFFFAOYSA-N 270.351 3.148 0 50 CGAA O=C(O)c1ccccc1SCc1cn2ccsc2n1 169884042 MWVPIRMRWXAGFY-UHFFFAOYSA-N 290.369 3.386 0 50 CGAA COc1cc(SC)ccc1N[C@@H]1CCO[C@@H](C)C1 278484985 PCZHHGDHQWYJGZ-WDEREUQCSA-N 267.394 3.397 0 50 CGAA O=C(c1cccnc1)N(Cc1c(F)cccc1F)C1CC1 170611382 RDZMRCYEWSAUGL-UHFFFAOYSA-N 288.297 3.165 0 50 CGAA CN(C)C(=O)c1ccc(COCCc2ccccc2)cc1 170604744 PLILTBZPFVWBFR-UHFFFAOYSA-N 283.371 3.148 0 50 CGAA CCc1nccn1CCCNCc1cc2ccccc2o1 1506396145 ANUAROVXPGZUTB-UHFFFAOYSA-N 283.375 3.372 0 50 CGAA Cc1cc(Br)cc(I)c1 2567804 CJNMQLWBTZQNAM-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA in-vitro Cc1c(Cl)cncc1NC(=O)N1CCC[C@@H]2C[C@H]21 653479025 BJJHHWNGJGGSNX-BXKDBHETSA-N 265.744 3.060 0 50 CGAA Cc1c([C@H](C)NC2CCC2)cnn1-c1ccccc1 11817268 HOZCHFGFGRULQL-LBPRGKRZSA-N 255.365 3.384 0 50 CGAA COc1ccccc1C(=O)Nc1cc(C(C)(C)C)on1 12381631 HYRPAFJBNTVXJH-UHFFFAOYSA-N 274.320 3.233 0 50 CGAA CC[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(C)cc1 14219638 HDPBGBDXTDHNRV-MRXNPFEDSA-N 289.400 3.425 0 50 CGAA CC(C)c1ccc(N2C(=O)c3cccnc3C2=O)cc1 367668 WBCAYYUPLUJYLP-UHFFFAOYSA-N 266.300 3.006 0 50 CGAA CC(=O)Nc1ccc(Br)c(Cl)c1C 5764999 KKYLGFXKQCOIOC-UHFFFAOYSA-N 262.534 3.369 0 50 CGAA in-vitro Cc1cc(NC(=O)N2CCC[C@@H]3C[C@H]32)cnc1Cl 806343334 CFAIHMXRBXKSDD-MWLCHTKSSA-N 265.744 3.060 0 50 CGAA CC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 14398452 CFYUFHPVFIWMBM-VHSXEESVSA-N 255.745 3.022 0 50 CGAA Cc1ccccc1CN1CCN(Cc2ccccc2)CC1 19536674 QJCULMQBRNIZNR-UHFFFAOYSA-N 280.415 3.313 0 50 CGAA O[C@@H](COCc1ccccc1)CSCc1ccccc1 23114775 ZSRBEEZDDNRUSB-KRWDZBQOSA-N 288.412 3.498 0 50 CGAA CC(C)N1CCC[C@@H](C(=O)Nc2ccc(F)cc2F)C1 952991981 HALWQMOVEJOANY-LLVKDONJSA-N 282.334 3.024 0 50 CGAA CCc1c(Nc2cc(-c3ccccc3)ncn2)cnn1C 1875301374 HFYVGPTWBRJHKI-UHFFFAOYSA-N 279.347 3.183 0 50 CGAA c1cc(Oc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)ccn1 1875381398 TWHKMIWHDFNKMJ-FOIQADDNSA-N 296.370 3.347 0 50 CGAA Cc1cc(N2CCOCC2)c(F)cc1C(=O)c1ccccc1 139633 SQBCGRBVXCJHQT-UHFFFAOYSA-N 299.345 3.202 0 50 CGAA O=C1C[C@@H](c2ccc(F)cc2)c2cc3c(cc2N1)OCO3 104668 OBEPNTJELMWCND-NSHDSACASA-N 285.274 3.029 0 50 CGAA C[C@@H](NC(=O)Cn1cnc2ccccc21)c1ccccc1F 2325719912 BIZSOUHZNYOILO-GFCCVEGCSA-N 297.333 3.053 0 50 CGAA N[C@H]1C[C@H](c2ccc(-c3cccc4[nH]ncc34)cc2)C1 2325861189 IIQRDJLIACEIQI-HDJSIYSDSA-N 263.344 3.435 0 50 CGAA CCN1CN(Cc2ccc(C3CCCCC3)cc2)CC1=O 2325864342 MNAUNGIBFOVRBL-UHFFFAOYSA-N 286.419 3.356 0 50 CGAA COc1cc(N)ccc1NC(=O)c1cc2ccccc2o1 38191 KONPKGRNCLCEDI-UHFFFAOYSA-N 282.299 3.276 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1sc2ccccc2c1Cl 41369 WXPHQFQCOBBPIO-VIFPVBQESA-N 295.791 3.464 0 50 CGAA CCOC(=O)c1c(NC(C)=O)sc2c(OC)cccc12 102302 YWXRVYOGFMDDRZ-UHFFFAOYSA-N 293.344 3.045 0 50 CGAA Sc1nnc(-c2ccccc2)n1-c1ccccc1 239009 QGTQPTZBBLHLBV-UHFFFAOYSA-N 253.330 3.223 0 50 CGAA O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCO2 375754 LMUPIHWDRJMVLC-UHFFFAOYSA-N 293.278 3.183 0 50 CGAA CCc1cccc(C)c1NC(=O)N1C[C@H](C)O[C@H](C)C1 397194 CSJYUSINUQCMOV-BETUJISGSA-N 276.380 3.199 0 50 CGAA O=C(O)c1cccnc1-c1nc2ccccc2s1 408017 VSVBCUFEFFICAZ-UHFFFAOYSA-N 256.286 3.057 0 50 CGAA Cn1c(NC(=N)c2ccccc2)nc2ccccc21 444989 OAXYRJCSMOWZSN-UHFFFAOYSA-N 250.305 3.011 0 50 CGAA NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 499303 ABIVOOWWGYJNLV-JTQLQIEISA-N 262.740 3.117 0 50 CGAA in-vitro COc1cc(C)ccc1OCCn1cnc2ccccc21 527732 DGIPOSQYDAYDGI-UHFFFAOYSA-N 282.343 3.432 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccccc1C)CC(=O)N2 621387 FGSFYFLCAWPLAX-ZDUSSCGKSA-N 297.354 3.486 0 50 CGAA CCn1cc(-c2ocnc2Cc2ccccc2)cn1 2356141654 KIIMJCYLVRAASE-UHFFFAOYSA-N 253.305 3.149 0 50 CGAA C[C@@H](CNC[C@@H]1CCCO1)COc1cccc(Cl)c1 4845419 CANACWMIUIUXRF-WFASDCNBSA-N 283.799 3.124 0 50 CGAA CN1CCC(N(C)C(=O)Nc2cccc3ccccc23)CC1 4856446 INJMSHREBMRQLQ-UHFFFAOYSA-N 297.402 3.398 0 50 CGAA COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2 4990243 CAWSVFVFDPTCOZ-UHFFFAOYSA-N 283.371 3.262 0 50 CGAA Clc1cnc(-n2cccc2)c(Br)c1 6283666 ZDBUEASBIAUXOW-UHFFFAOYSA-N 257.518 3.288 0 50 CGAA Cc1nnc(SCc2c(F)cccc2Cl)n1C 6698297 VAJKANLMYPHDCQ-UHFFFAOYSA-N 271.748 3.208 0 50 CGAA Cc1nc(N2C[C@@H](C)C[C@@H](C)C2)nc2c1C(=O)C[C@H](C)C2 103162140 SBVDWOFDNDNJGU-UTUOFQBUSA-N 287.407 3.032 0 50 CGAA C[C@H](O)CC(C)(C)CNC(=O)N1C[C@H](C)CCC[C@@H]1C 225398983 WPBMMWDFEAVQHA-RDBSUJKOSA-N 284.444 3.004 0 50 CGAA CSc1ccc([C@H](C)N[C@H]2CCCOC2)cc1 112793496 JNXOTQCGVSKNBD-AAEUAGOBSA-N 251.395 3.238 0 50 CGAA COc1ccc(-c2ccc(N)nc2)c2ccc(C)nc12 65434687 CASPVUNFMCTLMY-UHFFFAOYSA-N 265.316 3.196 0 50 CGAA Cc1ccc(C)c(-n2nc(C)nc2Cc2cc(C)no2)c1 65507715 KNQLXDGNDZYSNL-UHFFFAOYSA-N 282.347 3.080 0 50 CGAA CC[C@H](C)C(=O)N[C@@H](C)[C@@H]1CCN(Cc2ccccc2)C1 352597436 IUUMEAJQFVGVKG-YQQAZPJKSA-N 288.435 3.059 0 50 CGAA CC1(Cc2ccccc2)CN(C(=O)c2cc(C3CC3)on2)C1 252501556 UHIJTABOFNXUQG-UHFFFAOYSA-N 296.370 3.257 0 50 CGAA Cc1cccc(C)c1NC(=O)c1cccc(-c2ncn[nH]2)c1 154616648 PFESJRZIUBMJPQ-UHFFFAOYSA-N 292.342 3.341 0 50 CGAA Clc1ccc(CN2CC[C@H](Oc3ccccc3)C2)nc1 378480716 BGRQHARDGHRIGX-INIZCTEOSA-N 288.778 3.388 0 50 CGAA COC(=O)[C@@H]1C[C@H](C(C)C)[C@@H](Sc2ccccc2)C1=O 43762593 JLLHHAKZATUBLK-UMVBOHGHSA-N 292.400 3.182 0 50 CGAA CCOC(=O)[C@@H](Cc1ccc(C(C)C)cc1)C(C)=O 41353599 SYNLKHBKWGMOFV-HNNXBMFYSA-N 262.349 3.121 0 50 CGAA CCc1nc(C)sc1Cn1c(=O)c(C)nc2ccccc21 95388948 UTYXCXVLCYDXRL-UHFFFAOYSA-N 299.399 3.081 0 50 CGAA Cc1nc2ccc(CNc3nnc(C(C)(C)C)o3)cc2[nH]1 95374653 IVXOSECPFMFNQF-UHFFFAOYSA-N 285.351 3.164 0 50 CGAA Oc1cc2cn([C@H]3CCCCO3)nc2cc1Br 95743125 NQZSGBCLGLWIDU-GFCCVEGCSA-N 297.152 3.204 0 50 CGAA COc1cccc(-c2cccc3[nH]ncc23)c1OC 231281121 ACUNYHKHTOEJGF-UHFFFAOYSA-N 254.289 3.247 0 50 CGAA Cc1cccnc1[C@H](C)Nc1cc(C(C)C)ncn1 95375404 VISTVGUTANZYIM-LBPRGKRZSA-N 256.353 3.477 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CNC1CCCC1 244734901 NNSJFMSDVCESAL-BZZMCLGOSA-N 297.483 3.357 0 50 CGAA CCOc1cccnc1-c1nc(-c2ccccc2)no1 180685368 HHUQPTATEZMVBG-UHFFFAOYSA-N 267.288 3.197 0 50 CGAA O=C(NCc1cscn1)c1scc2c1CCCC2 534664024 XTSZVVHEWNHRHB-UHFFFAOYSA-N 278.402 3.013 0 50 CGAA Cc1nc2c(n1Cc1ccc(Cl)nc1)CCCC2 216855853 MGCDBTXBBUAWAP-UHFFFAOYSA-N 261.756 3.167 0 50 CGAA c1cnc(NCc2csc(-c3ccsc3)n2)cn1 191161874 ZKCMWEQJPGYNJH-UHFFFAOYSA-N 274.374 3.274 0 50 CGAA O=C(c1ccoc1Cl)N1CCCCC[C@H]1c1ncon1 192445002 QLJWDQPGVAZXDD-JTQLQIEISA-N 295.726 3.074 0 50 CGAA CC[C@H](C)CCC(=O)Nc1ccc(-n2cnnc2)cc1 585081983 LHNUMUAFTPADBS-LBPRGKRZSA-N 272.352 3.032 0 50 CGAA Cc1nn(C)c(C)c1CCC(=O)N1[C@H](C)CCCC1(C)C 1615606273 VTWGBOUJBPLJLT-GFCCVEGCSA-N 291.439 3.149 0 50 CGAA CCCC[C@H]1CN(c2nccs2)C[C@@H](C2CC2)O1 1616081505 FKHLTHQMXGEPDE-STQMWFEESA-N 266.410 3.317 0 50 CGAA CN(CCc1ccccn1)[C@H]1CCc2ccccc2C1 757793 UGTTZLWFRZDNMP-SFHVURJKSA-N 266.388 3.113 0 50 CGAA CCn1nc(CC(C)C)cc1C(=O)N1C[C@H]2CCC[C@@H]1C2 222368831 VNTPLFXDYKVWNY-DZGCQCFKSA-N 289.423 3.116 0 50 CGAA CC(C)COC(=O)NCCc1ccc(Cl)cc1 5498008 DUSMQQHILJCZDW-UHFFFAOYSA-N 255.745 3.265 0 50 CGAA CC(C)=CCC/C(C)=C/CN1C[C@H]2CCCN2C(=O)[C@@H]1C 1772701282 DDTQWTDBXZMJEB-UTZIXYHNSA-N 290.451 3.374 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cc(F)ccc1F 12692742 OSHJSJUWFTUTNE-UHFFFAOYSA-N 291.253 3.004 0 50 CGAA CC(=O)Nc1nc(-c2ccccc2Cl)cs1 17250473 SESVUECIXXEUQB-UHFFFAOYSA-N 252.726 3.422 0 50 CGAA CCC[C@@H](NC(=O)c1cccn1C)c1ccccc1 19147117 WVZPFTHOWOEYCF-CQSZACIVSA-N 256.349 3.296 0 50 CGAA Cc1cnc(NC(=O)c2ccc(F)cc2Cl)s1 6726479 YOZAFYJEECDFNZ-UHFFFAOYSA-N 270.716 3.496 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)C[C@H]1CCc3ccccc31)C2 1857705949 BYUPWVVSDDEZHG-OAHLLOKOSA-N 292.382 3.352 0 50 CGAA Cc1ccc2ncnc(NCc3ncccc3F)c2c1 301780077 ILMNBIOTEDJCRA-UHFFFAOYSA-N 268.295 3.084 0 50 CGAA COCCCN1C[C@H](C(C)C)O[C@H](c2ccccc2)C1 1875251285 VTLRXYAABQGTMJ-SJORKVTESA-N 277.408 3.121 0 50 CGAA CC(=O)c1ccc2nc(C)c(CN3CCCCC3)c(O)c2c1 8717953 HGSZRMAMORCBFH-UHFFFAOYSA-N 298.386 3.437 0 50 CGAA CCn1ccc(C(=O)N[C@H]2CCc3ccccc3C2)c1C 873819980 SVMXTWGPXCEVNB-INIZCTEOSA-N 282.387 3.104 0 50 CGAA Cc1cccc([C@@H](CC(=O)O)NC(=O)c2ccsc2)c1 2325805323 ATWMCMUILATXAD-CYBMUJFWSA-N 289.356 3.002 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1Cl 53370 KOOIZLHXFSOYRX-RYUDHWBXSA-N 295.766 3.478 0 50 CGAA CCOc1ccc(C(=O)Nc2cc(C)on2)cc1OCC 116245 SWEHIJYMMZCQCF-UHFFFAOYSA-N 290.319 3.033 0 50 CGAA CC(=O)O[C@@]1(c2ccccc2)CCCC[C@@H]1CN(C)C 185594 LZVWWRCQKVEPAX-IAGOWNOFSA-N 275.392 3.197 0 50 CGAA Cc1ccc(Nc2cc(-n3cccn3)ncn2)c(C)c1 299987 HXWLVUBMMSIICE-UHFFFAOYSA-N 265.320 3.023 0 50 CGAA CC[n+]1c(C)sc2cc(SC)c(OC)cc21 352711 LWUDPRFWMNPIDU-UHFFFAOYSA-N 254.400 3.248 0 50 CGAA CC1(C)C[C@@H]([C@H](CC(=O)O)c2ccccc2)CCO1 360035 BJEUBLWZXDCPQM-UONOGXRCSA-N 262.349 3.450 0 50 CGAA biogenic COc1cccc(-c2cc(C(=O)NC3CCCC3)no2)c1 423666 BNMBJFDSQKVZOG-UHFFFAOYSA-N 286.331 3.023 0 50 CGAA CC[C@@H](NCc1cccnc1)c1ccc(OC)c(OC)c1 549308 CHEYOVHGAFSPII-OAHLLOKOSA-N 286.375 3.340 0 50 CGAA COc1cncc(-c2ocnc2Cc2ccccc2)c1 2356153081 QGVRSWQDZBFGON-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA CC(C)OC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 3547688 CWVDHWKNLHRUAA-UHFFFAOYSA-N 297.354 3.433 0 50 CGAA CCc1cccc(OCC(=O)Nc2nc(C)cs2)c1 3561901 OOVMFVREQNVFTM-UHFFFAOYSA-N 276.361 3.031 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccccc2)cc1 6728583 QZCURYVMZGXGLI-ZDUSSCGKSA-N 269.344 3.115 0 50 CGAA COc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1OC 9256833 QANRJGNOPASAMV-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1C 20398989 TZDMXBYLZXEMIX-CQSZACIVSA-N 296.370 3.060 0 50 CGAA c1cncc([C@H]2CCCN2Cc2cnc(C3CC3)nc2)c1 459553992 BSYYNHPEBGVQFB-MRXNPFEDSA-N 280.375 3.086 0 50 CGAA O=C(NCC1(C2CC2)CCC1)N1CCC[C@@H]1c1ccc[nH]1 133193825 ZPUPESNDNFNSKD-OAHLLOKOSA-N 287.407 3.442 0 50 CGAA COC1CN(C(c2ccccc2)c2ccccc2)C1 32207060 GBJQFXRPQYYFOX-UHFFFAOYSA-N 253.345 3.107 0 50 CGAA CC(C)(C)COC(=O)NC(C(F)(F)F)C(F)(F)F 2975529 UQWLIAOFXVMXFM-UHFFFAOYSA-N 281.196 3.252 0 50 CGAA biogenic CN(C(=O)CCCc1cn[nH]c1)[C@H]1CCCc2ccccc21 77487418 OTDFPWOBUPUSRV-KRWDZBQOSA-N 297.402 3.268 0 50 CGAA C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)c2ccccc21 156045103 LTHNQXFXTNQVOX-GFCCVEGCSA-N 291.354 3.256 0 50 CGAA OCCn1nc(-c2ccccc2)cc1NCc1ccsc1 238206198 BOIKFTALVZHUSO-UHFFFAOYSA-N 299.399 3.216 0 50 CGAA CC1(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)CC1 335746569 OYVIEGJFHLTECC-HNNXBMFYSA-N 257.377 3.268 0 50 CGAA CC1=C[C@H](C)C(=O)N(CCN2C[C@@H](C)CC2(C)C)C(C)=C1 44074897 CEDKAQMVBJYYBM-GJZGRUSLSA-N 290.451 3.435 0 50 CGAA c1ccc(-c2nc(CN3CCC[C@@H]3c3ccn[nH]3)co2)cc1 286382934 ZCWKYZNJGPRIEH-MRXNPFEDSA-N 294.358 3.402 0 50 CGAA CCN1CCC(CC(=O)N[C@H](C)C2=CCCCC2)CC1 95371532 SPBLFSPDFMBLFU-CQSZACIVSA-N 278.440 3.114 0 50 CGAA O=C(Nc1c[nH]nc1-c1ccccc1)c1ccccc1 178514857 PMAPXSAGFVKCQH-UHFFFAOYSA-N 263.300 3.329 0 50 CGAA O=C1CCN1c1ccc(Nc2ncnc3ccccc23)cc1 540993512 KLBMLSWDSIEIOU-UHFFFAOYSA-N 290.326 3.110 0 50 CGAA CCOC(=O)[C@H]1CCc2ccc(Br)cc2C1 261076465 QRRKULBWPWESEI-JTQLQIEISA-N 283.165 3.117 0 50 CGAA CN1CC[C@]2(CCCN(c3nc4ccccc4s3)C2)C1 670457017 OZRVLSDBLGEWQI-MRXNPFEDSA-N 287.432 3.218 0 50 CGAA C=CC(=O)N[C@@H](Cc1ccccc1)c1ccccc1F 1336725108 QRKSUYZWJZCRAD-INIZCTEOSA-N 269.319 3.412 0 50 CGAA CCOC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 610743 BKPITHRVIPTDGU-UHFFFAOYSA-N 292.282 3.148 0 50 CGAA CC[C@@H](C)[C@H](NC(=O)c1ccc(O)cc1F)C(F)(F)F 408514861 SYYQMNPQVFPJON-HQJQHLMTSA-N 293.260 3.238 0 50 CGAA CCn1cc(Nc2ccnc(Cc3ccccc3)n2)cn1 165810984 ZOJXLDBJFQSSES-UHFFFAOYSA-N 279.347 3.027 0 50 CGAA CCOC(=O)[C@H](C)[C@@H](C)N[C@@H](C)c1c(F)cccc1F 170079857 WPZFNHLQWOVUMX-MXWKQRLJSA-N 285.334 3.203 0 50 CGAA CN(C)c1cccc(CNc2ncnc3ccccc23)c1 170604177 QMIGSOAAFGLNEK-UHFFFAOYSA-N 278.359 3.308 0 50 CGAA COCCc1ccccc1NC(=O)Nc1ccc(O)cc1 189569984 SDTHEHOFHGZSIB-UHFFFAOYSA-N 286.331 3.225 0 50 CGAA c1ccc2c(CCN[C@@H]3C[C@H]4CC[C@H]3C4)c[nH]c2c1 101219438 BFECIGCDJBMKMC-GDZNZVCISA-N 254.377 3.489 0 50 CGAA CCOC(=O)N1CCC(NCc2ccc(Cl)cc2)CC1 757659 IKGYWSQRMRRHCO-UHFFFAOYSA-N 296.798 3.051 0 50 CGAA CC(C)N1CCC(NC(=O)c2cccc3ccccc23)CC1 12382552 CTIQYVJHLPZUTE-UHFFFAOYSA-N 296.414 3.442 0 50 CGAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc2ccn(C)c2c1 1857673623 PUINHOVDDPTIPH-UHOSZYNNSA-N 298.430 3.304 0 50 CGAA Cc1ccc2ncccc2c1-c1nccn1CCCCN 1857684472 OYJQTYKYOYZMDE-UHFFFAOYSA-N 280.375 3.146 0 50 CGAA c1ccc(-c2n[nH]c3c2CCN(c2ccncc2)CC3)cc1 1857698236 YXAPOSOIJAKRDH-UHFFFAOYSA-N 290.370 3.077 0 50 CGAA c1ccc2c(c1)CC[C@@H]2c1noc(CC[C@H]2CCCNC2)n1 388088116 SQJAPOOCXKIJSB-CJNGLKHVSA-N 297.402 3.080 0 50 CGAA CNc1cccc(-c2cccc(C(=O)N(C)C)c2)c1 1239925480 CSFLYQKEOUXBSY-UHFFFAOYSA-N 254.333 3.097 0 50 CGAA Cc1ccc(C2CCN(C(=O)C3=CCCOC3)CC2)cc1 1875295644 MNUZDUMUUDRMDA-UHFFFAOYSA-N 285.387 3.048 0 50 CGAA Cc1cc(O)ccc1C(=O)N1CCC(C(F)(F)F)CC1 179488952 AKYGJCGSMUJOLD-UHFFFAOYSA-N 287.281 3.115 0 50 CGAA C[C@@H]1COCCN(Cc2csc3ccccc23)C1 374341820 QNTRBORDZFKRLU-LBPRGKRZSA-N 261.390 3.370 0 50 CGAA Cc1nc2c(sc3nc(C)c(C)c(C)c32)c(=O)o1 52766 RHQOHOTXMXHFMF-UHFFFAOYSA-N 260.318 3.031 0 50 CGAA Cc1cn(C(C)C)[nH]c1=NC(=O)Nc1ccc(F)cc1F 2325743783 OOGHCMAIRYHCJL-UHFFFAOYSA-N 294.305 3.117 0 50 CGAA O=C(O)c1cc(-c2cccc(O)c2)nc2ccccc12 35885 VECNLFVATDBRIW-UHFFFAOYSA-N 265.268 3.306 0 50 CGAA CC(C)COC(=O)c1ccc(NC(=O)c2ccncc2)cc1 119503 VXQCPUCWXDPWHU-UHFFFAOYSA-N 298.342 3.147 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2ccccc2F)cc1 119716 DRCXONFFDWGIAM-LLVKDONJSA-N 289.306 3.240 0 50 CGAA COc1ccc(N2C(=O)CSC23CCCCC3)cc1 205743 HOXYXKQZSIGGDI-UHFFFAOYSA-N 277.389 3.435 0 50 CGAA CCOc1ccccc1NC(=O)Cc1ccc(F)cc1 318784 BLZRAVWHYNHZHH-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CCC(CC)(CC)[C@]1(O)c2ccccc2C(=O)N1C 399138 QARIHPWRDJAEGD-MRXNPFEDSA-N 261.365 3.134 0 50 CGAA O=C(O)c1ccc(NCc2c[nH]c3ccccc23)cc1 402255 VUFNUVKPAYTNTE-UHFFFAOYSA-N 266.300 3.478 0 50 CGAA CCOC(=O)COc1c(C)cc(Br)cc1C 443209 FTFCBIMHAVDTRW-UHFFFAOYSA-N 287.153 3.008 0 50 CGAA CO[C@@H](C(=O)Nc1ccccc1F)c1ccccc1 452505 BABMKLKVPBCNIL-CQSZACIVSA-N 259.280 3.152 0 50 CGAA Cc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 465890 BCICCQPYBAYXDF-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA CC[C@@H](c1ccccc1)c1noc(CCN(CC)CC)n1 1567482 OLTAWOVKGWWERU-HNNXBMFYSA-N 287.407 3.496 0 50 CGAA in-man Cc1ccc(OCCCn2ccnc2)c(Br)c1 6110220 JFPOXFWMSGEJFE-UHFFFAOYSA-N 295.180 3.423 0 50 CGAA COc1cc(NC(=O)Nc2ccc(F)cc2)cc(OC)c1 6641225 IPWDDALZXUJKQA-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA CN(CCN[C@@H]1CCCc2c(O)cccc21)c1ccccc1 225402878 DVLSRRXJIIBOQD-GOSISDBHSA-N 296.414 3.496 0 50 CGAA COc1cccc(NC(=O)c2ccc(F)cc2C)c1 2869386 WHAVVABTSBZXNZ-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA O=C(C1[C@@H]2CCC[C@@H]12)N1CCC[C@@H]1c1ccccc1 246619372 AKOVWFSBTYTOPG-RBSFLKMASA-N 255.361 3.396 0 50 CGAA CCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1 68072064 AKIBIFIRCJCDOP-UHFFFAOYSA-N 296.370 3.068 0 50 CGAA FC(F)(F)Oc1ccc(-c2noc(-c3cnc[nH]3)n2)cc1 20995852 YOUAYHKFXCFWSF-UHFFFAOYSA-N 296.208 3.025 0 50 CGAA O=C(CCc1ccccc1)Nc1nnc(C2CCC2)s1 61719280 CNJUGFKGEGXMEP-UHFFFAOYSA-N 287.388 3.377 0 50 CGAA O=C(Cn1ccsc1=O)c1cccc(Cl)c1Cl 252498805 RLPGZFCRUHXBTR-UHFFFAOYSA-N 288.155 3.100 0 50 CGAA C=CC(=O)N(Cc1cccc(-c2cccnc2)c1)C1CC1 328597603 HYZCSHLAAMCCFR-UHFFFAOYSA-N 278.355 3.426 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](c3cn[nH]c3)C2)c1 120314246 GJVOPJLWFCAUCO-CQSZACIVSA-N 283.375 3.046 0 50 CGAA C[C@@H](C1CCN(C[C@H]2CC23CCC3)CC1)N1CCCC1 32587291 AYQMOFYUFAWQFU-DOTOQJQBSA-N 276.468 3.373 0 50 CGAA COc1ccccc1[C@@H]1CCCN1CCc1ccccn1 75940428 QCFMXGMKRGNMDA-KRWDZBQOSA-N 282.387 3.470 0 50 CGAA C[C@H]1CCC[C@H]1CC(=O)N1CCCc2occc2C1 377408170 PGNKCVOZERANAW-STQMWFEESA-N 261.365 3.381 0 50 CGAA CCO[C@@H]1C[C@H](NC(=O)[C@H]2CCC[C@@H](C)C2)C12CCC2 241942348 ULVLBOWBQZROGH-CBBWQLFWSA-N 279.424 3.277 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CC[C@@H](c2ccccc2)C1 131447133 FRMSGHRCEPHCHB-MLGOLLRUSA-N 297.402 3.146 0 50 CGAA Ic1ccc(-c2ccccc2)cn1 47211902 OJEKXUIQUYRHNP-UHFFFAOYSA-N 281.096 3.353 0 50 CGAA CN(C)c1ccc(NC(=O)C[C@@H]2CCCOC2)cc1Cl 192805275 WCCGAWPNWGISHM-NSHDSACASA-N 296.798 3.161 0 50 CGAA C[C@@H](NC(=O)CC1CCCC1)c1nncn1C1CCCC1 223102032 OGVSCRVDUVMIDR-GFCCVEGCSA-N 290.411 3.151 0 50 CGAA COc1ccc(-c2nnc(C(C)C)s2)cc1OC 426358992 KJKACLGYYSNECQ-UHFFFAOYSA-N 264.350 3.346 0 50 CGAA CC(C)C[C@@H](NC(=O)Nc1cccnn1)c1ccccc1 178249970 CYKHIICRMITWBK-CQSZACIVSA-N 284.363 3.386 0 50 CGAA CC1(C)C[C@@H](CNCc2ccccc2-n2ccnc2)CCO1 952872485 OKMSVPUURWOEIJ-HNNXBMFYSA-N 299.418 3.167 0 50 CGAA COCC[C@@H](C)NCc1cc2nc(Cl)ccc2s1 585118589 VGYCBEFIMQHYPA-SECBINFHSA-N 284.812 3.464 0 50 CGAA Cc1cnc(C)c(N[C@H]2CCCc3cn(C(C)C)nc32)n1 785845558 SKSNEMUTCGLXJX-AWEZNQCLSA-N 285.395 3.360 0 50 CGAA O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1 476892 CBVRFKHXYHKVSG-SNAWJCMRSA-N 258.708 3.387 0 50 CGAA CC(C)Nc1cc(-c2cc(Cl)c(O)cc2F)nc(N)n1 1772814399 WZNYYOYCRNTLTQ-UHFFFAOYSA-N 296.733 3.044 0 50 CGAA NCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 5782580 RSGDDSXMTCZCNG-UHFFFAOYSA-N 271.404 3.492 0 50 CGAA CC(C)Cc1nnc2sc(-c3ccccc3)nn12 11278458 PTOKDYQVXMIYOJ-UHFFFAOYSA-N 258.350 3.051 0 50 CGAA COc1ccc(-c2cc(-c3ccccc3)nc(N)n2)cc1 12370998 LXNCIVHSBKWGSP-UHFFFAOYSA-N 277.327 3.401 0 50 CGAA CC(C)c1cc(C(=O)NCc2cccnc2)cs1 12382881 ALHHDIRIDJZPSN-UHFFFAOYSA-N 260.362 3.197 0 50 CGAA CSc1nc(SC)c2c3c(sc2n1)CN(C)CC3 19758846 QTKQXOBTDSOHBK-UHFFFAOYSA-N 297.474 3.123 0 50 CGAA Cc1ccc2c(-c3cccc(CC(=O)O)c3)n[nH]c2c1 1875243431 GXZRAYHKMHPKFI-UHFFFAOYSA-N 266.300 3.165 0 50 CGAA COc1cc2c(cc1OC)C1(CCCC1)CN[C@@H]2C 197787 KCZUHRBFIBQTEV-LLVKDONJSA-N 261.365 3.180 0 50 CGAA biogenic C[C@H](CN(C)C[C@@H](O)c1ccccc1)c1ccccc1 8553369 ZKISNMZYDPWJGZ-CRAIPNDOSA-N 269.388 3.456 0 50 CGAA CC1(C)Cc2c(-c3cc(N)ccc3CCO)cccc2[C@@H]1N 863727409 UOTVFNKLXKPRTH-SFHVURJKSA-N 296.414 3.053 0 50 CGAA C[C@@H]1Cc2ccc(F)cc2CN1C(=O)NCc1ccccc1 1875259732 PRYUEQYXOHKRSG-CYBMUJFWSA-N 298.361 3.482 0 50 CGAA CC(=O)OC12CC3C[C@@H](C1)C(NCc1ccccc1)[C@@H](C3)C2 1875270274 OVFPLYUQMTUVAN-PFVVLILSSA-N 299.414 3.287 0 50 CGAA O=C(N[C@H]1CCCC12CC2)N1CCC(C2CC2)CC1 896078743 CTGURMXPFUMERK-AWEZNQCLSA-N 262.397 3.151 0 50 CGAA CNCc1cc(-c2ccc3c(c2)CCOC3)ccc1F 711129675 MAGLZLNCTDYKDG-UHFFFAOYSA-N 271.335 3.285 0 50 CGAA Cc1cccc(C(=O)O)c1NC(=O)[C@@H](C)Oc1ccccc1 77433 CHYFSZSDACGJBC-GFCCVEGCSA-N 299.326 3.099 0 50 CGAA CCC(=O)O[C@](CC)(c1ccccc1)[C@H]1CCN(C)C1 3630951 GVNNTSYXCWHSKN-DOTOQJQBSA-N 275.392 3.197 0 50 CGAA Cc1ccc(O)c(C(=O)CC(=O)c2ccccc2C)c1 100489380 IXRYCWWRJIOAAO-UHFFFAOYSA-N 268.312 3.465 0 50 CGAA biogenic O=C(COc1cccc(Cl)c1)Nc1ccccc1 94071 LKKOPZJMZVQMGY-UHFFFAOYSA-N 261.708 3.358 0 50 CGAA COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1 97585 TYBLLXSHVUYZLG-UHFFFAOYSA-N 299.355 3.261 0 50 CGAA COc1cccc(NC(=O)NCCc2ccc(C)cc2)c1 137586 PPTVCNIQZGRJFS-UHFFFAOYSA-N 284.359 3.368 0 50 CGAA OC[C@H]1CCCN1C1CCC(c2ccccc2)CC1 212235 UOCRZXZJFPXUEA-OFLPRAFFSA-N 259.393 3.170 0 50 CGAA c1ccc(SCc2nc(-c3ccncc3)no2)cc1 471565 WVSOTBSXFZKNRX-UHFFFAOYSA-N 269.329 3.424 0 50 CGAA CCN(CC(=O)Nc1ccccc1)c1ccccc1 2881879 PHILWVICIGBBGN-UHFFFAOYSA-N 254.333 3.152 0 50 CGAA O=C(CCc1nc2ccccc2s1)Nc1nccs1 3263388 LBCSJYARRRQQBZ-UHFFFAOYSA-N 289.385 3.324 0 50 CGAA CCOc1ccc2c(C)c(C)c(=O)oc2c1OCC 4387907 CBANMJYTFABIIT-UHFFFAOYSA-N 262.305 3.207 0 50 CGAA CCc1c(C)nc2c(OC)cccc2c1SCC(=O)O 4834158 KSMLPFBRPKIXBI-UHFFFAOYSA-N 291.372 3.291 0 50 CGAA Cc1ccc(Nc2nc3ccc(C)cc3n3nnnc23)cc1 4885537 CLMVKRQUHYKNES-UHFFFAOYSA-N 290.330 3.033 0 50 CGAA O[C@@H]1C(Br)=C[C@@]23C=CC=C[C@@]12CCCC3 101038066 ITCLKBWWVBDKIL-FRRDWIJNSA-N 267.166 3.313 0 50 CGAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccc[n+](C)c3)[C@H]1[C@H]2C 101171150 JHAJBRWIERGXKC-SZDZSQKFSA-N 258.385 3.047 0 50 CGAA CN(Cc1cccnc1)C[C@H]1CCN(Cc2ccccc2)C1 174396561 NMLDYRJVIMHGHG-LJQANCHMSA-N 295.430 3.036 0 50 CGAA C[C@@H](CCNC(=O)Nc1ccc(Cl)cc1)N1CCCC1 72437000 QFIHSMXKAMLWCS-LBPRGKRZSA-N 295.814 3.336 0 50 CGAA Cc1cccc2c1OCC[C@@H]2N[C@H](C)[C@]1(C)CCCO1 252493626 NEURMEGUEHENPW-KMFMINBZSA-N 275.392 3.366 0 50 CGAA O=C(c1coc2ccccc12)N1C[C@H](CO)c2ccccc21 353812128 HMOBPCUOZUTGOG-GFCCVEGCSA-N 293.322 3.169 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)c2ccc[nH]2)C1 121000034 NTBINPRVGDZRDB-ZIAGYGMSSA-N 268.360 3.341 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2n[nH]cc2Cl)cc1 5867379 NIIAHPUTUFUKOQ-UHFFFAOYSA-N 292.770 3.162 0 50 CGAA Oc1cc(F)ccc1-c1ccnn1-c1ccccc1 35855839 JHHZIIHCZAFOLQ-UHFFFAOYSA-N 254.264 3.384 0 50 CGAA Cc1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)nc1 328635083 NDVSQZSVSPJTLU-KRWDZBQOSA-N 296.418 3.329 0 50 CGAA C[C@H](NCc1ccco1)c1nc(Cc2ccccc2)no1 237511019 KHNCFXBNGMMMAG-LBPRGKRZSA-N 283.331 3.104 0 50 CGAA CCCNC(=O)c1ccccc1-c1ccnc2[nH]ccc12 72428255 RGXSMNMMSXUKCZ-UHFFFAOYSA-N 279.343 3.370 0 50 CGAA Cc1nc(CN[C@H]2CCc3ccccc3C2)cs1 40418840 URHBBIHCIGFIMQ-AWEZNQCLSA-N 258.390 3.099 0 50 CGAA CC(=O)Nc1cc(NC(=O)NC2CCCCC2)ccc1C 48363174 JTACAVQXGYVWIK-UHFFFAOYSA-N 289.379 3.408 0 50 CGAA COc1ccc(-c2nccc(N)c2OC)cc1Cl 426598879 MSGPVWBVXMPGTO-UHFFFAOYSA-N 264.712 3.001 0 50 CGAA Clc1ccccc1[C@@H]1NCCOC12CCCC2 96027806 XQCLGAOYCYZIIF-ZDUSSCGKSA-N 251.757 3.314 0 50 CGAA Cc1ccc(CN(C)C(=O)c2ccc(C3CC3)nc2C)o1 294509110 XSPPNWFIOADEPA-UHFFFAOYSA-N 284.359 3.441 0 50 CGAA CC(C)=C[C@@H]1[C@H](c2nnc([C@H]3CCOC3)o2)C1(C)C 299746390 XAQOVFCSGBTJBL-QJPTWQEYSA-N 262.353 3.279 0 50 CGAA Cc1ocnc1C(=O)N[C@H](CC(C)(C)C)c1cccnc1 828215467 OSZQVCMJDQTKQQ-CYBMUJFWSA-N 287.363 3.285 0 50 CGAA O=C(CCC1CC1)N1CC[C@@H](c2ccc(F)cc2)C1 268092120 UJGGWTZDKMWRAF-CQSZACIVSA-N 261.340 3.332 0 50 CGAA Cc1noc(-c2cccnc2N[C@H]2CCC(F)(F)C2)n1 675638668 HOJZUWVUVKPLJU-VIFPVBQESA-N 280.278 3.040 0 50 CGAA COc1ccccc1N1CCN([C@H]2CC[C@@H](C)C2)CC1 277014 UIXAGJDENQATEF-CABCVRRESA-N 274.408 3.006 0 50 CGAA Cc1[nH]nc(C(=O)OC[C@H]2CCCC(F)(F)C2)c1Cl 1857531603 ULKAGHKMYJQGIZ-QMMMGPOBSA-N 292.713 3.354 0 50 CGAA C[C@@H]1Cc2cc(-n3ccnc3-c3cnsc3)ccc2O1 1772805524 MSLHEQCQHYCTAZ-SNVBAGLBSA-N 283.356 3.319 0 50 CGAA CCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]2C)sc(C)c1CC 13327620 QBAIJCLABUFRMV-LDYMZIIASA-N 295.404 3.390 0 50 CGAA O=C(Cc1ccc(F)cc1F)N1C[C@H]2CCC[C@@H](C2)C1 247853437 JOTMQBFMTPBJLG-RYUDHWBXSA-N 279.330 3.156 0 50 CGAA O=C(Nc1cnc2c(F)cccc2c1Cl)[C@@H]1CCCO1 585124931 AIIODMXDHIOCND-NSHDSACASA-N 294.713 3.145 0 50 CGAA Cc1ncc2c(n1)[C@]1(CCCN(Cc3ccccc3)C1)CC2 1704326097 WVSGCEYKCOTTCE-LJQANCHMSA-N 293.414 3.265 0 50 CGAA CC(C)(C)c1nccc(NCc2nc3cnccc3s2)n1 952993777 JWVLTMJQLKBFRQ-UHFFFAOYSA-N 299.403 3.391 0 50 CGAA COC1(c2noc(C(C)(C)c3nccs3)n2)CCCC1 1875275103 XRKOJULZVYOVDJ-UHFFFAOYSA-N 293.392 3.268 0 50 CGAA COCC(C)(C)Cc1nc([C@@H]2CCOC3(CCC3)C2)no1 897115353 IWPDNHAJGAGBEL-GFCCVEGCSA-N 294.395 3.101 0 50 CGAA CC(C)C[C@H](N)c1noc([C@H]2C[C@@H]2c2ccccc2)n1 414628870 SRDGSSCVOXZFSB-RDBSUJKOSA-N 271.364 3.387 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)Nn1c(C)ccc1C 112220 VLBORRTZVDUMDK-UHFFFAOYSA-N 292.766 3.216 0 50 CGAA O=C(Nc1ccc(C(F)F)cn1)Nc1c[nH]nc1C1CC1 2325786553 XCXOCXSDRJPURM-UHFFFAOYSA-N 293.277 3.264 0 50 CGAA CC1(Cn2nc(-c3ccccc3)ccc2=O)CC(F)(F)C1 2325807062 XFQZWJXFXBIHNS-UHFFFAOYSA-N 290.313 3.346 0 50 CGAA CC[C@@H]1CCN(Cc2ccc3[nH]ccc3c2)[C@H](CO)C1 2325840242 VIIXHHCZWOUOKY-CJNGLKHVSA-N 272.392 3.151 0 50 CGAA CCO[P@](=O)(c1ccccc1)C1(O)CCCCC1 196702 GNJDVXPUAFNLMH-GOSISDBHSA-N 268.293 3.279 0 50 CGAA Cc1ccc(SCC(=O)N2CCCCCC2)cc1 454313 RSEODJNVMGAAEO-UHFFFAOYSA-N 263.406 3.490 0 50 CGAA CCOc1ccc(OCc2cccc(C(=O)OC)c2)cc1 464390 ZBWPWBYBEBYPHX-UHFFFAOYSA-N 286.327 3.451 0 50 CGAA CCc1ccc(C(=O)COC(=O)c2cccc(C)c2O)cc1 482474 KLVMYLFZVOVAGW-UHFFFAOYSA-N 298.338 3.303 0 50 CGAA COc1ccc(Cl)cc1NC(=O)N[C@H](C)[C@@H]1CCCO1 609062 HFOHCTGLGLCRSC-SKDRFNHKSA-N 298.770 3.038 0 50 CGAA O=C1CSC(=O)N1CNc1cc(Cl)ccc1Cl 1028167 WJVQFCWZJYZOMJ-UHFFFAOYSA-N 291.159 3.058 0 50 CGAA COc1ccccc1OCCOc1ccccc1OC 1586783 BHUCDPRGDNRQQO-UHFFFAOYSA-N 274.316 3.162 0 50 CGAA biogenic CC(C)(C)c1nnc(NC(=O)Cc2ccccc2)s1 4119302 OILBHYUYZLSQKB-UHFFFAOYSA-N 275.377 3.017 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2CCc3ccccc3C2)c1 4832666 QUOUZPRFOQSGRU-OAHLLOKOSA-N 295.382 3.347 0 50 CGAA Cc1cccc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1 4943173 SFAYUKLURWMXTB-GFCCVEGCSA-N 279.343 3.362 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1cc2c(ccc3ccccc32)o1 6729870 VXYFHMTVUPXHTI-ZDUSSCGKSA-N 295.338 3.495 0 50 CGAA O=C1[C@@H](CCNc2ccccc2)C=NN1c1ccccc1 103548991 YZBPBADTGPBYED-AWEZNQCLSA-N 279.343 3.137 0 50 CGAA Cc1nnc(N(Cc2ccc([C@@H]3C[C@@H]3C)o2)C2CC2)o1 225429457 IIFHTEOYUIMIKY-TVQRCGJNSA-N 273.336 3.263 0 50 CGAA CC[C@@H](NC(=O)c1cccc(F)c1OC)c1ccccn1 67934403 JKKMIFWMGRXOTE-CYBMUJFWSA-N 288.322 3.110 0 50 CGAA Cc1nn(C)c2nccc(N3CCC[C@@H]3c3cccnc3)c12 420582540 JLCYKDJDIDXIIR-CQSZACIVSA-N 293.374 3.013 0 50 CGAA CC1(C)CO[C@@H](c2ccccc2)CN1Cc1nccs1 135034341 GNSDDEMPVXIEHM-CQSZACIVSA-N 288.416 3.495 0 50 CGAA Cc1cc(OCCCN2CCN(C)CC2)cc(C(C)C)c1 20118730 HOLIXGUAGMUISS-UHFFFAOYSA-N 290.451 3.135 0 50 CGAA CCCc1cnc(C)nc1-c1ccc(F)c(CO)c1 67675753 YEMHZSKTURLLFH-UHFFFAOYSA-N 260.312 3.036 0 50 CGAA CC(C)n1ncc2nc(-c3nc4c(s3)CCCC4)[nH]c21 23214276 RXJXHPBOISUANZ-UHFFFAOYSA-N 287.392 3.343 0 50 CGAA Nc1cc(Br)c(Br)cc1Cl 67796623 LPIKIVAITCBHBD-UHFFFAOYSA-N 285.366 3.447 0 50 CGAA Cc1nc(Nc2cc(Cl)cc(Cl)c2)[nH]c(=O)c1C 66324453 XPGRTHQYHROTLZ-UHFFFAOYSA-N 284.146 3.437 0 50 CGAA O=C(O)c1ccc(-c2ccc(F)cc2F)cc1F 38068703 SXQWUMDQSPXJQH-UHFFFAOYSA-N 252.191 3.469 0 50 CGAA in-vitro CCN(Cc1cc(F)cc(Cl)c1)C[C@@H]1CCN(C)C1 215493825 BKEGSAULXBIHSB-GFCCVEGCSA-N 284.806 3.253 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)CC[C@H]1CCCO1 252668914 FXSUIAZCFJCSGP-DJIMGWMZSA-N 287.403 3.350 0 50 CGAA O=C(c1cnc[nH]1)N1CCC[C@H](c2ccc(Cl)cc2)C1 219230529 HYGVFTHOXCVLRV-LBPRGKRZSA-N 289.766 3.083 0 50 CGAA CCc1ccc(-c2nccn2Cc2cc(C)no2)o1 71747697 BRZWANRNZBZSRE-UHFFFAOYSA-N 257.293 3.050 0 50 CGAA Cc1cccnc1[C@@H]1CCC[C@@H](NCc2ncccc2O)C1 253429943 HFQHOIFSROHQOR-HUUCEWRRSA-N 297.402 3.307 0 50 CGAA O=C(c1ccccn1)N(c1ccccn1)C1CCCC1 154701782 YUTRMOCAFJYNOB-UHFFFAOYSA-N 267.332 3.066 0 50 CGAA CCCCC(=O)N1CCC(c2ccc(C)nc2)CC1 378630050 GJTQCICAXZSHCP-UHFFFAOYSA-N 260.381 3.286 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccccc1 239432855 WQIJGJNJBFZPAZ-VNHYZAJKSA-N 261.365 3.006 0 50 CGAA COCc1nsc(N2CC[C@H](c3csc(C)c3)C2)n1 241515591 OGJWBSXMTFNNFK-JTQLQIEISA-N 295.433 3.048 0 50 CGAA CC[C@](C)(NC(=O)c1[nH]ccc1C1CC1)c1nccs1 457564750 CORQVJRUWLQMHD-HNNXBMFYSA-N 289.404 3.404 0 50 CGAA C/C(=C/Cc1ccccc1)[C@@H]([Si](C)(C)C)S(C)(=O)=O 195792855 TZOKRONNXXEQRU-BMOGTNHUSA-N 296.508 3.466 0 50 CGAA CN(C)C(=O)c1ccccc1CCOCc1ccccc1 91656420 MGOHJNPJTJUPLG-UHFFFAOYSA-N 283.371 3.148 0 50 CGAA Cc1oc(C(C)C)cc1-c1nc([C@@H]2CCOC2)no1 96153032 KANXHLXRMNNJHP-SNVBAGLBSA-N 262.309 3.265 0 50 CGAA C[C@H](NC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32)c1ccccc1 230115072 PJOPIJOXMNLNTF-QPINGOCPSA-N 277.367 3.408 0 50 CGAA Cc1ccc(C)c(NC(=O)NCc2nc(C)cc(C)n2)c1 95504540 CKIYAZFVJABJNM-UHFFFAOYSA-N 284.363 3.032 0 50 CGAA Cc1cc(CN2CCCC2)cc(-c2cncnc2)c1 96179850 JEUFEAZIWDICJE-UHFFFAOYSA-N 253.349 3.048 0 50 CGAA COc1cc(CN(C)Cc2cc(C3CC3)on2)ccc1F 97674334 CYLQJVAHCTYAIF-UHFFFAOYSA-N 290.338 3.332 0 50 CGAA COc1ccc(F)c(CN2CCCC3(CCOCC3)C2)c1 97679984 XKBJTQSCGRECRZ-UHFFFAOYSA-N 293.382 3.227 0 50 CGAA Cc1ccc2nc(C)cc(-c3nc([C@H]4CCOC4)no3)c2c1 96148793 RASMZKHJPYZUBN-LBPRGKRZSA-N 295.342 3.406 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2csc(C)n2)cc1C 96131896 UDPAFYVERZQIGU-JTQLQIEISA-N 290.388 3.260 0 50 CGAA CC[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@H]6[C@@H]5[C@H]5[C@@H]4[C@@H]1[C@H]1[C@@H]5[C@H]6[C@H]7[C@H]1[C@@H]32 257356329 HLHFCNOZXSIPGP-DZRKXDLHSA-N 288.434 3.240 0 50 CGAA CCCc1cc(C(=O)NCc2c(C)cc(C)cc2C)n[nH]1 642041214 FRCBBBHGVGNMRP-UHFFFAOYSA-N 285.391 3.217 0 50 CGAA O=C(c1nnc(-c2ccccc2)o1)c1cccs1 584609410 KRLNHIZYBPJVRL-UHFFFAOYSA-N 256.286 3.029 0 50 CGAA Cc1ccc2c(c1)OC(C)(C)C[C@H]2NCc1cccnc1N 952874121 WTIDNVOAHKVCPM-OAHLLOKOSA-N 297.402 3.364 0 50 CGAA CC(C)(C)Cc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1 273949997 PHVCIQJYJBRERD-LBPRGKRZSA-N 299.374 3.179 0 50 CGAA Fc1cccc(/C=C/c2nc([C@@H]3CCCO3)no2)c1 274166880 OHNCIIUJVQUSOA-SYTKJHMZSA-N 260.268 3.231 0 50 CGAA CCn1cc(NC(=O)c2cc(C)oc2C(F)(F)F)cn1 274442133 PAEXCSKLAINNRV-UHFFFAOYSA-N 287.241 3.076 0 50 CGAA CCN(C)C(=O)[C@H](C)Nc1ccnc2ccc(Cl)cc12 276971719 TYTJMOOLMTXZOQ-JTQLQIEISA-N 291.782 3.167 0 50 CGAA CCS[C@@H]1CCC[C@H]1NC(=O)Nc1ncccc1C 188325959 QDILCVVEOGPEEE-VXGBXAGGSA-N 279.409 3.186 0 50 CGAA c1ccc(-c2ncnc(Oc3ccc4c[nH]nc4c3)n2)cc1 1655223339 BEDTZEQVOFFHBS-UHFFFAOYSA-N 289.298 3.207 0 50 CGAA CCc1nccn1C[C@@H](C)N(C)Cc1sccc1C 1506429080 UYUDHBFRURSVQC-CYBMUJFWSA-N 277.437 3.336 0 50 CGAA C[C@H](Nc1nnc(C(C)(C)N)o1)c1ccc(Cl)cc1 1704314924 YGYSBVJJJRMUDV-QMMMGPOBSA-N 280.759 3.090 0 50 CGAA COc1ccc(NC(=O)COc2cccc(Cl)c2)cc1 3516036 AZBVVMVWJLZKAO-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA CN(C[C@@H]1CCCCO1)C(=O)c1ccc(F)cc1Cl 134071781 XDWPLDAQLKAJAS-NSHDSACASA-N 285.746 3.120 0 50 CGAA C[C@@H](NC(=O)c1ccc(F)cc1F)c1ccccc1 5937604 HCPZLJSHGAEIFF-SNVBAGLBSA-N 261.271 3.456 0 50 CGAA Cc1ccc(OC[C@H](O)CN[C@@H](C)c2ccccc2)c(C)c1 5968040 PRYBYAYBIFXKDM-FUHWJXTLSA-N 299.414 3.394 0 50 CGAA Cc1nc(-c2cccc(N3CCCC3=O)c2)n(C(C)(C)C)n1 1857679453 VNLJKSWRJUHQIH-UHFFFAOYSA-N 298.390 3.135 0 50 CGAA CC(C)(C)OC(=O)N1C[C@@H]2c3ccccc3NC[C@@H]2C1 105642359 UKODSGDGRCDPPY-YPMHNXCESA-N 274.364 3.063 0 50 CGAA in-vitro CCOC(=O)c1c[nH]c2cc(Br)ccc12 13379655 GBTDSENHTMLWAI-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA in-vitro O=C(NC1CCCCC1)c1ccc(F)c(F)c1F 16648401 OYFUCWOQNRDOBO-UHFFFAOYSA-N 257.255 3.166 0 50 CGAA CC(C)(C)c1ccc2[nH]c(C(=O)NCc3ccno3)cc2c1 935258880 AHXUDEMQFZUOFX-UHFFFAOYSA-N 297.358 3.383 0 50 CGAA Cc1cccc(-c2noc([C@@H]3CCC[C@@H]3CN)n2)c1F 848626350 BCOVBJJQJHPKSK-GHMZBOCLSA-N 275.327 3.027 0 50 CGAA CCOC(=O)c1c(C(F)F)nc2ccc(Cl)cn12 1857781951 WLBWQQWJHNUECL-UHFFFAOYSA-N 274.654 3.102 0 50 CGAA C[C@]1(NC(=O)c2cc3c([nH]2)CCC3)C[C@@H]1c1ccccc1 1875316634 DCSOTZVIZHYEJY-KDOFPFPSSA-N 280.371 3.179 0 50 CGAA C[C@@H]1CC[C@@H](N(C=O)Cc2c[nH]nc2-c2ccsc2)C1 1875324856 DPIJEEKXVBTFOU-BXUZGUMPSA-N 289.404 3.285 0 50 CGAA CCc1cc(NCc2c(C)cc(CO)cc2C)nc(C)n1 895742505 FPNOLXYEFCZSBT-UHFFFAOYSA-N 285.391 3.069 0 50 CGAA O=C(Nc1ccc2n[nH]cc2c1Cl)[C@H]1C[C@@H]1C(F)F 1775999024 MKGZBXCUNZJKKS-WDSKDSINSA-N 285.681 3.056 0 50 CGAA CC[C@@H](NC(=O)C[C@H]1CCC(=O)C1)C1CCCCC1 1775997531 GDLSNIFCVBBBMR-SWLSCSKDSA-N 265.397 3.221 0 50 CGAA CC(C)n1ccnc1CN(C)[C@@H](C)c1cccnc1 67691295 JTBHATZICIOJJY-ZDUSSCGKSA-N 258.369 3.052 0 50 CGAA Cc1ncc(CN2CCC[C@@H]2c2cccnc2)s1 334872907 SFICHNCVYIHYDK-CQSZACIVSA-N 259.378 3.184 0 50 CGAA O=c1cc(CSc2ccccn2)c2ccccc2[nH]1 8586194 YJDHCEIHBRQESS-UHFFFAOYSA-N 268.341 3.215 0 50 CGAA O=C(OC1CCNCC1)C(c1ccccc1)c1ccccc1 143115573 RFAAOXVGACLKHF-UHFFFAOYSA-N 295.382 3.114 0 50 CGAA O=S(=O)(Cc1ccccc1)c1ccc(Cl)cc1 225783 GEODDUCPHMQUPI-UHFFFAOYSA-N 266.749 3.314 0 50 CGAA O=C(Nc1ccc(F)cc1)N1CCc2ccccc21 318935 FOZKXJONFQQXRF-UHFFFAOYSA-N 256.280 3.420 0 50 CGAA COc1ccc(NC(=O)Nc2ccccn2)c(C)c1 397725 JFLUXZPXWJEMOH-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCO3)c1 445468 YXILMBMHPIRFSV-UHFFFAOYSA-N 269.300 3.284 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1 580060 LMMZERQQLIHFMV-OAHLLOKOSA-N 255.317 3.483 0 50 CGAA C[C@@H](CCc1ccccc1)NC[C@H](O)COc1ccccc1 1901929 UGMRTWWXYQCHGT-WMZOPIPTSA-N 299.414 3.037 0 50 CGAA C[C@@H]1CCN1c1noc(-c2ccc(Cl)cc2)c1C(=O)O 2356144715 JTBCXIITLUJIQP-MRVPVSSYSA-N 292.722 3.292 0 50 CGAA NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867797 OTQVBJOLKDGCBI-UHFFFAOYSA-N 283.718 3.049 0 50 CGAA CCc1nnc(NC(=O)c2c(F)cccc2Cl)s1 4079095 RTTPSBWBKALSSI-UHFFFAOYSA-N 285.731 3.145 0 50 CGAA Cc1cccc(NC(=O)C(=S)NC2CCCCC2)c1C 4831962 PYGIBFSILOZLLJ-UHFFFAOYSA-N 290.432 3.492 0 50 CGAA O=C(Nc1ccc(F)c(F)c1)c1cccc(-n2ccnc2)c1 117564981 UZXMQHBDFBWMED-UHFFFAOYSA-N 299.280 3.403 0 50 CGAA CCc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1 9088316 ODEWZXSKMGZDDM-UHFFFAOYSA-N 279.347 3.343 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](C)c1nc2ccccc2s1 225143684 ZZZYFHOKTVNDJY-MXWKQRLJSA-N 274.389 3.472 0 50 CGAA COc1ccccc1-c1ccc(N2CCC(C)CC2)nn1 67756074 DXYIPIYIRSPBFP-UHFFFAOYSA-N 283.375 3.389 0 50 CGAA Cc1ccccc1OC1CCN(CCc2ccccn2)CC1 20513414 WYUPLAPBLZKYQL-UHFFFAOYSA-N 296.414 3.476 0 50 CGAA CN(C)CCN(C)CC(c1ccccc1)c1ccccc1 22578824 GVEATOYRVYMEPS-UHFFFAOYSA-N 282.431 3.312 0 50 CGAA COc1cccc(Oc2ncc(Br)cn2)c1 111752195 SJAUCDXSPIMNFX-UHFFFAOYSA-N 281.109 3.040 0 50 CGAA CCN(Cc1ccc(F)cc1)C(=O)c1ccc(O)cc1 67934262 JRIYAWNKBHBLNL-UHFFFAOYSA-N 273.307 3.194 0 50 CGAA c1ccc2c(c1)-c1ccccc1-n1c-2nnc1[C@@H]1CCOC1 32513765 UOEXVSBSYYWULA-GFCCVEGCSA-N 289.338 3.419 0 50 CGAA COc1ccc(-c2ccc(C(C)(C)C(N)=O)cc2)c(C)c1 67820420 BAUGMCUTXVRXAI-UHFFFAOYSA-N 283.371 3.434 0 50 CGAA CC1CCN(C(=O)c2cc(-c3ccc(F)cc3)no2)CC1 6872508 XYONLEIFMJIOFK-UHFFFAOYSA-N 288.322 3.353 0 50 CGAA CS[C@H](C)CCN(C)Cc1cc(C(C)C)no1 215960404 DUWYJEOMWSSOEP-LLVKDONJSA-N 256.415 3.371 0 50 CGAA Cn1c(C(=O)NCc2cccnc2)ccc1-c1ccccc1 151499315 DTRCMNWCWJDNPO-UHFFFAOYSA-N 291.354 3.017 0 50 CGAA CCCn1c2ccccc2n2c(-c3ccccn3)nnc12 32590499 AUQNBAXQCOXRNS-UHFFFAOYSA-N 277.331 3.156 0 50 CGAA COc1ccc(-c2nnc3sc(C4CCC4)nn23)cc1 32102251 DDKAPGVOTAVZDF-UHFFFAOYSA-N 286.360 3.129 0 50 CGAA CC(C)CC[C@H](NCc1ccc(NC(N)=O)cc1)C1CC1 282755844 BCYSZCZVMWSNIQ-INIZCTEOSA-N 289.423 3.482 0 50 CGAA COc1ccc(Br)c(CNc2cccnc2)c1 128734226 BLNNXJOEJRKHAM-UHFFFAOYSA-N 293.164 3.465 0 50 CGAA COCc1ccc([C@H]2CCCN2Cc2cc(C)no2)o1 131419570 CWJQWYUPFRJYLO-CQSZACIVSA-N 276.336 3.060 0 50 CGAA Cc1nc(CN2CCS[C@@H](C(C)C)C2)cs1 174338301 KOQCLXCUOZICRP-GFCCVEGCSA-N 256.440 3.025 0 50 CGAA Cc1ccc2[nH]c(CNC(=O)[C@H](C)c3cccs3)nc2c1 174876486 MVVDLWVXSOFNDS-LLVKDONJSA-N 299.399 3.353 0 50 CGAA C[C@H]1[C@H](c2ccccc2)CCN1c1cccc(C(=O)O)n1 263403346 JUDGOGMIKZLSSJ-GXTWGEPZSA-N 282.343 3.162 0 50 CGAA COCC1(CNC(=O)Cc2ccc3ccccc3c2)CCC1 337176455 IZHLKFKZAIGNRS-UHFFFAOYSA-N 297.398 3.315 0 50 CGAA CCCCN(Cc1ccsc1)C(=O)C[C@@H]1CCOC1 426689247 MUYHSVHLZAGCNP-ZDUSSCGKSA-N 281.421 3.303 0 50 CGAA CCOC(=O)C1=CNc2c(cccc2C(F)(F)F)C1 95802886 ARZJITASPSUNLM-UHFFFAOYSA-N 271.238 3.120 0 50 CGAA Cc1nc(C(C)C)sc1-c1nc(-c2cccnn2)no1 95527641 PJJRSYQWEJVBRO-UHFFFAOYSA-N 287.348 3.082 0 50 CGAA CNc1nc(C)cc(-c2ccc([C@@H](C)N(C)C)cc2)n1 97522362 AXTAASOWPDFRHL-GFCCVEGCSA-N 270.380 3.116 0 50 CGAA CN(C(=O)CN1CC[C@@H]1c1cccs1)C1CCCCC1 244852942 VCJWDYGVYQABQV-CQSZACIVSA-N 292.448 3.286 0 50 CGAA Cc1cccc([C@@H](NC(=O)Cc2ccsc2)C2CC2)n1 243932270 BTYSSXQKDJRTJV-INIZCTEOSA-N 286.400 3.262 0 50 CGAA C[C@H]1C[C@@H](c2cccnc2)N(C(=O)NCc2ccccc2)C1 182777475 GSGLQORSFGPVRM-YOEHRIQHSA-N 295.386 3.374 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC[C@H](N)C2)cc1C 299740268 XTLSKIRQUHFMDD-IKGGRYGDSA-N 286.419 3.094 0 50 CGAA Cc1ccc(C)c([C@H](C)NC(=O)N(C)CCC(C)(C)O)c1 584889293 IXWQXBLYGYQWSQ-AWEZNQCLSA-N 292.423 3.167 0 50 CGAA Clc1ccc2nc(CN[C@H]3CCCSC3)[nH]c2c1 584892206 MYODGGXHFAAXIY-JTQLQIEISA-N 281.812 3.202 0 50 CGAA Cc1ccc(Br)cc1I 57806674 LRVKMSDCJCZTTB-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA in-vitro OC1(CN[C@H]2CC[C@H](Cc3ccccc3)C2)CCCC1 189184223 LCZVCVZQEJOHSN-SJORKVTESA-N 273.420 3.293 0 50 CGAA O=C(c1cc(Br)c[nH]1)C(Cl)(Cl)Cl 2570637 CQLTVLIUJXOOGD-UHFFFAOYSA-N 291.359 3.330 0 50 CGAA in-vitro O=Cc1cc(C(F)(F)F)ccc1Br 2541332 CSOBJYGHQOLWOD-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro Cc1ccccc1-n1ncc([C@@H](C)NC(=O)C2CC2)c1C 12596623 FZBYNNNDYWHUCF-GFCCVEGCSA-N 283.375 3.076 0 50 CGAA Cc1cccc(CN2CCN(Cc3ccccc3F)CC2)c1 19781871 ZJZVJXRMIHRPII-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA CCc1ccc(-c2nccn2CC[C@H]2CCCOC2)nc1 1857674498 KWSLSTMIYAYGJH-OAHLLOKOSA-N 285.391 3.324 0 50 CGAA C[C@@H]1CN(C(=O)c2ccccc2-n2cccn2)CC(C)(C)C1 344991488 LCNRKYGWWVGZJX-AWEZNQCLSA-N 297.402 3.381 0 50 CGAA CC1(C)C[C@H](NC(=O)CCCc2ccc(F)cc2)CCO1 568899079 UOKLHBQMRCQYRS-OAHLLOKOSA-N 293.382 3.222 0 50 CGAA COC(=O)CCc1csc(-c2c(F)cccc2OC)n1 234629679 VKOZKDCGMZLJMZ-UHFFFAOYSA-N 295.335 3.063 0 50 CGAA CN(C)CCOc1cccc(-c2cccc3c2COC3)c1 1243752650 WNTIFSUWTWEZQK-UHFFFAOYSA-N 283.371 3.324 0 50 CGAA c1cnc2ccnc(N3CCC[C@H]3[C@@H]3CCCOC3)c2c1 1875286754 DOJZQRFHEDVFSN-CJNGLKHVSA-N 283.375 3.025 0 50 CGAA C=CC(=O)N(C)[C@@H](CCc1ccccc1)C(F)(F)F 1875376369 USHWUDRDYMLOLM-LBPRGKRZSA-N 271.282 3.195 0 50 CGAA C=CC(=O)N1C[C@H](C)Oc2ccc(C(F)(F)F)cc21 1776003566 XNGVACNFRPFMRK-QMMMGPOBSA-N 271.238 3.005 0 50 CGAA COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1 38258992 CBOILEULVFQPKE-ZWKOTPCHSA-N 295.382 3.075 0 50 CGAA in-vitro COc1ccc(OC(=O)/C=C/c2ccccc2)cc1 225323 PPQWXTUHTYLFLO-KPKJPENVSA-N 254.285 3.314 0 50 CGAA O=Cc1cc(Cl)ccc1OC(=O)c1ccccc1 316397 JDVXZDGJVLEODJ-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA C[C@@H]1Cc2cc([C@@H](C)Nc3ncc4c(n3)COC4)ccc2O1 2325775530 CDPAMJRFAJSHMN-GHMZBOCLSA-N 297.358 3.003 0 50 CGAA c1ccc(OCCCN2CCC[C@@H]2c2ccon2)cc1 2325793251 MYSIFXURBNZSNO-MRXNPFEDSA-N 272.348 3.281 0 50 CGAA COc1ccc(NCC2OCc3ccccc3CO2)cc1 258218 GMHNMDZBEDXUMQ-UHFFFAOYSA-N 285.343 3.180 0 50 CGAA COc1ccc2occ(C(=O)c3ccc(C)cc3)c(=O)c2c1 264990 GXLNVPVQLNVXDY-UHFFFAOYSA-N 294.306 3.341 0 50 CGAA Cc1nccn1CC(=O)c1cc(Cl)ccc1Cl 408134 BQHAMDGZDYTZRW-UHFFFAOYSA-N 269.131 3.381 0 50 CGAA Cc1c(C(=O)N[C@@H](C)[C@@H]2CCCO2)oc2ccccc12 1056006 DXTNETSUOYYIQX-AAEUAGOBSA-N 273.332 3.039 0 50 CGAA Fc1cccc(Cl)c1Cn1cc(Br)cn1 4856241 GVCAJKZVRAFVOD-UHFFFAOYSA-N 289.535 3.486 0 50 CGAA COc1cccc(C(=O)Nc2ccc(C)c(NC(C)=O)c2)c1 10773843 KLCQNRVRENTYDD-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA Cc1ncc(/C=C/C(=O)N2CCc3ccccc3C2)s1 112227139 PAJYCOSWLAPAOM-VOTSOKGWSA-N 284.384 3.050 0 50 CGAA Cc1ccc(CN(C)C(=O)CCN2CCC[C@@H](C)C2)cc1 20599118 MRPZOOWJOJOOBX-MRXNPFEDSA-N 288.435 3.075 0 50 CGAA CCc1nc(C)c(C(=O)NCCC2=CCCCC2)o1 65372010 GFAMLVPKQPUOPS-UHFFFAOYSA-N 262.353 3.166 0 50 CGAA CC/C=C(\C)[C@H]1CC(=O)Nc2cc(OC)cc(OC)c21 65396746 QQACTMOTXJXSIR-GCZGVDRJSA-N 275.348 3.486 0 50 CGAA CC[C@H](c1cccnc1)N(C)Cc1ccc2nonc2c1 67741554 ZKSUFQVTJRBUCO-MRXNPFEDSA-N 282.347 3.201 0 50 CGAA C[C@H](NC(=O)Nc1ccccc1Cl)[C@H]1CCCO1 2772731 UWDQYNUUZAAZEX-JOYOIKCWSA-N 268.744 3.029 0 50 CGAA CO[C@@H]1CCCN(Cc2ccc(F)c(C)c2)CC1 378632798 LLDUOGHOKYIERF-CQSZACIVSA-N 251.345 3.135 0 50 CGAA Cc1noc(C)c1[C@H]1CCCN1C(=O)C(C)(C)C 35511210 VJQILJOGXYTOLF-LLVKDONJSA-N 250.342 3.001 0 50 CGAA CC[C@@H](NC(=O)C1CCCC1)c1ccc(OC)c(OC)c1 72119406 STKIKVRZHJBFNN-CQSZACIVSA-N 291.391 3.461 0 50 CGAA CCCCc1nc(-c2nccn2[C@@H](C)COC)c(Cl)[nH]1 71751176 JQIKEYALAHCJQF-JTQLQIEISA-N 296.802 3.477 0 50 CGAA C[C@H](CCN1CCC[C@@H](c2nc[nH]n2)C1)c1ccccc1 377078945 BDVMJFFZVSMISA-GDBMZVCRSA-N 284.407 3.178 0 50 CGAA CN(Cc1cccnc1)C[C@H]1CCN(c2ccccc2)C1 77303820 FMVJXBOFGPOWEK-QGZVFWFLSA-N 281.403 3.040 0 50 CGAA Cc1cc2c(-c3cccc4ccnn34)ncnc2s1 426555341 APIOCJKZCLEOIP-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA COc1ccc(-c2cc(C)c(C)c(C)n2)c(OC)n1 426387823 SHESQRYEBOEFBA-UHFFFAOYSA-N 258.321 3.086 0 50 CGAA COC(=O)c1ccc(-c2ccccc2C=O)cc1F 97756971 NQDGFNYWSCGSQV-UHFFFAOYSA-N 258.248 3.092 0 50 CGAA C[C@]1(c2ccccc2)CCCN(Cc2cncnc2)C1 91876559 XGTDZQKTVOCKIQ-KRWDZBQOSA-N 267.376 3.030 0 50 CGAA O=C1C[C@@H](Cc2ccccc2)CN1CCCCCF 95505601 RHCMAFHCZXKTCP-OAHLLOKOSA-N 263.356 3.217 0 50 CGAA COCCC[C@@H]1CCCCN1C(=O)NC1CCCCC1 824385249 MPOJZOJCVBBRCH-HNNXBMFYSA-N 282.428 3.310 0 50 CGAA Cc1ccc2cc(CO)c(-c3ccncc3)nc2c1 952977813 OYXUGVVVCXLVJH-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA C[C@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1N 170681643 SITFXEJXVJSMDJ-DZGCQCFKSA-N 280.371 3.287 0 50 CGAA O=C(Nc1ccc(F)nc1F)C1(c2ccccc2)CC1 170607530 RXTHXKBIZGTYJV-UHFFFAOYSA-N 274.270 3.030 0 50 CGAA C[C@H](Oc1ccc2c(c1)CCC2=O)c1nc(C2CC2)no1 186846899 XACAQZSWVYIZST-VIFPVBQESA-N 284.315 3.216 0 50 CGAA CC(C)c1cnn(CC(=O)N[C@H](C)c2ccc(F)cc2)c1 582964977 ZGJLTXZYQZPORN-GFCCVEGCSA-N 289.354 3.023 0 50 CGAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Cl 100796883 AMQBBWMQJONXHH-VDUILEQBSA-N 293.750 3.025 0 50 CGAA Cc1cc2cc(CNc3ncc(F)c(N(C)C)n3)ccc2[nH]1 1704308833 LQQMCJKTPMVEEJ-UHFFFAOYSA-N 299.353 3.084 0 50 CGAA Cc1ncc(Cl)c(NCCC2CCN(C(C)C)CC2)n1 1704326206 XRVXJMYNBFPVMU-UHFFFAOYSA-N 296.846 3.361 0 50 CGAA COc1ccccc1-c1cnn2c(C)cc(C)nc12 5352172 MINCRUOQRFQHSY-UHFFFAOYSA-N 253.305 3.022 0 50 CGAA c1cc(-c2ccc(Cc3ccc4c(c3)OCCO4)cc2)n[nH]1 1772819060 OQAPIGLQFUMERS-UHFFFAOYSA-N 292.338 3.439 0 50 CGAA CCOc1ccccc1NC(=O)c1sc(C)nc1C 5183459 QTJDYXSNOXCZPN-UHFFFAOYSA-N 276.361 3.411 0 50 CGAA CC(C)n1c(S)nnc1-c1ccccc1Cl 11692589 SWDDXIVAZFBRBT-UHFFFAOYSA-N 253.758 3.468 0 50 CGAA O=C(O)Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1 13439454 ZLRHIFFUAJZHRW-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA O=C(NCC1(C2CC2)CCC1)Nc1ccc2c(c1)OCO2 153790798 MXYQKLIOVAKRHW-UHFFFAOYSA-N 288.347 3.117 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1Cl 2389150 JBKHFGREKMCWAU-NSHDSACASA-N 299.754 3.381 0 50 CGAA in-vitro CCCC[C@H](C)C(=O)Nc1c[nH]nc1-c1nccs1 337564210 PCNBWYRTHPVPGW-VIFPVBQESA-N 278.381 3.298 0 50 CGAA COCC[C@H](N[C@@H](C)c1cn[nH]c1)c1ccc(Cl)cc1 253416094 YJDRNERRBSNJDE-NHYWBVRUSA-N 293.798 3.492 0 50 CGAA CCc1nc(NCc2ncccc2NC)c2ccsc2n1 359851431 WWAMROZVOCMQGA-UHFFFAOYSA-N 299.403 3.303 0 50 CGAA COC(=O)c1ccc(CN2CCc3ccccc32)cc1 6715953 GJENZVHUACUNTN-UHFFFAOYSA-N 267.328 3.036 0 50 CGAA CN1Cc2cc(-c3cccc(N(C)C)c3)ccc2C1=O 1240986995 VBCKTXQEDDXMEI-UHFFFAOYSA-N 266.344 3.005 0 50 CGAA CC12CC(CSc3ncnc4ccccc34)(CO1)C2 952992714 RKNMPJZMUPZMNJ-UHFFFAOYSA-N 272.373 3.291 0 50 CGAA Cc1cccc(-c2noc(C3CCN(CC4CC4)CC3)n2)n1 1875284023 JZPUXXYBWTVQRS-UHFFFAOYSA-N 298.390 3.029 0 50 CGAA C=CC(=O)N(Cc1cc(C)cc(OC)c1)C1CC(F)(F)C1 1875388530 FSKVLSKBCOBKRC-UHFFFAOYSA-N 295.329 3.316 0 50 CGAA O=C(Nc1cccc(CN2CCCC2)c1)C1CCC1 43829447 WAJSUKDPOQERAE-UHFFFAOYSA-N 258.365 3.021 0 50 CGAA Cc1ccc(C)c(CN2CCC[C@H](CC(=O)O)CC2)c1 299746581 YFMMJUSJCNTEDL-HNNXBMFYSA-N 275.392 3.380 0 50 CGAA CCc1ccnc(NC(=O)c2cc(O)nc3ccccc23)c1 2100544808 KCRQKVLZFZIEHT-UHFFFAOYSA-N 293.326 3.150 0 50 CGAA C[C@@H]1C[C@H](c2ccsc2)CN1c1ccc(C(=O)O)cn1 2325765608 IZVPJIMPZJHVFQ-MFKMUULPSA-N 288.372 3.224 0 50 CGAA c1ccc(-c2cc3c(N4CCOCC4)ncnc3s2)cc1 102509 DLOZQOYWXVDIMO-UHFFFAOYSA-N 297.383 3.195 0 50 CGAA COc1ccc(CCC(=O)Nc2ccc(N(C)C)cc2)cc1 168355 FMTMMQYIWQUTCA-UHFFFAOYSA-N 298.386 3.333 0 50 CGAA COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 187309 UVIDYPCYACCLOZ-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA COc1ccc2oc(C(F)(F)C(F)(F)F)cc(=O)c2c1 306474 PVPNXWVABJLOLO-UHFFFAOYSA-N 294.175 3.456 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)N1C[C@@H](C)O[C@H](C)C1 397055 XWUKLQJCWHSCJW-GHMZBOCLSA-N 282.771 3.290 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccccc1 461249 YJFAKJDQBVTXBU-LSDHHAIUSA-N 295.338 3.200 0 50 CGAA COc1ccc(OCCCCc2c(C)n[nH]c2C)cc1 2484823 UFCJOCOGXQIVPU-UHFFFAOYSA-N 274.364 3.437 0 50 CGAA Oc1ccc(-c2ocnc2Cc2ccccc2)cn1 2356162309 HGIZFCWACMIXFK-UHFFFAOYSA-N 252.273 3.033 0 50 CGAA COc1cc(N=c2ccc3ccc(C)nc3[nH]2)cc(OC)c1 2356165979 METZUVSLULSAFX-UHFFFAOYSA-N 295.342 3.121 0 50 CGAA O=C1CC[C@@H](c2ccccc2)CCN1Cc1cscn1 2356169149 MUPJHCRXKVVBQX-CQSZACIVSA-N 286.400 3.439 0 50 CGAA CCCCNc1nc(=S)n(CC)c(C)c1C(C)=O 2836338 LQIWTLRBGQDSLD-UHFFFAOYSA-N 267.398 3.356 0 50 CGAA c1cc2c(cc1CNC13CC4CC(CC(C4)C1)C3)OCO2 4030893 LYIPGBDYQYFMKE-UHFFFAOYSA-N 285.387 3.474 0 50 CGAA Fc1ccccc1-c1ccc(CNC[C@@H]2CCCO2)o1 6697057 LOBDXHKBHCRMLS-LBPRGKRZSA-N 275.323 3.354 0 50 CGAA CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1 9315200 YMFNEQYNFBISCU-UHFFFAOYSA-N 294.398 3.178 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN(CCO)C2CC2)o1 225533838 ZQVJAFVKXOXZDK-UHFFFAOYSA-N 289.350 3.351 0 50 CGAA CCOC(=O)c1csc(Cc2ccc(F)cc2)n1 106433684 MVUAVOHKNVZAEU-UHFFFAOYSA-N 265.309 3.050 0 50 CGAA CNCCCOc1ccccc1-c1ccc(O)cc1 67881570 UJUFIFBTZOLYPF-UHFFFAOYSA-N 257.333 3.048 0 50 CGAA Cc1c(NC(N)=S)ccc(Br)c1Cl 67800274 WZTKQVUYKOTJFM-UHFFFAOYSA-N 279.590 3.066 0 50 CGAA Cc1ccc(-c2noc(C)c2C(=O)O)c(Cl)c1 404542637 GCWSQRUEFRNICR-UHFFFAOYSA-N 251.669 3.310 0 50 CGAA CC(C)OCCN1Cc2ccccc2C2(CCC2)C1 352352527 JVQUVHPGSQIBMO-UHFFFAOYSA-N 259.393 3.349 0 50 CGAA O=C1C[C@H](Cc2ccccc2)c2c(n[nH]c2C2CCC2)N1 34486805 KPKRDHVGGYBIGR-ZDUSSCGKSA-N 281.359 3.346 0 50 CGAA O=C(O)CCC(=O)c1ccc2c(c1)Cc1ccccc1O2 71772349 WECXZBFFEWOFQE-UHFFFAOYSA-N 282.295 3.431 0 50 CGAA Cc1c(CNC(=O)c2cnn(C(C)C)c2)oc2ccccc12 77504998 HEUKWPKCVMFNKA-UHFFFAOYSA-N 297.358 3.449 0 50 CGAA C[C@H](Cc1ccsc1)n1ccnc1-c1nccn1C 71771360 LBRSBYCXSNDUAO-LLVKDONJSA-N 272.377 3.149 0 50 CGAA C[C@@H]1CCCC[C@H]1CNc1ccc(CNC(N)=O)cc1 152876289 AERWBHRPYVJPIM-OCCSQVGLSA-N 275.396 3.093 0 50 CGAA Cc1ccc(C2CC(NC[C@@H](CO)c3cccnc3)C2)cc1 367904673 QRTFSRMSBZIRQC-XBMUEBEBSA-N 296.414 3.002 0 50 CGAA CN1CCC[C@@]2(CCCN(Cc3ccc(Cl)o3)C2)C1 215929864 OTCDKPNVYFFOHO-OAHLLOKOSA-N 282.815 3.241 0 50 CGAA O=C(Nc1ccccc1Cl)N1CC[C@H]2OCCC[C@H]2C1 130409853 LRBUGBFUMZOAJA-SMDDNHRTSA-N 294.782 3.373 0 50 CGAA C[C@H](CO)NCc1ccc(Sc2ccccc2)cc1 156927586 NTUKLFBUWXPKAF-CYBMUJFWSA-N 273.401 3.308 0 50 CGAA C[C@H](N[C@H]1c2ccccc2C[C@H]1O)[C@H]1C[C@@H]1c1cccs1 376648475 IXPMOCNLIGJNGR-KPYMUPAYSA-N 299.439 3.488 0 50 CGAA CC(C)(C)CCC(=O)N1CC(C)(C)[C@@H]1[C@H]1CCCO1 378042893 PQEGAQUFLCQMPB-OCCSQVGLSA-N 267.413 3.229 0 50 CGAA CC1=CC[C@@]2(CO)CO[C@H](c3ccc(N(C)C)cc3)[C@H]1C2 136419153 YIYYMQXKZZQRCR-RCCFBDPRSA-N 287.403 3.159 0 50 CGAA C[C@H](NC(=O)N1CCC(F)(F)CC1)c1cccs1 426549901 JCVGBBYSUTXUKO-VIFPVBQESA-N 274.336 3.250 0 50 CGAA C[C@H](C(=O)O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 237470351 JFZPHBAXXWDSLA-CXAGYDPISA-N 281.355 3.107 0 50 CGAA CCOC(OCC)C(Cl)(Cl)C(=O)c1ccccc1 98213444 DKFQLIPGIODRSK-UHFFFAOYSA-N 291.174 3.442 0 50 CGAA Cc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1C(=O)O 179234422 IHSLNUTZZLBMAX-UHFFFAOYSA-N 297.301 3.457 0 50 CGAA CCOCCC(=O)NCC1(c2cccc(F)c2)CCCC1 534669606 PJKODDBOHXQROX-UHFFFAOYSA-N 293.382 3.180 0 50 CGAA COCc1ccc2ccccc2c1-c1cncnc1 534651153 PXOTYEAXUOOMAN-UHFFFAOYSA-N 250.301 3.443 0 50 CGAA Cc1nc2ccccc2nc1CS[C@@H]1CCCOC1 272491163 SEECLZUQENDQEP-GFCCVEGCSA-N 274.389 3.350 0 50 CGAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CN)C3)s1 299803150 YIAWKODBUIVVKE-LLVKDONJSA-N 291.347 3.019 0 50 CGAA Cc1ccc([C@@H](C)CCN2CCC(c3nc[nH]n3)CC2)o1 670448739 YOYDBWNYKPWCOL-LBPRGKRZSA-N 288.395 3.079 0 50 CGAA O=C(NC/C=C/c1ccccc1)C1(N2CCCC2)CCCC1 952873193 IGPVETOQFKATGO-DHZHZOJOSA-N 298.430 3.225 0 50 CGAA CCC(CC)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccco1 193133262 UCRBNFSOMXJEAB-UONOGXRCSA-N 279.380 3.130 0 50 CGAA c1ccc2c(CN3CCC[C@H]4CCC[C@@H]43)n[nH]c2c1 678213185 OEBFKFNRQUIDJU-WBMJQRKESA-N 255.365 3.327 0 50 CGAA CCN(C(=O)Nc1ccccn1)[C@H](C)[C@H](O)c1ccccc1 585140049 LEMNAHVZKAFEOF-CJNGLKHVSA-N 299.374 3.058 0 50 CGAA CN(C)C[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1 1506400326 DOWVKRGDFGDVGS-LBPRGKRZSA-N 289.810 3.276 0 50 CGAA CCc1cc(Nc2cnn(C(C)(C)C)c2)nc(C)n1 302036964 FXYSKJIBZKAMPN-UHFFFAOYSA-N 259.357 3.043 0 50 CGAA Cc1cnc(NC(=O)c2ccc(Br)o2)s1 5509851 PEZPKRCSYQLBMP-UHFFFAOYSA-N 287.138 3.059 0 50 CGAA O=C(C1CCCC1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12144794 MMGGNIXHKGUYPH-OAHLLOKOSA-N 283.375 3.417 0 50 CGAA COc1ccc(NC(=O)c2cc(C)oc2C)cc1OC 13326326 JRZIIECCUKFNII-UHFFFAOYSA-N 275.304 3.166 0 50 CGAA N=C(O)N1CCC[C@H]1C[C@@H]1CCCc2ccccc21 328588732 NVRSDAGRKMYBFB-KBPBESRZSA-N 258.365 3.454 0 50 CGAA CCCCc1nc(C)cc(N2CC[C@@](CO)(CCC)C2)n1 585083499 WWNFYEQEVCKXGD-KRWDZBQOSA-N 291.439 3.117 0 50 CGAA CSc1ccc(-c2nc(=O)c3sccc3[nH]2)s1 1875339499 MJGHMKFEPWFZKS-UHFFFAOYSA-N 280.399 3.435 0 50 CGAA Clc1ccc2c(c1)CC[C@@H](N[C@H]1CC13CCOCC3)C2 1171099600 JPYRIDPVYOSUGL-CVEARBPZSA-N 291.822 3.356 0 50 CGAA C=CC(=O)Nc1ccc(OCc2ccccn2)cc1C 1775997668 OSUAJUCQCJGGMC-UHFFFAOYSA-N 268.316 3.094 0 50 CGAA Fc1c(Cl)cccc1CNC[C@H]1CCc2nccn2C1 275605036 QRKAVDQYFWVLNE-LLVKDONJSA-N 293.773 3.028 0 50 CGAA Cc1nc(CN(C)[C@@H](C)c2ccccn2)sc1C 179259076 PGONDMTZXAZVDO-NSHDSACASA-N 261.394 3.348 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1 43031 OMLKIKNLOHRWFC-UHFFFAOYSA-N 295.294 3.472 0 50 CGAA COc1ccc(-c2cc(-c3cc(OC)ccc3O)[nH]n2)cc1 13111091 RZODUFKQXLUCTQ-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA CC[C@H](C(=O)NCc1ccccc1)c1ccccc1 30702 JNFIUVLYRPGSIT-INIZCTEOSA-N 253.345 3.497 0 50 CGAA O=C(Nc1ccc(Br)cc1)c1ccco1 290045 KAMNXJSIJYSCFV-UHFFFAOYSA-N 266.094 3.294 0 50 CGAA CCn1ncc(Cl)c1C(=O)N[C@@H](C)c1ccccc1 371781 ROGMGUWHSRLEIF-JTQLQIEISA-N 277.755 3.047 0 50 CGAA Cc1sc2ncn(-c3ccc(F)cc3)c(=O)c2c1C 464406 FLUXLTANPKCJEQ-UHFFFAOYSA-N 274.320 3.203 0 50 CGAA O=S(=O)(Nc1cccc(Cl)c1)c1cccc(F)c1 464524 SBTDUQIXIKKEBN-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA O=C(CSc1ccccc1)NCCc1ccc(F)cc1 859901 NOLFIFRIVCDEDX-UHFFFAOYSA-N 289.375 3.277 0 50 CGAA C[C@@H]1CCc2c(C(=O)NCc3ccco3)csc2C1 1053772 JVGKCHKSVNHSRZ-SNVBAGLBSA-N 275.373 3.396 0 50 CGAA CC(C)(C)OC(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(=O)O 2379486 ADTXMICUZGOWDF-QWHCGFSZSA-N 291.347 3.212 0 50 CGAA CCCNC(=O)C(c1ccccc1)c1ccccc1 2765358 OJPOMJHDPJNFCY-UHFFFAOYSA-N 253.345 3.345 0 50 CGAA Cc1cc(C)c(C)c(OCCOCCN2CCCCC2)c1 2896646 JJYGXPUULDSUBO-UHFFFAOYSA-N 291.435 3.493 0 50 CGAA CCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C 2983150 NDRGGDPLOCOUHU-UHFFFAOYSA-N 275.348 3.054 0 50 CGAA COc1ccccc1CNC(=O)c1ccc(OC(C)C)cc1 3328574 OVOSSOKVFJCETC-UHFFFAOYSA-N 299.370 3.412 0 50 CGAA CCOc1ccc(CNCc2cccnc2)cc1OCC 4413462 ZYHYPEFAWKBVOD-UHFFFAOYSA-N 286.375 3.169 0 50 CGAA C[C@H]1C[C@@H](C)CN(C2CCN(Cc3cccnc3)CC2)C1 4712162 WSHXXAJVMARHCF-IYBDPMFKSA-N 287.451 3.024 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccncc1 4750433 VPBUNUBLCIPFIK-UHFFFAOYSA-N 284.403 3.304 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)cc1 4841952 YVZQGSHTYGUHDR-CHWSQXEVSA-N 289.375 3.405 0 50 CGAA CCOc1ccc(C(=O)Nc2ccnn2[C@H](C)C(C)C)o1 55197719 ALJHFXGQAIHSMD-LLVKDONJSA-N 291.351 3.344 0 50 CGAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)/C=C\C(=O)O)cc1 100156432 MMBXDVKRIPMJCB-CYRCAWSMSA-N 275.348 3.018 0 50 CGAA Cc1cccc([C@H]2CCCN(CCCc3nnc(C)[nH]3)C2)c1 20913407 FOEMUJFQYCGYNO-KRWDZBQOSA-N 298.434 3.234 0 50 CGAA c1ccc2sc(CCN[C@H]3CCCSC3)nc2c1 61571774 LIAORXNIVOXXNN-NSHDSACASA-N 278.446 3.324 0 50 CGAA O=C(Nc1ccncc1F)[C@@H]1CSc2ccccc21 123072729 VMXDWJPORMQUPJ-SNVBAGLBSA-N 274.320 3.049 0 50 CGAA O=C1O[C@@]2(CCC[C@@]23CCCS3)O[C@@H]1c1ccccc1 33804249 UIRCCJJJUIYHGC-FVQBIDKESA-N 290.384 3.447 0 50 CGAA CC(C)(C)C1CCC(CC(=O)NCc2ncc[nH]2)CC1 125368960 OSHXTNNGWZZVBG-UHFFFAOYSA-N 277.412 3.269 0 50 CGAA Cc1n[nH]cc1C1CCN(CC[C@@H](O)c2ccccc2)CC1 367133748 PSEYLTXVEKBBCE-GOSISDBHSA-N 299.418 3.021 0 50 CGAA CCc1nc(N2CCC[C@H](c3ccccc3C)C2)no1 77287626 VSHQXYYVBCJETA-ZDUSSCGKSA-N 271.364 3.324 0 50 CGAA CC(C)[C@@H](C)NC(=O)N(C)Cc1ccc2ccccc2n1 426555428 HDFXRIPBWWHPEA-CYBMUJFWSA-N 285.391 3.421 0 50 CGAA Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1N 96299621 CXOFLZNSRAUGHX-UHFFFAOYSA-N 295.264 3.122 0 50 CGAA CCCc1nc(C(=O)NCc2ccsc2)cs1 91656194 NEXRADDDCWIYOI-UHFFFAOYSA-N 266.391 3.087 0 50 CGAA Cc1ccc(OC(C)(C)c2nc([C@H]3CCOC3)no2)cc1 96151470 ZANQIOFWMPQVGC-LBPRGKRZSA-N 288.347 3.196 0 50 CGAA CN(C)c1nc2c(c(-c3cccc4c3OCC4)n1)CCCC2 97244120 FVXMOHKHDYGJGH-UHFFFAOYSA-N 295.386 3.023 0 50 CGAA CCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 239402674 QYXCATHACHLART-SRABZTEZSA-N 293.366 3.335 0 50 CGAA Cc1nc(-c2scnc2C)n(CCc2ccccc2)n1 96162811 WPDGOVYJNCCRKR-UHFFFAOYSA-N 284.388 3.261 0 50 CGAA CN(CCSc1ccccc1)Cc1nnc(C2CC2)o1 244795154 RAOYKUCXDUPQDN-UHFFFAOYSA-N 289.404 3.171 0 50 CGAA Nc1ccc(SC[C@H]2CCCN3CCCC[C@@H]23)nc1 252548837 QMPGMNYEHWSANV-OCCSQVGLSA-N 277.437 3.020 0 50 CGAA CC[C@@H](c1cccc(C)n1)n1cnc2cc(C)ccc2c1=O 584893053 SHPXNLFRBGQTOF-KRWDZBQOSA-N 293.370 3.408 0 50 CGAA CCc1cccc2c(CC(=O)OC)cc(Cl)nc12 675082345 YXEBPRWNOBSSET-UHFFFAOYSA-N 263.724 3.166 0 50 CGAA CCc1ccc(CN2CCC[C@H](Cn3ccnc3C)C2)nc1 670459025 FBVPBCCYMCERSJ-KRWDZBQOSA-N 298.434 3.061 0 50 CGAA CC(C)(C)OC(=O)NC1(c2ccc(N)cc2)CCC1 51951660 SOYSJYBVYFILEK-UHFFFAOYSA-N 262.353 3.173 0 50 CGAA in-vitro CCCCc1cc(=O)oc2cc(C)cc(OC(C)=O)c12 886024597 MHILHNKKHZJZIB-UHFFFAOYSA-N 274.316 3.369 0 50 CGAA CC[C@H](c1ccccn1)N(C)C(=O)c1cccn1C1CC1 952973270 WSNLVHIXFBHLOM-OAHLLOKOSA-N 283.375 3.441 0 50 CGAA c1cncc([C@H]2CCN(c3ncnc4ccccc34)C2)c1 1642849333 YLSGRYZRLXHSRN-AWEZNQCLSA-N 276.343 3.019 0 50 CGAA Nc1nc(-c2ccc(Br)cc2)cs1 392706 ZBRNKOLWXWMLTA-UHFFFAOYSA-N 255.140 3.155 0 50 CGAA biogenic,in-vitro O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1 284300 KULPPJVCBSVRON-VAWYXSNFSA-N 282.368 3.213 0 50 CGAA COc1ccc(CC(=O)Cc2ccc(OC)cc2)cc1 5359658 CDAXBXJOPWBMAB-UHFFFAOYSA-N 270.328 3.058 0 50 CGAA O[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C2CC2)C1 1772700886 FTIQNPNBDPEAOS-LSDHHAIUSA-N 299.336 3.441 0 50 CGAA CCOc1cccc(C[C@H]2C(=O)Nc3ccccc32)c1OC 15017064 GISJTAHXBIQYPI-CQSZACIVSA-N 297.354 3.372 0 50 CGAA COc1ccc(CNc2ccc(C(=O)O)cc2C)cc1 16578438 BTZVJNIVNSZMES-UHFFFAOYSA-N 271.316 3.314 0 50 CGAA CCCCc1ccc(C(=O)NCCN2CCCCC2)cc1 16580701 WDKXERNZAGFNQS-UHFFFAOYSA-N 288.435 3.245 0 50 CGAA COc1ccc(CNCCc2cccc(F)c2)cc1OC 19720407 MISFEMKRBRYWRB-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA O=C(Nc1cccc(-c2nc[nH]n2)c1)c1ccccc1Cl 363411858 SEMLXPUIFCLENE-UHFFFAOYSA-N 298.733 3.377 0 50 CGAA Cc1ccc(C)c2c(C)c(C(=O)NCc3cocn3)oc12 408512861 PDKWCJLCHKOCEV-UHFFFAOYSA-N 284.315 3.276 0 50 CGAA CC1=C(C)CN(C(=O)Nc2cnn([C@@H](C)C3CC3)c2)CC1 333482319 SNBBDTBFNQCMSP-ZDUSSCGKSA-N 288.395 3.428 0 50 CGAA c1c(C2CC2)noc1CNc1nc(C2CC2)nc2c1CCC2 1120960393 UFQVSNAHQPOEIX-UHFFFAOYSA-N 296.374 3.320 0 50 CGAA O=C(CCc1ccccc1)Nc1ccc2[nH]cnc2c1 40268174 IJHIEAWPFXXSFW-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA Cc1ccc(-c2ncnc3nc[nH]c23)c2ccccc12 199309582 HZTYQTGYQZFGOP-UHFFFAOYSA-N 260.300 3.482 0 50 CGAA O=C(Cc1c[nH]c2ccccc12)NC12CCC(CC1)C2 374605554 PZEJRSFPXLMFLN-UHFFFAOYSA-N 268.360 3.159 0 50 CGAA O=C(Nc1snc2ncccc12)C1CC[C@@H]2C[C@H]2CC1 2325767646 KUVCQPAAYHQGSI-GHMZBOCLSA-N 287.388 3.456 0 50 CGAA Cc1ccc([C@@H]2C[C@H](C)N(c3ccc(C(=O)O)cn3)C2)cc1 2325854704 QRWSFOBDAGFCDV-XJKSGUPXSA-N 296.370 3.471 0 50 CGAA O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCCCC1 74558 WSQNPQSQXCDIQA-UHFFFAOYSA-N 291.775 3.044 0 50 CGAA COc1c(Cl)ccc(Cl)c1C(=O)NC(C)C 94778 SQYLWPGMNWVPNL-UHFFFAOYSA-N 262.136 3.140 0 50 CGAA O=S(=O)(NCc1ccccc1)c1ccc2ccccc2c1 441726 VIUHHBPCWCKOFL-UHFFFAOYSA-N 297.379 3.318 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1 452306 CKBUKKLJVQXISQ-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA COc1ccc(NC(=S)N2CCCC[C@H]2C)c(OC)c1 612739 HFIADCOUUCVYOL-LLVKDONJSA-N 294.420 3.275 0 50 CGAA CCc1c(C)nc2nnc(-c3ccccc3Cl)n2c1O 3032711 QMLSWXMDNVBURP-UHFFFAOYSA-N 288.738 3.021 0 50 CGAA CCCCc1ccc(NC(=O)c2cnccn2)cc1 4011112 XOHRMLKRVJSVIE-UHFFFAOYSA-N 255.321 3.072 0 50 CGAA Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C 4355365 UJVGNAGSKNWHMQ-UHFFFAOYSA-N 288.435 3.342 0 50 CGAA CCn1c(NCc2ccncc2)nc2ccccc21 4755842 RYICMTMDQKNWMY-UHFFFAOYSA-N 252.321 3.063 0 50 CGAA COc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1 6702865 GZEHINFEEYNKPU-UHFFFAOYSA-N 296.282 3.141 0 50 CGAA CC(C)Oc1ccc(C(=O)Nc2ccncc2)cc1 6715972 BEWPHTFKNZATSJ-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA CC(C)c1ccc([C@H]2CC(=O)c3cn[nH]c3C2)cc1 8996229 FLIXADGZSVJCBG-CYBMUJFWSA-N 254.333 3.446 0 50 CGAA Oc1cc(Br)c(F)cc1C(F)(F)F 306792227 AELRWNJBJBKNMA-UHFFFAOYSA-N 258.996 3.313 0 50 CGAA CC(C)[C@H](C)N(Cc1ccco1)C(=O)CC1CCOCC1 55359805 IXNFDFIZVDXRDF-AWEZNQCLSA-N 293.407 3.469 0 50 CGAA Cc1occc1CNCc1ccc2c(n1)CCCC2 414447743 QCRYNAIBLFHXGV-UHFFFAOYSA-N 256.349 3.152 0 50 CGAA CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)O 27769522 VORVUSZXFBYJSU-UHFFFAOYSA-N 263.337 3.347 0 50 CGAA CC1CCN([C@@H](C)c2nc(Cc3ccccc3)n[nH]2)CC1 65372351 DRFVSMHPALMADC-AWEZNQCLSA-N 284.407 3.188 0 50 CGAA Cc1cccc(C)c1-c1csc(CN2CCNCC2)c1 67770560 JVJWTKMHUTYQEJ-UHFFFAOYSA-N 286.444 3.437 0 50 CGAA CC(=O)Nc1ccn(Cc2cccc3ccccc23)n1 138681691 IMOOBTLBCQMNDW-UHFFFAOYSA-N 265.316 3.043 0 50 CGAA Cn1cncc1-c1noc(C2(c3ccc(F)cc3)CCC2)n1 350885733 WXNRHLQZLCSOQR-UHFFFAOYSA-N 298.321 3.079 0 50 CGAA COC(=O)[C@H](NC(=O)Nc1ccccc1Cl)C(C)(C)C 1392551 VIAXLYRIHZSFAE-NSHDSACASA-N 298.770 3.049 0 50 CGAA FC(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12 2799984 KLHUVTNEMQRLLM-UHFFFAOYSA-N 280.665 3.382 0 50 CGAA Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1 3064253 VSQRATQPXJILRW-UHFFFAOYSA-N 285.730 3.378 0 50 CGAA CC(=O)Nc1cccc(C(=O)N2CCCc3ccccc32)c1 32975327 PYWUIDJHGRJAHD-UHFFFAOYSA-N 294.354 3.238 0 50 CGAA CCc1ccccc1OC1CN(Cc2cccc(O)c2)C1 72154560 DOBKPGPVXSZPGY-UHFFFAOYSA-N 283.371 3.218 0 50 CGAA Nc1nc2ccc(-c3cccc4c3CCNC4)cc2s1 71759605 LYAGCBXNIYRAMI-UHFFFAOYSA-N 281.384 3.191 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1cc(F)ccc1-n1cccn1 336453877 SMERMGWYWZQKRD-GFCCVEGCSA-N 287.338 3.026 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1cc2c([nH]1)CCCC2 448630909 SUWFBLRTJHWWRV-GFCCVEGCSA-N 280.371 3.485 0 50 CGAA COc1c(C)ccc(NCc2noc(C3CC3)n2)c1C 175654276 LCZLHEIYRVWACD-UHFFFAOYSA-N 273.336 3.185 0 50 CGAA O=C(Nc1ccncc1)N1CCC[C@@H](Nc2ccccc2)C1 131774987 HRVVZXYXICGXRZ-MRXNPFEDSA-N 296.374 3.190 0 50 CGAA C/C=C(\C)CN1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2 426544913 PCKWDLVGQMKGRX-NYXJMVDZSA-N 298.430 3.091 0 50 CGAA CCCc1nc(C(=O)N(C)[C@@H](C)c2cncs2)cs1 91364803 CRTUAZHCLYWABU-VIFPVBQESA-N 295.433 3.385 0 50 CGAA CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCCCC1 95696077 OBFSISDUXZWNGB-AWEZNQCLSA-N 281.783 3.430 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2c2nnc([C@@H]3CCOC3)o2)s1 299745686 RUXCUSKFRZAOOL-MXWKQRLJSA-N 276.361 3.215 0 50 CGAA CCSc1ccccc1NC(=O)c1cccn1C 952860719 SVHTULUZAKUGIR-UHFFFAOYSA-N 260.362 3.389 0 50 CGAA CC[C@@H](c1nc(-c2ccc(F)c(F)c2)no1)N(C)C 276497178 WVVPBQRLWAIPSI-NSHDSACASA-N 267.279 3.028 0 50 CGAA c1cc(N2CCCC2)cc(-c2nc(-c3ccsc3)no2)n1 193150816 JZTOZCAUABMBKM-UHFFFAOYSA-N 298.371 3.460 0 50 CGAA Cn1nc(C2CC2)nc1CN[C@H](c1ccccc1)C1CCC1 579468048 WVERYMZEUUMPMQ-QGZVFWFLSA-N 296.418 3.324 0 50 CGAA CCCCN(CCCC)C(=O)/C=C(\C)c1cnccn1 585086721 HPHXYYTZHYMIIZ-WYMLVPIESA-N 275.396 3.309 0 50 CGAA Cc1nc(C)c(Cn2ccnc2-c2cccnc2)s1 1875240000 CULSUVTURBJLCJ-UHFFFAOYSA-N 270.361 3.067 0 50 CGAA CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1 476902 YMDNNURLKSSGHB-VMPITWQZSA-N 273.361 3.313 0 50 CGAA aggregator CCSCc1nnc2sc(-c3cccc(F)c3)nn12 1772491416 OANYCEGDUGRLLJ-UHFFFAOYSA-N 294.380 3.245 0 50 CGAA CCc1n[nH]c(SCc2cccc(Cl)c2)n1 5686702 SXRHGMNJHQUPMA-UHFFFAOYSA-N 253.758 3.313 0 50 CGAA CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 5052214 ZAKPZGUPZCQKEP-UHFFFAOYSA-N 281.399 3.264 0 50 CGAA O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1 5933892 RRTVVRIFVKKTJK-UHFFFAOYSA-N 286.718 3.347 0 50 CGAA world Cc1cc(O[C@@H](C)C(=O)N2CCCC2)cc(C)c1Cl 14399988 WTUNFRBBYMUIIO-LBPRGKRZSA-N 281.783 3.347 0 50 CGAA O=c1cc(/C=C/c2ccccc2O)[nH]c2ccccc12 15017100 RSFHWIVWXRWHEP-MDZDMXLPSA-N 263.296 3.404 0 50 CGAA Cc1ccc2c(c1)C(=S)N[C@@H](c1ccccc1)N2 15781108 SKGPDKJDVWRLSK-AWEZNQCLSA-N 254.358 3.384 0 50 CGAA Cc1ncncc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 152734210 ZXGAAJOZTSCNMQ-MRXNPFEDSA-N 295.386 3.051 0 50 CGAA N[C@@H](CC(=O)N1CCC[C@H]1c1ccccc1)c1ccccc1 237871373 YUCYTYGEVVVTGC-ROUUACIJSA-N 294.398 3.440 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)c(C)n1 335215449 CGYTWFZBKGTHIZ-OAHLLOKOSA-N 298.390 3.016 0 50 CGAA NC(=O)/C=C/c1ccc(-c2ccccc2OC(F)(F)F)o1 675031522 RNZTWSKWDCGZDL-SOFGYWHQSA-N 297.232 3.344 0 50 CGAA COc1nnc(NC(=O)c2ccc(CC(C)C)s2)s1 827954985 STYDJIWSXAGDQU-UHFFFAOYSA-N 297.405 3.059 0 50 CGAA c1cnc2ccnc(N3CCC[C@@H]3[C@@H]3CCCOC3)c2c1 1875286755 DOJZQRFHEDVFSN-CZUORRHYSA-N 283.375 3.025 0 50 CGAA COc1ccc(OC[C@@H]2C[N@@]2C2CCC2)c2nc(C)ccc12 1875380537 RRQWQGZPZNOMFN-XOBRGWDASA-N 298.386 3.167 0 50 CGAA Cc1cc(Cn2ccnc2-c2ccccn2)cnc1Cl 1875318261 LYVIJBXKSBOAQT-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA COc1c(F)cc(-c2cccc3c2CCNC3)cc1F 71708115 BAGBHTIMXOPSOG-UHFFFAOYSA-N 275.298 3.286 0 50 CGAA C[C@H](Cc1cccs1)NC[C@@H](c1ccco1)N(C)C 675726263 NDMKPLNEEWJGHU-OCCSQVGLSA-N 278.421 3.165 0 50 CGAA CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12 51940 HFWWAGBASRAYLW-UHFFFAOYSA-N 256.349 3.174 0 50 CGAA O=C(C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1 318317 UIZJXWBUXUQBCO-UHFFFAOYSA-N 290.382 3.055 0 50 CGAA Cc1ccc(OCC(=O)NCc2ccc(F)cc2)c(C)c1 444771 JEEHHLDDQMMACQ-UHFFFAOYSA-N 287.334 3.138 0 50 CGAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NC1CC1 454256 CGMLWEIWPBVFFT-QMMMGPOBSA-N 255.770 3.099 0 50 CGAA CCOC(=O)Cn1c2ccccc2c2nc(C)sc21 2354994 ZUGCNEHUZVOXMQ-UHFFFAOYSA-N 274.345 3.123 0 50 CGAA Cc1cccc(C(C)(C)C)c1OCCCCNCCO 3000645 QGPCOUXYBHKODE-UHFFFAOYSA-N 279.424 3.033 0 50 CGAA O=C(NCc1cccs1)c1c(F)cccc1Cl 3557881 JWMWXHZATNXRLA-UHFFFAOYSA-N 269.728 3.471 0 50 CGAA O=C1C(=O)N(Cc2cccs2)c2ccc(Cl)cc21 4843092 ZUQSQZRNGBYNHR-UHFFFAOYSA-N 277.732 3.131 0 50 CGAA C[C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1 4989188 AJOBIHBUWYBCQT-INIZCTEOSA-N 272.436 3.383 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2cccs2)c1 6731120 URQLMEUNXQJYDA-JTQLQIEISA-N 261.346 3.248 0 50 CGAA Cc1ccccc1OCCNC(=O)c1ccccc1C 55954490 ZOUSXGJDYRCDQB-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA CC(C)Oc1ccc(CN2CCC3(CCNCC3)C2)cc1 67855055 UJGDEHCFVTXELU-UHFFFAOYSA-N 288.435 3.049 0 50 CGAA O=C(NCCOC1CCCCCC1)c1ccc(Cl)cn1 135858500 YXHLRKOAKMXWNP-UHFFFAOYSA-N 296.798 3.204 0 50 CGAA CC(C)=CC(=O)NCc1cccnc1Oc1ccc(C)nc1 67804508 NZJKFUBVPYABLH-UHFFFAOYSA-N 297.358 3.160 0 50 CGAA COc1ccc([C@H](NCCC[C@@H](C)O)C(C)C)cc1 279202677 XMJGCFHMGDDDCE-CZUORRHYSA-N 265.397 3.143 0 50 CGAA CC(C)c1nccn1[C@@H](C)c1nc(Cc2ccccc2)n[nH]1 65373306 YMSOXXSMPUAIFE-ZDUSSCGKSA-N 295.390 3.325 0 50 CGAA Cc1occc1C(=O)NCc1ccc2ncccc2c1 20512768 KAVTWRKYRVSLGD-UHFFFAOYSA-N 266.300 3.066 0 50 CGAA CC(C)c1nccc(-c2nc(CCc3ccccc3)n[nH]2)n1 67869123 PMKYDJZTAINPFV-UHFFFAOYSA-N 293.374 3.170 0 50 CGAA CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1 855 UEQUQVLFIPOEMF-GOSISDBHSA-N 264.372 3.084 0 50 CGAA biogenic,world CCNC(=O)n1nccc1[C@@H](C)Oc1ccc(Cl)cc1 3016409 HVKFGTJRFFQZQK-SNVBAGLBSA-N 293.754 3.254 0 50 CGAA COC(=O)c1cc(CNC2(C)CCC(C)CC2)n(C)c1C 253429876 VJQXLVRZFDYOMH-UHFFFAOYSA-N 292.423 3.179 0 50 CGAA Cc1ccc2ncccc2c1CN1CCC[C@@H](N(C)C)CC1 72151493 OPSWTJQFLGBYQV-MRXNPFEDSA-N 297.446 3.459 0 50 CGAA C[C@H](Nc1cnc2ccccc2n1)c1cncc(F)c1 359088937 BJHDDIFADFXEIX-JTQLQIEISA-N 268.295 3.337 0 50 CGAA CCc1ncc(CN[C@@H]2CCCc3cc(OC)ccc32)o1 449608547 IHTQFKPPOKFWDF-MRXNPFEDSA-N 286.375 3.413 0 50 CGAA CNc1nc(Nc2ccc(O)cc2)nc2ccccc12 41146532 WILODVAHPZGWJF-UHFFFAOYSA-N 266.304 3.121 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(Cl)nnc1Cl 44682225 JHEQJSIBSDCKQW-UHFFFAOYSA-N 264.112 3.130 0 50 CGAA OCc1cccc(CNCc2ccccc2C(F)(F)F)c1 222118373 QIWAVRARIFGEOL-UHFFFAOYSA-N 295.304 3.488 0 50 CGAA CC(C)c1nccc(C(=O)N[C@@H](C)C2=CCCCC2)n1 426491353 CYNFTLHAQXYCEO-LBPRGKRZSA-N 273.380 3.219 0 50 CGAA c1coc(-c2ccccc2CN2C[C@@H]3CC[C@H]2CNC3)c1 426746095 MGOLSJFUQXJGJH-ZBFHGGJFSA-N 282.387 3.130 0 50 CGAA CC1(C)CN(CCc2ncc[nH]2)C[C@H]1c1ccccc1 426434395 ATXDYDSIAPOTCK-HNNXBMFYSA-N 269.392 3.078 0 50 CGAA Cc1cnn(C)c1CN[C@@H](C)c1cccc(C2CC2)c1 295998538 KUONAIKVYNEBAX-ZDUSSCGKSA-N 269.392 3.457 0 50 CGAA O=C(NCCCCc1ccccc1)N1CCC(F)(F)CC1 534574493 MAAMWQHKKHNUGJ-UHFFFAOYSA-N 296.361 3.450 0 50 CGAA CSc1ccc(-c2ccc3c(c2)C[C@H](CN)O3)cc1 299784967 PWAGQRHYRNAFHT-CQSZACIVSA-N 271.385 3.338 0 50 CGAA C[C@H](CC(C)(C)c1ccccc1)Nc1cc(N)ncn1 584900541 UJGRCUDIQVWKEK-GFCCVEGCSA-N 270.380 3.227 0 50 CGAA CCN(C(=O)c1c(C)noc1C)[C@@H]1CCc2ccccc21 685944917 QSFRIUUFMKOBHP-OAHLLOKOSA-N 284.359 3.441 0 50 CGAA Cc1cc(CN(C)CC[C@@H](C)N2CCCC2)oc1C 952869226 MRLHTNXRFFEZBI-CQSZACIVSA-N 264.413 3.203 0 50 CGAA CCCc1cc(CNc2nc(-c3ccccc3)no2)on1 952970944 QXCBUKPDLVSEBN-UHFFFAOYSA-N 284.319 3.289 0 50 CGAA Nc1ccc(-c2cccc(C(=O)N3CCCC3)c2)cc1 74937785 JZIRHSUJCGBBPK-UHFFFAOYSA-N 266.344 3.172 0 50 CGAA in-vitro Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1 275583790 HQEKHDCHPBMANI-UHFFFAOYSA-N 275.270 3.439 0 50 CGAA C[C@@H]1C[C@@H](CC(=O)NC[C@@H]2CCCN2C)CC(C)(C)C1 170620679 VXPJDAQYDUQLPP-ILXRZTDVSA-N 280.456 3.049 0 50 CGAA CCN(CC)C(=O)N1CCC(Cc2ccccc2)CC1 16474951 GEUNHOCXRIZPEL-UHFFFAOYSA-N 274.408 3.403 0 50 CGAA Cc1nc(CN[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)c(C)s1 245339371 SGZQGEBNKIBDOQ-NWANDNLSSA-N 292.448 3.197 0 50 CGAA CCc1nc(C)c(C(=O)Nc2ccnn2C(CC)CC)o1 1506427996 WNDZKHYIGUCSGQ-UHFFFAOYSA-N 290.367 3.355 0 50 CGAA Cc1ccc(C(C)C)c(OC[C@@H](O)CNC(C)(C)C)c1 263448 DYLSDKFAKSASJJ-AWEZNQCLSA-N 279.424 3.246 0 50 CGAA Cc1ccc(-c2noc(CNC3CCCCC3)n2)cc1 4487194 BORLWAZVLZUSAL-UHFFFAOYSA-N 271.364 3.467 0 50 CGAA Cc1noc(C)c1-c1nccn1-c1ccc2c(c1)C[C@@H](C)O2 1772812315 KVIONPAEQDQFNP-SNVBAGLBSA-N 295.342 3.468 0 50 CGAA CCN(CC)c1ncccc1CNCc1ccc(C)o1 12442508 VFRWXJJWGTZLCT-UHFFFAOYSA-N 273.380 3.119 0 50 CGAA CCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cs1 13327502 MPVWTFWQOLKLBP-UHFFFAOYSA-N 289.356 3.334 0 50 CGAA COc1ccc(OC)c(CNCCc2cccc(F)c2)c1 19720487 LZGBJGQXHAFUSA-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA Cn1ccc2cc(-c3nccn3CCc3ncc[nH]3)ccc21 1857741309 NEUNDEPIPYKTLK-UHFFFAOYSA-N 291.358 3.008 0 50 CGAA COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N 80688 MELGGDOYSMRBGA-UHFFFAOYSA-N 267.737 3.437 0 50 CGAA in-vitro CCOc1cccc2[nH]cc(CCNC(=O)c3ccoc3)c12 225596388 KHSUHJJYQQZSMN-UHFFFAOYSA-N 298.342 3.132 0 50 CGAA CCC[C@@H](C)c1cc(=NC(=O)C2(OCC)CCCC2)[nH][nH]1 498877395 SZTJYRWGLWTSJJ-GFCCVEGCSA-N 293.411 3.023 0 50 CGAA C[C@@H]1C[C@H](C(=O)NCc2nccnc2Cl)CC(C)(C)C1 819739135 XQXUFGWUJVRNSP-MNOVXSKESA-N 295.814 3.209 0 50 CGAA Cc1nccnc1[C@@H](C)NC(=O)OCC1CCCCC1 872637692 PRGPHUWLSGMYIJ-GFCCVEGCSA-N 277.368 3.153 0 50 CGAA CC(C)c1ccc(-c2cnc(N(C)C)c(CO)c2)cc1 1875353738 FFJVGLNHVGYEQG-UHFFFAOYSA-N 270.376 3.430 0 50 CGAA O=C(O)c1cccnc1CN1CCC[C@H]1c1cccs1 652376934 NFIWTGOASRKNFK-ZDUSSCGKSA-N 288.372 3.178 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 2849440 SITBQKFGHXFAHE-UHFFFAOYSA-N 279.336 3.189 0 50 CGAA O=C(/C=C/c1cncs1)Oc1ccc2c(c1)CCCO2 2325737791 ZUCLDDISEZUNBV-GQCTYLIASA-N 287.340 3.087 0 50 CGAA O=C(NCc1cccnc1)c1cccc2ccccc12 50104 HVAQPJLWCUCWDV-UHFFFAOYSA-N 262.312 3.165 0 50 CGAA O=C(CSc1nc2ccccc2[nH]1)OCc1ccccc1 96696 YCCIRTDDVLKTLL-UHFFFAOYSA-N 298.367 3.398 0 50 CGAA Cc1c(C(=O)Nc2ccccn2)oc2ccccc12 1053900 PIGSACWYWBAHNK-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA CC[C@H](C)NCCOc1cccc(Br)c1 2822081 LPOKOQPUMRQAIR-JTQLQIEISA-N 272.186 3.216 0 50 CGAA Cc1ccc2sc(NC(=O)c3cccnc3)nc2c1 2995922 AOUGTZPJKUVPDG-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)c2cccc(OC)c2)cc1 6725862 ZRKKHNZDIPVJBZ-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2ccc(OC)c(Cl)c2)n1 8628391 REMURMHSYHBNEX-UHFFFAOYSA-N 293.754 3.128 0 50 CGAA COc1ccc(CCCNC(=O)c2ccccc2F)cc1 10542250 FQAYHLOPCIBTSC-UHFFFAOYSA-N 287.334 3.197 0 50 CGAA CC/C=C(\C)C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1 221866053 OEPOSEUVHAJUIZ-IZZDOVSWSA-N 275.348 3.344 0 50 CGAA Cc1nnc(N(Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)o1 225429378 IIFHTEOYUIMIKY-ZANVPECISA-N 273.336 3.263 0 50 CGAA CCCC[Sn]1(CCCC)OCCO1 170163530 STWBEJNHFFEKHC-UHFFFAOYSA-N 292.995 3.076 0 50 CGAA Cc1nnc([C@H](C)N2CC[C@@H](Cc3ccc(F)cc3)C2)o1 247067512 YCTVHUMTHJBFIE-FZMZJTMJSA-N 289.354 3.143 0 50 CGAA CCN(CC[C@H](C)c1ccccc1)Cc1nccn1C 20785589 BBTSLIJNHGGTST-HNNXBMFYSA-N 271.408 3.436 0 50 CGAA Cc1ccc(-c2noc(CCCN3CCCCC3)n2)cc1 20234049 HCWNMMWWXBTTHH-UHFFFAOYSA-N 285.391 3.464 0 50 CGAA Ic1ccc(N2CCCCC2)cc1 39420216 PIVBPXLBAWYSSK-UHFFFAOYSA-N 287.144 3.282 0 50 CGAA Fc1cccc([C@@H]2CC[C@H](NCc3csnn3)C2)c1 253428046 GHONREJNYUWRHY-YPMHNXCESA-N 277.368 3.103 0 50 CGAA CC(C)(C)OC(=O)n1c(Cl)nc2ccccc21 79065290 NSCSJISDXDCCGL-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA CN(C(=O)Nc1ccccc1)[C@H]1CCN(c2ccccc2)C1 71772214 LBAQFBUXGLQSKC-KRWDZBQOSA-N 295.386 3.429 0 50 CGAA CC1CN(C(=O)c2csc(-c3ccc(F)c(F)c3)n2)C1 334233933 YQFXVDLBJPZKHU-UHFFFAOYSA-N 294.326 3.180 0 50 CGAA Cc1nnc(NC(=O)[C@@H](C)CC2CCCC2)n1C1CC1 241161366 KAGNGVLDHGZPKE-JTQLQIEISA-N 276.384 3.076 0 50 CGAA Cc1n[nH]c(C)c1[C@H]1CCCN1Cc1ccc(C(=O)O)cc1 263582004 XYVNJXRHBAIYGN-OAHLLOKOSA-N 299.374 3.062 0 50 CGAA CCC[C@@H](CC(=O)O)NC(=O)c1c(C)cccc1Cl 222843764 FPIYSEWPYAYKMZ-JTQLQIEISA-N 283.755 3.022 0 50 CGAA Cc1ccc(C)c(OCc2nc(-c3cccnn3)no2)c1C 95499095 VFJYQUQITWPMGR-UHFFFAOYSA-N 296.330 3.031 0 50 CGAA CC(C)=CC[C@]1(C(=O)O)CCCN(Cc2ccccn2)C1 91616312 GUPXUVUKKJJQID-QGZVFWFLSA-N 288.391 3.105 0 50 CGAA Cc1cnc(C(=O)NC[C@@H]2CCC[C@H]2c2ccccc2)o1 296503039 YASKQXGLVGXOCT-GJZGRUSLSA-N 284.359 3.297 0 50 CGAA CCCC(=O)Nc1ccc(Br)c(C)c1 308775 XFMMZKUDKVAEPA-UHFFFAOYSA-N 256.143 3.496 0 50 CGAA Cc1cc(C(=O)Nc2nc3c(s2)CCCCCC3)no1 299136781 GAJKBZRDTDRYRI-UHFFFAOYSA-N 291.376 3.351 0 50 CGAA CCc1cc(Cl)ccc1NC(=O)N1CC[C@H](N(C)C)C1 299755101 BOUWFDVGOZCJDK-ZDUSSCGKSA-N 295.814 3.070 0 50 CGAA O=Cc1ccc(F)c(-c2ccc(C(=O)O)s2)c1 725260999 DPOXUBCAJPYBLI-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA Cc1[nH]nc2c1CCCN2CCO[C@H]1CCCC[C@@H]1C 1473867220 JNDYETNBGTTWHK-WFASDCNBSA-N 277.412 3.066 0 50 CGAA Cc1ncccc1CNCc1cccc2c1OC(F)(F)O2 657798630 PXRYUTUMDCHHKS-UHFFFAOYSA-N 292.285 3.001 0 50 CGAA Cc1oc(C(=O)O)cc1CSCc1ccoc1C(=O)O 5060500 HRVDFCIZZAXAEH-UHFFFAOYSA-N 296.300 3.011 0 50 CGAA Cc1ccc(C(=O)Nc2nccs2)c(Cl)c1 12653624 ICGYNTWHZAMPFH-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA O=C(Nc1c(F)cccc1F)c1cccc(F)c1 12729415 KFMWYOXWMNFWGL-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA Cc1scc(C(=O)NCCN(C)C)c1-c1ccccc1 16602950 TZYGCPYBUGXMEA-UHFFFAOYSA-N 288.416 3.015 0 50 CGAA O[C@@H](Cc1ccccc1)C1CCN(C[C@H]2CC23CCC3)CC1 19229115 ZZAPDSQVUPAWDJ-MOPGFXCFSA-N 299.458 3.492 0 50 CGAA FC1(F)CCN(c2cnccc2Br)CC1 169725550 BXSDXUVXKNBWGI-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CC(C)[C@H]1CN(c2ncccn2)C[C@@H](c2ccccc2)O1 1857712603 RPRUYSMVASCCLA-CVEARBPZSA-N 283.375 3.079 0 50 CGAA CC(C)c1noc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 30715007 QIHZUQZZJHBESB-UHFFFAOYSA-N 295.383 3.308 0 50 CGAA in-vitro CCOC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 239757 IYEMTLQFPAALIQ-ZDUSSCGKSA-N 281.783 3.115 0 50 CGAA CN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc3ccccc3c12 234313969 DGYVHBWOTWQBOM-BLLLJJGKSA-N 268.316 3.035 0 50 CGAA CCc1nc(CNC(=O)c2ccc(C(F)F)c(F)c2)co1 821818913 QBDFOJJAQYPXST-UHFFFAOYSA-N 298.264 3.244 0 50 CGAA CCc1cc2c(NCc3nocc3C)nc(C)nc2s1 1120871613 UTDOGOZAMPLBDH-UHFFFAOYSA-N 288.376 3.471 0 50 CGAA C[C@H](NCCCC1(O)CCC1)C(F)(F)c1ccccc1 863984292 QYYJOJOSYWPHAP-ZDUSSCGKSA-N 283.362 3.452 0 50 CGAA O=C(CN1CCCC1)Nc1cc(Cl)ccc1Cl 9499649 ATHWVNIQMKIVTB-UHFFFAOYSA-N 273.163 3.028 0 50 CGAA COC(=O)C(C)(C)[C@@H](N[C@@H]1CCSC1)c1ccccc1 952884371 ZJAZPCMCWWSXRU-KGLIPLIRSA-N 293.432 3.022 0 50 CGAA CC(C)c1ccc(NC(=O)N2CC3(CC3)C[C@H]2CO)cc1 1875306774 PAOWMGQZKSHXDS-HNNXBMFYSA-N 288.391 3.189 0 50 CGAA C[C@@H](NC(=O)C1(C)CC(F)C1)[C@@H]1OCCc2sccc21 1875336178 UQZYYAVFMNRINE-QKMGCCESSA-N 297.395 3.005 0 50 CGAA CN(Cc1csc(-c2cccs2)n1)C[C@@H]1CCOC1 72478640 CBWPHBJRVYHWFX-NSHDSACASA-N 294.445 3.340 0 50 CGAA O=C(Nc1cccc2[nH]c(C(F)(F)F)nc12)c1ccco1 1430454 NKVSXAUHWKFODE-UHFFFAOYSA-N 295.220 3.427 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 51443 GAYGDDGJUCZGBU-NEPJUHHUSA-N 295.766 3.478 0 50 CGAA COc1ccc(-c2n[nH]c3c2C(=O)CC(C)(C)C3)cc1 90941 MDJWVWVIIJJUKE-UHFFFAOYSA-N 270.332 3.240 0 50 CGAA CCO[P@@](=O)(c1ccccc1)[C@H](O)c1ccccc1 196690 ZSXYYFGHGVAOPG-KXBFYZLASA-N 276.272 3.318 0 50 CGAA Clc1ccc(-c2nc(-c3ccccn3)no2)cc1 199375 FBQINNYVGPCZPI-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12 309706 KIBNFCSPPOYXPP-UHFFFAOYSA-N 258.302 3.094 0 50 CGAA CC(C)CN1C[C@H](C)[C@@](O)(c2ccccc2)C[C@@H]1C 1227834 XQQQNSXVHJHKJP-YQQAZPJKSA-N 261.409 3.261 0 50 CGAA COc1cc2c(cc1-c1cnc(C(C)(C)C)[nH]1)OCO2 2356145354 MNUOUGBHTBZJPZ-UHFFFAOYSA-N 274.320 3.112 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 2592597 ATKFOBBTPVMERG-UHFFFAOYSA-N 287.359 3.272 0 50 CGAA O=C(NCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1 4384958 LQCARIAHDJHVIV-UHFFFAOYSA-N 297.333 3.065 0 50 CGAA CCCC(CCC)C(=O)Nc1ncc2c(n1)CCCC2=O 4434540 ZUQVFGNHDSCCMI-UHFFFAOYSA-N 289.379 3.151 0 50 CGAA CC(=O)N[C@@H](C)c1nc(-c2ccc(C(C)(C)C)cc2)no1 4998175 LMEWTBNEUJNUQC-JTQLQIEISA-N 287.363 3.231 0 50 CGAA COc1ccc(O[C@H](C)C(=O)N2CCc3ccccc32)cc1 6703430 ALQACZLTHOFQNT-CYBMUJFWSA-N 297.354 3.052 0 50 CGAA CCC(CC)n1ncc2[nH]c(-c3nn(C)cc3Cl)nc21 20821269 RSSNQVSFYBVBAI-UHFFFAOYSA-N 292.774 3.174 0 50 CGAA CCC[C@H](N[C@H]1CCN2CCC[C@H]2C1)c1ccccn1 252487314 VKUNOHLYEAHMJT-ZOBUZTSGSA-N 273.424 3.139 0 50 CGAA c1ccc(-c2cc3c(N[C@@H]4CCOC4)ncnc3o2)cc1 252537682 MAKHGTOLMLIWPR-GFCCVEGCSA-N 281.315 3.091 0 50 CGAA CCN(C(=O)c1csc([C@H]2CCCO2)n1)C1CCCC1 120121126 CAKPEFTXFLXFSA-CYBMUJFWSA-N 294.420 3.399 0 50 CGAA CC(=O)c1ccc(OCc2ccc(C)cc2)cc1O 3884076 GVILIEKXUQXZHV-UHFFFAOYSA-N 256.301 3.482 0 50 CGAA Cc1ccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)cc1C 6331078 ZHPMIADCVLKZFJ-CHWSQXEVSA-N 278.421 3.109 0 50 CGAA Cc1ccc(NC(=S)N[C@@H](C)c2cn(C)nc2C)cc1 6966262 SPSPZVLUMGKZTP-NSHDSACASA-N 288.420 3.085 0 50 CGAA Cc1ccc(C2(C(=O)N3CCC4(CCCO4)CC3)CC2)cc1 71757249 FZDJCDMQLLUDPD-UHFFFAOYSA-N 299.414 3.198 0 50 CGAA O=C(CCC(=O)N1C[C@@H]2CCC[C@H](C2)C1)c1ccccc1 215985078 YRITYTVBYROOEQ-HUUCEWRRSA-N 285.387 3.298 0 50 CGAA CC(C)CCNc1nc(C(=O)Nc2nccs2)cs1 44900831 GPRXIGZVIYLKIU-UHFFFAOYSA-N 296.421 3.310 0 50 CGAA COc1ccc(-n2cccn2)c(-c2nc3ccccc3[nH]2)c1 97772747 BBKWGDPYNWQLII-UHFFFAOYSA-N 290.326 3.424 0 50 CGAA c1nc(N2CCCC[C@@H]2c2cc[nH]n2)c2sccc2n1 288906477 IZUCKGKNMSWHFA-GFCCVEGCSA-N 285.376 3.146 0 50 CGAA COc1ccc(-c2ccc(C(=O)C3CC3)c(F)c2)cn1 426548787 MVSLDBRKHNUCSS-UHFFFAOYSA-N 271.291 3.489 0 50 CGAA Cc1nn(C)c2nc(NCCCOC3CCCC3)sc12 96165955 XEVXITZKHVBYQY-UHFFFAOYSA-N 294.424 3.099 0 50 CGAA CC[C@H](c1cccc(OC)c1)N(C)Cc1n[nH]cc1C 290992822 ABTRSHCLWCOARR-MRXNPFEDSA-N 273.380 3.310 0 50 CGAA CS[C@@H](C(=O)Nc1ccncc1F)c1ccccc1 179285753 MZDDIKQYRAIYHN-CYBMUJFWSA-N 276.336 3.264 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)C(=O)Nc1cccc(Cl)c1O 183783807 BSRGYYKALZYGIF-ZETCQYMHSA-N 293.754 3.128 0 50 CGAA O=C(N=c1cc[nH]cc1Cl)c1c(F)cccc1Cl 1940198227 WMBCDQCYVBBDPV-UHFFFAOYSA-N 285.105 3.202 0 50 CGAA Cn1nc(Br)cc1-c1ccnc(C(F)F)c1 725273686 USYHHCHAEIYLFY-UHFFFAOYSA-N 288.095 3.182 0 50 CGAA CC[C@@H](N)c1ccc(OCC(F)(F)F)c(F)c1 575436296 DNBDUCJAIMBXRH-SECBINFHSA-N 251.223 3.177 0 50 CGAA CC[C@H](NC(=O)CN1CCCCCC1)c1ccc(F)cc1 822655559 ZLYOVKVYCIEFNQ-INIZCTEOSA-N 292.398 3.269 0 50 CGAA CC[C@@H](NC(=O)C1CC=CC1)c1nc2ccc(C)cc2[nH]1 584898286 BZIXBGCYHZMZJN-CYBMUJFWSA-N 283.375 3.405 0 50 CGAA C=CC(=O)N(C)CCOc1ccccc1C(C)(C)C 1335330455 JBOYYRHNOQVFPY-UHFFFAOYSA-N 261.365 3.007 0 50 CGAA N[C@H](Cc1cn(CC2CCC=CCC2)nn1)c1ccccc1 899742760 GXSMNVADOAYSBM-GOSISDBHSA-N 296.418 3.267 0 50 CGAA OC(C[C@H]1C[C@H]2C=C[C@H]1C2)(C(F)(F)F)C(F)(F)F 100036516 NIQLOLNJWXWZHX-BIIVOSGPSA-N 274.204 3.444 0 50 CGAA in-vitro CC(=O)c1cc(F)ccc1N1C[C@H](C)O[C@H](C2CC2)C1 408524171 YQQKIIMHXGKDJR-QFYYESIMSA-N 277.339 3.032 0 50 CGAA CC[C@](C)(C(=O)OC)N(Cc1nc(C)cs1)CC1CC1 408524871 CMJHFZNONCSCDM-OAHLLOKOSA-N 296.436 3.005 0 50 CGAA O[C@@H]1Cc2ccccc2[C@@H]1N[C@H]1CCc2ccc(F)cc21 269129540 ZINRCRSLWJJRPH-KSZLIROESA-N 283.346 3.061 0 50 CGAA Cc1ccccc1[C@H](C)c1noc(-c2nocc2C)n1 632089359 ZRHUAEAOSLVLBA-NSHDSACASA-N 269.304 3.493 0 50 CGAA O=C(O)c1cccc(-c2ccc(OC(F)F)cn2)c1 573971912 YKDUXRUJLJBVPE-UHFFFAOYSA-N 265.215 3.048 0 50 CGAA C1=C(c2nc(Cn3cnc4ccccc43)no2)CCC1 683593715 ZCFLPESZHSJBDQ-UHFFFAOYSA-N 266.304 3.035 0 50 CGAA O=C(O)[C@@H]1CC[C@H](C(F)(F)F)C[C@H]1C(F)(F)F 1772716006 IASYFCHPKQWENF-KVQBGUIXSA-N 264.165 3.228 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C2(C)CC2)cc1 1621706030 BELXESKLGVZQPC-LBPRGKRZSA-N 286.375 3.072 0 50 CGAA CCN(CC)C[C@H](O)COc1ccc(C(C)(C)C)cc1 246452 XEBOHDDYDKJLHV-HNNXBMFYSA-N 279.424 3.066 0 50 CGAA C[C@H]1CN=C(Nc2ccc(Br)cc2)S1 5587188 SWEMHEJCVHGXBL-ZETCQYMHSA-N 271.183 3.352 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2CNC(=O)[C@H]1CC1(C)C 372385144 GURZRTSKEYCKGP-WDEREUQCSA-N 278.421 3.034 0 50 CGAA CC(C)N(c1c(N(C(C)C)C(C)C)c1=N)C(C)C 498050838 WPONFPKTLIYYFJ-UHFFFAOYSA-N 251.418 3.288 0 50 CGAA C[C@]12C[C@H]1CN(Cc1cc3ccc(Cl)cc3nc1O)C2 1772815500 MVEDARIGHFKJKM-BLLLJJGKSA-N 288.778 3.436 0 50 CGAA O=C(COc1ccccc1F)NCc1ccc(Cl)cc1 5860581 NJAFGZMVQUOYSP-UHFFFAOYSA-N 293.725 3.174 0 50 CGAA COC(=O)c1cccc(NC(=O)Oc2ccccc2)c1 12505679 ZHUIJFCCDRKMMM-UHFFFAOYSA-N 271.272 3.084 0 50 CGAA Cc1ccc(C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1 13667765 QVJDCHHVMNDZOX-HZPDHXFCSA-N 288.435 3.093 0 50 CGAA Cc1ccccc1C(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 13668459 HBRPFFMUPLRFDX-GASCZTMLSA-N 288.435 3.093 0 50 CGAA CC(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 1980228 FXWPZTPOKUKNGL-UHFFFAOYSA-N 298.367 3.022 0 50 CGAA O=C(O)[C@@H]1CN(Cc2ccccc2F)C[C@@H]1c1ccccc1 568075426 FZBSRYDASIXMTH-HZPDHXFCSA-N 299.345 3.126 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)NCc1ccccc1 4019516 MGWBLPPEYBBBRU-UHFFFAOYSA-N 289.762 3.344 0 50 CGAA CCC[C@H](N[C@@H]1COC2(CCC2)C1)[C@@H](O)c1ccccc1 850467576 XFFUZRILMOBDEI-ULQDDVLXSA-N 289.419 3.190 0 50 CGAA COC(=O)c1cc2scc(-c3ccc(N)cc3)c2[nH]1 1875340299 VCVBNUFKKJNAIN-UHFFFAOYSA-N 272.329 3.265 0 50 CGAA O=C(Cc1ccccc1)NCc1ccc(-n2cccc2)cc1 1426626 DPMVOLXFUXSYFM-UHFFFAOYSA-N 290.366 3.336 0 50 CGAA c1ccc([C@@H]2CCc3nnc(C4CCOCC4)n3CC2)cc1 2100557453 SSUSBANFXGTKMQ-OAHLLOKOSA-N 297.402 3.292 0 50 CGAA COCCCN[C@@H](C)c1ccc(-c2ccncc2)cc1 151657389 JENPSJZXTFMSHY-AWEZNQCLSA-N 270.376 3.436 0 50 CGAA CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1 86021 CZVHCFKUXGRABC-UHFFFAOYSA-N 268.316 3.270 0 50 CGAA in-vitro CC[C@@]1(C)C[C@](CC(=O)O)(c2ccccc2OC)CCO1 201910 ABEPXOJALBDJMU-IRXDYDNUSA-N 292.375 3.387 0 50 CGAA C[C@H]1CCCC[C@H]1n1cnc2cc(C(=O)O)ccc21 257664 CQDSMHFDHHLAIS-GXFFZTMASA-N 258.321 3.486 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2C)cc1C 309343 BKGAMWOSSVQFFJ-AWEZNQCLSA-N 281.421 3.175 0 50 CGAA Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 380184 ZDBZBMHYJMIHJI-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA COc1cc(C=O)c(Br)cc1OC(C)C 453561 UNFFYUCCWAIAQP-UHFFFAOYSA-N 273.126 3.057 0 50 CGAA C[C@H]1CCCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)C1 473872 NXZZWTCJHRYAFM-RYUDHWBXSA-N 281.783 3.366 0 50 CGAA C[C@H]1CC[C@@H](N2CCN(c3ccccc3F)CC2)C1 757179 MVZYFQAJTIFKAW-UONOGXRCSA-N 262.372 3.136 0 50 CGAA Cc1noc(C)c1C(=O)N[C@@H]1CCCc2ccccc21 1055329 JQZYDIYIVPTOMI-CQSZACIVSA-N 270.332 3.099 0 50 CGAA Cc1ccc(OCCCC(=O)NCc2ccco2)c(C)c1 1913958 KCDKMMVGABGRSJ-UHFFFAOYSA-N 287.359 3.372 0 50 CGAA CC[C@H](C)NC(=O)COc1ccc2ccccc2c1 2051898 RFXZACAMBVEVOA-LBPRGKRZSA-N 257.333 3.133 0 50 CGAA CCOc1ccc(C(C)=O)cc1CN1CCCCC1 2891758 NDCJDMYHUYGAJK-UHFFFAOYSA-N 261.365 3.274 0 50 CGAA CCCC[C@H](CC)[C@@H]1OC[C@H](CN2CCCC2)O1 4124582 YGCPCVLTZNXDDJ-SOUVJXGZSA-N 255.402 3.040 0 50 CGAA c1ccc(-n2cccc2-c2ocnc2CC2CC2)nc1 2356159535 FYBSJSWRTNWRAQ-UHFFFAOYSA-N 265.316 3.480 0 50 CGAA Cc1ccccc1-c1cc2nc(C)c(Cl)c(O)n2n1 6557095 CUGAPXWHQQAXTC-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA COCCNCc1ccc(OCc2ccc(C)cc2)cc1 6743668 UDNKBOHBQYBOOX-UHFFFAOYSA-N 285.387 3.310 0 50 CGAA C[C@H](C(=O)Nc1nc2ccccc2s1)N1CCCCC1 10494962 LZALZIRRGWPMQG-LLVKDONJSA-N 289.404 3.109 0 50 CGAA Cc1nc(CNc2ccc(CCC(F)(F)F)cc2)no1 118957212 ZOZDIIGSMNHNPB-UHFFFAOYSA-N 285.269 3.485 0 50 CGAA CCN(CC)C(=O)[C@H](C)Oc1cccc2ccccc12 2018847 WXZVAROIGSFCFJ-ZDUSSCGKSA-N 271.360 3.476 0 50 CGAA biogenic,in-vitro COc1ccc(CC(=O)Nc2cccc(F)c2)cc1C 72437640 DVIKNMFPKPBXCG-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA C[C@@H](c1ccncn1)N(C)Cc1cc2ccccc2o1 215989630 BHYZQOZYOQJVKH-LBPRGKRZSA-N 267.332 3.416 0 50 CGAA O=C(c1ccnn1C1CCCC1)N1CC[C@H](CC2CC2)C1 359667962 BARWDXFXJPRSMO-CQSZACIVSA-N 287.407 3.260 0 50 CGAA c1ccc(N[C@@H]2CCN(Cc3ccc4cn[nH]c4c3)C2)cc1 127075047 GXIXVGFHVHXLHJ-QGZVFWFLSA-N 292.386 3.249 0 50 CGAA Cc1ccc(-c2noc(CNC(=O)OC(C)(C)C)n2)cc1 70458704 ZBLQUNLVEXSDSQ-UHFFFAOYSA-N 289.335 3.070 0 50 CGAA CCCCNC(=S)Nc1ccc(C(=O)CC)cc1 71771079 FFSJOKYJYAVTNB-UHFFFAOYSA-N 264.394 3.366 0 50 CGAA Cc1cccc(C)c1C(=O)N1CCC2(CCOCC2)CC1 285136132 ZRXMHBHUWFCSMG-UHFFFAOYSA-N 287.403 3.336 0 50 CGAA C=CC(=O)Nc1cc(NC(=O)CC(C)(C)C)ccc1F 176739421 RNKUZHWPESTZHE-UHFFFAOYSA-N 278.327 3.325 0 50 CGAA CCCn1ncc(C(=O)N2CCCCCCC2)c1C 91951441 UCOGIOAWDGILPG-UHFFFAOYSA-N 263.385 3.008 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCCc2c(C(=O)O)cccc21 238180848 ZBONQSYJIGEGCQ-ZDUSSCGKSA-N 291.347 3.287 0 50 CGAA CNCc1ccccc1NC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2 625895521 PWRPOZUNCKJTCF-GJZGRUSLSA-N 299.418 3.345 0 50 CGAA CCOC(=O)[C@H]1CCC[C@H]1N(CC)Cc1ccccc1 601013374 JNHSEKJNCOZQBT-JKSUJKDBSA-N 275.392 3.240 0 50 CGAA C1=C(c2ccco2)CN(CCC[C@H]2CCOC2)CC1 645908832 RUNCZYRCGQDGJW-AWEZNQCLSA-N 261.365 3.185 0 50 CGAA CC[C@@H](O)Cn1nc(C)nc1-c1c(F)ccc(C)c1Cl 822620004 XRUWJMVEVKTIFE-SNVBAGLBSA-N 297.761 3.125 0 50 CGAA O=C(CSc1cccc(O)c1)Nc1cccc(F)c1 130957937 DNGCSFWYOUCALS-UHFFFAOYSA-N 277.320 3.262 0 50 CGAA CC1=C(C(=O)N(Cc2cccs2)CC(C)C)OCCO1 952975663 JVWQOFAAPIVDKD-UHFFFAOYSA-N 295.404 3.011 0 50 CGAA CCOc1ccc(-c2noc([C@H]3CCCO3)n2)cc1F 278802921 RJILDBZATCBAFP-GFCCVEGCSA-N 278.283 3.126 0 50 CGAA CCS[C@H]1CC[C@]1(O)CNCC1CCC(C)CC1 170591152 DTHXYFOFIHKZSV-WUCCLRPBSA-N 271.470 3.049 0 50 CGAA CC[C@@]1(CO)CCCN1Cc1cnc(CC(C)C)s1 170606953 GGJZQOJHUMESSN-HNNXBMFYSA-N 282.453 3.079 0 50 CGAA CCN1CC[C@@H](Nc2ccc3cccc(Cl)c3n2)C1 1506422060 ZTFAVTMWIYJKKD-GFCCVEGCSA-N 275.783 3.394 0 50 CGAA O=C(/C=C/c1ccccc1Cl)NCc1ccccn1 444287 MMMXIUVMWGRHBC-CMDGGOBGSA-N 272.735 3.065 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2cccs2)c1 3556051 RRKGJFJIJUFCLY-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA COc1cncc(NC(=O)OC(C)(C)C)c1Cl 35270293 CMPICGRRRJGMTH-UHFFFAOYSA-N 258.705 3.091 0 50 CGAA in-vitro Fc1cccc(C[C@@H]2CN(C3CCCC3)CCO2)c1 19838083 ZQKRHRZEBMVPNJ-MRXNPFEDSA-N 263.356 3.012 0 50 CGAA COc1ccc(Cl)cc1CN(C)C(=O)[C@@H]1CC1(C)C 152374835 SHWKHRBNLDSOIP-LBPRGKRZSA-N 281.783 3.353 0 50 CGAA C[C@@H]1CCCC[C@@H]1CC(=O)N1CC[C@@H](CCN(C)C)C1 1177527035 QUCXGHZVFTYNQO-BZUAXINKSA-N 280.456 3.003 0 50 CGAA Clc1cccc(-c2cn[nH]c2[C@@H]2CCCNC2)c1 252516459 SQCCIRGQRAUKTN-LLVKDONJSA-N 261.756 3.197 0 50 CGAA C[C@H](NCc1ccncc1Cl)c1ccc2c(c1)OCO2 182294854 YKMGWBVEHJASJT-JTQLQIEISA-N 290.750 3.315 0 50 CGAA O=C1Cc2cccc(NC(=O)c3sccc3C3CC3)c2N1 2325794780 RAKIJLPOZJRZDQ-UHFFFAOYSA-N 298.367 3.372 0 50 CGAA Cc1ccc(NCC(=O)n2c(=O)sc3ccccc32)cc1 210968 VYJDTXPDJXEJLW-UHFFFAOYSA-N 298.367 3.124 0 50 CGAA Cc1ccc(OCc2nc(-c3ccccn3)no2)cc1C 316774 QUBOIIWWZIUYKJ-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA COc1cc(OC)c2c(N)c(C(=O)c3ccccc3)oc2c1 390291 RNELHRFLSQLWBH-UHFFFAOYSA-N 297.310 3.263 0 50 CGAA C[C@H](CC(=O)NCc1ccccc1)c1ccccc1 405523 OXYHDNWIXWMRDV-CQSZACIVSA-N 253.345 3.497 0 50 CGAA CCCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 2960541 MGBOJGPCZVQIAF-UHFFFAOYSA-N 269.410 3.063 0 50 CGAA CC1(C)CC(NC(=O)c2cccc(Cl)c2)CC(C)(C)N1 4191424 ZDLRBJOUADWEPL-UHFFFAOYSA-N 294.826 3.379 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccccc2C)cc1 6698724 MEUFENDEDNVHSP-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA COc1ccccc1NC(=O)Cc1ccccc1C 6741897 CZKGMRGOJVIWRI-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA C[C@H](CN1CC[C@@H](Oc2ccncc2)C1)c1ccccc1 222126431 CADOTINMNIQEPF-CRAIPNDOSA-N 282.387 3.338 0 50 CGAA COC(=O)c1cccc(C(=O)Nc2c(C)cccc2C)c1 10291463 WMUPHELTVKNYKF-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA O=C(NC1CCCCC1)c1ccc(NC(=O)C2CC2)cc1 9315195 UNQYFDVZSBVIGY-UHFFFAOYSA-N 286.375 3.098 0 50 CGAA CC(=O)Cc1nsc(Nc2ccc(F)c(Cl)c2)n1 213083 PVTOEOLJKUYXHZ-UHFFFAOYSA-N 285.731 3.206 0 50 CGAA c1ccc(-c2csc(Nc3cccnc3)n2)nc1 612608 FZCUWQXYKMJMIR-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA O=C(c1ccccc1)n1ccc2ccc(Cl)nc21 34427788 UNOFAPHIMJQZQW-UHFFFAOYSA-N 256.692 3.378 0 50 CGAA COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 39263136 WOGRYIHMSOVHLS-UHFFFAOYSA-N 283.327 3.305 0 50 CGAA CCN=c1cc(-c2nc(-c3cccn3C)cs2)cc[nH]1 328595701 BFRBWTQSNXHLRL-UHFFFAOYSA-N 284.388 3.064 0 50 CGAA O=C1[C@H]2CC[C@H]1Cc1cc(Br)ccc1C2 137662409 NSDVBODNBFCXBO-UWVGGRQHSA-N 265.150 3.143 0 50 CGAA Cc1cccc2c(=O)n(Cc3ccc(Cl)s3)cnc12 42628396 WTJGHKGQEYWUGS-UHFFFAOYSA-N 290.775 3.468 0 50 CGAA CN(C(=O)Cc1cccnc1)[C@@H]1CCCc2ccccc21 82109372 ZDEDDYZHOQVHBA-QGZVFWFLSA-N 280.371 3.160 0 50 CGAA CCS[C@@H](C)c1ncnn1CCc1ccccc1 91894542 UDZLCHGMRHGLAP-LBPRGKRZSA-N 261.394 3.335 0 50 CGAA Cc1ccc(NC(=O)N(C)Cc2nnc(C)o2)c(Cl)c1 96163102 CRNYXQUFGMQXNR-UHFFFAOYSA-N 294.742 3.004 0 50 CGAA CN1CCC[C@@H](CCc2ncnn2C2CCCCC2)C1 95353822 UELLQCCUAGKQHD-AWEZNQCLSA-N 276.428 3.058 0 50 CGAA CC(C)c1noc(CC[C@@H]2CCCN3CCCC[C@H]23)n1 95369172 LQIIQOMMXZVYCD-UONOGXRCSA-N 277.412 3.390 0 50 CGAA CC(C)(C)N(Cc1ccccn1)C(=O)c1ncoc1C1CC1 298125311 WXNIZAQRQAQYSJ-UHFFFAOYSA-N 299.374 3.388 0 50 CGAA O=Cc1cc(F)cc(Br)c1Br 263623806 KWEFVHKGMRZXFT-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA Cc1ccccc1Cn1ncnc1[C@@H]1CCCN(C(C)C)C1 670461588 ULDYBBHIOHYUNM-QGZVFWFLSA-N 298.434 3.223 0 50 CGAA CC[C@@H](c1ncnn1Cc1ccccc1C)N(C)CC 670448129 XYESJTXKJTVSOC-HNNXBMFYSA-N 272.396 3.038 0 50 CGAA Cc1cc(CN2CCC[C@H](c3ccc(F)c(F)c3)C2)n[nH]1 1329078563 NFGXZJPNHAVHFG-ZDUSSCGKSA-N 291.345 3.376 0 50 CGAA Cc1cc(C(=O)NC2CCC(C(C)(C)C)CC2)no1 16603697 QYGVKANLULJBMN-UHFFFAOYSA-N 264.369 3.318 0 50 CGAA CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccco1 170618143 GVBOCHFLBRRCAW-GFCCVEGCSA-N 274.345 3.429 0 50 CGAA Oc1nncc(N2CC[C@@H](C3CCCCC3)C2)c1Cl 664326908 BLACFGYGJKUKAD-LLVKDONJSA-N 281.787 3.242 0 50 CGAA CCc1c(NCc2noc(C)n2)cnn1-c1ccccc1C 192691475 NCJAPTHZPGACBJ-UHFFFAOYSA-N 297.362 3.047 0 50 CGAA COc1ccc2nc(N3C[C@@H](C)OC(C)(C)C3)ccc2c1 194486169 XZAFJJQMMMLCEH-GFCCVEGCSA-N 286.375 3.247 0 50 CGAA Cc1cc(O[C@H](C)c2nnc(S)n2C)ccc1Cl 6527808 ZXHFGWLUKGNGMI-MRVPVSSYSA-N 283.784 3.206 0 50 CGAA in-vitro Cc1n[nH]c(C)c1CCCN(C)[C@@H]1CCC(C)(C)C1 1857677710 AJAYBBJNPBFHBG-CQSZACIVSA-N 263.429 3.470 0 50 CGAA COc1ccc(CCN[C@H]2CCC[C@@H](C)C2)cc1OC 4989361 DWGYSHSLCSXWCB-HIFRSBDPSA-N 277.408 3.415 0 50 CGAA COc1ccc(CNCc2cccs2)c(OC)c1 5019301 NZJDFRJSOWSOAX-UHFFFAOYSA-N 263.362 3.055 0 50 CGAA CCOc1ccccc1NC(=O)c1cccc(OC(C)=O)c1 5908620 VQRIJYFABMEFBH-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)NCC2 19300581 KWBPKDVQTDDUMU-KRWDZBQOSA-N 287.334 3.078 0 50 CGAA biogenic FC1(F)CCN(c2cc(Br)ccn2)CC1 169725471 XBFJSAVJKLOHSN-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA O=C(NC[C@@H]1CCCOC1)c1cc2cccc(Cl)c2o1 753204522 OVGGQQNDQQAAGE-JTQLQIEISA-N 293.750 3.243 0 50 CGAA CC[C@@H]1CCN1C(=O)c1ccc2nc(C(F)F)[nH]c2c1 561941743 YGHKUDABGGDEGO-SECBINFHSA-N 279.290 3.125 0 50 CGAA CCc1ccccc1-c1cncc([C@@H]2OCC[C@H]2C(=O)O)c1 901096157 MKWSZLCWZLAKOH-SJORKVTESA-N 297.354 3.473 0 50 CGAA COc1ccc([C@H](C)NC2CCC(C(=O)O)CC2)cc1C 904258928 WAXZSKXHRVWOLT-OPFPJEHXSA-N 291.391 3.298 0 50 CGAA COCc1ccccc1CNc1ccc2c(c1)NC(=O)CC2 1875284738 KEFPWXHUXZCMGQ-UHFFFAOYSA-N 296.370 3.330 0 50 CGAA FC[C@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1 882839581 WAHFLTKJILALBC-CYBMUJFWSA-N 296.349 3.192 0 50 CGAA C/C=C(\C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1 886065810 WVRWWWMSPUJBKC-PRZVWEGYSA-N 250.342 3.411 0 50 CGAA Fc1ccc(-c2cn(CC[C@@H]3CCCC3(F)F)nn2)nc1 887426661 OMKVDPTZYDWENH-JTQLQIEISA-N 296.296 3.305 0 50 CGAA FC(F)(F)c1ccnc(N[C@@H]2CCCOCC2)c1 271850337 HMGUTAKEWCGHII-SNVBAGLBSA-N 260.259 3.081 0 50 CGAA CO[C@@H](C)c1nnc2n1CC[C@@H](c1ccccc1)CC2 2100539298 BJORXGUAYIMBIN-JSGCOSHPSA-N 271.364 3.106 0 50 CGAA CC1(C)CN(Cc2ccc3[nH]ccc3c2)C[C@@H]1CC(=O)O 2325788100 MJJHOWFRIDYNMA-AWEZNQCLSA-N 286.375 3.101 0 50 CGAA CO[C@H]1CC[C@@H]1CC(=O)Nc1ccc(OCC2CC2)cc1 2325804462 QSWQGDNYVFKNCU-CJNGLKHVSA-N 289.375 3.229 0 50 CGAA Cc1nn([C@@H]2CCCCO2)c2ncc(Br)cc12 952959218 ILWNQZZQDXHNCL-NSHDSACASA-N 296.168 3.201 0 50 CGAA O=C(Oc1ccc(F)cc1F)c1ccccc1F 276224 HNDBVIIODSGFCC-UHFFFAOYSA-N 252.191 3.323 0 50 CGAA COc1cccc(C(=O)N[C@H](C)c2ccccc2)c1OC 364160 NMUOJBJFJVHYKY-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA CC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1 453441 OZIHTSCFUFFMLM-RVDMUPIBSA-N 255.317 3.345 0 50 CGAA Cc1c(O)ccc(C(=O)Cc2ccccc2Cl)c1O 457465 LYPLJKVOCGKMJG-UHFFFAOYSA-N 276.719 3.485 0 50 CGAA CCn1cc(CNC(=O)Nc2ccc(Cl)cc2)c(C)n1 476262 AUHSGBFUYBIUAM-UHFFFAOYSA-N 292.770 3.187 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)c2c(F)cccc2F)C1 476596 XIWWYNKHCBXEGY-UWVGGRQHSA-N 253.292 3.083 0 50 CGAA COc1cccc(C(=O)N2CCCc3ccccc32)c1OC 496416 QBYSKXHAYFWIFW-UHFFFAOYSA-N 297.354 3.297 0 50 CGAA COc1ccc(-c2c(C)nn(Cc3ccccc3)c2N)cc1 609297 FDTXVGCGKCTZTD-UHFFFAOYSA-N 293.370 3.498 0 50 CGAA CCn1c(SC)nnc1-c1ccc(Cl)cc1 3625750 ARMYNQNHPIAGMQ-UHFFFAOYSA-N 253.758 3.340 0 50 CGAA Cc1ccc(Cn2c([C@@H](C)NC=O)nc3ccccc32)cc1 4809951 WFWJRRQYHXCTOD-CQSZACIVSA-N 293.370 3.200 0 50 CGAA C(=C/c1nn2c(-c3ccco3)nnc2s1)\c1cccnc1 6659490 NJYFGTCXVGVUTE-AATRIKPKSA-N 295.327 3.011 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)no1 6729029 IBTHMTGZSMMLEW-VXGBXAGGSA-N 264.369 3.318 0 50 CGAA COc1ccc(C=Nc2ccccc2C(=O)O)cc1OC 8652292 FXVNLJYBLRLPGG-UHFFFAOYSA-N 285.299 3.153 0 50 CGAA COc1cc(CNC(=O)c2ccco2)ccc1OC(C)C 57291725 MUBCXBNQNMIIJQ-UHFFFAOYSA-N 289.331 3.005 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1C 25539490 GRMINUZWHVOCIH-PKNBQFBNSA-N 281.355 3.333 0 50 CGAA CN(Cc1cc(F)ccc1F)C[C@@H](O)c1ccccc1 23280093 GGLRKBLPRBJMIM-MRXNPFEDSA-N 277.314 3.130 0 50 CGAA C[C@@H](NC(=O)C1CCOCC1)c1ccc2c(c1)CCCC2 22871941 OELAVWNJRQREJB-CYBMUJFWSA-N 287.403 3.169 0 50 CGAA O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1 1599346 SPJOZZSIXXJYBT-UHFFFAOYSA-N 268.721 3.108 0 50 CGAA biogenic,in-vitro CCN1CCC[C@H](NC(C2CCC2)C2CCC2)C1 252494060 NKALHNAMXKCQNS-HNNXBMFYSA-N 250.430 3.029 0 50 CGAA Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S 5753523 HLDNHEVMBBTRPW-UHFFFAOYSA-N 274.374 3.268 0 50 CGAA COc1ccc(-c2nc(C)nc(C)c2C)c(OC)c1OC 215340240 BTKORFYWQFZSDE-UHFFFAOYSA-N 288.347 3.095 0 50 CGAA COc1ccc(F)c(CN2CCCC[C@H]2CCN(C)C)c1 72412086 VJSQMJKRQRIOFZ-HNNXBMFYSA-N 294.414 3.141 0 50 CGAA CCCn1cc(CN(C)[C@@H](C)c2ccncc2)c(C)n1 216138241 WOKNSWHDTYUYMP-AWEZNQCLSA-N 272.396 3.190 0 50 CGAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccc(O)c1 328597175 FGBDSAIKHQDJFA-CQSZACIVSA-N 284.315 3.073 0 50 CGAA CCCc1nc(C)cc(-c2ccnc3[nH]ccc23)n1 72475761 AMXSVAXCWFDDLI-UHFFFAOYSA-N 252.321 3.281 0 50 CGAA CCCCOC(=O)N1CCC[C@@H]1c1nc(C(C)C)no1 72165899 QARPTYMUVGOOKR-LLVKDONJSA-N 281.356 3.267 0 50 CGAA C[C@H](CN1CC[C@H](Oc2ccncc2)C1)c1ccccc1 131927034 CADOTINMNIQEPF-QAPCUYQASA-N 282.387 3.338 0 50 CGAA CCn1ncnc1CN1CCC[C@H](c2ccccc2)CC1 193330667 SAPXZNBBNGWETB-INIZCTEOSA-N 284.407 3.068 0 50 CGAA Cc1cc(O)cc(C)c1-c1ccc(CN(C)C)cn1 426550712 ZAOFYGLXIYEESI-UHFFFAOYSA-N 256.349 3.133 0 50 CGAA O=C(N[C@@H]1CC12CCCCC2)c1ccnc2ccncc12 288302250 DTHNEIOGZJRRHY-OAHLLOKOSA-N 281.359 3.082 0 50 CGAA CN(Cc1ccc(-c2cc[nH]n2)s1)C1CCSCC1 97657291 VVIILPFWOAIISG-UHFFFAOYSA-N 293.461 3.466 0 50 CGAA CN(Cc1cc(C2CC2)on1)C[C@@H]1CCOC(C)(C)C1 97813727 IVMKQBCRNKTIJQ-GFCCVEGCSA-N 278.396 3.189 0 50 CGAA CC(C)[C@H]1COC(=O)N1Cc1ccc2ccccc2n1 95526952 QVYNANSFDRWYPL-OAHLLOKOSA-N 270.332 3.212 0 50 CGAA C/C(=C\c1ccccc1)CN1CCOC[C@@H]1C1CC1 179907944 MSRIZRFAWHWGMU-GWKQRERASA-N 257.377 3.201 0 50 CGAA COC(=O)c1c(OC(F)F)ccc(Cl)c1Cl 263624731 SZOMTSUJZLXHSN-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA COC(=O)Cc1cc(Cl)c(Cl)c(OC(F)F)c1 263624340 PLJFPOZCWAEJBF-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA CC1(C)CC(CC(=O)N[C@H]2C=CCCC2)CC(C)(C)N1 952976506 WMXKSZGXGRJWTM-AWEZNQCLSA-N 278.440 3.158 0 50 CGAA O=C(N[C@H]1CCOC2(CCC2)C1)c1ccnc2ccccc12 269067431 SOJUXSPJKCCJHJ-ZDUSSCGKSA-N 296.370 3.066 0 50 CGAA Cc1cc(SC2CCCCC2)ccc1NC(=O)CN 170046594 RWVAGWWHPLOTTC-UHFFFAOYSA-N 278.421 3.317 0 50 CGAA CC(C)c1ccc2ncnc(NC3([C@@H](C)O)CC3)c2c1 664548978 ITNZQBBPIOWMKV-LLVKDONJSA-N 271.364 3.079 0 50 CGAA CCCc1nc(C)c(CN2C[C@@H](N)CCc3ccccc32)o1 641817986 ATWFTWVXDQMWFH-HNNXBMFYSA-N 299.418 3.216 0 50 CGAA Cc1cc2ccc(C(=O)Nc3nc(C)cs3)cn2c1 670371480 OVRPROQGDOMOMW-UHFFFAOYSA-N 271.345 3.265 0 50 CGAA Cc1cnc(SC[C@@H]2CCC[C@H](C)C2)nc1O 582976889 XFCAEZNZTWDIJO-GXSJLCMTSA-N 252.383 3.409 0 50 CGAA CC[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1 247792 WESLHZSIZMXVRU-AUECHBEKSA-N 269.344 3.430 0 50 CGAA Clc1ccc(OCCCCn2ccnc2)cc1 2497233 JZDLJQPNZPZOTF-UHFFFAOYSA-N 250.729 3.396 0 50 CGAA C[C@@H]1CCCC[C@@H]1CC(=O)NCc1cncc(F)c1 1616038223 YLJPINFJLKTKLY-DGCLKSJQSA-N 264.344 3.053 0 50 CGAA COc1cccc(COCc2n[nH]cc2C)c1Cl 664102833 PYHVOQBCHPJNQQ-UHFFFAOYSA-N 266.728 3.097 0 50 CGAA C/C(=C\c1ccccc1)CN1C[C@H](C)[C@@H](O)[C@H](C)C1 1875267709 TYSCIICLQNVHQY-LWZSOTARSA-N 259.393 3.039 0 50 CGAA Cc1cc(O)c2c(-c3ccccc3)cc(=O)oc2c1 5098397 HBTOFWXJINDTMG-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA biogenic CC[C@@H](Oc1ccccc1C)C(=O)Nc1cc(C)on1 13744840 BPHNOHVOJDAVDW-GFCCVEGCSA-N 274.320 3.088 0 50 CGAA O[C@H]1CCCN(Cc2cccc(-c3cccc(F)c3)c2)C1 19810535 BSUYZWOOHOUYRP-SFHVURJKSA-N 285.362 3.449 0 50 CGAA CCc1ccc(CN2CCN(Cc3ccco3)CC2)cc1 19842326 POCYWPYYGMGDOX-UHFFFAOYSA-N 284.403 3.160 0 50 CGAA Cc1cc(C)cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1 4794908 QNUHUHOPGVWUQM-KBPBESRZSA-N 275.348 3.133 0 50 CGAA OCCCc1cccc(Nc2ncnc3c(F)cccc23)c1 252484715 GFLVKGUAZQEAGV-UHFFFAOYSA-N 297.333 3.437 0 50 CGAA CC(C)[C@@H](CNC(=O)Cc1cccnc1)Cc1ccccc1 252487502 HXACMCBVBWBBME-GOSISDBHSA-N 296.414 3.255 0 50 CGAA Cc1ccc(CC(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)o1 583182227 RMFLERUBWOQEBM-LSDHHAIUSA-N 289.762 3.456 0 50 CGAA Cc1ccc(C(=O)N2CC[C@H](Cc3ccccc3)[C@@H]2C)cn1 266906104 YVMVUGBIQXDAOP-DOTOQJQBSA-N 294.398 3.483 0 50 CGAA Cc1nonc1CN[C@H]1CCCOc2cc(Cl)ccc21 872137324 SALYEMKXLWJUHA-LBPRGKRZSA-N 293.754 3.035 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2CCOC23CCCCC3)no1 888307519 GKKQLHHWKPNGEL-AWEZNQCLSA-N 292.379 3.020 0 50 CGAA Cc1sccc1CN1CCC[C@H]1Cn1ccnc1C 294434366 XLJWQLXTUXVMOG-HNNXBMFYSA-N 275.421 3.226 0 50 CGAA O=C1Cc2ccccc2[C@@H](c2cccc(Cl)c2)N1 52524 BPBYTLVKAVWKFQ-OAHLLOKOSA-N 257.720 3.102 0 50 CGAA C[C@@H]1CN=C(N(C)C(=O)Nc2cccc(Cl)c2)S1 500242 DSZPOLBCAMFMDY-MRVPVSSYSA-N 283.784 3.295 0 50 CGAA Cc1ccsc1-c1nc2c3ccccc3ncn2n1 12409683 ASAAPWCVWARTFU-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA C[C@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1 30480 ZWAMPAANRVDGID-NSHDSACASA-N 251.757 3.141 0 50 CGAA FC(F)(F)c1cc(-c2ccco2)nc(N2CCCC2)n1 213240 XHWGVDLDJWJUPI-UHFFFAOYSA-N 283.253 3.356 0 50 CGAA COc1ccc(CN2C[C@@H](C)C[C@H](C)C2)c(OC)c1 220570 SJINWKBTSYPSBC-STQMWFEESA-N 263.381 3.182 0 50 CGAA COc1ccc(N2C(=O)C[C@@H]2c2ccccc2)cc1 399943 KMVMYLUYRYWTSX-OAHLLOKOSA-N 253.301 3.173 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=O)COc1ccccc1 408584 HQIFKIVASLTXKP-HNNXBMFYSA-N 283.371 3.203 0 50 CGAA CC[C@H](C)c1ccc(NC(=S)NCCCN(C)C)cc1 2856798 VXVUCDZPLSGBDD-ZDUSSCGKSA-N 293.480 3.438 0 50 CGAA CCC(CC)C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O 4487080 UKWBKPUKWPREOX-UHFFFAOYSA-N 289.379 3.006 0 50 CGAA O=C(c1ccccc1)c1ccc(OCCN2CCCC2)cc1 4845111 VRZKEEUKXJSGLE-UHFFFAOYSA-N 295.382 3.392 0 50 CGAA CC(C)[C@@H]1Cc2c(sc3nc(S)nc(S)c23)CO1 4871878 XBIRUEZNKNSJPY-ZETCQYMHSA-N 298.458 3.366 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)CC(=O)N2 4911079 ABWHHPWTNUQOMH-GFCCVEGCSA-N 283.327 3.178 0 50 CGAA CCCCSc1ccccc1C(=O)N1CCOCC1 6703611 FWRQVJNTAQOPHG-UHFFFAOYSA-N 279.405 3.051 0 50 CGAA CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](c1ccc(OC)cc1)C2 102606472 PFUMHCLHVDWSLQ-QDMKHBRRSA-N 273.376 3.342 0 50 CGAA CCOCCCNCc1ccc(OCC)c(Cl)c1 10474671 NWDGVKIAZKEBRA-UHFFFAOYSA-N 271.788 3.255 0 50 CGAA Cc1cc(Sc2nnc(N)s2)c2ccccc2n1 91386 MPDLVRORXKKUPH-UHFFFAOYSA-N 274.374 3.128 0 50 CGAA CO[C@@H](C(=O)N1CCCc2cccc(O)c21)c1ccccc1 170873062 UATZGIBIPBEEEG-QGZVFWFLSA-N 297.354 3.059 0 50 CGAA CC[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1cccnc1 219317452 XECVNESUBLALKF-HNNXBMFYSA-N 279.343 3.444 0 50 CGAA Cc1ccc(-c2cccc(C(=O)NC[C@@H]3CCCO3)c2)o1 215962033 FPDOXFLLUWTIRL-HNNXBMFYSA-N 285.343 3.164 0 50 CGAA COc1ccc([C@@H]2CCN(CCc3ccncc3)C2)cc1 155325034 QBQGEVSVGLKQJR-QGZVFWFLSA-N 282.387 3.122 0 50 CGAA CN(Cc1ccsc1)C(=O)c1cccc(-n2cccn2)c1 77472473 RNOGIFROMVMIEU-UHFFFAOYSA-N 297.383 3.206 0 50 CGAA C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)CCS1 171576163 XYVUPGSBKKUMSG-QMMMGPOBSA-N 273.760 3.057 0 50 CGAA COc1ccc(-c2nccnc2N2CCCC2)c(C)c1 215120199 MGFRFSMCXAXUEN-UHFFFAOYSA-N 269.348 3.061 0 50 CGAA Cc1nn(C)cc1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C 336454837 PJXPNANVHQFBJJ-CZUORRHYSA-N 297.402 3.137 0 50 CGAA Cn1ccc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)c1 336493984 CNFCNYSCJYTHDV-INIZCTEOSA-N 286.350 3.012 0 50 CGAA CN(C)c1ccc(NC(=O)c2ccccc2)cc1F 48513977 BCWXNTKZOHXUSZ-UHFFFAOYSA-N 258.296 3.144 0 50 CGAA O=C(CCC1CCC1)N1CCCC[C@@H]1c1ncc[nH]1 176291604 MFXADTACKGKLIA-CYBMUJFWSA-N 261.369 3.044 0 50 CGAA CCOC(=O)C1=C(OP(=O)(OCC)OCC)CCC1 43214767 ZRSWTTVVNIRREZ-UHFFFAOYSA-N 292.268 3.185 0 50 CGAA COc1c(C)cc(-c2cccc([C@H](C)O)n2)cc1C 426399080 TWLXJYYNGNWNSB-LBPRGKRZSA-N 257.333 3.427 0 50 CGAA Cc1cccc(-c2nc([C@H]3CCOC3)no2)c1Cl 96147906 JBDRIWXVFWBPIB-VIFPVBQESA-N 264.712 3.202 0 50 CGAA O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1C2 247320125 LKNQFOGIPOTADW-QZPUYBJASA-N 298.407 3.371 0 50 CGAA CC(C)(F)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)C1 294048967 LHLZZATYKPXBGZ-LBPRGKRZSA-N 285.746 3.068 0 50 CGAA O=C(c1cc(F)cc(Cl)c1)N1C[C@H]2CC[C@H](C2)C1 584889916 MSLZUXWDLJZZOO-AOOOYVTPSA-N 267.731 3.351 0 50 CGAA O=C(O)[C@@H]1CC[C@@H](C(F)(F)F)C[C@H]1C(F)(F)F 1772716004 IASYFCHPKQWENF-HSUXUTPPSA-N 264.165 3.228 0 50 CGAA CCOC[C@@H]1CCCN(c2ncnc3c(F)cccc23)C1 302914863 VGOKFUGINQBOAI-GFCCVEGCSA-N 289.354 3.022 0 50 CGAA CC[C@@H](C)c1nc([C@@H]2CC(=O)N(Cc3ccccc3)C2)no1 273914395 HQSMZQGGDMUXAR-TZMCWYRMSA-N 299.374 3.099 0 50 CGAA CC(C)=CCC[C@H](C)NC[C@H]1CC[C@@H](c2nc(C)no2)O1 275493370 JDVVCWNFKSOANI-CFVMTHIKSA-N 293.411 3.323 0 50 CGAA O=C1O[C@@H](Cn2cnc3ccccc32)CN1c1ccccc1 170597237 OEQLBUMTGJEWDD-AWEZNQCLSA-N 293.326 3.062 0 50 CGAA O=C(O)CN(CC[C@@H]1CCc2ccccc21)C1CCC1 659792921 HVTPMXZKFRSPBK-AWEZNQCLSA-N 273.376 3.046 0 50 CGAA CCOC(=O)CCc1csc(-c2ccsc2)n1 190120230 MSOYQUSNAHXNDI-UHFFFAOYSA-N 267.375 3.367 0 50 CGAA Cc1cc(NC(=O)[C@@H]2CCCN2C)ccc1-c1cccnc1 1615587049 URVQOYLQQNHYDN-KRWDZBQOSA-N 295.386 3.090 0 50 CGAA CCCOc1ccc(C2=CSC3=NCCN23)cc1 1814661 KCOISEZNGBXGMD-UHFFFAOYSA-N 260.362 3.192 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)cc1C 1704342617 OURHPTZNHQMMRW-AEFFLSMTSA-N 287.403 3.071 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)cc(C)n3)C[C@@H]21 1704324929 AOSAOZFCEVTBEE-HLLBOEOZSA-N 274.408 3.076 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1sc2ncccc2c1N 17876942 KAUCNKXWOPNSCX-AOOOYVTPSA-N 289.404 3.282 0 50 CGAA Cc1cc(Nc2ccc(N3CCCC3)cc2)ncn1 11902789 KHIHBLIOLGLQPC-UHFFFAOYSA-N 254.337 3.129 0 50 CGAA O=C(Nc1nnc(-c2ccncc2)s1)C1CCCCC1 16580386 QAVWVLQJZCXAOT-UHFFFAOYSA-N 288.376 3.119 0 50 CGAA CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3 18276634 AIZMLSXBOPVFHY-UHFFFAOYSA-N 266.391 3.019 0 50 CGAA Clc1ccc2cc(I)ccc2n1 2527447 UGLKNANWWDCXKD-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA in-vitro CN1CCC[C@H]1c1nc(-c2ccc3ncccc3c2)no1 1247971656 SMBRVWQATJJLQL-AWEZNQCLSA-N 280.331 3.052 0 50 CGAA Cc1noc(C2CC2)c1NCc1n[nH]c2ccccc12 952876103 YDXPSSFFYRLPPT-UHFFFAOYSA-N 268.320 3.349 0 50 CGAA CO[C@H]1CCC[C@H]1C(=O)NCc1ccccc1C(C)C 1875274276 BPUOOPPSVLWVTG-CVEARBPZSA-N 275.392 3.241 0 50 CGAA CC[C@@H](C(=O)O)N1CCC[C@H]1c1nc2ccccc2s1 248954467 LFDPUKKYTJAKJD-RYUDHWBXSA-N 290.388 3.296 0 50 CGAA NC1(c2noc(-c3ccc4ccccc4c3)n2)CCC1 342021320 IPPAOVBURDZYEQ-UHFFFAOYSA-N 265.316 3.228 0 50 CGAA O=C(NCc1ccc(-n2cccc2)cc1)c1cccs1 4628852 FXCBQHBBNWJRQW-UHFFFAOYSA-N 282.368 3.469 0 50 CGAA Cc1ncc(CC(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)o1 2325865431 BYJTVQQUVBMQMU-ZFWWWQNUSA-N 289.375 3.451 0 50 CGAA Brc1ccc(I)cc1 404761 UCCUXODGPMAHRL-UHFFFAOYSA-N 282.906 3.054 0 50 CGAA Cc1cc2c(C)c(Cl)c(=O)oc2c2c1NCCC2 443799 QCAQEVNCHBRTQM-UHFFFAOYSA-N 263.724 3.421 0 50 CGAA Cc1ccc(CNC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 475196 QSIVRVSNLQVXQT-IRXDYDNUSA-N 265.356 3.415 0 50 CGAA O=Cc1ccc(OCCCOc2ccc(C=O)cc2)cc1 2163897 HRZNTEQVUNFFHD-UHFFFAOYSA-N 284.311 3.160 0 50 CGAA CCCCC(=O)Nc1nnc(Cc2ccccc2)s1 2493373 RNFYLERDMJJUOF-UHFFFAOYSA-N 275.377 3.258 0 50 CGAA COc1ccc(Br)cc1-c1ccc(C=O)cn1 2527578 NSPIUZSYIGEWLY-UHFFFAOYSA-N 292.132 3.332 0 50 CGAA O=C(Nc1ccncc1)c1cccc(C(F)(F)F)c1 4748887 GOCLAMHWACSMGG-UHFFFAOYSA-N 266.222 3.353 0 50 CGAA CCCCNCc1cc(Br)ccc1OC 4839544 YAXVWQYVFKULTM-UHFFFAOYSA-N 272.186 3.347 0 50 CGAA CC[C@H](C)c1ccccc1OCCOCCN(C)C 4913945 BEERUAVVDSFUEP-AWEZNQCLSA-N 265.397 3.157 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1 6700343 ATXMKUGJMAJPRB-UHFFFAOYSA-N 297.326 3.328 0 50 CGAA CCC(=O)Nc1ccccc1OC(=O)c1ccc(OC)cc1 6747464 IKOCRHRHTUARMJ-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Cc1cccc(CNC(=O)Cc2n[nH]c3ccccc23)c1C 20481227 HTBPVTUIOGXMTF-UHFFFAOYSA-N 293.370 3.039 0 50 CGAA COCc1ncc(CN(C)[C@H]2CCCc3ccccc32)cn1 67909265 XVYQFDOKNWWOKX-KRWDZBQOSA-N 297.402 3.132 0 50 CGAA CCOc1ccc(C(=O)N[C@H](C)CC)cc1Cl 72441206 MHVITZWXFWYOEW-SECBINFHSA-N 255.745 3.267 0 50 CGAA CCCCn1c(SCCc2cncn2C)nc(C)c1C 253425589 FMWWUSMTROTBPZ-UHFFFAOYSA-N 292.452 3.368 0 50 CGAA COc1cccc(F)c1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77436449 JFZQNFCNINPHFU-GVXVVHGQSA-N 277.339 3.143 0 50 CGAA O=C(C1CC1)N1CCC[C@@H](CCc2ccc(F)cc2)C1 71748880 BXEVBNZSVAASAG-AWEZNQCLSA-N 275.367 3.407 0 50 CGAA O=C(c1cccc2ccsc12)N1CCOCC(F)(F)C1 367967426 DZRRJOAUQNIFQV-UHFFFAOYSA-N 297.326 3.009 0 50 CGAA Cc1ccc(S(=O)(=O)n2ccc(C(F)(F)F)c2)cc1 136675139 OZEWCRGARIBRAE-UHFFFAOYSA-N 289.278 3.052 0 50 CGAA COc1cccc([C@H]2CCN2CC2(C)CCOCC2)c1 215655266 ONRRNWIBNICINZ-MRXNPFEDSA-N 275.392 3.259 0 50 CGAA CC(C)OC[C@H](O)COc1cnc2ccc(Cl)cc2c1 284449606 PVTRIXATRJMXMU-ZDUSSCGKSA-N 295.766 3.053 0 50 CGAA CC(=O)N1[C@@H]2CCCC[C@@H]2S[C@@H]2CCCC[C@H]21 229895558 MYQILPBZFCFJBD-SYQHCUMBSA-N 253.411 3.204 0 50 CGAA CCOc1ccc(Cl)cc1-c1nc(CC)n(C)n1 426723826 FZNXRHRZTYYXRK-UHFFFAOYSA-N 265.744 3.097 0 50 CGAA CNC(=O)c1ccc(-c2cccc3ncccc23)cc1 426510386 RWKILKXVAQAVNO-UHFFFAOYSA-N 262.312 3.261 0 50 CGAA Cc1nnc(NCCCSC2CCCCC2)o1 95392263 HHWGSKKETAJPEF-UHFFFAOYSA-N 255.387 3.246 0 50 CGAA Cc1ccc(-c2nc([C@H]3CCOC3)no2)cc1Cl 96150585 ZPXDVLVPBUZFQQ-JTQLQIEISA-N 264.712 3.202 0 50 CGAA CCn1cc(C(=O)N[C@H](C)c2ccc3[nH]ccc3c2)c(C)n1 97660529 DWJKAYNNBFRMQA-LLVKDONJSA-N 296.374 3.184 0 50 CGAA Cc1cc(-c2ccccc2C(N)=O)c(C)c2sc(N)nc12 96132097 XZPQJWXVIWDWRG-UHFFFAOYSA-N 297.383 3.261 0 50 CGAA CC(=O)c1cc(CC(=O)N2CCc3ccccc3C2)cs1 97637823 HEVNOYLHXUWMMC-UHFFFAOYSA-N 299.395 3.078 0 50 CGAA O=Cc1ccc(Br)c(F)c1Br 263624109 NLOGZOZCEQZTQU-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA CNC(=O)Cc1ccc(N[C@H](C)C[C@H]2C=CCC2)cc1 1775990695 AHTCMJXNVDGZHL-KGLIPLIRSA-N 272.392 3.132 0 50 CGAA COc1cc(Cl)c(Cl)cc1NC(=O)c1cnccn1 190755706 GBCWCCZCLWWHBG-UHFFFAOYSA-N 298.129 3.044 0 50 CGAA CCC1(CC)CN(C(=O)c2ccnc(C3CCCC3)n2)C1 1615001383 IGZNIAHPCHYFBD-UHFFFAOYSA-N 287.407 3.396 0 50 CGAA NC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 312067 VQAMKXCXXHXCER-UHFFFAOYSA-N 274.364 3.085 0 50 CGAA O=C1NC(c2ccccc2)=N/C1=C/c1ccc(Cl)cc1 88325 WAWGTSYDTCQAMP-GXDHUFHOSA-N 282.730 3.258 0 50 CGAA Cc1nnc(NC(=O)/C=C/c2c(F)cccc2Cl)s1 476141 XRMGQNDMXYUGBA-AATRIKPKSA-N 297.742 3.291 0 50 CGAA Cc1nc2cc(-c3nc(CO)cs3)ccc2s1 1875246426 GOGSWJXXFYALKX-UHFFFAOYSA-N 262.359 3.221 0 50 CGAA FC(F)(F)c1ccccc1CNCC[C@@H]1CCOC1 230162286 MBAJBAZHEYQMBX-LLVKDONJSA-N 273.298 3.222 0 50 CGAA CCc1ccc(OCCC(=O)c2ccc(O)cc2O)cc1 11847618 YQYXPBYSBOIHCK-UHFFFAOYSA-N 286.327 3.312 0 50 CGAA C[C@@H](O)CNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 12383520 UUEYHIHEEIWFDK-SNVBAGLBSA-N 299.292 3.436 0 50 CGAA COc1ccc(NC(=O)c2cc(F)ccc2F)cc1 12971832 OFRABYRPQOSJBX-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA Cc1ccc2ncnc(N(C)CCc3ccccc3)c2n1 1857679023 URCCSUXJHJUVDL-UHFFFAOYSA-N 278.359 3.012 0 50 CGAA Clc1ccccc1-c1nnc(NC[C@@H]2CCCO2)s1 301116421 PVWVTAADZIQAEA-VIFPVBQESA-N 295.795 3.449 0 50 CGAA COc1cc([C@@H](C)NC[C@H](C)c2nccs2)ccn1 252488966 JCYQRLZKOKPNKB-WDEREUQCSA-N 277.393 3.001 0 50 CGAA Cc1nn(C)cc1NC(=O)N1CCC(C)(CC(C)C)CC1 952845662 MOAPQXUSVBWHNQ-UHFFFAOYSA-N 292.427 3.409 0 50 CGAA CC(C)c1ccccc1[C@@H](C)Nc1cc(C(N)=O)ccn1 1875310169 GTRCBSXVZCMUMP-GFCCVEGCSA-N 283.375 3.477 0 50 CGAA C[C@@H]1CCN(C[C@H]2OCC[C@@H]2F)[C@@H](c2ccco2)C1 1875405325 CVLAITPWVSNFEU-QVHKTLOISA-N 267.344 3.180 0 50 CGAA CC(C)N(Cc1cccc(Cl)c1)Cc1cnn(C)c1 55921736 MNBJTYVHJGDHCE-UHFFFAOYSA-N 277.799 3.484 0 50 CGAA O=C(C=C1CCCC1)Nc1cccc2nc(O)ccc12 2325766597 CBJVPTSFSCSMCD-UHFFFAOYSA-N 268.316 3.379 0 50 CGAA FC(F)(F)C1(CN2CCC[C@@H](c3ncc[nH]3)C2)CCC1 2325800994 PPPBUWURHJOJAQ-LLVKDONJSA-N 287.329 3.322 0 50 CGAA COc1ccc(C=O)cc1CSc1ccccn1 35774 ZNIMAFXWOSZUPB-UHFFFAOYSA-N 259.330 3.195 0 50 CGAA COC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 133123 VMCPOMNJKNCJPF-UHFFFAOYSA-N 295.294 3.472 0 50 CGAA O=C1NC=C(c2ccccc2)[C@H](c2ccccc2)N1 210888 SYTSCVJEDOETFD-HNNXBMFYSA-N 250.301 3.082 0 50 CGAA O=C(Sc1nnnn1C1CCCCC1)c1cccs1 314167 MPDYZFSKFNGPRG-UHFFFAOYSA-N 294.405 3.172 0 50 CGAA COc1ccccc1NC(=O)Oc1ccc(Cl)cn1 398271 CRVGCQJVONORCI-UHFFFAOYSA-N 278.695 3.355 0 50 CGAA Cc1cc(NC(=O)Nc2ccccc2Cl)no1 617536 GIMKWKFNPFGPJZ-UHFFFAOYSA-N 251.673 3.280 0 50 CGAA O=C(O)COc1cccc(-c2nc3ccccc3s2)c1 619657 SNMHCRRSNGSUAI-UHFFFAOYSA-N 285.324 3.427 0 50 CGAA Sc1nccc(-c2ccc(Br)cc2)n1 2537738 OZHVNHFKKQMINS-UHFFFAOYSA-N 267.151 3.195 0 50 CGAA CC1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1 3538682 JVPYUYUXQPKUME-UHFFFAOYSA-N 284.762 3.150 0 50 CGAA CCc1ccccc1NC(=O)COc1ccccc1F 7724276 PBRMXOHDBQETAI-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA Cc1cccc(NC(=S)NCc2ccco2)c1C 8830250 QUSZZFMHHFVACA-UHFFFAOYSA-N 260.362 3.383 0 50 CGAA C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@@H]1NCCCF 248865959 AXQQFKGITZRPCL-QLPKVWCKSA-N 278.415 3.092 0 50 CGAA COC(=O)N1C=C[C@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2C=C1 104280394 QQVABBKPVCVBGR-KBXIAJHMSA-N 269.300 3.154 0 50 CGAA C[C@H]1c2cccn2CCN1Cc1ccc2cccc(O)c2n1 67654665 OJPYOFYGHIGGPF-ZDUSSCGKSA-N 293.370 3.319 0 50 CGAA O=C(Nc1ccncc1)N1CCSC[C@H]1c1ccccc1 115638850 XTBUWJBPHKPIIM-HNNXBMFYSA-N 299.399 3.404 0 50 CGAA Cc1nn(C)c2c1[C@H](c1ccc(CC(C)C)cc1)CC(=O)N2 65496949 PGKIHNTVRNLBCE-HNNXBMFYSA-N 297.402 3.401 0 50 CGAA Cc1noc(C)c1CC(=O)N[C@H](C)[C@H]1C[C@H]1c1ccccc1 252510778 BJSAOUHKQAEQCP-LQAWEQHXSA-N 298.386 3.142 0 50 CGAA O=C(O)Cc1ccc(C(=O)c2ccc(Cl)cc2)s1 5344424 ICXAFTLISOCCSD-UHFFFAOYSA-N 280.732 3.260 0 50 CGAA CN(C)C/C=C/C(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1 370735602 WIIVRSFUVDHAEX-PWNOGMSSSA-N 298.430 3.032 0 50 CGAA C[C@@H](CO)NCc1ccc(Sc2ccccc2)cc1 157522318 NTUKLFBUWXPKAF-ZDUSSCGKSA-N 273.401 3.308 0 50 CGAA CC[C@@H]1[C@H](NC(=O)c2ccc3oc(C)cc3c2)[C@@H]2CCO[C@@H]21 222387180 JPVHQOOCKWCSCG-YQFWSFKMSA-N 299.370 3.285 0 50 CGAA COc1ccc2c(c1)OC[C@@H](Cc1ccc(C)nc1)C2 95496733 AOANXLZUIZZANL-AWEZNQCLSA-N 269.344 3.192 0 50 CGAA COC1=N[C@@H]2Nc3ccccc3N(C)[C@@H]2[C@H]1c1ccccc1 248023428 KESBYWNFDZROSE-ZACQAIPSSA-N 293.370 3.085 0 50 CGAA CN(CCc1ccccn1)[C@H](c1ccccn1)C1CC1 244817094 SUGUGQNBDYHJRW-KRWDZBQOSA-N 267.376 3.102 0 50 CGAA O=C(Cc1ccccc1)Nc1nc2cccc(Cl)c2[nH]1 342362822 CAEJRQOHXNLBAX-UHFFFAOYSA-N 285.734 3.398 0 50 CGAA Cc1n[nH]c(COc2ccccc2)c1C(=O)OC(C)(C)C 257173411 MFZPSDZETSANDM-UHFFFAOYSA-N 288.347 3.252 0 50 CGAA O=C(c1ccnc(Cl)c1)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2CC1 295743051 ZPNBBLMUAXERLB-IMIFBBOLSA-N 288.778 3.019 0 50 CGAA CCCC[C@H](NC(=O)c1ccncc1F)c1cccnc1 534671751 RXVUGSGFKJGFGO-HNNXBMFYSA-N 287.338 3.277 0 50 CGAA Cc1cccc2c(NCc3ccccc3F)nc(CN)nc12 299755405 BVEYJAOIUHPMMY-UHFFFAOYSA-N 296.349 3.148 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)NCCOC2CCCCCC2)C1 170631337 CNMOAOSUCHCXIN-GASCZTMLSA-N 296.455 3.413 0 50 CGAA CCc1c(NCc2ncc[nH]2)cnn1-c1ccccc1C 191728855 ZGHWZSFVRGUQHG-UHFFFAOYSA-N 281.363 3.078 0 50 CGAA CC(C)(O)[C@H]1CCN(CCCCc2ccccc2)C1 721872394 HJXWNLGCGDVNGA-INIZCTEOSA-N 261.409 3.102 0 50 CGAA O=C(O)C[C@H](NC(=O)c1ccoc1C1CC1)c1ccccc1 649239920 QHPMMWITXSTZFV-AWEZNQCLSA-N 299.326 3.103 0 50 CGAA CCC[C@@]1(C(=O)O)CCCN(Cc2csc(CC)n2)C1 62878034 MQVBDUBJXCQJQG-OAHLLOKOSA-N 296.436 3.172 0 50 CGAA Cc1ccccc1[C@@H](CO)NC(=O)c1cc[nH]c1C1CCC1 563494289 QHCBTVRHHAJRNI-MRXNPFEDSA-N 298.386 3.054 0 50 CGAA C[C@@H]1c2ccc(F)cc2CCN1C(=O)c1cccc(O)c1 679635167 FOHCTMDHPUTXBD-LLVKDONJSA-N 285.318 3.291 0 50 CGAA Oc1cncc(-c2noc([C@@H]3CC[C@@H](C(F)(F)F)C3)n2)c1 1616036511 NMSLJNUTNHULTR-VXNVDRBHSA-N 299.252 3.283 0 50 CGAA Cc1ccc(-c2cnc3cccc(F)c3c2)c(N)n1 1857734416 SABJKCNASJYDLT-UHFFFAOYSA-N 253.280 3.327 0 50 CGAA CCc1cccc(NC(=O)c2c(CC)noc2C)c1 12798212 AHIHIQBYLANTDH-UHFFFAOYSA-N 258.321 3.360 0 50 CGAA CCOC(=O)c1ccc(C)c(NC(=O)Cc2ccccc2)c1 13649627 DSVMCEQZOJAGFP-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA Cc1cccc(CN2CCN(C[C@H]3CC=CCC3)CC2)c1 19789383 WQCQTBZXCZECIR-SFHVURJKSA-N 284.447 3.469 0 50 CGAA O=C(NCCOc1ccc(F)cc1)[C@H]1CC[C@@H]2CCC[C@@H]21 1857696532 FUNCBYZIMXEKNR-RCBQFDQVSA-N 291.366 3.147 0 50 CGAA O[C@@H]1CCc2cc(-c3ccc(N4CCCC4)nc3)ccc21 844229173 OUQHPPYVUFYPRV-QGZVFWFLSA-N 280.371 3.328 0 50 CGAA C[C@@H](NC(=O)C1(C)CC(F)C1)[C@H]1OCCc2sccc21 1875336179 UQZYYAVFMNRINE-RSSUCFIBSA-N 297.395 3.005 0 50 CGAA CC1(C(=O)Nc2nc3cc4c(cc3s2)OCO4)CCC1 1875335435 JMPIRLRRNYRTFB-UHFFFAOYSA-N 290.344 3.154 0 50 CGAA CC1(C)C[C@]1(NC(=O)NC[C@H]1CC1(F)F)c1ccccc1 888102006 XJFRKQHHSSGMEC-DOMZBBRYSA-N 294.345 3.266 0 50 CGAA Cc1ccc(OC[C@@H](O)CN[C@@H](C)C(C)(C)C)c(C)c1 32581848 OCBSYVLVUYVYTD-GJZGRUSLSA-N 279.424 3.067 0 50 CGAA Cn1c(SCC(=O)Nc2ccccc2)nc2ccccc21 54222 FJKFPFPTHFFQKB-UHFFFAOYSA-N 297.383 3.304 0 50 CGAA O=C(Nc1nccs1)c1ccc(Br)cc1 54773 GFJFVDPWQAHAFA-UHFFFAOYSA-N 283.150 3.158 0 50 CGAA COc1c(Cl)cc(Cl)cc1CNC[C@H]1CCCO1 360054 SYUVCJPLLLRCOY-LLVKDONJSA-N 290.190 3.271 0 50 CGAA CC(C)C1=NN(C(=O)c2ccccc2)[C@](O)(C(C)(C)C)C1 432445 XNMQYTSPQXVURX-QGZVFWFLSA-N 288.391 3.279 0 50 CGAA COc1ccccc1CC(=O)N[C@H](C)CCc1ccccc1 457577 AJYVTJAEMTVVBB-OAHLLOKOSA-N 297.398 3.375 0 50 CGAA CC(=O)Nc1ccc(CN2C[C@@H](C)C[C@@H](C)C2)cc1 757556 ZSGCUQCCWBAKED-BETUJISGSA-N 260.381 3.123 0 50 CGAA COC(=O)c1c(-c2cccc(C)c2)csc1NC(C)=O 1055202 HSMIFTLTJRAZKC-UHFFFAOYSA-N 289.356 3.469 0 50 CGAA O=C(CNC1=NCCC1)c1ccc(-c2ccccc2)cc1 3194550 OOQOWYSBAUDOMH-UHFFFAOYSA-N 278.355 3.318 0 50 CGAA O=C(OCc1nnc(-c2ccccc2)o1)c1cccs1 3526373 HFKBUHXGUNYMDP-UHFFFAOYSA-N 286.312 3.155 0 50 CGAA CC1=N[C@](O)(C23CC4CC(CC(C4)C2)C3)[C@@H](C)S1 4141067 CDCNFGGNCPVMJS-UZFHTMFRSA-N 265.422 3.445 0 50 CGAA CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21 4386832 LMDSUUCCWHLRAC-UHFFFAOYSA-N 297.358 3.012 0 50 CGAA Cc1c(C(=O)O[C@H]2CCC[C@@H]2C)[nH]c2c1C(=O)CCC2 4488730 BEVGCABHIVXCEU-ZANVPECISA-N 275.348 3.188 0 50 CGAA Fc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1 4511792 OTOUWZWNSIUIMQ-UHFFFAOYSA-N 286.291 3.252 0 50 CGAA CCSc1nnc(NC(=O)c2ccc(C)s2)s1 6232370 RMSLTWKYXQEURM-UHFFFAOYSA-N 285.419 3.272 0 50 CGAA COc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1 6715278 XIBIBJFOFIQCDJ-UHFFFAOYSA-N 271.320 3.351 0 50 CGAA COCCN(Cc1nccs1)Cc1sccc1C 55325811 IMAIKHPQPOJZAW-UHFFFAOYSA-N 282.434 3.162 0 50 CGAA Cc1ccc(N(C)C(=O)c2cccn2C)cc1Cl 113069212 YMBSKCFRMIXEMY-UHFFFAOYSA-N 262.740 3.264 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2C1 100569415 DWBPBMBYSFXILU-OKILXGFUSA-N 269.344 3.231 0 50 CGAA CC[C@@H](C)N(Cc1ccsc1)C(=O)C1(COC)CC1 55342520 VMRMQJRRGFBALZ-GFCCVEGCSA-N 281.421 3.302 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101983922 NTEHHZUWAPHNMS-YXWQFLTLSA-N 273.376 3.067 0 50 CGAA Cc1ccn(CCN2CCC(Oc3ccccc3C)CC2)n1 20995836 ILWZAQLRRPCPMT-UHFFFAOYSA-N 299.418 3.043 0 50 CGAA Fc1ccc(F)c(Br)c1Br 66318946 TXTZEQOJTJIFAH-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA O=C(Cc1ccc(O)cc1)Nc1ccc2c(c1)CCC2 168076 QTOMIDYVTFNRAN-UHFFFAOYSA-N 267.328 3.062 0 50 CGAA Cc1cc(N2CCCCC2)nc(NCc2ccccc2)n1 553137 WYXTXIDBBBUKIV-UHFFFAOYSA-N 282.391 3.387 0 50 CGAA C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1 4163159 JCQKMELKMGOGMR-LBPRGKRZSA-N 292.338 3.228 0 50 CGAA biogenic,in-vitro Cc1cc(C)n([C@H]2CCN(Cc3coc(C(C)C)n3)C2)n1 216371473 UNQQJYBZULBSAH-HNNXBMFYSA-N 288.395 3.058 0 50 CGAA CCCc1ncncc1C(=O)N1CC[C@@H]1c1cccs1 216049618 AQQPBANDSGZPMW-CYBMUJFWSA-N 287.388 3.078 0 50 CGAA O=C(Nc1ccc(F)c(F)c1F)c1ccc(Cl)nc1 6829175 NCICUUFJGKQRMY-UHFFFAOYSA-N 286.640 3.405 0 50 CGAA CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CCOCC1 74450300 IIMKEMXGLOTCFF-UHFFFAOYSA-N 292.766 3.072 0 50 CGAA Clc1cccc(-c2ccc(CNc3ncncn3)o2)c1 219921764 LNDAHLAYLZQJIR-UHFFFAOYSA-N 286.722 3.397 0 50 CGAA Cc1nnc([C@@H](C)N2CCC[C@H](Nc3ccccc3)C2)o1 154918587 QLCLXCLIESMJKC-DOMZBBRYSA-N 286.379 3.016 0 50 CGAA Cc1cnn([C@@H](C)CNc2nccc(C3CCCC3)n2)c1 71712086 WPKUIHUMXFSGKN-ZDUSSCGKSA-N 285.395 3.312 0 50 CGAA c1ccc([C@@H]2[C@H]3CC[C@@H](C3)CN2Cc2cc[nH]n2)cc1 376604134 LYQRQHXXVSSFMW-JLJPHGGASA-N 267.376 3.383 0 50 CGAA Cc1cccc(NC(=O)c2cncnc2C2CC2)c1F 334545876 TYZNBQWEJUJFPV-UHFFFAOYSA-N 271.295 3.054 0 50 CGAA O=C(NC[C@H]1C[C@@H]1C1CCCCC1)c1cc(C2CC2)on1 241371340 MMTMBVLDLNZPGK-ZIAGYGMSSA-N 288.391 3.498 0 50 CGAA CCOc1ncccc1-c1ccc2c(c1)CN(C)C(=O)N2 426496952 NTJKBYZHJATVHT-UHFFFAOYSA-N 283.331 3.125 0 50 CGAA C[C@H](c1ccc(-c2ccc(N(C)C)nn2)cc1)N1CCCC1 96165018 UBEIMHBWTFEYPU-CQSZACIVSA-N 296.418 3.366 0 50 CGAA CC1(C)[C@H]2CC=C(CCNC(=O)Cc3cccnc3)[C@@H]1C2 241081859 YRIBXKAKOBUKIZ-HOTGVXAUSA-N 284.403 3.123 0 50 CGAA Cc1nc([C@@H](C)N(C)CCn2cc(Cl)cn2)c(C)s1 244795651 RKVZNOZCBRAZHG-SECBINFHSA-N 298.843 3.303 0 50 CGAA COCC1(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)CC1 299782064 WPFLMCIFBZNAKF-JKSUJKDBSA-N 287.403 3.256 0 50 CGAA CCC[C@H]1C[C@H]1c1n[nH]c(COc2ccc(OC)cc2)n1 670459535 CWYYIYOSRLMCMZ-SMDDNHRTSA-N 287.363 3.296 0 50 CGAA CCCC1(CNC(=O)c2cnc(O)c(Cl)c2)CCC1 670468950 UJGHDRKOZVVSJT-UHFFFAOYSA-N 282.771 3.141 0 50 CGAA Cc1cc(C)nc(CN(C)c2nnc(C(C)C)s2)c1 670445136 UEXMFZFEGSFXLH-UHFFFAOYSA-N 276.409 3.310 0 50 CGAA CC[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 670460387 XIGLMULSBNBOSR-INIZCTEOSA-N 290.451 3.249 0 50 CGAA CCCN(CCc1ccccc1)C(=O)c1[nH]c(C)nc1C 952874152 XWVYAOMGZPFRCL-UHFFFAOYSA-N 285.391 3.121 0 50 CGAA Cc1cc(C)nc(N(C#N)Cc2ccc(Cl)cc2)n1 470928 KDGPMCQAHWWJHD-UHFFFAOYSA-N 272.739 3.235 0 50 CGAA Cc1cc2occ(C(=O)N3CC[C@@]4(CCOC4)C3)c2cc1C 186369965 FSZDWEBFCPVCJK-GOSISDBHSA-N 299.370 3.302 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CCc3cc(F)ccc32)c(C)[nH]1 170591947 GAAGHELAZAJSAY-OAHLLOKOSA-N 272.323 3.188 0 50 CGAA O=c1ccc(F)cn1Cc1csc(-c2cccs2)n1 190733685 UZXIJGOAKBTEKR-UHFFFAOYSA-N 292.360 3.221 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)C[C@@H]2C1 1800408377 DRRGZTXENVODNT-GNXNZQSNSA-N 286.202 3.196 0 50 CGAA COc1nscc1[C@H](C)Nc1ccc2c(c1)ncn2C 1875285451 NQUMKMVKUHGGGU-VIFPVBQESA-N 288.376 3.212 0 50 CGAA COc1ccc(/C(=C/c2ccccc2)C(=O)O)cc1OC 315338 IHXYYTMTGDMOPP-UVTDQMKNSA-N 284.311 3.329 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC(C)(C)C 3553731 CFQINUNBXKFEJF-SECBINFHSA-N 255.745 3.022 0 50 CGAA CN1CC[C@@H](n2ccnc2-c2c(F)cccc2Cl)C1 1857733716 VYQWRQRUZJCPCB-SNVBAGLBSA-N 279.746 3.219 0 50 CGAA CCC1(CC)CN(C(=O)c2ccc(OC(C)C)cn2)C1 355831967 FGJKKFVPJNWRFA-UHFFFAOYSA-N 276.380 3.131 0 50 CGAA Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cs1 4750533 ANMMAUHVBJHWHO-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA CSCC(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 11997478 IXTNXGZKNVLMFS-CQSZACIVSA-N 295.423 3.360 0 50 CGAA O=c1nc(/C=C/c2ccccc2F)cc(C(F)(F)F)[nH]1 4386092 CVONJSUZZFKLDE-AATRIKPKSA-N 284.212 3.098 0 50 CGAA CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)OC1=S 4579069 CHOISMVZWKBOSH-RUDMXATFSA-N 288.155 3.108 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1 136520 JAFHXWIPZTVCRI-GFCCVEGCSA-N 271.316 3.101 0 50 CGAA CCCC[C@H](CC)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 1669460 WLLGXSLBOPFWQV-AHDPXTMNSA-N 275.392 3.010 0 50 CGAA in-vitro COC(=O)CCc1ccc(OCc2ccccc2)cc1 32163328 XAAMAAXKDLWBKO-UHFFFAOYSA-N 270.328 3.371 0 50 CGAA in-vitro COCCC1(C(=O)N[C@@H]2CCCc3sccc32)CC1 160093777 SMXDFFUMQNBZFE-GFCCVEGCSA-N 279.405 3.058 0 50 CGAA Cc1nonc1CN[C@H]1CCCOc2c(Cl)cccc21 872136700 OLOJOKIPFUPCNG-LBPRGKRZSA-N 293.754 3.035 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)CCN1c1cc(Cl)nnc1O 872474164 AGHXULGCZBHIJB-ZYHUDNBSSA-N 289.766 3.218 0 50 CGAA Cc1noc(C)c1CCc1nnc(-c2ccccc2F)o1 952874690 ZEARTPHMVCYDNK-UHFFFAOYSA-N 287.294 3.266 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC[C@H]2CCC[C@H]21 1875263543 XANGOYOXZVHHJK-MWLCHTKSSA-N 265.744 3.141 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC[C@@H]2CCC[C@H]21 1875263541 XANGOYOXZVHHJK-GXSJLCMTSA-N 265.744 3.141 0 50 CGAA C=CC(=O)N(Cc1ccc2c(c1)OCO2)C1(C)CCCC1 1875374791 FFHXSBLAAZRNLQ-UHFFFAOYSA-N 287.359 3.263 0 50 CGAA Cc1coc(C(=O)Nc2ccnc(N3CCCCC3)c2)c1 888577589 MPGZSTAWRBZRBA-UHFFFAOYSA-N 285.347 3.226 0 50 CGAA Fc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 299872742 BNMDLRMBFNRKCE-GRDNDAEWSA-N 274.383 3.136 0 50 CGAA Nc1cc(Br)cc(C(F)(F)F)c1F 306816983 BZBGORDRGFFDLI-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA Cc1ccc(C(=O)c2ccc(N3CCOCC3)c(F)c2)cc1 268207 WQWFBQFTNKVUJJ-UHFFFAOYSA-N 299.345 3.202 0 50 CGAA CCN(CC)C(=O)c1cccc(-c2nncc(C)c2C)c1 2100542835 IBZCDVFLQLVMMZ-UHFFFAOYSA-N 283.375 3.242 0 50 CGAA Fc1ccc(-c2cncc3nc[nH]c23)c2ncccc12 2100557006 WQBFNGHQPWTHBR-UHFFFAOYSA-N 264.263 3.312 0 50 CGAA CC[C@H](C)NC(=N)NCCc1csc2ccccc12 848994896 MEQZOCVZZWSEML-NSHDSACASA-N 275.421 3.356 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 92748 XQABZLHXEGAOQR-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(F)c(F)c1 172959 JRQUNGVAXKORDD-UWVGGRQHSA-N 253.292 3.368 0 50 CGAA Cc1ccc(C[C@@H]2CC(=O)N(C3CCCCC3)C2=O)cc1 243608 OVCSQKBVQUSXFA-OAHLLOKOSA-N 285.387 3.245 0 50 CGAA CNC(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1 295681 CWQIFAVWRLJVJC-UHFFFAOYSA-N 281.355 3.202 0 50 CGAA CCOC(=O)c1cc2ccccc2n1CCN(CC)CC 403687 PLABEFFARHTPDR-UHFFFAOYSA-N 288.391 3.160 0 50 CGAA O[C@H](c1ccccc1)c1nccn1Cc1ccccc1 440787 SSAUAFNFEXPEHI-MRXNPFEDSA-N 264.328 3.013 0 50 CGAA COc1cc(NC(=O)C2CCCC2)c(OC)cc1Cl 441612 XGZPCGPTQYJSLF-UHFFFAOYSA-N 283.755 3.486 0 50 CGAA CC[C@@H](C)c1ccc(OCC(=O)NCc2cccnc2)cc1 505814 LYJBRWQKETUXOH-CQSZACIVSA-N 298.386 3.290 0 50 CGAA CCCCOC(=O)N1c2ccccc2C=C[C@@H]1OC 3626013 RXUYADHAQWHONV-AWEZNQCLSA-N 261.321 3.429 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H]1CCCc2ccccc21 6654415 AZWBPYKMEUXGFY-OAHLLOKOSA-N 284.359 3.353 0 50 CGAA COc1ccccc1-c1nc(-c2cccs2)no1 6702370 BUMJXWMZWMTLSG-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA COC(=O)c1ccc(NC(=O)CCc2ccc(C)cc2)cc1 10328405 QFUQYBCQTPIHTE-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA Fc1ccc(CN2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 101179466 RLCAIGMCELUNNC-BQFCYCMXSA-N 288.410 3.132 0 50 CGAA CCSC[C@@H](C)NCc1nncn1C1CCCCC1 67804136 POHGTHVIJIKIJP-GFCCVEGCSA-N 282.457 3.015 0 50 CGAA CCC(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1 67631016 XUEYLQQNCIZCKC-UHFFFAOYSA-N 280.327 3.196 0 50 CGAA NC(=O)N1CCCCC[C@H]1c1ccc(Cl)cc1 117467292 ZPPQZMVLFULEPD-LBPRGKRZSA-N 252.745 3.336 0 50 CGAA CC[C@@H](CO)N(Cc1ccsc1)Cc1cccc(O)c1 63856367 GGZWREAKKJRVET-HNNXBMFYSA-N 291.416 3.227 0 50 CGAA O=C1CCN(Cc2ccccc2)C[C@H]1c1ccccc1 36457741 VDRJIVUPMPNZBO-KRWDZBQOSA-N 265.356 3.245 0 50 CGAA Cc1cccc([C@@H](C)C(=O)O[C@@H]2CCSC2)c1 124606088 GIHSSIGBTOLASF-DGCLKSJQSA-N 250.363 3.147 0 50 CGAA CC(C)[C@H](CNC(=O)C1CC(C)(C)C1)c1cccnc1 354019466 YQKKNBQCEMIPBB-HNNXBMFYSA-N 274.408 3.374 0 50 CGAA O=C(N[C@H]1CCCC1(F)F)OCc1ccccc1 307244958 LVSASTJZWAXVCF-NSHDSACASA-N 255.264 3.101 0 50 CGAA CN(Cc1cnccn1)Cc1c(Cl)ccc(O)c1Cl 216046179 YEQPKPHYIWLMMX-UHFFFAOYSA-N 298.173 3.121 0 50 CGAA CC(C)(C)c1cc(NC(=O)c2cccnc2Cl)no1 6824871 CUYFWDGLPZACCS-UHFFFAOYSA-N 279.727 3.273 0 50 CGAA CC1(C)CCN(C(=O)c2ccnc(-c3ccccc3)c2N)C1 253418107 DPLJKTISTMSJAR-UHFFFAOYSA-N 295.386 3.203 0 50 CGAA Cc1ccc(C)c(-c2cccc(C(=O)N(C)C)n2)c1 215592924 GDRHSKQCQOPDAV-UHFFFAOYSA-N 254.333 3.067 0 50 CGAA Cc1cc(NCc2ccnc(OC(C)C)c2)nc(C2CC2)n1 130050490 ZJYAHYTXKAKWTP-UHFFFAOYSA-N 298.390 3.457 0 50 CGAA O=C(c1csc(O)n1)N1CCCC2(CCCCC2)CC1 335809976 WXYYFPXCXWSBLZ-UHFFFAOYSA-N 294.420 3.425 0 50 CGAA COc1ccc(CN2CCOc3cccc(F)c3C2)cc1 338332322 IMPTWZNBGBWABW-UHFFFAOYSA-N 287.334 3.229 0 50 CGAA CC(C)c1ccc(CCN2CCCC[C@H]2C(=O)O)cc1 263384642 COGBUXNWWOCLJS-INIZCTEOSA-N 275.392 3.292 0 50 CGAA CSc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)n[nH]1 426496786 DYUDVTTYJWVOSX-NSHDSACASA-N 288.420 3.350 0 50 CGAA C[C@H]1N(Cc2c[nH]nc2C(C)(C)C)CCC12CCOCC2 336010408 RUCUTBNYDMMTKH-CYBMUJFWSA-N 291.439 3.098 0 50 CGAA Cc1cc(CN2C[C@](C)(c3ccccc3)CCC2=O)ccn1 91644922 YPIGVLZBIDWYOV-LJQANCHMSA-N 294.398 3.470 0 50 CGAA CC[C@@]1(c2ccccc2)NC(=O)N(c2ccccc2C)N1 334160777 MIBXZYXTGMSKPI-QGZVFWFLSA-N 281.359 3.292 0 50 CGAA O=C(O)c1ccc(F)c(Br)c1Br 263622746 ANHGFSKDYGQLGX-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA O=C(NCC[C@H]1CCCOC1)Nc1ccccc1Cl 299786183 IZSMJTYEEXDOPU-LLVKDONJSA-N 282.771 3.278 0 50 CGAA CCCN(C(=O)[C@@H]1CCCN1C)C1CCCCCC1 952866946 HEFJKCHZEPPRIU-HNNXBMFYSA-N 266.429 3.042 0 50 CGAA Cc1ccc(NC(=O)CN2CCC(=O)c3ccccc32)cc1 170629782 BGHDTNIOWPWRNH-UHFFFAOYSA-N 294.354 3.027 0 50 CGAA Cc1oncc1-c1csc(NCCc2ccccn2)n1 170618872 OUUJQVWMESJLSE-UHFFFAOYSA-N 286.360 3.156 0 50 CGAA O=Cc1sc(C(F)(F)F)cc1Br 705589510 ZIDYTZNNZQLSAF-UHFFFAOYSA-N 259.046 3.342 0 50 CGAA CN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1O 72115610 JVALJLIHLSJDCM-STQMWFEESA-N 282.771 3.107 0 50 CGAA CCS[C@H]1CCCCN(C(=O)Cc2cnccc2C)C1 585102500 RZTVNHHRCBVKNE-HNNXBMFYSA-N 292.448 3.067 0 50 CGAA Cc1ncccc1NC(=O)Cc1cccc(Cl)c1F 336015244 PMRSRTXBCWNIAP-UHFFFAOYSA-N 278.714 3.364 0 50 CGAA CCCc1noc(CN(C)CCc2c[nH]c3ccccc23)n1 1529119407 GZOUWKLANMQHQS-UHFFFAOYSA-N 298.390 3.178 0 50 CGAA Cc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)o1 476888 XXNWZPQLPKUPSC-UVTDQMKNSA-N 298.367 3.192 0 50 CGAA CN1C(=O)S/C(=C\c2ccccc2Br)C1=O 1184147 KADFPNPDYHWZKT-TWGQIWQCSA-N 298.161 3.115 0 50 CGAA CC[C@@]12C[C@H]1CN(Cc1cc3c(cc1Cl)OCO3)C2 1772805540 OENGNTMKLSWDPU-NHYWBVRUSA-N 279.767 3.301 0 50 CGAA COc1cccc(OCCCCCn2ccnc2)c1 5285683 PSZSGZYJCDBLLE-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA C1CCC([SnH4+2]C2CCCCC2)CC1 169747064 PDQGKELLYWWHIW-UHFFFAOYSA-N 289.051 3.125 0 50 CGAA C[C@H](c1cccnc1)n1ccnc1-c1ccc2c[nH]nc2c1 1875245030 HAUVNKMBPSUDLJ-GFCCVEGCSA-N 289.342 3.431 0 50 CGAA COc1nc2ccccc2cc1-c1cc(C)cnc1N 1875247926 VESIVNPEELENEI-UHFFFAOYSA-N 265.316 3.196 0 50 CGAA C[C@@H]1CCc2nc(CNc3cccc(CO)c3)sc2C1 225601830 QLJFNGOOLYHYFK-LLVKDONJSA-N 288.416 3.372 0 50 CGAA COc1ccccc1C[C@@H](C)NCc1c(C)noc1C 37778635 UCEYJPSLVMLNKX-LLVKDONJSA-N 274.364 3.021 0 50 CGAA O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1 1230018 WQDLUJWWLAQRFC-UHFFFAOYSA-N 283.327 3.185 0 50 CGAA O=c1[nH]cnc2c1oc1c(Br)cc(Cl)cc12 1615166010 WYPJYQDHVWUMJD-UHFFFAOYSA-N 299.511 3.085 0 50 CGAA Cc1ccc2cccc(C(=O)N[C@H]3C[C@]3(C)C(F)F)c2n1 2325803707 WSQCUSMBDCQJLE-LRDDRELGSA-N 290.313 3.317 0 50 CGAA O=c1c(Cl)c(Cl)cnn1-c1cccc(Cl)c1 272499 VQHZUCIFWLYMID-UHFFFAOYSA-N 275.522 3.193 0 50 CGAA CCSc1nnc(NC(=O)c2cccc(F)c2)s1 115223 IAPGOVGLYVWMDZ-UHFFFAOYSA-N 283.353 3.042 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1C 130501 UGTIOJRZPYFQRC-INIZCTEOSA-N 283.327 3.082 0 50 CGAA CC(=O)Nc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1 225723 MHWYNFBRTUSCFQ-UHFFFAOYSA-N 283.327 3.481 0 50 CGAA COc1ccc(NC(=O)COc2cc(C)ccc2C)cc1 363167 NUVSJYSGPYCEBW-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cn2)c(C)c1 373648 GZDHYQHXABNSLU-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA O=C(O)c1csc(Nc2ccccc2Br)n1 2528922 HSIYLLUGHKEJEI-UHFFFAOYSA-N 299.149 3.347 0 50 CGAA OCc1nc2ccccc2n1CCCCOc1ccccc1 2713342 CZPAXKWIIHTYSH-UHFFFAOYSA-N 296.370 3.388 0 50 CGAA CN(CCC(=O)Nc1ccccc1F)Cc1ccccc1 2760460 PSLRVBIIROJKNC-UHFFFAOYSA-N 286.350 3.286 0 50 CGAA O=C(O)c1cccc2c1Oc1c(cccc1C(=O)O)S2 4798616 OVHAVGRIMPTEHM-UHFFFAOYSA-N 288.280 3.340 0 50 CGAA O[C@H](CNC/C=C/c1ccccc1)c1ccccc1 6703798 KGVMWXOXZIZYGK-PYUISTEWSA-N 253.345 3.023 0 50 CGAA Cc1cccc(NCc2nc3ccccc3c(=O)[nH]2)c1C 7321405 SQLDHTRLTLXFBT-UHFFFAOYSA-N 279.343 3.152 0 50 CGAA Cc1csc(N(C)C(=O)c2ccc3[nH]ccc3c2)n1 109287399 YUXQAXWFTAVUQD-UHFFFAOYSA-N 271.345 3.209 0 50 CGAA Cc1cnc(Cl)nc1/C=C/c1cccc2c1OCCO2 225395633 LDNUFTYWVYBGGT-AATRIKPKSA-N 288.734 3.380 0 50 CGAA CCCSc1nc2ccccc2c2nc(C)nn12 9939944 ZBRFSSCYRNVVQF-UHFFFAOYSA-N 258.350 3.088 0 50 CGAA C[C@@H]1CC(c2nc(-c3cc[nH]c4nccc3-4)no2)C[C@@H](C)O1 351152080 JAQJLKKFVZNIFB-NXEZZACHSA-N 298.346 3.236 0 50 CGAA C[C@@H]1CCCN1C(=O)NCc1cccc(Cl)c1 174450404 ZEIQFLAYGDFVDN-SNVBAGLBSA-N 252.745 3.034 0 50 CGAA CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1 67654753 KPUXXANPHIWRFP-UHFFFAOYSA-N 270.336 3.257 0 50 CGAA O=C(O)c1cccc(-c2ccc(N3CCCCCC3)nn2)c1 216216167 YZSFKHWIMSBQRO-UHFFFAOYSA-N 297.358 3.222 0 50 CGAA CCO[C@@H]1C[C@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C12CCC2 252514491 CPXHXIDYVVNKMW-ARKGTOAJSA-N 291.435 3.277 0 50 CGAA CC1(C)C[C@H]1C(=O)NCc1ccc(F)c(Cl)c1 121653029 IHAJDJGIQHYZAE-VIFPVBQESA-N 255.720 3.141 0 50 CGAA COc1cc(C(C)=O)ccc1O[C@H](C)c1ccccn1 259741467 YNDYPBQKWWKIPH-GFCCVEGCSA-N 271.316 3.433 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC[C@H]1C[C@@H]1C[C@H]2CC[C@H]1C2 339177132 NVRAASJZWHEWAE-JKQORVJESA-N 299.418 3.326 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1 156175604 YQFVRQRUIKFSJF-UHFFFAOYSA-N 277.320 3.150 0 50 CGAA CN1CCC[C@H](NCc2cscn2)c2ccccc21 334580958 QLVCVYOMPVKGRX-AWEZNQCLSA-N 273.405 3.204 0 50 CGAA Fc1ccc(-c2csc(-c3cc[nH]n3)n2)c(F)c1 338112494 NCWXIMJKMPESAE-UHFFFAOYSA-N 263.272 3.478 0 50 CGAA CN(C)C[C@H](CCCO[C@@H]1CCCCO1)c1ccccn1 44124652 YYCZUUUEUWNRIS-DOTOQJQBSA-N 292.423 3.050 0 50 CGAA CCCc1nnc(-c2ccc(OC)c(OC)c2OC)s1 426479080 XSXNZIHOZHMBGC-UHFFFAOYSA-N 294.376 3.183 0 50 CGAA CC(C)=CC[C@@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1 91459246 MYSVASAHBUINFV-INIZCTEOSA-N 292.379 3.006 0 50 CGAA COC(=O)c1cc(Br)cc2[nH]cc(C)c12 238340173 PNLGPLIMVBBGDD-UHFFFAOYSA-N 268.110 3.025 0 50 CGAA CCC1(CC)[C@H](NC(=O)Nc2ncc(C)s2)C[C@H]1OC 178579279 JSRCLPRNWOIOHV-GHMZBOCLSA-N 297.424 3.167 0 50 CGAA COc1ccc2[nH]c(C(=O)Nc3cnn(C(C)C)c3)cc2c1 516696722 IEBDABBMOPVVPY-UHFFFAOYSA-N 298.346 3.206 0 50 CGAA COC(=O)c1ccc(-c2ccc(OC)cc2)c(F)c1 97757230 GUNRBGJKKQJSTN-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CCS[C@H]1CCCCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C1 246719013 GBJJJIIXOHRYGF-IGQOVBAYSA-N 267.438 3.167 0 50 CGAA Cc1nc(C(C)C)oc1C(=O)N[C@H]1CC(C)(C)OC1(C)C 293077295 HMDPOORVLQLQKU-NSHDSACASA-N 294.395 3.182 0 50 CGAA Cc1ccc(CN(C)Cc2c(F)ccc(O)c2F)o1 294785787 BZKCXVBOHFDNPP-UHFFFAOYSA-N 267.275 3.204 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N1CCn2cccc2[C@H]1c1ccccc1 252167558 QQWPKBNLFABFAV-UKPHBRMFSA-N 280.371 3.076 0 50 CGAA Cc1ncc(NC(=O)OC(C)(C)C)cc1Br 261507966 OIOWIAGBOGKPMX-UHFFFAOYSA-N 287.157 3.500 0 50 CGAA Cc1cc(=O)cc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)o1 299796167 NASYSMCIBFDNEO-CYBMUJFWSA-N 291.391 3.237 0 50 CGAA O=C(NC1CCC1)[C@@H](c1ccc(F)cc1)N1CCCCC1 827647447 KSJMQWAYACOZGI-MRXNPFEDSA-N 290.382 3.021 0 50 CGAA Cc1ccccc1-n1cc(CN[C@H]2CCCSC2)cn1 584897448 OUOQNTTZAPLGLN-HNNXBMFYSA-N 287.432 3.166 0 50 CGAA CCn1c(C)cc2cc(NC(=O)[C@@H]3CCCO3)ccc21 823582491 CUXGRWOLRKMWJG-HNNXBMFYSA-N 272.348 3.087 0 50 CGAA CCc1ncnc(N2CCC[C@H]2c2ccco2)c1F 301967352 LHHIYSGDFBNPDV-NSHDSACASA-N 261.300 3.113 0 50 CGAA C[C@H]1CN(Cc2cccc3nccn23)CC2(CCCCC2)O1 656281110 SEVXUMFSQHARJK-HNNXBMFYSA-N 299.418 3.258 0 50 CGAA O=C(O)c1cnc(C=Cc2ccnn2CC2CCC2)s1 1857529826 MNZLJYPKTACQOK-UHFFFAOYSA-N 289.360 3.008 0 50 CGAA Cc1cccc(NS(=O)(=O)Cc2ccccc2F)c1 16578960 IPEGKOXZXUXRBO-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CCCC[C@@H](Oc1cc(F)cc(F)c1)C(=O)OCC 1582939696 SESDZAJBDKERAG-CYBMUJFWSA-N 272.291 3.466 0 50 CGAA CCCCCC(=O)NCCc1ccc(C)c(OC)c1 5501967 BLWKXKAHZMCDJL-UHFFFAOYSA-N 263.381 3.243 0 50 CGAA C[C@H](c1ccccc1[C@H](O)c1ccccc1)N(C)C 5008636 LISUDWGNQOAYJR-CXAGYDPISA-N 255.361 3.391 0 50 CGAA CC(=O)N(C)c1ccc(NC(=S)Nc2ccccc2)cc1 13482992 QAPRFSLXQIOSPR-UHFFFAOYSA-N 299.399 3.478 0 50 CGAA CCn1ncc2[nH]c(-c3ccccc3C(F)(F)F)nc21 19790187 MWFLWYDLFKEZPK-UHFFFAOYSA-N 280.253 3.465 0 50 CGAA O=c1oc2ccccc2c2nc(-c3ccccc3)ncc12 163559483 KZZYNRBZXBPQGO-UHFFFAOYSA-N 274.279 3.403 0 50 CGAA O=C(NCCc1c[nH]c2ccccc12)c1ccccc1F 285226 FIMNQLUGKXPQNF-UHFFFAOYSA-N 282.318 3.280 0 50 CGAA aggregator,biogenic Cc1c(Cl)cccc1NC(=O)[C@H](O)c1ccccc1 4020028 FVKQYYGPZNZZDF-CQSZACIVSA-N 275.735 3.321 0 50 CGAA CCc1c(NCc2cn(C)cn2)cnn1-c1ccccc1C 808409824 VQHACMSRRZTYNP-UHFFFAOYSA-N 295.390 3.089 0 50 CGAA O=C(c1cc(C(F)F)ncn1)N1CCC[C@@H]1C1CCCC1 928995908 LZILPBDPDFGIGF-CYBMUJFWSA-N 295.333 3.209 0 50 CGAA CC(C)c1nc(-c2noc(CN3CC[C@H](C)C3)n2)cs1 1875270440 TVDIOMCSGYUIDV-JTQLQIEISA-N 292.408 3.158 0 50 CGAA Cc1cccc(CCCN2C[C@@]34CCC[C@@]3(CN(C)C4)C2)c1 1875281644 MXLKTOFIZJKHRX-BGYRXZFFSA-N 298.474 3.345 0 50 CGAA Cc1ccc(C)c(C(=O)N2CCC(c3ccnnc3)CC2)c1 1875276324 CXHSXABDMOZWDU-UHFFFAOYSA-N 295.386 3.113 0 50 CGAA CC[C@H](C)[C@H](C(=O)N(C)Cc1ccno1)c1ccccc1 1875347536 PBDXRODESGZOGS-BBRMVZONSA-N 286.375 3.463 0 50 CGAA c1cc(Oc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)ccn1 1875381400 TWHKMIWHDFNKMJ-QRWLVFNGSA-N 296.370 3.347 0 50 CGAA CCCC1CCC(CN2CCC(C(=O)O)CC2)CC1 263375091 AHTLBWLZKAQRFY-UHFFFAOYSA-N 267.413 3.390 0 50 CGAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)N2CCCC2)c1C 1058239 YZYLPPVVWSPSSI-UHFFFAOYSA-N 295.448 3.385 0 50 CGAA CC(C)Cc1nnc(NC(=O)Cc2ccc(F)cc2)s1 74186 CIRWRJNJEONBIJ-UHFFFAOYSA-N 293.367 3.057 0 50 CGAA Cc1cc(=O)oc2c1c(C)nn2-c1ccc(F)c(Cl)c1 82442 PDLSITQVAJMLGT-UHFFFAOYSA-N 292.697 3.388 0 50 CGAA CCOc1ccc(NC(=S)c2ccccn2)cc1 310100 DOWIJNMTUQODBT-UHFFFAOYSA-N 258.346 3.268 0 50 CGAA Cc1cccc(NC(=S)NCc2ccccc2)c1 450518 YHYAAXWFODAMRN-UHFFFAOYSA-N 256.374 3.482 0 50 CGAA CCC(CC)C(=O)Nc1ccc(C(=O)NCC(C)C)cc1 460945 DLSDMIFQSZNKOD-UHFFFAOYSA-N 290.407 3.447 0 50 CGAA CCOC(=O)Nc1sc(C)c(C)c1C(=O)OCC 474262 BPOHIOJADPELPE-UHFFFAOYSA-N 271.338 3.110 0 50 CGAA OC[C@H]1CSc2sc(=S)sc2S1 2272702 SEGMENKGJVBUQK-VKHMYHEASA-N 254.448 3.098 0 50 CGAA CCOc1ccc(CSc2nc(CC)n[nH]2)cc1 2480028 HTAOZHKINMLXAZ-UHFFFAOYSA-N 263.366 3.058 0 50 CGAA O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2487636 IUIPFSMKGPFVTN-UHFFFAOYSA-N 290.168 3.113 0 50 CGAA OCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1 2544730 CLXXDOZMFPFMSR-UHFFFAOYSA-N 268.291 3.171 0 50 CGAA CCc1cc(C(=O)Nc2ncc(C)s2)cs1 2735767 BARZBYJONBTWCJ-UHFFFAOYSA-N 252.364 3.328 0 50 CGAA CCOCCC(=O)Nc1nc(-c2ccccc2)cs1 4825255 BZSINCHCLWTFPD-UHFFFAOYSA-N 276.361 3.175 0 50 CGAA CCCCc1ccc(S(=O)(=O)NC2CCCC2)cc1 6742151 UCWNKGFOCQBNPG-UHFFFAOYSA-N 281.421 3.250 0 50 CGAA COc1ccc(C(=O)Nc2noc3ccccc23)c(OC)c1 6810195 LNWLMRLAWSYSFX-UHFFFAOYSA-N 298.298 3.097 0 50 CGAA Cc1cc(N[C@H](c2nc(C)cs2)C2CC2)nc(C)n1 135309915 XHFUJXSXOSOTHQ-ZDUSSCGKSA-N 274.393 3.422 0 50 CGAA CCC(CC)C(=O)Nc1cc(-c2nc(C)n[nH]2)ccc1C 65529890 MYQWKBPULHWTFG-UHFFFAOYSA-N 286.379 3.463 0 50 CGAA CC(=O)c1cc(CC(=O)NCc2ccc(C)cc2)cs1 20915131 KPBHAWCPOZGSBX-UHFFFAOYSA-N 287.384 3.118 0 50 CGAA Fc1ccc(CNc2ccc3[nH]ncc3c2)cc1F 23283402 LIXDWJRTNYLGFZ-UHFFFAOYSA-N 259.259 3.453 0 50 CGAA CC[C@H]1CC[C@H](C(=O)Nc2ccc(-n3cncn3)cc2)CC1 249410955 XYWSDIOIMIKRKB-HDJSIYSDSA-N 298.390 3.422 0 50 CGAA Nc1nc2c(Cl)cc(Br)cc2s1 3676496 PBCPJYFTOWXQOF-UHFFFAOYSA-N 263.547 3.294 0 50 CGAA COC(=O)c1scc(C)c1NC(=O)Cc1ccccc1 4104939 WOQQDMJTNIIPGY-UHFFFAOYSA-N 289.356 3.024 0 50 CGAA C/C(=C\C(=O)N[C@@H]1CCN([C@@H](C)c2ccccc2)C1)C1CC1 229632935 GVEDMVJSRFDRCT-FYPROGPPSA-N 298.430 3.294 0 50 CGAA C[C@@H](C(=O)Nc1ncc(C2CCOCC2)s1)C1CCC1 333745730 MIMCWVISURDBAT-SNVBAGLBSA-N 294.420 3.412 0 50 CGAA Cc1ccc2nc([C@@H]3CCCN3Cc3nc[nH]c3C)[nH]c2c1 77506094 BLYUYVSSBCSUJH-INIZCTEOSA-N 295.390 3.240 0 50 CGAA Cc1ccccc1C1CC(NC[C@H](CO)c2cccnc2)C1 376800895 DJOABLBSZKDPRA-LXPRWKDFSA-N 296.414 3.002 0 50 CGAA O=C(O)c1ccc(-c2cccs2)nc1N1CCCC1 49868231 GJCSGGLQHOTTJG-UHFFFAOYSA-N 274.345 3.109 0 50 CGAA CNc1nccnc1-c1ccc(OC)c2nc(C)ccc12 426510608 IXIOKUHIYGCSQP-UHFFFAOYSA-N 280.331 3.051 0 50 CGAA CCC[C@H](C)c1cn(Cc2cc(-c3cccnc3)no2)nn1 91625988 AZHUPBBAJZEBDG-LBPRGKRZSA-N 297.362 3.280 0 50 CGAA CCCCOc1ccc(C)cc1-c1nc[nH]c(=N)c1C 426588803 CBNPHFVFDUFRKZ-UHFFFAOYSA-N 271.364 3.352 0 50 CGAA CCCCN(C(=O)c1c[nH]c(C(F)(F)F)c1)C1CC1 292740549 JSKXLTUJNPJZOZ-UHFFFAOYSA-N 274.286 3.438 0 50 CGAA CC1(C)CC[C@H](NC[C@@H]2CCCO[C@H]2c2cn[nH]c2)C1 624241762 TZCULZGPMJBIPD-AEGPPILISA-N 277.412 3.046 0 50 CGAA CCN(CC)CC1(NC(=O)c2cc(C)ccc2Cl)CC1 534655111 GXAHDHXLNFRBGP-UHFFFAOYSA-N 294.826 3.253 0 50 CGAA CN(C)[C@H]1CCCN(Cc2cccc(-c3ccco3)c2)C1 670472900 JBGMEKOUGZBWKH-KRWDZBQOSA-N 284.403 3.473 0 50 CGAA CCCCn1nc(Cc2cccnc2)nc1CC(C)C 670471420 OHBRKZGLQDUNDF-UHFFFAOYSA-N 272.396 3.263 0 50 CGAA CCCNc1ccccc1NC(=O)c1ccncc1F 170611303 HWRGUDQLEIFDDV-UHFFFAOYSA-N 273.311 3.295 0 50 CGAA CCOc1cccc2[nH]cc(CC(=O)N(CC)C(C)C)c12 188328990 UYEQNUKUCILEGD-UHFFFAOYSA-N 288.391 3.366 0 50 CGAA CC[C@H](C(=O)O)N1CCC(CCc2ccccc2)CC1 191401477 SGDFKGWWJIFJFU-MRXNPFEDSA-N 275.392 3.194 0 50 CGAA COc1ccnc(NC(=O)[C@H]2CCCCC2(C)C)c1 194424407 SZFDSWSHKNNWQH-GFCCVEGCSA-N 262.353 3.245 0 50 CGAA Cc1cccc([C@H](C)N2CC[C@H](n3cc(C4CC4)nn3)C2)c1 585133291 DQBDYWBERBUCTL-YOEHRIQHSA-N 296.418 3.472 0 50 CGAA CC(C)c1nc(CNc2nc3ccccc3s2)no1 1506407146 UJMGAFNWGVPENL-UHFFFAOYSA-N 274.349 3.415 0 50 CGAA CCCc1nc(C)cc(N[C@@H](C)c2nc(C(C)C)no2)n1 1506403097 VTTUTWAZFJEWNY-NSHDSACASA-N 289.383 3.417 0 50 CGAA CCc1noc(NC(=O)c2sc(C)nc2C)c1CC 1875247170 SAZKGMPGWHUAPX-UHFFFAOYSA-N 279.365 3.125 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)nc(C)c3)C[C@@H]21 1704340744 SUOOOUMGSLASAV-HYVNUMGLSA-N 274.408 3.076 0 50 CGAA c1nc2c(n1C[C@H]1CCC3(CCCC3)O1)CCCC2 229439003 BQZNHLVUQWEYQY-CYBMUJFWSA-N 260.381 3.254 0 50 CGAA CC(=O)c1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)cc1 4842802 GUJMBRIMFOMAJZ-OKILXGFUSA-N 275.392 3.246 0 50 CGAA CCCCn1nc(CCSC)nc1[C@H]1CCCCN1C 1772804244 KDXOJRGFRCBANG-CYBMUJFWSA-N 296.484 3.141 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1C 5558669 ABIXGODWHZNRIN-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA C[C@H](O)CNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 12383519 UUEYHIHEEIWFDK-JTQLQIEISA-N 299.292 3.436 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 13745604 UCXYZMQEFKYHFQ-QLFBSQMISA-N 275.392 3.267 0 50 CGAA C[C@@H](CN1CCCCC1)OC(=O)/C=C/c1ccccc1 1776675 CWYIKQNGWIEZGZ-NKSUMMKUSA-N 273.376 3.117 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(CCO)cc1 1875243843 AIJQMSAKENVOAU-UHFFFAOYSA-N 279.339 3.445 0 50 CGAA COc1cc2c3c(c1O)-c1ccccc1C[C@@H]3N(C)CC2 338130 YXVXMURDCBMPRH-AWEZNQCLSA-N 281.355 3.153 0 50 CGAA biogenic,in-vitro CCc1cc(NC(=O)[C@H](C)c2ccnn2C)ccc1C 421506990 KDUQSJOGOYVKJY-GFCCVEGCSA-N 271.364 3.033 0 50 CGAA CO[C@H](C)c1noc(CN[C@@H]2CCCC[C@H]2C(C)(C)C)n1 241124122 JFUCAKNRRLIWAK-JHJVBQTASA-N 295.427 3.472 0 50 CGAA Cc1c(C(=O)N[C@@H](C)c2ccnn2C)oc2c(C)cccc12 828962954 KUZFYRVJBKXYOL-LBPRGKRZSA-N 297.358 3.274 0 50 CGAA O=C(CCSc1ccccc1)O[C@@H]1CCn2ccnc21 888099551 PZUJGMFLNRDXKF-CYBMUJFWSA-N 288.372 3.054 0 50 CGAA C=CC(=O)NCc1ccc([C@@H](F)C(F)(F)F)cc1 1776006850 XEUHGBVASBMCOP-LLVKDONJSA-N 261.218 3.062 0 50 CGAA Fc1cccc(CN2CCN(C3CCCCC3)CC2)c1 19789476 XNJNTQBYBCWWHR-UHFFFAOYSA-N 276.399 3.276 0 50 CGAA CC1(C)C[C@@H](N[C@@H]2CCOC3(CCC3)C2)C(C)(C)O1 334423941 SLHLVEPRQWVJBK-CHWSQXEVSA-N 267.413 3.024 0 50 CGAA CC(=O)c1ccc(-c2c(C)c(C)nc3ccnn23)s1 2100544874 MPLRAYJXZJBTPZ-UHFFFAOYSA-N 271.345 3.277 0 50 CGAA Cn1c(=O)n(C)c2cc(-c3nc4ccccc4s3)ccc21 15018910 UAEDBYGYJSJYNA-UHFFFAOYSA-N 295.367 3.154 0 50 CGAA Cn1c(=O)n(C[C@@H]2CC[C@@]3(C2)CC3(F)F)c2ccsc21 2325801791 WKALJNGXSOPFRF-NOZJJQNGSA-N 298.358 3.227 0 50 CGAA COc1ccc(-c2noc(Cc3ccccc3)n2)cc1 317331 WNHUYTBCXRAYHQ-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA CCOC(=O)[C@H](CCc1ccccn1)c1ccccc1 395102 KSBVDFFNJADPJJ-MRXNPFEDSA-N 269.344 3.361 0 50 CGAA Cc1cccnc1NC(=O)Nc1ccc(F)cc1F 455261 XNGFBNPAHMGABQ-UHFFFAOYSA-N 263.247 3.312 0 50 CGAA Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 570138 HFMAOQUQCFESGQ-UHFFFAOYSA-N 252.273 3.267 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2ccc(F)cc2F)n1 611516 CNSGAFSXZSRGRQ-UHFFFAOYSA-N 278.262 3.016 0 50 CGAA O=C(NCCCc1ccccc1)NC1CCCCC1 2047156 HBTZVNKXMFGOOJ-UHFFFAOYSA-N 260.381 3.251 0 50 CGAA in-vivo CN(C)CCOc1ccc(Cl)cc1Br 4913545 ZDMWWCLUEBRDRU-UHFFFAOYSA-N 278.577 3.043 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2ccccc2OC)c1 6741551 RYEKFUREOOPQEO-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA CCn1ccnc1NC(=O)C[C@@H](C)c1ccccc1OC 412877054 UKZFOKDKKSDPHD-GFCCVEGCSA-N 287.363 3.044 0 50 CGAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(N)cc2)C1 100286765 FMQBYRINRXIZCS-WMLDXEAASA-N 272.392 3.310 0 50 CGAA Cc1ccc(Sc2cc(Cl)nc(N)n2)cc1 1398296 CSKWANBUYYIFJG-UHFFFAOYSA-N 251.742 3.172 0 50 CGAA aggregator Cc1c(Br)cc(C(=O)O)cc1Br 31312 SJCBUASMFSRONS-UHFFFAOYSA-N 293.942 3.218 0 50 CGAA in-vitro CCc1nc2ccccc2c(NC(=O)CNC(C)C)c1C 104420 POJSGMLAGQPKRR-UHFFFAOYSA-N 285.391 3.042 0 50 CGAA biogenic CCn1cc(C(=O)Nc2ccccc2C(F)(F)F)cn1 2761221 PAGWAQPRSQLNEU-UHFFFAOYSA-N 283.253 3.174 0 50 CGAA CC[C@H](C)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F 2975544 GUVIXJSPKJKQKZ-LURJTMIESA-N 294.239 3.358 0 50 CGAA biogenic CCc1cc2c(N[C@H]3CCCc4c[nH]nc43)ncnc2s1 330151958 NSIFROBHYOEDSP-LBPRGKRZSA-N 299.403 3.466 0 50 CGAA CO[C@@H]1CCN(C(=O)c2ccccc2Nc2ccccc2)C1 360980201 SSZRTWLYVFDZKF-OAHLLOKOSA-N 296.370 3.291 0 50 CGAA Fc1ccccc1C1(N[C@@H]2CCC23CCOCC3)CC1 367074445 YADWKTREGZMANE-OAHLLOKOSA-N 275.367 3.364 0 50 CGAA Cc1ccc(C2CC(NC[C@H](CO)c3cccnc3)C2)cc1 367904672 QRTFSRMSBZIRQC-JLAWEPINSA-N 296.414 3.002 0 50 CGAA CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)O)c1C 32919461 MWGNHLBNJGHFLI-UHFFFAOYSA-N 289.306 3.280 0 50 CGAA CC(C)[C@H]1OCC[C@H]1c1nc(-c2cccs2)no1 239654051 BMNKDMFBUQHCOK-MWLCHTKSSA-N 264.350 3.327 0 50 CGAA CCS(=O)(=O)Nc1cc(C(F)F)ccc1Cl 288713841 ZEINMHMGIKFMTP-UHFFFAOYSA-N 269.700 3.039 0 50 CGAA c1c(-c2nc([C@H]3CCOC3)no2)sc2c1CCCC2 96131119 WQFPRFTYLSUCRL-JTQLQIEISA-N 276.361 3.181 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2cscn2)C1 91409990 CYSHCMMPULRTBM-HNNXBMFYSA-N 280.437 3.074 0 50 CGAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cnn(C)c2)C1 91462025 LMWIJKIHEZIYMB-KRWDZBQOSA-N 289.423 3.295 0 50 CGAA CCc1ccc(CN(C)Cc2cscn2)s1 536655542 WOXXXBPZEQMDHO-UHFFFAOYSA-N 252.408 3.399 0 50 CGAA Cc1cc(Cl)ccc1S(=O)(=O)c1ccccc1 261507860 MYGRKFFJSSUWQY-UHFFFAOYSA-N 266.749 3.481 0 50 CGAA CC[C@@H](C)NC(=O)N1CCOc2ccc(Cl)cc2C1 822635468 QMQGPVKXMLGPLJ-SNVBAGLBSA-N 282.771 3.043 0 50 CGAA CC(C)(C)NC(=O)c1cc(F)cc(Br)c1 46753304 HNYGSJWAVXTVAV-UHFFFAOYSA-N 274.133 3.117 0 50 CGAA in-vitro CCOC(=O)c1cccc(-c2cc(F)ccc2C)n1 74938279 PJMDBXWPCQSFDB-UHFFFAOYSA-N 259.280 3.373 0 50 CGAA in-vitro C[C@@]12CC3CC(C(=O)CCC(=O)O)(C1)C[C@](C)(C3)C2 211338 OFYYOQWRRBPQRV-ZDELEMRZSA-N 264.365 3.417 0 50 CGAA Cc1noc([C@H]2CC[C@H](NCc3sccc3C)C2)n1 1615614383 FNRWEAJVLRELDC-RYUDHWBXSA-N 277.393 3.174 0 50 CGAA Cc1c(-c2ccccc2)noc1NC(=O)[C@]1(C)CCCO1 1506401092 HUVRZUKIGPTMLW-INIZCTEOSA-N 286.331 3.158 0 50 CGAA Cc1noc(C)c1CN1CCC[C@H]1c1nccs1 216464231 CTWITWYWPAFKJL-LBPRGKRZSA-N 263.366 3.085 0 50 CGAA Cc1c(Br)ccc2cc(C(=O)O)cnc12 36075664 BVMNIAXJORZCRN-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA in-vitro CC[C@@H]1COCc2nnc(-c3ccccc3Cl)n21 1772769444 KKMMZOSCRAFXMQ-SECBINFHSA-N 263.728 3.080 0 50 CGAA CNc1c2c(nc3ccccc13)CC(C)(C)CC2=O 5003017 YMGKEQQZGDFJRO-UHFFFAOYSA-N 254.333 3.432 0 50 CGAA CC(C)(C)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 5092599 MTFFUNKGCHIZJA-UHFFFAOYSA-N 262.378 3.161 0 50 CGAA Cc1cc(C)c2nc(SCC(=O)O)cc(C)c2c1 11907523 RICKPVBSGGMAPI-UHFFFAOYSA-N 261.346 3.337 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCC3)O2)[C@H](C)C1 12436495 FTLAMGAOAHIHBM-JZAWBGDQSA-N 279.424 3.062 0 50 CGAA Cc1nc(-c2ccc3c(c2)CN(C)C3=O)sc1C 1875249124 JJMARBPGPNHSDJ-UHFFFAOYSA-N 258.346 3.013 0 50 CGAA Cc1ccc(Cl)cc1I 2528200 ZIOGCIPQDRCAKY-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro COc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1OC 139415419 KLEJMDULRDGEBW-OAHLLOKOSA-N 297.354 3.121 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCCCC2)c(C)c1 8558167 YPJSQOJUIBMCTO-AWEZNQCLSA-N 261.365 3.083 0 50 CGAA Cc1ncc(CCC(=O)N(C)Cc2ccccc2C)s1 1875278193 HKWWNJZJLSNSTK-UHFFFAOYSA-N 288.416 3.351 0 50 CGAA CC(C)(C)c1ccc(NS(=O)(=O)c2cnsc2)cc1 1875331180 TTXDZUZQTQBTRW-UHFFFAOYSA-N 296.417 3.241 0 50 CGAA C=CC(=O)N(Cc1cc(C2(C)CC2)on1)[C@H]1CC=CCC1 1875388915 VKRSVCKQIYSLDA-AWEZNQCLSA-N 286.375 3.349 0 50 CGAA O=C(NCC1(C(F)(F)F)CCC1)c1cc(C2CC2)ccn1 1875394940 CDPZDFPGCBQCFH-UHFFFAOYSA-N 298.308 3.421 0 50 CGAA C=CC(=O)N(C[C@@H](C)c1nc(C)cs1)CC1(C)CC1 1875382709 MUDFXKPBMVYAJV-LLVKDONJSA-N 278.421 3.370 0 50 CGAA Cc1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)cc1C 20168435 GTNBMOPAKKZKSY-HZPDHXFCSA-N 277.408 3.182 0 50 CGAA CCS[C@H]1CCC[C@@H]1NCc1nc(C(C)(C)C)no1 348483060 YHHISGQMSQJYKV-QWRGUYRKSA-N 283.441 3.131 0 50 CGAA CCCC(CCC)(CNCc1cc(C2CC2)n[nH]1)C(=O)O 2325792860 QRFWLJSRQJGFJW-UHFFFAOYSA-N 293.411 3.048 0 50 CGAA CCOc1ccc(NC(=O)C2[C@@H]3CCCC[C@@H]23)cc1 219565 YFJDEGYFEBEHNC-ZIAGYGMSSA-N 259.349 3.460 0 50 CGAA Nc1ccc(Br)c(NC(=O)c2ccccc2)c1 359381 KXXRCYFOQJBUKE-UHFFFAOYSA-N 291.148 3.284 0 50 CGAA Cc1ccc(OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1 441168 JHZKOFJJDWDUDD-ZFWWWQNUSA-N 261.365 3.069 0 50 CGAA CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1 619944 UTDMJSOAQXJLMB-HNNXBMFYSA-N 268.316 3.286 0 50 CGAA Cc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1 1016542 KIEHGMVRXGSIJJ-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2896322 SZMTXFIEJGDABF-UHFFFAOYSA-N 252.726 3.422 0 50 CGAA CCCc1c(C(=O)OCC)[nH]c2c1C(=O)CC(C)(C)C2 4488756 UJRPGPQRQMPPGQ-UHFFFAOYSA-N 277.364 3.299 0 50 CGAA CCC1=NSC2=NCC(c3ccc(Cl)cc3)=NN12 4531402 DDCYQOGCIKRDQZ-UHFFFAOYSA-N 278.768 3.186 0 50 CGAA Cc1cc(C)c2c(CC(=O)N3CCCC3)coc2c1 4809649 WUVMHMUKCMUPED-UHFFFAOYSA-N 257.333 3.215 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N(C)c2ccccc2)cc1 6690952 FCCJNGMQCHLVBP-AWEZNQCLSA-N 269.344 3.425 0 50 CGAA Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1C 6725411 FPCVZFUHNPSKJK-UHFFFAOYSA-N 298.342 3.354 0 50 CGAA C[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21 102310675 PKXLNYFVPPQIKL-UHFFFAOYSA-O 251.309 3.340 0 50 CGAA CC(=O)NCc1cccc(/C=C/c2ccccc2)c1 65383509 HYMPXDJHKDVHMZ-ZHACJKMWSA-N 251.329 3.493 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](N)C1 218914192 FUWOUJXJVFLXGZ-UXLLHSPISA-N 286.419 3.176 0 50 CGAA Cc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Cl 135627 TUJVDHFNBJIDSZ-UHFFFAOYSA-N 282.702 3.012 0 50 CGAA COc1ccccc1-c1cc(C(F)F)n2nccc2n1 2770940 HWXPUXZXJVALNA-UHFFFAOYSA-N 275.258 3.343 0 50 CGAA FC(F)(F)c1ccc2c(N3CCCOCC3)nccc2c1 336194186 DWKUBFLNFRJOAP-UHFFFAOYSA-N 296.292 3.480 0 50 CGAA C[C@@H](CN1CCCCCC1)NCc1cccs1 187564664 KOYGMWGMEZNVGF-ZDUSSCGKSA-N 252.427 3.102 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N[C@H](C2CCC2)C2CC2)cc1 490775457 YFCPZQDDAOWNQJ-QGZVFWFLSA-N 298.386 3.120 0 50 CGAA CSc1ccccc1CN1CC[C@H](N2CCCCC2)C1 216487309 PHVSVLDQYBWQGC-INIZCTEOSA-N 290.476 3.469 0 50 CGAA CCc1ccc(-c2nccn2CCc2ccco2)nc1 71730376 VLFLPPMFGKBMQF-UHFFFAOYSA-N 267.332 3.343 0 50 CGAA O=C1c2ccccc2C(=O)N1[C@@H]1CCC=CCCC1 45070047 CEDFSNZDMDGHAN-GFCCVEGCSA-N 255.317 3.172 0 50 CGAA Cc1ccc(C)c(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 225347939 BRKNSBOPQCPTQH-DZKIICNBSA-N 257.377 3.151 0 50 CGAA CN1CCC[C@H](CCc2ncnn2C2CCCCC2)C1 95353821 UELLQCCUAGKQHD-CQSZACIVSA-N 276.428 3.058 0 50 CGAA CN(C)[C@H]1CCCN(Cc2ccc(F)c(Cl)c2)CC1 97698817 HQSDBYGZHQWJEP-ZDUSSCGKSA-N 284.806 3.395 0 50 CGAA Cc1cnn([C@@H]2CCCN(CCC(=O)c3ccccc3)C2)c1 182243922 CYJBIXKTXLMHIN-QGZVFWFLSA-N 297.402 3.101 0 50 CGAA COC1=CN(F)[C@@H](C(C)C)C=C1I 602985731 NETUOBYGVQEBIV-MRVPVSSYSA-N 297.111 3.018 0 50 CGAA CC(C)C[C@H]1OCCC[C@@H]1NC(=O)c1ccncc1Cl 184810683 XSALBSAKEJFTLV-UONOGXRCSA-N 296.798 3.059 0 50 CGAA CCc1nc(C)c(C(=O)N[C@H](CC)c2ncccc2C)o1 534668927 SLUNZKHIQSHKPS-GFCCVEGCSA-N 287.363 3.130 0 50 CGAA O=C(NCCCOC1CCCC1)c1sccc1Cl 285118943 IKIWKVVEGCNTCK-UHFFFAOYSA-N 287.812 3.481 0 50 CGAA CC(C)c1cccc(NC(=O)N(C)Cc2ncc[nH]2)c1 299774441 HZAXCWWLNAKISL-UHFFFAOYSA-N 272.352 3.197 0 50 CGAA Cn1ncc(-c2ccc(C(F)(F)F)nc2O)c1C(F)F 1875292283 CLSJQBQBYSITIB-UHFFFAOYSA-N 293.195 3.144 0 50 CGAA O=C(Nc1cnc(Cl)c(F)c1)N1CC2(CCCC2)C1 1875296566 DIVONZVDFYGWFQ-UHFFFAOYSA-N 283.734 3.282 0 50 CGAA C=CC(=O)N1CCCC[C@H]1Cc1cccc(Cl)c1 888098588 LQBDTJBDOPKPBZ-AWEZNQCLSA-N 263.768 3.450 0 50 CGAA Cc1cc(C)cc(C2CCN(C(=O)c3nonc3C)CC2)c1 891290964 GNGIRRQQUHMEIJ-UHFFFAOYSA-N 299.374 3.015 0 50 CGAA CCS[C@H]1CCCC[C@@H]1NCc1ncc(C)o1 170605265 ZGDRPWXZVGUTBD-RYUDHWBXSA-N 254.399 3.137 0 50 CGAA CC(C)C1CCN([C@@H](C(=O)O)c2ccc(F)cc2)CC1 573855835 YMNTVZHVBTWMNV-OAHLLOKOSA-N 279.355 3.319 0 50 CGAA Cc1cnccc1CN(C)C1CCN(Cc2ccco2)CC1 1506401203 POEXSMVKNPQESN-UHFFFAOYSA-N 299.418 3.079 0 50 CGAA CN1CC[C@H](n2ccnc2-c2c(F)cccc2Cl)C1 1857733715 VYQWRQRUZJCPCB-JTQLQIEISA-N 279.746 3.219 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3sccc3C)C[C@@H]21 1704340788 MBGILNIJMZDOAR-IJEWVQPXSA-N 279.449 3.430 0 50 CGAA CC[C@H]1C[C@@H](O)CCN1C(=O)Nc1ccc(C)c(Cl)c1 1772711881 HJWHAKSLEWHPFU-STQMWFEESA-N 296.798 3.416 0 50 CGAA Oc1ccc(-c2n[nH]cc2-c2ccc(F)cc2)c(O)c1 5642402 GPBYCRUURLRWNA-UHFFFAOYSA-N 270.263 3.294 0 50 CGAA C[C@@H]1C[C@H](n2ccnc2-c2ccc(F)cc2)CCN1C 1857716409 LFJOLNDDQUNQEI-IUODEOHRSA-N 273.355 3.344 0 50 CGAA O=Cc1ccc(Br)cc1C(F)(F)F 12359334 PROPHDFGNNBHJX-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro CCC(=O)N[C@@H](C)[C@@H](c1ccccc1Cl)n1cccn1 585083331 RNFNRXONFCGSNS-NHYWBVRUSA-N 291.782 3.041 0 50 CGAA CC(C)Cc1ccc(-c2nc(-c3cccnn3)no2)s1 904157461 YNCXRLLBYOYZAA-UHFFFAOYSA-N 286.360 3.454 0 50 CGAA CCOC(=O)[C@H]1CCCN(Cc2ccc(CC)cc2)C1 291991 KQZWBIAMOJVZGT-INIZCTEOSA-N 275.392 3.024 0 50 CGAA CCc1cccc(C)c1NS(=O)(=O)c1ccc(F)cc1 300764 GURLOROWAPNCOL-UHFFFAOYSA-N 293.363 3.497 0 50 CGAA O=C(CCC1CCCCC1)N[C@H]1CCCC2(C1)OCCO2 253426825 YHEJPJFNBQZMIL-HNNXBMFYSA-N 295.423 3.149 0 50 CGAA C[C@@H]1NCC[C@@H](C)[C@H]1NC(=O)c1cc2ccccc2s1 261732320 LHRIYRDTCJLUIO-JRPNMDOOSA-N 288.416 3.018 0 50 CGAA C[C@@H](c1ccc(-c2cncc(N)n2)cc1)N1CCCCC1 2100534884 YJAXHAATTKNTPI-ZDUSSCGKSA-N 282.391 3.273 0 50 CGAA CCc1ccc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)cc1 2325864371 NEWGJOYDZUPDQU-JKIFEVAISA-N 285.435 3.370 0 50 CGAA Cc1nnc2sc(-c3cccc4ccccc34)nn12 385108 OWOCCHTZYZJFRF-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)OCC 443581 JXNQMDUNQDCBCI-LLVKDONJSA-N 263.337 3.238 0 50 CGAA Cc1ccccc1[C@@H]1CC(=O)Nc2cc3c(cc21)OCCO3 609478 PWPGZFDVAMEQPQ-ZDUSSCGKSA-N 295.338 3.240 0 50 CGAA CCCOc1ccc(Cn2c(=O)[nH]c3ccccc32)cc1 1926940 LAFVEOYJNGVVTN-UHFFFAOYSA-N 282.343 3.167 0 50 CGAA CNCCCCOc1c(C)cc(Br)cc1C 2845038 CNRLFBXFXVZZAQ-UHFFFAOYSA-N 286.213 3.444 0 50 CGAA COc1ccccc1NC(=O)[C@@H](C)Oc1cccc(C)c1 2881069 AMFBJPUJLIDKHS-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](N)c2ccccc21 4240560 ZSFIRJQRHJSLSZ-LBPRGKRZSA-N 262.353 3.222 0 50 CGAA COc1ccc(NC(=O)NCc2ccccc2OC)cc1 6700318 DOCAXYCQEQADNL-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA CCCSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1 8738872 CEBWNHYGEOOVKF-UHFFFAOYSA-N 274.389 3.171 0 50 CGAA CCn1nccc1[C@@H]1CCCN1C(=O)Nc1ccccc1 21791693 JTGMFFLGQADYPL-AWEZNQCLSA-N 284.363 3.272 0 50 CGAA CCn1cc(-c2nncn2[C@@H](C)c2ccccc2)c(C)n1 67803069 OYAMVQOJNUPIDU-ZDUSSCGKSA-N 281.363 3.079 0 50 CGAA C1CCCC(OCCN2CCO[C@H]3CCCC[C@H]32)CC1 230214444 ZKDQOVMVDUPNEY-SJORKVTESA-N 281.440 3.369 0 50 CGAA COc1c(F)cccc1C(=O)N(C)Cc1ccc(C)o1 67817845 DJANWBHLKXCWDS-UHFFFAOYSA-N 277.295 3.008 0 50 CGAA c1ccc(CN2CC[C@@H](Cn3ccnc3C3CC3)C2)cc1 67843402 RGGLDJMARVAQGW-MRXNPFEDSA-N 281.403 3.283 0 50 CGAA COCCN(C)Cc1cccc(OC2CCCC2)c1 127114806 YGWGUTDPLHTLGX-UHFFFAOYSA-N 263.381 3.086 0 50 CGAA FC(F)(F)c1cc(Cl)nc(-c2cccnc2)n1 1400065 JHVGKOOKRVOCKZ-UHFFFAOYSA-N 259.618 3.211 0 50 CGAA O[C@@]1(c2ccccc2)c2ccccc2-c2ncccc21 3880406 XIPFAOMNSVCXJG-SFHVURJKSA-N 259.308 3.346 0 50 CGAA biogenic Cc1ccc(Br)cc1NC(=O)C(F)(F)F 38003859 HLDVCAFZYRFQQW-UHFFFAOYSA-N 282.059 3.258 0 50 CGAA C[C@@H](Oc1ccccc1)c1nc(-c2ccncc2)no1 4385445 CQSMBFUABGGNSU-LLVKDONJSA-N 267.288 3.272 0 50 CGAA Fc1ccc(F)c(Sc2ncnc3[nH]ccc23)c1 339235289 UTIGUZRZVFWPFS-UHFFFAOYSA-N 263.272 3.387 0 50 CGAA Cc1nc[nH]c1-c1nccn1C[C@@H](C)N(C)c1ccccc1 77440118 YWKSABVILGPFJZ-CYBMUJFWSA-N 295.390 3.107 0 50 CGAA CC(C)Oc1cccc2c1c(NC(=O)c1ccoc1)nn2C 72411416 REBBAUUGPOBMLR-UHFFFAOYSA-N 299.330 3.206 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)NCCCc1ccco1 72442307 FKXOOVOUZAWZCI-UHFFFAOYSA-N 295.741 3.364 0 50 CGAA CC1(C)C[C@H]1C(=O)NCCOc1cccc2ccccc12 501982980 ZQTXRYIOFGADGE-HNNXBMFYSA-N 283.371 3.381 0 50 CGAA CC(C)(C)c1csc(CNC(=O)C2CC=CC2)n1 76994028 CFQQPYOSMOAJEQ-UHFFFAOYSA-N 264.394 3.023 0 50 CGAA Cc1c(N)ncnc1-c1ccc(C(F)(F)F)cc1 88676164 WLNKGWGPLMEKLE-UHFFFAOYSA-N 253.227 3.053 0 50 CGAA CCCc1nnc(N2CC[C@@H](c3ccccc3F)C2)o1 95372938 LZUZKIMVDYOQKW-LLVKDONJSA-N 275.327 3.155 0 50 CGAA COc1cccc([C@@H]2CCN(CCCSC)C2)c1OC 97492571 QJSRFEJYEHGLRF-CYBMUJFWSA-N 295.448 3.246 0 50 CGAA CN1CCCC[C@H]1CNC(=O)Nc1cc(F)cc(Cl)c1 97657332 OQNJYCNCCCLZIY-ZDUSSCGKSA-N 299.777 3.085 0 50 CGAA CCc1ccc(NC(=O)c2cnc(C)nc2C)cc1CC 182383221 SWOYFXCGPDVXCV-UHFFFAOYSA-N 283.375 3.471 0 50 CGAA CCc1ccc(CN(C)CCCc2cccnc2)nc1 244763879 OXBSKPIACRRYTM-UHFFFAOYSA-N 269.392 3.104 0 50 CGAA Cc1ccccc1Cn1c[n+](Cc2ccccc2Cl)cn1 252481623 CPNXTCWWIXRLBC-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA COc1cccc(C)c1-c1nc(C)nn1C(C)(C)C 824798405 CRLCWEFEEOKNJC-UHFFFAOYSA-N 259.353 3.326 0 50 CGAA C[C@H](NC(=O)C[C@H]1CC[C@H]1N)c1cccc2ccccc12 1875317278 SZJURFSXWYZZEZ-DXCKQFNASA-N 282.387 3.144 0 50 CGAA Cc1cc(C(=O)NCC2C[C@H]3C[C@@H]3C2)nc2ccccc12 1875308201 UQXBBCJVRBEJKY-KBPBESRZSA-N 280.371 3.319 0 50 CGAA C[C@@H](NC(=O)N(C)CCO)c1ccc(-c2ccccc2)cc1 271036860 QODHZXZQUZSMRY-CQSZACIVSA-N 298.386 3.048 0 50 CGAA Cc1cc(C)c2c(c1)[C@H](NCc1c[nH]nc1C)CCCO2 225545248 SCGKRADTAJMBLS-MRXNPFEDSA-N 285.391 3.338 0 50 CGAA Fc1cc(Cl)ccc1OC[C@H]1CC2CCN1CC2 1857685336 RTPRSZBKUDTDIW-GFCCVEGCSA-N 269.747 3.342 0 50 CGAA CCCCOc1ccccc1C(=O)Nc1cnn(C)c1C 1529119190 USBFQMCFNBXAAS-UHFFFAOYSA-N 287.363 3.160 0 50 CGAA CC1=N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc21 1615058157 LHZFHTUNZTXKEF-MRXNPFEDSA-N 282.318 3.198 0 50 CGAA C[C@@H]1CCc2sc(C(=O)Nc3ccon3)cc2C1 13745844 CIWHRBZJGSMESR-MRVPVSSYSA-N 262.334 3.113 0 50 CGAA Cc1ccnc(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 13947644 VKHKAWYHTUWVIJ-UHFFFAOYSA-N 290.388 3.314 0 50 CGAA COC(=O)c1sc2cccc(C(F)(F)F)c2c1N 1848350335 PQEADUXRKMYYBT-UHFFFAOYSA-N 275.251 3.289 0 50 CGAA Cc1cnc(Nc2cc(C(F)(F)F)ccn2)nc1N(C)C 2100544823 KWHGSAURGFVTCM-UHFFFAOYSA-N 297.284 3.008 0 50 CGAA O=C(O)CC1(C(=O)c2cccs2)CCCCC1 337234 MJWFPTOSVYDFKS-UHFFFAOYSA-N 252.335 3.356 0 50 CGAA C[C@H]1CCC[C@H](n2cc(C(=O)c3ccc(F)cc3)nn2)C1 2325878432 OYUFXGIVQJREFM-FZMZJTMJSA-N 287.338 3.399 0 50 CGAA Nc1c(NCc2ccccc2)c2ccccc2sc1=O 229617 KJEDMVFGPDAOMJ-UHFFFAOYSA-N 282.368 3.456 0 50 CGAA Cc1cccc(C(=O)Nc2ccc(Br)cn2)c1 305328 LXXBLXQCHJLYOU-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA Cc1ccc(NC(=O)CSc2nnc(C)s2)c(C)c1 375343 MUEWAAYXBZKZJL-UHFFFAOYSA-N 293.417 3.194 0 50 CGAA CCc1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1 2868361 AVNNCEGMWPRTOL-UHFFFAOYSA-N 282.343 3.460 0 50 CGAA O=C(O)CCCCCCCCCC[C@@H]1COCCO1 3881511 YZVDRCFTSWHOPY-CQSZACIVSA-N 272.385 3.387 0 50 CGAA biogenic O[C@@]1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21 4552250 RXDGKDABIKRSEL-INIZCTEOSA-N 282.730 3.259 0 50 CGAA CCc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1 4870269 NTJBBQQDUQLYQP-UHFFFAOYSA-N 294.358 3.250 0 50 CGAA COc1ccc([C@@H](C)NC(=O)[C@H](C)Oc2ccccc2)cc1 6730854 JDPSFDZTYQAKRT-KGLIPLIRSA-N 299.370 3.340 0 50 CGAA COc1ccccc1CCNC(=O)Nc1ccc(F)cc1 6731056 ZGODPYTYGWHNNO-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)s1 8775812 UXCYZZIBUVVROZ-UHFFFAOYSA-N 285.781 3.383 0 50 CGAA CN(CCNC(=O)c1ccccc1Cl)c1ccccc1 10113690 BNTWLRTUHTZNQS-UHFFFAOYSA-N 288.778 3.206 0 50 CGAA Cc1cc(C)nc(S[C@H](C)C(=O)NC2CCCCC2)n1 9224939 APDKXILJZDUREH-GFCCVEGCSA-N 293.436 3.023 0 50 CGAA Cc1ccsc1CN(Cc1ncc[nH]1)CC(C)C 55403812 BCNPPUZIBWFMQH-UHFFFAOYSA-N 263.410 3.438 0 50 CGAA C[C@@H]1CCN(CCCn2ccnc2)[C@@H](c2ccco2)C1 245882288 NUNDUXKGDUPTGV-HUUCEWRRSA-N 273.380 3.339 0 50 CGAA Cc1cccc(N2CCN(Cc3cccnc3)CC2)c1C 55542902 ADUHWVGEBFIRFK-UHFFFAOYSA-N 281.403 3.021 0 50 CGAA Cc1ccsc1CN(C)C[C@@H](O)c1ccccc1 23281028 PBDMGOBURXCKLK-CQSZACIVSA-N 261.390 3.222 0 50 CGAA COc1cc(-c2noc([C@@](C)(OC)C3CC3)n2)ccc1C 462825278 JVDLTWUWZVFIRH-INIZCTEOSA-N 288.347 3.325 0 50 CGAA COc1cc(-c2noc([C@](C)(OC)C3CC3)n2)ccc1C 462825279 JVDLTWUWZVFIRH-MRXNPFEDSA-N 288.347 3.325 0 50 CGAA CN1CCC(Cc2noc(/C=C/c3ccccc3)n2)CC1 67966530 UNSOQSSIQBPULR-BQYQJAHWSA-N 283.375 3.124 0 50 CGAA Clc1ccccc1-c1ccccc1CN1CCNCC1 67787705 JKSPRYVBRMAJCB-UHFFFAOYSA-N 286.806 3.412 0 50 CGAA C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1 57504 MDKGKXOCJGEUJW-SECBINFHSA-N 260.314 3.167 0 50 CGAA biogenic,world c1ccc2c(c1)CCCN2CCCNC1CCSCC1 65422999 ZTCPOBLUATWUCR-UHFFFAOYSA-N 290.476 3.315 0 50 CGAA CSC(C)(C)C[C@H](C)NCc1csc(C)n1 65384236 HSXMUFVZUTWRHM-VIFPVBQESA-N 258.456 3.461 0 50 CGAA CCOC(=O)[C@@H](NC1CCCCC1)c1ccccc1 37853278 ZEGYVCHLOATXKF-HNNXBMFYSA-N 261.365 3.213 0 50 CGAA CN(Cc1nc2ccccc2n1C)c1ccccc1 4910954 MYVBQKCLVRWGLL-UHFFFAOYSA-N 251.333 3.210 0 50 CGAA Clc1cc(I)c2[nH]ccc2c1 71773516 VRVJEJOGADKQRZ-UHFFFAOYSA-N 277.492 3.426 0 50 CGAA CC1(C)CN(C(=O)c2ccc[nH]2)C[C@@H]1c1ccccc1 123162649 RVRVHOCRRABRMR-CQSZACIVSA-N 268.360 3.281 0 50 CGAA CN(Cc1ccoc1)C(=O)c1ccc([C@@H]2CCCNC2)cc1 216330304 OYXGPYSYINMCAP-QGZVFWFLSA-N 298.386 3.019 0 50 CGAA CN(C[C@@H]1CCCOC1)c1nc2ccccc2s1 171632399 BQLJSQWSHOCVFV-NSHDSACASA-N 262.378 3.159 0 50 CGAA C[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C)c1ccccc1 171712494 MLSLFVSIFOSEPQ-GDZNZVCISA-N 297.354 3.092 0 50 CGAA Cc1c(-c2nnc(S)o2)cnn1-c1ccc(Cl)cc1 43573938 UFPZSPISKINVAM-UHFFFAOYSA-N 292.751 3.173 0 50 CGAA Fc1ccc([C@@H]2NCCS2)cc1C(F)(F)F 132410341 KETIHBPNBDIDAD-SECBINFHSA-N 251.248 3.180 0 50 CGAA CC[C@@H](C(=O)OC)c1ccc(Br)cc1 41327535 GWQJIGZBUABKCY-SNVBAGLBSA-N 257.127 3.116 0 50 CGAA Cn1c(Br)cc2c(Cl)nc(Cl)nc21 98179328 JMCXONIOYKMBGO-UHFFFAOYSA-N 280.940 3.038 0 50 CGAA Cc1nn(C)c2nc(N3CCC4(CCCC4)C3)sc12 95501897 UJFJBLRUAPSMEB-UHFFFAOYSA-N 276.409 3.109 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1cn2cc(C)ccc2n1 91365294 VPXOGGPHQVRIQX-AWEZNQCLSA-N 283.375 3.214 0 50 CGAA FC(F)(F)c1ccccc1-c1cn2c(n1)NCCC2 98213228 GPYZKJDMRVZBDY-UHFFFAOYSA-N 267.254 3.385 0 50 CGAA c1ccc2nc(N3CC[C@H](N4CCCCC4)C3)ccc2c1 341090708 BREYYAPQUIWGHN-INIZCTEOSA-N 281.403 3.299 0 50 CGAA CC[C@@H](C(=O)NC1CC(C)(C)C1)c1c(C)noc1C 620744842 NYDOZWKSAGJSKL-GFCCVEGCSA-N 264.369 3.090 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)C(=O)Nc1ccc2[nH]ccc2c1 182024420 HPAUDFRJDRLVHI-VIFPVBQESA-N 282.347 3.250 0 50 CGAA COC(=O)Cc1cc(Cl)c(OC(F)F)c(Cl)c1 263623249 FXYUZNFMXXFKNT-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA Cc1nc(CN(C)[C@H](C)c2cccs2)n(C)c1C 952967467 ZMPPIRHTOGRTPV-GFCCVEGCSA-N 263.410 3.291 0 50 CGAA c1ncn(Cc2ccc(-c3noc(C4CCCC4)n3)cc2)n1 273634659 AOJWHZMAMWHBLZ-UHFFFAOYSA-N 295.346 3.034 0 50 CGAA O=C(NCc1cccs1)Nc1cccc(-c2cc[nH]n2)c1 185978575 LVLWZOOMMBCJSU-UHFFFAOYSA-N 298.371 3.460 0 50 CGAA Cc1cc(N[C@H]2CC[C@H](C)C2)cc(N2CCN(C)CC2)c1 170608787 QWLSSTXXUSLTKE-HOCLYGCPSA-N 287.451 3.347 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc(O)cc2)c(C)n1 170604278 IQPLYNOYALDLIS-UHFFFAOYSA-N 257.293 3.048 0 50 CGAA Cc1cc(O)nc([C@H](C)N[C@@H](C)c2cc(C)oc2C)n1 192780749 KWAKTZCFLODZMO-QWRGUYRKSA-N 275.352 3.112 0 50 CGAA Brc1cccc(I)c1 409252 CTPUUDQIXKUAMO-UHFFFAOYSA-N 282.906 3.054 0 50 CGAA in-vitro COC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1C 460905 CCZNOOYJSVZWFE-CMDGGOBGSA-N 285.299 3.027 0 50 CGAA Cc1cccc(C)c1OCC(=O)Nc1cccc(F)c1 2871994 MXXRYIHNTUSYQH-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA COc1cc2c(cc1OC)CN([C@@H]1CC[C@H](C)C1)CC2 5723366 QEQPVXMSEFTRIW-SWLSCSKDSA-N 275.392 3.251 0 50 CGAA Cc1oc2ncnc(NCc3ccccc3)c2c1C 5350095 OSYOIMYNURVUTE-UHFFFAOYSA-N 253.305 3.452 0 50 CGAA Cc1ccccc1-c1noc(-c2c(C)nn(C)c2C)n1 200564577 OEPLTUQEFUQIDV-UHFFFAOYSA-N 268.320 3.062 0 50 CGAA COc1cc(C2(C(=O)N3C[C@H]4CC[C@H]3C4)CC2)ccc1C 156035764 KIHAMVPDFMRNTQ-ZFWWWQNUSA-N 285.387 3.046 0 50 CGAA CC[C@@H](NC(=O)c1cccnc1)c1ccc(C)cc1 6699542 JAGFQBJCGCVEOJ-OAHLLOKOSA-N 254.333 3.271 0 50 CGAA C[C@H](C(=O)Nc1nccnc1C1CC1)c1ccsc1 906417006 SIERMFSOSIFJLR-VIFPVBQESA-N 273.361 3.158 0 50 CGAA CC(=O)c1ccc(C(=O)O[C@@H](C)c2c(F)cccc2F)[nH]1 1875263748 KKKDCIVGSJBPQG-VIFPVBQESA-N 293.269 3.414 0 50 CGAA Cc1ccc(C(=O)N2CC(c3ccc(F)cc3)C2)c(C)n1 1875265669 ODAFDAFQEXMDCZ-UHFFFAOYSA-N 284.334 3.077 0 50 CGAA Cc1c([C@H](C)N)cnn1-c1ccc(C(C)(C)C)cc1 1875357882 AKZQFZJKGDJZRD-NSHDSACASA-N 257.381 3.498 0 50 CGAA O=C(Cc1ccccc1Cl)c1ccc(O)cc1O 58235 WAICHCBIEYJZRM-UHFFFAOYSA-N 262.692 3.177 0 50 CGAA COC(=O)c1ccc(NC(=S)N2CCCCCC2)cc1 136316 ZMFNYDMNLUVJLT-UHFFFAOYSA-N 292.404 3.046 0 50 CGAA Fc1ccc(N2CCN(CCc3ccccc3)CC2)cc1 216401 NELKQISNCSITTN-UHFFFAOYSA-N 284.378 3.190 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)CSc2ccccc2)C1 303574 BTPQHFSGJSSXRW-CHWSQXEVSA-N 263.406 3.283 0 50 CGAA COc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 457861 IFSVHMNTIRKVCD-UHFFFAOYSA-N 268.527 3.004 0 50 CGAA CC1=CC[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2C1 459194 XXDHNSKORHFRAY-NWDGAFQWSA-N 289.762 3.494 0 50 CGAA O=C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2N1 3408022 JJZIQMPGYNVDCM-UHFFFAOYSA-N 292.294 3.032 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1 3561428 ZHTVSHOCQXEMKU-UHFFFAOYSA-N 281.233 3.365 0 50 CGAA O=C(NCc1ccco1)c1ccc(Cl)cc1F 7752667 CFRBAGKMBSSMHS-UHFFFAOYSA-N 253.660 3.002 0 50 CGAA CC(=O)c1ccc(NC(=O)CCn2nc(C)c(C)c2C)cc1 8714420 AOGYFYAEYIWXOU-UHFFFAOYSA-N 299.374 3.040 0 50 CGAA CCN1CCN([C@@H](C)CC(C)(C)c2ccc(C)o2)CC1 22027583 ROCCUVNYKXFECJ-AWEZNQCLSA-N 278.440 3.282 0 50 CGAA COc1cc(CN(C)Cc2cc(C)no2)c2ccccc2n1 20149217 VVJRDIKGDSDINS-UHFFFAOYSA-N 297.358 3.172 0 50 CGAA CN(Cc1ccc(F)cc1F)C[C@@H](O)c1ccccc1 23280047 YLBDUBRHZYYZFS-MRXNPFEDSA-N 277.314 3.130 0 50 CGAA O=C1N[C@H](c2ccccc2)Nc2sc3c(c21)CCC3 2785429 BHKAWTGNFPCIOC-ZDUSSCGKSA-N 270.357 3.091 0 50 CGAA O=C(Nc1ccc(F)cc1)c1cnc2ccccc2n1 4744926 IPIOKQPPVDMKDW-UHFFFAOYSA-N 267.263 3.021 0 50 CGAA C=CC(=O)N1CCC(c2nc3cccc(C)c3o2)CC1 328597423 HAIYSYAKEPGRNG-UHFFFAOYSA-N 270.332 3.028 0 50 CGAA Cc1cc(C[C@@H](C)Nc2nccc(C3CCCC3)n2)[nH]n1 71730222 LZDJGETVROLAAL-LLVKDONJSA-N 285.395 3.209 0 50 CGAA Cc1nn(C)c2c1[C@@H](c1cccc3ccccc13)CC(=O)N2 72140675 BIBCNZBRLYVHGG-OAHLLOKOSA-N 291.354 3.356 0 50 CGAA Cc1ccccc1C1CC(NC[C@@H]2CCc3nccn3C2)C1 328655811 YSYLPYXRGSJEJT-GTPINHCMSA-N 295.430 3.290 0 50 CGAA COCCOC1CCN(Cc2ccccc2SC)CC1 216079578 SBKMJGBAMVSVKY-UHFFFAOYSA-N 295.448 3.036 0 50 CGAA CC(C)c1nc(Br)c(Br)[nH]1 36040076 FRIKRFHXGZYYIL-UHFFFAOYSA-N 267.952 3.058 0 50 CGAA COc1ccccc1OC1CCN(Cc2cccnc2)CC1 72157715 BABWGRVIQIOXLC-UHFFFAOYSA-N 298.386 3.134 0 50 CGAA C[C@@H](NC(=O)c1ccn2ccnc2c1)c1cccc(Cl)c1 156888008 ZQXKUEXLKMJSCF-LLVKDONJSA-N 299.761 3.479 0 50 CGAA Cc1ccc(-c2c[nH]cn2)c(-n2nc(C)cc2C)c1 32541098 KPWQXYWELOWBDO-UHFFFAOYSA-N 252.321 3.188 0 50 CGAA CCCC[C@@H]1CCCN1C(=O)c1sc(N)nc1CC 71416409 BCUWMFGWHAZEMD-SNVBAGLBSA-N 281.425 3.083 0 50 CGAA C[C@H](c1nccs1)N(C)Cc1cc(C(C)(C)C)n[nH]1 215675984 IGRXONCQUYUPHS-SNVBAGLBSA-N 278.425 3.357 0 50 CGAA Cc1coc(C)c1C(=O)N1CCC[C@H]1c1cccnc1 334374557 CZLRYZYVMGJTRB-AWEZNQCLSA-N 270.332 3.269 0 50 CGAA CC[C@@H]1CCN(C(=O)c2cc(C)nc3cc(OC)ccc23)C1 426409250 GVQFVHKHTGGYTM-CYBMUJFWSA-N 298.386 3.424 0 50 CGAA O=C(O)[C@@H](C[C@H]1CCc2ccccc2N1)C(F)(F)F 44583738 AXIQSYQEUQWCDQ-NXEZZACHSA-N 273.254 3.067 0 50 CGAA OCCCC[C@@H]1Nc2ccccc2[C@@H]2OCCC[C@H]12 196194489 RLBKKYLQUCKGNH-KBMXLJTQSA-N 261.365 3.111 0 50 CGAA Cc1nc(N2C[C@H](c3ccccc3)C(C)(C)C2)no1 426613021 XEKKCBLGOLXRPB-CYBMUJFWSA-N 257.337 3.008 0 50 CGAA O=Cc1ccc(Br)c(Br)c1F 231367083 LSQGTDHDEPPIAW-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA Cc1ncc(CN2CC[C@@H](c3cccc(Cl)c3)C2)cn1 336477785 PJKBNFAZBKGCCI-OAHLLOKOSA-N 287.794 3.428 0 50 CGAA Cn1nc(Cc2cccc(Cl)c2)nc1C1CCC1 91381630 AXYUHRHTNYLGJY-UHFFFAOYSA-N 261.756 3.327 0 50 CGAA COc1ccc(C)cc1-c1cc(NC(C)C)ncn1 97635065 OBEFKIZGWWXKNL-UHFFFAOYSA-N 257.337 3.281 0 50 CGAA CN(Cc1ccc2ncccc2c1)C[C@H]1CC[C@@H](N)CC1 244764084 PBEFWYWZRBUWSX-KDYLLFBJSA-N 283.419 3.184 0 50 CGAA Cc1conc1NC(=O)CC1CCC(F)(F)CC1 626216536 WHMGHXDYQYIYQY-UHFFFAOYSA-N 258.268 3.137 0 50 CGAA CCOC(=O)Cc1cc(Cl)c(Cl)cc1F 263624622 SBJCGOBPMTTXPW-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA COCC1(C(=O)N2CC[C@H](C3CCCCC3)C2)CCC1 584896717 JABPZSPSQCOORT-HNNXBMFYSA-N 279.424 3.232 0 50 CGAA C[C@H](NC(=O)c1cc(C2CC2)no1)C1=CCCCC1 820723404 VUNSRVXRTKKCJT-JTQLQIEISA-N 260.337 3.171 0 50 CGAA C[C@@H]1[C@H](C(=O)N(C=O)c2ccccc2)[C@H]2C=C[C@H]1C21CC1 584904459 KENDNWOXFGYWMR-XZDPQHSOSA-N 281.355 3.024 0 50 CGAA C[C@H](O)[C@@H]1CCCN([C@H]2CCC[C@@H]2c2ccccc2)C1 685939755 KCGWWFAOCNXXLC-HPBDAGMYSA-N 273.420 3.416 0 50 CGAA OC1(CN2CCCc3sccc3C2)CCCCC1 169981630 KRATWWABCIZCML-UHFFFAOYSA-N 265.422 3.192 0 50 CGAA C[C@H](C1CC1)N(Cc1ccccc1)Cc1cccc(N)n1 170616825 ZAVDLVJMMQUMEG-CQSZACIVSA-N 281.403 3.465 0 50 CGAA CC(C)(C)NC(=O)N1Cc2ccccc2C2(CC2)C1 187390673 JREOWOUFQRJPQJ-UHFFFAOYSA-N 258.365 3.042 0 50 CGAA C[C@@H](Nc1ccc2cc(Cl)ccc2n1)c1nncn1C 1529118205 GJQVOKRGTOHUFN-SECBINFHSA-N 287.754 3.190 0 50 CGAA CCOC(=O)c1sc(Nc2ccccc2)nc1C 9329040 VQXNEYSGMWEITA-UHFFFAOYSA-N 262.334 3.372 0 50 CGAA in-vitro CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccon2)cc1 12383029 ZPUULDKYVHWRNY-NSHDSACASA-N 274.320 3.204 0 50 CGAA Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCCC[C@@H]1C 5627788 ISSLDRBNLUULRT-GXTWGEPZSA-N 285.391 3.040 0 50 CGAA CCCCCOc1cccc(-c2nc(S)n[nH]2)c1 1857526184 VTJZBIJYZQODDU-UHFFFAOYSA-N 263.366 3.329 0 50 CGAA Cc1cc2c(cc1-c1nccn1[C@H]1CC[C@@H](N)CC1)OCO2 1857676046 BSWVMBRBKJZYSB-BETUJISGSA-N 299.374 3.030 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(C(N)=O)cc1 1875244073 LHMQKRYWQSHYSA-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA CC[C@@H]1CCN1C(=O)c1cnccc1Oc1ccccc1 410937511 LMJMGJKYVOWAGD-CYBMUJFWSA-N 282.343 3.498 0 50 CGAA COCCCNc1c2c(nc3ccccc13)CCC2 4135401 DFVWQIIXQRFDOU-UHFFFAOYSA-N 256.349 3.172 0 50 CGAA CCCC[C@H](C)C(=O)N[C@H](c1nccc(C)n1)C1CC1 241470659 NWWMBUBDFFMHFP-FZMZJTMJSA-N 275.396 3.179 0 50 CGAA Cc1cc2nc(C3CCNCC3)oc2cc1Cl 34924854 KUIHYDOXRHAQST-UHFFFAOYSA-N 250.729 3.257 0 50 CGAA in-vitro NC(=O)c1ccccc1-c1cnc2cccc(F)c2c1 1239763207 HQDLDOPKKHTLNR-UHFFFAOYSA-N 266.275 3.140 0 50 CGAA c1cc(OC[C@H]2C[N@@]2C2CCC2)cc(-c2ccncc2)c1 1875378361 BATSTTOMQMQZHG-XLIONFOSSA-N 280.371 3.364 0 50 CGAA CC[C@H](CO)Nc1ccc([C@@H]2[C@H]3CCCC[C@H]32)cn1 1875304294 GIMDTDDPYNRHAC-NYTXWWLZSA-N 260.381 3.168 0 50 CGAA CC1(C)C(=O)O[C@H](c2ccccc2F)C(C)(C)C1=O 88966 VFKAUEFUZSSGAA-LLVKDONJSA-N 264.296 3.045 0 50 CGAA Brc1ccc(-c2noc(-c3ccco3)n2)o1 31835 YSJMNSLGYCCHMD-UHFFFAOYSA-N 281.065 3.352 0 50 CGAA O=C(CSc1nc2ccccc2o1)NCc1ccccc1 36111 XSITZYIDDLYDNY-UHFFFAOYSA-N 298.367 3.236 0 50 CGAA CC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 49691 IGGFPDZVONJVKY-UHFFFAOYSA-N 283.327 3.481 0 50 CGAA CN(C)c1cccc(NC(=O)Cc2ccc(F)cc2)c1 53401 HFYQEBCSVICKGI-UHFFFAOYSA-N 272.323 3.073 0 50 CGAA O=C1CS[C@@H](c2ccccc2)N1Cc1ccccc1 191480 LIDAKPFOOTZNRQ-INIZCTEOSA-N 269.369 3.461 0 50 CGAA OC[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 210128 XCBYSNDBBPTXMO-JTQLQIEISA-N 274.191 3.198 0 50 CGAA Cc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1 216975 ZBMHQUITZIDGQA-UHFFFAOYSA-N 284.388 3.342 0 50 CGAA Cc1noc(C)c1C(=O)Nc1ccc(F)c(Cl)c1 251953 OSWQWTLLHJMUHN-UHFFFAOYSA-N 268.675 3.336 0 50 CGAA Cc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1 362051 XVTFBSPJEZOQPD-UHFFFAOYSA-N 295.791 3.127 0 50 CGAA O=C1CC[C@@](C(=O)Nc2ccccc2)(c2ccccc2)C1 432799 MLZODBKXHRZWGC-SFHVURJKSA-N 279.339 3.316 0 50 CGAA CN(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1841087 WPKYGXCUDANURX-UHFFFAOYSA-N 266.650 3.452 0 50 CGAA Fc1ccc(CN2C3=NCCN3c3ccccc32)cc1 4262928 ILBVCQYULNCSBS-UHFFFAOYSA-N 267.307 3.022 0 50 CGAA CCN(Cc1ccncc1)C(=O)CCc1ccccc1 6714209 KQOWKQPNPRCWEP-UHFFFAOYSA-N 268.360 3.063 0 50 CGAA COCCCN[C@@H](C)c1sc(-c2cccnc2)nc1C 225478880 QYFDZOOEKVERHL-NSHDSACASA-N 291.420 3.201 0 50 CGAA CCn1cc(-c2nc(-c3ccccc3Cl)no2)cn1 114629668 DWSMLVFVPBACBP-UHFFFAOYSA-N 274.711 3.273 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2c2ccccc2F)on1 21791341 OPVXBSACAXQDHO-CYBMUJFWSA-N 274.295 3.099 0 50 CGAA CC(C)n1cc(NC(=O)c2ccc(Cl)s2)cn1 66411985 ZAXOUJTVPPOLOD-UHFFFAOYSA-N 269.757 3.431 0 50 CGAA Cc1n[nH]c2nc([C@H]3CCOC3)c(-c3ccccc3)cc12 20537709 YQYRUTOHDLRBPJ-ZDUSSCGKSA-N 279.343 3.437 0 50 CGAA CC(F)(F)c1ccccc1I 66312922 ROBBWSYTHOVNFO-UHFFFAOYSA-N 268.044 3.403 0 50 CGAA COc1ccccc1CCN[C@H]1CCc2ccccc2C1 23282396 LDMNJIAEGYBMMB-SFHVURJKSA-N 281.399 3.385 0 50 CGAA Cc1ccccc1NC(=O)CCNC(=O)C1CCCCC1 65362049 TZUWLDSFYFGGFS-UHFFFAOYSA-N 288.391 3.020 0 50 CGAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(C)cc1 335579 QDYAIVOXDZTGTJ-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA Clc1cccc(CN2CCCN3CCC[C@H]3C2)c1 252467537 QAXQTJMEIVXCQD-HNNXBMFYSA-N 264.800 3.010 0 50 CGAA NC(=O)c1cccc(CNc2ccnc3c(F)cccc23)c1 252501278 UDFOBRXOIMCNTF-UHFFFAOYSA-N 295.317 3.085 0 50 CGAA Cc1ccc(NC(=O)c2nccc3ccccc23)cn1 124914125 SDXCGMQTXBSENX-UHFFFAOYSA-N 263.300 3.191 0 50 CGAA Cc1cc(C)c2ncn([C@@H](C)Cc3cccnc3)c(=O)c2c1 32576569 XGDUGXISDRRVEL-AWEZNQCLSA-N 293.370 3.212 0 50 CGAA O=C(Cn1ccc2c(Cl)cccc21)Nc1ccccn1 32095614 GMEWDNSPUJUMLO-UHFFFAOYSA-N 285.734 3.328 0 50 CGAA CC(C)(C)[C@H]1CCC2(OCCO2)[C@@]2(CCCO2)C1 43763617 XRCZYVAXRRTSLN-GXTWGEPZSA-N 254.370 3.125 0 50 CGAA Cc1cncc(CNC(=O)N2C[C@H](C)[C@H]2c2ccccc2)c1 134467385 GZLRIQAIVBBJFK-YOEHRIQHSA-N 295.386 3.293 0 50 CGAA COc1ccc(C(=O)O)nc1-c1cc(F)cc2cccnc12 220337717 PGRWBXGZPZGMMM-UHFFFAOYSA-N 298.273 3.143 0 50 CGAA O=C(Nc1cc(F)ccc1Br)C(F)(F)F 229632044 PNFKKGRQQSOYSF-UHFFFAOYSA-N 286.022 3.089 0 50 CGAA CC[C@H](CC(=O)Nc1c(C)ccn(C)c1=O)c1ccccc1 176087263 TVGZVSUTVHZRNQ-CQSZACIVSA-N 298.386 3.216 0 50 CGAA CC(C)(C)OC(=O)N1CC=C(c2cccc(N)c2)CC1 148533081 HPSJZYBXANBFJH-UHFFFAOYSA-N 274.364 3.293 0 50 CGAA Cc1csc2c(N3Cc4ccccc4[C@H](O)C3)ncnc12 82097987 GWGVFUYACPIHOY-CYBMUJFWSA-N 297.383 3.053 0 50 CGAA Cc1cc(F)cc(NC(=O)NCCCCN2CCCC2)c1 97551244 DSKUOIDCWXZBNV-UHFFFAOYSA-N 293.386 3.132 0 50 CGAA CC(C)c1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96130489 PQWCKXRHPSTNTG-ZDUSSCGKSA-N 258.321 3.364 0 50 CGAA Cc1nc(-c2cccc(CN3CCOCC3)c2)sc1C 96165886 BYHUFGFVGCHTQZ-UHFFFAOYSA-N 288.416 3.259 0 50 CGAA CCC[C@H](C(=O)c1ccc2c(c1)CCO2)N1CCCC1 299817101 CIGWUZUBQBQZAO-OAHLLOKOSA-N 273.376 3.069 0 50 CGAA in-vitro CCCC[C@H](NC(=O)c1ncoc1CC)c1cccnc1 299769021 LEPZAJHZABWLDP-ZDUSSCGKSA-N 287.363 3.293 0 50 CGAA CCSc1cccc(CNCc2nc(C(F)F)no2)c1 585136285 ZUTMDRPKTLRYQA-UHFFFAOYSA-N 299.346 3.409 0 50 CGAA CC(C)(C)c1nc2c(Br)nccc2o1 66054411 FEKTXQGZQAJGIJ-UHFFFAOYSA-N 255.115 3.283 0 50 CGAA in-vitro Cc1cc(C(=O)Nc2ccc3oc(C)cc3c2)nc(C)n1 952973496 NMLBNAGNWVUXEQ-UHFFFAOYSA-N 281.315 3.400 0 50 CGAA Cc1[nH]ccc1C(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 952981380 WKCXKKKMORHFLW-UHFFFAOYSA-N 285.322 3.216 0 50 CGAA Cc1cc(C)c(/C=C/CN2CCC[C@@H](O)C2)cc1C 1474404954 XCHRPPZYYMDGOS-UKINESCASA-N 259.393 3.082 0 50 CGAA COC(=O)CCCCC(=O)N1CC[C@@H](C)c2ccccc21 275215394 CHTVXEWJCSLCMV-CYBMUJFWSA-N 289.375 3.260 0 50 CGAA O=C(NCCC1CCCC1)c1noc2c1CCCCC2 187649471 IVRRLTSSPWIYFW-UHFFFAOYSA-N 276.380 3.254 0 50 CGAA C[C@H](NC[C@H]1CCC=CO1)c1ccccc1-n1cccn1 188573644 PPNIDRFTOQEJNF-LSDHHAIUSA-N 283.375 3.216 0 50 CGAA CSC[C@H](C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1 190385854 LDGOMXYGGJNRSV-DCAQKATOSA-N 284.425 3.455 0 50 CGAA O=C(CSc1ccccc1)Nc1ccccc1C(=O)O 453640 JCYWXSAPTRGDJO-UHFFFAOYSA-N 287.340 3.116 0 50 CGAA CCCCn1ncc(C)c1NC(=O)Cc1cccc(F)c1 1529184697 CZJHVCYSICNXES-UHFFFAOYSA-N 289.354 3.312 0 50 CGAA COC(=O)c1sccc1NC(=O)/C=C/c1cccs1 434051 BGYQLZWQRYPRQD-SNAWJCMRSA-N 293.369 3.248 0 50 CGAA COc1cc2c(cc1OC)CN(Cc1cccs1)CC2 2811238 CPTBEHARMMXWAR-UHFFFAOYSA-N 289.400 3.324 0 50 CGAA C[C@H]1CN(CCCCOc2ccc(F)cc2)C[C@@H](C)O1 13153559 GQHHYJDZVGBDKK-OKILXGFUSA-N 281.371 3.094 0 50 CGAA Oc1nc(C(Cl)(Cl)Cl)nc2ccccc12 15022553 BFLBZZSGIIUGIX-UHFFFAOYSA-N 263.511 3.162 0 50 CGAA COc1cc(CNCCc2ccc(F)cc2)cc(OC)c1 19642800 GQSUWCHXDFXDSB-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA CC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 35927 FHQFNKXXZZHFGH-UHFFFAOYSA-N 271.291 3.210 0 50 CGAA COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O 111354 IIWWKGJYKXFWRG-UHFFFAOYSA-N 288.143 3.431 0 50 CGAA in-vitro CCCC[C@H](CC)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 215827664 WLLGXSLBOPFWQV-VQJWOFKYSA-N 275.392 3.010 0 50 CGAA in-vitro O=C(NCc1ccc2sccc2c1)[C@@H]1CCC[C@H](O)C1 335862626 VSLKIPGAXDCVQZ-KGLIPLIRSA-N 289.400 3.069 0 50 CGAA CC(C)[C@@H](c1ccccc1)N(C)C(=O)c1cn2c(n1)CCC2 563890129 VDNGOAXSDXPPBU-KRWDZBQOSA-N 297.402 3.299 0 50 CGAA Nc1cc(-c2ccc(C3CCCCC3)cc2)nc(N)n1 236398734 VQYRSNLVPZPFLG-UHFFFAOYSA-N 268.364 3.356 0 50 CGAA CC[C@@H]1CC[C@@H](C(=O)O)N1Cc1cccc2cccnc12 1875283327 NYRJPJWFRZAMKQ-CABCVRRESA-N 284.359 3.062 0 50 CGAA C[C@H](NC(=O)C1CC(F)(F)C1)c1ccc2ccn(C)c2c1 1875308616 ONHRSFPSPGYHJQ-JTQLQIEISA-N 292.329 3.401 0 50 CGAA Cc1cccc(CN[C@@H]2CN(Cc3ccccc3)C[C@H]2C)n1 252512078 MFQLFQSPNIRQRK-DNVCBOLYSA-N 295.430 3.000 0 50 CGAA Cc1ccsc1CN(C)Cc1nnc(C(C)C)o1 336714031 PSFQIBJKIQRIDM-UHFFFAOYSA-N 265.382 3.195 0 50 CGAA C[C@@](O)(CNCc1ccc2c(c1)CCC2)C1CCCC1 2325725445 WUJSVHBNOQOEDZ-GOSISDBHSA-N 273.420 3.206 0 50 CGAA COC[C@@H](C)CC(=O)N(C)Cc1ccc(Cl)cc1F 2325749843 FJNGASFAHCORRN-JTQLQIEISA-N 287.762 3.110 0 50 CGAA NC(=O)c1sc(Cc2ccccc2)nc1-c1ccccc1 2325821502 UILBEYUYFZBXNK-UHFFFAOYSA-N 294.379 3.500 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2ccc(F)cc2)c1 82266 ONGPYRWZKPSGPM-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA CSc1nnc(-c2ccc(Br)cc2)o1 179361 TVIVDLTXYOUTLW-UHFFFAOYSA-N 271.139 3.221 0 50 CGAA O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1 318938 PTKRIJQZPBQGGV-UHFFFAOYSA-N 270.307 3.416 0 50 CGAA Nc1cc2c(cc1Br)-c1ccccc1[C@@H]2O 401245 UOKLBOQEDRSRDJ-ZDUSSCGKSA-N 276.133 3.093 0 50 CGAA CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1066926 BGGICLDHEUSDFV-UHFFFAOYSA-N 297.376 3.348 0 50 CGAA COc1ccc(NC(=O)c2c(C)noc2C)cc1Cl 3533541 DRNYHWVIVRMAKU-UHFFFAOYSA-N 280.711 3.206 0 50 CGAA Cc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)c(C)c1 3865237 YTVBIIWCZUTCRJ-BBWFWOEESA-N 291.435 3.306 0 50 CGAA CC1(C)[C@H](C(=O)Nc2ccccc2)CC[C@@]1(C)C(=O)O 6492313 OUERZMHYXITZFA-LRDDRELGSA-N 275.348 3.152 0 50 CGAA C/C=C(\C)CN1CC[C@@H](c2cc(OC)ccc2OC)C1 65452939 RYLBOMBMOILHHT-BRRGFWCPSA-N 275.392 3.459 0 50 CGAA Cc1ccccc1[C@H](NC(=O)C(C)(F)F)c1ccncc1 67712805 ASHQHEQWOSMHET-CQSZACIVSA-N 290.313 3.251 0 50 CGAA N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1 66354693 LGSNQVMIVAHETM-QZTJIDSGSA-N 266.388 3.003 0 50 CGAA CCCc1cc(C(=O)N2CC=C(c3ccccc3)CC2)[nH]n1 31111338 RAEUSYRMIHFHDM-UHFFFAOYSA-N 295.386 3.292 0 50 CGAA COc1ccc(OCCCCN2CCCCC2)cc1 2494158 FFMQPUSHAXZGPJ-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)NC1CCCCC1 33087328 BDIKLWAUEXPQTC-AWEZNQCLSA-N 291.395 3.471 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2C(=O)N1CCCC2(CC2)C1 335695023 WEEDJZKWTYMLTC-GFCCVEGCSA-N 290.432 3.274 0 50 CGAA CC(C)[C@@H](C(=O)N[C@@H](CO)c1ccccc1)c1ccccc1 479084076 WOHJDEWTKBKTQV-ZWKOTPCHSA-N 297.398 3.276 0 50 CGAA OCc1ccccc1-c1nccc(CCC(F)(F)F)n1 71777272 KVSHDAGDHWMPIQ-UHFFFAOYSA-N 282.265 3.131 0 50 CGAA Fc1cc(Cl)c(I)cc1F 79387454 VCOUCZFUPYEBRY-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA CSc1nc(C(=O)N(C)[C@@H](C)c2ccncc2)cs1 215329540 XRFUDNFXPSYTST-VIFPVBQESA-N 293.417 3.093 0 50 CGAA CC(=O)c1cc(I)ccc1Cl 217457293 QSXGGXJWYFLCEQ-UHFFFAOYSA-N 280.492 3.147 0 50 CGAA Cc1cccc(I)c1Cl 82046509 BMOXOVSKEZCZDG-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA COc1ccc(C(=O)N2CC[C@@H](CC(C)C)C2)cc1F 223365189 VJGVIDMYQJYSSO-LBPRGKRZSA-N 279.355 3.343 0 50 CGAA CC(C)c1cc(CN2C[C@H](Cc3ccccc3)CC2=O)on1 95501162 AAHNPHXICYLQHX-OAHLLOKOSA-N 298.386 3.389 0 50 CGAA CCOC(=O)c1cc(Cl)ccc1Br 95916019 CHGJTXMEAXOJOZ-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA Cc1ccc(OC2CN(c3nc4ccccc4o3)C2)cc1 144974523 GTKQONZUALSRQH-UHFFFAOYSA-N 280.327 3.404 0 50 CGAA Cc1cccc(C)c1OC1CCN(CCCC(=O)O)CC1 299747302 CNMLXRQWRAGOJG-UHFFFAOYSA-N 291.391 3.011 0 50 CGAA C[C@@H](CN(C)Cc1ncccc1C(=O)O)C1CCCCC1 629371548 HYABPIBUTNOSBX-ZDUSSCGKSA-N 290.407 3.428 0 50 CGAA Fc1ccc(-c2csc(CN[C@@H]3CCCOC3)n2)cc1 534642375 ZQGBDDCMCVNEGS-CYBMUJFWSA-N 292.379 3.218 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1ccc(N2CCCCC2)cc1 299766426 DAWIEMWAOBFNNU-MRXNPFEDSA-N 284.403 3.468 0 50 CGAA c1csc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)n1 275586786 PLQOBXJZJWBDGK-CYBMUJFWSA-N 288.420 3.082 0 50 CGAA CCC(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2 408519861 VVFQAMRLEOMLQB-UHFFFAOYSA-N 290.363 3.286 0 50 CGAA C[C@@H](C(=O)N1CCCCCC1)N1CCCC(C)(C)CC1 170639836 PPZAAINAXUHDBQ-HNNXBMFYSA-N 280.456 3.290 0 50 CGAA Cc1nccc(NC(=O)Nc2ccc(O)cc2)c1Cl 170604299 ZGGUCQWTGQFXNH-UHFFFAOYSA-N 277.711 3.393 0 50 CGAA CC[C@@H](C(=O)O)N1CCC(Oc2cc(C)ccc2C)CC1 191412273 RIKQTBDIAXYYHJ-HNNXBMFYSA-N 291.391 3.010 0 50 CGAA Oc1nncc(N2CC[C@H](C3CCCCC3)C2)c1Cl 664326909 BLACFGYGJKUKAD-NSHDSACASA-N 281.787 3.242 0 50 CGAA CN(CCc1nccn1C)Cc1ccccc1C(F)(F)F 1506405463 MKHQBPNONKDLID-UHFFFAOYSA-N 297.324 3.113 0 50 CGAA COc1ccc(/C=C/C(=O)NCCc2ccc(F)cc2)cc1 565837 MCGFDOPXGKOSRS-IZZDOVSWSA-N 299.345 3.206 0 50 CGAA COc1ccccc1CNC(=O)/C=C/c1ccc(F)cc1 452299 LFKPOAKIVVETRG-DHZHZOJOSA-N 285.318 3.164 0 50 CGAA Cc1cc(OCCn2ccnc2)cc(C)c1Cl 433436 VKOVKFWGBYDDOC-UHFFFAOYSA-N 250.729 3.232 0 50 CGAA CC(C)c1nnc(N2CC[C@](O)(C3CCC3)[C@@H](C)C2)s1 220115707 BOZGSWFFGRLXQY-XHDPSFHLSA-N 295.452 3.039 0 50 CGAA CCc1noc([C@@H](C)N2CC[C@@H](c3ccccc3)C2)n1 229202963 ZJCCSZRTWYLARM-TZMCWYRMSA-N 271.364 3.183 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)[C@H]2CC[C@@H](N)C2)cc1C 237902520 XTLSKIRQUHFMDD-BBWFWOEESA-N 286.419 3.094 0 50 CGAA Cc1ccc(CNC[C@H]2CCCc3ccc(C(=O)O)cc32)o1 901879379 NJGSKIKPCVTUGJ-OAHLLOKOSA-N 299.370 3.496 0 50 CGAA COc1cc2ccccc2cc1C(=O)N[C@@H]1C=CCC1 1278586424 XQJZYKODESYLQP-CQSZACIVSA-N 267.328 3.297 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21 858274844 FSNXMNXXQMPEHT-BPLDGKMQSA-N 284.746 3.259 0 50 CGAA O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O 281888081 FOWCNZPWKHNPEW-UHTWSYAYSA-N 297.782 3.089 0 50 CGAA Cc1noc(C)c1CN1CCC(c2ccncc2)CC1 191629848 WAXHCUFOXDVITQ-UHFFFAOYSA-N 271.364 3.066 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=S)Nc1cccnc1 118937 UTOJXXQYAWJSKY-NSHDSACASA-N 269.373 3.230 0 50 CGAA CCOC(=O)[C@@H](c1c[nH]c2ccccc12)C(F)(F)F 3199437 DDAGREBAARLNKZ-LLVKDONJSA-N 271.238 3.377 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 44457 SEUFBHGLOPINDD-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)n2N)cc1 314368 YMCGEFBTFKOSSO-UHFFFAOYSA-N 293.370 3.075 0 50 CGAA COc1ccc(CC(=O)N[C@H](C)c2ccccc2)cc1OC 433184 STZYCYSWRUCCJO-CYBMUJFWSA-N 299.370 3.124 0 50 CGAA biogenic COc1nc(C)ccc1-c1noc(-c2ccc(C)cc2)n1 498625 OHNJDRZTKGHPMJ-UHFFFAOYSA-N 281.315 3.424 0 50 CGAA O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1 1056626 JKTNVICARSIWED-UHFFFAOYSA-N 289.678 3.235 0 50 CGAA Cc1nc(-c2ccn(C(C)(C)C)c2)n(-c2ccncc2)n1 2356147270 OYHIFXBDMFVCOM-UHFFFAOYSA-N 281.363 3.194 0 50 CGAA Cc1nc(-c2ccc(O)c(OC(F)(F)F)c2)ccc1O 2356149343 VVHSORILXZIOAT-UHFFFAOYSA-N 285.221 3.367 0 50 CGAA Cc1cnc(NC(=O)COc2ccc(Cl)c(C)c2)s1 3555904 HGTLLJQEZZYGAE-UHFFFAOYSA-N 296.779 3.431 0 50 CGAA Cc1nc2ccnn2c(N[C@H](C)c2ncsc2C)c1C 2356159409 ZDPHOPZJJJYSGX-SNVBAGLBSA-N 287.392 3.284 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)c2ccccc2)cc1 10461573 AZNDKSCTLMKJGX-UHFFFAOYSA-N 282.343 3.079 0 50 CGAA CC[C@H](C)N(Cc1cccnc1)Cc1nccs1 55060926 JOFVCMUILWYWDD-LBPRGKRZSA-N 261.394 3.339 0 50 CGAA CC/C=C\CC[C@@H]1CC(=O)NCc2nc3ccccn3c21 65488550 MIHDNJWDQUPBMB-DHCBQETCSA-N 283.375 3.184 0 50 CGAA Cc1ccc(-n2nc(C(C)C)nc2Cn2ccnc2)cc1C 65423252 YHFSDOMRRYDLCO-UHFFFAOYSA-N 295.390 3.252 0 50 CGAA c1cc(-c2ccc3c(c2)OCO3)ncc1CN1CCCC1 65491091 LUGNTLWGFCEVPA-UHFFFAOYSA-N 282.343 3.073 0 50 CGAA CCOC1CC(CN2CCSC[C@@H]2c2ccc(C)o2)C1 240454675 FYAZPKSHYCINHN-YMAMQOFZSA-N 295.448 3.493 0 50 CGAA O=C(Cc1ccccc1)c1c[nH]c(C(=O)NC2CCCC2)c1 1406377 HDHCLVUUZQDQQP-UHFFFAOYSA-N 296.370 3.113 0 50 CGAA O=C(c1ccc(Cl)cc1F)N1CCC[C@@H]1[C@@H]1CCCO1 334346453 VZEQOIZHQMEOJF-KGLIPLIRSA-N 297.757 3.263 0 50 CGAA O=C(c1cc(C2CC2)on1)N1C[C@@H]2CCCCCC[C@H]21 241124138 JFXAVAUIZLWAPQ-GXTWGEPZSA-N 274.364 3.347 0 50 CGAA C[C@H]1CCCN(C(=O)c2ccc(Oc3ncccn3)cc2)C1 72437192 LZOUSJKJGTYVQP-ZDUSSCGKSA-N 297.358 3.141 0 50 CGAA C[C@H](Cn1ccnc1-c1ccncc1)N(C)c1ccccc1 77458273 HTJLIBIOVPHUCH-OAHLLOKOSA-N 292.386 3.470 0 50 CGAA C[C@H](NCc1ccccc1CN1CCCC1=O)C1CCC1 177899382 XJALHZGJDDVIEN-AWEZNQCLSA-N 286.419 3.087 0 50 CGAA COC1(c2nc(-c3cc(C)ccn3)no2)CCCCC1 290069449 KBAVHVUADOOAEU-UHFFFAOYSA-N 273.336 3.246 0 50 CGAA O=C(O)CCCCC/C=C\CO[C@@H]1CCCCO1 43763983 MKGQEWYBIRMAEK-ZBKLQPJUSA-N 256.342 3.121 0 50 CGAA C[C@H](C(=O)N(Cc1ccccc1)C1CCCC1)n1cccn1 426691125 CGHOITYXLCBTGD-OAHLLOKOSA-N 297.402 3.416 0 50 CGAA Cc1[nH]nc(C2CC2)c1-c1ccc2c(c1)OCCO2 426628307 PNXQNUJBOGJSJC-UHFFFAOYSA-N 256.305 3.034 0 50 CGAA c1ccc2cc(-c3nc([C@H]4CCOC4)no3)ccc2c1 96165301 BNQMAWAPNCWITJ-AWEZNQCLSA-N 266.300 3.394 0 50 CGAA C[C@H](Cc1cncs1)Nc1ncnc2cccc(F)c12 91943945 MJNZETKVKVGEEH-SECBINFHSA-N 288.351 3.269 0 50 CGAA C[C@H](CN(C)Cc1cc(-c2ccccc2)on1)N1CCCC1 244758119 OSSNDFLDZCSHKE-OAHLLOKOSA-N 299.418 3.258 0 50 CGAA O=C(C[C@H]1C=CCC1)NCc1cnc2ccccc2c1 358498563 CTJXAPGNPJTJAW-ZDUSSCGKSA-N 266.344 3.207 0 50 CGAA C[C@H]([C@@H]1Cc2ccccc21)N(C)c1ncnc2[nH]ccc12 1875267575 RARINMDGOVSSOD-ABAIWWIYSA-N 278.359 3.123 0 50 CGAA COc1ccc(CN(C)C[C@H](C)CN2CCCC2)c(C)c1 952973309 YHPWQELKARVCAC-HNNXBMFYSA-N 290.451 3.167 0 50 CGAA CC[C@H]1CC(=O)C[C@@H](CC)N1C(=O)OC(C)(C)C 39351801 PRRQDRLRMZGMRO-PHIMTYICSA-N 255.358 3.144 0 50 CGAA in-vitro Cc1ncn(Cc2cnc(Cl)cc2Cl)c1C 166007084 HQMDPTDXBXPDQO-UHFFFAOYSA-N 256.136 3.250 0 50 CGAA Cc1ccc2ncnc(NCc3c(C)noc3C)c2c1 194186191 HNPAOHGFWYNCAB-UHFFFAOYSA-N 268.320 3.155 0 50 CGAA CCOc1ccc(C=O)cc1OCc1ccccc1 333562 RCAIUHIZBAOWJF-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA Cc1ccc([C@H](C(=O)O)N2C[C@H]3CC=CC[C@H]3C2)cc1 1506420997 CXRCWDMLIKBWJU-OWCLPIDISA-N 271.360 3.019 0 50 CGAA CCCCCNC(=O)c1ccccc1Br 5418637 RCKFKZXUGXJCQK-UHFFFAOYSA-N 270.170 3.369 0 50 CGAA CC(C)(C)NCc1cccc(Oc2ncccn2)c1 12381491 CPARHEZVDAJPSI-UHFFFAOYSA-N 257.337 3.157 0 50 CGAA CC(=O)N(CC(=O)Nc1cc(C)ccc1C)c1ccccc1 13945421 FYWUUBTUECKOGD-UHFFFAOYSA-N 296.370 3.295 0 50 CGAA COc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12 14179799 FDJICWNQNZLNRC-UHFFFAOYSA-N 297.314 3.101 0 50 CGAA O=[S@@](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2 4174090 TYQKDUAHRRBOPB-ZWMYRTKRSA-N 281.465 3.495 0 50 CGAA O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccs1 4725222 LANVUHYOQYXNBV-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA c1nc2cc(N[C@H]3CCOC34CCOCC4)ccc2s1 926276974 NVUQWGBYGGICKQ-AWEZNQCLSA-N 290.388 3.046 0 50 CGAA CC(C)c1ccc(-c2ccc(C(=O)NC3COC3)nc2)cc1 854170829 ZXPJBUIBGDRUFI-UHFFFAOYSA-N 296.370 3.001 0 50 CGAA C[C@@H](Cn1ccnc1)NCc1ccccc1C(C)(F)F 2325773816 HURABMAJFNXLCB-LBPRGKRZSA-N 279.334 3.173 0 50 CGAA CCN(Cc1cncs1)[C@@H]1CCCc2cccnc21 225529021 XZZLZERNQAGOLN-CQSZACIVSA-N 273.405 3.438 0 50 CGAA Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(N)=O 35651 PAYDXGFFWMVMEB-UHFFFAOYSA-N 288.372 3.025 0 50 CGAA Cc1cc(C)n2nc(SCc3cccc(F)c3)nc2n1 217158 HGRLRWBPOWAKKC-UHFFFAOYSA-N 288.351 3.173 0 50 CGAA COc1ccc(CCNC(=O)c2cc3ccccc3o2)cc1 247795 IZBPEKIYUZFDGU-UHFFFAOYSA-N 295.338 3.414 0 50 CGAA Cc1ccc(NC(=O)NCc2cccnc2)c(C)c1 395443 JUYAYMPYIDSDQV-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA COC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C 1053687 CJFNZHRFCHFPMX-UHFFFAOYSA-N 273.336 3.035 0 50 CGAA O=C1S[C@H](Nc2ccccc2)C(=O)N1c1ccccc1 1199652 MCGAMZZHXQZYHB-ZDUSSCGKSA-N 284.340 3.325 0 50 CGAA CCCOC(=O)c1ccc(NC(=O)CC(C)C)cc1 2083800 MDQMEBFAOQRSBN-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA COC[C@@H](C)NC(=O)/C(=C/c1ccccc1)c1ccccc1 2830975 KLNOZAVSQGRWSJ-COYFKBPASA-N 295.382 3.378 0 50 CGAA Cc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)c(C)c1 2838485 PWKPIIZUYTVOCN-AWEZNQCLSA-N 296.370 3.119 0 50 CGAA CN(C(=O)c1cc(-c2ccccc2O)on1)c1ccccc1 3908544 XQNINTDADPZVOR-UHFFFAOYSA-N 294.310 3.324 0 50 CGAA Cc1cc(C(=O)Nc2ccc(C)c(Cl)c2)no1 7653725 WVFZWHFSNQSOES-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA CCCCN(Cc1ccccc1F)C(=O)c1cccnn1 55414633 OKTPLGRQBPUIRQ-UHFFFAOYSA-N 287.338 3.058 0 50 CGAA C[C@H]1CN(CCCCN[C@H]2CCCC2(C)C)C[C@@H](C)O1 221893613 XALMIQUSRCSBKI-XHSDSOJGSA-N 282.472 3.044 0 50 CGAA C[C@H](c1nc2ccccc2n1C)[C@@H](O)c1ccccc1 22033396 HMEZYABKIAKNDW-BLLLJJGKSA-N 266.344 3.410 0 50 CGAA C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2O 21991695 MEHHPFQKXOUFFV-MHORFTMASA-N 270.372 3.329 0 50 CGAA CCCc1c(C)nc(Nc2ccc(OCC)cc2)[nH]c1=O 9939356 CQDWZQBLXVCKQH-UHFFFAOYSA-N 287.363 3.173 0 50 CGAA O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccccc1F 115106046 VXPYYNRSQSBMDE-AWEZNQCLSA-N 298.361 3.225 0 50 CGAA CCc1nc(C)cc(N2CCC[C@@H](c3n[nH]cc3CC)C2)n1 67641371 RJADNZKDIZTYLK-CQSZACIVSA-N 299.422 3.017 0 50 CGAA Cc1nc(-c2cccc(Cl)c2)c(C(=O)O)s1 26891777 QUEKDZOAFACIFE-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA NC(=O)[C@H](c1ccccc1)N1CCC[C@H]1c1ccsc1 247754074 UZFZUXBOOWTFJR-GJZGRUSLSA-N 286.400 3.112 0 50 CGAA Cc1cncc(C(=O)NCc2cc(F)c(Cl)cc2F)c1 345586679 XCVWPKWQHNNCCP-UHFFFAOYSA-N 296.704 3.252 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1 22780259 VOGCNQLBDQVMQQ-SJORKVTESA-N 294.354 3.387 0 50 CGAA COc1cc2c(cc1-c1nccn1C(C)C)OCCCO2 67955019 OZLXBMRXCAGKHO-UHFFFAOYSA-N 288.347 3.301 0 50 CGAA C[C@H](C(=O)Nc1ccncc1F)c1c(F)cccc1F 123218807 KYTTWHMXIHSHJE-QMMMGPOBSA-N 280.249 3.241 0 50 CGAA C[C@@H](CC(F)(F)F)NCCc1cnn(-c2ccccc2)c1 65371945 MIORVDZESQHQKC-LBPRGKRZSA-N 297.324 3.345 0 50 CGAA COc1nc2ccccc2cc1-c1cnc(C)c(C)n1 215265892 LOQZUNPDAFSZJC-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA CCCc1ccc(CN2CCC(c3ccn[nH]3)CC2)o1 216350306 IOSUSKRCGFKZGD-UHFFFAOYSA-N 273.380 3.335 0 50 CGAA Cc1cc(F)cc(-c2cc(C(=O)NC(C)C)ccn2)c1 214975274 XUPOTIKLQSXSHJ-UHFFFAOYSA-N 272.323 3.334 0 50 CGAA COc1cc(-c2nc(C)nc(C)c2C)cc(OC)c1OC 215931494 GGSBKBAQWCTFQI-UHFFFAOYSA-N 288.347 3.095 0 50 CGAA C[C@H](C(=O)N1CCCC[C@H]1CCC(=O)O)c1cccs1 237406071 CGGDLLAOTAHCPL-RYUDHWBXSA-N 295.404 3.098 0 50 CGAA Cn1nccc1[C@H]1CCCCN1c1nc2ccccc2o1 281886096 OIUJEJJTHRKTAL-CQSZACIVSA-N 282.347 3.293 0 50 CGAA CC[C@H](N[C@H]1CCN2CCC[C@@H]2C1)c1ccc(OC)cc1 130176100 APUITFHRYSJQFN-JZXOWHBKSA-N 288.435 3.363 0 50 CGAA CCOc1cccc(CNC(=O)Cc2cccs2)c1 48377399 MVYNCOVGKSBPBE-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA CC1(C)CN(C(=O)c2cncc(F)c2)C[C@H]1c1ccccc1 336142493 HPBOLKUMKMHTTN-INIZCTEOSA-N 298.361 3.487 0 50 CGAA C[C@H](NCCc1ccc2[nH]ccc2c1)[C@@]1(C)CCCO1 239762115 CKVPOQIRZSLGGB-SUMWQHHRSA-N 272.392 3.258 0 50 CGAA O[C@@](Cc1ccccc1)(CN1CCCC1)c1ccccc1 96027130 SBHQFACFWZTPNT-IBGZPJMESA-N 281.399 3.213 0 50 CGAA Cc1nc(C)c(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)o1 245466346 RCZVEQYMRUBSAC-OASPWFOLSA-N 262.353 3.085 0 50 CGAA CC1(C)[C@H]2CC[C@@H](OC(=O)C(=O)c3ccccc3)[C@H]1C2 257357642 PDPSLTJXVYCWHQ-BFHYXJOUSA-N 272.344 3.237 0 50 CGAA CCOC(=O)c1sc2ccc(Cl)cc2c1N 126054435 HNIVAVDDKBZBSV-UHFFFAOYSA-N 255.726 3.314 0 50 CGAA C[C@@H](NC(=O)c1cc(C2CC2)no1)C1=CCCCC1 820723405 VUNSRVXRTKKCJT-SNVBAGLBSA-N 260.337 3.171 0 50 CGAA COc1cccc2c(=O)n(C[C@H]3CC34CCCCC4)cnc12 584900183 UPQXGTRJMYHCOE-CYBMUJFWSA-N 298.386 3.376 0 50 CGAA CCc1nn(C)cc1-c1cc(Cl)ccc1OC 952863992 XLBHMITVFMBLSB-UHFFFAOYSA-N 250.729 3.312 0 50 CGAA COc1ccncc1NC(=O)c1ccc(F)c(Cl)c1F 185766122 HCSQRMFNJNRCBI-UHFFFAOYSA-N 298.676 3.274 0 50 CGAA O=C(O)[C@H](c1cccnc1)N1CCC[C@H](C2CCC2)CC1 634697430 JMWGTTJUBJDXKI-HOCLYGCPSA-N 288.391 3.110 0 50 CGAA Fc1ccc([C@H]2CCN2CCc2ccccn2)cc1 244735076 NSSSYJAJARIFBC-MRXNPFEDSA-N 256.324 3.210 0 50 CGAA O=C(Cn1cnc2ccccc21)Nc1ccc(Cl)cc1 422511 YJHPKHVOZBXEDY-UHFFFAOYSA-N 285.734 3.328 0 50 CGAA CCc1ccc(CN(C)CC[C@@H]2CCCCO2)o1 215240623 HNGQCACYSCHIDV-AWEZNQCLSA-N 251.370 3.233 0 50 CGAA Cc1cc2c(Nc3ccc(O)cc3)ncnc2s1 4931971 WEKQMPHSEGOSDZ-UHFFFAOYSA-N 257.318 3.449 0 50 CGAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccccc1)C2 1704343043 IPUXKAOBXWFQNG-WBVHZDCISA-N 273.376 3.108 0 50 CGAA CC[C@@]12C[C@@H]1CN(C(=O)c1cc(Cl)ccc1OC)C2 1772814438 ZGINZELQNVXCAX-BMIGLBTASA-N 279.767 3.221 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)N1CCC[C@@H](C)C1 13745221 BUWFBBFXKVQUGD-ZBFHGGJFSA-N 275.392 3.411 0 50 CGAA O=C1CSC(Nc2ccc(-c3ccccc3)cc2)=N1 18217723 JFKRQKHPWGDSRQ-UHFFFAOYSA-N 268.341 3.395 0 50 CGAA c1ccc(CCCN2CCC[C@H](NCc3ccco3)C2)cc1 19771112 VGWBPGXNMWBIFN-SFHVURJKSA-N 298.430 3.466 0 50 CGAA Cc1cc(N2CC[C@H](O)[C@@H](C)C2)c2ccc(F)c(F)c2n1 225410182 XVOODFNSDPXNSC-XPTSAGLGSA-N 292.329 3.029 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)cc1F)c1cn[nH]c1 343752205 ZIGWNMHXMVIALZ-UHFFFAOYSA-N 295.317 3.146 0 50 CGAA CC(=O)c1ccc(NC(=O)Cc2ccccc2C)cc1 14562003 DOIOOOBXCNPFHS-UHFFFAOYSA-N 267.328 3.379 0 50 CGAA Cc1ccc2nc([C@@H]3CCCN3Cc3nncs3)[nH]c2c1 930486643 NJWSUFRJBQNWDF-ZDUSSCGKSA-N 299.403 3.060 0 50 CGAA C[C@@H]1C[C@H](C(=O)O)CCN1Cc1cc2ccccc2o1 235364245 CXAAHNSVWOVUPC-DGCLKSJQSA-N 273.332 3.118 0 50 CGAA C=Cn1nccc1CNc1ccc([C@H]2CCOC2)cc1 1775991888 NWJJGWVXSDYDIA-AWEZNQCLSA-N 269.348 3.100 0 50 CGAA C1CCC(N2CCC(N[C@H]3CCC34CCC4)CC2)C1 334460614 NNRGFIJJWCLKTI-INIZCTEOSA-N 262.441 3.316 0 50 CGAA c1sc([C@@H]2CN3CCC[C@H]3CO2)nc1C1CCCC1 336031221 ARNALCCVUTYDHN-JSGCOSHPSA-N 278.421 3.336 0 50 CGAA CCOc1ccc(NC(=S)c2ccncc2)cc1 309230 KXPCXZBZOXMXDP-UHFFFAOYSA-N 258.346 3.268 0 50 CGAA CC(C)c1occc1C(=O)NC[C@]12CCCN[C@@H]1CCC2 2325795094 DQTSXIOMTAUJPS-PBHICJAKSA-N 290.407 3.055 0 50 CGAA C[C@@H](NCCCn1ccnc1)C(C)(C)c1ccccc1 151112324 JEQRGGNGXASFJV-OAHLLOKOSA-N 271.408 3.229 0 50 CGAA CCc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 87248 HHBHXLPAPVRWAB-MRVPVSSYSA-N 272.377 3.026 0 50 CGAA COC(=O)c1c(NC(=O)C(C)C)sc2c1CCCC2 115757 SERHVXGMVRPBHI-UHFFFAOYSA-N 281.377 3.008 0 50 CGAA Cc1ccc(C)c(NS(=O)(=O)Cc2ccccc2)c1 182920 DEIKVVRBJJLBGP-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA OC[C@@H]1CCCN1C1CCC(c2ccccc2)CC1 212227 UOCRZXZJFPXUEA-JCYILVPMSA-N 259.393 3.170 0 50 CGAA CCSc1cnn(-c2ccccc2)c(=O)c1SCC 247300 RHIIWOOAQBPGAP-UHFFFAOYSA-N 292.429 3.457 0 50 CGAA CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cccnc1 268695 SMPFNDUXAATSKY-UHFFFAOYSA-N 297.358 3.319 0 50 CGAA CCCC(=O)c1cc2cc(Cl)ccc2oc1=O 424230 IEQKRTNXPIAPGF-UHFFFAOYSA-N 250.681 3.429 0 50 CGAA Cc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1 529566 SCUWNHICBGVUTG-UHFFFAOYSA-N 282.328 3.421 0 50 CGAA Cc1ccc2nc(C3(c4ccccc4)CCNCC3)cn2c1 2356136717 GWSDUWIVHIAVDQ-UHFFFAOYSA-N 291.398 3.312 0 50 CGAA Cc1ccccc1N1C(=O)CC2(CCCC2)CC1=O 2233003 TWBJBARSLAZSQF-UHFFFAOYSA-N 257.333 3.209 0 50 CGAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)CCC(=O)O)cc1 2769961 ABXQLXPCAHMEGS-NEPJUHHUSA-N 277.364 3.242 0 50 CGAA CCOCc1nnc(NC(=O)CCC2CCCCC2)s1 2847002 FFVBUTIYOWORIZ-UHFFFAOYSA-N 297.424 3.374 0 50 CGAA CCCCN(CCCC)C(=O)[C@@H]1CC=CC[C@H]1C(=O)O 2948191 KRKZCYPTRWNCDV-ZIAGYGMSSA-N 281.396 3.082 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2ccccc2F)c1 4539246 PMTIODSIFDFATO-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA COc1cccc(NC(=O)Cc2cccc(C)c2)c1 6698368 NUWCWBUTUQLLJV-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(c1ccccc1)N2 6703762 YQCKWJOKZYXMJV-WBMJQRKESA-N 273.380 3.263 0 50 CGAA CCCCN(CCCC)C(=O)[C@H]1CCc2nc(C)[nH]c2C1 220571591 JEESPTVCSHCZHR-AWEZNQCLSA-N 291.439 3.252 0 50 CGAA Cc1ccsc1CN(Cc1nccn1C)CC(C)C 55309082 SGPGJPKHZIPUCE-UHFFFAOYSA-N 277.437 3.448 0 50 CGAA O=C1Nc2ccccc2/C1=C/NCc1ccccc1Cl 100523058 JKUVHRMKCSSSQZ-RAXLEYEMSA-N 284.746 3.423 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CC1=CCCCC1 251024209 FNUDMAVJUJVWOB-ZNMIVQPWSA-N 291.391 3.121 0 50 CGAA O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1 359762 YSSBJODGIYRAMI-SJORKVTESA-N 259.393 3.170 0 50 CGAA biogenic,in-man CCCN(CC1CC1)C(=O)Nc1ccc2c(c1)OCCO2 1386708 BRHSIPGNZOVYBV-UHFFFAOYSA-N 290.363 3.112 0 50 CGAA Cc1cc(CN2CCCC[C@@H]2CCc2ccccn2)on1 215954886 XGRJZAZAWMYZTP-MRXNPFEDSA-N 285.391 3.365 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1CNCc1csc(C2CC2)n1 328631455 QZAQYHZCVZGWOE-TZMCWYRMSA-N 280.437 3.171 0 50 CGAA CCN(CC=C(C)C)C[C@H]1COc2ccccc2O1 253392628 NCUJVEJVQJVTSK-AWEZNQCLSA-N 261.365 3.115 0 50 CGAA CN(C)Cc1ccc(-c2ccc(F)c(C(=O)O)c2)cc1 32561764 ZRZCAWZHKBUAJL-UHFFFAOYSA-N 273.307 3.253 0 50 CGAA CC1(NC(=O)c2csc3ccccc23)CCOCC1 130585358 NKLUGLZLFQPQOR-UHFFFAOYSA-N 275.373 3.200 0 50 CGAA O=C(c1ccoc1C1CC1)N1CC[C@H](O)c2ccccc2C1 369707354 SAOKZKVSVLPOBJ-INIZCTEOSA-N 297.354 3.237 0 50 CGAA CCN(Cc1ccc2[nH]ccc2c1)Cc1ccnn1CC 242389220 ZVHDVNLPKLWQCR-UHFFFAOYSA-N 282.391 3.406 0 50 CGAA CS(=O)(=O)c1cccc(-c2csc(C3CCC3)n2)c1 283818293 DYJFABKYRINNNG-UHFFFAOYSA-N 293.413 3.481 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC[C@@H]1C[C@H]1C[C@H]2CC[C@H]1C2 339177134 NVRAASJZWHEWAE-LJIGWXMPSA-N 299.418 3.326 0 50 CGAA Cc1c(-c2nc([C@@H]3CCOC3)no2)n(C)c2ccccc12 96139167 KJUQYFHXPVKAMU-LLVKDONJSA-N 283.331 3.041 0 50 CGAA CCc1cc(CN2CCC[C@](CO)(CC=C(C)C)C2)on1 91830799 ZBXIFSYBZQCSCS-KRWDZBQOSA-N 292.423 3.168 0 50 CGAA Nc1ccc(SC[C@@H]2CCCN3CCCC[C@@H]23)nc1 252548834 QMPGMNYEHWSANV-JSGCOSHPSA-N 277.437 3.020 0 50 CGAA Cc1oc2ccccc2c1CNC(=O)c1cc(C2CC2)[nH]n1 184035940 RZXBFJBTKMQHSW-UHFFFAOYSA-N 295.342 3.272 0 50 CGAA CC1=CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)O)cc3cc21 253495425 DFVCUWMWTINGCJ-UHFFFAOYSA-N 299.326 3.123 0 50 CGAA O=C(O)C1CC(c2ncc(C(F)(F)F)cc2Cl)C1 263640039 UPBCPVJXAZLFAT-UHFFFAOYSA-N 279.645 3.332 0 50 CGAA CCn1ccnc1[C@H]1OCC[C@@H]1NC/C=C/c1ccccc1 275627780 SCRKOZIIINAVTN-ICHOQEBTSA-N 297.402 3.036 0 50 CGAA Cc1cc(CN(C)C)cc(NC(=O)c2cccc(O)c2)c1 170593572 XTOBAVFAZGBHME-UHFFFAOYSA-N 284.359 3.015 0 50 CGAA Cc1nnc(N(C)CC[C@H](C)N2CCCC2)c2ccccc12 1529195924 QUVYURJVJKZIJI-AWEZNQCLSA-N 298.434 3.249 0 50 CGAA c1ccc2nn(C34CC5CC(CC(C5)C3)C4)nc2c1 5777454 DIMHRINAHRHUMT-UHFFFAOYSA-N 253.349 3.357 0 50 CGAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cnccn1 12380975 CBKSBQXAQLPNPI-GFCCVEGCSA-N 299.374 3.180 0 50 CGAA O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1 238657 RYDHSPJJPLZJMX-MDZDMXLPSA-N 267.284 3.037 0 50 CGAA in-vitro CC1(C)C[C@H](NCc2nc3ccccc3o2)C(C)(C)O1 132573742 YSIIFTKVEBOYJF-ZDUSSCGKSA-N 274.364 3.264 0 50 CGAA Cc1ccc(NC(=O)c2c[nH]cc2C2CC2)c(C)n1 934501824 KFMJSZVZNYOHKK-UHFFFAOYSA-N 255.321 3.156 0 50 CGAA Cc1cccc2c1[C@H](NCc1csc(N(C)C)n1)CC2 863983450 IFFRAXAOLZUVGB-CQSZACIVSA-N 287.432 3.295 0 50 CGAA CN1C(=O)CCC[C@H]1c1nc(-c2ccccc2Cl)no1 1875281008 KVQLJGGPIBKXHZ-NSHDSACASA-N 291.738 3.073 0 50 CGAA Cc1nc(-c2cccc(NCc3cc(C)n(C)n3)c2)[nH]c1C 1875284072 NROWACNHWYARDJ-UHFFFAOYSA-N 295.390 3.348 0 50 CGAA c1ccc2cc(OC[C@H]3C[N@@]3CC3CC3)ccc2c1 1875379074 MRELQWREGBNTSI-SJLPKXTDSA-N 253.345 3.313 0 50 CGAA O=C(c1nccc(F)c1Cl)c1nccc(F)c1Cl 2325874907 ASEVDXYLVVFAGT-UHFFFAOYSA-N 289.068 3.293 0 50 CGAA c1ccc2[nH]c(CN(c3ccncn3)C3CC3)cc2c1 2325784159 DUCMVZKFFRJVIJ-UHFFFAOYSA-N 264.332 3.127 0 50 CGAA Cc1cc(C)c(NC(=O)CCN2CCCCC2)c(C)c1 50029 ZRWRTDKZHRRSPJ-UHFFFAOYSA-N 274.408 3.426 0 50 CGAA COc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1 203626 ATEZXOSCMVUDMR-UHFFFAOYSA-N 274.316 3.270 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)N1C[C@H](C)O[C@@H](C)C1 397056 XWUKLQJCWHSCJW-QWRGUYRKSA-N 282.771 3.290 0 50 CGAA O=C(Nc1ncccn1)Nc1cccc(Cl)c1Cl 401877 OZCQDWCGCLCPAH-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA CC[C@H](C(=O)Nc1ccc(CC(=O)O)cc1)c1ccccc1 527800 AZXSGBRXFNAKHI-INIZCTEOSA-N 297.354 3.446 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 806930 QHKZHPLCNDBAQP-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA CCC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1 2238081 HBZPNOOQJXGFBR-UHFFFAOYSA-N 295.298 3.114 0 50 CGAA COc1ccc(-c2ccc(O)c(C)n2)c2cccnc12 2356148930 AJTLIIXSQGZTPV-UHFFFAOYSA-N 266.300 3.319 0 50 CGAA O=C(CCC(=O)Nc1ccccc1)Nc1ccccc1 2507936 NOEOAZMRAXYIEK-UHFFFAOYSA-N 268.316 3.044 0 50 CGAA CC(C)(C)c1ccc(-c2csc(N)c2C(N)=O)cc1 2584887 ZMPBJLLTFXHYEU-UHFFFAOYSA-N 274.389 3.394 0 50 CGAA Cn1cc(CNC(=O)Nc2ccc(Cl)c(Cl)c2)cn1 2762846 XYHNQZSDOVGSNW-UHFFFAOYSA-N 299.161 3.049 0 50 CGAA COc1ccc2c(c1)OC[C@H](c1ccccc1)C2=O 3130959 JVMWFGYBGRWDEO-CQSZACIVSA-N 254.285 3.054 0 50 CGAA C[C@H]([C@@H](O)c1ccc2c(c1)CCCC2)N1CCCCC1 3684569 RUELEOXXLSELNB-RDTXWAMCSA-N 273.420 3.473 0 50 CGAA CC(=O)NCCOc1ccc2oc3ccccc3c2c1 4197693 KHUMSUXHXOPPMG-UHFFFAOYSA-N 269.300 3.101 0 50 CGAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1 4321848 HIMFTDSGLWYLKA-UHFFFAOYSA-N 255.361 3.385 0 50 CGAA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cccc(O)c2)c1 6746443 NDBRTTOXZHRQGQ-CYBMUJFWSA-N 285.343 3.415 0 50 CGAA O=C1C[C@H](Sc2ccccc2)C(=O)N1c1ccccc1 100567125 FILZZALMJXSZOK-AWEZNQCLSA-N 283.352 3.111 0 50 CGAA CC(C)CNc1ccccc1C(=O)N1C[C@H](C)O[C@H](C)C1 55168635 QGXQMDKDQFFXND-OKILXGFUSA-N 290.407 3.004 0 50 CGAA CNC(=O)CCc1ccc(NC(=O)Nc2ccccc2)cc1 66197220 AGAKNVRTKYOVOF-UHFFFAOYSA-N 297.358 3.009 0 50 CGAA CCc1noc([C@H](C)N[C@H](C)Cc2ccc(C)cc2)n1 20908712 CROOVDAOKHVUTH-OLZOCXBDSA-N 273.380 3.222 0 50 CGAA CCc1cc(-c2cccc(-c3cc[nH]n3)c2)nc(N(C)C)n1 23541503 HMOAFXKGOKZVDT-UHFFFAOYSA-N 293.374 3.162 0 50 CGAA Cc1n[nH]c(C)c1CCN(C)C(=O)c1cc2ccccc2o1 20615811 HOZKELNYYPHLJK-UHFFFAOYSA-N 297.358 3.087 0 50 CGAA NC[C@H]1Cc2cc(F)cc(-c3cnc4ccccc4c3)c2O1 67678129 LWNMFLXZULQSHT-OAHLLOKOSA-N 294.329 3.303 0 50 CGAA CCc1nnc(S)n1-c1cccc(Cl)c1C 6395615 BAWUVIMBQZGJSS-UHFFFAOYSA-N 253.758 3.080 0 50 CGAA CS[C@@H](C)CCN(C)Cc1cc(C(C)C)no1 215960450 DUWYJEOMWSSOEP-NSHDSACASA-N 256.415 3.371 0 50 CGAA O=C(Nc1ccncc1F)[C@H]1CSc2ccccc21 123072960 VMXDWJPORMQUPJ-JTQLQIEISA-N 274.320 3.049 0 50 CGAA C=CC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1 213271863 UVUZQJRWOUMCKM-SFHVURJKSA-N 263.340 3.347 0 50 CGAA c1ccc(-c2nccn2C[C@H]2OCCc3ccccc32)nc1 71749286 GKKWGJPCSBGIDB-QGZVFWFLSA-N 291.354 3.259 0 50 CGAA C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC[C@H](O)C1 42465291 RQZYSOXLIQYOMC-RISCZKNCSA-N 287.325 3.093 0 50 CGAA FC(F)(F)c1cccc(CN2CC(N3CCCCC3)C2)c1 97436772 WPSMJYNETQPGOA-UHFFFAOYSA-N 298.352 3.376 0 50 CGAA CC1=C(C)C(=O)N(CCc2c(C)[nH]c3c(C)cccc23)C1=O 334163102 LPCNOGSUEGRNBE-UHFFFAOYSA-N 296.370 3.032 0 50 CGAA Cc1ccc(C2=CN(O)[C@H]3CCCC[C@H]3[N+]2=O)cc1 334157205 CPFJHVGOGWKMMI-UONOGXRCSA-N 259.329 3.088 0 50 CGAA CCn1ccc2cc(-c3nc([C@H]4CCOC4)no3)ccc21 96162372 OPZZSJOPVVJZQU-ZDUSSCGKSA-N 283.331 3.215 0 50 CGAA C[C@H]1CCCC[C@H]1Nc1ccc2nnc(C(F)F)n2n1 268451080 ISEVQMJXRAHVNK-DTWKUNHWSA-N 281.310 3.053 0 50 CGAA CC[C@H]1CCCCN1Cc1n[nH]c(Cc2cccs2)n1 822718143 YCWNVTSFOXRTJJ-LBPRGKRZSA-N 290.436 3.222 0 50 CGAA C[C@@H](CC(F)(F)F)NCc1nc2ccc(F)cc2[nH]1 584903022 CCCTUTOGGDOWAW-ZETCQYMHSA-N 275.249 3.133 0 50 CGAA O=C(O)[C@@H](c1ccccc1)N1CC[C@@H](Cc2ccccc2)C1 573498442 FHLUNGVEQYPHEM-FUHWJXTLSA-N 295.382 3.377 0 50 CGAA C[C@H]1CC(NCc2sccc2Cl)C[C@H](C)O1 193199443 JMVPNOZEBIXYQU-IUCAKERBSA-N 259.802 3.447 0 50 CGAA FC(F)[C@@H]1CN(Cc2ccccc2C2CC2)CCO1 585080692 JVYYQJHZGDCFBL-AWEZNQCLSA-N 267.319 3.030 0 50 CGAA O=C(O)CCCN1CCSC[C@H]1c1ccc(Cl)cc1 116411283 TUGKWIALJYOPET-ZDUSSCGKSA-N 299.823 3.295 0 50 CGAA COc1ccc(C[C@H](C)NCc2ccco2)cc1OC 12383607 TXBKOBBGYWRGEG-LBPRGKRZSA-N 275.348 3.018 0 50 CGAA CCCC[C@@]1(C(=O)O)CC(C)=C(C)C[C@@H]1C(=O)O 5009704 MUJBLAUONXKVPM-BXUZGUMPSA-N 254.326 3.079 0 50 CGAA COc1ccc(NC(=O)c2sc(C)nc2C)c(OC)c1 5183486 PUJNWLBOEFSSJN-UHFFFAOYSA-N 292.360 3.029 0 50 CGAA Cc1ccc2oc(C(=O)NCC3CCOCC3)c(C)c2c1 11838413 WAUDWMKNRYNKBY-UHFFFAOYSA-N 287.359 3.206 0 50 CGAA CCCC(=O)Nc1nnc(-c2cccc(OCC)c2)s1 13551557 UMXXIEZTKSYGJI-UHFFFAOYSA-N 291.376 3.342 0 50 CGAA CN1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 19359751 USMHBGAJRBLMKH-UHFFFAOYSA-N 296.414 3.013 0 50 CGAA CSc1ccc(CCN2CCC(C(C)(C)O)CC2)cc1 19774584 IDRNJULAZTVWBX-UHFFFAOYSA-N 293.476 3.434 0 50 CGAA Cn1cc(CN2CCCC[C@H]2CCc2cccs2)cn1 19842225 JCOYDMXAJOSYHJ-HNNXBMFYSA-N 289.448 3.469 0 50 CGAA Cc1ccc2c(=O)n([C@@H](C)Cc3cccc(C)n3)cnc2c1 200586070 NTDKBUPUAKFWPE-AWEZNQCLSA-N 293.370 3.212 0 50 CGAA CO/C(=C(/C)c1ccccc1)n1nnc2ccccc21 5282326 GGCINYXIJOBRLR-VBKFSLOCSA-N 265.316 3.423 0 50 CGAA N=C(O)N1CCC[C@@H]1C[C@@H]1CCCc2ccccc21 328588737 NVRSDAGRKMYBFB-UONOGXRCSA-N 258.365 3.454 0 50 CGAA FC(F)Oc1ccccc1CN1CCO[C@H]2CCCC[C@@H]21 613451087 MEZBYRIGBZYSRO-ZFWWWQNUSA-N 297.345 3.431 0 50 CGAA CC(C)(C)[C@H](NCc1c(Cl)oc2ccccc12)C(N)=O 621268047 ZOQZEZSGDDNOTR-GFCCVEGCSA-N 294.782 3.076 0 50 CGAA COc1ccccc1-c1noc(CCCc2ncc(C)o2)n1 351072041 HRRQJRSVOVWIDG-UHFFFAOYSA-N 299.330 3.217 0 50 CGAA N[C@@H](c1ccccc1)c1ccccc1Br 20391310 SPVWGVSMLZCEQX-ZDUSSCGKSA-N 262.150 3.497 0 50 CGAA in-vitro Cc1cnc(CN[C@@H](c2ncccc2C)C(C)(C)C)nc1 934290339 DTESBANRUYIOBZ-INIZCTEOSA-N 284.407 3.365 0 50 CGAA Clc1cnc(N2CCCC2)c(Br)c1 40456710 WHPFBMNHSUDQCA-UHFFFAOYSA-N 261.550 3.098 0 50 CGAA in-vitro CCOc1ccc(CN2CC[C@H](N(CC)CC)C2)cc1 174299073 BOUQWKOODASGBM-INIZCTEOSA-N 276.424 3.001 0 50 CGAA Cc1cc(=O)oc2c(C)c(O)c(C(=O)c3ccccc3)cc12 449393 IZRUFTOBKOCOTR-UHFFFAOYSA-N 294.306 3.346 0 50 CGAA CO[C@@H]1CC[C@H]1CC(=O)Nc1ccc(OCC2CC2)cc1 2325804464 QSWQGDNYVFKNCU-XJKSGUPXSA-N 289.375 3.229 0 50 CGAA Cc1cnc(-c2ccccc2NC(=O)c2cnsc2)[nH]1 2325862636 AQWULAVDTRLKPU-UHFFFAOYSA-N 284.344 3.094 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 51442 GAYGDDGJUCZGBU-RYUDHWBXSA-N 295.766 3.478 0 50 CGAA COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 130227 OJCPTZMTRMJDRI-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA Cc1cccc(NC(=O)c2cc3ccc(O)cc3oc2=O)c1 368140 OYSHJIQVSHODFC-UHFFFAOYSA-N 295.294 3.059 0 50 CGAA Cc1c(Cl)cccc1-n1nnnc1-c1cccs1 411303 GYALLDBEEZAHIB-UHFFFAOYSA-N 276.752 3.353 0 50 CGAA Cc1ccccc1N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 441939 LXRKHSCGMSSWTL-NWDGAFQWSA-N 275.735 3.017 0 50 CGAA c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1 618170 LSSBBZHFZAWAQL-UHFFFAOYSA-N 281.315 3.149 0 50 CGAA CCCCOCCCNC(=O)CCSc1ccccc1 2877067 CCWYJMYYRAADIG-UHFFFAOYSA-N 295.448 3.492 0 50 CGAA Cc1cccc(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1 4108068 LGPDJCYYDDYYIY-ZDUSSCGKSA-N 294.354 3.373 0 50 CGAA Cc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1 4112113 OSBXCVRRQPHWLF-UHFFFAOYSA-N 289.385 3.133 0 50 CGAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccncc1 4749670 IZRZVLGYXROWNE-UHFFFAOYSA-N 295.386 3.320 0 50 CGAA Clc1cc2c(nn1)-c1cc(Br)ccc1C2 306862803 HQVYSLQPTPIZRF-UHFFFAOYSA-N 281.540 3.464 0 50 CGAA C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1 9212278 PTGXAUBQBSGPKF-SPYBWZPUSA-N 299.414 3.425 0 50 CGAA world CC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C 22607340 VYCCHUHPKDQOGK-UHFFFAOYSA-N 269.279 3.046 0 50 CGAA COC1([C@@H](C)NC[C@@H](CCO)c2ccccc2)CCCC1 421829381 HSCIZTNQKBXRGL-NVXWUHKLSA-N 291.435 3.090 0 50 CGAA CNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 4073704 AYQJYTPOTCIKIA-UHFFFAOYSA-N 296.197 3.449 0 50 CGAA COC(=O)c1cccc(Oc2cccc(Cl)n2)c1 4105075 VUSHPYUBWZHZGG-UHFFFAOYSA-N 263.680 3.314 0 50 CGAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1 4243779 KINFFVOVDYZUSF-UHFFFAOYSA-N 271.103 3.170 0 50 CGAA c1ccc(Cc2noc([C@H]3COc4ccccc4O3)n2)cc1 32541265 UUCVLLKKSBFWKX-OAHLLOKOSA-N 294.310 3.173 0 50 CGAA CCc1ccc([C@H]2CC(=O)Nc3c2c(O)nn3C(C)C)cc1 72117308 VSRQDDDSJVLMFC-CYBMUJFWSA-N 299.374 3.206 0 50 CGAA CN(CCCNC(=O)c1cccn1C1CC1)c1ccccc1 180009205 JUQRJCTUTFBOBQ-UHFFFAOYSA-N 297.402 3.079 0 50 CGAA COc1c(F)cc(CN(C)Cc2ncccc2C)cc1F 215275153 XCVFUOGGLJDHKQ-UHFFFAOYSA-N 292.329 3.309 0 50 CGAA Cn1nc(C(F)(F)F)c2cc(Br)ccc21 211176715 DYNSPTCEBYUTFL-UHFFFAOYSA-N 279.059 3.355 0 50 CGAA CCC(=O)N1CCC(c2cccc(Cl)c2)CC1 280286649 RYJDUPIZDXSWMN-UHFFFAOYSA-N 251.757 3.456 0 50 CGAA O=C(C[C@@H]1CCOC1)N(Cc1ccc2[nH]ccc2c1)C1CC1 426712749 NHIGDBMFHXPJRJ-AWEZNQCLSA-N 298.386 3.086 0 50 CGAA CC[C@H](NC(=O)c1ccn(C)c1C)c1cccs1 195134488 ZUBWLMSUHXKRAA-LBPRGKRZSA-N 262.378 3.276 0 50 CGAA Cc1n[nH]c(SCc2ccc(C(C)(C)C)cc2)nc1=O 95399206 OWQLGYRXBLHQQG-UHFFFAOYSA-N 289.404 3.063 0 50 CGAA Cc1ccc(C2=CN(O)[C@@H]3CCCC[C@H]3[N+]2=O)cc1 334157206 CPFJHVGOGWKMMI-ZIAGYGMSSA-N 259.329 3.088 0 50 CGAA COc1ccc(/C=C/Oc2ccc(O)cc2)c(OC)c1 601147054 FNOZOQILOWGXBB-MDZDMXLPSA-N 272.300 3.459 0 50 CGAA CCOc1cccc(OC2CN(C(=O)OC(C)(C)C)C2)c1 601014583 ZYLOYDFQUXIVBO-UHFFFAOYSA-N 293.363 3.083 0 50 CGAA Cc1ccc(NC(=O)NCC[C@H]2CCCOC2)cc1C 299757745 AVZRXLJUBDXDEN-CQSZACIVSA-N 276.380 3.242 0 50 CGAA Cc1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1 299802809 QIKTZQMENUGFQQ-ZNMIVQPWSA-N 269.348 3.071 0 50 CGAA COC(C)(C)CCNC(=O)c1cc(F)cc(Cl)c1 584889295 NBUZVMJPOIXULR-UHFFFAOYSA-N 273.735 3.024 0 50 CGAA Cc1noc(C)c1CN1C[C@@H]2CCN(c3ccccc3)[C@H]2C1 685945171 LMTGWBHEPMICMK-YJBOKZPZSA-N 297.402 3.002 0 50 CGAA COC(=O)c1ccc(C(F)(F)F)cc1SC 71790837 GCTSLTMJLUIOGD-UHFFFAOYSA-N 250.241 3.214 0 50 CGAA in-vitro C1CCC2(CC1)C[C@@H](N[C@@H]1CCCSC1)CCO2 167469691 XSBWOHONZAQMMA-UONOGXRCSA-N 269.454 3.354 0 50 CGAA Cc1nn(C[C@H](O)c2cccc(Cl)c2)c(C)c1C 170089531 BFAFIKFQHZJURD-AWEZNQCLSA-N 264.756 3.195 0 50 CGAA O=Cc1c(F)cc(Br)cc1C(F)(F)F 575687688 LSAGTHOKBIROJV-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA CCc1nn(C)cc1N[C@H](C)c1ccc(F)c(O)c1 1616035116 RKPKDEHTWQTEGF-SECBINFHSA-N 263.316 3.000 0 50 CGAA S=C(NCCc1ccccc1)NC1CCCCCC1 307328 ZDJIVOYTTMIHIB-UHFFFAOYSA-N 276.449 3.416 0 50 CGAA CCCO[C@H](C)CNC(=O)C(C)(C)Nc1ccc(C)cc1 1506427349 VYOCFFSDFCNTHH-CQSZACIVSA-N 292.423 3.117 0 50 CGAA Cc1cc(Br)c2[nH]c(C)c(CCN)c2c1 1235013 MSHOCEJRLMCUTN-UHFFFAOYSA-N 267.170 3.048 0 50 CGAA in-vitro COC(=O)c1cc2sc(C)c(Br)c2[nH]1 117299295 XPUYKWCGGQXQOC-UHFFFAOYSA-N 274.139 3.087 0 50 CGAA Cc1cccc(-c2ccc(CN3C[C@H]4C[C@@H](O)[C@H]4C3)cc2)c1 1772708244 GYTOZLOQKRXRQO-HSALFYBXSA-N 293.410 3.475 0 50 CGAA Cc1ccc(CC(=O)NCCc2ccccc2)cc1C 13677894 JCCBOJWNZWGXJM-UHFFFAOYSA-N 267.372 3.205 0 50 CGAA CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1 19635112 VGEWHDGUJPVHPM-UHFFFAOYSA-N 294.442 3.456 0 50 CGAA CCc1ccc(-c2nccn2CC[C@@H]2CCCOC2)nc1 1857674497 KWSLSTMIYAYGJH-HNNXBMFYSA-N 285.391 3.324 0 50 CGAA c1nc(-c2ccc(-c3cn[nH]c3)cc2)c2cc[nH]c2n1 1875247464 WLQVCERPKGADHF-UHFFFAOYSA-N 261.288 3.015 0 50 CGAA Cc1cc(CN[C@H]2CCN(c3cccc(Cl)c3)C2)no1 459425903 MPOYZFCEQLFHPB-ZDUSSCGKSA-N 291.782 3.005 0 50 CGAA Cc1ccnc([C@H](C)N[C@@H](C)Cc2cccc(O)c2)c1 353515240 HVDJEDQZSJKHDI-KBPBESRZSA-N 270.376 3.377 0 50 CGAA COCC(C)(C)CC(=O)Nc1c(C)[nH]c2ccccc12 1875270394 DFJXAQDGKJHCNR-UHFFFAOYSA-N 274.364 3.478 0 50 CGAA c1ccc(C[N@]2C[C@H]2COc2ccc3cnccc3c2)cc1 1875379166 NYWRJTGPNMDFRS-GHTZIAJQSA-N 290.366 3.498 0 50 CGAA CC(C)N1CCN(Cc2cccc3ccccc23)CC1 19853954 WBQGMNBUYLVWFE-UHFFFAOYSA-N 268.404 3.366 0 50 CGAA C1CCC(CN2CCC[C@H](NCC3CC3)C2)CC1 32537386 RAJCJEZPONMBKK-INIZCTEOSA-N 250.430 3.031 0 50 CGAA COc1cccc(Oc2c[nH]nc2-c2ccc(O)cc2O)c1 18042786 ILZQDBWJWMOSJD-UHFFFAOYSA-N 298.298 3.289 0 50 CGAA O=C(c1ccc(N2CCCC2)cc1)N1C[C@H]2CCC[C@H]1C2 2325808212 GGOZNTBLQDCFKW-YOEHRIQHSA-N 284.403 3.301 0 50 CGAA CC(C)C[C@@H](C)CNC(=O)c1cc(C(C)(C)C)nn1C 2325873390 FWIYIGHUVHIRGZ-GFCCVEGCSA-N 279.428 3.130 0 50 CGAA Cc1ccc(-c2cccc([C@H](O)Cn3ccnc3)c2)o1 2325880008 PWRFHHKNSBXIIX-OAHLLOKOSA-N 268.316 3.185 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1 30641 VKMDWPJTPMOCEL-NSHDSACASA-N 259.280 3.232 0 50 CGAA O=c1c2ccccc2nc(-c2ccco2)n1-c1ccncc1 340826 DNTSJCHDVKIHRK-UHFFFAOYSA-N 289.294 3.041 0 50 CGAA COc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1 394723 CBKGNZGFDXQOEV-UHFFFAOYSA-N 262.692 3.285 0 50 CGAA Sc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1 2485026 QNMAMRQMXGVQAA-UHFFFAOYSA-N 288.763 3.271 0 50 CGAA Cc1ccccc1C(=O)c1cnn(-c2ccc(F)cc2)c1N 2522157 QHBSBCFGNMCMIY-UHFFFAOYSA-N 295.317 3.133 0 50 CGAA O=C(O)CCCCCc1ccc(CCCC(=O)O)cc1 3137353 YSBISDWPXPAAPC-UHFFFAOYSA-N 278.348 3.281 0 50 CGAA CC(=O)Oc1ccccc1C(=O)N1[C@H](C)CCC[C@H]1C 4841670 IVCMMOYEBOUQOM-VXGBXAGGSA-N 275.348 3.015 0 50 CGAA COc1ccc([C@H](C)NC(=O)C2CCCCC2)cc1OC 6741876 SNXIRGYIQNQSFR-LBPRGKRZSA-N 291.391 3.461 0 50 CGAA Fc1ccccc1CN1CCN(c2ccccc2F)CC1 55543245 WUTNYCPBPMXUGA-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA CS[C@@H]1CC[C@H](N[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)C1 245289685 DLQYWZAKCHXTPJ-MEBFFEOJSA-N 269.454 3.064 0 50 CGAA CCCn1ccnc1CN1CCC(c2ccncc2)CC1 67541336 JBTAPWAZKKNCGT-UHFFFAOYSA-N 284.407 3.068 0 50 CGAA C1=CC[C@H](c2cn(Cc3ccc4c(c3)CCCO4)nn2)CC1 67447314 XOIXLVNRBZOCPI-HNNXBMFYSA-N 295.386 3.475 0 50 CGAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1cccc(Cl)c1 22078171 UIDOWRBIAMSYNI-DOMZBBRYSA-N 264.800 3.009 0 50 CGAA COc1ccccc1-c1cc(C(F)(F)F)n2nccc2n1 2771024 OFZSFOAZEKDTON-UHFFFAOYSA-N 293.248 3.424 0 50 CGAA COCCOC(=O)N1CCCC[C@H]1CCc1cccs1 72134488 AHJMPKRXGFDQIX-ZDUSSCGKSA-N 297.420 3.318 0 50 CGAA Cc1nc2ccccc2cc1C(=O)N[C@@H]1CCOC(C)(C)C1 153923810 AVZQFAFMGOLVGG-CQSZACIVSA-N 298.386 3.231 0 50 CGAA CN(Cc1ccc(CCC(C)(C)O)cc1)C1CCOCC1 72480856 NVACEOUAYLHDIQ-UHFFFAOYSA-N 291.435 3.001 0 50 CGAA COC(=O)c1c(O)c2cc(OC)ccc2n1-c1ccccc1 39426176 CQVGHRNBLPXJBR-UHFFFAOYSA-N 297.310 3.131 0 50 CGAA Cc1oc(-c2ccccc2)nc1CCNC(=O)[C@H](C)C1CC1 360130883 QJBQZFVKTWQTMG-GFCCVEGCSA-N 298.386 3.355 0 50 CGAA COc1c(Cl)cc(Cl)cc1CN1CC[C@@H](OC)C1 216092433 UCITZMOZIQKPBJ-LLVKDONJSA-N 290.190 3.223 0 50 CGAA CN(C[C@H]1CCCN1C)C(=O)c1ccc(-c2ccco2)cc1 215603088 JQUIHTRLKUGPRP-MRXNPFEDSA-N 298.386 3.113 0 50 CGAA N[C@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1 216225727 HQERUFKAUZWTIM-ZDUSSCGKSA-N 264.438 3.329 0 50 CGAA c1nc(C2CC2)c(CNC[C@H]2CCOC3(CCC3)C2)s1 449474630 DFUASPLTCLKKRV-LBPRGKRZSA-N 292.448 3.459 0 50 CGAA CCCN(C(=O)c1cccc(CCC(C)(C)O)c1)C1CC1 72457340 AIBYORCIVGXGOB-UHFFFAOYSA-N 289.419 3.405 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)C(C)C)cc1OCC 49940313 CJRFAZATIIHVMQ-GFCCVEGCSA-N 279.380 3.317 0 50 CGAA Cc1ncsc1CCC(=O)NCC[C@@H]1C[C@@H]2C=C[C@H]1C2 82091893 IRCDSZAOTPFOGM-HZSPNIEDSA-N 290.432 3.103 0 50 CGAA CCCc1nc(NC[C@@H]2CCOc3ccccc3C2)no1 97713640 SEBGWSMPBPMXBG-GFCCVEGCSA-N 287.363 3.075 0 50 CGAA CC(C)(C)/C=C/c1cc(C(=O)N2CCCC2)ccn1 96132273 ZRJVQVZRIHLYKX-SOFGYWHQSA-N 258.365 3.377 0 50 CGAA COCC1(N(C)C(=O)Nc2cc(F)ccc2Cl)CC1 96149809 HTJMYQGKRITKNI-UHFFFAOYSA-N 286.734 3.122 0 50 CGAA CC[C@H]1CCCN(C(=O)c2cc(C(C)C)on2)CC1 179676393 WOKACHWGWFGMPQ-LBPRGKRZSA-N 264.369 3.450 0 50 CGAA Cc1ccc(CNc2nnc(CCOc3ccccc3)o2)o1 181979310 QEWIXSMTVAVTOV-UHFFFAOYSA-N 299.330 3.205 0 50 CGAA Cc1n[nH]c(C2CC2)c1C(=O)N[C@H](c1ccccn1)C(C)C 299798148 QUYAVGDMUBTKOF-HNNXBMFYSA-N 298.390 3.118 0 50 CGAA O=C(Nc1cccc(F)c1)[C@@H]1COc2cc(F)ccc2C1 1351774795 BHMFFODDNLSJDJ-NSHDSACASA-N 289.281 3.155 0 50 CGAA CN(C)c1cccnc1NC(=O)CCCSC(C)(C)C 170595034 BOZKNTSTHWMWNN-UHFFFAOYSA-N 295.452 3.398 0 50 CGAA CC[C@H](Nc1ncnc2nc(N)ccc12)c1cccs1 170604219 ATFTYJXKGQEDJJ-JTQLQIEISA-N 285.376 3.232 0 50 CGAA O=C(Nc1nc2c(Cl)cccc2s1)[C@H]1CCCCO1 192169613 LGYAOLAGSMYZIG-SECBINFHSA-N 296.779 3.457 0 50 CGAA CC(C)(C)C1CCC(N2CCC[C@H](CO)C2)CC1 757085 UPGAKBQSTUYKIB-NFOMZHRRSA-N 253.430 3.296 0 50 CGAA CC[C@H](NC1CCN(Cc2ccco2)CC1)c1cccnc1 1506405217 MBKXKUSBFDJGMF-SFHVURJKSA-N 299.418 3.380 0 50 CGAA O=C(Nc1cc(Cl)ccc1C(=O)O)c1cccs1 267325 ZMIWMDASNXKBEN-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA in-vitro Cc1cc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)no1 1775980080 SPQCXVZUQRHSII-JYBOHDQNSA-N 270.336 3.090 0 50 CGAA Cc1ccc(-c2cc(=O)[nH]c(NCc3ccccc3)n2)cc1 5014231 HSPOJRLBEBITSC-UHFFFAOYSA-N 291.354 3.357 0 50 CGAA CCCCN1C(=O)CC[C@@H]1CCNCc1ccc(F)cc1 12035586 VWTHJIVEELCZNU-MRXNPFEDSA-N 292.398 3.097 0 50 CGAA Cc1cc(C)cc(OCCOCCN2CCCCC2)c1 16666907 ZHMRICDOPIOJCB-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA O=C1N/C(=C/c2ccco2)C(=O)N1c1cccc(Cl)c1 4472414 AFKMWPMOZYVTFI-XYOKQWHBSA-N 288.690 3.030 0 50 CGAA CC(C)[C@H](O)[C@@H](N[C@H]1COC2(CCC2)C1)c1ccccc1 658288535 VLYYESWPIWCQRQ-IKGGRYGDSA-N 289.419 3.046 0 50 CGAA C=CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)sc21 820437442 JFDQSVFIPPLUGR-GFCCVEGCSA-N 284.384 3.490 0 50 CGAA CC(C)CCOc1ccc([C@H](C)NCCC(=O)O)cc1 833484051 KFQWPNKNCCUEKD-ZDUSSCGKSA-N 279.380 3.237 0 50 CGAA c1cc(-c2nc([C@@H]3CCCNC3)no2)ccc1OC1CCC1 842669557 PFFKRHXYXIHJEQ-CYBMUJFWSA-N 299.374 3.135 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C(=O)O)CC2)c(C)s1 1875287355 GSANQAWHWPGJML-VXGBXAGGSA-N 295.404 3.128 0 50 CGAA Cc1ccccc1[C@@H](CF)NC(=O)c1ocnc1C(F)F 1875296480 ZDMKCOGHYSWLKC-SNVBAGLBSA-N 298.264 3.361 0 50 CGAA C=CC(=O)N(CC[C@@H]1CCCO1)Cc1cc(Cl)cs1 1875376158 NNTIDCSGQZKJER-LBPRGKRZSA-N 299.823 3.485 0 50 CGAA CN(C(=O)c1cccc(-c2ccncc2)c1)c1ccccn1 1875340879 WWSREFAFBGBFHA-UHFFFAOYSA-N 289.338 3.420 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1 119680 ACZCCNWVCRQVLB-KBPBESRZSA-N 299.370 3.340 0 50 CGAA O=C(Nc1cccc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O 372240 IASQCMHOTKBIGQ-NWDGAFQWSA-N 281.739 3.170 0 50 CGAA CCOC(=O)c1ccc(NC(=O)OCc2ccco2)cc1 399650 SSRXRGQDEDOVOL-UHFFFAOYSA-N 289.287 3.205 0 50 CGAA CCCc1cc(=O)oc2cc(OC(C)=O)c(Cl)cc12 435238 XKWOVUOBWQYYMB-UHFFFAOYSA-N 280.707 3.324 0 50 CGAA CC1(C)CN=C(NCc2ccccc2Cl)S1 529071 KVHCSYLFCIVZLQ-UHFFFAOYSA-N 254.786 3.311 0 50 CGAA COc1cccc(C=O)c1OC(=O)c1ccc(C)cc1 566017 CZAVVCFDQYSYKP-UHFFFAOYSA-N 270.284 3.035 0 50 CGAA CCOc1ccc(-c2nc(C)sc2CC(=O)O)cc1 1059572 FXTGTVRWXMMDNV-UHFFFAOYSA-N 277.345 3.144 0 50 CGAA COC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1 2526735 BOPGURALGGUNMA-UHFFFAOYSA-N 265.671 3.328 0 50 CGAA COc1ccc([C@H](C)NC(=O)[C@H](C)Oc2ccccc2)cc1 6730853 JDPSFDZTYQAKRT-KBPBESRZSA-N 299.370 3.340 0 50 CGAA C[C@H](NC(=O)N1CC[C@@H]([C@H](C)O)C1)[C@@H](C)C1CCCCC1 221800044 DASHEWAIGFZBDP-ORIJERBGSA-N 296.455 3.004 0 50 CGAA CN1CCC(N(C)Cc2ccc(C(F)(F)F)cc2)CC1 2811179 ITLZPMWDOBMQAY-UHFFFAOYSA-N 286.341 3.231 0 50 CGAA OC1(CN(Cc2ccccc2)Cc2ccccc2)CC1 21984799 QILKRCMMHALAJX-UHFFFAOYSA-N 267.372 3.214 0 50 CGAA NC[C@H]1Cc2cccc(-c3ccnc4ccccc34)c2O1 67880525 NMXAOQKCSGQNGN-CYBMUJFWSA-N 276.339 3.164 0 50 CGAA CNC(=O)Cc1ccc(/C=C/c2ccccc2)cc1 67847334 ZZICNRUXTFFYBS-BQYQJAHWSA-N 251.329 3.146 0 50 CGAA CCC[C@@H]1C=CCN1C(=O)CC1CCN(CCC)CC1 65470196 LLMVYDOCBYKKCI-MRXNPFEDSA-N 278.440 3.066 0 50 CGAA COc1cc2c(cc1CN(C)Cc1ccccn1)CCC2 215366258 CIISUWMVGXZHAR-UHFFFAOYSA-N 282.387 3.211 0 50 CGAA C[C@@H](Nc1nc(C(F)(F)F)ns1)c1ccncc1 228773766 LBGJULWVEBRCKW-ZCFIWIBFSA-N 274.271 3.125 0 50 CGAA OCCCc1nc2ccccc2n1-c1ccc2[nH]ccc2c1 67604058 CRRSCHGEZXQLNH-UHFFFAOYSA-N 291.354 3.432 0 50 CGAA Cc1ccsc1C(=O)N[C@H](C)c1ccc2c(c1)OCO2 375001 YUWFAUYKYBSXMY-SNVBAGLBSA-N 289.356 3.276 0 50 CGAA CCCCn1ncc(NC(=O)c2conc2C2CC2)c1C 355172681 XKSIFVPTDPJETI-UHFFFAOYSA-N 288.351 3.109 0 50 CGAA CN(C)C(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1 330913751 RZJSWRRDGRYICI-UHFFFAOYSA-N 287.363 3.027 0 50 CGAA CC(C)(C)O[C@@H]1[C@]23CC=CC[C@]2(CCCC3)CS1(=O)=O 45027845 KVJQYCVUANPZOA-CWRNSKLLSA-N 298.448 3.453 0 50 CGAA Cc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)nn1C 426528120 WJBSZFBTJNJEAZ-CYBMUJFWSA-N 284.407 3.337 0 50 CGAA c1ccc2c(c1)OC[C@@H](CCc1ncnc3sccc13)O2 222904492 SUMNIFUSJKMHQU-LLVKDONJSA-N 298.367 3.464 0 50 CGAA Cc1cc(N)c(C(=O)N[C@@H](C)c2ccccc2)cc1F 238856577 WHVGFGXOGFYUAX-NSHDSACASA-N 272.323 3.207 0 50 CGAA Cc1cc(C[C@@H](C)N[C@@H]2CCCc3ccc(O)cc32)n[nH]1 291222888 NOJQGEGIIUVAAW-PIGZYNQJSA-N 285.391 3.022 0 50 CGAA CCc1ccccc1NC(=O)CCN1CCC(F)CC1 252505506 VSARVQOOVOEPAA-UHFFFAOYSA-N 278.371 3.012 0 50 CGAA O=C(N[C@@H]1C[C@@H]1c1cccc(F)c1)c1cccn1C1CC1 181077440 FWHXZONEIACCTA-HUUCEWRRSA-N 284.334 3.248 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N1CCCC2(CC2)C1 185468443 YVTZTTLGVVYXQG-UHFFFAOYSA-N 292.810 3.468 0 50 CGAA Cc1ccncc1C(=O)OCC(=O)c1cc2ccccc2o1 785882556 CQMSKYPDQNFXBY-UHFFFAOYSA-N 295.294 3.176 0 50 CGAA Fc1cc(-c2cnc3cccnn23)c2ncccc2c1 1506416176 URTRFGXYBKLURI-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA CC(C)Oc1ccc(C(=O)N2[C@H](C)CCC2(C)C)nc1 335172887 FTSDNFNGSHOMLR-GFCCVEGCSA-N 276.380 3.272 0 50 CGAA COc1ccc(OCCN(C)C2CCCCC2)cc1 4978579 HQFGGPVZDGGAQZ-UHFFFAOYSA-N 263.381 3.339 0 50 CGAA Clc1cc(CN2C[C@@H]3CCCCC[C@H]32)ccn1 230173250 HWCKTTLPUILFQT-QWHCGFSZSA-N 250.773 3.500 0 50 CGAA COC(=O)[C@H](C(C)=O)C1c2ccccc2Oc2ccccc21 5495660 GRDYUEJHWUIHTC-MRXNPFEDSA-N 296.322 3.302 0 50 CGAA COc1ccc(CN2CCC[C@H](CO)C2)c2ccccc12 5526798 KQFNLCMGBYCEDA-AWEZNQCLSA-N 285.387 3.053 0 50 CGAA CCc1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1 11730512 ZXPKUIKUNGWPRR-UHFFFAOYSA-N 299.355 3.256 0 50 CGAA CCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2C)sc(C)c1CC 13327615 QBAIJCLABUFRMV-GZMMTYOYSA-N 295.404 3.390 0 50 CGAA C[C@@H](CCn1cccn1)NCCCn1ccc2ccccc21 158544891 RUCRNLZRSLNFJS-INIZCTEOSA-N 296.418 3.296 0 50 CGAA O=C(O)c1cccc(-c2cc3ccccc3oc2=O)c1 198479 UGDDIMJKYOAQNT-UHFFFAOYSA-N 266.252 3.158 0 50 CGAA in-vitro O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 3863442 ITEKNGVGEQERLK-UWVGGRQHSA-N 297.713 3.085 0 50 CGAA COc1ccc(C[C@H](C)NCc2ccccc2)cc1 4775006 CVGPWMGXKOKNFD-AWEZNQCLSA-N 255.361 3.416 0 50 CGAA in-vitro CC1=CC[C@H]2CN(Cc3ccc(-c4cc[nH]n4)o3)C[C@H]2C1 247844570 RRLMTQPPCZUDDR-UONOGXRCSA-N 283.375 3.458 0 50 CGAA CC(C)(C)CC[C@@H](CO)NC(=O)[C@@H]1CCCC(F)(F)C1 252491727 LRPZPMUDBQQJSI-NEPJUHHUSA-N 291.382 3.115 0 50 CGAA C=CC(=O)N1CCC[C@]2(CCCc3ccccc32)C1 848979569 RHLKRHFMRWMORQ-QGZVFWFLSA-N 255.361 3.069 0 50 CGAA CCc1sc(C(=O)N2CCc3cc(F)cnc32)cc1C 1133064690 RXJGSIBMBXXWNC-UHFFFAOYSA-N 290.363 3.356 0 50 CGAA CCc1nc(CN2CCC[C@H]2c2nc(C)c(C)[nH]2)cs1 952880285 JSWGIZZUBYKGLA-ZDUSSCGKSA-N 290.436 3.383 0 50 CGAA CC(C)c1cncc(NCc2ccnc(N(C)C)c2)c1 1875284137 OAXLKTBWOBFGJQ-UHFFFAOYSA-N 270.380 3.278 0 50 CGAA COc1ccc(-c2ccc(CNC3CC3)cc2)cn1 44272285 QMHDZOFYZYGZDU-UHFFFAOYSA-N 254.333 3.009 0 50 CGAA CSc1nc2ccccc2c2nc(-c3cccnc3)nn12 9419872 MEUKTDRFTXENMQ-UHFFFAOYSA-N 293.355 3.061 0 50 CGAA CC(=O)c1sccc1OC[C@]1(C)CSC(C)=N1 2325803199 XDDSRSOGHIHSLZ-GFCCVEGCSA-N 269.391 3.253 0 50 CGAA CCOc1ccc(-c2cn(-c3ccc(O)cc3)nn2)cc1F 2325839651 ADHQVDFSQUFCAU-UHFFFAOYSA-N 299.305 3.178 0 50 CGAA O=S(=O)(c1ccccc1-c1ccccc1)N1CC[C@@H]2C[C@@H]21 2325870475 YWJGDHOBKFWUFM-ZBFHGGJFSA-N 299.395 3.137 0 50 CGAA Cc1ccc(C(=O)Nc2nccs2)cc1Br 45870 POFXQQVEZCEPMC-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA COc1ccc([C@@H]2SCC(=O)N2c2ccccc2)cc1 193213 NHKLTJRRDBPZND-INIZCTEOSA-N 285.368 3.474 0 50 CGAA CCCN(CCO)Cc1ccc(Cl)cc1Cl 278803 CNZWNCCDXNLWRC-UHFFFAOYSA-N 262.180 3.198 0 50 CGAA O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 286466 UHVKLYDBKWHXJN-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)N(C(C)C)C(C)C 579849 GPEODIMPFOUTFM-OAHLLOKOSA-N 263.381 3.489 0 50 CGAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1cccc2cnccc12 2356164087 DZXSHBMEKDEKGT-FVQHAEBGSA-N 282.387 3.113 0 50 CGAA CCOC(=O)c1nc(NCCc2ccccc2)sc1C 3356987 PWMKNXQNIPVSRQ-UHFFFAOYSA-N 290.388 3.283 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@H](CN3CCCC3)O2)[C@H](C)C1 4094085 FTLAMGAOAHIHBM-BQJWPVKWSA-N 279.424 3.062 0 50 CGAA CCn1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 4386017 CNUJRNCBFUTGBX-LBPRGKRZSA-N 285.391 3.171 0 50 CGAA Cc1ccccc1CC(=O)N[C@@H](C)c1ccccc1 6698214 JDHMDEXNIOJOIX-AWEZNQCLSA-N 253.345 3.415 0 50 CGAA OCCc1nc2ccccc2n1C/C=C/c1ccccc1 8786090 BWDPBUFLLJQDNK-RMKNXTFCSA-N 278.355 3.285 0 50 CGAA CCOC(=O)[C@H](C)[C@@H](C)N[C@H](C)c1c(F)cccc1F 225462823 WPZFNHLQWOVUMX-GMTAPVOTSA-N 285.334 3.203 0 50 CGAA Fc1c(Cl)cccc1-c1noc(C2CCOCC2)n1 225604960 OCGSQTSCCAOKIU-UHFFFAOYSA-N 282.702 3.423 0 50 CGAA CCn1cncc1CNC1(c2ccc(F)cc2F)CCC1 417956335 DWLGWIUFUIMGGF-UHFFFAOYSA-N 291.345 3.350 0 50 CGAA COc1cccc(-c2cc(O)n(-c3ccc(F)cc3)n2)c1 100072282 PXGRJLJRBOKCET-UHFFFAOYSA-N 284.290 3.393 0 50 CGAA Cc1cccnc1C[C@H](C)N[C@@H](C)c1nc(C(C)C)no1 20455992 NKDNGRPRIYOTSF-STQMWFEESA-N 288.395 3.178 0 50 CGAA COc1ccccc1CCCNC1CSCCSC1 67434781 PSDOUFMZKHUBTA-UHFFFAOYSA-N 297.489 3.066 0 50 CGAA CON(C)C(=O)Nc1ccc(Br)c(Cl)c1 900696 NLYNUTMZTCLNOO-UHFFFAOYSA-N 293.548 3.128 0 50 CGAA biogenic,in-vitro Cc1ccc(OCC(=O)NCc2cccs2)cc1C 2789116 WYNNABIFUYEBAT-UHFFFAOYSA-N 275.373 3.060 0 50 CGAA Cc1cccc(C)c1-n1nnnc1C1(N(C)C)CCCCC1 39776943 COJOMOYECMBGIM-UHFFFAOYSA-N 299.422 3.000 0 50 CGAA Cc1ccc(-c2noc([C@H]3CCCCO3)n2)cc1F 151653261 VVHKUOZEQBGWQE-GFCCVEGCSA-N 262.284 3.426 0 50 CGAA C[C@H](c1nc2ccccc2o1)N1[C@H]2CC[C@H]1CC(O)=NC2 329247048 RMQINKZJOKRFRZ-WOPDTQHZSA-N 285.347 3.082 0 50 CGAA Cc1cnc(C(=O)N2CCCC[C@H]2c2cccc(F)c2)[nH]1 216222286 GSDXCJGOYUMYJE-AWEZNQCLSA-N 287.338 3.225 0 50 CGAA COc1cccc([C@H]2CCN2Cc2ccc(N(C)C)nc2)c1 215709796 LUSQRAKJRWODOP-QGZVFWFLSA-N 297.402 3.103 0 50 CGAA O=C([C@@H]1CC[C@H]2CCCC[C@H]2C1)N1CC(OC(F)F)C1 437585275 AUHBTLHUAVLYBO-GRYCIOLGSA-N 287.350 3.043 0 50 CGAA CCN(CC)[C@H]1CCN([C@H]2CCCc3ccccc32)C1=O 367066754 KOPFUCISRRHUBD-IRXDYDNUSA-N 286.419 3.007 0 50 CGAA CC(C)OP(=O)(OC(C)C)[C@@H](O)c1cccnc1 38139238 RFWLYDUBEUBCCA-GFCCVEGCSA-N 273.269 3.116 0 50 CGAA CN(Cc1cccnc1)Cc1cnc(-c2cccs2)nc1 215694766 UEDPDVLOUYCCLO-UHFFFAOYSA-N 296.399 3.232 0 50 CGAA Cc1[nH]cnc1CN1CCCC[C@@H]1CCc1ccccn1 216427155 IGCRKPBXEYZZCB-MRXNPFEDSA-N 284.407 3.100 0 50 CGAA CC1(C)CC(=O)Nc2cc(Br)ccc21 85221241 XNONCRQWDVQJRP-UHFFFAOYSA-N 254.127 3.069 0 50 CGAA CCc1nn(C)cc1NC(=O)c1cccc(Cl)c1C 225627569 BSXFDQKGYQEHHJ-UHFFFAOYSA-N 277.755 3.197 0 50 CGAA CC(C)=CC[C@@]1(C(=O)O)CCCN(Cc2ccccn2)C1 91616313 GUPXUVUKKJJQID-KRWDZBQOSA-N 288.391 3.105 0 50 CGAA CC(C)(C)CC(C)(C)NC(=O)c1ncoc1C1CC1 293075580 NMDAUXVWSAENEL-UHFFFAOYSA-N 264.369 3.497 0 50 CGAA C[C@@H](C(=O)N(C)Cc1cc2ccccc2s1)n1cccn1 584896628 JWQNSWFKRQKHJO-LBPRGKRZSA-N 299.399 3.317 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(C)ccc(C)c12 675081472 DFYMCEHJHWYAEW-UHFFFAOYSA-N 263.724 3.221 0 50 CGAA O=C(NCc1nc2ccc(Cl)cc2[nH]1)[C@H]1CC=CCC1 599345166 JQFJIXOTSCRMNO-JTQLQIEISA-N 289.766 3.189 0 50 CGAA COc1ccc2c(C)cc(Br)nc2c1 82788564 PUMJMPPJYQXQRV-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA in-vitro Cc1ccc(F)c(C(=O)N2CCS[C@H](C)CC2)c1 170612935 HXXRMVORIDXFOO-LLVKDONJSA-N 267.369 3.102 0 50 CGAA O=C(Nc1ccc2scnc2c1)c1[nH]nc2c1CCCC2 170633136 ZNACEDVJEXNFAH-UHFFFAOYSA-N 298.371 3.151 0 50 CGAA Cc1cc(O)nc([C@H](C)N[C@H](C)c2cc(C)oc2C)n1 192780769 KWAKTZCFLODZMO-MNOVXSKESA-N 275.352 3.112 0 50 CGAA CC[C@@H](Nc1cccc(Oc2ccccn2)c1)C(=O)OC 192854327 RAQUMQCFSCIPJH-CQSZACIVSA-N 286.331 3.237 0 50 CGAA C[C@@H](C1CC1)N(C(=O)c1ccc2cccnc2n1)C1CC1 585100495 YXONYROOASJIEK-NSHDSACASA-N 281.359 3.033 0 50 CGAA CCOc1ccc(-c2ccoc2C(=O)O)cc1OCC 567292452 QSAXCOQMPZHLFY-UHFFFAOYSA-N 276.288 3.442 0 50 CGAA CC(C)(NC(=O)c1cnc(C2CC2)nc1)c1cccs1 571392567 VAXDAWILWKMOOI-UHFFFAOYSA-N 287.388 3.081 0 50 CGAA Cn1ccnc1C[C@@H]1CCCN(C[C@@H]2CC=CCC2)C1 221828556 DTADJRWVIXJONH-CVEARBPZSA-N 273.424 3.031 0 50 CGAA N[C@@H](c1ccc(O)cc1)c1ccc(Br)cc1 2527485 COTBFWYVJVSILN-CYBMUJFWSA-N 278.149 3.203 0 50 CGAA in-vitro CC1(C)CC[C@H](N2CCC(c3ccncn3)CC2)C1 425484755 WAPQLRNUTXDDOW-AWEZNQCLSA-N 259.397 3.235 0 50 CGAA Cc1nnccc1NC(=O)c1cc(Cl)ccc1Cl 334678610 XIEXDPZLGZSRAR-UHFFFAOYSA-N 282.130 3.344 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1ccncc1F 132199515 WBEQOSJXZZLJHD-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA O=C(O)c1cc(Br)cc(C(F)(F)F)c1F 261494534 ZVMUBRDZSCXJKI-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA in-vitro CCOc1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1 13329498 UKQASIKBAKNAIG-JTQLQIEISA-N 288.347 3.181 0 50 CGAA Cc1ccccc1N1CCN(C(=O)c2cccs2)CC1 7185134 YVZPTUSWXDQGKI-UHFFFAOYSA-N 286.400 3.019 0 50 CGAA CC1=C(C)C[C@](C)(c2nc(Cc3noc(C)n3)no2)CC1 901913769 QCXVHXGLBBJFSK-OAHLLOKOSA-N 288.351 3.130 0 50 CGAA CCOc1ccc(-c2nnc(-c3cccn3C)o2)cc1OC 1117202197 DUBADXFZRHWGSH-UHFFFAOYSA-N 299.330 3.149 0 50 CGAA Cc1ccc(Cn2ccnc2-c2ccccn2)c(Cl)n1 1875318275 MNNNGWBIGULJQY-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA CC1(C)C[C@]1(NC(=O)NC[C@@H]1CC1(F)F)c1ccccc1 888102012 XJFRKQHHSSGMEC-WFASDCNBSA-N 294.345 3.266 0 50 CGAA COc1ccccc1-c1ccc(Cn2cc(CO)cn2)cc1 2325844006 WBAXYISLQOLGED-UHFFFAOYSA-N 294.354 3.099 0 50 CGAA COC(=O)c1cncnc1/C=C/c1sccc1Cl 225732137 LYADLRYQWQKHDW-NSCUHMNNSA-N 280.736 3.149 0 50 CGAA COc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 102553 ZFVBRSBDQOUGQK-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA O=C(O)COc1c(Cl)cc(Cl)cc1Cl 150865 KZDCLQBOHGBWOI-UHFFFAOYSA-N 255.484 3.110 0 50 CGAA in-vitro O=C(c1ccccc1Br)N1CCCCCC1 258912 MWDZXZKOPKCTPO-UHFFFAOYSA-N 282.181 3.465 0 50 CGAA COc1cc2c(c(OC)c1)[C@@H]1CCCC[C@@H]1C(=O)C2 396978 YUQUDMLLQQVQRX-QWHCGFSZSA-N 260.333 3.103 0 50 CGAA CCCCOC(=O)c1cccc(NC(=O)c2ccco2)c1 1808000 LGHOJUZBJKZNIX-UHFFFAOYSA-N 287.315 3.489 0 50 CGAA COc1ccc(C(=O)Nc2cc(F)ccc2F)cc1 2663081 XOJGMIJBMBASDM-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA C[C@H](O)CNCc1ccc(-c2ccc(F)c(Cl)c2)o1 4942966 JGIOORNBPKXPNW-VIFPVBQESA-N 283.730 3.210 0 50 CGAA Cc1cc2nccc(-c3ccc(Br)cc3)n2n1 4943454 ULXPFLZNYKLPRJ-UHFFFAOYSA-N 288.148 3.467 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)OC[C@H]1CCCO1 6331463 FDTBAKYYAPACIF-LLVKDONJSA-N 289.253 3.433 0 50 CGAA COC(=O)c1ccccc1NC(=O)NC1CCC(C)CC1 6348512 KLUVMEPQOQZUAQ-UHFFFAOYSA-N 290.363 3.173 0 50 CGAA C[C@@H](NC(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CCCO1 6700406 QLJRIWWGZCJHDF-PELKAZGASA-N 286.734 3.168 0 50 CGAA CC(=O)Oc1cccc(NC(=O)c2cccc(C)c2)c1 6744711 OKWYNAZUQHOQFZ-UHFFFAOYSA-N 269.300 3.173 0 50 CGAA Oc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCCC2 100593705 VPWGGGNEEAOPSV-UHFFFAOYSA-N 283.306 3.120 0 50 CGAA COC(=O)[C@@H]1[C@@H](/C=C(\Cl)C(F)(F)F)C1(C)C 25721770 ZRLLIXSRKOMDAU-PILOXKEJSA-N 256.651 3.117 0 50 CGAA COc1cc2c(cc1CN(C)[C@H](C)c1ccon1)CCC2 215699499 BWQUAUMIKLZBCG-GFCCVEGCSA-N 286.375 3.365 0 50 CGAA Cc1cn(Cc2nc(-c3cc(F)cc(F)c3)oc2C)cn1 67834270 GCGKUOILCAGFBR-UHFFFAOYSA-N 289.285 3.481 0 50 CGAA CC[C@H](C)c1ccccc1OCCCN1CCOCC1 20118289 AIRSMQRYXZAVCS-HNNXBMFYSA-N 277.408 3.301 0 50 CGAA CC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 2764886 AZQYZYJOSHYVQS-WDEREUQCSA-N 269.772 3.330 0 50 CGAA COc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1 2766788 HKBNJFJIXUCWOP-UHFFFAOYSA-N 275.258 3.343 0 50 CGAA Cc1nc(CN(C)CC(C)(C)CN2CCCC2)cs1 215121061 VQPJYLJDJBKZFR-UHFFFAOYSA-N 281.469 3.005 0 50 CGAA C[C@H](c1ccc(-c2ccnc(N)c2)cc1)N1CCCC1 216460616 ODJWYOMDVPBVAV-CYBMUJFWSA-N 267.376 3.488 0 50 CGAA Cc1cccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1 72119123 WKVPAWQLEBRMIZ-CYBMUJFWSA-N 283.375 3.421 0 50 CGAA O=C(NC[C@@H]1C[C@H]1C1CCCCC1)c1cc(C2CC2)on1 241371337 MMTMBVLDLNZPGK-KBPBESRZSA-N 288.391 3.498 0 50 CGAA CCC(CC)CNCCc1ccc(NC(C)=O)cc1 129625337 NUEAVISXAGCZIC-UHFFFAOYSA-N 262.397 3.213 0 50 CGAA CCCc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)[nH]n1 42753415 WFUBEVWNYMVQLG-CXAGYDPISA-N 289.423 3.403 0 50 CGAA CC1(C)CN(c2nc(CO)cs2)C[C@@H]1c1ccccc1 426442788 AHJANVYJPLBEIR-CQSZACIVSA-N 288.416 3.265 0 50 CGAA N=c1ccnc(/C=C/c2ccc(C(F)(F)F)cc2)[nH]1 426529180 AZIMPCRGYTXGHQ-ZZXKWVIFSA-N 265.238 3.078 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1ccc(C(C)C)[nH]c1=O 97527279 ADOXBBIMWHMQIO-ZDUSSCGKSA-N 288.391 3.069 0 50 CGAA C[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]6[C@H]7[C@@H]8[C@@H]9[C@@H]([C@@H]%10C[C@@H]9[C@]79[C@@H]5C[C@H]4[C@@]%1091)[C@H]2[C@@H]8[C@H]63 253596521 SBVAJBWHNIVCBM-ODIYXOPYSA-N 274.407 3.138 0 50 CGAA COC(=O)Cc1ccc(Cl)c(OC(F)F)c1Cl 263623881 LNPUAILFUJWKSM-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA c1nc(-c2ccc3c(c2)OCO3)n(C2CCCCC2)n1 670440149 OZADVSHUKSPHIZ-UHFFFAOYSA-N 271.320 3.179 0 50 CGAA CCCCn1nc(C2CC2)nc1Cc1c(C)noc1C 670472853 IZASBUYOYDPRGB-UHFFFAOYSA-N 274.368 3.151 0 50 CGAA CCOc1ccc2c(C)c(-c3nc[nH]n3)oc2c1OCC 670455685 AKQZCSVCDVTJSL-UHFFFAOYSA-N 287.319 3.324 0 50 CGAA O=[S@]12=Nc3ccc(Br)cc3[C@H]1CCC2 1503351719 DGANCLCSTCSDSM-YGRLFVJLSA-N 272.167 3.397 0 50 CGAA O=C(O)c1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1 65350640 SEOIMCAUVMASRO-UHFFFAOYSA-N 276.675 3.403 0 50 CGAA in-vitro Fc1cc2c(Br)n[nH]c2cc1Br 71790126 GLGCSECGRMBGOJ-UHFFFAOYSA-N 293.921 3.227 0 50 CGAA in-vitro C[C@@H]1CCCC[C@@H]1Nc1ccc2nnc(C(F)F)n2n1 268451077 ISEVQMJXRAHVNK-BDAKNGLRSA-N 281.310 3.053 0 50 CGAA CCn1c(S[C@H]2CC[C@H](C)C2)nnc1-c1cnccn1 549373264 UXPKTAJNXKUHNL-QWRGUYRKSA-N 289.408 3.036 0 50 CGAA Cn1ccnc1-c1cccc(NCc2ccc(O)cc2)c1 170087912 RVUCXRYXQXUTGP-UHFFFAOYSA-N 279.343 3.405 0 50 CGAA Cc1nc(C(=O)N2CCSC23CCCCC3)c(C)o1 564830136 BHDCELMFSCNVGG-UHFFFAOYSA-N 280.393 3.141 0 50 CGAA c1ccc([C@@H]2CN(Cc3ccsc3)CCO2)cc1 97499449 KUOIWVQZZDTTTK-HNNXBMFYSA-N 259.374 3.322 0 50 CGAA COc1nsc(CO)c1-c1cccc(C(F)(F)F)c1 1616034619 KIZVXIWZOYLWSY-UHFFFAOYSA-N 289.278 3.330 0 50 CGAA CC(=O)Nc1cc(-c2ccccc2)sc1C(=O)O 190558 ZWLNKYKLUIFEHY-UHFFFAOYSA-N 261.302 3.072 0 50 CGAA Cc1ccnn1CCN(C)Cc1ccc(C(F)(F)F)cc1 1506426793 VDMZCYFYCXTLIP-UHFFFAOYSA-N 297.324 3.342 0 50 CGAA COc1ncnc(C)c1-c1cnc2cc(F)ccc2c1 1875246841 BOSABAMIVPSZHX-UHFFFAOYSA-N 269.279 3.148 0 50 CGAA C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)CCC(=O)O 237547703 BLAKYWAVHNBCBZ-QWRGUYRKSA-N 269.772 3.239 0 50 CGAA CCN(CC)C(=O)c1ccc(Br)cc1F 19435152 ALFCPMWTMOYQSU-UHFFFAOYSA-N 274.133 3.070 0 50 CGAA in-vitro CCn1/c(=N/C(=S)Nc2ccccc2)[nH]c2ccccc21 13482838 VZLSVWVOKBHFSI-UHFFFAOYSA-N 296.399 3.287 0 50 CGAA Cc1ccsc1[C@@H]1Nc2ccccc2C(=O)N1C 15249411 TTYPXUXQWJOQTE-CYBMUJFWSA-N 258.346 3.253 0 50 CGAA CC(C)(C)[C@H]1CCc2c(sc3nc[nH]c(=O)c23)C1 18149262 WLYBCFOZMCEZFA-QMMMGPOBSA-N 262.378 3.136 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc(F)cc2)C1 4612046 HFCYSRHVOJABET-IURQOMBCSA-N 261.340 3.343 0 50 CGAA CCCC[C@@H]1CN(Cc2nccs2)C[C@H](C2CC2)O1 1875246156 JBDLPIAUHGSMBN-ZIAGYGMSSA-N 280.437 3.313 0 50 CGAA O=C1/C(=C\c2ccccn2)Oc2ccc(Cl)cc21 5332370 GYHURYZIDHLEHK-MDWZMJQESA-N 257.676 3.351 0 50 CGAA O=C(O)c1ccc(CN2CCC[C@@H]2c2ccc(O)cc2)cc1 653363763 AMZHBSHUKDHUTK-QGZVFWFLSA-N 297.354 3.428 0 50 CGAA CC[C@H](NC(=O)N1CC[C@@H](C)[C@@H](OC)C1)c1cccs1 252039960 ZIBNNRYHRWJAJN-AGIUHOORSA-N 296.436 3.266 0 50 CGAA NCCN[C@@H](c1ccccc1)c1ccccc1C(F)(F)F 22917555 QHMZRIOWDJQBHT-HNNXBMFYSA-N 294.320 3.343 0 50 CGAA in-vitro Cc1ccc([C@H]2COCCN2c2nc3ccccc3o2)o1 267282123 OZIRMYHMZJINKD-CYBMUJFWSA-N 284.315 3.307 0 50 CGAA Cc1nnc(NC(=O)N2CCCCc3ccccc32)s1 929264128 LSMUDXNJLBVEOC-UHFFFAOYSA-N 288.376 3.221 0 50 CGAA c1ccc(Oc2ccncc2)c(OC[C@@H]2C[N@@]2CC2CC2)c1 1875381461 VYHIVPKCXBCSTE-MGPUTAFESA-N 296.370 3.347 0 50 CGAA C=CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 1875375002 NPIFMCLOQDQLBR-OAHLLOKOSA-N 265.312 3.339 0 50 CGAA CCc1ccc([C@@H]2CCCN2c2cc(NC)ncn2)o1 892589225 OILXPHIZLHZATI-LBPRGKRZSA-N 272.352 3.015 0 50 CGAA Clc1ccc(-c2noc(C[C@H]3CCCNCC3)n2)s1 823079940 OKRCNJDAIKSOTP-VIFPVBQESA-N 297.811 3.384 0 50 CGAA C[C@@H]1C[C@@H](C)CN(CCCOc2ccc(C=O)cc2)C1 4841557 SGHHQUAIGUKENJ-HUUCEWRRSA-N 275.392 3.246 0 50 CGAA OCc1cccc(F)c1-c1ccc(O)c(-c2ccno2)c1 2325821560 YMGLXGHKBZRMDS-UHFFFAOYSA-N 285.274 3.346 0 50 CGAA O=C(CCN1CCc2ccccc2C1)Nc1ccc(F)cc1 254257 BGAUEDYZGYQIDJ-UHFFFAOYSA-N 298.361 3.213 0 50 CGAA COC(=O)[C@H](C(=O)Nc1ccc(Cl)cc1)C1CCCC1 312921 UHPPBWZRSJRJBS-ZDUSSCGKSA-N 295.766 3.258 0 50 CGAA O=C(CC[C@@H]1COc2ccccc2O1)NC1CCCCC1 528701 XTDYJJXHFOMOIQ-CQSZACIVSA-N 289.375 3.056 0 50 CGAA OC[C@@H]1CCCCN1Cc1c(Cl)cccc1Cl 757167 WYAUTEBTIVPJFP-JTQLQIEISA-N 274.191 3.340 0 50 CGAA O=CNCCc1nc2ccccc2n1CCC1CCCCC1 4810196 ROSOEZFYIVNWCL-UHFFFAOYSA-N 299.418 3.295 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2C)c(OC)c1 6729949 LLIOQFOYTZEFQP-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA COc1ccc(-c2cc(O)n(-c3ccccc3)n2)cc1OC 10157333 RRLIUNSMHGTULS-UHFFFAOYSA-N 296.326 3.262 0 50 CGAA CCc1nnc(CN2C[C@@H](c3ccsc3)C[C@H]2C)o1 247922785 OILNIDJAEWZAIL-PWSUYJOCSA-N 277.393 3.072 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2Cl)no1 9216991 ZQRHWIXFWODSMZ-SECBINFHSA-N 280.711 3.042 0 50 CGAA CSC1(CN2CCO[C@@H](c3cccc(F)c3)C2)CCC1 225420746 VMDJAOKVJPHFFP-OAHLLOKOSA-N 295.423 3.485 0 50 CGAA CC[C@H](C)c1ccccc1OCC(=O)NCc1ccccn1 54564829 XGWULGLHZVEMSM-AWEZNQCLSA-N 298.386 3.290 0 50 CGAA CC(C)c1ccc(CN2CCN3CCC[C@@H]3[C@H]2C)cc1 22587915 RMIYJCRPEXMDGJ-CRAIPNDOSA-N 272.436 3.479 0 50 CGAA CCN(Cc1ccccc1)Cc1ccc(O)c(OC)c1 23282239 POXBSGAZGUPDLO-UHFFFAOYSA-N 271.360 3.423 0 50 CGAA C[C@@H]1Cc2c(Br)cc(Cl)cc2C1=O 64038033 CVXGMAVISVVNPH-RXMQYKEDSA-N 259.530 3.477 0 50 CGAA Cc1c(-c2ccc(C(=O)O)s2)c(=O)[nH]c2ccccc12 67975576 NEWBJWJESLZBSX-UHFFFAOYSA-N 285.324 3.263 0 50 CGAA CCOC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1 26894252 IWNCVQAHOSPMNO-UHFFFAOYSA-N 257.211 3.363 0 50 CGAA C[C@@H]1CCCN(C(=O)CN2CCC[C@H]2C2CCCCC2)C1 252452286 ARAWMLKFYKMVAO-WBVHZDCISA-N 292.467 3.290 0 50 CGAA Cc1cc([C@@H]2CCCCN2C(=O)c2ccsc2)no1 219785928 IHFFVGGFGQRKLT-ZDUSSCGKSA-N 276.361 3.412 0 50 CGAA Cc1[nH]cnc1CN1CCCC[C@H]1CCc1ccccn1 216427201 IGCRKPBXEYZZCB-INIZCTEOSA-N 284.407 3.100 0 50 CGAA CCc1nccc(-c2nccn2[C@@H](CC)c2ccncc2)n1 71479528 ZQQJDKNHXYDKKQ-HNNXBMFYSA-N 293.374 3.297 0 50 CGAA Cc1nc(COc2ccc3ncccc3c2)oc1C 129165514 JACNZBUIEWLXKZ-UHFFFAOYSA-N 254.289 3.419 0 50 CGAA COc1cccc(-c2nccn2CCc2ccco2)c1OC 71736078 CQTYSVHIXNQXJR-UHFFFAOYSA-N 298.342 3.403 0 50 CGAA Nc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2 82315506 QFMYFMISTJYVDO-UHFFFAOYSA-N 258.708 3.435 0 50 CGAA COc1ccc(C)nc1NC(=O)CC1=CCCCC1 174787948 MFXSJAGXVWSMLQ-UHFFFAOYSA-N 260.337 3.228 0 50 CGAA Cc1cc2cc(CNC(=O)c3cc(C4CC4)[nH]n3)ccc2[nH]1 285625339 AVZWEZWBFIYXQD-UHFFFAOYSA-N 294.358 3.007 0 50 CGAA Cc1nc2c(NC(=O)N[C@@H](C)C3=CCCCC3)cccn2n1 426707360 FWRZLLXCDBADBX-NSHDSACASA-N 299.378 3.048 0 50 CGAA CC(C)n1ccnc1CN1C[C@@H](Cc2ccccc2)CC1=O 95531574 OEAJMBUEWPOLQB-INIZCTEOSA-N 297.402 3.055 0 50 CGAA Cc1ccc(-c2noc(C)c2C(=O)O)cc1Cl 235920573 DGORKSCSXSHKNZ-UHFFFAOYSA-N 251.669 3.310 0 50 CGAA CC(=O)c1cnc(NCc2ccc3[nH]ccc3c2)nc1C 95384037 YLAHMCARBRGXID-UHFFFAOYSA-N 280.331 3.081 0 50 CGAA CCc1ccc([C@@H](C)NCc2cnccc2OC)o1 293561314 ADRZGBUZJGKEQJ-LLVKDONJSA-N 260.337 3.096 0 50 CGAA CC(C)c1[nH]nc(C(F)(F)F)c1Br 259293502 MVMBRPNKIMFBEZ-UHFFFAOYSA-N 257.053 3.314 0 50 CGAA Oc1cc(Cl)cc(I)c1Cl 263624615 RZDQKOWZPPMAAW-UHFFFAOYSA-N 288.899 3.304 0 50 CGAA Cc1cc(O)nc(C)c1NC(=O)CCCc1cccs1 1940198359 IYNTXDPCXHOKPW-UHFFFAOYSA-N 290.388 3.427 0 50 CGAA CC[C@@H](c1ncccc1C)n1cnc2cc(C)ccc2c1=O 584901225 UZFDQNXTENRKCA-INIZCTEOSA-N 293.370 3.408 0 50 CGAA N=c1ccnc(NC[C@@H](c2ccccc2)C2CCCC2)[nH]1 584897049 WPFATDGBVUARNQ-HNNXBMFYSA-N 282.391 3.275 0 50 CGAA CC(C)c1nc(Cc2ccsc2)n(-c2cccnc2)n1 670467183 SBFURHROIDYYMJ-UHFFFAOYSA-N 284.388 3.438 0 50 CGAA CN(Cc1ccccc1)c1c(F)cc(C(=O)O)cc1F 62721140 MMNHHHWZKYKLCL-UHFFFAOYSA-N 277.270 3.299 0 50 CGAA in-vitro O=C(CCCCCn1cccc1)N1CCCCCC1 888105520 JAAHSLQIZPYZAG-UHFFFAOYSA-N 262.397 3.451 0 50 CGAA Cc1cccc(C[C@@H](NCc2cnc(C)n2C)C2CC2)c1 1614995404 KMUZVVTUCBYNST-GOSISDBHSA-N 283.419 3.148 0 50 CGAA O=C(CCN1CCCCCC1)Nc1ccccc1F 176628 VQRXWVSTJJAXRS-UHFFFAOYSA-N 264.344 3.030 0 50 CGAA CC(C)(C)OC(=O)c1ccc(N)cc1C(F)(F)F 204694631 CLJQXSMSVHCCST-UHFFFAOYSA-N 261.243 3.243 0 50 CGAA in-vitro C[C@@H]1CCCN(CC(=O)Nc2ccccc2Cl)C1 3564521 WORGWDDYMPFXQR-LLVKDONJSA-N 266.772 3.010 0 50 CGAA C[C@H]1Cc2cc(-n3ccnc3-c3ccns3)ccc2O1 1772805667 OUPMGJGWTUPYFU-JTQLQIEISA-N 283.356 3.319 0 50 CGAA NCCc1csc2ccc(Br)cc12 5844198 SEXNAPSWYWOETP-UHFFFAOYSA-N 256.168 3.165 0 50 CGAA CCCc1oc(-c2ccccc2)cc1C(=O)N1CCOCC1 16650957 ROYPWLBAYSDBFF-UHFFFAOYSA-N 299.370 3.372 0 50 CGAA O=C(Cc1n[nH]c2ccccc12)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857673038 DNMYUOXYOXQVHX-MJBXVCDLSA-N 297.402 3.048 0 50 CGAA FC(F)Oc1ccc(-c2nccn2[C@@H]2CCOC2)cc1 1857707958 BNRDKEJSTRHMGO-LLVKDONJSA-N 280.274 3.113 0 50 CGAA CN(C)C(=O)c1ccc(-c2cnc3cccc(F)c3c2)nc1 1857720093 DKUSOTLKRLAVRE-UHFFFAOYSA-N 295.317 3.138 0 50 CGAA O=C(/C=C/c1ccc(Cl)cc1)n1nnc2ccccc21 6342650 XJISVNOCGLRJPS-JXMROGBWSA-N 283.718 3.438 0 50 CGAA COc1cc([C@H](C)NC[C@H](C)c2nccs2)ccn1 252488965 JCYQRLZKOKPNKB-QWRGUYRKSA-N 277.393 3.001 0 50 CGAA Cc1cccc([C@@H]2CCCN2C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)n1 363761628 DMJJBKSBAQSVGT-DIECFANBSA-N 299.418 3.425 0 50 CGAA S=c1[nH]nc2n(-c3ccccc3)c3ccccc3n12 5557376 LMZGCEOINURCOO-UHFFFAOYSA-N 266.329 3.336 0 50 CGAA Cc1ccc2ncnc(Nc3ccc4c(c3)OCCO4)c2c1 122935 RZGKAEDWJKVBNU-UHFFFAOYSA-N 293.326 3.453 0 50 CGAA Cc1c(C(=O)NCc2cccnc2)oc2ccccc12 315523 ATGLMTDNGKGIRT-UHFFFAOYSA-N 266.300 3.066 0 50 CGAA COc1ccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 401526 LMNBSPBILAXRPN-RYUDHWBXSA-N 262.353 3.490 0 50 CGAA O=C1CCCC[C@H]1[C@H](O)c1ccc(Br)cc1 450546 GZGMNLNQWODJCF-DGCLKSJQSA-N 283.165 3.242 0 50 CGAA Cc1cccnc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 459885 DTSUIFDTPSXOAR-DLBZAZTESA-N 286.375 3.114 0 50 CGAA biogenic CC1=C(CCN2CCC[C@H](O)C2)C(C)(C)CCC1 757240 LZMIRIAFOMPJGM-AWEZNQCLSA-N 251.414 3.360 0 50 CGAA CN(C)CCOc1ccc(Br)cc1Cl 4913239 QWKRETJZRQERIO-UHFFFAOYSA-N 278.577 3.043 0 50 CGAA O=S1(=O)CC[C@@]12CC1c3ccccc3C2c2ccccc21 1721944 KOSOJJJPNLFPQO-ABHNRTSZSA-N 296.391 3.225 0 50 CGAA COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2 2130553 YYXVWCLDVZDFFY-UHFFFAOYSA-N 274.316 3.214 0 50 CGAA biogenic CC1CCN(CC(=O)Nc2cccc(Cl)c2)CC1 2876815 UTBFNNHTUDUZKF-UHFFFAOYSA-N 266.772 3.010 0 50 CGAA CCCNC(=O)OCCOC12CC3CC(CC(C3)C1)C2 3897096 AFIWNUXRGDOSHE-UHFFFAOYSA-N 281.396 3.108 0 50 CGAA CC(=O)Nc1ccccc1OC(=O)c1cccc(C)c1 6701524 JSTBGCMDAJRCFY-UHFFFAOYSA-N 269.300 3.173 0 50 CGAA COc1ccc(NC(=O)Cc2cccc(C)c2)cc1 6725362 ATRCVTLFOLHTAA-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccco1 6742960 LMKSHURHPLVOMT-AWEZNQCLSA-N 293.750 3.407 0 50 CGAA COc1ccc([C@]23CCC(=O)N2c2ccccc2N3)cc1 9936972 OUYNKWLIRWKYLS-KRWDZBQOSA-N 280.327 3.101 0 50 CGAA C[C@H](N[C@@H](C)[C@H]1CCCO1)c1nc2ccccc2o1 248588149 KIKYNDNEOBKDMZ-GMXVVIOVSA-N 260.337 3.046 0 50 CGAA C[C@@H](c1ncc(C(C)(C)C)o1)N(C)C[C@H]1CCCOC1 245462326 GIVMPZZZWOKYDS-QWHCGFSZSA-N 280.412 3.392 0 50 CGAA COc1cc(C[C@@H](C)NCCc2ccccc2)ccc1O 23280940 JFCHBNLEUBXAEA-CQSZACIVSA-N 285.387 3.164 0 50 CGAA Nc1ccnc2c(-c3cccc(C(=O)O)c3)cccc12 67852334 YOOHRPLECNBZBQ-UHFFFAOYSA-N 264.284 3.182 0 50 CGAA C[C@@H]1c2cccn2CCN1Cc1ccc(-c2cc[nH]n2)o1 67908145 VRFLSQSSSLGGRU-GFCCVEGCSA-N 282.347 3.048 0 50 CGAA CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 20148995 ICKFFNBDFNZJSX-UHFFFAOYSA-N 289.810 3.303 0 50 CGAA world CCC(CC)(OC)c1noc(C2CCN(C3CC3)CC2)n1 350442783 YLKMYDZIVIQDCP-UHFFFAOYSA-N 293.411 3.073 0 50 CGAA COc1ccc(Br)cc1Br 144582 XGXUGXPKRBQINS-UHFFFAOYSA-N 265.932 3.220 0 50 CGAA biogenic CCC(C)(C)c1nnc(NC(=O)Cc2ccccc2)s1 2789281 HIIJSBXQYRJQSO-UHFFFAOYSA-N 289.404 3.407 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)no1 252552834 VASBQQVYQMARMP-JSGCOSHPSA-N 262.353 3.168 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccoc1 229577413 HLKKVJBDOGFYHB-IOASZLSFSA-N 285.343 3.270 0 50 CGAA Cc1nc(/C=C/c2ccccc2)c2c(C)noc2n1 215292513 WVDNZUCDCVCBJB-CMDGGOBGSA-N 251.289 3.405 0 50 CGAA CSC1(CN2CC[C@@]3(C2)OCc2ccccc23)CC1 335444345 HETHBOQHUXYXJY-INIZCTEOSA-N 275.417 3.013 0 50 CGAA CNC(=O)c1sc(Nc2ccc3c(c2)CCC3)nc1C 128134098 GCWBFRPZHWRWOV-UHFFFAOYSA-N 287.388 3.043 0 50 CGAA Cc1c(Br)cccc1N[C@@H]1CCO[C@H]1C 128587637 VGLGJBVOQJUUCM-JOYOIKCWSA-N 270.170 3.347 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2NC(=O)CCC(F)(F)F 220185995 OVMPJBVUMXFGMZ-MRVPVSSYSA-N 292.326 3.288 0 50 CGAA Cc1c[nH]c([C@H](C)NC(=O)c2ccccc2C(F)(F)F)n1 223292305 CQDNUMZNSVVHHJ-VIFPVBQESA-N 297.280 3.228 0 50 CGAA OCc1cc(Br)c(Cl)cc1Cl 198447164 JAULHVSUAYVKQK-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA CCCCNC[C@H]1CCc2ccc(CC)cc2C1=O 96026819 CCYWDZZHZPFEFP-OAHLLOKOSA-N 259.393 3.384 0 50 CGAA C/C=C/CC(=O)N1CCC[C@H](c2nccn2C(C)C)C1 95368141 VGKILSDTDGIEIN-NNTXTVRGSA-N 275.396 3.136 0 50 CGAA Cc1cc(-n2nc(C)nc2-c2ccccc2N(C)C)ccn1 97814962 AEQJRJHHUNAVBT-UHFFFAOYSA-N 293.374 3.012 0 50 CGAA c1cc(N2CCCCC2)ccc1-c1nc([C@@H]2CCOC2)no1 96142100 XSLOHIDKADYVPR-CQSZACIVSA-N 299.374 3.231 0 50 CGAA CCc1csc(Cn2cc(-c3ccc(CC)o3)nn2)n1 91382155 GMJJSVRTGDKBGI-UHFFFAOYSA-N 288.376 3.168 0 50 CGAA CSc1ccc2c(c1)CCN(C[C@@H]1CCCOC1)C2 244724277 MRAREYAXZDHHDH-ZDUSSCGKSA-N 277.433 3.193 0 50 CGAA Cc1ccccc1C1(NC(=O)N2CCC(F)(F)CC2)CC1 584892812 DWJPOEGGAQIYCP-UHFFFAOYSA-N 294.345 3.425 0 50 CGAA CCOc1ccc(OCc2nc(C3CCC3)n[nH]2)cc1 584902654 ABVLUHASQMDTIW-UHFFFAOYSA-N 273.336 3.050 0 50 CGAA O=c1ccccn1Cc1ccc(Cl)cc1Cl 2434124 DSSSRVZMJYMSQN-UHFFFAOYSA-N 254.116 3.203 0 50 CGAA c1ccc(-c2ncc[nH]2)c(CNc2nc(C3CC3)ns2)c1 685945141 XWYHJPHYPOWFOF-UHFFFAOYSA-N 297.387 3.418 0 50 CGAA OCCn1c(/C=C/c2ccccc2)nc2ccccc21 57850517 MNBNHUSTGQUGNL-ZHACJKMWSA-N 264.328 3.199 0 50 CGAA C[C@H](CC1CCCCC1)NC(=O)N1[C@H]2CC[C@H]1CC(O)C2 194615997 FBDITPZIPYVPGJ-SNPRPXQTSA-N 294.439 3.043 0 50 CGAA Cn1cc(CN(Cc2ccsc2)C2CCCC2)cn1 1506399078 JRJMLBQMNVHZJL-UHFFFAOYSA-N 275.421 3.426 0 50 CGAA CC(=O)CSc1ncnc2sc3c(c12)CC[C@H](C)C3 132226 ATCMZEYXQHBDNM-QMMMGPOBSA-N 292.429 3.497 0 50 CGAA Clc1ccc([C@@H]2CN(Cc3ccncc3)CCO2)cc1 118888578 XYCPWYFGWLSANG-INIZCTEOSA-N 288.778 3.309 0 50 CGAA CC(C)(C)c1ccccc1OC/C=C/CN1CCOCC1 12381769 KQDBUSSEGNXRBK-VOTSOKGWSA-N 289.419 3.251 0 50 CGAA Cc1ccc(Cn2c(CCCO)nc3ccccc32)cc1 12447740 GKSFXQREGVIIDB-UHFFFAOYSA-N 280.371 3.318 0 50 CGAA O=C(Nc1ccncc1)c1c(F)c(F)c(F)c(F)c1F 12512902 WGVFHSJBPDGSIX-UHFFFAOYSA-N 288.175 3.029 0 50 CGAA COc1ccccc1CNC(=O)[C@@H](C)Oc1ccccc1C 13327544 HVQSBHZPHYXXKD-CQSZACIVSA-N 299.370 3.087 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(C)c1 16579740 MTCPPVIXIQJKMG-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA O=Cc1c2c(cc3c1=Nc1ccccc1-3)=Nc1ccc(O)cc1-2 169725889 DNFUDEUFGVXKHG-UHFFFAOYSA-N 298.301 3.068 0 50 CGAA COc1ccc(C(=O)c2ccccc2)c(OB(F)F)c1 169806396 FNRAJVMHKZXNJT-UHFFFAOYSA-N 276.047 3.229 0 50 CGAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2c(c1)CCO2 1857711144 JNMUDKKCQOABLS-MAZHCROVSA-N 285.387 3.178 0 50 CGAA O=[S@](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2 4174089 TYQKDUAHRRBOPB-FYFWZASSSA-N 281.465 3.495 0 50 CGAA C[C@H](c1noc(-c2cccs2)n1)[C@H]1CCCO1 903793645 ZTOFDFZTHZEBIS-DTWKUNHWSA-N 250.323 3.081 0 50 CGAA c1cc(OC[C@@H]2C[N@]2CC2CC2)cc(Oc2ccncc2)c1 1875381292 PSYDTGCQGOOQLW-YWZLYKJASA-N 296.370 3.347 0 50 CGAA C[C@H]1CN(C(=O)c2ccc(C(=O)O)s2)c2ccccc21 237643771 OHFXVIQVJKHBDG-VIFPVBQESA-N 287.340 3.210 0 50 CGAA Cc1nnc(CN(C)CCSc2ccccc2)s1 299790001 AGVZJLVEZHUNAK-UHFFFAOYSA-N 279.434 3.071 0 50 CGAA CC[C@@H](NC)C(=O)N[C@H](CC(C)(C)C)c1ccccc1 662386754 GVXZLPHYLMJWHN-HUUCEWRRSA-N 276.424 3.278 0 50 CGAA C[C@@H](CCc1ccccc1)NCCC1(O)CCCC1 404212078 VKFNPWKCYHDJFQ-HNNXBMFYSA-N 261.409 3.293 0 50 CGAA C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccccc1 82440 FLSFDROUSQSHAS-LBPRGKRZSA-N 294.306 3.443 0 50 CGAA biogenic O=C(CSc1ccccc1C(=O)O)c1ccc(F)cc1 239515 CBXPJVHBMOZVLI-UHFFFAOYSA-N 290.315 3.499 0 50 CGAA COc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1 301766 LXBUXXHCTKPSGM-UHFFFAOYSA-N 292.404 3.089 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCCC1 579705 YFXHGZKUMODSFP-NSHDSACASA-N 267.756 3.120 0 50 CGAA Cc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)cc1 610855 GWGHHWYZOOPMJD-CYBMUJFWSA-N 295.338 3.240 0 50 CGAA Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1 1003581 BBCDTCKKROIGAB-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA endogenous,in-man C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)c1ccccc1N2 340617060 OWAZITXYCKEDTJ-BZNIZROVSA-N 258.365 3.384 0 50 CGAA CCOc1ccc(NC(=O)NCc2ccco2)cc1 1677701 FTPVCEICLZBSSB-UHFFFAOYSA-N 260.293 3.000 0 50 CGAA Cc1cccn2cc(-c3ccc4c(c3)OCO4)nc12 2534087 UAUHKCLMVOLVKM-UHFFFAOYSA-N 252.273 3.038 0 50 CGAA CC(=O)NCc1nc2ccccc2n1Cc1ccccc1C 2721260 HRIFLTAMFVUNEC-UHFFFAOYSA-N 293.370 3.029 0 50 CGAA Cc1cccc(Cl)c1OCCOCCNC(C)C 2981128 LHNZQZSTORVGQA-UHFFFAOYSA-N 271.788 3.042 0 50 CGAA O=P1(c2ccccc2)OP(=O)(c2ccccc2)O1 3121638 NIQPVHVCPGEQAO-UHFFFAOYSA-N 280.156 3.070 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)N2CCc3ccccc3C2)cc1 3283516 DFSIBYDUUHDGLK-OAHLLOKOSA-N 294.398 3.380 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(Br)nc1 4352777 LSFAQGJWQMNXLP-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA in-vitro CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1 4385063 RXSPJQSQIPQCDV-UHFFFAOYSA-N 296.330 3.119 0 50 CGAA CCCCC(=O)Nc1cccc(Cl)c1N1CCOCC1 6349668 JGDWUUFPFPDEHS-UHFFFAOYSA-N 296.798 3.305 0 50 CGAA O=C(NCCc1ccc(F)cc1)Nc1cccc(F)c1 6698512 SGADWGIEFGZETL-UHFFFAOYSA-N 276.286 3.329 0 50 CGAA CCCCS(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 6706597 LPGGWOGMWWOQBX-UHFFFAOYSA-N 297.298 3.127 0 50 CGAA CC(C)c1nnc(SCc2ccc(F)cc2)n1C 6726606 DKBRSWTYFWSMKD-UHFFFAOYSA-N 265.357 3.370 0 50 CGAA CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3ccccc3O)[C@H]1[C@@H]2C 102135992 GJLCIUAVBPZOAT-RGYORQFESA-N 288.387 3.291 0 50 CGAA CCN(CC)S(=O)(=O)c1cc(Cl)c(Cl)cc1C 9061906 TXHUBFLSBLHILO-UHFFFAOYSA-N 296.219 3.332 0 50 CGAA Fc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 55542878 VVVQIBFKBMLJJS-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA C[C@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)N(C=O)c1ccccc1F)C21CC1 101857565 QFOGUNLOKPEKEF-VPWBDBDCSA-N 299.345 3.163 0 50 CGAA O=C(NCCC(F)(F)F)c1ccc2c(c1)CCC=C2 341650585 HEZCFSNCKWPXDO-UHFFFAOYSA-N 269.266 3.328 0 50 CGAA CCOC(=O)[C@@H](C)c1ccc(Br)cc1 112930021 WHNBIRCJWQMENU-QMMMGPOBSA-N 257.127 3.116 0 50 CGAA C[C@@H](c1ccc(-c2ccccc2CO)cc1)N(C)C 65435091 LAMFINZHDOBTMA-ZDUSSCGKSA-N 255.361 3.469 0 50 CGAA CC(C)N(Cc1ccccc1Cl)C(=O)c1cncn1C 65467112 SMURSPYDFOZTII-UHFFFAOYSA-N 291.782 3.124 0 50 CGAA CCc1nccn1-c1ccc2[nH]c3c(c2c1)CCCC3=O 65397648 GTQGFSMGABFXSU-UHFFFAOYSA-N 279.343 3.435 0 50 CGAA CC1(C)S[C@H](c2cccc3ccccc23)N[C@H]1C(=O)O 2380928 GNBPQXOKHCBSOQ-UONOGXRCSA-N 287.384 3.407 0 50 CGAA CCCO[C@H]1CCCN(Cc2ccc(OC)cc2OC)C1 216407851 VCTSCSXIEMZWBB-INIZCTEOSA-N 293.407 3.095 0 50 CGAA CC1(CNC(=O)c2noc3c2CCCC3)CCCCC1 329703387 IHRALJQVIIAUNG-UHFFFAOYSA-N 276.380 3.254 0 50 CGAA CCCOc1ccc(CNC(=O)c2cccnc2)c(C)c1 252504867 VNOWUEIZEWJRGP-UHFFFAOYSA-N 284.359 3.109 0 50 CGAA CC1(C)C[C@@H]1C(=O)N(Cc1ccco1)Cc1ccco1 123539759 KIGOASLNBAWJON-CQSZACIVSA-N 273.332 3.448 0 50 CGAA CC(C)(C)c1nnc(N2CCOC[C@@H](C3CCC3)C2)s1 366182031 WREQYXNNYARJKZ-LBPRGKRZSA-N 295.452 3.089 0 50 CGAA Fc1ccccc1Cc1noc([C@H]2CCCCO2)n1 71730429 RYVODZKBNUCITO-GFCCVEGCSA-N 262.284 3.041 0 50 CGAA CC1(C)[C@H](C(F)(F)F)CCN1C(=O)Nc1cccnc1 239637063 BIRBFTJCTOVSDH-SNVBAGLBSA-N 287.285 3.276 0 50 CGAA O=C(NCCc1ccccc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 241810021 SCMHESUUMBRFNW-DFBDCSAJSA-N 298.430 3.353 0 50 CGAA Cc1[nH]cnc1-c1nccn1[C@H]1CCc2ccccc21 72436753 MWHRHEXDXCSFQT-AWEZNQCLSA-N 264.332 3.117 0 50 CGAA c1ccc(S[C@@H]2CCCC3(C2)OCCO3)cc1 43198716 CKKOVAHQPDQBNZ-CYBMUJFWSA-N 250.363 3.464 0 50 CGAA CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC[C@H](O)CNC1CCCC1 135964959 HHPXYCVBIPXNRJ-JXSMBQFASA-N 295.467 3.111 0 50 CGAA COc1ccc(-c2cc3ccccc3n2CC(=O)O)cc1 136516015 INGCGVFFLVVZKT-UHFFFAOYSA-N 281.311 3.402 0 50 CGAA COc1ccc(-c2ccc3c(cnn3C)c2)c(OC)c1OC 426538490 ZOCHPOOCLWYNRT-UHFFFAOYSA-N 298.342 3.266 0 50 CGAA O=C(C[C@H]1CCOC1)N(Cc1ccc2[nH]ccc2c1)C1CC1 426712750 NHIGDBMFHXPJRJ-CQSZACIVSA-N 298.386 3.086 0 50 CGAA FC(F)(F)c1cccc2c1NCC21CCOCC1 236111282 RTQGWDODSWMFDJ-UHFFFAOYSA-N 257.255 3.179 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)Nc1ccnn1CCC 96152693 HPGOKFPPZRYZOB-CYBMUJFWSA-N 276.384 3.256 0 50 CGAA CN(Cc1cncn1Cc1ccccc1)CC1CCC1 244882895 YBDPNRLUSLFFPB-UHFFFAOYSA-N 269.392 3.163 0 50 CGAA Cc1c(C(=O)NC[C@H]2CCC[C@@H](C)O2)oc2ccccc12 618570339 SXLNLARDGVQWDD-DGCLKSJQSA-N 287.359 3.429 0 50 CGAA CCCc1nc2cc(Br)cc(C(=O)OC)c2o1 575442753 UZSNFKKTLGETPY-UHFFFAOYSA-N 298.136 3.329 0 50 CGAA CC(C)Cc1ccc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)s1 821459797 FIRLIHWTAFPWLL-WDNDVIMCSA-N 279.449 3.434 0 50 CGAA Cc1nccn1C[C@@H](C)NC1(c2cc(F)cc(F)c2)CC1 584895426 XXFYMVOLHGLWMH-LLVKDONJSA-N 291.345 3.137 0 50 CGAA COc1ccccc1CN[C@@H]1CCCSCC1 585093582 GDNUDFLEBQKAIW-CYBMUJFWSA-N 251.395 3.071 0 50 CGAA Cc1ccc([C@](C)(O)CN[C@H]2CCCc3occc32)o1 192900265 UUAQQNPGXPIJDT-XJKSGUPXSA-N 275.348 3.056 0 50 CGAA COCCC(C)(C)C(=O)N(C)[C@@H](C)c1ccccc1 193029255 SYYCWSUKAYTJRX-ZDUSSCGKSA-N 263.381 3.269 0 50 CGAA CN(Cc1ncc[nH]1)C(=O)c1cc2c(s1)CCCCC2 67852314 UCFANGUAXZFGIL-UHFFFAOYSA-N 289.404 3.012 0 50 CGAA CC[C@@H]1OCC[C@H]1C(=O)Nc1ccc(-c2cnco2)cc1 795362497 XRKBISPXMKFJAF-KGLIPLIRSA-N 286.331 3.095 0 50 CGAA Cc1nc(C)c(-c2ccc([C@@H]3CNC(=O)C3)cc2)s1 1875243057 NPFJLSKKTOUGGU-ZDUSSCGKSA-N 272.373 3.030 0 50 CGAA Cc1ccc(-c2nccn2Cc2csc(C)n2)o1 1875248532 WGRXMLGQDBXJQM-UHFFFAOYSA-N 259.334 3.265 0 50 CGAA O=c1cc(Cl)[nH]nc1-c1cccc(C(F)(F)F)c1 221032597 JMVHGIGDPOBNFG-UHFFFAOYSA-N 274.629 3.109 0 50 CGAA O=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 5015922 NVRSAJZMYULEFC-UHFFFAOYSA-N 250.637 3.111 0 50 CGAA CCCCC(=O)Nc1cc(Cl)c(OC)cc1OC 11601440 LXNBCEMQOIYMQF-UHFFFAOYSA-N 271.744 3.486 0 50 CGAA C[C@H](NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C 12381098 RFWNGHPSVIKAAV-JTQLQIEISA-N 253.773 3.433 0 50 CGAA C[C@@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)no1 15809985 AQORUKNDPRTBDD-SSDOTTSWSA-N 257.211 3.414 0 50 CGAA CC[C@H](C)NC(=O)c1sc(-c2cccnc2)nc1C 16649523 RIGPMBIPXCQFLP-VIFPVBQESA-N 275.377 3.042 0 50 CGAA O=C(Nc1ccc2[nH]ccc2c1)c1cc(-c2ccco2)[nH]n1 112861105 WNJCBSIEQZEEQB-UHFFFAOYSA-N 292.298 3.403 0 50 CGAA O=C(NC[C@H]1CCCOC1)c1cc2cccc(Cl)c2o1 753204528 OVGGQQNDQQAAGE-SNVBAGLBSA-N 293.750 3.243 0 50 CGAA CCC[C@@]1(Nc2nc3c(F)cccc3o2)CCOC1 253427142 DLOXMJKHIUFEBX-CQSZACIVSA-N 264.300 3.338 0 50 CGAA COC1(Cc2nc(-c3nccc4c3CCCC4)no2)CCC1 903762036 MKJVHCYYKSJCFB-UHFFFAOYSA-N 299.374 3.122 0 50 CGAA C[C@@H](NC(=O)c1cnc(NC2CC2)s1)c1ccsc1 908035309 KJHCFRZVRVFPEX-MRVPVSSYSA-N 293.417 3.270 0 50 CGAA CCOc1ccnc(N[C@@H]2CCCc3nc(C)sc32)n1 1875275841 YDTRAJXCEQHJPY-LLVKDONJSA-N 290.392 3.130 0 50 CGAA O=Cc1ccc(-c2cc(=O)ccn2Cc2ccccc2)cc1 1875388276 UECNOEXGFYYWSC-UHFFFAOYSA-N 289.334 3.376 0 50 CGAA c1cc(OC[C@@H]2C[N@@]2CC2CC2)cc(Oc2ccncc2)c1 1875381290 PSYDTGCQGOOQLW-MGPUTAFESA-N 296.370 3.347 0 50 CGAA CC(C)[C@@H](Cc1ccccc1)NC(=O)OCC(F)F 1875328664 GDHPKADXWGXOES-GFCCVEGCSA-N 271.307 3.245 0 50 CGAA CO[C@@H]1CCC[C@@H](Nc2cc(C(F)(F)F)ccn2)C1 301800109 VUCDXEQDHZPWNT-GHMZBOCLSA-N 274.286 3.470 0 50 CGAA Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12 73672 IDFOCEQDKOOOER-UHFFFAOYSA-N 266.296 3.398 0 50 CGAA COc1c2occc2c(OC)c2c(=O)cc(C(F)F)oc12 236272 PEBXITNRCTVMLN-UHFFFAOYSA-N 296.225 3.494 0 50 CGAA biogenic C[C@@H](O)c1nc2ccccc2n1CCc1ccccc1 237695 HOJAOELPHPNGOZ-CYBMUJFWSA-N 266.344 3.332 0 50 CGAA CN(Cc1ccccc1)C1CCN(Cc2cccnc2)CC1 317333 JAFGXYZWVXABRL-UHFFFAOYSA-N 295.430 3.178 0 50 CGAA Cc1ccc(NC(=O)CSc2ccccc2N)cc1 415368 OWVFVLMAOGZLSX-UHFFFAOYSA-N 272.373 3.308 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccccc2)cc1OC 450844 PYWMCNDOKCQPQP-ZDUSSCGKSA-N 299.370 3.124 0 50 CGAA COc1cc(C)c(NC(=O)c2ccnn2C)cc1C(C)C 2747069 ZHJSNYGYWSGADC-UHFFFAOYSA-N 287.363 3.113 0 50 CGAA COc1cc(OC)c(C2SCCS2)c(OC)c1 4652643 FEAVSZFZLRRONC-UHFFFAOYSA-N 272.391 3.191 0 50 CGAA Cc1cccc(CN(c2cccc(F)c2)S(C)(=O)=O)c1 6701609 QNZNJGFZDVLAPL-UHFFFAOYSA-N 293.363 3.100 0 50 CGAA COCCNCc1ccc(OCc2ccccc2)cc1 6729017 IPAZBZDUUDUCJZ-UHFFFAOYSA-N 271.360 3.002 0 50 CGAA O=C(Nc1cccc(O)c1)c1cc(-c2ccc(F)cc2)no1 6872407 XCQIKABKQQCUQL-UHFFFAOYSA-N 298.273 3.439 0 50 CGAA O=C(NCc1ccccc1)c1ccc(Cl)cc1F 7943322 NCAOOZBPVKEMMI-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA CC[C@@H](C)Oc1ccc(C(=O)NCc2ccco2)cc1 10289333 SKSLYNYSVYCFSR-GFCCVEGCSA-N 273.332 3.387 0 50 CGAA COc1c(Cl)cccc1NC(=O)c1cnn(C(C)C)c1 344811552 LUMUQCFVOKAWPA-UHFFFAOYSA-N 293.754 3.378 0 50 CGAA CCOC(=O)c1ccc(-c2ccc(C=O)cc2)s1 3883508 FLDQOSNQMGRVAL-UHFFFAOYSA-N 260.314 3.404 0 50 CGAA O=c1c2cnc3c(F)cccc3c2[nH]n1-c1ccccc1 20744554 GXZPTSKKDUEGSY-UHFFFAOYSA-N 279.274 3.006 0 50 CGAA Cc1ccc(NC(=O)c2cccc(-n3cccn3)c2)c(C)n1 119223424 CCDYKPBXBYQSIT-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA C[C@@H]1Cc2ccccc2N(C(=O)[C@@H]2C[C@H]2c2cccnc2)C1 252497851 DFRWTRQRADPIRF-XOKHGSTOSA-N 292.382 3.411 0 50 CGAA CC[C@@H](C)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 30819289 YUJDWGRRPQHLQR-GFCCVEGCSA-N 285.391 3.315 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@H]2CCC[C@@H]2C)s1 252679668 PVGDRTXHPWJHEW-RYDUCSDGSA-N 263.406 3.465 0 50 CGAA Cc1cc([S@](=O)OC(C)C)c2nc(C)ccc2c1 71766222 JQCZSPAMKFMGCZ-SFHVURJKSA-N 263.362 3.299 0 50 CGAA CC(C)(C)OC(=O)Nc1nc(Br)cs1 39123749 OVRIFGLINJVMLO-UHFFFAOYSA-N 279.159 3.253 0 50 CGAA CC[C@]1(CO)CCCN(C(=O)NCC2CCCCCC2)C1 332322628 OTUFTTAANHRYTD-KRWDZBQOSA-N 296.455 3.151 0 50 CGAA CCN(C[C@H]1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1 171763924 GIUTUNCRIZYKNP-OAHLLOKOSA-N 298.386 3.323 0 50 CGAA Cc1cccc2c1OCC[C@H]2NCc1ccncc1F 336227503 SMZQYQNFKMKKKZ-OAHLLOKOSA-N 272.323 3.143 0 50 CGAA Cc1cscc1-c1noc([C@H]2C[C@H]3CC(=O)[C@@H]2C3)n1 333829706 JFFOPPTXNFOKGN-AEJSXWLSSA-N 274.345 3.189 0 50 CGAA CC(C)c1nnsc1C(=O)N[C@@H](C)C1=CCCCC1 71758746 MHCUEJFVCBDOMD-JTQLQIEISA-N 279.409 3.280 0 50 CGAA CC1=C(c2ccccc2)[C@H]1C(=O)NCCCc1ccncc1 223014231 VNVYLMKUDAYHNU-SFHVURJKSA-N 292.382 3.234 0 50 CGAA CC1(C)CN(C(=O)C(C)(C)C)Cc2ccccc2O1 290115925 LXXXHMFAYPNYNE-UHFFFAOYSA-N 261.365 3.232 0 50 CGAA CC(C)c1ocnc1C(=O)N[C@H](C)Cc1ccsc1 97515060 LZCWDSLZXMTJHR-SNVBAGLBSA-N 278.377 3.221 0 50 CGAA Cc1ccccc1[C@@H]1CN(C2CCCC2)C[C@H]1C(=O)O 91848968 PIUOQAVHIDUDMH-JKSUJKDBSA-N 273.376 3.038 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)c2ccccc21 238182909 KSULTRKFBPQDTA-STQMWFEESA-N 291.347 3.214 0 50 CGAA C[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@@H]2CCCCC2=C2CCCC[C@H]21 230135225 YISLHNAYTJSGRG-WBOJAVRRSA-N 292.375 3.469 0 50 CGAA CCc1c(C)nc2c(Br)cnn2c1Cl 95829761 NDSGMGQUNZXDTA-UHFFFAOYSA-N 274.549 3.016 0 50 CGAA Cc1cnc(C(=O)NC[C@H]2CCC[C@@H]2c2ccccc2)o1 296503044 YASKQXGLVGXOCT-HUUCEWRRSA-N 284.359 3.297 0 50 CGAA CN(C(=O)c1cccc(Cn2ccnc2)c1)C1CCCCC1 298737032 PJBBPZUOXMVBGM-UHFFFAOYSA-N 297.402 3.336 0 50 CGAA Cc1cccc(NC(=O)N2CCC[C@H]2Cn2cccn2)c1C 299783670 WVFCROOYCSHSOG-HNNXBMFYSA-N 298.390 3.196 0 50 CGAA CC[C@H](c1ccccn1)n1cnc2c(Cl)cccc2c1=O 584900705 IKGJKAKCTYXAPR-CQSZACIVSA-N 299.761 3.444 0 50 CGAA C[C@H](CCSc1ccc(F)cc1)NCC1(CO)CCC1 584891410 RSODLYQORZTJGX-CYBMUJFWSA-N 297.439 3.449 0 50 CGAA CCOc1ccc([C@H](C)NC(=O)c2ccco2)cc1 16183173 XWBPILHLIITGFE-NSHDSACASA-N 259.305 3.169 0 50 CGAA COCC1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1 93103627 ANGINWJJKGYKAR-IAGOWNOFSA-N 259.393 3.149 0 50 CGAA Cc1ccc(F)cc1C(=O)NCC[C@@H]1CCO[C@@H](C)C1 273570945 OGWGUUIJLLUFCH-QWHCGFSZSA-N 279.355 3.069 0 50 CGAA Nc1cc(CN2CC[C@H](CSc3ccccc3)C2)ccn1 191516642 WBNILSXIOVJCEN-HNNXBMFYSA-N 299.443 3.278 0 50 CGAA C[C@H](NC[C@]1(O)CCC[C@@H]1C)c1cc2cnccc2o1 668196422 LYRZZLZYDKTUIZ-MQIPJXDCSA-N 274.364 3.030 0 50 CGAA Cc1cc(C)c2cc(C(=O)OC[C@@H]3CCO[C@@H]3C)[nH]c2c1 793436949 ZQEBBBJRISKEPD-OLZOCXBDSA-N 287.359 3.367 0 50 CGAA CN[C@@H]1CCCN(C(=O)c2sc3ccccc3c2C)C1 133470501 YULDGYOCVIPNQT-GFCCVEGCSA-N 288.416 3.034 0 50 CGAA COc1ccc(-c2nc(C)ccc2OC)cc1OC 1239614497 RKWISLNDCNUXFD-UHFFFAOYSA-N 259.305 3.083 0 50 CGAA CCCC[C@H]1CN(c2noc(C(C)C)n2)C[C@@H](C2CC2)O1 1616082355 HTRVGFUSMDFPHN-KBPBESRZSA-N 293.411 3.367 0 50 CGAA O=C(NC1C2CC3CC(C2)CC1C3)c1ccccc1F 431545 WTLOWMOAQRJMFC-UHFFFAOYSA-N 273.351 3.380 0 50 CGAA COCc1ccccc1Cn1cnc2ccccc21 614682 IDPAJADTIYPWLX-UHFFFAOYSA-N 252.317 3.231 0 50 CGAA CCOC(=O)c1sc(N2CCc3ccccc32)nc1C 4865873 LEBZPBGTTQXRMU-UHFFFAOYSA-N 288.372 3.322 0 50 CGAA COc1cc(/C=C\C(N)=O)ccc1OCc1cccc(C)c1 1772491485 LOVZTMYDCTWEPW-CLFYSBASSA-N 297.354 3.081 0 50 CGAA CC[C@@H](C(=O)Nc1ccc(O)cc1C(=O)O)c1ccccc1 5049358 AIRJIRXAVZEBNN-CYBMUJFWSA-N 299.326 3.223 0 50 CGAA CCc1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)cc1 5908904 YPZWNJUKRILYCT-YJBOKZPZSA-N 299.414 3.340 0 50 CGAA C[C@H]1[C@H](C)c2ccccc2N1NC(=O)Cc1ccccc1 13133547 WSUOATOSPAHMLQ-KBPBESRZSA-N 280.371 3.273 0 50 CGAA CCC[C@H](C)NC(=O)c1c(F)c(F)c(F)c(F)c1F 13329837 YECIFSFJFRETMT-YFKPBYRVSA-N 281.224 3.301 0 50 CGAA COc1ccc(OC[C@@H](C)NC(=O)c2cccc(C)c2)cc1 13672817 LXTJJJJDIOWYED-CQSZACIVSA-N 299.370 3.201 0 50 CGAA Cc1ccc(S(=O)(=O)NC[C@@H](C)c2ccccc2)cc1 16091287 OTIINXQFICMMCW-CQSZACIVSA-N 289.400 3.077 0 50 CGAA CCn1nncc1CN[C@H](c1ccccc1Cl)C(C)C 459386043 KLIYWVPXSWYYMX-HNNXBMFYSA-N 292.814 3.438 0 50 CGAA Cc1nc(N[C@H](C)c2ccnn2C)c2c(C)csc2n1 866251793 RIVGXAFJTYBLKD-SECBINFHSA-N 287.392 3.215 0 50 CGAA COc1cc(N[C@H](C)c2cnc[nH]2)c(OC)cc1Cl 1875285172 FRTAXZRJYSHXAZ-MRVPVSSYSA-N 281.743 3.253 0 50 CGAA Cc1nn(C)c(C)c1CNc1nccc2ccccc12 168703174 IBTWBRIGJFGBCC-UHFFFAOYSA-N 266.348 3.197 0 50 CGAA CC1(C)CC[C@@H](N2CCN(c3cccc(O)c3)CC2)C1 347368275 ZBIVBQUIKSSZQX-OAHLLOKOSA-N 274.408 3.093 0 50 CGAA CN1CC[C@@](C)(CNCc2[nH]c3ccccc3c2Cl)C1 952963020 HBCWEVCHUPOWEA-INIZCTEOSA-N 291.826 3.253 0 50 CGAA O=S(=O)(O)[C@H](Nc1ccccc1)c1ccccc1Cl 2386220 ABHCXUFNCUGABS-ZDUSSCGKSA-N 297.763 3.339 0 50 CGAA Fc1cnc(-n2cc(-c3cc(C(F)F)cs3)cn2)nc1 2325865071 LSMRJTRRWASJTF-UHFFFAOYSA-N 296.277 3.468 0 50 CGAA O=C(NCc1cccnc1)c1c(Cl)cccc1Cl 60738 IGEQBTRQRNVIDO-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccc([C@@H](CC(=O)O)[C@H]2CCOC(C)(C)C2)cc1 209068 TXLJOEPPAWCDRL-DZGCQCFKSA-N 292.375 3.459 0 50 CGAA biogenic Cc1cccc(NC(=O)C(Cl)(Cl)Cl)c1 238268 WJTMDWHORSRZQN-UHFFFAOYSA-N 252.528 3.304 0 50 CGAA CO[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 329209 ZGEBAJNWJOEVDJ-AWEZNQCLSA-N 259.280 3.152 0 50 CGAA COCc1nc2ccccc2n1C[C@@H]1CC1(Cl)Cl 572629 LRYNZFAMXVJSIH-VIFPVBQESA-N 285.174 3.377 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccsc1)CC(=O)N2 615833 CKXBTFXJKNDHJH-SNVBAGLBSA-N 289.356 3.239 0 50 CGAA Brc1cnc2cc(Br)cnc2c1 1020111 BHEMSCKUFBIJTI-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA c1cc(Nc2cccc3ccnn23)cc(-n2cccn2)c1 2356148732 PJCLETQZNREPRQ-UHFFFAOYSA-N 275.315 3.264 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc2[nH]cc(C=O)c12 2541465 XKYBSNNENLRYPN-UHFFFAOYSA-N 260.293 3.327 0 50 CGAA CCOc1cccc(NC(=O)c2ccc(OC)cc2)c1 2771719 RUQLKMYPVXZLFV-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA O=C(c1cccs1)N1CCC(N2CCCCCC2)CC1 2782685 MWBJQPFRDPLGPR-UHFFFAOYSA-N 292.448 3.229 0 50 CGAA O=C(CCCOc1ccccc1)N1CCc2ccccc2C1 4197600 BBWBVFUAZMADON-UHFFFAOYSA-N 295.382 3.431 0 50 CGAA CN1CCC[C@H](OC(=O)c2ccc(Cl)cc2Cl)C1 4802700 NXZOKQXDMWYTLD-JTQLQIEISA-N 288.174 3.244 0 50 CGAA COc1ccc(Nc2nc(C)c3c(n2)CCCC3=O)cc1 10156626 NNWQMZAGIBEYHT-UHFFFAOYSA-N 283.331 3.056 0 50 CGAA O=c1cc(-c2ccccc2)nc2ccc(Cl)cn12 55104402 DBDKMOMFYHUGOE-UHFFFAOYSA-N 256.692 3.015 0 50 CGAA Cc1nc(Nc2ccccc2)nc2c1C(=O)C[C@@H](C)C2 20101818 GECXMPNIKAMQAQ-JTQLQIEISA-N 267.332 3.294 0 50 CGAA Fc1ccc([C@@H]2OCC[C@@H]2N[C@H]2CCCSC2)cc1F 252487385 WFIOYOKVOVTRIX-CQDKDKBSSA-N 299.386 3.280 0 50 CGAA C[C@H](c1ccon1)N(C)C(=O)CCCOc1ccccc1 215544685 AJLHBYDTIGEICK-CYBMUJFWSA-N 288.347 3.053 0 50 CGAA O=C(c1ccncc1F)N1CCC[C@@H]1c1ccc(F)cc1 78076020 FTECBFUVBWYKAL-OAHLLOKOSA-N 288.297 3.337 0 50 CGAA CN(Cc1ccc(F)c(F)c1)C(=O)N[C@H]1CC12CCCC2 428943504 DVNFBLVLJXZQQA-AWEZNQCLSA-N 294.345 3.439 0 50 CGAA CCN(C(=O)Nc1ccccc1-n1ccc(C)n1)C(C)C 151151533 ZCHSVXFHNFCAAE-UHFFFAOYSA-N 286.379 3.443 0 50 CGAA Cc1ncc(CN2CC[C@@H](c3cccc(Cl)c3)C2)[nH]1 215136898 BTEIRODIUARPEE-CYBMUJFWSA-N 275.783 3.361 0 50 CGAA CO[C@H]1CCN(Cc2ccccc2OCc2ccccc2)C1 216443304 KNLNYZZNCGFBGK-SFHVURJKSA-N 297.398 3.486 0 50 CGAA C[C@H](NCc1ccnc(N2CCCC2)c1)c1ccco1 131485394 ZCQWYIDEKIGQJO-ZDUSSCGKSA-N 271.364 3.126 0 50 CGAA O=C(O)[C@@H]1C[C@H]1c1ccc(Br)cc1Cl 161065367 SOTKSUVHBCTUEP-JGVFFNPUSA-N 275.529 3.291 0 50 CGAA CCC1(CC)[C@@H](NC(=O)Nc2ncc(C)s2)C[C@@H]1OC 178579270 JSRCLPRNWOIOHV-QWRGUYRKSA-N 297.424 3.167 0 50 CGAA COC[C@H](NC(=O)c1cc2cc(F)ccc2s1)C1CC1 178889241 KPVVNLZKDGCRBF-LBPRGKRZSA-N 293.363 3.195 0 50 CGAA COc1cccc([C@@H]2CCN2CCCc2cccnc2)c1 244758140 OTBXSZLHHSOOFK-SFHVURJKSA-N 282.387 3.470 0 50 CGAA C[C@H](C(=O)Nc1ccc(C(F)(F)F)cn1)n1cccc1 263588660 WVKTUCJDEZFBNV-SECBINFHSA-N 283.253 3.102 0 50 CGAA CC(C)N(CCc1nccs1)c1ncncc1Cl 170615133 GKRKWFDBWIDYFB-UHFFFAOYSA-N 282.800 3.044 0 50 CGAA Cc1nnc(CN2CCN(C(C)(C)C)c3ccccc32)o1 190110372 NKFQTXIUSUJTRZ-UHFFFAOYSA-N 286.379 3.003 0 50 CGAA CC[C@H](CC(F)(F)F)Nc1ncnc2c1ncn2C1CC1 644864579 WRSQJWRPEOSAKR-MRVPVSSYSA-N 299.300 3.304 0 50 CGAA O[C@@H]1CCN(c2ncc(-c3ccccc3)s2)CC1(F)F 664259022 KGHWERCKVGQELV-GFCCVEGCSA-N 296.342 3.016 0 50 CGAA COCC(C)(C)N(C)C(=O)/C=C(\C)c1ccccc1F 585085964 MLCZIDRZRDLSMD-ZRDIBKRKSA-N 279.355 3.112 0 50 CGAA C[C@H]1CN(Cc2cc3ccccc3n2C)CC[C@]1(O)C1CC1 212870059 NHENHYRAAJYNIL-IFXJQAMLSA-N 298.430 3.161 0 50 CGAA CCCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 4918390 QKBMZVAPRAVVJL-UHFFFAOYSA-N 269.772 3.414 0 50 CGAA c1cc2c(cn1)[C@H](c1ccc3c(c1)OCO3)CCC2 1772702788 LLWTVJDEWXSGKR-ZDUSSCGKSA-N 253.301 3.279 0 50 CGAA C[C@H](NS(=O)(=O)Cc1ccc(F)cc1)c1ccccc1 12383897 CTZPGZYEXQBNLL-LBPRGKRZSA-N 293.363 3.006 0 50 CGAA O=c1cc(/C=C/c2ccc3c(c2)OCO3)[nH]c2ccccc12 15016947 SICVHBAOKGNLCR-FNORWQNLSA-N 291.306 3.427 0 50 CGAA Cc1ccccc1[C@H](c1nc(C(C)C)no1)N(C)C 200504709 KTFGAKMXTZECPV-CYBMUJFWSA-N 259.353 3.152 0 50 CGAA CC(C)[C@@H]1COC(C2(C3=N[C@H](C(C)C)CO3)CCCC2)=N1 208194514 VZFCYSTXXNIPPR-KBPBESRZSA-N 292.423 3.453 0 50 CGAA CCc1cc2c(N[C@@H](CC(C)C)C(=O)O)ncnc2s1 237044 XXBPWJRZQSBFBA-NSHDSACASA-N 293.392 3.165 0 50 CGAA O=C(O)c1ccn(COc2ccc(-c3ccccc3)cc2)n1 2537651 ZCDUQPUTLVYTPV-UHFFFAOYSA-N 294.310 3.285 0 50 CGAA in-vitro O=C(Nc1nccc2cc[nH]c12)C12CCC(CC1)C2 628645841 UZDSKCHGSJUOAL-UHFFFAOYSA-N 255.321 3.082 0 50 CGAA O=C(c1ccccc1)[C@H]1C[C@H]1C(=O)c1ccccc1 18257937 GORKAYCJASPOSC-GASCZTMLSA-N 250.297 3.388 0 50 CGAA Cc1cn([C@H](C)c2ccccc2)nc1NC(=O)NCC1CC1 252484527 FYRBWBCHFLFCRI-CYBMUJFWSA-N 298.390 3.332 0 50 CGAA Cc1noc(C)c1CNC(=O)C[C@H]1CCCc2ccccc21 264546665 NPXFZAOCLZMHMU-OAHLLOKOSA-N 298.386 3.418 0 50 CGAA Cc1cccc2cc(C(=O)N3CCc4ncccc4C3)[nH]c12 1875252407 RMQAKWZGFPOFIZ-UHFFFAOYSA-N 291.354 3.070 0 50 CGAA CCNCc1cc(-c2ccccc2CO)ccc1F 904809590 TUPOVZPZKNIMIS-UHFFFAOYSA-N 259.324 3.095 0 50 CGAA Cc1ccc(C(=O)Nc2cccc([C@H](O)C(F)(F)F)c2)[nH]1 2325874317 IGJRJQMLYFHXFP-LBPRGKRZSA-N 298.264 3.171 0 50 CGAA O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl 29255 VLEIQGPILMTUBQ-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA O=Cc1cccn1-c1ncc(C(F)(F)F)cc1Cl 167869 YKDLDMXRWLLZKB-UHFFFAOYSA-N 274.629 3.357 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cccs2)c(C)c1 241719 HPAGLMSDFXMTMX-UHFFFAOYSA-N 267.375 3.166 0 50 CGAA CCOc1ccc(C)cc1S(=O)(=O)NC1CCCCC1 384743 BHMIZOQTYZPFHP-UHFFFAOYSA-N 297.420 3.005 0 50 CGAA Nc1ccccc1-n1nc2ccc3ccccc3c2n1 410210 WMCKDNPVZDYHGP-UHFFFAOYSA-N 260.300 3.156 0 50 CGAA CCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 448005 KAXQICHKDANTBV-UHFFFAOYSA-N 285.299 3.036 0 50 CGAA O=C(O)c1cnn(-c2ccccc2)c1-c1ccccc1 2578152 XFYHUVOWHZCRFB-UHFFFAOYSA-N 264.284 3.238 0 50 CGAA O=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 4739220 ORMHXVWMFVNOFO-UHFFFAOYSA-N 290.702 3.430 0 50 CGAA C[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)no1 8700508 AQORUKNDPRTBDD-ZETCQYMHSA-N 257.211 3.414 0 50 CGAA CCc1ccc(CC(=O)Nc2ccc3c(c2)OCCO3)cc1 10812592 CHTJWEOPZGWSSG-UHFFFAOYSA-N 297.354 3.201 0 50 CGAA Fc1ccccc1CNCCc1ccc2c[nH]nc2c1 341266658 LCGXMROLKIAIKZ-UHFFFAOYSA-N 269.323 3.034 0 50 CGAA CC(=O)c1ccccc1C(=O)N1CCSC(C)(C)CC1 279380252 UFRFBNVXAXHRBQ-UHFFFAOYSA-N 291.416 3.247 0 50 CGAA CCSC[C@H](C)NCc1nncn1C1CCCCC1 67804137 POHGTHVIJIKIJP-LBPRGKRZSA-N 282.457 3.015 0 50 CGAA COc1ccc(CN2CCC[C@H]2c2cccnc2)cc1OC 348926870 YVIWOYJFMXZLPP-INIZCTEOSA-N 298.386 3.436 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2C)cc1 20276163 KNKDTMISKSLNKI-CQSZACIVSA-N 296.370 3.060 0 50 CGAA C[C@H](Oc1ccccc1-c1ccccc1Cl)C(N)=O 67867650 ZBQYEAVXAAPFOC-JTQLQIEISA-N 275.735 3.260 0 50 CGAA CNC(=O)c1ccc(-c2ccc(OC)c3ncccc23)s1 67821590 UDRZZJCRAUBJAA-UHFFFAOYSA-N 298.367 3.332 0 50 CGAA CCn1cc(C(=O)Nc2ccc(Cl)cc2Cl)cn1 356085 FDKHKUMOTHCPKK-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA CCCO[C@@H]1CCCN(Cc2c(OC)ccc(F)c2F)C1 215711732 HCNVLIPCCVLTRX-GFCCVEGCSA-N 299.361 3.364 0 50 CGAA CCc1ccc([C@@H]2CC(=O)Nc3c2c(O)nn3C(C)C)cc1 72117307 VSRQDDDSJVLMFC-ZDUSSCGKSA-N 299.374 3.206 0 50 CGAA C[C@@H]1CCC[C@H](NC(=O)NC2CCCCC2)[C@@H]1C 4651087 IUUBNKKVSOOUNS-BZPMIXESSA-N 252.402 3.443 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2CCC[C@@H]2C1)c1cncnc1C1CC1 333206014 SGEKCAAWGXLREP-IACUBPJLSA-N 285.391 3.053 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1ccc(COC)s1 215515295 KWRCHSIXGXEYMG-LBPRGKRZSA-N 279.405 3.465 0 50 CGAA COC(=O)c1sc(Br)cc1Br 83351209 LVSJAZBOGSEUKI-UHFFFAOYSA-N 299.971 3.060 0 50 CGAA Cc1cc(CC(=O)N2CCCCC[C@@H]2c2ccco2)on1 91391310 AOAAPWKUPQBARD-CQSZACIVSA-N 288.347 3.262 0 50 CGAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)ccc1Cl 96131552 AZOKOJUSJNQKQG-SNVBAGLBSA-N 264.712 3.202 0 50 CGAA CCc1nc(C)c(C(=O)Nc2ccc3scnc3c2)o1 339687246 HTECCVQKUFTYCG-UHFFFAOYSA-N 287.344 3.407 0 50 CGAA Nc1cccc(C(=O)N2CCSC[C@H]2c2ccccc2)c1 178384119 MSEDWAXKFIEJEF-INIZCTEOSA-N 298.411 3.199 0 50 CGAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2ncc[nH]2)C1 91663081 BSAPEALJAGHWHU-MRXNPFEDSA-N 275.396 3.285 0 50 CGAA CC1(C)CN(C(=O)CC[C@H]2CCCNC2)c2ccccc21 621639108 LLSVHBBCOISXTR-CQSZACIVSA-N 286.419 3.091 0 50 CGAA Fc1ccc(CN2CCCN(Cc3ccoc3)CC2)cc1 768227900 HONCRHGTZPMDLK-UHFFFAOYSA-N 288.366 3.127 0 50 CGAA Oc1cccc(CN2C[C@H]3C4CCC(CC4)[C@H]3C2)c1 71763562 LIGASLHGXYXZEQ-KZNFOHLHSA-N 257.377 3.260 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2sccc2C)c(O)n1 680402781 VQVJYMSJTZWFHM-WDEREUQCSA-N 288.372 3.208 0 50 CGAA COc1ccc(OC(F)F)c(CN[C@@H](C)c2cnco2)c1 1615588875 UFYCJSJYRAWMRO-VIFPVBQESA-N 298.289 3.135 0 50 CGAA O=C(Cc1nc(C2CC2)n[nH]1)Nc1ccc2ccccc2c1 1628548243 NYBSUHGJJHCCIW-UHFFFAOYSA-N 292.342 3.017 0 50 CGAA CC(=O)NC(C)(C)C[C@@H](C)NCc1cc(C)ccc1C 1506404291 CCHCOZNVCAACGU-CQSZACIVSA-N 276.424 3.086 0 50 CGAA Cc1nn[nH]c1C(=O)N(C)[C@H](C)c1ccc2ccccc2c1 1506396874 MJGBINRRJMMFGZ-GFCCVEGCSA-N 294.358 3.100 0 50 CGAA CCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1C 453028 DVDPFUMUVHIWGI-UHFFFAOYSA-N 280.707 3.379 0 50 CGAA CCC[C@@H](C)NC(=O)c1cc(Cl)ccc1OC 455709 SPJULMSZAGSHDJ-SECBINFHSA-N 255.745 3.267 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCCC[C@H]2C)c1C 3249994 GFZRRHNYHUDQBP-CYBMUJFWSA-N 295.448 3.483 0 50 CGAA COc1ccc(C[C@@H](C)NCCc2ccccc2OC)cc1 12383623 RQOHWKOBAUPFCN-OAHLLOKOSA-N 299.414 3.467 0 50 CGAA O=C(c1cnc(Cl)c(Cl)c1)N1CCCCC1 19262921 AXSJDGHQFMXGFL-UHFFFAOYSA-N 259.136 3.015 0 50 CGAA c1ccc(-c2noc(-c3cc4ccccc4cn3)n2)nc1 19300428 OKQPTAGVKXAKED-UHFFFAOYSA-N 274.283 3.347 0 50 CGAA COc1cc(OC)cc(C(=O)N2c3ccccc3C[C@H]2C)c1 998898 IUKIIQSTRNFNQT-GFCCVEGCSA-N 297.354 3.295 0 50 CGAA CCCSc1nc2sc3c(c2c2nncn12)CCC3 2867314 IPVBTCXZRCRXNQ-UHFFFAOYSA-N 290.417 3.330 0 50 CGAA Fc1ccc(CNC(=S)NCCc2ccccc2)cc1 4600453 AHDIHHQPPHOYEV-UHFFFAOYSA-N 288.391 3.033 0 50 CGAA O=C(O)COc1ccc2occ(C(=O)c3ccccc3)c2c1 210167 KBXOJEAZTMJGBZ-UHFFFAOYSA-N 296.278 3.127 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1F 459163 BKBBFJYGOQZXND-NSHDSACASA-N 289.306 3.240 0 50 CGAA c1ccc(C2=NC3(CCNCC3)N=C2c2ccccc2)cc1 25336386 HBIZCFAKHMPUJF-UHFFFAOYSA-N 289.382 3.058 0 50 CGAA in-vitro O=C(C1CC2(CC2)C1)N1CC[C@H](c2cccs2)C1 1875315642 BYRRQTDYAPFLMN-NSHDSACASA-N 261.390 3.254 0 50 CGAA CC(C)c1nc(Cn2cnc3ccsc3c2=O)cs1 31654577 WZXGOXBFNNTYEI-UHFFFAOYSA-N 291.401 3.086 0 50 CGAA C[C@@H](C(=O)O)N(C)Cc1ccc(Cl)c(C(F)(F)F)c1 263439236 VUWVGOHUNJRCQX-ZETCQYMHSA-N 295.688 3.264 0 50 CGAA FC1(F)CC([C@H]2CN([C@@H]3C[C@@H]3c3ccccc3)CCO2)C1 2325790877 RSBANAJJFXDFMV-BZUAXINKSA-N 293.357 3.289 0 50 CGAA CC1(C)C[C@H](CCC(=O)Nc2ccccc2Cl)C(=O)O1 209129 QVGRTRPBPPTWIF-JTQLQIEISA-N 295.766 3.400 0 50 CGAA CCC(=O)N[C@H](C)c1ccc(Br)cc1 295656 BSUFDDTVAJOKOR-MRVPVSSYSA-N 256.143 3.036 0 50 CGAA O=C(c1cc2c(ccc3ccccc32)o1)N1CCOCC1 6701848 FJFOCGKSXQQSCA-UHFFFAOYSA-N 281.311 3.058 0 50 CGAA CC(C)c1nnc(CN2C[C@@H](C)[C@@H]2c2ccccc2)n1C 222085137 PYBXVHUTCHYDNS-CZUORRHYSA-N 284.407 3.132 0 50 CGAA Cc1ccc(CN2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1 100615849 UHGCEAWGKVKSQP-SLFFLAALSA-N 296.458 3.325 0 50 CGAA CN(CCN[C@H]1CCCc2c(O)cccc21)c1ccccc1 225402922 DVLSRRXJIIBOQD-SFHVURJKSA-N 296.414 3.496 0 50 CGAA NCCN[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 22917467 FTVSEGQKCYXAEW-OAHLLOKOSA-N 278.758 3.117 0 50 CGAA Cc1ccc(CN(CCN(C)C)Cc2nccs2)s1 55359603 SQUJFKVYGWZNOZ-UHFFFAOYSA-N 295.477 3.077 0 50 CGAA OCc1ccccc1-c1ccc(O)c(-c2ccno2)c1 67688983 FCKWILMCXXBOTG-UHFFFAOYSA-N 267.284 3.207 0 50 CGAA COCC1(Nc2cc(C)nc(-c3cccnc3)n2)CCCC1 65408453 PIPDHAZJTUDBRK-UHFFFAOYSA-N 298.390 3.218 0 50 CGAA C[C@H](N[C@H](C)CCc1ccccc1)[C@@H](O)c1ccc(O)cc1 57422 PTGXAUBQBSGPKF-ZRGWGRIASA-N 299.414 3.425 0 50 CGAA biogenic,world CSc1ccccc1C(=O)N[C@H]1COC2(CCCC2)C1 219938955 MHIWRQAKGCYIAG-GFCCVEGCSA-N 291.416 3.240 0 50 CGAA CCO[C@H](C)C(=O)N(Cc1c(F)cccc1Cl)C1CC1 75882818 KVFUGBCPDIDUNM-SNVBAGLBSA-N 299.773 3.395 0 50 CGAA FC(F)(F)c1cccnc1N1CC[C@@]2(CCCOC2)C1 376489503 VYKAEQOKFBTCJM-ZDUSSCGKSA-N 286.297 3.107 0 50 CGAA C[C@]1(C(=O)Nc2cccc3ncccc23)CCCCO1 334513547 KDHSBJHYRQGOFH-MRXNPFEDSA-N 270.332 3.133 0 50 CGAA O=C(O)CCCCC/C=C\CO[C@H]1CCCCO1 43763984 MKGQEWYBIRMAEK-HJHHMULASA-N 256.342 3.121 0 50 CGAA COc1cc(C)c(-c2c(OC)cc(C)cc2OC)cn1 426693820 RKTHEWPBZSQPDZ-UHFFFAOYSA-N 273.332 3.391 0 50 CGAA C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](N)c1ccnc2ccccc12 142747351 ILZIKKYERYJBJZ-QAMTZSDWSA-N 293.414 3.131 0 50 CGAA COC(=O)C1(c2cccc(Br)c2)CCC1 97756791 JIJJFPCPCIAIRE-UHFFFAOYSA-N 269.138 3.044 0 50 CGAA Clc1ccc2c(N[C@H]3CCCOCC3)ncnc2c1 182711012 KAPYPRODWJDPKD-NSHDSACASA-N 277.755 3.264 0 50 CGAA CC(C)(CNC(=O)c1c[nH]nc1C1CC1)c1cccs1 184408727 CRRCJUPNABKYLI-UHFFFAOYSA-N 289.404 3.056 0 50 CGAA CCc1cn[nH]c1[C@H]1CCCN(Cc2ccc(C)o2)C1 299767899 XTCCQMHZPXVQBY-AWEZNQCLSA-N 273.380 3.253 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N[C@H]1CC2(CCC2)Oc2ccccc21 685939603 PMGBTZCURJUXIL-BNOWGMLFSA-N 271.360 3.205 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2cc(C=O)ccc21 91692779 UDIUSIJWIQNTJJ-UHFFFAOYSA-N 261.321 3.187 0 50 CGAA in-vitro Cn1cc(CNc2cccc(NCC(F)(F)F)c2)cn1 585118473 QBXMJBURSRCIMP-UHFFFAOYSA-N 284.285 3.006 0 50 CGAA CC(C)(C)c1cc(CN[C@@H]2CCC[C@H]2OC(F)F)no1 685584940 VZTCHNHYDHYFOI-GHMZBOCLSA-N 288.338 3.222 0 50 CGAA Cc1nnc2ccc(N[C@@H]3CCC[C@H]3C(C)(C)C)nn12 665751733 OUNOBIMHECHDPZ-VXGBXAGGSA-N 273.384 3.059 0 50 CGAA CCCOc1ccccc1-c1nc(C)c(C(=O)NC)s1 194436294 JYZAYSTUTXWAEP-UHFFFAOYSA-N 290.388 3.267 0 50 CGAA Cc1sc2ncnc(NCC[C@@H]3CCCN3C)c2c1C 65393733 XWOUPZVAWZATSH-LBPRGKRZSA-N 290.436 3.204 0 50 CGAA C[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](C(=O)O)C1 86790461 GHZVTMQTPHETSA-KOLCDFICSA-N 287.281 3.173 0 50 CGAA CCc1nc(SCC2([C@H]3CCCCO3)CCC2)n[nH]1 1643621721 NLVMWQYPKXYCAM-LLVKDONJSA-N 281.425 3.199 0 50 CGAA c1nscc1-c1cc2c(s1)C1(CCNCC1)OCC2 1857725018 JABYSHFZDBIISY-UHFFFAOYSA-N 292.429 3.023 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)c1ccncc1 43176 QVVFZIJFXFRWNP-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2ccco2)cc1 37773 MTRAVDMFUGBQBM-UHFFFAOYSA-N 258.321 3.378 0 50 CGAA COCC1(CN[C@H](C)CN2CCCCCC2)CCCC1 1506405512 JMORXFIBUXXMBO-MRXNPFEDSA-N 282.472 3.047 0 50 CGAA Cc1nc[nH]c1-c1nccn1[C@@H](C)c1ccsc1 1875247745 QJUDFLJYFACMGE-JTQLQIEISA-N 258.350 3.252 0 50 CGAA COc1ccc(Cl)cc1NC(=O)Nc1cc(C)on1 621562 OUFKLBMVWQMDQO-UHFFFAOYSA-N 281.699 3.289 0 50 CGAA Cc1ccc(C(=O)NC2(CC(=N)O)CCC2)c(Cl)c1 332418910 DOUSVYOPNAZBLH-UHFFFAOYSA-N 280.755 3.226 0 50 CGAA Clc1ccc(CN2CCCC[C@@H]2c2nc[nH]n2)s1 334174955 BVULISTXHVBARM-SNVBAGLBSA-N 282.800 3.247 0 50 CGAA C[C@@H](CO)C1CCN(c2ncc(C(F)(F)F)s2)CC1 651430066 CIHBRBRBAALECQ-QMMMGPOBSA-N 294.342 3.007 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc(Br)n1 21985025 WZDMEUOIVUZTPB-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA in-vitro CC(C)=CCC[C@@H](C)NCc1cnc(Cl)n1C 848555125 LUUQXMYUROSZTN-LLVKDONJSA-N 255.793 3.298 0 50 CGAA C[C@@H](NC(=O)NC(=O)c1ccc(F)cc1)c1ccccc1 451299 RMLBSIRZKFOEDU-LLVKDONJSA-N 286.306 3.026 0 50 CGAA COc1ccc(-c2nc(CN3CCCCC3)ccc2O)cc1 5257201 GVHFIOFXWMUXGR-UHFFFAOYSA-N 298.386 3.449 0 50 CGAA Cc1ccc(-c2noc(-c3ccc4c(c3)OCCO4)n2)cc1 12274835 GSZYIXVLASTGKI-UHFFFAOYSA-N 294.310 3.483 0 50 CGAA CCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 2872642 CSEZBKZLWAWEHQ-UHFFFAOYSA-N 299.326 3.456 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 4275573 IYAJNLOVCXPOFI-LLVKDONJSA-N 260.318 3.039 0 50 CGAA Cc1cccc(C)c1NC(=O)CN1CCc2ccccc2C1 6701758 VHGCUOSRWYIWGP-UHFFFAOYSA-N 294.398 3.300 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2ccccc2C)c1 6726424 KUECWOZLUVIZTG-CQSZACIVSA-N 283.371 3.424 0 50 CGAA CC(C)(C)c1noc([C@]2(C)CC(c3ccccc3)=NO2)n1 874435028 JWSKYPINKMHMDB-INIZCTEOSA-N 285.347 3.407 0 50 CGAA C/C(=C\c1ccc(C)cc1)C(=O)N1CC[C@H](c2cc[nH]n2)C1 1775987546 VBGOALCLHNQUGH-UKYUDJEDSA-N 295.386 3.138 0 50 CGAA CC[C@@H](N[C@H]1CC[C@@H](O)CC1)c1ccc(F)cc1F 1775987804 OOAIUHCNKZYDID-TYNCELHUSA-N 269.335 3.309 0 50 CGAA C=CC(=O)N(c1cc(C)ccc1C)C1CCOCC1 1776007335 XNBLMEVLTDVPCU-UHFFFAOYSA-N 259.349 3.001 0 50 CGAA O=C1NCc2ccc(OCCc3cccc(F)c3)cc2N1 1776003544 WUHPIZSKSSMBLY-UHFFFAOYSA-N 286.306 3.082 0 50 CGAA C[C@@H]1CN(Cc2cnc3ccccc3n2)CCC1(F)F 660567920 ZZTVDXYWOOZZRU-LLVKDONJSA-N 277.318 3.107 0 50 CGAA CC(C)c1occc1C(=O)NC[C@]12CCCN[C@H]1CCC2 2325795097 DQTSXIOMTAUJPS-YOEHRIQHSA-N 290.407 3.055 0 50 CGAA Cc1ccc(-c2ccc3c(c2)C(=O)NCCO3)c(F)c1F 2325861422 PDIFATFOJVQVSU-UHFFFAOYSA-N 289.281 3.062 0 50 CGAA CC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 28988 CBJCIYFHBWSWOD-UHFFFAOYSA-N 269.300 3.499 0 50 CGAA biogenic Cc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1 68199 SJRYTSWIRMCSBP-UHFFFAOYSA-N 293.322 3.031 0 50 CGAA O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1 205262 YFISMSIEWANYHE-UHFFFAOYSA-N 264.328 3.027 0 50 CGAA COc1ccccc1CNC(=O)c1ccc(Cl)cc1 299593 HTNRAAMUTPRLIX-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(C(=O)Cc1ccsc1)C2 2356143847 YAQZZAHDZVWGCR-GDBMZVCRSA-N 293.432 3.098 0 50 CGAA COc1ccc(C(=O)CC(=O)c2cc(C)ccc2O)cc1 100663002 VCEIXMZBKPBKQX-UHFFFAOYSA-N 284.311 3.165 0 50 CGAA CCN(Cc1ccncc1)c1nc(C)nc2sccc12 55183121 KRSPHLSLSHTDGW-UHFFFAOYSA-N 284.388 3.421 0 50 CGAA Cc1nc(N2CCC[C@@H](c3ccn[nH]3)C2)c2ccsc2n1 67674631 VXFHFPKEYLKKMC-LLVKDONJSA-N 299.403 3.107 0 50 CGAA COCC[C@H]1CCCCN1Cc1cccc(C(C)=O)c1 65467847 DFCPYWMAOQXQMA-QGZVFWFLSA-N 275.392 3.280 0 50 CGAA c1cc(CSCc2nc(-c3cncs3)no2)ccn1 350907661 KREBHHOHHSQLTD-UHFFFAOYSA-N 290.373 3.022 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 35828038 IDSXSDKKHIFZOV-ZNMIVQPWSA-N 275.392 3.267 0 50 CGAA Cc1nn([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1Cl 2780930 HNHKKOYKOKGXLH-IRUJWGPZSA-N 283.803 3.101 0 50 CGAA C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NC1CC1 2761246 XFDUMXPHPXWCMQ-ZETCQYMHSA-N 274.147 3.039 0 50 CGAA COc1ncccc1N[C@@H]1CCN([C@@H](C)c2ccccc2)C1 230280576 QOQVHAKZOIODLQ-GOEBONIOSA-N 297.402 3.338 0 50 CGAA CC1(C)[C@@H](C(=O)Nc2cccc(F)c2)CC[C@@]1(C)C(=O)O 4717956 AOXBTQRAYTUQPX-WBMJQRKESA-N 293.338 3.291 0 50 CGAA Cc1cc(CN2CCCC[C@H]2CCc2ccccn2)on1 215954928 XGRJZAZAWMYZTP-INIZCTEOSA-N 285.391 3.365 0 50 CGAA C[C@H](c1cccnc1)N(C)C(=O)c1ccc2c(c1)CCC2 122114894 DNYMVQSMCQCDLI-CYBMUJFWSA-N 280.371 3.404 0 50 CGAA CC[C@@](C)(CO)NCc1cc2ccccc2cc1OC 449220148 PMKDYDSZGLQAJT-KRWDZBQOSA-N 273.376 3.099 0 50 CGAA CC(=O)c1ccc(C(=O)N2CC[C@@H](c3ccco3)C2)cc1 363522678 JVCFEQCEBZCZOF-OAHLLOKOSA-N 283.327 3.112 0 50 CGAA CCc1cc([C@H](C)Nc2cc(CC)nc3ccnn23)on1 72409287 MQVFIBBPLYGFKO-JTQLQIEISA-N 285.351 3.015 0 50 CGAA FC1(F)CC[C@@H](c2noc(C34CCCN3CCC4)n2)C1 334974531 MDPXHKXDXGWHHC-SNVBAGLBSA-N 283.322 3.057 0 50 CGAA Cc1ccc(-c2nccn2[C@H](Cc2ccccc2)C(=O)O)o1 71745358 REUPFLCXCSAZAP-CQSZACIVSA-N 296.326 3.320 0 50 CGAA CC(=O)N(C)c1cccc(NC(=O)c2ccccc2C)c1 44821708 YBPBXNMMAQKBAZ-UHFFFAOYSA-N 282.343 3.230 0 50 CGAA CCS[C@@H](C)C(=O)NCc1c(C)ccc2ncccc12 221444437 HTUQWSGGUSPFGE-LBPRGKRZSA-N 288.416 3.301 0 50 CGAA O=C(NCCCC[C@H]1CCCO1)c1ccnc2ccccc12 223049490 FZNHFEIYTVQZLP-AWEZNQCLSA-N 298.386 3.314 0 50 CGAA N=c1[nH][nH]c2ccc(-c3cc(F)cc4cccnc34)cc12 426589701 CCXLMANEZYWLIE-UHFFFAOYSA-N 278.290 3.330 0 50 CGAA CCN(Cc1cncs1)[C@H]1CCCc2cccnc21 225529048 XZZLZERNQAGOLN-AWEZNQCLSA-N 273.405 3.438 0 50 CGAA Cc1cc(-c2ccc(CO)cc2)cc2sc(N)nc12 96138511 NDDBWNFZVJFUQG-UHFFFAOYSA-N 270.357 3.346 0 50 CGAA Cc1nc(C)c(C(=O)NC[C@@H](C)c2ccc(Cl)cc2)o1 97757936 DOXBLVFVMUUVMV-SECBINFHSA-N 292.766 3.478 0 50 CGAA O=C1c2ccccc2OC[C@@H]1CNCCCc1ccccc1 96026778 ZNOXNVPRZVIWQV-INIZCTEOSA-N 295.382 3.100 0 50 CGAA COCCC1CCN(Cc2ccnn2-c2ccccc2)CC1 529638393 RYJYMBPAMRVKFK-UHFFFAOYSA-N 299.418 3.121 0 50 CGAA Cc1cc(=O)c2ccccc2n1CC[C@@H]1CCCCN1C 95385955 LXCSMROIUSHJQK-HNNXBMFYSA-N 284.403 3.184 0 50 CGAA C[C@@H]1C[C@@H](c2cccnc2)N(C(=O)NCc2ccccc2)C1 182777455 GSGLQORSFGPVRM-PBHICJAKSA-N 295.386 3.374 0 50 CGAA O[C@@H]1CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1 601012555 KZHPUOOVICRESI-ZWKOTPCHSA-N 267.372 3.212 0 50 CGAA C[C@@H](CCc1ccco1)N[C@@H](CO)c1ccc(F)cc1 271476127 MPOXFVOQCGDZGW-LRDDRELGSA-N 277.339 3.063 0 50 CGAA CCn1ncc(C)c1NC(=O)CCc1ccccc1C 618440982 DWCHEAVQSIBBFE-UHFFFAOYSA-N 271.364 3.091 0 50 CGAA O=C(O)c1ccc(-c2ccccc2)nc1N1CCCC1 49859932 LOQOEJKDFRIVEK-UHFFFAOYSA-N 268.316 3.047 0 50 CGAA CCCCn1nnc2cc(Br)c(F)cc21 85477101 QWRAKOSNIFRRIX-UHFFFAOYSA-N 272.121 3.133 0 50 CGAA in-vitro COc1ccc(N[N+](=O)c2ccc(OC)cc2)cc1 98044904 DNTJQQOIWMGMSY-UHFFFAOYSA-N 259.285 3.141 0 50 CGAA in-vitro COc1cccc2c1CN([C@@H](C)c1ccc(C(=O)O)o1)C2 629373773 OXYSPDZODYFXLS-JTQLQIEISA-N 287.315 3.063 0 50 CGAA CC(=O)c1cc(F)ccc1N1C[C@@H](C)O[C@H](C2CC2)C1 408524169 YQQKIIMHXGKDJR-HWPZZCPQSA-N 277.339 3.032 0 50 CGAA Cc1ccnc(CSc2nc(C)c(C3CC3)c(O)n2)c1 631023050 FZLFQGDYPLISQX-UHFFFAOYSA-N 287.388 3.364 0 50 CGAA C[C@@H]1C[C@H](C(=O)Nc2nc3ccsc3s2)CCO1 272043768 YLIRBUIYDHIXAA-HTQZYQBOSA-N 282.390 3.111 0 50 CGAA O=C([C@H]1CC=CCC1)N1CC2(CCOCC2)c2ccccc21 189845697 XILSYOOWQHBTSS-HNNXBMFYSA-N 297.398 3.438 0 50 CGAA Cc1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ns1 656034676 JAXFVXFMLZRIOO-UHFFFAOYSA-N 298.371 3.367 0 50 CGAA CCOc1ccc(N[C@@H]2CCCOCC2)c(F)c1 585087288 SMIPQLFYROGPJO-LLVKDONJSA-N 253.317 3.205 0 50 CGAA C[C@H](C(=O)N1CCCC[C@@H]1Cc1ccc(O)cc1)C1CC1 1616038632 JWMDMRMOBGTVQD-XJKSGUPXSA-N 287.403 3.362 0 50 CGAA CC[C@@H]1C[C@H](n2ccnc2-c2scnc2C)CCN1 1875249013 DXXWJHAOHGRAMX-VXGBXAGGSA-N 276.409 3.018 0 50 CGAA COc1cccc(C=O)c1OCc1ccc(F)cc1 151832 SUGIMJBUGPNAAC-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro COC(=O)c1sccc1NC(=O)/C=C/c1ccc(C)o1 474775 BMCGBCZHYCICFN-AATRIKPKSA-N 291.328 3.088 0 50 CGAA CCc1cc(O)ccc1-c1ccc(CC(=O)N(C)C)cc1 1772712744 XWOYIDSFFCOXFL-UHFFFAOYSA-N 283.371 3.252 0 50 CGAA CCOc1ccc(C(=O)N2CCC(C)CC2)c(OCC)c1 14646753 FVLVBLWEOHLCBM-UHFFFAOYSA-N 291.391 3.356 0 50 CGAA O=C(Nc1ccc(O)c(F)c1)OCc1ccccc1 202578227 YNFRFOBKURFOTB-UHFFFAOYSA-N 261.252 3.280 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2cccc(C)c2)c1 4837794 FTPIQRXFWMJSFX-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA CCC(=O)Oc1cccc(C(=O)Nc2ccccc2)c1 4868704 AKECZUGXHKYXAY-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA Cc1noc(C(=O)N[C@H](C)c2ccccc2)c1Cl 6738120 HYOREJCLDMUYRS-MRVPVSSYSA-N 264.712 3.127 0 50 CGAA Cc1cc(NCc2cnn(C(C)(C)C)c2)nc(C(C)C)n1 902185467 LDMZUVGHCYAKIN-UHFFFAOYSA-N 287.411 3.472 0 50 CGAA c1ccc2c(c1)CC[C@@H]1[C@@H](Nc3cccc4nncn34)C[C@@H]21 1875308049 QUCUPGUFCSOREW-JYJNAYRXSA-N 290.370 3.260 0 50 CGAA CCn1cc(N[C@@H]2CCOC3(CCCCC3)C2)cn1 894365135 VNWKDAFZXNNQCB-CYBMUJFWSA-N 263.385 3.197 0 50 CGAA C[C@H]1CCCN(CCCCOc2cccc(C=O)c2)C1 4841446 IQJSXRPPDZJAPZ-HNNXBMFYSA-N 275.392 3.390 0 50 CGAA CCOc1ccccc1CNCCc1ccc2n[nH]cc2c1 2325825624 XNHPEWGHJCFFNO-UHFFFAOYSA-N 295.386 3.294 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)Cc2ccccc2)cc(C)c1N 276802 GKWJNOZKZCZPSL-AWEZNQCLSA-N 282.387 3.247 0 50 CGAA O=C(C1CCCCC1)N1CCN(c2ccccc2F)CC1 318689 CBAROQKBBDTLOF-UHFFFAOYSA-N 290.382 3.055 0 50 CGAA CCCc1nnc(NC(=O)Nc2ccccc2)s1 330154 SOGUDVUGHUOXFS-UHFFFAOYSA-N 262.338 3.135 0 50 CGAA O=C(Nc1ncccc1Cl)c1cccc(F)c1 528625 GWWFWJHLVMRGQR-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CCOC(=O)[C@@H](CCc1ccccn1)c1ccccc1 395101 KSBVDFFNJADPJJ-INIZCTEOSA-N 269.344 3.361 0 50 CGAA O=C(Nc1ccc(F)c(F)c1F)c1ccccc1 2648550 CMMZPGCEIPVZFL-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA Cc1cc(OCCOCCN(C)C)cc(C(C)C)c1 2821937 XPDDVJYDFYJVEX-UHFFFAOYSA-N 265.397 3.075 0 50 CGAA COCCNCCCCOc1ccc(Cl)c(Cl)c1 3003444 YYIIFCHSXOUGMN-UHFFFAOYSA-N 292.206 3.388 0 50 CGAA O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]1c1ccccc1 4365446 IEGGOVHQZJEQIJ-XWTMOSNGSA-N 277.367 3.462 0 50 CGAA Cc1cc(NC(=O)CCCc2c[nH]c3ccccc23)no1 6945807 DWBYZTNPZGPYDS-UHFFFAOYSA-N 283.331 3.426 0 50 CGAA Cc1ccc2nc(C)c(CN3CCCC3)c(O)c2c1 8700833 BGEZXJYWYOMTJB-UHFFFAOYSA-N 256.349 3.153 0 50 CGAA c1ccc(CN(Cc2nccs2)C[C@H]2CCOC2)cc1 55168557 KMQCDNJHZQPJCP-OAHLLOKOSA-N 288.416 3.182 0 50 CGAA CC[C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCC1 55310486 NFQCGIOHBCLHHF-CYBMUJFWSA-N 288.391 3.297 0 50 CGAA Cc1nc(CN(C)CC[C@H](C)c2ccccc2)no1 65525892 HHPLBYZIEJYAQB-LBPRGKRZSA-N 259.353 3.004 0 50 CGAA CC(C)(C)Nc1nc(Cl)nc(Nc2ccccc2)n1 83525 FSLNQLUXMDYMQS-UHFFFAOYSA-N 277.759 3.479 0 50 CGAA biogenic O=C(Nc1cccc(Cl)c1)c1scc2c1OCCO2 54551 MVLPABMOMBFGRE-UHFFFAOYSA-N 295.747 3.425 0 50 CGAA CCCCOC(=O)C1=Cc2cc(Cl)ccc2OC1 3125230 ILRPQVSQESAMSQ-UHFFFAOYSA-N 266.724 3.459 0 50 CGAA O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)C1CC1 3884481 FCBQMMMVTVTXNE-UHFFFAOYSA-N 280.538 3.160 0 50 CGAA COc1ccc([C@@H]2C[C@H]2C(=O)c2ccccn2)cc1 5527078 SNKCTYVWANLSOA-UONOGXRCSA-N 253.301 3.077 0 50 CGAA CCc1nc(C)cn1S(=O)(=O)c1ccc(C(C)C)cc1 5615718 QMCZGVMRIMEWHS-UHFFFAOYSA-N 292.404 3.114 0 50 CGAA COc1ccc(-c2nc(-c3nc(C)cs3)no2)c(F)c1 356686776 PHKVMKXLNMUWBO-UHFFFAOYSA-N 291.307 3.316 0 50 CGAA COCCC[C@H]1CCCN(Cc2cc(OC)ccc2F)C1 77287741 BUWWRHBVGTWKSK-CQSZACIVSA-N 295.398 3.473 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC2(CCCC2)C1 368755717 DBVXUDIMZYVURC-UHFFFAOYSA-N 265.744 3.143 0 50 CGAA COc1ccc(CCC(=O)Nc2ccc3[nH]cnc3c2)cc1 40284299 PZPJPPAOFIFYKQ-UHFFFAOYSA-N 295.342 3.143 0 50 CGAA CNC(=O)c1ccccc1-c1ccc([C@H](C)N(C)C)cc1 426612518 FDGLQPSMZDMPSP-ZDUSSCGKSA-N 282.387 3.336 0 50 CGAA C[C@@]1(c2ccccc2)CCCN(c2nncs2)C1 91691325 XOJDMHZWLCSWEH-CQSZACIVSA-N 259.378 3.096 0 50 CGAA O=C(c1ccc(-c2ccc3c(c2)OCO3)cc1)c1ncc[nH]1 426387080 KNPOJHDXWVAJMC-UHFFFAOYSA-N 292.294 3.036 0 50 CGAA C[C@H](c1cccc(-c2csc(C(N)=O)c2)c1)N(C)C 96138067 LLDRWVCNDHURRY-SNVBAGLBSA-N 274.389 3.137 0 50 CGAA Cc1ccc2oc(-c3nc([C@H]4CCOC4)no3)cc2c1 96162481 UODFUUXCOJTODK-JTQLQIEISA-N 270.288 3.295 0 50 CGAA COc1ccc(C2=CN(O)C(C)(C)C(C)(C)[N+]2=O)cc1 334157207 GVYQVJXVGWTIBO-UHFFFAOYSA-N 277.344 3.035 0 50 CGAA CNC(=O)c1ccccc1-c1ccc(OC)c(C)c1 96139283 ILKVMSWIWPADTH-UHFFFAOYSA-N 255.317 3.030 0 50 CGAA COc1cc(C)cc(-c2ccc3nc(CO)[nH]c3c2)c1OC 96140214 WDEVNOLIVYFPGZ-UHFFFAOYSA-N 298.342 3.048 0 50 CGAA CN(CCCc1ccco1)CCN(C)C1CCCC1 244873271 WMZRYPXLWPKIKU-UHFFFAOYSA-N 264.413 3.018 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1CC2(CCC2)Oc2ccccc21 685939604 PMGBTZCURJUXIL-XBFCOCLRSA-N 271.360 3.205 0 50 CGAA Nc1cccc(C(=O)Nc2cccc(C3CCOCC3)c2)c1 685942304 KYCHULCIHGISFY-UHFFFAOYSA-N 296.370 3.415 0 50 CGAA O=C(NCc1cc[nH]n1)c1ccc(-c2cccc(F)c2)cc1 952986181 YSJAHPXBBGSVSV-UHFFFAOYSA-N 295.317 3.146 0 50 CGAA CC(C)(C)OC(=O)c1ccc2[nH]ncc2c1Br 80443081 MCYAACAGIQVDMR-UHFFFAOYSA-N 297.152 3.281 0 50 CGAA in-vitro C[C@@H](COc1ccccc1)Nc1nc(O)c2ccccc2n1 731987430 YKIROLFMXFKGQU-LBPRGKRZSA-N 295.342 3.215 0 50 CGAA CCN(CC)c1ncc(CN2CC(C(C)C)C2)s1 684407814 DFDAYICCHNBLFN-UHFFFAOYSA-N 267.442 3.077 0 50 CGAA COC(=O)c1c(Cl)cc2ncccc2c1Cl 958624353 TVYITUDUXCTYEZ-UHFFFAOYSA-N 256.088 3.328 0 50 CGAA CC(C)C(=O)N1CCC[C@@H](Nc2nccc3ccccc23)C1 1529144113 LWGKSFXCZRGBHQ-OAHLLOKOSA-N 297.402 3.294 0 50 CGAA CCc1c(C)noc1NC(=O)c1cccc(OC(F)F)c1 1529172966 UHMZBMWKQDDGAG-UHFFFAOYSA-N 296.273 3.399 0 50 CGAA Cc1nc2cc(Oc3cccnc3N)ccc2s1 1800414889 XMAZSBJWDXZAGG-UHFFFAOYSA-N 257.318 3.374 0 50 CGAA CC(C)(C)[C@@H]1CCCN(c2nc(C(=O)O)co2)CC1 228314654 RQXPOACBZTYZDU-SNVBAGLBSA-N 266.341 3.025 0 50 CGAA COc1ccc(C[C@H](C)NC2CCSCC2)cc1OC 134447191 ZDRNWLRWMNXHSS-LBPRGKRZSA-N 295.448 3.120 0 50 CGAA CCN(Cn1nnc2ccccc21)c1ccc(C)cc1 5311976 PTKJMPQIGBNETO-UHFFFAOYSA-N 266.348 3.224 0 50 CGAA Cc1ccc(-c2cc(Cn3nnc4ccccc43)on2)cc1 5942518 ZPCRACBSTKYSSS-UHFFFAOYSA-N 290.326 3.443 0 50 CGAA CC(C)C(=O)Nc1ccc(N2CCCCC2)c(F)c1 12381928 KQQRYIAYEXXTOX-UHFFFAOYSA-N 264.344 3.411 0 50 CGAA COc1ccc(Cl)cc1NC(=S)NCc1ccco1 13468936 UNMOKMDNOURVFP-UHFFFAOYSA-N 296.779 3.428 0 50 CGAA CCCOc1cccc(C(=O)Nc2cc(C)on2)c1 13744252 BDTDRCOAFNTQAG-UHFFFAOYSA-N 260.293 3.024 0 50 CGAA O=c1cc(/C=C/c2ccc(O)cc2)[nH]c2ccccc12 15017097 ACNUAHLVPYNHLQ-VMPITWQZSA-N 263.296 3.404 0 50 CGAA O=C(Nc1cnccn1)Nc1cccc(Cl)c1Cl 6731259 ZAQXXOXJTWVFGT-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA OC1=NC(=S)S/C1=C/c1cc2c(cc1Cl)OCO2 2536907 NDPYXMPIFRXUKK-XNWCZRBMSA-N 299.760 3.398 0 50 CGAA CCOc1ccc(Cl)cc1C(=O)NCc1ccco1 4842443 XTHTYOBPXUTWEH-UHFFFAOYSA-N 279.723 3.262 0 50 CGAA COc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 6698470 WHIQQIZFVLSXMT-SMDDNHRTSA-N 262.353 3.395 0 50 CGAA COc1cccc(NC(=O)Cc2ccc(C)c(C)c2)c1 2617084 NSABFOQFUZBIMV-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA O=C(c1ccccc1)c1coc2ccccc2c1=O 187387 IEBRORAPSVJFPR-UHFFFAOYSA-N 250.253 3.024 0 50 CGAA biogenic COC(=O)c1cc(-c2cccc(N)c2)nc2ccccc12 205181 GTWFJIXYWGHJJD-UHFFFAOYSA-N 278.311 3.271 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC[C@@H](N)C2)cc1C 237902174 XTLSKIRQUHFMDD-ZACQAIPSSA-N 286.419 3.094 0 50 CGAA C[C@@H](C(=O)O)c1cccc(NC(=O)C[C@@H]2C=CCC2)c1 263340457 RTRDNUWADASIDY-VXGBXAGGSA-N 273.332 3.170 0 50 CGAA COC(=O)c1c[nH]c2ncc(-c3cccc(C(C)=O)c3)cc12 1239635764 WAOYALWTCQNSEP-UHFFFAOYSA-N 294.310 3.219 0 50 CGAA C=CC(=O)N(Cc1cc(Cl)ccc1F)[C@H](C)C[C@@H](C)O 1875381840 JAUCEWHOYNNJBZ-GHMZBOCLSA-N 299.773 3.153 0 50 CGAA CC(C)(C)c1ccc(NC(=O)c2cnc3n2CCCC3)cn1 890795858 ZRWMLPGFALHHKV-UHFFFAOYSA-N 298.390 3.164 0 50 CGAA CNC(=O)Cc1ccc(N[C@H](C)C[C@@H]2C=CCC2)cc1 1775990714 AHTCMJXNVDGZHL-ZIAGYGMSSA-N 272.392 3.132 0 50 CGAA CC(=O)c1cc(C(C)(C)C)cc(Br)n1 1775954839 OOTOGFSIIZTTTR-UHFFFAOYSA-N 256.143 3.344 0 50 CGAA C/C=C/[C@@H]1OC(=O)C2(CCCCC2)C(=O)C1(C)C 85411 GEHMUTZMLAHESF-VUQUXZKVSA-N 250.338 3.034 0 50 CGAA Cc1cccc(NC(=O)OCc2ccc3c(c2)OCO3)c1 397326 IBNPEUQFJZYBFL-UHFFFAOYSA-N 285.299 3.472 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1C 581767 NUKRMWXVXKUNHJ-UHFFFAOYSA-N 287.290 3.173 0 50 CGAA O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCC1 802675 FPFZRYPVIPRVLO-UHFFFAOYSA-N 295.791 3.278 0 50 CGAA CCCNc1ccc(S(=O)(=O)c2ccccc2)cc1 1749558 CSMFTMIWZDOSPH-UHFFFAOYSA-N 275.373 3.341 0 50 CGAA COc1ccc(CCNCc2cccc(C)c2)cc1 2573291 DTEUMPGLISHWGR-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA C[C@H](C(=O)Nc1nccs1)n1ccc2ccccc21 7463304 RTYUXEGXIGNCPA-SNVBAGLBSA-N 271.345 3.298 0 50 CGAA CSC(C)(C)C[C@@H](C)NCC(=O)Nc1ccccc1C 67755121 WTBQCXVKFJCMAQ-CYBMUJFWSA-N 294.464 3.443 0 50 CGAA Fc1ccc2nc(CN3CCC[C@@H]3c3ccccn3)[nH]c2c1 67846814 LJJBHDAVMKIRAW-MRXNPFEDSA-N 296.349 3.434 0 50 CGAA Cc1nsc2c1[C@@H](c1cc(C(C)C)no1)CC(=O)N2 65370161 LSZWLWDETMWAPT-MRVPVSSYSA-N 277.349 3.037 0 50 CGAA CC(C)(C)OC(=O)N1CCCCN1C(=O)OC(C)(C)C 34529169 ONTYDPNTAVCVKA-UHFFFAOYSA-N 286.372 3.169 0 50 CGAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1C[C@H]1C(=O)O 5774681 QTTDNXQOBCOVFD-LSDHHAIUSA-N 297.310 3.138 0 50 CGAA Cc1cc(C)n(C2CN(Cc3ccc4ccn(C)c4c3)C2)n1 216085867 WRGRMFKPLAUJOH-UHFFFAOYSA-N 294.402 3.049 0 50 CGAA CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1ccno1 72469827 AYAIZKJIOKQKFK-UHFFFAOYSA-N 288.391 3.010 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1Cc1cc(F)ccc1F 71762514 KOMFXDGNDXJQIW-MRXNPFEDSA-N 295.329 3.027 0 50 CGAA CCCc1cnc(-c2ccc(OCCOC)cc2)nc1 138673447 HAMRPAQRGZPRMW-UHFFFAOYSA-N 272.348 3.121 0 50 CGAA CC[C@@H](Nc1ccnc2ccccc12)[C@H]1C[C@H](O)C1 223838470 FXCCEKPJTXIRRN-MBNYWOFBSA-N 256.349 3.196 0 50 CGAA CC(C)[C@H](NCc1cnn(C(C)C)c1)C1(CO)CCCC1 453623221 WGKBHGICCBXZRY-INIZCTEOSA-N 293.455 3.131 0 50 CGAA Cc1nc2ccccc2nc1CS[C@H]1CCO[C@@H]1C 178839373 MOPRUHFGHHGRHC-ABAIWWIYSA-N 274.389 3.349 0 50 CGAA C[C@@H](c1cccc(-c2csc(C(N)=O)c2)c1)N(C)C 96138066 LLDRWVCNDHURRY-JTQLQIEISA-N 274.389 3.137 0 50 CGAA Cc1c(NC(=O)[C@H](C)c2ccc(Cl)cc2)cnn1C 651484267 WILSEZNCDSXLAN-SECBINFHSA-N 277.755 3.124 0 50 CGAA c1ccc([C@H](CNCc2cnc[nH]2)N2CCCCCC2)cc1 952960175 COLOGPOHVJZLJO-SFHVURJKSA-N 298.434 3.117 0 50 CGAA CCc1nn(C)cc1N[C@H](C)c1ncc(C(C)(C)C)o1 274259789 YDWIOMWYTJVYLN-SNVBAGLBSA-N 276.384 3.441 0 50 CGAA C[C@H]1CCCC[C@H]1OCC(=O)N(C)CC1CCCC1 170626365 PNEWNMQZJCAGIW-DZGCQCFKSA-N 267.413 3.230 0 50 CGAA CCc1ccc(C(=O)O[C@@H]2CCc3cccnc32)cc1 170608877 OBZOEJLOPCOAQU-OAHLLOKOSA-N 267.328 3.488 0 50 CGAA Cn1c(CN[C@@H]2CCCC2(C)C)nnc1-c1ccccc1 191300882 SYHMFCRHQWCVSO-CQSZACIVSA-N 284.407 3.150 0 50 CGAA Cc1nc([C@H]2CCCN(Cc3coc4ccccc34)C2)n[nH]1 678339708 LWDFGRKDNWLWJH-ZDUSSCGKSA-N 296.374 3.239 0 50 CGAA COc1ccc(O)cc1-c1nc(-c2ccccc2C)no1 780353104 PWHQQRFVHDWBRH-UHFFFAOYSA-N 282.299 3.426 0 50 CGAA CCc1ccc(C(=O)Nc2onc(CC)c2C)s1 1506395135 CXBHGXWKAPQPQK-UHFFFAOYSA-N 264.350 3.422 0 50 CGAA NC(=O)N1CCCCC[C@@H]1C=Cc1cccs1 1857533017 HWGJRHWNEDBUBO-LLVKDONJSA-N 250.367 3.085 0 50 CGAA Cc1cccc(CC2(Nc3ncc(C)c(N(C)C)n3)CC2)c1 1704299641 SJIVCFRIWZAVSX-UHFFFAOYSA-N 296.418 3.347 0 50 CGAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@@H]1CCCO1 433906 FRCMNKWDESUUSZ-LBPRGKRZSA-N 292.335 3.067 0 50 CGAA CCOc1ccccc1OCCN1C[C@@H](C)C[C@H](C)C1 4845365 SXRFUISLTWIEON-GJZGRUSLSA-N 277.408 3.442 0 50 CGAA C[C@@H]1CN(C(=O)c2c(Cl)cccc2Cl)CCCO1 266967283 ALZTZLUUTFCDFW-SECBINFHSA-N 288.174 3.244 0 50 CGAA C[C@H]1SCCn2c(Cc3c[nH]c4ccccc34)nnc21 1775980584 DFLGCZPDTJGUOL-SNVBAGLBSA-N 284.388 3.158 0 50 CGAA C[C@@H]1Cc2cc(-n3ccnc3-c3ccns3)ccc2O1 1772805668 OUPMGJGWTUPYFU-SNVBAGLBSA-N 283.356 3.319 0 50 CGAA O=C(NCCc1ccccc1)c1ccc(F)c(F)c1F 16651470 KXWPHFBRLOEXHT-UHFFFAOYSA-N 279.261 3.076 0 50 CGAA Cn1c(-c2csc3c2CCCCC3)n[nH]c1=S 19737337 PHYKMUWJYYXBCV-UHFFFAOYSA-N 265.407 3.475 0 50 CGAA Cc1cc(Cl)ccc1OCCCCN1CCOCC1 19770591 KYOZRMYMNSVNJO-UHFFFAOYSA-N 283.799 3.140 0 50 CGAA CC[C@H](C)Sc1nnc(NC(=O)c2ccco2)s1 4731646 NHLQKUVCUGONLD-ZETCQYMHSA-N 283.378 3.274 0 50 CGAA CCCC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1 6672736 SGFAFQIVSKDGNT-UHFFFAOYSA-N 295.342 3.306 0 50 CGAA O=C(NCc1ccncc1)Nc1ccc(F)c(Cl)c1 6714497 DCIGRCJZJZGAJK-UHFFFAOYSA-N 279.702 3.196 0 50 CGAA CCN(CC)CCOCCOc1ccc(C)c(C)c1 4989589 BPKTZGIBBBMXBC-UHFFFAOYSA-N 265.397 3.041 0 50 CGAA OC[C@H](c1ccc(F)cc1)n1ccnc1-c1ccsc1 1857730976 GQNIADBNQWUYNG-CQSZACIVSA-N 288.347 3.332 0 50 CGAA CC1(C)CC[C@@H]1NCc1cnc(O)c2ccccc12 903236748 YOLHPLZBUNJJAB-AWEZNQCLSA-N 256.349 3.219 0 50 CGAA C[C@@H]1CCC2(CCC(=O)CC2)N1C(=O)OC(C)(C)C 1857783940 RRIIAPLXPSXTFJ-LLVKDONJSA-N 267.369 3.288 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCCC2)C[C@H]1C(=O)O 1857783533 WTHQARQLQZCTSD-NSHDSACASA-N 283.368 3.031 0 50 CGAA CC(C)(C)Cn1ccc(-c2ccnc3[nH]ccc23)n1 1875298542 DSCPXLVLKKXOEW-UHFFFAOYSA-N 254.337 3.473 0 50 CGAA O=c1ccn(Cc2ccccc2)c(-c2cccc(O)c2)c1 1875339132 AGWWRMTVAXLOBK-UHFFFAOYSA-N 277.323 3.269 0 50 CGAA c1cncc(Oc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)c1 1875385316 QVMJKTICMKGWKN-FOIQADDNSA-N 296.370 3.347 0 50 CGAA Cc1cc(=NCCc2cn(C)c3c(C)cccc23)cc[nH]1 1875307679 JSMDRTYEQGZBAF-UHFFFAOYSA-N 279.387 3.267 0 50 CGAA COc1cccc(OC)c1-c1ccc2c(c1)CNCC2 19794718 NPTWDJUPJPABMV-UHFFFAOYSA-N 269.344 3.017 0 50 CGAA Oc1nc(CS[C@@H]2CCCOC2)cc2ccccc12 2325744197 YJRDQTLZTWSWOC-CYBMUJFWSA-N 275.373 3.353 0 50 CGAA O=C(Nc1nc(-c2ccccc2)cs1)c1cccnc1 77759 ZSZBVMKJFQWIFV-UHFFFAOYSA-N 281.340 3.457 0 50 CGAA O=C(CSc1ccccn1)Nc1ccc(Cl)cc1 97904 SKDOBPMQLYLAJC-UHFFFAOYSA-N 278.764 3.466 0 50 CGAA c1ccc2c3c([nH]c2c1)CN(Cc1ccoc1)CC3 201430 JLDOGAAMUNHWTQ-UHFFFAOYSA-N 252.317 3.319 0 50 CGAA O=C(Cc1ccccc1)OCc1ccc(F)cc1F 500680 BOLMDXHKFYWFOU-UHFFFAOYSA-N 262.255 3.251 0 50 CGAA CC[C@H](C)N1CCC(N(C)Cc2ccccc2)CC1 4745617 QZHXTSOPVCKKKL-HNNXBMFYSA-N 260.425 3.381 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1 6727093 OUORFLBIYGULMY-UHFFFAOYSA-N 284.315 3.410 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)c2cccs2)c1 9058006 AKTXFZPQDPOWLC-UHFFFAOYSA-N 288.372 3.140 0 50 CGAA CCCc1nnc2sc(-c3c[nH]c4ccccc34)nn12 9482116 MNDRVUHJOLONKL-UHFFFAOYSA-N 283.360 3.287 0 50 CGAA CN(Cc1c(F)cccc1F)C[C@@H](O)c1ccccc1 23280087 YFXIZBXBZORXBP-MRXNPFEDSA-N 277.314 3.130 0 50 CGAA C/C=C/CN(c1ncnc2oc(C)nc12)[C@H](C)CC 65505971 BAUGCOBWUNCKSB-BREXMAIKSA-N 260.341 3.107 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Oc2ccccc2C)no1 16604599 IHODRQWUMVSIRL-UHFFFAOYSA-N 274.320 3.088 0 50 CGAA COc1cc(C)ccc1CNC(=O)c1ccc(F)cc1C 119469441 DWISBTQEZVHUSB-UHFFFAOYSA-N 287.334 3.381 0 50 CGAA CC(C)(C(=O)O)[C@H](N)c1cc(Cl)cc(Cl)c1 309157427 TYQJZQYNBISFNU-SECBINFHSA-N 262.136 3.104 0 50 CGAA COC(=O)c1cc(N)ccc1Sc1ccccc1 36460669 KXTIPIDMAUQQJF-UHFFFAOYSA-N 259.330 3.207 0 50 CGAA CC(C)N(C)C(=O)N[C@@H](C)Cc1nc2ccccc2s1 252494924 OIEDMIKQQLDTNN-NSHDSACASA-N 291.420 3.277 0 50 CGAA CC(C)Oc1ccc(-c2nc3ccncc3[nH]2)cc1 144703602 ZOQDSBZOHCJAHI-UHFFFAOYSA-N 253.305 3.412 0 50 CGAA Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2c(O)nn3C(C)C)c1 72119291 JDKHSPLHHPZWLM-ZDUSSCGKSA-N 299.374 3.261 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)no1 252552832 VASBQQVYQMARMP-GXTWGEPZSA-N 262.353 3.168 0 50 CGAA C[C@@H]1C[C@H](CC(=O)NC[C@H]2CCCN2C)CC(C)(C)C1 252516685 VXPJDAQYDUQLPP-RBSFLKMASA-N 280.456 3.049 0 50 CGAA Nc1nc2ccc(Cl)cc2n1Cc1ccccc1 124929744 XRWYYFRAQIXZJP-UHFFFAOYSA-N 257.724 3.320 0 50 CGAA Cc1noc(C)c1[C@@H]1CCCN1Cc1cscn1 215416709 UDIYBISXSPOUPE-LBPRGKRZSA-N 263.366 3.085 0 50 CGAA O=C(NCCSC1CCCC1)Nc1ccccc1 32826261 UFBFNFSZAPCHIO-UHFFFAOYSA-N 264.394 3.484 0 50 CGAA Clc1cnc(N2CC[C@]3(CCOC3)C2)c(Cl)c1 225822355 OCJXXTSEHVVWIR-LBPRGKRZSA-N 273.163 3.005 0 50 CGAA CNc1ccc(NC(=O)NCC2=CCCCC2)cc1 625926054 SNJBYGVSFBXTAM-UHFFFAOYSA-N 259.353 3.350 0 50 CGAA CSc1cccc(CN2CC(c3cccnc3)C2)c1 97527875 MVTONOONGXTSHD-UHFFFAOYSA-N 270.401 3.403 0 50 CGAA C[C@@H](C(=O)N1CCCC[C@H]1CCC(=O)O)c1cccs1 237451880 CGGDLLAOTAHCPL-NEPJUHHUSA-N 295.404 3.098 0 50 CGAA CC(C)(C)OC(=O)Nc1cncn1-c1ccccc1 238853050 IDSFPQBRGFSBLE-UHFFFAOYSA-N 259.309 3.219 0 50 CGAA CC(C)c1noc(C2CCN(Cc3ccco3)CC2)n1 95382416 YXDBRWFXWKUVTB-UHFFFAOYSA-N 275.352 3.166 0 50 CGAA Cc1ccc(-c2cccc([C@@H](C)O)n2)c(-n2cccn2)c1 96150308 DTSZSAQVIGNTTN-CYBMUJFWSA-N 279.343 3.296 0 50 CGAA CC(C)c1cc(CN[C@@H](C)CN2CCCCCC2)no1 534644109 XFCCASYNOHHIAQ-AWEZNQCLSA-N 279.428 3.152 0 50 CGAA COc1ccc(-c2ccc(CC(=O)O)cc2)cc1F 74938300 WRPFETSVTXXKIL-UHFFFAOYSA-N 260.264 3.128 0 50 CGAA in-vitro Cc1ccc([C@H](O)CN[C@@H](C)CCc2ccccc2F)o1 268986256 LOFYASCDXNMIEO-BLLLJJGKSA-N 291.366 3.371 0 50 CGAA CC[C@H](C)c1nc([C@@H]2CC(=O)N(Cc3ccccc3)C2)no1 273914379 HQSMZQGGDMUXAR-GXTWGEPZSA-N 299.374 3.099 0 50 CGAA Cc1csc([C@H]2COCCN2Cc2ccsc2)n1 170602085 SBWBHNXEFLGSMK-GFCCVEGCSA-N 280.418 3.087 0 50 CGAA C1=C(CN[C@@H]2CCN(Cc3ccccc3)C2)CCCC1 67688546 CTXBDTBRQWJTAC-GOSISDBHSA-N 270.420 3.351 0 50 CGAA CN(C)[C@@H]1CCCN(c2ccc3cc(Cl)ccc3n2)C1 1165034395 DKYVKZHUGAVJNX-CQSZACIVSA-N 289.810 3.419 0 50 CGAA O=S(=O)(/C=C/c1ccccc1)N1CCc2ccccc2C1 67536 SFHZTRWOSXQCHP-ACCUITESSA-N 299.395 3.045 0 50 CGAA Cc1cc(F)cc(-c2nccn2CCC(C)(C)O)c1 1857681982 LEAHFMLUOQMEDH-UHFFFAOYSA-N 262.328 3.159 0 50 CGAA COc1ccc(O[C@H](C)c2nc(-c3cccnc3)no2)cc1 514475 LJGYMXCMJBNHSJ-LLVKDONJSA-N 297.314 3.280 0 50 CGAA Cc1ccc(-c2cc(C(=O)NCc3ccco3)no2)cc1 815071 KEBNRBJQVWICNV-UHFFFAOYSA-N 282.299 3.173 0 50 CGAA COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1 6726258 BOWOVJLISAEBCQ-UHFFFAOYSA-N 290.344 3.487 0 50 CGAA CCOc1ccccc1NC(=O)N1CCCC[C@H]1C 6729693 NWARJNBFPWJJDL-GFCCVEGCSA-N 262.353 3.492 0 50 CGAA O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1C1CCCCC1 11735074 AAEWZXVEEUBBMR-GFCCVEGCSA-N 283.375 3.212 0 50 CGAA COc1cccc2c(NC(=O)c3cccnc3)cc(C)nc12 12296464 XXNPSTVLBWSCCH-UHFFFAOYSA-N 293.326 3.199 0 50 CGAA biogenic CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccon1 16604810 IZHOTZXQBNYUEI-GFCCVEGCSA-N 294.738 3.433 0 50 CGAA CC1=C(C)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2C1 18156029 ULIXKEMPGGYPKF-GJZGRUSLSA-N 269.344 3.231 0 50 CGAA O[C@H]1C[C@@H]2CN(c3nc(-c4ccccc4)cs3)C[C@@H]2C1 1857706722 ONLWNQODMZKWGA-WDNDVIMCSA-N 286.400 3.017 0 50 CGAA CC(C)c1c(C(=O)NC2CCCC2)nnn1-c1ccccc1 16648225 UVVYUJDMXZGHEW-UHFFFAOYSA-N 298.390 3.063 0 50 CGAA CC[C@H](N)C(=O)N(C1CC1)[C@H](C)c1ccc(Cl)cc1 253433047 RCDALRUBAOKBQU-YGRLFVJLSA-N 280.799 3.129 0 50 CGAA O=C(O)c1c(F)cc(C(F)(F)F)cc1Br 575689832 HRARIOBAKONHEU-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA COc1ccc(F)c(CN[C@](C)(CO)C2CCCCC2)c1 585085898 MPUYLPRHQYTZSI-QGZVFWFLSA-N 295.398 3.255 0 50 CGAA Oc1ccnc(SCc2ccccc2Br)n1 16381953 DBWNIJFARXJZKZ-UHFFFAOYSA-N 297.177 3.237 0 50 CGAA CC(=O)Nc1cc(Cl)c(C)cc1Br 38537100 QIMHWSBYSKKYFR-UHFFFAOYSA-N 262.534 3.369 0 50 CGAA in-vitro Cc1nc(CN(C)CC23CC4CC(CC(C4)C2)C3)c[nH]1 65403400 ILTOYAJFPAXHEE-UHFFFAOYSA-N 273.424 3.366 0 50 CGAA Cc1cc(C)nc(SCC(=O)c2cccs2)n1 271946 ZXZDQOVTGVYITO-UHFFFAOYSA-N 264.375 3.130 0 50 CGAA COc1ccc(-c2nc(NC(C)=O)sc2C)cc1OC 451007 UAFMNOSTVYIGSM-UHFFFAOYSA-N 292.360 3.094 0 50 CGAA CN(C)Cc1ccc(-c2cccc3cccnc23)c(CO)c1 2356145600 DXGDTHIBYHFCDB-UHFFFAOYSA-N 292.382 3.456 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2nc(C=O)cs2)CC1 4291219 XLGKMJFDRZHAEV-UHFFFAOYSA-N 296.392 3.070 0 50 CGAA CC(=O)C(C(C)=O)[C@@H]1c2ccccc2O[C@@H]2C=CC=C[C@@H]21 4552472 BMNNNJYFYPNQKW-JOQOYGCGSA-N 282.339 3.068 0 50 CGAA Cc1cccc(NC(=O)c2cccc(N3CCCC3=O)c2)c1 7914728 VGQVQWKNALQHEV-UHFFFAOYSA-N 294.354 3.374 0 50 CGAA Cc1ccc(C[C@@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1 100559961 QBEFMFXSGXRVKL-QGZVFWFLSA-N 293.366 3.113 0 50 CGAA c1coc(CN(Cc2ccsc2)C[C@@H]2CCOC2)c1 55393130 LLNZOHQOHVPPBS-ZDUSSCGKSA-N 277.389 3.380 0 50 CGAA CCCCCCNc1cc(C)oc(=O)c1C(C)=O 100358807 IDNXDVSSHKPEEO-UHFFFAOYSA-N 251.326 3.143 0 50 CGAA Fc1ccc(F)c(CN[C@@H]2COc3ccccc3C2)c1F 20785043 VHTWZCJRQHIJBG-NSHDSACASA-N 293.288 3.197 0 50 CGAA C[C@H](C(=O)NC1CCCC1)N(C)C/C=C/c1ccccc1 65369959 ZYVYHHXOYCZHDI-KUCQQTCKSA-N 286.419 3.079 0 50 CGAA Cc1nc(N[C@@H](C)c2c(C)nn(C)c2C)cc(C(C)C)n1 65435266 WVJDYMUQKRMZIJ-JTQLQIEISA-N 287.411 3.432 0 50 CGAA Cc1c(-c2ccccc2)c(=O)oc2cc(O)ccc12 58067 DTDWZXAWHROHIO-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA biogenic Cn1ccnc1CNc1ccccc1Oc1cccnc1 32516091 LXBGECPLCVLSDD-UHFFFAOYSA-N 280.331 3.220 0 50 CGAA COC(=O)c1scc(C)c1NC(=O)Nc1ccccc1 1402790 HVJHREZTZXYSNR-UHFFFAOYSA-N 290.344 3.487 0 50 CGAA Cc1c(Cl)c(C(=O)N2CC[C@@H]2c2cccs2)nn1C 215783639 JJNXVDLQWXVOSQ-SECBINFHSA-N 295.795 3.031 0 50 CGAA Clc1ccc(CN2CCCC[C@@H]2CN2CCCC2)o1 215301135 HTMLUHJRKVBCPH-CYBMUJFWSA-N 282.815 3.383 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3ccoc3)cc2)c1C 360944120 LDCJIEZBZMCHTO-UHFFFAOYSA-N 281.315 3.334 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCc2ccccc21 153003794 KURXHYYTZNTWNP-NSHDSACASA-N 283.375 3.109 0 50 CGAA CN(Cc1cccnc1)C[C@@H]1CCN(c2ccccc2)C1 77303819 FMVJXBOFGPOWEK-KRWDZBQOSA-N 281.403 3.040 0 50 CGAA CC[C@]1(c2ccccc2)NC(=O)N(c2ccc(F)cc2)C1=O 336632153 PVFGUBXGCNLHPF-QGZVFWFLSA-N 298.317 3.187 0 50 CGAA Cc1cscc1NC(=O)N[C@H]1C[C@H](C)n2ccnc21 333576763 ZCOHQPZJBOQVLO-UWVGGRQHSA-N 276.365 3.081 0 50 CGAA CCOCCC1(C(=O)Nc2cccc(O)c2)CCCC1 158668998 IGQSROQRZDDGPD-UHFFFAOYSA-N 277.364 3.318 0 50 CGAA CN(Cc1c(F)cccc1F)c1nnc(C2CC2)s1 338794194 WNUMSUNVSLRWQN-UHFFFAOYSA-N 281.331 3.330 0 50 CGAA Brc1cnccc1OCc1ccccc1 85471725 WYXHPRLZHHYGQN-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA CCCN(CC1CC1)C(=O)c1ccc(-c2ncccn2)cc1 426429097 SZNCUXGJSZBZMJ-UHFFFAOYSA-N 295.386 3.406 0 50 CGAA c1ccc(N2CCC[C@H](c3nccn3CC3CC3)C2)nc1 82157056 FTHLSSLMYPTIPI-HNNXBMFYSA-N 282.391 3.072 0 50 CGAA CC(C)c1ccc(C(=O)Nc2ccnn2C(C)C)nc1 289754547 LHRDLNSJLBDDAI-UHFFFAOYSA-N 272.352 3.235 0 50 CGAA O=C(C[C@H]1CCc2ccccc21)N1CCc2ncccc2C1 91427039 ZTZPORZKKKIYJX-OAHLLOKOSA-N 292.382 3.086 0 50 CGAA Cc1cnc(CN2CCC[C@H](c3ccccc3)C2)cn1 334525392 AEAOFDOKZBZDBW-INIZCTEOSA-N 267.376 3.165 0 50 CGAA Cc1cccc(NC(=O)N(C[C@H]2CCOC2)C2CC2)c1F 179953864 BQZAUVDCBWCNTQ-GFCCVEGCSA-N 292.354 3.167 0 50 CGAA O=C(Nc1ccncc1F)N1CCC(C(F)(F)F)CC1 184181621 FHOAYXDPMSMGQG-UHFFFAOYSA-N 291.248 3.027 0 50 CGAA CN1CCC[C@](O)(c2ccccc2)[C@H]1Cc1ccccc1 261361566 YQFNVAOMKYBVNT-MOPGFXCFSA-N 281.399 3.211 0 50 CGAA Cc1ccc([C@H](C)CN[C@H](c2nncn2C)C(C)C)cc1 628271867 UDTKFWKYAADXQW-ZBFHGGJFSA-N 286.423 3.214 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)C2=CCCCC2)nn1C(F)F 1940198437 SQFQYZRISCPFLQ-JTQLQIEISA-N 283.322 3.205 0 50 CGAA CC[C@H]1CCCCN1Cc1nc(N)c2cc(C)ccc2n1 299762074 VLCNXJPDEKQEKE-ZDUSSCGKSA-N 284.407 3.285 0 50 CGAA CCCC(=O)c1cccnc1NC(=O)OC(C)(C)C 725346641 RSULTQZMEQWVDN-UHFFFAOYSA-N 264.325 3.411 0 50 CGAA CCSC[C@@H](C)NCc1nc(C)cc(C(F)(F)F)n1 823421475 RWQSLMKNXYJXBB-SECBINFHSA-N 293.358 3.035 0 50 CGAA CN(C)C[C@@H]1CCN(Cc2[nH]c3ccccc3c2Cl)C1 670452576 DRIMRVIQCWDBBS-LBPRGKRZSA-N 291.826 3.205 0 50 CGAA Cc1cn(CC[C@@H]2Sc3ccccc3NC2=O)c(C)n1 631013155 SXGMFRGBWIJDAG-AWEZNQCLSA-N 287.388 3.003 0 50 CGAA CCCc1cccc(CN2CCC(c3nncn3C)CC2)c1 186905593 RYWZHBYYWZOHPT-UHFFFAOYSA-N 298.434 3.147 0 50 CGAA COc1cccc2c1CCC[C@H]2NC[C@@H](O)c1ccccc1 194833059 ZUZMWSBLXRDXLU-QZTJIDSGSA-N 297.398 3.396 0 50 CGAA CC(=O)[C@H](C)Sc1ncnc2sc(C)c(C)c12 132259 GBVZQAHUFJZVFU-VIFPVBQESA-N 266.391 3.378 0 50 CGAA O=C(CC[C@H]1COc2ccccc2O1)NC1CCCCC1 528703 XTDYJJXHFOMOIQ-AWEZNQCLSA-N 289.375 3.056 0 50 CGAA COc1ccc(-c2nc3nc(C)c(Cl)c(C)n3n2)cc1 1057220 OTEDSSRVSPGFSX-UHFFFAOYSA-N 288.738 3.070 0 50 CGAA Cc1nc(NC(=O)/C=C/c2cccs2)sc1C 461637 FYRBGQKKQXRBJK-AATRIKPKSA-N 264.375 3.473 0 50 CGAA CC(C)n1cncc1-c1nccn1-c1ccc2c(c1)COC2 1772804283 KYEBSIZRJHHHNJ-UHFFFAOYSA-N 294.358 3.347 0 50 CGAA CCN(Cn1nnc2ccccc21)c1cccc(C)c1 5311978 CQXCTURPQKRNLC-UHFFFAOYSA-N 266.348 3.224 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1ccccc1 5510768 UZNWPNRZIYONLI-GFCCVEGCSA-N 255.317 3.186 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1Cc1cccs1 17007324 UOPGKGRKHBIOKJ-UHFFFAOYSA-N 274.370 3.169 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1cccc(C)c1 5510890 DQOVUGPCPWIFQI-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA COC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1 3958921 CDNAHPOETPIMFD-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2cccc(F)c2)c1 4868515 QCDNPAHVHYGEJF-UHFFFAOYSA-N 273.263 3.003 0 50 CGAA Fc1ccc(Cl)cc1I 2567835 CNJQPBYTHITJAO-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro COc1ccccc1-c1noc(C[C@@H]2C=CCC2)n1 109456521 QWRLKHFYSXGGMB-LLVKDONJSA-N 256.305 3.254 0 50 CGAA CC(C)C[C@@H](C)NC(=O)c1csc(-c2ccccn2)n1 122269075 NGYYZQZEZWSGJI-LLVKDONJSA-N 289.404 3.370 0 50 CGAA Cc1cc(C)cc(C2CCN(C(=O)c3noc(C)n3)CC2)c1 903046711 YCMOZLRQRBGDOC-UHFFFAOYSA-N 299.374 3.015 0 50 CGAA Cc1cc(CNC[C@H](O)c2ccc(F)cn2)ccc1Cl 819230243 TVCSHUHRTQGGJL-HNNXBMFYSA-N 294.757 3.006 0 50 CGAA C=CC(=O)NC[C@@H](Oc1ccccc1)c1ccccc1 1875367409 SCWSERXZXNNRSY-MRXNPFEDSA-N 267.328 3.109 0 50 CGAA C=CC(=O)N1C[C@@H](C)Oc2ccc(C(F)(F)F)cc21 1776003565 XNGVACNFRPFMRK-MRVPVSSYSA-N 271.238 3.005 0 50 CGAA C=CC(=O)Nc1cc(-c2cc3c(s2)CCCC3)nn1C 1776000378 YNQRGQCOIMZGCU-UHFFFAOYSA-N 287.388 3.152 0 50 CGAA OCc1ccc(Br)cc1NCc1cncs1 309997811 CQLCWXOPEIFQHL-UHFFFAOYSA-N 299.193 3.010 0 50 CGAA Cc1cc2ncn(C(=O)c3ccc(N(C)C)cc3)c2cc1C 117376 CJIXQFNCEVVTSI-UHFFFAOYSA-N 293.370 3.408 0 50 CGAA CCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 150081 QAARWXXOGXERDW-UHFFFAOYSA-N 271.320 3.014 0 50 CGAA CCOc1cccc(OCCCN2CCCCC2)c1 3002217 AESWTXXOMIRZAX-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA Cc1cc(Br)ccc1NC(=O)C1CC1 7304581 YIPNHQMRGAFHNI-UHFFFAOYSA-N 254.127 3.106 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1C 8112738 BIMIVUHBXFETCM-HNNXBMFYSA-N 281.355 3.493 0 50 CGAA CCCc1nnc2sc(COc3ccc(C)cc3)nn12 8392261 UQPSJSXINGCYOR-UHFFFAOYSA-N 288.376 3.026 0 50 CGAA Cc1cccc(CNC(=O)CCc2ccccc2)c1 10447563 UDPAVODNMGXTNA-UHFFFAOYSA-N 253.345 3.244 0 50 CGAA O=C(/C=C/c1ccc(F)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 105230885 GIHBJXYOYNWKSY-DXGHHDSJSA-N 259.324 3.144 0 50 CGAA Clc1cnc(-c2cnn3ccccc23)nc1Cl 118682630 PVZNISPCHNKEEB-UHFFFAOYSA-N 265.103 3.098 0 50 CGAA CCSC[C@@H](C)NCc1nc(-c2ccccc2C)no1 67965509 LDPAGGFZISWSNI-GFCCVEGCSA-N 291.420 3.276 0 50 CGAA Nc1cc(N2CCCCC2)ccc1N1CCCCC1 20271252 WAOUXZZNLNSGRH-UHFFFAOYSA-N 259.397 3.249 0 50 CGAA Cc1nc2nccc(-c3ccc4ccccc4c3)n2n1 22606847 LYGOVELRFQPQPI-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA C[C@H](NC(=O)c1ccccc1)c1nc(-c2ccccc2)no1 20889029 UTPHBFCNTTXYJI-LBPRGKRZSA-N 293.326 3.228 0 50 CGAA CCc1ccc(NC(=O)CN2CCCCCC2)cc1 13322827 GDPOBOVJGUGEFN-UHFFFAOYSA-N 260.381 3.064 0 50 CGAA CN(C[C@@H](O)Cc1ccccc1)C[C@@H]1C[C@H]1c1ccccc1 433043314 IIHXSGHVOALMHW-UFYCRDLUSA-N 295.426 3.326 0 50 CGAA C[C@@H](c1ccccc1)N1CC[C@@H](NCc2cscn2)C1 229315757 KTSBNYMMGPYILQ-DZGCQCFKSA-N 287.432 3.068 0 50 CGAA CC[C@H](C)N(C(=O)Cc1ccccn1)C1CCCC1 65374821 CHHHPZSWNZOJAN-ZDUSSCGKSA-N 260.381 3.194 0 50 CGAA CSC(C)(C)CNC(=O)c1cccc(C)c1F 121089274 RMFKPIJLMPIBGE-UHFFFAOYSA-N 255.358 3.006 0 50 CGAA CN(C)C(=O)CCc1ccc(NC(=O)OC(C)(C)C)cc1 36565876 XHYBBHKUKYCFQU-UHFFFAOYSA-N 292.379 3.054 0 50 CGAA CCN(C(=O)[C@@H](C)OC)c1ccc(C(F)(F)F)cc1 253392115 JUXFPCIZXWUCFZ-SECBINFHSA-N 275.270 3.093 0 50 CGAA CCOC(=O)c1c(C)nn(-c2cccc(C)c2C)c1C 1406629 NVGFVEYLGRAADZ-UHFFFAOYSA-N 272.348 3.283 0 50 CGAA CC(C)C[C@@H](NCc1nc(N(C)C)no1)c1cccs1 328589269 JDGKFCQNMVFKSU-LLVKDONJSA-N 294.424 3.074 0 50 CGAA Cc1cc(NC(=O)c2cc(-c3ccccc3F)no2)no1 6872788 WZSMEDXFQLZJLU-UHFFFAOYSA-N 287.250 3.029 0 50 CGAA C[C@@H]1CC(CCN2CCC(C(=O)O)CC2)C[C@@H](C)C1 262689584 YYLWJAIUQVZYTR-STQMWFEESA-N 267.413 3.245 0 50 CGAA C[C@H]1CO[C@@H](c2ccccc2)CN1CCc1cccnc1 172160458 GIOUPBDLYOOHTK-MAUKXSAKSA-N 282.387 3.086 0 50 CGAA O=C(Nc1cn[nH]c1)Nc1cccc(Oc2ccccn2)c1 174510243 ZHEZQQRYQALKML-UHFFFAOYSA-N 295.302 3.241 0 50 CGAA Oc1nncc(N2CCCC2)c1/C=C/C1CCCCC1 426362108 XIQABYZVUAAPOQ-CMDGGOBGSA-N 273.380 3.376 0 50 CGAA O=C(C[C@@H]1CCc2ccccc21)NCCc1ccco1 91644329 WNXLYJJCTLUSQW-AWEZNQCLSA-N 269.344 3.058 0 50 CGAA Nc1c(F)c(F)cc(Br)c1Br 91252176 BFIHQVNAMHSSNW-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA COc1cccc([C@H]2CCN2CCCc2cccnc2)c1 244758139 OTBXSZLHHSOOFK-GOSISDBHSA-N 282.387 3.470 0 50 CGAA Fc1ccc(NC(=S)N[C@@H]2[C@H]3CCCC[C@H]32)cc1 240662456 PLHOPFVIYOMFAG-ITGUQSILSA-N 264.369 3.301 0 50 CGAA CC[C@]12[C@@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@H]3[C@H]7[C@@H]6[C@@H]6[C@H]8[C@H]9[C@H]([C@H]1[C@@H]4[C@@H]9[C@H]56)[C@@H]([C@H]87)[C@@H]32 257356332 HLHFCNOZXSIPGP-WHWWSOHTSA-N 288.434 3.240 0 50 CGAA Clc1ccc(CN2CC[C@H](c3cnccn3)C2)cc1 1198158176 ZOSJBIMOZCEBOV-ZDUSSCGKSA-N 273.767 3.120 0 50 CGAA Cc1cc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)c(C)o1 299753595 YSPKXFXKLFLHIY-MRXNPFEDSA-N 299.418 3.419 0 50 CGAA O=C(C[C@@H]1CC1(F)F)NC1(c2ccc(Cl)cc2)CC1 534659084 QAJMVNGTSVBLED-SNVBAGLBSA-N 285.721 3.491 0 50 CGAA Cc1cc(CN2CCc3c(Cl)cccc3C2)on1 265796438 NHWKEHKHGGTBQM-UHFFFAOYSA-N 262.740 3.195 0 50 CGAA Cc1nnc(CN2CC[C@@H](c3ccccc3Cl)C2)s1 299763810 DJVBCGIZIGTYHO-LLVKDONJSA-N 293.823 3.489 0 50 CGAA CN(C)C1(CN=c2ccc3ccccc3[nH]2)CCCCC1 641935580 JPCQAVMOVYXWQI-UHFFFAOYSA-N 283.419 3.333 0 50 CGAA Cc1cc(-c2nc(C(C)C)nn2-c2cccnc2)cnc1C 822279795 RGBBLZPNHHYWFZ-UHFFFAOYSA-N 293.374 3.465 0 50 CGAA CCCN(Cc1ccccc1F)Cc1cccnc1N 661860098 RZCLSBPIRWXTBA-UHFFFAOYSA-N 273.355 3.215 0 50 CGAA CN1CCCCC[C@H]1c1n[nH]c(Cc2cccs2)n1 823778678 UZVAZVIDKOCUHV-LBPRGKRZSA-N 276.409 3.004 0 50 CGAA COc1ccc(Cl)cc1-n1nc(C)nc1C1CC1 670466091 FUSTYSGHQWSQSK-UHFFFAOYSA-N 263.728 3.115 0 50 CGAA CC(C)[C@H]1CN(Cc2cc3ccccc3o2)C[C@@H]1N(C)C 1565506575 KKHSZQQEWNAFAU-SJORKVTESA-N 286.419 3.451 0 50 CGAA O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCOCC1 351552 HNHRDYWSUVNYTP-UHFFFAOYSA-N 291.734 3.072 0 50 CGAA C[C@H](Nc1ncnc2sc3c(c12)CCC3)c1cnccn1 631347130 CTRLMIOAADEZSP-VIFPVBQESA-N 297.387 3.143 0 50 CGAA Cc1ncsc1CNc1nnc(-c2cccs2)o1 170594984 CIYPDHKXCHHIOC-UHFFFAOYSA-N 278.362 3.175 0 50 CGAA CSC[C@H](C)C(=O)Nc1ccc(-c2nc(C)c[nH]2)cc1 585130616 WRXMQJQQIOCIPM-JTQLQIEISA-N 289.404 3.323 0 50 CGAA Cc1ncc(CN[C@@H](c2ccccc2)C2CCC2)n1C 563439295 LBZNIRZYSRQJER-KRWDZBQOSA-N 269.392 3.360 0 50 CGAA N[C@@H]1CCCc2cn(Cc3cccc(C(F)F)c3)nc21 564075575 GNEDCXBWQHGEFE-CYBMUJFWSA-N 277.318 3.205 0 50 CGAA Cn1nc(-c2cnc3cc(F)ccc3c2)nc1C(F)(F)F 1875246586 CCJYOWUAKYSXCO-UHFFFAOYSA-N 296.227 3.188 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)Cc1ccc(C)cc1 471910 WDQHYLXRCAZMIX-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA CCCCC(=O)Nc1c(Cl)cccc1C(=O)O 16623154 GYDLQPMLGCQHGN-UHFFFAOYSA-N 255.701 3.167 0 50 CGAA CCCCCCOc1ccc(CN2CCN(C)CC2)cc1 19633120 WMCOBGJXXFYVRA-UHFFFAOYSA-N 290.451 3.393 0 50 CGAA O=C1C[C@H](c2ccc(F)cc2)c2cc3c(cc2N1)OCCO3 2602265 GODDMVNCNMUGPJ-GFCCVEGCSA-N 299.301 3.071 0 50 CGAA CC1(C)CCC[C@@]2(C)[C@H](CC(=O)O)[C@@](C)(O)CC[C@H]12 204149836 ASWLRRLLSBVSOH-KOZAUXTDSA-N 268.397 3.455 0 50 CGAA COc1ccccc1NC(=O)N[C@H]1CCCC[C@@H]1C 6700136 GUCYJTFAYNKTRQ-RYUDHWBXSA-N 262.353 3.395 0 50 CGAA C[C@H](NC(=O)c1cccc(Cl)c1)c1ccncc1 6715629 NNZKAMKPPLZJOH-JTQLQIEISA-N 260.724 3.226 0 50 CGAA CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)C1CCCCCC1 1857683094 VJZPUADVOHGWIV-JJRVBVJISA-N 293.407 3.201 0 50 CGAA N[C@@H]1CCCN(C(=O)c2csc(C3CCCCC3)c2)C1 911624880 TYFHXDMHUOKWDQ-CQSZACIVSA-N 292.448 3.359 0 50 CGAA C[C@H]1C[C@H](C(=O)N[C@H](C)c2cnccn2)CC(C)(C)C1 585086795 KZRLZNZISRSLRC-XQQFMLRXSA-N 275.396 3.116 0 50 CGAA CCN(CC)CCN(C)Cc1ccc(SC)cc1 19637346 UTWXPPLKZJVRBT-UHFFFAOYSA-N 266.454 3.182 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1Cc1c(F)cccc1Cl 55292117 ZBYLLHWTTWPVRV-AWEZNQCLSA-N 299.773 3.397 0 50 CGAA c1ccc2sc(CN3CC[C@@H]4NCCC[C@@H]4C3)cc2c1 299802406 LPXZJQSPIPXZCD-ZBFHGGJFSA-N 286.444 3.475 0 50 CGAA C=CC(=O)N1CC[C@@](C)(Nc2cccc(C(F)(F)F)c2)C1 2090608564 MTBDEVWWJBIUOK-CQSZACIVSA-N 298.308 3.294 0 50 CGAA Cc1[nH]nc(NC(=O)c2ccc(C)n2C(F)F)c1Cl 2100543767 YJJJBTFWHMTJAI-UHFFFAOYSA-N 288.685 3.129 0 50 CGAA CC[C@H](CC(=O)Nc1c[nH]c2nccc-2c1C)C(F)F 2325799114 VZKNWXCPOUMONM-SECBINFHSA-N 281.306 3.443 0 50 CGAA Cc1sc2ncn(CCc3ccccc3)c(=O)c2c1C 307074 XBYHIURIMAMQCZ-UHFFFAOYSA-N 284.384 3.318 0 50 CGAA O=C(Nc1ccccc1)C1(c2ccccc2)CCOCC1 319509 ZUZGURMLWVARGY-UHFFFAOYSA-N 281.355 3.374 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C)c1 397900 OIDLWOZQUQGXCG-OLZOCXBDSA-N 275.348 3.133 0 50 CGAA CCc1cc(-c2ccns2)nc(N2CCCCC2)n1 2356165439 INFDDLCAFWGXTM-UHFFFAOYSA-N 274.393 3.153 0 50 CGAA Cc1ccccc1NC(=S)NCc1ccccc1 8683557 GUAXLFYUHSDZEJ-UHFFFAOYSA-N 256.374 3.482 0 50 CGAA CCC[C@@H](C)CN1CCC(Cn2cc(C3CC3)nn2)CC1 55393242 BZRSMFWQYAXXAQ-CQSZACIVSA-N 290.455 3.304 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1 247974090 CAOPRYUDNXTMLC-RIEGTJTDSA-N 293.794 3.338 0 50 CGAA NCc1c(Cl)cc(Br)cc1Cl 300850730 HBJOYPGWKVTKEO-UHFFFAOYSA-N 254.942 3.215 0 50 CGAA CCCOc1ccc(NC(=O)[C@@H](CC)OC)cc1Cl 65735977 LSWMVJLPMHVIBJ-GFCCVEGCSA-N 285.771 3.492 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)NC2CCCCCC2)cc1 514523 LQTRAXHQJZFENQ-ZDUSSCGKSA-N 291.391 3.302 0 50 CGAA O=C(NC1CCCCCC1)c1noc2c1CCCC2 2808471 NSBNMXKMRMDFBJ-UHFFFAOYSA-N 262.353 3.006 0 50 CGAA CCOC(=O)c1ccc2nc(Br)sc2c1 38844589 JQZQKEZCRZNJPC-UHFFFAOYSA-N 286.150 3.236 0 50 CGAA in-vitro CC(C)[C@H](O)CN(Cc1ccc(F)cc1)CC1CC1 252505822 VTZRQCPLTNGANT-MRXNPFEDSA-N 265.372 3.055 0 50 CGAA COc1ccc(CO[C@@H]2C[C@@H]3[C@H](CC2=O)C3(C)C)cc1 71786904 LJIIDTSKAFLGIS-SQWLQELKSA-N 274.360 3.216 0 50 CGAA CCCCN(C)C[C@@H](C)NC(=O)C(C)=C1CCCC1 253432314 JQHAQKHCFMNSDN-CYBMUJFWSA-N 266.429 3.114 0 50 CGAA COc1ccccc1CNC(=O)Cc1cc(C)ccc1C 76122527 SPZOMATXWBYZET-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA Cc1occc1CN1CCO[C@H](c2cccs2)C1 334849858 VZZSIWWWHSEVED-ZDUSSCGKSA-N 263.362 3.223 0 50 CGAA CCc1ncc(CN[C@H]2CCCc3c(O)cccc32)o1 453355579 DIGHKICCMUMSGI-AWEZNQCLSA-N 272.348 3.110 0 50 CGAA O=C1C[C@H]2C[C@@H]1[C@H](c1nc(-c3ccc(F)cc3F)no1)C2 333684939 PEMPIPNVWZBUDO-WHGOUJPWSA-N 290.269 3.097 0 50 CGAA CC(C)c1ncc(CN2CC[C@]3(CCCN(C)C3)C2)s1 334235527 KJWRKBRANFXYIF-INIZCTEOSA-N 293.480 3.184 0 50 CGAA CSCc1noc(-c2cc(-c3ccc(C)cc3)[nH]n2)n1 96162602 WUVXFYASNCGLJB-UHFFFAOYSA-N 286.360 3.298 0 50 CGAA CC(C)c1nn(C)cc1NC(=O)CO[C@H]1CCCC[C@@H]1C 331111430 JBXHCRHNSZGUTB-JSGCOSHPSA-N 293.411 3.077 0 50 CGAA CN1CCCN(C(=O)c2ccc(C3CCCC3)cc2)CC1 290791334 OCAMNAPDLGHYRQ-UHFFFAOYSA-N 286.419 3.122 0 50 CGAA Fc1ccc(C[C@H]2CCCN(c3ccncn3)C2)cc1 91694679 RSYJWQJVKZSBLM-CQSZACIVSA-N 271.339 3.075 0 50 CGAA Nc1cccc(-c2ccc(CN3CCCCC3)cn2)c1 97634913 NXUCGJFSOSBKRI-UHFFFAOYSA-N 267.376 3.317 0 50 CGAA COCc1cc(-c2cccc(OCC(C)C)c2)ncn1 97637902 SZVVDZHJLHVXKY-UHFFFAOYSA-N 272.348 3.325 0 50 CGAA C[C@@H]1c2c(F)cccc2CCN1C(=O)c1ccc(CN)cc1 299746835 BHLYPVZVQTWHDJ-GFCCVEGCSA-N 298.361 3.044 0 50 CGAA C[C@@H](NC(=O)c1onc2c1CCCC2)C1=CCCCC1 670456412 IFSQUZHIDWVCQW-LLVKDONJSA-N 274.364 3.172 0 50 CGAA C[C@@H](CC(F)(F)F)NCc1nncn1C1CCCCC1 952861710 IUZJDLICTQRCQR-JTQLQIEISA-N 290.333 3.214 0 50 CGAA Cc1ccc(-c2ccccc2CN2CC[C@@H]3CNC[C@@H]32)o1 1565507835 VSGJWCVOOVDFNO-PBHICJAKSA-N 282.387 3.049 0 50 CGAA Clc1ncc(Br)c(NC2CCCC2)n1 84193554 DIVUXBABVYOIOT-UHFFFAOYSA-N 276.565 3.247 0 50 CGAA in-vitro COc1cccc([C@H]2CCCN2c2nnc(C3CC3)o2)c1 276321431 UIJNCWPSESVSCU-CQSZACIVSA-N 285.347 3.297 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@@H]2C2CCC2)on1 170020751 YYDOAQDPDZXSKI-RDBSUJKOSA-N 274.364 3.083 0 50 CGAA CCOC(=O)c1csc(C2CCN([C@@H](C)CC)CC2)n1 192849002 PLLNKRMDJHQLAW-NSHDSACASA-N 296.436 3.298 0 50 CGAA C[C@@H](NC/C=C/c1ccccn1)[C@H](c1ccccc1)N(C)C 585117740 VKOHGPOPNOWCOS-GJQGDZCMSA-N 295.430 3.376 0 50 CGAA O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1O 58236 OOSNDHMLIFRVBM-UHFFFAOYSA-N 262.692 3.177 0 50 CGAA biogenic,in-vitro CN(CCn1cccn1)C[C@]1(c2ccccc2)CC1(C)C 1529102161 YUNNHROXKJUFGW-SFHVURJKSA-N 283.419 3.183 0 50 CGAA CSc1nc(N)cc(N[C@@H](C)C2=CCCCC2)n1 1529089923 CSGNRQYADAZNOD-VIFPVBQESA-N 264.398 3.082 0 50 CGAA C[C@H]1C[C@H]1C(=O)Nc1ccc(Br)cc1 6338790 LZRQMJUXGDPCAZ-OIBJUYFYSA-N 254.127 3.044 0 50 CGAA Cc1ccccc1C(=O)Cn1c(=O)sc2ccccc21 389883 YBFYDOFNWYCGSI-UHFFFAOYSA-N 283.352 3.254 0 50 CGAA CSc1ccc(/C=C2/N=C(c3ccco3)OC2=O)cc1 430277 KATXIGWDIAIWGQ-FMIVXFBMSA-N 285.324 3.346 0 50 CGAA O=C(C1CCCCC1)N1CCN(C2CCCCC2)CC1 12343491 MAEICGOAHFFMEL-UHFFFAOYSA-N 278.440 3.044 0 50 CGAA NC(=O)/C=C\c1ccccc1OCc1ccccc1Cl 1772491412 YFAHNXZMALWFLY-KTKRTIGZSA-N 287.746 3.418 0 50 CGAA Cc1nc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)co1 1775982479 QAVZRCDSRIUXIG-JYBOHDQNSA-N 270.336 3.090 0 50 CGAA CCCN(C(=O)c1ccncc1)c1ccc(C)cc1C(=O)O 15922204 DMTUEYGQLWRZPX-UHFFFAOYSA-N 298.342 3.145 0 50 CGAA CCc1cc(C(=O)N[C@H](C)c2ccncc2)cs1 16580442 GWTHZFRFZKOSML-SNVBAGLBSA-N 260.362 3.197 0 50 CGAA CC(C)COc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1 16604394 YHFDDFHPRRUNFH-CJNGLKHVSA-N 291.391 3.019 0 50 CGAA Cc1nc(-c2cccnc2)sc1C(=O)NCc1ccco1 16649160 CUUWIZDTLDMFEC-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA COc1cccc(NC(=O)[C@H](C)Oc2cccc(C)c2)c1 1002209 IBQYOVXRRZDRSL-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA Cc1cccc(NC(=O)NC2CCN(C(C)C)CC2)c1C 6742415 KHPIJEBTWKYXAH-UHFFFAOYSA-N 289.423 3.298 0 50 CGAA OCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1 2541915 WYKYUMGLXIZTMK-UHFFFAOYSA-N 286.281 3.310 0 50 CGAA COc1cccc(COc2ccc(C=O)cc2OC)c1 2558332 XLQIAFAAZPZEDL-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA in-vitro CC[C@H](C(=O)O)N1CCC[C@@H](c2ccccc2)CC1 248975125 QOALGOHAPASWNV-HUUCEWRRSA-N 261.365 3.119 0 50 CGAA FC(F)Oc1cncc(-c2cnc(C3CCOCC3)o2)c1 904833670 PULCMJCJZNMVFK-UHFFFAOYSA-N 296.273 3.232 0 50 CGAA Cc1cc(-c2cccc(C[C@@H](C)N)c2)c(F)cc1CN 1875279330 RTNQFILERVSRNO-GFCCVEGCSA-N 272.367 3.150 0 50 CGAA FC(F)(F)C1CC(CNC2(c3ccccn3)CC2)C1 1875393723 MEBSQTSQGNMZNJ-UHFFFAOYSA-N 270.298 3.249 0 50 CGAA Cc1cc(C(=O)NCc2cccc(NC(C)C)c2)cn1C 1875300917 VWOUCOCBHSYVRR-UHFFFAOYSA-N 285.391 3.084 0 50 CGAA Cc1ccc(C)c([C@@H]2NC(=O)c3cc(F)c(F)cc3N2)c1 877859201 NULMMXZZTDEXDE-HNNXBMFYSA-N 288.297 3.436 0 50 CGAA Cc1cc2ncnc(N3CC(CC(C)(C)CN)C3)c2cc1C 2325812546 VVIKLUFGXLBBGO-UHFFFAOYSA-N 298.434 3.058 0 50 CGAA CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2 42714 BADRXCZZUGMXDN-UHFFFAOYSA-N 268.316 3.000 0 50 CGAA aggregator Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1N 56624 OIDXADKOPPNJOB-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA Cc1cccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)c1 270683 VIEVMJRONBXSCS-CHWSQXEVSA-N 275.735 3.017 0 50 CGAA COc1ccccc1C1=[N+]([O-])C(C)(C)C(c2ccccc2)=N1 275593 AYALQISXPQZMQW-UHFFFAOYSA-N 294.354 3.234 0 50 CGAA O=C(Nc1ccc(F)cc1F)c1ccc(F)cc1 299454 QKIQZOKXELPRFU-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12 317748 JSUHTSLZPODQEH-UHFFFAOYSA-N 284.267 3.168 0 50 CGAA biogenic COc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 366883 VFDJJFBKDRQPGE-OAHLLOKOSA-N 270.357 3.392 0 50 CGAA COc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1 451931 KRHCUDNFCMNCAK-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA COc1ccc2cc(Br)ccc2c1CO 473218 SOVDLTFOHOEBCC-UHFFFAOYSA-N 267.122 3.103 0 50 CGAA O=Cc1cn(-c2cccc(Cl)c2)nc1-c1cccnc1 732219 REYFILYJILANJH-UHFFFAOYSA-N 283.718 3.400 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccco1 3607348 HSRCAUXZFMTUSP-JTQLQIEISA-N 279.723 3.017 0 50 CGAA O=C(Nc1ccccc1)C1=NO[C@@H](c2ccccc2)C1 4543018 BDKIBPNHXICGBI-OAHLLOKOSA-N 266.300 3.143 0 50 CGAA COc1ccccc1/C=C1\N=C(c2ccccc2C)OC1=O 4714040 HQVAJAZFUNABDE-PTNGSMBKSA-N 293.322 3.348 0 50 CGAA Cc1ccccc1CSCC(=O)Nc1nccs1 8909072 NCPRTQGFHAFRFP-UHFFFAOYSA-N 278.402 3.323 0 50 CGAA C[C@H](O)c1ccccc1NC(=O)CO[C@@H]1CCC[C@@H](C)C1 225339657 IAIZNQCABFGLFV-HZSPNIEDSA-N 291.391 3.274 0 50 CGAA CC[C@@H](C)N(Cc1cccnc1)Cc1nn(C)cc1Cl 55271955 OICTWRDPESNPOH-GFCCVEGCSA-N 292.814 3.269 0 50 CGAA Cc1cc(N[C@H](C)c2cnn(C)c2)nc(-c2ccccc2)n1 65384395 IQDYLBMNHQBINQ-CYBMUJFWSA-N 293.374 3.359 0 50 CGAA CCn1nccc1CN(C)Cc1cccc2c1OC(C)(C)C2 352369134 NKULTOVXKSKDOV-UHFFFAOYSA-N 299.418 3.249 0 50 CGAA CCc1nnc([C@@H](C)N2CC[C@@H](c3ccccc3)C2)o1 229647591 YJYMHOCYEVUDTG-TZMCWYRMSA-N 271.364 3.183 0 50 CGAA Clc1ccc(CNc2cnccn2)cc1Cl 4105233 LRKUGIJJWRPNCR-UHFFFAOYSA-N 254.120 3.396 0 50 CGAA Cc1csc(CNC[C@H]2CCO[C@@H]2c2ccccc2)n1 328644901 ZNCGRMIOLIBRQH-GDBMZVCRSA-N 288.416 3.319 0 50 CGAA c1cc2cc(CN3CC4(CCCOC4)C3)ccc2o1 334636617 DDCGLCVGVZPEQR-UHFFFAOYSA-N 257.333 3.045 0 50 CGAA c1ccc2c(c1)OCCC[C@@H]2NCc1cnc2n1CCCC2 367439758 WURCYIZFGYQQAI-INIZCTEOSA-N 297.402 3.223 0 50 CGAA Cc1nc[nH]c1-c1nccn1CCc1ccccc1Cl 71315693 PGMZXEZCDKMGLY-UHFFFAOYSA-N 286.766 3.478 0 50 CGAA COc1ccc2ccccc2c1CN1CC[C@@H](CC(=O)O)C1 216246290 UNJJTSXAPKVESH-ZDUSSCGKSA-N 299.370 3.145 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(F)c2F)cn1 223508243 BTPHDASFGXSTPZ-NSHDSACASA-N 290.313 3.468 0 50 CGAA C[C@H](c1ccc(-c2cn(C)cn2)cc1)N1CCCC1 426666926 CGCWPWKYTOPMHW-CYBMUJFWSA-N 255.365 3.244 0 50 CGAA O=C(CCCc1c[nH]c2ccccc12)N1CCCCO1 180912396 OAMBNVJIKLGJNS-UHFFFAOYSA-N 272.348 3.045 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)O[C@H]([C@@H]2[C@@H]3C=CC[C@@H]32)N1C 257356394 HSWZMPCTRIOUIG-LCOJOVDMSA-N 255.361 3.226 0 50 CGAA CN(Cc1cc(F)cc(C(F)(F)F)c1)CC(C)(C)CO 449431839 ZHQISWYIGUFSKB-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA CCCSCC(=O)N[C@H](C)c1nc2cc(C)ccc2[nH]1 299795990 MFKXZTLLUFSDML-LLVKDONJSA-N 291.420 3.192 0 50 CGAA CC[C@H](N)c1ccc(OCC(F)(F)F)c(F)c1 575436298 DNBDUCJAIMBXRH-VIFPVBQESA-N 251.223 3.177 0 50 CGAA O=C(C[C@@H]1C=CCC1)NCc1c[nH]nc1-c1ccc(F)cc1 584890697 QOEKMQFSDGLQHZ-GFCCVEGCSA-N 299.349 3.188 0 50 CGAA CN[C@@H](COc1ccc(Cl)c(Cl)c1)C1CC1 95627549 NHSIHNJNEYLTBS-LBPRGKRZSA-N 260.164 3.370 0 50 CGAA in-vitro CC[C@@H](C)[C@@H](NC(=O)c1ccc(O)cc1F)C(F)(F)F 408514862 SYYQMNPQVFPJON-RDDDGLTNSA-N 293.260 3.238 0 50 CGAA Cc1nn(C(C)C)cc1CNc1nccnc1C(C)C 1616038820 WCYBUBYIPAWPDO-UHFFFAOYSA-N 273.384 3.298 0 50 CGAA COc1ccc(Cl)cc1NC(=O)N[C@@H](C)[C@@H]1CCCO1 609061 HFOHCTGLGLCRSC-CABZTGNLSA-N 298.770 3.038 0 50 CGAA Cn1cc(CCn2ccnc2-c2ccc(Cl)cc2)cn1 1875247596 XTXRXPMIWMXOCF-UHFFFAOYSA-N 286.766 3.180 0 50 CGAA COc1nc2ccccc2cc1-c1cccnc1O 1875250740 DAACNZGOFVIONL-UHFFFAOYSA-N 252.273 3.011 0 50 CGAA CNC(=O)c1ccccc1-c1nc(-c2cccc(C)c2)no1 1056929 NLRYUFHURIPQEL-UHFFFAOYSA-N 293.326 3.072 0 50 CGAA CSCc1nnc2sc(-c3ccccc3Cl)nn12 1772491376 IWENNIZDSARFSA-UHFFFAOYSA-N 296.808 3.369 0 50 CGAA CCOC(=O)c1cc(-c2ccccc2)n(CCOC)c1C 16578695 HVNPWYZKSMMDMX-UHFFFAOYSA-N 287.359 3.287 0 50 CGAA COc1ccccc1CNC(=O)CCc1ccc(F)cc1 18116725 SYQBHNQREKKTMY-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA COc1cccc2c1OC[C@@H](NCc1ccc(C)s1)C2 19227418 YXAVYEWAEZYGKJ-ZDUSSCGKSA-N 289.400 3.158 0 50 CGAA O=C(Nc1ccccc1Br)c1cccc(O)c1 19483483 PCDPSQYUELNSTI-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA Cc1ccc(NC(=O)CCN2C[C@H](C)C[C@@H](C)C2)cc1 4152809 CBARPLBGFMDFLQ-HUUCEWRRSA-N 274.408 3.302 0 50 CGAA O=C1O[C@@H](c2ccccc2)C[C@H]1Nc1ccccc1 1842996 IYCPYPQDJPLEQF-HUUCEWRRSA-N 253.301 3.155 0 50 CGAA Oc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)n[nH]1 4281857 PFRVPVVNMKUTJW-JXMROGBWSA-N 281.290 3.487 0 50 CGAA C[C@@H](NC(=O)Cc1ccccc1Cl)c1ccncc1 7184344 QWQIOHNCDKRRPZ-LLVKDONJSA-N 274.751 3.155 0 50 CGAA Cc1cc(C(=O)N2CCN(c3ccccc3C)CC2)c(C)o1 7185212 XEEFOPOEFGVAPJ-UHFFFAOYSA-N 298.386 3.167 0 50 CGAA Cc1ccccc1[C@@H]1CCCN(C(=O)c2cnsc2)C1 1857694724 VFHRMRJWDSTGON-CYBMUJFWSA-N 286.400 3.471 0 50 CGAA CNC(=O)c1ccc(-c2cnc3cc(F)ccc3c2)s1 1875247635 MUBSSWGIPLRRLT-UHFFFAOYSA-N 286.331 3.462 0 50 CGAA FC(F)(F)Oc1ccc(I)cc1 167109 RTUDBROGOZBBIC-UHFFFAOYSA-N 288.006 3.190 0 50 CGAA in-vitro O=C(NCc1ccccc1)c1ccc(Br)cc1 275264 RLXPLHLLCIBNAN-UHFFFAOYSA-N 290.160 3.379 0 50 CGAA in-vitro Brc1ccc(-c2cn3cccnc3n2)cc1 424363 MUBZZRZIBNKULO-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA in-vitro COc1ccc(CNc2nc3ccccc3n2C)cc1 804805 QBPUGVSOWGGGPP-UHFFFAOYSA-N 267.332 3.194 0 50 CGAA CCCn1cc(NC(=O)N2CC3(CCC3)[C@H]2C(C)C)cn1 814651627 JXIJOMDONBMQQK-CQSZACIVSA-N 290.411 3.336 0 50 CGAA c1ccc2c(-c3noc([C@H]4[C@H]5COCC[C@H]54)n3)nccc2c1 1875307396 DSCHYKHEAWHDEG-HZSPNIEDSA-N 293.326 3.035 0 50 CGAA Cc1ccc(CN2CCN(C3CCCCC3)CC2)cc1 19789319 JMDUJHFQNGBJLG-UHFFFAOYSA-N 272.436 3.445 0 50 CGAA C[C@@]1(F)CCCN(C(=O)c2cc(Cl)ccc2F)C1 295689618 ZLBYINIDKXZYSC-CYBMUJFWSA-N 273.710 3.443 0 50 CGAA CC(C)c1ccc(CN(C)Cc2cnccn2)cc1 80966156 IWZWWPOBVHJSFF-UHFFFAOYSA-N 255.365 3.232 0 50 CGAA COc1ccc2occ(C(=O)c3ccccc3C)c(=O)c2c1 52327 KXFXRAXHJSHIAJ-UHFFFAOYSA-N 294.306 3.341 0 50 CGAA biogenic O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(F)cc1 352164 NAMLOYLXACIDFU-UHFFFAOYSA-N 283.306 3.273 0 50 CGAA CN(Cc1ccoc1)C1=NC[C@H](c2ccc(Cl)cc2)N1 2325863336 DTSTURKIYGMGQK-CQSZACIVSA-N 289.766 3.065 0 50 CGAA COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1C(C)C 245339208 RFANOEPKXIMCMJ-JYJNAYRXSA-N 287.403 3.446 0 50 CGAA CCC(=O)Oc1ccc2c(C)c(CC)c(=O)oc2c1C 449568 YWMBPSPFRFJOOK-UHFFFAOYSA-N 274.316 3.288 0 50 CGAA Cc1n[nH]c(C)c1-c1ccc(Cl)c(C(=O)O)c1 4553159 RNFZMTYQOASLKM-UHFFFAOYSA-N 250.685 3.045 0 50 CGAA CC(=O)c1cccc(OCCCN2CCC[C@@H](C)C2)c1 4870336 BISMXCWBLKDMJP-CQSZACIVSA-N 275.392 3.390 0 50 CGAA O=C(NCCCN1CCCCCC1)c1ccc(Cl)cc1 10111078 MUTDVBFMBDLGLG-UHFFFAOYSA-N 294.826 3.336 0 50 CGAA CCN(C(=O)NCCOC(C)(C)C)c1ccccc1 225521643 CXYWJGSOTCKHIO-UHFFFAOYSA-N 264.369 3.038 0 50 CGAA CCCCSCc1ccccc1OC(=O)NC 23115225 UKBDHOJVMCYLPN-UHFFFAOYSA-N 253.367 3.438 0 50 CGAA Cc1cccnc1C[C@@H](C)N(C)Cc1ccccc1C(=O)O 67920312 VXOUXNLIRRJHCX-CQSZACIVSA-N 298.386 3.151 0 50 CGAA CCC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCC2)c1 65364524 WPQHNCBVUPKNGB-UHFFFAOYSA-N 294.782 3.361 0 50 CGAA O[C@H](c1cccc(Cl)c1)c1nc(Cc2ccccc2)n[nH]1 65403351 JYIYEUYYVCPTQS-OAHLLOKOSA-N 299.761 3.131 0 50 CGAA O=C(CC1CC1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 67603753 QKFXGYUWNZQOPI-CQSZACIVSA-N 279.767 3.040 0 50 CGAA O=C(Cn1ccc2ccc(Cl)cc21)NCc1cccnc1 31819540 HMOOTTJRXKLPHH-UHFFFAOYSA-N 299.761 3.006 0 50 CGAA C[C@H](c1nc(C2CC2)no1)N1CCO[C@@H](c2ccccc2)C1 229242572 KDSXHZRVNMVCKF-IUODEOHRSA-N 299.374 3.082 0 50 CGAA COC(=O)C(C)(C)Cc1ccc(C(=O)OC(C)(C)C)s1 215759693 MBQCQBNCUQVCNP-UHFFFAOYSA-N 298.404 3.445 0 50 CGAA O=C(NCCOc1ccccc1Cl)C1CCCC1 72115918 YPDZGTYEOZDCDE-UHFFFAOYSA-N 267.756 3.025 0 50 CGAA N=C(O)[C@H]1CCC[C@@H](C(=O)N(C2CCC2)C2CCC2)C1 329245933 VLFBLKQWBZPYGS-NWDGAFQWSA-N 278.396 3.262 0 50 CGAA CSc1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1 6697192 AJHCBUUAKHQAGF-UHFFFAOYSA-N 297.742 3.243 0 50 CGAA C[C@@H]1CCCCN1C1CN(Cc2ccnc3ccccc23)C1 72167434 JPIQRWVZXGDMEP-OAHLLOKOSA-N 295.430 3.293 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c(C)c1 229821442 UTGZZRGNPNIDMF-UXIGCNINSA-N 269.344 3.005 0 50 CGAA Cc1sc(/C=C/c2ccnn2C(C)C)nc1C(=O)O 286990391 DEWGGBYXRANTPI-SNAWJCMRSA-N 277.349 3.098 0 50 CGAA CC1(C)CN(CCc2ncc[nH]2)C[C@@H]1c1ccccc1 426434396 ATXDYDSIAPOTCK-OAHLLOKOSA-N 269.392 3.078 0 50 CGAA COc1ccc(-c2cc(C)cnc2N)c2cccnc12 426535694 SZOFFXIMDVNGAZ-UHFFFAOYSA-N 265.316 3.196 0 50 CGAA CCNC(=O)c1ccccc1-c1cnn(CCC(C)C)c1 96138851 MFRZLSNNJISMAT-UHFFFAOYSA-N 285.391 3.346 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CC=C[C@@H]2C(C)C)c1 299764929 WZKDXWAZXVNQGL-OAHLLOKOSA-N 272.348 3.318 0 50 CGAA Cc1cc(C)cc(N2CCN(CC[C@H]3CC3(F)F)CC2)c1 670452490 WDDPVHWSJKZBHT-HNNXBMFYSA-N 294.389 3.471 0 50 CGAA Cc1nn(-c2ccc(Cl)cc2)c(N)c1Br 43664896 XIAHQXWXXAJRTM-UHFFFAOYSA-N 286.560 3.179 0 50 CGAA in-vitro O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@]12CC[C@H]1C2 685965975 KAKTWVYNDZQZCE-ONGXEEELSA-N 276.279 3.032 0 50 CGAA CCC[C@H](C(=O)N(Cc1ccncc1)C1CC1)n1cccc1 952871790 BLKONCIZHPBSIE-QGZVFWFLSA-N 297.402 3.416 0 50 CGAA CN(C)Cc1ccc([C@@H]2CCCN2C(=O)C2CC=CC2)cc1 952983330 UFSZUGUAJAWYSH-SFHVURJKSA-N 298.430 3.378 0 50 CGAA COC(=O)c1cc(Br)cc(OC(F)(F)F)c1 97756703 VYCKPWPOXYIYQQ-UHFFFAOYSA-N 299.042 3.134 0 50 CGAA in-vitro C[C@@H]1C[C@@H]1c1ccc(CN2CCC[C@H](CCC(=O)O)C2)o1 86809493 JUZSCBXZTMTSQW-NFAWXSAZSA-N 291.391 3.480 0 50 CGAA Cc1ccccc1CNC(=O)NCCC[C@H]1CCCCO1 186597410 YICZKKPOGDLJEY-MRXNPFEDSA-N 290.407 3.144 0 50 CGAA CSc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 401736 WBWJXFJNJSYIPP-OLZOCXBDSA-N 293.388 3.238 0 50 CGAA in-vitro CCCCc1ccc(C(=O)Nc2cnn3c2NCCC3)cc1 1506398178 ICNTWBWUXMBIOX-UHFFFAOYSA-N 298.390 3.294 0 50 CGAA COCCn1nc(C)nc1[C@@]1(c2cccs2)CC1(C)C 1857680407 MLORTWCXCWPXGC-HNNXBMFYSA-N 291.420 3.010 0 50 CGAA C/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1 278835 OFBBRCRBNFPJPS-LHHJGKSTSA-N 258.409 3.392 0 50 CGAA Cc1cc(Cl)ccc1C(=O)NCc1nccs1 152222450 JQAWSQLXBJQGRV-UHFFFAOYSA-N 266.753 3.035 0 50 CGAA CCc1cnc(C)nc1NCCCOC1CCCC1 1704352423 YJGAVIDGOQNMEU-UHFFFAOYSA-N 263.385 3.109 0 50 CGAA CC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1 14398453 CFYUFHPVFIWMBM-ZJUUUORDSA-N 255.745 3.022 0 50 CGAA OC1([C@@H]2CCCN2Cc2ccc(-c3ccccn3)cc2)CC1 1772808696 YPBIRIHSCUMUPJ-SFHVURJKSA-N 294.398 3.238 0 50 CGAA Cc1nc(C(C)(C)n2nnc3ccccc32)sc1C 5378474 BJLUKMMEYXRKAN-UHFFFAOYSA-N 272.377 3.288 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CNC(C)(C)C 11617113 URMJPEDTGXJUMD-QXSJWSMHSA-N 285.472 3.213 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2C1 13424120 UEWKWGAMGRTPIT-TXEJJXNPSA-N 273.307 3.062 0 50 CGAA C[C@H]1CCc2c(sc3[nH]c(=S)nc(N)c23)C1 18038344 XYQNAGGEYUXJJY-YFKPBYRVSA-N 251.380 3.061 0 50 CGAA CCCOc1ccc(Cn2c(CO)nc3ccccc32)cc1 2826327 PRNLEFMLWMJXPF-UHFFFAOYSA-N 296.370 3.366 0 50 CGAA COc1cccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)c1 1002210 IBQYOVXRRZDRSL-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA O=C(c1c(O)cc(F)cc1F)N1CCC[C@@H]1c1ccco1 116453636 YIFPDVNLSAQKQG-LLVKDONJSA-N 293.269 3.241 0 50 CGAA Cc1cc(CN(C)Cc2cnc(-c3ccccc3)o2)no1 929256341 BZMUDGYZPHCSMS-UHFFFAOYSA-N 283.331 3.270 0 50 CGAA C=Cn1nccc1CNCc1cc(C)ccc1OC(F)F 1775992273 KRGBPUSALWUYEL-UHFFFAOYSA-N 293.317 3.183 0 50 CGAA O=CNCc1nc2ccccc2n1CCC1CCCCC1 4809898 LAQGJNYJYVLXIF-UHFFFAOYSA-N 285.391 3.253 0 50 CGAA C=CC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1 2325884331 BYQJYHNSKJLWDV-UHFFFAOYSA-N 254.333 3.060 0 50 CGAA CC(C)CN1C(=O)c2ccccc2[C@]1(O)Cc1ccccc1 86360 KATBHAOYBTWGDZ-LJQANCHMSA-N 295.382 3.186 0 50 CGAA O=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 87924 JBUYSARPCXKALO-UHFFFAOYSA-N 281.267 3.383 0 50 CGAA Clc1cccc(OCCOCCN2CCCCC2)c1 2895674 OZSJPWDRDLCGES-UHFFFAOYSA-N 283.799 3.221 0 50 CGAA COc1cc(-c2nc(-c3ccccn3)no2)ccc1C 109496315 OGKQRMZVKDCQKF-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA COC(C)(C)C[C@H](C)NCc1nncn1C1CCCCC1 65397821 NSEGXJUFPQNEMD-ZDUSSCGKSA-N 294.443 3.077 0 50 CGAA Cc1cc(-n2nc(C(C)C)nc2CCc2ccco2)ccn1 65398399 GUVDUKSVTMZOJJ-UHFFFAOYSA-N 296.374 3.472 0 50 CGAA Cc1ccc(CN(C)C(=O)c2cccc(-c3ncc[nH]3)c2)o1 67641930 FSPFOILYIFEYPI-UHFFFAOYSA-N 295.342 3.250 0 50 CGAA COc1ccc(CN(C)Cc2cnn(C)c2)c2ccccc12 119731416 HUAXABSICZLTEC-UHFFFAOYSA-N 295.386 3.214 0 50 CGAA CCC(=O)N1CCC[C@@H](CCc2ccccc2F)C1 65397593 JBTPGPOQHDGGQK-ZDUSSCGKSA-N 263.356 3.407 0 50 CGAA Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21 5475 OJZZJTLBYXHUSJ-UHFFFAOYSA-N 266.304 3.217 0 50 CGAA aggregator,biogenic,in-vitro Cc1nccn1CCCN1CCCC[C@@H]1c1ccccn1 72129223 SOAYQLRGXFRBSZ-QGZVFWFLSA-N 284.407 3.204 0 50 CGAA Cc1nc([C@H]2CCCN2CCOCC(C)C)cs1 253396964 CGJSNDWJGMQRPP-CQSZACIVSA-N 268.426 3.261 0 50 CGAA CCOc1ccccc1-c1nnc2c(Cl)cccn12 32520287 IEWZQJAHJCLRPG-UHFFFAOYSA-N 273.723 3.448 0 50 CGAA Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)C1CC1 30830970 FORSTALSFCREMN-UHFFFAOYSA-N 284.315 3.189 0 50 CGAA CCSCC(=O)N1CCCC[C@@H]1CCc1ccccn1 219315757 ZOGICGLIHLTSKC-OAHLLOKOSA-N 292.448 3.148 0 50 CGAA COc1ccc(F)c(CN(C)[C@@H](C)c2ccon2)c1 216266009 BPXRHYBTOTWGQO-JTQLQIEISA-N 264.300 3.015 0 50 CGAA Cc1ccccc1Cc1noc(C2CCN(C3CC3)CC2)n1 283992491 PTJCKYSFTPFNOR-UHFFFAOYSA-N 297.402 3.311 0 50 CGAA C[C@H](NC(=O)CC1CCCC1)c1nncn1C1CCCC1 223102097 OGVSCRVDUVMIDR-LBPRGKRZSA-N 290.411 3.151 0 50 CGAA O=C(CCc1ccccc1Cl)NCCC[C@H]1CCOC1 223395896 ROQKTQFUDRCNEV-ZDUSSCGKSA-N 295.810 3.206 0 50 CGAA CC[C@H](NC(=O)c1cccc2cc(C)oc12)[C@H]1C[C@@H](O)C1 223524759 VDNSIXMFGRMLQW-YDHLFZDLSA-N 287.359 3.021 0 50 CGAA CCC/C=C/[C@@H](C(=O)O)N1CCC(c2ccncc2)CC1 95375811 MKTHTXFROISDFD-APHBUQMISA-N 288.391 3.071 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)Nc1cccc(Cl)c1O 183783787 BSRGYYKALZYGIF-SSDOTTSWSA-N 293.754 3.128 0 50 CGAA CC[C@@H](NC(=O)c1csc(C(C)C)c1)[C@H]1C[C@H](O)C1 244723528 MDGFXYMHXAYKFL-RAIGVLPGSA-N 281.421 3.151 0 50 CGAA Cc1c(CN(C)C(=O)c2csc3ccccc23)cnn1C 548396926 HKZPVNIKSQOPHY-UHFFFAOYSA-N 299.399 3.215 0 50 CGAA CCCc1nc(N2CC[C@@H](c3ccc(F)cc3)C2)no1 670447571 IJGRHRQUPSHEJN-GFCCVEGCSA-N 275.327 3.155 0 50 CGAA CC[C@H](C(=O)NCc1cncn1C1CC1)c1ccccc1 670460441 MSPDPSYFVWDMID-INIZCTEOSA-N 283.375 3.028 0 50 CGAA C=CC(=O)N1CCC[C@@H](Cc2cc(Cl)ccc2OC)C1 1338389154 GVCJCEAXLNJLDV-LBPRGKRZSA-N 293.794 3.316 0 50 CGAA Fc1cccc(Cl)c1CN1CCOCC2(CCC2)C1 170595233 QAEVKICZSYUSRZ-UHFFFAOYSA-N 283.774 3.482 0 50 CGAA Cc1cc(C(=O)N2CC3(CCC3)[C@@H]2c2cccnc2)ns1 585130467 QUOOIZQKPPBXAB-AWEZNQCLSA-N 299.399 3.214 0 50 CGAA CCOCc1csc(NCc2ccc3c(c2)OCO3)n1 1615587940 WCFIFTTYHHVDPI-UHFFFAOYSA-N 292.360 3.020 0 50 CGAA O=C(/C=C/c1ccco1)Nc1cc(Cl)ccc1C(=O)O 237511 NEJHSZBHFANDPO-GQCTYLIASA-N 291.690 3.283 0 50 CGAA O=C(O)c1ccc(C(F)(F)F)cc1Br 1847579 SINIIFNWZPCJGU-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro C/C=C/C=C/C(=O)Nc1cc(Cl)c(OC)cc1OC 3081009 JBECVLPFBIGKOM-YTXTXJHMSA-N 281.739 3.428 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)no1 475320 WYWPGVNNNIALQB-SECBINFHSA-N 280.711 3.042 0 50 CGAA O=C(O)C(O)(c1ccccc1Cl)c1ccccc1Cl 5226804 OJYHUFNZIWRMPT-UHFFFAOYSA-N 297.137 3.314 0 50 CGAA CC[C@@H](C)NC(=O)CSc1ccc2ccccc2n1 5626919 YAOBYEJJEHDJIT-LLVKDONJSA-N 274.389 3.242 0 50 CGAA COc1cc(C(=O)OC(C)(C)C)ccc1Br 12471688 QVCCBRWZXNOFCC-UHFFFAOYSA-N 287.153 3.413 0 50 CGAA O=C(Nc1ccncc1)c1c(F)cccc1Cl 16604122 JGWGGLCMZZXEKA-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CC1(C)CN2C(c3ccc(Br)cc3)N2C1 19167822 CPYXGOFANCHCCU-UHFFFAOYSA-N 267.170 3.020 0 50 CGAA c1csc(Cc2noc(-c3cccc4nccnc34)n2)c1 19228002 RGSMHPBOUUWRIS-UHFFFAOYSA-N 294.339 3.332 0 50 CGAA Fc1ccccc1CN1CCN(C[C@@H]2CC=CCC2)CC1 19880278 ASHSTEJRNUUTIG-MRXNPFEDSA-N 288.410 3.300 0 50 CGAA COc1ccccc1NC(=O)CCN1C[C@@H](C)C[C@@H](C)C1 4525487 IPFUXRKOKQMRLZ-OKILXGFUSA-N 290.407 3.002 0 50 CGAA O=c1oc2ccccc2c(O)c1C(=S)Nc1ccccc1 5687889 PBDFQMFINKTFFT-UHFFFAOYSA-N 297.335 3.286 0 50 CGAA CNCCc1ccc(OCc2ccccc2)c(OC)c1 4576595 UBRNVFIXTALUNI-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA in-vitro Cc1cccc(-c2nccn2Cc2ccc3nc[nH]c3c2)n1 1857670971 JNGBVVOXYWXDJE-UHFFFAOYSA-N 289.342 3.178 0 50 CGAA Cc1nc(NC2C[C@@H](C)O[C@H](C)C2)cc(-c2ccccn2)n1 1875255351 GPBARILYWBUBHY-VXGBXAGGSA-N 298.390 3.215 0 50 CGAA C[C@@H](NCCCC1(O)CCC1)C(C)(C)C(=O)OC(C)(C)C 888098866 PUFPEEYLEZRHGK-CYBMUJFWSA-N 299.455 3.028 0 50 CGAA COc1ccc(C(=O)Nc2cncc(C(C)C)c2)o1 888236921 LFTXXGUWFWKSET-UHFFFAOYSA-N 260.293 3.059 0 50 CGAA CC[C@@H]1CC[C@H](C)N1CC(=O)N1[C@H](C)CCC[C@H]1C 252477690 UCZMUBNNVLLJJI-GBJTYRQASA-N 266.429 3.039 0 50 CGAA NC(=S)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 34327 TUQJYIZPEFPZPA-OAHLLOKOSA-N 281.384 3.081 0 50 CGAA COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2 338037 QQQCWVDPMPFUGF-ZDUSSCGKSA-N 270.284 3.107 0 50 CGAA biogenic,in-vitro CCn1nc(C)c(NC(=S)NC2CCCCC2)c1C 612307 ZCRKGTPXGJQUEO-UHFFFAOYSA-N 280.441 3.139 0 50 CGAA Cc1occc1C(=O)Nc1nnc(-c2cccs2)s1 1000098 VQJZHNAEDKHXAA-UHFFFAOYSA-N 291.357 3.420 0 50 CGAA C[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)CN(C)C 2351753 PFFUBHFIRMDASU-HNNXBMFYSA-N 296.414 3.281 0 50 CGAA CCC[C@H](C(=O)N(C)C[C@@H]1CCCN1C)c1ccccc1 421701271 HIXKZUAJVZLVNF-IRXDYDNUSA-N 288.435 3.123 0 50 CGAA CCC(CC)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1 67855352 KZIMEMJXPQSVMU-UHFFFAOYSA-N 275.396 3.053 0 50 CGAA C[C@@H](NCCC(=O)NC1CCCCC1)C1=CCCCC1 65528553 OSJRTVBBAJNDFA-CQSZACIVSA-N 278.440 3.304 0 50 CGAA Cc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1 13571112 MCGZRIAQXGFARU-UHFFFAOYSA-N 265.312 3.133 0 50 CGAA O=C1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1 36457742 VDRJIVUPMPNZBO-QGZVFWFLSA-N 265.356 3.245 0 50 CGAA CCc1cc([C@@H](C)Nc2cc(CC)nc3ccnn23)on1 72409286 MQVFIBBPLYGFKO-SNVBAGLBSA-N 285.351 3.015 0 50 CGAA C[C@@H](c1ccncn1)N(C)Cc1ccc2c(c1)CC(C)(C)O2 215067060 FSGBPEMJHZKMGB-ZDUSSCGKSA-N 297.402 3.383 0 50 CGAA CC(C)[C@@H]1C[C@@H](CNC(=O)c2cc[nH]n2)c2ccccc21 329862325 QZBGEPUIFGALPF-WFASDCNBSA-N 283.375 3.067 0 50 CGAA CO[C@@H]1CCCN(Cc2ccccc2OC(F)(F)F)C1 130292594 HAZIDQLDOCWGDM-GFCCVEGCSA-N 289.297 3.196 0 50 CGAA CC(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl 138817456 UDRBJVPGWJWEKC-UHFFFAOYSA-N 280.538 3.198 0 50 CGAA Cc1nc(CN(C)C(=O)c2ccn(C(C)(C)C)c2)cs1 220067508 NFSHIDNJVAYMAJ-UHFFFAOYSA-N 291.420 3.280 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1cccn1C 227155121 HBCIYBARMGIOEO-CKEIUWERSA-N 298.386 3.016 0 50 CGAA C[C@@H](O)c1cccc(-c2cccc3cccnc23)n1 96165202 MXBVCPUMFFYCDR-LLVKDONJSA-N 250.301 3.350 0 50 CGAA CCCCN(Cc1ccccc1)C(=O)NCC1(C)COC1 426517530 DRPXJRDLXOWZTH-UHFFFAOYSA-N 290.407 3.035 0 50 CGAA CC(C)(N)CNC(=S)Nc1c(Cl)cccc1Cl 95918139 PFWFTUFFEKIRKC-UHFFFAOYSA-N 292.235 3.017 0 50 CGAA Fc1cc(I)cc(OC(F)F)c1 238525769 HFMWPLUFPWOTEX-UHFFFAOYSA-N 288.006 3.032 0 50 CGAA CCc1cnc(C)nc1C[C@H]1COc2c(cccc2OC)C1 95352311 UMEXHCSNDXWPHH-ZDUSSCGKSA-N 298.386 3.150 0 50 CGAA Cc1ncsc1CCN(C)CCCc1ccco1 244748602 OKQUDDIFFOFKDE-UHFFFAOYSA-N 264.394 3.152 0 50 CGAA CCc1nc(C)c(C(=O)N[C@@H](CC)c2ncccc2C)o1 534668928 SLUNZKHIQSHKPS-LBPRGKRZSA-N 287.363 3.130 0 50 CGAA Cc1c(NC(=O)c2cccs2)cccc1C(=O)N(C)C 823639152 PUQGWVFUDOXXID-UHFFFAOYSA-N 288.372 3.011 0 50 CGAA Cc1ccc(OCCCN(C)C(=O)[C@H]2CC2(C)C)cc1 952980754 YFLOACZAOFPOOP-OAHLLOKOSA-N 275.392 3.268 0 50 CGAA C[C@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)CC1(C)C 274274010 XNZLCFRSIYFMLW-LBPRGKRZSA-N 285.391 3.082 0 50 CGAA CC1(C)CCCC[C@H]1C(=O)Nc1ccc2oc(=O)[nH]c2c1 194172386 AKZJQZIPXVKYOV-NSHDSACASA-N 288.347 3.276 0 50 CGAA CC(C)c1nnc2n1C[C@@H](NC[C@@H](C)c1ccccc1)CC2 194338614 NKAQSTVHNFSUAO-ZBFHGGJFSA-N 298.434 3.110 0 50 CGAA CCN1CCC(CNc2ncnc3sc(C)cc23)CC1 761205710 OUIRYHCKUPPSCD-UHFFFAOYSA-N 290.436 3.144 0 50 CGAA c1ccc(Sc2cncc(N3CCCCC3)n2)nc1 1615627326 KIOQUCYNGKUWEA-UHFFFAOYSA-N 272.377 3.013 0 50 CGAA O=C(O)Cc1ccc(NC(=S)Nc2ccccc2)cc1 4101050 UPZBSJPNHJGYLK-UHFFFAOYSA-N 286.356 3.123 0 50 CGAA CSc1ccccc1CN(C)C1CCOCC1 215825379 ZJANQWTVAPTVGN-UHFFFAOYSA-N 251.395 3.019 0 50 CGAA CC(=O)c1cnc(N[C@H](C)Cc2ccsc2)nc1C 1704325001 GHTCZIGKINEQOG-SECBINFHSA-N 275.377 3.092 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(Cl)cn1 16603626 HGWWTLRHBAKQDI-LLVKDONJSA-N 290.750 3.449 0 50 CGAA Cc1csc2nc3sc4c(c3c(=O)n12)CCCC4 3299452 OUAUNLSAUJTFGB-UHFFFAOYSA-N 276.386 3.158 0 50 CGAA Cc1ccc(/C=C/c2nc3ccccc3[nH]c2=O)cc1 4170469 HMEJTEUFNZZRKF-ZHACJKMWSA-N 262.312 3.402 0 50 CGAA CCSc1ccccc1C(=O)n1nnc2ccccc21 2858701 PAADVYQHTJOJPN-UHFFFAOYSA-N 283.356 3.232 0 50 CGAA Cc1ccc(OC[C@H](O)CN(C)C2CCCCC2)cc1C 4834244 ZMSSXDRNWULHRN-QGZVFWFLSA-N 291.435 3.308 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1nccs1 4943286 UKSWOWNSPHHHGG-QMMMGPOBSA-N 282.752 3.203 0 50 CGAA CCN(CC)c1ccc(-c2n[nH]c(=S)n2CC)cc1 3346447 BBTVQOOSFNMLMU-UHFFFAOYSA-N 276.409 3.474 0 50 CGAA in-vitro CC(C)c1nccn1CC(=O)Nc1cc(Cl)ccc1F 123683275 RJCSUBGARUEJQY-UHFFFAOYSA-N 295.745 3.438 0 50 CGAA CCOc1ccc(NC2CCN(CC)CC2)cc1F 135806118 CWWTZFJZNDVXKT-UHFFFAOYSA-N 266.360 3.121 0 50 CGAA CC(C)(C)c1nccn1C[C@@H]1COc2ccccc2O1 71738739 AWIGFQGDGNNTPL-GFCCVEGCSA-N 272.348 3.021 0 50 CGAA Cc1sccc1CNCc1nnc(C2CC2)s1 414553749 JWBOACBAVVTQFL-UHFFFAOYSA-N 265.407 3.075 0 50 CGAA Clc1ccccc1-c1cc(CNC2CCOCC2)on1 534579714 ZZXVKNLZXUZIHZ-UHFFFAOYSA-N 292.766 3.264 0 50 CGAA NCCc1ccc(-c2ccc3c(O)nccc3c2)cc1 2100537315 MQWSLVPFSWTHDQ-UHFFFAOYSA-N 264.328 3.109 0 50 CGAA COc1ccccc1NC(=O)Cc1ccc(F)cc1 35930 FNGLWMJALXLGOH-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA biogenic O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1 129988 IERLLARUWYGJQJ-UHFFFAOYSA-N 287.812 3.046 0 50 CGAA O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2 373806 RIPQLJCXJLMHRY-UHFFFAOYSA-N 275.348 3.258 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C)s2)cc1 617560 WJENUWIPEIEBIL-SECBINFHSA-N 293.417 3.274 0 50 CGAA CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 2119219 LDSHEZCKEYDRSZ-UHFFFAOYSA-N 256.349 3.275 0 50 CGAA aggregator,biogenic CC(C)(C)CN[C@H](CO)C12CC3CC(CC(C3)C1)C2 4645133 ZKSWSDRTIKENEQ-UZZMVUAXSA-N 265.441 3.199 0 50 CGAA CCCCn1c2ccc(C)cc2c2nnc(S)nc21 6351909 DTXIOWYWHZFZJA-UHFFFAOYSA-N 272.377 3.377 0 50 CGAA COc1ccc(F)cc1[C@H](C(=O)O)N1CCCCCCC1 55308662 LJEVHJYLGSUQQV-OAHLLOKOSA-N 295.354 3.226 0 50 CGAA CC[C@H](c1cccs1)N1Cc2ncccc2C1=O 65457898 BBEHLJZYLVUXQI-GFCCVEGCSA-N 258.346 3.250 0 50 CGAA COc1cccc(NC(=O)COc2cccc(C)c2C)c1 122196 UDEQMCJETNTPNJ-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA Clc1ccc(-c2noc([C@H]3CCCO3)n2)cc1 376889 FXLXTCDBYDBSMB-SNVBAGLBSA-N 250.685 3.242 0 50 CGAA O=P(O)(Oc1ccccc1)Oc1ccccc1 1693573 ASMQGLCHMVWBQR-UHFFFAOYSA-N 250.190 3.245 0 50 CGAA biogenic CN(Cc1cnn(-c2ccccc2)c1)c1ccc(F)cn1 253415237 LTFQMHZMHSEBPP-UHFFFAOYSA-N 282.322 3.043 0 50 CGAA COCCOC(=O)N1CCCC[C@H]1c1cccc(F)c1 72418056 RQYTXOUCIBHUOI-AWEZNQCLSA-N 281.327 3.136 0 50 CGAA N[C@@H]1CC[C@@H](NC(=O)c2cccc(-c3cccc(F)c3)c2)C1 215310051 YKZMQCUAGJAVMZ-IAGOWNOFSA-N 298.361 3.102 0 50 CGAA COCc1cccc(CNC(=O)c2occc2C(C)C)c1 283949305 KHZBFLDTHIIZPD-UHFFFAOYSA-N 287.359 3.479 0 50 CGAA Cc1nn(C)cc1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1C 336454835 PJXPNANVHQFBJJ-BBRMVZONSA-N 297.402 3.137 0 50 CGAA Cc1ccc(C(N)=O)c(-c2ccc(C)c3ncccc23)n1 426412351 HEDYGZGQGPVCDV-UHFFFAOYSA-N 277.327 3.013 0 50 CGAA CCc1ccccc1-c1ccc(CN2CCN(C)CC2)cn1 97758075 UVBSMBCLUMYEBF-UHFFFAOYSA-N 295.430 3.058 0 50 CGAA CCn1nc(Cc2cccc(Cl)c2)nc1CSC 95507971 MTVVALKXNCYYQR-UHFFFAOYSA-N 281.812 3.405 0 50 CGAA Cc1ccc2[nH]cc(-c3ncccc3C(=O)O)c2c1 534588398 MNIYYDXVQNUMHQ-UHFFFAOYSA-N 252.273 3.237 0 50 CGAA Cc1ccnc([C@H](NC(=O)c2cccn2C2CC2)C2CC2)c1 534590109 WBTTYAPAVQYUFR-QGZVFWFLSA-N 295.386 3.408 0 50 CGAA CC(C)C(=O)[C@H]1[C@H](C(C)C)CCN1C(=O)OC(C)(C)C 261361162 VEFRSVPBQSYPFT-QWHCGFSZSA-N 283.412 3.493 0 50 CGAA COc1ccc(C[C@H](CN(C)C)C(=O)c2ccccc2)cc1 96027123 AQJULULEOVEGFR-QGZVFWFLSA-N 297.398 3.298 0 50 CGAA CCc1nn(C)c(NC(=O)N2CCCCCCC2)c1C 299780658 UICUIEQMAOFDGR-UHFFFAOYSA-N 278.400 3.089 0 50 CGAA CC(C)(C)c1ccc(-c2ccc(N)nc2C(=O)O)cc1 65355898 IZXQXFLABGLKCR-UHFFFAOYSA-N 270.332 3.327 0 50 CGAA in-vitro COc1ccc(NC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c(F)c1 1565515899 NDOFPCGHRWPVKT-RBZYPMLTSA-N 278.327 3.144 0 50 CGAA CCC[C@]1(COC)CCCN1C(=O)c1cccc(F)c1F 170615513 VJDBNYQNDPGDDP-MRXNPFEDSA-N 297.345 3.386 0 50 CGAA C[C@H]1CN(C(=O)c2ccc(Oc3ccccc3)o2)CCC1=O 170601714 WXRDXENJWYWTPN-LBPRGKRZSA-N 299.326 3.123 0 50 CGAA CCc1ccc(OCC(=O)NC2CCCCC2)cc1 580710 TWCILQGBOIRWBE-UHFFFAOYSA-N 261.365 3.077 0 50 CGAA COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1 202329077 QKGGOULHLAXMCL-UHFFFAOYSA-N 299.305 3.243 0 50 CGAA in-vitro COc1ccc(CN2CCC[C@@H](CO)C2)c2ccccc12 5526799 KQFNLCMGBYCEDA-CQSZACIVSA-N 285.387 3.053 0 50 CGAA COc1ccc(CNC(=O)c2csc(C)c2)cc1OC 13744386 RRFLYZVNSBFOQG-UHFFFAOYSA-N 291.372 3.004 0 50 CGAA COc1cccc(C(F)(F)F)c1Br 16158916 PGUOFURUIKCHKC-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA O=C(CCc1ccccc1)Nc1nnc(-c2ccco2)s1 17207450 MRMCZZNWFFJEJA-UHFFFAOYSA-N 299.355 3.369 0 50 CGAA CC1(C)C[N@]2C(c3ccc(Br)cc3)[N@@]2C1 1857666938 CPYXGOFANCHCCU-HUUCEWRRSA-N 267.170 3.020 0 50 CGAA CCCN1CCC[C@@H](n2ccnc2-c2cccc(C)n2)C1 1857694300 JYEYRTIYVFCRBD-OAHLLOKOSA-N 284.407 3.300 0 50 CGAA COc1ccc([C@H](CC(=O)O)c2ccccc2)cc1 4029882 QNXXQSFDCHDCES-OAHLLOKOSA-N 256.301 3.302 0 50 CGAA biogenic,in-vitro CCC[C@H](NCc1cc(C)nc(N(C)C)n1)c1ccccc1 252481849 CTWCNSGZSLXMFS-KRWDZBQOSA-N 298.434 3.482 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)NC(C)(C)C 9255560 JNVGVSHBWUHGAO-VIFPVBQESA-N 255.745 3.022 0 50 CGAA CCn1cc([C@@H](C)NC(=O)c2cc3c(C)cccc3o2)cn1 821885069 FVUOENWVOLBTNN-GFCCVEGCSA-N 297.358 3.449 0 50 CGAA Cc1ccccc1NC(=O)N1[C@H]2CC[C@H]1c1cncnc1C2 952881644 BRJVGMLQVUURTN-LRDDRELGSA-N 294.358 3.079 0 50 CGAA Cc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)nc1F 1875367484 HBJMCQDSDVYCED-CQSZACIVSA-N 284.334 3.159 0 50 CGAA Cc1cc(Cl)cc(CN2CCCC[C@H]2C(=O)O)c1 263370338 XVXKCYCBUILGIN-ZDUSSCGKSA-N 267.756 3.088 0 50 CGAA CN(Cc1cc2ccccc2s1)Cc1ccnn1C 348367604 SBNYOQFNTQKCCQ-UHFFFAOYSA-N 271.389 3.267 0 50 CGAA CCn1c([C@@H](O)c2ccccc2OC)nc2ccccc21 79114 FJWZIUOFMBGGPP-INIZCTEOSA-N 282.343 3.147 0 50 CGAA C[C@@]1(CCN2CCCCC2)C(=O)CCc2ccccc21 3775017 RVXGRCNWGOHSDE-SFHVURJKSA-N 271.404 3.336 0 50 CGAA in-man c1cc(CNCc2cn[nH]c2)cc(OC2CCCC2)c1 2325721454 ZBYXOYQYCHRORQ-UHFFFAOYSA-N 271.364 3.021 0 50 CGAA Cn1c(=O)n(C[C@H]2CC[C@]3(C2)CC3(F)F)c2ccccc21 2325777288 SOXNRHNCJCGWHI-NHYWBVRUSA-N 292.329 3.166 0 50 CGAA CCc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)cc1 2325864372 NEWGJOYDZUPDQU-KEYYUXOJSA-N 285.435 3.370 0 50 CGAA CCN(Cc1cc(C(=O)O)c(C)o1)c1cccc(O)c1 233485795 NUTRLCXBKGGADL-UHFFFAOYSA-N 275.304 3.018 0 50 CGAA Cc1cn(C(=O)c2ccc(Cl)cc2Cl)c(C)n1 53002 AIOHZBOPBSOULN-UHFFFAOYSA-N 269.131 3.495 0 50 CGAA COc1ccc(C(=O)CSc2ccccn2)cc1OC 107112 RMRMQJINDHWWLT-UHFFFAOYSA-N 289.356 3.074 0 50 CGAA CC(=O)c1c(NC(=O)C(C)C)nc(C)nc1-c1ccccc1 135607 VRJKTQQAMTXYSK-UHFFFAOYSA-N 297.358 3.249 0 50 CGAA CCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 238242 JPUGAFORBBBDFZ-UHFFFAOYSA-N 282.554 3.394 0 50 CGAA FC(F)(F)c1cc(-c2cccs2)nc(-n2ccnc2)n1 426667 YHQMSBOMJMASGI-UHFFFAOYSA-N 296.277 3.410 0 50 CGAA COc1ccc(CCC(=O)NCc2ccc(F)cc2)cc1 476417 LAYBMKLUFAYJTN-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA Cc1ccc(C(=O)NC(=S)NCc2ccccc2)c(C)c1 572016 CPDYHJJYMYJERW-UHFFFAOYSA-N 298.411 3.108 0 50 CGAA CCCCCc1nnc(NC(=O)CCCC)s1 2842598 RJVZKDLYMQVPIA-UHFFFAOYSA-N 255.387 3.400 0 50 CGAA CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1 2746669 KXUCLYHTALQXGI-UHFFFAOYSA-N 287.315 3.407 0 50 CGAA O=[S@](N1CCCCC1)C12CC3CC(CC(C3)C1)C2 4321486 PXVZDMAUQTYOJH-WDYJPUERSA-N 267.438 3.105 0 50 CGAA Cc1ccc(C)n1NC(=O)c1cccc(Br)c1 4867798 BDADJJSIAMJTIO-UHFFFAOYSA-N 293.164 3.251 0 50 CGAA N=c1sccn1Cc1ccc(Cl)c(Cl)c1 102195631 RXRDGZLYJCVBQI-UHFFFAOYSA-N 259.161 3.384 0 50 CGAA Cc1ccc(NC(=O)CCn2nc(C)c(C)c2C)c(C)c1 8714421 MTCBISBYEZPEKV-UHFFFAOYSA-N 285.391 3.454 0 50 CGAA Cc1ccccc1N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O 100590763 LXRKHSCGMSSWTL-NEPJUHHUSA-N 275.735 3.017 0 50 CGAA CN1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 20390161 QVDSOGCQKCOFOW-OAHLLOKOSA-N 279.383 3.463 0 50 CGAA O[C@H](CNc1ccccc1)Cn1ccc2ccccc21 1062025 CDLUOICURMZMFL-MRXNPFEDSA-N 266.344 3.114 0 50 CGAA O=C(O)C[C@H]1CCCN(c2nc3ccc(Cl)cc3o2)C1 34924868 UFYMPRPQTRWLAW-SECBINFHSA-N 294.738 3.172 0 50 CGAA CCCC1(NC(=O)c2cccc(CCC(C)(C)O)c2)CC1 72434848 GFRBLUNNRQNJNM-UHFFFAOYSA-N 289.419 3.453 0 50 CGAA CC(C)(C)c1cc(Cl)ccc1OCCCCNCCN 39960849 PDKKPWGNWYAFQV-UHFFFAOYSA-N 298.858 3.345 0 50 CGAA CCCCCOCC(=O)Nc1ccc(C(C)=O)cc1 120514087 WTLHCKIQVVHGRC-UHFFFAOYSA-N 263.337 3.035 0 50 CGAA COc1ccc(NC(=S)N2CCc3ccccc32)cc1 6897126 WIVKNIUWWPHBPM-UHFFFAOYSA-N 284.384 3.455 0 50 CGAA Cc1ocnc1C(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2)C1 279825493 AKGKRIOCWJJDNP-TZMCWYRMSA-N 288.322 3.188 0 50 CGAA CSCCCNC(=O)c1ccc2oc(C)cc2c1 215506251 LLTPKNLFUWAREQ-UHFFFAOYSA-N 263.362 3.224 0 50 CGAA CC(C)c1nnc(N2CCC[C@@H]2c2cccnc2)s1 370748975 IMVXCSSWUAHYRT-GFCCVEGCSA-N 274.393 3.398 0 50 CGAA CCOC1CC2(CCN(Cc3cccc(COC)c3)C2)C1 285400981 DZFFNACNNCHXEQ-UHFFFAOYSA-N 289.419 3.224 0 50 CGAA Cc1nccc(=N[C@H](C)c2nc(C(C)(C)C)cs2)[nH]1 608085270 GNWBRSDTBLENNX-SECBINFHSA-N 276.409 3.134 0 50 CGAA CC(C)(C)OC(=O)Nc1cnccc1Br 44136956 ZYPYNFATVZIZSX-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA O=C(Cc1ccc(F)c(F)c1)N1CCc2ccc(F)cc21 176106274 MFFUOGMXDDROGA-UHFFFAOYSA-N 291.272 3.236 0 50 CGAA Cn1cc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)cn1 89993876 FSGQGWBUPIUCTA-QGZVFWFLSA-N 297.402 3.048 0 50 CGAA CC(C)Oc1ccc(C[C@@H]2COc3ccccc3C2)nn1 91781762 WIOJYFRZUFDZAB-CYBMUJFWSA-N 284.359 3.058 0 50 CGAA CC1(C)C[C@H](O)CCN(C(=O)c2ccc(F)c(Cl)c2)C1 297063272 UXCRRURFGVZGOE-LLVKDONJSA-N 299.773 3.102 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)Cc2ncc(C)c(O)c2C)c1 253537098 XMZFWSOZERFXKY-AWEZNQCLSA-N 299.418 3.170 0 50 CGAA CC(C)(C)OC(=O)NCc1cccc(Br)c1 61997417 BSEVOUCZQOLENZ-UHFFFAOYSA-N 286.169 3.474 0 50 CGAA in-vitro COc1ccnc(-c2cc(F)cc3cccnc23)c1 534575214 IGECUYSGERAADK-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA COc1cccc(NC(=O)C(F)(F)[Si](C)(C)C)c1 643919620 NKJQBIZLAKAOJU-UHFFFAOYSA-N 273.355 3.146 0 50 CGAA Cc1onc(-c2sc(Cl)nc2Cl)c1C(=O)O 675057733 MKABZEQKDYWBLK-UHFFFAOYSA-N 279.104 3.112 0 50 CGAA O=C(O)c1cccc(-c2cc(F)cc(Cl)c2)n1 65348155 ZGEQMAXVULGCLI-UHFFFAOYSA-N 251.644 3.239 0 50 CGAA in-vitro CC1=CC[C@H]2CN(C(=O)NCc3ccsc3)C[C@H]2C1 1565526028 YXIJQDWWWWDHBI-UONOGXRCSA-N 276.405 3.246 0 50 CGAA CN(c1ncnc2c1ncn2C)[C@@H]1CCC[C@H]1C(C)(C)C 642300769 NYYXPSYNCYQSLN-VXGBXAGGSA-N 287.411 3.014 0 50 CGAA Oc1cccc2c1CCC[C@@H]2NCc1ccc2cn[nH]c2c1 191665877 ZOGMNDZYGIVBOC-INIZCTEOSA-N 293.370 3.436 0 50 CGAA CC(C)[C@@H](C(=O)N1CC2(CCOCC2)C1)c1ccccc1 646009775 QREVDKJFXQPGEA-MRXNPFEDSA-N 287.403 3.065 0 50 CGAA O=C(C[C@H]1CCCOC1)N1CC=C(c2cccs2)CC1 193296189 UDKQSTNCNREGDF-CYBMUJFWSA-N 291.416 3.181 0 50 CGAA COC(=O)c1ccc(COc2cc(C)cc(C)c2)o1 466063 GADCDXNDOZCRHK-UHFFFAOYSA-N 260.289 3.262 0 50 CGAA CCOC(=O)[C@H](C)c1cccc(Br)c1 34104046 BUNIVTOYIVFKSP-MRVPVSSYSA-N 257.127 3.116 0 50 CGAA in-vitro C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(Br)o1 438545 LWPLUBQGOTZZFI-RKDXNWHRSA-N 286.169 3.445 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)NC1CCCCC1 5942343 BZSIUMLEFGANJH-UHFFFAOYSA-N 258.325 3.017 0 50 CGAA COc1ccc(C(=O)O)cc1OCCCc1ccccc1 11952752 AQEFOMUPKCFLDY-UHFFFAOYSA-N 286.327 3.405 0 50 CGAA Cc1ccc(Cl)c(OCC(=O)Nc2cccc(C)n2)c1 16604316 ABTCAZKANOWFNJ-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA CC1(C)CCN2CCC(C)(C)c3c(O)c(C=O)cc1c32 163948 ZBVWJSQPIHQKQJ-UHFFFAOYSA-N 273.376 3.374 0 50 CGAA in-vitro Cc1ccccc1NC(=O)CC(=O)Nc1ccccc1C 406028 GSHUBUJGAXACFN-UHFFFAOYSA-N 282.343 3.271 0 50 CGAA in-vitro Cc1cc(=NC(=O)N2CC[C@@H](c3ccccc3)C2(C)C)[nH]o1 332218811 XPIJMMHOUSBFGS-AWEZNQCLSA-N 299.374 3.205 0 50 CGAA C[C@H]1OCC[C@]1(C)NC(=O)Nc1ccc(C2CCC2)cn1 333606165 DLEYWNCYLQQFKB-BZNIZROVSA-N 289.379 3.038 0 50 CGAA CC[C@H]1c2ccccc2CCN1C(=O)c1c(C)nn(C)c1C 585080144 CCZQSKBBJFMLAP-INIZCTEOSA-N 297.402 3.187 0 50 CGAA CN1Cc2cc(-c3ccc4ccnc(O)c4c3)ccc2C1=O 1244313684 VBLWSQSTRAOEMU-UHFFFAOYSA-N 290.322 3.193 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCCC2)C[C@@H]1C(=O)O 1857783532 WTHQARQLQZCTSD-LLVKDONJSA-N 283.368 3.031 0 50 CGAA CC(C)n1nccc1CNc1ccc(-c2cn[nH]c2)cc1 1875284345 WDKAYUYOGKOYEJ-UHFFFAOYSA-N 281.363 3.466 0 50 CGAA CC(C)Cc1ccc(CNc2cccc3c2CNC3=O)cn1 894444102 VCSWKSLCUDIZFC-UHFFFAOYSA-N 295.386 3.136 0 50 CGAA CC(C)COc1cc(Br)ccc1C(=O)O 37475163 LTNKWDTWXPWBNJ-UHFFFAOYSA-N 273.126 3.182 0 50 CGAA in-vitro Cc1nc(CN(C)Cc2csc(C(C)C)n2)co1 77503881 PIQKYDBISZUKDO-UHFFFAOYSA-N 265.382 3.195 0 50 CGAA Fc1ccc(CN2CC(N3CCCCC3)C2)cc1Cl 97642429 UCZCMIXSIPFOQO-UHFFFAOYSA-N 282.790 3.149 0 50 CGAA CSc1cccc(CN(CCCC(=O)O)C(C)C)c1 686953580 NGDYECDXZRZXLY-UHFFFAOYSA-N 281.421 3.484 0 50 CGAA O=C1C[C@@H](c2ccc(-c3cccc(O)c3Cl)s2)CN1 2325866024 YICCZIVPGAPYMU-MRVPVSSYSA-N 293.775 3.378 0 50 CGAA Cc1nc(C)c(NC(=O)c2n[nH]c3ccc(F)cc23)s1 2325869033 WNWSRHXGZJXDPV-UHFFFAOYSA-N 290.323 3.028 0 50 CGAA CCOc1ccccc1NS(=O)(=O)c1ccc(F)cc1 246489 XTLKSDFNGGBLGS-UHFFFAOYSA-N 295.335 3.025 0 50 CGAA CCN(CC)Cc1c(C(C)(C)C)oc(C)c1C(=O)O 298886 OSWQMXVRKAMZBC-UHFFFAOYSA-N 267.369 3.426 0 50 CGAA CC[C@H](C)NC(=O)c1cc(-c2ccc(F)cc2)on1 423584 GDAWSHNUZDEILH-VIFPVBQESA-N 262.284 3.009 0 50 CGAA IC12CC3CC(CC(C3)C1)C2 1678366 PXVOATXCSSPUEM-UHFFFAOYSA-N 262.134 3.390 0 50 CGAA Cc1ccccc1NC(=O)C(Cl)(Cl)Cl 2143222 BZXIBNBKWPPYDN-UHFFFAOYSA-N 252.528 3.304 0 50 CGAA CC(=O)N(CCCN(C)C)Cc1ccc(C(C)C)cc1 2347770 HHQTVSLJLOSCMA-UHFFFAOYSA-N 276.424 3.110 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C)c1 2754829 TUVXBGLHYWSPRR-KGLIPLIRSA-N 287.359 3.217 0 50 CGAA COc1cccc(OCCOc2ccc(C)cc2C=O)c1 2879216 PNFGAHYKUVOKFO-UHFFFAOYSA-N 286.327 3.274 0 50 CGAA O=C(Nc1ccc(F)cc1)c1ccc2nccnc2c1 2911402 BKQFLLNLCCOYJH-UHFFFAOYSA-N 267.263 3.021 0 50 CGAA CCOc1ccccc1OCCCNC(C)(C)C 2933129 OFZUWRAZMMWFTH-UHFFFAOYSA-N 251.370 3.242 0 50 CGAA COc1cccc(NC(=O)Nc2ccccc2F)c1 4539244 JITXNIPXJXBOMD-UHFFFAOYSA-N 260.268 3.478 0 50 CGAA O=C(Nc1ccccc1Cl)c1ccc(-n2cnnc2)cc1 6703747 RPLWYPWMFQSJTA-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2cc(C)on2)c1 6844629 ANVXVZJUGDQERX-SNVBAGLBSA-N 294.738 3.351 0 50 CGAA c1ccc(-c2ccc(CNCC3CCNCC3)o2)cc1 10434735 SWZBGLPNJVKLSU-UHFFFAOYSA-N 270.376 3.036 0 50 CGAA Cc1csc2ncnc(N3C[C@H](C)O[C@@H](C4CC4)C3)c12 413265754 LEZIMZYMZYHEHS-CMPLNLGQSA-N 289.404 3.003 0 50 CGAA CC[C@@H](C)N(Cc1cccnc1)Cc1nccs1 55060925 JOFVCMUILWYWDD-GFCCVEGCSA-N 261.394 3.339 0 50 CGAA CC1CCN(C[C@@H](C)n2cnc3ccccc32)CC1 20859610 LMRYRLMJHIGNLR-CQSZACIVSA-N 257.381 3.329 0 50 CGAA CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1C 66054536 OPKGCYUXZNHKCJ-UHFFFAOYSA-N 298.264 3.283 0 50 CGAA CNCc1cc(-c2ccc(-c3ccn[nH]3)cc2)ccc1OC 67770414 DVNTYUZNCQAILY-UHFFFAOYSA-N 293.370 3.472 0 50 CGAA CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCCC1 450936 JETWUXIPMDOAEK-UHFFFAOYSA-N 254.333 3.485 0 50 CGAA CSCCCN1CCC[C@H]1c1nc2c(n1C)CCCC2 328656871 ZSOGQSSINUZOIH-HNNXBMFYSA-N 293.480 3.189 0 50 CGAA CCc1nc2c(C)cc(Br)cn2c1NC 217916921 UJVUQAQBHSQIIB-UHFFFAOYSA-N 268.158 3.009 0 50 CGAA c1cnn(-c2ccc(CN3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)cc2)c1 71764082 NWTGFAWYKOTVDC-AMBYYYRHSA-N 293.414 3.350 0 50 CGAA C[C@@H]1CCCCN1C1CN(Cc2ccc(Cl)s2)C1 72172439 YNRNJZKWALAKCL-LLVKDONJSA-N 284.856 3.460 0 50 CGAA Cc1cc(CN2CCC3(CCc4ccccc43)CC2)on1 216529794 WXVCCCDHUYLVHA-UHFFFAOYSA-N 282.387 3.463 0 50 CGAA c1cc(-c2ccc(N3CCCCCC3)nn2)c2cc[nH]c2n1 72120893 WHDLDUKTJWNETP-UHFFFAOYSA-N 293.374 3.400 0 50 CGAA O=C([C@H]1CCOC1)N1CCC[C@@H]1CCCc1ccccc1 156476080 NAQYOZQAIADWPP-IRXDYDNUSA-N 287.403 3.037 0 50 CGAA O=C(CCSC1CCOCC1)Nc1ccc(F)cc1 130869779 UXKMOQIOZDOMAO-UHFFFAOYSA-N 283.368 3.067 0 50 CGAA CC[C@H](C)CC(=O)Oc1ccc2ccnc(O)c2c1 242048091 VSRMSBPTXHPCRW-JTQLQIEISA-N 259.305 3.282 0 50 CGAA CC(C)CNc1nc(C(=O)Nc2ccccc2O)cs1 40288334 QVUVJXFLVVTONB-UHFFFAOYSA-N 291.376 3.169 0 50 CGAA Fc1cccc(CNC2(c3ccncc3)CCC2)c1 606444745 DAZNRIAXRJGKGL-UHFFFAOYSA-N 256.324 3.390 0 50 CGAA CCOC(=O)C(C)(C)CCCOc1ccccc1 44124930 OAYFUVRTEVNSKD-UHFFFAOYSA-N 250.338 3.435 0 50 CGAA Cc1cc(-c2cccc([C@@H](C)N(C)C)c2)c(=O)[nH]c1C 96149130 GMOPQJBXOMJHDE-CYBMUJFWSA-N 270.376 3.281 0 50 CGAA CCN(CC)C(=O)N1CCC[C@@H](c2nccn2C(C)C)C1 95352401 FEPYBTIDIGKGGC-CQSZACIVSA-N 292.427 3.105 0 50 CGAA Cc1nc2ccccc2nc1CS[C@H]1CCO[C@H]1C 178839401 MOPRUHFGHHGRHC-NHYWBVRUSA-N 274.389 3.349 0 50 CGAA Cc1noc(C)c1NC(=O)N[C@@H](C)C1=CCCCC1 96133252 DBKFKXGRLUNUNV-VIFPVBQESA-N 263.341 3.302 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCC2CCOCC2)cc1 346791941 FGVFYXGXYJFJOT-ZDUSSCGKSA-N 293.432 3.018 0 50 CGAA c1coc(-c2n[nH]c([C@H]3CCOc4ccccc4C3)n2)c1 820430508 XJEIILJNTOZKSF-LBPRGKRZSA-N 281.315 3.174 0 50 CGAA CC(C)[C@H]1CCCN(C(=O)c2nnc(-c3ccccc3)o2)C1 631399771 LGOWAFFACRKPLW-AWEZNQCLSA-N 299.374 3.245 0 50 CGAA CC(C)=CCC[C@H](C)N[C@H]1CCO[C@H](c2cncn2C)C1 275574710 OPUWFYDCGGSISK-ZOBUZTSGSA-N 291.439 3.365 0 50 CGAA CC(C)Oc1ccc(NC(=O)[C@@H]2CCCO2)c(Cl)c1 188306890 DNXVCFSBXMTWEY-ZDUSSCGKSA-N 283.755 3.245 0 50 CGAA C[C@H](c1cccc(O)c1)N(C)C(=O)c1cnc(C2CC2)o1 639910395 RKLHPVKPXORNJE-SNVBAGLBSA-N 286.331 3.091 0 50 CGAA CN(c1ncnc2c1ncn2C)[C@@H]1CCC[C@@H]1C(C)(C)C 642300767 NYYXPSYNCYQSLN-NWDGAFQWSA-N 287.411 3.014 0 50 CGAA O=C(c1cc(Cl)nc(Cl)c1)N1CCC[C@@H](CF)C1 711498014 NREPZQWNAHGIFW-QMMMGPOBSA-N 291.153 3.210 0 50 CGAA CC[C@@H](C)CN(CC)C(=O)c1ccc(C(=O)O)cc1F 668301034 BJKDGPCHLSSOTI-SNVBAGLBSA-N 281.327 3.032 0 50 CGAA Cc1noc(C)c1-c1csc(COC(C)C)n1 656476060 CCCCWTCMKGELQK-UHFFFAOYSA-N 252.339 3.340 0 50 CGAA C[C@H](c1nccs1)S(=O)(=O)C[C@@H]1CC[C@H]2C[C@H]2C1 1615550618 LGRDYYKFIVHZLM-WISYIIOYSA-N 285.434 3.055 0 50 CGAA Cc1ccc2c(C)cc(N[C@@H]3CCN(C)C3)nc2c1C 1506429713 WCVJWVDTTWORFA-CQSZACIVSA-N 269.392 3.276 0 50 CGAA O=C(/C=C/c1ccc(Cl)cc1)Nc1cccnc1 447716 UZUXLFXRFWVBKY-VMPITWQZSA-N 258.708 3.387 0 50 CGAA Clc1ccc(OCCCNCc2ccco2)cc1 3003745 NNEHZJMZULADIZ-UHFFFAOYSA-N 265.740 3.492 0 50 CGAA COc1ccccc1Cc1noc2cc(OC(C)=O)ccc12 11854096 FSOHWZZYWNRGBK-UHFFFAOYSA-N 297.310 3.353 0 50 CGAA COc1ccc(CC[C@@H]2CCCN(c3cnccn3)C2)cc1 12716990 VDMRVLFQOQZEDC-INIZCTEOSA-N 297.402 3.334 0 50 CGAA O=C(O)c1ccc(-c2cccc(Br)n2)cc1 16696612 LJVFAKRRQNUNES-UHFFFAOYSA-N 278.105 3.209 0 50 CGAA O=C(NCCc1ccccc1)c1ccccc1-c1ncc[nH]1 19229544 AVORRSXRYAOOHR-UHFFFAOYSA-N 291.354 3.049 0 50 CGAA COc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1 19688764 LACQLKYZMSEMTM-KRWDZBQOSA-N 278.355 3.412 0 50 CGAA biogenic Cc1ccc2ncnc(NC3C[C@@H](C)O[C@H](C)C3)c2c1 301953624 JXWYUALUYCWHPI-VXGBXAGGSA-N 271.364 3.306 0 50 CGAA OCc1cc2ccc(Br)cc2nc1Cl 11727621 OEPCFZZHNNREOQ-UHFFFAOYSA-N 272.529 3.143 0 50 CGAA in-vitro C[C@@H](NCc1cc(C(=O)O)cs1)C1CCC(F)CC1 902479512 OYKHTWLPFSANEJ-GRZMOONWSA-N 285.384 3.453 0 50 CGAA c1ccc2ncc(CNC3CSCCSC3)cc2c1 584885703 ZYKSFGYHAAZEPE-UHFFFAOYSA-N 290.457 3.173 0 50 CGAA CC[C@@H](NCc1noc2c1COCC2)C1CCCCC1 930236657 OANQSPIKJGSHOP-CQSZACIVSA-N 278.396 3.196 0 50 CGAA Cc1cccc([C@H](N[C@@H]2CC3CCC2CC3)C(=O)O)c1 2325803548 NEFMPHFPBHJBRQ-GMEATFMZSA-N 273.376 3.289 0 50 CGAA O=C(NCc1cccc2[nH]ccc12)N1CCC=C(Cl)C1 896272138 YKPVZUZSPDAXFM-UHFFFAOYSA-N 289.766 3.206 0 50 CGAA COc1ccc2c(C)cc(N3C[C@H](C)O[C@@H](C)C3)nc2c1 87263 BECUVSDKKNPBGP-STQMWFEESA-N 286.375 3.165 0 50 CGAA Cc1ccnc(NC(=O)COc2ccc(Cl)c(C)c2)c1 447416 PBJKVEPAFLHTFO-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA CO[C@H](C)c1nnc(Nc2ccc(N(C)C)cc2)s1 2356153399 FAUUPSLPWAPVHX-SECBINFHSA-N 278.381 3.055 0 50 CGAA COc1ccc(OCCCCCN2CCCC2)cc1 2885619 YKRXFKFSDWGILY-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA CCCCOCCCNC(=O)c1ccc(OCC)cc1 2988931 LSVVKTPJBWYQAI-UHFFFAOYSA-N 279.380 3.022 0 50 CGAA Cc1cccc(NC(=O)c2ccc(N3CCOCC3)cc2)c1 7504602 VWZIDBLUEOHRDC-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1CC=C[C@@H]12 100693674 KCVRRFCCDDUVRB-ZNEFMWPQSA-N 283.969 3.419 0 50 CGAA Cc1ccc(F)cc1NC(=O)NN1[C@@H](C)CCC[C@@H]1C 225505288 XLJBZTHHQMDMGU-RYUDHWBXSA-N 279.359 3.434 0 50 CGAA COC(=O)CSc1cc(Cl)ccc1Cl 20297405 FXXZQUQWSSEKRI-UHFFFAOYSA-N 251.134 3.259 0 50 CGAA CCCn1cc(C(=O)N(C)Cc2sccc2C)c(C)n1 67934795 LLQJDKBPSUUFFQ-UHFFFAOYSA-N 291.420 3.244 0 50 CGAA Cc1ccc(N[C@H](c2ccccc2)c2nc[nH]n2)c(F)c1 343691117 CJEYBECMQNHGKM-OAHLLOKOSA-N 282.322 3.454 0 50 CGAA COc1ccc(C2(NC(=O)[C@@H]3Cc4ccccc43)CC2)cc1 358481855 SFUHDXBOFVLCBO-QGZVFWFLSA-N 293.366 3.140 0 50 CGAA Cc1ccc(C)c2c(C)c(C(=O)N(C)Cc3cc[nH]n3)[nH]c12 72407169 AZQRHNJAWTTXIR-UHFFFAOYSA-N 296.374 3.088 0 50 CGAA O=C(O)c1csc2nc(-c3ccc(Cl)cc3)cn12 32919491 SIZNLUSBLMONHI-UHFFFAOYSA-N 278.720 3.414 0 50 CGAA CNc1nc(CN(C)[C@@H](C)c2nc(C)sc2C)cs1 77286275 XASIYQKQJPKCPM-QMMMGPOBSA-N 296.465 3.451 0 50 CGAA Cc1ccc(F)cc1CN1CC[C@]2(CCCO2)CCC1=O 72127205 QLACLGUHHZKRBK-KRWDZBQOSA-N 291.366 3.196 0 50 CGAA Cc1ccnc(NC[C@@H]2CCN(Cc3cccnc3C)C2)c1 378349616 KSQLFFMYBWDQAG-INIZCTEOSA-N 296.418 3.027 0 50 CGAA Cc1oc2ccccc2c1CN[C@@H]1CCC(=O)NC12CCC2 283097372 SPQMALLONRLGRD-MRXNPFEDSA-N 298.386 3.032 0 50 CGAA OCc1ccc(NCc2ccccc2OC(F)(F)F)nc1 241439992 NOCSCNRHPCGMSG-UHFFFAOYSA-N 298.264 3.085 0 50 CGAA C[C@H](O)c1cnc(CN(C)C2CCC(F)(F)CC2)s1 606443464 KURAELZVNUDPHJ-VIFPVBQESA-N 290.379 3.206 0 50 CGAA Fc1cc(F)c(CN2CC[C@H]3OCCC[C@H]3C2)cc1F 242191371 XEZSXGNRIIRRID-ZUZCIYMTSA-N 285.309 3.105 0 50 CGAA c1cn(Cc2ccc(-c3ccc4c(c3)CNC4)cc2)cn1 96161104 ARBXUFQDJQHQBW-UHFFFAOYSA-N 275.355 3.202 0 50 CGAA c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 291704803 UWYBTBHDXXLPDY-UHFFFAOYSA-N 294.402 3.182 0 50 CGAA O=C1CC[C@]2(CCOC2)CN1Cc1c(F)cccc1Cl 91585578 ZIFAJWLFVQQNMN-HNNXBMFYSA-N 297.757 3.008 0 50 CGAA CCN1CC[C@@H](N(C)C(=O)Nc2cccc(F)c2)[C@@H](C)C1 245492703 JZTOUSNJJMRQCO-SWLSCSKDSA-N 293.386 3.020 0 50 CGAA CCCn1ncc(C(=O)N[C@H](C)Cc2ccsc2)c1C 823033348 SNILNJWYPXOODN-LLVKDONJSA-N 291.420 3.024 0 50 CGAA Cc1ccn(CCc2nc(-c3ccco3)nn2C(C)(C)C)n1 670455674 VNXKNOIPLOBEAS-UHFFFAOYSA-N 299.378 3.041 0 50 CGAA Cc1oc(C(C)(C)C)cc1CN[C@H]1CCc2c[nH]nc2C1 1333737585 NHHUNYIDYGLLQT-AWEZNQCLSA-N 287.407 3.256 0 50 CGAA COC(=O)CCCCN1CCSC2(CCCCC2)C1 240757007 HVVNUEFMSPDTDN-UHFFFAOYSA-N 285.453 3.081 0 50 CGAA C[C@@H](NCc1ccccc1)[C@H]1COc2ccccc21 169159259 YKFPAHJGPZRWQF-CZUORRHYSA-N 253.345 3.341 0 50 CGAA Cc1nc(C(=O)Nc2ccc(Oc3ccncc3)cc2)co1 170600671 DDNXLTSBJRCZFA-UHFFFAOYSA-N 295.298 3.423 0 50 CGAA CCC[C@@H](C)N1CC[C@H](CN(C)Cc2scnc2C)C1 192850467 RTGXLNOPCGDEMK-UKRRQHHQSA-N 295.496 3.394 0 50 CGAA Brc1cccc(SCC2COCOC2)c1 585118868 GCLXVAQETXBMMG-UHFFFAOYSA-N 289.194 3.162 0 50 CGAA O=S(=O)(Nc1cccc2c1CCCC2)c1ccccc1 441494 FPLAQJNXCPVURI-UHFFFAOYSA-N 287.384 3.366 0 50 CGAA CCc1nccn1C[C@H](C)N(C)Cc1ccsc1 1506416385 ATPVIFNLIQGFTO-LBPRGKRZSA-N 263.410 3.028 0 50 CGAA CCc1nccn1C[C@H](C)N(C)Cc1sccc1C 1506429081 UYUDHBFRURSVQC-ZDUSSCGKSA-N 277.437 3.336 0 50 CGAA O=C(c1ccc[nH]1)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1 1529090923 KJBRLTPCYHJGKP-DLBZAZTESA-N 296.370 3.007 0 50 CGAA COc1cccc(/C=C/C2=CC(C)(C)NC(S)=N2)c1 13522645 XECKHDUGVHGEBX-BQYQJAHWSA-N 274.389 3.260 0 50 CGAA C[C@@H]1CC[C@@H](c2nc(CCCc3ccccc3)no2)O1 129268465 BYGQVPPRHFTKFQ-OCCSQVGLSA-N 272.348 3.485 0 50 CGAA c1ccc2c(-c3noc([C@@H]4[C@H]5CCOC[C@H]54)n3)nccc2c1 1875307395 DSCHYKHEAWHDEG-BFHYXJOUSA-N 293.326 3.035 0 50 CGAA CCCN(Cc1cc(OC)ccc1OC)CC1CC1 23281581 BYWHNAFXFMNIHW-UHFFFAOYSA-N 263.381 3.326 0 50 CGAA COC(=O)c1cn(C(=O)c2ccccc2)c2ccccc12 93924 VHJJWTSUMOBJLK-UHFFFAOYSA-N 279.295 3.116 0 50 CGAA Cc1ccc(NCn2c(=O)sc3ccccc32)cc1 272586 ZYZCHMMRTMGQSU-UHFFFAOYSA-N 270.357 3.441 0 50 CGAA C[C@@H](CCN(C)C1CCN(C)CC1)c1ccccc1 279311 QYRAWYYKHBSOFG-HNNXBMFYSA-N 260.425 3.206 0 50 CGAA c1ccc(OCc2nnc3sc(-c4ccco4)nn23)cc1 527431 CLXVKOAPAWIIOL-UHFFFAOYSA-N 298.327 3.025 0 50 CGAA O=C(CCCOc1ccc(Cl)cc1)NCc1ccco1 1773609 CMXDTFZUSICHDA-UHFFFAOYSA-N 293.750 3.408 0 50 CGAA CCCCCSc1nnc2nc(C)cc(C)n12 2276930 ZVCWHPQAMNRSHU-UHFFFAOYSA-N 250.371 3.023 0 50 CGAA O=C(Nc1nnc(C2CCCCC2)s1)c1cccnc1 2872589 AZAUWUKAOIXHND-UHFFFAOYSA-N 288.376 3.233 0 50 CGAA CC(C)C(=O)N[C@@H](C)c1nc(-c2ccccc2Cl)no1 4998089 UVEASLHIWLGKDH-VIFPVBQESA-N 293.754 3.223 0 50 CGAA CC[C@H](CO)NCc1cccc(OCc2ccc(C)cc2)c1 6743587 FAIPALISURVKKH-GOSISDBHSA-N 299.414 3.435 0 50 CGAA CCOc1ccc(CNC[C@H]2CCCO2)cc1Cl 10474467 VWALHGHITFHASY-GFCCVEGCSA-N 269.772 3.007 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1 8575695 LFHRQJKEWRETIE-NEPJUHHUSA-N 266.724 3.414 0 50 CGAA CC[C@@H]1CCCCN1CCCNC(=O)c1ccccc1C 10543002 ZJXWZJBCCQEXAJ-MRXNPFEDSA-N 288.435 3.379 0 50 CGAA COc1cc(CCO)ccc1NCc1cccc(C)c1C 225636418 AVURHVHOLZPLFE-UHFFFAOYSA-N 285.387 3.459 0 50 CGAA CCCc1nc(CN2CCCCC[C@H]2CCO)cs1 342014300 GTDMFFKZPNOHAH-AWEZNQCLSA-N 282.453 3.223 0 50 CGAA CN(Cc1cc(C(C)(C)C)[nH]n1)C1Cc2ccccc2C1 65462645 WLAFXDDTWBPCAW-UHFFFAOYSA-N 283.419 3.306 0 50 CGAA CCOC(=O)c1c(C)ccnc1-c1ccc(C=O)cc1 66323359 HJIINDMYBPOECP-UHFFFAOYSA-N 269.300 3.046 0 50 CGAA CSc1ccc(C(=O)N(C)Cc2c(C)n[nH]c2C)cc1 20781486 ARQIBMCLLKCDMB-UHFFFAOYSA-N 289.404 3.021 0 50 CGAA Cc1nc2cc(N)ccc2n1CCc1ccccc1 30769354 SEYHYASJHRKZTJ-UHFFFAOYSA-N 251.333 3.170 0 50 CGAA CCN(C(=O)[C@@H]1CCCOC1)c1ccc(Cl)cc1F 252478695 ASPJPGXVPATILR-SNVBAGLBSA-N 285.746 3.259 0 50 CGAA Cc1nnsc1C(=O)Oc1cccc(C(F)(F)F)c1 1401784 ORBKPRWJUDTFAT-UHFFFAOYSA-N 288.250 3.085 0 50 CGAA CC[C@@H]1C[C@H](C)CN1C(=O)/C=C/c1ccc(C(=O)O)cc1 328595542 XXVOZGXVAKCIAH-HANDEYTQSA-N 287.359 3.045 0 50 CGAA CCCN(CC)C(=O)c1cccc(CCC(C)(C)O)c1 72410662 XDCAQDAKHXWZRI-UHFFFAOYSA-N 277.408 3.262 0 50 CGAA NC(=O)c1ccnc(-c2cccc(Cl)c2Cl)c1 32500733 KZCXHRWRKBOYCJ-UHFFFAOYSA-N 267.115 3.154 0 50 CGAA CC(C)c1c(-c2ccccc2)[n+](=O)c2c(n1O)CCCC2 136936447 NUQHHGXCARAHHC-UHFFFAOYSA-N 285.367 3.309 0 50 CGAA O=C1COc2ccc(-c3cccc4ncccc34)cc2N1 96151954 IOOYTFLSWFBAGO-UHFFFAOYSA-N 276.295 3.233 0 50 CGAA C[C@@H]1C[C@H](NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)CC(C)(C)C1 239135333 LCADKEWTKZOPFD-RFGFWPKPSA-N 295.423 3.208 0 50 CGAA O=C(N[C@@H](c1cccc(F)c1F)C(F)(F)F)C1CC1 181586911 ZXPODRRLQBNPJY-JTQLQIEISA-N 279.208 3.094 0 50 CGAA C[C@@H](Sc1ccc(F)cc1F)C(=O)C1CCOCC1 295872136 ZCUMTTDIVJBOAF-SECBINFHSA-N 286.343 3.441 0 50 CGAA O=C(NC[C@H]1CCC[C@@H]1c1ccccc1)Nc1ccncn1 297017639 VZVBMUPNKTWFHW-HUUCEWRRSA-N 296.374 3.182 0 50 CGAA Cc1ncn(CCNC(=O)c2csc3ccccc23)c1C 828209797 AJSDVNSEVQGUDX-UHFFFAOYSA-N 299.399 3.145 0 50 CGAA CSc1nnc(-c2sc(=S)n(C)c2C)s1 824959011 FFPBIFJMIVBJRZ-UHFFFAOYSA-N 275.449 3.365 0 50 CGAA CC[C@@H]1C=CCN1C1CCN(c2cccc(OC)c2)CC1 952973004 FGKITYXNBKHVIR-OAHLLOKOSA-N 286.419 3.314 0 50 CGAA CC(C)CCN1C(=O)CC[C@@H]2CN(C3CC=CC3)CC[C@@H]21 1565529370 PUUHAWHBVPVDMP-WBVHZDCISA-N 290.451 3.064 0 50 CGAA CSCCc1ccc(Nc2cc(Cl)nc(N)n2)cc1 301164474 QOPBLWZORICSFW-UHFFFAOYSA-N 294.811 3.361 0 50 CGAA C[C@@H]1C[C@H](CCNC(=O)c2ccc(F)cc2Cl)CCO1 273625310 WHUFXMFPSYQAOY-GHMZBOCLSA-N 299.773 3.414 0 50 CGAA CC(C)[C@H](NC[C@@H](C)O)c1ccc(Cl)cc1F 170073194 GJKJGKPHHRXXPV-RNCFNFMXSA-N 259.752 3.147 0 50 CGAA CCN(Cc1ccc(F)c(F)c1)C[C@H]1CCCN1CC 170599857 UHFYIYVDXMWZEF-CQSZACIVSA-N 282.378 3.271 0 50 CGAA Cc1cc(NCc2ccon2)cnc1N1CCCC[C@H]1C 634974429 AVFPRPYANBNSDB-CYBMUJFWSA-N 286.379 3.369 0 50 CGAA CCc1cccc(OCCN2CCC[C@H](c3ccn[nH]3)C2)c1 193993285 SWNCFSOBGKLSTI-INIZCTEOSA-N 299.418 3.231 0 50 CGAA COc1cccc2c1CCC[C@@H]2NC[C@H](O)c1ccccc1 194833015 ZUZMWSBLXRDXLU-ROUUACIJSA-N 297.398 3.396 0 50 CGAA C[C@H](Oc1cccnc1)c1nc(CC2CCCC2)no1 585085722 FLFWAHBUYXOOQO-NSHDSACASA-N 273.336 3.337 0 50 CGAA FC(F)(F)C1(c2noc(Cc3cscn3)n2)CCC1 1616037074 FQNFPZXXXZJOQE-UHFFFAOYSA-N 289.282 3.101 0 50 CGAA Cc1cccc(OCc2nnc3n2CC(C)(C)CC3)c1 1616038230 JBXCEHGARCFIBE-UHFFFAOYSA-N 271.364 3.138 0 50 CGAA CC(C)c1cc(C(=O)Nc2cccc(-c3cnc[nH]3)c2)on1 1506397442 UKKSTMXZFJYIQV-UHFFFAOYSA-N 296.330 3.440 0 50 CGAA Cc1cccc(OC2CN(c3nnc(C(C)C)s3)C2)c1 1506397362 BTQRIKWQVJHGQU-UHFFFAOYSA-N 289.404 3.238 0 50 CGAA CCc1nn(C)cc1-c1cc2ccccc2nc1OC 1875247982 SCQONVIZYVRMRI-UHFFFAOYSA-N 267.332 3.206 0 50 CGAA CC(=O)c1cnc(N2CCC[C@H](c3ccccc3)C2)nc1C 1704306653 XNEWQVHETQUFAU-INIZCTEOSA-N 295.386 3.372 0 50 CGAA Cc1cc(C)nc(SCc2cccc(C(=O)O)c2)n1 3863501 QTMPUELARDQEOP-UHFFFAOYSA-N 274.345 3.084 0 50 CGAA C1=C(c2ccccc2)N=C2NN=NN2[C@@H]1c1ccccc1 5604252 BPQBPYCYPRIGLJ-HNNXBMFYSA-N 275.315 3.326 0 50 CGAA CC(C)c1ccc(O[C@H](C)C(=O)NCc2ccccn2)cc1 12383020 BWBVZPZBHMFBSR-CQSZACIVSA-N 298.386 3.289 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H](C)c1ccccc1 12383831 WLHLUYRIMWBMIB-STQMWFEESA-N 287.334 3.470 0 50 CGAA Cc1noc(C)c1C(=O)N[C@@H](C)CCc1ccccc1 13746772 VFGIMRSFVDWAFM-NSHDSACASA-N 272.348 3.043 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)CSc2ccccc2)C1 16156635 BTPQHFSGJSSXRW-BETUJISGSA-N 263.406 3.283 0 50 CGAA COc1cccc(CNCCc2ccc(F)cc2)c1 19720389 KBPKTCOYKKWYTQ-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA COc1cccc2ccc(-c3nccn3[C@@H]3CCOC3)nc12 1857670473 PARVRJJTVJKRHS-CYBMUJFWSA-N 295.342 3.068 0 50 CGAA COc1cccc(COc2cc(C=O)ccc2OC)c1 2558328 ULFUCTNCFPNXCU-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA in-vitro C[C@H](NC[C@@H](c1ccco1)N1CCCC1)c1ccns1 863984675 YNYIZDSUTPASDS-STQMWFEESA-N 291.420 3.224 0 50 CGAA CC(C)(F)CN1CCC([C@@H](O)c2ccccc2)CC1 1875274821 HBVKFBYQEUDHKY-HNNXBMFYSA-N 265.372 3.180 0 50 CGAA c1ccc(-c2cncnc2)c(CN2CCCCC2)c1 877870924 IOHNRIUPTOYINR-UHFFFAOYSA-N 253.349 3.130 0 50 CGAA C[C@@H](NCCCNc1ccccc1)[C@@H]1CC1(F)F 888098878 PVPGTQGWIVKLJY-YPMHNXCESA-N 254.324 3.122 0 50 CGAA c1cc2nonc2cc1CNc1ccc([C@@H]2CCOC2)cc1 1308788900 XAMOCAXERWTTBR-CQSZACIVSA-N 295.342 3.339 0 50 CGAA COc1cc(C)ccc1OC[C@]12C[C@H]1COC21CCC1 1775989783 AWGMSAHDPOBRKK-XJKSGUPXSA-N 274.360 3.342 0 50 CGAA CC(C)(C)c1nccn1C[C@H]1COc2ccccc2O1 71738740 AWIGFQGDGNNTPL-LBPRGKRZSA-N 272.348 3.021 0 50 CGAA O=C(O)c1ccc(C(F)F)cc1Br 218035591 QZHZQANLSUGSDW-UHFFFAOYSA-N 251.026 3.085 0 50 CGAA O=C(Nc1ccnc(O)c1)c1cc2ccccc2s1 2100473276 IKXGTEBGLXKYEL-UHFFFAOYSA-N 270.313 3.254 0 50 CGAA O=C(CCc1ccc2ncsc2c1)OCc1cccnc1 2325855547 FSGDBSWHCJYHGW-UHFFFAOYSA-N 298.367 3.367 0 50 CGAA CN1CCc2c(n(-c3ccccc3)c3ccccc23)C1=O 180122 SDXXOAKMAHOTRB-UHFFFAOYSA-N 276.339 3.259 0 50 CGAA biogenic Cc1ccc(NC(=O)Nc2ccc(C)c(N)c2)cc1N 192033 OHKIZQHMAWTRCL-UHFFFAOYSA-N 270.336 3.112 0 50 CGAA Cc1cccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)c1 536559 MXDRBJSWSOVZMJ-GOSISDBHSA-N 295.338 3.105 0 50 CGAA COc1ccc(CNC(=O)c2ccccc2SC)cc1 1078218 NXHBQWGUMKSKFQ-UHFFFAOYSA-N 287.384 3.347 0 50 CGAA aggregator COCc1cc(-c2ocnc2CC2CC2)ccc1OC 2356144486 ABWYAVROBRNTKT-UHFFFAOYSA-N 273.332 3.449 0 50 CGAA O=C(O)c1csc(Nc2ccccc2Cl)n1 2528921 OMOCHAFOYVWXNL-UHFFFAOYSA-N 254.698 3.238 0 50 CGAA CNC(=O)Oc1c(Cl)cc(Cl)cc1Cl 2895983 YZCHSXDGPZLVAE-UHFFFAOYSA-N 254.500 3.365 0 50 CGAA CC(C)(C)c1ccccc1OCC(=O)NCc1ccccn1 4973679 NGLGDUHZFMJTDY-UHFFFAOYSA-N 298.386 3.074 0 50 CGAA N=c1c2c3c(sc2ncn1Cc1ccco1)CCCC3 100554708 GNNHQISDOIXGJQ-UHFFFAOYSA-N 285.372 3.097 0 50 CGAA COc1ccc(-c2cc(O)n(-c3ccccc3)n2)cc1 100003521 KIEANRBTTISDPD-UHFFFAOYSA-N 266.300 3.254 0 50 CGAA CC[C@@H](CO)N(CC=C(C)C)Cc1ccsc1 55401859 LSALKIABOKVYNL-AWEZNQCLSA-N 253.411 3.287 0 50 CGAA COc1ccc(NC(=O)c2cc(F)ccc2F)c(OC)c1 9112259 XIKNHVRTRXYBFR-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA Cc1ccc(N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1 107220283 HQIAIRLDVDXBQR-BZSNNMDCSA-N 282.431 3.329 0 50 CGAA CC(C)c1ccc([C@H]2CC(=O)c3cnc(N)nc3C2)cc1 66324431 BTVSENCGKIPKMO-CYBMUJFWSA-N 281.359 3.095 0 50 CGAA C[C@@H](c1ccc(-c2cc(N)ccn2)cc1)N1CCCC1 65405448 USDQICAYHREHRZ-ZDUSSCGKSA-N 267.376 3.488 0 50 CGAA N=C(O)[C@@H]1CCC[C@@H](C(=O)N(C2CCC2)C2CCC2)C1 329245937 VLFBLKQWBZPYGS-VXGBXAGGSA-N 278.396 3.262 0 50 CGAA C[C@H]1CCCC[C@H]1CNC(=O)c1noc2c1CCCC2 328675280 QRNLTBVBNPXWMV-RYUDHWBXSA-N 276.380 3.110 0 50 CGAA CC(=O)c1ccc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)cc1 71747645 RAFHSPUQDPKUBI-SJORKVTESA-N 283.371 3.318 0 50 CGAA O=C(Nc1scnc1C1CC1)[C@@H]1CCc2cccnc21 333402031 FWFSIYZBVUEMCT-LLVKDONJSA-N 285.372 3.084 0 50 CGAA C[C@@H]1C[C@@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1 281698390 SOSFAGSMJRHMOJ-RISCZKNCSA-N 282.815 3.381 0 50 CGAA Cc1cccc(C)c1C(=O)Nc1ccc2c(c1)NC(=O)CC2 334698155 MYRFCJJJDRQMTB-UHFFFAOYSA-N 294.354 3.440 0 50 CGAA CC(C)CCC[C@@H]1CC[C@@H](C(=O)O)[C@H](C(=O)O)C1 45071003 ZVEOVTRRNBJHNK-IJLUTSLNSA-N 256.342 3.014 0 50 CGAA Cc1nn(C2CCCC2)c2[nH]c(-c3ccco3)nc12 48428376 HHDKVODMBDOYOP-UHFFFAOYSA-N 256.309 3.443 0 50 CGAA Cc1cccc([C@@H](NC(=O)c2ccn(C(C)C)n2)C2CC2)n1 426433509 ALFUXFUCRMMNMI-INIZCTEOSA-N 298.390 3.049 0 50 CGAA O=C(C[C@@H]1CCCO1)Nc1ccc(-c2ccccc2)cn1 194449302 SXANCFCVPYATEE-HNNXBMFYSA-N 282.343 3.256 0 50 CGAA COc1csc(-c2nc(-c3ccccc3)no2)c1 178201915 ASUWPDZOSOBENS-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA Fc1ccc(Cc2cnc([C@@H]3CCCCN3)o2)cc1 96032188 SVQXUSRNJRCCRO-AWEZNQCLSA-N 260.312 3.219 0 50 CGAA FC(F)(F)CCc1ncnn1CCc1ccccc1 825682611 XWVTZEJJKKFWBQ-UHFFFAOYSA-N 269.270 3.016 0 50 CGAA Cc1[nH]nc2c1CN(C(=O)c1csc(C(C)C)c1)CC2 584888979 CLQZTWUDIGZULK-UHFFFAOYSA-N 289.404 3.102 0 50 CGAA Cc1ccc(-c2ccccc2CN[C@@H](C)c2nncn2C)o1 952874117 WLCWUGZQBPQZMA-ZDUSSCGKSA-N 296.374 3.234 0 50 CGAA COc1ccc(CSC2CCOCC2)cc1C 408518677 UFQJGVLFSROZCM-UHFFFAOYSA-N 252.379 3.416 0 50 CGAA CC(C)N(C(=O)c1cc(C(=O)O)co1)C1CC(C)(C)C1 668324878 BNHWITXVAYCRQI-UHFFFAOYSA-N 279.336 3.017 0 50 CGAA CCc1nnc(COc2ccc(F)cc2OC(C)C)o1 190276236 FDECQFSRAHXPKZ-UHFFFAOYSA-N 280.299 3.137 0 50 CGAA CCC(CC)Cc1nc(-c2ccc3c(c2)OCO3)no1 562196306 NRDNSORUHNCLND-UHFFFAOYSA-N 274.320 3.444 0 50 CGAA C[C@@H](CCc1ccco1)Nc1nc(-c2ccccn2)no1 1615586452 OECLRCGZSSZNKS-NSHDSACASA-N 284.319 3.158 0 50 CGAA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1cc[nH]c1 1506396084 HKACHTVCKHNKNW-GOSISDBHSA-N 282.387 3.455 0 50 CGAA C1=CC[C@H]2CN([C@H]3CCN(c4ccccc4)C3)C[C@H]2C1 1506422757 DIXNATNNGZLUIE-JZXOWHBKSA-N 268.404 3.163 0 50 CGAA C[C@@H](Oc1ccc(/C=C(\C#N)C(N)=O)cc1)c1ccccc1 444059 UZSGIZCWHXWZRA-KWWJGWKXSA-N 292.338 3.219 0 50 CGAA OC[C@H](NCc1sccc1Cl)c1ccsc1 225612500 RWIAFZBXDWBWRC-JTQLQIEISA-N 273.810 3.286 0 50 CGAA Cc1nc(N2CCC[C@]3(CCC[C@H]3O)C2)ccc1Cl 1704312688 ILLYGPFMBORNRF-UKRRQHHQSA-N 280.799 3.175 0 50 CGAA CC1=CC2(CCN(c3ccc(Cl)cn3)CC2)OCC1 1772702439 SOZBHISUULLJIO-UHFFFAOYSA-N 278.783 3.441 0 50 CGAA Cn1cc([C@H](c2c[nH]c3ccccc23)N2CCCC2)cn1 1775970553 GCVYANULDJSKOI-QGZVFWFLSA-N 280.375 3.087 0 50 CGAA Fc1ccccc1CN1CCN(C[C@H]2CC=CCC2)CC1 19880275 ASHSTEJRNUUTIG-INIZCTEOSA-N 288.410 3.300 0 50 CGAA COc1ccc(F)cc1-c1nccn1[C@@H]1CCN[C@@H](C)C1 1857668082 VOFJKJRCFSWOID-WCQYABFASA-N 289.354 3.011 0 50 CGAA COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)CC2 14594660 AKPYYGWMASCNAF-UHFFFAOYSA-N 286.327 3.436 0 50 CGAA COC(=O)C(C)(C)[C@@H](N[C@H]1CCSC1)c1ccccc1 952884370 ZJAZPCMCWWSXRU-KBPBESRZSA-N 293.432 3.022 0 50 CGAA C[C@H](NCc1nc(-c2ccccc2)no1)[C@@H]1CC12CC2 888095925 FJKGOEOVPPVXSO-AAEUAGOBSA-N 269.348 3.015 0 50 CGAA CCn1cc(CN(C)[C@H]2CCCc3ccccc32)cn1 72165647 BLLRKINQHFXBCV-KRWDZBQOSA-N 269.392 3.412 0 50 CGAA CCN(CC)[C@@H]1CCN(Cc2ccc(F)cc2Cl)C1 349838174 HKGCANNCQPFJJW-CQSZACIVSA-N 284.806 3.395 0 50 CGAA COc1ccc(Cc2nc(-c3cccs3)no2)cc1 4686672 DOZFAIZVCTXPOC-UHFFFAOYSA-N 272.329 3.398 0 50 CGAA CCc1ccc(-c2csc(N)c2C(=O)OC)cc1 151324 AJHNJSDIOXJGSA-UHFFFAOYSA-N 261.346 3.346 0 50 CGAA CCOC(=O)N1CCC(N[C@@H](C)c2ccc(F)cc2)CC1 214803 WCXJLSXVHUAADO-LBPRGKRZSA-N 294.370 3.097 0 50 CGAA COC(=O)c1c(-c2ccccc2)csc1NC(C)=O 475437 CYCSYZHJURIUHG-UHFFFAOYSA-N 275.329 3.160 0 50 CGAA c1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12 759021 PHTZFBVQTCNNBO-UHFFFAOYSA-N 252.321 3.101 0 50 CGAA CC(=O)c1cc(-c2ocnc2Cc2ccccc2)n(C)c1 2356136312 PAIOUXSQPQERMF-UHFFFAOYSA-N 280.327 3.474 0 50 CGAA CCc1cc2c3c(c(=O)oc2cc1OC(C)=O)CCCC3 2551160 DERFCIMISKNCMO-UHFFFAOYSA-N 286.327 3.160 0 50 CGAA COCCSc1ccccc1C(=O)N1CCC[C@@H](C)C1 2865281 SWMXCCMPUZTDOQ-CYBMUJFWSA-N 293.432 3.297 0 50 CGAA Cc1cc(C(=O)NCc2csc(-c3ccccc3)n2)no1 6699369 KIGACOFJBZHMMQ-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA COc1ccc(C(=O)c2cccc(C)c2)c(OC)c1 55232689 YBWQNXPBHVAZIT-UHFFFAOYSA-N 256.301 3.243 0 50 CGAA COCCN(C)Cc1nc(-c2cccc(Cl)c2)oc1C 67642793 IVNJWQRRRIRWRT-UHFFFAOYSA-N 294.782 3.382 0 50 CGAA CC(C)N(CCc1ccccc1)C(=O)c1ccncc1 67675564 WKEXIJYDOJMWGG-UHFFFAOYSA-N 268.360 3.175 0 50 CGAA c1ccc(CN2CCC[C@H]2c2nc(C3CC3)n[nH]2)cc1 65405238 HMPXXBGKCOKFKC-AWEZNQCLSA-N 268.364 3.019 0 50 CGAA C[C@H](CN(C)CC[C@H]1CCCCN1C)c1nccs1 344371249 FLWZGJUBMGLTBT-ZIAGYGMSSA-N 281.469 3.053 0 50 CGAA Cc1nc2sccn2c1CN(C)[C@@H](C)c1ccccn1 65427736 KZEYIPDYQDCNQD-LBPRGKRZSA-N 286.404 3.292 0 50 CGAA CCNc1nc(C)cc(Nc2ccc(NC(=O)CC)cc2)n1 35477271 DPYRHXXGJWLGRW-UHFFFAOYSA-N 299.378 3.309 0 50 CGAA Cc1c(Cl)cccc1Nc1ncccc1C(=O)O 1195 CLOMYZFHNHFSIQ-UHFFFAOYSA-N 262.696 3.485 0 50 CGAA biogenic,world COc1ccc(NC(=O)N2CCCC[C@H]2C)cc1OC 1386652 ZQDZMLGPNCTUOE-LLVKDONJSA-N 278.352 3.110 0 50 CGAA O=C(c1ccc([C@H]2CCCNC2)cc1)N1CCCCCC1 215860182 RNTFVLKTXDAGGU-KRWDZBQOSA-N 286.419 3.170 0 50 CGAA CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1cccc(Cl)c1F 230160165 HWVNWGRIOQCRKW-ZWKOPEQDSA-N 298.741 3.449 0 50 CGAA CO[C@H](C)c1cccc(-c2nc(C)cc(C)c2C(N)=O)c1 32507843 XPSVTDPBOFRGAA-GFCCVEGCSA-N 284.359 3.172 0 50 CGAA Cc1nn([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl 6527471 HNHKKOYKOKGXLH-UFGOTCBOSA-N 283.803 3.101 0 50 CGAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCNC2 71278723 DNRKCSDMRXCHDF-UHFFFAOYSA-N 298.367 3.151 0 50 CGAA CC[C@H]1CN(C(=O)c2cccnc2C)c2ccccc2O1 172687896 XGHXWNOXWVXXEH-ZDUSSCGKSA-N 282.343 3.208 0 50 CGAA COCCCn1c(-c2ccccc2)cc(C(=O)O)c1C 32919451 IBONQAQYDJEQAL-UHFFFAOYSA-N 273.332 3.198 0 50 CGAA Cc1ccc(C(C)(C)NC(=O)C[C@@H]2CCCC2=O)cc1 71775788 VJVLVZMUSNNLFA-ZDUSSCGKSA-N 273.376 3.106 0 50 CGAA CCCCOc1cc(F)ccc1-c1cnc2ncnn2c1 426382871 DCFZJBKEQJZNSK-UHFFFAOYSA-N 286.310 3.109 0 50 CGAA CCCCn1nc(CC(C)C)nc1[C@@H](C)n1ccnc1C 96160936 WYUMHZFICZITLW-CYBMUJFWSA-N 289.427 3.391 0 50 CGAA C[C@@H]1c2cc(F)ccc2CCN1Cc1cscn1 244608517 FEARGIFSHRQWCR-SNVBAGLBSA-N 262.353 3.402 0 50 CGAA O=C(c1ccc(F)c(O)c1)N1C[C@H]2C3CCC(CC3)[C@H]2C1 299758448 LAELJAUMYRZIHC-QCBYLEPLSA-N 289.350 3.040 0 50 CGAA COc1ccccc1Cc1nc([C@H]2CC23CCC3)n[nH]1 824821860 LPZYLFXHHOZCKX-GFCCVEGCSA-N 269.348 3.062 0 50 CGAA c1ccc(OCC2(CNc3nccs3)CC2)cc1 584890711 IYLLGEODFPYZNP-UHFFFAOYSA-N 260.362 3.414 0 50 CGAA CC(C)[C@@H](NCC1CCC(C(F)(F)F)CC1)C(=O)O 170090835 QJTWYWJCCYEDKO-VQXHTEKXSA-N 281.318 3.054 0 50 CGAA COc1ccc(OC/C=C/CN2CCC[C@H](C)C2)cc1 170602323 OYQRBEHEPPHSCO-BWPKMQGJSA-N 275.392 3.362 0 50 CGAA Cc1csc(NC(=O)Nc2ccc(O)c(C)c2)n1 170604037 GWQKKHWMQIYWIE-UHFFFAOYSA-N 263.322 3.110 0 50 CGAA Cc1nn(-c2ccccc2)cc1CNc1cccc(CO)c1 170608722 WOVWPYJXLLCGAL-UHFFFAOYSA-N 293.370 3.285 0 50 CGAA Cc1nccc(C(=O)N[C@H]2CCc3ccc(C(C)C)cc32)n1 189218454 UMEXVQHZTKOIEK-INIZCTEOSA-N 295.386 3.326 0 50 CGAA CCNc1cc(C)ccc1NC(=O)c1csnc1C 191394854 SEPGXHHFZGSFPH-UHFFFAOYSA-N 275.377 3.444 0 50 CGAA Cc1cc(C(=O)N(CC(F)F)c2ccc(F)cc2)on1 193853247 WYWNFNCSWBFFKB-UHFFFAOYSA-N 284.237 3.034 0 50 CGAA C[C@@H](c1ccco1)N(C)Cc1ccc(C(=O)O)cc1F 574578883 UIJWRBNLZRLKIW-JTQLQIEISA-N 277.295 3.310 0 50 CGAA CC(C)N(C)C[C@H](C)NCCc1ccccc1Cl 1506402396 XVXXAKMKIIJEDK-ZDUSSCGKSA-N 268.832 3.201 0 50 CGAA Cc1nc(N2CC[C@@H](N3CCCCC3)C2)c2ccccc2n1 1506402389 XRLPVNLGTYYKOL-OAHLLOKOSA-N 296.418 3.003 0 50 CGAA Cc1ccc(-c2nccn2C[C@H]2CCCCO2)s1 1875250258 JQIDFUQGWGLXKB-GFCCVEGCSA-N 262.378 3.489 0 50 CGAA Oc1ccc2ccccc2c1I 160642 JEVGGOSILOIIHN-UHFFFAOYSA-N 270.069 3.150 0 50 CGAA in-vitro COc1ccc(CNC(=O)[C@H]2CC2(C)C)cc1Cl 127813458 VJEQJAJIUYZJHK-SNVBAGLBSA-N 267.756 3.011 0 50 CGAA Oc1cc(-c2cc(OC(F)(F)F)ccc2O)ccn1 1772816584 WKHQEXYWWOEENF-UHFFFAOYSA-N 271.194 3.058 0 50 CGAA CC(C)NS(=O)(=O)c1ccc(Cl)c2ccccc12 11614110 WGHLVXGMHPYJJS-UHFFFAOYSA-N 283.780 3.180 0 50 CGAA Cc1occc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1 13327151 HVWHREAFSHQUJA-UHFFFAOYSA-N 287.315 3.406 0 50 CGAA CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1 100199392 ZLSGAKOVFAHMIB-SQFISAMPSA-N 277.418 3.176 0 50 CGAA COc1cc(C(F)(F)F)ccc1Br 2528357 FQLLPTWRKUGXEN-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA in-vitro COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2 3644819 AKXOIHNFHOEPHN-CQSZACIVSA-N 281.355 3.153 0 50 CGAA endogenous,in-man Cc1c(O)ccc2c(CSc3ccccn3)cc(=O)oc12 11334764 QKIPSUYKWIMHJC-UHFFFAOYSA-N 299.351 3.494 0 50 CGAA CC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2cccc(O)c2)C1 253492177 OYOQILCWOMLUTM-PVAVHDDUSA-N 291.391 3.163 0 50 CGAA CC1(C)C[C@H](O)CCN(c2ccc(-c3ccncc3)cn2)C1 863949174 PZWLISXWWAVUHD-MRXNPFEDSA-N 297.402 3.131 0 50 CGAA OC1CC(Cc2noc(/C(F)=C/C3CCCCC3)n2)C1 1875320803 LMEZIBYJPHTTDJ-JYRVWZFOSA-N 280.343 3.274 0 50 CGAA Oc1ccc(CN2CCc3cc(F)ccc3C2)cc1F 253432098 VUSPPPCZIMVPTI-UHFFFAOYSA-N 275.298 3.229 0 50 CGAA CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1 69415 PFCHMZMEXCSSEF-UHFFFAOYSA-N 290.388 3.210 0 50 CGAA O=C(NCc1ccco1)c1c(F)cccc1Cl 372379 NWXCQMMFAILWMG-UHFFFAOYSA-N 253.660 3.002 0 50 CGAA CO[C@@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1 473012 DRJQGLYGSGWNGM-CQSZACIVSA-N 277.270 3.291 0 50 CGAA Cc1ccc(OCCOCCN2CCC(C)CC2)cc1C 2953151 CUNIWPODXJQILN-UHFFFAOYSA-N 291.435 3.431 0 50 CGAA CCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@@H](C)C3 3290331 YTCZAJJHRLAXEA-SSDOTTSWSA-N 280.418 3.265 0 50 CGAA CCC[C@@H](C)NC(=O)c1ccc(SC)cc1OC 4524534 UAQJMTDNAFMCDJ-SNVBAGLBSA-N 267.394 3.336 0 50 CGAA Cc1cc2nc(SCC(=O)NC(C)(C)C)[nH]c2cc1C 4559626 ISWLRDVSKUYRNZ-UHFFFAOYSA-N 291.420 3.187 0 50 CGAA CC(=O)Oc1cccc(C(=O)N[C@H](C)c2ccccc2)c1 4842359 OHPZQOHZXJHHBU-GFCCVEGCSA-N 283.327 3.103 0 50 CGAA O=C(Nc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCO2 6730327 SCUGSQMYKQENBJ-UHFFFAOYSA-N 292.241 3.338 0 50 CGAA CCCOC[C@@H]1CCN(c2nc(C)nc3sccc23)C1 55196239 JFHQRMKUHAPQMY-GFCCVEGCSA-N 291.420 3.253 0 50 CGAA O=C(O)[C@H]1CCN(Cc2cccc(Oc3ccccc3)c2)C1 223356405 JPRMMBFWAFWGOA-HNNXBMFYSA-N 297.354 3.385 0 50 CGAA CC[C@H](C)N(Cc1ccc(C)cc1)C(=O)c1cc(C)n[nH]1 55168348 SRASYWXVPQAZDZ-AWEZNQCLSA-N 285.391 3.467 0 50 CGAA O=C(CC(F)(F)F)N1CCC[C@@]2(CC=CCC2)C1 114434225 LFYWOIFGOUERQU-LBPRGKRZSA-N 261.287 3.288 0 50 CGAA C[C@@H](N)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 114039619 DXIHDYCFZWJHIQ-ANLVUFKYSA-N 287.203 3.105 0 50 CGAA CC(C)(C)OC(=O)NC12CCCC(C(=O)O)(CC1)CC2 306145829 RUSWDUMJYNXUJZ-UHFFFAOYSA-N 283.368 3.079 0 50 CGAA COC(=O)c1ccc2oc(-c3cccnc3)cc2c1 114964183 OHFPQIZGNKFUOM-UHFFFAOYSA-N 253.257 3.281 0 50 CGAA COC(=O)c1cccc(CN(C)[C@H](C)c2ccccn2)c1 67723113 VFVPUFKFNPLAKA-CYBMUJFWSA-N 284.359 3.061 0 50 CGAA CO[C@@H]1CCC[C@@H]1NC(=O)c1c(Cl)cccc1Cl 252495403 OPVBTWNNVUWDNU-WDEREUQCSA-N 288.174 3.291 0 50 CGAA c1ccc(CN2CC[C@H]3Nc4ccccc4[C@H]3C2)cc1 306583223 DAFWBWMYCWYNEC-SJLPKXTDSA-N 264.372 3.470 0 50 CGAA C[C@@H](Cc1ccccn1)N(C)Cc1ccc2c(c1)CCO2 65405108 DSIGDMXGDKVQSA-AWEZNQCLSA-N 282.387 3.080 0 50 CGAA O=C(O)CCNc1ncnc2scc(-c3ccccc3)c12 132538 DWVCHAJNOKSLET-UHFFFAOYSA-N 299.355 3.245 0 50 CGAA COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2 202886 BIGNVHWTMKJIKT-UHFFFAOYSA-N 283.327 3.173 0 50 CGAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccco1 461738 YINJCFPVTBYJLA-JTQLQIEISA-N 259.280 3.400 0 50 CGAA Cc1n[nH]c(C)c1NC(=S)Nc1cccc(Cl)c1 2800654 QPDUVPUVJQRAMY-UHFFFAOYSA-N 280.784 3.489 0 50 CGAA CCCc1oncc1C(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1 71730576 JQGHGCQTRSYKAG-VWSDQGQDSA-N 288.391 3.135 0 50 CGAA CN(C)C(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1 72153542 GJVIHCUYVGOOET-LBPRGKRZSA-N 296.361 3.291 0 50 CGAA CC[C@H](CN1CCN(C(C)=O)CC1(C)C)c1ccccc1 253419065 HRYICMXIYYPAIY-MRXNPFEDSA-N 288.435 3.123 0 50 CGAA CCSc1cccnc1C(=O)N1CCC(SC)CC1 601689382 PQEWHNULDCQBHV-UHFFFAOYSA-N 296.461 3.161 0 50 CGAA O=S(=O)(c1ccc(C2CCCCC2)cc1)n1cccn1 32497856 OXDPNTDKBJLUHC-UHFFFAOYSA-N 290.388 3.168 0 50 CGAA COc1ccc(CN(C)C[C@H]2CCCCO2)c(C)c1 215455791 JRURNLCFNZWASH-MRXNPFEDSA-N 263.381 3.005 0 50 CGAA Cc1noc(C)c1-c1noc([C@]2(C)CC=CCC2)n1 333270831 WAVQAGNCPMDWKF-CQSZACIVSA-N 259.309 3.339 0 50 CGAA COc1ccc(C(=O)N2CC[C@H]2c2ccc(F)cc2)cc1 223792608 QFZXBZQYAJZNQC-INIZCTEOSA-N 285.318 3.422 0 50 CGAA CO[C@@H](C)c1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426723863 KLEIXYUUPNPVTB-LBPRGKRZSA-N 299.374 3.157 0 50 CGAA CCCc1nnc(N(C)Cc2cc(Cl)ccc2OC)o1 95386305 UUOISVIDAYKMLK-UHFFFAOYSA-N 295.770 3.321 0 50 CGAA Cc1n[nH]c(CN2CCCCC[C@@H]2c2cccc(F)c2)n1 244787636 QAOSZIXBUIBTDS-OAHLLOKOSA-N 288.370 3.370 0 50 CGAA CCOC(=O)N1CCC(Nc2ccc(SC)cc2)CC1 227006 WEADUUOSCQMGGI-UHFFFAOYSA-N 294.420 3.441 0 50 CGAA Cc1n[nH]c(C)c1-c1ccc([C@H](C)N2CCOCC2)cc1 534654505 HPFNECHUDIWLNL-AWEZNQCLSA-N 285.391 3.087 0 50 CGAA Cc1ccc(NC(=O)NCC23CCCN2CCC3)cc1C 299794829 JZYUNGGYRRXNEF-UHFFFAOYSA-N 287.407 3.053 0 50 CGAA CCOC(=O)[C@]12CCCC=C1N(c1ccccc1)C(=O)CC2 575444831 VPMAAKICCXCPMR-SFHVURJKSA-N 299.370 3.431 0 50 CGAA CC(=O)[C@@H](C)Sc1ncnc2sc(C)c(C)c12 132262 GBVZQAHUFJZVFU-SECBINFHSA-N 266.391 3.378 0 50 CGAA Cc1csc2c(N[C@@H]3CCN4CCCC[C@@H]34)ncnc12 222292149 ZBJJKDBAYXJICJ-NEPJUHHUSA-N 288.420 3.038 0 50 CGAA Nc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12 231136666 NPCFOGBKCLHHKV-UHFFFAOYSA-N 261.224 3.201 0 50 CGAA CCc1ccc(CCC(=O)Nc2nnc(C(C)C)s2)o1 12274140 GSKJIMRIOQIJAS-UHFFFAOYSA-N 293.392 3.388 0 50 CGAA CC(C)CN(CC(C)C)S(=O)(=O)Cc1ccccc1 5027876 MUJHVLIKUJBWDK-UHFFFAOYSA-N 283.437 3.130 0 50 CGAA CCNC(=O)N1CCC[C@H](CCc2ccc(OC)cc2)C1 11662928 IEJUNUIYMXEYNH-OAHLLOKOSA-N 290.407 3.069 0 50 CGAA COc1ccc(OC)c([C@H](C)NC(=O)c2ccoc2C)c1 13328852 YWYBJMLHIVAITB-JTQLQIEISA-N 289.331 3.096 0 50 CGAA CC[C@@H](Oc1ccccc1F)C(=O)NCc1ccccc1 16576576 WHYAIDRWPBBDLM-OAHLLOKOSA-N 287.334 3.300 0 50 CGAA Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2F)c1 16579102 ZTZFPKJEVQQMMR-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA CCOC(=O)c1cnc2c(F)c(F)c(F)cc2c1Cl 19484091 WCFMOGCTVPWEFW-UHFFFAOYSA-N 289.640 3.482 0 50 CGAA Cc1c(C(=O)N2CC[C@@H]2c2ccccc2)nc2ccccn12 1857714323 ZATVUBTZMZNIMG-OAHLLOKOSA-N 291.354 3.230 0 50 CGAA CCOC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 167472 AKACORAIGDTIFR-UHFFFAOYSA-N 292.644 3.183 0 50 CGAA in-vitro Cc1c(CN(C)C(=O)c2cnn(C)c2)oc2c(C)cccc12 652879408 COUOYGPVJYWVCQ-UHFFFAOYSA-N 297.358 3.055 0 50 CGAA CSc1ccc(CNC[C@H](O)c2ccccc2)cc1 19871885 IOVUYLUZHRMPJR-INIZCTEOSA-N 273.401 3.232 0 50 CGAA C=CC(=O)N(Cc1coc(C)n1)c1ccc(Cl)c(F)c1 1875388660 KZPOHEULODUTDH-UHFFFAOYSA-N 294.713 3.495 0 50 CGAA c1ccc(-c2c[nH]nc2-c2nc(C3CC3)no2)cc1 1875340064 JPSZRXOHWSPZSB-UHFFFAOYSA-N 252.277 3.004 0 50 CGAA FC(F)[C@@H]1c2ccccc2OCCN1Cc1ccccn1 1875306025 QEKDWAUYOMFOHG-HNNXBMFYSA-N 290.313 3.282 0 50 CGAA Fc1cc(F)c(-c2nnc([C@@H]3CCCOC3)o2)cc1F 886084607 OMKKAUDFVSREJS-SSDOTTSWSA-N 284.237 3.048 0 50 CGAA c1ccc(CCCN2CCC[C@@H](N3CCCC3)C2)cc1 19595425 GRRWYYDCSBCBKJ-GOSISDBHSA-N 272.436 3.179 0 50 CGAA CC1(C)CC[C@H](N2CCN(c3ccccc3)CC2)C1 1258602245 KIXOOHOZLGDKCH-INIZCTEOSA-N 258.409 3.387 0 50 CGAA COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1 531940 JUWOQFYIWBXSQO-UHFFFAOYSA-N 298.327 3.121 0 50 CGAA Cn1c(N[C@@H]2C[C@H]3C=C[C@H]2C32CC2)nc2ccccc21 2325827659 MFZWVSYGVHCGCC-YRGRVCCFSA-N 265.360 3.340 0 50 CGAA O=C(Nc1ccc(F)cc1)c1cc2ccccc2oc1=O 67959 NBXFKAVYIKTFOG-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2ccc(F)cc2)c1 141548 CEBCTCDSDZAKLX-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CCOc1ccc(Cl)cc1CNCc1ccccn1 360457 OLRNEPZUEIKAKV-UHFFFAOYSA-N 276.767 3.424 0 50 CGAA Cc1cc(C)cc(OCc2nc(-c3ccccn3)no2)c1 432887 FFRUYYGOQALLJK-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA Cc1ccc(C(=O)Nc2ccccc2CO)cc1C 462242 VPOHNSMNXKQZKA-UHFFFAOYSA-N 255.317 3.048 0 50 CGAA O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2 779049 GRPCZFMZJNESBJ-UHFFFAOYSA-N 289.718 3.364 0 50 CGAA N#COc1ccc(Oc2ccc(OC#N)cc2)cc1 1233398 SNYVZKMCGVGTKN-UHFFFAOYSA-N 252.229 3.199 0 50 CGAA Cc1cc(C)c[n+](CCCCC[n+]2cc(C)cc(C)c2)c1 2165317 VFBZRIUWHBWXJI-UHFFFAOYSA-N 284.447 3.366 0 50 CGAA CCOc1ccccc1-c1noc(-c2ccco2)n1 4433614 VLOQAANQLURQTO-UHFFFAOYSA-N 256.261 3.395 0 50 CGAA CSc1ccc(NC(=O)NCCc2ccncc2)cc1 6697723 VIJYNNKERPWJGM-UHFFFAOYSA-N 287.388 3.168 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)NC1CCCCCC1 6731184 XTOGAWPMMHYKRB-UHFFFAOYSA-N 276.336 3.260 0 50 CGAA c1ccc(-n2ccnc2)c(CNC2CCCCC2)c1 123703998 YDFINFZILAZLKW-UHFFFAOYSA-N 255.365 3.295 0 50 CGAA c1ccc(-c2n[nH]c(CSc3ccncc3)n2)cc1 63871719 NJHKFFCGADVFDN-UHFFFAOYSA-N 268.345 3.159 0 50 CGAA Cn1c(C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1 36917548 YOHLWFVGQKUFDL-UHFFFAOYSA-N 269.222 3.409 0 50 CGAA in-vitro Cc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1 501617 GASSRPGACIGTLU-UHFFFAOYSA-N 291.354 3.302 0 50 CGAA Cc1ccccc1-n1c(S)nnc1-c1ccoc1C 6533990 XDQUTAWHIOBCFQ-UHFFFAOYSA-N 271.345 3.433 0 50 CGAA Clc1ccc(-c2c[nH]nc2[C@H]2CCCNC2)cc1 72379965 UTNRQTUQRNEXRV-NSHDSACASA-N 261.756 3.197 0 50 CGAA OCc1ccc(-c2ccc(Cn3ccnc3)cc2)cc1 32587372 RQAWINOZXLEBGA-UHFFFAOYSA-N 264.328 3.091 0 50 CGAA Fc1ccc(/C=C/CN2CC[C@@H](N3CCCCC3)C2)cc1 215217110 PWCKBPVUZORZDS-SHCNBLLESA-N 288.410 3.399 0 50 CGAA C[C@H](O)[C@@H]1CCN(C(=O)N[C@H](C)[C@H](C)C2CCCCC2)C1 239882252 DASHEWAIGFZBDP-KNCOVGOOSA-N 296.455 3.004 0 50 CGAA CN(C)c1ccc(Cl)cc1NC(=O)C[C@H]1CCCOC1 192936469 DHMVIBDRAUDAGI-LLVKDONJSA-N 296.798 3.161 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@H]2N=NN(c3ccccc3)[C@H]12 239297225 DTOWKPOLEWHJNG-JXEZDRHFSA-N 251.333 3.453 0 50 CGAA C[C@@H](c1cccc(-c2cnc3[nH]cnc3c2)c1)N(C)C 96136054 UVQGDCXDUHVEJJ-NSHDSACASA-N 266.348 3.248 0 50 CGAA COc1cc(OC)cc([C@@H]2CCN(C3CCC3)C2)c1 179583524 LFPIRUBMYZTWNQ-GFCCVEGCSA-N 261.365 3.046 0 50 CGAA C[C@H]1CCCCN(C(=O)c2c[nH]c(C(F)(F)F)c2)C1 293387263 DLSGKZGEWUWGNK-VIFPVBQESA-N 274.286 3.296 0 50 CGAA C1[C@H]2C3=C4C[C@H]5[C@@H]6[C@@H]4[C@@H]4[C@@H]3[C@@H]3[C@@H]2[C@H]2[C@H]1[C@H]5[C@@H]1[C@@H]2[C@H]3[C@H]4[C@H]61 257358135 RWJCWJHUFZVSPA-WANQNADLSA-N 260.380 3.058 0 50 CGAA CC[C@@H](c1cccc(C)n1)n1cnc2c(F)cccc2c1=O 584896243 BVXYDYZGGZKTCE-HNNXBMFYSA-N 297.333 3.238 0 50 CGAA CN(C)C(=O)CCCSc1ccnc2ccccc12 187964597 DJOQWEHBTOHGFP-UHFFFAOYSA-N 274.389 3.195 0 50 CGAA Cc1ccccc1Nc1nnc(-c2ccncc2)o1 196769171 BWTXZVKZZUJDCU-UHFFFAOYSA-N 252.277 3.184 0 50 CGAA Cc1ncc(-c2cc(OC(F)(F)F)ccc2O)nc1C 1244455408 GWODOZMTVRNENS-UHFFFAOYSA-N 284.237 3.365 0 50 CGAA Cc1ccnn1CCN(C)[C@H]1CCCc2ccccc21 1506398036 SGIRSUFTJKNEOL-KRWDZBQOSA-N 269.392 3.201 0 50 CGAA O=C(NCCCc1cccnc1)c1ccc(F)cc1Cl 219844478 RIUZVQJONRWMHK-UHFFFAOYSA-N 292.741 3.237 0 50 CGAA C[C@H](NC(=O)c1cscn1)c1ccc2[nH]ccc2c1 1857702423 ASPJKTFRVZAZSF-VIFPVBQESA-N 271.345 3.115 0 50 CGAA C[C@@H](NS(=O)(=O)Cc1ccccc1F)c1ccccc1 12383902 UHYWEIVURHDDHX-GFCCVEGCSA-N 293.363 3.006 0 50 CGAA COc1ccc(CCNCCCc2ccccc2)cc1OC 5661893 GTEYNEDCBSUSEC-UHFFFAOYSA-N 299.414 3.469 0 50 CGAA CCc1nc2c(c(C)c(C)n2-c2cccnc2)c(N)c1C 12321689 IDDMAMHNAQCYEG-UHFFFAOYSA-N 280.375 3.490 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)cc1C 13681056 PZIJZNLMQVFCKG-UHFFFAOYSA-N 283.327 3.183 0 50 CGAA COc1ccc(CCNCc2cccs2)cc1OC 19560649 DLTWANYLDILFCK-UHFFFAOYSA-N 277.389 3.098 0 50 CGAA C[C@@H](NC(=O)C1CCC1)c1ccc(Br)cc1 306545 ZKVJJEODNIPOPE-SECBINFHSA-N 282.181 3.426 0 50 CGAA CCc1ccnc(NC(=O)c2ccc3ncccc3c2)c1 1875246948 UYTLDDXMDZCJDU-UHFFFAOYSA-N 277.327 3.445 0 50 CGAA COC(=O)c1ccc(OCc2ccccc2C)cc1 386285 QEISUXPNTVIFQC-UHFFFAOYSA-N 256.301 3.361 0 50 CGAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)O)c2c1 2037264 XLXSVFLOMPKIHG-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA in-vitro Cc1ccc2cc(CN[C@H](CCO)C(C)(C)C)ccc2n1 231076008 NAYOGJVHJOWUPR-QGZVFWFLSA-N 286.419 3.430 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc(O)n1 132619192 DZNIHFCQKSTLIQ-JTQLQIEISA-N 290.750 3.240 0 50 CGAA Cc1ccc(F)c(-c2cnn([C@@H](C)CC(=O)O)c2)c1 901087276 NDFPMJXNBIUULU-JTQLQIEISA-N 262.284 3.033 0 50 CGAA CC1(CCc2nc(-c3cc(-n4cccn4)ccn3)no2)CC1 904102559 UTHWIVUCJZFAKL-UHFFFAOYSA-N 295.346 3.050 0 50 CGAA Cc1cccc([C@@H](O)CN2CC(Cc3cccs3)C2)c1 905965401 KYCUJEZBICTRMH-KRWDZBQOSA-N 287.428 3.264 0 50 CGAA COC(=O)c1cc2ccccc2c(-c2ncccc2F)n1 1241534920 WWKLFIKQISNHCI-UHFFFAOYSA-N 282.274 3.223 0 50 CGAA Oc1cccc(CN2CC[C@@H](c3ccco3)C2)c1F 1875267645 IZLLQIXBNHVUGG-LLVKDONJSA-N 261.296 3.114 0 50 CGAA C[C@@H](NC1CCN(C)CC1)c1cnc(-c2ccccc2)o1 888099009 STFPITZRFWCFMV-CYBMUJFWSA-N 285.391 3.086 0 50 CGAA C[C@@H]1CCCC[C@H]1CC(=O)N1CC[C@@H](CCN(C)C)C1 1177527037 QUCXGHZVFTYNQO-OAGGEKHMSA-N 280.456 3.003 0 50 CGAA COCC1(CNCc2cccc3[nH]ccc23)CCC1 282022619 NOFLKHGTXPXYBG-UHFFFAOYSA-N 258.365 3.074 0 50 CGAA CC1(C)CC(=O)c2cnc(NCCc3ccccc3)nc2C1 118825 PDYXOSSQECEHCA-UHFFFAOYSA-N 295.386 3.286 0 50 CGAA O=C1COc2ccccc2N1Cc1ccc(F)cc1Cl 9295579 URYKYHHKFNYYKR-UHFFFAOYSA-N 291.709 3.405 0 50 CGAA CSc1nc(Nc2ccccc2)c2cccnc2n1 5044 AKKYLKUKNGKEGT-UHFFFAOYSA-N 268.345 3.490 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc(F)cc1F 121891 KULYXGVMDAIFSL-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1 341633 ZFJQSQJXZOOUMX-UHFFFAOYSA-N 275.691 3.321 0 50 CGAA COc1cc(NC(=O)C2CCCCC2)cc(OC)c1 443099 RZVQAPHBVYKMGS-UHFFFAOYSA-N 263.337 3.223 0 50 CGAA c1ccc(-c2ccccc2OCCn2cncn2)cc1 618184 OLNKWHQCOQXLSS-UHFFFAOYSA-N 265.316 3.024 0 50 CGAA CCOC(=O)C(C(=O)OCC)c1cccc2ccccc12 1678883 BWBVCAXBRMQDJU-UHFFFAOYSA-N 286.327 3.050 0 50 CGAA CCCCNC(=O)c1c(NC(C)=O)sc2c1CCCC2 4012760 HOWKMXYJTNTESF-UHFFFAOYSA-N 294.420 3.115 0 50 CGAA COC(=O)c1c(C)nn(-c2ccccc2)c1C(C)(C)C 4235026 WSLOMXTWOASDAY-UHFFFAOYSA-N 272.348 3.265 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 4794893 GOLSKGZLRARSGY-CHWSQXEVSA-N 275.348 3.133 0 50 CGAA O=C(Nc1ccccc1Cl)[C@H]1CCCC[C@H]1C(=O)O 4795518 GWTZBHJKEUEFMK-VHSXEESVSA-N 281.739 3.170 0 50 CGAA CC(C)[C@H](CCC(=O)Nc1ccccc1Cl)C(=O)O 4807107 LIXOSXSDRLOLFQ-JTQLQIEISA-N 283.755 3.416 0 50 CGAA Cn1cnnc1SCc1cccc(C(F)(F)F)c1 6729351 LSFZXCNOFFOIAL-UHFFFAOYSA-N 273.283 3.126 0 50 CGAA CCCc1cc(=O)n2c(-c3ccccc3)csc2n1 55104379 UBJOCIOERWJCFR-UHFFFAOYSA-N 270.357 3.376 0 50 CGAA C[C@@H](Cc1ccccc1F)Nc1ccn(CC(F)F)n1 225474574 FEDZRJFLNOBJKF-JTQLQIEISA-N 283.297 3.330 0 50 CGAA CCc1ccc(OCCN(C)C(=O)c2ncccc2C)cc1 55107636 NOZUHNZEENRDRV-UHFFFAOYSA-N 298.386 3.103 0 50 CGAA O=C(Nc1cncc(F)c1)c1cnc(-c2ccco2)s1 341543668 LMJFXKNNONKBLE-UHFFFAOYSA-N 289.291 3.190 0 50 CGAA CCc1cc(OCCN2C[C@H](C)O[C@@H](C)C2)ccc1Cl 20167442 KAPGBPKOWJJYNF-STQMWFEESA-N 297.826 3.390 0 50 CGAA C/C(=C\c1ccccc1)CN(C)Cc1nc(C2CC2)no1 65406409 JGSHTBSNTQGYDB-JLHYYAGUSA-N 283.375 3.482 0 50 CGAA COCc1cccc(NC(=O)c2ccc(OC)cc2)c1 25334834 YJQMKLSUPJCCDN-UHFFFAOYSA-N 271.316 3.094 0 50 CGAA C[C@@H]1CN(C)C(=O)C1(c1ccccc1)c1ccccc1 33648406 ZPRNVLOIRXXUNY-CQSZACIVSA-N 265.356 3.081 0 50 CGAA Cc1cc2c(c(-c3ccc(F)cc3F)c1)O[C@@H](CN)C2 67955181 ZARDOWQPVOKLGF-GFCCVEGCSA-N 275.298 3.202 0 50 CGAA CCOc1cc(C=O)c(Cl)c(Br)c1O 463266 KJACUHMHCGKKIO-UHFFFAOYSA-N 279.517 3.019 0 50 CGAA O=C(O)c1csc(-c2ccc(OC(F)(F)F)cc2)n1 37309018 LVFNYXNUAQRSFP-UHFFFAOYSA-N 289.234 3.407 0 50 CGAA COc1ccc([C@@H](CN(C)C)NCc2cccs2)cc1 253416454 DOIMPAVXGWRFRV-MRXNPFEDSA-N 290.432 3.149 0 50 CGAA Cc1cnc(CN(C)C(=O)[C@H](c2ccccc2)C(C)C)[nH]1 216222013 VBDPZNYIIWODCZ-INIZCTEOSA-N 285.391 3.116 0 50 CGAA O=C([C@H]1CC[C@H](C(F)(F)F)C1)N1CCC2(CCC2)C1 334371252 PRQWLUOERFDMBA-QWRGUYRKSA-N 275.314 3.368 0 50 CGAA COCCOc1ccc(Br)cc1Cl 77982759 GCTBJNZZUCBCDJ-UHFFFAOYSA-N 265.534 3.128 0 50 CGAA C[C@@H](N[C@H](CO)c1cccc(Cl)c1)c1cccc(O)c1 241465948 NTGYHBLAZIARSF-BDJLRTHQSA-N 291.778 3.430 0 50 CGAA Cc1cc(C(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)on1 241644194 PPBXBVYCMGMCDX-HZPDHXFCSA-N 294.354 3.444 0 50 CGAA CC[C@H](NC(=O)c1ccc(C)n1C(F)F)c1ncc(C)[nH]1 426465459 NRSNQWRCUUOMRY-JTQLQIEISA-N 296.321 3.104 0 50 CGAA Fc1ccc2c(NCc3ccsc3)ncnc2c1 91620595 JWECXLTYXONZBL-UHFFFAOYSA-N 259.309 3.443 0 50 CGAA O=C(O)/C=C/c1ccc(-c2ccc(F)c(F)c2F)o1 334163295 NQBALOMARKPQQX-QHHAFSJGSA-N 268.190 3.462 0 50 CGAA CC(C)c1nc(CN(C)Cc2[nH]nc3c2CCCC3)co1 97259144 JTIBRTFRMUSRLY-UHFFFAOYSA-N 288.395 3.032 0 50 CGAA Cc1ccc(Br)nc1NC(=O)OC(C)(C)C 238540171 NAHSTGUCAZKFSB-UHFFFAOYSA-N 287.157 3.500 0 50 CGAA Cc1ccnc([C@@H](Nc2ncnc3onc(C)c23)C2CC2)c1 92066597 KGIHFNGTSFETLH-AWEZNQCLSA-N 295.346 3.193 0 50 CGAA O=C1[C@@H]2C[C@@H]3C(=Cc4ccccc4)[C@@H]4C[C@@H]1[C@@H]1[C@@H]2[C@H]3[C@H]14 257356503 INRYWRMINONLTJ-ZRWQNVEXSA-N 262.352 3.417 0 50 CGAA C[C@]1(c2nnc([C@H]3CCOC3)o2)CCCc2ccccc21 299745029 QURILUXKCGHWEX-GUYCJALGSA-N 284.359 3.216 0 50 CGAA COc1ccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cn1 534639478 CYESMVCWHYPWRR-CQSZACIVSA-N 298.386 3.150 0 50 CGAA CN(CCn1ccnc1)Cc1ccc(OC2CCCC2)cc1 670454160 ZTMKMLWRTPGHGF-UHFFFAOYSA-N 299.418 3.337 0 50 CGAA COCCC1(CNCc2cc(C)ccn2)CCCCC1 685943271 JPRHGOBDPCIHIP-UHFFFAOYSA-N 276.424 3.467 0 50 CGAA COc1cccc(CNCc2cccc3[nH]ccc23)c1 15423476 ZJEBNFNARQFVIJ-UHFFFAOYSA-N 266.344 3.466 0 50 CGAA CC[C@H]1C=CCN1C(=O)COc1ccc(Cl)cc1C 952860113 FBVDGCCWMMSGMS-ZDUSSCGKSA-N 279.767 3.204 0 50 CGAA C/C(=C/c1ccc(C(=O)O)cc1Cl)c1cnccn1 390834365 XDVFYQGUWRPZCT-TWGQIWQCSA-N 274.707 3.389 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1ccc(Cl)cc1 100042757 LJHFYVKVIIMXQM-UHFFFAOYSA-N 250.603 3.044 0 50 CGAA in-vitro CCOCc1nnc(NCc2c(Cl)cccc2CC)o1 170608161 LXAOVCAPWITGJG-UHFFFAOYSA-N 295.770 3.434 0 50 CGAA CC(=O)c1cccc(-c2cccc(N3CCOCC3)c2)c1 649423536 RVIXZHDSKOECLB-UHFFFAOYSA-N 281.355 3.393 0 50 CGAA O=C(c1ccccn1)N(CC(F)F)c1ccc(F)cc1 193848712 JHUVKPSRIQCZJW-UHFFFAOYSA-N 280.249 3.133 0 50 CGAA Cc1cccc([C@@H](C)N(C)Cc2nnc3ccccn23)c1 584907815 ONLZICIQPILRAA-CQSZACIVSA-N 280.375 3.231 0 50 CGAA Cc1nnc(CN(Cc2ccco2)C(C)(C)C)s1 1529185074 JBLAHSXEWCVDMD-UHFFFAOYSA-N 265.382 3.240 0 50 CGAA O[C@@H]1CCC[C@]12CCCN(c1ncc(Cl)cc1F)C2 1704330927 LWCQSFHENIWMQN-TZMCWYRMSA-N 284.762 3.006 0 50 CGAA COc1ccc(C[C@H](C)NCCc2ccccc2)cc1OC 12383601 UJBAPIYLPWNPGG-HNNXBMFYSA-N 299.414 3.467 0 50 CGAA Cc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1 17139007 MLWXMJOCGAEVEB-UHFFFAOYSA-N 262.338 3.107 0 50 CGAA CC1(C)CC[C@H](N2CCc3[nH]nc(C4CC4)c3CC2)C1 1857679040 VOKBZWCUNOMSAD-ZDUSSCGKSA-N 273.424 3.266 0 50 CGAA Cc1ccc2ncccc2c1-c1nccn1C[C@@H]1CCOC1 1857692185 RXXAHJQXILAWKA-AWEZNQCLSA-N 293.370 3.443 0 50 CGAA Cc1cc(C)c(C(=O)Nc2cnn(CC(C)C)c2)o1 267247623 KEALUVIZIMTBNB-UHFFFAOYSA-N 261.325 3.001 0 50 CGAA Cc1ccc(C)n1C1CCN(c2ncnc3[nH]ccc23)CC1 263802688 QSOIUJDFDJWIBT-UHFFFAOYSA-N 295.390 3.218 0 50 CGAA c1cc(COCc2cn[nH]c2)cc(CN2CCCCC2)c1 902588577 MWTYYJUBYRUOBB-UHFFFAOYSA-N 285.391 3.112 0 50 CGAA Cc1c(C(=O)O)cc(Br)cc1C(F)(F)F 115606638 SGADSZSKAOKZIQ-UHFFFAOYSA-N 283.043 3.475 0 50 CGAA CC(C)CN1C(=O)c2cccc3cccc(c23)C1=O 4103993 YZNCTLFMQFSLMW-UHFFFAOYSA-N 253.301 3.092 0 50 CGAA O=C(O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 109821 MSLLYIWIWOXVLZ-UHFFFAOYSA-N 299.713 3.342 0 50 CGAA Cc1ccc(NC(=O)NCc2cccnc2)cc1C 397087 MHAQDDLKYLYRJV-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CSc1ccc(NC(=O)NC2CCCC2)cc1 399267 TUFFKBNZMIOQCA-UHFFFAOYSA-N 250.367 3.473 0 50 CGAA CC(C)(C)Nc1nc(Cl)nc(NC2CCCC2)n1 439642 IRCFOWLTCIRCBA-UHFFFAOYSA-N 269.780 3.090 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)ncn3C)cc1 449999 ATTMNUYAJPMGEL-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA c1coc(C2=N[C@@H](c3ccco3)[C@H](c3ccco3)N2)c1 1693899 VWGVUCWHPBULRD-KBPBESRZSA-N 268.272 3.298 0 50 CGAA O=C(O)CSCc1ccc(Cl)cc1Cl 1732147 GWTAKOPAASARET-UHFFFAOYSA-N 251.134 3.311 0 50 CGAA CCCCc1ccc(NC(=S)N2CCC(O)CC2)cc1 2191050 ADCLQGYYHYQADR-UHFFFAOYSA-N 292.448 3.183 0 50 CGAA CC(=O)Oc1ccc(OC(C)=O)c(-c2ccccc2)c1 2516972 DZVDHXPXHBVBNZ-UHFFFAOYSA-N 270.284 3.204 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)c1cccc(OC)c1 2738155 DXYQHXNOIWTKMC-JTQLQIEISA-N 288.347 3.045 0 50 CGAA c1ccc(OCCCc2nc(-c3cccnc3)no2)cc1 2838934 YSCVJCOXGROLRZ-UHFFFAOYSA-N 281.315 3.143 0 50 CGAA COC(=O)c1ccccc1OC(=O)c1ccc(Cl)cc1 2981354 FJSLTUDAAFMXKX-UHFFFAOYSA-N 290.702 3.346 0 50 CGAA COc1ccc(-c2noc(-c3ccccc3)n2)cc1 6730559 URAICULCCURMGQ-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA CCCN(CCc1ccccc1)c1ncnc2oc(C)nc12 55256015 RPNKVWFYAKAOAD-UHFFFAOYSA-N 296.374 3.385 0 50 CGAA Cc1cc(C)nc(NCc2cn[nH]c2-c2cccs2)n1 67909430 JSMGHRBYFOSFRA-UHFFFAOYSA-N 285.376 3.157 0 50 CGAA CC[C@@H]1CCC[C@@H](CN(C)C[C@H]2CCN(C(C)=O)C2)C1 248495882 QNCYXFPQXKCOQV-BRWVUGGUSA-N 280.456 3.003 0 50 CGAA Cc1csc(Cc2nncn2[C@H](C)c2ccccc2)n1 67790552 ZSGBZEGVEOUOIJ-GFCCVEGCSA-N 284.388 3.243 0 50 CGAA COc1cccnc1-c1cccc(-c2cc[nH]n2)c1 20866032 PTVFGEFFUKAJFO-UHFFFAOYSA-N 251.289 3.147 0 50 CGAA c1ccc2c(c1)ccn2CCCn1ccnc1-c1ncc[nH]1 71524707 DYDZXYVWLSIQCX-UHFFFAOYSA-N 291.358 3.318 0 50 CGAA O=C(Nc1ccccc1-n1ccnc1)c1ncccc1Cl 431881904 KBSRNKWGUOAPQO-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA Cc1ccc(-c2nccn2[C@@H](Cc2ccccc2)C(=O)O)o1 71745357 REUPFLCXCSAZAP-AWEZNQCLSA-N 296.326 3.320 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)CCN1c1cccc(C(=O)O)n1 263403347 JUDGOGMIKZLSSJ-JSGCOSHPSA-N 282.343 3.162 0 50 CGAA COCCOc1ccc(-c2ccc(C(C)C)nn2)cc1 426580939 HKUKJTLUFSCVQG-UHFFFAOYSA-N 272.348 3.292 0 50 CGAA CC(=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2)C1 426492730 AULXAHUWJFSGJO-SFHVURJKSA-N 292.467 3.291 0 50 CGAA C[C@@H](NC(=O)C(C)(C)N1CCCC1)c1ccc2[nH]ccc2c1 426370895 BSGYKSKKXHKNOC-CYBMUJFWSA-N 299.418 3.220 0 50 CGAA COc1cccc([C@@H]2CCN2C(=O)c2ccnn2C(C)C)c1 426373574 GCVNGMAITYFCQT-HNNXBMFYSA-N 299.374 3.060 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC[C@@H]2c2cccnc2)on1 91503924 RDZUUPIVVCWFKD-OAHLLOKOSA-N 299.374 3.245 0 50 CGAA NC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCC1 95495540 JCQBZQLOPIVNEN-UHFFFAOYSA-N 258.148 3.291 0 50 CGAA CC(C)(C)OC(=O)Nc1cccnc1C(F)(F)F 238206726 NZOKDVJEDILFKX-UHFFFAOYSA-N 262.231 3.447 0 50 CGAA CN1CCC[C@H]1CCNC(=O)Nc1ccc(Cl)cc1F 95513273 WLSJNWDOPFVQDO-NSHDSACASA-N 299.777 3.085 0 50 CGAA CC[C@@H]1C[C@@H](C(=O)N(C)[C@@H](C)c2cccc(O)c2)CCO1 182611732 IDWALWANZRVWBU-DUVNUKRYSA-N 291.391 3.117 0 50 CGAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CN)O3)cc1 299784957 PWAGQRHYRNAFHT-AWEZNQCLSA-N 271.385 3.338 0 50 CGAA CCCc1nc(CNC(=O)c2cccn2C2CC2)cs1 299797078 PJPNFPXMZPQVNG-UHFFFAOYSA-N 289.404 3.162 0 50 CGAA CCO[C@@H](C)CN(C)C(=O)NC1(c2ccccc2C)CC1 584888371 GKKFMUXMMXKXKY-AWEZNQCLSA-N 290.407 3.051 0 50 CGAA CC(C)=CCNCC1(N2CCCCC2)CCCC1 952868956 CJRWEHWDOONOCC-UHFFFAOYSA-N 250.430 3.341 0 50 CGAA CC(C)=CCC[C@H](C)N[C@@H]1CCO[C@H](c2cncn2C)C1 275574703 OPUWFYDCGGSISK-UXLLHSPISA-N 291.439 3.365 0 50 CGAA Cc1nnc2ccc(N[C@H]3CCC[C@H]3C(C)(C)C)nn12 665751730 OUNOBIMHECHDPZ-NEPJUHHUSA-N 273.384 3.059 0 50 CGAA CCC(=O)N1CCC[C@@H]1c1nc(C(C)(C)C)co1 1615055345 KVCUSRXQDKUDID-SNVBAGLBSA-N 250.342 3.046 0 50 CGAA CCN(c1ccccc1C)S(=O)(=O)c1ccccc1 304812 WVVGFZGAZQFVMI-UHFFFAOYSA-N 275.373 3.210 0 50 CGAA C[C@@H](CC(=O)n1nnc2ccccc21)c1ccccc1 5880890 KXUNOBTVNZPACT-LBPRGKRZSA-N 265.316 3.265 0 50 CGAA O=C(Cn1nnc2ccccc21)c1ccc2ccccc2c1 5521314 YQNPCLJTLLWMAT-UHFFFAOYSA-N 287.322 3.467 0 50 CGAA C[C@H]1CCCCN1Cc1nc(Cc2ccccc2F)no1 12572830 IDCBTPKDZAEFSY-LBPRGKRZSA-N 289.354 3.174 0 50 CGAA C[C@H]1C(c2ccccc2)=[N+]([O-])[C@](C)(c2cccs2)N1O 15768204 KGTAFXKBQLSUQB-XHDPSFHLSA-N 288.372 3.014 0 50 CGAA Cc1ccccc1CS(=O)(=O)N[C@@H](C)c1ccccc1 16577085 DYOPSGGOTOBASW-AWEZNQCLSA-N 289.400 3.176 0 50 CGAA CN(C)CCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 19872357 BNTZQRQTCDFDIJ-UHFFFAOYSA-N 296.773 3.390 0 50 CGAA COc1ccc(O)cc1-c1nccn1-c1cnn(C(C)C)c1 1857681189 BSLKUPKNWKLJAQ-UHFFFAOYSA-N 298.346 3.031 0 50 CGAA COc1c(C)ccc(NC(=O)c2cnn3ccccc23)c1C 346757012 AEGONIZQGTUFJH-UHFFFAOYSA-N 295.342 3.212 0 50 CGAA COc1ccc2c(c1)C1(CC1)CN(Cc1c(C)noc1C)C2 377726185 RVHHZFDGVRAEJD-UHFFFAOYSA-N 298.386 3.347 0 50 CGAA c1ccc2c(c1)nc(NCc1ccon1)n2CC1CC1 902653880 SEXPTSPLLAFMSZ-UHFFFAOYSA-N 268.320 3.046 0 50 CGAA C=CC(=O)N(CC(C)C)[C@@H]1CCOc2ccccc21 1875382168 STTHEPDESVPRQM-CQSZACIVSA-N 259.349 3.181 0 50 CGAA CC1(C)CC2(C[C@@H]2NC(=O)N[C@H]2C[C@@H]2Cc2ccccc2)C1 1875405226 APQHJUHPCCEQEB-JYJNAYRXSA-N 298.430 3.496 0 50 CGAA OC1(CN2CC(Cc3ccccc3C(F)(F)F)C2)CCC1 1320149247 IOYUEKLPOVRVHW-UHFFFAOYSA-N 299.336 3.095 0 50 CGAA O=C(CCc1ccccc1)Nc1cccc2nsnc12 95123 WVSQTIOXWKOHTE-UHFFFAOYSA-N 283.356 3.263 0 50 CGAA Cc1ccccc1-c1nn2c(C(F)(F)F)nnc2s1 384948 WLUCZCZXYKRLSO-UHFFFAOYSA-N 284.266 3.180 0 50 CGAA COc1ccc([C@H](O)c2nccn2Cc2ccccc2)cc1 485925 UFOHASJMBQKXIV-KRWDZBQOSA-N 294.354 3.022 0 50 CGAA biogenic CC(=O)Nc1cccc(NC(=O)Nc2ccc(F)cc2)c1 612272 VQCNXAKRJWFAIH-UHFFFAOYSA-N 287.294 3.428 0 50 CGAA Clc1nc(Cl)c2ncn(Cc3ccccc3)c2n1 1671298 CUYCHULDTCBWLI-UHFFFAOYSA-N 279.130 3.181 0 50 CGAA Cc1nc(=NCCCc2ccccc2F)[nH]c(C)c1C 2356134343 JRDDENLMQDVBKA-UHFFFAOYSA-N 273.355 3.008 0 50 CGAA CCN1CCC(Nc2ccccc2SC)CC1 3683724 VDMPLMVLSMRFKN-UHFFFAOYSA-N 250.411 3.305 0 50 CGAA CCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1 4039273 PARZZEMXIWETSF-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA Cc1ccc(-c2noc([C@H](C)NC(=O)C(C)(C)C)n2)cc1 4998276 WBVRYUZVICNTDJ-NSHDSACASA-N 287.363 3.268 0 50 CGAA CCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21 6135675 CHQHXXJCILMULH-UHFFFAOYSA-N 299.418 3.295 0 50 CGAA Cc1ccccc1OCC(=O)N1CCCCCCC1 6699147 VGSSWHFVSUQSBB-UHFFFAOYSA-N 261.365 3.167 0 50 CGAA CC1=NN(C(=O)C2CCCCC2)[C@@](O)(c2ccccc2)C1 6704412 HHJJNVJBSMDKAX-KRWDZBQOSA-N 286.375 3.020 0 50 CGAA CC[C@H](C)NC(=O)Nc1ccc(Br)cc1 6741732 WPWFESCLCLMBSP-QMMMGPOBSA-N 271.158 3.369 0 50 CGAA Cc1cc(C)c(C)c(C(=O)N2[C@H]3CC[C@@H]2C[C@H](O)C3)c1C 102093732 SHXDUBLHWLXFNX-ZSHCYNCHSA-N 287.403 3.048 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CC[S@](=O)[C@@H]2CCO[C@H]2C)C1 245552836 QAKMCTLPQBRYNG-RWLZTCESSA-N 272.454 3.375 0 50 CGAA Clc1ccc(CNC[C@@H]2CCCN3CCCC[C@H]23)cn1 55326915 QAQPXANUEPPBBB-LSDHHAIUSA-N 293.842 3.089 0 50 CGAA Cc1cnccc1CN(C)Cc1nc(-c2ccccc2)no1 55099972 NDEIGPCLPKXADJ-UHFFFAOYSA-N 294.358 3.072 0 50 CGAA CCOC(=O)[C@@H](C(=O)N1CCCCCC1)C1CCCCC1 20149877 NTWIJKQZCCAMDC-OAHLLOKOSA-N 295.423 3.149 0 50 CGAA FC(F)(F)c1cccc(O[C@@]23CCCN(CC2)C3)c1 67604502 GLNVURPAXBFSKM-ZDUSSCGKSA-N 271.282 3.323 0 50 CGAA CN(C)[C@H](CN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccco1 248039292 VIDCGKSFWSDQJE-PHPOFCCKSA-N 288.435 3.297 0 50 CGAA Cc1ccc2nc([C@H]3CCCN3CC3CCOCC3)[nH]c2c1 20862607 PSHPIFMQIRHZBN-QGZVFWFLSA-N 299.418 3.435 0 50 CGAA CCO[C@@H](C)c1ccc(-c2cc(CO)ccn2)cc1 65461503 JWXDYCKTAZKQPW-LBPRGKRZSA-N 257.333 3.338 0 50 CGAA CC1(C)C[C@@H](c2nc(-c3cocn3)no2)c2ccccc2O1 351218058 JZTUDGLQLWPISF-LLVKDONJSA-N 297.314 3.418 0 50 CGAA COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O 91609 YAARSQMQXJKXBS-UHFFFAOYSA-N 294.310 3.032 0 50 CGAA Cc1ccccc1OCC(=O)n1cnc2ccccc21 54312 PQICLDUOXDQGKW-UHFFFAOYSA-N 266.300 3.064 0 50 CGAA Cc1noc(C2CC2)c1NC(=O)NOCc1ccccc1 129634063 PZUUKXKVHXRGPS-UHFFFAOYSA-N 287.319 3.114 0 50 CGAA CCCc1nnsc1C(=O)Nc1ccc2[nH]ccc2c1 36357643 XISDRRQSVCDFSA-UHFFFAOYSA-N 286.360 3.224 0 50 CGAA C[C@@H]1CCC[C@H](NC(=O)[C@](C)(c2ccccc2)N(C)C)C1 230118663 HLBKQWNHXCVNLD-HFTRVMKXSA-N 288.435 3.158 0 50 CGAA CNC(=O)N1CCC[C@H]1c1ccccc1C(F)(F)F 363385604 BIECJBXUQMLWAJ-NSHDSACASA-N 272.270 3.182 0 50 CGAA CSC1CCN(C(=O)CCc2cc(F)ccc2F)CC1 601691694 ITYKUOKGNUPCSZ-UHFFFAOYSA-N 299.386 3.251 0 50 CGAA O=Cc1cc(Br)c(Cl)c(Cl)c1O 40449961 HMWSDCXXDUYDTO-UHFFFAOYSA-N 269.909 3.274 0 50 CGAA Cc1nccc(N2C[C@@H](c3ccccc3)C(C)(C)C2)n1 135579119 PNWOBDCNKYXPIZ-HNNXBMFYSA-N 267.376 3.415 0 50 CGAA O[C@H](C[C@H]1CCCN1C[C@H]1CCCCO1)c1ccccc1 242191380 XFBWOKUIKLDXNF-KZNAEPCWSA-N 289.419 3.144 0 50 CGAA CSCCCNC(=O)N1CCc2ccc(F)cc2[C@H]1C 426414875 ZOBHACRIRMIPKU-LLVKDONJSA-N 296.411 3.208 0 50 CGAA CCc1noc(C)c1C(=O)N1CCCC[C@@H]1c1cccnc1 97732798 MWLWXKHCYVXOKP-OAHLLOKOSA-N 299.374 3.308 0 50 CGAA c1cc(-c2cc(C3CC3)ncn2)cc(-c2ccn[nH]2)c1 97553260 JNVSLLRKEYVYBK-UHFFFAOYSA-N 262.316 3.411 0 50 CGAA Cc1cnc(C(=O)NC[C@H]2CCC[C@H]2c2ccccc2)o1 296503033 YASKQXGLVGXOCT-CABCVRRESA-N 284.359 3.297 0 50 CGAA CSCC[C@H](C(=O)Nc1cccc(C)n1)n1cccc1 263587361 GANVONPKDASQCB-CYBMUJFWSA-N 289.404 3.124 0 50 CGAA O=C(O)Cc1cc(Cl)c(OC(F)F)cc1Cl 263623744 KIZFQYGGBCNVND-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA Cc1cc(C)cc(NC(=O)NCC23CCCN2CCC3)c1 299782375 SRWFPBOMZRLLMY-UHFFFAOYSA-N 287.407 3.053 0 50 CGAA CC[C@H](C(=O)NCc1cccc2ccccc12)N(C)CC 822555809 PBOCFELIUNYMOJ-QGZVFWFLSA-N 284.403 3.186 0 50 CGAA CCc1c(C)sc2ncnc(N(C)C[C@@H]3CCOC3)c12 670442516 PBZWUVXBGLPSMB-NSHDSACASA-N 291.420 3.035 0 50 CGAA CN(Cc1[nH]c2ccccc2c1Cl)C[C@H]1CCOC1 670473648 IBWGACSYSMPXLU-LLVKDONJSA-N 278.783 3.290 0 50 CGAA CN(Cc1cccc(O)c1Cl)CC1(CO)CCCC1 670472868 DLMKFGUZFRDYOL-UHFFFAOYSA-N 283.799 3.030 0 50 CGAA CCn1ccc(CN[C@@H](c2ccccc2)c2ccco2)n1 952969092 PKGGRHLOXUAGHF-KRWDZBQOSA-N 281.359 3.375 0 50 CGAA Cc1cc(C)c(NC(=O)c2ccccc2)c(C(=O)O)c1 16622424 YOHRRYMLWFQXTD-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA CC(C)(C)c1ccc(=O)n(Cc2ccc3ncccc3c2)n1 546020413 SBDVTPAUMYPYAI-UHFFFAOYSA-N 293.370 3.137 0 50 CGAA CC(C)(C)c1ccc2c(c1)CN(C(=O)c1cocn1)CC2 170593617 OXSMIPLRBSGGDH-UHFFFAOYSA-N 284.359 3.171 0 50 CGAA COCCCC(=O)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 170621269 REVMRPMUHJASAP-MGPQQGTHSA-N 254.370 3.315 0 50 CGAA O=C(c1ccco1)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1 1529126088 XIFNLYFGLWZUMZ-DLBZAZTESA-N 297.354 3.272 0 50 CGAA Cc1cc(=O)cc(O)n1Cc1cccc(-c2nccs2)c1 1547208929 KKEJEBDPHGNRCF-UHFFFAOYSA-N 298.367 3.034 0 50 CGAA Fc1cccc2nc(CNc3nc(C4CC4)ns3)[nH]c12 1652165983 RKEOQDBGGYZQPV-UHFFFAOYSA-N 289.339 3.043 0 50 CGAA Nc1nccc(Nc2ccc(-c3ccccc3)cc2)n1 5939365 VDBVAHGMPZZRNV-UHFFFAOYSA-N 262.316 3.469 0 50 CGAA O=C(NCCOc1ccccc1)c1ccc(Cl)cc1F 16063005 KXINSVUYVQBMSY-UHFFFAOYSA-N 293.725 3.288 0 50 CGAA CC(=O)NCc1ccc(-c2nc3ccc(C)cc3o2)cc1 16348582 SGMPPCUFIGWJNY-UHFFFAOYSA-N 280.327 3.439 0 50 CGAA COc1ccccc1CCNCc1ccccc1C 19720849 XMRDJUIXAMPDCX-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA CC1(C)CC[C@H](N2CCCN(Cc3ccccn3)CC2)C1 1857671618 LOQFAPODVJBNRZ-KRWDZBQOSA-N 287.451 3.168 0 50 CGAA COc1ccccc1[C@H](C)CC(=O)N[C@H]1CS[C@H](C)C1 408521423 TUCBVFNASKQUBF-JHJVBQTASA-N 293.432 3.199 0 50 CGAA Cc1noc(C)c1CNC[C@H]1CCO[C@@H]1c1ccccc1 328614906 AOHVHWOLSLGQHQ-NVXWUHKLSA-N 286.375 3.159 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2ccccc2C(=O)O)no1 846236096 NFFUHGOLEZGWCF-HNNXBMFYSA-N 286.331 3.018 0 50 CGAA COC(=O)c1cc(-n2cccc2)ccc1Br 1857778129 GIUDKRCZXUCQQT-UHFFFAOYSA-N 280.121 3.026 0 50 CGAA C[C@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1 1146644739 ZIZPDOYWELKVMC-JTQLQIEISA-N 298.367 3.332 0 50 CGAA CCC(=O)N1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C 952850575 ZJXDBFGSPKNTLV-CQSZACIVSA-N 288.391 3.033 0 50 CGAA C[C@H](O)CCCN[C@H]1CCCCC1=C(Cl)Cl 1875273806 LFCWGQDZMNGLCY-ONGXEEELSA-N 266.212 3.369 0 50 CGAA CCCCC1CCC(C(=O)NCC2CC(=O)C2)CC1 1875274475 BKSBVYBAEGYFLR-UHFFFAOYSA-N 265.397 3.078 0 50 CGAA c1cncc(-c2ccc(OC[C@@H]3C[N@@]3C3CCC3)cc2)c1 1875379304 PPWBZQFAIPFIEY-PXNSSMCTSA-N 280.371 3.364 0 50 CGAA O=C(C[C@@H]1CC=CCC1)Nc1ccc(Cl)nc1 929761027 LBPVISRGXWGPJG-SNVBAGLBSA-N 250.729 3.420 0 50 CGAA Brc1cnc2cccnc2c1Br 331052 WTEFORNOSKDABW-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA FC(F)c1nnc(N2CC[Si]3(CCCC3)CC2)o1 2325784315 SSTSGDAPCWTTLQ-UHFFFAOYSA-N 273.359 3.070 0 50 CGAA Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1O 33394 LTLMIWJDEMUFDE-UHFFFAOYSA-N 292.338 3.222 0 50 CGAA COc1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1 67258 WCNWGJXFJDMLIO-MRXNPFEDSA-N 285.368 3.474 0 50 CGAA Cc1cc(S(=O)(=O)Nc2ncccc2C)ccc1Cl 269433 URSUTKFRCUOBCN-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1N 279679 MXUDIJQELFVTIB-UHFFFAOYSA-N 266.348 3.435 0 50 CGAA O=C(NC(=S)Nc1ccccc1)C1CCCCC1 302230 WKYIJYGFABVHHL-UHFFFAOYSA-N 262.378 3.080 0 50 CGAA O=C(Nc1nccs1)c1csc2c1CCCC2 339873 SWXULQVATPAJON-UHFFFAOYSA-N 264.375 3.336 0 50 CGAA CCOc1ccc(NC(=S)NC2CCCC2)cc1 371434 JRAOVTXNCVALMR-UHFFFAOYSA-N 264.394 3.314 0 50 CGAA c1ccc2c(-c3ncnc4ccccc34)ncnc2c1 437315 NCIYXFGSHPYWGW-UHFFFAOYSA-N 258.284 3.240 0 50 CGAA Cc1ccc(F)c(NS(=O)(=O)c2ccc(F)cc2)c1 527827 QLQUVPZHPLKKSC-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA Fc1ccc(OCc2nc(-c3ccccc3)no2)cc1 1061129 GSZFZGUJTLWTQQ-UHFFFAOYSA-N 270.263 3.455 0 50 CGAA O=C(OCc1ccccc1F)c1cc2ccccc2oc1=O 1074700 GNIPOSUTJUUKAT-UHFFFAOYSA-N 298.269 3.289 0 50 CGAA COCCCCN1CC[C@H](c2ccccc2)CCC1=O 2356143929 CRYJGEFRKAKMIL-MRXNPFEDSA-N 275.392 3.209 0 50 CGAA COc1ccccc1-c1noc(-c2ccccc2)n1 2882071 QCTWQSIGJANDRV-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA Cc1cc(C)c(OCCOCCN2CCCCC2)c(C)c1 2896334 KHYVGYGIVJUJTR-UHFFFAOYSA-N 291.435 3.493 0 50 CGAA O=C(Nc1ccc(Br)c(Cl)c1)C1CC1 2999725 VDEQHBQWIDGHIN-UHFFFAOYSA-N 274.545 3.451 0 50 CGAA COc1ccc([C@H]2O[C@@H]2C(=O)O)cc1Oc1ccccc1 4831035 TZIYJBGYEOQLPT-CABCVRRESA-N 286.283 3.012 0 50 CGAA COc1ccc(OC(=O)[C@H](C)Oc2ccccc2F)cc1 4907279 BURZPENYDFRWAP-NSHDSACASA-N 290.290 3.207 0 50 CGAA COc1ccc(NC(=O)NCc2ccc(F)cc2)cc1 6742007 NNONLZXOULZDBY-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA Cc1ccc(CC(=O)NCc2ccccc2C)cc1 8053050 RJVWWYOQMOZXSI-UHFFFAOYSA-N 253.345 3.162 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCC[C@@H](C)C1 10541767 FNLQJTGJXJFIBR-NEPJUHHUSA-N 281.783 3.366 0 50 CGAA COc1ccc(CCCNC(=O)c2ccc(F)cc2)cc1 10542243 UVEOUTRGUWNXDX-UHFFFAOYSA-N 287.334 3.197 0 50 CGAA CC(=O)N[C@]1(C)CC[C@@]2(C)C[C@@]1(C)C(C)=NC2(C)C 105901053 WVGZKGBOQHPLTR-HRCADAONSA-N 264.413 3.331 0 50 CGAA C[C@@H]1[C@@H](O)CC[C@@]1(C(=O)Nc1ccccc1)c1ccccc1 22034293 BUEPBOCDTKDMQA-LJHODMEESA-N 295.382 3.354 0 50 CGAA CCCCC(=O)Nc1ccccc1-c1nc(C)no1 22463066 FLLFIQBHHNEYNP-UHFFFAOYSA-N 259.309 3.174 0 50 CGAA Cc1noc2nc(C3CC3)cc(C(=O)Nc3ccncc3)c12 28846457 SLHCHDJIMWFYHA-UHFFFAOYSA-N 294.314 3.056 0 50 CGAA Cc1cc2cccc(NCc3cnc(C)n3C)c2o1 32519393 CINXHVJNEWJGGE-UHFFFAOYSA-N 255.321 3.395 0 50 CGAA CCc1nc(-c2ccccc2Br)no1 38537215 NBXMWJPFQWSYPR-UHFFFAOYSA-N 253.099 3.062 0 50 CGAA in-vitro CN(C(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)C1CCC1 242001078 VCTXXYVBXYPVRL-QPGZIWCOSA-N 262.397 3.005 0 50 CGAA Cc1ccc(OC(C)(C)c2nc([C@@H]3CCOC3)no2)cc1 96151469 ZANQIOFWMPQVGC-GFCCVEGCSA-N 288.347 3.196 0 50 CGAA CNC(=O)Nc1ccc(-c2cccc([C@@H](C)O)c2)cc1 96153726 GHWLURZMTWGRGX-LLVKDONJSA-N 270.332 3.158 0 50 CGAA C[C@@H]1c2cc(F)ccc2CCN1Cc1cncn1C1CC1 240228100 KGAPUBALJLTAML-GFCCVEGCSA-N 285.366 3.476 0 50 CGAA COCCCC1CCN(CC[C@@H]2CC2(F)F)CC1 824385260 YTWZWSLUVRKXKR-CYBMUJFWSA-N 261.356 3.170 0 50 CGAA O=C(NC1(c2cc(F)cc(F)c2)CC1)C1CC=CC1 584889098 QDHKALFWSMAHQA-UHFFFAOYSA-N 263.287 3.036 0 50 CGAA CC(C)[C@@H]1CCCN(C(=O)c2cccc3c2CCC3=O)C1 670452003 ZTZHKPKUCRFWMB-CYBMUJFWSA-N 285.387 3.324 0 50 CGAA CC1(C)C[C@@H](O)CCN(c2ccc(-c3ccncc3)cn2)C1 863949173 PZWLISXWWAVUHD-INIZCTEOSA-N 297.402 3.131 0 50 CGAA CC(C)CN(Cc1ccccn1)c1ncnc2scnc12 1352076926 BSXCYFFZKQSIDC-UHFFFAOYSA-N 299.403 3.144 0 50 CGAA Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)c(F)c1 65353996 PWFBHNCNUKWHQJ-UHFFFAOYSA-N 274.247 3.198 0 50 CGAA in-vitro C[C@H](NC(=O)c1cncc(Cl)c1)c1ccc(Cl)cn1 1556224704 IWMRUHDOJWSFQC-QMMMGPOBSA-N 296.157 3.274 0 50 CGAA COC1CCC(N[C@H](C)[C@H](c2ccccc2)N(C)C)CC1 186319606 WYDAWIFFOIEGQB-AGERRDQYSA-N 290.451 3.225 0 50 CGAA Cc1cccc2c1CN(C(=O)[C@@H](C)c1c(C)n[nH]c1C)CC2 277722673 ZKXGJDQFJNITCD-LBPRGKRZSA-N 297.402 3.023 0 50 CGAA CC(C)[C@@H](C(=O)O[C@@H](C)C1CCCCC1)N1CCCC1=O 170626565 CYYDTCAMZIGLHR-BBRMVZONSA-N 295.423 3.145 0 50 CGAA Cc1noc2ncnc(NC[C@@H]3CCc4ccccc43)c12 192453139 GOOHVZRWUJKSSB-LBPRGKRZSA-N 280.331 3.068 0 50 CGAA Cc1nccc(N2[C@H]3CC[C@H]2CC(Oc2ccccc2)C3)n1 585098849 ISELLPAOVNJTNR-GJZGRUSLSA-N 295.386 3.364 0 50 CGAA CCCC[C@H]1CN(c2noc(CCC)n2)C[C@@H](C2CC2)O1 1616077931 JUUWATGXJFYDEI-KBPBESRZSA-N 293.411 3.196 0 50 CGAA C[C@H]1CN=C(NCc2ccccc2)N1Cc1ccccc1 1775993688 HQFBUKIGOGCHPL-HNNXBMFYSA-N 279.387 3.037 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1F 1077621 HTWUSTOMSPCPGY-UWVGGRQHSA-N 299.729 3.309 0 50 CGAA COc1ccc(OC)c(NC(=O)/C=C/c2cccs2)c1 475717 ORAHBNSTCGPFJQ-SOFGYWHQSA-N 289.356 3.417 0 50 CGAA Cc1ccc2c(c1)c(CO)cn2C(=O)OC(C)(C)C 2563731 NFRWGWHICKSQAZ-UHFFFAOYSA-N 261.321 3.225 0 50 CGAA in-vitro O[C@H]1C[C@@H]2CN(Cc3c(Cl)cccc3Cl)C[C@@H]2C1 1775982700 OAACCAOKWVSZHP-URLYPYJESA-N 286.202 3.196 0 50 CGAA CC(C)(C)c1cc(NC(=O)Cc2ccccc2)no1 12381597 JVGRJOPBQRMGPR-UHFFFAOYSA-N 258.321 3.153 0 50 CGAA Cc1ccc(C)c([C@@H](NC(=O)C2CC2)c2cccnc2)c1 15839877 ZMMONYXKSYGPOT-KRWDZBQOSA-N 280.371 3.314 0 50 CGAA COc1ccccc1NC(=O)c1ccc(C)c(NC(C)=O)c1 16651518 QJESHONKPAHTNT-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA CCOc1c(/C=C2/SC(=S)N=C2O)cccc1OC 17023786 LXMUIZLLTWJBNZ-JXMROGBWSA-N 295.385 3.423 0 50 CGAA Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1 17198505 NZHOORHOKCUQIY-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(-c2cccc(CC(=O)O)c2)cc1 1857720369 QOHKFVKCAACZHD-LBPRGKRZSA-N 297.354 3.178 0 50 CGAA CN1CCC(NC(c2ccccc2)c2ccccc2)CC1 3683592 KJKXPXOMQVTDGR-UHFFFAOYSA-N 280.415 3.460 0 50 CGAA CC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O 6493011 OHXGQKUKLUTMKX-UHFFFAOYSA-N 285.343 3.043 0 50 CGAA O=C(O)c1cccc(-c2cccc([C@H](O)C(F)(F)F)n2)c1 844206146 WXKBMIKTQYURNY-LBPRGKRZSA-N 297.232 3.043 0 50 CGAA Cc1occc1C(=O)N1C[C@@H](N(C)C)CCc2ccccc21 857933391 YLKSBRBQHVKNIV-HNNXBMFYSA-N 298.386 3.111 0 50 CGAA Cc1cnn(C[C@@H](C)N[C@H](C)c2ccc(C(F)F)nc2)c1 888101220 UTRWPNDKDDEURR-VXGBXAGGSA-N 294.349 3.263 0 50 CGAA CC[C@H]1CCCN(Cc2nnc(-c3ccco3)o2)CC1 172250275 WKNVZQPHWOGYFH-LBPRGKRZSA-N 275.352 3.342 0 50 CGAA CC1(C)COc2ccc(-c3csnc3C(=O)O)cc21 404810216 XQKBQPQOECIURD-UHFFFAOYSA-N 275.329 3.178 0 50 CGAA O=C(Nc1ccccc1Cl)N1CCC(C2(O)CC2)CC1 649929645 YYPRRJMOTPTRNQ-UHFFFAOYSA-N 294.782 3.109 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@H]1CC2CCC1CC2 386758018 GLYISCVUQHYVCK-CBINBANVSA-N 264.756 3.500 0 50 CGAA C[C@H](NC1CSCCSC1)c1cccs1 952962538 CGNDJUZBVDJVKS-VIFPVBQESA-N 259.465 3.247 0 50 CGAA CC(C)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 360009 DGJQGYRIANLNHI-UHFFFAOYSA-N 296.370 3.462 0 50 CGAA c1ccc2c(c1)CCCN(c1nnc(C3CCC3)o1)C2 2100539409 HJSSUZYZEOXXEV-UHFFFAOYSA-N 269.348 3.290 0 50 CGAA Cc1ccc(C)c(NC(=O)C[C@H](C)[C@H]2CCCO2)c1 35484 BWFIYWQDWXHQQB-DZGCQCFKSA-N 261.365 3.447 0 50 CGAA CCOC(=O)c1c(N)sc(-c2ccccc2)c1C 37360 FXPVOLWQNNGFHA-UHFFFAOYSA-N 261.346 3.482 0 50 CGAA CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 87774 RGKWDQVWCBJFAW-UHFFFAOYSA-N 283.780 3.055 0 50 CGAA O=c1c(Nc2ccccc2)nsnc1Nc1ccccc1 173503 JZJPXNQUSUATHM-UHFFFAOYSA-N 296.355 3.386 0 50 CGAA Cc1cc2c(cc1C)N(Cc1ccccc1)C1=NCCN12 229342 UTQOFZZHWIDXBK-UHFFFAOYSA-N 277.371 3.500 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1cccc(F)c1 255477 WRPWTEMTNYBGPY-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA O=c1oc2ccccc2c2c1ncn2-c1ccccc1 272779 XFCLFMIGIKTGFN-UHFFFAOYSA-N 262.268 3.132 0 50 CGAA CC(C)(C)c1cc(S(N)(=O)=O)cc(C(C)(C)C)c1F 284483 IQOXEJDURLVQHA-UHFFFAOYSA-N 287.400 3.068 0 50 CGAA CC(=O)c1cccc(NC(=S)NCc2cccs2)c1 612153 OTIGYMGRNHEWHK-UHFFFAOYSA-N 290.413 3.437 0 50 CGAA Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1 1066033 HRZWFUSBIRRZMV-UHFFFAOYSA-N 252.321 3.025 0 50 CGAA Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1C 2747143 IHEMMMHNVQJENR-UHFFFAOYSA-N 257.308 3.373 0 50 CGAA O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1 2960168 KUTMHRZIBQMRFY-UHFFFAOYSA-N 272.300 3.279 0 50 CGAA biogenic C[C@H]1CCCCN1C[C@H]1CCCN(C2CCC2)C1 245616218 MRFJFBMVMXMZCK-LSDHHAIUSA-N 250.430 3.125 0 50 CGAA COc1ccc(CNC[C@@H](O)c2ccccc2)cc1Cl 20928037 RGEKSGSRGHLZBH-OAHLLOKOSA-N 291.778 3.172 0 50 CGAA Cc1ccc(CNCc2ccc(C(=O)O)cc2)s1 4488555 MQAASKYPOQEOII-UHFFFAOYSA-N 261.346 3.045 0 50 CGAA Fc1ccc(C[C@@H]2CN(C3CCCC3)CCO2)cc1 20993466 DPTVIKKQOQCWOX-MRXNPFEDSA-N 263.356 3.012 0 50 CGAA COc1ccc(-c2c[nH]c(C)n2)c(-n2nc(C)cc2C)c1 65371449 MASPVBJRQAKKTK-UHFFFAOYSA-N 282.347 3.196 0 50 CGAA CC(C)[C@@H](CNC(=O)C1CC(C)(C)C1)c1cccnc1 354019467 YQKKNBQCEMIPBB-OAHLLOKOSA-N 274.408 3.374 0 50 CGAA CCn1nc(C)c(NC(=O)c2ccc(Cl)cc2)c1C 356061 RYIHQSMSVIAQKB-UHFFFAOYSA-N 277.755 3.426 0 50 CGAA O=C(Cc1c(F)cccc1Cl)NCC[C@@H]1CCCCO1 181526772 CMJKDMAFQPLVAV-NSHDSACASA-N 299.773 3.097 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cc(C)oc2C)c1 2761479 IBOSLTAVAUCLKC-UHFFFAOYSA-N 257.289 3.351 0 50 CGAA CC(C)c1cccc(Oc2nccn3cnnc23)c1 356470495 HKUQMPYBDRRAQS-UHFFFAOYSA-N 254.293 3.040 0 50 CGAA Clc1cccc(Cl)c1CNCCCn1ccnc1 34778557 DFFBDKPLZXZHQZ-UHFFFAOYSA-N 284.190 3.370 0 50 CGAA O=C(O)[C@@H]1C[C@]12CCCc1ccc(Br)cc12 257867681 AGOSLVFYJGUROH-AAEUAGOBSA-N 281.149 3.128 0 50 CGAA c1ccc(-c2csc(CN3CCSCC3)n2)cc1 126196422 HWHFACNQRWUJGG-UHFFFAOYSA-N 276.430 3.359 0 50 CGAA Cc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1C 36398774 XDHQBIZRSSEWNK-BBWFWOEESA-N 291.435 3.306 0 50 CGAA Cc1cc(NC(=O)[C@@H]2O[C@H](C)C[C@@H]2C)c(C)c(C)c1O 282663130 GZEOJSLRJGJHKL-FEUHOPSXSA-N 277.364 3.069 0 50 CGAA O=C(NCC1CC1)c1cnc(-c2ccsc2)s1 171795130 QRMMRXPCPSCOEN-UHFFFAOYSA-N 264.375 3.011 0 50 CGAA COc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1 49478729 WAHZSIBAJJNUBF-UHFFFAOYSA-N 290.363 3.244 0 50 CGAA CCOCC(=O)Nc1nc(C)sc1-c1ccccc1 240551514 GUHDRQDNYZFFIK-UHFFFAOYSA-N 276.361 3.094 0 50 CGAA CC[C@@H]1CCCN(c2nc3cccc(F)c3n2C)C1 242164692 WXBMKLNFNPJVAS-LLVKDONJSA-N 261.344 3.339 0 50 CGAA CCO[C@H](C)c1ccc(-c2cc(OC)nc(OC)n2)cc1 426538277 CGPZUMUKVRALPR-LLVKDONJSA-N 288.347 3.258 0 50 CGAA C[C@@H](C(=O)NCCCSC1CCCCC1)n1ccnc1 426596418 ASKNKMQNGUTPDK-ZDUSSCGKSA-N 295.452 3.016 0 50 CGAA COCCN(Cc1ccccc1Cl)C(=O)[C@@H]1CC12CC2 426551330 PVIBDJBYBFJZPA-ZDUSSCGKSA-N 293.794 3.115 0 50 CGAA Cc1ccc(CCNc2nccc(-c3cccnc3)n2)o1 96133620 KBUVBIVSPJVMMI-UHFFFAOYSA-N 280.331 3.095 0 50 CGAA NC(=O)c1c(F)cccc1CCCCOc1ccccc1 91487163 FPARFKIFJJYYGN-UHFFFAOYSA-N 287.334 3.326 0 50 CGAA CC(C)c1noc([C@H](C)N2C[C@@H]3CC=CC[C@H]3C2)n1 257365613 YWJGGVQKLNIVAZ-AVGNSLFASA-N 261.369 3.152 0 50 CGAA Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(N)=O 255187669 GAVLUEXZAVGRQQ-UHFFFAOYSA-N 285.221 3.253 0 50 CGAA Cc1cnc([C@H](C)NC(=O)c2cc(Cl)ccc2C)[nH]1 534673620 JZVGZVNQVHIWEP-JTQLQIEISA-N 277.755 3.171 0 50 CGAA CCCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 41390138 HYCQGTNXEHKDLQ-UHFFFAOYSA-N 269.385 3.393 0 50 CGAA in-vitro Cc1ccsc1C(=O)Nc1cnn(-c2ccccc2)c1 303078875 ZYQYSMKIUKGXEX-UHFFFAOYSA-N 283.356 3.495 0 50 CGAA COc1ccc([C@H](NCc2ncccc2O)C(C)C)cc1 408516872 IFFYSLBKRCIDFL-QGZVFWFLSA-N 286.375 3.283 0 50 CGAA COc1cnc(-c2noc([C@@H]3C[C@H]3CC(C)(C)C)n2)cn1 632157312 LHRRNHNFKOEFEK-VHSXEESVSA-N 288.351 3.075 0 50 CGAA O=C(Cc1cc(Cl)cc(Cl)c1)Nc1nncs1 168125538 MLSLIFWBFZHJME-UHFFFAOYSA-N 288.159 3.026 0 50 CGAA Cc1nnsc1C(=O)N1CC2(CCCC2)c2ccccc21 170606253 MCQBIZVWLHNIOR-UHFFFAOYSA-N 299.399 3.319 0 50 CGAA CC1(C)N[C@H](c2ccccc2F)N(c2ccccc2)C1=O 639423805 IGOJPMUSEBEFAG-HNNXBMFYSA-N 284.334 3.239 0 50 CGAA CCOC1CCN(C(=O)CCCc2ccccc2)CC1 194582383 QONIJNCESVLOLV-UHFFFAOYSA-N 275.392 3.037 0 50 CGAA CC(C)(C)c1ccc(CSc2nccc(=O)[nH]2)cc1 958935 VZFLSRZXNFSHAH-UHFFFAOYSA-N 274.389 3.360 0 50 CGAA CCOC(=O)c1ccc(OCc2ccccc2)cc1 76210 UMOKJIWMQFEFJE-UHFFFAOYSA-N 256.301 3.442 0 50 CGAA in-vitro CCSc1cccnc1C(=O)NCCSC(C)C 451730745 BTOFZKGRINUCHT-UHFFFAOYSA-N 284.450 3.065 0 50 CGAA C[C@H]1C[C@@H](C)CN(CCOc2ccc(F)cc2)C1 4912939 FAGAYSIDJCCGET-BETUJISGSA-N 251.345 3.182 0 50 CGAA CCOC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1 12647777 PAWVWSJNXBGMBO-UHFFFAOYSA-N 286.114 3.424 0 50 CGAA in-vitro CCOc1c(N)cc(Cl)cc1Br 12505265 MDEFOEROVTUFGV-UHFFFAOYSA-N 250.523 3.083 0 50 CGAA Cc1cccc(CS(=O)(=O)N[C@@H](C)c2ccccc2)c1 16577188 RXBPIKJNEZJOMV-AWEZNQCLSA-N 289.400 3.176 0 50 CGAA C[C@H]1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)C[C@H](C)O1 16605787 GGJCDMNKTZVWDH-ZAOZSLGCSA-N 291.435 3.229 0 50 CGAA CCC[C@@H](C)NC(=O)c1sc(-c2cccnc2)nc1C 16651474 COZCCQREIHZFGN-SNVBAGLBSA-N 289.404 3.432 0 50 CGAA Cc1cccc(C(=O)OC[C@H]2CCCN3CCCC[C@@H]23)c1 16662531 VWZYVUSISCBLJJ-SJORKVTESA-N 287.403 3.416 0 50 CGAA COc1ccc(C=NNc2ccccc2)cc1OC 17325784 YQNSBWJQNNQCMO-UHFFFAOYSA-N 256.305 3.150 0 50 CGAA CCn1nc(Oc2ccc3sc(C)nc3c2)nc1C 1857693366 TYLXYIAMYZTPLO-UHFFFAOYSA-N 274.349 3.317 0 50 CGAA COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1 123356 OCKZEEGZDCPPML-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic CCOc1cc(C=O)ccc1OC(=O)c1ccccc1F 313228 CXLQFXRGFFMKNP-UHFFFAOYSA-N 288.274 3.256 0 50 CGAA COC(=O)c1cc(Cl)c(Br)c(Cl)c1N 1875389518 RBPRDISXOLNGIU-UHFFFAOYSA-N 298.951 3.125 0 50 CGAA c1ccc2c(c1)[C@@H]1CC[C@H]2CN1c1ncnc2[nH]ccc12 882994266 YIGUTABEQZKQQS-NHYWBVRUSA-N 276.343 3.397 0 50 CGAA Fc1ccc(CNc2n[nH]c(-c3ccccc3)n2)cc1 1775985443 DWJLAHUBLVYQET-UHFFFAOYSA-N 268.295 3.223 0 50 CGAA CC(C)c1nccc(NCCCc2ccccn2)n1 178840750 JECVDMNPFKJWSS-UHFFFAOYSA-N 256.353 3.040 0 50 CGAA O=C(Nc1snc2ncccc12)[C@@H]1CC[C@H]2C[C@H]2CC1 2325767647 KUVCQPAAYHQGSI-JGPRNRPPSA-N 287.388 3.456 0 50 CGAA CC[C@H](Sc1ncnc2sc(C)c(C)c12)C(=O)OC 84925 OOUKYFUUFDBBHO-VIFPVBQESA-N 296.417 3.352 0 50 CGAA COC(=O)c1c(NC(=O)c2cccs2)sc(C)c1C 173368 BDFWXHIKQNYOID-UHFFFAOYSA-N 295.385 3.465 0 50 CGAA CCc1cccc(OCCn2cnc3ccccc3c2=O)c1 311290 TXVOCHFLRMGKOK-UHFFFAOYSA-N 294.354 3.038 0 50 CGAA O=C1C=C(Nc2ccccc2)C(=O)N1c1ccccc1Cl 434294 XJZSSGMBLWFOFC-UHFFFAOYSA-N 298.729 3.209 0 50 CGAA COc1ccccc1NS(=O)(=O)c1cccc(Cl)c1 465363 KVRQIHUYLPXKTH-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA CC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N 547493 VJJDGWOKEZSPBC-UHFFFAOYSA-N 274.267 3.408 0 50 CGAA CC(=O)c1ccc(NC(=S)Nc2cccc(O)c2)cc1 2629385 HELLQCNAGUUOMY-UHFFFAOYSA-N 286.356 3.404 0 50 CGAA CC[C@]1(O)CCC[C@H]2CN(c3cnc4ccccc4n3)C[C@H]21 2356162774 JUWQYRILQNLBCJ-IYOUNJFTSA-N 297.402 3.007 0 50 CGAA Cc1cc(C)c(C)c(OCCOCCN2CCCC2)c1 2896792 MQERGFIBHRXSPT-UHFFFAOYSA-N 277.408 3.103 0 50 CGAA CO[C@H]1CCCC[C@H]1NCCc1cccc(Cl)c1 292768 IKKFMIKMRRQBEN-CABCVRRESA-N 267.800 3.430 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 4740602 WOUFEJGKRJPASZ-STQMWFEESA-N 288.391 3.153 0 50 CGAA O=C(NCCc1ccccc1)Nc1ccc(F)cc1 6579475 MZCKUYZBWSZZBY-UHFFFAOYSA-N 258.296 3.190 0 50 CGAA Cc1ccc(NC(=O)NCc2ccncc2)cc1C 6714213 HGXHLUJILYSEQB-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA COc1ccc(NC(=O)CC(C)(C)C)cc1OC 7969171 GQSPRWSOLSTTCK-UHFFFAOYSA-N 251.326 3.079 0 50 CGAA COC1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1 225798036 CASVIACTTCXYGI-UHFFFAOYSA-N 294.704 3.369 0 50 CGAA O=C(NCc1ccco1)c1ccc(CN2CCCCC2)cc1 9114224 BIUGUBACHIKOJR-UHFFFAOYSA-N 298.386 3.196 0 50 CGAA CC(C)CN(Cc1ccccn1)C(=O)c1ccsc1 55413972 ZGOIMRZMVIXAQX-UHFFFAOYSA-N 274.389 3.442 0 50 CGAA C[C@H]1c2cccn2CCN1Cc1ccc(-c2cc[nH]n2)o1 67908147 VRFLSQSSSLGGRU-LBPRGKRZSA-N 282.347 3.048 0 50 CGAA CCCc1nccn1-c1ccc(C(=O)Nc2cccnc2)o1 65405469 MPFLEQOMAVWRHE-UHFFFAOYSA-N 296.330 3.065 0 50 CGAA N=C(N)SCCOC(c1ccccc1)c1ccccc1 30009023 WYWXPHPMDBULCJ-UHFFFAOYSA-N 286.400 3.419 0 50 CGAA COc1ccc(OCCC(=O)c2ccccc2)cc1 208388 WDYAARWMLWHQLB-UHFFFAOYSA-N 256.301 3.347 0 50 CGAA COC(=O)c1cc(C)sc1NC(=O)c1cccc(F)c1 1002268 SBXUDVZFVZSGLJ-UHFFFAOYSA-N 293.319 3.235 0 50 CGAA CN(Cc1csc(-c2ccsc2)n1)c1ccn(C)n1 328591162 AIXSFZDQQKHADJ-UHFFFAOYSA-N 290.417 3.242 0 50 CGAA Cc1ccc(CN2C(=O)CCc3cc(C(=O)O)ccc32)cc1 32918874 MTPBQYOSFCPTSM-UHFFFAOYSA-N 295.338 3.173 0 50 CGAA CC(=O)c1cc(CN2CCO[C@@H]3CCCC[C@H]32)cs1 215495571 JMZRCGOJVSQGDS-ZIAGYGMSSA-N 279.405 3.094 0 50 CGAA O=C(N[C@@H]1CC=CCC1)c1cc(F)c(F)cc1Cl 172479343 RTKZSBZLFAPIIR-MRVPVSSYSA-N 271.694 3.457 0 50 CGAA Cc1cc([C@H](C)NCc2cccc(Cn3cccn3)c2)no1 284238615 UYJUCCOEIYAVQN-AWEZNQCLSA-N 296.374 3.079 0 50 CGAA O=C(OCC(F)(F)C(F)F)c1cc(Cl)c(Cl)[nH]1 174493498 YYIPUSOSENMVQT-UHFFFAOYSA-N 294.031 3.379 0 50 CGAA Clc1ccccc1Cc1cnc([C@@H]2CCCNC2)o1 96032180 HGZUKNZHCSZNBV-GFCCVEGCSA-N 276.767 3.386 0 50 CGAA Cc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 271259560 JFURAVJKPICIEV-BRPSZJMVSA-N 269.295 3.030 0 50 CGAA C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(C(F)(F)F)cc1 822468669 JOYCNFBWUJBJSY-WFASDCNBSA-N 298.352 3.374 0 50 CGAA C[C@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)N(C=O)c1ccccc1)C21CC1 584904457 KENDNWOXFGYWMR-LCGIIJARSA-N 281.355 3.024 0 50 CGAA O=C(Nc1ccncc1)c1ncoc1-c1ccc(F)cc1 185331612 HGFPEXWMLLCRJG-UHFFFAOYSA-N 283.262 3.128 0 50 CGAA CCn1c(C)cc2cc(NC(=O)c3ccon3)ccc21 952985992 CLBRYPFWLZHJMQ-UHFFFAOYSA-N 269.304 3.210 0 50 CGAA c1cc(C2CCCC2)sc1CN1C[C@H]2CCN[C@H]2C1 1565529717 AKAVLFKKHBDVIP-HIFRSBDPSA-N 276.449 3.199 0 50 CGAA CN(Cc1cccc2cnccc12)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 1565528351 OSTXKVKJOROAPH-IYOUNJFTSA-N 292.382 3.405 0 50 CGAA Cc1ccc(CCNCc2ccc(Br)o2)cn1 190996552 ZKEZCYZIAFOLMX-UHFFFAOYSA-N 295.180 3.078 0 50 CGAA O=C1CCCc2c(cccc2-c2cccc(C(=O)O)c2)N1 582910086 HWFRLUKAPURMPD-UHFFFAOYSA-N 281.311 3.327 0 50 CGAA COc1ccc(CNC(=O)Nc2cccc(C)c2)cc1 171471 DHASKCBVRXLZPV-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA COc1ccc([C@H]2C[C@@H](c3ccco3)n3ncnc3N2)cc1 13131726 DXZRTRXSCVWZSL-KGLIPLIRSA-N 296.330 3.026 0 50 CGAA aggregator C[C@@H](NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1 13659254 BRQMAAYTTNWYKP-GFCCVEGCSA-N 292.338 3.019 0 50 CGAA CCc1ccc(OC[C@H](O)CN[C@@H](C)c2ccccc2)cc1 15724232 YPZWNJUKRILYCT-MAUKXSAKSA-N 299.414 3.340 0 50 CGAA O=C(Nc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12 16474918 BMCXHEIKVQITLK-UHFFFAOYSA-N 298.729 3.434 0 50 CGAA Cc1cc(N2CCC[C@H](CO)C2)nc2ccc(Cl)cc12 16671288 JNYHWHSVKGZXJS-LBPRGKRZSA-N 290.794 3.405 0 50 CGAA CC(C)(C)N1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)C1 142940240 ZHCVEFJHHJZOCR-OLZOCXBDSA-N 281.783 3.239 0 50 CGAA Cc1c(NC(=O)[C@H]2C[C@@H]2C2CC2)cnn1CCC(C)C 154950784 OMZCFEIPOBAJQB-KGLIPLIRSA-N 275.396 3.222 0 50 CGAA CC(C)=C1CC[C@@H](C)C[C@H]1NCC1([S@@](C)=O)CC1 863983903 MVRJFQXSWZMZOT-RVZJWNSFSA-N 269.454 3.012 0 50 CGAA CC1(C)CCc2nnc(-c3cc(Br)c[nH]3)n2C1 952879626 FYERXWFTZNBLQB-UHFFFAOYSA-N 295.184 3.008 0 50 CGAA Cc1cc2c(N[C@@H](C)C[S@@](C)=O)ccnc2cc1Cl 1875286731 CJGXYBUXLHRQJL-APBUJDDRSA-N 296.823 3.376 0 50 CGAA C[C@H](O)[C@H](C)CNc1ccc(C(F)(F)F)cc1F 1875360550 DJDGYEMKDKEMNK-SFYZADRCSA-N 265.250 3.273 0 50 CGAA CC(C)[C@@](C)(O)CNc1ccc2cc(Cl)cnc2n1 892467995 CCOUOBSVGHAPIS-AWEZNQCLSA-N 279.771 3.102 0 50 CGAA Cc1ccc(C)c(NC(=O)CSc2ccccn2)c1 52217 XRECRISABKSZMH-UHFFFAOYSA-N 272.373 3.429 0 50 CGAA O=C(N1CCNc2ccccc2C1)C1(c2ccccc2)CC1 2325818175 CNSGKXWQBMJFAV-UHFFFAOYSA-N 292.382 3.173 0 50 CGAA CCN(CC)C(=S)SCc1cn2ccsc2n1 40465 YCVZLTSYGYXTIF-UHFFFAOYSA-N 285.463 3.256 0 50 CGAA Cc1ccccc1OCC(=O)Nc1ccc(F)cc1F 138483 WJPHFDAMQGSZER-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA COc1cccc(N2CCN([C@H]3CCC[C@H](C)C3)CC2)c1 277026 HXEKKNXIQWDGBK-HOTGVXAUSA-N 288.435 3.396 0 50 CGAA O=C(Nc1ccccc1OC(F)F)c1ccco1 557735 JPWJSHFJVQATBR-UHFFFAOYSA-N 253.204 3.133 0 50 CGAA O=C(COc1ccc2c(c1)CCC2)NCc1ccccc1F 2658506 VHKCWJJLKDYZJA-UHFFFAOYSA-N 299.345 3.010 0 50 CGAA CCOC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1 2902839 PCZFHAFLPRKDSN-CMDGGOBGSA-N 285.299 3.108 0 50 CGAA O=C(NCc1ccccc1Cl)c1cccs1 3446277 VYAFLYUBYBVVSK-UHFFFAOYSA-N 251.738 3.332 0 50 CGAA O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCC1 3908248 NZMTXAIJNJWLJD-UHFFFAOYSA-N 276.723 3.231 0 50 CGAA COc1cc(C)ccc1OCCN1CCC[C@H](C)C1 4906885 DXLNDPHCUGPSFL-AWEZNQCLSA-N 263.381 3.114 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)Cc1ccccc1 6309420 ZKNXXDONDWRYIK-ZDUSSCGKSA-N 269.344 3.115 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)n2nc(C)c(Cl)c2C)c1 6698196 RYYDYKRSAGZMAK-UHFFFAOYSA-N 298.795 3.007 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc(OC(C)=O)c2)cc1 6744034 NKMQNDFXAIJCOA-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA COc1cccc(C(=O)Nc2ccc(NC(C)=O)c(C)c2)c1 10773827 OVJZSXHVUWNTEJ-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA CCCN(Cc1cccnc1)C(=O)c1ccccc1NC 55200327 WHHAXDORLZRHEJ-UHFFFAOYSA-N 283.375 3.176 0 50 CGAA CCc1nc(CN2C[C@H](c3ccc(F)cc3)C[C@H]2C)no1 246652241 ALFWXNZQQQGVIL-DGCLKSJQSA-N 289.354 3.149 0 50 CGAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)s1 248120821 KCKYRSKPPJTFQJ-WDEREUQCSA-N 298.839 3.100 0 50 CGAA COc1ccc(OC[C@@H]2C[C@H]3CC[C@H]2C3)c(C=O)c1 250368252 BDVVYNLCXPHIPT-OBJOEFQTSA-N 260.333 3.323 0 50 CGAA C[C@@]12CC3CC(OCCn4cnnc4)(C1)C[C@](C)(C3)C2 65470327 YDTRLAYBKSPGKD-IRHLINNNSA-N 275.396 3.044 0 50 CGAA Cc1ncccc1CN1CC(Cc2ccc(F)c(F)c2)C1 351714600 FDUCLGPBLDSJOX-UHFFFAOYSA-N 288.341 3.343 0 50 CGAA FC(F)(F)[C@@H]1CCCC[C@H]1NC[C@H]1CCC=CO1 251327595 OVMTXBDKVCLWTK-IJLUTSLNSA-N 263.303 3.390 0 50 CGAA O=C(c1cc(-c2ccccc2Cl)on1)N1CCCC1 815171 CAVPPTIDSYUOLB-UHFFFAOYSA-N 276.723 3.231 0 50 CGAA O=c1cc(-c2ccccc2)[nH]c2c(S)cccc12 1636762 RBUQLDTVPBGGCE-UHFFFAOYSA-N 253.326 3.484 0 50 CGAA Cc1cc(C)cc(-n2nc(C)c(CCC(=O)O)c2C)c1 35778432 XPBBKJNYLWHCMJ-UHFFFAOYSA-N 272.348 3.123 0 50 CGAA Nc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1 32501656 UTAGQADTYDMWCA-UHFFFAOYSA-N 270.723 3.374 0 50 CGAA Clc1ccnc2ccc(I)cc12 35270061 XPXHGYKMODLJBY-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA Cc1ccccc1[C@H]1CCCN1C(=O)CCc1ccnn1C 120284989 WDBXNFRJCOHUKJ-QGZVFWFLSA-N 297.402 3.025 0 50 CGAA Cc1cnc(NCc2ccc3[nH]c(C)c(C)c3c2)nc1N 71751937 QBLWJFAZOGKHRZ-UHFFFAOYSA-N 281.363 3.077 0 50 CGAA CN1CCC(CCNC(=O)Nc2cccc(Cl)c2)CC1 71385367 AEEKCPXDVWHEEE-UHFFFAOYSA-N 295.814 3.193 0 50 CGAA COC[C@H]1CCCN(C(=O)NCc2ccc(C)s2)CC1 457623501 GDHSEKIUMUBEOQ-ZDUSSCGKSA-N 296.436 3.015 0 50 CGAA Cc1occc1CNC(=O)[C@@H]1C[C@]12CCCc1ccccc12 608356185 LERRQRJTKBLVDO-HKUYNNGSSA-N 295.382 3.498 0 50 CGAA CCOC(=O)c1ccc(-c2ccc(N)c(C)c2)cc1 86005620 XTXGCWBIYAGCTK-UHFFFAOYSA-N 255.317 3.421 0 50 CGAA Cc1ncc(CN2CC[C@H](c3cccc(Cl)c3)C2)cn1 336477784 PJKBNFAZBKGCCI-HNNXBMFYSA-N 287.794 3.428 0 50 CGAA COc1ccc(F)cc1NC(=O)N(C)C1CCSCC1 95522116 ROXIOYGRGYELOU-UHFFFAOYSA-N 298.383 3.194 0 50 CGAA CC(C)=C[C@@H]1[C@@H](c2nnc([C@H]3CCOC3)o2)C1(C)C 299746391 XAQOVFCSGBTJBL-TUAOUCFPSA-N 262.353 3.279 0 50 CGAA FC(F)(F)c1cccc(CCN2CCc3n[nH]cc3C2)c1 628370902 MYNNTYCMHWIFOA-UHFFFAOYSA-N 295.308 3.029 0 50 CGAA CCO[C@H](CN1CCC=C(c2ccco2)C1)C1CC1 625418705 GCZLVWUKQLMKON-MRXNPFEDSA-N 261.365 3.184 0 50 CGAA Cc1cc(C)n2c(=O)c(C(C)C)c(Cl)nc2c1 725245649 WYWFSPIHXQJVAN-UHFFFAOYSA-N 250.729 3.088 0 50 CGAA C[C@H](NC(=O)c1cccc2c1OCCO2)C1=CCCCC1 820723367 KVOKNTNQMBCKAZ-LBPRGKRZSA-N 287.359 3.077 0 50 CGAA O=C(Nc1ccccc1OC[C@H]1CCCO1)C1CC=CC1 952965689 QZCRVIYEGUZAAE-CQSZACIVSA-N 287.359 3.149 0 50 CGAA CC(C)c1cc(CN(C)C2CCSCC2)on1 244594312 DKUIYSKBGSGRGC-UHFFFAOYSA-N 254.399 3.125 0 50 CGAA CCC[C@@H]1C[C@@H]1c1n[nH]c(COc2ccc(OC)cc2)n1 1565517139 CWYYIYOSRLMCMZ-RISCZKNCSA-N 287.363 3.296 0 50 CGAA C[C@H](N[C@H]1C[C@H]1Cc1ccccc1)c1cccc(CO)c1 272020360 VKSDPJIHRUQQMW-KYNGSXCRSA-N 281.399 3.461 0 50 CGAA Cc1ccc2oc(SCCCC(=O)N(C)C)nc2c1 188006893 VMHFRBLTTHMRBQ-UHFFFAOYSA-N 278.377 3.097 0 50 CGAA C[C@H]1C[C@H](C(=O)Nc2nc(O)c3ccccc3n2)CC[C@H]1C 580759994 BRJQQFGQZLJWMZ-GRYCIOLGSA-N 299.374 3.346 0 50 CGAA Cc1cc(NC(=O)c2ccc(C)n2C)nn1[C@@H](C)C1CC1 680227327 HCDMOMMPCIXJMK-LBPRGKRZSA-N 286.379 3.062 0 50 CGAA Cc1cnn(C2CCCC2)c1NC(=O)CSC(C)C 1529172489 IKSVQMJQNQGIRD-UHFFFAOYSA-N 281.425 3.387 0 50 CGAA O=C(/C=C/c1c(F)cccc1Cl)NCc1cccnc1 475153 VRXZCGSEEUNUPR-VOTSOKGWSA-N 290.725 3.204 0 50 CGAA CCn1c(S)nnc1[C@@H](C)Oc1cccc(C)c1 16990589 FJCHRBAMRPZFPB-SNVBAGLBSA-N 263.366 3.035 0 50 CGAA in-vitro CC(C)(C)c1cccc(OCCNC[C@H]2CCCO2)c1 4868759 SIWHVKSXNQVHSU-MRXNPFEDSA-N 277.408 3.132 0 50 CGAA Cc1cc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)on1 1775983485 MDDXFSMPTSQEEH-JYBOHDQNSA-N 270.336 3.090 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1 5419803 KZULWIHHNWYETK-UHFFFAOYSA-N 270.357 3.122 0 50 CGAA CCOc1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1 12137966 OGOJWVZWFYNWMM-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA O=C(COc1cccc(Cl)c1Cl)N1CCCCC1 16580739 SCNLWISPHQAKQW-UHFFFAOYSA-N 288.174 3.385 0 50 CGAA O=C(Nc1c[nH]c2ccccc12)c1cc(C(F)(F)F)n[nH]1 19835719 WVMKXDHEVMXKHB-UHFFFAOYSA-N 294.236 3.162 0 50 CGAA CCOC(=O)COc1cc(C)ccc1C(C)(C)C 80663 ZOFYFCGWRSNWRL-UHFFFAOYSA-N 250.338 3.234 0 50 CGAA O=C(CCc1ccccn1)N[C@@H]1CCCc2ccc(F)cc21 253431380 RKQBLSHVAYSMCC-QGZVFWFLSA-N 298.361 3.347 0 50 CGAA O=C1N[C@@H]2CCC[C@@H]2C1(c1ccccc1)c1ccccc1 1875321185 XNJQEWOCUDDVCL-DLBZAZTESA-N 277.367 3.271 0 50 CGAA CC[C@@]1(CO)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21 839 BKRBRZLECKMEBD-MSOLQXFVSA-N 284.403 3.250 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccc(OC)c1 227883 YEARKPBFYZZKLI-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA CCn1c(SC)nc2sc3c(c2c1=O)CCCC3 294947 VWPRFZLDFZHJLW-UHFFFAOYSA-N 280.418 3.079 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2)cc1C 320950 VVLHRHWDJMYYMI-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA COc1ccc(OC)c(NC(=O)NCc2ccccc2)c1 397285 AUGRRSKLMXZTAX-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA Cc1cc(S[C@H](C)C(=O)Nc2ccc(F)cc2)ncn1 1286605 YYAMKKSORKTZEH-SNVBAGLBSA-N 291.351 3.043 0 50 CGAA CC[C@@H](C)NC(=O)COc1ccc2ccccc2c1 2051897 RFXZACAMBVEVOA-GFCCVEGCSA-N 257.333 3.133 0 50 CGAA C[C@H]1CCCN(CCCOc2ccccc2F)C1 2823083 DSJJIGQIXGIFED-ZDUSSCGKSA-N 251.345 3.327 0 50 CGAA CCCCSC[C@@H](COC)OC(=O)c1ccccc1 2977914 ZHEGODAGCKMSJA-CQSZACIVSA-N 282.405 3.392 0 50 CGAA Cc1cnc(NC(=O)Cc2ccccc2Cl)s1 3555792 BJQVQUQQJMYVST-UHFFFAOYSA-N 266.753 3.286 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 6181990 VANSEDQBGJLTAN-UHFFFAOYSA-N 277.711 3.388 0 50 CGAA COc1ccccc1N1CCN(Cc2ccccc2C)CC1 55543041 SBCTUVNKYRUSPV-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1ccccc1Cl 100503178 LDOOWVILVJMIPB-UHFFFAOYSA-N 250.603 3.044 0 50 CGAA CC[C@H](Oc1ccccc1F)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101983832 HBLZCXJUSGESIC-VIRABCJISA-N 291.366 3.288 0 50 CGAA Cc1ccccc1[C@@H](CNC1CCSCC1)N(C)C 65507566 UOMOSADMYBYIGL-MRXNPFEDSA-N 278.465 3.083 0 50 CGAA CCCC(=O)NC[C@H]1CCCN(Cc2cc(C)c(C)o2)C1 67774096 MNAGZCAHGVOKDR-OAHLLOKOSA-N 292.423 3.025 0 50 CGAA Cc1ccc(C)c(OCCCN2CCOCC2)c1Cl 20639375 SZFSXYFJAHPYDH-UHFFFAOYSA-N 283.799 3.058 0 50 CGAA CCn1c(CCNC(=O)[C@@H]2CC=CCC2)nc2ccccc21 68309630 UZOSJYPYCSKWQD-CQSZACIVSA-N 297.402 3.071 0 50 CGAA CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c12 300964 FLVYOTVMIFECHQ-UHFFFAOYSA-N 276.185 3.474 0 50 CGAA biogenic O=c1oc2ccccc2n1CN1CCC[C@@H]2CCCC[C@H]21 230111297 CKVQWMDUDKOPKL-UONOGXRCSA-N 286.375 3.207 0 50 CGAA CCc1ccc(CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 71376105 QXEDCPPEZZPARD-UHFFFAOYSA-N 296.370 3.389 0 50 CGAA O=C(c1cc(C2CCCCC2)[nH]n1)N1CCCCCO1 329956718 LJXUGRXDUAARMC-UHFFFAOYSA-N 277.368 3.015 0 50 CGAA O=C(O)c1ccc2nc(/C=C/c3cccnc3)ccc2c1 124777958 TZHADDUGDZUXLF-ZZXKWVIFSA-N 276.295 3.498 0 50 CGAA CO[C@@H](C(=O)Nc1sccc1C(=O)C(C)(C)C)C1CC1 331895707 MXTWUHREUAVTMC-LLVKDONJSA-N 295.404 3.340 0 50 CGAA Cc1nn(C)c2ncnc(NCCCCc3ccccc3)c12 72479629 DYPLNZWONPKZHV-UHFFFAOYSA-N 295.390 3.107 0 50 CGAA O=C(OCc1ccccc1)[C@@H]1CCN1Cc1ccccc1 38303889 HHQUCAZMLJBLSH-KRWDZBQOSA-N 281.355 3.004 0 50 CGAA CCOC(=O)CCCCCP(=O)(OCC)OCC 32232550 YFXDHFXPPUPIKR-UHFFFAOYSA-N 280.301 3.376 0 50 CGAA CC(C)(O)CCN1CCC(Oc2ccccc2Cl)CC1 372879496 GMPHXGSRLCQATP-UHFFFAOYSA-N 297.826 3.344 0 50 CGAA CCCCCCOc1ccc(-c2cncc(=O)[nH]2)cc1 426529269 KVDDXQZUDJQPCY-UHFFFAOYSA-N 272.348 3.396 0 50 CGAA COC(=O)c1ccc(Br)c(Cl)c1F 96024841 DORFWUUEBUVBPV-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA in-vitro Cc1nc(C(C)C)oc1C(=O)N[C@@H]1CC(C)(C)OC1(C)C 293077291 HMDPOORVLQLQKU-LLVKDONJSA-N 294.395 3.182 0 50 CGAA Oc1c(Br)cccc1OC(F)(F)F 238711087 MOPYTFHLCCNQMF-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA COc1cc(Br)c2nc(C(F)(F)F)[nH]c2c1 258830412 GFIFBCBYQZYPRU-UHFFFAOYSA-N 295.058 3.353 0 50 CGAA O=C(O)c1ccc(OC(F)F)c(Cl)c1Cl 263624277 OXPJUVHJNRETPD-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Cn1cc(C(=O)O)c2ccc(OCc3ccccc3)cc21 118888535 KGRRXGJSVUCVKT-UHFFFAOYSA-N 281.311 3.456 0 50 CGAA CCc1cccnc1NC(=O)c1cc(C(C)(C)C)on1 269895183 LWIVUBPBPJLWML-UHFFFAOYSA-N 273.336 3.182 0 50 CGAA Cc1cccc(C)c1NC(=O)N1CCCc2n[nH]cc21 585120070 NRVCCEPEAPGTNT-UHFFFAOYSA-N 270.336 3.011 0 50 CGAA Cc1cc(NC(=O)[C@H]2CCc3nccn3C2)ccc1Cl 655340472 DTVGEBCHFCUKTK-NSHDSACASA-N 289.766 3.046 0 50 CGAA Cc1ccc(O)c(CNc2nccc(C)c2C2CC2)n1 656779922 XJZLYXYRAWARGY-UHFFFAOYSA-N 269.348 3.289 0 50 CGAA CC(=O)Nc1cccc(OC[C@H]2CCCCN2C(C)C)c1 663930619 AEPPJWKZSQQTCA-MRXNPFEDSA-N 290.407 3.287 0 50 CGAA CC(=O)c1ccc(NC(=O)c2nc(Cl)ccc2F)cc1 758155843 OABBWWTWLDMZNQ-UHFFFAOYSA-N 292.697 3.329 0 50 CGAA O=C(NCc1ccncc1)C(F)(F)c1ccc(Cl)cc1 1317860982 NWWCIOOODQKGPU-UHFFFAOYSA-N 296.704 3.143 0 50 CGAA CCOC(Cn1cc(-c2cc(F)cc(F)c2)cn1)OCC 1616034745 MZBIRRUVKXJXIL-UHFFFAOYSA-N 296.317 3.227 0 50 CGAA O=S(=O)(NC1CCCC1)c1ccc2ccccc2c1 449860 WBSBVDVSGZMUQV-UHFFFAOYSA-N 275.373 3.061 0 50 CGAA Cc1nnc(NC[C@@H](C(C)C)N2CCCC2)c2ccccc12 1506418946 KZBLMLBEMKDVDA-KRWDZBQOSA-N 298.434 3.471 0 50 CGAA Cc1ccc(SCCCN(C)Cc2cnn(C)c2)cc1 1506421587 QZUMNHQRKGPXBG-UHFFFAOYSA-N 289.448 3.343 0 50 CGAA CCCC[C@@H]1CN(c2noc(C3CC3)n2)C[C@H](C2CC2)O1 1529153542 FKYCJPXLSZAZLS-ZIAGYGMSSA-N 291.395 3.121 0 50 CGAA CCCC[C@@H](CC)C(=O)N1CCC[C@H](C(=O)OCC)C1 2747696 RIBHHRMZZMFPRW-KGLIPLIRSA-N 283.412 3.005 0 50 CGAA O[C@H]1/C(=C\c2ccc(C(F)(F)F)cc2)N2CCC1CC2 1395996 WPCZJSSIEMUSDD-KADHNRKRSA-N 283.293 3.133 0 50 CGAA COc1ccc(C(=O)O)nc1-c1cc(Cl)c(O)cc1C 1772809494 XKLOIQTWKSVTIS-UHFFFAOYSA-N 293.706 3.123 0 50 CGAA CCc1nc2c(c(C)c(C)n2CCCN(C)C)c(N)c1C 12409701 DGNOLVBVJLCIGA-UHFFFAOYSA-N 288.439 3.058 0 50 CGAA Fc1ccc(Cn2cc(-n3ccnc3C3CC3)cn2)cc1 1857686397 UOTCWNGXENPUMC-UHFFFAOYSA-N 282.322 3.134 0 50 CGAA Cn1ccc2cc(-c3nccn3C[C@@H]3CCCO3)ccc21 1857722770 NKMXNANJLUMUEJ-HNNXBMFYSA-N 281.359 3.221 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2cnc(C3CC3)[nH]2)CC12CCCC2 334772914 WUDSVOMJPJEDSG-AWEZNQCLSA-N 287.407 3.328 0 50 CGAA C[C@H](O)CN[C@H](Cc1ccccc1Cl)c1ccoc1 820803344 KGBJXTZKOGJTPL-XHDPSFHLSA-N 279.767 3.187 0 50 CGAA C[C@H]1OC2(C)CC1(c1nc(-c3cccc4[nH]ccc34)no1)C2 1875290994 LAEISMNCCSYALU-OSWGYVBTSA-N 295.342 3.427 0 50 CGAA Cc1ccccc1CN1CCC[C@@H](N2CCCC2)C1 20999473 LGMVWSVGOQRDIW-QGZVFWFLSA-N 258.409 3.055 0 50 CGAA Cc1nc(C[C@H]2CCCN(CCSC(C)(C)C)C2)no1 369223352 FBJGNBWYWPGARQ-CYBMUJFWSA-N 297.468 3.164 0 50 CGAA CC(=O)c1cc(F)c(F)c(Br)c1F 259456666 NBDLIZOSQSAVAL-UHFFFAOYSA-N 253.017 3.069 0 50 CGAA CCn1nc(C)c([C@@H](C)NC2CSCCSC2)c1C 823593466 WTTYHTBGOUKUHM-SNVBAGLBSA-N 299.509 3.019 0 50 CGAA CCO[C@@H](C)c1ccc(-c2ncc3c(ncn3C)n2)cc1 2100483902 ZLYOMJPBKOGHMT-NSHDSACASA-N 282.347 3.128 0 50 CGAA Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 27774 PLKDBJVOCNTMRL-UHFFFAOYSA-N 260.680 3.436 0 50 CGAA COc1ccccc1CC(=O)Nc1cccc(F)c1 183852 JONBFUTZFPUHCE-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA COc1cc(C(C)(C)C)cc(Br)c1O 285746 UQJLKHRXPPFAAP-UHFFFAOYSA-N 259.143 3.461 0 50 CGAA COc1ccc(NCc2nc3ccccc3n2C)cc1 301576 XTVNAPYDDICPMF-UHFFFAOYSA-N 267.332 3.194 0 50 CGAA COc1ccc(CCC(=O)Nc2cccc(F)c2)cc1 473497 JNQDXEHLYWERFQ-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N1CCCC[C@@H]1C 475069 NRSYXPSNYPQSDX-ZFWWWQNUSA-N 261.365 3.245 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1090250 AACOQOBIARFPMD-UHFFFAOYSA-N 282.343 3.216 0 50 CGAA NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1 2438879 BWFPMTZKSYRFOE-UHFFFAOYSA-N 299.717 3.156 0 50 CGAA O=C(Cn1ccc2ccccc21)NCc1ccc(F)cc1 4676134 WHKMQMKTLWKVGF-UHFFFAOYSA-N 282.318 3.097 0 50 CGAA CCOc1cccc(C(=O)Nc2cc(C)cc(C)n2)c1 4749783 FLNNWYZLGCJPPL-UHFFFAOYSA-N 270.332 3.349 0 50 CGAA C[C@H](O)CNCCCOc1ccccc1-c1ccccc1 4833282 WRVRNWVIDNWSFH-HNNXBMFYSA-N 285.387 3.093 0 50 CGAA O=C(OCc1cccc(Cl)c1Cl)c1cnccn1 4869330 WGXSFWUQCYONMD-UHFFFAOYSA-N 283.114 3.140 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1F 6128524 UJJCMTIAKRIUKL-JTQLQIEISA-N 277.270 3.371 0 50 CGAA COCCOc1cccc(NC(=O)NC2CCCCC2)c1 10155130 WXHAMFUQCWAXHT-UHFFFAOYSA-N 292.379 3.166 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccccc2F)CC1 55543363 XVFFWWFDUZSOHJ-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA Cc1cc(C)c(OCCCCCN2CCOCC2)c(C)c1 23634786 IDYXYHBZOQHLBG-UHFFFAOYSA-N 291.435 3.493 0 50 CGAA C[C@]12O[C@@H]([C@@H]3CC=C[C@@H]31)[C@@H]1[C@@H](C[C@@H]3CCC[C@@H]31)C[C@@H]2O 101141032 OQMUJEAZMZLYBP-FTIJJPEYSA-N 274.404 3.153 0 50 CGAA O=C(c1cccnc1-c1ccc2[nH]ccc2c1)N1CCCC1 67934430 GHGRCFBQKZZFBS-UHFFFAOYSA-N 291.354 3.466 0 50 CGAA c1ccc(-c2ccc(CN[C@H]3CN4CCC3CC4)o2)cc1 20477268 OIQJHPQXGQWBHH-KRWDZBQOSA-N 282.387 3.130 0 50 CGAA COC(=O)c1sccc1Oc1cccc(Cl)n1 1391247 NJFZVJFQSZPFMI-UHFFFAOYSA-N 269.709 3.375 0 50 CGAA Cc1cccc(NC(=S)Nc2c(C)n[nH]c2C)c1 2800365 XJWALSWFCDBZBD-UHFFFAOYSA-N 260.366 3.144 0 50 CGAA Oc1ccc(Cl)c(CN2CCC[C@@H](O)CC2)c1Cl 215006118 XWWHOSZMHVTGOT-SECBINFHSA-N 290.190 3.046 0 50 CGAA C[C@@H](SCCC(=O)OC(C)(C)C)c1cnccn1 253427111 LBLNYSQWLKUPKB-SNVBAGLBSA-N 268.382 3.003 0 50 CGAA C[C@@H](CNC(=O)c1cc2ccccc2s1)Cn1ccnc1 153558201 VMUOEYJPBGUWSI-LBPRGKRZSA-N 299.399 3.164 0 50 CGAA CC(F)(F)c1ccc(C(=O)N[C@H]2CCC2(C)C)cn1 336298270 YRSUDCQPVQDIDF-JTQLQIEISA-N 268.307 3.112 0 50 CGAA Cc1ccc(CCNC(=O)c2cc(C(C)C)on2)s1 82097717 UCGKTDLTROXRJJ-UHFFFAOYSA-N 278.377 3.140 0 50 CGAA CC[C@H](C)c1ccccc1OCC(=O)N1CCCC1 49824146 UBAPYUXAAKIAJT-ZDUSSCGKSA-N 261.365 3.201 0 50 CGAA Cn1ccc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)n1 91745523 QXPZZODRHVBHEE-MRXNPFEDSA-N 297.402 3.048 0 50 CGAA CCCCn1ncnc1Cc1ccc(F)c(F)c1F 91602778 OSEGYNNBWBWKBL-UHFFFAOYSA-N 269.270 3.086 0 50 CGAA COc1cncc(-c2cccc(-c3nnc(C)o3)c2)c1 96162462 RFUXILDWUDYORD-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA Cc1nnc(N[C@H](CC(C)(C)C)c2cccnc2)o1 95362152 XGPIPGVMDSXMEI-GFCCVEGCSA-N 260.341 3.362 0 50 CGAA Cc1ncc(-c2nc(-c3ccco3)nn2C(C)(C)C)cn1 96130335 HQKXYIFIKCYPHF-UHFFFAOYSA-N 283.335 3.059 0 50 CGAA CN(C)c1cccc(-c2ccc(C(=O)NC3CC3)cc2)c1 96148395 MLOSINCVFIOPLQ-UHFFFAOYSA-N 280.371 3.312 0 50 CGAA c1ccc([C@@H](CN2CCCCC2)c2cnccn2)cc1 96027011 MFDPBKCOEAPNNC-MRXNPFEDSA-N 267.376 3.094 0 50 CGAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@@H]4CC[C@]35C)[C@H]1CC[C@@H]2O 257346294 XPHGBPFEVNHDGX-XFQAOAJPSA-N 290.447 3.361 0 50 CGAA CC(C)CCCCN1CCC[C@@H](c2nnc3n2CCC3)C1 585136145 SSALGAPGWWHTDL-OAHLLOKOSA-N 290.455 3.230 0 50 CGAA CO[C@@H]1CCCN(Cc2ccc(-c3cccnc3)cc2)C1 1139640254 PTEVTQXWANBMDD-GOSISDBHSA-N 282.387 3.359 0 50 CGAA C[C@@H](C1CC1)n1cc(NC(=O)COCc2ccccc2)cn1 186343270 IADAZZXSOJGLRY-ZDUSSCGKSA-N 299.374 3.009 0 50 CGAA CCCCCCOc1ccc(CN(C)C[C@@H](C)O)cc1 170595400 SJGWTLZIWUDPRC-OAHLLOKOSA-N 279.424 3.458 0 50 CGAA CN(c1ccnc(C2CC2)n1)[C@@H]1CCc2ccccc2C1 170626869 BLIQKXBGAIMRRY-MRXNPFEDSA-N 279.387 3.348 0 50 CGAA CN(c1ncc(Cl)cn1)[C@@H]1CCc2ccccc21 170651612 QRMRCEUEOPBRMI-CYBMUJFWSA-N 259.740 3.254 0 50 CGAA COc1ccc(F)c(NC(=O)Nc2ccc(O)cc2)c1 170604277 VITNFYSMQLJGEJ-UHFFFAOYSA-N 276.267 3.184 0 50 CGAA Clc1cccc2sc(NCc3cncnc3)nc12 191611885 QIIWJYJFVUMJEF-UHFFFAOYSA-N 276.752 3.352 0 50 CGAA Cc1cc(CN2CCC[C@@H](c3ccn[nH]3)C2)c(C)s1 194388547 VSDRCZSYBJXAPG-CYBMUJFWSA-N 275.421 3.468 0 50 CGAA Cc1cc2ncc(Br)n2cc1Br 38537225 FTWJABDZQQPATE-UHFFFAOYSA-N 289.958 3.168 0 50 CGAA in-vitro CCCO[C@@H](C)CNC(=O)C(C)(C)Nc1ccc(C)cc1 1506427340 VYOCFFSDFCNTHH-AWEZNQCLSA-N 292.423 3.117 0 50 CGAA CC1(C)C[C@H]1C(=O)NC1(c2cccc(Cl)c2)CC1 154504447 JYDCUSSAGFBHDF-LBPRGKRZSA-N 263.768 3.491 0 50 CGAA Cc1ccc([C@H](C)NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 156973503 ZIQIDYFQNGVITO-AEGPPILISA-N 289.375 3.063 0 50 CGAA CCc1nc(CN(C)[C@@H](C(=O)O)c2ccsc2)cs1 583698845 RHERBYMYLZQEIL-GFCCVEGCSA-N 296.417 3.025 0 50 CGAA C[C@H]1CCCCN1C(=O)CNc1cccc(-c2ccon2)c1 901487103 KFVUMCYVALTLNY-ZDUSSCGKSA-N 299.374 3.155 0 50 CGAA CCn1nc(C2CC2)cc1C(=O)NC1C[C@@H]2CCC[C@H]2C1 1875317550 CFJZFZVKLXCCNE-STQMWFEESA-N 287.407 3.089 0 50 CGAA COc1ccc2nccc(N3CC[C@@H]4C[C@H]4C3)c2c1 894594968 WVKZSMRIHMZYHU-NEPJUHHUSA-N 254.333 3.090 0 50 CGAA O=C(O)c1cccnc1CN(Cc1ccsc1)C1CC1 65425808 OMPNCKLWIDPTTL-UHFFFAOYSA-N 288.372 3.006 0 50 CGAA O=Cc1cccc(-c2cc(=O)c3ccccc3o2)c1 336211 DCXIJMYFSKQMMN-UHFFFAOYSA-N 250.253 3.273 0 50 CGAA Nc1ccc2nn(-c3cccc4ccccc34)nc2c1 123123 YMGWUQOUHMKTFE-UHFFFAOYSA-N 260.300 3.156 0 50 CGAA aggregator COc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1OC 288316 GMMLCCKUOXJQHG-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA biogenic CCOC(=O)c1ccccc1NC(=O)c1ccccc1C 354546 MDBIGYGLJHHQTK-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA COC(=O)c1sc(=S)n(Cc2ccccc2)c1C 552704 HCCFNURPXOGVMO-UHFFFAOYSA-N 279.386 3.422 0 50 CGAA Cc1cccc(OC[C@@H](O)Cn2cnc3ccccc32)c1C 621431 HZGCMTSBFZJLRP-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA O=C(O)c1cc(-c2ccccc2)nn1-c1ccccc1 732360 QRARAAONIFSAIX-UHFFFAOYSA-N 264.284 3.238 0 50 CGAA COc1ccc(C(=O)NCCCc2ccccc2)cc1 2085981 XXLRGLFPMMNMRT-UHFFFAOYSA-N 269.344 3.058 0 50 CGAA COc1ccc(F)c(-c2ccc(CN(C)C)cc2CO)c1 2356139563 SIFCPGDMNIFUEZ-UHFFFAOYSA-N 289.350 3.055 0 50 CGAA CCOCCOC(=O)Nc1ccc(Cl)cc1C 2172168 XLXJPBIDJMDFHM-UHFFFAOYSA-N 257.717 3.233 0 50 CGAA Cc1cc(C)n(C(=O)C23CC4CC(CC(C4)C2)C3)n1 4155465 LJNAVSDACSQNSK-UHFFFAOYSA-N 258.365 3.357 0 50 CGAA O=c1oc2ccccc2n1CCOc1ccc(Cl)cc1 4539521 GAYJHDCEZCHGOY-UHFFFAOYSA-N 289.718 3.327 0 50 CGAA Cc1cc(C)nc(NC(=O)COc2ccccc2C)c1 4749464 VHOANRRJOGXWRG-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA C[C@H](O)CNCCCCOc1ccc(-c2ccccc2)cc1 4832645 HNUKPSMJOZBOKY-INIZCTEOSA-N 299.414 3.483 0 50 CGAA CCC(CC)C(=O)Nc1cccc(C(=O)NCC(C)C)c1 6702074 SAXJUMDAACMFNO-UHFFFAOYSA-N 290.407 3.447 0 50 CGAA COc1ccc([C@@H](NCc2csnn2)C(C)C)cc1 343034689 PFGMFGBSKJNPOT-AWEZNQCLSA-N 277.393 3.034 0 50 CGAA CCCc1nccn1-c1ccc(NC(C)=O)c(CC)c1 65490543 ICLRYQXXEUUXMI-UHFFFAOYSA-N 271.364 3.346 0 50 CGAA COc1cccc(F)c1-c1cccc(-n2cnnc2)c1 67723365 RHDWZGIRJIYFHH-UHFFFAOYSA-N 269.279 3.082 0 50 CGAA CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1 21986585 GFJCZDJPSXKGSF-UHFFFAOYSA-N 272.348 3.461 0 50 CGAA C[C@H]1CN(Cc2ccc(Br)s2)C[C@@H](C)O1 23114903 WDHIJWXJKGEVDF-DTORHVGOSA-N 290.226 3.120 0 50 CGAA Cc1nc(-c2ccncc2)ncc1[C@@H](C)NCc1ccoc1 64131749 KVCLXYALOXAQEN-GFCCVEGCSA-N 294.358 3.291 0 50 CGAA COc1cc2c(cc1OC)C(c1ccccc1)=NCC2 150420 WGTCMJBJRPKENJ-UHFFFAOYSA-N 267.328 3.097 0 50 CGAA biogenic S=C(NCc1ccco1)Nc1ccc(Cl)cc1 372236 QTEYPAXEBVFYCM-UHFFFAOYSA-N 266.753 3.420 0 50 CGAA CC(C)(C)NC(=O)c1ccc(Br)s1 376590 LCJPWFJDYOJAGV-UHFFFAOYSA-N 262.172 3.039 0 50 CGAA CCOC(=O)Cc1cc2cc(Br)ccc2o1 71617468 DNRZNVWYIMRQGF-UHFFFAOYSA-N 283.121 3.301 0 50 CGAA CSc1ncc(Cl)c(C(=O)Oc2ccccc2C)n1 4821342 AKHKHOXRGUFXRC-UHFFFAOYSA-N 294.763 3.380 0 50 CGAA CCC(C)(C)NC(=O)Cc1ccc(Cl)cc1F 72119114 JAOAVRNTYNVTMG-UHFFFAOYSA-N 257.736 3.326 0 50 CGAA CCN(C(=O)[C@H](C)OC)c1ccc(C(F)(F)F)cc1 253392116 JUXFPCIZXWUCFZ-VIFPVBQESA-N 275.270 3.093 0 50 CGAA Cc1cncc(C(=O)NCc2ccccc2C(F)(F)F)c1 361485891 RYBDWWMMGPCWMP-UHFFFAOYSA-N 294.276 3.339 0 50 CGAA COC(=O)C1(c2ccc(Br)cc2)CCC1 61388511 LZYFYTYZRWWHCD-UHFFFAOYSA-N 269.138 3.044 0 50 CGAA in-vitro Cc1ccc2oc(C(=O)NC[C@H](C)n3ccnc3)c(C)c2c1 77408202 QMTVQDXOBICQMX-LBPRGKRZSA-N 297.358 3.237 0 50 CGAA CC(=O)c1c(C)cccc1NC(=O)CC(F)(F)F 157873827 CGUGQRUBXJWIME-UHFFFAOYSA-N 259.227 3.089 0 50 CGAA O=C(NCCc1ccccc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 241810024 SCMHESUUMBRFNW-RSJGLCBASA-N 298.430 3.353 0 50 CGAA CCOc1ncccc1C(=O)Nc1ccc2scnc2c1 195386619 WUOCUJURPUQXFN-UHFFFAOYSA-N 299.355 3.342 0 50 CGAA CC(C)C[C@](C)(CC(=O)O)NC(=O)OCc1ccccc1 142443031 MWLPCEZDSSTZQB-MRXNPFEDSA-N 293.363 3.192 0 50 CGAA Cc1cccc2cc(-c3nc([C@H]4CCOC4)no3)oc12 96138650 MTHANFWMSGUQAK-NSHDSACASA-N 270.288 3.295 0 50 CGAA COCc1cc(-c2ccc(F)c(Cl)c2)ncn1 97775983 WQEHOPYGDQZMGH-UHFFFAOYSA-N 252.676 3.083 0 50 CGAA Cc1nccn1CCN1C(=O)c2cccc3cccc1c23 95496592 KCTQYAHHVRDRHC-UHFFFAOYSA-N 277.327 3.005 0 50 CGAA Cc1nc2ccccn2c1CN1CCC[C@@H]1c1ccccn1 97480231 AJVHBMXOTODJLE-MRXNPFEDSA-N 292.386 3.375 0 50 CGAA CCOC(=O)c1c(Cl)cnc(Br)c1Cl 238300493 MFUPPOMQKDPXSD-UHFFFAOYSA-N 298.951 3.328 0 50 CGAA CCOC(=O)c1ncc(-c2cccc(Cl)c2)o1 98178286 VAKMSXIMRSCPQU-UHFFFAOYSA-N 251.669 3.172 0 50 CGAA COc1ccc([C@@H](NC2CCCC2)[C@H]2C[C@@H](O)C2)cc1F 243892855 ALZWRKZNJMTXQP-HACGYAERSA-N 293.382 3.179 0 50 CGAA COC(=O)[C@@H]1CCN(c2ccccc2)[C@H]1c1ccccc1 526056105 VOZSSGGBPFOQNU-SJORKVTESA-N 281.355 3.427 0 50 CGAA Cc1ccccc1SCC(=O)NCCC[C@H]1CCOC1 252485612 HAFXENROOCQNGY-AWEZNQCLSA-N 293.432 3.020 0 50 CGAA CC1(C)[C@H]2CC[C@H](OC(=O)C(=O)c3ccccc3)[C@H]1C2 257357643 PDPSLTJXVYCWHQ-MJBXVCDLSA-N 272.344 3.237 0 50 CGAA Cc1nc(-c2ccc3c(c2)OCO3)c2sccc2n1 1240896922 SLZDXIPKPLLTSV-UHFFFAOYSA-N 270.313 3.395 0 50 CGAA Cc1cc2cc(C(=O)NCc3nccn3C(C)C)ccc2o1 534671588 NPAJZIYYHCBFQB-UHFFFAOYSA-N 297.358 3.449 0 50 CGAA FC(F)Oc1cccc(S)c1Br 263624744 TVSOMSFQNREIRR-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA Clc1ccc(CN2CCCN(C3CCCC3)CC2)o1 352894853 AGVQRQKXEFHBFD-UHFFFAOYSA-N 282.815 3.383 0 50 CGAA Cc1cc(N)c(Br)cc1Br 330981 LOTJCUXBWOAEDD-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA CCOc1ccccc1CN(C)CCc1ccccn1 200593 LHHGWYDWMULYLK-UHFFFAOYSA-N 270.376 3.155 0 50 CGAA C[C@@H](CC(C)(C)c1ccccc1)NC(=O)Cn1cccc1 820996369 GCWZNOKQWCYTQG-HNNXBMFYSA-N 284.403 3.361 0 50 CGAA CCSc1ccccc1NC(=O)c1cnn(CC)c1 823426703 FUGCFGYVCFTMEP-UHFFFAOYSA-N 275.377 3.267 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)CN1CCCC1 952872901 RINGTDBGOHUVMF-UHFFFAOYSA-N 296.798 3.163 0 50 CGAA Cn1c(CN2CC[C@@H](C(F)(F)F)C2(C)C)cnc1Cl 585091338 OSDPRCUZNBHKAI-SECBINFHSA-N 295.736 3.236 0 50 CGAA O=C(Cc1cc(F)ccc1O)N1CCC[C@H]1c1ccccc1 1614994320 FVOVOIUFYNHIIF-INIZCTEOSA-N 299.345 3.438 0 50 CGAA CCCO[C@H]1CCCN(Cc2ccnn2-c2ccccc2)C1 1506421064 TXBRACWDKRTISG-SFHVURJKSA-N 299.418 3.263 0 50 CGAA COc1ccccc1CN1CCc2ccccc2C1 4990131 YIAAWWJISHUQTI-UHFFFAOYSA-N 253.345 3.254 0 50 CGAA CCNC(=O)C[C@H](c1ccccc1)c1ccc(OC)cc1 15062525 BAPNQTUYTUIJOA-QGZVFWFLSA-N 283.371 3.353 0 50 CGAA COc1cccc(CCN[C@H](C)Cc2cccc(OC)c2)c1 4792793 PHMFTYHRSAOLLV-OAHLLOKOSA-N 299.414 3.467 0 50 CGAA in-vitro Cc1ccc(NC(=O)CN(C)[C@@H](C)c2ccncc2)c(C)c1 127547219 IZGHMJWOBQGWRY-HNNXBMFYSA-N 297.402 3.330 0 50 CGAA OCCCCNCc1ccc(OCc2ccccc2)cc1 2178084 RTGJDXIYDJDCFJ-UHFFFAOYSA-N 285.387 3.128 0 50 CGAA CCC(=O)c1ccccc1OCCN1CCC(C)CC1 4869400 UKKISUSGBRRDBY-UHFFFAOYSA-N 275.392 3.390 0 50 CGAA Cc1ccc2c(C(=O)N(C)[C@H](C)C3CC3)c[nH]c2c1 1875290464 IWFWCHALBUJDOC-LLVKDONJSA-N 256.349 3.347 0 50 CGAA Cn1ccn(Cc2ccc(C3CCCCC3)cc2)c1=O 1875355957 IBIDATLNXNMORQ-UHFFFAOYSA-N 270.376 3.283 0 50 CGAA Nc1ccc([C@@H]2CCCN2Cc2ccccc2Cl)nn1 886080376 PIBMSZCBADOALC-AWEZNQCLSA-N 288.782 3.049 0 50 CGAA C[C@H](CSC(C)(C)C)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 248163747 SOMIQBUNLJYMMR-YVECIDJPSA-N 271.470 3.310 0 50 CGAA C[C@@H]1C[C@H](NCCC(C)(C)C(=O)O)CC(C)(C)C1 263086993 STNUBUDAFWNOGM-NEPJUHHUSA-N 255.402 3.292 0 50 CGAA Cn1c(-c2conc2C2CC2)nc2ccc(F)cc21 2325767042 LKPYCNOWGYGPLY-UHFFFAOYSA-N 257.268 3.245 0 50 CGAA C[C@@H]1CSc2nc3sc4c(c3c(=O)n21)CCCC4 239402 YRODXWLZIGKRGO-SSDOTTSWSA-N 278.402 3.004 0 50 CGAA Cc1sc2c3ccccc3ccc2[n+]1CCC(=O)O 264522 MZZJWTXDVZOPGV-UHFFFAOYSA-O 272.349 3.125 0 50 CGAA CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccco2)cc1 470868 IBAKOVXBAYGTBY-UHFFFAOYSA-N 286.331 3.060 0 50 CGAA Cc1ccc(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c1 514611 JGYXOSOHSYQNKN-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA CCc1ccc(-c2cc(C(F)(F)F)nc(NN)n2)cc1 2554069 IMPOJGYUMUMQMZ-UHFFFAOYSA-N 282.269 3.010 0 50 CGAA Clc1ccc(OCCSc2ncccn2)cc1 2825428 JCTOSNXWCPXGLF-UHFFFAOYSA-N 266.753 3.301 0 50 CGAA O=C(O)[C@H]1[C@H]2CCCCC2=C2CCCC[C@H]2[C@H]1C(=O)O 4575123 AXNMRIPCEFWJAQ-KPWCQOOUSA-N 278.348 3.079 0 50 CGAA CCC(=O)Oc1ccc(C(=O)Nc2cccc(OC)c2)cc1 4868410 AUMGILMVVIFEMR-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)s1 6821861 LLFQITNUCPMQJA-UHFFFAOYSA-N 286.400 3.019 0 50 CGAA COCCOc1cccc(NC(=O)c2ccccc2C)c1 10154945 RRZUJWMDLWQSAL-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA CSc1ccc([C@H](C)N[C@@H]2CCCOC2)cc1 112793490 JNXOTQCGVSKNBD-WCQYABFASA-N 251.395 3.238 0 50 CGAA CCN(C/C=C/c1ccco1)Cc1noc(CC(C)C)n1 55119711 LOURAWJGJBXABJ-FNORWQNLSA-N 289.379 3.396 0 50 CGAA Cc1nnc(S)n1-c1ccc(Cl)cc1Cl 6402032 UZUGWJJKPMBHMF-UHFFFAOYSA-N 260.149 3.171 0 50 CGAA CCC[C@H](NC(=O)c1cnc(CC)nc1)c1cccs1 65435074 IWSOTZTXKBVEMD-LBPRGKRZSA-N 289.404 3.372 0 50 CGAA CC(=O)c1cccc(-n2cnnc2CCc2ccccc2)c1 67867987 IADQEKQEOOHGPI-UHFFFAOYSA-N 291.354 3.255 0 50 CGAA C[C@H]1CCCCN1CCCn1cnc2ccccc21 20534449 LIFVNCMIGUWXRA-AWEZNQCLSA-N 257.381 3.301 0 50 CGAA Cc1ccc(Oc2c(C=O)c(C(F)(F)F)nn2C)cc1 168082 AFDGWMUCPUIPMS-UHFFFAOYSA-N 284.237 3.352 0 50 CGAA CCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)nc1 216126672 QLTXAAVUNCTLBK-UHFFFAOYSA-N 299.393 3.105 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2cnc(O)c3ccccc23)o1 240333602 FEDUTRYLFLPHNH-NSHDSACASA-N 296.326 3.333 0 50 CGAA Cc1cnc(C)c(NCc2ccccc2-c2cnn(C)c2)n1 368420202 RRWIQKSSCVWILB-UHFFFAOYSA-N 293.374 3.106 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 229894575 WDZZJXAHZPPIMR-MUIFIZLQSA-N 293.366 3.253 0 50 CGAA O=S(=O)(c1ccccc1)N1[C@H]2CC3=C(CCCC3)C[C@H]21 45069433 YGDGZKKGDDDIGB-SJPCQFCGSA-N 289.400 3.093 0 50 CGAA CN(Cc1cccnc1)[C@@H]1CCCN(c2ccccc2)C1 177052661 GNSBCCLZHHUWMW-GOSISDBHSA-N 281.403 3.182 0 50 CGAA Cc1cc(C(=O)NCCCc2scnc2C)c(C)o1 221263453 GGLCLYITOROPHN-UHFFFAOYSA-N 278.377 3.024 0 50 CGAA CCCCOc1ccc(C)cc1-c1cnc2ncnn2c1 426442471 BYJBNDOGIICLGM-UHFFFAOYSA-N 282.347 3.279 0 50 CGAA COCC1(C(=O)NC2(Cc3cccc(C)c3)CC2)CCC1 97641942 RXWPMRFBBCOJRW-UHFFFAOYSA-N 287.403 3.003 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2ccc(-c3cc[nH]n3)o2)on1 97173124 XLGHADSXDCYFRF-AWEZNQCLSA-N 298.346 3.303 0 50 CGAA C[C@H](c1ccc(-c2ccncc2N)cc1)N1CCCC1 96163278 IGZOWVQOQPIRMO-CYBMUJFWSA-N 267.376 3.488 0 50 CGAA CSCC[C@@H](C)NCc1nc(-c2ccccc2F)no1 670474343 FFAGPTYQKSOIEW-SNVBAGLBSA-N 295.383 3.107 0 50 CGAA COc1cc(Br)cc(C(F)(F)F)c1 72204547 IBEKZIYJONXDRY-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA in-vitro Cc1cc(C)nc(NC[C@@H](C)c2nc(C)cs2)n1 273346565 UOECTSIQTWGUPB-MRVPVSSYSA-N 262.382 3.074 0 50 CGAA Cc1cc2ncnc(NCCCc3cc[nH]n3)c2cc1C 170606503 NWESCGHBKKTTGP-UHFFFAOYSA-N 281.363 3.014 0 50 CGAA Cc1ccc(C)c(C(=O)N[C@@](C)(c2noc(C)n2)C2CC2)c1 647140368 VRSBOFJFVUUYFT-QGZVFWFLSA-N 299.374 3.050 0 50 CGAA CC1(C)CN(Cc2nc(Cc3ccccc3Cl)no2)C1 585133357 GIDOLKMNIWKBHE-UHFFFAOYSA-N 291.782 3.156 0 50 CGAA C[C@H]1CSC[C@H]1NCc1nsc2ccccc12 660540079 ZTNFRFLVHLRSTR-JOYOIKCWSA-N 264.419 3.137 0 50 CGAA CN(C(=O)OC(C)(C)C)c1ccc(Br)cn1 38352541 YHTZSPWLJTZRDM-UHFFFAOYSA-N 287.157 3.215 0 50 CGAA in-vitro c1coc(-c2ncc(CNc3cnc4[nH]ncc4c3)s2)c1 1658092742 FHVIRGSGAOMMLR-UHFFFAOYSA-N 297.343 3.287 0 50 CGAA Cc1ccc(C(C)C)c(OC[C@H](O)CNC(C)(C)C)c1 263445 DYLSDKFAKSASJJ-CQSZACIVSA-N 279.424 3.246 0 50 CGAA Cn1ccnc1NC(=O)C1(c2ccc(Cl)cc2)CCC1 1529152293 RUJSJUAJIJGLNU-UHFFFAOYSA-N 289.766 3.134 0 50 CGAA CCOC(=O)[C@H]1CCCCN1Cc1ccc(CC)cc1 4978216 RILKAMUFEZPNKB-MRXNPFEDSA-N 275.392 3.167 0 50 CGAA CCc1ccccc1NC(=O)CN1CCCCCC1 13322835 XXBKVDAEIQPFJK-UHFFFAOYSA-N 260.381 3.064 0 50 CGAA CCn1ccnc1-c1nccn1-c1ccc2c(c1)C[C@@H](C)O2 1772811591 WFAYOFRMSMEWBY-GFCCVEGCSA-N 294.358 3.079 0 50 CGAA CNc1cc(C)nc2c(-c3ccc(F)cc3)c(C)nn12 13624713 MZFSMJSMEVVEFA-UHFFFAOYSA-N 270.311 3.194 0 50 CGAA Cc1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1 18217711 IMAZOCYOMMGZRE-UHFFFAOYSA-N 250.301 3.141 0 50 CGAA CCC[C@H](NC(=O)c1cccn1C)c1ccccc1 19147120 WVZPFTHOWOEYCF-AWEZNQCLSA-N 256.349 3.296 0 50 CGAA CC(C)=CCN1CCc2c(-c3ccccc3)nn(C)c2CC1 1857699197 RENVZPJTGGJUOQ-UHFFFAOYSA-N 295.430 3.454 0 50 CGAA Oc1ncccc1-n1ccnc1-c1ccc2cccnc2c1 1857704218 IVUPQYSEAZDGOJ-UHFFFAOYSA-N 288.310 3.188 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2ccncc2)C[C@H](C(C)C)O1 1857727080 KRLOPPGTMFXHLB-HZPDHXFCSA-N 290.407 3.137 0 50 CGAA COc1cc(C=O)ccc1OCc1ccc(C)cc1 151788 YXMSGTVWNGZDMN-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro Cc1nn(C)c(NC(=O)C[C@@H]2C[C@H]2c2ccccc2)c1C 341149009 ODCUPMJWASUZTD-GJZGRUSLSA-N 283.375 3.169 0 50 CGAA CCc1c[nH]ccc1=NC(=O)[C@]1(c2ccccc2)CC1(C)C 668746933 ZPRUSZIYKMPBOQ-LJQANCHMSA-N 294.398 3.372 0 50 CGAA O=C(NCCc1ccns1)c1ccccc1C1CCC1 829157270 LZWZQWYDTJYFEA-UHFFFAOYSA-N 286.400 3.383 0 50 CGAA Fc1ccc2ccccc2c1OC[C@H]1C[N@@]1CC1CC1 1875379021 MEEQBFLUDGABJX-AUUYWEPGSA-N 271.335 3.452 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Nc2ccccc2)sn1 896003260 GRXPJDWHAHCPAY-UHFFFAOYSA-N 275.377 3.281 0 50 CGAA C[C@H](c1ccc(Cl)cc1)n1cc([C@H]2CCCCN2)nn1 899718579 KVBQOKGOCADGMX-BXUZGUMPSA-N 290.798 3.355 0 50 CGAA CN(C)c1ccc(Cl)cc1NC(=O)C1CCC1 69247768 QQIJIBMOOOKFMF-UHFFFAOYSA-N 252.745 3.145 0 50 CGAA CCN(CC)C(=O)c1c(-c2ccccc2)noc1C 178919 AZRLAJOTOPTUOH-UHFFFAOYSA-N 258.321 3.132 0 50 CGAA Cc1cc(Cl)ccc1NC(=S)NC[C@@H]1CCCO1 306046 ABOZFPRFNUKBLL-NSHDSACASA-N 284.812 3.114 0 50 CGAA Cc1cc(C)cc(-c2nc(-c3cccnc3)no2)c1 496715 RHTPRZHKWMPHHV-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA Cc1cc(-c2ccc(F)c(F)c2)nc(C)c1C(=O)O 2356151047 OLBWCUDKXKMHJB-UHFFFAOYSA-N 263.243 3.342 0 50 CGAA CCCCOc1ccc(CN2CCSCC2)cc1 2479894 AVMIDJMCARKKQD-UHFFFAOYSA-N 265.422 3.414 0 50 CGAA COc1ccc(NC(=O)[C@@H](OC)c2ccccc2)cc1 3127777 QMJHBYFMISLQNM-HNNXBMFYSA-N 271.316 3.021 0 50 CGAA COc1ccc(OC(=O)N(C)c2ccccc2)cc1 4294185 OEUGEIPNGTVBNH-UHFFFAOYSA-N 257.289 3.330 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C2CCN(Cc3cccnc3)CC2)C1 4712165 WSHXXAJVMARHCF-HZPDHXFCSA-N 287.451 3.024 0 50 CGAA Cc1c(Cl)cccc1NC(=O)NCc1cccnc1 6715509 SNMSQMDNHIIKQH-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA CC[C@H](Oc1ccccc1F)C(=O)NC1CCCCC1 8558246 GRIGSUHFLIYVII-AWEZNQCLSA-N 279.355 3.432 0 50 CGAA O=C(O)CCC(=O)Nc1ccccc1OCc1ccccc1 8905787 RXYSDBBDESHJEN-UHFFFAOYSA-N 299.326 3.069 0 50 CGAA CCc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)cc1 101726229 LWSWWGODBFKCKC-IYBDPMFKSA-N 283.371 3.485 0 50 CGAA CN1CC[C@@H](NCc2cc[nH]c2)[C@H]1c1ccc(Cl)cc1 245807479 BSYMGZQRIWDMRZ-HZPDHXFCSA-N 289.810 3.203 0 50 CGAA Fc1ccccc1CN1CCO[C@H](Cc2ccccc2)C1 20773818 WRYILGURXDGWDN-QGZVFWFLSA-N 285.362 3.269 0 50 CGAA Cc1ccsc1[C@H](CNC1CCSCC1)N(C)C 65380839 FEFFLCFFKHHOAB-ZDUSSCGKSA-N 284.494 3.144 0 50 CGAA Cc1cccc(CN(Cc2ccccc2)Cc2ncc[nH]2)n1 65456320 HVILNIGOYFYQJY-UHFFFAOYSA-N 292.386 3.316 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1cc(-c2ccco2)on1 65508010 HQNBIVZUEASUEY-LLVKDONJSA-N 278.352 3.228 0 50 CGAA FC(F)(F)C1CN(Cc2ccc(Cl)s2)C1 336194493 JSCPUISMQUWBHJ-UHFFFAOYSA-N 255.692 3.396 0 50 CGAA Cc1nc(CN2CCC[C@H]2c2nc(C(C)C)no2)cs1 77459250 GSOZNEAUBOXKEK-LBPRGKRZSA-N 292.408 3.295 0 50 CGAA CC(=O)N1CC[C@@](C)(C(=O)Nc2ccc(C(C)C)cc2)C1 365727156 XNLSPEMQYZLIAR-QGZVFWFLSA-N 288.391 3.007 0 50 CGAA CCCc1nnc(S[C@H](C(=O)OC)c2ccsc2)o1 241132942 JNLPUFYKAXJYKV-JTQLQIEISA-N 298.389 3.090 0 50 CGAA CCc1noc(-c2ccc(NC(=O)C(C)(C)C)cc2)n1 46018806 JMZFCOGVVXUDJU-UHFFFAOYSA-N 273.336 3.284 0 50 CGAA CC(C)(C)Nc1cc(F)c(Br)cc1N 85105490 QJXPXBUBILPUBD-UHFFFAOYSA-N 261.138 3.381 0 50 CGAA COc1ncccc1N(C)C(=O)c1cccc(Cl)c1C 225591314 PTDLYOROEYSCRK-UHFFFAOYSA-N 290.750 3.329 0 50 CGAA C/C(=C\c1ccccc1)CN1CCOC[C@H]1C1CC1 179907963 MSRIZRFAWHWGMU-WKOYGUFESA-N 257.377 3.201 0 50 CGAA O=C(C1CCCC1)N1CCc2[nH]c(-c3ccccc3)nc2C1 95499827 ZIEAOIOCPCEGJQ-UHFFFAOYSA-N 295.386 3.152 0 50 CGAA Cc1c([C@@H](C)N)cnn1-c1cccc2ccccc12 91829269 BHFGQQDSCBQVKA-LLVKDONJSA-N 251.333 3.354 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)O)c2ccccc21 238107631 KSULTRKFBPQDTA-QWHCGFSZSA-N 291.347 3.214 0 50 CGAA C=Cc1ccc(NC(=O)NC2(COC)CCCC2)cc1 96132896 OXJPTAYVGIVYSZ-UHFFFAOYSA-N 274.364 3.410 0 50 CGAA CC(C)O[C@@H](C)C(=O)NC1(c2cccc(Cl)c2)CC1 97480024 ZDJUIAZQQGQZCE-NSHDSACASA-N 281.783 3.259 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239105286 IECCRQGEQGKYIK-GVAFMPQTSA-N 299.370 3.271 0 50 CGAA Fc1ccc(Cc2cnc([C@H]3CCCCN3)o2)cc1 96032189 SVQXUSRNJRCCRO-CQSZACIVSA-N 260.312 3.219 0 50 CGAA Fc1ccc2c(c1)[C@@H](N=c1nc(-c3ccccc3)[nH]o1)CC2 592463190 UEPDYRUPXVPZQQ-HNNXBMFYSA-N 295.317 3.397 0 50 CGAA C/C=C(\F)c1nc([C@H]2CCCN2C(=O)OC(C)(C)C)no1 685942532 WIFXGNKDWBGVRS-HYHWUIIZSA-N 297.330 3.472 0 50 CGAA Cc1cccc(CN(C(=O)[C@H]2CCN2)C2CCCCC2)c1 952988241 PDBPEFZMCCOARO-QGZVFWFLSA-N 286.419 3.018 0 50 CGAA COc1cc(CNc2cnc3[nH]ncc3c2)ccc1Cl 1560608382 KICZFWUVDOZXDJ-UHFFFAOYSA-N 288.738 3.232 0 50 CGAA CC(=O)N1CCC(CNc2ccnc3ccc(C)cc23)CC1 185636463 ZTBDGACGFNXYHV-UHFFFAOYSA-N 297.402 3.214 0 50 CGAA Cc1cccc(C)c1NC(=O)N1CC[C@H]1C(F)F 585086486 NYFSRQVJVNRVRH-JTQLQIEISA-N 254.280 3.175 0 50 CGAA CCCCN(C)c1ccc(C(=O)Nc2conc2C)cc1 585127177 RYEWLVLBEMWDKT-UHFFFAOYSA-N 287.363 3.472 0 50 CGAA CN(C(=O)[C@@H]1C[C@]12CCCc1ccccc12)c1cccnc1 170645112 DHBMCPSDSHQJHG-HKUYNNGSSA-N 292.382 3.339 0 50 CGAA CSCC[C@H](C)N[C@@H](C)c1ccc([S@](C)=O)cc1 170670395 DBLRTEXPIYSJDJ-PZROIBLQSA-N 285.478 3.216 0 50 CGAA CN(C)[C@H](c1ccccc1)c1nc(-c2ccsc2)no1 170615933 FZFLOKVTDGZJAQ-CYBMUJFWSA-N 285.372 3.449 0 50 CGAA C[C@H](COc1ccccc1)Nc1nc(O)c2ccccc2n1 731987429 YKIROLFMXFKGQU-GFCCVEGCSA-N 295.342 3.215 0 50 CGAA CCc1nc(C)ccc1OCC(=O)N[C@H]1CCCC[C@H]1C 190776290 JENMIACBAUREMC-DOMZBBRYSA-N 290.407 3.026 0 50 CGAA CCC[C@@]1(COC)CCCN1Cc1nc(C(C)(C)C)no1 194941056 JWFIXAWHTJWCBX-INIZCTEOSA-N 295.427 3.148 0 50 CGAA ClC1(Cl)C[C@H]1CCN1CCC[C@@H]1c1ccon1 1615615722 RSPRWFBCJATXSX-MWLCHTKSSA-N 275.179 3.395 0 50 CGAA Brc1cccc(OCc2ccccc2)n1 331388 WEMPEMXDSUATEK-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro CCn1c(S)nnc1COc1cc(C)c(Cl)c(C)c1 2522218 NKMALVBJLYOZCU-UHFFFAOYSA-N 297.811 3.436 0 50 CGAA in-vitro CC[C@H]1CCCCN1CCCNC(=O)c1ccc(F)cc1 13613587 IAUWCJDMNBWOOL-INIZCTEOSA-N 292.398 3.210 0 50 CGAA Cc1cc(C)cc(OC[C@@H](O)Cn2cnc3ccccc32)c1 15860712 RURKTJYZLWLFRP-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA Cc1cc(C)c(C)c(OCCCCN2CCOCC2)c1 19607373 SCZZMRSXERCOKF-UHFFFAOYSA-N 277.408 3.103 0 50 CGAA CC(C)[C@H]1CN(CCCN(C)C)C[C@@H](c2ccccc2)O1 1875246641 SVDRFDMXCGGRRH-MSOLQXFVSA-N 290.451 3.036 0 50 CGAA O=C(c1ccc(Br)cc1F)N1CCCCC1 19478406 ZBGVACBSPVNCMO-UHFFFAOYSA-N 286.144 3.214 0 50 CGAA in-vitro COc1ccccc1[C@H](O)CN[C@@H]1[C@@H]2CCC[C@@H]2C1(C)C 850425647 OITIMJGAQLYTPD-DUFGSWQCSA-N 289.419 3.143 0 50 CGAA C[C@@H]1C[C@@H](CN2CCC[C@H](c3ccncc3)CC2)CCO1 952880863 DPMNVHCFRVGRFD-IKGGRYGDSA-N 288.435 3.466 0 50 CGAA Cc1ccccc1OCCN1CCc2cc(O)ccc2C1 1875278898 UGYLEXLLOZLBBY-UHFFFAOYSA-N 283.371 3.138 0 50 CGAA c1cc(OC[C@@H]2C[N@]2C2CCC2)cc(-c2ccncc2)c1 1875378359 BATSTTOMQMQZHG-FXAWDEMLSA-N 280.371 3.364 0 50 CGAA CCc1nc(CN2CCC[C@@H]2c2cccnc2)cs1 346968518 KRIAJSAHMAJGIB-CQSZACIVSA-N 273.405 3.438 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1CC[C@H]2C[C@H]2C1 403702785 UZFSLKQNJKFPBP-AEJSXWLSSA-N 250.729 3.110 0 50 CGAA CN(Cc1noc(C2CCC2)n1)[C@H]1CCC(C)(C)C1 625386185 NBRRHGFBUXWEJS-LBPRGKRZSA-N 263.385 3.348 0 50 CGAA Cc1cc(C)nc(CN(C)[C@@H](C)CN2CCCCC2)c1 825148998 YYYBGLWROGHZTC-INIZCTEOSA-N 275.440 3.005 0 50 CGAA COc1c(F)cc(F)cc1-c1nncc(C)c1C 2100534637 RCJNXKYSWTZFST-UHFFFAOYSA-N 250.248 3.047 0 50 CGAA FC1(F)CC([C@@H]2CN([C@@H]3C[C@@H]3c3ccccc3)CCO2)C1 2325790878 RSBANAJJFXDFMV-OAGGEKHMSA-N 293.357 3.289 0 50 CGAA Cc1ccccc1[C@H](C)NC1=NC[C@H]2CC[C@H](C)CN12 2325863711 UOBJFKDTGJRHFG-AEGPPILISA-N 271.408 3.116 0 50 CGAA NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 34328 TUQJYIZPEFPZPA-HNNXBMFYSA-N 281.384 3.081 0 50 CGAA CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1 53713 YEYCMBWKTZNPDH-UHFFFAOYSA-N 261.365 3.153 0 50 CGAA Clc1ccc(OCc2nc(-c3cccnc3)no2)cc1 296456 KOLQOHGPLASEDQ-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA O=C(Cc1c(F)cccc1Cl)Nc1ccncc1 614955 BDWKYHGCHOGWBA-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA COC(=O)N[C@H]1c2ccccc2Oc2ccc(OC)cc21 618816 SDPORXUXLOMNFV-HNNXBMFYSA-N 285.299 3.246 0 50 CGAA c1ccc(OCCCc2nc(-c3ccccn3)no2)cc1 2433677 ILNAVOGOSIDGDH-UHFFFAOYSA-N 281.315 3.143 0 50 CGAA CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 2518361 WXHVQMGINBSVAY-UHFFFAOYSA-N 267.332 3.424 0 50 CGAA O=C(C1CCCC1)N1CCN(c2cccc(Cl)c2)CC1 2749046 RZCOPHGWAGOWTC-UHFFFAOYSA-N 292.810 3.179 0 50 CGAA COc1ccc(OCCOc2ccc(C)cc2OC)cc1 2985487 WVNLIJCCKMLUOL-UHFFFAOYSA-N 288.343 3.470 0 50 CGAA CCCC[C@@H](CC)CNC(=O)C(=O)Nc1cccc(F)c1 2994037 YYJRXPYDJNYABG-GFCCVEGCSA-N 294.370 3.097 0 50 CGAA CCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 3895401 OCAFIWOJCUIWQM-UHFFFAOYSA-N 250.386 3.055 0 50 CGAA O=C(c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 4703785 CZRDGRBGZYFFTF-UHFFFAOYSA-N 274.703 3.342 0 50 CGAA Cc1ccc(NC(=O)CCN2CCC[C@H](C)C2)cc1 4724914 VHHJIBFVHLXRRD-AWEZNQCLSA-N 260.381 3.056 0 50 CGAA N#CC1=C(O)c2ccccc2/C1=N\Nc1ccccc1 22204477 UAGVJCNDPINQPO-XDJHFCHBSA-N 261.284 3.309 0 50 CGAA O[C@@H](c1cccc(Cl)c1)c1nc(Cc2ccccc2)n[nH]1 65403352 JYIYEUYYVCPTQS-HNNXBMFYSA-N 299.761 3.131 0 50 CGAA COc1ccccc1OC[C@@H](C)N[C@H]1C[C@H](C)O[C@H](C)C1 252512241 OJYPVIJEDFAYFR-APIJFGDWSA-N 293.407 3.008 0 50 CGAA CC(=O)Oc1ccc(CC(=O)N(C)c2cccc(C)c2)cc1 253418678 VJZZOKXMYRZEFV-UHFFFAOYSA-N 297.354 3.126 0 50 CGAA FC1(F)Oc2cc(Cl)c(Br)cc2O1 34657167 XTQZJIDYGRBKKT-UHFFFAOYSA-N 271.444 3.424 0 50 CGAA Cc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)s1 216213364 QWVMDHSHIJIJFX-AWEZNQCLSA-N 287.384 3.100 0 50 CGAA CC(C)(C)ONC(=O)c1ccc(-c2cscn2)cc1 156037513 ZLJMAIIOAHMWMB-UHFFFAOYSA-N 276.361 3.270 0 50 CGAA CN(C)C(=O)CCc1cccc(NC(=O)OC(C)(C)C)c1 30766264 GGDPRNXJQWIBFI-UHFFFAOYSA-N 292.379 3.054 0 50 CGAA C[C@H](c1ccncn1)N(C)Cc1ccc2c(c1)CC(C)(C)O2 215067110 FSGBPEMJHZKMGB-CYBMUJFWSA-N 297.402 3.383 0 50 CGAA CO[C@H](C(=O)Nc1sccc1C(=O)C(C)(C)C)C1CC1 331895711 MXTWUHREUAVTMC-NSHDSACASA-N 295.404 3.340 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)NCC1=CCCCC1 72437832 SQXKLHLCIXHEQQ-CYBMUJFWSA-N 259.349 3.071 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(-c2ccnc3c2ccn3C)cc1 72158988 WLDZCOKXNVWBMD-LBPRGKRZSA-N 293.370 3.437 0 50 CGAA CCc1cc2c(NN)nc(-c3ccccc3)nc2s1 41090408 KMIADIOSAJYMAW-UHFFFAOYSA-N 270.361 3.206 0 50 CGAA N[C@H]1CCCCN(Cc2cc(C3CCCCC3)no2)C1 82098948 WYBMXEIKIIXDCS-AWEZNQCLSA-N 277.412 3.036 0 50 CGAA CCc1ccc2c(c1)C=C(C(=O)O)[C@H](C(F)(F)F)O2 44127101 WBAUJPYWZXLTGY-LLVKDONJSA-N 272.222 3.040 0 50 CGAA Cc1c[nH]nc1CNc1ccc2nc(C3CC3)oc2c1 289411550 BMPSWOIEMBTVOC-UHFFFAOYSA-N 268.320 3.349 0 50 CGAA Cc1nnc(CN2C[C@H](c3ccccc3)C(C)(C)C2)s1 334482203 WHRNHVDLBGRHBF-CQSZACIVSA-N 287.432 3.472 0 50 CGAA CC(F)(F)CCCNC(=O)c1cc(-n2cccc2)ccn1 295656249 VKJVLCSFACGBTE-UHFFFAOYSA-N 293.317 3.038 0 50 CGAA O=C(NC[C@@H]1CCC[C@H]1c1ccccc1)Nc1ccncn1 297017635 VZVBMUPNKTWFHW-GJZGRUSLSA-N 296.374 3.182 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1cc(-c2ccccc2)no1 822699281 PYCMRGSBSBWKEY-ZDUSSCGKSA-N 268.316 3.132 0 50 CGAA CCC(CC)(CO)CN(C)C(=O)c1sccc1Cl 952981846 WSQLLPCYMISTHQ-UHFFFAOYSA-N 289.828 3.272 0 50 CGAA CCC[C@H]1CN(Cc2cccc(Cl)c2)C[C@@H]1NC(C)=O 1565529760 SKHLZABTZXIBHI-HOCLYGCPSA-N 294.826 3.077 0 50 CGAA O=C(C[C@@H]1C=CCC1)N(c1ccccc1)[C@@H]1CCOC1 170612117 YBWWHFFJTNWJDS-GDBMZVCRSA-N 271.360 3.165 0 50 CGAA O=C(N=c1cc[nH]cc1)[C@@H]1CCC[C@H]1Cc1ccccc1 665532378 ILHPBMRHMPHKBM-DOTOQJQBSA-N 280.371 3.101 0 50 CGAA Cc1nc2cc(Br)c(Br)cc2[nH]1 196743075 VRHINYYCVCHKEF-UHFFFAOYSA-N 289.958 3.396 0 50 CGAA C[C@@]1(C(=O)N2CC=C(c3cccnc3)C2)C[C@H]2CC[C@H]1C2 1615550986 WCSTWWYJFCEIAF-QANKJYHBSA-N 282.387 3.134 0 50 CGAA COc1nc2ccccc2cc1-c1cncc(F)c1 1875242760 ADWVHHCQOCQWAA-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA Cc1c(F)ccc(-c2cccc3c(=N)cc[nH]c23)c1O 1772712857 SHABDBWAUMZAFF-UHFFFAOYSA-N 268.291 3.467 0 50 CGAA Cc1ccc(OCCOCCN2CCCC2)c(Cl)c1 5538847 AIQFGHKESOSEAX-UHFFFAOYSA-N 283.799 3.140 0 50 CGAA O[C@@H](Cc1ccccc1)C1CCN(C[C@@H]2CC23CCC3)CC1 19229112 ZZAPDSQVUPAWDJ-OALUTQOASA-N 299.458 3.492 0 50 CGAA O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCCCC1 6729138 DVKICHQAQVSIIJ-UHFFFAOYSA-N 276.424 3.398 0 50 CGAA OCCN(Cc1cccnc1)Cc1csc2ccccc12 305058785 DSFZMPIZKLVHTB-UHFFFAOYSA-N 298.411 3.291 0 50 CGAA COc1ccccc1CN(C)C(=O)c1cccs1 22523989 FUFJUIOXFDACLU-UHFFFAOYSA-N 261.346 3.029 0 50 CGAA CCCOC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 1807996 IJEIISYFWGGLPJ-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)NC1CCCC1 2764289 HAOISYGTCHOBFE-SNVBAGLBSA-N 267.756 3.166 0 50 CGAA COc1c(CN[C@@H](C)c2cnc[nH]2)oc2ccccc12 1875285044 AVMIKWJCRBZFGJ-JTQLQIEISA-N 271.320 3.015 0 50 CGAA O=C(c1ccc2cc[nH]c2c1)N1CC2(C[C@@H]2C(F)(F)F)C1 1875308603 NVPDUKNRMTYANB-LBPRGKRZSA-N 294.276 3.192 0 50 CGAA CCOC(=O)c1cnn2c([C@]34CCCC[C@@H]3C4)cccc12 1875304617 PUMUCHDKGCOKFA-PXAZEXFGSA-N 284.359 3.343 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)[C@H]3[C@@H](C)[C@H]3C)cc2)c1C 2325784802 KJMPOPLKSOZDFS-CULMDFNYSA-N 283.375 3.330 0 50 CGAA COc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1OC 58774 IPFGKIZLLKODSG-ZDUSSCGKSA-N 299.370 3.237 0 50 CGAA biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 102568 UTYRQPFZVAGFJY-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA Cc1cc(Br)c(C)nc1Br 330975 IMCRHWXLCJFQPA-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA Cc1ccc(-c2[nH]c(-c3ccccc3O)[n+]([O-])c2C)cc1 389951 SPUHYIISANACSM-UHFFFAOYSA-N 280.327 3.305 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C)c1 397899 OIDLWOZQUQGXCG-STQMWFEESA-N 275.348 3.133 0 50 CGAA Cn1c(-c2ccc(Br)o2)nc2cc(N)ccc21 409401 FQGYJZJJVUXFKC-UHFFFAOYSA-N 292.136 3.178 0 50 CGAA COc1ccc(NC(=O)N(C)c2ccccc2)cc1 472688 SRUJTAZCYYQAQC-UHFFFAOYSA-N 256.305 3.364 0 50 CGAA O=C(Nc1ccc(F)cc1)C(Cl)(Cl)Cl 1732237 LITIWTUEINGYRF-UHFFFAOYSA-N 256.491 3.134 0 50 CGAA c1nc(CC2CC2)c(-c2ccc(N3CCOCC3)cc2)o1 2356136452 VJAPKOCZARYTKX-UHFFFAOYSA-N 284.359 3.131 0 50 CGAA O=C(Nc1ncccn1)C(c1ccccc1)c1ccccc1 2754190 YRTOETOBFKMZLJ-UHFFFAOYSA-N 289.338 3.247 0 50 CGAA COc1ccccc1N1C(=S)NC(C)(C)C=C1C 3159699 ZJUMNHQSUJLSRH-UHFFFAOYSA-N 262.378 3.072 0 50 CGAA CCC(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 4740587 YKCNQGMGFIBIIT-UHFFFAOYSA-N 288.391 3.488 0 50 CGAA CC(=O)O[C@H](C(=O)c1ccc(N(C)C)cc1)c1ccccc1 6238593 KJIXWDLLNFAERA-SFHVURJKSA-N 297.354 3.240 0 50 CGAA CCN(Cc1ccncc1)C(=O)c1csc(C)c1 6699746 IHHNVTAOQOWDDY-UHFFFAOYSA-N 260.362 3.114 0 50 CGAA CC(C)c1cccc(C(C)C)c1NS(C)(=O)=O 6700257 AVIZANWBOIEVFT-UHFFFAOYSA-N 255.383 3.305 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)C2CCCCC2)c1 7801416 HMFVQAOJCOJBEX-UHFFFAOYSA-N 275.348 3.300 0 50 CGAA CC[C@@H](C)N(Cc1cccnc1)C(=O)c1cncc(C)c1 55386143 CNZSFIXRCULWBR-CQSZACIVSA-N 283.375 3.226 0 50 CGAA Cc1noc2nc(C(C)C)cc(C(=O)Nc3ccccn3)c12 9314264 YGIQNLWPKKNXTL-UHFFFAOYSA-N 296.330 3.302 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN2CCC(O)CC2)o1 225532991 BVNANDVULOEMJL-UHFFFAOYSA-N 289.350 3.351 0 50 CGAA Oc1ccccc1C1=C[C@H](c2ccccc2)n2ncnc2N1 100702339 ZRGZHXXAKNUKHD-OAHLLOKOSA-N 290.326 3.040 0 50 CGAA COC(=O)c1ccc2oc(-c3ccccn3)cc2c1 114957414 ZQNCOAVQNZSKOQ-UHFFFAOYSA-N 253.257 3.281 0 50 CGAA Cc1ccc(C)c(N2CCN(Cc3cccc(O)c3)CC2)c1 23281912 YUZIFQHHKORSDI-UHFFFAOYSA-N 296.414 3.331 0 50 CGAA C[C@H](c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O 100562301 PUKRDCGVHPWFQD-CJNGLKHVSA-N 279.339 3.370 0 50 CGAA CCCCC(=O)Nc1ccccc1C(=O)N1CCCCC1 22466876 GGNBLJZDXWKFTR-UHFFFAOYSA-N 288.391 3.441 0 50 CGAA CCC(=O)N1CCC[C@H](CCc2ccccc2F)C1 65397592 JBTPGPOQHDGGQK-CYBMUJFWSA-N 263.356 3.407 0 50 CGAA COc1cc(N2CCCC[C@@H]2C(F)(F)F)ccc1N 85652835 CWPDBGKORATZLE-GFCCVEGCSA-N 274.286 3.199 0 50 CGAA CCOC(=O)c1c(C)c2cc(Cl)ccc2n1C 34925381 KBTADIMUUPPIHW-UHFFFAOYSA-N 251.713 3.317 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H]1c1ccccc1 79036853 JNMGJNQZIAVFJE-QWHCGFSZSA-N 291.347 3.069 0 50 CGAA Cc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)[nH]c1C 363380666 PBZBQRXUJNHLEO-UHFFFAOYSA-N 280.331 3.274 0 50 CGAA CO[C@@H]1CCC[C@@H](N[C@H]2CCCc3c(O)cccc32)C1 253415918 CMMKYZIQGNSMHB-IOASZLSFSA-N 275.392 3.317 0 50 CGAA c1ccc(-n2cc(-c3nc([C@@H]4CCOC4)cs3)cn2)cc1 357741503 KYKDZJBAQYGABG-GFCCVEGCSA-N 297.383 3.500 0 50 CGAA CC(C)CNC(=O)N1CCC[C@H]1c1cc(C(C)C)on1 35511430 OGPPKZLPAOCRAH-ZDUSSCGKSA-N 279.384 3.301 0 50 CGAA CCOc1ccccc1CC(=O)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 71746024 PEBBHOIVLJSXIL-MDBPOYHNSA-N 299.414 3.132 0 50 CGAA Cc1ccc(Cl)c(NC(=O)CSc2ncccn2)c1 71257991 WWFNTUAKDGVAOK-UHFFFAOYSA-N 293.779 3.169 0 50 CGAA CN(C)c1nc(N2CCCCCC2)nc2ccccc12 41147199 MVHZGDLWIPBZKF-UHFFFAOYSA-N 270.380 3.076 0 50 CGAA COc1cccc(Nc2nc(N(C)C)c3ccccc3n2)c1 41146941 VZKVSRRXDNFUQU-UHFFFAOYSA-N 294.358 3.448 0 50 CGAA Cc1nc(C)c(CNC(=O)c2ccc(C)n2C(F)F)s1 426372160 DLMUCCAOERULBH-UHFFFAOYSA-N 299.346 3.195 0 50 CGAA COC(=O)c1cncc(-c2ccc(C)c(Cl)c2)c1 97757228 AAACCGHSDZPKDV-UHFFFAOYSA-N 261.708 3.497 0 50 CGAA CC[C@H](c1cccnc1)N(C)C(=O)c1cccc(C(=O)O)c1 97743361 FETVCNUCFYJRLJ-OAHLLOKOSA-N 298.342 3.003 0 50 CGAA COCCC[C@@H]1CCCCN1C(=O)c1csc(C)c1 91320446 PPDZVHDOJUNFPS-AWEZNQCLSA-N 281.421 3.478 0 50 CGAA Cc1n[nH]c(CN2CCC[C@@H]2c2nccs2)c1Cl 97759363 CTIWWJGKBXLUFN-SNVBAGLBSA-N 282.800 3.165 0 50 CGAA Cc1ccc2ccccc2c1NC(=O)N1CC[C@@H](N(C)C)C1 95518872 AHNBOCAIKASENW-OAHLLOKOSA-N 297.402 3.316 0 50 CGAA COc1cc(OC)cc(-c2cn(C(F)F)nc2C)c1 96164877 PPYMIQPUHIQJOO-UHFFFAOYSA-N 268.263 3.271 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1ccc3nc[nH]c3c1)C2 95512655 HRKYQKJISHGLOV-ZDUSSCGKSA-N 294.354 3.365 0 50 CGAA COc1cccc(CN(C[C@H]2CC[C@@H](N)CC2)C2CC2)c1 247871467 DMCXOZZPVMMTMT-FZNQNYSPSA-N 288.435 3.177 0 50 CGAA CCOc1c(O)cc(Cl)cc1Br 261494228 SGCZWVSWNLMBOG-UHFFFAOYSA-N 251.507 3.207 0 50 CGAA Clc1ccc2nc(CN[C@@H]3CCCSC3)[nH]c2c1 584892207 MYODGGXHFAAXIY-SNVBAGLBSA-N 281.812 3.202 0 50 CGAA Cc1ccc(-c2[nH]c(=N)ccc2Br)cc1 585672435 IFBPKJQBVHWIHZ-UHFFFAOYSA-N 263.138 3.232 0 50 CGAA CC(C)(C)n1nc(-c2ccco2)nc1-c1ccc(CN)cc1 952871799 BRMZURHSBDAYFH-UHFFFAOYSA-N 296.374 3.419 0 50 CGAA C[Si](C)(C)c1ccc(Br)nc1Cl 169794078 KFYYIXMSPIHUDT-UHFFFAOYSA-N 264.626 3.043 0 50 CGAA in-vitro CCOc1ccc2nc(SCc3ncccn3)[nH]c2c1 170610945 DNOJTVNTONOYNC-UHFFFAOYSA-N 286.360 3.044 0 50 CGAA CC(=O)c1ccc(NC(=O)CCN2CCCC[C@H]2C)cc1 170621840 ZLFWIBYNFALAQH-CYBMUJFWSA-N 288.391 3.092 0 50 CGAA CCc1csc(N2CC[C@@H](Oc3ccccc3)C2)n1 664567547 BUQKIMOJGRFGDS-CQSZACIVSA-N 274.389 3.363 0 50 CGAA COc1cc(SC)ccc1NCc1cccnc1 194497524 OWYFWLKWKHOLKB-UHFFFAOYSA-N 260.362 3.424 0 50 CGAA Cc1nccnc1[C@@H](C)NC(=O)c1cc2cccc(C)c2o1 1611162344 HOOVKDKSRYHNJX-GFCCVEGCSA-N 295.342 3.331 0 50 CGAA CCN1CCC(Nc2ccc(SC)cc2)CC1 758151 LAOBCHGUMNEHNS-UHFFFAOYSA-N 250.411 3.305 0 50 CGAA C/C(=C/c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 466144 VWRKDHOBBHMHIJ-LCYFTJDESA-N 295.338 3.135 0 50 CGAA COC(=O)c1ccc(Br)c2ccccc12 15021098 NSWYFJWAOXYZDF-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA in-vitro C=CC(=O)Nc1ccc(N2CCC(C)CC2)cc1C(C)=O 1772718320 KLXACIWSCDAOJP-UHFFFAOYSA-N 286.375 3.250 0 50 CGAA CCOc1cccc(CNC)c1OCc1ccccc1 5906979 HGFLNMHSJCBHED-UHFFFAOYSA-N 271.360 3.384 0 50 CGAA CCCN(CCC)S(=O)(=O)c1cc(C)c(C)cc1OC 16578797 VUDDAJNWGUQNLI-UHFFFAOYSA-N 299.436 3.123 0 50 CGAA N=C1N=C(Nc2cccc3ccccc23)NC2(CCCC2)N1 19326925 SHDBZSCCMYSPIQ-UHFFFAOYSA-N 293.374 3.006 0 50 CGAA CCc1ccc(F)cc1C(=O)N[C@@H](C)c1c(C)n[nH]c1C 910091023 QENIJNHMVCGYAX-VIFPVBQESA-N 289.354 3.219 0 50 CGAA O=C(Nc1cccnc1)N1CCC[C@H]1CCc1ccccn1 1875282579 KHQBWMOMTGTNQQ-INIZCTEOSA-N 296.374 3.106 0 50 CGAA Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)ccc1Cl 135645443 PFCIMDINKOZIRE-UHFFFAOYSA-N 295.766 3.022 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CCCCC1 3623571 CSIFEVXVNDQGPR-UHFFFAOYSA-N 284.359 3.108 0 50 CGAA Cc1cc(=O)n2c3ccccc3nc2n1CCC(C)C 13636988 JQDFWSXBZJXGCO-UHFFFAOYSA-N 269.348 3.004 0 50 CGAA Cc1nnnn1-c1ccc(-c2cccc3c2CCC3)cc1 2325868881 OOHRXMSGRNGNBF-UHFFFAOYSA-N 276.343 3.126 0 50 CGAA CCOc1ccccc1NS(=O)(=O)c1ccc(C)cc1 130296 QPQWPJYPQYYDQI-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA C[C@H](O)c1nc2ccccc2n1Cc1ccccc1 239724 LKEHINZOIKHAIM-LBPRGKRZSA-N 252.317 3.138 0 50 CGAA CN(CCOC(=O)c1ccc(F)cc1)Cc1ccccc1 301732 VTVMLLHUCHVGGD-UHFFFAOYSA-N 287.334 3.115 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)cc1 309538 KUASOOBNZUHHCH-CQSZACIVSA-N 287.359 3.200 0 50 CGAA CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccccc1C 315667 UNCXKTSFZNBZDE-CYBMUJFWSA-N 290.432 3.274 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)c2cccs2)c1 316764 SFJMHUZVVYAMHL-UHFFFAOYSA-N 274.345 3.349 0 50 CGAA CCC(CC)C(=O)Oc1ccc2c(C)cc(=O)oc2c1 384169 ZIQZBMDKSMYOQW-UHFFFAOYSA-N 274.316 3.443 0 50 CGAA COCc1cccc(NC(=O)CCc2ccccc2)c1 617979 MPPKHVSKIQPZPW-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA CCNC(=O)N(Cc1ccccc1)Cc1ccccc1 1319403 VGNVMNVYSOKMKC-UHFFFAOYSA-N 268.360 3.418 0 50 CGAA C[C@@H]1CCCN(CCCOc2ccccc2F)C1 2823084 DSJJIGQIXGIFED-CYBMUJFWSA-N 251.345 3.327 0 50 CGAA COc1ccc(NC(=O)Oc2ccc(OC)cc2)cc1 4827030 RVVATBOPKMFWDB-UHFFFAOYSA-N 273.288 3.315 0 50 CGAA Cc1ccc(CNC(=O)Nc2ccccc2F)cc1 6699800 MTBRTMIWEYINOZ-UHFFFAOYSA-N 258.296 3.456 0 50 CGAA CCC(=O)Nc1cccc(C(=O)NCCc2ccccc2)c1 6702896 LETUAMJQRXRCKD-UHFFFAOYSA-N 296.370 3.008 0 50 CGAA biogenic CCOc1ccc(-c2cc(C(=O)N3CCCCC3)[nH]n2)cc1 6942484 FJPRRIHKQCFGJJ-UHFFFAOYSA-N 299.374 3.102 0 50 CGAA c1cncc(CN(Cc2ccsc2)C[C@@H]2CCOC2)c1 55343101 HAUNYQXLOZOHHF-HNNXBMFYSA-N 288.416 3.182 0 50 CGAA C[C@H](c1ccccc1)n1c(CCO)nc2ccccc21 8786063 YSZHVJSNEBDICA-CYBMUJFWSA-N 266.344 3.180 0 50 CGAA O=c1[nH]c(-c2ccccc2Cl)nc2ccccc12 9968874 CYFBBWSUIVQAFO-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA COc1ncccc1-c1ccc(CN2CCCC2)cc1 65455480 FNDRBKGFFIMEEJ-UHFFFAOYSA-N 268.360 3.353 0 50 CGAA Cc1ccccc1-c1noc(CN(C)[C@@H](C)c2ccon2)n1 65405494 HCDHLGFBEPCNSF-LBPRGKRZSA-N 298.346 3.226 0 50 CGAA CN(C(=O)c1onc2ccccc12)C1Cc2ccccc2C1 67691741 ZAORLJWLRAGYME-UHFFFAOYSA-N 292.338 3.067 0 50 CGAA O=C(Nc1cccc(N2CCCC2=O)c1)[C@@H]1C[C@H]2CC[C@H]1C2 302851781 AFPPNHOTFIHPPC-HEHGZKQESA-N 298.386 3.188 0 50 CGAA CC(C)Cc1nn(-c2ccccc2)c(N)c1Br 71792219 PBTXYRKCDOMIMF-UHFFFAOYSA-N 294.196 3.416 0 50 CGAA CC(=O)Nc1cccc(-c2ccc(N(C)C(C)=O)cc2)c1 32517810 VFPOYZTXUOXDLH-UHFFFAOYSA-N 282.343 3.295 0 50 CGAA CC(C)C[C@@H]1COCCN1C(=O)NC[C@H]1CCC[C@@H](C)C1 230211913 MLSFLRQMPYULBT-OWCLPIDISA-N 296.455 3.269 0 50 CGAA CCc1nnc(S)n1-c1cc(Cl)cc(Cl)c1 6395434 QTWKYIZHDUXDGG-UHFFFAOYSA-N 274.176 3.425 0 50 CGAA CCc1ccc(O[C@H](C)C(=O)NCc2cccs2)cc1 6709613 MMHNOGNMXZQJBF-GFCCVEGCSA-N 289.400 3.394 0 50 CGAA O=C(Nc1cnc2ccccc2c1)[C@H]1CCCC[C@H]1C(=O)O 314485045 MHHZEUVDXMNPQR-UONOGXRCSA-N 298.342 3.064 0 50 CGAA COc1cccc2c(N3CCC[C@H](F)C3)nccc12 450496276 AEFYQDYHNCRTQE-NSHDSACASA-N 260.312 3.182 0 50 CGAA Cc1nccc(N(C)[C@H]2C[C@@H](Oc3ccccc3)C2(C)C)n1 239352330 ABSRFNCGKAPFBO-JKSUJKDBSA-N 297.402 3.467 0 50 CGAA CCc1ncnc(N2CC(C)(C)[C@@H]2c2ccncc2)c1F 242273526 YDLXTWVYFYLKOY-AWEZNQCLSA-N 286.354 3.161 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1CCC[C@H]1c1cccnc1 339245192 GPZAXBUMXCNDMH-PBHICJAKSA-N 296.370 3.213 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 239038494 DHUFVVDVTCDVHC-GFLQDLJJSA-N 298.474 3.028 0 50 CGAA CC1(C)C[C@@H](C(=O)NCc2cccc(Cl)c2F)CCO1 97805783 LFYMETCCSFGIFC-JTQLQIEISA-N 299.773 3.301 0 50 CGAA CCCCNC(=O)Nc1ccc(-c2ccc(N)cn2)cc1 96131515 BYCUUATYXRTLGI-UHFFFAOYSA-N 284.363 3.252 0 50 CGAA O=C(N[C@H]1CC12CCCCC2)c1cccnc1N1CCCC1 180660070 DHNVWABJOFABGU-HNNXBMFYSA-N 299.418 3.134 0 50 CGAA CCCN(Cc1ccsc1)Cc1cc(O)c(OC)cn1 244678545 IFOORXLJNWFFTQ-UHFFFAOYSA-N 292.404 3.270 0 50 CGAA CCn1cc(C(=O)N(C)[C@@H]2CCC[C@H]2c2ccccc2)cn1 297143368 IHGCLVIZRSNBNF-DLBZAZTESA-N 297.402 3.311 0 50 CGAA CCn1nc(C)c2ccc3c4c(cc(C=O)c1c24)CC3 670417814 JEHFHGWHSRFNDA-UHFFFAOYSA-N 264.328 3.429 0 50 CGAA CC(=O)c1ccc(C(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)s1 1565512809 YBFQLRMKIRWJSD-QWHCGFSZSA-N 289.400 3.379 0 50 CGAA Cc1nscc1C(=O)OCc1cnc(-c2ccco2)o1 170594017 NEJKXCUWQSDXHG-UHFFFAOYSA-N 290.300 3.057 0 50 CGAA CCOC(C)(C)CN[C@@H]1CCCNc2ccccc21 193324955 RVNOMIKTUOWXEH-OAHLLOKOSA-N 262.397 3.338 0 50 CGAA Cc1cccc(NC(=O)N2CCCC[C@H]2Cn2cccn2)c1 584907866 XHAOCCGDZDXFEN-INIZCTEOSA-N 298.390 3.278 0 50 CGAA Cc1nc(CN2CCSC3(CCCCC3)C2)[nH]c1C 585123828 CSHNRBTZDNKMCE-UHFFFAOYSA-N 279.453 3.278 0 50 CGAA C1CCN(C2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)CC1 101176759 NEIRHHUOEXWQHS-YQQAZPJKSA-N 262.441 3.125 0 50 CGAA CCc1ccc(CN[C@H](C)c2c(C)nn(C)c2C)cc1 222052792 DWYCIHQFZYDWAR-GFCCVEGCSA-N 271.408 3.450 0 50 CGAA O=C1CN(C2CCC2)C(=O)N1c1ccc(Cl)c(Cl)c1 225452779 NMPLTINOMJSWTB-UHFFFAOYSA-N 299.157 3.315 0 50 CGAA C[C@@H](Nc1ccnc(C2CC2)n1)c1cccc(O)c1 112555025 MDFRGUGSJBBKGJ-SNVBAGLBSA-N 255.321 3.233 0 50 CGAA COC(=O)c1cc(F)cc(OCc2ccccc2)c1 1772572544 INPSOPFODIXRHG-UHFFFAOYSA-N 260.264 3.191 0 50 CGAA COc1cc(CNCc2cccs2)cc(OC)c1OC 5019298 FGPFDEZIGQGPRX-UHFFFAOYSA-N 293.388 3.064 0 50 CGAA CCC(=O)Nc1cccc(OC(=O)c2ccccc2)c1 12137756 ZYGPURFIGVHBAN-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA CCCCOc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 13303711 UPTWOTGZHFVAKW-UHFFFAOYSA-N 273.336 3.001 0 50 CGAA CC(C)CCNCc1cccc(Oc2ncccn2)c1 13724581 WMWGDIKPJBVUDG-UHFFFAOYSA-N 271.364 3.405 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)c1ccc(C)o1 16604185 HDOBMMQKBFTDLB-UHFFFAOYSA-N 255.317 3.489 0 50 CGAA C[C@@H]1OCC[C@]1(C)NC(=O)Nc1ccc(C2CCC2)cn1 333606167 DLEYWNCYLQQFKB-ZBEGNZNMSA-N 289.379 3.038 0 50 CGAA O=C(O)c1ccc(CN2CCC[C@H]2c2ccncc2)cc1 263562393 CRTVGEVFALXYDS-INIZCTEOSA-N 282.343 3.117 0 50 CGAA O=C(NCc1ccccc1)c1cc(-c2cccs2)on1 3908457 NHTJXTSKLXVCAI-UHFFFAOYSA-N 284.340 3.333 0 50 CGAA Cc1ccc([C@H](NCc2cnc(C)o2)C(F)(F)F)o1 930890964 YBRZKVXSWFQZNJ-NSHDSACASA-N 274.242 3.278 0 50 CGAA Fc1ccc2nc[nH]c2c1-c1nc(C2CCC2)no1 1775986736 VCDSFLOUJGEKBJ-UHFFFAOYSA-N 258.256 3.020 0 50 CGAA Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@]2(C)C1=O 100055312 ATJANIVCESAREL-NUXNZHGMSA-N 281.355 3.005 0 50 CGAA C[C@H]1Oc2ccccc2O[C@@]1(O)c1ccc2ccccc2n1 44224 ULCJRBJBKONOJK-KZULUSFZSA-N 293.322 3.240 0 50 CGAA CC(=O)Nc1cc(Br)ccc1OC(F)(F)F 157224 LKKZGGNYYLEERH-UHFFFAOYSA-N 298.058 3.306 0 50 CGAA CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)cc1 247536 HIWVFRYHSQCMNQ-UHFFFAOYSA-N 297.420 3.039 0 50 CGAA O=C(NCc1ccco1)c1cccc2ccccc12 329810 WAGGSZIYRDGEAX-UHFFFAOYSA-N 251.285 3.363 0 50 CGAA CCC(CC)NC(=O)c1cccc(Br)c1 456918 SOFVIJAAWIYFJN-UHFFFAOYSA-N 270.170 3.368 0 50 CGAA CSc1ccccc1NC(=O)c1c(C)noc1C 1055917 MZTXHSDLDYVFIW-UHFFFAOYSA-N 262.334 3.266 0 50 CGAA Cc1ccc(C)c(-c2nc3ccccn3c2C=O)c1 1527063 FKEJTILFXONHSM-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA O=C(O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2338627 WUEFCEKTVQAEET-UHFFFAOYSA-N 289.241 3.032 0 50 CGAA COc1ccc(CNC(=O)Cc2ccc(C)c(C)c2)cc1 6378104 JVAFLMZDEIZDPB-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA CCCCc1ccc(NC(=O)N2CCN(CC)CC2)cc1 6653106 QCFOBEZJYXKBRN-UHFFFAOYSA-N 289.423 3.199 0 50 CGAA CCc1ccc(OCC(=O)n2nc(C)c(C)c2C)cc1 10155595 BVNWJPLFAZKSMF-UHFFFAOYSA-N 272.348 3.090 0 50 CGAA CN1CCN(Cc2cc(-c3ccco3)on2)c2ccccc21 111303365 NUGPUXRAUZVFSQ-UHFFFAOYSA-N 295.342 3.391 0 50 CGAA Cc1ccc(NC(=O)NCC(F)(F)F)cc1OC(F)F 114779762 MSKIPSNLIVRKHE-UHFFFAOYSA-N 298.211 3.280 0 50 CGAA O=C(c1ccccc1)[C@@H]1CC[C@@H](C(=O)c2ccccc2)C1=O 100475179 GKAMWXSVEFELHK-HOTGVXAUSA-N 292.334 3.348 0 50 CGAA COc1ccccc1C(C)(C)NC(=O)OC(C)(C)C 67802728 GIJBASGVOVWEJD-UHFFFAOYSA-N 265.353 3.455 0 50 CGAA CCn1ncc2[nH]c(-c3ccc([C@@H](C)N(C)C)cc3)nc21 20536400 RUAKHOXRZODMHH-LLVKDONJSA-N 283.379 3.069 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1ccc2c(c1)CCO2 67934332 IWQONYVPAWINEM-CYBMUJFWSA-N 285.391 3.154 0 50 CGAA CC(C)(C)CN[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 217892220 USNILLZDFJEBTP-OLZOCXBDSA-N 284.444 3.458 0 50 CGAA c1ccc2[nH]c(C[C@H]3CCCN(c4ccncc4)C3)nc2c1 77321134 FJGWGSCUCPMHED-CQSZACIVSA-N 292.386 3.417 0 50 CGAA COc1cccc([C@@H]2C[C@@H](C)CN2Cc2cnn(C)c2)c1 328587288 VYHBPWSGRZIAMS-DYVFJYSZSA-N 285.391 3.012 0 50 CGAA CCONC(=O)N[C@@H](c1ccc(Cl)cc1)C(F)(F)F 153759684 YIMWDQHSWJTEKL-VIFPVBQESA-N 296.676 3.194 0 50 CGAA Cc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCCC2)c1 30858945 JPNHFWANVUJBPE-CQSZACIVSA-N 261.365 3.002 0 50 CGAA CC(C)Oc1nccnc1N1CCC[C@@H]1c1cccnc1 368338929 IFUKPWSHYOHWJL-CQSZACIVSA-N 284.363 3.000 0 50 CGAA CCOc1cccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)c1 72117677 JJBXLKOPFLGSHC-CQSZACIVSA-N 299.374 3.337 0 50 CGAA CCc1ncc(CN[C@@H]2CCCc3c(O)cccc32)o1 453355582 DIGHKICCMUMSGI-CQSZACIVSA-N 272.348 3.110 0 50 CGAA CN(Cc1ccon1)Cc1ccccc1Br 172382954 SOGSXNBANNJTSM-UHFFFAOYSA-N 281.153 3.069 0 50 CGAA COc1ccc(-c2ccc(C(C)C)nn2)c(-n2cccn2)c1 426443137 ZVPUAHHRSPLGLT-UHFFFAOYSA-N 294.358 3.461 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2ccccn2)C1 91624729 JHNNHEFGIXHXSK-KRWDZBQOSA-N 274.408 3.012 0 50 CGAA O=C(C[C@@H]1CCCO1)Nc1cccnc1-c1ccccc1 179367517 XZAAJMNGJMZTOT-AWEZNQCLSA-N 282.343 3.256 0 50 CGAA Cc1nc(-c2ccc(CO)cc2)n(Cc2ccccc2C)n1 96163119 STTBGXUMGQBXSU-UHFFFAOYSA-N 293.370 3.103 0 50 CGAA CC1(C)CC[C@@H](C(=O)Nc2c[nH]nc2-c2ccccn2)C1 541030267 QWLPCZOELVJCLH-LLVKDONJSA-N 284.363 3.237 0 50 CGAA O=C(NC1CCCC1)c1cccc(-n2cccc2)c1 12534123 FNYHDXQEXINDGI-UHFFFAOYSA-N 254.333 3.150 0 50 CGAA CC[C@H]1CN(Cc2ccncc2)Cc2cc(OC)ccc2O1 299784945 PPAXDEDEFHVICB-INIZCTEOSA-N 298.386 3.263 0 50 CGAA O=C(C[C@H]1OCc2ccccc21)Nc1ccc(F)cc1 1349332791 MUGSJJCYUXFLHU-OAHLLOKOSA-N 271.291 3.426 0 50 CGAA CC(C)(C)OC(=O)Nc1n[nH]c2cc(F)ccc12 89196007 KDUYTDJDFFONOE-UHFFFAOYSA-N 251.261 3.049 0 50 CGAA in-vitro CO[C@@H]1CC[C@H](NC(=O)Nc2cc(C)cc3cccnc23)C1 189756523 OLPKQQXRZAENLQ-UONOGXRCSA-N 299.374 3.232 0 50 CGAA CN(CCc1ccccc1F)C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 731593465 WOOQNYOYCVIZQK-AEGPPILISA-N 273.351 3.039 0 50 CGAA Clc1ccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cc1 1875272160 OYKOWISSGHNPGS-UHFFFAOYSA-N 293.157 3.299 0 50 CGAA Fc1ccc2[nH]c(CNC3CSCCSC3)cc2c1 1506405049 KPLSSUXEYXGZDP-UHFFFAOYSA-N 296.436 3.245 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1 12648266 IJLXSEZUQISPRL-OAHLLOKOSA-N 290.407 3.176 0 50 CGAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cccc(Cl)c1 17987957 VSLCGQVZDUGCLD-VXGBXAGGSA-N 263.724 3.020 0 50 CGAA O=C(N[C@@H]1CCOC2(CCCCC2)C1)N1C[C@H]2CC[C@H]1C2 225301675 SVYHRTRPCUKMCX-ZNMIVQPWSA-N 292.423 3.062 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)Cc2c(C)n[nH]c2C)cc1 336519862 SBYJHDVNQCMRGF-KRWDZBQOSA-N 297.402 3.241 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1Cc1ccccc1 15446022 LQBXEVOJCOQNTJ-AWEZNQCLSA-N 289.375 3.198 0 50 CGAA in-vitro c1ccc(-c2cc(Nc3cnn(CC4CC4)c3)ncn2)cc1 1162631203 DJVWAZNDYYEUHN-UHFFFAOYSA-N 291.358 3.494 0 50 CGAA Oc1nc(-c2cc[nH]n2)nc2sc3c(c12)CCCCC3 952993563 OZQAKBWTXJAGPL-UHFFFAOYSA-N 286.360 3.056 0 50 CGAA C=CC(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1 1875374912 JMXOMQLREQGZNC-UHFFFAOYSA-N 294.398 3.217 0 50 CGAA Cc1cc(=O)oc2c1ccc1oc([C@@H](C)O)c(C)c12 53187 OTKNKZQGVVEVLP-SECBINFHSA-N 258.273 3.209 0 50 CGAA Cn1cc(Oc2ccc(NC[C@@H]3C[C@H]4CC[C@H]3O4)cc2)cn1 2325777200 LVDFZPGAPCBALD-XGWLTEMNSA-N 299.374 3.192 0 50 CGAA FC(F)Sc1ccc(Nc2ncnc3[nH]cnc23)cc1 63586 XBAXVFKZJRXEKO-UHFFFAOYSA-N 293.302 3.411 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(C)n2)c(OC)c1 249984 ZJEKIHLYSCXUML-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA Cc1ccc(OC[C@H](O)CN2C[C@@H](C)C[C@H](C)C2)c(C)c1 2578321 QZSYUWQELBNZEE-YQQAZPJKSA-N 291.435 3.021 0 50 CGAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 3633911 GSYROOOESFMPAZ-QMMMGPOBSA-N 280.393 3.283 0 50 CGAA aggregator Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1 3908435 VCFGDUWXFDGNLF-UHFFFAOYSA-N 268.272 3.495 0 50 CGAA aggregator COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC 4143932 VFZIJLPRJAQGFO-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro COc1ccc(-c2ccc(CNC[C@H](C)O)o2)cc1Cl 4344243 AWEZFGYWQMKKIQ-JTQLQIEISA-N 295.766 3.079 0 50 CGAA O=C(Nc1cccc(Cl)c1)Nc1nnc(S)s1 4542982 ZLGQHKIKYOECDX-UHFFFAOYSA-N 286.769 3.124 0 50 CGAA Cc1ccc(-c2noc(CN(C)C(=O)C(C)(C)C)n2)cc1 4943838 VXKUUBWYPGKWFO-UHFFFAOYSA-N 287.363 3.050 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2cccc(F)c2)c1 6699952 HFIMXGHJAVOXOZ-NSHDSACASA-N 273.307 3.325 0 50 CGAA CC1=NN(C(=O)C2CCCCC2)[C@](O)(c2ccccc2)C1 6704411 HHJJNVJBSMDKAX-QGZVFWFLSA-N 286.375 3.020 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1 8077418 CJCAWBZLWUKXEZ-UHFFFAOYSA-N 266.247 3.076 0 50 CGAA Fc1cccc(CN2CCN(c3ccccc3F)CC2)c1 55543266 JOADAJFRKKCRPP-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Cn2nc(C)c(C)c2C)cc1 8714350 GOOYNSCUOFWLPE-GFCCVEGCSA-N 285.391 3.392 0 50 CGAA Cc1nc2c(C)cccc2c(O)c1CN1CCCC1 8714598 GEAXUVTVCRXYSV-UHFFFAOYSA-N 256.349 3.153 0 50 CGAA biogenic,in-vitro CN(C)CC[C@H]1CCCCN1Cc1ccc(Cl)o1 215866089 FZLIFZGPGADKSR-GFCCVEGCSA-N 270.804 3.239 0 50 CGAA CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1ccncc1 20489300 VRZOVDZHYYKRDH-AWEZNQCLSA-N 298.386 3.289 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)COc2ccc(F)cc2)cc1 65361832 OBYMAIQKXCDJNJ-CYBMUJFWSA-N 287.334 3.390 0 50 CGAA c1ccc(CN2CC[C@H](Cn3ccnc3C3CC3)C2)cc1 67843399 RGGLDJMARVAQGW-INIZCTEOSA-N 281.403 3.283 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2coc(C(C)C)n2)no1 215914065 ZYTLUQBXJZFMTO-AWEZNQCLSA-N 275.352 3.432 0 50 CGAA CO[C@@H](C)CC(=O)N1CCC(CCc2ccccc2)CC1 363674314 FGLDOJBRIQUCDH-HNNXBMFYSA-N 289.419 3.283 0 50 CGAA CN(Cc1ccon1)C(=O)c1ccc(Oc2ccccc2)o1 216096884 UHEOYRRLQOGQAG-UHFFFAOYSA-N 298.298 3.332 0 50 CGAA Cc1ccc(Nc2nc(N)nc(-c3cccs3)n2)cc1 32537221 BIMNJROWKOOSGK-UHFFFAOYSA-N 283.360 3.234 0 50 CGAA COc1ccc2c(c1)CCC[C@@H]2NC(=O)C1CCCC1 72446689 LSMXDGSYOOJMDK-INIZCTEOSA-N 273.376 3.379 0 50 CGAA Fc1ccccc1CCNCc1ccnn1-c1ccccc1 447942180 UFMNFHPHLHOTBT-UHFFFAOYSA-N 295.361 3.344 0 50 CGAA C[C@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc(O)cc(O)c1 134134785 IONDTKADDCXBLM-SWLSCSKDSA-N 297.354 3.116 0 50 CGAA Cc1cccn2cc(CN3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)nc12 244734306 NDBVUMBGEDSVKJ-MDBPOYHNSA-N 281.403 3.121 0 50 CGAA CC(C)N1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21 526052473 RZJVCZVIJMWUCC-MRXNPFEDSA-N 292.338 3.210 0 50 CGAA Clc1cccc(Cc2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)c1 264980986 LGIVTINRKVZCNU-JHJVBQTASA-N 290.750 3.349 0 50 CGAA CCC[C@@H](NC(=O)c1cccn1C(C)C)c1nccn1C 534575248 IGWRCVVXPXRTMV-CYBMUJFWSA-N 288.395 3.074 0 50 CGAA CC[C@@H](c1cc(C)ccn1)n1cnc2ccc(F)cc2c1=O 584900768 PTCOJKWBGBLVCT-INIZCTEOSA-N 297.333 3.238 0 50 CGAA Cc1nc(CN[C@H](C)Cc2cccc(F)c2)cs1 65395315 XREIZRAAMOTGJL-SNVBAGLBSA-N 264.369 3.311 0 50 CGAA C[C@H](c1ccc(Cl)cc1Cl)N1CC[C@H](C(=O)O)C1 86789700 BBGIVSGKNMYYAZ-BDAKNGLRSA-N 288.174 3.461 0 50 CGAA Cc1cccc([C@@H](Nc2ncccn2)c2ccccn2)c1 301878848 JLAQYADPHMGARP-MRXNPFEDSA-N 276.343 3.382 0 50 CGAA CCn1cc(N[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cn1 186179904 VIHBAFBDYSKNLG-LBPRGKRZSA-N 297.362 3.435 0 50 CGAA CC[C@H](NCC1(C)OCCCO1)c1ccc(F)cc1 170612252 ZOLBTQGNAPSXBI-AWEZNQCLSA-N 267.344 3.020 0 50 CGAA Cc1cc(Cl)c(C(=O)N2CCCC[C@@H]2C(=O)O)cc1C 190550982 MHYJDBIVCPCKSD-CYBMUJFWSA-N 295.766 3.036 0 50 CGAA C[C@H](CN(C)Cc1ccsc1C(=O)O)c1nccs1 581829743 IUSJYSYUPKUENJ-SECBINFHSA-N 296.417 3.138 0 50 CGAA C[C@@H]1CN(CCc2ccncc2)C[C@@H](c2ccsc2)O1 229947519 LSLFUEBPSFHINK-CJNGLKHVSA-N 288.416 3.148 0 50 CGAA COc1ccc(CCCC(=O)Nc2nccs2)c(C)c1 5749960 CZFGGZUDYNVIKH-UHFFFAOYSA-N 290.388 3.422 0 50 CGAA Cn1c(C(=O)Nc2ncc(F)cc2F)cc2ccccc21 1875248332 LJTXKWPROLRHMN-UHFFFAOYSA-N 287.269 3.104 0 50 CGAA COc1ccccc1NC(=O)c1cc2ccccc2oc1=O 130223 LLOQGIRQUOAOCK-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N1CCC[C@@H]2C[C@@H]21 806313281 MLVPVTAMGJUTPD-OCCSQVGLSA-N 278.783 3.076 0 50 CGAA c1ccc(-c2cc(NC3CCN(C4CC4)CC3)ncn2)cc1 872400974 AHOPVYMFYOOOPA-UHFFFAOYSA-N 294.402 3.182 0 50 CGAA CCc1nc(-c2ccc(Cl)c(OC)c2)n(CCF)n1 1875335912 LJCFVDZRSUYAIQ-UHFFFAOYSA-N 283.734 3.139 0 50 CGAA Cc1cc(C)nc(CN(C)CC[C@H]2CC2(F)F)c1 823702954 OFHQDOPOCMPWGD-LBPRGKRZSA-N 254.324 3.176 0 50 CGAA CCC(=O)O[C@](CC)(c1ccccc1)[C@@H]1CCN(C)C1 5497989 GVNNTSYXCWHSKN-NVXWUHKLSA-N 275.392 3.197 0 50 CGAA Cc1ccc2c(N)c(C(=O)c3ccccc3)sc2n1 58763 DKJAOMZMDRGQKB-UHFFFAOYSA-N 268.341 3.418 0 50 CGAA O=C(O)c1ccccc1C(=O)Nc1cccc(Cl)c1 191324 XSSZPZGQMKGAKN-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA CCCc1ccc(OC[C@@H](O)CN2CCC(C)CC2)cc1 206209 SDSWGMRXRGFCQR-KRWDZBQOSA-N 291.435 3.111 0 50 CGAA O=C(Nc1ccc(Cc2ccncc2)cc1)C(F)(F)F 207755 VAMUUETWWPWRRL-UHFFFAOYSA-N 280.249 3.173 0 50 CGAA COC(=O)c1ccc(O[C@@H](C)C(=O)c2ccc(C)cc2)cc1 474635 DSDWMACASURKEW-ZDUSSCGKSA-N 298.338 3.432 0 50 CGAA Cc1ccc(C)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1 514738 GHBVWINBXUTERL-UHFFFAOYSA-N 288.435 3.342 0 50 CGAA COc1ccc(CN2CCCC[C@@H]2CO)c2ccccc12 757368 DOXPAVFHYLVJSZ-OAHLLOKOSA-N 285.387 3.195 0 50 CGAA COc1ccc(CNCC[C@@H]2CCOC(C)(C)C2)cc1 1787446 LGVHUYKGQMFWRQ-CQSZACIVSA-N 277.408 3.380 0 50 CGAA biogenic C=CC(=O)OCCCCCCOc1ccc(C(=O)O)cc1 2573391 FLPSQLAEXYKMGQ-UHFFFAOYSA-N 292.331 3.053 0 50 CGAA CCCCNCCCCOc1cccc(OC)c1 2901098 CXJAPADLPBTNNY-UHFFFAOYSA-N 251.370 3.244 0 50 CGAA Cc1ccc(NC(=O)Nc2ncccc2O)cc1Cl 4542390 ONKVCOMIXULIMO-UHFFFAOYSA-N 277.711 3.393 0 50 CGAA Cc1c(Cl)cccc1NC(=O)NCc1ccncc1 6715728 YFMCQVNVMWBPNR-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA CN(C)c1ccccc1CN1CCC[C@H]1c1cccnc1 346996321 LQAMLNJFXQWMQA-SFHVURJKSA-N 281.403 3.485 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(-c2ccc(F)cc2)no1 6872551 YTHTZXLRGSLJQK-SECBINFHSA-N 262.284 3.009 0 50 CGAA CC(=O)Nc1cccc(-c2ccc(-c3nc(C)no3)cn2)c1 67605018 HROQYFCCNJTWGC-UHFFFAOYSA-N 294.314 3.065 0 50 CGAA CC(C)N1CCc2onc(-c3ccccc3F)c2C1 67954816 BTJIYDFFPIEMNP-UHFFFAOYSA-N 260.312 3.247 0 50 CGAA Cc1ccsc1C(=O)N(C)c1ncc(F)cc1F 328599621 SMWYIWPRZOHOOB-UHFFFAOYSA-N 268.288 3.006 0 50 CGAA COc1ccc(CN2C[C@@H](C)C[C@@H](C)C2)cc1OC 4989376 VPYIBXONAYEZTD-BETUJISGSA-N 263.381 3.182 0 50 CGAA Cc1ccc(-n2cc(CN3CCSCC3)cn2)cc1C 215322211 BSUXQGXHMZKKKI-UHFFFAOYSA-N 287.432 3.038 0 50 CGAA CC[C@@H](C)n1nc(C(=O)Nc2ccc(C)nc2C)cc1C 330732343 LDYPCXZZSHNQEX-LLVKDONJSA-N 286.379 3.427 0 50 CGAA Cn1nccc1CN1C[C@H](c2ccccc2)C(C)(C)C1 130344636 MPLYSRZPFSKRFV-MRXNPFEDSA-N 269.392 3.046 0 50 CGAA O=C(Cc1ccc(OC(F)F)cc1)Nc1ccncc1F 132128741 AEZCHTGZCZSYJF-UHFFFAOYSA-N 296.248 3.003 0 50 CGAA COc1c(C)cnc(CN[C@@H]2CC(C)(C)OC2(C)C)c1C 132614017 MCBKZSUNBGJUTM-CQSZACIVSA-N 292.423 3.143 0 50 CGAA CCc1ccc(-c2ccc(C(=O)N3CC[C@](C)(O)C3)o2)cc1 177398145 VMLFVWIALSYNRY-SFHVURJKSA-N 299.370 3.106 0 50 CGAA CC(C)NC(=O)Nc1ccc(-c2cccc([C@H](C)O)n2)cc1 96163880 UUEJEKMRTVNVMF-LBPRGKRZSA-N 299.374 3.332 0 50 CGAA CCCc1nnc(N2CC[C@H](c3ccc(F)cc3)C2)o1 95362563 YLNAOBQEBAXRRO-LBPRGKRZSA-N 275.327 3.155 0 50 CGAA CSc1ccccc1-c1ccc(C(=O)N(C)C)cn1 97505938 QYZZLLHRUQWNHP-UHFFFAOYSA-N 272.373 3.172 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2cccc(C)n2)C1 91707916 WLTYXDBTRSUIAJ-SFHVURJKSA-N 288.435 3.321 0 50 CGAA CNC(=O)Cc1ccc(CCOc2ccc(C)cc2C)cc1 91425661 FWHWDONONIFSAP-UHFFFAOYSA-N 297.398 3.213 0 50 CGAA CCCc1ccccc1NC(=O)NCc1cncn1CC 299764200 YAPDHHVPFFMCQQ-UHFFFAOYSA-N 286.379 3.177 0 50 CGAA COc1ccc(-n2ncnc2-c2cccn2C2CC2)cc1 824698905 BAHKTIBAEHNXEX-UHFFFAOYSA-N 280.331 3.079 0 50 CGAA CCCn1c(C)nc2cc(NC(=O)c3ncoc3C)ccc21 823026488 OSTRBXXOYPZIAZ-UHFFFAOYSA-N 298.346 3.303 0 50 CGAA C[C@H](NC(=O)COCc1ccccc1)C1=CCCCC1 827989616 CKOABLFVYHXBHZ-AWEZNQCLSA-N 273.376 3.208 0 50 CGAA CC(=O)NC(C)(C)C[C@@H](C)NC1(c2ccccc2C)CC1 584886164 YEAXLNIZYUYMET-CQSZACIVSA-N 288.435 3.267 0 50 CGAA Cc1cc(Br)c(N)cc1C(F)(F)F 166322266 OUBNGEOXDNRDRY-UHFFFAOYSA-N 254.049 3.359 0 50 CGAA in-vitro CC[C@H](N[C@H]1CCOc2ccc(F)cc21)c1nccn1C 188598016 CREOAKGCLDJOMN-KBPBESRZSA-N 289.354 3.124 0 50 CGAA CC[C@H](C)CN(CC)C(=O)c1ccc(C(=O)O)cc1F 668301033 BJKDGPCHLSSOTI-JTQLQIEISA-N 281.327 3.032 0 50 CGAA O=C(/C=C/c1cccc2ccccc12)N1CCCC1 45833 UHYNEZDCHJAEPY-ZHACJKMWSA-N 251.329 3.475 0 50 CGAA CCOC(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1 215978 PPEZDYNHKILINQ-FYWRMAATSA-N 287.403 3.365 0 50 CGAA COc1ccc(COc2ccc(Br)cn2)cc1 16124315 NCWXAIKSFAEBJX-UHFFFAOYSA-N 294.148 3.432 0 50 CGAA in-vitro CCCCCc1nc(-c2ccoc2C)n(-c2cnn(C)c2)n1 1772809175 OERKFCLOEZKDLN-UHFFFAOYSA-N 299.378 3.302 0 50 CGAA CCCOc1ccc(C(=O)N2CCCC[C@@H]2C)cc1 5793629 YGWFDIAZOZFLAX-ZDUSSCGKSA-N 261.365 3.490 0 50 CGAA CCOc1cc(/C=C(\C(=O)O)c2ccccc2)ccc1O 12504663 MWAIANWSNPYYIQ-UVTDQMKNSA-N 284.311 3.416 0 50 CGAA O=c1ccnc(SCc2ccc(Cl)cc2Cl)[nH]1 18143543 NKZWWGQHTMRCTD-UHFFFAOYSA-N 287.171 3.369 0 50 CGAA Clc1ccc(OCCN2CCOCC2)c2ccccc12 19639658 QXCZZVTWQPSOTB-UHFFFAOYSA-N 291.778 3.204 0 50 CGAA FC1(F)CCCN(c2ncccc2Br)C1 169725463 WXUMBDCTJIDIDM-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CSCCN(C)C(=O)c1ccc(-c2ccccc2)n1C 152455218 FKOFUPWCAPDLFZ-UHFFFAOYSA-N 288.416 3.127 0 50 CGAA CCCN1CCC[C@H](n2ccnc2-c2cccc(C)n2)C1 1857694299 JYEYRTIYVFCRBD-HNNXBMFYSA-N 284.407 3.300 0 50 CGAA COc1ccc(OC)c2c(C)cc(-c3ccnnc3)nc12 1857722184 QOFTYHPMOONDTB-UHFFFAOYSA-N 281.315 3.017 0 50 CGAA O=c1cc(C(F)(F)F)c2cc(Cl)c(O)cc2o1 88719 AJOANILONFCHFL-UHFFFAOYSA-N 264.586 3.171 0 50 CGAA in-vitro CC(C)(C)CC[C@H](CO)NC(=O)[C@H]1CCCC(F)(F)C1 252491728 LRPZPMUDBQQJSI-NWDGAFQWSA-N 291.382 3.115 0 50 CGAA Clc1c(I)cnc2ccccc12 19721566 SFHOABWDLKHXAH-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA in-vitro C[C@@H](NCc1ccc(F)cc1)[C@@H](O)c1ccccc1 20419047 CEIMNJLAYFXAQO-MLGOLLRUSA-N 259.324 3.037 0 50 CGAA NC1CCC(Nc2ncc(F)c(-c3ccsc3)n2)CC1 1875320169 JPRIJEQLWUGJFD-UHFFFAOYSA-N 292.383 3.026 0 50 CGAA O=C(CCc1ccc(O)cc1)N1CCC[C@@H]1C1CCC1 274270149 WPOLNBQNHYAVFA-MRXNPFEDSA-N 273.376 3.116 0 50 CGAA Clc1ccc(C2(N[C@H]3CCSC3)CC2)cc1 309532114 WENFBCAUABYSQN-LBPRGKRZSA-N 253.798 3.424 0 50 CGAA COc1ccc(C(=O)[C@@H](CC(=O)O)c2ccccc2)cc1 395771 MGCVPSHTOBBDSI-HNNXBMFYSA-N 284.311 3.136 0 50 CGAA CC(C)=C[C@@H]1[C@@H](C(=O)NCCOc2ccccc2)C1(C)C 4717883 WXXUMYXATSQYMX-CVEARBPZSA-N 287.403 3.420 0 50 CGAA Cc1cc(NC(=O)Cc2ccccc2)c2[nH]cnc2c1 2325824766 PPLZBIUBIGSDGO-UHFFFAOYSA-N 265.316 3.053 0 50 CGAA COc1cc(CNc2cccc(F)c2)cc(OC)c1OC 68277 ZAMDIRLDOKOURN-UHFFFAOYSA-N 291.322 3.464 0 50 CGAA COc1ccccc1C(=O)Nc1cccc(C(C)=O)c1 258960 CRFZLAZNVKJTCP-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA biogenic Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1 270194 BZNBVLRJNRSLOA-UHFFFAOYSA-N 291.323 3.431 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1 424932 QOJUHPLKZASWIX-UHFFFAOYSA-N 282.368 3.302 0 50 CGAA CC(C)(O)c1nc(-c2ccccc2)nn1-c1ccccc1 548319 ZPLAKXLXCRKFBE-UHFFFAOYSA-N 279.343 3.162 0 50 CGAA CCc1cccc(NC(=O)CSc2c(C)n[nH]c2C)c1 1051743 DIPXMUGFHJLNFM-UHFFFAOYSA-N 289.404 3.320 0 50 CGAA CC(=O)Nc1cc(NC(=O)c2ccco2)ccc1Cl 1168548 HQTRERCBIGMZEC-UHFFFAOYSA-N 278.695 3.144 0 50 CGAA Cc1cccnc1NC(=S)Nc1cc(F)cc(F)c1 4858398 MXHNTHGZXBTXKH-UHFFFAOYSA-N 279.315 3.477 0 50 CGAA Cc1cnc(NC(=O)COc2ccc(Cl)cc2)s1 312826 NNFCBNZHATZFKQ-UHFFFAOYSA-N 282.752 3.122 0 50 CGAA Cc1cc(F)ccc1NS(=O)(=O)Cc1ccccc1 6741713 USXXDHJSIDBRMD-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CC1 9613729 UUNBYGTXFWGMQY-UHFFFAOYSA-N 286.375 3.051 0 50 CGAA Cc1nc(C)c(C(=O)N[C@@H]2CCc3ccccc3C2)s1 69320087 YRQWHNCNRHSANW-CQSZACIVSA-N 286.400 3.047 0 50 CGAA Clc1cccc2cc(I)cnc12 68577469 CLABEFPWOLGBAP-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA CC(=O)c1ccc(C(=O)NCc2ccc(C)cc2)s1 137292976 CTTONBVVMFPRHA-UHFFFAOYSA-N 273.357 3.189 0 50 CGAA CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1ccccn1 20453121 SWYCPOWAFXHKSD-MRXNPFEDSA-N 298.386 3.172 0 50 CGAA CCCCc1nc(-c2nc3ccccc3n2C)c[nH]1 67673600 SQHRIPIBMDMZIV-UHFFFAOYSA-N 254.337 3.306 0 50 CGAA Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1 165112 IRZCAOAGIHTTDK-UHFFFAOYSA-N 298.268 3.391 0 50 CGAA COC(=O)c1ccsc1NC(=O)c1cccc(Cl)c1 1389749 MDWBAYPOVJUTOC-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA Cc1cc(C)n2c(N)c(-c3ccc(F)cc3)nc2c1 1304705 KNDYZCAOKLATDQ-UHFFFAOYSA-N 255.296 3.339 0 50 CGAA CC[C@H](C)c1ccc(-n2c(S)nnc2COC)cc1 6394383 UODTYVGSIIOAEL-JTQLQIEISA-N 277.393 3.216 0 50 CGAA CSCCN(C)Cc1ccc([C@H](C)N(C)C)cc1 216053020 PODDCYPUTSELLS-ZDUSSCGKSA-N 266.454 3.104 0 50 CGAA CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1cccnc1 239637062 BIRBFTJCTOVSDH-JTQLQIEISA-N 287.285 3.276 0 50 CGAA CN(Cc1ccccc1)C(=O)NCC[C@@H]1C[C@@H]2C=C[C@H]1C2 426563532 UHABHCXRYGPLBV-IXDOHACOSA-N 284.403 3.430 0 50 CGAA Clc1cc(I)cc2cccnc12 82049578 PLXHUDSVFBPVEF-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA Cc1nc2ccccc2nc1CS[C@@H]1CCO[C@@H]1C 178839358 MOPRUHFGHHGRHC-IAQYHMDHSA-N 274.389 3.349 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(CCc2ccccn2)C1 91381669 YYGBYVPRTTYMTD-SFHVURJKSA-N 288.435 3.055 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@H]1c1nncn1C 180071882 JTIPTLQUTILCOG-UKYUDJEDSA-N 282.391 3.056 0 50 CGAA CN1[C@H]2CC[C@H]1CC(Nc1cncc(-c3ccccc3)n1)C2 295971222 KHQRWHVJHVUXNQ-HOTGVXAUSA-N 294.402 3.181 0 50 CGAA CO[C@@H]1CC[C@@]2(OC)CCN(Cc3sccc3C)[C@H]2C1 299787971 VBNUNEAWAUOVDA-VNQPRFMTSA-N 295.448 3.215 0 50 CGAA CSc1ccccc1C(=O)N[C@H](C)c1c(C)n[nH]c1C 584893853 HEEKFQYWKWDPBZ-SECBINFHSA-N 289.404 3.239 0 50 CGAA OC[C@@H]1CCC[C@H]1N[C@H]1CC2(CCC2)Oc2ccccc21 685939697 XSLQAIBXVGYWQJ-IMJJTQAJSA-N 287.403 3.184 0 50 CGAA CCc1ccc(C(=O)Nc2cnn(CC)c2C)s1 874820210 COIXNMNQGMXCFQ-UHFFFAOYSA-N 263.366 3.088 0 50 CGAA CCc1cnc(C)nc1NCc1cc2cc(OC)ccc2[nH]1 952872092 JJVVVPUTLYEWRQ-UHFFFAOYSA-N 296.374 3.449 0 50 CGAA CC[C@H](CNC(=O)c1cc(C)nc(C)n1)Cc1ccccc1 952872991 UHURHDRNXQAKIU-HNNXBMFYSA-N 297.402 3.092 0 50 CGAA CO[C@H]1CC[C@@H](N2CCC(C(=O)c3ccccc3)CC2)C1 408518878 GWSUDIAXIRBSJG-SJORKVTESA-N 287.403 3.149 0 50 CGAA C[C@@H](N)[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)s2)C1 269288211 TVXJXEJYOIBZCF-HQVCXTMKSA-N 298.839 3.001 0 50 CGAA CCOc1cccc(CN2CCC(C)(OC)CC2)c1 272358364 MIZJLEXJCCBKCY-UHFFFAOYSA-N 263.381 3.086 0 50 CGAA Cc1cc(C)n(C[C@@H](O)COc2ccccc2C(C)C)n1 195578488 JPZWDDDXRMQSFR-OAHLLOKOSA-N 288.391 3.063 0 50 CGAA COc1ccc(C(=O)O)nc1-c1ccc([C@H](C)OC)cc1 1506398950 IFNATQNLVPQDQB-JTQLQIEISA-N 287.315 3.163 0 50 CGAA COc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1 359651 ZWBVMAMDCKGKAA-LFIBNONCSA-N 293.322 3.348 0 50 CGAA CC(C)(CNC(=O)c1cccs1)C(F)(F)F 225756524 BNUWVWJRFAVVAG-UHFFFAOYSA-N 251.273 3.066 0 50 CGAA CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc3cc[nH]c23)C1 1772805448 KYHJJEFJOJCKQC-BDJLRTHQSA-N 270.380 3.363 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1ncc(C)c(N(C)C)n1 1772815439 RMCQWXNVGIPDMP-UHFFFAOYSA-N 277.755 3.185 0 50 CGAA COc1ccc(NC(=O)c2ccc(F)cc2F)c(OC)c1 5461536 IFALBTFOERDHPT-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA CCCNc1nc(C(F)(F)F)nc2ccccc12 11990426 DYOCEJIWUKCPAH-UHFFFAOYSA-N 255.243 3.471 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCCCC1 12380373 VZPQIHYXCLAENU-NSHDSACASA-N 267.756 3.120 0 50 CGAA COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1 12647602 JZVUAOCDNFNSGQ-UHFFFAOYSA-N 251.285 3.204 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(C)ccc1OC 14018716 SLYKSYSSEBNJKH-UHFFFAOYSA-N 274.320 3.115 0 50 CGAA CCCc1cc(=O)n2nc(C)c(-c3ccc(F)cc3)c2[nH]1 14163603 BUHVOJQSZRLNFY-UHFFFAOYSA-N 285.322 3.090 0 50 CGAA COc1ccc(CNc2cccc(C(=O)O)c2C)cc1 16578310 QPCRUDWHQXGQBG-UHFFFAOYSA-N 271.316 3.314 0 50 CGAA Cc1cc(C[C@H](C)NC(=O)Nc2cccc(C)c2C)n[nH]1 158546142 VOUOWBJEUJMJII-NSHDSACASA-N 286.379 3.088 0 50 CGAA CC[C@H](O)Cn1ccnc1-c1cccc(CC(F)(F)F)c1 1857683000 OLYLPLMPIACMFX-ZDUSSCGKSA-N 298.308 3.426 0 50 CGAA O=C(NC1(c2cccc(Cl)c2)CCCC1)c1cn[nH]c1 152323383 WBMASWPYUCXAOK-UHFFFAOYSA-N 289.766 3.262 0 50 CGAA CCC[C@H](N[C@H]1COC2(CCC2)C1)[C@H](O)c1ccccc1 850467575 XFFUZRILMOBDEI-IXDOHACOSA-N 289.419 3.190 0 50 CGAA Oc1ncc(F)c(SCc2ccc(Cl)s2)n1 1875273931 KYKVBDVVQVQCDZ-UHFFFAOYSA-N 276.745 3.329 0 50 CGAA C[C@@H](N[C@H]1CC[C@@H](O)CC1)c1nccc2ccccc12 1775985191 YYFQIWIAPKEPHV-YUELXQCFSA-N 270.376 3.189 0 50 CGAA Cc1cc([C@@H](C)NC(=O)Nc2ccccc2F)no1 1775986207 VUMBPNAPIRPSCO-SECBINFHSA-N 263.272 3.005 0 50 CGAA CC[C@@H](C)N1CCN(Cc2ccc(SC)cc2)CC1 19842556 FJCBWLTZZOTKPY-CQSZACIVSA-N 278.465 3.325 0 50 CGAA CC(C)CNC(=O)c1cccc2c1-c1ccccc1C2=O 116888 BASZEXFXUWLJOD-UHFFFAOYSA-N 279.339 3.284 0 50 CGAA CCn1ccc(-c2nnc3n2CC[C@@H](C(C)(C)C)CC3)n1 2100482356 STZLBKFGXFKZFL-LBPRGKRZSA-N 287.411 3.160 0 50 CGAA O[C@H]1C[C@@H]2CN(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2C1 1775979350 LFERLGDHECOSLR-GDNZZTSVSA-N 286.202 3.196 0 50 CGAA Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 145953 CEYISTFSTWLLSQ-UHFFFAOYSA-N 276.748 3.315 0 50 CGAA O=C(Nc1ccc(Br)cn1)c1ccc(F)cc1 286495 OBNSBBQFAYGEFZ-UHFFFAOYSA-N 295.111 3.236 0 50 CGAA O=C(Cc1cccc2ccccc12)Nc1nccs1 353990 YAVQRDGRUFWWGD-UHFFFAOYSA-N 268.341 3.478 0 50 CGAA Cc1cccc2c(C(N)=O)c3c(nc12)[C@@H](C)CCC3 390039 ZPUSZXKGXKOYFK-JTQLQIEISA-N 254.333 3.082 0 50 CGAA C[C@H](Cc1ccccc1)N(C)C(=O)c1ccccc1 399327 IBIHGEFYKQYHCD-CQSZACIVSA-N 253.345 3.390 0 50 CGAA C[C@@H]1CCCN(C(=O)Nc2cc(F)ccc2F)C1 401970 JIJITNCIFJJKLK-SECBINFHSA-N 254.280 3.229 0 50 CGAA O=C(NC1CCCCCC1)c1cc(C(=O)C2CC2)c[nH]1 1396113 FNJWGXMPCOMITL-UHFFFAOYSA-N 274.364 3.060 0 50 CGAA CCOc1ccccc1NC(=O)COc1ccccc1C 2596064 VZSVKZCCKDRYMQ-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA CC(=O)O[C@@H](CC(=O)C(C)(C)C)C(Cl)(Cl)Cl 3163610 BESQANZHFNEUAH-QMMMGPOBSA-N 289.586 3.294 0 50 CGAA Cc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1 3526331 YDZXDGISIKTVGY-UHFFFAOYSA-N 294.310 3.402 0 50 CGAA Fc1ccccc1-c1nn2c(-c3ccco3)nnc2s1 4511791 DSRZQSSAXDOPSZ-UHFFFAOYSA-N 286.291 3.252 0 50 CGAA O[C@H]1/C=C\c2ccc(cc2)CCc2ccc(cc2)C1 4788269 QQLXWUUMESLKNJ-JYBLJSLWSA-N 250.341 3.402 0 50 CGAA C[C@H](Oc1ccccc1Cl)c1n[nH]c(=S)n1C 6763621 POHYALIYKUTVNP-ZETCQYMHSA-N 269.757 3.271 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)N(C)c1ccccc1 6928867 JOCQMAMJFDGPJU-LBPRGKRZSA-N 273.307 3.256 0 50 CGAA O=C(NC1CCCCC1)c1cccc(NC(=O)C2CC2)c1 10279511 RDJFPBPILGHMPP-UHFFFAOYSA-N 286.375 3.098 0 50 CGAA CCCc1nnc(NC(=O)Nc2ccsc2)s1 225550441 OSGUPNBTPDRPKG-UHFFFAOYSA-N 268.367 3.196 0 50 CGAA CCOc1cccc(NC(=O)c2ccccc2F)c1 9817040 XSJJBAFCNJOUOO-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA COc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1 67802729 HTMGAQUGTHEEIQ-UHFFFAOYSA-N 265.353 3.455 0 50 CGAA CCC[C@@H](C(=O)Nc1cnc2n1CCCC2)n1cccc1 67868494 IMGDSTUHKCUZES-ZDUSSCGKSA-N 286.379 3.001 0 50 CGAA Cc1nccc(N2CCc3onc(-c4ccccc4)c3C2)n1 67947178 HLKROWUCIMZBRF-UHFFFAOYSA-N 292.342 3.003 0 50 CGAA CCn1cc(CN(Cc2ccsc2)C(C)C)cn1 65422300 YCVZCOYBQSLGAP-UHFFFAOYSA-N 263.410 3.375 0 50 CGAA COc1nc2ccccc2cc1-c1c(C)n[nH]c1C 67724478 QHXSOVYROFESOH-UHFFFAOYSA-N 253.305 3.250 0 50 CGAA CN1/C(=C2/SC(=S)N=C2O)Sc2ccccc21 33286134 GSBAYRMIZQQHNY-NTMALXAHSA-N 280.399 3.386 0 50 CGAA CC1(C)[C@H](NC(=O)Nc2cccc3[nH]ccc23)[C@@H]2CCO[C@H]21 230088255 TVFYYUQWQJGDEQ-NILFDRSVSA-N 299.374 3.103 0 50 CGAA Cc1cc(C(N)=O)c(-c2ccc(F)cc2Cl)nc1C 215854864 YRZVKAXLJFZSIZ-UHFFFAOYSA-N 278.714 3.257 0 50 CGAA Cc1nc(CN2CCC[C@H](C(=O)c3ccccc3)C2)co1 72422638 IQWQTSMHVSPSRJ-HNNXBMFYSA-N 284.359 3.078 0 50 CGAA O=C([C@@H]1CCOC1)N1CCC[C@H]1CCCc1ccccc1 156475726 NAQYOZQAIADWPP-IAGOWNOFSA-N 287.403 3.037 0 50 CGAA COc1ccc(-c2csc(C(N)=O)c2)c2ccc(C)nc12 96141111 RUWZNZKDTSHGQG-UHFFFAOYSA-N 298.367 3.379 0 50 CGAA CCc1cnc(C)nc1C[C@@H]1COc2cc(OC)ccc2C1 91877088 JYXIEAVOAITGET-CYBMUJFWSA-N 298.386 3.150 0 50 CGAA Cc1c(CN2CCC[C@H](O)CC2)[nH]c2ccc(Cl)cc12 97742990 BGYDTCLNZXHWQL-ZDUSSCGKSA-N 292.810 3.477 0 50 CGAA COC(=O)[C@H](C)c1ccc(C(=O)CC(C)(C)C)c(O)c1 575362693 DVYBXAFLGWQUSI-SNVBAGLBSA-N 278.348 3.288 0 50 CGAA CC(C)(C)C[C@H](NCc1cnc[nH]1)c1cccnc1 952970957 WPMGMRGCJANJTN-AWEZNQCLSA-N 258.369 3.072 0 50 CGAA C[C@@H](c1nc(-c2ccco2)n[nH]1)N1CCc2ccccc2C1 952871948 HRWVTFFRKVBSDP-LBPRGKRZSA-N 294.358 3.184 0 50 CGAA CC(C)[C@H]1CCc2ccccc2[C@H]1NCc1ncc[nH]1 185082475 AXWWYMRDKMIHOK-PBHICJAKSA-N 269.392 3.459 0 50 CGAA CN(CC(=O)Nc1ccc(F)cc1Cl)C1CCCC1 170619322 NETADSFKFVRDDE-UHFFFAOYSA-N 284.762 3.292 0 50 CGAA c1nc(Cc2nc([C@@H]3CCC[C@@H]4C[C@@H]43)no2)cs1 664916483 MBARXPNXKDACIL-IEBDPFPHSA-N 261.350 3.021 0 50 CGAA Fc1cnccc1NCc1ccn(-c2ccccc2)n1 192150164 UGRQVEVSRCFOGP-UHFFFAOYSA-N 268.295 3.019 0 50 CGAA CCOc1ccc(NC(=O)Nc2cc(C)n[nH]2)c(C)c1 192232390 KPVSNCXXDWXHRU-UHFFFAOYSA-N 274.324 3.069 0 50 CGAA CC(C)n1ccnc1-c1csc(C[C@H]2CCCO2)n1 656476030 AFCBXWZAXZIFKO-LLVKDONJSA-N 277.393 3.309 0 50 CGAA O=C(O)Cc1ccc(-c2ccc(Cl)c(F)c2)nc1 216537878 ZJXJCFFQXLZAFO-UHFFFAOYSA-N 265.671 3.168 0 50 CGAA c1c(C2CCCCC2)noc1CN1CCSCC1 1506407670 JQEPPGCHZDKDLH-UHFFFAOYSA-N 266.410 3.271 0 50 CGAA CC(C)c1ccc(CC(=S)N2CCOCC2)cc1 393273 CNWUJNKCRLWVMS-UHFFFAOYSA-N 263.406 3.012 0 50 CGAA in-vitro O=C(/C=C/c1c(F)cccc1Cl)NCc1ccco1 473242 NAYMUUXNCJTSGI-VOTSOKGWSA-N 279.698 3.402 0 50 CGAA CCNCCOc1ccc(OCc2ccccc2)cc1 6703375 DLYGRQINMSKZKQ-UHFFFAOYSA-N 271.360 3.254 0 50 CGAA Cc1cccn2ncc(C(=O)N[C@@H](C)Cc3cccs3)c12 1772707161 KTRPRCHCKFMSDA-LBPRGKRZSA-N 299.399 3.065 0 50 CGAA CCCN1CCC(NC(=O)[C@H](CC)c2ccccc2)CC1 16580165 UPZHONHXODPQHM-QGZVFWFLSA-N 288.435 3.171 0 50 CGAA Clc1ccccc1CNCCc1ccc2c(c1)OCO2 19787242 YBEPLWASFIFMCV-UHFFFAOYSA-N 289.762 3.401 0 50 CGAA CCn1nc(C)cc1CN(C)Cc1nc2cccc(C)c2[nH]1 19841259 MMXNISUATHMYRG-UHFFFAOYSA-N 297.406 3.028 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 293735 KGEVSOCXYXEMSM-UHFFFAOYSA-N 278.311 3.360 0 50 CGAA biogenic,in-vitro N[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)c1ccccc1 237832499 YUCYTYGEVVVTGC-QZTJIDSGSA-N 294.398 3.440 0 50 CGAA Cc1nc([C@H](C)NC(=O)C2Cc3ccccc3C2)cs1 336406490 YLUVLPKONVQMAA-JTQLQIEISA-N 286.400 3.044 0 50 CGAA CC(C)[C@H](c1ccccc1)N(C)C(=O)c1cn2c(n1)CCC2 563890133 VDNGOAXSDXPPBU-QGZVFWFLSA-N 297.402 3.299 0 50 CGAA Cc1ccnc(Nc2cccc(OC[C@H]3CCCO3)c2)n1 265598925 ZIUSFDFONOTYHQ-OAHLLOKOSA-N 285.347 3.086 0 50 CGAA C[C@H]1CN(Cc2ccccc2Br)C[C@@H](C)O1 23115093 AZHJUFXCJAYGSL-PHIMTYICSA-N 284.197 3.058 0 50 CGAA C[C@H](Sc1nc(O)ncc1F)c1ncc(C(C)(C)C)o1 1875281862 AYVKEZAPNLEYIO-ZETCQYMHSA-N 297.355 3.460 0 50 CGAA CCn1nc(C2CC2)cc1C(=O)NC1C[C@H]2CCC[C@@H]2C1 1875317549 CFJZFZVKLXCCNE-CHWSQXEVSA-N 287.407 3.089 0 50 CGAA O=C(Nc1cnn(C2CCC2)c1)c1cnc2ccsc2c1 889060237 ZFIKYNUIHLISRY-UHFFFAOYSA-N 298.371 3.470 0 50 CGAA CCc1onc(C)c1CNc1ccc2c(c1)CCCC(=O)N2 893375440 JPYJZMSHAUUOQY-UHFFFAOYSA-N 299.374 3.432 0 50 CGAA CCN(CCN(C)C)Cc1c(Cl)cccc1Cl 19633758 BJUWGDLRKSESAZ-UHFFFAOYSA-N 275.223 3.377 0 50 CGAA Cc1nccc(NCc2cnc(C(C)(C)C)s2)n1 870999294 MKYAPVJERXSETM-UHFFFAOYSA-N 262.382 3.151 0 50 CGAA COc1ccc(C(=O)Nc2c(C)cc(O)cc2C)cc1 77330 DKGZJLIHBVHPHD-UHFFFAOYSA-N 271.316 3.270 0 50 CGAA CN(CCc1ccccn1)Cc1c[nH]c2ccccc12 88068 AJVOISXRLJWVLH-UHFFFAOYSA-N 265.360 3.237 0 50 CGAA Cc1ccc(CN2CCN(c3ccccn3)CC2)c(C)c1 238401 QWYSNXISLIJXJN-UHFFFAOYSA-N 281.403 3.021 0 50 CGAA C[C@@H](NC(=O)C1CC1)c1ccc(Br)cc1 306879 FDUQWUXMCOWUFV-MRVPVSSYSA-N 268.154 3.036 0 50 CGAA Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 314348 DRBQNIJPYAVSDM-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA CC1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1 458634 AFRHPIULBKTDLT-UHFFFAOYSA-N 296.823 3.087 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)CCc1ccccc1 614552 XOVBJLWKXPWWTC-UHFFFAOYSA-N 298.411 3.441 0 50 CGAA CC1=C(C)C[C@H](C(=O)NC2CCCCCC2)[C@@H](C(=O)O)C1 2797383 BYQUTFYMDFZJDE-GJZGRUSLSA-N 293.407 3.273 0 50 CGAA CC[C@H](CO)NCc1ccc(-c2ccccc2Cl)o1 4999738 SEZMSQPZBPOVDG-LLVKDONJSA-N 279.767 3.461 0 50 CGAA Cc1ccc(Nc2ccc(N3CCCC3)nn2)cc1 6702917 MCDRCMFUTPTPNQ-UHFFFAOYSA-N 254.337 3.129 0 50 CGAA CC(C)(O)c1nc2ccccc2n1Cc1ccc(F)cc1 8785932 CLZKFVYXFQNXRD-UHFFFAOYSA-N 284.334 3.451 0 50 CGAA COc1ccc(C(=O)NC2CCCCCC2)cc1C 9063943 MLVKBRDPCGVCBR-UHFFFAOYSA-N 261.365 3.456 0 50 CGAA Clc1ccc([C@@H]2NCCn3cccc32)cc1Cl 55421503 FUGIJWFKGCLRAJ-ZDUSSCGKSA-N 267.159 3.488 0 50 CGAA C[C@H](NC(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21)c1cccs1 227363031 FIZLPPKSLIVFSZ-LOWDOPEQSA-N 294.420 3.066 0 50 CGAA Cc1ccc(Nc2nc(Cl)nc3c2ncn3C)cc1 170621893 GXNCQDHDHVUKGI-UHFFFAOYSA-N 273.727 3.069 0 50 CGAA Cc1ccccc1-c1nc2ccc(-n3cnnc3)cc2o1 65409863 UVDKKVIYRAVMDV-UHFFFAOYSA-N 276.299 3.384 0 50 CGAA Cc1ccsc1CN(C)C[C@H](O)c1ccccc1 23281031 PBDMGOBURXCKLK-AWEZNQCLSA-N 261.390 3.222 0 50 CGAA COc1ncccc1-c1ccc2cccc(OC)c2n1 32581903 HFRREUGOQSSUMV-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA O=C(Nc1ccc(Cl)cc1)N[C@@H](CO)c1ccccc1 1392979 IYXAZRJZGFAGHR-AWEZNQCLSA-N 290.750 3.195 0 50 CGAA CCOc1ccc(C(=O)Nc2cccnc2)cc1C 72446917 NTKPTSRSPPEFBR-UHFFFAOYSA-N 256.305 3.041 0 50 CGAA CSCCCNC(=O)[C@H](C)Sc1ccc(C)cc1 123565317 RGBFTYVHOIJCBY-LBPRGKRZSA-N 283.462 3.345 0 50 CGAA CC[C@@H](NC(=O)C1CCC1)c1nc(C)c(C)s1 218917853 QXADUAFKLNSARL-LLVKDONJSA-N 252.383 3.127 0 50 CGAA Cc1ccsc1CCn1ccnc1C1CCN(C)CC1 72130718 DUELHKYZMSNGGH-UHFFFAOYSA-N 289.448 3.305 0 50 CGAA CC(C)[C@@H]1CCC[C@H](NC(=O)CCc2ncc[nH]2)CC1 287958949 SKEFIIFYBCOABA-KGLIPLIRSA-N 277.412 3.063 0 50 CGAA CNc1nc(Nc2ccccc2)nc2ccccc12 41146508 JPJFDHZNBUPMFU-UHFFFAOYSA-N 250.305 3.415 0 50 CGAA Cc1ccc(-c2ccc(-n3cnnc3)nc2C)cc1F 96166400 BUSIPLLVWWZOFZ-UHFFFAOYSA-N 268.295 3.085 0 50 CGAA CCS[C@@H]1CCCCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C1 246719047 GBJJJIIXOHRYGF-MQYQWHSLSA-N 267.438 3.167 0 50 CGAA CCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N(CC)CC 601032719 CUPSLSIMIHCVIA-ZDUSSCGKSA-N 277.364 3.109 0 50 CGAA in-vitro O[C@@]1(C2=C[C@@H]3C=C[C@@H]4C=C[C@@H]2[C@H]43)C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 257356935 LEFSKCMMPPWWLJ-WPGCIPGDSA-N 276.379 3.270 0 50 CGAA CC[C@@H](C)Oc1cccc(CNC(=O)NC2CCC2)c1 534587499 GYXIRMKMNCUQIN-GFCCVEGCSA-N 276.380 3.216 0 50 CGAA CCOC(=O)c1cnc2ccccc2c1Br 47913085 OBEYLZVYBCUODM-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA in-vitro CC(C)c1cnc(NC(=O)N2C[C@H](C)OC(C)(C)C2)s1 192397220 AHUJHPVWIJMPSK-JTQLQIEISA-N 297.424 3.298 0 50 CGAA CCSCCN(C)[C@@H](c1ccccc1)c1ncc[nH]1 585116802 JEDRXJHPLBZLBZ-AWEZNQCLSA-N 275.421 3.184 0 50 CGAA CCc1noc(C)c1COc1cccc2ncoc12 585138780 XTIDPKZWVSIILO-UHFFFAOYSA-N 258.277 3.266 0 50 CGAA CC1(C(=O)O)CCN(Cc2cc3ccccc3o2)CC1 86776652 RMNPRZLXIVETCN-UHFFFAOYSA-N 273.332 3.120 0 50 CGAA Cc1cnn(CCNc2ncc(Cl)cc2Cl)c1 225476909 RTCGYZCWRLZBQD-UHFFFAOYSA-N 271.151 3.005 0 50 CGAA CCn1nnc(C)c1CN[C@@H]1CCc2sc(Cl)cc21 449328272 IXLKBSFQXDBYAJ-SNVBAGLBSA-N 296.827 3.098 0 50 CGAA CC(C)(C)[C@H]1CCCN(c2nc(C(=O)O)co2)CC1 228314659 RQXPOACBZTYZDU-JTQLQIEISA-N 266.341 3.025 0 50 CGAA CNCc1nnc(N[C@@H](C)c2ccc(C(C)C)cc2)o1 1772706192 IAUBNSCMRUHHHE-NSHDSACASA-N 274.368 3.086 0 50 CGAA COC(=O)c1cnc2cc(C(F)(F)F)ccc2c1OC 5236094 PYMLUGXBLMXHDQ-UHFFFAOYSA-N 285.221 3.049 0 50 CGAA CN(Cc1nc(-c2cccs2)no1)C(=O)c1ccccc1 16650139 HFYUWQVCFOJPCL-UHFFFAOYSA-N 299.355 3.070 0 50 CGAA CCc1cc2c(Nc3ccc(C(N)=O)cc3)ncnc2s1 19952774 YBAFDCRMMUPSGX-UHFFFAOYSA-N 298.371 3.096 0 50 CGAA COc1ccc(-c2nccn2[C@@H]2CCN(C)[C@H](C)C2)cc1 1857716533 CMLUEQBYUYWDGX-UKRRQHHQSA-N 285.391 3.214 0 50 CGAA CC(C)(C)OC(=O)Nc1nc2ccc(C(=O)O)cc2s1 2391906 HMAATCOHUYHORT-UHFFFAOYSA-N 294.332 3.342 0 50 CGAA in-vitro O=C(CSc1ccccc1C(=O)O)c1ccccc1 3864408 BLEPSDUOWLSFPI-UHFFFAOYSA-N 272.325 3.360 0 50 CGAA in-vitro Cc1nc2ccc(NCc3ccc(CC(C)C)nc3)cn2n1 902603976 KVLWUHSBJDBOPP-UHFFFAOYSA-N 295.390 3.243 0 50 CGAA c1cc(N[C@@H]2CC[C@@H]3[C@H]4OCC[C@H]4[C@@H]32)cc(-n2ccnc2)c1 902933856 OZCNCKBQSXWOFP-QXDIGNSFSA-N 295.386 3.098 0 50 CGAA C[C@@H](c1noc(-c2cccs2)n1)[C@H]1CCCO1 903793649 ZTOFDFZTHZEBIS-RKDXNWHRSA-N 250.323 3.081 0 50 CGAA COc1ccc(OCCCC(=O)OC2CC3(CC3)C2)cc1 835730657 DEQBZPMAATWAJY-UHFFFAOYSA-N 290.359 3.340 0 50 CGAA Cc1ccc([C@@H](O)CN[C@H]2CCCC23CCC3)cc1 823691170 DJFHHOXOUQBCFG-HOTGVXAUSA-N 259.393 3.341 0 50 CGAA Cn1c(=O)n(CC[C@H]2CCc3ccccc32)c2ccccc21 2325841067 BTPDUYUHYBYIIZ-OAHLLOKOSA-N 292.382 3.460 0 50 CGAA CN(Cc1ccoc1)C1=NC[C@@H](c2ccc(Cl)cc2)N1 2325863335 DTSTURKIYGMGQK-AWEZNQCLSA-N 289.766 3.065 0 50 CGAA FC(F)(F)Oc1ccc(CC2CCNCC2)cc1 149194558 DDRXKFUYYZOXFH-UHFFFAOYSA-N 259.271 3.127 0 50 CGAA CCc1ccccc1N1C(=O)c2ccccc2C1=O 87997 WPGRYNXZCZEIGB-UHFFFAOYSA-N 251.285 3.050 0 50 CGAA CCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2 118407 DYVDQGLFDNHFGD-MRVPVSSYSA-N 281.377 3.008 0 50 CGAA Brc1ccc(CN2CCCCCC2)o1 207545 ZFXUENVOODEVGK-UHFFFAOYSA-N 258.159 3.418 0 50 CGAA CCc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1 239673 CIDNMDAISOAVMZ-UHFFFAOYSA-N 282.343 3.460 0 50 CGAA Clc1cccc(NCn2nnc3ccccc32)c1 347777 AUMRBVPZQGJYNP-UHFFFAOYSA-N 258.712 3.154 0 50 CGAA COc1cc(NC(=O)c2ccc(F)cc2)cc(OC)c1 446463 JVQSEYMTPJHQFF-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1ccc(Cc2nc(-c3cccnc3)no2)cc1 471956 YDBZEGIEGPHWFV-UHFFFAOYSA-N 251.289 3.031 0 50 CGAA Cc1ccccc1CSc1nnc(-c2ccncc2)n1C 531880 CHACNDPGUHPQGS-UHFFFAOYSA-N 296.399 3.478 0 50 CGAA CCCCOC(=O)CSc1sc2ccccc2[n+]1C 3106389 RYMZEPUDQJLMKI-UHFFFAOYSA-N 296.437 3.161 0 50 CGAA O=C(CSc1ccccc1)Nc1nnc(C2CC2)s1 3364919 OXYPNTKVQHQDSE-UHFFFAOYSA-N 291.401 3.146 0 50 CGAA Cc1ccc(C(=O)CC(=O)c2cccc(F)c2)c(O)c1 4637989 SHNUBKCHZZITIP-UHFFFAOYSA-N 272.275 3.295 0 50 CGAA aggregator O=C(NCc1ccc(F)cc1)Nc1ccc(F)cc1F 6726909 KGFXZEAQHMHONJ-UHFFFAOYSA-N 280.249 3.426 0 50 CGAA COc1ccc([C@H](C)NC(=O)C2CCCC2)cc1OC 6741834 LWCHMJSEIPNFPZ-NSHDSACASA-N 277.364 3.071 0 50 CGAA Cc1cc(CN2C[C@H](C)Oc3c(Cl)cccc32)no1 347695608 VIAHFYLLXGXTJB-JTQLQIEISA-N 278.739 3.424 0 50 CGAA CC[C@@H](C(C)=O)n1nc(-c2ccc(Cl)cc2)ccc1=O 8195716 HBSIMBGWHBGFAS-AWEZNQCLSA-N 290.750 3.104 0 50 CGAA CC[C@H](NC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1 9487767 UMJINTINKJRJKR-AWEZNQCLSA-N 293.370 3.373 0 50 CGAA C/C(=C\c1ccco1)c1nc2ccc(C(=O)O)cc2[nH]1 55306905 YSTZBSUFQJPGME-VQHVLOKHSA-N 268.272 3.415 0 50 CGAA C[C@H]1[C@H](C(=O)N(C=O)c2ccccc2F)[C@H]2C=C[C@H]1C21CC1 101857577 QFOGUNLOKPEKEF-JXFSHQFZSA-N 299.345 3.163 0 50 CGAA C[C@H]1CN(Cc2ccc(Br)s2)C[C@H](C)O1 23114906 WDHIJWXJKGEVDF-IUCAKERBSA-N 290.226 3.120 0 50 CGAA CN(C)[C@H](CN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccco1 248039294 VIDCGKSFWSDQJE-UTQGOSHXSA-N 288.435 3.297 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N[C@H]1CCSc2ccc(F)cc21 302820648 YRPUUDLWNACQHW-UISBYWKRSA-N 265.353 3.135 0 50 CGAA CCc1cc(Nc2nc(C)nc3c2cnn3C)ccc1C 477089597 VNZASAGBFVEPAI-UHFFFAOYSA-N 281.363 3.286 0 50 CGAA C[C@@H](c1ccon1)N(C)C(=O)CCCOc1ccccc1 215544638 AJLHBYDTIGEICK-ZDUSSCGKSA-N 288.347 3.053 0 50 CGAA COc1cccnc1CN[C@@H](C)c1cc(C)oc1C 453366814 OPYGHAPOJPSJIX-NSHDSACASA-N 260.337 3.151 0 50 CGAA CCCC(=O)NCCC[C@H]1CCCN1C(=O)OC(C)(C)C 496321134 HGJROPBCIBETRU-ZDUSSCGKSA-N 298.427 3.082 0 50 CGAA COc1cccc(OC)c1-c1ccc2c(n1)CCC2 426722729 WYNBFCGOJSIGCS-UHFFFAOYSA-N 255.317 3.255 0 50 CGAA Nc1ccnc2ccc(-c3ccc4c(c3)OCCO4)cc12 426635373 MGGVAWLFNGQUSG-UHFFFAOYSA-N 278.311 3.255 0 50 CGAA Cc1cccnc1C[C@@H](C)Nc1nccc(C(F)(F)F)n1 91817574 QYGKYMHNJRSRSO-SNVBAGLBSA-N 296.296 3.242 0 50 CGAA Cc1ccc(C)c(-n2ncc(NCc3nnc(C)o3)c2C)c1 297622163 IXYCTZVRPVBBSR-UHFFFAOYSA-N 297.362 3.101 0 50 CGAA Cc1ccc(-c2noc(CC3(O)CCCCC3)n2)cc1F 184361942 BSGANDZJQOFOAA-UHFFFAOYSA-N 290.338 3.422 0 50 CGAA O=C(O)c1cc(OC(F)F)c(Cl)cc1Cl 263623757 KLYLDHQPBRBOAQ-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2cccnc2O)C1 299798039 QMHZZRJESNGENY-BDJLRTHQSA-N 289.379 3.220 0 50 CGAA O=C(NCC[C@@H]1CCCOC1)Nc1ccccc1Cl 299786188 IZSMJTYEEXDOPU-NSHDSACASA-N 282.771 3.278 0 50 CGAA C=CC(=O)N[C@H](c1cccc(Cl)c1)c1ccccn1 1335284095 OJSOYKYLTTULOJ-OAHLLOKOSA-N 272.735 3.127 0 50 CGAA CN(CCn1nc(C2CC2)nc1C1CC1)Cc1ccccc1 408521625 AHCFSSGRWYWFCD-UHFFFAOYSA-N 296.418 3.165 0 50 CGAA Cc1cccc([C@H](Nc2ncccn2)c2ccccn2)c1 301878846 JLAQYADPHMGARP-INIZCTEOSA-N 276.343 3.382 0 50 CGAA Cc1cc(C(=O)NC2(C)CCC2)c(C)n1Cc1ccncc1 546555960 RAYLALAYCSSVII-UHFFFAOYSA-N 297.402 3.221 0 50 CGAA Cc1c(C(=O)N[C@@H]2CCO[C@@H](C)C2)oc2ccccc12 271296364 QBUUAESFWGLRMW-CMPLNLGQSA-N 273.332 3.039 0 50 CGAA CCOCSc1nncn1-c1ccc(C)c(Cl)c1 170594941 HNKHKDVIIZXVKJ-UHFFFAOYSA-N 283.784 3.315 0 50 CGAA Cc1ccnc([C@@H]2CCN(Cc3ccc4c[nH]nc4c3)C2)c1 660733416 ACLFSBGLLXAEPK-MRXNPFEDSA-N 292.386 3.256 0 50 CGAA CCCN(CCc1ccccc1)C(=O)c1cc(O)ccc1N 1506399466 NYXHUKJCCCRALY-UHFFFAOYSA-N 298.386 3.069 0 50 CGAA COc1ncc(CN2CCC[C@H](C(C)(C)C)CC2)cn1 1506409320 WGKIPWMNCGYYSZ-AWEZNQCLSA-N 277.412 3.133 0 50 CGAA CN(C)c1nc(N[C@@H]2CCCc3ccccc32)ncc1F 1704332932 VCRPWEXMTXTJOL-CQSZACIVSA-N 286.354 3.171 0 50 CGAA Cc1cccc(C)c1CN1CCC[C@]2(CCC[C@H]2O)C1 1704297839 XTMVSMIKTRQCNJ-QZTJIDSGSA-N 273.420 3.430 0 50 CGAA Cc1nc2cc(Oc3ccc4nccn4n3)ccc2s1 1800410623 XTFNYEUVKLHWKJ-UHFFFAOYSA-N 282.328 3.440 0 50 CGAA Cc1ccc(-c2nc(CC(=O)Nc3ccccc3)no2)cc1 16578593 MRLNPUURQZCPFC-UHFFFAOYSA-N 293.326 3.226 0 50 CGAA Cc1cc(OCCCCN2CCOCC2)cc(C)c1Cl 19721077 WZJDZJCKDQCXKI-UHFFFAOYSA-N 297.826 3.448 0 50 CGAA Cc1ccc(-c2cc(=O)c3cc(N)ccc3o2)cc1 19950804 YDYSFEBBEHMOCM-UHFFFAOYSA-N 251.285 3.351 0 50 CGAA CC(C)(C)OC(=O)NCCc1c[nH]c2cc(F)ccc12 211316598 OQEFQMQZBMYSDO-UHFFFAOYSA-N 278.327 3.374 0 50 CGAA in-vitro CCOc1ccccc1C[C@@H]1C(=O)Nc2ccccc21 15017241 VYKBHNMMIRXBCC-AWEZNQCLSA-N 267.328 3.364 0 50 CGAA O=C(O)[C@H]1CC12CCN(Cc1sccc1Cl)CC2 405384895 FVVWKWKOVKANRV-SECBINFHSA-N 285.796 3.088 0 50 CGAA c1ccc2oc(CNC3CSCCSC3)cc2c1 584885509 LVGIMIJUBGTALE-UHFFFAOYSA-N 279.430 3.371 0 50 CGAA Cc1ccc(NC(=O)CSc2nccn2C)cc1Cl 39186 TXWMBSOYEQASRF-UHFFFAOYSA-N 295.795 3.113 0 50 CGAA CCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3 83550 PXQSNYGKDLPGEB-UHFFFAOYSA-N 258.317 3.379 0 50 CGAA C[C@@H](NC(=O)CCc1ccccc1)c1ccccc1 134137 RCLOJLWVCROWJC-CQSZACIVSA-N 253.345 3.497 0 50 CGAA O=C(CSc1nc2ccccc2[nH]1)NC1CCCCC1 146294 ICBBNQAYMAFPQJ-UHFFFAOYSA-N 289.404 3.104 0 50 CGAA Cn1c(-c2nc3ccccc3n2C)nc2ccccc21 301601 BPFMKTFBBPGYDF-UHFFFAOYSA-N 262.316 3.127 0 50 CGAA CCOC(=O)C[C@@](O)(Cc1ccccc1)c1ccccc1 402367 OCQCECKDCKTTGF-SFHVURJKSA-N 284.355 3.070 0 50 CGAA COc1ccc(NC(=O)c2ccccc2F)c(OC)c1 437302 STKYLBGUOFDXKQ-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1ccccc1CNS(=O)(=O)c1ccc(Cl)cc1 459403 ZQNHDJYGBDBPQN-UHFFFAOYSA-N 295.791 3.127 0 50 CGAA CCOC(=O)c1c(-c2cccs2)csc1NC=O 501569 CIQIDBGSEDBMQK-UHFFFAOYSA-N 281.358 3.222 0 50 CGAA COC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1C 527734 VPGYAEXXGGVHPQ-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA C[C@H](OC(=O)Nc1ccccc1)C(=O)OC1CCCCC1 2041743 CAGARDYITLNCKU-LBPRGKRZSA-N 291.347 3.500 0 50 CGAA CC(=O)N(CCN(C(C)=O)c1ccccc1)c1ccccc1 2071668 FHTWCXSHJMLRNY-UHFFFAOYSA-N 296.370 3.093 0 50 CGAA Cc1cccc(Nc2ncc3c(n2)C[C@H](C)CC3=O)c1 2437834 WNVSUSNARMTZTD-NSHDSACASA-N 267.332 3.294 0 50 CGAA CC(=O)c1c(Nc2ccc(C)cc2)cc(C)oc1=O 3880200 MYHQQEPXCJFSHD-UHFFFAOYSA-N 257.289 3.203 0 50 CGAA CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1 3907632 FHWLUAALWWOHQO-UHFFFAOYSA-N 262.284 3.011 0 50 CGAA COC(=O)c1ccc(OC)c(OCc2ccccc2)c1 4557443 JCAPCXSPAUTEJF-UHFFFAOYSA-N 272.300 3.061 0 50 CGAA CN(Cc1nc(-c2ccccc2)no1)C(=O)CC(C)(C)C 6697942 JHFWSABVEJFTLC-UHFFFAOYSA-N 287.363 3.131 0 50 CGAA Cc1ccccc1CC(=O)N1CCc2ccccc21 6699801 ANAYYWVJIRBQIB-UHFFFAOYSA-N 251.329 3.127 0 50 CGAA Brc1c(-c2ccccc2)nc2ncccn12 6740855 ADGMBHUSGZGHTE-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA Cc1ccc(-c2cc3nc(C)c(C)c(O)n3n2)cc1 100891950 XSKDZQXHKITKDU-UHFFFAOYSA-N 253.305 3.027 0 50 CGAA CCn1nncc1CN[C@@H](C)c1ccc(F)c2ccccc12 459541578 WTZQBIWFCIEOQJ-LBPRGKRZSA-N 298.365 3.441 0 50 CGAA Fc1cc(CN2CCCN3CCC[C@H]3C2)c2ncccc2c1 247538583 RJMSVVYXNVMRQA-KRWDZBQOSA-N 299.393 3.044 0 50 CGAA CCCCCc1cc(OC)c(C[C@@H](C)N)cc1OC 27759557 VLJORLCVOAUUKM-GFCCVEGCSA-N 265.397 3.326 0 50 CGAA in-vitro OCc1ccc(-c2ccccc2OC(F)(F)F)nc1 35630075 ASRVJOXNOCXQEA-UHFFFAOYSA-N 269.222 3.140 0 50 CGAA Cc1noc(C)c1CC(=O)N[C@H](C)[C@@H]1C[C@H]1c1ccccc1 252510779 BJSAOUHKQAEQCP-NVGVWMPQSA-N 298.386 3.142 0 50 CGAA C[C@H](C(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccccc1 6260489 KRJOBOLSUOFTQZ-ZDUSSCGKSA-N 296.370 3.131 0 50 CGAA Cc1ccc(O)c(CNC(C)(C)c2nc(C)c(C)s2)n1 124746141 NESAEXBPPCXEAF-UHFFFAOYSA-N 291.420 3.194 0 50 CGAA C[C@H](C(=O)Nc1ccc2c(=O)cc[nH]c2c1)c1ccsc1 357113914 VQFSPHUXLBLIFC-JTQLQIEISA-N 298.367 3.332 0 50 CGAA COC(=O)Cn1ccnc1-c1oc2ccc(C)cc2c1C 71715270 JLOIDQYVCPHXBM-UHFFFAOYSA-N 284.315 3.086 0 50 CGAA Cc1ncc(-c2ccc(F)c3cccnc23)nc1C 216379407 LPXCRIWGDPSQRM-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA CC1CCC(CNC(=O)NCc2cccc(F)c2)CC1 338332926 ZALJXSHZPJQXOR-UHFFFAOYSA-N 278.371 3.451 0 50 CGAA CCC[C@@H]1C=CCN1C(=O)Cc1csc(C(C)=O)c1 216382560 SXXVVLNIGIUVGE-CYBMUJFWSA-N 277.389 3.060 0 50 CGAA Cc1occc1CN=c1ccc2ccc(F)cc2[nH]1 608080338 HXFXFYAHLKDMHS-UHFFFAOYSA-N 256.280 3.309 0 50 CGAA CSCc1ccc(N2CCC([C@H](C)N(C)C)CC2)nc1 82139043 HFVMDLLGICYBBV-ZDUSSCGKSA-N 293.480 3.111 0 50 CGAA C[C@H](CNC(=O)Nc1cccc(Cl)c1)CN1CCCC1 47324101 XYACPQNMJSZUIE-GFCCVEGCSA-N 295.814 3.193 0 50 CGAA COc1cccc(OCCCc2nc(C)cc(C)n2)c1 82120817 OPQMTFAXFGZSPZ-UHFFFAOYSA-N 272.348 3.114 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@]3(C)CC=CC[C@]23C)cc1 45069692 JHDVUWWYNQYGJA-CVEARBPZSA-N 291.416 3.114 0 50 CGAA CNC(=O)Nc1ccc(-c2cccc([C@H](C)O)c2)cc1 96153725 GHWLURZMTWGRGX-NSHDSACASA-N 270.332 3.158 0 50 CGAA O=C(c1cccnn1)N1CCCC[C@@H]1CCc1ccccc1 91829104 BMROOZIGJJWKFF-MRXNPFEDSA-N 295.386 3.104 0 50 CGAA CC(C)c1nn(C)cc1NC(=O)CO[C@@H]1CCCC[C@@H]1C 331111429 JBXHCRHNSZGUTB-GXTWGEPZSA-N 293.411 3.077 0 50 CGAA Cc1cc(Cl)ccc1-c1nc([C@@H]2CCOC2)no1 96133621 UQXNNBDLNDXJOT-SECBINFHSA-N 264.712 3.202 0 50 CGAA Cc1ccc2nc(C)cc(-c3nc([C@@H]4CCOC4)no3)c2c1 96148792 RASMZKHJPYZUBN-GFCCVEGCSA-N 295.342 3.406 0 50 CGAA COc1cccc(C(=O)N2CC[C@@H](CC(C)C)C2)c1F 90422899 BBUSEQOJUBIZTA-LBPRGKRZSA-N 279.355 3.343 0 50 CGAA Cc1nnc(-c2ccc(-c3ccc4c(c3)OCO4)cc2)o1 96179606 HTLWLZFCPDWDCM-UHFFFAOYSA-N 280.283 3.441 0 50 CGAA COc1cccc([C@@H]2CCCCN2CCn2ccnc2C)c1 244811555 SGTFOBQDUYBYDL-SFHVURJKSA-N 299.418 3.427 0 50 CGAA C[C@H]1c2cc(F)ccc2CCN1Cc1cncn1C1CC1 240228101 KGAPUBALJLTAML-LBPRGKRZSA-N 285.366 3.476 0 50 CGAA O=C(c1ccc(O)c(Cl)c1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 299782498 MWRKTEGPZAFYRF-NIFPGPBJSA-N 291.778 3.164 0 50 CGAA CCc1ccc(CN2CCC[C@@H](c3ncc[nH]3)C2)s1 536649115 BKJODGWJLAIIOT-GFCCVEGCSA-N 275.421 3.413 0 50 CGAA CCOC(=O)c1c(Cl)cc(F)cc1Br 263625198 XQIVJBAGRKMOAK-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA Cc1cccc2cc(C(=O)N=S(C)(C)=O)sc12 585134054 BLBVIWFTPOOZOE-UHFFFAOYSA-N 267.375 3.078 0 50 CGAA COC(=O)c1ccc(-c2ccc(Cl)c(O)c2)cc1 65343400 RWWICWFUQKISNP-UHFFFAOYSA-N 262.692 3.499 0 50 CGAA in-vitro CCc1nnc([C@H](C)N2CC(C)(C)OC3(CCCC3)C2)o1 408431732 BFRUDCMFMRGWHF-LBPRGKRZSA-N 293.411 3.117 0 50 CGAA C[C@H](N[C@@H]1C[C@@H]1Cc1ccccc1)c1cccc(CO)c1 272020361 VKSDPJIHRUQQMW-ZOCIIQOWSA-N 281.399 3.461 0 50 CGAA Cc1cscc1C(=O)N[C@@H](C)c1cncs1 170605889 BYGHAAOBNAZMRJ-QMMMGPOBSA-N 252.364 3.004 0 50 CGAA CCCn1nccc1NC(=O)[C@H]1CCc2cc(F)ccc21 667927201 OXIZLYFCYRLFLT-AWEZNQCLSA-N 287.338 3.101 0 50 CGAA Fc1ccccc1CN1CCC(N2CCCCC2)CC1 212485 JCRDCGXZQGCWNC-UHFFFAOYSA-N 276.399 3.276 0 50 CGAA Cc1ccc2[nH]/c(=N\C(=O)c3ccc(F)cc3)sc2c1 188262 RRGGBCGBDBEDTI-UHFFFAOYSA-N 286.331 3.418 0 50 CGAA Cc1ccccc1[C@H]1CCN(CCNCc2ccco2)C1 1506427665 RSKDPXCDJITNMG-INIZCTEOSA-N 284.403 3.167 0 50 CGAA COC1(OC)CC(CN[C@H]2CCCc3ccc(C)cc32)C1 1615551761 PNUUCURDYYOOSA-KRWDZBQOSA-N 289.419 3.361 0 50 CGAA CCn1nc(C)nc1Oc1ccc2sc(C)nc2c1 1800413457 HZMSWERIPLQFLK-UHFFFAOYSA-N 274.349 3.317 0 50 CGAA CCN1CCC[C@@H](c2nccn2-c2ccc3c(c2)COC3)C1 1772815391 KKMWGHRLESTUSD-CQSZACIVSA-N 297.402 3.102 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)Cc2ccccc2)c1 5696630 RYPBEDMZCKEKLN-CYBMUJFWSA-N 299.370 3.124 0 50 CGAA O=C(Nc1ccc(F)cc1)C1C[C@@H]2CCC[C@H](C1)C2=O 14077038 RYLCHRFHBQQVQV-FOSCPWQOSA-N 275.323 3.160 0 50 CGAA Cc1cc(C)c2nc(-c3ccccc3)oc(=O)c2c1 16622141 DPWKZRSOZXNHSO-UHFFFAOYSA-N 251.285 3.472 0 50 CGAA COc1ccc(-c2nc3c(cnn3[C@@H](C)C(C)C)[nH]2)cn1 19111769 VAZPFRHARPTYFB-JTQLQIEISA-N 285.351 3.047 0 50 CGAA Cc1ncncc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 152734297 ZXGAAJOZTSCNMQ-INIZCTEOSA-N 295.386 3.051 0 50 CGAA CN1CC[C@@H](n2ccnc2-c2cccc3ccccc23)C1=O 1857678166 UOCYIRQSRQDRNB-MRXNPFEDSA-N 291.354 3.107 0 50 CGAA OC[C@@H]1OCCN(CC2CCCCC2)[C@H]1c1ccccc1 1875245897 CRELTGLVYMOYLT-ROUUACIJSA-N 289.419 3.001 0 50 CGAA O=C(NCCc1ccccn1)[C@@H]1CCC[C@@H]2CCCC[C@@H]21 253420666 SPTVPFCFNTXWPR-BHYGNILZSA-N 286.419 3.347 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 917527913 IONDOTSKFDGINB-UHFFFAOYSA-N 273.332 3.301 0 50 CGAA CC(=O)N/C(=C/c1cccs1)c1nc(C(C)(C)C)no1 864091465 XBSCUTAXWNUIHO-DHZHZOJOSA-N 291.376 3.063 0 50 CGAA CCn1cnc(C(=O)N[C@@H](c2cccc(C)c2)C(C)C)c1 1150929304 UHQFDHVTPSQWSP-MRXNPFEDSA-N 285.391 3.339 0 50 CGAA COc1cc(F)cc(NCc2cn3ccccc3n2)c1 128453602 LJHYPAASGNIRAG-UHFFFAOYSA-N 271.295 3.094 0 50 CGAA CC[C@]1(C)C=C(C(=O)Nc2ccn(CC(F)(F)F)n2)C1 1776006926 ZQWBFVKFUCJIDG-GFCCVEGCSA-N 287.285 3.130 0 50 CGAA O=C(Nc1cccc(CN2CCCC2)c1)c1ccoc1 40512034 IXYRVVJTVNEYCU-UHFFFAOYSA-N 270.332 3.128 0 50 CGAA c1cc(Cc2noc([C@H]3C[C@@H]4CCCC[C@H]4O3)n2)ns1 2325806803 HREIMVGURIVBOW-MVWJERBFSA-N 291.376 3.137 0 50 CGAA Clc1ccccc1NCn1nnc2ccccc21 86846 TYMCWBNPKBRJMY-UHFFFAOYSA-N 258.712 3.154 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 143318 HYIYPLRXSHPBQS-UHFFFAOYSA-N 286.306 3.061 0 50 CGAA Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 161033 QAHZLNKOVIYDGB-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA biogenic COc1ccc([C@@H](CC(=O)O)[C@@H]2CCOC(C)(C)C2)cc1 209070 TXLJOEPPAWCDRL-UKRRQHHQSA-N 292.375 3.459 0 50 CGAA biogenic CCOc1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1 288956 BIPPYQCOJZOYHW-UHFFFAOYSA-N 298.338 3.433 0 50 CGAA Cc1ccc(NC(=O)c2ccc(C)c(N)c2)c(C)c1 393543 RUEOLHBWSOMCKM-UHFFFAOYSA-N 254.333 3.446 0 50 CGAA Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1 2156596 WCMRFNBAKBTMKX-UHFFFAOYSA-N 270.420 3.139 0 50 CGAA Nc1c(C(=O)c2ccccc2Cl)cnn1-c1ccccc1 2522139 LQJMQUAECWBUFE-UHFFFAOYSA-N 297.745 3.339 0 50 CGAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cc2ccccc2o1 248132612 NOQBNFYRLHFTQI-LSDHHAIUSA-N 298.386 3.132 0 50 CGAA Cc1nc(NC[C@@H]2CCCO2)c2c3c(sc2n1)CCC3 4476195 WWHKTUDDNGFGGO-JTQLQIEISA-N 289.404 3.079 0 50 CGAA Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)no1 4750464 BMTNWUHBNZVGST-UHFFFAOYSA-N 284.359 3.078 0 50 CGAA Cc1cccc(Cn2c([C@H](C)NC=O)nc3ccccc32)c1 4810092 XCIKARICZMWDJH-AWEZNQCLSA-N 293.370 3.200 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2cccc(C)c2)cc1 6700044 ZVZJMWVBAFBFLW-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA COc1ccccc1Nc1nc(C)c2c(n1)C[C@H](C)CC2=O 10156860 KBHARDNWCSEEST-JTQLQIEISA-N 297.358 3.302 0 50 CGAA CCc1sc(-c2nc(C(C)(C)NC(C)=O)no2)cc1C 113759630 DMFRKBGXABTVAV-UHFFFAOYSA-N 293.392 3.040 0 50 CGAA COc1cc2c(Cl)ncnc2cc1Br 114720473 IDPQKIIRMGDHIX-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA Cc1ccccc1[C@@H](NC(=O)C(C)(F)F)c1ccncc1 67712806 ASHQHEQWOSMHET-AWEZNQCLSA-N 290.313 3.251 0 50 CGAA COC1=N[C@@H]2Nc3ccccc3N(C)[C@@H]2[C@@H]1c1ccccc1 23634488 KESBYWNFDZROSE-BBWFWOEESA-N 293.370 3.085 0 50 CGAA c1ccc2ncc(CN[C@H]3CCCSC3)cc2c1 310575078 KCFUXCLTHGJOBQ-AWEZNQCLSA-N 258.390 3.220 0 50 CGAA COc1ccc(C(=O)CSc2ccccn2)cc1 31811 DSOVEFGEVNNEBW-UHFFFAOYSA-N 259.330 3.065 0 50 CGAA COc1ccc(-n2ccnc2-c2ccccc2)cc1CO 65534975 PLLFALRDWCGITJ-UHFFFAOYSA-N 280.327 3.040 0 50 CGAA CS[C@@H]1CCCC[C@@H]1N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 300412218 SAPJVVHQMZAWJD-ITGHMWBKSA-N 269.454 3.064 0 50 CGAA Fc1cc(F)cc(CN2CCC[C@@H]2c2ccn[nH]2)c1 253416952 XGHUPUJKAFCRMH-CQSZACIVSA-N 263.291 3.025 0 50 CGAA O=C(NCc1ccco1)c1ccc(F)c(Br)c1 38537119 GHVJQDNAGLFARB-UHFFFAOYSA-N 298.111 3.111 0 50 CGAA in-vitro C[C@@H]1CCCN(CCOc2ccccc2CN2CCC2)C1 216485711 PFMSXAAVILEFNX-MRXNPFEDSA-N 288.435 3.003 0 50 CGAA COc1c(N)ccnc1-c1ccc([C@@H](C)OC)cc1 215974665 TWTFAXLQCHLUQC-SNVBAGLBSA-N 258.321 3.047 0 50 CGAA OC[C@H]1CCCCC[C@H]1Nc1nc2cc(F)ccc2o1 129969627 ZGHPFFLHZJPRDX-ZYHUDNBSSA-N 278.327 3.320 0 50 CGAA O[C@H]1CC2C(c3ccccc3)C(C[C@@H]1O)C2c1ccccc1 39381648 LVKDIEZKSYGSDC-ASJKBXNASA-N 294.394 3.316 0 50 CGAA O=C(NCCCC[C@@H]1CCCO1)c1ccnc2ccccc12 223049429 FZNHFEIYTVQZLP-CQSZACIVSA-N 298.386 3.314 0 50 CGAA CNc1cc(C(=O)N2CCC[C@@H]2c2ccccc2C)ccn1 96153752 LHXXVLSIBAYHNP-MRXNPFEDSA-N 295.386 3.409 0 50 CGAA C[C@@H](NC(=O)c1cc[nH]c1C1CCC1)c1cscn1 617822003 FQYPARVLBDPJEL-SECBINFHSA-N 275.377 3.230 0 50 CGAA Cc1ccc(SCCCN(C)Cc2nc(C)n[nH]2)cc1 243902119 BGGIPZUEEZCHJW-UHFFFAOYSA-N 290.436 3.036 0 50 CGAA COC(C)(C)C[C@@H](C)NCC1CCN(C2CCCC2)CC1 824250098 RTMJAJCLQPSYFS-OAHLLOKOSA-N 296.499 3.434 0 50 CGAA Cc1ccc([C@@H](C)CCN2CCc3nocc3C2)o1 670434398 NXGUZKFAVWAKBO-NSHDSACASA-N 260.337 3.128 0 50 CGAA Cc1ccc2c(c1)cc(CN(C)Cc1c[nH]nc1C)n2C 952970326 OPSWNILSQWRBEL-UHFFFAOYSA-N 282.391 3.150 0 50 CGAA Cc1cn(CC[C@H]2Sc3ccccc3NC2=O)c(C)n1 631013159 SXGMFRGBWIJDAG-CQSZACIVSA-N 287.388 3.003 0 50 CGAA COC1(c2nc(-c3cccc4[nH]ccc34)no2)CCC1 273736565 LKPBBFJRYCCHPM-UHFFFAOYSA-N 269.304 3.244 0 50 CGAA CC[C@H](NC[C@H](C)[S@](C)=O)c1cccc(Cl)c1F 170080307 YSAJLKRVWAIHRD-BMKPQVEQSA-N 291.819 3.287 0 50 CGAA CC[C@H](C(=O)O)N1CCC[C@H](c2ccccc2)CC1 191416717 QOALGOHAPASWNV-LSDHHAIUSA-N 261.365 3.119 0 50 CGAA Cc1csc(COC(=O)c2cc(Cl)c(Cl)[nH]2)n1 744312104 GCNZCARVEMPPDQ-UHFFFAOYSA-N 291.159 3.443 0 50 CGAA CCS[C@H](C)c1nc(CCC(=O)OC)cs1 195231200 SWPXWJANVXMRFB-MRVPVSSYSA-N 259.396 3.063 0 50 CGAA Cc1nn[nH]c1C(=O)N(C)[C@@H](C)c1ccc2ccccc2c1 1506396882 MJGBINRRJMMFGZ-LBPRGKRZSA-N 294.358 3.100 0 50 CGAA CC(C)Cn1cncc1CNCc1ccc(Cl)o1 1506404517 DYJBFUJCNOFTQT-UHFFFAOYSA-N 267.760 3.075 0 50 CGAA CCCC[C@H](CC)C(=O)N1CCC[C@H](C(=O)OCC)C1 2747697 RIBHHRMZZMFPRW-KBPBESRZSA-N 283.412 3.005 0 50 CGAA OC1(C2CCN(C3CC4(CCCCC4)C3)CC2)CC1 1772816145 KPNNPHLJJHPHGI-UHFFFAOYSA-N 263.425 3.336 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H](C)c1ccccc1 12383830 WLHLUYRIMWBMIB-CHWSQXEVSA-N 287.334 3.470 0 50 CGAA COc1ccccc1OCCCN1CC[C@@H](C)[C@@H](C)C1 16527121 UGXGDJLLVSDCMC-CABCVRRESA-N 277.408 3.442 0 50 CGAA O=C(NCc1ccncc1)c1ccccc1C(F)(F)F 16647750 WHRLQFBKGRZIKE-UHFFFAOYSA-N 280.249 3.030 0 50 CGAA CN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 19359716 GRECSEGRAXDXTR-UHFFFAOYSA-N 296.414 3.013 0 50 CGAA CC(=O)c1cc(CC(=O)NCc2ccc(C)s2)cs1 19788147 FANOHPZTSQCKSV-UHFFFAOYSA-N 293.413 3.180 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)c(C)c1C 19943711 OJGKLWRMMIEPQP-LLVKDONJSA-N 281.421 3.032 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2cccc(F)c2)cc1 514329 XJKHDCOBDBTYRI-LLVKDONJSA-N 289.306 3.240 0 50 CGAA COc1ncccc1C(=O)N1CCC[C@H]1c1cccc(C)c1 340380863 URAMWMMPJQMWEC-INIZCTEOSA-N 296.370 3.376 0 50 CGAA Cc1cnccc1-c1ccc([C@H]2CCCC(=O)N2)cc1 904755692 ZNNJBIVJXZPYPD-MRXNPFEDSA-N 266.344 3.398 0 50 CGAA Cc1cc(SCc2ccon2)nc(-c2ccccn2)n1 1875288101 NLOFYCXRJHKIGE-UHFFFAOYSA-N 284.344 3.127 0 50 CGAA CC(C)COc1ccc(-c2cccc3nc(O)[nH]c23)cn1 1875324331 SJIKMYUXZYWDAB-UHFFFAOYSA-N 283.331 3.365 0 50 CGAA CS(C)(=O)=Nc1ccccc1NCc1cscn1 1775990737 HFMYVCKQUIVTGY-UHFFFAOYSA-N 281.406 3.114 0 50 CGAA Cc1ccc(CN(C)C[C@@H](O)Cc2ccccc2)cc1 193189244 WCKSCFAARXCOBA-SFHVURJKSA-N 269.388 3.030 0 50 CGAA C[C@@H](O)c1nc2ccccc2n1Cc1ccc(F)cc1 99221 GUTHCQPASFQRLC-LLVKDONJSA-N 270.307 3.277 0 50 CGAA C[C@H](N[C@H]1CCN(C2CC2)C1)c1cccc2cnccc12 2325773939 BIIUCXHJBAQSNN-ZFWWWQNUSA-N 281.403 3.122 0 50 CGAA CCOc1ccccc1[C@H]1CCC[C@H]1NCCCCO 2325840911 XFUKTRDILGLHHH-GDBMZVCRSA-N 277.408 3.084 0 50 CGAA C[C@@](O)(CNCc1ccc2c(c1)CCCC2)C1CCC1 2325841910 JMTCJBGEAHHGJC-GOSISDBHSA-N 273.420 3.206 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cccc(Cl)c1 128868 WFXJKIPVHFUFBE-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA O=C1c2ccc(F)cc2C(=O)N1c1nc2ccccc2s1 198532 GBZBIXUKYZSMMK-UHFFFAOYSA-N 298.298 3.236 0 50 CGAA Nc1nc2ccccc2n1CCOc1ccccc1Cl 274952 UPDYFODQZAARMC-UHFFFAOYSA-N 287.750 3.351 0 50 CGAA c1cc(-c2ocnc2CC2CC2)n(-c2ccncc2)c1 2356154002 DGRCOCYXDWNIGZ-UHFFFAOYSA-N 265.316 3.480 0 50 CGAA Cc1ccoc1C(=O)NC(=S)Nc1ccc(Cl)cc1 2532419 SPPIVJQNUMAIOG-UHFFFAOYSA-N 294.763 3.368 0 50 CGAA CCCOc1cc(Br)c(C=O)cc1OCC 2767344 YPOOKBARWRDKRX-UHFFFAOYSA-N 287.153 3.449 0 50 CGAA Cc1ccc(CC(=O)Nc2nnc(CC(C)C)s2)cc1 2826836 ADWZNAYSQZDBPT-UHFFFAOYSA-N 289.404 3.226 0 50 CGAA Cc1ccccc1-c1nnc(-c2ccc(N)cc2)o1 6703396 QSPAXQNNSUIBEA-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA O=C(NCc1ccco1)Nc1ccc(F)c(Cl)c1 6728830 SSYMHUREOHXXQO-UHFFFAOYSA-N 268.675 3.394 0 50 CGAA CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(F)cc1 100316181 XGGBVDXMHJUCLX-HNNXBMFYSA-N 296.301 3.047 0 50 CGAA Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(O)c1C 101028701 ONBWQBKUWFTEMI-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CNC1CCCC1)C2 101213888 BWWGWNBYWLQPPZ-ZDRJDWQYSA-N 295.467 3.111 0 50 CGAA CN(C(=O)c1c(O)cccc1O)[C@H]1CCCc2ccccc21 67974629 HILQCMNRFYJLFL-AWEZNQCLSA-N 297.354 3.247 0 50 CGAA CC(C)[C@H](CO)N[C@@H](C)Cc1cccc(C(F)(F)F)c1 32593246 RMUYYGBRKXYDEH-FZMZJTMJSA-N 289.341 3.243 0 50 CGAA CC(C)Cn1nccc1NC(=O)N[C@@H]1C[C@H]1c1ccccc1 67560290 XZGWLSKJMARPOV-LSDHHAIUSA-N 298.390 3.217 0 50 CGAA Cc1cc(C)cc(OCC(=O)n2nc(C)c(Cl)c2C)c1 483947 SIUXVRAMCWAYOZ-UHFFFAOYSA-N 292.766 3.489 0 50 CGAA C[C@H]1CC(CNC(=O)c2coc3ccccc23)C[C@H](C)O1 281405306 WOVDXMYQWKXWSX-RYUDHWBXSA-N 287.359 3.366 0 50 CGAA CN(CCC1(O)CCCC1)Cc1cccc2cc[nH]c12 216379161 VCAAOBNDBQQWTF-UHFFFAOYSA-N 272.392 3.295 0 50 CGAA CCc1oc2ccccc2c1C(=O)NC1(C)CCOCC1 161509326 WAVUGSLJPQSPQE-UHFFFAOYSA-N 287.359 3.294 0 50 CGAA CCc1ccc(C(=O)N[C@@H](c2cccc(C)n2)C2CC2)[nH]1 426381489 QEDHAQVNABEXER-MRXNPFEDSA-N 283.375 3.162 0 50 CGAA Cc1cccc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)c1 146380302 ODOLAXVYWWDPNU-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1 95391427 PJTDSUPVXRDIDC-UHFFFAOYSA-N 258.369 3.124 0 50 CGAA Cc1ccc(-c2n[nH]c(C(F)(F)F)n2)c2cccnc12 96137140 YBTFTHLHRISLRY-UHFFFAOYSA-N 278.237 3.347 0 50 CGAA Cc1cccnc1CN1CCCN(c2ccccc2)CC1 180442461 XOTJNCWQAVGFGU-UHFFFAOYSA-N 281.403 3.102 0 50 CGAA CCCc1occc1C(=O)N1CCC[C@@](CO)(C(C)C)C1 294983676 ZKDPLGZHCGGOHL-QGZVFWFLSA-N 293.407 3.103 0 50 CGAA C[C@H](c1ncnn1-c1ccc(F)c(F)c1)N1CCCCC1 670466586 LWQYRVKVTLRLGF-LLVKDONJSA-N 292.333 3.092 0 50 CGAA Clc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)o1 670464049 ITEUCDUUHNQBTK-JTQLQIEISA-N 265.744 3.036 0 50 CGAA COC[C@@H]1CCCN1C(=O)CC12CC3CC(CC(C3)C1)C2 674528363 NEDGORJKJBNWRD-KUNBBXKYSA-N 291.435 3.230 0 50 CGAA Cc1cccc(N2CCN(Cc3cccc(O)c3)CC2)c1C 55543413 XBNKQBFVIMHWJI-UHFFFAOYSA-N 296.414 3.331 0 50 CGAA COc1ccc(OC)c(-c2ccc(Cl)c(C(N)=O)c2)c1 952973014 XELLQODPFQVSKQ-UHFFFAOYSA-N 291.734 3.123 0 50 CGAA Cc1ccccc1-c1cccc(CN2C[C@@H](O)[C@H](F)C2)c1 952968532 HFQAEFDZKGLMGP-QZTJIDSGSA-N 285.362 3.177 0 50 CGAA Cc1cc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc(C)n1 952988439 PTGMOJCYTFSDHA-GFCCVEGCSA-N 282.343 3.274 0 50 CGAA O=C(Cc1cncc2ccccc12)Nc1ccccc1 1440567650 XBRJTBLYIAYTOZ-UHFFFAOYSA-N 262.312 3.416 0 50 CGAA CC[C@@H]1C=CCN1C(=O)CN1CCC(c2ccccc2)CC1 952990728 SSXQPIICOBXPPB-GOSISDBHSA-N 298.430 3.043 0 50 CGAA Cc1ccc(-c2ccccc2CN[C@H](C)c2nncn2C)o1 952874116 WLCWUGZQBPQZMA-CYBMUJFWSA-N 296.374 3.234 0 50 CGAA COc1cccc([C@H]2CCCN2Cc2nccs2)c1 243956892 CDYNJHISXWLGRG-CQSZACIVSA-N 274.389 3.489 0 50 CGAA Cc1cc(OC(C)(C)C(=O)Nc2ccon2)ccc1Cl 16605620 PHWKLFQNUQZFKN-UHFFFAOYSA-N 294.738 3.433 0 50 CGAA CCc1ncnc(Oc2cccc(-n3ccnc3)c2)c1F 301992803 NHKSZEJINBPTRQ-UHFFFAOYSA-N 284.294 3.156 0 50 CGAA O=C(Nc1ccsc1)C1(C(=O)Nc2ccsc2)CC1 170593627 GNFNMCVUAHGIIX-UHFFFAOYSA-N 292.385 3.167 0 50 CGAA CNC(=O)Cc1ccc(N[C@@H](C)C[C@H]2C=CCC2)cc1 1775990691 AHTCMJXNVDGZHL-KBPBESRZSA-N 272.392 3.132 0 50 CGAA CSC[C@@H](C)C(=O)N1CC2(CCC2)[C@H]1c1cccnc1 585130872 FCDJMPKLODGDFX-TZMCWYRMSA-N 290.432 3.134 0 50 CGAA O=C(CSc1nc2ccccc2s1)NC1CCCC1 210823 OADYLYORLRNWBL-UHFFFAOYSA-N 292.429 3.447 0 50 CGAA c1ccc(NCc2nc(-c3ccccc3)no2)cc1 203374 KVZIUGGVUJTACY-UHFFFAOYSA-N 251.289 3.349 0 50 CGAA CCOc1ccc(/C=C/C(=O)NC2CCCC2)cc1 315300 BNYNWTOODGNTRM-FMIVXFBMSA-N 259.349 3.157 0 50 CGAA Cc1nn(C[C@@H](C)C(=O)Nc2ccc(F)cc2)c(C)c1C 12420394 XJWYHESHADKBKL-SNVBAGLBSA-N 289.354 3.222 0 50 CGAA O=C(NCc1ccccn1)c1cc2c(s1)CCCCC2 16580641 PXBAWHDYZFZAEP-UHFFFAOYSA-N 286.400 3.342 0 50 CGAA FC(F)(F)c1cccc(I)c1 167049 IGISPMBUGPHLBY-UHFFFAOYSA-N 272.007 3.310 0 50 CGAA in-vitro CCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1 225782447 SQMJZOGWDCACNQ-NSHDSACASA-N 274.345 3.429 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1ccccc1F 3356583 OHLKECRVXKFXTB-LLVKDONJSA-N 273.307 3.325 0 50 CGAA Cc1ccc(-c2cnc([C@H]3CCCNC3)nc2)c(C)c1 904856532 CLHSNTSGOBVYPC-AWEZNQCLSA-N 267.376 3.227 0 50 CGAA c1ccc(-c2ccc(OC[C@H]3C[N@]3C3CCC3)cn2)cc1 1875379763 WHVHTMFSDYGWRP-OXQOHEQNSA-N 280.371 3.364 0 50 CGAA COc1ccc(CNc2ccc3[nH]ncc3c2)cc1 23282811 USRDCGQNCCMXJX-UHFFFAOYSA-N 253.305 3.184 0 50 CGAA CCC1(O)CCN(Cc2cccc(C(F)(F)F)c2)CC1 266523937 AETNLPDLEZKVFV-UHFFFAOYSA-N 287.325 3.442 0 50 CGAA Cc1ccc(S(=O)(=O)[N@]2[C@@H](C)[C@@H]2c2ccccc2)cc1 2039087221 VFDVJMZURMPFOQ-IAOVAPTHSA-N 287.384 3.129 0 50 CGAA CSc1nc2ccccc2n1CC(=O)Nc1ccccc1 60905 UTBJAVSKIZCNDY-UHFFFAOYSA-N 297.383 3.397 0 50 CGAA Cc1cnc(C)c(-c2cc(-c3ccccc3)no2)n1 2100557398 RFHWBSPHHIDYGQ-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA COc1ccccc1NC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C2=O 352941 ZCNVYVBNYBNKPW-GTNSWQLSSA-N 287.359 3.029 0 50 CGAA O=C(NC(=S)Nc1ccccc1F)c1cccs1 359504 AFAWZYXWKQOBFI-UHFFFAOYSA-N 280.349 3.014 0 50 CGAA Cc1cc(C)c(C)c(OCC(=O)NC2CCCC2)c1 382539 KMIRSMODQJYQIS-UHFFFAOYSA-N 261.365 3.049 0 50 CGAA Cc1ccccc1-c1cc2nc3c(c(O)n2n1)SCC3 448322 GRPSPWZWKVXUCA-UHFFFAOYSA-N 283.356 3.059 0 50 CGAA c1coc(-c2nnc3sc(C4CCCCC4)nn23)c1 531836 SWTUPSNBTSPBIH-UHFFFAOYSA-N 274.349 3.494 0 50 CGAA in-vitro CSc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 2872396 KUSKLTXBCSOXCM-UHFFFAOYSA-N 297.376 3.348 0 50 CGAA CC[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1 2942776 UUMKBUQTHXTGIW-QGZVFWFLSA-N 267.372 3.367 0 50 CGAA C[C@@H](Oc1ccccc1)c1nc(-c2cccnc2)no1 6729638 CZRKASLGEGIXCR-LLVKDONJSA-N 267.288 3.272 0 50 CGAA Oc1nc(SCc2cccc(Cl)c2)nc2[nH]cnc12 10003266 HAJCGUUELBBTTP-UHFFFAOYSA-N 292.751 3.004 0 50 CGAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@H]1C=C[C@H]2C12CC2 101114537 CGVDYBBWNDAQHY-JYILRKAJSA-N 299.757 3.042 0 50 CGAA CCC1CCC(N(CCO)Cc2ccccc2)CC1 23280843 AECVUUSAWFZGMF-UHFFFAOYSA-N 261.409 3.450 0 50 CGAA O=C(c1cccnc1)c1ncc(C(F)(F)F)cc1Cl 1391640 CJCPHHVTVFBSTE-UHFFFAOYSA-N 286.640 3.380 0 50 CGAA Cc1ccc([C@@H]2NC(=O)c3c(sc4c3CCC4)N2)cc1 2735705 POVLMLBJSYJPRO-CQSZACIVSA-N 284.384 3.399 0 50 CGAA O=C(Nc1ccc2[nH]c(C3CCC3)nc2c1)C1CCOCC1 119712908 KOOONTVWQACUCX-UHFFFAOYSA-N 299.374 3.196 0 50 CGAA Cc1nc(C)n(Cc2ncc(-c3ccccc3Cl)o2)n1 150884168 OTNUDVGJXZEQGY-UHFFFAOYSA-N 288.738 3.252 0 50 CGAA Cc1ccc(C)c(NC(=O)c2ccnc(-n3cccn3)c2)c1 129469308 YPGCVJBBVXDABD-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1csc(N2CCC[C@@H](OCc3cccnc3)C2)n1 77354107 PNOXKVYLZBGPAZ-CQSZACIVSA-N 289.404 3.032 0 50 CGAA CCc1ccc(CN(C)Cc2c(C)nc3ccccn23)nc1 216168541 HNSAOVBNHHWTIL-UHFFFAOYSA-N 294.402 3.232 0 50 CGAA Cc1ccnc2[nH]c(SCc3ncoc3C3CC3)nc12 450938637 ZTUQOVOUBJLIKI-UHFFFAOYSA-N 286.360 3.424 0 50 CGAA N=c1ccc(Cl)cn1Cc1cccc2cccnc12 334157736 OCCSMYOYBCRWRY-UHFFFAOYSA-N 269.735 3.217 0 50 CGAA O=C(c1cccc(Oc2ncccn2)c1)N1CCCCCC1 85534067 QHPXWWYABWYHBC-UHFFFAOYSA-N 297.358 3.285 0 50 CGAA C[C@@H](N)c1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1 335627932 WBLGKFUKPWXUAQ-KDOFPFPSSA-N 294.398 3.336 0 50 CGAA Cc1cc2cc(C(=O)NCC3(O)CCCCC3)ccc2o1 97694732 XWEPSRUEICFHCJ-UHFFFAOYSA-N 287.359 3.166 0 50 CGAA CCCn1nc(C2CC2)nc1CCCN1CCCCCC1 96141391 ITMYJPGPONBEHD-UHFFFAOYSA-N 290.455 3.374 0 50 CGAA Cc1cnc(CN2CCC[C@@H](c3ccccc3)C2)cn1 334525393 AEAOFDOKZBZDBW-MRXNPFEDSA-N 267.376 3.165 0 50 CGAA CC(C)N1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 239386683 PZEZSOQEPIUOAT-HOTGVXAUSA-N 250.430 3.124 0 50 CGAA CCCCn1cc(Br)c(C(F)(F)F)n1 95495574 NNCCJUQHKDUBCU-UHFFFAOYSA-N 271.080 3.465 0 50 CGAA Cc1ccc2nc(C(=O)N3CCC[C@@H]3C)ccc2c1 293370728 HNYRGJAAAGVMMM-LBPRGKRZSA-N 254.333 3.168 0 50 CGAA COc1ccc(-c2ccc(C(C)(C)C(N)=O)cc2)c(OC)c1 96139027 XXYHTLZUSAOCLK-UHFFFAOYSA-N 299.370 3.134 0 50 CGAA CC1(C)CCC[C@@]2(C)[C@H](CC(=O)O)[C@](C)(O)CC[C@H]12 247994862 ASWLRRLLSBVSOH-NOXHYTERSA-N 268.397 3.455 0 50 CGAA O=C(Nc1ccc(F)nc1)N1CC(C2CCCCC2)C1 296960730 GCHZLMCAXQSUPZ-UHFFFAOYSA-N 277.343 3.265 0 50 CGAA Cc1ccc(CCC(=O)NCC[C@@H]2CCCOC2)c(C)c1 534652353 URTKCPKGGBVQQP-INIZCTEOSA-N 289.419 3.169 0 50 CGAA CCCN(Cc1cccc(Cl)c1)C(=O)NC[C@@H](C)OC 534582459 JSYYTGPXYWVMRL-GFCCVEGCSA-N 298.814 3.297 0 50 CGAA CCc1c(C)nc(C)nc1-c1c(OC)cccc1OC 534649901 HWALQNJIWQRICL-UHFFFAOYSA-N 272.348 3.340 0 50 CGAA O[C@H](CNCc1ccccc1Cl)c1ccsc1 219107122 MQIURWYSOIWJRS-CYBMUJFWSA-N 267.781 3.225 0 50 CGAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2CCCCO2)n1 190384264 QXVVTIKYSSSUJQ-TUAOUCFPSA-N 280.368 3.230 0 50 CGAA CCn1cc(N(CC(C)C)C(=O)c2ccc(Cl)o2)cn1 585125191 JXNJMSIKRPTERP-UHFFFAOYSA-N 295.770 3.452 0 50 CGAA C[C@H](CNC[C@H]1CCC=CO1)c1nc(-c2ccccc2)no1 194532714 ZAQNVLZOCOZROS-UKRRQHHQSA-N 299.374 3.122 0 50 CGAA c1cc(C2(c3noc(-c4ccoc4)n3)CCC2)ccn1 656032422 HHEMXAWPXXPEPW-UHFFFAOYSA-N 267.288 3.195 0 50 CGAA CC1=N[C@H](Cc2ccccc2)C(=O)Nc2ccccc21 1615058151 LEWUHWNBJRZKOK-MRXNPFEDSA-N 264.328 3.059 0 50 CGAA O=C(COc1ccccc1Cl)Nc1ccccc1F 94362 LYUGQVDSSZEXBV-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA COc1c(C)cc(-c2nc(N)nc(C)c2Cl)cc1C 1505847052 BGNNSSPAKUVOMM-UHFFFAOYSA-N 277.755 3.313 0 50 CGAA CC(C)Cc1ccccc1C(=O)NCc1ccco1 241775901 RQAYMBDKOIWQCP-UHFFFAOYSA-N 257.333 3.408 0 50 CGAA NC(=O)c1cnc(Cl)cc1Nc1ccccc1Cl 1565504717 IQJKFIKLLQKKDJ-UHFFFAOYSA-N 282.130 3.231 0 50 CGAA COc1ccc(Oc2ccc3sc(C)nc3c2)nn1 1775980256 WLVGFEAXFKACJP-UHFFFAOYSA-N 273.317 3.196 0 50 CGAA c1ccc(CO[C@H]2C[C@H](Nc3ncnc4cc[nH]c34)C2)cc1 1772809588 YKNIQXNHXMMPQP-HDJSIYSDSA-N 294.358 3.118 0 50 CGAA Cc1cc(C(=O)NCc2cccc(Cl)c2)c(C)o1 13327388 AHOCFQUIYLWPGM-UHFFFAOYSA-N 263.724 3.480 0 50 CGAA COc1ccccc1CCNC(=O)c1csc(C)c1C 13327965 ZRLOBMMPGLHCQQ-UHFFFAOYSA-N 289.400 3.346 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1ccccc1 5510764 UZNWPNRZIYONLI-LBPRGKRZSA-N 255.317 3.186 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(F)cc1 5965486 WLNFBRHSSMPRMD-NSHDSACASA-N 289.306 3.240 0 50 CGAA CCN(C(=O)c1cccc(OC)c1)c1ccccc1C(=O)O 16623391 WHNAHLCJCFAKLS-UHFFFAOYSA-N 299.326 3.060 0 50 CGAA Cc1ccc(C(=O)NC(C)C)cc1NC(=O)c1ccccc1 16624882 QYJGXVDUSPRYPG-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA COc1cccc(NC(=O)CCc2ccc(F)cc2)c1 18114119 MEDPAMUPQYNWNR-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3 18324746 KINIFUNCIUQZIE-UHFFFAOYSA-N 291.372 3.457 0 50 CGAA aggregator Cc1ccsc1-c1nnc(NCc2cncs2)o1 225583870 MLCMVNABEPVJNG-UHFFFAOYSA-N 278.362 3.175 0 50 CGAA Cc1c(Br)sc(Br)c1C(=O)O 1857780982 AWAZKJONRRUEAP-UHFFFAOYSA-N 299.971 3.280 0 50 CGAA Cc1noc(/C=C/c2ccc(C(F)(F)F)c(O)c2)n1 1875340009 IBOPLBINGLKBIS-HWKANZROSA-N 270.210 3.273 0 50 CGAA CCN(CC)CCN(C)Cc1ccccc1Cl 19636805 FOTHKOAHHQFSGH-UHFFFAOYSA-N 254.805 3.114 0 50 CGAA CC1(C)C[C@@H](n2ncc3cc(F)ccc3c2=O)C(C)(C)O1 899357065 AUKKRHVTXRTFGI-CYBMUJFWSA-N 290.338 3.054 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)NC2CCCCC2)no1 35511317 FITQZJZMKQQPQS-AWEZNQCLSA-N 277.368 3.162 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccccn1 312972 HDOUFQDCGPICMB-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA O=Cc1cccc(OC(=O)c2ccc(Cl)cc2)c1 317143 LUHQOTRRNVKUFT-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA O=C(CSC(=O)c1ccccc1)c1ccccc1 384104 MDBOHMNQWOBHGI-UHFFFAOYSA-N 256.326 3.443 0 50 CGAA CCCCNC(=O)CCCOc1ccc(CC)cc1 1773858 XSHFNCQAEIEZPG-UHFFFAOYSA-N 263.381 3.324 0 50 CGAA CCCCOc1ccc(/C=C/C(=O)NC(C)C)cc1 1779942 QYMABJIOSDFFRG-DHZHZOJOSA-N 261.365 3.403 0 50 CGAA CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1 1847743 OFAIGZWCDGNZGT-UHFFFAOYSA-N 289.419 3.383 0 50 CGAA in-man CCOCCCNC(=O)C1(c2ccccc2)CCCC1 2860774 LBVFDDJKRKJCAY-UHFFFAOYSA-N 275.392 3.041 0 50 CGAA CC1CCN(CCOCCOc2cccc(Cl)c2)CC1 2956788 GOWLHRNPGXRIJS-UHFFFAOYSA-N 297.826 3.467 0 50 CGAA Cc1ccc(OC(C)(C)C(=O)Nc2cccnc2)cc1 6613734 GSIOOFOMZFMPOT-UHFFFAOYSA-N 270.332 3.186 0 50 CGAA O=C(Nc1ccc(Cl)cc1)c1cccc(-n2cnnc2)c1 6704007 YOBPKOZYNXYEKR-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA CC[C@@H](NC(=O)/C=C(\C)c1cccc(F)c1)c1ncc[nH]1 221872616 POFMLQAXSDTIHJ-CFRMROPGSA-N 287.338 3.220 0 50 CGAA C[C@@H](c1ccccc1)n1c(CCO)nc2ccccc21 8786062 YSZHVJSNEBDICA-ZDUSSCGKSA-N 266.344 3.180 0 50 CGAA CC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1 425589 DJYPPKXJBSHHDF-UHFFFAOYSA-N 287.754 3.289 0 50 CGAA O=C(C[C@H]1OCCc2ccccc21)Nc1ccccc1 114995358 KFYQUFBSAVUYNU-MRXNPFEDSA-N 267.328 3.329 0 50 CGAA c1ccc(CNCCN2CCC[C@H]3CCC[C@H]32)cc1 228068610 ZJSKXUTVCJROCT-IAGOWNOFSA-N 258.409 3.041 0 50 CGAA Oc1ccc(-c2ccc(Cn3ccnc3)cc2)cc1 65383925 FDGRQJDCGKAVRE-UHFFFAOYSA-N 250.301 3.304 0 50 CGAA Cc1ccoc1CN1CCC(O)(c2ccccc2)CC1 20109982 QZJJBMVGGZFACK-UHFFFAOYSA-N 271.360 3.072 0 50 CGAA COc1ccc(CC[C@@H](C)NCCN2CCCCC2)cc1 22455527 HBRULDLGSGQNDI-MRXNPFEDSA-N 290.451 3.092 0 50 CGAA O=C(O)c1ccc2cc(Cl)cc(Br)c2n1 230094303 RVWFRXVUAFXRHQ-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2F)S1 149821956 LKJGHVNGQDVKMX-QPJJXVBHSA-N 291.225 3.168 0 50 CGAA O=C(Nc1ccccc1)c1ccc(-c2cc[nH]n2)s1 431200984 BJSORUAIQYLQDE-UHFFFAOYSA-N 269.329 3.391 0 50 CGAA Cn1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1 36619706 QFWGRLCHKHOAKG-AWEZNQCLSA-N 289.766 3.051 0 50 CGAA CN(C(=O)COC1CCCCC1)c1nc2ccccc2o1 128938333 CRXJUVBWLUJXHX-UHFFFAOYSA-N 288.347 3.140 0 50 CGAA Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)[C@@H]1CC12CC2 335194454 RVUSKXNRKIMBFL-KBPBESRZSA-N 287.407 3.270 0 50 CGAA CC(C)c1nccn1[C@H]1CCN(Cc2ccccc2)C1 71499063 IARUBDLNVSGERK-INIZCTEOSA-N 269.392 3.454 0 50 CGAA CC[C@@]1(C(C)C)C[C@H]1NC(=O)c1cn(C)nc1C(C)(C)C 457266768 FZDDZFZWIGLNOP-DYVFJYSZSA-N 291.439 3.272 0 50 CGAA C[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)[C@@H](c2ccccc2)CO1 227256021 MZQNZPPKOOAHGB-BFYDXBDKSA-N 285.387 3.331 0 50 CGAA CCc1ccc(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 225267132 VDNCJUHRZPOXCR-JYJNAYRXSA-N 257.377 3.096 0 50 CGAA O=C(O)[C@@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 228514435 MYDMYKCOAUSFQL-HNNXBMFYSA-N 281.311 3.048 0 50 CGAA O=S(=O)(Cc1ccccc1Cl)c1cccc(O)c1 184000046 BILWCEVOAGPUDQ-UHFFFAOYSA-N 282.748 3.020 0 50 CGAA CCOc1ccc(Br)c(O)c1Cl 261494446 XTWBHNUZVNNDCO-UHFFFAOYSA-N 251.507 3.207 0 50 CGAA CC(C)n1cncc1CN(C)[C@@H](C)c1ccccn1 102536806 FQDUUHKABGHMQJ-ZDUSSCGKSA-N 258.369 3.052 0 50 CGAA CCc1cc2c(N3CCC[C@@H]3c3ccn[nH]3)ncnc2s1 170616234 JTRAKFPKJBQWKZ-CYBMUJFWSA-N 299.403 3.318 0 50 CGAA CO[C@@H]1CCCN(c2cc(C)c3cc(F)ccc3n2)C1 1506430180 XOLKATUFJOJGHC-CYBMUJFWSA-N 274.339 3.298 0 50 CGAA CCOC(=O)c1cc(Br)ccc1Cl 157285 AMGWDYLEMSMUIO-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA in-vitro Cc1noc(C)c1[C@H](C)C(=O)NC1(C)CCCCC1 225525830 WIDUUDGPSDOFRP-JTQLQIEISA-N 264.369 3.234 0 50 CGAA CC1(C)C(=O)O[C@H](/C=C\c2ccccc2)C(C)(C)C1=O 12384117 YQWOSVOZJKCJSC-BSYHEUMXSA-N 272.344 3.247 0 50 CGAA CC(C)(C)OC[C@@H](O)CN1C(C)(C)CCCC1(C)C 12384479 CPNRZJGFJXKCSZ-ZDUSSCGKSA-N 271.445 3.206 0 50 CGAA CCCCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 16602865 YEKFPRHKYZMGNJ-OKILXGFUSA-N 275.392 3.279 0 50 CGAA COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1OC 4813492 DUZZZBSTZJDBMZ-UHFFFAOYSA-N 283.331 3.030 0 50 CGAA C[C@@H]1CCN(C(=O)c2cccc3cc(O)ccc23)[C@@H]1C 631617222 MXUPWHWBOMVQNQ-VXGBXAGGSA-N 269.344 3.416 0 50 CGAA C=CC(=O)N[C@H](C)c1ccc(Cl)cc1Br 1875387717 UJVNKPHLFIJBAC-SSDOTTSWSA-N 288.572 3.466 0 50 CGAA Fc1cncc(-c2cn(CC[C@H]3CCCC3(F)F)nn2)c1 887426568 LMCILMXZYUZLTQ-LLVKDONJSA-N 296.296 3.305 0 50 CGAA c1ccc(O[C@@H]2CCN(c3cnc4ccccc4n3)C2)cc1 1187089765 BCVBLWCQRWOBLT-OAHLLOKOSA-N 291.354 3.288 0 50 CGAA Nc1cc(NCC(c2ccccc2)c2ccccc2)ncn1 1322496644 VZIUZTWTJBUBIX-UHFFFAOYSA-N 290.370 3.303 0 50 CGAA COc1ccc(C=O)cc1COc1ccc(F)cc1 35795 KRMUDYYSXDSLOC-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA CCN(CC)Cc1cc(C(=O)O)oc1C(C)(C)C 56359 YBQNHLJVILVQTF-UHFFFAOYSA-N 253.342 3.117 0 50 CGAA O=c1oc2ccccc2c2[nH]c(-c3ccccc3)nc12 202290 OCYCHLUIIFERGO-UHFFFAOYSA-N 262.268 3.336 0 50 CGAA CCc1cc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)cs1 214028 RDUXSZMLSLXXEX-JTQLQIEISA-N 295.433 3.411 0 50 CGAA COc1ccccc1[C@@H](O)c1nccn1Cc1ccccc1 1221278 OLNIXONOUHEYDA-QGZVFWFLSA-N 294.354 3.022 0 50 CGAA Cc1cccc(Cl)c1NC(=O)[C@@H](C)N1CCCC1 1761745 GZHKUTDIVRBMIO-LLVKDONJSA-N 266.772 3.071 0 50 CGAA Cc1cc(N2CCOCC2)c2c(c1)c1ccccc1n2C 3468904 AMDOZHJRLTVPMM-UHFFFAOYSA-N 280.371 3.477 0 50 CGAA COCC(=O)Nc1cc2oc3ccccc3c2cc1OC 3642217 VTHJAFYVFFFHIN-UHFFFAOYSA-N 285.299 3.180 0 50 CGAA Cc1ccc2nc(Nc3ccc(F)cc3)c3nncn3c2c1 4835067 KZLXUSJNIVKEHC-UHFFFAOYSA-N 293.305 3.469 0 50 CGAA CCCCC(=O)Nc1ccc(Br)c(C)n1 4843231 OTQCFCGBAJHWFX-UHFFFAOYSA-N 271.158 3.281 0 50 CGAA Cc1ccc(C[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 100851526 WOHLSIHVAQRYCF-INIZCTEOSA-N 293.366 3.426 0 50 CGAA COCCN(C/C=C/c1ccccc1)Cc1ccoc1 55568819 FMAVHVMYRPRSEL-VMPITWQZSA-N 271.360 3.441 0 50 CGAA CC(C)Cc1cc(C(=O)N(C)Cc2cccs2)on1 65420727 CZGHAPJWJCJYAV-UHFFFAOYSA-N 278.377 3.207 0 50 CGAA C[C@@H](Cc1cn(Cc2ccccn2)nn1)c1ccccc1 67804416 GYHZFBCUGNEJNY-AWEZNQCLSA-N 278.359 3.068 0 50 CGAA CS[C@@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248339924 UFPUXUACPCHQCL-ICUOPCATSA-N 255.427 3.069 0 50 CGAA CC(C)Nc1cc(-c2cccc3[nH]ccc23)ncn1 67851620 XKXDUSFWCNNEQE-UHFFFAOYSA-N 252.321 3.445 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1CCc2ccccc2[C@H]1C 170950714 MAHZGMUZIZPAAS-CQSZACIVSA-N 297.402 3.105 0 50 CGAA Nc1cc(Br)c(F)c(C(F)(F)F)c1 63772322 FNWBXSBUORVUQH-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA CC[C@@H](c1cccnc1)N(C)Cc1ccccc1C(=O)O 67742309 AEFWKOYVFDYMPX-INIZCTEOSA-N 284.359 3.363 0 50 CGAA O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1 4739 JRCSIJIHRYHSEY-UHFFFAOYSA-N 290.244 3.405 0 50 CGAA Cc1ccc([C@@H](C)CCN(C)Cc2cn(C)nc2C)o1 215984833 ZFNIOWFUTAXNKD-LBPRGKRZSA-N 275.396 3.256 0 50 CGAA CC(C)(CNC(=O)Cc1ccoc1)c1cccc(F)c1 125278601 JZWIRJFZYYWIDE-UHFFFAOYSA-N 275.323 3.055 0 50 CGAA C[C@@H](C(=O)Nc1ccc2c(=O)cc[nH]c2c1)c1ccsc1 357113915 VQFSPHUXLBLIFC-SNVBAGLBSA-N 298.367 3.332 0 50 CGAA CC1=C(C)CN(S(=O)(=O)c2ccc(Cl)cc2)CC1 481580775 YXNMZKXGOPYCQJ-UHFFFAOYSA-N 285.796 3.071 0 50 CGAA CC(C)C[C@@H]1OCCC[C@H]1NCc1ccc(C(=O)O)cc1 263567708 GSFSDZGRDQOVRV-CVEARBPZSA-N 291.391 3.068 0 50 CGAA Cc1ccc(CN(CCO)Cc2cc(C(C)C)on2)s1 240824912 QLYOMUOLCYXRHS-UHFFFAOYSA-N 294.420 3.162 0 50 CGAA CC[C@H](NC(=O)c1csc(C(C)C)c1)[C@H]1C[C@H](O)C1 244723527 MDGFXYMHXAYKFL-DRZSPHRISA-N 281.421 3.151 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 257365496 CYBMHYZFZQNRLX-IYTWNDGFSA-N 299.414 3.347 0 50 CGAA COCCc1nc(C2CCC2)n(Cc2ccccc2C)n1 670458288 MNTJJRZAOGEPSN-UHFFFAOYSA-N 285.391 3.091 0 50 CGAA Cc1csc(CNC(=O)C2=Cc3ccccc3OC=C2)n1 670450632 LJJXVOWBHVDLDR-UHFFFAOYSA-N 298.367 3.057 0 50 CGAA CCCN(CCC)[C@@H](C(=O)OCC)c1ccccc1 71771058 OJTCMBFRPUVHGY-OAHLLOKOSA-N 263.381 3.413 0 50 CGAA C[C@@H]1CCN(C(=O)c2csc([C@H]3CCCO3)n2)[C@H](C)C1 270237375 WDIUWKPYLYUQOM-NQBHXWOUSA-N 294.420 3.255 0 50 CGAA CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccsc1 170618223 BDEJIPLVIOXDOZ-LBPRGKRZSA-N 260.318 3.039 0 50 CGAA C[C@@H]1CC[C@H](C(=O)Nc2nc(O)c3ccccc3n2)C[C@H]1C 580759996 BRJQQFGQZLJWMZ-UTUOFQBUSA-N 299.374 3.346 0 50 CGAA CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 4809536 SGCLIQZJEAAAJP-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA Cc1cccc(C(=O)OC[C@@H]2CCCN3CCCC[C@@H]23)c1 5730697 VWZYVUSISCBLJJ-IRXDYDNUSA-N 287.403 3.416 0 50 CGAA CC(=O)Nc1ccc(CN(C)CCc2ccccc2)cc1 12379616 AWLXDABWIMZQTC-UHFFFAOYSA-N 282.387 3.320 0 50 CGAA Cc1cccc(NC(=O)c2ccc3[nH]c(C)cc(=O)c3c2)c1 12422095 ANUUNCRCHWVWOD-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA COC(=O)c1sccc1NC(=O)Nc1cccc(F)c1 6742576 NQLNECHOMGNZQV-UHFFFAOYSA-N 294.307 3.318 0 50 CGAA CCCN(CCC)CP(=O)(OCC)OCC 19300314 VNCJQHQJRCVIIY-UHFFFAOYSA-N 251.307 3.332 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCc2cc(C)no2)cc1 150283955 ZZBOEQHGBVKMCK-GFCCVEGCSA-N 290.388 3.088 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1 136516 JAFHXWIPZTVCRI-LBPRGKRZSA-N 271.316 3.101 0 50 CGAA O=C(O)c1cc(NC(=O)c2cccc3[nH]ccc23)ccc1F 314640591 FGIYFFLKQLTBFW-UHFFFAOYSA-N 298.273 3.258 0 50 CGAA CCCCc1noc(CN2CCc3ccc(F)cc3C2)n1 134002469 XYKSEYOSLSFNDW-UHFFFAOYSA-N 289.354 3.110 0 50 CGAA C[C@@H]1CCN(CCCCC(=O)O)[C@H]1c1cccc(F)c1 248376155 ZTRXFXUHUCONOV-MLGOLLRUSA-N 279.355 3.464 0 50 CGAA O=C(CN1CCCCC1)Nc1c(Cl)cccc1Cl 5756689 XUHNHEDCYIZOBL-UHFFFAOYSA-N 287.190 3.418 0 50 CGAA CCC[C@H](OC)c1noc(CCCn2nc(C)cc2C)n1 924080920 DPVBEXYOWRJLJI-ZDUSSCGKSA-N 292.383 3.003 0 50 CGAA O=Cc1c(O)ccc2ccc(Br)cc12 1857784404 VGNXWVVDWTZWTR-UHFFFAOYSA-N 251.079 3.120 0 50 CGAA c1cc(-c2nc(C3CCCC3)no2)cc(-c2ncc[nH]2)n1 874435481 VAGLJMSVTDTTCH-UHFFFAOYSA-N 281.319 3.179 0 50 CGAA CC[C@H]1CC[C@@H](C(=O)O)N1Cc1cccc2cccnc12 1875283328 NYRJPJWFRZAMKQ-GJZGRUSLSA-N 284.359 3.062 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1cnc2c(F)cccc2c1 1875379859 YHTUTDWZVROFNB-YJYMSZOUSA-N 274.339 3.093 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)NC2CCCCC2)no1 35511318 FITQZJZMKQQPQS-CQSZACIVSA-N 277.368 3.162 0 50 CGAA Fc1ccccc1N1CCN(Cc2cccs2)CC1 55543090 ABPMRHGOCCQDFC-UHFFFAOYSA-N 276.380 3.209 0 50 CGAA Cn1nccc1CNc1nc(Cl)cc2ccccc12 1161868150 JNGAFNFAKDABMX-UHFFFAOYSA-N 272.739 3.234 0 50 CGAA CCOc1ccc(-c2csc3nc[nH]c(=O)c23)cc1 131723 ZGLDOJGKZUHSDE-UHFFFAOYSA-N 272.329 3.050 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1 272904 ZYEPFICGIPSSPH-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA Fc1ccc(CN2CCSCC2)cc1Br 294119 HFSKLDPKSMUWAR-UHFFFAOYSA-N 290.201 3.137 0 50 CGAA CCCC(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1 342313 HNYUKOKZOAUHPG-UHFFFAOYSA-N 278.352 3.028 0 50 CGAA CCCc1c(Br)cc(OC)cc1C(=O)O 393253 XGGBBIXLEVNDBW-UHFFFAOYSA-N 273.126 3.108 0 50 CGAA O=C(NN1CCCCC1)c1ccc(-c2ccccc2)cc1 446508 FZKXJWAFGBGNBX-UHFFFAOYSA-N 280.371 3.484 0 50 CGAA COc1ccccc1C(=O)OCC(=O)c1ccc(C)c(C)c1 453310 MGFXTKAIYCUWRE-UHFFFAOYSA-N 298.338 3.352 0 50 CGAA O=S(=O)(Nc1ccccc1F)c1cccc(Cl)c1 464194 YWSAQTXYJAHTIK-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA O=S(=O)(Cc1ccccc1Cl)Nc1ccc(F)cc1 471988 NUEVSLHZZPHIJZ-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2ccc(F)c(Cl)c2)n1 935710 QELCRIXABJLALB-UHFFFAOYSA-N 281.718 3.259 0 50 CGAA CN(C)CCOc1cccc(-c2ocnc2CC2CC2)c1 2356155858 PJVGYLUAZMHEEV-UHFFFAOYSA-N 286.375 3.235 0 50 CGAA CC[n+]1ccccc1/C=C/c1ccc(OC)c(OC)c1 4774998 TXPQICNVODYCSE-CSKARUKUSA-N 270.352 3.182 0 50 CGAA CN(Cc1nc(-c2ccccc2)no1)C(=O)C1CCCCC1 4943570 KGBSGLWMHGAWCU-UHFFFAOYSA-N 299.374 3.275 0 50 CGAA COc1cccc(NC(=O)c2ccc(F)cc2F)c1 6451010 TXOMNMWBMPCTLA-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 6728670 DHBQCENQQXEMMG-UHFFFAOYSA-N 295.338 3.353 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@]3(C)CCCC[C@@]23C)cc1 101042898 QGOVDRAHXXXKKM-HZPDHXFCSA-N 293.432 3.338 0 50 CGAA Cc1ccc(NC(=O)c2cc(Cl)ccc2N)cc1 22217678 QGOWUYMDDLANDV-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA Cc1ccc(C(C)(C)C(=O)Nc2ccnc(C)n2)cc1 344893995 LXINSXYWMJJDTR-UHFFFAOYSA-N 269.348 3.010 0 50 CGAA CC[C@@H](O)Cn1ccc(-c2cccc(-c3ccncc3)c2)n1 20452912 ZHCOTOLOCLSMCF-QGZVFWFLSA-N 293.370 3.383 0 50 CGAA CCOc1ccc(-c2c[nH]c(-c3c[nH]cn3)n2)cc1OCC 67773568 YIWZISVCLZUJSH-UHFFFAOYSA-N 298.346 3.264 0 50 CGAA CC(=O)Nc1ccccc1-c1noc(-c2ccoc2C)n1 350453352 IMRWVKFTCNJULE-UHFFFAOYSA-N 283.287 3.263 0 50 CGAA Cc1ccn(-c2ccc3[nH]c4c(c3c2)CCCC4=O)n1 65384850 NFNYVHKOXLLMDV-UHFFFAOYSA-N 265.316 3.181 0 50 CGAA Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1 375044 FWORVNCRGJKEGT-JTQLQIEISA-N 289.356 3.276 0 50 CGAA Cc1oc(-c2ccc3ccccc3c2)nc1CN(C)CCO 71760425 DEAVDMFXIXGWLJ-UHFFFAOYSA-N 296.370 3.227 0 50 CGAA CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCCC1=O 5952861 KZWHBVLJQYVMME-SWLSCSKDSA-N 293.338 3.372 0 50 CGAA CCC[C@H](CC)S(=O)(=O)Nc1ccc(Cl)nc1 328598143 KKBWAHVPZOKLLY-JTQLQIEISA-N 276.789 3.055 0 50 CGAA Oc1ccc2c(c1)C1(CC1)CN(c1ccncc1Cl)C2 360218427 NUXOYPMVYWSFKB-UHFFFAOYSA-N 286.762 3.492 0 50 CGAA Cc1cccc(/C=C/C(=O)N2C[C@H]3CCC[C@H]3C2)c1 152761695 OEFYDHJXUACYTQ-KZQNYRHTSA-N 255.361 3.267 0 50 CGAA CC(C)c1ocnc1C(=O)N[C@@H](C)C1=CCCCC1 216404852 JQJZAXOJTNPVAU-NSHDSACASA-N 262.353 3.417 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)c2cc(C)oc2C)on1 48596501 RBELEMXHAVRJEV-ZDUSSCGKSA-N 274.320 3.170 0 50 CGAA CC(C)Oc1cc2cn[nH]c2cc1Br 95628570 AKXSSYQGDNEATC-UHFFFAOYSA-N 255.115 3.113 0 50 CGAA COc1ccc(F)c(-c2cccc(CNC(C)=O)c2)c1 96148256 DFVAKAUHCPYAAR-UHFFFAOYSA-N 273.307 3.137 0 50 CGAA CCCn1nc(C)nc1CCc1ccc(F)c(F)c1 95506434 YLSXXASGEZPIMI-UHFFFAOYSA-N 265.307 3.060 0 50 CGAA C/C=C/C=C\C(=O)Nc1cc2c(cc1OCC)C[C@H](C)O2 183714414 LMLABFJNYAEVST-WJQTZZHNSA-N 287.359 3.480 0 50 CGAA CCCn1ncnc1[C@H](C)NC1CCCCCC1 534642920 ORUZVISUMNNFGF-LBPRGKRZSA-N 250.390 3.062 0 50 CGAA CCCc1nc(N(C)Cc2[nH]c3ccccc3c2C)no1 670439300 GLTQSRXOXMQLRH-UHFFFAOYSA-N 284.363 3.448 0 50 CGAA COCCc1nc(-c2ccco2)n(C2CCCCC2)n1 584885745 PTJXHOXOFJSZCR-UHFFFAOYSA-N 275.352 3.232 0 50 CGAA CN(CC1CCCC1)C(=O)c1cccc2c1CCC2=O 670440211 DXWXRZSSYYNZOE-UHFFFAOYSA-N 271.360 3.078 0 50 CGAA CN(Cc1ncc[nH]1)C[C@]1(c2ccccc2)CC1(C)C 670467152 VMCKGNHZSGINOJ-KRWDZBQOSA-N 269.392 3.209 0 50 CGAA CCOC(=O)c1cccc(Oc2cncc(Cl)n2)c1 44137194 JTCLKBIMGRZJPK-UHFFFAOYSA-N 278.695 3.099 0 50 CGAA in-vitro CC(=O)N(CC[C@H](O)c1ccccc1)Cc1ccccc1 216102358 HJNAKFIFMATYIE-SFHVURJKSA-N 283.371 3.159 0 50 CGAA Fc1cccc(Cn2ccc3c(Cl)ncnc32)c1 95831094 MGBJKPXWPRCLBE-UHFFFAOYSA-N 261.687 3.272 0 50 CGAA in-vitro Cc1cc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C)o1 188690806 DUCJKRARZKTWMZ-OCCSQVGLSA-N 279.380 3.077 0 50 CGAA CC[C@@H](C(=O)O)N1CCC(CCc2ccccc2)CC1 191401464 SGDFKGWWJIFJFU-INIZCTEOSA-N 275.392 3.194 0 50 CGAA C[C@H](CC(=O)N1CCC[C@@H]2C[C@H]21)Cc1cccc(F)c1 585082268 UYRDATBQDNWHDS-JGGQBBKZSA-N 275.367 3.405 0 50 CGAA COC[C@H](N[C@H]1CCOC2(CCCC2)C1)c1ccccc1 562078194 VTCAKKNPZCSYSJ-IRXDYDNUSA-N 289.419 3.456 0 50 CGAA CSCc1nnc2sc(/C=C/c3ccccc3)nn12 1776111023 NIHBTBZIPSKTHB-BQYQJAHWSA-N 288.401 3.219 0 50 CGAA Cc1ccc(C)c(NC(=O)N2CC[C@@H](O)C[C@@H]2C2CC2)c1 1772703018 BWUFCASFFOQODB-GDBMZVCRSA-N 288.391 3.071 0 50 CGAA CCCC(=O)N[C@@H]1CCCN(C2CCCCCC2)C1 12712939 HEFHRXDVSPGTJC-CQSZACIVSA-N 266.429 3.090 0 50 CGAA CC(=O)NCCOc1ccc(C2CCCCC2)cc1 5480938 NKFJROMXWVQERQ-UHFFFAOYSA-N 261.365 3.249 0 50 CGAA CC(C)N1CCC(NC(=O)CCC2CCCCC2)CC1 12382496 CFFYRIUKXISMMB-UHFFFAOYSA-N 280.456 3.336 0 50 CGAA COc1ccc(OCC(=O)N2c3ccccc3C[C@@H]2C)cc1 13596310 QSWIRGMKEMAZQL-ZDUSSCGKSA-N 297.354 3.052 0 50 CGAA Cc1cc(CN2CCC(Cc3ccccc3)CC2)nn1C 19147637 ZRUDRADAHSSOFA-UHFFFAOYSA-N 283.419 3.183 0 50 CGAA CC(=O)N[C@@H](CC(C)C)c1nc(-c2ccsc2)no1 19838478 KJEHHLISDCPXPP-NSHDSACASA-N 279.365 3.021 0 50 CGAA Cc1ccc(-c2nccn2[C@@H]2CCCN(C)C2)c(F)c1F 1857676483 OJXUVNOFSOGUTC-GFCCVEGCSA-N 291.345 3.403 0 50 CGAA O=C(c1ccoc1)N1CCC[C@H]1COc1ccc(F)cc1 328586403 NKHIBKKMGYKCSC-AWEZNQCLSA-N 289.306 3.102 0 50 CGAA Cc1ccc2c(CC(=O)Nc3nccs3)coc2c1 3528483 ZSSMVLUVWXHBEP-UHFFFAOYSA-N 272.329 3.379 0 50 CGAA Cc1nc2ccccc2nc1CN1CCO[C@@H]2CCCC[C@H]21 230251173 KDHJQPVRPNVHDR-QZTJIDSGSA-N 297.402 3.082 0 50 CGAA OCC[C@@H](CN[C@H]1C[C@H]2C=C[C@@H]1CC2)c1ccccc1 863983430 HTHGNKODLXWZRK-RANZSIQMSA-N 271.404 3.097 0 50 CGAA C[C@@H](NC1CCN(C)CC1)c1cc(-c2ccccc2)no1 863982339 DDHHUVNVUOQXRD-CYBMUJFWSA-N 285.391 3.086 0 50 CGAA O=C(NCc1cccnc1)c1c[nH]c(-c2ccccc2)c1 1875342190 CBJRYCWYPUJDCV-UHFFFAOYSA-N 277.327 3.007 0 50 CGAA CC(C)(C)c1coc(CN2CCC(c3ncc[nH]3)CC2)n1 891846383 PCQYUZZXPYVFDJ-UHFFFAOYSA-N 288.395 3.075 0 50 CGAA COCC(C)(C)c1noc(-c2ccc(C(C)(C)C)cn2)n1 896591149 JCQITNAWKKRBFG-UHFFFAOYSA-N 289.379 3.353 0 50 CGAA C[C@H](NC(=O)Nc1c[nH]c2ccccc12)C(F)(F)F 1775985259 VGIGZKORBZEPPJ-ZETCQYMHSA-N 271.242 3.240 0 50 CGAA Cc1csc(NC(=O)c2ccc(Br)cc2)n1 49933 YXUNUMNYOKSUJQ-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA O=C1CS[C@@H](c2ccccc2)N1c1ccccc1 67206 DQIBOSWPDZUOKX-HNNXBMFYSA-N 255.342 3.465 0 50 CGAA Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 124295 MQDYBAWNQKDXAY-UHFFFAOYSA-N 287.326 3.041 0 50 CGAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 188941 OFGLBHMUHZRKFN-UHFFFAOYSA-N 266.749 3.481 0 50 CGAA C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 1070521 CHZIBWZOZWBSAG-ZWNOBZJWSA-N 287.812 3.197 0 50 CGAA O=C(O)c1c(Cl)nc(Cl)c(Cl)c1Cl 1082406 XQBFIOZYVSZLCI-UHFFFAOYSA-N 260.891 3.393 0 50 CGAA COCCCNC(=O)C1c2ccccc2Oc2ccccc21 2310817 VXCFVWMLVFDQDW-UHFFFAOYSA-N 297.354 3.077 0 50 CGAA Cc1ccc(CC(=O)NCCCc2ccccc2)cc1 2839745 QJBYULVVSUIFOM-UHFFFAOYSA-N 267.372 3.287 0 50 CGAA CC(C)c1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 4840989 HUIJXJJOQUOOFY-UHFFFAOYSA-N 295.342 3.232 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N(C)c2ccccc2)cc1 4842505 GSVPVKOTKMUVBC-UHFFFAOYSA-N 283.327 3.279 0 50 CGAA CC1(C)[C@@H](C(=O)Nc2ccccc2)CC[C@]1(C)C(=O)O 6492316 OUERZMHYXITZFA-MLGOLLRUSA-N 275.348 3.152 0 50 CGAA Cc1ccc2ncnc(N[C@H]3C[C@@H](OC(C)C)C3)c2c1 413388743 RWYQASYYKBXNLF-BETUJISGSA-N 271.364 3.306 0 50 CGAA COCCN(C)Cc1ccc(-c2cccc(F)c2C)o1 225533277 RLECKUJXSJBMPF-UHFFFAOYSA-N 277.339 3.472 0 50 CGAA C[C@@H](c1ccccc1Cl)N1Cc2ncccc2C1=O 65394390 WSDKRNRECUQGQA-JTQLQIEISA-N 272.735 3.452 0 50 CGAA CCCC1(NC(=O)Cc2ccc(F)c(F)c2F)CC1 67855860 HIDHWZUFWCEBNS-UHFFFAOYSA-N 271.282 3.095 0 50 CGAA COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 57685 IPQOBEBHJDIMQR-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic C[C@H](O)CC(C)(C)CNC(=O)N1C[C@H](C)CCC[C@H]1C 252587239 WPBMMWDFEAVQHA-MCIONIFRSA-N 284.444 3.004 0 50 CGAA S=C(NCc1cccc(Cl)c1)NCc1ccco1 6332862 TVRFPAGGJOPMMU-UHFFFAOYSA-N 280.780 3.097 0 50 CGAA Cc1csc(CN[C@H](C)c2ccncc2F)c1 453325257 UNFNKMGTBMDZND-SNVBAGLBSA-N 250.342 3.441 0 50 CGAA CC(C)c1nnc(-c2ccc(CN(C)C)cc2)s1 426444738 WTEWELVLOJGLGJ-UHFFFAOYSA-N 261.394 3.390 0 50 CGAA CC(C)CCN1N[C@]2(C[C@H](C)CC(C)(C)C2)NC1=S 334160847 NOKQQBMYOQHUOK-DOMZBBRYSA-N 283.485 3.270 0 50 CGAA Cc1nnc(-c2ccccc2-c2cccc(N)c2)o1 96163986 UOICNCDNQLMVPZ-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA C[C@H](CCCc1ccccc1)C(=O)N(C)Cc1cnc[nH]1 616927025 YPXYTHVGAGEFSE-CQSZACIVSA-N 285.391 3.027 0 50 CGAA O[C@@]1(C2=C[C@@H]3C=C[C@@H]4C=C[C@@H]2[C@H]43)C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 257356934 LEFSKCMMPPWWLJ-OKAWYUHFSA-N 276.379 3.270 0 50 CGAA O=C(Nc1cc(F)ccn1)c1cccc(CN2CCCC2)c1 622154542 LNAWDQJOGNURTP-UHFFFAOYSA-N 299.349 3.069 0 50 CGAA CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 474304 QIZMMOFZZFHCTJ-UHFFFAOYSA-N 287.690 3.120 0 50 CGAA Cc1nnc(CN2CCC3(C=Cc4ccccc43)CC2)s1 299772687 BGXPXEWWPGZIML-UHFFFAOYSA-N 297.427 3.407 0 50 CGAA O=Cc1cccc(-c2ccc(C(=O)O)s2)c1F 725261221 XARIGBXMQFKUBC-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA CCOc1ccccc1CCCNC(=O)[C@@H]1CC1(C)C 952980038 BYZIQFZFPAYJEJ-AWEZNQCLSA-N 275.392 3.180 0 50 CGAA O=C(O)c1ccc(Br)c(OC(F)(F)F)c1 75758256 HTDQBKCOVJMGAF-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA in-vitro CN(C(=O)NCc1ccc(O)c(F)c1)C1CCCCC1 163784754 ZNZKHZOQMYNQGO-UHFFFAOYSA-N 280.343 3.005 0 50 CGAA CCS[C@@H]1CCCC[C@@H]1NCc1noc(C2CC2)n1 170605256 JTPBZVYLMXYIBI-NWDGAFQWSA-N 281.425 3.101 0 50 CGAA O=C(c1ccc(C(F)(F)F)cc1)N1CC(C(F)(F)F)C1 556765008 HLUWLWFLGPYVFK-UHFFFAOYSA-N 297.198 3.340 0 50 CGAA c1ccc(CN2CCC(N[C@@H]3CC[C@@H]4CCC[C@@H]43)CC2)nc1 1616040643 ABTXTYQMGQJEIV-ZYSHUDEJSA-N 299.462 3.214 0 50 CGAA COc1ccc(OC)c(-c2ccnc(C)c2OC)c1 1506412390 BXSVMKBROCPJFQ-UHFFFAOYSA-N 259.305 3.083 0 50 CGAA CC[C@H](NC(=O)C1(C(F)(F)F)CCCC1)[C@@H](O)C(C)C 416251331 IWYZIDNWLDCJGZ-QWRGUYRKSA-N 295.345 3.021 0 50 CGAA Cc1ccc(C(C)C)c(OC[C@H](O)CNC2CCCC2)c1 5068092 BGYQTSBPTXZNPZ-MRXNPFEDSA-N 291.435 3.390 0 50 CGAA Cc1oc2ccccc2c1CN1CCC[C@H](C(=O)O)C1 124184466 XYNDHZZGZUVGSD-LBPRGKRZSA-N 273.332 3.038 0 50 CGAA CCc1cnccc1CNC(=O)[C@H]1C[C@@H]1c1ccccc1 412257501 RTSVUXMGNMHVOH-SJORKVTESA-N 280.371 3.064 0 50 CGAA CC[C@](C)(NC(=O)Nc1cc(C)on1)c1nc(C)cs1 156347741 HOBIZNOLHYUZKI-ZDUSSCGKSA-N 294.380 3.195 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CC1)OCc1ccccc12 370450937 QRIVDGDICDLVQW-UHFFFAOYSA-N 289.375 3.443 0 50 CGAA COc1cccc(CN2CCC[C@@H]2c2ccncc2)c1 125518929 RHWVCWYURZNZNS-QGZVFWFLSA-N 268.360 3.427 0 50 CGAA C=CC(=O)N[C@@H](COc1ccccc1F)c1ccccc1 1262555447 SYNFDUTWVDKKAB-HNNXBMFYSA-N 285.318 3.248 0 50 CGAA C[C@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccc4c(c3)CCC4)N2C1 2325864693 XCABRJWIWTWZGC-PMUMKWKESA-N 297.446 3.296 0 50 CGAA CCc1nc(CNc2nccn3nc(C(C)(C)C)cc23)co1 894098200 OQGRBDNBRBIVNX-UHFFFAOYSA-N 299.378 3.189 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1F 30500 FOMSAFIEOXGYOB-NSHDSACASA-N 259.280 3.232 0 50 CGAA CCc1ccc(NC(=O)CSc2nnc(C)s2)cc1 237120 KMSDPNAQKHVKHC-UHFFFAOYSA-N 293.417 3.140 0 50 CGAA S=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1 282175 XDEQBZBOCYNXRV-UHFFFAOYSA-N 297.427 3.206 0 50 CGAA CN(C)c1nnc(-c2ccccc2)c(-c2ccccc2)n1 300148 FTVMETMISCEJDL-UHFFFAOYSA-N 276.343 3.272 0 50 CGAA O=C(O)c1ccc2nc(-c3ccc(O)cc3)sc2c1 310685 YCMUXDJTCIQKIJ-UHFFFAOYSA-N 271.297 3.367 0 50 CGAA COc1ccc(NC(=O)n2cnc3ccccc32)c(OC)c1 401866 OQXGMNWJSWJXDP-UHFFFAOYSA-N 297.314 3.134 0 50 CGAA CC[C@@H](C)c1ccc(NC(=O)c2cnccn2)cc1 438388 HXQAFQVXZFNODZ-LLVKDONJSA-N 255.321 3.242 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccccc1OC 438390 XNZDNGLYBOYRKS-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA COC[C@@H](C)NC(=O)c1sc2ccccc2c1Cl 463912 XNSDDWFMWWHDAG-MRVPVSSYSA-N 283.780 3.319 0 50 CGAA Cc1ccnc(SCC(=O)Nc2ccc(Cl)cc2)n1 574236 UTLHPHSANPQFMZ-UHFFFAOYSA-N 293.779 3.169 0 50 CGAA O=C(Nc1nnc(-c2cccnc2)s1)C1CCCCC1 1275900 SCXUKMBNWVLKAY-UHFFFAOYSA-N 288.376 3.119 0 50 CGAA COc1ccc(-c2ccc(OC)cc2C(=O)O)cc1 2523009 GVQXUOINNLFQDI-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 2823306 DZLLLUHIBAXQTA-UHFFFAOYSA-N 255.745 3.024 0 50 CGAA O=C(Cc1ccccc1)NCCSc1ccccc1 2910502 AWOOTUQDPMJGFF-UHFFFAOYSA-N 271.385 3.138 0 50 CGAA CCOc1cccc(C=O)c1OCc1ccccc1 4867675 QPOIBFQNRYMSCP-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA CCC(=O)Nc1ccccc1OC(=O)c1ccccc1OC 6742964 XXBUBICUTQSWKV-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA COCCn1cc(C(=O)c2ccco2)c2ccccc21 9668566 MKLOIRNJZRIQEF-UHFFFAOYSA-N 269.300 3.112 0 50 CGAA CCOCCOc1ccc(C(=O)NC2CCCCC2)cc1 9818879 CCFNGSQNGZCBOT-UHFFFAOYSA-N 291.391 3.164 0 50 CGAA CCOc1ccccc1CN(CC)Cc1cc(C)n[nH]1 55358576 MNKUYTIMEOCMQB-UHFFFAOYSA-N 273.380 3.139 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)Cc2cccc3c2OCO3)c1 55281164 QVEWDHAPFWIJAC-AWEZNQCLSA-N 298.386 3.182 0 50 CGAA O=C(c1cc(C2CCCCC2)n[nH]1)N1CCc2cnccc21 135151975 OHMOQCNRWKEDDO-UHFFFAOYSA-N 296.374 3.055 0 50 CGAA CCC[C@@H]1C[C@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 351161408 WRLLADDDFAUWJY-BXKDBHETSA-N 268.320 3.468 0 50 CGAA CCn1c(CCNC(=O)[C@H]2CC=CCC2)nc2ccccc21 65929413 UZOSJYPYCSKWQD-AWEZNQCLSA-N 297.402 3.071 0 50 CGAA Cc1ccc(CN2CCOc3ccc(C)cc3C2)nc1 352826654 RXYUTGFUTDURMV-UHFFFAOYSA-N 268.360 3.093 0 50 CGAA CCc1cn[nH]c1[C@@H]1CCCN(c2ccc(C(C)C)nn2)C1 67974967 AESKDDWGRMSVQR-CQSZACIVSA-N 299.422 3.270 0 50 CGAA CN(C)CCN(Cc1cccs1)c1ccccc1 1699 LDYJXVUOVPVZKA-UHFFFAOYSA-N 260.406 3.316 0 50 CGAA biogenic,in-man O=C1N[C@H](c2cccs2)Nc2sc3c(c21)CCC3 2730576 UJZSLSOFPFJMHQ-NSHDSACASA-N 276.386 3.152 0 50 CGAA CCO/C=C/C(=O)N[C@@H](c1ccccc1)C(C)(C)C 253431610 SKIQUKDENDNUCM-RUMSDORHSA-N 261.365 3.440 0 50 CGAA Cc1ccc(Nc2nc(N)nc(-c3ccsc3)n2)cc1 32580862 FUJDWUNUFFIJMH-UHFFFAOYSA-N 283.360 3.234 0 50 CGAA Cc1cc(O)cc(C)c1CN1CCC2(CCOCC2)CC1 72170333 CMASAGJNHCNHHF-UHFFFAOYSA-N 289.419 3.402 0 50 CGAA CC[C@@H](Cn1ccnc1-c1ccc(C)cc1OC)N(C)C 72418234 AYEXGMCKIBGXKW-AWEZNQCLSA-N 287.407 3.207 0 50 CGAA c1cc(N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)ccn1 220569710 UOBJAZONZSRDIK-JJXSEGSLSA-N 258.365 3.087 0 50 CGAA CC[C@@H]1CN(CCCC(=O)O)CC[C@@H]1c1ccccc1 175289477 KASSYUMWZXPILD-ZBFHGGJFSA-N 275.392 3.367 0 50 CGAA Cc1cc(-c2csc(C3CCOCC3)n2)on1 286680442 ZLGLIFXKWYASJN-UHFFFAOYSA-N 250.323 3.001 0 50 CGAA CC(=O)Nc1cc(Cl)c(Br)cc1C 196194295 YZJNWRQUPJHEED-UHFFFAOYSA-N 262.534 3.369 0 50 CGAA Cc1ccc(-c2cc(C(=O)N(C)[C@H](C)c3ccco3)[nH]n2)o1 193688445 RJONBDLUQSOWIW-LLVKDONJSA-N 299.330 3.404 0 50 CGAA O=C1CC[C@@]2(CCOC2)CN1Cc1ccc2c(c1)CCCC2 91818539 DRXKKDOKVJMMKU-LJQANCHMSA-N 299.414 3.095 0 50 CGAA CO[C@@]1(C)CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2C)C1 614238279 OEIFBNRXZKMXPY-JZXOWHBKSA-N 287.403 3.126 0 50 CGAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)COC(=O)O3)o1 97785031 OOVKXBIWXAVAPR-LBPRGKRZSA-N 293.363 3.083 0 50 CGAA CCOC1(C)CCN(c2ncnc3ccccc23)CC1 291939782 SWLSWOUZCWPBKA-UHFFFAOYSA-N 271.364 3.025 0 50 CGAA O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CC[C@@H]1c1ccc(Cl)cc1 257365477 BFMBURDGXRZWGE-KBUPBQIOSA-N 291.778 3.181 0 50 CGAA O=C(NCc1ccc2ccccc2c1)c1cccc(O)c1 181865332 BNPJFYXUQPTPFW-UHFFFAOYSA-N 277.323 3.475 0 50 CGAA CNC(=O)Cc1ccc(-c2c[nH]c3ccc(C)cc23)cc1 534658941 IDSRJJMIFRJOOP-UHFFFAOYSA-N 278.355 3.432 0 50 CGAA S=C(Nc1ccc(Cl)c(Cl)c1)NC1CC1 454036 QVQRGOAEHOLQMG-UHFFFAOYSA-N 261.177 3.442 0 50 CGAA CC(C)CN1C[C@H](C)[C@@](O)(c2ccccc2)C[C@H]1C 299872871 XQQQNSXVHJHKJP-ZMSDIMECSA-N 261.409 3.261 0 50 CGAA c1ccc(OCc2csc(CN[C@@H]3CCOC3)c2)cc1 670472667 LLAGLBJPOYJIAD-CQSZACIVSA-N 289.400 3.206 0 50 CGAA Fc1ccc(-c2noc(CCCNc3ccccn3)n2)cc1 302161177 NXTLLYXFGMPHSR-UHFFFAOYSA-N 298.321 3.315 0 50 CGAA CC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccco1 170619395 QBDLUJWEKOKOBV-LBPRGKRZSA-N 260.318 3.039 0 50 CGAA CC1(C)N[C@@H](c2ccccc2F)N(c2ccccc2)C1=O 639423806 IGOJPMUSEBEFAG-OAHLLOKOSA-N 284.334 3.239 0 50 CGAA COc1cc(C)c2c(c1C)C[C@@H]([C@@H](C)C(=O)O)CC2 4100549 GEPNFRNPGAYTLR-PWSUYJOCSA-N 262.349 3.138 0 50 CGAA biogenic CCC(CC)CN(C)C(=O)c1ccc(F)c(O)c1 1506413614 JJCSAABCDOQFKT-UHFFFAOYSA-N 253.317 3.040 0 50 CGAA COc1ccc(F)cc1-c1cnc2ccc(F)cn12 1506415599 ZJNJSGJNWUOLOE-UHFFFAOYSA-N 260.243 3.288 0 50 CGAA CSc1ccccc1C(=O)NCc1ccccc1 581237 MQEROOKYQPHGHZ-UHFFFAOYSA-N 257.358 3.339 0 50 CGAA CC(C)C(=O)N1CCCCC[C@@H]1c1nn(C)cc1Cl 19085694 VEOZMEYVDDUMDA-GFCCVEGCSA-N 283.803 3.173 0 50 CGAA COc1ccc([C@H](C)N[C@H]2CCCC[C@@H]2O)c(Cl)c1 424287704 YGZKLMSLNHJHBE-LKTVYLICSA-N 283.799 3.303 0 50 CGAA C[C@H]1CC[C@@H](c2nc(CCCc3ccccc3)no2)O1 129268687 BYGQVPPRHFTKFQ-JSGCOSHPSA-N 272.348 3.485 0 50 CGAA C[C@H]1C[C@H](NC(=O)Cc2coc3ccccc23)C[C@@H](C)O1 552384883 COFIEKLWKLJQGT-DABQJJPHSA-N 287.359 3.048 0 50 CGAA c1ccc([C@@H](NCc2noc3ccccc23)C2CC2)nc1 903196281 LLINJMUPGMPLQR-KRWDZBQOSA-N 279.343 3.464 0 50 CGAA c1ccc(CSc2cc(N3CC[C@@H]4C[C@H]43)ncn2)cc1 848697060 PCSMJSNZQUXQCF-ZIAGYGMSSA-N 283.400 3.368 0 50 CGAA C[C@@H](NC[C@@H](c1ccco1)N1CCCC1)c1ccns1 863984673 YNYIZDSUTPASDS-OLZOCXBDSA-N 291.420 3.224 0 50 CGAA C=CC(=O)N(C)[C@H]1CCCc2c1[nH]c1ccc(C)cc21 1875376494 YVQCLPYIABGDGC-HNNXBMFYSA-N 268.360 3.498 0 50 CGAA Cc1cc(O)nc2cc(C(=O)N3CC[C@@H]3CC3CC3)ccc12 1875312061 GYSUBQVHKGBLSI-CQSZACIVSA-N 296.370 3.263 0 50 CGAA C[C@H]1CC[C@H](C(=O)O)CN1C(=O)C1CCCCCCC1 263507641 MMBLZSBLQXEDOA-JSGCOSHPSA-N 281.396 3.059 0 50 CGAA C[C@H](Cn1cccn1)NCc1ccc2sccc2c1 67723372 CTJSHPURYULIAE-GFCCVEGCSA-N 271.389 3.276 0 50 CGAA Cc1nc(-c2nnc3n2CC[C@@H](C(C)(C)C)CC3)co1 2100473200 GBNNAGUQAMURFM-NSHDSACASA-N 274.368 3.240 0 50 CGAA Cc1cccc([C@H](CC(=O)O)NC(=O)c2ccsc2)c1 2325805324 ATWMCMUILATXAD-ZDUSSCGKSA-N 289.356 3.002 0 50 CGAA O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O 1625 UGDPYGKWIHHBMB-UHFFFAOYSA-N 291.690 3.480 0 50 CGAA in-man COc1cc(CNCc2ccccc2OC)cc(OC)c1 172193 BREOMRSZUCUUMQ-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA CCc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 240208 SQUFUVGDAMHDPI-STQMWFEESA-N 275.348 3.079 0 50 CGAA C[C@@H]1S[C@H](c2ccc(Cl)cc2Cl)NC1=O 444487 KEUDDAJTQFOMKK-XUOSJQGZSA-N 262.161 3.244 0 50 CGAA COc1c(C(=O)Nc2ccncc2)ccc2ccccc12 471491 HBSCZMNPLHGLGJ-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA COc1ccc(CCC(=O)N2CCc3ccccc32)cc1 476288 YNLDGIXBZMPJDY-UHFFFAOYSA-N 281.355 3.217 0 50 CGAA CC[C@H](C)n1nccc1NC(=O)Cc1cccc(C)c1 55154248 CZKUITVZHVHEMD-ZDUSSCGKSA-N 271.364 3.344 0 50 CGAA CC(C)Cc1noc(Cc2c[nH]c3ccc(F)cc23)n1 225390704 WDYXYUIRBMDQNH-UHFFFAOYSA-N 273.311 3.479 0 50 CGAA C(=C/c1ccccc1)\CNCc1nc2ccccc2[nH]1 57353407 IYSDBMRRRHMXKF-RMKNXTFCSA-N 263.344 3.366 0 50 CGAA NC[C@@H]1Cc2cccc(-c3ccnc4ccccc34)c2O1 67880520 NMXAOQKCSGQNGN-ZDUSSCGKSA-N 276.339 3.164 0 50 CGAA C[C@H]1CCCN1C(=O)NCc1cccc(Cl)c1 174450416 ZEIQFLAYGDFVDN-JTQLQIEISA-N 252.745 3.034 0 50 CGAA C[C@H]1C[C@H](N[C@@H]2CCC[C@H]2CO)c2ccsc2S1 300410064 DLNQRWWFBOLPLX-DJIHRAIXSA-N 283.462 3.424 0 50 CGAA CCOc1c(N)cc(Br)cc1Cl 66140785 GMEONFLBOGUKHF-UHFFFAOYSA-N 250.523 3.083 0 50 CGAA Cc1conc1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 230232200 NCVYRDQBVINJNI-UEKVPHQBSA-N 277.368 3.319 0 50 CGAA CCOc1ccccc1Oc1ccc(C(C)=O)cn1 212857783 CCRUGJYUDDNKFK-UHFFFAOYSA-N 257.289 3.475 0 50 CGAA Cc1cccnc1[C@@H]1CCC[C@H](NCc2ncccc2O)C1 253429930 HFQHOIFSROHQOR-CABCVRRESA-N 297.402 3.307 0 50 CGAA O=C(c1cccc(OC(F)F)c1)N1CCC[C@@H]1C1CC1 363385111 UIKRTGPPLWNXQO-CYBMUJFWSA-N 281.302 3.303 0 50 CGAA COc1cccc2c1OCCCN(CC[C@@H](C)SC)C2 216535792 MSVXQTKDJQFAON-CYBMUJFWSA-N 295.448 3.421 0 50 CGAA c1nc(C2CC2)c(CNC[C@@H]2CCOC3(CCC3)C2)s1 449474629 DFUASPLTCLKKRV-GFCCVEGCSA-N 292.448 3.459 0 50 CGAA c1cc2c(cc1-c1cnn([C@@H]3CCCCO3)c1)OCCO2 426545345 PQZHNESTIZJTFN-INIZCTEOSA-N 286.331 3.020 0 50 CGAA COc1ncccc1-c1ccc(OC)c2ncccc12 426503975 IXZBEKHTWPSGKU-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA Cc1ccc2c(c1)nc(CNc1ccnc(C)c1)n2C 290875604 BHIQTYPYGYXCCG-UHFFFAOYSA-N 266.348 3.197 0 50 CGAA Cc1cccc([C@@H]2CCCN(c3cccc(C(=O)O)n3)C2)c1 95525796 QODVHESAMUUUCU-OAHLLOKOSA-N 296.370 3.472 0 50 CGAA Cc1ccc(C2=CN(O)C(C)(C)C(C)(C)[N+]2=O)cc1 334157244 WCVKSYWVJMNNMM-UHFFFAOYSA-N 261.345 3.334 0 50 CGAA COCCC[C@@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1 91269727 UOGOIZAJYGLJMG-KRWDZBQOSA-N 289.419 3.203 0 50 CGAA Cc1ccc(Cn2ncnc2CCC(F)(F)F)cc1 825176678 YXNJCTIGWQHWDE-UHFFFAOYSA-N 269.270 3.130 0 50 CGAA CCc1nc(NCc2nc(C)c(C)[nH]2)c2ccsc2n1 1336711270 NHZKMZKMVAPOEO-UHFFFAOYSA-N 287.392 3.206 0 50 CGAA CCOC(=O)c1ccc(-c2ccccc2O)cc1F 65340141 BPRFVYXAWIBRDZ-UHFFFAOYSA-N 260.264 3.375 0 50 CGAA in-vitro CCCCN(CCCC)C(=O)[C@@H]1CCc2nc(C)[nH]c2C1 220571517 JEESPTVCSHCZHR-CQSZACIVSA-N 291.439 3.252 0 50 CGAA Nc1cc(SC(F)(F)F)cc(Br)c1O 91252811 XHPMBGZOOAKQBB-UHFFFAOYSA-N 288.088 3.349 0 50 CGAA in-vitro C[C@H](c1cnccn1)N1CC2(CC2)c2ccccc21 185311622 LCURZLLVGDZCNY-GFCCVEGCSA-N 251.333 3.089 0 50 CGAA Cc1nnc([C@H]2CN(CCC3=CCCCC3)C[C@@H](C)O2)o1 661926329 RVHLKLMCIIMLIK-IUODEOHRSA-N 291.395 3.030 0 50 CGAA C[C@@H](CCc1c[nH]c2ccccc12)N[C@H]1CCCOC1 631582605 STWWMDVPPOERTM-ZFWWWQNUSA-N 272.392 3.258 0 50 CGAA C[C@H]1CCCN1c1cc(-c2ccccc2)nc2ccnn12 663674236 RKVZBCYTQJXGII-ZDUSSCGKSA-N 278.359 3.385 0 50 CGAA c1csc(CCN[C@H](C2CCC2)[C@@H]2CCOC2)c1 711913660 UTCFCZNFEWNYBW-UKRRQHHQSA-N 265.422 3.085 0 50 CGAA COc1ccc(-c2cn3ccc(C)cc3n2)cc1F 279887 IRMWPBAZEMBTSG-UHFFFAOYSA-N 256.280 3.457 0 50 CGAA CCOc1ccccc1CN1CCC[C@@H](CCOC)C1 214957676 FJHUXZDYRSRRRI-HNNXBMFYSA-N 277.408 3.334 0 50 CGAA CCCC[C@@H]1CN(c2ccc(C)nn2)C[C@H](C(C)C)O1 1529125668 VPPYEGZETIHZFT-HUUCEWRRSA-N 277.412 3.205 0 50 CGAA CCN1CCN(C2CCC(c3ccccc3)CC2)CC1 19636418 XMDMJJCQBSHFMK-UHFFFAOYSA-N 272.436 3.350 0 50 CGAA CN1CCCC[C@H]1Cn1ccnc1-c1ccccc1F 1875244917 AIBAQWLHLXJPJO-ZDUSSCGKSA-N 273.355 3.174 0 50 CGAA CC1(C)Cc2cc(CNCc3cccc(CO)c3)ccc2O1 236763167 GDZHZZFLUDEFKW-UHFFFAOYSA-N 297.398 3.182 0 50 CGAA O=C([C@@H]1CCCOC1)N1CCCC[C@H]1Cc1ccccc1 263910589 HHWRYBSNUSDYLW-SJORKVTESA-N 287.403 3.037 0 50 CGAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CN)cc1 2050025077 RLTAMUSVJYDZKR-UHFFFAOYSA-N 293.370 3.397 0 50 CGAA CN[C@@H]1CCN(Cc2cccc(-c3ccccc3F)c2)C1 2325738953 DTPANELDMFNNRU-MRXNPFEDSA-N 284.378 3.286 0 50 CGAA C[C@H]1C(=O)N(C)CN1Cc1ccc(C2CCCCC2)cc1 1473608362 RXJYMTOFPROVNW-AWEZNQCLSA-N 286.419 3.354 0 50 CGAA Cc1cc(C(=O)Nc2ccc(N(C)C)cc2)c(C)o1 194770 YJPXDCWZYVTSHO-UHFFFAOYSA-N 258.321 3.215 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 362657 HTGAZFXIYMIVHR-KBPBESRZSA-N 269.344 3.331 0 50 CGAA Cc1ccc(-c2nnc(NC(=O)C(C)C)s2)cc1 440031 MKAHIGDBBQVCSE-UHFFFAOYSA-N 261.350 3.108 0 50 CGAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccco1 453262 PQVSBEMWKCFZSI-UHFFFAOYSA-N 298.726 3.199 0 50 CGAA CC[C@@H](C)[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O 572989 GMILOWKSSAKXSE-BXKDBHETSA-N 299.330 3.287 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncccn1 1752698 BIWIPAFIUDLXFI-UHFFFAOYSA-N 282.225 3.139 0 50 CGAA O=C1c2ccccc2C(=O)N1SC1CCCCC1 2017852 UEZWYKZHXASYJN-UHFFFAOYSA-N 261.346 3.264 0 50 CGAA aggregator CC(C)NC(=O)c1cccc(NC(=O)c2ccccc2)c1 4702923 ULLNVCVEBRVIAQ-UHFFFAOYSA-N 282.343 3.077 0 50 CGAA S=c1[nH]nc(Cc2ccccc2)n1Cc1ccco1 6492416 KXLVXORPOHNALY-UHFFFAOYSA-N 271.345 3.173 0 50 CGAA CN(C)C(=O)c1ccccc1NC(=O)Nc1ccccc1 6702837 RPLCXKCWYFMGHQ-UHFFFAOYSA-N 283.331 3.032 0 50 CGAA CC(C)(C)c1ccccc1OCC(=O)NCc1ccncc1 6715900 OUFNGBMIULQLCP-UHFFFAOYSA-N 298.386 3.074 0 50 CGAA CC[C@H](C(=O)O)N1C[C@@H](c2ccccc2C)C[C@@H]1C 248951569 KNSMBIIDJQEXBT-KCQAQPDRSA-N 261.365 3.036 0 50 CGAA COc1ccc(O)c(C(=O)CC(=O)c2cccc(C)c2)c1 102736978 KHYPJFCUJRISKI-UHFFFAOYSA-N 284.311 3.165 0 50 CGAA Fc1ccc(CN2CCN(c3ccccc3F)CC2)cc1 55544082 QQPLTCBYIBQUDL-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA CCCn1cc(C(=O)N[C@@H](C)C2=CCCCC2)c(C)n1 67956164 YINNYCJPCYGQOH-LBPRGKRZSA-N 275.396 3.220 0 50 CGAA C[C@@H](NC(=O)N1CCc2ccc(F)cc2C1)c1ccccn1 135953171 FVQSZJVZJIJVMH-GFCCVEGCSA-N 299.349 3.050 0 50 CGAA CC(C)C[C@]1(CO)CCCN(Cc2cccs2)C1 65435320 MBDWENRCFBGIJR-OAHLLOKOSA-N 267.438 3.369 0 50 CGAA CC(C)OP(=O)(OC(C)C)[C@H](O)c1cccnc1 38139237 RFWLYDUBEUBCCA-LBPRGKRZSA-N 273.269 3.116 0 50 CGAA O=C1N[C@H](c2cccc(F)c2)Nc2sc3c(c21)CCC3 213994 JQFJKTCZNNVRCL-ZDUSSCGKSA-N 288.347 3.230 0 50 CGAA CC1(C)[C@H](NC(=O)Nc2cccc3[nH]ccc23)[C@H]2CCO[C@H]21 230088263 TVFYYUQWQJGDEQ-KCPJHIHWSA-N 299.374 3.103 0 50 CGAA CC(C)c1nnsc1C(=O)N[C@H](C)C1=CCCCC1 71758747 MHCUEJFVCBDOMD-SNVBAGLBSA-N 279.409 3.280 0 50 CGAA O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)C1(N2CCCC2)CCCC1 77506011 MWCQCTWTVLEQNP-JYJNAYRXSA-N 290.451 3.090 0 50 CGAA CCSc1ccccc1NC(=O)[C@@H]1CCCN(C)C1 72995825 RXPNXIBTFHWNMR-GFCCVEGCSA-N 278.421 3.079 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)Cc2c(C)noc2C)c1 216232463 KZONJPJEUKBWLW-GFCCVEGCSA-N 273.380 3.058 0 50 CGAA Cc1ccc(C)c([C@@H]2CN(C(=O)c3ccc[nH]3)[C@@H](C)CO2)c1 172728474 BARCIESRBNGYIN-YOEHRIQHSA-N 298.386 3.234 0 50 CGAA Cc1ccc(-c2ccnn2C)cc1NC(=O)c1cscn1 242389635 ZZBWKWCVYXTHDF-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA COc1ccc([C@H](NC2CCCC2)[C@H]2C[C@@H](O)C2)cc1F 243892923 ALZWRKZNJMTXQP-QEORTHHSSA-N 293.382 3.179 0 50 CGAA FC(F)Oc1ccc(Br)cc1S 263623958 MDTYSTNZVZVNLI-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA Cc1cccc2cc(-c3ccc([C@H](O)C(=O)O)cc3)cnc12 534574468 HSNUNMSJCGODGT-KRWDZBQOSA-N 293.322 3.328 0 50 CGAA Fc1ccc([C@H]2CCN(CCn3cc(Cl)cn3)C2)cc1 459337442 DTSPIUSBVRTVTJ-ZDUSSCGKSA-N 293.773 3.165 0 50 CGAA C[C@@H]1C[C@H](CCN[C@H](C)c2cn3ccccc3n2)CCO1 559910199 WJRSGSYBZSRAQR-RBSFLKMASA-N 287.407 3.190 0 50 CGAA CCSCCNC(=O)c1cccc(-c2ccncc2)c1 299781372 LVWHAUNASSQZIK-UHFFFAOYSA-N 286.400 3.232 0 50 CGAA CCOC(C)(C)c1n[nH]c(COc2cccc(Cl)c2)n1 823293630 HOIYDTDMXLLMSG-UHFFFAOYSA-N 295.770 3.309 0 50 CGAA CCn1nc(CC(C)C)nc1[C@H](C)c1ccc(O)cc1 823599665 GLIRXXCVSJPYTK-GFCCVEGCSA-N 273.380 3.354 0 50 CGAA C=CC(=O)Nc1ccc(F)c(C(=O)c2ccccc2)c1 1335299048 GVJQTBJEGGYYIR-UHFFFAOYSA-N 269.275 3.181 0 50 CGAA CCc1ccc(NCc2nnc3n2CCCC3)cc1Cl 242263279 XXPVCFUMNJNNQG-UHFFFAOYSA-N 290.798 3.442 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1N 170681641 SITFXEJXVJSMDJ-UKRRQHHQSA-N 280.371 3.287 0 50 CGAA CCC[C@@H](Nc1ncnc2onc(C)c12)c1ccccn1 669651587 USZQEOCYHNCPOK-GFCCVEGCSA-N 283.335 3.275 0 50 CGAA OCc1cc2cc(NC[C@H]3CCSC3)ccc2o1 585118620 VZIFPFOXOUMFIF-SNVBAGLBSA-N 263.362 3.090 0 50 CGAA Cc1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1 2582971 FQMHARFGTWUWNU-UHFFFAOYSA-N 251.282 3.040 0 50 CGAA in-vitro Cc1cc(Br)cnc1C(=O)OC(C)(C)C 113656922 VYEFIDLPUQXRNR-UHFFFAOYSA-N 272.142 3.108 0 50 CGAA in-vitro Cc1ncc(Cl)c(N[C@H](C)Cc2ncccc2C)n1 1704313967 VGSOTUMMWJPINL-SNVBAGLBSA-N 276.771 3.185 0 50 CGAA O=C(Nc1ccccc1)c1cc(F)c(F)c(F)c1F 6338484 HLHDPEQLKZPHRJ-UHFFFAOYSA-N 269.197 3.495 0 50 CGAA COc1cccc(NC(=O)c2c(F)cccc2F)c1 12137918 UKERRYQGHATEEO-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA C[C@H]1CN(Cc2ccc(Br)cc2)C[C@@H](C)O1 14194835 DXFLVWNNYJNMTO-PHIMTYICSA-N 284.197 3.058 0 50 CGAA Cc1ccc(OC[C@H](O)Cn2cnc3ccccc32)c(C)c1 15860711 ILVGBJJQCDUVQD-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA Clc1cccc(Cl)c1OCCCN1CCOCC1 19770639 IYGHQPXXDCQTOQ-UHFFFAOYSA-N 290.190 3.095 0 50 CGAA COc1ccccc1C=Cc1nccc(-c2cnn(C)c2)n1 1857532223 KZGXIUCGGFBAEK-UHFFFAOYSA-N 292.342 3.056 0 50 CGAA Cc1cnnc(N2CCC3(CC2)CNc2ccccc23)c1C 1857670363 JVEQQZUJMWBDQH-UHFFFAOYSA-N 294.402 3.057 0 50 CGAA c1ccc2c(c1)CCN([C@@H]1CCCN(Cc3ccoc3)C1)C2 23374936 IIYSTUASJCMPNA-LJQANCHMSA-N 296.414 3.302 0 50 CGAA Cc1noc(COc2ccccc2N2CCC[C@@H](C)C2)n1 266335340 UHWUSGWPRDMALC-GFCCVEGCSA-N 287.363 3.193 0 50 CGAA Cc1noc(C)c1-c1ccc([C@H]2CCCC(=O)N2)cc1 904767535 VXORQRHGYBODID-CQSZACIVSA-N 270.332 3.300 0 50 CGAA CCc1ccc2[nH]c(-c3ccnn3CC3CC3)nc2c1 1875358331 RGSXZOOBSBJIPJ-UHFFFAOYSA-N 266.348 3.399 0 50 CGAA COc1cc(C)cc(-c2noc([C@]3(C)CCCCO3)n2)c1 897063781 AJTDYHKWKBCUOI-INIZCTEOSA-N 288.347 3.469 0 50 CGAA Clc1cccc(-c2n[nH]cc2Br)c1 40456600 VTGWOARMLBWLLG-UHFFFAOYSA-N 257.518 3.493 0 50 CGAA in-vitro CSCC1CCN(CCOc2ccccc2)CC1 252478225 AFTYMQZPLCALAW-UHFFFAOYSA-N 265.422 3.140 0 50 CGAA CCN1CCN(Cc2cccc(Cl)c2Cl)CC1 22454619 GLXRRJYNAOLCOK-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA COc1cc(CNc2ccc(CCO)cc2)ccc1Cl 623443443 ADJKMSDPTSWHKT-UHFFFAOYSA-N 291.778 3.496 0 50 CGAA CN(CCOc1cccc(Cl)c1)CC[C@H]1CCOC1 437585374 WCJUCQSPGCRERX-ZDUSSCGKSA-N 283.799 3.077 0 50 CGAA O=c1cc(O)c2sc(Nc3cccc(Cl)c3)nc2[nH]1 5886376 RTKVPTWXSHPMRM-UHFFFAOYSA-N 293.735 3.087 0 50 CGAA CN(C)Cc1ccc(NCc2ccnc3[nH]ccc23)c(F)c1 2325853843 DFJIWECYZYMSAF-UHFFFAOYSA-N 298.365 3.376 0 50 CGAA COc1cccc(NC(=O)COc2cccc(C)c2)c1 38395 POEOCTXAMRBQIM-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 77305 LABMYGHGOYWMEO-UHFFFAOYSA-N 294.354 3.149 0 50 CGAA biogenic Cc1ccc2nsnc2c1NC(=O)Cc1ccccc1 97555 NHSFJGZNYMBHQU-UHFFFAOYSA-N 283.356 3.181 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1 143403 GCDWQXGXHAIMRU-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Cc1cccc(NC(=O)c2ccc3ccccc3n2)n1 230412 ZVZGGKFIVNSTFP-UHFFFAOYSA-N 263.300 3.191 0 50 CGAA Cc1cccc(OCC(=O)N[C@H]2CCCC[C@@H]2C)c1 447193 KEQHWIGMNIQQKA-ZFWWWQNUSA-N 261.365 3.069 0 50 CGAA CCc1cccc(NS(=O)(=O)c2ccccc2)c1 475655 FYFTVNWPZGNWDX-UHFFFAOYSA-N 261.346 3.050 0 50 CGAA COc1cccc(C(=O)Nc2ccccc2C)c1OC 496536 JIDMQHGJOJGZKO-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CCc1cccc(C)c1NS(=O)(=O)c1cccs1 609790 HQJBZJCRZFXVKG-UHFFFAOYSA-N 281.402 3.420 0 50 CGAA CCOc1cc(OCC)cc(C(=O)Nc2ccccn2)c1 1207873 WOGQVHNUOPZEHA-UHFFFAOYSA-N 286.331 3.131 0 50 CGAA Cc1cccc(NC(=O)Cc2ccc(Cl)cc2)n1 2741720 DKBSXTACKUFISS-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA Cc1cc(S(=O)(=O)NC2CCCC2)c(C)c(C)c1C 6697716 WJOSITJDNPOOKI-UHFFFAOYSA-N 281.421 3.141 0 50 CGAA CN(C)CCCn1c2ccccc2c2sccc(=O)c21 59944106 LQXXXDSLCJAOEQ-UHFFFAOYSA-N 286.400 3.168 0 50 CGAA C[C@@H]1Cc2cc(C(=O)Nc3ccccc3F)ccc2O1 9028991 HRXZLPLZFBDOAJ-SNVBAGLBSA-N 271.291 3.401 0 50 CGAA C[C@H](c1ccc(Cl)cc1Cl)N1CC[C@@H](C(=O)O)C1 226444732 BBGIVSGKNMYYAZ-RKDXNWHRSA-N 288.174 3.461 0 50 CGAA Brc1ccc2c(C3=CCNCC3)c[nH]c2c1 50165974 UOLMBYHWTRHLNQ-UHFFFAOYSA-N 277.165 3.307 0 50 CGAA CCSc1nnc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)s1 101082623 GOJANEFCFSLCMR-CIUDSAMLSA-N 283.422 3.025 0 50 CGAA CSCc1noc(CN[C@@H](C)CCc2ccccc2)n1 65384700 YHWKQWUFUGPVDD-LBPRGKRZSA-N 291.420 3.044 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)cc1F 250742594 GLNPKUJYMURBAP-KMUNFCNLSA-N 295.329 3.183 0 50 CGAA Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2cccnc2)c1 33359543 MMNZJNGAARWCHE-HNNXBMFYSA-N 298.386 3.091 0 50 CGAA CCN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1 171763921 GIUTUNCRIZYKNP-HNNXBMFYSA-N 298.386 3.323 0 50 CGAA Cc1cnccc1NC(=O)NCCC1=CCCCC1 121480801 QWUXMPQFGNDFKL-UHFFFAOYSA-N 259.353 3.402 0 50 CGAA CCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1C 6620302 ZFIMRNUTFJMLAF-UHFFFAOYSA-N 292.360 3.380 0 50 CGAA CCSc1cccnc1C(=O)NCCCCCSC 450748061 RKVDNEQRFNJKBK-UHFFFAOYSA-N 298.477 3.457 0 50 CGAA CCc1cnccc1[C@@H](C)NC(=O)NCc1occc1C 489924261 FJEPSHANYXEOOA-GFCCVEGCSA-N 287.363 3.106 0 50 CGAA Oc1ccc(/C=C/c2ccncn2)cc1Br 157359601 BBVPLPQLCSQIGY-HNQUOIGGSA-N 277.121 3.115 0 50 CGAA CCc1ccc(CN2CCCC3(CCOCC3)C2)o1 97446958 HSUXVBOLIXJRAF-UHFFFAOYSA-N 263.381 3.235 0 50 CGAA c1cc(N2CCC[C@H](c3nccn3CC3CCC3)C2)ccn1 95359859 MSOYSEWGMRJLEA-INIZCTEOSA-N 296.418 3.462 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H]2[C@H]1N=NN2c1ccccc1 239284686 BXFFCCHZYGRDBR-NHOPFSRNSA-N 251.333 3.453 0 50 CGAA CSCCN(C)Cc1cncn1C1CCCCC1 252478136 AEDLQSUVAKYBNW-UHFFFAOYSA-N 267.442 3.183 0 50 CGAA COC(=O)c1cc(Cl)c(OC(F)F)cc1Cl 263622839 BIFQKNHZYRRSOV-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1 260187 QUVVSMMEXRDMMW-UHFFFAOYSA-N 267.756 3.040 0 50 CGAA CN1CCCCC[C@@H]1c1ncnn1C1CCCCC1 670460755 IKTOTNYGEQCPEE-CQSZACIVSA-N 262.401 3.330 0 50 CGAA Cc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2cc[nH]c2)c1 952962443 FERMXGGNWRXIIL-KRWDZBQOSA-N 298.386 3.145 0 50 CGAA CC(C)C[C@H](CN)CC(=O)OC[C@@]1(C)CC1(Cl)Cl 408525573 DBYVTCJOGRAULO-CMPLNLGQSA-N 296.238 3.125 0 50 CGAA CC1=C[C@H](OC(=O)C[C@@H]2CCCO2)CC(C)(C)C1 170623524 GUCMQDDKCNBBIP-STQMWFEESA-N 252.354 3.234 0 50 CGAA CCc1cc2c(N3CCCOC[C@@H]3C)nc(C)nc2s1 641451443 RXUGJKYKMLDANX-JTQLQIEISA-N 291.420 3.177 0 50 CGAA CC(C)(C)n1nccc1NC(=O)N1CCC[C@H]2CCC[C@@H]21 190460570 MSTBQKCSBVQFGL-OLZOCXBDSA-N 290.411 3.435 0 50 CGAA Cc1c(S(=O)(=O)NC2(C)CC2)oc2ccc(Cl)cc12 1857530178 ZCQJTVUWTMKAGM-UHFFFAOYSA-N 299.779 3.225 0 50 CGAA CCCC[C@@H]1CN(c2nnc(CC)s2)C[C@H](C2CC2)O1 1529134360 YVXLUAZCJLJVMF-CHWSQXEVSA-N 295.452 3.275 0 50 CGAA Cc1cc(N)nc(C)c1-c1cc(Cl)c(O)cc1F 1772814555 HGJWDOPRMHHSGZ-UHFFFAOYSA-N 266.703 3.446 0 50 CGAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1ccc(F)cc1 13856405 KFAHOWZDCJPYIV-HOCLYGCPSA-N 291.366 3.247 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2ccccc2F)c1 16579114 VCOGKWQUKYVPQX-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CCN1CC[C@@H](n2ccnc2-c2c(F)ccc(C)c2F)C1 1857731034 IGWWUHHUKRJFTL-GFCCVEGCSA-N 291.345 3.403 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](O)c1ccccc1 200797 SLQVRFQMGNZWSJ-ZDUSSCGKSA-N 295.260 3.378 0 50 CGAA CC(C)[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2 117194969 BKAATVXQULHIHM-ZDUSSCGKSA-N 275.348 3.066 0 50 CGAA Nc1cc(F)c(Br)c(F)c1Br 4290573 GZFQXNPSPLBCNZ-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA in-vitro O=C(NCCc1cccc(Cl)c1)N1CCC[C@H]2C[C@H]21 806313279 MLVPVTAMGJUTPD-GXTWGEPZSA-N 278.783 3.076 0 50 CGAA Cc1cscc1NC(=O)NC1([C@H]2CCCCO2)CC1 930501628 XBHUSSMZXPOIAJ-GFCCVEGCSA-N 280.393 3.280 0 50 CGAA CC(C)(C(=O)O)[C@H](NCC1CCC1)c1ccccc1 833411460 BYYAXYIFZJMCOI-CQSZACIVSA-N 261.365 3.228 0 50 CGAA CC(C)c1nnc(CN2CCC[C@@H]2c2cccnc2)s1 450630501 WITUADFASLGDMK-CYBMUJFWSA-N 288.420 3.394 0 50 CGAA COc1ccc(C2=NO[C@@H](Cc3ccccc3)C2)cc1 15106823 FKBVNJUSEHGABZ-INIZCTEOSA-N 267.328 3.431 0 50 CGAA CC[C@H](c1ccccc1)c1noc(CCN(CC)CC)n1 678 OLTAWOVKGWWERU-OAHLLOKOSA-N 287.407 3.496 0 50 CGAA in-man CC(=O)Oc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 60660 ZSMDTZWAUZQIJS-LBPRGKRZSA-N 283.327 3.103 0 50 CGAA CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(C)=O 75724 HKBZSKZLNRAUBY-UHFFFAOYSA-N 273.332 3.160 0 50 CGAA COc1ccc(OCc2nc3ccccc3[nH]2)cc1 99365 FWFAQKXRSUWPCY-UHFFFAOYSA-N 254.289 3.151 0 50 CGAA CCOc1ccc(NC(=O)Nc2cccc(C)n2)cc1 249975 KHZQWFYIRKCUSU-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA aggregator CC(C)Sc1ncnc2c1cnn2-c1ccccc1 421027 FKDQWKDZWDEGGA-UHFFFAOYSA-N 270.361 3.316 0 50 CGAA CC[C@H]1CCCCN1C(=O)[C@@H](C)Oc1ccccc1 443882 GFKKHIUFNFQGEU-KGLIPLIRSA-N 261.365 3.245 0 50 CGAA O=C(NCc1ccccn1)Nc1ccccc1Cl 471779 IJXWVMXFQBODTA-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA O=Cc1nc(-c2ccc(Cl)cc2)n2ccccc12 3865741 WMDCWTLEGLJZAU-UHFFFAOYSA-N 256.692 3.467 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 4794892 GOLSKGZLRARSGY-STQMWFEESA-N 275.348 3.133 0 50 CGAA COc1ccc(NC(=O)CCc2ccccc2F)cc1 8267743 FNEMMDXDHDORIL-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CC[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 9061963 GKGFQRJVDYACOV-ZETCQYMHSA-N 282.192 3.070 0 50 CGAA O=C(Nc1nc(O)c2ccccc2n1)c1ccc(Cl)cc1 9357675 NCVBXZWFSFYWGR-UHFFFAOYSA-N 299.717 3.241 0 50 CGAA COc1cccc(Br)c1Br 21981681 KMUOJHYDIKYRQO-UHFFFAOYSA-N 265.932 3.220 0 50 CGAA CC(C)[C@@H]1C=CCN1C(=O)c1ccccc1N1CCCC1 65406289 VPPZKAMVHFEOLE-INIZCTEOSA-N 284.403 3.323 0 50 CGAA O=C(CCNc1ccnc2ccccc12)N1CCCCC1 134625880 OZPXSUSNUWIQMD-UHFFFAOYSA-N 283.375 3.049 0 50 CGAA Cc1nc(CC(=O)N[C@H]2CCCc3ccccc32)cs1 21356932 SLVKNRNXEILJLK-HNNXBMFYSA-N 286.400 3.188 0 50 CGAA CCOC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 112928625 RAFFPNRMOQNLAA-QWRGUYRKSA-N 269.138 3.116 0 50 CGAA Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12 6556311 XXFYWASMXZPBAA-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA biogenic CN(C)C(=O)c1cccc(-c2cccc(Cl)c2)n1 215524327 VFENOGQALCNWIU-UHFFFAOYSA-N 260.724 3.104 0 50 CGAA C[C@H](NC(=O)c1ccncc1)c1nc(C(C)(C)C)cs1 330664589 YWROXPUTWBMGKG-JTQLQIEISA-N 289.404 3.327 0 50 CGAA CCC[C@@H]1COCCN1Cc1ccc(OC)cc1C 216236402 RQSNVDGJIYVFLW-OAHLLOKOSA-N 263.381 3.005 0 50 CGAA CCc1cccc(Cl)c1CNCc1nc(C2CC2)n[nH]1 449409504 UMGLKWBXZGECQV-UHFFFAOYSA-N 290.798 3.188 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCO[C@H]2C(C)C)c(C)n1 335088328 XPJOXYOZKFNSRL-ZFWWWQNUSA-N 276.380 3.088 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)cc2)o1 222730748 OYCAUFVZUKHQCB-VYDXJSESSA-N 297.354 3.162 0 50 CGAA CC(C)C[C@@H]1OCCC[C@@H]1NCc1ccc(C(=O)O)cc1 263567713 GSFSDZGRDQOVRV-HOTGVXAUSA-N 291.391 3.068 0 50 CGAA CC(C)(C)OC(=O)N1C(=O)Cc2c(Cl)cccc21 141325497 OHWDJOQODNYDSV-UHFFFAOYSA-N 267.712 3.164 0 50 CGAA O=C(O)[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccc(O)cc1)(C3)C2 231948036 VOIFCTZBZXPLPQ-PRRDBKRISA-N 272.344 3.315 0 50 CGAA CSC[C@@H](C)NCC1(N2CCCCC2)CCCC1 824891363 DEWDJDDJHKCSJI-CQSZACIVSA-N 270.486 3.126 0 50 CGAA C/C=C/CC(=O)N[C@@H](CC)c1nc(C)c(C)s1 584899769 FXLYEJZTGJOEQO-ZRQQLDRUSA-N 252.383 3.293 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](CCC1CCCCC1)C(=O)O 148161922 CMORIBDLPGOGNO-LBPRGKRZSA-N 285.384 3.325 0 50 CGAA CC(=O)c1cccc(-c2cc(C(=O)O)ccc2F)c1 65350492 PTEJUUKQAVSEOM-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro COc1ccc(CNc2ccncc2F)cc1OC(F)F 192150615 IGALKWWZVPIUGK-UHFFFAOYSA-N 298.264 3.443 0 50 CGAA Cc1cccc([C@@H](C)N2CC[C@@H](n3cc(C4CC4)nn3)C2)c1 585133289 DQBDYWBERBUCTL-RHSMWYFYSA-N 296.418 3.472 0 50 CGAA Cc1noc(C)c1CCc1nnc(-c2ccsc2)o1 1615548633 WCXUESBAJBBURN-UHFFFAOYSA-N 275.333 3.188 0 50 CGAA Cc1ccc(-c2nccn2C2CCOCC2)c(F)c1F 1857668586 UEDOKYWTSICWFT-UHFFFAOYSA-N 278.302 3.488 0 50 CGAA CC(=O)c1cc(Br)cc(Br)c1 2555382 NHFJDRRYVMJBRJ-UHFFFAOYSA-N 277.943 3.414 0 50 CGAA in-vitro COc1ccccc1CN1CCC[C@]2(CCC[C@H]2OC)C1 1704343706 YDGMPJNHICUAIJ-QZTJIDSGSA-N 289.419 3.476 0 50 CGAA Cc1cc2c(cc1Cl)OCc1nnc(C3CCC3)n1-2 1772807070 ITHZXOJFTDGQKQ-UHFFFAOYSA-N 275.739 3.389 0 50 CGAA O=C(O)c1ccc2scc(Br)c2c1 168765774 FMWRIAILPXDZOF-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA in-vitro C[C@H](NC(=O)N1CCC2(CCC2)CC1)c1nccs1 585082811 NVVQSMGKOJQTQZ-NSHDSACASA-N 279.409 3.180 0 50 CGAA CCC[C@H](N[C@H]1COC2(CCC2)C1)[C@@H](O)c1ccccc1 850467574 XFFUZRILMOBDEI-IKGGRYGDSA-N 289.419 3.190 0 50 CGAA Cc1cnccc1Cn1c(C(=O)O)cc2ccccc21 707798522 ALHWGKFIYBNEEY-UHFFFAOYSA-N 266.300 3.091 0 50 CGAA Cc1ccc(NC(=O)CSCc2ccco2)cc1 4727644 SUDZVHVERINPDZ-UHFFFAOYSA-N 261.346 3.460 0 50 CGAA Cn1cnc2c(CNC3(c4ccccc4)CC3)cccc21 2325798913 JJJPHTLWHFBSLX-UHFFFAOYSA-N 277.371 3.352 0 50 CGAA CC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 97596 ZAQOMDUUVFTUKP-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA O=C(NC1Cc2ccccc2C1)c1ccc(Cl)cc1 171406 AZJVBPNMUOZLIR-UHFFFAOYSA-N 271.747 3.237 0 50 CGAA COc1cc2c(cc1OC)CN(C[C@@H]1CC=CCC1)CC2 216411 ADJAGZGQSFFFCM-CQSZACIVSA-N 287.403 3.418 0 50 CGAA O=C1O[C@@H]2c3ccccc3C(=O)N2c2cc(Cl)ccc21 398982 OAZQHTYCEYYVJF-CQSZACIVSA-N 285.686 3.169 0 50 CGAA Cc1c(C(=O)NC(=S)NCC(C)C)oc2ccccc12 2145157 ROMHZZXNYAUBJG-UHFFFAOYSA-N 290.388 3.002 0 50 CGAA CCn1ncc(C(=O)NC)c1Nc1cccc(C(C)C)c1 2356135830 VEBQKQVODBWJBV-UHFFFAOYSA-N 286.379 3.130 0 50 CGAA Cc1ccc(N[C@@]2(C)CC(=O)N(c3ccccc3)O2)cc1 3040684 YWLYUAXPTMVWAP-QGZVFWFLSA-N 282.343 3.492 0 50 CGAA COc1cnccc1-c1ccc([C@@H](C)N(C)C)cc1 2356166802 AIOOWOPEFXATGO-GFCCVEGCSA-N 256.349 3.380 0 50 CGAA CC[C@@H](C)NC(=O)c1ccc(C(=O)c2ccccc2)cc1 3447318 OGRPCIBCHLANQK-CYBMUJFWSA-N 281.355 3.446 0 50 CGAA COc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C)c1 4853603 ZSSGWXRZSDUQIZ-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA CCOc1cc(C=O)ccc1OCCN1CCC[C@@H](C)C1 4841433 NRODUOIFFPEMQE-CQSZACIVSA-N 291.391 3.009 0 50 CGAA CC(C)(C)C(=O)NCc1nc(-c2ccccc2Cl)no1 4998105 XFARELMWVLTCHN-UHFFFAOYSA-N 293.754 3.052 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccc(F)cc2)cc1 6727164 ZAGVTKMWHCDNGN-GFCCVEGCSA-N 287.334 3.254 0 50 CGAA CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccccc1 6730550 OUACALVLSSJLFB-UHFFFAOYSA-N 293.326 3.009 0 50 CGAA C[C@H](Cc1ccccc1F)Nc1ccn(CC(F)F)n1 225474539 FEDZRJFLNOBJKF-SNVBAGLBSA-N 283.297 3.330 0 50 CGAA CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CCSC2)C1(C)C 225411126 LJINKICUCMCUEP-TUAOUCFPSA-N 254.395 3.274 0 50 CGAA O=C1Nc2ccccc2/C1=C/NCCC1=CCCCC1 100523143 AGCDKPGIBBBZFO-QINSGFPZSA-N 268.360 3.460 0 50 CGAA COc1ccccc1CNc1ncccc1-c1nc(C)no1 21524765 MIFLPQHHLIVIQS-UHFFFAOYSA-N 296.330 3.061 0 50 CGAA COC1([C@H](C)NC[C@@H](CCO)c2ccccc2)CCCC1 421829380 HSCIZTNQKBXRGL-DOTOQJQBSA-N 291.435 3.090 0 50 CGAA CCOCCOC(=O)C(CC)(C(F)(F)F)C(F)(F)F 3189094 DOZWLAAHXVDFLS-UHFFFAOYSA-N 296.207 3.087 0 50 CGAA biogenic CCc1nc(N2CCC(Cc3ccc(F)cc3)CC2)no1 77319921 PCWBKUXXBBMORW-UHFFFAOYSA-N 289.354 3.230 0 50 CGAA CCCCNc1nc(NC)nc(Cl)c1SC 4013227 RFWAAPBRARWPPL-UHFFFAOYSA-N 260.794 3.106 0 50 CGAA CCn1nc(C)c([C@H](C)Nc2cc(C)nc3ccnn23)c1C 72479942 NRULHCRZGQTEBA-NSHDSACASA-N 298.394 3.044 0 50 CGAA Cc1ccc(C(N)=O)c(-c2cc(Cl)ccc2Cl)n1 32561706 BHQPVEWZHGRBNX-UHFFFAOYSA-N 281.142 3.463 0 50 CGAA CO[C@@H]1CCC[C@H](OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 252517997 WWMKVHIWZBVVKC-AHDPXTMNSA-N 266.381 3.314 0 50 CGAA Cn1cncc1CN1CCCC[C@@H]1c1nc2ccccc2[nH]1 215043241 VFZOLUZKQUCSPR-MRXNPFEDSA-N 295.390 3.024 0 50 CGAA Cc1nn(C)c(C)c1[C@H](C)c1nc(-c2ccsc2)no1 331629284 SHHBDXNRNHHLLH-QMMMGPOBSA-N 288.376 3.300 0 50 CGAA CC(C)Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(C)C3)s1 216337101 OUBIMNRNAKMCKY-LSDHHAIUSA-N 292.492 3.473 0 50 CGAA Cc1ccc(C(=O)NC2(c3cccc(F)c3)CC2)o1 156490414 YWRSZTJJCYNDFX-UHFFFAOYSA-N 259.280 3.146 0 50 CGAA Clc1ccc(OC2CCN(Cc3c[nH]cn3)CC2)cc1 72167401 MAMNHOROVWBDIB-UHFFFAOYSA-N 291.782 3.107 0 50 CGAA CC(C)(C)CCC(=O)N1CC(C)(C)[C@@H]1[C@@H]1CCCO1 378042891 PQEGAQUFLCQMPB-JSGCOSHPSA-N 267.413 3.229 0 50 CGAA O=C(Nc1ccncc1F)[C@@H]1SCCc2ccccc21 132381471 IHLQXTAAZFTNIM-CQSZACIVSA-N 288.347 3.190 0 50 CGAA COc1ccc2c(c1)OC[C@H](Cc1ncncc1C(C)C)C2 91950702 JPZTZBAWMUJPMU-ZDUSSCGKSA-N 298.386 3.402 0 50 CGAA CCN(Cc1c(F)cccc1Cl)C(=O)C1(COC)CC1 97654221 IMZLLZCAJIDTND-UHFFFAOYSA-N 299.773 3.254 0 50 CGAA Cc1ccc(OCCc2cccc(F)c2C(N)=O)c(C)c1 91872562 UJMMKBSVEZDIJR-UHFFFAOYSA-N 287.334 3.163 0 50 CGAA CN(CCO)c1ccc(-c2ccc(C3CCCC3)cc2)nn1 97495112 PVPUDNIORNUTED-UHFFFAOYSA-N 297.402 3.230 0 50 CGAA CC(C)(C)OC(=O)c1ccc(C(=O)C(F)(F)F)s1 252506365 WAIFCJANMGGQNP-UHFFFAOYSA-N 280.267 3.448 0 50 CGAA Cc1noc(C)c1NC(=O)N[C@@H](C)Cc1ccsc1 299775496 JTIPKQTUQUPXJP-QMMMGPOBSA-N 279.365 3.106 0 50 CGAA COc1cccc(C)c1C(=O)N1CCOc2ccccc2C1 824792663 QTOLJWYTZLWKFJ-UHFFFAOYSA-N 297.354 3.038 0 50 CGAA COc1ccc(F)c(CN(C)Cc2nc(C)cs2)c1F 670444358 CYHIPYWJCNEFEK-UHFFFAOYSA-N 298.358 3.370 0 50 CGAA Cc1ccc([C@H](C)NS(=O)(=O)c2ccc(F)cc2)cc1 13938135 VVBWZMBPJZNYLE-LBPRGKRZSA-N 293.363 3.174 0 50 CGAA Cc1ccnc(NCc2c(F)cccc2Cl)n1 83390795 XFABISWMMMPVBZ-UHFFFAOYSA-N 251.692 3.190 0 50 CGAA Fc1ccccc1Cc1nnc2n1CCCCCC2 630952115 XTGXDZKWTLQUKP-UHFFFAOYSA-N 259.328 3.125 0 50 CGAA O=C(Nc1cccnc1)N[C@@H]1CCC[C@H](C2CC2)C1 564831536 YYKXKCUAIXLLLK-QWHCGFSZSA-N 259.353 3.172 0 50 CGAA Cc1conc1Cc1noc([C@H]2CCCC2(C)C)n1 1616040980 HVUXZLMKJMYUAH-SNVBAGLBSA-N 261.325 3.251 0 50 CGAA Cc1ncccc1CN1CCC[C@H](C(=O)CC(C)C)C1 1704350185 MGSDQNZUYDIIMS-INIZCTEOSA-N 274.408 3.217 0 50 CGAA CCC(CC)C(=O)N=c1[nH]n(C)c2cccc(Cl)c12 1875249783 AQDZAYJLZJBPKN-UHFFFAOYSA-N 279.771 3.023 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1ccc(Cl)cc1F 1875379634 SKCCCTNNCRPCSE-MEDUHNTESA-N 257.736 3.198 0 50 CGAA C[C@H](c1ccccc1)[C@H]1OC[C@@H](CN2CCCCC2)O1 13510707 ODYIWFSYHAIAAO-OIISXLGYSA-N 275.392 3.018 0 50 CGAA O=C(NCCN1CCCCC1)c1ccc2ccccc2c1 16579885 KXTKSOARZRYVOU-UHFFFAOYSA-N 282.387 3.056 0 50 CGAA CC(=O)c1cccc(NC(=O)Cc2ccc(F)cc2)c1 3611498 KRCQCFDHPMXUTM-UHFFFAOYSA-N 271.291 3.210 0 50 CGAA C[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3)CC2)C1 19637312 NSCVTMGYYPFBSJ-FUHWJXTLSA-N 272.436 3.383 0 50 CGAA c1ccc(CN[C@H]2CCN(Cc3ccccc3)C2)cc1 22028323 BHEXKVGLZMEJRQ-SFHVURJKSA-N 266.388 3.051 0 50 CGAA in-vitro Cc1csc(CN[C@@H](C)c2cncc(F)c2)c1 344606637 FHQOZZIAFBIPAA-JTQLQIEISA-N 250.342 3.441 0 50 CGAA O=C(Cc1ccccc1)Nc1ccn(Cc2ccccc2)n1 6701918 PZNFZIIUVMUDFG-UHFFFAOYSA-N 291.354 3.113 0 50 CGAA C[C@H](NC(=O)CCc1ccccc1)c1ccccc1 134134 RCLOJLWVCROWJC-AWEZNQCLSA-N 253.345 3.497 0 50 CGAA Cc1c(C(=O)O)sc(=S)n1CCOc1ccccc1 303869 FRMLIWRSARKPMF-UHFFFAOYSA-N 295.385 3.365 0 50 CGAA O=C(CCCc1ccccc1)NCc1ccccc1 363276 KEJVNASKYBEZQN-UHFFFAOYSA-N 253.345 3.326 0 50 CGAA Cc1ccc(SCC(=O)NCCc2ccccc2)cc1 380035 WAIDDTWMLJYRCB-UHFFFAOYSA-N 285.412 3.446 0 50 CGAA CCc1ccc(C(=O)COC(=O)c2ccc(F)cc2)cc1 482472 NWTOBIZFIPFSAC-UHFFFAOYSA-N 286.302 3.428 0 50 CGAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O 899783 AZELSOYQOIUPBZ-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro COc1ccccc1CC(=O)Nc1cc(F)cc(F)c1 4740663 YWTDOOKUJZRFEE-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA CCN(CC(=O)Nc1ccccc1C)c1ccccc1 4810833 MVBHQHJRYBTRKN-UHFFFAOYSA-N 268.360 3.460 0 50 CGAA CCCc1nnc2sc(/C=C/c3ccccc3)nn12 6746575 MUZGJCRDUNJAGR-MDZDMXLPSA-N 270.361 3.309 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@H]1COc2ccccc2C1 8112765 QYIZIIIBMSSCJY-GFCCVEGCSA-N 271.291 3.016 0 50 CGAA c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 53151307 FDOZNCJWYJMHAG-UHFFFAOYSA-N 291.398 3.490 0 50 CGAA in-vivo CCN(C)C(=O)N1CCC[C@@H](c2ccccc2)CC1 344402833 AUOQOPLEJWTFCF-OAHLLOKOSA-N 260.381 3.328 0 50 CGAA CN(CCc1nc2ccc(F)cc2[nH]1)C[C@@H]1CC12CCC2 20204954 IGLXRTCFVJAZDZ-LBPRGKRZSA-N 287.382 3.367 0 50 CGAA Cc1nc(Nc2ccccc2)nc2c1C(=O)C[C@H](C)C2 20101820 GECXMPNIKAMQAQ-SNVBAGLBSA-N 267.332 3.294 0 50 CGAA COc1ccc(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1OC 16310692 PUNOBYRXYOFLIW-TXEJJXNPSA-N 277.364 3.107 0 50 CGAA c1ccc2c(-n3cnnc3C3CCOCC3)cccc2c1 67921107 QMAWCGPKYUHYJE-UHFFFAOYSA-N 279.343 3.315 0 50 CGAA CCCc1nccn1-c1ccc(C(F)(F)F)nc1 65395987 PLFPDYNIBUFZMG-UHFFFAOYSA-N 255.243 3.239 0 50 CGAA COC(=O)[C@H]1CC=CC[C@@H]1C(=O)c1c[nH]c2ccccc12 184646 JLQPDVREPCZMEG-STQMWFEESA-N 283.327 3.106 0 50 CGAA biogenic O=C(Nc1ccc2snnc2c1)NC1CCCCC1 313533 GLWULAIPAKGZQP-UHFFFAOYSA-N 276.365 3.146 0 50 CGAA Cc1cc(NC(=O)CNC2CCCCC2)c2ccccc2n1 712007 PZSQXCIMXQEPRK-UHFFFAOYSA-N 297.402 3.404 0 50 CGAA biogenic Cc1cccc(NC(=S)Nc2c(C)n[nH]c2C)c1C 2802571 HUBBXCVATOMPSB-UHFFFAOYSA-N 274.393 3.452 0 50 CGAA Fc1ccc(/C=C/CN2CC[C@H](N3CCCCC3)C2)cc1 215217065 PWCKBPVUZORZDS-WRFKIARRSA-N 288.410 3.399 0 50 CGAA O=C1CCC2(CCN1)CCN(C/C=C/c1ccccc1)CC2 216272174 OHVWUEQGDWMJLP-QPJJXVBHSA-N 298.430 3.082 0 50 CGAA O=C(Nc1cc(C2CC2)n[nH]1)[C@@H]1C[C@H]1c1ccccc1 150297882 LAXIFYBTVBLPOV-QWHCGFSZSA-N 267.332 3.029 0 50 CGAA CSC[C@@H](C)N1CCC[C@@H](C(=O)c2ccccc2)C1 32523717 CZDBRLYWNRXTNG-UKRRQHHQSA-N 277.433 3.333 0 50 CGAA CC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N 335493693 FJVAPBMSVUAUPT-UHFFFAOYSA-N 292.770 3.126 0 50 CGAA CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CNC1CCCC1 135842839 HHPXYCVBIPXNRJ-KMANFZQXSA-N 295.467 3.111 0 50 CGAA CN(C)Cc1cccc(C(=O)N2CCC[C@@H](C3CC3)C2)c1 378129153 QQSKGEXRZFEFPX-QGZVFWFLSA-N 286.419 3.010 0 50 CGAA O=C(c1ccc2ccncc2n1)N1CC[C@H](C2CCCC2)C1 335625073 RUUIINFYPDHAJD-HNNXBMFYSA-N 295.386 3.282 0 50 CGAA COc1ccc([C@@H](CN(C)C)NCc2ccsc2)cc1 284139425 UYBXUQVKGYLNOL-MRXNPFEDSA-N 290.432 3.149 0 50 CGAA CCOC(=O)c1cc(Br)cc(C)c1F 132039855 ZSUMFROTSXGQJZ-UHFFFAOYSA-N 261.090 3.073 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccco1 227155103 PKNRTHLJNYEOJP-IOASZLSFSA-N 285.343 3.270 0 50 CGAA CCCOC[C@@H]1CCN(C(=O)c2nccc3ccccc23)C1 426535734 WHYUWTNBVPYCLH-CQSZACIVSA-N 298.386 3.124 0 50 CGAA CCc1n[nH]c(C(=O)N(C)C/C=C/c2ccccc2)c1C 97137943 UKAOXMBDFFYYTB-DHZHZOJOSA-N 283.375 3.066 0 50 CGAA FC(F)Oc1cc(Br)ccc1S 263623691 JTEUZAXLGXKVLG-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA CC[C@@H](C(=O)NCc1cncn1C1CC1)c1ccccc1 670460442 MSPDPSYFVWDMID-MRXNPFEDSA-N 283.375 3.028 0 50 CGAA C[C@H](NCCCC1(O)CCC1)C(C)(C)C(=O)OC(C)(C)C 888098871 PUFPEEYLEZRHGK-ZDUSSCGKSA-N 299.455 3.028 0 50 CGAA O=C(O)c1ccc(C(F)(F)F)c(F)c1Br 1772715672 LYXVIPXCTKSSMD-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA CC(C)Oc1cccc([C@@H](C)OC(=O)c2cnccn2)c1 187883543 ZHTKSVCFVFMACI-GFCCVEGCSA-N 286.331 3.182 0 50 CGAA C[C@H](CC1CCCCC1)NC(=O)CC1CCOCC1 193024271 SKBXYAQDOZLMBB-CYBMUJFWSA-N 267.413 3.278 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1ccc(OC)c(F)c1 1506401463 HYPVRMDZGPPMNB-ZDUSSCGKSA-N 277.339 3.405 0 50 CGAA O=C(Nc1ccc(F)cc1)Nc1cccc(C(=O)O)c1 1738318 GRNZTHNHFNYHAK-UHFFFAOYSA-N 274.251 3.168 0 50 CGAA Cc1cccc(OC2CN(c3ncc(Cl)cc3F)C2)c1 1529110814 PRRHOUARYPGMLL-UHFFFAOYSA-N 292.741 3.450 0 50 CGAA CC[C@H](C)c1ccccc1OCCCNCCOC 3003863 CYEFFYGSNYFECE-AWEZNQCLSA-N 265.397 3.205 0 50 CGAA CC(C)CC1(C(=O)N[C@@H](C)c2ccncc2F)CC1 338375900 OBZFPGFMFWRLOJ-NSHDSACASA-N 264.344 3.224 0 50 CGAA CCCN(CCC)C(=O)c1ccc(NC(=O)C2CC2)cc1 12404241 MBTIRXDOHABYLF-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA C/C=C(\C)CN1CCC(=O)N(CC2CCCCC2)CC1 14887112 OLXLPLUAEXZEDQ-CRKCGEKBSA-N 278.440 3.067 0 50 CGAA C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CCCC1 16445222 ZJRVQPIFMRMFDG-CYBMUJFWSA-N 274.408 3.407 0 50 CGAA Cc1cc(OCCCN2CCOCC2)cc(C)c1Cl 19720410 YIYWSIDHKUYKLQ-UHFFFAOYSA-N 283.799 3.058 0 50 CGAA COc1cccc(CCNCc2ccccc2F)c1 19720999 WKOKOJXSAOMUPO-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cncc(Cl)c1 1857677401 AAICHNFHPGDZDM-WDMOLILDSA-N 278.783 3.291 0 50 CGAA COc1ccc(C(=O)O)nc1-c1cnc2cc(F)ccc2c1 1875246531 ATGUROCHNZPOOE-UHFFFAOYSA-N 298.273 3.143 0 50 CGAA CCCOc1ccc(C(=O)N2CCCCCC2)cc1 6703199 IOYSNBONXLWWKV-UHFFFAOYSA-N 261.365 3.492 0 50 CGAA CC(C)=C1CC[C@@H](C)C[C@H]1NCC1([S@](C)=O)CC1 863983901 MVRJFQXSWZMZOT-DFHBCGBQSA-N 269.454 3.012 0 50 CGAA C[C@H](CCO)CN[C@@H]1CCCCC1=C(Cl)Cl 1875273799 JGLGMYWQAQXXSN-MWLCHTKSSA-N 266.212 3.226 0 50 CGAA Cc1cnc(CN2CCC(c3ccccc3)CC2)cn1 334356037 MAWKZZXDSWQHKI-UHFFFAOYSA-N 267.376 3.165 0 50 CGAA O=C(Nc1cccc(C(F)F)c1)[C@@H]1CCCCCN1 376330449 DEFQLZPQIZZRFI-LBPRGKRZSA-N 268.307 3.095 0 50 CGAA COc1cccc(OC)c1C(=O)CCc1ccc(O)cc1 13341178 AVCZTSGVXNFDQZ-UHFFFAOYSA-N 286.327 3.225 0 50 CGAA biogenic,in-vitro Fc1ccc(C2OCCO2)cc1CNC1CC2(CCC2)C1 2325773987 NOCDEXKTIZSDTE-UHFFFAOYSA-N 291.366 3.293 0 50 CGAA c1ccc(-n2cc(-c3cccc4c3OCCCO4)nn2)cc1 2325840039 MPJFLVRTSDIAOF-UHFFFAOYSA-N 293.326 3.096 0 50 CGAA COc1ccncc1C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 2325855419 YTDRGINFVUWVDG-WJNVRWDZSA-N 289.375 3.318 0 50 CGAA CC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1 32788 HZNVDRXNGMBFSF-UHFFFAOYSA-N 265.353 3.261 0 50 CGAA O=C(c1sc2ccccc2c1Cl)n1cccn1 52733 IHJULKXSFLGMPB-UHFFFAOYSA-N 262.721 3.440 0 50 CGAA CC(=O)c1sc(Nc2ccc(N(C)C)cc2)nc1C 211851 JVGMWWCHENJCEK-UHFFFAOYSA-N 275.377 3.464 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)C2CCCCC2)c1 307444 ZOEVISSQYKLXEW-GFCCVEGCSA-N 291.391 3.461 0 50 CGAA Nc1cc2c(cc1Br)-c1ccc(F)cc1C2=O 398854 IPPHHOKOSDMXMT-UHFFFAOYSA-N 292.107 3.382 0 50 CGAA COc1ccc(C(=O)Nc2cccc(F)c2)c(OC)c1 432068 GPBCVAVHBNBDHK-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)c2c(F)cccc2F)C1 476595 XIWWYNKHCBXEGY-NXEZZACHSA-N 253.292 3.083 0 50 CGAA CC(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 620353 VOYQVHCEZJXPLT-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA Fc1ccc(CNC(=S)NCc2cccs2)cc1 1119061 LNLBPZONFPAIME-UHFFFAOYSA-N 280.393 3.052 0 50 CGAA CCN(CC)CCNC(=O)c1ccc(Cl)c(Cl)c1 1781570 BQHVIMLXURNCBU-UHFFFAOYSA-N 289.206 3.065 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2)c1 3556049 RBCSNZNIDRLUMT-UHFFFAOYSA-N 287.290 3.173 0 50 CGAA COc1cccc(/C=C2\N=C(c3ccccc3C)OC2=O)c1 4714039 BOUAZZBDGNGPBQ-WJDWOHSUSA-N 293.322 3.348 0 50 CGAA COc1cc(C)ccc1OCCN1CCCCCC1 4985942 PGLBSHDLSGUWAY-UHFFFAOYSA-N 263.381 3.258 0 50 CGAA COc1cccc(C(=O)NC[C@@H](C)c2ccccc2)c1 8168427 GBRHRYOJPKISDV-CYBMUJFWSA-N 269.344 3.229 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CCSC2)C1(C)C 225411044 LJINKICUCMCUEP-QJPTWQEYSA-N 254.395 3.274 0 50 CGAA CCOCCOc1ccc(NC(=O)c2cccs2)cc1 9878304 XJXQOUNHWXWFBX-UHFFFAOYSA-N 291.372 3.416 0 50 CGAA Sc1nnc(-c2ccccc2Cl)n1C1CC1 2787916 JTROUTSIDYWMEP-UHFFFAOYSA-N 251.742 3.222 0 50 CGAA Cn1ccc(CNCCCc2cccc(Cl)c2)c1 343185691 HPWOZKQXKKIWDW-UHFFFAOYSA-N 262.784 3.401 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 100476337 YQKXBCGSOZNMMC-UHFFFAOYSA-N 284.155 3.410 0 50 CGAA C[C@@H](NC(=O)c1cccc(F)c1)[C@H]1C[C@H]2CC[C@H]1C2 101704702 HCIBVZWLKRLCDB-OXJKWZBOSA-N 261.340 3.380 0 50 CGAA Cc1ccsc1-c1nc2c(cnn2CC2CC2)[nH]1 20910959 DDSKKYCRWDVKKE-UHFFFAOYSA-N 258.350 3.206 0 50 CGAA CCC[C@@H](O)c1ccc(-n2c(CO)nc3ccccc32)cc1 65406680 CJMIOQMSPILFNP-QGZVFWFLSA-N 296.370 3.351 0 50 CGAA CCOP(=O)(OCC)[C@@H]1CC(c2ccccc2)=NO1 34302318 YXMQCISQVQBMHG-CYBMUJFWSA-N 283.264 3.403 0 50 CGAA O=C(COc1ccc(Cl)cc1)Nc1ncccc1Cl 2738632 HBWBHPYDTQIKJZ-UHFFFAOYSA-N 297.141 3.406 0 50 CGAA O=C(COc1ccc(F)c(Cl)c1)N1CCCCCC1 4748821 ONKYTGLPGPEYRV-UHFFFAOYSA-N 285.746 3.261 0 50 CGAA Fc1ccc(NC(=S)NCc2ccncc2)cc1Cl 7526139 ARWNRHYFGPSKSG-UHFFFAOYSA-N 295.770 3.361 0 50 CGAA Nc1ncccc1CN1CCC[C@H]1c1ccc(F)cc1 72151636 UUOIADRAQPUFJM-HNNXBMFYSA-N 271.339 3.140 0 50 CGAA Cc1cc(C)c2nc(N3CCC[C@H](C(=O)O)C3)sc2c1 32919593 JHHXXMVNRCNQFH-NSHDSACASA-N 290.388 3.214 0 50 CGAA NC(=O)c1cncc(-c2c(Cl)cccc2Cl)c1 32540581 LOFTWLVNYFILPO-UHFFFAOYSA-N 267.115 3.154 0 50 CGAA Cc1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)nc1 157073596 KKSAROPPOAUUNX-UHFFFAOYSA-N 284.359 3.333 0 50 CGAA c1cc(N2CCO[C@]3(CCSC3)C2)c2sccc2n1 335389446 NCSOJMGOWJWGQO-CQSZACIVSA-N 292.429 3.009 0 50 CGAA Fc1ccc([C@H]2NCCS2)cc1C(F)(F)F 132410565 KETIHBPNBDIDAD-VIFPVBQESA-N 251.248 3.180 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)NCc1ccncc1C 426445684 VIXYDDFVFNYWPQ-UHFFFAOYSA-N 287.363 3.023 0 50 CGAA Cc1ccccc1CN(C)C(=O)CC[C@H](C)N1CCCC1 426551353 REQQMGWYQJESTI-INIZCTEOSA-N 288.435 3.218 0 50 CGAA Cc1ccc(CN2CCN(c3ccncc3C)CC2)s1 97681670 JIOTVRVDSRIGEX-UHFFFAOYSA-N 287.432 3.082 0 50 CGAA COc1ccc(-c2cccc(-c3nnc(C)o3)c2)cn1 96179932 YETMOVAHRSQLFW-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA C[C@@H]1[C@@H](NC(=O)c2ccnc(Cl)c2)CCC[C@H]1C 239722357 CCLPZPFYINXOKL-SCVCMEIPSA-N 266.772 3.290 0 50 CGAA Fc1ccc(-n2ncnc2[C@@H]2CCCCO2)cc1Cl 91526826 GHBOKKHPXARIIS-LBPRGKRZSA-N 281.718 3.301 0 50 CGAA Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](CCCCO)N2 601008670 AEDAXQCSQVMEFH-YSVLISHTSA-N 275.392 3.419 0 50 CGAA Cc1cccc(CC2(NC(=O)C[C@H]3CCCOC3)CC2)c1 534650589 LSCPTZMIWJNFPL-MRXNPFEDSA-N 287.403 3.003 0 50 CGAA C/C=C/CC(=O)N(C)Cc1nc2cc(C)c(C)cc2[nH]1 299786736 QEIBYRFUAPORAB-AATRIKPKSA-N 271.364 3.104 0 50 CGAA NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 299788051 UUKQRRZCKAKGHR-NSHDSACASA-N 265.765 3.331 0 50 CGAA O=C(NCCCC[C@@H]1CCCO1)c1sccc1Cl 584896544 PZNRCPJHMJZTJF-SNVBAGLBSA-N 287.812 3.481 0 50 CGAA CN(Cc1cc2cc(F)ccc2[nH]1)[C@H]1CCSC1 670454846 YCKIDURHAATSEH-ZDUSSCGKSA-N 264.369 3.244 0 50 CGAA c1cc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)ccn1 275693632 XCNBTERYMMITLM-INIZCTEOSA-N 282.391 3.021 0 50 CGAA Cc1ccc(CNCc2ccc(C(C)C)cc2)c(=O)n1C 278682202 ICRXMKAGIWJDSV-UHFFFAOYSA-N 284.403 3.107 0 50 CGAA CC(C)OCCNC(=O)Nc1ccccc1-c1ccncc1 170594836 RZWJVWBDPPAIHU-UHFFFAOYSA-N 299.374 3.295 0 50 CGAA Cc1ccc(CN[C@H](CC(N)=O)C2CCCCC2)c(C)c1 170592249 BPCSWFSENYKRFG-QGZVFWFLSA-N 288.435 3.217 0 50 CGAA Cc1ocnc1C(=O)N1C[C@@H](C)Oc2c(Cl)cccc21 170608933 TZLSAZJLILDOLI-MRVPVSSYSA-N 292.722 3.064 0 50 CGAA COc1ccc2c(c1NC(=O)c1ccco1)CCC2 170611565 FBRASCWVGUDRFC-UHFFFAOYSA-N 257.289 3.029 0 50 CGAA CC1=CCC[C@H](C)[C@H]1CN[C@@H](C)c1nnc2n1CCCC2 195575927 DHEFTPGBHHMEGM-KKUMJFAQSA-N 288.439 3.257 0 50 CGAA C[C@@H](CC(=O)N[C@@H]1c2ccccc2CC[C@H]1C)n1ccnc1 567902733 XWPKMDFSDHKYKD-GLJUWKHASA-N 297.402 3.274 0 50 CGAA Cc1ccc([C@@H]2CN(CC3C[C@@H]4C[C@H]4C3)C[C@H]2C(=O)O)cc1 1615552650 ORQVOHLHFDOZCT-ZJPYXAASSA-N 299.414 3.141 0 50 CGAA COc1ccc(NC(=O)/C=C/c2cccs2)c(OC)c1 433142 VUBXZUCNDLHFLO-SOFGYWHQSA-N 289.356 3.417 0 50 CGAA O=C(/C=C/c1cccs1)N1CCc2ccccc21 457757 AGFMCRQYCDIVNO-BQYQJAHWSA-N 255.342 3.351 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cnc(C(C)C)nc3C)C[C@H]2C1 216527945 IXDZSXIWIHEFSO-LSDHHAIUSA-N 299.418 3.337 0 50 CGAA CCCc1nnc(-c2cccc(Br)c2)o1 16124167 MOGZBGQHSPXLMW-UHFFFAOYSA-N 267.126 3.452 0 50 CGAA in-vitro CCc1ccc(NC(=O)Cn2cnc3ccccc32)cc1 5198942 GNSRUIHVKFPBPK-UHFFFAOYSA-N 279.343 3.237 0 50 CGAA S=C(NCCc1ccc(Cl)cc1)NCc1ccco1 5060145 ZADNRGROKGFPQG-UHFFFAOYSA-N 294.807 3.140 0 50 CGAA COC(=O)CC1CCN(Cc2ccc(Cl)cc2)CC1 15423822 AAFDKWLURWIPAP-UHFFFAOYSA-N 281.783 3.115 0 50 CGAA COC(=O)CCCCCCCCCCC(=O)OC 4255613 IZMOTZDBVPMOFE-UHFFFAOYSA-N 258.358 3.233 0 50 CGAA biogenic,in-vitro CC(C)(C)OC(=O)c1cnc2[nH]c(C3CC3)cc2c1 1875362215 WEBQYEYSWNMNDG-UHFFFAOYSA-N 258.321 3.396 0 50 CGAA C[C@H](CC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccco1 1300544104 ZSXVNZDBYYRLQI-LLVKDONJSA-N 296.326 3.253 0 50 CGAA Cc1nc(C)c(CNCc2cc(C)c(F)c(C)c2)o1 723659654 UNHAPULCFQGEOV-UHFFFAOYSA-N 262.328 3.337 0 50 CGAA COC(=O)CC1(CC(=O)N(CC(C)C)CC(C)(C)C)CC1 2325810960 SXHIMXCMQJCJAM-UHFFFAOYSA-N 297.439 3.251 0 50 CGAA Fc1ccc(-n2[nH]c(=NCCC3CC3)c3c2CCC3)cc1 2325824270 WOHBQVDUKNQBID-UHFFFAOYSA-N 285.366 3.134 0 50 CGAA OCCCCN[C@H]1CCC[C@@H]1c1cccc(Cl)c1 2325840618 IUQHWNGGTTVKNJ-CABCVRRESA-N 267.800 3.338 0 50 CGAA O=S(=O)(c1ccccc1-c1ccccc1)N1CC[C@@H]2C[C@H]21 2325870472 YWJGDHOBKFWUFM-GDBMZVCRSA-N 299.395 3.137 0 50 CGAA Cc1cc(C)c(C(Nc2ccccc2)=S=O)c(C)c1 330123 IFYGSQJDKCQYBX-UHFFFAOYSA-N 271.385 3.415 0 50 CGAA CCOC(=O)[C@H]1CCCN(Cc2ccc(C)cc2C)C1 241031 OGTUGMNLNCGVAM-INIZCTEOSA-N 275.392 3.079 0 50 CGAA Cc1ccc(NC(=O)CCN2CCCCCC2)cc1 256618 PGZLPJFPBJKQNB-UHFFFAOYSA-N 260.381 3.200 0 50 CGAA O=C(Nc1ncccc1Cl)[C@@H]1C[C@@H]1c1ccccc1 433192 WITSYBNZXHHDIT-VXGBXAGGSA-N 272.735 3.477 0 50 CGAA CCC[C@@H](C)NC(=O)c1ccc(NC(=O)C(C)C)cc1 619875 YYGFHXPRCQZGJY-GFCCVEGCSA-N 276.380 3.200 0 50 CGAA COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1 1053650 ZPAKLFIOMOLZIZ-UHFFFAOYSA-N 288.328 3.459 0 50 CGAA NC(=O)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 2341544 WCCLEJTUFVMOPL-UHFFFAOYSA-N 299.717 3.156 0 50 CGAA Cc1noc(C(C)(C)NCC2CCC(C)(C)CC2)n1 341253163 KPNBAVKWXNLUHB-UHFFFAOYSA-N 265.401 3.419 0 50 CGAA Cc1ccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1 100615847 UHGCEAWGKVKSQP-UFYCRDLUSA-N 296.458 3.325 0 50 CGAA C[C@H]1[C@@H]2[C@@H]3OC[C@]1(CO)[C@H](C)C[C@]2(C)Oc1ccccc13 100037185 QGYCBFBDEJEBLL-WHQXURJNSA-N 288.387 3.180 0 50 CGAA biogenic CCC(=O)NCc1cccc(-c2ccc(OC)cc2OC)c1 67540785 NMVVKQBWHZDTCS-UHFFFAOYSA-N 299.370 3.397 0 50 CGAA CCSC[C@H](C)NCc1cccc(-n2cccn2)c1 65409119 AWYQLAPEAXGYHH-ZDUSSCGKSA-N 275.421 3.104 0 50 CGAA Cc1ccc(C(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)o1 140010632 IWLOEMRFZJNOMD-BBRMVZONSA-N 285.343 3.190 0 50 CGAA O=C1C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 3040658 BRQYMMROUJHGFS-UHFFFAOYSA-N 271.703 3.070 0 50 CGAA O=C(O)c1ccccc1-c1nc(-c2ccccc2F)no1 5068382 JPYFHMXIDLYKLT-UHFFFAOYSA-N 284.246 3.241 0 50 CGAA CCc1noc(-c2ccccc2NC(=O)C(C)(C)C)n1 33012694 GQHOVFSKKIRATQ-UHFFFAOYSA-N 273.336 3.284 0 50 CGAA Cc1ccc(-n2cc(C)cn2)c(NCc2ncc(C)o2)c1 152085785 XHDNUSSRJBOLPX-UHFFFAOYSA-N 282.347 3.398 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1ncccc1Cl 336121110 XSSZRZABXSZLEE-JTQLQIEISA-N 272.735 3.326 0 50 CGAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)c1ccccc1N2 340617059 OWAZITXYCKEDTJ-BDJLRTHQSA-N 258.365 3.384 0 50 CGAA CC(C)Nc1ccc(CC[C@@H]2COc3ccccc3O2)nn1 222538532 NEGAZKBSRYOBBZ-CQSZACIVSA-N 299.374 3.070 0 50 CGAA Fc1ccc([C@H]2CCN(Cc3nccs3)C2)cc1 97785187 PJJIONAXDSHYGY-LBPRGKRZSA-N 262.353 3.272 0 50 CGAA Cc1ccc(-c2cccc(CN3CCOCC3)c2)nc1C 97301396 CAHVZSHIVHGJRZ-UHFFFAOYSA-N 282.387 3.198 0 50 CGAA O=C(O)c1nc(-n2cccc2)sc1CCc1ccccc1 96223967 CPCQRVCLEDSERX-UHFFFAOYSA-N 298.367 3.417 0 50 CGAA CCc1nccn1CCN1CCC[C@H]1c1ccccc1OC 252510270 ZFWAUHYETWVQGK-INIZCTEOSA-N 299.418 3.291 0 50 CGAA Cc1c(CNC(=O)[C@@]2(C)CCCCO2)oc2ccccc12 299789392 ZFFLSYIDXPVQOL-QGZVFWFLSA-N 287.359 3.317 0 50 CGAA Cc1ccccc1-c1cccc(CN2CCNCC2)c1 41383835 KPFUGUIFVIUYPR-UHFFFAOYSA-N 266.388 3.067 0 50 CGAA Cn1nc(-c2c[nH]c3ccccc23)nc1C1CCC1 584891851 LJELZCRIKSLJNH-UHFFFAOYSA-N 252.321 3.231 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N[C@H]1CCC[C@@H](F)C1 574195531 XIRQHESGVLKVIL-KGLIPLIRSA-N 298.789 3.462 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2cccc(O)c2)cc(Cl)n1 170593961 YNKBUVMDZVWLMV-JTQLQIEISA-N 290.750 3.240 0 50 CGAA Cc1ccc(NC[C@@H]2COc3ccccc3O2)cc1 249401 KLEWVPIBSCROEI-CQSZACIVSA-N 255.317 3.247 0 50 CGAA CN(C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 139548 VEFZPKIWMRETSQ-MDWZMJQESA-N 266.344 3.405 0 50 CGAA Cc1ncsc1C=Cc1ncc(C(=O)O)c(C(C)C)n1 1857532138 ZNQFUPUWVBGEPV-UHFFFAOYSA-N 289.360 3.234 0 50 CGAA CCOc1c(Cl)cc(CNC[C@@H]2CCCO2)cc1OC 5019237 CWZSXCAERZQJMO-LBPRGKRZSA-N 299.798 3.016 0 50 CGAA Cc1ccccc1C(=O)Nc1cccc(C(=O)NC(C)C)c1 12138329 UFQACJVSVIMITF-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1 12406021 BEPLFRQVKQIXEL-UHFFFAOYSA-N 297.358 3.319 0 50 CGAA CCN(Cc1noc(C2CCC2)n1)C(=O)c1ccsc1 19781759 SFBTYVUAIRBBSF-UHFFFAOYSA-N 291.376 3.061 0 50 CGAA CCc1nc(Cc2ccc3nc(C)[nH]c3c2)n(C(C)(C)C)n1 1857678573 NUUZYGNITFFXJF-UHFFFAOYSA-N 297.406 3.371 0 50 CGAA CC(=O)N[C@H](C)c1ccc(-c2cccc(CC(=O)O)c2)cc1 1857720368 QOHKFVKCAACZHD-GFCCVEGCSA-N 297.354 3.178 0 50 CGAA CC(=O)c1cccc(NC(=O)Cc2ccccc2C)c1 7525123 QEYVBCWFCBKPDP-UHFFFAOYSA-N 267.328 3.379 0 50 CGAA C[C@H]1CCC[C@H](CCN(C)C)N1C(=O)c1ccc(Cl)o1 585125909 ILDVMSRYRUULKX-NWDGAFQWSA-N 298.814 3.268 0 50 CGAA Cc1ccc(F)c(-c2cnn([C@H](C)CC(=O)O)c2)c1 901087279 NDFPMJXNBIUULU-SNVBAGLBSA-N 262.284 3.033 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1cnc2c(F)cccc2c1 1875379856 YHTUTDWZVROFNB-BFUOFWGJSA-N 274.339 3.093 0 50 CGAA C[C@@H](NCc1nc(-c2ccccc2)no1)[C@@H]1CC12CC2 888095928 FJKGOEOVPPVXSO-YPMHNXCESA-N 269.348 3.015 0 50 CGAA CNC(=O)Cc1ccc(N[C@@H](C)C[C@@H]2C=CCC2)cc1 1775990706 AHTCMJXNVDGZHL-UONOGXRCSA-N 272.392 3.132 0 50 CGAA COc1ccc(-c2c[nH]nc2-c2ccc(OC)c(O)c2)cc1 1775938116 JHVQPQWHBRITIW-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA O=c1ccc(-c2ccccn2)cn1CC[C@@]12CCC[C@@H]1C2 2325797363 HMVUUJRXDWMAEY-CRAIPNDOSA-N 280.371 3.491 0 50 CGAA COC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 51517 DJFLMQRGOOFRMV-UHFFFAOYSA-N 295.294 3.472 0 50 CGAA CCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1 108710 CKXYCHWRTGVFFG-UHFFFAOYSA-N 267.288 3.238 0 50 CGAA O=C1N[C@@H](c2cccc(Cl)c2)Nc2ccccc21 290882 CHTHIDWUTAJPBR-ZDUSSCGKSA-N 258.708 3.194 0 50 CGAA O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccco1 351451 LUUDVPNVLOQNCD-UHFFFAOYSA-N 298.342 3.158 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1cccc(C)c1)CC(=O)N2 612430 KEOBJIRCYQSQQZ-CYBMUJFWSA-N 297.354 3.486 0 50 CGAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccncc1 2772859 OXWOLPMUIUDCRK-LLVKDONJSA-N 270.307 3.202 0 50 CGAA O=C(NCc1ccccc1)c1cc(F)c(F)c(F)c1F 3215041 FQCOQJWVJOGHAJ-UHFFFAOYSA-N 283.224 3.173 0 50 CGAA O=C1Nc2ccc(Br)cc2[C@H]1Cc1ccco1 4840944 ZZHXKTXKOHPLSC-LLVKDONJSA-N 292.132 3.321 0 50 CGAA CCn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)n1 6726218 BQXTUJISDVCYHX-UHFFFAOYSA-N 283.253 3.174 0 50 CGAA COc1ccc(/C=C(\C)CN[C@@H](C)c2cnn(C)c2)cc1 221721969 IAICAUNHVKJFBH-SSUFTNFISA-N 285.391 3.183 0 50 CGAA C[C@H](O)CC(C)(C)CNC(=O)N1C[C@@H](C)CCC[C@@H]1C 225398942 WPBMMWDFEAVQHA-IHRRRGAJSA-N 284.444 3.004 0 50 CGAA Cc1ccc(C)c(NC(=O)NCc2ccncc2)c1 9875165 DXIZWDIYRNBMTI-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA OCc1ccccc1-c1cccc(CN2CCCC2)c1 65490087 GTTCCVHKYQHNSH-UHFFFAOYSA-N 267.372 3.442 0 50 CGAA COc1ccccc1-n1cnnc1CCc1ccccc1 67712929 DNTHGCFYVJZPFN-UHFFFAOYSA-N 279.343 3.061 0 50 CGAA CC(=O)Nc1ccc(-c2ccccc2OC(C)C)cn1 65373159 YAXZIKCQGIQZQV-UHFFFAOYSA-N 270.332 3.494 0 50 CGAA Cc1cccnc1C[C@H](C)N(C)C(=O)c1cccs1 67935285 OLQFSKSZIWQRAY-LBPRGKRZSA-N 274.389 3.155 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@@H]2c1cc(F)ccc1F 72115530 USNOMXDJHDFKOX-SNVBAGLBSA-N 291.301 3.216 0 50 CGAA COc1ccc(-c2noc(C3CCC3)n2)c(OC)c1OC 32573468 NBHZCCHFSJZNQY-UHFFFAOYSA-N 290.319 3.030 0 50 CGAA COCC[C@H]1CCCCN(C(=O)c2cc(C(C)C)on2)C1 239882113 DAIAEVIJVCRAQE-CYBMUJFWSA-N 294.395 3.077 0 50 CGAA Cc1noc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1 35537810 XYSQYENGJFGVMW-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA CCCC[C@H](CC)C(=O)N(CCOCC)CCOCC 71771304 HPWAQPOIBXGOMO-HNNXBMFYSA-N 287.444 3.104 0 50 CGAA O=C(N[C@@H]1CCCC12CCOCC2)[C@H]1CC12CCCCC2 334459304 SFQQDCPUIASTGN-HUUCEWRRSA-N 291.435 3.422 0 50 CGAA Cn1ccc2ccc(NC(=O)N3C[C@H]4CCC[C@@H]4C3)cc21 176479820 LWLIQBANESXYRY-ZIAGYGMSSA-N 283.375 3.442 0 50 CGAA CCCC[C@@H]1C[C@@H]1C(=O)NCc1ccc(F)cc1OC 426652999 RRAZZWBHVIZPSO-RISCZKNCSA-N 279.355 3.277 0 50 CGAA CNC(=O)NCc1ccc(-c2ccc3c(c2)C[C@H](C)O3)cc1 179105666 WPCQWYWOBBJBOT-LBPRGKRZSA-N 296.370 3.106 0 50 CGAA O=C(CCCCOc1ccccc1)Cc1ccccn1 96027321 FNAQIUXRSAISPC-UHFFFAOYSA-N 269.344 3.443 0 50 CGAA C[C@@](O)(c1ccccc1)c1cccnc1Br 242547862 KWVVOIWEJQETGQ-CYBMUJFWSA-N 278.149 3.100 0 50 CGAA CCN1CC[C@H](N(C)C(=O)Nc2cccc(F)c2)[C@@H](C)C1 245492704 JZTOUSNJJMRQCO-WFASDCNBSA-N 293.386 3.020 0 50 CGAA COC(=O)c1oc([C@H](C)N[C@H](C)c2ccncc2)cc1C 181594007 STQZTYKGQXKRTD-NEPJUHHUSA-N 288.347 3.181 0 50 CGAA Cc1nc(CNC(C)(C)COCc2ccccc2)oc1C 240934449 JCDMWCQXBAVTPE-UHFFFAOYSA-N 288.391 3.376 0 50 CGAA CC(C)OCc1cccc(-c2cnc(CO)c(F)c2)c1 630051295 PGURUJKWHSOKEN-UHFFFAOYSA-N 275.323 3.305 0 50 CGAA Cc1n[nH]c(C(C)C)c1C(=O)N1CCCC[C@@H](C)C1 186438462 PCDKPGKQFKRRAL-LLVKDONJSA-N 263.385 3.104 0 50 CGAA COC[C@H](NC(=O)c1occc1C)c1ccc(Cl)cc1 193507636 OHESAHVNDFEFLH-ZDUSSCGKSA-N 293.750 3.359 0 50 CGAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccncc1 2115174 RWZZSLUZRLZRJW-UHFFFAOYSA-N 288.175 3.029 0 50 CGAA O=C(NCc1ccccc1)c1cccc(Br)c1 286470 WWABSNAGARGAQD-UHFFFAOYSA-N 290.160 3.379 0 50 CGAA in-vitro Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 474294 CEODLKMAADIWHM-GQCTYLIASA-N 296.326 3.079 0 50 CGAA COc1cccc([C@@H](C)NC(=O)NC2CCCCC2)c1 6740997 SVQCFVVKMDLSDG-GFCCVEGCSA-N 276.380 3.388 0 50 CGAA CCCCOc1ccc(CSc2ncn[nH]2)cc1 13119925 UNVBOYKNALYIGJ-UHFFFAOYSA-N 263.366 3.276 0 50 CGAA CC[C@H](NC(=O)c1ccc(CN(C)C)cc1)c1ccncc1 19594977 XXZTURWMDMNVQX-KRWDZBQOSA-N 297.402 3.024 0 50 CGAA Cn1ncc2c1CCC[C@H]2NC(=O)[C@@H]1CCCC(C)(C)C1 336507740 QIMHXAOJTFELEH-TZMCWYRMSA-N 289.423 3.130 0 50 CGAA COc1cccc([C@H](C)C(=O)Nc2cnc(C(C)C)nc2)c1 358464256 SGMDRIHFFITCEP-LBPRGKRZSA-N 299.374 3.351 0 50 CGAA Cc1ccc([C@@H]2COCCN2c2nc3ccccc3o2)o1 267282127 OZIRMYHMZJINKD-ZDUSSCGKSA-N 284.315 3.307 0 50 CGAA COCC(=O)N1CCC[C@]1(C)Cc1ccc(Cl)c(F)c1 827915478 AAZFHHJURPCYMV-OAHLLOKOSA-N 299.773 3.049 0 50 CGAA Cc1nc(N[C@H]2CSC[C@H]2C)cc(-c2ccccn2)n1 1875257012 XALSCMTVCNXZEX-YGRLFVJLSA-N 286.404 3.010 0 50 CGAA C=CC(=O)N(Cc1ccc(OC)cc1)CC1(SC)CC1 1875374163 CWYBTXLJVJWSGA-UHFFFAOYSA-N 291.416 3.105 0 50 CGAA O=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1F 38068734 QROQRVRKULCUAQ-UHFFFAOYSA-N 252.191 3.469 0 50 CGAA in-vitro Cc1nc(CN[C@@H](C)COc2ccccc2)cs1 65374067 MKCDBSZBCITBDQ-NSHDSACASA-N 262.378 3.009 0 50 CGAA COc1cccc([C@@H]2CCCN2Cc2nnc(C)s2)c1 72147151 PUNHGVUNOJQPDW-AWEZNQCLSA-N 289.404 3.192 0 50 CGAA C1CCC(OCCCNC2CSCCSC2)CC1 534591381 HOULVVLIKNOMPV-UHFFFAOYSA-N 289.510 3.164 0 50 CGAA CN(Cc1csc(-c2ccoc2)n1)[C@H]1CCSC1 119886197 MVRCVVBPRZRQHF-LBPRGKRZSA-N 280.418 3.340 0 50 CGAA O=C(O)c1ccccc1C(=O)OCc1ccc(F)cc1F 96421 BDQXAFVTOJOKSV-UHFFFAOYSA-N 292.237 3.020 0 50 CGAA O=C(CSc1ccccc1)N1CCc2ccccc21 159589 ZJXSCVDERLYXLA-UHFFFAOYSA-N 269.369 3.368 0 50 CGAA O=C(COc1ccc(Cl)cc1)Nc1ccccc1 276307 DAJDAFLAUPJTSY-UHFFFAOYSA-N 261.708 3.358 0 50 CGAA Brc1ccc(OCCN2CCCCC2)cc1 431502 PDUKJODPFIFHNK-UHFFFAOYSA-N 284.197 3.314 0 50 CGAA CO[C@H](C(=O)Nc1c(F)cccc1F)c1ccccc1 479850 XXCFHBZIMWCJII-AWEZNQCLSA-N 277.270 3.291 0 50 CGAA CCOc1cc(C=O)ccc1OC(=O)c1ccccc1 565992 MYURJQJYHBBLDS-UHFFFAOYSA-N 270.284 3.117 0 50 CGAA CCSc1nnc(NC(=O)CC(C)(C)C)s1 1052163 ITUTYHZIFSNDLQ-UHFFFAOYSA-N 259.400 3.025 0 50 CGAA O=C(Nc1cccnc1)c1ccc(Br)s1 1052426 ZZEVIWOACHSMCT-UHFFFAOYSA-N 283.150 3.158 0 50 CGAA CCCCN(CCCC)S(=O)(=O)c1ccc(F)cc1 2742746 DTIUEOPRTGTCDB-UHFFFAOYSA-N 287.400 3.417 0 50 CGAA CCCCN(CC)C(=O)CSc1ccccc1 2743723 QISXQGYHBQANEF-UHFFFAOYSA-N 251.395 3.427 0 50 CGAA CN(CCC(=O)Nc1cccc(F)c1)Cc1ccccc1 2760532 WZBBNPIIUJKNPD-UHFFFAOYSA-N 286.350 3.286 0 50 CGAA Cc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1 2885186 VYHCMVDEVQEUIH-UHFFFAOYSA-N 280.279 3.321 0 50 CGAA COC(=O)CC(Cl)(Cl)C(Cl)(Cl)Cl 3130549 SRGGMDFJRRKOFC-UHFFFAOYSA-N 274.358 3.094 0 50 CGAA O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)C1CC1 4512061 PXBYAZPXCOCPJY-UHFFFAOYSA-N 295.298 3.345 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccc(C)o1)CC(=O)N2 4855651 UCYSIOYSOBXRAJ-LLVKDONJSA-N 287.315 3.079 0 50 CGAA COC1(C(=O)CC(=O)c2ccccc2)CCCCC1 100315253 XXJOXZQPVZJXEK-UHFFFAOYSA-N 260.333 3.178 0 50 CGAA COCCN(Cc1ccc(C)cc1)Cc1nccs1 55384786 DHSDBIZJKGJRBY-UHFFFAOYSA-N 276.405 3.100 0 50 CGAA COc1cccc(F)c1[C@H](C)NCC(F)(F)F 135736361 AZUYOYPRRREXGE-ZETCQYMHSA-N 251.223 3.047 0 50 CGAA Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1 65488303 ZJBBCLCCZONKHU-UHFFFAOYSA-N 270.723 3.111 0 50 CGAA c1ccc([C@H]2CCCN(CCCn3cccn3)C2)cc1 20201220 ORWUVQVEPKLXFY-KRWDZBQOSA-N 269.392 3.153 0 50 CGAA CCN(C)C[C@@H](C)Cn1cnc(-c2ccccc2)c1C 65431149 RTDFOVBRQJDSEA-CQSZACIVSA-N 271.408 3.446 0 50 CGAA CCc1ccc(NC(=O)c2cnn(CC)c2C)cc1 2763675 IZMQWXYURVVOOG-UHFFFAOYSA-N 257.337 3.026 0 50 CGAA O=C(Cn1cnc(Cl)c1Cl)c1ccc(F)cc1 4105202 WUXQXVHPSPOQKM-UHFFFAOYSA-N 273.094 3.212 0 50 CGAA CC(=O)c1c[nH]c(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@@H]32)c1 230187743 JVNHZDPORAUDQG-PJODQICGSA-N 288.391 3.258 0 50 CGAA COC(=O)CCCn1ccnc1-c1ccc2ccccc2n1 71762529 HMSYASKQZGSUCV-UHFFFAOYSA-N 295.342 3.052 0 50 CGAA CCCc1nnc2sc(C[C@H]3CCc4ccccc43)nn12 71759847 UFRUNGQBLJEVCK-GFCCVEGCSA-N 298.415 3.411 0 50 CGAA O=C1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 71766901 PQSXXBSNZJLXMQ-IBGZPJMESA-N 291.394 3.482 0 50 CGAA Cc1ccc(-c2ccc(CN3CCC[C@@H](CO)C3)cc2)o1 215253960 ONJRXVDAGXTDOG-MRXNPFEDSA-N 285.387 3.459 0 50 CGAA CCC[C@H]1COCCN1Cc1ccc(F)c(C)c1 216530632 QUDPIGXVCWTKCD-AWEZNQCLSA-N 251.345 3.135 0 50 CGAA COc1cc(Oc2ccccc2)ccc1NC(C)=O 158900669 IZWDOFOWIXEASD-UHFFFAOYSA-N 257.289 3.446 0 50 CGAA Cn1cc2c(n1)CCC[C@H]2NC1CCC2(CC1)CC2 334226303 ZNUMKRCPVUBXON-CQSZACIVSA-N 259.397 3.110 0 50 CGAA NC(=O)c1ccc(Nc2ccnc3ccccc23)cc1 41055574 JATPGYFKYDQOAL-UHFFFAOYSA-N 263.300 3.077 0 50 CGAA O=C(CCc1nc2ccccc2[nH]1)N1C[C@H]2CCCC[C@H]2C1 178344941 PHHSMQOECUBQHH-OKILXGFUSA-N 297.402 3.144 0 50 CGAA NC(=S)Nc1cc(-c2ccccc2)nn1-c1ccccc1 143456918 YTMALMMTJDEKNA-UHFFFAOYSA-N 294.383 3.195 0 50 CGAA CCCN(CC1CC1)C(=O)c1c[nH]c(C(F)(F)F)c1 292313959 VSDDLTQXROATNW-UHFFFAOYSA-N 274.286 3.296 0 50 CGAA Nc1nc(C2CCCC2)ncc1-c1noc(C2CCC2)n1 293169880 YNNVFRNFLANBIH-UHFFFAOYSA-N 285.351 3.034 0 50 CGAA CN(C)C(=O)Nc1cccc(SC(F)(F)F)c1 95529411 KMXOECOLTIXIJC-UHFFFAOYSA-N 264.272 3.392 0 50 CGAA Cc1ccoc1C(=O)N1CC[C@@H](Oc2cccc(F)c2)C1 183679489 PMBNGDGIIDUCOL-CQSZACIVSA-N 289.306 3.021 0 50 CGAA CCOC(=O)c1cnc2c(Cl)ccc(Cl)c2c1O 18254721 MMRHKXWWTBNUAI-UHFFFAOYSA-N 286.114 3.424 0 50 CGAA OCCCc1cc(-c2ccc(Br)cc2)no1 95100052 CKIMRWGSKARKNA-UHFFFAOYSA-N 282.137 3.029 0 50 CGAA in-vitro Clc1ccccc1CN1CCN(c2ccccn2)CC1 207170 HLYCTDSTKHSRAB-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA CCC(CC)(CO)CN(C)c1ncc(Cl)cc1F 1529185010 HRXRFHRXBQGUCB-UHFFFAOYSA-N 274.767 3.109 0 50 CGAA O=C(Nc1ccc(F)nc1)C1C2CC3CC(C2)CC1C3 224610993 GGCZCGLYRYHJPZ-UHFFFAOYSA-N 274.339 3.232 0 50 CGAA CCC(CC)N[C@H](C)c1nnnn1C1CCCCC1 241316694 LUBOZUIOPSVKRT-LLVKDONJSA-N 265.405 3.018 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 5471692 VRKQUKQNKQRDAE-ZIAGYGMSSA-N 289.375 3.387 0 50 CGAA COc1cccc(C[C@@H]2CN(Cc3ccccc3)CCO2)c1 15072394 ZHVUHQVIGZXASH-LJQANCHMSA-N 297.398 3.139 0 50 CGAA CCC(=O)NCc1ccc(OCc2ccccc2)c(OC)c1 18160943 GZIYTGVCXHMODH-UHFFFAOYSA-N 299.370 3.300 0 50 CGAA COCCn1ccc(N[C@@H]2CCC[C@H](C(F)(F)F)C2)n1 128644446 YBCPFWSXSXCVBZ-WDEREUQCSA-N 291.317 3.063 0 50 CGAA CC1(C)C(NC(=O)N2CCC[C@@H]2c2cccnc2)C1(C)C 362216472 MLAVKMORTLXNJG-CYBMUJFWSA-N 287.407 3.363 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CC[C@@H](C)c3ccccc32)[nH]n1 162846299 LXZWUFKFNOZBQX-QMTHXVAHSA-N 269.348 3.087 0 50 CGAA Cc1cc(C)c(C(=O)NC[C@H]2CCC[C@@H](CO)C2)c(C)c1 386621222 SCXVVAUVEGVXIS-JKSUJKDBSA-N 289.419 3.140 0 50 CGAA CN(Cc1nc(-c2ccc3c(c2)CCC3)no1)C1CCC1 1875286610 XIDHSEXJGWSKSL-UHFFFAOYSA-N 283.375 3.210 0 50 CGAA Cc1ccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cc1F 1875272183 VMPFTHFPOSQKJZ-UHFFFAOYSA-N 290.729 3.093 0 50 CGAA C[C@@H]1CCN(C[C@@H]2OCC[C@@H]2F)[C@@H](c2ccco2)C1 1875405324 CVLAITPWVSNFEU-COMQUAJESA-N 267.344 3.180 0 50 CGAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccc(C3CC3)cc2)C1 888079223 MIWWEKYXFDHQLB-IAGOWNOFSA-N 297.402 3.249 0 50 CGAA Cc1cncc(CN2CCC[C@@H]2c2cccnc2)c1 334833499 IHTUWIFWNJJABX-MRXNPFEDSA-N 253.349 3.122 0 50 CGAA COc1cccc(-c2nc(-c3cccs3)no2)c1 118385 YCPYSZXBSIVBQG-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA O=c1ccn(Cc2ccco2)c2ccnc(C(F)(F)F)c12 4776404 WAGZOLOFZSUJES-UHFFFAOYSA-N 294.232 3.057 0 50 CGAA Cc1ccccc1Cn1c([C@@H](C)NC=O)nc2ccccc21 4809954 LDCGIOUSKSVKHQ-CQSZACIVSA-N 293.370 3.200 0 50 CGAA CCn1ncc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1C 2100483040 NNFASJLWFVCDBW-CQSZACIVSA-N 299.418 3.272 0 50 CGAA CC[C@@H](c1ccc(F)cc1)n1cc(COC(C)C)nn1 2325761162 BBRSMLQVEFOFQS-HNNXBMFYSA-N 277.343 3.342 0 50 CGAA COc1cc(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)nn1C 2325865815 RCDIOGSVRSYNBX-SCRDCRAPSA-N 294.395 3.046 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccccc2)cc1OC 275269 CHIHMDFYXRBSRA-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA COC(=O)c1ccc(OC(=O)c2ccccc2C)cc1 315944 KXRCGJIKPOZBHT-UHFFFAOYSA-N 270.284 3.001 0 50 CGAA CCS(=O)(=O)Nc1ccc(Nc2ccccc2)cc1 371912 ZWVYWNDTFOSHLJ-UHFFFAOYSA-N 276.361 3.192 0 50 CGAA CC[C@@](O)(C(=O)O)c1ccc(-c2ccccc2)cc1 395765 AAPDFGQKQCGQRN-INIZCTEOSA-N 256.301 3.036 0 50 CGAA Cc1cc(C)c(S(=O)(=O)Nc2cccc(C)n2)c(C)c1 870609 TWDBMAVJFNMPTA-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccccc1 1188087 YZGRTHZXYOLOHH-UHFFFAOYSA-N 281.764 3.282 0 50 CGAA O=Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 1527032 URPUCQPATNVVOP-UHFFFAOYSA-N 256.692 3.467 0 50 CGAA CN(C)C[C@@H]1CCc2c(ccc3ccccc23)C1=O 1594856 XUVNFCHKOLMOIG-ZDUSSCGKSA-N 253.345 3.147 0 50 CGAA COc1ccc(CCNCc2ccccc2C)cc1OC 2063830 SCBOPESLHFKADW-UHFFFAOYSA-N 285.387 3.345 0 50 CGAA biogenic O=C(O)Cn1c(-c2ccccc2)cc2ccccc21 3888670 RVIREVUBJAFZHA-UHFFFAOYSA-N 251.285 3.393 0 50 CGAA CC(C)Cc1ccc(-c2nc3ncccn3c2C=O)cc1 6658366 NQIJVPUPANMGGU-UHFFFAOYSA-N 279.343 3.407 0 50 CGAA CN(C(=O)N=c1cc[nH]cc1)[C@H]1CCC[C@@H]1c1ccccc1 459469866 VHKJICPMIKPRNR-SJORKVTESA-N 295.386 3.304 0 50 CGAA COc1ccc2c(Nc3ccc(C(N)=O)cc3)ccnc2c1 54202375 LTQCRZISKPECJC-UHFFFAOYSA-N 293.326 3.086 0 50 CGAA biogenic O=C(NC1CCCC1)c1cc(F)cc(Br)c1 62063985 DBBKTUWHYFNQSN-UHFFFAOYSA-N 286.144 3.261 0 50 CGAA Cn1cncc1CN1CCCCc2c(Cl)cccc21 348821658 KMBAHMUEBVHKAR-UHFFFAOYSA-N 275.783 3.416 0 50 CGAA COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1 22933029 DTQNEFOKTXXQKV-IEBWSBKVSA-N 296.414 3.278 0 50 CGAA in-vitro Cc1cc(Cl)ccc1Cc1noc(CC2(O)CCC2)n1 351106647 PZKSGCLHHXYTCW-UHFFFAOYSA-N 292.766 3.080 0 50 CGAA O[C@@H](c1ccccc1)c1c(Cl)cncc1Cl 35287588 KYCIZKAWIZEYNS-LBPRGKRZSA-N 254.116 3.470 0 50 CGAA C[C@H](NC(=O)N1Cc2ccccc2CO1)c1ccccc1 352966232 IRDDRNTZITWTMW-ZDUSSCGKSA-N 282.343 3.405 0 50 CGAA COCCCC(=O)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 252516276 REVMRPMUHJASAP-MELADBBJSA-N 254.370 3.315 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3)cc2O)cc1 215850996 DNNDGDYDKKEZIL-UHFFFAOYSA-N 266.300 3.254 0 50 CGAA COC(C)(C)C[C@H](C)NC(=O)N1CC[C@H]2CCCC[C@H]21 230162719 UUSDMPGMBLLHAU-BFHYXJOUSA-N 282.428 3.164 0 50 CGAA CC(C)C[C@@H](O)C1CCN(Cc2nccn2C(C)C)CC1 77407332 CHQJVBAYBQNFFW-MRXNPFEDSA-N 293.455 3.083 0 50 CGAA Cc1ccccc1[C@H]1C[C@@H](C)N(CCCC(=O)O)C1 151037133 VANHTFJPWGVERT-KGLIPLIRSA-N 261.365 3.038 0 50 CGAA CC(C)(C)OC(=O)n1ccc2ccc(C(=O)O)cc21 80400749 BHQXLSBHVKFYJK-UHFFFAOYSA-N 261.277 3.123 0 50 CGAA Cc1cc(C[C@H](C)N[C@H]2CCCc3ccc(O)cc32)n[nH]1 291222887 NOJQGEGIIUVAAW-GTNSWQLSSA-N 285.391 3.022 0 50 CGAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(c1ccc(F)cc1)N2 334160716 KZWGGQJZIFUNTH-BZNIZROVSA-N 291.370 3.402 0 50 CGAA CN1CCCC[C@@H]1CN1CCC(c2cccc(O)c2)CC1 244734414 NFBNIMCPDAILAX-QGZVFWFLSA-N 288.435 3.056 0 50 CGAA O=C1COc2ccc(-c3csc(CC4CC4)n3)cc2N1 181309488 YFNWOSHFQHWGST-UHFFFAOYSA-N 286.356 3.094 0 50 CGAA N#Cc1ccnc(N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)n1 296795050 OOFUFHNDTGTZOC-YEORSEQZSA-N 284.750 3.360 0 50 CGAA COc1ccc(-c2ccc(C(=O)O)cc2O)c2cccnc12 534582831 GLJOXHNLKWHQBG-UHFFFAOYSA-N 295.294 3.314 0 50 CGAA CCO[C@@H](CN1CCC=C(c2ccco2)C1)C1CC1 625418704 GCZLVWUKQLMKON-INIZCTEOSA-N 261.365 3.184 0 50 CGAA Cc1ccc(NCCCN[C@H](C)C2CCCC2)nc1 820735751 KXVRHQABXOXPBJ-CQSZACIVSA-N 261.413 3.360 0 50 CGAA Cc1cc2cc(NC(=O)C3CCOCC3)ccc2o1 827763657 GOMBXKWNIJQYER-UHFFFAOYSA-N 259.305 3.106 0 50 CGAA C[C@H]1CCCN1Cc1cccc(-c2cccnc2CO)c1 585133977 PMMGLYWSKCTJPT-AWEZNQCLSA-N 282.387 3.225 0 50 CGAA Oc1cc(-c2cc(F)ccc2OC[C@@H]2CCCO2)ccn1 1335292834 WESQQNQPRRJQFV-ZDUSSCGKSA-N 289.306 3.151 0 50 CGAA Fc1ccc(N2CC[C@@H](CNC3CCCC3)C2)cc1 67253448 CEPXMUGREYLDCQ-ZDUSSCGKSA-N 262.372 3.184 0 50 CGAA CCn1nc(C)c(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)c1C 885602991 BJTWRHUQFNPNLJ-JTQLQIEISA-N 299.374 3.096 0 50 CGAA CCOc1ccc(CN(C)[C@H](CC)c2cccnc2)cn1 952971832 VQQFBQUQAGHRCZ-MRXNPFEDSA-N 285.391 3.458 0 50 CGAA C[C@@H]1CCN(C(=O)NCCC[C@@H]2CCCCO2)C[C@@H]1C 186610600 PYLAOXYJNMIAGY-ILXRZTDVSA-N 282.428 3.023 0 50 CGAA COC[C@@H](C)CN1Cc2ccccc2C2(CCC2)C1 585084550 TYAAGMIHVMSSQQ-AWEZNQCLSA-N 259.393 3.206 0 50 CGAA CC(C)c1ccc(C(=O)Nc2cc(CO)cc(CO)c2)cc1 585128519 DLZBUWUJEYHTLR-UHFFFAOYSA-N 299.370 3.047 0 50 CGAA CC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 198375289 UQKRHXSWHKYACT-ZDUSSCGKSA-N 299.157 3.494 0 50 CGAA c1coc(-c2nc(C3(c4ccncc4)CCC3)no2)c1 656031133 AYJAEDHERDIQNB-UHFFFAOYSA-N 267.288 3.195 0 50 CGAA CCc1coc(NC(=O)c2ccc3c(c2)CCCC3=O)n1 568648525 BSGIZMKVTSGJQF-UHFFFAOYSA-N 284.315 3.008 0 50 CGAA CC1(C)CCc2nnc(CCc3ccccc3)n2C1 1616039158 WLWXXYVKJZJBAX-UHFFFAOYSA-N 255.365 3.036 0 50 CGAA CCn1ncc(NC(=O)c2cc(C)ccc2Cl)c1C 1529181921 RFZBHUWBABPUNZ-UHFFFAOYSA-N 277.755 3.426 0 50 CGAA NC(=O)N1CCCCC[C@H]1C=Cc1cccs1 1857533018 HWGJRHWNEDBUBO-NSHDSACASA-N 250.367 3.085 0 50 CGAA Clc1ccc(CNCC[C@H]2CCOC2)c2ncccc12 230165663 ZLUJLVMFUJVXQG-LBPRGKRZSA-N 290.794 3.404 0 50 CGAA CSCc1nnc2sc(-c3ccc(C)cc3)nn12 1772491452 WLOOEOPDWFFJPZ-UHFFFAOYSA-N 276.390 3.024 0 50 CGAA COC(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1 5879537 DVKHNJWYDRJVDF-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA COC(=O)c1cccc(NC(=O)Nc2ccccc2F)c1 5879582 XMOHYUBTUVDCJV-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)CCCOc1ccccc1)C2 1857680840 WCMGQLRXBSPOPV-UHFFFAOYSA-N 296.370 3.091 0 50 CGAA CCc1ccc2nc(N3C[C@H]4C[C@@H](O)C[C@H]4C3)cc(C)c2c1 1857695030 QPGAZVWOXMLUSS-MUJYYYPQSA-N 296.414 3.313 0 50 CGAA CN(C)C(=O)c1cccc(-c2cnc3cccc(F)c3c2)n1 1875245834 UAGHQRSHCZUKMX-UHFFFAOYSA-N 295.317 3.138 0 50 CGAA O=C(c1cccn1C1CC1)N1CC(Cc2ccccc2)C1 1875257978 WYFSRNMEPXLIQX-UHFFFAOYSA-N 280.371 3.138 0 50 CGAA CC(=O)c1ccccc1-c1cn(-c2ccc(F)cc2F)nn1 1875315353 QGCQKFIGOCFWTJ-UHFFFAOYSA-N 299.280 3.415 0 50 CGAA CCNC(C)(C)c1cn(CCCCc2ccccc2)nn1 1875304343 HYJKEAOFTDBSND-UHFFFAOYSA-N 286.423 3.146 0 50 CGAA CCCc1nc(CNC2Cc3ccccc3C2)cs1 65530508 VBJILSINYVQTCR-UHFFFAOYSA-N 272.417 3.353 0 50 CGAA Cc1nnc(Nc2ccccc2O)c2ccccc12 84485 YKAMQAKVOWIFEL-UHFFFAOYSA-N 251.289 3.387 0 50 CGAA COc1ccc(C(=O)c2coc3ccc(C)cc3c2=O)cc1 52328 NGHKWEZOUMNAGY-UHFFFAOYSA-N 294.306 3.341 0 50 CGAA biogenic COc1ccccc1OCc1nc2ccccc2n1C 42719 JWVLAFDECSEOAL-UHFFFAOYSA-N 268.316 3.161 0 50 CGAA COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 18056 QKNDCRMJDZLFEG-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic,in-vitro CN(C)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1 31793 QEHZRNVOTHGKIX-UHFFFAOYSA-N 283.375 3.071 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 183811 SWYVTMOAJGVUNS-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA CCC(=O)Nc1ccc2nn(-c3ccc(CC)cc3)nc2c1 317404 XZHWCIAHPTUIPY-UHFFFAOYSA-N 294.358 3.331 0 50 CGAA CC[C@](C)(NS(=O)(=O)c1ccccc1)c1ccccc1 393501 QTHOIGGNRMKDSZ-INIZCTEOSA-N 289.400 3.290 0 50 CGAA O=C(Cc1ccc(Br)cc1)N1CCCCC1 455907 BSRKEPKEXYDJQD-UHFFFAOYSA-N 282.181 3.004 0 50 CGAA COC(=O)c1ccc(OC(=O)c2cccc(Cl)c2)cc1 859451 NEFKUZSVWHENNF-UHFFFAOYSA-N 290.702 3.346 0 50 CGAA O=C(Cc1cccs1)NCCc1ccc(Cl)cc1 1053818 KXXYIGHFFXVXJZ-UHFFFAOYSA-N 279.792 3.303 0 50 CGAA COc1ccc(NC(=O)c2c(F)cccc2F)cc1OC 3241599 KOERQHRWNMYRPJ-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA C/C=C(\C)CN(C)CCc1ccc(OC)c(OC)c1 4988218 LMORBQLJLUGVQJ-AWNIVKPZSA-N 263.381 3.144 0 50 CGAA C[C@@H](NC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1 24613347 FLXXKTXGQLTHKI-CYBMUJFWSA-N 297.354 3.225 0 50 CGAA CCN1CCN(CCCOc2cccc(C(C)C)c2)CC1 20406310 LXPSERRSEVVMRH-UHFFFAOYSA-N 290.451 3.216 0 50 CGAA Cc1ccsc1-c1nccn1CCCn1ccnc1 67872582 WHQDWRZVUSLXAQ-UHFFFAOYSA-N 272.377 3.207 0 50 CGAA NC(=O)c1cccc(-n2ccnc2C2CCCCC2)c1 67694681 GTADJAAPOJUGKI-UHFFFAOYSA-N 269.348 3.019 0 50 CGAA COC(=O)c1sccc1OCc1ccc(C)cc1 169868 SBCZDOVUDWGMEG-UHFFFAOYSA-N 262.330 3.422 0 50 CGAA Cc1cc(C)cc(C(=O)c2ccccc2C(=O)O)c1 225424 HZUPBXJFCOWJFZ-UHFFFAOYSA-N 254.285 3.233 0 50 CGAA biogenic OC(c1ccccc1)(c1ccccc1)[C@H]1CCCCN1 403682 XSWHNYGMWWVAIE-QGZVFWFLSA-N 267.372 3.065 0 50 CGAA biogenic,world O=C(OCc1cnc(Cl)s1)c1cccs1 1392596 SLOVHABFUVTLKS-UHFFFAOYSA-N 259.739 3.215 0 50 CGAA COc1ccc(C(=O)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 1389511 ZYXKLDXGJJGQJL-LSDHHAIUSA-N 296.322 3.410 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1CNCc1cccc2cnccc12 328640938 XQQURDVTSJGSTL-SJLPKXTDSA-N 284.403 3.386 0 50 CGAA Cc1ncccc1C(=O)N1c2ccccc2CC[C@H]1C 151288887 SPJSJUOOTIDKFP-GFCCVEGCSA-N 266.344 3.372 0 50 CGAA C[C@H]1c2ccccc2CCN1c1nc(C(=N)O)cs1 335077766 WWCRQSUTJHYBSZ-VIFPVBQESA-N 273.361 3.150 0 50 CGAA Cc1ccc(CC(=O)N(C)c2ccc(Cl)cc2F)cn1 335880389 DTEMKRVFDBCAND-UHFFFAOYSA-N 292.741 3.388 0 50 CGAA C[C@@H](c1nccs1)N(C)Cc1cc(C(C)(C)C)n[nH]1 215675938 IGRXONCQUYUPHS-JTQLQIEISA-N 278.425 3.357 0 50 CGAA COc1cc(N2CCC[C@@H](C(F)(F)F)C2)ccc1N 85652833 XWGVLBDFDVABDF-SECBINFHSA-N 274.286 3.056 0 50 CGAA C[C@@H](O)c1nc2ccc(-c3cccc4c3OCC4)cc2[nH]1 426684557 SSPFPCARZDHQPD-SNVBAGLBSA-N 280.327 3.218 0 50 CGAA CC1(C)CN(Cc2cncs2)Cc2ccccc2O1 290241216 UTAIPRGHCNKOGR-UHFFFAOYSA-N 274.389 3.316 0 50 CGAA Cc1ccc(-c2ccc([C@H](C)N3CCOCC3)cc2)cn1 96164755 TXXDRDZHUUCFDD-HNNXBMFYSA-N 282.387 3.450 0 50 CGAA Cc1nnc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)s1 334482201 WHRNHVDLBGRHBF-AWEZNQCLSA-N 287.432 3.472 0 50 CGAA Cc1cccc(C(=O)N2CCC(c3cnc[nH]3)CC2)c1C 336521609 XLSMQVZTVPMDKK-UHFFFAOYSA-N 283.375 3.046 0 50 CGAA CC[C@@H](NC(=O)Nc1ccccn1)c1ccccc1 149959747 ZEHCPNFORGKKOV-CYBMUJFWSA-N 255.321 3.354 0 50 CGAA OCC[C@H]1CCCN1Cc1ccc(-c2ccco2)cc1 97776163 KKAZJJUPKDBUNP-MRXNPFEDSA-N 271.360 3.293 0 50 CGAA Cc1cccc([C@H]2CCCN(c3cccc(C(=O)O)n3)C2)c1 95525797 QODVHESAMUUUCU-HNNXBMFYSA-N 296.370 3.472 0 50 CGAA CC[C@@H](c1ccccc1)N(CC)C(=O)c1cnn2c1CCC2 294833060 XOUHAQIKGCQFHK-INIZCTEOSA-N 297.402 3.443 0 50 CGAA Cc1cc([C@H]2CCCCN2Cc2noc(C(C)C)n2)no1 243892975 AMYNLWMJLMZXME-CYBMUJFWSA-N 290.367 3.217 0 50 CGAA Cc1nnc([C@H](C)NC[C@@H]2[C@@H](c3ccccc3)C2(F)F)o1 1334781267 UWCVZXZWNWFWPQ-ZWKOPEQDSA-N 293.317 3.078 0 50 CGAA COC[C@@H](C)N(Cc1cccc(F)c1)C(=O)C1CC=CC1 952987707 MSALPXYPLRTIIB-CYBMUJFWSA-N 291.366 3.155 0 50 CGAA Cc1cc(C)c(C(=O)N2CCCCC[C@H]2c2ncon2)o1 170088162 IUXIHWMNUHDUMH-LBPRGKRZSA-N 289.335 3.037 0 50 CGAA CN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CCCC[C@@H]1O 72115920 GTRNCAUWVKPZCA-OLZOCXBDSA-N 282.771 3.107 0 50 CGAA CCO[P@@](C)(=O)CC[C@H](C)NCCc1ccncc1C 583651235 JFBZDNNDPASLQZ-VBKZILBWSA-N 298.367 3.245 0 50 CGAA O=C(Nc1c(Cl)ccc2ccncc12)[C@H]1CCCO1 585124452 DPNOKJZICYSNDV-GFCCVEGCSA-N 276.723 3.006 0 50 CGAA CC[C@@H](NCc1ccccc1-n1ccnc1)C1CSC1 1616039352 XTSDCFCDBLWMNG-OAHLLOKOSA-N 287.432 3.104 0 50 CGAA Clc1cccc(-c2noc(CN3C[C@H]4CC[C@H]3C4)n2)c1 101981395 OLQDJFCKWGGLDW-GWCFXTLKSA-N 289.766 3.374 0 50 CGAA O=C(O)c1cnc(NCCCC[C@@H]2CCCO2)c(Cl)c1 1506405713 GXAHDNUNNUPATE-LLVKDONJSA-N 298.770 3.194 0 50 CGAA CCc1noc(NC(=O)CCc2cccc(OC)c2)c1C 1529113255 DBZYLCCSXJNRAB-UHFFFAOYSA-N 288.347 3.125 0 50 CGAA CC[C@H](C)[C@@H](C)C(=O)N1CCC(F)(C2CC2)CC1 929083337 FCUHZBOBTKUUQR-NWDGAFQWSA-N 255.377 3.409 0 50 CGAA CCOC(=O)c1cc(-c2ccc(OC)cc2Cl)on1 584631978 GFDLCIYNVQWZMU-UHFFFAOYSA-N 281.695 3.180 0 50 CGAA CC(=O)Nc1cccc(OCCOc2ccccc2)c1 5461589 UTXQAURVHZIQAY-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA C[S@](=O)C[C@H](Nc1ccccc1)c1ccccc1 5487834 BFNJUDKCBAHQCU-MAUKXSAKSA-N 259.374 3.218 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2ncc(C)s2)c(C)c1 13331331 LCJRLYIHEAZHLO-LBPRGKRZSA-N 290.388 3.474 0 50 CGAA c1cc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)ccn1 1857684861 HYQUMPPFCHQFFG-DLBZAZTESA-N 296.418 3.210 0 50 CGAA Clc1ccccc1Cn1ncnc1[C@H]1C[C@@H]2CC[C@H]1O2 1857712907 OAEDNEFGIGXDII-SGMGOOAPSA-N 289.766 3.015 0 50 CGAA Cc1cccc(-c2nccn2C[C@H]2CC[C@H](CO)CC2)n1 1857728106 NWPBUYJRXMITER-SHTZXODSSA-N 285.391 3.052 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(C)nc1N 1875251246 SNGFQCRTVBNSCE-UHFFFAOYSA-N 265.316 3.196 0 50 CGAA C1=C(c2nc(N3CCCC3)cc3ccccc23)COC1 1239480570 IWVJUGPUAOTWJF-UHFFFAOYSA-N 266.344 3.249 0 50 CGAA Cc1nnc([C@H](C)N2CCC[C@H](c3ccncc3)CC2)o1 952880996 FQVWIEFJHLWHIE-JSGCOSHPSA-N 286.379 3.104 0 50 CGAA CC(C)C[C@H](C)c1nc(-c2ncc[nH]2)nn1CC1CC1 1875340596 JRRRSGHGECWZOX-NSHDSACASA-N 273.384 3.228 0 50 CGAA Cc1nc2ccccc2cc1NC(=O)[C@]1(C)C[C@H]2CC[C@H]1O2 886036579 XYPIELONHWRTKA-MZMPZRCHSA-N 296.370 3.439 0 50 CGAA C[C@H](NC[C@H](O)C(F)(F)F)c1cc2ccccc2o1 151234479 JGNTWLNSFUWWTM-UFBFGSQYSA-N 273.254 3.007 0 50 CGAA Brc1ccc(-c2nnc3n2CCCC3)s1 258267042 NBMGPHJVKPWECM-UHFFFAOYSA-N 284.182 3.105 0 50 CGAA C[C@@H]1CC[C@@H](CC(=O)Nc2n[nH]cc2-c2ccccc2)OC1 2325799405 URYOALGNXSEPRF-OCCSQVGLSA-N 299.374 3.220 0 50 CGAA OCCCCN[C@H]1CCC[C@H]1c1cccc(Cl)c1 2325840619 IUQHWNGGTTVKNJ-GJZGRUSLSA-N 267.800 3.338 0 50 CGAA C[C@H]1CCCCN1C(=O)Cc1ccc(Br)cc1 30699 KSSKTZIKSIFQCG-NSHDSACASA-N 296.208 3.393 0 50 CGAA COc1cc(C=O)ccc1OC(=O)c1ccc(Cl)cc1 62188 TUSSATZPNQQXSX-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA biogenic Cc1cc(C)nc(Nc2ncc(O)n2-c2ccccc2C)n1 69211 YVQOBJGKTWRKQT-UHFFFAOYSA-N 295.346 3.037 0 50 CGAA COc1ccc(NC(=O)c2c(N)sc3c2CCC3)cc1 71531 BDNAYJJPTCRZFM-UHFFFAOYSA-N 288.372 3.080 0 50 CGAA Cc1c(C)n(C[C@H](O)CNCc2ccco2)c2ccccc12 86824 ATYFJNBTKOAQSM-OAHLLOKOSA-N 298.386 3.002 0 50 CGAA CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1 102288 SQELFMOZMHVIGU-UHFFFAOYSA-N 282.368 3.416 0 50 CGAA COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1 208106 QZZLKYIXAJGCOH-UHFFFAOYSA-N 298.367 3.080 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1cccs1 241741 GVRDQKQXGNHEDR-UHFFFAOYSA-N 267.375 3.111 0 50 CGAA S=C(Nc1ccc2nsnc2c1)N1CCCCCC1 270080 XRMAAVNEDRGJKQ-UHFFFAOYSA-N 292.433 3.264 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)O 308390 HBLFJQTWODVYNC-NEPJUHHUSA-N 293.750 3.167 0 50 CGAA COc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1 472115 DVICBDFVIAXHRP-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA CC(=O)c1ccc(NC(=S)N2CCCCCC2)cc1 610441 XLOKFIIJTYUXGR-UHFFFAOYSA-N 276.405 3.462 0 50 CGAA CC(=O)[C@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2551142 PMICNKBWQJSMMB-NSHDSACASA-N 286.327 3.028 0 50 CGAA biogenic C[C@@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1 2872857 KDMQAYRVSQFFGZ-MRVPVSSYSA-N 273.710 3.490 0 50 CGAA Sc1nnc(COc2ccc3ccccc3c2)o1 6557817 UVLSZYZSGRAHRS-UHFFFAOYSA-N 258.302 3.091 0 50 CGAA FC(F)(F)c1ccc(N2CC[C@@H](CN3CCCC3)C2)nc1 225589848 UTJOJGVUVOBKAE-LBPRGKRZSA-N 299.340 3.023 0 50 CGAA CC(C)N1CN(Cc2ccco2)c2nc3ccccc3n2C1 9421259 FPBQRMKQRSWSSM-UHFFFAOYSA-N 296.374 3.275 0 50 CGAA CN(C)C(=O)c1ccc(OCCc2ccccc2)cc1 20117194 ORTMZACZLFCBQV-UHFFFAOYSA-N 269.344 3.010 0 50 CGAA C[C@@H](OC(=O)c1ccccc1-n1cccn1)c1cccnc1 113476855 CUDQJUNQICFSKT-CYBMUJFWSA-N 293.326 3.185 0 50 CGAA Cn1cc(CN2CCC(Cc3ccc(F)cc3)CC2)cn1 20586425 DNXNQCNXOCNLPQ-UHFFFAOYSA-N 287.382 3.014 0 50 CGAA CCn1nnc(NCc2ccc(-c3ccccc3C)cc2)n1 20167377 XNVGHLAXOSFQGV-UHFFFAOYSA-N 293.374 3.281 0 50 CGAA CCn1nccc1C(=O)Nc1ccccc1C(C)C 2764836 WTQYCLWCAYZSCZ-UHFFFAOYSA-N 257.337 3.279 0 50 CGAA O=C1c2ccccc2[C@@H]2SC[C@@H](O)c3ccccc3CN12 4109889 AFHOTOVPJJKGHY-WBVHZDCISA-N 297.379 3.121 0 50 CGAA COC(=O)c1cc(-c2ccccc2F)nc2onc(C)c12 6936711 IYTBSSRZXQMPJC-UHFFFAOYSA-N 286.262 3.124 0 50 CGAA CC(C)[C@@H]1N(C(=O)CCc2cncc(F)c2)CC12CCC2 359183705 QNPMEDMGROQXGV-INIZCTEOSA-N 290.382 3.190 0 50 CGAA COc1cc(F)c(Br)cc1Br 38537932 WUWJMNYYKSURFP-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA in-vitro Clc1ccccc1OC1CCN(Cc2ncc[nH]2)CC1 72147070 QGQLNQKIOLYPQB-UHFFFAOYSA-N 291.782 3.107 0 50 CGAA Cc1ccc(NCc2ccc3[nH]c(C)c(C)c3c2)nn1 71775778 SOAYQQABJCCRMM-UHFFFAOYSA-N 266.348 3.495 0 50 CGAA Cc1ccc(C)c([C@H]2CN(C(=O)c3ccc[nH]3)[C@H](C)CO2)c1 172728470 BARCIESRBNGYIN-RHSMWYFYSA-N 298.386 3.234 0 50 CGAA C[C@H](c1ccc(-c2cnn(CCO)c2)cc1)N1CCCCC1 426471286 AQYCKNOSFVTSAE-OAHLLOKOSA-N 299.418 3.089 0 50 CGAA CC[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1 225604303 BLMUMULYRLAEEP-ZNMIVQPWSA-N 289.375 3.145 0 50 CGAA COc1cc(N2CCC[C@H](C(F)(F)F)C2)ccc1N 85652831 XWGVLBDFDVABDF-VIFPVBQESA-N 274.286 3.056 0 50 CGAA CC[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1F 147882730 SRJHUEXDSGNAHX-PXAZEXFGSA-N 257.374 3.329 0 50 CGAA Cc1cccc2cc(-c3cnn4cccnc34)cnc12 426621829 WCWFKGCXIBTCCO-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA Cc1nc(CCNc2cc(C3CC3)ncn2)sc1Cl 91819482 DKPBCHOVZJMOAU-UHFFFAOYSA-N 294.811 3.427 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 241081937 YSWDCCWQIZKOSC-XREYTECCSA-N 286.463 3.005 0 50 CGAA O=C(NCCC1CC(F)(F)C1)c1ccnc2ccccc12 457196686 AVUBAKAJFYWQRE-UHFFFAOYSA-N 290.313 3.400 0 50 CGAA COc1ncc(CN2CCC[C@H](c3ccccc3)CC2)cn1 824852110 VEHXLMSEXHDSHV-KRWDZBQOSA-N 297.402 3.255 0 50 CGAA CCCN(Cc1ccccc1C)C(=O)NC(C)(C)COC 584893777 IEYWYDSAJPCAET-UHFFFAOYSA-N 292.423 3.342 0 50 CGAA CCCCc1ncc(CN2CC[C@H](Oc3ccccc3)C2)[nH]1 670463586 RYSVSTCCVAFRLK-KRWDZBQOSA-N 299.418 3.406 0 50 CGAA CCN(CC)[C@H]1CCN(c2cc(C)nc3ccccc23)C1 301451760 GBUPIZJVXYQKKJ-HNNXBMFYSA-N 283.419 3.464 0 50 CGAA CC(C)(F)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1 170591699 CBZHIDQUIGSOFM-NEPJUHHUSA-N 285.746 3.034 0 50 CGAA COCCn1cc(-c2ccc3c(c2)CCCC3)cn1 665226771 OAUMXCRQWWFADG-UHFFFAOYSA-N 256.349 3.075 0 50 CGAA C[C@H](CN1CCCCCC1)NCc1nc2ccccc2o1 1506406460 IYHLDTIGRNHIIO-CQSZACIVSA-N 287.407 3.182 0 50 CGAA COc1c(N)ccnc1-c1ccc2sc(C)nc2c1 1875247394 LIAFGVBQLAEMGE-UHFFFAOYSA-N 271.345 3.258 0 50 CGAA CCOC(=O)c1csc(-c2ccccc2F)n1 4842474 AMNMXIMEGAQNCZ-UHFFFAOYSA-N 251.282 3.126 0 50 CGAA in-vitro COC(C)(C)[C@H]1CCCN1C(=O)OCc1ccccc1 1772575847 URDUQSWXJSKYIG-CQSZACIVSA-N 277.364 3.213 0 50 CGAA C[C@H]1CCCC[C@@H]1NC(=O)CSc1ccccc1 5042062 LMSGKELMNVKNEK-JSGCOSHPSA-N 263.406 3.474 0 50 CGAA CCOC(=O)c1cc2c(s1)-c1ccccc1OC2 12796045 SRXCCMRRIJASIW-UHFFFAOYSA-N 260.314 3.484 0 50 CGAA CC(C)c1ccc(-n2ncnc2[C@H]2C[C@@H]3CC[C@H]2O3)cc1 1857718394 HPEMYKBHCNRTPM-HRCADAONSA-N 283.375 3.426 0 50 CGAA CCc1nc(C(=O)N2CC3(CCCC3)[C@@H]2C(C)C)co1 334767811 YTSRACYZYXDFQI-AWEZNQCLSA-N 276.380 3.278 0 50 CGAA C[C@@H]1C[C@@H](C(=O)N[C@H](C)c2nccn2C)CC(C)(C)C1 585113891 PUAGTKCRSDKEQC-JHJVBQTASA-N 277.412 3.060 0 50 CGAA O=C(N[C@@H](c1ncccn1)C1CC1)c1sccc1C1CC1 906234678 WVNWFPZYGKQWTF-CYBMUJFWSA-N 299.399 3.297 0 50 CGAA CC(C)c1nn(C)cc1-c1ccc2c(O)nccc2c1 844229498 JOLVUNSOBDFFNE-UHFFFAOYSA-N 267.332 3.464 0 50 CGAA CN(Cc1ccccn1)C(=O)[C@H]1CC[C@@H](n2cccc2)CC1 1875274141 MZDFFRBIAKJILK-WOVMCDHWSA-N 297.402 3.273 0 50 CGAA O=C(c1cc2sccc2[nH]1)N1CC[C@H](C2CCC2)C1 1875266007 ZVFDIFWPTZQSGQ-NSHDSACASA-N 274.389 3.492 0 50 CGAA O=C1N[C@@H]2CCC[C@H]2C1(c1ccccc1)c1ccccc1 1875321186 XNJQEWOCUDDVCL-IAGOWNOFSA-N 277.367 3.271 0 50 CGAA Cc1ncsc1CCN(C)C[C@H]1CC=CCC1 72408953 PPAFZPNMKOXHTD-ZDUSSCGKSA-N 250.411 3.282 0 50 CGAA Clc1c(/C=C/c2cnccn2)cnn1-c1ccccc1 2325855606 HVBCSCTULUMSIJ-VOTSOKGWSA-N 282.734 3.486 0 50 CGAA CCn1ccn(Cc2ccc(C3CCCC3)cc2)c1=O 2325864410 NRKFUAFXRLMCRI-UHFFFAOYSA-N 270.376 3.376 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1 208497 VOGCNQLBDQVMQQ-IRXDYDNUSA-N 294.354 3.387 0 50 CGAA O=C1NC=C(c2ccccc2)[C@@H](c2ccccc2)N1 210892 SYTSCVJEDOETFD-OAHLLOKOSA-N 250.301 3.082 0 50 CGAA O=c1oc2ccccc2c2c1nnn2C1CCCCC1 315190 LPUSWNFVFMXECD-UHFFFAOYSA-N 269.304 3.043 0 50 CGAA Cc1c(C)n(C[C@@H](O)CN2CCCCC2)c2ccccc12 330565 OVTVITATUYGACO-INIZCTEOSA-N 286.419 3.105 0 50 CGAA O=S(=O)(NC1CCCCC1)c1ccc(Cl)s1 470948 OLEHGLINTKFQMI-UHFFFAOYSA-N 279.814 3.013 0 50 CGAA Cc1cc2nc([C@H](O)c3ccccc3)[nH]c2cc1C 2036325 MDVKVEBZWYRRMZ-OAHLLOKOSA-N 252.317 3.261 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)NCc2ccco2)ccc1Cl 4841306 LRGQHALEXAKJLG-NSHDSACASA-N 293.750 3.325 0 50 CGAA COc1ccc(CCN[C@H]2CCc3ccccc3C2)cc1 4989421 UIAIHSBNAKWFOI-SFHVURJKSA-N 281.399 3.385 0 50 CGAA O=C(N1[C@@H](c2ccc[nH]2)CC[C@@H]1c1ccc[nH]1)C(F)(F)F 6452935 ARCCDGSEIZVBJE-VXGBXAGGSA-N 297.280 3.310 0 50 CGAA COc1ccc(NC(=O)N2CCc3ccccc32)c(OC)c1 6731859 UKSLGMCKGTXLBC-UHFFFAOYSA-N 298.342 3.298 0 50 CGAA CSc1ccccc1C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101468579 WFGRRPSABSJVEO-GVXVVHGQSA-N 261.390 3.327 0 50 CGAA Cc1cc(C)c2nc(C)c(CN3CCCC3)c(O)c2c1 8713989 SWMBWZLGSSKQEN-UHFFFAOYSA-N 270.376 3.461 0 50 CGAA Cc1nc(CN(C)C(=O)c2ccc3[nH]ccc3c2)cs1 107573233 QMLZKOFVYSHTQC-UHFFFAOYSA-N 285.372 3.205 0 50 CGAA CC(C)(C)C(=O)NCCSCc1ccccc1 60933696 JWCKDTZNJCBEGC-UHFFFAOYSA-N 251.395 3.082 0 50 CGAA CCC[C@]1(C(=O)OC)CCCCN1C(=O)OC(C)(C)C 66324395 ACCSOWWLGHVVHE-OAHLLOKOSA-N 285.384 3.119 0 50 CGAA CCN1CCN([C@H](C)CC(C)(C)c2ccc(C)o2)CC1 22027585 ROCCUVNYKXFECJ-CQSZACIVSA-N 278.440 3.282 0 50 CGAA COc1cc(-c2ccc(Cl)cc2Cl)ncn1 65432505 JNZKYGMBDJGJQZ-UHFFFAOYSA-N 255.104 3.459 0 50 CGAA C1CCc2[nH]c([C@@H]3CCCN3C3CCCC3)nc2C1 328631376 KLXHARXTAMLQEL-HNNXBMFYSA-N 259.397 3.368 0 50 CGAA O=C(Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1 34400715 VESFOLPZKSYIDW-UHFFFAOYSA-N 287.702 3.131 0 50 CGAA O=C(OCc1cnc(Cl)s1)c1c(F)cccc1F 1390066 ZEUBDCIAHZJXPD-UHFFFAOYSA-N 289.690 3.432 0 50 CGAA CCOc1cccc(CN(C)CC[C@@H]2CCCCO2)c1 216327392 WSZMIXQAOXDFKC-INIZCTEOSA-N 277.408 3.476 0 50 CGAA CCOc1ccc(NS(=O)(=O)c2ccc(C)o2)c(C)c1 358553488 FYTNLOKVJHTJJJ-UHFFFAOYSA-N 295.360 3.096 0 50 CGAA CC(C)Oc1ccc([C@@H]2CCC[C@H]2NCC(=N)O)cc1 328588588 JKDZYZIJBQNIIF-LSDHHAIUSA-N 276.380 3.235 0 50 CGAA CC[C@@H]1C[C@@H](C)CN1C(=O)/C=C/c1ccc(C(=O)O)cc1 328595543 XXVOZGXVAKCIAH-OHEJIBKASA-N 287.359 3.045 0 50 CGAA CNC[C@H]1CCCN(c2ccnc3ccc(Cl)cc23)C1 335604726 QDPCSKPALCQNHG-GFCCVEGCSA-N 289.810 3.324 0 50 CGAA C[C@H](N[C@@H](C)[C@H]1CCCO1)c1ncc(C(C)(C)C)o1 239722486 CCWKOWRGEQUGTL-SDDRHHMPSA-N 266.385 3.190 0 50 CGAA FC(F)(F)c1cc(N2CCC[C@]3(CCOC3)C2)ccn1 334617943 DSVFLZJKFFHYEX-ZDUSSCGKSA-N 286.297 3.107 0 50 CGAA FC(F)(F)c1cc(N2CCC[C@@]3(CCOC3)C2)ccn1 334617941 DSVFLZJKFFHYEX-CYBMUJFWSA-N 286.297 3.107 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2[C@H]2CCCO2)ccc1Cl 284614084 IQQYTAHYKLZTSA-LSDHHAIUSA-N 293.794 3.432 0 50 CGAA COCC(=O)Nc1c(C)cc(Cl)c2ccccc12 241795549 SABQIZHBPGYCTF-UHFFFAOYSA-N 263.724 3.387 0 50 CGAA COc1cccc(-c2noc(-c3ccc(O)cc3F)n2)c1 132006754 ADVDFNHSPSHOKX-UHFFFAOYSA-N 286.262 3.257 0 50 CGAA O=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1Cc1cc2ccccc2o1 229242330 MPOFFWHVGXCUMX-XPKDYRNWSA-N 285.343 3.118 0 50 CGAA COC(=O)c1cc2c(Cl)cc(Br)cc2[nH]1 161044743 RSAYXTXXAVDLCD-UHFFFAOYSA-N 288.528 3.370 0 50 CGAA O=C(O)[C@H](F)CN(Cc1ccccc1)Cc1ccccc1 142132323 AOTXCKTZBUSXFK-MRXNPFEDSA-N 287.334 3.112 0 50 CGAA COC(=O)Cc1ccc(-c2ccc(OC)cc2)cc1 97757371 FHAZDDUOWVIGFY-UHFFFAOYSA-N 256.301 3.078 0 50 CGAA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccccc12 146065222 ILZIKKYERYJBJZ-WXRFYESLSA-N 293.414 3.131 0 50 CGAA CN(Cc1ccc(-c2ccco2)cc1)C[C@@H]1CCCNC1 97758026 QVIOAPXMCFYKEQ-MRXNPFEDSA-N 284.403 3.378 0 50 CGAA C[C@]1(c2ccccc2)CCCN(c2nc(CO)cs2)C1 95355198 GXPXTZQBWSGYFE-INIZCTEOSA-N 288.416 3.194 0 50 CGAA CCCCc1nnc(NCc2ccn(-c3ccccc3)n2)o1 181661140 BLLZHTBWCCPZFN-UHFFFAOYSA-N 297.362 3.210 0 50 CGAA c1cc2cc(CN(CCc3cn[nH]c3)C3CC3)ccc2[nH]1 244763992 OZGIXYUNZGRCPD-UHFFFAOYSA-N 280.375 3.098 0 50 CGAA Cc1nocc1[C@H](C)NC[C@@H](c1ccco1)N1CCCC1 585134612 BVZVQLBBEINCOC-WFASDCNBSA-N 289.379 3.064 0 50 CGAA Cc1cccc(OC[C@@H]2CCCN(Cc3cc[nH]n3)C2)c1 670454398 FWAMQVPHJDYCKW-OAHLLOKOSA-N 285.391 3.009 0 50 CGAA CC(C)n1ccnc1C(=O)N1CCC[C@@H]1C1CCCC1 1597070686 MUOIOVSVERDNFH-CQSZACIVSA-N 275.396 3.259 0 50 CGAA c1ccc([C@H]2CCCN(c3ncnc4ccccc34)C2)nc1 664125633 KQJBWZLIIHYWSB-AWEZNQCLSA-N 290.370 3.409 0 50 CGAA C[C@@H]1CN(Cc2ccccc2)C[C@@H](C)C1NCCCF 170605245 AXQQFKGITZRPCL-HUUCEWRRSA-N 278.415 3.092 0 50 CGAA Cc1cc(F)c(CC(=O)OCc2nc(C)c(C)o2)cc1F 585086966 QTGNWTYIZJGZFB-UHFFFAOYSA-N 295.285 3.164 0 50 CGAA COc1nc2ccccc2cc1-c1ccncc1F 1875251010 QBXQUDBBTIRTDZ-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA C[C@H](c1ccccc1)n1c(S)nnc1-c1ccncc1 2485056 PHFZUAFDRUJDIE-LLVKDONJSA-N 282.372 3.238 0 50 CGAA CCN(C[C@@H]1CCCCO1)c1noc(-c2ccccc2)n1 1529167888 SFSUZTFKIBQIIX-AWEZNQCLSA-N 287.363 3.132 0 50 CGAA Cc1csc2c(N[C@@H]3CCN4CCCC[C@H]34)ncnc12 225495214 ZBJJKDBAYXJICJ-VXGBXAGGSA-N 288.420 3.038 0 50 CGAA CC[C@H](C)c1ccc(OCCNCCCOC)cc1 3000476 HXRCCKYLNBUNHL-AWEZNQCLSA-N 265.397 3.205 0 50 CGAA C[C@H]1CC(=O)c2cnc(Nc3ccc(F)cc3)nc2C1 17251999 RNPRKYWGEVJQMP-SECBINFHSA-N 271.295 3.124 0 50 CGAA O=C(Oc1ccc2nc(-c3ccccn3)oc2c1)C1CC1 169853854 IYAACCLFFDLOHF-UHFFFAOYSA-N 280.283 3.205 0 50 CGAA Cc1cc(-c2cncc(O)c2)c2cc3c(cc2n1)OCO3 1857719507 OEJDRIPYFOGKCE-UHFFFAOYSA-N 280.283 3.040 0 50 CGAA C[C@H](NCc1cnon1)c1cc(Cl)cc(Cl)c1F 932568726 YLLYYHRQCUNBSJ-LURJTMIESA-N 290.125 3.366 0 50 CGAA Cc1ccc2[nH]cc(CCNC(=O)N[C@H]3C=CCC3)c2c1 1121981342 RYRSSEIQMKHWND-AWEZNQCLSA-N 283.375 3.037 0 50 CGAA O=C(Nc1cccc(Cl)c1)N1CC[C@H](c2cc[nH]n2)C1 1875282864 WBYDIXQPXHSTKO-JTQLQIEISA-N 290.754 3.085 0 50 CGAA C[C@H]1C[C@H]1N1CCN(C[C@@H]2CCc3ccccc32)C[C@@H](C)C1 1875391840 JVBMEZPWPOTBIT-NDUPCHFUSA-N 298.474 3.379 0 50 CGAA C=CC(=O)N(Cc1ccc2c(c1)COCC2)[C@H]1CC[C@@H](C)C1 1875382959 ZDZIIQDAFHXQQB-KDOFPFPSSA-N 299.414 3.463 0 50 CGAA COc1ccc([C@@]23CCC(=O)N2Cc2ccccc2N3)cc1 9937108 WTFABAAEYIMFOO-GOSISDBHSA-N 294.354 3.096 0 50 CGAA C=Cc1ccc(OC(=O)c2ccc(CN)cc2)cc1F 2325899793 XQALJYQQXOPEIK-UHFFFAOYSA-N 271.291 3.147 0 50 CGAA C[C@@H]1Oc2ccccc2O[C@@]1(O)c1ccc2ccccc2n1 44223 ULCJRBJBKONOJK-KPZWWZAWSA-N 293.322 3.240 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 98355 XMIMHZQWVURPHM-NEPJUHHUSA-N 293.750 3.254 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc2c(c1)OCCO2 147042 JULFEJFFROEZHD-UHFFFAOYSA-N 270.288 3.102 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2C)cc1C 309341 BKGAMWOSSVQFFJ-CQSZACIVSA-N 281.421 3.175 0 50 CGAA CC1(C)C(=O)O[C@@H](c2ccccc2)C2(CCCC2)C1=O 466749 PFJFHUNWZFIBTH-ZDUSSCGKSA-N 272.344 3.440 0 50 CGAA CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O 526034 LSPQIFQBLHSSEU-UHFFFAOYSA-N 274.316 3.022 0 50 CGAA CCn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21 1927070 NKPLLWZYATVXML-UHFFFAOYSA-N 297.333 3.125 0 50 CGAA Cc1cccc(OCCCn2c(=O)oc3ccccc32)c1 2709952 GNXWZPLFZLNPGO-UHFFFAOYSA-N 283.327 3.372 0 50 CGAA Fc1ccc(OCCOc2ccc(F)cc2)cc1 2826702 JIIURAJPMSQZGS-UHFFFAOYSA-N 250.244 3.423 0 50 CGAA COc1ccccc1CC(=O)Nc1cc(F)ccc1C 3566253 PDHZQPILKSCIAM-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA CCSc1ccc(C(=O)CCCC(=O)O)cc1 4255840 BAKSLYALYCNKAV-UHFFFAOYSA-N 252.335 3.236 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2c(Cl)cnn2C)cc1C 6699048 IVNDNSPHGFMPLI-NSHDSACASA-N 291.782 3.181 0 50 CGAA CC[C@H](C)N(Cc1cnc(OC)nc1)Cc1ccsc1 55183288 RPZQFOHPTQOLQX-LBPRGKRZSA-N 291.420 3.347 0 50 CGAA COC(=O)c1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1 115710227 LFNXGVQOIUBOOG-SNVBAGLBSA-N 279.336 3.059 0 50 CGAA COc1ccc(CN2C[C@H](C)O[C@H](C)C2)c2ccccc12 23281456 GCANELQTSDSUOB-OKILXGFUSA-N 285.387 3.458 0 50 CGAA Cn1c(-c2ccc(Sc3ncn[nH]3)o2)nc2ccccc21 67819964 YVMHINVKYATQRS-UHFFFAOYSA-N 297.343 3.103 0 50 CGAA O=C(Cc1ccccc1F)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 247874490 SIIBRWNMNXBZEI-LFYQSXPISA-N 287.378 3.309 0 50 CGAA CC(C)(C)c1ccc(OC(N)=O)c(Br)c1 22341330 XRGLWRQXOUFYEH-UHFFFAOYSA-N 272.142 3.204 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC1=CCCCC1 251024208 FNUDMAVJUJVWOB-KFWWJZLASA-N 291.391 3.121 0 50 CGAA Cc1ccc2oc(-c3ccccc3)c(C(=O)O)c(=O)c2c1 1391222 FQLCJTVZCZHMIT-UHFFFAOYSA-N 280.279 3.467 0 50 CGAA c1ccc2c(c1)CON(c1nc3ccccc3o1)C2 367934062 FKLGZDPNCTXQIF-UHFFFAOYSA-N 252.273 3.280 0 50 CGAA COCc1nc2cc(C[C@@H]3CCCCO3)ccc2o1 77489732 OMLMDYCBPNAXLC-LBPRGKRZSA-N 261.321 3.086 0 50 CGAA CC(C)c1cc(C(=O)N2CC(c3ccccc3F)C2)on1 335719193 GTHXZCCRVBLNKF-UHFFFAOYSA-N 288.322 3.177 0 50 CGAA c1cnn(Cc2ccc(CN3CCCCCC3)cc2)c1 223076340 LFZLXOJUJNMWSR-UHFFFAOYSA-N 269.392 3.307 0 50 CGAA NC(=O)c1cc(-c2cc(F)cc3cccnc23)cs1 426422051 VUYNPACONCDBMP-UHFFFAOYSA-N 272.304 3.201 0 50 CGAA CCC[C@H](c1cccs1)n1cc(-c2cncnc2)nn1 95354909 GWJKRFWJDMNEFL-CYBMUJFWSA-N 285.376 3.186 0 50 CGAA C[C@H](C(N)=O)n1cc(-c2cccc(-c3ccccc3)c2)cn1 96163843 JWLRIAUCLPGKTE-CYBMUJFWSA-N 291.354 3.263 0 50 CGAA CC(C)c1ccnc(N2CC(Oc3ccc(F)cc3)C2)n1 95368327 SHBKXBDOGIVGPV-UHFFFAOYSA-N 287.338 3.007 0 50 CGAA O=C1CC[C@@]2(CCOC2)CN1Cc1c(F)cccc1Cl 91585576 ZIFAJWLFVQQNMN-OAHLLOKOSA-N 297.757 3.008 0 50 CGAA CCn1ncc(C)c1NC(=O)C[C@@H]1CCc2ccccc21 618441666 PYRUFLVKJGFOBN-AWEZNQCLSA-N 283.375 3.270 0 50 CGAA CCn1cc(C(=O)NC/C=C(\C)CCC=C(C)C)cn1 299788435 SAHHLFWIJPKHGC-NTEUORMPSA-N 275.396 3.326 0 50 CGAA C=CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1 1335860372 ONHPEZUIMSGCOV-UHFFFAOYSA-N 263.300 3.150 0 50 CGAA C[C@H](Nc1ncnc2[nH]ccc12)c1cc(F)ccc1N(C)C 1338478830 LUAFOYUCNLSEFH-JTQLQIEISA-N 299.353 3.336 0 50 CGAA CC[C@@H](C(=O)NC1(c2ccc(Cl)cc2)CC1)N(C)CC 952967887 DCMULIKBRROZNG-AWEZNQCLSA-N 294.826 3.176 0 50 CGAA COC(=O)c1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1 65351523 VZNJWEPVHKLJCE-UHFFFAOYSA-N 290.702 3.492 0 50 CGAA in-vitro CC(C)(C)C(=O)Nc1ccnc2cc([Si](C)(C)C)oc12 169794211 FWOPZJYMLLPQNR-UHFFFAOYSA-N 290.439 3.358 0 50 CGAA in-vitro Cc1cc(F)c(C(=O)N2CCSCC[C@H]2C)cc1F 170611796 JGAWYHJPYWDPRH-SNVBAGLBSA-N 285.359 3.241 0 50 CGAA CC(C)c1noc([C@H](C)N2CCC([C@H]3CCCO3)CC2)n1 189243826 ONXNKBPACLAUFP-GXTWGEPZSA-N 293.411 3.145 0 50 CGAA COc1cccc2c(N[C@@H](CCO)c3ccco3)ccnc12 193489523 SCNMPASJGRQZOQ-AWEZNQCLSA-N 298.342 3.372 0 50 CGAA Cc1cc(NC(=O)NCCSc2ccccc2F)no1 1614417601 INVRPNYYSKZFHN-UHFFFAOYSA-N 295.339 3.036 0 50 CGAA C[C@H]1CCCC[C@H]1CC(=O)NCc1cncc(F)c1 1616038220 YLJPINFJLKTKLY-AAEUAGOBSA-N 264.344 3.053 0 50 CGAA Cc1ccccc1OCC(=O)Nc1ccc(F)cc1 263651 IIDRTTSCGCHMMW-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CSc1ccc(CN2CCC(N3CCCC3)CC2)cc1 858473 DKWHOKJRTAEEJX-UHFFFAOYSA-N 290.476 3.469 0 50 CGAA C[C@@H](n1ccnc1-c1sccc1Cl)C1(O)CC1 1875250720 AVZYBMYNELPGHR-MRVPVSSYSA-N 268.769 3.351 0 50 CGAA CCOC(=O)/C=C/c1ccccc1Br 1624857 OVVAHDSHDPZGMY-BQYQJAHWSA-N 255.111 3.025 0 50 CGAA in-vitro CN(CC12CC3CC(CC(C3)C1)C2)C1CCOCC1 121832042 RIPXUNYNNMKDCM-UHFFFAOYSA-N 263.425 3.314 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1ccc(C(=O)O)cn1 1772818014 LNZTYSQGCZYAFP-UHFFFAOYSA-N 263.680 3.114 0 50 CGAA CC(C)CNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 12382296 MCBLZSOQEDVSAF-UHFFFAOYSA-N 296.219 3.069 0 50 CGAA Cc1cnc(NC(=O)CCCc2ccccc2)s1 13329575 LQAAKLUYHWDQIJ-UHFFFAOYSA-N 260.362 3.413 0 50 CGAA COc1ccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)c(F)c1 1857670194 AGAUNKBMINSEMH-TXEJJXNPSA-N 289.354 3.140 0 50 CGAA O=C(/C=C/c1ccccc1)OCC(=O)c1ccccc1 313595 NNFJJJVOBXFUAG-VAWYXSNFSA-N 266.296 3.126 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1F 459164 BKBBFJYGOQZXND-LLVKDONJSA-N 289.306 3.240 0 50 CGAA COC(=O)c1sc2cc(Br)ccc2c1N 12336789 PZARJZCGTKHODQ-UHFFFAOYSA-N 286.150 3.033 0 50 CGAA in-vitro C[C@@H]1OC2(C)CC1(c1nc(-c3cccc4[nH]ccc34)no1)C2 1875290993 LAEISMNCCSYALU-DTUOUAAVSA-N 295.342 3.427 0 50 CGAA C=CC(=O)N(CCc1cc(C)no1)CC1CCCCC1 1875382506 DNPZGJRMBSZKDR-UHFFFAOYSA-N 276.380 3.120 0 50 CGAA Cc1cc(CN2C[C@H](c3ccc(F)cc3)C[C@@H]2C)n[nH]1 1319712016 OHQFTKXXKWTLGN-GXTWGEPZSA-N 273.355 3.235 0 50 CGAA C[C@H]1CN(Cc2cnc3ccccc3n2)CCC1(F)F 660567922 ZZTVDXYWOOZZRU-NSHDSACASA-N 277.318 3.107 0 50 CGAA CC(C)n1ccnc1CN1CCC[C@@H]1c1cccnc1 336820877 FSPKQWCAQAZXSN-OAHLLOKOSA-N 270.380 3.196 0 50 CGAA CCN(CCN1CCCC1)C[C@@H](C)c1ccccc1 952982545 YDJASSFUOQTYME-MRXNPFEDSA-N 260.425 3.208 0 50 CGAA COCc1ccc(CN2CCCC[C@@H]2C2CCOCC2)o1 2325811195 AFAPVGJEAOKTFR-QGZVFWFLSA-N 293.407 3.207 0 50 CGAA CCOc1ccccc1-c1nc(-c2cccnc2)no1 466945 LBXPSFHZYVKKBD-UHFFFAOYSA-N 267.288 3.197 0 50 CGAA Cn1c([C@@H](O)c2ccc(Cl)cc2)nc(Cl)c1Cl 502466 MPKCTYCUBUKBLY-QMMMGPOBSA-N 291.565 3.462 0 50 CGAA c1ccc2c(-c3nn4cnnc4s3)cccc2c1 2360316 ULHMUSVMGYCTKL-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA Cc1ccc(C(=O)CCNc2ccc3c(c2)OCO3)cc1 2522048 QYMXSQLCOTZXFY-UHFFFAOYSA-N 283.327 3.409 0 50 CGAA CCOP(=O)(OCC)[C@@H](c1ccccc1)N(C)C=O 2811499 FSBQNIBCICUJLK-ZDUSSCGKSA-N 285.280 3.040 0 50 CGAA O[C@]12CCCC[C@H]1[C@@H](c1cccc(Cl)c1)NCC2 2944602 XYHROWNMYDANFB-ZNMIVQPWSA-N 265.784 3.296 0 50 CGAA Fc1cccc(-c2nnc(S)n2-c2ccccc2)c1 9111439 NHZSVLBUEFTUMZ-UHFFFAOYSA-N 271.320 3.362 0 50 CGAA CCCNC(=O)c1ccccc1NC(=O)C1CCCCC1 9194997 QYBQNIHZWLKCTQ-UHFFFAOYSA-N 288.391 3.345 0 50 CGAA CC(C)OCCCNC(=O)Nc1ccc(Cl)cc1 9426934 UIMARVZLXYKSLY-UHFFFAOYSA-N 270.760 3.277 0 50 CGAA c1ccc(N2CCC[C@H]2c2nc([C@@H]3CCCO3)no2)cc1 350164357 VNQYJMIBUVPRDQ-KBPBESRZSA-N 285.347 3.263 0 50 CGAA O=C(Nc1cccc(N2CCCC2=O)c1)[C@H]1C[C@H]2CC[C@H]1C2 302851783 AFPPNHOTFIHPPC-XEZPLFJOSA-N 298.386 3.188 0 50 CGAA Cc1ncccc1CNCc1cccnc1OC1CCCC1 253417215 NGCJDSJMVNUNRU-UHFFFAOYSA-N 297.402 3.396 0 50 CGAA CN(C)/C=C\c1ccnc(-c2cc(/C=C/N(C)C)ccn2)c1 33363381 PMOOYDXWOVKBRY-NTLHZVPKSA-N 294.402 3.208 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H]1c1cccc(C(=O)O)c1 35571230 DZIBTUILRRHUTI-ZDUSSCGKSA-N 291.347 3.457 0 50 CGAA CCOc1ccccc1[C@@H](CC)NC(=O)N1CCCCO1 283633059 IFPPXSYVOQHPAB-CQSZACIVSA-N 292.379 3.273 0 50 CGAA O=C(c1ccco1)N1CCCC[C@@H]1CCc1ccccn1 223099882 ULOBHQQVZYZUDM-OAHLLOKOSA-N 284.359 3.302 0 50 CGAA CC[C@@H](C)CC(=O)Oc1ccc2ccnc(O)c2c1 242048092 VSRMSBPTXHPCRW-SNVBAGLBSA-N 259.305 3.282 0 50 CGAA C[C@@H](NCc1ccnc(N2CCCC2)c1)c1ccco1 131485652 ZCQWYIDEKIGQJO-CYBMUJFWSA-N 271.364 3.126 0 50 CGAA O=C(Nc1nnc(-c2ccsc2)s1)[C@H]1C[C@@H]1C1CC1 176855623 ISBPIAVHRKFFGY-ZJUUUORDSA-N 291.401 3.251 0 50 CGAA Cc1ncnc(N2CC[C@H](c3ccccc3F)C2)c1C 91604902 JDSAUMFSGIFJEX-ZDUSSCGKSA-N 271.339 3.226 0 50 CGAA Cc1cc2ccccc2n1CCc1nc([C@H]2CCOC2)no1 96148507 YPBCEBFSLRDPJR-AWEZNQCLSA-N 297.358 3.079 0 50 CGAA CN(Cc1cncn1C1CC1)[C@@H](c1ccccn1)C1CC1 252488282 IOMLOUUQBHNVFY-QGZVFWFLSA-N 282.391 3.196 0 50 CGAA CCn1ncc(C)c1NC(=O)c1cccc(C)c1Cl 618440103 SHDJMLVIXZXQMN-UHFFFAOYSA-N 277.755 3.426 0 50 CGAA CCn1nc(-c2ccco2)nc1[C@H](O)C1CCCCC1 823600465 OONXESOBIFJVMR-CYBMUJFWSA-N 275.352 3.172 0 50 CGAA CC(C)OCc1cccc(-c2cccnc2CO)c1 585133983 SVDIYHHDVCBRMW-UHFFFAOYSA-N 257.333 3.166 0 50 CGAA Brc1ncc(CSC2CCOCC2)s1 408522496 AGYWUIQHIXUKLL-UHFFFAOYSA-N 294.239 3.318 0 50 CGAA Cc1csc2ncnc(N[C@@H](C)c3cnn(C)c3C)c12 578223566 GIUAIUGALTWRKR-VIFPVBQESA-N 287.392 3.215 0 50 CGAA C[C@@H]1CN(C(=O)NCCC[C@@H]2CCCCO2)CC[C@H]1C 186610637 PYLAOXYJNMIAGY-KFWWJZLASA-N 282.428 3.023 0 50 CGAA c1ccc2c(CN3C[C@H]4CCC[C@@H](C4)C3)n[nH]c2c1 685439290 BUHIJEZVLMPBPK-STQMWFEESA-N 255.365 3.185 0 50 CGAA COc1cc(SC)ccc1NCc1cncs1 194496272 VOIIWELXEWBLKK-UHFFFAOYSA-N 266.391 3.486 0 50 CGAA CCC(CC)n1nccc1NC(=O)CN1CCCCCC1 1506408592 UDDNKAGVLWREGO-UHFFFAOYSA-N 292.427 3.059 0 50 CGAA O=C(O)CN1CCCCC[C@@H]1c1ccc(Cl)cc1 238155122 KMVMHPPDCGEEOZ-CYBMUJFWSA-N 267.756 3.342 0 50 CGAA CCO[C@H](c1ccccc1OC)n1nnc2ccccc21 5335594 KQLCWEABWSEVGY-MRXNPFEDSA-N 283.331 3.023 0 50 CGAA CCCCc1nnc2sc(CCc3ccccc3)nn12 11278125 ZQMLMIJNKUCTJM-UHFFFAOYSA-N 286.404 3.314 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)CSc1ccccn1 13284588 GIOYZIAAMQSKOB-LBPRGKRZSA-N 284.384 3.152 0 50 CGAA O=C(Cc1ccccc1)Nc1cccc(NC(=O)C2CC2)c1 13633617 SNNQVYZJYLRFEE-UHFFFAOYSA-N 294.354 3.216 0 50 CGAA c1cc(-c2nccn2C2CCOCC2)cc(-n2cccn2)c1 1857730152 ZIVMKQOSDRBAIU-UHFFFAOYSA-N 294.358 3.087 0 50 CGAA CC[C@H]1CCN1C(=O)c1cnccc1Oc1ccccc1 410937513 LMJMGJKYVOWAGD-ZDUSSCGKSA-N 282.343 3.498 0 50 CGAA CS[C@@H](C)C(=O)Nc1ccc2sc(C(=O)O)cc2c1 237408107 VKVORXSRKBNLJN-ZETCQYMHSA-N 295.385 3.290 0 50 CGAA CCN1C(=O)c2ccccc2N[C@]12CCOC1(CCC1)C2 334878460 DVLIDUVALMNTOW-QGZVFWFLSA-N 286.375 3.004 0 50 CGAA Oc1ccc(Br)c(CNc2cccnc2)c1 124809641 VGKQCIFXFSMFCB-UHFFFAOYSA-N 279.137 3.162 0 50 CGAA Cc1cc(N)ncc1-c1noc([C@@H]2CCCC23CC3)n1 904266112 ZNSLZQLGUWMGKX-NSHDSACASA-N 270.336 3.070 0 50 CGAA O=C(O)c1n[nH]c2ccc(NCc3ccc(F)cc3)cc12 1875300352 ZWFNOGNIGCRQPV-UHFFFAOYSA-N 285.278 3.012 0 50 CGAA CCCCc1noc(CN2CCCc3ccccc32)n1 128144280 AHBFNXLZSIVNHL-UHFFFAOYSA-N 271.364 3.365 0 50 CGAA Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C[C@H]1CCCCO1 257365364 QJIYSRRZDGQLSC-OLZOCXBDSA-N 297.830 3.088 0 50 CGAA CCCOc1ccc(NC(=O)C2(N)CCCC2)cc1Cl 37768672 IMKZHYJXITXLQX-UHFFFAOYSA-N 296.798 3.339 0 50 CGAA CC(C)c1occc1C(=O)NC[C@@]12CCCN[C@H]1CCC2 2325795096 DQTSXIOMTAUJPS-WMLDXEAASA-N 290.407 3.055 0 50 CGAA CO[C@@H]1CC[C@H]1CC(=O)Nc1ccc2nscc2c1 2325805650 ZKMSRIUXNTVJHO-TVQRCGJNSA-N 276.361 3.050 0 50 CGAA C/C(=C\c1cccc([C@H](O)Cn2ccnc2)c1)C1CC1 2325808053 ZAODLIKAHSNYMN-JZUUQJBKSA-N 268.360 3.430 0 50 CGAA Cc1cc(CC(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)no1 2325865521 GKOWCHGMLGRDEN-ZFWWWQNUSA-N 289.375 3.451 0 50 CGAA O=C(Nc1cccnc1)c1ccccc1Br 124849 FZZIJARMHVBFFO-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1 141905 DICAYZFMBBPZJR-UHFFFAOYSA-N 296.439 3.493 0 50 CGAA COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1 189200 FREFHBSVRHSJST-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA CC(=O)N[C@@H](Nc1ccccc1F)C(Cl)(Cl)Cl 273477 FDPBOKVRLZDMJH-VIFPVBQESA-N 299.560 3.070 0 50 CGAA Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1 326658 OYMGFMUOGUBODI-CQSZACIVSA-N 269.344 3.251 0 50 CGAA Cc1ccccc1NC(=O)c1nc2ccccc2nc1C 408347 NYMHOVRHTZZJKL-UHFFFAOYSA-N 277.327 3.499 0 50 CGAA COC[C@H](C)NC(=O)c1ccccc1Oc1ccccc1 456670 VIPLNIMJWWRCCT-ZDUSSCGKSA-N 285.343 3.244 0 50 CGAA O=C(c1ccc(F)c(F)c1)N1CCc2ccccc2C1 465817 GVDTYWRKNMBCRO-UHFFFAOYSA-N 273.282 3.163 0 50 CGAA CC(=O)[C@@H](C)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2555593 INZGFZXDDUKYND-SNVBAGLBSA-N 294.734 3.420 0 50 CGAA COc1ccc(CC(=O)Oc2ccc(C)cc2C)cc1 2848074 RRWBPKOHESWSLP-UHFFFAOYSA-N 270.328 3.460 0 50 CGAA Cc1ccc(O)c(NC(=O)c2cc(CC(C)C)on2)c1 3909087 YTFBJVMMJIFIBU-UHFFFAOYSA-N 274.320 3.139 0 50 CGAA CC1=N[C@](O)(C23CC4CC(CC(C4)C2)C3)[C@H](C)S1 4141069 CDCNFGGNCPVMJS-MVKQNWAXSA-N 265.422 3.445 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@H]1OCCc2ccccc21 4867966 APVHWZXLMFXCJD-HNNXBMFYSA-N 271.291 3.078 0 50 CGAA CCCN1CCC(NCCC2=CCCCC2)CC1 4989508 DVGIHHXFZVHJGB-UHFFFAOYSA-N 250.430 3.341 0 50 CGAA COc1ccc(CCNC(=O)Cc2ccc(C)c(C)c2)cc1 6375585 PBNHWAFQKDQMCQ-UHFFFAOYSA-N 297.398 3.213 0 50 CGAA C[C@@H]1CCCN(C[C@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)C1 6556181 GDTCYKNWOQXPNI-QZWWFDLISA-N 297.483 3.311 0 50 CGAA O=C(COc1ccc2c(c1)CCC2)N1CCCCCCC1 6729496 SIMNOKHGZIMOPR-UHFFFAOYSA-N 287.403 3.347 0 50 CGAA Brc1ccc(CN2CCCCC2)cc1 10494826 ILQFFXGIIWWTNH-UHFFFAOYSA-N 254.171 3.435 0 50 CGAA CCOc1ccccc1N1CCN(Cc2ccccc2)CC1 55543329 KTLQFDSKYMSRAD-UHFFFAOYSA-N 296.414 3.408 0 50 CGAA Cn1cnc2cc(NC(=O)c3cccnc3C3CC3)ccc21 342324980 VWVUSUQAMNIZIP-UHFFFAOYSA-N 292.342 3.098 0 50 CGAA c1ccc2c(c1)sc1nnc(-c3nccs3)n12 32537452 BSLADSHUZANAJV-UHFFFAOYSA-N 258.331 3.068 0 50 CGAA Cc1ccc(CC2(NC(=O)Cc3cccs3)CC2)cc1 67946942 BCZSRNNZGWWTTQ-UHFFFAOYSA-N 285.412 3.491 0 50 CGAA O=C(c1ccc(Br)o1)N1CCCCCC1 198954 VCVWSBRWHMVXMC-UHFFFAOYSA-N 272.142 3.058 0 50 CGAA O[C@@H](CNc1ccccc1)Cn1ccc2ccccc21 1062023 CDLUOICURMZMFL-INIZCTEOSA-N 266.344 3.114 0 50 CGAA O=C(O)c1cc(C(F)(F)F)c2cc(F)ccc2n1 34565310 LAPAXWWGJVHXFO-UHFFFAOYSA-N 259.158 3.091 0 50 CGAA Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)o1 2763550 AUTWTHPLXIPFHJ-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA COc1ccccc1OCc1ccc(C(=O)NC2CC2)cc1 2762447 HUWZIVDJLWHEDR-UHFFFAOYSA-N 297.354 3.166 0 50 CGAA O=C(Cn1ccc2ccc(Cl)cc21)NCc1ccncc1 31819001 YJKZLQSBDRNULH-UHFFFAOYSA-N 299.761 3.006 0 50 CGAA O=C(NCCCn1ccc2ccccc21)C1CC=CC1 76941320 HIBWCNHGRGJOBI-UHFFFAOYSA-N 268.360 3.114 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](C)[C@H]1c1ccccc1 174028572 CKOYJSIRLUIFST-XIKOKIGWSA-N 297.402 3.179 0 50 CGAA O=C(NCc1ccsc1)c1ccc(-c2cc[nH]n2)cc1 82136724 KETYJXGVTKIFDY-UHFFFAOYSA-N 283.356 3.068 0 50 CGAA O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1F 225250594 HWQATQYNLYNLAZ-RVBZMBCESA-N 267.731 3.398 0 50 CGAA C[C@H](NC(=O)c1scnc1C1CCCC1)C(F)(F)F 290128985 OEAVWUSEUTVVRJ-ZETCQYMHSA-N 292.326 3.481 0 50 CGAA Cc1cc(C)c2c(N3CCCCCCC3)ncnc2n1 95385003 UZUGCIYXDRALDE-UHFFFAOYSA-N 270.380 3.412 0 50 CGAA COCCN(Cc1ccccc1Cl)C(=O)[C@H]1CC12CC2 426551329 PVIBDJBYBFJZPA-CYBMUJFWSA-N 293.794 3.115 0 50 CGAA O=C(O)c1cc(Cl)c(OC(F)F)cc1Cl 263623279 GENIDNAGQKEWKI-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA c1ccc(CCn2ncnc2[C@@H]2CC23CCC3)cc1 820406717 VQBJOWRZLFFFJS-AWEZNQCLSA-N 253.349 3.178 0 50 CGAA CCc1ccc(CN2CCC[C@@H](Cn3ccnc3C)C2)nc1 670459026 FBVPBCCYMCERSJ-QGZVFWFLSA-N 298.434 3.061 0 50 CGAA CN(Cc1cc(F)ccc1C(F)(F)F)CC(C)(C)CO 670452390 IRVSTPOCZNXPEQ-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA CC[C@H](Cn1ccnc1)NCc1c(Cl)cncc1Cl 952861523 HRHPYJXLIIAEOH-SNVBAGLBSA-N 299.205 3.153 0 50 CGAA CSC1(CNc2nnc(C(F)(F)F)s2)CCC1 302870064 XYEPYPXIFQKXOG-UHFFFAOYSA-N 283.344 3.255 0 50 CGAA CC[C@H](C)c1nc([C@H]2CC(=O)N(Cc3ccccc3)C2)no1 273914383 HQSMZQGGDMUXAR-JSGCOSHPSA-N 299.374 3.099 0 50 CGAA CC[C@H](C)Oc1cc(-c2nc([C@H]3CCCO3)no2)ccn1 274050290 DARKGNNMUNGZIR-CMPLNLGQSA-N 289.335 3.160 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)c1ccccc1N 170681635 SITFXEJXVJSMDJ-HIFRSBDPSA-N 280.371 3.287 0 50 CGAA Cc1nnc(-n2cnc3ccccc32)c2ccccc12 87854 VDMJPTRDCJBTLC-UHFFFAOYSA-N 260.300 3.277 0 50 CGAA CC(C)[C@H]1CN(Cc2cnc[nH]2)C[C@@H](c2ccccc2)O1 1529196084 UTROUMDPYGVVCC-SJORKVTESA-N 285.391 3.008 0 50 CGAA CC(C)[C@H]1CN(c2cnccn2)C[C@@H](c2ccccc2)O1 1529104432 PFSHSFNXZUDDQD-CVEARBPZSA-N 283.375 3.079 0 50 CGAA O=C(O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 57698 HSZJMDBOSZVDOK-UHFFFAOYSA-N 290.628 3.243 0 50 CGAA in-vitro COc1cccc(C=O)c1OCc1ccccc1F 151838 UBZYRNWGDULIOS-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro O=C(c1ccc(Cl)cc1)N1CCCC[C@@H]1c1cn[nH]c1 113888639 WHXRTVYPOGBSQE-CQSZACIVSA-N 289.766 3.431 0 50 CGAA O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)[nH]n1 4244831 XKJNJZXFNFHRCQ-UHFFFAOYSA-N 275.066 3.221 0 50 CGAA in-vitro Cc1nc2cc(Oc3ncccc3N)ccc2s1 1800411375 IOGUYOOYEWOTJO-UHFFFAOYSA-N 257.318 3.374 0 50 CGAA c1ccc(SC2CC(NC3CCOCC3)C2)cc1 864086674 JRHCBJOOUMHSBS-UHFFFAOYSA-N 263.406 3.078 0 50 CGAA O=C(Nc1ccc(F)cc1)c1cccnc1N1CCCCC1 13153111 GYSDXOFEWCSTAV-UHFFFAOYSA-N 299.349 3.463 0 50 CGAA CC(C)(C)OC(=O)n1ccc2cc(Cl)cnc21 14401033 SNGGZUPWFCDVAO-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cc(F)ccc2F)cc1 16652475 LOKHECVXCVUHHM-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA COC(=O)[C@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C 2548231 ZRLLIXSRKOMDAU-ZKLKHFGNSA-N 256.651 3.117 0 50 CGAA CC(C)(C)n1ccc(C(=O)N[C@H]2CCCCCC[C@@H]2O)c1 1857667999 KRFOFFZCHSWARV-GJZGRUSLSA-N 292.423 3.057 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC[C@@H](C2CCC2)C1 840933612 QQDOBFYQEPEJSD-LLVKDONJSA-N 279.771 3.389 0 50 CGAA COc1nc(-c2ccc3sc(C)nc3c2)ncc1F 1243935522 OYNRZCDGBXDUQK-UHFFFAOYSA-N 275.308 3.209 0 50 CGAA CC(C)(F)CNC(=O)c1cccc(Nc2nccs2)c1 827805924 JGZRFZQKUVJUBH-UHFFFAOYSA-N 293.367 3.365 0 50 CGAA CCc1nnc([C@H]2CCCN(CC3CC(F)(F)C3)[C@H]2C)o1 952852829 WDLJWBHFVWIVTI-JQWIXIFHSA-N 299.365 3.245 0 50 CGAA Cc1ccnc([C@H](C)Nc2cc(Br)ccn2)n1 1875286936 NXDLUBGRYLJJMK-VIFPVBQESA-N 293.168 3.116 0 50 CGAA COc1ccc(-c2n[nH]cc2-c2ccc(OC)c(O)c2)cc1 1775938177 WXODWGSIRCRLTO-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA O=C(O)Cc1cccc(-c2cc(C(F)(F)F)ccn2)c1 715666939 XSTBYVUQUAAPFU-UHFFFAOYSA-N 281.233 3.395 0 50 CGAA c1ccc2c(N3CCC[C@H](OC4CCC4)C3)noc2c1 2325755939 HXRWKIMDDYXNHU-ZDUSSCGKSA-N 272.348 3.366 0 50 CGAA Cc1cncc(N2CCC(CCc3cccnc3)CC2)n1 2325767409 LQIOYQVZACXYJC-UHFFFAOYSA-N 282.391 3.029 0 50 CGAA CC(C)C[C@H](N)C(=O)Nc1ccc2ccccc2c1 57384 JWHURRLUBVMKOT-HNNXBMFYSA-N 256.349 3.152 0 50 CGAA biogenic,in-vitro C[C@@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 114955 GAETUTRROLCBIE-PIGZYNQJSA-N 268.360 3.198 0 50 CGAA biogenic Cc1cc(C)nc(NC(=O)c2ccc(Br)o2)c1 258752 FUAPHHUJDLVHAG-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)no1 426271 SBOXVIQETWJLQL-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1 536180 CIVDVVLVBVUACR-UHFFFAOYSA-N 299.765 3.069 0 50 CGAA aggregator O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1 1053803 OGBLOJSCXQEWJM-UHFFFAOYSA-N 281.720 3.383 0 50 CGAA O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 1715654 VEBLIIOSJXGVAW-UHFFFAOYSA-N 271.703 3.070 0 50 CGAA in-vivo Cc1ccccc1-n1cc(CO)c(-c2ccc(F)cc2)n1 2544984 ZPLWVFAJRJMPDZ-UHFFFAOYSA-N 282.318 3.479 0 50 CGAA O=C(c1ccco1)N1C(=O)c2cccc3cccc1c23 2884142 ZRZBTHCAIRVGTE-UHFFFAOYSA-N 263.252 3.233 0 50 CGAA CSc1nc(N)c2c3c(sc2n1)CCCCC3 3683264 HNTYFPDRWSPGSQ-UHFFFAOYSA-N 265.407 3.264 0 50 CGAA ClC12[C@H]3CC[C@H]4[C@H]3[C@H]3[C@H]1CC[C@H]3C42Br 104306323 ADFMLBYOTORZAD-JSKQKXGPSA-N 273.601 3.423 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CC1CCCCC1 8700937 FIBAFRJLUXGPPW-GFCCVEGCSA-N 285.384 3.325 0 50 CGAA CCC(=O)Nc1cccc(OCCOc2ccccc2)c1 8723229 VMFOSVSXJHMTEG-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA Cc1nn2c(=O)c(C)c(C)[nH]c2c1-c1ccc(Cl)cc1 8742867 FDNQSUSVFJONOC-UHFFFAOYSA-N 287.750 3.268 0 50 CGAA C[C@@H](CN1CCN(C)CC1)c1ccc(C(F)(F)F)cc1 225719563 ROLNLIWWMRHTLN-LBPRGKRZSA-N 286.341 3.056 0 50 CGAA CC(C)c1noc(CN[C@@H]2[C@@H](C)CCC[C@H]2C)n1 248543038 CGRMDIZANBYIHI-PJXYFTJBSA-N 251.374 3.107 0 50 CGAA Cc1cc(-n2c(=O)ccc3cnc4[nH]ccc4c32)ccc1F 115985504 WQNRDXHKVSKUPI-UHFFFAOYSA-N 293.301 3.315 0 50 CGAA in-vitro C[C@H](NC(=O)N1CCC[C@H]1c1ccsc1)[C@@H]1CCCO1 229186876 QTIKCAORIYLBQJ-UBHSHLNASA-N 294.420 3.162 0 50 CGAA CCn1c([C@@H](C)Nc2nccc(C)n2)nc2ccccc21 129948548 BDJXWUJDMYXAEC-GFCCVEGCSA-N 281.363 3.328 0 50 CGAA O=C(O)CCN1CCC[C@H](CCc2ccc(F)c(F)c2)C1 72152097 OOPPGAOPZIHQAY-CYBMUJFWSA-N 297.345 3.084 0 50 CGAA COc1cc2ccccc2cc1CNC[C@]1(O)CCC[C@@H]1C 449343724 MPPNHBXHQUPFCH-IFXJQAMLSA-N 299.414 3.489 0 50 CGAA CCN(Cc1ccccc1)c1cc([C@@H]2CCOC2)ncn1 426724055 VZCMZQWOZNFPPP-OAHLLOKOSA-N 283.375 3.007 0 50 CGAA COc1cccc(C(=O)C[C@@H](C(=O)O)c2ccccc2)c1 49882208 AKEWACPMOFYPIH-OAHLLOKOSA-N 284.311 3.136 0 50 CGAA CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 83418805 ADTNSTHKMIPKIJ-UHFFFAOYSA-N 257.177 3.444 0 50 CGAA CO[C@H](C)c1cccc(-c2ncccc2C(=O)N(C)C)c1 97527810 ITQGEVHKSFHECH-GFCCVEGCSA-N 284.359 3.158 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccccc2N)C1 95831079 LEYKQHVRXBPFQR-LBPRGKRZSA-N 292.379 3.047 0 50 CGAA Cc1cc(-c2nc(-c3ccc(OC(C)(C)C)cn3)no2)n[nH]1 291802559 ACAMKJIILVRSGF-UHFFFAOYSA-N 299.334 3.007 0 50 CGAA C[C@H](O)[C@@H]1CCN(C(=O)N[C@@H](C)[C@H](C)C2CCCCC2)C1 239882253 DASHEWAIGFZBDP-RZLSGREXSA-N 296.455 3.004 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1cccc(O)c1)C2 95523497 LQYRYXCFOSPCPG-ZDUSSCGKSA-N 270.328 3.195 0 50 CGAA Clc1nc(Cl)c2cc(Br)cnc2n1 95742732 VPAHKVLQMKEPQW-UHFFFAOYSA-N 278.924 3.094 0 50 CGAA in-vitro CN(C)C[C@]1(C)Cc2ccccc2[C@]1(O)Cc1ccccc1 96027199 TVMJKCNCLGEZRI-VQTJNVASSA-N 295.426 3.241 0 50 CGAA CCn1ccc(CN(C)[C@H](C)c2ccc(F)cc2)n1 240203791 JTKLXQCMETWSLV-GFCCVEGCSA-N 261.344 3.235 0 50 CGAA CC(C)[C@@H](c1ccccc1)c1nnc(C(=O)N2CCCC2)o1 1325812501 PBRFLLIXOXPMCB-AWEZNQCLSA-N 299.374 3.094 0 50 CGAA CCCCOc1cc(Br)cc(C(=O)O)c1 65337003 FSCCOARBZOWPJV-UHFFFAOYSA-N 273.126 3.326 0 50 CGAA in-vitro CCOC(=O)c1cc2cc(Br)cnc2s1 95708072 WBSNEQKCHKDKHK-UHFFFAOYSA-N 286.150 3.236 0 50 CGAA in-vitro CCO[C@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)C1(C)C 170636729 QGFUHMCRGLXWCO-NEPJUHHUSA-N 255.402 3.085 0 50 CGAA C[C@H](CCC1CCCCC1)NC(=O)N(C)CC1CC(O)C1 190559038 PNWOHMVWIQWSIM-IUDNXUCKSA-N 296.455 3.148 0 50 CGAA COc1ccc(-c2cn([C@@H]3CC[C@H](C)C3)nn2)cc1 585124290 PQEHCOPQAJITNE-WCQYABFASA-N 257.337 3.315 0 50 CGAA Cc1cccc(C)c1[C@@H](C)NCc1cnc2[nH]ccnc1-2 567091323 QVHNRPFFSOCOMW-CYBMUJFWSA-N 280.375 3.377 0 50 CGAA Cc1ccnc([C@H]2CCN(Cc3ccc4c[nH]nc4c3)C2)c1 660733415 ACLFSBGLLXAEPK-INIZCTEOSA-N 292.386 3.256 0 50 CGAA CC1=C(CCN(CCO)Cc2ncc[nH]2)C(C)(C)CCC1 1704331933 VIZRXHKQIJVMAU-UHFFFAOYSA-N 291.439 3.121 0 50 CGAA CCN(CC)C(=O)CSc1ccc2ccccc2n1 11907502 BAANCSWZZVXVPA-UHFFFAOYSA-N 274.389 3.195 0 50 CGAA COc1cc(SC(C)C)c(OC)cc1C[C@@H](C)N 13641751 BCWCXWKCQMBFBQ-SNVBAGLBSA-N 269.410 3.094 0 50 CGAA in-vitro CCOC(=O)c1cc(Br)c(F)cc1C 159876477 ALPDZZBGNONNMI-UHFFFAOYSA-N 261.090 3.073 0 50 CGAA CC(C)n1cccc1C(=O)N[C@H]1CCc2c(O)cccc21 132710458 FRHVLDSHFVKXTN-AWEZNQCLSA-N 284.359 3.192 0 50 CGAA CCS[C@H]1CCC[C@@H]1NC(=O)c1c(Cl)ccnc1C 585086593 NUTPQRMDXZBJTD-RYUDHWBXSA-N 298.839 3.447 0 50 CGAA c1cc(-c2ccc(O[C@@H]3CCOC3)cc2)c2nonc2c1 904755410 WPCOJGIOSXNGAY-CYBMUJFWSA-N 282.299 3.058 0 50 CGAA Nc1ccc2c(N3CCC[C@@]4(C=CCO4)CC3)nccc2c1 1875318791 WLFBETUCHLUQHZ-GOSISDBHSA-N 295.386 3.133 0 50 CGAA CC(C)(CNC(=O)c1cccc2cc[nH]c12)C1CC1 887376932 SROYNSPEBLYDOB-UHFFFAOYSA-N 256.349 3.334 0 50 CGAA c1ccc2c(c1)CCCN(Cc1nc3ncccc3o1)C2 2100539672 SWADKKQAMJWNMM-UHFFFAOYSA-N 279.343 3.171 0 50 CGAA CCC1(CNC(=O)[C@H]2Cc3c(F)cc(C)cc3N2)CCC1 2325863288 CRLGTIRLFUDCMA-OAHLLOKOSA-N 290.382 3.167 0 50 CGAA COc1ccc(Nc2nc(C)cc(C)n2)cc1Cl 150111 GZXUNNPUHJWXFL-UHFFFAOYSA-N 263.728 3.499 0 50 CGAA Cc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1C 338466 WJQWGSCCGHDHFT-UHFFFAOYSA-N 298.338 3.108 0 50 CGAA Cc1ccc(SCNC(=O)c2ccccc2)cc1 392402 BFLFNGGCOUBQAI-UHFFFAOYSA-N 257.358 3.475 0 50 CGAA CC1(C)C(=O)O[C@H](c2ccccc2)C2(CCCC2)C1=O 466748 PFJFHUNWZFIBTH-CYBMUJFWSA-N 272.344 3.440 0 50 CGAA CCOc1ccc(C(=O)Nc2cccnc2)cc1OCC 503988 PJMASNMDHGVPHL-UHFFFAOYSA-N 286.331 3.131 0 50 CGAA Cc1ccc(OCCn2cnc3ccccc3c2=O)cc1C 614142 MOHQFINYNZGTFR-UHFFFAOYSA-N 294.354 3.092 0 50 CGAA CC[C@@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1 2168130 LDANTHOBDWOYSD-GXTWGEPZSA-N 296.823 3.072 0 50 CGAA C[C@@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccccc1 4387697 FLSFDROUSQSHAS-GFCCVEGCSA-N 294.306 3.443 0 50 CGAA biogenic Nc1ccccc1SC1=CS(=O)(=O)c2ccccc21 4411977 CNUSMSPBWWXOPL-UHFFFAOYSA-N 289.381 3.147 0 50 CGAA CC(C)c1ccc(NC(=O)N2C[C@@H](O)CC[C@H]2C)cc1 421033540 JAORLUNHVGVELN-DOMZBBRYSA-N 276.380 3.187 0 50 CGAA CNC(=O)c1ccc(-c2ccc(F)cc2C)c(F)c1 117235550 WJYJXGCXOKJCGA-UHFFFAOYSA-N 261.271 3.300 0 50 CGAA Cc1nc[nH]c1-c1nccn1CCC1=CCCCC1 67981717 MOBNCPPRIRZGFA-UHFFFAOYSA-N 256.353 3.472 0 50 CGAA CC/C=C(\C)[C@@H]1CC(=O)Nc2nn3c(C)cc(C)nc3c21 65381235 LMGNXUOFAVYJFM-LZGFCCKTSA-N 284.363 3.128 0 50 CGAA CC(C)Cn1ccnc1-c1ccccc1Cn1cccn1 67434526 DHGFJPDHMZIECS-UHFFFAOYSA-N 280.375 3.451 0 50 CGAA CN(Cc1cccc(F)c1)C(=O)/C=C/c1ccco1 120882963 CKURKXKQCQXLAT-BQYQJAHWSA-N 259.280 3.091 0 50 CGAA COC(=O)c1cccc(OCc2ccc(F)cc2)c1 4109988 GCBXSXBGZKTEGP-UHFFFAOYSA-N 260.264 3.191 0 50 CGAA CC(C)(C)c1cc(NC(=O)c2nc3ccccc3[nH]2)no1 219426470 SZEBKVAOKBCDFE-UHFFFAOYSA-N 284.319 3.101 0 50 CGAA Cc1cc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)on1 360951790 SOKXJRHVEXLGHQ-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA Nc1cccc(C(=O)N(Cc2ccccc2)CC2CC2)c1 71745578 IKVRJZDIPZCVFL-UHFFFAOYSA-N 280.371 3.321 0 50 CGAA CCc1ccc(-c2nccn2-c2ccccc2CCO)o1 72144045 MDVLPDCXFITQBD-UHFFFAOYSA-N 282.343 3.230 0 50 CGAA O=C(O)CCC(=O)Nc1ccccc1SC(F)(F)F 10386828 HVLWOZHVVHIJGN-UHFFFAOYSA-N 293.266 3.102 0 50 CGAA CCc1cnccc1-c1noc([C@H]2OCC[C@H]2C(C)C)n1 289175726 VMMJNCIWJOGGCY-JSGCOSHPSA-N 287.363 3.428 0 50 CGAA CCCOc1cccc(CC(=O)NCC2CC(F)(F)C2)c1 298231481 HMLABDGWCAIXCH-UHFFFAOYSA-N 297.345 3.179 0 50 CGAA Cc1nnc2ncc(-c3ccc(F)c(C(F)(F)F)c3)cn12 534647237 JMLOZQGKGAUEBG-UHFFFAOYSA-N 296.227 3.258 0 50 CGAA CCCOC[C@@H]1CCN(C(=O)Cc2cccc(Cl)c2)C1 584897810 LVIDSHQMIVHULU-CQSZACIVSA-N 295.810 3.158 0 50 CGAA CC(C)[C@H](c1ccccc1)c1nnc(C(=O)N2CCCC2)o1 1325812502 PBRFLLIXOXPMCB-CQSZACIVSA-N 299.374 3.094 0 50 CGAA CCN(CC1CCC(C(=O)O)CC1)C(=O)OC(C)(C)C 685944094 KBTQPEGXSHURMJ-UHFFFAOYSA-N 285.384 3.134 0 50 CGAA Cc1ccc(NCCCNC/C=C/c2ccccc2)nc1 952872299 NLJRAZYTWMXUFH-WEVVVXLNSA-N 281.403 3.495 0 50 CGAA O=C(O)CCCCc1ccc(F)c(Br)c1 86723742 KHUDOWOYMXAOAP-UHFFFAOYSA-N 275.117 3.386 0 50 CGAA COc1ccccc1[C@H](NC(=O)c1ccc[nH]1)c1ccco1 194520081 YSMODYVEKJIZDI-INIZCTEOSA-N 296.326 3.136 0 50 CGAA O=C(NCc1ccc(Cl)c(Cl)c1)c1ccncc1 473532 IWSGDOWBEAAKAM-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA c1ccc(-c2noc(CNC3CCCCC3)n2)cc1 4813832 JXLIICORIOXWDU-UHFFFAOYSA-N 257.337 3.159 0 50 CGAA Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12 5162603 PBENJWAFQLORQL-UHFFFAOYSA-N 295.733 3.180 0 50 CGAA in-vitro c1ccc2sc(Cn3nnc4ccccc43)nc2c1 5520944 BCNOFLRBPYRFPU-UHFFFAOYSA-N 266.329 3.089 0 50 CGAA CN(c1ncccc1CNc1ncccn1)C1CCCCC1 11754133 VPXBLEQSHZJJOL-UHFFFAOYSA-N 297.406 3.253 0 50 CGAA O=C(c1cc(Br)cs1)N1CCCCC1 13746164 ZJIZRDHMICWDMU-UHFFFAOYSA-N 274.183 3.137 0 50 CGAA CCc1ccccc1NS(=O)(=O)Cc1ccc(C)cc1 16578801 XSMSGDNTPJBJHW-UHFFFAOYSA-N 289.400 3.499 0 50 CGAA C[C@H]1CCCN(C(=O)c2ccccc2Oc2cnn(C)c2)C1 225767154 DXWAWOUWNRQTFT-ZDUSSCGKSA-N 299.374 3.085 0 50 CGAA Cc1ccc([C@H](C)n2ccnc2-c2cccnc2)cn1 1875245879 BUMSYOFUWYSJJD-ZDUSSCGKSA-N 264.332 3.258 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(F)c(C(N)=O)c1 1875247226 GGIPHLFBTNZUSR-UHFFFAOYSA-N 296.301 3.148 0 50 CGAA COc1ccccc1N1CCN([C@H]2CCC(C)(C)C2)CC1 468408016 IZCCJANVBBOMNE-HNNXBMFYSA-N 288.435 3.396 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCCCCC2)c(C)c1 8495500 LCFWJFWJONDAQH-HNNXBMFYSA-N 275.392 3.473 0 50 CGAA NCc1cc(-c2ccc(O[C@H]3CCOC3)cc2)cs1 935618078 GWYHFSVLWVLCMG-AWEZNQCLSA-N 275.373 3.042 0 50 CGAA CC(C)(C)[C@H]1CN(Cc2cc(O)nc(O)n2)c2ccccc21 1875265072 DEPDCHQDQDSABI-ZDUSSCGKSA-N 299.374 3.038 0 50 CGAA C[C@H](C(=O)Nc1ccc(O)cc1Br)C1CC1 1875273689 BUFCZWQRVIWPBJ-ZETCQYMHSA-N 284.153 3.139 0 50 CGAA Cc1c([C@@H](C)NCCC(=O)O)oc2ccc(F)cc12 1776002657 CNXCPQOCBLPVFG-SECBINFHSA-N 265.284 3.006 0 50 CGAA CC[C@H](C)N1CCN(C2C3CC4CC(C3)CC2C4)CC1 19771308 FLVMORHXRGELLD-CXTNYUCXSA-N 276.468 3.227 0 50 CGAA COC(=O)c1ccc(Br)c(F)c1Cl 238379836 RWGNOLKSRUNRIF-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1CC[C@@H]2C[C@@H]2C1 403702791 UZFSLKQNJKFPBP-OPRDCNLKSA-N 250.729 3.110 0 50 CGAA Cc1cccc(CNCc2nnc(C3CC3)s2)c1C 414553175 IFDFDZFRMWSRGH-UHFFFAOYSA-N 273.405 3.322 0 50 CGAA CN[C@]1(c2ccccc2Br)CCCCC1=O 206184654 XPMMBFIMXKSQIQ-ZDUSSCGKSA-N 282.181 3.007 0 50 CGAA CCC(=O)N1N=C2CC(C)(C)OC[C@H]2[C@H]1c1ccccc1 52852 JSTVGBAGAHDYRP-CZUORRHYSA-N 286.375 3.151 0 50 CGAA c1ccc(-c2nnc(SCc3cccnc3)o2)cc1 417788 LMLYPFDAKAARHY-UHFFFAOYSA-N 269.329 3.424 0 50 CGAA Cc1nc(NC(=O)c2cccnc2Cl)ccc1Cl 10119523 QAKQTDKGLMBKBP-UHFFFAOYSA-N 282.130 3.344 0 50 CGAA CC1(C)CN(Cc2ccc3[nH]ccc3c2)C[C@H]1CC(=O)O 2325788101 MJJHOWFRIDYNMA-CQSZACIVSA-N 286.375 3.101 0 50 CGAA C[C@H](Oc1ccc(-c2ccc([C@@H](C)O)cc2)cc1)C(=O)O 2325825832 DMUVSTIGXVFSRZ-NEPJUHHUSA-N 286.327 3.259 0 50 CGAA Cc1ccc(C(=O)NC(=S)NC2CCCC2)c(Cl)c1 359599 PKHBRCFMRKKFBE-UHFFFAOYSA-N 296.823 3.195 0 50 CGAA COC(=O)c1ccccc1C(=O)Nc1c(C)cccc1C 398544 DYPUBJRDJAYHLO-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA Cc1csc(NC(=O)c2ccc(Br)o2)n1 474033 JOEHZUHLRDWKBK-UHFFFAOYSA-N 287.138 3.059 0 50 CGAA Fc1cc(F)c(I)c(Cl)c1 67794417 FCGGRCAGASFINA-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA O=C(Nc1ccccc1)OCCOc1ccccc1 1597772 UQBMHYREWDMIHR-UHFFFAOYSA-N 257.289 3.314 0 50 CGAA Cc1cnnc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1C 2356143228 ZKSBKIVNKRUXNX-OAHLLOKOSA-N 297.402 3.154 0 50 CGAA COc1ccc(-n2nc(-c3ccc(F)cc3)cc2N)cc1 2532561 QQTPARSTQLBZAJ-UHFFFAOYSA-N 283.306 3.269 0 50 CGAA Cc1ccccc1NC(=O)N1CCN(c2ccccc2)CC1 2532778 HQRSHCKLBGFOOE-UHFFFAOYSA-N 295.386 3.349 0 50 CGAA C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O 3815432 QZZRQURPSRWTLG-WOVZSMEKSA-N 288.387 3.100 0 50 CGAA in-vitro COC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 3958857 HHTOADMCXGJPEN-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA Cc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)cc1 4713289 OYMGFMUOGUBODI-AWEZNQCLSA-N 269.344 3.251 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2nccs2)c1C 6706865 DJMWSASMFFOMJZ-UHFFFAOYSA-N 296.417 3.178 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)N(C)c1ccccc1 6931423 JOCQMAMJFDGPJU-GFCCVEGCSA-N 273.307 3.256 0 50 CGAA Cc1c(F)cccc1-c1ccc(CNCc2ccnn2C)o1 225392438 PRKHSLOJGNPGLJ-UHFFFAOYSA-N 299.349 3.417 0 50 CGAA C[C@@H](C(=O)NCC1=CCCCC1)n1cnc2ccccc21 67884205 GFXAIAGWUFKPDV-ZDUSSCGKSA-N 283.375 3.214 0 50 CGAA O=C(Nc1ccc(F)cc1NC1CC1)c1cncs1 346491926 ILQIQHOHXJOQKX-UHFFFAOYSA-N 277.324 3.109 0 50 CGAA O=C(NCc1n[nH]c2c1CCC2)c1cc2ccccc2s1 67816934 PMMOOBSHSNPQKF-UHFFFAOYSA-N 297.383 3.043 0 50 CGAA Fc1ccc(CNc2nnc3ccccn23)cc1Cl 20560695 CWGFFWFCQSWFLC-UHFFFAOYSA-N 276.702 3.134 0 50 CGAA CC(=O)c1cccc(CN(C)Cc2ccncc2C)c1 67975530 SQGIAHQEPFODQJ-UHFFFAOYSA-N 268.360 3.225 0 50 CGAA C[C@@H](C(=O)N1CCCC[C@@H]1c1noc(C2CC2)n1)C1CC1 363363325 WFCMHKRVDJYQCT-ZWNOBZJWSA-N 289.379 3.047 0 50 CGAA Cc1cc2c(ncn2Cc2ccccc2)c(N)c1C 2559805 UWLSNPMJCAOQPQ-UHFFFAOYSA-N 251.333 3.284 0 50 CGAA Cc1nc[nH]c1-c1nccn1-c1cnc2ccccc2c1 72150899 OHJNXGSMGPEKAF-UHFFFAOYSA-N 275.315 3.119 0 50 CGAA CCCc1cc(C(=O)N(C)Cc2ccncc2C)ccn1 71756890 BBZPAVCQLAYPFN-UHFFFAOYSA-N 283.375 3.010 0 50 CGAA CSc1ccc(-c2ccc(CNC(C)=O)cn2)cc1 215239821 QQCKBRLDMLNOPG-UHFFFAOYSA-N 272.373 3.107 0 50 CGAA Cc1ccc(C(=O)Nc2cnc3c(c2)CCCC3)nc1C 334136766 ZAEJUWHPARPYHZ-UHFFFAOYSA-N 281.359 3.225 0 50 CGAA O=C1CCc2cc(Br)c(Br)cc21 237994353 HXZOVINLHZFQFM-UHFFFAOYSA-N 289.954 3.341 0 50 CGAA C[C@H](OCC1CC1)C(=O)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1 241707112 QMSIQDYJEODHES-QCEMKRCNSA-N 279.424 3.277 0 50 CGAA O=C(O)Cc1csc(Nc2cccc3ncccc23)n1 133823094 VHLZCHVILYHSRT-UHFFFAOYSA-N 285.328 3.062 0 50 CGAA CNc1nc(N2CCCCCC2)nc2ccccc12 41146797 CSKZSOAQUQFLJM-UHFFFAOYSA-N 256.353 3.052 0 50 CGAA CCC[C@H](C)C(=O)N1CCC(c2nccn2CC)CC1 91793071 YTCNKJSRASCBRV-ZDUSSCGKSA-N 277.412 3.045 0 50 CGAA Cc1cccc([C@@]2(O)CCCN(C(=O)OC(C)(C)C)C2)c1 238512234 ZUNGMQXREPRWJE-QGZVFWFLSA-N 291.391 3.214 0 50 CGAA Cc1nnc(CN(CCC2=CCCCC2)CC2CC2)o1 252482164 CZVPBUSXMPRPBF-UHFFFAOYSA-N 275.396 3.481 0 50 CGAA CC(=O)NC(C)(C)C[C@H](C)NC1(c2cccc(C)c2)CC1 534676958 PBKDZBWQKAGOOQ-AWEZNQCLSA-N 288.435 3.267 0 50 CGAA COC[C@H](C)NC1(Cc2ccc(Cl)cc2)CC1 534640386 NVQLRIMEBYYIKS-NSHDSACASA-N 253.773 3.040 0 50 CGAA O=C1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1 261361065 AGHHORUMQZMFMQ-QGZVFWFLSA-N 265.356 3.245 0 50 CGAA CC(C)[C@H](NC(=O)CCC(F)(F)F)c1cccnc1 299783274 ZTPKQILPBWRCAR-LBPRGKRZSA-N 274.286 3.237 0 50 CGAA CC1=C(c2ccccc2)[C@H]1C(=O)NC(C1CC1)C1CC1 584894175 PCEIGNJDJMGURD-INIZCTEOSA-N 267.372 3.395 0 50 CGAA COc1ccc2[nH]c(CNC(=O)C[C@H]3C=CCC3)cc2c1 670450907 WRGGIVUAHWLRFF-LBPRGKRZSA-N 284.359 3.149 0 50 CGAA C[C@H](NC[C@@H]1CCC=CO1)c1ccccc1-n1cccn1 188573599 PPNIDRFTOQEJNF-GJZGRUSLSA-N 283.375 3.216 0 50 CGAA CCc1oc2ccccc2c1CN(C)CC1(C(=O)O)CC1 583698595 INBHBAPEHDYIFJ-UHFFFAOYSA-N 287.359 3.292 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccccc2OC)cc1 438407 WDHXFGYOGCLVQE-FMIVXFBMSA-N 297.354 3.033 0 50 CGAA Cc1ccc(N2NC3(CCCCCC3)NC2=O)cc1C 14291711 SMUUBTLQQKANJT-UHFFFAOYSA-N 273.380 3.388 0 50 CGAA COc1ccc(NC(=O)c2cc(F)ccc2F)cc1OC 16649486 NYVZUOQWLKYLLN-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA O=C1Nc2ccccc2O[C@@H]1c1ccccc1Cl 19046339 GYUAEQRJXYLTFD-CYBMUJFWSA-N 259.692 3.412 0 50 CGAA CS(=O)(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1 19744478 GNYUBIVCWGNRFT-UHFFFAOYSA-N 298.367 3.147 0 50 CGAA CCn1nncc1CN[C@@H](c1ccccc1Cl)C(C)C 459386045 KLIYWVPXSWYYMX-OAHLLOKOSA-N 292.814 3.438 0 50 CGAA COCCn1cc(-c2ccc(F)c3ccccc23)cn1 1240627957 NCGBMJHCIFJURY-UHFFFAOYSA-N 270.307 3.489 0 50 CGAA Cc1ccc2oc(N3CCC(c4ncccn4)CC3)nc2c1 1262706834 AMHTWQBUFQALQC-UHFFFAOYSA-N 294.358 3.310 0 50 CGAA C[C@@H](NCCCC1(O)CCC1)C(F)(F)c1ccccc1 863984291 QYYJOJOSYWPHAP-CYBMUJFWSA-N 283.362 3.452 0 50 CGAA c1cncc(Oc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)c1 1875385317 QVMJKTICMKGWKN-MGPUTAFESA-N 296.370 3.347 0 50 CGAA CCc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 28580338 LITQQXVRZFNDMV-UHFFFAOYSA-N 275.373 3.074 0 50 CGAA CC[C@H](NC)C(=O)N[C@H](CC(C)(C)C)c1ccccc1 662386756 GVXZLPHYLMJWHN-LSDHHAIUSA-N 276.424 3.278 0 50 CGAA Oc1cc(F)ccc1-c1ccc(-n2cccn2)cc1 67433313 QPAHCCILFOPEOH-UHFFFAOYSA-N 254.264 3.384 0 50 CGAA Cc1ccc(N2N[C@](C)(c3cccs3)NC2=S)cc1 13522365 WEBCOONFHWQNNS-CQSZACIVSA-N 289.429 3.129 0 50 CGAA Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1 51559 SFFZMHWCBNDDQU-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA COc1cc(SC)ccc1C(=O)Nc1ccncc1 372643 PPEQZNIWAAFDHQ-UHFFFAOYSA-N 274.345 3.064 0 50 CGAA Cc1ccccc1NC(=O)CCC(=O)Nc1ccccc1 392994 QTVUVZQZBKKGGN-UHFFFAOYSA-N 282.343 3.352 0 50 CGAA COc1cccc(NC(=O)COc2ccc(C)cc2C)c1 444390 TVABVJJFKWGGGP-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA O=c1c2cccc(Cl)c2nc(S)n1-c1ccccc1 455186 MQQCBJYDALETDN-UHFFFAOYSA-N 288.759 3.328 0 50 CGAA Cc1cccc(NC(=O)CSc2ccccn2)c1 468232 JGRHEOYHAJUPTM-UHFFFAOYSA-N 258.346 3.121 0 50 CGAA Cc1cc(NC(=S)N(C)C)ccc1Br 610275 HPEJKDKKPGXWID-UHFFFAOYSA-N 273.199 3.016 0 50 CGAA Cc1nnc2sc(-c3csc4c3CCCC4)nn12 2706900 PVRJKRPYWFUCNB-UHFFFAOYSA-N 276.390 3.102 0 50 CGAA COc1ccccc1C(=O)NCCOc1ccc(C)c(C)c1 2905563 XTVLOCITEHQERE-UHFFFAOYSA-N 299.370 3.121 0 50 CGAA O=C(NC1=NN(c2ccccc2)CC1)Nc1ccccc1 3131407 XSIMNIXPQLEVJR-UHFFFAOYSA-N 280.331 3.032 0 50 CGAA COc1ccc(C(F)(F)F)cc1NC(=O)C1CCC1 4851250 SMRSNWPGJSUMQC-UHFFFAOYSA-N 273.254 3.453 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccc(C)o1)CC(=O)N2 4855653 UCYSIOYSOBXRAJ-NSHDSACASA-N 287.315 3.079 0 50 CGAA CC[C@H](C)c1ccc(NC(=O)NC2CCN(C)CC2)cc1 6728975 DACUVBKYXDHFGO-ZDUSSCGKSA-N 289.423 3.416 0 50 CGAA COc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 6741923 FGFUWPCNRMXPBF-RYUDHWBXSA-N 262.353 3.205 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1 7504934 BRUOOATYWAGRQI-JTQLQIEISA-N 276.723 3.141 0 50 CGAA CCN1CC[C@H](C(=O)N(Cc2cccc(C)c2)C(C)C)C1 55568958 YXCCMSYRWMDDLS-KRWDZBQOSA-N 288.435 3.074 0 50 CGAA CCOc1ccc(Nc2ncc(C(C)=O)c(C)n2)cc1 9096641 DIHYFXOZDVNUNM-UHFFFAOYSA-N 271.320 3.130 0 50 CGAA Cc1ccc(C)c(NC(=O)CN2CCCC[C@@H]2C)c1 3538822 DKJSBTCYIKKAHC-AWEZNQCLSA-N 260.381 3.116 0 50 CGAA NCc1cccc(C(=O)N[C@H]2CCCc3cc(F)ccc32)c1 252508762 XSYNXQWNXNTIIL-KRWDZBQOSA-N 298.361 3.092 0 50 CGAA Cc1csc(N2CCC[C@H](OCc3cccnc3)C2)n1 77354106 PNOXKVYLZBGPAZ-AWEZNQCLSA-N 289.404 3.032 0 50 CGAA CCOc1ccc(CNC(=O)Cc2cccs2)cc1 72117664 JTXQNEWPJJYOPI-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA Cc1nc(N2CCC3(C2)Oc2ccccc2O3)sc1C 367407251 BWVVJGAXDWLGJW-UHFFFAOYSA-N 288.372 3.138 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1 490702470 BOCNMHDJLBRAAU-UHFFFAOYSA-N 298.386 3.431 0 50 CGAA COc1cccc2c(N3CCC[C@@H](F)C3)nccc12 450496275 AEFYQDYHNCRTQE-LLVKDONJSA-N 260.312 3.182 0 50 CGAA Cc1ccsc1CCCC(=O)NC1(CF)CCOCC1 456064074 UYZTZSDZESYKOO-UHFFFAOYSA-N 299.411 3.014 0 50 CGAA CC1(C)CN(c2ccnc(CO)c2)C[C@H]1c1ccccc1 426474485 YYIVGSZKUZCBAE-KRWDZBQOSA-N 282.387 3.204 0 50 CGAA CS[C@@H]1CCCC[C@@H]1N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 224032870 SAPJVVHQMZAWJD-QNSTZXKLSA-N 269.454 3.064 0 50 CGAA O=C(O)c1cc(C(F)(F)F)nc2ccc(F)cc12 95496315 RVQQIQCSUJBIMH-UHFFFAOYSA-N 259.158 3.091 0 50 CGAA CCCNC(=O)c1ccc(-c2ccc(-n3cccn3)cc2)o1 96152273 GFSDBTYTGYXDTM-UHFFFAOYSA-N 295.342 3.272 0 50 CGAA Cc1nc(C(=O)N2CCC[C@@H]2c2ccco2)cs1 96163476 XBMLVJCFXUIKFH-LLVKDONJSA-N 262.334 3.022 0 50 CGAA Cc1ccc2ncccc2c1-c1ccc(F)c(C(N)=O)c1 96163625 NKHBNKGXVAAHOQ-UHFFFAOYSA-N 280.302 3.448 0 50 CGAA CCCCn1nc(C)nc1-c1ccc2nc(C)[nH]c2c1 96162330 HMKRIJZCOKLROA-UHFFFAOYSA-N 269.352 3.238 0 50 CGAA CN(CCCn1cccn1)Cc1coc(-c2ccccc2)n1 823716267 GWOUGFWNMPOGGF-UHFFFAOYSA-N 296.374 3.060 0 50 CGAA Cc1cc(C)nc(CN2CC[C@@H](c3ccc(F)cc3)C2)n1 670450455 YLVALMUIQNKADQ-OAHLLOKOSA-N 285.366 3.222 0 50 CGAA CCn1c(C)cc2cc(NC(=O)Cc3cc(C)no3)ccc21 952986160 XDMCPGDHZMRFMR-UHFFFAOYSA-N 297.358 3.447 0 50 CGAA CC[C@H](C)Cc1nc(-c2cc(C)c(C)nc2O)n(CC)n1 952868452 OXWWNWBPNPWBTQ-JTQLQIEISA-N 288.395 3.271 0 50 CGAA Cc1ccc2c(c1)OCCC[C@@H]2NCc1c[nH]nc1C 170591539 UBOHZYTYTUDPCK-HNNXBMFYSA-N 271.364 3.030 0 50 CGAA Fc1cnccc1NCc1c[nH]nc1-c1ccccc1F 192150852 YMGRZAKINQCSTO-UHFFFAOYSA-N 286.285 3.362 0 50 CGAA Cc1cc(C)cc(CNC(=O)NC[C@H]2CCC[C@H](C)O2)c1 661720305 AEYNEBMGFQFJST-GOEBONIOSA-N 290.407 3.060 0 50 CGAA Cc1cncc(-c2cc(OC(F)(F)F)ccc2O)n1 1244456423 ROAIZEONGYXGBU-UHFFFAOYSA-N 270.210 3.056 0 50 CGAA C[C@H](NC[C@H](C)CCO)C1(c2ccccc2)CCC1 1616182494 WRLQBCQQVIXSIT-CABCVRRESA-N 261.409 3.105 0 50 CGAA COC(=O)C1([C@@H](O)c2ccc(Cl)cc2)CCCCC1 1117138 HAFHDBYKTJIPLI-ZDUSSCGKSA-N 282.767 3.497 0 50 CGAA COc1ccc(-c2nccn2CCC(C)(C)O)cc1Cl 1857666820 XWBHOXPBASOUNY-UHFFFAOYSA-N 294.782 3.373 0 50 CGAA Cn1ccnc1NC(=O)C[C@H](c1ccccc1)c1ccco1 1529147004 SPSYTNHTRSRUTO-CQSZACIVSA-N 295.342 3.174 0 50 CGAA CC(C)CC1(CNc2nccc(N(C)C)n2)CCC1 1529144046 FGZNRHOPVBMPCV-UHFFFAOYSA-N 262.401 3.171 0 50 CGAA CCc1sc(-n2cccc2)nc1C(=O)N[C@@H](C)CC 1565524209 GDCRGLDSXXQNFI-JTQLQIEISA-N 277.393 3.025 0 50 CGAA COc1ccc(CNc2ccc3c(c2)OCO3)cc1 5699007 AYCUTXDFVBPILW-UHFFFAOYSA-N 257.289 3.036 0 50 CGAA CCc1ccc(-c2nc3sccn3c2C=O)cc1 11757396 LKNSTDZBILYXJI-UHFFFAOYSA-N 256.330 3.438 0 50 CGAA O=C1CC(c2ccccc2)=Nc2nc3ccccc3n21 17778047 XJEYTOUHAUHFKJ-UHFFFAOYSA-N 261.284 3.201 0 50 CGAA CC[n+]1ccc(/C=C\c2ccc(OC)c(OC)c2)cc1 4582360 VSODYXSTXPSSIK-WAYWQWQTSA-N 270.352 3.182 0 50 CGAA CC(C)(C)OC(=O)c1ccccc1Br 3122480 ZELNHJFYEDOWLF-UHFFFAOYSA-N 257.127 3.404 0 50 CGAA in-vitro O=C(O)CCC(=O)Nc1ccc2c(c1)oc1ccccc12 4084510 JHRGJUDRQJKHAB-UHFFFAOYSA-N 283.283 3.389 0 50 CGAA CC(C)c1cc(C(=O)N2CC[C@@H](Nc3ccccc3)C2)no1 163123276 VTPAKARJNPFIHM-CQSZACIVSA-N 299.374 3.125 0 50 CGAA C=CC(=O)NCc1cc(-c2ccc(OC)cc2)cs1 1120459841 OOAYAUGRHOWGRQ-UHFFFAOYSA-N 273.357 3.226 0 50 CGAA Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19536646 UZIYLIRBEDSOPG-UHFFFAOYSA-N 280.415 3.313 0 50 CGAA COc1ccccc1C(=O)Nc1ncc(C2CC2)s1 1875265947 ATNCUCWKNKIQHU-UHFFFAOYSA-N 274.345 3.281 0 50 CGAA CC1(C)CCc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2O1 1875379287 PJZSPWYLHRRXNV-HNAYVOBHSA-N 287.403 3.263 0 50 CGAA CC(C)Cc1ccc(CNc2ccc3nn[nH]c3c2)cn1 893142756 FIRWCNRSOZQVPX-UHFFFAOYSA-N 281.363 3.164 0 50 CGAA COc1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1 67261 WCNWGJXFJDMLIO-INIZCTEOSA-N 285.368 3.474 0 50 CGAA O=C(O)c1cc(-c2ccco2)nc2ccc(F)cc12 421767 YOZXLJZXXYVCFI-UHFFFAOYSA-N 257.220 3.332 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)NCc2ccncc2)cc1 441810 ZFPMWGOPKGHYON-UHFFFAOYSA-N 298.386 3.074 0 50 CGAA O=S(=O)(Nc1ccc(F)cc1)c1ccc(Cl)s1 469492 MKKZOKYBIJSRCH-UHFFFAOYSA-N 291.756 3.341 0 50 CGAA CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1 859597 AHEBIJNECBRXCG-UHFFFAOYSA-N 293.735 3.007 0 50 CGAA CC(C)(C)OC(=O)NC1(C(=O)O)CCCCCCC1 1433080 ZQWWOQXTYXFBKX-UHFFFAOYSA-N 271.357 3.079 0 50 CGAA COc1ccc(-c2[nH]c(=O)[nH]c2-c2ccc(OC)cc2)cc1 1634076 JOTSGKDUQMLZLE-UHFFFAOYSA-N 296.326 3.054 0 50 CGAA CCC(=O)c1ccccc1OCCN1CCCCC1 3621501 JPFNFBBOBIUQNO-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 4484399 PNPLXDJIYLEQKU-WBMJQRKESA-N 283.327 3.162 0 50 CGAA CC(C)(C)c1oc(C(=O)O)cc1COCC(F)(F)F 4840417 WJUFEPDHXWFTFN-UHFFFAOYSA-N 280.242 3.354 0 50 CGAA O=C(Cc1ccc(-c2ccccc2)cc1)NC1CC1 8518964 ZAJNZNSBPODDOQ-UHFFFAOYSA-N 251.329 3.175 0 50 CGAA C[C@H](CNCc1ccc(C(=O)O)cc1)c1ccccc1 10475235 DZKWFECYIDIGDE-CYBMUJFWSA-N 269.344 3.278 0 50 CGAA Cc1cc(N2CCCO[C@@H](C)C2)nc(-c2cccs2)n1 413118908 MMGMJQUZDRFINZ-LBPRGKRZSA-N 289.404 3.129 0 50 CGAA C[C@H](NC(=O)COc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 101708450 REHPDLBEJOABFJ-RZLSGREXSA-N 273.376 3.006 0 50 CGAA C[C@H](CN1CCC[C@@H](c2ccccc2)C1)n1ccnc1 20869532 ISLITEYWWXXSMI-NVXWUHKLSA-N 269.392 3.324 0 50 CGAA CN(C)c1ccc([C@@H]2OC(=O)c3ccccc32)cc1 34306760 XBGHDTRESKVJLM-HNNXBMFYSA-N 253.301 3.012 0 50 CGAA CC(=O)c1cccc(NC(=O)N2C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 252672368 QACNFHBBKNAGHE-WMHQRMGPSA-N 284.359 3.151 0 50 CGAA Clc1ccccc1-n1cc(CN2CCSCC2)cn1 216474911 IRRPHPMCGJVGSQ-UHFFFAOYSA-N 293.823 3.075 0 50 CGAA OCc1ccc(NCc2csc3ccccc23)nc1 253420342 WJJFVBJYUYHDEF-UHFFFAOYSA-N 270.357 3.401 0 50 CGAA Cc1sc2ncnc(SCn3cccn3)c2c1C 253400490 LMSREPQYEQDDMR-UHFFFAOYSA-N 276.390 3.254 0 50 CGAA COc1ccc(CN(C(=O)C(F)F)[C@@H](C)C2CC2)cc1 328597597 HWYSQGPXBBMNQM-JTQLQIEISA-N 283.318 3.087 0 50 CGAA CSc1ccccc1C(=O)N(C)C[C@@H]1CCCCO1 219741144 GGWNVKDDDAUEAH-LBPRGKRZSA-N 279.405 3.050 0 50 CGAA CC(C)SCCN1CCCC[C@H]1CCc1nccn1C 77451973 JYTVOINLBYPEED-HNNXBMFYSA-N 295.496 3.349 0 50 CGAA Cn1ccc2cc(C(=O)Nc3nnc(C4CC4)s3)ccc21 40266998 BKXZCLOYDNQFFY-UHFFFAOYSA-N 298.371 3.160 0 50 CGAA c1cnc2c(c1)nc(C1CCCCC1)n2C1CCNCC1 49454777 JJMHPDBESMKVGL-UHFFFAOYSA-N 284.407 3.404 0 50 CGAA COc1ccc(F)c(-c2cc(N3CCCCC3)ncn2)c1 426689949 SXJRHGPEHHKQAN-UHFFFAOYSA-N 287.338 3.282 0 50 CGAA Cc1csc([C@H]2CN(c3ccncc3Cl)CCO2)n1 176888983 WGRCBYVRLYJORW-GFCCVEGCSA-N 295.795 3.078 0 50 CGAA O=C1OC2(CCCC2)C(=O)N1Cc1cnc2ccccc2c1 289782880 MTCACRGYWMKRTL-UHFFFAOYSA-N 296.326 3.026 0 50 CGAA O=C(NC[C@H]1CCOC1)c1cccc(Oc2ccccc2)c1 41375843 HTMILVSVKVWZNJ-CQSZACIVSA-N 297.354 3.245 0 50 CGAA C[S@@](=O)c1ccc(Br)cc1C(F)(F)F 97756656 OVUFDSAGFWUZHN-AWEZNQCLSA-N 287.100 3.205 0 50 CGAA CCNc1ccc(-c2cccc([C@H](C)OC)c2)nn1 96180245 IQECRNMOUMMYIW-NSHDSACASA-N 257.337 3.283 0 50 CGAA CC1(C)CCC(=O)c2[nH]c3ccc(C(=O)O)cc3c21 95835421 HAVPFQJAHSEQAC-UHFFFAOYSA-N 257.289 3.120 0 50 CGAA CC(C)NC(=O)c1ccnc(-c2cccc(F)c2)c1 97098972 BMHPCTFXWJNRDC-UHFFFAOYSA-N 258.296 3.026 0 50 CGAA CCC(=O)c1ccc(-n2cc(Br)cn2)cc1 232932618 QHTNSWCBRAMHMU-UHFFFAOYSA-N 279.137 3.228 0 50 CGAA CO[C@@H](C)c1cccc(-c2cc(N3CCCC3)nc(N)n2)c1 97475521 PBRFUMBQYBETTB-LBPRGKRZSA-N 298.390 3.033 0 50 CGAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]2CCCC[C@H]21 250586580 GHHISGFNVINWNL-TUAOUCFPSA-N 283.368 3.029 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2cccc(F)c2)c1 16578865 SRHVEVIJMKJAKQ-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)C[C@H](C)n1ccnc1C 299778598 GREVDTCBRPQAOB-LBPRGKRZSA-N 289.379 3.093 0 50 CGAA C[C@H](NC(=O)c1ccc(Cl)cn1)C1=CCCCC1 825562268 OWGKWKIIEHNBIK-JTQLQIEISA-N 264.756 3.354 0 50 CGAA CN1CCCCC[C@H]1c1ncnn1C1Cc2ccccc2C1 670471123 SNQURTHDWSDYHK-KRWDZBQOSA-N 296.418 3.165 0 50 CGAA CCc1ccnc(C(=O)N2CCCC[C@@H]2c2cc(C)[nH]n2)c1 1558568990 FRHXUQYYYZELKZ-MRXNPFEDSA-N 298.390 3.043 0 50 CGAA CC(C)Oc1cccc(C(=O)N2CCc3ccccc3C2)n1 168466324 URFXEWIVMHTUPC-UHFFFAOYSA-N 296.370 3.067 0 50 CGAA Cc1ccc(F)c(CNCc2ccc(C(=O)O)cc2)c1 170090890 QGBICDWGKJBHQR-UHFFFAOYSA-N 273.307 3.122 0 50 CGAA CC[C@H]1Cc2ccccc2CN1Cc1c[nH]c(C(=O)OC)c1 170597319 YOOAZVYJKVVLHR-INIZCTEOSA-N 298.386 3.138 0 50 CGAA Cc1nc(CCCC(=O)Nc2ccc(O)cc2F)cs1 170593592 DKCJPVYNZCDAHC-UHFFFAOYSA-N 294.351 3.258 0 50 CGAA CCOC(=O)C1CCN(Cc2ccc(SC)cc2)CC1 238444 GHDSWRNVQQPRJN-UHFFFAOYSA-N 293.432 3.184 0 50 CGAA CCN(CC)C[C@H](O)COc1cc(C)ccc1C(C)C 448202 NUQFHLKIXBFAEF-HNNXBMFYSA-N 279.424 3.200 0 50 CGAA CN(CC[C@H]1CCCCO1)c1ncnc2ccsc12 1506401048 BLTJHPKROHSNJK-LLVKDONJSA-N 277.393 3.087 0 50 CGAA Brc1cccc(O[C@@H]2CCCCO2)c1 400100 YDIPSMGGPVMCHP-LLVKDONJSA-N 257.127 3.355 0 50 CGAA in-vitro CSc1cccc(CN(C)C(=O)[C@H](C)OC(C)C)c1 1529159443 QVTADLNSWALBAX-LBPRGKRZSA-N 281.421 3.180 0 50 CGAA CCc1cnccc1[C@H](C)NC(=O)c1sccc1F 345218725 LLHKPGLOYDPWAV-VIFPVBQESA-N 278.352 3.336 0 50 CGAA CCC[C@@H](Nc1nnc(CN(C)C)o1)c1ccccc1 1772712187 JEDGVJGBKAECKE-CYBMUJFWSA-N 274.368 3.085 0 50 CGAA O=C1CCCCCCCCCC[C@H]1C1OCCO1 5282843 IWOUJVASWZCMLJ-CYBMUJFWSA-N 254.370 3.459 0 50 CGAA CC[C@H](C)NS(=O)(=O)c1cc(C(C)(C)C)ccc1OC 11614038 AHZIIJIKEVUOGC-NSHDSACASA-N 299.436 3.070 0 50 CGAA COc1ccccc1OC(=O)/C=C/c1ccccc1 12584419 SYKAZDSPTNFPJX-VAWYXSNFSA-N 254.285 3.314 0 50 CGAA COc1cc(CNCc2ccc(F)cc2F)cc(OC)c1 16671262 SEHSPQFPJZUEEH-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA OCCN(Cc1ccccc1)Cc1cccc(Cl)c1 761374 JCLYGGZHAXSCJB-UHFFFAOYSA-N 275.779 3.335 0 50 CGAA CC(C)C[C@@H](Cc1cccc(-c2cnc(N)nc2)c1)C(=O)O 901052992 OXNZAXVEVKNRMF-AWEZNQCLSA-N 299.374 3.015 0 50 CGAA Cc1cc(C)c(CC(=O)Nc2cnn(C)c2C2CC2)s1 907444632 MKRZFHDOECWJHR-UHFFFAOYSA-N 289.404 3.157 0 50 CGAA c1cnc(N[C@H]2CC[C@H](c3nc(C4CCC4)no3)CC2)cn1 923824879 UBPKCNKSEFDGGP-JOCQHMNTSA-N 299.378 3.265 0 50 CGAA C[C@H](NC1CCN(C)CC1)c1cc(-c2ccccc2)no1 863982340 DDHHUVNVUOQXRD-ZDUSSCGKSA-N 285.391 3.086 0 50 CGAA N[C@@H]1CCc2c(-c3ccnn3C3CCC3)cccc21 724446593 SKXVWBXBIHIAPY-OAHLLOKOSA-N 253.349 3.221 0 50 CGAA c1ccc2c(c1)CC1(CCCCC1)N=C2N1CCOCC1 39122 WOAIHYHDHGOIQN-UHFFFAOYSA-N 284.403 3.024 0 50 CGAA COc1ccc([C@@H]2CC(=O)c3ccccc3O2)cc1 57967 QIUYUYOXCGBABP-INIZCTEOSA-N 254.285 3.402 0 50 CGAA biogenic,in-vivo Cc1ccc(S(=O)(=O)N(C)c2ccccc2)c(C)c1 399892 IQANYRDJGYXLFE-UHFFFAOYSA-N 275.373 3.129 0 50 CGAA Cn1c2ccccc2n2c(C=O)c(-c3ccccc3)nc12 432167 FYSAWKRHQHVHIY-UHFFFAOYSA-N 275.311 3.306 0 50 CGAA Cc1ccc(Cn2c(C=O)nc3ccccc32)cc1 572705 GHLJKKLRCGLZRL-UHFFFAOYSA-N 250.301 3.206 0 50 CGAA CCC(=O)Nc1ccc(Br)c(C)c1C 1004636 WVNOSDYBHKCPEZ-UHFFFAOYSA-N 256.143 3.414 0 50 CGAA COc1ccccc1NC(=O)CCN(C)Cc1ccccc1 2784487 BIALCXHECCVXBO-UHFFFAOYSA-N 298.386 3.156 0 50 CGAA Cc1ccccc1[C@@]1(CC(=O)O)CCOC(C)(C)C1 6697139 FEWSPNWWSCIPBX-MRXNPFEDSA-N 262.349 3.297 0 50 CGAA COc1ccc(NC(=O)N[C@H]2CCCC[C@H]2C)cc1 6698467 WHIQQIZFVLSXMT-RISCZKNCSA-N 262.353 3.395 0 50 CGAA Cc1cccc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1 6702724 KAAUSMCYMDRKSF-UHFFFAOYSA-N 280.283 3.441 0 50 CGAA CC(C)(C)CC(C)(C)NS(=O)(=O)c1cccs1 7376086 LYBUGCNBOVFEMG-UHFFFAOYSA-N 275.439 3.241 0 50 CGAA CC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1 8016208 BBWDXHPXLNPMPZ-UHFFFAOYSA-N 266.300 3.345 0 50 CGAA C[C@H](N[C@H]1CCCSC1)[C@@H]1COc2ccccc21 221787764 OYAVTYDDOOTBEU-OBJOEFQTSA-N 263.406 3.036 0 50 CGAA CCSCCN(Cc1ncnn1CC)C1CCCCC1 55386063 DQAVONIAZIUZIT-UHFFFAOYSA-N 296.484 3.186 0 50 CGAA Cc1ccc(C(N)=O)cc1-c1cccc(-c2cc[nH]n2)c1 20560618 XVXKJMSCFNIGKA-UHFFFAOYSA-N 277.327 3.151 0 50 CGAA CC(C)=Cc1c(-c2ccccc2)ncn1CCCO 65435335 FASYZDOZPRSIIP-UHFFFAOYSA-N 256.349 3.356 0 50 CGAA CCc1c(C(=O)N[C@H](C)Cc2cc(C)n[nH]2)csc1C 67851661 VBNXOXAIHBSTDJ-SECBINFHSA-N 291.420 3.011 0 50 CGAA COC(=O)c1cccc2ccc(Br)cc12 116816349 QEZPVWDBENUTLR-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA CCc1cc(NC(=O)N2CCC(C)(CO)CC2)ccc1F 352071140 XPRQNFQZZTWXEV-UHFFFAOYSA-N 294.370 3.014 0 50 CGAA COC(=O)c1sccc1NC(=O)c1sccc1C 355944 QEOMXUIPFXSQLF-UHFFFAOYSA-N 281.358 3.157 0 50 CGAA CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1ccccn1 72137453 VXHPZFKBQWBCKA-AWEZNQCLSA-N 298.386 3.289 0 50 CGAA CC(C)n1ccc(=O)nc1SCCCCCF 252504008 VHUMQYIWTVRZOA-UHFFFAOYSA-N 258.362 3.056 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)O)c1 2582920 QNRXWUBPCIBQMX-UHFFFAOYSA-N 271.700 3.385 0 50 CGAA Cc1ccc(/C=C/C(=O)N(C)Cc2cccc(F)c2)o1 120872929 KQDHMTURNIWSIC-CMDGGOBGSA-N 273.307 3.399 0 50 CGAA Cc1nc2c(c(N3CCC[C@@H]3c3cccnc3)n1)CCCC2 364925193 UFBKIIRCBLJOGQ-QGZVFWFLSA-N 294.402 3.400 0 50 CGAA CC(C)c1nc(CN(C)Cc2cccc3[nH]ccc23)no1 215371702 RKBXPRUJRXNXQL-UHFFFAOYSA-N 284.363 3.306 0 50 CGAA Cc1ccc(Sc2ccc(CN3CC[C@H](N)C3)o2)cc1 215503548 SSWCHZGNNNVNII-ZDUSSCGKSA-N 288.416 3.272 0 50 CGAA O=C(c1cccc2ccccc12)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 374093767 NRZWMIFAIVQREY-WNRNVDISSA-N 293.366 3.089 0 50 CGAA C[C@@H](O)c1cccc(Nc2nc(N)c3ccccc3n2)c1 41146335 BISFIEOFGFQXAZ-SNVBAGLBSA-N 280.331 3.009 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2cc(C)oc2C)cn1 222342509 YMDTVMMHQSHNRA-LLVKDONJSA-N 258.321 3.091 0 50 CGAA O=C(NC1CCCCC1)c1cc(O)ccc1Cl 226433232 COQQQOATHIKPDJ-UHFFFAOYSA-N 253.729 3.108 0 50 CGAA CC(C)c1nccc(C(=O)N[C@H](C)C2=CCCCC2)n1 426491352 CYNFTLHAQXYCEO-GFCCVEGCSA-N 273.380 3.219 0 50 CGAA COC(C)(C)C(=O)N(C)Cc1cc2ccccc2s1 97655505 LZDHVRFRGSFCOC-UHFFFAOYSA-N 277.389 3.285 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC(F)(F)[C@@H](CO)C1 291023048 AODZXFUBOLKFRH-BMQCOBNYSA-N 281.346 3.039 0 50 CGAA O[C@@]12CCCN=C1c1ccccc1[C@H]2c1ccccc1 96027455 GKLRTINMVSRVOP-SJLPKXTDSA-N 263.340 3.146 0 50 CGAA Cc1nnc(CN2CC[C@H](c3cccc(Cl)c3)C2)s1 336131968 RFNKPFSRCMYWGU-LBPRGKRZSA-N 293.823 3.489 0 50 CGAA COCOc1c(Cl)cc(F)c(F)c1Br 585672399 MKXGPWSIGBZXJZ-UHFFFAOYSA-N 287.487 3.363 0 50 CGAA CC/C=C(/CN[C@H]1CC(=O)N(CCC)C1)c1ccccc1 952873500 ZSGCMVNYIWMZFI-KZRVJCNKSA-N 286.419 3.081 0 50 CGAA CCN(C[C@H]1CCCCO1)C(=O)/C=C/c1ccccc1 952962479 BSVBGXOYIKJTPJ-LPQFERQCSA-N 273.376 3.117 0 50 CGAA Cc1cc2cc(NC(=O)[C@@H]3CC(C(C)C)=NO3)ccc2o1 952869274 ODJGGFYTIOMYCT-HNNXBMFYSA-N 286.331 3.481 0 50 CGAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc(Cc2ccoc2)n1 190373146 QWMXYRXSWIGGKS-AAEUAGOBSA-N 276.336 3.172 0 50 CGAA CC[C@H](Nc1cccc(Oc2ccccn2)c1)C(=O)OC 192854314 RAQUMQCFSCIPJH-AWEZNQCLSA-N 286.331 3.237 0 50 CGAA CC[C@H](NC(=O)NCC1(SC)CCC1)c1nccs1 194981161 NNOSRSHRMKLWDD-JTQLQIEISA-N 299.465 3.179 0 50 CGAA CN(C[C@H]1CCCOC1)c1nccc2sccc12 584906773 PEOWTVSDCSDRMU-LLVKDONJSA-N 262.378 3.159 0 50 CGAA Cc1c[nH]cc1C(=O)Nc1ccccc1N(C)C(C)C 571753871 PWHXIXCISCHLCW-UHFFFAOYSA-N 271.364 3.420 0 50 CGAA CC(C)(C)C(=O)NCc1ccc(C(F)(F)F)cc1 5383555 MWBCRSJVZMERLT-UHFFFAOYSA-N 259.271 3.368 0 50 CGAA Cc1ccc(C(=O)N2CCCC[C@H]2C)c(F)c1F 2854728 BZKPXPZLGDZELL-SNVBAGLBSA-N 253.292 3.288 0 50 CGAA COc1ccc(NC(=O)c2cccc(F)c2)c(C)c1 4842327 NXURLUPHXMRSTB-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA C[C@H]1CC(C)(C)CN1c1ncc(C(=O)N(C)C)cc1Cl 334715573 NZXGFEUCAKKZAM-JTQLQIEISA-N 295.814 3.062 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2cccnc2)c1 13710427 CIVRVDQMCDCURZ-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA CCOc1ccc(Cl)cc1CSc1ncn[nH]1 18205796 BIPZSUYDPTWOKD-UHFFFAOYSA-N 269.757 3.149 0 50 CGAA Fc1cccc2ccc(-c3nccn3C[C@@H]3CCCO3)nc12 1857691476 MSKHNKDXHIQYSY-ZDUSSCGKSA-N 297.333 3.416 0 50 CGAA O=C(Nc1ccc(F)cc1)c1ccc2nsnc2c1 51622 OHLIGSGFQSXILN-UHFFFAOYSA-N 273.292 3.083 0 50 CGAA Cc1ccccc1CC(=O)c1ccc(O)c(C)c1O 239700 KWMBRYDKQLGWFA-UHFFFAOYSA-N 256.301 3.140 0 50 CGAA O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCCCC3 4626243 IWIHIMYAYODMPA-UHFFFAOYSA-N 266.391 3.306 0 50 CGAA CO[C@@H]1CC[C@@H]1CC(=O)Nc1ccc(OCC2CC2)cc1 2325804463 QSWQGDNYVFKNCU-CZUORRHYSA-N 289.375 3.229 0 50 CGAA COc1ccc(NC(=S)NC2CCCCC2)cc1 98564 LIIDSYLDBCESRG-UHFFFAOYSA-N 264.394 3.314 0 50 CGAA Cc1ccc(NC(=O)CCOc2ccccc2)cc1 133012 ZMSLZLKPSGBJOJ-UHFFFAOYSA-N 255.317 3.403 0 50 CGAA C[C@@H](NC(=O)c1csc2ccccc12)[C@@H]1CCCO1 1055064 VFJZHAMAJONNBG-MFKMUULPSA-N 275.373 3.199 0 50 CGAA CCOC(=O)COc1ccc(C)cc1C(C)(C)C 1059691 HIIFEHULDWFPQP-UHFFFAOYSA-N 250.338 3.234 0 50 CGAA Brc1ccc(OCCCn2ccnc2)cc1 3106044 ZZUJNIDWLXPHAZ-UHFFFAOYSA-N 281.153 3.115 0 50 CGAA CC[C@H](Oc1cccc(C)c1)C(=O)Nc1nccs1 4512874 VXULPCUWEUQIJT-LBPRGKRZSA-N 276.361 3.248 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 4842512 YWUIREZIYLJWOE-KGLIPLIRSA-N 281.355 3.432 0 50 CGAA CCN(CC)CCOc1ccc(Br)cc1C 4845203 QTXCKWVJNLIFSZ-UHFFFAOYSA-N 286.213 3.478 0 50 CGAA COc1ccc(C)cc1NC(=O)c1ccc2c(c1)OCCO2 6395675 FLDJBLFCQRDMBQ-UHFFFAOYSA-N 299.326 3.027 0 50 CGAA c1ccc(CC[C@@H]2CN(C3CCCC3)CCO2)cc1 55134238 DFHQZLAGYSCOTH-QGZVFWFLSA-N 259.393 3.263 0 50 CGAA Cc1ccc(N[C@@H](c2ccccc2)c2nc[nH]n2)cc1 343660292 IXEWBCVTJRGHNU-HNNXBMFYSA-N 264.332 3.315 0 50 CGAA O=C(O)c1ccc(Oc2cccc(Br)c2)nc1 22171920 ZPYHFZDCAZOSBO-UHFFFAOYSA-N 294.104 3.335 0 50 CGAA CC[C@@H](NC(=O)Cc1cc(F)ccc1C)c1ccccn1 67855550 OZNJEHFNQCALKV-OAHLLOKOSA-N 286.350 3.339 0 50 CGAA Clc1cnc(N[C@@H]2C[C@H]3CC[C@H]2O3)c(Cl)c1 250776889 PVMFOQVFCSHKOJ-SZEHBUNVSA-N 259.136 3.120 0 50 CGAA CCOc1ncccc1C(=O)OCc1cccc(C(C)=O)c1 119442152 WDMNMIVDGGFYOO-UHFFFAOYSA-N 299.326 3.040 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)NCc2nc(C)c(C)o2)C1(C)C 119508360 IGMSJDFBCVOYTK-TZMCWYRMSA-N 276.380 3.146 0 50 CGAA Fc1c(Br)cccc1Br 71792119 GPPYYGWYUFOWSR-UHFFFAOYSA-N 253.896 3.351 0 50 CGAA in-vitro Cc1ccc(NC(=O)c2cc3c([nH]c2=O)CC[C@@H](C)C3)cc1 71384659 HJLISDYKDLLPOO-GFCCVEGCSA-N 296.370 3.060 0 50 CGAA CCc1c(C)nc2ccccc2c1NC(=O)c1cocn1 153466150 UURPSQJRBUFHIV-UHFFFAOYSA-N 281.315 3.346 0 50 CGAA CC(C)Oc1ccc([C@H]2CCC[C@@H]2NCC(=N)O)cc1 328588585 JKDZYZIJBQNIIF-CABCVRRESA-N 276.380 3.235 0 50 CGAA Cc1ccc(CNC[C@@H]2CCCO2)c(Br)c1 125917969 IZYAYNHASGGCAC-LBPRGKRZSA-N 284.197 3.026 0 50 CGAA CSCCCNC(=O)[C@@H](C)Sc1ccc(C)cc1 123565578 RGBFTYVHOIJCBY-GFCCVEGCSA-N 283.462 3.345 0 50 CGAA Cc1nc(=O)c(Cl)c(-c2cc3ccccc3o2)[nH]1 215552256 RQDZOTVIFZNYBA-UHFFFAOYSA-N 260.680 3.145 0 50 CGAA Cc1ccnc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)n1 71775924 OZVZLEIYMYIUAM-MRXNPFEDSA-N 297.402 3.232 0 50 CGAA O=C(NC[C@@H]1CCOC1)c1ccccc1-c1ccccc1F 218986848 VAWBTHMEUNRHMU-ZDUSSCGKSA-N 299.345 3.259 0 50 CGAA CC(C)COc1ncccc1-c1nc(-c2ccccn2)no1 284924794 BUFKHMCCGXPFDC-UHFFFAOYSA-N 296.330 3.228 0 50 CGAA O=C(O)c1cc(-c2ccccc2)nn1Cc1ccc(F)cc1 44672150 SIYPTOKQFSRFPU-UHFFFAOYSA-N 296.301 3.436 0 50 CGAA CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(F)cc12 49478745 OFNSHTUMRBGNDU-UHFFFAOYSA-N 278.327 3.374 0 50 CGAA CCn1nc(C)nc1-c1cccc([C@H](C)N2CCCC2)c1 426440219 DJNVRCFBUXXWSF-ZDUSSCGKSA-N 284.407 3.430 0 50 CGAA COC(=O)Cc1ccc(C(F)(F)F)cc1Br 97756816 VJEHMVATGGDHMX-UHFFFAOYSA-N 297.070 3.183 0 50 CGAA O=C(c1ccccc1)[C@H]1CCCN(c2ccc(F)cn2)C1 95504161 RXZLHRSJFYHYRE-AWEZNQCLSA-N 284.334 3.320 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1conc1-c1ccccc1 952965624 FGNWJYVMJFBOPZ-CYBMUJFWSA-N 268.316 3.132 0 50 CGAA CC(C)n1cc(C(F)(F)F)cc(Br)c1=O 65337470 SWDPZMKSKVHXJZ-UHFFFAOYSA-N 284.075 3.211 0 50 CGAA in-vitro O=C1[C@@H]2[C@H](C[C@H]2c2ccccc2)CN1Cc1ccccc1 585138381 MAXSANMLXOHJCM-FGTMMUONSA-N 277.367 3.449 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccccc2F)cc1 299089 ORWDUGRPCBDTDE-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CC(C)CCNC(=O)c1ccccc1Br 362717 NDVGWQJRAHUIRA-UHFFFAOYSA-N 270.170 3.225 0 50 CGAA C[C@@]12C[C@@H]1CN(c1nnc(-c3ccccc3)s1)C2 1800410344 QRGAIIZKDNMQEK-RISCZKNCSA-N 257.362 3.051 0 50 CGAA CC(C)(C)[C@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1 5354063 RMOGWMIKYWRTKW-ZIAGYGMSSA-N 293.798 3.122 0 50 CGAA biogenic,in-vitro Cc1ccc(NC(=O)COc2ccccc2F)cc1 5559850 JZJCYLICCAKFDF-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(F)cc1 13613585 IAUWCJDMNBWOOL-MRXNPFEDSA-N 292.398 3.210 0 50 CGAA CC(C)c1nc2ccc(-n3ccnc3[C@@H]3CCOC3)cc2[nH]1 1857686012 DVISPJPGNNRMTO-GFCCVEGCSA-N 296.374 3.376 0 50 CGAA Cc1nn(C)cc1C(=O)N1CCC[C@H](c2ccccc2)CC1 113168458 ZMNALRFYRLJVDY-INIZCTEOSA-N 297.402 3.138 0 50 CGAA CC[C@@H](NC(=O)[C@H](C)Oc1ccccc1)c1ccncc1 158253503 YWOBNXJGHAZXQC-XJKSGUPXSA-N 284.359 3.116 0 50 CGAA COC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1 35151999 FNZKLMFKBJUXJW-UHFFFAOYSA-N 271.272 3.084 0 50 CGAA in-vitro CO[C@H]1CCC[C@@H]1NCCCCCC(=O)OC(C)(C)C 903103464 IMVDQTFXGJAOSP-KBPBESRZSA-N 285.428 3.046 0 50 CGAA c1coc(CN2CCN(C3CCCCCC3)CC2)c1 19842544 RAQSSYKTHXSSMO-UHFFFAOYSA-N 262.397 3.120 0 50 CGAA Cc1cccc(SC[C@@]2(O)CCCOC2)c1Cl 1875279365 WNYLEKBKHFESAI-CYBMUJFWSA-N 272.797 3.282 0 50 CGAA C[C@H](c1noc(C23CC(C(C)(C)C)(C2)C3)n1)n1ccnc1 1875270573 IHVXBDSGHCDHFT-VHWKEVPUSA-N 286.379 3.343 0 50 CGAA Cc1c(NCc2cc3ccccc3[nH]2)ncn2ccnc12 1875347388 NGARKQKAMAKQPA-UHFFFAOYSA-N 277.331 3.131 0 50 CGAA O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O 281888072 FOWCNZPWKHNPEW-RAIGVLPGSA-N 297.782 3.089 0 50 CGAA O=C([C@H]1CC12CCCC2)N1CCCC[C@@H]1c1cc[nH]n1 336474909 FMFKDZPPEJRDFK-TZMCWYRMSA-N 273.380 3.044 0 50 CGAA CN(Cc1cscn1)Cc1c(Cl)cncc1Cl 584886658 ZMRDTFOTWULTJD-UHFFFAOYSA-N 288.203 3.477 0 50 CGAA O=C(Nc1cccnc1)[C@@H](c1ccc(F)cc1)C1CC1 2325784482 LRFSXHIIJFDYLC-OAHLLOKOSA-N 270.307 3.353 0 50 CGAA CCc1ccc(CN2CC[C@](C(=O)O)(c3ccccc3)C2)o1 901825349 CMXDOLWDFSVAKD-GOSISDBHSA-N 299.370 3.070 0 50 CGAA O=C(COc1ccccc1)NCCc1cccc(Cl)c1 376237 VLMVXEUHOOKHSN-UHFFFAOYSA-N 289.762 3.078 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C 401741 VSKSTBXHQWXIBI-CHWSQXEVSA-N 275.348 3.133 0 50 CGAA COc1ccc(OC)c(-c2sccc2CC(=O)O)c1 535318 ZXHLRCKDKIUPOA-UHFFFAOYSA-N 278.329 3.059 0 50 CGAA Nc1nnc(SCc2cccc(Cl)c2)s1 616889 HXVVRQRCDWXTEJ-UHFFFAOYSA-N 257.771 3.066 0 50 CGAA CCN1CCC(c2ccccc2)(c2ccccc2)C1=O 1675359 ODLXOOGRJVNXIL-UHFFFAOYSA-N 265.356 3.225 0 50 CGAA CCCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1 2821934 UMWVDPZFYWVHBF-UHFFFAOYSA-N 262.353 3.410 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)c1 4195214 RRXRGGDXVXFXRD-YESZJQIVSA-N 291.435 3.306 0 50 CGAA COc1cccc(NC(=O)[C@H](C)Oc2ccccc2C)c1 4853591 ZSSGWXRZSDUQIZ-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA CCc1cc(C)cc(OCCNC(=O)c2ccccc2O)c1 6668518 BPPYOUDMMQLZNK-UHFFFAOYSA-N 299.370 3.072 0 50 CGAA Cc1ccc(-c2cc3nc(C)c(Cl)c(O)n3n2)cc1 9260984 LHNGZHRETPBGNE-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA O=C1CCN(Cc2c(Cl)cccc2Cl)CC1 52518715 DIHNGLSJJMANHD-UHFFFAOYSA-N 258.148 3.158 0 50 CGAA O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(CN2CCCC2)cc1 103474975 VBXZBKACLIBXGD-SZMVWBNQSA-N 298.430 3.201 0 50 CGAA c1ccc2c(OCCCCN3CCOCC3)cccc2c1 23115421 TUCOMTINBNBALG-UHFFFAOYSA-N 285.387 3.331 0 50 CGAA Nc1cc(-c2ccc3ccccc3n2)c2cc[nH]c2n1 72427397 PZAFYWGRCOETOO-UHFFFAOYSA-N 260.300 3.360 0 50 CGAA CC[C@H](C)[C@@H]1NC(=O)N(Cc2ccc3ccccc3c2)C1=O 348234846 YPRXOARLATWJPZ-LRDDRELGSA-N 296.370 3.306 0 50 CGAA Cc1nc2ccccn2c1CN=c1[nH]cc(C(C)C)s1 351769010 HYEOKWZQLRQUTH-UHFFFAOYSA-N 286.404 3.257 0 50 CGAA CC/C=C(\C)[C@H]1CC(=O)Nc2nn3c(C)cc(C)nc3c21 65381236 LMGNXUOFAVYJFM-UVMWJGKXSA-N 284.363 3.128 0 50 CGAA O=C(Nc1ccc(SC(F)F)nc1)c1ccncc1 120209218 UKYJMDDQKKRJPN-UHFFFAOYSA-N 281.287 3.044 0 50 CGAA Cc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C(C)(C)C 72119143 WSOIUKBHLNJAFC-ZDUSSCGKSA-N 283.375 3.421 0 50 CGAA COc1cccc(C(=O)N2Cc3ccccc3[C@@H]2C)c1O 334302291 ZZKVBZQIMIKNFG-NSHDSACASA-N 283.327 3.118 0 50 CGAA C[C@@]1(CN)CCN(c2nc(-c3ccc(F)cc3)cs2)C1 334996343 ROVWJXZJPRLBNV-HNNXBMFYSA-N 291.395 3.124 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2F)N(CCCC(=O)O)C1 174042819 LABDXPOBTVEEGI-BXUZGUMPSA-N 265.328 3.073 0 50 CGAA CCOc1nc(Cl)ccc1C(=O)Nc1ccccc1O 240897316 ISCZUVAKBGFMOS-UHFFFAOYSA-N 292.722 3.092 0 50 CGAA Cn1ccnc1[C@@H]1CCCN(CC2CCCCC2)C1 82134298 XXKFVSLAQMJUQF-OAHLLOKOSA-N 261.413 3.180 0 50 CGAA Cc1sccc1C(=O)N[C@H]1CCOc2ccc(F)cc21 294595410 LRMAOBSSBQBOCU-ZDUSSCGKSA-N 291.347 3.449 0 50 CGAA Cc1n[nH]cc1CN(C)Cc1ccc2cc(O)ccc2c1 97527262 LGWHADWXUVQKPC-UHFFFAOYSA-N 281.359 3.209 0 50 CGAA Cc1n[nH]c(C(C)C)c1C(=O)N1CCC[C@@H](C)CC1 179699889 XBZMVAJREVUOSJ-LLVKDONJSA-N 263.385 3.104 0 50 CGAA CCN(Cc1ccc(Cl)cc1)Cc1noc(C)n1 97756493 SEAWSZBGIMQLRU-UHFFFAOYSA-N 265.744 3.054 0 50 CGAA CC[C@@H](c1ccccc1)N(C)Cc1cncn1CC 240971716 UBQUZASUZDHRKG-INIZCTEOSA-N 257.381 3.486 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ccccn2)CC1 242614813 PIAGKSDCIJORIY-JOCQHMNTSA-N 291.395 3.329 0 50 CGAA CC(C)N1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21 526052468 RZJVCZVIJMWUCC-INIZCTEOSA-N 292.338 3.210 0 50 CGAA Cc1cncc([C@@H](C)NCCc2ccc3c(c2)CCO3)c1 184356919 PDSUPHCZKNHNNL-CQSZACIVSA-N 282.387 3.218 0 50 CGAA C[C@H](NC1CSCCSC1)C1=CCCCC1 820723401 VNHOBYAVJNAXMD-NSHDSACASA-N 257.468 3.314 0 50 CGAA Cc1ccc([C@@H](C)n2cnc3cccc(C)c3c2=O)cn1 584899890 ILVWQDUZTJXBFP-CYBMUJFWSA-N 279.343 3.018 0 50 CGAA O=C(O)c1csc(CCNc2nccc3ccccc23)n1 168617242 YSRQPJRBUXKYEZ-UHFFFAOYSA-N 299.355 3.044 0 50 CGAA CC[C@@H](NCC1CCN(C(C)=O)CC1)c1ccccc1F 170593015 LGJSKEKLDKWOTR-QGZVFWFLSA-N 292.398 3.125 0 50 CGAA C[C@H](Cc1ccccc1)CN(CCO)c1ccccc1 170606997 PIQRUEIONRVPJP-MRXNPFEDSA-N 269.388 3.364 0 50 CGAA CSCCCN[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 192131422 GTTSCGSNDHSEKR-KGLIPLIRSA-N 287.375 3.138 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N(C)[C@H](C)C2(C)CC2)cc1 1621706029 BELXESKLGVZQPC-GFCCVEGCSA-N 286.375 3.072 0 50 CGAA CCO[C@@H](C)c1ccc(-c2cnc3[nH]nnc3c2)cc1 1506431657 UGWRZZDISAGZSF-JTQLQIEISA-N 268.320 3.117 0 50 CGAA O=C(C1CCC1)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1 1529099521 ZWOXHQFNQWZALG-DLBZAZTESA-N 285.387 3.165 0 50 CGAA COC(=O)/C(=C\c1ccccc1)c1ccc(O)cc1 5037759 GAXCIJYKBZIBSR-PTNGSMBKSA-N 254.285 3.106 0 50 CGAA CCC[C@@H](NC(=O)c1ccncc1)c1ccccc1 18134983 ZGSZINWFKIBNBR-OAHLLOKOSA-N 254.333 3.353 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1cccc(C)c1 5510893 DQOVUGPCPWIFQI-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA CCOc1ccc(CC(=O)NCc2ccsc2)cc1 13698109 BUMUBYMKRWBRSO-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA O=C(Nc1ccon1)c1cc2c(s1)CCCCC2 13745852 NWVLFXMNIIGBFA-UHFFFAOYSA-N 262.334 3.257 0 50 CGAA CC(C)c1ccc(-c2nccn2[C@H]2CCN(C)C2=O)cc1 1857667640 NIFWJXIDBRJTIB-HNNXBMFYSA-N 283.375 3.077 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N[C@H](C)C2CCCC2)cc1 265070807 KMLURNYVVINOEN-GFCCVEGCSA-N 286.375 3.120 0 50 CGAA CCOC1CC(c2nc(Cc3ccc(F)cc3C)no2)C1 809475694 USNWOTCKDIMDIP-UHFFFAOYSA-N 290.338 3.390 0 50 CGAA Cc1nc(N[C@@H]2CSC[C@H]2C)cc(-c2ccccn2)n1 1875257011 XALSCMTVCNXZEX-QMTHXVAHSA-N 286.404 3.010 0 50 CGAA OCCCc1cccc(NCc2ccccc2F)c1 136227988 ZPVVVVQCYHHXBA-UHFFFAOYSA-N 259.324 3.363 0 50 CGAA CC(C)C(=O)O[C@H](C)OC(=O)Oc1ccc(Cl)cc1 220846603 XSHOSCHERXEKED-VIFPVBQESA-N 286.711 3.401 0 50 CGAA COc1ccc2c(c1)C(=O)C[C@H](c1ccccc1)O2 57955 YURQMHCZHLMHIB-MRXNPFEDSA-N 254.285 3.402 0 50 CGAA biogenic,in-vitro COC(=O)[C@]1(C)CC[C@H](C(=O)Nc2ccccc2)C1(C)C 191284 VMOPSYWCCOJXBB-DYVFJYSZSA-N 289.375 3.241 0 50 CGAA CC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1 206267 UVGGJGIEIGLGIZ-UHFFFAOYSA-N 256.305 3.163 0 50 CGAA COc1ccccc1NC(=O)Cc1ccc(F)cc1F 215382 KYDFJMLLSUSCNM-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1C 310663 IAIFRQJYDAXSFT-UHFFFAOYSA-N 281.421 3.177 0 50 CGAA Cc1ccc(-c2nc(-c3ccncc3)no2)cc1C 462122 OVRLQALANUTFEM-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA Cc1cccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)n1 1078032 GBWAFXAWAXUNOS-DLBZAZTESA-N 286.375 3.114 0 50 CGAA CC1(C)Cc2c(sc3nc(S)[nH]c(=S)c23)CO1 1239953 KGTUOCNOFHHETF-UHFFFAOYSA-N 284.431 3.494 0 50 CGAA Cc1cnc(CN2CC[C@H](c3ccccc3)CCC2=O)cn1 2356147629 GIJHRHHHRMQJFH-MRXNPFEDSA-N 295.386 3.081 0 50 CGAA Cc1cccc(OCC(=O)Nc2nc(C)c(C)c(C)n2)c1C 2356148815 UKNAZMQTFCDEJQ-UHFFFAOYSA-N 299.374 3.036 0 50 CGAA Cn1c(-c2ccc(OC3CCCC3)cc2)n[nH]c1=S 2536758 WQSJRYKORJSYNM-UHFFFAOYSA-N 275.377 3.466 0 50 CGAA O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1 2605192 OJXRENGVQIIANA-UHFFFAOYSA-N 271.301 3.050 0 50 CGAA aggregator Cc1ccc(OCc2ccc3c(n2)NCC3)c(F)c1 2356157038 BIHYPYADYZIKEA-UHFFFAOYSA-N 258.296 3.076 0 50 CGAA COC(=O)C(Cl)(c1ccccc1)c1ccccc1 3080826 ILVSUJHMWHCKOI-UHFFFAOYSA-N 260.720 3.342 0 50 CGAA C[C@H]1CCc2c(sc3nc(-c4ccco4)[nH]c(=O)c23)C1 3100284 VLCJMCQJWMQNEE-QMMMGPOBSA-N 286.356 3.369 0 50 CGAA Cc1ccc(C)c(OCCNC[C@H]2CCCO2)c1Cl 4842251 DTHGFDJLDNHOMZ-CYBMUJFWSA-N 283.799 3.104 0 50 CGAA Cc1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)n1 4970465 ZJTKDNGFXPLILH-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA COC(=O)c1cccc(NC(=O)Nc2cccc(C)c2)c1 6034789 JXLOWCCHMPKTQU-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA CC1=C(C)C[C@H](C(=O)N2CCc3ccccc32)[C@@H](C(=O)O)C1 6727097 SVDDKGYGEIVFJW-GJZGRUSLSA-N 299.370 3.023 0 50 CGAA CCn1cnnc1CN[C@H]1CCCC[C@H]1c1ccccc1 222036167 ODYBYSUUFKVNGI-HOTGVXAUSA-N 284.407 3.114 0 50 CGAA CS[C@@H]1CC[C@@H](N[C@@H](C)CC(=O)N2CCCCCC2)C1 222112724 FFZBMJZKKZYUED-RRFJBIMHSA-N 298.496 3.041 0 50 CGAA COc1ccccc1NC(=S)NCc1cccs1 8683564 SPKRPUVJDKPJNZ-UHFFFAOYSA-N 278.402 3.243 0 50 CGAA CC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2F)c1 9154400 GLSWGAIFAHYZKA-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA CCCCN(Cc1ccco1)Cc1nn(C)cc1Cl 55120000 CXHSCXJYJPUELA-UHFFFAOYSA-N 281.787 3.469 0 50 CGAA CSc1ccc(NC(=O)c2cccc(Cl)n2)nc1 116236232 GDSCRJIIKSIVLR-UHFFFAOYSA-N 279.752 3.104 0 50 CGAA Cc1nc(C)c(C(=O)N[C@H]2CCc3ccccc3C2)s1 69320091 YRQWHNCNRHSANW-AWEZNQCLSA-N 286.400 3.047 0 50 CGAA Cc1ccc(CC2(NC(=O)c3ccoc3C)CC2)cc1 67983159 VCHLAOPTPOMTBZ-UHFFFAOYSA-N 269.344 3.402 0 50 CGAA CC[C@H]1Cc2ccccc2CN1C(=O)NCC1CCC1 467750984 DEOLAZDHPALASZ-INIZCTEOSA-N 272.392 3.333 0 50 CGAA Cn1cc(C2=CCN(CCCc3ccccc3)CC2)cn1 65455224 KQIWPVMSKJLKFQ-UHFFFAOYSA-N 281.403 3.142 0 50 CGAA Cc1n[nH]c([C@H](C)Oc2cccc(C(F)(F)F)c2)n1 65398974 CQIJHQBSEVWDFT-ZETCQYMHSA-N 271.242 3.272 0 50 CGAA CCOC(=O)[C@H](NC1CCCCC1)c1ccccc1 37853277 ZEGYVCHLOATXKF-OAHLLOKOSA-N 261.365 3.213 0 50 CGAA Cc1ccc(CN(C)C[C@@]2(c3ccccc3)CCOC2)o1 215240790 IHGVNZMNPNCZGO-SFHVURJKSA-N 285.387 3.378 0 50 CGAA CS[C@@H](C)CCN(C)Cc1ccc(-n2cccn2)cc1 72170010 ALMSBYLDWCLNOA-AWEZNQCLSA-N 289.448 3.446 0 50 CGAA Cc1[nH]nc2ncc(CN3C[C@@H](C)Oc4ccccc43)cc12 361270914 HLBPOMJAAPXXTC-LLVKDONJSA-N 294.358 3.054 0 50 CGAA C[C@@H](Cc1cccnc1)n1cnc2cc(Cl)ccc2c1=O 32520326 HFINNRBHTOKAIH-NSHDSACASA-N 299.761 3.249 0 50 CGAA O=C(NC[C@H]1CCOC1)c1ccccc1-c1ccccc1F 218986875 VAWBTHMEUNRHMU-CYBMUJFWSA-N 299.345 3.259 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](OCc2ccccc2)C1 34510227 SNDPVESSAGLHJB-CQSZACIVSA-N 277.364 3.213 0 50 CGAA CCc1cc(NCc2cc(CC(C)C)on2)n2nccc2n1 72432931 RKRUNVHURZIESN-UHFFFAOYSA-N 299.378 3.090 0 50 CGAA CC(C)[C@@H](CNC(=O)Cc1ccoc1)Cc1ccccc1 241869053 STZWJWJGKPBRRD-QGZVFWFLSA-N 285.387 3.453 0 50 CGAA CSc1cnc(N2CC(C)(C)[C@H]2C(C)C)nc1 241969528 UXBCLURIZMDKIU-LLVKDONJSA-N 251.399 3.069 0 50 CGAA CCOc1ncccc1-c1ccc(C(=O)c2ncc[nH]2)cc1 426372262 NMGJMRWDYAISHT-UHFFFAOYSA-N 293.326 3.101 0 50 CGAA CCN(Cc1nc2ccccc2[nH]1)[C@H]1CCOC(C)(C)C1 97413181 VYOITGHCAHZBFK-ZDUSSCGKSA-N 287.407 3.342 0 50 CGAA Cc1ccccc1N1N[C@](C)(CCc2ccccc2)NC1=O 334160563 HQKQZUPQWIMPNC-GOSISDBHSA-N 295.386 3.378 0 50 CGAA C[C@@H](NC(=O)C[C@@H]1COc2ccccc2O1)c1ccccc1 294310755 YGMKTFYUKBHDKI-UKRRQHHQSA-N 297.354 3.094 0 50 CGAA C[C@@H](NC(=O)Nc1ccon1)c1nc(C(C)(C)C)cs1 183563842 UCAIIOBHVUASDL-MRVPVSSYSA-N 294.380 3.311 0 50 CGAA Cc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1 399594 HRTFWNNXOGHBIX-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA CC(=O)c1ccc2cc(Br)cnc2c1 261507779 MFHLGAWAWNDJGE-UHFFFAOYSA-N 250.095 3.200 0 50 CGAA O=C(Nc1cc2ccccc2cn1)c1ccncc1F 1940193710 OBFOZXYLUPMPSL-UHFFFAOYSA-N 267.263 3.021 0 50 CGAA CSC(C)(C)C[C@H](C)NCCn1cnc(C)c1C 824870976 FHDLMESWUCIFFU-NSHDSACASA-N 269.458 3.010 0 50 CGAA Cc1ccc(CNC(=O)C2CC=CC2)c2cccnc12 670457653 OTNOTNBUTWEXRS-UHFFFAOYSA-N 266.344 3.126 0 50 CGAA O=C(O)[C@@H]1C[C@H]1c1cc(Cl)cc(Br)c1 1082842954 XYSWSBVFIXAGMB-DTWKUNHWSA-N 275.529 3.291 0 50 CGAA Cc1ccc([C@@H]2CCCN2CCc2cccnc2)o1 242273735 YFNLAGSKNXOMNQ-HNNXBMFYSA-N 256.349 3.363 0 50 CGAA CN(CCN(C)C1CCCC1)Cc1cnccc1Cl 952871940 HMEDNGWNFQZXPB-UHFFFAOYSA-N 281.831 3.041 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cccc(N(C)C)c3)C[C@H]2C1 1565525936 GYNDHPFYYJEOBT-JKSUJKDBSA-N 284.403 3.181 0 50 CGAA C1=C[C@@H]2[C@H](C1)C[C@H]2NC1CCN(Cc2ccccc2)CC1 216290093 OZCZQLILAHNLPT-BHIYHBOVSA-N 282.431 3.205 0 50 CGAA Cc1nccc(Sc2nnc3sc4ccccc4n23)n1 169998393 YQLULFSRDBTQLR-UHFFFAOYSA-N 299.384 3.194 0 50 CGAA CCc1ccsc1C(=O)Nc1cc(C(N)=O)sc1C 675278193 DFJGMDLWBPADPS-UHFFFAOYSA-N 294.401 3.032 0 50 CGAA CCc1nc(NCc2cnc(CC)o2)c2ccsc2n1 583546324 BZSJFIVWNXNNNL-UHFFFAOYSA-N 288.376 3.416 0 50 CGAA CCC[C@H]1CCCCN1C(=O)c1cccc(CC(=O)O)c1 653644601 YXNWGQWFJALOED-HNNXBMFYSA-N 289.375 3.109 0 50 CGAA c1ccc(Sc2ccnc(N3CCCCC3)n2)nc1 1615562698 NAKUARJYTXIAKL-UHFFFAOYSA-N 272.377 3.013 0 50 CGAA CC(C)Oc1ccc(NC(=O)c2ccncc2)cc1 144435 QLNJSXDUWOAKQH-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA O=C(Nc1ccc2nsnc2c1)N1CCCCCC1 313084 INDOSJJRBSABMR-UHFFFAOYSA-N 276.365 3.099 0 50 CGAA O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCC[C@H]1C(=O)O 1077618 HTWUSTOMSPCPGY-VHSXEESVSA-N 299.729 3.309 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(F)cc1 227222670 WFSMPNNJDKSOHS-SNPRPXQTSA-N 277.339 3.043 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N1C[C@H](C)C[C@@H](C)C1 13153681 QVTVKEFYVDNCRZ-FMKPAKJESA-N 275.392 3.349 0 50 CGAA Cc1nc(N2CC[C@@H]3CCCC[C@H]3C2)c2[nH]ccc2n1 1857685377 UCSUCOTZJCPGOG-STQMWFEESA-N 270.380 3.283 0 50 CGAA CC1(Cn2ccnc2-c2cccc3cnccc23)COC1 1857704127 FGJFOMXYRPWIIW-UHFFFAOYSA-N 279.343 3.135 0 50 CGAA C[C@H]1COCC[C@@H]1c1noc(C23CCC(CC2)C3)n1 334148623 BIEMNGAUZKPATA-BVWOZKJXSA-N 262.353 3.041 0 50 CGAA Cc1ccc([C@@H](C)N(C)C(=O)c2cn3c(n2)CCC3)c(C)c1 335472462 SEPFOOPANLEQDP-CQSZACIVSA-N 297.402 3.279 0 50 CGAA O=Cc1ccc(Br)cc1Br 32266755 PGSVNTIDEZRNES-UHFFFAOYSA-N 263.916 3.024 0 50 CGAA in-vitro CC(C)(C)CC(C)(C)c1cc(C=O)c(O)c(CO)c1 1857786049 MJZQNUWFZBVSBL-UHFFFAOYSA-N 264.365 3.411 0 50 CGAA Cc1nc2c(NCc3cn(C(C)(C)C)nn3)cccc2o1 871000084 RPOSNTGGTXROEQ-UHFFFAOYSA-N 285.351 3.095 0 50 CGAA C1=CC[C@@H](CN2CCN(C3CCCCC3)CC2)CC1 19790120 HTFRZBDEHDGYDN-MRXNPFEDSA-N 262.441 3.293 0 50 CGAA C[C@@H]1CN2CCCC[C@H]2CN1Cc1cccc(Cl)c1 252518075 ZHRJSLVJPPCYLS-CJNGLKHVSA-N 278.827 3.399 0 50 CGAA CCn1cc(CN(C)C/C=C/c2ccccc2)cn1 522245688 QBBWARCEADADSE-JXMROGBWSA-N 255.365 3.048 0 50 CGAA C1CCC2(CC1)CC(N[C@@H]1CCO[C@@]3(CCOC3)C1)C2 335232630 OABVBMZJKLBFOJ-PBHICJAKSA-N 279.424 3.027 0 50 CGAA FC(F)(F)Oc1ccc(-c2cnc3cnccn23)cc1 2100483736 KQICHFSQXKZCEV-UHFFFAOYSA-N 279.221 3.295 0 50 CGAA CS[C@@H]1CCC[C@H]1N(C)Cc1csc(C)n1 110642608 USSBERFJUZAGOK-VXGBXAGGSA-N 256.440 3.167 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 264144 UNZIEXQEDPTXKI-CYBMUJFWSA-N 255.317 3.401 0 50 CGAA CCc1cccc(CC)c1NC(=O)c1cccnc1 483667 ZRKGHVDCJRTPRS-UHFFFAOYSA-N 254.333 3.459 0 50 CGAA Cc1cccc(NC(=O)COc2cccc(Cl)c2)n1 620824 AGZRAEPNRBZHKK-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA O=C(Nc1ccc(Cl)cn1)Nc1ccc(Cl)cn1 789779 LJMDAVBLOACJGD-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA CC[C@H](CO)NCc1ccc(-c2ccccc2)cc1 4657540 ZISMFCUMEUFDFU-QGZVFWFLSA-N 255.361 3.214 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=O)Cc1ccccc1 4724695 WOCGROGRPWVPJP-HNNXBMFYSA-N 267.372 3.367 0 50 CGAA O=C(C1CCN(CC2CCCCC2)CC1)N1CCCCC1 4725484 OZTGSFZBDAQIMQ-UHFFFAOYSA-N 292.467 3.291 0 50 CGAA COc1ccc2c(c1)OCC[C@@H]2NC1C[C@H](C)O[C@@H](C)C1 221722086 XERNCVDIKZLSCU-MKBNYLNASA-N 291.391 3.064 0 50 CGAA Cc1ccc2nc(C)c(C(=O)N(C)C(C)C)cc2c1 55226126 NXDJSKZSVWCSIA-UHFFFAOYSA-N 256.349 3.332 0 50 CGAA C[C@@H](N)[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 114039616 DXIHDYCFZWJHIQ-MLUIRONXSA-N 287.203 3.105 0 50 CGAA O=C(O)c1ccc(F)c(-c2ccc(C(=O)O)c(F)c2)c1 65354005 VPFAKFBPOOESHC-UHFFFAOYSA-N 278.210 3.028 0 50 CGAA COC[C@H]1CCN(Cc2ccc(OC3CCCC3)cc2)C1 216060363 FMEKCVOMVQCNCF-INIZCTEOSA-N 289.419 3.476 0 50 CGAA Fc1cccc([C@@H]2CC[C@@H](NCc3csnn3)C2)c1 253428037 GHONREJNYUWRHY-DGCLKSJQSA-N 277.368 3.103 0 50 CGAA C[C@H](SCCC(=O)OC(C)(C)C)c1cnccn1 253427109 LBLNYSQWLKUPKB-JTQLQIEISA-N 268.382 3.003 0 50 CGAA Nc1cc(-c2ccc(C(=O)O)c(Cl)c2)c2cc[nH]c2n1 72166120 QZLYTBMXJALXIE-UHFFFAOYSA-N 287.706 3.164 0 50 CGAA CC(=O)c1oc2ccccc2c1NC(=O)c1ccncc1 154100868 YPJWZDFMNSUDSR-UHFFFAOYSA-N 280.283 3.283 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1ccoc1C 219314615 XAVYJGYGTLYEMM-NSHDSACASA-N 276.361 3.160 0 50 CGAA CN(C)C(=O)c1ccc(-c2cccc(-c3ccn[nH]3)c2)cc1 32547870 DPZSRPFAQMNFSV-UHFFFAOYSA-N 291.354 3.446 0 50 CGAA Clc1cc2c(nn1)-c1cccc(Br)c1C2 236084502 VECOVFRZTFHRGW-UHFFFAOYSA-N 281.540 3.464 0 50 CGAA Cc1ncc(CN2CCCC[C@H]2CCc2ccc(O)cc2)[nH]1 216425270 GCWUFCPSZXVWTH-KRWDZBQOSA-N 299.418 3.411 0 50 CGAA CC[C@@]1(C)CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1 173504891 YLCZTPMAZXMDIT-SFHVURJKSA-N 298.386 3.180 0 50 CGAA C[C@H](c1cccc(-c2cnsn2)c1)N1CCCC1 426392712 FHFYMZNONTUINO-LLVKDONJSA-N 259.378 3.362 0 50 CGAA CNC(=O)c1ccc(-c2ccc(F)c3cccnc23)cc1 426693894 VKDQSYIQDUTCIG-UHFFFAOYSA-N 280.302 3.401 0 50 CGAA Clc1cccc2[nH]c(-c3nc([C@H]4CCOC4)no3)cc12 96150631 BLRBBEWUVGQMLR-QMMMGPOBSA-N 289.722 3.375 0 50 CGAA C[C@@H]1CCC[C@@H](N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)C1 245227385 FISNVLPKOBATJL-ICBNADEASA-N 288.479 3.395 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)O[C@H]([C@H]2[C@H]3CC=C[C@@H]32)N1C 257356393 HSWZMPCTRIOUIG-GHCOJBOBSA-N 255.361 3.226 0 50 CGAA CCn1ccc(CN2CCC[C@H]2c2ccccc2OC)n1 252491503 LNRDKDPEMAXHDI-INIZCTEOSA-N 285.391 3.249 0 50 CGAA COc1cc(F)cc(Br)c1Br 263623316 GLUNDROPMHVVEV-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA Cc1cc(OCC(=O)O)c(C(C)C)cc1-c1cncnc1 534673438 FLUUTHACRUEEHQ-UHFFFAOYSA-N 286.331 3.039 0 50 CGAA C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21 169748389 YWBDBLXIRAQZIH-UHFFFAOYSA-N 283.835 3.397 0 50 CGAA in-vitro CC(C)[C@@H]1N(C(=O)c2cn(C)nc2C(F)F)CC12CCC2 552723359 CYHNJLFSHGPUIH-LBPRGKRZSA-N 297.349 3.008 0 50 CGAA CCc1c(C)noc1NC(=O)C1(c2ccccc2F)CC1 1529161806 QPUFOZPESWCCOG-UHFFFAOYSA-N 288.322 3.355 0 50 CGAA NCCCCC[C@H](O)c1cccc(C(F)(F)F)c1 4237853 QTPAKWYRDDFXGJ-LBPRGKRZSA-N 261.287 3.258 0 50 CGAA in-vitro O=C(NCc1cccs1)c1ccc(F)cc1Cl 6698316 YYMIINJXRCYWMH-UHFFFAOYSA-N 269.728 3.471 0 50 CGAA CC/C=C(/CN1C[C@H]2CCCN2C(=O)[C@H]1C)c1ccccc1 1772809026 JRONUVCEXYVYJI-ZYGBGUMDSA-N 298.430 3.175 0 50 CGAA CC[C@H](NC(=O)c1ccc(F)c(O)c1)c1ccc(C)cn1 1772702542 HEZDBZUVFOMOHP-ZDUSSCGKSA-N 288.322 3.116 0 50 CGAA CCCCc1ncc(Cc2cccc(N(C)C)c2)[nH]1 1772808738 ZVFNPLLACNASBP-UHFFFAOYSA-N 257.381 3.409 0 50 CGAA CC[C@@H](C)C(=O)Nc1cc(Cl)ccc1C(=O)O 5049083 QQNHQFGUVXDDPO-SSDOTTSWSA-N 255.701 3.023 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)c2cccs2)cc1 12404238 MLPALNAIHVPENY-UHFFFAOYSA-N 288.372 3.140 0 50 CGAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC(=O)O)O2 12495235 AXODOWFEFKOVSH-MRXNPFEDSA-N 278.348 3.266 0 50 CGAA endogenous,in-man Cc1ccc(NC(=O)COc2ccccc2F)c(C)c1 12602758 BYAMPBXBJCOZFR-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA Cc1ccccc1CC(=O)n1nc(C)c(Cl)c1C 13321323 JDPSAXLWIAWYPW-UHFFFAOYSA-N 262.740 3.345 0 50 CGAA COc1ccc(NC(=O)COc2ccccc2)c(C)c1 13326896 ILCHHJNMZOBRHG-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA Cc1nc2c(I)cccc2s1 205232861 RTHZZMLIIOOAGK-UHFFFAOYSA-N 275.114 3.209 0 50 CGAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(Cl)cn1 1857675061 JIIVVCWKVQWSFS-LOWVWBTDSA-N 278.783 3.291 0 50 CGAA COC[C@H]1CCCN(C(=O)c2cc(CC(C)C)c[nH]2)CC1 412417771 ZOMOQMGSCWLISC-AWEZNQCLSA-N 292.423 3.102 0 50 CGAA Cc1cc(N)ncc1-c1noc([C@H]2CCCC23CC3)n1 904266111 ZNSLZQLGUWMGKX-LLVKDONJSA-N 270.336 3.070 0 50 CGAA Cc1cc(NC(=O)N2CC[C@@H]2C2CC2)cnc1Cl 836449596 DAIDKRUGBDFBMP-LLVKDONJSA-N 265.744 3.060 0 50 CGAA C[C@@H](NCC1(C)CCCC1)c1nc(C(=O)O)cs1 2325789693 GJPSSKCOGCJCTG-SECBINFHSA-N 268.382 3.072 0 50 CGAA O=C(CSc1ncn(-c2ccccc2)n1)c1ccccc1 106921 ZSHXFCOCMFWYNO-UHFFFAOYSA-N 295.367 3.242 0 50 CGAA CCCn1c2ccccc2n2c(C(=O)OCC)c(C)nc12 305197 VFEHDDYWIGWDOQ-UHFFFAOYSA-N 285.347 3.184 0 50 CGAA CCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1 355632 XCQXFDHRQMKWRN-LBPRGKRZSA-N 297.354 3.469 0 50 CGAA CC[C@](O)(C(=O)O)c1ccc(-c2ccccc2)cc1 395764 AAPDFGQKQCGQRN-MRXNPFEDSA-N 256.301 3.036 0 50 CGAA Cc1cccc(C(=O)O)c1NC(=O)c1ccc(F)cc1 435099 VZFOEEQIZLXOIL-UHFFFAOYSA-N 273.263 3.085 0 50 CGAA Cc1cc(C)c(C)c(OCC(=O)Nc2cccc(C)n2)c1 460810 DMJHBMDGZDKNQR-UHFFFAOYSA-N 284.359 3.333 0 50 CGAA CC(=O)COc1ccc(OCc2ccccc2)cc1 2165909 HDRWIUBKALJNBT-UHFFFAOYSA-N 256.301 3.233 0 50 CGAA CCCCc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1 6730738 XVFRUFOWXLFIJO-CJNGLKHVSA-N 275.392 3.327 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2ccc(F)cc2)c1 6742571 GHGWIIIMUASASU-GFCCVEGCSA-N 287.334 3.254 0 50 CGAA CC[C@@H](C)c1c(O)nc(SCc2ccccc2)[nH]c1=O 8642562 FPVWAFWRULQCFX-SNVBAGLBSA-N 290.388 3.281 0 50 CGAA CCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 8666830 GZEUYSVXKMAKKL-UHFFFAOYSA-N 280.371 3.367 0 50 CGAA O=c1[nH]c(-c2nc(-c3ccsc3)no2)cc2ccccc12 109474948 CUJCNULEMIWNOJ-UHFFFAOYSA-N 295.323 3.307 0 50 CGAA Cc1cc(C(=O)Nc2cc(C3CC3)[nH]n2)c2ccccc2n1 343778187 WOQWXMSQEOKESN-UHFFFAOYSA-N 292.342 3.396 0 50 CGAA O[C@@H]1C(Br)=C[C@]23C=CC=C[C@]12CCCC3 101038072 ITCLKBWWVBDKIL-UPJWGTAASA-N 267.166 3.313 0 50 CGAA CCN(Cc1ccc(-n2cccn2)cc1)CC1CCOCC1 65410034 WYYDEIGNVLSPIS-UHFFFAOYSA-N 299.418 3.121 0 50 CGAA CN(CCC(C)(C)O)C(=O)c1cc2ccccc2s1 67692898 LRTTWLWKDVVQSC-UHFFFAOYSA-N 277.389 3.134 0 50 CGAA C[C@@H]1CN(CCCOc2ccc3c(c2)CCC3)C[C@@H](C)O1 20639567 XFMFYWCOITWHHB-HUUCEWRRSA-N 289.419 3.053 0 50 CGAA Cc1ccc(-c2ncc(C(=O)N(C)C)s2)c(C)c1 139949532 MYNFKRGFNVBECI-UHFFFAOYSA-N 260.362 3.129 0 50 CGAA CC(C)(c1ccccc1)c1ccc(O)c(C(=O)O)c1 95144 PSDGDNGXVIPBLE-UHFFFAOYSA-N 256.301 3.416 0 50 CGAA Cc1[nH]c2cccc3c2c1CCN1C(=O)OC(C)(C)[C@@]31C 91937 QVWPWNJEQVHXQH-QGZVFWFLSA-N 284.359 3.478 0 50 CGAA CC(C)c1cc2c(s1)N[C@H](c1ccccn1)NC2=O 2735733 BCFKYKNSZVUHJH-GFCCVEGCSA-N 273.361 3.121 0 50 CGAA CO[C@@H]1CCC[C@@H]1OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 230210503 WPIISNQUGZCRQI-MQYQWHSLSA-N 266.381 3.336 0 50 CGAA Clc1cc(NCCC[C@H]2CCOC2)nc2[nH]ccc12 72135590 JRZRBIQWNOPDNZ-JTQLQIEISA-N 279.771 3.445 0 50 CGAA Oc1ccc2c(c1)[C@H](NCc1nccs1)CCC2 236590673 MKIDJKHEIPSPRT-CYBMUJFWSA-N 260.362 3.016 0 50 CGAA CCc1ccc(-c2nccn2-c2ccccc2CCO)nc1 72165527 COOGZOKQDXLHIL-UHFFFAOYSA-N 293.370 3.032 0 50 CGAA C[C@H]1CC[C@@](C)(/C=C/c2nc(-c3nc[nH]n3)no2)C1(C)C 333932683 GZFJEWMRNGCEAS-MCCLBDCCSA-N 287.367 3.330 0 50 CGAA CC(=O)N(C)c1cccc(NC(=O)c2ccc(C)cc2)c1 44821747 OVWUSYSJNPUUFZ-UHFFFAOYSA-N 282.343 3.230 0 50 CGAA CC[C@@H](NC(=O)c1cccc2cc(C)oc12)C1CC(O)C1 222720472 VDNSIXMFGRMLQW-SSDMNJCBSA-N 287.359 3.021 0 50 CGAA FC(F)(F)C1(c2cc(Br)ccn2)CC1 95629700 AJYRTYGOUARIGD-UHFFFAOYSA-N 266.060 3.438 0 50 CGAA CNc1nc(C)cc(-c2ccc([C@H](C)N(C)C)cc2)n1 97522364 AXTAASOWPDFRHL-LBPRGKRZSA-N 270.380 3.116 0 50 CGAA OCCSc1cc(Cl)cc(Br)c1 255189162 OCZXAZVBSFZXFE-UHFFFAOYSA-N 267.575 3.187 0 50 CGAA O=C(O)c1cccc(-c2ccc(CO)c(Cl)c2)c1 582423400 WLZJYIITOLUJKV-UHFFFAOYSA-N 262.692 3.198 0 50 CGAA Cc1cc(C)n2ncc(CN[C@H](C)C3=CCCCC3)c2n1 952990959 KMZZRQTYFKJXIC-CQSZACIVSA-N 284.407 3.325 0 50 CGAA CC[C@@]1(C)CCCN(C(=O)CC2C[C@@H]3CC[C@H](C2)N3)CC1 170048939 SZWWYLZATVJVOG-MMNRESRNSA-N 292.467 3.336 0 50 CGAA CCc1nc(N2CC(C)(C)OC[C@@H]2C)c2ccsc2n1 170612225 XGQIDQVATBMLPY-JTQLQIEISA-N 291.420 3.257 0 50 CGAA Cc1nc(C)c(NC(=O)[C@H]2CCCc3cccnc32)s1 170614890 ZJAJEJIXKFKDQN-LBPRGKRZSA-N 287.388 3.214 0 50 CGAA Cn1nncc1-c1cc(F)cc(COC2CCCCC2)c1 665194729 XZMRTRWRNKXDPA-UHFFFAOYSA-N 289.354 3.471 0 50 CGAA O=C(Nc1cc(F)ccc1OCC1CC1)c1cccnc1 192180650 OCHVBWWITPPMRG-UHFFFAOYSA-N 286.306 3.262 0 50 CGAA CCOC(=O)N1CCC(Nc2cccc(SC)c2)CC1 433223 MVDGKJXUKZSMBW-UHFFFAOYSA-N 294.420 3.441 0 50 CGAA Fc1cc(-c2nnnn2-c2ccccc2)c2ncccc2c1 1506420904 CKBFLMAULINJKG-UHFFFAOYSA-N 291.289 3.017 0 50 CGAA CCc1c(C)noc1NC(=O)C(C)(C)c1ccccc1 1529171721 AHYIBOZUAJSJEM-UHFFFAOYSA-N 272.348 3.462 0 50 CGAA CCCc1cnc(C)nc1N(CC)C[C@@H]1CCCCO1 1529168808 MLDOHDHIGXGUHN-HNNXBMFYSA-N 277.412 3.133 0 50 CGAA CC(=O)c1cc(-c2nccn2[C@H]2CCSC2)cs1 1875246248 CIARUHKRFALBLL-NSHDSACASA-N 278.402 3.492 0 50 CGAA Cc1cc(NC(=O)Nc2ccc(Br)cc2)no1 6726166 WPQDSRCLEASHHU-UHFFFAOYSA-N 296.124 3.390 0 50 CGAA O=C(Nc1cccnc1)c1ccc(F)cc1Cl 6715331 ZXXFCWUJITUVML-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CNC1=C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 13813184 VVMUANXXDBQGMO-UHFFFAOYSA-N 299.761 3.132 0 50 CGAA Cc1[nH]c2ccc(C(=O)N3[C@@H](C)COC[C@H]3C)cc2c1C 18127891 SWUXXTHMOOFNAZ-PHIMTYICSA-N 286.375 3.034 0 50 CGAA Cc1cc(N2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)ncn1 1875244232 FREKZFBWTVVGEZ-SJORKVTESA-N 297.402 3.388 0 50 CGAA Cc1cc(C(=O)N2CC[C@@H](C)c3cccc(C)c32)on1 334633000 BGVUOIHWSTUHSO-SNVBAGLBSA-N 270.332 3.445 0 50 CGAA COCOc1ccc(-c2nc(C)nc3c2ccn3C)c(C)c1 1242535721 JOHURBFJCSXUNY-UHFFFAOYSA-N 297.358 3.235 0 50 CGAA C=CC(=O)NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1 1120553430 ZWBMZWDFCMLUIU-UHFFFAOYSA-N 287.256 3.178 0 50 CGAA COC(=O)c1sc2ncc(C(F)(F)F)cc2c1C 1857781214 WZZNSHLYKJRYKU-UHFFFAOYSA-N 275.251 3.410 0 50 CGAA CSC[C@@H](C)N[C@@H](C)COc1c(C)cccc1C 20869146 SCBFLUCRSJJJBR-UONOGXRCSA-N 267.438 3.412 0 50 CGAA Cc1ccsc1CN(C)CCC[C@H]1CCCO1 65396620 OKAVGJWWVPCSOQ-ZDUSSCGKSA-N 253.411 3.448 0 50 CGAA CCCc1ccc(C(=O)N[C@@H]2CCC[C@@H](C(=O)O)C2)cc1 2325726620 CRHUPECFGWKZRJ-HUUCEWRRSA-N 289.375 3.012 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 38779 CSPSDWWCXVNHCX-UHFFFAOYSA-N 268.316 3.287 0 50 CGAA COc1ccc(-c2noc(-c3ccco3)n2)cc1OC 87073 CYPIQGIKLKUTEX-UHFFFAOYSA-N 272.260 3.014 0 50 CGAA CCc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1 130515 OXTFYZVSHLJBLB-INIZCTEOSA-N 283.327 3.028 0 50 CGAA CC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 134009 YTSLMMORKHRKFV-UHFFFAOYSA-N 292.718 3.251 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 143412 LXJNMMGOVWWKIJ-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA COc1ccc(C)cc1NC(=O)Cc1cccs1 311952 SLQTYDDZDMJSGE-UHFFFAOYSA-N 261.346 3.246 0 50 CGAA CN(Cc1ccccc1)C(=S)NC(=O)C1CCCCC1 359046 YYKLYVISEGYZJB-UHFFFAOYSA-N 290.432 3.100 0 50 CGAA O=Cc1c(Cl)c2cc(Br)ccc2oc1=O 2583694 IODFACUSJKQFGW-UHFFFAOYSA-N 287.496 3.021 0 50 CGAA COc1ccccc1N1CCN(C2CCC(C)CC2)CC1 4981408 FAOKJMLDKCGWOD-UHFFFAOYSA-N 288.435 3.396 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1CC1CCCC1 6494043 MJUNPNFIYVJKTQ-UHFFFAOYSA-N 260.362 3.249 0 50 CGAA NCC12C[C@H]3C[C@@H](C1)CC(c1ccc(N)cc1)(C3)C2 8553084 ZWVBCHYHTFPNHV-ZPVISIIKSA-N 256.393 3.066 0 50 CGAA Cc1cccc(Nc2nc(C)c3c(n2)CCCC3=O)c1 9935802 TWRICHHZEHWLKV-UHFFFAOYSA-N 267.332 3.356 0 50 CGAA C[C@H]1[C@@H]2CCCN2CCN1Cc1cccc(Cl)c1 22078174 UIDOWRBIAMSYNI-WFASDCNBSA-N 264.800 3.009 0 50 CGAA C/C=C/CC(=O)Nc1ccc(OC)cc1NC(=O)C(C)C 55119152 ZCNRQBLRAPAXRB-AATRIKPKSA-N 290.363 3.194 0 50 CGAA CC(C)(C)S(=O)(=O)c1ccc2nccc(Cl)c2c1 114187621 DZVYVFIHUDHMRP-UHFFFAOYSA-N 283.780 3.460 0 50 CGAA CCc1cn[nH]c1[C@H]1CCCN(Cc2ccc(F)cc2)C1 20599521 USYCFDVCQNCTBO-HNNXBMFYSA-N 287.382 3.491 0 50 CGAA CCc1cnc(C)nc1N[C@@H](CN(C)C)c1ccccc1 65533861 OBRHOKPYCCIAGO-INIZCTEOSA-N 284.407 3.062 0 50 CGAA CC(C)(C)c1cccc(OCCCCN2CCOCC2)c1 20639189 FYNWZHSCUZNNFN-UHFFFAOYSA-N 291.435 3.475 0 50 CGAA Cc1nc(C2CCC2)n(-c2cccc3cccnc23)n1 65382692 LLNINHDNACACGI-UHFFFAOYSA-N 264.332 3.391 0 50 CGAA COc1cc(OCc2ccccc2)cc(OC)c1C=O 5018791 YHMXRPWCVSRREV-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@@H](NCc3ccc(F)cc3)C[C@@H]2C1 424250375 BOJWJKWQABKLAX-WBIXOSHYSA-N 263.356 3.119 0 50 CGAA Cc1cc(N2CC[C@H](O)c3ccccc3C2)nc(C2CC2)n1 359909947 ZJJOPNTUTNYEAY-INIZCTEOSA-N 295.386 3.106 0 50 CGAA C1C[C@H]2CC[C@H](NC3CSCCSC3)[C@H]2C1 77536707 SLISMMWJHXUZMP-DRZSPHRISA-N 257.468 3.003 0 50 CGAA Cc1ccc([C@H]2C[C@H](C)N(c3ccnc(N(C)C)n3)C2)cc1 486489930 QXPOXZYWVFETCE-HOCLYGCPSA-N 296.418 3.233 0 50 CGAA CSCCCN(C)[C@H](C)Cc1cc(C)ccn1 216084688 ZHTUPUVNDUZQHH-CYBMUJFWSA-N 252.427 3.006 0 50 CGAA CCOc1cc2ncnc(Cl)c2cc1OCC 38247347 HGMQPDNSSYTATF-UHFFFAOYSA-N 252.701 3.081 0 50 CGAA OC[C@H](N[C@H]1CCCc2ccc(O)cc21)c1ccccc1 236508503 IUZJAPQQWXXGQK-ROUUACIJSA-N 283.371 3.093 0 50 CGAA COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1 225949683 DZBSNQZZBQKBBN-UHFFFAOYSA-N 283.114 3.237 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)N2CCSCC2)cc1 49208991 CYDBVRWRNMFMTP-LBPRGKRZSA-N 281.446 3.051 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N(C)C[C@H]1CCC[C@@H]1O 132688615 ZZNLFXHJUHOUKJ-YPMHNXCESA-N 296.798 3.273 0 50 CGAA Clc1ccc(CSc2cnn[nH]2)c2ncccc12 177362737 JFXCPCNZDDHJMJ-UHFFFAOYSA-N 276.752 3.299 0 50 CGAA Cc1cccc([C@H](NC(=O)CSCC2CC2)C2CC2)n1 426705984 YGIRMLCXXCLOAN-MRXNPFEDSA-N 290.432 3.101 0 50 CGAA O=C(c1csnn1)N1Cc2ccccc2-c2ccccc21 618157131 LSVKRMJYORUAPK-UHFFFAOYSA-N 293.351 3.366 0 50 CGAA N[C@H]1CCC12CN(C(c1ccccc1)c1ccccc1)C2 95707590 DSZKDNIUEMPRKJ-KRWDZBQOSA-N 278.399 3.199 0 50 CGAA COc1ccc2c(c1)CCN(Cc1coc(C(C)C)n1)C2 97619508 QLRFSIUYTPRZRS-UHFFFAOYSA-N 286.375 3.365 0 50 CGAA CC(C)c1cc(CN(C)CCC[C@@H]2CCCO2)on1 244673652 HTHUBFURXSSOTN-CYBMUJFWSA-N 266.385 3.189 0 50 CGAA Cc1ncsc1C(=O)Nc1cc(-c2ccccc2)nn1C 1940197994 GNZFZXURHRBYNU-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H](C)[C@H]1C 299872844 RJBPGPJRMXKQEX-CKEIUWERSA-N 275.392 3.195 0 50 CGAA CC[C@H](C)NC(=O)N1CCOc2ccc(Cl)cc2C1 822635467 QMQGPVKXMLGPLJ-JTQLQIEISA-N 282.771 3.043 0 50 CGAA O=C(O)c1cc2cccc(Br)c2s1 63110843 YYKIKWNYRWUIKB-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA in-vitro Cc1ccsc1CN(C)C(=O)[C@H](C)n1cccc1 952872553 QWZNGXPUYLZITK-LBPRGKRZSA-N 262.378 3.078 0 50 CGAA COC(=O)c1cc(Br)cc2c1cnn2C(C)C 95836058 PNWPGLSNRZLQEG-UHFFFAOYSA-N 297.152 3.166 0 50 CGAA in-vitro Brc1cncc(CN[C@]23CCCC[C@@H]2C3)c1 631228389 YCKIXRCIHSUUSN-YPMHNXCESA-N 281.197 3.266 0 50 CGAA C[C@]1(CO)CCCCN1Cc1cccc(Cl)c1 170089227 ITIDMRAORKYCAE-CQSZACIVSA-N 253.773 3.077 0 50 CGAA CCCn1cc(N[C@@H](C)Cc2ccccc2F)cn1 188355350 HMJPBMGOPUOLRH-LBPRGKRZSA-N 261.344 3.475 0 50 CGAA CC[C@@H](Cc1cccc(-c2cccnc2)c1)C(=O)O 657203769 XGHZUOGAPMOVDN-ZDUSSCGKSA-N 255.317 3.402 0 50 CGAA CN(Cc1ccon1)Cc1ccccc1C(F)(F)F 97713473 DAOCAPDBDZLXMR-UHFFFAOYSA-N 270.254 3.325 0 50 CGAA Cc1cc(-c2cc(F)cc3cccnc23)nc(N(C)C)n1 1506402578 KBLZIXAYRNXTIZ-UHFFFAOYSA-N 282.322 3.205 0 50 CGAA COCCNCCCOc1ccc(C(C)C)c(C)c1 3461647 BRHPASCBVHPSDA-UHFFFAOYSA-N 265.397 3.123 0 50 CGAA CN(CCc1c(F)cc(F)cc1F)Cc1cccnc1 19114232 ICBRKWJGNZDLFT-UHFFFAOYSA-N 280.293 3.173 0 50 CGAA FC(F)(F)C(F)(F)c1ccc(Br)cn1 169799201 JBRRBJLDDWCMJK-UHFFFAOYSA-N 276.002 3.498 0 50 CGAA Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1 2345999 CMOHSEXHYOLACH-UHFFFAOYSA-N 271.360 3.333 0 50 CGAA biogenic Fc1ccc(I)c(F)c1Cl 2512348 PLZBGQHUCKRNDK-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA biogenic,in-vitro CCOC(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 23115061 VUDYCGHFINESKJ-LCBVDAKKSA-N 251.370 3.482 0 50 CGAA CC[C@@H]1CCc2sc(C(=O)NC[C@H]3CCCO3)cc2C1 13331143 YISPGWPXTZELSV-DGCLKSJQSA-N 293.432 3.172 0 50 CGAA CCSC[C@@H](C)N(C)Cc1cnc2ccccc2n1 823421465 ICUXBQCCNBJMGB-GFCCVEGCSA-N 275.421 3.203 0 50 CGAA c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1 1443475 SESRXEZHRUUNNG-UHFFFAOYSA-N 289.298 3.003 0 50 CGAA CCCN(CCC)CCN=c1cc[nH]c2ccccc12 2325792505 KBYGGQNAVXSBNT-UHFFFAOYSA-N 271.408 3.191 0 50 CGAA O=C(C(F)F)N(Cc1ccccc1)Cc1ccccc1 192533 JIYOYYWECYVAPM-UHFFFAOYSA-N 275.298 3.481 0 50 CGAA CCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1 289537 WTSWFEUKDYJPPN-UHFFFAOYSA-N 294.310 3.204 0 50 CGAA C[C@@H](OC(=O)Nc1ccccc1)C(=O)OC1CCCCC1 393988 CAGARDYITLNCKU-GFCCVEGCSA-N 291.347 3.500 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1 397461 WQKVKGOMOZDGCA-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA Cc1nn2cccnc2c1-c1cc(F)cc2cccnc12 2356136001 CGSFALMUTPTOKA-UHFFFAOYSA-N 278.290 3.392 0 50 CGAA O=Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 3261590 NLKHLDFWNFUNED-UHFFFAOYSA-N 289.718 3.170 0 50 CGAA CC[C@@H](CO)N(Cc1ccsc1)C(=O)c1ccsc1 55283144 QNZAEYSMFYTDTI-ZDUSSCGKSA-N 295.429 3.223 0 50 CGAA CC[C@@H](CO)N(CCCSC)Cc1ccc(F)cc1 55134041 OAZHRXRFBLJKQB-HNNXBMFYSA-N 285.428 3.152 0 50 CGAA Cc1ccc([C@H](C)CCN2CCN(c3ccccn3)CC2)o1 22077670 RGTXTIJKPALSJZ-OAHLLOKOSA-N 299.418 3.299 0 50 CGAA Cc1cc(Br)c(N)c(Br)c1F 15443756 NCWXWVWAGZEBDB-UHFFFAOYSA-N 282.938 3.241 0 50 CGAA in-vitro c1csc(CN2CCO[C@@H](CC3CCCCC3)C2)n1 65385480 BBPXFEKVGZJRQU-AWEZNQCLSA-N 280.437 3.314 0 50 CGAA COc1ccccc1Cc1noc2cc(O)ccc12 20722588 KYIDYJRQLXXRQC-UHFFFAOYSA-N 255.273 3.133 0 50 CGAA CCc1nc(C)cc(N2CCC[C@H](c3n[nH]cc3CC)C2)n1 67641372 RJADNZKDIZTYLK-AWEZNQCLSA-N 299.422 3.017 0 50 CGAA FC(F)(F)C(Cl)(Br)Br 63148353 WGIRTDAEWOUFQR-UHFFFAOYSA-N 276.277 3.231 0 50 CGAA in-vitro C[C@@H]1C[C@@H]1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C 252467644 XPTBEZQRMJSODT-GYSYKLTISA-N 268.360 3.270 0 50 CGAA Cc1cc2n(n1)[C@H](C(F)F)C[C@H](c1ccco1)N2 2784686 JKHUJZOCTKIJQQ-BDAKNGLRSA-N 253.252 3.148 0 50 CGAA COc1ccccc1C1CCN(C[C@@H]2CCCOC2)CC1 38219500 OKADRUQFGKMRQU-HNNXBMFYSA-N 289.419 3.301 0 50 CGAA Cc1cc2cc[nH]c2cc1NC(=O)NCC(F)(F)F 334275269 RCQFVSQFMKGOCA-UHFFFAOYSA-N 271.242 3.160 0 50 CGAA CC(C)SCCN1CCC(O)(c2ccccc2)CC1 283152828 ONMPOZPQTHAQOT-UHFFFAOYSA-N 279.449 3.112 0 50 CGAA Cc1ccnc([C@H](C)Nc2ccc3c(c2)CCC(=O)N3)c1 286247223 UJDSSRPNJYANQM-LBPRGKRZSA-N 281.359 3.448 0 50 CGAA O=C(O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1 44672083 QCDIRFYRRXSRBK-UHFFFAOYSA-N 278.311 3.297 0 50 CGAA Fc1cnc(/C=C/C2CCCCC2)nc1N1CCOCC1 426380176 VOERLGWDKUGFSE-VOTSOKGWSA-N 291.370 3.046 0 50 CGAA Cc1cnc(C(=O)N[C@@H]2CC[C@H](c3cccc(F)c3)C2)o1 291876315 WYUUTPIAALEFPX-GXTWGEPZSA-N 288.322 3.188 0 50 CGAA Cn1nc(-c2ccc(C3CCCC3)cc2)ccc1=O 96139139 HCGWTUVYICDJQJ-UHFFFAOYSA-N 254.333 3.105 0 50 CGAA CCOC(=O)c1c(C(F)(F)F)[nH]c2nc(Cl)ccc12 230535088 OGXXKHFRDMJBEF-UHFFFAOYSA-N 292.644 3.412 0 50 CGAA COc1ccc(/C=C/CN2CCCC[C@@H]2CC(=O)O)cc1 97137180 VPMWNTKQRRJGPS-MBVDDHJVSA-N 289.375 3.038 0 50 CGAA COC(=O)c1c(C)cccc1-c1ccc(OC)cc1 97757049 JCUIPTNGJIPBLW-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA Cc1ccc(NCCCNc2nc(C)nc(C)c2C)nc1 91636154 HZVLYFUOQSROIX-UHFFFAOYSA-N 285.395 3.019 0 50 CGAA Cc1c(NC(=O)C2CCCCC2)cccc1-c1nncn1C 827726734 CJRYTLZDWDIAGF-UHFFFAOYSA-N 298.390 3.309 0 50 CGAA O=C(NCc1nc2ccc(Cl)cc2[nH]1)[C@H]1CC12CCC2 584900011 XORGDNMXAOJKKQ-SNVBAGLBSA-N 289.766 3.023 0 50 CGAA CCc1ccccc1C(=O)Nc1ccnn1C1CCOCC1 889899111 RYQHAMIMUOYWON-UHFFFAOYSA-N 299.374 3.049 0 50 CGAA CCSc1ccccc1NC(=O)c1cc(C)nc(C)n1 952873035 TXMVLIAUIRYFKM-UHFFFAOYSA-N 287.388 3.458 0 50 CGAA COc1cccc(CN(C)CCN(C)C2CCCC2)c1F 952977594 KKBRSZOSJLBYOW-UHFFFAOYSA-N 294.414 3.141 0 50 CGAA C[C@@H](c1cnccn1)N1CC2(CC2)c2ccccc21 185311605 LCURZLLVGDZCNY-LBPRGKRZSA-N 251.333 3.089 0 50 CGAA Cc1cc(F)c(C(=O)N2CCSCC[C@@H]2C)cc1F 170611795 JGAWYHJPYWDPRH-JTQLQIEISA-N 285.359 3.241 0 50 CGAA CNC(=O)Nc1cc(C(F)(F)F)ccc1Br 170619038 MFLYWDLQIPCAEZ-UHFFFAOYSA-N 297.074 3.219 0 50 CGAA Cc1ccc([C@H]2CCN(C(=O)Cc3cnc(C)o3)C2)c(C)c1 640248249 BSBOSKYYMXJIDE-HNNXBMFYSA-N 298.386 3.158 0 50 CGAA CN(C(=O)C1(CCF)CC1)c1ccc(F)c(F)c1 555151372 VTKLFQAPDICFIH-UHFFFAOYSA-N 257.255 3.067 0 50 CGAA CC(C)c1cnc(NC(=O)N2C[C@@H](C)OC(C)(C)C2)s1 192397217 AHUJHPVWIJMPSK-SNVBAGLBSA-N 297.424 3.298 0 50 CGAA Cc1ccc([C@@H]2CCN(Cc3ncccc3O)C2)c(C)c1 585084515 KXBMRFGJZIGGNN-OAHLLOKOSA-N 282.387 3.394 0 50 CGAA Cc1cc(C(=O)N2CCc3ccccc3[C@@H](C)C2)c(C)[nH]1 650773626 BADGPLWFFMIEPR-LBPRGKRZSA-N 282.387 3.434 0 50 CGAA COc1ccccc1N1CCN([C@H]2CC[C@H](C)C2)CC1 277013 UIXAGJDENQATEF-GJZGRUSLSA-N 274.408 3.006 0 50 CGAA Cc1cc(C)nc(N[C@H](C)c2nc(C)sc2C)n1 1529151010 DVJFTFNTDJYGPL-SECBINFHSA-N 262.382 3.340 0 50 CGAA CCc1noc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1C 1529119511 IWHXYLAYKSNYFP-QWHCGFSZSA-N 270.332 3.288 0 50 CGAA Cc1c(-c2cncc(O)c2)c(O)nc2ccccc12 1857738785 YHQGMSXOVDTUGJ-UHFFFAOYSA-N 252.273 3.016 0 50 CGAA C=CC(=O)Nc1cc(-c2ccc(C)c(Cl)c2)ncn1 1875368961 UDMBFIGOFJGIKF-UHFFFAOYSA-N 273.723 3.230 0 50 CGAA OC1([C@@H]2CCCN2Cc2cccc(CC(F)(F)F)c2)CC1 1772805875 RAIVYQMAGCRLKG-AWEZNQCLSA-N 299.336 3.281 0 50 CGAA CN1CCC(Sc2ccnc3ccccc23)CC1 5569886 HWIPHHGPLACECO-UHFFFAOYSA-N 258.390 3.421 0 50 CGAA CC[C@@H]1CN(Cc2cc[nH]n2)Cc2ccc(Cl)cc2O1 11784792 QQUFBKNOYANWRN-CQSZACIVSA-N 291.782 3.236 0 50 CGAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1ccc(F)cc1 13856406 KFAHOWZDCJPYIV-ZBFHGGJFSA-N 291.366 3.247 0 50 CGAA CCn1c(S)nnc1[C@@H](C)Oc1ccc(F)cc1F 17009473 AIGOTKWFYQCTPM-SSDOTTSWSA-N 285.319 3.005 0 50 CGAA CCOC(=O)/C(C)=C/c1ccccc1OC(F)F 164928067 ROGFUZGYVNJANY-CMDGGOBGSA-N 256.248 3.254 0 50 CGAA CCn1nc(-c2ccccn2)nc1-c1cc(C)n(C(C)C)n1 1857675164 MNCCCCTZKZFSED-UHFFFAOYSA-N 296.378 3.113 0 50 CGAA Cc1cccc(C(=O)N2CCOc3ccncc32)c1Cl 119256738 YSAVCYNTXODOMY-UHFFFAOYSA-N 288.734 3.083 0 50 CGAA Cc1sc2ncnc(N[C@H](CC(C)C)C(=O)O)c2c1C 250177 UJWOZGROTIHBMW-SNVBAGLBSA-N 293.392 3.219 0 50 CGAA Cn1ccc(-c2nc(-c3ccc(OC(C)(C)C)cc3)no2)n1 1212523878 WBUHWNATNBCKQW-UHFFFAOYSA-N 298.346 3.314 0 50 CGAA COc1ccc(-c2cc3cccnc3cc2F)cn1 1239727010 QNBDQINXUQLYBC-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA CCCc1nnc(NC(=O)c2cc(C)cc(Cl)n2)s1 930422155 ZXXFTDKVNDIELK-UHFFFAOYSA-N 296.783 3.100 0 50 CGAA CC1=NO[C@](C)(C(=O)N(C)c2ccc(C(C)C)cc2)C1 1127030179 BNZYPILAFOAILI-INIZCTEOSA-N 274.364 3.328 0 50 CGAA Oc1ncc(Br)cc1C(F)(F)C(F)(F)F 1857782566 UXOOYZXPODVITH-UHFFFAOYSA-N 292.001 3.204 0 50 CGAA OCC[C@H](CN[C@H]1C[C@H]2C=C[C@@H]1CC2)c1ccccc1 863983429 HTHGNKODLXWZRK-HPBDAGMYSA-N 271.404 3.097 0 50 CGAA CC[C@H]1CC[C@H](C)N1c1nc(C(=O)OC)cc2ccncc12 1775999501 SQDUQPPNXQKDGD-AAEUAGOBSA-N 299.374 3.184 0 50 CGAA COc1cc(OC)cc(Oc2ccccc2C(=O)O)c1 336335 PUOKZODSNTUTQD-UHFFFAOYSA-N 274.272 3.194 0 50 CGAA C[C@H]1Oc2ccccc2O[C@]1(O)c1ccc2ccccc2n1 44222 ULCJRBJBKONOJK-XIKOKIGWSA-N 293.322 3.240 0 50 CGAA C[C@H](c1ccccc1)[C@@H]1OC[C@H](CN2CCCCC2)O1 187167 ODYIWFSYHAIAAO-HYVNUMGLSA-N 275.392 3.018 0 50 CGAA CCC(CC)NCc1ccc(OC)c(C)c1OC 263371 JBKOBZHFYGCPLW-UHFFFAOYSA-N 251.370 3.290 0 50 CGAA CC(C)(C)[C@H](O)CSc1nc2ccccc2[nH]1 305251 FJEIFUPMNIQGNG-LLVKDONJSA-N 250.367 3.062 0 50 CGAA CCCn1cnc2cc(NCc3ccccn3)ccc21 350224 KFCSKMZRASTESH-UHFFFAOYSA-N 266.348 3.453 0 50 CGAA NC(=O)N[C@H](c1ccccc1)c1ccccc1Cl 437832 CUSODORKHKDFPG-CYBMUJFWSA-N 260.724 3.098 0 50 CGAA O=C(OCc1c(F)cccc1Cl)c1ccco1 621207 SNJBAHAZTKAKLE-UHFFFAOYSA-N 254.644 3.429 0 50 CGAA CCOC(=O)[C@H](C(=O)Nc1ccccc1)C1CCCCC1 1225988 KKLUFSTUXUXXQZ-HNNXBMFYSA-N 289.375 3.385 0 50 CGAA Cc1ccc(F)c(-c2ccc(CN(C)C)cc2CO)c1 2356156534 GNPZRQLDGMZENQ-UHFFFAOYSA-N 273.351 3.355 0 50 CGAA COc1ccc(OCCCN2CCC[C@@H](C)C2)cc1 3003195 CTJUFJUWNLQQGI-CQSZACIVSA-N 263.381 3.196 0 50 CGAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cccs1 4126622 PTQHCZWMEPENLU-UHFFFAOYSA-N 261.390 3.447 0 50 CGAA O=C(Nc1n[nH]c(C2CCCCC2)n1)C1CCCCC1 4272454 XBMMSZZYUGBCHT-UHFFFAOYSA-N 276.384 3.371 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)Cc2ccccc2C)c1 6729177 PTBVBDWTTRTVKA-UHFFFAOYSA-N 297.354 3.271 0 50 CGAA CCSc1nnc(NC(=O)Cc2cccc(C)c2)s1 6742273 ATISHBRJZSKRSS-UHFFFAOYSA-N 293.417 3.140 0 50 CGAA O=C(NC[C@@H]1C[C@H]1c1ccccc1)N[C@@H]1C[C@H]1c1ccco1 413562873 ALFIOHKWXYRSEZ-CAOSSQGBSA-N 296.370 3.238 0 50 CGAA CC[C@H]1CCCCN1c1nnc(-c2ccccc2)n1C 225688315 HCUMSTYYZPZXIG-AWEZNQCLSA-N 270.380 3.251 0 50 CGAA CCc1nc([C@@H](C)NC(=O)Nc2ncc(C)s2)cs1 111428385 KUTOZJAELNLFRA-MRVPVSSYSA-N 296.421 3.353 0 50 CGAA Cc1cccc(CN(CCN(C)C)Cc2ccsc2)n1 55360548 QLQZTGZTGLYZMH-UHFFFAOYSA-N 289.448 3.015 0 50 CGAA COc1cccc(Cl)c1-c1csc(C(N)=O)c1 67934180 FNYOKJDZEGVTTN-UHFFFAOYSA-N 267.737 3.176 0 50 CGAA CN(C)Cc1ccccc1Oc1ccc(F)c(CO)c1 67563388 RYIOXVCCRUWRKC-UHFFFAOYSA-N 275.323 3.172 0 50 CGAA C[C@H](NC(=O)CCc1ccccc1)c1ccc(O)cc1 1423400 PEYVKIUIQQJRRG-ZDUSSCGKSA-N 269.344 3.202 0 50 CGAA CC(=O)C(Cc1cccc(C(F)(F)F)c1)C(C)=O 4002372 RSJOPHGHBBOVCE-UHFFFAOYSA-N 258.239 3.042 0 50 CGAA Fc1ccc(CSc2nc(-c3ccccn3)n[nH]2)cc1 4488114 MCVJENUEMFGDBU-UHFFFAOYSA-N 286.335 3.298 0 50 CGAA C[C@H](c1cccs1)N(C)CCc1cscn1 253415715 LOXVOZWALZBTHP-SNVBAGLBSA-N 252.408 3.440 0 50 CGAA Cc1cnc(N2CCC[C@H]2C[C@@H](O)c2ccccc2)nc1C 253417145 XPWSRSSWVJHQQV-DLBZAZTESA-N 297.402 3.186 0 50 CGAA FC(F)(F)CCc1ccnc(NCc2ccco2)n1 71746178 UVTNVJWJXBZLNK-UHFFFAOYSA-N 271.242 3.177 0 50 CGAA CC1(C)CN(C(=O)c2ccc[nH]2)C[C@H]1c1ccccc1 123162941 RVRVHOCRRABRMR-AWEZNQCLSA-N 268.360 3.281 0 50 CGAA CC(C)c1nccc(N2CCC[C@H]2c2cccnc2)n1 377615510 OQQWOXDAHMKYGD-AWEZNQCLSA-N 268.364 3.337 0 50 CGAA CCOc1ccccc1OCC(=O)N1[C@H]2CCC[C@H]1CC2 378030667 KJVHLHBRRKIYAU-KBPBESRZSA-N 289.375 3.008 0 50 CGAA Cc1nc(CC2CCN(C[C@@H](C)c3ccccc3)CC2)no1 216395620 ZJSIXWGINBVFMZ-CQSZACIVSA-N 299.418 3.436 0 50 CGAA CCc1nc(NCCCC(=O)O)c2cc(CC)sc2n1 41090315 BGQLFDYGGWPSBU-UHFFFAOYSA-N 293.392 3.093 0 50 CGAA O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCC[C@@H](c2nccs2)C1 242302289 YRDSBYQUJMEBGJ-FQUUOJAGSA-N 288.416 3.061 0 50 CGAA CCCN(C[C@H]1CCCCO1)C(=O)Nc1cncc(C)c1 161809421 FVKBHLOSQAFZDD-OAHLLOKOSA-N 291.395 3.203 0 50 CGAA CCCn1nccc1NC(=O)N[C@H](C)Cc1ccsc1 95517011 LAXVJVXGTDDRFJ-LLVKDONJSA-N 292.408 3.107 0 50 CGAA Cc1cnn(C(C)C)c1Nc1nc2c(s1)c(C)nn2C 96161755 INFSWZVUHCKDPT-UHFFFAOYSA-N 290.396 3.168 0 50 CGAA CCc1cnc(C)nc1CC[C@@H]1COc2ccccc2O1 252480647 CBSZCJDPBAPZFV-CQSZACIVSA-N 284.359 3.120 0 50 CGAA COCC1(CNC(=O)[C@H]2C(C)=C2c2ccccc2)CCCC1 534588645 CFTGFERLKBKEPJ-KRWDZBQOSA-N 299.414 3.413 0 50 CGAA Cc1ccc([C@H](NC2CCNCC2)c2cccnc2)cc1C 952989309 PXMNIMSVCMRUQZ-IBGZPJMESA-N 295.430 3.129 0 50 CGAA CC(C)C(=O)Nc1cccc(C(=O)N[C@@H]2C=CCCC2)c1 952991775 SIOODRMABDIMBN-CQSZACIVSA-N 286.375 3.120 0 50 CGAA CC(C)(C)[C@H]1OCCC[C@@H]1CNC(=O)NC1CCCCC1 170631322 PRQXKBIOKODOBV-HIFRSBDPSA-N 296.455 3.460 0 50 CGAA COc1cc(SC)ccc1NC(=O)c1oc(C)nc1C 193260808 FLTOGLLZPKSISZ-UHFFFAOYSA-N 292.360 3.274 0 50 CGAA C[C@@H](NCc1ccc(-n2cncn2)cc1)C(C)(C)C(F)F 657871077 IQFJPXQRVJNOCP-LLVKDONJSA-N 294.349 3.037 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N[C@H]1CCC[C@H](F)C1 574195529 XIRQHESGVLKVIL-KBPBESRZSA-N 298.789 3.462 0 50 CGAA Cc1ccc(N2CCC(NCCn3cccc3)CC2)cc1 1506407320 MVRGUEMGRFMYFG-UHFFFAOYSA-N 283.419 3.055 0 50 CGAA Cc1ccc(CN2CCC[C@]3(CCC[C@H]3O)C2)c(F)c1F 1704343411 HCEPOMVMHPYIQZ-RHSMWYFYSA-N 295.373 3.400 0 50 CGAA CCc1ccc(C(=O)N[C@H](C)c2ccncc2)cc1 5226779 XKMZVWNUQYERFS-GFCCVEGCSA-N 254.333 3.135 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1cc(C(C)(C)C)on1 12380775 NUESPGWUEMSQMI-LLVKDONJSA-N 288.347 3.378 0 50 CGAA CCN(Cc1ccccc1)Cc1nc(CC2CC2)no1 12438423 BWTRVKBHZCSGQO-UHFFFAOYSA-N 271.364 3.044 0 50 CGAA C[C@H](NC(=O)CSc1ccncc1)c1cccs1 19952484 UJGLJBFMSGAPJM-JTQLQIEISA-N 278.402 3.113 0 50 CGAA O=Cc1csc(-c2cccc(Br)c2)n1 2656618 YNXSRZKASQSOPO-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA in-vitro O=C(Nc1cc(Cl)c2ccccc2n1)[C@H]1CCCO1 585085435 KYMSSNBUWZKRHM-GFCCVEGCSA-N 276.723 3.006 0 50 CGAA Cc1nccn1-c1cncc([C@]23CCCC[C@H]2C3)c1 1875304424 KAQDABQOOFNIOX-BBRMVZONSA-N 253.349 3.407 0 50 CGAA Cc1cc(C(=O)Nc2ccc(F)nc2)c(C)n1CC1CC1 1319221380 NXKHHLHKIJEDHQ-UHFFFAOYSA-N 287.338 3.301 0 50 CGAA CN(Cc1nc(O)c2sccc2n1)[C@@H]1CCC(C)(C)C1 335707285 XDBPVCMNQLKRLW-SNVBAGLBSA-N 291.420 3.407 0 50 CGAA CC[C@]1(O)CCN(Cc2ccc3ccccc3c2)C1 495206635 WRBOGQRTUQFHOK-KRWDZBQOSA-N 255.361 3.187 0 50 CGAA CC[C@H](NCc1noc2c1COCC2)C1CCCCC1 930236656 OANQSPIKJGSHOP-AWEZNQCLSA-N 278.396 3.196 0 50 CGAA CC(C)[C@H]1CCCCCN1C(=O)c1cnc(N)c(Cl)c1 2325728287 GCBHWBRBHVMDQI-CYBMUJFWSA-N 295.814 3.358 0 50 CGAA Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1 28406 KNSBKQZVZJPCGH-UHFFFAOYSA-N 281.355 3.353 0 50 CGAA CN(Cc1ccccc1)C(=O)CCc1ccccc1 30774 RPBRKAIJZNHIOD-UHFFFAOYSA-N 253.345 3.278 0 50 CGAA Cc1cccc(OCC(=O)N2CC[C@@H](c3ccccc3)C2)c1 315698 UHRXJDWLJDDVCZ-QGZVFWFLSA-N 295.382 3.390 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@H]1COc2ccccc2O1 443988 OGOVRHKMTJJFHL-OAHLLOKOSA-N 283.327 3.082 0 50 CGAA COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1 469642 VNLYWXSBBWPODL-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA COc1ccc(CCN[C@@H](C)Cc2ccc(OC)cc2)cc1 757562 CSCVPHQCJHHRLK-HNNXBMFYSA-N 299.414 3.467 0 50 CGAA CCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1 806273 KJYQITTZXAZURJ-UHFFFAOYSA-N 283.327 3.350 0 50 CGAA CCCOC(=O)C[C@@H](C)[C@H](C(=O)OCC)c1ccccc1 2167689 PBCAUOXBGFUMRW-CJNGLKHVSA-N 292.375 3.313 0 50 CGAA COc1cnccc1-c1cccc(-c2ccnn2C)c1 2356136732 HDULFKKJCUVOCP-UHFFFAOYSA-N 265.316 3.158 0 50 CGAA COC(=O)c1cc([C@H](C)c2ccccc2)sc1N 2521236 FLGJKAWEVKYTSD-SECBINFHSA-N 261.346 3.269 0 50 CGAA CC(C)(Oc1ccc(Br)cc1Cl)C(=O)O 2557825 MVGAVLUYDJOUEP-UHFFFAOYSA-N 293.544 3.345 0 50 CGAA CN(C)C(=O)c1ccc(Nc2ccccc2Cl)nc1 2356161470 WVYSYGWCJRWMRX-UHFFFAOYSA-N 275.739 3.180 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@H](CN3CCCCC3)O2)[C@@H](C)C1 4094072 RJXDBTDFBZRPHG-KFGODFMUSA-N 293.451 3.452 0 50 CGAA Cc1ccc2c(c1C)NC(=O)C[C@H]2c1ccc(O)cc1 4488968 PNCJXPUMWXZDGD-HNNXBMFYSA-N 267.328 3.483 0 50 CGAA Cc1cc(N[C@H](C)C[S@](C)=O)c2ccc(F)c(F)c2n1 225409759 VPCKIGHAHNEIJZ-YBYGRFCBSA-N 298.358 3.000 0 50 CGAA O=C1CCc2c(OC[C@@H]3CCCN4CCCC[C@H]34)cccc21 55326631 YOYDVGKDJXTVPL-WMLDXEAASA-N 299.414 3.459 0 50 CGAA Cc1cc2c(cc1O)NC(=O)C[C@H]2c1ccnc(C(C)C)n1 65382630 YFCZIELNGVVVSV-GFCCVEGCSA-N 297.358 3.088 0 50 CGAA CC[C@H]1CC[C@H](C(=O)NCc2cccc3c2OCO3)CC1 249288089 PYSHEQRBXGVMFK-JOCQHMNTSA-N 289.375 3.248 0 50 CGAA COCCN1C(=O)c2ccccc2N[C@H]1c1ccc(C)cc1 25310137 XWDIUQJNBSFHCU-QGZVFWFLSA-N 296.370 3.208 0 50 CGAA O=C(NCC[C@@H]1CCCO1)Nc1ccc(C2CC2)c(F)c1 252484709 GFFDQBNHEAIWSS-ZDUSSCGKSA-N 292.354 3.394 0 50 CGAA O=c1oc2ccccc2n1CN1CCC[C@H]2CCCC[C@H]21 230111301 CKVQWMDUDKOPKL-ZIAGYGMSSA-N 286.375 3.207 0 50 CGAA Cc1ccc(Oc2ccc(C(=O)N3CCCCC3)cc2)nn1 72437426 BWSHMOBEPWCQBP-UHFFFAOYSA-N 297.358 3.203 0 50 CGAA Cc1ccc(F)cc1Cc1nn2c(C(C)C)nnc2s1 71738682 QYXRYUYLNRVIJE-UHFFFAOYSA-N 290.367 3.348 0 50 CGAA CCSc1cccnc1C(=O)N(C)CCCSC 451440006 ZNDGPBMGNUNFLL-UHFFFAOYSA-N 284.450 3.019 0 50 CGAA CO[C@@H](C)C(=O)Nc1cccc(NC2CCCCC2)c1 121625431 SXKBMIWUTLNOMO-LBPRGKRZSA-N 276.380 3.405 0 50 CGAA CCN(C(=O)c1ccccc1-c1ccccc1)[C@H](C)CO 71754171 ZINQZCCZBJUQOT-CQSZACIVSA-N 283.371 3.197 0 50 CGAA O=C1CCCN1[C@@H]1CCCN([C@@H]2C=CCCCCC2)CC1 606433206 WRJGRBSIHXEDQQ-IAGOWNOFSA-N 290.451 3.352 0 50 CGAA Cc1cc(C)nc(-c2ccc([C@H](C)N(C)C)cc2)n1 426544579 YPMYVDAKRLPCHS-ZDUSSCGKSA-N 255.365 3.383 0 50 CGAA c1ccc(-c2ccncc2)c(OCCn2ccnc2)c1 96136134 FTNQQXMXUKTEGV-UHFFFAOYSA-N 265.316 3.024 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 241081935 YSWDCCWQIZKOSC-KOUJMVCDSA-N 286.463 3.005 0 50 CGAA Cc1nc(C)c(C)c(N[C@@H](c2ccccc2)[C@H]2C[C@@H](O)C2)n1 244900020 ZURDDRKEEPOQFA-BBWFWOEESA-N 297.402 3.326 0 50 CGAA COC(=O)[C@]12[C@@H]3c4ccccc4[C@@H]1c1ccccc1[C@@H]32 257358194 SCXNASRRNKGVJA-OXCJFECGSA-N 262.308 3.186 0 50 CGAA O=C(O)c1c(Cl)cc(OC(F)F)cc1Cl 263624274 OXJPUVGTPYBOQN-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Cc1nnc(CN2CCC3(CCc4ccccc43)CC2)s1 299795668 LWAUGAIMKGRVGZ-UHFFFAOYSA-N 299.443 3.327 0 50 CGAA Clc1ccccc1[C@@H]1CCN(CCn2cccn2)C1 299784231 WOIZRMWHEQFNRO-CYBMUJFWSA-N 275.783 3.026 0 50 CGAA COCCc1nc([C@@H](C)Oc2ccc(Cl)cc2C)n[nH]1 670439353 IDVUTXGCUIMDKH-SNVBAGLBSA-N 295.770 3.095 0 50 CGAA CC(C)c1cc(CN[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)on1 239672789 BVHZRRVVZPWHHA-NWANDNLSSA-N 278.396 3.091 0 50 CGAA O=C(Nc1ccccc1CN1CCCC1)c1cncc(F)c1 952975400 ZFMGJVRDILRMAZ-UHFFFAOYSA-N 299.349 3.069 0 50 CGAA CCc1nccn1CCCNc1nc2cc(C)ccc2o1 952990892 USADPMWHERQMCA-UHFFFAOYSA-N 284.363 3.397 0 50 CGAA CC(C)(C(=O)O)[C@H]1CCCN(C(=O)C2CCC=CCC2)C1 634804100 VQEPYTAOSJBQMQ-AWEZNQCLSA-N 293.407 3.082 0 50 CGAA Cc1cc(F)c(Br)cc1NCc1cc[nH]n1 188887849 ABUVBWXTIUCCLV-UHFFFAOYSA-N 284.132 3.232 0 50 CGAA CC[C@@H](C)NCCOCCOc1ccc(C)cc1Cl 2825070 GDAGSMSSCCREMI-CYBMUJFWSA-N 285.815 3.432 0 50 CGAA N#CC1(c2ccc(Br)cn2)CCCC1 146690185 JNXAGGHHMFBJMO-UHFFFAOYSA-N 251.127 3.179 0 50 CGAA Cc1cc(Cl)cc2c(N3C[C@H]4C[C@H](O)[C@H]4C3)ccnc12 1772708520 DCBNNGUQTTUXBX-DGFSRKRXSA-N 288.778 3.014 0 50 CGAA CC[C@@H]1CN2CC[C@]34c5ccccc5N[C@@H]3[C@H](C)[C@@H]1C[C@@H]24 1772492056 KNZUAMRYQXIWSR-RIXFBTBZSA-N 282.431 3.489 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2ccccc2)c1 6725966 PLNYLFOQBKMZGZ-LBPRGKRZSA-N 255.317 3.186 0 50 CGAA Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)no1 13327662 GFLGFHQZRKUILO-UHFFFAOYSA-N 285.130 3.220 0 50 CGAA CC(=O)O[C@@H]1CC(C)=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]21 17263727 VBBXZFLAYWAXSK-HYJCDKNOSA-N 292.375 3.332 0 50 CGAA endogenous,in-man c1csc([C@@H]2NCCc3c2[nH]c2ccccc32)c1 19688738 ORBSTHZLNWEZID-HNNXBMFYSA-N 254.358 3.465 0 50 CGAA O=C(O)CCc1ccc(OCc2ccccc2)cc1 163985 QTSAUVQZNADEKS-UHFFFAOYSA-N 256.301 3.283 0 50 CGAA in-vitro COc1cccc(-c2nn(-c3ccccc3)cc2CO)c1 619524 TWXRCUSQKZDYOY-UHFFFAOYSA-N 280.327 3.040 0 50 CGAA Cc1cc(C)nc(-c2noc([C@H]3CCCOCC3)n2)c1 329568288 HZCCXWPCIVZNSW-LBPRGKRZSA-N 273.336 3.033 0 50 CGAA C[S@@](=O)Cc1noc(-c2ccccc2CC(C)(C)C)n1 904008207 HTKPBLYMECYXOE-HXUWFJFHSA-N 292.404 3.204 0 50 CGAA CCC[C@H]1C[C@H](c2nc(-c3cnsc3)no2)CCO1 864096863 LOHSSAHLEHOMNS-KOLCDFICSA-N 279.365 3.256 0 50 CGAA Fc1cccc2c1CCC[C@H]2NCCc1cccnc1 866230498 VZXGEIKIFSHKCP-QGZVFWFLSA-N 270.351 3.430 0 50 CGAA Cc1ccccc1NN1C(=O)OC2(CCCCC2)[C@@]1(C)O 4751539 VZOFKCZPGVPIHR-OAHLLOKOSA-N 290.363 3.186 0 50 CGAA CC(C)n1ccnc1CNCc1ccc(-c2cc[nH]n2)cc1 2325755671 UFQRWCTUMQYTDW-UHFFFAOYSA-N 295.390 3.144 0 50 CGAA O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CC1 70365 HTFNOMQWWKISSR-UHFFFAOYSA-N 280.327 3.287 0 50 CGAA COc1cccc(N2CCN([C@@H]3CCC[C@H](C)C3)CC2)c1 277021 HXEKKNXIQWDGBK-JKSUJKDBSA-N 288.435 3.396 0 50 CGAA CCOC(=O)c1c(CC(C)C)csc1NC(C)=O 284135 OGOQIEBMFLOHAE-UHFFFAOYSA-N 269.366 3.082 0 50 CGAA O=Cc1ccc(-c2nc3c4ccccc4ccn3c2C=O)o1 434318 PSWKQXBUSXIHHN-UHFFFAOYSA-N 290.278 3.373 0 50 CGAA COc1ccc2c3c(c(=O)oc2c1C)CCCCC3 466457 BSWKJDUVSQKLDA-UHFFFAOYSA-N 258.317 3.379 0 50 CGAA biogenic CC(=O)Nc1ccc(C)cc1C(=O)c1ccccc1 615129 SOWNIRDTJRYCCK-UHFFFAOYSA-N 253.301 3.184 0 50 CGAA O=C(NCc1ccccc1)Nc1ccc2snnc2c1 780645 NHWULSLOMIMZAG-UHFFFAOYSA-N 284.344 3.013 0 50 CGAA COc1ccc(NC[C@H](O)Cn2ccc3ccccc32)cc1 1051606 UDSSMHHWNAXDPQ-INIZCTEOSA-N 296.370 3.123 0 50 CGAA O=Cc1ccc(COc2ccc(Br)cc2)o1 2576718 WZXOMAISDKZWBJ-UHFFFAOYSA-N 281.105 3.434 0 50 CGAA COc1ccccc1CNC(=O)[C@@H](C)Oc1cccc(C)c1 3524212 PIEGMPKMXJAADO-CQSZACIVSA-N 299.370 3.087 0 50 CGAA CCc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1 4841821 FDHHPJLSJXRDQG-UHFFFAOYSA-N 283.327 3.288 0 50 CGAA Cc1ccc(NC(=O)NCc2ccncc2)c(C)c1 6715664 LLJHGVLSRNXBEP-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CCc1cc(C(=O)N(CC)Cc2ccncc2)cs1 6715772 GQRWMMUFYIGVFO-UHFFFAOYSA-N 274.389 3.368 0 50 CGAA Cc1ccn(-c2ccc(NC(=O)C3CC=CC3)cc2)n1 225465333 SYOZRFBCSKZNEW-UHFFFAOYSA-N 267.332 3.085 0 50 CGAA CC(=O)c1[nH]c(C)c(-c2nc(Cc3ccccc3)no2)c1C 106826328 TTXGHHRVBVVWOL-UHFFFAOYSA-N 295.342 3.475 0 50 CGAA CCCn1ccnc1CN1CCN(c2ccccc2)C[C@@H]1C 67539817 JJARYQQKRMCOSC-INIZCTEOSA-N 298.434 3.004 0 50 CGAA CC1CCC(N/C=C2\C(=O)Nc3ccccc32)CC1 100152430 JEERIRZSZGLEKE-UVTDQMKNSA-N 256.349 3.148 0 50 CGAA O=C(O)c1nc(SCc2ccccc2F)ncc1Cl 28291936 QEYCJOWPQYINIZ-UHFFFAOYSA-N 298.726 3.260 0 50 CGAA c1ccc2c(c1)CCN(c1ncnc3sccc13)CC2 301263419 BXPYPHJEFIGWLJ-UHFFFAOYSA-N 281.384 3.297 0 50 CGAA CO[C@H](c1ccccc1)c1nc(CCc2ccccc2)n[nH]1 65526357 XUKBYQDTSSGJII-QGZVFWFLSA-N 293.370 3.326 0 50 CGAA Cc1ccc(-c2ccnc(N3CCCCC3)n2)cc1 67320799 ZJSMQVBWYYXUPZ-UHFFFAOYSA-N 253.349 3.442 0 50 CGAA CO[C@H]1CCC[C@H]1NC(=O)c1c(Cl)cccc1Cl 252495401 OPVBTWNNVUWDNU-MNOVXSKESA-N 288.174 3.291 0 50 CGAA OCc1cccnc1Sc1ccc(Br)cc1 168678 MXMJUUPVVBMWQO-UHFFFAOYSA-N 296.189 3.488 0 50 CGAA Cc1occc1C(=O)Nc1ncc2c(n1)CCC(C)(C)C2 253432506 KUXFBHNUGSSYDS-UHFFFAOYSA-N 285.347 3.145 0 50 CGAA O[C@]12CCCC[C@@H]1[C@@H](c1ccc(Cl)cc1)NCC2 4012282 KUYBDOWEEWZIMG-KFWWJZLASA-N 265.784 3.296 0 50 CGAA biogenic CC(C)c1nn(C)cc1Nc1ncnc2ccc(F)cc12 360268215 RTCVTRPDPSAZKD-UHFFFAOYSA-N 285.326 3.369 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1cc2c([nH]1)CCCC2 448630910 SUWFBLRTJHWWRV-LBPRGKRZSA-N 280.371 3.485 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1Cc1c(F)cccc1F 71765149 ZNRQHUMLHGAKIV-INIZCTEOSA-N 295.329 3.027 0 50 CGAA Cc1ccc(Nc2nc3ccccc3n2CC(=O)O)cc1 35635560 KFSMJMGVQQGMPY-UHFFFAOYSA-N 281.315 3.173 0 50 CGAA Cc1c[nH]nc1CNC1CCN([C@H](C)c2ccccc2)CC1 368093271 PXBRDAKFUNGBJH-OAHLLOKOSA-N 298.434 3.033 0 50 CGAA Cn1nccc1NC(=O)N[C@H]1CCC(C)(C)c2ccccc21 125257047 AGPRORSHRFBWQP-AWEZNQCLSA-N 298.390 3.354 0 50 CGAA C[C@@H](CNC(C)(C)C)C(=O)c1cn(C)c2ccccc12 34454676 QGWPHKRZVNQLLD-LBPRGKRZSA-N 272.392 3.385 0 50 CGAA O=C1C[C@H]2C[C@@H]1[C@H](c1nc(-c3ccc4c(c3)CCC4)no1)C2 333630963 GQBSDXYYXVAMNG-COLVAYQJSA-N 294.354 3.308 0 50 CGAA CCCc1nc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)cs1 97480144 YDZMXXXOPICVFF-QWHCGFSZSA-N 286.400 3.382 0 50 CGAA O=C1C[C@H](Cc2ccccc2)CN1CCCCCF 95505602 RHCMAFHCZXKTCP-HNNXBMFYSA-N 263.356 3.217 0 50 CGAA Cc1ccc(F)cc1NC(=O)N1CCC[C@@H](N(C)C)CC1 96140372 BIOFONNSSOMZKM-CQSZACIVSA-N 293.386 3.082 0 50 CGAA COC[C@H]1CCCN(Cc2c[nH]c(CC3CCCC3)n2)C1 97660341 IFIRYSVJQAOZQX-HNNXBMFYSA-N 291.439 3.001 0 50 CGAA CC(C)Cc1cc(C(=O)N(C)[C@H](C)c2cncs2)on1 91594726 OIPUOHCGUVYDSM-SNVBAGLBSA-N 293.392 3.163 0 50 CGAA c1cncc(-c2ccnc3nc(C4CCCCC4)nn23)c1 253412316 QPMGHUBXKKYCJZ-UHFFFAOYSA-N 279.347 3.234 0 50 CGAA Clc1ccccc1C1(N[C@H]2CCCOC2)CC1 534587711 NVDKEJARCKZRLN-NSHDSACASA-N 251.757 3.098 0 50 CGAA Cc1cc(C)cc(C2(CNC(=O)c3cc[nH]n3)CCCC2)c1 534589466 OXVDLRJXPYKJIQ-UHFFFAOYSA-N 297.402 3.268 0 50 CGAA Cc1ccc2c(c1)CN(Cc1cccnc1)C[C@@H](C)O2 299772139 YRSYBQZTILLVIY-CQSZACIVSA-N 268.360 3.173 0 50 CGAA C1=CC[C@@H](CN2CCCC[C@H]2CN2CCCC2)CC1 820403437 HAFRQGUGBPUMCX-SJORKVTESA-N 262.441 3.293 0 50 CGAA CC(C)[C@H](c1ccccn1)n1cnc2cc(F)ccc2c1=O 584903634 KTDBQNGCIQVIHM-MRXNPFEDSA-N 297.333 3.176 0 50 CGAA Fc1ccc(CN[C@@H]2COc3ccccc3C2)c(F)c1 14977448 TWLWOGOGJBRMCX-AWEZNQCLSA-N 275.298 3.058 0 50 CGAA Clc1cnn(CCN(Cc2ccsc2)C2CC2)c1 244795208 RBNFQHOAOYKGJK-UHFFFAOYSA-N 281.812 3.263 0 50 CGAA CCS[C@@H]1CCCC[C@@H]1NCc1nc(C2CC2)no1 170085949 DZEJPCMLQKRJKT-NWDGAFQWSA-N 281.425 3.101 0 50 CGAA Cc1ccc(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)s1 190291569 QZCHGRDPILFHQK-ZFWWWQNUSA-N 293.457 3.326 0 50 CGAA c1csc(-c2n[nH]cc2N[C@@H]2CCOC3(CCC3)C2)n1 568718313 XXFNCLGMHGPMKG-SNVBAGLBSA-N 290.392 3.047 0 50 CGAA c1ccc(-n2cc(CNC3CCC4(CC3)CC4)nn2)cc1 752928356 SVHBGPWWSFGNQO-UHFFFAOYSA-N 282.391 3.080 0 50 CGAA Cc1cccc(CN2CCC[C@@H]2c2cc(C)on2)n1 97681682 KRTNIZFVMBTWNG-OAHLLOKOSA-N 257.337 3.024 0 50 CGAA CC(C)O[C@@H]1CCN(C(=O)c2cccn2C2CCCC2)C1 1615046901 MFQPMUIFRNHFFC-OAHLLOKOSA-N 290.407 3.243 0 50 CGAA Cc1nc(NC[C@@H]2CCCO2)c2c(C)c(C)sc2n1 383042 DRMMGUFBHCAJBJ-NSHDSACASA-N 277.393 3.207 0 50 CGAA O=C(Nc1ccc2nsnc2c1)NC1CCCCC1 780640 XPTCSEGXLJSYKX-UHFFFAOYSA-N 276.365 3.146 0 50 CGAA CNc1nc(C)c(-c2cc(F)ccc2OC)s1 1506418928 WTYADMLNPLZBOX-UHFFFAOYSA-N 252.314 3.308 0 50 CGAA CCOC(=O)c1sc(NC(=O)c2ccccc2)cc1C 2616672 RLBHIGREWKWORS-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA COc1ccc2nc(C)cc(Br)c2c1 19721493 GKOUTMWNNUHDTO-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA CCOC(=O)CCc1cc2c(cn1)[nH]c1ccccc12 169794993 MRIUCZZFBUVUAJ-UHFFFAOYSA-N 268.316 3.212 0 50 CGAA O=C(OCc1ccc(C(F)(F)F)cc1)n1ccnc1 167982714 MAEZLMYBHFOWHP-UHFFFAOYSA-N 270.210 3.087 0 50 CGAA O=C(O)Cc1cccc(-c2cc3ccccc3nc2O)c1 1875247479 WYKMDUUTDVZUCE-UHFFFAOYSA-N 279.295 3.235 0 50 CGAA O=C(O)c1cc(Br)cc(OC(F)(F)F)c1 2528423 OYWFMHKHBDYTKB-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA in-vitro O=C(O)CC1(NC(=O)c2cccc(C3CCC3)c2)CCC1 909066469 HUCDRQJSGMBHSQ-UHFFFAOYSA-N 287.359 3.081 0 50 CGAA CC(C)(C)c1cn(CC[C@@H](O)c2ccccc2)cn1 865376417 MNGGFTXULBLWPC-CQSZACIVSA-N 258.365 3.304 0 50 CGAA COc1cc(N[C@@H](C)c2snnc2C)cc(OC)c1C 1875285774 YQGPSGOJJIZXRP-VIFPVBQESA-N 293.392 3.345 0 50 CGAA CNc1cccnc1CNc1cc(C)nc(C2CCC2)n1 1775994530 AVIDHYLKCPHSFU-UHFFFAOYSA-N 283.379 3.101 0 50 CGAA Cc1onc(-c2ccccc2Cl)c1C(=O)n1cccn1 37189 GVTAPDQOWYWGMM-UHFFFAOYSA-N 287.706 3.188 0 50 CGAA c1ccc(-c2ccccc2OCCCN2CCOCC2)cc1 20118164 KHLKQGVEAQVFKH-UHFFFAOYSA-N 297.398 3.455 0 50 CGAA Fc1cc(Cl)ccc1-c1cnc(-c2ncccn2)cn1 2325864860 BURGUQSSDLGHQO-UHFFFAOYSA-N 286.697 3.393 0 50 CGAA Cc1cc(=O)oc2ccc(OC(=O)CC(C)C)cc12 79420 ZPUMWRHICOLAAJ-UHFFFAOYSA-N 260.289 3.053 0 50 CGAA O=c1oc(-c2cccs2)nc2sc3c(c12)CCC3 198082 NGYOCZJOZFYKLF-UHFFFAOYSA-N 275.354 3.467 0 50 CGAA O=C1c2ccccc2C(=O)N1Cc1c(F)cccc1Cl 470072 MZJSCHLGZNNBEL-UHFFFAOYSA-N 289.693 3.275 0 50 CGAA CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N 615882 XRWMYQLURQHNCL-UHFFFAOYSA-N 272.348 3.315 0 50 CGAA Cc1cnnc(-c2ccc3c(c2)OC(F)(F)O3)c1C 2356137654 UGIQWFWRHUKMLZ-UHFFFAOYSA-N 264.231 3.082 0 50 CGAA c1ccc(PCCCPc2ccccc2)cc1 2560473 AVNRJUHUOZDFKS-UHFFFAOYSA-N 260.257 3.385 0 50 CGAA COc1cc(C)ccc1OCC(=O)Nc1ccccc1F 3608757 IZYFECJVVKWBAL-UHFFFAOYSA-N 289.306 3.160 0 50 CGAA C[C@H]1CCCCN1C(=O)c1cc(-c2ccccc2O)on1 3908542 BLSROVLPXULTKS-NSHDSACASA-N 286.331 3.062 0 50 CGAA CCC(=O)Nc1nonc1-c1nc2ccccc2n1C(C)C 4386641 MQIMENVUTZDYFV-UHFFFAOYSA-N 299.334 3.016 0 50 CGAA CCOc1ccc(NC(=O)N[C@H](C)c2ccncc2)cc1 6715720 ZVWNHZNFUHNITN-GFCCVEGCSA-N 285.347 3.363 0 50 CGAA COc1ccc([C@@H](C)NC(=O)C2CCCCC2)cc1 6741756 UJYDKIGWHXNCQS-GFCCVEGCSA-N 261.365 3.453 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2cccc(O)c2)c1 6746442 NDBRTTOXZHRQGQ-ZDUSSCGKSA-N 285.343 3.415 0 50 CGAA COc1ccc(C(=O)Nc2cccc(F)c2)cc1C 9140038 YCVLPOXHQUVWLG-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA CC(C)c1ccc(CN2CCN3CCC[C@H]3[C@@H]2C)cc1 22587911 RMIYJCRPEXMDGJ-YJBOKZPZSA-N 272.436 3.479 0 50 CGAA Cc1ccccc1OCC(=O)Nc1ccnn1C1CCCC1 58871735 CKKWWGIXNKWJHG-UHFFFAOYSA-N 299.374 3.324 0 50 CGAA CCc1noc(C)c1C(=O)Nc1c[nH]c2ccccc12 20452794 WMZPAFZLYQETJT-UHFFFAOYSA-N 269.304 3.279 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)N(C)C/C=C/c1ccco1 67934411 JJFHLKKLJLXXNA-VUDGCMKMSA-N 259.353 3.326 0 50 CGAA c1ccc(-c2ccccc2OCCN2CCOCC2)cc1 20118113 RSRPLGDEIMGJCZ-UHFFFAOYSA-N 283.371 3.065 0 50 CGAA C[C@@H](Cc1cccc(F)c1)NCCc1nc2ccccc2[nH]1 67783798 SLUBUZUZIBFZAA-ZDUSSCGKSA-N 297.377 3.465 0 50 CGAA CC1=C[C@H](C)C[C@H](CN[C@H]2CCN(c3ccccn3)C2)C1 252571493 YBAIOEPLEZOJGE-XIRDDKMYSA-N 285.435 3.242 0 50 CGAA c1ccc2c(c1)CC[C@H](N[C@@H]1[C@@H]3CCO[C@H]3C13CCC3)C2 230191114 XZOVXEARMQFIAA-WNRNVDISSA-N 283.415 3.091 0 50 CGAA OCc1ccc(-c2nccn2-c2ccc3ncsc3c2)o1 72426701 YBXAMWYOHYPUPH-UHFFFAOYSA-N 297.339 3.234 0 50 CGAA Cn1c([C@@H]2CCCN2Cc2ccccn2)nc2ccccc21 72161258 IQVGDRQWASWPMJ-KRWDZBQOSA-N 292.386 3.305 0 50 CGAA C[C@@H](N[C@H](CCO)c1ccccc1)c1cccc(O)c1 253432790 OCMGUEDIKVZBEN-CXAGYDPISA-N 271.360 3.167 0 50 CGAA COc1ccccc1[C@H](C)N(C)C(=O)C1CC=CC1 77735544 CVXMHPNIANJIFR-LBPRGKRZSA-N 259.349 3.181 0 50 CGAA C[C@@H](CN(C)CCc1ccccc1)c1nccs1 183929738 HXBVZNIIMLVTCN-ZDUSSCGKSA-N 260.406 3.421 0 50 CGAA Cc1cnc(Cn2ccnc2[C@H](C)c2ccccc2)cn1 71750660 NUHSGUBEPYRGIM-CQSZACIVSA-N 278.359 3.182 0 50 CGAA Cc1ccnc(C(=O)N2CC3(CCCCC3)[C@@H]2C(C)C)n1 334613576 IUOSOEJIYJKYFR-AWEZNQCLSA-N 287.407 3.216 0 50 CGAA OC[C@H]1CCN(Cc2ccc(OCc3ccccc3)cc2)C1 336721831 UYPBTUFAKGSPAX-SFHVURJKSA-N 297.398 3.080 0 50 CGAA CCCO[C@@H]1CCCN(C(=O)Nc2ccc(Cl)nc2)C1 49396576 YLDPIPUUJYUAQF-GFCCVEGCSA-N 297.786 3.158 0 50 CGAA Brc1ccccc1CCCN1CCCC1 230532036 NDTCROLXWUUNHA-UHFFFAOYSA-N 268.198 3.478 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC2CCCC2)CC1 238192390 BWYYVYIBDTZGRZ-HDJSIYSDSA-N 282.428 3.355 0 50 CGAA Cc1nc2ccc(Br)nc2n1C(C)C 97757552 KARQRQWTKJYTON-UHFFFAOYSA-N 254.131 3.083 0 50 CGAA CCc1noc(Cc2c(C)nn(-c3ccccc3)c2C)n1 95371899 TZRRKTLCYMSTSD-UHFFFAOYSA-N 282.347 3.025 0 50 CGAA CCCCn1ncnc1-c1csc(CCC)n1 91486704 NYVKNKIDNRBDKK-UHFFFAOYSA-N 250.371 3.154 0 50 CGAA CC(C)=CCC[C@]1(C)CCC(=O)N(CCn2ccnc2)C1 91809052 OILAHSKTALMBPF-QGZVFWFLSA-N 289.423 3.258 0 50 CGAA CCn1cc(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@H]2C)cn1 247502437 VBJRLSBZTLIFMB-CKEIUWERSA-N 297.402 3.310 0 50 CGAA CC[C@@H](c1ncnn1Cc1ccc(F)cc1)N1CCCC1 822667803 NJRRGICDCDDIOM-HNNXBMFYSA-N 288.370 3.012 0 50 CGAA Cc1ccnc(NC2(c3cc(F)cc(F)c3)CC2)n1 826559482 HUXSEQMKISQOED-UHFFFAOYSA-N 261.275 3.164 0 50 CGAA c1nc(C2CCCCC2)ncc1CN1CCc2nocc2C1 670438282 SPPMAPSRIPJSOH-UHFFFAOYSA-N 298.390 3.071 0 50 CGAA O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H]1C2 685965974 KAKTWVYNDZQZCE-MWLCHTKSSA-N 276.279 3.032 0 50 CGAA N[C@H](CCC(F)(F)F)C1(O)CCCCCCC1 958527511 AXOHRKAOQONNKS-SNVBAGLBSA-N 253.308 3.132 0 50 CGAA Cc1ccccc1CNC(=O)NCCC[C@@H]1CCCCO1 186597389 YICZKKPOGDLJEY-INIZCTEOSA-N 290.407 3.144 0 50 CGAA C[C@@H](NC/C=C/c1ccccn1)[C@@H](c1ccccc1)N(C)C 585117739 VKOHGPOPNOWCOS-FNBKNRNNSA-N 295.430 3.376 0 50 CGAA Cc1ccc(OCC(=O)N2CCCCCC2)c(C)c1 466986 IIYZAPNOICCWID-UHFFFAOYSA-N 261.365 3.085 0 50 CGAA COc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 64265 UOTJIAJXFWBNOL-YCRREMRBSA-N 297.310 3.076 0 50 CGAA COc1nc(NCc2c(F)cccc2Cl)ncc1F 1704326543 GOXKUXDTYPABKJ-UHFFFAOYSA-N 285.681 3.029 0 50 CGAA COc1ccccc1NC(=O)c1ccc(F)c(F)c1F 16649014 QCGZTROILYUVGW-UHFFFAOYSA-N 281.233 3.365 0 50 CGAA Oc1nc2cccc(-c3cc(Cl)c(O)cc3F)c2[nH]1 1772804089 FSXLBLCONAICNK-UHFFFAOYSA-N 278.670 3.434 0 50 CGAA Cc1cc(OCC(=O)c2ccc(O)cc2O)ccc1Cl 5175422 LXDPAZUWGBOXBQ-UHFFFAOYSA-N 292.718 3.321 0 50 CGAA CC[C@@H](NC(=S)c1ccccc1)n1nnc2ccccc21 5337074 BTHBBCKPRHMOPS-HNNXBMFYSA-N 296.399 3.305 0 50 CGAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(Cl)cc1 13549251 NIIZPMXJNACBIP-VXGBXAGGSA-N 263.724 3.020 0 50 CGAA CCc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1 13744382 VLYSGGYDCDOODM-UHFFFAOYSA-N 299.370 3.196 0 50 CGAA Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)cc(O)c12 18190903 KRDWMYRUEPTVDW-UHFFFAOYSA-N 293.248 3.453 0 50 CGAA COC(=O)c1cc(C(C)=O)ccc1OCc1ccccc1 2545417 CCBVZNHYLQHOLD-UHFFFAOYSA-N 284.311 3.255 0 50 CGAA in-vitro CCCn1cc(NC(=O)N2CC3(CCC3)[C@@H]2C(C)C)cn1 814651626 JXIJOMDONBMQQK-AWEZNQCLSA-N 290.411 3.336 0 50 CGAA CC1(C)C[C@@H]1CC(=O)N1CCC2(CCC(=O)CC2)CC1 1875313199 YMVJZJCMPFRJFM-ZDUSSCGKSA-N 277.408 3.175 0 50 CGAA O=C(Nc1cncc(Cl)c1)[C@@]12CCCC[C@@H]1C2 895073659 HXGHUZQBFHUZKP-NOZJJQNGSA-N 250.729 3.254 0 50 CGAA Cc1cccc(CN2CC[C@H](Oc3cccnc3)C2)c1 177969484 ZEKBBAJQDOAFEZ-KRWDZBQOSA-N 268.360 3.043 0 50 CGAA CCCn1ccnc1CNc1nc(C)nc2sccc12 55109094 TULGWLGESCCTTA-UHFFFAOYSA-N 287.392 3.218 0 50 CGAA CC1(C)CCC[C@@](O)(CNc2nc(C3CC3)ns2)C1 302502625 PDSHGPQHOWFEGN-AWEZNQCLSA-N 281.425 3.159 0 50 CGAA Cc1noc([C@H]2CCCN([C@@H](C)c3ccccc3)C2)n1 194322383 FLUOIMYXPSUFKP-WFASDCNBSA-N 271.364 3.319 0 50 CGAA c1ccc2[nH]c(C3CCN([C@H]4CCSC4)CC3)nc2c1 670453070 ANHDPZZHFHSKJS-ZDUSSCGKSA-N 287.432 3.248 0 50 CGAA FC(F)(F)c1nccc(NCCc2cccs2)n1 91708204 SQDLBZLYZOVOKU-UHFFFAOYSA-N 273.283 3.212 0 50 CGAA Cc1cc2cc(CN[C@H](C)c3cn(C(C)C)nn3)ccc2[nH]1 926419692 ZILHYPIPUSUEIF-CYBMUJFWSA-N 297.406 3.500 0 50 CGAA Brc1ccc(CNCc2ccncc2)cc1 360341 XZLSDBMGZIVDIJ-UHFFFAOYSA-N 277.165 3.134 0 50 CGAA CC(C)NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 455501 NSCBKDUHWUVMAS-UHFFFAOYSA-N 294.826 3.077 0 50 CGAA COc1cc(C(C)=O)cc(OC)c1OCc1ccccc1 2144606 VVNNLIIHXUFTIW-UHFFFAOYSA-N 286.327 3.485 0 50 CGAA CO[C@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)o1 2356166206 XHLOTRLVJGWCEK-GFCCVEGCSA-N 283.331 3.240 0 50 CGAA COc1ccc(NC(=O)[C@H](OC)c2ccccc2)cc1 3127776 QMJHBYFMISLQNM-OAHLLOKOSA-N 271.316 3.021 0 50 CGAA COc1cc2c(cc1OC)C(SC)=NC(C)(C)C2 3683213 RPSUUNBXYWODIB-UHFFFAOYSA-N 265.378 3.148 0 50 CGAA biogenic O=C1c2ccccc2C(=O)N1c1cccc2ncccc12 4014803 ISBFPZSZMODNRT-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA CCCCC(=O)Nc1ccccc1C(=O)NC(C)(C)C 4814354 DXBHIJNIJKTNOH-UHFFFAOYSA-N 276.380 3.344 0 50 CGAA Cc1cc(F)ccc1NC(=O)COc1ccccc1 6260295 KNTGLPMCYNKORT-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1COc2ccccc2C1 8112600 AJKJLOWRHBCBOH-AWEZNQCLSA-N 267.328 3.185 0 50 CGAA CC(C)CCc1noc(CN2CCC[C@H](C3CC3)C2)n1 344112033 ROYDCWROURSECG-AWEZNQCLSA-N 277.412 3.280 0 50 CGAA NC[C@H]1Cc2cccc(-c3cccc4[nH]ccc34)c2O1 67983397 UMHQQHPKJNZMNA-GFCCVEGCSA-N 264.328 3.097 0 50 CGAA O=C(O)COc1cc(Cl)c(Cl)cc1Cl 56520 SMYMJHWAQXWPDB-UHFFFAOYSA-N 255.484 3.110 0 50 CGAA biogenic,in-vitro COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC 39297 XZRIVAKQBKTLEQ-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro COC(=O)[C@H](C)c1ncc(C(F)(F)F)cc1Cl 1396642 XLGGAFAZAXXXIU-RXMQYKEDSA-N 267.634 3.030 0 50 CGAA Cc1cc(CCCC(=O)O)c(C)cc1Br 70021501 CPZJCFXWKUOTGN-UHFFFAOYSA-N 271.154 3.473 0 50 CGAA CC1(C)C[C@@]2(C)CC=C[C@]23[C@H]1C=C[C@]3(O)CCCCO 71786175 IONJARUIVQJJDW-HPBDAGMYSA-N 276.420 3.449 0 50 CGAA C(=C/[C@H]1CCCN1c1ncnc2[nH]cnc12)\c1cccs1 368780315 UMCQYKZGNIOHAG-MVIFTORASA-N 297.387 3.097 0 50 CGAA CCCC[C@@H]1C=CCN1Cc1cnn2c(C)cc(C)nc12 215210622 KLXOGJFQBUVYKX-MRXNPFEDSA-N 284.407 3.277 0 50 CGAA FC(F)(F)c1c(Br)ccc2[nH]ncc12 80441572 FECZIZNDPJXBMQ-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA Cc1noc(C)c1CN(C)C(=O)c1cn(C)c2ccccc12 46406195 QLYRJHDVGVKESG-UHFFFAOYSA-N 297.358 3.055 0 50 CGAA O=C(CCc1cccnc1)N1CC[C@H]1c1ccc(F)cc1 223743602 HBFJOWPMYBWTKI-INIZCTEOSA-N 284.334 3.127 0 50 CGAA CN(C)[C@@H](C(=O)NCC1=CCCCC1)c1cccc(F)c1 95381523 AWRBWOSBAPDJJE-MRXNPFEDSA-N 290.382 3.045 0 50 CGAA C[C@@H](Cc1ccc2c(c1)OCO2)N(C)C(=O)OC(C)(C)C 141017176 AXMVJRRNQRXHMX-NSHDSACASA-N 293.363 3.213 0 50 CGAA CC(C)c1nc(CN(Cc2cccnc2)C2CC2)co1 97551235 ZGXKLAWQJLCGLJ-UHFFFAOYSA-N 271.364 3.358 0 50 CGAA CN(C)c1ccc(-c2ccccc2OC(F)(F)F)nn1 96135954 IDEDUWOKGXZTRB-UHFFFAOYSA-N 283.253 3.108 0 50 CGAA Cc1c(Cl)cccc1-c1ccc(/C=C\C(N)=O)o1 352064361 YHHLDVILDXCLRZ-VURMDHGXSA-N 261.708 3.407 0 50 CGAA CN(CCN1C[C@H]2CC[C@@H]1C2)CCn1ccc2ccccc21 299783935 VSFHZINALXOGRH-FUHWJXTLSA-N 297.446 3.057 0 50 CGAA CCCCn1nc(C(C)C)nc1[C@@H](CC)n1cccn1 822888654 BPPSNEMISVFTDD-CYBMUJFWSA-N 275.400 3.398 0 50 CGAA O=c1c2c(F)cccc2ncn1C1(C2CCCC2)CC1 584887014 ZMBVBRBIAJGGBL-UHFFFAOYSA-N 272.323 3.215 0 50 CGAA CC(C)c1ccc(C(=O)N(C)[C@@H](C)c2ccncc2)c(O)n1 930975791 ZTSPNQFGEBCPIY-LBPRGKRZSA-N 299.374 3.139 0 50 CGAA C/C(=C/c1cc(-c2cccs2)n(C)n1)c1cnccn1 408514154 WEZHBZVTHWFKAS-FLIBITNWSA-N 282.372 3.499 0 50 CGAA Cc1ccc(C(=O)N(C)C[C@H](C)c2ccccc2)cc1N 170677604 ZNYQOERETXAJOU-AWEZNQCLSA-N 282.387 3.453 0 50 CGAA CCS[C@@H]1CCCC[C@@H]1NCc1ncc(C)o1 170605264 ZGDRPWXZVGUTBD-NWDGAFQWSA-N 254.399 3.137 0 50 CGAA Cn1cnc2cc(CNC3(C(F)(F)F)CCC3)ccc21 585081129 JHYCKUIUGBICJN-UHFFFAOYSA-N 283.297 3.148 0 50 CGAA C[C@H](C1CC1)N(C(=O)c1ccc2cccnc2n1)C1CC1 585100488 YXONYROOASJIEK-LLVKDONJSA-N 281.359 3.033 0 50 CGAA Cc1nc(N(C)C)sc1C(=O)C(Cl)(Cl)Cl 2023548 HDLNULRPKAAGBR-UHFFFAOYSA-N 287.599 3.070 0 50 CGAA CCCn1ncc(C)c1NC(=O)c1ccc(OC)cc1C 1506401346 CSMCRWXXJJJSIB-UHFFFAOYSA-N 287.363 3.171 0 50 CGAA CSCCCN(C)Cc1ccc2ccccc2n1 216115722 AIGFNSZRTFFDCY-UHFFFAOYSA-N 260.406 3.420 0 50 CGAA O=C(O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 2382050 LFYBNFKZUWTBMM-DUXPYHPUSA-N 250.603 3.457 0 50 CGAA in-vitro CCCn1ncc(N[C@@H](C)[C@H]2CCOC2)c1C1CC1 449416018 QYLJZHLSACVTOK-AAEUAGOBSA-N 263.385 3.007 0 50 CGAA CC[C@@H](C)NC(=O)[C@H](C)Oc1ccccc1Cl 13709569 DJBUQFJJIBQYJP-ZJUUUORDSA-N 255.745 3.022 0 50 CGAA C[C@H](c1ccccc1)[C@H](NC(=O)Oc1ccccc1)C(=O)O 5723171 RFROIAJPXJVKOI-DOMZBBRYSA-N 299.326 3.032 0 50 CGAA Cc1cc(S(=O)(=O)NC2CCCC2)c(C)cc1Cl 13938468 VEVDNJSZXXXACO-UHFFFAOYSA-N 287.812 3.178 0 50 CGAA CCC[C@@H](N1CCSC1=S)n1nnc2ccccc21 15781774 FYYPTWJZGOVDLH-LBPRGKRZSA-N 292.433 3.064 0 50 CGAA O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)[nH]n1 4244833 JFCYETQEMDKJAU-UHFFFAOYSA-N 294.310 3.354 0 50 CGAA in-vitro CC1(C)CN(Cc2cccc(C(=N)O)c2)[C@@H]2CCC[C@H]2O1 336173007 ORQPUPCHWZPRRC-HUUCEWRRSA-N 288.391 3.102 0 50 CGAA CO[C@H](C)c1noc(CN[C@H]2CCCC[C@H]2C(C)(C)C)n1 241124123 JFUCAKNRRLIWAK-UPJWGTAASA-N 295.427 3.472 0 50 CGAA COc1ccc(F)c(CN[C@@](C)(CO)C2CCCCC2)c1 585085895 MPUYLPRHQYTZSI-KRWDZBQOSA-N 295.398 3.255 0 50 CGAA CC(=O)Nc1ccc(-c2cccc3[nH]ncc23)cc1 1240313820 WLBSBJSRXJLVBL-UHFFFAOYSA-N 251.289 3.188 0 50 CGAA Cc1nc2c(s1)[C@H](N(C)C(=O)OC1CC1)CCC2 952995196 DEPSWHYQAKFOKC-LLVKDONJSA-N 266.366 3.060 0 50 CGAA COc1cc(C)cc2c(C)c([C@H](C)NC(C)=O)oc12 1875252370 SNACJEAAFWFJTQ-JTQLQIEISA-N 261.321 3.255 0 50 CGAA Cc1cc(OCC(=O)Nc2ccccn2)cc(C)c1Cl 272522 BDVNBRYHCNNUSU-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N 344967 ZEMJHAZGTAILJN-UHFFFAOYSA-N 277.345 3.183 0 50 CGAA COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 361999 ZVBNMKMNIKGGTN-GFCCVEGCSA-N 271.316 3.101 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1O 621057 WPBPDJCOPCNGAB-SNVBAGLBSA-N 291.734 3.452 0 50 CGAA Cc1ccc2nc(-c3ccc(F)cc3)c(C=O)n2c1 1527715 SNSRTLVVHVJUBH-UHFFFAOYSA-N 254.264 3.261 0 50 CGAA Cc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccco1 2997584 VZYSUPFMFCWUIY-UHFFFAOYSA-N 293.388 3.190 0 50 CGAA COc1ccc2[nH]c(-c3c(C)nn4cccnc34)cc2c1 2356165542 DEHXUPBTXUSTGW-UHFFFAOYSA-N 278.315 3.195 0 50 CGAA CCCCN1C(=O)c2cccc3c(C(C)=O)ccc(c23)C1=O 4873470 XFHWRCXIUVFXHN-UHFFFAOYSA-N 295.338 3.439 0 50 CGAA CCCOc1ccccc1C(=O)NCCc1ccccc1 6698150 NDEGDTWDBWVOSO-UHFFFAOYSA-N 283.371 3.448 0 50 CGAA O=C(Nc1ccc(Br)cc1Cl)NC1CC1 6726311 DBGZABGXWIZYKP-UHFFFAOYSA-N 289.560 3.386 0 50 CGAA CCCNC(=O)Nc1ccc(Br)cc1C 6741055 DFWNWDVKSNIRDY-UHFFFAOYSA-N 271.158 3.289 0 50 CGAA CCCCCc1c(C)nc(NCc2ccccc2)[nH]c1=O 8673176 ATJLZQVBVJXMDO-UHFFFAOYSA-N 285.391 3.423 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CC[S@](=O)[C@H]2CCO[C@H]2C)C1 245552835 QAKMCTLPQBRYNG-LNORHHCFSA-N 272.454 3.375 0 50 CGAA Cc1cccc(C)c1OCCN1CC[C@]2(CCCOC2)C1 341988628 JHVMEDONXNJWPN-GOSISDBHSA-N 289.419 3.185 0 50 CGAA CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1coc(-c3ccccc3)n1)C2 102227287 MGMISYGMFORJAM-QLPKVWCKSA-N 298.386 3.198 0 50 CGAA CN(CCCC(=O)O)CCc1cccc2ccccc12 116390183 GKQNTCRLDQDQDY-UHFFFAOYSA-N 271.360 3.179 0 50 CGAA CO[C@@](c1ccccc1)(c1nc(C2CC2)n[nH]1)C(F)(F)F 65398053 YJQRKVFMENJDMK-ZDUSSCGKSA-N 297.280 3.134 0 50 CGAA CO[C@@]1(C)CCCN(C(=O)Nc2cccc(F)c2)CC1 279849029 IKQLJAKACUFVKF-HNNXBMFYSA-N 280.343 3.249 0 50 CGAA O=C(N[C@H]1CCCc2occc21)[C@H]1C[C@H]2CC[C@H]1C2 247738907 MPVUORIHFSLLII-IMIFBBOLSA-N 259.349 3.209 0 50 CGAA Cc1ccoc1C(=O)NCC[C@@H]1CCCN(CC(C)C)C1 67982705 INHJXABJBPTJQJ-HNNXBMFYSA-N 292.423 3.076 0 50 CGAA OCc1ccc(-c2ccc(Br)cc2)o1 118230 QUJXBDJGUNCYHC-UHFFFAOYSA-N 253.095 3.201 0 50 CGAA biogenic C[C@H]1CC[C@@H](C)N1C(=O)c1cccc(-c2ncc[nH]2)c1 215573812 YYZVRPPJOYJWMY-TXEJJXNPSA-N 269.348 3.090 0 50 CGAA Fc1ccc([C@@H]2CCCN(Cc3ncccn3)CC2)cc1 336085970 OYDCSTSVRRRPHH-CQSZACIVSA-N 285.366 3.385 0 50 CGAA COc1ccc([C@@H](C)[C@@H](C)NCCc2ncc(C)cn2)cc1 358362488 ZATMMRJCMNPJQX-LSDHHAIUSA-N 299.418 3.118 0 50 CGAA Cc1ccnc(-c2cccc(NC(=O)c3cccnc3)c2)n1 359476141 SNPNXRLGNRTKPM-UHFFFAOYSA-N 290.326 3.099 0 50 CGAA O=C(CCCCc1ccccc1)N1CCCn2cncc2C1 72169594 RKVKQHZTAKGWLN-UHFFFAOYSA-N 297.402 3.028 0 50 CGAA CCCCn1nccc1NC(=O)N1Cc2ccccc2C1 158906779 VMOGCWJEDPPGJT-UHFFFAOYSA-N 284.363 3.231 0 50 CGAA CCCCCCNc1nccc(-c2c(C)nn(C)c2C)n1 48315021 WORCABKBBWMVTQ-UHFFFAOYSA-N 287.411 3.486 0 50 CGAA O=C(c1cc(C(F)F)[nH]n1)N1CC[C@@H]1c1ccc(F)cc1 426552105 SXYWXDMSJDDPRZ-GFCCVEGCSA-N 295.264 3.074 0 50 CGAA C1CCC(CCc2nc([C@H]3CCOC3)no2)CC1 96138965 DBCUBJQGTVPTMN-LBPRGKRZSA-N 250.342 3.086 0 50 CGAA CSCc1noc(-c2ccc3ccn(C)c3c2)n1 96151525 AEWOGQNIAWTRSE-UHFFFAOYSA-N 259.334 3.091 0 50 CGAA COc1cccc2c1OC[C@H](Cc1ccc3nc[nH]c3c1)C2 95512654 HRKYQKJISHGLOV-CYBMUJFWSA-N 294.354 3.365 0 50 CGAA O=C(c1cnns1)N1Cc2ccccc2-c2ccccc21 618157225 OSXAIBMMBWTDLQ-UHFFFAOYSA-N 293.351 3.366 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)c2ccccc21 238182225 KSULTRKFBPQDTA-OLZOCXBDSA-N 291.347 3.214 0 50 CGAA Cc1ccc(Oc2ccc(NC(N)=S)cc2)cc1 95100085 FGMHJVKYUQRZIZ-UHFFFAOYSA-N 258.346 3.443 0 50 CGAA CSCc1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1 96136447 OMNDDULOLLHJJF-UHFFFAOYSA-N 290.323 3.129 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC[C@H]3C)cc1 248032682 QUAVMNDMOXFZGW-IIAWOOMASA-N 293.432 3.194 0 50 CGAA CC(C)c1ccc(-c2ccc(N3CCOCC3)cc2)nn1 534580334 XXEWTZCUXAQNET-UHFFFAOYSA-N 283.375 3.104 0 50 CGAA OC[C@@H]1CCC[C@H]1N[C@@H]1CC2(CCC2)Oc2ccccc21 685939698 XSLQAIBXVGYWQJ-NUEKZKHPSA-N 287.403 3.184 0 50 CGAA FC(F)(Br)[C@](F)(Cl)Br 63146236 OVZATIUQXBLIQT-PVQJCKRUSA-N 276.277 3.231 0 50 CGAA in-vitro CCc1c(C)nn(-c2nc3ccccc3s2)c1O 100134587 DPYNMZLRSMIIQL-UHFFFAOYSA-N 259.334 3.058 0 50 CGAA CC(C)Nc1c(N)cc(Br)c(F)c1F 85476981 BEOOLEKKWFESTO-UHFFFAOYSA-N 265.101 3.130 0 50 CGAA in-vitro Cc1ccccc1[C@@H]1CCCN1c1ncnc2nc[nH]c12 170020305 MHVUGYOQENQEDG-ZDUSSCGKSA-N 279.347 3.003 0 50 CGAA O=C(Cc1cccc(O)c1)N1Cc2ccccc2C2(CC2)C1 187287684 KBNHWYCTOLRZNY-UHFFFAOYSA-N 293.366 3.009 0 50 CGAA C[C@H](C=C1CCCCC1)NCC1([S@@](C)=O)CCC1 1615056391 KIPBWLCXUWZWJI-FZKQIMNGSA-N 269.454 3.156 0 50 CGAA CCc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1 376284 NNUQRNQKMGINAD-ZIAGYGMSSA-N 275.348 3.079 0 50 CGAA CCc1cc(NC(=O)c2cccc(Cl)c2F)n(C)n1 155149079 LWYWCWPEBOXXMJ-UHFFFAOYSA-N 281.718 3.027 0 50 CGAA COc1ccc(CCN[C@@H]2CCC[C@@H](C)C2)cc1OC 4989363 DWGYSHSLCSXWCB-UKRRQHHQSA-N 277.408 3.415 0 50 CGAA COc1ccc(CN2C[C@H](C)C[C@@H](C)C2)cc1OC 4989378 VPYIBXONAYEZTD-CHWSQXEVSA-N 263.381 3.182 0 50 CGAA COc1ccc(NC(=O)NC2CCCCC2)c(C)c1 6729133 SDYGNWVBYODKPZ-UHFFFAOYSA-N 262.353 3.458 0 50 CGAA Cc1nnc(-c2cc(OC(F)(F)F)ccc2O)s1 1772818566 UXRPNIUNQLWIOR-UHFFFAOYSA-N 276.239 3.118 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1nc(N)nc(C)c1Cl 1772811712 WZLRSZCEINFPCG-UHFFFAOYSA-N 284.146 3.355 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)NCc1ccc(C)cc1 15330045 YANXZSXCANGFPT-CQSZACIVSA-N 299.370 3.087 0 50 CGAA CCc1cccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)c1 169765208 VIJALEYTOCYCNM-UHFFFAOYSA-N 280.331 3.220 0 50 CGAA O=C1CSC(N(c2ccccc2)c2ccccc2)=N1 266162 YIQJSUMQWQJBBG-UHFFFAOYSA-N 268.341 3.454 0 50 CGAA CC(C)Nc1nc(C(F)(F)F)nc2ccccc12 11990418 ZHVSFCUYYDUDGJ-UHFFFAOYSA-N 255.243 3.469 0 50 CGAA Cc1cc2c(N[C@H](C)C[S@@](C)=O)ccnc2cc1Cl 1875286733 CJGXYBUXLHRQJL-GIGQVBGESA-N 296.823 3.376 0 50 CGAA Cc1nc(CNC[C@@H](C)c2c(C)noc2C)sc1C 893179490 SSSQSHASAYWYFQ-MRVPVSSYSA-N 279.409 3.258 0 50 CGAA c1cnc([C@H]2CCCCN2c2ncnc3ccsc23)nc1 895974733 JNEZHOXYJVMCQH-GFCCVEGCSA-N 297.387 3.213 0 50 CGAA COc1ccc(CNc2ccc3[nH]ncc3c2)cc1C 23282699 KIUOWLLOTXFSCG-UHFFFAOYSA-N 267.332 3.492 0 50 CGAA O=C(Cn1ccc2ccccc21)NC1CCCCCC1 32096817 ZWGOSVLBUDZIOB-UHFFFAOYSA-N 270.376 3.480 0 50 CGAA O=C(O)c1cc2ncc(-c3cccc4ccccc34)cn2n1 2325875485 TZOCDFHJIJPRMA-UHFFFAOYSA-N 289.294 3.248 0 50 CGAA COc1ccc(-c2nc3cc(C)ccc3o2)cc1N 235978 KZEVRQKQRHFTCW-UHFFFAOYSA-N 254.289 3.394 0 50 CGAA CN(C)c1ccc(C(=O)OCc2ccccc2)cc1 311567 KAQXEMSHTWYFQB-UHFFFAOYSA-N 255.317 3.110 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 402082 AUBWIOBFBFHVQX-MNOVXSKESA-N 293.750 3.254 0 50 CGAA O[C@@H](c1ccccc1)c1nccn1Cc1ccccc1 440788 SSAUAFNFEXPEHI-INIZCTEOSA-N 264.328 3.013 0 50 CGAA COCCOC(=O)Nc1c(Cl)cccc1Cl 1590169 YRJOZABHCBJRRY-UHFFFAOYSA-N 264.108 3.188 0 50 CGAA CCOC(=O)C(=O)Nc1c(CC)cccc1[C@@H](C)CC 1624524 YEWRTINPPXWUHZ-NSHDSACASA-N 277.364 3.264 0 50 CGAA CN(C)Cn1nc(-c2ccccc2Cl)oc1=S 3058568 OLXDVTKVBCRXGX-UHFFFAOYSA-N 269.757 3.045 0 50 CGAA CCC(=O)Oc1ccc(C(=O)Nc2ccccc2F)cc1 4842437 FKAVPYXJUJAMAW-UHFFFAOYSA-N 287.290 3.393 0 50 CGAA COc1cccc(NC(=O)N2[C@H](C)CCC[C@H]2C)c1 6698254 JSTJTCRMCJIELR-VXGBXAGGSA-N 262.353 3.490 0 50 CGAA Cc1cncc(NC(=O)Nc2ccc(O)cc2C)c1 225507847 HYELXQAJVZLXMT-UHFFFAOYSA-N 257.293 3.048 0 50 CGAA c1cc(-c2noc(C3CCOCC3)n2)c2cc[nH]c2c1 225591348 NEKCFNQKKHWSGH-UHFFFAOYSA-N 269.304 3.112 0 50 CGAA Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2 100645589 SCWDIXHHIUWDED-UHFFFAOYSA-N 250.301 3.458 0 50 CGAA Cc1noc(C)c1CCc1nc(Cc2ccccc2)no1 20992454 RHVXCNVTKVDVDP-UHFFFAOYSA-N 283.331 3.050 0 50 CGAA c1ccc(CCc2n[nH]c(-c3noc4c3CCCC4)n2)cc1 67473274 PDWDVBHHQVCICI-UHFFFAOYSA-N 294.358 3.124 0 50 CGAA CCCc1nc(CNC2CCSCC2)cs1 65370990 DBQPKDJGJSFJCB-UHFFFAOYSA-N 256.440 3.081 0 50 CGAA C[C@H](c1cccc(-c2ccccc2C(N)=O)c1)N(C)C 65462965 WBSKBCPAWXZMOP-GFCCVEGCSA-N 268.360 3.075 0 50 CGAA COc1ccc(-c2nc3cc(NC(C)=O)ccc3o2)cc1 890995 TXHVMRZUHYVWOJ-UHFFFAOYSA-N 282.299 3.462 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(CCc2c(C)n[nH]c2C)cc1 77300314 UUPATSORTFFKDA-NSHDSACASA-N 285.391 3.009 0 50 CGAA CC[C@H](N)C(=O)N(Cc1ccsc1)c1ccccc1 253428719 BCXOUGTWTUJAAM-AWEZNQCLSA-N 274.389 3.019 0 50 CGAA Cc1nc(N2CCC[C@@H]2c2cccnc2)sc1C 336409942 LMTIBEVIBARIPV-CYBMUJFWSA-N 259.378 3.496 0 50 CGAA O=C([C@H]1CCOC1)N1CCC[C@H]1CCCc1ccccc1 156475976 NAQYOZQAIADWPP-DLBZAZTESA-N 287.403 3.037 0 50 CGAA Cc1n[nH]c2c1[C@@H](c1ccccc1C(F)(F)F)CC(=O)N2 35171250 FFIHLKDALIDOCR-SECBINFHSA-N 295.264 3.211 0 50 CGAA C[C@@H](C(=O)O)N1Cc2ccccc2[C@H](c2ccccc2)C1 225448769 JFZPHBAXXWDSLA-GUYCJALGSA-N 281.355 3.107 0 50 CGAA Cc1cnc(CN(Cc2nccs2)C2CC2)c(C)c1O 253537368 RROUOKZBFSGGRS-UHFFFAOYSA-N 289.404 3.025 0 50 CGAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CN)C3)c1 299781898 VACPOBHRKPUIHP-AWEZNQCLSA-N 299.345 3.266 0 50 CGAA Cc1c(NC(=O)[C@@H](C)c2ccc(Cl)cc2)cnn1C 651484268 WILSEZNCDSXLAN-VIFPVBQESA-N 277.755 3.124 0 50 CGAA COc1cccc(C)c1C(=O)NCc1ccc(C)s1 824795533 CWHASLISRNRSTK-UHFFFAOYSA-N 275.373 3.304 0 50 CGAA Cc1ccc([C@H](C)CCN(C)CC2(CO)CCC2)o1 670469362 RVUBWYTZBODADE-CYBMUJFWSA-N 265.397 3.176 0 50 CGAA CC(C)N(C(=O)CS[C@@H]1CCO[C@@H]1C)c1ccccc1 163570589 OJDONGOKTJPMKL-UKRRQHHQSA-N 293.432 3.339 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)[C@@H]1CCCCN1 952861768 KDLXITGAWYMQOY-ZDUSSCGKSA-N 296.798 3.209 0 50 CGAA CC(C)(C)P(CCCS(=O)(=O)O)C(C)(C)C 71771956 JPNPRWMRUCIEMN-UHFFFAOYSA-N 268.359 3.343 0 50 CGAA in-vitro Fc1cc2c(cc1Br)nnn2C1CCCC1 85477293 HCZVZONBBCIZSB-UHFFFAOYSA-N 284.132 3.448 0 50 CGAA in-vitro Cc1nsc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1 271883019 MUWQUPOHCUUHRS-LLVKDONJSA-N 294.811 3.191 0 50 CGAA Cc1cccnc1CN1CCC[C@H]1c1nc2c([nH]1)CCCC2 275443189 GAOZFQLSTYCOHQ-KRWDZBQOSA-N 296.418 3.329 0 50 CGAA CCO[C@H]1C[C@H](N(C)C(=O)CC(C)(C)C)C1(C)C 170636726 QGFUHMCRGLXWCO-RYUDHWBXSA-N 255.402 3.085 0 50 CGAA Clc1cccc(Cl)c1CSC1=NCCN1 1994445 ULPIQKYUUXNMKF-UHFFFAOYSA-N 261.177 3.186 0 50 CGAA Cc1nn(C)c(C)c1CNCc1c(F)cccc1Cl 110366264 LGGSWJVLUWLFPY-UHFFFAOYSA-N 281.762 3.119 0 50 CGAA O=C(CCN1CCCCC1)Nc1ccccc1Cl 4725145 QYWZCMVYWRHCMX-UHFFFAOYSA-N 266.772 3.155 0 50 CGAA CC(C)=CC(=O)N1CCC[C@@H](Nc2ccccc2)C1 12431086 OVSPOFZCUFZIAL-OAHLLOKOSA-N 258.365 3.056 0 50 CGAA CC[C@H](C)N([C@H](C)CC)S(=O)(=O)c1ccccc1 16226064 SYAGEZVASZWDDV-BETUJISGSA-N 269.410 3.274 0 50 CGAA CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1 17888187 JBANVODHIWHBNM-UHFFFAOYSA-N 292.364 3.143 0 50 CGAA CCCCn1c(SCC(=O)O)nc2ccccc21 169305506 WKBUYCIJDRVGMQ-UHFFFAOYSA-N 264.350 3.013 0 50 CGAA O=Cc1cc(Br)ccc1C(F)(F)F 169796881 PXLIYMKVPSMSHH-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA COCCC(=O)Nc1cc(-c2ccccc2)c(C)c(C)n1 1875240928 JKVLMMDOCAMMQU-UHFFFAOYSA-N 284.359 3.340 0 50 CGAA Cc1c(F)cccc1-c1ccc(CNCC[C@H](C)O)o1 225392887 FZJBHGMZBLSGBI-NSHDSACASA-N 277.339 3.255 0 50 CGAA CN(C(=O)c1cc(C2CC2)[nH]n1)C(C)(C)c1ccccc1 803617296 SLZMNYJYBYTQKC-UHFFFAOYSA-N 283.375 3.294 0 50 CGAA CC[C@H](C)N1CCN(Cc2ccc(SC)cc2)CC1 19842558 FJCBWLTZZOTKPY-AWEZNQCLSA-N 278.465 3.325 0 50 CGAA Cc1ncsc1CN1CCCN(c2ccccc2)CC1 271141989 PNZQPMRXIUWAPB-UHFFFAOYSA-N 287.432 3.164 0 50 CGAA Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1cccc(O)c1 2325749124 SVOHKFBRNNAFSW-HOTGVXAUSA-N 299.414 3.202 0 50 CGAA Cc1ccncc1-c1cn(-c2nc3ccccc3s2)nn1 2325854513 HQBIXAHTEXZWQE-UHFFFAOYSA-N 293.355 3.247 0 50 CGAA CC(C)OC(=O)c1c(N)sc2c1CC[C@@H](C)C2 35883 PMEGAOJOWAZQLA-MRVPVSSYSA-N 253.367 3.020 0 50 CGAA COC(=O)c1cc2cc(Br)ccc2s1 170134 XDYVZHUZZZKQOS-UHFFFAOYSA-N 271.135 3.450 0 50 CGAA in-vitro OC1([C@](O)(c2ccccc2)c2ccccn2)CCCCC1 228364 ONRAQMIBWVGREH-SFHVURJKSA-N 283.371 3.013 0 50 CGAA Cc1ccc(OCCn2ncc3ccccc3c2=O)c(C)c1 235522 DNVNEPWERZGWCB-UHFFFAOYSA-N 294.354 3.092 0 50 CGAA Cc1cccc(C)c1NC(=O)c1ccc2c(c1)OCCO2 238169 BJDOKCKOOJDQLJ-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)coc2c1 264987 SBJSFAHAQIXROH-UHFFFAOYSA-N 282.270 3.472 0 50 CGAA C[C@@H](CNC[C@H]1CCCO1)COc1ccc(Cl)cc1 311795 RVHYXQDPSBHFRM-SWLSCSKDSA-N 283.799 3.124 0 50 CGAA O=C(CCCc1ccccc1)Nc1ccccc1O 367768 FIQNTNKFSMSVNT-UHFFFAOYSA-N 255.317 3.354 0 50 CGAA Cc1ccc(NC(=S)NC(=O)NC2CCCCC2)cc1 407336 ZLGPDSCWFIAGGM-UHFFFAOYSA-N 291.420 3.324 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ncccc1C 461234 FAWQEBZNDYMJMI-CQSZACIVSA-N 270.332 3.186 0 50 CGAA O=S(=O)(Cc1c[nH]c2ccccc12)c1ccccc1 1680571 FPECZKOKWBCKDL-UHFFFAOYSA-N 271.341 3.142 0 50 CGAA CC(=O)Oc1cccc(NC(=O)c2ccccc2F)c1 6747541 ZIPPVVUTEGMXAO-UHFFFAOYSA-N 273.263 3.003 0 50 CGAA CCOc1ccccc1CCCNC(=O)c1ccco1 10110885 XQOHOGXFWNPWEG-UHFFFAOYSA-N 273.332 3.041 0 50 CGAA Oc1c2c(nc3cc(-c4cccc(Cl)c4)nn13)CCC2 100631545 VBYONGOUHSHGSV-UHFFFAOYSA-N 285.734 3.244 0 50 CGAA Cc1c[nH]c(-c2nccn2Cc2cnc3ccccc3c2)n1 65434800 NUUUEZHTTXFHEK-UHFFFAOYSA-N 289.342 3.178 0 50 CGAA Nc1cc(F)c(Oc2ccnc(Cl)c2)cc1F 113139795 UGOHGIBWMNXIOM-UHFFFAOYSA-N 256.639 3.388 0 50 CGAA CCc1cc(CN(C)Cc2ccc(-n3ccnc3)cc2)on1 67725716 MCOPEXKOCINFOD-UHFFFAOYSA-N 296.374 3.055 0 50 CGAA Fc1cccc(CCNC2CCC3(CCNCC3)CC2)c1 67955478 BERDTCLXMBLBKX-UHFFFAOYSA-N 290.426 3.270 0 50 CGAA C[C@@H](CNC(=O)c1cccs1)N(C)c1ccccc1 67855153 FUEVRLJRHVNEMS-LBPRGKRZSA-N 274.389 3.003 0 50 CGAA Cc1cc(-c2nc(-c3occc3C(C)C)no2)n[nH]1 350520803 RMBNGKJLVAYSBW-UHFFFAOYSA-N 258.281 3.152 0 50 CGAA CCN(Cc1ccc2[nH]ccc2c1)C[C@H]1CCOC1 252481450 CMKKKKOTUMFWEJ-CQSZACIVSA-N 258.365 3.026 0 50 CGAA COc1ccc2c(Br)cc(C)nc2c1 32099862 PDBRKLPZZOUBFI-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA O=C1CCc2cc(Br)cc(Br)c21 34875701 WLRPGDOWFWBUAE-UHFFFAOYSA-N 289.954 3.341 0 50 CGAA in-vitro COc1ccc(CN(C)[C@@H](C)c2c(C)n[nH]c2C)c(F)c1 215616303 BBDXTTZHALVWRC-LBPRGKRZSA-N 291.370 3.367 0 50 CGAA CC(C)C[C@H]1CN(Cc2cccc3[nH]ccc23)CCO1 216032741 QNFHYJRRPBNWHS-HNNXBMFYSA-N 272.392 3.415 0 50 CGAA O=C(NCCCOC1CCCCC1)c1cccn1C1CC1 180001794 FDUHZWBJLYCBJW-UHFFFAOYSA-N 290.407 3.292 0 50 CGAA Cc1cc(C)c(C(=O)N2CC[C@@]3(CCCOC3)C2)c(C)c1 375576209 FPZCDZZBHHARJE-SFHVURJKSA-N 287.403 3.255 0 50 CGAA Cc1ccc2[nH]c(C(=O)N3CCC[C@H]4OCC[C@H]43)cc2c1C 377272536 DPODDSDYXCBRLE-IAGOWNOFSA-N 298.386 3.178 0 50 CGAA NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 44236424 QJNMFINEIFVNMK-UHFFFAOYSA-N 257.177 3.225 0 50 CGAA O=C(CN1CC[C@@H]2CCCC[C@H]2C1)Nc1cccc(F)c1 239328920 JVHNIHNMWCWAFX-KBPBESRZSA-N 290.382 3.276 0 50 CGAA Cc1ccc(C)c(O[C@H](C)C(=O)NC2CCCC2)c1 13710125 MUZMHXNBUUVEPS-CYBMUJFWSA-N 261.365 3.130 0 50 CGAA COCCC[C@@H]1CCCN(C(=O)Cc2cccc(C)c2)C1 82138688 NRDIGQBLWVCYHN-INIZCTEOSA-N 289.419 3.203 0 50 CGAA CC1=CCN(C(=O)Cn2c(C3CC3)nc3ccccc32)CC1 426475437 NLHKXYXKBXANNE-UHFFFAOYSA-N 295.386 3.092 0 50 CGAA CCC1(CC)[C@@H](NC(=O)Nc2ncc(C)s2)C[C@H]1OC 178579289 JSRCLPRNWOIOHV-WDEREUQCSA-N 297.424 3.167 0 50 CGAA CCc1noc(C2CCN(C3CCCCC3)CC2)n1 95382752 MGSWPRPEBSKXDS-UHFFFAOYSA-N 263.385 3.144 0 50 CGAA CC(C)c1cc(C(=O)N2CCCC[C@H](C)C2)no1 184462132 OOTDFECEUYILKO-NSHDSACASA-N 250.342 3.060 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)CN(Cc1nnc(C)s1)CC3 373141534 RFQLJFMGHNPERT-UHFFFAOYSA-N 298.415 3.195 0 50 CGAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CN)C3)c1 299781920 VACPOBHRKPUIHP-CQSZACIVSA-N 299.345 3.266 0 50 CGAA CC(C)CC1(CNC(=O)C[C@H]2CC2(F)F)CCC1 821011709 ZQHOBXREDWLFNB-NSHDSACASA-N 259.340 3.364 0 50 CGAA Cc1nccn1C[C@@H]1CCCN(c2nc3ccccc3o2)C1 670473034 YYTGERMMGSXOLT-AWEZNQCLSA-N 296.374 3.249 0 50 CGAA COC(=O)c1cc(-c2nc3c(F)cccc3n2C2CC2)c[nH]1 170656961 VULUYRDEGSRGGR-UHFFFAOYSA-N 299.305 3.292 0 50 CGAA COc1ccccc1CNCc1ccc(C(C)(C)O)cc1 187504741 QCBGBJWOCRKLHE-UHFFFAOYSA-N 285.387 3.212 0 50 CGAA CC(C)[C@@H]1C[C@H](NC(=O)C[C@@H]2CCCN2)c2ccccc21 638605209 LPNJPNMJLPGELL-JQFCIGGWSA-N 286.419 3.129 0 50 CGAA COC(=O)c1cncnc1C=Cc1sccc1Cl 1857530052 LYADLRYQWQKHDW-UHFFFAOYSA-N 280.736 3.149 0 50 CGAA CCOC(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1 12404679 XFZOLYIGTWILKO-UHFFFAOYSA-N 257.211 3.363 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 17783170 WOUFEJGKRJPASZ-BETUJISGSA-N 288.391 3.153 0 50 CGAA Cc1ccc(N(C)C(=O)OC(C)(C)C)c(C(=O)O)c1 2512963 HIJWUGNLQCTKDA-UHFFFAOYSA-N 265.309 3.065 0 50 CGAA in-vitro O=C(c1ccccc1Cl)N1CCC[C@@H](n2ccnc2)C1 590734986 ZQALGBHGFRJRDB-GFCCVEGCSA-N 289.766 3.014 0 50 CGAA CC(=O)N1CCc2cc(-c3ccccc3F)ccc21 1239554488 CDJHLLHXOAZONJ-UHFFFAOYSA-N 255.292 3.402 0 50 CGAA CC(C)(C)OC(=O)N1CCCC12CCC(C(=O)O)CC2 953109244 OCFGRWZVGORNKX-UHFFFAOYSA-N 283.368 3.031 0 50 CGAA Cc1c(C(=O)N2CC[C@H](C3CC3)C2)[nH]c2ccccc12 1875310414 OZACRHVTMOBBKL-ZDUSSCGKSA-N 268.360 3.348 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12 1875335300 ATNZGZHLHMEMFV-UHFFFAOYSA-N 297.745 3.464 0 50 CGAA Cc1nc(CN(C)[C@H](C)c2ccccn2)sc1C 179259085 PGONDMTZXAZVDO-LLVKDONJSA-N 261.394 3.348 0 50 CGAA Cc1ccc([C@H](C)C(=O)N[C@@H]2CC[C@@H]3C[C@H]3C2)cc1 2325754961 SGKMZCPFNBVEFS-DRPJVOAASA-N 257.377 3.403 0 50 CGAA COc1cc(-c2cn(C(C)C)nc2C)cc2c(O)ncnc12 2325773044 LMTYFTKDNDWVJU-UHFFFAOYSA-N 298.346 3.097 0 50 CGAA O=C(c1ccsc1)N1CC2(CC2)Oc2ccccc21 890621911 NSJREANACNJSBT-UHFFFAOYSA-N 271.341 3.320 0 50 CGAA CC(C)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 238121 HEFDKSVOKDUYMJ-UHFFFAOYSA-N 272.304 3.126 0 50 CGAA CC1(C)C(c2ccccc2)=NC(c2ccccc2)=[N+]1[O-] 275556 CADIORXBYWCRLK-UHFFFAOYSA-N 264.328 3.225 0 50 CGAA Cc1cc(O)c(NC(=O)COc2ccccc2)cc1C 330849 DAGHFEADQUMNLX-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1cc(C(=O)O)ccc1NC(=O)c1cccs1 1079160 GDKNIJWRYXSJJJ-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CNC(C)(C)C 3864470 URMJPEDTGXJUMD-KLHDSHLOSA-N 285.472 3.213 0 50 CGAA O=C(O)c1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2 3864724 AFSWJINXXOSCFD-UHFFFAOYSA-N 299.370 3.083 0 50 CGAA C[C@H]1C[C@H](C)CN(CCCOc2ccccc2C=O)C1 4841245 IFEGIWXOPJRHIY-GJZGRUSLSA-N 275.392 3.246 0 50 CGAA O=C(Nc1cnccn1)Nc1ccc(Cl)cc1Cl 6321084 ADZFERGUHQCNCH-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA C[C@H]1CCCC[C@@H]1NC(=O)c1noc2c1C[C@H](C)CC2 6523255 NAZZJSRJVBZECG-MDZLAQPJSA-N 276.380 3.108 0 50 CGAA CCNC(=O)c1cccc(-c2cccc(-c3cc[nH]n3)c2)c1 20600407 FHRICICJUZZPAQ-UHFFFAOYSA-N 291.354 3.493 0 50 CGAA COC(=O)COc1cc(Cl)c(Cl)cc1Cl 1732130 JUCNGUOYQGHBJC-UHFFFAOYSA-N 269.511 3.199 0 50 CGAA biogenic,in-vitro COc1ccc2[nH]c3c(c2c1)CN(Cc1cc(C)no1)CC3 215097397 SDTQNFPHMGNICM-UHFFFAOYSA-N 297.358 3.031 0 50 CGAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1C(=O)O 4038324 XNEFWSFWNJXULJ-UHFFFAOYSA-N 285.130 3.494 0 50 CGAA S=C(Nc1cc(Cl)cc(Cl)c1)N1CCOCC1 7325628 ZQYJHZHJQMDIPU-UHFFFAOYSA-N 291.203 3.022 0 50 CGAA O=C(O)CC[C@@H](O)c1ccc(-c2ccc(F)cc2)cc1 71772341 BECLFIRSTVQHDJ-OAHLLOKOSA-N 274.291 3.391 0 50 CGAA CO[C@@H]1CCC[C@H](N[C@H]2CCCc3c(O)cccc32)C1 253415926 CMMKYZIQGNSMHB-ZENOOKHLSA-N 275.392 3.317 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1Cc1cccc(F)c1F 71774871 BPKACPCNLLPJKQ-MRXNPFEDSA-N 295.329 3.027 0 50 CGAA CCS[C@H]1CCC[C@H]1NCc1nc(C)cs1 233850317 UKNJYLILQHCCMR-MNOVXSKESA-N 256.440 3.215 0 50 CGAA CCNCc1ccccc1NC(=O)c1ccc(C(C)=O)cc1 124156472 UDSMPFGXBGRZSO-UHFFFAOYSA-N 296.370 3.251 0 50 CGAA Fc1cc(Cl)ccc1Cn1nnc(-c2ccccc2)n1 436054451 VXARPOLUPLUVGL-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA Cc1noc(C)c1C(C)(C)C(=O)N1CC2(CCC2)C[C@@H]1C 334638187 GZUXMBKITKEFHF-NSHDSACASA-N 290.407 3.360 0 50 CGAA COCC[C@H]1CCCCN1C(=O)CSc1ccccc1 219184202 GLFMCHRXGAUSJN-CQSZACIVSA-N 293.432 3.196 0 50 CGAA N[C@H]1CCN(Cc2ccc(SC3CCCCC3)o2)C1 215137420 XSIZVYTWMKGALP-LBPRGKRZSA-N 280.437 3.237 0 50 CGAA Cc1occc1C(=O)N1Cc2ccccc2OC[C@@H]1C 336392740 TWXOIQLBHCANIR-NSHDSACASA-N 271.316 3.011 0 50 CGAA COc1c2c(c(C)c3c1[C@H]1C=C[C@H]3O1)[C@H]1C=C[C@H]2O1 229980619 GGVAJFXAMGXYGA-GWOFURMSSA-N 254.285 3.368 0 50 CGAA Cc1cc(C)c(C(=O)NCc2ccc(Cl)cc2)o1 175209332 VYRAURBVNICSLW-UHFFFAOYSA-N 263.724 3.480 0 50 CGAA CCOC(=O)[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 140150840 CEHATKSXJJTJFH-VIFPVBQESA-N 277.751 3.489 0 50 CGAA Nc1cc(Br)cc(C(=O)NC2CCCCC2)c1 95494761 SKMCBDBBDHSJOH-UHFFFAOYSA-N 297.196 3.094 0 50 CGAA in-vitro O=Cc1c(Br)cc(F)c(Br)c1F 36532813 INWNDQDVNWEPAA-UHFFFAOYSA-N 299.896 3.302 0 50 CGAA in-vitro Cc1cc(-c2nnc(CN[C@@H]3CCC[C@H]4C[C@H]43)o2)c(C)o1 646093966 OLRYYUZBCXNVMN-IACUBPJLSA-N 287.363 3.225 0 50 CGAA CC[C@H](Nc1ccc(CC(F)(F)F)cc1)C(=O)OC 192851724 VOQCDXZBYOAFBG-NSHDSACASA-N 275.270 3.155 0 50 CGAA O=C(O)c1cccnc1CN1CCC[C@]2(CC=CCC2)C1 652415347 LGOOPVHYEYICQV-QGZVFWFLSA-N 286.375 3.102 0 50 CGAA Cc1cc(Cl)cc(C(=O)Nc2cccc(NC=O)c2)c1 1647812334 MNMIEUHWLIRSHA-UHFFFAOYSA-N 288.734 3.469 0 50 CGAA Cc1cc(Cn2ccnc2-c2cccc(F)c2F)no1 1875247339 SSRUMKMEUFWCQJ-UHFFFAOYSA-N 275.258 3.173 0 50 CGAA CCc1nc(N(C)Cc2cccc(C(F)(F)F)c2)no1 1506426273 FLWBQUUVJSCSGZ-UHFFFAOYSA-N 285.269 3.287 0 50 CGAA COc1cccc(CNC(=O)Nc2ccccc2)c1 6851388 GKFPFBDZEKVHQE-UHFFFAOYSA-N 256.305 3.017 0 50 CGAA C[C@@]1(C2CC2)Cc2nnc(Cc3c[nH]c4ccccc34)n2C1 1775981949 ZCHQQHGXSPBKNG-GOSISDBHSA-N 292.386 3.323 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2cc(C)on2)c(C)c1 13328695 KSMPZVRXBUSIKF-GFCCVEGCSA-N 258.321 3.091 0 50 CGAA Brc1c(-c2ccccc2)nc2cccnn12 15020281 RCPOCXSUWXUJMZ-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA CCOc1cc(CN2CCCC[C@@H]2C)ccc1OC 16663061 RTDCZUIPGZOYRU-ZDUSSCGKSA-N 263.381 3.468 0 50 CGAA Cc1cc(N2CCCN([C@H]3CCC(C)(C)C3)CC2)ccn1 1857674071 ZIRMXHVBOFFLGK-KRWDZBQOSA-N 287.451 3.481 0 50 CGAA C[C@@H](O)c1cccc(-c2cccc(CC(=O)O)c2)c1F 1857716493 AOSFSBZFMAXZKV-SNVBAGLBSA-N 274.291 3.173 0 50 CGAA FC(F)(F)c1ccc(I)cc1 167177 SKGRFPGOGCHDPC-UHFFFAOYSA-N 272.007 3.310 0 50 CGAA in-vitro CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1 335503 ZZDBOVLLFNNIQC-UHFFFAOYSA-N 260.337 3.164 0 50 CGAA O=Cc1cnc(-c2ccc(Br)cc2)s1 2563683 IIAXARYULRUREE-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA in-vitro c1ccc(CN[C@@H]2CCN(Cc3ccccc3)C2)cc1 22913532 BHEXKVGLZMEJRQ-GOSISDBHSA-N 266.388 3.051 0 50 CGAA in-vitro Cc1cc2cc(C(=O)Nc3cc[nH]n3)c(Cl)cc2[nH]1 1875356171 IBTGHJZSFHHLPG-UHFFFAOYSA-N 274.711 3.105 0 50 CGAA CC(C)(CNC(=O)c1cccc2cnccc12)C1CC1 887376878 RAZFHFMKUCXRDM-UHFFFAOYSA-N 268.360 3.401 0 50 CGAA CN(CCC1CC1)C(=O)c1cc(Cl)c(N)c(Cl)c1 163582162 RZTCEUNVQDPKIG-UHFFFAOYSA-N 287.190 3.448 0 50 CGAA Cc1ccc(NC(=O)Cn2cc(C3CC3)cn2)c(C)c1 650342463 SLXUEAWENIZCCM-UHFFFAOYSA-N 269.348 3.016 0 50 CGAA FC1(F)C[C@@H]1CCN1CCCN(c2ccccc2)CC1 670438611 RNAKISIABBDHMG-AWEZNQCLSA-N 280.362 3.244 0 50 CGAA c1cc(Cc2noc([C@@H]3C[C@@H]4CCCC[C@H]4O3)n2)ns1 2325806804 HREIMVGURIVBOW-WCQGTBRESA-N 291.376 3.137 0 50 CGAA CSc1ccc(CNCc2ccc3c(c2)OCO3)cc1 172215 XGAZJZDLJSKGCA-UHFFFAOYSA-N 287.384 3.427 0 50 CGAA CC(=O)O[C@]1(c2ccccc2)CCCC[C@@H]1CN(C)C 185598 LZVWWRCQKVEPAX-SJORKVTESA-N 275.392 3.197 0 50 CGAA CCOc1ccc(C(=O)NC2CCCC2)cc1Cl 307104 HJNMJGUQIISICB-UHFFFAOYSA-N 267.756 3.411 0 50 CGAA OCCN(Cc1ccccc1)Cc1ccccc1Cl 278842 PWIGBWBMATZAJZ-UHFFFAOYSA-N 275.779 3.335 0 50 CGAA CCC(=O)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 400459 YQDSATSVXNLTLN-UHFFFAOYSA-N 275.135 3.394 0 50 CGAA CC(C)(C)c1ccc(OCCn2cncn2)c(Cl)c1 618101 VLCQVNQTGWYMCD-UHFFFAOYSA-N 279.771 3.308 0 50 CGAA CCOCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1C 2011277 CHYNXJONVSXYNM-UHFFFAOYSA-N 297.354 3.201 0 50 CGAA Cc1nn2cccnc2c1-c1cccc2cnccc12 2356158342 HZQPUJLVYHVFED-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA COc1ccc(OC(=O)c2ccc(Br)o2)cc1 4258039 XBKOGNROBJPRFD-UHFFFAOYSA-N 297.104 3.270 0 50 CGAA CN(C)CCCC(O)(c1ccccc1)c1ccccc1 4785567 WSCHDJUSBOEJSL-UHFFFAOYSA-N 269.388 3.264 0 50 CGAA CCCNC(=O)c1ccccc1NC(=O)c1cccc(C)c1 4840132 GGKOAGNMICXUKR-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA COc1ccc2nc(C)c(CN3CCCCC3)c(O)c2c1 8582825 ZHIQWIVLBVTWOQ-UHFFFAOYSA-N 286.375 3.243 0 50 CGAA biogenic Fc1c(Cl)cccc1-c1noc([C@H]2CCCO2)n1 225605295 FHLWFYGWQITMJP-SECBINFHSA-N 268.675 3.381 0 50 CGAA CCCOc1cccc(NC(=O)[C@H]2C[C@@H]2C(F)F)c1 225750217 BZUFFGJVLZTWBB-RYUDHWBXSA-N 269.291 3.315 0 50 CGAA CCN(CCOc1ccccc1F)C(=O)c1ccoc1C 55036109 NQFHHHXFFGJXAA-UHFFFAOYSA-N 291.322 3.268 0 50 CGAA Cc1ccc(SCCCCN2CCOCC2)cc1 20653388 WOFAJJCURCCKBL-UHFFFAOYSA-N 265.422 3.200 0 50 CGAA CC(C)c1nnsc1-c1nc(CCc2ccccc2)n[nH]1 67846856 SVGACERYXWERHV-UHFFFAOYSA-N 299.403 3.232 0 50 CGAA Cc1cc(C=O)nn1-c1ccc(Cl)c(Cl)c1 116976101 KRLGDODIWWXELO-UHFFFAOYSA-N 255.104 3.300 0 50 CGAA CCOc1cccc(-c2ccc(Cn3ccnc3)cn2)c1 65465186 PXUGUZSUKYTXED-UHFFFAOYSA-N 279.343 3.392 0 50 CGAA Cn1ncc2[nH]c(-c3cc4ccccc4s3)nc21 20915823 XMBWMDXRJAEGBF-UHFFFAOYSA-N 254.318 3.178 0 50 CGAA CC[C@@H]1CC[C@H](NC2C[C@@H]3CCC[C@H](C2)N3C)C1 251738379 SYOZACZHKPMCKL-FVPDABNVSA-N 250.430 3.170 0 50 CGAA O=Cc1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1 34924922 XZJLMZOZEIIUIR-UHFFFAOYSA-N 298.273 3.267 0 50 CGAA CC1(C)C[C@H](NC(=O)C(C)(C)C)c2ccccc2O1 72117661 BFBBLACBYWIPDH-LBPRGKRZSA-N 261.365 3.451 0 50 CGAA CCC[C@H]1C=CCN1C(=O)Cc1csc(C(C)=O)c1 216382594 SXXVVLNIGIUVGE-ZDUSSCGKSA-N 277.389 3.060 0 50 CGAA CCCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1 37866278 ALLRDXPTMBEELL-UHFFFAOYSA-N 289.404 3.412 0 50 CGAA c1csc(Cc2nc(-c3ccc4c(c3)CCO4)no2)c1 154891299 KTLDEIXIPNOUPM-UHFFFAOYSA-N 284.340 3.324 0 50 CGAA CC(C)CN[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 238141006 KVHINJUGONNQRB-JOCQHMNTSA-N 270.417 3.068 0 50 CGAA COC(=O)c1cccc(-c2ccc(OC)c(F)c2)c1 97757014 SKZVWMOJAGDEMA-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CC(C)[C@@H]1CN(c2ncc(C(F)(F)F)s2)CCCO1 292692170 ACLYRJDKWTXFRZ-VIFPVBQESA-N 294.342 3.413 0 50 CGAA C[C@@H]1CN(Cc2cc(C3CCCCC3)no2)CC[C@]1(C)O 91519439 VQTUDLRLGMAKSJ-DYVFJYSZSA-N 292.423 3.315 0 50 CGAA COc1cccc([C@@H]2CCN2Cc2nc(C)cs2)c1 244900152 ZXABLNVXIQHISP-AWEZNQCLSA-N 274.389 3.407 0 50 CGAA Clc1ccccc1Cn1c[n+](CCc2ccccc2)cn1 252508274 XJAWFWXDRXRAPT-UHFFFAOYSA-N 298.797 3.115 0 50 CGAA Fc1cc2ncc(Cl)nc2cc1Br 261494428 XJIPIIMVVLKELF-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA CCn1ccc(C(=O)NC[C@]2(c3ccccc3)CC2(C)C)n1 299765114 WCSGGJGEMLEAAG-SFHVURJKSA-N 297.402 3.001 0 50 CGAA Cc1nc(N)sc1-c1ccn(C2Cc3ccccc3C2)n1 299763454 WUGJCGOGNUXEMT-UHFFFAOYSA-N 296.399 3.237 0 50 CGAA CN(Cc1ccccc1-n1cccn1)C(=O)C[C@@H]1C=CCC1 584898376 NQXVBXBGUCEDCR-OAHLLOKOSA-N 295.386 3.187 0 50 CGAA CC(C)n1ccc2ccc(C(=O)NCC3CC3)cc21 888105529 LBOOJUSQLXZTJH-UHFFFAOYSA-N 256.349 3.362 0 50 CGAA CCOC(=O)c1cn2cc(-c3ccccc3)ccc2n1 72482063 ZLILXYOUBSCYRW-UHFFFAOYSA-N 266.300 3.178 0 50 CGAA in-vitro COc1ccccc1CN[C@H](CC(=O)O)c1ccsc1 170612912 CXRSZQOPEIVOPF-CYBMUJFWSA-N 291.372 3.062 0 50 CGAA C[C@@H]1CC[C@@H](C(=O)Nc2nc(O)c3ccccc3n2)C[C@H]1C 580759995 BRJQQFGQZLJWMZ-IJLUTSLNSA-N 299.374 3.346 0 50 CGAA CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1 38686 AABUHSBGEIUSRJ-KPKJPENVSA-N 280.327 3.297 0 50 CGAA biogenic,in-vitro O=C(c1c(O)cccc1F)N1CC[C@@H]1c1cccs1 1772814174 MRQLBXAXZIXQEY-SNVBAGLBSA-N 277.320 3.180 0 50 CGAA C[C@@H](CC(F)(F)F)N1CCC(c2ccnc(O)c2)CC1 1772816110 IODVAAOEVPKPFV-JTQLQIEISA-N 288.313 3.308 0 50 CGAA Cc1nc(N[C@H](C(=O)O)C(C)C)c2oc3ccccc3c2n1 5215277 MYDPYDDQCXSHAD-LBPRGKRZSA-N 299.330 3.206 0 50 CGAA O=C(NCc1cccnc1Oc1ccccc1)C1CCC1 12433063 LYJRRLUQPZDRSG-UHFFFAOYSA-N 282.343 3.290 0 50 CGAA COCCOc1ccc(NC(=O)c2ccccc2C)cc1 14646181 NSSULJLZOFQQEC-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA CCc1c(O)nc(S[C@H](C)CC)n([C@H](C)CC)c1=O 16513961 ZNXMRWUEYRYFSC-NXEZZACHSA-N 284.425 3.373 0 50 CGAA O=C(NCCC1=CCCCCC1)NC1CCC(CO)CC1 1875278353 RRFWEKFKQKXEFI-UHFFFAOYSA-N 294.439 3.117 0 50 CGAA CCOc1ccc(-c2nnc([C@@H]3CCCOC3)o2)cc1C 886035248 MNROQGXFFDAVBZ-CYBMUJFWSA-N 288.347 3.338 0 50 CGAA Cc1ccccc1CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21 251162766 MGQXLYCWRGIGKJ-IMJJTQAJSA-N 273.376 3.213 0 50 CGAA O=C(CCCOCc1ccccc1)Nc1ccns1 863947743 AENCBDWHBPNBRE-UHFFFAOYSA-N 276.361 3.079 0 50 CGAA O=C(COc1cccc(C(F)(F)F)c1)Nc1cccnc1 140069 OJIYNQIVUGNKBK-UHFFFAOYSA-N 296.248 3.118 0 50 CGAA O=C(Nc1cccc2nccnc12)N[C@H]1C[C@@H]2CCC[C@@H]2C1 2325864908 FEQFTWSXDXZZQE-CLLJXQQHSA-N 296.374 3.330 0 50 CGAA CCOc1ccc(C(=O)NCCc2ccccc2)cc1 29978 GCXWAEJLLFKQFQ-UHFFFAOYSA-N 269.344 3.058 0 50 CGAA biogenic CC1(C)[C@H]2CC[C@]1(C)c1nc3ccccc3n1C2=O 265488 KJGIYMUICIHMEL-MGPLVRAMSA-N 254.333 3.384 0 50 CGAA Cc1ccc(N[C@H](NC=O)C(Cl)(Cl)Cl)c(C)c1 442764 BZAXPKASKBNGMV-JTQLQIEISA-N 295.597 3.158 0 50 CGAA Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1 470130 VYNRNWPXEQYZPV-UHFFFAOYSA-N 281.315 3.458 0 50 CGAA Cc1ccc2nc(-c3ccc(F)c(F)c3)c(C=O)n2c1 1527717 KWPYOKPDBHLHRD-UHFFFAOYSA-N 272.254 3.400 0 50 CGAA COc1ccc(C=O)cc1Cn1nc(C)c(Cl)c1C 2573196 QXZWDHGCGQIEGG-UHFFFAOYSA-N 278.739 3.023 0 50 CGAA O=C(NCCOc1ccc(Cl)cc1)c1cccs1 3002816 SAXYKKQMCCCCKU-UHFFFAOYSA-N 281.764 3.210 0 50 CGAA COc1cc(C)nc(Nc2nc(C)c3ccc(C)cc3n2)n1 3900913 TXVMANHHMPKMLH-UHFFFAOYSA-N 295.346 3.097 0 50 CGAA O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1Cc1ccccc1 4033479 ZVMRDVATVAPMCL-CQSZACIVSA-N 291.354 3.079 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)N1CCc2ccccc21 4502762 YBLAZQJUAFJXGR-ZDUSSCGKSA-N 297.354 3.052 0 50 CGAA Cc1ccnc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1 4542300 VGBFGFUUVATJEE-UHFFFAOYSA-N 296.252 3.448 0 50 CGAA Cc1ccccc1NC(=O)c1sc2ncccc2c1N 10010934 NFGZCCZTIIHRGJ-UHFFFAOYSA-N 283.356 3.439 0 50 CGAA CCOc1cccc(NC(=O)[C@@H]2CCC[C@@H](N(C)C)C2)c1 225801535 ZGTDISUYGVJTQR-UKRRQHHQSA-N 290.407 3.144 0 50 CGAA COc1ccc([C@H](NCc2csnn2)C(C)C)cc1 343034690 PFGMFGBSKJNPOT-CQSZACIVSA-N 277.393 3.034 0 50 CGAA O=C(Cc1ccccc1F)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 247874493 SIIBRWNMNXBZEI-WVCIDPQESA-N 287.378 3.309 0 50 CGAA Cc1[nH]c([C@@H]2CC(=O)N(CC(C)C)C2)nc1-c1ccccc1 23542541 BHSNEJIJMUJXRP-OAHLLOKOSA-N 297.402 3.357 0 50 CGAA CC(C(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F 2282568 YHORYXGYCWKJRV-UHFFFAOYSA-N 292.204 3.213 0 50 CGAA biogenic N=C(O)[C@H]1CCC[C@H](C(=O)N(C2CCC2)C2CCC2)C1 329245935 VLFBLKQWBZPYGS-RYUDHWBXSA-N 278.396 3.262 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)N2CCO[C@H]3CCCC[C@H]32)C1(C)C 252680206 XMXYXSMMXLWQOB-LVQVYYBASA-N 291.435 3.395 0 50 CGAA CCc1ccccc1O[C@H](C)C(=O)Nc1cccnc1 33359602 ZVTBKAFHSMKKLR-GFCCVEGCSA-N 270.332 3.050 0 50 CGAA CC[C@@H](NC(=O)c1ccccc1C)c1ccncc1 158163465 FJSXNAWIKKHMQA-OAHLLOKOSA-N 254.333 3.271 0 50 CGAA CCC[C@H]1SCCN1C(=O)Cc1noc2ccccc12 265431788 IPAZFNCAWZXXAM-OAHLLOKOSA-N 290.388 3.072 0 50 CGAA O=[N+]([O-])c1ccc(F)c(Br)c1Br 145158308 RCYIYTAUTPJWMP-UHFFFAOYSA-N 298.893 3.259 0 50 CGAA Cc1noc(C)c1CCCNc1nnc(C(C)(C)C)o1 91536039 OALBTQWMPILXFC-UHFFFAOYSA-N 278.356 3.017 0 50 CGAA CC1(C(=O)Nc2nc(-c3ccccc3)co2)CCC1 295238015 DORAUOFJIFAPJT-UHFFFAOYSA-N 256.305 3.470 0 50 CGAA C[C@@H](NC[C@@H](O)c1ccc(Cl)cc1)c1cccc(O)c1 181541965 KHRCGWMMODXFQU-BDJLRTHQSA-N 291.778 3.430 0 50 CGAA O=C(O)c1cc(Cl)c(OC(F)F)c(Cl)c1 263624299 PBYKXFVPPMNYCQ-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA CC[C@@H](NC(=O)c1cc(C)nc(C)c1)c1ncccc1C 299774163 BOYONRFREVVXBV-OAHLLOKOSA-N 283.375 3.283 0 50 CGAA Fc1cccc(OCc2nc(-c3cccn3C3CC3)n[nH]2)c1 826620413 NDRHEAZCBSJTDI-UHFFFAOYSA-N 298.321 3.326 0 50 CGAA C[C@H]1CN(Cc2cccc(Br)c2)C[C@@H](C)O1 14194937 SABTVGLNEJAFQE-PHIMTYICSA-N 284.197 3.058 0 50 CGAA CC1(C)COc2cc(NC(=O)c3cccc(N)c3)ccc21 685943415 BNFBBGMEIGTMEG-UHFFFAOYSA-N 282.343 3.191 0 50 CGAA Cc1cc(C)c(C)c(OCCN(C)C(=O)[C@@H]2CC2(C)C)c1 952980156 VPQHWKQSEHZZRH-HNNXBMFYSA-N 289.419 3.495 0 50 CGAA CC(C)=CCN[C@@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 952869691 LJZMFMCGFPPSDV-HQOAGVKLSA-N 263.425 3.262 0 50 CGAA c1ccc(CCc2nc([C@@H]3CCOC3)cs2)cc1 273862998 JEPLPQLHHZXQSQ-CYBMUJFWSA-N 259.374 3.432 0 50 CGAA COc1cc(SC)ccc1N[C@@H]1CCO[C@H](C)C1 278484980 PCZHHGDHQWYJGZ-GHMZBOCLSA-N 267.394 3.397 0 50 CGAA CSC[C@@H](C)C(=O)Nc1cccc(-c2ncc(C)[nH]2)c1 585130977 HLYKDQXGODDODL-SNVBAGLBSA-N 289.404 3.323 0 50 CGAA COc1ccc(-c2cc(C)c(C)nc2O)cc1OC 1506425401 ASDCLXAIDSWDLK-UHFFFAOYSA-N 259.305 3.088 0 50 CGAA CC[C@H]1C[C@@H](O)CCN1CC1CCC(F)(F)CC1 1772707271 XISFZFKRSLJBAM-STQMWFEESA-N 261.356 3.047 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2cccc(C)c2)cc1 16578813 NJPWEFRTIHEZFH-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA CCc1c(C(=O)N2CCC(C)CC2)csc1C 16605081 PJPYRVSFDVPIKX-UHFFFAOYSA-N 251.395 3.491 0 50 CGAA OC[C@@H]1CCC[C@@H]1n1ccnc1-c1cccc(O)c1Cl 1875241313 UMONDUUUKFWHPH-JQWIXIFHSA-N 292.766 3.243 0 50 CGAA CC(=O)c1cc(Br)c(O)c(Br)c1 1673549 ZNWPTJSBHHIXLJ-UHFFFAOYSA-N 293.942 3.120 0 50 CGAA in-vitro NCc1cc(F)cc(NC(=O)C2(c3cccs3)CC2)c1 1875291836 NFOBFTWXDRLHFH-UHFFFAOYSA-N 290.363 3.016 0 50 CGAA C[C@@H]1CCC[C@@H]1n1cc(-c2ccc3c[nH]nc3c2)nn1 1875324760 MAFZNTCQLGHKTL-BMIGLBTASA-N 267.336 3.183 0 50 CGAA Cc1ccc(CN2CCC[C@H](c3nnc(C)o3)[C@@H]2C)cc1 886096485 JOXHGJIPQIRXEH-BBRMVZONSA-N 285.391 3.455 0 50 CGAA C=CC(=O)Nc1nc2c3c(ccc2s1)CCCC3 1776000277 MWPDAYSSHMIAAK-UHFFFAOYSA-N 258.346 3.300 0 50 CGAA Cc1cc2oc(=O)c3c(c2c(O)c1-c1cc[nH]n1)CCCC3 2084329496 UNQGHRSQPCAXJG-UHFFFAOYSA-N 296.326 3.076 0 50 CGAA Cc1cc(C)cc(NC(=O)N=c2cc(C(F)F)n(C)[nH]2)c1 2325763480 FEXFSRNBILOZHB-UHFFFAOYSA-N 294.305 3.040 0 50 CGAA Clc1cccc(-c2nnc(N3CCCCCO3)o2)c1 2325790612 YDSHEIOIPRMVOH-UHFFFAOYSA-N 279.727 3.312 0 50 CGAA Cc1cc(=O)oc2cc(OC(=O)C(C)(C)C)ccc12 97603 MVRCJEWQUZIMLM-UHFFFAOYSA-N 260.289 3.053 0 50 CGAA CCN(C(=O)c1ccc(OC)cc1)c1ccccc1 123240 IIWRQACQHVYDCS-UHFFFAOYSA-N 255.317 3.362 0 50 CGAA O=C(O)c1cc2cc(Br)ccc2cc1O 157736 XZWXQSGFZHRDNB-UHFFFAOYSA-N 267.078 3.006 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(F)cc2)c(OC)c1 318243 VRLSYWMQPSJFLV-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA O=C(c1ccccc1)c1ccccc1C(=O)N1CCCC1 467223 YHOKBLMHGVDBNX-UHFFFAOYSA-N 279.339 3.154 0 50 CGAA OC1CCN(C2(c3ccccc3)CCCCC2)CC1 1688557 SLUMSLWGPLFKGY-UHFFFAOYSA-N 259.393 3.303 0 50 CGAA in-vitro C[C@H](NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)c1ccccc1 4195996 NDYPFWPCXATQQP-NTQSIJHJSA-N 285.387 3.259 0 50 CGAA C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccncc1 6571772 MRVWZUCCVBIWBO-IHWZXDPASA-N 299.418 3.411 0 50 CGAA CCOc1ccc(C(=O)Nc2ccccn2)c(OCC)c1 6699575 MXTQEXFZAFIJAM-UHFFFAOYSA-N 286.331 3.131 0 50 CGAA C[C@H](OC[C@H]1CCCCO1)c1nc(-c2ccsc2)no1 109478894 BTXNPCSTIJYJQG-CMPLNLGQSA-N 294.376 3.445 0 50 CGAA CN1CCCN(C2CCC(c3ccccc3)CC2)CC1 22027700 XSDSCSFRTNUUNX-UHFFFAOYSA-N 272.436 3.350 0 50 CGAA O=C(NC1CC1)c1ccnc(/C=C/c2ccccc2)c1 65422852 BNDZGKNIZCIWSV-VOTSOKGWSA-N 264.328 3.144 0 50 CGAA CN(C)CC(C)(C)Cn1ccnc1-c1ccsc1 67841223 BGLSYRCZQBGPIW-UHFFFAOYSA-N 263.410 3.199 0 50 CGAA CCCOc1ccc([C@@H]2NCCc3[nH]cnc32)cc1Cl 65383522 LROJYDWBIRVPRD-AWEZNQCLSA-N 291.782 3.087 0 50 CGAA CSc1ccc(CN2CCCC[C@H]2CCO)cc1 210802 NKCAJGNHLGGVSH-AWEZNQCLSA-N 265.422 3.145 0 50 CGAA O=C(c1cn(-c2ccc(Cl)c(Cl)c2)nn1)C1CC1 1399784 FFJCMFYCKSGRKX-UHFFFAOYSA-N 282.130 3.167 0 50 CGAA COC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1 1391016 QMAZCLVVMADIGU-UHFFFAOYSA-N 298.125 3.339 0 50 CGAA O=C1N[C@@H](c2ccccc2)Nc2sc3c(c21)CCC3 2785428 BHKAWTGNFPCIOC-CYBMUJFWSA-N 270.357 3.091 0 50 CGAA COc1ccc(-c2ccccc2NC(=O)C2CC2)cn1 32565435 NITFARGPRGPYMY-UHFFFAOYSA-N 268.316 3.106 0 50 CGAA CC(C)n1cc(CN(C)[C@H](C)c2ccccn2)cn1 183678266 YFGPJHUCHWLJLH-CYBMUJFWSA-N 258.369 3.052 0 50 CGAA Cc1nc(CNc2ncnc3c(F)cccc23)c(C)s1 252505140 VPLBNWBYPMFOBM-UHFFFAOYSA-N 288.351 3.454 0 50 CGAA Cc1cc(C)nc(CCNc2nc(C)cc(C3CCC3)n2)n1 71757253 RJRBVAWQHNOTGU-UHFFFAOYSA-N 297.406 3.114 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1oc(CC)nc1C 215522721 XEIZPIVTAAKDEC-GFCCVEGCSA-N 262.353 3.116 0 50 CGAA COc1ccccc1CNC(=O)Cc1ccc(C)cc1C 72441647 XPIOGWJDLZIQLB-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA CNC(=O)C[C@H](C)N(C)Cc1cccc2c(C)cccc12 215752955 ONZHQZAMXABIIX-AWEZNQCLSA-N 284.403 3.105 0 50 CGAA CCN(Cc1cnn(C)c1)Cc1ccccc1SC 215411037 PMZPNFBUBVRGEB-UHFFFAOYSA-N 275.421 3.164 0 50 CGAA CC(C)Oc1nccnc1N1CCC[C@H]1c1cccnc1 368338928 IFUKPWSHYOHWJL-AWEZNQCLSA-N 284.363 3.000 0 50 CGAA Fc1cccc(F)c1-c1n[nH]cc1/C=C/c1ccncn1 157323976 PPVNBGNKADEBJQ-SNAWJCMRSA-N 284.269 3.315 0 50 CGAA C[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCNC1)C1CC1 237433998 NTLVAZRCYZKWSG-VXGBXAGGSA-N 292.810 3.002 0 50 CGAA Cc1ccc(C)c(CC(=O)NCc2ccccc2)c1 10701064 SSZOPJJEIDBIQD-UHFFFAOYSA-N 253.345 3.162 0 50 CGAA O=C([C@@H]1CC=CCC1)N1CCC[C@@H]1C[C@H](O)c1ccccc1 242346959 ZKPPRGJAAVKZFF-KURKYZTESA-N 299.414 3.457 0 50 CGAA COc1cc(-c2ccccc2)sc1C(=O)Nc1cn[nH]c1 339081422 QBNSWMSMTKQRIO-UHFFFAOYSA-N 299.355 3.399 0 50 CGAA Cc1ccc(CN(C)C(=O)[C@H]2CCc3ccccc3C2)o1 220487212 GGNAPTBHBPMBTA-INIZCTEOSA-N 283.371 3.352 0 50 CGAA CN(C)C[C@]1(C)Cc2ccccc2[C@@]1(O)Cc1ccccc1 96027201 TVMJKCNCLGEZRI-PMACEKPBSA-N 295.426 3.241 0 50 CGAA CC[C@]1(c2ccccc2)NC(=O)N(c2ccccc2C)N1 334160776 MIBXZYXTGMSKPI-KRWDZBQOSA-N 281.359 3.292 0 50 CGAA COc1cccc(-c2ccc([C@H](C)N3CCOCC3)cc2)n1 96147948 NHZXCOKVJHKGTP-AWEZNQCLSA-N 298.386 3.150 0 50 CGAA CCc1csc(CNc2nccc(-c3ccccn3)n2)n1 96138609 PHKSUHKBYBRQAI-UHFFFAOYSA-N 297.387 3.170 0 50 CGAA COc1cnc(C)cc1C(=O)Nc1cc2ccccc2cn1 1940196514 PMQSJSAHYSGMIP-UHFFFAOYSA-N 293.326 3.199 0 50 CGAA CC[C@H](NC(=O)c1cc(C)nc(C)c1)c1ncccc1C 299774162 BOYONRFREVVXBV-HNNXBMFYSA-N 283.375 3.283 0 50 CGAA CC(C)C[C@@H](C(=O)Nc1cccc(O)c1)n1cccc1 888105033 VGXAWSNESXLBSA-HNNXBMFYSA-N 272.348 3.420 0 50 CGAA CC[C@H](C)NC(=O)COc1cccc(-c2ccncc2)c1 408525143 MSZGLKBLBWIWED-ZDUSSCGKSA-N 284.359 3.042 0 50 CGAA CC(C)n1cc(C(=O)Nc2ccnn2C2CCCC2)cn1 786865813 NAROFWPUXRGLTP-UHFFFAOYSA-N 287.367 3.028 0 50 CGAA CCC(CC)N(CC)C(=O)c1ccc(C(=O)O)cc1F 630289794 DLKPTMBTUXXECX-UHFFFAOYSA-N 281.327 3.175 0 50 CGAA Cc1nc([C@@H]2CCCN2c2nnc(C3CC3)o2)cs1 278461721 SRYFFIRBWWHCOM-NSHDSACASA-N 276.365 3.053 0 50 CGAA COc1ccc2c(c1NC(=O)[C@H](C)c1cccnc1)CCC2 190846827 UHZLEIYSCBTARS-GFCCVEGCSA-N 296.370 3.321 0 50 CGAA CC(C)OCC(=O)Nc1cccc2c(Cl)nccc12 585124562 HXGDSUKXRJEKCA-UHFFFAOYSA-N 278.739 3.252 0 50 CGAA O=C(/C=C/c1ccc(Cl)cc1)NCc1ccco1 63922 SVIWYIBZZUTARW-VMPITWQZSA-N 261.708 3.263 0 50 CGAA c1csc(CCn2ccnc2-c2cncs2)c1 1875245324 VIDJBCPALVMQHK-UHFFFAOYSA-N 261.375 3.311 0 50 CGAA C[C@@H]1Cc2cc(-n3ccnc3-c3ccncc3)ccc2O1 1772818015 LOAFWQCLGRPJHV-GFCCVEGCSA-N 277.327 3.258 0 50 CGAA C[C@@H]1CCCC[C@H]1N/C=C1\C(=O)Nc2ccccc21 5729924 KJZCIYSXRZCUNT-RMXTZLTMSA-N 256.349 3.148 0 50 CGAA O=c1[nH]c(/C=C/c2ccccc2F)nc2ccccc12 13130703 BMXMPSYJNASMAJ-MDZDMXLPSA-N 266.275 3.233 0 50 CGAA CC(C)C(=O)N1CCCCC[C@H]1c1nn(C)cc1Cl 19085696 VEOZMEYVDDUMDA-LBPRGKRZSA-N 283.803 3.173 0 50 CGAA CCN(CC)CCN(C)[C@@H](C)Cc1ccccc1F 19609085 ROXRGXOCHVWASA-AWEZNQCLSA-N 266.404 3.030 0 50 CGAA CC(C)=CCC[C@@H](C)NC[C@@H]1CCCN(C(=O)C2CC2)C1 19742854 FFIUTWVRDQDEDC-CVEARBPZSA-N 292.467 3.360 0 50 CGAA O=C1S/C(=C/c2cccnc2)C(=O)N1c1ccccc1 4509722 HILIEQJLDPHDQW-UKTHLTGXSA-N 282.324 3.323 0 50 CGAA O[C@@H]1C[C@@H]2CN(c3nc(-c4ccccc4)cs3)C[C@@H]2C1 1857690855 ONLWNQODMZKWGA-BTTYYORXSA-N 286.400 3.017 0 50 CGAA CCCCN(CCCC)S(=O)(=O)c1ccccc1 1666832 YKXINVWHNNYQMA-UHFFFAOYSA-N 269.410 3.278 0 50 CGAA in-vitro CC(C)(C)c1noc([C@@]2(C)CC(c3ccccc3)=NO2)n1 874435029 JWSKYPINKMHMDB-MRXNPFEDSA-N 285.347 3.407 0 50 CGAA CC[C@H](C)[C@@H](CO)N[C@@H](C)Cc1ccc(Cl)cc1 20543383 RVVDRSVIQQXSAS-SLEUVZQESA-N 269.816 3.268 0 50 CGAA CCc1nc(CN[C@@H](C)c2cncc(F)c2)cs1 156461143 OJVKNJPTPBHNDJ-VIFPVBQESA-N 265.357 3.090 0 50 CGAA Cc1ccc(CNc2nc(Cl)nc3[nH]ccc23)o1 1153702482 HSBOECOJUJGTGO-UHFFFAOYSA-N 262.700 3.125 0 50 CGAA O=Cc1cc(F)c(C(F)(F)F)cc1Br 575689985 QDVVVLBIZKZAOP-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA Cc1cc(Sc2nccn2C)c2ccccc2n1 269670 XVPODHBVHLIXIL-UHFFFAOYSA-N 255.346 3.428 0 50 CGAA CCCN(CCO)Cc1c(Cl)cccc1Cl 279108 FHVSUPSRNKXNKP-UHFFFAOYSA-N 262.180 3.198 0 50 CGAA Clc1ccccc1N1CCN(Cc2ccco2)CC1 282875 WHTVSHHCWHMESK-UHFFFAOYSA-N 276.767 3.255 0 50 CGAA CCOC(=O)c1ccc(NC(=O)N2CCCC[C@H]2C)cc1 399641 QEGUGIGTHDLSKR-GFCCVEGCSA-N 290.363 3.270 0 50 CGAA CC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 504541 DSNWSVWNJDIVHL-UHFFFAOYSA-N 254.285 3.417 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)NC2CCCCC2)c1 1164469 UEIDTYYDBFABDL-UHFFFAOYSA-N 290.363 3.236 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1F 1170325 ANDLDHHXXPTLDZ-JTQLQIEISA-N 277.270 3.371 0 50 CGAA COc1ccc(OCc2cc(=O)[nH]c3ccccc23)cc1 1428922 ZLXSQARIVDBEPS-UHFFFAOYSA-N 281.311 3.116 0 50 CGAA CC(C)(C)c1ccc(C(=O)O)cc1Br 1722886 SHBYNNKZVBDWRW-UHFFFAOYSA-N 257.127 3.445 0 50 CGAA CC(C)Oc1cccc(-c2cnc3cnccn23)c1 2356138971 TXHVFNVTCVJTNI-UHFFFAOYSA-N 253.305 3.184 0 50 CGAA Cc1cc(NC(=O)c2csc3c2CC[C@H](C)C3)no1 2708162 TZRAQDAPAWMLRS-QMMMGPOBSA-N 276.361 3.422 0 50 CGAA CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 2767470 YDVNLOMPSODEKD-MRXNPFEDSA-N 289.400 3.425 0 50 CGAA c1ccc2c(OCCOCCN3CCCC3)cccc2c1 2895565 IYPPVUXSJHNOLH-UHFFFAOYSA-N 285.387 3.331 0 50 CGAA CC(C)CC(=O)NC(NC(=O)CC(C)C)c1ccccc1 2951939 WWGXNWPELXIUBO-UHFFFAOYSA-N 290.407 3.010 0 50 CGAA c1ccc(-c2nnc(-c3ccccc3)c3n[nH]nc23)cc1 4645230 DZFPTXIBHPWDMT-UHFFFAOYSA-N 273.299 3.082 0 50 CGAA O=C(O)c1ccc(CNCc2cccc(Cl)c2)cc1 4657593 ZNXHIRIYVWNDTI-UHFFFAOYSA-N 275.735 3.328 0 50 CGAA CCN(CC)S(=O)(=O)c1cc(C(C)C)c(C)cc1OC 4702157 IHQPFHWLKKDAQA-UHFFFAOYSA-N 299.436 3.158 0 50 CGAA Cc1cc(C)cc(NC(=O)COc2ccccc2F)c1 6123712 BOUNOJLAJOIYPI-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA C[C@H](c1ccoc1)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 221902859 OYLIHUPAWXZBTM-TZMCWYRMSA-N 294.395 3.330 0 50 CGAA CNc1ccnc(-c2cccc(Cl)c2Cl)n1 50865461 CXTPHHFMBPBSML-UHFFFAOYSA-N 254.120 3.492 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2C)cc1OC 9256829 CGICZAAZTCFYSD-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@H](C)c2ccccc2)c1 9879691 DHKBSJFJBCQDNG-GFCCVEGCSA-N 282.343 3.387 0 50 CGAA Cc1nc(C(=O)Nc2cccc3ccccc23)co1 22606344 ODGBLRMEYCADKY-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA COC(=O)c1ccc(-c2cn3cc(C)ccc3n2)cc1 118611925 VBNDPVJRLXMUMU-UHFFFAOYSA-N 266.300 3.096 0 50 CGAA Cc1ccc2[nH]c(-c3nc(C4CC4)n[nH]3)c(C)c2c1 67803052 BGQXIOFYTRTLRL-UHFFFAOYSA-N 252.321 3.447 0 50 CGAA C[C@H](N[C@H]1CCCC[C@H]1OC1CCCC1)c1cnccn1 252486564 LMVASRNFRZVCKW-JLJPHGGASA-N 289.423 3.398 0 50 CGAA Cn1cncc1CNc1c(F)cc(Cl)cc1Cl 253426475 QNUGCMHAXHJPQK-UHFFFAOYSA-N 274.126 3.478 0 50 CGAA CCSc1ccccc1NC(=O)[C@H]1CCCN(C)C1 72995828 RXPNXIBTFHWNMR-LBPRGKRZSA-N 278.421 3.079 0 50 CGAA CCOC(=O)c1c(NC(C)=O)sc2c1CC(C)(C)CC2 213415936 SQGRLEYNDWOZOH-UHFFFAOYSA-N 295.404 3.398 0 50 CGAA Fc1ccccc1-c1ccc(CNCCCn2ccnc2)o1 35268959 IKYOAMNPZFMUIH-UHFFFAOYSA-N 299.349 3.462 0 50 CGAA Oc1cccc([C@H]2CN(CCCc3ccccc3)CCO2)c1 127035038 VEGZKOVXCOCUFG-LJQANCHMSA-N 297.398 3.398 0 50 CGAA Fc1ccc(CC2CCN(Cc3ccncn3)CC2)cc1 72172477 XZJRPOHTHXKLTN-UHFFFAOYSA-N 285.366 3.070 0 50 CGAA CCCc1nnc(N2CC[C@H](c3ccccc3F)C2)o1 95372937 LZUZKIMVDYOQKW-NSHDSACASA-N 275.327 3.155 0 50 CGAA CC(C)Cn1cncc1CN1C[C@@H](c2ccccc2)CC1=O 95505564 DRHMOKHQKXRQHJ-INIZCTEOSA-N 297.402 3.055 0 50 CGAA CCO[C@@H](C)c1ccc(-c2ccc(N(C)C)nn2)cc1 96149014 IGZYLDNMNNYECR-LBPRGKRZSA-N 271.364 3.307 0 50 CGAA C=Cc1cccc(-c2cn(CC3(O)CCCCC3)nn2)c1 91664112 MIXBTEKRORWUDX-UHFFFAOYSA-N 283.375 3.283 0 50 CGAA CC[C@@H](NC(=O)CCCCc1ccccc1)[C@H]1C[C@H](O)C1 244735112 NTCXPWNAPSLOAT-BRWVUGGUSA-N 289.419 3.065 0 50 CGAA c1ccc([C@H]2OCC[C@@H]2c2nnc([C@@H]3CCCO3)o2)cc1 299740441 ZXJYBOSQVKWCQT-MELADBBJSA-N 286.331 3.166 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 618016547 YYFUIOFQZWYVDN-HEHGZKQESA-N 286.375 3.044 0 50 CGAA CCc1nc(CN2CCCC[C@@H]2c2ccc(F)cc2)n[nH]1 372483362 UEDAVOICRIKKFU-CQSZACIVSA-N 288.370 3.233 0 50 CGAA C[C@@]1(C(=O)NCc2ccc3sccc3c2)CCCO1 291335001 VYWSIUFOBXBMIZ-HNNXBMFYSA-N 275.373 3.087 0 50 CGAA O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccoc1 828207528 RJCNWQPPGPFOOE-ZDUSSCGKSA-N 287.315 3.090 0 50 CGAA Cc1c(C(=O)Nc2cccc(CN3CCCC3)c2)ccn1C 828187396 RVTBIDMNDSRRGX-UHFFFAOYSA-N 297.402 3.182 0 50 CGAA NCc1ccc(Cn2ccnc2-c2ccccc2F)cc1 67560264 MFKDYXBZFBJHMW-UHFFFAOYSA-N 281.334 3.196 0 50 CGAA CN(C)c1ccccc1N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2 170079351 CKELABDGQVEAQP-WQVCFCJDSA-N 272.392 3.122 0 50 CGAA C[C@@H](NC[C@H]1CCC=CO1)c1ccccc1-n1cccn1 188573666 PPNIDRFTOQEJNF-HUUCEWRRSA-N 283.375 3.216 0 50 CGAA O=C(c1ccc(O)c(F)c1)N1CC[C@H](c2ccccc2)C1 681036933 HXXSCWKZYOXFLH-AWEZNQCLSA-N 285.318 3.161 0 50 CGAA C[C@H](CNC[C@@H]1CCC=CO1)c1nc(-c2ccccc2)no1 194532691 ZAQNVLZOCOZROS-HIFRSBDPSA-N 299.374 3.122 0 50 CGAA COCc1csc(/C=C/c2cc(O)nc(C3CC3)n2)c1 656613950 TYKMDQYMRGEAHK-SNAWJCMRSA-N 288.372 3.438 0 50 CGAA CSc1ccc(-c2noc(COCC3CC3)n2)s1 1615553564 XCVHKCGNCAPRJQ-UHFFFAOYSA-N 282.390 3.447 0 50 CGAA C[C@H](CO)SCc1cc(Cl)nc(C(F)(F)F)c1 1616035057 ZVEXBBOBVCRGBS-ZCFIWIBFSA-N 285.718 3.368 0 50 CGAA Brc1cc(-c2noc(C3CC4(CC4)C3)n2)on1 1616037616 KPSONJOPRRWZDQ-UHFFFAOYSA-N 296.124 3.145 0 50 CGAA CCC(=O)/N=c1\[nH]c2ccccc2n1Cc1ccc(C)cc1 273344 DTVLSTHCUGZBPQ-UHFFFAOYSA-N 293.370 3.163 0 50 CGAA C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1 278465 AZDYIFVRAZPHHA-LFYBBSHMSA-N 261.365 3.028 0 50 CGAA O=C(NCC1(O)CCCCCC1)c1cccc2ncccc12 220661278 JJIHTXBIMYENMI-UHFFFAOYSA-N 298.386 3.050 0 50 CGAA CN(CC[C@H]1CCCCO1)c1ccc(Cl)cn1 1704325970 PYWKYAHIPVWXCQ-GFCCVEGCSA-N 254.761 3.130 0 50 CGAA CCc1cc(-c2ccc(O)cc2CC)nc(N(C)C)n1 1772709149 IBAUIXHNVWRRCT-UHFFFAOYSA-N 271.364 3.040 0 50 CGAA CC(=O)N(Cc1cccc(OCC(C)C)c1)C1CC1 12213166 PMSHPGPWZBSENM-UHFFFAOYSA-N 261.365 3.232 0 50 CGAA CC(C)Oc1ccc(CNC(=O)Cc2ccccc2)cc1 19932089 FKEUGJCGEDBFJN-UHFFFAOYSA-N 283.371 3.333 0 50 CGAA COc1c(O)cc2c3c1-c1ccccc1C[C@@H]3N(C)CC2 13481244 AKXOIHNFHOEPHN-AWEZNQCLSA-N 281.355 3.153 0 50 CGAA endogenous,in-man Cc1ccccc1NC(=O)COc1ccc(F)cc1 8306625 XWNMTLLFVJTFRG-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA Cc1cc(C(F)F)oc1C(=O)N[C@@H](C)c1ccc[nH]1 860466266 RBPUTTYAYPFYDB-QMMMGPOBSA-N 268.263 3.345 0 50 CGAA Cc1nc(-c2cccnc2)sc1-c1ccc2nncn2c1 1875332266 NVWARMNTIHCQOL-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA Cc1coc(CN[C@H](c2ccccc2)[C@@H](O)C(C)C)c1 886164166 DINXXOLCJCZOCH-SJORKVTESA-N 273.376 3.436 0 50 CGAA CCN(CCN(C)C)Cc1ccc(Cl)c(Cl)c1 19633466 JHAYTIMFZMCWTJ-UHFFFAOYSA-N 275.223 3.377 0 50 CGAA Cc1cccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)c1 251192585 OEUFTARCSHCSAU-OAGGEKHMSA-N 273.376 3.213 0 50 CGAA Cc1sccc1CN1CC[C@H](Oc2ccccn2)C1 295458486 VTPZMRJBVAHGDD-AWEZNQCLSA-N 274.389 3.105 0 50 CGAA CN(C)CCSc1nc(-c2ccccc2)nc2c1CCC2 5156876 IQYRIKYSWUXORO-UHFFFAOYSA-N 299.443 3.286 0 50 CGAA COCCC1(c2nc(-c3ccc4ccccc4n3)no2)CC1 2325736038 QGMUQQOTPSZYMO-UHFFFAOYSA-N 295.342 3.353 0 50 CGAA O=C(Nc1ccsc1)N[C@H]1CCCc2ncccc21 2325781632 PYTPJOXQJXRCJB-ZDUSSCGKSA-N 273.361 3.342 0 50 CGAA CS[C@H]1C[C@@H](OC(=O)Cc2cccc3cnccc23)C1 870583490 IHZCFJWZODITGU-OKILXGFUSA-N 287.384 3.215 0 50 CGAA CC(C)OC(=O)[C@@H](C)Nc1ccc(F)c(Cl)c1 238364 LVZPYQMBOPESIL-MRVPVSSYSA-N 259.708 3.231 0 50 CGAA O=C(CCC1CCCCC1)NCc1ccc2c(c1)OCO2 312319 QVVSIENQRITFEK-UHFFFAOYSA-N 289.375 3.392 0 50 CGAA O=C(NCc1ccccn1)Nc1ccc(Cl)cc1 389995 WLSDCAIMGPHSLC-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA COc1ccccc1NC(=O)NCCc1ccccc1 396763 YCFKBCVBRJEUOW-UHFFFAOYSA-N 270.332 3.059 0 50 CGAA COc1ccc(Cl)cc1NC(=O)OCc1cccnc1 397738 KROBAEJQTZGEFO-UHFFFAOYSA-N 292.722 3.492 0 50 CGAA CCOC(=O)C[C@](O)(Cc1ccccc1)c1ccccc1 2167625 OCQCECKDCKTTGF-GOSISDBHSA-N 284.355 3.070 0 50 CGAA Cc1nnc(CN2CCC[C@H]2C[C@H]2C[C@H]3CC[C@H]2C3)o1 245382294 IEKGYUUHDHQYFA-XQLPTFJDSA-N 275.396 3.169 0 50 CGAA CCCOc1cccc(NC(=O)c2ccccc2C(=O)O)c1 9779971 JBPIJFMWAPZSNN-UHFFFAOYSA-N 299.326 3.426 0 50 CGAA O=c1c(CN2CCCCC2)coc2ccc(Cl)cc12 23281762 RQKTVSOYEDMLJJ-UHFFFAOYSA-N 277.751 3.432 0 50 CGAA CCN(CCN1CCCCCC1)Cc1cccc(O)c1 55327359 XAITYMMBWMFJRG-UHFFFAOYSA-N 276.424 3.090 0 50 CGAA CN(C)Cc1ccccc1Oc1ccc(CO)cc1 67851239 OYSRCXCIJWYJGB-UHFFFAOYSA-N 257.333 3.033 0 50 CGAA COc1cccc(C[C@H](C)NCc2csc(C)n2)c1 65505008 KWYBFVGSFGVREK-NSHDSACASA-N 276.405 3.181 0 50 CGAA CC1(C)CN(C(=O)C2CC=CC2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 253394746 MYEPURDJTCHAHY-XUWXXGDYSA-N 289.419 3.149 0 50 CGAA CCCN(Cn1nnc2ccccc21)C(=O)OC(C)(C)C 32602955 QHKGDSBNLJIHNY-UHFFFAOYSA-N 290.367 3.036 0 50 CGAA Cc1ccc(Cn2ccnc2[C@H]2CCOC2)c(F)c1F 71764593 CFRGFRKXMTZKLG-LBPRGKRZSA-N 278.302 3.022 0 50 CGAA COc1cccc2c(Br)ccc(O)c12 138695415 TZVRGUCTACOWMX-UHFFFAOYSA-N 253.095 3.317 0 50 CGAA Cc1ccc(C(=O)N[C@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cc1 220443621 RRCROVHYSCZKBV-MHORFTMASA-N 299.414 3.319 0 50 CGAA COc1ncnc(C)c1-c1ccc(C)c2ncccc12 426535170 NLSYIATUFILXOM-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA CC(C)(C)n1nc(-c2ccncc2)nc1-c1cccnc1 91650920 SEHAWIBMMPJIHL-UHFFFAOYSA-N 279.347 3.157 0 50 CGAA O=C(C[C@@H]1CCc2ccccc21)N1CCC(F)(F)CC1 91645146 PBLSGMFVQPWMQI-ZDUSSCGKSA-N 279.330 3.364 0 50 CGAA Cc1ccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cn1 96164754 TXXDRDZHUUCFDD-OAHLLOKOSA-N 282.387 3.450 0 50 CGAA C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ncc[nH]1 92003492 GQROIUFJCVHZFD-SFCYXTAJSA-N 287.407 3.193 0 50 CGAA CN1CCC[C@@](O)(c2ccccc2)[C@@H]1Cc1ccccc1 96027086 YQFNVAOMKYBVNT-RBUKOAKNSA-N 281.399 3.211 0 50 CGAA CCOC(=O)NCCCCNC12CC3CC(CC(C3)C1)C2 96027377 NLULHUMIXJLZBN-UHFFFAOYSA-N 294.439 3.071 0 50 CGAA c1ccc(CC2(c3nnc([C@H]4CCOC4)o3)CCC2)cc1 299744765 PTSBMMSWDRWMQF-AWEZNQCLSA-N 284.359 3.238 0 50 CGAA CC[C@H](NC(=O)c1csc(C(C)C)n1)c1ncc(C)[nH]1 670452813 DTUOUCPIJNCQJZ-JTQLQIEISA-N 292.408 3.179 0 50 CGAA C[C@@H](c1ccccn1)N1CCc2ccccc2CC1 547642896 HQPKZBLYLWHICW-AWEZNQCLSA-N 252.361 3.243 0 50 CGAA Cc1nc(C)c([C@@H](C)N(C)C(=O)c2cccnc2C)s1 170992311 JXIMRRQMZPUTRT-LLVKDONJSA-N 289.404 3.297 0 50 CGAA Cc1ccc2c(c1)SCCCN2C(=O)Cc1cccnc1 187228534 HVPLDVHVOSRVJB-UHFFFAOYSA-N 298.411 3.462 0 50 CGAA CC(C)(C)Cc1cc(NC(=O)Nc2nccs2)n[nH]1 190910540 OMCRXRIPZJARDN-UHFFFAOYSA-N 279.369 3.099 0 50 CGAA C[C@@H](CCC1CC1)N[C@@H]1COc2ccc(F)cc2C1 581995409 JIDWTNQHAZJYFU-NHYWBVRUSA-N 263.356 3.298 0 50 CGAA CCn1ccc(C(=O)N2CC(C)(C)[C@@H]2c2ccccc2)n1 648255926 WGDNLYMFWQUKLQ-HNNXBMFYSA-N 283.375 3.126 0 50 CGAA CS[C@@H](C)C(=O)N(Cc1ccsc1)c1cccnc1 193500924 UHQRMESUMITECZ-NSHDSACASA-N 292.429 3.428 0 50 CGAA c1csc(CCN[C@@H](C2CCC2)[C@H]2CCOC2)c1 711913661 UTCFCZNFEWNYBW-ZFWWWQNUSA-N 265.422 3.085 0 50 CGAA COCc1cccc(-c2cn(Cc3ccc(C)o3)nn2)c1 656448382 SYDWCDGZBRZIHH-UHFFFAOYSA-N 283.331 3.041 0 50 CGAA CN(CC(C)(C)CO)c1ccc2cc(Cl)ccc2n1 1506423350 WEMVWCJEFIKXLG-UHFFFAOYSA-N 278.783 3.343 0 50 CGAA O=C(/C=C/c1ccc(Br)cc1)N1CCCC1 476688 UWDDABXXDCPRFY-VMPITWQZSA-N 280.165 3.085 0 50 CGAA CCCNc1ncc(Cc2ccc(OC)c(C)c2)cn1 1772811286 VFIYFYGXMZVFGZ-UHFFFAOYSA-N 271.364 3.206 0 50 CGAA CCN(CC)C(=O)CCCN1CC[C@@H](c2ccccc2)C1 5018085 AFEBAQPHUWZYEL-QGZVFWFLSA-N 288.435 3.125 0 50 CGAA Cc1cccc(C)c1OCCOCCNC(C)(C)C 5756083 IOQQXDOLONZTMW-UHFFFAOYSA-N 265.397 3.087 0 50 CGAA CCSc1nnc(NC(=O)Nc2ccccc2)s1 5980687 ACHPVVFXUGTWEK-UHFFFAOYSA-N 280.378 3.294 0 50 CGAA CCC[C@H](C)NC(=O)c1sc(-c2cccnc2)nc1C 16651476 COZCCQREIHZFGN-JTQLQIEISA-N 289.404 3.432 0 50 CGAA CN(C)C1CCN(c2c(F)cccc2C(F)(F)F)CC1 169725629 QKDGRWUDSVXLLV-UHFFFAOYSA-N 290.304 3.375 0 50 CGAA C1=CC[C@H](CN2CCCC[C@@H]2CN2CCCC2)CC1 200584934 HAFRQGUGBPUMCX-DLBZAZTESA-N 262.441 3.293 0 50 CGAA N=c1[nH]c2cc(-c3cccc(CC(=O)O)c3)ccc2s1 1875244597 PBEATIDBEYREJX-UHFFFAOYSA-N 284.340 3.003 0 50 CGAA CC(C)(C(=O)Nc1ccncc1F)c1ccccc1F 132308553 QHDKOFQSBMMNOL-UHFFFAOYSA-N 276.286 3.276 0 50 CGAA CC1(C)CC[C@H](N2CCN(CCc3ccccc3)CC2)C1 1258605294 SYAADMANSVNOHH-SFHVURJKSA-N 286.463 3.425 0 50 CGAA Cc1ccc(CNC(C)(C)c2c(C)noc2C)cc1O 1875284744 KGVURRLARXXCEM-UHFFFAOYSA-N 274.364 3.330 0 50 CGAA O=C(CCC1CCCCCC1)N[C@H]1C[C@H]2C[C@@H](CO)C[C@@H]12 1775987310 YWIGRIZUPUCXLC-VQHPVUNQSA-N 293.451 3.260 0 50 CGAA CC(C)n1cncc1CN1CCC[C@@H]1c1cccnc1 425389169 XJJWTSRKTSGZSW-MRXNPFEDSA-N 270.380 3.196 0 50 CGAA CC1(C)CC[C@@H](N2CCN(c3ccccc3)CC2)C1 1258602246 KIXOOHOZLGDKCH-MRXNPFEDSA-N 258.409 3.387 0 50 CGAA N=C(NC[C@@H](Cc1ccccc1)c1ccccc1)NC1CC1 848991696 DVTIMCSYXVTFQR-QGZVFWFLSA-N 293.414 3.289 0 50 CGAA CC(C)(CCn1c(=O)c2cncn2c2ccccc21)C1CC1 2325854598 MBTFFVOAIBATTA-UHFFFAOYSA-N 295.386 3.476 0 50 CGAA COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1C(C)C 110574024 RFANOEPKXIMCMJ-HRCADAONSA-N 287.403 3.446 0 50 CGAA CCC[C@@H](C)NC(=O)Cc1ccc(Br)cc1 30772 SYJNQVVJDWSJRA-SNVBAGLBSA-N 284.197 3.296 0 50 CGAA c1ccc(C2=NN3COc4ccccc4[C@@H]3C2)cc1 75821 XNKHGRGEZHOZNY-HNNXBMFYSA-N 250.301 3.188 0 50 CGAA Cc1n(-c2ccccc2)c2ccc(Cl)cc2[n+]1C 281271 FYKUDTAPMOVQMD-UHFFFAOYSA-N 257.744 3.417 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2ccc(Cl)cn2)c1 373646 PNMRHYAZSLTJSS-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA COc1cc(OC)cc(-c2nc(-c3ccccc3)no2)c1 432877 LPHMGGGPTYTPEH-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA COc1ccccc1C(=O)n1c(C)nc2ccccc21 475333 UTHNNIZCJHAUBD-UHFFFAOYSA-N 266.300 3.042 0 50 CGAA Cc1ccc(NC(=O)COc2cccc(C=O)c2)c(C)c1 610506 JSQYKVDHUWNEGK-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA Nc1nc2ccccc2n1CCOc1cccc(Cl)c1 811109 GGUYEDMCMRQFRS-UHFFFAOYSA-N 287.750 3.351 0 50 CGAA O=C(Nc1ccc(Cl)cc1)C(=O)NC1CCCCCC1 2989118 HLJHNTZPZVTRCO-UHFFFAOYSA-N 294.782 3.118 0 50 CGAA C[C@@H]1CN(C(=O)c2ccccc2)CC[C@]1(O)c1ccccc1 4020051 OBXRFKPKYFRMIE-DNVCBOLYSA-N 295.382 3.056 0 50 CGAA Cc1ccc(NC(=O)C(=S)NCc2ccccc2)c(C)c1 4832492 XMDNVEAXXOQSQS-UHFFFAOYSA-N 298.411 3.359 0 50 CGAA CCC(=O)Oc1ccc(C(=O)NCc2ccc(C)cc2)cc1 4869130 MCKUYTHSOVMMMY-UHFFFAOYSA-N 297.354 3.240 0 50 CGAA CCCCOc1ccc(C(=O)O)cc1Br 6742938 BVBNHQFKCXIFBR-UHFFFAOYSA-N 273.126 3.326 0 50 CGAA CC(C)N(Cc1ccccc1)Cc1ncnn1C(C)(C)C 225769825 SASBPFHGGMFLAE-UHFFFAOYSA-N 286.423 3.444 0 50 CGAA CCS[C@@H]1CCC[C@H]1NCCc1csc(C)n1 348479507 OUYAVRMXXGILGK-CHWSQXEVSA-N 270.467 3.258 0 50 CGAA Fc1ccccc1CNC(=S)NCCc1ccccc1 7642689 UKFXFNALLYYBQS-UHFFFAOYSA-N 288.391 3.033 0 50 CGAA Cc1nc(C)c(C(=O)N2CC[C@H]2c2ccc(F)cc2)s1 67674910 FDYGCUQQSSMXBX-ZDUSSCGKSA-N 290.363 3.486 0 50 CGAA C[C@H](C(=O)N[C@@H]1CCN(c2ccccc2)C1)c1ccccc1 123486332 OXIPPSJUIJZEID-DOTOQJQBSA-N 294.398 3.185 0 50 CGAA COc1ccc2c(c1)CCC[C@H]2N(C)Cc1n[nH]cc1C 356084861 LTYSLSZJCMHNDK-QGZVFWFLSA-N 285.391 3.236 0 50 CGAA CCO[C@H]1C[C@H](N(C)C(=O)c2cc[nH]c2)C12CCCCC2 153255778 XPIJQXIYBUKJMQ-GJZGRUSLSA-N 290.407 3.215 0 50 CGAA Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)[C@H]1CC12CC2 335194466 RVUSKXNRKIMBFL-KGLIPLIRSA-N 287.407 3.270 0 50 CGAA CCc1nc([C@H](C)N[C@@H]2Cc3ccccc3[C@H]2O)cs1 241588358 PCJBNPGJYDJOQF-OWRWGESLSA-N 288.416 3.014 0 50 CGAA CN(C(=O)Nc1ccccc1N1CCCC1)C1CCC1 174589204 BLVSEFWETMBNIF-UHFFFAOYSA-N 273.380 3.303 0 50 CGAA CSCCC(=O)NC[C@@]1(c2ccccc2)CC1(C)C 220319064 SMNNFZLAVHSAEV-MRXNPFEDSA-N 277.433 3.224 0 50 CGAA C[C@@H](c1ccc(-c2ccnn2C)cc1)N1CCCC1 426737519 OAWHVZCLPQBMIH-ZDUSSCGKSA-N 255.365 3.244 0 50 CGAA COC(=O)c1ccc(-c2ccc(C(=O)O)cc2)c(C)c1 85210166 ZMEWCUVMVPURGJ-UHFFFAOYSA-N 270.284 3.147 0 50 CGAA CC[C@@H](OC1CCCCC1)C(=O)NCc1ccoc1 178005288 MXNSRGAWJSSTJX-CQSZACIVSA-N 265.353 3.024 0 50 CGAA CCN(CC)CCN[C@@H](C)c1cc2ccccc2o1 95188438 HSGIHYCFPOYUHW-ZDUSSCGKSA-N 260.381 3.425 0 50 CGAA Cc1cc(C)n(-c2ccc(Br)cc2C=O)n1 235824771 RCOOVRCJGHDQQG-UHFFFAOYSA-N 279.137 3.064 0 50 CGAA CC1(F)CC(NC(=O)c2cc(Cl)nc(Cl)c2)C1 1875365809 VCLNRJXYPOXXTG-UHFFFAOYSA-N 277.126 3.009 0 50 CGAA CCO[C@@H](C)c1nccn1Cc1cc2ccccc2oc1=O 1643798161 ONKWNZPKDGTWOO-LBPRGKRZSA-N 298.342 3.135 0 50 CGAA CCCCn1nc(C)cc1NC(=O)[C@H](CC)n1cccc1 1529144058 FVRLDIQMSDBITN-AWEZNQCLSA-N 288.395 3.383 0 50 CGAA CCCc1nc(-c2noc(C3(OC)CCCC3)n2)co1 350391425 NCJMQELZTQRVBD-UHFFFAOYSA-N 277.324 3.093 0 50 CGAA CCOCCn1nc(C)nc1-c1scc2c1CCCC2 1857674284 BLHLOSARYTVWAX-UHFFFAOYSA-N 291.420 3.230 0 50 CGAA C[C@@H](CN1CCCC1)C(=O)c1ccc(Cl)cc1 34484336 FKQJPVFJZTTYGN-NSHDSACASA-N 251.757 3.255 0 50 CGAA O=C(c1ccc(OCc2ccccn2)cc1)C1CCOCC1 1772813817 VXANQHYZLFGWSS-UHFFFAOYSA-N 297.354 3.270 0 50 CGAA CCCC[C@H](CC)COc1cc(CO)c(OC)cc1CO 5019786 PSRBIXMJUOUTQH-ZDUSSCGKSA-N 296.407 3.275 0 50 CGAA CC(C)c1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1 11760236 FBQOZQHTOFOULA-UHFFFAOYSA-N 273.336 3.212 0 50 CGAA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cccnc2)c1 13710425 CIVRVDQMCDCURZ-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CC(=O)O[C@H]2c2ccccc2)c1 15635921 BRJIIKGJIUTUNM-RDJZCZTQSA-N 295.338 3.238 0 50 CGAA C[C@@H]1CCc2sc(C(=O)NCc3ccncc3)cc2C1 16579930 PHBUGZYOUQTBIB-LLVKDONJSA-N 286.400 3.198 0 50 CGAA Cc1nc2ccccc2n1CCc1noc(-c2ccco2)n1 17144177 QAEMDKBZJWFRRN-UHFFFAOYSA-N 294.314 3.230 0 50 CGAA FC1(F)Oc2ccc(Br)cc2C(F)(F)O1 4242129 FUAIJNZZMOZHOS-UHFFFAOYSA-N 287.006 3.458 0 50 CGAA Cc1cccc(NC(=O)CN2C[C@@H](C)C[C@@H](C)C2)c1C 7811365 PVCICENBYIVPQH-BETUJISGSA-N 274.408 3.220 0 50 CGAA Cn1cc(CNc2cnc(C3CC3)nc2)c(C2CCCC2)n1 902087854 ZZZAFUJBJMRRQU-UHFFFAOYSA-N 297.406 3.357 0 50 CGAA Cc1nc2cc(-c3ccc(C(N)=O)cc3)ccc2s1 1239872200 UNENZFWVLIIECV-UHFFFAOYSA-N 268.341 3.371 0 50 CGAA Cc1ocnc1CNC(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1 875457675 XPAQZQSQUCTVPV-BDJLRTHQSA-N 293.411 3.387 0 50 CGAA COc1ccc(OC)c(NC(=O)c2cccs2)c1 29351 KXAQMPKVFWFHGX-UHFFFAOYSA-N 263.318 3.018 0 50 CGAA CCOC(=O)N1CCC(N[C@H](C)c2ccc(F)cc2)CC1 214806 WCXJLSXVHUAADO-GFCCVEGCSA-N 294.370 3.097 0 50 CGAA Cc1ccc(C[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 277705 BOBOANHIZQRZFP-CQSZACIVSA-N 297.329 3.256 0 50 CGAA CSc1nc2ccccc2c(=O)n1Cc1ccccc1 292423 WZFJJGABGZVLSU-UHFFFAOYSA-N 282.368 3.167 0 50 CGAA Oc1ccccc1-c1cc(C(F)(F)C(F)F)no1 307178 KHVUQDAMSYBLMZ-UHFFFAOYSA-N 261.174 3.404 0 50 CGAA Cc1ccccc1C(=O)NC(=S)Nc1ccccc1 406166 BLCRHWOMPOZAPR-UHFFFAOYSA-N 270.357 3.122 0 50 CGAA Cc1sc(NC(=O)c2cnccn2)nc1-c1ccccc1 476385 JQWUHUCWHGMBMY-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA COc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)C(C)C 528453 FDGDAEDIQBBZOB-UHFFFAOYSA-N 292.379 3.274 0 50 CGAA Cc1cccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c1 536560 MXDRBJSWSOVZMJ-SFHVURJKSA-N 295.338 3.105 0 50 CGAA Cc1ccn(C(=O)COc2cc(C)c(Cl)c(C)c2)n1 586217 RAKXIQUWWHCGQI-UHFFFAOYSA-N 278.739 3.181 0 50 CGAA Cc1cccc(NC(=O)COc2ccc(F)cc2)c1 1449349 PJPRPCLIZHHMGS-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3 1611775 ILNSWVUXAPSPEH-PVAVHDDUSA-N 257.377 3.041 0 50 CGAA endogenous,world c1ccc(Cc2ncoc2-c2cccc3nonc23)cc1 2356162179 ASFOCQHJEIFNPE-UHFFFAOYSA-N 277.283 3.469 0 50 CGAA COc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 3326577 UTNUJGTYOGFMDO-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA COc1cc(C)ccc1OCC(=O)Nc1ccc(C)cc1 3510615 LOXYARBVNXULDN-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)cc1 4740595 WFTAPDAAPFCASI-LBPRGKRZSA-N 274.364 3.050 0 50 CGAA COc1ccc([C@@H](CCN)c2ccccc2OC)cc1 4990796 VCHLCCPCLWXZTQ-OAHLLOKOSA-N 271.360 3.185 0 50 CGAA Cc1[nH]c(=S)[nH]c(=O)c1Cc1cccc2ccccc12 6412537 KHDGURNPQPKBBF-UHFFFAOYSA-N 282.368 3.485 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1ccccc1Br 100503235 GOHPFCXEXBKPLP-UHFFFAOYSA-N 295.054 3.153 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2COc3ccccc3C2)c1 8843803 QBONKOIEPDPSPV-AWEZNQCLSA-N 267.328 3.185 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H](C)NC(C2CC2)C2CC2)c1 225499319 NWPOJERCGBUFMJ-ZDUSSCGKSA-N 286.419 3.409 0 50 CGAA Cc1nc(NC(=O)Cc2cccs2)sc1C 9365175 MIGFFFVERJKLAR-UHFFFAOYSA-N 252.364 3.003 0 50 CGAA Fc1ccc(Br)c(CN2CCCC2)c1 104661217 GOABUXVZQCMBJJ-UHFFFAOYSA-N 258.134 3.184 0 50 CGAA c1ccc(CNCC[C@H]2COc3ccccc3O2)cc1 345030896 TWCTYIGWYUIACW-HNNXBMFYSA-N 269.344 3.006 0 50 CGAA CCOC(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1 22007430 MIBFONNBTQRYGN-UHFFFAOYSA-N 257.211 3.363 0 50 CGAA CCCCOC(=O)c1ccccc1C(=O)OCC(C)C 2017478 UVIVWIFUPKGWGF-UHFFFAOYSA-N 278.348 3.456 0 50 CGAA biogenic c1cncc(C2CN(Cc3cc4ccccc4[nH]3)C2)c1 72145427 NUOIGYGFKGWRSF-UHFFFAOYSA-N 263.344 3.162 0 50 CGAA CC(C)[C@@H]1OCC[C@H]1c1nc(-c2cccs2)no1 239654050 BMNKDMFBUQHCOK-KOLCDFICSA-N 264.350 3.327 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@@H]2c1cccc(F)c1F 72119431 APLSKBRXQWSRRI-SNVBAGLBSA-N 291.301 3.216 0 50 CGAA C[C@H](NC(=O)N(C)[C@@H](C)c1ccc(F)cc1)[C@H]1CCCO1 242242304 XTSCXRJNYDEFCD-SLEUVZQESA-N 294.370 3.096 0 50 CGAA C[C@@H]1CC[C@H](c2nc(CCc3ccccc3)no2)O1 129425933 VVXOMTFKKRQVSH-DGCLKSJQSA-N 258.321 3.095 0 50 CGAA c1ccc(C2(NCc3cn(CC4CC4)nn3)CCCC2)cc1 450676263 WZDHAIOYTIVPKL-UHFFFAOYSA-N 296.418 3.247 0 50 CGAA O=C(O)Cc1ccc(NC(=O)CC2=CCCCC2)cc1F 263284213 XSLFGZSTUXWYTG-UHFFFAOYSA-N 291.322 3.282 0 50 CGAA CCc1ccc(C(=O)N[C@@H](CC)c2cc(C)ccn2)[nH]1 220525096 VZEZCQSDPBIUAR-ZDUSSCGKSA-N 271.364 3.162 0 50 CGAA COc1cccc([C@H]2CCN(CCCSC)C2)c1OC 97492572 QJSRFEJYEHGLRF-ZDUSSCGKSA-N 295.448 3.246 0 50 CGAA Cc1c(-c2ccc(-n3cccn3)cc2)cnn1C(F)F 96149355 NQHBEULJGRGTJU-UHFFFAOYSA-N 274.274 3.439 0 50 CGAA CC(C)C1(CNC(=O)Nc2ccc3c(c2)N(C)CC3)CC1 180231259 UQVUVOSPPZIJOP-UHFFFAOYSA-N 287.407 3.237 0 50 CGAA C1CCC(CCCc2nc([C@H]3CCOC3)no2)CC1 96130555 WKJFEBYHDGNOPL-ZDUSSCGKSA-N 264.369 3.477 0 50 CGAA COC(=O)c1c(C)[nH]c2cc(Br)ccc12 238802501 UWUWNBVVWTVZAZ-UHFFFAOYSA-N 268.110 3.025 0 50 CGAA CC1(C)[C@H]2CC=C(CCNC(=O)Cc3ccccn3)[C@@H]1C2 584893630 QBOTYPSOVHOXAY-HOCLYGCPSA-N 284.403 3.123 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)c2ccc(F)cc21 90635761 YYGPYBIGAQSMOJ-UHFFFAOYSA-N 265.284 3.154 0 50 CGAA in-vitro Cc1cc(C(F)(F)F)nn1[C@@H]1CCOC(C)(C)C1 634621189 BLYXYQBLGUZOLX-SECBINFHSA-N 262.275 3.340 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccco1 433843 JWOYQQPDAGOEOM-SNVBAGLBSA-N 279.723 3.017 0 50 CGAA CCCC[C@@H]1C=CCN1Cc1ccc(OC)c(O)c1 1506416303 VSHGDHWSNKKQCI-CQSZACIVSA-N 261.365 3.331 0 50 CGAA Cc1cc(O)cc2oc(=O)c(-c3ccccc3)cc12 213634298 GHTXLYXNYNVWHU-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA CCOC(=O)c1cnc2c(OC)cccc2c1Cl 1735068 BBOZDELEERNECG-UHFFFAOYSA-N 265.696 3.074 0 50 CGAA in-vitro Cc1cc2c(cc(C(=O)O)n2CC(F)(F)F)s1 328579655 VDWDAPFVTHYTQD-UHFFFAOYSA-N 263.240 3.272 0 50 CGAA CCOc1ccc(NC(=O)N2CCCC[C@@H]2C)cc1 6699651 LITFGCDVRGYLLA-LBPRGKRZSA-N 262.353 3.492 0 50 CGAA CSCc1nnc2sc(-c3ccccc3C)nn12 1772491459 YPCAIASHPYBGFU-UHFFFAOYSA-N 276.390 3.024 0 50 CGAA CCCCNCCOCCOc1cc(C)cc(C)c1C 5596700 CACOVGBSBDCCCF-UHFFFAOYSA-N 279.424 3.397 0 50 CGAA CCOC(=O)c1cnc(Nc2ccc(C)cc2)nc1C 14607440 ZSZZZGVPWPPYRR-UHFFFAOYSA-N 271.320 3.014 0 50 CGAA Cc1ccc(COC[C@H](O)CN2[C@H](C)CCC[C@H]2C)cc1 16577779 PAWQSMOBOGCYPF-JFIYKMOQSA-N 291.435 3.135 0 50 CGAA Nc1c(C(=O)O)ccnc1-c1ccccc1C(F)(F)F 1848366264 ZWYYWJUHLWLHBQ-UHFFFAOYSA-N 282.221 3.048 0 50 CGAA Nc1ccc2c(N3CCC[C@]4(C=CCO4)CC3)nccc2c1 1875318792 WLFBETUCHLUQHZ-SFHVURJKSA-N 295.386 3.133 0 50 CGAA OC[C@H]1[C@H]2CCC[C@H]2[C@@H]1N[C@@H]1CC[C@@H]1Cc1ccccc1 1875396313 BOIVGELFXKJACL-QWFUGVESSA-N 285.431 3.004 0 50 CGAA Cc1cnc(N2C[C@H]3C[C@@H]3C2)nc1-c1ccccc1F 884591490 SNQCNJZDAVIYRQ-VXGBXAGGSA-N 269.323 3.047 0 50 CGAA CCCN(Cc1cccc(OC)c1)C1CCOCC1 65467736 ZUVRCCBWCCZDAS-UHFFFAOYSA-N 263.381 3.086 0 50 CGAA CC[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1 670433912 ZOPVDYUIKIVFLA-SNVBAGLBSA-N 258.287 3.332 0 50 CGAA Cc1cc(F)c(F)cc1C(=O)N1CCCC[C@@H]1C 89607 FIOSIJXKGOQFRJ-JTQLQIEISA-N 253.292 3.288 0 50 CGAA CN(Cc1csc2ccccc12)C(=O)c1c[nH]nc1F 2325868647 DWVIGTXWKKGFOP-UHFFFAOYSA-N 289.335 3.036 0 50 CGAA Cc1ccc(OCC(=O)N2CCCc3ccccc32)cc1 28403 XVYMRDAENSFXPV-UHFFFAOYSA-N 281.355 3.353 0 50 CGAA COc1ccc(COC(=O)Oc2ccccc2)cc1 394603 RMDRWXNFPZIFDS-UHFFFAOYSA-N 258.273 3.411 0 50 CGAA O=C(O)[C@H]1Cc2ccc(cc2)CCc2ccc1cc2 409616 PWNMHNUOHBLKAO-INIZCTEOSA-N 252.313 3.196 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1 437816 HHAOOXRRTDZNHA-UHFFFAOYSA-N 283.327 3.481 0 50 CGAA COc1ccc(Cl)cc1C(=O)NCCC(C)C 457075 KEGRIZFESDCCEA-UHFFFAOYSA-N 255.745 3.125 0 50 CGAA Cc1c(OC(C)C)ccc2c3c(c(=O)oc12)CCC3 459282 CRWSXVYKFRVLTM-UHFFFAOYSA-N 258.317 3.377 0 50 CGAA O=C(C[C@@H]1Nc2ccccc2N=C1O)c1cccs1 465094 YIEMIUZSPVJLGG-NSHDSACASA-N 272.329 3.403 0 50 CGAA CC[C@@H](C(=O)Nc1ccc(CC(=O)O)cc1)c1ccccc1 527801 AZXSGBRXFNAKHI-MRXNPFEDSA-N 297.354 3.446 0 50 CGAA CC(C)(C)c1ccc(Cn2nnc3ccccc3c2=O)cc1 1060238 GMYAECNRGHABKU-UHFFFAOYSA-N 293.370 3.137 0 50 CGAA Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1 264130 VLFMSGNLCOSPQS-UHFFFAOYSA-N 292.338 3.401 0 50 CGAA Cc1ccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1 2389139 MBWMIEZHOLGJBM-LBPRGKRZSA-N 279.336 3.036 0 50 CGAA OC[C@@H]1Cc2ccccc2[C@@]2(c3ccccc3)C[C@@H]12 3132467 NKHYBFKYBMPCFR-WBAXXEDZSA-N 250.341 3.157 0 50 CGAA CCN1CCN(CCCCOc2ccc(C)cc2C)CC1 20324342 WDLAINUYHAWXBB-UHFFFAOYSA-N 290.451 3.100 0 50 CGAA Cc1ccc(NC(=O)CCNC2CCCC2)c(C)c1 65493403 MGWOLRLWCCLYOE-UHFFFAOYSA-N 260.381 3.164 0 50 CGAA CC[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 229112712 OYCGSOSCFAZCGM-IVZWLZJFSA-N 251.292 3.270 0 50 CGAA Cc1ccsc1-c1nc(Cn2cccn2)c(C)o1 67840159 COCGWCZFYOLTLQ-UHFFFAOYSA-N 259.334 3.265 0 50 CGAA O=C(O)c1csc(Cc2cccc(Cl)c2)n1 36220696 ZBNUTHSDOUCIJZ-UHFFFAOYSA-N 253.710 3.086 0 50 CGAA c1nc2ccsc2c(=NCc2ccn(C3CCCC3)n2)[nH]1 329416947 ZHZODWKLUZCRON-UHFFFAOYSA-N 299.403 3.037 0 50 CGAA CCCc1nnc2sc(C[C@@H]3CCc4ccccc43)nn12 71759846 UFRUNGQBLJEVCK-LBPRGKRZSA-N 298.415 3.411 0 50 CGAA C[C@H](Sc1n[nH]c(-c2ccccc2O)n1)c1cccnc1 436922135 YYDABHPQAUMRMP-JTQLQIEISA-N 298.371 3.426 0 50 CGAA CC(C)(C)c1nnc(N2CCOC[C@H](C3CCC3)C2)s1 366182030 WREQYXNNYARJKZ-GFCCVEGCSA-N 295.452 3.089 0 50 CGAA OCC12CC=CCC1(C1SCCS1)CC=CC2 45071537 XQPJTFFDWOAXEE-UHFFFAOYSA-N 268.447 3.458 0 50 CGAA O=C(O)[C@H]1CCCCN1Cc1ccc(C2CCC2)cc1 263421185 OYFQGVWKTUYMLV-MRXNPFEDSA-N 273.376 3.393 0 50 CGAA Cc1ccc(NC(=O)N(C)[C@@H](C)c2ccncn2)cc1C 97568791 YAHLMVJQWFRGAK-ZDUSSCGKSA-N 284.363 3.318 0 50 CGAA Cc1cccc(CN2C[C@@](C)(c3ccccc3)CCC2=O)n1 91745761 FVJAYKPKHBHXHB-IBGZPJMESA-N 294.398 3.470 0 50 CGAA C[C@@H]1CN(CCCC(F)(F)F)CC[C@@]1(O)C1CCC1 91908281 XPEQHGJRCBAMIQ-YPMHNXCESA-N 279.346 3.202 0 50 CGAA FC(F)(F)[C@@H]1CCCC[C@@H]1NC[C@H]1CCC=CO1 251327596 OVMTXBDKVCLWTK-UTUOFQBUSA-N 263.303 3.390 0 50 CGAA Cc1cc(F)ccc1NC(=O)NCC[C@@H]1CCCOC1 299780259 KNTHOLKWWMMQGX-LBPRGKRZSA-N 280.343 3.072 0 50 CGAA CN1CCCCC[C@H]1C(=O)NC1(C)CCCCCC1 952871992 GEHCVUOZTACYPA-AWEZNQCLSA-N 266.429 3.090 0 50 CGAA Cc1nc([C@H]2CCCN2CCO[C@@H]2CCCCO2)cs1 193125438 NWYGUEPTRUBULO-HUUCEWRRSA-N 296.436 3.132 0 50 CGAA COc1cc(CNc2cccc3c2OCC[C@@H]3O)ccc1C 194419127 LCWWFJPWUDEKNS-INIZCTEOSA-N 299.370 3.432 0 50 CGAA Cc1cc(C)c2c(c1)CC[C@@H]2N[C@@H]1CCN(C2CC2)C1 655717041 SYMDAOGRSPRLRZ-WBVHZDCISA-N 270.420 3.117 0 50 CGAA CCCn1nc(C)cc1NC(=O)CCOc1ccccc1 1506427033 URQHHMFMKQATGP-UHFFFAOYSA-N 287.363 3.009 0 50 CGAA CCCn1nc(C)cc1NC(=O)c1ccccc1CC 1529168444 DNUCATKGFICOTJ-UHFFFAOYSA-N 271.364 3.416 0 50 CGAA COc1cc(C(C)=O)ccc1OCc1ccccc1 1735205 HRUAWSQBQLYDKH-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA in-vitro CCOC(=O)c1cc2cc(Br)ccc2n1C 8730126 RLEUBLNVHZTFOH-UHFFFAOYSA-N 282.137 3.118 0 50 CGAA in-vitro Cc1cccc(NC(=O)NCCc2ccc(F)cc2)c1 6725561 MYGYWEXOQDMDQD-UHFFFAOYSA-N 272.323 3.498 0 50 CGAA COc1ccc(CCNC2CCC(C)CC2)cc1OC 4989369 YZUKBKZDTGLPKU-UHFFFAOYSA-N 277.408 3.415 0 50 CGAA CC[C@H](O)CN(C)[C@H](c1cccc(F)c1)c1ccccn1 328588509 RRNNAAWVNAXBGH-DOTOQJQBSA-N 288.366 3.013 0 50 CGAA Cc1cccc(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)c1C 7811367 PVCICENBYIVPQH-CHWSQXEVSA-N 274.408 3.220 0 50 CGAA CC(C)[C@H](c1ccccc1)c1nc(CC2CCNCC2)no1 843134657 CIYHWAJFDUODQJ-QGZVFWFLSA-N 299.418 3.400 0 50 CGAA Fc1ccccc1CN1CCN(Cc2ccccc2)CC1 19536588 WDHSPUKPVFVVLS-UHFFFAOYSA-N 284.378 3.144 0 50 CGAA O=C1C[C@@H](c2ccc(-c3cccc4c3CCOC4)s2)CN1 1875292003 SZNSCAGCELNECE-GFCCVEGCSA-N 299.395 3.091 0 50 CGAA Fc1ccccc1-c1nnc2sc(-c3ccco3)nn12 40287615 AIMWZCWVKHRNLY-UHFFFAOYSA-N 286.291 3.252 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1 30058 RAWKDJRJZNDYJA-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA CCc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 130518 LWWVNSLAZAYGFO-INIZCTEOSA-N 283.327 3.028 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)cc1C 190947 OWVWQZRXIFHYPK-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2)c1 450806 ROKPFAJUVNLABV-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA CCOC(=O)c1coc(-c2ccc(Br)cc2)n1 2391932 DPKLLURBSVFMKB-UHFFFAOYSA-N 296.120 3.281 0 50 CGAA COc1nccn2c(-c3cccc(OC(C)C)c3)cnc12 2356158492 MGZPQHBZKDEDLX-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA COC(=O)Cn1c2c(c3cc(C)ccc31)CCCC2 3894269 RKXBPVJQGGGHCO-UHFFFAOYSA-N 257.333 3.002 0 50 CGAA COCCOc1ccc(C(=O)Nc2ccccc2F)cc1 8723078 BDRPXWVCZAAOJR-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA Cc1nnc(N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)o1 225429411 IIFHTEOYUIMIKY-NOZJJQNGSA-N 273.336 3.263 0 50 CGAA Cc1ccc(OCCN(C)Cc2ccncc2)c(C)c1 55198499 IPBVJSKDOWAHNH-UHFFFAOYSA-N 270.376 3.209 0 50 CGAA CCN(C[C@@H](O)Cc1ccccc1)[C@H](C)c1cccc(O)c1 247020742 LVZXLJLUSRYIOD-BEFAXECRSA-N 299.414 3.379 0 50 CGAA Cc1n[nH]c(C)c1CCCN[C@H](C)Cc1ccccc1F 67713666 ZUHGOXKPROKHKA-GFCCVEGCSA-N 289.398 3.319 0 50 CGAA CCc1nc(C)sc1CN[C@@H](C)CC(C)(C)OC 65451221 IKEHIOLCGZWJCR-JTQLQIEISA-N 270.442 3.307 0 50 CGAA CC(C)CCC[C@@H](C)CCOC(=O)CN1CCCC1 2370941 YUHONZLMSQQDQT-OAHLLOKOSA-N 269.429 3.478 0 50 CGAA O=C(Cc1ccc[nH]1)N1C[C@H]2CC[C@H]1c1ccccc12 374795849 VZVHLCZZXJSNRG-WBMJQRKESA-N 266.344 3.018 0 50 CGAA CC(C)OC(=O)[C@@H](c1ccccc1)N1CCCCC1 38294776 DJYKCVGHGMMIJY-OAHLLOKOSA-N 261.365 3.165 0 50 CGAA COCCC1(C(=O)N2C[C@@H](c3cccs3)C[C@H]2C)CC1 362223115 VCFKLKAOIFBTKC-OLZOCXBDSA-N 293.432 3.269 0 50 CGAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccc(Cl)nc1 241588053 OZFSNZJTFSPFIL-XHJNMGKDSA-N 290.794 3.290 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCCc2ccco2)cc1 47531390 RNXQTXJJVXFMBV-ZDUSSCGKSA-N 289.400 3.428 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2[C@@H]2CCCO2)ccc1Cl 284614077 IQQYTAHYKLZTSA-GJZGRUSLSA-N 293.794 3.432 0 50 CGAA Cc1ncc(COc2cc(F)cc(Br)c2)cn1 221802124 NTDUKDXALQFOTM-UHFFFAOYSA-N 297.127 3.266 0 50 CGAA OCc1ccnc(-c2ccc(OCc3ccccc3)nc2)c1 97527231 PHEPYMOXKFCIIO-UHFFFAOYSA-N 292.338 3.215 0 50 CGAA CCC1(CC)COC(c2ccc(C(=O)O)cc2)OC1 96308254 ALVSEZZLFXRSRZ-UHFFFAOYSA-N 264.321 3.237 0 50 CGAA CC(C)=C[C@@H]1[C@H](c2nnc([C@@H]3CCOC3)o2)C1(C)C 299746389 XAQOVFCSGBTJBL-IJLUTSLNSA-N 262.353 3.279 0 50 CGAA Cc1cccc(Nc2nc(C)c(C(=O)NC(C)C)s2)n1 263617520 OEQOVFQMPCQRBP-UHFFFAOYSA-N 290.392 3.037 0 50 CGAA CC(C)c1cc(CN[C@H](C)CN2CCCCCC2)no1 534644113 XFCCASYNOHHIAQ-CQSZACIVSA-N 279.428 3.152 0 50 CGAA CCOC(=O)[C@@H]1CCc2ccc(Br)cc2C1 261076467 QRRKULBWPWESEI-SNVBAGLBSA-N 283.165 3.117 0 50 CGAA C[C@H](NCc1ccccc1OCCO)C1=CCCCC1 952967521 ARMBUPUVWHBNIL-AWEZNQCLSA-N 275.392 3.036 0 50 CGAA Cc1ccc([C@H](O)CN[C@H](C)CCc2ccccc2F)o1 268986258 LOFYASCDXNMIEO-MLGOLLRUSA-N 291.366 3.371 0 50 CGAA CCO[C@H]1C[C@@H](NCc2cccn2C)C12CCCCC2 170015906 KTDGNRSRFIPEHW-CVEARBPZSA-N 276.424 3.243 0 50 CGAA Cc1ccc(C(=O)N2CC[C@]3(C2)OCc2ccccc23)s1 186892514 LHMSPUXHWZBPDW-QGZVFWFLSA-N 299.395 3.328 0 50 CGAA FC1(F)CCC[C@@H]1CSc1nnc2ccccn12 585086751 XEEUSTCNUQGRNA-SECBINFHSA-N 269.320 3.257 0 50 CGAA O=C1Nc2ccccc2[C@@H]1CCNc1nc2ccccc2o1 193663272 MTGBWTKOONJHKO-LBPRGKRZSA-N 293.326 3.366 0 50 CGAA O=C(CCc1ccncc1)N1CCCC[C@@H]1C1CCC1 585089935 VUDXZPVMXBFCEM-MRXNPFEDSA-N 272.392 3.195 0 50 CGAA Cc1ccccc1OCCCC(=O)NC1CCCC1 1772469 FEARQESFUCHQOI-UHFFFAOYSA-N 261.365 3.213 0 50 CGAA CCN(Cc1nc(C(C)(C)C)no1)[C@H]1CCOC(C)(C)C1 351949518 QAJOULUTHCNKRO-LBPRGKRZSA-N 295.427 3.147 0 50 CGAA CC(C)(C)CC[C@H](CO)NC(=O)[C@@H]1CCCC(F)(F)C1 252491730 LRPZPMUDBQQJSI-VXGBXAGGSA-N 291.382 3.115 0 50 CGAA CC(C)=CCC/C(C)=C/COC(=O)CC1(C)OCCO1 3130628 XHIGUJFLISDJSQ-RIYZIHGNSA-N 282.380 3.375 0 50 CGAA CNc1ccccc1C(=O)OCC(=O)c1ccc(C)c(C)c1 453289 SQNCRQKUFPZJMR-UHFFFAOYSA-N 297.354 3.385 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1ccc(C)o1 461731 NQUDKWXBGSBOEX-UHFFFAOYSA-N 273.288 3.017 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)N1CCc2ccccc21 4832110 GSPVSAHWMKGOQV-AWEZNQCLSA-N 281.355 3.352 0 50 CGAA Cc1cc(C(=O)N(CC(C)C)CC(C)(C)C)oc1C(=O)O 911512593 SFKWSGHBLLRHDO-UHFFFAOYSA-N 295.379 3.431 0 50 CGAA O=C(Nc1ccc(C2CC2)nn1)N(Cc1ccoc1)C1CC1 930403579 QUSADSBEYVNZRX-UHFFFAOYSA-N 298.346 3.144 0 50 CGAA Cc1nocc1NC(=O)N1CCCCc2ccccc21 931814226 DGCGPFMZYLUYKC-UHFFFAOYSA-N 271.320 3.358 0 50 CGAA O=C(C[C@@H]1OCc2ccccc21)Nc1ccccc1 1124222281 ZDSXBDDXJLJNFU-HNNXBMFYSA-N 253.301 3.287 0 50 CGAA CC[C@@H](COC)n1cc(-c2ccc(Cl)cc2)nn1 2325822619 FITHXFOHDGSYJJ-LBPRGKRZSA-N 265.744 3.196 0 50 CGAA Cc1nc(CC2CC2)oc1-c1nc(=Nc2ccccc2)[nH]o1 2325822664 HMERYCGNQIRVPO-UHFFFAOYSA-N 296.330 3.151 0 50 CGAA CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1 123855 KFCUNBINSMDUMN-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA CCOc1ccc2c(C)cc(=O)oc2c1C(=O)CC 383214 WHAPRIKCOGGCNG-UHFFFAOYSA-N 260.289 3.093 0 50 CGAA biogenic CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C 388318 MGWAVDBGNNKXQV-UHFFFAOYSA-N 278.348 3.312 0 50 CGAA endogenous,in-man O=C(Nc1cccc2ccccc12)N[C@@H]1CCCC[C@H]1O 405883 OEDOKLAJPVFKSD-HZPDHXFCSA-N 284.359 3.265 0 50 CGAA COc1ccccc1[C@@H](CC(=O)N1CCCC1)c1ccco1 485815 ZPJYVWXWVBQORV-OAHLLOKOSA-N 299.370 3.433 0 50 CGAA biogenic O=Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1 608438 ATVBYVGXCZDJRZ-UHFFFAOYSA-N 289.718 3.170 0 50 CGAA OC[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 757536 PSAWACGHKYGRPI-JTQLQIEISA-N 274.191 3.198 0 50 CGAA CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NCc1cscn1 222077430 WESLSUIRLBAXIQ-XBFCOCLRSA-N 296.436 3.133 0 50 CGAA Cc1nc2ccc(Cl)cc2c(O)c1CN1CCCC1 8700892 STVDQGCZRYZCTO-UHFFFAOYSA-N 276.767 3.498 0 50 CGAA C[C@H](NCCCCC(C)(C)C)C(C)(C)n1cncn1 225407870 IEQPNPHOGRDUJU-ZDUSSCGKSA-N 266.433 3.208 0 50 CGAA CCC(CC)n1nc(C)cc1NC(=O)[C@]1(C)CC(C)=NO1 55154909 BEAIOJUOCODVHP-HNNXBMFYSA-N 292.383 3.046 0 50 CGAA Cc1ccc(C[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 100573778 BOBOANHIZQRZFP-AWEZNQCLSA-N 297.329 3.256 0 50 CGAA Cc1c(Cl)cccc1-n1nc(C(C)C)nc1[C@@H](C)O 65468996 BKNPPNVEBOFBOS-SNVBAGLBSA-N 279.771 3.406 0 50 CGAA CCCCc1nc(-c2nc3ccc(C(=O)OC)cc3[nH]2)c[nH]1 67868662 NYYQMMUOFNPLLS-UHFFFAOYSA-N 298.346 3.082 0 50 CGAA CCC[C@@H](NC(=O)c1cnc(CC)nc1)c1cccs1 65435078 IWSOTZTXKBVEMD-GFCCVEGCSA-N 289.404 3.372 0 50 CGAA Cc1cccc(C)c1OCCCN1C[C@H](C)O[C@@H](C)C1 20167194 SDNGLFJQUUNUGS-HOTGVXAUSA-N 277.408 3.182 0 50 CGAA c1ccc(Cc2n[nH]c([C@@H]3CCCN4CCCC[C@H]34)n2)cc1 65373733 LGDXNAMKIDHZNP-HZPDHXFCSA-N 296.418 3.127 0 50 CGAA Cc1nc(-c2cccc(NC(=O)c3ccccn3)c2)[nH]c1C 142511197 INISTYUCDMRFQI-UHFFFAOYSA-N 292.342 3.341 0 50 CGAA Cc1cc(C(=O)NCC[C@@H]2CCCCO2)ccc1Cl 181587542 CLXILFVDZVSONR-ZDUSSCGKSA-N 281.783 3.337 0 50 CGAA Cc1cc(C)c2c(c1)C=C(C(=O)O)[C@H](C(F)(F)F)O2 35903305 AXLIJRCKRUPBPQ-LLVKDONJSA-N 272.222 3.095 0 50 CGAA CCCN(Cc1cc(OC)c2c(c1)OCO2)CC1CC1 4988764 XRLOAHJMLOVGGZ-UHFFFAOYSA-N 277.364 3.046 0 50 CGAA CCCn1cc(CN(CC)[C@H]2CCOC(C)(C)C2)cn1 356233473 BNSNCTOLHAZQAT-HNNXBMFYSA-N 279.428 3.073 0 50 CGAA COC[C@@H]1CCCN1Cc1cnc(C2CCCCC2)nc1 216372318 OZIBPZDEQNKANY-INIZCTEOSA-N 289.423 3.135 0 50 CGAA Cc1cc(C[C@@H](C)n2ccnc2-c2ccc(C)o2)[nH]n1 72410204 YLMGCLLZYZVHJF-LLVKDONJSA-N 270.336 3.287 0 50 CGAA C[C@@](O)(c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 71772216 AXIYGCZBYDVXRT-RTBURBONSA-N 281.399 3.416 0 50 CGAA Cc1cc(N[C@H](C)Cc2ncccc2C)n2nc(C)cc2n1 72428889 QQQCKLNVCPJQFI-GFCCVEGCSA-N 295.390 3.093 0 50 CGAA CCc1cc(NCc2ccc(F)c(F)c2)n2nccc2n1 72462643 YZUBADRZLWMCTL-UHFFFAOYSA-N 288.301 3.182 0 50 CGAA C[C@H](O)c1cccc(-c2ccnc3c2ccn3C)c1 72157350 BXCODEUVWUPVQS-NSHDSACASA-N 252.317 3.294 0 50 CGAA CC[C@@H](NC(=O)C1CCCC1)c1ccc(OC)cc1 72119288 FRQIFLAIVOUMAD-OAHLLOKOSA-N 261.365 3.453 0 50 CGAA CCN(CCCCO)Cc1cccc2c(C)c(C)[nH]c12 219121678 LOCPKMFICHZMQF-UHFFFAOYSA-N 274.408 3.379 0 50 CGAA c1ccc(CO[C@@H]2COC[C@H]2OCc2ccccc2)cc1 43762952 VYOKLKPEXFYBEC-QZTJIDSGSA-N 284.355 3.187 0 50 CGAA c1ccc(-c2nccn2[C@@H]2COC3(CCCC3)C2)nc1 82096816 YSJXOIXJKQOSPS-ZDUSSCGKSA-N 269.348 3.219 0 50 CGAA O=C(Nc1ccc2[nH]c(C(F)(F)F)nc2c1)c1ccco1 40266250 BXQXIFBWQLCZHY-UHFFFAOYSA-N 295.220 3.427 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2nccs2)C1 91745550 PIQUKBJWSCPWNN-OAHLLOKOSA-N 280.437 3.074 0 50 CGAA Cc1cc(CNC2CC(C)(c3ccccc3)C2)on1 294298420 UUMVDDRXRFXEIJ-UHFFFAOYSA-N 256.349 3.193 0 50 CGAA c1ccc([C@@H]2CN(Cc3ccc4c(c3)CCO4)CCO2)cc1 349789764 FXDVHVZJRQODNC-IBGZPJMESA-N 295.382 3.195 0 50 CGAA CN=c1nc(-c2ccccc2)n(-c2ccccc2)s1 254705636 FFUBTEITUNMMOK-UHFFFAOYSA-N 267.357 3.131 0 50 CGAA CC/C=C(/CN1CCC[C@@H](O)CC1)c1ccccc1 670449834 YHWDCCJRQMSRTC-BOVGMKJQSA-N 259.393 3.327 0 50 CGAA CC(C)[C@@H](C(=O)N[C@H](CO)c1ccccc1)c1ccccc1 272235933 WOHJDEWTKBKTQV-QZTJIDSGSA-N 297.398 3.276 0 50 CGAA CC[C@@H]1Cc2ccccc2CN1C(=O)Cc1cccc(O)c1 186045419 XIOIXFQXMAEFNK-QGZVFWFLSA-N 295.382 3.298 0 50 CGAA Cc1ccnc(NC[C@H]2CCCN(Cc3ccccc3)C2)n1 95386125 MWTJKDNEIIHITQ-QGZVFWFLSA-N 296.418 3.109 0 50 CGAA O[C@@H](c1ccccc1)[C@H](NCc1ccno1)c1ccccc1 794669456 AGRQSIWINVHYMX-MSOLQXFVSA-N 294.354 3.239 0 50 CGAA CC(C)(CCCO)NC(=O)CCC1CCCCCC1 1615553239 RHMQTAHUISAQMN-UHFFFAOYSA-N 269.429 3.404 0 50 CGAA Cc1cccc(C)c1OCC(=O)Nc1ccc(F)cc1 266368 BLLHYILRJNKYKQ-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA O=C(NCc1ccc(F)cc1Cl)C1CC=CC1 1850490595 AHHYRVBTAVJVBD-UHFFFAOYSA-N 253.704 3.062 0 50 CGAA c1nscc1-c1csc(C2CCOCC2)n1 1615586563 BXIKZNRLGMWKAB-UHFFFAOYSA-N 252.364 3.161 0 50 CGAA FC(F)(F)c1nc(N2CCCC2)c2ccccc2n1 11990423 GWBSBAQLXNAFAC-UHFFFAOYSA-N 267.254 3.249 0 50 CGAA CCC1=N[C@H](c2ccc(OC)c(OC)c2)N(O)C1(C)C 19607542 UIKHAKOFHJRPMR-AWEZNQCLSA-N 278.352 3.037 0 50 CGAA CC(=O)Oc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1 4731650 TZKDHCCFFCZXON-LBPRGKRZSA-N 295.338 3.203 0 50 CGAA CCc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1 398141 FJKAEAIWQJOGON-ZIAGYGMSSA-N 275.348 3.079 0 50 CGAA Cc1cnn(C[C@H](C)N[C@@H](C)c2ccc(C(F)F)nc2)c1 888101219 UTRWPNDKDDEURR-RYUDHWBXSA-N 294.349 3.263 0 50 CGAA O=C(c1ccc(Cl)s1)N1CCC[C@@H](c2ncc[nH]2)C1 75555373 GPBHOYOONZMMPM-SECBINFHSA-N 295.795 3.144 0 50 CGAA Cc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1 528117 ZEDMWLCBAKQTSR-UHFFFAOYSA-N 282.328 3.421 0 50 CGAA Cn1ncc2ncc(-c3nc(C(F)(F)F)cs3)cc21 2325865129 OEUZOIQVRMIATH-UHFFFAOYSA-N 284.266 3.111 0 50 CGAA O=S(=O)(c1ccccc1-c1ccccc1)N1CC2CC1C2 2325869957 DCCNJECCNVVIJW-UHFFFAOYSA-N 299.395 3.137 0 50 CGAA O=C(O)c1cccc(-c2ccc(Cl)cc2)c1C(=O)O 192089 XXCCDCBTZWOIMK-UHFFFAOYSA-N 276.675 3.403 0 50 CGAA CCCC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1 444692 OHZNRUOKBRULRC-UHFFFAOYSA-N 280.331 3.159 0 50 CGAA c1cc(-c2nc3ccccc3[nH]2)cc(-n2cccn2)c1 55414368 QKDATACJEATSMI-UHFFFAOYSA-N 260.300 3.416 0 50 CGAA CCn1ccc(CN[C@@H]2CCCc3ccc(C)cc32)n1 414214008 VIHKBBVIPLYCAR-QGZVFWFLSA-N 269.392 3.379 0 50 CGAA CSc1ccc(CN(Cc2ncc[nH]2)C2CC2)cc1 55244094 ICZGFLFBNWUCJE-UHFFFAOYSA-N 273.405 3.296 0 50 CGAA Cc1cc(CNC(=O)c2c(Cl)cccc2Cl)no1 20542831 RDUSSQMMAIKHBL-UHFFFAOYSA-N 285.130 3.220 0 50 CGAA Cc1cc(-c2c(Cl)cccc2Cl)nc(N)n1 35078179 RJDCZKLJKAMALQ-UHFFFAOYSA-N 254.120 3.341 0 50 CGAA C=CC(=O)N1CCc2sccc2[C@H]1c1cccs1 328597223 GAGKHQAODAWSLL-AWEZNQCLSA-N 275.398 3.470 0 50 CGAA CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 229952619 MDPJYVAFNUZNLW-MAUMQABQSA-N 267.419 3.234 0 50 CGAA CCn1c(CN(C)[C@H](C)c2ccon2)nc2ccccc21 216291142 RSZUKVYRDRYLBQ-GFCCVEGCSA-N 284.363 3.237 0 50 CGAA CCOC(=O)[C@H](CC)Oc1cccc(Br)c1 6596284 UNEMWIUKKBPHEB-NSHDSACASA-N 287.153 3.170 0 50 CGAA CC(C)n1cc(C(=O)NCCC2=CCCCC2)cn1 77407477 OGLUCKMERLDOPT-UHFFFAOYSA-N 261.369 3.084 0 50 CGAA O=C(Nc1cc(C2CC2)n[nH]1)[C@H]1C[C@H]1c1ccccc1 150298075 LAXIFYBTVBLPOV-STQMWFEESA-N 267.332 3.029 0 50 CGAA C[C@H](CNC(=O)c1csc2ccccc12)Cn1ccnc1 153386519 ZMEJAXVKRYPABY-GFCCVEGCSA-N 299.399 3.164 0 50 CGAA Cc1cccc(C)c1NC(=O)N[C@H](C)C(C)(F)F 334500614 VZLYGKONHWSFOS-SNVBAGLBSA-N 256.296 3.469 0 50 CGAA CCSCC(=O)N1CCCC[C@H]1CCc1ccccn1 219315786 ZOGICGLIHLTSKC-HNNXBMFYSA-N 292.448 3.148 0 50 CGAA CCCC[C@H]1CCCN1C(=O)c1cc(-c2ccncc2)n[nH]1 71750963 IGCVVSVMHLJQCH-AWEZNQCLSA-N 298.390 3.267 0 50 CGAA Cc1ccccc1COc1ccc2c(c1)OCC2=O 40217200 XOOBAAYLNXKLKL-UHFFFAOYSA-N 254.285 3.149 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](C(C)(C)C)[C@H]1C(=O)O 221035733 QEAUYMGRKFUCBT-MNOVXSKESA-N 285.384 3.133 0 50 CGAA Cc1ccccc1CC1(NC(=O)C[C@H](C)n2ccnc2)CC1 426667183 ZQOKTKVTFCYOQV-HNNXBMFYSA-N 297.402 3.034 0 50 CGAA COCc1n[nH]c(/C=C/c2ccc(C(F)(F)F)cc2)n1 96148986 ZSKABSKPIKYPCR-QPJJXVBHSA-N 283.253 3.140 0 50 CGAA CN(Cc1cnc2ccccc2n1)C[C@H]1CCOC(C)(C)C1 97713665 FLWYDDKBZNBSTR-AWEZNQCLSA-N 299.418 3.267 0 50 CGAA CCCc1nc(C(=O)N2Cc3ccccc3C2)cs1 91391500 SXTSVVBWSPZWLE-UHFFFAOYSA-N 272.373 3.252 0 50 CGAA Cc1nc2cc(CNC(=O)CC3CC3)ccc2n1C1CC1 293550485 GYXBLQLQWSFTDK-UHFFFAOYSA-N 283.375 3.096 0 50 CGAA CC[C@H](NCc1cccc(C(=O)O)n1)c1cccs1 234036597 YLYCIDLHWMCQCR-NSHDSACASA-N 276.361 3.082 0 50 CGAA COc1ccncc1CN[C@H](C)c1cc(C)c(C)o1 294369661 QUMLCMMAPROGNM-LLVKDONJSA-N 260.337 3.151 0 50 CGAA Cc1cccc(C)c1NC(=O)NCC[C@H]1CCCOC1 299801520 ZQWQBVIUEGIEAQ-CQSZACIVSA-N 276.380 3.242 0 50 CGAA O=C(O)c1cccc(-c2cc(C(F)(F)F)ccn2)c1 66323368 PUSAGVRXITXVNT-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA in-vitro Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccccc1F 5730147 NLHWIHUAEDUTSR-UHFFFAOYSA-N 296.301 3.256 0 50 CGAA CC(=O)Oc1ccc2c(Cc3ccccc3)noc2c1 11854094 NRPORVHYLBZHCG-UHFFFAOYSA-N 267.284 3.344 0 50 CGAA Cc1cccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c1 12596431 MOMZSGFEXVMAGM-PBWFPOADSA-N 271.360 3.329 0 50 CGAA CN(CCc1ccccc1)[C@@H]1CCCN(C2CCC2)C1 19743225 JFMHLXYBSXRRKM-GOSISDBHSA-N 272.436 3.178 0 50 CGAA COc1ccc(C2=NN3COc4ccccc4[C@H]3C2)cc1 4142194 WZQAITJWEDKNRA-MRXNPFEDSA-N 280.327 3.196 0 50 CGAA CCCCNCCCCOc1c(OC)cccc1OC 2933335 UCFLNEYGGYWGBX-UHFFFAOYSA-N 281.396 3.253 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(F)cc2F)C1 6725606 IHMJMEOZOMERQY-UWVGGRQHSA-N 268.307 3.475 0 50 CGAA CC(=O)Nc1ccc(OC(F)(F)F)cc1Cl 109148 MNNXXAMUQSINLV-UHFFFAOYSA-N 253.607 3.197 0 50 CGAA in-vitro C[C@@H]1C[C@H](C(=O)N2C[C@@H]3CC[C@H](O)C[C@H]3C2)CC(C)(C)C1 412836644 RJBWZRRXOVCQDJ-YXMSTPNBSA-N 293.451 3.068 0 50 CGAA Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1 8772958 LLCOPNLHEVOYFS-UHFFFAOYSA-N 281.359 3.296 0 50 CGAA Cc1cn(C(C)C)cc1C(=O)NC[C@H](CO)CC(C)(C)C 1875298259 UNFYYUUEYDRRTC-CQSZACIVSA-N 294.439 3.152 0 50 CGAA c1ccc(Oc2ccncc2)c(OC[C@H]2C[N@]2CC2CC2)c1 1875381462 VYHIVPKCXBCSTE-QRWLVFNGSA-N 296.370 3.347 0 50 CGAA C[S@@](=N)(=O)c1cccc(C(=O)NC2CCCCCC2)c1 1775993590 RWYOEKKIXHRZKK-HXUWFJFHSA-N 294.420 3.175 0 50 CGAA c1cc(OC2CCN(Cc3ccsc3)CC2)ccn1 584902081 RENCHAANVAVTOX-UHFFFAOYSA-N 274.389 3.187 0 50 CGAA CC(C)c1cc([C@H]2CCCN(C3CC=CC3)C2)n[nH]1 2325790957 ZSDASJWQCDJDPP-ZDUSSCGKSA-N 259.397 3.431 0 50 CGAA CCOC(=O)[C@@H]1CCCN(C(=O)CCC2CCCCC2)C1 213803 QYOWGXUUBPAZAE-OAHLLOKOSA-N 295.423 3.149 0 50 CGAA C[C@@H]1CC[C@@H](N2CCN(c3ccccc3F)CC2)C1 757180 MVZYFQAJTIFKAW-ZIAGYGMSSA-N 262.372 3.136 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H](C)[C@@H]1C 4005649 RJBPGPJRMXKQEX-JJRVBVJISA-N 275.392 3.195 0 50 CGAA CC1(C)CC(NC(=O)/C=C/c2ccccc2)CC(C)(C)N1 4738031 NINUNTDSZFXXIZ-ZHACJKMWSA-N 286.419 3.125 0 50 CGAA Cc1cc(Cl)c(OCCN2CCOCC2)c(Cl)c1 22064818 WSOKWYCOMSGKFP-UHFFFAOYSA-N 290.190 3.013 0 50 CGAA Cc1ccc(OCc2occc2-c2nc(C)n[nH]2)cc1 65398896 SXRGVJTUUMIJMP-UHFFFAOYSA-N 269.304 3.261 0 50 CGAA Clc1ccc(OCc2n[nH]c(-c3cccnc3)n2)cc1 26507396 CNPDDBLOKOVWDP-UHFFFAOYSA-N 286.722 3.099 0 50 CGAA Cc1ccc(C)c([C@H](C)NC(=O)Cc2cccnc2)c1 67879561 VCXZBCVFKKYRPQ-AWEZNQCLSA-N 268.360 3.118 0 50 CGAA CN1CCC[C@H](CCNC(=O)c2cccc3ccccc23)C1 67642872 VRUZTOUNLBPCBF-OAHLLOKOSA-N 296.414 3.302 0 50 CGAA Cn1ccc(NC(=O)Nc2cccnc2-c2ccccc2)n1 120241754 WDEOBGHCIPIROX-UHFFFAOYSA-N 293.330 3.126 0 50 CGAA COC[C@@H]1CCCN1Cc1cc(C)cc(C)c1-n1cccn1 215919250 KFPHAEYSSHERHN-KRWDZBQOSA-N 299.418 3.100 0 50 CGAA COc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1C 37400864 CFKVMPABEGZSFD-UHFFFAOYSA-N 282.299 3.245 0 50 CGAA Cc1oc2ccccc2c1C(=O)N1CC[C@]2(CCCOC2)C1 375266102 DUCLMGDMAKEJFG-GOSISDBHSA-N 299.370 3.384 0 50 CGAA Cc1cc2cc(NC(=O)c3ccc(O)nc3C)ccc2[nH]1 156038843 FPKRVNRQGAMLAG-UHFFFAOYSA-N 281.315 3.138 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 490540657 DXHDNGFVUZTGOF-UHFFFAOYSA-N 266.300 3.063 0 50 CGAA Cc1ccccc1OC1CCN(C(=O)c2ccncc2)CC1 77288137 COHQVTIDJPZQGU-UHFFFAOYSA-N 296.370 3.074 0 50 CGAA CSc1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1 77300320 XQIMXVOSMMBHPU-GUBZILKMSA-N 282.434 3.174 0 50 CGAA COC(=O)[C@@](C)(Cc1ccccc1)c1ccccc1 45072310 RYMFNQQLIGNYCD-KRWDZBQOSA-N 254.329 3.360 0 50 CGAA CCNc1nnc(SCc2cccc(Cl)n2)s1 174593536 OUPUTDIYNUQOTC-UHFFFAOYSA-N 286.813 3.311 0 50 CGAA C[C@@H](C(=O)Nc1ncc(C(F)(F)F)[nH]1)c1ccccc1 337634011 QZHVXYKSBCDGDT-MRVPVSSYSA-N 283.253 3.171 0 50 CGAA C[C@@H]1CCCN(c2ccnc(Br)c2)C1 44118668 UDYCDEOKSOFAFI-SECBINFHSA-N 255.159 3.080 0 50 CGAA O=C(c1cc[nH]c1)N1CCCC[C@@H]1CCc1cccc(O)c1 222447516 KZYQUQKWIOVOFJ-MRXNPFEDSA-N 298.386 3.348 0 50 CGAA COc1ccc2c(c1)OC[C@@H](Cc1ncccc1F)C2 91254791 VXTRQDRMEDWOON-LLVKDONJSA-N 273.307 3.023 0 50 CGAA COC(=O)C(C)(C)c1ccc(Br)cc1F 97756922 PQQPWIXGTPYTFR-UHFFFAOYSA-N 275.117 3.039 0 50 CGAA CCCO[C@H]1CCCN(CCCc2ccco2)C1 244691005 JAVHMOMVBKPNBG-HNNXBMFYSA-N 251.370 3.103 0 50 CGAA CCCO[C@@H]1CCCN(CCCc2ccco2)C1 244691006 JAVHMOMVBKPNBG-OAHLLOKOSA-N 251.370 3.103 0 50 CGAA CCn1ncc(C)c1NC(=O)C[C@H]1CCc2ccccc21 618441668 PYRUFLVKJGFOBN-CQSZACIVSA-N 283.375 3.270 0 50 CGAA CC[C@H](C)CCNC(=O)c1ccc(C(C)C)nc1O 822601577 WXCQNYHHCGEYES-NSHDSACASA-N 264.369 3.077 0 50 CGAA OCCCCCSc1cncc(Br)c1 757213126 OFIREEFTCDHECV-UHFFFAOYSA-N 276.199 3.099 0 50 CGAA Cc1cc(F)cc(CN2C[C@H](C(C)C)[C@@H](N(C)C)C2)c1 1565529986 HRAVJYDBOSRTCJ-SJORKVTESA-N 278.415 3.152 0 50 CGAA O=C(NCC1CC1)N1CC[C@H]1c1ccc(Cl)cc1 170644651 GKWQEJWEDNHEBI-ZDUSSCGKSA-N 264.756 3.206 0 50 CGAA COc1ccc(CNc2ncnc3ccccc23)cc1F 170607438 KOKFGQZCIMQLIC-UHFFFAOYSA-N 283.306 3.390 0 50 CGAA C[C@H](NC/C=C/c1ccccn1)[C@H](c1ccccc1)N(C)C 585117742 VKOHGPOPNOWCOS-JLICCYLKSA-N 295.430 3.376 0 50 CGAA CCC[C@@]1(COC)CCCN1C(=O)Nc1ccncc1C 194805415 LUNJDRBFKBTWMK-INIZCTEOSA-N 291.395 3.203 0 50 CGAA CCn1nccc1C(=O)Nc1ccccc1NC1CCC1 652789420 NOVWQMCNICADNX-UHFFFAOYSA-N 284.363 3.120 0 50 CGAA Cn1cc(CN(Cc2ccccc2)C2CCCC2)cn1 1506431745 XNGRYHKRZJWHOS-UHFFFAOYSA-N 269.392 3.365 0 50 CGAA CCc1ccccc1OCC(=O)NC1CCCCC1 131355 BATHUSPQCLDMPF-UHFFFAOYSA-N 261.365 3.077 0 50 CGAA CC(C)c1cnc(Cn2cnc(-c3ccncc3)c2)o1 1615058089 XLQSAAXQRIPHLW-UHFFFAOYSA-N 268.320 3.105 0 50 CGAA CCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 12405973 BQOAKKZCPFLXBY-UHFFFAOYSA-N 288.391 3.441 0 50 CGAA CC(C)c1ccc([C@H](C)NC(=O)[C@@H]2CCCO2)cc1 12382941 XROJQAUWBULDQX-WFASDCNBSA-N 261.365 3.166 0 50 CGAA CN(C)CCOc1cccc(Oc2ccccc2)c1 16247832 MIFKOTQKNQKXNI-UHFFFAOYSA-N 257.333 3.419 0 50 CGAA Cc1nc(N2CCc3ccccc32)[nH]c(=O)c1CCC(C)C 18266700 GGVGDRUBBKXXRI-UHFFFAOYSA-N 297.402 3.361 0 50 CGAA c1ccc(NCc2ccc(Sc3ncccn3)o2)nc1 19229439 JRGFUQPPXNJEOI-UHFFFAOYSA-N 284.344 3.228 0 50 CGAA CCCC[C@H](CC)CNC(=O)c1ccc2c(c1)OCO2 2754502 RQHUXZSLSWCCCS-LBPRGKRZSA-N 277.364 3.362 0 50 CGAA CCCn1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1 2873832 QNTVBPCHXNHXCT-UHFFFAOYSA-N 296.330 3.200 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1ccc(F)cc1 5965487 WLNFBRHSSMPRMD-LLVKDONJSA-N 289.306 3.240 0 50 CGAA O=C1C[C@H](c2ccc(-c3ccc4c(c3)CCC4=O)cc2)CN1 1875243245 YCMFLCVSAWIUIZ-INIZCTEOSA-N 291.350 3.086 0 50 CGAA Cc1cc(O)cc(C)c1-c1ccc([C@H]2CNC(=O)C2)cc1 1875247720 PFMHMAHIVGAFQO-OAHLLOKOSA-N 281.355 3.280 0 50 CGAA Fc1ccc(-c2cnn(Cc3cccnc3)c2)cc1 1250570563 OIBGGLKOKYADGL-UHFFFAOYSA-N 253.280 3.133 0 50 CGAA C=CC(=O)N1CCC[C@]2(CCCCc3ccccc32)C1 888098827 SMIKJPKRVGOIQE-GOSISDBHSA-N 269.388 3.459 0 50 CGAA COc1cc2ncnc(-c3ccccc3)c2cc1OC 406600 WEMBBRGPOSDSBG-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA Cc1ccsc1-c1nnc2sc(-c3ccncc3)nn12 12322161 PWIDDKPLUJQQBU-UHFFFAOYSA-N 299.384 3.285 0 50 CGAA CCC(F)(F)CSc1n[nH]c2nc3ccccc3n12 2325821272 AVFQZKHYPYYRAQ-UHFFFAOYSA-N 282.319 3.348 0 50 CGAA Cn1cc(-c2cccc(Cc3ccccc3)c2)cc(N)c1=O 2325821509 UQXIQYLTPNFUOJ-UHFFFAOYSA-N 290.366 3.225 0 50 CGAA c1ccc(C2=NN3COc4ccccc4[C@H]3C2)cc1 75818 XNKHGRGEZHOZNY-OAHLLOKOSA-N 250.301 3.188 0 50 CGAA COc1ccc(-c2noc(Cc3ccccc3)n2)cc1OC 91397 FOTRVLCQWOPQLU-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA OCCn1nc(-c2ccccc2)cc1-c1ccccc1 211868 AOFZRKYYWGXJES-UHFFFAOYSA-N 264.328 3.209 0 50 CGAA COC(=O)c1ccccc1NC(=O)Nc1ccccc1 249917 UBVFBSKFPOFJSB-UHFFFAOYSA-N 270.288 3.117 0 50 CGAA Cc1c(C=O)c2ccccc2n1CC(=O)N1CCCCCC1 313618 HKZSNPAFPAAQGM-UHFFFAOYSA-N 298.386 3.165 0 50 CGAA COc1ccc(NC(=O)c2cccc(C)c2)cc1OC 383602 ZKFZXZMREQBOBV-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA O=C(Nc1cccc2ccccc12)N[C@H]1CCCC[C@@H]1O 405884 OEDOKLAJPVFKSD-HOTGVXAUSA-N 284.359 3.265 0 50 CGAA CC(C)[C@@H](N)c1nnc(SCc2cccc(F)c2)o1 6701250 PNMRPWIFAKBUQW-LLVKDONJSA-N 281.356 3.157 0 50 CGAA CCOc1ccccc1NC(=O)Nc1ccccn1 6714117 VKMXXPIOECZNAH-UHFFFAOYSA-N 257.293 3.124 0 50 CGAA Cc1cc(N[C@H](C)C[S@@](C)=O)c2ccc(F)c(F)c2n1 225409847 VPCKIGHAHNEIJZ-GSDQLPOLSA-N 298.358 3.000 0 50 CGAA CC(C)(NC(=O)c1ccc2nccn2c1)c1cccs1 342270033 PUESFLDRAVDIOE-UHFFFAOYSA-N 285.372 3.061 0 50 CGAA Fc1cccc(-c2cccc(CN3CCOCC3)c2)c1 20110017 SSMMEYCEFYZOKD-UHFFFAOYSA-N 271.335 3.325 0 50 CGAA COc1ccc(C(c2ccc(OC)cc2)N(C)C)cc1 144803777 PUQHSURPFOSYBS-UHFFFAOYSA-N 271.360 3.355 0 50 CGAA CC1(C(=O)Nc2cccc(OCC(F)(F)F)c2)CC1 121690249 PLBKJJBBNANRTM-UHFFFAOYSA-N 273.254 3.366 0 50 CGAA Cc1noc2nc(C(C)C)cc(C(=O)NCCC(C)C)c12 36359202 XGHHBPWIEDPDTB-UHFFFAOYSA-N 289.379 3.431 0 50 CGAA c1ncc(OC2CCCCC2)nc1NCC[C@H]1CCOC1 329476474 UCFVRGKQBHVVIV-ZDUSSCGKSA-N 291.395 3.027 0 50 CGAA Clc1cc2c(nn1)-c1ccc(Br)cc1C2 127821173 YREIOOVKFSVXHQ-UHFFFAOYSA-N 281.540 3.464 0 50 CGAA Fc1ccccc1Cc1noc([C@@H]2CCCCO2)n1 71730428 RYVODZKBNUCITO-LBPRGKRZSA-N 262.284 3.041 0 50 CGAA O=C(c1ccnc(N[C@H]2CC[C@@H]3CCC[C@@H]32)c1)N1CCCC1 77503291 YNJROBHVLDKOQG-BPUTZDHNSA-N 299.418 3.308 0 50 CGAA CC(C)(C)OC(=O)NCC(C)(C)c1ccc(N)cc1 71787967 VAEAYMRALDLXDJ-UHFFFAOYSA-N 264.369 3.071 0 50 CGAA CC(C)[C@H](Nc1ccc2cc[nH]c2n1)c1nccn1C 72421563 VQYDALPTRSNWSR-ZDUSSCGKSA-N 269.352 3.106 0 50 CGAA O=C(O)CC[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1 71771998 IOYIDGISJXZUHN-HNNXBMFYSA-N 284.311 3.387 0 50 CGAA Cc1noc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)n1 221635143 BIZLMKVAJXQCAJ-UHFFFAOYSA-N 289.335 3.070 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)NCCc2ccccc2)no1 42300722 JIOFENDRRVIWOY-MRXNPFEDSA-N 299.374 3.072 0 50 CGAA CCNc1nccc(-c2c(C)nn(-c3ccccc3)c2C)n1 48308290 QFHWREMLYQVROQ-UHFFFAOYSA-N 293.374 3.378 0 50 CGAA CC(C)[C@@H]1COC(c2ccccc2Br)=N1 199854329 HVCLJUVMOVVZBS-NSHDSACASA-N 268.154 3.251 0 50 CGAA CC[C@@H](c1cccc(OC)c1)N(C)Cc1c[nH]cn1 289401116 LAUGPNVAUOJVRA-HNNXBMFYSA-N 259.353 3.001 0 50 CGAA FC(F)(F)c1nc2ccccn2c1-c1ccncc1 426536473 ONXPNGBIINCJHT-UHFFFAOYSA-N 263.222 3.415 0 50 CGAA Cn1nccc1CN(CCc1ccccc1)C1CCCC1 93285482 MADNBGIXFDHCCG-UHFFFAOYSA-N 283.419 3.407 0 50 CGAA COc1ccc(/C=C/CN(C)CC2(CO)CCCC2)cc1 97814972 ZLWPHCBDIZHYPR-AATRIKPKSA-N 289.419 3.193 0 50 CGAA C[C@@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(CO)[C@H](C)[C@H]32 244787956 QGYCBFBDEJEBLL-ZFPNSWABSA-N 288.387 3.180 0 50 CGAA biogenic C(=C/c1cccc2cccnc12)\c1nnc([C@H]2CCOC2)o1 299743696 OVRPUNVRPUFGSG-UZYOAWRESA-N 293.326 3.292 0 50 CGAA Cc1nnc(CN2CC[C@H](c3ccccc3Cl)C2)s1 299763811 DJVBCGIZIGTYHO-NSHDSACASA-N 293.823 3.489 0 50 CGAA Cc1cc(O)cc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)n1 299777920 NYIDCYDMRQHCFL-ZDUSSCGKSA-N 290.407 3.384 0 50 CGAA COCCCCCC(=O)NCc1ccc2ncccc2c1 299789204 UDTYFNYSKXOMLY-UHFFFAOYSA-N 286.375 3.058 0 50 CGAA Cc1nc2c([nH]1)CN(CCOc1ccccc1C(C)C)CC2 670444684 VKQNXFKNISYPRC-UHFFFAOYSA-N 299.418 3.279 0 50 CGAA C[C@H](O)[C@@H]1CCCN([C@@H]2CCC[C@H]2c2ccccc2)C1 685939757 KCGWWFAOCNXXLC-XOYOTBSWSA-N 273.420 3.416 0 50 CGAA C[C@H](CN(C)C1CCS(=O)CC1)c1cccc(Cl)c1 170603039 XXXIFMWHXAEAGL-CMQUCMFRSA-N 299.867 3.286 0 50 CGAA O=C(Cc1cccs1)NCCCCc1ccccc1 2872504 CMLWVUMCXZBTRG-UHFFFAOYSA-N 273.401 3.430 0 50 CGAA COc1cc(C)cnc1C(=O)N1CCc2cc(C)c(C)cc21 606443520 BBBZACWNAFLEMP-UHFFFAOYSA-N 296.370 3.218 0 50 CGAA Cc1ccc(O)c(NC(=O)CSc2ccc(O)cc2)c1 131029053 LZCLTZGDLKEIPK-UHFFFAOYSA-N 289.356 3.137 0 50 CGAA COc1cccc(CNC(=O)Nc2cccc(C)c2)c1 9875791 AMVYHMKHSJCXGQ-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA C=CC(=O)N(Cc1cnsc1C)c1ccc(F)cc1F 1875388049 LEFMXEYSHVEJIS-UHFFFAOYSA-N 294.326 3.449 0 50 CGAA CC(C)c1nn(C)cc1-c1ccc2cc(O)ccc2n1 1875304050 XZIMCCMYXCDPGN-UHFFFAOYSA-N 267.332 3.464 0 50 CGAA CC(C)(Cc1ccccc1)C(=O)Nc1ccc(CO)cc1O 1776003736 GIFHNJKTXNMZDU-UHFFFAOYSA-N 299.370 3.092 0 50 CGAA CC(C)n1cncc1CN1C[C@H]2C3CCC(CC3)[C@H]2C1 72145844 CBAIGSQOZZTHSU-KZNFOHLHSA-N 273.424 3.332 0 50 CGAA CCCc1ccc(C(=O)N[C@@H]2CCC[C@H](C(=O)O)C2)cc1 2325726621 CRHUPECFGWKZRJ-LSDHHAIUSA-N 289.375 3.012 0 50 CGAA Cc1[nH]nc(C(F)(F)F)c1-c1cc(C2CC2)nn1C 2325802131 JUXCNUCISSBZQJ-UHFFFAOYSA-N 270.258 3.015 0 50 CGAA O=C(O)Cc1c[nH]c2ccc(-c3ccccc3)cc12 26506187 ACCCWYHBDGKDKN-UHFFFAOYSA-N 251.285 3.462 0 50 CGAA O=Cc1cn(-c2ccccc2)nc1-c1cccs1 86649 HVDFEBGVPKLCCY-UHFFFAOYSA-N 254.314 3.413 0 50 CGAA CC[C@@H](C)Sc1nc2ccccc2n1CC(=O)O 99391 YFFIHFOMCACBDP-SECBINFHSA-N 264.350 3.012 0 50 CGAA CC1(C)C[C@@](CCN)(c2ccc(F)cc2)CCO1 206875 LHTXAUZHTWDXMN-HNNXBMFYSA-N 251.345 3.001 0 50 CGAA Cc1cccc(CN2CCN(c3ccc(F)cc3)CC2)c1 237136 YAYHXGAKFUGZQS-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA Cc1ccc([C@H](C)NC(=O)Cc2ccccc2)cc1 295669 ZRFXFFHRXWLGJB-AWEZNQCLSA-N 253.345 3.415 0 50 CGAA CCCN(CCC)C(=O)C1(c2ccccc2)CCOCC1 313225 JQPNAAQJLYFBJA-UHFFFAOYSA-N 289.419 3.383 0 50 CGAA COC(=O)c1ccc(O[C@H](C)C(=O)c2ccc(C)cc2)cc1 474634 DSDWMACASURKEW-CYBMUJFWSA-N 298.338 3.432 0 50 CGAA COCCNCCCSc1ccc(Cl)cc1 3001264 FOAHOELHGDXEBM-UHFFFAOYSA-N 259.802 3.058 0 50 CGAA COc1c(C(=O)O)cc2ccccc2c1Br 3124974 NGGAKJLGWWORCT-UHFFFAOYSA-N 281.105 3.309 0 50 CGAA Cc1nc(N2CCC[C@H](C)C2)ccc1Br 223872081 XQXDZTNWYGGULU-VIFPVBQESA-N 269.186 3.389 0 50 CGAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 100730453 GPHIXBZLYFTBBU-AOOOYVTPSA-N 296.153 3.449 0 50 CGAA NC(=O)c1cccnc1-c1csc2ccccc12 20149118 OZSYNSCGSTTZNV-UHFFFAOYSA-N 254.314 3.062 0 50 CGAA COc1ccc(-c2ccc(OC)cc2OC)c(OC)c1 1686647 NMMDKMRTHCDPPA-UHFFFAOYSA-N 274.316 3.388 0 50 CGAA biogenic O=C(Cc1c[nH]c2ncccc12)N1CCC[C@H]1c1ccco1 120701114 NMDFAGUIKXYVGX-AWEZNQCLSA-N 295.342 3.062 0 50 CGAA CCOC(=O)[C@H](C)C(O)(c1ccccc1)c1ccccc1 3845722 NDMGXGFCUBFVEN-AWEZNQCLSA-N 284.355 3.122 0 50 CGAA biogenic COC(=O)c1ccccc1CSC1=N[C@H](C)CS1 253417596 ASVBLYUEOQXEGN-SECBINFHSA-N 281.402 3.198 0 50 CGAA Cc1cccc(-c2ccc(CN3CCOCC3)cn2)c1F 216309528 KZZJYPKCLZRLTP-UHFFFAOYSA-N 286.350 3.028 0 50 CGAA C[C@@H](COc1ccccc1)OC(=O)c1ccccc1 71771012 OIMIYRWCZKETDS-ZDUSSCGKSA-N 256.301 3.311 0 50 CGAA COCCC[C@@H]1CCCCN1C(=O)Cc1ccccc1 77456376 VEWNEEFZBVGWMP-INIZCTEOSA-N 275.392 3.037 0 50 CGAA Cc1ccc(C(=O)[C@H](C)NCc2ccccc2)cc1 41608284 KWHZRPBDEAQYDE-AWEZNQCLSA-N 253.345 3.356 0 50 CGAA in-vitro COc1cc(C)c2nc(Br)sc2c1 44601834 OWWHABGGUOKGSO-UHFFFAOYSA-N 258.140 3.376 0 50 CGAA COc1cccc(OC)c1-c1nnc(C(C)C)s1 426420830 UTKXXPSZHXOQNZ-UHFFFAOYSA-N 264.350 3.346 0 50 CGAA O=C(NC[C@H]1CCOC1)Nc1ccc(Cl)c(Cl)c1 42309580 ATTPDKJJRRKLKE-MRVPVSSYSA-N 289.162 3.151 0 50 CGAA Nc1cc(-c2ccc(Oc3ccccc3)cc2)nc(N)n1 236398778 VZVVRGQCNGESSF-UHFFFAOYSA-N 278.315 3.100 0 50 CGAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2nccn2C)C1 91305198 ZJTVDLFQGHDKRN-KRWDZBQOSA-N 289.423 3.295 0 50 CGAA O=C(O)[C@@]1(CC2CC2)CCCN(Cc2ccsc2)C1 91849015 BSEMIJAHERNNKW-OAHLLOKOSA-N 279.405 3.215 0 50 CGAA CCc1ccc(CN2CCC[C@H](c3ncc[nH]3)C2)s1 536649116 BKJODGWJLAIIOT-LBPRGKRZSA-N 275.421 3.413 0 50 CGAA C[C@@H](c1ncnn1C1Cc2ccccc2C1)n1cccc1 822280172 KWUPFPZNNSKUIY-ZDUSSCGKSA-N 278.359 3.029 0 50 CGAA CN(Cc1ccc(Cn2cccn2)cc1)Cc1cscn1 584899144 PVINHLMTMFMVFW-UHFFFAOYSA-N 298.415 3.020 0 50 CGAA COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2)cc1 951723511 ZZLMODNXAWXTBC-LBPRGKRZSA-N 284.311 3.123 0 50 CGAA CCS[C@@H]1CCCC[C@H]1NCc1c(C)noc1C 190043985 UNSVCDYBOCCCOE-ZIAGYGMSSA-N 268.426 3.445 0 50 CGAA Cn1c(CNc2ncn(C(C)(C)C)n2)cc2ccccc21 656771450 UBIZYCYQPPZCST-UHFFFAOYSA-N 283.379 3.137 0 50 CGAA CC[C@@H]1CCC[C@H](C)N1C(=O)Cc1ccc(C(=O)O)cc1 659233108 VCAWHVYXMKRDJH-SWLSCSKDSA-N 289.375 3.107 0 50 CGAA COC(=O)c1sccc1NC(=O)c1csc(C)c1 1054502 BUIZWUHTUPUZCX-UHFFFAOYSA-N 281.358 3.157 0 50 CGAA Brc1ccc(Br)c2nsnc12 330012 FEOWHLLJXAECMU-UHFFFAOYSA-N 293.971 3.216 0 50 CGAA in-vitro COc1ccccc1CCNC(=O)c1csc(C)c1 1053343 PYYMPHFZHPEJHI-UHFFFAOYSA-N 275.373 3.038 0 50 CGAA COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC 434329 ZCDXWESXJDOOTP-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA CC(C)c1ccc(C(=O)NC(=S)Nc2cccnc2)cc1 450535 XXNRJPAKYDSPSU-UHFFFAOYSA-N 299.399 3.332 0 50 CGAA COc1ccccc1CNC(=O)COc1cc(C)ccc1C 859204 XOICGUKCMXGKQG-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA Cc1cnc(N)c(-c2cc(Cl)c(O)cc2F)c1 1772706347 ROIAEYJFEOTIPX-UHFFFAOYSA-N 252.676 3.137 0 50 CGAA CC(C)C[C@H](O)c1ccc2c(c1)CN(CC1CC1)CCO2 11999427 RHBHIIKAXYNEJR-KRWDZBQOSA-N 289.419 3.371 0 50 CGAA COc1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21 19688760 MUMKUSWYWKUMKC-KRWDZBQOSA-N 278.355 3.412 0 50 CGAA biogenic Cc1cc2ncn(C(=O)c3ccccc3)c2cc1C 1434082 DHAQHTRQAPZNJW-UHFFFAOYSA-N 250.301 3.342 0 50 CGAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1C 4310095 RUYVXGNIPBCKOM-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA O=C(c1ccccc1)c1c[nH]cc1C(=O)c1ccccc1 2519510 MKFGZRPIOFJLSQ-UHFFFAOYSA-N 275.307 3.477 0 50 CGAA O=C(NCc1ccc(F)cc1)Nc1cccc(F)c1 6730856 FBACGBZJJPSSNO-UHFFFAOYSA-N 262.259 3.287 0 50 CGAA Cc1nn(-c2ccccc2)c(O)c1C1=NCCCCC1 5955647 IOCPZHJXIOQCAV-UHFFFAOYSA-N 269.348 3.249 0 50 CGAA O[C@@H]1CCc2ccc(cc2)CCc2ccc(cc2)C1 4530694 KACDWIVWNBSLIX-GOSISDBHSA-N 252.357 3.321 0 50 CGAA Cc1cc2cccc(C(=O)N3C[C@@H]4CCC[C@@H]43)c2o1 1857681468 KPRBABBJELKPEL-JSGCOSHPSA-N 255.317 3.366 0 50 CGAA COc1cc(C=O)ccc1OCCOc1ccc(F)cc1 2984050 JRAFMMFVKFGTLR-UHFFFAOYSA-N 290.290 3.105 0 50 CGAA O=c1cc(CCc2ccccc2)oc2ccc(O)cc12 12353749 QIYUDFMVCDXKBQ-UHFFFAOYSA-N 266.296 3.284 0 50 CGAA biogenic,in-vitro Cc1cnccc1-c1ccc(NC(=O)C(C)(C)C)nc1 904757015 CYBPOKWTYVXTAB-UHFFFAOYSA-N 269.348 3.437 0 50 CGAA C[C@H](NC(=O)N1CC[C@H]2C[C@H]2C1)c1ccc2ccn(C)c2c1 1875304597 OUIQYYQIPOKBOM-RCBQFDQVSA-N 297.402 3.291 0 50 CGAA CC[C@H](C)[C@@H](C(=O)N(C)Cc1ccno1)c1ccccc1 1875347539 PBDXRODESGZOGS-XJKSGUPXSA-N 286.375 3.463 0 50 CGAA c1ccc(CCCN2CCC[C@H](N3CCCC3)C2)cc1 19595426 GRRWYYDCSBCBKJ-SFHVURJKSA-N 272.436 3.179 0 50 CGAA CCOC(=O)C(F)(F)c1cccc(Cl)c1F 40456606 LCEUDNYLGVZEHQ-UHFFFAOYSA-N 252.619 3.134 0 50 CGAA in-vitro CC(C)(CC(=O)O)CC(=O)N1CCCCc2ccccc21 6668482 JJRXSJFAOPYJOK-UHFFFAOYSA-N 289.375 3.247 0 50 CGAA O[C@H]1C[C@@H]2CN(Cc3cccc(Cl)c3Cl)C[C@@H]2C1 1857687560 YNNZWQASXHTFGD-GDNZZTSVSA-N 286.202 3.196 0 50 CGAA c1ccc(-n2ccc(CN[C@@H]3C[C@H]4CCC[C@@H]43)n2)cc1 897955947 ZIZPONZFVBZHDK-XOKHGSTOSA-N 267.376 3.151 0 50 CGAA COCCCN[C@H](C)c1ccc(-c2ccncc2)cc1 151657483 JENPSJZXTFMSHY-CQSZACIVSA-N 270.376 3.436 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 98345 XMIMHZQWVURPHM-NWDGAFQWSA-N 293.750 3.254 0 50 CGAA CC(C)(c1ccccc1)c1ccc(OCC(=O)O)cc1 136930 FHCJMUZSWRNFNA-UHFFFAOYSA-N 270.328 3.476 0 50 CGAA Cc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1 309403 FFVAHVHZSARXKQ-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccccc2)c(C)c1 362272 RTBFYJRNIKZUDO-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 362427 WRAUKNKPMAZMSY-ZDUSSCGKSA-N 255.317 3.401 0 50 CGAA CCC(=O)NC(=S)Nc1ccc(Cl)cc1Cl 455879 QGXXSOVKGCNUEU-UHFFFAOYSA-N 277.176 3.216 0 50 CGAA O=C1S[C@@H](Nc2ccccc2)C(=O)N1c1ccccc1 1199650 MCGAMZZHXQZYHB-CYBMUJFWSA-N 284.340 3.325 0 50 CGAA Cc1nc(Cl)cc(-c2cncc(Br)c2)n1 1504152 INTJHWUDFZMJER-UHFFFAOYSA-N 284.544 3.263 0 50 CGAA O=C(c1cccnc1F)N1CCC(c2ccccc2)CC1 225748100 XYIBMBGFLXHLTL-UHFFFAOYSA-N 284.334 3.241 0 50 CGAA CCCC(=O)C1C(=O)CC(C[C@@H](C)SCC)CC1=O 101470957 CNIMVLCIILGGIX-RWWNRMGGSA-N 284.421 3.052 0 50 CGAA CNc1nc(C)c(-c2ccc(OC)c(OC)c2)s1 58002519 GWDWRTBAYQTBKJ-UHFFFAOYSA-N 264.350 3.177 0 50 CGAA Cc1cc(N)cc(Br)c1Br 67796580 PNZYWDDCNHZYIB-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl 118720212 SBDWTBISUBYOMI-UHFFFAOYSA-N 262.675 3.494 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)NCc2ccc(F)cc2)cc1 1002657 NWGKROPIFYSCJY-CYBMUJFWSA-N 287.334 3.218 0 50 CGAA Cc1cc(C(F)(F)F)n(-c2ncccc2Cl)n1 38537369 ZOXBRSXKCLFROC-UHFFFAOYSA-N 261.634 3.248 0 50 CGAA in-vitro CC(C)n1cc(CN(C)C(=O)[C@H]2CCc3ccccc32)cn1 216016530 VHAZOLQCBLWYNN-KRWDZBQOSA-N 297.402 3.152 0 50 CGAA CC1(C)[C@H]2CCC(=O)[C@H]1C[C@@H]1C(=O)CCC[C@@]1(C)C(=O)C2 71786902 KKSVURCHXKTDOU-NVAPZFDKSA-N 290.403 3.346 0 50 CGAA Cc1c([C@H](C)NCCC2OCCO2)oc2ccccc12 126880307 YXFXKVCNTPHEDF-LBPRGKRZSA-N 275.348 3.155 0 50 CGAA c1ccc2c(c1)C[C@H]2c1csc(=NC2CCC2)[nH]1 450972465 QUJCXMFEXUHOQB-CYBMUJFWSA-N 256.374 3.217 0 50 CGAA CN(Cc1nnc[nH]1)C1c2ccccc2-c2ccccc21 174822049 ZSIMZMXIJBOBQR-UHFFFAOYSA-N 276.343 3.007 0 50 CGAA COCC(=O)Nc1ccc2c(c1)C(C)(C)CC2(C)C 340369555 IPCUWQMGHZFAOE-UHFFFAOYSA-N 261.365 3.230 0 50 CGAA CCc1ccc(C(=O)N(C)Cc2nc3cccc(C)c3[nH]2)[nH]1 223674532 WQQZGESFVKWOFP-UHFFFAOYSA-N 296.374 3.034 0 50 CGAA Cc1[nH]ccc1C(=O)N1CCc2c(Cl)cccc2C1 176898150 MVVWKEKZVXDSPM-UHFFFAOYSA-N 274.751 3.175 0 50 CGAA COc1cccc([C@H]2CCN2C(=O)c2ccnn2C(C)C)c1 426373575 GCVNGMAITYFCQT-OAHLLOKOSA-N 299.374 3.060 0 50 CGAA CN(C)C(=O)c1cccnc1/C=C/C1CCCCC1 97785272 AWOAXMGPTSMUIK-ZHACJKMWSA-N 258.365 3.377 0 50 CGAA CCN1CCC(c2ccccc2)=C(C(=O)OC(C)C)C1 95918271 FCTMGLOGMBJLOC-UHFFFAOYSA-N 273.376 3.117 0 50 CGAA CSCCCNC(=O)Nc1ccc(C)c2ncccc12 96165210 RWGHUMRVFMTXOB-UHFFFAOYSA-N 289.404 3.418 0 50 CGAA Cc1cccnc1CN1C[C@](C)(c2ccccc2)CCC1=O 91997919 UZDOSUPDJIFTSC-LJQANCHMSA-N 294.398 3.470 0 50 CGAA CCCN1C[C@@H]2CC[C@H]1CN(C(=O)Nc1ccccc1)C2 1073297240 SAXFQEZOSCSOSZ-HOCLYGCPSA-N 287.407 3.025 0 50 CGAA Cc1cc(C(=O)N2CC[C@H](O)CC(C)(C)C2)ccc1Cl 296839053 GYOHOLJLEKUZMR-ZDUSSCGKSA-N 295.810 3.272 0 50 CGAA CNC(=S)Nc1ccc(C(C)C)cc1Br 575442392 INTFFKWCOHJTSA-UHFFFAOYSA-N 287.226 3.489 0 50 CGAA CC(C)(C)N1CC[C@H](CNc2nncc3ccccc23)C1 821740599 VQLVZJMCNNPAEZ-CYBMUJFWSA-N 284.407 3.162 0 50 CGAA Fc1c(Br)ccc2c(Cl)ncnc12 575594747 SBXSLMOKYJUWJZ-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA CCCC[C@H](NC(=O)c1ccc[nH]1)c1cccnc1 822830899 JBVKMKAOOXVKHE-ZDUSSCGKSA-N 257.337 3.071 0 50 CGAA CCc1csc(CNC(=O)[C@H]2CCc3ccccc32)n1 670438490 HSDGWJZSIZKWKY-AWEZNQCLSA-N 286.400 3.052 0 50 CGAA CCN(C)C[C@@H]1CCN(CCSC2CCCCC2)C1 240540903 GQDCJAMDGIUEGF-HNNXBMFYSA-N 284.513 3.326 0 50 CGAA Oc1cc(-c2cc(F)ccc2OC[C@H]2CCCO2)ccn1 1335292833 WESQQNQPRRJQFV-CYBMUJFWSA-N 289.306 3.151 0 50 CGAA CC[C@@H](C)NC(=O)COc1cccc(-c2ccncc2)c1 408525142 MSZGLKBLBWIWED-CYBMUJFWSA-N 284.359 3.042 0 50 CGAA CCc1ccc2occ(C(=O)N3CC4(CCOCC4)C3)c2c1 408517729 QWNAVCAJTIAAIY-UHFFFAOYSA-N 299.370 3.248 0 50 CGAA O=C(O)C[C@H]1CCCCN1C(=O)c1ccc(C(F)F)cc1 739636819 OMRHIXNCOMXYDW-GFCCVEGCSA-N 297.301 3.094 0 50 CGAA O=C(c1cc2ccccc2s1)N1CCC[C@@H]1C1(O)CC1 1772809130 NAQFEBAVQSXMDO-CQSZACIVSA-N 287.384 3.031 0 50 CGAA O=C(N[C@@H]1CC[C@H]2C[C@@H]21)c1c(F)cccc1Br 1875252420 ZLLURJRMNQJIPT-DKCNOQQISA-N 298.155 3.117 0 50 CGAA CN(Cc1cncn1C1CCCCC1)CC(F)(F)F 1506406673 NSZINXFUTHUDKH-UHFFFAOYSA-N 275.318 3.382 0 50 CGAA O=C1CC[C@@H](N2CCC3(CCCC3)C2)CCN1CC1CC1 1506398998 VKLUDNPRJYVMOO-MRXNPFEDSA-N 290.451 3.044 0 50 CGAA Cc1cccc(CN(c2ccccc2C)S(C)(=O)=O)c1 571798 JOFLDUWEDUIVEF-UHFFFAOYSA-N 289.400 3.270 0 50 CGAA CN(C)[C@@H]1CCC[C@H]1Nc1nccc2ccccc12 1506422355 QNQGMKXEIPRBDN-HUUCEWRRSA-N 255.365 3.129 0 50 CGAA CCOc1c(OC)ccc2c3c(c(=O)oc12)CCCC3 615046 SYKPRWATISQZRI-UHFFFAOYSA-N 274.316 3.079 0 50 CGAA CC1(C)C(=O)C2(CCCC2)C(=O)O[C@H]1c1ccco1 616140 TYENMNXJLRIOAZ-NSHDSACASA-N 262.305 3.033 0 50 CGAA CCn1ncc(NC(=O)c2ccc(Cl)cc2F)c1C 1529196532 BGSCOSCTXFUGKM-UHFFFAOYSA-N 281.718 3.256 0 50 CGAA Fc1cccc(CNc2nc(CCC(F)(F)F)no2)c1 1615586310 MOQUPOZSILRKKM-UHFFFAOYSA-N 289.232 3.316 0 50 CGAA Fc1ccc(CN2CCC[C@]3(CCc4c[nH]nc43)C2)cc1 1800411749 NFZSAWMEBZPZGL-KRWDZBQOSA-N 285.366 3.029 0 50 CGAA Cc1ccc2sc(N3CCC(CO)CC3)nc2c1C 631061662 ZELDAAQITHSUTJ-UHFFFAOYSA-N 276.405 3.122 0 50 CGAA O=C(O)c1cc2ccc(Br)cc2s1 8700423 CKBBSFOOIOHLPC-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](C2CCCCC2)[C@@H]1C(=O)O 141114489 BMRSNFIPEDVKTG-CHWSQXEVSA-N 297.395 3.277 0 50 CGAA CC(C)(C)CC(C)(C)NS(=O)(=O)Cc1ccccc1 5027875 JBSYAWIJKCXFGR-UHFFFAOYSA-N 283.437 3.321 0 50 CGAA CC(C)c1nc2ccc(-n3ccnc3-c3ncc[nH]3)cc2[nH]1 1772812404 IFNRSXFVEFLOQG-UHFFFAOYSA-N 292.346 3.262 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2C(C)=O)cc1 5495827 WHYBHFRCALKVMS-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA Cc1cccc(C[C@@H]2SC(Nc3ccccn3)=NC2=O)c1 13425364 WWUGFEQZEJQMEN-ZDUSSCGKSA-N 297.383 3.043 0 50 CGAA COc1ccc(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)c(OC)c1 16551877 HHTUZBDEZZKDFD-TXEJJXNPSA-N 292.379 3.214 0 50 CGAA C[C@]1(NC(=O)c2ccn3cncc3c2)CCCCC1(F)F 1875308478 IDPKBFCNEIVYDL-AWEZNQCLSA-N 293.317 3.032 0 50 CGAA Clc1cccc(CN[C@@H]2COc3ccccc3C2)c1 23542441 XCCOKWREMIGIOM-HNNXBMFYSA-N 273.763 3.433 0 50 CGAA CCc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O 80823 DHNVBODAHSONDJ-UHFFFAOYSA-N 268.316 3.158 0 50 CGAA CCC(=O)O[C@@](CC)(c1ccccc1)[C@H]1CCN(C)C1 5497949 GVNNTSYXCWHSKN-RDJZCZTQSA-N 275.392 3.197 0 50 CGAA COC(=O)C12CC(c3ccc(C(F)(F)F)cc3)(C1)C2 606301614 PSHFNAYZZNWMGH-UHFFFAOYSA-N 270.250 3.300 0 50 CGAA CCOC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1 187776 RYFPQKFJVJZLOX-UHFFFAOYSA-N 285.299 3.474 0 50 CGAA COc1ccc(C2=[N+]([O-])C(C)(C)C(c3ccccc3)=N2)cc1 191939 LRFMBRZIJKUNLT-UHFFFAOYSA-N 294.354 3.234 0 50 CGAA CCCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21 200996 QLWIZYUHNYMTAR-UHFFFAOYSA-N 287.407 3.151 0 50 CGAA COC(=O)c1cc(-c2ccc(N)cc2)nc2ccccc12 211212 SLJVLRVWOJQKEM-UHFFFAOYSA-N 278.311 3.271 0 50 CGAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)s2)C1 264712 SAKKOTOAOCZQCM-IUCAKERBSA-N 293.841 3.068 0 50 CGAA CC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 375290 NPEUXWLNCGKRJP-UHFFFAOYSA-N 260.337 3.343 0 50 CGAA O=C(COc1ccccc1Cl)N1CCCCCC1 455343 JEWKSCXDNOMTDQ-UHFFFAOYSA-N 267.756 3.121 0 50 CGAA Cc1nc(N[C@H](C)c2nc3ccccc3[nH]2)nc(C)c1C 2356150067 JXWFYPPJXZCUQK-GFCCVEGCSA-N 281.363 3.451 0 50 CGAA CCc1c(C)sc(N)c1C(=O)Nc1ccccc1 6604100 OKTWBXDIDCDOCT-UHFFFAOYSA-N 260.362 3.453 0 50 CGAA Cc1nnc(SCC(=O)Nc2ccc3ccccc3c2)o1 6697635 JTDHEFMJHYILME-UHFFFAOYSA-N 299.355 3.262 0 50 CGAA Cc1nc2ccccc2n1Cc1nc2ccccc2[nH]1 6702703 LUWYIVFCZASTHJ-UHFFFAOYSA-N 262.316 3.269 0 50 CGAA O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)c1ccccc1 10296683 HVEZUBZXAILUCK-KRWDZBQOSA-N 297.354 3.497 0 50 CGAA Cc1ccc(C(=O)Nc2ncnc3oc(C)c(C)c23)c(C)n1 225398451 FZTMFDCYANHBAO-UHFFFAOYSA-N 296.330 3.104 0 50 CGAA CC[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1 226444216 UOUHTVKTOYPFSM-YPMHNXCESA-N 267.756 3.198 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101991422 ONKJVHGWWXNLEC-BQUFFADESA-N 276.380 3.100 0 50 CGAA COc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2 100879727 QETBUEAWBCRBJW-UHFFFAOYSA-N 266.300 3.158 0 50 CGAA C=CC(=O)Nc1ccccc1OCc1ccccc1 309801913 KCEFZULJOMWGKZ-UHFFFAOYSA-N 253.301 3.390 0 50 CGAA CCC[C@H](C)NC(=O)c1ccc(Br)cc1 405212 TYIWZWIUYVNNOL-VIFPVBQESA-N 270.170 3.368 0 50 CGAA COC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1 1393840 WMNAUDIZVVPCMT-UHFFFAOYSA-N 272.329 3.088 0 50 CGAA CCc1nc(C)sc1CN1CC(c2cccnc2)C1 71764584 IGOZBHGUDQRMEN-UHFFFAOYSA-N 273.405 3.008 0 50 CGAA CN(C/C=C/c1ccccc1)Cc1n[nH]c2c1CCCC2 216121652 CEJZMLHQRICOGF-JXMROGBWSA-N 281.403 3.434 0 50 CGAA CCCC[C@H]1CCCN1Cc1cccc(OCCO)c1 215354029 OAZPVMGMMPHZGH-INIZCTEOSA-N 277.408 3.212 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@]2(C)O)co1 284830729 CLAJUEUZZCNPSH-INMHGKMJSA-N 291.391 3.134 0 50 CGAA OC[C@@]1(F)CCN(Cc2ccc(-c3ccsc3)cc2)C1 338629560 ZFGKFGDUNSEFRZ-MRXNPFEDSA-N 291.391 3.321 0 50 CGAA COc1cc(NC(=O)Nc2ccc(C)cn2)cc(OC)c1 184256744 MJBPZZHUKZMFIT-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA CC[C@H](C)[C@@H](C)C(=O)NCc1ccccc1-n1ccnc1 183373315 QWKOGTPUQLNCBC-UONOGXRCSA-N 285.391 3.171 0 50 CGAA CC[C@H](NC(=O)c1c(C)cccc1OC)c1ccncc1 822662177 VSAVDTIVUHYSQH-AWEZNQCLSA-N 284.359 3.280 0 50 CGAA CN1CCCCC[C@@H]1C(=O)NC1(C)CCCCCC1 952871993 GEHCVUOZTACYPA-CQSZACIVSA-N 266.429 3.090 0 50 CGAA Cn1nc(C2CC2)c2ccc(Br)cc21 74934351 AOHMWGQFUZQXIN-UHFFFAOYSA-N 251.127 3.213 0 50 CGAA in-vitro CC[C@H](C)Oc1cc(-c2nc([C@@H]3CCCO3)no2)ccn1 274050296 DARKGNNMUNGZIR-JQWIXIFHSA-N 289.335 3.160 0 50 CGAA Cc1cnccc1CCN[C@H]1CS[C@@H](C(C)C)C1 277060901 DHLAFZIBDADHFN-HUUCEWRRSA-N 264.438 3.052 0 50 CGAA Cc1ccc(C)c(C(=O)Nc2cc(C(=O)O)cs2)c1 191356453 IMYVFMAIFBXHMX-UHFFFAOYSA-N 275.329 3.315 0 50 CGAA COc1cccc2c(N[C@H](CCO)c3ccco3)ccnc12 193489536 SCNMPASJGRQZOQ-CQSZACIVSA-N 298.342 3.372 0 50 CGAA COc1cccc2c1CN(C(=O)C(C1CC1)C1CC1)CC2 653980334 ICCHGADUCCHKCW-UHFFFAOYSA-N 285.387 3.016 0 50 CGAA COCC1(CN[C@@H](C)CN2CCCCCC2)CCCC1 1506405480 JMORXFIBUXXMBO-INIZCTEOSA-N 282.472 3.047 0 50 CGAA Oc1nc2cccc(-c3ccc(C(F)(F)F)cn3)c2[nH]1 1875245675 LEWRCOKSFMWNQW-UHFFFAOYSA-N 279.221 3.349 0 50 CGAA Cc1ccc(O)c(NC(=O)COc2cc(C)ccc2C)c1 619771 STLMRZYEXUSEDC-UHFFFAOYSA-N 285.343 3.335 0 50 CGAA O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C(F)(F)F 222592079 ITXJKPFWCVBOEY-UHFFFAOYSA-N 287.115 3.359 0 50 CGAA CC[C@H](C)NCCOCCOc1cc(C)cc(C)c1C 2822296 FSVXUECLDXXNJE-HNNXBMFYSA-N 279.424 3.395 0 50 CGAA Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12 140715652 CZQCRNRCCQSJHD-UHFFFAOYSA-N 259.259 3.014 0 50 CGAA CCC[C@@H](N[C@@H](C)c1nccn1C)c1ccccn1 678768625 DSFGMZCVOBJYGN-GXTWGEPZSA-N 258.369 3.007 0 50 CGAA Cc1ccc(C)c([C@H]2NC(=O)c3ccccc3N2)c1 410188 YJPGBNWVIDVAHH-OAHLLOKOSA-N 252.317 3.158 0 50 CGAA in-vitro COc1ccc(NC(=O)CCc2ccccc2)c(OC)c1 438710 SWFBOCGHASMCEL-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA CC[C@@]12C[C@H]1CN(C(=O)c1c[nH]nc1-c1cccc(F)c1)C2 1772818446 FJNUUKGDOMTMDX-SJCJKPOMSA-N 299.349 3.088 0 50 CGAA c1c(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)n[nH]c1C1CC1 1775983577 ZVAHWQVDXMZGCO-WPMGSTCASA-N 295.390 3.394 0 50 CGAA CN(C)Cc1c(C(=O)Nc2ccccc2)[nH]c2ccccc12 5342283 XXNHZPUOMCTBJS-UHFFFAOYSA-N 293.370 3.482 0 50 CGAA O=C(O)c1cc2cc(Cl)cc(Br)c2[nH]1 12404828 GYDTYDQJHCQVAW-UHFFFAOYSA-N 274.501 3.282 0 50 CGAA C[C@@H]1CCc2c(C(=O)NCc3cccnc3)csc2C1 13139852 YJFXQDAXABGSLD-LLVKDONJSA-N 286.400 3.198 0 50 CGAA O=C(O)c1sc2ccccc2c1Br 12955569 UDLGTTKXEYIEMM-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA C[C@H]1CN(C(C)(C)C)[C@H](C)C[C@]1(O)c1ccccc1 16310731 WAYZJBMQUCOOHW-JJRVBVJISA-N 261.409 3.403 0 50 CGAA C[C@H]1CN(C/C(Cl)=C/c2ccccc2)C[C@@H](C)O1 16662991 SNDSBYQCFVMZDE-MBUXQOJLSA-N 265.784 3.376 0 50 CGAA CCc1ccc(OCCCCCN2CCOCC2)cc1 19720317 CZXYNIYVRSDABG-UHFFFAOYSA-N 277.408 3.130 0 50 CGAA COC(=O)c1sc2cccc(Br)c2c1N 169810903 QLZIMOTXTFBGFQ-UHFFFAOYSA-N 286.150 3.033 0 50 CGAA Cc1ccccc1-c1noc([C@@H](C)NC(=O)C(C)(C)C)n1 4998370 XBVZJEDYZWNCSU-LLVKDONJSA-N 287.363 3.268 0 50 CGAA O=C1C[C@H](c2cccs2)Cc2nc(NC3CC3)ncc21 1459830 KCBGVKKFKZHMEQ-SECBINFHSA-N 285.372 3.025 0 50 CGAA COc1ccccc1CNC(=O)[C@H](C)Oc1cccc(C)c1 3524211 PIEGMPKMXJAADO-AWEZNQCLSA-N 299.370 3.087 0 50 CGAA C[C@H]1C[C@H](n2ccnc2-c2c(F)cccc2F)CCN1 1857675540 CJMIQIGJXDVXHT-WDEREUQCSA-N 277.318 3.141 0 50 CGAA CC[C@H](C(=O)O)N1CCC(Oc2ccccc2Cl)CC1 263578505 SUGZHJBRPNFDPG-CYBMUJFWSA-N 297.782 3.046 0 50 CGAA F[C@H](c1nnc(-c2cc3ccccc3[nH]2)o1)[C@H]1CCOC1 1875294454 SIVLYHKNHCVQSS-GWCFXTLKSA-N 287.294 3.265 0 50 CGAA c1cc(C2CC2)cc(-c2nc([C@H]3CCSC3)no2)n1 1875290771 CIDZUOHZPGDLRI-NSHDSACASA-N 273.361 3.230 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@@H]1CC(Cc2ccccc2)=NO1 1875358615 CFJBTCHQRBGPCA-INIZCTEOSA-N 298.317 3.152 0 50 CGAA Cn1cc(COc2ccc(CCF)cc2)c(C(F)F)n1 1775993157 WQFKTIPQUVCABT-UHFFFAOYSA-N 284.281 3.449 0 50 CGAA CC(C)CC[C@@H](NCc1cccc(CO)c1)C1CC1 381726934 LADOLPZFBQOJGX-QGZVFWFLSA-N 261.409 3.483 0 50 CGAA COC(=O)/C(=C\c1ccccc1)c1ccc(OC)cc1 330175 UUZQFUIWMMQNPD-VBKFSLOCSA-N 268.312 3.409 0 50 CGAA Fc1cccc(F)c1-n1cnnc1-c1ccccc1 2325821396 LSHCYVXOHDNJMK-UHFFFAOYSA-N 257.243 3.213 0 50 CGAA Fc1cccc(Cn2cc(-c3cccc4c3OCC4)nn2)c1 2325839948 KEBZQTKVFCCDEV-UHFFFAOYSA-N 295.317 3.067 0 50 CGAA O=C(Cc1ccccc1)Nc1ccc(OC(F)F)cc1 118833 PKTRBYGYSFPWTF-UHFFFAOYSA-N 277.270 3.469 0 50 CGAA CCOc1ccc(C(=O)COC(=O)c2cccs2)cc1 248624 NDPJGBSDFHOKMK-UHFFFAOYSA-N 290.340 3.187 0 50 CGAA Cc1ccc(OCC(=O)N(C)c2ccccc2)c(C)c1 444933 WBIKRIRUQGPXMA-UHFFFAOYSA-N 269.344 3.345 0 50 CGAA C[C@@H](C(c1ccccc1)c1ccccc1)[C@@H](C)NCCO 2496801 OHQOVQBFELGAJG-HZPDHXFCSA-N 283.415 3.425 0 50 CGAA Brc1cccc(OCCCN2CCCC2)c1 3002175 WSIWKHSLVXWKSX-UHFFFAOYSA-N 284.197 3.314 0 50 CGAA Cc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1C 4487546 KRSTXEMTTBMRSR-UHFFFAOYSA-N 298.293 3.488 0 50 CGAA Fc1ccc(F)c(CNCCc2ccc3c[nH]nc3c2)c1 341335936 ROFYPNGIHAWNNW-UHFFFAOYSA-N 287.313 3.173 0 50 CGAA C[C@@H](C(=O)O)c1cccc(C(=O)c2cccs2)c1 28711078 OKKUZOASBYWBPX-SECBINFHSA-N 260.314 3.167 0 50 CGAA C[C@H](CN1CCN(c2ccccn2)CC1)c1ccccc1 23281385 CHMLYWDFDMYPAW-MRXNPFEDSA-N 281.403 3.007 0 50 CGAA CCCc1cc(CN(C)Cc2ccc(O)c(C)c2)n[nH]1 67909904 XEMGXKXGWSIRBE-UHFFFAOYSA-N 273.380 3.008 0 50 CGAA Cc1cccc2c1OCC[C@@H]2N[C@H](C)[C@@]1(C)CCCO1 252493628 NEURMEGUEHENPW-UKPHBRMFSA-N 275.392 3.366 0 50 CGAA CC(C)(C)OC(=O)CCSCc1ccccn1 252499783 SEDVZEOMVYEDAD-UHFFFAOYSA-N 253.367 3.047 0 50 CGAA C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(C2CCCCC2)C1=O 620528 WABOADGVHLNZBW-BBRMVZONSA-N 285.387 3.498 0 50 CGAA Nc1nc(-c2ccccc2)nc(N)c1Cc1ccccc1F 2559819 PNJDCBMDWHDHOB-UHFFFAOYSA-N 294.333 3.038 0 50 CGAA c1ccc(CNCc2ccc(-c3cn[nH]c3)cc2)cc1 32519396 AYYOWMIPZMEYNQ-UHFFFAOYSA-N 263.344 3.367 0 50 CGAA Cc1nn(C(C)C)cc1CN[C@H]1CCc2c(O)cccc21 281456589 TWUQGIKGWWVUJS-INIZCTEOSA-N 285.391 3.255 0 50 CGAA Cc1ccc(CN2CCC(Oc3ccccc3)CC2)cn1 153758936 VCOFTYYBLKZFKD-UHFFFAOYSA-N 282.387 3.433 0 50 CGAA Cc1ccc2c(c1)C(=O)C[C@@H](c1ccccc1)S2(=O)=O 71772153 MYGKXAGYKMXMSB-INIZCTEOSA-N 286.352 3.096 0 50 CGAA CCCn1cc(CNc2cc(C(C)C)nc3ccnn23)cn1 72425844 MOESNCXHXAXZHJ-UHFFFAOYSA-N 298.394 3.071 0 50 CGAA COc1cccc(-c2ccc([C@H](C)N)cc2)c1OC 213063018 DXRSYDMTIGETGD-NSHDSACASA-N 257.333 3.391 0 50 CGAA CCC[C@@H]1c2[nH]cnc2CCN1CCc1ccccc1 71760236 LCFKEAKMIMUGHO-MRXNPFEDSA-N 269.392 3.352 0 50 CGAA O=C(NC[C@@H]1CSCCS1)c1cc2ccccc2o1 176673489 ZZRJOHGFDLNEFI-LLVKDONJSA-N 293.413 3.011 0 50 CGAA COCc1noc([C@@H](C)N2CCC=C(c3ccccc3)C2)n1 284927211 YCHQZSMVCBPFBH-CYBMUJFWSA-N 299.374 3.066 0 50 CGAA Cc1ccc2ncccc2c1-c1ncnn1C(C)C 426734288 KXQRIXSSOPMICH-UHFFFAOYSA-N 252.321 3.383 0 50 CGAA COCCOc1ccc(-c2cc(C)ncc2C)cc1 426634114 FDJMVQWWTKKHJB-UHFFFAOYSA-N 257.333 3.391 0 50 CGAA Cc1ocnc1C(=O)N1CCC(CCc2ccccc2)CC1 82092486 XIXKPJNFMXPCCB-UHFFFAOYSA-N 298.386 3.468 0 50 CGAA CCSCC(=O)N1CCC[C@@H]1c1ccc(F)cc1 221355463 XPKWXVPSZXNZTR-CYBMUJFWSA-N 267.369 3.242 0 50 CGAA Cc1nc(CNC(=O)c2cc3c(C)cccc3n2C)cs1 426669191 ZYWYZIKVQLXCAJ-UHFFFAOYSA-N 299.399 3.182 0 50 CGAA CC1(C)CN(c2cccc(C(=O)O)n2)C[C@@H]1c1ccccc1 426398072 PTDPHFNOCVNQAX-CQSZACIVSA-N 296.370 3.410 0 50 CGAA NC(=O)c1ccc(CN[C@H]2CCCCC23CCCC3)cc1 291338228 VORGQUGIVROSFX-INIZCTEOSA-N 286.419 3.378 0 50 CGAA Cc1cccc(OCCN2C(=O)OC[C@@H]2C(C)C)c1C 95519093 GXDSRKKTLRBKCF-CQSZACIVSA-N 277.364 3.159 0 50 CGAA COCc1ccc(C(=O)N2CCC[C@H](CSC)C2)s1 97117602 QYCYPQPDZKQFQN-NSHDSACASA-N 299.461 3.110 0 50 CGAA Cc1cnccc1CN1C[C@](C)(c2ccccc2)CCC1=O 91707634 DMRBWQZBAGIJQW-LJQANCHMSA-N 294.398 3.470 0 50 CGAA CCCc1nc(C)c(CNC(=O)Cc2cccs2)s1 534643557 IYBPZPMCUCLXLC-UHFFFAOYSA-N 294.445 3.324 0 50 CGAA Cc1cc(NC(=O)NC2(CO)CCCC2)ccc1Cl 299793011 INOKDRQSXCFNOO-UHFFFAOYSA-N 282.771 3.075 0 50 CGAA Oc1ccc(CN[C@@H]2COc3ccccc3C2)cc1Cl 15075921 HRZXRCGAMFCMCI-ZDUSSCGKSA-N 289.762 3.139 0 50 CGAA O=C1CN([C@@H]2C[C@H]2c2cccc(F)c2)Cc2ccccc2N1 581892853 ZESYPQVHIJLCFU-DOTOQJQBSA-N 296.345 3.136 0 50 CGAA CN(Cc1noc2c1CCCC2)C[C@@H]1CC=CCC1 97744728 IFMFKFQGTUMYGO-CYBMUJFWSA-N 260.381 3.342 0 50 CGAA CCc1ccc(-c2noc([C@@H](C)c3cnccn3)n2)cc1 1616039519 PUQRQGBAVJBZEA-NSHDSACASA-N 280.331 3.241 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 364572 AMJDGDOFCGXOIR-ZDUSSCGKSA-N 261.365 3.211 0 50 CGAA O=C1Nc2ccccc2[C@]12Nc1ccccc1S2 528862 URDWMTGNEJJEPK-CQSZACIVSA-N 254.314 3.009 0 50 CGAA Cc1ncc2c(n1)[C@]1(CCCN(Cc3ccsc3)C1)CC2 1704308014 CHBHYECYAOOFMY-QGZVFWFLSA-N 299.443 3.327 0 50 CGAA O=C(Cc1c(Cl)cccc1Cl)NCc1cccnc1 13135191 RXLMRYSVQMOULW-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA O=C(Cc1ccccc1F)NCCC1=CCCCC1 16602339 ZQMQETQGRFDJNB-UHFFFAOYSA-N 261.340 3.375 0 50 CGAA O=C(OC[C@@H]1CCCO1)c1cccc(C(F)(F)F)c1 16671461 FKFFDFGGUQNJPK-NSHDSACASA-N 274.238 3.041 0 50 CGAA O=C(Cc1ccccc1F)NCCc1ccc(Cl)cc1 3833896 HQKVMDYDIAYIMT-UHFFFAOYSA-N 291.753 3.381 0 50 CGAA CC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1 6296738 BPOGRGOOFJQEMS-UHFFFAOYSA-N 292.338 3.483 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2cccnc2)cc1C 4973686 LMYMVTRUEMZAPU-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA O=C(O)c1cccc2c(Br)cccc12 74123 SZFXXNVLSUTKJF-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro CC1(C)CCCC[C@@H]1NC(=O)c1cc(-c2ccncc2)on1 157241313 XEGFMXBXXUNCOQ-HNNXBMFYSA-N 299.374 3.435 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cccc(F)c1F 172965 UKFWBKHZXUTLBO-NXEZZACHSA-N 253.292 3.368 0 50 CGAA CCn1cnc(CNC[C@@H]2[C@@H](c3ccccc3)C2(F)F)c1 902657738 HSYDVCWSIMZWAU-HUUCEWRRSA-N 291.345 3.042 0 50 CGAA FC(F)c1coc(-c2ccc(O[C@H]3CCOC3)cc2)n1 952883377 LSHFTIUMPSUSEZ-NSHDSACASA-N 281.258 3.447 0 50 CGAA CC(=O)N1CCc2cc(-c3cncc4ncccc34)ccc21 1875349931 TZUPKAAYKNIAEE-UHFFFAOYSA-N 289.338 3.206 0 50 CGAA Fc1cncc(-c2cn(CC[C@@H]3CCCC3(F)F)nn2)c1 887426569 LMCILMXZYUZLTQ-NSHDSACASA-N 296.296 3.305 0 50 CGAA CC(C)NC(=O)c1ccc(NC(=O)c2cccs2)cc1 12925336 UJROAUNSPYMBOP-UHFFFAOYSA-N 288.372 3.139 0 50 CGAA C[C@@H]1CCN[C@H](C)[C@H]1NC(=O)c1cc2ccccc2s1 261732317 LHRIYRDTCJLUIO-HFAKWTLXSA-N 288.416 3.018 0 50 CGAA C[C@H](NC[C@H]1CCCCC1(F)F)[C@H]1CCCOC1 328598107 KAYAUWIHXLFRAS-RWMBFGLXSA-N 261.356 3.217 0 50 CGAA CC[C@@H](C)NC(=N)NCCc1cc2ccccc2s1 849031232 BYWZTQYMPXERPF-LLVKDONJSA-N 275.421 3.356 0 50 CGAA CCCc1[nH]ncc1C(=O)NCc1cc2ccccc2o1 130754131 YSUYNAJTOCKDLT-UHFFFAOYSA-N 283.331 3.038 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1 82858 CRGOYNYLYMPGKH-UHFFFAOYSA-N 254.314 3.048 0 50 CGAA Brc1cccc(C2=CSC3=NCCN23)c1 349958 JZTLOFSUWFDBFE-UHFFFAOYSA-N 281.178 3.166 0 50 CGAA C[C@H]1CC[C@H](N2CCN(c3ccccc3F)CC2)C1 757181 MVZYFQAJTIFKAW-KBPBESRZSA-N 262.372 3.136 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)C(=S)N1CCCCC1 4832321 IZFUACBKCNOERN-UHFFFAOYSA-N 286.400 3.472 0 50 CGAA CCOC(=O)c1c(C)n2c3c(cc(C)cc13)CCC2 4845926 KHQOXLHWLZHKMP-UHFFFAOYSA-N 257.333 3.381 0 50 CGAA Cc1nnc(SCc2ccccc2Cl)n1C 6725835 DJASQVPMLXMHOK-UHFFFAOYSA-N 253.758 3.069 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccccc2F)C1 6731368 MLSCDEKVQLXLII-GHMZBOCLSA-N 250.317 3.336 0 50 CGAA FC(F)c1ccc(I)cc1 112731905 MLDZNKPELBMONG-UHFFFAOYSA-N 254.017 3.229 0 50 CGAA in-vitro CN(CC1(CO)CCCC1)C(=O)c1ccc(F)c(Cl)c1 219198875 GMENBTXIFGIUTJ-UHFFFAOYSA-N 299.773 3.104 0 50 CGAA CCCc1cc(NC(=O)c2c(F)cccc2SC)n[nH]1 253395496 VVKZIVLVIWEMHF-UHFFFAOYSA-N 293.367 3.476 0 50 CGAA CC[C@@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)N1C1CC1 328594898 FUJCUOATTTZERE-GFCCVEGCSA-N 292.766 3.358 0 50 CGAA O=C(O)c1cn(-c2ccccc2Cl)nc1C1CC1 211778993 NWFRPPPKGPWSQY-UHFFFAOYSA-N 262.696 3.101 0 50 CGAA Cn1ccnc1CN1CCCCC[C@@H]1c1ccco1 72163687 FQWYYRSRPFLBOF-CYBMUJFWSA-N 259.353 3.130 0 50 CGAA O=C(O)[C@@H]1CCCN1Cc1ccc(C2CCCC2)s1 219949047 CAJAWLONUDZDCO-ZDUSSCGKSA-N 279.405 3.455 0 50 CGAA Cc1ccc(N[C@H](c2cccnc2)c2nc[nH]n2)cc1Cl 340312969 BYSUAJVHZSTYII-CQSZACIVSA-N 299.765 3.363 0 50 CGAA O=C(NCc1cccc(Cl)c1F)c1ncoc1C1CC1 97370316 SUTZPFHIDWOGNA-UHFFFAOYSA-N 294.713 3.275 0 50 CGAA CN=c1[nH]c(C)c(-c2cccc([C@H](C)OC)c2)s1 426739597 DKNJJBXDZFCQIT-JTQLQIEISA-N 262.378 3.290 0 50 CGAA CC(C)c1ccc([C@H](C)CC(=O)N(C)[C@H]2CCNC2)cc1 179063362 CLWSGJDKRPZPMK-PBHICJAKSA-N 288.435 3.124 0 50 CGAA CC[C@@H]1CCCC[C@@H]1OCC(=O)Nc1cnccc1OC 184888893 PYVDSEOMLVQDRO-OCCSQVGLSA-N 292.379 3.014 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N3CCSCC3)cc2)o1 828161287 ZORSRSXOURZYAK-UHFFFAOYSA-N 287.384 3.444 0 50 CGAA Clc1ccc(CN2CCC(Oc3ccncc3)CC2)o1 584902535 GSJBSMQMYMGRPC-UHFFFAOYSA-N 292.766 3.371 0 50 CGAA COC(C)(C)C[C@H](C)NCc1ccc(-c2ncon2)cc1 670436809 YZPRTCINKWMYBL-LBPRGKRZSA-N 289.379 3.030 0 50 CGAA Cc1nc(C(F)(F)F)ncc1CN1CCC[C@H](C)CC1 584889131 QXGNBWOJMUFOSS-JTQLQIEISA-N 287.329 3.426 0 50 CGAA Cc1cccc(C[C@@H](C)Nc2nnc(C(C)C)s2)n1 670448481 JVZGXHOAXZHNOA-LLVKDONJSA-N 276.409 3.408 0 50 CGAA Cc1ccoc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@]1(C)O 408057365 TXMIACMAWVWNFW-CKEIUWERSA-N 291.391 3.134 0 50 CGAA Cc1cc(COC(=O)c2ccc3ncsc3c2)nc(C)n1 185940561 QUNBTGMHONKENJ-UHFFFAOYSA-N 299.355 3.060 0 50 CGAA Cn1ccc2cccc(NC(=O)CCc3ccco3)c21 170606378 DBKSKOCXVVPRGL-UHFFFAOYSA-N 268.316 3.343 0 50 CGAA Fc1cncc(Br)c1CNC1CCCC1 585093638 SXADNECEOXUDJL-UHFFFAOYSA-N 273.149 3.015 0 50 CGAA Cc1[nH]c2ccccc2c1NC(=O)c1ncn(C(C)(C)C)n1 585127022 ODHNSYULLHCRFU-UHFFFAOYSA-N 297.362 3.075 0 50 CGAA Cc1cccc(OCC(=O)N2CC=C(c3ccccc3)C2)c1 777778679 SJDRWTOIGRUGDL-UHFFFAOYSA-N 293.366 3.300 0 50 CGAA Cc1cnc(NC(=O)N[C@H](c2ccncc2)C2CC2)c(C)c1 1615042397 NHIIRVCCXSJSHQ-HNNXBMFYSA-N 296.374 3.366 0 50 CGAA CC(C)(C)OC(=O)Nc1cnc(F)cc1Br 147991448 JPFHBDQGSWVGHT-UHFFFAOYSA-N 291.120 3.330 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 444386 ZDMQODSGMKZPSB-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA Cc1ccccc1[C@@H]1CCN(CCNCc2ccco2)C1 1506427675 RSKDPXCDJITNMG-MRXNPFEDSA-N 284.403 3.167 0 50 CGAA CN(Cc1cccc2cnccc12)C(=O)C[C@@H]1CCCOC1 1506400369 DHEOBYWWRDKRKR-AWEZNQCLSA-N 298.386 3.010 0 50 CGAA O=C1OC(c2ccccc2F)=N/C1=C\c1ccccc1 275782 IDWSFHJCPRPACB-UVTDQMKNSA-N 267.259 3.170 0 50 CGAA Cc1ccc(OC[C@@H]2CCCN(CCc3ncc[nH]3)C2)cc1 1529186468 FWUYOPRJHIVUNC-MRXNPFEDSA-N 299.418 3.052 0 50 CGAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1 375549 AHOPPUQELZMOET-RMKNXTFCSA-N 287.388 3.488 0 50 CGAA C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)O)C1 226446223 GHZVTMQTPHETSA-GXSJLCMTSA-N 287.281 3.173 0 50 CGAA Cc1nc(N[C@H]2CCCN3CCC[C@@H]23)c2sccc2n1 1772812370 GUESENNAEKEVQU-AAEUAGOBSA-N 288.420 3.038 0 50 CGAA COCCNC(=O)c1sc2cccc(F)c2c1Cl 13331983 BSUWZNLXCAZWEF-UHFFFAOYSA-N 287.743 3.070 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ncccc1C 16602553 CWTPMPMSWFFGTI-HNNXBMFYSA-N 284.359 3.495 0 50 CGAA Cc1c[nH]c(C(=O)N(C/C=C/c2ccccc2)C2CC2)n1 19837414 JPAFQVCOFUMDOW-VMPITWQZSA-N 281.359 3.036 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)NCc1cccs1 6596261 FMSQEADZUWCRPD-AWEZNQCLSA-N 275.373 3.222 0 50 CGAA COc1ccccc1CC(=O)N[C@H]1CCCc2ccccc21 5442797 XAZSCXQLTLPIRJ-KRWDZBQOSA-N 295.382 3.432 0 50 CGAA CCCCc1ccc(-c2nccn2[C@H]2CC(=O)N(C)C2)cc1 1857672349 SRSWERLNCQRPOP-INIZCTEOSA-N 297.402 3.296 0 50 CGAA C=CC(=O)N(C)[C@H](c1ccc(Cl)cc1)C1CCOCC1 888098620 LWMQUYMYEAYAOA-MRXNPFEDSA-N 293.794 3.452 0 50 CGAA CSC[C@H](C)N[C@H](C)COc1c(C)cccc1C 20869156 SCBFLUCRSJJJBR-KGLIPLIRSA-N 267.438 3.412 0 50 CGAA O=C(C[C@@H]1CC[C@H]2C[C@H]12)Nc1ccc(Cl)nc1 716869259 GHEQSAURVFTROI-QXEWZRGKSA-N 250.729 3.110 0 50 CGAA O=S(=O)(NCc1cccc2ccccc12)c1ccccc1 36082 YNEONVGLVPUGKV-UHFFFAOYSA-N 297.379 3.318 0 50 CGAA CC[C@H](C)Nc1cc(C)nc2c3c(C)cc(C)nc3nn12 2357404 ODECGTHPQBVUPZ-JTQLQIEISA-N 283.379 3.413 0 50 CGAA CCCc1ccc(C(=O)NC2CC(CCC(=O)O)C2)cc1 2325769500 KVCAMEXPTGJFGL-UHFFFAOYSA-N 289.375 3.012 0 50 CGAA CC1(C)CN(Cc2ccc3ccncc3c2)C[C@H]1CC(=O)O 2325788295 WXXXXWCTRJEPMC-MRXNPFEDSA-N 298.386 3.168 0 50 CGAA COC(=O)c1cc(Cl)c(NC(=O)C(C)(C)C)cc1OC 118131 KKKJDSWBOBDCDG-UHFFFAOYSA-N 299.754 3.120 0 50 CGAA Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(C)c1 186077 AEAYJTKATLWGBB-UHFFFAOYSA-N 269.348 3.158 0 50 CGAA CCc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 287771 NIBWCLOUGWNPPP-UHFFFAOYSA-N 264.328 3.257 0 50 CGAA CCc1c(C)nc2ccc(OC)cc2c1SCC(=O)O 366771 OLDHIULERRVKAT-UHFFFAOYSA-N 291.372 3.291 0 50 CGAA CO[C@@H]1CCCC[C@H]1NCCc1ccc(Cl)cc1 758895 BFQCMDCVDDESNJ-HUUCEWRRSA-N 267.800 3.430 0 50 CGAA COc1ccc([C@@H](CCN)c2ccc(F)cc2)cc1 2453272 IYOIETVLDHFHQD-INIZCTEOSA-N 259.324 3.315 0 50 CGAA CC(C)(C)c1ccccc1OCC(=O)NCc1cccnc1 4973528 RBTBKXLQUCPOLF-UHFFFAOYSA-N 298.386 3.074 0 50 CGAA OCC[C@@H]1CCCCN1CCc1ccc(F)cc1Cl 20450640 JGSWXUNNSZXZBX-AWEZNQCLSA-N 285.790 3.259 0 50 CGAA CCc1cn[nH]c1[C@H]1CCCN(c2ccc(C(C)C)nn2)C1 67974969 AESKDDWGRMSVQR-AWEZNQCLSA-N 299.422 3.270 0 50 CGAA CCC[C@@]1(C(=O)O)CCCN(Cc2ccc(C)o2)C1 62878355 FBCDZIBDQMHGBY-OAHLLOKOSA-N 265.353 3.055 0 50 CGAA CC(C)n1ncc2[nH]c(-c3ccc(-n4cccn4)cc3)nc21 20535145 MGZULIRCWLFQQN-UHFFFAOYSA-N 292.346 3.193 0 50 CGAA CN(CCc1nc2cc(Cl)ccc2[nH]1)CC1(C)CC1 20137250 YRSCHIPOHMIRSB-UHFFFAOYSA-N 277.799 3.491 0 50 CGAA Cc1ccc(C)c(NC(=O)c2cccc3ncn(C)c23)c1 346838346 YXKKMAKGYRYLMX-UHFFFAOYSA-N 279.343 3.442 0 50 CGAA Fc1cc(F)c(Br)c(Br)c1 401243 GABNJPUNFZFOJE-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA in-vitro CS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 336832 BLRLBBXZXPUHIH-UHFFFAOYSA-N 259.541 3.050 0 50 CGAA CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1 2383810 QJHPETSZJYUTGT-UHFFFAOYSA-N 294.347 3.277 0 50 CGAA O=C(Nc1cccc(F)c1)c1ccc(Cn2ccnc2)cc1 36394703 IQMPJSXGPGKMOX-UHFFFAOYSA-N 295.317 3.323 0 50 CGAA CSc1ccccc1CN(C)Cc1ncc(C)[nH]1 215308314 MEFMERJWVJPSQW-UHFFFAOYSA-N 261.394 3.072 0 50 CGAA CN(Cc1cc(-c2cccnc2)no1)Cc1cccs1 77353914 XFISVTARBHYFSC-UHFFFAOYSA-N 285.372 3.430 0 50 CGAA COC(=O)c1scc(Br)c1Br 85394283 KLDPHXSWZSAPOY-UHFFFAOYSA-N 299.971 3.060 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccncc1F 132281464 DWFDPRUKDNIQES-SECBINFHSA-N 294.713 3.280 0 50 CGAA COc1ccc(-c2nnc(C(C)C)s2)c(OC)c1 426518906 DLIQZESLFYBXDH-UHFFFAOYSA-N 264.350 3.346 0 50 CGAA Cc1cc(C(=O)N2CC[C@@H]2c2ccccc2)nn1C(C)C 336242342 IIZKUPBNDZOTGI-MRXNPFEDSA-N 283.375 3.360 0 50 CGAA Cc1cnc(C(=O)N(Cc2ccoc2)C2CCCCC2)cn1 265922688 MALGDAZCYVBZFS-UHFFFAOYSA-N 299.374 3.353 0 50 CGAA COc1cccc(-c2cnn3ccccc23)c1OC 96131427 KETQJDBRAMRSJI-UHFFFAOYSA-N 254.289 3.019 0 50 CGAA Cc1ccc2c(c1)SCC(=O)N2C[C@H]1CCCCO1 95384923 WZTLGWOYLRMMAO-GFCCVEGCSA-N 277.389 3.003 0 50 CGAA C[C@H]1CCCN1C(=O)c1ccnc(OC2CCCCC2)c1 179979285 FAKKHCFLRSIVAY-ZDUSSCGKSA-N 288.391 3.418 0 50 CGAA CCN1c2c(C(=O)OC)cccc2C(C)=CC1(C)C 616593585 XVPFWTXRPYLQKF-UHFFFAOYSA-N 259.349 3.495 0 50 CGAA CC[C@H](c1ccncc1)n1cnc2c(C)cc(C)cc2c1=O 584886626 TWUMOQZOZZXGCS-MRXNPFEDSA-N 293.370 3.408 0 50 CGAA N=c1cc(-c2cccc(SC(F)(F)F)c2)[nH][nH]1 585669950 CKLJHTSLMLGPRT-UHFFFAOYSA-N 259.256 3.101 0 50 CGAA CN(Cc1cc2cc(F)ccc2[nH]1)C[C@@H]1CCCCO1 670455856 NUVVYCURFCOBOO-HNNXBMFYSA-N 276.355 3.308 0 50 CGAA Cc1ncsc1C(=O)Nc1cccc(-c2cnc[nH]2)c1 952985231 UJVYNJJVFAYBRA-UHFFFAOYSA-N 284.344 3.094 0 50 CGAA CCc1nc(NCC2(CCO)CCC2)c2ccsc2n1 301852097 XJPIVVVXUUXWBZ-UHFFFAOYSA-N 291.420 3.218 0 50 CGAA OCc1cccc(NCc2cc(F)cc3cccnc23)c1 191945648 MFGUSFLMBJJXOC-UHFFFAOYSA-N 282.318 3.478 0 50 CGAA Cc1ccc(CNCc2noc(-c3ccco3)n2)cc1C 1615057688 VVJICQQSQIQLJH-UHFFFAOYSA-N 283.331 3.236 0 50 CGAA O=C(O)c1ccc(Br)c2ccccc12 1722481 FIJIPZQZVLCOMB-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro O=C(NC1CCCC1)c1cc(F)ccc1Br 8076387 UKMTXJQZOJZPKM-UHFFFAOYSA-N 286.144 3.261 0 50 CGAA in-vitro C[C@H]1CCc2c(C(=O)NCc3ccco3)csc2C1 1053770 JVGKCHKSVNHSRZ-JTQLQIEISA-N 275.373 3.396 0 50 CGAA CCCNC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 3897093 SPOAXYGQRMXOPM-IKMFHRHGSA-N 264.413 3.301 0 50 CGAA CCOC(=O)CCC(=O)c1ccc2c(c1)CCCC2 4403540 PHAAGPQAOYFUBK-UHFFFAOYSA-N 260.333 3.091 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(-c2ccc(F)cc2)on1 423583 GDAWSHNUZDEILH-SECBINFHSA-N 262.284 3.009 0 50 CGAA Clc1ccccc1OCc1nc(-c2ccccn2)no1 436196 QBEHDXHXRCBGAD-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA Cc1ccc([C@H](C)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)o1 134789082 HICNCZLMQPSFKT-VIRABCJISA-N 261.365 3.196 0 50 CGAA O=C(O)CCC(=O)Nc1cccc(OCc2ccccc2)c1 12138007 ZQKZXZKRIAJFNK-UHFFFAOYSA-N 299.326 3.069 0 50 CGAA CC[C@@H](C)NC[C@H](O)COc1ccccc1-c1ccccc1 12420151 QHXYVRKJNRBOAZ-WBVHZDCISA-N 299.414 3.481 0 50 CGAA O=C(Cc1ccc(Cl)c(Cl)c1)NCc1ccncc1 16603851 IAEGOEDYLCRHCB-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA O=C(NCCN1CCCCC1)c1cccc2ccccc12 16604083 ZNLBWORIRJRVLU-UHFFFAOYSA-N 282.387 3.056 0 50 CGAA CCC1CCC(NC(=O)c2ccc3c(c2)OCCO3)CC1 16604975 JMRUDKFQOWWPPC-UHFFFAOYSA-N 289.375 3.156 0 50 CGAA CC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 200028048 BTFZAICKQQVUFF-RISCZKNCSA-N 270.284 3.132 0 50 CGAA Cc1cc(O[C@H](C)C(=O)N2CCCC2)ccc1Cl 1460349 DSZJVVTWKBLPDH-LLVKDONJSA-N 267.756 3.038 0 50 CGAA COc1ccccc1OCCCCc1c(C)n[nH]c1C 2484821 VSVHTPAWNOFYRD-UHFFFAOYSA-N 274.364 3.437 0 50 CGAA O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]1c1ccccc1 2749803 AFUNYSZTEXFEJW-HOTGVXAUSA-N 269.319 3.246 0 50 CGAA CCOP(=O)(Cc1cccc(C(=O)O)c1)OCC 2496323 FZKURNSIBVVIEU-UHFFFAOYSA-N 272.237 3.151 0 50 CGAA O=C(NCc1cccs1)Nc1ccccc1F 6741312 WYSRMPBPZPCGFX-UHFFFAOYSA-N 250.298 3.209 0 50 CGAA O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1 247186 LDGORKJXEGHFBK-UHFFFAOYSA-N 294.398 3.081 0 50 CGAA in-vitro COc1ccc(-c2cc(N(C)Cc3cnc(C)o3)n[nH]2)cc1 929995036 XDZKLNVBRNIPJZ-UHFFFAOYSA-N 298.346 3.018 0 50 CGAA CC[C@H](N)Cc1ccc(-c2cccc3nonc23)cc1 863724948 CTCYIQHFOJFQDR-ZDUSSCGKSA-N 267.332 3.170 0 50 CGAA CC[C@H](NC[C@@H](O)c1cc(C)cc(C)c1)[C@H]1CCCOC1 872067910 CCWAHDQGYOFMGN-RYQLBKOJSA-N 291.435 3.132 0 50 CGAA Cn1nnc2cc(/C=C/c3nc4cnccc4s3)ccc21 1875263021 AYRYPXNKPBYDQI-HWKANZROSA-N 293.355 3.143 0 50 CGAA O=C(O)c1cc(-c2cccc3ccnn23)ccc1Cl 72143848 LGKBCERUGWUWKQ-UHFFFAOYSA-N 272.691 3.353 0 50 CGAA Cc1nc(-c2ccccc2CO)c2ccccc2n1 426674407 XEFDDAPUJCDBKS-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=N)oc12 245101 RLZNVPGJFLCOLR-UHFFFAOYSA-N 291.310 3.464 0 50 CGAA CCOC(=O)c1cc(F)c(Br)cc1C 306823444 QGQLUDCTRQPNPT-UHFFFAOYSA-N 261.090 3.073 0 50 CGAA CCC(=O)c1ccc(NC2([C@@H](O)c3ccccc3)CC2)nc1 2325797411 QDEPESCETOPPHK-KRWDZBQOSA-N 296.370 3.352 0 50 CGAA CCOC(=O)c1c(C)cc(C)n2c1nc1ccccc12 273618 FJEAFXBWPULTGO-UHFFFAOYSA-N 268.316 3.281 0 50 CGAA CC(=O)c1nc2ccccc2n1Cc1ccccc1 301606 GHUXGFNIXCEWAP-UHFFFAOYSA-N 250.301 3.287 0 50 CGAA CCCC(=O)N(C)C(=O)Nc1ccc(Cl)cc1 400462 JHDDHFJFEGIOCU-UHFFFAOYSA-N 254.717 3.130 0 50 CGAA Cc1cc(I)ccc1Cl 403481 MMBDKGFWRIYSRD-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro COc1cc(C=O)cc(Cl)c1OC1CCCC1 612868 FPGPWGUTSQBIRS-UHFFFAOYSA-N 254.713 3.483 0 50 CGAA O=C(O)c1cc(-c2ccccc2)nn1-c1ccc(F)cc1 732363 XZVHZHLRTMJELS-UHFFFAOYSA-N 282.274 3.377 0 50 CGAA CC(C)(C)OC(=O)C[C@](O)(c1ccccc1)C(F)(F)F 2082818 ZWWPQRLHCUBHDD-ZDUSSCGKSA-N 290.281 3.168 0 50 CGAA Cc1cc2c(cc1C)[C@@H](c1ccncc1)CC(=O)N2 4413728 WOBJZHUBPAGZCK-CYBMUJFWSA-N 252.317 3.173 0 50 CGAA CC[C@H](C)c1c(O)nc(SCc2ccccc2)[nH]c1=O 8607103 FPVWAFWRULQCFX-JTQLQIEISA-N 290.388 3.281 0 50 CGAA COc1cc(C)ccc1S(=O)(=O)Nc1ccc(C)cc1 54363320 AEVUGMMJMVTVRK-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C)on1 9449780 JUAZURCZLFKAML-GFCCVEGCSA-N 294.738 3.433 0 50 CGAA Clc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2c1 4625810 DUAMUJXUJXEWSZ-UHFFFAOYSA-N 286.718 3.426 0 50 CGAA CN(Cc1ccccc1-n1cnnc1)C1CCCCC1 65371362 BKXNPTBWGMWIRP-UHFFFAOYSA-N 270.380 3.032 0 50 CGAA Cc1ccc(C(=O)Oc2cccc(C=O)c2)cc1C 31975829 MVIHXQIDHKFULM-UHFFFAOYSA-N 254.285 3.335 0 50 CGAA CC1(C)C(=O)C(=O)O[C@H]1c1cccc2ccccc12 71781321 JQOFDAZHONAXCF-AWEZNQCLSA-N 254.285 3.033 0 50 CGAA Cc1cc(C)c(-[n+]2cc3cccc(C)n3c2)c(C)c1 38880234 OFTYWHDNJVHNDO-UHFFFAOYSA-N 251.353 3.450 0 50 CGAA COc1cccc2c1OC[C@H](Nc1nc3ccccc3o1)C2 77358164 GICOEOVJRIHMTC-GFCCVEGCSA-N 296.326 3.252 0 50 CGAA Cc1csc(C2(NCc3ncc(C)o3)CCCC2)n1 175017039 FNSPPTSNBIJTQF-UHFFFAOYSA-N 277.393 3.307 0 50 CGAA NC(=O)c1sccc1-c1ccc2ncccc2c1 426487870 FSYWTNTZPNYDHP-UHFFFAOYSA-N 254.314 3.062 0 50 CGAA C[C@H]1C[C@@H](C)O[C@@H]1c1nc(-c2ccc(Cl)o2)no1 289028196 JCEFMUNDHBCCRF-PJKMHFRUSA-N 268.700 3.469 0 50 CGAA CC(=O)c1ccc(-c2cc(C)nc(N3CCCC3)n2)s1 426386253 CTTSFCPBEOPCOD-UHFFFAOYSA-N 287.388 3.316 0 50 CGAA CC(C)N1CCC(C(=O)N2CC[C@H]2c2ccccc2)CC1 95368636 SJIRIOHBZYBHHF-KRWDZBQOSA-N 286.419 3.080 0 50 CGAA CC(C)(C)OC(=O)N1CC=C(c2ccccc2O)CC1 148804035 BHJRWBQKTOWRSI-UHFFFAOYSA-N 275.348 3.416 0 50 CGAA Cc1nc(CN2CCC[C@](CO)(CC3CC3)C2)c(C)s1 92045501 VYGXPXMVWSAQOP-INIZCTEOSA-N 294.464 3.135 0 50 CGAA C[C@@H]1[C@@H](N2C(=O)C3=C(CCCC3)C2=O)CCC[C@H]1C 239173622 OHUSDLOZLXOGLG-SUNKGSAMSA-N 261.365 3.051 0 50 CGAA CCc1ccc(O)c(C(=O)N(Cc2ccccn2)C2CC2)c1 180335789 STTBEXXIPTYBGL-UHFFFAOYSA-N 296.370 3.154 0 50 CGAA Cc1nocc1CN[C@H]1CCCc2c(F)cc(F)cc21 295936393 FZZCCHPGYSFWLX-HNNXBMFYSA-N 278.302 3.428 0 50 CGAA CSCC[C@H](C(=O)Nc1ccc(O)cc1)n1cccc1 263586276 SALSOHGNIXHIRZ-CQSZACIVSA-N 290.388 3.127 0 50 CGAA biogenic O=C(Nc1nc[nH]n1)c1csc(C2CCCCC2)c1 1333632409 DUCHKSGXVVFOEA-UHFFFAOYSA-N 276.365 3.166 0 50 CGAA Cc1ccc(NC(=O)N2CC[C@@H](C3CCC3)C2)cn1 666333380 WFYQIVGGCSNXGU-CYBMUJFWSA-N 259.353 3.044 0 50 CGAA CCc1ccc(CN2[C@H]3CC[C@@H]2C[C@H](OC)C3)s1 670462223 FMVNKHWFIFAVBT-ITGUQSILSA-N 265.422 3.452 0 50 CGAA CC[C@H]1CC[C@@H](C)N(C(=O)c2cccc(COC)c2)C1 585082325 DNYKUUYODOOEFO-KGLIPLIRSA-N 275.392 3.484 0 50 CGAA CCn1ccnc1[C@H](O)c1cccc2ccccc12 237752 HBCLMIMCRYZRCE-OAHLLOKOSA-N 252.317 3.138 0 50 CGAA CCCSc1ccc(NC(=O)[C@@H](C)N(C)CC)cc1 1506412498 DOVMEYVFYRBBQL-GFCCVEGCSA-N 280.437 3.467 0 50 CGAA COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 61520 WEMJCDDYUBVWRB-KPKJPENVSA-N 253.301 3.347 0 50 CGAA biogenic,in-vitro O=C(c1cccc(Br)c1)N1CCCCC1 285060 MFQIJRCKRUAHKF-UHFFFAOYSA-N 268.154 3.075 0 50 CGAA in-vitro CN(Cc1cc(F)ccc1Cl)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529191968 LETMEZPOEDAKIZ-HGSJOUDDSA-N 297.801 3.460 0 50 CGAA Brc1cncnc1Nc1ccc2c(c1)COC2 225534130 WHNRIHQDJBCNDM-UHFFFAOYSA-N 292.136 3.013 0 50 CGAA Cc1ccc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 441169 JHZKOFJJDWDUDD-DZGCQCFKSA-N 261.365 3.069 0 50 CGAA Cc1c(-n2ccnc2-c2ccccn2)cc2nc[nH]c2c1C 1772817140 IUGABVYBSZRDTF-UHFFFAOYSA-N 289.342 3.427 0 50 CGAA O=C(Nc1cccnc1)c1cnc2c(Cl)cccc2c1O 13733181 NVFIPTDTNUKVCB-UHFFFAOYSA-N 299.717 3.241 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2cccc(C)c2)cc1 16577761 IZNCJXYQZXBIBN-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA Cc1ccc(S(=O)(=O)Cc2ccccc2F)cc1 4841448 FRTJAHUWIMDJPG-UHFFFAOYSA-N 264.321 3.108 0 50 CGAA c1ccc(CSc2nc(-c3ccccn3)n[nH]2)cc1 6702372 DBVANQGRXKUFCH-UHFFFAOYSA-N 268.345 3.159 0 50 CGAA CCOc1ccc(NC(=O)Nc2cc(C)ccn2)cc1 6715638 PBNWPNSQLZZXCE-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA Cc1cc(OCCN2CCCC2)cc(C)c1Cl 4989626 ROMUNXMQYVHTBW-UHFFFAOYSA-N 253.773 3.431 0 50 CGAA COC[C@@H](C)NC(=O)CC(c1ccccc1)c1ccccc1 4599908 DFCLXBPLMYBRPO-OAHLLOKOSA-N 297.398 3.360 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)Nc2nnc(C)s2)cc1 2879971 LZCLZAMTFBFWMB-SECBINFHSA-N 293.417 3.274 0 50 CGAA CC(C)c1nc(-c2nccn2-c2ccc3c(c2)OCO3)co1 1857690020 SBFLGAHEPCDBHC-UHFFFAOYSA-N 297.314 3.379 0 50 CGAA CCN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O 18254937 WHLQDPQWTKIGLW-KPKJPENVSA-N 272.329 3.224 0 50 CGAA c1ccc(CSc2cc(N3CC[C@@H]4C[C@@H]43)ncn2)cc1 848696862 PCSMJSNZQUXQCF-KGLIPLIRSA-N 283.400 3.368 0 50 CGAA O[C@@H](c1ccc(-c2cnn3ncccc23)cc1)C1CCC1 854193317 UWNXHKJJBOVEQU-QGZVFWFLSA-N 279.343 3.230 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](CC(=O)O)CC[C@H]2C1 1772715632 AJANMJPYZZWUAI-XQQFMLRXSA-N 297.395 3.134 0 50 CGAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)CCC12CCCCC2 1775956437 BMKQKRZVWGYNGV-LBPRGKRZSA-N 297.395 3.421 0 50 CGAA C=CC(=O)N1C[C@@H](C)Oc2cc(C(F)(F)F)ccc21 1776004154 HOXQIEVRTPKVJR-MRVPVSSYSA-N 271.238 3.005 0 50 CGAA CN(C)c1cccc(OC[C@H](O)c2ccccc2F)c1 153995247 XSLKGESDDUDZSH-INIZCTEOSA-N 275.323 3.004 0 50 CGAA CCC1(CNC[C@@H](O)c2ccccc2Cl)CCOCC1 312736096 UGQAPKKNKFOCEV-OAHLLOKOSA-N 297.826 3.170 0 50 CGAA Cc1ccc(OC(=O)COc2ccc(F)cc2)cc1 136478 ZOBZZJXWVFCHCB-UHFFFAOYSA-N 260.264 3.119 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(F)c(F)c1 172956 JRQUNGVAXKORDD-NXEZZACHSA-N 253.292 3.368 0 50 CGAA O=C(O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1 194509 OHLOFGIPLRRVHF-UHFFFAOYSA-N 297.354 3.080 0 50 CGAA COc1cc(NC(=O)CC(C)C)c(OC)cc1Cl 570264 MNQCAXZWWCANPT-UHFFFAOYSA-N 271.744 3.342 0 50 CGAA COc1ccc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 2774328 OWBYXSUFHCSMAW-IAGOWNOFSA-N 281.355 3.115 0 50 CGAA Fc1ccccc1Cn1nnc(-c2ccccc2Cl)n1 2811365 MRCJBVBMCLIUJR-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA CC(C)(c1ccccc1)c1ccc(OCCN)cc1 2876094 CYWQJOZJOFXNFK-UHFFFAOYSA-N 255.361 3.350 0 50 CGAA Cc1cc(C)cc(Nc2ncc3c(n2)CCCC3=O)c1 4295449 USZPQRMQYJIDII-UHFFFAOYSA-N 267.332 3.356 0 50 CGAA COc1ccc(C(=O)c2cc(F)cc(F)c2)cc1F 4268471 QZTIIIKKCVATRV-UHFFFAOYSA-N 266.218 3.344 0 50 CGAA CCOc1ccc(Cl)cc1CNC[C@H]1CCCO1 4488530 BBPXUZVSPYKSTK-CYBMUJFWSA-N 269.772 3.007 0 50 CGAA COc1ccc(-c2n[nH]cc2-c2ccccc2)c(O)c1 4643799 IECKKLKMMOXCGB-UHFFFAOYSA-N 266.300 3.458 0 50 CGAA Cc1ncccc1CN[C@@H](C)c1ccc2c(c1)CCC(=O)N2 348803241 WGWUUZMITMARJH-LBPRGKRZSA-N 295.386 3.126 0 50 CGAA COc1cccc(F)c1[C@@H](C)NCC(F)(F)F 135736399 AZUYOYPRRREXGE-SSDOTTSWSA-N 251.223 3.047 0 50 CGAA OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl 118447631 LASBHUPJOFCEAD-UHFFFAOYSA-N 276.645 3.037 0 50 CGAA CC[C@@H](CO)n1cnc(-c2ccccc2)c1-c1[nH]cnc1C 67725140 KJVCAXDWUZPDSO-AWEZNQCLSA-N 296.374 3.192 0 50 CGAA CC[C@@H](c1nc(CC(C)C)no1)N1Cc2ccccc2C1=O 20668250 APLYBSQOOJCNFW-AWEZNQCLSA-N 299.374 3.375 0 50 CGAA O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCCC1 33603819 RLTFPOFZJVKHPY-UHFFFAOYSA-N 294.203 3.168 0 50 CGAA COCCC[C@H]1CCCCN1Cc1cc(CC(C)C)[nH]n1 77323713 QUGFDOLXZQBDOP-QGZVFWFLSA-N 293.455 3.389 0 50 CGAA C[C@H](N[C@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1 3831236 PTGXAUBQBSGPKF-VCBZYWHSSA-N 299.414 3.425 0 50 CGAA biogenic,world Cc1noc(C)c1C[C@H](C)NC(=O)Nc1ccccc1 121175405 ORUJESUTUDHAGJ-JTQLQIEISA-N 273.336 3.044 0 50 CGAA Cc1nn(CC(=O)Nc2cc(F)ccc2F)c(C)c1Cl 4745703 YSARVMJQUYOIFZ-UHFFFAOYSA-N 299.708 3.070 0 50 CGAA Nc1c(Cl)cc(Cl)cc1I 5239868 YJRSMJTVXWBFJJ-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA Cc1cnc(N2CCCN(c3ccccc3F)CC2)s1 376234887 LGPITZDXRMUERM-UHFFFAOYSA-N 291.395 3.307 0 50 CGAA O[C@H](C[C@@H]1CCCN1C[C@H]1CCCCO1)c1ccccc1 242191381 XFBWOKUIKLDXNF-RCCFBDPRSA-N 289.419 3.144 0 50 CGAA C[C@@H](CN(C)Cc1cc(-c2ccncc2)no1)C(F)(F)F 72139041 DCCQVMBTQDSWAG-JTQLQIEISA-N 299.296 3.367 0 50 CGAA CCOC1CC2(CCN(CCc3ccccc3F)C2)C1 285403234 FEMPYAIKRFFQNU-UHFFFAOYSA-N 277.383 3.259 0 50 CGAA COc1cccnc1CN[C@@H](C)c1cccc(F)c1F 453357335 IPSNKUFRFJNQRI-JTQLQIEISA-N 278.302 3.219 0 50 CGAA O=C(Nc1ccc(Cl)cn1)N1CCCCCC1 175810325 ROUIQTXZMAMDHQ-UHFFFAOYSA-N 253.733 3.143 0 50 CGAA Cc1ccc(-c2ccccc2CN2CC[C@H]3CNC[C@H]32)o1 426399289 VSGJWCVOOVDFNO-WMLDXEAASA-N 282.387 3.049 0 50 CGAA C[C@@H]1CN(C(=O)c2ccccc2OC2CC2)CCC1(F)F 291042100 WTJGOCUCKPNAGA-LLVKDONJSA-N 295.329 3.345 0 50 CGAA Cc1nsc(C)c1C(=O)Nc1cc(C2CC2)ccn1 292549381 WHMPXLGNDJEVHF-UHFFFAOYSA-N 273.361 3.285 0 50 CGAA CCCCn1nc(C)nc1Cc1c[nH]c2ccccc12 95377042 JAMOEWZKKZJALQ-UHFFFAOYSA-N 268.364 3.459 0 50 CGAA COc1cc(Br)cc(Cl)c1OC 261494115 QFKWVYTVPILSLU-UHFFFAOYSA-N 251.507 3.120 0 50 CGAA CCOCC1(CNC(=O)c2cccc3cc[nH]c23)CCC1 534639484 GYIMYKURZKLNCH-UHFFFAOYSA-N 286.375 3.105 0 50 CGAA Cc1nc2cc(Br)ccc2c(C)c1C(=O)O 2332237492 NEJWOHPRMJYLRT-UHFFFAOYSA-N 280.121 3.312 0 50 CGAA CC(C)(C)OC(=O)NCc1ccc(-c2cnco2)cc1 223326177 ZLQHDTLQLUCSCE-UHFFFAOYSA-N 274.320 3.366 0 50 CGAA Cc1nnc(CN2CCc3ccc(F)cc3[C@H]2C)s1 299757408 JFCBLVZHRWKDKC-SECBINFHSA-N 277.368 3.105 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@H]1CCCOC1 584892087 MBGBXUYEGWWQKK-ZDUSSCGKSA-N 292.810 3.441 0 50 CGAA COc1ccnc(NCc2ccc3ncn(C(C)C)c3c2)n1 1339809992 ZRMFULNFKAJETI-UHFFFAOYSA-N 297.362 3.028 0 50 CGAA Fc1cccc(C=C2CCN([C@H]3CCOC3)CC2)c1 408523415 RMYTUHDMOIINBI-INIZCTEOSA-N 261.340 3.094 0 50 CGAA O=C(Nc1cncc(F)c1)N1CCC2(CCCC2)C1 366905264 SWZWKPKXLJQTIE-UHFFFAOYSA-N 263.316 3.019 0 50 CGAA Cc1ccc(CNC(=S)Nc2ccccc2)cc1 5553157 YDKMUNICSUMECU-UHFFFAOYSA-N 256.374 3.482 0 50 CGAA COc1cccc2c(NC(=O)c3ccccn3)cc(C)nc12 12324465 MQUYLAWDNPNULW-UHFFFAOYSA-N 293.326 3.199 0 50 CGAA O=S(=O)(Cc1cccc(Cl)c1)Nc1ccccc1F 16578138 LBCKBOQUHDWZTO-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA CN(C)CCN(Cc1ccccc1)Cc1ccc(F)cc1 19809389 ZMPLVKWLHZNBBJ-UHFFFAOYSA-N 286.394 3.390 0 50 CGAA CSc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1 169773353 MJEDBSKWPWRUPM-UHFFFAOYSA-N 298.371 3.379 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCc3ccccc32)cc1 2887359 DEAAOTOSCMZUMJ-CQSZACIVSA-N 281.355 3.352 0 50 CGAA CC(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1 4755707 SUQPGOVYVSIUQF-UHFFFAOYSA-N 265.316 3.497 0 50 CGAA O=C(c1cccc(Cn2ccnc2)c1)N1CCCC12CCC2 334224917 LSGPUPKSWPTMER-UHFFFAOYSA-N 295.386 3.090 0 50 CGAA c1cc2cc(-c3ccc4c(c3)C3(CC3)CNC4)c[nH]c-2n1 952848430 FURCPOKRDOCNBG-UHFFFAOYSA-N 275.355 3.316 0 50 CGAA c1cc(OC[C@H]2C[N@]2C2CCC2)cc(-c2ccncc2)c1 1875378362 BATSTTOMQMQZHG-YLJYHZDGSA-N 280.371 3.364 0 50 CGAA COCC1(CNCc2cccc3cc[nH]c23)CCC1 281906234 FWYFMUBMXHWCOS-UHFFFAOYSA-N 258.365 3.074 0 50 CGAA Clc1cccc(N2CCN(Cc3cccnc3)CC2)c1 71930759 UVKGMAUCPUAMGG-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1CC[C@@H]2C[C@H]2C1 403702787 UZFSLKQNJKFPBP-BBBLOLIVSA-N 250.729 3.110 0 50 CGAA CC(C)(C)[C@@H]1CCc2nnc(C3CCOCC3)n2CC1 2100555509 UUHKGAVBVNMWFO-CYBMUJFWSA-N 277.412 3.171 0 50 CGAA CCc1cccc(C)c1NS(=O)(=O)Cc1ccccc1 29811 LFXXCCFYUXFKCF-UHFFFAOYSA-N 289.400 3.499 0 50 CGAA CC(=O)c1cccc(NC(=O)NC2CCCCC2)c1 276252 WLAIXLJEJOMOFV-UHFFFAOYSA-N 260.337 3.343 0 50 CGAA CCOc1cc(C=O)ccc1OC(=O)c1ccc(F)cc1 333561 RZFICDFJHRQCPM-UHFFFAOYSA-N 288.274 3.256 0 50 CGAA Cc1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1 380198 PFSWVDAJGMBJJB-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA CSc1ccccc1NC(=O)c1noc2c1CCC2 426299 PFTVWYPBAGVJLZ-UHFFFAOYSA-N 274.345 3.138 0 50 CGAA Cc1ccc(C(=O)COC(=O)c2ccc(F)cc2)cc1C 453383 BKUNBFRHUIWVRP-UHFFFAOYSA-N 286.302 3.482 0 50 CGAA Oc1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1 462574 PTSYGXNAPRGRIY-UHFFFAOYSA-N 290.363 3.060 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCc2ccncc2)cc1 618015 RWOGIDWBQDVQMT-ZDUSSCGKSA-N 286.400 3.187 0 50 CGAA Cc1c(CN2CC[C@@H](c3ccccc3)CCC2=O)cnn1C 2356161379 SPEBUBQXYADVPS-INIZCTEOSA-N 297.402 3.025 0 50 CGAA NNc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 2903409 YVBCEHOFOWQBOJ-UHFFFAOYSA-N 280.306 3.235 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 4006358 YWZYPRBSYPITGG-SJORKVTESA-N 294.354 3.387 0 50 CGAA Nc1nc2ccccc2n1CCCOc1ccc(F)cc1 4386078 MLWASOHZCMLSTE-UHFFFAOYSA-N 285.322 3.227 0 50 CGAA O=[S@@](NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 4831846 VMNLISQDQZBLRN-GUBTULMNSA-N 289.444 3.409 0 50 CGAA O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1ccccc1 10296690 HVEZUBZXAILUCK-QGZVFWFLSA-N 297.354 3.497 0 50 CGAA Cc1ccc(F)cc1NC(=O)NN1[C@@H](C)CCC[C@H]1C 225505315 XLJBZTHHQMDMGU-TXEJJXNPSA-N 279.359 3.434 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@@H](C)c2ccccc2)c1 9879686 DHKBSJFJBCQDNG-LBPRGKRZSA-N 282.343 3.387 0 50 CGAA CC(=O)C(CCCCOc1ccc(C)cc1)C(C)=O 101403118 SGAIZEWLHBESBP-UHFFFAOYSA-N 262.349 3.338 0 50 CGAA CCCCN(C)Cc1cc2ccc(C)cc2[nH]c1=O 67966036 UAAWULBHXDHQSF-UHFFFAOYSA-N 258.365 3.068 0 50 CGAA Cc1[nH]c([C@H]2CC(=O)N(CC(C)C)C2)nc1-c1ccccc1 23542538 BHSNEJIJMUJXRP-HNNXBMFYSA-N 297.402 3.357 0 50 CGAA CSCC[C@@H](C)NCCc1nc2c(C)cccc2[nH]1 67786533 QHKZTUQLCAEFCL-GFCCVEGCSA-N 277.437 3.145 0 50 CGAA O=C1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 71766900 PQSXXBSNZJLXMQ-LJQANCHMSA-N 291.394 3.482 0 50 CGAA CCCC1(CCC)NC(=O)[C@@H](C(Cl)(Cl)Cl)O1 71771182 WKMXGKYFHPGICY-ZETCQYMHSA-N 288.602 3.168 0 50 CGAA c1ccc2nc(-c3ccc4c(c3)OCCO4)cnc2c1 32553300 SZSWIRDSCJUDNG-UHFFFAOYSA-N 264.284 3.068 0 50 CGAA CCCC(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 36559371 HFUCDYQICWIQPQ-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA CCN1CCCC[C@@H]1CNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 242047943 VRLICOZVESFNON-BZUAXINKSA-N 292.467 3.215 0 50 CGAA CCC(=O)c1cccc(NC(=O)c2cnn3c2CCCC3)c1 127680392 ILCGAWZZNBRPRP-UHFFFAOYSA-N 297.358 3.064 0 50 CGAA Cc1ccc(OC[C@H](O)CNC2CCCCCC2)c(C)c1 32150600 BBNPKSTYDVSKHD-QGZVFWFLSA-N 291.435 3.356 0 50 CGAA CC(C)OC[C@@H](O)CNc1ccc2c3c(cccc13)CC2 128337829 AIVCHGRRIDSMPT-HNNXBMFYSA-N 285.387 3.136 0 50 CGAA C[C@H](C(=O)Nc1ccc2c(c1)C(=O)CCC2)c1cccnc1 177988516 XLEJTRWWBFWVTH-LBPRGKRZSA-N 294.354 3.343 0 50 CGAA O=c1ccc(-c2ccccc2F)nn1Cc1cccc(F)c1 44917438 KMLRQLPULSSYOQ-UHFFFAOYSA-N 298.292 3.237 0 50 CGAA Cc1nc([C@@H]2CCOC2)nn1-c1ccc(Cl)cc1Cl 96138971 HRNBBMSAXGELFI-SECBINFHSA-N 298.173 3.386 0 50 CGAA CO[C@@H](C)c1cccc(-c2ncccc2C(=O)N(C)C)c1 97527809 ITQGEVHKSFHECH-LBPRGKRZSA-N 284.359 3.158 0 50 CGAA Cc1ccc(OCc2nc(CN(C)CCF)cs2)cc1 293764891 YBMZNEGLECSETB-UHFFFAOYSA-N 294.395 3.432 0 50 CGAA CCCc1ccc(OCc2nnc(C)n2CC)cc1 180401736 OAFVDDFBBKAONR-UHFFFAOYSA-N 259.353 3.138 0 50 CGAA COCC1(C(=O)N(C)Cc2cccc(SC)c2)CCC1 97436994 UPONMZALFZTBMG-UHFFFAOYSA-N 293.432 3.184 0 50 CGAA CC[C@@H](O)Cn1nc(C(C)C)nc1-c1ccccc1Cl 95359240 OBIXPBVCEDBHDV-LLVKDONJSA-N 293.798 3.493 0 50 CGAA CC1(C)O[C@@H]2[C@@H](C[C@@H]3CC[C@H]4[C@]32C[C@H]2CCC(=O)[C@@]42C)O1 257356771 KDKWOMICLPCFGQ-BUZUESCXSA-N 290.403 3.312 0 50 CGAA Cc1ccc(NC(=O)c2ccn(C(C)C)n2)c(F)c1 264861806 FRQCZSFORDJVBE-UHFFFAOYSA-N 261.300 3.164 0 50 CGAA Cc1nccn1C[C@H](C)NC1(c2cc(F)cc(F)c2)CC1 584895427 XXFYMVOLHGLWMH-NSHDSACASA-N 291.345 3.137 0 50 CGAA Cc1cccc(C[C@@H](C)Nc2cc(C3CC3)ncn2)n1 670440523 FCWSKCIVRVGTLA-GFCCVEGCSA-N 268.364 3.101 0 50 CGAA Oc1nc(CN2CCC[C@@H]3CCCC[C@H]32)nc2ccccc12 685939502 VGKOIFXVVWYIKY-XJKSGUPXSA-N 297.402 3.490 0 50 CGAA Cc1c(Br)cccc1I 65337068 DAHKMTOSYFBPOX-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA in-vitro CCC[C@H](C)CS(=O)(=O)N(C)C1CCC(C)CC1 170626479 JUQMWGATTGYCIG-MOKVOYLWSA-N 275.458 3.263 0 50 CGAA CC(C)Cn1cc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cn1 189234775 CFDONHGBEMARQE-CVEARBPZSA-N 293.455 3.080 0 50 CGAA COc1ccc(F)c(F)c1C(=O)Nc1cnn(C(C)C)c1 1506405149 LJIBEZLDBCLMPS-UHFFFAOYSA-N 295.289 3.003 0 50 CGAA CC/C(C)=C/CCN(C)C[C@H]1CC(=O)N(C(C)(C)C)C1 1529159252 RDEFVXXEWAQOAN-AAWPKVBNSA-N 280.456 3.312 0 50 CGAA COc1ccccc1/C=C/C(=O)Nc1ccccc1OC 435470 RWUJEYYOPVVSER-VAWYXSNFSA-N 283.327 3.356 0 50 CGAA CC[C@@H]1CCCCN1C(=O)Nc1ccccc1OC 6698197 JPPXYGLEMPAGOK-GFCCVEGCSA-N 262.353 3.492 0 50 CGAA CC(C)(C)NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 12381320 CQLMZPGXPQTDQO-UHFFFAOYSA-N 276.380 3.200 0 50 CGAA COc1cccc(C[C@H]2C(=O)Nc3ccc(C)cc32)c1 15017313 XYGFPZCNXLLBDF-OAHLLOKOSA-N 267.328 3.282 0 50 CGAA Cc1cc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)oc1C 1857731696 XNYYCVJHKOROAK-UONOGXRCSA-N 274.364 3.484 0 50 CGAA Cc1cc(C(=O)N[C@H]2C[C@H](c3ccccc3Cl)C2)on1 567644188 XAYUJAKRSUAANY-XYPYZODXSA-N 290.750 3.312 0 50 CGAA Cc1cc(CNC(=O)N2CCC[C@@H]2c2ccccc2)on1 141653365 ZMEFUYPHJXGOSC-OAHLLOKOSA-N 285.347 3.030 0 50 CGAA O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 135733830 XIRVDRLLUMERCX-WTTBSCSTSA-N 293.750 3.025 0 50 CGAA Cc1cccnc1CN(C)CCCOCc1ccccc1 281133441 DCMGIGLRIIISNP-UHFFFAOYSA-N 284.403 3.429 0 50 CGAA OCc1sccc1-c1ccc(Cn2ccnc2)cc1 2325879609 APOZHKKLKSGZOR-UHFFFAOYSA-N 270.357 3.152 0 50 CGAA O=Cc1cccn1-c1ccc(Br)cc1 85321 WRHGANONCNBUHQ-UHFFFAOYSA-N 250.095 3.052 0 50 CGAA O[C@H]1CCCN(CC(c2ccccc2)c2ccccc2)C1 217140 RZAPAQOHBAZZPF-SFHVURJKSA-N 281.399 3.275 0 50 CGAA CC1CCC(N2CCN(C(=O)c3ccccc3)CC2)CC1 285211 OXSFNRQYYBUWOU-UHFFFAOYSA-N 286.419 3.023 0 50 CGAA CC(=O)c1cccc(NC(=O)Cc2ccccc2)c1 510946 FOTVDRUNXUCUIZ-UHFFFAOYSA-N 253.301 3.070 0 50 CGAA O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1 313991 SOBHBGAYEDVFJW-UHFFFAOYSA-N 295.791 3.278 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccoc2C)cc1OC 1056548 AQORFIQKDKZZIZ-SNVBAGLBSA-N 289.331 3.096 0 50 CGAA Cc1oc2c(c1C(=O)NCc1ccccc1)CCCC2 2838521 BWMMMBOENFXDFH-UHFFFAOYSA-N 269.344 3.397 0 50 CGAA CC[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 3187624 AYDXAULLCROVIT-OAHLLOKOSA-N 295.338 3.425 0 50 CGAA investigational O=C(Cc1csc(-c2ccccc2)n1)NCc1ccco1 3447326 MTBGPBOAPXWAFY-UHFFFAOYSA-N 298.367 3.262 0 50 CGAA Oc1ccccc1-c1nc(/C=C/c2cccnc2)no1 4747539 IQQIOYQZHGGWAU-BQYQJAHWSA-N 265.272 3.008 0 50 CGAA COc1cccc2c1O[C@@H]1O[C@@H]2Oc2c(OC)cccc21 101419777 XEHYRNNIXUDWFF-IYBDPMFKSA-N 286.283 3.203 0 50 CGAA CC(C)[C@@H]1CCCN1c1nnc(-c2ccccc2)n1C 225687813 SBSHISHVSPPJLI-AWEZNQCLSA-N 270.380 3.107 0 50 CGAA CC(C)CO[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248329655 DRANDGZSHGCCKP-QDEZUTFSSA-N 281.440 3.379 0 50 CGAA Cc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1 7352893 YAALNSIMJXVRHP-UHFFFAOYSA-N 288.391 3.298 0 50 CGAA Cc1n[nH]c(-c2ccc(NC(=O)c3cc(C)oc3C)cc2)n1 302978592 CPBORLMZNRZRSJ-UHFFFAOYSA-N 296.330 3.242 0 50 CGAA OCCCCn1ccc2c(Br)cccc21 114704545 WHTCRDPZIGULSU-UHFFFAOYSA-N 268.154 3.176 0 50 CGAA CC(C)(C)c1ncc2c(n1)CN(c1ncccc1Cl)C2 67758541 IVNUBINEADEIES-UHFFFAOYSA-N 288.782 3.343 0 50 CGAA Cc1nnsc1CN(C)Cc1nc(C(C)C)cs1 67489704 QNZCMNOJQVPPOR-UHFFFAOYSA-N 282.438 3.058 0 50 CGAA CCCc1nccn1-c1cccc(CN2CCCC2)c1 65372049 JRPPPNCRYLDDGM-UHFFFAOYSA-N 269.392 3.421 0 50 CGAA COCCCNC(=O)CC(c1ccccc1)c1ccccc1 4177252 KDDXQZREBCFNOO-UHFFFAOYSA-N 297.398 3.361 0 50 CGAA CCNC1(C(=O)c2cn(C)c3ccccc23)CCCC1 34222357 MKBWQGQEEZASAG-UHFFFAOYSA-N 270.376 3.283 0 50 CGAA CC[C@H]1COCCN1Cc1c[nH]nc1-c1cc(C)ccc1C 77423124 FTPXJKZNAJPRML-INIZCTEOSA-N 299.418 3.304 0 50 CGAA Fc1ccc2ncnc(N3CCC(C(F)F)CC3)c2c1 360772304 MFSUOJWWUCUWMU-UHFFFAOYSA-N 281.281 3.250 0 50 CGAA Cc1cc([C@@H](C)NCc2c3c(nn2C)CCCC3)c(C)o1 361004916 STKNQVPJZRIMQY-GFCCVEGCSA-N 287.407 3.360 0 50 CGAA Cc1cccc([C@H](C)C(=O)O[C@@H]2CCSC2)c1 124606298 GIHSSIGBTOLASF-WCQYABFASA-N 250.363 3.147 0 50 CGAA COc1ccc(-n2ccnc2-c2sccc2C)cn1 72128080 PBHMZMXLZPEJEA-UHFFFAOYSA-N 271.345 3.313 0 50 CGAA CCCc1cc(C(=O)N[C@@H](c2ncccc2C)C2CC2)no1 77486979 RHMBKVVCNOMPOM-MRXNPFEDSA-N 299.374 3.212 0 50 CGAA Fc1cc(CN2CCC(c3ccn[nH]3)CC2)cc(F)c1F 128189867 XZFXABRFGZHQJT-UHFFFAOYSA-N 295.308 3.207 0 50 CGAA COc1cccc(-c2c(C(F)(F)F)n[nH]c2C)c1OC 426493975 GZOLTMURLMIZES-UHFFFAOYSA-N 286.253 3.421 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2ccnc3ccncc23)CC12CCC2 293981686 XMOGQUPLFAAGMD-INIZCTEOSA-N 295.386 3.281 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1cc(C(C)C)no1 97514191 KZHYHVYJHXDAHP-GFCCVEGCSA-N 262.353 3.369 0 50 CGAA C1[C@H]2C3=C4C[C@H]5[C@@H]6[C@@H]4[C@@H]4[C@@H]3[C@@H]3[C@@H]2[C@H]2[C@H]1[C@H]5[C@@H]1[C@@H]2[C@H]3[C@@H]4[C@H]61 257358134 RWJCWJHUFZVSPA-SFHOTNSMSA-N 260.380 3.058 0 50 CGAA c1cc(CNc2cnc3c(c2)COCC3)c2cc[nH]c2c1 375040298 OKSCDCUPFQAVAP-UHFFFAOYSA-N 279.343 3.248 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)C1(N)CCCC1 952872171 INQPBWPZONCAHP-UHFFFAOYSA-N 296.798 3.339 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)[C@@H]1CCCO1 952868735 DOBPOMUPYVFQHV-LBPRGKRZSA-N 283.755 3.246 0 50 CGAA CC(C)C(=O)Nc1cccc(C(=O)N[C@H]2C=CCCC2)c1 952991760 SIOODRMABDIMBN-AWEZNQCLSA-N 286.375 3.120 0 50 CGAA CC1(C)Cc2cc(CNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)ccc2O1 1565509100 LMKQORYGWZMSDM-BJJXKVORSA-N 297.398 3.229 0 50 CGAA CC[C@H](c1ccncc1)N(C)C(=O)c1onc2c1CCCC2 668983486 XHYGHXXBABHGGA-OAHLLOKOSA-N 299.374 3.172 0 50 CGAA CS[C@@H](C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1 190381698 PEAKNPWZBQKIJQ-GUBZILKMSA-N 270.398 3.412 0 50 CGAA CC(C)C1CCN([C@H](C(=O)O)c2ccc(F)cc2)CC1 573855834 YMNTVZHVBTWMNV-HNNXBMFYSA-N 279.355 3.319 0 50 CGAA CC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1 610524 OOFRDFJPGMPHHL-UHFFFAOYSA-N 269.304 3.237 0 50 CGAA COc1ccc(NC(C)(C)C(=O)N[C@H]2C=CCCC2)cc1 1506416554 HGCRWPZMJZBAML-ZDUSSCGKSA-N 288.391 3.111 0 50 CGAA COc1c(C)cc([C@H](C(=O)O)N(C)CC2CCC2)cc1C 1529162105 VXHFSPIJFMSFBT-OAHLLOKOSA-N 291.391 3.170 0 50 CGAA CCc1noc(NC(=O)c2cccc3cccnc23)c1C 1529178098 ICTQQGBNCUWPNU-UHFFFAOYSA-N 281.315 3.346 0 50 CGAA Cc1cccc(CNC2CCOCC2)c1Br 225537656 VBOAUNVLVOCUHE-UHFFFAOYSA-N 284.197 3.026 0 50 CGAA Cc1cccc(Cl)c1NC(=O)c1cncs1 148193415 IVMPJEDZVUCBDI-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA O=C(Sc1nc2ccccc2[nH]1)c1ccccc1 5060906 QSHHBCPWUVPVHG-UHFFFAOYSA-N 254.314 3.495 0 50 CGAA Cc1ccc(F)c(NC(=O)Cc2ccc(F)cc2)c1 13325528 JOLAEAHALQBODT-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA C[C@@H]1CN(C(=O)CSc2ccc(Cl)cc2)C[C@@H](C)O1 16579236 UYKIZJFVBMDDTF-GHMZBOCLSA-N 299.823 3.068 0 50 CGAA COc1ccc(Cl)cc1CNC[C@@H](O)c1ccccc1 19872465 OJKFIMNBRYKVMV-OAHLLOKOSA-N 291.778 3.172 0 50 CGAA CC1(C)CCCC(C)(C)N1C(=O)c1ccc(N)cc1 204628343 FFKQECVEQDUPEZ-UHFFFAOYSA-N 260.381 3.452 0 50 CGAA Cc1nc2ccc(-n3ccnc3-c3cncnc3)cc2s1 1857702962 KGIHCULKDLLHFA-UHFFFAOYSA-N 293.355 3.247 0 50 CGAA O=C(CSCc1ccc(F)cc1)NC1CCCC1 262671 ACGHAZSQRZIMSD-UHFFFAOYSA-N 267.369 3.118 0 50 CGAA CCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 8739552 WZAGORKCQNEQAY-UHFFFAOYSA-N 282.756 3.398 0 50 CGAA O=C(/C=C/CN1CCCC1)N1CCC[C@@H]1c1ccsc1 1875338205 PSLCYPJRRPPPEB-CSPWOOARSA-N 290.432 3.064 0 50 CGAA O=C(NC1CC(C2CCCCC2)C1)c1cnn(C2CC2)c1 888100498 UYUFOBMNFIFUMO-UHFFFAOYSA-N 287.407 3.307 0 50 CGAA CN1C(=O)O[C@]2(C)CC(C)(C)c3ccccc3[C@]12C 1430409 YLDLHAXVOSAMHE-CVEARBPZSA-N 259.349 3.424 0 50 CGAA Cc1ccc([C@H](C)C(=O)N[C@@H]2CC[C@H]3C[C@@H]3C2)cc1 2325754960 SGKMZCPFNBVEFS-ARLBYUKCSA-N 257.377 3.403 0 50 CGAA CC1(c2cc(NC(=O)c3ccc(C(F)F)o3)n[nH]2)CC1 2325770122 FLLCPKFGLSIKDM-UHFFFAOYSA-N 281.262 3.244 0 50 CGAA Cc1ccc(-c2cc(N)cc3c2OCCCO3)s1 2325773072 OPEALUWZBQJFSD-UHFFFAOYSA-N 261.346 3.467 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 51440 GAYGDDGJUCZGBU-NWDGAFQWSA-N 295.766 3.478 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc2snnc2c1 254516 AEYYFAVETZKCOT-JTQLQIEISA-N 295.367 3.283 0 50 CGAA Cc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 263905 WCSZRKNKSHFVRM-UHFFFAOYSA-N 287.812 3.213 0 50 CGAA CCN(CC)C(=S)SCc1ccc(C(=O)O)cc1 268710 CRJNLIRERMFRMT-UHFFFAOYSA-N 283.418 3.245 0 50 CGAA O=C(c1ccccc1)N1CCCn2c1nc1ccccc12 292902 QUUZBEZNWNMSLR-UHFFFAOYSA-N 277.327 3.087 0 50 CGAA CC(C)CNC(=O)Nc1ccc(Br)cc1 397225 YBVKKYOYCGWRBD-UHFFFAOYSA-N 271.158 3.227 0 50 CGAA O=C(OCc1c(Cl)cccc1Cl)c1cnccn1 618351 SVSVULHGBBNEJB-UHFFFAOYSA-N 283.114 3.140 0 50 CGAA CCOc1ccccc1C(=O)NCCc1ccc(F)cc1 860107 NYQVNXJMWNJEIY-UHFFFAOYSA-N 287.334 3.197 0 50 CGAA biogenic COc1ccc(NC(=O)c2csc(C)c2)cc1OC 1056098 LIEGGNVODMJLRQ-UHFFFAOYSA-N 277.345 3.326 0 50 CGAA CCCC[S@@](=O)c1sc2nc(C)cc(C)c2c1N 2501920 XTFXLQYDYOXQBZ-SFHVURJKSA-N 282.434 3.403 0 50 CGAA COC(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C 2563872 UJVYYFYNECMKRA-UHFFFAOYSA-N 275.304 3.211 0 50 CGAA O=C(O)c1cc(-c2cccs2)nn1-c1ccccc1 3886068 JLKPYSTVZVLINY-UHFFFAOYSA-N 270.313 3.299 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1Oc2ccccc2O[C@H]1C 4484397 PNPLXDJIYLEQKU-LRDDRELGSA-N 283.327 3.162 0 50 CGAA CCOC(=O)Cc1ccc(NC(=O)c2ccccc2C)cc1 4841346 MFVSREVZAYQSLO-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)NC2CCCC2)ccc1Cl 4842896 GAZIHJXFWHFDGZ-NSHDSACASA-N 281.783 3.475 0 50 CGAA COc1ccc(CNCc2ccc(F)c(F)c2)cc1OC 4997308 CTINJADJQLRGIM-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 6158808 MEGNFSYBTPBCQX-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCc2ccoc2)cc1 53020714 BEAUVKPSDBZLMZ-LBPRGKRZSA-N 275.373 3.385 0 50 CGAA CCc1ccc(CC(=O)Nc2ccc(OC)cc2)cc1 10701395 NINLVSSRVNBAMT-UHFFFAOYSA-N 269.344 3.439 0 50 CGAA O=C1CC[C@@]2(c3ccccc3)Nc3ccccc3N12 1626100 IIXONMQPWUMMAB-MRXNPFEDSA-N 250.301 3.092 0 50 CGAA CCN(Cc1c[nH]c(C)n1)Cc1cc(Cl)ccc1OC 55341359 KPCJLSSZPTYWPH-UHFFFAOYSA-N 293.798 3.402 0 50 CGAA COc1ccc(C(=O)CC(=O)c2ccc(C)cc2O)cc1 100435052 FDSWLEMPCDVWNG-UHFFFAOYSA-N 284.311 3.165 0 50 CGAA biogenic O[C@H]1CCN(Cc2ccccc2-c2ccc(F)cc2)C1 23398731 HICKXAAYVROJED-INIZCTEOSA-N 271.335 3.059 0 50 CGAA Cc1cc(CN2CCC[C@@H](c3ccn[nH]3)C2)cc(C)c1O 67871684 SCJVGSXGJNNLPN-OAHLLOKOSA-N 285.391 3.112 0 50 CGAA COc1ccc(Cl)cc1NC(=O)C[C@@H](C)n1cccn1 32498215 BBJSNGFZQDRHBB-SNVBAGLBSA-N 293.754 3.135 0 50 CGAA COC(=O)c1c(-c2ccccc2Cl)noc1C 167759 XJKXWSPETWYDLS-UHFFFAOYSA-N 251.669 3.090 0 50 CGAA COc1cc(C=O)ccc1OCc1cnc(Cl)s1 2574764 HUAKKYPJMHVFOH-UHFFFAOYSA-N 283.736 3.197 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)NCC1=CCCCC1 72437831 SQXKLHLCIXHEQQ-ZDUSSCGKSA-N 259.349 3.071 0 50 CGAA Cc1nc(C)c(C(=O)OC[C@@H]2CCOc3ccccc32)o1 155496400 AXHQOBUIDHJRAC-LBPRGKRZSA-N 287.315 3.015 0 50 CGAA Cc1ccccc1CC[C@H]1CCCN(c2ccnc(N)n2)C1 72426480 FWGIPSUOPCYXPQ-OAHLLOKOSA-N 296.418 3.216 0 50 CGAA CN(C)c1noc(-c2csc(C3CCCCC3)n2)n1 333747950 JPWVBXGKSLXMMD-UHFFFAOYSA-N 278.381 3.307 0 50 CGAA Cc1ccc([C@H]2CCCCCN2C(=O)CC2(O)CCC2)o1 336214814 GTOMWOOJRDWDLS-CQSZACIVSA-N 291.391 3.337 0 50 CGAA CCC1(NC(=O)c2cc3nc(C)ccc3o2)CCC1 174928666 UTWZTRHOLGIPFE-UHFFFAOYSA-N 258.321 3.199 0 50 CGAA CC[C@@H](c1ccncc1)N(C)Cc1cccc(C(=O)O)c1 263437449 VBMXMXRYWWZTDK-INIZCTEOSA-N 284.359 3.363 0 50 CGAA COc1ccc(C(=O)Nc2ccc(N(C)C)c(F)c2)cc1 48513974 ZCMOIHWOUOPNSE-UHFFFAOYSA-N 288.322 3.153 0 50 CGAA CC(C)Nc1ccc(-c2cccc(-c3ccnn3C)c2)nn1 97698727 CFWGEHACGVNUNJ-UHFFFAOYSA-N 293.374 3.364 0 50 CGAA C[C@H](O)c1nc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1 96150845 IAJBYCXZHFKGEQ-VIFPVBQESA-N 282.299 3.012 0 50 CGAA O[C@H]1CCCN(CCn2ccc3cc(Cl)ccc32)CC1 293050671 HTLKLZZNSOVUIA-HNNXBMFYSA-N 292.810 3.142 0 50 CGAA Oc1ccc(OC(F)(F)F)cc1-c1cnn2cccnc12 534646582 VXWRSNLMSYCAEX-UHFFFAOYSA-N 295.220 3.001 0 50 CGAA OCc1c(Br)ccc(Cl)c1Cl 263622697 ABGMWYMWAKJBLD-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA CC1(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)COC1 584903890 JIPUUZFUXUTQNJ-CYBMUJFWSA-N 293.794 3.083 0 50 CGAA O=C(NC1CCCCC1)N1CCC[C@H]1c1ccco1 15837774 KXOAVEFFDGBJDS-ZDUSSCGKSA-N 262.353 3.459 0 50 CGAA CCS(=O)(=O)c1ccccc1N[C@@H]1CC[C@@H](SC)C1 170604484 PZYGZCFGKDCLCI-VXGBXAGGSA-N 299.461 3.176 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N[C@@H]1CCC[C@@H](F)C1 574195533 XIRQHESGVLKVIL-ZIAGYGMSSA-N 298.789 3.462 0 50 CGAA CSc1cccc(C)c1NC(=O)Nc1cc(C)n[nH]1 192308127 XKSIUQRSWSCNST-UHFFFAOYSA-N 276.365 3.392 0 50 CGAA COc1cccc(C[C@H]2CCCN2Cc2cc(C)ncn2)c1 582217674 MCHPRKAGXFBRBC-QGZVFWFLSA-N 297.402 3.001 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3cc(Cl)ccc3Cl)C[C@@H]2C1 1800409745 KOWYSRFFGNGDFI-DDFAGTSDSA-N 286.202 3.196 0 50 CGAA Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)n1 67912 MZFJFKIXWCUODS-UHFFFAOYSA-N 294.326 3.347 0 50 CGAA CN(CC[C@@H]1CCOC1)Cc1cccc2cnccc12 1506422543 QDIGFJRKTWEXLL-CQSZACIVSA-N 270.376 3.093 0 50 CGAA O=S(=O)(c1ccccc1)c1ccc(Cl)cc1 155203 OFCFYWOKHPOXKF-UHFFFAOYSA-N 252.722 3.173 0 50 CGAA in-vitro Brc1ccc2[nH]cc(C3=CCNCC3)c2c1 3883734 FCKKUEPMSPRIAO-UHFFFAOYSA-N 277.165 3.307 0 50 CGAA in-vitro O=C(c1cc2ccccc2o1)N1CCC[C@]2(CCC[C@H]2O)C1 1704305411 VONBZLXYLUBYBY-SJLPKXTDSA-N 299.370 3.200 0 50 CGAA O=C(c1cc2ccccc2o1)c1cnc2ccccn12 4248584 MUBJBAYWBHJGBL-UHFFFAOYSA-N 262.268 3.312 0 50 CGAA CC[C@@]12C[C@H]1CN(CCOc1ccc(C)cc1OC)C2 1772817647 SSSPEXVWLCHZPG-YOEHRIQHSA-N 275.392 3.114 0 50 CGAA Cc1cccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)c1 5790452 OHZOCUNDRFGJGR-UHFFFAOYSA-N 293.326 3.343 0 50 CGAA Cc1occc1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1 12990031 DDDRRUREQDHKPG-UHFFFAOYSA-N 298.342 3.076 0 50 CGAA Cc1cc(C(=O)NCc2ccc(Cl)cc2)c(C)o1 16024442 VUTCQDICNLZXJL-UHFFFAOYSA-N 263.724 3.480 0 50 CGAA Cc1cc2ncn(Cc3noc(-c4ccco4)n3)c2cc1C 16838153 NQHCYPMLKRRNBK-UHFFFAOYSA-N 294.314 3.344 0 50 CGAA O=S1(=O)CC[C@]12CC1c3ccccc3C2c2ccccc21 16952644 KOSOJJJPNLFPQO-DAWZGUTISA-N 296.391 3.225 0 50 CGAA OCCNCc1ccc(-c2cnc3cccc(F)c3c2)cc1 1875251148 NUTCMZOBWZDRRE-UHFFFAOYSA-N 296.345 3.123 0 50 CGAA COc1ccc(-c2n[nH]cc2-c2nc(C)cs2)c(O)c1 18129260 NBRZCBZBWPOIPK-UHFFFAOYSA-N 287.344 3.223 0 50 CGAA C[C@H]1C[C@@H](C(=O)N[C@@H](C)c2cnccn2)CC(C)(C)C1 585130238 KZRLZNZISRSLRC-RWMBFGLXSA-N 275.396 3.116 0 50 CGAA C[C@@H]1CCCC[C@H]1NCc1nnc(-c2ccccc2)n1C 162327717 WMHWICNFRGYRJE-UKRRQHHQSA-N 284.407 3.150 0 50 CGAA Cc1cc(Oc2ccc(NC(=O)C3CC=CC3)cc2)n[nH]1 162609755 QJSQPFVZZVHAJO-UHFFFAOYSA-N 283.331 3.415 0 50 CGAA CNc1ccccc1CN[C@H]1C[C@@H](OC(C)(C)C)C1 902604655 OGXTXJCVPUBMSA-OKILXGFUSA-N 262.397 3.164 0 50 CGAA C=CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 1875375001 NPIFMCLOQDQLBR-HNNXBMFYSA-N 265.312 3.339 0 50 CGAA COc1ccccc1/C=C/c1ncc(Br)cn1 1875339808 ZDSUGLKPLHFDSI-VOTSOKGWSA-N 291.148 3.418 0 50 CGAA COc1ccc(-c2cccnc2)cc1NC(=O)[C@H]1C[C@@H]1C 1775999317 RYUHAUCQHUWDOU-FZMZJTMJSA-N 282.343 3.352 0 50 CGAA CC[C@H](NC(=O)[C@@H](CC(C)(C)C)NC)c1cccs1 387674189 QNCIDGMHFODAAC-NWDGAFQWSA-N 282.453 3.340 0 50 CGAA CC[C@]1(Cc2ccccc2)NC(=O)c2ccccc2O1 83275 CXVCOIDGWFPMBV-KRWDZBQOSA-N 267.328 3.158 0 50 CGAA Cc1cc(C)cc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)c1 2325864548 SKTDCEZJGBTAGC-PVUWLOKVSA-N 285.435 3.424 0 50 CGAA Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C 284262 DBKSCNINEZDXAU-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA in-vitro Cc1cccc(OCCn2c([C@@H](C)O)nc3ccccc32)c1 472312 FGSMWSCSSHDVID-CQSZACIVSA-N 296.370 3.477 0 50 CGAA COc1ccc(C2(C(=O)NC(C)C)CCCC2)cc1OC 612832 WRRAZMNKERJOCO-UHFFFAOYSA-N 291.391 3.040 0 50 CGAA CC(=O)Nc1ccccc1C(=O)OCc1ccccc1F 1074724 DLGVMMATQDABHM-UHFFFAOYSA-N 287.290 3.141 0 50 CGAA Cc1cccc(C(=O)O[C@H](C)CN2CCCCC2)c1 4552908 IMINSZZAJSJCJP-CQSZACIVSA-N 261.365 3.026 0 50 CGAA CS[C@@H]1CC[C@H](N[C@@H](C)CC(=O)N2CCCCCC2)C1 222112783 FFZBMJZKKZYUED-SOUVJXGZSA-N 298.496 3.041 0 50 CGAA Cc1nc(N2C[C@H](C)C[C@@H](C)C2)nc2c1C(=O)C[C@@H](C)C2 10156856 SBVDWOFDNDNJGU-QJPTWQEYSA-N 287.407 3.032 0 50 CGAA CCN(C(=O)[C@H]1CCOc2ccccc21)c1ccncc1 117665757 CJAVOYGAOZHPOB-HNNXBMFYSA-N 282.343 3.001 0 50 CGAA CCc1noc(NCc2cc(F)ccc2F)c1C 20910422 YQAUPVHOWLEUGZ-UHFFFAOYSA-N 252.264 3.436 0 50 CGAA Cc1nnc([C@@H](C)N2CCC[C@@H](Nc3ccccc3)C2)o1 246771045 QLCLXCLIESMJKC-IUODEOHRSA-N 286.379 3.016 0 50 CGAA COc1ccc(-c2cc(C)nc(C)c2)c(OC)c1OC 20205126 ICMCDUKMXBUATC-UHFFFAOYSA-N 273.332 3.391 0 50 CGAA FC(F)(F)c1ccc2c(c1)NC[C@@H]1CCCCN21 4052865 JCELKUKBVRGEGV-JTQLQIEISA-N 256.271 3.490 0 50 CGAA CC(C)[C@H]1CCCCN1CC(=O)Nc1ccc(Cl)cn1 117347109 GBBGIPCLOAOSFZ-CYBMUJFWSA-N 295.814 3.184 0 50 CGAA C/C(=C\c1ccco1)CN1CC[C@H](n2nc(C)cc2C)C1 65424060 GJIPQRPMZJOSPN-WQMJKPAKSA-N 285.391 3.443 0 50 CGAA CCCn1ccc(CNC[C@H](c2ccnn2C)C(C)C)c1 252488306 IOUQWHJAMIYLRD-INIZCTEOSA-N 288.439 3.161 0 50 CGAA Cc1n[nH]c2c1[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2 35537773 QZYVHCCEWSDDLU-SNVBAGLBSA-N 295.264 3.211 0 50 CGAA CCCCNC(=O)c1ccc(F)c(Br)c1 38537085 YFOVUPQZPZUAAS-UHFFFAOYSA-N 274.133 3.118 0 50 CGAA in-vitro CN(Cc1nnc(-c2ccccc2)o1)C(=O)C1CCCCC1 32497752 WHYKWGVSCKJNKH-UHFFFAOYSA-N 299.374 3.275 0 50 CGAA O=C(c1c[nH]nc1C1CC1)N1CC[C@H]1c1ccccc1F 364537846 MZMDBWSWPLZXCT-AWEZNQCLSA-N 285.322 3.013 0 50 CGAA O=C(O)[C@@H](CNCC1CCCCC1)c1ccccc1 71772772 AFTLGSSFENJIBS-HNNXBMFYSA-N 261.365 3.025 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2cncs2)CC12CCCC2 334766777 OPKMEDARROIACC-LBPRGKRZSA-N 264.394 3.184 0 50 CGAA C[C@@H](O)CNCc1ccc(Sc2ccccc2)cc1 125210192 WIMPFROPWAGGHJ-CYBMUJFWSA-N 273.401 3.308 0 50 CGAA Cc1nc(-c2nccn2[C@@H](C)Cc2cccnc2)co1 71774584 GNIFEJQZUOWFGI-NSHDSACASA-N 268.320 3.045 0 50 CGAA C[C@H]1CCCN(C(=O)Cc2ccc(Cl)cc2F)C1 72117790 CDXCIUHDFUONJC-JTQLQIEISA-N 269.747 3.280 0 50 CGAA c1cc(Cc2noc([C@@H]3C[C@@H]3C3CCCCC3)n2)no1 241965710 UVBLUCKHGJHNHR-CHWSQXEVSA-N 273.336 3.332 0 50 CGAA O=Cc1cccc(Br)c1C(F)(F)F 85652799 GNJZENBMBWRNAY-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA Cc1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 338175579 ORCAELGOZISCSM-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA O=C(O)c1ccc(C(=O)N2CC3(CC3)c3ccccc32)s1 238013741 ILVPBYBDWZGULD-UHFFFAOYSA-N 299.351 3.138 0 50 CGAA C[C@@H](c1ccccc1)N(C)Cc1nccn1C1CC1 252480632 CBQJJQRRGGLGIO-ZDUSSCGKSA-N 255.365 3.411 0 50 CGAA COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]3C=C[C@@H](c4ccccc43)[C@H]21 254744480 WDPYFHOOQMGQPX-UXJCHEOYSA-N 280.367 3.475 0 50 CGAA CC[C@@H]1CCCCN1Cc1nc(N)c2cc(C)ccc2n1 299762071 VLCNXJPDEKQEKE-CYBMUJFWSA-N 284.407 3.285 0 50 CGAA CCCCn1nc(CC(C)C)nc1Cc1ccncc1 822888656 BVNIVFDDDGDYRJ-UHFFFAOYSA-N 272.396 3.263 0 50 CGAA CCCCCC[C@H](C)NC(=O)[C@H]1CCCC[C@H]1C(=O)O 239203375 SFVCLPCFWLTRFX-MELADBBJSA-N 283.412 3.353 0 50 CGAA O[C@@H]1CCC12CN(C(c1ccccc1)c1ccccc1)C2 74938393 JMBMIGJCORKXEN-QGZVFWFLSA-N 279.383 3.233 0 50 CGAA in-vitro Oc1cccc(CCNc2ncnc3ccc(F)cc23)c1 170642800 CLHSKOVTKPLHAH-UHFFFAOYSA-N 283.306 3.129 0 50 CGAA CO[C@@H]1CCCC[C@@H]1OC(=O)Cc1cnc2ccccc2c1 170608808 OBNSANNEGISEQV-SJORKVTESA-N 299.370 3.278 0 50 CGAA Cc1cc(-c2nc(C(=O)N3CC[C@@H]4CCC[C@@H]43)co2)ccn1 649466548 QIYNBACMZMXCMW-WFASDCNBSA-N 297.358 3.060 0 50 CGAA Cc1ccc(C2(N[C@@H](C)Cn3nc(C)cc3C)CC2)cc1 1506396034 GEVVCCLXNQBGQF-HNNXBMFYSA-N 283.419 3.476 0 50 CGAA CO[C@@H](C)c1nnc(NC(=O)c2ccccc2Cl)s1 1529192405 VGXBQOGSYOURDN-ZETCQYMHSA-N 297.767 3.151 0 50 CGAA Cc1ncc(C)c(N(C)Cc2cccc3cnccc23)n1 1529197038 KBQJXRCZVDYBOX-UHFFFAOYSA-N 278.359 3.278 0 50 CGAA CC(C)COC(=O)c1ccccc1OC(=O)c1cccnc1 5102064 GYAGVEALAQJOOA-UHFFFAOYSA-N 299.326 3.114 0 50 CGAA COc1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1 5322007 LYTUKDJWEKDKLN-UHFFFAOYSA-N 293.326 3.338 0 50 CGAA Cc1ccc2nc([C@H]3CC(=O)N(c4ccccc4)C3)[nH]c2c1 5818443 ZIHGSSPHJYKXIA-ZDUSSCGKSA-N 291.354 3.392 0 50 CGAA FC(F)(F)c1ccc(N2CCC[C@H](NC3CCC3)C2)nc1 11661116 HXOAMHHVWJIOHO-ZDUSSCGKSA-N 299.340 3.211 0 50 CGAA Cc1ccc(N[C@H]2CCCN(Cc3cnn(C)c3)C2)cc1C 12198880 DVBLRVGQWNNTHW-SFHVURJKSA-N 298.434 3.113 0 50 CGAA O=Cc1ccc2cccnc2c1OC(=O)c1ccccc1 16696944 KYZXJWCLXRCVSV-UHFFFAOYSA-N 277.279 3.267 0 50 CGAA Cc1ccc(C(=O)NCCOc2ccccc2)cc1C 17850029 XDIWGKLAUFMLLR-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA CNCc1cccc(NC(=O)c2ccc(C)nc2C2CC2)c1 637809505 SIJBAFIIEDFVDN-UHFFFAOYSA-N 295.386 3.239 0 50 CGAA Cc1noc([C@@H](NCCSC(C)(C)C)C(C)C)n1 252484113 FOYBEUGLVFYZFA-NSHDSACASA-N 271.430 3.196 0 50 CGAA Cc1cc(Cc2nc(CC3(c4ccccc4)CC3)no2)no1 904146257 LVPKAHKFRYJODV-UHFFFAOYSA-N 295.342 3.231 0 50 CGAA O=C(Nc1ccc2c(c1)OCC2)N1CCC[C@@H]1C1CC1 1875277523 PEUONLLRWSTKBX-CQSZACIVSA-N 272.348 3.028 0 50 CGAA CC(C)c1ccc(-c2noc([C@@H]3NC(=O)[C@H]4CC[C@H]43)n2)cc1 1875291295 UMOPGEBSWREPKN-HZSPNIEDSA-N 297.358 3.057 0 50 CGAA Cc1cnc2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2c1 1875379711 VDSYUAMHGJZCGT-IFXJQAMLSA-N 268.360 3.016 0 50 CGAA c1cc2c(cc1-c1ccc3c(n1)CCCN3)CCN2 888095765 GCLHYLQZVZKQSL-UHFFFAOYSA-N 251.333 3.075 0 50 CGAA CN(CC(=O)NC1CCCCCC1)C1CCCCC1 13323124 FXTHFQUWYMEQGR-UHFFFAOYSA-N 266.429 3.090 0 50 CGAA O=C(O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 64870 NWXFIDVNZLATSM-UHFFFAOYSA-N 281.267 3.383 0 50 CGAA biogenic Cc1ccc(C(=O)c2ccccc2C(=O)O)c(C)c1 282268 WIJXLAAOWGSOMB-UHFFFAOYSA-N 254.285 3.233 0 50 CGAA COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1 407231 JRFZSUMZAUHNSL-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA endogenous,in-man CSc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1 462758 JVDPEMMZAJFRJG-UHFFFAOYSA-N 262.334 3.020 0 50 CGAA Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2 2554846 CUIMFHYVLPETHK-UHFFFAOYSA-N 266.304 3.159 0 50 CGAA O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCCCC1 3907618 MPRSEXIRMVUNOH-UHFFFAOYSA-N 288.322 3.497 0 50 CGAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)NC(C)(C)C 6747169 ZKASOGCYTYNTQB-UHFFFAOYSA-N 299.436 3.204 0 50 CGAA Cc1nc2sccn2c1CN(C)[C@H](C)c1ccccn1 65427742 KZEYIPDYQDCNQD-GFCCVEGCSA-N 286.404 3.292 0 50 CGAA CC1(C)CO[C@H](c2ccccc2)CN1Cc1nccs1 135034319 GNSDDEMPVXIEHM-AWEZNQCLSA-N 288.416 3.495 0 50 CGAA Fc1ccccc1-n1cnnc1CCNc1ccccc1 67472937 PRSCIIPKKJQEJU-UHFFFAOYSA-N 282.322 3.061 0 50 CGAA CC(C)=Cc1nc([C@]2(c3ccc(F)cc3)CCOC2)no1 67966056 BGOKAXRUTQVAJE-MRXNPFEDSA-N 288.322 3.338 0 50 CGAA OC[C@H]1CCCN(Cc2cccc3ccccc23)C1 23114837 UXGABAKZIQCAFX-AWEZNQCLSA-N 255.361 3.044 0 50 CGAA O=C(Nc1ccccc1)Nc1nc(Cl)cc(Cl)n1 40227 IXTQDTFRKZRVSC-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA O=C1CS[C@H](c2cccc(O)c2)N1Cc1ccccc1 4110165 QKQCYQIXDAZQGC-MRXNPFEDSA-N 285.368 3.166 0 50 CGAA Cc1cc(Cl)cc2c1NC(=O)C21SCCS1 30781638 KFGACRMVIUZRRL-UHFFFAOYSA-N 271.794 3.233 0 50 CGAA CCCc1nnc(S)n1-c1cc(Cl)ccc1OC 6391316 XAJMRHKEWBCSBQ-UHFFFAOYSA-N 283.784 3.171 0 50 CGAA CN(CC1CC1)C(=O)CNc1cccc2ccccc12 152326712 ALYHXUMYDTYKLO-UHFFFAOYSA-N 268.360 3.120 0 50 CGAA C1CCN(C2CC(N[C@H]3CCC34CCCC4)C2)CC1 335427941 DHCYHSLRVQBJEH-GPANFISMSA-N 262.441 3.316 0 50 CGAA CCc1noc(-c2cccc(NC(=O)C(C)(C)C)c2)n1 33012809 FQYCUHDWRUFQHO-UHFFFAOYSA-N 273.336 3.284 0 50 CGAA Cc1ccsc1C(=O)OCc1noc2c1CCCC2 241124168 JGBASAKLEQKXQA-UHFFFAOYSA-N 277.345 3.280 0 50 CGAA C[C@H]1CC[C@H](C)P1c1ccccc1C1OCCO1 43763981 JAKXTLMNIHPLEU-RYUDHWBXSA-N 264.305 3.410 0 50 CGAA CN(C)c1ccc(-c2ccc(F)cc2C(F)(F)F)nn1 426409301 KCTPWMVWPHSZTH-UHFFFAOYSA-N 285.244 3.368 0 50 CGAA CC(C)c1nc(Cc2cccc3ccccc23)n(CCO)n1 95387913 KYFLYQOBZAGSBG-UHFFFAOYSA-N 295.386 3.138 0 50 CGAA Clc1ccccc1Cc1cnc([C@H]2CCCNC2)o1 96032181 HGZUKNZHCSZNBV-LBPRGKRZSA-N 276.767 3.386 0 50 CGAA COC(=O)c1cccc(-c2ccc(C(=O)OC)c(F)c2)c1 97756899 BSFBXXBKSHGIIY-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA CCc1ccc(CN2CCC(c3cc[nH]n3)CC2)s1 539816521 PFAYPVGZPUASQR-UHFFFAOYSA-N 275.421 3.413 0 50 CGAA CCO[C@@H](CC)CNC(=O)Nc1ccc(Cl)cc1F 299761061 UDFJKMOUQBWYNA-JTQLQIEISA-N 288.750 3.416 0 50 CGAA CCN(CCOC)C(=O)Nc1ccc(-c2ccco2)cc1 299755548 BIVGHFAQWMWUMW-UHFFFAOYSA-N 288.347 3.447 0 50 CGAA Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2 44831707 CTNDGYOJDNSZMQ-UHFFFAOYSA-N 294.185 3.342 0 50 CGAA in-vitro Cc1[nH]nc(NCc2cnc3ccccc3c2)c1C 1560592969 ITTABQPCXAJOME-UHFFFAOYSA-N 252.321 3.187 0 50 CGAA COC(C)(C)C(=O)Nc1nc2c(Cl)cccc2s1 192174828 DJRWFFBYRPXYHC-UHFFFAOYSA-N 284.768 3.313 0 50 CGAA O=C(c1ccc2cccnc2n1)N1CCCCCCC1 585100199 GYCQHRVKJHSOKA-UHFFFAOYSA-N 269.348 3.036 0 50 CGAA C[C@H](NCCC[C@@H](C)O)C1(c2ccccc2)CCC1 1616035949 JYBIIDSPXNVJIN-CABCVRRESA-N 261.409 3.247 0 50 CGAA CC1(C)CCc2nnc([C@H]3CCO[C@@H]3c3ccccc3)n2C1 1616037419 AWFZLPDVXPMFAT-GOEBONIOSA-N 297.402 3.496 0 50 CGAA CCOc1ccc2[nH]c(SC[C@H](O)C(C)(C)C)nc2c1 305247 UZTFVFSEUWFUGN-ZDUSSCGKSA-N 294.420 3.461 0 50 CGAA O=C(CSc1nc2ccccc2[nH]1)N1CCCCCC1 146289 KYPNKTBXSHNOHN-UHFFFAOYSA-N 289.404 3.058 0 50 CGAA c1ccc2c(C[C@@H]3COC[C@H]3NC3CCCC3)ccnc2c1 1704299708 QWYWXKWJMQSSTA-DNVCBOLYSA-N 296.414 3.325 0 50 CGAA C[C@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2)C1 6731783 VLMXBZBWKHQTES-NSHDSACASA-N 266.772 3.010 0 50 CGAA COc1ccc(CCNCc2sccc2C)cc1 5019787 YRIJKVUQHCNGGC-UHFFFAOYSA-N 261.390 3.397 0 50 CGAA COC(=O)[C@@H](C(C)=O)C1c2ccccc2Oc2ccccc21 5495647 GRDYUEJHWUIHTC-INIZCTEOSA-N 296.322 3.302 0 50 CGAA COc1cc2c(cc1OC)CN([C@H]1CC[C@H](C)C1)CC2 5611391 QEQPVXMSEFTRIW-WFASDCNBSA-N 275.392 3.251 0 50 CGAA Cc1ncoc1C(=O)N1CCC[C@H](CCc2ccccc2)C1 12590355 LIJXWCNLNALSDN-MRXNPFEDSA-N 298.386 3.468 0 50 CGAA Cc1cc(C)c(C)c(OCCCCCN2CCOCC2)c1 19607393 BVTOEMZAORCVLC-UHFFFAOYSA-N 291.435 3.493 0 50 CGAA Cc1cccc(/C=C/C(=O)NCc2ccc(F)cc2)c1 2582803 YAKPDAKTTPFEHK-JXMROGBWSA-N 269.319 3.464 0 50 CGAA O=C(Nc1nc2ccccc2n1C1CCCC1)c1cc[nH]n1 133894714 IONNJZXIVLCSGM-UHFFFAOYSA-N 295.346 3.127 0 50 CGAA Cc1nc([C@@H]2CCCN([C@H]3CCC4(CCCC4)C3)C2)n[nH]1 2325774948 KGNTUXSMIQXMMI-CABCVRRESA-N 288.439 3.405 0 50 CGAA CC(=O)Oc1ccccc1C(=S)Nc1ccccc1 61532 UDAQYGZYSTUFFU-UHFFFAOYSA-N 271.341 3.400 0 50 CGAA CC[C@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1ccccc1F 88974 KSMOLWQSYVVEIW-SKDRFNHKSA-N 264.296 3.045 0 50 CGAA CC(=O)N1N=C(c2ccc(C)o2)C[C@@H]1c1ccc(F)cc1 305575 BWTAWTGHFNPBQQ-OAHLLOKOSA-N 286.306 3.425 0 50 CGAA Cc1ccc(OCC(=O)Oc2ccc(F)cc2)cc1 315218 BIDOIHGTWFWAHA-UHFFFAOYSA-N 260.264 3.119 0 50 CGAA O=C(Nc1ncccc1Cl)[C@@H]1C[C@H]1c1ccccc1 433193 WITSYBNZXHHDIT-NWDGAFQWSA-N 272.735 3.477 0 50 CGAA CCc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1 820980 YSSQOFFSTKULPW-UHFFFAOYSA-N 294.358 3.161 0 50 CGAA COc1ccccc1NC(=O)Nc1ncccc1C 869323 KHGCQSUOOFXVEL-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA O=CNc1c(-c2ccccc2)n[nH]c1-c1ccccc1 1512509 BQFCWNYFXGBXAG-UHFFFAOYSA-N 263.300 3.312 0 50 CGAA COC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1 2869881 QYZWPTURSZGGBS-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA O=C(O)c1cc(-c2ccccn2)nc2ccc(F)cc12 3757199 CCZYDBUGWRSEGG-UHFFFAOYSA-N 268.247 3.134 0 50 CGAA O=C(Nc1ccccc1)OC[C@@H]1CCCN2CCCC[C@H]12 4006936 OVSLXLJKOJXULE-GOEBONIOSA-N 288.391 3.500 0 50 CGAA biogenic O=C(c1ccccc1)N1CCC(N2CCCCCC2)CC1 4703407 ZCCHWMPGRXSXGS-UHFFFAOYSA-N 286.419 3.167 0 50 CGAA CN(C)CCOC(=O)Nc1ccc(Cl)c(Cl)c1 4774891 RDQTZDVYXYUELL-UHFFFAOYSA-N 277.151 3.104 0 50 CGAA CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccccc2)c1 6305044 CJXBCUWCYNRQKA-UHFFFAOYSA-N 296.370 3.467 0 50 CGAA Cc1cc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)cs1 6425389 VLJDEQSRCMFLSL-JTQLQIEISA-N 281.406 3.157 0 50 CGAA Cc1ccc(C23C[C@H]4C[C@@H](CC(CNCCO)(C4)C2)C3)cc1 100651725 YRDXIUVQCYSSBN-BEEJXANESA-N 299.458 3.415 0 50 CGAA COc1ccc(-n2nc(C)c3[nH]c(C(C)C)nc32)cc1 20390307 UNQNITRPXXVYOO-UHFFFAOYSA-N 270.336 3.189 0 50 CGAA Cc1noc([C@@H](C)N2CCC[C@H]2c2cccs2)n1 248038959 RYWJVZGCNYKZCX-KOLCDFICSA-N 263.366 3.338 0 50 CGAA Clc1ccccc1[C@@H]1CCN(Cc2ncc[nH]2)C1 65405162 IBDQHMIRDDDAIT-LLVKDONJSA-N 261.756 3.053 0 50 CGAA Cc1cc(N2CCC(O)CC2)nc2cc(Cl)ccc12 23634210 SXAHCSVNWYCFPZ-UHFFFAOYSA-N 276.767 3.158 0 50 CGAA CCc1ccccc1NC(=O)N1CCC[C@H]1c1cnn(C)c1 171508236 ACGCXILMAZSCAM-INIZCTEOSA-N 298.390 3.352 0 50 CGAA COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)c1c[nH]c2ccccc12 184647 JLQPDVREPCZMEG-QWHCGFSZSA-N 283.327 3.106 0 50 CGAA biogenic CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 4058441 VSCFCLMHARXISZ-UHFFFAOYSA-N 299.326 3.473 0 50 CGAA Cc1ccc2cccc(NC(=O)C34CCCN3CCC4)c2n1 253630173 VANOMLDDMHCZFG-UHFFFAOYSA-N 295.386 3.110 0 50 CGAA C[C@H](NCCC1OCCO1)c1cc2cc(Cl)ccc2o1 126920899 FDJSGMYYFABTPR-JTQLQIEISA-N 295.766 3.500 0 50 CGAA CCCc1nc(CN2C[C@@H](c3cccs3)C[C@@H]2C)no1 366647996 ZAYCHYILCGJSPN-RYUDHWBXSA-N 291.420 3.462 0 50 CGAA Clc1ccccc1OC1CCN(C[C@H]2CCOC2)CC1 72153630 RXVRUUPEBZTWOC-CYBMUJFWSA-N 295.810 3.220 0 50 CGAA Cc1ccc(-c2ccc(CN3CCOCC3)cc2)o1 215819433 KRGXESQBVCZCLG-UHFFFAOYSA-N 257.333 3.087 0 50 CGAA COCC(C)(C)N(C)C(=O)c1cccc(C)c1Cl 241897314 TXPNVDTWROMPJT-UHFFFAOYSA-N 269.772 3.145 0 50 CGAA Cc1ccc(C)c([C@@H](C)N(C)C(=O)c2c(C)nn(C)c2C)c1 338146909 LVJPONDRTKAFMS-CQSZACIVSA-N 299.418 3.487 0 50 CGAA CCc1ccc(CCCc2nc([C@@H]3CCOC3)no2)cc1 96162606 IBEUBGVYQIGPLZ-OAHLLOKOSA-N 286.375 3.311 0 50 CGAA Cc1ccc2sc(-c3nc4c([nH]3)CCNC4)cc2c1 97797376 YPJWASYBYMDUOT-UHFFFAOYSA-N 269.373 3.246 0 50 CGAA Cc1c([C@H](C)N)cnn1-c1cccc2ccccc12 91829271 BHFGQQDSCBQVKA-NSHDSACASA-N 251.333 3.354 0 50 CGAA CC(=O)c1ccc(-c2nc(C)nn2CC(F)(F)F)s1 95509721 BDCQIWVEQJBHAU-UHFFFAOYSA-N 289.282 3.080 0 50 CGAA CC(C)CCN1N[C@]2(C[C@@H](C)CC(C)(C)C2)NC1=S 334160850 NOKQQBMYOQHUOK-WFASDCNBSA-N 283.485 3.270 0 50 CGAA OCc1ccccc1-c1cccc(OCCn2ccnc2)c1 96137989 ZWLTYDJJWXUFEF-UHFFFAOYSA-N 294.354 3.121 0 50 CGAA CCOC(=O)c1c(F)cc(Cl)cc1Br 259841110 ALLDPJQVAMAMRY-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA Cc1ccc(-n2nc(C(=O)Nc3ccccc3)nc2C)cc1 261490587 LZGZMGZVXCDKCU-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA FC(F)Oc1ccc(Br)c(S)c1 263624813 ULOQRMFBEYDRFL-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA O=C(O)c1ccc(-c2ccsc2)nc1N1CCCC1 299764922 WRGZHZSOFXBUNF-UHFFFAOYSA-N 274.345 3.109 0 50 CGAA COCc1ccc(C(=O)NC2(Cc3ccccc3C)CC2)o1 299787864 SFITYCCJXBEELK-UHFFFAOYSA-N 299.370 3.240 0 50 CGAA CC[C@@H](C)CCNC(=O)c1ccc(C(C)C)nc1O 822601576 WXCQNYHHCGEYES-LLVKDONJSA-N 264.369 3.077 0 50 CGAA C[C@H](N[C@H]1CCCSC1)c1ccc(-n2ccnc2)cc1 132462666 OMKRJLMSBYDOJH-ZFWWWQNUSA-N 287.432 3.419 0 50 CGAA Cc1nc(CN[C@@H](CC(C)C)c2cccnc2)n(C)c1C 952967980 ISKFELZPAGWMGE-INIZCTEOSA-N 286.423 3.309 0 50 CGAA CC[C@H]1C=CCN1C(=O)Cn1c(C2CC2)nc2ccccc21 952860104 DVPINTVYWHRMCN-AWEZNQCLSA-N 295.386 3.091 0 50 CGAA Cc1cc(SC[C@@H]2CCCO2)nc(-c2ccccn2)n1 276832359 BEPSIJFLWYEYFY-LBPRGKRZSA-N 287.388 3.118 0 50 CGAA COCc1nc(C(=O)Nc2ccccc2C(C)C)co1 547834281 QFINRZQOMHSJFG-UHFFFAOYSA-N 274.320 3.197 0 50 CGAA Cc1nc([C@H]2CCCN2C(=O)c2c(C)noc2C)cs1 187128778 MQIKWCMYRKRSDQ-GFCCVEGCSA-N 291.376 3.034 0 50 CGAA COc1cc(Br)ccc1[C@@H](C)NC(=O)C1CC1 188891948 RDKPGSZTBPVDFG-MRVPVSSYSA-N 298.180 3.045 0 50 CGAA COc1ccc(-c2noc(-c3coc(C4CCC4)n3)n2)cn1 194891104 MBOPWJQDFRFJMQ-UHFFFAOYSA-N 298.302 3.063 0 50 CGAA CCCc1nc(C)cc(N[C@H](C)c2nc(C(C)C)no2)n1 1506403096 VTTUTWAZFJEWNY-LLVKDONJSA-N 289.383 3.417 0 50 CGAA COC[C@@H]1CCCCN1Cc1c(Cl)cncc1Cl 216161893 AFJHPMJFIULYMT-JTQLQIEISA-N 289.206 3.389 0 50 CGAA Cc1c(O)cccc1C(=O)N[C@H](C)c1ccsc1 125801945 ZKSWFMCOKAESGN-SNVBAGLBSA-N 261.346 3.253 0 50 CGAA Oc1cc(F)c(-c2ncc(Cl)cn2)cc1Cl 1772804669 CJTXEKWFISSBBO-UHFFFAOYSA-N 259.067 3.295 0 50 CGAA Fc1ccccc1-c1nnc(Cc2ccccc2)o1 5774014 VDWUICFCTWIDJA-UHFFFAOYSA-N 254.264 3.467 0 50 CGAA CC(C)(C)C(=O)Nc1ccc([Si](C)(C)C)nc1Cl 169794076 ZQGZINJHCZYAJD-UHFFFAOYSA-N 284.863 3.265 0 50 CGAA O=C(O)c1cc(-c2cc(Cl)ccc2Cl)[nH]n1 4244834 MFCQLXUIVVBPNY-UHFFFAOYSA-N 257.076 3.082 0 50 CGAA in-vitro CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1 123586821 GTPUGAHKVVJLLW-UHFFFAOYSA-N 287.392 3.160 0 50 CGAA Clc1ccc([C@@H]2CCCN2c2ncnc3n[nH]cc23)cc1 342825937 NCYZPQWRHYMPFS-ZDUSSCGKSA-N 299.765 3.348 0 50 CGAA COCCC1(C(=O)N[C@H]2CCCc3sccc32)CC1 160093932 SMXDFFUMQNBZFE-LBPRGKRZSA-N 279.405 3.058 0 50 CGAA NC1(CNC(=O)c2ccccc2C2CCC2)CCCCC1 911652876 XFDNLQFRHHYSFM-UHFFFAOYSA-N 286.419 3.346 0 50 CGAA CC[C@@H](C)[C@H]1NC(=O)N(c2cccc(C3(C)CC3)c2)C1=O 1875283116 GYDTVQPKAGVJGK-BXUZGUMPSA-N 286.375 3.209 0 50 CGAA c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)nc1 2231566 LWVTZFJLQSYOSF-UHFFFAOYSA-N 285.376 3.296 0 50 CGAA Oc1ncccc1-c1noc(-c2nsc3ccccc23)n1 2325762715 BTTQVWGTMSACIO-UHFFFAOYSA-N 296.311 3.114 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C 29939 FBQUKFJGZCFFHQ-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA COc1ccc(OC)c(NC(=O)c2ccc(F)cc2)c1 255658 VJEIFAFFAAIGLK-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA C[C@H]1CCC[C@H](C)N1NC(=S)Nc1ccccc1 305009 GUHFHYVLZXGTNK-RYUDHWBXSA-N 263.410 3.151 0 50 CGAA CC[C@@H](C)c1ccccc1NC(=S)NC(C)=O 342190 WWXSSFFZSQPJFL-SECBINFHSA-N 250.367 3.033 0 50 CGAA O=C(NCSc1nc2ccccc2o1)c1ccccc1 391343 KZXRODYYBMOODP-UHFFFAOYSA-N 284.340 3.307 0 50 CGAA CC(C)C(=O)Nc1ccc(CN2CCCCC2)cc1 528724 NKUJIDQPKBADLB-UHFFFAOYSA-N 260.381 3.267 0 50 CGAA CCCCOC(=O)c1c(N)sc2c1CCCC2 2086053 QESGUGGGWOUREU-UHFFFAOYSA-N 253.367 3.166 0 50 CGAA COCCn1nc(C2CCCC2)nc1CCC=C(C)C 2356135903 XXWBEGMODNSMKF-UHFFFAOYSA-N 277.412 3.481 0 50 CGAA Cc1nc(N2CCCc3ccccc3C2)c2nc(C)oc2n1 2356149083 JDZBVZHQLFSTBS-UHFFFAOYSA-N 294.358 3.187 0 50 CGAA Cc1nc2ccnn2c(NCC2=CCCCC2)c1C 2356151917 GSNRCUSVFYBGBK-UHFFFAOYSA-N 256.353 3.258 0 50 CGAA O=C1CC(C(F)(F)C(F)F)=Nc2ccccc2N1 4006127 FTEPRKYKUDXCEI-UHFFFAOYSA-N 260.190 3.002 0 50 CGAA COc1cccc(Nc2ccc(N3CCCCC3)nn2)c1 6703730 OOIPBIATMUMBMY-UHFFFAOYSA-N 284.363 3.219 0 50 CGAA O=C(NCCOc1ccc(Cl)cc1)c1ccccc1F 7270121 AYZAZIFQXVNMSM-UHFFFAOYSA-N 293.725 3.288 0 50 CGAA C1=CCN(Cc2ccccc2OCCCCn2ccnc2)C1 101139172 PGIWAPXDYFKSOT-UHFFFAOYSA-N 297.402 3.114 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101981099 ODUAOPXDJZBPJI-DARAHFNDSA-N 273.376 3.149 0 50 CGAA Cc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1 100015384 OKAQJPKEOQHKKY-UHFFFAOYSA-N 254.285 3.156 0 50 CGAA O=C(OC[C@H]1C[C@H]2C=C[C@H]1C2)c1cc2ccccc2oc1=O 100288336 KPJIVQONLORCJA-SGMGOOAPSA-N 296.322 3.162 0 50 CGAA CCc1ccc(Nc2nc(-c3cnnn3C)cs2)cc1 348971850 COSJOVZGTHLQPM-UHFFFAOYSA-N 285.376 3.245 0 50 CGAA Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 4840 VHOGYURTWQBHIL-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA biogenic,fda COc1cccc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12 315209 PZDUELMKZFMVKX-UHFFFAOYSA-N 296.278 3.197 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1 1304693 WWZWHMKDOILESF-NXEZZACHSA-N 259.330 3.431 0 50 CGAA C[C@H]1CN(c2ccc(F)cn2)C[C@@H](c2ccsc2)O1 252499947 SJVIKIADCLFBFS-GWCFXTLKSA-N 278.352 3.249 0 50 CGAA CC(C)c1nccn1[C@@H](CCn1cncn1)c1ccccc1 71771089 VMWLSKPUDXECOL-INIZCTEOSA-N 295.390 3.278 0 50 CGAA O=C(Cc1noc2ccccc12)Nc1cccc2ocnc12 357408744 CLFYADINWJJNRO-UHFFFAOYSA-N 293.282 3.150 0 50 CGAA Cc1ccccc1[C@H]1C[C@H](C)N(CCCC(=O)O)C1 151037033 VANHTFJPWGVERT-KBPBESRZSA-N 261.365 3.038 0 50 CGAA Cc1cc(NC[C@@H]2CCN(C3CC3)C2)nc2ccccc12 315102075 MLSUZTBZYOVRHH-AWEZNQCLSA-N 281.403 3.439 0 50 CGAA COc1ccccc1-c1ccc(NC[C@@H]2CCCCO2)nn1 71763558 SUXARGKIXHMHGI-ZDUSSCGKSA-N 299.374 3.133 0 50 CGAA O=C(CSC(F)(F)F)Nc1cccc(Cl)c1O 172357549 NABSISSXPMZIAH-UHFFFAOYSA-N 285.674 3.237 0 50 CGAA COc1ccccc1OC1CN(CCc2ccccc2)C1 72153085 XUYXSZMWRPMESQ-UHFFFAOYSA-N 283.371 3.001 0 50 CGAA C[C@@H]1CC[C@@H](c2nc(CCc3ccccc3)no2)O1 129426387 VVXOMTFKKRQVSH-YPMHNXCESA-N 258.321 3.095 0 50 CGAA NC(=O)[C@@H](c1ccccc1)N1CCC[C@H]1c1cccs1 241368007 MJHRTJGRYGQTPL-DZGCQCFKSA-N 286.400 3.112 0 50 CGAA Cc1n[nH]c(C)c1CC(=O)Nc1cccc2ccccc12 44803145 GWPHRARJSKCSJA-UHFFFAOYSA-N 279.343 3.361 0 50 CGAA COc1cccc(-c2ccc3c(n2)CCC3)c1OC 426691357 WLGSNBHTNVDEGV-UHFFFAOYSA-N 255.317 3.255 0 50 CGAA C[C@H](C(=O)O)N1Cc2ccccc2[C@H](c2ccccc2)C1 225448806 JFZPHBAXXWDSLA-DYVFJYSZSA-N 281.355 3.107 0 50 CGAA C[C@H](c1ccc(-c2ccncc2)cc1)N1CCOCC1 426475450 PFVVWLMNBXIPCV-CQSZACIVSA-N 268.360 3.142 0 50 CGAA CC[C@@H](C)c1ccccc1NC(=O)NCCc1c[nH]cn1 96153104 MKCJAWFUKZNPKT-GFCCVEGCSA-N 286.379 3.287 0 50 CGAA CC(C)(C)OC(=O)N1CCn2ccc3cccc(c32)C1 95742747 RIHZGAGJTRQKPW-UHFFFAOYSA-N 272.348 3.392 0 50 CGAA CCCCn1ccnc1[C@H]1CCCN(Cc2ccccn2)C1 95381045 HKPIHTCIJXYIDZ-INIZCTEOSA-N 298.434 3.458 0 50 CGAA CC(C)(C)OC(=O)CCc1ccc(Br)nc1 261506714 AGYPSVCBXPKDCF-UHFFFAOYSA-N 286.169 3.118 0 50 CGAA Cc1nnc(-c2ccccc2-c2cccc3ccnn23)o1 534587282 NGYQHQUPMVEIKN-UHFFFAOYSA-N 276.299 3.360 0 50 CGAA CC(C)(C)OC(=O)N1CCc2cc(N)ccc2C1(C)C 711604656 VKJRLBJQSSWYRH-UHFFFAOYSA-N 276.380 3.297 0 50 CGAA CCCc1nc(NCC[C@@H]2CCCCN2C(C)C)no1 670455914 YHLWFCGRFRNRGF-ZDUSSCGKSA-N 280.416 3.087 0 50 CGAA O=C(Nc1cccc(F)c1)[C@H]1CCc2ccccc2O1 1354110771 MZTGDOXAJVVAAX-OAHLLOKOSA-N 271.291 3.158 0 50 CGAA O=C(NCC1CC1)N1CC[C@@H]1c1ccc(Cl)cc1 170644653 GKWQEJWEDNHEBI-CYBMUJFWSA-N 264.756 3.206 0 50 CGAA OC1(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CCC1 656441714 NSCQQUSLTVPCEA-UHFFFAOYSA-N 298.173 3.032 0 50 CGAA Cc1ccc(CNC(=O)/C=C/c2ccccc2)cc1 449974 OIONZGDXWSDBHV-VAWYXSNFSA-N 251.329 3.325 0 50 CGAA Cc1cccc([C@@H]2CCCN(CCc3ncc[nH]3)C2)c1 1529186795 JZXWULCXGADVTM-MRXNPFEDSA-N 269.392 3.140 0 50 CGAA COc1ccc(CCNC(=O)/C=C/c2cccs2)cc1 474472 OLOAYESBOYEFCV-CMDGGOBGSA-N 287.384 3.129 0 50 CGAA CCCCc1nnc2n1C[C@@H](Cc1ccccc1)C2 1800411086 FBFUDVMZIKRXSL-AWEZNQCLSA-N 255.365 3.036 0 50 CGAA Cc1ccc(F)c(-c2ccc3c(c2)C(=O)NC3)c1F 1875386912 DRECFQXICXEJRR-UHFFFAOYSA-N 259.255 3.184 0 50 CGAA C[C@H]1CCC[C@H](/C=C/Nc2ccc(C(=O)O)c(O)c2)C1=O 1776111225 HPNWCUFVPULAMQ-IAYMVZNDSA-N 289.331 3.021 0 50 CGAA c1ccc2nn(Cc3nc4ccccc4s3)nc2c1 5519870 JYDGIMZTCRXYRA-UHFFFAOYSA-N 266.329 3.089 0 50 CGAA COc1cccc(CC[C@@H]2CCCN(Cc3c[nH]cn3)C2)c1 12304262 JBIIMGYAWFAADR-INIZCTEOSA-N 299.418 3.263 0 50 CGAA Ic1cccnc1OC1CCCC1 12359582 NSPQVGRIZQTEQH-UHFFFAOYSA-N 289.116 3.008 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C)cc1 13327678 WZQOAGANSCAFBL-NSHDSACASA-N 272.348 3.345 0 50 CGAA Cc1noc(C)c1C(=O)Nc1nc(C(C)(C)C)cs1 13330691 KIVHRASEWILSNG-UHFFFAOYSA-N 279.365 3.298 0 50 CGAA O=S(=O)(Cc1cccc(Cl)c1)NC1CCCCC1 16578642 KPOHMHAUADYVGM-UHFFFAOYSA-N 287.812 3.092 0 50 CGAA Cc1cc(NCc2coc(-c3ccccc3)n2)no1 19145942 KOOLONPQNOJYRP-UHFFFAOYSA-N 255.277 3.250 0 50 CGAA Fc1cc(Br)ccc1Br 409336 WNSNPGHNIJOOPM-UHFFFAOYSA-N 253.896 3.351 0 50 CGAA in-vitro c1cc(N2CCSCC2)ncc1[C@@]12CCC[C@H]1C2 1875304233 DMYJDBMOCRQWKE-SWLSCSKDSA-N 260.406 3.076 0 50 CGAA C=CC(=O)Nc1cnc(N2CCC[C@@H](CC)C2)c(C)c1 1775997690 PSEGEKYZHJTJMM-CYBMUJFWSA-N 273.380 3.141 0 50 CGAA C=CC(=O)N1C[C@H](C)Oc2cc(C(F)(F)F)ccc21 1776004155 HOXQIEVRTPKVJR-QMMMGPOBSA-N 271.238 3.005 0 50 CGAA Clc1snnc1CN1CC[C@H]2CCCC[C@H]2C1 250839073 LNVSGWZLTYQRTR-ZJUUUORDSA-N 271.817 3.204 0 50 CGAA O=C1c2ccccc2[C@@H]2CN(Cc3ccccc3)CC[C@@H]12 35103048 SSZYQCXXLLYBFN-MSOLQXFVSA-N 277.367 3.489 0 50 CGAA Cc1ccc(CN(C)C2=NC[C@@H](c3ccccc3)N2)cc1C 2325864404 NNEWIUNIXGVTGO-SFHVURJKSA-N 293.414 3.436 0 50 CGAA CC(C)CN1C(=O)c2ccccc2[C@@]1(O)Cc1ccccc1 86359 KATBHAOYBTWGDZ-IBGZPJMESA-N 295.382 3.186 0 50 CGAA Cc1ccc(C)c(OCC(=O)NC2CCCCC2)c1C 144476 PCDCOFCUJMVQKJ-UHFFFAOYSA-N 275.392 3.440 0 50 CGAA CC[C@]1(C)C[C@@](CC(=O)O)(c2ccccc2OC)CCO1 201920 ABEPXOJALBDJMU-IAGOWNOFSA-N 292.375 3.387 0 50 CGAA COc1ccc(C(=O)Nc2cc(C)c(C)cc2O)cc1 330840 JDVAIPFTMBHEHQ-UHFFFAOYSA-N 271.316 3.270 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C 401742 VSKSTBXHQWXIBI-STQMWFEESA-N 275.348 3.133 0 50 CGAA COc1ccc(CCNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 474424 KNAWZPVLZORTSV-MSOLQXFVSA-N 295.382 3.158 0 50 CGAA O=C1C[C@H](c2ccc(F)cc2)Cc2nc(NC3CC3)ncc21 1407540 NKMLTUZJSBYGHU-LLVKDONJSA-N 297.333 3.103 0 50 CGAA O=C(Cc1c(F)cccc1Cl)NCc1cccs1 2644828 XJOOKOGFQXDDIO-UHFFFAOYSA-N 283.755 3.400 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C)c1 2754826 TUVXBGLHYWSPRR-UONOGXRCSA-N 287.359 3.217 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@H](CN3CCCC3)O2)[C@@H](C)C1 4094086 FTLAMGAOAHIHBM-QUSNUVHPSA-N 279.424 3.062 0 50 CGAA COc1cc(CNCc2ccccn2)cc(Cl)c1OC 7274865 BGNLWAODRSYAML-UHFFFAOYSA-N 292.766 3.042 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)C[C@H](N1C[C@@H](CN)C[C@@H]1C)CC3 221910492 PTLMZEYXCKHWKI-RRFJBIMHSA-N 297.446 3.003 0 50 CGAA CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1CCCC[C@@H]1O 10543086 AYRAZZJFJBOSHA-CVEARBPZSA-N 289.419 3.360 0 50 CGAA Cc1nc(NCC[C@H](C)N2CCCC2)c2ccsc2n1 55368632 CTASQJQVGKWWMF-NSHDSACASA-N 290.436 3.286 0 50 CGAA Cc1ccccc1NN1C(=O)OC2(CCCCC2)[C@]1(C)O 4751541 VZOFKCZPGVPIHR-HNNXBMFYSA-N 290.363 3.186 0 50 CGAA O=C(O)c1cccc(-c2ccc(Br)cc2)n1 96980447 BXCFHQRYHLJPMZ-UHFFFAOYSA-N 278.105 3.209 0 50 CGAA c1ccc([C@@H]2CCCN(CCCn3cccn3)C2)cc1 20201217 ORWUVQVEPKLXFY-QGZVFWFLSA-N 269.392 3.153 0 50 CGAA CN(Cc1cccc(C(F)(F)F)c1)c1cnccn1 301101350 QQUTUPZKCXUPHF-UHFFFAOYSA-N 267.254 3.132 0 50 CGAA Cc1c(C#N)sc(Br)c1Br 79091984 QOWNWTDBNPQGSD-UHFFFAOYSA-N 280.972 3.453 0 50 CGAA C[C@H](Sc1ccc(Cl)cn1)C(=O)N1CCCCC1 253416128 VOCNZKAZPJNZLB-JTQLQIEISA-N 284.812 3.228 0 50 CGAA COc1ccc2ccc(C(=O)NCc3nccs3)cc2c1 432017890 KLJBXVQEEQUXKY-UHFFFAOYSA-N 298.367 3.235 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2C[C@@H]2C2CCCCC2)no1 155165740 NTGKISKTVTUOTL-OLZOCXBDSA-N 276.380 3.497 0 50 CGAA COc1cccc([C@H]2CCCCN2C(=O)c2cccn2C)c1 77424061 GKFIFQYYVVBCEI-MRXNPFEDSA-N 298.386 3.401 0 50 CGAA Cc1nc(NCCCCc2ccccc2)c2cnn(C)c2n1 72172476 FWKXYRSVFUSHJG-UHFFFAOYSA-N 295.390 3.107 0 50 CGAA COC1(CSc2nnc(-c3cccs3)n2C)CCC1 450758297 OFHGBPHPFBCQTI-UHFFFAOYSA-N 295.433 3.205 0 50 CGAA Cc1ccc(F)c(C(=O)N2CC[C@H](c3cccnc3)C2)c1 335361942 UINPLDVZUNWLJJ-AWEZNQCLSA-N 284.334 3.159 0 50 CGAA Cc1nn(C)c2c1[C@H](c1cccc3ccccc13)CC(=O)N2 72140676 BIBCNZBRLYVHGG-HNNXBMFYSA-N 291.354 3.356 0 50 CGAA C[C@@H]1CCC[C@H](C(=O)Nc2nc(O)c3ccccc3n2)C1 607490255 QNTJMMLGBMXBEB-MNOVXSKESA-N 285.347 3.100 0 50 CGAA COc1c(C(=O)Nc2cc(C)on2)sc2ccccc12 45068851 PPTMIIRTLIFSSW-UHFFFAOYSA-N 288.328 3.459 0 50 CGAA Cc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 44126797 MLMQWXQAEBJOAD-LSDHHAIUSA-N 291.391 3.080 0 50 CGAA CN(CCCNc1nnc(C(C)(C)C)o1)C1CCCC1 91643630 FGDDBLIQQAIJCZ-UHFFFAOYSA-N 280.416 3.044 0 50 CGAA C[C@@H](c1ccc(-c2cnn(C)c2)cc1)N1CCCC1 534585047 ZOLZPXVMFVCLTJ-ZDUSSCGKSA-N 255.365 3.244 0 50 CGAA Oc1cc(F)c(Br)c(Br)c1 263624161 NZMWJBLGMVYYBI-UHFFFAOYSA-N 269.895 3.056 0 50 CGAA c1ccc2oc(CCCN[C@H]3CCCSC3)nc2c1 534637830 MXNPUFRAFVIROG-LBPRGKRZSA-N 276.405 3.246 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1ccc(-c2ncon2)cc1 670436808 YZPRTCINKWMYBL-GFCCVEGCSA-N 289.379 3.030 0 50 CGAA Cc1cccc2nc(CCN(C)CC[C@H]3CC3(F)F)[nH]c12 670465626 NNAWNYPQQRFBIP-LBPRGKRZSA-N 293.361 3.391 0 50 CGAA CC1(C)C[C@@]1(CNc1ncc(F)cn1)c1ccccc1 952990815 TYHNEBWBJCSTAN-MRXNPFEDSA-N 271.339 3.396 0 50 CGAA CCCc1ccc(CNC[C@H](C(C)C)N2CCCC2)o1 952868936 FHGPNUQTUKUFCV-QGZVFWFLSA-N 278.440 3.442 0 50 CGAA Fc1ccc(-c2ccc(-c3ccncc3)nn2)cc1 952872051 IPBVSEIONQJTOV-UHFFFAOYSA-N 251.264 3.345 0 50 CGAA CC(C)/N=c1\ccccn1C(=O)C=C(C1CC1)C1CC1 206474463 LMUAYGMNGJRQSJ-FBMGVBCBSA-N 270.376 3.184 0 50 CGAA Cc1ccc2ncnc(NCCc3ccc(CO)cc3)c2c1 170064958 DJOADURVTDSGNC-UHFFFAOYSA-N 293.370 3.085 0 50 CGAA Cc1ccc(-c2nc(CNc3nnco3)cs2)cc1 170607182 WYIASBGGPAFHJG-UHFFFAOYSA-N 272.333 3.114 0 50 CGAA O=C(Nc1ccc(Cl)c(Cl)n1)C1CC=CC1 188928431 SWVOFVUJQNIRAM-UHFFFAOYSA-N 257.120 3.293 0 50 CGAA O=C(c1cccs1)N1CC2(CCOCC2)c2ccccc21 189833572 KTDVAEVONFVATO-UHFFFAOYSA-N 299.395 3.457 0 50 CGAA Cc1noc(C)c1C(=O)N[C@@H](C)c1cc(F)ccc1F 642017466 UBRDZIAEZOIYJQ-ZETCQYMHSA-N 280.274 3.061 0 50 CGAA Cc1c[nH]nc1C(=O)Nc1cnc(-c2ccccc2)s1 669613565 UPWDFXVLLLLIGI-UHFFFAOYSA-N 284.344 3.094 0 50 CGAA CC(C)Oc1cnccc1C(=O)N1CC(C)(C)[C@H]1C1CC1 1615582559 FSYFUIGFGHYGLP-OAHLLOKOSA-N 288.391 3.129 0 50 CGAA CC[C@@H](C)NC(=O)COc1ccc2ccnc(Cl)c2c1 1615587622 NXROCIPWJXQTHR-SNVBAGLBSA-N 292.766 3.182 0 50 CGAA CC(C)(C)C[C@H](Nc1cnccn1)c1cccnc1 1529158413 CBYFHGOLOXOJEM-ZDUSSCGKSA-N 256.353 3.461 0 50 CGAA CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 5477330 XFVIVGHXTDEZEP-CYBMUJFWSA-N 289.400 3.289 0 50 CGAA C[C@@H](c1ccccc1[C@@H](O)c1ccccc1)N(C)C 5008637 LISUDWGNQOAYJR-GUYCJALGSA-N 255.361 3.391 0 50 CGAA Cc1ccc2oc(C(=O)NCc3ccco3)cc2c1 11692908 OCKHXOHWDJBHDA-UHFFFAOYSA-N 255.273 3.264 0 50 CGAA CSc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1 11947705 BOOPAZVCCLLOFC-STQMWFEESA-N 293.388 3.238 0 50 CGAA Cc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@@H](C)O2 11968613 RHXBNXBKMXKYJP-CQSZACIVSA-N 283.371 3.484 0 50 CGAA Cc1ccnc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1 13208424 JAMPCXUCICAVDO-NSHDSACASA-N 290.750 3.449 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)Cn2cnc3ccccc32)c1 15860713 RURKTJYZLWLFRP-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA CC=C(C)c1nc([C@H]2CN(Cc3ccccc3)CCO2)no1 1857529473 JRNPUYZBTDYITR-OAHLLOKOSA-N 299.374 3.066 0 50 CGAA Cc1ccc(C2(O)CCN([C@H]3CCC(C)(C)C3)CC2)nc1 1857696791 CYXFHZQFYWFZCK-HNNXBMFYSA-N 288.435 3.252 0 50 CGAA Brc1ccccc1CN1CCCCC1 16123676 YHPWAILJEPQMRO-UHFFFAOYSA-N 254.171 3.435 0 50 CGAA in-vitro Cc1nccc(Nc2cnn(CC(C)C)c2C2CC2)n1 564060988 DFVGVBQVBNLESV-UHFFFAOYSA-N 271.368 3.259 0 50 CGAA NCCN[C@H](c1ccccc1)c1cccc(C(F)(F)F)c1 22917487 NBOQTNFQBDDHOV-OAHLLOKOSA-N 294.320 3.343 0 50 CGAA in-vitro CCOCCCC(=O)Nc1cccc2c(C)nccc12 904217495 IXFHEMCPBQZJAU-UHFFFAOYSA-N 272.348 3.298 0 50 CGAA Cc1cnccc1-c1ccc2c(c1)CC[C@]1(COC(=O)N1)C2 864535539 WROUYYWUZJYRJC-GOSISDBHSA-N 294.354 3.024 0 50 CGAA C[C@H]1CCCN(C(=O)Cc2nc(C3CC3)cs2)[C@@H]1C 952883558 PDTLZQNQVYWAKT-WDEREUQCSA-N 278.421 3.210 0 50 CGAA CC(C)[C@H]1C[C@@](N)(C(=O)Nc2cccnc2)c2ccccc21 952879480 ITYDTUAFQNACFK-QAPCUYQASA-N 295.386 3.018 0 50 CGAA CC[C@@H](CCOC)C(=O)Nc1cccc(-c2cncnc2)c1 1875297358 MROWOAIYZOMFKO-ZDUSSCGKSA-N 299.374 3.145 0 50 CGAA C[C@H]1CN(Cc2ccccc2C(F)(F)F)C[C@@H](C)O1 23114751 XCDRWLJRLCARGF-PHIMTYICSA-N 273.298 3.315 0 50 CGAA c1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12 52660 HJPMCRSXEXTVRQ-UHFFFAOYSA-N 289.294 3.278 0 50 CGAA Cc1cn2cc(-c3nc(C)[nH]c4nccc3-4)cc(Cl)c2n1 2325870666 JRTAFZLTDWZKDW-UHFFFAOYSA-N 297.749 3.494 0 50 CGAA O=C(c1cccnc1)N1CCC(Cc2ccccc2)CC1 29581 KHLYRLGWQPCXQI-UHFFFAOYSA-N 280.371 3.177 0 50 CGAA Cc1nc2cc(OCc3ccccc3)ccc2n1C 121633 OVCPPQNBPYUVDU-UHFFFAOYSA-N 252.317 3.461 0 50 CGAA S=C(NC[C@H]1OCCc2ccccc21)Nc1ccccc1 185041 RNMLWSKPMWWGMD-MRXNPFEDSA-N 298.411 3.287 0 50 CGAA CCOC(=O)[C@H]1CCCN(C(=O)CCC2CCCCC2)C1 213799 QYOWGXUUBPAZAE-HNNXBMFYSA-N 295.423 3.149 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1 284438 NUNOQWFQZCHJDF-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA CC[C@@H]1CCCCN1C(=O)[C@@H](C)Oc1ccccc1 443883 GFKKHIUFNFQGEU-ZIAGYGMSSA-N 261.365 3.245 0 50 CGAA Cc1ccc(C)c(OC[C@@H](O)CN2C[C@@H](C)C[C@@H](C)C2)c1 445623 HVITVSLACDLDPT-UXLLHSPISA-N 291.435 3.021 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1 615774 PWIYNYQZCMUDNH-UHFFFAOYSA-N 274.364 3.098 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)c1ccoc1C 1054176 VAHHSGYGKOSGNA-UHFFFAOYSA-N 255.317 3.489 0 50 CGAA C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(O)cc1 1423374 DZALGVXZZHDOSQ-SNVBAGLBSA-N 259.280 3.022 0 50 CGAA CCNCC1(c2ccc(OC)c(OC)c2)CCCC1 1831804 QIPNSJQHARFBRZ-UHFFFAOYSA-N 263.381 3.125 0 50 CGAA biogenic Cc1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 2390237 RQRJMOAEOYYTPV-UHFFFAOYSA-N 278.359 3.305 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CNC1CCCC1 4320488 NNSJFMSDVCESAL-VDHUWJSZSA-N 297.483 3.357 0 50 CGAA COc1cccc(-c2noc(-c3cccc(OC)c3)n2)c1 4857686 DOSPACHFJDJDRL-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA COc1ccccc1NC(=O)NCCc1ccc(F)cc1 6731162 JCFZWJVDUXQVOY-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA Cc1cccc(NC(=O)CN(C)C2CCCCC2)c1 7786526 ZEWQAWSSWPXDFB-UHFFFAOYSA-N 260.381 3.198 0 50 CGAA CCCN1CCC(NC(=O)c2ccc(Cl)s2)CC1 8130668 VZYBLMZQDZRTBS-UHFFFAOYSA-N 286.828 3.006 0 50 CGAA Cc1cc(C(=O)Nc2nc3cc(C)c(C)cc3s2)no1 9204921 PAEVRVRHNDFGEJ-UHFFFAOYSA-N 287.344 3.462 0 50 CGAA Cn1nc(-c2ccccc2)c2[nH]c(C(C)(C)C)nc21 20207490 QFCJNZDEBOQUNL-UHFFFAOYSA-N 254.337 3.261 0 50 CGAA Cc1nc(C)c(C(=O)N2CC[C@@H]2c2ccc(F)cc2)s1 67674909 FDYGCUQQSSMXBX-CYBMUJFWSA-N 290.363 3.486 0 50 CGAA CN[C@H]1CCN(Cc2cccc(-c3ccccc3C)c2)C1 469838781 PRPRMVGCALWLOB-SFHVURJKSA-N 280.415 3.456 0 50 CGAA CO[C@@]1(C)CCCN(c2ncc(C(F)(F)F)s2)C1 280468057 MTOKDBSUNQJQSD-JTQLQIEISA-N 280.315 3.167 0 50 CGAA Cc1ccc([C@@H](C)NS(=O)(=O)c2ccccc2)c(C)c1 370868 BKFLCURLCJBONK-CQSZACIVSA-N 289.400 3.343 0 50 CGAA CC(C)C(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 2561972 LGJRFRBKMCGEQG-UHFFFAOYSA-N 290.310 3.174 0 50 CGAA c1cc(-c2ccc(CN3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)o2)n[nH]1 71774766 OZTRPWUKFSAPBV-CUFDPUGPSA-N 283.375 3.148 0 50 CGAA CC1(C)CCCC[C@@H]1NCc1nc(-c2ccco2)no1 119785319 BDWNUELHYXDPIC-LBPRGKRZSA-N 275.352 3.388 0 50 CGAA CN(Cc1cscn1)Cc1cccc2cnccc12 183185263 FAXATIZOGAPGNO-UHFFFAOYSA-N 269.373 3.323 0 50 CGAA CC(C)(C)n1cc(C(=O)N2CCC=Cc3ccccc32)nn1 330106503 KYZCOVCVCTWJAE-UHFFFAOYSA-N 296.374 3.097 0 50 CGAA C[C@@H](NC(=O)c1ncccc1Cl)C1CCCC1 335030240 SWOCJTPEMFIVIE-SECBINFHSA-N 252.745 3.044 0 50 CGAA Cc1ccc(/C=C(\c2ccccc2)S(=O)(=O)O)cc1 43761470 HKCFURJDVVBMAK-RVDMUPIBSA-N 274.341 3.381 0 50 CGAA CN1c2ccc(Cl)cc2C=C(C(=O)O)[C@H]1C(F)(F)F 136776721 KZZNJUPPFLIVKP-JTQLQIEISA-N 291.656 3.189 0 50 CGAA C[C@@H](c1ccc(-c2ncccc2F)cc1)N1CCOCC1 426689873 NWNJGFKPOGNWRV-ZDUSSCGKSA-N 286.350 3.281 0 50 CGAA O=C(CCc1ccoc1)N[C@@H](c1ccccc1)C1CC1 177091594 YQHWYCMOZXNDAX-KRWDZBQOSA-N 269.344 3.480 0 50 CGAA CSc1cccc(CN2CCC[C@H](N(C)C)CC2)c1 97756396 UISIJOPYLHAIKN-HNNXBMFYSA-N 278.465 3.325 0 50 CGAA CCCCCC[C@H](C(=O)OCC)N1CCCCC1 96026392 SYHLDVISSBKQGI-CQSZACIVSA-N 255.402 3.374 0 50 CGAA O=C(OCc1ccccc1)N1CCC(CCCCO)CC1 90729953 ONJUEYJIUIRIBU-UHFFFAOYSA-N 291.391 3.198 0 50 CGAA C[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]32C)C1=O 257346389 ANHNBZJWTALDIZ-SOBZTRSMSA-N 250.382 3.179 0 50 CGAA CC(C)CCC[C@@H](C)NC(=O)N1CC(c2ccncc2)C1 534592668 HUWIKIKBTUQAQU-CQSZACIVSA-N 289.423 3.405 0 50 CGAA C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c2ccccc2S1 267977745 DYZFLUMUXONOEV-HKUMRIAESA-N 289.400 3.081 0 50 CGAA CC(C)C(=O)c1cccnc1NC(=O)OC(C)(C)C 725346667 VGKOKPJRSBUJJC-UHFFFAOYSA-N 264.325 3.267 0 50 CGAA O=C(Nc1ccccc1OC(F)(F)F)c1ccco1 13956559 SAFIQEKHISNDCX-UHFFFAOYSA-N 271.194 3.431 0 50 CGAA CCCCNC(=O)c1n[nH]c2c1C[C@@H](C(C)(C)C)CC2 888090781 URUZDRGZKIUBTL-NSHDSACASA-N 277.412 3.091 0 50 CGAA CCCCc1cc(=O)oc2c(C)c3c(cc12)[C@H](O)CCO3 888088344 OBWLMPGKDIRRQO-CQSZACIVSA-N 288.343 3.260 0 50 CGAA c1cncc(-c2cccc(CNc3ccon3)c2)c1 167770857 ROAHFVMODDPDPW-UHFFFAOYSA-N 251.289 3.349 0 50 CGAA Cc1ncc([C@H](C)Nc2cnn(CC(C)C)c2)c(C)n1 272014328 MJLNYNKRQGKSBF-LBPRGKRZSA-N 273.384 3.119 0 50 CGAA COc1cc(SC)ccc1N[C@H]1CCO[C@@H](C)C1 278484984 PCZHHGDHQWYJGZ-QWRGUYRKSA-N 267.394 3.397 0 50 CGAA C[C@H]1CC=CC[C@@H]1COC(=O)COC1CCCCC1 170625488 IAHZQWORAYOZLJ-UONOGXRCSA-N 266.381 3.481 0 50 CGAA Cc1c(Cl)cccc1CNC(=O)C[C@@H]1CC1(F)F 1857690002 RPRZESVLCUBZEA-SNVBAGLBSA-N 273.710 3.310 0 50 CGAA Cc1noc(C(C)C)c1NC(=O)N[C@@H](C)C(F)(F)F 931438197 PCRVOTHZHLDWIV-ZETCQYMHSA-N 279.262 3.179 0 50 CGAA CC(=O)c1ccc(OCc2ncc(C)o2)c(Cl)c1 119490527 UTSDVTDVFMGLMG-UHFFFAOYSA-N 265.696 3.418 0 50 CGAA COc1ccc2nc(SCC(=O)OC(C)(C)C)[nH]c2c1 4997596 MQUOYWOUCQETDB-UHFFFAOYSA-N 294.376 3.005 0 50 CGAA O=C(O)Cc1ccc(COc2ccccc2F)cc1 12359676 CIXXMMFJERWHEL-UHFFFAOYSA-N 260.264 3.032 0 50 CGAA C[C@H](Oc1ccc(F)cc1F)C(=O)NCc1ccccc1 12380687 WEXWEURSOAXIMH-NSHDSACASA-N 291.297 3.049 0 50 CGAA O=C(NCc1ccccc1Br)c1ccccc1 13327398 GRCKZGRFCIYDIN-UHFFFAOYSA-N 290.160 3.379 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)cc2F)C1 18174971 IHMJMEOZOMERQY-AOOOYVTPSA-N 268.307 3.475 0 50 CGAA Cc1sc(NC(=O)c2ccccc2F)c(C(=O)O)c1C 349872 DVKZCOQSFNMDRN-UHFFFAOYSA-N 293.319 3.455 0 50 CGAA CC1(C)CC(c2nc(-c3cc[nH]c4nccc3-4)no2)C1 351154977 NFVHHKFPJYULDN-UHFFFAOYSA-N 268.320 3.468 0 50 CGAA C[C@H]1CCN(C(=O)c2csc([C@@H]3CCCO3)n2)[C@@H](C)C1 152997293 WDIUWKPYLYUQOM-GVXVVHGQSA-N 294.420 3.255 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)N1CCCCC1 13709584 ZPDVBKKLVCVHPU-NSHDSACASA-N 267.756 3.120 0 50 CGAA COc1cnc(F)c(CNCCCOC2CCCCC2)c1 864095902 LWMGLFRTUYOUIQ-UHFFFAOYSA-N 296.386 3.058 0 50 CGAA Cc1csc(Cl)c1C(=O)N[C@@H]1CN(C)C2(CCC2)C1 1875298246 UBBOREDGNLNRRH-JTQLQIEISA-N 298.839 3.067 0 50 CGAA COc1ccccc1CCNCc1ccc(F)c(F)c1 19841301 SLJCPMCDHONHCN-UHFFFAOYSA-N 277.314 3.306 0 50 CGAA C[C@]1(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CC1(F)F 643428232 LAVMONZQWGGPSH-LLVKDONJSA-N 289.665 3.022 0 50 CGAA Cc1ccc2n[nH]cc2c1-c1ccc(N2CCC2=O)cc1 2325900187 OEIYITSXZVCPSF-UHFFFAOYSA-N 277.327 3.275 0 50 CGAA Brc1ccc(NCc2ccccn2)cc1 183685 VEBGCBOKYDSVHR-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)=[N+]1[O-] 300225 POUZIUKJORGKGB-UHFFFAOYSA-N 282.318 3.364 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)c1 393585 HGOCUIVFSFVMKK-GUYCJALGSA-N 289.375 3.461 0 50 CGAA CCCN(CCC)C(=O)Nc1cccc(OC)c1 395417 PYGUZEJYAKUCHD-UHFFFAOYSA-N 250.342 3.349 0 50 CGAA Cc1ccc(CS(=O)(=O)C2CCCCC2)cc1 399396 FXWFSYBNHNSFJK-UHFFFAOYSA-N 252.379 3.243 0 50 CGAA COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1C 528232 NNLFISDAWJEWSK-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CCC[C@@H](C)NS(=O)(=O)c1ccc2ccccc2c1 571575 XNKGUBRNYNBODF-GFCCVEGCSA-N 277.389 3.307 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1 578706 NYQSVHGNPAHQGP-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1 860037 FHDHTGFNDRKSRI-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA CN(C)CCOC(=O)/C(=C/c1ccccc1)c1ccccc1 1995791 FAEYKPJTNIFJLJ-OBGWFSINSA-N 295.382 3.332 0 50 CGAA COc1ccc([C@H](CCN)c2ccc(F)cc2)cc1 2453273 IYOIETVLDHFHQD-MRXNPFEDSA-N 259.324 3.315 0 50 CGAA COc1cccc(OCCCCn2ccnc2C)c1 2823528 CKAZPVIKVJOFQI-UHFFFAOYSA-N 260.337 3.059 0 50 CGAA Cc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)c(C)c1 4666951 BCPXNMCNWXJMEE-UHFFFAOYSA-N 298.795 3.007 0 50 CGAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(Cl)cc1 4866470 QKNMYOFSSVXBHW-UHFFFAOYSA-N 295.791 3.306 0 50 CGAA COc1cccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 6698253 JSTJTCRMCJIELR-RYUDHWBXSA-N 262.353 3.490 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2ccccc2C)cc1 6741434 MJIYVLHXQHCJGW-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA COc1cc(NC(=O)C2CCCCC2)cc(OC)c1OC 7668531 YAUNCTIWDIAWFL-UHFFFAOYSA-N 293.363 3.231 0 50 CGAA Cc1ccoc1C(=O)N(CCN1CCCCCC1)C(C)C 55360928 RXXWRRGCSRNCID-UHFFFAOYSA-N 292.423 3.315 0 50 CGAA Cc1c(F)cccc1-c1ccc(CNCCCN(C)C)o1 225392073 XGVNURMPIBMMJO-UHFFFAOYSA-N 290.382 3.435 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)Cc1ccc(F)cc1 9196833 WELCEBNCYZYYHE-GFCCVEGCSA-N 269.319 3.346 0 50 CGAA CC[C@H](CO)N(Cc1ccsc1)C(=O)c1ccsc1 55283147 QNZAEYSMFYTDTI-CYBMUJFWSA-N 295.429 3.223 0 50 CGAA c1cncc(CNCCCn2ccc3ccccc32)c1 20188690 HLPBVLUWAIIMQT-UHFFFAOYSA-N 265.360 3.216 0 50 CGAA COc1ccc(-c2cccc([C@H](C)N(C)C)c2)cc1CO 65418569 JZCSVOUYPWKKSX-ZDUSSCGKSA-N 285.387 3.477 0 50 CGAA CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1 2567536 OTYJRBJRMVNCQV-UHFFFAOYSA-N 254.285 3.094 0 50 CGAA c1ccc2c(c1)CC(N1CCC[C@@H](NCc3ccoc3)C1)C2 39393354 AEXARQCLUBEQFW-GOSISDBHSA-N 296.414 3.001 0 50 CGAA CC[C@H](N[C@@H]1CCCc2ccc(O)cc21)[C@@H]1CCCO1 252495258 OORMZNORCHDQOP-BBWFWOEESA-N 275.392 3.317 0 50 CGAA CC[C@H](N[C@H]1CCCc2ccc(O)cc21)[C@H]1CCCO1 252495261 OORMZNORCHDQOP-YESZJQIVSA-N 275.392 3.317 0 50 CGAA Cc1cccnc1[C@H]1CCC[C@@H](NCc2ncccc2O)C1 253429949 HFQHOIFSROHQOR-LSDHHAIUSA-N 297.402 3.307 0 50 CGAA CC(C)(C)n1cc(CN2CC[C@@H]2c2ccccc2F)nn1 328588816 QTXBBIHIUGLZKC-OAHLLOKOSA-N 288.370 3.119 0 50 CGAA COc1ccc2c(c1)OCC[C@H]2Nc1ncc(C)c(C)n1 362403579 VGGDKIXXIIKCMM-CQSZACIVSA-N 285.347 3.038 0 50 CGAA CCO[C@@H]1C[C@H](NC(=O)[C@H]2CCC[C@H](C)C2)C12CCC2 241942349 ULVLBOWBQZROGH-ZQDZILKHSA-N 279.424 3.277 0 50 CGAA CCc1nccc(-c2nccn2[C@@H](C)c2nc(C)cs2)n1 71681265 VNJQAVZRDFUFPQ-NSHDSACASA-N 299.403 3.277 0 50 CGAA CCC(=O)N(Cc1ccc(OC)cc1OC)[C@@H](C)C1CC1 282787507 PHRULTCOFNDQJW-LBPRGKRZSA-N 291.391 3.241 0 50 CGAA CCn1cc(NC(=O)c2cc(C(C)C)oc2C)cn1 285035493 FPVGOLMSWAWYEK-UHFFFAOYSA-N 261.325 3.180 0 50 CGAA C[C@@H](c1ccc(-c2ccc(C(N)=O)s2)cc1)N(C)C 426712286 YZKDBVHSLHGNBZ-JTQLQIEISA-N 274.389 3.137 0 50 CGAA CC(=O)c1c(-c2ccc(OC(F)(F)F)cc2)cnn1C 426508173 ZQTTZEGFARXXGK-UHFFFAOYSA-N 284.237 3.188 0 50 CGAA CN1CCC(NCCc2c[nH]c3ccc(Cl)cc23)CC1 177382580 KLFWOYZJBKTAIY-UHFFFAOYSA-N 291.826 3.048 0 50 CGAA c1cc(-c2cnn([C@@H]3CCCCO3)c2)c2cc[nH]c2n1 426544365 IPBFJSJDFTWJCQ-AWEZNQCLSA-N 268.320 3.126 0 50 CGAA CC(=O)n1ncc2c(OCc3ccccc3)cccc21 85224248 QSJAYNUXMYHEFZ-UHFFFAOYSA-N 266.300 3.275 0 50 CGAA Nc1cncc(CCCCOCc2ccccc2)c1 91691715 WCSRHQGHWVLFAB-UHFFFAOYSA-N 256.349 3.203 0 50 CGAA CC(=O)NCc1cccc(CCOc2ccc(F)cc2)c1 91426086 XMQAWOKRVBBJGG-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA CCC(=O)NCc1ccccc1CCOCc1ccccc1 91548699 JHHRLZKHTUYVJZ-UHFFFAOYSA-N 297.398 3.472 0 50 CGAA C[C@H](OC1CCCCCC1)C(=O)N1C[C@H]2CC[C@H]1C2 245773756 OBIFWUYLMXSSNW-IHRRRGAJSA-N 265.397 3.125 0 50 CGAA c1cc2c(cc1Cc1nnc([C@H]3CCOC3)o1)CCCC2 299746009 USGWZBGCVOBRHK-HNNXBMFYSA-N 284.359 3.043 0 50 CGAA CCC1=NO[C@@H](CN(C)Cc2cc(-c3ccccc3)no2)C1 252489013 JDQFELKNDHIMJQ-OAHLLOKOSA-N 299.374 3.328 0 50 CGAA CCn1ccnc1CNc1c(F)cccc1Cl 184528397 VAIGTTNJIRMXSS-UHFFFAOYSA-N 253.708 3.308 0 50 CGAA CN(C)Cc1cccc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 299755280 FNDZNJWYWFYXGL-HYVNUMGLSA-N 298.430 3.080 0 50 CGAA O=C(NCc1ccc2c(c1)CCCO2)c1cccn1C1CC1 299761646 YFGHGGNQJDETBG-UHFFFAOYSA-N 296.370 3.078 0 50 CGAA COc1ccc(Oc2ccc3c(c2)COC3=O)cc1 585681204 NZYIDPLXCSDPJJ-UHFFFAOYSA-N 256.257 3.158 0 50 CGAA C[C@@H](c1cc(F)ccc1F)N(C)Cc1occc1C(=O)O 652389193 BLHWXYDENLYOIR-VIFPVBQESA-N 295.285 3.449 0 50 CGAA C[C@@H](O)CCOc1ccc2ccnc(Cl)c2c1 1615587850 UBVDLHHAAGDOHM-SECBINFHSA-N 251.713 3.038 0 50 CGAA C1CCC(N2CCC(N3CCCCC3)CC2)CC1 243829 HKJAIQPCGIVDTK-UHFFFAOYSA-N 250.430 3.269 0 50 CGAA CC(=O)NC(C)(C)C[C@H](C)NCc1cccc(Cl)c1C 1506421278 IJJDIODVYOMRLV-NSHDSACASA-N 296.842 3.431 0 50 CGAA O=C(/C=C/c1ccccc1Cl)NCc1cccnc1 282792 UZAJKTADEDDFNT-BQYQJAHWSA-N 272.735 3.065 0 50 CGAA FC(F)(F)c1ccccc1I 1847415 IGZGUYVVBABKOY-UHFFFAOYSA-N 272.007 3.310 0 50 CGAA in-vitro COc1cc(C)c(Cl)cc1-c1csc(N)n1 3716810 QFESHQNQJGAFDQ-UHFFFAOYSA-N 254.742 3.363 0 50 CGAA in-vitro CSc1ccccc1C(=O)NCCCN1CCCCC1 13670909 KKMHONJNHYLKOM-UHFFFAOYSA-N 292.448 3.014 0 50 CGAA O=C1CC(c2ccccc2)CC(=O)N1Cc1ccccc1 16623044 QOUSZMRKBNBUCP-UHFFFAOYSA-N 279.339 3.119 0 50 CGAA CSc1cccc(NS(=O)(=O)c2ccccc2)c1 363448 JMAARJRIKOOOJR-UHFFFAOYSA-N 279.386 3.209 0 50 CGAA C[C@H]1CCN(C(=O)Nc2nc(C(F)(F)F)cs2)C1 225530203 DXTXDHKGCOFPIL-LURJTMIESA-N 279.287 3.036 0 50 CGAA CC(C)CCN(C)C(=O)c1cc2cc(Cl)ccn2n1 253405338 KZAXNDOUHHQZJU-UHFFFAOYSA-N 279.771 3.106 0 50 CGAA CN(Cc1nc(O)c2ccccc2n1)[C@@H]1CCC(C)(C)C1 680368922 RVXLAMISEKWCSK-GFCCVEGCSA-N 285.391 3.346 0 50 CGAA O=C(O)COc1ccc2cc(Br)ccc2c1 21955709 PYKIQIUJEIDVFD-UHFFFAOYSA-N 281.105 3.066 0 50 CGAA in-vitro Cc1c[nH]nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 368109713 PIFFFENSYQUSMH-ZDUSSCGKSA-N 296.374 3.239 0 50 CGAA NC(=O)c1ccc(NCCC2=CCCCC2)c(F)c1 585079691 FHJPJRMIGKVBMR-UHFFFAOYSA-N 262.328 3.227 0 50 CGAA c1ccc(-n2cc(CNC3CC4(CCCC4)C3)nn2)cc1 925523400 YQAXTPIGDYNNAW-UHFFFAOYSA-N 282.391 3.080 0 50 CGAA CC(C)c1nccn1Cc1nc2c(s1)CCCC2 71762768 ANUZQNXMHLEZFS-UHFFFAOYSA-N 261.394 3.390 0 50 CGAA CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O 20351567 NNRAQSNXAOYDHG-UHFFFAOYSA-N 277.408 3.471 0 50 CGAA CCOc1ccc(NC(=O)Cc2cccs2)cc1 30589 BDUHAWDXMLMHRY-UHFFFAOYSA-N 261.346 3.328 0 50 CGAA O=C(Oc1cccc(Br)c1)c1cccnc1 241604 LOYAGWFQZJNJMV-UHFFFAOYSA-N 278.105 3.063 0 50 CGAA COc1ccc2oc(C(=O)c3ccccc3)c(N)c2c1 77016 YRTNUSSKCYSRKK-UHFFFAOYSA-N 267.284 3.255 0 50 CGAA CCc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1 112242 XOHRGXSAZMCICP-UHFFFAOYSA-N 275.377 3.278 0 50 CGAA CC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 282987 ZIJBMAJWPRYAJS-UHFFFAOYSA-N 282.343 3.216 0 50 CGAA O=c1ccc(-c2ccco2)nn1Cc1ccc(Cl)cc1 4993408 XYPRBDLXZURXBQ-UHFFFAOYSA-N 286.718 3.205 0 50 CGAA O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1ccccc1 6747105 MOOLHEVLGZJBNT-KRWDZBQOSA-N 297.354 3.497 0 50 CGAA O=C1Nc2cccc(Cl)c2O[C@@H]1c1ccccc1 170621748 FMNHBIXLHVHHNH-GFCCVEGCSA-N 259.692 3.412 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2C1 100689741 ULIXKEMPGGYPKF-GASCZTMLSA-N 269.344 3.231 0 50 CGAA COc1ccc(/C=C/C(=O)Nc2ccccc2O)cc1 22170959 RZSRUQZHKRRCQS-DHZHZOJOSA-N 269.300 3.053 0 50 CGAA O=C(c1cc2c([nH]1)CCCC2)C(Cl)(Cl)Cl 116053473 NNFGBZPUPIKCAT-UHFFFAOYSA-N 266.555 3.446 0 50 CGAA CCCc1cc(C(=O)N2CCC[C@@H](CC)CC2)[nH]n1 117263607 RGVMROCGAOGYEB-GFCCVEGCSA-N 263.385 3.015 0 50 CGAA CN(C)CCN(C)Cc1ccc2c(c1)Cc1ccccc1-2 22586565 OMKBYZXNRRNTGX-UHFFFAOYSA-N 280.415 3.251 0 50 CGAA C[C@@H](Cn1cccn1)NCc1csc2c1CCCC2 67974940 BUKGJYZJUZJKAM-LBPRGKRZSA-N 275.421 3.002 0 50 CGAA CCCOc1cccc(C(=O)Nc2cccnc2)c1 37868748 CKMRFLFXSRXSRM-UHFFFAOYSA-N 256.305 3.123 0 50 CGAA C[C@@H](CN1CC(c2nc3ccccc3[nH]2)C1)C(F)(F)F 215917082 UPAJXXDVVZDCOL-VIFPVBQESA-N 283.297 3.161 0 50 CGAA O=C(N[C@H]1CCCCC12CCCC2)c1ccc2nc[nH]c2n1 361204827 YSIFMMHONJQBAG-AWEZNQCLSA-N 298.390 3.191 0 50 CGAA Cc1cccc(-c2nccn2[C@@H](C)Cn2nc(C)cc2C)n1 71759149 CMFXTLXOYBAGGY-HNNXBMFYSA-N 295.390 3.328 0 50 CGAA C[C@H](N)c1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1 335627926 WBLGKFUKPWXUAQ-KBXCAEBGSA-N 294.398 3.336 0 50 CGAA CCCn1ccnc1CN1CCCC[C@@H]1CCCOC 77302277 HQCHLGVWRSEMJP-OAHLLOKOSA-N 279.428 3.074 0 50 CGAA CC(C)SCCN1CCCC[C@@H]1CCn1cccn1 77525224 MAZXZRDRHXXDSJ-OAHLLOKOSA-N 281.469 3.269 0 50 CGAA CC(C)(C)OC(=O)n1cc(CC(=O)O)c2ccccc21 34572714 VRZTWLIBIMXVMR-UHFFFAOYSA-N 275.304 3.052 0 50 CGAA CC1=C(c2ccco2)CN(CCO[C@@H]2CCCCO2)CC1 374540316 WWHHUCVOJOIKOK-QGZVFWFLSA-N 291.391 3.302 0 50 CGAA CNc1cc(C)nc2c(C)c(-c3ccccc3)nn12 40216614 AUIOQTBTPXGVOJ-UHFFFAOYSA-N 252.321 3.055 0 50 CGAA COc1ncccc1-c1noc(C2CCC(F)(F)CC2)n1 241684855 QFTKDHARDUKOKT-UHFFFAOYSA-N 295.289 3.433 0 50 CGAA Cc1ccc2ncnc(N3CCCC[C@H]3c3cc[nH]n3)c2c1 289186150 SNCGKIGQGTXTIQ-INIZCTEOSA-N 293.374 3.393 0 50 CGAA CC1(C)CCCC/C1=C/C(=O)NCC[S@](=O)C(C)(C)C 131786403 SVOISFINFQCBQU-GHYICZDASA-N 299.480 3.176 0 50 CGAA Cc1sc(N)nc1-c1ccccc1Br 86831165 TZFQGFXMDMDFDF-UHFFFAOYSA-N 269.167 3.463 0 50 CGAA CCN(C)C(=O)c1ccc(-c2cc3ccccc3n2C)nc1 426488399 VFHQBDBCVDCUFA-UHFFFAOYSA-N 293.370 3.332 0 50 CGAA Clc1ccc(-n2cccn2)c(Br)c1 144633956 KUCIEXAFGWEGGB-UHFFFAOYSA-N 257.518 3.288 0 50 CGAA CCc1nnc(N2CCC[C@@H](c3ccccc3)CC2)o1 91780520 DEKXJHOFSQLLCV-CQSZACIVSA-N 271.364 3.406 0 50 CGAA C[C@@H]1C[C@H](OC[C@@H](O)CN2CCC[C@@H](C)C2)CC(C)(C)C1 245253807 GDTCYKNWOQXPNI-NCOADZHNSA-N 297.483 3.311 0 50 CGAA C[C@H](CCCO)CNC(=O)c1csc2ccccc12 295552946 XVJULVHGPVTGGH-LLVKDONJSA-N 277.389 3.040 0 50 CGAA CCCc1ccccc1NC(=O)N(C)CCc1cn[nH]c1 299795072 LRQUXYNHONLFFT-UHFFFAOYSA-N 286.379 3.069 0 50 CGAA COc1ncc(CN(Cc2ccc(C)cc2)CC(C)C)cn1 824852113 VOYBAJPHNBKCRH-UHFFFAOYSA-N 299.418 3.452 0 50 CGAA C[C@H](NC(=O)c1nn(C)c2ccccc12)C1=CCCCC1 820723411 YPCYCFHSKNUXJA-LBPRGKRZSA-N 283.375 3.192 0 50 CGAA Cc1cc2cc(C(=O)NCc3cccc(CO)c3)ccc2o1 828827590 LERJGHJSWKWSBJ-UHFFFAOYSA-N 295.338 3.164 0 50 CGAA Cc1cc(CN(C)Cc2cc(CC(C)C)on2)ccn1 670462234 XRGCFPOSAQKJTJ-UHFFFAOYSA-N 273.380 3.209 0 50 CGAA Cc1ccsc1CNc1cnc2c(c1)COCC2 679029639 WLHHOMPEFVILHO-UHFFFAOYSA-N 260.362 3.136 0 50 CGAA Brc1cncc(SCCN2CCCC2)c1 757209133 FYIZDGBJXRSSSI-UHFFFAOYSA-N 287.226 3.032 0 50 CGAA CCN(Cc1ccc2ccn(CC)c2c1)[C@@H](C)CCO 952869123 XOGPLAKFOHULEO-AWEZNQCLSA-N 274.408 3.254 0 50 CGAA FC(F)c1cncc(-c2ccc([C@H]3COCCN3)cc2)c1 629749018 UWYPDKSYHSFTGP-OAHLLOKOSA-N 290.313 3.347 0 50 CGAA CN(Cc1cccnc1)C[C@H]1CCN(C[C@H]2CC=CCC2)C1 190487738 WYRRBTMKGZQRJV-PKOBYXMFSA-N 299.462 3.192 0 50 CGAA O=C([C@@H]1CCCN1c1ccccc1)N1CCC12CCCC2 652568379 BOUCKYXBPHCCGX-INIZCTEOSA-N 284.403 3.201 0 50 CGAA Cc1ccccc1NC(=O)COc1ccccc1F 4870158 GHQNCXSMWVYGBX-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA O=C(N[C@H]1CCCN(C2CCCCCC2)C1)C1CCC1 12297716 HYFYLLCFGPZXTA-HNNXBMFYSA-N 278.440 3.090 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2ccccc2C)cc1 16577617 QVGKZRZFMKACSI-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA Cc1cncc(C(=O)N2CC[C@H]2c2ccc(F)cc2)c1 618048063 CZRBJKSWVPXBLI-HNNXBMFYSA-N 270.307 3.116 0 50 CGAA Cc1noc([C@H](C)NC(=O)CC2CCC(C)(C)CC2)n1 407964721 KPSTWCLNJZPVTG-JTQLQIEISA-N 279.384 3.162 0 50 CGAA CC(C)[C@H]1N(C(=O)c2cnc(C3CC3)[nH]2)CC12CCCC2 334772917 WUDSVOMJPJEDSG-CQSZACIVSA-N 287.407 3.328 0 50 CGAA FC1(F)CC[C@@H](c2nc(-c3cnc4ccccn34)no2)C1 585084183 FIAHPUYCHVAGIT-SECBINFHSA-N 290.273 3.287 0 50 CGAA C=CC(=O)N[C@@H](Cc1ccc(Cl)cc1)c1ccccn1 1120459332 IRFYQHOKMSAJRF-HNNXBMFYSA-N 286.762 3.321 0 50 CGAA Cc1nc2ccccn2c1-c1cccc(C(=O)O)c1 1875303358 QGNYUUMYGHWLIQ-UHFFFAOYSA-N 252.273 3.008 0 50 CGAA CC(=O)N1CC[C@@H](c2nc(C3CCCC3)cs2)C1 887280857 JXILJRFZGOLEBN-GFCCVEGCSA-N 264.394 3.137 0 50 CGAA COc1ccc2nc(NCC3CCN(C)CC3)sc2c1 20481892 VXKMOSJFDOSJMF-UHFFFAOYSA-N 291.420 3.059 0 50 CGAA CCn1cc(CNc2nc3ccc(OC)cc3s2)cn1 20539993 YXUVFDIRCWJRIC-UHFFFAOYSA-N 288.376 3.133 0 50 CGAA Cc1ccc(S(=O)(=O)[N@@]2[C@@H](c3ccccc3)[C@H]2C)cc1 2039087222 VFDVJMZURMPFOQ-KBRIMQKVSA-N 287.384 3.129 0 50 CGAA Fc1c(Cl)cccc1CN1CC[C@@]2(CCCNC2)C1 67789463 PRNSEIHSSWBGBF-OAHLLOKOSA-N 282.790 3.055 0 50 CGAA Cc1cnc(Nc2nccc3ccccc23)nc1N(C)C 2100473595 JGSMMXOZCTXASM-UHFFFAOYSA-N 279.347 3.143 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)cc1 2325863613 PYZSCGLDGUXXMQ-IJEWVQPXSA-N 271.408 3.116 0 50 CGAA C[C@H](NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2 306759 IZKTYTCJUNZBFM-LBPRGKRZSA-N 289.375 3.215 0 50 CGAA COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1 474372 AWUCUTCJQFHWTG-HUUCEWRRSA-N 297.354 3.446 0 50 CGAA CC(C)=CCC[C@@H](C)OC(=O)CN1CCCCC1 2297867 LRGZTGUWUGJADH-CQSZACIVSA-N 253.386 3.150 0 50 CGAA CC[C@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1 2558507 UPLYFPWQAFJFEP-NSHDSACASA-N 292.448 3.471 0 50 CGAA COc1cc(C(=O)O)ccc1OCc1ccccc1F 6697433 XWQXUUJFXKALNA-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA CCOc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101636189 SIUMOAMTBCIDJR-SLEUVZQESA-N 259.349 3.460 0 50 CGAA Clc1ccc2nc(-c3nc(-c4ccccn4)no3)cn2c1 20920305 LLUMHVQMPPUKAN-UHFFFAOYSA-N 297.705 3.100 0 50 CGAA COc1ccc(-n2cnc(-c3ccccc3)c2)cc1CO 65457235 WVVYKQZTTYLCLC-UHFFFAOYSA-N 280.327 3.040 0 50 CGAA CCc1ccc(-c2nccn2CCc2ccccn2)nc1 67854922 BIWRXUDIZALAHW-UHFFFAOYSA-N 278.359 3.145 0 50 CGAA Cc1ccc([C@@H]2CCN(CC3(O)CCC3)C2)c(C)c1 348332393 TWMNOAPTRYGFCO-OAHLLOKOSA-N 259.393 3.008 0 50 CGAA C[C@H](NC(=O)[C@H]1CCC(F)(F)C1)[C@H]1C[C@H]2CC[C@H]1C2 252491227 LJFYVEQYQDLBJC-PJSNJIKXSA-N 271.351 3.363 0 50 CGAA COC(=O)c1ccc(OCc2ccc(Cl)nc2)cc1 1386752 ZJTNXOUDKDJMKI-UHFFFAOYSA-N 277.707 3.101 0 50 CGAA Cc1ccc(-c2nc(=N)sn2Cc2ccccc2)cc1 1464744 IHDXJCXXANOVGO-UHFFFAOYSA-N 281.384 3.448 0 50 CGAA O[C@H]1/C(=C/c2ccccc2F)COc2ccccc21 4050585 GJYJXEUAXSRXAK-YHVDPYDOSA-N 256.276 3.335 0 50 CGAA CCCc1ccc(CN2CCC[C@@H](N(C)C)CC2)o1 72137170 GYPTUUZJFMUKKX-CQSZACIVSA-N 264.413 3.148 0 50 CGAA C[C@H](CCN1CCCn2cncc2C1)c1ccccc1 72143774 HNTCWAOUWAITFS-OAHLLOKOSA-N 269.392 3.283 0 50 CGAA COc1cc(F)cc(-c2ccc(C(=O)O)s2)c1 312427555 QTEYHQFKMXUJGF-UHFFFAOYSA-N 252.266 3.261 0 50 CGAA COc1ncc(Cl)c(NCc2cccc(Cl)c2)n1 131097826 OWYUZDHNTNDJHW-UHFFFAOYSA-N 284.146 3.404 0 50 CGAA CC[C@@H](c1ccccc1)[C@H]1CCCN1CCC(=O)O 237030255 VYBNCKBPAHUUQJ-LSDHHAIUSA-N 261.365 3.119 0 50 CGAA C[C@@H]1CCC[C@H]1CC(=O)N1CCCc2occc2C1 377408059 PGNKCVOZERANAW-OLZOCXBDSA-N 261.365 3.381 0 50 CGAA CSCCCNC(=O)[C@@]1(c2ccc(F)cc2)CC1(C)C 215839225 WSMADXDSZMBUHD-INIZCTEOSA-N 295.423 3.363 0 50 CGAA CSCc1ccc(C(=O)NCCc2ccc(C)o2)o1 221333900 HACWDTCZJAZEAK-UHFFFAOYSA-N 279.361 3.017 0 50 CGAA C[C@H](c1ccc(-c2ccnn2C)cc1)N1CCCC1 426737518 OAWHVZCLPQBMIH-CYBMUJFWSA-N 255.365 3.244 0 50 CGAA Cc1nccn1C[C@H]1CCCN1c1ncc(Cl)cc1F 267485996 IQODCMUFIKWZCA-GFCCVEGCSA-N 294.761 3.048 0 50 CGAA CN(Cc1cnccn1)Cc1ccc([C@@H]2CCCO2)s1 97775736 VWFRWJKEOSBWBB-AWEZNQCLSA-N 289.404 3.022 0 50 CGAA Cc1nc(C)c(C)c(C[C@H]2COc3ccccc3C2)n1 91746841 GNNGSGOLFZZGPQ-AWEZNQCLSA-N 268.360 3.196 0 50 CGAA N#C[C@@H](C=O)c1ccc(OCc2ccccc2)cc1 149337196 UUUFRPWSPYFXPB-HNNXBMFYSA-N 251.285 3.072 0 50 CGAA O=C(CCc1cn[nH]c1)N1CCCCC[C@@H]1c1ccco1 629967993 XUUNKPJQCZITMY-CQSZACIVSA-N 287.363 3.079 0 50 CGAA COc1ccc([C@@H](C)Nc2ncnc3c2CCC3)c(OC)c1 1348596699 YCODFXFFPRGSDW-LLVKDONJSA-N 299.374 3.156 0 50 CGAA Cc1oc(-c2cccs2)nc1CN(C)C1CCOCC1 14957031 DDTWPPDMJQJMQF-UHFFFAOYSA-N 292.404 3.322 0 50 CGAA COC(=O)c1cc(Br)cc(OC(C)C)c1 65337047 ITWYJGXJJZTWSQ-UHFFFAOYSA-N 273.126 3.023 0 50 CGAA in-vitro CC(C)c1nc(N2C[C@H]3CC[C@H]2C3)c2cc[nH]c2n1 631069083 LTLIBZPRJFSBKP-QWRGUYRKSA-N 256.353 3.070 0 50 CGAA CC(C)(C)c1cc(=O)n(Cc2ccc3c(c2)CCC3)cn1 585084787 HLRAWHKHRVKZRR-UHFFFAOYSA-N 282.387 3.078 0 50 CGAA Cc1ccc(CN[C@@H]2CCN(c3ccccc3)C2)nc1C 657000036 HUXRFWNSYSSPRB-QGZVFWFLSA-N 281.403 3.067 0 50 CGAA CC[C@@H](N[C@H]1CCCn2nccc21)c1ccccc1 657863807 WCSAEUVANRVDJJ-CABCVRRESA-N 255.365 3.459 0 50 CGAA CC1(C)CCc2nnc([C@H]3CCO[C@@H]3C(C)(C)C)n2C1 1616039309 ZIUOPAZJUCKKHY-AAEUAGOBSA-N 277.412 3.169 0 50 CGAA CC(C)NC(=O)c1ccccc1NC(=O)C1CCCCC1 13686668 BNUMZIURHOLQQB-UHFFFAOYSA-N 288.391 3.344 0 50 CGAA Cc1ccc(C(=O)N2C[C@H](C)C(=O)Nc3ccccc32)cc1 15671173 AMIFCJYQSNFSFX-ZDUSSCGKSA-N 294.354 3.230 0 50 CGAA O=C(Cc1c(Cl)cccc1Cl)Nc1ccon1 16603228 CGOPTKWYCMJBHC-UHFFFAOYSA-N 271.103 3.163 0 50 CGAA O=C(NCc1ccncc1)c1csc2ccccc12 16603579 JKBJSSOARLOFBO-UHFFFAOYSA-N 268.341 3.226 0 50 CGAA CC[C@@H](C)NC(=O)c1sc(-c2cccnc2)nc1C 16649521 RIGPMBIPXCQFLP-SECBINFHSA-N 275.377 3.042 0 50 CGAA Cc1cccc(C)c1N[C@@H](C)c1nc(-c2cnccn2)no1 19732180 COAAUNOSBPSSBU-LBPRGKRZSA-N 295.346 3.317 0 50 CGAA CCc1noc([C@H](C)N2CC[C@@H](c3ccccc3)C2)n1 229202978 ZJCCSZRTWYLARM-GXTWGEPZSA-N 271.364 3.183 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C 315352 RUYMRPOVTCNLOA-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA COc1ccccc1-c1noc(C[C@H]2C=CCC2)n1 109456518 QWRLKHFYSXGGMB-NSHDSACASA-N 256.305 3.254 0 50 CGAA Cc1cc(C[C@H](C)Nc2ccc(C(F)(F)F)cn2)n[nH]1 225590729 RMSDANNPRXXMSB-QMMMGPOBSA-N 284.285 3.175 0 50 CGAA CS(=O)(=O)Cc1ccccc1NC[C@@H]1CC[C@@H]2C[C@H]2C1 585091669 LLAGFZVWZCPNIQ-UMVBOHGHSA-N 293.432 3.079 0 50 CGAA CCn1ccnc1CN1CCCCC[C@H]1C(F)(F)F 904217450 GMKYZGDPGANRES-NSHDSACASA-N 275.318 3.210 0 50 CGAA O=C(Nc1ccccc1Cl)NC1CC2(CC2)C1 1875268592 IFBFETALMUTZFX-UHFFFAOYSA-N 250.729 3.404 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1cnc2c(F)cccc2c1 1875379857 YHTUTDWZVROFNB-DJJJIMSYSA-N 274.339 3.093 0 50 CGAA COc1ccc(CC[C@@H](C)NCc2ccncc2)cc1 23282491 UIMYDXHOAZNLNB-CQSZACIVSA-N 270.376 3.201 0 50 CGAA CO[C@@H]1CCC[C@H](NCCOc2ccc(F)cc2)CC1 885915989 KGLAAPNORQKVQJ-LSDHHAIUSA-N 281.371 3.142 0 50 CGAA Cc1cc(C)cc(OCc2nc(-c3cccnc3)no2)c1 432993 PRAHPDQAXGDKAQ-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA COC(=O)c1c(N)sc(C)c1-c1ccc(F)cc1 442798 KJVWDTHDCCQDFM-UHFFFAOYSA-N 265.309 3.231 0 50 CGAA C[C@H](CCc1ccccc1)NC(=O)Cc1ccccc1 453939 WOCGROGRPWVPJP-OAHLLOKOSA-N 267.372 3.367 0 50 CGAA COc1cc(C=O)c(Cl)cc1OC1CCCC1 466577 SJQWNHTYNOZYND-UHFFFAOYSA-N 254.713 3.483 0 50 CGAA CC(C)COc1ccc(Br)cc1C=O 616316 PZEZMIFLPKGDBB-UHFFFAOYSA-N 257.127 3.296 0 50 CGAA COc1cc(OC)cc(C(=O)NCCC2=CCCCC2)c1 1480338 PJVVSEVWIIDDAQ-UHFFFAOYSA-N 289.375 3.324 0 50 CGAA c1coc(CN2CCc3c([nH]c4ccccc34)C2)c1 2490800 ZRULTOBSPFDFOV-UHFFFAOYSA-N 252.317 3.319 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2C)cc1 6726425 BKMWALDMSJGKRM-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA COc1ccc2oc(=O)cc(CN3CCCCCC3)c2c1 6730272 VRBKHIWRUNODHM-UHFFFAOYSA-N 287.359 3.178 0 50 CGAA Cc1cccc(NC(=O)C(C)C)c1NC(=O)NC(C)C 6744757 OQAIJCXGQTZZMO-UHFFFAOYSA-N 277.368 3.119 0 50 CGAA CC1(CN2CCCN(C(=O)OC(C)(C)C)CC2)CCC1 225578715 DVPDERFZIFJRKM-UHFFFAOYSA-N 282.428 3.119 0 50 CGAA CC(C)c1nnc(NC(=O)c2ccc3ccccc3n2)s1 9337575 KESCXKMQVAUZRF-UHFFFAOYSA-N 298.371 3.462 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@]3(C)CC=CC[C@@]23C)cc1 101042947 JHDVUWWYNQYGJA-HZPDHXFCSA-N 291.416 3.114 0 50 CGAA OCCOc1cccc(-c2[nH]cnc2-c2ccccc2)c1 65527538 FWPYIFNWQZKJCU-UHFFFAOYSA-N 280.327 3.115 0 50 CGAA Cc1ccc(NC(=O)COc2cccc3nsnc23)cc1 28293253 XTHLCJACMGBBOA-UHFFFAOYSA-N 299.355 3.017 0 50 CGAA O=C(O)Cn1cc(-c2ccccc2-c2ccccc2)cn1 67934555 BBMXGSBNYNTJJA-UHFFFAOYSA-N 278.311 3.302 0 50 CGAA C[C@@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 114950 GAETUTRROLCBIE-DIFFPNOSSA-N 268.360 3.198 0 50 CGAA biogenic C[C@@H](Cc1ccsc1)n1ccnc1-c1nccn1C 71771359 LBRSBYCXSNDUAO-NSHDSACASA-N 272.377 3.149 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(F)cc1F 71745218 RFZPFNRDEAOMRM-INIZCTEOSA-N 295.329 3.027 0 50 CGAA Cc1ccc([C@@H]2C[C@@H](C)N(c3ccnc(N(C)C)n3)C2)cc1 486489924 QXPOXZYWVFETCE-GDBMZVCRSA-N 296.418 3.233 0 50 CGAA Cc1csc(Cn2ccnc2[C@H]2CCOC(C)(C)C2)n1 71752190 NNHNMMOJELJDJK-LBPRGKRZSA-N 291.420 3.369 0 50 CGAA O=C(c1ccc(N2CCCC2)c(F)c1)N1CCC[C@@H]1CF 334310688 GJGLNJLQPAQMME-CYBMUJFWSA-N 294.345 3.000 0 50 CGAA COc1ccc(-c2ncc3cc(O)ccc3n2)cc1 71782044 BPNMKINOAQNVIR-UHFFFAOYSA-N 252.273 3.011 0 50 CGAA Cc1ncc(C(=O)N(C)Cc2cc3ccccc3o2)s1 173925434 VPRAVZQPKRNNSQ-UHFFFAOYSA-N 286.356 3.470 0 50 CGAA CC(=O)c1cc(C(=O)NC/C=C(\C)CCC=C(C)C)[nH]n1 97474871 WBPHTVJOTYJWTH-XYOKQWHBSA-N 289.379 3.035 0 50 CGAA c1ccc2c(c1)COCc1nnc(C3CCCCC3)n1-2 141696232 STVMVRJCOBZXNE-UHFFFAOYSA-N 269.348 3.345 0 50 CGAA O=C(Nc1cc(F)ccn1)Oc1ccc(Cl)cc1 263625122 WYRQJYICMJJFKN-UHFFFAOYSA-N 266.659 3.485 0 50 CGAA Cc1ccc(OC2CCN([C@H](C)c3cnccn3)CC2)cc1 184560531 NWHVALHILPAYKJ-OAHLLOKOSA-N 297.402 3.389 0 50 CGAA C[C@]1(C(=O)NCc2ccc3sccc3c2)CCCO1 291335002 VYWSIUFOBXBMIZ-OAHLLOKOSA-N 275.373 3.087 0 50 CGAA COCCOc1cccc(-c2ccc(COC)c(F)c2)n1 1328606626 MQMFVNAJOQFCKL-UHFFFAOYSA-N 291.322 3.059 0 50 CGAA CCn1c(C)cc2cc(NC(=O)CCCC(=O)O)ccc21 952990861 XPEKKZCPLBLFNL-UHFFFAOYSA-N 288.347 3.163 0 50 CGAA O=C(Cc1ccc(F)cc1Cl)N1C[C@H]2CCC[C@@H]1C2 1565525144 UAQUGSZLXYMZCX-GXFFZTMASA-N 281.758 3.423 0 50 CGAA Fc1ccc(NCC[C@H]2CCCO2)c(OCC(F)F)c1 189674643 LNARZYCEPWZWLE-LLVKDONJSA-N 289.297 3.451 0 50 CGAA C[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1cnccn1 649411961 CTRLMIOAADEZSP-SECBINFHSA-N 297.387 3.143 0 50 CGAA Cc1cc(C)c2c(c1)CC[C@H]2N[C@@H]1CCN(C2CC2)C1 655717039 SYMDAOGRSPRLRZ-NVXWUHKLSA-N 270.420 3.117 0 50 CGAA FC(F)CCc1nc(C2(c3ccncc3)CCC2)no1 656034625 HAOAIJKKGZLCDP-UHFFFAOYSA-N 279.290 3.132 0 50 CGAA Cc1cc(NC[C@@H](C)c2nc3ccccc3o2)ncn1 747227389 NYZLVMVEZMAJCN-SNVBAGLBSA-N 268.320 3.142 0 50 CGAA C[C@H](c1ccc(C(=O)O)o1)N1Cc2cc(F)c(F)cc2C1 659796145 OPFCOXWLCUZOOH-MRVPVSSYSA-N 293.269 3.333 0 50 CGAA CCCC[C@H]1CN(C(=O)c2ccoc2C)C[C@@H](C2CC2)O1 1615738901 ANJVEMNANOANQW-HOCLYGCPSA-N 291.391 3.398 0 50 CGAA COc1ccccc1NC(=O)COc1ccc(C)cc1 444340 CEHMCVOWJJQSTE-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA Clc1cccnc1NCc1n[nH]c2c1CCCCC2 1506412476 YVWGNQTZYVWKHV-UHFFFAOYSA-N 276.771 3.339 0 50 CGAA COc1cc(F)c(CN(C)CC[C@H]2CCCCO2)c(F)c1 1506418317 PYKJELVGADZUOP-GFCCVEGCSA-N 299.361 3.364 0 50 CGAA CCCCn1ncc(C)c1NC(=O)c1cccn1C1CC1 1529159716 XZQHEPCHJNQQLP-UHFFFAOYSA-N 286.379 3.380 0 50 CGAA Cc1ccccc1Sc1c(C)c(C)nc2ncnn12 301581067 USHRVHNHBFYFKL-UHFFFAOYSA-N 270.361 3.201 0 50 CGAA C[C@@H](O[C@@H]1CCCCO1)C(=O)c1ccc(F)cc1F 136772665 PANPCCDZBDSJOU-NOZJJQNGSA-N 270.275 3.079 0 50 CGAA CO[C@@H]1CCCC[C@@H]1NCCc1c[nH]c2ccccc12 4891772 KJHFHAALQQNXMP-DLBZAZTESA-N 272.392 3.258 0 50 CGAA CC1(C)CC(=O)Nc2ccc(Br)cc21 35269828 FTRFIBKHXWYJAW-UHFFFAOYSA-N 254.127 3.069 0 50 CGAA in-vitro CC[C@H](OC(C)C)c1nnc2n1-c1ccccc1OC2 1772812244 DMHOHKSQVLFALW-LBPRGKRZSA-N 273.336 3.036 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)C(Cl)(Cl)Cl 12406935 CLCSJXSQAQEZGO-KNVOCYPGSA-N 258.576 3.146 0 50 CGAA COc1ccc(-c2cc(-c3ccccc3)[nH]n2)c(O)c1 13126405 MPNWPWDNLZRGBV-UHFFFAOYSA-N 266.300 3.458 0 50 CGAA COc1ccc([C@@H]2C[C@@H](c3ccco3)n3ncnc3N2)cc1 13131724 DXZRTRXSCVWZSL-KBPBESRZSA-N 296.330 3.026 0 50 CGAA aggregator C[C@H]1CCc2c(C(=O)Nc3ccon3)csc2C1 13746697 ILOAPIZYKOSZSK-QMMMGPOBSA-N 262.334 3.113 0 50 CGAA Cc1cccc(CS(=O)(=O)NCCC2=CCCCC2)c1 16579372 OKFGTUVPTDCNPK-UHFFFAOYSA-N 293.432 3.305 0 50 CGAA FC1(F)CCCN(c2cc(C(F)(F)F)ccn2)C1 169725706 UMNZYOHRCFNGBY-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1 156973362 ZIQIDYFQNGVITO-NWANDNLSSA-N 289.375 3.063 0 50 CGAA Cc1ccnc([C@H](C)N[C@H](C)Cc2cccc(O)c2)c1 353515241 HVDJEDQZSJKHDI-KGLIPLIRSA-N 270.376 3.377 0 50 CGAA CCc1nc(CN(C)[C@H](C(=O)O)c2ccsc2)cs1 583698846 RHERBYMYLZQEIL-LBPRGKRZSA-N 296.417 3.025 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)NCc1ccccc1 580035 IELVLJAYSPCRMY-INIZCTEOSA-N 269.344 3.160 0 50 CGAA COCc1cc(CN[C@H]2CCOC[C@H]2C(C)C)ccc1F 925098272 SXLHUXTUHBCYHA-RDJZCZTQSA-N 295.398 3.123 0 50 CGAA CC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1 19889623 RTOHSCUSPAOZPD-UHFFFAOYSA-N 286.341 3.231 0 50 CGAA CC(C)c1ccccc1O[C@H](C)C(=O)N1CCCC1 22530078 XVITYEBCILJERN-CYBMUJFWSA-N 261.365 3.200 0 50 CGAA OC[C@H]1CCCCN1Cc1ccc2ccccc2c1 23114986 KMBMKBBNGXLQPY-QGZVFWFLSA-N 255.361 3.187 0 50 CGAA CCS[C@@H]1CC[C@H](N(C)C(=O)c2cccc(N)c2)C1 178634496 AJJCFCXGQZMXMF-UONOGXRCSA-N 278.421 3.015 0 50 CGAA CC(C)c1nc(CN2CCCC[C@@H]2c2nccs2)no1 195372737 SVXNHFHMFNTYGH-LLVKDONJSA-N 292.408 3.377 0 50 CGAA O=C(Nc1ccc2c[nH]nc2c1)[C@@H]1CCC[C@@H](F)C1 335117213 PBWXCKNWGVSYFV-MWLCHTKSSA-N 261.300 3.030 0 50 CGAA Cc1oc2c(c1C(=O)Nc1ccc3c(c1)OCO3)CCCC2 35197 AURDIUMGIXBITN-UHFFFAOYSA-N 299.326 3.448 0 50 CGAA CC[C@H](COC)n1cc(-c2ccc(Cl)cc2)nn1 2325822618 FITHXFOHDGSYJJ-GFCCVEGCSA-N 265.744 3.196 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1ccccc1 102717 QFRRFICTWYOUEI-UHFFFAOYSA-N 269.300 3.116 0 50 CGAA O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 152523 DTCBMQPJQUFCSZ-UHFFFAOYSA-N 299.349 3.180 0 50 CGAA COc1ccc(O[C@@H](C)c2nc(-c3ccncc3)no2)cc1 514472 KJXJJJZSQUMJGQ-NSHDSACASA-N 297.314 3.280 0 50 CGAA CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1 549514 NPJZMKCENQXXTJ-UHFFFAOYSA-N 265.316 3.374 0 50 CGAA CCC[C@H](C)NC(=O)c1ccc(NC(=O)C(C)C)cc1 619876 YYGFHXPRCQZGJY-LBPRGKRZSA-N 276.380 3.200 0 50 CGAA O=C(Nc1c(Cl)ccc2nsnc12)c1ccco1 2438523 RBGLGXSJYLRXPN-UHFFFAOYSA-N 279.708 3.190 0 50 CGAA CCN(CC)Cc1c(C)oc(CC(C)C)c1C(=O)O 4726453 ZHBGRUVIKKZCJZ-UHFFFAOYSA-N 267.369 3.327 0 50 CGAA CCOC(=O)c1sc(-c2ccccc2F)nc1C 4843060 UDDIKFAFCHKLSL-UHFFFAOYSA-N 265.309 3.434 0 50 CGAA O=C(CCSCc1ccccc1)NCc1ccco1 4983016 NLFOFPKZNIOFIJ-UHFFFAOYSA-N 275.373 3.219 0 50 CGAA Cc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 6702730 GUIJAKOQGLAVHK-UHFFFAOYSA-N 284.315 3.045 0 50 CGAA CCN(CC)C(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 100495904 SEPIYIGRCCNMSI-HGWMRPEMSA-N 269.816 3.433 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H]2COc3ccccc3C2)c1 8112420 UFMAZLQMYXAUBY-OAHLLOKOSA-N 281.355 3.493 0 50 CGAA COc1ccc(C)cc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 225151702 UQXWVQQWSWTKNJ-AVGNSLFASA-N 259.349 3.378 0 50 CGAA Cc1nc(NC[C@H](C)c2ccccc2)c2nc(C)oc2n1 55413120 SDEAQTJXDIYSGS-JTQLQIEISA-N 282.347 3.450 0 50 CGAA c1csc(-c2noc(Cc3n[nH]c4ccccc34)n2)c1 20256258 WVAPRULWPCWUDO-UHFFFAOYSA-N 282.328 3.265 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)c1cnc(Cl)cn1 226551329 GENJTCSQINPIJC-UHFFFAOYSA-N 282.130 3.344 0 50 CGAA CC[C@H](C)n1nc(C(=O)Nc2ccc(C)nc2C)cc1C 330732344 LDYPCXZZSHNQEX-NSHDSACASA-N 286.379 3.427 0 50 CGAA O=C(Nc1cncc(F)c1)NC1CCCCCC1 281298704 DAOQHLUWYRBYEW-UHFFFAOYSA-N 251.305 3.065 0 50 CGAA O=C(O)c1ccc(-c2ccccc2C(F)(F)F)cn1 41384474 DNOFIVFIIQGFPD-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA in-vitro CCc1ncc(CNCC2(CC(C)C)CCC2)cn1 414380888 PHICHKREHRTRPS-UHFFFAOYSA-N 261.413 3.345 0 50 CGAA Cc1ccc(CN2CCC(Oc3ccccc3)CC2)nc1 156356886 IOJKLNVAGAJKAH-UHFFFAOYSA-N 282.387 3.433 0 50 CGAA Cc1nn(C)cc1CN1C[C@H](C(C)C)c2ccccc21 447097802 MSMBQNKXPQZKEI-MRXNPFEDSA-N 269.392 3.488 0 50 CGAA CC(C)[C@@H](c1ccccc1)c1nc(C2(N)CCC2)no1 261949753 NTZRDYXYKJJFJS-ZDUSSCGKSA-N 271.364 3.195 0 50 CGAA C[C@H](NC(=O)[C@@H]1CCC[C@@H]1CN)c1cccc2ccccc12 261938829 CZXLOPDGLJTQBD-JCKWVBRZSA-N 296.414 3.392 0 50 CGAA Cc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1cnc(C2CC2)nc1 131423924 QZSSHVKBMPVIRH-JKSUJKDBSA-N 293.370 3.405 0 50 CGAA Cc1cnc(C)c(N2CCC[C@H](c3nccn3C(C)C)C2)n1 95360551 JFMKWPQGJDBPJA-HNNXBMFYSA-N 299.422 3.255 0 50 CGAA CCS[C@@H]1CCC[C@H]1NCc1nc(C)cs1 252501893 UKNJYLILQHCCMR-GHMZBOCLSA-N 256.440 3.215 0 50 CGAA CCc1nc(C2(c3ccccc3F)CC2)n(CC)n1 823560465 CVVNKLGXJQOWCM-UHFFFAOYSA-N 259.328 3.079 0 50 CGAA Cc1ncc(-c2nc(-c3ccc(C(C)C)nc3)no2)c(C)n1 278032317 SJGNUFSDSALZRI-UHFFFAOYSA-N 295.346 3.329 0 50 CGAA CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)cc1F 639410628 VWOIHMRMTYCHFA-HNNXBMFYSA-N 286.306 3.118 0 50 CGAA CC(C)c1cc(NC(=O)c2ccnc(C3CC3)c2)n[nH]1 680009407 FUWFWBKDHBBPMM-UHFFFAOYSA-N 270.336 3.058 0 50 CGAA CCc1cnc(NC(=O)c2ccccc2OC2CC2)s1 563869368 QASAYAPYKZOJOH-UHFFFAOYSA-N 288.372 3.499 0 50 CGAA Cc1noc2ncnc(N(Cc3ccccc3F)C3CC3)c12 195507809 KXSACHSMTCDGRF-UHFFFAOYSA-N 298.321 3.234 0 50 CGAA C[C@@H](c1cccnc1)N(C)C(=O)N1CCC=C(Cl)C1 1616037619 DEOQDJLAKVBSJV-NSHDSACASA-N 279.771 3.023 0 50 CGAA Cc1nc(C(C)(C)NC(=O)[C@H]2CC2(C)C)sc1C 133530780 VOAFVJRYKMJDHO-SNVBAGLBSA-N 266.410 3.157 0 50 CGAA Cc1n[nH]c(=S)n1NCc1ccc(Cl)cc1Cl 5982121 UCRXCNGIQATXJY-UHFFFAOYSA-N 289.191 3.300 0 50 CGAA CSCCC(=O)N[C@H]1CCCN(C2CCCCCC2)C1 12195016 BKHQYQKPAZNUKQ-AWEZNQCLSA-N 298.496 3.043 0 50 CGAA Cc1ccc(CNC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1 2890930 IWTTVDGBGHIXEW-RBUKOAKNSA-N 299.414 3.397 0 50 CGAA Cc1nn(C)cc1CC(=O)N(C)[C@@H](c1ccccc1)C(C)C 448963395 BJSLWYHALRJYEF-GOSISDBHSA-N 299.418 3.127 0 50 CGAA Cc1noc(C(C)C)c1NC(=O)c1ccc2nc[nH]c2c1 900676097 XTRSQGBPZAKLHI-UHFFFAOYSA-N 284.319 3.235 0 50 CGAA O=C(C[C@H]1CCCC1(F)F)Nc1nc2ccc(F)cc2[nH]1 935699761 YNCKUHNRHVWFBO-MRVPVSSYSA-N 297.280 3.466 0 50 CGAA O=C(O)c1ccc(-c2cccc3cnccc23)c(O)c1 236468620 PPJKQAIRBMDWNW-UHFFFAOYSA-N 265.268 3.306 0 50 CGAA O=C1N=CC=C[C@H]1c1noc([C@@H](F)CC2CCCCC2)n1 1875270392 CWMLSPAISVKSFA-RYUDHWBXSA-N 291.326 3.301 0 50 CGAA Cc1noc(C)c1CCN[C@H](C)c1ccc(F)c(O)c1 1875285678 WAFNHOSXXJEOLE-SECBINFHSA-N 278.327 3.029 0 50 CGAA Cc1nc(-c2ccccn2)cc(=NCc2cc(C)oc2C)[nH]1 1875255357 HTWPPJGOAAJVFO-UHFFFAOYSA-N 294.358 3.091 0 50 CGAA COc1ccc2nccc(N3CCC[C@H]4C[C@H]43)c2c1 1875328332 LTACRYJEQPFZGA-MEDUHNTESA-N 254.333 3.232 0 50 CGAA c1cn2c(n1)CC[C@H](CN[C@H]1CCC[C@H](C3CC3)C1)C2 328625860 DOLYOCWWCWVMTO-KBMXLJTQSA-N 273.424 3.004 0 50 CGAA O=C(Nc1ccc2c[nH]nc2c1)[C@H]1CCC[C@H](F)C1 335117214 PBWXCKNWGVSYFV-ONGXEEELSA-N 261.300 3.030 0 50 CGAA C[C@]1(O)N(Nc2ccccc2F)C(=O)OC12CCCCC2 4784100 FNZNDRPBFCIJNW-CQSZACIVSA-N 294.326 3.016 0 50 CGAA OCCNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 2291511 YKQYBJKPSXUFHR-UHFFFAOYSA-N 299.761 3.354 0 50 CGAA CC(=O)N(C)c1ccc(NCc2ccnc3[nH]ccc23)cc1 2325854084 NTMBOIRMEGYMIR-UHFFFAOYSA-N 294.358 3.158 0 50 CGAA Cc1sc(NC(=O)c2ccccc2)c(C(=O)O)c1C 97789 HTBXMKTUPNCXIJ-UHFFFAOYSA-N 275.329 3.315 0 50 CGAA C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1 200920 HBXCANPHKBFHMH-NSHDSACASA-N 265.316 3.054 0 50 CGAA Cc1cccc(OC[C@H](O)Cn2c(C)nc3ccccc32)c1 242714 LQKSWLPWFQMBHO-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1 294600 WVNFLKSULHJUSV-WMLDXEAASA-N 295.338 3.238 0 50 CGAA Cc1c(C=O)c2ccccc2n1CC(=O)N1CCC(C)CC1 310133 BOKFPTPAAQLKSQ-UHFFFAOYSA-N 298.386 3.021 0 50 CGAA O=C(CSC1=NCCS1)c1ccc(Cl)cc1 432098 MKBJBPCBPAJWIV-UHFFFAOYSA-N 271.794 3.359 0 50 CGAA Cc1cc(C)cc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)c1 2378366 GCQWXCCUUDOPHV-UONOGXRCSA-N 260.333 3.377 0 50 CGAA CCN(CC)S(=O)(=O)c1ccc2cc(C)ccc2c1 4302592 UOJXKPCEWZGDIT-UHFFFAOYSA-N 277.389 3.179 0 50 CGAA C[C@@H]1CCc2c(-c3n[nH]c(=S)n3C)csc2C1 8241287 VBOIFDWYRLZSDB-SSDOTTSWSA-N 265.407 3.331 0 50 CGAA CC[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NC 8723110 SPDOQPISDSHYPP-INIZCTEOSA-N 269.344 3.257 0 50 CGAA O=C(CCCc1ccccc1)Nc1cnc2n1CCCC2 67869071 ASRQDVDVJLWWKI-UHFFFAOYSA-N 283.375 3.181 0 50 CGAA O=C(O)CC[C@@H](O)c1ccc(-c2ccccc2)cc1 20217946 NJGRSTRMISTCEB-OAHLLOKOSA-N 256.301 3.252 0 50 CGAA CCCCCc1cc(OC)c(C[C@H](C)N)cc1OC 27759564 VLJORLCVOAUUKM-LBPRGKRZSA-N 265.397 3.326 0 50 CGAA in-vitro O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCCc1ccccc1 250826710 XUDDYEXPAAEDAZ-ZACQAIPSSA-N 287.403 3.337 0 50 CGAA O=C(c1cscn1)N1CCC[C@H]1CCc1ccccc1 171284451 OHUJPSUGGLJSMY-AWEZNQCLSA-N 286.400 3.381 0 50 CGAA CC1CCC(OCC(=O)NC(C)(C)c2nccs2)CC1 280298186 XRIVIGCBULEXOB-UHFFFAOYSA-N 296.436 3.090 0 50 CGAA COc1ccc([C@@H](C)[C@H](C)NCCc2ncc(C)cn2)cc1 358362486 ZATMMRJCMNPJQX-GJZGRUSLSA-N 299.418 3.118 0 50 CGAA c1ccc2sc([C@H]3CCCN(Cc4cnc[nH]4)C3)nc2c1 215315652 QHODAWCCFGYLOO-LBPRGKRZSA-N 298.415 3.399 0 50 CGAA CCc1ccc(CN(C)C[C@@H]2Cc3ccccc3O2)nc1 216421080 JDDKRAPTEZYBEY-KRWDZBQOSA-N 282.387 3.080 0 50 CGAA Cc1cccc([C@H](C)N2CCC(NC(=O)C3CC3)CC2)c1 173529030 JIIOFICGUGBRJZ-AWEZNQCLSA-N 286.419 3.047 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccco1 227155093 PKNRTHLJNYEOJP-XJKCOSOUSA-N 285.343 3.270 0 50 CGAA CC(=O)N[C@H]1CCCN([C@H](C)c2cccc(Cl)c2)C1 193761602 ABNDKDIVAHVEIP-ABAIWWIYSA-N 280.799 3.002 0 50 CGAA Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](CCCCO)N2 196194553 AEDAXQCSQVMEFH-JLJPHGGASA-N 275.392 3.419 0 50 CGAA CN(C)c1ccc(NC(=O)C[C@H]2CCCOC2)cc1Cl 192805286 WCCGAWPNWGISHM-LLVKDONJSA-N 296.798 3.161 0 50 CGAA Cc1c(-c2nc([C@@H]3CCOC3)no2)[nH]c2ccc(F)cc12 96150444 JIJSZVPPXGGTKU-SECBINFHSA-N 287.294 3.169 0 50 CGAA Cc1nc(NCc2ccc(Oc3ccccc3)o2)n(C)n1 162413444 RHBZWUARVMSCTP-UHFFFAOYSA-N 284.319 3.121 0 50 CGAA C[C@H]([C@@H](O)c1ccccc1)N(C)CCC(=O)c1ccccc1 96026514 ZKLHFLNDKHNOSE-DNVCBOLYSA-N 297.398 3.313 0 50 CGAA CC(C)[C@H]1COC(=O)N1Cc1cncn1C1CCCCC1 95531837 CXWYYUVUAZIKLO-OAHLLOKOSA-N 291.395 3.365 0 50 CGAA CCOC(=O)c1c(F)cc(Br)cc1Cl 238300712 IHLGDBCSMHSDGV-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA C/C=C/C[C@@H]1CCCN(Cc2ccc(C(=O)O)o2)C1 625971720 WIGPPJFAZOFHEL-QAVQXKDTSA-N 263.337 3.156 0 50 CGAA Brc1sc2ncncc2c1Br 253496172 PJDPHTOBNOIZAL-UHFFFAOYSA-N 293.971 3.216 0 50 CGAA CC[C@@H](C(=O)NCCc1cccc2ccccc12)N(C)CC 822555135 XDBIQYUDDUJIMA-SFHVURJKSA-N 298.430 3.229 0 50 CGAA CC(C)(C)NCCOc1ccc(Br)cc1 2930873 IYSLRWSSGGOKEY-UHFFFAOYSA-N 272.186 3.216 0 50 CGAA CC[C@@H](C)C(=O)Nc1cccc(NC(=O)CSC)c1C 952964338 LKLSHOPBZDGFFY-SNVBAGLBSA-N 294.420 3.281 0 50 CGAA C=Cn1cc(CNc2cccc(Br)c2)cn1 194340649 UZRKHHILZYRZLQ-UHFFFAOYSA-N 278.153 3.358 0 50 CGAA COc1cc(CN[C@@H]2CCCc3c(OC)cccc32)ccn1 194844026 BYUAHVMGMPJARU-MRXNPFEDSA-N 298.386 3.266 0 50 CGAA C[C@H](c1cccc(O)c1)c1nc(CCC(F)(F)F)no1 1615571734 OWCCJVUOMFTHCO-MRVPVSSYSA-N 286.253 3.422 0 50 CGAA CC(C)P(=O)(c1cccc(C(=O)O)c1)C(C)C 277811 GKHMABCFFMDSKK-UHFFFAOYSA-N 254.266 3.190 0 50 CGAA Cn1nccc1CN1CCCC[C@H]1c1cccc(F)c1 1506405523 FQNPFNWDPNHJIN-INIZCTEOSA-N 273.355 3.286 0 50 CGAA COCCOc1ccc([C@H](C)c2ccc(OC)nc2)cc1 1772702923 AJEOACXAYJVGCI-ZDUSSCGKSA-N 287.359 3.267 0 50 CGAA CCN(CC)c1ncccc1CNCc1ccsc1 12304258 KJMKQUAAHXGHPR-UHFFFAOYSA-N 275.421 3.279 0 50 CGAA CCCCCc1cc(O)cc(O)c1C(=O)OCC 13339596 ALCUWNWVZNZFHQ-UHFFFAOYSA-N 252.310 3.007 0 50 CGAA FC(F)(F)c1nc2ccc(Br)cc2[nH]1 13858639 FKSDCMMCSWXZLS-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA Cc1ccc(-c2nccn2[C@H]2CCCN(C)C2)c(F)c1F 1857676490 OJXUVNOFSOGUTC-LBPRGKRZSA-N 291.345 3.403 0 50 CGAA Cc1cc[nH]c1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2 336150283 NPFUDRTVMXDCJA-CYBMUJFWSA-N 298.342 3.029 0 50 CGAA O=C(c1ccc(Br)cc1)c1ccco1 14987731 ROQSRSVTBGSDJE-UHFFFAOYSA-N 251.079 3.273 0 50 CGAA in-vitro COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1 1875332330 WXCJKPMYIYFEDR-UHFFFAOYSA-N 290.750 3.233 0 50 CGAA c1cc(Cc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)ccn1 1875384161 DBVKVVYHWMFORN-RXVVDRJESA-N 294.398 3.145 0 50 CGAA Fc1ccc([C@H](Cn2ccnc2)NC[C@H]2C=CCC2)cc1 2325761538 RBVBDEUVHHRTQH-YOEHRIQHSA-N 285.366 3.319 0 50 CGAA Nc1cc2c(c(-c3cncc(C(F)F)c3)c1)OCCCO2 2325772993 FVRGYCWDILKLGS-UHFFFAOYSA-N 292.285 3.430 0 50 CGAA Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@H](C)C[C@H]2C)c1F 2325875135 HQICCUPUIFTPSN-SFXCNKRSSA-N 293.382 3.108 0 50 CGAA CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1 70468 OEXMNSOPAKOPEF-UHFFFAOYSA-N 282.343 3.194 0 50 CGAA in-vitro CCOC(=O)c1cc(CC)sc1NC(=O)C=C(C)C 148991 LWPWMGVJVFETDI-UHFFFAOYSA-N 281.377 3.392 0 50 CGAA Cc1ccc(-n2cnc3sc4c(c3c2=O)CCC4)cc1 227546 WIGFGONVXFUZLO-UHFFFAOYSA-N 282.368 3.244 0 50 CGAA CCC[C@@H](C)C(=O)Nc1nnc(CC(C)C)s1 250119 UMGROYQJHTVJST-SECBINFHSA-N 255.387 3.111 0 50 CGAA Cc1cc(Br)ccc1OCCn1ccnc1 311734 VUGTUWRWZGWYEY-UHFFFAOYSA-N 281.153 3.033 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 393581 OKUGOHCCKVGQST-SJCJKPOMSA-N 289.375 3.461 0 50 CGAA COc1ccc(CC(=O)N[C@@H](C)c2ccccc2)cc1OC 433183 STZYCYSWRUCCJO-ZDUSSCGKSA-N 299.370 3.124 0 50 CGAA biogenic CCOc1ccc(C(=O)Nc2ncccc2Cl)cc1 550068 OGWFFFDZHFWUHH-UHFFFAOYSA-N 276.723 3.386 0 50 CGAA CCc1nc2c3c4c(sc3ncn2n1)CCCCC4 2332022 ZLPKDXICVBFYNJ-UHFFFAOYSA-N 272.377 3.170 0 50 CGAA CC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)NC2CC2)C1 2558493 WFBIRXFOCFDIGJ-VIFPVBQESA-N 292.448 3.374 0 50 CGAA COc1ccc(C(=O)NCCSC2CCCCC2)cc1 2814763 AJEMNMHLSOQFCK-UHFFFAOYSA-N 293.432 3.491 0 50 CGAA O=C(O)c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 3080791 CITRBORWAIVSJU-QMMMGPOBSA-N 288.143 3.257 0 50 CGAA COc1ccc(CC(=O)NCc2cccc(Cl)c2)cc1 3563931 LCOARJJIGOJPGO-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1cc(F)cc(F)c1 4740657 VWDVAHAYDWEWAU-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H]3C=C[C@H]1C3)CC2 100419536 OUVTTZYPTUFMRA-DZKIICNBSA-N 299.414 3.274 0 50 CGAA OCCc1nc2ccccc2n1Cc1ccc(Cl)cc1 8786073 RETKACRYTQSJJZ-UHFFFAOYSA-N 286.762 3.273 0 50 CGAA CC[C@@H]1Cc2ccccc2CN1C(=O)NCC1CCC1 467750985 DEOLAZDHPALASZ-MRXNPFEDSA-N 272.392 3.333 0 50 CGAA c1cncc(CN(Cc2ccsc2)Cc2ncc[nH]2)c1 55154529 LDPKHXKKPGZDAW-UHFFFAOYSA-N 284.388 3.069 0 50 CGAA Cc1nc[nH]c1-c1nccn1-c1ccc(Cl)cc1 67642119 GGQWRYQPTOTPKF-UHFFFAOYSA-N 258.712 3.224 0 50 CGAA O=C(OCc1cc(-c2ccc(Cl)cc2)on1)C1CC1 5675853 HWGWMUABPMGHGA-UHFFFAOYSA-N 277.707 3.448 0 50 CGAA Cc1nc(N(C)C)nc(-c2cccc(-c3cc[nH]n3)c2)c1C 20780822 MMNAJGUWQFARGH-UHFFFAOYSA-N 293.374 3.217 0 50 CGAA Cc1ncccc1CNCc1cc2ccccc2[nH]1 348795394 HYWCMLVGUYDTBW-UHFFFAOYSA-N 251.333 3.161 0 50 CGAA c1ccc2c(c1)ccc1nnc(-c3nccs3)n12 32541560 OQWUXTBVITVWOB-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA Cc1cccnc1[C@H]1CCC[C@H](NCc2ncccc2O)C1 253429939 HFQHOIFSROHQOR-GJZGRUSLSA-N 297.402 3.307 0 50 CGAA Cc1nn(C)c(C)c1C(=O)N1CCCCc2sccc21 241784800 RWVLOZPGYUDAQY-UHFFFAOYSA-N 289.404 3.082 0 50 CGAA CC[C@H](c1ccccn1)N(C)Cc1cnc(SC)nc1 216027931 HZIADANGQXGCMQ-CQSZACIVSA-N 288.420 3.177 0 50 CGAA Cc1cc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)co1 129881871 USKRNBBGMSIAKK-UHFFFAOYSA-N 287.315 3.203 0 50 CGAA O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1cccnc1 174823533 SOIKHOVTPCLKGY-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA CCN(CC)c1cccc(Br)c1C=O 85477236 GLTJYNBDAQXFLL-UHFFFAOYSA-N 256.143 3.108 0 50 CGAA in-vitro CCSC[C@@H](C)NCc1nc2cc(OC)ccc2o1 534580327 RURNTTHQQLXOPN-SNVBAGLBSA-N 280.393 3.068 0 50 CGAA CC[C@@H]1OC[C@@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@H]2C 299872786 KDPFQJIJBFXMDP-URLPEUOOSA-N 266.381 3.193 0 50 CGAA c1ccc(N2CC[C@H](NCCCc3ccco3)C2)cc1 657782023 IBVUHWQTIPWWIG-HNNXBMFYSA-N 270.376 3.081 0 50 CGAA C[C@@H](c1ncnn1Cc1ccccc1)N1CCCCCC1 822279774 HVQPOOCPSTVINN-HNNXBMFYSA-N 284.407 3.263 0 50 CGAA Cc1cc(C)nc(CN(C)[C@H](C)Cn2nc(C)cc2C)c1 670435271 HLYVQAKQZBCRKB-MRXNPFEDSA-N 286.423 3.032 0 50 CGAA CN(C)C[C@H]1CCN(Cc2[nH]c3ccccc3c2Cl)C1 670452575 DRIMRVIQCWDBBS-GFCCVEGCSA-N 291.826 3.205 0 50 CGAA Cc1ccccc1C1(N[C@@H](C)CCn2cccn2)CC1 670454828 XNBQRRMNOMZDEP-HNNXBMFYSA-N 269.392 3.249 0 50 CGAA CCN(CC)Cc1cccc(Br)c1F 85476845 HKTBOVMPELHPIA-UHFFFAOYSA-N 260.150 3.430 0 50 CGAA in-vitro CC[C@H](NCC1CCN(C(C)=O)CC1)c1ccccc1F 170593014 LGJSKEKLDKWOTR-KRWDZBQOSA-N 292.398 3.125 0 50 CGAA O=C(Nc1cccc2c(Cl)nccc12)[C@H]1CCCO1 585124399 BGSRITIHPCRHDK-GFCCVEGCSA-N 276.723 3.006 0 50 CGAA CCC1(CC)CCCN(Cc2nc(COC)no2)CC1 190415096 IWACOIWEZBBHBD-UHFFFAOYSA-N 281.400 3.008 0 50 CGAA CC(C)[C@H]1CCCN(C(=O)CCc2cncs2)CC1 565731349 ZWACVCYVSRUZCW-ZDUSSCGKSA-N 280.437 3.360 0 50 CGAA COc1cccc(CN2CCc3ccccc3C2)c1 239201 HAQIOCKMJMYZCD-UHFFFAOYSA-N 253.345 3.254 0 50 CGAA CCOC(=O)c1cccc(NC(=O)C(C)(C)CC)c1 31742 CELQCJDGDYUGHI-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA Oc1cncc(-c2noc([C@H]3CC[C@H](C(F)(F)F)C3)n2)c1 1616036498 NMSLJNUTNHULTR-CBAPKCEASA-N 299.252 3.283 0 50 CGAA CC(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1 5284931 XLDCWFQHDQBMRE-INIZCTEOSA-N 289.400 3.362 0 50 CGAA O=C(C1=CCCC1)N1CCC[C@H](Nc2cccc(F)c2)C1 11843372 FRUBVJZPZJDBCX-INIZCTEOSA-N 288.366 3.339 0 50 CGAA COc1ccc(C=Nc2ccc(C(=O)O)cc2)cc1 12368477 ATXBWEWYPPSELE-UHFFFAOYSA-N 255.273 3.144 0 50 CGAA COc1cc(CNCCc2cccc(F)c2)cc(OC)c1 16667772 XBNMCVQQFPWQSH-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA CCOC(=O)/C=C(\C)Nc1cc(C)nn1-c1ccccc1 18190915 BCKHDRMDNFJXGS-VAWYXSNFSA-N 285.347 3.060 0 50 CGAA Cc1nn(Cc2ccccc2)c2[nH]c(-c3ccco3)nc12 19939138 QHTQMPSEPIAVKA-UHFFFAOYSA-N 278.315 3.376 0 50 CGAA O[C@]12CCCC[C@H]1[C@H](c1ccc(Cl)cc1)NCC2 4026862 KUYBDOWEEWZIMG-KKUMJFAQSA-N 265.784 3.296 0 50 CGAA biogenic Cc1ccnc(N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n1 265563064 SUZAQXYBJJYCHE-GFCCVEGCSA-N 296.374 3.307 0 50 CGAA Clc1ccc(CNc2cnc(CC3CC3)nc2)nc1 902265266 WGGRCUPGRPYUGU-UHFFFAOYSA-N 274.755 3.090 0 50 CGAA CCC[C@@H]1C[C@@H](c2nc(-c3cnsc3)no2)CCO1 864096862 LOHSSAHLEHOMNS-GXSJLCMTSA-N 279.365 3.256 0 50 CGAA CN(C(=O)[C@H]1C[C@@H]1C(F)F)c1ccc2ncccc2c1 1775999088 NSQSGADKMFSXFQ-RYUDHWBXSA-N 276.286 3.099 0 50 CGAA C[C@H](c1ccco1)N(C)Cc1ccccc1C(=O)O 570575077 IZRUNEKUBOVACX-LLVKDONJSA-N 259.305 3.171 0 50 CGAA CCc1nc(CN2C[C@H](CC(C)C)CC2=O)cs1 95527181 RSVLMRISNZVQSZ-LLVKDONJSA-N 266.410 3.100 0 50 CGAA CCOC(=O)c1c(C)n(CC(C)C)c2ccc(O)cc12 82109 WIVRHTPQXBZLGI-UHFFFAOYSA-N 275.348 3.488 0 50 CGAA biogenic COC(=O)[C@@]1(C)CC[C@H](C(=O)Nc2ccccc2)C1(C)C 191281 VMOPSYWCCOJXBB-CXAGYDPISA-N 289.375 3.241 0 50 CGAA COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1 252413 ITPCPUZQSFRMJO-KRWDZBQOSA-N 278.355 3.412 0 50 CGAA biogenic c1ccc(Nc2nc(-c3ccccn3)cs2)nc1 257247 RYCUBTFYRLAMFA-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA COc1ccccc1NC(=S)c1nc2ccccc2[nH]1 301740 GKQRPJKXMPGHMP-UHFFFAOYSA-N 283.356 3.359 0 50 CGAA O=c1oc2ccccc2c2c1S[C@H](C(F)(F)F)C2 306975 KFCJIZORNFTGBV-VIFPVBQESA-N 272.247 3.372 0 50 CGAA Cc1c(C)n(C(=O)CSc2ncccn2)c2ccccc12 310851 OICCYDJUCWEHDT-UHFFFAOYSA-N 297.383 3.481 0 50 CGAA CCc1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1 314165 IAFPSQWYZWASPI-UHFFFAOYSA-N 291.372 3.058 0 50 CGAA COc1ccc(Cl)cc1NC(=O)N[C@@H](C)[C@H]1CCCO1 609057 HFOHCTGLGLCRSC-JOYOIKCWSA-N 298.770 3.038 0 50 CGAA O=C1C[C@H](c2ccccc2F)c2cc3c(cc2N1)OCCO3 613309 ZOCFASUEGFEYLY-LLVKDONJSA-N 299.301 3.071 0 50 CGAA Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1 815066 VNURCKZDOIMSLV-UHFFFAOYSA-N 283.287 3.199 0 50 CGAA CCNC(=O)c1ccccc1CCc1ccccc1 1066160 KRLUWONPOFVGMP-UHFFFAOYSA-N 253.345 3.222 0 50 CGAA Cc1cc(C)n(-c2cc(Nc3ccccc3)ncn2)n1 3879193 CHFXXKSCBYPDPF-UHFFFAOYSA-N 265.320 3.023 0 50 CGAA CC(=O)Oc1ccccc1C(=O)Oc1cccc(C)c1 4858591 KNTROBOABJUUAS-UHFFFAOYSA-N 270.284 3.140 0 50 CGAA CCCOc1ccc(NC(=O)c2ccncc2)cc1 4975341 WFGQJWBDAGDEIW-UHFFFAOYSA-N 256.305 3.123 0 50 CGAA OC1(c2nc(-c3cccc4[nH]ccc34)no2)CCCCC1 225479283 WKJARESOGIMGSR-UHFFFAOYSA-N 283.331 3.370 0 50 CGAA COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1C 9140077 RRJUEKPPEMZOJU-UHFFFAOYSA-N 283.327 3.459 0 50 CGAA O=C1N[C@@H](c2cccs2)Nc2sc3c(c21)CCC3 2730575 UJZSLSOFPFJMHQ-LLVKDONJSA-N 276.386 3.152 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c(C)c1 101441591 ZCGAYCRNIGUXTA-SOUVJXGZSA-N 293.432 3.079 0 50 CGAA c1ccc(Cn2ncc3[nH]c(-c4ccoc4)nc32)cc1 67678867 UYASZAWWUWAICS-UHFFFAOYSA-N 264.288 3.068 0 50 CGAA C[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C)c1ccccc1 171712490 MLSLFVSIFOSEPQ-OGHNNQOOSA-N 297.354 3.092 0 50 CGAA CC1(C)[C@H](CNC(=O)[C@H]2C[C@H]3CC[C@H]2O3)[C@H]1c1ccccc1 252476767 BAHCAROWEXUOTR-ZHCJQAHYSA-N 299.414 3.110 0 50 CGAA C=Cn1cc(CNc2ccc(NC(=O)C(C)C)cc2)cn1 232529711 LGEJJNNROWVRKQ-UHFFFAOYSA-N 284.363 3.190 0 50 CGAA CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1 71315029 MCVDDLQENZWEJP-UHFFFAOYSA-N 281.363 3.059 0 50 CGAA c1ccc([C@H](Nc2cnccn2)c2ccncc2)cc1 32551030 RNCDJHZTHZHIMC-INIZCTEOSA-N 262.316 3.073 0 50 CGAA Cc1cnc(-c2noc([C@@]3(C)CC=CCC3)n2)s1 333061160 DULHHQHQFZPWHV-ZDUSSCGKSA-N 261.350 3.499 0 50 CGAA Cc1ncc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)o1 333775159 SVMQRLLFOQYKAH-UHFFFAOYSA-N 288.391 3.206 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC1CCCC1 217907194 DXORHDLHFIBRBN-KBPBESRZSA-N 282.428 3.355 0 50 CGAA CC[S@](=O)[C@@H]1CCC[C@@H](N[C@H](C)Cc2ccsc2)C1 241897163 TWDBTBOCGPYXIA-HHEAZKOWSA-N 299.505 3.349 0 50 CGAA COC(=O)CC[C@]12CC=CC[C@@]1(C(=O)OC)CCCC2 71785948 KUKJDNUVJKGFKJ-CVEARBPZSA-N 280.364 3.009 0 50 CGAA CC(C)n1cccc1C(=O)N1CCc2cc(F)ccc21 335888707 KFBZVTJNHUTWGJ-UHFFFAOYSA-N 272.323 3.411 0 50 CGAA CN1CCC(N(Cc2ccncc2)C[C@H]2CC=CCC2)CC1 72153690 YXELGGXCJOVLRI-KRWDZBQOSA-N 299.462 3.334 0 50 CGAA c1nc2n(n1)C[C@H](NCc1ccc(C3CCCC3)cc1)CC2 290147339 CLBRVKIEWJLFGZ-QGZVFWFLSA-N 296.418 3.040 0 50 CGAA Cc1[nH]nc(C(C)C)c1-c1cccc(CN2CCOCC2)c1 426383153 SIKRJZUWZDSRPL-UHFFFAOYSA-N 299.418 3.341 0 50 CGAA Cc1cc(CNC(=O)CC[C@@H](C)N2CCCC2)ccc1F 426739001 GBAAUCITWNZAEJ-CQSZACIVSA-N 292.398 3.015 0 50 CGAA C[C@H](c1ccc(-c2ncn(C)n2)cc1)N1CCCCC1 426512306 QYGQULUKZUQRNN-CYBMUJFWSA-N 270.380 3.029 0 50 CGAA c1ccc2oc(CCNc3nnc(C4CCC4)o3)nc2c1 95363708 IMWGDXIAWHKATD-UHFFFAOYSA-N 284.319 3.133 0 50 CGAA CC(C)(CO)NCCC(=O)c1ccc(-c2ccccc2)cc1 96028051 OCPRHQIYUINTAE-UHFFFAOYSA-N 297.398 3.287 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1ccc(C(C)C)[nH]c1=O 97527278 ADOXBBIMWHMQIO-CYBMUJFWSA-N 288.391 3.069 0 50 CGAA O=C(c1ccnc(Cl)c1)N1C[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1 295743047 ZPNBBLMUAXERLB-CDGCEXEKSA-N 288.778 3.019 0 50 CGAA CC(C)(C)C[C@H](NC(=O)c1ccc[nH]1)c1cccnc1 534641470 BKKUEKYQZURGTM-AWEZNQCLSA-N 271.364 3.317 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1cccc(-c2c(C)n[nH]c2C)c1 299776074 KHWUXVMGKSNWMF-MRXNPFEDSA-N 295.386 3.484 0 50 CGAA Cc1cc(Br)ccc1-c1noc(C)c1C(=O)O 395217232 KTKGUNMPZSJBGE-UHFFFAOYSA-N 296.120 3.419 0 50 CGAA Cc1n[nH]cc1-c1c(F)cccc1Br 725273055 YVNJAASLGWYWNH-UHFFFAOYSA-N 255.090 3.287 0 50 CGAA CCN(CC)Cc1cc(Br)ccc1F 42377208 GWMIATXNJMUOCA-UHFFFAOYSA-N 260.150 3.430 0 50 CGAA in-vitro Brc1cccc(OCC2CCOCC2)c1 52172893 KLIQLDNGLODPES-UHFFFAOYSA-N 271.154 3.255 0 50 CGAA in-vitro CCOC(=O)/C=C1/CCN(Cc2ccccc2)CC1(F)F 169805799 SFJGQMQDSLOSHR-UVTDQMKNSA-N 295.329 3.017 0 50 CGAA in-vitro Cc1ccoc1C(=O)Nc1ncccc1N1CCCCC1 170080013 CMNDCHQQOHYYOP-UHFFFAOYSA-N 285.347 3.226 0 50 CGAA Cc1nc(N2C[C@@H](O)C[C@@H]2C2CCCCC2)sc1C 170031204 WJWFCJORNZAXBJ-UONOGXRCSA-N 280.437 3.280 0 50 CGAA CSCCNC(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 170620574 DVWQMKACWREQGI-VXGBXAGGSA-N 257.443 3.318 0 50 CGAA C[C@@H]1c2c(F)cccc2CCN1C(=O)C1=CCCC1 170665187 VEUHOFDLANVCCL-LLVKDONJSA-N 259.324 3.382 0 50 CGAA C[C@H]1CO[C@H](c2cccc(Cl)c2)CN1Cc1ccon1 189509172 XQJHGMQPNUNNKM-NHYWBVRUSA-N 292.766 3.290 0 50 CGAA CCN(Cc1ccnc(N)c1)Cc1ccc(Cl)s1 191388515 UXEFHRVLWQFEFX-UHFFFAOYSA-N 281.812 3.401 0 50 CGAA COc1cccc(Cc2noc(-c3occ4c3CCC4)n2)c1 585084081 VIJRNLZBGGEIMQ-UHFFFAOYSA-N 296.326 3.418 0 50 CGAA Cc1cn(Cc2noc(C3CC3)n2)nc1-c1ccccc1 1615572429 YVMDSNZHMZTMGQ-UHFFFAOYSA-N 280.331 3.167 0 50 CGAA CCc1ccc(CN2[C@H]3CC[C@@H]2[C@](CC)(CO)C3)s1 1857671156 QEUDJYFORHQNBW-MAZHCROVSA-N 279.449 3.436 0 50 CGAA CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21 11612458 MWXFKVGXECELTR-UHFFFAOYSA-N 296.164 3.025 0 50 CGAA Oc1ncccc1-n1ccnc1-c1ccc2ncccc2c1 1857694045 YAMUXDKWEPGJOC-UHFFFAOYSA-N 288.310 3.188 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)[C@@H]2CCCC2(C)C)on1 335851390 WRWVONYQCCZDHL-QWHCGFSZSA-N 276.380 3.473 0 50 CGAA CCc1cnc([C@H](C)NC(=O)NCC=C(C)C)s1 252485372 GSMMKXXAGLPPOJ-JTQLQIEISA-N 267.398 3.032 0 50 CGAA O=C([C@@H]1CCCOC1)N1CCCC[C@@H]1Cc1ccccc1 263910582 HHWRYBSNUSDYLW-IAGOWNOFSA-N 287.403 3.037 0 50 CGAA Cc1cc2ncn(Cc3nnc(C(C)C)o3)c2cc1C 136634473 CRLSKYOGSCNQJT-UHFFFAOYSA-N 270.336 3.208 0 50 CGAA C[C@H](c1cccnc1)N(C)Cc1ccncc1Cl 180808576 ZAKSZUQRJHHKCY-LLVKDONJSA-N 261.756 3.323 0 50 CGAA C[C@@H](Cn1cccn1)NCc1ccc2sccc2c1 67723370 CTJSHPURYULIAE-LBPRGKRZSA-N 271.389 3.276 0 50 CGAA CC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 2080383922 DCHGQWIKYXWZFI-HNNXBMFYSA-N 283.375 3.022 0 50 CGAA OCCN[C@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325725137 LTLQKOXGSLYJMN-GWCFXTLKSA-N 274.191 3.211 0 50 CGAA Cc1ccc2cc(NCc3ccc(C(=O)O)nc3)ccc2n1 2325875367 PBCQNXVYKJAEDA-UHFFFAOYSA-N 293.326 3.249 0 50 CGAA CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](C)C2 80937 MMOGJFVKKPVAKG-MRVPVSSYSA-N 281.377 3.008 0 50 CGAA Cc1ccc(CN2CCN(c3ccccc3F)CC2)cc1 207506 QKNKOQCVXNJJNR-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA NC(=O)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 217043 NPICVLSCWOTDEH-UHFFFAOYSA-N 294.398 3.051 0 50 CGAA Brc1cccc(CNCc2ccncc2)c1 360326 DHTIPTSISOUFQU-UHFFFAOYSA-N 277.165 3.134 0 50 CGAA Cc1cccc(C)c1NC(=O)NCc1cccnc1 398248 BANHZSNGDRUPLZ-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CCC(=O)Nc1ccc(Br)c2cccnc12 498904 QSGHHKGOEYSCLC-UHFFFAOYSA-N 279.137 3.346 0 50 CGAA COc1ccccc1OCCOC(=O)Nc1ccccc1 2983200 OWEBCPBBMISXSI-UHFFFAOYSA-N 287.315 3.323 0 50 CGAA CN(C)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl 3346913 RDQARNWXSFFDGD-UHFFFAOYSA-N 281.570 3.147 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F 3434550 FESPQLXNCOMFDT-UHFFFAOYSA-N 292.241 3.338 0 50 CGAA CCOc1ccccc1NC(=O)CN1C[C@@H](C)C[C@H](C)C1 7811488 NSQWGLQKLBHFHZ-KBPBESRZSA-N 290.407 3.002 0 50 CGAA CCCc1nc(CN(CC)C(=O)CC2CCCCC2)no1 55369994 SAIMQYCXINDIBM-UHFFFAOYSA-N 293.411 3.341 0 50 CGAA CCOC(=O)c1n[nH]cc1CN(C1CCCC1)[C@@H](C)CC 55041997 SETKBYYAZHHKFI-LBPRGKRZSA-N 293.411 3.130 0 50 CGAA O=C(N[C@H]1CC[C@H](c2ccc(F)cc2)C1)C1=COCCC1 280130062 ZBOLXCGMUHZMNW-BBRMVZONSA-N 289.350 3.272 0 50 CGAA CC(C)CC(=O)Nc1noc(-c2ccc(Cl)cc2)n1 21800664 WZSLWQRXCMVDAK-UHFFFAOYSA-N 279.727 3.375 0 50 CGAA CC(C)O[P@@]1(=O)CC[P@](=O)(OC(C)C)C1 22016532 SVWXELWBAYJRJS-GJZGRUSLSA-N 254.203 3.364 0 50 CGAA Cc1ccccc1[C@]1(O)CCN(Cc2cccs2)C1 65396793 DOWUFGIJFJKUBL-INIZCTEOSA-N 273.401 3.150 0 50 CGAA C[C@@H](NC1CCSCC1)c1ccccc1-n1cccn1 65397554 HLOIVHKXRAMFSC-CYBMUJFWSA-N 287.432 3.419 0 50 CGAA Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1 653768358 KSQDIECZAQKQQW-UHFFFAOYSA-N 297.749 3.023 0 50 CGAA Cn1cccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 4085418 PCGVOSBWAAXILJ-UHFFFAOYSA-N 297.141 3.153 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN[C@H]2CCCC[C@H]2C)c1 230109186 VBHNHRNINAVSQL-NUJGCVRESA-N 291.435 3.211 0 50 CGAA Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)C1CC1 30831068 IMOHDPDCAYKXCP-UHFFFAOYSA-N 274.364 3.328 0 50 CGAA CCCCN(CC)C(=O)CCCc1nc(C)cs1 253404931 GAAQPHCSOLXBQX-UHFFFAOYSA-N 268.426 3.423 0 50 CGAA Cc1noc(C)c1[C@H](C)Nc1nnc(C(F)(F)F)s1 154651141 HTIOFJHAZRGAIO-BYPYZUCNSA-N 292.286 3.335 0 50 CGAA O[C@@H]1C[C@@H](c2cccc(F)c2)N(Cc2cccs2)C1 282030052 ZCHZZMLZKOOCJN-HIFRSBDPSA-N 277.364 3.195 0 50 CGAA COc1ccc(NC(=O)[C@@H]2CCCSC2)c(C)c1 335715576 PXUVLJJLYUCHKR-LLVKDONJSA-N 265.378 3.085 0 50 CGAA CCOc1ncccc1-c1nccc(CCC(F)(F)F)n1 71771793 RLTKTFIEQKVTBZ-UHFFFAOYSA-N 297.280 3.432 0 50 CGAA Cc1cc(C(=O)N2CCCCC[C@H]2CC(C)C)no1 129699521 UABYESIHRYHTFK-ZDUSSCGKSA-N 264.369 3.414 0 50 CGAA CCn1cc([C@H](C)N=c2cc(C)[nH]c3ccc(F)cc23)cn1 450875520 NTENLQQYQDAWGM-LBPRGKRZSA-N 298.365 3.494 0 50 CGAA CCSc1ccccc1NC(=O)[C@H](C)n1cccn1 48656231 LTHPLUCRJNQILJ-NSHDSACASA-N 275.377 3.195 0 50 CGAA CCCn1nccc1-c1ccc(CN2CCCCC2)cn1 426518893 BQGYABMIFXECBC-UHFFFAOYSA-N 284.407 3.341 0 50 CGAA Cc1ccc([C@]2(C(=O)NCc3ncc(C)[nH]3)CC2(C)C)cc1 426662095 KHVYUIFOPXAHAE-SFHVURJKSA-N 297.402 3.011 0 50 CGAA CCc1ccc([C@H](C)NCc2cnccc2OC)o1 293561322 ADRZGBUZJGKEQJ-NSHDSACASA-N 260.337 3.096 0 50 CGAA CC(C)Cn1cncc1CN1C[C@H](c2ccccc2)CC1=O 95505563 DRHMOKHQKXRQHJ-MRXNPFEDSA-N 297.402 3.055 0 50 CGAA COC(=O)c1sc2cc(C(F)(F)F)ccc2c1N 143728458 AGWDAEJQKIRCEJ-UHFFFAOYSA-N 275.251 3.289 0 50 CGAA OC[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccccc1 241121853 JEHNWCQRZHAXKW-LMMHAMTPSA-N 271.404 3.134 0 50 CGAA C[C@@H]1C[C@@H](CCNC(=O)c2ccc(F)cc2Cl)CCO1 273625311 WHUFXMFPSYQAOY-MNOVXSKESA-N 299.773 3.414 0 50 CGAA OCC[C@H](N[C@H]1CCc2ccc(F)cc21)c1ccco1 186528895 BPBHIXVQMSRTTO-GJZGRUSLSA-N 275.323 3.119 0 50 CGAA Cc1cnc(C)c(N[C@@H]2CCCc3cn(C(C)C)nc32)n1 785845559 SKSNEMUTCGLXJX-CQSZACIVSA-N 285.395 3.360 0 50 CGAA C[C@@H](O)[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1 225462340 TVDXQBIWMQYHGR-MNOVXSKESA-N 271.763 3.072 0 50 CGAA CCOC(=O)c1c(N)sc2c1CCCCCC2 5094792 ZSABKNXVRORVFD-UHFFFAOYSA-N 253.367 3.166 0 50 CGAA in-vitro O=C(O)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1 16159044 YLECAKVNZMDMNS-UHFFFAOYSA-N 256.236 3.067 0 50 CGAA FC(F)(F)c1nnc2sc(/C=C/c3ccccc3)nn12 4487511 RYRQWENDTVUFBH-VOTSOKGWSA-N 296.277 3.375 0 50 CGAA CCc1coc(NC(=O)c2ccccc2SC)n1 408516050 HCDAPGVDXFZLKY-UHFFFAOYSA-N 262.334 3.211 0 50 CGAA c1ccc(-n2cccc2)c(-c2nc(C[C@H]3CCCO3)no2)c1 901920722 GXJAQAKLBJQQCC-CYBMUJFWSA-N 295.342 3.249 0 50 CGAA CC(C)(c1ccccc1)c1noc([C@@H]2C[C@@H]3CC[C@H]2N3)n1 904690076 PELDOHWHPKSSEB-BFHYXJOUSA-N 283.375 3.003 0 50 CGAA CCN(C(=O)COCc1nc2ccccc2s1)C(C)C 917825363 ALPTXJQLVXVZAO-UHFFFAOYSA-N 292.404 3.070 0 50 CGAA CC1(C)CC2(C[C@@H]2NC(=O)N[C@@H]2C[C@@H]2Cc2ccccc2)C1 1875405229 APQHJUHPCCEQEB-XHSDSOJGSA-N 298.430 3.496 0 50 CGAA CC(C)(C)CCCn1nnnc1CCc1ccccc1 1165650564 YIKUHFSRVFPUCW-UHFFFAOYSA-N 272.396 3.285 0 50 CGAA N=c1nc(O)n(-c2cccc(-c3ccccc3)c2)cc1Cl 1772572699 QMGYGOOYCNTEQO-UHFFFAOYSA-N 297.745 3.378 0 50 CGAA COC(C)(C)C[C@H](C)NCC1(N(C)C)CCCCC1 20524494 PBHMIPYGRFHEKR-AWEZNQCLSA-N 270.461 3.044 0 50 CGAA Cc1cnnc(-c2cnc3cc(F)ccc3c2)c1C 2100540563 LQBVPERJTGDJSX-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA CCSc1nc2ccccc2c(=O)n1-c1ccccc1 61902 CFELAOYYJGZQMD-UHFFFAOYSA-N 282.368 3.498 0 50 CGAA CCc1ccc(-n2nc(C)c3c(C)cc(=O)oc32)cc1 229796 ZIGKXUBWBQZSNQ-UHFFFAOYSA-N 268.316 3.158 0 50 CGAA CCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2 287514 PCLYOJYJXHULSU-UHFFFAOYSA-N 296.370 3.289 0 50 CGAA COC(=O)c1ccc(Cl)c(-c2ccc(C=O)o2)c1 454461 PXCXLYGKHYWMDJ-UHFFFAOYSA-N 264.664 3.199 0 50 CGAA O=C(OCc1ccc(Cl)c(Cl)c1)c1cnccn1 466953 RWWXRAMNQBIQEC-UHFFFAOYSA-N 283.114 3.140 0 50 CGAA CCN(CC)C(=O)[C@H]1CCCN(C2CCCCCC2)C1 756991 VMFDHRPIECHQIL-HNNXBMFYSA-N 280.456 3.290 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccoc2C)cc1OC 1056547 AQORFIQKDKZZIZ-JTQLQIEISA-N 289.331 3.096 0 50 CGAA COc1nccn2c(-c3ccc(OC(C)C)cc3)cnc12 2356161091 GAAFCETVQADRSC-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA COc1ccc(CCNCc2ccccc2OC)cc1 2573286 CGWKVNLHCUMYNN-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA O=C(Nc1ccccc1)OCCOc1cccc(F)c1 2893369 FCERVYGCPMBLIM-UHFFFAOYSA-N 275.279 3.453 0 50 CGAA COc1cc2ccccc2cc1C(=O)NCc1ccco1 3598002 JWKRHZKBVQPQBK-UHFFFAOYSA-N 281.311 3.371 0 50 CGAA Clc1cnccc1-c1csc(-c2cnccn2)n1 341357406 QNVXTRMHQDVKGN-UHFFFAOYSA-N 274.736 3.316 0 50 CGAA O=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1 4299124 SPSDWOSTYMAMSW-UHFFFAOYSA-N 250.637 3.111 0 50 CGAA Cc1cc(N(C)C)n2ncc(-c3ccc(Cl)cc3)c2n1 6764442 KIKSDFHWDFGJSK-UHFFFAOYSA-N 286.766 3.424 0 50 CGAA O=C(O)c1ccc2oc(-c3ccc(F)cc3)nc2c1 20158784 FWFARAZPWHBLKO-UHFFFAOYSA-N 257.220 3.332 0 50 CGAA COc1ccc([C@@H](O)c2cccc(Cl)c2)cc1OC 4242409 FWPANKJTMPLIKF-HNNXBMFYSA-N 278.735 3.439 0 50 CGAA CC(C)(C)Cc1csc(NC(=O)[C@@]2(C)CCCOC2)n1 330767739 LSERFOUNGQDCQY-HNNXBMFYSA-N 296.436 3.487 0 50 CGAA O=C(c1cnc2ccc(Cl)cn12)C(F)(F)Cl 4024819 ZJVJTYWFHYKRPT-UHFFFAOYSA-N 265.046 3.002 0 50 CGAA CCN(C(=O)Cc1nc(-c2cccs2)oc1C)C1CC1 121727212 HSLCNBAVYBZUHE-UHFFFAOYSA-N 290.388 3.265 0 50 CGAA C1CCc2[nH]c([C@H]3CCCN3C3CCCC3)nc2C1 328631377 KLXHARXTAMLQEL-OAHLLOKOSA-N 259.397 3.368 0 50 CGAA CC(C)c1cc(C(=O)NCC2(C3CC3)CCC2)no1 156209252 LZCHTKIRHCDBLT-UHFFFAOYSA-N 262.353 3.108 0 50 CGAA Cc1ccccc1[C@H](C)N(C)C(=O)c1cn2c(n1)CCCC2 241884897 SYPPFTBDTPYPCF-AWEZNQCLSA-N 297.402 3.361 0 50 CGAA Cc1cccc([C@@H]2CCCN2CCCC(=O)O)c1C 130849636 PAUWCQNEVDSJLH-HNNXBMFYSA-N 261.365 3.305 0 50 CGAA CCCO[C@H]1CCCN(C(=O)Nc2ccc(Cl)nc2)C1 49396579 YLDPIPUUJYUAQF-LBPRGKRZSA-N 297.786 3.158 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1cccn1C 227155134 HBCIYBARMGIOEO-CPUCHLNUSA-N 298.386 3.016 0 50 CGAA COc1ccc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C)cc1 255314610 JRFXZHUHCRFWDG-UGFHNGPFSA-N 259.349 3.015 0 50 CGAA Cc1cccc2c([C@@H](C(=O)O)C(F)(F)F)c[nH]c12 255190778 ZJCXVAQFBOIWEI-VIFPVBQESA-N 257.211 3.207 0 50 CGAA CC[C@@H](NCc1c(C)noc1C)c1c(C)noc1C 182391611 UJEDYNSDDLJZQB-CYBMUJFWSA-N 263.341 3.137 0 50 CGAA c1coc(-c2n[nH]c([C@@H]3CCOc4ccccc4C3)n2)c1 820430507 XJEIILJNTOZKSF-GFCCVEGCSA-N 281.315 3.174 0 50 CGAA Cc1cccc(OC[C@H]2CCCN(Cc3cc[nH]n3)C2)c1 670454397 FWAMQVPHJDYCKW-HNNXBMFYSA-N 285.391 3.009 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CCC3(CCC3)C2)c1 133194239 ZCPCVCMMJHJYTD-UHFFFAOYSA-N 272.348 3.297 0 50 CGAA Cc1cncc(N[C@H]2CCN(c3cccc(Cl)c3)C2)n1 302148777 KRMRQSZPGGKGDF-ZDUSSCGKSA-N 288.782 3.129 0 50 CGAA C[C@@H](c1ccc(Cl)c(Cl)c1)N1CC[C@H](C(=O)O)C1 86789930 QSZMNIGHGSIAIU-WPRPVWTQSA-N 288.174 3.461 0 50 CGAA O=C(CCCc1nc2ccccc2s1)N1CCCCO1 170603957 SVXUKLCBNVGTIZ-UHFFFAOYSA-N 290.388 3.173 0 50 CGAA CCC[C@H]1CN(Cc2ccc3[nH]ccc3c2)C[C@@H]1N(C)C 216343780 ACPVLMVIHADNHK-WMZOPIPTSA-N 285.435 3.330 0 50 CGAA Cc1ncc(Cl)c(NCc2cc(C(C)C)on2)n1 1772702343 CTVVZNGLJDWYRA-UHFFFAOYSA-N 266.732 3.162 0 50 CGAA CC(C)[C@H](N(C)Cc1ccco1)n1nnc2ccccc21 5284940 NFZDAVJPMBQPRL-MRXNPFEDSA-N 284.363 3.311 0 50 CGAA COc1ccccc1CCNC(=O)c1ccccc1Cl 13327957 VLDFNYUMVDLESB-UHFFFAOYSA-N 289.762 3.321 0 50 CGAA CCc1noc(C)c1C(=O)NC1C2CC3CC(C2)CC1C3 13330717 BDVIQJMLZAKBNE-UHFFFAOYSA-N 288.391 3.100 0 50 CGAA O=C(Nc1cccc(F)c1)c1cc(F)ccc1F 16649214 CJUOTKCNFPJAPJ-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA Cc1ccc(-c2nccn2CCCCN)c2cccnc12 1857694920 ZNXVOUFJKVGTAI-UHFFFAOYSA-N 280.375 3.146 0 50 CGAA C[C@H](OC(=O)c1ccncc1)c1ccc(Cl)cn1 225447637 CODRJQJEGBLDQC-VIFPVBQESA-N 262.696 3.048 0 50 CGAA FC(F)(F)c1nc(CNCc2ccco2)c2n1CCCC2 865804077 RECYJJQSESMALV-UHFFFAOYSA-N 299.296 3.121 0 50 CGAA Cc1ccc(-c2noc([C@@H]3C[C@H]3c3cnc[nH]3)n2)cc1F 874434720 BEKXYPCJLOFBQD-GHMZBOCLSA-N 284.294 3.178 0 50 CGAA COc1cc(CN(C)Cc2cccc3[nH]ccc23)sn1 1775984750 WFFMUYXJWXOSTQ-UHFFFAOYSA-N 287.388 3.265 0 50 CGAA CC[C@H]1CC[C@@H](C)N1c1nc(C(=O)OC)cc2ccncc12 1775999506 SQDUQPPNXQKDGD-YPMHNXCESA-N 299.374 3.184 0 50 CGAA COc1ccc(CCNc2ccc(Cl)cn2)cc1OC 21818029 SXRLNBHNPLNRRX-UHFFFAOYSA-N 292.766 3.407 0 50 CGAA O=C(O)c1cc2ccc(Br)c(F)c2o1 238638841 FVWBDFIZHMHZDT-UHFFFAOYSA-N 259.030 3.033 0 50 CGAA CN(Cc1ccccc1C(F)(F)F)Cc1nccn1C 57620437 KEXAIKPYPDNDSV-UHFFFAOYSA-N 283.297 3.071 0 50 CGAA C[C@H](Sc1sccc1Br)C(=O)O 334202 DTZANCOIZCYXGJ-BYPYZUCNSA-N 267.169 3.076 0 50 CGAA CCCC(=O)NCc1cccc(CN2CCCCCC2)c1 143343840 IDYCRTYCPFHVMP-UHFFFAOYSA-N 288.435 3.479 0 50 CGAA CC(=O)Nc1ccc(NC(=O)C2[C@@H]3CCCC[C@@H]23)cc1 190056 PCKMBDCQNRPUBY-ZIAGYGMSSA-N 272.348 3.020 0 50 CGAA CC[C@H]1CCCCN1C(=S)NC(=O)c1ccc(C)cc1 315702 NMISKDLWYMINDJ-AWEZNQCLSA-N 290.432 3.274 0 50 CGAA CCc1ccccc1NC(=O)CSc1nnc(C)s1 420142 RMHHVGNSDUHHAA-UHFFFAOYSA-N 293.417 3.140 0 50 CGAA COc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(OC)c1 433187 CEKUNWUXBYSWNB-CABCVRRESA-N 297.354 3.446 0 50 CGAA O=C(NCc1cccnc1)c1csc2ccccc12 1056090 IPJRBYDLPQYYNI-UHFFFAOYSA-N 268.341 3.226 0 50 CGAA CCCOc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1 2107919 CCUDEVIGMBAIRE-UHFFFAOYSA-N 299.326 3.426 0 50 CGAA Oc1cc(CSc2nc3ccccc3s2)[nH]n1 4810121 AGTVHILLODIPKA-UHFFFAOYSA-N 263.347 3.017 0 50 CGAA CCCNC(=O)c1ccccc1OCCOc1ccccc1 6747598 WJSPUKUSVQVNED-UHFFFAOYSA-N 299.370 3.284 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccco2)c(C)c1 10446398 OWZSCBLYZLNZPJ-UHFFFAOYSA-N 273.288 3.017 0 50 CGAA CC1(C)CN(C(=O)c2ccc3ccccc3n2)CCS1 225459742 CZIHYIIULKUNHK-UHFFFAOYSA-N 286.400 3.202 0 50 CGAA c1csc(CN(Cc2ccsc2)C[C@@H]2CCCO2)n1 55309572 ZOGQTRSRXNDQMA-ZDUSSCGKSA-N 294.445 3.386 0 50 CGAA C/C(=C\c1cccc(C(=O)O)c1Cl)c1cnccn1 345719551 JMDFTYZNEKMIMM-VQHVLOKHSA-N 274.707 3.389 0 50 CGAA CC[C@H](C)c1ccc(OCCCN2CCN(C)CC2)cc1 20059621 GKPDODWZETYLMS-INIZCTEOSA-N 290.451 3.216 0 50 CGAA Cc1ccccc1NC(=O)c1cc2c([nH]c1=O)CC[C@H](C)C2 67630480 BMBMWIWPEKHFHL-NSHDSACASA-N 296.370 3.060 0 50 CGAA CCc1nc(C)sc1CN[C@@H](C)Cn1nc(C)cc1C 67724658 QUTMONNEYCJTLF-NSHDSACASA-N 292.452 3.006 0 50 CGAA CC[C@H](C)N(Cc1ccsc1)C(=O)Cn1ccnc1C 65398365 GYEKUVFXKSKEKF-LBPRGKRZSA-N 291.420 3.080 0 50 CGAA CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12 3941 WVVXBPKOIZGVNS-UHFFFAOYSA-N 292.382 3.437 0 50 CGAA biogenic,investigational O=c1c2ccc(Cl)cc2ncn1CC[C@@H]1CCCCO1 32565273 FAGNOVWUEIIUET-LBPRGKRZSA-N 292.766 3.009 0 50 CGAA COC(=O)c1c(-c2ccc(OC(F)F)cc2)csc1N 2558537 CHNDCAYAQSPKNL-UHFFFAOYSA-N 299.298 3.385 0 50 CGAA Cn1nccc1CN1CCCC(C)(C)c2ccccc21 328592511 PUTJFHMSGNJDOA-UHFFFAOYSA-N 269.392 3.498 0 50 CGAA Cc1cccc(C2CC(NCC[S@@](=O)C(C)(C)C)C2)c1 154211955 LBQLTJCRUHIBMT-PMTKGXAQSA-N 293.476 3.378 0 50 CGAA O=C(c1cccc(Cl)c1)N(CC(F)F)C1CC1 359085998 DDNDBAAGQBJKDL-UHFFFAOYSA-N 259.683 3.210 0 50 CGAA COc1cccc(OC)c1-c1noc(-c2ccc(C)nc2)n1 32590388 IEIPLCXSPXXZLO-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA Cc1ncc(CN2CCC[C@H](c3ccccc3)CC2)n1C 215194800 IRUBIADEWKNUCS-KRWDZBQOSA-N 283.419 3.498 0 50 CGAA CC(C)[C@@H](NS(=O)(=O)C1CC1)c1ccccc1Cl 173155142 APNSJVZECQSBDY-CYBMUJFWSA-N 287.812 3.119 0 50 CGAA Cc1nc[nH]c1-c1nccn1C[C@H](C)N(C)c1ccccc1 77440120 YWKSABVILGPFJZ-ZDUSSCGKSA-N 295.390 3.107 0 50 CGAA CO[C@@H]1CCCC[C@H]1NC(=O)c1sccc1Cl 241923243 UEFNQWKYCHAZMY-NXEZZACHSA-N 273.785 3.089 0 50 CGAA C[C@H](NC(=O)N1CCCCCC1)c1nc2ccccc2[nH]1 43834988 QYJPUFQFKAKHBU-LBPRGKRZSA-N 286.379 3.210 0 50 CGAA Clc1ccc2c(c1)N(c1ccnc(Cl)n1)CC2 44126627 FNQABWCLTYQZRC-UHFFFAOYSA-N 266.131 3.478 0 50 CGAA CCCn1ncnc1-c1cccc(C(F)(F)F)c1 96139358 BGBCGCXDGBMTTC-UHFFFAOYSA-N 255.243 3.374 0 50 CGAA CCN(Cc1noc(C)n1)C[C@H](C)c1ccccc1 97179348 DRENAGPMINYPER-LBPRGKRZSA-N 259.353 3.004 0 50 CGAA CC(C)c1cc(CN2C(=O)OC[C@@H]2c2ccccc2)on1 95527927 CDHUYKGQXATTPU-OAHLLOKOSA-N 286.331 3.492 0 50 CGAA CC(=O)C(C(C)=O)[C@@H]1c2ccccc2O[C@@H]2C=CC=C[C@H]21 253380724 BMNNNJYFYPNQKW-SIIHOXLZSA-N 282.339 3.068 0 50 CGAA CCCCn1nc(COC)nc1[C@@H]1C[C@H]1c1ccccc1 670444871 DXIGMIHUBDBMNU-LSDHHAIUSA-N 285.391 3.496 0 50 CGAA CN1CCCCC[C@@H]1c1ncnn1C1Cc2ccccc2C1 670471124 SNQURTHDWSDYHK-QGZVFWFLSA-N 296.418 3.165 0 50 CGAA Cc1ncc([C@@H](C)N[C@@H](C)c2cccc(CO)c2)s1 631706920 CHLHAVDLNAUVQF-WDEREUQCSA-N 276.405 3.356 0 50 CGAA O[C@H](c1ccccc1)C1CCN(CC[C@H]2CCCO2)CC1 170088118 GGCOLRVNUCERRM-QZTJIDSGSA-N 289.419 3.001 0 50 CGAA CC(C)CN(CCC(=O)O)Cc1cc2ccccc2o1 582910792 VISAKQPZVNRVEW-UHFFFAOYSA-N 275.348 3.366 0 50 CGAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1CCc2cccnc21 585122588 DEITXTXAOJHDAW-QCEMKRCNSA-N 284.403 3.054 0 50 CGAA O=C(O)CSC(=S)c1cccc2ccccc12 196041959 NAEMNDCRGLDPNQ-UHFFFAOYSA-N 262.355 3.333 0 50 CGAA C[C@@H]1C[C@H](C(=O)O)c2ccccc2N1C(=O)OCC1CC1 1615001969 PUDPGRWGEAHXJY-MFKMUULPSA-N 289.331 3.000 0 50 CGAA COc1cc(Cl)c(C)cc1NC(=O)c1cccnc1 145423 TXVDQHPKAAMADO-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA COC(=O)c1sccc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 225428751 OOIGCLVQXCAUKK-DCAQKATOSA-N 293.388 3.300 0 50 CGAA COC(=O)c1ccc(F)cc1Oc1cnc2[nH]ccc2c1 114018543 WOXIJNIAUMZYEL-UHFFFAOYSA-N 286.262 3.281 0 50 CGAA in-vitro Cc1cc(C(=O)O)ccc1NCc1ccc(F)cc1 15356862 DSPHRZIJYGKUBM-UHFFFAOYSA-N 259.280 3.444 0 50 CGAA Brc1ncccc1OCc1ccccc1 34459738 PYSNKVYGLPCQPE-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro Fc1ccccc1NCc1nnc(-c2ccccc2)o1 6344837 DFPIIIAKWXTXJG-UHFFFAOYSA-N 269.279 3.488 0 50 CGAA Cc1ncc(Cl)c(NCCCn2nc(C)c(C)c2C)n1 1772701205 CWIPGDOAUOQEGQ-UHFFFAOYSA-N 293.802 3.062 0 50 CGAA O=c1ccc(-c2ccccc2)nn1Cc1ccccc1F 5388149 PTTGSXXAQYVWCR-UHFFFAOYSA-N 280.302 3.098 0 50 CGAA CCOC(=O)c1cc2cc(C)cc(Br)c2[nH]1 12404807 DYIFCUFDYHGQAX-UHFFFAOYSA-N 282.137 3.416 0 50 CGAA CCc1ccc(O[C@H](C)C(=O)Nc2ncc(C)s2)cc1 13329741 KBGXMIMMMWUBAT-LLVKDONJSA-N 290.388 3.420 0 50 CGAA COc1ccc(CNC(=O)CCc2ccccc2F)cc1 19163025 PKFRNZIFDLDPEW-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA CCOC(COc1ccc(Br)cc1)OCC 2524672 QTHRIWLHZBCGOJ-UHFFFAOYSA-N 289.169 3.227 0 50 CGAA in-vitro COc1ccc(C(F)(F)F)cc1Br 2511157 OWUAHASLKZBQTD-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA in-vitro C[C@H]1C[C@@H](n2ccnc2-c2ccncc2Cl)CCN1C 1875246044 GJYORQDVTFMLPQ-RYUDHWBXSA-N 290.798 3.254 0 50 CGAA Cn1c(C(=O)O)ccc1-c1ccc(OC(F)(F)F)cc1 242473219 FCPPVYPGZWXHHH-UHFFFAOYSA-N 285.221 3.289 0 50 CGAA in-vitro Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C=CCC1 855419331 NBZAJNRFBIXXRB-ZDUSSCGKSA-N 268.316 3.098 0 50 CGAA FC(F)[C@H]1c2ccccc2OCCN1Cc1ccccn1 1875306026 QEKDWAUYOMFOHG-OAHLLOKOSA-N 290.313 3.282 0 50 CGAA C[C@@H]1C[C@@H](C(=O)N[C@@H]2C[C@H]2[C@@H]2CCCO2)CC(C)(C)C1 888099734 OJQCWXQDDFZMRY-RYPNDVFKSA-N 279.424 3.133 0 50 CGAA CCCCCN(C)CCOc1ccccc1OC 96026613 LVEYOYCLYIVLBI-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA C[C@H]1CCCN(CCC(=O)Nc2ccc(Cl)cc2)C1 176560 KJTYOUONZZMJBQ-LBPRGKRZSA-N 280.799 3.401 0 50 CGAA CSc1ccc(CN(CCO)Cc2ccccc2)cc1 183244 ULZXYSVZJNDDQX-UHFFFAOYSA-N 287.428 3.403 0 50 CGAA CCCc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1 392510 CKYNJEFSHAFVRA-MRXNPFEDSA-N 288.391 3.282 0 50 CGAA COc1ccc(CC(=O)Nc2cc(Cl)ccc2O)cc1 470336 MVLSKDWUTDAVET-UHFFFAOYSA-N 291.734 3.235 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1C 475457 KYLQSTXXSRFOGS-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA COc1ccc(Cl)cc1NC(=O)C1CCCC1 1016965 HHNWVBAJQVOTQK-UHFFFAOYSA-N 253.729 3.477 0 50 CGAA Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)no1 1054068 SKRLSYLBIUFFEM-UHFFFAOYSA-N 292.364 3.135 0 50 CGAA CCCCn1c2ccccc2n2c(C(=O)OC)c(C)nc12 1901403 YOIDZWMWXFZXBK-UHFFFAOYSA-N 285.347 3.184 0 50 CGAA Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1 2532565 PPEUUMAZFYWELH-UHFFFAOYSA-N 253.280 3.261 0 50 CGAA Cc1cccc(Cl)c1OCCOCCN1CCCC1 2896123 HLDGASZCXNWETJ-UHFFFAOYSA-N 283.799 3.140 0 50 CGAA COCCCNCCOc1ccccc1-c1ccccc1 3001940 CIGPWDMXBZHVCH-UHFFFAOYSA-N 285.387 3.359 0 50 CGAA COc1cc(C)ccc1OCC(=O)Nc1ccc(F)cc1 3431206 BDOJGTHYZPQFJT-UHFFFAOYSA-N 289.306 3.160 0 50 CGAA Cc1cc(N2CCN(C)CC2)c2[nH]c3ccccc3c2c1 3893667 ZSGUQCGAGSZCST-UHFFFAOYSA-N 279.387 3.381 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1C 4810870 SDBWJDMCQNKOAT-UHFFFAOYSA-N 295.448 3.485 0 50 CGAA CCCN(Cc1cc(OC)c(OC)c(OC)c1)CC1CC1 4987629 WZNGZFTVSMWVBI-UHFFFAOYSA-N 293.407 3.334 0 50 CGAA Cc1nc2ccc(C(=O)NCc3ccc(C)s3)cc2o1 225397000 GBFOVKXSOOTZNY-UHFFFAOYSA-N 286.356 3.436 0 50 CGAA CC(C)(C)[C@@H]1CCCN(C(=O)c2ccnc(F)c2)C1 225444213 STMNZIOPESLKPK-GFCCVEGCSA-N 264.344 3.119 0 50 CGAA CCC[C@@H](C)NC(=O)C1CCN(Cc2ccccc2)CC1 9062828 HGEBMYILQUULGF-OAHLLOKOSA-N 288.435 3.203 0 50 CGAA CCCOc1cccc(NC(=O)COc2ccccc2)c1 9780048 IPOBUGMCLYSHGD-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA Fc1ccc(CN2CCN(c3ccccc3)CC2)cc1F 55543034 SIBMOPUFHDMDJI-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA FC(F)(F)C(F)(F)[C@@]1(c2ccccc2)CCCN1 57330644 LEQQISLDYZBASR-JTQLQIEISA-N 265.225 3.463 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1 100475410 XKGFIZKUFOXHIB-UHFFFAOYSA-N 284.155 3.410 0 50 CGAA Cc1cc(C(C)(C)C)ccc1OCCCN1CCOCC1 20118738 XPDZCACVYBRNLN-UHFFFAOYSA-N 291.435 3.394 0 50 CGAA CCOC(=O)C(F)(F)Oc1cccc(C(F)(F)F)c1 3116992 OSVVVQNUQMOSCA-UHFFFAOYSA-N 284.180 3.240 0 50 CGAA CCOC(=O)c1ccc(N2CCc3ccccc3[C@H]2C)nc1 425225046 FPZDMQCYMFEBKJ-CYBMUJFWSA-N 296.370 3.382 0 50 CGAA CC1=C[C@H](C)[C@H](COC(=O)CN2CCCCC2)[C@H](C)C1 4031309 UUJZAPVGHSXVSM-XHSDSOJGSA-N 279.424 3.254 0 50 CGAA CCOC(=O)Nc1c(C(=O)OCC)oc2ccccc12 39651692 RGZMKPIRUHKZJB-UHFFFAOYSA-N 277.276 3.178 0 50 CGAA Cc1cccc([C@H]2CCCN2Cc2ncnn2C(C)(C)C)n1 253392343 DSAPTPRALVRDGJ-OAHLLOKOSA-N 299.422 3.074 0 50 CGAA NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 34924713 YWXKJIRHXSVOGG-UHFFFAOYSA-N 272.295 3.330 0 50 CGAA in-vitro C[C@@H]1CN(c2ncc(C(F)(F)F)s2)CC2(CCC2)O1 335429677 MJTMWCZGPCVDMS-MRVPVSSYSA-N 292.326 3.310 0 50 CGAA CC1(CC(=O)N2CCCC[C@@H]2c2ncon2)CCCC1 367969797 FKHUAHRUPKRUGU-GFCCVEGCSA-N 277.368 3.094 0 50 CGAA CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 239347119 MDPJYVAFNUZNLW-RBXMUDONSA-N 267.419 3.234 0 50 CGAA O=C(O)c1ccc(-c2ccc(Br)cn2)cc1 218768153 FTSFOBKADPFBGR-UHFFFAOYSA-N 278.105 3.209 0 50 CGAA O=C(CSCC1CC1)NC1(c2cc(F)cc(F)c2)CC1 426722735 YANXZGAHDWTAMN-UHFFFAOYSA-N 297.370 3.213 0 50 CGAA CCCCc1nnc(NCc2ccc3c(c2)CCO3)s1 181938899 QWQCWLMBDFQIGW-UHFFFAOYSA-N 289.404 3.428 0 50 CGAA O=C(C[C@@H]1CCOC1)NCC1(c2ccccc2)CCCC1 351513941 NQEGTYSQEKNVHU-HNNXBMFYSA-N 287.403 3.041 0 50 CGAA COCCOc1ccc(-c2cc(C)nc(C)c2)cc1 534669723 KGSSNZZEZQPRPH-UHFFFAOYSA-N 257.333 3.391 0 50 CGAA COc1cc2c(cc1OC)CN([C@H]1C[C@H]3CC[C@H]1C3)CC2 824616710 ICZYROTYKRQUPL-NOLJZWGESA-N 287.403 3.251 0 50 CGAA Cc1ccc(C(F)(F)F)cc1CN1CCC[C@@H](O)CC1 670458557 QEZFZOWZANITFM-CQSZACIVSA-N 287.325 3.361 0 50 CGAA C=CC(=O)NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 1338390146 QJIITWJCBDJRCS-BQBZGAKWSA-N 289.219 3.198 0 50 CGAA COCCn1cc(CN2CCC(C)(C)c3ccccc32)cn1 585084710 YERWBHFOSZUNNW-UHFFFAOYSA-N 299.418 3.217 0 50 CGAA COc1cccc2c1CC[C@H](N[C@@H](C)c1cccnc1)C2 192437989 RSFDQLCZLKBDFR-BBRMVZONSA-N 282.387 3.298 0 50 CGAA Cc1cnn(-c2ccc(-c3nc([C@H]4CCCO4)no3)cc2)c1 680770343 RELCZVNICKVPNL-CQSZACIVSA-N 296.330 3.082 0 50 CGAA CCc1cc(C(=O)N2CCC[C@H]2CCc2ccccc2)[nH]n1 194104784 GZGOYELOJRCLII-INIZCTEOSA-N 297.402 3.210 0 50 CGAA OC[C@@H]1CCCCCN1Cc1ccccc1OC(F)F 97394501 VTMSDEMRWZBRHJ-ZDUSSCGKSA-N 285.334 3.025 0 50 CGAA CN(C)C[C@H]1CCN(c2ccc3cccc(Cl)c3n2)C1 1506410456 KWZREJRFEGXWLI-GFCCVEGCSA-N 289.810 3.276 0 50 CGAA O=C(Nc1ccc(O)cc1)[C@@H]1C[C@H]1c1ccccc1 110448563 CXPCQRRMPYSHJH-LSDHHAIUSA-N 253.301 3.134 0 50 CGAA COc1ccc(Cl)cc1[C@H](C)NC[C@@H]1CC(C)=NO1 1615056901 NXAORJATIAPIFW-JQWIXIFHSA-N 282.771 3.164 0 50 CGAA Cc1ccc(OC[C@@H](O)Cn2cnc3ccccc32)c(C)c1 15860710 ILVGBJJQCDUVQD-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA Cc1nn(-c2ccc(Br)cc2)c(C)c1C=O 19433911 NXNTWHLCEXLMEX-UHFFFAOYSA-N 279.137 3.064 0 50 CGAA O=Cc1c(Br)cccc1N1CCC(F)(F)C1 169725231 QGDIJEPOHLJHOY-UHFFFAOYSA-N 290.107 3.107 0 50 CGAA C/C=C(\[C@H](O)c1ccccc1)n1nnc2ccccc21 5282669 BGAOUMOIWZCGNK-VNFRCDADSA-N 265.316 3.026 0 50 CGAA COc1ccc(CCNCc2ccc(F)cc2)cc1OC 2573302 VFVBZCVQNMHHOL-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA in-vitro c1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2ccco2)C3)cc1 253596434 RDQFKXWQIHGYDE-MSOLQXFVSA-N 296.414 3.376 0 50 CGAA COC[C@@](C)(NCc1ccc2cn[nH]c2c1)c1ccccc1 154706626 YUOKFYBYRZWNIB-GOSISDBHSA-N 295.386 3.214 0 50 CGAA CCCCOCCCNC(=S)Nc1ccccc1 2172483 ULTRWDLJWYIHBR-UHFFFAOYSA-N 266.410 3.180 0 50 CGAA CCOc1ccnc(N[C@H]2CCCc3nc(C)sc32)n1 1875275842 YDTRAJXCEQHJPY-NSHDSACASA-N 290.392 3.130 0 50 CGAA Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1C 100055894 OZJVMIJHEXQGSW-OVAAFMSASA-N 281.355 3.005 0 50 CGAA C[C@]12C[C@H]1CN(C(=O)c1nc(-c3ccccc3)cs1)C2 2325766626 ISHFEBNSGINANH-BLLLJJGKSA-N 284.384 3.292 0 50 CGAA Cc1ccc(OC(=O)C2(c3cccnc3)CCC2)cc1 2325789892 USTXKOFBNGIPRM-UHFFFAOYSA-N 267.328 3.417 0 50 CGAA Cc1cc(C)cc(NC(=S)NC(=O)Cc2ccccc2)c1 342141 KEWDQYWZRLPDQA-UHFFFAOYSA-N 298.411 3.359 0 50 CGAA Cc1cc(S(=O)(=O)c2ccccc2)c(C)s1 399778 GIPDEYVZSCNCHQ-UHFFFAOYSA-N 252.360 3.198 0 50 CGAA COc1cc(C(=O)O)cc(Cl)c1OC1CCCC1 470655 UYUBJGCPOOUMST-UHFFFAOYSA-N 270.712 3.368 0 50 CGAA CCc1ccc(OCC(=O)NCc2ccc(C)cc2)cc1 859459 AJKPGMOJKJYOIU-UHFFFAOYSA-N 283.371 3.253 0 50 CGAA CCc1sc(N)c(C(=O)OC)c1-c1ccccc1 2558533 JCOKGFUZPXBGSV-UHFFFAOYSA-N 261.346 3.346 0 50 CGAA Cc1cc(C)cc(OCCNC(=O)c2cccc(F)c2)c1 2839791 BTFLVMGHNCYAMB-UHFFFAOYSA-N 287.334 3.251 0 50 CGAA Cc1cccc(C[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)c1 2876997 HHVMNYHNXNQESR-CQSZACIVSA-N 297.329 3.256 0 50 CGAA CCCCN(C)c1ncnc2c1cnn2-c1ccccc1 2889507 JJRHBMILQOEOEP-UHFFFAOYSA-N 281.363 3.052 0 50 CGAA CC(C)(C)c1ccc(OCCNC(=O)c2cccnc2)cc1 2990566 ACDZHIMHAGCUIZ-UHFFFAOYSA-N 298.386 3.188 0 50 CGAA O=C(c1ccc2ccccn12)N1CCC[C@@H]1c1cccnc1 2356166411 WKRFPPUBIGQYSE-MRXNPFEDSA-N 291.354 3.312 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCCC1 3131444 SJVQNVIOFDZPLA-UHFFFAOYSA-N 258.243 3.333 0 50 CGAA C[C@@H]1Cn2c(nnc2C23CC4CC(CC(C4)C2)C3)S1 4127355 AVSGXPHSEGFVCN-XBVVOLJWSA-N 275.421 3.240 0 50 CGAA O=C(OCc1ccc(Br)cc1)c1ccco1 4593202 BPTDLKVJPVHCOG-UHFFFAOYSA-N 281.105 3.399 0 50 CGAA CCN1C(=O)S/C(=C/c2ccc(C)s2)C1=O 4695325 AMEWDNXLQQBOTJ-RMKNXTFCSA-N 253.348 3.113 0 50 CGAA O=C(NCc1ccccn1)Nc1cccc(C(F)(F)F)c1 4700931 NRZQMRAUJZHGQH-UHFFFAOYSA-N 295.264 3.422 0 50 CGAA O=C(Cc1ccc(Cl)cc1Cl)NCc1ccncc1 8194689 CRNFQMOCNZXBMG-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA CC[C@@H](Oc1ccccc1F)C(=O)NC1CCCC1 8495842 LXDKLJPTEBFERG-CYBMUJFWSA-N 265.328 3.042 0 50 CGAA Cc1cc(C)n(-c2ccc(OCCN3CCCCC3)cc2)n1 114184815 AXFWVBKTCFOTEN-UHFFFAOYSA-N 299.418 3.354 0 50 CGAA Cc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1 55291880 SYAIIOQSYKJWCK-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA CCOc1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 100624399 RMBROLJLMVLWBP-GLQYFDAESA-N 287.359 3.011 0 50 CGAA C[C@H]1c2cccn2CCN1Cc1ccc(Cl)o1 505638800 RSXBGDYJADQQBE-JTQLQIEISA-N 250.729 3.311 0 50 CGAA c1coc(-c2nc3nccc(-c4cccs4)n3n2)c1 67630501 JFBYWYYFPCGSNI-UHFFFAOYSA-N 268.301 3.113 0 50 CGAA O=C(Cn1ccc2c(Cl)cccc21)NCc1ccccn1 31819213 RADARPKTBVLDSS-UHFFFAOYSA-N 299.761 3.006 0 50 CGAA C[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H]1CCc1ccccc1 356131777 NYTOIGHHDWFZKZ-XIRDDKMYSA-N 287.403 3.035 0 50 CGAA Cc1cccc([C@@H]2CCCN(C(=O)c3ccccn3)C2)c1 77287570 YVOPPJXNDSBYLP-MRXNPFEDSA-N 280.371 3.410 0 50 CGAA O[C@H]1C[C@H](c2cccc(F)c2)N(c2ccncc2Cl)C1 281836106 YCFSTFXNGUBPCY-SWLSCSKDSA-N 292.741 3.186 0 50 CGAA Brc1ccc2c(c1)NCC1(CCC1)O2 259375155 VUMPONHKBAEIKS-UHFFFAOYSA-N 254.127 3.176 0 50 CGAA CN(Cc1ccccc1)c1ccc(Br)cn1 38537853 WVDSURJOVZYTTF-UHFFFAOYSA-N 277.165 3.481 0 50 CGAA in-vitro C[C@H](C(=O)N(C)Cc1ccsc1)n1cnc2ccccc21 48104189 JRCYKQFCMBWVRK-GFCCVEGCSA-N 299.399 3.317 0 50 CGAA c1ccc2c3c([nH]c2c1)[C@@H](N[C@@H]1C[C@H]2CC[C@@H]1O2)CCC3 289364526 ZNNAFZZSKGVVAC-BEMMVCDISA-N 282.387 3.455 0 50 CGAA O=C([C@H]1CCc2ccccc21)N1CCCC2(CCOCC2)C1 334271083 UDISQFDIDKBGNN-KRWDZBQOSA-N 299.414 3.136 0 50 CGAA CC/C(C)=C/CCn1c(=O)c(C)nc2ccccc21 95354851 ILJBYRMWOFBZFV-XYOKQWHBSA-N 256.349 3.451 0 50 CGAA COC(=O)c1cccc(CCN(C)CCc2ccccc2)c1 96027697 UVCNPHADLVPOEZ-UHFFFAOYSA-N 297.398 3.190 0 50 CGAA NC1(C(=O)Nc2nc3c(s2)CCCCCC3)CCCC1 237974509 HIXDJHYLMPYIEK-UHFFFAOYSA-N 293.436 3.012 0 50 CGAA CCc1noc(-c2oc3cc(OC)ccc3c2C)n1 95387220 QUCOIQXMWMGYDB-UHFFFAOYSA-N 258.277 3.362 0 50 CGAA Cc1c(-c2ccc(CN(C)C)cc2)c(C(F)(F)F)nn1C 96153567 JNEBEDJGVPHKGE-UHFFFAOYSA-N 297.324 3.476 0 50 CGAA C[C@@]1(c2ccccc2)CCCN(C(=O)c2ccns2)C1 91444561 LDZHADNCVSNLQP-MRXNPFEDSA-N 286.400 3.337 0 50 CGAA O[C@H](/C=C\c1ccccc1)[C@H](O)/C=C/c1ccccc1 254825105 AVIIWHKOUNFPIY-LNTCTAOHSA-N 266.340 3.135 0 50 CGAA Cc1cccc(CC2(N[C@@H](C)Cn3ccnc3C)CC2)c1 534657454 FIBBVGFGKBIMPX-HNNXBMFYSA-N 283.419 3.253 0 50 CGAA Cc1occc1C(=O)N[C@@H](C)c1nc2c(s1)CCCC2 534643814 DRRAKSQGCHHBLT-VIFPVBQESA-N 290.388 3.414 0 50 CGAA CCC1(Cn2cnc3ccc(F)cc3c2=O)CCC1 584895603 GSEAXLMUIYUZEQ-UHFFFAOYSA-N 260.312 3.116 0 50 CGAA CC(C)(CO)CSc1nnc2sc3ccccc3n12 585145888 OYRBGJIWUFVOLQ-UHFFFAOYSA-N 293.417 3.055 0 50 CGAA COCc1nc(CCc2ccccc2F)n(C(C)(C)C)n1 670444055 SVFXQBDCAXJDNF-UHFFFAOYSA-N 291.370 3.104 0 50 CGAA CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1 49582252 LPZHKCVGWZFNDC-UHFFFAOYSA-N 268.744 3.028 0 50 CGAA in-vitro C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@@H](C)O1 16513187 SAJFIXVXNKGFLT-PHIMTYICSA-N 273.298 3.315 0 50 CGAA CC1(C)CC(NC(=O)N2CCC[C@H]2c2cccnc2)C1 662123279 GHLMWPLGKGQGGV-AWEZNQCLSA-N 273.380 3.117 0 50 CGAA C[C@@H](NCc1ccccc1)c1cc(C(F)(F)F)n[nH]1 1775992618 URMUFTFKIQFDRU-SECBINFHSA-N 269.270 3.279 0 50 CGAA CCCCc1cc(Nc2cccc(-n3ccnn3)c2)ncn1 1655264066 SODPPPPDXUJINO-UHFFFAOYSA-N 294.362 3.144 0 50 CGAA CCCc1cnc(C)nc1N[C@H](CC)c1ccnn1C 1529160000 VSTWCQPLLRGBRI-CYBMUJFWSA-N 273.384 3.034 0 50 CGAA C[C@H]1C[C@H](C)CN(CCOc2ccc(F)cc2)C1 4912941 FAGAYSIDJCCGET-STQMWFEESA-N 251.345 3.182 0 50 CGAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1 5931358 UFOSTDDSRVVMBH-GFCCVEGCSA-N 290.388 3.396 0 50 CGAA O=C(c1ccccc1)N1CCC[C@@H](Nc2ccccc2)C1 11665184 PTOAVACQLURNPK-QGZVFWFLSA-N 280.371 3.403 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 12380537 BGHLAUDOKZOJPQ-ZDUSSCGKSA-N 299.345 3.178 0 50 CGAA CCC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21 14950912 QSSCPVSRBVZNDY-CQSZACIVSA-N 281.359 3.047 0 50 CGAA Cc1cc(O[C@H](C)C(=O)Nc2ccon2)cc(C)c1Cl 16604846 AEESJGOEVHPXMA-SNVBAGLBSA-N 294.738 3.351 0 50 CGAA CC(C)(C)OC(=O)N(CCCC(=O)O)Cc1ccccc1 19089454 PCKHPPARUKMUTN-UHFFFAOYSA-N 293.363 3.289 0 50 CGAA Cc1noc(C)c1CCN(C)Cc1nc2c(C)cccc2[nH]1 19811565 DYRWHYCQKIMBMY-UHFFFAOYSA-N 298.390 3.151 0 50 CGAA C[C@H](Nc1ccc(N2CCCCC2)nc1)c1ccnc(O)c1 926100905 JHFYYPLIDSDVRO-ZDUSSCGKSA-N 298.390 3.346 0 50 CGAA O=C(Oc1ccccc1)c1cc2ccccc2oc1=O 188410 OZSQFAOGBXJZMW-UHFFFAOYSA-N 266.252 3.012 0 50 CGAA CC(C)=CCCc1nc([C@@H](C)O)nn1-c1cccc(F)c1 2100554837 CGUAOUOQANXBTP-GFCCVEGCSA-N 289.354 3.359 0 50 CGAA CC(C)c1ccc(C(=O)N(C(C)C)[C@H](C)C(=O)O)cc1 2325807811 UMGJIRWCVZTODL-GFCCVEGCSA-N 277.364 3.134 0 50 CGAA COc1ccc(CC(=O)N2CCCc3ccccc32)cc1 29574 JXMZEMCNFCPVSO-UHFFFAOYSA-N 281.355 3.217 0 50 CGAA O=S(=O)(Nc1ccccc1Cl)c1ccccc1F 74645 CPGVCSOZABVDNZ-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA O=C(CCN1CC[C@@H](c2ccccc2)C1)c1ccco1 177661 HKXAITHKWSZGRG-OAHLLOKOSA-N 269.344 3.342 0 50 CGAA CCn1c([C@@H](O)c2ccc(C)cc2)nc2ccccc21 233937 QJVOGBUHWOKTKA-INIZCTEOSA-N 266.344 3.446 0 50 CGAA CCc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 240205 SQUFUVGDAMHDPI-CHWSQXEVSA-N 275.348 3.079 0 50 CGAA O=C(NCc1cccc(Cl)c1)NC1CCCCC1 398721 LEYQCHKCZKEZTF-UHFFFAOYSA-N 266.772 3.472 0 50 CGAA S=C(NCc1cccnc1)Nc1cccc(Cl)c1 452444 MXJDRCSUIDNGRW-UHFFFAOYSA-N 277.780 3.222 0 50 CGAA Cc1nc(NC[C@H]2CCCO2)c2c3c(sc2n1)CCC3 619891 WWHKTUDDNGFGGO-SNVBAGLBSA-N 289.404 3.079 0 50 CGAA CCOC(=O)c1cnc2c(F)cccc2c1Cl 1391841 RZBUGOGXQRAHCR-UHFFFAOYSA-N 253.660 3.204 0 50 CGAA Cc1cc(N)nn1Cc1ccc(Cl)cc1Cl 2537748 KEWFRECGAOYTCG-UHFFFAOYSA-N 256.136 3.129 0 50 CGAA COc1ccc(Br)cc1[C@@H]1CCCCN1 2582640 BJLLFGJZHAQELM-NSHDSACASA-N 270.170 3.272 0 50 CGAA O=C(Nc1cc(F)ccc1F)c1ccccc1F 3611343 PTYNUUHSBNFFRC-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA O=C(N1[C@H](c2ccc[nH]2)CC[C@@H]1c1ccc[nH]1)C(F)(F)F 6452933 ARCCDGSEIZVBJE-TXEJJXNPSA-N 297.280 3.310 0 50 CGAA Cc1cc(C)n([C@H](C)CC(=O)Nc2ccc(F)cc2)n1 7616305 WRUMGYCOPBNNTG-GFCCVEGCSA-N 275.327 3.229 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@@H]1COc2ccccc2C1 8112762 QYIZIIIBMSSCJY-LBPRGKRZSA-N 271.291 3.016 0 50 CGAA CCc1ccc(CCC(=O)Nc2cccnc2)cc1 10332190 GMWYNPGXENPXFP-UHFFFAOYSA-N 254.333 3.215 0 50 CGAA CC(C)Oc1ccccc1NC(=O)c1ccncc1 10683991 DTKSKVRGEMPBED-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2c(C)coc2C)cc1 9764027 KXGOSVGCYUSYPC-UHFFFAOYSA-N 272.304 3.107 0 50 CGAA CC(=O)[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 25558821 GGQKABWCJYUHBI-CZUORRHYSA-N 298.367 3.207 0 50 CGAA Cc1c(CN2Cc3ncccc3C2=O)oc2ccccc12 65424479 AYELVHYQDWDNHZ-UHFFFAOYSA-N 278.311 3.292 0 50 CGAA CC1=C(CCN2CCC[C@@H]2CO)C(C)(C)CCC1 216714 XLHIGVXKYDUBQV-CQSZACIVSA-N 251.414 3.360 0 50 CGAA CCc1ccc(CNCc2ccc(N(C)CC)nc2)s1 252487360 HVDQEVCSBMJFJQ-UHFFFAOYSA-N 289.448 3.451 0 50 CGAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1N 2537020 FDRJWMIHMGQACQ-UHFFFAOYSA-N 269.270 3.149 0 50 CGAA Cc1cc(N(C)C)n2nc(-c3ccccc3)c(C)c2n1 35477200 LPQQKCCCTMLWJC-UHFFFAOYSA-N 266.348 3.079 0 50 CGAA Cc1c(C)c(C)c(C(=O)C2CCNCC2)c(C)c1C 4014698 KYUWWJRUBKMXCX-UHFFFAOYSA-N 259.393 3.411 0 50 CGAA CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCCC1=O 5952860 KZWHBVLJQYVMME-IUODEOHRSA-N 293.338 3.372 0 50 CGAA CCc1nnc(S)n1-c1ccc(Cl)c(Cl)c1 6395494 HCTBCJOLUJHIKI-UHFFFAOYSA-N 274.176 3.425 0 50 CGAA Cc1cc(F)ccc1-c1cc(NCCO)nc2[nH]ccc12 72165124 ITKFKERLFPQVCS-UHFFFAOYSA-N 285.322 3.082 0 50 CGAA Cc1ccc(C(=O)N2CC[C@H](Cc3ccncc3)C2)cc1F 363717106 DAYXUNCIWGSASP-OAHLLOKOSA-N 298.361 3.234 0 50 CGAA Cc1ccncc1C(=O)N1CCOc2c(Cl)cccc21 336496333 IMESWVGMPGGHRZ-UHFFFAOYSA-N 288.734 3.083 0 50 CGAA O=C(CC[C@@H]1CCNC1)N(CC1CCC1)c1ccccc1 261788482 KDLVJXHOASFFTL-OAHLLOKOSA-N 286.419 3.209 0 50 CGAA CC(C)(C)CCC(=O)N1CC(C)(C)[C@H]1[C@H]1CCCO1 378042895 PQEGAQUFLCQMPB-TZMCWYRMSA-N 267.413 3.229 0 50 CGAA CN(C)[C@H]1CCc2[nH]c3ccc(Br)cc3c2C1 71789859 ALROKAKJPVGNST-JTQLQIEISA-N 293.208 3.349 0 50 CGAA CC(C)n1cc(CN(C)[C@@H](C)c2ccccn2)cn1 183678243 YFGPJHUCHWLJLH-ZDUSSCGKSA-N 258.369 3.052 0 50 CGAA CC1(C)CCC/C(=C\c2ccccc2)[C@@]1(O)CC(=O)O 196752948 CLQQCZWQFYFBCE-WKOYGUFESA-N 274.360 3.486 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 225272967 RXWAGMIDSQCZLQ-ZQDZILKHSA-N 273.376 3.067 0 50 CGAA Cc1nnc(-c2ccc(C[C@H]3CCCCO3)cc2)o1 82161485 IIMVFJCDOXBALZ-CQSZACIVSA-N 258.321 3.157 0 50 CGAA Cc1cccc(N(C)Cc2cc(-c3cnn(C)c3)no2)c1 184993786 LGCWWVGJSCBFQG-UHFFFAOYSA-N 282.347 3.020 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1c2ccccc2NC1(C)C 584879958 OWWISFDDGPTDSR-GFCCVEGCSA-N 262.353 3.457 0 50 CGAA CC1(CCC(=O)N[C@@H](Cn2ccnc2)c2ccccc2)CC1 584895593 RBBZYBFVYHPPAS-INIZCTEOSA-N 297.402 3.321 0 50 CGAA CC1(C)[C@H]2CC=C(CNCc3cccc(CO)c3)[C@@H]1C2 952982148 VOXHBXNBZFZTAZ-IRXDYDNUSA-N 271.404 3.261 0 50 CGAA Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@H]([C@H](C)N)C1 269284165 RMOWZNCKGFHQRQ-PMPSAXMXSA-N 288.435 3.074 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CCCC2(CC2)C1 186049895 VWBSZDQQVBGYEZ-UHFFFAOYSA-N 265.744 3.143 0 50 CGAA COc1nc(-c2ccc(OC(C)C)cc2)ncc1F 1239957320 BGUMPKUKHOVPBV-UHFFFAOYSA-N 262.284 3.079 0 50 CGAA C[C@H](c1nc(C2(CF)CC2)no1)c1cccs1 1616041008 ITVZXSJWNCJZPC-QMMMGPOBSA-N 252.314 3.284 0 50 CGAA CCOc1ccccc1OCCN1C[C@H](C)C[C@@H](C)C1 4845366 SXRFUISLTWIEON-HUUCEWRRSA-N 277.408 3.442 0 50 CGAA Cc1cc2ccccc2oc(=O)/c1=N\Nc1ccccc1 16663483 GYEOMIMUADZIAD-MNDPQUGUSA-N 278.311 3.029 0 50 CGAA FC(F)(F)CCOc1ccc(Br)nc1 169725580 MUDIUNILPKCXJM-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA Clc1cccc([C@H]2CCN(c3ncc4cn[nH]c4n3)C2)c1 1857674446 IRLPJQBSXPBMQR-NSHDSACASA-N 299.765 3.000 0 50 CGAA CN(Cc1ccccc1N)C[C@@H](O)c1ccc(Cl)cc1 584595973 FXCPNPDEMLIPBM-MRXNPFEDSA-N 290.794 3.088 0 50 CGAA O=C(O)[C@@H]1CCN(Cc2ccccc2F)[C@@H]2CCCC[C@H]12 585091672 LPTGUMPHKJWOFR-IIAWOOMASA-N 291.366 3.291 0 50 CGAA Cc1nc2cc(-c3cncc(N(C)C)n3)ccc2s1 1243934685 NJQDKFASPNWATB-UHFFFAOYSA-N 270.361 3.128 0 50 CGAA Cc1nc2cc(-c3cnc4c(c3)CNCC4)ccc2s1 1243936711 DHKNLOLATQHTJE-UHFFFAOYSA-N 281.384 3.312 0 50 CGAA C[C@@H](NC(=O)N[C@@H]1C[C@H]1c1ccco1)c1ccc(F)cc1 1251834579 WTCJXRVABIPUMC-LERXQTSPSA-N 288.322 3.335 0 50 CGAA C[C@H](NCc1cccnc1-n1ccnc1)C(C)(C)C(F)F 850422970 JLGVLFBUVSHLRQ-NSHDSACASA-N 294.349 3.037 0 50 CGAA Cc1ncc2ccc(C(=O)Nc3cc(F)ccc3F)cn12 1875254083 XNDQXRJPAWTNGX-UHFFFAOYSA-N 287.269 3.173 0 50 CGAA CO[C@@H]1CCC[C@@H](N[C@@H](C)Cc2cccc(O)c2)CC1 885969465 SWUGSADBYUIXTO-YSVLISHTSA-N 277.408 3.261 0 50 CGAA C[C@@H](C[C@@H](C)NCCn1ccnc1)SC1CCCC1 888098164 CBSLIQLVFRXLFQ-KGLIPLIRSA-N 281.469 3.316 0 50 CGAA CN(Cc1noc(C2CCC2)n1)[C@@H]1CCC(C)(C)C1 625386184 NBRRHGFBUXWEJS-GFCCVEGCSA-N 263.385 3.348 0 50 CGAA O[C@H](CNCc1cccc2occc12)Cc1ccc(F)cc1 2325870273 QEOQOFMDULMVTE-INIZCTEOSA-N 299.345 3.265 0 50 CGAA O=C(NC1CCCCCC1)c1ccc(Br)o1 35658 YJBFGKWEPKZCJA-UHFFFAOYSA-N 286.169 3.495 0 50 CGAA Cc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 1601254 LHVVPHWPKHHJQN-UHFFFAOYSA-N 252.528 3.304 0 50 CGAA O=C(COc1ccccc1Cl)NCCc1ccccc1 2592565 DDJLQQZJQWOYMJ-UHFFFAOYSA-N 289.762 3.078 0 50 CGAA Cc1ccccc1OCCOCCN1CCCCCC1 2838940 PLJSDHGYLSWSPU-UHFFFAOYSA-N 277.408 3.266 0 50 CGAA Cc1ccc(OCCOc2ccc(C=O)cc2)cc1 2997030 NPBJNYRWZKAIGN-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA CSc1ccccc1NC(=O)c1c(Cl)cnn1C 6700112 WSWVINOYYVKWCQ-UHFFFAOYSA-N 281.768 3.048 0 50 CGAA COC1CCN(c2cc(C)nc(-c3cccs3)n2)CC1 413037827 RRTYDYDAKHQZMP-UHFFFAOYSA-N 289.404 3.129 0 50 CGAA CC1(C)[C@H]2CC=C(COC(=O)[C@H]3C[C@H]4CC[C@H]3O4)[C@@H]1C2 225430170 QDBIZQAFENRHBF-AIEDFZFUSA-N 276.376 3.090 0 50 CGAA O=C(Nc1ccncc1)N1CCC[C@H]1COc1ccccc1 113361995 WPDCETJWVFZFDL-HNNXBMFYSA-N 297.358 3.157 0 50 CGAA CC1=CC[C@@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1 101758714 DCRQSHADRNZBTM-SNPRPXQTSA-N 269.344 3.089 0 50 CGAA aggregator CC(C)(C)NC[C@@H](O)c1ccc(Cl)c(Cl)c1 55029593 JHUSMJHDLXXVJT-LLVKDONJSA-N 262.180 3.415 0 50 CGAA CCOC(=O)c1n[nH]cc1CN(C1CCCC1)[C@H](C)CC 55041996 SETKBYYAZHHKFI-GFCCVEGCSA-N 293.411 3.130 0 50 CGAA CC(C)[Si](c1ncc(C=O)o1)(C(C)C)C(C)C 170170683 FBQMBIDSILZYSW-UHFFFAOYSA-N 253.418 3.373 0 50 CGAA FC(F)(F)c1cccc(CN2CC[C@H](N3CCCC3)C2)c1 60374483 WGRRWEGLTNDWPS-HNNXBMFYSA-N 298.352 3.376 0 50 CGAA Cn1ncc2[nH]c(-c3ccc4c5c(cccc35)CC4)nc21 20232404 LHMSMCRJOXQQKN-UHFFFAOYSA-N 274.327 3.215 0 50 CGAA CC(C)Cc1cc(-c2nc(Cc3ccccc3)n[nH]2)no1 65488775 QGSWNWBQZNFVGI-UHFFFAOYSA-N 282.347 3.249 0 50 CGAA CCC[C@@H](NC(=O)Cc1cc(C)no1)c1cccs1 67770858 BMMGVXIJIRDSKN-GFCCVEGCSA-N 278.377 3.245 0 50 CGAA CN(Cc1ccc(-c2ccn[nH]2)cc1)Cc1cccnc1 20586570 CEZABXJSWHFQMV-UHFFFAOYSA-N 278.359 3.104 0 50 CGAA CC(C)C[C@@H]1CN(Cc2cccc3[nH]ccc23)CCO1 216032701 QNFHYJRRPBNWHS-OAHLLOKOSA-N 272.392 3.415 0 50 CGAA C[C@@H](Cc1ccccn1)N(C)Cc1ccc(Cl)o1 216099276 JMNFGFYMTDUGKZ-NSHDSACASA-N 264.756 3.391 0 50 CGAA c1cncc(-c2noc(CN3CCCc4ccccc43)n2)c1 125277374 LBHHWQTUMMADFK-UHFFFAOYSA-N 292.342 3.084 0 50 CGAA O=S(=O)(c1ccccc1)[C@H]1CC2CCC1CC2 39274401 IACDGTVKZLAVPK-YIZWMMSDSA-N 250.363 3.039 0 50 CGAA C(=C/c1ccccc1)\CN1CC(c2ccccn2)C1 72137234 AUCIEEIHZBRBNH-RMKNXTFCSA-N 250.345 3.194 0 50 CGAA COC(=O)C1(c2cccc(C(F)(F)F)c2)CCC1 76858313 IYSNRCHQESRRHN-UHFFFAOYSA-N 258.239 3.300 0 50 CGAA O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCC[C@H](c2nccs2)C1 242302291 YRDSBYQUJMEBGJ-XDQVBPFNSA-N 288.416 3.061 0 50 CGAA CCCc1nc(-c2noc(-c3cc(C(C)C)[nH]n3)n2)co1 288961439 AHZSSSUENIXAPN-UHFFFAOYSA-N 287.323 3.191 0 50 CGAA CC(C)C[C@H](NC(=O)Nc1cccnn1)c1ccccc1 178249955 CYKHIICRMITWBK-AWEZNQCLSA-N 284.363 3.386 0 50 CGAA CCN(CC)Cc1cc(F)cc(Br)c1 86657821 YORLJVGPJYCIPS-UHFFFAOYSA-N 260.150 3.430 0 50 CGAA Cc1nccc2c1c(=O)n(C)c1cc(Cl)ccc21 141889068 NGOXVXZBVRJYMJ-UHFFFAOYSA-N 258.708 3.049 0 50 CGAA CC1(C)C(C(=O)Nc2cccc(-n3cccn3)c2)C1(C)C 344700151 HBEIYZFOGGJZLI-UHFFFAOYSA-N 283.375 3.493 0 50 CGAA Cc1nc(C(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)cs1 250942647 XCPUVPXGXZFJCU-IRUJWGPZSA-N 264.394 3.245 0 50 CGAA C[C@@H](Sc1ccc(Cl)cn1)C(=O)N1CCCCC1 253416129 VOCNZKAZPJNZLB-SNVBAGLBSA-N 284.812 3.228 0 50 CGAA C[C@H](c1cnccn1)N1CCC(COc2ccccc2)CC1 184469918 UUWFERKOQFKCPO-OAHLLOKOSA-N 297.402 3.329 0 50 CGAA CCc1oc2ccccc2c1CN1CC[C@H](OC)C1 353894664 DYNHJSXOATZYCS-LBPRGKRZSA-N 259.349 3.216 0 50 CGAA CCc1nc(CN2CCCC3(CCOCC3)C2)cs1 244795762 RNBALOJDHBXKPM-UHFFFAOYSA-N 280.437 3.098 0 50 CGAA CC[C@H]1Cc2c(cccc2-c2ccc(O)cc2)CN1 629738415 BNVLPYMWQAZSME-AWEZNQCLSA-N 253.345 3.484 0 50 CGAA COc1ccc(-c2cc(F)cc(C(=O)O)c2)c(OC)c1 65351659 IEUPEXRMIRIGQH-UHFFFAOYSA-N 276.263 3.208 0 50 CGAA in-vitro CCCOc1cc(Br)cc(C(=O)OC)c1 65337319 QFQNYJPSWVVVPI-UHFFFAOYSA-N 273.126 3.025 0 50 CGAA in-vitro Cc1csc(C2(NCc3ccoc3C)CCOCC2)n1 1615631374 WASXSMIEPOLIQF-UHFFFAOYSA-N 292.404 3.148 0 50 CGAA CC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 384143 WFIGIJDJVRRREW-UHFFFAOYSA-N 267.328 3.461 0 50 CGAA O=C(O)c1cc2c([nH]c1=O)CCCCCCCCCC2 297033 RUARTPLNDDXBFR-UHFFFAOYSA-N 277.364 3.293 0 50 CGAA Cn1ccnc1[C@H](O)c1cccc(OCc2ccccc2)c1 286325 QEPBYZNCTRQQTJ-QGZVFWFLSA-N 294.354 3.081 0 50 CGAA Cc1cc2cc(C(=O)Nc3cnn4c3NCCC4)ccc2o1 1506397745 YNCZKBIYMOUACP-UHFFFAOYSA-N 296.330 3.006 0 50 CGAA CCCCn1nc(C)nc1-c1cc(C)nn1C(C)(C)C 1857667826 BXILBEUTXGREDN-UHFFFAOYSA-N 275.400 3.314 0 50 CGAA CCOC(=O)[C@H](Cc1ccc(Cl)cc1Cl)C(C)=O 5598347 IKFUFYQFIKYEGT-LLVKDONJSA-N 289.158 3.304 0 50 CGAA CCCCC(=O)Nc1cc(C(=O)O)ccc1Cl 13425987 JJBHBFOQIMWPRL-UHFFFAOYSA-N 255.701 3.167 0 50 CGAA CN(C)CCNCc1ccc(-c2ccc(Cl)cc2)o1 19872469 CZVIXQPXXMLTCE-UHFFFAOYSA-N 278.783 3.251 0 50 CGAA CCn1nccc1C=Cc1nc(O)c2c(C)csc2n1 1857532410 IPEPUHAJECLPJU-UHFFFAOYSA-N 286.360 3.092 0 50 CGAA COc1ccc(C(=O)N2CC[C@H](c3ccccc3C)C2)nc1 336488315 FGYSFAGTQKGAQL-AWEZNQCLSA-N 296.370 3.028 0 50 CGAA CC[C@H]1CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1 154312013 JJGMPJCZLCEUGI-RISCZKNCSA-N 277.412 3.169 0 50 CGAA CC(C)Oc1cccc(C(=O)NCc2ccccc2)c1 4841935 BVZGBDPZWSWPMN-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA C[C@@H](CC(=O)O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 1857783039 KSPQWPKTSULVGB-SRVKXCTJSA-N 285.384 3.181 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1ccc(Cl)cc1F 1875379635 SKCCCTNNCRPCSE-ZBEGNZNMSA-N 257.736 3.198 0 50 CGAA CC(=O)c1c(C(C)=O)c(C)n(-c2ccccc2N)c1C 93398 WFSRIYUSVHDHSJ-UHFFFAOYSA-N 270.332 3.082 0 50 CGAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=S)N(c1ccccc1)N2 8579418 OVTBSTZJAQXFMX-WBMJQRKESA-N 289.448 3.428 0 50 CGAA c1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1 66556 MTIPGLXPYIMUHL-UHFFFAOYSA-N 297.383 3.195 0 50 CGAA CCOc1cc(C=O)cc(Br)c1OC(C)C 454325 GTORYZOQSPGQKE-UHFFFAOYSA-N 287.153 3.448 0 50 CGAA CC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1 526009 PNMRPWIFAKBUQW-NSHDSACASA-N 281.356 3.157 0 50 CGAA Cc1cc(CN2CC[C@@H](c3ccccc3)CCC2=O)on1 2356154874 NSNHCSKVBJDEOO-HNNXBMFYSA-N 284.359 3.279 0 50 CGAA CCCc1ccc(OC[C@H](O)CN2CCC(C)CC2)cc1 3684359 SDSWGMRXRGFCQR-QGZVFWFLSA-N 291.435 3.111 0 50 CGAA O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 4365455 IEGGOVHQZJEQIJ-ZJPYXAASSA-N 277.367 3.462 0 50 CGAA CCOc1ccccc1NC(=O)[C@H]1COc2ccccc2C1 8113970 MDHJDLLKBWLYBQ-CQSZACIVSA-N 297.354 3.275 0 50 CGAA c1ccc(-c2noc(CCCc3cccs3)n2)nc1 113708424 FDVAFZQIQLFFOM-UHFFFAOYSA-N 271.345 3.368 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)cc1 100305206 NMLKRPCNYVZMLU-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA CNc1ccnc(NCc2ccc(-c3ccccn3)s2)n1 65382293 CYQASPAOUPHUGW-UHFFFAOYSA-N 297.387 3.254 0 50 CGAA O=C(CCc1ccncc1)N1CC[C@H](Cc2ccccc2)C1 128264051 ZYGIEWYSBUXBOA-GOSISDBHSA-N 294.398 3.105 0 50 CGAA O=C(Nc1ccccc1F)c1cc(F)ccc1-n1cccn1 353339915 YACMMFPWMMTTFU-UHFFFAOYSA-N 299.280 3.403 0 50 CGAA NCc1c(Cl)c(Cl)c(CN)c(Cl)c1Cl 31331632 SEDAWQAAXOJIPH-UHFFFAOYSA-N 273.978 3.218 0 50 CGAA Cc1cc(CNC(=O)Cc2ccccc2)c2ccccc2n1 1423674 BEZDICYJPVSLAX-UHFFFAOYSA-N 290.366 3.402 0 50 CGAA CC(C)(C)OC(=O)NC(C(F)(F)F)C(F)(F)F 2975536 RZQYOLOZGCKGCI-UHFFFAOYSA-N 267.169 3.004 0 50 CGAA biogenic CCSCCN1Cc2ccccc2O[C@@H](C)C1 429140656 ZUKMMHHDOXNGDI-LBPRGKRZSA-N 251.395 3.023 0 50 CGAA C[C@H]1CSCCN1CCC(=O)Nc1ccccc1Cl 172592452 FQJIWABSOYTCGW-NSHDSACASA-N 298.839 3.106 0 50 CGAA Fc1cc(F)cc(CN2CCC[C@H]2c2ccn[nH]2)c1 253416951 XGHUPUJKAFCRMH-AWEZNQCLSA-N 263.291 3.025 0 50 CGAA COc1cccc([C@@H]2CCN2CC2(C)CCOCC2)c1 215655317 ONRRNWIBNICINZ-INIZCTEOSA-N 275.392 3.259 0 50 CGAA CC(C)(C)NC[C@H](O)[C@H]1CCc2cc3ccccc3nc21 71771782 AERLBXXSNSSCBZ-ZBFHGGJFSA-N 284.403 3.014 0 50 CGAA C[C@@H](CC(=O)NC1CC=CC1)Cc1cccc(F)c1 154478107 ACWVYBARILJNOJ-GFCCVEGCSA-N 261.340 3.229 0 50 CGAA C[C@@H]1CCC[C@@H](C(=O)N2CCCN(C3CCCC3)CC2)C1 172941253 ZDZUBEPAYMATCB-HZPDHXFCSA-N 292.467 3.290 0 50 CGAA CC(C)CC[C@@H](NCc1ccc(NC(N)=O)cc1)C1CC1 282755845 BCYSZCZVMWSNIQ-MRXNPFEDSA-N 289.423 3.482 0 50 CGAA CC(=O)c1cc(-c2ccccc2)n(CCC(=O)O)c1C 32919465 XFDINQMFYKEVAI-UHFFFAOYSA-N 271.316 3.141 0 50 CGAA COC(=O)CCCN1CCCC[C@H]1c1ccc(F)cc1 72126437 SPBJWVXVURMDIS-HNNXBMFYSA-N 279.355 3.306 0 50 CGAA CSc1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1 426615112 JKYGVJINSYXYMO-UHFFFAOYSA-N 270.357 3.444 0 50 CGAA CC(C)(C)C1CCC(CC(=O)NCCc2ncc[nH]2)CC1 178199080 INDUYDKUMIFTCU-UHFFFAOYSA-N 291.439 3.311 0 50 CGAA OCc1ccc(CN[C@@H]2CC[C@@H](c3cccc(F)c3)C2)o1 239367137 AHRCGOTZFYQPFD-UKRRQHHQSA-N 289.350 3.337 0 50 CGAA COC(=O)CC1CN(C(c2ccccc2)c2ccccc2)C1 95707322 YKGUTIOZGWBZNC-UHFFFAOYSA-N 295.382 3.271 0 50 CGAA Cc1nnc(N[C@H]2CCC[C@H]2Cc2ccc(F)cc2)o1 95388569 PUFWVEILDAMDOF-JSGCOSHPSA-N 275.327 3.340 0 50 CGAA O=C(O)CC[C@H]1CCCCN1Cc1ccc(Cl)o1 97259203 MYMJYZSBPTVLFB-SNVBAGLBSA-N 271.744 3.152 0 50 CGAA CCc1cc(CC[C@@H]2COc3ccccc3O2)nc(C)n1 244601842 DSTBKDNZHCTFMW-OAHLLOKOSA-N 284.359 3.120 0 50 CGAA Fc1ccc2c(c1)nc(C1CCC1)n2C1CCNCC1 299764614 BLDVIOAYGSUMOK-UHFFFAOYSA-N 273.355 3.367 0 50 CGAA Cc1ccc([C@@]2(C)N(O)[C@@H](C)C(c3ccccc3)=[N+]2[O-])cc1 584904461 WCXIOQLYGANTRZ-KSSFIOAISA-N 296.370 3.261 0 50 CGAA Cc1ncsc1CN(C)Cc1ccccc1-n1cccn1 670450305 DRDCYEHLGCIKTA-UHFFFAOYSA-N 298.415 3.269 0 50 CGAA Fc1ccc(CN2CCCN3CCC[C@H]3C2)c(Cl)c1 240412650 FNOLKSRXYQOBCI-AWEZNQCLSA-N 282.790 3.149 0 50 CGAA CC[C@@H](C(=O)Nc1cnn(CC)c1C)c1ccccc1 874819847 MRPWCDNMKCPUKO-CQSZACIVSA-N 271.364 3.344 0 50 CGAA Fc1ccc(N2CC[C@H](CNC3CCCC3)C2)cc1 67253446 CEPXMUGREYLDCQ-CYBMUJFWSA-N 262.372 3.184 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](Oc2cccc(N)c2)C1 95831081 UWRYMAUCFQPCQK-AWEZNQCLSA-N 292.379 3.047 0 50 CGAA in-vitro CC(=O)c1ccc(N2C[C@H](c3ccccc3)OC[C@H]2C)nc1 192654473 GDOYBAFTRRBVMR-CXAGYDPISA-N 296.370 3.251 0 50 CGAA Cc1ccc(F)c(NC(=O)NCc2cnoc2C2CC2)c1 1615585549 JBPYCBYOWAQBDD-UHFFFAOYSA-N 289.310 3.321 0 50 CGAA C[C@H]1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 220316 WNNUQIOCQMNFFA-RDJZCZTQSA-N 258.409 3.387 0 50 CGAA Cc1cccc2c1NCCN(C(=O)OC(C)(C)C)C2 12648505 KRENOWDAKOGMIJ-UHFFFAOYSA-N 262.353 3.158 0 50 CGAA COC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19609111 FYBKWMRUNPEAMQ-UHFFFAOYSA-N 281.355 3.032 0 50 CGAA C[C@H]1CCN(C(=O)c2cccc3cc(O)ccc23)[C@@H]1C 631617220 MXUPWHWBOMVQNQ-NWDGAFQWSA-N 269.344 3.416 0 50 CGAA Cc1nc2cc(-c3cc(N(C)C)ncn3)ccc2s1 1243934703 NVVTZNUQZKGMKR-UHFFFAOYSA-N 270.361 3.128 0 50 CGAA COC(=O)c1cccc2[nH]cc(C(=O)c3ccccc3)c12 953034038 XLTZHPCALABRGK-UHFFFAOYSA-N 279.295 3.186 0 50 CGAA Fc1cccc2c1CC[C@H]2Sc1nc2cncnc2[nH]1 1324140225 QCIWXBJIECLFJQ-GFCCVEGCSA-N 286.335 3.272 0 50 CGAA O=C(NC[C@@H]1CCC2(CC2)C1)c1csc2nnsc12 2325804843 XDKVLOGCHXKADY-MRVPVSSYSA-N 293.417 3.063 0 50 CGAA O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1O 139512 VBAHGZFODNVOAQ-UHFFFAOYSA-N 263.296 3.420 0 50 CGAA COc1cc(Cl)c(C)cc1NC(=O)C(F)(F)F 145413 AAWYRXDEPLWYGJ-UHFFFAOYSA-N 267.634 3.158 0 50 CGAA COC(=O)Nc1c(-c2ccccc2)nc2ccccn12 177340 CCUUWTAPFGOYGQ-UHFFFAOYSA-N 267.288 3.180 0 50 CGAA COc1ccc(CNC(=O)Nc2ccccc2)cc1 406519 DOWGYLFFXJEASR-UHFFFAOYSA-N 256.305 3.017 0 50 CGAA CCC(=O)N(Cc1cccs1)[C@H]1CCOC(C)(C)C1 520539 TUNOUFLMMTWPIV-LBPRGKRZSA-N 281.421 3.444 0 50 CGAA Cc1ccc(OCCCC(=O)NCc2ccco2)cc1 1773357 JVAZOVRTIJGDQW-UHFFFAOYSA-N 273.332 3.063 0 50 CGAA CCCCOc1ccccc1NC(=O)C(F)(F)F 1777619 WQOSVKMUYVFWDU-UHFFFAOYSA-N 261.243 3.366 0 50 CGAA CC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1 2989485 AXNNUFZXRDEQFA-RMKNXTFCSA-N 281.396 3.487 0 50 CGAA CCCCN(CP(=O)(OCC)OCC)C(=O)C1CC1 3002571 IYZPESBTHIPPDH-UHFFFAOYSA-N 291.328 3.249 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1O 4649198 WPBPDJCOPCNGAB-JTQLQIEISA-N 291.734 3.452 0 50 CGAA CCOP(=O)(Nc1ccc(Cl)cn1)OCC 4964281 LABHXJHDBYORDO-UHFFFAOYSA-N 264.649 3.328 0 50 CGAA CCOc1cc(C(=O)N(C)C(C)(C)CC)ccc1OC 225401213 XVKODWZVAGHYJX-UHFFFAOYSA-N 279.380 3.355 0 50 CGAA Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 2388730 OSOJQURMIYYFAY-UHFFFAOYSA-N 289.175 3.151 0 50 CGAA in-vitro CSc1cccc(CNC(=O)c2n[nH]c3ccccc23)c1 20785073 COXLOFUCXNBYOJ-UHFFFAOYSA-N 297.383 3.215 0 50 CGAA O=C(NCCOc1cccnc1)c1ccc2ccccc2c1 20600398 YGJBJNXKPJGYKY-UHFFFAOYSA-N 292.338 3.044 0 50 CGAA C=CC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1 136765007 WRVMYHFUDBYCJX-UHFFFAOYSA-N 263.300 3.150 0 50 CGAA Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 53356 QJCQJXOEXKINTC-UHFFFAOYSA-N 257.358 3.440 0 50 CGAA biogenic,in-vitro C[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 36378832 ANHNBZJWTALDIZ-DKTZCXADSA-N 250.382 3.179 0 50 CGAA COc1c(F)cccc1CN(C)CCC[C@@H]1CCCO1 215803053 JWBVLIUXKFSMBW-CQSZACIVSA-N 281.371 3.225 0 50 CGAA C[C@@H](NC(=O)c1cccc(-n2cccn2)c1)C1=CCCCC1 77470855 CNNVXOQJMSQFFX-CQSZACIVSA-N 295.386 3.491 0 50 CGAA O=C(O)c1cccc2cc(Br)ccc12 35855772 FGUOFYYCGXFXOY-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA CCOC(=O)c1ccc(Br)cc1Cl 37367600 HOKHTTHZNDQNPY-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA O=C(O)[C@@H](CC1CCCCC1)NCc1ccccc1 125242886 WTDFUDAYEVDUCA-OAHLLOKOSA-N 261.365 3.200 0 50 CGAA CCn1c(NCc2c(C)n[nH]c2C)nc2ccccc21 158881641 CALOPSOAXFSLPJ-UHFFFAOYSA-N 269.352 3.008 0 50 CGAA Fc1ccccc1[C@@H]1CCN(Cc2ccncc2)C1 72428088 HBUQIYHPEIIOTC-CQSZACIVSA-N 256.324 3.210 0 50 CGAA CCN(Cc1ccc2[nH]ccc2c1)Cc1cnn(CC)c1 240333252 FCLMRCUGZGFXHR-UHFFFAOYSA-N 282.391 3.406 0 50 CGAA C[C@H]1CN(C(=O)c2cc3sccc3[nH]2)CC2(CCC2)O1 335535597 LQMWPRVUMLINCC-JTQLQIEISA-N 290.388 3.013 0 50 CGAA CCC[C@H](C)CN[C@@]1(C)CCCC[C@H]1C(=O)OC 242302421 YSLHUAYHDOFJAK-YDHLFZDLSA-N 255.402 3.134 0 50 CGAA O=C(CCC(F)(F)F)N1CCC[C@@H]1c1nccs1 221434431 NKZNUUXSIYPYRC-MRVPVSSYSA-N 278.299 3.149 0 50 CGAA CCc1nc(-c2ccc(N3CCOCC3)cc2)ccc1C 426373552 APWMQVCZIUPJNL-UHFFFAOYSA-N 282.387 3.456 0 50 CGAA CNC1(c2ccccc2)CCN(Cc2ccccc2)CC1 143503136 NRBVGONDKPGVKH-UHFFFAOYSA-N 280.415 3.397 0 50 CGAA CCCC[C@H](NC(=O)c1ccoc1)c1cccnc1 534645983 RODIARHHGYKQIW-AWEZNQCLSA-N 258.321 3.336 0 50 CGAA Cc1nc(CNC(=O)c2scc3c2CCCC3)cs1 670462987 NNCQKFYDXBMSTI-UHFFFAOYSA-N 292.429 3.322 0 50 CGAA CN(C)C(=O)N1CCC[C@@H]1Cc1ccccc1Cl 193561843 GFTOICYNSUOLBB-GFCCVEGCSA-N 266.772 3.029 0 50 CGAA CCC(O)(CC)CN[C@@H]1CCCc2c(OC)cccc21 194873846 RNTNMNYECCXHJI-OAHLLOKOSA-N 277.408 3.213 0 50 CGAA CC(C)c1ccc(CCCNc2nccc(N)n2)cc1 1529145588 CZCQBQWMTOERLI-UHFFFAOYSA-N 270.380 3.227 0 50 CGAA Cc1c(N)c(Br)cc(Br)c1F 15443751 UUASIFHVSSSHAB-UHFFFAOYSA-N 282.938 3.241 0 50 CGAA in-vitro Cc1noc(Cl)c1CC(=O)N1CCCC(C)(C)CC1 152651188 SCQMXUMYLQBUIQ-UHFFFAOYSA-N 284.787 3.218 0 50 CGAA O=C(CCc1c[nH]c2ccccc12)Nc1cccnc1 5688442 JPHFRACVEOWEGV-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA CCn1cc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)cn1 1775979848 ZTBOKQLIZYGTNZ-PZFKGIAWSA-N 283.379 3.010 0 50 CGAA CO[C@@H](C)c1cccc(Cc2c(C)nn(C)c2C)c1 1772808752 AHSATCYUIWSBNV-ZDUSSCGKSA-N 258.365 3.335 0 50 CGAA O[C@H](Cc1ccccc1)C1CCN(C[C@@H]2CC23CCC3)CC1 19229114 ZZAPDSQVUPAWDJ-RBUKOAKNSA-N 299.458 3.492 0 50 CGAA Cc1cc(=O)c2cccc(-c3cccc4nc(O)[nH]c34)c2[nH]1 1857721302 JCAXMZHDLWDFHQ-UHFFFAOYSA-N 291.310 3.085 0 50 CGAA CC(C)(F)c1nc(-c2ccc(N3CCCCC3)nc2)no1 132507075 AECDVERLSLOQKT-UHFFFAOYSA-N 290.342 3.327 0 50 CGAA CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(Cl)cc2)C1 19850809 WWWIVVADARKSAS-CYBMUJFWSA-N 296.798 3.221 0 50 CGAA in-vitro c1cc(N[C@H]2CC[C@@H]3[C@H]4OCC[C@H]4[C@H]23)cc(-n2ccnc2)c1 902933855 OZCNCKBQSXWOFP-NNPSNHGLSA-N 295.386 3.098 0 50 CGAA C[C@@H](Nc1ccc(N2CCCCC2)nc1)c1ccnc(O)c1 926100904 JHFYYPLIDSDVRO-CYBMUJFWSA-N 298.390 3.346 0 50 CGAA c1cnc2ccnc(N3CCC[C@H]3[C@H]3CCCOC3)c2c1 1875286753 DOJZQRFHEDVFSN-BBRMVZONSA-N 283.375 3.025 0 50 CGAA C=CC(=O)N(C1CC1)C1CC(c2ccccc2C)C1 1875366002 NDHCPYYTFADDGT-UHFFFAOYSA-N 255.361 3.418 0 50 CGAA O=C(Nc1ccnn1C1CCC1)c1cc(Cl)c(Cl)[nH]1 890350062 SJZNPZABTTVEKS-UHFFFAOYSA-N 299.161 3.495 0 50 CGAA C=CC(=O)Nc1ccc(Sc2cccc(OC)c2)cn1 1775998101 ZSMPLLJPBDVKAK-UHFFFAOYSA-N 286.356 3.366 0 50 CGAA C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc2ccccc2o1 263094320 UYIPNYAGPSGUGT-BXUZGUMPSA-N 273.332 3.118 0 50 CGAA CCc1c(C)nc2cc(-c3ccc(C)cc3)nn2c1O 100047938 LNJROBVGVFKNFD-UHFFFAOYSA-N 267.332 3.281 0 50 CGAA Cc1cc(C(=O)N2CCC(C3(O)CC3)CC2)ccc1Cl 652662803 CBKAZOPFINVENS-UHFFFAOYSA-N 293.794 3.026 0 50 CGAA CC[C@H](C(=O)O)N(C)Cc1cccc(-c2cccs2)n1 2325798342 QKRMCKQOERHYDV-CYBMUJFWSA-N 290.388 3.105 0 50 CGAA Cn1c(=O)n(C[C@@H]2CC[C@]3(C2)CC3(F)F)c2ccsc21 2325801792 WKALJNGXSOPFRF-RNCFNFMXSA-N 298.358 3.227 0 50 CGAA CC(C)c1cc(CN[C@@H](c2ccccc2)c2ncc[nH]2)on1 126913382 IEWNTYGVTOLIFR-INIZCTEOSA-N 296.374 3.400 0 50 CGAA CCc1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C 76530 XVXYAGCYQBAFHM-UHFFFAOYSA-N 271.316 3.055 0 50 CGAA Cc1cc(OC(=O)C2CC2)c2c3c(c(=O)oc2c1)CCCC3 91105 PNFLISGUMASQDG-UHFFFAOYSA-N 298.338 3.296 0 50 CGAA COc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)cc1 291888 ALKNHPTWYBJECR-UHFFFAOYSA-N 295.346 3.031 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)c1 393582 HGOCUIVFSFVMKK-CXAGYDPISA-N 289.375 3.461 0 50 CGAA CN(C(=O)c1cc2ccccc2oc1=O)C1CCCCC1 453496 UNYCTCQOEGAHNT-UHFFFAOYSA-N 285.343 3.198 0 50 CGAA COc1ccc(C)cc1S(=O)(=O)NC1CCCCCC1 527933 XNQZZLHFXFZEIZ-UHFFFAOYSA-N 297.420 3.005 0 50 CGAA COC(=O)c1sccc1OCc1ccc(F)cc1 1387405 RAUPKWHRUCKBSO-UHFFFAOYSA-N 266.293 3.253 0 50 CGAA O=C1CC[C@H](c2ccccc2)CCN1Cc1cscn1 2356169148 MUPJHCRXKVVBQX-AWEZNQCLSA-N 286.400 3.439 0 50 CGAA CC(C)c1ccccc1OCC(=O)Nc1cccnc1 4749961 UXMLRJAMVCKBFC-UHFFFAOYSA-N 270.332 3.223 0 50 CGAA COc1ccccc1CNC(=O)COc1ccc(C)cc1C 4783757 OBKJORYZPOOHKD-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA C[C@@H](NC(=O)c1cccs1)c1nc(-c2ccccc2)no1 4998440 WDXLYBJDIRESOD-SNVBAGLBSA-N 299.355 3.289 0 50 CGAA NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1 6096054 UMBZDAJGYNJMGS-UHFFFAOYSA-N 269.735 3.180 0 50 CGAA COc1ccc(NC(=O)Cc2cc(C)ccc2C)cc1 10701007 VKTMIKJKIWLDBN-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA CC[C@@H]1CCCCN1c1nnc(-c2ccccc2)n1C 225688289 HCUMSTYYZPZXIG-CQSZACIVSA-N 270.380 3.251 0 50 CGAA Cc1ccccc1CN1CCN(c2ccc(F)cc2)CC1 55543487 ZVDGPODUVIQZLR-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA Cc1ccc(NC(=O)N[C@@H](c2ncc[nH]2)C(C)C)cc1 225837846 NSDSEXNWCDABAB-CYBMUJFWSA-N 272.352 3.237 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21 100503361 WUFKHTCJORATCP-KFZJALRRSA-N 293.366 3.253 0 50 CGAA Cc1c(Cl)ccc(OCCCCN2CCNCC2)c1C 22942785 UVSDUXSZFGDRBD-UHFFFAOYSA-N 296.842 3.021 0 50 CGAA CCc1cc(-c2ccccc2CO)ccc1NC(C)=O 67842597 LTKFFIKWPQFQFP-UHFFFAOYSA-N 269.344 3.367 0 50 CGAA COc1ccc(Cc2nncn2-c2ccccc2C)cc1 67818183 PILAKPPEJJZVJK-UHFFFAOYSA-N 279.343 3.175 0 50 CGAA CC(=O)N[C@H]1C[C@@H](CC(C)C)O[C@@H](c2cccc(O)c2)C1 65383011 OYOQILCWOMLUTM-USXIJHARSA-N 291.391 3.163 0 50 CGAA O=C(Cc1ccccc1O)N1CCC[C@@H]1c1cccc(F)c1 171264724 ZDXUDBSYIYYPOE-MRXNPFEDSA-N 299.345 3.438 0 50 CGAA O=C(Nc1ccccc1Cl)c1cc(C2CC2)on1 32876664 UTNPMTKEFGJYRK-UHFFFAOYSA-N 262.696 3.458 0 50 CGAA NC(=O)c1csc(-c2cccc3ccsc23)n1 67935350 UXFMXOLTRUKXKT-UHFFFAOYSA-N 260.343 3.124 0 50 CGAA COc1cc(CO)ccc1OCc1ccccc1C 4838744 BAFYNIJEYHHHAJ-UHFFFAOYSA-N 258.317 3.075 0 50 CGAA COc1ccc(-c2cc([C@](C)(O)c3cccnc3)on2)cc1 6658003 VZENESLJWVMNAX-QGZVFWFLSA-N 296.326 3.001 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3cncs3)cc2)c1C 358155814 PAGKBAGYLNRMLV-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA Cc1cccnc1CCNC(=O)C[C@@H]1C[C@H]1c1ccccc1 452801454 YDLMGYNNPLDKJP-IRXDYDNUSA-N 294.398 3.243 0 50 CGAA O=[S@@](c1ccccc1)c1cccc2cccnc12 71766125 LSNFVNYRCGIFLA-GOSISDBHSA-N 253.326 3.402 0 50 CGAA Nc1ccnc2c(-c3cccc4c3CCNC4)cccc12 71615091 AIIRSYDQZPDCGC-UHFFFAOYSA-N 275.355 3.130 0 50 CGAA O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cccc(O)c1 378571917 WEYPIZLGKSBRJD-UHFFFAOYSA-N 279.299 3.035 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)N[C@@H]1C[C@H]2CC[C@H]1C2 225271302 NFOAQAZCQBYQNX-NURSFMCSSA-N 281.758 3.326 0 50 CGAA FC(F)(F)c1cc(N2CC[C@H](CN3CCCC3)C2)ccn1 287366169 QCYJURILZUPNNE-GFCCVEGCSA-N 299.340 3.023 0 50 CGAA O[C@](Cc1ccccc1)(CN1CCCC1)c1ccccc1 96027129 SBHQFACFWZTPNT-LJQANCHMSA-N 281.399 3.213 0 50 CGAA CCCc1ccc(CN2CCCC[C@H]2CC(=O)O)o1 97088579 VMXCQNPIMSHKIS-LBPRGKRZSA-N 265.353 3.061 0 50 CGAA Clc1ccc(-c2cn(CCNc3ccccc3)nn2)cn1 91518711 WYSBUHICFLQEEB-UHFFFAOYSA-N 299.765 3.106 0 50 CGAA CCCN(CCC)C[C@H](C)NC(=O)OC(C)(C)C 526056029 DMHFFLUYOJEFDF-LBPRGKRZSA-N 258.406 3.022 0 50 CGAA CC(C)(CN1CCCCCC1)NC(=O)CCC(F)(F)F 534649865 GZQBPGHJQXTGHB-UHFFFAOYSA-N 294.361 3.100 0 50 CGAA C[C@@H](Cn1cccn1)NC1(c2ccc(Cl)cc2)CC1 443100518 FNUYUOQBJYJOGQ-LBPRGKRZSA-N 275.783 3.204 0 50 CGAA Cc1nccn1-c1ccc(CN[C@H]2CCCSC2)cc1 584890301 USRGXHGIJVFJKB-HNNXBMFYSA-N 287.432 3.166 0 50 CGAA CC(C)(O)[C@@H]1CCN(Cc2[nH]c3ccccc3c2Cl)C1 670447789 PQMQXUYCZIZANL-LLVKDONJSA-N 292.810 3.414 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(-c2ccc[nH]c2=O)cc1 65339685 NJFAIABOYAHIPF-UHFFFAOYSA-N 286.331 3.389 0 50 CGAA in-vitro COCCC(C)(C)CNC(=O)c1cccc(Cl)c1F 185734702 NONQYMDGKSJDLL-UHFFFAOYSA-N 287.762 3.272 0 50 CGAA C[C@@H]1C[C@@H](CCNC(=O)Cc2ccccc2Cl)CCO1 273476669 FULXSKHDLJFPIW-OLZOCXBDSA-N 295.810 3.204 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN[C@@H]1CCC[C@H]2C[C@H]21 646092836 MQZPQIZJMDABIS-YWPYICTPSA-N 292.810 3.365 0 50 CGAA Cc1c(NC(=O)[C@H]2CCCO[C@@H]2C)cnn1C1CCCC1 192698260 XAPAQKLUIJLMRS-OCCSQVGLSA-N 291.395 3.060 0 50 CGAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1c[nH]nc1C1CC1 585126836 JMFLLGYIHOAVFK-DLOVCJGASA-N 259.353 3.052 0 50 CGAA Cc1noc(C)c1-c1ccc(CCC(=O)O)c(F)c1 657200961 OAEIAINVJLXJRW-UHFFFAOYSA-N 263.268 3.115 0 50 CGAA CCc1nn(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1CC 1615737123 NYABSYRDFIUEEV-CABCVRRESA-N 297.402 3.287 0 50 CGAA O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1 61909 VFPYFCBYQRAYFS-RMKNXTFCSA-N 258.708 3.387 0 50 CGAA CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1 106328 XIHQAXMEESFAHZ-ZHACJKMWSA-N 299.326 3.417 0 50 CGAA CC(C)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 5610703 ZAJCGGFTWIKEDQ-CYBMUJFWSA-N 281.421 3.231 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)N1CCC[C@@H](C)C1 13745220 BUWFBBFXKVQUGD-GDBMZVCRSA-N 275.392 3.411 0 50 CGAA CCOC(=O)N1CCN(Cc2cccc3ccccc23)CC1 19634073 WCZZKXZBYFJSDY-UHFFFAOYSA-N 298.386 3.114 0 50 CGAA CC[C@H](Nc1ncnc2ccc(C)nc12)c1ccncc1 1857672171 AKHTVVAYEKKAFS-ZDUSSCGKSA-N 279.347 3.291 0 50 CGAA CC(C)c1nc(-c2nccn2-c2ccccc2CO)co1 1857693335 RZNOCHWQRAJOKK-UHFFFAOYSA-N 283.331 3.143 0 50 CGAA COC[C@H](NC(=O)c1occc1-c1ccccc1)C1CC1 155416728 PNPBCOLMOBNWSL-HNNXBMFYSA-N 285.343 3.101 0 50 CGAA Cc1nnc(Nc2cccc(-c3cccnc3)c2)nc1C 1875309459 VISMMFRIWVPSEN-UHFFFAOYSA-N 277.331 3.294 0 50 CGAA CC(C)(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 12381286 ZSSZIBZOMGFGLC-UHFFFAOYSA-N 294.826 3.030 0 50 CGAA CC(=O)OCCCc1cccc(NCc2nocc2C)c1 1775994034 QENPMWKMPCIKGN-UHFFFAOYSA-N 288.347 3.091 0 50 CGAA O=C(O)c1ccc(-c2cc(F)cc(F)c2)cc1F 38068132 QLAKXJKAHWLDKM-UHFFFAOYSA-N 252.191 3.469 0 50 CGAA in-vitro O=C(O)CC1c2ccccc2CCc2ccccc21 39262080 HSDZVXREBVRCMC-UHFFFAOYSA-N 252.313 3.392 0 50 CGAA Fc1ccc(Cl)cc1CNC[C@@H]1CCc2nccn2C1 275579857 OXJFMEOVODUSGV-NSHDSACASA-N 293.773 3.028 0 50 CGAA COc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cn1 98999 SLNFODQEEVWVOI-UHFFFAOYSA-N 298.676 3.274 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1Cl 53368 KOOIZLHXFSOYRX-NWDGAFQWSA-N 295.766 3.478 0 50 CGAA COc1ccccc1NC(=O)Nc1cccc(C)n1 275372 YXJSBPUKTFEBLS-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA S=C(Cc1cccc2ccccc12)N1CCOCC1 457815 VRSUIPOWWMOBFR-UHFFFAOYSA-N 271.385 3.042 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2ccccc2)cc1 514421 YLEIIDIWMUWGIR-GFCCVEGCSA-N 271.316 3.101 0 50 CGAA COc1ccc2c(OC)c3ccoc3nc2c1OC 35525 SLSIBLKBHNKZTB-UHFFFAOYSA-N 259.261 3.007 0 50 CGAA biogenic,in-vitro CCOc1ccc(-c2noc(-c3ccncc3)n2)cc1OC 2358600 ZPKBMTWQHTUPSK-UHFFFAOYSA-N 297.314 3.206 0 50 CGAA Cc1cnnc(-c2ccc([C@H](C)N3CCOCC3)cc2)c1C 2356143227 ZKSBKIVNKRUXNX-HNNXBMFYSA-N 297.402 3.154 0 50 CGAA COC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 2774179 WKJFCDMOKUFFGZ-CABCVRRESA-N 295.338 3.215 0 50 CGAA Cc1cc(C)c(S(=O)(=O)Nc2ncccc2C)cc1C 6697776 XJYHBKMXUAJCBU-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA CCC(=O)Nc1cccc(C(=O)Nc2cccc(OC)c2)c1 6728930 UKARIZJOAVIRAX-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA COc1ccc(NC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 6741924 FGFUWPCNRMXPBF-VXGBXAGGSA-N 262.353 3.205 0 50 CGAA CCCn1ncc(-c2ccnc(N3CCCCCC3)n2)c1C 20915550 LMKHXYJVNJUAAE-UHFFFAOYSA-N 299.422 3.439 0 50 CGAA Cc1ccc([C@H]2CN(CC3Cc4ccccc4C3)CCO2)o1 225639216 MJKMOCHUKAFUCW-LJQANCHMSA-N 297.398 3.376 0 50 CGAA COC1CC(N[C@H](C)Cc2cn(C)c3ccc(F)cc23)C1 414568211 MTCMFIYGSGFGLJ-VCANKDNSSA-N 290.382 3.015 0 50 CGAA CC(C)O[P@@]1(=O)CC[P@@](=O)(OC(C)C)C1 22016522 SVWXELWBAYJRJS-GASCZTMLSA-N 254.203 3.364 0 50 CGAA C[C@@H]1CCC[C@@H](N(CCCN)Cc2ccco2)[C@@H]1C 32919840 ZSXDGBYADISEHJ-IIAWOOMASA-N 264.413 3.255 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1nnc(-c2ccccc2)o1 65454849 MLSVASDFWBFBKQ-GFCCVEGCSA-N 289.379 3.030 0 50 CGAA CC1CCN(c2ccnc(Br)c2)CC1 44118686 FNIJSMHJMXKJSD-UHFFFAOYSA-N 255.159 3.080 0 50 CGAA COC1=N[C@@H]2Nc3ccccc3N(C)[C@H]2[C@@H]1c1ccccc1 40455911 KESBYWNFDZROSE-ULQDDVLXSA-N 293.370 3.085 0 50 CGAA Cc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F 41095380 QVLBWOJJAYNXBV-UHFFFAOYSA-N 285.384 3.135 0 50 CGAA CNC(=O)COc1ccccc1-c1cccc2ncccc12 426405163 OTISFFISIXMLCY-UHFFFAOYSA-N 292.338 3.027 0 50 CGAA CN(Cc1ccccc1)c1ncc2c(n1)CC(C)(C)C[C@H]2N 91645908 SNRSDTUMXCZSRR-OAHLLOKOSA-N 296.418 3.085 0 50 CGAA CCOCC1(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)CCC1 534633690 RHGKZFJPIJRXQA-JKSUJKDBSA-N 287.403 3.113 0 50 CGAA CCOCCN(C)CC1(N2CCCCC2)CCCCC1 823324753 ZFBBULUOJVNVHF-UHFFFAOYSA-N 282.472 3.144 0 50 CGAA c1ccc2c3c([nH]c2c1)CCN([C@@H]1CCSC1)C3 670445183 VXRZDIUWVCMCOY-LLVKDONJSA-N 258.390 3.032 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1conc1-c1ccccc1 952965626 FGNWJYVMJFBOPZ-ZDUSSCGKSA-N 268.316 3.132 0 50 CGAA C[C@H]1C[C@H](c2ccccc2)CN1C(=O)c1ccccc1N 170681638 SITFXEJXVJSMDJ-ZFWWWQNUSA-N 280.371 3.287 0 50 CGAA COc1ccc([C@H]2C[C@@H](C)N(C(=O)N(C)C(C)C)C2)cc1 190758907 PHAMWTLHQGJNRV-HIFRSBDPSA-N 290.407 3.333 0 50 CGAA CN(C)Cc1ccc(-c2ccc3c(c2)NC(=O)CC3)cc1F 649438106 UIXGHFSASYQDAF-UHFFFAOYSA-N 298.361 3.439 0 50 CGAA CCOC1(C(=O)N2CCc3c(C)cccc32)CCCC1 585081078 HSTDXWYNHDILKV-UHFFFAOYSA-N 273.376 3.233 0 50 CGAA Cc1ncc(F)c(-c2ccc(Br)cc2)n1 1615055661 KMCWUABWPXGLAV-UHFFFAOYSA-N 267.101 3.354 0 50 CGAA O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCCC1 44073 IWJDQSCPRSABBK-CSKARUKUSA-N 287.359 3.268 0 50 CGAA CCc1nccn1C[C@H](C)NCc1ccc2[nH]c(C)cc2c1 1506427004 WEPHOLLZYUACGK-AWEZNQCLSA-N 296.418 3.414 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1 2863219 MPKVJGJWXRMYNM-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2cccs2)cc1 475736 DMGIDXXIAXFYNY-RMKNXTFCSA-N 273.357 3.086 0 50 CGAA C[C@@]12C[C@H]1CN(c1nnc(-c3ccccc3)s1)C2 1800410343 QRGAIIZKDNMQEK-FZMZJTMJSA-N 257.362 3.051 0 50 CGAA CCOc1cc(C)c(-c2csc(N)n2)cc1OCC 3722614 XTFOCEXRUFRLPE-UHFFFAOYSA-N 278.377 3.498 0 50 CGAA in-vitro O=C(O)c1nc(-c2ccccc2)oc1N1CCCCC1 1775965071 UCKYEGKPXDYLRM-UHFFFAOYSA-N 272.304 3.030 0 50 CGAA CC[C@@]12C[C@H]1CN(C1CCN(Cc3ccccc3)CC1)C2 1772818988 DPHFKOBUOQUINJ-HKUYNNGSSA-N 284.447 3.383 0 50 CGAA COc1ccc(-c2[nH]c(-c3ccccc3)c(C)[n+]2[O-])cc1 5535704 JGGYUSJZZGQMBK-UHFFFAOYSA-N 280.327 3.299 0 50 CGAA CC(=O)Nc1cccc(NC(=O)/C=C/c2cccs2)c1 12379739 PJRGVORHYBAHHG-BQYQJAHWSA-N 286.356 3.358 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 12381319 FWIRSPFOXVFAPZ-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA C[C@@H](NC(=O)CCC1CCCCC1)[C@H]1CCCO1 12383263 SFDKHJVQENOTTA-TZMCWYRMSA-N 253.386 3.031 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 12508070 CERLGXAGGNYXLC-UHFFFAOYSA-N 271.707 3.469 0 50 CGAA O=C(CCc1ccccc1)NCc1ccccc1F 13327434 FCBFWNQRJNYDAS-UHFFFAOYSA-N 257.308 3.075 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl 13590126 VFNOGKDAMGVACN-RYUDHWBXSA-N 277.751 3.328 0 50 CGAA CSCCNCc1c[nH]nc1-c1ccc(C)c(C)c1 15065504 WNYTTXYNRYLTAZ-UHFFFAOYSA-N 275.421 3.146 0 50 CGAA Cc1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12 16029246 LQZPYSVHMRIOES-UHFFFAOYSA-N 278.311 3.089 0 50 CGAA Cc1ccccc1NC(=O)CC[C@H](CC(C)C)C(=O)O 16649908 DXQSHOQUQQRORR-CYBMUJFWSA-N 277.364 3.461 0 50 CGAA c1ccc(CNc2ncnc3c2oc2ccccc23)nc1 17446462 ARQCGXLVWFVTMX-UHFFFAOYSA-N 276.299 3.383 0 50 CGAA c1csc([C@H]2CCCCN2Cc2ccc3nn[nH]c3c2)n1 19744346 ABPBWZRIIZNJFA-CQSZACIVSA-N 299.403 3.142 0 50 CGAA Brc1ccccc1CNC1CCCC1 19883676 SZBAQHFCXWORMN-UHFFFAOYSA-N 254.171 3.481 0 50 CGAA Brc1ccc(-c2nc3ccncc3[nH]2)cc1 15042008 DZMIYOZJDXXAIV-UHFFFAOYSA-N 274.121 3.387 0 50 CGAA in-vitro CC(C)CC1(CNC(=O)c2cccc3c2OCCO3)CC1 150750566 CGFFSRUHAVGPHH-UHFFFAOYSA-N 289.375 3.014 0 50 CGAA CCOc1nc(C(=O)N(C(C)C)C2CCCCC2)co1 903038831 HAVIXBZTUREBGC-UHFFFAOYSA-N 280.368 3.257 0 50 CGAA Cc1ncccc1Oc1ncnc(-c2cncc(O)c2)c1C 1236573068 DLKJHCOGYULZIX-UHFFFAOYSA-N 294.314 3.048 0 50 CGAA CCc1nc[nH]c1C(=O)N(CC1CC1)c1ccc(C)cc1 923671398 KRONQQJBZAFOTE-UHFFFAOYSA-N 283.375 3.337 0 50 CGAA C[C@@H]1C[C@@H](c2noc(-c3ccc([C@@H](C)N)cc3)n2)CCO1 841827608 RPDJYTKQYVZVOU-GYSYKLTISA-N 287.363 3.039 0 50 CGAA O=C(c1ccc2c(n1)CCC2)N1CC[C@H](c2ccccc2)C1 1875275917 NYWFNEAFWWGJST-INIZCTEOSA-N 292.382 3.200 0 50 CGAA C[C@H](NC[C@@H]1COC2(CCCCCC2)O1)c1ccsn1 1875394033 RQZGVLKFSCWNOR-QWHCGFSZSA-N 296.436 3.260 0 50 CGAA C[C@H](CNC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1775996363 FXNPJVYYZBGGCK-GFCCVEGCSA-N 294.358 3.488 0 50 CGAA Fc1ccc(/C=C/c2nn3c(C4CC4)nnc3s2)cc1 20721914 GPADGHBCCBWNCU-FPYGCLRLSA-N 286.335 3.373 0 50 CGAA Cc1cc(C2CN(C[C@H]3C[C@@H]3c3ccc(F)cc3)C2)no1 2325788816 ISMQVIDJZXBLDE-CZUORRHYSA-N 286.350 3.325 0 50 CGAA CN(Cc1cccc(Cl)c1)C1=NC[C@@H](c2ccccc2)N1 2325864435 OOSDWTONKZLSLT-INIZCTEOSA-N 299.805 3.472 0 50 CGAA CCOC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 31718 VFFFCWNRGQFYQE-UHFFFAOYSA-N 297.354 3.435 0 50 CGAA Cc1oc2c(c1C(=O)Nc1ccc(C(=O)O)cc1)CCCC2 34904 ZPFSVOFLICKMPE-UHFFFAOYSA-N 299.326 3.417 0 50 CGAA Cc1ccc(C(=O)N2CCCCC2)cc1Br 38566 FVLDLKJJBILBIZ-UHFFFAOYSA-N 282.181 3.384 0 50 CGAA O=c1oc(-c2ccco2)nc2ccc(Br)cc12 184775 OITCTVDJVATGCK-UHFFFAOYSA-N 292.088 3.211 0 50 CGAA Cc1ccc([C@@H](NC(N)=O)c2cccc(C)c2)cc1 228187 BGYOYUBJHHPQCU-OAHLLOKOSA-N 254.333 3.061 0 50 CGAA CC1(C)C[C@@H]([C@@H](CCN)Cc2ccccc2)CCO1 244185 IGPXGEIGHLYILV-HOTGVXAUSA-N 261.409 3.399 0 50 CGAA C[C@H](c1ccccc1)c1ccccc1OCC(=O)O 391278 XYDZCORSCONYOD-GFCCVEGCSA-N 256.301 3.302 0 50 CGAA BrC1(Br)[C@@H]2CCCC[C@H]21 1683050 IFLNHZYJRFDRRU-PHDIDXHHSA-N 253.965 3.293 0 50 CGAA Cc1cc(=O)n2c3ccccc3nc2n1Cc1ccccc1 2442978 CBYHIHFNAJRSJQ-UHFFFAOYSA-N 289.338 3.006 0 50 CGAA O=C(COc1ccccc1)NCCSC1CCCCC1 2813548 HDTPPZGMVFPZKC-UHFFFAOYSA-N 293.432 3.248 0 50 CGAA C[C@H]1C[C@@H](N(CCCN)Cc2ccco2)CC[C@H]1C 4820464 UDTRLIVLFCHUOX-ILXRZTDVSA-N 264.413 3.255 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccc(C)cc2)c1 4841008 MWRLITJZPGPKSP-UHFFFAOYSA-N 269.300 3.173 0 50 CGAA C[C@@H](NC(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CCCO1 6700408 QLJRIWWGZCJHDF-PRHODGIISA-N 286.734 3.168 0 50 CGAA O=C(Nc1ccc(Cl)cc1)OCc1ccncc1 15781897 VVWBLHDELSSFHM-UHFFFAOYSA-N 262.696 3.484 0 50 CGAA CCOc1ccc(-c2c[nH]c(CC)n2)cc1OCC 65501197 WFJDCUIJXLJNPC-UHFFFAOYSA-N 260.337 3.437 0 50 CGAA C[C@H](c1ccccc1)c1nccn1CCCn1ccnc1 67541408 YZIWKUNWWOYCIV-OAHLLOKOSA-N 280.375 3.322 0 50 CGAA CCc1nc(C)c(CN2CCC[C@H]2c2ccccn2)[nH]1 67967081 NUNXTIWXTRRPLQ-HNNXBMFYSA-N 270.380 3.013 0 50 CGAA CCCn1cc(C(=O)N2CC[C@H]2c2cccs2)c(C)n1 216352647 BXHQZTXUTQKGIM-ZDUSSCGKSA-N 289.404 3.250 0 50 CGAA CCOCCC(=O)Nc1ccccc1SCC 76796182 GSKIFHUHOLJVMY-UHFFFAOYSA-N 253.367 3.164 0 50 CGAA CCCCc1ccc(-n2c(S)nnc2COC)cc1 6390645 AWTKHHDJEWKBLU-UHFFFAOYSA-N 277.393 3.045 0 50 CGAA COc1cccc(CC(=O)N2CC(c3ccccc3F)C2)c1 361210820 CYJYSONRXLFPIO-UHFFFAOYSA-N 299.345 3.003 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)NCc1cccnc1 172307295 RKHUWTLWZBWNBE-PBHICJAKSA-N 295.386 3.169 0 50 CGAA CN(CC[C@H]1CCCCO1)C(=O)CSc1ccccc1 215893973 KZVMKSKYTOAAEM-CQSZACIVSA-N 293.432 3.196 0 50 CGAA Cc1cc(C)c(-c2nccn2CCCn2cncn2)cc1C 77424105 SNGDUUSBSCVVSD-UHFFFAOYSA-N 295.390 3.157 0 50 CGAA COc1ccc(NC(=O)N2[C@H]3CCC[C@H]2CC3)cc1F 336633556 IIIQZZXYNWCDSR-RYUDHWBXSA-N 278.327 3.383 0 50 CGAA CCCOc1ccc(CNC(=O)N2CCCCO2)c(C)c1 283137351 GYSRCQJATAWGPK-UHFFFAOYSA-N 292.379 3.021 0 50 CGAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccc(Cl)nc1 241588052 OZFSNZJTFSPFIL-XGFWRYKXSA-N 290.794 3.290 0 50 CGAA CNc1nc(NCCc2ccccc2)nc2ccccc12 41146832 NWDZLBZCJSOOMW-UHFFFAOYSA-N 278.359 3.326 0 50 CGAA CC[C@H](C)c1ccc(-c2nc(N(C)C)n(C)n2)cc1 426724061 WXSNWBFQDJOVRA-NSHDSACASA-N 258.369 3.062 0 50 CGAA Cc1cccc(CN(C)Cc2ccc([S@@](C)=O)cc2)c1 178408059 LHYKJOLCAZVUJM-HXUWFJFHSA-N 287.428 3.364 0 50 CGAA CN=c1[nH]c(C)c(-c2cccc([C@@H](C)OC)c2)s1 426739602 DKNJJBXDZFCQIT-SNVBAGLBSA-N 262.378 3.290 0 50 CGAA CC(=O)c1cccc(-c2cccc(-n3cnnc3)c2)c1 96150119 WNZVQASVJAPIQZ-UHFFFAOYSA-N 263.300 3.137 0 50 CGAA CC(C)Oc1ccc(C[C@H]2COc3ccccc3C2)nn1 91781760 WIOJYFRZUFDZAB-ZDUSSCGKSA-N 284.359 3.058 0 50 CGAA C[C@H](NC(=O)Nc1ccon1)c1nc(C(C)(C)C)cs1 183563823 UCAIIOBHVUASDL-QMMMGPOBSA-N 294.380 3.311 0 50 CGAA Cc1cccc(C)c1NC(=O)NCC[C@@H]1CCCOC1 299801517 ZQWQBVIUEGIEAQ-AWEZNQCLSA-N 276.380 3.242 0 50 CGAA Nc1c(Cl)cc(Br)c2scnc12 1772715948 BVMHEQFMLGHAAO-UHFFFAOYSA-N 263.547 3.294 0 50 CGAA FC(F)(F)c1ccnc(NCCC[C@H]2CCCCO2)n1 186076675 SNQYDBGVQDAQJE-SNVBAGLBSA-N 289.301 3.257 0 50 CGAA Cc1cccc(C)c1NC(=O)N1C[C@H](CO)c2ccccc21 583651901 VNRIJUDRYCMDCS-CQSZACIVSA-N 296.370 3.431 0 50 CGAA COc1cccc2c1CN(C(=O)C(C)(C)C1CC1)CC2 653984617 NTJPCCDIFHZKGW-UHFFFAOYSA-N 273.376 3.016 0 50 CGAA C[C@H](Cc1ccccn1)NC1CCN(c2ccccc2)CC1 655838004 HWIGNWZCRPYMCQ-MRXNPFEDSA-N 295.430 3.271 0 50 CGAA O=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1Cc2cccnc2C1 568503423 WTMKRZWORHKQER-PWSUYJOCSA-N 298.308 3.293 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1C[C@@H]2CCC[C@H]21 766257034 HTASRAXFVVIEEJ-GXSJLCMTSA-N 265.744 3.060 0 50 CGAA COc1cc2c(cc1OC)[C@@H](C(C)C)NC(C)(C)C2 5912691 JJJVELHBFGBXKV-OAHLLOKOSA-N 263.381 3.325 0 50 CGAA Clc1ncc(Br)c(OCc2ccccc2)n1 12359466 PFOACTPILUWRCT-UHFFFAOYSA-N 299.555 3.472 0 50 CGAA in-vitro CC(C)=CCC/C(C)=C/CN1C[C@H]2CCN(C)C(=O)[C@H]2C1 1772806121 ULBNKNLIMFBXTA-HHHZRULFSA-N 290.451 3.089 0 50 CGAA CC(C)c1ccc(-c2nc3ncccn3c2C=O)cc1 12404831 ZKICESLVDZXWOY-UHFFFAOYSA-N 265.316 3.332 0 50 CGAA CC(C)CNC(=O)c1ccc(N2CCCCC2)cc1 12382277 BRPVFQPKQIUDLK-UHFFFAOYSA-N 260.381 3.063 0 50 CGAA CCCC(=O)Nc1ccc(NC(=O)c2ccncc2)cc1 14838916 RFDBJFSHXZTXID-UHFFFAOYSA-N 283.331 3.073 0 50 CGAA Cc1ccc2nsnc2c1NC(=O)c1ccc(F)cc1 16348800 XZYOJLRWNGEBBH-UHFFFAOYSA-N 287.319 3.391 0 50 CGAA CC(C)(C)OC(=O)[C@@H]1CCCN1CC1CCCCC1 157184463 KDSHLMFXCWLZHK-AWEZNQCLSA-N 267.413 3.373 0 50 CGAA Cn1ccc2cc(-c3nccn3CC[C@H]3CCOC3)ccc21 1857732316 LQWACAFVQYPPIS-AWEZNQCLSA-N 295.386 3.468 0 50 CGAA O=C(Nc1ccccc1Br)c1ccccc1O 3296940 UUVHVGDXYGUCJM-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA O=C(CC1(C(=O)O)CCC1)N1CCCCc2ccccc21 261613922 FLIJNWABLWASBH-UHFFFAOYSA-N 287.359 3.001 0 50 CGAA O=C(NC[C@@H]1CCCC12CC2)Nc1cnn(C2CCC2)c1 934299626 CAPIUDPMECRPHT-LBPRGKRZSA-N 288.395 3.310 0 50 CGAA CC(C)(CF)NC(=O)c1cc(-c2c(F)cccc2F)no1 1121134758 SCBQPVGUSHBNCY-UHFFFAOYSA-N 298.264 3.098 0 50 CGAA CC(C)(C)c1csc(CN2CCC[C@@H](C(=O)O)CC2)n1 1875273645 XIQVYQFINVVTTN-LLVKDONJSA-N 296.436 3.127 0 50 CGAA c1ccc2c(c1)NCC[C@@H]2CN=c1ccnc(C2CCC2)[nH]1 1875341652 BBPQLTDSILLGLE-CQSZACIVSA-N 294.402 3.177 0 50 CGAA O=C(O)c1c(NC2CCC2)ccc(F)c1OC(F)(F)F 1875319123 ZVMCZGVUBCHTHV-UHFFFAOYSA-N 293.216 3.387 0 50 CGAA Cc1ccccc1OCC(=O)N[C@@H](C)c1ccccc1 130080 JEOKNHXXGPBOIV-AWEZNQCLSA-N 269.344 3.251 0 50 CGAA CC(C)COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 147046 IEPKUKLCZHTVGG-UHFFFAOYSA-N 289.253 3.000 0 50 CGAA Cc1cc(SCC(=O)O)c(Cl)cc1Cl 156579 VPCNIUHVMZIJDP-UHFFFAOYSA-N 251.134 3.479 0 50 CGAA COc1ccccc1NC(=O)CCN1C[C@@H](C)C[C@H](C)C1 253992 IPFUXRKOKQMRLZ-KBPBESRZSA-N 290.407 3.002 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2cccc(C)n2)c1 315864 JRUNSEDXUCPNTF-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA COc1nccn2c(-c3cc(F)cc(Cl)c3)cnc12 2356146516 JOGXWHRUCGWZOI-UHFFFAOYSA-N 277.686 3.197 0 50 CGAA CCc1cc(Br)cc2cc(C(=O)O)[nH]c12 2582698 FQEFSQKQROBLDB-UHFFFAOYSA-N 268.110 3.191 0 50 CGAA Cc1cc(C)nc(NC(=O)CCCc2ccccc2)n1 2728878 SSTCRMYYHKFNFX-UHFFFAOYSA-N 269.348 3.055 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2C(C)(C)C)no1 6729026 IBTHMTGZSMMLEW-NWDGAFQWSA-N 264.369 3.318 0 50 CGAA CC(C)Sc1nnc(NC(=O)c2ccccc2F)s1 7321727 YWWKUPFSSFZFPE-UHFFFAOYSA-N 297.380 3.430 0 50 CGAA CCCCNC(=O)c1ccc(CN2CCCCC2)cc1 10325898 BEMVFKPWSCJACI-UHFFFAOYSA-N 274.408 3.202 0 50 CGAA Cc1ccccc1N(C=O)C(=O)[C@@H]1[C@H](C)[C@H]2C=C[C@H]1C21CC1 101856851 YAHGUTOHXUAZFR-KCYZZUKISA-N 295.382 3.333 0 50 CGAA Cc1csc(NC(=O)c2ccc3ncsc3c2)n1 10554504 ZQWNKFIGHYGYBM-UHFFFAOYSA-N 275.358 3.314 0 50 CGAA O[C@H]1CC[C@](c2ccccc2)(N2CCCCC2)CC1 101164135 KPRUAZBLIREHPD-QAQDUYKDSA-N 259.393 3.303 0 50 CGAA in-vitro CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1 803 WURBVZBTWMNKQT-ZDUSSCGKSA-N 293.754 3.124 0 50 CGAA biogenic,in-vitro CC1(C)Cc2cccc(NCC[C@@H]3CCCO3)c2O1 252510484 ZLVCSMSHXICGNY-ZDUSSCGKSA-N 261.365 3.381 0 50 CGAA Cc1nc(=O)c(Cl)c(-c2cccc(OCC(C)C)c2)[nH]1 214985212 YFQAUELGVHAKOG-UHFFFAOYSA-N 292.766 3.434 0 50 CGAA C[S@](=O)c1cccc(NC(=O)c2ccoc2C2CC2)c1 281152764 BDSWKTFVESCEBC-FQEVSTJZSA-N 289.356 3.147 0 50 CGAA CC(C)CCN1CCC(NC(=O)OC(C)(C)C)CC1 71956907 SDCUXNHQOGZUDP-UHFFFAOYSA-N 270.417 3.022 0 50 CGAA CC[C@@H]1c2cccn2CCN1C(=O)c1cccc(COC)c1 151279302 MLILCLPAZIOIOV-MRXNPFEDSA-N 298.386 3.242 0 50 CGAA Cc1cnc(CN(C)C(=O)[C@@H](c2ccccc2)C(C)C)[nH]1 216221968 VBDPZNYIIWODCZ-MRXNPFEDSA-N 285.391 3.116 0 50 CGAA C[C@@H]1CCCN1Cc1ccc(CCC(C)(C)O)cc1 72424658 HGLOVSQRGXBIBV-CQSZACIVSA-N 261.409 3.374 0 50 CGAA Cc1ccccc1[C@H](O)CNC1CCC2(CCCO2)CC1 372697475 UBTLUFLFKUOOTF-IIIMJFFVSA-N 289.419 3.110 0 50 CGAA O=C([C@@H]1CC2CCC1CC2)N1CCC[C@H]1C1CCOCC1 334218118 DMCZMJFDJGNEAJ-MMADZMRASA-N 291.435 3.230 0 50 CGAA CCCC[C@H]1C=CCN1Cc1cnn2c(C)cc(C)nc12 215210676 KLXOGJFQBUVYKX-INIZCTEOSA-N 284.407 3.277 0 50 CGAA CC(C)(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(O)cc1 49548923 KSOHAHFGAVRCEH-GFCCVEGCSA-N 285.347 3.467 0 50 CGAA O=C(O)c1ccc([C@@H]2CCCN(Cc3ccncc3)C2)cc1 95373281 URJGMONRVLMXPA-QGZVFWFLSA-N 296.370 3.159 0 50 CGAA CC(C)c1noc(CNC2[C@@H](C)CCC[C@@H]2C)n1 182710207 CGRMDIZANBYIHI-QWRGUYRKSA-N 251.374 3.107 0 50 CGAA CC/C=C/CC(=O)NCCCc1nc2cc(F)ccc2[nH]1 252497170 QALXFQHKVZJDOY-ONEGZZNKSA-N 289.354 3.107 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)o1)[C@H]1CC[C@@H](O)CC1 299780403 SODQRLNFCQVNMK-GASCZTMLSA-N 299.370 3.114 0 50 CGAA CC(C)CC(C)(C)NC(=O)N1CC(c2ccncc2)C1 820988965 YDSXCIQSRBLKHO-UHFFFAOYSA-N 275.396 3.015 0 50 CGAA CCC1(CC)C[C@@H]1CNC(=O)c1cc(O)ccc1F 822677212 ZLEJEWAWDLZLCG-SNVBAGLBSA-N 265.328 3.087 0 50 CGAA Cc1cc(C)c2ncn(CCCc3ccccn3)c(=O)c2c1 584888477 KFSMPSOATCQJCT-UHFFFAOYSA-N 293.370 3.041 0 50 CGAA C[C@H]1CCCCN1CCN(C)Cc1cnccc1Cl 952873514 XWVCUBDKQWEBBZ-ZDUSSCGKSA-N 281.831 3.041 0 50 CGAA O=C1CCC[C@@H](n2cc3ccc(Br)cc3n2)C1 1384881741 HAHXGRVSTHEURM-LLVKDONJSA-N 293.164 3.483 0 50 CGAA CCOC1CC(CC(=O)NCc2nccc3ccccc23)C1 191573384 UFXMELYXWOQMMR-UHFFFAOYSA-N 298.386 3.056 0 50 CGAA CCOC(=O)c1nc2ccccn2c1Cc1cccc(C)c1 582469080 WKRCWVYRFANCCG-UHFFFAOYSA-N 294.354 3.410 0 50 CGAA CCC[C@]1(C(=O)O)CCCN(Cc2csc(CC)n2)C1 62878033 MQVBDUBJXCQJQG-HNNXBMFYSA-N 296.436 3.172 0 50 CGAA CCCN1CCN([C@@H](CC)c2ccc(F)cc2)CC1 738299297 KUCXHOSYEQOUBP-INIZCTEOSA-N 264.388 3.304 0 50 CGAA Cc1cc(NC(=O)[C@@H]2CCc3nccn3C2)ccc1Cl 655340471 DTVGEBCHFCUKTK-LLVKDONJSA-N 289.766 3.046 0 50 CGAA c1ccc2cc(CNC3(c4ncon4)CCC3)ccc2c1 1616034489 MDMGUCKXYUOHCP-UHFFFAOYSA-N 279.343 3.392 0 50 CGAA c1cn(-c2ccc3c(c2)COC3)c(-c2cnsc2)n1 1772819830 VARYKEUAKBGATD-UHFFFAOYSA-N 269.329 3.026 0 50 CGAA Cc1ccc(C)c(NC(=O)COc2ccccc2F)c1 5104976 GZGOXRQHXINOAA-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CCN(CC)CCC[C@H](C)NC(=O)NC1CCCCC1 5591589 YEQZUGWOEXKKRH-AWEZNQCLSA-N 283.460 3.129 0 50 CGAA CC(C)COc1ccc(C(=O)Nc2cccnc2)cc1 12382370 UEAXSOAUDSTEQB-UHFFFAOYSA-N 270.332 3.369 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cc1C 12843531 NPBSSIPYBRJIAC-UHFFFAOYSA-N 286.306 3.345 0 50 CGAA O=C(NCCCN1CCCCC1)Nc1ccc(Cl)cc1 14181504 LSYHTVMRGVZMJY-UHFFFAOYSA-N 295.814 3.338 0 50 CGAA Cc1cc(C(=O)Nc2cccc(-c3nc[nH]n3)c2)ccc1F 363097449 WHUWEKNNDBQWJI-UHFFFAOYSA-N 296.305 3.172 0 50 CGAA COc1ccc(C)cc1NCc1ccc2c(c1)OCO2 4982369 JTLUVLAFLJBUJL-UHFFFAOYSA-N 271.316 3.344 0 50 CGAA CC(C)CN(C(N)=O)[C@H](C)c1ccccc1Cl 240534525 GOGNSKGYPSHGBP-SNVBAGLBSA-N 254.761 3.438 0 50 CGAA Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3)oc2n1 269575 IBODDJLGVKYUBJ-UHFFFAOYSA-N 284.290 3.397 0 50 CGAA CCOc1ccc(Cl)cc1-c1ncc2c(ncn2C)n1 2100534595 OWBWOMARLURYCK-UHFFFAOYSA-N 288.738 3.082 0 50 CGAA C[C@@H]1[C@H](C(=O)N2CCC=C(c3ccccc3O)C2)[C@@H]1C1CC1 2325791368 SRDQMWOAZZQYKY-IGNZVWTISA-N 297.398 3.300 0 50 CGAA Cc1cccc(C2=CCN([C@@H](C(=O)O)C3CC3)CC2)c1C 903962789 NBHPYZOWQMMXSY-QGZVFWFLSA-N 285.387 3.256 0 50 CGAA O=C(c1ccco1)N1CCC[C@H](c2ccccc2)C1 177774 LHNXOHICBYMMGK-AWEZNQCLSA-N 255.317 3.299 0 50 CGAA CCc1ccc(OCc2nc(-c3ccccn3)no2)cc1 236716 ZSIKBHCCMWVINA-UHFFFAOYSA-N 281.315 3.273 0 50 CGAA COc1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)cc1 245405 NJNSUAFGXKWRID-SFHVURJKSA-N 294.354 3.393 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1cccc(F)c1 362361 BPGIHIGUMPRJBE-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA CC(=O)[C@H](C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 488517 RCMROVGQFYVIEZ-LBPRGKRZSA-N 274.316 3.075 0 50 CGAA C[C@@H]1CCc2c(sc3[nH]c(=S)nc(N)c23)C1 506860 XYQNAGGEYUXJJY-RXMQYKEDSA-N 251.380 3.061 0 50 CGAA Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 2585831 WWDMSBGBNGEQDH-GFCCVEGCSA-N 279.336 3.036 0 50 CGAA CCC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 2721570 FDNRDSFLLOEBBV-INIZCTEOSA-N 279.343 3.179 0 50 CGAA Cc1ccc(C)c(OS(=O)(=O)c2ccccc2)c1 2835802 ZUNMPVHFWUAVAH-UHFFFAOYSA-N 262.330 3.071 0 50 CGAA Cc1cccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)c1 4010940 VWZYVUSISCBLJJ-DLBZAZTESA-N 287.403 3.416 0 50 CGAA C[C@H](c1ccccc1)[C@H]1OC[C@H](CN2CCCCC2)O1 4012232 ODYIWFSYHAIAAO-PVAVHDDUSA-N 275.392 3.018 0 50 CGAA Fc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1 4487461 GXEVXVIDRZOSCP-UHFFFAOYSA-N 288.229 3.011 0 50 CGAA CCCCc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1 6730740 XVFRUFOWXLFIJO-CZUORRHYSA-N 275.392 3.327 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCc1cccs1 227219589 HTPWWJPNKGMWPK-XBFCOCLRSA-N 279.405 3.008 0 50 CGAA CC(=O)Oc1ccc2c(Cc3ccccc3F)noc2c1 20731927 JPSRLZINCSPTGQ-UHFFFAOYSA-N 285.274 3.483 0 50 CGAA C[C@H](Nc1ccc(-c2nccn2C)nn1)c1ccccc1 67974280 IKXMNHJVBQRHJF-LBPRGKRZSA-N 279.347 3.050 0 50 CGAA c1ccc(-c2ccc(CN[C@@H]3CN4CCC3CC4)o2)cc1 20477270 OIQJHPQXGQWBHH-QGZVFWFLSA-N 282.387 3.130 0 50 CGAA c1ccc(CSc2ncc(-c3ncc[nH]3)cn2)cc1 67834395 DVZITZVQVSCTPE-UHFFFAOYSA-N 268.345 3.159 0 50 CGAA CC(=O)c1cccc(NC(=O)N2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 252672365 QACNFHBBKNAGHE-DARAHFNDSA-N 284.359 3.151 0 50 CGAA O=C(O)Cc1ccccc1C(=O)Nc1cccc(Cl)c1 2381041 RBOJNYKJGWNZMI-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA O=C(Nc1ccccc1)Nc1nccc(-c2ccccn2)n1 3125420 QCOHYBVSNVRQIO-UHFFFAOYSA-N 291.314 3.183 0 50 CGAA CC(C)Oc1ccc([C@H]2CCC[C@H]2NCC(=N)O)cc1 328588587 JKDZYZIJBQNIIF-HUUCEWRRSA-N 276.380 3.235 0 50 CGAA COc1ccc(NC(=O)N2CCC3(CCC3)C2)cc1OC 150746051 PJQWRCIJNOXSSI-UHFFFAOYSA-N 290.363 3.112 0 50 CGAA Cc1cccc(CNC(=O)[C@@H](C)Oc2ccccc2)c1 31108517 WOODQGJGSQKXOR-CQSZACIVSA-N 269.344 3.079 0 50 CGAA Cc1ccc([C@H]2CSCCN2C[C@H]2CCOC2)cc1 334449803 QTRPCMJRZDMVFC-GDBMZVCRSA-N 277.433 3.121 0 50 CGAA CN(C)c1ccc(Cl)cc1NC(=O)[C@H]1CC1(C)C 337622537 BEOYHRSBQRILDO-SNVBAGLBSA-N 266.772 3.391 0 50 CGAA CCC1(CNC(=O)c2cc3nc(C)ccc3o2)CC1 178176825 GLPSWHOFZNOEQL-UHFFFAOYSA-N 258.321 3.056 0 50 CGAA O=C(NC1(Cc2ccc(Cl)cc2)CC1)[C@@H]1CC12CC2 426620298 VPXNWRRDPXGZBS-ZDUSSCGKSA-N 275.779 3.331 0 50 CGAA C[C@H](c1ccc(-c2cnsn2)cc1)N1CCCC1 426518343 PNPDZBPLTHGWMX-LLVKDONJSA-N 259.378 3.362 0 50 CGAA Cc1cc(-c2cccc(OC(C)C)c2)cnc1-n1cnnc1 96141727 QUMSSGAXRUXWBU-UHFFFAOYSA-N 294.358 3.425 0 50 CGAA CC(C)c1ccoc1C(=O)NC[C@]1(O)CCCC1(C)C 294140281 LFDGRNKLQNEFSM-MRXNPFEDSA-N 279.380 3.074 0 50 CGAA CSCc1noc(CN2CCC[C@@H]2c2ccccc2)n1 252480497 CBAZYPJNRGYEBG-CYBMUJFWSA-N 289.404 3.270 0 50 CGAA O=C(c1cscc1Br)N1CCCCC1 286107205 LGQCURXXNQRCSR-UHFFFAOYSA-N 274.183 3.137 0 50 CGAA CSc1ccc(NC(=O)NC[C@H]2CCCCCN2)cc1 299782803 HYORNOAMYOIPNN-CYBMUJFWSA-N 293.436 3.062 0 50 CGAA C=Cc1ccc(NC2CCN(Cc3ccncc3)CC2)nc1 820516339 CNODLDZDJUSIJU-UHFFFAOYSA-N 294.402 3.196 0 50 CGAA CC[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC1 584888795 RDNTVCMPLKTPTA-VIFPVBQESA-N 289.301 3.081 0 50 CGAA COc1cc(Cl)c(Cl)nc1Br 694845072 DRRDIYMBMVUMEV-UHFFFAOYSA-N 256.914 3.160 0 50 CGAA Cc1cnc(SCc2cccc(F)c2F)nc1O 1473035717 KSBMIAFKWJPTCW-UHFFFAOYSA-N 268.288 3.061 0 50 CGAA CC[C@H](C)CN(C)CC(=O)N1CCC[C@H]2CCCC[C@@H]21 170625050 VMEBZONBCVZZPH-XHSDSOJGSA-N 280.456 3.146 0 50 CGAA Clc1ccc(COCc2noc(C3CC3)n2)cc1 170604735 ANVMTEUYUKHWOU-UHFFFAOYSA-N 264.712 3.317 0 50 CGAA CNc1cccc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1 637923670 AIRNXIUDKADJHO-MRXNPFEDSA-N 280.371 3.358 0 50 CGAA Cn1cc(CNc2cccc(CO)c2)c(-c2ccccc2)n1 191946524 DRUJAARZKUMFCZ-UHFFFAOYSA-N 293.370 3.192 0 50 CGAA Cc1ccccc1NC(=O)COc1ccccc1C 225716 LWTBUSKGBRAQIA-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA CC[C@]12C[C@@H]1CN(C(=O)C1=Cc3ccccc3OC=C1)C2 1772810731 KHIXNUGTHLCJIH-CRAIPNDOSA-N 281.355 3.235 0 50 CGAA Cc1cc(C)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1 5078281 XNIQTEBRTBYYBH-UHFFFAOYSA-N 281.315 3.044 0 50 CGAA O=C(NCc1ccccc1F)c1ccc(Br)o1 5630807 LXNJOUPALVGJNI-UHFFFAOYSA-N 298.111 3.111 0 50 CGAA Cc1cccc(-c2nn3c(CC(C)C)nnc3s2)c1 11278469 FSVSVVRTEFXBEJ-UHFFFAOYSA-N 272.377 3.360 0 50 CGAA C[C@H](NC(=O)c1cccc2ccccc12)[C@@H]1CCCO1 12383336 PJGZDTXCQUXJRP-LRDDRELGSA-N 269.344 3.137 0 50 CGAA Cn1cc(/C=C2/C(=O)Nc3cccnc32)c2ccccc21 13829381 NXNQLECPAXXYTR-UKTHLTGXSA-N 275.311 3.066 0 50 CGAA in-vitro COc1ccc(C(=O)N2CCc3ccccc3C2)cc1C 13945973 PBXIPLMWJWZYOO-UHFFFAOYSA-N 281.355 3.202 0 50 CGAA C1=CC[C@H](CN2CCCC[C@H]2CN2CCCC2)CC1 200584900 HAFRQGUGBPUMCX-IRXDYDNUSA-N 262.441 3.293 0 50 CGAA O=C(/C=C\C(=O)OCc1ccccc1)OCc1ccccc1 103633384 CPZVJYPXOWWFSW-QXMHVHEDSA-N 296.322 3.029 0 50 CGAA in-vitro Cc1nnc(CN[C@@H]2CCCC[C@H]2Cc2ccccc2)n1C 119054229 MOPNOADIDKIPBU-DLBZAZTESA-N 298.434 3.015 0 50 CGAA O=C(Nc1cc(-c2cccc(F)c2F)n[nH]1)C1CC=CC1 134360695 WNEQSBOVAFMYQM-UHFFFAOYSA-N 289.285 3.260 0 50 CGAA Cc1noc(C)c1-c1csc(NCC(F)F)n1 887283015 MWDCRTYTXYJNIA-UHFFFAOYSA-N 259.281 3.092 0 50 CGAA Cc1cnc(Cl)c(CNC(=O)OC(C)(C)C)c1 39961311 DIYYANPBWDNVPF-UHFFFAOYSA-N 256.733 3.068 0 50 CGAA in-vitro Cc1ccc(Cl)c(O[C@H](C)C(=O)NC2CCCC2)c1 13329711 YQIVXDSPDKSIQK-LLVKDONJSA-N 281.783 3.475 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)NC2CCCCC2)on1 35511316 ILNQEIGSKUEEQK-CYBMUJFWSA-N 277.368 3.162 0 50 CGAA COc1ccc(-c2ccnc3nc(-c4ccco4)nn23)cc1 72115488 DKTCXPALZVUETD-UHFFFAOYSA-N 292.298 3.060 0 50 CGAA C[C@@H](Cc1cccs1)NC[C@H](c1ccco1)N(C)C 675726260 NDMKPLNEEWJGHU-GXTWGEPZSA-N 278.421 3.165 0 50 CGAA Cc1cnc2[nH]ccc(-c3cc(C4CC4)nn3C)c1-2 2325791955 MEWUTGMTEZCUAS-UHFFFAOYSA-N 252.321 3.101 0 50 CGAA Cc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1 610270 MLVMKZLLYAZXOW-UHFFFAOYSA-N 253.301 3.260 0 50 CGAA CCCCCCSc1cc(C)nc2ncnn12 3110270 KRIUQPYVPZBPAS-UHFFFAOYSA-N 250.371 3.105 0 50 CGAA COc1ccccc1CNC(=O)c1c(F)cccc1Cl 3614916 IKLUGNXIJBQDMD-UHFFFAOYSA-N 293.725 3.418 0 50 CGAA O=C(NCc1cc2ccccc2[nH]1)c1ccccc1F 4749845 DVZXCOSOESHPRJ-UHFFFAOYSA-N 268.291 3.237 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)Nc2ccncc2)ccc1Cl 4842230 MSWODYVDCZBCIH-NSHDSACASA-N 290.750 3.449 0 50 CGAA Cc1cs/c(=[N+](/C)C23CC4CC(CC(C4)C2)C3)o1 4948685 FRQZPYDGSFQIDU-PEZBUJJGSA-N 264.414 3.020 0 50 CGAA COc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2C)cc1 6698469 WHIQQIZFVLSXMT-BXUZGUMPSA-N 262.353 3.395 0 50 CGAA Cc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1C 6704090 ONXFBKJNAMEAEK-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA CO[C@](C)(C1CC1)[C@H](C)NC(=O)C1=CC[C@@H](C)CC1 412610984 ZKDRAKGRLYVMRK-WQGACYEGSA-N 265.397 3.053 0 50 CGAA C=CCN(CC=C)[C@H](C(=O)O)c1ccc(OC(C)C)cc1 55132778 POUREQYQUNIWCE-INIZCTEOSA-N 289.375 3.274 0 50 CGAA CCC[C@]1(C(=O)O)CCCN(Cc2ccc(C)o2)C1 62878354 FBCDZIBDQMHGBY-HNNXBMFYSA-N 265.353 3.055 0 50 CGAA O=C(Nc1cccc2cnccc12)[C@H]1CCCc2[nH]ncc21 135857793 ZYJVGWBWZHYLPM-ZDUSSCGKSA-N 292.342 3.017 0 50 CGAA CCCc1cc(CNC(=O)C[C@@H]2CCc3ccccc32)on1 65380502 NUWALEFJTQJDOR-AWEZNQCLSA-N 298.386 3.363 0 50 CGAA CCC1=N[C@@H](c2ccc(OC)cc2OC)N(O)C1(C)C 23115516 SMDANRNQSVWSOL-CQSZACIVSA-N 278.352 3.037 0 50 CGAA COc1ccc(Cl)cc1-c1ccccc1C(N)=O 32541111 ZYUCTBLKTLGKOL-UHFFFAOYSA-N 261.708 3.115 0 50 CGAA Cc1cc(C)cc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)c1 7522411 GSSGVDMMWFPLRN-CHWSQXEVSA-N 278.421 3.109 0 50 CGAA C[C@@H]1CCCN(CCOc2ccc(CN3CCC3)cc2)C1 216030714 VHAODIMRYGFRAC-MRXNPFEDSA-N 288.435 3.003 0 50 CGAA Cc1ccc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)o1 72129570 VBSNQJNGVJFQKL-DOTOQJQBSA-N 276.424 3.284 0 50 CGAA CCNc1ncc(CN2CCC[C@@H](c3ccccc3)C2)cn1 215641287 AZHYSHXNEZAGMR-QGZVFWFLSA-N 296.418 3.288 0 50 CGAA CCCn1ncc(CN(C)Cc2nc3ccccc3[nH]2)c1C 216249030 HHPFIXOAWVJYGH-UHFFFAOYSA-N 297.406 3.110 0 50 CGAA O=C(NC[C@@H]1CCCCO1)c1[nH]c2ccccc2c1Cl 49121168 RONHVHDBGZGPOX-JTQLQIEISA-N 292.766 3.120 0 50 CGAA Nc1nc2c(s1)COc1ccc(Br)cc1-2 13235730 LJBCSBUVNRXUTD-UHFFFAOYSA-N 283.150 3.047 0 50 CGAA NC(=O)c1c(F)cccc1-c1ccc(Cl)c(F)c1 426406152 NJSDXNHJAKJQKI-UHFFFAOYSA-N 267.662 3.384 0 50 CGAA Cc1ccc([C@H](C(=O)NCCC(C)(C)C)N(C)C)cc1 91586168 GCZXRGCTNGYLKQ-OAHLLOKOSA-N 276.424 3.150 0 50 CGAA COc1c(C)cc(-c2ncnc3[nH]ccc23)cc1C 97259171 UPKWDEQRFFAMMM-UHFFFAOYSA-N 253.305 3.250 0 50 CGAA Cc1nnc(CN2CCCSc3ccccc32)s1 334475440 MHBGTZSYCBURRT-UHFFFAOYSA-N 277.418 3.349 0 50 CGAA Cc1ccccc1[C@@H](C)Nc1ccc(N2CCOCC2)cn1 182872472 WWCIBDUAAXEZNF-OAHLLOKOSA-N 297.402 3.400 0 50 CGAA CSc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 352730692 KAUZKRYZAFVBIP-VXGBXAGGSA-N 299.461 3.075 0 50 CGAA C[C@@H](Cc1ccccc1)CN(CCO)c1ccccc1 170606996 PIQRUEIONRVPJP-INIZCTEOSA-N 269.388 3.364 0 50 CGAA CC1=C[C@@H](OC(=O)C[C@H]2CCCO2)CC(C)(C)C1 170623527 GUCMQDDKCNBBIP-CHWSQXEVSA-N 252.354 3.234 0 50 CGAA c1ccc(CCOc2ncnc3sccc23)cc1 170604742 GOCCBCGQZHGBNP-UHFFFAOYSA-N 256.330 3.313 0 50 CGAA OC1(CN[C@@H]2CC[C@H](Cc3ccccc3)C2)CCCC1 189184262 LCZVCVZQEJOHSN-IAGOWNOFSA-N 273.420 3.293 0 50 CGAA C/C(=C\c1ccccc1)CN[C@@H](C)C1CCOCC1 192696292 ORNKNFKGGWUOKE-ZQHYZAEZSA-N 259.393 3.495 0 50 CGAA Cc1nc2ccc(C(=O)N(C)[C@H](C)c3ccncc3)cc2[nH]1 1506413627 JWLAMDFPJRBJRQ-LLVKDONJSA-N 294.358 3.100 0 50 CGAA C[C@H]1CN(Cc2ccc(O)cc2)Cc2ccccc2O1 12099637 WMEFXYQHXISYKL-ZDUSSCGKSA-N 269.344 3.175 0 50 CGAA CCOC(=O)c1cn(-c2c(CC)cccc2CC)cn1 12404869 KXISPSWGJYWCNI-UHFFFAOYSA-N 272.348 3.174 0 50 CGAA COC[C@](C)(NCc1ccc2cn[nH]c2c1)c1ccccc1 154706722 YUOKFYBYRZWNIB-SFHVURJKSA-N 295.386 3.214 0 50 CGAA CC(C)n1cc(-c2cccc(OC(F)F)c2)c(C(=O)O)n1 901101771 XBAQUGVAIJITLD-UHFFFAOYSA-N 296.273 3.431 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC[C@@H]2CCC[C@@H]21 929911427 XANGOYOXZVHHJK-ONGXEEELSA-N 265.744 3.141 0 50 CGAA C=CC(=O)Nc1cccc(OCc2ccccc2)c1 309784956 GCBUSOHXNRIECH-UHFFFAOYSA-N 253.301 3.390 0 50 CGAA CCCC[C@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1 2310856 UYYVTKPFROATSQ-CYBMUJFWSA-N 283.828 3.446 0 50 CGAA C[C@H](NC(=O)Cn1cnc2ccccc21)c1ccccc1F 2325719913 BIZSOUHZNYOILO-LBPRGKRZSA-N 297.333 3.053 0 50 CGAA Cc1nc(C(=O)Nc2cnn(CC3CCC3)c2)c(C)s1 2325781494 WHJRSJXFPZCQAN-UHFFFAOYSA-N 290.392 3.009 0 50 CGAA Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1 123096 CKGKGFIABWHZOO-UHFFFAOYSA-N 260.680 3.436 0 50 CGAA COc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 123255 OMHDGNALXUEDAQ-GFCCVEGCSA-N 255.317 3.186 0 50 CGAA COC(=O)Nc1nc2sc3c(c2s1)CCCC3 191122 FNDWDUCTBZVVTD-UHFFFAOYSA-N 268.363 3.415 0 50 CGAA Cc1ccccc1OCCn1c(N)nc2ccccc21 233359 KNJVRECTLRSXQN-UHFFFAOYSA-N 267.332 3.006 0 50 CGAA O[C@H](COc1ccccc1)CSCc1ccccc1 272641 SXWCKJKELMEIOR-OAHLLOKOSA-N 274.385 3.360 0 50 CGAA O=C(Nc1ccccc1)c1cc(-n2cnnc2)ccc1Cl 360411 WZEJFXIIFLTOAN-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1 521924 HGSPSBZNVYVZFM-UHFFFAOYSA-N 287.797 3.103 0 50 CGAA CNC(=S)Nc1cnn(Cc2cccc3ccccc23)c1 612281 VEPHGGOBBJQNJB-UHFFFAOYSA-N 296.399 3.001 0 50 CGAA CN1CCC(c2cccc(Cl)c2)(C(C)(C)O)CC1 2529361 YVXGBNBBVKVMIA-UHFFFAOYSA-N 267.800 3.074 0 50 CGAA CCCCC(=O)Nc1ccc(C(=O)OCCC)cc1 2969547 BWPIKYDOYUXDMS-UHFFFAOYSA-N 263.337 3.382 0 50 CGAA CC(=O)Nc1cccc(C(=O)Nc2cccc(C)c2)c1 3190819 ACPXZVPNHJUSFP-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA CNCc1ccc(-c2ccc(Br)cc2)o1 3346502 WQXGLWXDVMXQES-UHFFFAOYSA-N 266.138 3.429 0 50 CGAA CC(=O)Nc1ccc2c(c1)[C@@H](N(C)C)c1ccccc1-2 4759623 ZHDGDMCGQFDHLP-KRWDZBQOSA-N 266.344 3.276 0 50 CGAA O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H]1CCCO1 6507922 GSXCOOBKWVYTJS-SFHVURJKSA-N 295.382 3.191 0 50 CGAA O=C(NCc1cccnc1)Nc1ccc(F)c(Cl)c1 6699051 WFYTWNWCAJLJGI-UHFFFAOYSA-N 279.702 3.196 0 50 CGAA C[C@H](NC(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCO1 6726363 XGXSABFVSMKQSP-CABZTGNLSA-N 268.744 3.029 0 50 CGAA CCC[C@@H](C(=O)N(C)C[C@H]1CCCN1C)c1ccccc1 421701270 HIXKZUAJVZLVNF-IAGOWNOFSA-N 288.435 3.123 0 50 CGAA CC[C@H](CO)N(Cc1cccc(O)c1)Cc1ccccc1C 55569018 QMOVRJUSZBRSRF-GOSISDBHSA-N 299.414 3.474 0 50 CGAA Cc1ccccc1-c1cc(=O)oc(-c2ccco2)n1 22241886 FEQPYTHXGCZLJB-UHFFFAOYSA-N 253.257 3.270 0 50 CGAA CCCc1cc(C(=O)N(C)Cc2sccc2C)n(C)n1 65426612 PXJFAOSFEGDUDE-UHFFFAOYSA-N 291.420 3.015 0 50 CGAA Cc1cccc(OCCCn2cnc3ccccc3c2=O)c1 22608366 MVUBIMKPZOBKPG-UHFFFAOYSA-N 294.354 3.174 0 50 CGAA c1ccc(CCCN2CCC[C@H](NCc3ccoc3)C2)cc1 20390370 HJOJHUOJEIZITO-IBGZPJMESA-N 298.430 3.466 0 50 CGAA c1ccc([C@@H](Nc2cnccn2)c2ccncc2)cc1 32551031 RNCDJHZTHZHIMC-MRXNPFEDSA-N 262.316 3.073 0 50 CGAA Clc1ccsc1CNc1cnc2c(c1)COCC2 365486648 DMQUMOZFBFKLAC-UHFFFAOYSA-N 280.780 3.481 0 50 CGAA CCc1ccc(CNC(=O)Cc2cccc(F)c2)cc1 252553281 VJEIHFWXEATSGM-UHFFFAOYSA-N 271.335 3.247 0 50 CGAA CC(C)(C)c1ccc(C(=O)NC2(C(=O)O)CCCC2)cc1 37329861 DORIBOXBBLIFNV-UHFFFAOYSA-N 289.375 3.111 0 50 CGAA CC(=O)c1cccc(NC(=O)N2C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1 252672367 QACNFHBBKNAGHE-UGQVUOCMSA-N 284.359 3.151 0 50 CGAA O=C1[C@@H]2C[C@@H]3C(=Cc4ccccc4)[C@@H]4C[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@@H]14 216485325 INRYWRMINONLTJ-GGMNAPOESA-N 262.352 3.417 0 50 CGAA O=C(Nc1cccc2c1CCO2)N[C@H]1CC12CCCCC2 333053433 QVQVNOSDTFZSNW-HNNXBMFYSA-N 286.375 3.466 0 50 CGAA Cc1cc(C)c2c(CC(=O)NCc3ccno3)coc2c1C 426649668 MRVIMFXKEGPFFZ-UHFFFAOYSA-N 298.342 3.205 0 50 CGAA Cc1cccnc1C[C@H](C)Nc1nccc(C(F)(F)F)n1 91817576 QYGKYMHNJRSRSO-JTQLQIEISA-N 296.296 3.242 0 50 CGAA CCCc1ncncc1-c1ncnn1C1CCCCC1 96153964 BOWRICGXMIBSSD-UHFFFAOYSA-N 271.368 3.193 0 50 CGAA CCN(C[C@H]1CCCCO1)C(=O)Nc1cccc(OC)c1 96152339 UXTRUBAIEKKXQV-OAHLLOKOSA-N 292.379 3.118 0 50 CGAA Cc1cc(CN(C)C2CCN(Cc3ccco3)CC2)ccn1 670459801 DDXIDXNDVATZDB-UHFFFAOYSA-N 299.418 3.079 0 50 CGAA CCCOc1ccc(OCCN(CC)CC)cc1 16489045 FJLHBBQXSZSYPJ-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA CC[C@@H](CNC(=O)c1cc(C)nc(C)n1)Cc1ccccc1 952872992 UHURHDRNXQAKIU-OAHLLOKOSA-N 297.402 3.092 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2C1 1565527295 GZKLTZOCNQCYOL-UONOGXRCSA-N 259.349 3.325 0 50 CGAA C[C@H](N[C@@H]1CCN(c2ncccc2F)C1)C1CCCCC1 168139876 CVGHJFOVFWSTAB-DZGCQCFKSA-N 291.414 3.358 0 50 CGAA CC(C)(C)OC[C@@H](O)CN1CCC(c2ccsc2)CC1 186916994 FHQBIMWRKPABJL-HNNXBMFYSA-N 297.464 3.104 0 50 CGAA CCS[C@@H]1CCCC[C@@H]1NCc1c(C)noc1C 190043954 UNSVCDYBOCCCOE-UONOGXRCSA-N 268.426 3.445 0 50 CGAA CC/C(=C\C(=O)N1CC[C@@H](N)C[C@H]1C)c1ccc(C)cc1 585086679 TZEUOOXRENWJPS-NCZAWXAYSA-N 286.419 3.127 0 50 CGAA CCCN1CCN([C@H](CC)c2ccc(F)cc2)CC1 738299306 KUCXHOSYEQOUBP-MRXNPFEDSA-N 264.388 3.304 0 50 CGAA C1=C(CN[C@H]2CCN(Cc3ccccc3)C2)CCCC1 67688545 CTXBDTBRQWJTAC-SFHVURJKSA-N 270.420 3.351 0 50 CGAA CC(C)=CCC/C(C)=C/CN1CCNC(=O)C12CCCC2 1506430939 ZUMDHSNWBBDFSA-CXUHLZMHSA-N 290.451 3.424 0 50 CGAA COc1ccc(NC(=O)/C=C/c2ccccc2OC)cc1 149628 FTHOYKANJLABKG-KPKJPENVSA-N 283.327 3.356 0 50 CGAA CC[C@H](C)Cc1nc(-c2cc(C)ncc2OC)n(CC)n1 1857735070 GOFDSRAANGAGEX-NSHDSACASA-N 288.395 3.266 0 50 CGAA CN(CCOC(=O)/C=C/c1ccccc1)Cc1ccccc1 2180610 WGJZHHKNRDENEN-OUKQBFOZSA-N 295.382 3.375 0 50 CGAA CCc1cnccc1[C@@H](C)NC(=O)c1sccc1F 345218724 LLHKPGLOYDPWAV-SECBINFHSA-N 278.352 3.336 0 50 CGAA Cc1ccc(OCCNC(=O)Nc2ccccc2)cc1 5814554 UZQIUNZJJHXDID-UHFFFAOYSA-N 270.332 3.196 0 50 CGAA CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2ccco2)c1 12138358 KYPBEHZGDYOICF-LLVKDONJSA-N 286.331 3.060 0 50 CGAA c1ccc(-c2n[nH]c3c2CCN(c2nccs2)CC3)cc1 1857700211 CVCAESGRTBZRFT-UHFFFAOYSA-N 296.399 3.138 0 50 CGAA O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 434231 JJMZLVASVSISLC-UHFFFAOYSA-N 264.284 3.238 0 50 CGAA in-vitro Nc1ccccc1C(=O)c1ccc(Br)cc1 2577994 WIISOMGJWLLMDG-UHFFFAOYSA-N 276.133 3.262 0 50 CGAA in-vitro c1nc2cc(N[C@@H]3CCOC34CCOCC4)ccc2s1 926276975 NVUQWGBYGGICKQ-CQSZACIVSA-N 290.388 3.046 0 50 CGAA Cc1ccc2cc(C(=O)N[C@@H]3CCCOCC3)ccc2c1 1875293545 UQKFAFMAXOGCCT-QGZVFWFLSA-N 283.371 3.447 0 50 CGAA c1ccc(OC[C@H]2C[N@]2CC2CC2)c(Cc2ccncc2)c1 1875385108 MXRUCAAIJHHQLX-NQIIRXRSSA-N 294.398 3.145 0 50 CGAA COC(=O)/C(=C\c1ccc(OC)cc1)c1ccc(OC)cc1 330166 NZGLISDZKOQGNP-ATVHPVEESA-N 298.338 3.417 0 50 CGAA Cc1ccc(-n2nc(C)c3cc(C(=O)O)sc32)cc1 36316 QSOBBVWDMLLEJD-UHFFFAOYSA-N 272.329 3.402 0 50 CGAA CCOc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 168161 KZOKYGRGVQUPSR-UHFFFAOYSA-N 285.299 3.036 0 50 CGAA COc1ccc(CNCc2ccc(F)cc2)cc1OC 172208 BXYUQSLIZBQBAY-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA c1ccc2c(c1)ncn2CCn1cnc2ccccc21 281466 ZYKAOPWVCXDORK-UHFFFAOYSA-N 262.316 3.086 0 50 CGAA Cc1cc(C)c(S(=O)(=O)NC2CCCCC2)c(C)c1 304605 HPDHLKQFAHPRLH-UHFFFAOYSA-N 281.421 3.223 0 50 CGAA Clc1ccc(OCCn2nc3ccccc3n2)cc1 311080 IPKYRJVIZOPEIZ-UHFFFAOYSA-N 273.723 3.164 0 50 CGAA Cc1nnc(SCC(=O)Nc2cccc(C)c2C)s1 375340 VLDGEBWFLNPDMT-UHFFFAOYSA-N 293.417 3.194 0 50 CGAA O=C(Nc1ccc(Br)cc1)Oc1cccnc1 396526 GLVZEQPHPHLYKQ-UHFFFAOYSA-N 293.120 3.455 0 50 CGAA C[C@H]1CN(C(=S)c2ccc(Cl)cc2)C[C@H](C)O1 457512 CBLPEGHGZVNAQL-UWVGGRQHSA-N 269.797 3.125 0 50 CGAA C[C@H](c1ccccc1)n1cnc2ccccc2c1=O 612582 SCHNXFGSEUTJIY-GFCCVEGCSA-N 250.301 3.006 0 50 CGAA CCCc1cc(C(=O)OC)c(NC(=O)C2CCC2)s1 1053620 MDLJJYLXNMKBBG-UHFFFAOYSA-N 281.377 3.226 0 50 CGAA C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 1070522 CHZIBWZOZWBSAG-GWCFXTLKSA-N 287.812 3.197 0 50 CGAA FC(F)=C(F)C(F)(F)I 2576917 HXUXNHPLNYUXPO-UHFFFAOYSA-N 257.927 3.092 0 50 CGAA Cc1cnc(CNc2nsc3nc(C)cc(C)c23)cn1 2356165213 YKSZNNPHYOOWAD-UHFFFAOYSA-N 285.376 3.019 0 50 CGAA O=C(Nc1nccs1)c1cccc(C(F)(F)F)c1 3549663 XPNZYUQSDKBPQQ-UHFFFAOYSA-N 272.251 3.414 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1 4020358 VOGCNQLBDQVMQQ-IAGOWNOFSA-N 294.354 3.387 0 50 CGAA CC(=O)c1cccc(OCCCN2CCC[C@H](C)C2)c1 4870339 BISMXCWBLKDMJP-AWEZNQCLSA-N 275.392 3.390 0 50 CGAA COc1ccccc1N1CCN([C@@H]2CCC[C@H](C)C2)CC1 4981242 MEPQVZPPPLLVQK-JKSUJKDBSA-N 288.435 3.396 0 50 CGAA O=C(NCc1ccccn1)Nc1ccc(F)c(Cl)c1 6698249 XFARSBPHXSWYJD-UHFFFAOYSA-N 279.702 3.196 0 50 CGAA C[C@@H]1C[C@H](NC(=O)C[C@@H](C)c2ccc(F)cc2)CS1 412591657 GXUHQSSMUQOVGT-GYSYKLTISA-N 281.396 3.330 0 50 CGAA CC(C)c1ccc([C@@H]2CC(=O)c3cn[nH]c3C2)cc1 8996230 FLIXADGZSVJCBG-ZDUSSCGKSA-N 254.333 3.446 0 50 CGAA C[C@H]1CO[C@H](C)CN1Cc1nc2ccccc2n1C(F)F 225177511 SXTXBLJUZVLSBS-WDEREUQCSA-N 295.333 3.041 0 50 CGAA CCO[C@@H](C)CNC(=O)N1c2ccccc2CC[C@@H]1CC 225646189 NNVVPGDJRPJRMH-ZFWWWQNUSA-N 290.407 3.352 0 50 CGAA Cc1cc(C(=O)O)cc(C)c1CN(C)C(=O)OC(C)(C)C 113699583 JMUMAYPAXKMJPU-UHFFFAOYSA-N 293.363 3.369 0 50 CGAA CCN(Cc1ccccc1)C(=O)[C@@H]1OCCc2ccccc21 136513650 PICHLORQJRLGDK-GOSISDBHSA-N 295.382 3.349 0 50 CGAA CSCC[C@H](C)NCCc1nc2c(C)cccc2[nH]1 67786532 QHKZTUQLCAEFCL-LBPRGKRZSA-N 277.437 3.145 0 50 CGAA Cc1ccc(C(C)(C)C[C@@H](C)NCCCN(C)C)o1 2928670 NZZQGZWZYMCRDL-CYBMUJFWSA-N 266.429 3.186 0 50 CGAA CN1[C@H]2CC[C@H]1CN(c1nc(-c3ccccc3)cs1)CC2 241439981 NOAOPPRVOKJAOY-GJZGRUSLSA-N 299.443 3.483 0 50 CGAA CC1=CCN(C(=O)c2n[nH]c(-c3ccccc3)c2C)CC1 426490284 XDZHRTSVDDNZQG-UHFFFAOYSA-N 281.359 3.177 0 50 CGAA Cc1ccc(-c2nc(N(C)C)ns2)c2cccnc12 426646974 FPZDQPMBPXZNQG-UHFFFAOYSA-N 270.361 3.128 0 50 CGAA C[C@H](CCc1c[nH]c2ccccc12)N1C[C@@H]2CC[C@H](C1)[C@H]2N 426739118 WCIFBVNRBHWVFY-JNNRSPCRSA-N 297.446 3.158 0 50 CGAA CC(C)(F)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2)C1 294048965 LHLZZATYKPXBGZ-GFCCVEGCSA-N 285.746 3.068 0 50 CGAA c1ccc2c(c1)CCO[C@@H]2CNc1nnc(C2CCC2)o1 95375704 LGSOUHXUTUDFES-CQSZACIVSA-N 285.347 3.063 0 50 CGAA CC(C)N1CCC(Nc2ccccc2OCCF)CC1 295136060 PDWFAAHSZJGACM-UHFFFAOYSA-N 280.387 3.320 0 50 CGAA C[C@@H](NC1Cc2ccccc2C1)c1cncc(F)c1 182274721 RVTFCMLUKLAGJP-LLVKDONJSA-N 256.324 3.039 0 50 CGAA O=C(O)C[C@H]1OCc2cc(OCc3ccccc3)ccc21 261508623 VJFTUASYHZXLGV-MRXNPFEDSA-N 284.311 3.312 0 50 CGAA CCOC(=O)Cc1ccc(-c2cncc(C)n2)cc1Cl 263624594 RVFWDKYDODDEGD-UHFFFAOYSA-N 290.750 3.211 0 50 CGAA Cc1cc(O)c(C(=O)N[C@H](CC(C)C)c2cccnc2)cn1 299767403 GNIGRKPGGGXRKI-OAHLLOKOSA-N 299.374 3.008 0 50 CGAA c1ccc(CN2CCC(N[C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 101631725 DZGQRVIEVQBMOS-LNLFQRSKSA-N 284.447 3.429 0 50 CGAA O=C(Nc1cccc(F)c1)[C@@H]1CCc2ccccc2O1 1354110767 MZTGDOXAJVVAAX-HNNXBMFYSA-N 271.291 3.158 0 50 CGAA CCO[C@H]1CCCN(c2ncc(C(F)(F)F)s2)C1 302777466 PMMZOZILJLCDRU-QMMMGPOBSA-N 280.315 3.167 0 50 CGAA C[C@@H](CC(=O)N1CCc2cc(F)ccc21)c1ccncc1 669892942 GGWGLMXZJLGVPB-LBPRGKRZSA-N 284.334 3.304 0 50 CGAA O=C1NC(=O)/C(=C\c2ccccc2C(F)(F)F)S1 1158239 YXDYUYLHVUQYKV-VMPITWQZSA-N 273.235 3.029 0 50 CGAA Cc1cnc([C@H](C)Nc2ncc(Br)cn2)s1 125195665 JKIHRGXOWAMBAX-ZETCQYMHSA-N 299.197 3.177 0 50 CGAA Cc1c(Cl)cncc1NC(=O)N1CCC[C@H]2C[C@@H]21 653479026 BJJHHWNGJGGSNX-CABZTGNLSA-N 265.744 3.060 0 50 CGAA O=C(c1ccccc1)N1CCC(c2ccncc2)CC1 4418026 LWUFTTJGUBUVRV-UHFFFAOYSA-N 266.344 3.101 0 50 CGAA Cc1ncc(Cl)c(NC2(CC(=O)O)CCCCC2)n1 1772707903 XXANYERZJHNYMO-UHFFFAOYSA-N 283.759 3.028 0 50 CGAA CC[C@]12C[C@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2 1772819554 OUUXADOKDVQAQD-MEDUHNTESA-N 289.810 3.459 0 50 CGAA O=C(c1ccc(-c2ccccn2)cc1)C1CCOCC1 1772812539 MUBMVKJLKWSDMK-UHFFFAOYSA-N 267.328 3.358 0 50 CGAA Cc1cc(OC[C@H](O)CNC(C)(C)C)cc(C)c1Cl 5052079 LXMZZZVPZWEFEV-GFCCVEGCSA-N 285.815 3.085 0 50 CGAA COc1ccccc1C[C@H]1C(=O)Nc2ccc(C)cc21 15017315 OXPXYTFPOMAABP-CQSZACIVSA-N 267.328 3.282 0 50 CGAA Cc1nc(-c2cccnc2)sc1C(=O)NC(C)(C)C 16625099 OJWCSSAVNSLZNS-UHFFFAOYSA-N 275.377 3.042 0 50 CGAA OC1CCN(c2ccccc2N[C@H]2C[C@H]3CC[C@H]2C3)CC1 225342453 BKTZLWKNOXWMCX-ZQIUZPCESA-N 286.419 3.248 0 50 CGAA COC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12 117797386 LGSVMEMKGVXHLI-UHFFFAOYSA-N 289.331 3.140 0 50 CGAA in-vitro Cn1cc(NC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)cn1 352984192 IUHUCWFQUWXSTK-CVEARBPZSA-N 298.390 3.268 0 50 CGAA C[C@@H](C(=O)O)c1cccc(NC(=O)C[C@H]2C=CCC2)c1 263340454 RTRDNUWADASIDY-NEPJUHHUSA-N 273.332 3.170 0 50 CGAA C[C@@H](NC(=O)NCc1ccccc1)c1ccccc1 6727247 AKJYGVFJXKZXEB-CYBMUJFWSA-N 254.333 3.247 0 50 CGAA Cc1c(N[C@H](C)c2cn(C)cn2)cnn1C1CCCC1 926292049 FPAZUBHTMUPXHA-LLVKDONJSA-N 273.384 3.213 0 50 CGAA C[C@H](NCCCNc1ccccc1)[C@H]1CC1(F)F 888098876 PVPGTQGWIVKLJY-WCQYABFASA-N 254.324 3.122 0 50 CGAA CCc1ccc([C@H]2CCCN2c2cc(NC)ncn2)o1 892589222 OILXPHIZLHZATI-GFCCVEGCSA-N 272.352 3.015 0 50 CGAA COc1ccc([C@@H]2CC(=O)c3cc(OC)ccc3O2)cc1 1671263 QGQFMHPTRWAWNG-KRWDZBQOSA-N 284.311 3.410 0 50 CGAA COc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1 112340 KTSWOQXNXPFGIJ-UHFFFAOYSA-N 276.185 3.159 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc(CCC(=O)O)c1 153966 JZVULXRCJQKJOJ-UHFFFAOYSA-N 265.309 3.051 0 50 CGAA COc1ccc(C[C@H](C(=O)O)c2ccccc2)cc1 299123 GIROORGDVPRQFZ-HNNXBMFYSA-N 256.301 3.106 0 50 CGAA COc1ccc2c(c1)nc(C)n2Cc1ccccc1 305698 KSLDFQYBCWOBQY-UHFFFAOYSA-N 252.317 3.402 0 50 CGAA O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 447783 ZSTLESFKEAYFOR-UHFFFAOYSA-N 289.718 3.364 0 50 CGAA CC(=O)c1ccc(OC(=O)CCc2ccccc2)cc1 587246 RILLRGWRFVVVOC-UHFFFAOYSA-N 268.312 3.427 0 50 CGAA COc1ccc(CN2CCC[C@@H](C)C2)c(OC)c1C 757372 CPZRJBXSFFVIST-GFCCVEGCSA-N 263.381 3.244 0 50 CGAA CC1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1 815026 FZUYQUQAGYXUMJ-UHFFFAOYSA-N 270.332 3.214 0 50 CGAA COc1cccc(OC)c1OCc1ccc2cc[nH]c2n1 2356161333 QDNNGLOSSGZZAN-UHFFFAOYSA-N 284.315 3.159 0 50 CGAA O=C(O)c1cc2c(s1)CN(C1CCCCC1)C2 2538209 SCJWOXHAIPTQOC-UHFFFAOYSA-N 251.351 3.095 0 50 CGAA O=C(NCc1cccs1)[C@@H]1C[C@@H]1c1ccccc1 2748523 RLZCOTCJFPRKKJ-ZIAGYGMSSA-N 257.358 3.168 0 50 CGAA CC(C)CCC[C@@H](C)NS(=O)(=O)Cc1ccccc1 2990629 IWXCTWNGWBUVNP-CQSZACIVSA-N 283.437 3.321 0 50 CGAA CC(C(=O)Nc1cccnc1)(C(F)(F)F)C(F)(F)F 3124582 ABRHTTFRWAUYCV-UHFFFAOYSA-N 286.175 3.151 0 50 CGAA biogenic CCOc1ccc(C(=O)COC(=O)Cc2ccccc2)cc1 3151651 WPSKCKWNDIWYFM-UHFFFAOYSA-N 298.338 3.054 0 50 CGAA Cc1cccc(Cn2cnc3sc(C)c(C)c3c2=O)c1 4042602 KFJLMLZINLRKJE-UHFFFAOYSA-N 284.384 3.432 0 50 CGAA O=C(Nc1ccc(Cl)cn1)C1Cc2ccccc2C1 4520646 NNEGSCUGSKBLLP-UHFFFAOYSA-N 272.735 3.089 0 50 CGAA O=C(/C=C/c1cccc(Cl)c1)n1nnc2ccccc21 4892841 ATXGSMFFEFVCBJ-CMDGGOBGSA-N 283.718 3.438 0 50 CGAA CCCc1nnc2sc([C@@H](C)Oc3ccccc3)nn12 6744412 KKWGRDBIWHVSAV-SNVBAGLBSA-N 288.376 3.278 0 50 CGAA COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1 8907599 YLILZQQCBPNPNZ-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA CN(C)C[C@@H](Cc1ccccc1)Oc1ccccc1 59709900 ILOQQMVMRLDBNX-QGZVFWFLSA-N 255.361 3.238 0 50 CGAA CCN1CCN(CCCOc2ccc(C)cc2Cl)CC1 20389754 FVTHRAFQPWJZMD-UHFFFAOYSA-N 296.842 3.055 0 50 CGAA Cc1cc2c(cc1C)NC(=O)CC(c1ccccc1O)=N2 100915821 BXNCJOWGZUKOAE-UHFFFAOYSA-N 280.327 3.472 0 50 CGAA COc1ccc([C@@H](O)c2cccc(C)c2)cc1OC 4255578 VQSKPFHMJTXKEM-INIZCTEOSA-N 258.317 3.094 0 50 CGAA Cc1ccc2nc(-c3ccc(N)cc3)cc(C(=O)O)c2c1 20407679 GUTTZAVDCVHQSY-UHFFFAOYSA-N 278.311 3.491 0 50 CGAA CCOc1cccc(C(=O)Nc2c(C)nn(CC)c2C)c1 1000024 JONOCQSBTACHAP-UHFFFAOYSA-N 287.363 3.171 0 50 CGAA CC(=O)c1nc(-n2nc(C)cc2C(F)(F)F)sc1C 1399576 RZIXOAMVUBWKPR-UHFFFAOYSA-N 289.282 3.167 0 50 CGAA CCCCn1c(-c2ccc3c(c2)OCO3)n[nH]c1=S 6757176 AEYYEPDLLGWSHD-UHFFFAOYSA-N 277.349 3.136 0 50 CGAA CC[C@@H]1C[C@H](Cc2nc(Cc3ccccc3)no2)CCO1 253426458 QCLOOERZHVFXGA-HUUCEWRRSA-N 286.375 3.408 0 50 CGAA C[C@H](N)c1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1 335627933 WBLGKFUKPWXUAQ-KSSFIOAISA-N 294.398 3.336 0 50 CGAA CC1=C(C(=O)N2CCC[C@@H]2c2cccnc2)CCC1 335773976 XNMLMGPKDAUJTI-OAHLLOKOSA-N 256.349 3.246 0 50 CGAA CCN1CCCC[C@@H]1CNc1nc(C)cc(C2CCC2)n1 71765328 ZNYABKCLIVVSEB-OAHLLOKOSA-N 288.439 3.339 0 50 CGAA O=C(c1cc2ccccc2o1)N1CCC([C@H]2CCCN2)CC1 261945058 MDXXMFNXSTVPQC-OAHLLOKOSA-N 298.386 3.037 0 50 CGAA O=C(N[C@H]1CCOC1)c1ccc(-c2cccc(F)c2)cc1 216515469 SQWGOECMBKZHIN-INIZCTEOSA-N 285.318 3.011 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccncc1 227156003 DCBDXSLYDYYTBV-CKEIUWERSA-N 296.370 3.072 0 50 CGAA O=C(COc1ccccc1)N1CCCC[C@@H]1c1ccccn1 226848838 IBVFTKGKBRIHAQ-QGZVFWFLSA-N 296.370 3.214 0 50 CGAA C[C@@H]1CCC(C)(C)N1C(=O)c1cc(-c2ccoc2)[nH]n1 616177548 GYYHLTRTAYSOPM-SNVBAGLBSA-N 273.336 3.073 0 50 CGAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2C1 239433097 XFCJACULFRYGSQ-WQAKAFBOSA-N 277.751 3.266 0 50 CGAA Cc1cccc2cc(-c3nc([C@@H]4CCOC4)no3)oc12 96138649 MTHANFWMSGUQAK-LLVKDONJSA-N 270.288 3.295 0 50 CGAA COc1cc(-c2cc(F)c(F)cc2O)c(Cl)cn1 96180390 PAUFUMRRDAZAAI-UHFFFAOYSA-N 271.650 3.394 0 50 CGAA CCCNc1cc(OCC)c(Br)cc1N 95217886 QOPQIXIBTUQFNU-UHFFFAOYSA-N 273.174 3.252 0 50 CGAA Cc1ccc(CN(C)c2nnc(C(C)(C)C)o2)s1 95356068 ABALKFJAYDNKFP-UHFFFAOYSA-N 265.382 3.373 0 50 CGAA Cc1cnc(CN2CC[C@H](c3cccc(Cl)c3)C2)cn1 334213489 SFQLLULCEMLRTO-AWEZNQCLSA-N 287.794 3.428 0 50 CGAA CC(C)c1cc(CN(C)C2CCSCC2)no1 252482384 DEFYUBJFLUWCRW-UHFFFAOYSA-N 254.399 3.125 0 50 CGAA Fc1ccc(-c2n[nH]cc2CN[C@H]2CCCSC2)cc1 267240038 XQCRGXQSGRARPR-AWEZNQCLSA-N 291.395 3.201 0 50 CGAA O=C(NCCCOC1CCCCC1)c1cc(O)ccc1F 294392850 LRUDFOKUAVDSLJ-UHFFFAOYSA-N 295.354 3.001 0 50 CGAA C=CC(=O)N(C)[C@H](C)c1sc(C(C)C)nc1C 1336676326 NMHTWNZBXSAOEJ-SNVBAGLBSA-N 252.383 3.280 0 50 CGAA COC(=O)c1ccc(-c2cc(F)ccc2OC)cc1 85210145 CPEBTCDECJGSMF-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA in-vitro CC(C)c1nccnc1N(C)Cc1cccc(F)c1 170606567 JCKDYVNOCNKWEQ-UHFFFAOYSA-N 259.328 3.376 0 50 CGAA CC[C@@H](c1nc(-c2ccc(C)cc2)no1)N1CCCC1=O 585133191 AGMOWNUPIMWDJN-ZDUSSCGKSA-N 285.347 3.119 0 50 CGAA CCN(Cc1sc(C)nc1C)C[C@H]1CCCCO1 1506400788 CJKLJCLPYNEQQV-CYBMUJFWSA-N 268.426 3.151 0 50 CGAA O=C(O)c1cc(-c2ccc(Cl)cc2Cl)on1 1126437 JTPPKCXDMFYTFD-UHFFFAOYSA-N 258.060 3.347 0 50 CGAA in-vitro O=[N+]([O-])/C=C/c1ccc(Cl)cc1Br 116546032 KYHDLRXOTGQZDG-ONEGZZNKSA-N 262.490 3.350 0 50 CGAA O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CCCCC1 4486555 KPFURNOFVOQLDP-UHFFFAOYSA-N 296.754 3.249 0 50 CGAA CC1(C)[C@H](NCc2ccc(F)cc2)[C@@H]2CCCO[C@H]21 230267423 ONGQGGNJMHLXFX-RRFJBIMHSA-N 263.356 3.119 0 50 CGAA CCOC(=O)C1=CN(Cc2ccccc2)C(=CN=O)C=C1 1857524613 WTMDIYWWMOBGAI-UHFFFAOYSA-N 284.315 3.113 0 50 CGAA Cc1ncc(C)c(-c2ccc(O)c(OC(F)(F)F)c2)n1 1772808969 HNOHBCMBFXNECI-UHFFFAOYSA-N 284.237 3.365 0 50 CGAA COc1ccc(NC(=O)Cc2c(F)cccc2Cl)cn1 5199253 MUPUDPSXIJAPNH-UHFFFAOYSA-N 294.713 3.064 0 50 CGAA CCOc1cccc(C(=O)NCc2ccccc2F)c1 13327438 PHVQRVANZSJLTJ-UHFFFAOYSA-N 273.307 3.154 0 50 CGAA CCCN1CCC(N2CC[C@@H]3CCCC[C@@H]3C2)CC1 19225164 SPYOJILYLIZJDW-JKSUJKDBSA-N 264.457 3.373 0 50 CGAA O=C1OC(c2ccccc2F)=N/C1=C\c1cccs1 4588875 UEOZRXADTDJVEC-WQLSENKSSA-N 273.288 3.232 0 50 CGAA COC(=O)c1c(N)sc2c1CC[C@H](C(C)(C)C)C2 35847 BYFPSGIBNPFZOY-QMMMGPOBSA-N 267.394 3.268 0 50 CGAA in-vitro CC[C@H](C)n1nc(C(=O)Nc2cncc(C)c2)cc1C 330731449 KQTNXMIHGBLXPF-NSHDSACASA-N 272.352 3.118 0 50 CGAA O=C(N[C@H]1C=CCCC1)c1cc(-c2ccccc2)no1 157973615 YLUFUSSITSVFQC-ZDUSSCGKSA-N 268.316 3.180 0 50 CGAA CC(C)(C)n1cc(CNc2ccc(-c3cn[nH]c3)cc2)nn1 1875283805 CDLBHLLVOLAJLO-UHFFFAOYSA-N 296.378 3.035 0 50 CGAA Cc1cc(NC(=O)N[C@H](C)c2csc(C3CC3)n2)on1 1875257995 NKPSNJZLBZCKCV-MRVPVSSYSA-N 292.364 3.200 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1cccc(NC(=O)C(C)C)c1 1875381468 WDPJOCYPTVDFJZ-KXBFYZLASA-N 290.407 3.000 0 50 CGAA CCOC(=O)c1c2n(c3ccc(Cl)cc13)CCC2 1775937644 LNWISXNKXGBWAY-UHFFFAOYSA-N 263.724 3.418 0 50 CGAA O=C(COc1ccccc1)NCc1ccc(Cl)cc1 408597 JZOWEHHZLPWPJR-UHFFFAOYSA-N 275.735 3.035 0 50 CGAA Cc1cc(=O)oc2cc(OC(=O)c3cccs3)ccc12 139060 ZLWVWALRMZOWGZ-UHFFFAOYSA-N 286.308 3.382 0 50 CGAA O=C(Nc1ccccc1)c1ccc(OC2CSC2)cc1 303089 VSJGADZSZVPKQX-UHFFFAOYSA-N 285.368 3.433 0 50 CGAA COc1ccc(OCCN(C)Cc2ccccc2)cc1 311699 GEHLCXBOLCJOMP-UHFFFAOYSA-N 271.360 3.206 0 50 CGAA COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1 439575 UQYSBDOHIQHGKF-UHFFFAOYSA-N 297.354 3.106 0 50 CGAA biogenic O=C(NC(=S)Nc1ccc(F)cc1)C1CCCCC1 458622 WUBOHJJGVDNDMA-UHFFFAOYSA-N 280.368 3.219 0 50 CGAA O=C(Cc1ccccc1Cl)Nc1ccc2c(c1)OCO2 1055843 LGVPQELIWWVFLR-UHFFFAOYSA-N 289.718 3.250 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)OCO2 1052135 AIQAFLXCUDHGEY-NSHDSACASA-N 281.311 3.007 0 50 CGAA Cc1ccc(C(=O)NCCc2ccc(F)cc2)s1 1056335 ZFAVQEMLAQFYGJ-UHFFFAOYSA-N 263.337 3.168 0 50 CGAA CC(=O)c1cccc(NC(=O)C2[C@@H]3CCCC[C@@H]23)c1 3157430 JYFNLWJXZFHSHD-ZIAGYGMSSA-N 257.333 3.264 0 50 CGAA CC(=O)O[C@H](CC(=O)C(C)(C)C)C(Cl)(Cl)Cl 3163612 BESQANZHFNEUAH-MRVPVSSYSA-N 289.586 3.294 0 50 CGAA COc1ccc(Br)cc1C(=O)N1CCCCC1 9695719 TXYMLIHKORSAHL-UHFFFAOYSA-N 298.180 3.084 0 50 CGAA Cc1cc(CNc2cc(C)nc(-c3ccccc3)n2)[nH]n1 65375787 YQMZKEIIZVRZHG-UHFFFAOYSA-N 279.347 3.096 0 50 CGAA CC(C)c1ccc(NC(N)=S)c(Br)c1 67800215 UOBJMEDCVLOVQM-UHFFFAOYSA-N 273.199 3.228 0 50 CGAA C[C@@H]1[C@H]2CCCN2CCN1Cc1cccc(Cl)c1 22078176 UIDOWRBIAMSYNI-IUODEOHRSA-N 264.800 3.009 0 50 CGAA Cc1cc(C)c2c(n1)nn1c(C(F)F)cc(C)nc21 2785789 DEFUYCYEULKBPA-UHFFFAOYSA-N 262.263 3.140 0 50 CGAA NP(=O)(Oc1ccc(F)cc1)Oc1ccc(F)cc1 4771163 NEUFFKLNNAFDHN-UHFFFAOYSA-N 285.186 3.489 0 50 CGAA Cc1ccc2c(CN3CCCn4cncc4C3)c[nH]c2c1 72135227 XJRRUJCSTGMXPV-UHFFFAOYSA-N 280.375 3.079 0 50 CGAA C[C@H](CN(C)Cc1cc(-c2ccncc2)no1)C(F)(F)F 72139042 DCCQVMBTQDSWAG-SNVBAGLBSA-N 299.296 3.367 0 50 CGAA O=C(c1cc(C2CC2)n[nH]1)N1CC=C(c2ccccc2)CC1 30654079 XYXQNOGNJXYTHZ-UHFFFAOYSA-N 293.370 3.217 0 50 CGAA COc1ccc2c(c1)OCC[C@@H]2N[C@H]1C[C@H](C)O[C@H](C)C1 242191332 XERNCVDIKZLSCU-ZWUHOBOKSA-N 291.391 3.064 0 50 CGAA CCOc1cccc(C(=O)NCc2ccc(C)cc2)c1 44821628 CCJCTGKJCLBKHV-UHFFFAOYSA-N 269.344 3.324 0 50 CGAA Cc1nnc(CSCc2nc3ccccc3nc2C)o1 177675240 VTINKVQIEPAEHQ-UHFFFAOYSA-N 286.360 3.063 0 50 CGAA C[C@@H](c1ccc(-c2cc(O)ncn2)cc1)N1CCCC1 426623349 RLQOBPZAEPWDQM-LBPRGKRZSA-N 269.348 3.006 0 50 CGAA O=C1c2ccccc2C(=O)N1[C@H]1CCC=CCCC1 45070041 CEDFSNZDMDGHAN-LBPRGKRZSA-N 255.317 3.172 0 50 CGAA COc1c(C)cc(CN(C)C(=O)c2cccc(N)c2)cc1C 178493493 FNZRONNZYIWLIM-UHFFFAOYSA-N 298.386 3.166 0 50 CGAA Cc1ccc(C2=CN(O)[C@H]3CCCC[C@@H]3[N+]2=O)cc1 334157203 CPFJHVGOGWKMMI-KBPBESRZSA-N 259.329 3.088 0 50 CGAA CCC[C@H]1CN(c2ccc3cccc(Cl)c3n2)C[C@@H]1N 95378575 JKBZJXZKNOJPBZ-JSGCOSHPSA-N 289.810 3.452 0 50 CGAA O[C@H]1CC[C@H]1N(Cc1ccccc1)Cc1ccccc1 601012552 KZHPUOOVICRESI-MSOLQXFVSA-N 267.372 3.212 0 50 CGAA Cc1cc(-c2cccc(C(=O)N3CCCCC3)c2)n[nH]1 534651069 VDYIFTXWDASMFI-UHFFFAOYSA-N 269.348 3.011 0 50 CGAA O=C(O)c1ccc(Br)c(F)c1Br 263623377 GWZZRCMWJPCRKP-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA CC(C)c1noc([C@@H](C)NC(=O)c2ccc3c(c2)CCC3)n1 822285209 UHRGLCQFKNVEBI-LLVKDONJSA-N 299.374 3.173 0 50 CGAA CCCO[C@H](C)CNC(=O)N(C)Cc1cccc(C)c1C 584904170 KEKAFAZPUAKRPD-CQSZACIVSA-N 292.423 3.260 0 50 CGAA CC[C@@H](NC(=O)c1ccncc1)c1nc(C)c(C)s1 584900443 ISWJXQDHONPWLH-GFCCVEGCSA-N 275.377 3.036 0 50 CGAA Cc1nccn1CCN[C@@H](C)CCc1c[nH]c2ccccc12 584892165 DAUZCRIYIWBXNH-AWEZNQCLSA-N 296.418 3.284 0 50 CGAA CN(Cc1cccnc1N)C[C@@]1(c2ccccc2)CC1(C)C 952964532 NZDZKANTWQXMBE-LJQANCHMSA-N 295.430 3.464 0 50 CGAA CCCC[S@](=O)Cc1ccc(Br)cc1 65337436 JWNSEDQFGZSOBQ-CQSZACIVSA-N 275.211 3.498 0 50 CGAA in-vitro Cc1cc(NC2CC(C)(C)C2)nc(-c2cccnc2)n1 664629451 UMMRBAVYWMMTLW-UHFFFAOYSA-N 268.364 3.448 0 50 CGAA C[C@@H]1COc2ccccc2CN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 272984064 QTCXFTLMNHEXTQ-HOSILWTGSA-N 283.371 3.008 0 50 CGAA Cc1ncc([C@@H](C)N[C@H](C)c2cccc(CO)c2)s1 631706904 CHLHAVDLNAUVQF-GHMZBOCLSA-N 276.405 3.356 0 50 CGAA C[Si](C)(c1cccs1)[Si](C)(C)c1cccs1 169744934 FGYSQQKHYAVZEZ-UHFFFAOYSA-N 282.582 3.419 0 50 CGAA in-vitro O=c1ccc(F)cn1Cc1csc(C2CCCC2)n1 190752283 YQLXSUAHBMTNPD-UHFFFAOYSA-N 278.352 3.150 0 50 CGAA c1ccc2c(CN3CCC(c4cn[nH]c4)CC3)nccc2c1 769005174 YANRPYTVHRGJIX-UHFFFAOYSA-N 292.386 3.338 0 50 CGAA Cc1nccnc1[C@H](C)NC(=O)c1cc2cccc(C)c2o1 1611162345 HOOVKDKSRYHNJX-LBPRGKRZSA-N 295.342 3.331 0 50 CGAA CC(=O)c1cnc(N[C@@H](C)Cc2cccs2)nc1C 1704311808 CXABBXZFPNMNDC-VIFPVBQESA-N 275.377 3.092 0 50 CGAA O=C(Cn1cnc2ccccc21)Nc1ccccc1Cl 4386692 PCDAVUZPHLANIC-UHFFFAOYSA-N 285.734 3.328 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2ccco2)c1C 13671073 FFSXXLDQZYWLHY-UHFFFAOYSA-N 273.288 3.017 0 50 CGAA CN(C)c1ncccc1-c1ccc2ccc(O)cc2n1 1875248379 NNXBWORJQWKSNK-UHFFFAOYSA-N 265.316 3.068 0 50 CGAA Cc1ccc(-c2[nH]c(=N)sc2NC(=O)c2ccco2)cc1 606422429 CTQAJYJCWGMUJG-UHFFFAOYSA-N 299.355 3.376 0 50 CGAA C[C@@H](C(=O)Nc1nccnc1C1CC1)c1cccs1 906416895 PGLLVYUGJZNZDI-SECBINFHSA-N 273.361 3.158 0 50 CGAA O=C(O)C1=Cc2cc(Br)ccc2SC1 1857784846 NKMVNZVQYZWCCU-UHFFFAOYSA-N 271.135 3.023 0 50 CGAA Oc1nc([C@H]2CCCCO2)nc2sc3c(c12)CCC3 952993110 CUJCHZUHMRVSKI-SECBINFHSA-N 276.361 3.127 0 50 CGAA Cc1c(C(=O)N2CC[C@@H](C3CC3)C2)[nH]c2ccccc12 1875310413 OZACRHVTMOBBKL-CYBMUJFWSA-N 268.360 3.348 0 50 CGAA CSCC1CCN(Cc2cncn2C(C)C)CC1 252481347 CJNGUGRSLGXTOX-UHFFFAOYSA-N 267.442 3.039 0 50 CGAA CC1(CC(=O)N2CCC(c3ncc[nH]3)CC2)CCCC1 289591557 INRXYFNBOQDALX-UHFFFAOYSA-N 275.396 3.086 0 50 CGAA CCn1ccnc1CN1CCC(OCc2ccccc2)CC1 195514153 POSAVWBNZUQVMX-UHFFFAOYSA-N 299.418 3.084 0 50 CGAA CN(C)CCNc1cc(-c2ccncc2)nc2ccccc12 163639 ULQPITQRWIPCEM-UHFFFAOYSA-N 292.386 3.270 0 50 CGAA Cc1cc(CNC(=O)Cc2cccs2)c2ccccc2n1 1423768 JGEVMCQXJVVCAN-UHFFFAOYSA-N 296.395 3.464 0 50 CGAA CCc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)cc1 2325864373 NEWGJOYDZUPDQU-ZQIUZPCESA-N 285.435 3.370 0 50 CGAA N=c1cccc(NC(=O)c2cc3ccsc3s2)[nH]1 2325868703 HDYUZRCDZXUSED-UHFFFAOYSA-N 275.358 3.023 0 50 CGAA c1ccn(-c2ncnc3sc4c(c23)CCCC4)c1 208246 FIDOAVNGRAIJLK-UHFFFAOYSA-N 255.346 3.361 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(C)ccn1 253582 KZWXTLGOASWXPK-CQSZACIVSA-N 270.332 3.186 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1Cl 339853 YPFYXQWSXYLTBQ-RYUDHWBXSA-N 293.750 3.254 0 50 CGAA O=[P@@](O)(Oc1ccccc1)Oc1ccccc1F 4557273 DDNBZEQXIRRIMT-UHFFFAOYSA-N 268.180 3.384 0 50 CGAA Cc1c(Cl)cccc1NC(=O)C(=S)N1CCCC1 4827832 VKFDPXCCILKDFQ-UHFFFAOYSA-N 282.796 3.010 0 50 CGAA Cc1ccc(NC(=O)Nc2ccon2)cc1Cl 6700424 MHICPJVHCSHMAF-UHFFFAOYSA-N 251.673 3.280 0 50 CGAA Cc1ccc(-c2nnc(-c3cccc(N)c3)o2)cc1 6703635 XHHUZHPBTZQUSD-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA Cc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1 6706907 SRNGWLCAYFRGSU-UHFFFAOYSA-N 294.376 3.018 0 50 CGAA O=Cc1ccc(Br)cc1N1CCCCC1 8730204 XXUZQWXJQVBTTG-UHFFFAOYSA-N 268.154 3.252 0 50 CGAA CC1=CCCN(C(=O)C2CCC(n3cccc3)CC2)C1 225498839 FNCQYIWJFIGURH-UHFFFAOYSA-N 272.392 3.398 0 50 CGAA Cc1ccnc(N[C@@H](C)[C@H](O)c2ccc(F)cc2)c1 225505869 AOBZOJFXRCXITJ-NHYWBVRUSA-N 260.312 3.063 0 50 CGAA Cc1ccc(CN2CCO[C@H](Cc3ccc(F)cc3)C2)o1 20388809 VJCDTACCQDYFMJ-QGZVFWFLSA-N 289.350 3.171 0 50 CGAA COc1ccc(C2=CN3c4ccccc4S[C@H]3N2)cc1 101035867 QHGUWCWIMJIROF-INIZCTEOSA-N 282.368 3.493 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CCCC[C@H]1C 248009430 WWKNRTWDQFTPHM-TYNCELHUSA-N 279.355 3.288 0 50 CGAA Cc1nc(N2C[C@H](C)[C@H]2c2ccccc2)c2cc[nH]c2n1 433778235 VNRSFFSXVWVXOQ-NHYWBVRUSA-N 278.359 3.464 0 50 CGAA Cc1cc(N2CCO[C@H](c3cccs3)C2)ccn1 253419296 KYMKNDKBLIHJIS-ZDUSSCGKSA-N 260.362 3.029 0 50 CGAA COc1ccc(OC2CCN(c3ccncc3)CC2)cc1 77440094 SEWYYMGSKNLIID-UHFFFAOYSA-N 284.359 3.138 0 50 CGAA COc1cccnc1CN[C@H](C)c1cc(C)oc1C 453366813 OPYGHAPOJPSJIX-LLVKDONJSA-N 260.337 3.151 0 50 CGAA CCOC(=O)COc1ccc(Cl)c(C(F)(F)F)c1 75914158 JZNKBFXRNBAMEK-UHFFFAOYSA-N 282.645 3.301 0 50 CGAA O=C(c1c[nH]nc1C1CC1)N1CC[C@@H]1c1ccccc1F 364537847 MZMDBWSWPLZXCT-CQSZACIVSA-N 285.322 3.013 0 50 CGAA Cc1nn(C)cc1CN(C)C/C=C/c1ccc(F)cc1 216025773 ZYLOABLFFBWTCB-SNAWJCMRSA-N 273.355 3.013 0 50 CGAA CC[C@@H]1CCCCN1CCCNC(=O)Nc1ccccc1 72117760 FKFOAWDUWQNCCO-MRXNPFEDSA-N 289.423 3.463 0 50 CGAA CN(CCC[C@@H]1CCCO1)Cc1ccc(-c2ccn[nH]2)o1 215127169 DWMYFEOOENVIKH-CYBMUJFWSA-N 289.379 3.061 0 50 CGAA O=C(CCC(F)(F)F)N1CC[C@H](c2ccc(F)cc2)C1 219215915 JSQKFRLHTUDGDN-NSHDSACASA-N 289.272 3.484 0 50 CGAA C[C@@H]1[C@@H](n2c(O)nc3ccccc3c2=O)CCC[C@H]1C 239654171 BMUITNONPMHCEL-SUNKGSAMSA-N 272.348 3.099 0 50 CGAA CC(C)CCC[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1 216330701 ZVEOVTRRNBJHNK-WOPDTQHZSA-N 256.342 3.014 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CCCc2c(C(=O)O)cccc21 238105444 ZBONQSYJIGEGCQ-CYBMUJFWSA-N 291.347 3.287 0 50 CGAA CN(C(=O)c1cc(C2CC2)n[nH]1)[C@@H]1CCCc2ccccc21 44858518 CPDFDJDYBYSXOX-QGZVFWFLSA-N 295.386 3.437 0 50 CGAA CCC(=O)O[C@H](c1ccccc1)[C@@H]1CCN(CC)C1 71772203 BCQAFTMYJILPBS-GDBMZVCRSA-N 261.365 3.023 0 50 CGAA Cc1ccc(C)c(-n2ncc(NCc3nc(C)no3)c2C)c1 285088478 HYRLKZAGZWHZKK-UHFFFAOYSA-N 297.362 3.101 0 50 CGAA c1cn(CC2CC2)c([C@H]2CCCN(CC3CCC3)C2)n1 82156323 WBHFXVBNYAUALS-INIZCTEOSA-N 273.424 3.273 0 50 CGAA CCc1c(C(=O)N2CCn3cccc3C2)[nH]c2ccccc12 426477674 DOCYECHVJXFGQX-UHFFFAOYSA-N 293.370 3.188 0 50 CGAA C[C@H](c1ccc(-c2ccc(C(N)=O)s2)cc1)N(C)C 426712288 YZKDBVHSLHGNBZ-SNVBAGLBSA-N 274.389 3.137 0 50 CGAA CC(C)(C)CN[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 238152025 WSAAYUXDMFKXJK-JOCQHMNTSA-N 284.444 3.458 0 50 CGAA CSCCCNC(=O)c1ccc([C@@H]2CCCO2)s1 91595874 MPQZOSHAEDABTH-JTQLQIEISA-N 285.434 3.083 0 50 CGAA CCOc1ccc(NC(=O)N2CC=C(C)CC2)c(F)c1 97370350 FPIUDZFXIHVITP-UHFFFAOYSA-N 278.327 3.408 0 50 CGAA Cc1nc(C)c(C)c(N[C@@H](C)c2ncccc2C)n1 91943548 SGEZTXRPQFUWND-LBPRGKRZSA-N 256.353 3.278 0 50 CGAA CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@H]2C 248329882 DTZWKYVREFMAJA-NYMASUJMSA-N 288.387 3.291 0 50 CGAA CCN1C[C@H](O)Cn2c3c(c4cc(C)ccc42)CCC[C@H]31 248027517 MUYNQVXAZFNNQL-SUMWQHHRSA-N 284.403 3.024 0 50 CGAA biogenic CCO[C@H]1COC[C@@H]1Nc1nc2ccc(Cl)cc2s1 534584135 VWIVFWOMYDPMSW-QWRGUYRKSA-N 298.795 3.166 0 50 CGAA Cc1nc(N)sc1-c1ccn(Cc2ccccc2F)n1 299778162 RKQQFTQHNQUVPG-UHFFFAOYSA-N 288.351 3.085 0 50 CGAA CC[C@@H](NC(=O)c1ccccn1)c1nc(C)c(C)s1 822668924 YLNCUOLDVZWICP-LLVKDONJSA-N 275.377 3.036 0 50 CGAA Cc1ccccc1-c1[nH]c(=N)ccc1Br 585672530 VNPJBGCZFGIRSE-UHFFFAOYSA-N 263.138 3.232 0 50 CGAA CCN(C(=O)Nc1ccccn1)[C@H](C)[C@@H](O)c1ccccc1 585140050 LEMNAHVZKAFEOF-CZUORRHYSA-N 299.374 3.058 0 50 CGAA O=C(c1ccc(Cl)cc1)c1cc(F)ccc1O 2390040 AYBQWBCUAWOLCT-UHFFFAOYSA-N 250.656 3.416 0 50 CGAA in-vitro CCC[C@@H](NC(=O)N[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1 110681114 ITRBNPPOBCPGRW-LVQVYYBASA-N 288.391 3.147 0 50 CGAA CCOC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 15442853 VCEOMTVGHVZJDJ-UHFFFAOYSA-N 295.136 3.016 0 50 CGAA in-vitro C[C@]12C[C@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2 1772814673 MZDPGUKVMIPYFV-KBXCAEBGSA-N 282.387 3.359 0 50 CGAA C[S@](=O)C[C@@H](Nc1ccccc1)c1ccccc1 5487837 BFNJUDKCBAHQCU-CRAIPNDOSA-N 259.374 3.218 0 50 CGAA CC(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1 12364112 UXFPGJLBTDXLGM-UHFFFAOYSA-N 298.386 3.209 0 50 CGAA CC[C@@H]1C(=O)C[C@H](c2ccco2)N[C@H]1c1ccco1 13154919 RGNPXEMHSDVXIB-UEKVPHQBSA-N 259.305 3.244 0 50 CGAA O=C(NCCc1ccccc1)c1cc(F)c(F)c(F)c1F 16623952 JXFOTRSKJBJTIW-UHFFFAOYSA-N 297.251 3.216 0 50 CGAA COc1ccccc1N1CCC(Nc2ccccn2)CC1 142757533 AUERSURDRUMOAR-UHFFFAOYSA-N 283.375 3.171 0 50 CGAA CSc1ncc(Cl)c(C(=O)NC2CCCCCC2)n1 16527353 HMYZCEOEMBNDJO-UHFFFAOYSA-N 299.827 3.305 0 50 CGAA CN(C)c1cccc(NC(=O)CCc2ccccc2)c1 50004 RWEZWIBRMZEIAH-UHFFFAOYSA-N 268.360 3.324 0 50 CGAA C[C@H](CN(C)C)C(O)(c1ccccc1)c1ccccc1 336780 IFCVOBDIZQICIA-OAHLLOKOSA-N 269.388 3.120 0 50 CGAA in-vitro Cc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 104834771 VAYWMPKIIUSIMT-XYJFISCASA-N 270.420 3.306 0 50 CGAA CO[C@@H]1CC[C@H]1CC(=O)Nc1ccc(C2CC2)cc1 2325804802 RMPFGMPYHNKROM-DZGCQCFKSA-N 259.349 3.318 0 50 CGAA CC(C)C(C(=O)N1CCCc2occc2C1)C(C)C 2325811210 BMKXKWWXHKGJLG-UHFFFAOYSA-N 263.381 3.483 0 50 CGAA Cc1ccc(Cc2nnnn2CC2CCCCC2)cc1 2325839588 YLTPYTWFFCHHHF-UHFFFAOYSA-N 270.380 3.153 0 50 CGAA C[C@@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)O 84784 DNHAWSKHAVDJRM-SSDOTTSWSA-N 294.401 3.135 0 50 CGAA O=C(COC(=O)c1cccc(O)c1)c1ccc(Cl)cc1 385937 FCQJLXIIPVUEQC-UHFFFAOYSA-N 290.702 3.085 0 50 CGAA Cc1ccc(NC(=O)n2nnc3ccccc32)cc1C 399159 YMIBUHMPLXXLDH-UHFFFAOYSA-N 266.304 3.128 0 50 CGAA S=C(Nc1ccc(Cl)cc1Cl)NC1CC1 452810 ALTQCAJZDDSXQU-UHFFFAOYSA-N 261.177 3.442 0 50 CGAA COC(=O)c1cccc(NC(=O)Cc2cccs2)c1C 462058 PCJLHWDHBXFUHA-UHFFFAOYSA-N 289.356 3.024 0 50 CGAA Cc1ccc2oc(-c3ccc4c(c3)C(=O)N(C)C4=O)nc2c1 467810 PYLDXSGSGJOIKI-UHFFFAOYSA-N 292.294 3.029 0 50 CGAA COc1ccc(CCNC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 474422 KNAWZPVLZORTSV-ROUUACIJSA-N 295.382 3.158 0 50 CGAA Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1 616117 QCXDYMOOTFTKRO-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA aggregator CC1=CC(C)(C)N2C(=O)C(=O)c3c(C)c(C)cc1c32 2192147 PFPZBDGESKUBTP-UHFFFAOYSA-N 255.317 3.028 0 50 CGAA CN(C)CCOCCOc1ccccc1-c1ccccc1 2825338 ZGOMUTATTZSWNQ-UHFFFAOYSA-N 285.387 3.311 0 50 CGAA C[C@@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1 3100251 MTPITEDSWHPESO-SNVBAGLBSA-N 278.421 3.081 0 50 CGAA O=C(NCc1ccccn1)c1cccc(C(F)(F)F)c1 4757494 WOGCGGHLJSJNEO-UHFFFAOYSA-N 280.249 3.030 0 50 CGAA CC(=O)O[C@@H]1CCCc2ccc(cc2)CCCCC1=O 4795386 QSWONXHWBOTPBR-QGZVFWFLSA-N 274.360 3.237 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccc2[nH]ncc2c1 6700499 ZYFPXJARVVUGTK-UHFFFAOYSA-N 281.315 3.214 0 50 CGAA CCCCS(=O)(=O)Nc1ccc(C(F)(F)F)cc1 6706485 PTMKFEYQKBYZCD-UHFFFAOYSA-N 281.299 3.247 0 50 CGAA CCCCc1ccc(S(=O)(=O)NCc2ccco2)cc1 6725855 IZXZATCHWZRMES-UHFFFAOYSA-N 293.388 3.101 0 50 CGAA CC[C@H](CO)NCc1ccccc1OCc1ccc(C)cc1 6744089 QKNYKKGZMVNWIS-GOSISDBHSA-N 299.414 3.435 0 50 CGAA Cc1cc(NCc2cnn(C)c2)nc2cc3c(cc12)CCC3 55341503 RFGZPEHUROSLJH-UHFFFAOYSA-N 292.386 3.378 0 50 CGAA COc1ccc(NC(=O)CCCc2ccccc2)cn1 58994390 BNTOWWNKQNLJQB-UHFFFAOYSA-N 270.332 3.052 0 50 CGAA CC(C)Oc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101982862 IGFVZQNLNUGRKA-NOLJZWGESA-N 273.376 3.392 0 50 CGAA COc1cccc(F)c1-c1ccc(-c2nc(C)no2)cn1 67692300 CRWBKFMSOREHFZ-UHFFFAOYSA-N 285.278 3.255 0 50 CGAA Fc1ccc(-c2nccn2CC23CCCN2CCC3)cc1 67789011 KQQMYADZRMIBJA-UHFFFAOYSA-N 285.366 3.318 0 50 CGAA COc1ccc(Br)cc1CN1CCCC1 23281721 FBLGNUJGBGZEIJ-UHFFFAOYSA-N 270.170 3.054 0 50 CGAA CCOc1ccccc1-c1nc(Cn2cccn2)c(C)o1 67754543 ZGCURMCCYVDJPY-UHFFFAOYSA-N 283.331 3.294 0 50 CGAA C[C@H](Cc1cn(Cc2ccoc2)nn1)c1ccccc1 67954659 RCXQXWCIBPYJCG-CYBMUJFWSA-N 267.332 3.266 0 50 CGAA CC[C@H](CSC)NC(=O)[C@H]1C[C@H]1c1ccccc1OC 252513405 ZPFHEKBSOACTDM-XBFCOCLRSA-N 293.432 3.057 0 50 CGAA CC(=O)N[C@H](C)c1ccc(-c2cccc3c2CCNC3)cc1 71761487 ONPWSZWSQJVCIW-CYBMUJFWSA-N 294.398 3.196 0 50 CGAA CCc1nn(C)c(Cl)c1CN(CC)C[C@@H]1CCCCO1 215341744 QLPIPTGMAXBYTE-LBPRGKRZSA-N 299.846 3.027 0 50 CGAA Cc1cc(-c2noc(C34CCCN3CCC4)n2)ccc1F 253431565 SGXHEQXMCIHFFU-UHFFFAOYSA-N 287.338 3.269 0 50 CGAA C[C@@H]1CCCCCN1C(=O)c1ccccc1-n1cccn1 357785298 BKKOAWKAYAKSAP-CQSZACIVSA-N 283.375 3.277 0 50 CGAA COc1ccc(Cn2c(Br)ccc2C=O)cc1 38537472 VVFQWAQBFJMECR-UHFFFAOYSA-N 294.148 3.120 0 50 CGAA CCNC(=O)c1ccnc(-c2ccc(F)c(Cl)c2)c1 426684528 QRNVCSUNXLERJG-UHFFFAOYSA-N 278.714 3.291 0 50 CGAA Cc1ncc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)cn1 426739590 CULAONGKNJUGRH-MRXNPFEDSA-N 295.386 3.051 0 50 CGAA C[C@@H](CN1CCC(c2ncon2)CC1)c1ccccc1 97594780 MNOWYQAFFSPBJN-ZDUSSCGKSA-N 271.364 3.053 0 50 CGAA COC[C@H]1CCCCN1Cc1ccc(OC)c(Cl)c1 97797301 CYFOQNMYRIMESV-CYBMUJFWSA-N 283.799 3.350 0 50 CGAA CSCc1noc(CC[C@@H]2CCCN3CCCC[C@H]23)n1 96148460 PKNKZKICCIZHFP-QWHCGFSZSA-N 295.452 3.130 0 50 CGAA Cc1ccc(CN2CCC[C@H](Cn3ccnc3)C2)s1 97155927 BYOOBDCJTQSZQQ-AWEZNQCLSA-N 275.421 3.165 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N(C)C)cn2)c2cccnc12 97179375 HSMGXOPGRGEFGE-UHFFFAOYSA-N 291.354 3.307 0 50 CGAA Cc1ccc(C)c(OCc2nc([C@@H]3CCOC3)no2)c1C 96167048 BQIYPTJQWDREJD-CYBMUJFWSA-N 288.347 3.078 0 50 CGAA CCc1cc(C)c(C(=O)NCC2(c3ccccn3)CC2)o1 184364856 ZLQPZMJTEFZLBZ-UHFFFAOYSA-N 284.359 3.007 0 50 CGAA O=C(NC1CC1)c1ccc(-c2cccc3c2OCC3)s1 534642798 URIZVGDADZRRPF-UHFFFAOYSA-N 285.368 3.242 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@H]1CCOC1 584887701 WZCVTVQTXVEQEZ-LBPRGKRZSA-N 278.783 3.051 0 50 CGAA Cc1ccc2nccc(C(=O)O)c2c1Br 675068154 NAOJMTDOPMGGHQ-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA FC(F)(F)c1ccc2[nH]ncc2c1Br 90413784 TUTWVEKYKXGGIB-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro O=C(O)c1occc1CN1CCc2c(Cl)cccc2C1 575065542 OVKJQMFULVPLAA-UHFFFAOYSA-N 291.734 3.190 0 50 CGAA C[C@@H](Sc1ncccc1Br)c1cnccn1 186148476 BNUBGNKGZPVUFF-MRVPVSSYSA-N 296.193 3.487 0 50 CGAA CC[C@@H]1CCC[C@H](CN2CCOC[C@@H]2[C@@H]2CCCC2=O)C1 170606948 XEODZTCLBLILDT-LTIDMASMSA-N 293.451 3.273 0 50 CGAA CC[C@H](CC(F)F)CN1CCCN(c2ccncc2)CC1 639684773 YMNANJJPDQSMLJ-CQSZACIVSA-N 297.393 3.275 0 50 CGAA CC1(N2CCCC2)CCC(Nc2nnc(C3CC3)o2)CC1 895528195 VWHITJJMJYSHBO-UHFFFAOYSA-N 290.411 3.156 0 50 CGAA C[C@@H](c1cccc(O)c1)c1nc(CCC(F)(F)F)no1 1615571740 OWCCJVUOMFTHCO-QMMMGPOBSA-N 286.253 3.422 0 50 CGAA CCCSCc1nnc2sc(-c3ccco3)nn12 1776111078 UTXQYOYURALHNY-UHFFFAOYSA-N 280.378 3.089 0 50 CGAA C[C@H](Nc1nc(Cl)ncc1F)c1ccccc1 12383919 CVBHBFDATBBXBX-QMMMGPOBSA-N 251.692 3.442 0 50 CGAA Cc1occc1C(=O)Nc1sc(C(C)C)cc1C(N)=O 13326928 BYJNLMYLNBQHPE-UHFFFAOYSA-N 292.360 3.124 0 50 CGAA Cc1cc(C)c2c(NC(=S)Nc3ccccc3)n[nH]c2n1 13543651 KEGHRSSYBXOYFC-UHFFFAOYSA-N 297.387 3.384 0 50 CGAA COc1ccccc1OC/C=C/CN1CCC[C@@H](C)C1 16623355 ISNZZWDLOKDPGT-LLYBFZRZSA-N 275.392 3.362 0 50 CGAA Cc1cc(=O)[nH]c(SCc2ccccc2Cl)n1 17903167 JMFQIUITYYSCIG-UHFFFAOYSA-N 266.753 3.024 0 50 CGAA CSC[C@@H](C)NC(=O)NC1(c2ccccc2Cl)CC1 591966329 XGRCNSGJKZUDGE-SNVBAGLBSA-N 298.839 3.380 0 50 CGAA Cc1cccnc1N1CCN([C@H]2CCC(C)(C)C2)CC1 1258602262 KWLXJAKMRBCYFU-HNNXBMFYSA-N 273.424 3.091 0 50 CGAA C[C@H]1CCCN(C(=O)Cc2nc(C3CC3)cs2)[C@H]1C 952883556 PDTLZQNQVYWAKT-QWRGUYRKSA-N 278.421 3.210 0 50 CGAA CCCn1cnc(NC(=O)Nc2c(C)noc2C(C)C)c1 1875296506 ACQVVBOFDFMUCR-UHFFFAOYSA-N 291.355 3.357 0 50 CGAA CC(=O)c1cc(Br)cc(Br)c1O 56937 RCKHUOIKVIOMGZ-UHFFFAOYSA-N 293.942 3.120 0 50 CGAA in-vitro Cc1cccc(Cn2c([C@@H](C)O)nc3ccccc32)c1 104939 LGMRTDDVDMYGIO-CYBMUJFWSA-N 266.344 3.446 0 50 CGAA COc1ccc(CN[C@@H]2CCCC[C@@H]2C)c(OC)c1 182883 XQVGEFBUWFDHKZ-SWLSCSKDSA-N 263.381 3.372 0 50 CGAA CC(C)(C)c1csc(NC(=O)COc2ccccc2)n1 306486 VUDGJEZMZJYCJP-UHFFFAOYSA-N 290.388 3.458 0 50 CGAA C[C@H]1NC(=O)OC1(c1ccccc1)c1ccccc1 404117 URUDVMKJOXKZHR-GFCCVEGCSA-N 253.301 3.059 0 50 CGAA CC[C@H](C)n1c(S)nnc1-c1ccccc1F 612105 ZTGIELNZIGAPQF-QMMMGPOBSA-N 251.330 3.344 0 50 CGAA C[C@H](CNC(=O)c1ccc(-c2ccccc2)cc1)CN(C)C 2351754 PFFUBHFIRMDASU-OAHLLOKOSA-N 296.414 3.281 0 50 CGAA COc1ccc(CNC(C)(C)C)cc1Br 2883670 HTGQHVQVRQVYPT-UHFFFAOYSA-N 272.186 3.346 0 50 CGAA COc1cc(C(N)=O)ccc1OCc1cccc(Cl)c1 6703245 ZPOPJHSMIQATJO-UHFFFAOYSA-N 291.734 3.027 0 50 CGAA Cc1ccsc1CN(Cc1c[nH]cn1)CC(C)C 55099904 GDNOORUVTMEHTE-UHFFFAOYSA-N 263.410 3.438 0 50 CGAA O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2 100068604 HFGLWCBEPPFDDJ-VSKBNFNDSA-N 273.170 3.195 0 50 CGAA CNc1ncccc1CN(Cc1ccccn1)CC(C)C 55061170 FRMAKTQHTNRZDN-UHFFFAOYSA-N 284.407 3.177 0 50 CGAA CC(C)N(CCCc1ccccc1)C(=O)c1ccc[nH]1 67982732 GCDDVSNFDVNFDI-UHFFFAOYSA-N 270.376 3.498 0 50 CGAA O=C(NCc1cccnc1)c1nc(-c2ccccc2)cs1 355961101 HQQUMXXBYITATF-UHFFFAOYSA-N 295.367 3.135 0 50 CGAA O=Cc1c(Br)cccc1Br 39258974 YDYNSAUGVGAOLO-UHFFFAOYSA-N 263.916 3.024 0 50 CGAA in-vitro Cc1cc(C)n(CCCN[C@H]2CCc3ccccc3C2)n1 120743109 YBWORVHFZOBETI-SFHVURJKSA-N 283.419 3.037 0 50 CGAA Cc1ccc(-c2nc(Cc3ccccc3)n[nH]2)cc1O 65436274 FIYTUSULOPIOAN-UHFFFAOYSA-N 265.316 3.077 0 50 CGAA CC(C)Oc1cccc(F)c1-c1csc(C(N)=O)c1 71278821 GOBTWMNSWLGSRQ-UHFFFAOYSA-N 279.336 3.440 0 50 CGAA O=C1c2cc3ccccc3nc2C(=O)N1c1ccccc1 34242081 FAUZSGHBIFXNQU-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA C[C@@H](Cn1nc(-c2cccs2)oc1=O)c1ccccc1 125548159 HFAMVEFESPUJAA-NSHDSACASA-N 286.356 3.369 0 50 CGAA COC(=O)Cc1ccc(-c2cccc(OC)c2)cc1 38854469 YBZVVIKARGDPGK-UHFFFAOYSA-N 256.301 3.078 0 50 CGAA OC[C@H](N[C@@H]1CCCc2ccc(O)cc21)c1ccccc1 236508106 IUZJAPQQWXXGQK-MSOLQXFVSA-N 283.371 3.093 0 50 CGAA Cc1cscc1NC(=O)N[C@@H]1C[C@H](C)n2ccnc21 333576766 ZCOHQPZJBOQVLO-VHSXEESVSA-N 276.365 3.081 0 50 CGAA CSCCN(C)Cc1cccc([C@@H](C)N(C)C)c1 215734061 ATGDWWQVAGOCFV-CYBMUJFWSA-N 266.454 3.104 0 50 CGAA Brc1cc2nccnc2cc1Br 225769461 UYFYNKCGCHMTQG-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@]3(C)CCCC[C@]23C)cc1 45069637 QGOVDRAHXXXKKM-CVEARBPZSA-N 293.432 3.338 0 50 CGAA CCC[C@H]1CN(Cc2ccc(F)cc2)[C@@H](C(C)C)CN1 223762316 KXCTZCCROVMVMI-DLBZAZTESA-N 278.415 3.424 0 50 CGAA Cc1cccc2cc(-c3ncccc3C(=O)N(C)C)cnc12 426489467 BMNIJFPFRDMKEC-UHFFFAOYSA-N 291.354 3.307 0 50 CGAA CCC[C@H](C)NC(=O)N(CCOC)Cc1cccs1 426739142 YSPDYFXQNKTZFR-LBPRGKRZSA-N 284.425 3.095 0 50 CGAA c1sc2c(c1-c1nc([C@H]3CCOC3)no1)CCCC2 96154036 GTDLBQJJORLTOK-VIFPVBQESA-N 276.361 3.181 0 50 CGAA CCCCNCCC(=O)c1ccc(OCC)cc1OCC 96026860 FRJDAQQBZHMXDM-UHFFFAOYSA-N 293.407 3.447 0 50 CGAA CCc1cc(N2CCC[C@@H](OCc3ccccc3)C2)ncn1 95375947 SRRNXOWPWUWLBR-QGZVFWFLSA-N 297.402 3.225 0 50 CGAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccccc1F)OC[C@]32C 239377973 OHKJWTRFAPRVBN-KLWIRTJPSA-N 289.350 3.360 0 50 CGAA C[C@H](c1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 96316612 NMEPQDAGKXIZJG-PBHICJAKSA-N 293.366 3.365 0 50 CGAA C[C@]12O[C@@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]3O[C@@]5(C)[C@H]1[C@@H]32 253589983 BEWGSNQEXJMGSL-PHYQLHPHSA-N 298.426 3.105 0 50 CGAA C[C@@]12CC[C@@H](C[C@H]1OC(=O)c1ccccc1C(=O)O)C2 253597049 ZKGPBMXUAKIUOE-WNMQOVRZSA-N 274.316 3.120 0 50 CGAA C(=C/c1cccc2cccnc12)\c1nnc([C@@H]2CCOC2)o1 299743695 OVRPUNVRPUFGSG-PSKZRQQASA-N 293.326 3.292 0 50 CGAA OCc1ccc(Cl)c(Cl)c1Br 263624668 SMMSGQBLLQGSMD-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA CC[C@H]1CN(C(=O)Nc2ccccc2CSC)CCO1 184800792 OOHAVRUOZHVLAS-ZDUSSCGKSA-N 294.420 3.192 0 50 CGAA COC(=O)c1cc(F)c(Cl)cc1Br 263622916 CAQZLFVZFCVXIR-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA CN(Cc1cccc(-c2ccco2)c1)CC(C)(C)CO 828655431 YLVLEWHXEUGIPU-UHFFFAOYSA-N 273.376 3.397 0 50 CGAA COc1cccc([C@@H](C(=O)O)N2CCCCCCC2)c1 872157864 SRMLECWQVBDIII-HNNXBMFYSA-N 277.364 3.087 0 50 CGAA COC1(C(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)CCC1 272771290 QMWTUHGREOEXJN-ZDUSSCGKSA-N 293.794 3.225 0 50 CGAA C[C@@H]1CCc2ccccc2[C@H]1NC(=O)CC1CSC1 585131753 FOACOLCEADEWPN-BZNIZROVSA-N 275.417 3.179 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1 255507 SHZSADZRVMGPOK-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA Cc1cnc(NC[C@@H]2CC23CCCCC3)nc1N(C)C 1529162144 XMJKVPIVTTYEML-ZDUSSCGKSA-N 274.412 3.233 0 50 CGAA CC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 14398450 CFYUFHPVFIWMBM-NXEZZACHSA-N 255.745 3.022 0 50 CGAA CCCC(=O)Nc1ccc(C)cc1Br 146678 MFSSWQMINYTKAJ-UHFFFAOYSA-N 256.143 3.496 0 50 CGAA CC[C@@H](C)Cc1nc(-c2cc(C)ncc2OC)n(CC)n1 1857735069 GOFDSRAANGAGEX-LLVKDONJSA-N 288.395 3.266 0 50 CGAA COc1ccc(Cc2[nH]cnc2C)c(-n2nc(C)cc2C)c1 1772812508 KTHBEZDLZAEEFF-UHFFFAOYSA-N 296.374 3.120 0 50 CGAA Cc1ccc2c(c1)cc(CN1CCC[C@@H](C3(O)CC3)C1)n2C 1772807535 OMWVZBZTNADRGH-MRXNPFEDSA-N 298.430 3.224 0 50 CGAA O=C(Cc1ccccc1)Nc1ccc(Cl)cc1C(=O)O 5946813 ODLYEJVHMLLLMR-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Br)cn2)c(C)o1 13746814 HBGJYPHGSZKPEK-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 13826669 WFJNHVWTKZUUTR-QAMTZSDWSA-N 296.414 3.389 0 50 CGAA biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)[C@H](O)c1ccccc1 207781 YSUSYMXWAYSREL-CYBMUJFWSA-N 261.708 3.012 0 50 CGAA CCOc1ccccc1OCCOc1ccccc1C=O 2986848 RBFPULDMKPTUIL-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA CCCn1nccc1C(=O)N1CCCC[C@H]1c1ccco1 668842193 IXFMIJTVUUNLJD-ZDUSSCGKSA-N 287.363 3.254 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1Cc2ccccc2C1 153093950 TXURUPSTRZGMCB-LLVKDONJSA-N 283.375 3.063 0 50 CGAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(N)cc1 1857782620 ZPMJKOVYAJVEGQ-BXUZGUMPSA-N 276.380 3.239 0 50 CGAA OC1(c2ccc(-c3cnc4c(c3)CCCO4)cc2)CCC1 863976941 OUTMKXJLGHNIOV-UHFFFAOYSA-N 281.355 3.445 0 50 CGAA CCOCCN[C@@H](C)c1cc(-c2ccccc2)no1 863982576 UILDLWGNDUFPLP-LBPRGKRZSA-N 260.337 3.029 0 50 CGAA CC(C)c1nc(COc2ccnc(C3CC3)c2)no1 1775992903 WDRQPKZMADUYNP-UHFFFAOYSA-N 259.309 3.044 0 50 CGAA C=CC(=O)NC[C@@H]1C[C@@]12CCC(C)(C)c1ccccc12 1776000038 WDXKGSVNEHTIAR-UGSOOPFHSA-N 269.388 3.318 0 50 CGAA CC(F)(F)c1nnc(N2CC[C@H](C(C)(C)C)C2)o1 2325796316 IQADWMCMPIZUHR-QMMMGPOBSA-N 259.300 3.054 0 50 CGAA CC/C=C(\C)C(=O)N[C@](C)(C(=O)O)c1ccc(Cl)cc1 2325812889 PMBPXCZYUHJPFL-RNOHYWCBSA-N 295.766 3.112 0 50 CGAA COc1ncc(Cl)cc1-c1cccc2c[nH]nc12 2325855482 CFBWLHPCHMNHQS-UHFFFAOYSA-N 259.696 3.287 0 50 CGAA COCn1c(COc2ccccc2)nc2ccccc21 268067 RFEASIHSOJCZGL-UHFFFAOYSA-N 268.316 3.219 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1cccs1 476506 MTXIFRDONGHLTH-JTQLQIEISA-N 295.791 3.485 0 50 CGAA COc1ccc(CNCC[C@H]2CCOC(C)(C)C2)cc1 1787444 LGVHUYKGQMFWRQ-AWEZNQCLSA-N 277.408 3.380 0 50 CGAA biogenic COc1c(C)cc(-c2c(C)nn3cccnc23)cc1C 2356134752 ANYHBTMJFQNKDP-UHFFFAOYSA-N 267.332 3.330 0 50 CGAA c1nc(CC2CC2)c(-c2cnc(N3CCCC3)s2)o1 2356153352 CINRPIKJDMSLOY-UHFFFAOYSA-N 275.377 3.351 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CCC2 3517525 CPEWFASODHZMJJ-UHFFFAOYSA-N 269.319 3.496 0 50 CGAA COc1cc(NC(=O)c2cccc(C)c2)cc(OC)c1 4775531 NMZLGTZMTXDINN-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA Cc1cccc(CC(=O)Nc2cc(F)ccc2F)c1 6699785 MJGXKMUTNFBSRT-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA NC(=O)c1cc2c(nc1-c1cc3ccccc3o1)CCC2 65372406 IWBPCHWXORVQAR-UHFFFAOYSA-N 278.311 3.082 0 50 CGAA O[C@@H]1C(Br)=C[C@]23C=CC=C[C@@]12CCCC3 101038068 ITCLKBWWVBDKIL-JHJVBQTASA-N 267.166 3.313 0 50 CGAA CCCc1cc(-c2cccnc2OCC)nc(C)n1 67821952 LVKFPNURGLUQHC-UHFFFAOYSA-N 257.337 3.198 0 50 CGAA Cc1cc(C(=O)Nc2ccc(F)nc2)sc1C 135061693 ABMCJODWPKESFV-UHFFFAOYSA-N 250.298 3.151 0 50 CGAA Cc1ccccc1NC(=O)CC(=O)N[C@H](C)c1ccccc1 65403481 PJLMYFURWSDRBA-CQSZACIVSA-N 296.370 3.201 0 50 CGAA CCc1ncc(CN(C)Cc2ccc3ncccc3c2)cn1 216220060 IOTXODYEIFKZFM-UHFFFAOYSA-N 292.386 3.219 0 50 CGAA CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1 5522239 CMPRWNRVBBSLHU-UHFFFAOYSA-N 284.359 3.174 0 50 CGAA C[C@@H]1CCCC[C@H]1NC(=O)CN1c2ccccc2C[C@H]1C 239331226 KIDIACNJUZRVHY-IIAWOOMASA-N 286.419 3.133 0 50 CGAA O=C(c1ccon1)N1CCCC[C@H]1c1nc2ccccc2o1 370599098 NVKQGECFGQKJAW-ZDUSSCGKSA-N 297.314 3.183 0 50 CGAA Cc1c(N)ccc(Br)c1Br 36532724 GIGLUVUFHSYEHD-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C)[C@H]1c1ccccc1 174028559 CKOYJSIRLUIFST-SGTLLEGYSA-N 297.402 3.179 0 50 CGAA Cc1ccc(-c2nccn2CCCOc2cccnc2)o1 71405779 QFQJYAHGJPSNMH-UHFFFAOYSA-N 283.331 3.316 0 50 CGAA CC(C)c1scnc1C(=O)N[C@H](C)c1ccccn1 289465497 WJCRVMXDCWZRJW-SNVBAGLBSA-N 275.377 3.153 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)c1 229956153 BOCBPXQXFXCPGV-UMVBOHGHSA-N 269.344 3.005 0 50 CGAA CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCCCC1 95696076 OBFSISDUXZWNGB-CQSZACIVSA-N 281.783 3.430 0 50 CGAA Clc1cccc2[nH]c(-c3nc([C@@H]4CCOC4)no3)cc12 96150630 BLRBBEWUVGQMLR-MRVPVSSYSA-N 289.722 3.375 0 50 CGAA Cc1cc(CC(=O)N2CCC[C@](C)(c3ccccc3)C2)on1 91657327 YJTNCWMPZZUHCU-SFHVURJKSA-N 298.386 3.106 0 50 CGAA O=C(c1ccccc1F)N1CC(Cc2ccsc2)C1 622258274 PBSGGZQPTPVFQK-UHFFFAOYSA-N 275.348 3.202 0 50 CGAA Cc1ccc(CO[C@@H](C)C(=O)N2CCc3ccccc32)cc1 623375969 ATOJHBRNHMKPRR-HNNXBMFYSA-N 295.382 3.489 0 50 CGAA COc1ncccc1-c1nc(C)nc2ccsc12 1239854633 ORYQUWYXQFYPPC-UHFFFAOYSA-N 257.318 3.070 0 50 CGAA CNC(=O)c1cc(-c2cccc3c2OCC3)ccc1Cl 534637806 KCVYUDBGNJTLGR-UHFFFAOYSA-N 287.746 3.302 0 50 CGAA CCn1nc(CNC(=O)[C@H]2CC=CCC2)c2ccccc21 299782154 PGQGXGGGFNNMIR-ZDUSSCGKSA-N 283.375 3.029 0 50 CGAA Cc1ccc(N2CCN(Cc3cncs3)[C@@H](C)C2)cc1 670438226 ORFWMALRAUIEBW-AWEZNQCLSA-N 287.432 3.162 0 50 CGAA CCCCn1nc(C)nc1-c1c(F)cc(OC)cc1F 670446660 XSRXZWAMNFXSPZ-UHFFFAOYSA-N 281.306 3.340 0 50 CGAA CN(Cc1cc2ccccc2[nH]1)C(=O)[C@@H]1[C@H]2CCC[C@H]21 685939613 JBRVJQXGTONWEI-FOLVSLTJSA-N 268.360 3.172 0 50 CGAA CC[C@@H](NC(=O)c1ccccc1O)c1ccccc1 1125018 CCKMCUUAZUYUCJ-CQSZACIVSA-N 255.317 3.273 0 50 CGAA O[C@@H]1CCCC[C@H]1NCc1cnc(C2CCCC2)s1 170084449 FROSOABDDFHCFD-ZIAGYGMSSA-N 280.437 3.194 0 50 CGAA CC(C)N(CC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)C1CCC1 170637222 WAIXOCPFCUJNSN-IIAWOOMASA-N 280.456 3.190 0 50 CGAA Cc1noc(C)c1NC(=O)[C@@H]1CCc2cc(F)ccc21 667367266 HDMDURLVLXKYPP-CYBMUJFWSA-N 274.295 3.099 0 50 CGAA CC1=CCC[C@H](C)[C@@H]1CN[C@@H](C)c1nnc2n1CCCC2 195575923 DHEFTPGBHHMEGM-SOUVJXGZSA-N 288.439 3.257 0 50 CGAA Cc1nc(C[C@@H](C)n2cc(Cl)cn2)sc1C 663220051 WNEZEEIKSQMICQ-SSDOTTSWSA-N 255.774 3.414 0 50 CGAA O=C(Nc1cc2ccccc2cn1)[C@H]1CCCSC1 1615589594 ZDEVMZIEYLNMPV-ZDUSSCGKSA-N 272.373 3.317 0 50 CGAA CCCO[C@@H]1CCCN(C(=O)c2nc(C(C)C)cs2)C1 1506413675 SVPVTPMXNBDVCW-GFCCVEGCSA-N 296.436 3.298 0 50 CGAA Cc1ncsc1CN(C)c1c(F)cncc1Cl 1615613211 GLJJXCNJRIADMC-UHFFFAOYSA-N 271.748 3.275 0 50 CGAA CC(=O)Nc1cccc(OCc2ccc(F)cc2)c1 5059811 YSQPTVKQRIOOIM-UHFFFAOYSA-N 259.280 3.363 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccc(C)s1 13327147 GTZCAPUJJKMXFX-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1 16052804 LBPKYPYHDKKRFS-UHFFFAOYSA-N 287.326 3.390 0 50 CGAA in-vitro Cc1[nH]c2nc3ccccc3n2c(=O)c1CCC(C)C 18240740 LBINSTQCAIBPMN-UHFFFAOYSA-N 269.348 3.073 0 50 CGAA COc1ccccc1CNCCc1ccccc1F 19570862 PZMSLKVAOYKPCW-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA CN(Cc1nc(-c2ccncc2)no1)[C@@H]1CCC(C)(C)C1 1857671919 XCOFPHLIXAIKIU-CYBMUJFWSA-N 286.379 3.142 0 50 CGAA CC(C)c1nc(COc2ccc([C@@H]3CCCN3)cc2)no1 905617982 UNGPCAPSPPKJAA-AWEZNQCLSA-N 287.363 3.197 0 50 CGAA CC1=NO[C@@](C)(C(=O)N(C)c2ccc(C(C)C)cc2)C1 1127030181 BNZYPILAFOAILI-MRXNPFEDSA-N 274.364 3.328 0 50 CGAA O=C(CCC1CCCCCC1)N[C@H]1C[C@H]2C[C@H](CO)C[C@@H]12 1775987309 YWIGRIZUPUCXLC-HZMVEIRTSA-N 293.451 3.260 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)NC2CCCCC2)on1 35511315 ILNQEIGSKUEEQK-ZDUSSCGKSA-N 277.368 3.162 0 50 CGAA C[C@H]1COCCN(Cc2csc3ccccc23)C1 374341818 QNTRBORDZFKRLU-GFCCVEGCSA-N 261.390 3.370 0 50 CGAA COc1ccccc1N1CCN(C[C@@H]2CC=CCC2)CC1 5393973 KSLAKFCJGYODCV-MRXNPFEDSA-N 286.419 3.174 0 50 CGAA C[C@H]1Cn2c(nnc2-c2cc3ccccc3cc2O)S1 12467700 QTSVSHZDVQRJCV-VIFPVBQESA-N 283.356 3.298 0 50 CGAA NCc1ccc(NC(=O)CCC23CCC(CC2)C3)cc1 2325868858 NKMBUQHUWHKPLU-UHFFFAOYSA-N 272.392 3.444 0 50 CGAA Cc1ccc(Oc2nc3ccccc3n3cnnc23)cc1 102221 JEXQNVSQNRBCJO-UHFFFAOYSA-N 276.299 3.378 0 50 CGAA Cc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1 202783 SAUYEUZHDZKNKX-UHFFFAOYSA-N 264.328 3.340 0 50 CGAA Cc1noc(-c2ccccc2OC(=O)c2ccccc2)n1 447958 YMQJJAJDLLJXAP-UHFFFAOYSA-N 280.283 3.264 0 50 CGAA Cc1ccc(NC(=O)C[C@@H]2COc3ccccc3O2)cc1 477275 JXEBNSIBBHSARS-CQSZACIVSA-N 283.327 3.164 0 50 CGAA Cc1ccc(SCCC(=O)NCc2cccnc2)cc1 555081 ZPXNWBXPABDIAU-UHFFFAOYSA-N 286.400 3.189 0 50 CGAA O=Cc1cn(Cc2ccccc2)nc1-c1ccccc1 2557870 ITSZZWUGWIJEFZ-UHFFFAOYSA-N 262.312 3.411 0 50 CGAA Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(C)c1 6731254 ZCVDBGJMZJHNAC-UHFFFAOYSA-N 298.342 3.354 0 50 CGAA CCc1ccc(NC(=O)NC2CCN(C(C)C)CC2)cc1 6731618 MLZZUXQNJHPLIH-UHFFFAOYSA-N 289.423 3.243 0 50 CGAA Cc1cc(O)n2ncc(-c3ccccc3Cl)c2n1 100756861 YVQKKWCNWZBJSV-UHFFFAOYSA-N 259.696 3.064 0 50 CGAA FC(F)(F)c1nsc(N2CCC[C@H]3CCC[C@@H]32)n1 225388613 VAQBDOVPAMHWKB-SFYZADRCSA-N 277.315 3.326 0 50 CGAA CN1CCC2(CC1)O[C@H](c1ccccc1)[C@@H]1CCCCN12 101363530 XFHQYXRJUICKLQ-DLBZAZTESA-N 286.419 3.034 0 50 CGAA CN(Cc1ccc(C2CCCC2)cc1)C1(CO)CC1 343973639 POBCZKMKQJXJPB-UHFFFAOYSA-N 259.393 3.301 0 50 CGAA Cc1cccc(C[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)c1 101251578 HHVMNYHNXNQESR-AWEZNQCLSA-N 297.329 3.256 0 50 CGAA Cc1cnccc1-n1nc(C(C)C)nc1-c1ccoc1 65387819 LUVHNWRGRPBSMF-UHFFFAOYSA-N 268.320 3.354 0 50 CGAA CCOc1cc(CNC2Cc3ccccc3C2)ccc1O 20175806 YZWVROHTDHPKNY-UHFFFAOYSA-N 283.371 3.048 0 50 CGAA C[C@H](N=c1[nH]nc(C(F)F)o1)c1cc2cccc(F)c2o1 432152868 LGISXYBUUOWIOU-LURJTMIESA-N 297.236 3.488 0 50 CGAA C[C@@H](Oc1ccccc1-c1cccc2cnccc12)C(N)=O 32593236 KVWCOUAQVXPIOQ-GFCCVEGCSA-N 292.338 3.154 0 50 CGAA CCc1noc(CN(CC)Cc2ccc3[nH]ccc3c2)n1 252494548 NYFNGBWFIBAJCR-UHFFFAOYSA-N 284.363 3.135 0 50 CGAA CC[C@H]1CN2CCC[C@H]2CN1Cc1cc2ccccc2o1 252511839 LCRFMPKPQCFJDC-HOTGVXAUSA-N 284.403 3.491 0 50 CGAA Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3)c2)o1 2762040 CEYMEHKCMPUTLM-UHFFFAOYSA-N 281.315 3.085 0 50 CGAA CNc1cc(Br)c(Br)cc1OC 38537935 CMUAKWGAJXFCNJ-UHFFFAOYSA-N 294.974 3.262 0 50 CGAA CS[C@H]1CCC[C@H](NCc2cc(C(F)(F)F)n[nH]2)C1 440830790 YDXSIHQHKNISMY-WPRPVWTQSA-N 293.358 3.192 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)c1c(Cl)cnn1C 215675731 DEODRIAMVKVNGR-XYOKQWHBSA-N 295.814 3.496 0 50 CGAA C[C@@H](CN)C(=O)N1CCC[C@H]1c1cccc2ccccc12 262302878 BABMCIBXBPIBSJ-GUYCJALGSA-N 282.387 3.098 0 50 CGAA O[C@H]1CCN(Cc2nc3ccccc3o2)Cc2ccccc21 374940513 BOCZLKRWNOTHMK-INIZCTEOSA-N 294.354 3.267 0 50 CGAA Cc1cc(NC(=O)[C@@H]2O[C@H](C)C[C@H]2C)c(C)c(C)c1O 282664843 GZEOJSLRJGJHKL-IQMDTDKHSA-N 277.364 3.069 0 50 CGAA CCCCn1nc(-c2ccncc2)nc1CCSC 95529665 MPJLUHYCIBTSQP-UHFFFAOYSA-N 276.409 3.046 0 50 CGAA Cc1nc(N(C)CCC[C@H]2CCCO2)c2sccc2n1 91713205 MZHPVOSFXAIIHB-LBPRGKRZSA-N 291.420 3.395 0 50 CGAA Fc1cccc([C@@H]2CCCCN2CCc2cn[nH]c2)c1 244899933 ZTFWSHUQDGZTED-INIZCTEOSA-N 273.355 3.319 0 50 CGAA Cc1cccc(C2=CCN(Cc3c[nH]cn3)CC2)c1 180781016 CTPAZXGBOZKFPM-UHFFFAOYSA-N 253.349 3.007 0 50 CGAA Cc1cnc([C@@H](C)NC(=O)c2cc(Cl)ccc2C)[nH]1 534673621 JZVGZVNQVHIWEP-SNVBAGLBSA-N 277.755 3.171 0 50 CGAA C[C@H](NCC[C@@H]1CCO[C@H](C)C1)c1cn2ccccc2n1 559910197 WJRSGSYBZSRAQR-QLFBSQMISA-N 287.407 3.190 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1cc(-c2ccccc2)no1 822699280 PYCMRGSBSBWKEY-CYBMUJFWSA-N 268.316 3.132 0 50 CGAA C[C@H](C1CCCC1)n1cnc2cccc(F)c2c1=O 584885315 QRMPUPICPFOLEB-SNVBAGLBSA-N 260.312 3.287 0 50 CGAA Fc1cccc2nc(N3CCC(c4ncccn4)CC3)oc12 1337266695 LQRYXMXUBKPYSF-UHFFFAOYSA-N 298.321 3.141 0 50 CGAA CCN(CCn1cccn1)Cc1cc(C)c(OC)cc1C 952973122 RLDWKCKNKQGGID-UHFFFAOYSA-N 287.407 3.031 0 50 CGAA Cc1cnccc1N1CC[C@H](COCc2ccccc2)C1 191981388 HYKWIWOOCGPCIM-KRWDZBQOSA-N 282.387 3.433 0 50 CGAA Cc1ncsc1CN[C@H]1CCOCC12CCCCC2 1616031311 KSBBGAQJEMHWGK-AWEZNQCLSA-N 280.437 3.281 0 50 CGAA c1nc2ccc(Oc3ccc4nc[nH]c4c3)cc2[nH]1 15637018 BDZBAWNOKFDVRQ-UHFFFAOYSA-N 250.261 3.232 0 50 CGAA Cc1cccc(C(=O)Oc2c(C)cc(C)cc(C)c2=O)c1 15722378 VKPJODSWWWUKSG-UHFFFAOYSA-N 282.339 3.500 0 50 CGAA Oc1cc(CSc2ncnc3c2oc2ccccc23)[nH]n1 16525522 OMSHWSJYVOBJJD-UHFFFAOYSA-N 298.327 3.097 0 50 CGAA Cc1ccc(NC(=O)CN(C)[C@H](C)c2ccncc2)c(C)c1 127547454 IZGHMJWOBQGWRY-OAHLLOKOSA-N 297.402 3.330 0 50 CGAA FC(F)(F)C1CC(Sc2nnc3ccccn23)C1 1875292041 UQNVYIYQSUTAHI-UHFFFAOYSA-N 273.283 3.162 0 50 CGAA C=CC(=O)N[C@H](c1ccccc1)[C@@H]1C[C@@H]1c1ccncc1 1875375949 KFSGNDXVFIQJIB-JFIYKMOQSA-N 278.355 3.229 0 50 CGAA Cc1nc2c(COc3ccccc3C(=O)O)cccc2o1 1775988906 PPUPFSTVVNWICW-UHFFFAOYSA-N 283.283 3.413 0 50 CGAA Cc1cccc2c(Nc3ccc(C(N)=O)cc3)ccnc12 41055184 VDYYUALNMXIBDL-UHFFFAOYSA-N 277.327 3.386 0 50 CGAA c1ccc(-c2nnc(NCC3CCOCC3)s2)cc1 194990630 NVXODQWWNYSQKP-UHFFFAOYSA-N 275.377 3.044 0 50 CGAA Cc1cc(-c2ccc(Cl)cc2)n(-c2cnccn2)n1 2325854930 AISDHQTXYDAOAW-UHFFFAOYSA-N 270.723 3.291 0 50 CGAA Cc1cnc(CNC(=O)[C@H](CC(C)C)c2ccccc2)[nH]1 913215155 CIPNJDKXYNZXEE-OAHLLOKOSA-N 285.391 3.164 0 50 CGAA CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1ccccc21 662 IZGMROSLQHXRDZ-MRXNPFEDSA-N 273.332 3.211 0 50 CGAA in-man Cc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1 142779 AMJFOBRRCPREOP-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA CCOc1ccc(NC(=O)Nc2cc(C)on2)cc1 249973 ZSRXGSCAEVREOH-UHFFFAOYSA-N 261.281 3.026 0 50 CGAA COc1ccc(C(=O)OCC(=O)c2ccc(C)cc2)cc1 318285 ZDULVWYRQGLNKB-UHFFFAOYSA-N 284.311 3.043 0 50 CGAA CC(C)(CO)NCc1ccccc1OCc1ccccc1 359880 HXVBXANSENBJAN-UHFFFAOYSA-N 285.387 3.126 0 50 CGAA Cc1ccc(C)c(NC(=S)NC(=O)c2ccccc2)c1 361338 HHSAZLYRFQTPQD-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA O[C@H](COc1ccc(-c2ccccc2)cc1)CN1CCCC1 4279608 IVSJAROWKRYGQL-SFHVURJKSA-N 297.398 3.189 0 50 CGAA O=C(O)[C@@H]1[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@H]1C(=O)O 4575126 AXNMRIPCEFWJAQ-XJFOESAGSA-N 278.348 3.079 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 6699889 XIQFZXLLQJBULO-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA CCCC(=O)N(CCOC)Cc1ccc(CC)cc1 55310204 YYLGGKQHPDDKRG-UHFFFAOYSA-N 263.381 3.024 0 50 CGAA CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCCC1 8556150 LZDUVZOYJJWCRO-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)N1CCc2ccccc2C1 8752979 OOLZJPFBCQXSHP-HNNXBMFYSA-N 294.398 3.380 0 50 CGAA CSc1cccc(NC(=O)NCc2ccccn2)c1 9875387 SOKUNMVITWSIHW-UHFFFAOYSA-N 273.361 3.125 0 50 CGAA Cc1cc(C)c(-c2nccc(N3CCC(O)CC3)n2)c(C)c1 65375070 QWVMJKUXVOOUJH-UHFFFAOYSA-N 297.402 3.030 0 50 CGAA Cc1occc1C(=O)N[C@@H]1CCN([C@H](C)c2ccccc2)C1 248041216 SUTLJBBMLDWEOI-CZUORRHYSA-N 298.386 3.153 0 50 CGAA Cc1cc(C)c(C)c(OCCN2C[C@@H](C)O[C@H](C)C2)c1 20166917 GPQPTBDIBGCOCI-HUUCEWRRSA-N 277.408 3.100 0 50 CGAA C[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1 252677978 BZELDBWQMOVAJW-KBMXLJTQSA-N 257.377 3.439 0 50 CGAA COC(=O)c1cc(C)sc1NC(=O)c1cccc(C)c1 2764587 UKBYQYUOJLBXLB-UHFFFAOYSA-N 289.356 3.404 0 50 CGAA CCCn1ccnc1CN1CCCC[C@H]1c1ccccn1 215028428 KTSVRJUBDLBNTD-INIZCTEOSA-N 284.407 3.415 0 50 CGAA O=C(NCc1ccco1)c1cc(-c2ccccc2F)no1 6872807 UECDYGVDFCDHOR-UHFFFAOYSA-N 286.262 3.004 0 50 CGAA Fc1cccc([C@@H]2CC[C@@H](NCC3=CCCOC3)C2)c1 253427507 BZALKFHLWAVZTN-NVXWUHKLSA-N 275.367 3.398 0 50 CGAA CC(C)n1cnc(C(=O)N2C[C@H](C)C[C@@H]2c2cccnc2)c1 328586561 FQFWKICEXSRTHH-CZUORRHYSA-N 298.390 3.082 0 50 CGAA COc1ccc(-c2cccc3c(C(N)=O)cccc23)cn1 71278870 WXVJVKHKEHLJMU-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA CC(C)NC1CCN(C(=O)N[C@@H]2CCCCC2(C)C)CC1 156855432 BYOPGSNWODHTLA-OAHLLOKOSA-N 295.471 3.127 0 50 CGAA CC(C)[C@@H](CO)N[C@H](C)Cc1cccc(C(F)(F)F)c1 32561056 RMUYYGBRKXYDEH-BXUZGUMPSA-N 289.341 3.243 0 50 CGAA CN(C)c1nc(NCCc2ccccc2)c2ccccc2n1 41153142 OLHCMELPMDSTTB-UHFFFAOYSA-N 292.386 3.350 0 50 CGAA CCC1=NO[C@H](CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)C1 96136692 GPSXKDZBFNIIEL-AWEZNQCLSA-N 299.374 3.069 0 50 CGAA CNC(=O)c1cccc(-c2cc(C)cc(OC)c2OC)c1 96160335 IWDDXLSMQYTENB-UHFFFAOYSA-N 285.343 3.039 0 50 CGAA CC1(C)C[C@@H]1C(=O)Nc1ccccc1OCCF 296373330 HBXYXPVUCYRGIN-SNVBAGLBSA-N 251.301 3.020 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)Cc2ncc(C)c(O)c2C)c1 253537099 XMZFWSOZERFXKY-CQSZACIVSA-N 299.418 3.170 0 50 CGAA FC(F)Oc1ccc(S)cc1Br 263623606 IYUVOPKWYHOEDR-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cccc(O)c3C)C[C@H]2C1 1074513750 GPGNCMQFSKPXSI-UONOGXRCSA-N 271.360 3.129 0 50 CGAA O=C(NCc1ccc2nc[nH]c2c1)N1CCCCCCC1 584900307 GJARWRMKDSDELE-UHFFFAOYSA-N 286.379 3.039 0 50 CGAA CC(=O)c1[nH]c(C)c(C(=O)N[C@H](C)C2=CCCCC2)c1C 670454807 VXVNRJQRGJGBEJ-LLVKDONJSA-N 288.391 3.453 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCCc1cccs1 670438618 GWLOHFVIZFZXKT-WDNDVIMCSA-N 293.432 3.239 0 50 CGAA c1cc(CN2CCCC2)ccc1CN[C@H]1CCCSC1 783530914 DFQXMQRRYPKUEP-KRWDZBQOSA-N 290.476 3.268 0 50 CGAA Fc1ccc2ncnc(N[C@H]3C[C@@H]3c3cccnc3)c2c1 670325240 MLPQHQQSTAQXRO-DOMZBBRYSA-N 280.306 3.132 0 50 CGAA Cc1cnc(CNc2ccccc2OCC(F)(F)F)[nH]1 585093571 BQGUTOQTGNHZKP-UHFFFAOYSA-N 285.269 3.271 0 50 CGAA C[C@H](c1cccnc1)N(C)C(=O)c1cccn1C1CC1 1506427241 VPYDXAJOVFJLCC-GFCCVEGCSA-N 269.348 3.051 0 50 CGAA COCCCN1CC[C@H](CNc2ccc3ccccc3n2)C1 1529168628 IQHQVQJTUGDVIU-OAHLLOKOSA-N 299.418 3.005 0 50 CGAA Cc1ncnc(-c2cnc3cc(F)ccc3c2)c1C 1875250047 TYFMHIWHCOXZJI-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA Cc1nnc(SCC(=O)c2ccc(F)c(C)c2)s1 5068694 FDLAKZLIHTZSCA-UHFFFAOYSA-N 282.365 3.269 0 50 CGAA CCc1cc2c(N[C@H](C(=O)O)[C@H](C)CC)ncnc2s1 250184 XRXOIZMFNAHUGR-KCJUWKMLSA-N 293.392 3.165 0 50 CGAA C[C@@H](C(=O)N1CCO[C@H](c2cccc(F)c2)C1)C(C)(C)C 265169458 CVLUORGMGJJIFC-WFASDCNBSA-N 293.382 3.408 0 50 CGAA c1ccc2ncc(CN3CC[C@H](c4cnccn4)C3)cc2c1 952995466 NIVWFJKEOCBADR-INIZCTEOSA-N 290.370 3.014 0 50 CGAA C[C@H](NCc1ccc(-c2ccncc2)cc1)C(F)F 1875299074 XZFIWSGDWJGGIL-NSHDSACASA-N 262.303 3.492 0 50 CGAA C=CC(=O)N(C)[C@@H](c1ccncc1)c1ccc(Cl)cc1 1875366735 HIVUQEGNFLAEDK-MRXNPFEDSA-N 286.762 3.469 0 50 CGAA Oc1nc2cccc(-c3ccc(C(F)(F)F)nc3)c2[nH]1 1875327531 YHZZAZOEABHSAA-UHFFFAOYSA-N 279.221 3.349 0 50 CGAA C=CC(=O)N(CC[C@H]1CCCO1)Cc1cc(Cl)cs1 1875376157 NNTIDCSGQZKJER-GFCCVEGCSA-N 299.823 3.485 0 50 CGAA C=CC(=O)N(Cc1cnn(C(C)C)c1)[C@@H]1C=CCCC1 1875389036 ZCQMQTUNHJKJRM-OAHLLOKOSA-N 273.380 3.087 0 50 CGAA COc1ccc(-c2cccnc2)cc1NC(=O)C1CCC1 1775998810 KNFIVRGAECIQGB-UHFFFAOYSA-N 282.343 3.496 0 50 CGAA Brc1ccc(-c2noc(-c3cccnc3)n2)o1 1421829 IZHSYYRNGVCBFH-UHFFFAOYSA-N 292.092 3.154 0 50 CGAA O=C(O)c1ncoc1-c1cccc(C(F)(F)F)c1 107958 CGOSBKOCNUXOHB-UHFFFAOYSA-N 257.167 3.059 0 50 CGAA c1cncc(-c2nc(N3CCCC3)c3ccccc3n2)c1 119426 JMVJJPYIWQIGFT-UHFFFAOYSA-N 276.343 3.292 0 50 CGAA CCCN(CCO)Cc1ccc(Cl)c(Cl)c1 278364 FOLUVIWEWZTFTB-UHFFFAOYSA-N 262.180 3.198 0 50 CGAA C[C@H](Sc1ccccc1)C(=O)NCc1ccco1 308852 SVGSULJJMKAQAB-NSHDSACASA-N 261.346 3.077 0 50 CGAA Cc1c(C(=O)N2CCOCC2)csc1-c1ccccc1 310363 AJWNXEZCRXBPLU-UHFFFAOYSA-N 287.384 3.196 0 50 CGAA O=C(Nc1cccc(F)c1)N1CCc2ccccc21 318941 VJLYOEWKRZCOPR-UHFFFAOYSA-N 256.280 3.420 0 50 CGAA O=C(c1ccc(Cl)cc1)N1CCn2c1nc1ccccc12 348612 GMQXFPOFNLZXDK-UHFFFAOYSA-N 297.745 3.350 0 50 CGAA S=C1N(c2ccccc2)[C@H](c2ccccc2)N2CCCN12 382131 UDEODCYGUXPGKW-MRXNPFEDSA-N 295.411 3.413 0 50 CGAA CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 433952 BGWLCRAOSYVORW-UHFFFAOYSA-N 281.377 3.151 0 50 CGAA COc1ccc(OC)c(NC(=O)N2[C@H](C)CCC[C@H]2C)c1 611756 PAANKNTXMKUPNT-VXGBXAGGSA-N 292.379 3.499 0 50 CGAA CCOC(=O)[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1 757067 YWLKZPFADZUVNW-JGUIRARASA-N 291.435 3.086 0 50 CGAA COc1ccc(CNC(=O)COc2cc(C)ccc2C)cc1 858406 WVDMCLBVVWADPQ-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA CCOC(=O)C(=O)N1c2ccccc2CCc2ccccc21 2266653 TXCYDQQEJZPBMJ-UHFFFAOYSA-N 295.338 3.013 0 50 CGAA CC(=O)Nc1cc(Cl)c(C)c(Cl)c1OC(C)=O 4727641 CVXSFSJAQLAZMA-UHFFFAOYSA-N 276.119 3.186 0 50 CGAA Cc1ccnc(NC(=O)CSCc2ccccc2)c1 6268613 HWLURHMNAUQFJV-UHFFFAOYSA-N 272.373 3.262 0 50 CGAA CC[C@H]1CC[C@H](NC(=O)N[C@@H](C)c2nccs2)CC1 413576269 MCRAPNKJJNMTQU-SRVKXCTJSA-N 281.425 3.472 0 50 CGAA CCOC(=O)/C=C(/C)Nc1ccc(SC)cc1 104217440 REKVBWTZUVXRFV-KTKRTIGZSA-N 251.351 3.287 0 50 CGAA CCCOc1ccc(NC(=O)CCOC)cc1Cl 171277861 NJVGSZCZIZWFQQ-UHFFFAOYSA-N 271.744 3.104 0 50 CGAA COC[C@@H](C)C1CCN(C/C=C/c2ccco2)CC1 65504659 SYENBQDHXKFSOZ-LYKUJDHUSA-N 263.381 3.287 0 50 CGAA C[C@@H](c1ccncc1)N(C)Cc1ccc(-n2cccn2)cc1 65371110 WFRCRBBSIJYFTC-HNNXBMFYSA-N 292.386 3.460 0 50 CGAA COC(=O)[C@@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12 184644 JLQPDVREPCZMEG-CHWSQXEVSA-N 283.327 3.106 0 50 CGAA biogenic Oc1ccccc1/C=C/c1noc(-c2ccccc2O)n1 4171744 OUGQQERBJUGIMD-MDZDMXLPSA-N 280.283 3.318 0 50 CGAA C1=C(CNc2ccnn2C2CCCCC2)COCC1 126982168 YPQJWFRGTRPPAR-UHFFFAOYSA-N 261.369 3.147 0 50 CGAA CCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 38213539 USWYBKLKNAFHAX-UHFFFAOYSA-N 287.203 3.431 0 50 CGAA CC[C@@H](NC(=O)c1ccn(C)c1C)c1cccs1 195134498 ZUBWLMSUHXKRAA-GFCCVEGCSA-N 262.378 3.276 0 50 CGAA c1ccc2c(c1)CC(N[C@H](c1nnc[nH]1)C1CCCCC1)C2 292302808 VVXKGUZQXXSRRL-KRWDZBQOSA-N 296.418 3.183 0 50 CGAA CCCOc1cc(Br)c(Cl)cc1N 95494787 PHGLFCCZOHKSDN-UHFFFAOYSA-N 264.550 3.474 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 618016548 YYFUIOFQZWYVDN-XEZPLFJOSA-N 286.375 3.044 0 50 CGAA CSCCC(=O)N1CCc2ccc(F)cc2[C@H]1C 299784275 WQTKFIPQXZAXDK-SNVBAGLBSA-N 267.369 3.025 0 50 CGAA Cc1conc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1 1595822041 WVSOHMMSERXSJJ-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA CC(C)c1ncsc1NC(=O)c1ccn(C(C)C)n1 408520772 WIZMRWHZFCVOGO-UHFFFAOYSA-N 278.381 3.296 0 50 CGAA CSc1cc(O)ccc1NC(=O)c1ccoc1C 170612288 MIXHBGFHZGOJRU-UHFFFAOYSA-N 263.318 3.268 0 50 CGAA O[C@H](CNc1cccc(C(F)(F)F)n1)c1ccsc1 218903449 IEXBZAWZEHRWDS-SECBINFHSA-N 288.294 3.307 0 50 CGAA C[C@H](n1ccnc1-c1sccc1Cl)C1(O)CC1 1875250721 AVZYBMYNELPGHR-QMMMGPOBSA-N 268.769 3.351 0 50 CGAA CCc1cnc(C)nc1N[C@H](C)CCCC(C)(C)O 1529167838 RLUBGLHTBNXLNF-LLVKDONJSA-N 265.401 3.089 0 50 CGAA c1ccc(CNCCN2CCC[C@@H]3CCCC[C@H]32)cc1 226995847 ADKLAILQTBHSBI-ZWKOTPCHSA-N 272.436 3.431 0 50 CGAA CC(C)c1ccc([C@@H](C)NC(=O)[C@@H]2CCCO2)cc1 12382940 XROJQAUWBULDQX-DOMZBBRYSA-N 261.365 3.166 0 50 CGAA Cc1cnc(NC(=O)[C@H](C)Oc2cccc(C)c2C)s1 13330275 ZBZHBJDVYAXMNS-LBPRGKRZSA-N 290.388 3.474 0 50 CGAA O=C(Cc1cc(C2CC2)no1)Nc1cccc(Cl)c1O 613035324 PGFHKHOCEZNAAK-UHFFFAOYSA-N 292.722 3.092 0 50 CGAA Cc1nc(C)c(F)c(Oc2ccc(-n3cccn3)cc2)n1 348225074 MIBGNFNIGXDMHB-UHFFFAOYSA-N 284.294 3.211 0 50 CGAA FC1(F)CC[C@H](c2nc(-c3cnc4ccccn34)no2)C1 585084184 FIAHPUYCHVAGIT-VIFPVBQESA-N 290.273 3.287 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1cccc(NC(=O)C(C)C)c1 1875381466 WDPJOCYPTVDFJZ-DNVCBOLYSA-N 290.407 3.000 0 50 CGAA CO[C@H](C)c1nnc2n1CC[C@@H](c1ccccc1)CC2 2100539299 BJORXGUAYIMBIN-OCCSQVGLSA-N 271.364 3.106 0 50 CGAA COc1cc(Nc2cc(C(C)C)ncn2)cc(OC)c1 521060959 SPCGZXCYSQAVBS-UHFFFAOYSA-N 273.336 3.361 0 50 CGAA Cc1sc2nc[nH]c(=O)c2c1-c1ccc(F)cc1 102743 LZPGXBQPTBABDT-UHFFFAOYSA-N 260.293 3.099 0 50 CGAA OCc1nc2ccccc2n1Cc1ccccc1Cl 210219 VPQYVWLSUNWSGR-UHFFFAOYSA-N 272.735 3.230 0 50 CGAA CCOC(=O)c1ccc2nc(C)c3c(c2c1)O[C@@H](C)C3 247902 LZZRUXBWUMXCNJ-VIFPVBQESA-N 271.316 3.043 0 50 CGAA biogenic O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1 288814 NRXNKJWPMZJDCX-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA Fc1ccccc1CNc1ccc(N2CCOCC2)cc1 360711 YYQWBFWCTXLOEJ-UHFFFAOYSA-N 286.350 3.274 0 50 CGAA COc1ccc(Cl)cc1NC(=O)OCc1ccncc1 398595 AWCHSYZVZUBUDH-UHFFFAOYSA-N 292.722 3.492 0 50 CGAA O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2n1 447400 AHPLUEXNVMJWCW-UHFFFAOYSA-N 292.294 3.185 0 50 CGAA Cc1ccc(OCCCC(=O)NCc2ccccc2)cc1 1773356 CJUUBRNKDQZSME-UHFFFAOYSA-N 283.371 3.470 0 50 CGAA CC(C)(C)OC(=O)NCc1ccccc1Br 2548341 DFNZFCPEUDSNEO-UHFFFAOYSA-N 286.169 3.474 0 50 CGAA in-vitro COc1ccc(CNCCc2ccc(F)cc2)c(OC)c1 2573308 RYBQDTJLXFWGGH-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cc1C 4484405 VPJCAIVHLPWMGB-CXAGYDPISA-N 297.354 3.470 0 50 CGAA O=C(O)CCCC(=O)Nc1cc(Cl)ccc1Cl 4794447 KIPNDJFJDZZAPU-UHFFFAOYSA-N 276.119 3.187 0 50 CGAA COc1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)c(OC)c1 4917385 AGEFLOCLOZVBHN-WQLSENKSSA-N 289.331 3.046 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1Cc1ccccc1OCC 4977479 PEUGPIVDRXMFGD-HNNXBMFYSA-N 291.391 3.003 0 50 CGAA CC(=O)N[C@@]1(C)CC[C@@]2(C)C[C@@]1(C)C(C)=NC2(C)C 105901051 WVGZKGBOQHPLTR-JYJNAYRXSA-N 264.413 3.331 0 50 CGAA CCOc1c(F)cccc1C(=O)N1CC(C)(C)C[C@@H]1C 412772684 BEGYXCBCXCSREX-NSHDSACASA-N 279.355 3.485 0 50 CGAA COC(=O)CC1(CN(C)C2CCCCCCC2)CC1 225636849 SZUJFUXWADRXCX-UHFFFAOYSA-N 267.413 3.374 0 50 CGAA FC(F)CN1CCCN([C@@H]2C=CCCCCC2)CC1 253394885 ZJIKVAPKMBNTJN-CQSZACIVSA-N 272.383 3.148 0 50 CGAA COc1cccc([C@H](C)n2ccnc2-c2[nH]cnc2C)c1 67514716 SGUGHRYYCUYPGG-LBPRGKRZSA-N 282.347 3.200 0 50 CGAA CN1C(=O)O[C@@]2(C)CC(C)(C)c3ccccc3[C@@]12C 1430410 YLDLHAXVOSAMHE-JKSUJKDBSA-N 259.349 3.424 0 50 CGAA CCCC[C@@H](C)S(=O)(=O)N[C@@H](C)c1ccccc1 252510461 ZLJAXSWAPHFPHR-OLZOCXBDSA-N 269.410 3.246 0 50 CGAA CN(C(=O)COc1nc2ccccc2s1)c1ccccc1 2555388 XIGAUIHYSDTJHW-UHFFFAOYSA-N 298.367 3.338 0 50 CGAA biogenic,in-vitro CCCc1cc(NCCCc2ccccn2)n2nccc2n1 72421193 GFGDGUOETNUYKE-UHFFFAOYSA-N 295.390 3.122 0 50 CGAA c1ccc(Oc2ccnc(NCc3ccoc3)n2)cc1 433053705 QFSLVPJTENEFTL-UHFFFAOYSA-N 267.288 3.474 0 50 CGAA c1cc(C2CCCC2)nc(NCc2nccs2)n1 71761429 KIEUTRDFSZHKNG-UHFFFAOYSA-N 260.366 3.203 0 50 CGAA Cc1ccc(NC(=O)CCCn2nc(C)cc2C)cc1 32498221 WJAFFDAZFGKCHT-UHFFFAOYSA-N 271.364 3.227 0 50 CGAA C[C@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)C(C)(C)F 157281700 AHXULHAOWLUJCK-CMPLNLGQSA-N 267.319 3.278 0 50 CGAA Clc1ccc2c(c1)CN(Cc1cscn1)CCO2 215110415 VGVCAKCBPXLOJB-UHFFFAOYSA-N 280.780 3.191 0 50 CGAA Cc1nc(CCN(C#N)c2ccc(F)cc2)cs1 241124318 JHIIBHFPUDCWNA-UHFFFAOYSA-N 261.325 3.121 0 50 CGAA COc1ccc(-c2nccc(CCC(F)(F)F)n2)cn1 71747217 QCKVZLCUFQXCPS-UHFFFAOYSA-N 283.253 3.042 0 50 CGAA O=C(NC[C@H]1CC[C@@H](c2ccccc2)O1)OC1CCC1 495923835 ZHRNFSHNRNKGEX-CABCVRRESA-N 275.348 3.185 0 50 CGAA O[C@@]12CCCC[C@@H]1Cc1c(ccc3ncccc13)O2 71771983 GWNKHGJLYKTDKI-BDJLRTHQSA-N 255.317 3.049 0 50 CGAA Cc1ccsc1CN1C[C@@H](N(C)C)[C@H](C(C)C)C1 95496928 JFTVEPAYRQIBGE-UONOGXRCSA-N 266.454 3.075 0 50 CGAA c1cc2c(cc1CNc1nnc(C3CCC3)o1)CCCO2 95392348 AQVZJCMGNHBDIT-UHFFFAOYSA-N 285.347 3.274 0 50 CGAA CCc1ccc(CN(C)CCc2csc(C)n2)nc1 244691567 JFCJGQMGOSMYMG-UHFFFAOYSA-N 275.421 3.083 0 50 CGAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@H]2CCCC[C@H]21 250586583 GHHISGFNVINWNL-UTUOFQBUSA-N 283.368 3.029 0 50 CGAA C[C@H](C(=O)Nc1cccc2cccnc12)n1cccc1 253412791 SAWIGPFFZXPBOA-GFCCVEGCSA-N 265.316 3.236 0 50 CGAA Cc1n[nH]c(C)c1CCN1CC[C@@H](c2ccc(F)cc2)C1 299764880 VEJNYXFZUKIKPU-OAHLLOKOSA-N 287.382 3.198 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)C2=CCCCC2)cc(C)n1 825261498 XUHLSWVUFFXAHC-ZDUSSCGKSA-N 258.365 3.317 0 50 CGAA Cc1cnnn1-c1ccc(NC2CC(C(F)F)C2)cc1 843425215 INERBYWUEHFMSV-UHFFFAOYSA-N 278.306 3.031 0 50 CGAA C[C@@H](N[C@@H]1CCCSC1)c1ccc(-n2ccnc2)cc1 132462469 OMKRJLMSBYDOJH-UKRRQHHQSA-N 287.432 3.419 0 50 CGAA COc1cc(C(=O)O)cc(-c2cc(F)cc(F)c2)c1 65350398 ZWSJZDJCJQRNJV-UHFFFAOYSA-N 264.227 3.339 0 50 CGAA in-vitro Cc1cccc2c1CCN2C(=O)[C@@H]1CC[C@H]2CCCC[C@H]2N1 1579778745 AGFBKEBMIWPNKV-OIISXLGYSA-N 298.430 3.195 0 50 CGAA Cc1ccc(C(=O)N(C)C[C@@H](C)c2ccccc2)cc1N 170677600 ZNYQOERETXAJOU-CQSZACIVSA-N 282.387 3.453 0 50 CGAA CCc1cc(N2CCS[C@H](c3ccccc3)C2)ncn1 676879300 PRGRYGMIFUISMQ-HNNXBMFYSA-N 285.416 3.334 0 50 CGAA Cc1cc(Nc2cnn(C3CCCC3)c2C)nc(C)n1 195309444 JZDYNUGLVOSSPO-UHFFFAOYSA-N 271.368 3.457 0 50 CGAA CNC[C@H](CCOc1ccccc1)c1ccccc1 88097183 HVFFIBJHEBOVNW-INIZCTEOSA-N 255.361 3.459 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccccc2)cc1 295634 CPICQDAXAGSODF-LBPRGKRZSA-N 255.317 3.186 0 50 CGAA COc1cccc([C@H]2CCN(Cc3ccco3)C2)c1OC 1506421311 FGJAYVXPKFSRNT-ZDUSSCGKSA-N 287.359 3.286 0 50 CGAA CC(C)(C)C1CCC(C(=O)NC[C@H]2CCCO2)CC1 1458791 WXGBVAIVXDYKJY-JXQTWKCFSA-N 267.413 3.134 0 50 CGAA CNCCCOc1cccc(Oc2ccccc2)c1 2845316 YQLVICLGJVPGCZ-UHFFFAOYSA-N 257.333 3.467 0 50 CGAA Cc1cnnc(-c2cnc3cccc(F)c3c2)c1C 1875247341 SVPNQTPJORXSBT-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA CC(C)(C)c1csc([C@@H]2CCCCN2CC(=O)O)n1 363126108 BOZKBOZKKAUQSH-JTQLQIEISA-N 282.409 3.052 0 50 CGAA COc1nc(NCc2ccc3c(c2)CCCC3)ncc1F 1772701523 QTSFFEOCWWOASH-UHFFFAOYSA-N 287.338 3.115 0 50 CGAA OCc1nc2ccc(-n3ccnc3[C@H]3CC=CCC3)cc2[nH]1 1772810681 OAUQWHJZGGHUOZ-LBPRGKRZSA-N 294.358 3.065 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2)cc1C 13971998 WCHSJZBMJATMOA-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA CC(C)c1ccccc1OCCCCN1CCOCC1 19770543 XWUXPDKGNTXKLF-UHFFFAOYSA-N 277.408 3.301 0 50 CGAA Cc1nc(-c2ccccc2)sc1[C@H](C)N(C)CC(=O)O 237612650 NWZPSMKCEZMPEC-NSHDSACASA-N 290.388 3.196 0 50 CGAA CC[C@@H]1CC[C@@H](C)N(C(=O)c2cc(C=O)ccc2OC)C1 869276256 NKRYNUQPBDJBOO-CHWSQXEVSA-N 289.375 3.158 0 50 CGAA Oc1ccc2c(c1)CCN(Cc1cc(C3CCC3)on1)CC2 1875286305 OGGGBDCWIHHHFQ-UHFFFAOYSA-N 298.386 3.249 0 50 CGAA Cc1sc(-c2ccc(C(C)C)cc2)cc1S(N)(=O)=O 1875354500 YDVFVSFWJSGPKF-UHFFFAOYSA-N 295.429 3.494 0 50 CGAA Clc1cnccc1CN(Cc1cccnc1)C1CC1 180746875 OUPDPYRSGDXVJD-UHFFFAOYSA-N 273.767 3.295 0 50 CGAA O[C@H]1C[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)C[C@@H]2C1 1800411075 DRRGZTXENVODNT-YABSGUDNSA-N 286.202 3.196 0 50 CGAA Cc1c(-c2ccc3c(c2)COCCN3C)c[nH]c2nccc1-2 2325777959 SHEOFBJMMMYXJE-UHFFFAOYSA-N 293.370 3.456 0 50 CGAA Cc1ccccc1[C@@H](C)NC1=NC[C@@H]2CC[C@H](C)CN12 2325864632 UOBJFKDTGJRHFG-CFVMTHIKSA-N 271.408 3.116 0 50 CGAA CCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1 29858 XJNDIWGMIUAVOY-UHFFFAOYSA-N 275.373 3.191 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 312563 DVWXDNPHGFQSFV-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1c1ccccc1F 4033419 ZVDSZFVFPVPBJL-LLVKDONJSA-N 295.317 3.223 0 50 CGAA CCCCS(=O)(=O)Nc1cccc(C(F)(F)F)c1 6706678 RUBQZTIIRQHYOE-UHFFFAOYSA-N 281.299 3.247 0 50 CGAA COc1cccc(C(=O)N[C@@H](C)COc2ccccc2C)c1 55694818 BNCHSKVILUZYKG-AWEZNQCLSA-N 299.370 3.201 0 50 CGAA Cc1ccc(C)c([C@@H]2SCC(=O)Nc3[nH]nc(C)c32)c1 20898775 RTOHENPGGSVXFM-AWEZNQCLSA-N 287.388 3.110 0 50 CGAA CCOc1ccc(-c2cc(=O)c3cc(N)ccc3o2)cc1 23808637 LOFJYAYJWLVBBC-UHFFFAOYSA-N 281.311 3.441 0 50 CGAA CCOC(=O)c1cc(C(F)(F)F)cnc1Br 309156447 FOWPFZJLXKCTHM-UHFFFAOYSA-N 298.058 3.040 0 50 CGAA Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](c3ccccc3)C2)o1 140010776 IWLOEMRFZJNOMD-CJNGLKHVSA-N 285.343 3.190 0 50 CGAA Cc1cc(Cl)cc(C)c1NC(=O)NCCC1(O)CCC1 252508639 XQDMDPYCJWXWKN-UHFFFAOYSA-N 296.798 3.383 0 50 CGAA Cc1cccc(C[C@H](C)n2cnc3c(F)cccc3c2=O)n1 32581828 XTOHDZUPMOHAPW-LBPRGKRZSA-N 297.333 3.043 0 50 CGAA CC(C)CCOC(=O)NC(C(F)(F)F)C(F)(F)F 2478859 GBTKTNXJXXTAAU-UHFFFAOYSA-N 281.196 3.252 0 50 CGAA biogenic Cc1nccn1CC[C@@H]1CCCCN1Cc1ccncc1 77453085 GUSHDGIGDWDXQM-KRWDZBQOSA-N 284.407 3.031 0 50 CGAA Cc1cc(N2CC[C@@H](O)c3ccccc3C2)nc(C2CC2)n1 359909952 ZJJOPNTUTNYEAY-MRXNPFEDSA-N 295.386 3.106 0 50 CGAA COc1cccc(-c2nc3ccccn3c2/C=C/C(=O)O)c1 34792236 QBDQZLDUTLCWSZ-CMDGGOBGSA-N 294.310 3.108 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1Cc1ccc(F)c(F)c1 71749254 FDZJKMZZPMTQNV-MRXNPFEDSA-N 295.329 3.027 0 50 CGAA CCc1nn(C)c(Cl)c1CN(C)[C@H](C)c1ccncc1 215336314 VKIBPTMYSCQQMO-LLVKDONJSA-N 292.814 3.224 0 50 CGAA Cc1coc(C)c1C(=O)N1CCC[C@@H]1c1cccnc1 334374558 CZLRYZYVMGJTRB-CQSZACIVSA-N 270.332 3.269 0 50 CGAA CC[C@@]1(C)CN(C(=O)Nc2ccnc(C)c2Cl)CCO1 225508860 HFJBOELJTHNYRM-AWEZNQCLSA-N 297.786 3.076 0 50 CGAA C[C@H](Cc1cnccn1)N(C)Cc1c(F)cccc1Cl 97654116 MTEQQFSHDURGOI-LLVKDONJSA-N 293.773 3.332 0 50 CGAA CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1C 91691905 HJWBBBADPXPUPA-UHFFFAOYSA-N 265.696 3.480 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2cscn2)C1 91409985 CYSHCMMPULRTBM-OAHLLOKOSA-N 280.437 3.074 0 50 CGAA Cc1nc(C)c(C)c(CC[C@@H]2COc3ccccc3O2)n1 244764025 OZZUVAHKNGRHEQ-CQSZACIVSA-N 284.359 3.174 0 50 CGAA CC(C)Cn1cncc1CN(C)CCc1ccccc1 244718839 LRUGRPVDUKDDRH-UHFFFAOYSA-N 271.408 3.214 0 50 CGAA O=C(CCCCCn1cccc1)Nc1cccnc1 604419369 YCSAZLHENAZCDL-UHFFFAOYSA-N 257.337 3.082 0 50 CGAA CCCc1nc(CN[C@H](C)Cn2ccnc2CC)cs1 534644179 OETDGNJGLKWDBK-GFCCVEGCSA-N 292.452 3.033 0 50 CGAA Fc1ccc([C@H]2CCN(C3CSCCSC3)C2)cc1 670455931 WWCCNPWBNCFTKM-ZDUSSCGKSA-N 297.464 3.464 0 50 CGAA CC(C)n1cnnc1[C@H](C)Nc1nc(-c2ccccc2)no1 952965053 PWXWXOYFAMNLLI-NSHDSACASA-N 298.350 3.082 0 50 CGAA C[C@H](CC(=O)Nc1ccc2scnc2c1)n1cccn1 952967079 ZCHPCUCJIBDNNN-SNVBAGLBSA-N 286.360 3.083 0 50 CGAA O=C(Nc1ccc(F)nc1)N1CC2(CCCCC2)C1 274047825 RXLIBLIGOBBLDW-UHFFFAOYSA-N 263.316 3.019 0 50 CGAA C[C@@H](O)CC(C)(C)CN[C@@H]1CCCc2occc21 170088917 HISUJKSCOSGBHZ-DGCLKSJQSA-N 251.370 3.044 0 50 CGAA CCO[C@@H](C)c1ccc(-c2nnc3ccccn23)cc1 1506415411 BNJPKBYSKJFJTN-LBPRGKRZSA-N 267.332 3.494 0 50 CGAA FC1(F)CCC(n2ccnc2-c2ncc[nH]2)CC1 1875246288 KFYUVNKHJWYWOK-UHFFFAOYSA-N 252.268 3.024 0 50 CGAA CC1(C)C[N@]2[C@@H](c3ccc(Br)cc3)[N@]2C1 1857666939 CPYXGOFANCHCCU-UWEBFBLFSA-N 267.170 3.020 0 50 CGAA Cc1oc(C(=O)O)cc1CSc1ccccc1C(=O)O 5060117 JIYXYBYCBYRWDP-UHFFFAOYSA-N 292.312 3.277 0 50 CGAA Cc1cccc(OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1 5061190 ADJSWYVJBKVERM-UHFFFAOYSA-N 299.414 3.459 0 50 CGAA Cc1ccc(NC(=O)COc2cc(C)ccc2C)nc1 13745008 CLQJMDACUXFJHF-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA CC[C@H](NS(=O)(=O)c1ccccc1)c1ccc(C)cc1 14219640 HDPBGBDXTDHNRV-INIZCTEOSA-N 289.400 3.425 0 50 CGAA CCc1c(C(=O)NC2CCN(C(C)C)CC2)csc1C 16605357 NVUUSIHIMSXXMD-UHFFFAOYSA-N 294.464 3.222 0 50 CGAA COCCn1c(-c2ccc(OC)cc2)nc2ccccc21 17353668 AJMBTHJIFVTTJS-UHFFFAOYSA-N 282.343 3.358 0 50 CGAA Cc1cc(CC(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)cc(C)n1 1857668252 ACQNFAFDXFFQEX-BBWFWOEESA-N 286.419 3.183 0 50 CGAA O=C(Nc1c(F)cccc1NC1CC1)[C@@H]1[C@H]2CCC[C@H]21 247589410 MKGCBLWBXPDSPN-YABSGUDNSA-N 274.339 3.385 0 50 CGAA N[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2c2ccccc2Cl)C1 227794346 PCDWLXFOBVIDMN-YWPYICTPSA-N 292.810 3.131 0 50 CGAA C[C@H]1CN(C(=O)c2ccccc2-n2cccn2)CC(C)(C)C1 344991489 LCNRKYGWWVGZJX-CQSZACIVSA-N 297.402 3.381 0 50 CGAA CCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1 266314074 FOZZCLUURSOADE-UHFFFAOYSA-N 296.798 3.417 0 50 CGAA Nc1c(C(=O)Nc2ccccc2)sc2ncccc12 8788335 NGHRVKWPFDTNJY-UHFFFAOYSA-N 269.329 3.131 0 50 CGAA C[C@H]1CC(C)(C)CC[C@@H]1NCc1noc2c1COCC2 928995251 MLTOBKZDIWWJKY-AAEUAGOBSA-N 278.396 3.052 0 50 CGAA c1ccc(-c2nn[nH]c2-c2noc(C3CC4(CC4)C3)n2)cc1 1775985713 ZIPICIGCWRAJPW-UHFFFAOYSA-N 293.330 3.179 0 50 CGAA Cc1nc(NCc2snnc2C(C)C)cc(C(C)C)n1 65386418 ULNQTKYWHRLUAT-UHFFFAOYSA-N 291.424 3.495 0 50 CGAA CCCn1ccc(CNCc2noc3c2CCCC3)c1 342316085 PHWQSPQWTPTCKK-UHFFFAOYSA-N 273.380 3.055 0 50 CGAA COc1cccc(OCCn2cnc3ccccc32)c1 4335223 LWYBSHCAFHHJPZ-UHFFFAOYSA-N 268.316 3.124 0 50 CGAA CCOc1ccccc1OC(=O)c1ccc(OC)cc1 149105 HBVSSNKOQQGBEZ-UHFFFAOYSA-N 272.300 3.313 0 50 CGAA Brc1ccc(-c2nc(-c3ccccn3)no2)o1 204100 MWRCJQDUIXMGTI-UHFFFAOYSA-N 292.092 3.154 0 50 CGAA Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1 233368 RHYRBJPJWNQOPR-UHFFFAOYSA-N 287.750 3.351 0 50 CGAA CC(C)c1ccc(OCC(=O)Nc2ccncc2)cc1 303211 PDPFAKWKYVVSRQ-UHFFFAOYSA-N 270.332 3.223 0 50 CGAA Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1C 271060 FCEPCSYWHDFZMG-UHFFFAOYSA-N 251.285 3.104 0 50 CGAA CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(C)=O)c12 525842 GBKJMLHHGHBNKW-GFCCVEGCSA-N 288.343 3.410 0 50 CGAA biogenic O=C([C@@H]1CCCO1)N(Cc1ccccc1)c1ccccc1 1055055 UAANFIVRQZHKJU-KRWDZBQOSA-N 281.355 3.399 0 50 CGAA CN(C)CC[C@@](O)(c1ccccc1)c1c[nH]c2ccccc12 1852534 LZAVFMHBBSGJAL-LJQANCHMSA-N 294.398 3.356 0 50 CGAA O=C(NCc1cccs1)[C@@H]1C[C@H]1c1ccccc1 2748524 RLZCOTCJFPRKKJ-UONOGXRCSA-N 257.358 3.168 0 50 CGAA CCCCNCCOCCOc1cc(C)ccc1Cl 2981015 CDDMIYDQUDYYPN-UHFFFAOYSA-N 285.815 3.434 0 50 CGAA CCOC(=O)C[C@H](N)c1cccc(OCc2ccccc2)c1 3678292 TVWKLNXMDCBTOL-KRWDZBQOSA-N 299.370 3.219 0 50 CGAA Ic1cccc([C@H]2CCCCN2)c1 3734451 PYJGNOJFRGJSEX-LLVKDONJSA-N 287.144 3.106 0 50 CGAA CCCSc1nsc(SCCC)c1C(N)=O 4264629 SNFOBQQAYKYOQZ-UHFFFAOYSA-N 276.452 3.246 0 50 CGAA aggregator COc1cc(-c2noc(C(C)(C)C)n2)cc(OC)c1OC 4810858 PQUUMTNPODCJAM-UHFFFAOYSA-N 292.335 3.060 0 50 CGAA Cc1nc(N2C[C@@H](O)C[C@H]2C2CCCCC2)sc1C 225415931 WJWFCJORNZAXBJ-KBPBESRZSA-N 280.437 3.280 0 50 CGAA COc1ccc(NC(=O)c2ccc(C)s2)cc1OC 9256826 MOHCBKVYCJWYAW-UHFFFAOYSA-N 277.345 3.326 0 50 CGAA COc1ccc(C(=O)CC(=O)c2ccccc2)cc1 100084060 CWWFKNYDPAANEP-UHFFFAOYSA-N 254.285 3.151 0 50 CGAA Cc1ccccc1NC(=O)CCc1nc(-c2ccco2)no1 21524036 STHDBZQBUNRRED-UHFFFAOYSA-N 297.314 3.209 0 50 CGAA CC[C@H](CN(C)CCc1cnccn1)c1ccccc1 253419958 SZBJTBCPVQLLCH-OAHLLOKOSA-N 269.392 3.145 0 50 CGAA CCOc1ccc(-c2ccnc(C(C)C)n2)cc1C(=O)O 71614691 ZEKWAXIFAADGSH-UHFFFAOYSA-N 286.331 3.364 0 50 CGAA Cc1cnc(C)c(N(C)Cc2csc(C(C)C)n2)n1 77455857 IDLBFHUKLLUKSE-UHFFFAOYSA-N 276.409 3.310 0 50 CGAA COc1ccc(CC(=O)N[C@@H](C)c2ccccc2)cc1C 72437242 KHSTXMQGWCKMTC-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA CSCCCNC(=O)N(Cc1ccco1)CC(C)C 426477139 AMUOMEWNLFSPSA-UHFFFAOYSA-N 284.425 3.200 0 50 CGAA Cc1ccnc(NCCCN2CCCc3ccccc32)n1 95361903 PSJYTTIVILBEDG-UHFFFAOYSA-N 282.391 3.040 0 50 CGAA Cc1csc(-c2cc[n+](Cc3ccccc3)cc2)n1 95918140 LPTYKPAGMKDDNZ-UHFFFAOYSA-N 267.377 3.454 0 50 CGAA COc1nc2ccccc2cc1-c1cccc([C@H](C)O)n1 96137342 INPIMHHBHVAKPE-NSHDSACASA-N 280.327 3.359 0 50 CGAA CC(C)Cn1cc(C(=O)Nc2ccc3c(c2)CCC3)cn1 180511545 WALFRKYNJBKNNN-UHFFFAOYSA-N 283.375 3.280 0 50 CGAA c1cc(OCC2CCCCC2)cc(-n2cncn2)c1 180816443 INLDIDXOYKYJKD-UHFFFAOYSA-N 257.337 3.226 0 50 CGAA C[C@H]1c2cc(F)ccc2CCN1Cc1cscn1 244608516 FEARGIFSHRQWCR-JTQLQIEISA-N 262.353 3.402 0 50 CGAA Cc1ccccc1[C@H](C)Cc1nc(-c2nccn2C)no1 273895463 LUJMGJOLIYCGCP-GFCCVEGCSA-N 282.347 3.125 0 50 CGAA CC(C)c1noc([C@@H](C)N2CCC([C@@H]3CCCO3)CC2)n1 189243756 ONXNKBPACLAUFP-OCCSQVGLSA-N 293.411 3.145 0 50 CGAA COc1cccc2c1CC[C@@H](N[C@@H](C)c1ccccn1)C2 192437640 OXEBCWBMUFCTCG-DZGCQCFKSA-N 282.387 3.298 0 50 CGAA Cc1sc2cnc(Cl)nc2c1Br 1083814325 APNWPSRCICHORT-UHFFFAOYSA-N 263.547 3.416 0 50 CGAA CCc1ccc(OCCOCCN2CCC(C)CC2)cc1 5954389 RGGSRZOEVPRHEO-UHFFFAOYSA-N 291.435 3.376 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(F)ccc1F 13326756 ZTSULUWIITZLSO-UHFFFAOYSA-N 266.247 3.076 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1C 19942944 AVAVZMNNJXLMMU-VXGBXAGGSA-N 295.448 3.278 0 50 CGAA COC(=O)c1c(N)sc2c1CC[C@@H](C(C)(C)C)C2 35848 BYFPSGIBNPFZOY-MRVPVSSYSA-N 267.394 3.268 0 50 CGAA in-vitro O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2Cc1cccc(C(F)(F)F)c1 115953359 UQWZWFHQDFLMBI-JHJVBQTASA-N 299.292 3.143 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O 4724920 YFVRICTZIFANOE-VHSXEESVSA-N 299.729 3.309 0 50 CGAA CC(C)[C@H]1CCN1C(=O)NCc1cc(-c2ccccc2)on1 553325117 AMSSDEFTPNZUJZ-OAHLLOKOSA-N 299.374 3.282 0 50 CGAA O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccncc1F 132228746 LHQXQMCWIBLWAZ-UHFFFAOYSA-N 298.239 3.421 0 50 CGAA C[C@H]1CCN(CCCCC(=O)O)[C@H]1c1cccc(F)c1 248376154 ZTRXFXUHUCONOV-BLLLJJGKSA-N 279.355 3.464 0 50 CGAA Cc1cc(C(=O)N2CC[C@@H](C(=O)O)c3ccccc32)oc1C 669434800 YSHISWINDHZELR-CYBMUJFWSA-N 299.326 3.115 0 50 CGAA c1cc(NCc2cn(C3CC3)cn2)cc(-c2cc[nH]n2)c1 902678023 WTSSEAVMLDTKII-UHFFFAOYSA-N 279.347 3.220 0 50 CGAA c1ccc2c(OC[C@H]3C[N@]3CC3CC3)cccc2c1 1875379910 ZKGGTURFKXSGAT-QAPCUYQASA-N 253.345 3.313 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1ccccc1-c1ccccc1 54260 KQNKFMNEYCXAEL-HNNXBMFYSA-N 281.355 3.262 0 50 CGAA Cc1c(Br)cc(C(=O)O)cc1C(F)(F)F 1857783624 FUKITJMBFMUDGQ-UHFFFAOYSA-N 283.043 3.475 0 50 CGAA CC(C)(c1ccc(O)c(C=O)c1)c1ccc(O)c(C=O)c1 337947 NDPHRUYQTSIYDL-UHFFFAOYSA-N 284.311 3.049 0 50 CGAA COC(=O)/C(=C\c1ccc(OC)cc1)c1ccc(O)cc1 330180 AKGYUNYLTYBMBE-WJDWOHSUSA-N 284.311 3.114 0 50 CGAA O=C(NCCC1Cc2ccccc2C1)NC[C@@H]1[C@H]2CCC[C@H]21 2325879932 MOMIMYXKMPLQKV-PIIMJCKOSA-N 298.430 3.137 0 50 CGAA CCO[P@](=O)(c1ccccc1)[C@@H](O)c1ccccc1 196695 ZSXYYFGHGVAOPG-DNVCBOLYSA-N 276.272 3.318 0 50 CGAA COc1ccccc1NC(=O)[C@H](C)Oc1ccc(C)cc1 364523 KHRLUQKWYOOOKC-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA COc1ccc([C@@H]2CC(c3ccc(C)o3)=NN2C(C)=O)cc1 449370 NCQACZRYQIHARN-INIZCTEOSA-N 298.342 3.294 0 50 CGAA Cc1cc(OCC(=O)Nc2ccccn2)ccc1Cl 455336 FUMJCADHPUSKAJ-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA Cc1ccc(N(Cc2cccc(C)c2)S(C)(=O)=O)cc1 581184 LVVWOWTVIZYVHK-UHFFFAOYSA-N 289.400 3.270 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2C=O)cc1C 609586 RKAYNGWFXVOJSL-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O 2591198 DDBGVQHDFCGXGM-UHFFFAOYSA-N 278.691 3.013 0 50 CGAA biogenic,in-vitro Cc1cccnc1Nc1cccc(N2CCN(C)C2=O)c1 2356162327 HQSNEYUKLAMDJW-UHFFFAOYSA-N 282.347 3.005 0 50 CGAA CCOc1cc(CNCC(C)C)c(Cl)cc1OC 4840486 KUCCWNGZSHZPFJ-UHFFFAOYSA-N 271.788 3.493 0 50 CGAA O=C(Nc1cccc(N2CCCC2)c1)C(F)(F)C(F)F 4865875 RBVBNIQRKIZVTK-UHFFFAOYSA-N 290.260 3.126 0 50 CGAA CSc1cccc(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)c1 9997133 MLRMXHDSZBUODE-STQMWFEESA-N 292.448 3.325 0 50 CGAA Cn1cc(CN2CCC[C@@H]2c2cccnc2)c(C(F)F)n1 346984612 OPCCHRVIXJDSAF-CYBMUJFWSA-N 292.333 3.090 0 50 CGAA Cc1ccsc1CN(C[C@H]1CCOC1)C1CC1 65376415 UDJCYHXCRIPPHN-GFCCVEGCSA-N 251.395 3.057 0 50 CGAA Cc1c(C(=O)O)sc2ncnc(NC3CCCC3)c12 21715883 JCFZYNHYJKEIMG-UHFFFAOYSA-N 277.349 3.052 0 50 CGAA COC(=O)[C@@H](C)c1ncc(C(F)(F)F)cc1Cl 1396641 XLGGAFAZAXXXIU-YFKPBYRVSA-N 267.634 3.030 0 50 CGAA COc1c(Br)cc(C=O)cc1Br 1410683 CAGHJINSPMGDKT-UHFFFAOYSA-N 293.942 3.033 0 50 CGAA biogenic,in-vitro CNCC[C@@H](Oc1ccccc1OC)c1ccccc1 1849597 ITJNARMNRKSWTA-OAHLLOKOSA-N 271.360 3.425 0 50 CGAA biogenic,in-man CCOC(=O)c1cccc(NC(=O)c2csc(C)c2)c1 2735720 ZWWXKJIQASAOEN-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA CCOc1ccc(-c2cccnc2C(=O)O)cc1OCC 231800556 RCQDVLICOQNTET-UHFFFAOYSA-N 287.315 3.244 0 50 CGAA Cc1noc(C)c1C(=O)N1CCC[C@H]1c1ccccc1F 35476346 JDJOAVUTADZTJD-AWEZNQCLSA-N 288.322 3.408 0 50 CGAA C[C@@H](Nc1cnc2ccccc2n1)c1cncc(F)c1 359088945 BJHDDIFADFXEIX-SNVBAGLBSA-N 268.295 3.337 0 50 CGAA Cc1cc2cc(C(=O)N3CCC[C@@]34CCOC4)oc2cc1C 375968023 HIDAZCCRLGVGCP-SFHVURJKSA-N 299.370 3.445 0 50 CGAA CC[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1 35670722 FHPBKFHUOZCBQK-OAHLLOKOSA-N 283.327 3.266 0 50 CGAA O=C(NCc1ccc(Br)cc1)c1ccsc1 12274760 WDUKFEOYMDZXHP-UHFFFAOYSA-N 296.189 3.441 0 50 CGAA C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)c1ncncc1Cl 177717351 YMRCBOPZENPYBI-KOLCDFICSA-N 281.787 3.075 0 50 CGAA CCCCn1ccnc1C1CCN(C(=O)CCC)CC1 91985609 MSDZCFPXSADRCP-UHFFFAOYSA-N 277.412 3.189 0 50 CGAA Cc1cc(-c2ccc(F)cc2Cl)cnc1-n1cnnc1 96137977 SVMFNBDTXGBGNZ-UHFFFAOYSA-N 288.713 3.430 0 50 CGAA CCCCc1nnc(NCc2ccc(-n3ccnc3)cc2)o1 181947959 YHTALJTZISIJIU-UHFFFAOYSA-N 297.362 3.210 0 50 CGAA COC(=O)Cc1cc(OC(F)F)c(Cl)cc1Cl 263623971 MGRKVOSWALCCMH-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA CN(C)C[C@H](Cc1ccccc1)C(=O)c1ccccc1 96027103 GWKUOJPCBVXLJQ-KRWDZBQOSA-N 267.372 3.290 0 50 CGAA CSC(C)(C)C[C@@H](C)NCc1ccnc(C)c1 824870965 BQXLZQWPFSXNQS-GFCCVEGCSA-N 252.427 3.400 0 50 CGAA CN(CC[C@@H]1CCOC1)Cc1cc(-c2ccccc2)on1 670447993 XYGBXIWFIAEZEN-CQSZACIVSA-N 286.375 3.200 0 50 CGAA CC(C)(C)CC(=O)N1C[C@H](CC(=O)O)c2ccccc21 133366626 AQFQUKVNRUGTIE-NSHDSACASA-N 275.348 3.028 0 50 CGAA O=C1CCCN1c1ccc(Cl)cc1Br 65337169 LHDRAGZVVAMPCS-UHFFFAOYSA-N 274.545 3.229 0 50 CGAA in-vitro CC(C)Nc1cccc(F)c1I 300765262 QQHSMMROWCLAPL-UHFFFAOYSA-N 279.096 3.251 0 50 CGAA CCO[C@H]1C[C@@H](N(C)C(=O)NC2CCCC2)C12CCCC2 170637374 GLOTWGKYFYLAEU-CABCVRRESA-N 294.439 3.308 0 50 CGAA C[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)o2)CCC1=O 170601713 WXRDXENJWYWTPN-GFCCVEGCSA-N 299.326 3.123 0 50 CGAA CN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1O 72115611 JVALJLIHLSJDCM-CHWSQXEVSA-N 282.771 3.107 0 50 CGAA CCn1ncnc1CN1CCC[C@H]1c1cc(C)ccc1C 193397462 MLPZOIQZKJTSBS-INIZCTEOSA-N 284.407 3.252 0 50 CGAA CCOC(C)(C)C(=O)Nc1nc2c(F)cccc2s1 1529197437 QJYXPWDVZITJEB-UHFFFAOYSA-N 282.340 3.189 0 50 CGAA Cc1scnc1[C@H](C)n1ccnc1-c1cncs1 1875240353 BAIXSCNMVAAGFU-QMMMGPOBSA-N 276.390 3.381 0 50 CGAA CCc1cc(-c2cc(Cl)c(O)cc2C)nc(N(C)C)n1 1772706037 PYHKKOQPTILMGC-UHFFFAOYSA-N 291.782 3.439 0 50 CGAA C[C@H]1CN(C(=O)c2cc(Cl)cc(Cl)c2)C[C@@H](C)O1 13327352 XHRVIEPSGAGYKY-DTORHVGOSA-N 288.174 3.243 0 50 CGAA CC[C@H](NC(=O)[C@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 13330729 WJZKOCZHKJTMRM-PLENUKSMSA-N 291.435 3.277 0 50 CGAA CC[C@@H](NC(=O)c1ccc(CN(C)C)cc1)c1ccncc1 19594975 XXZTURWMDMNVQX-QGZVFWFLSA-N 297.402 3.024 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 267105865 XEYQYLXTHZUXME-UHFFFAOYSA-N 294.376 3.216 0 50 CGAA C[C@@H](CN(C)C[C@@H](O)c1ccccc1)c1ccccc1 23279869 ZKISNMZYDPWJGZ-MAUKXSAKSA-N 269.388 3.456 0 50 CGAA Cc1nonc1CN[C@@H]1CCCOc2c(Cl)cccc21 872136697 OLOJOKIPFUPCNG-GFCCVEGCSA-N 293.754 3.035 0 50 CGAA CC1(CNC(=O)c2cc3ccccc3s2)CCNCC1 129021072 PCPCEJGZQDAXES-UHFFFAOYSA-N 288.416 3.021 0 50 CGAA CCOC1CC(CC(=O)Nc2nc(CC(C)C)co2)C1 894438509 GIJAEYKVKUUCTP-UHFFFAOYSA-N 280.368 3.017 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)CC12CCC2 1775956735 PIMJDEWYDQFGII-LLVKDONJSA-N 283.368 3.031 0 50 CGAA O=C(c1csc(-c2cccs2)n1)N1CCSCC1 48600445 DAFQYVQXWZGICU-UHFFFAOYSA-N 296.442 3.061 0 50 CGAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@]1(C)CO 546809231 CIFZOFMIRGREED-HNNXBMFYSA-N 292.404 3.058 0 50 CGAA c1sc2c(c1CNc1nnc(C3CC3)o1)CCCC2 95371746 IHJYVYZRSWGRPR-UHFFFAOYSA-N 275.377 3.499 0 50 CGAA CC1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 127560 QUDVPCKPGHORAB-GOSISDBHSA-N 299.414 3.311 0 50 CGAA O=C(O)c1ccc(-c2cn([C@H]3CCC(F)(F)C3)nn2)s1 2325796277 GAJYQPJTCAHLIH-ZETCQYMHSA-N 299.302 3.065 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@@H]2COc3ccccc3O2)c1 130506 FQOFYBPLTZUEJC-INIZCTEOSA-N 283.327 3.082 0 50 CGAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(C)=O)cc1 182734 ZPDSCMQRJLPXDN-GOSISDBHSA-N 294.354 3.393 0 50 CGAA CCn1cc(CNC(=O)Nc2cccc(Cl)c2)c(C)n1 474390 LOXGEUUAPQIHMH-UHFFFAOYSA-N 292.770 3.187 0 50 CGAA CC[C@H](C)c1ccc(NC(=O)CCCC(=O)O)cc1 475978 UJTOUSMOYQAMRJ-NSHDSACASA-N 263.337 3.394 0 50 CGAA COc1ccc(C=O)cc1OC(=O)c1cccc(Cl)c1 566019 VYXSDQOZKRMJBB-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA CC(C)(C)c1ccc(C(=O)Nc2cnccn2)cc1 1054995 WLGREDWSSSRFCV-UHFFFAOYSA-N 255.321 3.026 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2C)n1 1065114 UZRHAMPROKTWLS-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA O=C(c1ccc2c(c1)OCCO2)N1CCCc2ccccc21 1459098 AYMNSVPJWFEDPF-UHFFFAOYSA-N 295.338 3.051 0 50 CGAA CCc1ccnc(Nc2cc(OC)cc(OC)c2)c1 2356165665 FHZYOSFKWOYKTE-UHFFFAOYSA-N 258.321 3.405 0 50 CGAA OCc1nc(-c2ccc(Cl)cc2)n2ccccc12 3947252 SKJZUUMHUKXZRL-UHFFFAOYSA-N 258.708 3.147 0 50 CGAA CC1=C(C)C[C@@H](C(=O)N2CCc3ccccc32)[C@@H](C(=O)O)C1 6727095 SVDDKGYGEIVFJW-CABCVRRESA-N 299.370 3.023 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)NCc1ccccc1C 8041671 UFRMNVNMRVLRRN-CQSZACIVSA-N 299.370 3.087 0 50 CGAA CO[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)C1 245915688 KWDRWXXKNWAUTI-ILXRZTDVSA-N 293.794 3.081 0 50 CGAA COc1ccc(Cc2nncn2[C@H](C)c2ccccc2)cc1 67605653 WUPVNHWTVWHCHO-CQSZACIVSA-N 293.370 3.487 0 50 CGAA Cc1ccc(OCCNC(=O)c2cccs2)cc1C 72115982 WJCYJEKVFWZNNL-UHFFFAOYSA-N 275.373 3.174 0 50 CGAA CCN1CCCC[C@H]1CNc1nc(C)cc(C2CCC2)n1 71765329 ZNYABKCLIVVSEB-HNNXBMFYSA-N 288.439 3.339 0 50 CGAA CCN(C)c1cc(-c2ccccc2)nc2cc(C)nn12 72429269 YTIXSHQHSYWTFM-UHFFFAOYSA-N 266.348 3.161 0 50 CGAA O=C(Nc1ccccn1)N1CCC[C@H](Nc2ccccc2)C1 131815334 MLYIXEAZJYVWKC-HNNXBMFYSA-N 296.374 3.190 0 50 CGAA Cc1cc(C2CCC2)nc(-c2ccccc2CO)n1 71750919 QZOZLFPXIOZLNM-UHFFFAOYSA-N 254.333 3.212 0 50 CGAA OCC1(CN[C@@H]2CCC23CCC3)CC(c2ccccc2)C1 337465576 LVZRMVLNXLBRQB-LXPRWKDFSA-N 285.431 3.465 0 50 CGAA CC1=C(c2ccco2)CN(CCO[C@H]2CCCCO2)CC1 374540314 WWHHUCVOJOIKOK-KRWDZBQOSA-N 291.391 3.302 0 50 CGAA Cc1ccc([C@@H]2CSCCN2C[C@@H]2CCOC2)cc1 334449805 QTRPCMJRZDMVFC-HOCLYGCPSA-N 277.433 3.121 0 50 CGAA C[C@H](NC(=O)N1CCCC1)c1ccc2[nH]ccc2c1 426651338 NJUMUBVGTSYJTR-NSHDSACASA-N 257.337 3.034 0 50 CGAA Cc1cncc(-c2cccc3c(C(N)=O)cccc23)c1 96162111 BNUVASBLUJDUTI-UHFFFAOYSA-N 262.312 3.309 0 50 CGAA Cc1cc(C)c(NC(=O)N2CC(c3cccnc3)C2)c(C)n1 95509731 GCNVWYOCPYOPBH-UHFFFAOYSA-N 296.374 3.033 0 50 CGAA CC[C@@]1(C(=O)O)CCCN(Cc2ccc3[nH]ccc3c2)C1 91713923 PMUBYHDKAMHJCZ-QGZVFWFLSA-N 286.375 3.245 0 50 CGAA FC(F)(F)Oc1cc2cn[nH]c2cc1Br 95628586 XWGFFCNWBMBDHZ-UHFFFAOYSA-N 281.031 3.224 0 50 CGAA CC1(C)C[C@@H]1C(=O)N(CCCO)Cc1ccccc1Cl 828753670 RFAXOQRYILJTGZ-CYBMUJFWSA-N 295.810 3.097 0 50 CGAA Cc1csc2c(=O)n(CCCC[C@H]3CCCO3)cnc12 584887152 OGANORJNFDETSG-LBPRGKRZSA-N 292.404 3.116 0 50 CGAA OC[C@@H]1CCCO[C@H]1c1ccc(F)c(C(F)(F)F)c1 166775087 RGUIJYBLICISDK-CABZTGNLSA-N 278.245 3.305 0 50 CGAA CC[C@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 193219722 WIVWKBZDKSJFTK-LBPRGKRZSA-N 294.826 3.343 0 50 CGAA CCN(C(=O)N1CCC[C@H]1c1cccnc1)C(C)C 336018203 NLZPDPQEDAIXCJ-AWEZNQCLSA-N 261.369 3.069 0 50 CGAA CCOC(=O)C(=O)c1ccc(-c2ccccc2)cc1 5650497 JSNHSBCQHIQENB-UHFFFAOYSA-N 254.285 3.099 0 50 CGAA CC(C)c1ccc([C@H](C)NC(=O)[C@H]2CCCO2)cc1 12382943 XROJQAUWBULDQX-SWLSCSKDSA-N 261.365 3.166 0 50 CGAA COc1cccc(OCc2nc3ccc(OC)cc3[nH]2)c1 16903873 UYJOXQJCZAVKNI-UHFFFAOYSA-N 284.315 3.159 0 50 CGAA O=C1O[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2O1 17162120 ZCTOFPCNAIITEW-STONLHKKSA-N 264.280 3.181 0 50 CGAA COC(=O)c1c(N)sc2c1CC[C@H](c1ccccc1)C2 442790 BVXJDKFMMQTUGI-NSHDSACASA-N 287.384 3.389 0 50 CGAA in-vitro CCOC[C@H]1CCN(c2cc(Nc3ccccc3)ncn2)C1 663685660 ARGCVSGOBTZIJT-AWEZNQCLSA-N 298.390 3.083 0 50 CGAA COc1ccc(F)cc1C(=O)N1C[C@H]2CCC[C@@H](C2)C1 376076517 ALBCATKPHQSCJX-RYUDHWBXSA-N 277.339 3.097 0 50 CGAA CC(C)Oc1ccc(C(=O)O)cc1N[C@@H]1COC(C)(C)C1 901606367 CAJZDZHMNXGZCW-LBPRGKRZSA-N 293.363 3.151 0 50 CGAA O=C(NC[C@@H]1CC12CCC2)c1c[nH]nc1-c1ccccc1F 1875278727 YIWRRSLCFYTGIS-NSHDSACASA-N 299.349 3.136 0 50 CGAA CC1(C)C[C@@]1(NC(=O)NC[C@@H]1CC1(F)F)c1ccccc1 888102010 XJFRKQHHSSGMEC-SWLSCSKDSA-N 294.345 3.266 0 50 CGAA O=C(CCN1CCC(F)(F)C1)Nc1ccccc1Cl 345813040 DWKBLSJSTDJGDJ-UHFFFAOYSA-N 288.725 3.010 0 50 CGAA O=C(C1CCCCCC1)N1CCC[C@@H](c2ncc[nH]2)C1 77337831 NYVLAAJTTWSJAQ-CQSZACIVSA-N 275.396 3.086 0 50 CGAA O=C(NCCc1ccncc1)Nc1ccc(Cl)cc1 106291 UYHKBFKPGOODMU-UHFFFAOYSA-N 275.739 3.099 0 50 CGAA O=C(c1ccc(Cl)o1)N1CCCC[C@H]1C1CCOCC1 2325810645 VUUANBJEUOHPKB-LBPRGKRZSA-N 297.782 3.354 0 50 CGAA O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 146664 ABPNEUMCHOAVQP-UHFFFAOYSA-N 299.761 3.189 0 50 CGAA O=C1C[C@H](c2ccccc2)CN1Cc1ccccc1 177699 LHEMTKKZJUCLTK-INIZCTEOSA-N 251.329 3.203 0 50 CGAA COc1cc2c(cc1OC)C(=O)c1ccccc1CC2 396960 KSQIMFVSAZPMNT-UHFFFAOYSA-N 268.312 3.033 0 50 CGAA CC[n+]1c(SCC(=O)OC(C)C)sc2ccccc21 407634 FBELUBBVOOTQKV-UHFFFAOYSA-N 296.437 3.252 0 50 CGAA CC(C)Sc1nnc(NC(=O)C(C)(C)C)s1 4086574 KVECVHIDPRLQQQ-UHFFFAOYSA-N 259.400 3.023 0 50 CGAA COc1cccc(NC(=O)c2c(N)sc3c2CCC3)c1 2513465 ONRDKXUSZRGWHJ-UHFFFAOYSA-N 288.372 3.080 0 50 CGAA COc1ccc(C2=NN3COc4ccccc4[C@@H]3C2)cc1 4133100 WZQAITJWEDKNRA-INIZCTEOSA-N 280.327 3.196 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2C)c(C(=O)O)c1 4616886 DSHDPVWHJJLADB-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA C[C@H](NC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2 6726014 BHLOPROBNGGGPU-NSHDSACASA-N 290.363 3.108 0 50 CGAA Cc1ccc(C)c([C@@H](C)NC(=O)c2c(C)noc2C)c1 6726408 CXARLPZRKJHRGC-LLVKDONJSA-N 272.348 3.399 0 50 CGAA Cc1cccc(CC(=O)N2CCc3ccccc32)c1 6726477 GHVADVOBYYGRBC-UHFFFAOYSA-N 251.329 3.127 0 50 CGAA CC[S@](=O)[C@@H]1CCC[C@@H](N[C@@H](C)Cc2ccsc2)C1 222114146 TWDBTBOCGPYXIA-JQZVDIJISA-N 299.505 3.349 0 50 CGAA C[C@@H]1Cc2cc(C(=O)Nc3ccccc3)ccc2O1 9028984 WBJMIQXXLVIVQM-LLVKDONJSA-N 253.301 3.262 0 50 CGAA Cc1ccc(Nc2nc3ccccc3c3nncn23)cc1F 9880110 UHMXNDBOWZNLGH-UHFFFAOYSA-N 293.305 3.469 0 50 CGAA Cc1nc(Nc2ccccc2)nc2c1C(=O)CCC2 9969146 IQNMJFCCYFBHQV-UHFFFAOYSA-N 253.305 3.048 0 50 CGAA O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1 137220152 FPJINDXMTZIVJI-NKWVEPMBSA-N 275.529 3.291 0 50 CGAA CCN(Cc1cccc(O)c1)Cc1c(C)nn(CC)c1C 55401723 RTMUWWHIGUQHSH-UHFFFAOYSA-N 287.407 3.248 0 50 CGAA CC(C)n1cc(-c2ccnc(N)n2)c2cc(Cl)ncc21 66349191 MJOZFDWJFXORTO-UHFFFAOYSA-N 287.754 3.310 0 50 CGAA c1cncc(-c2nccn2-c2ccc3cc[nH]c3c2)c1 67973649 JPMHECXTTPLQSO-UHFFFAOYSA-N 260.300 3.416 0 50 CGAA c1ccc(-c2cnn3c(-c4ccccn4)ccnc23)cc1 67630425 FCAMAKYJCPDLBM-UHFFFAOYSA-N 272.311 3.458 0 50 CGAA COc1cccnc1CN[C@H](C)c1cccc(F)c1F 453357338 IPSNKUFRFJNQRI-SNVBAGLBSA-N 278.302 3.219 0 50 CGAA c1ccc2c(c1)CCC(N[C@H]1CCO[C@@H](C3CC3)C1)CC2 334521953 HXEVKSITGMYHEY-RBUKOAKNSA-N 285.431 3.481 0 50 CGAA Cc1cnccc1C(=O)N1CCC=Cc2ccccc21 336049848 JBKONOXZBUBHQK-UHFFFAOYSA-N 264.328 3.454 0 50 CGAA COc1ccc(C[C@H](C)C(=O)Nc2cnc(C)s2)cc1 340304302 WGRBOGDYNHXWSE-JTQLQIEISA-N 290.388 3.277 0 50 CGAA CCOC(=O)[C@H](c1ccccc1Cl)N1CCCCC1 96026371 SRKMITJNJVQFPE-AWEZNQCLSA-N 281.783 3.430 0 50 CGAA Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cn1 180575807 AWDWFVPXCOLJBQ-UHFFFAOYSA-N 281.237 3.056 0 50 CGAA CCN(CC)C(=O)Oc1cccc([C@@H](C)N(C)C)c1 96028238 GRLIVEWNSBETGE-GFCCVEGCSA-N 264.369 3.150 0 50 CGAA O=C(c1ccc2nccnc2c1)N1CCC[C@@H]1c1ccco1 97288853 CNIQERSOANHHAH-OAHLLOKOSA-N 293.326 3.200 0 50 CGAA CN(CCCSc1ccccc1)C[C@H]1CCOC1 244723744 MGPPOOZXZCYMTO-CQSZACIVSA-N 265.422 3.137 0 50 CGAA Oc1ccc2c(c1)CN(CCc1ccccc1F)C2 625728033 SVUWCVSKPFITNL-UHFFFAOYSA-N 257.308 3.090 0 50 CGAA COc1cccc2ncnc(N3CCc4ccccc43)c12 543708390 KAWHZBACEQEYTG-UHFFFAOYSA-N 277.327 3.333 0 50 CGAA Nc1c(C(F)(F)F)ccc2c1cnn2[C@H]1CCCCO1 575629798 TWVPZBHZEXXTDN-LLVKDONJSA-N 285.269 3.336 0 50 CGAA CC(C)(C)c1cc2c(O)nc(Cc3cn[nH]c3)nc2s1 585137207 MDPBEPLWJQXOKA-UHFFFAOYSA-N 288.376 3.008 0 50 CGAA Cc1nccn1CC[C@H](NC1CCOCC1)c1ccccc1 584896189 IPYQAFXIKRYTGZ-SFHVURJKSA-N 299.418 3.092 0 50 CGAA Cc1nc2ccc(CC(=O)N3CCC[C@H](C)CC3)cc2[nH]1 670469588 DGBOONWBDXHKRX-LBPRGKRZSA-N 285.391 3.062 0 50 CGAA CC(=O)c1ccc(-c2ccc(C(=O)O)cc2F)cc1 65350521 HAMFTJLXJVMHJX-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro C[S@@](=O)c1c(Cl)cccc1NC(=O)[C@@H]1CC=CCC1 408513067 QFROKWFDNKMCGM-GIGQVBGESA-N 297.807 3.372 0 50 CGAA CCSc1cccnc1C(=O)N(C)[C@H](CC)CSC 410664813 SSXAGSSNKIAVEM-LLVKDONJSA-N 298.477 3.407 0 50 CGAA C1CCC2(CC1)C[C@H](N[C@@H]1CCCSC1)CCO2 167469578 XSBWOHONZAQMMA-ZIAGYGMSSA-N 269.454 3.354 0 50 CGAA Cc1ccnc(N2CCO[C@H](c3cccs3)C2)c1 170665059 NZSWPQJOCYLHJR-LBPRGKRZSA-N 260.362 3.029 0 50 CGAA CC1CCC(N2C[C@@H](C(=O)OCC(C)(C)C)CC2=O)CC1 170623358 LHZJUCDCWIJAMA-MOKVOYLWSA-N 295.423 3.003 0 50 CGAA CCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 642358706 SNVMUIDMDKQDMF-UHFFFAOYSA-N 291.354 3.289 0 50 CGAA CCn1nncc1CN[C@@H](C)c1oc2ccccc2c1C 579324614 DXYZWIAWCNYZGB-LBPRGKRZSA-N 284.363 3.203 0 50 CGAA CCCCn1ncc(C)c1NC(=O)c1cc(Cl)cn1C 1529166867 BLAFKGGVIKNLDW-UHFFFAOYSA-N 294.786 3.236 0 50 CGAA Cc1cnn(CC(C)C)c1NC(=O)C(C)(C)n1cccc1 1529147358 XGZMZZDOBOJFEM-UHFFFAOYSA-N 288.395 3.023 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2Nc1ncnc2cc[nH]c12 1772812748 OOYADRHOYDDMBC-SNVBAGLBSA-N 285.376 3.212 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(F)cc2)c(C)c1 5558601 YZNVRVQDUAPLLU-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA Cc1ccc(O)c(-c2n[nH]cc2C(=O)c2ccccc2)c1 16115118 VJFLKKSEDWCOJY-UHFFFAOYSA-N 278.311 3.322 0 50 CGAA COc1ccc(OC)c(NC(=O)N2[C@@H](C)CCC[C@H]2C)c1 16361071 PAANKNTXMKUPNT-TXEJJXNPSA-N 292.379 3.499 0 50 CGAA Cc1nn(-c2ccccc2)c(O)c1C(=O)c1cccc(F)c1 18046782 QTLYZWBEQDCWDP-UHFFFAOYSA-N 296.301 3.256 0 50 CGAA COc1ccc(-c2cccnc2N(C)C)c2cccnc12 1875243937 FCSAXYODAHJVDB-UHFFFAOYSA-N 279.343 3.371 0 50 CGAA O=C(c1ccccc1)[C@@H]1C[C@H]1C(=O)c1ccccc1 389723 GORKAYCJASPOSC-HUUCEWRRSA-N 250.297 3.388 0 50 CGAA Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1C 3887410 AYVFSZDAFPVJOA-UHFFFAOYSA-N 254.285 3.233 0 50 CGAA in-vitro CCN1C(=O)c2cc(N)ccc2Oc2ccccc21 5843264 PQQVQZLUXCWJBA-UHFFFAOYSA-N 254.289 3.041 0 50 CGAA in-vitro C[C@@H]1C[C@H](c2noc(-c3ccc([C@@H](C)N)cc3)n2)CCO1 841827610 RPDJYTKQYVZVOU-JTNHKYCSSA-N 287.363 3.039 0 50 CGAA OCc1c(OCc2ccccc2)cccc1-c1cc[nH]n1 1775997809 RCIDEIMQZJRLAJ-UHFFFAOYSA-N 280.327 3.148 0 50 CGAA COc1cccc(CN(C)Cc2ccncc2Cl)c1 75615301 QXXHMTNFQJDZQA-UHFFFAOYSA-N 276.767 3.376 0 50 CGAA C[C@@H](Cc1ccccc1)NC[C@@](C)(O)c1ccccc1 62186129 GAINZRFXVQNBJZ-MAUKXSAKSA-N 269.388 3.115 0 50 CGAA CC(=O)N[C@H]1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1 543609 DOTFUELAUAWDSW-HNNXBMFYSA-N 297.402 3.330 0 50 CGAA O=C(NCCc1ccc(Cl)cc1)c1ccccc1F 36014 JYPRNHSXNAXVCW-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA O=C(COc1ccccc1Cl)Nc1ccc(F)cc1 401531 CMOQUOLSXBKODX-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1 531517 AMSXPBLSQAXKBO-UHFFFAOYSA-N 268.301 3.113 0 50 CGAA Cc1ccccc1[C@@H]1CC(=O)Nc2cc3c(cc21)OCO3 615848 TUGHOVUOMJMBCF-LBPRGKRZSA-N 281.311 3.198 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C)n1 1065116 UZRHAMPROKTWLS-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA O=C(O)C[C@@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1 1724383 MGMOTQPFSPLGOV-GOEBONIOSA-N 284.311 3.113 0 50 CGAA Cc1ccccc1OCCOc1ccc(C=O)cc1 2866692 IJVFFFBINRONGM-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA CCCCNCCCCOc1ccc(OC)cc1 2899320 LBJCRTLAIUTDFW-UHFFFAOYSA-N 251.370 3.244 0 50 CGAA Cc1cc(NC(=O)c2cc3c(s2)CCCC3)no1 3181113 IXELSLVVWLMFFD-UHFFFAOYSA-N 262.334 3.176 0 50 CGAA CSc1ccccc1C(=O)NCc1ccc(F)cc1 3474051 DPRSNEFBULLPSI-UHFFFAOYSA-N 275.348 3.478 0 50 CGAA CC[C@H](NC(=O)OC)C12CC3CC(CC(C3)C1)C2 4180298 BDYCKCXMZTZXMN-MFORYBBRSA-N 251.370 3.337 0 50 CGAA CN(C)CCSc1nc2cc(Cl)ccc2o1 4740831 XFZQXRKTDPUQHO-UHFFFAOYSA-N 256.758 3.135 0 50 CGAA CC(C)C(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)no1 4998113 JJIAFKBFGRLUEA-SECBINFHSA-N 293.754 3.223 0 50 CGAA Nc1ccccc1C(=O)NCCCc1ccccc1Cl 225493550 GAVPDRMOQFHWJP-UHFFFAOYSA-N 288.778 3.285 0 50 CGAA CC[C@H](C)N(Cc1ccsc1)C(=O)C1(COC)CC1 55342527 VMRMQJRRGFBALZ-LBPRGKRZSA-N 281.421 3.302 0 50 CGAA Cn1ccc2cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)ccc21 101644472 GADGEYQNEKBZJW-HEHGZKQESA-N 280.371 3.120 0 50 CGAA Cc1ccccc1-n1cnnc1Cc1ccccc1F 67921500 HUFMCPKUEPDGFY-UHFFFAOYSA-N 267.307 3.306 0 50 CGAA CCN1CCN(CCOc2cc(C)ccc2C(C)C)CC1 20323707 POMRPBPPXSJLKO-UHFFFAOYSA-N 290.451 3.135 0 50 CGAA CC(C)c1ccc(NC(=O)N2C[C@H](O)CC[C@@H]2C)cc1 421033542 JAORLUNHVGVELN-SWLSCSKDSA-N 276.380 3.187 0 50 CGAA COc1ccccc1C(=O)N[C@@H](C)Cc1ccccc1 22014145 HZUHQVKKWHNUHS-ZDUSSCGKSA-N 269.344 3.056 0 50 CGAA CCCc1[nH]nc2c1[C@H](COCc1ccccc1)CC(=O)N2 67678588 RGEYWELBIOEDRA-ZDUSSCGKSA-N 299.374 3.005 0 50 CGAA C[C@H]1CN(CCc2ccncc2)[C@@H](c2ccccc2)CO1 110642658 JUOAKKYALIMDJI-MAUKXSAKSA-N 282.387 3.086 0 50 CGAA Cc1ncsc1CN(Cc1ccccc1)Cc1ncc[nH]1 65381825 LNWUBHGISOBMBB-UHFFFAOYSA-N 298.415 3.377 0 50 CGAA CC(C)C[C@@H]1C(=O)N(c2ccccc2Cl)C(=O)N1C 328595185 NKVUEMSUQWNPPM-GFCCVEGCSA-N 280.755 3.153 0 50 CGAA C[C@H](CCCC(C)(C)O)CCN[C@H]1CCSC1 32520407 BNZIGBVZQQFVCX-OLZOCXBDSA-N 259.459 3.049 0 50 CGAA CSc1ccc(S(=O)(=O)NCC2=CCCCC2)cc1 72437440 ZIUJNQSFRVKMHD-UHFFFAOYSA-N 297.445 3.187 0 50 CGAA Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1cscn1 366543818 KXZDYJJXBCUSGK-UHFFFAOYSA-N 284.344 3.094 0 50 CGAA C=CC(=O)N1CCc2ccccc2[C@H]1c1ccccc1 213271921 UVUZQJRWOUMCKM-GOSISDBHSA-N 263.340 3.347 0 50 CGAA Cc1ccccc1Cc1noc([C@@H]2CC23CCOCC3)n1 375070949 KPPZPCOTSQJMFT-AWEZNQCLSA-N 284.359 3.253 0 50 CGAA CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cccc(F)c1 72115775 IUVKAUWXSFJFMV-GFCCVEGCSA-N 287.338 3.251 0 50 CGAA C=CC[C@@H]1[C@H]2CC(=O)C(C(=O)OCC)=C2CC1(C)C 43762197 SJZGWIDJMIFEBR-CMPLNLGQSA-N 262.349 3.057 0 50 CGAA COCc1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2)cc1 178354364 VEWWQNFNKAPGTC-IYBDPMFKSA-N 273.376 3.095 0 50 CGAA CC(C)c1scnc1NC(=O)N[C@H]1CC1(C)C 289684097 NCGPIMBRNBEEKC-QMMMGPOBSA-N 253.371 3.187 0 50 CGAA Cc1nc(C)c(C)c(-c2cc(F)c(F)c(F)c2)n1 426624778 OCPBCTYFVZWEQV-UHFFFAOYSA-N 252.239 3.486 0 50 CGAA CCCCOc1ccc(C)cc1-c1cnn(CCO)c1 426374122 DLYFYDNCVDMVIV-UHFFFAOYSA-N 274.364 3.030 0 50 CGAA C[C@@H]1CN(Cc2ccc(Cl)c(F)c2)CC[C@@]1(O)C1CC1 91519432 ZJLBETKCSFBMRK-BZNIZROVSA-N 297.801 3.462 0 50 CGAA Cc1c(Cl)cccc1-c1nc([C@@H]2CCOC2)no1 96180864 BGWREHIMRUSODM-SECBINFHSA-N 264.712 3.202 0 50 CGAA CN(Cc1cnc2ccccn12)C[C@H]1CC=CCC1 97744720 NADWVSADDRRVBD-AWEZNQCLSA-N 255.365 3.122 0 50 CGAA Cc1[nH]nc(C2CC2)c1C(=O)N[C@H](c1cccnc1)C(C)C 534585898 SIFKIJZLXQIMII-HNNXBMFYSA-N 298.390 3.118 0 50 CGAA FC(F)(F)Cn1nc(C2CC2)nc1-c1ccsc1 825693393 CTAFQAWIXCGNPG-UHFFFAOYSA-N 273.283 3.446 0 50 CGAA Cc1cccc2c1[C@H](C)C[C@@H]2NC[C@@H](O)c1ccncc1 221709467 VMKLSZBMXAUXNE-XOKHGSTOSA-N 282.387 3.262 0 50 CGAA C[C@@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)CC1(C)C 274274006 XNZLCFRSIYFMLW-GFCCVEGCSA-N 285.391 3.082 0 50 CGAA CCCOc1cncc(-c2ccc([C@@H]3CNCCO3)cc2)c1 629734178 KENYQCAAMGTTKW-SFHVURJKSA-N 298.386 3.198 0 50 CGAA CCN1CCN(C/C(C)=C/c2ccccc2)[C@H](C)C1 577026544 QZJFGKFTUCKHCJ-ASNKMWSDSA-N 258.409 3.116 0 50 CGAA C[C@@H](CC1CCCC1)NCc1nc(C(F)F)no1 585138166 SKEANLCRJLKNEL-QMMMGPOBSA-N 259.300 3.066 0 50 CGAA Cc1cc(C)cc(CNC(=O)NC[C@@H]2CCC[C@@H](C)O2)c1 661720312 AEYNEBMGFQFJST-ZBFHGGJFSA-N 290.407 3.060 0 50 CGAA COc1cccc(-c2ncc(C(=O)O)cc2Cl)c1OC 215860413 MCLCVHVJOKBICZ-UHFFFAOYSA-N 293.706 3.117 0 50 CGAA CCc1nn(C)c(NC(=O)c2cccc3ncccc23)c1C 1529095729 VFQRZBHQGMLXMO-UHFFFAOYSA-N 294.358 3.091 0 50 CGAA COCCNC(=S)Nc1ccccc1-c1ccccc1 2782085 NVSHNXXBKUCFLP-UHFFFAOYSA-N 286.400 3.286 0 50 CGAA C[C@H]1CN(c2cnc3ccccc3n2)CC[C@]1(O)C1CCC1 216937775 BOAZXXBMBPZGNU-SCLBCKFNSA-N 297.402 3.007 0 50 CGAA Cc1ccc(-c2cc3nc4c(c(O)n3n2)SCC4)cc1 5730556 KNRYAMNPJMUJCL-UHFFFAOYSA-N 283.356 3.059 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2nccs2)cc1C 13330543 BQMHPZYBUGJRIQ-NSHDSACASA-N 276.361 3.166 0 50 CGAA CC1(C)CCCN1C(=O)c1cc(O)nc2ccc(F)cc12 265680614 JKZCJZOSQNMUON-UHFFFAOYSA-N 288.322 3.094 0 50 CGAA COC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 4056174 SKFXZHGCUKGGBZ-GFCCVEGCSA-N 256.301 3.294 0 50 CGAA Cc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)O 1875356629 NPVYOOWWGXLSLJ-UHFFFAOYSA-N 254.154 3.347 0 50 CGAA C=CC(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1 1775997193 BMYUZIQQRKWKDA-UHFFFAOYSA-N 282.130 3.304 0 50 CGAA O=C(NCc1ccc2c(c1)CCCO2)c1cccs1 74997217 FJQJYQBRMCLHSR-UHFFFAOYSA-N 273.357 3.003 0 50 CGAA Cc1cc(C)nc(Sc2nnc(C)c3ccccc23)n1 34317 NQLZBBBSDVKSRL-UHFFFAOYSA-N 282.372 3.496 0 50 CGAA CCOc1ccccc1NC(=O)COc1ccc(F)cc1 136096 CBHMTVZHBSZQGO-UHFFFAOYSA-N 289.306 3.242 0 50 CGAA COc1cc(CN2CCc3ccccc3CC2)cc(OC)c1 536674092 ALDVONYPOHMNJO-UHFFFAOYSA-N 297.398 3.305 0 50 CGAA Cc1ccc(C)c(N(C)C(=O)C(F)(F)c2cccnc2)c1 2325767415 MQHSHZJWHMYDQK-UHFFFAOYSA-N 290.313 3.453 0 50 CGAA Cc1cc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)c[nH]1 2325824958 XGFWXGOFPOETQR-UHFFFAOYSA-N 294.358 3.378 0 50 CGAA Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCCC3 35045 FFHDCDJDWAPFDL-UHFFFAOYSA-N 272.373 3.350 0 50 CGAA O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 35887 HPOVLKMMKKJBON-UHFFFAOYSA-N 293.278 3.329 0 50 CGAA Cc1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1 383166 LYSJMGASEWLQSB-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA O=C(Nc1cccc2ccccc12)N[C@@H]1CCCC[C@@H]1O 405885 OEDOKLAJPVFKSD-CVEARBPZSA-N 284.359 3.265 0 50 CGAA O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1 457447 JPSTYZNTDOOHJT-UHFFFAOYSA-N 283.327 3.346 0 50 CGAA FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12 472829 MPEVKSVPPGWXTH-UHFFFAOYSA-N 298.655 3.464 0 50 CGAA Cc1ccccc1C(=O)c1cnn(-c2ccccc2F)c1N 2522178 CYZGXLPYDNNTHU-UHFFFAOYSA-N 295.317 3.133 0 50 CGAA Cc1nc(-c2cccc(C(=O)N3CCCCC3)c2)ccc1O 2356168401 BSXOYZAPJJPNJF-UHFFFAOYSA-N 296.370 3.389 0 50 CGAA Cc1cc(Br)cc(C)c1OCCCN(C)C 2822609 VJJKBFGQOCVTRA-UHFFFAOYSA-N 286.213 3.396 0 50 CGAA O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2 3417374 QGWHBHBJGPJINC-HNNXBMFYSA-N 295.338 3.223 0 50 CGAA CCCC[C@@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21 4008313 IIRJBJAPFZVAND-CQSZACIVSA-N 272.392 3.102 0 50 CGAA biogenic COc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1 4513147 GSXWDYQASHDPLR-UHFFFAOYSA-N 296.282 3.141 0 50 CGAA CCOc1ccccc1NC(=O)Nc1cccnc1 6714188 FRPUZMKBKMPHKG-UHFFFAOYSA-N 257.293 3.124 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)Cc1ccccc1C 6742551 IPUQRWADJFPUDH-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA Cc1ccc(NC(=O)N[C@H](C(=O)O)c2ccsc2)cc1 225708059 YAGVQCDXDVKEKB-LBPRGKRZSA-N 290.344 3.004 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101991425 ONKJVHGWWXNLEC-LPTSXCQYSA-N 276.380 3.100 0 50 CGAA Cc1ccc(-n2nc(C)nc2[C@@](C)(O)c2ccccc2)cc1 65508154 CCIWFQRKDVMWMM-SFHVURJKSA-N 293.370 3.140 0 50 CGAA c1cncc(-c2noc(CCc3c[nH]c4ccccc34)n2)c1 20512175 RLNNSHKBYFGVLB-UHFFFAOYSA-N 290.326 3.398 0 50 CGAA Cc1nc(N2C[C@@H](C)[C@H]2c2ccccc2)c2cc[nH]c2n1 433778233 VNRSFFSXVWVXOQ-ABAIWWIYSA-N 278.359 3.464 0 50 CGAA O=C(O)c1cc(OCc2ccccc2Cl)ccc1O 216719340 RCAARCZIILDSSB-UHFFFAOYSA-N 278.691 3.323 0 50 CGAA O=c1cc(-c2ccncc2)[nH]c2ccc(Cl)cc12 71771924 UKVZXOZXVJAPQJ-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA O=C(CC1CC1)N1CCC[C@H]1/C=C/c1ccccc1 378590224 GVXCSBQSBDPTBK-OFAQMXQXSA-N 255.361 3.491 0 50 CGAA CCc1cccc2c1OCC[C@@H]2NCc1ccncc1F 449132634 BCYFRTSSUHDBJJ-INIZCTEOSA-N 286.350 3.397 0 50 CGAA C[C@H]1CCCN(c2ccnc(Br)c2)C1 44118673 UDYCDEOKSOFAFI-VIFPVBQESA-N 255.159 3.080 0 50 CGAA CCC[C@H](C)N1CC[C@@H](CN(C)Cc2scnc2C)C1 241776879 RTGXLNOPCGDEMK-ZFWWWQNUSA-N 295.496 3.394 0 50 CGAA CCc1noc(C)c1C(=O)N1CCCC[C@H]1c1cccnc1 97732800 MWLWXKHCYVXOKP-HNNXBMFYSA-N 299.374 3.308 0 50 CGAA CC1=C[C@H](C)[C@H]2CO[C@@H](c3ccc[n+](C)c3)[C@H]1[C@@H]2C 239121085 JHAJBRWIERGXKC-XJCYIECOSA-N 258.385 3.047 0 50 CGAA COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2F)cc1 97757173 TZEPKOAATCRICF-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA CCn1c(=O)n(CC)c2cc(Cl)c(Cl)cc21 98213410 DADVMZQDPXRBSE-UHFFFAOYSA-N 259.136 3.150 0 50 CGAA CCCCn1ccnc1[C@H]1CCCN(C(=O)OC(C)C)C1 95523492 WRHMQOGELWLDGE-AWEZNQCLSA-N 293.411 3.408 0 50 CGAA COc1c2c(cc3c1C(c1ccccc1)=N[C@@H](C)C3)OCO2 253470755 CKIZOJINGGKNHJ-NSHDSACASA-N 295.338 3.206 0 50 CGAA CCn1cc(C(=O)N(C)[C@@H]2CCC[C@@H]2c2ccccc2)cn1 297143374 IHGCLVIZRSNBNF-IAGOWNOFSA-N 297.402 3.311 0 50 CGAA O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCCc2cccc(Cl)c21 265097891 RRVBUXIGFWAACC-MBNYWOFBSA-N 291.778 3.187 0 50 CGAA Cc1cc(NC(=O)NC[C@@H]2CCCOC2)ccc1Cl 299757843 KJEXSCZBACUWMK-NSHDSACASA-N 282.771 3.197 0 50 CGAA O=C(Nc1cccc(-n2cccn2)c1)c1cccn1C1CC1 828184996 NPTSPJUVCMRIMR-UHFFFAOYSA-N 292.342 3.261 0 50 CGAA CC[C@@H]1CCCN(C(=O)c2cccc3c2CCC3=O)CC1 952979796 AJXKEIDQXAYYKQ-CYBMUJFWSA-N 285.387 3.468 0 50 CGAA CC(C)n1cncc1CN(C)[C@H](C)c1ccccn1 102536813 FQDUUHKABGHMQJ-CYBMUJFWSA-N 258.369 3.052 0 50 CGAA CC(C)(C)c1noc([C@@H]2C[C@H]2c2cccc(O)c2)n1 562802911 IEZDBSPLOPOESE-NWDGAFQWSA-N 258.321 3.344 0 50 CGAA CCN(CCn1cccn1)C(=O)c1csc2ccccc12 1506406698 RFIHBJOLYFQNNH-UHFFFAOYSA-N 299.399 3.260 0 50 CGAA CC(C)c1ccc(-c2nc(-c3ccccn3)no2)cn1 151652303 GMHMOXLVKIBWLE-UHFFFAOYSA-N 266.304 3.317 0 50 CGAA Clc1ccc(-c2cncc(-c3nn[nH]n3)c2)cc1Cl 1222356687 BHBODOHAHUTKMQ-UHFFFAOYSA-N 292.129 3.236 0 50 CGAA CC(C)c1ccc(NC(=O)c2cc(C3CC3)on2)cn1 928622474 OMQMTNTYNGFAOO-UHFFFAOYSA-N 271.320 3.323 0 50 CGAA O=C(NC1C[C@@H]2CCC[C@H]2C1)c1cc2ccccc2c(O)n1 1875320151 ITILSNFBOXNYFI-RYUDHWBXSA-N 296.370 3.249 0 50 CGAA Cc1ccc(CN[C@@H]2CCOC23CCCCC3)nc1C 926569220 PNAPBWQAPYTLCX-MRXNPFEDSA-N 274.408 3.280 0 50 CGAA CN(Cc1cccc(Cl)c1)C1=NC[C@H](c2ccccc2)N1 2325864436 OOSDWTONKZLSLT-MRXNPFEDSA-N 299.805 3.472 0 50 CGAA Cc1ccccc1NC(=O)c1c(N)sc2c1CCC2 83255 OXCUKIHTFVOBAQ-UHFFFAOYSA-N 272.373 3.380 0 50 CGAA COc1ccccc1NC(=O)Nc1ccccc1OC 119107 AXLDWMVASPWDQF-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA CN(C)c1ccc(Nc2cccc3nccnc23)cc1 356455 YPHWHDOFCJPMJH-UHFFFAOYSA-N 264.332 3.439 0 50 CGAA CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 455932 QNJBPHIWVYVTNI-UHFFFAOYSA-N 282.343 3.216 0 50 CGAA O=C(CCCOc1ccccc1)NCCc1ccccc1 1779453 QQKOZHMLNCZOGL-UHFFFAOYSA-N 283.371 3.205 0 50 CGAA CCOC(=O)CCC(=O)Nc1cccc(Cl)c1Cl 2551955 CBWULQATMSSYOL-UHFFFAOYSA-N 290.146 3.275 0 50 CGAA N=C(NC(=O)c1ccccc1)Nc1nc2ccccc2s1 3768130 FDGAEUMQPPIKDV-UHFFFAOYSA-N 296.355 3.073 0 50 CGAA O=S(=O)(Nc1ccccc1)c1cnc2ccccc2c1 6234970 XRMIAFDNMKJZQK-UHFFFAOYSA-N 284.340 3.036 0 50 CGAA CC(C)c1cc(=O)[nH]c(SCc2ccccc2)n1 6700555 NLZWDBUASHZPDW-UHFFFAOYSA-N 260.362 3.186 0 50 CGAA CC(=O)c1ccccc1S(=O)(=O)c1ccc(C)cc1 8048310 DKEQPTKMSRWHJM-UHFFFAOYSA-N 274.341 3.030 0 50 CGAA CCCCN(Cc1sccc1C)C(=O)CCOC 55357774 BQILDZRUGJOOEP-UHFFFAOYSA-N 269.410 3.222 0 50 CGAA S=C1N/C(=C2\NC(=S)c3ccccc32)c2ccccc21 102315616 ZQHYBFNXLCXWLH-YPKPFQOOSA-N 294.404 3.070 0 50 CGAA C(=C/c1ccccc1)\CN1CCN(Cc2ccco2)CC1 22454599 LHYHNOVUIJJQIB-XBXARRHUSA-N 282.387 3.111 0 50 CGAA Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1O)CCCCC2 103676622 LMCWORWIDHIOAQ-UHFFFAOYSA-N 289.330 3.023 0 50 CGAA C[C@@H]1CCC[C@H](OCC(=O)N[C@H](C)CC[C@H]2CCCO2)C1 248017372 LDIQDBNCHDTLCV-FPCVCCKLSA-N 297.439 3.046 0 50 CGAA CCS[C@H]1CCC[C@H]1NCCc1csc(C)n1 348479508 OUYAVRMXXGILGK-OLZOCXBDSA-N 270.467 3.258 0 50 CGAA COc1nc2ccccc2cc1-c1cc(O)cc(C(=O)O)c1 67433241 VGKVPSXYGVKLQS-UHFFFAOYSA-N 295.294 3.314 0 50 CGAA NC(=O)c1csc(-c2cccc(Cl)c2Cl)n1 67771121 ILNWKPGGFGWEON-UHFFFAOYSA-N 273.144 3.216 0 50 CGAA CCc1cc(N[C@H](C)c2ccc(O)cc2)n2nccc2n1 72420989 OHRSYRFWCXZEAI-LLVKDONJSA-N 282.347 3.170 0 50 CGAA CC[C@H](Nc1cc(C(C)C)nc2ccnn12)c1nc(C)c[nH]1 72157819 ZTVMGVLYTPGFGD-LBPRGKRZSA-N 298.394 3.447 0 50 CGAA COc1c(C)cnc(CN2CCC[C@H]2c2ccccn2)c1C 72170512 XGPOSEMKUGPXMU-KRWDZBQOSA-N 297.402 3.439 0 50 CGAA CC[C@@H]1OC[C@@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 299872787 KDPFQJIJBFXMDP-WOOFSFRISA-N 266.381 3.193 0 50 CGAA COc1ccc(-c2ccc(C=O)cc2C)cc1C=O 725242680 UXTNJPMWBQTWPO-UHFFFAOYSA-N 254.285 3.296 0 50 CGAA CC[C@@H](c1ccccn1)N(C)C(=O)c1cccn1C1CC1 952973256 WSNLVHIXFBHLOM-HNNXBMFYSA-N 283.375 3.441 0 50 CGAA Brc1ccc2nccc(Br)c2n1 95629915 RUWUMKJDTSDWMT-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA in-vitro CCC(CC)CS(=O)(=O)N1CCCCC[C@H]1CC 170635580 OIICISPXYCJSBO-CQSZACIVSA-N 275.458 3.407 0 50 CGAA Cc1cc(C)cc([C@@H](C)NC(=O)NCC2CCOCC2)c1 170966395 YVEPCXPBDSRTFN-CQSZACIVSA-N 290.407 3.090 0 50 CGAA Cc1ccc(C(=O)NC[C@H]2CCC[C@H]2c2ccccc2)nn1 582891803 WEEVVLAOPANPNJ-CVEARBPZSA-N 295.386 3.099 0 50 CGAA CCc1cc(NCc2cc3ccccc3nc2O)no1 679122085 KYVIYPHVLAOXFO-UHFFFAOYSA-N 269.304 3.103 0 50 CGAA CCc1nc(N2CCC[C@@H](c3nc4ccccc4o3)C2)no1 1506399369 MRSBUUSWMHIAOS-LLVKDONJSA-N 298.346 3.157 0 50 CGAA CC(C)(C)OC(=O)Nc1ncc(Br)s1 8698450 OIBKBVFFZYCBAQ-UHFFFAOYSA-N 279.159 3.253 0 50 CGAA in-vitro Cc1cc(Cl)ncc1NC(=O)N1CC(F)(C2CC2)C1 1875271385 WWDHINMQPNDLMR-UHFFFAOYSA-N 283.734 3.009 0 50 CGAA COc1c(F)cccc1NCc1noc(C2CCC2)n1 1875282103 MVCZBYNNTLDAOB-UHFFFAOYSA-N 277.299 3.097 0 50 CGAA CC(C)[C@H]1OCC[C@H]1c1nc(-c2ccsc2)no1 252496533 PKSMLYQRCVVRDN-GHMZBOCLSA-N 264.350 3.327 0 50 CGAA COc1cc(Br)ccc1OC(F)(F)F 34003253 LDGCUJSMICRHPM-UHFFFAOYSA-N 271.032 3.356 0 50 CGAA in-vitro CCOC(=O)[C@@H]1CCCCN1Cc1ccc(CC)cc1 4978222 RILKAMUFEZPNKB-INIZCTEOSA-N 275.392 3.167 0 50 CGAA Cc1c(CN2CCC[C@H]2C2(O)CC2)oc2ccccc12 1772813345 XNEAMRZEZZMLEY-INIZCTEOSA-N 271.360 3.231 0 50 CGAA O=C(Cc1cccc2ccccc12)Nc1ccccn1 12545097 HKVZQCKVZNZKFJ-UHFFFAOYSA-N 262.312 3.416 0 50 CGAA Cn1ccc2cc(-c3nccn3CCC(C)(C)O)ccc21 1857698598 ZMQRBTKLTIJKJT-UHFFFAOYSA-N 283.375 3.203 0 50 CGAA CCN(CCc1ccccc1)C(=O)c1conc1C1CC1 225556849 OBNXJWSAVFLALI-UHFFFAOYSA-N 284.359 3.257 0 50 CGAA Cc1cnc(CN[C@H](c2ncccc2C)C(C)(C)C)nc1 934290343 DTESBANRUYIOBZ-MRXNPFEDSA-N 284.407 3.365 0 50 CGAA CC[C@H](NCc1scnc1C)c1cccc(OC)n1 863983908 NDAMVEFPRDVLTR-NSHDSACASA-N 277.393 3.096 0 50 CGAA OCc1ccc(CNc2nnc(C3CCCCC3)o2)cc1 871002767 UXXGXHDPIAZAJB-UHFFFAOYSA-N 287.363 3.222 0 50 CGAA FC(F)(F)c1ccccc1-n1cc([C@H]2CCCO2)nn1 1875272261 FYEHWEJUOIZACN-GFCCVEGCSA-N 283.253 3.138 0 50 CGAA O=C(NCCOc1ccccc1)c1cccc(Cl)c1 4698388 QKGIGZHWIYMJFB-UHFFFAOYSA-N 275.735 3.149 0 50 CGAA Cc1cc(NC(=O)[C@H]2CCCc3c2ncn3C)c(C)s1 2325782177 AQHWJRQGRUQHMZ-NSHDSACASA-N 289.404 3.157 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CCC[C@H]3C[C@@H]23)cc1 2325841376 RIYWRTZWLMHJEF-SLEUVZQESA-N 259.349 3.460 0 50 CGAA O=C1CC(c2ccc(-c3ccnc4[nH]ccc34)cn2)C1 2325873631 NQDMADXOWRAXIL-UHFFFAOYSA-N 263.300 3.071 0 50 CGAA CS[C@@H]1CC[C@H](N(C)Cc2ccc(Cl)nc2)C1 110641678 ZKWKUCCKOHWCBC-NWDGAFQWSA-N 270.829 3.451 0 50 CGAA COc1ccc(CNCc2ccc(OC)c(OC)c2)cc1 165592 GIXFNISOHAAMBX-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA biogenic CCC(CC)C(=O)Nc1ccc(OC)c(OC)c1 299813 CODFNQWNEGDPOR-UHFFFAOYSA-N 251.326 3.079 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccccc2F)cc1 340299 GDOBCAQPBQKQCF-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 380197 LSOOUNUKEYOOMF-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA O=C(CSc1ncccn1)Nc1cccc2ccccc12 529481 MZWKSCFTANNPFE-UHFFFAOYSA-N 295.367 3.361 0 50 CGAA COc1ccc(Cc2nc3ccccc3n2C)cc1 572404 XPNYZWLZWQSCIO-UHFFFAOYSA-N 252.317 3.173 0 50 CGAA Cn1cnnc1SCc1csc(-c2ccccc2)n1 3205447 IBSURULSYSIRNE-UHFFFAOYSA-N 288.401 3.231 0 50 CGAA O=C(Nc1cc(F)ccc1F)c1cccc(F)c1 4810699 LTOVBKBKQJQPCU-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA C[C@@H](O)CNCCCCOc1ccc(-c2ccccc2)cc1 4832646 HNUKPSMJOZBOKY-MRXNPFEDSA-N 299.414 3.483 0 50 CGAA CC[C@H](NC(=O)c1c(C)noc1C)c1ccccc1 6727084 JNYHTMIRORHRNJ-ZDUSSCGKSA-N 258.321 3.173 0 50 CGAA COC(=O)c1ccc(CNCc2cc(F)ccc2F)cc1 111234404 KXUMKENJEBIJSW-UHFFFAOYSA-N 291.297 3.041 0 50 CGAA Fc1ccccc1[C@H]1C=C(c2ccccc2)Nc2ncnn21 100708927 NDYINNARKGPGKT-MRXNPFEDSA-N 292.317 3.473 0 50 CGAA CN(Cc1ccoc1)Cc1c[nH]nc1-c1ccc(F)cc1 55036804 YYIWLHLFPFPEEL-UHFFFAOYSA-N 285.322 3.441 0 50 CGAA CNc1nc(C)cc(-c2cccc([C@@H](C)OC)c2)n1 65506139 QSJVVOJLPGYRAF-LLVKDONJSA-N 257.337 3.201 0 50 CGAA CCc1cccc(NC(=S)Nc2cn(C)nc2C)c1 2798979 ZNZUITYEYCABCI-UHFFFAOYSA-N 274.393 3.100 0 50 CGAA Cc1ccc(CN2CCC[C@@H](OCc3cccnc3)C2)o1 72131008 WFXXGALGKBLMOV-MRXNPFEDSA-N 286.375 3.164 0 50 CGAA Cc1scc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)c1C 6280205 PZOAFYMMLBIWDS-SNVBAGLBSA-N 295.433 3.465 0 50 CGAA Cn1ccc(C(=O)N2CCC[C@@H]2c2ccccc2Cl)n1 36619750 WFOUSWQIMMNPNE-CQSZACIVSA-N 289.766 3.051 0 50 CGAA Cc1cc(CCNC2CC(C)(c3ccc(F)cc3)C2)on1 367593520 HNSXGZGYASEPMB-UHFFFAOYSA-N 288.366 3.375 0 50 CGAA CN(Cc1cccc2cnccc12)C(=O)Cc1ccsc1 77299572 IOPDCKRJPTVHBD-UHFFFAOYSA-N 296.395 3.497 0 50 CGAA CC(C)n1cnnc1CN(C)Cc1ccc(Cl)c(F)c1 77488597 HSBXHHRPIBWKMS-UHFFFAOYSA-N 296.777 3.284 0 50 CGAA Clc1cccc(Cl)c1-c1noc([C@@H]2CCNC2)n1 261706175 INNGTKXRDFDKRB-SSDOTTSWSA-N 284.146 3.120 0 50 CGAA c1cc(CN2CCSCC2)sc1CN1CCCCC1 216221543 YUVMXITYCPHEHP-UHFFFAOYSA-N 296.505 3.283 0 50 CGAA CCO[C@H](C)C(=O)N1C[C@H](C)C[C@@H]1c1cccc(F)c1 172792448 UOZBHTNSJOSQDC-LALPHHSUSA-N 279.355 3.160 0 50 CGAA Cc1nc(C)c(C(=O)NCC2CCC(F)(F)CC2)s1 334380591 ZQEIPDQHUDNWPY-UHFFFAOYSA-N 288.363 3.315 0 50 CGAA C[C@H]1C[C@H](CN)CN1c1nc(-c2ccc(F)cc2)cs1 335010315 WUPKPOKTGIHKGY-WDEREUQCSA-N 291.395 3.123 0 50 CGAA C[C@H](OCC(F)(F)F)C(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 241316904 LVXHVTBNZDQBEZ-WRWGMCAJSA-N 293.329 3.133 0 50 CGAA Cc1ccnc([C@@H](C)Nc2ccc3c(c2)CCC(=O)N3)c1 286247219 UJDSSRPNJYANQM-GFCCVEGCSA-N 281.359 3.448 0 50 CGAA COc1ccc2oc(CN[C@@H](C)CC(C)(C)OC)nc2c1 534637844 QXXOZNBFAKSEHG-NSHDSACASA-N 292.379 3.130 0 50 CGAA C1=C(c2ccco2)CN(CCC[C@@H]2CCOC2)CC1 645908833 RUNCZYRCGQDGJW-CQSZACIVSA-N 261.365 3.185 0 50 CGAA CCc1ncnc(N2CCC[C@@H]2c2ccco2)c1F 301967351 LHHIYSGDFBNPDV-LLVKDONJSA-N 261.300 3.113 0 50 CGAA c1ccc2c(c1)ccn2Cc1nnc2n1CCCCCC2 630951199 JNNDJOQMDUCOQJ-UHFFFAOYSA-N 280.375 3.398 0 50 CGAA CC(C)=CCC[C@H](C)N[C@H]1CCO[C@@H](c2cncn2C)C1 275574705 OPUWFYDCGGSISK-YQQAZPJKSA-N 291.439 3.365 0 50 CGAA COCCOc1ccccc1CNc1ncc(C)s1 170594970 AZTPQQCNJAVXSG-UHFFFAOYSA-N 278.377 3.089 0 50 CGAA CC(C)[C@H](C(=O)N1CCOc2ccccc21)c1cccnc1 636645024 XVZATANFDLVGNI-KRWDZBQOSA-N 296.370 3.247 0 50 CGAA O=C(O)[C@H]1CCCCN1C(=O)c1cccc(-c2ccoc2)c1 190550190 RVOUAKNTCSYJKI-OAHLLOKOSA-N 299.326 3.026 0 50 CGAA O=C(c1ccc(C2CC2)cc1)N1CCC[C@@H]([C@@H]2CCNC2)C1 662524107 VFVHVCRIQITQNT-QZTJIDSGSA-N 298.430 3.026 0 50 CGAA CC[C@H](c1ccccc1)N1CCC(Cc2nncn2C)CC1 1615001850 BAXIBZMJYJYHLO-QGZVFWFLSA-N 298.434 3.221 0 50 CGAA CN(CCc1ncccn1)Cc1cccc(Cl)c1Cl 1875269954 AOQSSYFMVMTDJY-UHFFFAOYSA-N 296.201 3.458 0 50 CGAA O=C1O/C(=C\C=C2/OC(=O)c3ccccc32)c2ccccc21 227616 QXPDWUXFKREUGF-VULZFCBJSA-N 290.274 3.409 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2cccn2C2CC2)on1 1615572216 XKBNQZSBIMDWKG-HNNXBMFYSA-N 271.364 3.457 0 50 CGAA Cc1cc(O)cc(C)c1-c1ccc(CC(=O)N(C)C)cc1 1772711122 WOCCTDNEYDQIKH-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 12138563 IZTIAFOLYBWBJS-NSHDSACASA-N 276.380 3.200 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cccc(C)c1C 13326523 GUWWSLQABSHRMX-UHFFFAOYSA-N 258.321 3.415 0 50 CGAA CCOc1cc(C)ccc1S(=O)(=O)NC1CCCCC1 16625085 SDFCOYQHHMRXQN-UHFFFAOYSA-N 297.420 3.005 0 50 CGAA CC[C@@H]1CCCCN1Cc1ccc(C(=O)OC)cc1 16662704 QQVYWRUBHMVGND-OAHLLOKOSA-N 261.365 3.238 0 50 CGAA COc1cccc(CNCCc2ccc(F)cc2)c1OC 19720731 LLUBAMRZDJSUNC-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA CCCNC(=O)c1ccc(-c2cccc(CC(=O)O)c2)cc1 1857716822 GAPABAJWBZFCPA-UHFFFAOYSA-N 297.354 3.121 0 50 CGAA COc1cccc([C@@H](C)C(=O)Nc2cnc(C(C)C)nc2)c1 358464253 SGMDRIHFFITCEP-GFCCVEGCSA-N 299.374 3.351 0 50 CGAA O=C(O)[C@@H]1CCN(Cc2ccccc2F)[C@H]2CCCC[C@@H]21 585091671 LPTGUMPHKJWOFR-FMKPAKJESA-N 291.366 3.291 0 50 CGAA N[C@H]1CCCN(C(=O)c2csc(C3CCCCC3)c2)C1 911624879 TYFHXDMHUOKWDQ-AWEZNQCLSA-N 292.448 3.359 0 50 CGAA C[C@H](CNC(=O)OCc1ccc(F)cc1)c1nccs1 952995741 XIWNPXZYXWBVSG-SNVBAGLBSA-N 294.351 3.312 0 50 CGAA CC(C)C[C@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O 12382158 KUNWQLSOSUPYFK-AWEZNQCLSA-N 277.364 3.039 0 50 CGAA Cc1ncsc1CN1CCCCCCCC1=O 95522716 YPAPXFVOTNGONK-UHFFFAOYSA-N 252.383 3.134 0 50 CGAA CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1C 43942 QGNMNEZNBLYHKV-UHFFFAOYSA-N 295.342 3.190 0 50 CGAA COC(=O)c1sc2c(C(F)(F)F)cccc2c1N 1848350334 IXKJNIAIFXOMFV-UHFFFAOYSA-N 275.251 3.289 0 50 CGAA CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1 188954 QEWGXGMQJNXGMV-UHFFFAOYSA-N 295.294 3.089 0 50 CGAA COc1cccc(CCN[C@@H]2CCc3ccccc3C2)c1 212458 KXCWAVCUPICGCM-GOSISDBHSA-N 281.399 3.385 0 50 CGAA Cc1cc(C)n2c(SCCc3ccccc3)nnc2n1 262089 FIRWRVLVHCIZTJ-UHFFFAOYSA-N 284.388 3.076 0 50 CGAA O=C(OCc1ccc(Br)cc1)c1cccnc1 460662 PJUOLTVDWWRULV-UHFFFAOYSA-N 292.132 3.201 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1 464820 GSMUEXKGNPDUCN-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA biogenic C[C@@H](Oc1ccccc1F)C(=O)N(C)Cc1ccccc1 469623 RXSVPNKBMLNRDJ-CYBMUJFWSA-N 287.334 3.252 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2ccccc2F)cc1 1204871 QFXDYZRQLRMZHV-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA Cc1nc(-c2cccc(-c3ccnn3C)c2)ccc1O 2356162809 LAQNLFPKHDPHHY-UHFFFAOYSA-N 265.316 3.163 0 50 CGAA COc1cc(C=O)cc(OC)c1OCc1cccc(F)c1 4576904 RJKCIXUZKGDIJO-UHFFFAOYSA-N 290.290 3.234 0 50 CGAA Cc1ccc(NC(=O)C[C@H](C)n2nc(C)cc2C)cc1 7616299 CQCKWXAADTYXTQ-AWEZNQCLSA-N 271.364 3.398 0 50 CGAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccco1 7911415 QHXYQLDDGAQQEL-UHFFFAOYSA-N 298.342 3.158 0 50 CGAA CCc1ccc(CN(CC2CCC2)[C@@H](C)CO)cc1 225471535 JMLFRYSPPRWRAL-AWEZNQCLSA-N 261.409 3.232 0 50 CGAA CCN(Cc1cc(Cl)ccc1OC)Cc1nccn1C 55253370 OVOZKVAVKROLGU-UHFFFAOYSA-N 293.798 3.104 0 50 CGAA CC(C)CN(Cc1ccsc1)C(=O)c1ccc[nH]1 55568602 CLTJXWYDJFTFEF-UHFFFAOYSA-N 262.378 3.375 0 50 CGAA Cc1ccsc1CN(C(=O)Cc1cccnc1)C1CC1 67723277 UFTDHMZGQBRYLT-UHFFFAOYSA-N 286.400 3.185 0 50 CGAA CCSC[C@H](C)NCc1nc(-c2ccccc2C)no1 67965514 LDPAGGFZISWSNI-LBPRGKRZSA-N 291.420 3.276 0 50 CGAA c1ccc(-c2nnc(N3CCCCC3)c3nc[nH]c23)cc1 22109043 FVBBVNARUNBBMS-UHFFFAOYSA-N 279.347 3.010 0 50 CGAA CC(=O)c1c(C)cc(C)c(CN(C)Cc2ncc[nH]2)c1C 67974150 YLCFDUNGIXWNNQ-UHFFFAOYSA-N 285.391 3.170 0 50 CGAA S=c1[nH]nc(-c2ccccc2Cl)n1C[C@@H]1CCCO1 6492247 RTJAEEBWUIJOEY-VIFPVBQESA-N 295.795 3.440 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2ccn(C(C)(C)C)c2)cn1 219923676 BJFNRFPQEHJHSK-CYBMUJFWSA-N 285.391 3.438 0 50 CGAA C[Si](C)(C)c1ccc(CNCc2ccco2)cc1 235735182 BBDWPKSFLYPVCJ-UHFFFAOYSA-N 259.425 3.115 0 50 CGAA c1ccc(CCCN2CCN(c3ccccc3)CC2)cc1 8553066 BBEVNYGQARSQPY-UHFFFAOYSA-N 280.415 3.441 0 50 CGAA CSc1cc(C(=O)OCc2cnccc2Cl)ccn1 239882132 DAMKRZSWJNYVFN-UHFFFAOYSA-N 294.763 3.209 0 50 CGAA Cc1nccc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)n1 71419339 OYJBKJSVHQEPOO-INIZCTEOSA-N 297.402 3.232 0 50 CGAA Cc1occc1CN1CCO[C@@H](c2cccs2)C1 334849855 VZZSIWWWHSEVED-CYBMUJFWSA-N 263.362 3.223 0 50 CGAA c1cc(C2CCCC2)nc(NC[C@H]2CCCCO2)n1 71747155 YJMASQIMKZWBGX-CYBMUJFWSA-N 261.369 3.115 0 50 CGAA CC(C)CCNC[C@H](O)c1cc(Cl)c(N)c(Cl)c1 71773589 KWAPEXIWYNEGAV-LBPRGKRZSA-N 291.222 3.245 0 50 CGAA in-vitro Cc1cc(C(=O)N2CCCC[C@H]2c2cccc(F)c2)no1 77459271 QXPQKDGZQBZNJY-HNNXBMFYSA-N 288.322 3.490 0 50 CGAA CC(C)(CCO)CNC1CC(c2cc(F)cc(F)c2)C1 377660385 WHFFMPGNLUTPSP-UHFFFAOYSA-N 283.362 3.209 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@]2(C)O)co1 284830745 CLAJUEUZZCNPSH-ZMSDIMECSA-N 291.391 3.134 0 50 CGAA Cc1ccc2ncn([C@H](C)Cc3cccc(C)n3)c(=O)c2c1 43131321 UPAKFBWLIOWNOO-CQSZACIVSA-N 293.370 3.212 0 50 CGAA Cc1cc(Br)c(Br)nc1C 85221503 GQJNLDKZLUATAH-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA OCCCC[C@@H]1Nc2ccccc2[C@H]2OCCC[C@@H]12 196194468 RLBKKYLQUCKGNH-CWRNSKLLSA-N 261.365 3.111 0 50 CGAA CC(C)CCN1N[C@@]2(C[C@@H](C)CC(C)(C)C2)NC1=S 334160849 NOKQQBMYOQHUOK-SWLSCSKDSA-N 283.485 3.270 0 50 CGAA Cc1ccc(-c2cc(C(=O)N(C)[C@@H](C)c3ccco3)[nH]n2)o1 193688430 RJONBDLUQSOWIW-NSHDSACASA-N 299.330 3.404 0 50 CGAA COc1cc(C)cc(OC)c1-c1nc(C)ncc1C 426563417 SEADRNCEPLJYBO-UHFFFAOYSA-N 258.321 3.086 0 50 CGAA Cc1nc2c(c(-c3cccc(N(C)C)c3)n1)CCC2 426487895 GVLNBAWCPRVFCK-UHFFFAOYSA-N 253.349 3.007 0 50 CGAA CCc1nc(-c2ccc(OC)c(OC)c2OC)ncc1C 426522922 OLCRFXFVQWOYNV-UHFFFAOYSA-N 288.347 3.040 0 50 CGAA CC[C@@]1(CO)CCCN(Cc2cc3ccccc3n2C)C1 91586203 QTCVEPRNLKEOJF-GOSISDBHSA-N 286.419 3.163 0 50 CGAA CC(C)c1cccc(C(=O)N=c2cc([C@@H]3CCCO3)[nH][nH]2)c1 616824855 PGQDFUMCYGIBNZ-HNNXBMFYSA-N 299.374 3.059 0 50 CGAA CC(C)(C)c1ccc(CN2CCC(O)CC2)s1 162260066 LXXDNSRBIXXXQX-UHFFFAOYSA-N 253.411 3.002 0 50 CGAA COC(=O)c1ccc(F)c(-c2ccc(C(C)=O)cc2)c1 97757171 FIAGJEYLQUCQBW-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA CCCO[C@@H]1CCCN([C@H]2CCc3ccccc3C2)C1 244811411 SCBWZQBYFRWOSB-ZWKOTPCHSA-N 273.420 3.435 0 50 CGAA Cc1cc(C(=O)N[C@H](C)C2=CCCCC2)cc(C)n1 825261497 XUHLSWVUFFXAHC-CYBMUJFWSA-N 258.365 3.317 0 50 CGAA C[C@H]1C[C@H](NCc2sccc2Cl)C[C@@H](C)O1 241132886 JMVPNOZEBIXYQU-ILWJIGKKSA-N 259.802 3.447 0 50 CGAA CCOC(=O)N1CCC(N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 244764160 PCJMEFIZNDUAHS-UMVBOHGHSA-N 282.428 3.022 0 50 CGAA Clc1cccc(C2(N[C@@H]3CCSC3)CC2)c1 390772749 XKUSVHHGPXAUPG-GFCCVEGCSA-N 253.798 3.424 0 50 CGAA CN(C)c1cccc(C(=O)N2CC=C(C(F)(F)F)CC2)c1 270366116 SGNRQPXEKGEODR-UHFFFAOYSA-N 298.308 3.087 0 50 CGAA COc1ncccc1N[C@H]1CCN([C@H](C)c2ccccc2)C1 170591993 QOQVHAKZOIODLQ-ZBFHGGJFSA-N 297.402 3.338 0 50 CGAA COCCCC(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 170621267 REVMRPMUHJASAP-BFHYXJOUSA-N 254.370 3.315 0 50 CGAA Cc1ncncc1[C@H](C)NCC1([C@@H]2CCCCO2)CCC1 631732703 ODJRAZZHADTYIV-BBRMVZONSA-N 289.423 3.175 0 50 CGAA CCC(CC)C(=O)N1CCN(C2CC2)c2ccccc21 186806837 GSJMXOOXDMQEPK-UHFFFAOYSA-N 272.392 3.438 0 50 CGAA Fc1ccc(CNc2ncn(-c3ccccc3)n2)cc1 191151739 FHSFEOXBJZNHLN-UHFFFAOYSA-N 268.295 3.019 0 50 CGAA Cc1ncsc1CN[C@H]1CCC[C@@H]1Cc1ccccn1 585093627 PJXNLNYCZUQSAL-HIFRSBDPSA-N 287.432 3.348 0 50 CGAA C[C@@H]1C[C@@H](C(=O)N2CC[C@H](c3ncc[nH]3)C2)CC(C)(C)C1 585130454 QKYVXXDNMPINPC-HZSPNIEDSA-N 289.423 3.188 0 50 CGAA O=C(Nc1cccc2ncccc12)C1CCN(C2CC2)CC1 195291265 BJUAHVAWOPTFSM-UHFFFAOYSA-N 295.386 3.048 0 50 CGAA Cc1ccc([C@H](NCc2cnc(C)n2C)C2CC2)cc1 569941678 NBCLDWXERZEWFW-KRWDZBQOSA-N 269.392 3.278 0 50 CGAA O=C(Nc1cccnc1Cl)c1cc(-c2ccco2)on1 425681 LFUVCVMDYYYRST-UHFFFAOYSA-N 289.678 3.235 0 50 CGAA CN(CCOc1cccc(Cl)c1)c1noc(C2CC2)n1 1506396226 DLGPTPDHDKPZJS-UHFFFAOYSA-N 293.754 3.116 0 50 CGAA CCc1nn(C)c(NC(=O)c2ccc(C)n2C(F)F)c1C 1506413615 JJKLZISQUGXPJS-UHFFFAOYSA-N 296.321 3.048 0 50 CGAA COc1ccnc(-c2ccc(-c3cn[nH]c3)cc2)c1 1875244152 ATLNYIQNOICSBR-UHFFFAOYSA-N 251.289 3.147 0 50 CGAA COc1ccc(C=O)cc1OCc1ccc(C)cc1 2390824 CXWWQRDCJDZEGG-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro CCOC(=O)c1cnc(-c2cccs2)nc1Cl 4280823 HOWISTVCYDJBMO-UHFFFAOYSA-N 268.725 3.035 0 50 CGAA in-vitro CCOc1ccc(Br)cc1[C@H]1CCCN1 6658178 JYHAUCNMSQRTNP-LLVKDONJSA-N 270.170 3.272 0 50 CGAA in-vitro Clc1cc(CN2C[C@H]3CCCCC[C@H]32)ccn1 230173257 HWCKTTLPUILFQT-CHWSQXEVSA-N 250.773 3.500 0 50 CGAA CCOc1ccc(NC(=O)COc2ccccc2F)cc1 5558841 DZJXDURTJKCZDT-UHFFFAOYSA-N 289.306 3.242 0 50 CGAA Cc1ccnc(NC(=O)c2sc(-n3cccc3)nc2C)c1 11865919 AEIBCQKSBOLMDC-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA O=C(NCCc1ccccc1)N1CCC[C@H]1c1ccco1 15838009 MVRPGFYNQKYOBX-HNNXBMFYSA-N 284.359 3.369 0 50 CGAA CN(Cc1ccccc1)CN(C)Cc1ccccc1 19330945 MBELUIWNSOZTSD-UHFFFAOYSA-N 254.377 3.208 0 50 CGAA c1coc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1 19866656 WYLUJPXCSZWJIT-UHFFFAOYSA-N 295.386 3.079 0 50 CGAA COc1cnc(C)cc1C(=O)N[C@@H]1CCCc2ccccc21 1857695501 MEKVYKSFUFQYLJ-MRXNPFEDSA-N 296.370 3.206 0 50 CGAA COC(CN[C@@H]1CCCc2c1[nH]c1ccc(C)cc21)OC 200163 GSXRCCZMEJMMRI-OAHLLOKOSA-N 288.391 3.062 0 50 CGAA biogenic,in-vitro O=C(CC1CC1)NCCCO[C@@H]1CCCc2ccccc21 113823556 YVBYNKCTQCQIMS-QGZVFWFLSA-N 287.403 3.387 0 50 CGAA O=C(Cc1ccn[nH]1)N[C@@H](CC1CCCC1)c1ccccc1 154261459 QZTVSTIHRCTJLO-KRWDZBQOSA-N 297.402 3.390 0 50 CGAA Cc1cnncc1NC(=O)NCc1ccccc1C(C)C 1875265229 WVEBVPDQKBOBOX-UHFFFAOYSA-N 284.363 3.230 0 50 CGAA CC(C)(C)c1noc(-c2oc3ccccc3c2CO)n1 1875279205 BZBOYXRGPSZJOC-UHFFFAOYSA-N 272.304 3.273 0 50 CGAA C=CC(=O)N[C@@H]1CCCc2c(F)cc(Cl)cc21 1875366660 LVFRKDLZBIHMRB-GFCCVEGCSA-N 253.704 3.159 0 50 CGAA CC(C)(C)OC(=O)n1ncc2c(N)c(Cl)ccc21 1775975005 AYBVJXXOUFOHDD-UHFFFAOYSA-N 267.716 3.055 0 50 CGAA CCC[C@@H](NCc1ccc(S(C)(=O)=O)cc1)C1CCC1 322353488 FDXPSEVHMKDAPB-MRXNPFEDSA-N 295.448 3.149 0 50 CGAA CCc1ccc(OCC(=O)Nc2cccc(N(C)C)c2)cc1 54258 SGSLRKYKYZBPLZ-UHFFFAOYSA-N 298.386 3.333 0 50 CGAA COc1ccc2c(c1)O[C@@H](c1ccccc1)CC2=O 57952 VYESEQLQFXUROZ-OAHLLOKOSA-N 254.285 3.402 0 50 CGAA biogenic,in-vivo CCOC(=O)c1cc(C)nn1Cc1ccc(Cl)cc1 127165 ADUCAFRYXBKUHL-UHFFFAOYSA-N 278.739 3.070 0 50 CGAA COc1ccccc1C(=O)Oc1cccc2cccnc12 285449 QCPUGRLWBDVDKM-UHFFFAOYSA-N 279.295 3.463 0 50 CGAA CCOc1ccc(-c2csc(N)n2)cc1Cl 376752 MEHIARBSPJDWJZ-UHFFFAOYSA-N 254.742 3.444 0 50 CGAA CC(C)Cc1nc(=Nc2cccc(C(C)C)c2)[nH][nH]1 2356164082 DOZZJOSPAUYKHN-UHFFFAOYSA-N 258.369 3.292 0 50 CGAA Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1F 3533527 RPBVAAAGHODUJX-UHFFFAOYSA-N 268.675 3.336 0 50 CGAA COc1cc(CNC2CCC(C)CC2)cc(OC)c1OC 4989394 DOQCZMQCFSXEAB-UHFFFAOYSA-N 293.407 3.381 0 50 CGAA Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2C)cc1 6729131 MMDHZFFUEZFKFE-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA O=C(Nc1ccnn1Cc1ccccc1)c1ccccc1 7524966 DYIXLYXMSJJUJL-UHFFFAOYSA-N 277.327 3.184 0 50 CGAA O=C(C[C@H]1Cc2ccccc2O1)Nc1ccccc1 222388332 OCBPUKQJUWEYOR-CQSZACIVSA-N 253.301 3.019 0 50 CGAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(F)cc2Cl)no1 9217005 ZDTKDGFCNZFUOT-QMMMGPOBSA-N 298.701 3.182 0 50 CGAA COc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1 100071898 JHBIJHAYTQITKZ-UHFFFAOYSA-N 298.367 3.116 0 50 CGAA Cc1ccc(N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1 107220286 HQIAIRLDVDXBQR-OKZBNKHCSA-N 282.431 3.329 0 50 CGAA C[C@H](c1cccnc1)N(C)Cc1ccc2c(c1)OCCO2 65370964 RJNKCOMKJXBUFV-CYBMUJFWSA-N 284.359 3.046 0 50 CGAA Cc1ccc2cccc(OCCN[C@H]3CCSC3)c2n1 65410237 AVDMQQPREUOOJY-AWEZNQCLSA-N 288.416 3.017 0 50 CGAA Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1 65350647 LIAIHMJPPFPMBK-UHFFFAOYSA-N 256.257 3.058 0 50 CGAA CO[C@@H]1CCN(c2cc(Cl)nc(C3CC3)n2)[C@H](C)C1 252498608 RGALMKZUQCAEFO-MWLCHTKSSA-N 281.787 3.011 0 50 CGAA C[C@@H](N)c1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1 335627934 WBLGKFUKPWXUAQ-RDTXWAMCSA-N 294.398 3.336 0 50 CGAA CCc1cc([C@H]2CCCN2C(=O)NC2CCCCC2)on1 35511452 CCYJDOOLKSVBBN-CQSZACIVSA-N 291.395 3.416 0 50 CGAA COCCCN1CCCC[C@H]1c1ccc(F)cc1 72167245 KFWMHQYBQSXJBC-HNNXBMFYSA-N 251.345 3.389 0 50 CGAA CC(C)(C)OC(=O)N1Cc2cc(N)ccc2C(C)(C)C1 35270080 AIHKRQNBHDKCFX-UHFFFAOYSA-N 276.380 3.297 0 50 CGAA Cc1nc(C)c(Cn2ccnc2-c2ccncc2)s1 77440142 DJGVTWAYJQSXKI-UHFFFAOYSA-N 270.361 3.067 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1Cc1ccc(F)cc1F 71745216 RFZPFNRDEAOMRM-MRXNPFEDSA-N 295.329 3.027 0 50 CGAA CCc1cccc2c1OCC[C@H]2NCc1ccncc1F 449132635 BCYFRTSSUHDBJJ-MRXNPFEDSA-N 286.350 3.397 0 50 CGAA CCc1c(C(=O)N(C)Cc2cscn2)[nH]c2ccccc12 426399271 SHWWHWMVUPVDPL-UHFFFAOYSA-N 299.399 3.459 0 50 CGAA COc1ccc(OC)c(NCC[C@@H](O)c2ccccc2)c1 49885175 SHJHUQPRFDJQDB-MRXNPFEDSA-N 287.359 3.239 0 50 CGAA CN(CCc1ccccn1)C[C@@H]1CCOc2ccccc2C1 95497781 RTWDLCODONEOCR-MRXNPFEDSA-N 296.414 3.197 0 50 CGAA CCOCC1(CNC(=O)Nc2ccc(OC)cc2)CCC1 97776069 GBYMVLJLVXTGEU-UHFFFAOYSA-N 292.379 3.024 0 50 CGAA O=C(O)c1ccc(C(=O)N2CCC[C@]3(CC=CCC3)C2)cc1 237990510 CDRNYWCVYXTSQM-GOSISDBHSA-N 299.370 3.347 0 50 CGAA Cn1nccc1-c1cccc(-c2ccccc2CO)c1 96164366 VDHBIKHHTZYWSI-UHFFFAOYSA-N 264.328 3.246 0 50 CGAA Cc1cc([C@H](C)NC(=O)c2cc(C(=O)O)co2)c(C)s1 183330456 RURNFVFFQIHSJY-QMMMGPOBSA-N 293.344 3.147 0 50 CGAA COc1cc(C)c2cnc(O)nc2c1C1CCCC1 498049312 JZXKVTWIDXHUFY-UHFFFAOYSA-N 258.321 3.310 0 50 CGAA CN(Cc1[nH]c2ccccc2c1Cl)C[C@@H]1CCOC1 670473649 IBWGACSYSMPXLU-NSHDSACASA-N 278.783 3.290 0 50 CGAA CCc1ccc(CNCc2cccc(CO)c2)s1 66594067 MOEQPCLBFPCWGG-UHFFFAOYSA-N 261.390 3.093 0 50 CGAA CSc1cccc(CNCc2cnc(SC)n2C)c1 952867892 VLIJYKMXOVPGJA-UHFFFAOYSA-N 293.461 3.154 0 50 CGAA CCc1nsc(N2C[C@@H](c3ccccc3)OC[C@H]2C)n1 271316154 JQHYTOXRGWBRCY-YPMHNXCESA-N 289.404 3.067 0 50 CGAA COc1ccc(CC(C)(C)NC(=O)c2ccoc2)cc1 189149175 NKWMDPNASHMEOY-UHFFFAOYSA-N 273.332 3.039 0 50 CGAA c1cnc(Oc2cccc(OCC[C@@H]3CCCO3)c2)nc1 189268627 BAPBYZSNJKTIAT-ZDUSSCGKSA-N 286.331 3.217 0 50 CGAA C[C@H]1COCC[C@@H]1c1nc(Cc2ccc(Cl)cc2)no1 194893192 SPWRPWVDKSKRRC-GWCFXTLKSA-N 292.766 3.454 0 50 CGAA O=C(c1ccncc1Cl)N1CC[C@H]1c1ccc(F)cc1 1641046380 KCEFSRCBJVMIIY-AWEZNQCLSA-N 290.725 3.461 0 50 CGAA C[C@H](c1nccs1)S(=O)(=O)C[C@@H]1CC[C@@H]2C[C@@H]2C1 1615550615 LGRDYYKFIVHZLM-KKOKHZNYSA-N 285.434 3.055 0 50 CGAA Cc1cccc(C)c1OCC(=O)Nc1ccccc1F 118044 CTGAFTRKDYGJGV-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA O=C1OCCCCC=CCCCCOC(=O)C23CC1(C2)C3 1501069318 MTGLKQFFEPERPQ-UHFFFAOYSA-N 292.375 3.154 0 50 CGAA O=Cc1cccn1-c1cccc(Br)c1 269094 BCLBPUKQECPNHS-UHFFFAOYSA-N 250.095 3.052 0 50 CGAA in-vitro CSc1cccc(CN(C)c2nccnc2C)c1 1704310160 PRTFHCSLJQPPCK-UHFFFAOYSA-N 259.378 3.143 0 50 CGAA CCOC(=O)C(C)(C)c1csc(-c2ccccc2N)n1 242047842 VQOPJEKDKTZQJG-UHFFFAOYSA-N 290.388 3.233 0 50 CGAA C[C@]12C[C@H]1CN(C(=O)c1cc3ccccc3s1)C2 1772815680 XUPZDPIGRYJMCX-XHDPSFHLSA-N 257.358 3.383 0 50 CGAA CCSCc1nnc2sc(-c3ccccc3C)nn12 1772491339 BBQIKAUQQKWOEY-UHFFFAOYSA-N 290.417 3.414 0 50 CGAA CCc1ccc2[nH]c(O)c(-c3ccccc3)c(=O)c2c1 5799775 BDDZWCQQOAUPRG-UHFFFAOYSA-N 265.312 3.463 0 50 CGAA CNc1ccc(Br)cc1Br 12956333 JZKJYNKHXCSGFX-UHFFFAOYSA-N 264.948 3.253 0 50 CGAA O=C(Nc1ccccc1)OC[C@H]1CCCN2CCCC[C@@H]12 13118650 OVSLXLJKOJXULE-ZBFHGGJFSA-N 288.391 3.500 0 50 CGAA CCc1ccc(O[C@@H](C)C(=O)N2CCC[C@H](C)C2)cc1 13331837 QACFCEWQJYSZOI-KBPBESRZSA-N 275.392 3.275 0 50 CGAA CC(C)(C)OC(=O)CCCCC(=O)OC(C)(C)C 14438477 QSVAYRBPFFOQMK-UHFFFAOYSA-N 258.358 3.230 0 50 CGAA COc1ccccc1OCCCN1CC[C@H](C)[C@@H](C)C1 16527122 UGXGDJLLVSDCMC-GJZGRUSLSA-N 277.408 3.442 0 50 CGAA COc1ccc(CNc2cc(C(=O)O)ccc2C)cc1 16578631 TWOXIILSJYCJJA-UHFFFAOYSA-N 271.316 3.314 0 50 CGAA COc1cc(C=O)cc(OC)c1OCc1ccccc1 2171673 AGQUHZIDRBKPNN-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA in-vitro C[C@H]1CC[C@@H](C)N1C(=O)NCc1cc2ccccc2[nH]1 131287913 OAJWBNJHOVWXSH-TXEJJXNPSA-N 271.364 3.250 0 50 CGAA CC[C@H]1CCN1C(=O)c1ccc2nc(C(F)F)[nH]c2c1 561941751 YGHKUDABGGDEGO-VIFPVBQESA-N 279.290 3.125 0 50 CGAA CC(C)[C@H](C)NC(=O)c1cccc([C@H]2CCCN(C)C2)c1 856728424 SCEJYQDITYENBE-YOEHRIQHSA-N 288.435 3.270 0 50 CGAA C[C@H](NCc1ccc2c(c1)CCC2(C)C)c1cncn1C 1875299313 HJUOZEQGSUWNSA-ZDUSSCGKSA-N 283.419 3.495 0 50 CGAA C=CC(=O)N(Cc1ccc(F)c(F)c1)CC1(SC)CC1 1875374469 RRZJKSRGAVHVPP-UHFFFAOYSA-N 297.370 3.375 0 50 CGAA C=CC(=O)N1CCCC[C@@H]1Cc1ccccc1Cl 888098603 LVIIMJDKNNTXGR-CYBMUJFWSA-N 263.768 3.450 0 50 CGAA Cc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)c1 251192589 OEUFTARCSHCSAU-XHSDSOJGSA-N 273.376 3.213 0 50 CGAA CSCC1CCN(Cc2nccn2C(C)C)CC1 252501507 UGRNBEQDLNBXAP-UHFFFAOYSA-N 267.442 3.039 0 50 CGAA CCc1nc(-c2ccc(C(F)F)cc2)[nH]c(=O)c1C 150317670 YUOLTRTVQISABG-UHFFFAOYSA-N 264.275 3.245 0 50 CGAA NCCN(Cc1ccc2ccccc2c1)CC(F)(F)F 713338964 JKKMKBHBJUZAGD-UHFFFAOYSA-N 282.309 3.163 0 50 CGAA c1ccc(CSc2ncnc3ccccc23)nc1 24746 JJHWTLRXXMMLLF-UHFFFAOYSA-N 253.330 3.317 0 50 CGAA COc1nc(C)ccc1-c1noc(-c2ccccc2F)n1 498601 ULLDXHOTJUEGEX-UHFFFAOYSA-N 285.278 3.255 0 50 CGAA C[C@@H]1Cn2c(nnc2-c2cc3ccccc3cc2O)S1 12467695 QTSVSHZDVQRJCV-SECBINFHSA-N 283.356 3.298 0 50 CGAA Cc1cccc([C@@H](N[C@@H]2CC3CCC2CC3)C(=O)O)c1 2325803545 NEFMPHFPBHJBRQ-BCAXMMLOSA-N 273.376 3.289 0 50 CGAA CC(C)Cc1nnc(NC(=O)c2cccc(F)c2)s1 74208 JZYGXLDMHOFBFK-UHFFFAOYSA-N 279.340 3.128 0 50 CGAA C[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O 294743 GSEDOKJYMYFOSX-LLVKDONJSA-N 251.285 3.044 0 50 CGAA O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccccc1 383494 BWYPGLCNYADNPO-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)[C@H]1C[C@H]1c1ccccc1 461251 YJFAKJDQBVTXBU-GJZGRUSLSA-N 295.338 3.200 0 50 CGAA CNc1ccccc1C(=O)OCC(=O)c1ccc(C)cc1 482297 IKGQFVYWUCKGEP-UHFFFAOYSA-N 283.327 3.076 0 50 CGAA COc1ccc(CCN[C@H](C)Cc2ccc(OC)cc2)cc1 757563 CSCVPHQCJHHRLK-OAHLLOKOSA-N 299.414 3.467 0 50 CGAA CC(=O)c1ccccc1NC(=O)c1ccccc1F 1741022 AXEWCJPQBRCKEB-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA N[C@H](CC(=O)O)c1ccc(F)c(Oc2ccccc2)c1 2582502 SROFHNFFYQDGKB-CYBMUJFWSA-N 275.279 3.093 0 50 CGAA CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 3426709 KRRFZWKOZBKEST-UHFFFAOYSA-N 299.326 3.455 0 50 CGAA O=C(Cc1ccoc1)N1CCC(CC(F)(F)F)CC1 341804286 CAFLEGOHHZVXAN-UHFFFAOYSA-N 275.270 3.013 0 50 CGAA COc1cc2c(c(OC)c1)[C@@H](c1ccc(C)cc1)CC(=O)N2 4489014 IDNVRCOCOQZGMI-CQSZACIVSA-N 297.354 3.486 0 50 CGAA O=C(CCN1CCc2ccccc2C1)Nc1ccccc1 4724883 HYQLDXYGOJREDF-UHFFFAOYSA-N 280.371 3.074 0 50 CGAA FC(F)(F)c1cccc(-n2nnc(-c3ccccc3)n2)c1 4866986 XBRKABLTRVYUAV-UHFFFAOYSA-N 290.248 3.348 0 50 CGAA CSc1ccccc1N(C)C(=O)c1cncc(F)c1 133551164 ZSOKOYQQLRSSSD-UHFFFAOYSA-N 276.336 3.219 0 50 CGAA Cc1cc(Cl)cc(C)c1OCCOCCN1CCCC1 23549831 LVZXKICVTZNPIF-UHFFFAOYSA-N 297.826 3.448 0 50 CGAA O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1 114182819 SOBIWLIICMUXJK-INIZCTEOSA-N 251.329 3.175 0 50 CGAA CCN1CCN(CCCCOc2cccc(Cl)c2)CC1 20389760 VYXWUJUSJSPXAN-UHFFFAOYSA-N 296.842 3.137 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](Oc2ccccc2)C1 117050174 OCZCCXARUXEYGO-ZDUSSCGKSA-N 263.337 3.075 0 50 CGAA CC[C@H](C)C(=O)N[C@H](C)[C@@H]1CCN(Cc2ccccc2)C1 352597437 IUUMEAJQFVGVKG-ZMSDIMECSA-N 288.435 3.059 0 50 CGAA C[C@@H](c1ccc(-c2ccnc(N)c2)cc1)N1CCCC1 216460575 ODJWYOMDVPBVAV-ZDUSSCGKSA-N 267.376 3.488 0 50 CGAA O=C(Nc1ccc(Cl)nc1)c1noc2c1CCCCC2 124987988 HMGFWRHBIUYEFD-UHFFFAOYSA-N 291.738 3.244 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)NC1CCCCC1 71385301 QSWMQMLJKASHFP-UHFFFAOYSA-N 269.747 3.471 0 50 CGAA Cc1ccc(-c2noc([C@H]3C[C@H]4C=C[C@H]3C4)n2)cn1 333712868 SOMJVAJJESVDHJ-GVXVVHGQSA-N 253.305 3.120 0 50 CGAA CN(C)[C@H]1CCN(Cc2cccc(OC3CCCC3)c2)C1 216480150 ZQPDXZIAGUZDAW-INIZCTEOSA-N 288.435 3.144 0 50 CGAA CCc1nc(NCCCOC)c2cc(C)sc2n1 41090645 KDQIYAOPJBPHDP-UHFFFAOYSA-N 265.382 3.011 0 50 CGAA Brc1ccc(COC2CCOCC2)cc1 49601216 UEZOWZMPPATEKU-UHFFFAOYSA-N 271.154 3.145 0 50 CGAA Cc1ccc(C)c(CN2CCN(c3ccccc3)C(=O)C2)c1 82109614 JTFDNADKRGIWQU-UHFFFAOYSA-N 294.398 3.152 0 50 CGAA C[C@H]1CN(C(=O)c2ccccc2OC2CC2)CCC1(F)F 291042101 WTJGOCUCKPNAGA-NSHDSACASA-N 295.329 3.345 0 50 CGAA O=C(NCC1=CCCCC1)c1cccc(-c2cncnc2)c1 426596469 IXHGWJGEUUCTLD-UHFFFAOYSA-N 293.370 3.374 0 50 CGAA Cc1cnc(C(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3)C2)o1 291876322 WYUUTPIAALEFPX-TZMCWYRMSA-N 288.322 3.188 0 50 CGAA COc1ccc(C)nc1-c1ccc(OC)c(OC)c1OC 426548958 YYZRKDAEHKIQPG-UHFFFAOYSA-N 289.331 3.091 0 50 CGAA Cn1ncc2cc(C[C@H]3COc4ccccc4C3)ccc21 91391038 UHEQSQGXCWFKMV-CQSZACIVSA-N 278.355 3.367 0 50 CGAA Cc1ncoc1C(=O)N(C)Cc1cc2ccccc2s1 97551257 FEDWXBQBUGPOSN-UHFFFAOYSA-N 286.356 3.470 0 50 CGAA CC(C)(C)CC(=O)Nc1cncc(Br)c1 144711720 NSHIJWZNMMEKJA-UHFFFAOYSA-N 271.158 3.219 0 50 CGAA COc1ccc(-c2ncccc2C(=O)N2CCCC2)cc1C 97551423 SPYPHEBSBLLDIR-UHFFFAOYSA-N 296.370 3.302 0 50 CGAA CCCCNS(=O)(=O)c1cc(C)c(Cl)cc1Cl 231418599 GOSAWKPTXHASRH-UHFFFAOYSA-N 296.219 3.380 0 50 CGAA CCc1nc(CC[C@@H]2COc3ccccc3O2)ncc1C 243956782 CDUYQLCYRWDINZ-CYBMUJFWSA-N 284.359 3.120 0 50 CGAA COc1cc(C(C)C)c2c(O)nc(Cl)nc2c1 498049306 GUHZAJHOLVAWRT-UHFFFAOYSA-N 252.701 3.121 0 50 CGAA Cc1nccn1CC[C@@H](NC1CCOCC1)c1ccccc1 584896188 IPYQAFXIKRYTGZ-GOSISDBHSA-N 299.418 3.092 0 50 CGAA COCc1nc(-c2c[nH]c3ccccc23)nn1C(C)(C)C 670450438 DUIZFCYRUMEPGF-UHFFFAOYSA-N 284.363 3.328 0 50 CGAA COC(=O)/C=C(/C)c1ccc(Br)c(F)c1 757192770 UPPGXXBNGFPAJK-ALCCZGGFSA-N 273.101 3.165 0 50 CGAA COC1(C(=O)N[C@H](C)c2ccc(F)cc2Cl)CCC1 273227406 RDTHQUOWKMFGQA-SECBINFHSA-N 285.746 3.225 0 50 CGAA c1ccc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)nc1 275683077 WKKXBLAVFWMJGY-INIZCTEOSA-N 282.391 3.021 0 50 CGAA COc1cc(NCc2cnn(C(C)C)c2)ccc1F 189573517 YIQWIBPNGRIHJK-UHFFFAOYSA-N 263.316 3.224 0 50 CGAA Cc1ccccc1CNc1ncnc(-c2ccccc2)n1 1184571635 BWYZEHVSXRCULW-UHFFFAOYSA-N 276.343 3.459 0 50 CGAA O=C(c1cc[nH]c1)N(C/C=C/c1ccccc1)C1CC1 1506408866 YHNLBDASUJDKEP-QPJJXVBHSA-N 266.344 3.333 0 50 CGAA CCc1cnc(C)nc1N[C@H](C)Cc1cccs1 1529144167 PKGJVBKSPPGAEC-SNVBAGLBSA-N 261.394 3.452 0 50 CGAA O=Cc1cc(Br)ccc1Sc1ccncn1 232467421 VDYAFHDKKSPRNO-UHFFFAOYSA-N 295.161 3.203 0 50 CGAA O=C(Cc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1 151345455 KRKZOXBRQRZATA-UHFFFAOYSA-N 293.794 3.054 0 50 CGAA Cc1cc2nc(NC(=O)C3CCOCC3)sc2cc1F 900772818 PCVPHSMXEANJIJ-UHFFFAOYSA-N 294.351 3.109 0 50 CGAA O[C@H](CN1CCC[C@H]1Cc1ccccc1Cl)C1CC1 838796691 KLZZHYBQKVWNIS-GOEBONIOSA-N 279.811 3.118 0 50 CGAA c1csc([C@H]2CCCCN2Cc2cscn2)n1 195364307 JSTIVJMEZDJZEN-LLVKDONJSA-N 265.407 3.327 0 50 CGAA O=C1CCC(c2ccccc2)=NN1c1ccccc1 4725059 NUPJVFNTHQXDSZ-UHFFFAOYSA-N 250.301 3.218 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1CCc2ccccc2C1 30916 IQPRGUXLQAUMAK-CQSZACIVSA-N 281.355 3.039 0 50 CGAA O=C(c1ccco1)N1CCC[C@@H](c2ccccc2)C1 177778 LHNXOHICBYMMGK-CQSZACIVSA-N 255.317 3.299 0 50 CGAA O=C(CC1CCCCC1)N1CCN(c2ccccc2)CC1 316736 QXEVEIYHSYQOPD-UHFFFAOYSA-N 286.419 3.306 0 50 CGAA CCc1cccc(NC(=O)COc2ccccc2)c1 476049 CVEIFNMXAKDUFP-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA Cc1ccc(-c2nc(NCCO)c3ccccc3n2)cc1 1775404 GPEYMWRSGAOPLG-UHFFFAOYSA-N 279.343 3.009 0 50 CGAA Cc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c(C)c1 4838764 KDOCVAUWOURVDB-GUYCJALGSA-N 297.354 3.470 0 50 CGAA CCn1c2ccccc2c2cc(CNC[C@H](C)O)ccc21 4942792 FPTCVGWGLCWRBK-ZDUSSCGKSA-N 282.387 3.285 0 50 CGAA CN(C(=O)c1ccc(Br)o1)C1CCCCC1 6690851 BTKIOVKUFUJDTA-UHFFFAOYSA-N 286.169 3.447 0 50 CGAA CCOc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@@H]3C2=O)cc1 100633882 UOYLIBCQUVINRK-HOTGVXAUSA-N 299.370 3.321 0 50 CGAA Cc1nccc(NC(=O)[C@@H]2CC(C)(C)Oc3ccccc32)n1 415184564 HWLRIPOTMDKINU-CYBMUJFWSA-N 297.358 3.068 0 50 CGAA C[C@H]1CCCN(C(=O)[C@H](C)Oc2ccccc2Cl)C1 53908405 IIEGVXPQSUYZHT-RYUDHWBXSA-N 281.783 3.366 0 50 CGAA Cc1ccccc1N1CCN(Cc2cccc(F)c2)CC1 55542985 BSSLLOFOPDYIHR-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA CC(=O)c1cccc(-n2c(CCCO)nc3ccccc32)c1 65454437 WQVSWDBOJBROGM-UHFFFAOYSA-N 294.354 3.153 0 50 CGAA c1ccc([C@@H](CCNC2CCNCC2)c2ccco2)cc1 65406701 UJHJMEYZFDJRIE-QGZVFWFLSA-N 284.403 3.143 0 50 CGAA CCOC(=O)c1ccc(N2CCc3ccccc3[C@@H]2C)nc1 425225047 FPZDMQCYMFEBKJ-ZDUSSCGKSA-N 296.370 3.382 0 50 CGAA CC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1 385995 ZYGYUTDWDSWBHQ-LLVKDONJSA-N 260.318 3.039 0 50 CGAA c1ccc2c(c1)CCO[C@H]2CNc1ccc2cc[nH]c2n1 72124244 LVUZRDVPPKOKOH-HNNXBMFYSA-N 279.343 3.289 0 50 CGAA COc1ccc(NC(=O)Oc2ccccc2)cc1OC 5745666 VNUDYKVPXJWTRV-UHFFFAOYSA-N 273.288 3.315 0 50 CGAA C[C@H]1CN(C)C(=O)C1(c1ccccc1)c1ccccc1 33648408 ZPRNVLOIRXXUNY-AWEZNQCLSA-N 265.356 3.081 0 50 CGAA Cc1nc(Nc2ccc(Cl)cc2Cl)[nH]c(=O)c1C 72406623 WWIDBHPOQVFWKA-UHFFFAOYSA-N 284.146 3.437 0 50 CGAA NCc1cccc(-c2nccc(CCC(F)(F)F)n2)c1 71771483 MTMSJKBBFKIZPQ-UHFFFAOYSA-N 281.281 3.097 0 50 CGAA CNC(=O)c1ccc(OC)c(-c2cccc3cnccc23)c1 426641525 MEBYVIGPXILTEO-UHFFFAOYSA-N 292.338 3.270 0 50 CGAA CC(C)c1cc(-c2nc(-c3cn4ccccc4n3)no2)on1 96151138 WEXLTMMDRNDRHU-UHFFFAOYSA-N 295.302 3.163 0 50 CGAA Cc1nc(N(C)CCC[C@@H]2CCCO2)c2sccc2n1 91713204 MZHPVOSFXAIIHB-GFCCVEGCSA-N 291.420 3.395 0 50 CGAA CC(C)C1(NC(=O)Cc2c[nH]c3cc(F)ccc23)CC1 293841162 FMBLOEQTGVCLBU-UHFFFAOYSA-N 274.339 3.154 0 50 CGAA CO[C@@H](C)c1ccc(-c2ncc(C)c(N(C)C)n2)cc1 97468170 DSAYHVINVROKMN-LBPRGKRZSA-N 271.364 3.225 0 50 CGAA COCCn1cncc1CN(C)[C@H]1CCCc2ccccc21 240163627 JCVXNBNJSKWZBW-SFHVURJKSA-N 299.418 3.039 0 50 CGAA Fc1cccc(-c2cc(CN[C@H]3CCCSC3)on2)c1 534669252 IWUKXDWXHKNVHS-ZDUSSCGKSA-N 292.379 3.466 0 50 CGAA Cc1c(CN(C)C[C@H]2CCOC2)[nH]c2ccc(F)cc12 823701062 CWPHPTHXSHQLHP-GFCCVEGCSA-N 276.355 3.084 0 50 CGAA CCCSc1ccc(NC(=O)[C@]2(C)CCCN2)cc1 952967618 BEOGGIISAKFGIL-HNNXBMFYSA-N 278.421 3.269 0 50 CGAA CC(=O)c1cccc(-c2ccc(F)c(C(=O)O)c2)c1 65350495 HLGJEERINMQHRG-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro CC1(C)CCC(SCCN2CCOCC2)CC1 170600466 MOWYBOLPGAOTOU-UHFFFAOYSA-N 257.443 3.021 0 50 CGAA O=C(Nc1ccc(F)cn1)NC1(c2ccccc2)CCC1 187892466 TZYSVYWTFLQIAB-UHFFFAOYSA-N 285.322 3.422 0 50 CGAA O[C@H]1CCC[C@H](CNCc2cccc(OC3CC3)c2F)C1 657373799 CERDTKQDCQFLGQ-JSGCOSHPSA-N 293.382 3.008 0 50 CGAA CC1(C)CCc2nnc(Cn3ccc4ccccc43)n2C1 1616038542 LVCXAWOAITWFLH-UHFFFAOYSA-N 280.375 3.254 0 50 CGAA CC(C)n1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c1N 120649878 CTFQNNRVICDBKH-UHFFFAOYSA-N 296.733 3.091 0 50 CGAA Clc1nc(Cl)c2c(n1)CCN(Cc1ccccc1)C2 30678401 VYVJHDWZXQWAFS-UHFFFAOYSA-N 294.185 3.342 0 50 CGAA in-vitro CC(C)c1nsc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)n1 230128857 UEEBXLODBGXUPL-AXFHLTTASA-N 267.398 3.031 0 50 CGAA O=Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2 5370599 ALIOBVVJFQLGQC-UHFFFAOYSA-N 269.256 3.087 0 50 CGAA Cc1cc(C)c(C)c(OCCN2C[C@H](C)O[C@H](C)C2)c1 13153592 GPQPTBDIBGCOCI-GASCZTMLSA-N 277.408 3.100 0 50 CGAA CCC[C@@H](C)n1ncc2[nH]c(-c3cccc4nonc34)nc21 19758018 GKZATDNTICIXQI-SECBINFHSA-N 296.334 3.324 0 50 CGAA C[C@H]1C[C@@H](C(=O)N[C@H](C)c2cccc3ccccc23)CCN1 262412412 PLLPKUFSZTVBTH-LZWOXQAQSA-N 296.414 3.405 0 50 CGAA O=C(O)C1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1 32918912 WOIDSYAPXMRFFF-UHFFFAOYSA-N 292.766 3.118 0 50 CGAA in-vitro CCC(CC)N(CC)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C 1875294716 UQXDWXQNGAADQP-WDEREUQCSA-N 293.411 3.083 0 50 CGAA O=C1NCCOc2ccc(-c3ccc4ccncc4c3)cc21 1875349832 OSIHIDMZBXYXPG-UHFFFAOYSA-N 290.322 3.024 0 50 CGAA N[C@H](CO)c1cccc(-c2ccccc2C(F)(F)F)c1 1875353789 GILCNGCOGBXXKC-CQSZACIVSA-N 281.277 3.365 0 50 CGAA Oc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1 4693272 WUNNLMRNOJZGQB-UHFFFAOYSA-N 268.272 3.280 0 50 CGAA in-vitro CO[C@H]1CCC[C@@H](NCCOc2ccc(F)cc2)CC1 885915986 KGLAAPNORQKVQJ-CABCVRRESA-N 281.371 3.142 0 50 CGAA CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 7295 QIALRBLEEWJACW-INIZCTEOSA-N 296.326 3.064 0 50 CGAA fda O=C(Nc1ccc(Cl)cc1)Nc1nccs1 46014 KPRKVTCHPGWYQW-UHFFFAOYSA-N 253.714 3.441 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1 242139 KUIKSKFUTILMHB-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA C[C@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1 318330 GDAVECVUNPFRFG-LBPRGKRZSA-N 257.308 3.246 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1Cl 453179 WUGWZLQCJSHXHL-GFCCVEGCSA-N 289.762 3.424 0 50 CGAA Cc1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1 617989 UGGNFHJMQWCSSB-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA O=C1C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 2854944 SKHKUQDIOKDKRJ-UHFFFAOYSA-N 289.693 3.209 0 50 CGAA COc1cccc(OCCOc2ccc(C)cc2)c1 2984351 MGHXNMHBEQYYKO-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA O=C(O)c1cn(CCOc2ccccc2)c2ccccc12 4854679 BGDKMBQROLXYRL-UHFFFAOYSA-N 281.311 3.419 0 50 CGAA C[C@H](NC(=O)CN(C)C1CCCCC1)c1ccccc1 6566718 JTEZTGWSTKDUGH-AWEZNQCLSA-N 274.408 3.128 0 50 CGAA CCCN1CCC(NC(=O)Nc2cc(C)ccc2C)CC1 6698842 WVGCKCXUPSORNK-UHFFFAOYSA-N 289.423 3.299 0 50 CGAA CC(C)C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1 9343676 PKUOPXGCCHSLHU-UHFFFAOYSA-N 295.342 3.162 0 50 CGAA CSC(C)(C)CN[C@H](C)Cc1ccc(O)cc1 133987243 REZITOPCMWCHPO-LLVKDONJSA-N 253.411 3.054 0 50 CGAA CC[C@H](C)c1ccc(OCCN2CCN(CC)CC2)cc1 20390509 DLXYBNFBIUNOOD-INIZCTEOSA-N 290.451 3.216 0 50 CGAA Cc1nc2ccc(NC(=O)NCc3ccco3)cc2nc1C 22310729 NJAXZOYZFQIGKS-UHFFFAOYSA-N 296.330 3.161 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1N2 409419145 XMDAGOUYLXBOMK-UHFFFAOYSA-N 288.391 3.424 0 50 CGAA COc1ccc(-c2ccccc2CCN)c2cccnc12 67446649 DRJKBPPHCCKJSN-UHFFFAOYSA-N 278.355 3.412 0 50 CGAA O=C(Nc1cccc2ccccc12)N1CCN2CCC[C@@H]2C1 215134 OUODWPKDKDIYEI-OAHLLOKOSA-N 295.386 3.152 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 1009305 CEXYJRSIBLKFIX-UHFFFAOYSA-N 287.384 3.055 0 50 CGAA O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)nc1 35630091 UZTLKBORYPDIRC-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA in-vitro COc1cccc(N2CCN(C3CCC(C)CC3)CC2)c1 4980299 WPVOPFMOQURPMZ-UHFFFAOYSA-N 288.435 3.396 0 50 CGAA CCn1ncc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C 6490083 PXXNLDIMRBFQNA-UHFFFAOYSA-N 287.407 3.366 0 50 CGAA CCc1c(C)nc2nc(C)nn2c1NC1CCCCC1 6744082 FCJLIAUFHDSZON-UHFFFAOYSA-N 273.384 3.048 0 50 CGAA CC(C)[C@@H]1C[C@@H](CC(=O)N2C[C@H](C)CC[C@@H]2C)CCO1 359067579 KWCPHBCXIBQILS-UGUYLWEFSA-N 281.440 3.475 0 50 CGAA CN(C)CC[C@@H]1CCCCN1Cc1cc2ccccc2n1C 72418045 LPFIXPOWIMVOSC-KRWDZBQOSA-N 299.462 3.485 0 50 CGAA CC(C)N(C(=O)c1ccccc1-c1ncccn1)C(C)C 32587265 CEZCTZYTQANJMX-UHFFFAOYSA-N 283.375 3.403 0 50 CGAA Cc1ccc(NC(=O)N2CC(C3CCCC3)C2)nc1 336368169 AYFHBADPLYKPPX-UHFFFAOYSA-N 259.353 3.044 0 50 CGAA Cc1ccc(C)c(C(=O)NC[C@H]2CCCn3cc(C)nc32)c1 336529690 DDWTYTFZGTZLAH-OAHLLOKOSA-N 297.402 3.116 0 50 CGAA Cc1ncccc1NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1 175193775 BLFFRIXGIOLRTF-UHFFFAOYSA-N 296.305 3.172 0 50 CGAA CCCc1cc(-c2ccc(OCCOC)cc2)nc(C)n1 426383139 NOBJRNVTCHYEQE-UHFFFAOYSA-N 286.375 3.430 0 50 CGAA Cc1nc(-c2cc(Cl)cn2C)n(C(C)(C)C)n1 96131130 PJIZKQXCLYYQOO-UHFFFAOYSA-N 252.749 3.000 0 50 CGAA CCOC(=O)c1cccc(Cl)c1Br 95915986 TYIFFCZRIWXIBT-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA CC(=O)N[C@@H]1CCCN([C@@H](C)c2cccc(Cl)c2)C1 249747717 ABNDKDIVAHVEIP-XHDPSFHLSA-N 280.799 3.002 0 50 CGAA CC[C@@H](NC1CCN(Cc2ccco2)CC1)c1ccccn1 534589094 IMXALGAWDATVSU-QGZVFWFLSA-N 299.418 3.380 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CC=C[C@H]2C(C)C)c1 299764928 WZKDXWAZXVNQGL-HNNXBMFYSA-N 272.348 3.318 0 50 CGAA CC1(C)C[C@]1(CNc1ncc(F)cn1)c1ccccc1 952990811 TYHNEBWBJCSTAN-INIZCTEOSA-N 271.339 3.396 0 50 CGAA CC1(C)COc2cccc(Br)c2OC1 74937877 NTCSQNMVAOFCRL-UHFFFAOYSA-N 257.127 3.247 0 50 CGAA in-vitro Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1 268100736 WZDZOAZUQWZFPQ-OAHLLOKOSA-N 284.334 3.159 0 50 CGAA Cc1cnc(SC[C@H]2CCC[C@H](C)C2)nc1O 582976892 XFCAEZNZTWDIJO-ONGXEEELSA-N 252.383 3.409 0 50 CGAA Cc1cc(C)c2c(c1)CC[C@@H]2N[C@H]1CCN(C2CC2)C1 655717040 SYMDAOGRSPRLRZ-RDJZCZTQSA-N 270.420 3.117 0 50 CGAA C1CCC2(CC1)C[C@@H]2CNC1CSCCSC1 1506401817 ODEYSHFOJQMTOC-GFCCVEGCSA-N 271.495 3.395 0 50 CGAA CCc1cnc(C)nc1N[C@@H](C)Cc1cccs1 1529144166 PKGJVBKSPPGAEC-JTQLQIEISA-N 261.394 3.452 0 50 CGAA CN(C(=O)c1sccc1Cl)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529161807 QQJUYUAOLKXZPJ-DTIDVZRVSA-N 299.823 3.023 0 50 CGAA CCOC(=O)c1sc(C=Cc2cncs2)nc1C 1857532500 LLFJBAKEJCJQQK-UHFFFAOYSA-N 280.374 3.255 0 50 CGAA Nc1c(Cl)cc(I)cc1Cl 2031386 IVCYDUGLECLFHS-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA in-vitro CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O 5215139 ABOWGRYFQZLIFK-LWGDNYCUSA-N 259.330 3.299 0 50 CGAA CC[C@H](C)NC(=O)c1cccc(NC(=O)c2ccco2)c1 12138359 KYPBEHZGDYOICF-NSHDSACASA-N 286.331 3.060 0 50 CGAA CSCC(=O)N1CCC[C@@H](Nc2ccc(C)c(C)c2)C1 12304902 GAOXLJJHUBFNSL-OAHLLOKOSA-N 292.448 3.069 0 50 CGAA Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)[nH]n1 13543662 MOZOOFLWQXDTSP-UHFFFAOYSA-N 280.784 3.489 0 50 CGAA FC(F)(F)CCOc1ccc(C(F)(F)F)cn1 169725721 SJRFTBKLLIOXLI-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA CN1CC[C@@H](n2ccnc2-c2csc3ccccc23)C1=O 1857674980 GKJKYJQMMHUOBV-CYBMUJFWSA-N 297.383 3.168 0 50 CGAA C[C@H](OC[C@@H]1CCCCO1)c1nc(-c2ccsc2)no1 109478887 BTXNPCSTIJYJQG-JQWIXIFHSA-N 294.376 3.445 0 50 CGAA Cc1oncc1-c1csc(-c2ccccc2O)n1 225411539 HAHWOXLWWCWAJA-UHFFFAOYSA-N 258.302 3.479 0 50 CGAA CC(C)(C)OC(=O)Nc1cccnc1Br 4352714 QYWNZOFKKFIZAL-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA in-vitro CC[C@@H](C)C[C@H](C)NC(=O)CCc1ccc(C(=O)O)cc1 263548640 VIKBZOLXXRMAHM-OLZOCXBDSA-N 291.391 3.258 0 50 CGAA O=C(c1cccc(Cl)c1)N1CCC(c2cnco2)CC1 1848593613 PSNWVTYPYGSXCR-UHFFFAOYSA-N 290.750 3.348 0 50 CGAA Cc1cc(NC[C@@H](C)c2ccccn2)c2c(C)noc2n1 1875286909 MJBJLASWAKXJEF-SNVBAGLBSA-N 282.347 3.450 0 50 CGAA CCOc1ccc(CN2CCN([C@@H](C)CC)CC2)cc1 19499937 WFGJOMJMGKTLPT-HNNXBMFYSA-N 276.424 3.001 0 50 CGAA O=C1CCC[C@@H](c2cn(-c3cc(F)cc(Cl)c3)nn2)C1 899745446 HETCQVUSMHPVDO-SECBINFHSA-N 293.729 3.287 0 50 CGAA COc1cc(CNC2CCC(C)CC2)cc(OC)c1 19918047 JVQSVRPYPHJCDS-UHFFFAOYSA-N 263.381 3.372 0 50 CGAA O=C(NCc1ccco1)C1(c2ccccc2)CCCC1 249409 UYHUDHREVYGIJR-UHFFFAOYSA-N 269.344 3.408 0 50 CGAA Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)cc1 275207 LHBHESWJRRHZGU-UHFFFAOYSA-N 292.338 3.222 0 50 CGAA COc1nc(C)ccc1-c1noc(-c2ccccc2)n1 498633 LCWHSYBWXWBDDA-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccco1 618023 WZZSOQXHLDAKES-LLVKDONJSA-N 286.331 3.060 0 50 CGAA COc1ccc(CN2CCC[C@H](C)C2)c(OC)c1C 757374 CPZRJBXSFFVIST-LBPRGKRZSA-N 263.381 3.244 0 50 CGAA CCCc1ccc([C@@H](C)NC(=O)c2cc(C)on2)cc1 1003257 MVNNCCWMKCQAFY-GFCCVEGCSA-N 272.348 3.427 0 50 CGAA Cc1ccc(Cl)cc1N1CCN(C(=O)C(C)(C)C)CC1 1357214 XGMCTVQTVGWACM-UHFFFAOYSA-N 294.826 3.343 0 50 CGAA Cc1ccccc1OCCCC(=O)NCc1ccco1 1772494 KAPSJWQZNXVRPL-UHFFFAOYSA-N 273.332 3.063 0 50 CGAA CC(C)=CCCc1nc(-c2ccccc2)nn1C[C@H](C)O 2356159006 HZVOZQPSUWQKHU-AWEZNQCLSA-N 285.391 3.225 0 50 CGAA Cc1cc(CCc2ccc(F)cc2)nc(Cl)n1 2541716 VALSYGYSZKIHMQ-UHFFFAOYSA-N 250.704 3.363 0 50 CGAA COc1cnccc1-c1ccc(C(=O)N[C@@H]2C=CCC2)cc1 2356161622 BWXIMEZRQVIJGJ-OAHLLOKOSA-N 294.354 3.206 0 50 CGAA CC1(C)[C@H](C(=O)Nc2ccccc2)CC[C@]1(C)C(=O)O 6492315 OUERZMHYXITZFA-BLLLJJGKSA-N 275.348 3.152 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C 6706553 YCPPGERVRLWRMA-UHFFFAOYSA-N 297.326 3.382 0 50 CGAA Cc1cccc(CC(=O)N[C@H](C)c2ccccc2)c1 6742026 CMNGLNDYOFLJQW-CQSZACIVSA-N 253.345 3.415 0 50 CGAA C[C@H](NC(=O)Cc1ccccc1Cl)c1ccncc1 7184339 QWQIOHNCDKRRPZ-NSHDSACASA-N 274.751 3.155 0 50 CGAA CC(C)(C)OC(=O)Cc1cccc(Br)c1 68813155 IUQYZZLJRJUKIH-UHFFFAOYSA-N 271.154 3.333 0 50 CGAA NC(=O)CSc1ccc(/C=C/c2ccccc2)cc1 65395877 SKHPTVMBPBQGDS-VOTSOKGWSA-N 269.369 3.434 0 50 CGAA COCc1ccccc1NC(=O)c1cnn2ccc(C)cc12 347191871 JLWRHPRVZAQQDW-UHFFFAOYSA-N 295.342 3.041 0 50 CGAA Cc1ccc2nc(CCCN[C@@H]3CCSC3)[nH]c2c1C 67691423 ZVCOUSKGODAPDC-CYBMUJFWSA-N 289.448 3.207 0 50 CGAA NCc1cccc(C(=O)N[C@@H]2CCCc3cc(F)ccc32)c1 252508763 XSYNXQWNXNTIIL-QGZVFWFLSA-N 298.361 3.092 0 50 CGAA c1ccc(CNCc2ccc(-c3cncnc3)cc2)cc1 32561762 DNQRJNFSZUCZFJ-UHFFFAOYSA-N 275.355 3.433 0 50 CGAA Cc1cc(C)nc(SC[C@@H]2COc3ccccc3O2)n1 76385 FAWUNXVXUNCSCN-LBPRGKRZSA-N 288.372 3.026 0 50 CGAA CC(C)N(CC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)C1CCC1 230216958 WAIXOCPFCUJNSN-YCPHGPKFSA-N 280.456 3.190 0 50 CGAA Cc1cc(C[C@H](C)n2ccnc2-c2ccc(C)o2)[nH]n1 72410203 YLMGCLLZYZVHJF-NSHDSACASA-N 270.336 3.287 0 50 CGAA O=C(Nc1ccccn1)c1ccc(Br)s1 37867422 ARSRSRPOHCHKEI-UHFFFAOYSA-N 283.150 3.158 0 50 CGAA Cc1ccc(C(C)(C)NC(=O)C[C@H]2CCCC2=O)cc1 71775789 VJVLVZMUSNNLFA-CYBMUJFWSA-N 273.376 3.106 0 50 CGAA Cc1ccoc1CNC(=O)c1cc(F)c(O)c(Cl)c1 336142942 FNKBSYNPMRSKIH-UHFFFAOYSA-N 283.686 3.016 0 50 CGAA O=C(O)c1cc(-c2ccc(F)cc2)nn1Cc1ccccc1 44672156 JODKAKZJIOTZNE-UHFFFAOYSA-N 296.301 3.436 0 50 CGAA CC(C)NC[C@@H](O)COC(c1ccccc1)c1ccccc1 96027755 ACGVYTIEQFECFQ-GOSISDBHSA-N 299.414 3.152 0 50 CGAA Cc1c(CN2C(=O)c3cccc4cccc2c34)cnn1C 95383164 NGAKVOAHTCGKCI-UHFFFAOYSA-N 277.327 3.042 0 50 CGAA CCc1cnc(C)nc1C[C@H]1COc2ccccc2C1 91586834 KVJGAEXOIFTMFQ-ZDUSSCGKSA-N 268.360 3.141 0 50 CGAA COc1cccc([C@@H]2CCN2Cc2cncn2C2CC2)c1 244817170 SVKPAMLGCGNXTO-KRWDZBQOSA-N 283.375 3.174 0 50 CGAA Cc1c(F)cccc1NC(=O)N(C)C1CCSCC1 299776112 KKCRVEKBCWAWKM-UHFFFAOYSA-N 282.384 3.493 0 50 CGAA Cc1ccc2nc([C@@H](NC3CCOCC3)C(C)C)[nH]c2c1 584903047 HPNFJESRWYVIMN-INIZCTEOSA-N 287.407 3.337 0 50 CGAA Cc1nnc(NCc2ccc3ncn(C(C)C)c3c2)nc1C 1337252829 QVQIHTZWVHHNNU-UHFFFAOYSA-N 296.378 3.031 0 50 CGAA COCC[C@@H]1CCCN(C(=O)c2cccc(C)c2F)C1 244712748 KWHHJKXKYBWOAZ-ZDUSSCGKSA-N 279.355 3.023 0 50 CGAA COc1cccc(-c2cc(OC)cc(C(=O)O)c2)c1 65349969 KZTXLLYIVFEMLG-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro C[C@H]1COc2ccccc2CN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 272984077 QTCXFTLMNHEXTQ-YXWQFLTLSA-N 283.371 3.008 0 50 CGAA O=C1CCCN1CCCN[C@@H]1CCCCC12CCCCC2 170079233 OKJXYVXUAPJGSN-MRXNPFEDSA-N 292.467 3.482 0 50 CGAA CCO[C@H]1C[C@@H](N(C)C(=O)CC2CCCC2)C1(C)C 170636701 LRFAPZCWIMEYMN-KGLIPLIRSA-N 267.413 3.229 0 50 CGAA O=C(Nc1cccc(OC(F)(F)F)c1)c1ccco1 170741 PBZUSERVZUVUHL-UHFFFAOYSA-N 271.194 3.431 0 50 CGAA Cc1nnc(NC[C@H](C(C)C)N2CCCC2)c2ccccc12 1506418952 KZBLMLBEMKDVDA-QGZVFWFLSA-N 298.434 3.471 0 50 CGAA CC(C)n1nc2ccc(Br)cc2c1C(=O)O 221078587 PIASXPWSQNEPNK-UHFFFAOYSA-N 283.125 3.078 0 50 CGAA FC(F)(F)c1cccc(OC[C@H]2CCCCN2)c1 19841407 WMPHKVGGCCEZHM-LLVKDONJSA-N 259.271 3.226 0 50 CGAA in-vitro CCn1ccc2cc(CN3CCC[C@H]3C3(O)CC3)ccc21 1772814502 COGSVIKECRHIOP-KRWDZBQOSA-N 284.403 3.151 0 50 CGAA CC[C@H](C(=O)Nc1ccc(O)cc1C(=O)O)c1ccccc1 5049357 AIRJIRXAVZEBNN-ZDUSSCGKSA-N 299.326 3.223 0 50 CGAA Cc1cc(Nc2ccc(Br)cc2)ncn1 11902762 XPCJYZGTVXZRES-UHFFFAOYSA-N 264.126 3.291 0 50 CGAA CCOC(=O)c1ccc(NC(=O)Cc2ccccc2)c(C)c1 13613205 ZFSAVTHMSOBPEQ-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA COc1ccc(C[C@@H](C)NCc2ccccc2)cc1 4775007 CVGPWMGXKOKNFD-CQSZACIVSA-N 255.361 3.416 0 50 CGAA in-vitro COc1cc(OC)cc(C(=O)N(C)Cc2cccc(C)c2)c1 344930805 QBMXBWJGVUKDQR-UHFFFAOYSA-N 299.370 3.284 0 50 CGAA CCc1c[nH]ccc1=NC(=O)[C@@]1(c2ccccc2)CC1(C)C 668746932 ZPRUSZIYKMPBOQ-IBGZPJMESA-N 294.398 3.372 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)NC1CCCC1 438541 SEGKOQAMTOQPAL-UHFFFAOYSA-N 267.756 3.086 0 50 CGAA Cc1cn(C(C)C)cc1C(=O)NC[C@@H](CO)CC(C)(C)C 1875298258 UNFYYUUEYDRRTC-AWEZNQCLSA-N 294.439 3.152 0 50 CGAA COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)cc1 244561 UOIPJLJDLUDENQ-UHFFFAOYSA-N 286.327 3.138 0 50 CGAA biogenic CC(C)=C[C@H]1[C@@H](C(=O)NCCOc2ccccc2)C1(C)C 4717885 WXXUMYXATSQYMX-HOTGVXAUSA-N 287.403 3.420 0 50 CGAA C[C@H]1C[C@@H](CSc2nc3cncnc3s2)C[C@@H](C)O1 2325779882 MVWYHKYVNUNUOI-MYJAWHEDSA-N 295.433 3.382 0 50 CGAA Cc1ccc(NC(=O)CSc2ccccn2)cc1 55159 OVVZEAOHZNUNGM-UHFFFAOYSA-N 258.346 3.121 0 50 CGAA CCN(CC)c1ccc(C(=O)Nc2ccncc2)cc1 60760 TYWVYICBMNQXRC-UHFFFAOYSA-N 269.348 3.180 0 50 CGAA C[C@@H](NC(=O)c1ccc(F)cc1)c1nc2ccccc2n1C 200716 MBBKJIIKJVWVQS-LLVKDONJSA-N 297.333 3.203 0 50 CGAA COc1ccc([C@@H](O)[C@@H](C)c2nc3ccccc3n2C)cc1 239162 WDOUAFDJXYNQGM-PXAZEXFGSA-N 296.370 3.419 0 50 CGAA Cc1cc(OCC(=O)Nc2cccnc2)ccc1Cl 266865 RYNONQMLFWKAFJ-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA O=C(NC(=S)Nc1ccc(F)cc1)c1cccc(F)c1 361230 ATGUAYAYVMEAHN-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA O=C(NCCc1cccc(Cl)c1)c1ccccc1F 375385 JTJZXMDKILNZCN-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA O=C(NCc1cccs1)Nc1ccc(F)cc1 413877 KBXFIKYPXAKZTN-UHFFFAOYSA-N 250.298 3.209 0 50 CGAA Cc1ccc(N[C@@H](NC=O)C(Cl)(Cl)Cl)c(C)c1 442765 BZAXPKASKBNGMV-SNVBAGLBSA-N 295.597 3.158 0 50 CGAA CC[C@@H](C)c1ccc(OCC(=O)NCc2ccco2)cc1 505738 NWRJOAWDRGBEJJ-CYBMUJFWSA-N 287.359 3.488 0 50 CGAA O=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F 610226 MTFOYHAKUNDJEJ-UHFFFAOYSA-N 295.264 3.422 0 50 CGAA COC(=O)CC(=O)c1ccccc1Oc1ccccc1 2570581 UGFFEICICOBKHD-UHFFFAOYSA-N 270.284 3.225 0 50 CGAA CCCCC(=O)Nc1cc(OC)c(Cl)cc1OC 2745569 ZCDQBDACPJFKGH-UHFFFAOYSA-N 271.744 3.486 0 50 CGAA COc1ccc(C)cc1NC(=O)Nc1ccc(C)cn1 6715628 XRFXBAQHLIIKNN-UHFFFAOYSA-N 271.320 3.351 0 50 CGAA O=C(N[C@@H]1COc2ccccc21)c1ccc2ccccc2n1 58725902 LSSGRVLWKHDGDZ-MRXNPFEDSA-N 290.322 3.098 0 50 CGAA CCn1c(C)cc(C(=O)CSc2nnc(C)s2)c1C 9189712 GHSMYXYJAMFQQI-UHFFFAOYSA-N 295.433 3.260 0 50 CGAA Cc1ccc(NC(=O)c2ccccc2-c2ncc[nH]2)cn1 20598817 BJENMGCBBYWNJD-UHFFFAOYSA-N 278.315 3.032 0 50 CGAA COCC(=O)Nc1ccccc1-c1cccc2cnccc12 65466453 BXDKIRZVNOCHFQ-UHFFFAOYSA-N 292.338 3.487 0 50 CGAA O=C([C@@H]1CC=CCC1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 229334360 ZKPPRGJAAVKZFF-KZNAEPCWSA-N 299.414 3.457 0 50 CGAA Cc1nc(N(C)C[C@H](C)CN2CCCC2)nc2ccccc12 67955823 WFEPLLIWKXTTTJ-AWEZNQCLSA-N 298.434 3.106 0 50 CGAA Cc1cccc([C@H]2CCCN(Cc3ncc[nH]3)C2)c1 72478949 UEIRYOPILXFYNZ-HNNXBMFYSA-N 255.365 3.098 0 50 CGAA Cc1cc(Nc2ccc(Cl)cc2Cl)nc(N)n1 72442253 MSBKAWQHWHVNQO-UHFFFAOYSA-N 269.135 3.418 0 50 CGAA COC[C@@H]1CCCCN1Cc1cc(F)cc(Cl)c1 216392643 AUOBPQRGFVZVGI-AWEZNQCLSA-N 271.763 3.480 0 50 CGAA O=C(c1c(Cl)cncc1Cl)N1CCC12CCC2 334361367 IUONSUSLBIWLNT-UHFFFAOYSA-N 271.147 3.157 0 50 CGAA O=C(c1ccc(Cl)cc1F)N1CCC[C@H]1[C@H]1CCCO1 334346454 VZEQOIZHQMEOJF-UONOGXRCSA-N 297.757 3.263 0 50 CGAA O=C(c1cccc(-c2ccncc2)c1)N1CCCCC1 426677690 PGNWSIGGZNTJCT-UHFFFAOYSA-N 266.344 3.375 0 50 CGAA C[C@H](O)c1cccc(-c2cccc3c2OC(F)(F)O3)n1 426677892 XGBOLMAHQVQYPC-QMMMGPOBSA-N 279.242 3.123 0 50 CGAA CC[C@@H](NC(=O)c1ccc(C)n1C(F)F)c1ncc(C)[nH]1 426465460 NRSNQWRCUUOMRY-SNVBAGLBSA-N 296.321 3.104 0 50 CGAA CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3ccccc3O)[C@H]1[C@H]2C 239306060 GJLCIUAVBPZOAT-JCQOCUOUSA-N 288.387 3.291 0 50 CGAA CCNC(C)(C)C(=O)c1c(C)n(C)c2ccccc12 96027522 KKGPBMCPWMHQBK-UHFFFAOYSA-N 258.365 3.058 0 50 CGAA O=C(O)c1ccc(-c2n[nH]c(C3CCCCC3)n2)s1 534673014 PNKVHMHMYAISNY-UHFFFAOYSA-N 277.349 3.279 0 50 CGAA Cc1ccc(NC(=O)NCc2nccn2C)cc1C(C)C 299755689 BPCABCGYOYEXFV-UHFFFAOYSA-N 286.379 3.174 0 50 CGAA C=Cc1ccc(NC(=O)N2CC(N3CCCCC3)C2)cc1 299799027 UJGBACAIHFBKAS-UHFFFAOYSA-N 285.391 3.032 0 50 CGAA COCCCC1CCN(C(=O)c2ccncc2Cl)CC1 584887023 LVFBFIOTJHZRPR-UHFFFAOYSA-N 296.798 3.014 0 50 CGAA Cc1cc([C@H]2CCCN([C@H](C)c3ccncc3)C2)n[nH]1 685939591 UHYRDCILNLILQG-HIFRSBDPSA-N 270.380 3.054 0 50 CGAA CN1CC[C@@](C)(CNCc2ccc(-c3cccnc3)cc2)C1 952983715 QKSHVURROZPGAP-IBGZPJMESA-N 295.430 3.180 0 50 CGAA CN(CCO[C@H]1CCCCO1)Cc1cccc2[nH]ccc12 408514848 JVMWOLQCHIVVHH-KRWDZBQOSA-N 288.391 3.143 0 50 CGAA Clc1ccnc2cc(I)oc12 95708220 PKGHNVODAWDTEY-UHFFFAOYSA-N 279.464 3.086 0 50 CGAA in-vitro CCCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1 85471794 QZICTACJYTUCHC-UHFFFAOYSA-N 291.372 3.016 0 50 CGAA in-vitro COCCC(C)(C)CNC(=O)c1cc(C)cc(C)c1 185726198 AAENBJBSAHUDRV-UHFFFAOYSA-N 263.381 3.096 0 50 CGAA COc1cc(SC)ccc1N[C@H]1CCO[C@H](C)C1 278484982 PCZHHGDHQWYJGZ-MNOVXSKESA-N 267.394 3.397 0 50 CGAA Cc1cc(NC(=O)Nc2ccc3cnn(C(C)C)c3c2)[nH]n1 192244259 SISOFCOIPZLFFH-UHFFFAOYSA-N 298.350 3.293 0 50 CGAA C[C@@H](NCCC1CCOCC1)[C@@H](c1ccccc1)N(C)C 585117338 YSCUSPLUPRNRDZ-QAPCUYQASA-N 290.451 3.084 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@]12CCCC[C@H]1C2 693233459 QVGMUELXTWZRIM-TVQRCGJNSA-N 250.729 3.254 0 50 CGAA CCOC(C)(C)C(=O)Nc1onc(-c2ccccc2)c1C 1529098381 CPYYVCONUDSEKG-UHFFFAOYSA-N 288.347 3.404 0 50 CGAA Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1 147497112 TYOMRWOIRJDTDW-UHFFFAOYSA-N 279.679 3.192 0 50 CGAA COCc1nc(CN2CCC[C@@H]3CCC[C@H]32)cs1 230161591 ZSWKWKRREDMPJR-WCQYABFASA-N 266.410 3.054 0 50 CGAA CCN(CC)CCC[C@@H](C)NC(=O)NC1CCCCC1 5591586 YEQZUGWOEXKKRH-CQSZACIVSA-N 283.460 3.129 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 12138610 MWQSYEAXXZPTGI-UHFFFAOYSA-N 297.358 3.470 0 50 CGAA COc1cccc(C=O)c1OCc1cccc(F)c1 2558286 DIFKYPAPARPUJR-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro C[C@H](Sc1ccccn1)C(=O)N[C@H]1CCCC[C@H]1C 252214286 XFWSCPABAAMFKF-AGIUHOORSA-N 278.421 3.257 0 50 CGAA COc1cccc(C(=O)N[C@H]2CCc3ccccc32)c1OC 139415542 KLEJMDULRDGEBW-HNNXBMFYSA-N 297.354 3.121 0 50 CGAA Cc1cc(C)cc([C@H](C)NC2CC(C)(C(=O)O)C2)c1 902236684 VBIGRFAABABZGP-YGONEPDPSA-N 261.365 3.207 0 50 CGAA Cc1cncc([C@@H](C)N[C@H]2C[C@@](CN)(c3ccccc3)C2)c1 925887179 UPAFZJROAPDZKJ-LZQZEXGQSA-N 295.430 3.100 0 50 CGAA Cc1nsc(NC(=O)N2C[C@@H]3CCC[C@@H]32)c1Cl 1875257758 PEHOYZJVQUAKHR-YUMQZZPRSA-N 271.773 3.121 0 50 CGAA Cc1cn(C)nc1NCc1ccc(F)c(Cl)c1 657812552 PTSGIDAYVGPAJE-UHFFFAOYSA-N 253.708 3.133 0 50 CGAA C[C@@]1(C2CCCCC2)CCN1C(=O)NCC1CSC1 923833324 GWWHESPMZDOWCO-HNNXBMFYSA-N 282.453 3.104 0 50 CGAA COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 39313 DZUKXCCSULKRJA-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro Cc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1 296970 OLEZRSGXJJHAMU-UHFFFAOYSA-N 261.350 3.222 0 50 CGAA CCc1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 444484 PFBNLFQCMFVWCW-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA Cc1ccc(-c2nc(-c3cccnc3)no2)c(C)c1 514652 FNTAPUUITKZFQZ-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 4865938 GKLIZARZMZBDKM-UHFFFAOYSA-N 296.798 3.161 0 50 CGAA CCCCn1nnnc1NCc1ccccc1C(F)(F)F 6697327 UGVJJJDSDNXKJS-UHFFFAOYSA-N 299.300 3.104 0 50 CGAA Cc1cccc(NC(=O)c2cccc(OC(C)C)c2)n1 6702834 MLPCTRPJVNVALH-UHFFFAOYSA-N 270.332 3.430 0 50 CGAA COc1ccc(CCC(=O)N2CCCCCCC2)cc1 6742062 YOYKUCLZQJKOBH-UHFFFAOYSA-N 275.392 3.421 0 50 CGAA Cc1nc(N2C[C@@H](C)C[C@H](C)C2)[nH]c(=O)c1CCC(C)C 9058758 WKJXVHLLUOBVNG-STQMWFEESA-N 291.439 3.149 0 50 CGAA Cc1ccc(SCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101435973 SBTNZPMTBQJMEY-KCQAQPDRSA-N 275.417 3.392 0 50 CGAA CC(C)(C)Oc1cc(Br)cc(C(=O)O)c1 227682368 KJZRIQWQRWBSSV-UHFFFAOYSA-N 273.126 3.325 0 50 CGAA O=C(Nc1cnc2n1CCCC2)c1cc2ccccc2o1 67878777 UOAIIXMRHSXSQF-UHFFFAOYSA-N 281.315 3.218 0 50 CGAA Cc1cc(-c2nccn2Cc2ccccn2)oc1C 67446634 XJDWPEQLHYMWPG-UHFFFAOYSA-N 253.305 3.203 0 50 CGAA Cc1nc(N(C)C[C@@H](C)CN2CCCC2)nc2ccccc12 67955822 WFEPLLIWKXTTTJ-CQSZACIVSA-N 298.434 3.106 0 50 CGAA C[C@H](c1ccc(OC(F)F)cc1)N(C)C[C@H]1CCCO1 252678306 DMFDEQFBQXPCAZ-BXUZGUMPSA-N 285.334 3.460 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)N2CCc3ccccc32)c1 1009302 AOAQZXSRQOLOSN-UHFFFAOYSA-N 287.384 3.055 0 50 CGAA Cc1ccsc1-c1nccn1C[C@@H]1CCCOC1 71422477 MFTNYJPANAJORX-LBPRGKRZSA-N 262.378 3.347 0 50 CGAA CN(Cc1ccc(F)c(F)c1)C(=O)N[C@@H]1CC12CCCC2 428943506 DVNFBLVLJXZQQA-CQSZACIVSA-N 294.345 3.439 0 50 CGAA C[C@H]1CN(C(=O)Cc2c[nH]c3ncccc23)c2ccccc21 156045220 LTHNQXFXTNQVOX-LBPRGKRZSA-N 291.354 3.256 0 50 CGAA O=C(Nc1ccccc1CCC(F)(F)F)c1cn[nH]c1 156381169 VXLHOGZDXMDYOK-UHFFFAOYSA-N 283.253 3.157 0 50 CGAA CC(C)c1cc(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)[nH]n1 71746348 HMRHBCLGGPNXIN-LLZFXZEUSA-N 287.407 3.041 0 50 CGAA Fc1cc(I)cc(C(F)(F)F)c1 49582106 WSIULLRVUJJWOW-UHFFFAOYSA-N 289.997 3.449 0 50 CGAA CC(C)n1ccc(CN2CCC(C3CCOCC3)CC2)n1 225501908 DDVMZNYCPQYKCE-UHFFFAOYSA-N 291.439 3.103 0 50 CGAA CCO[C@@H](C)c1ccc(-c2cc(OC)nc(OC)n2)cc1 426538278 CGPZUMUKVRALPR-NSHDSACASA-N 288.347 3.258 0 50 CGAA CCN1CCC[C@@H]1CNCc1c(OC)ccc2ccccc12 95404879 TUXWFUHJQUWAQX-MRXNPFEDSA-N 298.430 3.422 0 50 CGAA CCn1ccc(CN(Cc2ccccc2OC)C2CC2)n1 244874385 XAICZKPHTCOTHY-UHFFFAOYSA-N 285.391 3.076 0 50 CGAA Cc1cnccc1CN(C)Cc1nc2cccc(C)c2[nH]1 252503947 VHKJUCPRYTUKIX-UHFFFAOYSA-N 280.375 3.207 0 50 CGAA C[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O 114184147 AFMGAVDATRJOJG-DYVFJYSZSA-N 265.356 3.421 0 50 CGAA CSCCC(=O)N[C@H](CC(C)C)c1cccnc1 299795889 MIPHGTYCDDRSEM-CYBMUJFWSA-N 266.410 3.038 0 50 CGAA O=C(Nc1ccc2c(O)ccnc2c1)c1cccc(F)c1 170610106 SYWLEKOXYOKDLU-UHFFFAOYSA-N 282.274 3.332 0 50 CGAA C[C@@H]1C[C@@H](C(=O)N2CC[C@@H](c3ncc[nH]3)C2)CC(C)(C)C1 585130456 QKYVXXDNMPINPC-MGPQQGTHSA-N 289.423 3.188 0 50 CGAA CCn1ccc(C(=O)N2CC(C)(C)[C@H]2c2ccccc2)n1 648255927 WGDNLYMFWQUKLQ-OAHLLOKOSA-N 283.375 3.126 0 50 CGAA C[C@@H](NCc1cnc(C(C)(C)C)s1)c1cn[nH]c1 229883602 ZRWQGNRXPYBDNL-SECBINFHSA-N 264.398 3.015 0 50 CGAA C=CC(=O)N(Cc1cc(Cl)ccc1F)[C@@H](C)C[C@H](C)O 1875381842 JAUCEWHOYNNJBZ-QWRGUYRKSA-N 299.773 3.153 0 50 CGAA COc1ccccc1-c1nn2c(CC(C)C)nnc2s1 11278570 CVPPCSLRZFSYLJ-UHFFFAOYSA-N 288.376 3.060 0 50 CGAA Cc1c([C@@H](C)NC2CCC2)cnn1-c1ccccc1 11817267 HOZCHFGFGRULQL-GFCCVEGCSA-N 255.365 3.384 0 50 CGAA Cc1ncoc1C(=O)N1CCC[C@@H](CCc2ccccc2)C1 12590348 LIJXWCNLNALSDN-INIZCTEOSA-N 298.386 3.468 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1c(F)cccc1F 12843520 DDUMJSVOLWCTRP-UHFFFAOYSA-N 265.234 3.285 0 50 CGAA Cc1ccc(OCCCCCCN2CCOCC2)cc1 19595548 VBJGIXIXHLTQHO-UHFFFAOYSA-N 277.408 3.266 0 50 CGAA FC1(F)CCCN(c2cc(Br)ccn2)C1 169725470 PMYSEFOWONPZST-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA Cc1c(Cl)cccc1CNC(=O)C[C@H]1CC1(F)F 1857690001 RPRZESVLCUBZEA-JTQLQIEISA-N 273.710 3.310 0 50 CGAA COc1cccc2c1C(=O)C[C@@H](c1ccccc1)O2 57960 YLLFUILNISGLHO-HNNXBMFYSA-N 254.285 3.402 0 50 CGAA biogenic Cc1ccc(C(=O)NCc2cn3ccccc3n2)c(Cl)c1 225427346 GOLQJNCVUKJXOL-UHFFFAOYSA-N 299.761 3.226 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1Cc2ccccc2[C@H]1C 335328727 DONBYHYBDYGDEG-CYBMUJFWSA-N 283.375 3.063 0 50 CGAA C[C@@H]1CC[C@@H](C)N1C(=O)NCc1cc2ccccc2[nH]1 131288371 OAJWBNJHOVWXSH-VXGBXAGGSA-N 271.364 3.250 0 50 CGAA CC(C)c1ccc(-c2noc([C@@](C)(O)C3CC3)n2)cc1 842486935 LJLNPFGOPUYUJX-INIZCTEOSA-N 272.348 3.478 0 50 CGAA CC[C@@H](N)Cc1ccc(-c2cccc3nonc23)cc1 863724947 CTCYIQHFOJFQDR-CYBMUJFWSA-N 267.332 3.170 0 50 CGAA Cc1cccc2sc(N3CC[C@@H]4OCC[C@@H]4C3)nc12 894348294 DZZVMIJQZPORSO-NEPJUHHUSA-N 274.389 3.220 0 50 CGAA C[C@H]1CCCN(CCCCOc2ccccc2C=O)C1 4841763 PACFARMCUDIMMP-HNNXBMFYSA-N 275.392 3.390 0 50 CGAA C[C@@H]1Cn2c(nnc2-c2cccc(Cl)c2)S1 108474 RJCOOBCVRGCHHP-SSDOTTSWSA-N 251.742 3.093 0 50 CGAA CCN(CC)C[C@H](O)Cn1c2ccccc2c2ccccc21 134429 QBEGUTHCSOWVOB-HNNXBMFYSA-N 296.414 3.497 0 50 CGAA CC1=C(C)C[C@H](C(=O)c2ccccc2)[C@@H](C(=O)O)C1 184656 NTBMZRJTZGTJRB-KBPBESRZSA-N 258.317 3.317 0 50 CGAA Cc1ccccc1CSCC(=O)NC1CCCC1 260447 MPWJLWUXEMAAFG-UHFFFAOYSA-N 263.406 3.287 0 50 CGAA COc1cc(CNCc2ccc(F)c(F)c2)cc(OC)c1 293409 BYIJGCICTITMNK-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA C[C@@H](c1ccccc1)[C@H](NC(=O)Oc1ccccc1)C(=O)O 406127 RFROIAJPXJVKOI-WFASDCNBSA-N 299.326 3.032 0 50 CGAA C1=C(c2ccccc2)n2ncnc2N[C@H]1c1ccccc1 758931 NTWJVFKVGOYQQG-OAHLLOKOSA-N 274.327 3.334 0 50 CGAA CCOC(=O)[C@]1(C)CC(C)(C)c2ccccc2C1=O 3080833 DLYGOEWUBGOXRC-MRXNPFEDSA-N 260.333 3.120 0 50 CGAA CSCCC(=O)N(Cc1ccsc1)CC(C)C 55074334 CUASYXYGHGFYDO-UHFFFAOYSA-N 271.451 3.486 0 50 CGAA Cc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1 4945308 RGXRFHCPXAMACK-UHFFFAOYSA-N 266.300 3.091 0 50 CGAA COc1ccc(CC[C@@H](C)NCC(C)(C)CN(C)C)cc1 6667611 GYGOVHYTHYZJDK-OAHLLOKOSA-N 292.467 3.194 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)cc2)C1 6726091 MKHBGKYRAHMRDZ-GHMZBOCLSA-N 250.317 3.336 0 50 CGAA CCOc1cc(CNC(C)C)cc(Cl)c1OC 10435756 KUYNNXIGXIYWRS-UHFFFAOYSA-N 257.761 3.245 0 50 CGAA O=C(C1[C@@H]2CCC[C@@H]12)N1CCC[C@H]1c1ccccc1 246619360 AKOVWFSBTYTOPG-KFWWJZLASA-N 255.361 3.396 0 50 CGAA Cc1noc([C@H](C)N2CCC[C@H]2c2cccs2)n1 248038961 RYWJVZGCNYKZCX-ONGXEEELSA-N 263.366 3.338 0 50 CGAA COC(=O)c1ccn(Cc2ccc(Cl)cc2Cl)n1 1428986 PEGSRLYYOVNSIZ-UHFFFAOYSA-N 285.130 3.025 0 50 CGAA CN(C)CCc1c[nH]c2ccc(Br)cc12 1616757 ATEYZYQLBQUZJE-UHFFFAOYSA-N 267.170 3.035 0 50 CGAA biogenic Cc1nc(C(F)F)n(Cc2ccc(Cl)cc2)n1 253425043 OCKBAOPNZNTSHE-UHFFFAOYSA-N 257.671 3.226 0 50 CGAA Oc1ccc(Br)c(CNc2ccccn2)c1 124657842 ULYKZEGLQTXWLS-UHFFFAOYSA-N 279.137 3.162 0 50 CGAA C[C@H](N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1C[C@@H]1c1cccs1 376648476 IXPMOCNLIGJNGR-MMKGNIQMSA-N 299.439 3.488 0 50 CGAA CCN(CC)[C@H]1CCN(c2nccc(C3CCCC3)n2)C1 71750482 CRFCIENAKDPJSL-HNNXBMFYSA-N 288.439 3.055 0 50 CGAA O=C(O)c1ccc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)cc1 237991292 CDRNYWCVYXTSQM-SFHVURJKSA-N 299.370 3.347 0 50 CGAA O=C(NC[C@@H]1CCOC1)Nc1ccc(Cl)c(Cl)c1 42309579 ATTPDKJJRRKLKE-QMMMGPOBSA-N 289.162 3.151 0 50 CGAA C[C@@H]1C[C@@H](N)CCN1Cc1cccc(-c2ccco2)c1 426604510 OCFTUMGZLPRJLT-CJNGLKHVSA-N 270.376 3.258 0 50 CGAA COC(=O)c1cc(F)cc(-c2ccc(OC)cc2)c1 97757039 POBPCNBGOYOLOP-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2nccs2)C1 91745551 PIQUKBJWSCPWNN-HNNXBMFYSA-N 280.437 3.074 0 50 CGAA CCCC[C@H](C)C(=O)NCc1cc(Br)ccn1 295673041 UOYJCFOYXDAOBD-JTQLQIEISA-N 299.212 3.287 0 50 CGAA CCOC(=O)NC12C[C@H]3C[C@@H](CC(CC)(C3)C1)C2 100615268 KQFAELSJXQQXTK-XOEAPDPESA-N 251.370 3.482 0 50 CGAA C[C@H](N[C@H](CC1CCC1)c1ccccc1)c1cn(C)nn1 585134627 COAVCXWSCNYYOI-XJKSGUPXSA-N 284.407 3.397 0 50 CGAA Cc1cnc(CNC[C@@]2(c3ccccc3)CC2(C)C)[nH]1 663366523 IRHGJHKXOVQMEB-QGZVFWFLSA-N 269.392 3.176 0 50 CGAA C[C@H](NC(=O)c1onc2c1CCCC2)C1=CCCCC1 670456413 IFSQUZHIDWVCQW-NSHDSACASA-N 274.364 3.172 0 50 CGAA Cc1onc(-c2ccc(Cl)nc2Cl)c1C(=O)O 675057905 QWGAOXAIYZAOIH-UHFFFAOYSA-N 273.075 3.050 0 50 CGAA CCN(Cc1nnc(C)s1)[C@@H](C)c1cccc(OC)c1 271438763 PJQFHVHSVHXAQG-NSHDSACASA-N 291.420 3.438 0 50 CGAA C/C=C(\C)c1nc([C@H]2CN(Cc3ccccc3)CCO2)no1 272626173 JRNPUYZBTDYITR-JMFZVXOESA-N 299.374 3.066 0 50 CGAA Cc1ccc(F)cc1C(=O)NCC[C@H]1CCO[C@H](C)C1 273570943 OGWGUUIJLLUFCH-OLZOCXBDSA-N 279.355 3.069 0 50 CGAA CC(C)(F)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1 170591697 CBZHIDQUIGSOFM-VXGBXAGGSA-N 285.746 3.034 0 50 CGAA CNC(=O)c1sc2ccccc2c1CSC 170640812 GNURWBXBJDODLG-UHFFFAOYSA-N 251.376 3.124 0 50 CGAA COc1cccc(C2(NC(=O)c3cccc(C)c3O)CC2)c1 170662868 NOTNUVJAKOETHJ-UHFFFAOYSA-N 297.354 3.128 0 50 CGAA FC(F)(F)c1ccnc(NCCC[C@@H]2CCCCO2)n1 186076659 SNQYDBGVQDAQJE-JTQLQIEISA-N 289.301 3.257 0 50 CGAA Cc1cc(Br)cc(NCc2ccnn2C)c1 186011430 XABBTCMWBFRJAN-UHFFFAOYSA-N 280.169 3.103 0 50 CGAA C[C@H](NCCC1CCOCC1)[C@@H](c1ccccc1)N(C)C 585117339 YSCUSPLUPRNRDZ-YJBOKZPZSA-N 290.451 3.084 0 50 CGAA Cc1cc(C)n(C[C@H](O)COc2ccccc2C(C)C)n1 195578490 JPZWDDDXRMQSFR-HNNXBMFYSA-N 288.391 3.063 0 50 CGAA C[C@H](c1cc(F)ccc1F)N(C)Cc1ccc(C(=O)O)o1 573379296 BJFVQYVXJLENMH-SECBINFHSA-N 295.285 3.449 0 50 CGAA O=C(NCc1ccccc1)[C@@H]1C[C@H]1c1ccccc1 342935 NTQWGHKRZKZVRL-JKSUJKDBSA-N 251.329 3.107 0 50 CGAA Cc1ccccc1CNC(=O)/C=C/c1ccc2c(c1)OCO2 454574 DNSLAQWZHLCDOM-VQHVLOKHSA-N 295.338 3.053 0 50 CGAA C[C@@H]1CN=C(Nc2ccc(Br)cc2)S1 5587125 SWEMHEJCVHGXBL-SSDOTTSWSA-N 271.183 3.352 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2ccc(CC)cc2)n1 5012126 BLJMSTFBQRRNHD-UHFFFAOYSA-N 257.337 3.028 0 50 CGAA COc1ccc(C[C@H](C)NCCc2ccccc2OC)cc1 12383622 RQOHWKOBAUPFCN-HNNXBMFYSA-N 299.414 3.467 0 50 CGAA O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 13986802 GDGUOCFTHNGPBK-UHFFFAOYSA-N 268.650 3.266 0 50 CGAA in-vitro O=C(c1ccc(Br)s1)C(F)(F)F 15442075 QXMOQHVZCMIYOZ-UHFFFAOYSA-N 259.046 3.256 0 50 CGAA Cc1n[nH]c2c1[C@H](c1ccccc1Cl)SCC(=O)N2 15670668 CDANIADDRCFXFS-LBPRGKRZSA-N 293.779 3.146 0 50 CGAA O=C(O)/C=C/c1cccc(C(F)(F)F)c1Cl 2504969 LPZAUAUEYJDKDP-SNAWJCMRSA-N 250.603 3.457 0 50 CGAA COc1cc(C=O)c(OCc2ccccc2)cc1OC 158248 KTKIPTMZBXMHST-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA in-vitro CCOc1ncccc1CNc1ncnc2c(F)cccc12 239782547 CPBKHEKFWOUPQM-UHFFFAOYSA-N 298.321 3.175 0 50 CGAA C[C@@H](NCCCc1cnn(C)c1)c1ccc(Cl)cc1 129233272 QPYMUIAPVQLITJ-GFCCVEGCSA-N 277.799 3.357 0 50 CGAA CN(Cc1cccc(Cl)c1)Cc1ncccc1C(=O)O 65509357 FMORGGUXISOMRV-UHFFFAOYSA-N 290.750 3.065 0 50 CGAA COc1ccc(Cl)cc1-c1nc(C2CC2)n(C)n1 2100545300 NPOILMSYPVMIDY-UHFFFAOYSA-N 263.728 3.022 0 50 CGAA CCc1ccccc1NS(=O)(=O)Cc1ccccc1 29853 PIHVPZWZYFTMFC-UHFFFAOYSA-N 275.373 3.191 0 50 CGAA C[C@@H](CN1CCCCC1)OC(=O)c1ccc(Cl)cc1 375597 KFNAROPLJSUYSK-LBPRGKRZSA-N 281.783 3.371 0 50 CGAA O=C(CC(c1ccccc1)c1ccccc1)N1CCOCC1 437968 AFDJLZJJQFTUHB-UHFFFAOYSA-N 295.382 3.067 0 50 CGAA O=C(CSc1ccccc1)NCc1ccc(F)cc1 471767 ANCBCNCYUPZGFV-UHFFFAOYSA-N 275.348 3.234 0 50 CGAA CCc1ccc(C(=O)COC(=O)c2ccc(OC)cc2)cc1 482453 JQKXCTAOURJWNE-UHFFFAOYSA-N 298.338 3.297 0 50 CGAA COc1ccc([C@@H](O)c2nccn2Cc2ccccc2)cc1 485926 UFOHASJMBQKXIV-QGZVFWFLSA-N 294.354 3.022 0 50 CGAA biogenic O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2)on1 815015 GREYVCCHGLGSGQ-UHFFFAOYSA-N 280.283 3.300 0 50 CGAA O=C(CCCc1nc(-c2ccccc2)no1)NC1CCCC1 4433228 OKVATRQUQAXBCL-UHFFFAOYSA-N 299.374 3.118 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)C1CCCCC1 6703337 VQFXIAJCTPJXHT-UHFFFAOYSA-N 261.321 3.212 0 50 CGAA CCc1ccccc1NC(=O)[C@@H]1COc2ccccc2C1 8114734 HJRFVAFRXQXHJZ-HNNXBMFYSA-N 281.355 3.439 0 50 CGAA Cc1ccc(Nc2ncc3c(n2)CCCC3=O)cc1 10156568 GSYOTFDFISKQPY-UHFFFAOYSA-N 253.305 3.048 0 50 CGAA CCOc1cccc(NC(=O)COc2cccc(C)c2)c1 9816461 ZVIIOOFHZRKKTP-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA CC(C)(C)[C@H]1CCCN(C(=O)c2ccnc(F)c2)C1 225444180 STMNZIOPESLKPK-LBPRGKRZSA-N 264.344 3.119 0 50 CGAA CCOc1ccccc1CN(Cc1cnn(CC)c1)C1CC1 55576054 REXSGULFPGMGQI-UHFFFAOYSA-N 299.418 3.466 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1cccc(-n2cccn2)c1 65503429 NPGSOPSQPQDCLN-CQSZACIVSA-N 287.407 3.166 0 50 CGAA O=Cc1csc(-c2ccccc2Br)n1 37974066 AIBBOODPCKZROL-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA CCCCCOc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 2191971 ABQKBYVHOVAZNP-ZIAGYGMSSA-N 295.404 3.044 0 50 CGAA CCC(C)(C)OC(=O)NC(C(F)(F)F)C(F)(F)F 2975528 BLVMAVHFNWRPTO-UHFFFAOYSA-N 281.196 3.394 0 50 CGAA biogenic Clc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1 4024780 AWNGFBUYGOWSNY-UHFFFAOYSA-N 272.691 3.383 0 50 CGAA c1nc(N2CCC[C@H](OCC3CC3)C2)c2ccsc2n1 489903926 CMOZCZOWLBWXFU-LBPRGKRZSA-N 289.404 3.087 0 50 CGAA O=C(N[C@@H]1CCCOC1)c1cscc1-c1ccccc1 335169180 QMINPMWPHULYAL-CYBMUJFWSA-N 287.384 3.324 0 50 CGAA CCOC(=N)Cc1ncc(C(F)(F)F)cc1Cl 221525649 MVVCBQVFPFTEHV-UHFFFAOYSA-N 266.650 3.310 0 50 CGAA c1ccc2c(c1)OC[C@H](CCc1ncnc3sccc13)O2 222904569 SUMNIFUSJKMHQU-NSHDSACASA-N 298.367 3.464 0 50 CGAA Cc1ncsc1NC(=O)Cc1csc(C(C)(C)C)n1 331025487 WELNVVNLHLBHQI-UHFFFAOYSA-N 295.433 3.387 0 50 CGAA C[C@H](c1ccc(-c2cc(N)ncn2)cc1)N1CCCCC1 97529002 SDVQHLPRECPYAQ-CYBMUJFWSA-N 282.391 3.273 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 257365498 CYBMHYZFZQNRLX-RBQNZQIVSA-N 299.414 3.347 0 50 CGAA Cc1ccc([C@@H](C)CN[C@H](c2nncn2C)C(C)C)cc1 628271866 UDTKFWKYAADXQW-HOCLYGCPSA-N 286.423 3.214 0 50 CGAA CC(C)[C@H](NC(=O)c1cccn1C1CC1)c1ccccn1 299783099 HDPJQFGZSMPXOG-INIZCTEOSA-N 283.375 3.345 0 50 CGAA Cc1cnccc1CN1CCC([C@@H](C)N2CCCC2)CC1 299782133 MRFQHHFOHXMOTO-MRXNPFEDSA-N 287.451 3.086 0 50 CGAA O=Cc1c(Cl)cc(OCC(F)F)cc1Cl 575442487 VVOJQSYACYVUAV-UHFFFAOYSA-N 255.047 3.450 0 50 CGAA CC(C)(C)OC(=O)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1 72194148 ZFBQQZRVIMAETR-GFCCVEGCSA-N 299.411 3.365 0 50 CGAA in-vitro C/C=C/CN(C(=O)c1csc(C)n1)[C@H](C)CC 952960029 TUYLTADKTFGIRB-BREXMAIKSA-N 252.383 3.268 0 50 CGAA CCC(=O)c1ccccc1NC(=O)c1noc2c1CCCC2 637703162 KDAMCXZBRLNLCJ-UHFFFAOYSA-N 298.342 3.398 0 50 CGAA COc1ccc(/C=C/C(=O)Oc2ccc(OC)cc2)cc1 262080 BBBQWNHYCRZIKV-LFYBBSHMSA-N 284.311 3.323 0 50 CGAA biogenic CC[C@@]1(O)CCC[C@@H]2CN(CCc3ccccc3)C[C@@H]21 1704299248 PCALDEJUUAFFDD-FGTMMUONSA-N 273.420 3.102 0 50 CGAA O[C@@H]1c2cccnc2SCc2c1ccc(F)c2F 1690140479 TXGYPWXHKKDZBX-LBPRGKRZSA-N 265.284 3.047 0 50 CGAA C[C@H]1CN(C(=S)c2ccc(Cl)cc2)C[C@@H](C)O1 13551817 CBLPEGHGZVNAQL-AOOOYVTPSA-N 269.797 3.125 0 50 CGAA CC(=O)c1ccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1 15822383 YDSRLNNPTBJLHR-YIONKMFJSA-N 299.370 3.223 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2ccc(F)cc2)cc1 16578799 YFRQMLFVNYSNQY-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CCc1nnc(NC(=O)c2ccccc2Cl)s1 16994776 XEDBMOCWFUTDSS-UHFFFAOYSA-N 267.741 3.006 0 50 CGAA OC1=NC(=S)S/C1=C/c1cc(Cl)ccc1O 2536905 OYUGKKNIIOTAPN-XBXARRHUSA-N 271.750 3.375 0 50 CGAA Clc1cnc(N2CCC[C@H](c3cc[nH]n3)C2)c(Cl)c1 328586476 ZFJLEBNWXFBCIQ-VIFPVBQESA-N 297.189 3.496 0 50 CGAA CC(C(=O)NCc1nc2cccc(F)c2[nH]1)=C1CCCC1 1302984693 KJHSPTGGGGSALH-UHFFFAOYSA-N 287.338 3.209 0 50 CGAA COc1cc(N[C@@H]2CCCC(=O)N(C)C2)ccc1C(C)C 2325801112 WLWZOKDPZGCEHS-CQSZACIVSA-N 290.407 3.241 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CC[C@@H]3C[C@@H]3C2)cc1 2325841327 OPRHCCDZVPFCFT-UPJWGTAASA-N 259.349 3.460 0 50 CGAA O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3 126499 NNKREBHGPQQYOG-UHFFFAOYSA-N 274.389 3.063 0 50 CGAA Cc1ccc([S@@](=O)N[C@@H](C)c2ccccc2)cc1 391656 KPHMZTBCNBZOCT-UGSOOPFHSA-N 259.374 3.368 0 50 CGAA O=C(Cc1c(F)cccc1Cl)Nc1cccnc1 614957 YPFAZNJUXLPOJG-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA COc1ccccc1-c1noc(-c2cccs2)n1 2239391 SVYWWEZMFNQJRZ-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA C[C@H](NC(=O)Nc1ccc(F)cc1F)c1ccncc1 2856825 YFSGVCYDTMAFKW-VIFPVBQESA-N 277.274 3.243 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(N=O)[C@@H]3CCC1 3877728 KCQORTUTSMTUNW-CQSZACIVSA-N 255.321 3.324 0 50 CGAA CCCCN(CCCC)C[C@@H](O)CNc1ccc(O)cc1 4774844 GQZCOGCDLLCHJG-KRWDZBQOSA-N 294.439 3.067 0 50 CGAA CCOC(=O)c1cccc(Nc2cc(C)nc(C)n2)c1 8614185 VBIBVAUJEULAIF-UHFFFAOYSA-N 271.320 3.014 0 50 CGAA CCOCCOc1ccc(NC(=O)OC(C)(C)C)cc1 9878778 IZRZSUZKQPZLLZ-UHFFFAOYSA-N 281.352 3.449 0 50 CGAA Fc1ccc(F)c(C2=NO[C@@H](c3nc(C4CC4)no3)C2)c1 113713187 CAFCAAQAMRKCGZ-GFCCVEGCSA-N 291.257 3.091 0 50 CGAA COCCc1nc(-c2ccccc2)nn1-c1ccc(F)cc1 63857159 JQDPEAFKYHPFIW-UHFFFAOYSA-N 297.333 3.262 0 50 CGAA CCc1ccccc1NC(=O)CCNC(=O)OC(C)(C)C 67321077 HWIVYDSOHLITID-UHFFFAOYSA-N 292.379 3.102 0 50 CGAA COc1ccnc(-c2ccc(Cl)cc2Cl)n1 65489208 MELQXIPTIAETTG-UHFFFAOYSA-N 255.104 3.459 0 50 CGAA FC(F)(F)[C@H]1C[C@@H](c2ccco2)Nc2ccnn21 2766454 DUEZSRHEOIJEJQ-IONNQARKSA-N 257.215 3.136 0 50 CGAA CCc1cc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)[nH]n1 122187333 DTJLBGWKYISYDQ-OAHLLOKOSA-N 297.402 3.238 0 50 CGAA O=C(O)Cc1c(Br)cccc1C(F)(F)F 36533718 GSWIVMIRRKTEQR-UHFFFAOYSA-N 283.043 3.095 0 50 CGAA in-vitro Cc1ccc2c(c1)OCCN2C(=O)c1cc(F)ccc1F 154824610 WQGAPLDOQNQCSH-UHFFFAOYSA-N 289.281 3.312 0 50 CGAA CCn1nc(C)c([C@@H](C)Nc2cc(C)nc3ccnn23)c1C 72479941 NRULHCRZGQTEBA-LLVKDONJSA-N 298.394 3.044 0 50 CGAA CCOC(=O)NCCCCCNC(CC)(CC)CC 96027347 PUSUSMBLINEIQL-UHFFFAOYSA-N 272.433 3.461 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cnc4ccccc4n3)C[C@H]2C1 1074580652 RTBNMENGAVSEOZ-UONOGXRCSA-N 293.370 3.058 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N1CCCCC[C@H]1c1cccn1C 656497743 POBDSUKAXBUGSH-NFAWXSAZSA-N 260.381 3.125 0 50 CGAA C[C@H](NC(=O)c1ccc(O)cc1F)C1=CCCCC1 828912018 ATEOBZIHFVFHOS-JTQLQIEISA-N 263.312 3.150 0 50 CGAA C[C@@H](NC(=O)c1scc2c1OCCO2)C1=CCCCC1 670450510 UCKFDPLUVJONPU-SNVBAGLBSA-N 293.388 3.138 0 50 CGAA C=CC(=O)N(Cc1ccc(F)cc1F)C1CCCC1 1335316582 JLWUOKOYOPXXEN-UHFFFAOYSA-N 265.303 3.422 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)CN(C)C1CCCC1 170619325 RXSJUBJTFRGZCF-UHFFFAOYSA-N 280.799 3.461 0 50 CGAA Cc1ocnc1C(=O)N[C@@H]1CC[C@H](c2cccc(F)c2)C1 279825477 AKGKRIOCWJJDNP-GXTWGEPZSA-N 288.322 3.188 0 50 CGAA Cc1noc(C)c1-c1csc([C@H]2CCCO2)n1 187006065 QZBJPROEACZJPC-SNVBAGLBSA-N 250.323 3.266 0 50 CGAA O=C1c2cccc3cccc(c23)N1C[C@H]1CCCCO1 95356655 VDIIOHFCQUWXNG-CYBMUJFWSA-N 267.328 3.369 0 50 CGAA C[C@@H](C(=O)N1CCCC[C@@H]1Cc1ccc(O)cc1)C1CC1 1616038629 JWMDMRMOBGTVQD-CZUORRHYSA-N 287.403 3.362 0 50 CGAA CCc1ocnc1C(=O)N(C)Cc1cccc2cccnc12 1506422699 CDZYNLCLZBITAN-UHFFFAOYSA-N 295.342 3.057 0 50 CGAA O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1 4243856 KTLNOKUDBRHUIV-UHFFFAOYSA-N 257.076 3.082 0 50 CGAA in-vitro FC(F)(F)c1cccc(OC[C@@H]2CCCCN2)c1 19841404 WMPHKVGGCCEZHM-NSHDSACASA-N 259.271 3.226 0 50 CGAA in-vitro CC(C)(C)c1cccc(OCCNC[C@@H]2CCCO2)c1 4868755 SIWHVKSXNQVHSU-INIZCTEOSA-N 277.408 3.132 0 50 CGAA C[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H]1CCCO1 12383333 GCHPRUNLIFAFJV-WBMJQRKESA-N 269.344 3.137 0 50 CGAA Cc1ccccc1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 16579198 MQUWQJOOMSMNHD-GFCCVEGCSA-N 279.343 3.362 0 50 CGAA Clc1ccccc1-c1nnc(NC[C@H]2CCCO2)s1 301116416 PVWVTAADZIQAEA-SECBINFHSA-N 295.795 3.449 0 50 CGAA O[C@H](CN1CCC[C@@H]1Cc1ccccc1Cl)C1CC1 838796680 KLZZHYBQKVWNIS-GDBMZVCRSA-N 279.811 3.118 0 50 CGAA Cc1cc([C@@H]2CCCCN2Cc2cncc(Cl)c2)n[nH]1 952995205 DPWWYTBDKVXZDG-HNNXBMFYSA-N 290.798 3.494 0 50 CGAA Cc1ccc2c(C(=O)N3[C@@H](C)CC[C@H]3C)c[nH]c2c1 1875293115 CPMWPFVUWZDXBF-TXEJJXNPSA-N 256.349 3.489 0 50 CGAA CC(=O)N1C[C@H](c2nc(C)cs2)Cc2ccccc21 1875303577 DUSFCOIEUOBTIX-CYBMUJFWSA-N 272.373 3.144 0 50 CGAA CCN(Cc1ccc(F)cc1Cl)C1CCOCC1 97173272 IXNXSAIUFZZCNL-UHFFFAOYSA-N 271.763 3.480 0 50 CGAA COCC1(CNCc2c(Cl)cncc2Cl)CCC1 865554220 GIVLGKLWEGYMSE-UHFFFAOYSA-N 289.206 3.295 0 50 CGAA CCCCCC(=O)N1CCCC[C@@H]1c1ccc[n+](C)c1 2299912183 HVUFYJSNUYONDN-MRXNPFEDSA-N 275.416 3.145 0 50 CGAA O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1 1430 APBSKHYXXKHJFK-UHFFFAOYSA-N 253.710 3.091 0 50 CGAA in-man Cc1ccccc1C(=O)N1CCN(c2ccccc2F)CC1 319293 QVNOYJKYJQCXCA-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA Fc1ccc(NC(=S)NC2[C@@H]3CCCC[C@@H]23)cc1 500084 PLHOPFVIYOMFAG-VXGBXAGGSA-N 264.369 3.301 0 50 CGAA CCSc1ccccc1C(=O)Nc1nnc(CC)s1 815478 SDESWNYXFRVIJR-UHFFFAOYSA-N 293.417 3.465 0 50 CGAA COc1ccc(C(=O)NCCCCc2ccccc2)cc1 2080146 IYEPJGPQADMNFR-UHFFFAOYSA-N 283.371 3.448 0 50 CGAA O=C(O)C[C@H](c1cccnc1)c1c[nH]c2ccccc12 4235005 FFYYHPUQJZQSOA-CYBMUJFWSA-N 266.300 3.170 0 50 CGAA CCCCOc1ccc(-c2cc(C(=O)OCC)n[nH]2)cc1 4517794 LJDUIUOJSLVVBZ-UHFFFAOYSA-N 288.347 3.432 0 50 CGAA Cc1noc(C)c1Cc1nc(-c2ccc3cc[nH]c3c2)no1 225592337 PRUNXOZATSGJGA-UHFFFAOYSA-N 294.314 3.414 0 50 CGAA Cc1nnc(NC(=O)NCCC2CCCCCC2)s1 55196116 VQQKYDNZUDZEOZ-UHFFFAOYSA-N 282.413 3.329 0 50 CGAA CCc1nc(CN2CCC[C@H](c3ccccc3)CC2)no1 67231004 CXCXNTUBFKYMFA-HNNXBMFYSA-N 285.391 3.402 0 50 CGAA COc1ccc(-c2cc(C)cc3c2O[C@H](CN)C3)c(C)c1 67459372 HPAVDRJMOFVIIZ-HNNXBMFYSA-N 283.371 3.241 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1cnc2n1CCCC2 67907890 YNDQYTCKRSXBDY-AWEZNQCLSA-N 299.374 3.016 0 50 CGAA CC(C)CO[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248329659 DRANDGZSHGCCKP-VWPFQQQWSA-N 281.440 3.379 0 50 CGAA COCCn1ccc(-c2cccc(-c3cccnc3)c2)n1 23478447 BERQFIQSPVQCEY-UHFFFAOYSA-N 279.343 3.259 0 50 CGAA CCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc(OC)c1 116812327 PEVBDWZRXILHSK-UHFFFAOYSA-N 295.335 3.219 0 50 CGAA COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 57890 IFHXSMSQHPVVSF-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic CC(=O)C[C@@H](CC(=O)N1CCCCC1)c1ccccc1 2735600 UVAJPYLHRPULHV-INIZCTEOSA-N 273.376 3.152 0 50 CGAA C[C@@H]1C(=O)C[C@H]2[C@H](C)CC[C@@]12CCC1OCCCO1 71786101 APKLUTKMZTYQLO-NFFDBFGFSA-N 266.381 3.171 0 50 CGAA COc1cccc(F)c1C(=O)N(C)[C@@H](C)c1nccs1 215324662 INTQRIDDKNBKBO-VIFPVBQESA-N 294.351 3.124 0 50 CGAA COc1ccc(CN(C(=O)[C@H]2C[C@@H]2C)c2ccncc2)cc1 151209032 LUBJTIPNUBKETL-GUYCJALGSA-N 296.370 3.279 0 50 CGAA Cc1ccc(CCNC(=O)c2cc(F)c(F)cc2Cl)o1 218968061 QJFZXDKEOBBPMM-UHFFFAOYSA-N 299.704 3.492 0 50 CGAA C[C@H](Sc1ncc(C(C)(C)C)o1)C(=O)N1CCCCC1 130305993 DIRDDJOXJSYNJK-NSHDSACASA-N 296.436 3.465 0 50 CGAA Cc1cc(C(=O)NCC[C@H]2CCCCO2)ccc1Cl 181587560 CLXILFVDZVSONR-CYBMUJFWSA-N 281.783 3.337 0 50 CGAA Cc1ccc([C@@H]2CCCCCN2C(=O)CC2(O)CCC2)o1 336214813 GTOMWOOJRDWDLS-AWEZNQCLSA-N 291.391 3.337 0 50 CGAA Cc1cccc([C@@H](C)N2CCC(NC(=O)C3CC3)CC2)c1 173529014 JIIOFICGUGBRJZ-CQSZACIVSA-N 286.419 3.047 0 50 CGAA Nc1ccc(N2CCCC2)c(NC(=O)c2ccccc2)c1 226255612 IIRJQAXHHIWMRG-UHFFFAOYSA-N 281.359 3.121 0 50 CGAA CC(C)(C)c1ccc(C(=O)Nc2nncn2C2CC2)s1 285947272 VECOXNCWKHSECZ-UHFFFAOYSA-N 290.392 3.224 0 50 CGAA COc1ccc2cc(C(=O)N(C)Cc3ccoc3)n(C)c2c1 426707124 CIYXJUDGJPKNAL-UHFFFAOYSA-N 298.342 3.052 0 50 CGAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCC[C@H](O)C1 42465288 RQZYSOXLIQYOMC-FZMZJTMJSA-N 287.325 3.093 0 50 CGAA O=C(NCCCc1ccccc1)N1CCC(F)(F)CC1 426550656 QGCCKAXMBXQGAL-UHFFFAOYSA-N 282.334 3.060 0 50 CGAA C[C@H](CN1CCC[C@H](c2ccccc2)C1)n1ccnc1 199821175 ISLITEYWWXXSMI-WBVHZDCISA-N 269.392 3.324 0 50 CGAA COc1ccc2c(c1)OC[C@H](Cc1cnccc1C)C2 95530802 NHVUPKZZPQVRKG-ZDUSSCGKSA-N 269.344 3.192 0 50 CGAA Cc1cnccc1CN1C[C@@](C)(c2ccccc2)CCC1=O 91707633 DMRBWQZBAGIJQW-IBGZPJMESA-N 294.398 3.470 0 50 CGAA CN(CCCSc1ccccc1)C[C@@H]1CCOC1 244723743 MGPPOOZXZCYMTO-AWEZNQCLSA-N 265.422 3.137 0 50 CGAA CCC[C@@H]1C=CCN1Cc1cc(C(N)=O)oc1C(C)(C)C 252483624 FGCVFRQASCOAJT-CYBMUJFWSA-N 290.407 3.217 0 50 CGAA O=C(NCC1=CCCCC1)[C@@H]1CCCN1Cc1ccccc1 299802609 SQPZMYKBQVOHKY-SFHVURJKSA-N 298.430 3.268 0 50 CGAA C/C=C/CN(C(=O)c1csc(C)n1)[C@@H](C)CC 952960030 TUYLTADKTFGIRB-STUBTGCMSA-N 252.383 3.268 0 50 CGAA CCn1c(C)cc2cc(NC(=O)Cn3cccc3)ccc21 952873569 LVUCCTJRIGUZOP-UHFFFAOYSA-N 281.359 3.410 0 50 CGAA O=C(O[C@@H]1CCN(CCF)C1)c1ccc2ccccc2c1 170617266 SXJMNJQVUDUZFB-MRXNPFEDSA-N 287.334 3.040 0 50 CGAA c1ccc(-n2ccnc2CN2CCOc3ccccc32)cc1 170611891 BSAOVBJVWIIXGA-UHFFFAOYSA-N 291.354 3.271 0 50 CGAA C=CC(=O)N[C@@H](c1cccnc1)c1cc2ccccc2o1 585140725 KMWFOOVJOFDWDI-KRWDZBQOSA-N 278.311 3.219 0 50 CGAA CC(C)Cn1ncc(NC(=O)CC[C@H]2CCO2)c1C(C)C 1615557410 BHHFAGSSQRKCFD-ZDUSSCGKSA-N 293.411 3.170 0 50 CGAA CCC(O)(CC)CNC1CC(COCc2ccccc2)C1 1615592315 XLHHNFGAOCIUAZ-UHFFFAOYSA-N 291.435 3.123 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 364575 AMJDGDOFCGXOIR-CYBMUJFWSA-N 261.365 3.211 0 50 CGAA COCCCNCCOc1cc(C(C)C)ccc1C 3003613 CTLBWVHHMNUNLS-UHFFFAOYSA-N 265.397 3.123 0 50 CGAA Brc1ccc(OC[C@H]2CCCCO2)cc1 35150020 CVNGXKCLSDSPQK-GFCCVEGCSA-N 271.154 3.397 0 50 CGAA in-vitro O=c1[nH]c(=S)[nH]c2sc3c(c12)CCc1ccccc1-3 17198140 NGFUQJSLERAJOG-UHFFFAOYSA-N 286.381 3.413 0 50 CGAA Clc1ccccc1OCCCCCN1CCOCC1 19607496 NRGXKRCNOFHLKT-UHFFFAOYSA-N 283.799 3.221 0 50 CGAA c1ccc(-c2nc(-c3nccn3[C@@H]3CCCNC3)co2)cc1 1857694318 KWVHQMNEGALWSD-CQSZACIVSA-N 294.358 3.130 0 50 CGAA Fc1ccc(Cl)c(Cn2ccnc2-c2cnccn2)c1 225458499 NAFYPYFEKJHSEA-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3ccns3)cc2)c1C 1298665310 SUUWSMOFZLYUBG-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA NC(=O)c1cccc(-c2cccc3sncc23)c1 1875339843 ABVXWWMXSMXSNQ-UHFFFAOYSA-N 254.314 3.062 0 50 CGAA Cc1ccc(-c2ccc(C(=O)O)c(O)n2)cc1C(F)(F)F 1775998609 GOXCMAKYQFJDKH-UHFFFAOYSA-N 297.232 3.480 0 50 CGAA C[C@@H]1CN(C2CC2)CCN1C(=O)c1cccc2ccccc12 2100556921 VVTCPYQYHRTXMW-CQSZACIVSA-N 294.398 3.149 0 50 CGAA C[C@@H]1CSCCCN1C(=O)c1ccc(C(F)(F)F)[nH]1 2325764252 DMGFUXRNCVAXSU-MRVPVSSYSA-N 292.326 3.001 0 50 CGAA C[C@H](C(=O)O[C@@H]1CCC2(COC2)C1)c1cccc(F)c1 2325799536 GAUVFRBQDMGKFW-SMDDNHRTSA-N 278.323 3.042 0 50 CGAA Cc1coc(C(C)C)c1C(=O)N[C@@H]1C[C@H](C)O[C@@H]1C 2325814775 COMFMEGPZRGTFD-QJPTWQEYSA-N 265.353 3.007 0 50 CGAA O=C1Cc2ccccc2N(C(=O)Cc2cccc(Cl)c2)C1 2325822683 IUZQPQYJSCZGDF-UHFFFAOYSA-N 299.757 3.041 0 50 CGAA O=C(N[C@H]1CCSC1=O)c1ccc(-c2ccccc2)cc1 318368 KBJJOHGTJJRJKF-HNNXBMFYSA-N 297.379 3.116 0 50 CGAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(F)c1 359676 IKPGWNCKVWFXNC-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA COc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C 364744 ZZMHGVUUIHUDJN-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA COC(=O)Cc1csc(Nc2ccccc2Cl)n1 610625 OGGKZPDYUMKHMX-UHFFFAOYSA-N 282.752 3.256 0 50 CGAA CC(=O)Oc1ccc(-c2nc(-c3ccccc3)no2)cc1 1065925 DDLOGENSNVLZSP-UHFFFAOYSA-N 280.283 3.329 0 50 CGAA NC(=O)c1ccc(-c2ocnc2Cc2ccccc2)cc1 2356157479 MTSFOKXVYPOCCF-UHFFFAOYSA-N 278.311 3.031 0 50 CGAA COc1ccc(CCC(=O)Nc2ccc(OC)cc2)cc1 2754764 AXDUBSNUXCAROV-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA COc1cc(-c2cc(Cl)c(O)cc2C)c(=N)[nH]c1C 2356158850 BTTCDFUJUXJSTF-UHFFFAOYSA-N 278.739 3.146 0 50 CGAA CCCNC(=O)c1cc(-c2cccc(Cl)c2)on1 3908256 ZINHYOFRMJWUFM-UHFFFAOYSA-N 264.712 3.135 0 50 CGAA CCCN1CCC(NC(=O)Nc2ccccc2Cl)CC1 6698650 NYCFZIZYKAFFGI-UHFFFAOYSA-N 295.814 3.336 0 50 CGAA CC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1 6699872 VXIPNLPSOATVRJ-UHFFFAOYSA-N 287.294 3.428 0 50 CGAA Cc1ccccc1NC(=O)[C@@H](C)N1CCc2ccccc2C1 8752976 OOLZJPFBCQXSHP-OAHLLOKOSA-N 294.398 3.380 0 50 CGAA CC(C)C[C@@H]1COCCN1C(=O)NC[C@@H]1CCC[C@H](C)C1 225430048 MLSFLRQMPYULBT-ARFHVFGLSA-N 296.455 3.269 0 50 CGAA C[C@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](C)P1[C]1[CH][CH][CH][CH]1 103670429 RJNHWRSPRDGCPR-YRRQLQLVSA-N 251.286 3.142 0 50 CGAA COc1ccc(C(=S)NCc2ccccc2)cc1 9186937 DRIZEWBXQGHENS-UHFFFAOYSA-N 257.358 3.161 0 50 CGAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)/C=C\C(=O)O)cc1 100156422 MMBXDVKRIPMJCB-MNQYACPRSA-N 275.348 3.018 0 50 CGAA O=C(O)c1cc(Cl)c2cccc(Br)c2n1 68577529 XJSCPJJDMUJYMC-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA COc1ccc(Cl)cc1N(C)C(=O)C1CC=CC1 119879927 BWDPXYYWXJDWKL-UHFFFAOYSA-N 265.740 3.278 0 50 CGAA CNC(=O)c1cc(-c2ccc3c(c2)OCO3)ccc1Cl 67690971 WUCNHKDZHSDRFY-UHFFFAOYSA-N 289.718 3.095 0 50 CGAA C[S@@](=O)c1cccc(NC(=O)c2ccoc2C2CC2)c1 281152766 BDSWKTFVESCEBC-HXUWFJFHSA-N 289.356 3.147 0 50 CGAA Oc1c(Cl)cc(I)cc1Cl 3165572 AIGWECICLKWOIR-UHFFFAOYSA-N 288.899 3.304 0 50 CGAA biogenic Cc1cccc(CN2CCCN(C3CCCCC3)CC2)n1 215272412 WEMJIDIFCNCTKW-UHFFFAOYSA-N 287.451 3.230 0 50 CGAA Cc1cc(N2CCO[C@@H](c3cccs3)C2)ccn1 253419290 KYMKNDKBLIHJIS-CYBMUJFWSA-N 260.362 3.029 0 50 CGAA CN(C)CC[C@H]1CCCCN1Cc1cc2ccccc2n1C 72418044 LPFIXPOWIMVOSC-QGZVFWFLSA-N 299.462 3.485 0 50 CGAA O=C(CCC1CCC1)Nc1ncc(C2CCNCC2)s1 262089641 RPZYDHHNAFRDRC-UHFFFAOYSA-N 293.436 3.129 0 50 CGAA C[C@H](C(=O)Nc1ccc2c(c1)CCCN2)c1cccnc1 179034594 LJHBNFDYVCVFFC-LBPRGKRZSA-N 281.359 3.182 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2ccccn2)C1 91624728 JHNNHEFGIXHXSK-QGZVFWFLSA-N 274.408 3.012 0 50 CGAA Fc1ccc(I)cc1C(F)F 238684918 HNJUBNBSJMMLFZ-UHFFFAOYSA-N 272.007 3.368 0 50 CGAA Cn1nc(C2CCCC2)nc1[C@@H](O)c1ccccc1Cl 95363141 FIOPXUPEFKESFS-ZDUSSCGKSA-N 291.782 3.208 0 50 CGAA COCCn1ccnc1C1CCN(CCC=C(C)C)CC1 91807980 AFBFFVKTXZRIEF-UHFFFAOYSA-N 291.439 3.065 0 50 CGAA Cc1noc(-c2cccn2Cc2cc(F)ccc2F)n1 263617056 LWNPWJDOAOXMEP-UHFFFAOYSA-N 275.258 3.173 0 50 CGAA COc1cccc(C(=O)NC[C@@]2(C)CC2(Cl)Cl)c1 408519841 GDSIXZQXILJCKR-GFCCVEGCSA-N 288.174 3.009 0 50 CGAA Clc1ccc(-c2oncc2CSc2cnn[nH]2)s1 170049877 LNVOYQWVASUDQS-UHFFFAOYSA-N 298.780 3.467 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N[C@@H]1CCC[C@H](F)C1 574195532 XIRQHESGVLKVIL-UONOGXRCSA-N 298.789 3.462 0 50 CGAA c1ccc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)nc1 1772812170 CZMCAZUBSDUJAL-ZSVAQUKISA-N 266.348 3.189 0 50 CGAA C[C@@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1 13744760 UOIKIELIXQPQLF-SECBINFHSA-N 255.720 3.351 0 50 CGAA O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccccc1 16579121 ZEHDHHOVFJJWNE-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA c1cncc(Oc2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2)c1 1875384139 CRRUOMRFQSJQTO-MGPUTAFESA-N 296.370 3.347 0 50 CGAA CC(C)(C)c1ccccc1OCCCN1CCOCC1 19607630 NWVMNZIIYOCWPY-UHFFFAOYSA-N 277.408 3.085 0 50 CGAA O[C@H]1CC[C@@H](N[C@H]2CCCOc3c(Cl)cccc32)CC1 1775985149 BIHDYISRKJPSOC-ZOWXZIJZSA-N 295.810 3.447 0 50 CGAA COC(=O)c1ccc(OC(F)(F)F)c(Br)c1 39951940 FUGFQIWUUXHAFM-UHFFFAOYSA-N 299.042 3.134 0 50 CGAA in-vitro Cc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1 2870136 PAOYMTQHXUFOLE-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA biogenic CCOc1ccccc1C(=O)Nc1ccc(C(=O)OC)cc1 460495 FEXSMUINVYLGBH-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA Cc1ccccc1[C@H](C)NC1=NC[C@@H]2CC[C@H](C)CN12 2325863712 UOBJFKDTGJRHFG-QEJZJMRPSA-N 271.408 3.116 0 50 CGAA O[C@@H](CNCc1cccc2occc12)Cc1ccc(F)cc1 2325870274 QEOQOFMDULMVTE-MRXNPFEDSA-N 299.345 3.265 0 50 CGAA COc1ccccc1C(=O)Nc1c(C)ccc2nsnc12 97578 FKIQCFUTCRJYBM-UHFFFAOYSA-N 299.355 3.261 0 50 CGAA O=S(=O)(NC1CCCCCC1)c1ccc(Cl)cc1 101230 KWICOIRIXARTAX-UHFFFAOYSA-N 287.812 3.341 0 50 CGAA COc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(OC)c1 433188 CEKUNWUXBYSWNB-HUUCEWRRSA-N 297.354 3.446 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)[C@H]1C[C@@H]1c1ccccc1 461250 YJFAKJDQBVTXBU-CABCVRRESA-N 295.338 3.200 0 50 CGAA Cc1noc(C)c1C(=O)N[C@H]1CCCc2ccccc21 1055327 JQZYDIYIVPTOMI-AWEZNQCLSA-N 270.332 3.099 0 50 CGAA CC(C)NC[C@H](O)CSc1cccc2ccccc12 3622249 CMCCJYGFNHQHCP-AWEZNQCLSA-N 275.417 3.291 0 50 CGAA COC(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21 4812932 FJZWXJZNAVKSHL-VAWYXSNFSA-N 292.338 3.380 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 6698401 UOGFNCJUAYRCLS-UHFFFAOYSA-N 297.326 3.328 0 50 CGAA C[C@@H]1CCc2sc(C(=O)NCc3cccnc3)cc2C1 8710771 PKONQQIGWMXTTI-LLVKDONJSA-N 286.400 3.198 0 50 CGAA COc1ccc(NC(=O)c2ccc(F)c(F)c2)c(OC)c1 8943482 XOQFHIJSTPLOEU-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA Cc1cc(C)c2c(c1)[C@@H](NCc1c[nH]nc1C)CCCO2 225545271 SCGKRADTAJMBLS-INIZCTEOSA-N 285.391 3.338 0 50 CGAA Cc1cccc2c(N3CCC4(CCOCC4)CC3)ncnc12 343148351 LDZJRWLJSPFYCG-UHFFFAOYSA-N 297.402 3.335 0 50 CGAA Clc1cccc(NCc2nnsc2Cl)c1 1388167 GMXRGXHFMFBFDP-UHFFFAOYSA-N 260.149 3.457 0 50 CGAA CC(C)(C)NC(=O)N1CC2(CCOCC2)c2ccccc21 252507932 WXQOAHPHQNPIMW-UHFFFAOYSA-N 288.391 3.063 0 50 CGAA C[C@@H](c1ccc(OC(F)F)cc1)N(C)C[C@H]1CCCO1 252678307 DMFDEQFBQXPCAZ-SMDDNHRTSA-N 285.334 3.460 0 50 CGAA CCc1nnc2ccc(NC3CCCCCCC3)nn12 32070912 RLLJAKQUJSOGOQ-UHFFFAOYSA-N 273.384 3.212 0 50 CGAA c1ccc(-c2nccn2CCc2cccs2)nc1 71551712 VBVZJVWOSAIIAL-UHFFFAOYSA-N 255.346 3.249 0 50 CGAA CC[C@@H]1C[C@H]1NC(=O)Cc1nc(-c2ccccc2)cs1 614378574 FMJGUXOFCLLUEY-DGCLKSJQSA-N 286.400 3.267 0 50 CGAA CN(Cc1ccccc1)c1ncc2c(n1)CC(C)(C)C[C@@H]2N 91645909 SNRSDTUMXCZSRR-HNNXBMFYSA-N 296.418 3.085 0 50 CGAA CC(C)(C)c1nc(Br)c(Br)[nH]1 96032253 MQWXUMPGBOMYOC-UHFFFAOYSA-N 281.979 3.232 0 50 CGAA CC(=O)c1cnc(N[C@H](C)C2=CCCCC2)nc1C 95357049 FDLBZMGSAJTGPH-SNVBAGLBSA-N 259.353 3.288 0 50 CGAA CCC[C@H]1CCCCN1C(=O)Nc1cnc(CC)nc1 183326189 XLXDTUTWXIYZIV-ZDUSSCGKSA-N 276.384 3.226 0 50 CGAA CO[C@H]1CCN(C2CCN(c3ccc(Cl)cc3)CC2)C1 670468766 WCRWZTCORDYODN-INIZCTEOSA-N 294.826 3.030 0 50 CGAA Cc1cccc2c1[C@H](C)C[C@H]2NC[C@@H](O)c1ccncc1 221709532 VMKLSZBMXAUXNE-KBRIMQKVSA-N 282.387 3.262 0 50 CGAA Cc1cccc(CN(CCN(C)C2CC2)C2CC2)c1 170607309 MMTWSKUWNPKFRP-UHFFFAOYSA-N 258.409 3.054 0 50 CGAA CC(C)CC[C@@H](C)NC(=O)[C@@H]1CCCc2cccnc21 170614868 AYDZIWFIEZVGGV-UKRRQHHQSA-N 274.408 3.442 0 50 CGAA Cc1noc([C@@H]2CC[C@@H](NCc3sccc3C)C2)n1 1615614384 FNRWEAJVLRELDC-VXGBXAGGSA-N 277.393 3.174 0 50 CGAA OCC1(CN[C@@H](C2=CCCCC2)C2CCCCC2)COC1 1616034367 CTHSHAMGMLZTCG-KRWDZBQOSA-N 293.451 3.034 0 50 CGAA CCCc1cnc(C)nc1N(C)Cc1ccncc1C 1529144096 JFKMJKGLQLGRCX-UHFFFAOYSA-N 270.380 3.077 0 50 CGAA Cc1ccc2c(C)cc(N3CC[C@H](C(=O)O)C3)nc2c1C 1704312844 COHRTHZIFDSCOF-ZDUSSCGKSA-N 284.359 3.071 0 50 CGAA CC=CC=CCOC(=O)c1cnc([C@@H]2CCCO2)s1 1857533321 AVCROYGSOLERTE-NSHDSACASA-N 279.361 3.284 0 50 CGAA NC[C@H]1CCCCN1C(=O)c1cc(Cl)sc1Cl 130985051 JLQUSVWSBNPRQF-SSDOTTSWSA-N 293.219 3.008 0 50 CGAA COc1ccc(CCN[C@@H]2CCC[C@H](C)C2)cc1OC 4989364 DWGYSHSLCSXWCB-DZGCQCFKSA-N 277.408 3.415 0 50 CGAA OC1=NC(=S)S/C1=C/c1ccc(Br)o1 2342774 PYUFKSRXCLTIBG-HWKANZROSA-N 290.163 3.371 0 50 CGAA CN(C)C(=O)c1ccccc1-c1nc(-c2ccccc2)no1 5575917 LLNIUMUCWAHHKU-UHFFFAOYSA-N 293.326 3.105 0 50 CGAA CCNC(=O)Cc1coc2cc(C)c(Cl)c(C)c12 16527268 QIGGEPQOWLXZQD-UHFFFAOYSA-N 265.740 3.382 0 50 CGAA Cc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1 19367883 CDPSJODEEANFNM-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA COc1cncc(-c2ccc(-c3cn[nH]c3)cc2)c1 1857736314 OSZHUYCXGVIJDS-UHFFFAOYSA-N 251.289 3.147 0 50 CGAA CCN(CC)Cc1c(C)nc2ccc(C(C)=O)cc2c1O 8717263 GPCPCBHBWUXSOM-UHFFFAOYSA-N 286.375 3.293 0 50 CGAA CN(C)c1ncccc1-c1ccc(CN2CCCCC2)cn1 1875244450 LAKUBRXFCDIWQK-UHFFFAOYSA-N 296.418 3.196 0 50 CGAA CCc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 398140 FJKAEAIWQJOGON-UONOGXRCSA-N 275.348 3.079 0 50 CGAA COc1ccc(C(=O)CCC(=O)O)cc1-c1ccccc1 34057813 TUYIIYPVZZDULD-UHFFFAOYSA-N 284.311 3.410 0 50 CGAA CCOC1CC2(CCN(Cc3cccn3C3CC3)C2)C1 1205728050 GVPISWYFQNESHH-UHFFFAOYSA-N 274.408 3.214 0 50 CGAA COc1nsc(CO)c1-c1cccc(C(C)C)c1 952879383 PEWUDTYYIUSYKC-UHFFFAOYSA-N 263.362 3.434 0 50 CGAA C[C@H](NC(=O)C1(C)CC(F)C1)[C@H]1OCCc2sccc21 1875336177 UQZYYAVFMNRINE-KTQYMABVSA-N 297.395 3.005 0 50 CGAA Cn1ccc(CN[C@H](c2cccc(Cl)c2)C(F)F)n1 880533262 BUICNOAVOQANOK-GFCCVEGCSA-N 285.725 3.170 0 50 CGAA CCCOCCN1CCO[C@H](c2ccc(Cl)cc2)C1 71775957 KOLVCYMAIKHOSZ-HNNXBMFYSA-N 283.799 3.140 0 50 CGAA FC(F)c1ccc(-c2cnn3c2OCCC3)cc1 2325777847 KBYZPJQIDVLGTL-UHFFFAOYSA-N 250.248 3.270 0 50 CGAA O=C(Oc1ccccc1)C1(c2cccnc2)CCC1 2325789750 KKQDGZUQLWPEOK-UHFFFAOYSA-N 253.301 3.109 0 50 CGAA O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 120202 PAWSKKHEEYTXSA-UHFFFAOYSA-N 272.144 3.351 0 50 CGAA Cc1ccccc1NC(=O)CC(=O)c1ccccc1 210664 JBEQBHKZZYOFCW-UHFFFAOYSA-N 253.301 3.207 0 50 CGAA O=C1c2ccccc2C(=O)N1c1ccc(O)c2ccccc12 227153 SURIQYSDAVUTDF-UHFFFAOYSA-N 289.290 3.346 0 50 CGAA CCC[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 288090 FNNCKHVVXXHKKR-QMMMGPOBSA-N 296.219 3.460 0 50 CGAA O=C(COc1ccc2ccccc2c1)NCc1ccco1 323937 WIUXMMPOOJWOPJ-UHFFFAOYSA-N 281.311 3.128 0 50 CGAA COc1ccc(Cl)cc1NC(=O)Nc1nccs1 399701 WMCYIVQIJPDOND-UHFFFAOYSA-N 283.740 3.449 0 50 CGAA NC(=O)N[C@@H](CCc1ccccc1)c1ccccc1 438244 GAHGUTQKHNHYJG-HNNXBMFYSA-N 254.333 3.029 0 50 CGAA COC(=O)c1scc(-c2ccc(Cl)cc2)c1N 2528727 MMXZJXMGUFZHIJ-UHFFFAOYSA-N 267.737 3.437 0 50 CGAA O=C(O)C[C@@H](c1cccnc1)c1c[nH]c2ccccc12 2545448 FFYYHPUQJZQSOA-ZDUSSCGKSA-N 266.300 3.170 0 50 CGAA Cc1cc(NC(=O)c2csc3c2CC[C@@H](C)C3)no1 2708159 TZRAQDAPAWMLRS-MRVPVSSYSA-N 276.361 3.422 0 50 CGAA COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1OC 2779974 VCNDIQAPSXXUTG-UHFFFAOYSA-N 299.326 3.159 0 50 CGAA biogenic CC(=O)c1cccc(NC(=O)NCCc2ccccc2)c1 3086097 BIDBVFRFSXGXSU-UHFFFAOYSA-N 282.343 3.253 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc(O)c1 4248194 QPXOYPGATASOSR-AWEZNQCLSA-N 286.356 3.151 0 50 CGAA Cc1cc(C)n(S(=O)(=O)c2cc(C)c(Cl)cc2C)n1 6527749 NPEDDEUMXATFNX-UHFFFAOYSA-N 298.795 3.007 0 50 CGAA CCOc1ccc(C(=O)N(CC)Cc2ccncc2)cc1 6715636 LGEWNTBTZMYJFN-UHFFFAOYSA-N 284.359 3.143 0 50 CGAA COc1ccccc1-c1nc2c(C)cccn2c1C=O 6849413 AAWZBDYLRXIGAR-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@]3(C)CC=CC[C@@]23C)cc1 101042950 JHDVUWWYNQYGJA-JKSUJKDBSA-N 291.416 3.114 0 50 CGAA Cc1nsc(NC(=O)N(C)C2CCCCCC2)n1 55090356 SEGOVKUULXTPSU-UHFFFAOYSA-N 268.386 3.033 0 50 CGAA CC(=O)Nc1cc(NC(=O)Cc2cccs2)ccc1C 10778727 FVDRMXNEMDVYPV-UHFFFAOYSA-N 288.372 3.196 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)c1cccc(O)c1 20299013 FDDJGZXUVCELHP-UHFFFAOYSA-N 265.671 3.437 0 50 CGAA CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 119298788 AYNZGUWWDHAFSM-OJLVUWQFSA-N 294.439 3.212 0 50 CGAA NC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 298168 OXNMRMBSZIPWFI-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA CC(=O)c1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1 6855460 FUKWUHABWPUSSB-UHFFFAOYSA-N 296.351 3.251 0 50 CGAA CN(Cc1cccc(F)c1)c1nc2ccc(F)cc2n1C 431030611 PCRANGMJSVMAAK-UHFFFAOYSA-N 287.313 3.488 0 50 CGAA O=C1CCCN1c1ccc(OCc2ccccc2)cc1 78901578 PANOEHAZOBSAPS-UHFFFAOYSA-N 267.328 3.392 0 50 CGAA CCCCC1CCC(C(=O)N2CCc3[nH]ncc3C2)CC1 124394320 SSUGBNGRIRDRMF-UHFFFAOYSA-N 289.423 3.291 0 50 CGAA CCc1ncc(CN[C@H]2CCCc3cc(OC)ccc32)o1 449608546 IHTQFKPPOKFWDF-INIZCTEOSA-N 286.375 3.413 0 50 CGAA O=C1NC[C@@H](c2ccccc2)Sc2ccccc21 32254974 AVCFUYURQJNPDN-AWEZNQCLSA-N 255.342 3.263 0 50 CGAA Cc1cccnc1C[C@@H](C)n1cnc2c(C)csc2c1=O 32519464 BFMOMMJCMOWHHM-GFCCVEGCSA-N 299.399 3.274 0 50 CGAA Cc1c(C(=O)N[C@@H]2CCCC2(C)C)cnn1-c1ccccc1 174963397 OVPLNGQTWQMPTI-MRXNPFEDSA-N 297.402 3.489 0 50 CGAA CC(=O)Nc1ccc(N)cc1OCc1ccc(C)cc1 334161227 WTPYKGBTWKCJMO-UHFFFAOYSA-N 270.332 3.115 0 50 CGAA Cc1c(C(=O)Nc2ccccc2)c(=O)[nH]c2ccccc12 146614098 OJWIJYNDJZTRQX-UHFFFAOYSA-N 278.311 3.089 0 50 CGAA Cc1ccc([C@@H](C)CCN2CCC(c3ncon3)CC2)o1 97638059 ZRWOSRUDIKXHDS-LBPRGKRZSA-N 289.379 3.344 0 50 CGAA CC(C)(C)OC(=O)NC[C@H]1CCNc2ccccc21 238171882 ROBBWGFHMQBQEA-LLVKDONJSA-N 262.353 3.111 0 50 CGAA CCC(=O)NCc1ccccc1-c1ccc(F)c(CO)c1 96163267 YBDQIAAKZQSWCQ-UHFFFAOYSA-N 287.334 3.011 0 50 CGAA O=c1cc(CN2Cc3ccccc3C2)[nH]c2ccccc12 91645757 FQWUXVQZNIULIV-UHFFFAOYSA-N 276.339 3.044 0 50 CGAA CCc1nc(C)c(C(=O)NCc2cc3ccccc3o2)o1 568944039 MUJYDGAMWLWWOR-UHFFFAOYSA-N 284.315 3.222 0 50 CGAA O=Cc1cc(Cl)c(OCC(F)F)c(Cl)c1 575442026 DEMLZVLZYFEZQE-UHFFFAOYSA-N 255.047 3.450 0 50 CGAA CCCC[S@@](=O)Cc1ccc(Br)cc1 65337435 JWNSEDQFGZSOBQ-AWEZNQCLSA-N 275.211 3.498 0 50 CGAA in-vitro Cc1cc2ccc(I)cc2[nH]1 96320692 DRXPJHSIXYRNKC-UHFFFAOYSA-N 257.074 3.081 0 50 CGAA in-vitro CC(=O)c1ccc(-c2nc(-c3ccncc3)no2)cc1 170606355 GBMVSOPZEIIHBX-UHFFFAOYSA-N 265.272 3.001 0 50 CGAA CC(C)[C@H](C(=O)O[C@H](C)C1CCCCC1)N1CCCC1=O 170626568 CYYDTCAMZIGLHR-CZUORRHYSA-N 295.423 3.145 0 50 CGAA Cc1nc2[nH]cnc2cc1-c1cc(Cl)c(O)cc1F 1245672030 PQRMIQNHEDIBNF-UHFFFAOYSA-N 277.686 3.431 0 50 CGAA CSc1ccccc1CN(C)CCn1ccnc1C 216283009 NRIBLGUECBOPQE-UHFFFAOYSA-N 275.421 3.045 0 50 CGAA O=C1CC[C@@H](NCCC2=CCCCC2)CCN1CC1CC1 1506422516 PWZGVFDORFTSNA-QGZVFWFLSA-N 290.451 3.258 0 50 CGAA CCc1c(C(=O)N2CC[C@](C)(O)[C@H](CC)C2)csc1C 211238317 PNVFUWXBCMCUQF-WBMJQRKESA-N 295.448 3.242 0 50 CGAA CCNCCOc1cccc(Oc2ccccc2)c1 6704042 DISGWGOMIGPWCX-UHFFFAOYSA-N 257.333 3.467 0 50 CGAA COc1ccc(Cn2cc(-c3cccc(C=O)c3)cn2)cc1 1775970443 BPUBXGPOUPKNPX-UHFFFAOYSA-N 292.338 3.420 0 50 CGAA Brc1cccnc1OCc1ccccc1 12359495 RPBPHGSYVPJXKT-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA c1cnc(-c2ccnc(N[C@@H]3CC[C@H]4CCC[C@H]4C3)n2)cn1 333516657 GEEBNTIPSARNRC-HZSPNIEDSA-N 295.390 3.314 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2ccc(C(=O)O)o2)cc1C 262166733 LBUQOJQIWZYRGT-LLVKDONJSA-N 287.315 3.086 0 50 CGAA C=CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1 1120461585 JIDFFQWAUFZLLZ-UHFFFAOYSA-N 281.237 3.016 0 50 CGAA CCc1noc([C@@H](CC)Nc2cccnc2Cl)n1 874434892 GWIIBPMOFIWTKL-MRVPVSSYSA-N 266.732 3.244 0 50 CGAA CCN(CCc1ccccn1)CC12CCC(C)(CC1)OC2 952994328 ZRAOJEKIJFCYFT-UHFFFAOYSA-N 288.435 3.295 0 50 CGAA Cc1nccc2c(NCc3cnc4n3CCC4)cccc12 952994257 NSGIRCFKBSXQND-UHFFFAOYSA-N 278.359 3.298 0 50 CGAA c1cc(OC[C@H]2C[N@@]2CC2CC2)cc(Oc2ccncc2)c1 1875381289 PSYDTGCQGOOQLW-FOIQADDNSA-N 296.370 3.347 0 50 CGAA C[C@@H](NCc1ccc(F)cc1)c1cc(C(F)(F)F)n[nH]1 1775996930 NONJHPDNHRRHAH-MRVPVSSYSA-N 287.260 3.418 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)CC[C@H]1CCNC1 250688916 IETVUNUTZUTRCA-ZNMIVQPWSA-N 280.456 3.097 0 50 CGAA C1=C(CCN[C@H]2CCOC3(CCOCC3)C2)CCCC1 82099169 PASYKMPXOJSWBX-INIZCTEOSA-N 279.424 3.195 0 50 CGAA CC(=O)c1sc2nc(-c3ccncc3)ccc2c1N 15085503 XPYODGMKAYDMRG-UHFFFAOYSA-N 269.329 3.143 0 50 CGAA C[C@H]1C[C@@H](C)C[C@@H](C)N1C(=O)CSCc1cccnc1 2325768150 WNSXRWMGZRAGCF-BTTYYORXSA-N 292.448 3.350 0 50 CGAA Cc1cc(N(C)CC2(Cc3ccccc3)CC2)n[nH]1 2325826355 ZOJOODDYIPWHAD-UHFFFAOYSA-N 255.365 3.177 0 50 CGAA CC[C@H](C(=O)Nc1c[nH]ccc1=O)c1cccc(Cl)c1 2325849856 CBDPINMCVGRBCP-LBPRGKRZSA-N 290.750 3.161 0 50 CGAA CC(C)Oc1nnc(SCCCc2cccnc2)s1 916748030 XBHKNZQBYKVHRL-UHFFFAOYSA-N 295.433 3.445 0 50 CGAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 29588 KQLDPPYBCFCIJC-LBPRGKRZSA-N 287.812 3.293 0 50 CGAA Cc1cc(F)c(F)cc1C(=O)N1CCC(C)CC1 140141 UJVSMYGMJLJCRF-UHFFFAOYSA-N 253.292 3.145 0 50 CGAA COc1ccc(-c2nc3cc(N)ccc3o2)cc1OC 168864 WXHYQSJGVYVZKK-UHFFFAOYSA-N 270.288 3.094 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2O)cc1 361260 ANXJHQPAJDVVCM-UHFFFAOYSA-N 291.372 3.118 0 50 CGAA CN(CCCC(=O)O)c1nc(-c2ccc(F)cc2)cs1 381946 VSEDPMZRMQGGDT-UHFFFAOYSA-N 294.351 3.250 0 50 CGAA CSc1ccc(OCC(=O)N2CCc3ccccc32)cc1 472055 KKNZWQMNNRVQKZ-UHFFFAOYSA-N 299.395 3.377 0 50 CGAA CC[C@@H](C)N([C@H](C)CC)S(=O)(=O)c1ccccc1 474823 SYAGEZVASZWDDV-CHWSQXEVSA-N 269.410 3.274 0 50 CGAA Cc1csc(NC(=O)c2cccc(Cl)c2)n1 477397 MXGUAAMFCPDOEZ-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA in-vivo Cc1ccc(SCCC(=O)NCc2ccncc2)cc1 555087 ZGEZXVDGEQSGEI-UHFFFAOYSA-N 286.400 3.189 0 50 CGAA Nc1c(C(=O)Nc2ccccc2)oc2ccccc12 2205234 NMVUHQWKVSAJQO-UHFFFAOYSA-N 252.273 3.267 0 50 CGAA COc1ccc(OCc2cc(C=O)ccc2OC)cc1 2388759 ZKUGDTDKDWQEME-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA biogenic,in-vitro COC(=O)C[C@H](NC(=O)c1ccc(C)cc1)c1ccccc1 2473033 UBFSZTFOBCCTLL-INIZCTEOSA-N 297.354 3.029 0 50 CGAA Cc1ccc(C)c(CN2CCN(c3ccccn3)CC2)c1 4978300 DCFLZEDCMGAMQC-UHFFFAOYSA-N 281.403 3.021 0 50 CGAA Fc1ccc(-c2noc(COc3ccccc3)n2)cc1 6729088 YDVKLVYVSCRJCQ-UHFFFAOYSA-N 270.263 3.455 0 50 CGAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC(C)C 6746956 YYTSTDSMDCYLPA-GFCCVEGCSA-N 255.745 3.022 0 50 CGAA COc1ccccc1OCCCN1CC[C@@H](C)[C@H](C)C1 103408266 UGXGDJLLVSDCMC-HUUCEWRRSA-N 277.408 3.442 0 50 CGAA CC[C@H](Oc1ccccc1F)C(=O)NC1CCCC1 8495834 LXDKLJPTEBFERG-ZDUSSCGKSA-N 265.328 3.042 0 50 CGAA c1ccc(CNc2ccc3c(c2)nc2n3CCOC2)cc1 8655652 HJGOZCWEYUFERK-UHFFFAOYSA-N 279.343 3.179 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cc(C)on1 8939764 XLIRWOICAXUXGG-ZDUSSCGKSA-N 274.320 3.088 0 50 CGAA c1ccc(-c2ccc(-c3ccnc4ncnn34)cc2)cc1 22607203 PVAIXTVDTDBJKQ-UHFFFAOYSA-N 272.311 3.458 0 50 CGAA O=C(O)c1ccncc1-c1ccc(OC(F)(F)F)cc1 65348902 JDRYLAIURDJPPT-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA Cc1ccc([C@H]2CCN(CC3(O)CCC3)C2)c(C)c1 348332392 TWMNOAPTRYGFCO-HNNXBMFYSA-N 259.393 3.008 0 50 CGAA CC(C)c1ccoc1-c1noc(C[C@@H](C)n2cccn2)n1 351318425 YNRNWHPMEAIKOW-LLVKDONJSA-N 286.335 3.453 0 50 CGAA CC(C)n1cnc(C(=O)N2C[C@@H](C)C[C@@H]2c2cccnc2)c1 328586562 FQFWKICEXSRTHH-XJKSGUPXSA-N 298.390 3.082 0 50 CGAA COc1ccc(N)c(C(=O)c2ccc(Cl)cc2)c1 79871093 MIQUXYBYLZSOIJ-UHFFFAOYSA-N 261.708 3.162 0 50 CGAA Cc1cc(C(=O)N(C)c2ccccn2)c(C(F)(F)F)o1 335327898 GUUFETYVZDPEBC-UHFFFAOYSA-N 284.237 3.278 0 50 CGAA O=C([C@H]1CCOC1)N(Cc1ccsc1)c1ccccc1 156314564 VXRZOTHLYHMCFN-AWEZNQCLSA-N 287.384 3.318 0 50 CGAA Cc1cccc(NC(=O)c2cc3c([nH]c2=O)CC[C@@H](C)C3)c1 71375425 AYSFAVXTDAAJJE-GFCCVEGCSA-N 296.370 3.060 0 50 CGAA CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCO[C@H](C2CC2)C1 332878512 AYNZGUWWDHAFSM-OEAJRASXSA-N 294.439 3.212 0 50 CGAA Cn1ccnc1-c1nccn1-c1cc(C(C)(C)C)ccc1O 77299136 LIPUXVCONGMQIQ-UHFFFAOYSA-N 296.374 3.276 0 50 CGAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C[C@@H]1c1ccccc1 49581908 YOQSWKMNZBOUGT-CHWSQXEVSA-N 291.347 3.069 0 50 CGAA Cc1nn(C)c(CCc2ccccc2)c1Br 44125354 HMHPXSUURILHKU-UHFFFAOYSA-N 279.181 3.276 0 50 CGAA CCc1nc(N[C@H]2CCN(Cc3ccccc3)C2)ncc1C 426393072 SIUWSGRZQOBJME-INIZCTEOSA-N 296.418 3.034 0 50 CGAA C[C@H](NC(=O)N(C)CC(F)(F)F)c1ccc2[nH]ccc2c1 426490332 POOKPFNCYBZEDP-VIFPVBQESA-N 299.296 3.433 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccnc(Cl)c2)C1 238105041 AVLRGBXWMITPNW-LLVKDONJSA-N 298.770 3.123 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@H](CCC(N)=O)C1 179708644 DFBNOGSLOXRTIC-OKACTXMXSA-N 286.419 3.067 0 50 CGAA CCc1ccnc(C(=O)N(CC)c2cccc(F)c2)c1 180148499 SXPUREHRDMBGOA-UHFFFAOYSA-N 272.323 3.450 0 50 CGAA Clc1cccc(Cc2cnc([C@H]3CCCNC3)o2)c1 96032183 WIEBQJWKADOABN-LBPRGKRZSA-N 276.767 3.386 0 50 CGAA CC(C)(C)n1ncnc1Cc1c(F)cccc1Cl 826621890 ZYZZKJORZRFTHY-UHFFFAOYSA-N 267.735 3.416 0 50 CGAA CCN(CC)CCN(C)CC1=CC[C@H]2C[C@H]1C2(C)C 823078476 QIYSWCGAMOSFCZ-JKSUJKDBSA-N 264.457 3.252 0 50 CGAA C[C@@H]1CC(Nc2cncc(Br)c2)C[C@@H](C)O1 300761538 LHMQSNXJWBVOED-RKDXNWHRSA-N 285.185 3.212 0 50 CGAA Cc1ccc(F)cc1C(=O)NCC[C@@H]1CCO[C@H](C)C1 273570942 OGWGUUIJLLUFCH-CHWSQXEVSA-N 279.355 3.069 0 50 CGAA Cc1cnc(C2CCN(c3ncnc4[nH]ccc34)CC2)s1 277670916 PSEWXHAJFSKBQX-UHFFFAOYSA-N 299.403 3.107 0 50 CGAA CO[C@]1(C)CCCN(C(=O)Nc2cccc(F)c2)CC1 279849032 IKQLJAKACUFVKF-OAHLLOKOSA-N 280.343 3.249 0 50 CGAA O=C(NCc1cncc(Br)c1)OC1CCCC1 703069400 REEVNBBFGDEMRX-UHFFFAOYSA-N 299.168 3.013 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@@H]1Cn1ccnc1 192972765 MLTJCUXWLVMBQP-FXFXYLOPSA-N 281.403 3.451 0 50 CGAA Fc1cccc(Cl)c1CNC1CSCCSC1 1506423410 WBJYYIYGLUHLJI-UHFFFAOYSA-N 291.844 3.417 0 50 CGAA CCc1nocc1CN1CCC[C@@H](c2ncc(C)s2)C1 1615582614 ACYOOFMVWSDKRV-GFCCVEGCSA-N 291.420 3.382 0 50 CGAA Cc1ncsc1CN[C@@H]1CCOCC12CCCCC2 1616031312 KSBBGAQJEMHWGK-CQSZACIVSA-N 280.437 3.281 0 50 CGAA Cc1cccc(C)c1OC1CN(Cc2scnc2C)C1 1506396018 LZZUVUAHEFAKEC-UHFFFAOYSA-N 288.416 3.332 0 50 CGAA N[C@H]1CCCN(Cc2ccc(Cl)c(C(F)(F)F)c2)C1 225615965 RLZFLFBUPAOHCY-JTQLQIEISA-N 292.732 3.282 0 50 CGAA Cc1cc2oc(SCC(=O)O)nc2c(C)c1Cl 1776111124 OQBUWYCTWRCRAZ-UHFFFAOYSA-N 271.725 3.275 0 50 CGAA CC(C)(C)C1CCC(NC(=O)c2ccncc2)CC1 12381367 DGPINIXNKHPCDR-UHFFFAOYSA-N 260.381 3.416 0 50 CGAA C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1 12383304 YKTLUJNRAQTAMS-UFBFGSQYSA-N 288.174 3.291 0 50 CGAA CC(C)(C)NC[C@H](O)COC1CCC(C(C)(C)C)CC1 13302846 JDRMHRUCDHAVRN-SLTAFYQDSA-N 285.472 3.357 0 50 CGAA C[C@@H]1CN(C(=O)c2cc(Cl)cc(Cl)c2)C[C@@H](C)O1 13327349 XHRVIEPSGAGYKY-RKDXNWHRSA-N 288.174 3.243 0 50 CGAA COc1ccccc1CCNC(=O)c1ccc(Cl)s1 13327937 IJHCGPBLRVEGNB-UHFFFAOYSA-N 295.791 3.383 0 50 CGAA COc1ccc(Nc2nc(C)c3c(n2)C[C@@H](C)CC3=O)cc1 16956955 HTKOMUMCZSWTIY-SNVBAGLBSA-N 297.358 3.302 0 50 CGAA c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1 1839355 QQMXLTVFXLYHPN-UHFFFAOYSA-N 294.354 3.229 0 50 CGAA in-vitro CN(CC(=O)NCc1ccc(Cl)cc1)C1CCCCC1 7786522 QKBSZIWYHOFIPJ-UHFFFAOYSA-N 294.826 3.221 0 50 CGAA c1cc(OC[C@H]2C[N@]2C2CCC2)cc(C2CCOCC2)c1 1875379040 MGOPECOJYCOGKI-IEBWSBKVSA-N 287.403 3.196 0 50 CGAA Cc1conc1CNC1(c2noc(C(C)C)n2)CCCC1 878147464 JHYNMEPDFWHCOZ-UHFFFAOYSA-N 290.367 3.049 0 50 CGAA Cc1cccc2nc(N3CC[C@@H](CCN(C)C)C3)sc12 895326318 ZAVOTNVYXAXOSV-CYBMUJFWSA-N 289.448 3.383 0 50 CGAA COc1ccnc(CN(C)Cc2sccc2C)c1OC 354878423 ZTHAYIGSOWJLHR-UHFFFAOYSA-N 292.404 3.101 0 50 CGAA CCOc1ccccc1OCCCN(CC)CC 9261499 SOBBUQNCQPRSHJ-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccc(C)c(C)c2)c1 98178 PYGJAROOVQXYHA-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA C[C@H]1Cn2c(nnc2-c2cccc(Cl)c2)S1 108471 RJCOOBCVRGCHHP-ZETCQYMHSA-N 251.742 3.093 0 50 CGAA COc1ccc(-c2nc3ccc(C)cc3c(=O)o2)cc1OC 179758 LTJKBUVGIHGQRF-UHFFFAOYSA-N 297.310 3.181 0 50 CGAA CNC(=O)OCc1ccc(-c2ccc(Cl)cc2)o1 188728 FKATYIBTFUZEBH-UHFFFAOYSA-N 265.696 3.456 0 50 CGAA CC1(C)C[C@@H](CCC(=O)Nc2ccccc2Cl)C(=O)O1 209126 QVGRTRPBPPTWIF-SNVBAGLBSA-N 295.766 3.400 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(F)cc1F 209657 UQLHPOKQEOLVRC-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA CC(C)COC(=O)c1ccccc1OC(=O)c1ccncc1 240856 GOPARTHBFWEFIU-UHFFFAOYSA-N 299.326 3.114 0 50 CGAA CCN(CC)C(=O)c1ccccc1NC(=O)c1ccco1 350286 ZUMSZUMDNGNXHN-UHFFFAOYSA-N 286.331 3.014 0 50 CGAA Cc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1 441219 ATDHPQVULGXMCW-UHFFFAOYSA-N 270.357 3.372 0 50 CGAA COC(=O)c1ccc(Oc2ccc(OC(C)=O)cc2)cc1 1233185 CRVORYUCMCUKJW-UHFFFAOYSA-N 286.283 3.191 0 50 CGAA CCN(CC)CCNC(=O)c1ccc(-c2ccccc2)cc1 1781572 ZCVJWCYLHNDEFU-UHFFFAOYSA-N 296.414 3.425 0 50 CGAA CCN(CC)C(=O)c1ccc(-c2cnn(CC)c2C)cc1 2356153686 QTZQINCTFSFKQH-UHFFFAOYSA-N 285.391 3.360 0 50 CGAA Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1 2839822 LXUZRBOJACWYLG-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 2842065 BGPATWTWFJFTSL-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1 4196751 ZTYNZFSCUSFIHC-UHFFFAOYSA-N 269.300 3.002 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccc3nccnc3c2)c1 4821427 NUDUNGYQINWASM-UHFFFAOYSA-N 291.310 3.085 0 50 CGAA CCCCn1nnnc1NCc1ccc(-c2ccccc2)o1 7262192 LYUPZNPWSWEBLZ-UHFFFAOYSA-N 297.362 3.345 0 50 CGAA CC(C)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 10461543 YMZOFBWFGXVDHW-UHFFFAOYSA-N 282.343 3.077 0 50 CGAA C[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)n1cncn1 8714546 VNJAMAZYLQNIMQ-QMMMGPOBSA-N 299.161 3.175 0 50 CGAA COc1ccccc1CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101778923 ZLVPZZDGZQTOML-RZLSGREXSA-N 287.403 3.179 0 50 CGAA CNC(=O)c1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 9314879 UFLOVZJIDUCWNC-UHFFFAOYSA-N 296.370 3.422 0 50 CGAA Clc1ccc2[nH]c(-c3cccn3-c3ncccn3)nc2c1 55281060 NNMHWCDOPAGLKV-UHFFFAOYSA-N 295.733 3.464 0 50 CGAA Nc1cc(Cl)cc(Br)c1Br 67799959 XYKXVVIGWAODOM-UHFFFAOYSA-N 285.366 3.447 0 50 CGAA COc1ccc(-c2cc(C3(O)CCCC3)on2)cc1 4344134 VFWCAHUNFKTQGO-UHFFFAOYSA-N 259.305 3.112 0 50 CGAA CN(Cc1ccccc1)C[C@@H]1CCCN2CCCC[C@H]12 72158782 KCENJVZCYPERTL-ZWKOTPCHSA-N 272.436 3.383 0 50 CGAA C[C@H]1C[C@H](c2ccccc2)CN1C(=O)NCc1cccnc1 172307297 RKHUWTLWZBWNBE-YOEHRIQHSA-N 295.386 3.169 0 50 CGAA COc1ccc(CNc2cccc(Br)n2)cc1 38537580 UIZZSZJHTBHBCS-UHFFFAOYSA-N 293.164 3.465 0 50 CGAA CCN1CCC[C@@H](c2nccn2CCOc2ccccc2)C1 71749720 NPXRJRVUCAQFQW-MRXNPFEDSA-N 299.418 3.161 0 50 CGAA C[C@@H]1SCCN(CCO[C@H]2CCCC[C@H]2C)[C@@H]1C 240897266 IRRIGORCGFNXCU-KBXIAJHMSA-N 271.470 3.408 0 50 CGAA CCn1cc([C@@H](C)N=c2cc(C)[nH]c3ccc(F)cc23)cn1 450875517 NTENLQQYQDAWGM-GFCCVEGCSA-N 298.365 3.494 0 50 CGAA CN(C)c1ccc(NC(=O)c2cccc(F)c2)cc1F 48513971 ROMGMVQMIHUQKR-UHFFFAOYSA-N 276.286 3.283 0 50 CGAA C[Si](C)(C)c1c(F)cc(Br)c(C=O)c1F 196288317 UPLRYNSZBTZXGM-UHFFFAOYSA-N 293.183 3.085 0 50 CGAA Cc1ccc(C2=CN(O)[C@@H]3CCCC[C@@H]3[N+]2=O)cc1 334157204 CPFJHVGOGWKMMI-KGLIPLIRSA-N 259.329 3.088 0 50 CGAA Cc1ccc(Cl)c(CN2C(=O)CC[C@@H]2C)c1F 95507266 UGNIXYBIOVMPPW-VIFPVBQESA-N 255.720 3.298 0 50 CGAA Cc1nc2ccc(-c3nc([C@H]4CCOC4)no3)cc2s1 96141683 CWNHZCWNMBJGBI-JTQLQIEISA-N 287.344 3.159 0 50 CGAA CC(C)Nc1ccc(-c2ccc(CN(C)C)cc2)nn1 97743375 NCEDHTZUJKQJIY-UHFFFAOYSA-N 270.380 3.026 0 50 CGAA COc1cccc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C)c1 249334072 QFWVXYWNYPKKKK-UGFHNGPFSA-N 259.349 3.015 0 50 CGAA CCOCCCNC(=O)Nc1ccc2sc(C)nc2c1 244899634 ZNCVFRIVMRRPJE-UHFFFAOYSA-N 293.392 3.153 0 50 CGAA FC(F)Oc1cccc(Br)c1S 263624294 PAZBTRBIZREDGS-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA C[C@@H](CO)CCNC(=O)Nc1cccc(-c2ccco2)c1 299763099 YOEGPJIQQPXJHL-GFCCVEGCSA-N 288.347 3.087 0 50 CGAA CCc1c(C)sc2ncn(Cc3ccnc(C)c3)c(=O)c12 584898993 UVCQMNSFZMWLNX-UHFFFAOYSA-N 299.399 3.081 0 50 CGAA O=C(CSc1ccc(Cl)cc1)NC1CCCC1 450053 AYYZBKVHEDPSCQ-UHFFFAOYSA-N 269.797 3.491 0 50 CGAA CCN1CCCC[C@@H]1CNc1nc(-c2ccccc2)no1 674263124 SZEPSZDWTYHRTD-CQSZACIVSA-N 286.379 3.023 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)N2CCOC3(CCC3)C2)s1 170058963 IABWYMIGTZEBKF-GFCCVEGCSA-N 294.420 3.082 0 50 CGAA COc1cccc2cc([C@H](C)N[C@@H]3CCCC[C@H]3O)oc12 186794343 PSQDUUIUJINOKV-IACUBPJLSA-N 289.375 3.396 0 50 CGAA C[C@@H](NC(=O)c1cc(O)nc(C2CC2)c1)c1ccsc1 669900935 OVIQWTYAWKVZLV-SECBINFHSA-N 288.372 3.217 0 50 CGAA O=C(Nc1ccc(-c2nccs2)cc1)Nc1cc[nH]n1 192204143 ARZBKBDMTDXAMJ-UHFFFAOYSA-N 285.332 3.177 0 50 CGAA Cc1c(CS(C)(=O)=O)cccc1NC[C@@H](C)C(C)C 1615605407 OAKVQAYMRNUZSX-GFCCVEGCSA-N 283.437 3.244 0 50 CGAA Cc1cc(N2CCC[C@](C)(CO)C2)nc2cc(F)ccc12 1506411639 SLKJWBNKIYPONS-KRWDZBQOSA-N 288.366 3.281 0 50 CGAA COc1ccc(OC)c2c(C)cc(NCCSC)nc12 1529093892 AZNCSQNEXPUGNB-UHFFFAOYSA-N 292.404 3.335 0 50 CGAA O=C1C[C@H](c2ccc(-c3ccc(Cl)cn3)cc2)CN1 1857735929 DJPJAELBDIXOSL-LBPRGKRZSA-N 272.735 3.006 0 50 CGAA O=C(/C=C/c1c(F)cccc1Cl)NCc1ccncc1 473463 HRWWTAHWMVBJLT-SNAWJCMRSA-N 290.725 3.204 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cc(C3CC3)on2)c1 3908754 AIMLZAWTBBDSEN-UHFFFAOYSA-N 270.288 3.007 0 50 CGAA Cc1cccc(C(=O)N2CCC[C@]3(CCC[C@H]3O)C2)c1C 1704340131 VJMZAPHAFILQBH-SJLPKXTDSA-N 287.403 3.071 0 50 CGAA CCCSCc1nnc2sc(-c3ccccc3)nn12 1772491395 MFRJZMZIUMJCCU-UHFFFAOYSA-N 290.417 3.496 0 50 CGAA CC(C)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 11616001 RXFFITDINAPSGC-UHFFFAOYSA-N 291.354 3.435 0 50 CGAA COC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 12417273 PXKXFHPILNPSTC-UHFFFAOYSA-N 279.295 3.191 0 50 CGAA N=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1 13426576 XXYMSJKQZPMUFX-KPKJPENVSA-N 288.303 3.224 0 50 CGAA CC(=O)Oc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 16651203 QEUYVKQXRWBXCE-UHFFFAOYSA-N 297.310 3.067 0 50 CGAA CC(C)[C@H](C(=O)O)c1ccc(Br)cc1 19726432 XTHIBZBVLKGOEW-JTQLQIEISA-N 257.127 3.273 0 50 CGAA Cc1nc2ccccn2c1-c1nc(-c2cccs2)no1 19885453 MIZZAIXGUIOGNX-UHFFFAOYSA-N 282.328 3.421 0 50 CGAA Cc1cc(C(=O)N2CC[C@@](F)(c3ccccc3C)C2)on1 328586651 SOJVBSYRORQEGT-INIZCTEOSA-N 288.322 3.002 0 50 CGAA COc1nc2ccccc2cc1-c1cncc2nc[nH]c12 1875246803 NFBUETYLNKHBPL-UHFFFAOYSA-N 276.299 3.182 0 50 CGAA C[C@@H](NC1CCN(C)CC1)c1coc2ccccc12 863982333 CYQGGROKARMHHU-GFCCVEGCSA-N 258.365 3.178 0 50 CGAA C=CC(=O)N1C[C@H](CC)Oc2c(Cl)cccc21 863971519 XBKWSTLDEWMTRD-VIFPVBQESA-N 251.713 3.030 0 50 CGAA Cc1ccc(CNCC2([C@H]3CCCCO3)CC2)nc1C 1875279601 MFOMUDDGBFJSID-MRXNPFEDSA-N 274.408 3.137 0 50 CGAA Cc1noc(C)c1-c1ccc(OC[C@@H]2C[N@]2CC2CC2)cc1 1875380889 DGKNTPGKWZEINZ-JXFKEZNVSA-N 298.386 3.431 0 50 CGAA Fc1ccc([C@H]2C[C@H](Nc3ccc(F)nn3)C2)c(F)c1 897108933 JPCBXRWAVIEOJQ-CZMCAQCFSA-N 279.265 3.252 0 50 CGAA Cc1cnccc1CCN1CCC[C@H]1c1cccnc1 583319501 SMLSOZLEHVVESR-KRWDZBQOSA-N 267.376 3.165 0 50 CGAA CC[C@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 30477 HSBGEUFQPXZEJW-LBPRGKRZSA-N 280.799 3.035 0 50 CGAA S=C(Nc1ccccc1)c1nc2ccccc2[nH]1 41233 PUWVMUKHGOGMHL-UHFFFAOYSA-N 253.330 3.351 0 50 CGAA O=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1 147804 NPUMZPHLELCFCT-UHFFFAOYSA-N 256.261 3.029 0 50 CGAA Cc1ccc2occ(C(=O)c3ccccc3)c(=O)c2c1 187396 DMALYLRPTGKCEK-UHFFFAOYSA-N 264.280 3.332 0 50 CGAA CCOc1ccc(C(=O)COC(=O)c2ccccc2)cc1 288955 GAWKHCPARPSXJB-UHFFFAOYSA-N 284.311 3.125 0 50 CGAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1ccccc1 517474 OFWRWKIOGHBYNK-JKSUJKDBSA-N 273.376 3.108 0 50 CGAA C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 1055207 KSQBRBVUPPGKFJ-SKDRFNHKSA-N 287.281 3.003 0 50 CGAA CCCCC(=O)OCC(=O)c1ccc(OCC)cc1 3156474 DJFFYGIBLBLOQR-UHFFFAOYSA-N 264.321 3.001 0 50 CGAA Clc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1 8048401 SFVHGAPJVQGNSZ-UHFFFAOYSA-N 286.722 3.099 0 50 CGAA CSCCCN1Cc2ccccc2OC(C)(C)C1 344074823 RBIISUTXCHKXFM-UHFFFAOYSA-N 265.422 3.413 0 50 CGAA CCN(Cc1cccc(C)n1)Cc1c(C)nn(CC)c1C 55212069 HACGVCBPFVODSE-UHFFFAOYSA-N 286.423 3.245 0 50 CGAA ON1C(c2cccc(Cl)c2)=NNc2ccccc21 25758026 DSYJTEGEWVAQHK-UHFFFAOYSA-N 259.696 3.323 0 50 CGAA CCN(Cc1ccc(-n2ccnc2)cc1)CC1CCOCC1 67850450 RTADAZMODUHWMD-UHFFFAOYSA-N 299.418 3.121 0 50 CGAA CC(C)n1cc(NC(=O)C2(c3ccccc3F)CC2)cn1 119975567 AIRRSTPYXDSVAR-UHFFFAOYSA-N 287.338 3.273 0 50 CGAA CCc1nc(C(=O)Nc2cccc3ncccc23)co1 346528879 BEKBHDICOFZTAE-UHFFFAOYSA-N 267.288 3.038 0 50 CGAA NCC[C@@H]1CCCN(Cc2ccc(Cl)cc2F)C1 67755877 DEEWKVNZTUDXLR-NSHDSACASA-N 270.779 3.040 0 50 CGAA Cc1c[nH]nc1CN[C@H](C)c1cc2cccc(F)c2o1 352899119 QECOUVQJKMRRNA-SNVBAGLBSA-N 273.311 3.454 0 50 CGAA O=C1C[C@@H](c2ccccc2)c2cnn(-c3ccccc3)c2N1 65331098 AOMKCUJCWNNMIO-HNNXBMFYSA-N 289.338 3.346 0 50 CGAA CCCCn1ncc(NC(=O)[C@@H](CCC)NC(C)C)c1C 355145881 FNXIFULVMHIMLR-CQSZACIVSA-N 294.443 3.097 0 50 CGAA O[C@@H]1Cc2ccccc2[C@H]1Sc1nc2ccccc2[nH]1 4002905 RYVATGWKVRMSLP-HUUCEWRRSA-N 282.368 3.313 0 50 CGAA Fc1ccc(CNC(=S)N2CCc3ccccc32)cc1 7351164 LEGSCUWJRHJVCK-UHFFFAOYSA-N 286.375 3.263 0 50 CGAA C[C@H](CCNC(=O)Nc1ccc(Cl)cc1)N1CCCC1 72437001 QFIHSMXKAMLWCS-GFCCVEGCSA-N 295.814 3.336 0 50 CGAA CCOc1ccc(C(=O)N[C@@H](C)CC)cc1Cl 72441208 MHVITZWXFWYOEW-VIFPVBQESA-N 255.745 3.267 0 50 CGAA Cc1cscc1NC(=O)N[C@@H]1C[C@@H](C)n2ccnc21 333576752 ZCOHQPZJBOQVLO-NXEZZACHSA-N 276.365 3.081 0 50 CGAA C[C@@H]1CN(C(=O)[C@H]2CC=CCC2)[C@@H](c2ccccc2)CO1 173729038 UIFHZRRQZHQWCI-HYVNUMGLSA-N 285.387 3.331 0 50 CGAA CC(=O)c1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)C[C@H]2C 334160575 HUHOZRKXJFUYTG-MRVPVSSYSA-N 285.343 3.013 0 50 CGAA CC[C@H](c1ccccc1)N(CC)C(=O)c1cnn2c1CCC2 294833062 XOUHAQIKGCQFHK-MRXNPFEDSA-N 297.402 3.443 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)N(C)CC(F)(F)F)cc1 351523387 GOWFQJOIUWRJDX-SNVBAGLBSA-N 291.338 3.496 0 50 CGAA CCCCCc1nc(Cc2ccc(OC)cc2OC)n[nH]1 822859105 PULPLNPWOWWKDF-UHFFFAOYSA-N 289.379 3.145 0 50 CGAA CN1CC[C@@]2(CCCN(c3nc4ccccc4s3)C2)C1 670457016 OZRVLSDBLGEWQI-INIZCTEOSA-N 287.432 3.218 0 50 CGAA C=CC(=O)N1CCC[C@H](CCCc2ccccc2)C1 1335301307 VAZDDOKHMYRDLC-INIZCTEOSA-N 257.377 3.434 0 50 CGAA c1ccc(-c2ccc(CN3C[C@@H]4CNC[C@@H]4C3)s2)cc1 215149390 MAFGVONGFBSJSD-GASCZTMLSA-N 284.428 3.066 0 50 CGAA C1CC(CN2CCCC[C@@H]2c2nnc([C@H]3CCCO3)o2)C1 408103016 FLMAJALJVPEYCW-ZIAGYGMSSA-N 291.395 3.248 0 50 CGAA Cc1cccc(/C=C/C(=O)N2CCCC3(CC3)C2)c1 185367659 LTTQBXKYIVPOPH-VOTSOKGWSA-N 255.361 3.411 0 50 CGAA O=c1[nH]c2cc(NCc3cc(F)cc(F)c3)ccc2o1 170608726 MLYISCZAYTXROD-UHFFFAOYSA-N 276.242 3.011 0 50 CGAA CCc1nsc(N2CCCC[C@@H]2[C@@H]2CCCC[C@@H]2O)n1 585092952 VSNHWQWXBPDGKA-XQQFMLRXSA-N 295.452 3.011 0 50 CGAA CCCc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1 195541996 IAYPPGTVBRBFEJ-UHFFFAOYSA-N 289.375 3.012 0 50 CGAA CC(C)(C)OC(=O)NCc1nc2ccccn2c1Cl 1615586854 PUEDOCJYIMJNTQ-UHFFFAOYSA-N 281.743 3.012 0 50 CGAA CN(C)C[C@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1 1506400324 DOWVKRGDFGDVGS-GFCCVEGCSA-N 289.810 3.276 0 50 CGAA CCCn1nc(C)c(NC(=O)Cc2cccs2)c1C 1529138616 GSQKAKPJACXPRK-UHFFFAOYSA-N 277.393 3.153 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2CCCCCC2)c1 6690956 HFNZONCNSHMIJR-CQSZACIVSA-N 261.365 3.165 0 50 CGAA COCCOc1ccc([C@@H](C)c2ccc(OC)nc2)cc1 1772702911 AJEOACXAYJVGCI-CYBMUJFWSA-N 287.359 3.267 0 50 CGAA Clc1cccc(OCCN2CCCC2)c1Cl 5023999 KQIROZQFPOFITM-UHFFFAOYSA-N 260.164 3.468 0 50 CGAA Cc1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1 16649618 JFIJUFUHRAXKOU-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA CN(C)c1ccccc1-c1cccc2nc(O)[nH]c12 1857733429 KGVXEYNWEJZZQI-UHFFFAOYSA-N 253.305 3.002 0 50 CGAA Cc1c(Br)cccc1NCc1ncc[nH]1 124894186 TUQSSPAOKOSDDS-UHFFFAOYSA-N 266.142 3.093 0 50 CGAA COc1ccc(CNc2ncnc(C)c2C)c(C)c1OC 1262375826 WHBVQKPMBCMYFV-UHFFFAOYSA-N 287.363 3.031 0 50 CGAA CC(=O)NCc1ccc(N[C@@H](C)c2ccncc2C)cc1 1875285681 WEXJTDOCHKJXKN-ZDUSSCGKSA-N 283.375 3.199 0 50 CGAA Cc1nc2ccccc2cc1NC(=O)[C@@]1(C)C[C@H]2CC[C@H]1O2 886036580 XYPIELONHWRTKA-QBIMZIAESA-N 296.370 3.439 0 50 CGAA CC[C@H](C)[C@H](NC(=O)Nc1conc1C)C(F)(F)F 888047254 RQVMUMCTEMJAAS-RCOVLWMOSA-N 279.262 3.082 0 50 CGAA Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 59632 CKJMBJBYXLDVMX-UHFFFAOYSA-N 254.285 3.035 0 50 CGAA Cc1ccc(NC(=O)[C@H]2C=CCC2)c2cccnc12 2325771068 FYAVZQRTUXCEQF-LBPRGKRZSA-N 252.317 3.448 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2)cc1 119551 HGRVEQFRPBNYLA-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA O=C(CCCC(=O)Nc1ccccc1)Nc1ccccc1 142597 PGNQLKCAVPTIPB-UHFFFAOYSA-N 282.343 3.434 0 50 CGAA CCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1 188579 HQVDWGYUVSZTHP-UHFFFAOYSA-N 250.301 3.153 0 50 CGAA CSc1nnc(-c2ccco2)n1-c1ccccc1 291466 MRPNZZVQCPTYEB-UHFFFAOYSA-N 257.318 3.249 0 50 CGAA CC(=O)C1=C(Nc2ccccc2O)CC(C)(C)CC1=O 446746 UXOUFYLEJFQZTR-UHFFFAOYSA-N 273.332 3.036 0 50 CGAA CC[C@H](C)NC(=O)c1c(-c2ccccc2)noc1C 860139 AMQPQODSWFFVJU-JTQLQIEISA-N 258.321 3.178 0 50 CGAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](C)C3 1775288 ATTDGVWOZPTENQ-JTQLQIEISA-N 276.405 3.383 0 50 CGAA CCCCOc1cccc(C(=O)NCc2ccco2)c1 4141748 RLVZQVIXBQEMCO-UHFFFAOYSA-N 273.332 3.389 0 50 CGAA O=C(CCC1CCCC1)NCc1nc(-c2ccccc2)no1 4513123 BHPJQIVWVLBDEI-UHFFFAOYSA-N 299.374 3.323 0 50 CGAA O=C(Nc1ccc(Cl)cc1)C(=S)N1CCCCC1 4824879 VKASQMZMWYAODT-UHFFFAOYSA-N 282.796 3.092 0 50 CGAA C[C@H](CNC[C@@H]1CCCO1)COc1ccc(Cl)cc1 4845374 RVHYXQDPSBHFRM-DOMZBBRYSA-N 283.799 3.124 0 50 CGAA CCOC(=O)c1c(NC(=O)OC)sc2c1CCCCC2 4866255 HFPOAQCDUYAAHJ-UHFFFAOYSA-N 297.376 3.372 0 50 CGAA COc1ccc(OC)c(NC(=O)N2CCc3ccccc32)c1 6731346 MZGBRWPCLRLRON-UHFFFAOYSA-N 298.342 3.298 0 50 CGAA C[C@@H](NS(=O)(=O)c1cc(F)ccc1F)c1ccccc1 6741407 QDSCQJLKIUAZTR-SNVBAGLBSA-N 297.326 3.004 0 50 CGAA CC(=O)c1ccc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1 109741328 OLKDAUSGJSEBNZ-HWWQOWPSSA-N 273.376 3.444 0 50 CGAA CC(C)c1cc(C(=O)N(C)[C@H](C)c2nccs2)no1 65398177 PZLYSLYUSYNEOP-SECBINFHSA-N 279.365 3.088 0 50 CGAA c1ccc(Cc2noc([C@@H]3COc4ccccc4O3)n2)cc1 32541264 UUCVLLKKSBFWKX-HNNXBMFYSA-N 294.310 3.173 0 50 CGAA O=C(C[C@H](C(=O)O)c1ccccc1)c1ccccc1 396289 BTJVYXJKBFVHPY-AWEZNQCLSA-N 254.285 3.128 0 50 CGAA biogenic CCCC[C@]1(C(=O)O)CC(C)=C(C)C[C@@H]1C(=O)O 5009703 MUJBLAUONXKVPM-RISCZKNCSA-N 254.326 3.079 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCC[C@H]21 34118341 VFSCAXGPMNIWEZ-RYRKJORJSA-N 287.403 3.339 0 50 CGAA Cc1ccc(CNC(=O)CC2CC(F)(F)C2)cc1F 449125052 RMNHMOCWCKKIRN-UHFFFAOYSA-N 271.282 3.186 0 50 CGAA C[C@H](Nc1ccc2cc[nH]c2n1)c1cn2ccsc2n1 72419350 DCLFDKJLCNPFST-VIFPVBQESA-N 283.360 3.445 0 50 CGAA Cc1cncc(C(=O)N2CC=C(c3cccs3)CC2)c1 173568137 JQPWNVXDUIELKG-UHFFFAOYSA-N 284.384 3.381 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](NC(=O)c2ccc(N(C)C)c(F)c2)C1 606818987 JUTDAZIJHLQJFX-IMRBUKKESA-N 292.398 3.446 0 50 CGAA Cc1cc(C)c2cc(CN3CCO[C@H](C(F)F)C3)[nH]c2c1 606442583 HVKZLXLJXZACTB-HNNXBMFYSA-N 294.345 3.251 0 50 CGAA COc1cccc(C(=O)C[C@H](C(=O)O)c2ccccc2)c1 49882207 AKEWACPMOFYPIH-HNNXBMFYSA-N 284.311 3.136 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)N2CCSCC2)cc1 49208992 CYDBVRWRNMFMTP-GFCCVEGCSA-N 281.446 3.051 0 50 CGAA Cc1cscc1-c1c(C)nc2n[nH]c(N)c2c1C 426503401 BNJHAFLSFMTRRX-UHFFFAOYSA-N 258.350 3.194 0 50 CGAA Fc1ccc(Br)c(F)c1OC(F)F 263624854 USGTTZMXKGBTHA-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA Cc1nc(C)c(CSC(=S)N2CCCC2)s1 265998634 IDDLWGKOUCZDJO-UHFFFAOYSA-N 272.464 3.374 0 50 CGAA O=C(Nc1ccc2ccccc2n1)OCC(F)(F)F 584883710 LCBYJGVQCWIOCN-UHFFFAOYSA-N 270.210 3.346 0 50 CGAA CC(C)CCC[C@@H](C)n1cnc2cccnc2c1=O 584901488 ADYASZQBBHJRJZ-GFCCVEGCSA-N 259.353 3.179 0 50 CGAA Cc1nc(C(F)(F)F)nc(-c2cccc3ccnn23)c1C 72453867 IOBOLOMIHGXYPW-UHFFFAOYSA-N 292.264 3.427 0 50 CGAA COc1ccc(Cl)cc1-c1nc(C)nc2c1cnn2C 952872871 QOUZRUPWGOJOQK-UHFFFAOYSA-N 288.738 3.001 0 50 CGAA CC[C@](C)(NC(=O)Nc1ccncn1)c1ccc(F)cc1 631458397 QENXCDXHWDEAFD-HNNXBMFYSA-N 288.326 3.063 0 50 CGAA COc1cccc2c(N3CCC[C@@H]4C[C@@H]43)ccnc12 672322498 BNVKIJKGDJPENU-RISCZKNCSA-N 254.333 3.232 0 50 CGAA C[C@H]1CCSCCN1C(=O)Nc1ccc(Cl)cn1 191497783 RTAVPKBVAZPKKU-VIFPVBQESA-N 285.800 3.094 0 50 CGAA CN(Cc1ccc(Oc2ccccc2)o1)C[C@@H](O)C1CC1 585084569 ACOHTKYGRUKSJS-MRXNPFEDSA-N 287.359 3.275 0 50 CGAA CC(C)(C)c1nccc(N2CCC3(CCOCC3)CC2)n1 585082647 YLSUGRGBEFJSKN-UHFFFAOYSA-N 289.423 3.171 0 50 CGAA CC[C@@H](NC(=O)C[C@@H]1CCC(=O)C1)C1CCCCC1 1775997530 GDLSNIFCVBBBMR-IUODEOHRSA-N 265.397 3.221 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H](C(C)C)O1 1529151473 CMZVBPRCTHTZRF-HUUCEWRRSA-N 278.396 3.071 0 50 CGAA Cc1nn(C[C@H](C)C(=O)Nc2ccc(F)cc2)c(C)c1C 12420392 XJWYHESHADKBKL-JTQLQIEISA-N 289.354 3.222 0 50 CGAA CCCCSc1nnc2c(n1)[nH]c1ccccc12 12630151 JLINGBANGFPKNS-UHFFFAOYSA-N 258.350 3.398 0 50 CGAA CC(C)c1nccc(-c2nccn2-c2cnn(C(C)C)c2)n1 1857692114 PFFOUKRKBUYAAY-UHFFFAOYSA-N 296.378 3.230 0 50 CGAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccn1 293729 QIRPQRUYXYRWSJ-UHFFFAOYSA-N 297.141 3.406 0 50 CGAA C[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 393364 HWQNOBIACRMODQ-NSHDSACASA-N 270.284 3.303 0 50 CGAA in-vitro O=C(Nc1ccncc1F)[C@@H](c1ccccc1)C1CC1 130464581 LNNHXYZAWPUPHW-HNNXBMFYSA-N 270.307 3.353 0 50 CGAA Cc1ccc2c(c1C)OC[C@H]2Nc1ncnc2[nH]ccc12 263994869 LOUVWKOGDFJNCE-CYBMUJFWSA-N 280.331 3.120 0 50 CGAA Cc1noc(COc2ccccc2N2CCC[C@H](C)C2)n1 266335343 UHWUSGWPRDMALC-LBPRGKRZSA-N 287.363 3.193 0 50 CGAA c1ncc(-c2ccc(NCC3CCOCC3)nc2)s1 905307405 MRGYUNFEMPSBNU-UHFFFAOYSA-N 275.377 3.044 0 50 CGAA Nc1ccc([C@H]2CCCN2Cc2ccccc2Cl)nn1 886080377 PIBMSZCBADOALC-CQSZACIVSA-N 288.782 3.049 0 50 CGAA CN(CC[C@H]1CCOC1)Cc1ccc2ccccc2n1 670467169 CMDMCKLEUHYVHJ-AWEZNQCLSA-N 270.376 3.093 0 50 CGAA O[C@@H](COc1ccc(Cl)cc1)CSc1ccccn1 272778 CYLUJDUHSYTCKP-LBPRGKRZSA-N 295.791 3.267 0 50 CGAA CC[C@]1(C)CN(C(=O)Nc2ccnc(C)c2Cl)CCO1 225508828 HFJBOELJTHNYRM-CQSZACIVSA-N 297.786 3.076 0 50 CGAA Cc1ccc2ccc(S(=O)(=O)N3CCCCC3)cc2c1 51404 LSIYEKBZXGWAOE-UHFFFAOYSA-N 289.400 3.323 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 393580 OKUGOHCCKVGQST-PXAZEXFGSA-N 289.375 3.461 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 458383 HIUGYOCFEAZZNM-UHFFFAOYSA-N 278.695 3.144 0 50 CGAA Cc1ccc(C(C)C)c(OCc2nnc(N)s2)c1 520082 MHYYGZIVELRCFH-UHFFFAOYSA-N 263.366 3.131 0 50 CGAA CCOc1ccc(C(=O)NCc2cccnc2)cc1Cl 1095241 GXOLPJRFYPAPMV-UHFFFAOYSA-N 290.750 3.064 0 50 CGAA CNC(=O)CCN1CC2(CCCCC2)[C@H]1c1ccccc1 459734239 FHPYBPHEIRHYFB-QGZVFWFLSA-N 286.419 3.130 0 50 CGAA CCOCCCn1c(-c2ccc(OC)cc2)n[nH]c1=S 2591009 ILRITXGLJQKQSY-UHFFFAOYSA-N 293.392 3.043 0 50 CGAA COC(=O)c1ccccc1NC(=O)N1CCc2ccccc21 6699864 CYIJJFYTJWSHCZ-UHFFFAOYSA-N 296.326 3.068 0 50 CGAA CCCN(CCC)C(=O)Nc1ccc(OC)cc1OC 6730806 NHNLDLMZHRKGGH-UHFFFAOYSA-N 280.368 3.358 0 50 CGAA CCOc1ccc(NC(=O)c2ccc(C(=O)OC)cc2)cc1 10454223 FMSRAIAANHRMFV-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA O=c1[nH]cnc2c1C1(CCCCC1)Cc1ccccc1-2 8742379 PTSJRPANCVVSLC-UHFFFAOYSA-N 266.344 3.195 0 50 CGAA Cc1ccc([C@@H]2CN(CC3Cc4ccccc4C3)CCO2)o1 225639243 MJKMOCHUKAFUCW-IBGZPJMESA-N 297.398 3.376 0 50 CGAA Cc1cc(NC[C@@H](O)C2CCCCC2)nc(C2CC2)n1 116260834 HUOJAOMMKMHJPW-CQSZACIVSA-N 275.396 3.016 0 50 CGAA CCC(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 65396458 FYBDHMVRLUXAHO-AWEZNQCLSA-N 263.356 3.407 0 50 CGAA Cc1nn(C)c2c1[C@@H](c1ccc(CC(C)C)cc1)CC(=O)N2 65496942 PGKIHNTVRNLBCE-OAHLLOKOSA-N 297.402 3.401 0 50 CGAA CCc1noc([C@@H](C)N[C@@H](C)Cc2ccc(C)cc2)n1 20908703 CROOVDAOKHVUTH-QWHCGFSZSA-N 273.380 3.222 0 50 CGAA O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccccc2)cc1 32184168 YSGGHSDBNZOIHX-KHPPLWFESA-N 283.283 3.058 0 50 CGAA biogenic Cc1cccc(I)c1Br 65356633 KEGQEFDADWTVBG-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA Cc1cc(C)n(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1 106315 BNAULTJNNYKXEW-UHFFFAOYSA-N 299.374 3.173 0 50 CGAA Cc1ccccc1CC(=O)N1CCCC[C@H]1c1ncc[nH]1 120167386 MDDJUQRGLJTCQH-HNNXBMFYSA-N 283.375 3.014 0 50 CGAA COCCOC(=O)N1CCCC[C@@H]1c1cccc(F)c1 72418055 RQYTXOUCIBHUOI-CQSZACIVSA-N 281.327 3.136 0 50 CGAA Cc1cc2cc(C(=O)N3CCC[C@]34CCOC4)oc2cc1C 375968022 HIDAZCCRLGVGCP-GOSISDBHSA-N 299.370 3.445 0 50 CGAA Cc1nccn1CC1CCN(C[C@H](C)C(F)(F)F)CC1 215429179 IGNNBHMICWCGEL-NSHDSACASA-N 289.345 3.102 0 50 CGAA COCc1csc(N[C@H]2CCOc3ccccc32)n1 370552931 ZDUZZLCAWJMOGV-LBPRGKRZSA-N 276.361 3.225 0 50 CGAA OCCCn1ccnc1-c1ccc(-c2ccccc2F)o1 71419221 XLMBBGFKLNADNL-UHFFFAOYSA-N 286.306 3.332 0 50 CGAA Cc1c(NC(=O)[C@H]2CCCOC2)cccc1-c1ncco1 335948981 BQWFYYZUTZWBCZ-LBPRGKRZSA-N 286.331 3.015 0 50 CGAA COc1ccc(F)c2[nH]c(C(=O)Nc3ccc(C)cn3)cc12 241139480 JRGFZBSTUKNVBB-UHFFFAOYSA-N 299.305 3.271 0 50 CGAA Cc1[nH]ccc1C(=O)N[C@@H](c1ccccc1)c1nccs1 176244626 CCWMUFXPLHWTET-AWEZNQCLSA-N 297.383 3.299 0 50 CGAA Cc1ccc(C[C@H]2COc3ccccc3C2)c(C)n1 91562774 OILUOAZICABXGB-CQSZACIVSA-N 253.345 3.492 0 50 CGAA Cc1cccc([C@H]2CCCN2C(=O)c2cc(C)nc(O)c2)c1 180147779 ORPAUIUFKVRUGY-MRXNPFEDSA-N 296.370 3.381 0 50 CGAA Cc1cc2cc(C(=O)N3CCC(F)CC3)ccc2o1 97742757 VGVGQBZYHWJNNM-UHFFFAOYSA-N 261.296 3.315 0 50 CGAA Cn1ccc(C(=O)N2CCCC[C@H]2CCc2ccccc2)n1 91745524 QXPZZODRHVBHEE-INIZCTEOSA-N 297.402 3.048 0 50 CGAA CCC1=NO[C@H](CN(C)Cc2ccc3ccccc3n2)C1 240499912 NOPWONFXSLSYOM-INIZCTEOSA-N 283.375 3.222 0 50 CGAA O=C(N[C@H](c1nccs1)C1CC1)N1C[C@@H]2CCC[C@H]2C1 246359823 IJQQTPUEPKHUOO-AVGNSLFASA-N 291.420 3.036 0 50 CGAA Clc1cc(Cl)c(-n2c[n+]3c(n2)CCC3)c(Cl)c1 642771787 CQZUFYQRUVLHTQ-UHFFFAOYSA-N 289.573 3.066 0 50 CGAA CCCn1c(C)nc2cc(NC(=O)c3cc(C)on3)ccc21 952973319 GQSBSHJFILJVOR-UHFFFAOYSA-N 298.346 3.303 0 50 CGAA Cc1[nH]nc2c1CCCN2CCO[C@H]1CCCC[C@H]1C 1473867214 JNDYETNBGTTWHK-DOMZBBRYSA-N 277.412 3.066 0 50 CGAA O=C(Cc1cccnc1)NCc1ccc(C2CCC2)cc1 277558106 JPCKWTYJTFDBQN-UHFFFAOYSA-N 280.371 3.208 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](NC2CC=CC2)CC1 167458982 QMXAMOJZDATKKS-CQSZACIVSA-N 280.412 3.084 0 50 CGAA COc1cc(OC(F)F)ccc1Br 170641256 KPUZODUHXYIKJD-UHFFFAOYSA-N 253.042 3.059 0 50 CGAA in-vitro CC1(C)[C@H]2CC[C@](C)(C2)CN1Cc1nnc(C2CC2)o1 583651716 RRGGDDVCAYSDIH-BLLLJJGKSA-N 275.396 3.348 0 50 CGAA Cc1csc(NC(=O)[C@H]2CCCc3c(O)cccc32)n1 190153451 VEZWAUICIURHAS-LBPRGKRZSA-N 288.372 3.216 0 50 CGAA CC[C@@H](C(=O)O)N(CC)Cc1ccc(Cl)s1 191399135 VERBGGUYHMPMST-VIFPVBQESA-N 261.774 3.087 0 50 CGAA O[C@@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 200997 HUIWTFGNMYHERI-GOSISDBHSA-N 267.372 3.310 0 50 CGAA CCOc1ccc(NC(=O)/C=C/c2ccco2)cc1 574532 JNBHFGXTZZMXPN-MDZDMXLPSA-N 257.289 3.330 0 50 CGAA Cc1ccc2c(C)cc(NCCCn3ccnn3)nc2c1C 1704340473 IRPVMLMJWJSVQY-UHFFFAOYSA-N 295.390 3.254 0 50 CGAA O=C(Nc1ccc(Cl)cn1)N1CC(C2CCCC2)C1 478899321 QNSILABDPSXGNJ-UHFFFAOYSA-N 279.771 3.389 0 50 CGAA CC1(C)C[C@@H]1C(=O)N1CCC(c2ccccc2)CC1 163991237 FISKZJHERDIPBS-OAHLLOKOSA-N 257.377 3.439 0 50 CGAA Cc1c(F)c(C=O)cc(Br)c1Cl 1772575846 UBDVXMVXNJOSNU-UHFFFAOYSA-N 251.482 3.363 0 50 CGAA CCCCCn1cnc2c(=O)oc3ccccc3c21 5385543 DFZWRXWIMMFCPO-UHFFFAOYSA-N 256.305 3.333 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2OC)cc1C 13945958 XQGYUEPHTHZUMZ-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA Cc1ccccc1-c1c[nH]c([C@H]2CC(=O)N(C(C)(C)C)C2)n1 19792280 ZDMCURYSRRBQIX-ZDUSSCGKSA-N 297.402 3.500 0 50 CGAA C[C@H](CCn1cccn1)NCCCn1ccc2ccccc21 158545031 RUCRNLZRSLNFJS-MRXNPFEDSA-N 296.418 3.296 0 50 CGAA CC[C@@H](Oc1ccccc1OC)C(=O)NC1CCCCC1 8041048 CXTBKDAULSIHCO-CQSZACIVSA-N 291.391 3.302 0 50 CGAA CCC(CC)(C(=O)O)C(=O)Nc1nc2ccccc2s1 650290288 KHUNTSBMFFPLKB-UHFFFAOYSA-N 292.360 3.126 0 50 CGAA CC(C)(O)c1ccc(-c2cnc(C3CCOCC3)o2)cc1 904771421 OIIYACCHKHSOEO-UHFFFAOYSA-N 287.359 3.463 0 50 CGAA Cc1cc(NC(=O)N2CCC[C@H]3C[C@@H]32)cnc1Cl 806343335 CFAIHMXRBXKSDD-ONGXEEELSA-N 265.744 3.060 0 50 CGAA Cc1ccc(CCCN2C[C@]34CCC[C@@]3(CN(C)C4)C2)cc1 1875281831 ZKTCULRZPZNVHV-WOJBJXKFSA-N 298.474 3.345 0 50 CGAA O=C(Nc1cnsc1)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 1875270367 VAPMFCNBLNTXAE-UZXYAUHMSA-N 280.368 3.390 0 50 CGAA C=CC(=O)N(C)[C@H](c1ccncc1)c1ccc(Cl)cc1 1875366734 HIVUQEGNFLAEDK-INIZCTEOSA-N 286.762 3.469 0 50 CGAA CC(C)(CCCc1ccccc1)CNCCC(=O)O 1775996716 FPSXHMAGGIWRRF-UHFFFAOYSA-N 263.381 3.100 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2cc(C(=O)O)cs2)on1 872156575 CZHMLBZPRZVRFA-GFCCVEGCSA-N 292.360 3.080 0 50 CGAA CC[C@]1(OC(=O)c2ccccc2)C[C@H](C)N(C)C[C@@H]1C 4525098 NKBPLOQRMUVJTN-ZQIUZPCESA-N 275.392 3.352 0 50 CGAA COc1ccc(O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)cc1 119673 ACZCCNWVCRQVLB-UONOGXRCSA-N 299.370 3.340 0 50 CGAA Oc1cc(N2CCOCC2)c2ccccc2c1Cl 381838 CQMPZTLEBQKQBT-UHFFFAOYSA-N 263.724 3.035 0 50 CGAA CONC(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1 436574 MFOGJSJRFGKYCN-UHFFFAOYSA-N 297.354 3.134 0 50 CGAA O=C(CSc1ccccc1)Nc1ccccc1O 470483 AYHKIEDCIUVEDU-UHFFFAOYSA-N 259.330 3.123 0 50 CGAA O=C(Nc1cccc(O)c1)c1ccc(Br)cc1 1191158 XNMIUFRRGFZNQW-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA C[C@H](NCCOCCOc1ccccc1)c1ccccc1 2822660 YKYJALSJLXEINP-INIZCTEOSA-N 285.387 3.433 0 50 CGAA COc1cccc(CNCc2cc(OC)cc(OC)c2)c1 4891745 UCQDMDJIYCLWPH-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA COc1ccc2[nH]/c(=N\C(=O)Nc3ccccc3)sc2c1 8994439 JHBWYQRKOUBPCA-UHFFFAOYSA-N 299.355 3.371 0 50 CGAA in-man N#Cc1ccc2nc(NC(=O)c3ccccc3)sc2c1 59243200 ZJIJLKRBZAQWSS-UHFFFAOYSA-N 279.324 3.420 0 50 CGAA C[C@]12O[C@@H]([C@@H]3CC=C[C@@H]31)[C@@H]1[C@H](C[C@@H]2O)C[C@H]2CCC[C@H]21 101141035 OQMUJEAZMZLYBP-GGIJASJMSA-N 274.404 3.153 0 50 CGAA Fc1cc(Cl)ccc1-c1nccn1CCn1ccnc1 67695233 YYOPFNLIXPMZCR-UHFFFAOYSA-N 290.729 3.239 0 50 CGAA COc1c(F)cc(COc2ccc(CCO)cc2)cc1F 252494037 NJDLDTKVIVACRW-UHFFFAOYSA-N 294.297 3.087 0 50 CGAA Cc1cnccc1CN(C)Cc1cccn1-c1cccnc1 65431949 QWUZEUNWDCBVSL-UHFFFAOYSA-N 292.386 3.208 0 50 CGAA CCOc1ccccc1NC(=O)c1c(Cl)c(C)nn1C 355701 CINCBKNLQCBJJF-UHFFFAOYSA-N 293.754 3.033 0 50 CGAA C[C@@H](NC(=O)Nc1ccccc1Cl)[C@H]1CCCO1 2772732 UWDQYNUUZAAZEX-BXKDBHETSA-N 268.744 3.029 0 50 CGAA Clc1ccc(CNc2ccccc2-c2nnn[nH]2)cc1 4710652 XORGERLENLLJPU-UHFFFAOYSA-N 285.738 3.132 0 50 CGAA COc1ccccc1OC1CCN(Cc2ccncc2)CC1 72166787 NXRKESIIIAGHPE-UHFFFAOYSA-N 298.386 3.134 0 50 CGAA Cc1cnc(N2CCC[C@@H]2C[C@@H](O)c2ccccc2)nc1C 253417146 XPWSRSSWVJHQQV-IAGOWNOFSA-N 297.402 3.186 0 50 CGAA CN(Cc1cc(C2CC2)n[nH]1)Cc1ccc(Cl)o1 216345232 RURHKXWLEZETEN-UHFFFAOYSA-N 265.744 3.166 0 50 CGAA CCOC(=O)c1ncoc1-c1cccc(Br)c1 43304398 QBOUJAYOCAOVOB-UHFFFAOYSA-N 296.120 3.281 0 50 CGAA C=CC(=O)OCCCOc1ccc2ccccc2c1 149418959 KMRMRUGMDDKJPR-UHFFFAOYSA-N 256.301 3.338 0 50 CGAA CC(=O)c1cc(CN2CC(N3CCCC[C@H]3C)C2)cs1 252484906 GKIDQWWIZXNZHL-GFCCVEGCSA-N 292.448 3.009 0 50 CGAA COCCC(C)(C)C(=O)N1Cc2ccccc2C2(CC2)C1 184619093 DQMXBLLTRWVSML-UHFFFAOYSA-N 287.403 3.123 0 50 CGAA O=C(NC1Cc2ccccc2C1)c1cccc2ncsc12 1940197005 LJMGHONAJQYLOY-UHFFFAOYSA-N 294.379 3.194 0 50 CGAA CSCCC(=O)N[C@@H](CC(C)C)c1cccnc1 299795900 MIPHGTYCDDRSEM-ZDUSSCGKSA-N 266.410 3.038 0 50 CGAA Cc1cc(NCC2(CO)CC2)nc2cc3c(cc12)CCC3 828685116 GOXRZDMKCPWANH-UHFFFAOYSA-N 282.387 3.216 0 50 CGAA Cc1nc([C@H](C)c2ccc(O)cc2)n(C(C)(C)C)n1 828911971 SZNASFYDBDGIGB-SNVBAGLBSA-N 259.353 3.199 0 50 CGAA OC[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccccc1 241121851 JEHNWCQRZHAXKW-CJNLHWCBSA-N 271.404 3.134 0 50 CGAA C[C@@]1(CO)CCCN1Cc1cccc(OC2CCCC2)c1 170088999 RUVHGKCFPYNAQS-SFHVURJKSA-N 289.419 3.355 0 50 CGAA C[C@H]1SCCN(CC(=O)NC2CCCCCCC2)[C@@H]1C 170631132 ISZOAGHFSSVPEE-ZIAGYGMSSA-N 298.496 3.041 0 50 CGAA CCc1cc(NC(=O)Cc2cn3c(n2)CCCC3)ccc1C 651676849 PRTIWEYYSHXRGU-UHFFFAOYSA-N 297.402 3.271 0 50 CGAA Cc1ccc([C@H](C)N(C)CCn2c(C)csc2=O)s1 1875390136 ORNGGWXNSGFQIG-LBPRGKRZSA-N 296.461 3.281 0 50 CGAA COC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 128857 QKRVUMDWLYKSDA-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA Sc1nc2ccccc2c2nc(-c3ccccc3)nn12 5103184 GKTFHQSTJRFGKD-UHFFFAOYSA-N 278.340 3.233 0 50 CGAA Cc1ccc(CC(=O)NCc2ccccc2)c(C)c1 5268107 GMBXNLCDWYHBNM-UHFFFAOYSA-N 253.345 3.162 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)n1 5394596 AEOJKPRDVPHTTM-NSHDSACASA-N 290.750 3.449 0 50 CGAA CCOP(=O)(OCC)[C@H](O)c1ccc(C)cc1 5905427 LVSUDBVMQHGXBF-LBPRGKRZSA-N 258.254 3.252 0 50 CGAA COCCOc1ccc(NC(=O)CC(C)(C)C)cc1 12137874 DTMDHVVBEBMYQJ-UHFFFAOYSA-N 265.353 3.087 0 50 CGAA CN1CC=C(c2ccc(Br)cc2)CC1 13604473 ZLTVWHVXRJSJMU-UHFFFAOYSA-N 252.155 3.168 0 50 CGAA CC(C)n1cnnc1[C@@H](C)Nc1ncccc1Cl 200548195 SQKOGKFLJJNALX-SECBINFHSA-N 265.748 3.081 0 50 CGAA Cc1[nH]nc(-c2ccccc2)c1C(=O)N1C[C@@H]2CCC[C@@H]21 1857704022 AFBVYZZDZGPGHH-KBPBESRZSA-N 281.359 3.010 0 50 CGAA CCN(C(=O)c1occc1C)c1ccccc1C(=O)OC 118620049 DRWRJTCCZBSAFK-UHFFFAOYSA-N 287.315 3.041 0 50 CGAA CC[C@H](O)CN(C)[C@@H](c1cccc(F)c1)c1ccccn1 126960526 RRNNAAWVNAXBGH-RDJZCZTQSA-N 288.366 3.013 0 50 CGAA CC(C)c1ccoc1C(=O)N1CCOC[C@H]1CC1CC1 906446759 AIVIEYJJIHRPMF-CYBMUJFWSA-N 277.364 3.044 0 50 CGAA CC1CCN(C(=O)c2ccc(Br)s2)CC1 16603424 YNCPQUCODLVUHS-UHFFFAOYSA-N 288.210 3.383 0 50 CGAA CC(C)[C@@H](F)C(=O)Nc1ccccc1N=c1cc[nH]cc1 834794544 AYWQXGOZBNEXTQ-OAHLLOKOSA-N 287.338 3.180 0 50 CGAA O=C(Nc1cnc(Cl)c(F)c1)N1CCC2(CCC2)C1 1875296927 VKMSPXFCLYNAGK-UHFFFAOYSA-N 283.734 3.282 0 50 CGAA O[C@]1(c2ccccc2)CCN(Cc2ccccc2Cl)C1 19853623 BSGKDIVDTCEBLL-QGZVFWFLSA-N 287.790 3.434 0 50 CGAA O=C(CCc1ccc(O)cc1)N1CCC2(CCCC2)C1 364909452 DRDIUALXJBGACB-UHFFFAOYSA-N 273.376 3.118 0 50 CGAA Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1 39085 GDWSSDDJVPAHDO-UHFFFAOYSA-N 290.300 3.206 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)cc2)C1 12417500 AOPJBTCNYGCXKQ-PHIMTYICSA-N 251.757 3.458 0 50 CGAA Cc1cccc(NC=C2C(=O)Nc3ccccc32)c1 2049298461 YFGMRMITXJMSFC-UHFFFAOYSA-N 250.301 3.400 0 50 CGAA Cc1cccc(C(=O)N[C@H](C)c2nc3ccccc3n2C)c1 200709 QLUQEDIQMLWFIA-CYBMUJFWSA-N 293.370 3.373 0 50 CGAA Cc1ccc(-c2nnc(C(=O)c3ccccc3)o2)cc1 306514 YJKHEDOPZARNMD-UHFFFAOYSA-N 264.284 3.276 0 50 CGAA COc1ccc(Cc2nc3ccccc3[nH]2)cc1OC 333055 SRWWUKJFRDQIDV-UHFFFAOYSA-N 268.316 3.171 0 50 CGAA biogenic COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1 474370 AWUCUTCJQFHWTG-LSDHHAIUSA-N 297.354 3.446 0 50 CGAA COC(=O)c1ccccc1NC(=O)Oc1ccccc1 484525 UWPAYCMISNVEGF-UHFFFAOYSA-N 271.272 3.084 0 50 CGAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1ccccc1 517475 OFWRWKIOGHBYNK-HOTGVXAUSA-N 273.376 3.108 0 50 CGAA O=C(CSc1ccccc1)NC1CCC(F)(F)CC1 341541905 YCNLPEHWOWSRNS-UHFFFAOYSA-N 285.359 3.473 0 50 CGAA Cc1ccccc1OC(=O)COc1ccc(F)cc1 1162680 YEZDYESDWOFCLY-UHFFFAOYSA-N 260.264 3.119 0 50 CGAA COc1cccc(-c2ocnc2Cc2ccccc2)n1 2356159881 UFIGWCWBIOPZSN-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA Cc1cccc(C)c1NC(=O)COc1ccccc1F 4841994 DWKBTCNSPBRABB-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA Cc1ccc([C@H](CC(=O)O)c2ccccc2)c(O)c1 4844525 TZRXWTWWPAXMIF-CQSZACIVSA-N 256.301 3.307 0 50 CGAA Cc1cccc(CC(=O)Nc2cc(C)cc(C)n2)c1 6715459 RTQILVCLBMQSEP-UHFFFAOYSA-N 254.333 3.188 0 50 CGAA COc1ccc(CNC(=O)Nc2cccc(OC)c2)cc1 6725323 HLKJUFOHSYZQEH-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA C[C@@H](NC(=O)Nc1ccc(Cl)cc1)[C@H]1CCCO1 6726366 XGXSABFVSMKQSP-BXKDBHETSA-N 268.744 3.029 0 50 CGAA C[C@H](NC1Cc2ccccc2C1)c1cn2ccsc2n1 65372146 LJZNOWSHUTVYEC-NSHDSACASA-N 283.400 3.214 0 50 CGAA COC(=O)c1cc(-c2cccc(C)c2C(=O)O)cs1 65354069 TZCOTGYJYDEZBU-UHFFFAOYSA-N 276.313 3.208 0 50 CGAA Cc1cccnc1C[C@@H](C)NC1CCN(CC(C)C)CC1 67713674 XYLOVXZZYDKQHQ-MRXNPFEDSA-N 289.467 3.031 0 50 CGAA COc1ccc([C@@H](CCO)N2Cc3ccccc3C2)cc1 1402318 YRSWYBTYHXZIOW-GOSISDBHSA-N 283.371 3.135 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC1CCCC1 217907120 DXORHDLHFIBRBN-UONOGXRCSA-N 282.428 3.355 0 50 CGAA Cc1ccc(C)c([C@@H]2CN(C(=O)c3ccc[nH]3)[C@H](C)CO2)c1 172728466 BARCIESRBNGYIN-PBHICJAKSA-N 298.386 3.234 0 50 CGAA CN(C(=O)c1cnc(C(C)(C)C)s1)C1CCC1 172702154 HIOFIRJKFRCEAA-UHFFFAOYSA-N 252.383 3.065 0 50 CGAA CC(C)c1cccc(N(C)C(=O)[C@H]2CCn3ccnc3C2)c1 131532613 UANZNGATUHWENZ-HNNXBMFYSA-N 297.402 3.232 0 50 CGAA Cc1ccc(CN2CCC[C@@H]2c2nc(C)no2)c(C)c1 289382270 BZPSCRLPGLPWIQ-OAHLLOKOSA-N 271.364 3.332 0 50 CGAA c1ccc2c(-c3ccc(-n4cccn4)cc3)nncc2c1 426589780 NCNYFRWPXYTWSM-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA CN1CC[C@H]2CC[C@@H](C1)N2C(=O)Nc1cccc(Cl)c1 97631965 RYTDZAXGXSQDGI-KGLIPLIRSA-N 293.798 3.040 0 50 CGAA C[C@@H](Cc1cnccn1)N(C)Cc1ccnc2ccccc12 97578725 PWHGJUQZTQHQFX-AWEZNQCLSA-N 292.386 3.088 0 50 CGAA COC(=O)c1cccc(-c2cc(OC)ccc2OC)c1 97756946 FOAWYVBHOOEJHK-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CC(=O)c1ccc(C[C@@H]2COc3ccccc3C2)nc1 91829709 OURXTYXLJWWJOP-CYBMUJFWSA-N 267.328 3.078 0 50 CGAA Cc1cc(CN(C)Cc2cccc3[nH]ccc23)no1 92255042 XLVXPAHKCSHTGZ-UHFFFAOYSA-N 255.321 3.096 0 50 CGAA COCC1(NC(=O)Nc2ccc(F)c(F)c2)CCCC1 96133184 HHPFFYQVNNEFFT-UHFFFAOYSA-N 284.306 3.046 0 50 CGAA COc1cnc(CN(C)[C@H]2CCCc3ccccc32)cc1O 244816855 SPRZDUFCRIIADA-INIZCTEOSA-N 298.386 3.305 0 50 CGAA COC(=O)c1c(F)ccc(Cl)c1Br 258838182 VRJXCUMUFCZXIV-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA O=C(C1CC=CC1)N1CC[C@@H](c2ccc(F)cc2)C1 268064865 HNBOJGYKUDEHNV-CQSZACIVSA-N 259.324 3.108 0 50 CGAA Cc1nc([C@@H](C)N(C)C2CCCCC2)n(-c2cccnc2)n1 823652670 ZLAXYQTUQXEVNO-CYBMUJFWSA-N 299.422 3.296 0 50 CGAA O=c1c2ccc(Cl)cc2ncn1Cc1ccsc1 584902730 MIXIEEZTRLCKJD-UHFFFAOYSA-N 276.748 3.160 0 50 CGAA FC(F)c1cncc(-c2ccc([C@@H]3COCCN3)cc2)c1 629749015 UWYPDKSYHSFTGP-HNNXBMFYSA-N 290.313 3.347 0 50 CGAA COc1ccc(-c2cc(OC)cc(C(=O)O)c2)cc1 65349987 PXRYRZHZSBVKEV-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro CC[C@H]1CCCN(C(=O)c2cccc3c2CCC3=O)CC1 952979797 AJXKEIDQXAYYKQ-ZDUSSCGKSA-N 285.387 3.468 0 50 CGAA CC(C)(C)OC(=O)n1cc(CO)c2ccc(F)cc21 91303760 FZLAJUBVHDBNMS-UHFFFAOYSA-N 265.284 3.056 0 50 CGAA in-vitro COc1ccc(Br)c(Br)c1F 75903192 VSNOQWLRFYXLKL-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA in-vitro Cn1ccnc(Nc2ccc(NCC3CCCC3)cc2)c1=O 170642810 PXUNBATUENKROI-UHFFFAOYSA-N 298.390 3.126 0 50 CGAA O=C(NCc1ccncc1)Nc1cc(Cl)c(Cl)cn1 170600025 AEOLZVBPNSMXRM-UHFFFAOYSA-N 297.145 3.105 0 50 CGAA CC(C)COc1cccc(CN2CCO[C@@H](C(F)F)C2)c1 585080695 KIMBUMAOPURPRH-OAHLLOKOSA-N 299.361 3.187 0 50 CGAA COc1ccc([C@H]2C[C@H](C)N(C(=O)N(C)C(C)C)C2)cc1 190758923 PHAMWTLHQGJNRV-ZFWWWQNUSA-N 290.407 3.333 0 50 CGAA CCO[C@H]1CCC[C@@H]1Nc1ncnc2ccc(C)cc12 1615206756 ZTPSUZMDASKFPK-GJZGRUSLSA-N 271.364 3.308 0 50 CGAA CN[C@@H](Cc1ccccc1)c1ccc(OC)c(OC)c1 394248 GYJOCHRATGGAMO-HNNXBMFYSA-N 271.360 3.207 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(F)c2)cc1C 241649 OUIFFIGYTSWFHX-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA COc1cccc([C@@H]2CCCN2Cc2nc[nH]c2C)c1 216260007 CPLRQZQYGFIIRS-INIZCTEOSA-N 271.364 3.064 0 50 CGAA O=C(c1cc2ccccc2o1)N1CCC[C@@]2(CCC[C@H]2O)C1 1704345269 VONBZLXYLUBYBY-AEFFLSMTSA-N 299.370 3.200 0 50 CGAA COC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 473677 OBCHITVBQNEHPB-CMDGGOBGSA-N 287.340 3.187 0 50 CGAA C[S@@](=O)C[C@H](Nc1ccccc1)c1ccccc1 5487832 BFNJUDKCBAHQCU-YJBOKZPZSA-N 259.374 3.218 0 50 CGAA c1ccc(N[C@@H]2CCCN(C3CCSCC3)C2)cc1 11937804 JHEKEGNHETZHKK-OAHLLOKOSA-N 276.449 3.459 0 50 CGAA CCCCNC(=O)c1cccc(NC(=O)C(C)(C)C)c1 12138536 DJAKDKHUFMOMAH-UHFFFAOYSA-N 276.380 3.201 0 50 CGAA CC1(C)CCCC(C)(C)N1C[C@H](O)COC1CCCC1 12384481 PLNAODMKDURMGU-AWEZNQCLSA-N 283.456 3.350 0 50 CGAA CCn1c(C)cc(=O)c2cc(Br)ccc21 12422086 CORBBMSRNFDRQQ-UHFFFAOYSA-N 266.138 3.092 0 50 CGAA CC(C)Cc1c[nH]nc1[C@H]1CCCN(CC(C)C)C1 19229130 RMXCZLHVLVGRJM-AWEZNQCLSA-N 263.429 3.444 0 50 CGAA COC(=O)c1ccc(-c2nccn2C2(C3CC3)CC2)cc1 1857666632 XVTHMTFEIOSGCI-UHFFFAOYSA-N 282.343 3.236 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1cccs1 41337 NGIPFNFQFBJHSJ-UHFFFAOYSA-N 275.329 3.177 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(F)c(F)c1 225452756 PCZFIDRVTUHHKE-UGFHNGPFSA-N 295.329 3.183 0 50 CGAA CC(C)n1c(NC(=O)CCc2ccon2)nc2ccccc21 618856673 CJZYKNFGRBBXND-UHFFFAOYSA-N 298.346 3.177 0 50 CGAA CCC[C@H](C)c1cc(=NC(=O)C2(OCC)CCCC2)[nH][nH]1 498877396 SZTJYRWGLWTSJJ-LBPRGKRZSA-N 293.411 3.023 0 50 CGAA CCC1(CNC(=O)c2ccnc3ccccc23)CCOCC1 266682765 ZXDYNVAKHMFVLO-UHFFFAOYSA-N 298.386 3.171 0 50 CGAA CN(C)C(=O)c1cccc(-c2cccc3c2OCCC3)c1 1239925766 YYWWNSMXRGPXKP-UHFFFAOYSA-N 281.355 3.380 0 50 CGAA COCCCC1(CN(C)Cc2cc(C)on2)CCC1 864088439 CBICDJXJDUYZQD-UHFFFAOYSA-N 266.385 3.012 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N)c2ccccc21 950756039 DUXYXFLJKUCGQT-OLZOCXBDSA-N 262.353 3.046 0 50 CGAA Fc1ccc2ccccc2c1OC[C@H]1C[N@]1CC1CC1 1875379023 MEEQBFLUDGABJX-KUHUBIRLSA-N 271.335 3.452 0 50 CGAA FC(F)(F)CCCCSCC1[C@@H]2COC[C@@H]12 1875322950 PMHUDVOZKCCJLM-RKDXNWHRSA-N 254.317 3.345 0 50 CGAA c1cncc(Cc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)c1 1875383796 AXCSOQGAULBARA-WIYYLYMNSA-N 294.398 3.145 0 50 CGAA Cc1nccn1[C@@](C)(CCc1ccc(Cl)s1)C(=O)O 1776003629 BEHQEYYVVYZYSK-ZDUSSCGKSA-N 298.795 3.339 0 50 CGAA CC(F)(F)c1cccc(-c2nc(Cc3ccno3)no2)c1 2325850388 WVMPJJYJDHJSDW-UHFFFAOYSA-N 291.257 3.427 0 50 CGAA CC[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 3955 AYDXAULLCROVIT-HNNXBMFYSA-N 295.338 3.425 0 50 CGAA investigational Cc1nnc2c3c(-c4ccccc4)csc3ncn12 87232 SYSKSOXAKAVZPH-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 123215 YQDVIIUBDVEMIW-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA COc1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1 352010 KRNJGGJMEUHIFG-NSHDSACASA-N 289.306 3.240 0 50 CGAA Clc1ccccc1OCc1nc(-c2ccncc2)no1 352197 KICGTBMPZOAUDM-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA COc1cc2c(cc1-c1cc(C)c(C)c(C)n1)OCO2 2356135566 KKHCSTRFYUVDIL-UHFFFAOYSA-N 271.316 3.411 0 50 CGAA O=C(NCc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1 2749802 AFUNYSZTEXFEJW-CVEARBPZSA-N 269.319 3.246 0 50 CGAA COc1cc2c(c(OC)c1)[C@H](c1ccc(C)cc1)CC(=O)N2 4489013 IDNVRCOCOQZGMI-AWEZNQCLSA-N 297.354 3.486 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)c(C)c1 4838775 KDOCVAUWOURVDB-CXAGYDPISA-N 297.354 3.470 0 50 CGAA C[C@@H]1CN(Cc2ccc(Br)s2)C[C@@H](C)O1 23114901 WDHIJWXJKGEVDF-RKDXNWHRSA-N 290.226 3.120 0 50 CGAA CCC1CCC(C(=O)NCc2nc(C(C)C)no2)CC1 20363410 RDODSBVRDRUANM-UHFFFAOYSA-N 279.384 3.026 0 50 CGAA Cc1ccc(CN(C)C(=O)[C@@H](C)n2ccnc2C(C)C)o1 67804147 NHEFNDOVWXLTFX-CYBMUJFWSA-N 289.379 3.128 0 50 CGAA CN1CC=C(c2cnn(CC3CCCCC3)c2)CC1 67513531 WDEJNAIAVRVMOJ-UHFFFAOYSA-N 259.397 3.182 0 50 CGAA O=c1c(-c2ncnc3sccc23)coc2ccccc12 32519448 DFLYZTWWSGOJKR-UHFFFAOYSA-N 280.308 3.465 0 50 CGAA C[C@H](c1cccc(-c2cncc(C(N)=O)c2)c1)N1CCCC1 32598265 DDZSWVRSWIKEEU-CYBMUJFWSA-N 295.386 3.004 0 50 CGAA O=C(Nc1ccccn1)N[C@@H](Cc1ccccc1)C1CC1 124814887 WNFXIRPORZKPOU-HNNXBMFYSA-N 281.359 3.224 0 50 CGAA COCc1cccc(NC(=O)Nc2ccc(F)cn2)c1 122935823 VQEOYANSUSIRNY-UHFFFAOYSA-N 275.283 3.011 0 50 CGAA CCCc1nnc(S)n1Cc1ccc(Cl)cc1 6400098 PVPHHJAJPOKAHK-UHFFFAOYSA-N 267.785 3.221 0 50 CGAA Cc1nc(CC2CCN(Cc3ccc(Cl)o3)CC2)no1 214961125 FXZHYAANTUNVQI-UHFFFAOYSA-N 295.770 3.079 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1cc(C(C)C)no1 71748854 VTSUKNURCLTLIE-LBPRGKRZSA-N 276.384 3.331 0 50 CGAA Brc1cccc([C@@H]2NCCCS2)c1 71785233 OUIOUCHEXSCWJQ-SNVBAGLBSA-N 258.184 3.174 0 50 CGAA NC1CC(c2cc(NCCCCc3ccccc3)ncn2)C1 223364191 OVBJDWPSFOBIDU-UHFFFAOYSA-N 296.418 3.116 0 50 CGAA COc1ccc(F)cc1CC(=O)N1CCC[C@H](C2CC2)C1 290969474 SJBOYHJIQYRZBH-ZDUSSCGKSA-N 291.366 3.025 0 50 CGAA Cc1cc(Cl)ccc1-c1nc([C@H]2CCOC2)no1 96133622 UQXNNBDLNDXJOT-VIFPVBQESA-N 264.712 3.202 0 50 CGAA CC(=O)c1cnc(NCCSC2CCCCC2)nc1C 95370333 SDXLZQSTXXGSNC-UHFFFAOYSA-N 293.436 3.465 0 50 CGAA CCN1CCCC[C@@H]1CNCc1cccc(O)c1Cl 339250502 VCRASICBLUZEKV-CYBMUJFWSA-N 282.815 3.010 0 50 CGAA CCN1CCC[C@H]1CNCc1ccc(C(C)C)cc1 95098704 LRLQTKJTSIITSD-KRWDZBQOSA-N 260.425 3.384 0 50 CGAA CCC[C@H]1CCCN1C(=O)Nc1cccc(NC(C)=O)c1 299766534 OWGNUGFYHOYMKO-HNNXBMFYSA-N 289.379 3.441 0 50 CGAA Cc1ccoc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@]1(C)O 408057366 TXMIACMAWVWNFW-CPUCHLNUSA-N 291.391 3.134 0 50 CGAA CC[C@@H](SCc1c(C)cc(C)c(C(C)=O)c1C)C(N)=O 169976037 BAVAXPDYFAXGGB-CQSZACIVSA-N 293.432 3.312 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2cccc(O)c2)cc(Cl)n1 170593962 YNKBUVMDZVWLMV-SNVBAGLBSA-N 290.750 3.240 0 50 CGAA CCc1nc(N2CC3(C2)CC(F)(F)C3)c2ccsc2n1 672275799 OZNCSGAZGNPOFT-UHFFFAOYSA-N 295.358 3.489 0 50 CGAA CSc1cc(C(=O)NC(C)(C)CCCN(C)C)c(C)o1 585110584 VTNBLMZCYDTLTE-UHFFFAOYSA-N 298.452 3.160 0 50 CGAA COc1cc(NC(=O)[C@H](C)SC)ccc1Cl 194713004 LRWYAKLYUMOQOJ-ZETCQYMHSA-N 259.758 3.039 0 50 CGAA O=C(O)C[C@@H]1CCCN(Cc2cc3ccccc3o2)C1 86757039 XSSVLFPWRSVUBL-LBPRGKRZSA-N 273.332 3.120 0 50 CGAA COc1ccc(Cl)cc1[C@@H](C)NCc1nocc1C 1615056687 MHZSUFOSVFZGHQ-SNVBAGLBSA-N 280.755 3.496 0 50 CGAA O=C(Nc1cc2ccccc2cn1)[C@@H]1CSCCS1 1615586826 SSXPUVUKJGAKKE-LBPRGKRZSA-N 290.413 3.022 0 50 CGAA CN(CC[C@@H]1CCCCO1)c1ncnc2ccsc12 1506401052 BLTJHPKROHSNJK-NSHDSACASA-N 277.393 3.087 0 50 CGAA O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2 147033 YUWGYIKUNIEZHJ-RMKNXTFCSA-N 281.311 3.110 0 50 CGAA Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1 476721 HLYYKOZGSITHEF-QPJJXVBHSA-N 262.696 3.288 0 50 CGAA aggregator COn1c(-c2ccccc2)c(C=O)c2ccccc21 271878 BPVFSHVFYDLETP-UHFFFAOYSA-N 251.285 3.179 0 50 CGAA O[C@@H]1CCC[C@@]12CCCN(c1ncc(Cl)cc1F)C2 1772704077 LWCQSFHENIWMQN-OCCSQVGLSA-N 284.762 3.006 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1 5556362 NPPNJDBTDCKRRG-UHFFFAOYSA-N 296.370 3.443 0 50 CGAA C[C@@H](NC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1 169352963 HHLDMUMJLOOJPG-BYVUDNFTSA-N 299.414 3.195 0 50 CGAA O=C(c1ccccc1Cl)N1CCC[C@@H]1c1ncc[nH]1 253423124 ZPXHXMQKKKIYJF-GFCCVEGCSA-N 275.739 3.040 0 50 CGAA O=C(O)Cc1cccc(-c2ccc(-c3cnc[nH]3)cc2)c1 1242264824 GURJHEIKGQOBGK-UHFFFAOYSA-N 278.311 3.371 0 50 CGAA C[C@H]1c2ccccc2CN1C(=O)Nc1ccnn1C1CC1 934522299 YBSNSFUWCVPPPX-NSHDSACASA-N 282.347 3.327 0 50 CGAA CC1(C)Oc2cc(-c3cccc(C(=O)O)c3)ccc2NC1=O 1875312120 HVWIIIOMCVNGNY-UHFFFAOYSA-N 297.310 3.161 0 50 CGAA C=CC(=O)N(Cc1cnn(C(C)C)c1)[C@H]1C=CCCC1 1875389035 ZCQMQTUNHJKJRM-HNNXBMFYSA-N 273.380 3.087 0 50 CGAA CN1CCCN(Cc2ccc(Cl)c(Cl)c2)CC1 19537499 YSOHJVUYIHLGFD-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA Cc1oc2ccccc2c1C(=O)N1CC[C@H](OC(F)F)C1 888093091 NCCRTKQZTTWQOY-JTQLQIEISA-N 295.285 3.195 0 50 CGAA O[C@H]1CN(Cc2sc3ccccc3c2Cl)C[C@@H]1F 1615751075 DLVATLKTHCDFNB-UWVGGRQHSA-N 285.771 3.069 0 50 CGAA O=C(c1ccc(Cl)cc1)n1cnc2ccccc21 84740 OVVCIYOIMITAHY-UHFFFAOYSA-N 256.692 3.378 0 50 CGAA Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 2870286 YPJGXQINGQWEAO-UHFFFAOYSA-N 289.762 3.457 0 50 CGAA COCC(COC)N(Cc1ccccc1)Cc1ccccc1 504000227 KEGXRIJVKWNGJA-UHFFFAOYSA-N 299.414 3.350 0 50 CGAA CC(F)(F)c1nnc(N2CC[C@@H](C(C)(C)C)C2)o1 2325796315 IQADWMCMPIZUHR-MRVPVSSYSA-N 259.300 3.054 0 50 CGAA O=C(Oc1ccc(F)cc1F)c1ccc(F)cc1 276219 YPDLPOKGAJVOLT-UHFFFAOYSA-N 252.191 3.323 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C)cc2)cc1OC 409469 RYBZOLBODXSSAV-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CC(C)C(=O)Nc1nnc(CC2=CCCCC2)s1 618078 YULNUTXQFFCTBJ-UHFFFAOYSA-N 265.382 3.176 0 50 CGAA COc1ccc2c(CCNC(=O)c3ccccc3)c[nH]c2c1 2127348 LWKQDHIUSWDYSU-UHFFFAOYSA-N 294.354 3.149 0 50 CGAA biogenic COc1cc2c(cc1OC)[C@H](c1ccsc1)CC(=O)N2 2469412 CKXBTFXJKNDHJH-JTQLQIEISA-N 289.356 3.239 0 50 CGAA S=C(NCc1ccco1)Nc1cnc2ccccc2c1 2884968 VQHGBQMVZFUZTP-UHFFFAOYSA-N 283.356 3.314 0 50 CGAA Cc1ccccc1CSCC(=O)NCC(C)C 2961157 BYRHMCPFKDSOPI-UHFFFAOYSA-N 251.395 3.000 0 50 CGAA CCC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 4740610 CFCPWIBEPKCGIE-UHFFFAOYSA-N 296.370 3.008 0 50 CGAA biogenic O=C(NC[C@H]1CCCO1)c1cccc(Oc2ccccc2)c1 6402296 YNYMEHJYXFFCLR-QGZVFWFLSA-N 297.354 3.388 0 50 CGAA C/C(=C\c1ccccc1)CN(C)Cc1nncn1C(C)C 65508142 RBJOLZJCGIWUPK-XNTDXEJSSA-N 284.407 3.394 0 50 CGAA CCc1nnsc1-c1nc(C2CC2)nn1-c1ccccc1 65432910 ODJYXILBPYIFEJ-UHFFFAOYSA-N 297.387 3.226 0 50 CGAA CCC1=N[C@H](c2ccc(OC)cc2OC)N(O)C1(C)C 23115518 SMDANRNQSVWSOL-AWEZNQCLSA-N 278.352 3.037 0 50 CGAA COCC1(NC(=O)CCc2ccccc2C)CCCC1 67908724 GWQPYEZTBUJFMC-UHFFFAOYSA-N 275.392 3.003 0 50 CGAA O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1 351501864 ZWFOFWWNDRXXBG-UHFFFAOYSA-N 289.338 3.074 0 50 CGAA O=C(CCc1cccc2ccccc12)NCc1ccccn1 67338895 XSPPSINFJNWOHK-UHFFFAOYSA-N 290.366 3.484 0 50 CGAA CCOc1ccc(NC(=O)OC(C)C)cc1OCC 900770 LNJNFVJKDJYTEU-UHFFFAOYSA-N 267.325 3.441 0 50 CGAA biogenic,in-vitro C[C@](O)(CCNCc1cccnc1Cl)c1ccccc1 189834934 GZRCXLHJCHIBEQ-INIZCTEOSA-N 290.794 3.122 0 50 CGAA COc1ccnc(C(=O)N(c2ccccn2)C2CCCC2)c1 154589170 BPEWJSKRSCCOKW-UHFFFAOYSA-N 297.358 3.075 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@@H](c2nccn2C)C1 367704556 OXLUPQOMIPTFBA-OKACTXMXSA-N 281.403 3.313 0 50 CGAA CN1CCC[C@H](CSc2cccc(Cl)n2)C1 34523259 FURBUUJUFWMMOW-JTQLQIEISA-N 256.802 3.169 0 50 CGAA CCSCCNC[C@@H]1CCO[C@H]1c1ccc(F)cc1 602740243 HNGWFYYMTPDRPK-ZFWWWQNUSA-N 283.412 3.246 0 50 CGAA CC[C@@H](NCc1ccc(-c2cc[nH]n2)cc1)c1cnn(C)c1 370616846 XOVOUQQQVSWSBF-MRXNPFEDSA-N 295.390 3.051 0 50 CGAA COc1cccc(NC(=S)NCC2CCCC2)c1 914702595 MPZPXFHNXXQARO-UHFFFAOYSA-N 264.394 3.172 0 50 CGAA CCO[C@H](C)C(=O)Nc1cc(Cc2ccccn2)ccc1C 338127803 CREDPMPMRPIAGB-CQSZACIVSA-N 298.386 3.344 0 50 CGAA CC1(CNC(=O)Cc2nc(-c3ccccc3)cs2)CC1 611916411 QMBKYXXFTWTWKD-UHFFFAOYSA-N 286.400 3.269 0 50 CGAA COc1ccc(F)cc1CC(=O)N1CCC[C@@H](C2CC2)C1 290969472 SJBOYHJIQYRZBH-CYBMUJFWSA-N 291.366 3.025 0 50 CGAA CCc1c(C(=O)N(C)Cc2ncc(C)[nH]2)[nH]c2ccccc12 426613539 DRAIUDQPAYOYIL-UHFFFAOYSA-N 296.374 3.034 0 50 CGAA Cc1ccc(Cl)c(C)c1NC(=O)NC1CCOCC1 95526511 ILTKLXHNSZEQFZ-UHFFFAOYSA-N 282.771 3.257 0 50 CGAA c1ccc(Cn2nc([C@H]3CCOC3)nc2-c2ccoc2)cc1 97784811 AWJWFOBZXTVTSM-AWEZNQCLSA-N 295.342 3.090 0 50 CGAA Cc1cc([C@H]2CCCCN2CCn2cc(Cl)cn2)no1 244718884 LSSAQYHBMLDNQN-CQSZACIVSA-N 294.786 3.060 0 50 CGAA CCC[C@H](NC(=O)c1sccc1C)c1nccn1C 299793460 HQHDXFODHYEPEP-NSHDSACASA-N 277.393 3.061 0 50 CGAA Cc1ccc(Cl)c(NC(=O)NC[C@H]2CCCCCN2)c1 299790824 CNWBYZQBVFKZDG-GFCCVEGCSA-N 295.814 3.302 0 50 CGAA CC[C@@H](c1ncccc1C)n1cnc2c(C)cccc2c1=O 584896656 GTKJBZXXLUKRFY-HNNXBMFYSA-N 293.370 3.408 0 50 CGAA COc1ccccc1CN[C@@H](CC(=O)O)c1ccsc1 170612911 CXRSZQOPEIVOPF-ZDUSSCGKSA-N 291.372 3.062 0 50 CGAA CCOC1CC(CN[C@@H](C)[C@@H](c2ccccc2)N(C)C)C1 585117274 XDJOSRUCEMAXMU-OBHHBEAMSA-N 290.451 3.083 0 50 CGAA Cc1cc(C)c2cc(C(=O)OC[C@H]3CCO[C@H]3C)[nH]c2c1 793436950 ZQEBBBJRISKEPD-QWHCGFSZSA-N 287.359 3.367 0 50 CGAA Oc1ccc(OC(F)(F)F)cc1-c1ccc2nccn2n1 1244460554 GLEAGZKJDFORNQ-UHFFFAOYSA-N 295.220 3.001 0 50 CGAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccs3)C[C@H]2C1 1704280497 IVMYETXPKOZZHR-NMWPEEMBSA-N 278.465 3.299 0 50 CGAA O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1 224731715 PBJFFDZRBFEUPB-IRXDYDNUSA-N 299.345 3.126 0 50 CGAA CCCOc1cccc(C(=O)Nc2ncc(C)s2)c1 13329568 HQGBSKSQYHQKFA-UHFFFAOYSA-N 276.361 3.493 0 50 CGAA c1ccc(CC2(c3ccncc3)CCOCC2)cc1 15781995 JXMXNSLEQUNXTE-UHFFFAOYSA-N 253.345 3.373 0 50 CGAA O=C(Nc1ccccc1F)c1cc(F)ccc1F 17070424 ZZALCWHZCWDJBX-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CC(C)[C@H]1Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21 17195402 JSCHTMXWJLGDCJ-LLVKDONJSA-N 272.373 3.395 0 50 CGAA CC1(C)C[C@H]1C(=O)N(Cc1ccco1)Cc1ccco1 155904225 KIGOASLNBAWJON-AWEZNQCLSA-N 273.332 3.448 0 50 CGAA Cn1nc(-c2ccccc2)cc1NC(=O)Cc1cccs1 1875251060 KJUZVDMIGBGNDS-UHFFFAOYSA-N 297.383 3.330 0 50 CGAA COCc1ccc([C@H]2CCCN2CC2(O)CCCCC2)o1 131298577 RFZJGVDXXYIEBG-OAHLLOKOSA-N 293.407 3.258 0 50 CGAA O=C(CCC1CC1)N1CCC[C@@H](Nc2ccccc2)C1 164113429 GAJNSTOYJBBBNI-MRXNPFEDSA-N 272.392 3.280 0 50 CGAA CCn1cc(Cl)cc1C(=O)N1CC[C@@H](C2CCC2)C1 910578923 HPINCSUMXXMNNU-GFCCVEGCSA-N 280.799 3.424 0 50 CGAA Cc1c(-c2ccc3nc[nH]c3c2)ccc2c1NC(=O)C2 1875336796 HPPVZEXZTANOBG-UHFFFAOYSA-N 263.300 3.033 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1ccc(-c2ccncc2)cc1 1875383782 ASBPUPDEKPQWBX-FXAWDEMLSA-N 282.387 3.468 0 50 CGAA Cc1cccc(Sc2ncnc3[nH]cnc23)c1Cl 2325853234 JAEJMNXLDJDANW-UHFFFAOYSA-N 276.752 3.466 0 50 CGAA COc1cc2c(-c3ccc4ncccc4n3)cn(C)c2cn1 2325862663 BYTNTGJAKFXAJC-UHFFFAOYSA-N 290.326 3.192 0 50 CGAA Cc1cc(O)c(-c2n[nH]cc2-c2nc(C)cs2)c(O)c1 125058 FHWJQZQSKLPDNT-UHFFFAOYSA-N 287.344 3.228 0 50 CGAA O=C(Cc1ccccc1)NCc1ccc(Cl)cc1 211200 CUJRKBHKJZUFMG-UHFFFAOYSA-N 259.736 3.199 0 50 CGAA CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2CC1=O 392809 HIBBYIKNXPWWOI-XHDPSFHLSA-N 268.360 3.066 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1 397456 WODLDMFJGZDJHI-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA FC(F)(F)c1cccc(NC(=S)NC2CC2)c1 453753 NNYSGPAKCPQLKE-UHFFFAOYSA-N 260.284 3.154 0 50 CGAA CC[C@@H]1CCCCN1C(=O)c1ccc(F)cc1F 464329 QAEMVAHWDLXMCL-LLVKDONJSA-N 253.292 3.370 0 50 CGAA CCCc1nc(Nc2cc(C)c(OC)c(C)c2)n[nH]1 2356156260 ZEBRMAGLYBIVIY-UHFFFAOYSA-N 260.341 3.126 0 50 CGAA Fc1cccc(NC(=S)NCc2cccs2)c1 2898888 CYBFZMCECVZPIJ-UHFFFAOYSA-N 266.366 3.374 0 50 CGAA CC(=O)c1ccc(Br)cc1Br 3070098 PFNFQYGPUFVXPB-UHFFFAOYSA-N 277.943 3.414 0 50 CGAA Cc1ccc([C@@](O)(c2ccccc2)c2nccn2C)cc1 3899652 LMIPKYXQQCMYNR-SFHVURJKSA-N 278.355 3.013 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1 4740598 VROBQFZEEVVETQ-UHFFFAOYSA-N 294.354 3.238 0 50 CGAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccccc2Cl)C1 6729488 JTIHKSBQWBGAQN-QWRGUYRKSA-N 287.812 3.007 0 50 CGAA Cc1ccc(C)c(O[C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 103477247 LRYOEERZOKOHLI-FXUDXRNXSA-N 287.403 3.376 0 50 CGAA Cc1ccn2cc(C(=O)N(C)Cc3ccc(F)cc3)nc2c1 9156668 IDJUFPXPYCJYLV-UHFFFAOYSA-N 297.333 3.054 0 50 CGAA COc1ccc([C@@]23CCC(=O)N2c2ccccc2N3)cc1 9936968 OUYNKWLIRWKYLS-QGZVFWFLSA-N 280.327 3.101 0 50 CGAA CCCc1nc(C)cc(-c2ccc(F)c(CO)c2)n1 67833415 OYBPGLVIERXTQQ-UHFFFAOYSA-N 260.312 3.036 0 50 CGAA c1ccc([C@H](CCn2cnnc2)c2ccco2)cc1 65397371 HRBVHXIEJVBQED-AWEZNQCLSA-N 253.305 3.093 0 50 CGAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccccc1Cl 22078170 IZHZCEUUWHTUJU-SWLSCSKDSA-N 264.800 3.009 0 50 CGAA O=C(NCc1ccsc1Br)C1CC=CC1 253393345 XOHISAPGJOPMSI-UHFFFAOYSA-N 286.194 3.093 0 50 CGAA CCOC(=O)c1cnc2c(F)cc(F)cc2c1Cl 1391837 HLIWQEZYRYNMMV-UHFFFAOYSA-N 271.650 3.343 0 50 CGAA CCN(C(=O)C1CCOCC1)c1ccc(Cl)cc1F 253427417 MIMZUTDBTAOVQV-UHFFFAOYSA-N 285.746 3.259 0 50 CGAA CCc1cc(NCCCC(F)(F)F)n2nccc2n1 72420066 XBQLKORNFWIKAO-UHFFFAOYSA-N 272.274 3.046 0 50 CGAA C[C@@H]1CCCN(CCNc2nccc(C3CCCC3)n2)C1 71419437 ATPQLRNGNQZWTK-CQSZACIVSA-N 288.439 3.278 0 50 CGAA C[C@]12C[C@@H]1CCC[C@H]2NC[C@H](CCO)c1ccccc1 282401106 XWFBMARPAQHIQD-FJIDUMEYSA-N 273.420 3.321 0 50 CGAA O=C1C[C@@H](c2ccccc2)c2ncn(-c3ccccc3)c2N1 31819285 NGVUPDRXNXWERW-HNNXBMFYSA-N 289.338 3.346 0 50 CGAA CCOC(=O)C1(C(C)C)CCN(C(=O)OC(C)(C)C)CC1 42684182 RPNRWQCIHFRCSK-UHFFFAOYSA-N 299.411 3.223 0 50 CGAA Cc1nn(-c2ccc(F)cc2)c(C)c1CNc1cnccn1 191161803 TXFQMGBZRAMBCU-UHFFFAOYSA-N 297.337 3.030 0 50 CGAA FC(F)(F)c1ccnc(NC2CCN(CC3CC3)CC2)c1 176822504 MRNJIMGUVDCEDH-UHFFFAOYSA-N 299.340 3.387 0 50 CGAA CCCn1nccc1-c1ccc(N2CCCCCC2)nn1 426518935 IYGYGSYRJSPZLM-UHFFFAOYSA-N 285.395 3.131 0 50 CGAA CN(C)c1ccc(-c2ccc(Cl)c(F)c2)nn1 96153553 YUDAIAGRKCKSOE-UHFFFAOYSA-N 251.692 3.002 0 50 CGAA COC(=O)c1ccc(-c2cccc(OC)c2)c(F)c1 97757229 YOKTYICSVAZSOP-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA Cc1[nH]nc(CN2CCCC[C@@H]2c2ccccn2)c1Cl 97602250 QWAWKSRTBXUXMD-CQSZACIVSA-N 290.798 3.494 0 50 CGAA c1c(-c2nc([C@@H]3CCOC3)no2)sc2c1CCCC2 96131118 WQFPRFTYLSUCRL-SNVBAGLBSA-N 276.361 3.181 0 50 CGAA FC1(F)CCN(C[C@@H]2CCOc3ccccc3C2)CC1 95518170 ZIRNFGZRKHOESK-CYBMUJFWSA-N 281.346 3.359 0 50 CGAA C[C@@H]1CCCN1C(=O)c1ccnc(OC2CCCCC2)c1 179979268 FAKKHCFLRSIVAY-CYBMUJFWSA-N 288.391 3.418 0 50 CGAA CC1(C(=O)Nc2cccc(O)c2Br)CCC1 585087667 DSGFVDDRMXPNFG-UHFFFAOYSA-N 284.153 3.283 0 50 CGAA O[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 201008 HUIWTFGNMYHERI-SFHVURJKSA-N 267.372 3.310 0 50 CGAA Cc1cc(OC[C@@H](O)CNC(C)(C)C)ccc1C(C)C 246935 RGNKIBMPHPXRRE-AWEZNQCLSA-N 279.424 3.246 0 50 CGAA COC(=O)c1noc(-c2ccc(Cl)cc2)c1C 1857529950 PSMVLEMLXVKDBZ-UHFFFAOYSA-N 251.669 3.090 0 50 CGAA CC(C)Oc1ccc(C(=O)N2[C@@H](C)CCC2(C)C)nc1 335172888 FTSDNFNGSHOMLR-LBPRGKRZSA-N 276.380 3.272 0 50 CGAA CC[C@]12C[C@H]1CN(C(=O)c1cc(Cl)ccc1OC)C2 1772814441 ZGINZELQNVXCAX-ZUZCIYMTSA-N 279.767 3.221 0 50 CGAA Fc1ccccc1CC[C@H]1CCCN(Cc2ncc[nH]2)C1 12301795 LHDKWSJIQAIGRC-CQSZACIVSA-N 287.382 3.394 0 50 CGAA CSc1ccc(C(=S)N2C[C@H](C)O[C@H](C)C2)cc1 13547719 UMOXJRIWEJWPBW-PHIMTYICSA-N 281.446 3.193 0 50 CGAA COc1ccc(CC(=O)c2ccc(OC)cc2)cc1 57138 SICBLYCPRWNHHP-UHFFFAOYSA-N 256.301 3.129 0 50 CGAA biogenic NCCN[C@H](c1ccccc1)c1ccccc1C(F)(F)F 22917560 QHMZRIOWDJQBHT-OAHLLOKOSA-N 294.320 3.343 0 50 CGAA in-vitro O=C(NC1(C2CCC2)CCC1)c1nccc2cccnc12 822462862 JNMHEJPBECAIEO-UHFFFAOYSA-N 281.359 3.082 0 50 CGAA C[C@@H](CNC(=O)OCc1ccc(F)cc1)c1nccs1 952995740 XIWNPXZYXWBVSG-JTQLQIEISA-N 294.351 3.312 0 50 CGAA O=C(Nc1ccccc1F)[C@H]1CC(Cc2ccccc2)=NO1 1875358832 LFNGIUFHOTTZIV-MRXNPFEDSA-N 298.317 3.152 0 50 CGAA COc1cc(-c2cccc([C@H](C)OC)c2)c(=N)[nH]c1C 2100482406 XFCHJUMYRDYTSG-NSHDSACASA-N 272.348 3.186 0 50 CGAA CN(C(=O)c1cocn1)c1ccc(Oc2ccccn2)cc1 2325731125 ZYPOETBQHBQAQZ-UHFFFAOYSA-N 295.298 3.139 0 50 CGAA CC(C)P(=O)(c1c(F)c(F)nc(F)c1F)C(C)C 270638 LNWPATTXRJUSPD-UHFFFAOYSA-N 283.205 3.443 0 50 CGAA O=C1c2ccccc2C(=O)N1c1cccc(Cl)c1 271059 MIWPRIGNFUWKDN-UHFFFAOYSA-N 257.676 3.141 0 50 CGAA O=C(Cc1cccc2ccccc12)NCc1ccccn1 341232 OWTSARZXTZICOY-UHFFFAOYSA-N 276.339 3.094 0 50 CGAA Clc1cccc(CNCc2ccc3c(c2)OCO3)c1 350283 MDUBCBQYZLTKFR-UHFFFAOYSA-N 275.735 3.359 0 50 CGAA CC1(C)C[C@@H]([C@@H](CC(=O)O)c2ccccc2)CCO1 360029 BJEUBLWZXDCPQM-KBPBESRZSA-N 262.349 3.450 0 50 CGAA biogenic Cc1cccc(Cl)c1NC(=O)N1C[C@H](C)O[C@@H](C)C1 396840 FUUPFBSBQJLVGD-QWRGUYRKSA-N 282.771 3.290 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCC(C)C)cc1 469645 XQTJKFMMNJUYEI-LBPRGKRZSA-N 251.395 3.248 0 50 CGAA C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O 3814429 MEHHPFQKXOUFFV-OWSLCNJRSA-N 270.372 3.329 0 50 CGAA in-man CC1=C[C@H](C)[C@H]([C@@H]2OC[C@H](CN3CCCCC3)O2)[C@H](C)C1 4094071 RJXDBTDFBZRPHG-FLXSYLCISA-N 293.451 3.452 0 50 CGAA C[C@@H]1C[C@@H](C)CN(CCCOc2ccccc2C=O)C1 4841246 IFEGIWXOPJRHIY-HUUCEWRRSA-N 275.392 3.246 0 50 CGAA Cc1c(Cl)cccc1-c1ccc(CNc2nn[nH]n2)o1 4943018 YBHMYQLKTQGVSV-UHFFFAOYSA-N 289.726 3.034 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2c2nc([C@H]3CCOC3)no2)s1 225416570 XTGTURYYIHWMLR-AXFHLTTASA-N 276.361 3.215 0 50 CGAA CCc1nc([C@H](C)NC(=O)Nc2ncc(C)s2)cs1 111428388 KUTOZJAELNLFRA-QMMMGPOBSA-N 296.421 3.353 0 50 CGAA COCCN(Cc1ccc(C)cc1)Cc1ccccn1 55074064 VMMGMDOOUJRPOV-UHFFFAOYSA-N 270.376 3.039 0 50 CGAA Cc1oc(C(C)C)cc1C(=O)NCC[C@H]1CCCN(C)C1 67974079 YJNISMJFKCUEPC-CQSZACIVSA-N 292.423 3.173 0 50 CGAA CC(=O)N[C@H](C)c1ccc(-c2ccc3c(c2)OCO3)cc1 67935030 IGYYMVZAHOYSQO-LLVKDONJSA-N 283.327 3.279 0 50 CGAA Cc1nc(CNC(=O)c2ccc3ncccc3c2)sc1C 175346564 VXFZNVVWKSMYKM-UHFFFAOYSA-N 297.383 3.238 0 50 CGAA CCOc1cccc(-c2ccc(C(=O)N3CCCC3)cn2)c1 67947246 OMMNUCLKYINSQD-UHFFFAOYSA-N 296.370 3.383 0 50 CGAA COc1ccc(NC(=O)c2sccc2C)c(OC)c1 2648591 JZUQJJXXICLFFR-UHFFFAOYSA-N 277.345 3.326 0 50 CGAA CC(C)(C)CS(=O)(=O)Cc1cccc(Cl)c1 281850635 LZYJOICXHXNQJT-UHFFFAOYSA-N 260.786 3.301 0 50 CGAA CN1C(=O)COc2ccc(Cl)cc2[C@@H]1c1ccccc1 71772267 FPHZCGWZQUZOJL-INIZCTEOSA-N 287.746 3.280 0 50 CGAA C[C@H](Cc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1 216007284 WMXAWRKOHYXEQB-HBUWYVDXSA-N 285.387 3.035 0 50 CGAA Cc1cccc(NC(=O)NCCc2ccc(O)cc2)c1 13610601 PFWNJKVBTODKEC-UHFFFAOYSA-N 270.332 3.065 0 50 CGAA CCOc1cc(C(C)=O)cc(OCC)c1OCC 71772701 WMXSFSRRLUPCFE-UHFFFAOYSA-N 252.310 3.085 0 50 CGAA Cc1ccc([C@@H](NC(=O)CC2CCCC2)C(=O)O)cc1C 263008453 PJTJBBWWHAYASM-MRXNPFEDSA-N 289.375 3.126 0 50 CGAA O=C(N[C@H]1C[C@@H]2OCC[C@H]12)C1(c2ccccc2)CCCCC1 222705978 CBCQRUZDSNBTJH-IKGGRYGDSA-N 299.414 3.182 0 50 CGAA CC(C)COc1ccccc1-c1cnn2cccnc12 426445150 QYIIVNOTHGMKGW-UHFFFAOYSA-N 267.332 3.431 0 50 CGAA Brc1cccc2c1ccn2CCN1CCCC1 130334474 MNTYUAKWOWHCDG-UHFFFAOYSA-N 293.208 3.500 0 50 CGAA C[C@@H]1C[C@@H](C)[C@H](c2nc(-c3ccc(Cl)o3)no2)O1 289028190 JCEFMUNDHBCCRF-BRDIYROLSA-N 268.700 3.469 0 50 CGAA CCC1(CC)C[C@H]1CNC(=O)N1CC(c2ccccn2)C1 426494348 IREFPVZADNJVOQ-AWEZNQCLSA-N 287.407 3.017 0 50 CGAA Cn1nccc1-c1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1 426536549 SKFMGVADMBIBPQ-UHFFFAOYSA-N 281.363 3.170 0 50 CGAA CC(C)(C)OC(=O)N1CCc2c1ccnc2Cl 95836950 DKWPEZZBXCBPAG-UHFFFAOYSA-N 254.717 3.033 0 50 CGAA CCN(Cc1coc(C(C)C)n1)C[C@H]1CCCCO1 97076511 CHBVJGGAQSCMKJ-CQSZACIVSA-N 266.385 3.189 0 50 CGAA CC(C)(C)OC(=O)Nc1c(Cl)ccc2c1OCO2 91301611 VGAUUGYGFROFEI-UHFFFAOYSA-N 271.700 3.416 0 50 CGAA C[C@]1(c2ccccc2)CCCN(c2nncs2)C1 91691323 XOJDMHZWLCSWEH-AWEZNQCLSA-N 259.378 3.096 0 50 CGAA CC(C)CN1C[C@H](C)[C@](O)(c2ccccc2)C[C@@H]1C 299872872 XQQQNSXVHJHKJP-ZOBUZTSGSA-N 261.409 3.261 0 50 CGAA Cn1ccnc1NC(=O)c1cccc2c3c([nH]c12)CCCC3 566901384 CCPWVUZXLHJMAD-UHFFFAOYSA-N 294.358 3.033 0 50 CGAA CC(C)c1cc(N2CCC[C@H](c3cccnc3)C2)ncn1 585134578 ATUKSPZCUYDZNY-HNNXBMFYSA-N 282.391 3.379 0 50 CGAA CC(C)c1nccn1CCCNCc1ccc(Cl)o1 952973459 ACIPPOPHXVDKEU-UHFFFAOYSA-N 281.787 3.433 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1csc(C)c1C 13327143 GOGOGSJXPBCWFX-UHFFFAOYSA-N 289.356 3.404 0 50 CGAA Cc1cnn([C@@H](C)C(=O)Nc2ccc3oc(C)cc3c2)c1 952965578 QKVSCHRUPPXGHS-LBPRGKRZSA-N 283.331 3.446 0 50 CGAA Cc1ccoc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@]1(C)O 408057367 TXMIACMAWVWNFW-JJRVBVJISA-N 291.391 3.134 0 50 CGAA Cc1ccc2ncnc(N3CCC([C@H]4CCCO4)CC3)c2c1 190359853 OVQAMQIRIXBWFR-QGZVFWFLSA-N 297.402 3.334 0 50 CGAA CC[C@H]1CC[C@H](NC(=O)c2cnc3ccccn23)CC1 558399944 OBQVSWOGXMJJIY-JOCQHMNTSA-N 271.364 3.033 0 50 CGAA FCCNCc1cc2ccc(F)cc2nc1Cl 1615586729 XSODWYFNPYHWLV-UHFFFAOYSA-N 256.683 3.086 0 50 CGAA O=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1 312235 HQKPGFUYPZXQFV-VIFPVBQESA-N 289.162 3.294 0 50 CGAA Cc1cnc(CN2CCC[C@@H](c3ccccc3C)C2)cn1 1506395930 BMJORTGZLLSTMV-MRXNPFEDSA-N 281.403 3.473 0 50 CGAA Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1 3000818 UYMIGKKGQPDLBV-FMIVXFBMSA-N 281.355 3.203 0 50 CGAA CCc1cnc(N)nc1N1CC=C(c2ccc(F)cc2)CC1 1772703769 IJPFBIKKHVTEJQ-UHFFFAOYSA-N 298.365 3.054 0 50 CGAA CC1(C)C[C@@H]1c1nnc2n1-c1ccccc1SC2 1775981520 LTZCLIKPOMDYFY-SECBINFHSA-N 257.362 3.387 0 50 CGAA Cc1ccc(-c2ccc(CN3C[C@H]4C[C@H](O)[C@H]4C3)cc2)o1 1772703628 YSHQMVIOFZHYAV-IKGGRYGDSA-N 283.371 3.068 0 50 CGAA CC(C)C[C@H](N)C(O)(c1ccccc1)c1ccccc1 5019578 XECSMDWXBMBRDE-KRWDZBQOSA-N 269.388 3.296 0 50 CGAA CCOC(=O)[C@H](Nc1ccccc1)c1ccccc1 5844376 HQRDTQDUUUEGHZ-OAHLLOKOSA-N 255.317 3.403 0 50 CGAA Cc1cc(=O)[nH]c(SCCCSc2ccccc2)n1 16381979 QEZDQMPBWYGTDW-UHFFFAOYSA-N 292.429 3.353 0 50 CGAA Cc1ccccc1NCc1nc(-c2ncccc2C)no1 19113561 CKDBRZKQGDIVEH-UHFFFAOYSA-N 280.331 3.361 0 50 CGAA OC[C@H]1CC[C@H](Cn2ccnc2-c2ccc(F)cc2)CC1 1857714826 NUXZYQAKGOBYPE-HDJSIYSDSA-N 288.366 3.488 0 50 CGAA CC(C)C(=O)Nc1ccc(Br)cc1F 458583 JRAVCEYZJRRHRN-UHFFFAOYSA-N 260.106 3.183 0 50 CGAA O=C(O)CCc1ccc(NCc2ccc3c(n2)CCC3)cc1 901638313 BRDLDRRYIAPWMI-UHFFFAOYSA-N 296.370 3.200 0 50 CGAA C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@H](C)[C@@H]1C 841601700 VFYPITLKKHZTPL-OPRDCNLKSA-N 267.760 3.243 0 50 CGAA CC(F)(F)c1cccc(-c2noc(C3CCNCC3)n2)c1 843239524 FSKQAHRXFDVIRF-UHFFFAOYSA-N 293.317 3.315 0 50 CGAA OC[C@H]1[C@H]2CCC[C@H]2[C@@H]1N[C@H]1CC[C@H]1Cc1ccccc1 1875396316 BOIVGELFXKJACL-XEZGLNCPSA-N 285.431 3.004 0 50 CGAA C[C@@H](NCc1ccc(N2CCCC2)cn1)[C@@]1(C)CC1(F)F 1875404391 HQOJBGQGVAZTTN-IUODEOHRSA-N 295.377 3.205 0 50 CGAA Cc1cc(CNC(C)(C)c2c(C)noc2C)cc(C)n1 1308397311 CNTVTOHTUPQCOG-UHFFFAOYSA-N 273.380 3.328 0 50 CGAA Clc1ccc(-c2noc(C[C@@H]3CCCNCC3)n2)s1 823079938 OKRCNJDAIKSOTP-SECBINFHSA-N 297.811 3.384 0 50 CGAA Cc1cc(NCc2csc(C(C)(C)C)n2)nc(C)n1 780535968 LQYACCNGVBCWAO-UHFFFAOYSA-N 276.409 3.460 0 50 CGAA O=c1ncn(-c2cccc(Cl)c2)c2ccccc12 481306 WQQYSBPYYSYKGH-UHFFFAOYSA-N 256.692 3.039 0 50 CGAA C[C@@H](c1cncc(F)c1)c1noc(Cc2ccsc2)n1 2325869186 BQQNAXFDESXYME-VIFPVBQESA-N 289.335 3.408 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc2c(c1)OCO2 30183 NIUZGAWVQLDGHF-UHFFFAOYSA-N 285.299 3.066 0 50 CGAA biogenic,in-vitro O=c1oc2c(-c3ccc(F)cc3)cc(O)cc2s1 64807 LYNYFTAFZJFKTF-UHFFFAOYSA-N 262.261 3.366 0 50 CGAA CCOC(=O)c1cc(CC)sc1NC(=O)C(C)C 150323 AFQJGIVHAURZIY-UHFFFAOYSA-N 269.366 3.082 0 50 CGAA COc1ccc(CC(=O)N[C@@H](C)c2ccccc2)cc1 299916 YMKIOCMAGHIKSA-ZDUSSCGKSA-N 269.344 3.115 0 50 CGAA Fc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1 383160 YWBMRHZHLCQMIO-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O 391894 ORJDDOBAOGKRJV-AWEZNQCLSA-N 270.284 3.107 0 50 CGAA biogenic,in-vitro Cc1cc2ncn(C(=O)N3CCC(C)CC3)c2cc1C 463119 VOWBZMVBYGELAY-UHFFFAOYSA-N 271.364 3.353 0 50 CGAA O=C(NCc1cccs1)Nc1ccc(F)cc1F 609167 NKFNFYWANUFZSV-UHFFFAOYSA-N 268.288 3.348 0 50 CGAA COc1ccc(OC)c(N[C@@H]2CCCC[C@@H]2OC)c1 758772 AAGHECJHZODJJM-OCCSQVGLSA-N 265.353 3.073 0 50 CGAA Cc1ccccc1OCc1nnc(S)n1-c1ccccc1 1252419 SQFPWKNPZIGKGW-UHFFFAOYSA-N 297.383 3.443 0 50 CGAA COc1cc(C=O)ccc1OCc1ccc(Cl)nc1 1402320 DEWWGGUJXQNESF-UHFFFAOYSA-N 277.707 3.135 0 50 CGAA O=C(NCc1cccs1)[C@H]1C[C@H]1c1ccccc1 2748526 RLZCOTCJFPRKKJ-KBPBESRZSA-N 257.358 3.168 0 50 CGAA CCCCC(=O)Nc1cccc(NC(=O)CCCC)n1 2751562 DUOGRRYVABQGPV-UHFFFAOYSA-N 277.368 3.339 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cc(C)oc2C)cc1 3415197 UHIZYTADMGVNEN-UHFFFAOYSA-N 272.304 3.107 0 50 CGAA O=C(O)c1ccc(CNCc2ccccc2Cl)cc1 4657592 ZWSYZJODKIWUTF-UHFFFAOYSA-N 275.735 3.328 0 50 CGAA O=C(c1cccc(Br)c1F)C(F)(F)F 102070475 WZYRDTLSYWHILE-UHFFFAOYSA-N 271.007 3.333 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(OC)c(Cl)c1 7000012 OSOUOUGBQRZUMG-UHFFFAOYSA-N 294.738 3.460 0 50 CGAA CC(C)Oc1ccc(NC(=O)N[C@@H]2CCOC2)cc1Cl 179227461 KHXCAXFFDSZWAO-LLVKDONJSA-N 298.770 3.038 0 50 CGAA CC(C)N(Cc1ccccc1Cl)C(=O)[C@@H]1CCN(C)C1 63846512 NLDPAKFLWMVKTB-CQSZACIVSA-N 294.826 3.029 0 50 CGAA CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 1898 KQXKVJAGOJTNJS-HNNXBMFYSA-N 291.435 3.472 0 50 CGAA biogenic,world COC(=O)c1ccc(OCc2ccc(C)cc2)cc1 1403588 MXOCZJKMELIXSG-UHFFFAOYSA-N 256.301 3.361 0 50 CGAA CC(C(=O)Nc1ccccn1)(C(F)(F)F)C(F)(F)F 3124585 ANAJDUILONVKSR-UHFFFAOYSA-N 286.175 3.151 0 50 CGAA biogenic CN1CCC(C(=O)Nc2ccc3ccccc3c2)CC1 71384702 AZNFTMVLRYUJCP-UHFFFAOYSA-N 268.360 3.120 0 50 CGAA c1cc2c(c(-n3ccnc3[C@H]3CCOC3)c1)CCCC2 72156373 KONHHIHBISWQJX-AWEZNQCLSA-N 268.360 3.255 0 50 CGAA Cc1ccnc(NC(=O)c2cc3ccccc3o2)c1 37868872 VRLUFVILLNQFSJ-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA Cc1ccc(CC[C@@H](C)NC(=O)C[C@H]2C=CCC2)o1 358944685 XZKDNPYGQYWMDW-OCCSQVGLSA-N 261.365 3.382 0 50 CGAA CCc1ccccc1CN(C)[C@H](C)Cc1cnccn1 215016141 PERIPUZTUOBGNH-CQSZACIVSA-N 269.392 3.102 0 50 CGAA Fc1cnccc1N1CCO[C@H](c2ccc(Cl)cc2)C1 71747713 ACKCMJHUGIIZJG-HNNXBMFYSA-N 292.741 3.452 0 50 CGAA CC(C)OC(=O)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 72172598 BTXSVRGUHHAHAM-ZDUSSCGKSA-N 291.326 3.384 0 50 CGAA CC1=CCN(Cc2nc3ccccc3nc2C)CC1 215448055 CSXYHZANBDYNDJ-UHFFFAOYSA-N 253.349 3.090 0 50 CGAA C[C@@H]1c2ccccc2CCN1c1nnc(C(F)F)o1 335077740 VVAQDCIHQASFJQ-MRVPVSSYSA-N 265.263 3.131 0 50 CGAA CC(C)c1ccoc1C(=O)NC1CCN(CC2CC2)CC1 284026283 NZJTXGJZNIFUHO-UHFFFAOYSA-N 290.407 3.007 0 50 CGAA CCCn1nccc1NC(=O)c1cc2cc(OC)ccc2[nH]1 190865244 ICYWFODBFMLRLA-UHFFFAOYSA-N 298.346 3.035 0 50 CGAA CC(C)(C)OC(=O)c1n[nH]c2cc(Br)ccc12 89197677 VSLFHIMHDHPVST-UHFFFAOYSA-N 297.152 3.281 0 50 CGAA C[C@]1(c2ccccc2)CCCN(C(=O)c2cc[nH]c2)C1 95511028 GXMIACDGDOVEQN-KRWDZBQOSA-N 268.360 3.209 0 50 CGAA CCCc1nc(C(=O)N2CCC[C@@H]2C(F)(F)F)cs1 91486232 HRNHSLMAVAXCMJ-SECBINFHSA-N 292.326 3.263 0 50 CGAA Cc1nnc(-c2cccc(CCCCCCO)c2)o1 91350947 RBHWKVURLPGQIM-UHFFFAOYSA-N 260.337 3.140 0 50 CGAA Cn1c(CN2CCC(c3cc[nH]n3)CC2)cc2ccccc21 97784931 DFJUNTNFQBHASJ-UHFFFAOYSA-N 294.402 3.281 0 50 CGAA CC(C)c1nc(CN(C)c2nnc(C3CC3)o2)cs1 91254416 OJOVXQQPEHKQMT-UHFFFAOYSA-N 278.381 3.163 0 50 CGAA c1cncc(CCCN(CC2CCC2)C[C@@H]2CCCO2)c1 244734418 NFCGTIXUWDWUFX-SFHVURJKSA-N 288.435 3.295 0 50 CGAA CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)CC(=O)[C@H]21 257357081 LWEFOCGAKDYFBQ-WAQGNYRQSA-N 270.372 3.163 0 50 CGAA Fc1ccc(-n2cc(CN3CC(C(F)(F)F)C3)cn2)cc1 585135809 CUWWZUDEKQTUDW-UHFFFAOYSA-N 299.271 3.006 0 50 CGAA COc1c(O)c(OC)c2ccc(=O)oc2c1CC=C(C)C 1077991927 SBZHOADRHUVKKQ-UHFFFAOYSA-N 290.315 3.025 0 50 CGAA biogenic CN(C(=O)[C@@H]1[C@H]2CCC[C@H]21)c1cnc2ccccc2c1 685939556 ZISKFIXORYMCCV-FOLVSLTJSA-N 266.344 3.244 0 50 CGAA Cc1cc(CNCc2ccc(C)c(Cl)c2)on1 193735220 PVPMJMDULBEBEF-UHFFFAOYSA-N 250.729 3.235 0 50 CGAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCc1ccco1 168744 LNEOAGNGSSCVBY-LLVKDONJSA-N 293.750 3.325 0 50 CGAA COc1ccc(O)c(-c2cc(F)cc3sc(N)nc23)c1 1772810450 HADNIHNHUAXHON-UHFFFAOYSA-N 290.319 3.399 0 50 CGAA CC[C@H](NC(=O)c1cc(C)on1)c1ccc(C)cc1 13329200 SZURSMJDDPXZHM-ZDUSSCGKSA-N 258.321 3.173 0 50 CGAA CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nccs1 13330539 CLRSASYQOWNKMP-NSHDSACASA-N 280.324 3.078 0 50 CGAA c1ccc(CCCNCCc2ccc3c(c2)OCO3)cc1 15686593 DDAJMQSQDWUMOC-UHFFFAOYSA-N 283.371 3.180 0 50 CGAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cccn1C(F)F 1857712438 ZBFMUEFXQLHNBE-TUAOUCFPSA-N 282.334 3.439 0 50 CGAA Cc1nc2cc(-c3cnc4cccnn34)ccc2s1 1875246925 UQAITSNXUXDHCX-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA O=C(NCCc1cccc2cccnc12)[C@]12CCC[C@@H]1C2 421431682 YYLWUSIDLFPGJH-QAPCUYQASA-N 280.371 3.084 0 50 CGAA C/C(=C\c1ccco1)CNc1cnn(CC(F)F)c1 1775998626 FJJWUYZQGNPLCJ-BJMVGYQFSA-N 267.279 3.257 0 50 CGAA COC[C@H](C)CC(=O)N(C)Cc1ccc(Cl)cc1F 2325749844 FJNGASFAHCORRN-SNVBAGLBSA-N 287.762 3.110 0 50 CGAA c1cc(Oc2ccc(OCCOC3CC3)cc2)ccn1 2325762488 JBOWDBJCQWCDCK-UHFFFAOYSA-N 271.316 3.432 0 50 CGAA c1cc2[nH]ncc2cc1-n1cc([C@@H]2CC3CCC2CC3)nn1 2325829402 JBWYBFYLWVWULF-KOHJWAIASA-N 293.374 3.437 0 50 CGAA CCN1CCN=C1NCc1ccc(Oc2ccccc2)cc1 2325864445 OYBWJNAYEHGWOZ-UHFFFAOYSA-N 295.386 3.260 0 50 CGAA Cc1cc(C)n(C[C@H](O)Cn2c(C)c(C)c3ccccc32)n1 86818 ZHZAKMREZSLKFF-MRXNPFEDSA-N 297.402 3.133 0 50 CGAA Cc1ccccc1OCC(=O)N1CCCc2ccccc21 130107 CJVWJHDVLKCEQQ-UHFFFAOYSA-N 281.355 3.353 0 50 CGAA O=C(NCc1ccc(Cl)cc1)NC1CCCCC1 401747 ANYHNJDRLQECDD-UHFFFAOYSA-N 266.772 3.472 0 50 CGAA CCNC(=O)c1cc(Br)c(C)c(C)c1C 459888 LQAAANWLVITAQB-UHFFFAOYSA-N 270.170 3.124 0 50 CGAA Cc1ccc(Oc2ncc(Br)cn2)cc1 1497333 KEKGJYAPWQZYJV-UHFFFAOYSA-N 265.110 3.340 0 50 CGAA OCc1cn(-c2ccccc2F)nc1-c1ccc(F)cc1 2544970 QFFKGOGLWDYNTE-UHFFFAOYSA-N 286.281 3.310 0 50 CGAA CCOC(=O)C[C@@H](N)c1ccc(OCc2ccccc2)cc1 2582521 CNUONIQYWHGUDA-QGZVFWFLSA-N 299.370 3.219 0 50 CGAA Cc1cccc2sc(NC(=O)c3ccncc3)nc12 3558889 LUECCOZPHQMILE-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA O=S(=O)(Cc1ccccc1Cl)Nc1cccc(F)c1 4814453 ZOGZLUYDHRCGGB-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 4843152 QFAJQTBHEOUWFK-ZDUSSCGKSA-N 297.354 3.493 0 50 CGAA CCCCNCCOc1ccc(Br)cc1 8750501 PMDASJYPRBOGRK-UHFFFAOYSA-N 272.186 3.218 0 50 CGAA COc1ccc(Cl)cc1NC(=O)Cc1c(C)noc1C 9647618 ANWUFSGLEMDDHI-UHFFFAOYSA-N 294.738 3.135 0 50 CGAA CCc1ccc(CCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103410434 LLJSNEGIZBSJRZ-YESZJQIVSA-N 271.404 3.486 0 50 CGAA COC[C@H]1CCCN1C(=O)c1cc(C)nc2c(C)cccc12 55271166 HJPFNZWRDOMDBZ-CQSZACIVSA-N 298.386 3.103 0 50 CGAA O=C(Nc1cccnc1)c1csc(Cc2ccccc2)n1 20454532 AUUYZAQPNGDZQN-UHFFFAOYSA-N 295.367 3.381 0 50 CGAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccc(Cl)c1 248136963 OWAIIRRCFFIFEC-LSDHHAIUSA-N 292.810 3.039 0 50 CGAA O=C(CCOc1ccc(F)cc1)Nc1ccc(O)cc1F 119388837 WINMVVMMMPQQRR-UHFFFAOYSA-N 293.269 3.078 0 50 CGAA CCSC[C@H](C)NCc1cc(-c2ccco2)on1 67514150 JFDPWMAVMRIZTA-JTQLQIEISA-N 266.366 3.166 0 50 CGAA Cc1cc(NC(=O)NCCC2=CCCCC2)ccn1 119676690 UHQQKZQJDKXQFV-UHFFFAOYSA-N 259.353 3.402 0 50 CGAA CC(C)c1cccc(C(=O)N2CCC[C@H](C)CC2)n1 353850541 PYLSVSPCENBZNW-ZDUSSCGKSA-N 260.381 3.467 0 50 CGAA CCC(CC)c1nnc(NC(=O)C2=C(C)OCCC2)s1 121884210 IUTUKIUJTRQFOE-UHFFFAOYSA-N 295.408 3.465 0 50 CGAA FC(F)Oc1ccc([C@H]2CN(CC3CC3)CCO2)cc1 253420930 MOVJSWMDHVFQAE-CQSZACIVSA-N 283.318 3.071 0 50 CGAA O=C(O)c1ccc(-c2cnn(-c3ccccc3)c2)cc1 33428718 FJNVVAYVVGOLHP-UHFFFAOYSA-N 264.284 3.238 0 50 CGAA Cc1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]2c2ccccc2)c(O)n1 253532589 MDQBRPPMSJSHTP-WQVCFCJDSA-N 296.370 3.018 0 50 CGAA CS[C@H](C)CCN(C)Cc1cc(-c2cccnc2)no1 216534326 PSSKLKMKUZTITP-GFCCVEGCSA-N 291.420 3.310 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(C2OCCO2)cc1 232493521 FYVUOCQRLJMOIT-UHFFFAOYSA-N 265.309 3.079 0 50 CGAA CSc1cccc(NC(=O)N2CCCCC[C@H]2CO)c1 96140054 UNCBIDBZHGMFKZ-ZDUSSCGKSA-N 294.420 3.177 0 50 CGAA O=C1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1C(F)(F)F 95525923 QLOIQBPTWVTLDA-KOLCDFICSA-N 269.266 3.216 0 50 CGAA CCCOc1ccccc1-c1nc([C@@H]2CCOC2)no1 96166007 KFMMFEOJIKEVBI-LLVKDONJSA-N 274.320 3.029 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N(C)CC1(CO)CCC1 95510232 KPWDJONISLZAPG-UHFFFAOYSA-N 296.798 3.275 0 50 CGAA Cc1c(Cl)cccc1-c1nc([C@H]2CCOC2)no1 96180865 BGWREHIMRUSODM-VIFPVBQESA-N 264.712 3.202 0 50 CGAA CN(CCc1ccccn1)[C@@H](c1ccccn1)C1CC1 244817095 SUGUGQNBDYHJRW-QGZVFWFLSA-N 267.376 3.102 0 50 CGAA Cc1c(CN(C)CCC(C)(C)O)[nH]c2ccccc12 244748742 ONIXGLDMVFVIKD-UHFFFAOYSA-N 260.381 3.069 0 50 CGAA COc1ccc2oc(CN[C@H](C)CC(C)(C)OC)nc2c1 534637842 QXXOZNBFAKSEHG-LLVKDONJSA-N 292.379 3.130 0 50 CGAA C[C@H](NC(=O)c1cccc(CN(C)C)c1)C1=CCCCC1 299795380 KSQXNFMGWZSRCU-AWEZNQCLSA-N 286.419 3.367 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)CCc1cnn(C)c1 299786826 QXAXFKXBXYHRLG-XNTDXEJSSA-N 289.423 3.162 0 50 CGAA CC[C@@H](c1ccc(Cl)cc1)N1CC[C@H](C(=O)O)C1 86789435 UOUHTVKTOYPFSM-AAEUAGOBSA-N 267.756 3.198 0 50 CGAA Cc1cc(C)cc(-n2c(=O)[nH]c3cc(F)ccc32)c1 169837450 BZTHWPPWAPRYGI-UHFFFAOYSA-N 256.280 3.075 0 50 CGAA CC(C)(C)n1nccc1NC(=O)N1CCC[C@H]2CCC[C@H]21 190460612 MSTBQKCSBVQFGL-CHWSQXEVSA-N 290.411 3.435 0 50 CGAA CC(C)(C)N(Cc1ccccn1)C(=O)c1ccc(F)cn1 192594467 TZMCGHOOIZHNPR-UHFFFAOYSA-N 287.338 3.057 0 50 CGAA Oc1c2c(nn1-c1nc3ccccc3s1)CCCC2 100134591 QCIFTVIFOWJGTB-UHFFFAOYSA-N 271.345 3.066 0 50 CGAA Nc1nc2ccccc2n1Cc1ccccc1Cl 255087 PZLAZHLMSZCPEY-UHFFFAOYSA-N 257.724 3.320 0 50 CGAA CN(C)CCCCOc1cccc(Br)c1 2822608 NVVHEXGDRLAXCU-UHFFFAOYSA-N 272.186 3.170 0 50 CGAA CC[C@@]12C[C@@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2 1772819553 OUUXADOKDVQAQD-BZNIZROVSA-N 289.810 3.459 0 50 CGAA COc1ccccc1OCC(=O)Nc1ccc(C)c(F)c1 5050504 LLCKKYJAAIQMIA-UHFFFAOYSA-N 289.306 3.160 0 50 CGAA Cc1cccc(CS(=O)(=O)N[C@H](C)c2ccccc2)c1 16577186 RXBPIKJNEZJOMV-CQSZACIVSA-N 289.400 3.176 0 50 CGAA Cc1nc2c(-c3ccccc3)c(C)nn2c(O)c1Cl 18167372 NGZWOQXZSZXRPL-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA Fc1ccccc1CN1CCC[C@H](NCc2ccoc2)C1 19836620 IVRFGYWMQUIAST-INIZCTEOSA-N 288.366 3.173 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)c1ccc3cc[nH]c3c1)C2 1857709627 JGILRWSEUWISIZ-UHFFFAOYSA-N 277.327 3.027 0 50 CGAA CC[C@@H](NCc1ccnc(C)c1)c1ccc2c(c1)OCCO2 453295692 RXSNUZPXIIXRGA-MRXNPFEDSA-N 298.386 3.402 0 50 CGAA Cc1cc(C)nc(Nc2ccc(Cc3nc(C)no3)cc2)n1 896442598 WWWXKULTZWILIB-UHFFFAOYSA-N 295.346 3.119 0 50 CGAA O=C(NC[C@H]1CCCC1(F)F)c1ccc2cc[nH]c2c1 335414938 FUCHANFDPMFINM-GFCCVEGCSA-N 278.302 3.333 0 50 CGAA CC[C@@H](C(=O)n1nnc2ccccc21)c1ccccc1 88467 PYWSCBJYAMDQFL-CYBMUJFWSA-N 265.316 3.265 0 50 CGAA Cc1nn(C)c2nc(N[C@H](C)CCCC(C)(C)O)sc12 95352261 LFOKOPNHLOYLFU-SECBINFHSA-N 296.440 3.080 0 50 CGAA COc1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1 179305 ARPLFEYDGVLXMM-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA O=C(OCc1cccc(F)c1)c1cc2ccccc2oc1=O 1076812 YYPOOIIGPKUQAV-UHFFFAOYSA-N 298.269 3.289 0 50 CGAA Cc1cccc(OCCn2c(CO)nc3ccccc32)c1C 1926850 GIVCOUBJQBZFFI-UHFFFAOYSA-N 296.370 3.224 0 50 CGAA CC(=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1 1977885 LTYDCDZMWOUUSF-UHFFFAOYSA-N 280.279 3.385 0 50 CGAA CCCOc1c(Br)cc(C=O)cc1OC 2578533 VLLHMUJXHUSCNF-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA Cc1ccc(-c2csc3ncnc(NCCO)c23)cc1C 2889052 HSBNNOWRIVGRDJ-UHFFFAOYSA-N 299.399 3.379 0 50 CGAA O=C(COCCc1ccccc1)OCCc1ccccc1 3080804 SBMHCNZLNPUZTK-UHFFFAOYSA-N 284.355 3.032 0 50 CGAA C[C@H]1Cn2c(nnc2C23CC4CC(CC(C4)C2)C3)S1 4127356 AVSGXPHSEGFVCN-RXOVYUGGSA-N 275.421 3.240 0 50 CGAA Cc1ccc(-c2noc(CNC(=O)C3CCCCC3)n2)cc1 4502224 VCKNFXLIMYRVLL-UHFFFAOYSA-N 299.374 3.242 0 50 CGAA Cc1ccc(-c2noc([C@@H](C)NC(=O)C(C)(C)C)n2)cc1 4998274 WBVRYUZVICNTDJ-LLVKDONJSA-N 287.363 3.268 0 50 CGAA c1ccc(-c2nnc(COc3ccc4c(c3)OCO4)o2)cc1 6668485 BTCXSTIAMYEVMA-UHFFFAOYSA-N 296.282 3.044 0 50 CGAA CCOc1ccc(NC(=O)Nc2ncccc2C)cc1 6715718 OPMZMKODZXJACS-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA FC(F)(F)c1ccc(N2CC[C@H](CN3CCCC3)C2)nc1 225589820 UTJOJGVUVOBKAE-GFCCVEGCSA-N 299.340 3.023 0 50 CGAA CSc1ccc(NC(=O)NCc2cccs2)nc1 345247719 IUUSTPQVXZMBTB-UHFFFAOYSA-N 279.390 3.187 0 50 CGAA CCCn1cc(C(=O)N[C@H](C)C2=CCCCC2)c(C)n1 67956166 YINNYCJPCYGQOH-GFCCVEGCSA-N 275.396 3.220 0 50 CGAA COc1ccc(/C=C/c2ccnc(N3CCCC3)n2)cc1 67320893 XVLWHTIZHXNOMM-QPJJXVBHSA-N 281.359 3.256 0 50 CGAA CCc1ccc(-c2c[nH]c([C@H]3CC(=O)N(C(C)C)C3)n2)cc1 23153387 KIHTYEUGSFXVCF-HNNXBMFYSA-N 297.402 3.363 0 50 CGAA CCN(Cc1cnn(C)c1)Cc1cc(C)c(C)cc1C 65425723 MWMLYOUVQYPASB-UHFFFAOYSA-N 271.408 3.367 0 50 CGAA COc1ncc(C)cc1[C@H]1CCN(C(=O)OC(C)(C)C)C1 39961337 WXAYOKKIYZEPTE-LBPRGKRZSA-N 292.379 3.123 0 50 CGAA in-vitro CCOc1ccccc1CNCc1ccc2c(c1)OCO2 6703752 UWWWPXRLEZIXHS-UHFFFAOYSA-N 285.343 3.104 0 50 CGAA COC(=O)[C@@]12CC=CC[C@]1(CC(C)=O)CCCC2 71786929 YMKQQKOCTRXGQI-CABCVRRESA-N 250.338 3.035 0 50 CGAA Cc1cc(C(F)(F)F)nc(CCn2ccnc2C(C)C)n1 71762776 UQDJORSYNMGSGQ-UHFFFAOYSA-N 298.312 3.366 0 50 CGAA CC[C@@]1(CO)CCCN(C(=O)NCC2CCCCCC2)C1 332322629 OTUFTTAANHRYTD-QGZVFWFLSA-N 296.455 3.151 0 50 CGAA Cc1nc(CN2CCS[C@H](C(C)C)C2)cs1 174338286 KOQCLXCUOZICRP-LBPRGKRZSA-N 256.440 3.025 0 50 CGAA CCCc1nnc(-c2c(OC)cccc2OC)s1 426486540 WUVZFTMGUMOANV-UHFFFAOYSA-N 264.350 3.175 0 50 CGAA CCc1ccccc1-c1ncccc1C(=O)N(C)C 97681697 XFYZRRYETUTMGG-UHFFFAOYSA-N 254.333 3.013 0 50 CGAA CNc1nnc(SCc2cccc(C(C)C)n2)s1 179582983 OVGRYHNELHMBSV-UHFFFAOYSA-N 280.422 3.391 0 50 CGAA Cc1ccc2oc(-c3nc([C@@H]4CCOC4)no3)cc2c1 96162480 UODFUUXCOJTODK-SNVBAGLBSA-N 270.288 3.295 0 50 CGAA CCc1cc(CN2CCC[C@@](CO)(CC=C(C)C)C2)on1 91830801 ZBXIFSYBZQCSCS-QGZVFWFLSA-N 292.423 3.168 0 50 CGAA CCc1ccc(CN2CCC[C@@](CO)(CC3CC3)C2)nc1 91707924 SGTKQPTXLJNCPC-GOSISDBHSA-N 288.435 3.019 0 50 CGAA Cc1cccc([C@H](NC(=O)Cc2ccsc2)C2CC2)n1 243932271 BTYSSXQKDJRTJV-MRXNPFEDSA-N 286.400 3.262 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 241081936 YSWDCCWQIZKOSC-VIUKOLAESA-N 286.463 3.005 0 50 CGAA Cc1ccc2c(c1)cc(CN(C)[C@@H]1CCCC[C@@H]1O)n2C 823726766 ILAGEKKTAJTJFI-MSOLQXFVSA-N 286.419 3.222 0 50 CGAA CC[C@H]1CCN(Cc2ccccc2OCCn2ccnc2)C1 670467084 LNNUZHVMHMZBMF-INIZCTEOSA-N 299.418 3.194 0 50 CGAA COC(=O)c1cc(C)c(Cl)c(Br)c1 36532926 UQDVXCOKMBZFBT-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA in-vitro CCCc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1 170085848 HRUZVJRCHHDRHB-HZPDHXFCSA-N 275.392 3.015 0 50 CGAA Cc1csc([C@@H]2COCCN2Cc2ccsc2)n1 170602084 SBWBHNXEFLGSMK-LBPRGKRZSA-N 280.418 3.087 0 50 CGAA C[C@@]1(NCc2ccc(CO)o2)CCCc2ccccc21 547288145 CEAZTRGCVCLMHK-QGZVFWFLSA-N 271.360 3.113 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C/C=C/c1ccccc1 670441164 HWPAANSQSXDMSX-XKBUDEHLSA-N 257.377 3.342 0 50 CGAA O[C@H]1CCOc2c(NCCc3ccccc3F)cccc21 187525250 GOCMBBYRMSQXDZ-INIZCTEOSA-N 287.334 3.296 0 50 CGAA C=CC(=O)N1CCC[C@@H]1c1c(C)nn(CC(C)C)c1Cl 585086923 SEWAJFIRJJLHII-GFCCVEGCSA-N 295.814 3.350 0 50 CGAA COc1ccc(NC(C)(C)C(=O)N[C@@H]2C=CCCC2)cc1 1506416553 HGCRWPZMJZBAML-CYBMUJFWSA-N 288.391 3.111 0 50 CGAA O=C1CCCc2c1[nH]c1cc(Br)ccc21 115007489 NCEHEFABAXLWNC-UHFFFAOYSA-N 264.122 3.449 0 50 CGAA CCc1nnc(NC(=O)NC(C)(C)c2cccs2)s1 342589505 VLOLCEYIECNIGZ-UHFFFAOYSA-N 296.421 3.219 0 50 CGAA Cc1ncc([C@@H](C)Nc2cnc3c(c2)c(C)nn3C)s1 134841576 LVHHRJCCYFRAID-SECBINFHSA-N 287.392 3.215 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2ncc(C)s2)c(C)c1 13331330 LCJRLYIHEAZHLO-GFCCVEGCSA-N 290.388 3.474 0 50 CGAA Cc1ccc(OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1 13331976 RUPKZKURXSFNFD-KBPBESRZSA-N 275.392 3.187 0 50 CGAA Cc1cccc(C)c1NC(=O)c1cc(=O)[nH]c2ccccc12 16475545 GUNJTYCZHIRBRT-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA c1cnc2c(OC[C@@H]3CC4CCN3CC4)cccc2c1 1857696319 VYNFBEBSYDVFCD-HNNXBMFYSA-N 268.360 3.098 0 50 CGAA COc1ccc2c(c1)c(C(=O)Nc1cc(C)on1)c(C)n2C 843757455 ACOKQUGPPFZZPR-UHFFFAOYSA-N 299.330 3.044 0 50 CGAA CCc1c[nH]c2ncc(-c3cccc4nc(O)[nH]c34)cc12 1875323946 DLOMJSNDIHDMTK-UHFFFAOYSA-N 278.315 3.374 0 50 CGAA Fc1ccc(-c2nnc([C@H]3CCCOC3)o2)c(F)c1F 886048124 UUWULXIETFCVMS-ZETCQYMHSA-N 284.237 3.048 0 50 CGAA CCc1nc(NCc2ccnc(NC)c2)c2ccsc2n1 895255920 TXFZXSJWBGJGFB-UHFFFAOYSA-N 299.403 3.303 0 50 CGAA O=C(Nc1cccc(CCO)c1)c1cc2c(s1)CCC2 313128463 MHROHTGHFIIONW-UHFFFAOYSA-N 287.384 3.024 0 50 CGAA OC[C@@H](NC1CC2(CCCCC2)C1)c1ccccc1 421370757 XEZGWQIRWDXXCC-MRXNPFEDSA-N 259.393 3.423 0 50 CGAA CC(C)CN(CC(C)C)C(=O)Cn1cnc2ccccc21 6701849 ADBZXOSBIGPMIE-UHFFFAOYSA-N 287.407 3.177 0 50 CGAA Clc1cnccc1Oc1ccc(-n2ccnn2)cc1 2325854520 ICHORYPMSZSROP-UHFFFAOYSA-N 272.695 3.108 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1 64969 LMFLTKIABAVKNV-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA Cc1ccc(O)c(Nc2ncnc3ccccc23)c1 132619 JKORROIDGFSSPD-UHFFFAOYSA-N 251.289 3.387 0 50 CGAA CC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1C 141443 YNRUWPCHWDIHGI-UHFFFAOYSA-N 270.119 3.085 0 50 CGAA CCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 286277 QDMIBLMAINSEED-UHFFFAOYSA-N 283.287 3.345 0 50 CGAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1 292200 LHIOVTQBOAXWOT-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1 859108 PSACGRDUMBMCOY-UHFFFAOYSA-N 272.281 3.074 0 50 CGAA biogenic Cc1ccc(C(=O)O)cc1NC(=O)OC(C)(C)C 2386125 ITZUJURBEZPZOD-UHFFFAOYSA-N 251.282 3.040 0 50 CGAA Cc1ccnc(NC(=O)c2ccc(OC(C)C)cc2)c1 4703881 UCJDIKMJORQGMZ-UHFFFAOYSA-N 270.332 3.430 0 50 CGAA Cc1ccccc1-c1noc([C@H](C)NC(=O)c2ccco2)n1 6678032 QPUGSPRDWHCINX-NSHDSACASA-N 297.314 3.129 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2cccc(F)c2)c1 6715777 XNCLIWGQJJVFMT-UHFFFAOYSA-N 259.284 3.482 0 50 CGAA CCc1noc(-c2c(-c3ccccc3)noc2C)n1 23231811 NNWXIEXVXDLLDS-UHFFFAOYSA-N 255.277 3.262 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)NCc1ccccc1 114995086 WTCFFSWDXXXHBV-KRWDZBQOSA-N 281.355 3.007 0 50 CGAA CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cccs1 21639212 SCMQCSVMBNMVSZ-UHFFFAOYSA-N 299.355 3.070 0 50 CGAA CCCCN(Cc1cnn(CC)c1)Cc1ccco1 55307697 CGEUTCBCANVDCK-UHFFFAOYSA-N 261.369 3.298 0 50 CGAA CC[C@H](CN1CCN(C)[C@H](CC)C1)c1ccccc1 20452272 GTWXZBYEBGGHBI-NVXWUHKLSA-N 260.425 3.206 0 50 CGAA C[C@H](CCc1ccc(O)cc1)Nc1ccc2c(c1)C(=O)NC2 136795172 XWUAXKMQYUYMCO-GFCCVEGCSA-N 296.370 3.069 0 50 CGAA Cc1ccc(O[C@@H](C)CC[C@@H](C)N2CCOCC2)cc1 22064964 GJFRILIBKQXQBC-CVEARBPZSA-N 277.408 3.263 0 50 CGAA Cc1nc(N(C)C)nc(-c2ccc3[nH]ccc3c2)c1C 67868004 YSJXQKXUQBXVLO-UHFFFAOYSA-N 266.348 3.308 0 50 CGAA CC(=O)Nc1cccc(-c2ccc3c(c2)CCC3=O)c1 67879073 DJKBUYQKCUQKCH-UHFFFAOYSA-N 265.312 3.441 0 50 CGAA O=c1cc[nH]c2cc(N3CCCCCC3)c(F)cc12 268712 FPQOIKSKQHQYMO-UHFFFAOYSA-N 260.312 3.048 0 50 CGAA CC(C)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 1459080 PFDUDDVXOXNHCH-ZIAGYGMSSA-N 295.448 3.477 0 50 CGAA CCOC(=O)C(C)(C)SC(=S)c1ccccc1 34018119 MDFLMFRGXQRZII-UHFFFAOYSA-N 268.403 3.437 0 50 CGAA O[C@@]1(c2ccccc2)CCCN(Cc2ccccc2)C1 31771900 GUMQNJUIAGFXKA-SFHVURJKSA-N 267.372 3.170 0 50 CGAA CCCn1ccnc1CN1CC[C@@H]1c1ccc(F)cc1 215580549 BVDRWELHQOFYBG-OAHLLOKOSA-N 273.355 3.379 0 50 CGAA C[C@H](N[C@H]1c2ccccc2C[C@@H]1O)[C@H]1C[C@@H]1c1cccs1 376648477 IXPMOCNLIGJNGR-OZZRIEOOSA-N 299.439 3.488 0 50 CGAA C[C@@H](c1ccccc1Cl)N(C(=O)[C@H]1CCNC1)C1CC1 237622023 NTLVAZRCYZKWSG-RYUDHWBXSA-N 292.810 3.002 0 50 CGAA COc1cccc([C@@H]2CCCCN2C(=O)c2cccn2C)c1 77424067 GKFIFQYYVVBCEI-INIZCTEOSA-N 298.386 3.401 0 50 CGAA C[C@@H]1CCCN(c2cccc(Br)n2)C1 44116827 SVHJQSZPLOXNSA-SECBINFHSA-N 255.159 3.080 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)CNC1CCCC1)C2 222486371 BWWGWNBYWLQPPZ-MBGYTDRXSA-N 295.467 3.111 0 50 CGAA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](N)c1ccnc2ccccc12 142881803 ILZIKKYERYJBJZ-CFGMGRTJSA-N 293.414 3.131 0 50 CGAA CC[C@@H](NC(=O)c1nccc2ccccc12)c1ncc(C)[nH]1 426370175 AHFUCXFUPVOCCB-CQSZACIVSA-N 294.358 3.147 0 50 CGAA CC1(C)CN(C(=O)c2ccccc2)[C@H]1c1cccnc1 292582015 YSOKZXDMURGLAG-HNNXBMFYSA-N 266.344 3.305 0 50 CGAA COC(=O)c1ccc(-c2cc(C)ccc2OC)cc1 97756956 JZZQAQSPUKNVQU-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA C[C@H](c1ccccc1)N(C(=O)c1cc2n(n1)CCC2)C1CC1 294675224 JJKBJKXBBXLRLN-CYBMUJFWSA-N 295.386 3.195 0 50 CGAA Cc1ccc(C)n1CCC(=O)Nc1ccc(Cl)nc1 253412792 SAYBAXFVKDJOTL-UHFFFAOYSA-N 277.755 3.182 0 50 CGAA C[C@@H](NC(=O)c1cccc(CN(C)C)c1)C1=CCCCC1 299795386 KSQXNFMGWZSRCU-CQSZACIVSA-N 286.419 3.367 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc([C@H](C)O)cc2)c(C)c1 585655909 OUGXDQGAWMYPJU-AWEZNQCLSA-N 299.370 3.374 0 50 CGAA Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@H]([C@@H](C)N)C1 269284163 RMOWZNCKGFHQRQ-OAGGEKHMSA-N 288.435 3.074 0 50 CGAA CCOC(=O)c1cc2c(Br)cccc2o1 94968057 HMZUPXGTBJYBSS-UHFFFAOYSA-N 269.094 3.372 0 50 CGAA in-vitro c1ccc(-c2cnc(N3CCN(CC4CC4)CC3)s2)cc1 301457424 XJUFUIYBCORLCZ-UHFFFAOYSA-N 299.443 3.342 0 50 CGAA Fc1ccc2c(c1)[C@H](Sc1nc3ncncc3[nH]1)CC2 186740833 FAEHOZZURIOZGS-GFCCVEGCSA-N 286.335 3.272 0 50 CGAA Cc1noc2cc(NC(=O)[C@H](C)OCC(C)C)ccc12 585131073 KOWDIYGIKILVCW-NSHDSACASA-N 276.336 3.136 0 50 CGAA CCc1cc(NC(=O)Cc2cncs2)ccc1C 189775192 XHGVLGLMGJGRGA-UHFFFAOYSA-N 260.362 3.195 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN[C@@H]1CCC[C@H]2C[C@@H]21 646092835 MQZPQIZJMDABIS-SLEUVZQESA-N 292.810 3.365 0 50 CGAA C[C@H](CCOCc1ccccc1)N=c1cc[nH]cc1F 699614647 AZDKVNCPVCGSME-CYBMUJFWSA-N 274.339 3.050 0 50 CGAA Cc1conc1Cc1noc([C@@H]2CCCC2(C)C)n1 1616040978 HVUXZLMKJMYUAH-JTQLQIEISA-N 261.325 3.251 0 50 CGAA C[C@H](c1ccccc1Cl)N(C)C(=O)[C@H]1CCC[C@@H](N)C1 218909933 UZWUCKIEAYEOGT-FRRDWIJNSA-N 294.826 3.377 0 50 CGAA CCCC[C@H]1C=CCN1Cc1ccc(OC)c(O)c1 1506416280 VSHGDHWSNKKQCI-AWEZNQCLSA-N 261.365 3.331 0 50 CGAA C[C@H](Nc1ccc2cc(Cl)ccc2n1)c1nncn1C 1529118212 GJQVOKRGTOHUFN-VIFPVBQESA-N 287.754 3.190 0 50 CGAA O=C(NCc1cccs1)c1cccc(Br)c1 461544 JPUUMVMCBDXZHU-UHFFFAOYSA-N 296.189 3.441 0 50 CGAA FC(F)(F)c1c[nH]c2nc(Cl)nc(Cl)c12 238564237 OJJAWQHRKJTAAA-UHFFFAOYSA-N 256.014 3.284 0 50 CGAA CC[C@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)O 5049653 QLHGWBCIRHOLDP-ZETCQYMHSA-N 255.701 3.023 0 50 CGAA Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1 5209084 YKWWNSXYYQEVED-UHFFFAOYSA-N 267.332 3.121 0 50 CGAA C[C@H](CCc1ccccc1)NCc1ccc(C(=O)O)cc1 12383460 UGUQBMXJPASIPZ-CQSZACIVSA-N 283.371 3.496 0 50 CGAA CC[C@@H](C(=O)NCc1ccccc1)c1ccccc1 30703 JNFIUVLYRPGSIT-MRXNPFEDSA-N 253.345 3.497 0 50 CGAA O=C(Nc1cnc2c(c1)CCC2)c1cnc(C2CC2)s1 1875257732 DGBXZFNMSBPNRI-UHFFFAOYSA-N 285.372 3.157 0 50 CGAA Cc1ccccc1[C@H](CF)NC(=O)c1ocnc1C(F)F 1875296479 ZDMKCOGHYSWLKC-JTQLQIEISA-N 298.264 3.361 0 50 CGAA CC(C)(C)c1ccc(NC(=O)c2cnn3c2CCCC3)cn1 890795629 AALCTXKHTAYHDB-UHFFFAOYSA-N 298.390 3.164 0 50 CGAA CC(=O)Nc1cccc(CN[C@@H](C)C(C)(C)C(F)F)c1 657837260 RTSQDJOFSMZNDZ-JTQLQIEISA-N 284.350 3.414 0 50 CGAA CCC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1 127829 YFYGONLSKSSHIU-UHFFFAOYSA-N 299.370 3.319 0 50 CGAA CC(=O)Nc1ccc(OCc2ccc(C(C)=O)cc2)cc1 614108 XCROTKQCQMAGSV-UHFFFAOYSA-N 283.327 3.427 0 50 CGAA Fc1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1 5347498 RXIOAWRBOZTRFN-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc(O)cc(O)c1 134134198 IONDTKADDCXBLM-DOMZBBRYSA-N 297.354 3.116 0 50 CGAA COc1ccc(CNC(=O)c2ccccc2Cl)cc1 29247 YSYXKXJZWPWTGA-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA biogenic CC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 134115 KPWWXKDOVRUCDR-UHFFFAOYSA-N 266.753 3.346 0 50 CGAA O=C(NC1CCCCC1)C1(c2ccccc2)CCOCC1 195239 ZYRJIXOLWDDAPU-UHFFFAOYSA-N 287.403 3.184 0 50 CGAA COc1ccc(CSc2nnc(C)s2)cc1 291483 HMCCHVYNMLLOOK-UHFFFAOYSA-N 252.364 3.147 0 50 CGAA CC(C)c1ccc(OCC(=O)Nc2cccnc2)cc1 303373 PMDVIJAHNKADFU-UHFFFAOYSA-N 270.332 3.223 0 50 CGAA Cc1cc(Nc2ccc(Cl)c(Cl)c2)n2ncnc2n1 305260 FQKPKSRDQZMTDO-UHFFFAOYSA-N 294.145 3.483 0 50 CGAA Cc1nc2ccc(I)cc2s1 318018 YVXGKAZJAUWMPM-UHFFFAOYSA-N 275.114 3.209 0 50 CGAA CCc1cc(Br)ccc1NC(=O)[C@@H]1CCCO1 1053491 QYAATJVBOQCDCH-LBPRGKRZSA-N 298.180 3.129 0 50 CGAA Cc1nc(-c2ccc(-c3cn[nH]c3)cc2)ccc1O 2356150991 LUPUGRRXAMXXNW-UHFFFAOYSA-N 251.289 3.153 0 50 CGAA CC[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 2767469 YDVNLOMPSODEKD-INIZCTEOSA-N 289.400 3.425 0 50 CGAA COc1ccc(NC(=O)CSc2ccc(N)cc2)cc1 2544800 WVIWBKXEBGLNAS-UHFFFAOYSA-N 288.372 3.008 0 50 CGAA CC(=O)c1ccccc1NC(=O)NC1CCCCC1 2546468 RRGQYTHUCGNRTA-UHFFFAOYSA-N 260.337 3.343 0 50 CGAA CCOC(=O)Nc1ccc(Br)cc1F 2752638 WBIHDRMZPHNYLQ-UHFFFAOYSA-N 262.078 3.157 0 50 CGAA CCOc1ccccc1NC(=O)C(Cl)(Cl)Cl 2882503 JZXCRKWLGUIBQQ-UHFFFAOYSA-N 282.554 3.394 0 50 CGAA COC(=O)c1cccc(NC(=O)Nc2ccccc2C)c1 3958922 QRJOIXRTPUZVIN-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA O=S(=O)(O)c1ccc(Nc2ccccc2Cl)cc1 6528761 NIFBIEJVLUOMJC-UHFFFAOYSA-N 283.736 3.330 0 50 CGAA CCOC(=O)[C@H]1CCCCN1C1CCC(CC)CC1 23280888 LFFDNVDWDYHKCY-YMAMQOFZSA-N 267.413 3.373 0 50 CGAA COC(C)(C)c1noc(Cc2cccc(C3CC3)c2)n1 417270866 PBLRUSIZJIBGEM-UHFFFAOYSA-N 272.348 3.419 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c(C)c1 101889827 BBXMTKCKPIFHJE-FHKFTOANSA-N 281.355 3.005 0 50 CGAA Cc1nn(-c2ccccc2)c2[nH]c(-c3ccncc3)nc12 20598919 SMICDVZXXGIBIV-UHFFFAOYSA-N 275.315 3.119 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)N2CCc3ccccc3C2)c1 10008825 PZTJGYAGPUUGBR-HNNXBMFYSA-N 294.398 3.380 0 50 CGAA O=C(O)c1csc(Cc2ccc(Br)cc2)n1 20357785 LMETXOAKWMULCJ-UHFFFAOYSA-N 298.161 3.195 0 50 CGAA CC[S@](=O)[C@@H]1CCC[C@@H](NCc2sccc2C)C1 229857461 PXHIJGJIGSDJGA-VFVRVIDISA-N 285.478 3.226 0 50 CGAA C[C@@H](c1ccccn1)N(C)Cc1cc(C(C)(C)C)n[nH]1 67868920 NLDXFELXHDUCCX-LBPRGKRZSA-N 272.396 3.295 0 50 CGAA O=C(Nc1ccc2[nH]nnc2c1)c1csc2ccccc12 153752294 UCDSFAPQQRUDTJ-UHFFFAOYSA-N 294.339 3.425 0 50 CGAA Cc1noc2nc(C3CC3)cc(C(=O)NCCC(C)C)c12 36366252 IUZIJGJZWMDOGV-UHFFFAOYSA-N 287.363 3.185 0 50 CGAA COC1(c2ccccc2)CN(Cc2sc(C)nc2C)C1 362313394 TUNQCANRNCNJGM-UHFFFAOYSA-N 288.416 3.117 0 50 CGAA COC(=O)c1ccc(-c2ccc(OC)c(OC)c2)cc1 34320040 MVDHOJUHRYPXIP-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CC(C)[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccccn1 252486540 LEIIREHYWVUGNE-ARLBYUKCSA-N 274.408 3.182 0 50 CGAA O=C(/C=C/c1cccc(O)c1)N1CCc2ccc(F)cc2C1 156475633 ISCVDLKMAVYOQT-QPJJXVBHSA-N 297.329 3.129 0 50 CGAA COc1ccc(/C=C/CN2CCC[C@H](CCCO)C2)cc1 215646107 MFHFVLIQAIWEIX-WAUBUAMCSA-N 289.419 3.193 0 50 CGAA CCC[C@H](C)NC(=O)c1ccc(OC)c(Cl)c1 72446867 UFVWNNGCADKSIQ-VIFPVBQESA-N 255.745 3.267 0 50 CGAA CN(Cc1ccccc1)c1cc(Br)ccn1 74934324 PAKWQRXXEQXRFD-UHFFFAOYSA-N 277.165 3.481 0 50 CGAA CN(C)C/C=C/C(=O)N1C[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1 374759202 MUQGQXZGSCOYOX-XSGZLULTSA-N 298.430 3.104 0 50 CGAA c1ccc(Sc2ccccc2N2CCNCC2)cc1 83517759 ZHSLKEYCKRMUKN-UHFFFAOYSA-N 270.401 3.247 0 50 CGAA Oc1nc([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 84668615 JJWLXRKVUJDJKG-VIFPVBQESA-N 289.722 3.160 0 50 CGAA investigational Cc1cc(NCc2cccc3c2OC(C)(C)C3)no1 181464860 WUULWQYATOPPOJ-UHFFFAOYSA-N 258.321 3.309 0 50 CGAA C[C@@H](Oc1ccccc1F)C(=O)Nc1ccc2n[nH]cc2c1 340542598 XZUXFCRJKZFEDO-SNVBAGLBSA-N 299.305 3.108 0 50 CGAA Oc1cc(I)cc(Cl)c1Cl 263624389 QATUVYUTVWPYNA-UHFFFAOYSA-N 288.899 3.304 0 50 CGAA CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NCc1cscn1 222077316 WESLSUIRLBAXIQ-BNOWGMLFSA-N 296.436 3.133 0 50 CGAA CO[C@H]1CCCC[C@H]1OC(=O)Cc1cnc2ccccc2c1 170608811 OBNSANNEGISEQV-DLBZAZTESA-N 299.370 3.278 0 50 CGAA Cc1ccc(NC[C@H]2COc3ccccc3O2)cc1 249399 KLEWVPIBSCROEI-AWEZNQCLSA-N 255.317 3.247 0 50 CGAA CCN1CCC(NCc2ccccc2C(F)(F)F)CC1 277354 LZKVZDMOCOQTPE-UHFFFAOYSA-N 286.341 3.279 0 50 CGAA Cc1cc(N2CCC[C@@](C)(CO)C2)nc2cc(F)ccc12 1506411640 SLKJWBNKIYPONS-QGZVFWFLSA-N 288.366 3.281 0 50 CGAA C[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1 64239 FCDPAVJDNBSFRI-AORWBKJGSA-N 295.338 3.306 0 50 CGAA biogenic O=C(c1ccoc1)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1 1529159437 QRGRGKMPTDOXQL-DLBZAZTESA-N 297.354 3.272 0 50 CGAA CCCc1nc(-c2ccc(Br)cc2)no1 1511663 QRBNCGXPBZAMIZ-UHFFFAOYSA-N 267.126 3.452 0 50 CGAA in-vitro CN(C)C/C=C/CC(O)(c1ccccc1)c1ccccc1 2288603 FCBWZHSHIBUKKP-MDZDMXLPSA-N 281.399 3.430 0 50 CGAA CCNC(=O)c1ccccc1-c1nc(-c2ccccc2)no1 5557248 VMVPLEMRLRIAEG-UHFFFAOYSA-N 293.326 3.153 0 50 CGAA Fc1ccc(N[C@H]2CCCN(Cc3ccon3)C2)cc1F 12432336 FUSVMBBCNPHQMP-LBPRGKRZSA-N 293.317 3.029 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)Cc1ccccc1 13672893 ONTZRZJYKFISMK-CYBMUJFWSA-N 251.329 3.207 0 50 CGAA O=C(Cc1noc(-c2ccc(F)cc2)n1)Nc1ccccc1 16578208 XAKALXBRQSNKOH-UHFFFAOYSA-N 297.289 3.057 0 50 CGAA CCC[C@@H](C)NC(=O)/C=C/c1ccc(OC)c(OC)c1 2829194 YTNRJHWTHWWEKN-ZJNQMXKESA-N 277.364 3.022 0 50 CGAA CCc1ccccc1-c1nccn1CCc1cnn(C)c1 1857675074 JVPPANJTWUXKCR-UHFFFAOYSA-N 280.375 3.089 0 50 CGAA COCC[C@@H](N[C@H](C)c1cn[nH]c1)c1ccc(Cl)cc1 253416093 YJDRNERRBSNJDE-IAQYHMDHSA-N 293.798 3.492 0 50 CGAA O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C1CCCCC1 225722791 USKGKXAHORNYCA-SJORKVTESA-N 287.403 3.400 0 50 CGAA CC(C)(C)CC[C@@H](CO)NC(=O)c1ccoc1C1CC1 252496542 PKVSENRPEUNNTG-LBPRGKRZSA-N 279.380 3.074 0 50 CGAA CCC(=O)N1CCC[C@H](n2c(CC)nc3ccccc32)C1 773184172 IYSUZELDQMTRKC-ZDUSSCGKSA-N 285.391 3.172 0 50 CGAA CC1(C)CN(c2cnc(F)cn2)[C@@H]1c1ccccc1 952894264 MRMFIMDXHAJKCQ-CQSZACIVSA-N 257.312 3.203 0 50 CGAA CC(C)c1ccc(-c2cnc3c(c2)NCC(=O)N3)cc1 1875353831 HKMJZQOLTVWSHJ-UHFFFAOYSA-N 267.332 3.236 0 50 CGAA O=C(/C=C/c1cc(F)cc2c1OCOC2)OCCC1CC1 2325737858 APMVSYHQJPXYKO-ONEGZZNKSA-N 292.306 3.049 0 50 CGAA Cc1oc(C(C)C)cc1C(=O)N1CCOC[C@H]1C(C)C 2325781677 ZNHVIHXXZPJBGN-AWEZNQCLSA-N 279.380 3.208 0 50 CGAA O=C(CSc1ccc(Cl)cc1)NCc1cccnc1 37683 DRMRBEITZXLWJN-UHFFFAOYSA-N 292.791 3.144 0 50 CGAA O=C(NCc1ccccn1)c1cc(Cl)ccc1Cl 60716 INNCLSXKDNRFDL-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA C[C@H]1CCc2c(sc3ncnc(N4CCCC4)c23)C1 84808 HNEJLQUWLBWLCQ-JTQLQIEISA-N 273.405 3.416 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1O 89870 PAIBIYUMROKYMN-UHFFFAOYSA-N 289.290 3.346 0 50 CGAA COc1ccc(NC(=O)c2ccc(Br)o2)cc1 143449 MMCCNWDRAXHBEG-UHFFFAOYSA-N 296.120 3.303 0 50 CGAA CC(C)(Cl)[C@H]1Cc2cc3ccc(=O)oc3cc2O1 210666 JJWGGVNWXYAHRI-GFCCVEGCSA-N 264.708 3.114 0 50 CGAA biogenic O=S(=O)(c1ccc(F)cc1)c1ccc(Cl)cc1 283715 URPIOHXFOXUKJB-UHFFFAOYSA-N 270.712 3.312 0 50 CGAA O=C(CN1CCCCC1)Nc1cccc(Cl)c1Cl 411346 STAOKGJTCDNEMW-UHFFFAOYSA-N 287.190 3.418 0 50 CGAA CCc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1 1461173 QZZVLLUJWMADPJ-CYBMUJFWSA-N 295.338 3.452 0 50 CGAA C[C@@H](NC=O)c1nc2ccccc2n1Cc1ccc(F)cc1 4810183 XUGMIVOKGHRUIL-GFCCVEGCSA-N 297.333 3.031 0 50 CGAA CC(=O)N1N=C(c2cccc(O)c2)C[C@H]1c1ccc(C)cc1 6697596 ULMFHQFGLJRRKF-SFHVURJKSA-N 294.354 3.398 0 50 CGAA COc1cccc(NC(=O)Nc2nnc(C(C)C)s2)c1 6782352 QAWWRPKSNCNOAO-UHFFFAOYSA-N 292.364 3.314 0 50 CGAA CC[C@@H](C)N(Cc1cccnc1)C(=O)c1ccc(OC)o1 55152957 NLOLUTFBCAYCJN-GFCCVEGCSA-N 288.347 3.124 0 50 CGAA CC[C@H](NCc1nc2ncccc2o1)c1c(C)noc1C 225847573 HVASOFDTMDFXHG-NSHDSACASA-N 286.335 3.069 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2ccc(C)c(Cl)c2)n1 9701260 BBPMNVBJPJJXHT-UHFFFAOYSA-N 277.755 3.428 0 50 CGAA O=C(NCc1ccco1)c1ccccc1-n1cccc1 20738147 UIKZPUUDIHOZAS-UHFFFAOYSA-N 266.300 3.000 0 50 CGAA CC(C)Cn1cnc2sc3c(c2c1=N)CCCC3 100640735 PZJFULXFWPBTNQ-UHFFFAOYSA-N 261.394 3.112 0 50 CGAA O[C@@H]1CN(CC2CC2)CC[C@H]1c1ccc2ccccc2c1 67982198 CGZJCXKAURYNIJ-RBUKOAKNSA-N 281.399 3.400 0 50 CGAA CCc1ccc2occ(C(=O)NC3CCC(O)CC3)c2c1 252494984 OJWKLUDJUQNFSD-UHFFFAOYSA-N 287.359 3.029 0 50 CGAA OCCc1c[nH]c2ccc(OCc3ccccc3)cc12 186456 SQAUQUOZCKVQND-UHFFFAOYSA-N 267.328 3.282 0 50 CGAA biogenic Cc1ccc(NC(=O)c2cc(O)nc(C(C)C)c2)c(C)n1 121624718 LPAHWOYMNBJYCJ-UHFFFAOYSA-N 285.347 3.175 0 50 CGAA Cc1ccc(COC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1 35075008 PAWQSMOBOGCYPF-JZXOWHBKSA-N 291.435 3.135 0 50 CGAA C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@H]1C)c1ccccc1 171712501 MLSLFVSIFOSEPQ-DCGLDWPTSA-N 297.354 3.092 0 50 CGAA CCOP(=O)(Cc1cccc(OC)c1)OCC 39080002 IGGMUQNGGBRXFB-UHFFFAOYSA-N 258.254 3.461 0 50 CGAA in-vitro CC[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1cccnc1 219317425 XECVNESUBLALKF-OAHLLOKOSA-N 279.343 3.444 0 50 CGAA CCOc1ccc(-c2ccnc(CC3CC3)n2)cc1C(=O)O 71415818 JSPCECXFJLFCNZ-UHFFFAOYSA-N 298.342 3.193 0 50 CGAA CCOC(=O)C(C)(C)c1csc([C@@H](C)OCC)n1 123958930 VMIDZKIGOZRBBA-SECBINFHSA-N 271.382 3.081 0 50 CGAA Cc1csc([C@H](C)NC(=O)c2cccn2C(C)C)n1 121142952 JHRYLQGTGLRVTK-NSHDSACASA-N 277.393 3.325 0 50 CGAA FC(F)(F)[C@H]1CN(c2ccnc3ccccc23)CCO1 71748240 NQOQJHMKSYCFGX-CYBMUJFWSA-N 282.265 3.002 0 50 CGAA Cc1cc(-c2cccc3c2CCNC3)ccc1C(=O)O 71747424 PGIMLVXUYCWKJH-UHFFFAOYSA-N 267.328 3.006 0 50 CGAA Clc1cccc2c3c([nH]c12)CCN(c1cnccn1)C3 77339415 GFGZUPOTQUVDSP-UHFFFAOYSA-N 284.750 3.174 0 50 CGAA COCCOc1ccccc1-c1nc(C2CCCC2)no1 285594048 UCLJLTJZONHUMU-UHFFFAOYSA-N 288.347 3.419 0 50 CGAA COCc1ccc(C(=O)NCC[C@@H]2CCc3ccccc32)o1 452313408 JHFHENVSNOUACT-AWEZNQCLSA-N 299.370 3.276 0 50 CGAA Cc1csc(NC(=O)N2CCS[C@H](C(C)C)C2)n1 174351605 FJVFUUVAOKBIHV-JTQLQIEISA-N 285.438 3.057 0 50 CGAA CCO[C@@H](C)c1ccc(-c2nc(CC)n(C)n2)cc1 426701390 JAVKTKSPLJMXKE-NSHDSACASA-N 259.353 3.142 0 50 CGAA CCOC(=O)[C@@H](CC)SC1=Nc2ccccc2C1 292688324 POUQBMNPRPUIGV-GFCCVEGCSA-N 263.362 3.348 0 50 CGAA CN(C)Cc1csc(CN(C)C2CCSCC2)c1 97179445 ADAPLNZFTYDYCH-UHFFFAOYSA-N 284.494 3.137 0 50 CGAA Cc1cc(C(=O)N2C[C@@H](C)[C@@](C)(O)C2)c(-c2ccccc2)o1 91713061 OZMSWQYOCXHNJB-XIKOKIGWSA-N 299.370 3.098 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc2scnc2c1 337643534 WJOIXUZBUZMGIK-UHFFFAOYSA-N 287.344 3.407 0 50 CGAA CCc1ccc(CN(C)CCCc2ccco2)nc1 244840284 UKKMITHJNUBBNY-UHFFFAOYSA-N 258.365 3.302 0 50 CGAA CO[C@@H]1CCN(C(=O)Nc2cccc(F)c2)CC1(C)C 296140413 IWVHQSFFVXDLSX-CYBMUJFWSA-N 280.343 3.105 0 50 CGAA CCc1nccn1CCC(=O)NC1(C2CCCCC2)CC1 534651097 WQBILGQIJZXMFF-UHFFFAOYSA-N 289.423 3.065 0 50 CGAA Cc1nc(N)sc1-c1ccn(Cc2ccc(F)cc2)n1 299786823 NMUQWQZNCSAANQ-UHFFFAOYSA-N 288.351 3.085 0 50 CGAA CN1CCN(CCCCOCc2ccccc2)CC1(C)C 823783576 HAZUHNBQTXKEQE-UHFFFAOYSA-N 290.451 3.009 0 50 CGAA Fc1ccc(F)c(CN2CCN(c3ccccc3)CC2)c1 55291851 VTLHGZGUEUQCEP-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA COC(=O)c1cccc(-c2cc(Cl)cc(C(=O)O)c2)c1 65351524 GXLPVKRHDGYXBG-UHFFFAOYSA-N 290.702 3.492 0 50 CGAA in-vitro Cc1cc(C(=O)O)ccc1-c1cccc(C(=O)O)c1 65350623 CXYZKFMQBLJPQG-UHFFFAOYSA-N 256.257 3.058 0 50 CGAA in-vitro CC[C@@H]1C=CCN1C(=O)COc1ccc(Cl)cc1C 952860112 FBVDGCCWMMSGMS-CYBMUJFWSA-N 279.767 3.204 0 50 CGAA CC[C@H]1CCN(Cc2nnc(-c3ccccc3)n2C)[C@@H]1C 170599722 HWIZVTDPTLYHPI-KGLIPLIRSA-N 284.407 3.103 0 50 CGAA CCCOCC(=O)Nc1cccnc1-c1csc(C)c1 186900233 ODBHVAAFXUPKHV-UHFFFAOYSA-N 290.388 3.484 0 50 CGAA c1cn(Cc2nc(-c3ccc4sccc4c3)no2)cn1 558655517 FOHNFRMYOGWBPE-UHFFFAOYSA-N 282.328 3.196 0 50 CGAA C[C@@H](CO)c1ccc(-c2cccc(C(=O)O)c2)cc1 574521939 NYMBMGDLSDYUFO-NSHDSACASA-N 256.301 3.148 0 50 CGAA CC(=O)Nc1cccc(OC[C@@H]2CCCCN2C(C)C)c1 663930618 AEPPJWKZSQQTCA-INIZCTEOSA-N 290.407 3.287 0 50 CGAA Cc1[nH]nc(CNc2cccc3c(C)nccc23)c1C 1651558478 PNGCYLRSJYNONP-UHFFFAOYSA-N 266.348 3.495 0 50 CGAA O=C(Nc1ccc(Cl)cc1F)c1ccncc1 476234 GORUHWRJDZCTAP-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 59009 MGAHWEWWFYOBNW-RVDMUPIBSA-N 279.295 3.040 0 50 CGAA COc1ccccc1CNC(=O)/C=C/c1ccccc1 299892 OTQVJFMDCWJDGU-VAWYXSNFSA-N 267.328 3.025 0 50 CGAA CCn1cc(-c2cc3ccccc3nc2OC)c(C)n1 1875247629 ZCEGFRYPOOJMBO-UHFFFAOYSA-N 267.332 3.435 0 50 CGAA CC(=O)c1cnc(N2CCC[C@@H](c3ccccc3)C2)nc1C 1704306654 XNEWQVHETQUFAU-MRXNPFEDSA-N 295.386 3.372 0 50 CGAA O=C(CCC1CCC1)N1CCC(c2ccnc(O)c2)CC1 1772809852 GFZWBBMCCAASPB-UHFFFAOYSA-N 288.391 3.074 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1cc(O)ccc1F 1772819430 LQYSKVVKWWDMBG-NSHDSACASA-N 263.312 3.102 0 50 CGAA CN(CCOC(=O)Cc1ccc(Cl)cc1)C(C)(C)C 5094294 SJDTUYOTRDNEJZ-UHFFFAOYSA-N 283.799 3.156 0 50 CGAA COC(=O)c1c(N)sc(C)c1-c1ccc(C)cc1 151082 LMNFHXJWBKXKOW-UHFFFAOYSA-N 261.346 3.401 0 50 CGAA in-vitro CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1 655691327 UAFZLVHKVGHVIN-UHFFFAOYSA-N 289.423 3.189 0 50 CGAA CCCn1cc(NC(=O)NCc2ccc(C3CC3)cc2)cn1 252490727 KZTYBSLFZFSQOY-UHFFFAOYSA-N 298.390 3.492 0 50 CGAA c1ccc2c(c1)CC[C@H]2c1noc(CC[C@H]2CCCNC2)n1 388088117 SQJAPOOCXKIJSB-CZUORRHYSA-N 297.402 3.080 0 50 CGAA CC(C)(C)c1noc(Cc2ccc(-n3ccnc3)cc2)n1 864091143 MXQGGYPGSNSAGB-UHFFFAOYSA-N 282.347 3.144 0 50 CGAA OC[C@@H](NC1CCC2(CC1)CSC2)c1ccc(F)cc1 952995258 GJUHHWHIHQBLDC-OAHLLOKOSA-N 295.423 3.125 0 50 CGAA N=c1cc(-c2cccc([C@@]34CCCC[C@H]3C4)c2)nc[nH]1 1875304207 DCJQUUBNIIRRMN-YOEHRIQHSA-N 265.360 3.388 0 50 CGAA Fc1cc(OC[C@@H]2C[N@]2CC2CC2)cc(-c2cccnc2)c1 1875381387 SSUUYIYFNSOERV-UWJYYQICSA-N 298.361 3.361 0 50 CGAA O=C(C1=C(Cl)CC1)N1CC=C(c2ccccc2)C1 1875323727 QOIAXLIXJHGYMR-UHFFFAOYSA-N 259.736 3.199 0 50 CGAA COCC1(CNCc2ccc(OC)c(Cl)c2)CCC1 336817284 PNUBLIWJLAAIKN-UHFFFAOYSA-N 283.799 3.255 0 50 CGAA COc1ccc(CCNCc2ccccc2)c(F)c1 888093240 KWBNFDVXLALKCQ-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA Cc1nc(-c2cc3c(cc2O)OCO3)c2sccc2n1 2100547539 KEJMKTDJYXLIMJ-UHFFFAOYSA-N 286.312 3.101 0 50 CGAA Cc1cccc2c(O)c(Cc3ccccc3)c(=O)oc12 143464533 SSZQKNVBXDEFPS-UHFFFAOYSA-N 266.296 3.398 0 50 CGAA C[C@H]1CSCCCN1C(=O)c1ccc(C(F)(F)F)[nH]1 2325764253 DMGFUXRNCVAXSU-QMMMGPOBSA-N 292.326 3.001 0 50 CGAA c1ccc2[nH]c(-c3cnc([C@@H]4CCCCN4)nc3)cc2c1 2325770731 ACWXRHHBGLQEFY-HNNXBMFYSA-N 278.359 3.440 0 50 CGAA CC1(c2ccc(-c3cc(CO)cc(CO)c3)cc2)CC1 2325773300 HRZUMOGKCQCFMK-UHFFFAOYSA-N 268.356 3.390 0 50 CGAA O=C(CCN1CC[C@H](c2ccccc2)C1)c1ccco1 177665 HKXAITHKWSZGRG-HNNXBMFYSA-N 269.344 3.342 0 50 CGAA C[C@H]1CCCN(C(=O)Cc2ccc(Br)cc2)C1 444313 FYNZUHNAPRBVAX-NSHDSACASA-N 296.208 3.250 0 50 CGAA Cc1nc2cc(NC(=O)NCc3ccco3)ccc2o1 469714 KMYGOGUCLTWERN-UHFFFAOYSA-N 271.276 3.051 0 50 CGAA COc1cccc(C(=O)Nc2ccc(C)cc2)c1OC 496538 AUOQRVAJPBZSCM-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA C[C@H](NC(=O)c1csc2ccccc12)[C@@H]1CCCO1 1055063 VFJZHAMAJONNBG-GWCFXTLKSA-N 275.373 3.199 0 50 CGAA CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2540304 WKNPCENNHUVUFW-UHFFFAOYSA-N 271.160 3.084 0 50 CGAA CCCC[C@@H](CC)COc1cc(CO)c(OC)cc1CO 2585395 PSRBIXMJUOUTQH-CYBMUJFWSA-N 296.407 3.275 0 50 CGAA c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 4949604 ZZWIYXVNVZCOSL-UHFFFAOYSA-N 280.415 3.441 0 50 CGAA CC(=O)Nc1ccccc1-c1nnc(-c2ccccc2O)o1 6697481 LFTZPVAFRZBRHG-UHFFFAOYSA-N 295.298 3.068 0 50 CGAA C[C@@H]1CN(CCCCOc2ccc(F)cc2)C[C@@H](C)O1 20168125 GQHHYJDZVGBDKK-ZIAGYGMSSA-N 281.371 3.094 0 50 CGAA O=C(C1CCC1)N1CCC[C@H](COc2ccccc2F)C1 62556914 AYTDNBICFRMRDY-ZDUSSCGKSA-N 291.366 3.243 0 50 CGAA Cc1ccc(-c2ccccc2[C@H]2NCCc3[nH]cnc32)o1 65394578 ASMLWNDTOOWDGL-MRXNPFEDSA-N 279.343 3.213 0 50 CGAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCC[C@@H](O)C1 23280710 RQZYSOXLIQYOMC-SMDDNHRTSA-N 287.325 3.093 0 50 CGAA COCCc1noc([C@H](C)Nc2c(C)cccc2C)n1 20782873 PZQUXWFDWAPYOK-LBPRGKRZSA-N 275.352 3.048 0 50 CGAA COc1ccc(C(C)(C)c2nc(-c3ccccn3)no2)cc1 119993205 KTMIHTOBALXXIW-UHFFFAOYSA-N 295.342 3.466 0 50 CGAA O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Cl)c1 6700516 OYKJXLSIVWGWIA-UHFFFAOYSA-N 271.707 3.469 0 50 CGAA Cc1cc(F)ccc1CC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77517016 IETHWXNJLHATIU-RCBQFDQVSA-N 275.367 3.372 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2cccc(C)n2)C1 91707919 WLTYXDBTRSUIAJ-GOSISDBHSA-N 288.435 3.321 0 50 CGAA Cc1cc2cc(C(=O)NCc3ccoc3)ccc2o1 91915372 MSHCVRFLQKJDHM-UHFFFAOYSA-N 255.273 3.264 0 50 CGAA CCN1CCCC[C@H]1CNC/C=C/c1ccccc1 236827316 JXSIHRABHVESOT-YRYLYKBFSA-N 258.409 3.164 0 50 CGAA CCn1ccnc1CN(C)C(=O)Nc1cc(C)ccc1F 96149775 OAUHROUCGUUXEH-UHFFFAOYSA-N 290.342 3.014 0 50 CGAA Fc1cccc2[nH]c(CN[C@@H]3CCC[C@H]4OCC[C@H]34)cc12 436281263 GMMSNTUVVKDUMM-SRCQZFHVSA-N 288.366 3.354 0 50 CGAA C[C@@H](Nc1ccc2c(c1)CCC(=O)N2)c1nc(C2CC2)no1 298863040 IDEXZZJVHPAUGB-SECBINFHSA-N 298.346 3.005 0 50 CGAA C[C@H]1CN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)c2ccccc2S1 267977748 DYZFLUMUXONOEV-KZVDOYCCSA-N 289.400 3.081 0 50 CGAA CSCCC(=O)N[C@@H](CC(C)(C)C)c1cccnc1 534656882 VCAJMPBGOBPVLM-ZDUSSCGKSA-N 280.437 3.428 0 50 CGAA Clc1ccccc1-c1cncnc1[C@@H]1CCCNC1 299802864 XEEBJBBNEZBZLA-LLVKDONJSA-N 273.767 3.264 0 50 CGAA COc1cc(F)ccc1-c1cccc(CC(=O)O)c1 74938327 OHFMGGFDQXYOFT-UHFFFAOYSA-N 260.264 3.128 0 50 CGAA in-vitro Cc1ccc2c(c1)OCCC[C@H]2NCc1c[nH]nc1C 170591540 UBOHZYTYTUDPCK-OAHLLOKOSA-N 271.364 3.030 0 50 CGAA C/C(=C\c1ccccc1)CN[C@H](C)C1CCOCC1 192696301 ORNKNFKGGWUOKE-OKFGHLOFSA-N 259.393 3.495 0 50 CGAA CNc1ccc(-c2cc(F)cc3cccnc23)cn1 1242070451 WSBWPRFRTIZZRA-UHFFFAOYSA-N 253.280 3.478 0 50 CGAA C=CC(=O)NC1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 1338390148 QJIITWJCBDJRCS-RNFRBKRXSA-N 289.219 3.198 0 50 CGAA O=C(COc1ccc(Cl)cc1)OCc1ccccc1 150896 UDNOPNAASVNCOJ-UHFFFAOYSA-N 276.719 3.462 0 50 CGAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1ncccc1O 1506397445 NCVSBLRALNLRKN-CQSZACIVSA-N 299.374 3.186 0 50 CGAA CC(C)(C)OC(=O)c1cccc(Br)c1 1578061 NPVLZVSAZXTBSR-UHFFFAOYSA-N 257.127 3.404 0 50 CGAA in-vitro CCc1cc2oc(=O)cc(CSCCO)c2cc1Cl 747836922 ZCABAMFRMSTKEQ-UHFFFAOYSA-N 298.791 3.234 0 50 CGAA Cc1sc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1 1772704975 JFDYXVXELHHHSL-BYCMXARLSA-N 273.401 3.022 0 50 CGAA C[C@]12C[C@@H]1CN(C(=O)Cc1csc(-c3ccccc3)n1)C2 1772813647 MDSRHDMUUGGLRB-CXAGYDPISA-N 298.411 3.221 0 50 CGAA O=C(CC1=CCCC1)N1CCC[C@@H]1c1cccnc1 1857703690 WMHAOBFZSWZZHZ-OAHLLOKOSA-N 256.349 3.246 0 50 CGAA COc1ccc(CCNC2Cc3ccccc3C2)cc1OC 16663156 GGWXXQSCRNWJBE-UHFFFAOYSA-N 297.398 3.003 0 50 CGAA Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 18323942 XDORDPWMJKSUFV-UHFFFAOYSA-N 268.341 3.357 0 50 CGAA COC(=O)c1cc(Br)cc(Cl)c1C 162715305 LXRLPGXLBLBKTR-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA CN1CCC[C@H](n2ccnc2C2=Cc3ccccc3OC2)C1 1857700123 NXSLPDAAOULFAK-INIZCTEOSA-N 295.386 3.083 0 50 CGAA Cc1cc2oc(=O)cc(CN3CCCCCC3)c2cc1O 2123416 JFHSZSQQVFUASK-UHFFFAOYSA-N 287.359 3.183 0 50 CGAA biogenic CCc1ccccc1CNc1ccc(NC(C)=O)cn1 1308365446 FTYLPGMZJKHCGJ-UHFFFAOYSA-N 269.348 3.215 0 50 CGAA Cc1cncc(CN2CCC[C@H]2c2cccnc2)c1 334833498 IHTUWIFWNJJABX-INIZCTEOSA-N 253.349 3.122 0 50 CGAA CC[C@]1(OC(=O)c2ccccc2)C[C@@H](C)N(C)C[C@@H]1C 4525102 NKBPLOQRMUVJTN-VBQJREDUSA-N 275.392 3.352 0 50 CGAA O=C(O)c1c(Br)cc(Cl)c(F)c1F 1857780331 NIVDLHNLXHTOMZ-UHFFFAOYSA-N 271.444 3.079 0 50 CGAA CCOC(=O)c1c(C)n(C)c2ccc(OCC)cc12 292414 VEQOFZIIZFBEDC-UHFFFAOYSA-N 261.321 3.062 0 50 CGAA COc1ccc(NC(=O)c2ccc(O)cc2)cc1Cl 131816 RJUGPBKRIQXQQJ-UHFFFAOYSA-N 277.707 3.307 0 50 CGAA Cc1cccc(NC(=O)Nc2ccc(C(=O)O)cc2)c1 397408 JKXOIJOQVHJTGN-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA Cc1ccccc1OCc1nc(-c2cccnc2)no1 442620 GVGSZMQJNKGSJY-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA Cc1ccccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 453186 PWGNWBDIVNXKKD-DLBZAZTESA-N 287.359 3.055 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 476476 LNXOLIRHXMVUSL-KGLIPLIRSA-N 287.359 3.416 0 50 CGAA O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 898237 ACVGWSKVRYFWRP-UHFFFAOYSA-N 287.322 3.101 0 50 CGAA aggregator,biogenic,world O=C(COc1cccc(Cl)c1)NCc1ccc(F)cc1 997977 KEZSNCDUXHUGMP-UHFFFAOYSA-N 293.725 3.174 0 50 CGAA O=C1O[C@H](c2ccccc2)C[C@@H]1Nc1ccccc1 1843002 IYCPYPQDJPLEQF-GJZGRUSLSA-N 253.301 3.155 0 50 CGAA CCCOC(=O)c1c(N)sc2c1CC[C@@H](C)C2 2095289 ZHNHZQACSOEZEP-MRVPVSSYSA-N 253.367 3.022 0 50 CGAA CCn1cnc(-c2ocnc2Cc2ccccc2)c1 2356143255 ACAXKZKZOSFKLN-UHFFFAOYSA-N 253.305 3.149 0 50 CGAA Cc1ccc(SCCNC(=O)Cc2ccccc2)cc1 2902433 RBMGIMOMBUJNGH-UHFFFAOYSA-N 285.412 3.446 0 50 CGAA C[C@@H]1CCCN(C2CCN(CCc3ccccc3)CC2)C1 3683499 GALMFCIMTCNSMV-QGZVFWFLSA-N 286.463 3.425 0 50 CGAA C[C@@H](CC(=O)N[C@H]1CS[C@H](C)C1)c1ccc(F)cc1 412591659 GXUHQSSMUQOVGT-MISXGVKJSA-N 281.396 3.330 0 50 CGAA O=S(=O)(Nc1ccc(F)c(F)c1)C1CCCCC1 10337970 LNRQRHKXSGLFKG-UHFFFAOYSA-N 275.320 3.039 0 50 CGAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 100730455 GPHIXBZLYFTBBU-UWVGGRQHSA-N 296.153 3.449 0 50 CGAA COc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1 9836703 NEWSPESDGVHJBF-UHFFFAOYSA-N 288.328 3.459 0 50 CGAA Fc1ccc(N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1 103572934 DEFYZHMBQPUEPC-JYJNAYRXSA-N 286.394 3.160 0 50 CGAA Cc1nnc(-c2cccc(-n3cnc4ccccc43)c2)o1 65396356 MGBLDSMHTFGTHS-UHFFFAOYSA-N 276.299 3.384 0 50 CGAA O=C(Nc1ccccc1O)c1nc(Cl)ccc1Cl 92859 BSAOFABJBGIAGV-UHFFFAOYSA-N 283.114 3.346 0 50 CGAA OC[C@H]1CCCCC[C@@H]1Nc1nc2cc(F)ccc2o1 129969836 ZGHPFFLHZJPRDX-PWSUYJOCSA-N 278.327 3.320 0 50 CGAA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C[C@H]1CC=CCC1 328636191 NXPVHZJPOYTZLQ-WDSOQIARSA-N 299.462 3.363 0 50 CGAA O=C(C1CCOCC1)N1CCCCC[C@@H]1c1ccco1 76510231 GZVQURVIEUZKEI-CQSZACIVSA-N 277.364 3.150 0 50 CGAA Cc1nc(CC2CCN(Cc3sccc3C)CC2)no1 215568105 XXKMBSOWCPNSGX-UHFFFAOYSA-N 291.420 3.203 0 50 CGAA Cc1ccc(-c2cc(C(N)=O)ccn2)c2ccccc12 32519363 PXEAGTNTUUQVLW-UHFFFAOYSA-N 262.312 3.309 0 50 CGAA Cc1c(NC(=O)C2CC2)cccc1NC(=O)C(C)(C)C 36567672 ZMSQHDRNOJVKSJ-UHFFFAOYSA-N 274.364 3.328 0 50 CGAA Cc1cc(N2CCN(Cc3ccsc3)CC2)cc(C)n1 72426035 KKWUEDNCDCHCQC-UHFFFAOYSA-N 287.432 3.082 0 50 CGAA O=C(O)[C@H](C[C@@H]1CCc2ccccc2N1)C(F)(F)F 44583734 AXIQSYQEUQWCDQ-UWVGGRQHSA-N 273.254 3.067 0 50 CGAA Cc1ccc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)cc1 146380503 HYDSFRJISGHYOJ-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA Cc1c(C(=O)NC[C@H]2CCC[C@H](C)O2)oc2ccccc12 618570340 SXLNLARDGVQWDD-WCQYABFASA-N 287.359 3.429 0 50 CGAA Cc1cc(N2CCC[C@@H](CN3CCCCC3)C2)ccn1 96161520 JBBWIJFLXRSYES-INIZCTEOSA-N 273.424 3.092 0 50 CGAA CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc(O)ccc2c1 97475622 DYXYCNAHRNMNDI-LJQANCHMSA-N 298.430 3.317 0 50 CGAA O=C(NC[C@H]1CCCC1(F)F)c1noc2c1CCCCC2 333069388 JSXUJFJBUPDUIC-SNVBAGLBSA-N 298.333 3.109 0 50 CGAA c1ccc2c(c1)CCC21CCN(CCCn2cccn2)CC1 244899601 ZMRNGSVUAVYYRW-UHFFFAOYSA-N 295.430 3.253 0 50 CGAA Cc1ccoc1C(=O)NC1(c2cc(F)ccc2F)CC1 534647194 PLJIIRQJLZYIMV-UHFFFAOYSA-N 277.270 3.285 0 50 CGAA C[C@H](c1ccc(-c2ccnc(CO)c2)cc1)N1CCCC1 534649280 CTUWVRKTNRYTDQ-CQSZACIVSA-N 282.387 3.398 0 50 CGAA Cc1cc(C)nc(NCc2ccc3[nH]c(C)cc3c2)n1 286567082 PXAOMWNYLRLHMI-UHFFFAOYSA-N 266.348 3.495 0 50 CGAA Cc1cc(C(=O)N[C@H](c2cccnc2)C(C)C)cc(C)n1 299766052 BGFVZMGBAJDJHG-INIZCTEOSA-N 283.375 3.221 0 50 CGAA Cc1nc(CN(C)Cc2ccc(F)cc2)n(C(C)(C)C)n1 823717510 CPEZWCFJWTYSQA-UHFFFAOYSA-N 290.386 3.113 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1-n1cccn1 670457690 NJRNZUKKUBZEFG-FVQHAEBGSA-N 297.402 3.014 0 50 CGAA CCCc1nc(C)c(CNCc2nc(C)c(C)n2C)s1 952971558 FDQGSLPXSGUEHV-UHFFFAOYSA-N 292.452 3.044 0 50 CGAA COc1ccc(CN(C)C[C@@H](C)CN2CCCC2)c(C)c1 952973652 YHPWQELKARVCAC-OAHLLOKOSA-N 290.451 3.167 0 50 CGAA CCNC(=O)c1ccc(-c2ccc(C=O)cc2)cc1F 95495664 UAOWCBAVPIEQDP-UHFFFAOYSA-N 271.291 3.055 0 50 CGAA in-vitro c1ccc([C@@H]2OCC[C@H]2CNc2ncnc3[nH]ccc23)cc1 277242837 UXLHBPNJUZRSLF-ZFWWWQNUSA-N 294.358 3.148 0 50 CGAA CC[C@@H]1Cc2ccccc2CN1Cc1c[nH]c(C(=O)OC)c1 170597318 YOOAZVYJKVVLHR-MRXNPFEDSA-N 298.386 3.138 0 50 CGAA C[C@H]1Cc2ccccc2N1CCNc1ccnc(C2CC2)n1 170624814 UMJIIVOMVYZUFL-ZDUSSCGKSA-N 294.402 3.217 0 50 CGAA CO[C@@H]1CCCN(Cc2ccc3nc(C)ccc3c2)C1 189717360 YFIYUYZDWMNGDO-MRXNPFEDSA-N 270.376 3.154 0 50 CGAA C[C@H]1CC(=O)C[C@@H](C2CC2)N1C(=O)c1ccoc1C1CC1 585125567 XIQLMWKKGAHNKA-BONVTDFDSA-N 287.359 3.129 0 50 CGAA c1csc(CCN[C@H](C2CCC2)[C@H]2CCOC2)c1 711913656 UTCFCZNFEWNYBW-DZGCQCFKSA-N 265.422 3.085 0 50 CGAA CC[C@@H](c1ccccc1)N1CCC(Cc2nncn2C)CC1 1615001849 BAXIBZMJYJYHLO-KRWDZBQOSA-N 298.434 3.221 0 50 CGAA CCOC(=O)c1ccc(Br)c(Cl)c1 39251367 MFEKZEDRMMGDFI-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA in-vitro Cc1cc(C)n(C[C@@H](C)NC/C=C/c2ccccc2)n1 1506409510 IIZGDYUSQLUUTK-JOZWUWCOSA-N 269.392 3.191 0 50 CGAA Cc1ncc(Cl)c(NCc2noc(C3CCCC3)n2)n1 1704312010 XDEHBHVJDUZABF-UHFFFAOYSA-N 293.758 3.091 0 50 CGAA Cc1cccc(C)c1OCCOCCN1CCCCC1 16663353 AAOUDMYQKMDUFO-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA COCOc1cccc(C(=O)c2ccc(F)cc2)c1 19088118 FSOZGPURULISFF-UHFFFAOYSA-N 260.264 3.039 0 50 CGAA CC(C)n1cnnc1[C@H](C)Nc1ncccc1Cl 200548229 SQKOGKFLJJNALX-VIFPVBQESA-N 265.748 3.081 0 50 CGAA Cc1ccc2ncnc(N[C@H]3C[C@H](C)O[C@H](C)C3)c2c1 301953622 JXWYUALUYCWHPI-CLLJXQQHSA-N 271.364 3.306 0 50 CGAA Cc1cc(F)c([C@@H]2NC3(CCCC3)C(=O)N2C)c(Cl)c1 840821037 XOSVJFNMFRDBDS-CYBMUJFWSA-N 296.773 3.161 0 50 CGAA C[C@H](N[C@H](CC1CCC1)c1ccccc1)c1cnnn1C 863982498 PDSUKOBMJJSWLS-XJKSGUPXSA-N 284.407 3.397 0 50 CGAA CC[C@@]1(C)C=C(C(=O)Nc2ccn(CC(F)(F)F)n2)C1 1776006927 ZQWBFVKFUCJIDG-LBPRGKRZSA-N 287.285 3.130 0 50 CGAA CC(C)C[C@@H](N)c1noc([C@H]2C[C@@H]2c2ccccc2)n1 414628867 SRDGSSCVOXZFSB-HZSPNIEDSA-N 271.364 3.387 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCCCc2ccccc21 4788876 SHPABSKDSGXAQL-GJZGRUSLSA-N 299.370 3.023 0 50 CGAA CC(C)(O)c1nc2ccccc2n1Cc1ccccc1F 8785926 VREZXPSSFSOUBH-UHFFFAOYSA-N 284.334 3.451 0 50 CGAA CCc1cnoc1NC(=O)c1n[nH]c2ccc(Cl)cc12 2325901010 QKLLIJFGAQDGBA-UHFFFAOYSA-N 290.710 3.019 0 50 CGAA COc1ccc(-c2cc3ccccc3oc2=O)cc1OC 57802 OIFPKNYYBNPHRA-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic Cc1cccc(OCC(=O)Nc2cccc(C(=O)O)c2)c1C 122213 RLCFGOCMYFPZRL-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA Nc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 171361 ZMKYYTLIGYYLCJ-UHFFFAOYSA-N 273.645 3.398 0 50 CGAA CCOC(=O)C[C@]1(c2ccccc2)CCOC(C)(C)C1 346342 WUOSKYAFJQPRJX-QGZVFWFLSA-N 276.376 3.467 0 50 CGAA CCOC(=O)c1ccc(NC(=O)C2[C@H]3CCCC[C@H]23)cc1 357421 VQKYKLMBBOMMNX-KBPBESRZSA-N 287.359 3.238 0 50 CGAA COc1ccc(OC(=O)Nc2ccccc2F)cc1 398562 VBSBFUIOGQSNKS-UHFFFAOYSA-N 261.252 3.445 0 50 CGAA COc1ccc(OC)c(Nc2nc(C)c(C(C)=O)s2)c1 440433 DYIVNLBDEYHCFH-UHFFFAOYSA-N 292.360 3.415 0 50 CGAA C[C@H]1S[C@@H](c2ccc(Cl)cc2Cl)NC1=O 444490 KEUDDAJTQFOMKK-FWOIEVBISA-N 262.161 3.244 0 50 CGAA CC(C)(C)c1ccc([C@@H](O)Cc2ccncn2)cc1 1494974 PENPEXKNMMNVKA-HNNXBMFYSA-N 256.349 3.050 0 50 CGAA Cc1oc2cc3oc(=O)c(CC(=O)O)c(C)c3cc2c1C 4043970 WERSMYLCKDYTNS-UHFFFAOYSA-N 286.283 3.092 0 50 CGAA biogenic c1ccc(N2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1 6667587 HUEUWCHQWQLOHO-HXUWFJFHSA-N 292.426 3.366 0 50 CGAA CC1(C)CC(=O)c2c(Nc3ccccc3)n[nH]c2C1 7499285 XDJDOSFSATWLCA-UHFFFAOYSA-N 255.321 3.308 0 50 CGAA CC(C)c1nc(CN2CCCCC[C@@H]2CCO)cs1 342022962 QQFHNBMGMQJUCB-CQSZACIVSA-N 282.453 3.394 0 50 CGAA Cc1cc(C(=O)Nc2cccc3ccccc23)no1 8724851 XUCSWQIXXQFUDG-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA Fc1cnccc1NCc1cccc(-n2cccn2)c1 225406252 ANSVIKBLRMMJPU-UHFFFAOYSA-N 268.295 3.019 0 50 CGAA CCC[C@@H](C)CN1CCC(n2cc(C3CC3)nn2)CC1 55270675 DCRBMROQQGYRML-CYBMUJFWSA-N 276.428 3.229 0 50 CGAA CC(C)c1nc(-c2nccn2Cc2ccccn2)co1 67965583 UHRNMDBCLWWEHT-UHFFFAOYSA-N 268.320 3.105 0 50 CGAA O=c1c2ccc(Cl)cc2ncn1CC[C@H]1CCCCO1 32565274 FAGNOVWUEIIUET-GFCCVEGCSA-N 292.766 3.009 0 50 CGAA COc1cccc(-c2oc3ccccc3c(=O)c2O)c1 39300 GYLGASXCHFNKHD-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro CCN(C(=O)CCCn1ccnc1)c1ccc2[nH]ccc2c1 252487295 HTXMEZDASGVGEH-UHFFFAOYSA-N 296.374 3.198 0 50 CGAA FC(F)(F)[C@@H]1C[C@H](c2ccco2)Nc2ccnn21 2536707 DUEZSRHEOIJEJQ-APPZFPTMSA-N 257.215 3.136 0 50 CGAA C[C@]1(O)N(Nc2ccc(F)cc2)C(=O)OC12CCCCC2 4779402 AWAMXYAEGOEIFH-CQSZACIVSA-N 294.326 3.016 0 50 CGAA Cc1cc(C(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)no1 253419269 KNLYCYLYVXIICV-BFYDXBDKSA-N 296.370 3.391 0 50 CGAA COc1ccc(-n2cc(C=O)c3ccccc32)cc1OC 503600479 OCKKWNMQNVOVCO-UHFFFAOYSA-N 281.311 3.460 0 50 CGAA C[C@]1(NC(=O)c2coc3c2C(=O)CCC3)CC=CCC1 333732602 KDPCTEPMBOGTCV-INIZCTEOSA-N 273.332 3.027 0 50 CGAA CC(C)c1nnc(N2CC[C@@H](Cc3ccccc3)C2)o1 450348952 MNHAQARWJUIBLZ-AWEZNQCLSA-N 271.364 3.262 0 50 CGAA CCCC(=O)N(CC)C[C@@H]1CCN(Cc2ccccc2)C1 175275377 ISUZQUNIMSKRIU-QGZVFWFLSA-N 288.435 3.157 0 50 CGAA O=C(O)c1cccc(N2CCC[C@H](c3ccccc3)C2)n1 263436150 VIIKJCXJCDDNPH-AWEZNQCLSA-N 282.343 3.164 0 50 CGAA CCCCOc1cccc(-c2ccnc(CO)c2)c1 426619956 BHPYMXBOEHSZFG-UHFFFAOYSA-N 257.333 3.420 0 50 CGAA CC1(CCS(=O)(=O)c2ccccc2)SCCS1 43214638 ZDFLEWIJBPLPFS-UHFFFAOYSA-N 288.459 3.047 0 50 CGAA c1ccc(CCCN2CCO[C@@H](c3cccnc3)C2)cc1 97272421 MXSLJJXSHJBFKN-GOSISDBHSA-N 282.387 3.088 0 50 CGAA Cc1ccc(Cn2ncnc2-c2cccn2C2CC2)cc1 91643904 SPBVQVUHHFRTDM-UHFFFAOYSA-N 278.359 3.438 0 50 CGAA CC(C)(C)c1ccc2oc(CN[C@@H]3CCCOC3)nc2c1 534662674 DCPUWBDGWBFVBF-CYBMUJFWSA-N 288.391 3.394 0 50 CGAA Cc1noc(C)c1CN[C@@H](C)c1nc(C2CCCC2)no1 185279612 NQCBYCPOMGJCIX-JTQLQIEISA-N 290.367 3.183 0 50 CGAA CC(C)(C)NCCOc1ccccc1Br 2932018 YCLPIZMPEFFMHT-UHFFFAOYSA-N 272.186 3.216 0 50 CGAA CN(c1ncc(Cl)cn1)[C@H]1CCc2ccccc21 170651613 QRMRCEUEOPBRMI-ZDUSSCGKSA-N 259.740 3.254 0 50 CGAA c1cc(CNc2cnccn2)cc(-c2ccncc2)c1 170612175 LOSMYPRXNFTVTH-UHFFFAOYSA-N 262.316 3.151 0 50 CGAA CCO[P@@](C)(=O)CC[C@@H](C)NCCc1ccncc1C 583651232 JFBZDNNDPASLQZ-JLTOFOAXSA-N 298.367 3.245 0 50 CGAA Cc1cc(-c2nnc(CN[C@@H]3CCC[C@H]4C[C@@H]43)o2)c(C)o1 646093965 OLRYYUZBCXNVMN-FPMFFAJLSA-N 287.363 3.225 0 50 CGAA O[C@@H](c1nc(-c2cccc(F)c2)no1)C1CCCC1 1615613249 GZWZIPNFXYMFRO-GFCCVEGCSA-N 262.284 3.099 0 50 CGAA Cc1cc(NC(=O)Nc2ccc(F)c(Cl)c2)no1 611696 HBINIEROSDFOOR-UHFFFAOYSA-N 269.663 3.420 0 50 CGAA COc1cc(C=O)ccc1OCc1cccc(F)c1 454249 YRYWUDAXBLJQIT-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro Cc1ccc(O[C@@H](C)C(=O)NCCc2ccccc2)cc1 364815 IGEFMKWFUSRZQW-HNNXBMFYSA-N 283.371 3.121 0 50 CGAA Fc1ccc(N[C@@H]2CCCN(Cc3ccon3)C2)cc1F 12432335 FUSVMBBCNPHQMP-GFCCVEGCSA-N 293.317 3.029 0 50 CGAA Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1 14398413 NQUBVVOGMIYFIM-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA O[C@@H](CNCc1cccc(Cl)c1)c1ccccc1 19871911 ZXPXMXDBXPXCFH-HNNXBMFYSA-N 261.752 3.163 0 50 CGAA COP(=O)(OC)OC1=C(Cl)[C@@H]2C=CC[C@@H]12 1849753 GBAWQJNHVWMTLU-RNFRBKRXSA-N 250.618 3.060 0 50 CGAA endogenous,in-man CCC1(C(=O)N[C@@H](C)c2ccc(Cl)cn2)CCOCC1 330432286 OBAMEMSOIUNPOM-NSHDSACASA-N 296.798 3.119 0 50 CGAA FC(F)(F)c1cc(Br)c2[nH]cnc2c1 90522 HYTQERQCUFICAX-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 3863441 ITEKNGVGEQERLK-NXEZZACHSA-N 297.713 3.085 0 50 CGAA O=C(c1nc(C2CC2)cs1)N1CCC[C@]2(C1)CC2(F)F 1263858055 UUQNESZXAYQVQI-CYBMUJFWSA-N 298.358 3.282 0 50 CGAA COCCCC1(CNCc2noc3c2CCCC3)CCC1 864088594 FMHAGCJGAPNIAU-UHFFFAOYSA-N 292.423 3.240 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccccc1F 250085212 OQQVZEVXWHEYOL-GLQYFDAESA-N 277.339 3.043 0 50 CGAA CCS[C@@H]1CC[C@@H](N(C)C(=O)c2cccc(N)c2)C1 178634520 AJJCFCXGQZMXMF-ZIAGYGMSSA-N 278.421 3.015 0 50 CGAA CO[C@H]1CC[C@H]1CC(=O)Nc1ccc2nscc2c1 2325805651 ZKMSRIUXNTVJHO-ZANVPECISA-N 276.361 3.050 0 50 CGAA NC(=O)Nc1ccc(CCc2ccc(F)cc2)cc1 2325879724 FIWNGRZSMUMEDB-UHFFFAOYSA-N 258.296 3.102 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)c1ccc(F)cc1 65339 GWJRIDAAIHLBMB-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA O=Cc1cn(-c2ccc(F)cc2F)nc1-c1cccnc1 732230 HDBSWKBJQNALBI-UHFFFAOYSA-N 285.253 3.025 0 50 CGAA COC(=O)c1cc2c(cc(OC)c3ccccc32)[nH]1 4235092 PBAGLNZWBUWOGO-UHFFFAOYSA-N 255.273 3.116 0 50 CGAA O=C(NCCc1cnc[nH]1)Nc1ccc(Cl)c(Cl)c1 4625539 HPCOUHQWMCVIDR-UHFFFAOYSA-N 299.161 3.081 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2O)cc1Cl 6182185 PFUIJPSDANCKLT-UHFFFAOYSA-N 277.707 3.307 0 50 CGAA Cc1cc(I)c(F)cc1Cl 114674079 JRGNNZOCANCPLM-UHFFFAOYSA-N 270.472 3.392 0 50 CGAA C(=C/c1ccncc1)\CN1CCC(C2CCOCC2)CC1 225623754 KSZKZKHWXUTYHK-OWOJBTEDSA-N 286.419 3.233 0 50 CGAA Cc1ccoc1C(=O)OCc1cccc(Br)n1 225858296 RSXFCWQLHLRNPI-UHFFFAOYSA-N 296.120 3.103 0 50 CGAA Cc1ccncc1NC(=O)[C@H](C)Cc1ccccc1 112013723 NJNFNWNEMICKRG-CYBMUJFWSA-N 254.333 3.207 0 50 CGAA Cc1ccc(O[C@H](C)CC[C@@H](C)N2CCOCC2)cc1 22064968 GJFRILIBKQXQBC-HZPDHXFCSA-N 277.408 3.263 0 50 CGAA O=c1c(Cl)cc2ccccc2n1CC[C@@H]1CCCO1 408525047 ISKARJUDCOKQFR-LBPRGKRZSA-N 277.751 3.224 0 50 CGAA CC1(C)CN(c2cnccn2)C[C@@H]1c1ccccc1 301755237 XILZRVXKWREXAI-CQSZACIVSA-N 253.349 3.107 0 50 CGAA COc1ccc(OC)c([C@@H]2CCN(c3ccncc3)C2)c1 77386026 KQYYOIMPCUIDRZ-CYBMUJFWSA-N 284.359 3.093 0 50 CGAA C[C@@H](c1cccc(-c2cncc(N)c2)c1)N1CCCC1 32587056 BPIVYMDZQOLJQO-ZDUSSCGKSA-N 267.376 3.488 0 50 CGAA CCCn1ncc(CN(C)[C@H](C)c2cccnc2)c1C 216157466 LXVVKIPCIDKRNR-CYBMUJFWSA-N 272.396 3.190 0 50 CGAA COc1cccc(-c2cc(C(=O)NC3CCCC3)on2)c1 6872311 KPKWXBOHTKPXIK-UHFFFAOYSA-N 286.331 3.023 0 50 CGAA C/C(=C\C(=O)N1CCC[C@H](CCC(=O)O)C1)C(C)(C)C 328593071 SZYBYVRUAOMJOG-RSKUSDAESA-N 281.396 3.082 0 50 CGAA CN(CC[C@@H]1CCCc2c1cnn2C)Cc1ccccc1 35878116 CXXTWHMLTPJJON-INIZCTEOSA-N 283.419 3.362 0 50 CGAA C[C@@H]1CSCCN1CCC(=O)Nc1ccccc1Cl 172592450 FQJIWABSOYTCGW-LLVKDONJSA-N 298.839 3.106 0 50 CGAA O=C(Nc1cnccn1)c1ccc(OC2CCCCC2)cc1 126981060 JGLMCEKABGAVMT-UHFFFAOYSA-N 297.358 3.440 0 50 CGAA Cc1noc2nc(C(C)C)cc(C(=O)Nc3ccncc3)c12 36359492 VEDHRNXDZCFYEH-UHFFFAOYSA-N 296.330 3.302 0 50 CGAA Cc1ccc(N2CCOC2=O)c(-c2cccc3ccnn23)c1 72153099 QZLDRLCJMRQHNQ-UHFFFAOYSA-N 293.326 3.266 0 50 CGAA COC(=O)N1N=N[C@]2(C)[C@]3(C)C(C)=C(C)[C@]3(C)[C@@]12C 45070051 POIHGQLOFITAJY-XJFOESAGSA-N 263.341 3.329 0 50 CGAA Cc1ccccc1[C@@H](C)N(C)C(=O)c1cn2c(n1)CCCC2 241884898 SYPPFTBDTPYPCF-CQSZACIVSA-N 297.402 3.361 0 50 CGAA Cc1nc(CCCC(=O)N[C@@H]2CCCC2(C)C)cs1 174960193 UGKVQWVQAIEEJF-CYBMUJFWSA-N 280.437 3.469 0 50 CGAA CCCCN1CCC[C@@H](Cn2cc(C3CCCC3)nn2)C1 48214334 AHPNKXOAXGGJDG-OAHLLOKOSA-N 290.455 3.448 0 50 CGAA CC[Si](CC)(CC)CC[P@](=O)(O)CN(C)C 195812179 RKFMJOFQOBFQFS-UHFFFAOYSA-N 265.410 3.284 0 50 CGAA CC(C)=CCCN1CCC2(CC1)Nc1ccccc1NC2=O 82087217 SZKBCBKKEYBPQP-UHFFFAOYSA-N 299.418 3.242 0 50 CGAA Cc1ncsc1CCC(=O)N[C@H](C)C1=CCCCC1 97773198 HVJUOSYZBIVPFY-LLVKDONJSA-N 278.421 3.389 0 50 CGAA CCn1nc(-c2ccncc2)nc1[C@@H](N)CC1CCCCC1 96152495 NEIXSYAKLUFBLD-HNNXBMFYSA-N 299.422 3.330 0 50 CGAA CC(C)[C@@H]1CN(Cc2cc3ccccc3o2)C[C@H]1N(C)C 91849162 KKHSZQQEWNAFAU-DLBZAZTESA-N 286.419 3.451 0 50 CGAA CC(C)Nc1ccc(C[C@H]2COc3ccccc3C2)nn1 92099939 LOROYBLIEWNUAK-ZDUSSCGKSA-N 283.375 3.091 0 50 CGAA c1cc(N2CCC[C@@H](c3nccn3CC3CCC3)C2)ccn1 95359860 MSOYSEWGMRJLEA-MRXNPFEDSA-N 296.418 3.462 0 50 CGAA Cn1cnc(C(=O)N(Cc2ccsc2)c2ccccc2)c1 179259124 NFOVOIHDKBFOCH-UHFFFAOYSA-N 297.383 3.329 0 50 CGAA COCc1cc(-c2c[nH]c3c(C)cccc23)ncn1 97730193 XQHYDACRNLEREF-UHFFFAOYSA-N 253.305 3.080 0 50 CGAA CCOC(=O)c1cc2c(Br)cncc2s1 238809682 ZHRKEWABTRJANA-UHFFFAOYSA-N 286.150 3.236 0 50 CGAA CCc1c(-c2nc([C@H]3CCOC3)no2)csc1C 96130547 GBBGVJSXURSYMY-VIFPVBQESA-N 264.350 3.173 0 50 CGAA C[C@@H](NC[C@H](O)c1ccc(Cl)cc1)c1cccc(O)c1 181541927 KHRCGWMMODXFQU-BZNIZROVSA-N 291.778 3.430 0 50 CGAA Fc1cccc(C2(CN[C@@H]3CCCOC3)CCCC2)c1 534668505 QNZULVWVQQRREG-MRXNPFEDSA-N 277.383 3.406 0 50 CGAA c1cc([C@@H]2CCCO2)sc1CN1CCc2nocc2C1 670450623 LOXAYXAAUYFFNE-AWEZNQCLSA-N 290.388 3.146 0 50 CGAA CC(C)(CCO)c1ccccc1OCCOCC(F)F 408518495 KQYFSNHJBMYDAA-UHFFFAOYSA-N 288.334 3.007 0 50 CGAA C[C@](O)(CNc1ncnc2ccc(F)cc12)c1ccccc1 169986713 WQJBQHUBMHFJFR-KRWDZBQOSA-N 297.333 3.089 0 50 CGAA COc1cccc(/C=C/c2nc(/C=C/C(=O)O)cs2)c1 170617534 PIRZQZSOTWVOSC-KQQUZDAGSA-N 287.340 3.420 0 50 CGAA CCOc1ccc2c(c1)[C@H](NCc1ccncc1)CCO2 187547678 UHPLUKHPUBFFAI-MRXNPFEDSA-N 284.359 3.094 0 50 CGAA NC(=O)c1csc(CN2CCCC[C@@H]2C2CCC2)c1 585089221 HFCSXPSKACCHAS-CQSZACIVSA-N 278.421 3.002 0 50 CGAA CO[C@@H](C)[C@H](C)Sc1nnc2sc3ccccc3n12 585133011 MMUABQPERYTJOQ-IUCAKERBSA-N 293.417 3.460 0 50 CGAA Cc1cc2cc(NC(=O)c3cccc(N)c3)ccc2[nH]1 195184304 GHTFDKRHOJIYRN-UHFFFAOYSA-N 265.316 3.311 0 50 CGAA Cc1ncc(Cl)c(NCCOc2ccccc2F)n1 1163951000 WAGIILAAWOFDEA-UHFFFAOYSA-N 281.718 3.068 0 50 CGAA O=C(O)c1ccccc1C(=O)c1ccc2ccccc2c1O 406170 ZBWGQLXHDJCVIR-UHFFFAOYSA-N 292.290 3.475 0 50 CGAA CN(C)c1nccnc1NCc1csc2c1CCCC2 1704342385 APPJPKMKAYGSNM-UHFFFAOYSA-N 288.420 3.095 0 50 CGAA CCN1C(=O)/C(=C/c2cccc3ccccc23)OC1=S 463511 ZHNINLJMUNVRKG-UVTDQMKNSA-N 283.352 3.344 0 50 CGAA CNCc1nnc(N[C@@H](C)c2ccc(C(C)(C)C)cc2)o1 1772710077 UZIJEEGMQUDCEH-NSHDSACASA-N 288.395 3.260 0 50 CGAA c1cc(OCc2ccc3c(c2)OCO3)ccc1CNC1CC1 15356909 JFOJFPUORSWLSD-UHFFFAOYSA-N 297.354 3.246 0 50 CGAA CC[C@H]1CN(CCC2CCCCCC2)CCN1C 19228147 RWLSWTKSWHVICV-INIZCTEOSA-N 252.446 3.373 0 50 CGAA Cc1cc(C)cc(OCC(=O)NCCCc2ccccc2)c1 2834181 ROBZKIVCOWRIDQ-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA CC(C)Oc1cccc(C(=O)NCCc2ccccc2)c1 4850470 QLLFFBWVGYTCDC-UHFFFAOYSA-N 283.371 3.446 0 50 CGAA Cc1ccccc1-c1noc(CNC(=O)C2CCCCC2)n1 4998407 MRYGFDBKQSWESO-UHFFFAOYSA-N 299.374 3.242 0 50 CGAA COc1ccc(Cl)cc1C(=O)NCc1ccccc1 444294 JRVYNTSXFJXIFO-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA biogenic CCn1cc(Cl)cc1C(=O)N1CC[C@H](C2CCC2)C1 910578924 HPINCSUMXXMNNU-LBPRGKRZSA-N 280.799 3.424 0 50 CGAA CNc1ccc(C(=O)Nc2n[nH]c(C3CC3)c2C)cc1F 874334387 BRPFMEWBDIJKII-UHFFFAOYSA-N 288.326 3.029 0 50 CGAA OC[C@@H]1CCCN(c2nc(Cl)cc3ccccc23)C1 1875337203 QELQGDOTMYIMKJ-LLVKDONJSA-N 276.767 3.097 0 50 CGAA C=CC(=O)N[C@@H](C)c1csc(-c2ccccc2F)n1 1775997299 FNZPFWJCDOAPML-VIFPVBQESA-N 276.336 3.312 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@H]1CCCC[C@@H]1O 132782786 TYOQTCYSNPTNDU-YPMHNXCESA-N 296.798 3.321 0 50 CGAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 30596 PWMPMMWYTXKXRO-CYBMUJFWSA-N 285.343 3.491 0 50 CGAA O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1 125918 JEEWRTJYBDZVBA-UHFFFAOYSA-N 287.340 3.187 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)c(C)c1 130497 AFOOEOMIYMJPMA-INIZCTEOSA-N 283.327 3.082 0 50 CGAA Fc1cccc(F)c1CNc1ccc2[nH]ncc2c1 212467 AXCMXRBISCSLTP-UHFFFAOYSA-N 259.259 3.453 0 50 CGAA Cn1c(-c2ccccc2)c(CCO)c2ccccc21 280751 GVDVAPWUZYDSMV-UHFFFAOYSA-N 251.329 3.380 0 50 CGAA COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 292388 GRYYEBWIDSXITM-UHFFFAOYSA-N 264.664 3.199 0 50 CGAA CN(C)c1ccnc2sc(C(=O)c3ccccc3)c(N)c12 297188 HRCCUOJXCGWDAT-UHFFFAOYSA-N 297.383 3.176 0 50 CGAA O=C(NC1CC1)[C@H](Cc1ccccc1)c1ccccc1 310896 ROTXIUFFXVCJKL-QGZVFWFLSA-N 265.356 3.292 0 50 CGAA Cc1ccc(Cn2cc(CO)c3ccccc32)cc1 479395 ZRWCGJOQBCKMTO-UHFFFAOYSA-N 251.329 3.490 0 50 CGAA CO[C@@H]1CCCN(Cc2ccc(-c3cnn(C)c3)cc2C)C1 2356149094 JQODZEOZGUMGFD-GOSISDBHSA-N 299.418 3.006 0 50 CGAA COCCNc1cc(C)c2ccc(Cl)cc2n1 23550228 PJVCACYWAVZGKO-UHFFFAOYSA-N 250.729 3.255 0 50 CGAA COCCCn1ccc(-c2cccc(-c3cnccn3)c2)n1 20912510 UWGMCRWNCKPEFY-UHFFFAOYSA-N 294.358 3.044 0 50 CGAA O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1 1398091 HKBBRGVRPBTDEA-UHFFFAOYSA-N 298.729 3.119 0 50 CGAA O=C1CCc2c(Br)cc(Br)cc21 2391868 WUQSDHZHCNOIJP-UHFFFAOYSA-N 289.954 3.341 0 50 CGAA COc1cc2c(cc1CN1CC=C(C)CC1)OCCCO2 216087582 WFHRIFGHQXVYHW-UHFFFAOYSA-N 289.375 3.009 0 50 CGAA Cn1cc(CN2CCCC[C@@H]2CCc2ccccc2)cn1 72440045 RVCPMJGXZVHVCD-GOSISDBHSA-N 283.419 3.407 0 50 CGAA Cc1cc(-c2ccncc2)c2cc3c(cc2n1)OCO3 216318555 JWLMIMHVQUKQEC-UHFFFAOYSA-N 264.284 3.334 0 50 CGAA COc1ccc(-c2ccccc2C(=O)O)cc1OC 33428021 YEEOQKNBTLLPHJ-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA Cn1nc(Nc2ccccc2)s/c1=N\c1ccccc1 71773606 QVYGESKABPRZJH-ICFOKQHNSA-N 282.372 3.458 0 50 CGAA Cc1nc([C@H](C)N(C)C(=O)NC2CCCC2)c(C)s1 72164670 HQOPOPABUPGSJK-VIFPVBQESA-N 281.425 3.405 0 50 CGAA CC(C)C1CCN(C(=O)c2c[nH]c3ncccc23)CC1 335811388 XOFXRQDPFMNOME-UHFFFAOYSA-N 271.364 3.071 0 50 CGAA CCOC(=O)c1c(C)[nH]c(CNC2CCCCC2)c1C 49455847 UDUVASMSJVQXIC-UHFFFAOYSA-N 278.396 3.231 0 50 CGAA C[C@@H]1CN(C(=O)C(C)(C)C(F)F)Cc2ccccc2O1 336385364 OFFWYFILNSTMMZ-SNVBAGLBSA-N 283.318 3.087 0 50 CGAA O=c1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2o1 44672030 YQXNILLDNBIRCG-UHFFFAOYSA-N 275.691 3.354 0 50 CGAA CNc1nc(Nc2ccc(OC)cc2)nc2ccccc12 41146538 ZEXOTOJJEIBRDN-UHFFFAOYSA-N 280.331 3.424 0 50 CGAA C(=C/c1ccccc1)\CN1CCC[C@@H](c2ccncn2)C1 97636466 GQTNZFQKLGKPSA-IOMDMTNGSA-N 279.387 3.369 0 50 CGAA C[C@@H]1CCCN1C(=O)c1c[nH]nc1C1CCCCC1 97213369 CLEUZRSNYJDCHR-LLVKDONJSA-N 261.369 3.082 0 50 CGAA C[C@@H]1CC[C@@H]2[C@H](C1)c1c(O)nc(S)nc1OC2(C)C 248335238 MVQNYAVCKZEBAM-HRDYMLBCSA-N 280.393 3.162 0 50 CGAA biogenic c1csc(Cc2nc(-c3cccn3C3CC3)n[nH]2)c1 829078391 XPMXVEWIBBIIQF-UHFFFAOYSA-N 270.361 3.260 0 50 CGAA C[C@H](C(=O)N(C)Cc1cc2ccccc2s1)n1cccn1 584896627 JWQNSWFKRQKHJO-GFCCVEGCSA-N 299.399 3.317 0 50 CGAA CC(C)(C)OC(=O)N1CCC(O)(c2ccc(F)cc2)CC1 77031541 MYOXKNVRSSVPEC-UHFFFAOYSA-N 295.354 3.044 0 50 CGAA in-vitro CCN(Cc1ccccn1)Cc1ccc(Br)o1 170607065 MHDCVUOJUOWTNV-UHFFFAOYSA-N 295.180 3.459 0 50 CGAA COC(=O)c1[nH]ccc1OCc1cccc(C(F)(F)F)c1 170616275 NDUSIEGOCDXVSJ-UHFFFAOYSA-N 299.248 3.399 0 50 CGAA OCC[C@@H](NCc1csc2ccccc12)C(F)F 585086408 UPMPJMIZKXJMPL-LLVKDONJSA-N 271.332 3.007 0 50 CGAA CCN(CC)Cc1ccc(NC(=O)c2ccoc2)cc1 190553215 OZMQNZVDIMJWJD-UHFFFAOYSA-N 272.348 3.374 0 50 CGAA O=C(O)[C@@H](c1ccccc1)N1CC[C@H](Cc2ccccc2)C1 573498443 FHLUNGVEQYPHEM-SJLPKXTDSA-N 295.382 3.377 0 50 CGAA CN(C)c1ccc(NC(=S)NC2CCCCC2)cc1 619211 JDJJUVFZNAROCD-UHFFFAOYSA-N 277.437 3.372 0 50 CGAA Cc1ccc2c(CCNc3cc(N)ncn3)c(C)[nH]c2c1C 1506415575 YWSRWGAPLWLURD-UHFFFAOYSA-N 295.390 3.120 0 50 CGAA Ic1ccccc1[C@@H]1CCCCN1 3734450 SIKBDSQZWPSXMA-NSHDSACASA-N 287.144 3.106 0 50 CGAA in-vitro Cc1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1C 1053318 VFFXIEGSTBDXGR-LLVKDONJSA-N 272.348 3.399 0 50 CGAA CC(C)=CCC/C(C)=C/CN1C[C@H]2CCCN2C(=O)[C@H]1C 1772708155 DDTQWTDBXZMJEB-QYHCQRMFSA-N 290.451 3.374 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3cccc4c3oc3ccccc34)C[C@@H]21 1772701222 KMKWRXWCSPOFRU-XOKHGSTOSA-N 293.366 3.399 0 50 CGAA Cc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 12390746 TUFWYLKAXCTRDS-UHFFFAOYSA-N 272.739 3.394 0 50 CGAA Fc1cccc(CN2CCN(C[C@H]3CC=CCC3)CC2)c1 19789237 RBGAXWHCLMAZKK-INIZCTEOSA-N 288.410 3.300 0 50 CGAA O=C(NN1CCCCC1)C(c1ccccc1)c1ccccc1 2752904 FTTJEVXUJMJWGM-UHFFFAOYSA-N 294.398 3.336 0 50 CGAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)no1 5960328 VSOHPMGPBVXAPX-JTQLQIEISA-N 294.738 3.351 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)O 2379430 OIMOFNCGPRURIA-RSPDNQDQSA-N 291.347 3.068 0 50 CGAA in-vitro Cc1nc(CN2CCC[C@@H]2[C@H]2CCCC[C@@]2(C)O)oc1C 346704640 YXAGOCDKUCDHFJ-BFYDXBDKSA-N 292.423 3.197 0 50 CGAA COc1ccc([C@@H](NC(=O)NC2(C)CCC2)C2CC2)cc1 158448353 PYNCSFYKDPEVEK-HNNXBMFYSA-N 288.391 3.388 0 50 CGAA Cc1c(Br)ccc2c(Cl)ncnc12 160281257 XGVIICZEECULSZ-UHFFFAOYSA-N 257.518 3.354 0 50 CGAA COc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19536238 XWGYSHGVZIBZMF-UHFFFAOYSA-N 296.414 3.013 0 50 CGAA in-vitro O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2 1875256596 MFNQIVBNPPBYAW-UHFFFAOYSA-N 296.374 3.090 0 50 CGAA c1ccc([C@H]2C[C@@H]3C[C@H]2C[C@H]3NCCn2ccnc2)cc1 1875311231 QVYZBDSPMSLTNU-WNRNVDISSA-N 281.403 3.055 0 50 CGAA Oc1ccc(CN2CC[C@@H](c3ccco3)C2)cc1F 892018345 AFPRKWFVIKASJA-GFCCVEGCSA-N 261.296 3.114 0 50 CGAA CC(C)(C)c1coc(CN2CCC(c3cnc[nH]3)CC2)n1 892052060 JFMBSBUKPKSSTC-UHFFFAOYSA-N 288.395 3.075 0 50 CGAA Cc1cc2occ(CC(=O)NCc3ocnc3C)c2cc1C 1180040249 GPLBFFAXUZGQGU-UHFFFAOYSA-N 298.342 3.205 0 50 CGAA CCC(C)(C)NC(=O)CN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 253418425 QXGKTIMPVRPAEE-PBFPGSCMSA-N 280.456 3.096 0 50 CGAA O=C(C[C@@H]1CC[C@@H]2C[C@@H]12)Nc1ccc(Cl)nc1 716869261 GHEQSAURVFTROI-WCABBAIRSA-N 250.729 3.110 0 50 CGAA Clc1ccccc1CCNC1CSCCSC1 952872723 SQLIZKBFMFMNDT-UHFFFAOYSA-N 287.881 3.321 0 50 CGAA CCc1cnc(NC(=O)[C@]2(C)C=CCCC2)s1 2325854727 RQQGAQWDDXROBU-CYBMUJFWSA-N 250.367 3.390 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CNC(=O)N[C@@H]2C3C[C@@H]4C2[C@@H]4C3)C1 2325879710 DVUYXWBLUMMBOY-QVCRVZDTSA-N 276.424 3.012 0 50 CGAA O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)C12CC1C2 2325897694 DSWNARTUAVGUGL-HQVVEAJESA-N 281.330 3.441 0 50 CGAA Cc1cccc(NC(=O)COc2ccc(Cl)cc2)n1 138505 OQMBSYJSGFJCPJ-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA Cc1ccc(OCC(=O)NCCC2=CCCCC2)cc1 143616 LLHOXTVMJXVYPQ-UHFFFAOYSA-N 273.376 3.381 0 50 CGAA COc1c(C(=O)N2CCCC2)ccc2ccccc12 312236 SXCDTFAHXXOIKN-UHFFFAOYSA-N 255.317 3.084 0 50 CGAA O=C1C=C(c2ccccc2)O[C@@H](c2ccccc2)O1 315880 HULKYRKCPSUWRI-MRXNPFEDSA-N 252.269 3.300 0 50 CGAA C[C@H]1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32 2210092 MFSLIBUEKHTVDK-NSHDSACASA-N 269.344 3.426 0 50 CGAA biogenic Cc1cccc(-c2noc(CN(C)C(=O)C(C)(C)C)n2)c1 4943837 GHQZGEYQHKOTNY-UHFFFAOYSA-N 287.363 3.050 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2CCCCN2C)c(C)c1 4989824 GPIXKRRTWFUPEC-CQSZACIVSA-N 260.381 3.035 0 50 CGAA CCN(CC)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 7408402 QFQPHFBLLGFPCG-UHFFFAOYSA-N 276.380 3.153 0 50 CGAA O=C(Nc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccccc1 8682649 NWQCMCFGHNCJGK-UHFFFAOYSA-N 298.733 3.377 0 50 CGAA COc1ncccc1N[C@@H]1CCN([C@H](C)c2ccccc2)C1 225457033 QOQVHAKZOIODLQ-GDBMZVCRSA-N 297.402 3.338 0 50 CGAA CCc1cnc(C)nc1N[C@@H](CC)c1ccncc1 65468488 XVBIRNHJUCLNJE-AWEZNQCLSA-N 256.353 3.306 0 50 CGAA O=S(=O)(Nc1ccc(F)cc1F)C1CCCCC1 10368014 KZIVREIMXVKUBD-UHFFFAOYSA-N 275.320 3.039 0 50 CGAA O=C(CCn1cccc1)Nc1cccc2ncccc12 409413679 KCOSDULWJCRUTK-UHFFFAOYSA-N 265.316 3.065 0 50 CGAA C[C@@H](N=c1[nH]nc(C(F)F)o1)c1cc2cccc(F)c2o1 432152869 LGISXYBUUOWIOU-ZCFIWIBFSA-N 297.236 3.488 0 50 CGAA COC(=O)c1sc2ccc(OC)cc2c1Cl 133090 WWDSBGDUDDPVRU-UHFFFAOYSA-N 256.710 3.350 0 50 CGAA C[C@@H]1CC[C@H](COC(=O)CN2CCCCC2)[C@H](C)C1 4094081 FLJUKBIGDILGBI-RBSFLKMASA-N 267.413 3.088 0 50 CGAA Cc1ccc([C@H](C)CCN(C)CCn2ccnc2C)o1 215267217 WUPFLTVCRRTQRO-CYBMUJFWSA-N 275.396 3.219 0 50 CGAA c1ccc(-c2cc3c(N4CCCCN4)ncnc3s2)cc1 253431083 TVFXSZZQFPIYNH-UHFFFAOYSA-N 296.399 3.463 0 50 CGAA O=C([C@@H]1CCOC1)N(Cc1cccc2ccccc12)C1CC1 214978979 SCQZVYGQBAOCKI-MRXNPFEDSA-N 295.382 3.367 0 50 CGAA CN(Cc1nc(C2CC2)no1)c1nccc(C2CCCC2)n1 71762580 LULKMFKBEKPOGY-UHFFFAOYSA-N 299.378 3.031 0 50 CGAA Cc1ncsc1CCC(=O)N[C@H](C)c1ccccc1 215568042 CFNYEODUMWFDNE-LLVKDONJSA-N 274.389 3.262 0 50 CGAA O=C1CCCC[C@@H]1Oc1ccccc1Br 71772088 ITXAUXOKNCIECF-LBPRGKRZSA-N 269.138 3.340 0 50 CGAA C[C@@H](c1csnn1)N1CCC(CC(F)(F)F)CC1 450934185 WFGPDRJDDWHANA-QMMMGPOBSA-N 279.331 3.264 0 50 CGAA COc1cccc2c1CCN(C(=O)c1occ(C)c1C)CC2 606442954 ZIYIWDBMWCZGAT-UHFFFAOYSA-N 299.370 3.146 0 50 CGAA O=C(N[C@H]1COC2(CCCC2)C1)c1ccc(Cl)s1 220147422 SWMPCDTXLCWTKW-SECBINFHSA-N 285.796 3.233 0 50 CGAA Cc1cccnc1-c1noc([C@H]2OCC[C@H]2C(C)C)n1 289044535 QYJLLXMMFLXBEX-AAEUAGOBSA-N 273.336 3.174 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)Cc3cccs3)C[C@@H]2C1 222348270 XZTBYGUQVZKLTG-OLZOCXBDSA-N 261.390 3.105 0 50 CGAA CC1=CCN(C(=O)c2cc3cc(F)ccc3n2C)CC1 426473570 LSWGXTQGDOMKOE-UHFFFAOYSA-N 272.323 3.110 0 50 CGAA CCc1cc(C[C@@H]2COc3c(cccc3OC)C2)nc(C)n1 95372655 NOSMCKUJPVPJKS-CYBMUJFWSA-N 298.386 3.150 0 50 CGAA O=C1[C@@H]2CC[C@@H](C2)N1Cc1cccc(C(F)(F)F)c1 95501623 JWEVVFODZZXOFD-PWSUYJOCSA-N 269.266 3.216 0 50 CGAA COCCN(CC1CC1)C(=O)Nc1cc(C)cc(F)c1 97730034 ZONTVAUKLGPSPS-UHFFFAOYSA-N 280.343 3.024 0 50 CGAA OCc1ccc(CNc2c(F)cccc2N2CCCC2)o1 180988484 WSSAUIIVXGEMKY-UHFFFAOYSA-N 290.338 3.123 0 50 CGAA CC[C@@H]1Cc2ccccc2CN1C(=O)NCc1cc(C)no1 184762605 SWFAHHCEEDEIQX-OAHLLOKOSA-N 299.374 3.030 0 50 CGAA CCCOc1ccc([C@H](C)N=c2ccnc(C)[nH]2)cc1 360520217 GYMDPSUDOUNLST-LBPRGKRZSA-N 271.364 3.169 0 50 CGAA Cc1nc(-c2c(C)noc2C)n(C2Cc3ccccc3C2)n1 825273273 LWFCYIZLNRFTJQ-UHFFFAOYSA-N 294.358 3.198 0 50 CGAA Cc1ccccc1C[C@@H](C)N(C)C(=O)OCCCF 841514724 MYQXEENFWXJSKC-CYBMUJFWSA-N 267.344 3.354 0 50 CGAA Cc1nc(C)c(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@@H]32)o1 685939575 AHIGHVFYXYJVDB-HONMWMINSA-N 276.380 3.332 0 50 CGAA Cc1cc(C)c(C)c(OCCN(C)C(=O)[C@H]2CC2(C)C)c1 952980164 VPQHWKQSEHZZRH-OAHLLOKOSA-N 289.419 3.495 0 50 CGAA O=C(O)CCCC(=O)N[C@H]1CCCC[C@@H]1c1ccccc1 1565530693 CJTXNGCABQHQNZ-CABCVRRESA-N 289.375 3.084 0 50 CGAA CC(C)=C[C@H]1[C@H](C(=O)NCC2(O)CCCCCC2)C1(C)C 170633112 MSAZSGBOMSTQMC-LSDHHAIUSA-N 293.451 3.426 0 50 CGAA Oc1cccnc1CNCc1ccc(CC(F)(F)F)cc1 631124175 HMNKQYQOKCGLRR-UHFFFAOYSA-N 296.292 3.182 0 50 CGAA CC(C)c1cccc(CSC[C@@H](O)C(F)(F)F)n1 191150397 QOFUCRVPHNJUEX-LLVKDONJSA-N 279.327 3.361 0 50 CGAA CC(C)(C)C[C@H]1CCCN1Cc1ccoc1C(=O)O 563278641 LNFLJFVTSZLOGA-GFCCVEGCSA-N 265.353 3.378 0 50 CGAA CC(C)SCC(=O)Nc1cc2ccccc2cn1 1615587772 KPTFPTONTPGQGT-UHFFFAOYSA-N 260.362 3.315 0 50 CGAA Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 64280 LCLJZWIBTBZRPZ-WEVVVXLNSA-N 281.311 3.376 0 50 CGAA CCCC(=O)Nc1ccc(Cl)c(NC(C)=O)c1 569304 QODKKZKORILYTI-UHFFFAOYSA-N 254.717 3.037 0 50 CGAA Cc1ccc2c(C)c(C(=O)Nc3cn(C)nc3C)oc2c1 1529167986 UVVSDSQEJIFJGQ-UHFFFAOYSA-N 283.331 3.344 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)N1Cc1cccnc1 4030063 JFDGJKJWPSCYBK-UHFFFAOYSA-N 288.306 3.031 0 50 CGAA Sc1nnc(COc2ccc(Cl)cc2Cl)o1 5753759 SUHJVNSZUGQVLF-UHFFFAOYSA-N 277.132 3.244 0 50 CGAA Cc1cnc(NC(=O)c2cn3cc(Cl)ccc3n2)s1 13729139 IRHRAWIFIBSNCD-UHFFFAOYSA-N 292.751 3.005 0 50 CGAA CCc1ccccc1NS(=O)(=O)Cc1ccccc1C 16578697 HWIZQEFPQOCNBV-UHFFFAOYSA-N 289.400 3.499 0 50 CGAA CCC(=O)Nc1ccccc1OC(=O)c1ccccc1F 6746429 BBLUGBBILZRRRJ-UHFFFAOYSA-N 287.290 3.393 0 50 CGAA Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 4656318 IOLDZYWCKBEIQU-CYBMUJFWSA-N 297.354 3.257 0 50 CGAA COc1cccc(OCCCOc2ccccc2C=O)c1 2985421 JJZUABBMNQWSCN-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA Cc1ccccc1C(=O)Nc1ncnc2oc(C)c(C)c12 225399002 DHXJHRZKQQEGMA-UHFFFAOYSA-N 281.315 3.400 0 50 CGAA C=CC(=O)NCC1(Sc2ccccc2)CCCC1 1120461074 WPJFQKRRRYVPAO-UHFFFAOYSA-N 261.390 3.394 0 50 CGAA Nc1c(Br)ccc2nc(Cl)ccc12 1857523992 NCEJTFOEGCJBSU-UHFFFAOYSA-N 257.518 3.233 0 50 CGAA O=C(c1cccc(-n2cccc2)c1)N1CCc2[nH]ccc2C1 1775997041 RVRUOFIKJSREAH-UHFFFAOYSA-N 291.354 3.004 0 50 CGAA Cc1nn(C)c(C)c1CNc1cc2ccccc2cn1 631089094 UKDPPQMWOLYANH-UHFFFAOYSA-N 266.348 3.197 0 50 CGAA Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 191586 YMAARERCUMHOKE-UHFFFAOYSA-N 275.421 3.368 0 50 CGAA CC(C)OC(=O)[C@H](C)Nc1ccc(F)c(Cl)c1 238366 LVZPYQMBOPESIL-QMMMGPOBSA-N 259.708 3.231 0 50 CGAA CCn1c([C@@H](O)c2ccc(N(C)C)cc2)nc2ccccc21 239175 BEBOPACIQRFVKX-KRWDZBQOSA-N 295.386 3.204 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 342237 JTEYBUGFWQQNQF-LBPRGKRZSA-N 298.342 3.051 0 50 CGAA C[C@H](CN1CCCCC1)OC(=O)CCc1ccccc1 380417 ZGFIYFUXTFLERB-OAHLLOKOSA-N 275.392 3.037 0 50 CGAA O=C1CCCC[C@H]1Oc1ccc2c3c(c(=O)oc2c1)CCC3 389346 ASDUSTZWWFFOCR-MRXNPFEDSA-N 298.338 3.172 0 50 CGAA biogenic Cn1c(-c2ccccc2)c(-c2ccccc2)cnc1=O 399034 BBNFFQUTCXFQIC-UHFFFAOYSA-N 262.312 3.114 0 50 CGAA CCOc1cc(OCC)c(C(C)=O)cc1OCC 2166358 PXBWCOGDYXMWMC-UHFFFAOYSA-N 252.310 3.085 0 50 CGAA COc1ccc(-c2cc(C)c(C(=O)O)c(C)n2)c(OC)c1 2356156246 YMCMYBRUCWSCIN-UHFFFAOYSA-N 287.315 3.081 0 50 CGAA OCc1ccc(CN2CCC(CC(F)(F)F)CC2)cc1 341993639 PTAUECWVZXCYSI-UHFFFAOYSA-N 287.325 3.343 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)Nc1ccccc1 9368046 JYYKBLFCEWUJLA-ZDUSSCGKSA-N 254.333 3.434 0 50 CGAA CCn1c(=N)n(Cc2ccccc2F)c2ccccc21 20146333 HKODDJKJXJRTKV-UHFFFAOYSA-N 269.323 3.130 0 50 CGAA c1ccc(-n2cc(-c3ncc[nH]3)c(-c3ccncc3)n2)cc1 67947014 GVHRRUZOORRIML-UHFFFAOYSA-N 287.326 3.324 0 50 CGAA O=C(O)c1ccc2oc(-c3ccccc3F)nc2c1 20158761 PYYAZETWMAZYTL-UHFFFAOYSA-N 257.220 3.332 0 50 CGAA CCOc1cc(CN(C)Cc2ccncc2C)ccc1O 65394554 KXRSHXVWMGCYED-UHFFFAOYSA-N 286.375 3.126 0 50 CGAA Cc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 20345601 IXWVWSYQNFBAQD-UHFFFAOYSA-N 274.320 3.408 0 50 CGAA CCOC(OCC)C(C(C)C)C(OCC)OCC 32297285 VRTHGXXVBAQKPT-UHFFFAOYSA-N 262.390 3.057 0 50 CGAA CN(Cc1nc(-c2ccccc2)c[nH]1)C(=O)c1ccccc1 121489181 DAKFKDNQZUJLNG-UHFFFAOYSA-N 291.354 3.349 0 50 CGAA O=C(NCCc1ccc(Cl)cc1)N1C[C@H]2CC[C@H]1C2 125699135 QZZDHNXXUVKRHE-JSGCOSHPSA-N 278.783 3.076 0 50 CGAA CCOC(=O)C(C)(C)c1csc(-c2ccncc2)n1 123929038 XOAWXFMSHKGDBD-UHFFFAOYSA-N 276.361 3.046 0 50 CGAA Cc1nnc(CN2CCCCc3ccc(Cl)cc32)n1C 363807009 SRHIREKCSYQASS-UHFFFAOYSA-N 290.798 3.120 0 50 CGAA Cc1nn(-c2ccccn2)c(C)c1Oc1ccccc1O 37868903 CIOLMZNHBLSEHW-UHFFFAOYSA-N 281.315 3.382 0 50 CGAA CCN(C(=O)c1cc(C(C)C)on1)c1ncccc1C 330966496 DCSDVVFKQFLCLY-UHFFFAOYSA-N 273.336 3.168 0 50 CGAA CCO[C@H](C)C(=O)N1C[C@@H](C)C[C@@H]1c1cccc(F)c1 172792459 UOZBHTNSJOSQDC-YWPYICTPSA-N 279.355 3.160 0 50 CGAA CSC1(C(=O)N2Cc3ccccc3OC[C@H]2C)CCC1 335881069 PTHPPLXGCHDTIV-GFCCVEGCSA-N 291.416 3.082 0 50 CGAA Cc1cccc(NC(=O)NCC(F)(F)F)c1Cl 239351871 AAFJCTLTWFMJRH-UHFFFAOYSA-N 266.650 3.332 0 50 CGAA C[C@@H](NCCc1ccc2[nH]ccc2c1)[C@]1(C)CCCO1 239762112 CKVPOQIRZSLGGB-DYVFJYSZSA-N 272.392 3.258 0 50 CGAA CCc1cc(-c2ccc(-c3ccnn3C)cc2)nc(C)n1 426424190 DBVBBWADBFLSPN-UHFFFAOYSA-N 278.359 3.415 0 50 CGAA CCc1nc(NC[C@H](C)N(C)c2ccccc2)ncc1C 426604301 MHNMFTPLZVMALP-AWEZNQCLSA-N 284.407 3.284 0 50 CGAA Cc1nn(C)c2nc(N[C@@H](C)CCCC(C)(C)O)sc12 95352260 LFOKOPNHLOYLFU-VIFPVBQESA-N 296.440 3.080 0 50 CGAA CSCC[C@@H](C(=O)Nc1ncc(C)s1)n1cccc1 575444473 FQJYFSMFNJQDPO-NSHDSACASA-N 295.433 3.186 0 50 CGAA COCC1(CNC(=O)c2c(F)ccc(C)c2Cl)CCC1 670437107 RVQPRALTSDVBKA-UHFFFAOYSA-N 299.773 3.334 0 50 CGAA CC(C)(C)c1ccc(-c2cnc(O)c(C(=O)O)c2)cc1 65348216 RYDWJRKPPMRSEC-UHFFFAOYSA-N 271.316 3.450 0 50 CGAA in-vitro Cc1ccc(CNc2nccn3nc(C(C)(C)C)cc23)nc1 400831546 DYWVZZSYPPLXQP-UHFFFAOYSA-N 295.390 3.342 0 50 CGAA C[C@@H]1CC=CC[C@H]1COC(=O)COC1CCCCC1 170625489 IAHZQWORAYOZLJ-KGLIPLIRSA-N 266.381 3.481 0 50 CGAA C[C@@H]1CCCN1Cc1nnn(-c2ccccc2)c1C1CC1 638070122 UPSFLUCGBAWYLG-CYBMUJFWSA-N 282.391 3.129 0 50 CGAA CN(CCc1ccccc1F)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 731593466 WOOQNYOYCVIZQK-QEJZJMRPSA-N 273.351 3.039 0 50 CGAA Cc1ccc([C@](C)(O)CN[C@@H]2CCCc3occc32)o1 192900236 UUAQQNPGXPIJDT-CZUORRHYSA-N 275.348 3.056 0 50 CGAA C[C@H](c1cc(F)ccc1F)N(C)Cc1occc1C(=O)O 652389192 BLHWXYDENLYOIR-SECBINFHSA-N 295.285 3.449 0 50 CGAA COc1ccc(CNc2cccc(F)c2)cc1OC 280293 VQQRSDIRHNQEBC-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA CCO[C@H](C)c1ccc(-c2cnc3[nH]nnc3c2)cc1 1506431658 UGWRZZDISAGZSF-SNVBAGLBSA-N 268.320 3.117 0 50 CGAA C[C@H]1CCCN(C(=O)COc2ccc3ccccc3c2)C1 475099 AKXJHEZKVGWZBU-AWEZNQCLSA-N 283.371 3.477 0 50 CGAA Oc1cc(C2CCN(CCCC(F)(F)F)CC2)ccn1 1772811475 WVTNXOVFFDFRIZ-UHFFFAOYSA-N 288.313 3.309 0 50 CGAA CCCCc1nc2cc(C(=O)N3CCCC3)ccc2o1 12029402 DJOVCOZHNGPESE-UHFFFAOYSA-N 272.348 3.406 0 50 CGAA C[C@H]1CCCN(C(=O)c2ccc(CN3CCCC3)cc2)C1 13669933 APPLKGQVARMUQH-HNNXBMFYSA-N 286.419 3.155 0 50 CGAA COc1cccc(C(=O)[C@@H]2CCCN(C3CCC3)C2)c1 14967198 PHYMOCXBGILPDH-CQSZACIVSA-N 273.376 3.142 0 50 CGAA CCc1ccccc1NC(=O)C(=O)N[C@@H](C)c1ccccc1 2943961 LQFRBZXIRWJIME-ZDUSSCGKSA-N 296.370 3.065 0 50 CGAA COc1ccc(CNC(=O)/C=C/c2cccc(F)c2)cc1 3360742 AJYQEGDKFKNFMG-JXMROGBWSA-N 285.318 3.164 0 50 CGAA Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1nccs1 4993449 NWXIZSSQMZKAHE-NSHDSACASA-N 276.361 3.166 0 50 CGAA CC[C@@H](C)c1ccccc1OCCOCCn1ccnc1 6393426 NAACTRCQKUXMRG-OAHLLOKOSA-N 288.391 3.492 0 50 CGAA O=C1CCCc2c(OC[C@H]3CC4CCN3CC4)cccc21 1857684430 NOSJCDZYLZKRKH-CQSZACIVSA-N 285.387 3.069 0 50 CGAA Brc1ccc2nc(Br)ncc2c1 2598955 NAARTNANGRCYIZ-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA in-vitro Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1Cc2ccccc2C1 153093837 TXURUPSTRZGMCB-NSHDSACASA-N 283.375 3.063 0 50 CGAA Cc1ccc(CC(=O)Nc2n[nH]cc2C2CC2)cc1Cl 823474361 ILLJJAJATOSWLP-UHFFFAOYSA-N 289.766 3.430 0 50 CGAA Cc1cc2c(N[C@@H](C)C[S@](C)=O)ccnc2cc1Cl 1875286734 CJGXYBUXLHRQJL-OVWNDWIMSA-N 296.823 3.376 0 50 CGAA Cc1nc2ccc(OC[C@@H]3C[N@@]3Cc3ccccc3)cc2o1 1875378762 JTJLTQZFKSDHPZ-MGPUTAFESA-N 294.354 3.399 0 50 CGAA Cc1cnc2cccc(OC[C@H]3C[N@@]3CC3CC3)c2c1 1875379710 VDSYUAMHGJZCGT-AUUYWEPGSA-N 268.360 3.016 0 50 CGAA Cc1nc(CN2CCCC[C@@H]2c2nccs2)co1 659867044 GZSLECFZQQEBHI-GFCCVEGCSA-N 263.366 3.167 0 50 CGAA COc1cc2c(-c3ccnc4[nH]ccc34)cn(C)c2cn1 2325865019 JPCLFBVARWPVAU-UHFFFAOYSA-N 278.315 3.125 0 50 CGAA c1ccc(-c2csc3ncn4cnnc4c23)cc1 66529 IHYCWHDELTTWEI-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA O=C(Nc1ccc(OC(=O)c2ccco2)cc1)c1ccco1 97735 RPQQSWRWBLHKJP-UHFFFAOYSA-N 297.266 3.344 0 50 CGAA S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1 257965 NHZJPYQLZMECFJ-UHFFFAOYSA-N 291.203 3.022 0 50 CGAA CC(=O)Nc1cccc(Cc2cccc(NC(C)=O)c2)c1 1556473 BJPIMIRSJOHPLC-UHFFFAOYSA-N 282.343 3.194 0 50 CGAA C[C@@H](C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1 1846301 OJGQFYYLKNCIJD-LLVKDONJSA-N 266.300 3.189 0 50 CGAA in-man CCCC[C@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21 2098047 IIRJBJAPFZVAND-AWEZNQCLSA-N 272.392 3.102 0 50 CGAA biogenic O=Cc1ccc(-c2ccccc2Br)nc1 2527561 ZJRHZTQZGNDHSW-UHFFFAOYSA-N 262.106 3.324 0 50 CGAA CCCCCCC(=O)Nc1c(O)[nH]c2ccccc2c1=O 8716782 TWSNQWIBRZVNRU-UHFFFAOYSA-N 288.347 3.143 0 50 CGAA aggregator CCCCSc1nc2ccccc2c2nc(C)nn12 8990724 YLOPPTVAKMLJTK-UHFFFAOYSA-N 272.377 3.478 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCc1cccs1 227219576 HTPWWJPNKGMWPK-UBHSHLNASA-N 279.405 3.008 0 50 CGAA CCCCC[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 118630422 OFCGMVHPBFKSBP-CABCVRRESA-N 286.375 3.388 0 50 CGAA Cc1cc(O)n2nc(-c3cccc(Cl)c3)cc2n1 100573792 AALCLFKWJWRTAT-UHFFFAOYSA-N 259.696 3.064 0 50 CGAA CCc1nnc(CN2C[C@H](c3ccsc3)C[C@H]2C)o1 247922788 OILNIDJAEWZAIL-ZYHUDNBSSA-N 277.393 3.072 0 50 CGAA C[C@H](NC1CCSCC1)c1ccccc1-n1cccn1 65397553 HLOIVHKXRAMFSC-ZDUSSCGKSA-N 287.432 3.419 0 50 CGAA COCC(=O)Nc1ccc(-c2ccc(F)cc2OC)cc1 67935361 JDHXUDFGSASPEF-UHFFFAOYSA-N 289.306 3.086 0 50 CGAA Cc1ccc(-c2nc(C)cnc2C)c(-n2cccn2)c1 67724577 KPFMSKPKTYZZQK-UHFFFAOYSA-N 264.332 3.255 0 50 CGAA CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 252516257 QZQYRPMXSNNKRB-FVXHWKGMSA-N 278.392 3.169 0 50 CGAA O=c1c(-c2cccc(Cl)c2)c[nH]n1-c1ccccc1 3133804 HOWAWNVFEFCJAO-UHFFFAOYSA-N 270.719 3.486 0 50 CGAA COCC1(N(C)Cc2nc(-c3ccccc3)cs2)CC1 216304658 IDMSKHZEYTVLNU-UHFFFAOYSA-N 288.416 3.421 0 50 CGAA CC(C)C[C@H]1C(=O)N(C(C2CCC2)C2CCC2)C(=O)N1C 328595286 QEHNISGHPBUUBA-AWEZNQCLSA-N 292.423 3.264 0 50 CGAA c1ccc(COCCN2CCC3(CCOCC3)CC2)cc1 72140499 SDSMNKYJWCLLHY-UHFFFAOYSA-N 289.419 3.096 0 50 CGAA CCc1ncnc(Nc2cn(-c3ccccc3)nc2C)c1F 358277442 ZWQCOHDDJZNYBJ-UHFFFAOYSA-N 297.337 3.416 0 50 CGAA Cc1cc(Cl)cc(I)c1 71792235 LGHIDHQDIWNMEL-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro CCc1ccc(CN(C)Cc2ccc3c(c2)OCCO3)nc1 215449069 XELXQRKNWJLDAK-UHFFFAOYSA-N 298.386 3.047 0 50 CGAA O=Cc1ccccc1NC(=O)OCc1ccccc1 34316838 JABABUPJKIXZCW-UHFFFAOYSA-N 255.273 3.248 0 50 CGAA COC(=O)[C@@H]1C[C@H](C(C)C)[C@H](Sc2ccccc2)C1=O 43762595 JLLHHAKZATUBLK-NFAWXSAZSA-N 292.400 3.182 0 50 CGAA CCC[C@@H]1CN(Cc2ccc3[nH]ccc3c2)C[C@H]1N(C)C 82125472 ACPVLMVIHADNHK-SJLPKXTDSA-N 285.435 3.330 0 50 CGAA Cn1ccc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc21 95507677 NMQBYPORSYENRO-DOMZBBRYSA-N 268.360 3.193 0 50 CGAA C[C@@H](NC(=O)c1cc(-c2ccccn2)n[nH]1)C1=CCCCC1 97805775 WREJJDJTRKXOBL-GFCCVEGCSA-N 296.374 3.090 0 50 CGAA O=C(c1ccc2sccc2c1)N1CCc2ncccc2C1 92022178 RXUFOPBWHPJCFO-UHFFFAOYSA-N 294.379 3.495 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1c1nc(-c2cccnn2)no1 91434894 FMAZDEOPIYIJHW-CQSZACIVSA-N 276.299 3.098 0 50 CGAA CC1(C)Cc2cc(CNC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)ccc2O1 244716295 LMKQORYGWZMSDM-IVMMDQJWSA-N 297.398 3.229 0 50 CGAA C[C@@H](CCCO)CNC(=O)c1csc2ccccc12 295552947 XVJULVHGPVTGGH-NSHDSACASA-N 277.389 3.040 0 50 CGAA CCc1ccc(C(=O)N[C@@H](c2nccn2C)C(C)C)s1 534667889 YZNCNTKULKOUBT-CYBMUJFWSA-N 291.420 3.171 0 50 CGAA Cc1nc(C)c(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)o1 268071041 LFGTXYMAHXDTIR-CYBMUJFWSA-N 288.322 3.060 0 50 CGAA CC(C)Oc1ccccc1NS(=O)(=O)c1ccccc1 48654310 PJKGMTZLWTYVMZ-UHFFFAOYSA-N 291.372 3.275 0 50 CGAA COc1ccc(-c2ccc([C@H]3C[C@H](N)C3)cc2)c(CO)c1 629741755 AFUOOGFSLORTEL-KOMQPUFPSA-N 283.371 3.059 0 50 CGAA COc1ccc2cc(C(=O)[C@H]3CCCNC3)ccc2c1 67947748 QHMRVCACEBGSQG-HNNXBMFYSA-N 269.344 3.031 0 50 CGAA C[C@H]1C[C@H](Nc2cncc(Br)c2)C[C@@H](C)O1 300761536 LHMQSNXJWBVOED-DOFRTFSJSA-N 285.185 3.212 0 50 CGAA C[C@H](c1cc(F)ccc1F)N(C)Cc1ccoc1C(=O)O 580440850 UITOZGOEIWUKMK-SECBINFHSA-N 295.285 3.449 0 50 CGAA Cc1[nH]cnc1CN1CCC(Cc2ccccc2)CC1 757532 OSOFZFOWRMUVFU-UHFFFAOYSA-N 269.392 3.173 0 50 CGAA COc1ccc(C(=O)c2cc(Cl)ccc2N)cc1 1599314 NRIUXRXDBVAPGT-UHFFFAOYSA-N 261.708 3.162 0 50 CGAA CCc1c(-c2ccccc2)[nH]c(-c2ccccc2O)[n+]1[O-] 389963 HUBPZGHQUQMINS-UHFFFAOYSA-N 280.327 3.250 0 50 CGAA CC(=O)c1cccc(OCCN2C[C@@H](C)C[C@@H](C)C2)c1 4841739 VVYNWWQREPVHQQ-OKILXGFUSA-N 275.392 3.246 0 50 CGAA CC[C@@]12C[C@@H]1CN(C(=O)C1=Cc3ccccc3OC=C1)C2 1772810733 KHIXNUGTHLCJIH-QAPCUYQASA-N 281.355 3.235 0 50 CGAA CSc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1 11947707 BOOPAZVCCLLOFC-CHWSQXEVSA-N 293.388 3.238 0 50 CGAA COc1ccc(Cl)cc1NC(=S)N1CCCC1 13497307 ZVXXVQISVFRZSN-UHFFFAOYSA-N 270.785 3.141 0 50 CGAA O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)C1CC1 14555674 PMZSGWBYHXQQEP-UHFFFAOYSA-N 286.375 3.051 0 50 CGAA Cc1cccc(CS(=O)(=O)NC(C(C)C)C(C)C)c1 16578157 DRMIZYRUCPKZDK-UHFFFAOYSA-N 283.437 3.095 0 50 CGAA CCC12CN3CC(CC)(CN(C1)C3c1cccc(C)c1)C2=O 19321814 SXMNGRYEZACUKM-UHFFFAOYSA-N 298.430 3.000 0 50 CGAA biogenic CC(C)(C)[C@H]1CCCC[C@H]1NC(=O)c1cccnc1 6700350 IOCXPRYYDBDUIC-UONOGXRCSA-N 260.381 3.416 0 50 CGAA CC(C)n1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)n1 265930052 PFLOOYSALPJCSN-INIZCTEOSA-N 297.402 3.169 0 50 CGAA O=C(Nc1ncc(Oc2ccccc2)cn1)[C@@H]1CC12CCC2 1121279911 JIBLXCGJBATVBS-AWEZNQCLSA-N 295.342 3.398 0 50 CGAA COc1cc(N[C@H](C)c2snnc2C)cc(OC)c1C 1875285773 YQGPSGOJJIZXRP-SECBINFHSA-N 293.392 3.345 0 50 CGAA CC1(C)[C@H](C(=O)N[C@H]2C[C@@]23CC3(F)F)[C@H]1c1ccccc1 1875404634 PIOYIPBICZLGCM-RSUWNVLCSA-N 291.341 3.340 0 50 CGAA COCc1csc(CNC[C@@]2(O)CCCC(C)(C)C2)c1 657442318 AWJBYQUCNZDPLA-MRXNPFEDSA-N 297.464 3.315 0 50 CGAA CCN1CCC[C@@H](Nc2cc(C)c3ccccc3n2)C1 312316398 RAEVOXRKVRPQQP-CQSZACIVSA-N 269.392 3.439 0 50 CGAA Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1F 1057095 ZMTGKMFRFQVASW-UHFFFAOYSA-N 293.305 3.469 0 50 CGAA O=c1c2ccccc2nc(-c2ccco2)n1-c1cccnc1 340820 SOIIVKJSLPNOMM-UHFFFAOYSA-N 289.294 3.041 0 50 CGAA CCc1c(C)nc2ccccc2c1SCC(=O)O 366762 RRNQBQDVCKUPRB-UHFFFAOYSA-N 261.346 3.282 0 50 CGAA COC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 388953 MANQLCARCHFMAP-ZETCQYMHSA-N 277.151 3.150 0 50 CGAA c1ccc(C(O[n+]2ccccc2)c2ccccc2)cc1 399134 OUCIRMGCZPAUAT-UHFFFAOYSA-N 262.332 3.192 0 50 CGAA CCC(=O)N(Cc1cccs1)[C@@H]1CCOC(C)(C)C1 520540 TUNOUFLMMTWPIV-GFCCVEGCSA-N 281.421 3.444 0 50 CGAA COc1ccccc1-c1nnc(S)n1-c1ccccc1 550070 QFYMYTCWMJUZSY-UHFFFAOYSA-N 283.356 3.232 0 50 CGAA OC1CCN(C2CCC(c3ccccc3)CC2)CC1 757041 JIQWHZDKMLSVGA-UHFFFAOYSA-N 259.393 3.170 0 50 CGAA Cc1cc(OCc2ccc3c(n2)NCC3)ccc1F 2356141455 BJHLAROOSKCEAR-UHFFFAOYSA-N 258.296 3.076 0 50 CGAA CCCSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2 2472638 DNLAJTXTCJCREQ-VIFPVBQESA-N 288.376 3.191 0 50 CGAA CCN(CC)CCOCCOc1ccc(C)cc1C 2894844 FSSJWRGAURBCPA-UHFFFAOYSA-N 265.397 3.041 0 50 CGAA Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCS4)cc1 101415825 MNHHVLWYQLONEO-UHFFFAOYSA-N 297.383 3.367 0 50 CGAA O=C(COc1ccc2ccccc2c1)n1cc(Cl)cn1 2742494 YTFOPUNUMQSOGR-UHFFFAOYSA-N 286.718 3.409 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1 100656257 MNLVBEJASBVXIB-ATZCPQFDSA-N 281.355 3.005 0 50 CGAA O=C(Nc1cn[nH]c1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2 246107885 BSLYGRRIQOJLKQ-MPGHIAIKSA-N 295.386 3.397 0 50 CGAA CC(C)c1ccc2nc(-c3nccs3)[nH]c(=O)c2c1 225746764 YGMQXXYJNXYYFS-UHFFFAOYSA-N 271.345 3.170 0 50 CGAA Cc1n[nH]c2c1[C@@H](c1ccc(Cl)cc1)SCC(=O)N2 20464217 CPTCAPBNBZFDSA-GFCCVEGCSA-N 293.779 3.146 0 50 CGAA CC/C=C(\C)CN(CCOC)Cc1c(C)nn(CC)c1C 55308015 ACLVYUCCXJRXOU-NTEUORMPSA-N 293.455 3.325 0 50 CGAA C[C@H](c1cccc(-c2ccc(C(=O)O)o2)c1)N(C)C 67818736 LWVWOYFHHLHXTM-SNVBAGLBSA-N 259.305 3.267 0 50 CGAA Cc1cccc(C)c1OC[C@H](C)N1Cc2ncccc2C1=O 65376291 KNVKVTBWMFDGLI-AWEZNQCLSA-N 296.370 3.122 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC[C@@H]2c2ccccn2)no1 65406508 SYLRVVAXUZYACL-MRXNPFEDSA-N 299.374 3.245 0 50 CGAA CCc1cnc([C@H](C)NCCSC(C)C)s1 253393604 SXCIYWWLOXYGQB-JTQLQIEISA-N 258.456 3.498 0 50 CGAA COC[C@@H]1CCN1Cc1cccc(OC2CCCC2)c1 354058043 CLJMBBKEWAUXTJ-HNNXBMFYSA-N 275.392 3.229 0 50 CGAA Cc1cccc(-c2cccc(N3C(=O)C=CC3=O)c2)c1 71781923 PSFOVYMSKQEQFL-UHFFFAOYSA-N 263.296 3.091 0 50 CGAA Fc1ccc(CCn2cnc3c2CCCC3)cc1F 451187874 PNUIAEGANWZPIR-UHFFFAOYSA-N 262.303 3.283 0 50 CGAA CCCn1ccnc1CN(C)Cc1cc(C(C)C)on1 215418235 ZFVBQDFXPXEVKD-UHFFFAOYSA-N 276.384 3.037 0 50 CGAA Fc1ccccc1[C@H]1CCN(c2ncnc3[nH]ccc23)C1 77337542 PWUAMXZHVRMERA-NSHDSACASA-N 282.322 3.091 0 50 CGAA Cc1cc(C(=O)NC2CCC3(CCCCC3)CC2)cnn1 241657614 PXSLSSJHLHSFHI-UHFFFAOYSA-N 287.407 3.408 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](C(C)(C)C)[C@H]1C(=O)O 221035795 QEAUYMGRKFUCBT-QWRGUYRKSA-N 285.384 3.133 0 50 CGAA C[C@@H](c1ccc(-c2cnsn2)cc1)N1CCCC1 426518344 PNPDZBPLTHGWMX-NSHDSACASA-N 259.378 3.362 0 50 CGAA O=C1N[C@H](c2ccc(C(F)(F)F)cc2)C12CCC2 381456856 TWRLJOJPOPIUDB-SNVBAGLBSA-N 255.239 3.047 0 50 CGAA Cc1ccncc1NC(=O)c1ncsc1C(C)C 291810246 QVJLBWQNFQVKDD-UHFFFAOYSA-N 261.350 3.222 0 50 CGAA CCOc1cccc(CN(Cc2cc(C)[nH]n2)C2CC2)c1 142547779 XDJICHINKOEYQK-UHFFFAOYSA-N 285.391 3.281 0 50 CGAA CCOC[C@H]1CCCN1C(=O)c1cc(C)nc2ccccc12 96141059 LARQRHYKMLCZQH-CQSZACIVSA-N 298.386 3.184 0 50 CGAA c1ccc(COCCc2cccc3ccnn23)cc1 91745521 XUIOQOBJQXOAQT-UHFFFAOYSA-N 252.317 3.094 0 50 CGAA COC(=O)c1ccccc1-c1ccc(F)cc1C(=O)OC 97757377 OBTDHIFZTMWUBG-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA Cc1ccc2nc(C(=O)N[C@@H](C)Cc3ccsc3)cn2c1 91289373 LZOVUVCGBBWUPN-LBPRGKRZSA-N 299.399 3.065 0 50 CGAA Cc1ccc(CN(C)c2nccc(-c3cccnc3)n2)o1 96164255 MGMMLQGUKJACMF-UHFFFAOYSA-N 280.331 3.076 0 50 CGAA CC(C)(CCO)Nc1cccc(Br)c1 257355243 ZFARPXCDXFKBRK-UHFFFAOYSA-N 258.159 3.022 0 50 CGAA CSCC(=O)N(C)[C@H](C)c1ccc(Cl)cc1 248082651 DAPDNHOHXLRDDM-SECBINFHSA-N 257.786 3.222 0 50 CGAA COc1ccc(-c2ccccc2C(=O)O)c(-n2cccn2)c1 534644807 PGYQZKLRBCVIER-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA NC(=S)CSc1ncc(C(F)(F)F)cc1Cl 261494847 LWLUDBINFCZACC-UHFFFAOYSA-N 286.731 3.132 0 50 CGAA CCOc1ccc([C@H](C)NC(=O)c2cscn2)cc1F 534662779 WMIOLLPCTRVLSV-VIFPVBQESA-N 294.351 3.172 0 50 CGAA COc1ccc(-c2ncccc2C(=O)O)c2ccc(C)nc12 534590872 IZXBLNKQBIEGLV-UHFFFAOYSA-N 294.310 3.312 0 50 CGAA CN(C)C1(CNC(=O)CCC(F)(F)F)CCCCCC1 361609042 VYUYSEMFHNFQMH-UHFFFAOYSA-N 294.361 3.100 0 50 CGAA CN(CCCC(=O)c1cccnc1)Cc1ccccc1 575443691 ZBARDVZBYZLFSZ-UHFFFAOYSA-N 268.360 3.177 0 50 CGAA CC[C@@H](C)Oc1ccccc1CN(C)CC1(C)COC1 822645474 KTSGNBIARZPEDX-CQSZACIVSA-N 277.408 3.332 0 50 CGAA Cc1cc(C)c(CN[C@H](C)CN2CCCCCC2)cn1 584889866 QSXMMJXSRUQYAA-MRXNPFEDSA-N 275.440 3.053 0 50 CGAA CCc1nsc(N2C[C@H](c3ccccc3)OC[C@H]2C)n1 271316152 JQHYTOXRGWBRCY-DGCLKSJQSA-N 289.404 3.067 0 50 CGAA Oc1ccccc1SCC[C@@H]1CN2CCC1CC2 1875275145 GPDDUQUCXXOLPF-CYBMUJFWSA-N 263.406 3.216 0 50 CGAA Cc1cc(C)n(CCCN(C)[C@H]2CCC(C)(C)C2)n1 1857674217 YERCACATRBKQCY-HNNXBMFYSA-N 263.429 3.401 0 50 CGAA Cc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 96699 IFRAFVGTPWYBBQ-RVDMUPIBSA-N 263.296 3.340 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1cccc(C)c1)CC(=O)N2 612433 KEOBJIRCYQSQQZ-ZDUSSCGKSA-N 297.354 3.486 0 50 CGAA O=C(O)CCc1ccc(-c2ccc(Br)cc2)[nH]1 4819845 PIGZRETXHMCQPR-UHFFFAOYSA-N 294.148 3.461 0 50 CGAA Cc1cc(F)cc(CN2CCC[C@]3(CCC[C@H]3O)C2)c1 1704302952 FNQNCTNPHGZRNZ-IAGOWNOFSA-N 277.383 3.261 0 50 CGAA Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12 5955842 UKYMHVBZOSPIOA-UHFFFAOYSA-N 282.295 3.103 0 50 CGAA biogenic CCOc1ccc(CNC(=O)c2ccccc2OC)cc1 13674376 HVLJSHONNXYALH-UHFFFAOYSA-N 285.343 3.024 0 50 CGAA CN1CCCN(Cc2c(Cl)cccc2Cl)CC1 19633520 CYYNOFPULKEZMR-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA C[C@@H](Sc1cccc2cccc(C(=O)O)c12)C(=O)O 4180864 RFYPCIAIEWNLBG-MRVPVSSYSA-N 276.313 3.103 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1ccc(C)cc1 5510779 UDSDVPYQAGTXJU-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccncc1 2772858 OXWOLPMUIUDCRK-NSHDSACASA-N 270.307 3.202 0 50 CGAA Cc1nn2c(S)c3c(nc2c1-c1ccccc1)CCC3 6167211 GLSSHJZDCRYOMX-UHFFFAOYSA-N 281.384 3.482 0 50 CGAA Cc1cccc(-n2cc(CO)c(-c3ccc(F)cc3)n2)c1 2544985 JBEQSIQSZOOHLN-UHFFFAOYSA-N 282.318 3.479 0 50 CGAA Cc1cc(N2CC[C@H](O)[C@H](C)C2)c2ccc(F)c(F)c2n1 252571339 XVOODFNSDPXNSC-OTYXRUKQSA-N 292.329 3.029 0 50 CGAA Cc1c(C(=O)N(C)[C@@H]2CC2(C)C)c(O)nc2ccccc12 408375281 RSGPQPZFKCGZED-CYBMUJFWSA-N 284.359 3.119 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccc(F)c(F)c1 225452793 PCZFIDRVTUHHKE-CQDKDKBSSA-N 295.329 3.183 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccncc2)nc1 1875307213 XVLUUTVXBPSSDK-CJNGLKHVSA-N 295.386 3.452 0 50 CGAA Cc1cnnc(N2C[C@@H]3[C@@H](C[C@H]3c3ccccc3)C2)c1 894778324 UHRHCISCSOCOOD-HRCADAONSA-N 265.360 3.025 0 50 CGAA OCCCc1nc2ccccc2n1C[C@@H]1CC1(Cl)Cl 12360411 HJALHBGLTXXADK-JTQLQIEISA-N 299.201 3.155 0 50 CGAA COc1ccc(NC(=O)C[C@]23CCC[C@@H]2C3)c(F)c1 2325791540 NCDJIXMLIYJHPF-MEBBXXQBSA-N 263.312 3.353 0 50 CGAA C[C@H]1CC[C@](C)(NC(=O)c2scnc2Cl)C1 2325810425 KTVUJPRUSMMCRE-CPCISQLKSA-N 258.774 3.105 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100558362 IECCRQGEQGKYIK-APYUEPQZSA-N 299.370 3.271 0 50 CGAA CC(=O)c1ccc(OCCn2cnc3ccccc32)cc1 37811 IBUUYWMZAVMCIT-UHFFFAOYSA-N 280.327 3.318 0 50 CGAA O=C(Oc1ccccc1)n1c(=O)oc2ccc(Cl)cc21 54157 FYDGHUOMMFLMLH-UHFFFAOYSA-N 289.674 3.295 0 50 CGAA OCc1c(Cl)c(Cl)c(Cl)c(CO)c1Cl 394851 JYLBVCKNJDTYGB-UHFFFAOYSA-N 275.946 3.285 0 50 CGAA CCOC(=O)c1cccc(NC(=O)Cc2ccc(C)cc2)c1 465656 ILHSYWUODIGWEX-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA Fc1ccc(-c2cnc3cnccn23)c2ncccc12 2356141135 WJWFIBWJMYPIJM-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA COc1ccc(-c2nc(C)c(C)c(C)n2)c(OC)c1OC 2356147923 YSKYXDNDSHVZNV-UHFFFAOYSA-N 288.347 3.095 0 50 CGAA COc1ccccc1NC(=O)c1c(N)sc(C)c1C 2506006 BSFMCBOSOLAQIX-UHFFFAOYSA-N 276.361 3.208 0 50 CGAA Cc1cc(C)n(C(=O)CSCc2ccccc2)n1 2868993 IHYLRPXKYDMJFI-UHFFFAOYSA-N 260.362 3.074 0 50 CGAA Cc1ccc([S@@](=O)N[C@H](C)c2ccccc2)cc1 4566022 KPHMZTBCNBZOCT-ACJLOTCBSA-N 259.374 3.368 0 50 CGAA CC(C)Nc1ccc(N2CCC(CCCO)CC2)cc1 8700992 KNKZDNVPNKHSIT-UHFFFAOYSA-N 276.424 3.496 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)c1ccncc1 55182898 UDFVFGOGEWTXJS-RMKNXTFCSA-N 266.344 3.257 0 50 CGAA COCCCN[C@@H](C)Cc1cccc(C(F)(F)F)c1 23280781 SZNOCWIMVUDHPF-NSHDSACASA-N 275.314 3.263 0 50 CGAA N[C@@H](COc1ccc(-c2ccccc2)cc1)C1CC1 69085075 TYSKJAOBHIAYED-KRWDZBQOSA-N 253.345 3.470 0 50 CGAA CC(=O)N1CCN(CCC2=C(C)CCCC2(C)C)CC1 23280965 MCFXHPJBMJWAQM-UHFFFAOYSA-N 278.440 3.067 0 50 CGAA COc1cccc(F)c1-c1ccc(C(C)(C)C(N)=O)cc1 67723248 UUVLNVYAYNMIGN-UHFFFAOYSA-N 287.334 3.264 0 50 CGAA Cc1ccc(-c2csc(C(N)=O)c2)c(-n2cccn2)c1 67688895 VVSQAUSUYBLKEP-UHFFFAOYSA-N 283.356 3.008 0 50 CGAA OCc1ccccc1-c1cnn(Cc2ccccc2)c1 67740484 WOSDRQLTVILKLG-UHFFFAOYSA-N 264.328 3.091 0 50 CGAA Cc1cnc(N[C@@H](c2ccccn2)C(C)C)nc1N(C)C 65382397 XGFPRCMJNBFRCG-CQSZACIVSA-N 285.395 3.055 0 50 CGAA Cc1ncc(C(=O)N2CCC[C@H]2c2ccccc2C)c(C)n1 65395193 GTKQJFKBNMKEQH-KRWDZBQOSA-N 295.386 3.379 0 50 CGAA O=C(CSc1cccc2cccnc12)N1CCCCC1 191564 AXAMDHZXUIBMTA-UHFFFAOYSA-N 286.400 3.339 0 50 CGAA COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 402848 MKXZASYAUGDDCJ-CGTJXYLNSA-N 271.404 3.383 0 50 CGAA biogenic,world COc1cccc(/C=C(\C(=O)O)c2ccc(O)cc2)c1 2556342 GNUSAQYVYXEFIL-GDNBJRDFSA-N 270.284 3.026 0 50 CGAA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CN(C)C1CC1 229738433 GUCKYZIBEVGEGT-YUELXQCFSA-N 267.413 3.085 0 50 CGAA CCc1ccc(-c2noc(-c3cncs3)n2)cc1 253431161 GLHSMYCTSTXIDI-UHFFFAOYSA-N 257.318 3.423 0 50 CGAA Cc1cccc(C)c1CN1CC[C@@]2(CCCO2)CCC1=O 72165034 ZGZVAKSOLMULHF-GOSISDBHSA-N 287.403 3.365 0 50 CGAA COCCN(C)Cc1nc(-c2ccccc2Cl)oc1C 72435451 BTXTZEQKEVPJHJ-UHFFFAOYSA-N 294.782 3.382 0 50 CGAA CC(=O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12 39628210 MVYPGJMOODJFAZ-UHFFFAOYSA-N 293.322 3.310 0 50 CGAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](CCC2CC2)[C@H]1C(=O)O 221031327 CCTOBRPOSHPLBK-STQMWFEESA-N 297.395 3.277 0 50 CGAA C[C@H]1CCCN1C(=O)Nc1ccc2scnc2c1 175876814 SKAWBKHROLLLIQ-VIFPVBQESA-N 261.350 3.313 0 50 CGAA CCCCN(Cc1ccco1)C(=O)Cc1ccccn1 199431524 VHYASGXERSXGOH-UHFFFAOYSA-N 272.348 3.046 0 50 CGAA CC(C)[C@H]1O[C@H](C(C)C)[P@@](=O)(O)[C@H](C(C)C)O1 239415448 UMLZKTBXNZNRFA-CNDDSTCGSA-N 264.302 3.250 0 50 CGAA CC[C@@]1(CO)CCCN(C(=O)c2ccc(Cl)s2)C1 91289271 AEQZJHABXIEEHM-CYBMUJFWSA-N 287.812 3.026 0 50 CGAA C[C@H]([C@H](O)c1ccccc1)N(C)CCC(=O)c1ccccc1 96026512 ZKLHFLNDKHNOSE-BEFAXECRSA-N 297.398 3.313 0 50 CGAA C[C@@H]1C[C@H](NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)CC(C)(C)C1 239135334 LCADKEWTKZOPFD-XJFOESAGSA-N 295.423 3.208 0 50 CGAA COC(=O)c1ncoc1-c1cccc(Cl)c1Cl 97756876 AUZKSCSIUFPFJC-UHFFFAOYSA-N 272.087 3.435 0 50 CGAA Cc1nc([C@H]2CCCN2Cc2cc3ccccc3o2)n[nH]1 97307630 SGWFCPLAIJMWOZ-CQSZACIVSA-N 282.347 3.196 0 50 CGAA C[C@@H](CCSc1ccc(F)cc1)NCC1(CO)CCC1 584891411 RSODLYQORZTJGX-ZDUSSCGKSA-N 297.439 3.449 0 50 CGAA CCOc1cccc(I)c1OCC 685947582 PNCQBKKTPLNMQN-UHFFFAOYSA-N 292.116 3.089 0 50 CGAA COc1cc(OC)cc(-c2nnc(SC3CCC3)o2)c1 170054500 KTYQJDPGVXOFCM-UHFFFAOYSA-N 292.360 3.398 0 50 CGAA CCO[C@H]1C[C@H](NCc2cccn2C)C12CCCCC2 170015899 KTDGNRSRFIPEHW-HOTGVXAUSA-N 276.424 3.243 0 50 CGAA CC(C)[C@@H](C(=O)O[C@H](C)C1CCCCC1)N1CCCC1=O 170626567 CYYDTCAMZIGLHR-CJNGLKHVSA-N 295.423 3.145 0 50 CGAA CC(C)[C@H](CNC(=O)c1occ2c1CCC2)c1cccnc1 585081781 AKOBTTGUKJSKPE-INIZCTEOSA-N 298.386 3.333 0 50 CGAA Cc1cccc2c1CCN2C[C@@H](O)c1cc(F)ccc1F 746387564 MBHJXMHHXFLTFD-QGZVFWFLSA-N 289.325 3.369 0 50 CGAA Cc1ccccc1OCC(=O)Nc1ccc(F)c(F)c1 562871 SAUCFRMQUANKAQ-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA COc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c(OC)c1 433186 CEKUNWUXBYSWNB-LSDHHAIUSA-N 297.354 3.446 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1 465447 VDAZGSGRWXJBGQ-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA COCCCN[C@H](C)CC(C)(C)c1ccc(C)o1 5031867 GHWUGXLDFNKFED-GFCCVEGCSA-N 253.386 3.270 0 50 CGAA COCCOc1ccc(C(=O)Oc2cccc(C)c2)cc1 12138026 WCXVISUOSBWZFT-UHFFFAOYSA-N 286.327 3.239 0 50 CGAA C[C@@]12CC3CC(C(=O)NC4=NCCS4)(C1)C[C@](C)(C3)C2 13153201 XLVMPERBAHLQIC-ZDELEMRZSA-N 292.448 3.202 0 50 CGAA COc1ccc(Cl)cc1C(=O)N1C[C@@H](C)C[C@@H](C)C1 13425497 QUMLKJMHTWAWLD-PHIMTYICSA-N 281.783 3.467 0 50 CGAA Cc1ccc(COC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)cc1 16577787 PAWQSMOBOGCYPF-XYJFISCASA-N 291.435 3.135 0 50 CGAA COc1cc(OC)cc(C(=O)N2c3ccccc3C[C@@H]2C)c1 998897 IUKIIQSTRNFNQT-LBPRGKRZSA-N 297.354 3.295 0 50 CGAA O=C(O)C[C@@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1 1724385 MGMOTQPFSPLGOV-HOCLYGCPSA-N 284.311 3.113 0 50 CGAA Cc1ccccc1NC(=O)CCN1C[C@@H](C)C[C@@H](C)C1 4724498 XHXLAZLJYDRIJF-OKILXGFUSA-N 274.408 3.302 0 50 CGAA Cc1ccc(O)c(NC(=O)c2cc(-c3ccco3)on2)c1 3908404 BVQVCJQPQKWVAA-UHFFFAOYSA-N 284.271 3.201 0 50 CGAA Cc1cc(C)cc(OCCNC(=O)C2CCCCC2)c1 4870283 JVABBQDQCRPRQP-UHFFFAOYSA-N 275.392 3.379 0 50 CGAA Cn1ccc2cc(-c3nccn3CCCCCO)ccc21 1857731820 PTUJIUKCLPKPBJ-UHFFFAOYSA-N 283.375 3.204 0 50 CGAA CCc1ccc(CNC(=O)Cc2cccc(COC)c2)cc1 252527582 CXUNDZIHKXLUKA-UHFFFAOYSA-N 297.398 3.254 0 50 CGAA Brc1cc2c(N3CCNCC3)cccc2s1 1857783085 NXOQYSMAHZVPSF-UHFFFAOYSA-N 297.221 3.073 0 50 CGAA C[C@H](N[C@@H](CC1CCC1)c1ccccc1)c1cnnn1C 863982495 PDSUKOBMJJSWLS-BBRMVZONSA-N 284.407 3.397 0 50 CGAA CC(C)N1CCC(c2nc(-c3ccc(O)cc3)no2)CC1 1875276411 DQNZKPDRHUDKPX-UHFFFAOYSA-N 287.363 3.030 0 50 CGAA CC1(Nc2cc(O)nc3ncccc23)Cc2ccccc2C1 1875324769 MFEBAJUUQIJMKJ-UHFFFAOYSA-N 291.354 3.305 0 50 CGAA C=CC(=O)N[C@H](c1c[nH]c2cccc(F)c12)C(F)(F)F 1875374929 KAUKNPDMKLYGPW-GFCCVEGCSA-N 286.228 3.213 0 50 CGAA CCc1nccn1CCCN[C@H]1CCCC(C)(C)C1 65420792 XNDLNXFTXZFZGY-AWEZNQCLSA-N 263.429 3.394 0 50 CGAA CC(C)c1nccn1Cc1ccc(-n2cccn2)cc1 71746527 VGFXGWVIEQYOJF-UHFFFAOYSA-N 266.348 3.241 0 50 CGAA CN(C(=O)c1cc(C2CC2)on1)c1ccc2[nH]ccc2c1 2325784561 TYZKZGBUOKDPQZ-UHFFFAOYSA-N 281.315 3.310 0 50 CGAA Nc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 54231 MDBKVHKXISWPFW-UHFFFAOYSA-N 282.677 3.453 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 127861 NAPFMPUJXHVBMU-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA O=C1CS[C@H](c2ccccc2)N1Cc1ccccc1 191479 LIDAKPFOOTZNRQ-MRXNPFEDSA-N 269.369 3.461 0 50 CGAA CCOC(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1 397507 GKRFXIHQSJBJOF-UHFFFAOYSA-N 277.107 3.271 0 50 CGAA O=C(COc1ccccc1)NC12CC3CC(CC(C3)C1)C2 4698958 OZKAFRPZFRYKJQ-UHFFFAOYSA-N 285.387 3.150 0 50 CGAA CCOc1cc(C(=O)O)ccc1OCc1ccccc1 8254601 MTMXDVSRZZAELA-UHFFFAOYSA-N 272.300 3.363 0 50 CGAA c1ccc2c(Cc3nc(C[C@@H]4CCCCO4)no3)c[nH]c2c1 225555319 VLUCXAHSXLRFEX-ZDUSSCGKSA-N 297.358 3.253 0 50 CGAA CCCOc1cccc(C(=O)NCC2(COC)CCC2)c1 225708328 CXPQBSLCPQTIBZ-UHFFFAOYSA-N 291.391 3.022 0 50 CGAA CN1CCN(CCCOc2cccc(C(C)(C)C)c2)CC1 20652868 ZAWMMJUBILHBBP-UHFFFAOYSA-N 290.451 3.000 0 50 CGAA CC(C)n1cnnc1[C@@H]1CCCN(CCc2ccccc2)C1 118859601 VRPDZTNZVPLBDU-QGZVFWFLSA-N 298.434 3.281 0 50 CGAA CCn1cc(-n2cnc(-c3ccccc3)c2)c(C)n1 65397504 HJMSUQPCJQOCGB-UHFFFAOYSA-N 252.321 3.064 0 50 CGAA O=C(O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1 34508871 WYOSTIMAWGMEOL-GFCCVEGCSA-N 263.724 3.400 0 50 CGAA Fc1cccc(-n2cnnc2Cc2c[nH]c3ccccc23)c1 67818742 NIBVCSNJAPXQQZ-UHFFFAOYSA-N 292.317 3.479 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C2CCC2)on1 252517018 YYDOAQDPDZXSKI-MJBXVCDLSA-N 274.364 3.083 0 50 CGAA COCc1cccc(OCc2noc3c2CCCC3)c1 172413329 WEQZWTZBBBYCFH-UHFFFAOYSA-N 273.332 3.279 0 50 CGAA CC[C@@H](C)c1ccc(-n2c(S)nnc2COC)cc1 6394165 UODTYVGSIIOAEL-SNVBAGLBSA-N 277.393 3.216 0 50 CGAA C[C@H](CN1CCC(c2ccnc(N)n2)CC1)c1ccccc1 216256747 WVGKRSWVYALIED-CQSZACIVSA-N 296.418 3.042 0 50 CGAA COc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 32553414 TWNROUUSGRJCJP-UHFFFAOYSA-N 270.119 3.041 0 50 CGAA C[C@H](N[C@H](CO)c1cccc(Cl)c1)c1cccc(O)c1 241465950 NTGYHBLAZIARSF-MEDUHNTESA-N 291.778 3.430 0 50 CGAA Cc1occc1C(=O)N1CC[C@@H](c2ccccc2F)C1 77386764 CJOHKKSMYICOSO-GFCCVEGCSA-N 273.307 3.357 0 50 CGAA O=C(c1cc2ccccn2c1)N1CCCC[C@@H]1c1ncc[nH]1 174406631 RPBPTRIBOMSDLR-OAHLLOKOSA-N 294.358 3.030 0 50 CGAA CC(C)(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221035532 IITXQZRWYQUZCN-QWRGUYRKSA-N 285.384 3.133 0 50 CGAA O=C(NC[C@@H]1CCCOC1)c1cccc(Cl)c1Cl 48659106 FXGPRCJKAIGRJX-VIFPVBQESA-N 288.174 3.150 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2C(=O)O)C1 43463370 KNEBKWUFRVXIRI-LLVKDONJSA-N 291.347 3.109 0 50 CGAA COCC1(CNC(=O)c2ccc(Cl)c(C)c2)CCC1 337177237 JIOFWOYQZGJZDM-UHFFFAOYSA-N 281.783 3.195 0 50 CGAA CC[C@@H](C(=O)NCc1oc2ccccc2c1C)n1cccn1 91319981 MMMJSUYJJCBFEK-AWEZNQCLSA-N 297.358 3.205 0 50 CGAA Cc1cccc(C[n+]2cnn(Cc3ccc(Cl)cc3)c2)c1 230519281 KETUDBNDMGORLX-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA Cc1cccn2c(NC(=O)[C@@H](C)C3CCC3)cnc12 619016213 XXUDVCHUYOQQOM-NSHDSACASA-N 257.337 3.017 0 50 CGAA COc1ccc(-c2ncccc2C(=O)O)c2cccnc12 534669343 HFUBASUVSGCTTE-UHFFFAOYSA-N 280.283 3.004 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc2c(c1)CCC2 584886426 JVCNELXMRJHDFY-JTQLQIEISA-N 283.375 3.006 0 50 CGAA CC[C@H](C)C(=O)Nc1cc(-c2nnc(C)o2)ccc1OC 952988819 PYEQQVDYVMURDK-VIFPVBQESA-N 289.335 3.038 0 50 CGAA Cc1cccc(Cl)c1N1N=C(C[C@@H]2CCCO2)CC1=O 634608470 DISBBAHEGYMLMZ-LBPRGKRZSA-N 292.766 3.310 0 50 CGAA Cc1n[nH]nc1C(=O)N[C@@H]1CCCc2ccc(C(C)C)cc21 189364447 BBKCWOGLHZWVOB-OAHLLOKOSA-N 298.390 3.044 0 50 CGAA CCC1=C(C(=O)Nc2nnc(C(C)(C)C)s2)CCCO1 189886014 HILPPNQNMMDHPI-UHFFFAOYSA-N 295.408 3.249 0 50 CGAA c1cc([C@H]2CCCN(C[C@@H]3CCC4(CCCC4)O3)C2)n[nH]1 682676724 DTCOQFMHFPHCRR-GJZGRUSLSA-N 289.423 3.081 0 50 CGAA CCn1nc(CNC2(CF)CCC2)c2ccccc21 574572017 VDQANMNMELBRDS-UHFFFAOYSA-N 261.344 3.038 0 50 CGAA Fc1nc2ccccc2nc1N1CCC[C@@H]1c1ccon1 1615057664 GMQCXMAKJNSLGZ-CYBMUJFWSA-N 284.294 3.098 0 50 CGAA C[C@@H](c1nc(C2(CF)CC2)no1)c1cccs1 1616041006 ITVZXSJWNCJZPC-MRVPVSSYSA-N 252.314 3.284 0 50 CGAA c1csc(N2CCC3(CC2)OCCc2ccsc23)n1 1336568554 HIZXMEKRLHSQER-UHFFFAOYSA-N 292.429 3.273 0 50 CGAA Cc1nc2cc(-c3cnc4cnccn34)ccc2s1 1875241444 SAUVQGMHQGCHEM-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA Cc1ccc(CN2C[C@H](c3ccccc3C)[C@@H](C(=O)O)C2)o1 216359277 YPMFKOIDVYHRGL-SJORKVTESA-N 299.370 3.197 0 50 CGAA O=C(Nc1ccccc1F)N1CCN(c2ccccc2)CC1 386891 AGMIKIDVYBTVGT-UHFFFAOYSA-N 299.349 3.180 0 50 CGAA Cc1ccc(F)cc1NC(=O)Cc1ccc(F)cc1 13325416 JULBZLMFQUCFDX-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA CC(=O)Oc1cc(Br)cc(Br)c1 16124421 QPXGHGNAEBFULS-UHFFFAOYSA-N 293.942 3.137 0 50 CGAA CCc1nc(CN(CCc2ccccc2)C2CCCC2)n[nH]1 158006797 WFBXGFDQLAFSLX-UHFFFAOYSA-N 298.434 3.354 0 50 CGAA COc1cccc(NC(=O)Nc2ccccc2OC)c1 1640188 GRGXYBFSNHFFGU-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA NNC(c1ccccc1)(c1ccccc1)c1ccccc1 19169981 XUECSRVFRKTFKJ-UHFFFAOYSA-N 274.367 3.442 0 50 CGAA in-vitro COc1ccc2oc(CNCc3ncoc3C)cc2c1 1875284730 JMHZPTZUOSEQAD-UHFFFAOYSA-N 272.304 3.028 0 50 CGAA O=C(O)c1ccc(OC(F)(F)F)c(Br)c1 39951906 FZZJKGGHTKIIIJ-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA in-vitro Cc1nc(CN(C)Cc2ccc3ccccc3n2)co1 67851721 BEXZTDLZCMZXAQ-UHFFFAOYSA-N 267.332 3.163 0 50 CGAA O=c1cc(NNc2ccccc2)c2ccccc2o1 2080385654 VIVCPCZGSGJAEZ-UHFFFAOYSA-N 252.273 3.232 0 50 CGAA COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c(O)c1 5817911 HRJISQBFAHKEFD-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA C[C@@H](C(=O)O[C@@H]1CCC2(COC2)C1)c1cccc(F)c1 2325799533 GAUVFRBQDMGKFW-BXUZGUMPSA-N 278.323 3.042 0 50 CGAA Cc1cccc2nc(-c3c4c(nn3C)CCCC4)n(C)c12 2325870414 WSSZOCOWHJQNBP-UHFFFAOYSA-N 280.375 3.161 0 50 CGAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)NCc1ccco1 41002 KSZPCVGEICQLHI-ONGXEEELSA-N 288.174 3.487 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1ccccc1F 181847 MWGPXJGZIXIWHP-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccccc1F 258971 CPTWKVFYGHTXAX-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2cccc(Cl)c2)n1 295285 ZECQSRHQJFVFON-UHFFFAOYSA-N 276.727 3.391 0 50 CGAA CC(=O)CSc1nc(C)nc2sc3c(c12)CCC3 1465654 BTHZJKWXBYSEBP-UHFFFAOYSA-N 278.402 3.170 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1 7793113 IXPSQZRZCDANIN-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA CN(c1ccccc1)c1nnc(-c2ccccc2)n1C 225687498 LSCDFWAPYFXPNZ-UHFFFAOYSA-N 264.332 3.250 0 50 CGAA O=C(Nc1ccc(Br)cn1)Oc1ccccc1 112668692 PUBVIAHPSLGSFN-UHFFFAOYSA-N 293.120 3.455 0 50 CGAA CCN(Cc1ccc(O)c(Cl)c1)Cc1cnn(CC)c1 55108660 KEGMAMGXIUITQI-UHFFFAOYSA-N 293.798 3.284 0 50 CGAA O=C(Nc1ncc(-c2ccccc2)s1)C1CCOCC1 119302353 APNWDGSIAKYAHP-UHFFFAOYSA-N 288.372 3.175 0 50 CGAA c1ccc2ncc(CN[C@@H]3CCCSC3)cc2c1 310575079 KCFUXCLTHGJOBQ-CQSZACIVSA-N 258.390 3.220 0 50 CGAA O=Cc1cccc(OCc2cnc(Cl)s2)c1 167635 ZPJNAWYNZXASEW-UHFFFAOYSA-N 253.710 3.188 0 50 CGAA O=C1CCCC[C@H]1Oc1ccccc1Br 71772086 ITXAUXOKNCIECF-GFCCVEGCSA-N 269.138 3.340 0 50 CGAA CC(C)c1ccccc1O[C@H](C)C(=O)NCc1cccnc1 30853644 LHFJCKGZYIPSHE-CQSZACIVSA-N 298.386 3.289 0 50 CGAA CC(C)(O)CCc1ccc(C(=O)NC[C@H]2CC2(C)C)cc1 72431469 BFQCQYWTTUTTPB-OAHLLOKOSA-N 289.419 3.166 0 50 CGAA CSCCCNc1cc(C(C)C)nc2ccnn12 72448235 KSQPJILTPNJIAL-UHFFFAOYSA-N 264.398 3.018 0 50 CGAA Cc1csc(C(=O)N2CCC[C@H]2c2cccnc2)c1 335288206 QRQJMVYEXSEISR-ZDUSSCGKSA-N 272.373 3.429 0 50 CGAA C[C@H](CC(=O)N1CC2CC1(C)C2)Cc1cccc(F)c1 606444972 ZGUBARDZLRJLQA-MKQDKFQKSA-N 275.367 3.405 0 50 CGAA Cc1ncc(CN(C)c2ncccc2Cl)s1 176494419 MURQJHCUYZFPET-UHFFFAOYSA-N 253.758 3.136 0 50 CGAA CC(=O)Nc1ccc(-c2nc3ccccc3s2)cn1 136014151 IXDZSSAXDZLWPG-UHFFFAOYSA-N 269.329 3.317 0 50 CGAA C[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCNC1)C1CC1 237621484 NTLVAZRCYZKWSG-NWDGAFQWSA-N 292.810 3.002 0 50 CGAA Cc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1Cl 96150584 ZPXDVLVPBUZFQQ-SNVBAGLBSA-N 264.712 3.202 0 50 CGAA CC(=O)c1c(-c2ccc(CC(C)C)cc2)cnn1C 426412607 AFRXKKXWXWYPBK-UHFFFAOYSA-N 256.349 3.488 0 50 CGAA Cc1nc(C)c(C)c(NCCSc2ccccn2)n1 91933788 BFFYAXCVNMFXST-UHFFFAOYSA-N 274.393 3.001 0 50 CGAA Cc1ccc2nc(C(=O)N3CCC[C@H]3C)ccc2c1 293370725 HNYRGJAAAGVMMM-GFCCVEGCSA-N 254.333 3.168 0 50 CGAA CCc1ccc2occ(C(=O)NCc3nccn3CC)c2c1 295742081 SZCFFYTVKKBJRQ-UHFFFAOYSA-N 297.358 3.142 0 50 CGAA CCOc1ccccc1NC(=O)Nc1ccncc1F 184232875 OBKRORDHHCJOLZ-UHFFFAOYSA-N 275.283 3.263 0 50 CGAA CC[C@@H](NC(=O)CCC(F)(F)F)c1cccc(C)n1 252488225 INWKGINHAYJBIA-SNVBAGLBSA-N 274.286 3.300 0 50 CGAA O=C(NCc1ccccc1)c1cc(F)cc(Cl)c1 261493386 AAYOCORPDSOFEE-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA NCc1cc(Cl)c(OCC(F)F)c(Cl)c1 575442127 KVHWAUZUYDCNDT-UHFFFAOYSA-N 256.079 3.096 0 50 CGAA C[C@H](C(=O)Nc1cccnc1)c1ccc(Cl)cc1 1349523077 SKDBHYQAAXEPLD-JTQLQIEISA-N 260.724 3.477 0 50 CGAA COc1ccccc1NC(=O)NOCc1ccc(F)cc1 170594783 XRYLAKZVZIYQOQ-UHFFFAOYSA-N 290.294 3.088 0 50 CGAA CC(=O)Nc1cccc(CN2CC(C(C)(C)C)C2)c1 639255608 JDJFLGUVVQDLFM-UHFFFAOYSA-N 260.381 3.123 0 50 CGAA OCCC[C@@H]1CCCN(Cc2cc(Cl)ccc2F)C1 216003616 RWRAGRTWSLYURR-LBPRGKRZSA-N 285.790 3.464 0 50 CGAA COc1cccc(-c2c(C(F)(F)F)n[nH]c2C)c1 1506399886 KJHWBLKIDFNKRG-UHFFFAOYSA-N 256.227 3.413 0 50 CGAA Cc1c(F)ccc(-c2cccc(CC(=O)O)c2)c1O 1857718812 UKRSYZUPHJDPTR-UHFFFAOYSA-N 260.264 3.134 0 50 CGAA CCCc1cnc(C)nc1NCC1(N(C)C)CCCC1 1704297717 VNHVKOVIYXDIFA-UHFFFAOYSA-N 276.428 3.024 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 437195 VGAWSFJLSMOBIJ-MDWZMJQESA-N 294.354 3.321 0 50 CGAA Cc1ccc2[nH]c(CN3CCC[C@@H]3C3(O)CC3)c(C)c2c1 1772809454 BDYIMOJDSNRIMR-QGZVFWFLSA-N 284.403 3.274 0 50 CGAA CCCCc1cc(=O)oc2c(C)c(O)c(C(C)=O)cc12 12899373 LNMAZSRWZCSCSY-UHFFFAOYSA-N 274.316 3.352 0 50 CGAA biogenic CCCCn1cc([C@H](CC(=O)O)C(=O)O)c2ccccc21 16489854 BROBDRSQJAMDRG-LBPRGKRZSA-N 289.331 3.084 0 50 CGAA CCn1c(S)nnc1[C@@H](C)Oc1ccc(C)cc1C 17007839 QVXHWHPHCJWRNH-LLVKDONJSA-N 277.393 3.344 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1cc(-c2ccc(F)cc2)on1 3907622 JJIWFEDTCKZPPG-LLVKDONJSA-N 288.322 3.495 0 50 CGAA CCCOc1ccc(CSc2nc(CC)n[nH]2)cc1 6361149 QSNVUBUULSRGRM-UHFFFAOYSA-N 277.393 3.448 0 50 CGAA Fc1ccc([C@H]2C=C(c3ccccc3)N=C3NN=NN32)cc1 1741650 XQMFZSOVHJNQEK-OAHLLOKOSA-N 293.305 3.465 0 50 CGAA Cc1cc(Cl)ccc1-c1nccn1[C@@H]1CCN(C)C1 1857731358 QDXBSSNMJAPDGU-CYBMUJFWSA-N 275.783 3.389 0 50 CGAA Cc1cc(C)cc(O[C@@H](C)c2n[nH]c(=S)n2C)c1 16990520 LJDJGXJZJMRNNA-JTQLQIEISA-N 263.366 3.235 0 50 CGAA in-vitro c1csc(-c2noc(CNC3CCCCC3)n2)c1 16649147 UVWKFACHYHVJCH-UHFFFAOYSA-N 263.366 3.220 0 50 CGAA O=C(O)C(F)(F)c1cccc(Br)c1Cl 1857780393 BWNWVDBNSQVYFS-UHFFFAOYSA-N 285.471 3.279 0 50 CGAA Cc1ccc(O)c(NC(=O)C[C@H]2CCc3ccccc3C2)n1 1139457848 ZFZWLEKWNLEJPP-ZDUSSCGKSA-N 296.370 3.229 0 50 CGAA Cc1sc(C)c(C(=O)N[C@@H](C)c2ccoc2)c1C(=O)O 1875297784 CZVYMZZBLPZQLP-ZETCQYMHSA-N 293.344 3.147 0 50 CGAA CCCc1ccc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)cc1 2325726619 CRHUPECFGWKZRJ-GJZGRUSLSA-N 289.375 3.012 0 50 CGAA CN(C)CCOc1ccccc1-c1cn(C)c2cccnc12 2325789313 JKMZRZNHKSBORJ-UHFFFAOYSA-N 295.386 3.181 0 50 CGAA Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1 81361 WDDPAFLWUPVHBD-UHFFFAOYSA-N 284.388 3.373 0 50 CGAA CSc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 435144 HUKYJQCDNYBMJL-CQSZACIVSA-N 270.357 3.263 0 50 CGAA Cc1ccc(C(C)(C)C)c(OCCOCCN(C)C)c1 2823700 RXYUODBDKDKOQD-UHFFFAOYSA-N 279.424 3.250 0 50 CGAA O=Cc1cc2ccc1CCc1ccc(cc1C(=O)O)CC2 6863572 JJGPGFHUZYWMAF-UHFFFAOYSA-N 280.323 3.081 0 50 CGAA CCC[C@H](C)CN1CCC(Cn2cc(C3CC3)nn2)CC1 55393243 BZRSMFWQYAXXAQ-AWEZNQCLSA-N 290.455 3.304 0 50 CGAA COC(=O)c1cc(Cl)c(C)c(Br)c1 26508416 RJBFECHQHQLAFJ-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA Cc1nnc(S)n1-c1ccc(Cl)c(Cl)c1 6402010 UIPJXJNOTLLGHO-UHFFFAOYSA-N 260.149 3.171 0 50 CGAA Clc1ccc(-n2nc(C3CC3)nc2-c2cccnn2)cc1 65419318 RWFJGURFLDFFLT-UHFFFAOYSA-N 297.749 3.255 0 50 CGAA Fc1cccc([C@H]2CC[C@H](NCC3=CCCOC3)C2)c1 253427513 BZALKFHLWAVZTN-RDJZCZTQSA-N 275.367 3.398 0 50 CGAA CC(C)C[C@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)C1 152987475 AXFLRKAWXJTKFJ-CYBMUJFWSA-N 285.391 3.082 0 50 CGAA Cc1cc(N[C@H](C)c2ccc(O)cc2)n2nc(C)cc2n1 72421095 XGUOMCANTOJPGM-GFCCVEGCSA-N 282.347 3.225 0 50 CGAA COc1cccc(-c2nc3c4ccccc4nc(C)n3n2)c1 241776866 RTERZXLEQLMYAU-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA CCC[C@@H](CCO)CNc1nc(-c2ccccc2)ns1 172808756 MTHPHQRZAWSVQQ-LBPRGKRZSA-N 291.420 3.416 0 50 CGAA CC[C@@]1(C(C)C)C[C@@H]1NC(=O)c1cn(C)nc1C(C)(C)C 457266770 FZDDZFZWIGLNOP-GUYCJALGSA-N 291.439 3.272 0 50 CGAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cccnc2)c(C)n1 335835362 FPDMFUSENYRHNH-INIZCTEOSA-N 296.374 3.462 0 50 CGAA O=C(O)c1cccc(N2CCC[C@@H](c3ccccc3)C2)n1 263436152 VIIKJCXJCDDNPH-CQSZACIVSA-N 282.343 3.164 0 50 CGAA CCN(C)C(=O)c1ccc(-c2c(C)cc(O)cc2C)nc1 426551368 SBWBIADVKLFYKT-UHFFFAOYSA-N 284.359 3.163 0 50 CGAA Cc1ccc(-c2nc(CO)cs2)c2cccnc12 426509336 GXISCDQIUJXOKZ-UHFFFAOYSA-N 256.330 3.159 0 50 CGAA Cc1ccccc1N1NC2(CCCCCC2)NC1=O 334160644 JGQLACOGEUZICM-UHFFFAOYSA-N 259.353 3.080 0 50 CGAA C[C@@H](CCCc1ccccc1)C(=O)N(C)Cc1cnc[nH]1 616927024 YPXYTHVGAGEFSE-AWEZNQCLSA-N 285.391 3.027 0 50 CGAA CCc1nc(-c2cccc([C@H](C)N3CCCC3)c2)nn1C 426370875 YKUQAPGYCXHBJI-ZDUSSCGKSA-N 284.407 3.201 0 50 CGAA CC(C)c1cc(-c2nc(-c3cn4ccccc4n3)no2)no1 95390880 HADCGKHVPVGXKA-UHFFFAOYSA-N 295.302 3.163 0 50 CGAA O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@H]1CC12CC2 97301246 MUGMSQUIOIVUPH-NSHDSACASA-N 287.256 3.261 0 50 CGAA Cn1c(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc2cc(F)ccc21 426621623 KLMDMMKHTHCYTJ-BETUJISGSA-N 298.361 3.356 0 50 CGAA CN(Cc1cnccn1)Cc1ccccc1-c1ccco1 97655569 CHUGBQIQIWLKLH-UHFFFAOYSA-N 279.343 3.369 0 50 CGAA FC(F)(F)C1CCN(c2cc(C3CC3)ncn2)CC1 91934493 UHCFZPYOQMDKBL-UHFFFAOYSA-N 271.286 3.133 0 50 CGAA CN(C)[C@H]1CCCN(Cc2ccc3ccccc3n2)CC1 97657320 XSSBCYUVUJSWMF-KRWDZBQOSA-N 283.419 3.151 0 50 CGAA c1ccc(CN2CCCC[C@@H]2CCNc2ccncn2)cc1 91587244 SIPFNWJLQRVBGH-QGZVFWFLSA-N 296.418 3.333 0 50 CGAA COC(=O)c1cc(-c2ccc(OC)cc2)ccc1F 97757108 YNOILRCHQYEKKD-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CC[C@H](Nc1nc(C)nc2sccc12)c1ccnn1C 95392881 GCVCATFFDTZNBL-NSHDSACASA-N 287.392 3.296 0 50 CGAA COCOC[C@@H](C(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1CC2=O 257358851 WTTSKCGYNKBSAL-KNCOVGOOSA-N 266.381 3.051 0 50 CGAA CC[C@@H](NC(=O)c1cccc2c1CCC2=O)c1cccnc1 534674651 VAOVWLMTTFPPHD-MRXNPFEDSA-N 294.354 3.092 0 50 CGAA Cc1ncccc1-c1nc(C2CC2)nn1CC(F)(F)F 825284202 LUIWTEGUYNZTMB-UHFFFAOYSA-N 282.269 3.088 0 50 CGAA CCC[C@@H]1C=CCN1Cc1cnn(-c2ccccc2OC)c1 822804590 GKBBLLCMQCIDGO-MRXNPFEDSA-N 297.402 3.421 0 50 CGAA COc1ccc(C(C)(C)NC(=O)[C@H]2CC2(C)C)cc1 824654588 RZDGHFXTZMMOSC-CYBMUJFWSA-N 261.365 3.093 0 50 CGAA Cc1ccc(-c2noc(C(F)(F)F)c2C(=O)O)cc1 86014485 OVJHVCIFVNDLDK-UHFFFAOYSA-N 271.194 3.367 0 50 CGAA in-vitro CO[C@H]1CCC[C@@H]1Sc1nnc(-c2ccoc2C)o1 273066944 CPAFUUVVCMPNAZ-QWRGUYRKSA-N 280.349 3.298 0 50 CGAA FC(F)c1cccc(I)c1 88190227 HROHDLSABVNCEZ-UHFFFAOYSA-N 254.017 3.229 0 50 CGAA in-vitro Cc1ocnc1C(=O)N1CCc2c(cccc2C(C)C)C1 189985687 OBQGHYVEPXVRBG-UHFFFAOYSA-N 284.359 3.305 0 50 CGAA O=C1Nc2ccccc2CC[C@@H]1N1CCc2sccc2C1 191900719 CTHBCXDBAWLVQW-HNNXBMFYSA-N 298.411 3.060 0 50 CGAA CCCNc1ccc(CNC(=O)Cc2ccsc2)cc1 193025035 MUQGCKMIDLLYMQ-UHFFFAOYSA-N 288.416 3.429 0 50 CGAA CC(C)c1nnc2n1C[C@@H](NC[C@H](C)c1ccccc1)CC2 194338643 NKAQSTVHNFSUAO-HOCLYGCPSA-N 298.434 3.110 0 50 CGAA Cc1csc2ncnc(N[C@H](C)c3cnn(C)c3C)c12 578223565 GIUAIUGALTWRKR-SECBINFHSA-N 287.392 3.215 0 50 CGAA CCc1cc(CN(C)CCc2nc3ccc(C)cc3[nH]2)on1 1506411029 YTUABZBDWLEVKV-UHFFFAOYSA-N 298.390 3.096 0 50 CGAA Nc1ccc(Br)c2c1C(=O)c1ccccc1-2 309212006 HKGPDOIGAPFZNM-UHFFFAOYSA-N 274.117 3.243 0 50 CGAA Cc1cccc(OCCOc2cccc(C=O)c2)c1 2879217 MBCOSXZBHOOHJU-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]1c1ccccc1 461248 YJFAKJDQBVTXBU-HUUCEWRRSA-N 295.338 3.200 0 50 CGAA O=Cc1ccc(C(F)(F)F)c(Br)c1 34584514 MWYYNBYTVFKXSD-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro Cc1ccccc1CS(=O)(=O)Nc1ccccc1C 16578035 RSJZBPKSZDLBNQ-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA O=C(O)c1ccc(CNCCC2=CCCCC2)cc1 13718511 KIIJRCTWRNMYKY-UHFFFAOYSA-N 259.349 3.365 0 50 CGAA O=C(O)[C@@H](CCc1ccc(F)cc1)C(F)(F)F 16159506 BPFKBGMJHBFEOE-SECBINFHSA-N 250.191 3.021 0 50 CGAA CCC[C@H](C)NC(=O)/C=C/c1ccc(OC)c(OC)c1 2829196 YTNRJHWTHWWEKN-OANVXVOSSA-N 277.364 3.022 0 50 CGAA C/C(=C\c1ccccc1)CN1CCN(c2ccccn2)CC1 6191751 CYBHTOGIDIEHCX-BMRADRMJSA-N 293.414 3.307 0 50 CGAA Cc1cc(C)c(-c2nc(C)nn2Cc2ccccc2)cn1 1857673502 KACJKCLFLAHCFW-UHFFFAOYSA-N 278.359 3.314 0 50 CGAA Cc1cc2c(Nc3ccc(C(=O)O)cc3)ncnc2s1 4384148 JBWSKTQHBMURPX-UHFFFAOYSA-N 285.328 3.442 0 50 CGAA O=C(O)Cc1c(Br)sc2ccccc12 1857783562 YGFYVRGJWOBJDL-UHFFFAOYSA-N 271.135 3.291 0 50 CGAA CC(=O)Nc1cc(F)ccc1-c1ccc(OC(F)F)cn1 1875340095 KTXDIUXOWAAWGQ-UHFFFAOYSA-N 296.248 3.448 0 50 CGAA N=c1cc(-c2cccc([C@]34CCCC[C@H]3C4)c2)nc[nH]1 1875304206 DCJQUUBNIIRRMN-WMLDXEAASA-N 265.360 3.388 0 50 CGAA C/C(=C(/F)C(=O)Nc1cc(O)ccc1F)C1CC1 1775999295 IKOPQNKHDSNBQV-GHXNOFRVSA-N 253.248 3.123 0 50 CGAA Cc1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)cc1 251465271 IPYSCUISSQMNSR-XHSDSOJGSA-N 273.376 3.213 0 50 CGAA c1coc(-c2nnc3sc(-c4cccs4)nn23)c1 528434 VHCIKUFUDBLRGC-UHFFFAOYSA-N 274.330 3.174 0 50 CGAA Cc1ccc(OCC(O)COc2ccc(C)cc2)cc1 1561588 GUKUMDDKDYSDBP-UHFFFAOYSA-N 272.344 3.122 0 50 CGAA biogenic O=C(Nc1ccccc1-c1ccccc1)c1ccc(O)nn1 4387160 YXKMUSZOISAOQN-UHFFFAOYSA-N 291.310 3.102 0 50 CGAA COc1ccccc1NS(=O)(=O)c1ccc(C)cc1C 380196 LGBRKMBCJVKCSQ-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CC1(C)CC(NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 139648 IOCLFIGHHOKNTE-UHFFFAOYSA-N 295.515 3.194 0 50 CGAA O=C(COc1ccc(Cl)cc1Cl)NC1CCCC1 146561 DCGVFYJQFTYODK-UHFFFAOYSA-N 288.174 3.431 0 50 CGAA CC(C)Cc1ccc([C@H](C)C(=O)Nc2ncccn2)cc1 210305 UILDSECUOTXKCT-ZDUSSCGKSA-N 283.375 3.417 0 50 CGAA O=C(Nc1ccccc1F)c1ccc2nccnc2c1 302912 LTQQUIMQHVHGQE-UHFFFAOYSA-N 267.263 3.021 0 50 CGAA CCC(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 303400 HQOQFLNVFRUXKL-UHFFFAOYSA-N 260.289 3.034 0 50 CGAA CCOc1cccc(C(=O)Nc2ccccc2F)c1 342167 ISYJTCGKKLETJU-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA CCCNc1nc(Nc2ccc(C)cc2)nc(OCC)n1 2846928 QIHGWMWTVOMKJV-UHFFFAOYSA-N 287.367 3.144 0 50 CGAA CCN(CC)CCOCCOc1ccc(C)cc1Cl 2896195 DBHFFYMZHBXNQW-UHFFFAOYSA-N 285.815 3.386 0 50 CGAA COC(=O)c1cn(C(=O)c2ccc(F)cc2)c2ccccc12 4699673 JAYRSTAKUBMOLX-UHFFFAOYSA-N 297.285 3.256 0 50 CGAA Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)CC1 9338489 DFMXLTCWNDEORT-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA CCOC1CC2(CCN(Cc3scnc3C3CC3)C2)C1 348866083 FPGFLJJSYJCROC-UHFFFAOYSA-N 292.448 3.412 0 50 CGAA CCOCCC(=O)N(Cc1cccc(OCC)c1)C1CC1 65397174 HQGGQZZSMUIKOT-UHFFFAOYSA-N 291.391 3.003 0 50 CGAA C[C@H]1Cc2c(Br)cc(Cl)cc2C1=O 64038035 CVXGMAVISVVNPH-YFKPBYRVSA-N 259.530 3.477 0 50 CGAA CCc1cc(-c2cccnc2OC)ccc1NC(C)=O 67447357 MWWIBULSTWHEEA-UHFFFAOYSA-N 270.332 3.278 0 50 CGAA Cc1cccc([C@H](C)NS(=O)(=O)c2cccc(F)c2)c1 252508415 XNBUPNAUPOJORH-LBPRGKRZSA-N 293.363 3.174 0 50 CGAA CC(C)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 1459081 PFDUDDVXOXNHCH-KBPBESRZSA-N 295.448 3.477 0 50 CGAA Cc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1 2432494 JAXZGSCJCFIZPA-UHFFFAOYSA-N 271.360 3.333 0 50 CGAA biogenic CO[C@@H]1C[C@@H]2C[C@H](NCCCNc3ccccc3)C[C@@H]2C1 424311951 LOMGCNWQEZROCL-LVYXFOGZSA-N 288.435 3.282 0 50 CGAA COc1ccc(CN2CC[C@H](CO)[C@H]2C)c2ccccc12 425961154 ALLYMBGZNBXLBC-UKRRQHHQSA-N 285.387 3.051 0 50 CGAA Cc1ccc(C(=O)N2CC[C@@H](c3ccccc3F)C2)cc1O 77469917 WDLPVDMZQVVNHH-CQSZACIVSA-N 299.345 3.469 0 50 CGAA COCCOCO[C@H]1CC[C@@]2(C)C(=O)CCC[C@@H]2C1(C)C 71786857 HRPHIDVHAUDRIA-UKPHBRMFSA-N 298.423 3.188 0 50 CGAA CC(C)(C)O[C@@H]1[C@@]23CC=CC[C@@]2(CCC3)CS1(=O)=O 216384195 YSNAMAKVUCEYMR-CFVMTHIKSA-N 284.421 3.063 0 50 CGAA CN1CCC2(CC1)O[C@@H](c1ccccc1)[C@H]1CCCCN12 71771841 XFHQYXRJUICKLQ-SJORKVTESA-N 286.419 3.034 0 50 CGAA CCn1nnc(C)c1CN1CCC[C@@H]1c1cccs1 449008540 QMZMCFSMVHUWSS-GFCCVEGCSA-N 276.409 3.005 0 50 CGAA CC(C)c1nnsc1Cn1sc2ccccc2c1=O 95386868 DBMZFMXTHNXGCS-UHFFFAOYSA-N 291.401 3.086 0 50 CGAA CN(CCCn1cccn1)C(=O)c1ccc2sccc2c1 91391358 XNWMVKCCDPXSOB-UHFFFAOYSA-N 299.399 3.260 0 50 CGAA CC[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccnn1C 252487028 HQPPKQWZZPHPOM-OAHLLOKOSA-N 298.390 3.182 0 50 CGAA COCc1cccc(CNc2cccc3c2OCC[C@@H]3O)c1 184087774 OWFJULMEWAISCP-KRWDZBQOSA-N 299.370 3.261 0 50 CGAA CCNc1ccc(Nc2nc(C(F)(F)F)ns2)cn1 1340111288 OVNBUFXKYSTUQC-UHFFFAOYSA-N 289.286 3.127 0 50 CGAA CC(C)CNC(=O)c1ccccc1NCC[C@@H]1CCCO1 189600184 WEFGBQRFWKCKCZ-AWEZNQCLSA-N 290.407 3.053 0 50 CGAA Cc1c[nH]cc1C(=O)OCC(=O)c1cc(C)c(F)c(C)c1 744848385 BNNBQIPVPSGFNS-UHFFFAOYSA-N 289.306 3.119 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@](O)(C2CC2)C1 668556130 NIROZLSDFXOMGJ-NKAIQICCSA-N 271.404 3.327 0 50 CGAA CC(C)(C)C1CCC(N2CCC[C@@H](CO)C2)CC1 757083 UPGAKBQSTUYKIB-WLYUNCDWSA-N 253.430 3.296 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1 878079 GALZDIDYXWYZAK-UHFFFAOYSA-N 274.345 3.349 0 50 CGAA Cc1c(Cl)cccc1C(=O)N1CCCC[C@@H]1CC(=O)O 219539925 JYKJPKKDHJWXSP-LLVKDONJSA-N 295.766 3.118 0 50 CGAA Cc1noc(NC(=O)C2CCOCC2)c1-c1ccccc1 1529172088 IAHCLCMEHFDSRF-UHFFFAOYSA-N 286.331 3.015 0 50 CGAA COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 13483129 HWBPTCDFIKGROS-UHFFFAOYSA-N 286.356 3.282 0 50 CGAA COc1cccc(NC(=O)c2cc(C)nc3onc(C)c23)c1 14179789 RVYODGFIVMXRTK-UHFFFAOYSA-N 297.314 3.101 0 50 CGAA Cc1ccc2cc(C=O)c(N3CCCCC3)nc2c1 19229930 BIKZXHZCZJFDHC-UHFFFAOYSA-N 254.333 3.346 0 50 CGAA CN(CCc1ccccc1)[C@H]1CCCN(C2CCC2)C1 19743227 JFMHLXYBSXRRKM-SFHVURJKSA-N 272.436 3.178 0 50 CGAA CCCOc1ccc(C(=O)c2ccccc2)c(O)c1 5431555 NNUNDQZDGVWLPX-UHFFFAOYSA-N 256.301 3.412 0 50 CGAA Cc1sc2ccccc2c1C(=O)N1CCc2nocc2C1 1857721950 OAOGGCZCCUYYCQ-UHFFFAOYSA-N 298.367 3.396 0 50 CGAA Cc1oc2ccccc2c1CN[C@@H](C)c1cnc[nH]1 1875285380 LTSZBBUWAZYICW-JTQLQIEISA-N 255.321 3.315 0 50 CGAA Cc1n[nH]cc1CN(C=O)[C@H](C)c1cccc(C2CC2)c1 1875326042 YPKQXHWCITZUBN-CYBMUJFWSA-N 283.375 3.315 0 50 CGAA CN(c1nccs1)C(=O)[C@]1(c2ccccc2)C[C@@H](F)C1 888138695 YMUNPJNNESQJAK-NNUKFRKNSA-N 290.363 3.176 0 50 CGAA Cc1cc(Cl)ccc1OCCN1C[C@@H](C)O[C@H](C)C1 20166827 CSAZFMJHJNPXNA-CHWSQXEVSA-N 283.799 3.136 0 50 CGAA COc1ccc(CCN[C@H]2CC[C@H](C)C2)cc1OC 23280195 JJZJQWLRGRNPLB-JSGCOSHPSA-N 263.381 3.025 0 50 CGAA C[C@@H](C(=O)NC1CCCCC1)n1cnc2ccccc21 30604672 RALFTMMOWHECAB-LBPRGKRZSA-N 271.364 3.046 0 50 CGAA C1=C(CCN[C@@H]2CCOC3(CCOCC3)C2)CCCC1 82099168 PASYKMPXOJSWBX-MRXNPFEDSA-N 279.424 3.195 0 50 CGAA C[C@H]1[C@H](C(=O)O)CCCN1Cc1cc2ccccc2o1 384493587 UYIPNYAGPSGUGT-SMDDNHRTSA-N 273.332 3.118 0 50 CGAA CC1(C)OC(=O)N2CCn3c(cc4ccccc43)[C@@]21C 6659450 IQQNBNVCCFYSEC-MRXNPFEDSA-N 270.332 3.101 0 50 CGAA CC[C@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3 187116 ZWROVZPVASISBO-QGZVFWFLSA-N 298.411 3.240 0 50 CGAA COc1ccc([C@H](O)c2nc3ccccc3s2)cc1 198062 IBZWNCTWDYZBNG-AWEZNQCLSA-N 271.341 3.387 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(C=O)cc2)cc1C 566578 PHTMDUJSSOOVCO-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA COc1ccc(-n2c(S)nnc2-c2cccs2)cc1 621477 RFYLLDLQZITCPB-UHFFFAOYSA-N 289.385 3.293 0 50 CGAA c1ccc(C2(c3cn4ccccc4n3)CCNCC2)cc1 2356155970 PWMDKLDZJZSECK-UHFFFAOYSA-N 277.371 3.004 0 50 CGAA C[C@@H](CNC[C@@H]1CCCO1)COc1ccc(Cl)cc1 4845373 RVHYXQDPSBHFRM-WFASDCNBSA-N 283.799 3.124 0 50 CGAA CCN(Cc1cccc(Cl)c1)C[C@H]1CC2(CC2)C(=O)O1 225468346 MQKZMEYFRFKSJV-CQSZACIVSA-N 293.794 3.258 0 50 CGAA Cc1ccc(-c2nnc(N3CCC[C@@H]3C(C)C)n2C)s1 225686935 JRWLUUKHUNTJQD-GFCCVEGCSA-N 290.436 3.477 0 50 CGAA CCCc1noc(CN2CC[C@@H](c3ccc(F)cc3)C2)n1 23505999 GWUVTYUMWUFTLY-CYBMUJFWSA-N 289.354 3.151 0 50 CGAA CCOc1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 100624402 RMBROLJLMVLWBP-DFBGVHRSSA-N 287.359 3.011 0 50 CGAA CC(C)[C@H]1CN(C)CCN1C[C@@H]1CCc2ccccc2C1 22891826 IWZFGNBWYGKXTE-VQIMIIECSA-N 286.463 3.064 0 50 CGAA CCc1ccccc1N(C)S(=O)(=O)c1ccccc1 28580346 ZFDVXFRXYOIAEO-UHFFFAOYSA-N 275.373 3.074 0 50 CGAA Nc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 20246924 CLSSRJKZGCCBKL-UHFFFAOYSA-N 281.159 3.250 0 50 CGAA CCOC(=O)c1cccnc1-c1cccc(-c2cc[nH]n2)c1 23339955 WXDXIDXWQAYIAA-UHFFFAOYSA-N 293.326 3.315 0 50 CGAA COC(=O)Cc1ccc(OCc2cnc(Cl)s2)cc1 1394680 USMXYGXDXMALEU-UHFFFAOYSA-N 297.763 3.091 0 50 CGAA C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21C 1482125 GVDMJXQHPUYPHP-NMLBUPMWSA-N 294.394 3.333 0 50 CGAA biogenic CCCn1ccnc1CN(C)[C@@H](C)Cc1ncccc1C 215389630 BHZGYFKGOYMZLR-HNNXBMFYSA-N 286.423 3.060 0 50 CGAA Cc1cc2nc(-c3ccccc3)cc(NCC(F)F)n2n1 72477838 AWINJJQYLWTAPP-UHFFFAOYSA-N 288.301 3.382 0 50 CGAA CC(=O)Nc1ccccc1CN1[C@H]2CCC[C@H]1CC2 334474853 LNRYEDNONMMKOI-GJZGRUSLSA-N 258.365 3.162 0 50 CGAA NC(=O)/C=C/c1ccc(F)c(Oc2ccccc2)c1 216863087 OVMQUYHLZIIUGU-VQHVLOKHSA-N 257.264 3.117 0 50 CGAA O=C1CO[C@@H](c2ccccc2)c2cc(Cl)ccc2N1 71771562 HGBOMAYNCDSUSK-HNNXBMFYSA-N 273.719 3.398 0 50 CGAA c1ccc(CCN2CCC(OCc3cccnc3)CC2)cc1 72162547 HLJYTRWRLAFQIV-UHFFFAOYSA-N 296.414 3.305 0 50 CGAA Cc1c(C(=O)NC2CCC3(CC2)CC3)sc2nccn12 335840254 DAAKBMNOQPFCOC-UHFFFAOYSA-N 289.404 3.157 0 50 CGAA C[C@H]1CN(C(=O)c2cc(Cl)cn2C)c2ccccc2O1 264752617 MMBKEPNOJLDMCS-JTQLQIEISA-N 290.750 3.106 0 50 CGAA CCC[C@@H]1C[C@H]1C(=O)NCc1oc(C(C)C)nc1C 615149593 ABNZVCJKWMBFES-VXGBXAGGSA-N 264.369 3.159 0 50 CGAA CC(C)N(C(=O)c1ccccc1-c1ccnn1C)C(C)C 426401538 CBKXPKPDQTWEEM-UHFFFAOYSA-N 285.391 3.346 0 50 CGAA COc1ccc(-c2nc(C(C)=O)c(C)s2)cc1O 384188999 YOYCDTMYGLVIME-UHFFFAOYSA-N 263.318 3.035 0 50 CGAA COc1cc2nc(CCC(C)(C)C)nc(N)c2cc1OC 91380728 XNITXYHQNJSANZ-UHFFFAOYSA-N 289.379 3.208 0 50 CGAA CCCc1nc(C(=O)N(C)[C@H](C)c2cncs2)cs1 91364804 CRTUAZHCLYWABU-SECBINFHSA-N 295.433 3.385 0 50 CGAA C[C@]12CC[C@H]3[C@@H](CC[C@]45C[C@@H]4CC[C@@]35O)[C@@H]1CCC2=O 257358379 TWQQTVDFHGPZGH-ZUECBGLPSA-N 274.404 3.323 0 50 CGAA CC(C)COc1cc(O)cc(OC(F)(F)F)c1 261494297 UMFBLVTWEFSMBZ-UHFFFAOYSA-N 250.216 3.326 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)c1ncoc1C 299766340 NLNVEMMXFJZFAK-XYOKQWHBSA-N 262.353 3.406 0 50 CGAA Cc1nccn1C[C@H]1CCCN(CC2=CCCCC2)C1 670439147 CCPHDFAAJJIRMN-KRWDZBQOSA-N 273.424 3.404 0 50 CGAA Cc1ccc([C@@H](NC2CCNCC2)c2cccnc2)cc1C 952989320 PXMNIMSVCMRUQZ-LJQANCHMSA-N 295.430 3.129 0 50 CGAA CCc1cc(CCCOc2cccc3c2CCC3=O)on1 408525343 XLTPUDAYJXNFLF-UHFFFAOYSA-N 285.343 3.378 0 50 CGAA Cc1cncc(NCc2cc(-c3ccccc3)on2)n1 170604186 QKDRBIOJRCYRGH-UHFFFAOYSA-N 266.304 3.052 0 50 CGAA Cc1ncncc1[C@H](C)NCC1([C@H]2CCCCO2)CCC1 631732706 ODJRAZZHADTYIV-XJKSGUPXSA-N 289.423 3.175 0 50 CGAA Cc1ncc(C(=O)N2C[C@H](C(C)C)c3ccccc32)n1C 585129399 ILQRGOHDTVJXEZ-CQSZACIVSA-N 283.375 3.129 0 50 CGAA CC1(C2=NN(c3cccc(Cl)c3F)C(=O)C2)CC1 634595019 NZRKWCMDZIRSSG-UHFFFAOYSA-N 266.703 3.372 0 50 CGAA c1ccc([C@H]2C[C@H](Nc3ncnc4[nH]ccc34)C2)cc1 565664209 CKJVXLIFZJHKMM-JOCQHMNTSA-N 264.332 3.316 0 50 CGAA C[C@@H](CN(C)CCc1ccccn1)c1ccccc1 183100 JMUPJFPFAHYZEU-HNNXBMFYSA-N 254.377 3.360 0 50 CGAA C[C@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1 64236 FCDPAVJDNBSFRI-FROQITRMSA-N 295.338 3.306 0 50 CGAA biogenic CC[C@@H](OC)c1nnc2n1CC1(CCCCCC1)C2 1800415994 DQZJMNPWXVSDTI-GFCCVEGCSA-N 263.385 3.272 0 50 CGAA C[C@H](N)c1ccc(-c2csc(CN)c2)cc1F 1263625902 BISOMPPMAVCQIT-QMMMGPOBSA-N 250.342 3.033 0 50 CGAA Cc1ccc(OCc2nc(-c3cccnc3)no2)cc1 459680 TXVXPKIGFBZELC-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA C[C@H](NC(=O)c1cccc2ccccc12)[C@H]1CCCO1 12383338 PJGZDTXCQUXJRP-BLLLJJGKSA-N 269.344 3.137 0 50 CGAA CN(Cc1cccnc1)Cc1cc(-c2ccccc2F)n[nH]1 19228366 VWDBBULHIKAQRV-UHFFFAOYSA-N 296.349 3.243 0 50 CGAA Fc1ccc([C@H]2CCN2Cc2cccc3ccnn23)cc1 1857677203 RPJQYWOCZGZLSY-QGZVFWFLSA-N 281.334 3.420 0 50 CGAA CCOc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1 15017172 RFORNQXGROOKTO-HNNXBMFYSA-N 267.328 3.364 0 50 CGAA CC(C)c1cc(NC(=O)NC(C)(C)c2nccs2)no1 266390835 MVIRNXYJMRFCHP-UHFFFAOYSA-N 294.380 3.311 0 50 CGAA Cc1n[nH]cc1CN[C@@H]1CCCCc2ccccc2C1 872049823 VECYZMWSYHKPGB-QGZVFWFLSA-N 269.392 3.145 0 50 CGAA C=CC(=O)Nc1cccc(C)c1C(=O)c1ccccc1 1775997471 KIKQQUYUZBKLCC-UHFFFAOYSA-N 265.312 3.351 0 50 CGAA c1ccc(N2CCC(N[C@@H]3CCC[C@H]4C[C@H]43)CC2)cc1 330033242 YEXWCDDALPUXBM-BMGDILEWSA-N 270.420 3.434 0 50 CGAA COc1cc(OC)cc(-c2nc(-c3cccs3)no2)c1 4686679 KNDWWUFSFAEPFH-UHFFFAOYSA-N 288.328 3.482 0 50 CGAA Cc1cnnc(-c2ccc(-c3cc[nH]n3)cc2)c1C 2100556962 WCGGZDYPGRIZRP-UHFFFAOYSA-N 250.305 3.151 0 50 CGAA Cc1cc(F)c2c(c1)N[C@@H](C(=O)NCC1(C)CC(C)C1)C2 2325863579 OVHRXNLDDDCAAK-GMQFJONSSA-N 290.382 3.023 0 50 CGAA CC1(C)Cc2ccccc2-c2nnc(-c3ccncc3)n21 184156 FDRKAANLIBKCEN-UHFFFAOYSA-N 276.343 3.298 0 50 CGAA CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O 188461 ATBIVZVSVDEFCL-UHFFFAOYSA-N 289.356 3.235 0 50 CGAA OC[C@@H]1CCCCN1Cc1cccc(Cl)c1Cl 209453 YDJQNSNDORMCKB-NSHDSACASA-N 274.191 3.340 0 50 CGAA Cc1cc(=O)oc2cc(OC(=O)Cc3ccccc3)ccc12 277753 YKSVDLVFMGOMAD-UHFFFAOYSA-N 294.306 3.250 0 50 CGAA biogenic C[C@@H](CN1CCCCC1)OC(=O)CCc1ccccc1 380416 ZGFIYFUXTFLERB-HNNXBMFYSA-N 275.392 3.037 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)COc2ccccc2)cc1 444433 QCMXGHZJRMDAPN-UHFFFAOYSA-N 298.342 3.053 0 50 CGAA Cc1sc(NC(=O)[C@@H]2CCCO2)nc1-c1ccccc1 474025 RCDLRZIARPYOSE-LBPRGKRZSA-N 288.372 3.236 0 50 CGAA C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCCO1 1054285 CSUWUMSISIOPCT-IUODEOHRSA-N 275.392 3.281 0 50 CGAA Cn1nccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 6742373 ZFMTWCBTHACORV-UHFFFAOYSA-N 293.326 3.465 0 50 CGAA COc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1 8346186 VOJBUAVNRBKOMS-UHFFFAOYSA-N 278.377 3.279 0 50 CGAA O=C1Nc2ccccc2/C1=C/NCCc1cccc(Cl)c1 9057678 SRKRUHJWJVNMEL-PTNGSMBKSA-N 298.773 3.465 0 50 CGAA COc1ccccc1NC(=O)c1ccc(F)c(F)c1 9549343 VWXPHYAVIKBUEP-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA O=C(O)CCC1CCN(C/C=C/c2ccccc2)CC1 50926019 ANEAESZTMOVXHX-QPJJXVBHSA-N 273.376 3.277 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101991429 ONKJVHGWWXNLEC-XYJRDEOASA-N 276.380 3.100 0 50 CGAA CC(C)n1cc([C@H](C)N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)cn1 248714604 KHBKKIATPQCVTG-LCGIIJARSA-N 289.423 3.072 0 50 CGAA CCCc1cc2[nH]c(-c3ccc(CC)s3)cc(=O)n2n1 23340005 YHLDMHMQCXBMJE-UHFFFAOYSA-N 287.388 3.266 0 50 CGAA CCN(CC1CC1)c1nc(-c2cccnc2)nc2c1CCC2 361612042 VLYGMXDTYPBIGT-UHFFFAOYSA-N 294.402 3.264 0 50 CGAA Cc1ncc(-c2ccc([C@H](C)N(C)C)cc2)nc1C 215315113 CRYGAYYMUJHIAZ-ZDUSSCGKSA-N 255.365 3.383 0 50 CGAA C[C@@H](c1ccccc1)c1nccn1-c1cncc(C(=O)O)c1 77358509 GOXQMYVPDMPSHN-LBPRGKRZSA-N 293.326 3.117 0 50 CGAA Cc1ccccc1OC1CCN(Cc2cccnc2)CC1 72422030 LIUXJUZOXASSOV-UHFFFAOYSA-N 282.387 3.433 0 50 CGAA C[C@H]1CCCCN1c1cccc(Br)n1 44116838 SBBGTNZNCKWKLN-VIFPVBQESA-N 255.159 3.223 0 50 CGAA COc1cc(-c2cnc(N)c(Cl)c2)cc(OC)c1OC 426652804 DGKBZNKTDGXSMT-UHFFFAOYSA-N 294.738 3.010 0 50 CGAA C[C@@H](c1ccc(-c2cnn(CCO)c2)cc1)N1CCCCC1 426471285 AQYCKNOSFVTSAE-HNNXBMFYSA-N 299.418 3.089 0 50 CGAA CCSCCNC(=O)c1ccc([C@@H]2CCCO2)s1 91434251 BVENUTNXVCLLIG-JTQLQIEISA-N 285.434 3.083 0 50 CGAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1 230047672 KTQBFBSUNUMGLO-LUYZLQTOSA-N 299.370 3.318 0 50 CGAA CC(=O)c1c(-c2cccc(OC(C)C)c2)cnn1C 426419626 AJOCKPRANRWCCC-UHFFFAOYSA-N 258.321 3.077 0 50 CGAA CCO[C@H](CC)CNC(=O)Nc1ccc(C)cc1F 96150374 XLXBPHHHYMHWCH-LLVKDONJSA-N 268.332 3.071 0 50 CGAA C[C@@H](Nc1nc(CO)nc2ccccc12)c1ccsc1 95361496 MSXIBTLXYQTYAN-SNVBAGLBSA-N 285.372 3.357 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)Cc1coc(C(C)C)n1 97713452 NWHIJYXMVWLMDK-UHFFFAOYSA-N 290.411 3.203 0 50 CGAA Cc1oc(C(C)C)cc1-c1nc([C@H]2CCOC2)no1 96153033 KANXHLXRMNNJHP-JTQLQIEISA-N 262.309 3.265 0 50 CGAA Cc1csc2nc(COc3ccc(F)cc3)[nH]c(=O)c12 180970120 ZNSJOWRKYKXSHH-UHFFFAOYSA-N 290.319 3.011 0 50 CGAA Cc1cnc(NC(=O)CCCCCn2cccc2)s1 604419291 KPALKRWUFPMVDQ-UHFFFAOYSA-N 277.393 3.452 0 50 CGAA C[C@H](NC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32)c1ccccc1 254872468 PJOPIJOXMNLNTF-RFUJCOMKSA-N 277.367 3.408 0 50 CGAA O=C(O)c1sc2ccc([N+](=O)[O-])cc2c1Cl 396297359 HSUCFZSXDZWUKU-UHFFFAOYSA-N 257.654 3.161 0 50 CGAA C=CC(=O)Nc1cnn(-c2ccccc2C)c1C(F)F 1335299833 KWDRLUSIBBQLRB-UHFFFAOYSA-N 277.274 3.243 0 50 CGAA c1ccc(CCCN2CC[C@@H](n3cc(C4CC4)nn3)C2)cc1 585133683 QNVMBEHWXYFLMX-QGZVFWFLSA-N 296.418 3.035 0 50 CGAA COc1ccc(-c2nnc(N3CCCCCC3)o2)cc1 641249293 IEJXNZWMWDRQMF-UHFFFAOYSA-N 273.336 3.126 0 50 CGAA CCC[C@]1(COC)CCCN1C(=O)Nc1ncccc1C 194821800 IXHZYDQCNGRJRV-MRXNPFEDSA-N 291.395 3.203 0 50 CGAA CSC1(CNC(=O)NCc2ccc(Cl)s2)CC1 194902795 ZVOZUMKCRWFMLW-UHFFFAOYSA-N 290.841 3.096 0 50 CGAA C[C@@H]1CCc2ccccc2[C@@H]1NC(=O)C[C@@H](C)n1ccnc1 567902734 XWPKMDFSDHKYKD-HBUWYVDXSA-N 297.402 3.274 0 50 CGAA O=C(NC1CCCCC1)c1cc(-c2ccccc2)on1 815034 WWKIRQBDBNKDSK-UHFFFAOYSA-N 270.332 3.404 0 50 CGAA CCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 302300 GEIUUSFCCIPYPZ-JLHYYAGUSA-N 281.355 3.415 0 50 CGAA Cc1cccc(Cc2nnc(NC(=O)C3(C)CC3)s2)c1 1529112498 MBDIQFYGVWPHMO-UHFFFAOYSA-N 287.388 3.176 0 50 CGAA O=C(O)Cc1cccc(OCc2ccc(F)cc2)c1 12359880 CELQIKDLMWUHKP-UHFFFAOYSA-N 260.264 3.032 0 50 CGAA in-vitro CC[C@@]1(O)CCC[C@@H]2CN(c3ncc(Cl)cc3F)C[C@@H]21 1704307473 GTOIUESVEBTADO-IFUGULHKSA-N 298.789 3.252 0 50 CGAA Cc1cc(OC[C@@H](O)CNC(C)(C)C)cc(C)c1Cl 5052088 LXMZZZVPZWEFEV-LBPRGKRZSA-N 285.815 3.085 0 50 CGAA Cc1cc(NC(=O)C(C)(C)C)ccc1N1CCCC1=O 5440047 OAPIIEYGAFEHCX-UHFFFAOYSA-N 274.364 3.106 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3 12380564 SGMAPVJMDZMDCD-XKMJEZSVSA-N 299.414 3.395 0 50 CGAA CC[C@@]1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21 17194830 ODCHTCODQLEAGG-HNNXBMFYSA-N 272.373 3.323 0 50 CGAA Cc1ccc(C)c2c(N)c3c(nc12)N(C)CCCC3 17945467 IDCHNVZUCZSGMJ-UHFFFAOYSA-N 255.365 3.206 0 50 CGAA Cc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1 19781725 JGIMZNHVQBXNFH-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA COc1ccc(CNc2ccc(Br)cn2)cc1 19802616 KADHEDDBYDZCJK-UHFFFAOYSA-N 293.164 3.465 0 50 CGAA Cc1cccc(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C1=O 165575950 ATJANIVCESAREL-UYAYXHRUSA-N 281.355 3.005 0 50 CGAA O=C(O)Cc1cccc(-c2ccc(O)c(Cl)c2)c1 1857721041 WWNOIIMMINXDGI-UHFFFAOYSA-N 262.692 3.340 0 50 CGAA C[C@H]1CCCCN1CCNC(=O)c1coc2ccccc12 113148878 SFTATAGLDJOPKS-ZDUSSCGKSA-N 286.375 3.037 0 50 CGAA C[C@H]1CCC[C@@H](C)[C@@H]1NCC(=O)Nc1ccc(F)cc1F 240321573 FALNEBSWWCHARB-CDMJZVDBSA-N 296.361 3.318 0 50 CGAA COC(=O)C(C)(C)[C@H](N[C@@H]1CCSC1)c1ccccc1 952884373 ZJAZPCMCWWSXRU-ZIAGYGMSSA-N 293.432 3.022 0 50 CGAA Cc1nccnc1[C@@H](C)Oc1ccc2c(c1F)CCC2=O 1875281275 ZHCOFCGGKRTOKY-SNVBAGLBSA-N 286.306 3.193 0 50 CGAA C[C@@H](CO)n1cnc(-c2ccccc2)c1[C@@H]1CC12CC2 1875269320 WPNLNZKMPVMUSI-JSGCOSHPSA-N 268.360 3.371 0 50 CGAA CN(Cc1ccc(OC(F)(F)F)cc1)CC1(C)COC1 345945564 ZOWQIZKDMSHXIQ-UHFFFAOYSA-N 289.297 3.054 0 50 CGAA CCc1cc(-c2c[nH]nc2C2CC2)cn2cc(C)nc12 2325799673 OPNHTXYKQJKKBT-UHFFFAOYSA-N 266.348 3.473 0 50 CGAA CSC1(CNC2=NC[C@@H]3CC[C@H](C)CN23)CCCCC1 2325864647 UUSGQILODYALIU-KBPBESRZSA-N 295.496 3.112 0 50 CGAA COc1cc2ccccc2cc1C(=O)NCc1cccnc1 29048 TYSDEEXYHBLXDD-UHFFFAOYSA-N 292.338 3.173 0 50 CGAA CCN(Cc1ccccc1)C(=O)c1ccc(OC)cc1 29237 ZEYBOROCVUQVSX-UHFFFAOYSA-N 269.344 3.358 0 50 CGAA Cc1ccc(CSCC(=O)N2CCCCC2)cc1 262687 DJHQDEYOSLJOLU-UHFFFAOYSA-N 263.406 3.241 0 50 CGAA Cc1cccc(-c2cccc(C)c2C(=O)O)c1C(=O)O 393331 PHKLLFUEVATMSI-UHFFFAOYSA-N 270.284 3.367 0 50 CGAA O=C(NCCc1ccc(F)cc1)Nc1ccc(F)cc1F 455350 IEXOPXQTHBMPMT-UHFFFAOYSA-N 294.276 3.468 0 50 CGAA Cc1ccccc1CNC(=O)CSc1ccccc1 618799 NSWHCXWQHDLPST-UHFFFAOYSA-N 271.385 3.404 0 50 CGAA CCCCOc1ccc(-c2nnc(S)n2CC)cc1 2536716 XPEUMDNDAMUZQP-UHFFFAOYSA-N 277.393 3.433 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)c1cccc(OC)c1 2738156 DXYQHXNOIWTKMC-SNVBAGLBSA-N 288.347 3.045 0 50 CGAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC)c1 3296241 VAMGESIAWYIDRY-UHFFFAOYSA-N 268.744 3.427 0 50 CGAA COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4118151 ZCXFISMVVPTCRO-UHFFFAOYSA-N 296.301 3.465 0 50 CGAA COc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1 4136718 ASIYJRSMNDEZLP-UHFFFAOYSA-N 283.356 3.359 0 50 CGAA Cc1occc1-c1nc(Cc2cccc(F)c2)no1 225587973 XFQMRFYEDLEWSP-UHFFFAOYSA-N 258.252 3.368 0 50 CGAA Cc1ccc(SCCCCN2CCN(C)CC2)cc1 20653499 WUZHHRYVGDZNPZ-UHFFFAOYSA-N 278.465 3.115 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccccc2)C1 117050176 OCZCCXARUXEYGO-CYBMUJFWSA-N 263.337 3.075 0 50 CGAA CN(CCn1ccc2ccccc21)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 67712954 IDOUDUVHSPEDQL-HYVNUMGLSA-N 294.398 3.312 0 50 CGAA C[C@]12CCOC[C@H]1[C@@H]2C(=O)Nc1cccc2ccccc12 22204592 SYTLBLADPXANHR-LESCRADOSA-N 281.355 3.451 0 50 CGAA Cc1ccsc1CN(Cc1ccc(CO)o1)C1CC1 65423948 USMIOIKCEYNRGC-UHFFFAOYSA-N 277.389 3.306 0 50 CGAA COc1ccc(-n2nc(C(C)C)nc2COC(C)C)cc1 65403414 GRKBNAZWQHURAV-UHFFFAOYSA-N 289.379 3.324 0 50 CGAA COC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1 95097 UECIMIWFQGMUSA-UHFFFAOYSA-N 286.356 3.490 0 50 CGAA COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1 896698 PNVNVHUZROJLTJ-INIZCTEOSA-N 277.408 3.036 0 50 CGAA biogenic,fda C[C@@H]1CC[C@@H](COC(=O)CN2CCCCC2)[C@H](C)C1 4094083 FLJUKBIGDILGBI-KFWWJZLASA-N 267.413 3.088 0 50 CGAA COC(=O)[C@@H]1CCN(c2ccccc2)[C@@H]1c1ccccc1 216417975 VOZSSGGBPFOQNU-IAGOWNOFSA-N 281.355 3.427 0 50 CGAA COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C 76004364 NVYYVIVFAOUJIV-UHFFFAOYSA-N 286.253 3.423 0 50 CGAA O=C(NC[C@H]1C[C@H]1C1CCCCC1)c1cc(C2CC2)on1 241371338 MMTMBVLDLNZPGK-KGLIPLIRSA-N 288.391 3.498 0 50 CGAA Cc1ccc(-c2noc(C3(c4ccc(F)cc4)CC3)n2)nn1 82121201 DRRBBSXXHHEHIT-UHFFFAOYSA-N 296.305 3.054 0 50 CGAA COC(=O)[C@H]1C[C@H](C(C)C)[C@@H](Sc2ccccc2)C1=O 43762592 JLLHHAKZATUBLK-VNHYZAJKSA-N 292.400 3.182 0 50 CGAA C[C@H](Nc1nc(CO)nc2ccccc12)c1ccsc1 95361495 MSXIBTLXYQTYAN-JTQLQIEISA-N 285.372 3.357 0 50 CGAA CCN1CCC[C@H]1CNCc1c(OC)ccc2ccccc12 95404881 TUXWFUHJQUWAQX-INIZCTEOSA-N 298.430 3.422 0 50 CGAA COc1cccnc1NC(=O)C[C@@H]1C[C@H]1c1ccccc1 239869323 CYGDXMBEIRLTRG-KBPBESRZSA-N 282.343 3.223 0 50 CGAA CC(=O)N1C[C@H]2c3ccccc3CCN2[C@H]1c1ccccc1 247908707 CXYABMLZUZJIQY-RBUKOAKNSA-N 292.382 3.147 0 50 CGAA biogenic,in-vitro CSC(=S)O[C@H]1C[C@H]2CC(=O)[C@H]1CC2(C)C 257356642 JMEPAOSAHQYLSW-MRTMQBJTSA-N 258.408 3.045 0 50 CGAA CC[C@@H]1C[C@H](C(=O)N(C)[C@@H](C)c2cccc(O)c2)CCO1 182611696 IDWALWANZRVWBU-JGGQBBKZSA-N 291.391 3.117 0 50 CGAA CCn1nc(CN[C@H](C)CC(C)(C)OC)c2ccccc21 274380830 AICFDUGYQFYWML-CYBMUJFWSA-N 289.423 3.349 0 50 CGAA Cc1nc(C(F)(F)F)ccc1NC(=O)Nc1cccnc1 575442393 IPYZJOQBFXDNGW-UHFFFAOYSA-N 296.252 3.448 0 50 CGAA CO[C@@H](c1ccccc1)c1nc(C)nn1C(C)(C)C 824504164 LSTCMAJXQJTQRB-ZDUSSCGKSA-N 259.353 3.077 0 50 CGAA Cc1cc(-c2noc([C@H]3CCn4ccnc4C3)n2)ccc1F 193179150 CWQUWVXWNXBZQP-LBPRGKRZSA-N 298.321 3.111 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1 29312 ZVCOVVQEHPKTCS-UHFFFAOYSA-N 266.222 3.353 0 50 CGAA COc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1 354019 OFCMLEMGINGJGF-GDNBJRDFSA-N 297.285 3.179 0 50 CGAA C=Cc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)nc1 1529167305 JEJUEDGJUYDUNN-JKSUJKDBSA-N 271.408 3.401 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccc(OC)cc2)cc1 432420 SZONJZONAPJPLE-KPKJPENVSA-N 297.354 3.033 0 50 CGAA C=CC(=O)N1CC[C@](C)(c2ccc(C(F)(F)F)cc2)C1 1875366767 TYHGNASUJUWITG-AWEZNQCLSA-N 283.293 3.381 0 50 CGAA C[C@@H](NC(=O)c1cc2c(s1)CCCCC2)c1cn[nH]c1 229967425 JESRQZXEUUMEFP-SNVBAGLBSA-N 289.404 3.231 0 50 CGAA CSCC(=O)N1CCC[C@H](CCc2ccccc2F)C1 14963055 JUYHVPURXDHFPE-CYBMUJFWSA-N 295.423 3.360 0 50 CGAA C[C@@H]1CNCC[C@H]1n1ccnc1-c1ccc2ncccc2c1 1857682905 QLWWUCIPBMAYCI-CXAGYDPISA-N 292.386 3.269 0 50 CGAA O=Cc1cc(Br)cc(C(F)(F)F)c1 15442972 PCRLZGCXLNNMFL-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro C[C@@]1(C(=O)O)CCN(Cc2cccc(-c3ccncc3)c2)C1 1875270550 VJEFLRHLERVDII-GOSISDBHSA-N 296.370 3.045 0 50 CGAA O=C(O)c1ccc(C(F)(F)CC(F)(F)F)cc1 1775955975 DKTQGBUZHICKCN-UHFFFAOYSA-N 254.154 3.429 0 50 CGAA Cc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1 4786562 NLBFOUFEUOEBMX-UHFFFAOYSA-N 296.278 3.203 0 50 CGAA CCCc1cc(NC)n2ncc(-c3ccccc3)c2n1 12421747 GBRJSNPQWXPVJY-UHFFFAOYSA-N 266.348 3.391 0 50 CGAA CCOC(=O)c1nn2c(c1-c1ccc3cc[nH]c3c1)CCC2 2325793047 DDAHUXULRARLKL-UHFFFAOYSA-N 295.342 3.154 0 50 CGAA CC(C)c1ccc(C(=O)N(C(C)C)[C@@H](C)C(=O)O)cc1 2325807812 UMGJIRWCVZTODL-LBPRGKRZSA-N 277.364 3.134 0 50 CGAA CC1CCN(C(=O)c2ccccc2Br)CC1 29156 ASNVHJVCNUOCGK-UHFFFAOYSA-N 282.181 3.321 0 50 CGAA CCN(C(=O)COc1ccccc1)c1ccccc1 30929 MCIHPABOXAZQKE-UHFFFAOYSA-N 255.317 3.119 0 50 CGAA CC(=O)Oc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 49664 UFBHRVSPDFLRAF-UHFFFAOYSA-N 283.327 3.481 0 50 CGAA CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 74572 AOHSBSXIGFIMNC-UHFFFAOYSA-N 282.059 3.426 0 50 CGAA Cc1cccc(NC(=O)COc2ccc(Cl)c(C)c2)n1 138515 GQGMHLMNWTXHKP-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA O=C(O)CSc1ccnc2cc(Cl)ccc12 161683 YFWVKWISZZSPFR-UHFFFAOYSA-N 253.710 3.065 0 50 CGAA O=C(COc1ccc(F)cc1)N1CCCc2ccccc21 213154 REBJNFJLPYUWAQ-UHFFFAOYSA-N 285.318 3.184 0 50 CGAA Nc1c(Nc2ccccc2)c2ccccc2oc1=O 254947 ULHWIGAMNYDVGS-UHFFFAOYSA-N 252.273 3.119 0 50 CGAA O=c1sc2ccccc2n1CCc1ccccc1 814291 LGMFJCRUWDREHO-UHFFFAOYSA-N 255.342 3.306 0 50 CGAA CCc1cccc(CC)c1NC(=O)c1cc(C)on1 1052407 ZIIIPULXPRXIOT-UHFFFAOYSA-N 258.321 3.360 0 50 CGAA O=C(NCCSc1ccc(Cl)cc1)c1ccco1 2179506 OMLUEHZHOBWKTG-UHFFFAOYSA-N 281.764 3.455 0 50 CGAA O=C(CSc1nc2cc(Cl)ccc2s1)NC1CC1 2504064 KUCOSTIZIPYTQG-UHFFFAOYSA-N 298.820 3.320 0 50 CGAA CN(C)CCOCCSc1ccc(Cl)cc1 2823572 GLTFOWODAVBTIS-UHFFFAOYSA-N 259.802 3.010 0 50 CGAA CCOc1ccc(OCCCCN2CCCC2)cc1 3460649 MTPYGQFHJAWRLN-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA O=C(Nc1ccc2c(c1)CCCC2)[C@H]1CC=CC[C@H]1C(=O)O 4788644 FVLIFPAJCPBKFM-JKSUJKDBSA-N 299.370 3.171 0 50 CGAA Cc1ccc(C)c(NC(=O)c2ccc(-n3cnnc3)cc2)c1 6702259 XQKZUOFLGFZJIB-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1ccccc1N(C=O)C(=O)[C@H]1[C@H](C)[C@H]2C=C[C@H]1C21CC1 101856853 YAHGUTOHXUAZFR-ANQUJSFKSA-N 295.382 3.333 0 50 CGAA COc1ccccc1OCCCN1CC[C@H](C)[C@H](C)C1 103408264 UGXGDJLLVSDCMC-LSDHHAIUSA-N 277.408 3.442 0 50 CGAA CCCC[S@](=O)c1sc2nc(C)cc(C)c2c1N 55526896 XTFXLQYDYOXQBZ-GOSISDBHSA-N 282.434 3.403 0 50 CGAA NCC(=O)Nc1ccccc1-c1cc2ccccc2s1 67821626 HUABAMMDVGLRNO-UHFFFAOYSA-N 282.368 3.466 0 50 CGAA COc1ccc(Cc2nncn2-c2ccc(C)cc2)cc1 67605654 RQAPQZVBPKUMLF-UHFFFAOYSA-N 279.343 3.175 0 50 CGAA CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1 122 OJFSXZCBGQGRNV-INIZCTEOSA-N 290.794 3.403 0 50 CGAA biogenic,fda CCOC(=O)c1[nH]c2ccccc2c1-n1cccc1 1397480 ZIXYIOCYCBVYEO-UHFFFAOYSA-N 254.289 3.135 0 50 CGAA Oc1ccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)nc1 71770883 RADHUYUUBOPPDK-OAHLLOKOSA-N 298.386 3.235 0 50 CGAA CS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl 4753654 NOSWATRCDIPOON-UHFFFAOYSA-N 259.541 3.050 0 50 CGAA endogenous,in-man O=C(CCC(F)(F)F)Nc1cccc(-n2cccn2)c1 79551736 GKBPMPQEFMEPTN-UHFFFAOYSA-N 283.253 3.153 0 50 CGAA COCCNc1cc(Cl)nc(-c2ccc(C)cc2)n1 71772944 DQXBOQJTNWYGBL-UHFFFAOYSA-N 277.755 3.164 0 50 CGAA O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2F)no1 6872722 FCLNILSYGIXFDH-UHFFFAOYSA-N 298.273 3.439 0 50 CGAA CC[C@H](O)C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1 72426650 SVADSXZBZVTIBN-KRWDZBQOSA-N 299.370 3.208 0 50 CGAA Cc1ccc(N[C@@H]2CCCN(CC3CCCCC3)C2)nn1 72469949 LRCLFOLHCKRFIL-MRXNPFEDSA-N 288.439 3.242 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1C/C=C/c1ccccc1 72120832 CVUDPBODLBCNJV-SBLNNXNXSA-N 285.387 3.262 0 50 CGAA O=C(Cc1ccsc1)N1CC[C@@H](c2ccc(F)cc2)C1 77406178 OQGVLEORIFEGOK-CQSZACIVSA-N 289.375 3.446 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCc1csc(-c2ccccc2)n1 127812515 MEGPDYSLYMMMNE-CYBMUJFWSA-N 286.400 3.472 0 50 CGAA CCn1cc(C(=O)C(C)(C)N(C)C)c2ccccc21 34222355 LVIHBDDATQQSPC-UHFFFAOYSA-N 258.365 3.184 0 50 CGAA COc1cccc(F)c1C(=O)N(C)[C@H](C)c1nccs1 215324712 INTQRIDDKNBKBO-SECBINFHSA-N 294.351 3.124 0 50 CGAA C[C@@]1(CO)CCCN(Cc2[nH]c3ccccc3c2Cl)C1 216143004 UADSUPDYJALINU-MRXNPFEDSA-N 292.810 3.416 0 50 CGAA COc1cccc2ccc(CN(C)Cc3cc(C)no3)nc12 215273798 UNPKNDSWTAHYJD-UHFFFAOYSA-N 297.358 3.172 0 50 CGAA Cc1ccnc2ccc(-c3nc([C@@H]4CCCO4)no3)cc12 285046584 JQMGHHZLISIANG-AWEZNQCLSA-N 281.315 3.445 0 50 CGAA Cc1cccc([C@@H](C)N2CCC[C@@H](N3CCCC3=O)C2)c1 227266605 UAZITUQQRCDWGP-NVXWUHKLSA-N 286.419 3.143 0 50 CGAA Cc1cccc(C)c1CN[C@H](CO)c1ccccc1 179227574 XYAQEINDNVIGOM-QGZVFWFLSA-N 255.361 3.127 0 50 CGAA CN1C(=O)[C@@H](Cc2cccc(F)c2)c2ccccc21 96835328 DJUIELAXENJTRM-AWEZNQCLSA-N 255.292 3.128 0 50 CGAA CCc1nc(C)c(-c2nc(CC3CC3)nn2CC)s1 96160302 SJZAONNKVSSXPV-UHFFFAOYSA-N 276.409 3.245 0 50 CGAA COc1ccc(-c2cncc(C(C)(C)O)c2)c(C)c1 426430584 CHEKBZCNBFXRJO-UHFFFAOYSA-N 257.333 3.293 0 50 CGAA CCc1nn(C)c(CC)c1CNCc1ccsc1C 293421261 ZVTRZNBYZIEJQW-UHFFFAOYSA-N 277.437 3.205 0 50 CGAA C[C@@H](Cc1ccsc1)NC(=O)c1ccc2nccnc2c1 97179492 PUGGWQDHEQSQDS-NSHDSACASA-N 297.383 3.052 0 50 CGAA C[C@@H](c1cccc(-c2ccc3nc[nH]c(=O)c3c2)c1)N(C)C 96142310 RLUNXGBQCZAZPC-LBPRGKRZSA-N 293.370 3.213 0 50 CGAA Clc1ccc(CNc2nnc([C@@H]3CCCO3)o2)s1 181804479 FUXDVNFJGDGEEB-QMMMGPOBSA-N 285.756 3.248 0 50 CGAA CCC(C)(C)N[C@@H](C)C(=O)NCc1cc2ccccc2o1 543431293 CYYNHMGIAHTFHS-LBPRGKRZSA-N 288.391 3.216 0 50 CGAA C[C@]12CCOC[C@H]1[C@H]2C(=O)Nc1cccc2ccccc12 253591714 SYTLBLADPXANHR-ZVZYQTTQSA-N 281.355 3.451 0 50 CGAA C[C@H](c1ccccc1)c1cc2c(=O)n(C)cnc2s1 584900951 CKLBZWWXBUTUCB-SNVBAGLBSA-N 270.357 3.147 0 50 CGAA CC(C)CCC[C@H](C)n1cnc2cccnc2c1=O 584901489 ADYASZQBBHJRJZ-LBPRGKRZSA-N 259.353 3.179 0 50 CGAA CCOC(=O)c1ccc(Cl)cc1Br 65336910 BUKXFSIXDJSOCF-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA in-vitro Cc1cc(NC(=O)Nc2ccc(O)c(C)c2)ccn1 170604291 WEMZAULAEDFQSI-UHFFFAOYSA-N 257.293 3.048 0 50 CGAA C[C@H](CCc1c[nH]c2ccccc12)N[C@H]1CCC[C@@H](O)C1 631572317 PDQNATIBCVRBOC-VNQPRFMTSA-N 286.419 3.382 0 50 CGAA Cc1nnsc1C(=O)Nc1ccc(F)cc1NC(C)C 191499866 SAZFNIXOIIKFHJ-UHFFFAOYSA-N 294.355 3.058 0 50 CGAA c1ccc(Cn2cc(N[C@@H]3CCCc4occc43)cn2)nc1 193110684 JPVYRVPNNUSIEE-MRXNPFEDSA-N 294.358 3.409 0 50 CGAA O=C(N[C@@H]1CCc2cc(F)ccc21)N1CCC(F)(F)CC1 792847232 HAVCMUREFRIDQM-CYBMUJFWSA-N 298.308 3.254 0 50 CGAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccccc1 176460 NYTOKLBYOCWFAC-ZROIWOOFSA-N 267.259 3.170 0 50 CGAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccco1 288013 GILSFAUKYGJQTP-WQLSENKSSA-N 273.675 3.278 0 50 CGAA CC(=O)c1ccc(C(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)cc1 216633693 RAFHSPUQDPKUBI-DLBZAZTESA-N 283.371 3.318 0 50 CGAA c1nc2c(n1C[C@@H]1CCC3(CCCC3)O1)CCCC2 229438992 BQZNHLVUQWEYQY-ZDUSSCGKSA-N 260.381 3.254 0 50 CGAA CC(=O)Nc1cc(NC(=O)c2cccc(F)c2)ccc1C 12843540 PKAADFMXDMOJEF-UHFFFAOYSA-N 286.306 3.345 0 50 CGAA C[C@H](Oc1ccc(F)cc1F)C(=O)NCc1cccs1 12380719 AYELEZYFRVYJFS-VIFPVBQESA-N 297.326 3.110 0 50 CGAA CC(C)c1ccc(O[C@H](C)C(=O)NCc2ccco2)cc1 12383024 KRPAZNADWLGSPG-CYBMUJFWSA-N 287.359 3.487 0 50 CGAA Clc1cnccc1-c1nccn1CC[C@H]1CCCOC1 1857700146 AGBAZCCBNHPDSD-GFCCVEGCSA-N 291.782 3.415 0 50 CGAA CNc1ccc(Cl)c(C(=O)N[C@H](C)C2(OC)CCC2)c1 332468223 LMEFEIDHQSULME-SNVBAGLBSA-N 296.798 3.069 0 50 CGAA COCC1CCN(C(=O)N[C@@H]2CCCCC2(C)C)CC1 157394890 NPIWZDSRRLUCDY-CQSZACIVSA-N 282.428 3.023 0 50 CGAA Cc1ccc(F)c(Cc2noc([C@@H]3CCCC[C@@H]3N)n2)c1 904733536 INJSIVFHKLTWKT-OCCSQVGLSA-N 289.354 3.093 0 50 CGAA Cc1ncc(NC(=O)C2(CCc3ccccc3)CC2)cn1 931870809 RAGZMWNAPGUQSS-UHFFFAOYSA-N 281.359 3.137 0 50 CGAA O=C(Nc1cnc(Cl)c(F)c1)N1CC[C@H](C2CC2)C1 1875296682 IOGYAONIPIAUJN-VIFPVBQESA-N 283.734 3.138 0 50 CGAA Cc1ccc(C)c([C@H]2NC(=O)c3cc(F)c(F)cc3N2)c1 877859202 NULMMXZZTDEXDE-OAHLLOKOSA-N 288.297 3.436 0 50 CGAA O=C(O)c1cccc(CN(Cc2ccsc2)C2CC2)n1 236488593 OKXZWOXFHSHHPP-UHFFFAOYSA-N 288.372 3.006 0 50 CGAA Cc1nc(C)c([C@H](C)N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)s1 248743969 RRERBEUAHDSFNS-OBCWZRDOSA-N 292.448 3.368 0 50 CGAA CC[C@H](CCO)CN[C@H](C)c1ccc(Cl)nc1Cl 1775997590 IVSJYMRZODHJNT-NXEZZACHSA-N 291.222 3.448 0 50 CGAA O=C(C1CCCCCC1)N1CCC[C@H](c2ncc[nH]2)C1 77337836 NYVLAAJTTWSJAQ-AWEZNQCLSA-N 275.396 3.086 0 50 CGAA Cc1ccc(-c2nc3ccc(C)cc3c(=O)o2)cc1 42285 QUXKKNQUHOSOSU-UHFFFAOYSA-N 251.285 3.472 0 50 CGAA Cc1ccccc1OC[C@H](O)Cn1c(C)nc2ccccc21 334653 UCPSGKDYEJHCOD-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA CCCCCC[C@](C)(C(=O)O)S(=O)(=O)c1ccccc1 3132174 BRRBOAFMITZWGZ-OAHLLOKOSA-N 298.404 3.274 0 50 CGAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O 4199069 MZBXMYCYJNPYBX-UHFFFAOYSA-N 271.360 3.091 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2C)c(C)c1 6699005 WXQNVVQHGGQOHM-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA CC(C)[C@@H](c1ccccc1)N1C(=O)[C@H]2CCCCN2C1=O 225555102 AWDTZASMVVPIDP-CABCVRRESA-N 286.375 3.200 0 50 CGAA Cc1nc(NCC[C@@H](C)N2CCCC2)c2ccsc2n1 55368631 CTASQJQVGKWWMF-LLVKDONJSA-N 290.436 3.286 0 50 CGAA Cc1ccc(Sc2ncnc3c(C)n[nH]c23)cc1C 225536409 HXMTYFVPNYSXHO-UHFFFAOYSA-N 270.361 3.429 0 50 CGAA CC[C@@H]1C[C@@H](C(=O)N(C)[C@H](C)c2cccc(O)c2)CCO1 225567536 IDWALWANZRVWBU-IVMMDQJWSA-N 291.391 3.117 0 50 CGAA CCOC(=O)c1nc(Cl)c2cc(Cl)ccc2n1 36075757 NOPBSKCNIZYGHU-UHFFFAOYSA-N 271.103 3.113 0 50 CGAA CCc1cnccc1[C@H](C)NCC(=O)Nc1ccc(C)cc1 253427648 WZADDEYBXZHATR-AWEZNQCLSA-N 297.402 3.242 0 50 CGAA Cc1ccc(Oc2c(CO)c(C(F)(F)F)nn2C)cc1 168084 NUYMWXXBSBICJO-UHFFFAOYSA-N 286.253 3.032 0 50 CGAA Cc1c(CN(C)C[C@@H]2CCCCN2C)[nH]c2ccccc12 216275884 NMIVGVKENJQLSC-HNNXBMFYSA-N 285.435 3.392 0 50 CGAA COc1ccc2c(c1)OCC[C@@H]2Nc1nc(C)cc(C)n1 364885417 IUMOIEALOOVIIO-AWEZNQCLSA-N 285.347 3.038 0 50 CGAA O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1 34224018 CGPPNOXSXIELIQ-UHFFFAOYSA-N 255.104 3.073 0 50 CGAA CC(C)Oc1ncccc1NC(=O)N1CCCC2(CC2)C1 184142694 KUUMLZQCXASQOE-UHFFFAOYSA-N 289.379 3.277 0 50 CGAA Cc1cccc(-c2nn3c(N(C)C)cc(C)nc3c2C)c1 35477201 PNWGGLFTJFZGNK-UHFFFAOYSA-N 280.375 3.388 0 50 CGAA Cc1cc([C@H]2CCCCN2C(=O)Cc2ccsc2)no1 218948458 YGUAGHFEHLSKLS-CQSZACIVSA-N 290.388 3.341 0 50 CGAA Cc1ccc(O)c(Nc2nc(N(C)C)c3ccccc3n2)c1 41147008 IDNHNDBPXJSLBF-UHFFFAOYSA-N 294.358 3.453 0 50 CGAA CN(C[C@@H]1CCCCO1)C(=O)c1scc2c1CCCC2 220286772 GAOLDZKQFUYVIF-ZDUSSCGKSA-N 293.432 3.268 0 50 CGAA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NC2CC2)c1 47209403 NTMZYSFDDOMDJD-GFCCVEGCSA-N 261.365 3.164 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC3(CCCC3)C2)n(C)n1 82160489 KJDYILGRLHCWMP-UHFFFAOYSA-N 289.423 3.025 0 50 CGAA Nc1ccccc1NC(=O)[C@H]1C[C@@]12CCc1ccccc12 178375040 CHEPSBKTQSFZRL-RDTXWAMCSA-N 278.355 3.111 0 50 CGAA CO[C@@H](C)c1cccc(-c2nc(C(F)(F)F)nn2C)c1 426523763 ZVJSRMKAZZMPFX-QMMMGPOBSA-N 285.269 3.208 0 50 CGAA COc1c(Br)cccc1C(=O)C(F)(F)F 95836568 LJLMLOGPFMENEK-UHFFFAOYSA-N 283.043 3.203 0 50 CGAA Cc1nc(C(C)C)ccc1C(=O)N[C@@H]1CCCc2cn[nH]c21 293403584 PCZWOQZZPGDJLW-OAHLLOKOSA-N 298.390 3.044 0 50 CGAA Cc1ncsc1C(=O)Nc1cc(C(F)(F)F)ccn1 180583415 YJXXIILQWACTPC-UHFFFAOYSA-N 287.266 3.118 0 50 CGAA Cc1ccc([C@@H]2C[C@H]2c2nnc([C@H]3CCOC3)o2)s1 299745685 RUXCUSKFRZAOOL-HBNTYKKESA-N 276.361 3.215 0 50 CGAA CC[C@@H]1CN(CC)CCN1C(=O)c1cc(Cl)ccc1C 622651640 NDFJGGLBSCUPJK-CQSZACIVSA-N 294.826 3.205 0 50 CGAA COCCOc1ccc(-c2ncccc2Cl)cc1 534675243 XCLLQTVNRHUQEP-UHFFFAOYSA-N 263.724 3.427 0 50 CGAA C[C@H](C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1)c1cccc(O)c1 685943037 CGGIYTFSNHZURN-MZPVMMEZSA-N 299.345 3.307 0 50 CGAA Cc1ncc(CC(=O)N2CC[C@@H](Cc3ccccc3)[C@H]2C)o1 639893589 JKTLZVPHHFAMFD-CJNGLKHVSA-N 298.386 3.005 0 50 CGAA Cc1ccc(F)cc1CN1CC[C@@]2(O)CCCC[C@H]2C1 215903754 OJAWLYACQSQNLZ-RDJZCZTQSA-N 277.383 3.261 0 50 CGAA COc1ccc(OC)c(NC(=O)/C=C/c2ccccc2)c1 588358 SHCGJEMNCXKPBZ-DHZHZOJOSA-N 283.327 3.356 0 50 CGAA c1ccc(CNCCN2CCC[C@H]3CCCC[C@H]32)cc1 226145246 ADKLAILQTBHSBI-QZTJIDSGSA-N 272.436 3.431 0 50 CGAA CC[C@@]12C[C@@H]1CN(C(=O)CCCc1ccc(OC)cc1)C2 1772806704 IYJVZACNAVJNSB-QAPCUYQASA-N 287.403 3.276 0 50 CGAA O=C(CCn1cnc2ccccc21)NCCC1=CCCCC1 5206745 JPMINXVYWZDACV-UHFFFAOYSA-N 297.402 3.433 0 50 CGAA CCCCc1ccc(C(=O)NCc2cccnc2)cc1 16605681 SOPLOCNSVQPDDC-UHFFFAOYSA-N 268.360 3.354 0 50 CGAA CC[C@@H](OC1CCCCC1)c1nc(-c2ncccn2)no1 952845855 YFNGZFVDYPZFFQ-GFCCVEGCSA-N 288.351 3.327 0 50 CGAA c1csc([C@H](NC2CCCCCC2)c2nc[nH]n2)c1 1875285087 CCQIXZNVAVGMGN-ZDUSSCGKSA-N 276.409 3.268 0 50 CGAA CC(C)c1nc(-c2noc(CN3CC[C@@H](C)C3)n2)cs1 1875270441 TVDIOMCSGYUIDV-SNVBAGLBSA-N 292.408 3.158 0 50 CGAA CCC[C@H](C(=O)N(C)C[C@H]1CCCN1C)c1ccccc1 421701272 HIXKZUAJVZLVNF-SJORKVTESA-N 288.435 3.123 0 50 CGAA O=C(CCOc1ccccc1)Nc1ccccc1F 132963 PHJHSOWTAPKMGP-UHFFFAOYSA-N 259.280 3.233 0 50 CGAA Cc1ccc(-c2nnc(-c3ccncc3)o2)c(C)c1 145496 NRRWEHZBDOVWEL-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA CCOc1ccccc1OCC(=O)N[C@H](C)c1ccccc1 145601 KOJFAZRWVSNWQM-CQSZACIVSA-N 299.370 3.342 0 50 CGAA O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCc2ccccc2C1 461341 UCQKTQXYHINMRV-QZTJIDSGSA-N 277.367 3.375 0 50 CGAA COc1ccc(Br)cc1[C@H]1CCCCN1 3734672 BJLLFGJZHAQELM-LLVKDONJSA-N 270.170 3.272 0 50 CGAA CCCc1cc(C(=O)Nc2cccc(C(C)=O)c2)no1 3908991 YVVSSNUSDXUEMA-UHFFFAOYSA-N 272.304 3.082 0 50 CGAA CCOc1ccc2ccccc2c1CNC(C)(C)CO 6662580 SBGQPDDSUWFKKO-UHFFFAOYSA-N 273.376 3.099 0 50 CGAA Fc1ccc(CCN2CCO[C@@H](C3CCC3)C2)cc1F 411881539 XNKRZNMDYQMYTI-MRXNPFEDSA-N 281.346 3.008 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1 8007160 VQLXNQCXISBWJH-ZDUSSCGKSA-N 290.363 3.025 0 50 CGAA C[C@H]1CCN(CCCn2ccnc2)[C@@H](c2ccco2)C1 245882292 NUNDUXKGDUPTGV-LSDHHAIUSA-N 273.380 3.339 0 50 CGAA COc1ccc(CNCc2cccnc2)cc1Cl 20927910 MQMLMMONBSAJAT-UHFFFAOYSA-N 262.740 3.033 0 50 CGAA O=C(CSCc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101749798 QGJLBIKVHNMRFI-KKUMJFAQSA-N 275.417 3.225 0 50 CGAA Cc1cc(Cc2nc(-c3cccc4[nH]ccc34)no2)on1 20512126 HMJBMRHUIYWFLH-UHFFFAOYSA-N 280.287 3.105 0 50 CGAA Cc1cc(-c2nc(-c3ccco3)no2)nn1C(C)C 351058837 SSIDGKDEZXHYIN-UHFFFAOYSA-N 258.281 3.082 0 50 CGAA c1cc(-c2cc3ccccc3[nH]2)cc(-n2cnnc2)c1 67907948 XNSUXXOJOXYVKP-UHFFFAOYSA-N 260.300 3.416 0 50 CGAA CC[C@@H]1CC[C@@H](NC2C[C@@H]3CCC[C@H](C2)N3C)C1 251738383 SYOZACZHKPMCKL-YZDRTPDPSA-N 250.430 3.170 0 50 CGAA COc1ccc(-c2cc(C(F)(F)F)n3nccc3n2)cc1 171336 QDJIFOJULMGVNG-UHFFFAOYSA-N 293.248 3.424 0 50 CGAA CCCc1nnc(S)n1-c1ccc(Br)cc1 6391374 JXZZHIHWTVKEIS-UHFFFAOYSA-N 298.209 3.271 0 50 CGAA Cc1c(CO)[nH]c2ccc(-c3cc(N)nc4[nH]ccc34)cc12 72152197 VPXLEJNMVACPDY-UHFFFAOYSA-N 292.342 3.094 0 50 CGAA COc1cccc(CCn2ccnc2-c2ccco2)c1OC 71747831 GCOHIKILWBODNY-UHFFFAOYSA-N 298.342 3.403 0 50 CGAA CN(Cc1cccc2cnccc12)c1ncnc2c1CCC2 77437980 KCUBPTBSTJCLDM-UHFFFAOYSA-N 290.370 3.150 0 50 CGAA C[C@@H]1C[C@@H](CN)CN1c1nc(-c2ccc(F)cc2)cs1 335010313 WUPKPOKTGIHKGY-MNOVXSKESA-N 291.395 3.123 0 50 CGAA C[C@@H]1N(C(=O)[C@H](C)c2ccccc2)CCC12CCOCC2 335139159 LPOBMEFQCINURQ-CABCVRRESA-N 287.403 3.208 0 50 CGAA C[C@@H]1CN(CCNc2cccc3ccccc23)C[C@@H](C)O1 71771275 SNMLJOYSKAGWBK-HUUCEWRRSA-N 284.403 3.361 0 50 CGAA Cc1coc(C)c1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O 286409300 OETZYSDUFLDMAJ-KFWWJZLASA-N 291.391 3.052 0 50 CGAA FC(F)(F)c1cc(N2CC[C@@H](CN3CCCC3)C2)ccn1 287366173 QCYJURILZUPNNE-LBPRGKRZSA-N 299.340 3.023 0 50 CGAA OC[C@H](NCc1cccc(-c2ccccn2)c1)C1CCCC1 289547247 KBMMKHQJINNXSE-IBGZPJMESA-N 296.414 3.389 0 50 CGAA COc1cccc(-c2ccc3c[nH]c(=N)cc3c2)c1OC 426407521 KADLIPMKISEHHR-UHFFFAOYSA-N 280.327 3.332 0 50 CGAA CCn1cc(CN(C)C/C=C/c2ccc(OC)cc2)cn1 97698808 XWCHPVWSUKVTHA-AATRIKPKSA-N 285.391 3.057 0 50 CGAA O[C@H]1CC2[C@H](c3ccccc3)C(C[C@H]1O)[C@@H]2c1ccccc1 247904947 LVKDIEZKSYGSDC-ICDVORIESA-N 294.394 3.316 0 50 CGAA CCN(C/C=C/c1ccccc1)Cc1noc(C2CC2)n1 252478898 AXAJSWOWLZKONB-RMKNXTFCSA-N 283.375 3.482 0 50 CGAA O[C@H]1CN(Cc2ccccc2)CC[C@H]1c1ccccc1 601013399 RRVCCPCWJKCTCG-ROUUACIJSA-N 267.372 3.037 0 50 CGAA CCCCCc1nc([C@H](C)c2ccc(O)cc2)n[nH]1 822858887 ANCSSNGLKMNAFL-LLVKDONJSA-N 259.353 3.395 0 50 CGAA CCSC[C@H](C)NCCc1nc2ccccc2o1 584900621 QUAXSJFVXDGRNR-NSHDSACASA-N 264.394 3.102 0 50 CGAA Fc1ccc(Br)cc1CN1CCCC1 55043095 VPDSQMHNVXFRSA-UHFFFAOYSA-N 258.134 3.184 0 50 CGAA in-vitro COCCn1ccc2cc(Nc3nccc(C)n3)ccc21 170633282 YULYVOLXIXLKSX-UHFFFAOYSA-N 282.347 3.130 0 50 CGAA C[C@H](Nc1cnn(Cc2ccncc2)c1)C(C)(C)C(F)F 657956119 PBBIPWAFRQYQCX-NSHDSACASA-N 294.349 3.418 0 50 CGAA C[C@H](c1ccncc1)N(C)C(=O)c1cccn1C1CC1 1506417341 QCKLUTAZSGUEMP-GFCCVEGCSA-N 269.348 3.051 0 50 CGAA O=C(O)c1cccc(-c2cc(F)cc3cccnc23)n1 1506418301 RYUPJAYPRGHRSW-UHFFFAOYSA-N 268.247 3.134 0 50 CGAA Cc1ccc(F)cc1-c1nccn1Cc1ccncc1 1875241286 SWNTYFLPFBKWDD-UHFFFAOYSA-N 267.307 3.441 0 50 CGAA Cc1cnc(NCCCOC2CCCCC2)nc1N(C)C 1704303373 ILANLEAVNMGKHD-UHFFFAOYSA-N 292.427 3.002 0 50 CGAA CCC(CC)N[C@@H](C)c1nnnn1C1CCCCC1 241316695 LUBOZUIOPSVKRT-NSHDSACASA-N 265.405 3.018 0 50 CGAA CCc1nc(NCCCC(=O)O)c2oc3ccccc3c2n1 5157520 RYUZMLBPMGKLAR-UHFFFAOYSA-N 299.330 3.215 0 50 CGAA COc1ccc2c(Cc3ccccc3OC)noc2c1 11853859 WNRIVQAQCDKMHB-UHFFFAOYSA-N 269.300 3.436 0 50 CGAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCC1 16604779 DKFMLZKSYBLYGN-UHFFFAOYSA-N 286.375 3.051 0 50 CGAA O=C(NCc1cc(F)cc(F)c1)c1[nH]ccc1C1CC1 457453473 XKRXATBDYFZVON-UHFFFAOYSA-N 276.286 3.100 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(Br)o1 16671019 LWPLUBQGOTZZFI-DTORHVGOSA-N 286.169 3.445 0 50 CGAA C[C@@H]1C[C@H](C(=O)O)CCN1C(=O)C1CCCCCCC1 235308890 JJYKWISNPYCZKS-TZMCWYRMSA-N 281.396 3.059 0 50 CGAA CC(=O)c1cc(Cl)ccc1OC(=O)c1ccco1 40869 CVOPZFPSPNGZKM-UHFFFAOYSA-N 264.664 3.355 0 50 CGAA CCOC(=O)c1c(NC(=O)C(C)C)sc(C)c1C 118522 WNEOLZRWRJVFTQ-UHFFFAOYSA-N 269.366 3.136 0 50 CGAA COc1ccccc1C(=O)Nc1ccc2ncccc2c1 208221 NSOOZXWBPRAGIL-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)cc2)c(OC)c1 209686 KDORDALCSINRQL-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccccc2C)C1 239107 KDSIZDBKLDINCS-KRWDZBQOSA-N 288.435 3.075 0 50 CGAA COc1cc(CNc2ccccc2F)cc(OC)c1 279906 FVUZEXFUPLBJLN-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA COc1ccccc1NC(=O)Nc1ccccc1C(=O)O 397452 XSASBPLXMONVEH-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cccs1)C2 427676 JOTFIWPTFIQSLQ-VIFPVBQESA-N 289.356 3.084 0 50 CGAA CC(C)C(=O)Nc1cccc(C(=O)N2CCCC[C@H]2C)c1 464691 RYOKIJKDWWZWGL-CYBMUJFWSA-N 288.391 3.296 0 50 CGAA Cc1ccc(OCC(=O)N(C)Cc2ccccc2)c(C)c1 577683 AAXCCXYYODVMKW-UHFFFAOYSA-N 283.371 3.341 0 50 CGAA CCc1nnc(NC(=O)C[C@H](C)c2ccccc2)s1 609987 YJESZRUJXLCKQO-JTQLQIEISA-N 275.377 3.233 0 50 CGAA CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1 858752 ZGGJRWQEWLQLEB-UHFFFAOYSA-N 294.358 3.405 0 50 CGAA O=C(Cc1cc2ccccc2oc1=O)c1ccccc1 859799 DXTABSHLLJGOMN-UHFFFAOYSA-N 264.280 3.218 0 50 CGAA CCOC(=O)N[C@@H](OCC(C)C)C(Cl)(Cl)Cl 2141164 XVGZGLPHXJODQQ-ZETCQYMHSA-N 292.590 3.101 0 50 CGAA CC(C)(C)c1ccccc1OCCCCCNCCO 2903274 ZVKXCFPICVDNLS-UHFFFAOYSA-N 279.424 3.115 0 50 CGAA Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1 3874684 OLTZHXYLLRJLST-UHFFFAOYSA-N 286.400 3.099 0 50 CGAA in-vitro Cc1ccccc1C(=O)O[C@H](C)CN1CCCCC1 4552906 YQJJKSJSNOGUJF-CQSZACIVSA-N 261.365 3.026 0 50 CGAA O=C(c1ccccc1)c1ccc(CSc2ncn[nH]2)cc1 4873487 ANNMCVACJIJNMM-UHFFFAOYSA-N 295.367 3.328 0 50 CGAA Cc1cccc(NC(=O)COc2ccccc2F)c1C 6123687 SWJJMHRNVBOKGI-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA O=C(c1cc2ccccc2oc1=O)N1CCCCCCC1 6699618 XMRCDHLCDKGJDK-UHFFFAOYSA-N 285.343 3.199 0 50 CGAA Cc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C 6703958 JUCKZEYXIMXWHA-UHFFFAOYSA-N 295.429 3.152 0 50 CGAA CCCSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1 7997153 BZHPURRKCYOCGF-QMMMGPOBSA-N 287.385 3.157 0 50 CGAA CC(C)(CO)N(Cc1ccccc1)Cc1ccccc1 116944119 UKKNPSFYBMISHH-UHFFFAOYSA-N 269.388 3.460 0 50 CGAA in-vitro Fc1cc(Br)cc(F)c1Br 63339615 OCUXAWVQPORIBP-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA in-vitro Cc1ccsc1CN(CCO)Cc1cccs1 65374989 AFALHGQQAZABEM-UHFFFAOYSA-N 267.419 3.113 0 50 CGAA COc1ccc(CNC(=O)[C@@H]2CCc3ccccc32)cc1F 215982926 YCBIJXPIZFTQCJ-OAHLLOKOSA-N 299.345 3.181 0 50 CGAA Cc1ccc(C)c(NC(=S)Nc2c(C)n[nH]c2C)c1 2800261 UYYMDANGFWGZMV-UHFFFAOYSA-N 274.393 3.452 0 50 CGAA c1ccc(Cn2nnnc2C2(c3ccccc3)CCC2)cc1 72447028 LHHOCZJLTXEUBD-UHFFFAOYSA-N 290.370 3.191 0 50 CGAA COc1c(Br)ccc(Br)c1F 35075128 OIDSRWHTOBUIQE-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA Cc1csc2c(N3CC4(CCC4(F)F)C3)ncnc12 336625826 IDXLRIFCDRYYLO-UHFFFAOYSA-N 281.331 3.235 0 50 CGAA O=C(Cc1ccc(F)c(F)c1)N1CCC[C@H](C2CC2)C1 290635585 MDJFXVJQWUEPJZ-ZDUSSCGKSA-N 279.330 3.156 0 50 CGAA COc1cncc(CN2CC[C@@H](C(F)(F)F)C2(C)C)c1 289490766 SNXWSPNKWQVEHC-GFCCVEGCSA-N 288.313 3.253 0 50 CGAA CCOC(=O)C(=O)c1ccc(-c2ccccc2)c(F)c1 43209617 VULNCFSJKGGKAQ-UHFFFAOYSA-N 272.275 3.239 0 50 CGAA c1ccc2c(c1)CC(N[C@@H](c1nnc[nH]1)C1CCCCC1)C2 292302813 VVXKGUZQXXSRRL-QGZVFWFLSA-N 296.418 3.183 0 50 CGAA CSCc1noc(-c2cc(-c3ccccc3F)n[nH]2)n1 96139614 FVRVNIIJFGZTTB-UHFFFAOYSA-N 290.323 3.129 0 50 CGAA CC(C)c1cc(-c2nc([C@H]3CCOC3)no2)cs1 96180689 UEFTWWXIQSIMFB-VIFPVBQESA-N 264.350 3.425 0 50 CGAA c1ccc(CSCCc2nc([C@H]3CCOC3)no2)cc1 96140890 IPMWAUBFBYHZEI-ZDUSSCGKSA-N 290.388 3.049 0 50 CGAA Cc1ccc(CN(C)c2ccnc(C(F)(F)F)n2)o1 91726116 VGBWCEROVILJPG-UHFFFAOYSA-N 271.242 3.033 0 50 CGAA CCCOC[C@@H]1CCN(c2cc(C(F)(F)F)ccn2)C1 822973947 LSVZVUGQBSZJLG-LLVKDONJSA-N 288.313 3.353 0 50 CGAA Cc1ncsc1-c1ncnn1C1Cc2ccccc2C1 825284794 OYZRBUBSLCAUPS-UHFFFAOYSA-N 282.372 3.050 0 50 CGAA CCCc1nc(N2CC[C@H](c3ccc(F)cc3)C2)no1 670447572 IJGRHRQUPSHEJN-LBPRGKRZSA-N 275.327 3.155 0 50 CGAA COc1ccc2ccc(=O)oc2c1/C=C/C(C)(C)OC 1083777536 PVBOJBJEDABADF-MDZDMXLPSA-N 274.316 3.240 0 50 CGAA biogenic COC(=O)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1 65351557 YPGDYJSLXJBJFI-UHFFFAOYSA-N 290.702 3.492 0 50 CGAA in-vitro Cc1ccccc1Cn1nc(CC(C)C)nc1C1(C)COC1 952971607 OORNELUBTYDQPP-UHFFFAOYSA-N 299.418 3.121 0 50 CGAA C1=CC[C@@H](c2nc(Cn3cnc4ccccc43)no2)CC1 278102808 IDTTWYRJDSOAGQ-GFCCVEGCSA-N 280.331 3.291 0 50 CGAA CCN1CCCC[C@@H]1CNC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 170624977 VRLICOZVESFNON-PMPSAXMXSA-N 292.467 3.215 0 50 CGAA OC1(CN[C@H]2CC[C@@H](Cc3ccccc3)C2)CCCC1 189184198 LCZVCVZQEJOHSN-IRXDYDNUSA-N 273.420 3.293 0 50 CGAA C[C@@H](NCc1ccccc1-n1cccn1)c1cccc(O)c1 194374255 OAQIASJBCWYBFK-CQSZACIVSA-N 293.370 3.429 0 50 CGAA c1nc(Cc2nc([C@@H]3CCC[C@H]4C[C@H]43)no2)cs1 664916485 MBARXPNXKDACIL-JMJZKYOTSA-N 261.350 3.021 0 50 CGAA CN(C[C@H]1CCCCO1)C(=O)c1ccc(F)cc1Cl 134071991 XDWPLDAQLKAJAS-LLVKDONJSA-N 285.746 3.120 0 50 CGAA O=C(C[C@@H]1CCC(F)(F)C1)Nc1ccc2c[nH]nc2c1 797810525 PFLYZRILSXPKPY-VIFPVBQESA-N 279.290 3.327 0 50 CGAA Cc1ccc(C[C@@]2(C)CCCN2c2ncc(C=O)cn2)cc1 1612678828 SWHQZEDYVLDOCW-GOSISDBHSA-N 295.386 3.199 0 50 CGAA CCCC[C@H](c1cccnc1)N(C)Cc1noc(C)n1 1506412783 DWDWRWDEPUZWDF-CQSZACIVSA-N 274.368 3.136 0 50 CGAA CCc1c(C)noc1NC(=O)Cc1cc(C)ccc1C 1506403992 DPLYNNAFNWOHDD-UHFFFAOYSA-N 272.348 3.343 0 50 CGAA CC(C)n1cncc1CN(C)Cc1ccc(F)cc1 223936331 BJLLQQQHZPXOKR-UHFFFAOYSA-N 261.344 3.235 0 50 CGAA CSCCC(=O)Nc1nnc(-c2ccc(C)cc2)s1 1529161432 JCALWBGLVXZOBX-UHFFFAOYSA-N 293.417 3.205 0 50 CGAA CC(C)(C)C(=O)C[C@@](O)(c1ccccc1)C(F)(F)F 235135 SOAPATQWIPYRSS-CYBMUJFWSA-N 274.282 3.442 0 50 CGAA in-vitro Cc1ncc([C@H](C)Nc2cnc3c(c2)c(C)nn3C)s1 134841557 LVHHRJCCYFRAID-VIFPVBQESA-N 287.392 3.215 0 50 CGAA Cc1cccc(OCc2nnc(S)n2-c2ccccc2)c1 5687815 XKRZKPKIARXFOM-UHFFFAOYSA-N 297.383 3.443 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1 12138653 DIFQWQZNPOEVDK-UHFFFAOYSA-N 297.358 3.470 0 50 CGAA O=S1(=O)C=C[C@]12CC1c3ccccc3C2c2ccccc21 16952606 FHEBPCLVWYDBFG-DAWZGUTISA-N 294.375 3.348 0 50 CGAA CC(=O)Oc1ccccc1C(=O)N1[C@@H](C)CCC[C@H]1C 18030059 IVCMMOYEBOUQOM-TXEJJXNPSA-N 275.348 3.015 0 50 CGAA COC(=O)c1c(C)oc2ccc(OC(=O)C(C)(C)C)cc12 407227 GUYTZALFIKSQNX-UHFFFAOYSA-N 290.315 3.479 0 50 CGAA biogenic Cc1cc(N2CC[C@@H](O)[C@@H](C)C2)c2ccc(F)c(F)c2n1 225410133 XVOODFNSDPXNSC-LKFCYVNXSA-N 292.329 3.029 0 50 CGAA CC[C@@](C)(NC(=O)Nc1c(C)noc1C)c1nccs1 265973475 UXLORERIAIQYRT-CYBMUJFWSA-N 294.380 3.195 0 50 CGAA COCCc1ccc(-c2nc3c(s2)COCC3)cc1 904750986 HTFIDUPYJMNAMQ-UHFFFAOYSA-N 275.373 3.072 0 50 CGAA CCOC(=O)[C@@H](c1ccccc1)N1CCCCCC1 23549856 GMHNZEXGQLXEMJ-OAHLLOKOSA-N 261.365 3.167 0 50 CGAA CC(=O)[C@H](C)CCc1nc([C@@H]2CCS[C@H](C)C2)no1 1875298753 MEJGJQJYIFGYFW-CKYFFXLPSA-N 282.409 3.226 0 50 CGAA CCn1nc(C)c([C@H](C)NC2CSCCSC2)c1C 823593465 WTTYHTBGOUKUHM-JTQLQIEISA-N 299.509 3.019 0 50 CGAA Cc1ccc(-c2nc(-c3ccc(C)cc3)[nH]c(=O)n2)cc1 5072879 GJGALUVMFKSLDF-UHFFFAOYSA-N 277.327 3.116 0 50 CGAA OCCOc1cncc(-c2cccc(-c3ccncc3)c2)c1 2325869202 BYZVXBGKSKUNDY-UHFFFAOYSA-N 292.338 3.182 0 50 CGAA CC(=O)Nc1ccc(OC(F)(F)F)cc1Br 109885 ZTFDDTDGNZYFAA-UHFFFAOYSA-N 298.058 3.306 0 50 CGAA Cc1cc2ncn(C(=O)c3ccc(F)cc3)c2cc1C 117367 FNQSDZCOBJQUIZ-UHFFFAOYSA-N 268.291 3.481 0 50 CGAA Cc1cc2nc(-c3ccncc3)cc(C(F)(F)F)n2n1 170924 OJVBDEVMVAXJNI-UHFFFAOYSA-N 278.237 3.119 0 50 CGAA O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1 202552 NSZVMBXUWNEOLW-UHFFFAOYSA-N 297.358 3.294 0 50 CGAA Cc1cc(C)c(C(N)=O)c(Nc2ccccc2Cl)n1 235311 AHOHKRNGYZHDBD-UHFFFAOYSA-N 275.739 3.194 0 50 CGAA Cc1nc(-c2ccccc2)cc(N2CCCCC2)n1 343630 GFBNVPGCMKUZSY-UHFFFAOYSA-N 253.349 3.442 0 50 CGAA Cc1ccccc1NC(=O)c1ccc(Cl)c(N)c1 365588 JNDNIVPBAFPSCC-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA O=C(O)[C@@H]1Cc2ccc(cc2)CCc2ccc1cc2 409617 PWNMHNUOHBLKAO-MRXNPFEDSA-N 252.313 3.196 0 50 CGAA CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC 485808 DALCSVMFPHHLRR-UHFFFAOYSA-N 288.299 3.010 0 50 CGAA biogenic CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 619684 IQCQCVCFKFSBFE-UHFFFAOYSA-N 296.370 3.467 0 50 CGAA COc1cccc(OCc2nc3ccccc3[nH]2)c1 802584 YAQPIVNQPGVNPJ-UHFFFAOYSA-N 254.289 3.151 0 50 CGAA aggregator Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1 859810 TYRKYTKWBUCSMX-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCCC1 1460429 OQNUSTJRJRDISX-CYBMUJFWSA-N 269.344 3.230 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C 4842513 YWUIREZIYLJWOE-KBPBESRZSA-N 281.355 3.432 0 50 CGAA COc1cccc(CNCc2ccccc2F)c1OC 4891789 VHGVDPHBVJBZFA-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccccc2F)cc1 6729808 OBWZUFLFXRRDDM-LBPRGKRZSA-N 287.334 3.254 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1 8112914 QJSLGKHMJHLQIM-AWEZNQCLSA-N 267.328 3.185 0 50 CGAA Cc1nc2c(C)c(-c3ccccc3)nn2c(O)c1C 100657759 BVRRAXMSFYFMSB-UHFFFAOYSA-N 253.305 3.027 0 50 CGAA Cc1ccc(CC(=O)N2CCN(C)c3ccc(F)cc32)cc1 464300226 YVZQVUHQEBBLHV-UHFFFAOYSA-N 298.361 3.160 0 50 CGAA Cc1[nH]ccc1C(=O)Nc1cc(Cl)ccc1N(C)C 175835448 KHWBNJGTFGRSNW-UHFFFAOYSA-N 277.755 3.295 0 50 CGAA C[C@@H]1SCCN(CCO[C@H]2CCCC[C@H]2C)[C@H]1C 230213912 IRRIGORCGFNXCU-QPSCCSFWSA-N 271.470 3.408 0 50 CGAA C[C@@H](Cn1ccnc1)N=c1cc[nH]c2ccc(Cl)cc12 357328827 ZEFFLFZGVBBAGQ-NSHDSACASA-N 286.766 3.007 0 50 CGAA COc1ccnc(CSCc2cnc(C)s2)c1 127519238 NMJXXRJHHBQSSH-UHFFFAOYSA-N 266.391 3.289 0 50 CGAA OCC[C@H](CNC1CC2(CCC2)C1)c1ccccc1 448078751 WEQCIYFGNRILMR-OAHLLOKOSA-N 259.393 3.075 0 50 CGAA CCC1(CC)[C@@H](OC)C[C@H]1NC(=O)Nc1ncc(C)s1 178579259 JSRCLPRNWOIOHV-MNOVXSKESA-N 297.424 3.167 0 50 CGAA COc1cccc(-c2ccc(CN3CCCC3)cn2)c1OC 97288669 DGWMOGJAHTWEEJ-UHFFFAOYSA-N 298.386 3.362 0 50 CGAA COc1ccc2cc(CCn3ccnc3)ccc2c1 91289437 MICSSWJHFGUGFW-UHFFFAOYSA-N 252.317 3.288 0 50 CGAA CCCN(Cc1ccco1)C(=O)NCc1ccnc(C)c1 534637144 UYQLNZJXSKQRNF-UHFFFAOYSA-N 287.363 3.105 0 50 CGAA CCN(C)C1(CNc2cnc3ccccc3n2)CCCC1 534663968 CAJYLXLLOKCRAO-UHFFFAOYSA-N 284.407 3.306 0 50 CGAA C[C@]1(CCc2ccccc2)CCN(CCCC(=O)O)C1 267593470 JXUNTPOJNNQTOR-KRWDZBQOSA-N 275.392 3.196 0 50 CGAA CC[C@H](NCc1ccccc1)C(=O)c1ccc2c(c1)OCO2 396685264 ROBPFIVMZCNMJW-HNNXBMFYSA-N 297.354 3.166 0 50 CGAA CCn1c(C)cc2cc(NC(=O)CSC)ccc21 824881623 ZAQPXTWZIMOWCA-UHFFFAOYSA-N 262.378 3.271 0 50 CGAA Cc1cccnc1[C@@H](C)n1cnc2cccc(C)c2c1=O 584896151 JYJCPENQUJCOBA-CYBMUJFWSA-N 279.343 3.018 0 50 CGAA C=CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 1338388745 BCFXTIDFMODCFQ-UHFFFAOYSA-N 273.282 3.356 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)CN1C[C@H]1CCCCO1 245406572 XUXSMRDLORYVNB-DJIMGWMZSA-N 275.392 3.018 0 50 CGAA CO[C@@H](C)CNc1cc(NC(=O)C(C)C)ccc1C 170613204 QTNTTWNRGQJOII-LBPRGKRZSA-N 264.369 3.036 0 50 CGAA Brc1nc2c(-c3ccccc3)cccn2n1 217474955 IKSNGEACZZVWSC-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA Cc1noc(C)c1CN1CCC[C@H]1c1nc(C(C)C)no1 1529178100 IEZGYEWHGOHOPW-ZDUSSCGKSA-N 290.367 3.135 0 50 CGAA CC(C)(CCNc1ccccc1CS(C)(=O)=O)C1CC1 585091271 JOECYSXPCAMWMG-UHFFFAOYSA-N 295.448 3.469 0 50 CGAA COc1ccc(C(=O)CCN(C)Cc2ccccc2)cc1 5659453 ZBRBISUYXWTHAG-UHFFFAOYSA-N 283.371 3.400 0 50 CGAA Cc1cc(NC(=O)c2ccccn2)c2cc(F)cc(F)c2n1 12324291 TXODIRUVYUEFRA-UHFFFAOYSA-N 299.280 3.469 0 50 CGAA C[C@@H](Oc1ccc(F)cc1F)C(=O)NCc1cccs1 12380720 AYELEZYFRVYJFS-SECBINFHSA-N 297.326 3.110 0 50 CGAA CCc1cn[nH]c1[C@@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 14992234 QNDBSHKPVMDBIA-LSDHHAIUSA-N 287.407 3.034 0 50 CGAA Clc1ccc(CNCCc2ccc3c(c2)OCO3)cc1 19787237 FMWBDSKWIPTIFS-UHFFFAOYSA-N 289.762 3.401 0 50 CGAA c1cn(C2(C3CC3)CC2)c(-c2ccc3c(c2)OCO3)n1 1875247057 JOYYIFNTTNZNPS-UHFFFAOYSA-N 268.316 3.178 0 50 CGAA CCc1cc2c(N[C@@H](C(=O)O)[C@H](C)CC)ncnc2s1 250187 XRXOIZMFNAHUGR-LDYMZIIASA-N 293.392 3.165 0 50 CGAA COc1cccnc1NC(=O)[C@@H](C)c1cccc(C)c1 606779922 FNJZHLFBEWBKPQ-LBPRGKRZSA-N 270.332 3.141 0 50 CGAA CCn1c(S)nnc1[C@H](C)Oc1cccc(C)c1C 2526649 CHBONOSKQMPUDM-NSHDSACASA-N 277.393 3.344 0 50 CGAA in-vitro C[C@H](NCc1ccc(N2CCCC2)cn1)[C@]1(C)CC1(F)F 1875404393 HQOJBGQGVAZTTN-WFASDCNBSA-N 295.377 3.205 0 50 CGAA CC[C@@H](CCO)CN[C@H](C)c1ccc(Cl)nc1Cl 1775997593 IVSJYMRZODHJNT-ZJUUUORDSA-N 291.222 3.448 0 50 CGAA COc1ccc(CN[C@H](C)C(C)(C)C(F)F)cc1O 657864700 PBHXCOXLJOAXNZ-SECBINFHSA-N 273.323 3.170 0 50 CGAA CCc1ncc(CN[C@@H]2CCCc3ccccc32)o1 453391336 YRUJLPRFMZELHY-OAHLLOKOSA-N 256.349 3.404 0 50 CGAA Cc1ccc(CN[C@H]2CCOC23CCCCC3)nc1C 926569217 PNAPBWQAPYTLCX-INIZCTEOSA-N 274.408 3.280 0 50 CGAA O=c1oc2ccc(Cl)cc2n1Cc1ccccc1F 93695 TXRKQUCASRYLBO-UHFFFAOYSA-N 277.682 3.435 0 50 CGAA biogenic Clc1ccc(Nc2nc3ccccc3n3nnnc23)cc1 1425849 OIIZPUNMSMSPDL-UHFFFAOYSA-N 296.721 3.070 0 50 CGAA Fc1cc(CCSCCc2cn[nH]c2)cc(F)c1F 2325799666 OEKUHWYYHOAYJV-UHFFFAOYSA-N 286.322 3.345 0 50 CGAA COc1ccc(C)cc1NC(=O)c1ccccc1OC(C)=O 30278 WACDIWCZCICPNT-UHFFFAOYSA-N 299.326 3.181 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 30717 DPBJZOQUJWPIGI-JTQLQIEISA-N 277.270 3.371 0 50 CGAA Oc1ccc(-c2csc(-c3ccncc3)n2)c(O)c1 177500 DCRJDDBBJXANRT-UHFFFAOYSA-N 270.313 3.283 0 50 CGAA Cc1nc2ccc(C(=O)O)cc2c2c1C[C@H](C)S2 290736 NTACNXAPWZLEEF-ZETCQYMHSA-N 259.330 3.278 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccnc1Cl 362742 XIZQFFJNFFRGSP-UHFFFAOYSA-N 276.723 3.386 0 50 CGAA O=C(NCc1cccnc1)Nc1ccc(Cl)cc1 395295 YFYMHQPNOSTLFF-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA COc1ccc(NC(=O)N[C@H]2CCCC[C@@H]2C)cc1 6698468 WHIQQIZFVLSXMT-FZMZJTMJSA-N 262.353 3.395 0 50 CGAA CCOc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 106232179 QWQABBQPWXLFIW-WHOFXGATSA-N 259.349 3.004 0 50 CGAA CCCNc1ncc(-c2nc3cc(Cl)ccc3[nH]2)cn1 55060533 FSGOZGDRGKDTCB-UHFFFAOYSA-N 287.754 3.495 0 50 CGAA CCOCCCNc1c2ccccc2nc2n[nH]c(C)c12 25759730 BUHNVWJMXGBTSC-UHFFFAOYSA-N 284.363 3.258 0 50 CGAA Cc1nc(C(=O)Nc2ccc(F)c(Cl)c2)co1 22538175 HNFBHYXRTRLSKR-UHFFFAOYSA-N 254.648 3.028 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1nncn1C1CCCCC1 65397822 NSEGXJUFPQNEMD-CYBMUJFWSA-N 294.443 3.077 0 50 CGAA CCCN(Cc1ccc(O)c(OCC)c1)CC1CC1 23281638 RFABSKHDVBYLCN-UHFFFAOYSA-N 263.381 3.413 0 50 CGAA OCCCn1ccc(-c2cccc(-c3ccc(F)cn3)c2)n1 23339506 AQXAGLLYXGRPAA-UHFFFAOYSA-N 297.333 3.134 0 50 CGAA Cc1ccoc1C(=O)N(C)Cc1c[nH]nc1-c1ccccc1 67820427 DVZASGBPACWRAA-UHFFFAOYSA-N 295.342 3.250 0 50 CGAA CCN1CCN(CCCCOc2ccc(Cl)cc2)CC1 20322793 CJEOJSKCWLJVIA-UHFFFAOYSA-N 296.842 3.137 0 50 CGAA C[C@H](c1cccc(-c2cncc(C(=O)O)c2)c1)N(C)C 67743571 YYEISJPZTUHHSE-LLVKDONJSA-N 270.332 3.069 0 50 CGAA COc1ccc(CNC(=O)Cc2ccc(C)cc2C)cc1 72437857 XDFZWBGZCHAXFH-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA O=c1[nH]cnc2ccc(-c3c[nH]c4ccccc34)cc12 32603600 HEMPZWQDZKDYNM-UHFFFAOYSA-N 261.284 3.071 0 50 CGAA COCc1cccc(NC(=O)c2ccc(OC)c(C)c2)c1 72441966 UAMINUVNYKKDII-UHFFFAOYSA-N 285.343 3.402 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CCN2CCC(C(=O)O)CC2)C1 262689585 YYLWJAIUQVZYTR-WDNDVIMCSA-N 267.413 3.245 0 50 CGAA CC(C)[C@H]1N(C(=O)C2CCOCC2)CC12CCCCC2 334612059 CBHSLTSKECHJAF-OAHLLOKOSA-N 279.424 3.230 0 50 CGAA Cc1ccccc1C1CC(N[C@H]2CCC(=O)NC23CCC3)C1 282943938 BLXHFOXGZVDDMU-DQPZFDDXSA-N 298.430 3.032 0 50 CGAA C[C@H]1CCN(Cc2cnn(C)c2)c2ccccc2S1 130682147 COQAGGAZWDLMTE-LBPRGKRZSA-N 273.405 3.311 0 50 CGAA CN(C)c1nc(Nc2ccccc2)nc2ccccc12 41146899 ZOYYACTVWYNOBF-UHFFFAOYSA-N 264.332 3.439 0 50 CGAA Cc1cscc1-c1ccc(C(=O)N(C)C)s1 426381841 YTTGXSSYRSQBOC-UHFFFAOYSA-N 251.376 3.487 0 50 CGAA CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3ccccc3O)[C@H]1[C@H]2C 239306061 GJLCIUAVBPZOAT-NYMASUJMSA-N 288.387 3.291 0 50 CGAA CCc1nnc(N2CCC3(C=Cc4ccccc43)CC2)o1 91663049 CBFPIFCYOORWQO-UHFFFAOYSA-N 281.359 3.197 0 50 CGAA COCC1(C(=O)N2CCC[C@@H]2c2ccccc2C)CCC1 97636692 NBQVTLCHXHGZJS-MRXNPFEDSA-N 287.403 3.475 0 50 CGAA Cc1nc(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)cs1 250942652 XCPUVPXGXZFJCU-SUZMYJTESA-N 264.394 3.245 0 50 CGAA COC[C@@H](C)NC1(Cc2ccc(Cl)cc2)CC1 534640385 NVQLRIMEBYYIKS-LLVKDONJSA-N 253.773 3.040 0 50 CGAA CCc1nc(CN2CCCC[C@H]2c2ccc(F)cc2)n[nH]1 372483360 UEDAVOICRIKKFU-AWEZNQCLSA-N 288.370 3.233 0 50 CGAA Cc1cc(C)c(NC(=O)COc2ccc(F)nc2)c(C)c1 163351474 FOLUDJRHDWKNOB-UHFFFAOYSA-N 288.322 3.163 0 50 CGAA Cn1cccc1C(=O)COc1ccccc1-c1nccs1 170087057 CGIYIIKFEAWYPK-UHFFFAOYSA-N 298.367 3.410 0 50 CGAA COC(=O)c1sc2ccc(Br)cc2c1N 91302153 WJWGIMBQYSUCBO-UHFFFAOYSA-N 286.150 3.033 0 50 CGAA in-vitro CC1(C)CC(NC(=O)N2CCC[C@@H]2c2cccnc2)C1 662123280 GHLMWPLGKGQGGV-CQSZACIVSA-N 273.380 3.117 0 50 CGAA O=C(O)c1ccc(-c2cc(F)cc3cccnc23)c(CO)c1 1506425610 QDWNBKZVITYUSQ-UHFFFAOYSA-N 297.285 3.231 0 50 CGAA O=C(c1ccccc1)c1cc(Br)ccc1O 404032 IVIICRNXAGUXLR-UHFFFAOYSA-N 277.117 3.386 0 50 CGAA biogenic,in-vitro Cc1sc2ccccc2c1CN1C[C@H]2C[C@H](O)C[C@H]2C1 1800414143 LHGVPYOUCCHJDG-WDNDVIMCSA-N 287.428 3.412 0 50 CGAA CCSCc1nnc2sc(-c3ccccc3)nn12 1772491410 NEWLGVCKOOYOLT-UHFFFAOYSA-N 276.390 3.106 0 50 CGAA Clc1ccc(CN2CCN(Cc3ccco3)CC2)cc1 19360166 JTAOECLXXWKSFX-UHFFFAOYSA-N 290.794 3.251 0 50 CGAA c1ccc(CC[C@H]2CCCN(Cc3ncc[nH]3)C2)cc1 12302188 BUIYDFRGNIEZSZ-MRXNPFEDSA-N 269.392 3.255 0 50 CGAA c1ccc2sc(SCCCN3CCOCC3)nc2c1 19338855 CCUZKPVTXAKTGD-UHFFFAOYSA-N 294.445 3.111 0 50 CGAA COc1cccc(F)c1-c1nnc2c3ccccc3ncn12 200593712 DJAAIJWXXVRIDX-UHFFFAOYSA-N 294.289 3.092 0 50 CGAA CN(C(=O)Cc1cc(F)c(F)cc1F)c1ccccc1 157123835 UCUILVQKWDXFND-UHFFFAOYSA-N 279.261 3.309 0 50 CGAA C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@@H](C)[C@@H]1C 841601698 VFYPITLKKHZTPL-BBBLOLIVSA-N 267.760 3.243 0 50 CGAA C[C@@H]([C@@H]1Cc2ccccc21)N(C)C(=O)COC1CCCC1 1875268167 CHUQXAQGPNCLRQ-GUYCJALGSA-N 287.403 3.132 0 50 CGAA C[C@@H](NCc1ccc2c(c1)CCC2(C)C)c1cncn1C 1875299312 HJUOZEQGSUWNSA-CYBMUJFWSA-N 283.419 3.495 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1cnc2ccc(F)cc2c1 1875378688 JBXNJULTXQEWKY-AUUYWEPGSA-N 274.339 3.093 0 50 CGAA CC(C)Oc1cncc(-c2cccc3nc(O)[nH]c23)c1 1875324128 IOYHZIRYCDGUOV-UHFFFAOYSA-N 269.304 3.118 0 50 CGAA Cc1ccc(Cn2ccnc2-c2ccccn2)nc1Cl 1875317940 GXXKAIMSVKBZEK-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA COc1ccc2nccc(N3CC[C@H]4C[C@@H]4C3)c2c1 894594969 WVKZSMRIHMZYHU-NWDGAFQWSA-N 254.333 3.090 0 50 CGAA O=C(NC1(C(=O)O)CCCC1)c1ccc2sccc2c1 262120238 LGEJPGKJZQWZKG-UHFFFAOYSA-N 289.356 3.029 0 50 CGAA CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 514218 RBUUSVUWBYKFII-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA CC[C@@H]1CCCCN1C1=CC(=O)OC12CCCCC2 4558406 CZEWJLLRPFPNGW-CYBMUJFWSA-N 263.381 3.395 0 50 CGAA C[C@@H](CN(C)C)C(O)(c1ccccc1)c1ccccc1 336779 IFCVOBDIZQICIA-HNNXBMFYSA-N 269.388 3.120 0 50 CGAA in-vitro CCCCCSc1cncc(-n2ccnc2C)n1 2325790338 GOWQEWGXEHXYGH-UHFFFAOYSA-N 262.382 3.253 0 50 CGAA Cc1ccc(OCC(=O)NCCc2ccccc2)cc1C 44483 BPDSCRMUSADSHK-UHFFFAOYSA-N 283.371 3.041 0 50 CGAA COc1ccc([C@](O)(c2ccccc2)C2CC2)cc1 162148 SIRULVGQLZGELT-KRWDZBQOSA-N 254.329 3.341 0 50 CGAA CC(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 203129 PKOJRLRPDOLJOZ-UHFFFAOYSA-N 265.316 3.268 0 50 CGAA CCOC(=O)c1cccc(NC(=O)C(CC)CC)c1 363699 XDDOBXVRLJKKBZ-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA CCc1cccc(CC)c1NC(=O)N1C[C@H](C)O[C@H](C)C1 396905 XXACHMGTPXJLNI-BETUJISGSA-N 290.407 3.453 0 50 CGAA O=C(CCn1c(=O)sc2ccccc21)Oc1ccccc1 405493 SPZQPFPZGFFELI-UHFFFAOYSA-N 299.351 3.059 0 50 CGAA CCSc1ccccc1C(=O)NCc1ccco1 611067 SORMZFPTOZFVCS-UHFFFAOYSA-N 261.346 3.322 0 50 CGAA CSc1nccc(Oc2cncc(Cl)c2)n1 984101 MIGLWBMXCOXEOS-UHFFFAOYSA-N 253.714 3.039 0 50 CGAA CCOc1ccccc1N1CCN(Cc2ccco2)CC1 2490894 CDQDBARFPXIBDL-UHFFFAOYSA-N 286.375 3.001 0 50 CGAA COC(=O)c1c(-n2cccc2)sc2c1CCCC2 4742271 PTZWYJMXXVHBHQ-UHFFFAOYSA-N 261.346 3.204 0 50 CGAA CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccco1 4750370 STTFOZXEHCOFLF-AWEZNQCLSA-N 293.750 3.407 0 50 CGAA COc1ccc(-c2c(Cc3ccccc3)n[nH]c2N)cc1 6682007 PYJGYNQRXFUXMQ-UHFFFAOYSA-N 279.343 3.258 0 50 CGAA CC(=O)Oc1cccc(NC(=O)C2CCCCC2)c1 6742766 ZZZCJCMVKNSZAB-UHFFFAOYSA-N 261.321 3.131 0 50 CGAA O=C(NCc1ccccc1)c1ccc(CN2CCCC2)cc1 10358942 SNRZIOQOSBSOEA-UHFFFAOYSA-N 294.398 3.212 0 50 CGAA Cc1cccc(NC(=O)[C@H]2COc3ccccc3C2)c1 8843802 QBONKOIEPDPSPV-CQSZACIVSA-N 267.328 3.185 0 50 CGAA O[C@@H](c1ccc(F)cc1)c1cccc(Br)n1 117369860 KXHHKCIDXOZCLO-LBPRGKRZSA-N 282.112 3.065 0 50 CGAA CN(C)[C@H](CN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccco1 248039290 VIDCGKSFWSDQJE-NWHWRWDZSA-N 288.435 3.297 0 50 CGAA O=C(Nc1c[nH]c2ccccc12)[C@H]1COc2ccccc2C1 20993699 FSQNRRIOPQPVAT-CYBMUJFWSA-N 292.338 3.358 0 50 CGAA CC(C)(C)[C@@H](O)/C(=C\c1ccc(Cl)cc1)n1cncn1 26892718 YNWVFADWVLCOPU-CZAWJFPGSA-N 291.782 3.337 0 50 CGAA in-vitro COC(=O)c1cccc(CN(C)[C@@H](C)c2ccccn2)c1 67723110 VFVPUFKFNPLAKA-ZDUSSCGKSA-N 284.359 3.061 0 50 CGAA CCOC(=O)[C@@H](C)Sc1ncc(-c2ccccc2)cn1 1397676 KIZFKJLWMUKRQQ-LLVKDONJSA-N 288.372 3.187 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccn1 307543044 JOWLQHGZPMKODZ-UHFFFAOYSA-N 262.231 3.447 0 50 CGAA CCC1(C)CCN(Cc2cccc(C(=O)NC)c2)CC1 356596257 NEXQVQACJFNMCS-UHFFFAOYSA-N 274.408 3.058 0 50 CGAA Cc1cc(C(=O)N2C[C@@H](c3ccccc3C)C[C@@H]2C)[nH]n1 121084097 LYGZEULKXPOKNW-KBPBESRZSA-N 283.375 3.045 0 50 CGAA CCCc1ccc(CN2CC(n3nc(C)cc3C)C2)o1 215796458 HTRHAVLLEBLDEJ-UHFFFAOYSA-N 273.380 3.102 0 50 CGAA Cc1noc(C)c1[C@@H](C)Nc1nnc(C(F)(F)F)s1 154651047 HTIOFJHAZRGAIO-SCSAIBSYSA-N 292.286 3.335 0 50 CGAA CCOc1cc(/C=C/c2ccncn2)cc(Cl)c1O 157359299 OAWFKSCGDCWOMW-ONEGZZNKSA-N 276.723 3.405 0 50 CGAA CCOC(=O)[C@H](Cc1ccc(C(C)C)cc1)C(C)=O 41353601 SYNLKHBKWGMOFV-OAHLLOKOSA-N 262.349 3.121 0 50 CGAA Cc1occc1CNC(=O)N[C@@H]1C[C@H]1C1CCCCC1 608411466 HKZHYXXEWUPKQK-LSDHHAIUSA-N 276.380 3.356 0 50 CGAA CCOC(=O)[C@H](Oc1cccc(OC)c1)c1ccccc1 44124726 IOHXDSYGHRCYON-MRXNPFEDSA-N 286.327 3.378 0 50 CGAA O=C(O)[C@@H]1CCCCN1Cc1cccc(-c2ccccn2)c1 263396041 GQAGAWGOLPDZGJ-KRWDZBQOSA-N 296.370 3.188 0 50 CGAA COc1c(C)cnc(CN[C@H]2CC(C)(C)OC2(C)C)c1C 132614237 MCBKZSUNBGJUTM-AWEZNQCLSA-N 292.423 3.143 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cc(O)nc2ccccc12 245266949 KVKWDWUZQLVNNK-TYNCELHUSA-N 298.386 3.495 0 50 CGAA COC(=O)c1ccc(F)c(-c2ccccc2OC)c1 97757298 RAVYQGXKSJPARF-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA OCCn1nc(C2CCCC2)nc1CCCc1ccccc1 96151809 ZZVPVSNZCYCEPJ-UHFFFAOYSA-N 299.418 3.103 0 50 CGAA CCSc1ccccc1NC(=O)[C@@H](C)N1CCCC1 952868527 BAGXHEHOYKKPIJ-GFCCVEGCSA-N 278.421 3.221 0 50 CGAA CCOC(=O)C(C)(C)c1ccc(Br)cc1 76221592 XTSCLIBGCPXCLH-UHFFFAOYSA-N 271.154 3.290 0 50 CGAA in-vitro Cc1nccnc1[C@H](C)N[C@H](C)Cc1ccccc1F 187813536 NBUKIKUDOOYSES-YPMHNXCESA-N 273.355 3.206 0 50 CGAA CC(C)(C)c1csc(NC(=O)c2ccoc2)n1 407404 HAJWCPUUWYLSTF-UHFFFAOYSA-N 250.323 3.286 0 50 CGAA O=C(NCc1ccccc1)[C@H]1C[C@@H]1c1ccccc1 3157796 NTQWGHKRZKZVRL-CVEARBPZSA-N 251.329 3.107 0 50 CGAA Cc1ccc(C)c(/C=C2\N=C(c3ccco3)OC2=O)c1 445817 QXRPRBURTDBYOL-LCYFTJDESA-N 267.284 3.241 0 50 CGAA C[C@@H]1C(c2ccccc2)=[N+]([O-])[C@](C)(c2cccs2)N1O 15768207 KGTAFXKBQLSUQB-IAQYHMDHSA-N 288.372 3.014 0 50 CGAA COc1cccc(CCNCc2ccc(C)cc2)c1 19210411 UFEDDTQMJVOUJC-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA COc1ccccc1[C@H]1NCCc2c1[nH]c1ccccc21 19688762 MUMKUSWYWKUMKC-QGZVFWFLSA-N 278.355 3.412 0 50 CGAA biogenic Fc1cccc(N2CCSC2)c1C(F)(F)F 169725643 OCZPDQZMXOEBHE-UHFFFAOYSA-N 251.248 3.355 0 50 CGAA Cc1ccc(C)c(CC(=O)N2CCCC[C@H]2c2cn[nH]c2)c1 113892378 CUEMTHFCVPYSPC-KRWDZBQOSA-N 297.402 3.323 0 50 CGAA Nc1c(F)cc(Cl)cc1C(=O)N1Cc2ccccc2C1 252494062 NKBHJXJYPCKBGO-UHFFFAOYSA-N 290.725 3.217 0 50 CGAA Cc1cc2cc(NC(=O)N[C@H](C)c3nnc(C)o3)ccc2[nH]1 952879412 HYTIQZPHVVOCQA-SECBINFHSA-N 299.334 3.050 0 50 CGAA O=C(Nc1cnc(Cl)c(F)c1)N1CC[C@@H](C2CC2)C1 1875296681 IOGYAONIPIAUJN-SECBINFHSA-N 283.734 3.138 0 50 CGAA Oc1nc(/C=C/c2cncs2)nc2ccsc12 1875339691 UPHQWJGSPCNZPD-OWOJBTEDSA-N 261.331 3.024 0 50 CGAA CC[C@@]1(O)CCCN(C[C@H](O)c2cccc3ccccc23)C1 879313552 LNDSJNKKPZRUKE-RBUKOAKNSA-N 299.414 3.110 0 50 CGAA CCc1cc(=NC(=O)c2cc(C)nc3ccc(C)cc23)[nH]o1 2325735153 CSDWRUADILHOEX-UHFFFAOYSA-N 295.342 3.076 0 50 CGAA CCN1C[C@H](c2ccccc2)N=C1N(C)Cc1ccoc1 2325864063 FTMJCSFVSPZOPV-MRXNPFEDSA-N 283.375 3.144 0 50 CGAA CC(C)c1nccnc1NC(=O)c1ccc(C(F)F)o1 906427750 WHPJJEFIANYAFH-UHFFFAOYSA-N 281.262 3.383 0 50 CGAA CCc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 130517 LWWVNSLAZAYGFO-MRXNPFEDSA-N 283.327 3.028 0 50 CGAA O=C(CCN1CCCCCC1)Nc1ccc2c(c1)CCC2 176261 BJQBFGIYHKZZHW-UHFFFAOYSA-N 286.419 3.380 0 50 CGAA COc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1 285911 BZHNJIYGLDGGNL-UHFFFAOYSA-N 264.348 3.493 0 50 CGAA Fc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1 383157 QRJDRUNWKMWJFX-UHFFFAOYSA-N 286.291 3.252 0 50 CGAA CCNC(=O)Oc1cc(C)c(C)cc1Br 397676 AEKQQFSFLKUEEB-UHFFFAOYSA-N 272.142 3.174 0 50 CGAA COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1 512156 QZANMOLNKIESNI-UHFFFAOYSA-N 281.311 3.024 0 50 CGAA COc1cccc(CNc2nc3ccccc3n2C)c1OC 530701 YNZXCKFEZWUXGH-UHFFFAOYSA-N 297.358 3.203 0 50 CGAA Cn1ccc(CNC(=S)Nc2cccc3ccccc23)n1 611221 OHSZRCWITAAOQW-UHFFFAOYSA-N 296.399 3.060 0 50 CGAA Cc1cccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)c1 1461168 SAQNUAVTSQVGKG-LBPRGKRZSA-N 281.311 3.198 0 50 CGAA CSc1nc2cc(S(=O)(=O)C(F)F)ccc2s1 1713670 NCLPBQXAIOVFPV-UHFFFAOYSA-N 295.357 3.015 0 50 CGAA CN(c1ccccc1)c1nc2ccsc2c(=O)s1 2601975 MESMPGDSDNSESV-UHFFFAOYSA-N 274.370 3.486 0 50 CGAA CCCCCOC(=O)CCC(=O)OCCCCC 4353318 JYCRKSLWSLBYLT-UHFFFAOYSA-N 258.358 3.233 0 50 CGAA COC(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2 4627702 GYNIRUUVPAEFFE-UHFFFAOYSA-N 297.376 3.372 0 50 CGAA COc1ccccc1CCNC(=O)Nc1ccc(C)cc1 6741330 YDTBGVBFYNFCGH-UHFFFAOYSA-N 284.359 3.368 0 50 CGAA CCOc1cccc(NC(=O)COc2ccccc2F)c1 55767796 XDBCSNXHCLGCMG-UHFFFAOYSA-N 289.306 3.242 0 50 CGAA Cc1nc(CCN2CCC[C@H]2c2cccnc2)cs1 346973956 IRRMKMAIZMNAQG-HNNXBMFYSA-N 273.405 3.226 0 50 CGAA C[C@H](Cn1ccnc1)NCc1nc(-c2ccccc2)cs1 61680887 ABSJJRMEYARXHF-CYBMUJFWSA-N 298.415 3.185 0 50 CGAA COc1ccc(Cc2n[nH]c(N)c2-c2ccccc2)cc1 22170752 QKOCUGHRBQXMDX-UHFFFAOYSA-N 279.343 3.258 0 50 CGAA CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1 1399393 SURYOOCJKPJCFJ-UHFFFAOYSA-N 294.354 3.479 0 50 CGAA Cc1noc(-c2ccnc(N3CCC[C@H](C)CC3)c2)n1 77213662 CIMGWPJICPZLEE-NSHDSACASA-N 272.352 3.066 0 50 CGAA CCN(C(=O)c1ccc2ncoc2c1)[C@@H](C)C(F)(F)F 253416637 VWOUSXGHUANMIN-QMMMGPOBSA-N 286.253 3.241 0 50 CGAA CC(C)C[C@H](O)C1CCN(Cc2nccn2C(C)C)CC1 77407331 CHQJVBAYBQNFFW-INIZCTEOSA-N 293.455 3.083 0 50 CGAA Cc1ccc(OCCNC(=O)c2ccccc2)cc1C 72117382 LDLVATRNYPNOBD-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA Cn1c(N2CCC[C@@H]2c2cccnc2)nc2c(F)cccc21 373949065 DRSCCEBYKURJKE-CQSZACIVSA-N 296.349 3.449 0 50 CGAA O=C1CCCN1[C@H]1CCCN([C@@H]2C=CCCCCC2)CC1 606433208 WRJGRBSIHXEDQQ-SJORKVTESA-N 290.451 3.352 0 50 CGAA C[C@H](C(=O)Nc1cc(C2CCCC2)[nH]n1)c1cccnc1 174982761 JPXXSSLHLYVUQH-NSHDSACASA-N 284.363 3.205 0 50 CGAA Cc1cccc2c1N(C(=O)c1onc3c1CCCC3)CC2 611952727 BXKFFBQNEJUTAM-UHFFFAOYSA-N 282.343 3.065 0 50 CGAA CCc1nc(-n2nc(C)cc2C)c2cc(C)sc2n1 41090711 MDQRGVMHMUOZPB-UHFFFAOYSA-N 272.377 3.365 0 50 CGAA C[C@@H](CCc1c[nH]c2ccccc12)N1C[C@@H]2CC[C@H](C1)[C@H]2N 426739117 WCIFBVNRBHWVFY-AMVTXUCVSA-N 297.446 3.158 0 50 CGAA CCCSC(=S)S[C@](C)(C#N)CCC(=O)O 144766209 OJOMERYMNGUPLQ-JTQLQIEISA-N 277.436 3.295 0 50 CGAA Cc1cc(C(=O)Nc2ccnn2C2CCCC2)c(C)o1 247852821 WEJQLKSCNIADSG-UHFFFAOYSA-N 273.336 3.460 0 50 CGAA O=C(N[C@H]1C[C@@H]1c1cccc(F)c1)c1cccn1C1CC1 181077405 FWHXZONEIACCTA-CABCVRRESA-N 284.334 3.248 0 50 CGAA CC[C@@H]1CN(C(=O)Nc2ccccc2CSC)CCO1 184800769 OOHAVRUOZHVLAS-CYBMUJFWSA-N 294.420 3.192 0 50 CGAA C=C(OCC)c1ccc([N+](=O)[O-])cc1Br 382675642 PIFVSSHQKUAHLV-UHFFFAOYSA-N 272.098 3.365 0 50 CGAA Cc1nc(Cl)ccc1NC(=O)N[C@H](C)C(F)(F)F 288745254 GSLMMSGZAMUXPG-ZCFIWIBFSA-N 281.665 3.116 0 50 CGAA CC(=O)Nc1ccc(NC(=O)NCC2=CCCCC2)cc1 296405878 RJAAWUYJCHSNRS-UHFFFAOYSA-N 287.363 3.267 0 50 CGAA C[C@@H](CC(C)(C)c1ccccc1)Nc1nccc(=N)[nH]1 584892886 YZVRDESGGZVWCW-LBPRGKRZSA-N 270.380 3.057 0 50 CGAA Cc1noc(C)c1CN1C[C@H]2CCN(c3ccccc3)[C@H]2C1 685945170 LMTGWBHEPMICMK-QAPCUYQASA-N 297.402 3.002 0 50 CGAA CC(C)CC[C@H](C)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 244641259 GMJNVAYGMAZLDL-ABHFOFMRSA-N 265.441 3.340 0 50 CGAA CCCC[C@@H](C)C(=O)NCc1cccc(C(C)=O)c1 408517207 COYMMQCSVYEMNQ-GFCCVEGCSA-N 261.365 3.332 0 50 CGAA CCC[C@@]1(COC)CCCN1C(=O)c1cccc(F)c1F 170615515 VJDBNYQNDPGDDP-INIZCTEOSA-N 297.345 3.386 0 50 CGAA CC(C)n1cc(NC(=O)c2cc3ccccc3cc2N)cn1 170620285 LREZKENYHZIJGK-UHFFFAOYSA-N 294.358 3.452 0 50 CGAA CN(C)C(=O)CCCOc1ccc(Cl)c2cccnc12 191572256 BQCRGBPRNUBVFX-UHFFFAOYSA-N 292.766 3.135 0 50 CGAA Cc1cnc(CCN[C@H](C)c2cccc(O)c2)s1 194901529 HOBXVSBZQRXKMR-LLVKDONJSA-N 262.378 3.050 0 50 CGAA Cc1cc(C)nc(CN(C)Cc2nc(C)c(C)s2)c1 1506426477 HJPKRAVDBIEFAY-UHFFFAOYSA-N 275.421 3.404 0 50 CGAA CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1 472782 ONMIXKXTPKQWAZ-UHFFFAOYSA-N 256.305 3.364 0 50 CGAA Cc1cc(OCC(=O)NC2CCCCC2)ccc1Cl 455385 VJJUCFMNJSCKCM-UHFFFAOYSA-N 281.783 3.476 0 50 CGAA O=C(NC[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 3136935 CNKASIVLMGMSGJ-NSHDSACASA-N 288.269 3.006 0 50 CGAA CC[C@H](C)NC(=O)CSc1ccc2ccccc2n1 5626921 YAOBYEJJEHDJIT-NSHDSACASA-N 274.389 3.242 0 50 CGAA C[C@H](NC(=O)c1cc(Cl)ccc1Cl)[C@@H]1CCCO1 12383312 WFAGSUOYMAWPOD-UFBFGSQYSA-N 288.174 3.291 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(C)ccc1C 13326507 INMQQPKRVLRMID-UHFFFAOYSA-N 258.321 3.415 0 50 CGAA COc1cccc(C(=O)N2C[C@H]3CCC[C@@H](C3)C2)c1F 334186499 GKWCNWBWSNZXTA-RYUDHWBXSA-N 277.339 3.097 0 50 CGAA Cc1ccc(-c2nccn2[C@H]2CCCN3CCC[C@@H]23)o1 1875244885 YPXYLWVYGDYLIB-KBPBESRZSA-N 271.364 3.251 0 50 CGAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)O)ccc21 161664 AHTNGRMQJZPRNL-UHFFFAOYSA-N 272.226 3.334 0 50 CGAA in-vitro O=C(c1ccco1)N1CCC(NCC2CCCCC2)CC1 237901831 MOVSYQJTOLWRQC-UHFFFAOYSA-N 290.407 3.054 0 50 CGAA CC(C)C(=O)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 264592523 HCTSEMKLTBWENX-HNNXBMFYSA-N 295.810 3.268 0 50 CGAA CCc1ncc(CNC(=O)c2ccccc2C2CCC2)o1 821830561 FVVGPQJVWVWPBX-UHFFFAOYSA-N 284.359 3.435 0 50 CGAA OCc1cccc(-c2ccc(F)c3nc(O)ccc23)c1 1875325468 YLGYPRLVPNMIAG-UHFFFAOYSA-N 269.275 3.239 0 50 CGAA CC1(C)CCc2nnc(Cc3c[nH]c4ccccc34)n2C1 1775984951 BVLZHLMTRKHKEV-UHFFFAOYSA-N 280.375 3.323 0 50 CGAA CC(C)(CNc1nccnc1C(F)F)c1ccncc1 714276067 XVKFVWLERBJORG-UHFFFAOYSA-N 278.306 3.199 0 50 CGAA CC/C(C)=C/CCN1C(=O)[C@]2(CCNC2)c2ccccc21 2100534215 YIFWXSPLRQPWGY-XPUDNMOSSA-N 284.403 3.011 0 50 CGAA C[C@@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1ccccc1 16310543 DJNUOWBCMFAIHY-APWZRJJASA-N 281.399 3.416 0 50 CGAA O=C(NC(=S)Nc1ccc(Cl)cc1F)c1ccco1 174097 IHDAKJOAMFQSQW-UHFFFAOYSA-N 298.726 3.199 0 50 CGAA O=C(NC1CC1)c1cc(-c2ccccn2)nc2ccccc12 217354 QOPVQFBKBKKNHS-UHFFFAOYSA-N 289.338 3.189 0 50 CGAA Cc1cc(C)c2oc(-c3ccco3)c(O)c(=O)c2c1 1788344 RAGKINKWHKNNIW-UHFFFAOYSA-N 256.257 3.375 0 50 CGAA COP(=O)(OC)Oc1ccc(SC)c(C)c1 2033887 ZNRZGJAHNMGWQN-UHFFFAOYSA-N 262.267 3.497 0 50 CGAA in-vitro O=C1CCc2ccccc2CN1Cc1cc(C2CC2)on1 2356144753 KVMQGGKJOCHKBG-UHFFFAOYSA-N 282.343 3.027 0 50 CGAA Cc1cc(Cl)ccc1OCCCc1nnc(S)n1C 2536721 QKPQQUNHODTMSM-UHFFFAOYSA-N 297.811 3.077 0 50 CGAA CCCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1 2830743 UNRKDXDNBIUCMJ-UHFFFAOYSA-N 296.370 3.469 0 50 CGAA CCCCC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1 2857306 LABPQYOLCWKUBF-UHFFFAOYSA-N 288.391 3.488 0 50 CGAA CCN(CC)CCOCCOc1ccc(Cl)cc1 4989590 XBNWFHPIFZKBKZ-UHFFFAOYSA-N 271.788 3.077 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2ccccc2F)c1 6700180 IYRZGUMDWLNZLR-UHFFFAOYSA-N 259.284 3.482 0 50 CGAA CCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 8747655 BYXIGGCYZGQECY-UHFFFAOYSA-N 294.398 3.211 0 50 CGAA CCc1cc(C(=O)Nc2cccc(Cl)c2)no1 20191986 ZZPQYODJXCDFJB-UHFFFAOYSA-N 250.685 3.143 0 50 CGAA CCc1c(C)nc2cc(-c3cccs3)nn2c1O 100837430 PJPNMOUVUPBKGD-UHFFFAOYSA-N 259.334 3.034 0 50 CGAA Cc1ccc(COc2ccc(CCCO)cc2)cc1 3883513 VCGBLTKXKLQXIE-UHFFFAOYSA-N 256.345 3.499 0 50 CGAA CC(C)N1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1 22587968 PZEZSOQEPIUOAT-CVEARBPZSA-N 250.430 3.124 0 50 CGAA CCCCc1nc(-c2nccn2[C@@H](C)Cn2cccn2)c[nH]1 67712565 DKABXSAOZBFUKM-ZDUSSCGKSA-N 298.394 3.074 0 50 CGAA CN(Cc1ccsc1)Cc1ccc(-c2cc[nH]n2)o1 67678557 TTWVXTYWEGOPDA-UHFFFAOYSA-N 273.361 3.363 0 50 CGAA COc1cc(CN(C)Cc2ncccc2C)cc(OC)c1 65527018 HGCQTZVPDQMRPW-UHFFFAOYSA-N 286.375 3.039 0 50 CGAA Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1 4023713 CSUYOKDMHBGZGF-UHFFFAOYSA-N 286.400 3.249 0 50 CGAA Cn1ccc(C(=O)N2CCC[C@H]2c2ccccc2Cl)n1 36619751 WFOUSWQIMMNPNE-AWEZNQCLSA-N 289.766 3.051 0 50 CGAA c1ccc(-c2csc(N3C[C@H]4[C@@H]5CC[C@@H](O5)[C@H]4C3)n2)cc1 72127273 DLHYGSAOBJAGAH-UPUJQMMVSA-N 298.411 3.424 0 50 CGAA O=C(OCc1ccccc1)[C@H]1CCN1Cc1ccccc1 38303887 HHQUCAZMLJBLSH-QGZVFWFLSA-N 281.355 3.004 0 50 CGAA Cc1nccc(N(C)[C@@H]2C[C@@H](Oc3ccccc3)C2(C)C)n1 239352329 ABSRFNCGKAPFBO-HZPDHXFCSA-N 297.402 3.467 0 50 CGAA C[C@H]1c2ccccc2CCN1c1nnc(C(F)F)o1 335077741 VVAQDCIHQASFJQ-QMMMGPOBSA-N 265.263 3.131 0 50 CGAA C/C=C/CC(=O)N1CCC(Oc2cccc(C)c2)CC1 222868145 ULIIBJIAOLATQL-ONEGZZNKSA-N 273.376 3.331 0 50 CGAA CC(C)(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(O)cc1 49548921 KSOHAHFGAVRCEH-LBPRGKRZSA-N 285.347 3.467 0 50 CGAA CC(C)Oc1ncc(Cl)cc1Br 90413107 TZECCSHCCWKPQR-UHFFFAOYSA-N 250.523 3.285 0 50 CGAA Clc1cccc(CCc2nc([C@H]3CCOC3)no2)c1 96138428 LSSOWGHOQGOOBR-NSHDSACASA-N 278.739 3.012 0 50 CGAA CC(C)(C)OC(=O)[C@H]1N[C@@H]1c1ccc(C(F)(F)F)cc1 95830025 DDSDSDHFCWJEOX-MNOVXSKESA-N 287.281 3.060 0 50 CGAA CC(C)[C@@H]1CN(c2nc3ccccc3s2)C[C@H]1N(C)C 95362935 XKAQVTBCCHFRTC-GXTWGEPZSA-N 289.448 3.319 0 50 CGAA CC(C)SCC(=O)NCCCc1ccccc1F 526039966 CBKYJDBGOFVWRP-UHFFFAOYSA-N 269.385 3.016 0 50 CGAA CN(CCCc1cccnc1)[C@H](c1ccccn1)C1CC1 252485492 GWPATNHGZGWJRT-SFHVURJKSA-N 281.403 3.492 0 50 CGAA Clc1ccccc1C1(N[C@@H]2CCCOC2)CC1 534587710 NVDKEJARCKZRLN-LLVKDONJSA-N 251.757 3.098 0 50 CGAA Cc1cnc(CNC[C@]2(c3ccccc3)CC2(C)C)[nH]1 663366522 IRHGJHKXOVQMEB-KRWDZBQOSA-N 269.392 3.176 0 50 CGAA CC(C)(C)N1CC[C@@H](CNc2nncc3ccccc23)C1 821740604 VQLVZJMCNNPAEZ-ZDUSSCGKSA-N 284.407 3.162 0 50 CGAA CC1(C)OC(=O)Nc2cc(Br)ccc21 45328875 STVSVQWHHDPUEX-UHFFFAOYSA-N 256.099 3.246 0 50 CGAA in-vitro Cc1cc(C(=O)N[C@H]2CCc3cc(F)ccc32)c(C)[nH]1 170591948 GAAGHELAZAJSAY-HNNXBMFYSA-N 272.323 3.188 0 50 CGAA CCc1nc(C)ccc1OCc1nnc(C(C)C)o1 170608230 SXGPAJAPJFFJGW-UHFFFAOYSA-N 261.325 3.038 0 50 CGAA OCC[C@@H](N[C@H]1CCc2ccc(F)cc21)c1ccco1 186528874 BPBHIXVQMSRTTO-LSDHHAIUSA-N 275.323 3.119 0 50 CGAA Cc1noc2ncnc(NC[C@@H]3CCCc4ccccc43)c12 684192930 IYUOOXUEVQONHZ-ZDUSSCGKSA-N 294.358 3.458 0 50 CGAA Cc1cc(NC(=O)Nc2ccccc2CC(F)(F)F)[nH]n1 192272395 UAPLZPFFWQVKHS-UHFFFAOYSA-N 298.268 3.467 0 50 CGAA C[C@H](c1nccs1)S(=O)(=O)C[C@@H]1CC[C@H]2C[C@@H]2C1 1615550622 LGRDYYKFIVHZLM-WYUUTHIRSA-N 285.434 3.055 0 50 CGAA Cc1cc(C)n(C[C@H](C)NC2(Cc3ccccc3)CC2)n1 1506427214 VPLHJSFIJRWEQN-HNNXBMFYSA-N 283.419 3.253 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)Nc1ccc(Br)cc1 6338781 LZRQMJUXGDPCAZ-XCBNKYQSSA-N 254.127 3.044 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1 12138727 DHAYUZBWJCTCFK-UHFFFAOYSA-N 289.379 3.489 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)cc2C)c(OC)c1 13325454 UPKNOAXEPRPPQL-UHFFFAOYSA-N 289.306 3.404 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(C)cc1 13327680 WZQOAGANSCAFBL-LLVKDONJSA-N 272.348 3.345 0 50 CGAA COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1 432760 RKTVXHGEEKIGGJ-UHFFFAOYSA-N 267.332 3.330 0 50 CGAA C[S@](=O)Cc1noc(-c2ccccc2CC(C)(C)C)n1 904008206 HTKPBLYMECYXOE-FQEVSTJZSA-N 292.404 3.204 0 50 CGAA C[C@@H]1CN(C(=O)c2cnc(C(C)(C)C)nc2)C(C)(C)C1 806989241 BFRQYPQBRGBFMK-NSHDSACASA-N 275.396 3.035 0 50 CGAA O=C(NC[C@@H]1C[C@H]1C1CCC1)N[C@H]1CCCSCC1 2325780824 RLOFLNCSLFLMQR-IHRRRGAJSA-N 282.453 3.008 0 50 CGAA c1cnc2c(SC[C@@H]3CCOCO3)cccc2c1 32596 IPHXGRCLNDAXBR-LBPRGKRZSA-N 261.346 3.090 0 50 CGAA Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 42239 ZRMUHRWNDDQVEX-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA biogenic CCNc1ccccc1-c1nc2ccccc2[nH]c1=O 115899 TWXKVWQCDBZHHE-UHFFFAOYSA-N 265.316 3.022 0 50 CGAA COC(=O)[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12 184643 JLQPDVREPCZMEG-OLZOCXBDSA-N 283.327 3.106 0 50 CGAA biogenic CC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@@H](C(=O)O)C1 184658 NTBMZRJTZGTJRB-KGLIPLIRSA-N 258.317 3.317 0 50 CGAA Cc1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2C)c1 200708 QLUQEDIQMLWFIA-ZDUSSCGKSA-N 293.370 3.373 0 50 CGAA CCOCCCNC(=O)c1ccc(C(C)(C)C)cc1 2818721 KHNKGTUMWMHZBS-UHFFFAOYSA-N 263.381 3.141 0 50 CGAA Cc1ccc(CC(=O)Nc2cc(F)ccc2F)cc1 6698258 DXEWBSYMMVWXOS-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA CN(Cc1ccccc1Cl)C(=O)[C@H]1CC1(C)C 133508435 KMQNZXMLKVFTCX-LLVKDONJSA-N 251.757 3.345 0 50 CGAA COC(=O)[C@H]1C[C@@]2(C)CC[C@@]1(OCC(C)C)C[C@H]2C 104299222 OTGRMRUAZPRCJS-RRCSTGOVSA-N 268.397 3.417 0 50 CGAA CC(C)C1(C)CCN(C(=O)CCc2cncs2)CC1 347459225 OSVJUXOIIDMNAW-UHFFFAOYSA-N 280.437 3.360 0 50 CGAA COC[C@H](C)C(=O)N1CCCCC[C@H]1c1ccccc1 171455181 TVOAQKANOJNCJJ-HOCLYGCPSA-N 275.392 3.413 0 50 CGAA COCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1C 25310047 KENWVVAAZKYOJX-QGZVFWFLSA-N 296.370 3.208 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)C(=O)c1ccccc1 65375178 PXIUWJPOOBPLKH-FMIVXFBMSA-N 293.366 3.431 0 50 CGAA CCCOc1cccc(CSc2nnc(CC)[nH]2)c1 253426138 YGNOILDYHAZBKM-UHFFFAOYSA-N 277.393 3.448 0 50 CGAA Brc1cncc2cncc(Br)c12 142818928 FUNMVWWDTRHNLZ-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA Fc1ccc(Cn2nnnc2-c2ccc(Cl)cc2)cc1 4735856 LYYHHAIPJZHBAD-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA COc1ccc(CNC(=O)OC(C)(C)C)cc1Cl 123482127 PXSKEFUGVLYCOV-UHFFFAOYSA-N 271.744 3.373 0 50 CGAA O=C(O)[C@@]12CCC[C@H]1CN(Cc1cc3ccccc3o1)C2 262193955 RKZZRIZEJYGQLE-SUMWQHHRSA-N 285.343 3.120 0 50 CGAA CN1CCC[C@@H](NCc2cscn2)c2ccccc21 334580959 QLVCVYOMPVKGRX-CQSZACIVSA-N 273.405 3.204 0 50 CGAA Cc1cncc(CN2CCC[C@](O)(c3ccccc3)CC2)c1 377685101 XTZBIOCADDHOML-LJQANCHMSA-N 296.414 3.264 0 50 CGAA O=c1c2ccsc2ncn1Cc1ccc2ncccc2c1 42926137 QQTIBWDGVDAOOH-UHFFFAOYSA-N 293.351 3.055 0 50 CGAA Cc1cc(NC(=O)N2CCC(C)(C)C2)ccc1F 176119828 FLDFPIZBEGDHPV-UHFFFAOYSA-N 250.317 3.398 0 50 CGAA CC(C)COc1ccccc1-c1nc(N(C)C)ns1 426722711 VKMOPUIQHFSGKX-UHFFFAOYSA-N 277.393 3.306 0 50 CGAA Cc1ccc([C@@]2(C(=O)NCc3ncc(C)[nH]3)CC2(C)C)cc1 426662094 KHVYUIFOPXAHAE-GOSISDBHSA-N 297.402 3.011 0 50 CGAA c1ccc(-c2nnc(N3C[C@H]4CC[C@H]3C4)n2CC2CC2)cc1 612553849 WXWMKKCZJYABON-HOCLYGCPSA-N 294.402 3.344 0 50 CGAA CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C1CCCCCC1 177822330 DQWKUYCOZMGRTN-CVEARBPZSA-N 278.440 3.042 0 50 CGAA C/C=C(\C)c1nc(C2(NC(=O)OC(C)(C)C)CCC2)no1 179093813 DEOQEAAKPVJXCH-UXBLZVDNSA-N 293.367 3.397 0 50 CGAA Cc1nc(CCCNc2nnc(C3CC3)o2)sc1C 95371800 UYYIMTZLAICBGW-UHFFFAOYSA-N 278.381 3.065 0 50 CGAA CCN(CC)CC(=O)OC[C@@H]1[C@H](C)C=C(C)C[C@H]1C 239426025 VPZWLSLNRAQCSM-RBSFLKMASA-N 267.413 3.110 0 50 CGAA CCC1=NO[C@@H](CN(C)Cc2ccc3ccccc3n2)C1 240499913 NOPWONFXSLSYOM-MRXNPFEDSA-N 283.375 3.222 0 50 CGAA Cc1cccc(C[n+]2cnn(Cc3ccccc3Cl)c2)c1 252494257 NPXJHAFXAFBYPQ-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA CCOC(=O)Cc1cc(Cl)cc(Cl)c1F 263623564 INOMZEOAWKUVIT-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA C[C@@H](NC(=O)N1CC(c2ccncc2)C1)C1CCCCC1 534639392 BAEJFQLPEJBLDL-CYBMUJFWSA-N 287.407 3.159 0 50 CGAA CN(Cc1cccc(OC2CCCC2)c1)CC1(C)COC1 628423424 UBGSZIOIIFFQIQ-UHFFFAOYSA-N 289.419 3.476 0 50 CGAA CCn1c(NCc2ccn(C)n2)nc2cc(Cl)ccc21 274248437 HOVMAUFJVZINPR-UHFFFAOYSA-N 289.770 3.055 0 50 CGAA CN[C@H]1CCCN(C(=O)c2sc3ccccc3c2C)C1 133470291 YULDGYOCVIPNQT-LBPRGKRZSA-N 288.416 3.034 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)[C@@H]1CCOC1 952860111 FBFDCOZLXYIFAT-SNVBAGLBSA-N 283.755 3.104 0 50 CGAA CCc1cc(CN[C@H](C)c2ccccc2-n2cccn2)n[nH]1 952966834 FHRVXWDNFHQCQW-CYBMUJFWSA-N 295.390 3.009 0 50 CGAA COc1cc(OC)c(NC(=O)C2(C)C[C@H]3C[C@@H]3C2)cc1F 410558101 NSCIHTZTPTXDCO-NXEZZACHSA-N 293.338 3.218 0 50 CGAA CCN(Cc1ncc(-c2ccc(OC)cc2)o1)CC(F)F 170594772 PHRXTWPOFIZMQF-UHFFFAOYSA-N 296.317 3.437 0 50 CGAA C[C@H]1c2c(F)cccc2CCN1C(=O)C1=CCCC1 170665190 VEUHOFDLANVCCL-NSHDSACASA-N 259.324 3.382 0 50 CGAA CCOC1CC(CN[C@H](C)[C@@H](c2ccccc2)N(C)C)C1 585117275 XDJOSRUCEMAXMU-RYKRPPSOSA-N 290.451 3.083 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)NC1CCCCC1 438141 HQVSNOWNCCVLAB-UHFFFAOYSA-N 281.783 3.476 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cc(CC(C)C)no3)C[C@H]2C1 216404490 POENUVLMLAINPT-UONOGXRCSA-N 288.391 3.301 0 50 CGAA Cc1nc(CN[C@H]2CCCC23CCOCC3)c(C)s1 225726686 BTSXBESCQVBKKR-AWEZNQCLSA-N 280.437 3.199 0 50 CGAA CC1(C)[C@H](NCc2ccc(F)cc2)[C@H]2CCCO[C@H]21 230267432 ONGQGGNJMHLXFX-RBSFLKMASA-N 263.356 3.119 0 50 CGAA COc1ccccc1OC/C=C/CN1CCC(C)CC1 16624130 HFCWBTHOUQLWLB-AATRIKPKSA-N 275.392 3.362 0 50 CGAA COC(=O)c1ccc(CNc2ccc(F)c(F)c2)cc1 4985565 JNUZROPWSOQYEZ-UHFFFAOYSA-N 277.270 3.364 0 50 CGAA CC[C@H](C)C[C@H](C)NC(=O)CCc1ccc(C(=O)O)cc1 263548642 VIKBZOLXXRMAHM-STQMWFEESA-N 291.391 3.258 0 50 CGAA Cc1cccc(CCCN2C[C@@]34CCC[C@]3(CN(C)C4)C2)c1 1875281645 MXLKTOFIZJKHRX-PMACEKPBSA-N 298.474 3.345 0 50 CGAA Cc1cn(C)c2cc(OC[C@H]3C[N@]3CC(C)C)ccc12 1875379703 UYRNUFGHUSZRKG-KUHUBIRLSA-N 272.392 3.206 0 50 CGAA C[C@H](NCc1ccc(N2CCCC2)cn1)[C@@]1(C)CC1(F)F 1875404392 HQOJBGQGVAZTTN-SWLSCSKDSA-N 295.377 3.205 0 50 CGAA Cc1c(NCc2cccc3c2OC(C)(C)C3)cnn1C 181971976 LCLQUIFDDWONHD-UHFFFAOYSA-N 271.364 3.054 0 50 CGAA CC[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 30476 HSBGEUFQPXZEJW-GFCCVEGCSA-N 280.799 3.035 0 50 CGAA O=C(NCc1cccnc1)c1cc(Cl)ccc1Cl 60722 LLGJSSOJVXVCIV-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA C[C@H]1CCCCN1C(=O)c1ccc(Br)cc1 75743 JONHPMAFVHSTQD-JTQLQIEISA-N 282.181 3.464 0 50 CGAA Cn1c2c(c3cc(Br)ccc31)CCCC2=O 97306 SKCOAJQVJZTOEY-UHFFFAOYSA-N 278.149 3.460 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1NC(=S)Nc1ccccc1 305008 GUHFHYVLZXGTNK-VXGBXAGGSA-N 263.410 3.151 0 50 CGAA Cc1nc2n(C)c3ccccc3n2c1C(=O)c1cccs1 432238 VZLZUBNAADJTKD-UHFFFAOYSA-N 295.367 3.427 0 50 CGAA CCN(CC)C(=O)c1ccc(NC(=O)c2ccccc2)cc1 466052 NDLVQZZGFJFGAP-UHFFFAOYSA-N 296.370 3.421 0 50 CGAA CC(C)(C)CC(=O)N1CCN(c2ccc(Cl)cc2)CC1 1021577 FJENJBVFAPJZPS-UHFFFAOYSA-N 294.826 3.425 0 50 CGAA COc1ccc(C(C)=O)cc1OCc1ccccc1 1740632 KENKREVUSRTHDA-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA in-vitro CC1=C[C@@H](C)C(=O)N(CCCN2CCCCC2)C(C)=C1 2039335 ZLJVZJCYDIVNIN-OAHLLOKOSA-N 276.424 3.191 0 50 CGAA CCCOc1ccc(C(=O)NCCc2ccccc2)cc1 2830060 YDWPHFIHGDNAQY-UHFFFAOYSA-N 283.371 3.448 0 50 CGAA ClC1=C(Cl)C2(OCCO2)C(Cl)=C1Cl 3137071 DXQQKKGWMVTLOJ-UHFFFAOYSA-N 261.919 3.122 0 50 CGAA COc1cccc(CNCc2ccc(F)c(F)c2)c1OC 4996970 GSEGJKFKRLADKL-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA Cc1cc(C)c(-c2nc3ncccn3c2C=O)cc1C 6658365 YRJPHDJGAUBDDC-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2nccs2)c1 6704106 ABOWGNYRKSRMHR-NSHDSACASA-N 276.361 3.166 0 50 CGAA COc1cccc([C@H](C)NC(=O)[C@@H](C)Oc2ccccc2)c1 6741005 RCTQDCGAVJYTPG-UONOGXRCSA-N 299.370 3.340 0 50 CGAA CC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(F)(F)F 412274054 BNMDMSYSIRRJHO-WOPDTQHZSA-N 271.282 3.247 0 50 CGAA COc1ccccc1C(=O)NC[C@@H](C)c1ccccc1 8748106 KOHPAGMLOIKMKY-CYBMUJFWSA-N 269.344 3.229 0 50 CGAA O=C(Nc1ccccc1F)[C@H]1COc2ccccc2C1 8843799 ZZZUOJADRMUBSG-GFCCVEGCSA-N 271.291 3.016 0 50 CGAA O=C1CC[C@]2(c3ccccc3)Nc3ccccc3CN12 9937097 SOKNRZIPTGSPIZ-KRWDZBQOSA-N 264.328 3.088 0 50 CGAA biogenic CCCc1cc(O)n2nc(-c3ccc(F)cc3)cc2n1 100651115 VPROUXXZVUTENW-UHFFFAOYSA-N 271.295 3.194 0 50 CGAA O=C(O)CCCN1Cc2ccccc2[C@H](c2ccccc2)C1 116346299 ZKJQYHNRHLDRNT-SFHVURJKSA-N 295.382 3.499 0 50 CGAA CC[C@@H]1C[C@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 351154843 MQTPRAWNLJYAHV-LDYMZIIASA-N 254.293 3.078 0 50 CGAA CNC(=O)CC1CCN(CC[C@H](C)c2ccccc2)CC1 65503395 ZXQLIUJUWOVRSS-HNNXBMFYSA-N 288.435 3.028 0 50 CGAA CC(C)CCC[C@H](C)CCOC(=O)CN1CCCC1 2370943 YUHONZLMSQQDQT-HNNXBMFYSA-N 269.429 3.478 0 50 CGAA CCn1cc(C(=O)Nc2ccccc2C(C)C)cn1 2761912 ILIZCJAPJNFUKE-UHFFFAOYSA-N 257.337 3.279 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1cc2cc(F)ccc2n1C 216531696 BHRBCGSWTQPLLW-CYBMUJFWSA-N 272.323 3.108 0 50 CGAA FC(F)(F)c1cccc(N2CCCO[C@H]3CCC[C@H]32)n1 230275176 YXGVFBQEEVAFKX-MNOVXSKESA-N 286.297 3.248 0 50 CGAA c1cncc(Nc2nncn2CC2CCCCCC2)c1 253428863 LKNQCMVOGXOMSP-UHFFFAOYSA-N 271.368 3.387 0 50 CGAA O=C(CCc1ccc(F)cc1)N1CCC[C@@H]1C1CC1 363475613 QCIPJMRFPLGBTM-OAHLLOKOSA-N 261.340 3.159 0 50 CGAA Cc1noc(-c2ccc(N3CC[C@@H](CC(C)C)C3)nc2)n1 363305502 RNAIAIQMFBQZOI-ZDUSSCGKSA-N 286.379 3.312 0 50 CGAA CC(C)(C)c1ccc(I)c(N)c1 36532892 BHVVOLYRVNAMRP-UHFFFAOYSA-N 275.133 3.171 0 50 CGAA O=C(Nc1ccncc1)N1CC[C@@H](Cc2ccc(F)cc2)C1 124893192 KLCHNUSXTKSFNY-AWEZNQCLSA-N 299.349 3.317 0 50 CGAA CCOc1ccc(CN(C)Cc2ncc[nH]2)cc1Cl 216452984 XDGWSGNUFGCZCO-UHFFFAOYSA-N 279.771 3.094 0 50 CGAA O=C(Nc1ccc(O)cc1)c1snnc1-c1ccccc1 36364908 KKTRCRFHYITQBX-UHFFFAOYSA-N 297.339 3.163 0 50 CGAA O=C(NCc1cccnc1)N1CCC[C@@H](c2ccccc2)C1 336128246 YEKGEDYYUMJILK-QGZVFWFLSA-N 295.386 3.171 0 50 CGAA C[C@@H](O)c1cnc(CN(C)C2CCC(F)(F)CC2)s1 606443460 KURAELZVNUDPHJ-SECBINFHSA-N 290.379 3.206 0 50 CGAA NC(=O)c1ccccc1CCCCOCc1ccccc1 82087101 XLLFCNCPRIPYJO-UHFFFAOYSA-N 283.371 3.325 0 50 CGAA CCCc1ncc(-c2ccc([C@H](C)N3CCOCC3)cc2)[nH]1 426734008 MBJUARGQFICQHG-AWEZNQCLSA-N 299.418 3.422 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccnc(Cl)c1 239722356 CCLPZPFYINXOKL-JFGNBEQYSA-N 266.772 3.290 0 50 CGAA CCc1ccc(C(=O)NCc2csc(C(C)C)n2)[nH]1 426552247 DREMWLUROWIKEF-UHFFFAOYSA-N 277.393 3.087 0 50 CGAA COc1c(C)cc(-c2c(N3CCCC3)cnnc2O)cc1C 426661158 BQKAKALCBIEVBK-UHFFFAOYSA-N 299.374 3.075 0 50 CGAA Cc1cc(CNc2cc(C(C)C)ncn2)cc(C)n1 95383975 NRLXQWLCFJLWAH-UHFFFAOYSA-N 256.353 3.224 0 50 CGAA CC(C)Nc1ccc(-c2ccccc2CN(C)C)nn1 97674423 YYWUDEMCZCIIIO-UHFFFAOYSA-N 270.380 3.026 0 50 CGAA CC[C@@H](C)CC(=O)N1[C@H](C(=O)O)CC[C@H]1c1ccccc1 621589182 PTBNYWQDVYZVEC-SNPRPXQTSA-N 289.375 3.240 0 50 CGAA O=Cc1cc(Br)cc(F)c1Br 263625073 WMIQAUBEAYWJIX-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA C[C@@H]1Cc2cc(NC(=O)c3cccn3C3CC3)ccc2O1 822512827 KVKKCACDLMHTBQ-LLVKDONJSA-N 282.343 3.399 0 50 CGAA CC(=O)Nc1cc(N)cc(C)c1OCc1ccc(F)cc1 584904542 XTSAQFHGCBVPMB-UHFFFAOYSA-N 288.322 3.254 0 50 CGAA Brc1csc(CN2CCCCC2)c1 43686971 IXLJUIFGMRWSPM-UHFFFAOYSA-N 260.200 3.497 0 50 CGAA in-vitro CCc1nc(COC(=O)C2C(C)(C)C2(C)C)cs1 746085137 GJHDPIAFGVZWRY-UHFFFAOYSA-N 267.394 3.431 0 50 CGAA Cc1cc(-n2cccn2)ccc1NC(=O)NCc1ccco1 170608295 RZCYAMYGNCXHOT-UHFFFAOYSA-N 296.330 3.095 0 50 CGAA Cc1nc(C(=O)Nc2ccccc2N(C)C(C)C)c(C)o1 408522131 DHSLEFHMEUBPBT-UHFFFAOYSA-N 287.363 3.388 0 50 CGAA COc1ccc([C@H](C)N[C@@H]2C=C[C@H](CO)C2)c2ccccc12 170074674 IJQUOXCPMARBHK-SOUVJXGZSA-N 297.398 3.436 0 50 CGAA O=C(c1ccoc1)N(CC(F)F)c1ccc(F)cc1 193856728 VTGIOJUFRASCLQ-UHFFFAOYSA-N 269.222 3.331 0 50 CGAA C[C@H](NCc1cccc2c1OC(F)(F)O2)c1cscn1 569379778 QRPLRMLVVOHUBM-QMMMGPOBSA-N 298.314 3.315 0 50 CGAA CCc1cccc(N(C)C(=O)Nc2cccc(C(N)=O)c2)c1 1622755712 GRZFGIAVPJKSIB-UHFFFAOYSA-N 297.358 3.016 0 50 CGAA COc1cccc(-c2ccc3nc(O)cc(C(=O)O)c3c2)c1 1506421657 KRAPGEZVRKDHBZ-UHFFFAOYSA-N 295.294 3.314 0 50 CGAA Cc1cnn(C2CCCC2)c1NC(=O)C1CC=CC1 1529179473 YOIFLJQGFOYKRU-UHFFFAOYSA-N 259.353 3.211 0 50 CGAA Cc1noc(NC(=O)[C@H](C)n2cccn2)c1-c1ccccc1 1529187650 XAYFXYZSZDIQBW-LBPRGKRZSA-N 296.330 3.046 0 50 CGAA O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 460042 VDXVALVOGQAVKM-FPYGCLRLSA-N 299.301 3.249 0 50 CGAA CCN(C[C@H]1CCCCO1)c1cnc2ccccc2n1 1529155295 QFTJDCJDIWCNJT-CYBMUJFWSA-N 271.364 3.025 0 50 CGAA NC(=O)c1cccc(OCc2ccccc2Cl)c1 6702938 SNARMBKKLJSFBG-UHFFFAOYSA-N 261.708 3.018 0 50 CGAA C[C@@H](c1ccncc1)N(C)Cc1nc2ccccc2[nH]1 67947446 RICIKBCVNZKFFQ-LBPRGKRZSA-N 266.348 3.151 0 50 CGAA COc1ccc(C[C@@H](C)NC2CCSCC2)cc1OC 134447215 ZDRNWLRWMNXHSS-GFCCVEGCSA-N 295.448 3.120 0 50 CGAA CCCC(=O)Nc1ccc(Cc2ccncc2)cc1 5046983 IPOYWVSXPZCUSS-UHFFFAOYSA-N 254.333 3.411 0 50 CGAA CC(=O)Nc1c(Cl)cc(Cl)c(O)c1Cl 5856492 DBUHHNIMGSEHSU-UHFFFAOYSA-N 254.500 3.311 0 50 CGAA Cc1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)c(C)c1 5968043 PRYBYAYBIFXKDM-AEFFLSMTSA-N 299.414 3.394 0 50 CGAA CCOc1ccc(CN2CCN(C3CCCC3)CC2)cc1 19359821 KSHMLZIJNLIQMN-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA C[Si](C)(C)c1ccc([C@@H](O)c2ccccc2)cc1 169815970 YEOIHYBPKNQOKV-INIZCTEOSA-N 256.421 3.314 0 50 CGAA CC[C@H](Oc1ccccc1C)C(=O)NC1CC(F)(F)C1 225447934 MCYOODMRHXWSBF-LBPRGKRZSA-N 283.318 3.066 0 50 CGAA CN(Cc1cn(-c2cccc3cccnc23)nn1)C(C)(C)C 905060187 YLJBHYJKLUXHCG-UHFFFAOYSA-N 295.390 3.046 0 50 CGAA CCOc1ccc(F)cc1NC(=O)C1(SC)CCC1 1875265354 NSRPXXXLRZJMIO-UHFFFAOYSA-N 283.368 3.449 0 50 CGAA COc1cc(-c2cnn(-c3cccnc3)c2)ccc1F 1875317979 INAOENXNESAEPX-UHFFFAOYSA-N 269.279 3.082 0 50 CGAA c1ccc(-c2cccc(OC[C@@H]3C[N@@]3C3CCC3)c2)nc1 1875380218 ITACQWLCHGPQPU-JXFKEZNVSA-N 280.371 3.364 0 50 CGAA Cc1cnc2cccc(OC[C@H]3C[N@@]3CC(C)C)c2c1 1875378551 GCIHFFRKZYCOGH-AUUYWEPGSA-N 270.376 3.262 0 50 CGAA CCCc1nnc(N[C@H](C)c2ccc(OC)cc2)o1 95384122 HNLUSUOXNVTQIA-SNVBAGLBSA-N 261.325 3.204 0 50 CGAA CCc1ccc(CNC(=O)[C@@H]2CCCc3ncccc32)cc1 2325780436 GFOYXUUGIFJGRS-QGZVFWFLSA-N 294.398 3.380 0 50 CGAA Cc1ccc(C(C)C)c(OC(=O)N(C)C)c1CN(C)C 187952 DESIXSTWARSRIG-UHFFFAOYSA-N 278.396 3.240 0 50 CGAA CC(C)(C)Cc1nnc(NC(=O)c2cccs2)s1 298925 LFNREEMJNQLVOU-UHFFFAOYSA-N 281.406 3.441 0 50 CGAA CCSc1nc2sc3c(c2c(=O)n1CC)CCC3 366932 BOWOBOIDGVSLQI-UHFFFAOYSA-N 280.418 3.079 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 397886 RTWTUKRXFFPXMB-QWRGUYRKSA-N 295.766 3.478 0 50 CGAA O=C(Cc1ccc(F)cc1)NCc1ccccc1Cl 1121532 NDHHUAWOIAAPRH-UHFFFAOYSA-N 277.726 3.338 0 50 CGAA Cc1cccc(OCCOc2ccc(C=O)cc2)c1 2816657 IJUZTKKVYGEYMO-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA Cc1cc(C)n(C(=O)c2cc3c(s2)CCCC3)n1 4284233 KDEGYJQHXMLFME-UHFFFAOYSA-N 260.362 3.129 0 50 CGAA CCSc1nnc2c3cc(C)cc(C)c3n(C)c2n1 4412385 PSIOZTOGPQAZOY-UHFFFAOYSA-N 272.377 3.245 0 50 CGAA Cc1c(Cl)cccc1NC(=O)C(=S)N1CCCCC1 4827836 JMQAQFLUTUIDFM-UHFFFAOYSA-N 296.823 3.400 0 50 CGAA COC1(C(=O)c2cccc(C(F)(F)F)c2)CCC1 227387738 ZPGOKXCIGAOIRD-UHFFFAOYSA-N 258.239 3.457 0 50 CGAA NCC[C@H]1CCCN(Cc2ccc(Cl)cc2F)C1 67755873 DEEWKVNZTUDXLR-LLVKDONJSA-N 270.779 3.040 0 50 CGAA CC[C@H](CO)N(CC=C(C)C)Cc1ccsc1 55401861 LSALKIABOKVYNL-CQSZACIVSA-N 253.411 3.287 0 50 CGAA OCCOc1ccccc1CN1CC[C@@H]1c1ccccc1 215596470 WXSNHSGEVIHIGW-QGZVFWFLSA-N 283.371 3.005 0 50 CGAA CCN(Cc1ccc2[nH]ccc2c1)C[C@@H]1CCOC1 252481449 CMKKKKOTUMFWEJ-AWEZNQCLSA-N 258.365 3.026 0 50 CGAA CCC[C@H]1C=CCN1C(=O)CC1CCN(CCC)CC1 65470200 LLMVYDOCBYKKCI-INIZCTEOSA-N 278.440 3.066 0 50 CGAA O=C1C[C@@H](c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1 1387372 PGQLWUARJSRWOT-NSHDSACASA-N 290.702 3.192 0 50 CGAA CSCCC(=O)N1CCC(Oc2ccc(C)cc2)CC1 77406140 CNDBPLKAPGEYTD-UHFFFAOYSA-N 293.432 3.118 0 50 CGAA CN(Cc1cc(-c2ccccc2)no1)C(=O)c1cccnc1 72453984 IBXVACQCJCOXDW-UHFFFAOYSA-N 293.326 3.009 0 50 CGAA Cc1c(-c2cccc3ccnn23)c(=O)[nH]c2ccccc12 72137277 RVZVDQNWIVNARY-UHFFFAOYSA-N 275.311 3.151 0 50 CGAA CSC1(C(=O)N2Cc3ccccc3OC[C@@H]2C)CCC1 335881070 PTHPPLXGCHDTIV-LBPRGKRZSA-N 291.416 3.082 0 50 CGAA c1cc([C@@H]2CCCO2)sc1CN1CCSCC1 216061798 HVGBKXJFCDEHAC-LBPRGKRZSA-N 269.435 3.148 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1c1nc(-c2cccs2)no1 239654049 BMNKDMFBUQHCOK-GXSJLCMTSA-N 264.350 3.327 0 50 CGAA CN1C[C@H](C(=O)c2ccccc2)[C@H](c2ccccc2)C1 248149908 SYPUBBORRYKBCW-IRXDYDNUSA-N 265.356 3.215 0 50 CGAA Clc1ccccc1-c1cc(CN[C@H]2CCCOC2)no1 534670182 ROVDMNVYVKNJDI-NSHDSACASA-N 292.766 3.264 0 50 CGAA Oc1ccc(CCCNc2ncnc3ccccc23)cc1 170631077 ZKZJOUSSKMBXKA-UHFFFAOYSA-N 279.343 3.380 0 50 CGAA Cc1nc([C@@H]2CCCN2C(=O)C[C@@H](C)C(C)(C)C)no1 408101705 RQLXONYNJURWGF-PWSUYJOCSA-N 279.384 3.114 0 50 CGAA Cc1ccc(OC(=O)c2ccc3oc(O)nc3c2)c(C)c1 408516423 PXBFZHZRLGOJQY-UHFFFAOYSA-N 283.283 3.369 0 50 CGAA CC[C@H](c1ccccc1)S(=O)(=O)Cc1ccncc1 170610956 OOKBQHWQDMWPKO-OAHLLOKOSA-N 275.373 3.148 0 50 CGAA Cc1ccc([C@H]2CCN(Cc3ncccc3O)C2)c(C)c1 585084514 KXBMRFGJZIGGNN-HNNXBMFYSA-N 282.387 3.394 0 50 CGAA C[C@@H]1CCc2ccccc2[C@@H]1NC(=O)CC1CSC1 585131752 FOACOLCEADEWPN-BDJLRTHQSA-N 275.417 3.179 0 50 CGAA C=CC(=O)N(CC(C)C)[C@H]1CCCc2cccnc21 585141412 ULEFSQGKVOOEIH-AWEZNQCLSA-N 258.365 3.130 0 50 CGAA COc1ccc2c(c1NCc1nc(C)c(C)o1)CCC2 190460748 JJWZPJIIKAKFQF-UHFFFAOYSA-N 272.348 3.401 0 50 CGAA Cc1cccc([C@H](O)CNC2CCC3(CC2)CSC3)c1 1616034512 HMYNILULCVAUGU-MRXNPFEDSA-N 291.460 3.294 0 50 CGAA Cc1ccc(CN[C@H](C)c2nncn2C(C)C)s1 1506431491 MJORSCCAMCBCJU-LLVKDONJSA-N 264.398 3.080 0 50 CGAA COC(=O)CCC1CCN([C@H]2CCC(C)(C)C2)CC1 1857675723 HZQOQXFKJRRXQK-AWEZNQCLSA-N 267.413 3.230 0 50 CGAA Clc1nc(Br)ccc1Br 12359472 CVZSNXGMWIGPBF-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro CC(=O)c1cccc(NC(=O)c2cc(F)cc(F)c2)c1 6597197 PQWCFULRYAMXGP-UHFFFAOYSA-N 275.254 3.420 0 50 CGAA C[C@]12C[C@H]1CN(C(=O)Cc1csc(-c3ccccc3)n1)C2 1772813650 MDSRHDMUUGGLRB-SUMWQHHRSA-N 298.411 3.221 0 50 CGAA Cc1cc(S(=O)(=O)Nc2ccccn2)c(C)c(C)c1C 11613767 CKNZTPJDAJFLBJ-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA Cc1ccc(OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c(C)c1 13331975 RUPKZKURXSFNFD-OKILXGFUSA-N 275.392 3.187 0 50 CGAA Cc1ccc(C)c(-c2csc3c(=O)[nH]cnc23)c1 15829265 ILUIAQWYPARUCB-UHFFFAOYSA-N 256.330 3.268 0 50 CGAA Clc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 19701999 UZKBSZSTDQSMDR-KRWDZBQOSA-N 286.806 3.335 0 50 CGAA in-vitro CN(Cc1ccccc1)C(=O)c1ccc2sc(N)nc2c1 19838441 BJRLTYOEZBNELC-UHFFFAOYSA-N 297.383 3.151 0 50 CGAA C[C@@H]1CC(=O)c2cnc(N3c4ccccc4C[C@@H]3C)nc2C1 19957352 HHSLUIKBLCFCGD-RYUDHWBXSA-N 293.370 3.324 0 50 CGAA CC1(C)CC[C@@H](N2CCc3[nH]nc(C4CC4)c3CC2)C1 1857679039 VOKBZWCUNOMSAD-CYBMUJFWSA-N 273.424 3.266 0 50 CGAA CO[C@@H](C(=O)Nc1cccnc1SC)c1ccccc1 1875246679 JOEJVCBAIAFWIH-CYBMUJFWSA-N 288.372 3.130 0 50 CGAA O=C(NCCOc1ccccc1)c1cc2ccccc2o1 2170470 KJEWMCZAKAQMFB-UHFFFAOYSA-N 281.311 3.242 0 50 CGAA N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)c1ccccc1 237870698 YUCYTYGEVVVTGC-ZWKOTPCHSA-N 294.398 3.440 0 50 CGAA Cn1ccc2cc(-c3cccc(CC(=O)O)c3)ccc21 1242264040 UIFOGPZKKSDQNN-UHFFFAOYSA-N 265.312 3.472 0 50 CGAA Cc1cccc(-c2noc([C@H]3CCC[C@@H]3CN)n2)c1F 848626356 BCOVBJJQJHPKSK-MNOVXSKESA-N 275.327 3.027 0 50 CGAA O=Cc1c[nH]c2cc(C(=O)N[C@@H]3CCCC34CC4)ccc12 869752089 UADWUCZRMFOBLH-OAHLLOKOSA-N 282.343 3.043 0 50 CGAA COc1cc(CNC2([C@H]3CCCCO3)CC2)cc(F)c1F 1875393287 CQALOCJUSQAREL-CQSZACIVSA-N 297.345 3.165 0 50 CGAA C=CC(=O)N(Cc1ccc2cnn(C)c2c1)CC(C)(C)C 1875374186 DYHZMBVZEOUALD-UHFFFAOYSA-N 285.391 3.134 0 50 CGAA CSc1ccc(CNC[C@@H](O)c2ccccc2)cc1 19871883 IOVUYLUZHRMPJR-MRXNPFEDSA-N 273.401 3.232 0 50 CGAA CCCCC1CCC(C(=O)NC2(CCO)CC2)CC1 349220811 BWKCVFMWWZMQHA-UHFFFAOYSA-N 267.413 3.014 0 50 CGAA Clc1cnn(CCN2CCCC[C@@H]2c2nccs2)c1 459322131 HHCMDNXNVWHVPZ-GFCCVEGCSA-N 296.827 3.220 0 50 CGAA O=C(O)c1cccnc1CN1CCC[C@H]1c1ccsc1 652389815 ILDSFNYWSUYJEU-AWEZNQCLSA-N 288.372 3.178 0 50 CGAA CC(=O)N1CCCc2cc(-c3cccnc3N(C)C)ccc21 2100534470 JUPJECKHLGQCET-UHFFFAOYSA-N 295.386 3.114 0 50 CGAA Cc1csc(NC(=O)Cc2ccc(Cl)cc2)n1 483496 YIWPBHAJMFAPGH-UHFFFAOYSA-N 266.753 3.286 0 50 CGAA CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 433803 XRRYPAXCQZEMCU-SECBINFHSA-N 295.404 3.397 0 50 CGAA CC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1 801227 HBFCXUKFPWQBNS-UHFFFAOYSA-N 252.273 3.453 0 50 CGAA CCCn1c(CNC(=O)c2cccs2)nc2ccccc21 1927038 ALEOXKUWSASOMM-UHFFFAOYSA-N 299.399 3.438 0 50 CGAA Cc1ccc(CN(C)C(=O)c2ccc3ccn(C)c3n2)s1 2356149103 KBOUMHNNANFWGH-UHFFFAOYSA-N 299.399 3.215 0 50 CGAA COc1ccc(CCNCc2ccc(F)cc2)cc1 2573285 MYDCSSSAWBKWMO-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA O=C1C=C(c2ccccc2)O[C@H](c2ccccc2)O1 2896647 HULKYRKCPSUWRI-INIZCTEOSA-N 252.269 3.300 0 50 CGAA CC(C)OC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 2983293 XRTBWRLAYGDKSK-PTNGSMBKSA-N 299.326 3.002 0 50 CGAA CC(=O)Oc1ccccc1C(=O)N1[C@@H](C)CCC[C@@H]1C 4841669 IVCMMOYEBOUQOM-RYUDHWBXSA-N 275.348 3.015 0 50 CGAA Cc1cc(C)c2c(c1)OCN(Cc1ccc3c(c1)OCO3)C2 54991652 VQZKWQIGPOUMPX-UHFFFAOYSA-N 297.354 3.384 0 50 CGAA CC(=O)N1CCOc2c(O)cc(-c3ccccc3C)cc2C1 67754720 WCVFERXNUSPWNA-UHFFFAOYSA-N 297.354 3.109 0 50 CGAA c1ccc2nc(N3CCC4(CCCC4)C3)cnc2c1 172787731 XHMYHFSFIYFGHA-UHFFFAOYSA-N 253.349 3.400 0 50 CGAA C[C@@H](c1nc2ccccc2n1C)[C@@H](O)c1ccccc1 22033399 HMEZYABKIAKNDW-MLGOLLRUSA-N 266.344 3.410 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1 1304692 WWZWHMKDOILESF-VHSXEESVSA-N 259.330 3.431 0 50 CGAA CCn1cc(-c2cc(C(=O)OC)c3ccccc3n2)c(C)n1 2538869 SDOGOVCPSOSHDQ-UHFFFAOYSA-N 295.342 3.213 0 50 CGAA CSCCN(C)Cc1ccc([C@@H](C)N(C)C)cc1 216053063 PODDCYPUTSELLS-CYBMUJFWSA-N 266.454 3.104 0 50 CGAA O=C1CC[C@]2(c3ccccc3)Nc3ccccc3N12 5593675 IIXONMQPWUMMAB-INIZCTEOSA-N 250.301 3.092 0 50 CGAA Cc1cn(-c2cccc(NC(=O)[C@@H]3CC[C@H](C)C3)c2)c(O)n1 357757262 PTQDEFANZJKHII-WCQYABFASA-N 299.374 3.261 0 50 CGAA CC[C@@H](NC(=O)c1noc2c1CCCC2)c1cccs1 331613132 FKHLOYGRBPWKCF-LLVKDONJSA-N 290.388 3.496 0 50 CGAA COc1ccc(C(C)C)cc1-c1nccn1C[C@H]1CCCN1 72407624 OFPMUSYSADKVDS-OAHLLOKOSA-N 299.418 3.434 0 50 CGAA C[C@]12C[C@@H]1CCC[C@@H]2NC[C@@H](CCO)c1ccccc1 282401109 XWFBMARPAQHIQD-OWSLCNJRSA-N 273.420 3.321 0 50 CGAA CCCN1CCC(Nc2nc(C)cc(C3CCC3)n2)CC1 71750410 AKRFCDUIRGSFPN-UHFFFAOYSA-N 288.439 3.339 0 50 CGAA Cc1nc2ccc(-c3ccnn3C)cc2c2c1C[C@@H](C)O2 426503602 SZTOCFBCGGSOPB-SNVBAGLBSA-N 279.343 3.267 0 50 CGAA Cc1cc(C[C@@H](C)N[C@H]2CCCc3ccc(O)cc32)n[nH]1 291222886 NOJQGEGIIUVAAW-DIFFPNOSSA-N 285.391 3.022 0 50 CGAA CCc1ccc2occ(Cc3nc([C@@H]4CCOC4)no3)c2c1 96140473 AAIKKTPUWAQRDB-GFCCVEGCSA-N 298.342 3.473 0 50 CGAA O=C(O)CC[C@@H]1CCCCN1Cc1ccc(Cl)o1 97259204 MYMJYZSBPTVLFB-JTQLQIEISA-N 271.744 3.152 0 50 CGAA Cc1nc(CNc2ccccc2-n2nccc2C)oc1C 181905640 LJIIFHWLDVIFGJ-UHFFFAOYSA-N 282.347 3.398 0 50 CGAA CO[C@H](C)c1nnc([C@H]2CCO[C@@H]2c2ccccc2)o1 299748970 ISRIRJKPWKWYIB-KGYLQXTDSA-N 274.320 3.022 0 50 CGAA CCn1ccc(CN2CCc3cc(SC)ccc3C2)n1 252505741 VTJFNCKZGBBQJU-UHFFFAOYSA-N 287.432 3.183 0 50 CGAA C[C@@H](CCNc1ccc(C(=O)N(C)C)cn1)c1ccccc1 264864938 NCJKBHOOLNUPAM-AWEZNQCLSA-N 297.402 3.389 0 50 CGAA CCSC[C@@H](C)NCCOc1cccc2cccnc12 534632931 QHEKFIARFIEUOY-CYBMUJFWSA-N 290.432 3.345 0 50 CGAA CC(C)Cc1ccc(CN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)s1 821459865 MMPKNPXBQWJQKZ-WNKDZCFJSA-N 290.476 3.129 0 50 CGAA CC[C@H](C)Cc1nc(COc2ccc(F)cc2F)n[nH]1 822620054 VMLKTOOWKVHXID-VIFPVBQESA-N 281.306 3.251 0 50 CGAA C=CC(=O)Nc1ccc(N2CCCC[C@@H]2C)cc1C 1353215447 XLRWBZVXHXMJFJ-ZDUSSCGKSA-N 258.365 3.498 0 50 CGAA Cc1nn2c(nc1=O)-c1ccccc1N[C@H]2C1CCCCC1 170614842 VCGQAHUPFFWULZ-OAHLLOKOSA-N 296.374 3.118 0 50 CGAA CC(=O)c1ccc2nc(NC(=O)c3ccoc3)sc2c1 170607567 CGUYEZPQNLAXSY-UHFFFAOYSA-N 286.312 3.344 0 50 CGAA CC(C)=CCSCCn1cnc2ccccc2c1=O 277901640 FDNLCLUXOXNDQG-UHFFFAOYSA-N 274.389 3.096 0 50 CGAA CSC[C@@H](C)C(=O)Nc1ccc2ccc(Cl)nc2n1 585131589 ZWLBYLKKMJYPPH-MRVPVSSYSA-N 295.795 3.221 0 50 CGAA Cc1cnccc1CC(=O)N[C@@H](C)c1ccccc1Cl 188064742 PQRQKIDWOLAVQM-LBPRGKRZSA-N 288.778 3.463 0 50 CGAA COC[C@@H](NC(=O)c1occc1C)c1ccc(Cl)cc1 193507652 OHESAHVNDFEFLH-CYBMUJFWSA-N 293.750 3.359 0 50 CGAA CSc1ccccc1C(=O)Nc1cc(CO)ccc1C 194368642 KBPNPDBDMRLDAJ-UHFFFAOYSA-N 287.384 3.462 0 50 CGAA CO[C@H](C)CNc1nc(-c2cccnc2)nc2ccccc12 785848429 JLPWDMDYZXAIAA-GFCCVEGCSA-N 294.358 3.139 0 50 CGAA CNCc1cccc(NC(=O)C2CCC(F)(F)CC2)c1 216474540 DOWSMGOECBJLCZ-UHFFFAOYSA-N 282.334 3.170 0 50 CGAA CCN(CCCOCc1ccccc1)C[C@H]1CCCCO1 1529188838 DURKWOHYAFQHQU-GOSISDBHSA-N 291.435 3.484 0 50 CGAA Cc1c(C(=O)O)oc2ccc(Br)cc12 3272774 XXPAQRBXERJCQH-UHFFFAOYSA-N 255.067 3.202 0 50 CGAA in-vitro COc1ccc2oc(=O)c(-c3ccc(O)cc3)cc2c1 11765846 RCBZYIPXROHTCE-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic COc1ccc(CC[C@H]2CCCN(c3cnccn3)C2)cc1 12716992 VDMRVLFQOQZEDC-MRXNPFEDSA-N 297.402 3.334 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CC(=O)O[C@@H]2c2ccccc2)c1 15635916 BRJIIKGJIUTUNM-DOTOQJQBSA-N 295.338 3.238 0 50 CGAA Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c(C)c1 16031720 NJLHTQTXRUFTJM-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2cccc(F)c2)cc1 16577943 TYTDCFMJGHQGDG-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CC(C)(C)[C@@H]1CCc2c(sc3nc[nH]c(=O)c23)C1 18149260 WLYBCFOZMCEZFA-MRVPVSSYSA-N 262.378 3.136 0 50 CGAA O=C(O)c1ccc(Br)c(Br)c1F 167710762 OMZJORHFKMXMGP-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA Cc1onc(-c2cccc(F)c2)c1C(=O)NC1CCC1 906609840 HYCQJCAQRXHVAU-UHFFFAOYSA-N 274.295 3.071 0 50 CGAA Nc1c(C(=O)O)sc2c(C(F)(F)F)cccc12 1848351080 JBBLVGFYRLMNPD-UHFFFAOYSA-N 261.224 3.201 0 50 CGAA Cc1nc(N[C@@H]2CSC[C@@H]2C)cc(-c2ccccn2)n1 1875257010 XALSCMTVCNXZEX-IINYFYTJSA-N 286.404 3.010 0 50 CGAA C[C@H]1c2ccc(O)cc2CCN1Cc1nc(C2CCC2)no1 1875281446 BJNMSXPXRKLRCF-NSHDSACASA-N 299.374 3.162 0 50 CGAA Cc1cc(C)cc([C@@H]2CCC[C@H]2N[C@@H]2C[C@]3(C(=O)O)C[C@H]23)c1 1875396861 GMSQFVBFWLMOJR-SEFVSHJNSA-N 299.414 3.392 0 50 CGAA C=CC(=O)N(Cc1cncc(OCC)c1)[C@H](C)C(C)C 1875382207 UTTMPMLJJKOFFX-CYBMUJFWSA-N 276.380 3.039 0 50 CGAA C=CC(=O)N(Cc1nocc1C(C)C)[C@H](C)C(F)(F)F 1875388133 OGYQIENZVMCQOE-SECBINFHSA-N 290.285 3.263 0 50 CGAA c1cnc([C@@H]2CCCCN2c2ncnc3ccsc23)nc1 895974734 JNEZHOXYJVMCQH-LBPRGKRZSA-N 297.387 3.213 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C)CC1 4737113 GJUXIAJLOGPNCR-UHFFFAOYSA-N 270.376 3.391 0 50 CGAA C[C@H]1CC[C@@H](NC2CCN(Cc3ccccc3)CC2)C1 216080 MNOLTTIITCPZRI-MAUKXSAKSA-N 272.436 3.429 0 50 CGAA Clc1ccc(-n2ncc3c(Cl)ncnc32)cc1 1576833 PVDCVYNCXXQMPX-UHFFFAOYSA-N 265.103 3.122 0 50 CGAA CCOc1cc2oc(=O)cc(CC)c2cc1Cl 458596 JBOCTDQQWVVRLI-UHFFFAOYSA-N 252.697 3.408 0 50 CGAA Cc1nc(C2(c3ccccc3)CCNCC2)cs1 2356169140 MEIQEOZNEQUDHA-UHFFFAOYSA-N 258.390 3.121 0 50 CGAA CCOC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1 4725636 NSZBOFNVOHDDJL-UHFFFAOYSA-N 290.146 3.275 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 4842180 QAAJFZZYIIOFMW-UHFFFAOYSA-N 297.310 3.067 0 50 CGAA O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]cnc2c1 6658533 RSUVAZXFONMBQO-UHFFFAOYSA-N 273.242 3.093 0 50 CGAA C[C@H](NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1 6731540 WRRFUSWTAYBRDF-JTQLQIEISA-N 297.326 3.004 0 50 CGAA COc1cccc([C@H](C)NC(=O)C2CCCCC2)c1 6731625 HSMOGQVOGYPIQT-LBPRGKRZSA-N 261.365 3.453 0 50 CGAA Cc1nc(NC(=O)c2cccs2)ccc1Cl 10119497 OSGULDGNRJLPJY-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA Cc1ccc(SCC(=O)NC2Cc3ccccc3C2)cc1 10494392 WDRNFPOIXPABBI-UHFFFAOYSA-N 297.423 3.371 0 50 CGAA CCCc1nnc2sc(COc3cccc(C)c3)nn12 8392259 RMUCUEMMGPRRRR-UHFFFAOYSA-N 288.376 3.026 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 101789727 WTNJNMHBFKTCIN-SGMGOOAPSA-N 287.359 3.238 0 50 CGAA COCCN(C/C=C/c1ccccc1)Cc1nccs1 55357959 XGDFZSOJOMKUIZ-VMPITWQZSA-N 288.416 3.305 0 50 CGAA OC1(CCCNC2CC(c3cccc(F)c3)C2)CCC1 421372606 LBDNBCCUBMQJJD-UHFFFAOYSA-N 277.383 3.357 0 50 CGAA Clc1nncc(-c2c(Cl)cccc2Cl)n1 144233100 XWDBGKJTXALRAC-UHFFFAOYSA-N 260.511 3.499 0 50 CGAA COc1ccc(C(=O)O)cc1COc1cccc(C)c1 2549435 KMWJNHRFMMKBQQ-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA N[C@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 5019921 QUOLUWPVABJBKU-GOSISDBHSA-N 290.366 3.348 0 50 CGAA biogenic C[C@@H](Cc1ccc(F)cc1)NC1C[C@@H]2CCC[C@H](C1)N2C 122052210 MHGJGDFHKDUVLK-DXJOGWAWSA-N 290.426 3.362 0 50 CGAA CC(C)(C)n1cc(CN2CC[C@H]2c2ccccc2F)nn1 328588814 QTXBBIHIUGLZKC-HNNXBMFYSA-N 288.370 3.119 0 50 CGAA Cc1nn(C)c(Sc2ccccc2Br)c1N 36749659 IBSFCHIVLLKBDD-UHFFFAOYSA-N 298.209 3.224 0 50 CGAA CC[C@]1(C(C)C)C[C@@H]1NC(=O)c1cn(C)nc1C(C)(C)C 457266772 FZDDZFZWIGLNOP-SUMWQHHRSA-N 291.439 3.272 0 50 CGAA C[C@H](N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)C(=O)O 263192206 YTWVCWRLXZLMJP-QPUJVOFHSA-N 287.281 3.219 0 50 CGAA CC(=O)OCc1ccccc1OCc1ccccc1 44069468 AEQBBYFCUOIBIW-UHFFFAOYSA-N 256.301 3.329 0 50 CGAA Cc1nc2c(NC(=O)N[C@H](C)C3=CCCCC3)cccn2n1 426707359 FWRZLLXCDBADBX-LLVKDONJSA-N 299.378 3.048 0 50 CGAA CCN(CCc1ccccc1)Cc1noc(C2CCC2)n1 97819648 NMFFOTMUKPXKAE-UHFFFAOYSA-N 285.391 3.402 0 50 CGAA CC(C)c1ccc(-c2ccc(C(=O)N3CC(O)C3)cc2)cc1 426442774 YLNFOICAFICCRG-UHFFFAOYSA-N 295.382 3.294 0 50 CGAA CO[C@H](CNC(=O)CC(F)(F)F)c1cccc(Cl)c1 266284119 BCKBBLCSCJFGFX-SNVBAGLBSA-N 295.688 3.096 0 50 CGAA CNc1cc(C)nc(-c2c[nH]c3ccc(C)cc23)n1 97173140 TYTUOZKHLSLDMB-UHFFFAOYSA-N 252.321 3.283 0 50 CGAA CCn1c(C)nc2cc(Br)c(F)cc21 95495609 VGGPNTMICVOHLJ-UHFFFAOYSA-N 257.106 3.266 0 50 CGAA C1=C2[C@@H]3[C@H]4[C@H](CC[C@H]4[C@H]4C5=CO[C@H]6CC[C@H]7[C@@H]2[C@@H]([C@H]5[C@H]67)[C@@H]34)O1 253588611 KFTCRDYZESCENC-OUGAIOSYSA-N 294.394 3.356 0 50 CGAA C[C@H](Oc1ccccc1F)C(=O)Nc1ccc2n[nH]cc2c1 340542597 XZUXFCRJKZFEDO-JTQLQIEISA-N 299.305 3.108 0 50 CGAA CCn1ncc(C)c1NC(=O)CCCc1ccc(F)cc1 618444945 FTZFRRUYEKRYRK-UHFFFAOYSA-N 289.354 3.312 0 50 CGAA C[C@H](N[C@@H](CC1CCC1)c1ccccc1)c1cnn(C)n1 585134765 JIZVZTYLFACSDT-BBRMVZONSA-N 284.407 3.397 0 50 CGAA COc1ccc(F)c(F)c1C(=O)NC1(C(C)(C)C)CC1 670471668 DWVCNEBVHJEMKS-UHFFFAOYSA-N 283.318 3.282 0 50 CGAA O=C(CNc1cccc(F)c1)Nc1ccc(O)c(Cl)c1 170593566 JPUWBPZZPMSUKZ-UHFFFAOYSA-N 294.713 3.235 0 50 CGAA O=C(Nc1cccnc1)Nc1ccc(O)c(Cl)c1 192203187 FTIREDRIOMSBOO-UHFFFAOYSA-N 263.684 3.085 0 50 CGAA N[C@H]1CCCc2cn(Cc3cccc(C(F)F)c3)nc21 564075577 GNEDCXBWQHGEFE-ZDUSSCGKSA-N 277.318 3.205 0 50 CGAA Cc1cccc(N2CCN(Cc3ccco3)CC2)c1C 293723 JYOGXOJGHAKMPY-UHFFFAOYSA-N 270.376 3.219 0 50 CGAA Cc1cc(O)ccc1C(=O)N1CCC2(CCCC2)C1 134403765 SWTGIMJFBPYRDB-UHFFFAOYSA-N 259.349 3.107 0 50 CGAA COc1ccc(Cl)cc1C(=O)N1CCC(C)CC1 5427563 DCNNXGWJPQOHLD-UHFFFAOYSA-N 267.756 3.221 0 50 CGAA Cc1occc1-c1nnc(S)n1-c1ccccc1 5687702 UGMHSMHHRNSVFZ-UHFFFAOYSA-N 257.318 3.124 0 50 CGAA CC(C)c1ccc(-n2ccnc2SCC(=O)O)cc1 169303469 BDXOPQHGGOHVHP-UHFFFAOYSA-N 276.361 3.172 0 50 CGAA CN(Cc1ccccc1)C(=O)/C=C/c1ccccc1 1739767 JPEXIJIBRGCUPX-OUKQBFOZSA-N 251.329 3.358 0 50 CGAA CC(C)(C)c1ccc(C(=O)NCCCn2ccnc2)cc1 2747441 UQYWALUDTXWCHP-UHFFFAOYSA-N 285.391 3.001 0 50 CGAA CCOc1ccccc1-c1noc(-c2cnn(CC)c2)n1 239667872 BRTXVOJMYZJPBC-UHFFFAOYSA-N 284.319 3.019 0 50 CGAA CCSc1cccc(CN2CCC(C(=O)O)CC2)c1 859806347 WGNMGMPMINYSEA-UHFFFAOYSA-N 279.405 3.095 0 50 CGAA C[C@@H]1CN(C[C@H]2CCCCO2)C[C@@H](c2ccccc2)O1 249742967 KCVYBOQXZFWCRC-OIISXLGYSA-N 275.392 3.018 0 50 CGAA FC(F)(F)c1ccccc1-n1cc([C@@H]2CCCO2)nn1 1875272262 FYEHWEJUOIZACN-LBPRGKRZSA-N 283.253 3.138 0 50 CGAA C[C@H]1[C@@H](c2ccc(F)c(F)c2)CCN1Cc1cc[nH]n1 1875292943 XIBLYMVCZIPBCV-GWCFXTLKSA-N 277.318 3.066 0 50 CGAA CCC(C)(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3 1875335352 DVDQLBYLROFXJI-UHFFFAOYSA-N 292.360 3.400 0 50 CGAA CC[C@@H](C)c1ccc(OCCCN2CCOCC2)cc1 20118350 RLOQGRITVGJCOP-OAHLLOKOSA-N 277.408 3.301 0 50 CGAA CN1CCCC[C@@H]1CNc1nccc2ccccc12 168673024 GSQJICUMOKPXEI-CQSZACIVSA-N 255.365 3.131 0 50 CGAA CCc1nccn1CCCNC[C@@H](C)c1ccccc1 952869199 LYPFNHSHRWFYAL-OAHLLOKOSA-N 271.408 3.229 0 50 CGAA O=C(Cc1ccccc1)N1CC[C@H](c2ccccc2)C1 249524 AOAAKPKESCSLKH-KRWDZBQOSA-N 265.356 3.245 0 50 CGAA CS[C@@H]1CCCC[C@H]1OC(=O)/C=C/c1ccncc1 2325769811 RXGDITSCIFMEPH-JLVOYYQZSA-N 277.389 3.312 0 50 CGAA Cc1cc(Cl)cc(CN[C@H]2CC[C@@H](O)CC2)c1 895517330 PLTRHNWUDPGZPR-OKILXGFUSA-N 253.773 3.042 0 50 CGAA Cc1ccc(NC(=O)COC(=O)c2cccs2)c(C)c1 130722 IXWBJTRFYNGOGT-UHFFFAOYSA-N 289.356 3.160 0 50 CGAA O=CN[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 173753 SBCCWJFZJULYCC-GFCCVEGCSA-N 293.164 3.054 0 50 CGAA Cc1ccc(C(=O)CC(=O)Nc2ccccc2)cc1 395170 QPPRFURUNQQCOY-UHFFFAOYSA-N 253.301 3.207 0 50 CGAA C[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 452524 FICTUUJPSPODIG-CYBMUJFWSA-N 289.400 3.260 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 453107 JZFGWPVOOFYCDO-GFCCVEGCSA-N 298.342 3.051 0 50 CGAA CCC(C)(C)NC(=O)c1cc(Cl)ccc1OC 620829 VCCLBVKTXFQQIP-UHFFFAOYSA-N 255.745 3.267 0 50 CGAA Cc1cc(=O)c2c(n1Cc1ccccc1)CC(C)(C)CC2=O 758854 SYGYYDIMLPBGMF-UHFFFAOYSA-N 295.382 3.360 0 50 CGAA Cc1c(Cl)cccc1NC(=O)Nc1ccn(C)n1 1118345 YIKFMSPJRPHXML-UHFFFAOYSA-N 264.716 3.026 0 50 CGAA Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 2047275 ZVPDNRVYHLRXLX-UHFFFAOYSA-N 281.363 3.139 0 50 CGAA in-vivo O=C(Cc1ccc(F)cc1F)Nc1ccc(F)cc1 2494455 JYERYLQWNSNASN-UHFFFAOYSA-N 265.234 3.285 0 50 CGAA NNc1scc(-c2cccs2)[n+]1-c1ccccc1 2529539 JILIEQLJKWNIJY-UHFFFAOYSA-O 274.394 3.039 0 50 CGAA COc1cccc([C@@H](O[P@](C)(=O)O)C(F)(F)F)c1 2900653 QLFVDMKHTHBUFZ-SECBINFHSA-N 284.170 3.130 0 50 CGAA Cc1ccccc1Nc1ccc(N2CCCC2)nn1 6702542 KLABGCIZCQYMMF-UHFFFAOYSA-N 254.337 3.129 0 50 CGAA CCc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 6706550 LVCHUYUHTRHOEW-UHFFFAOYSA-N 297.326 3.328 0 50 CGAA COc1ccccc1-c1cc(=O)[nH]c(Nc2ccccc2)n1 9264699 XCCKYLJFFWOFKO-UHFFFAOYSA-N 293.326 3.189 0 50 CGAA CCCOc1cccc(NC(=O)c2ccncc2)c1 9780424 VKJQNOWDVHAMJC-UHFFFAOYSA-N 256.305 3.123 0 50 CGAA C[C@@H](CN(C)CC[C@H]1CCCCN1C)c1nccs1 344371248 FLWZGJUBMGLTBT-UONOGXRCSA-N 281.469 3.053 0 50 CGAA Cc1ccnc(NC(=O)c2cc(-c3cccs3)on2)c1 6401959 FYQSYVCOYNLCKN-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA CCCC[C@H](CCC)NC(=O)[C@H](N)c1c(F)cccc1F 423271562 XZVXREIDSKMOQO-XHDPSFHLSA-N 298.377 3.440 0 50 CGAA CCCOc1ccc(CNC(=O)c2cc(C)on2)c(C)c1 252488107 IJVWUEGCKXNGBW-UHFFFAOYSA-N 288.347 3.010 0 50 CGAA CC(C)[C@@H](O)CN(Cc1ccc(F)cc1)CC1CC1 252505821 VTZRQCPLTNGANT-INIZCTEOSA-N 265.372 3.055 0 50 CGAA COC(=O)CSc1ncc(-c2ccc(Cl)cc2)cn1 1397662 JYUAQZDXEAGPKT-UHFFFAOYSA-N 294.763 3.062 0 50 CGAA Cc1ccccc1/C=C\c1nc2ccccc2c(=O)n1C 4725266 ZUUPFFJQMQSKLU-QXMHVHEDSA-N 276.339 3.412 0 50 CGAA CCOC(=O)[C@H](CC)Oc1cc(C)ccc1Cl 6440029 LSBFXXRFGGUJDZ-NSHDSACASA-N 256.729 3.369 0 50 CGAA Cc1cccc(C[C@H](C)n2cnc3cccc(C)c3c2=O)n1 32523731 FEMNCGGQQYOKRC-AWEZNQCLSA-N 293.370 3.212 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1CCCc1ccccc1 71749630 JOBLNHNYZNLVFA-SFHVURJKSA-N 287.403 3.181 0 50 CGAA O=c1c2ccsc2ccn1CCc1ccc2c(c1)CCO2 130602070 SJLAFIOXDZIITG-UHFFFAOYSA-N 297.379 3.241 0 50 CGAA CCNCc1cc(-c2ccc(Br)cc2F)n[nH]1 131063538 QENYTLIQQWHXSW-UHFFFAOYSA-N 298.159 3.088 0 50 CGAA O=C(O)COc1ccc(Cl)cc1-c1ccccc1 71341409 UPWDVXOBZKNLLM-UHFFFAOYSA-N 262.692 3.470 0 50 CGAA C[C@]1(c2ccc(F)cc2)CCN(C(=O)CSC2CC2)C1 451387458 ZJFHIKRUCHSOQB-INIZCTEOSA-N 293.407 3.211 0 50 CGAA O=C(O)CN[C@H](c1cccc(Cl)c1)C1CCCC1 263577994 SDRXLEXRJFNXSQ-AWEZNQCLSA-N 267.756 3.246 0 50 CGAA CCCOc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96131237 CZIWWDKEJPXEOF-LBPRGKRZSA-N 274.320 3.029 0 50 CGAA COc1ccc2[nH]c(-c3nc([C@H]4CCOC4)no3)c(C)c2c1 96137526 KNBPWFYFJLDAPE-JTQLQIEISA-N 299.330 3.039 0 50 CGAA COc1nc2ccccc2cc1-c1cccc([C@@H](C)O)n1 96137343 INPIMHHBHVAKPE-LLVKDONJSA-N 280.327 3.359 0 50 CGAA CCC[C@@H](NC(=O)N1CCSCC1)c1cccs1 534582489 OKBWLFHJULYIOY-LLVKDONJSA-N 284.450 3.348 0 50 CGAA CC[C@H](NC(=O)c1cccn1C1CC1)c1ncccc1C 534647167 DROLECPHEQWYGX-AWEZNQCLSA-N 283.375 3.408 0 50 CGAA CCc1nc(CCNC(=O)c2csc(C)c2)cs1 534670180 PPQCJWMBGTYYIF-UHFFFAOYSA-N 280.418 3.048 0 50 CGAA O=C1c2ccccc2[C@H]2CN(Cc3ccccc3)CC[C@H]12 16156112 SSZYQCXXLLYBFN-ZWKOTPCHSA-N 277.367 3.489 0 50 CGAA CCCC[C@H](N)C(=O)N(Cc1ccc(C)s1)C1CC1 952977556 KHOBVKWGVCFIJW-AWEZNQCLSA-N 280.437 3.065 0 50 CGAA c1ccc(CN2CC[C@@H]3CN(c4nccs4)C[C@@H]3C2)cc1 306251533 IIQBWAJUFWESFT-CVEARBPZSA-N 299.443 3.101 0 50 CGAA COC(=O)Cc1c(C)nc(-c2cccc(C)c2)nc1Cl 584904588 INXTZANXTBGWNV-UHFFFAOYSA-N 290.750 3.129 0 50 CGAA Cc1noc(C)c1C(=O)N[C@H](C)c1cc(F)ccc1F 642017465 UBRDZIAEZOIYJQ-SSDOTTSWSA-N 280.274 3.061 0 50 CGAA O=C(O)c1cc(NCc2nccn2C2CC2)ccc1Cl 711757363 PVRRFOXUDYMORN-UHFFFAOYSA-N 291.738 3.182 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(CCC(=O)O)cc1 14632618 ZENOSLRCCHSZKU-UHFFFAOYSA-N 265.309 3.051 0 50 CGAA in-vitro Brc1ccc(NCc2ccccc2)nc1 19802614 VBEIBTVCMGLBRT-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA in-vitro Cc1ccccc1CN1CCC(N2CCCC2)CC1 4745769 LFPGJWLDVBLIHP-UHFFFAOYSA-N 258.409 3.055 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2ccncc2)c(C)c1 6741192 LHSLNDJBMDHPFC-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA CC(C)n1cc(CNc2ccc(Cl)c(C(=O)O)c2)cn1 232793191 MCCBPBDSBWYGME-UHFFFAOYSA-N 293.754 3.428 0 50 CGAA CN(C)C[C@H]1CCc2c(ccc3ccccc23)C1=O 5700715 XUVNFCHKOLMOIG-CYBMUJFWSA-N 253.345 3.147 0 50 CGAA O=C(Nc1cccnc1)C1=C(c2ccccc2)SCCO1 12324701 DDENBIBSWONACL-UHFFFAOYSA-N 298.367 3.152 0 50 CGAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC(=O)O)O2 12495242 AXODOWFEFKOVSH-INIZCTEOSA-N 278.348 3.266 0 50 CGAA endogenous,in-man Cc1cccc(NC(=O)[C@@H]2CC(=O)O[C@H]2c2ccccc2)c1 15635918 BRJIIKGJIUTUNM-WBVHZDCISA-N 295.338 3.238 0 50 CGAA CN(C)Cc1ccc(Cn2ccnc2-c2ccccn2)cc1 1857668449 KQMVHZAKGVTVCK-UHFFFAOYSA-N 292.386 3.055 0 50 CGAA CCN(C)c1cc(-c2cnc3cc(F)ccc3c2)ncn1 1875251268 UWJLAXPCJIQRRV-UHFFFAOYSA-N 282.322 3.287 0 50 CGAA Cc1cc(C(=O)N2CC[C@H](C)c3cccc(C)c32)on1 334632999 BGVUOIHWSTUHSO-JTQLQIEISA-N 270.332 3.445 0 50 CGAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc(F)cc1)OC[C@]32C 239412402 SQNZANSNJAYHLN-KLWIRTJPSA-N 289.350 3.360 0 50 CGAA C[C@@H](Cn1ncc2ccccc21)C(=O)Nc1ccccc1F 340718706 RBNGKSHQIXGHNT-LBPRGKRZSA-N 297.333 3.450 0 50 CGAA COc1ccc2[nH]cc(CNCc3ccco3)c2c1 30714468 VDLWWURNDWEWLO-UHFFFAOYSA-N 256.305 3.059 0 50 CGAA biogenic,in-vitro c1ccc2cc(OC[C@H]3C[N@]3CC3CC3)ccc2c1 1875379071 MRELQWREGBNTSI-AEFFLSMTSA-N 253.345 3.313 0 50 CGAA CC(C)(C)c1cn([C@H]2CCc3c(F)cccc32)nn1 887429431 QGUFNNSKWAZBOQ-ZDUSSCGKSA-N 259.328 3.250 0 50 CGAA C[C@@H](COc1ccccc1)NC(=O)Nc1ccccc1 48050392 CSFSFXFSGFKIMJ-ZDUSSCGKSA-N 270.332 3.276 0 50 CGAA COc1cc(NC(=O)c2ccccc2)c2ncccc2c1 51757 FNEQKVVRNZUWQD-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA biogenic Cc1nnc(C)c2c(C)n(-c3cccc(Cl)c3)nc12 12391017 ASDJFBUYCNBMBJ-UHFFFAOYSA-N 272.739 3.394 0 50 CGAA Cc1cc(C)nc(SCc2nc3ccccc3n2C)n1 123557 ZORMOJCLJXWBNR-UHFFFAOYSA-N 284.388 3.272 0 50 CGAA O=C1c2ccccc2C(=O)N1CNc1cccc(Cl)c1 71187 MOZUUUFQJFCUHW-UHFFFAOYSA-N 286.718 3.006 0 50 CGAA Cc1cccc(N2NC3(CCC(C)CC3)NC2=S)c1C 197202 LPHKUKNUNQCTKN-UHFFFAOYSA-N 289.448 3.409 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 434575 SCLSQEARPBRNLU-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA Cc1ccc(CNC(=O)COc2ccc(C)cc2C)cc1 467053 ZHSQQHGTYGLEML-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA COC(=O)Nc1nc2ccc(Br)cc2s1 475775 GRTLEPXEIVTOBS-UHFFFAOYSA-N 287.138 3.237 0 50 CGAA S=C(NCc1ccco1)Nc1ccc2c(c1)CCC2 611491 RCIHNVYGNGGWIC-UHFFFAOYSA-N 272.373 3.255 0 50 CGAA CCOc1cc(C(=O)NCc2ccccc2)ccc1OC 619957 RATSJHRVLNTZKJ-UHFFFAOYSA-N 285.343 3.024 0 50 CGAA O=c1oc(-c2ccc(Br)o2)nc2ccccc12 1065669 KLVPWMXJWCYAKX-UHFFFAOYSA-N 292.088 3.211 0 50 CGAA O=C(NC1CCCC1)c1cccc(NC(=O)c2ccco2)c1 1075141 HJYNECMBYSJLFK-UHFFFAOYSA-N 298.342 3.204 0 50 CGAA CCn1c(S)nnc1[C@H](C)Oc1ccc(C)cc1C 2536771 QVXHWHPHCJWRNH-NSHDSACASA-N 277.393 3.344 0 50 CGAA COc1ccc(Cl)cc1CNCc1cccnc1 4935096 HSPSEICYMFMWMJ-UHFFFAOYSA-N 262.740 3.033 0 50 CGAA CC[C@@H](CO)NCc1ccc(-c2ccccc2Cl)o1 4999737 SEZMSQPZBPOVDG-NSHDSACASA-N 279.767 3.461 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)Cc1ccccc1 6309424 ZKNXXDONDWRYIK-CYBMUJFWSA-N 269.344 3.115 0 50 CGAA CCOc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1 6700510 QJMYPEJRWQHFJQ-UHFFFAOYSA-N 281.315 3.214 0 50 CGAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)N2CCc3ccccc32)C1 6727098 SVDDKGYGEIVFJW-LSDHHAIUSA-N 299.370 3.023 0 50 CGAA CCOc1ccccc1NC(=O)CN1C[C@@H](C)C[C@@H](C)C1 7811486 NSQWGLQKLBHFHZ-OKILXGFUSA-N 290.407 3.002 0 50 CGAA C[C@@H](CN(C)CC[C@@H]1CCCCN1C)c1nccs1 344371246 FLWZGJUBMGLTBT-KBPBESRZSA-N 281.469 3.053 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N[C@H]1CC[C@H](O)CC1 248598462 BGYNWFOPDQRULJ-XYPYZODXSA-N 282.771 3.073 0 50 CGAA Cc1cnccc1CC(=O)NCC[C@@H](C)c1ccccc1 252503499 VDYWKNHOGCJQPS-CQSZACIVSA-N 282.387 3.243 0 50 CGAA CC(C)C1=NO[C@H](c2nc(C(C)C)nn2-c2ccccn2)C1 65395642 MNOFHTYTRTYPAF-ZDUSSCGKSA-N 299.378 3.259 0 50 CGAA C1=C[C@H](Sc2n[nH]c(-c3cccnc3)n2)CCC1 171793108 XZKQOWYLQFPMLU-NSHDSACASA-N 258.350 3.068 0 50 CGAA COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1 6016 PNVNVHUZROJLTJ-MRXNPFEDSA-N 277.408 3.036 0 50 CGAA biogenic,fda Cc1cc(CN(C)C[C@@H]2C[C@H]2c2ccccc2)no1 328594077 NWRSCBGZDZSULI-HOCLYGCPSA-N 256.349 3.219 0 50 CGAA C[C@@H](c1nc2ccccc2o1)N1[C@H]2CC[C@H]1CC(O)=NC2 329247045 RMQINKZJOKRFRZ-SRVKXCTJSA-N 285.347 3.082 0 50 CGAA O=C(O)Cc1csc(-c2ccccc2Br)n1 36893237 DHHVQRALNUQHBU-UHFFFAOYSA-N 298.161 3.200 0 50 CGAA CC(C)(C)CC(=O)N1CC[C@@H](Nc2ccccc2)C1 363194988 AMWJMMLCRMIBDN-CQSZACIVSA-N 260.381 3.136 0 50 CGAA CC(=O)c1ccc(-c2coc3ccccc3c2=O)nc1 32518004 UBUSXQIKQQFMGP-UHFFFAOYSA-N 265.268 3.058 0 50 CGAA COc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccncc1)N2 216017290 TXWDXPQBNGQAAW-IAOVAPTHSA-N 282.343 3.335 0 50 CGAA Clc1ccccc1OC1CN(c2ccncc2)C1 77407692 QGLHZYKNMHBFSM-UHFFFAOYSA-N 260.724 3.003 0 50 CGAA O=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H]2CC[C@H]1C2 340561097 NJDZWUAGOQFJMX-PKFCDNJMSA-N 297.757 3.163 0 50 CGAA COCCCC(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C 241401076 NAZHRUHMNOGQOE-FMKPAKJESA-N 275.392 3.206 0 50 CGAA Cc1ccc(-c2n[nH]cc2CNCC2(C)CCC2)o1 175870020 VWILNAGPKQTCAC-UHFFFAOYSA-N 259.353 3.258 0 50 CGAA Cc1ccc(F)cc1NC(=O)N1CCC[C@H](N(C)C)CC1 96140371 BIOFONNSSOMZKM-AWEZNQCLSA-N 293.386 3.082 0 50 CGAA CC(=O)c1ccc(NCCO[C@@H]2CCCC[C@H]2C)nc1 180979999 FKGXDTSMFSOURU-IUODEOHRSA-N 276.380 3.291 0 50 CGAA CC(C)C(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 253400535 DYSYIAFWJHBPOH-CQSZACIVSA-N 256.349 3.318 0 50 CGAA biogenic c1ccc(-c2ncc3cc(-n4ccnc4)ccc3n2)cc1 43198419 CSZGXYBGYFNSCO-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA in-vivo Fc1ccc(OC(F)F)c(F)c1Br 263623432 HKPCPYSYQCYSPP-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCNC2)c1 299795492 OMWNGTUZKMDUPR-HNNXBMFYSA-N 267.376 3.227 0 50 CGAA Cc1cccc([C@@H]2CCCN(Cc3cnc(N)s3)C2)c1 670458608 ABIQFBPXIYICHV-CQSZACIVSA-N 287.432 3.413 0 50 CGAA COc1ccccc1CNc1ccc2[nH]ncc2c1 16663246 YPSHHGIKMVFENB-UHFFFAOYSA-N 253.305 3.184 0 50 CGAA C[C@H](OCC1CC1)C(=O)Nc1cc(Cl)cc2c1OCC2 167968961 GVKOOFBZYTYPEY-VIFPVBQESA-N 295.766 3.029 0 50 CGAA COc1cc(Cl)c(Cl)cc1NCc1cncnc1 191677727 DNNJIKRUCGOAKL-UHFFFAOYSA-N 284.146 3.404 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC[C@@H]1CC1CCCC1 654024331 PXEXYILNWIFQJK-OAHLLOKOSA-N 273.380 3.080 0 50 CGAA Cc1cccc2c1O[C@H](C(=O)Nc1cc(C3CC3)ccn1)C2 582044237 GRPHCOZGIGRCKN-HNNXBMFYSA-N 294.354 3.210 0 50 CGAA CC(C)(C)NS(=O)(=O)Cc1c(Cl)cccc1Cl 12381493 OKEDCGWCDYOHDL-UHFFFAOYSA-N 296.219 3.211 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cc1 16578291 VKSWBOAKVVCLCB-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CCCCOc1ccc(CN(C)C2CCN(C)CC2)cc1 16663070 MMHVUSNUHKXENO-UHFFFAOYSA-N 290.451 3.392 0 50 CGAA Cc1ccc2nc(C)cc(NC(=O)c3cccnc3)c2c1 13722303 JVTCZAZNIXXXQE-UHFFFAOYSA-N 277.327 3.499 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)CCN1c1cc(Cl)nnc1O 872474162 AGHXULGCZBHIJB-JQWIXIFHSA-N 289.766 3.218 0 50 CGAA Oc1nc(SCc2ccsn2)ncc1C1CCC1 1875320622 HSKDVTACQLHZMM-UHFFFAOYSA-N 279.390 3.199 0 50 CGAA C[S@](=N)(=O)c1cccc(C(=O)N[C@H]2CC[C@H](C)CC2)c1 1776006743 UPOZHANBIAKMHD-LOOLNKMNSA-N 294.420 3.031 0 50 CGAA CN(CCc1ccccn1)Cc1ccc(F)c(F)c1 23115005 KZNDFVIGVHIBMU-UHFFFAOYSA-N 262.303 3.034 0 50 CGAA Nc1c(-c2cccc(C(F)(F)F)c2)nsc1C(=O)O 910 KVMCEGAWQYTFKC-UHFFFAOYSA-N 288.250 3.109 0 50 CGAA in-man Cc1ccc(C(=O)Nc2cccc3nsnc23)cc1 104037 WDGFRJBVIDLJMY-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA Cc1cc(=O)oc2cc(OCC(=O)c3ccccc3)ccc12 351988 UVQKIOKNSYFKBU-UHFFFAOYSA-N 294.306 3.363 0 50 CGAA biogenic CC1(C)C[C@H]([C@H](CC(=O)O)c2ccccc2)CCO1 360039 BJEUBLWZXDCPQM-ZIAGYGMSSA-N 262.349 3.450 0 50 CGAA biogenic Cc1ccc(C)c([C@@H]2NC(=O)c3ccccc3N2)c1 410187 YJPGBNWVIDVAHH-HNNXBMFYSA-N 252.317 3.158 0 50 CGAA in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc(Cl)c2)C1 437344 VWBMOOJUPBOJQW-GHMZBOCLSA-N 251.757 3.458 0 50 CGAA CC[C@H]1CCCCN1C(=O)c1c(F)cccc1F 466094 WTQVFQTUFBUOBK-JTQLQIEISA-N 253.292 3.370 0 50 CGAA Cc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1 531045 VSRYRAVXWBYIAL-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA COc1ccc(C=O)c(Cn2c(C)nc3ccccc32)c1 572559 PIUDGSBWIOTNDD-UHFFFAOYSA-N 280.327 3.214 0 50 CGAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1775289 ATTDGVWOZPTENQ-SNVBAGLBSA-N 276.405 3.383 0 50 CGAA Cc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1 2499179 OSUOPCUKRUOVRX-GFCCVEGCSA-N 281.311 3.198 0 50 CGAA Brc1ccc(Nc2cnns2)cc1 2532483 QBDKBDCKAOQUAN-UHFFFAOYSA-N 256.128 3.044 0 50 CGAA C[C@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1 2569191 MTPITEDSWHPESO-JTQLQIEISA-N 278.421 3.081 0 50 CGAA Cc1cc(CN2CC[C@H](c3ccccc3)CCC2=O)on1 2356154875 NSNHCSKVBJDEOO-OAHLLOKOSA-N 284.359 3.279 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C)cc2)c(OC)c1 3345934 RQZMJCDYBHNDCW-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CCOC(=O)c1cc(C(=O)OC)n2ccc3ccccc3c12 4543106 XDSDDQQNKINWCZ-UHFFFAOYSA-N 297.310 3.056 0 50 CGAA CC(C)Oc1ccccc1N1C(=O)c2ccccc2C1=O 10683880 BSCVVBYOQFOLCE-UHFFFAOYSA-N 281.311 3.274 0 50 CGAA O=Cc1cc(Br)ccc1OCc1cccnc1 8702342 PKOAGOJCOUGVMM-UHFFFAOYSA-N 292.132 3.236 0 50 CGAA CN(C)[C@H](CN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccco1 248039288 VIDCGKSFWSDQJE-KOWPAETKSA-N 288.435 3.297 0 50 CGAA CCc1cc([C@H]2CCCN2C(=O)NCc2ccccc2)on1 64985138 NNWMBFVNUCDHFU-OAHLLOKOSA-N 299.374 3.284 0 50 CGAA CC(C)n1cncc1CN[C@@H]1CCCC[C@H]1OC(F)F 424194945 SLQYGVKXFDJWEB-CHWSQXEVSA-N 287.354 3.104 0 50 CGAA CO[C@@H]1CCN(c2cc(Cl)nc(C3CC3)n2)[C@@H](C)C1 252498606 RGALMKZUQCAEFO-GXSJLCMTSA-N 281.787 3.011 0 50 CGAA CC(C)c1ccc(C(=O)C(C)(C)n2cncn2)cc1 2549709 VTTSLYHYTJVHOL-UHFFFAOYSA-N 257.337 3.020 0 50 CGAA C[C@H]1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1 2805432 GSECXWKRSCJZCW-QMMMGPOBSA-N 292.285 3.330 0 50 CGAA O=C(NCc1ccncc1)c1ccc(OC2CCCC2)cc1 6756527 PDZXNZISJFWISU-UHFFFAOYSA-N 296.370 3.333 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1Cc1cc(F)cc(F)c1 71754335 BZVGTBJSDFJOMG-INIZCTEOSA-N 295.329 3.027 0 50 CGAA CC(C)c1nc(CN(C)Cc2cnc3ccccc3n2)co1 215006194 AIEFHHCRHLMVOG-UHFFFAOYSA-N 296.374 3.373 0 50 CGAA CCO[C@H](CC)CNc1cc(C(C)C)nc2cc(C)nn12 72459054 NQKMABAWEUORCP-CYBMUJFWSA-N 290.411 3.388 0 50 CGAA CCCc1ncc(C(=O)Nc2ccnc(C)c2)s1 173688085 BYCJYVVSPYCIJG-UHFFFAOYSA-N 261.350 3.051 0 50 CGAA c1cc2c(c(-c3cnn([C@@H]4CCCCO4)c3)c1)OCC2 426428665 AAIUIXNOTBSLQB-HNNXBMFYSA-N 270.332 3.184 0 50 CGAA O=C(NC1CCC1)c1ccc(-c2ccc(CO)cc2)cc1 426489331 HNCQAMMGKIMZBC-UHFFFAOYSA-N 281.355 3.128 0 50 CGAA CCC1(CNC(=O)[C@@H](c2ccccc2C)N(C)C)CCC1 95505998 VCOSWSGYLLOYQU-MRXNPFEDSA-N 288.435 3.294 0 50 CGAA COCC/C=C/CN1CC=C(c2ccccc2)CC1 95918100 ULKOZWSXCWKVHA-ZZXKWVIFSA-N 257.377 3.368 0 50 CGAA O=C(NCCC[C@@H]1CCCCO1)N1CCc2ccccc21 184025096 ILRISYWCBJAIPR-HNNXBMFYSA-N 288.391 3.108 0 50 CGAA COCc1ccccc1NC(=O)NC1Cc2ccccc2C1 184181263 LYICLDJWOPMLSE-UHFFFAOYSA-N 296.370 3.122 0 50 CGAA Cc1ccc(N2CCC(N[C@@H](C)c3ncc(C)[nH]3)CC2)cc1 534637887 XHLXQLDTBMSNRP-HNNXBMFYSA-N 298.434 3.346 0 50 CGAA Cc1cccc(NC2CCN([C@H](C)c3cnccn3)CC2)c1 184665586 FXEFIYOMPPAYKV-OAHLLOKOSA-N 296.418 3.423 0 50 CGAA CC(C)Cc1cc(CNC(=O)[C@H]2CCc3ccccc32)on1 670467964 FPULPLVJBJTSFH-KRWDZBQOSA-N 298.386 3.219 0 50 CGAA c1cc(CN2CCCC2)ccc1CN[C@@H]1CCCSC1 783530917 DFQXMQRRYPKUEP-QGZVFWFLSA-N 290.476 3.268 0 50 CGAA CC[C@H]1CCCCN1C(=O)c1cccc(F)c1F 465437 SUAYBLARCIKYJL-JTQLQIEISA-N 253.292 3.370 0 50 CGAA CCn1cc(-c2cc3ccccc3nc2OC)cn1 1875250243 IDFFEOGLEJVUOG-UHFFFAOYSA-N 253.305 3.127 0 50 CGAA CC(=O)c1ccc(C(=O)OC[C@@H]2CCCCC2(F)F)[nH]1 1875265850 KHVITEAWAUDBQH-JTQLQIEISA-N 285.290 3.200 0 50 CGAA COc1ccc(C)cc1NC(=O)Cc1ccc(F)cc1 5701500 KUPLWAXPUGRJOC-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA O=C(Nc1cccnc1)c1cccc(Br)c1 13234566 YBXUQVCTKPMFHF-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1ccccc1F 13648498 MHEILXKTPKZQFS-NSHDSACASA-N 255.292 3.417 0 50 CGAA Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)ncn2C 163066905 UJCZBSCLIFNKQK-UHFFFAOYSA-N 283.306 3.273 0 50 CGAA CC[C@H]1CC[C@H](C(=O)O)N1Cc1cccc2cccnc12 1875283330 NYRJPJWFRZAMKQ-LSDHHAIUSA-N 284.359 3.062 0 50 CGAA Cc1cc(NC(=O)[C@H]2[C@H]3c4ccccc4C[C@H]32)cnc1C 893809196 NOFRWXUURYWZPI-IXDOHACOSA-N 278.355 3.223 0 50 CGAA CC(C)(C)OC(=O)N1CCc2c(cnn2-c2ccccc2)C1 40448497 LYHUJTGYNNZGRH-UHFFFAOYSA-N 299.374 3.166 0 50 CGAA in-vitro Cc1c(CN)cccc1-c1ccc(N(C)C)cc1F 2325874610 UGOJMUQEIBZIQK-UHFFFAOYSA-N 258.340 3.326 0 50 CGAA Cc1cccc([C@H](C)C(=O)N[C@@H]2CC[C@@H]3[C@@H]2C3(F)F)c1 2325875094 FXTHKYQFOIGOOS-ASEORRQLSA-N 279.330 3.258 0 50 CGAA COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1 57670 LGTXUFBDCDFQIU-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro Oc1ccc(-c2nnc(-c3ccc(O)cc3)s2)cc1 389985 XMQUTIMDPCVAAQ-UHFFFAOYSA-N 270.313 3.283 0 50 CGAA COc1cc(OC)cc(C(=O)NC2CCCCCC2)c1 440694 PTXYKSVOXOCAPW-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA CCSc1nnc(NC(=O)c2cc(C)oc2C)s1 1056103 ROLGUTPQTGPFGL-UHFFFAOYSA-N 283.378 3.112 0 50 CGAA Cc1ccn2c(C=O)c(-c3ccc(F)cc3)nc2c1 1527475 BJJBRIIUAKQDHD-UHFFFAOYSA-N 254.264 3.261 0 50 CGAA COc1cc2c(cc1OC)[C@H]1Nc3ccccc3CN1CC2 4759773 XEEHFHPNPSXWEG-SFHVURJKSA-N 296.370 3.186 0 50 CGAA Fc1ccc(-c2noc(Cc3ccccc3)n2)cc1 6703915 IMTGFUQCCZWPOW-UHFFFAOYSA-N 254.264 3.467 0 50 CGAA CCOc1ccccc1NC(=O)Nc1cccc(C)n1 6715667 KSQWLRISVKJCFV-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA Cc1ccc(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)nc1C 412419734 NVUQFEMPMGSADC-SJORKVTESA-N 280.371 3.118 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c(C)c1 101889831 BBXMTKCKPIFHJE-BWQRHGBYSA-N 281.355 3.005 0 50 CGAA Cc1ccc(C)c(O[C@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 103477253 LRYOEERZOKOHLI-UGUYLWEFSA-N 287.403 3.376 0 50 CGAA Cc1cc(C)n(CC[C@H]2CC(=O)Nc3cc(O)c(C)cc32)n1 65506005 IPJOZTQNUCOLEN-ZDUSSCGKSA-N 299.374 3.030 0 50 CGAA Cc1nnsc1CN(C)CC[C@H](C)c1ccccc1 65499351 WIQQAQLYGBLHEB-LBPRGKRZSA-N 275.421 3.472 0 50 CGAA CCc1cccc(CN2CCC(O)(C(F)(F)F)CC2)c1 346516564 ZHKOZFUWRIWYDR-UHFFFAOYSA-N 287.325 3.138 0 50 CGAA O=C(Cc1cccc(Cl)c1)NCCCOC1CCCC1 67822089 SQRHIIJNBJKSHE-UHFFFAOYSA-N 295.810 3.348 0 50 CGAA O=C(O)c1ccc(-c2cccc(OC(F)(F)F)c2)nc1 20357765 LPRMIDAWXMTKGE-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA Cc1ccccc1[C@H]1CCCN1Cc1ncccc1C(=O)O 65452785 GBFLGULREGJXBE-QGZVFWFLSA-N 296.370 3.425 0 50 CGAA CCn1ncc(Cl)c1C(=O)Nc1cc(C)ccc1OC 2764834 YAAUMOHMNCGQDG-UHFFFAOYSA-N 293.754 3.126 0 50 CGAA O=C(O)[C@@H](Cc1ccco1)n1ccnc1-c1ccsc1 72149008 JERCVSBJRIRLOF-GFCCVEGCSA-N 288.328 3.073 0 50 CGAA CCN(C)Cn1nc(-c2ccc(C)cc2C)oc1=S 152373366 KBGONZGOFIDMML-UHFFFAOYSA-N 277.393 3.399 0 50 CGAA CCc1cc(C)c(C(=O)N2CCCC[C@H]2CCC(=O)O)o1 237125123 DZZQPBXGLHNSMR-LBPRGKRZSA-N 293.363 3.010 0 50 CGAA Fc1ccc(-c2ccc(CNCCCn3ccnc3)o2)cc1 35268960 YHHVCSOURGIXDM-UHFFFAOYSA-N 299.349 3.462 0 50 CGAA Cc1nc2ccc(C(=O)N3CCCC(C)(C)C3)cc2n1C 335387369 VPBZXOQOGZQBIS-UHFFFAOYSA-N 285.391 3.144 0 50 CGAA CC(=O)c1cccc(CN2CC(Oc3ccccc3C)C2)c1 72150504 KWHLFIZWLCNLQP-UHFFFAOYSA-N 295.382 3.461 0 50 CGAA C[C@H](C(=O)N1CCC2(CCOCC2)[C@H]1C)c1ccccc1 335830605 LPOBMEFQCINURQ-LSDHHAIUSA-N 287.403 3.208 0 50 CGAA COc1ccc([C@@H](C)N(C)C(=O)c2ccn(C)c2C)cc1 195036127 VJBXKGJVZILLAI-GFCCVEGCSA-N 286.375 3.175 0 50 CGAA CCc1cnc(C)nc1C[C@@H]1COc2c(cccc2OC)C1 95352312 UMEXHCSNDXWPHH-CYBMUJFWSA-N 298.386 3.150 0 50 CGAA CSCCc1nc(-c2scnc2C)n(C(C)(C)C)n1 95518740 BRTQZRNGTBQOTL-UHFFFAOYSA-N 296.465 3.371 0 50 CGAA C[C@H](Cc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1 95918189 WMXAWRKOHYXEQB-LBTNJELSSA-N 285.387 3.035 0 50 CGAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@@H]4CC[C@]35C)[C@H]1CC[C@H]2O 257346296 XPHGBPFEVNHDGX-ZPHWJDLPSA-N 290.447 3.361 0 50 CGAA C[C@H](NC(=O)c1cnc(O)c(Cl)c1)C1=CCCCC1 820723371 LJXMCNGMEHDQNU-VIFPVBQESA-N 280.755 3.059 0 50 CGAA CC[C@H](c1ccccn1)N(C)C(=O)c1ccncc1Cl 952967162 AKDQROVWGSMDAJ-CQSZACIVSA-N 289.766 3.353 0 50 CGAA Cc1cccc(CN(C)C[C@@H](C)CN2CCCC2)c1 952873773 OGYFCRVHRGLKMG-MRXNPFEDSA-N 260.425 3.159 0 50 CGAA Cc1oncc1-c1csc(Cc2cn3ccccc3n2)n1 194940637 JELFSOZZYHTIQB-UHFFFAOYSA-N 296.355 3.345 0 50 CGAA COCCCCN[C@@H](Cc1ccncc1)c1ccccc1 1615587505 FVCOCFLQNBZJPZ-SFHVURJKSA-N 284.403 3.382 0 50 CGAA CC1(C)CC[C@H](N2CCC(CCN3CCCC3=O)CC2)C1 1857676595 JJMZVEXEHRKVCO-INIZCTEOSA-N 292.467 3.290 0 50 CGAA CN1CCc2cc(-c3ccc4scnc4c3)cnc21 1875243945 FNZKZQJVDJNOPS-UHFFFAOYSA-N 267.357 3.351 0 50 CGAA C[C@@H](c1cnn(C)c1)c1nc(-c2ccsc2Cl)no1 351238345 JPSYAEKAADPCSY-ZETCQYMHSA-N 294.767 3.337 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)c1ccncc1 6698202 SRDYKTWIDMEPME-ZIAGYGMSSA-N 260.381 3.416 0 50 CGAA C[C@@H](c1ccccc1)[C@@H](NC(=O)Oc1ccccc1)C(=O)O 5721821 RFROIAJPXJVKOI-SWLSCSKDSA-N 299.326 3.032 0 50 CGAA C/C=C(\C)CN1CC[C@]2(CCCN(CC(C)(C)C)C2=O)C1 11878701 HDAFYYCSXWCGCL-PRWGNSRSSA-N 292.467 3.313 0 50 CGAA C[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C 12381099 RFWNGHPSVIKAAV-SNVBAGLBSA-N 253.773 3.433 0 50 CGAA COc1cc(OC)c(C=O)c(OCc2ccccc2)c1 336387 IEOLWCTZTPYZGN-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1C(=O)O 2580913 LNTUNTBYAAXKKX-UHFFFAOYSA-N 285.727 3.410 0 50 CGAA in-vitro O=C(NCc1cccnc1)N[C@H]1CCCc2cc(F)ccc21 125411503 DZIZMTJQCSLBHJ-INIZCTEOSA-N 299.349 3.098 0 50 CGAA C[C@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 12661494 YEGMPKMZVATEJJ-AFAVFJNCSA-N 277.408 3.173 0 50 CGAA biogenic c1ccc2c(c1)CC(SCCCc1ncc[nH]1)=N2 952884363 ZARYCWVYQBEHME-UHFFFAOYSA-N 257.362 3.362 0 50 CGAA COc1cccnc1CN1CC(C)(C)[C@@H]1c1ccncc1 1875299834 XWTULRSPVHCUKC-INIZCTEOSA-N 283.375 3.068 0 50 CGAA Cc1ccc(C)c(CN2CCC[C@@H](CC(=O)O)CC2)c1 299746582 YFMMJUSJCNTEDL-OAHLLOKOSA-N 275.392 3.380 0 50 CGAA Nc1cccc(Oc2ncc(C3[C@H]4CCC[C@H]34)cn2)c1 2325802243 SYSUVASPTWYESP-KBPBESRZSA-N 267.332 3.365 0 50 CGAA Cc1ccc([C@H]2C[C@@H](C)N(c3ccc(C(=O)O)cn3)C2)cc1 2325854702 QRWSFOBDAGFCDV-CJNGLKHVSA-N 296.370 3.471 0 50 CGAA COC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 30781 YXRDYMBLZRYFQC-UHFFFAOYSA-N 283.327 3.045 0 50 CGAA Cc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 281734 FRZCXJROWSIXPR-UHFFFAOYSA-N 270.719 3.348 0 50 CGAA CCc1cccc(NC(=O)OCc2cccnc2)c1 398608 SXHLTULFEJUDGJ-UHFFFAOYSA-N 256.305 3.393 0 50 CGAA C[C@@H](CC(=O)NCc1ccccc1)c1ccccc1 405522 OXYHDNWIXWMRDV-AWEZNQCLSA-N 253.345 3.497 0 50 CGAA COc1cccc(COc2ccc3ccc(=O)oc3c2)c1 457522 JTXXBKWZLWHUNV-UHFFFAOYSA-N 282.295 3.381 0 50 CGAA biogenic O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCC1 1054854 ZWCYXXWRFSNWFJ-UHFFFAOYSA-N 291.734 3.073 0 50 CGAA Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)C[C@H]2C 2148494 FJDHGEBYIWEQTG-SECBINFHSA-N 257.333 3.119 0 50 CGAA biogenic CC(C)Cc1cc(C(=O)N[C@H](C)c2ccccc2)no1 3909059 WMXYLASOOCWSQO-GFCCVEGCSA-N 272.348 3.364 0 50 CGAA C[C@H]1C[C@H](C)CN(C2CCN(Cc3cccnc3)CC2)C1 4712163 WSHXXAJVMARHCF-HOTGVXAUSA-N 287.451 3.024 0 50 CGAA COc1cc(NC(=O)[C@@H](N)CC(C)C)cc2ccccc12 4899425 MVVPAYGKZXZGRC-HNNXBMFYSA-N 286.375 3.160 0 50 CGAA in-vitro CC(C)c1ccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 6731694 JPBSFKCPLKXKAU-CHWSQXEVSA-N 276.380 3.451 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccnc1 7380649 JGWXXICIBMPGJD-OAHLLOKOSA-N 270.332 3.186 0 50 CGAA CC1CCN(CCOCCOc2ccc(Cl)cc2)CC1 8750476 RILQYHFVHUJENE-UHFFFAOYSA-N 297.826 3.467 0 50 CGAA O=c1c2sccc2[nH]c(=S)n1Cc1ccccc1F 100020649 DPCBLSGJRQXASO-UHFFFAOYSA-N 292.360 3.308 0 50 CGAA Clc1ccc(-c2ccnc(N3CCCC3)n2)cc1 67320829 NXLUXCLFDGYHQA-UHFFFAOYSA-N 259.740 3.397 0 50 CGAA CCOC1(C)CCN(c2ncnc3c(F)cccc23)CC1 488472058 YDYPHIYSNILDMJ-UHFFFAOYSA-N 289.354 3.164 0 50 CGAA NC(=O)c1cccc(/C=C/c2ccc(C(F)(F)F)cc2)n1 216451956 WBTSLRZFLBHRQS-RMKNXTFCSA-N 292.260 3.370 0 50 CGAA Cc1ccc(F)c(CN(C)C[C@@H]2CCCCN2C)c1 215417059 BYQSJYORRSTDFL-HNNXBMFYSA-N 264.388 3.050 0 50 CGAA Fc1cccc(OC2CCN(Cc3cccnc3)CC2)c1 72166726 AARPNVZDUIZVIK-UHFFFAOYSA-N 286.350 3.264 0 50 CGAA CC[C@H](C)c1csc([C@@H]2CN3CCC[C@H]3CO2)n1 252716117 XPMGWZIGKOWGRD-GVXVVHGQSA-N 266.410 3.192 0 50 CGAA Brc1ccc(-c2ccnc3ccnn23)cc1 32091927 STTJLSWXAURIKK-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA Clc1ccc(CN2CC[C@@H](C3CCNCC3)C2)cc1 71762175 ZFSMTOLZEIAVKI-OAHLLOKOSA-N 278.827 3.162 0 50 CGAA CC(C)n1cnnc1CN1C[C@@H](c2ccccc2)C(C)(C)C1 426571542 BSLLIVQSEIJTHE-INIZCTEOSA-N 298.434 3.485 0 50 CGAA COc1cccnc1-c1cc(F)cc2cccnc12 426504477 LZSPWFPBYZUIJD-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA CNC(=O)c1ccccc1-c1ccc([C@@H](C)N(C)C)cc1 426612516 FDGLQPSMZDMPSP-CYBMUJFWSA-N 282.387 3.336 0 50 CGAA CC(C)CNc1nc(C(=O)NCc2cccs2)cs1 44916435 AFFIFXJRPHPKLL-UHFFFAOYSA-N 295.433 3.203 0 50 CGAA Cc1cnc(C)c(-c2cc(F)cc3cccnc23)n1 426727293 AUUYZSZNCFQIQG-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA Cc1cc(N2CCC[C@H](CN3CCCCC3)C2)ccn1 96161518 JBBWIJFLXRSYES-MRXNPFEDSA-N 273.424 3.092 0 50 CGAA C=Cc1ccc(NC(=O)NC[C@H](CC)OCC)cc1 97179488 DQKZXVXESABRSE-AWEZNQCLSA-N 262.353 3.266 0 50 CGAA C[C@@H](c1ccccc1)N(C(=O)c1cc2n(n1)CCC2)C1CC1 294675238 JJKBJKXBBXLRLN-ZDUSSCGKSA-N 295.386 3.195 0 50 CGAA CCCN(CCO)Cc1csc2ccc(F)cc12 252496334 PGXBQYIZJBOTMB-UHFFFAOYSA-N 267.369 3.245 0 50 CGAA CCn1ncc(C)c1NC(=O)c1ccc(OC)c(Cl)c1 618433827 BNWBISBKYQUKIL-UHFFFAOYSA-N 293.754 3.126 0 50 CGAA Clc1cccc(C2(N[C@H]3CCCOC3)CC2)c1 534584086 SJLIRPGMYXRVLR-ZDUSSCGKSA-N 251.757 3.098 0 50 CGAA CC[C@H](C)[C@](C)(CC(=O)O)NC(=O)OCc1ccccc1 686787205 GGBVTPYQMYRCHL-LRDDRELGSA-N 293.363 3.192 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1 98174789 PSPZHJCIFHRWNP-UHFFFAOYSA-N 268.341 3.107 0 50 CGAA in-vitro CCOC(=O)[C@H](C)[C@H](C)N[C@@H](C)c1c(F)cccc1F 170079861 WPZFNHLQWOVUMX-VWYCJHECSA-N 285.334 3.203 0 50 CGAA CCOc1ccccc1C(=O)NCC[C@H]1CCO[C@@H](C)C1 273640939 YAQHJYSORAYUBH-KBPBESRZSA-N 291.391 3.020 0 50 CGAA Cc1noc(C)c1CN(C)Cc1nc2c(s1)CCCC2 65469518 LFCXIZKFDLQQEF-UHFFFAOYSA-N 291.420 3.259 0 50 CGAA C[C@H](c1cccs1)N(C)C(=O)[C@@H]1CCC[C@@H](C(=O)O)C1 224575585 JCZCBEFJTFODEQ-IJLUTSLNSA-N 295.404 3.159 0 50 CGAA Cc1nc(N[C@@H]2CCCN(C(=O)C(C)C)C2)ccc1Cl 1529151988 IILONSSNCKXQHQ-GFCCVEGCSA-N 295.814 3.102 0 50 CGAA Cc1cc(C#N)cc(C)c1CNC(=O)OC(C)(C)C 144556693 UPWSDGCIVQPCHO-UHFFFAOYSA-N 260.337 3.200 0 50 CGAA CCCc1sc(C(=O)NC2CC2)cc1Br 13327837 CZRJVWRVJNUMBM-UHFFFAOYSA-N 288.210 3.355 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(C)c1 16578853 WOVHVPXCBZONLE-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA CN(C)Cc1ccc(Cn2ccnc2-c2cccnc2)cc1 1857731946 VLSNMIFWZQZCEV-UHFFFAOYSA-N 292.386 3.055 0 50 CGAA Cc1cc(-c2nccn2[C@@H]2CCCC[C@H]2O)ccc1O 1875251350 AKLZZQMCUPWRTQ-UKRRQHHQSA-N 272.348 3.040 0 50 CGAA O=C(Nc1ccc(F)c(F)c1)NC1CCCCC1 473929 VXVLKNJPTKDNCL-UHFFFAOYSA-N 254.280 3.419 0 50 CGAA O=C(O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 4243858 WCZPMEQHESUUAM-UHFFFAOYSA-N 257.076 3.082 0 50 CGAA in-vitro CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 245239899 NCGSGNHLSJWIGX-WMHQRMGPSA-N 299.370 3.271 0 50 CGAA CC[C@@H](C(=O)O)N1CCC[C@@H](c2ccccc2)CC1 248975121 QOALGOHAPASWNV-CABCVRRESA-N 261.365 3.119 0 50 CGAA Cc1occc1C(=O)N1C[C@H](N(C)C)CCc2ccccc21 857933393 YLKSBRBQHVKNIV-OAHLLOKOSA-N 298.386 3.111 0 50 CGAA c1cc(-c2cnn3cccnc23)c2cnsc2c1 1875358066 IDENXEPPAQRTDF-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA CSc1ccc(CN(C)C[C@H]2CCCCO2)cc1 42364962 OMQAFWHSPRMESA-CQSZACIVSA-N 265.422 3.409 0 50 CGAA COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 258541 HEIPFULVZGXCFU-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA biogenic COc1cccc(OC)c1C(=O)N[C@@H](C)c1ccccc1 299894 ANJUUMLKPZLRGR-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA biogenic Cc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(C)c1 456418 SJTARRJRLDKIHQ-UHFFFAOYSA-N 298.411 3.359 0 50 CGAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1F 578701 ZWSJESOGRWJBFQ-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA S=C(NCCc1ccccn1)Nc1ccccc1Cl 1137792 WQFKMIALTUTPMK-UHFFFAOYSA-N 291.807 3.264 0 50 CGAA Fc1cc(I)ccc1C(F)(F)F 2379370 AXHWCGXNDYZNFA-UHFFFAOYSA-N 289.997 3.449 0 50 CGAA in-vitro CN(C)CCCOC(=O)c1ccc(C(C)(C)C)cc1 2814348 KEDJMZYYCGMBRB-UHFFFAOYSA-N 263.381 3.093 0 50 CGAA Cc1cc(Br)c(C)c2sc(N)nc12 3676514 VPBSALFSVUNNPH-UHFFFAOYSA-N 257.156 3.258 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)c(C(=O)O)c1 4823881 OKEMATOQIHQYJW-LBPRGKRZSA-N 299.326 3.099 0 50 CGAA Cc1ccc(OC(C)(C)C(=O)Nc2cccc(C)n2)cc1 6627385 ONFQMSNCLPCNMZ-UHFFFAOYSA-N 284.359 3.495 0 50 CGAA C[C@H]1CCc2sc(C(=O)NCc3cccnc3)cc2C1 8710772 PKONQQIGWMXTTI-NSHDSACASA-N 286.400 3.198 0 50 CGAA Cc1ccc([C@@H]2C[C@H](C)CCN2C(=O)C[C@@H](O)C(C)C)o1 246378562 ZIEYUBSCVLYHPA-VHDGCEQUSA-N 293.407 3.295 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 103477189 XENJIMNXQLZSMD-MNXVOIDGSA-N 293.794 3.412 0 50 CGAA CC(C)N(Cc1ccccc1Cl)C(=O)[C@H]1CCN(C)C1 63846514 NLDPAKFLWMVKTB-AWEZNQCLSA-N 294.826 3.029 0 50 CGAA CCOC(=O)c1cc(Br)ncc1C(F)(F)F 309168574 JEYYZCZFPDXSNS-UHFFFAOYSA-N 298.058 3.040 0 50 CGAA Cc1cc(Br)c(F)cc1NCc1ncc[nH]1 135226460 JBWHVFHCTIUTLS-UHFFFAOYSA-N 284.132 3.232 0 50 CGAA COC[C@H](C)NCCc1c(OC)ccc2ccccc12 65404560 VUJJHORLIRHWHH-ZDUSSCGKSA-N 273.376 3.015 0 50 CGAA CCC(C)(C)NC(=O)[C@H](C)N1CC[C@@H](c2ccccc2)C1 229720123 UVVCEZALBQSUGV-GOEBONIOSA-N 288.435 3.169 0 50 CGAA Cc1ccc2oc(C(=O)N(C)CCc3ccccn3)cc2c1 65507909 DMKLOFWWLXVDHK-UHFFFAOYSA-N 294.354 3.451 0 50 CGAA COC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)c(F)c1 1392769 AFKQHNPGWANCRM-LLVKDONJSA-N 274.291 3.433 0 50 CGAA O=C1CS[C@@H](c2cccc(O)c2)N1Cc1ccccc1 4110164 QKQCYQIXDAZQGC-INIZCTEOSA-N 285.368 3.166 0 50 CGAA Cc1cccc2[nH]c([C@H]3CCCN(c4cnccn4)C3)nc12 77323276 FLBNKZQNUBZRRN-ZDUSSCGKSA-N 293.374 3.045 0 50 CGAA COc1ccc([C@H](CN(C)C)NCc2cccs2)cc1 253416453 DOIMPAVXGWRFRV-INIZCTEOSA-N 290.432 3.149 0 50 CGAA Cc1[nH]nc2ncc(CN3C[C@H](C)Oc4ccccc43)cc12 361270915 HLBPOMJAAPXXTC-NSHDSACASA-N 294.358 3.054 0 50 CGAA Cc1ccc2c(c1)N(C(=O)Cc1ccc(O)cc1)CCC2 154580711 ZBNZCOSSKSGRKC-UHFFFAOYSA-N 281.355 3.223 0 50 CGAA CN(Cc1cc2ccccc2o1)C(=O)CCc1ccncc1 174694698 MYSLVTGBVUCBJY-UHFFFAOYSA-N 294.354 3.419 0 50 CGAA CCCc1nc(CN2C[C@@H](c3cccs3)C[C@H]2C)no1 366647994 ZAYCHYILCGJSPN-NEPJUHHUSA-N 291.420 3.462 0 50 CGAA Cc1cccc(C)c1NC(=O)N[C@@H](C)C(C)(F)F 334500612 VZLYGKONHWSFOS-JTQLQIEISA-N 256.296 3.469 0 50 CGAA C[C@@]1(Cn2ccnc2-c2ccc(-c3cc[nH]n3)o2)CCCO1 82107266 KGUBNOQGGLYANB-INIZCTEOSA-N 298.346 3.102 0 50 CGAA CSCC(=O)N1CC[C@@H](c2ccccc2Cl)C1 221406201 XFIJNJRLJNYXEH-SNVBAGLBSA-N 269.797 3.019 0 50 CGAA CC(C)Oc1cccc(CNC(=O)Cc2cccs2)c1 46655888 BSNDPIQGQGPMPS-UHFFFAOYSA-N 289.400 3.394 0 50 CGAA CC(C)(C)CCC(=O)NCc1ccc(-c2ncon2)cc1 426651327 MPIDXWXZSUXBDG-UHFFFAOYSA-N 287.363 3.179 0 50 CGAA CCCc1nc(-c2nc(-c3ccncc3)no2)cs1 96152129 OEIPCLYVJCODER-UHFFFAOYSA-N 272.333 3.208 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N(C)C3CCNCC3)cc2)o1 97604231 JHNAGKYOYIULFF-UHFFFAOYSA-N 298.386 3.079 0 50 CGAA Clc1ccc(CCc2nc([C@H]3CCOC3)no2)cc1 96149239 DPMWVJLVYHNTQZ-NSHDSACASA-N 278.739 3.012 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C)c1 239434109 YZPOFGUAYMVABJ-ZQDZILKHSA-N 299.370 3.073 0 50 CGAA c1ccc(CO[C@@H]2CCC[C@H]2Nc2ccncn2)cc1 91754585 AEGYHUSKAYXAJR-HUUCEWRRSA-N 269.348 3.026 0 50 CGAA CC(=O)c1ccc(NCCO[C@@H]2CCCC[C@@H]2C)nc1 180980020 FKGXDTSMFSOURU-SWLSCSKDSA-N 276.380 3.291 0 50 CGAA N#Cc1ccnc(N[C@@H]2CC[C@H](c3cccc(F)c3)C2)n1 296792285 OIDWQZHXTKDBRQ-GXTWGEPZSA-N 282.322 3.236 0 50 CGAA C1=C[C@H]2CC[C@H]1[C@H]1[C@H]2[C@H]2N=N[C@@H]1[C@@H]1[C@H]3C=C[C@@H](C3)[C@@H]21 252427910 JYYHXKDYHIIMMO-BKPBEFKUSA-N 252.361 3.470 0 50 CGAA CCC1(CC)C[C@H]1CNC(=O)c1cc(O)ccc1F 822677208 ZLEJEWAWDLZLCG-JTQLQIEISA-N 265.328 3.087 0 50 CGAA Clc1ccc(-c2csc([C@H]3CCCO3)n2)nn1 408518919 KDOWMQJCFDWNJB-SECBINFHSA-N 267.741 3.105 0 50 CGAA CC[C@@H](Nc1ccc(C(C)=O)cn1)[C@@H]1CCCCO1 585091325 KILGDQMNSHHQEH-KGLIPLIRSA-N 262.353 3.044 0 50 CGAA FC(F)(F)CC1CCN(Cc2cnc(Cl)cn2)CC1 585081321 CYBSHTFCIQHLPK-UHFFFAOYSA-N 293.720 3.294 0 50 CGAA Cn1ccc2cccc(NC(=O)NCc3ccco3)c21 191000572 MLUCUKBVXUTSFP-UHFFFAOYSA-N 269.304 3.093 0 50 CGAA CC[C@@H](NCc1ccc(Br)o1)[C@@H]1CCCO1 191486474 OSUQLHSUGOLRDF-MNOVXSKESA-N 288.185 3.089 0 50 CGAA CC(C)OC1CCC(NC2CCN(C(C)C)CC2)CC1 195557905 KJBHCAPSYLSEAO-UHFFFAOYSA-N 282.472 3.185 0 50 CGAA Cc1cc(C)c2cc(C(=O)OC[C@@H]3CCO[C@H]3C)[nH]c2c1 793436951 ZQEBBBJRISKEPD-STQMWFEESA-N 287.359 3.367 0 50 CGAA CC(C)(C)O[C@H]1C[C@H](Nc2nnc(C(F)(F)F)s2)C1 656222027 CNJKIOVSYGECIV-LJGSYFOKSA-N 295.330 3.315 0 50 CGAA O=Cc1ccc(OC(F)(F)F)c(Br)c1 16158085 OCIAOFZMQWTYNX-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA in-vitro Cc1cn2c(-c3cc(C)c(O)cc3F)cccc2n1 1772815777 WTVKGKPWHXXLNM-UHFFFAOYSA-N 256.280 3.463 0 50 CGAA C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1 11823774 LEANCXGFUTZVNL-AWEZNQCLSA-N 269.344 3.162 0 50 CGAA Cn1c(/C=C/c2ccccc2)nc2ccccc2c1=O 4558065 YLOUEMIBFMQVRP-VAWYXSNFSA-N 262.312 3.104 0 50 CGAA Cn1ccc2c(-n3ccnc3-c3ccncc3)cccc21 1857689895 NZYGGTXZKWICJQ-UHFFFAOYSA-N 274.327 3.426 0 50 CGAA CCc1cc(NC(=O)[C@@H](C)c2ccnn2C)ccc1C 421506991 KDUQSJOGOYVKJY-LBPRGKRZSA-N 271.364 3.033 0 50 CGAA C[C@@H]1CCCCN1C(=O)CNc1cccc(-c2ccon2)c1 901487102 KFVUMCYVALTLNY-CYBMUJFWSA-N 299.374 3.155 0 50 CGAA Cc1ocnc1-c1noc(C[C@@H]2C[C@H]2c2ccccc2)n1 952845751 QFDFSXJIWMGZOS-STQMWFEESA-N 281.315 3.379 0 50 CGAA CN(Cc1ncccn1)C(=O)CCCC1CCCCC1 952993976 MMXDNZRMUACNSG-UHFFFAOYSA-N 275.396 3.186 0 50 CGAA Cc1csc(Cl)c1C(=O)N[C@H]1CN(C)C2(CCC2)C1 1875298247 UBBOREDGNLNRRH-SNVBAGLBSA-N 298.839 3.067 0 50 CGAA COc1ccc(NC(=O)Nc2nccc(C3CC3)n2)cc1 1875296569 DJVYUARPMPKOLT-UHFFFAOYSA-N 284.319 3.007 0 50 CGAA O=C(N1CCC1)N1CCc2cc(-c3ccccc3)oc2C1 1875285899 FNWCVIADIDNQPR-UHFFFAOYSA-N 282.343 3.130 0 50 CGAA c1ccc([C@@H]2CCN(CCNC3CCCC3)C2)cc1 50600902 NVNMABOONBOTMC-MRXNPFEDSA-N 258.409 3.008 0 50 CGAA CC(C)Cc1nnc(NCc2ccc3c(c2)CCO3)s1 181937755 MDMOHQHSCOUNDD-UHFFFAOYSA-N 289.404 3.284 0 50 CGAA CC1(C)C(=O)O[C@@H](c2ccco2)C2(CCCCC2)C1=O 139814 PWQAMZJXFCYDOX-LBPRGKRZSA-N 276.332 3.423 0 50 CGAA biogenic COc1cc(Nc2cc(C)nc3cc(C)nn23)cc(OC)c1 1772631644 BNHQBAIXWSLNHD-UHFFFAOYSA-N 298.346 3.107 0 50 CGAA Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1cccc(O)c1 2325749125 SVOHKFBRNNAFSW-HZPDHXFCSA-N 299.414 3.202 0 50 CGAA CC(C)c1ccc(O)c(-c2ccc(C(N)=O)cc2)c1 2325825324 MKOPNDAISTVOAW-UHFFFAOYSA-N 255.317 3.282 0 50 CGAA COc1ccc(C)cc1NC(=O)c1ccc(OC(C)=O)cc1 30277 HNBJBIGDQBZLNT-UHFFFAOYSA-N 299.326 3.181 0 50 CGAA Cc1ccc2ncnc(Nc3cccc(C(=O)O)c3)c2c1 151218 GCEMMLDIYZUPDK-UHFFFAOYSA-N 279.299 3.380 0 50 CGAA COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 236074 KUFKQELIHBOUEA-UHFFFAOYSA-N 266.300 3.121 0 50 CGAA CCN(C(=O)COc1ccccc1C)c1ccccc1 358949 KTAWWEZKVHVHHV-UHFFFAOYSA-N 269.344 3.427 0 50 CGAA O=C(COc1ccc(F)cc1)Nc1c(F)cccc1F 460004 PIZLREWQOPECGM-UHFFFAOYSA-N 281.233 3.121 0 50 CGAA O=C(Oc1ccc(Cl)c2cccnc12)N1CCCC1 611388 CYOADUXAHDXRSK-UHFFFAOYSA-N 276.723 3.483 0 50 CGAA CCCOc1ccc(C(=O)N2CCCCC2)cc1OC 2473163 XHISIWGFKGUXHI-UHFFFAOYSA-N 277.364 3.110 0 50 CGAA C[C@@H](c1ccccc1[C@H](O)c1ccccc1)N(C)C 2904897 LISUDWGNQOAYJR-SUMWQHHRSA-N 255.361 3.391 0 50 CGAA C[C@@H](O)CNCc1ccc(-c2ccc(Cl)cc2)o1 4942881 YYNQZAXMBRDIRJ-SNVBAGLBSA-N 265.740 3.070 0 50 CGAA Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2)c(C)c1 6701574 KLQCODNEBZZKRL-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA COCCNCc1ccccc1OCc1ccc(F)cc1 6701963 DZYDFQVWLZTERI-UHFFFAOYSA-N 289.350 3.141 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1 6931711 JVXXEVMITMKIIE-SNVBAGLBSA-N 277.270 3.371 0 50 CGAA C[C@H](CNC(=O)c1cccc(F)c1)c1ccccc1 23080265 FTLUAPNCLYHAJR-GFCCVEGCSA-N 257.308 3.359 0 50 CGAA Cc1nc(-c2cccnc2)sc1C(=O)NC1CCCC1 22237470 MHDACXUQEFRCKQ-UHFFFAOYSA-N 287.388 3.186 0 50 CGAA COc1ccc([C@@H](O)c2ccc(C)cc2)cc1OC 4255580 BTFIXJLGWITJDU-INIZCTEOSA-N 258.317 3.094 0 50 CGAA O[C@@H](CNc1nccc(C2CCCC2)n1)c1ccccc1 71765578 APZRJMMDVPQJCR-INIZCTEOSA-N 283.375 3.280 0 50 CGAA CCCCc1nc(Cl)c(CN(C)Cc2ccon2)[nH]1 215760349 LLISERWAJGSFQP-UHFFFAOYSA-N 282.775 3.026 0 50 CGAA Cc1ccc(-c2ccc(CN3CCOCC3)cn2)c(C)c1 215327219 WMGBFFUPGISRNA-UHFFFAOYSA-N 282.387 3.198 0 50 CGAA CC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2cccnc2)n1 333646832 YGJQEBHDNHXIOI-VXGBXAGGSA-N 273.336 3.050 0 50 CGAA O=C(CC1CCCCC1)Nc1nnc([C@H]2CCCO2)s1 36353239 MAJXAUWVNLMRPH-LLVKDONJSA-N 295.408 3.299 0 50 CGAA O=C(c1cccc(O)c1)N1CC[C@@H](c2ccc(F)cc2)C1 334853809 XFDROJYSMSSPQK-CQSZACIVSA-N 285.318 3.161 0 50 CGAA Cc1cc(C(=O)N2CCCCC[C@@H]2CC(C)C)no1 129699268 UABYESIHRYHTFK-CYBMUJFWSA-N 264.369 3.414 0 50 CGAA CC1(C(=O)N2CCC(Cc3cccnc3)CC2)CCC1 335946567 CFLUUOYZIYXINU-UHFFFAOYSA-N 272.392 3.053 0 50 CGAA CC[C@H]1CC[C@H](C(=O)N2CCC(c3cnc[nH]3)CC2)CC1 336524156 PQNWKXNGEGEHGE-CTYIDZIISA-N 289.423 3.332 0 50 CGAA O=c1c2ccccc2cc2n1CCN2c1ccccc1 71772421 BOIUOHMSAFRXHU-UHFFFAOYSA-N 262.312 3.153 0 50 CGAA COc1ccc(-c2cc(Br)on2)cc1 198658360 JSULHMMHELCHGR-UHFFFAOYSA-N 254.083 3.113 0 50 CGAA C[C@@H]1CCc2ccccc2N1C(=O)c1ncn(C(C)(C)C)n1 291274904 YHUZTYBNKJBYQF-GFCCVEGCSA-N 298.390 3.015 0 50 CGAA COCCOc1ccc(-c2ncc(C(C)C)cn2)cc1 426430585 CMMMVAFVGCHFGE-UHFFFAOYSA-N 272.348 3.292 0 50 CGAA CC(C)n1ccnc1CN1C[C@H](Cc2ccccc2)CC1=O 95531573 OEAJMBUEWPOLQB-MRXNPFEDSA-N 297.402 3.055 0 50 CGAA NC(=O)c1ccccc1-c1ccc(C(=O)C2CC2)c(F)c1 96162181 LSMNTTPBKZPYIQ-UHFFFAOYSA-N 283.302 3.184 0 50 CGAA CCN(CC[C@H](C)c1ccc(C)o1)Cc1nc(C)no1 97696304 JFDDCDGEKCDHLJ-NSHDSACASA-N 277.368 3.295 0 50 CGAA c1cnc2c(OCCN[C@@H]3CCCSC3)cccc2c1 534579735 CJTFKCYOIYQOOR-CQSZACIVSA-N 288.416 3.099 0 50 CGAA CSCC[C@@H](C(=O)Nc1cccc(C)n1)n1cccc1 575444478 GANVONPKDASQCB-ZDUSSCGKSA-N 289.404 3.124 0 50 CGAA Cc1c(CN[C@H](C)CCc2c[nH]c3ccccc23)cnn1C 584899990 RNBUOVGTIQFNKU-CYBMUJFWSA-N 296.418 3.321 0 50 CGAA FC1(F)CC(NC2CCN(Cc3ccccc3)CC2)C1 277747590 VVPRACGLSOVITB-UHFFFAOYSA-N 280.362 3.038 0 50 CGAA COc1ccc(CNCCc2ccc3[nH]ccc3c2)cc1O 408515731 YZSTUVWPFQGNRW-UHFFFAOYSA-N 296.370 3.214 0 50 CGAA Cc1ccc(CN(C)Cc2ccc(F)cn2)c(C)c1 170605160 HAJQSEIDDAGQDQ-UHFFFAOYSA-N 258.340 3.470 0 50 CGAA O=C(c1ccccc1NCc1ccccc1)N1CC(F)C1 680262965 WLBHORICWIFIJD-UHFFFAOYSA-N 284.334 3.093 0 50 CGAA Cc1c([C@H](C)Nc2nc(C(C)(C)C)ns2)cnn1C 188447419 OLCLAIGSKHPGHN-QMMMGPOBSA-N 279.413 3.051 0 50 CGAA C[C@@H]1CO[C@H](c2cccc(Cl)c2)CN1Cc1ccon1 189509153 XQJHGMQPNUNNKM-ABAIWWIYSA-N 292.766 3.290 0 50 CGAA O=C(c1cc2ccccc2s1)N1CCC[C@H]1C1(O)CC1 1772809129 NAQFEBAVQSXMDO-AWEZNQCLSA-N 287.384 3.031 0 50 CGAA COc1cccc(NC(=O)COc2ccc(C)cc2)c1 335637 FYVHREIZWBKBGW-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA CC1(C)C[C@@H](NCc2c[nH]c3ccccc23)CCO1 215596171 UUBZRPVUSLGJLM-ZDUSSCGKSA-N 258.365 3.215 0 50 CGAA Cc1ccc(CC2(N[C@H](C)CN(C)C(C)C)CC2)cc1 1506410021 QPUFPUDZSKJFIA-MRXNPFEDSA-N 274.452 3.388 0 50 CGAA CCc1nc(C)sc1CNc1nc(C)ncc1Cl 1772701993 TXOZEAQPXAUXHU-UHFFFAOYSA-N 282.800 3.378 0 50 CGAA COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1 5733551 LZERJKGWTQYMBB-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro CCCC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1 14258405 OPKBZVYTSQUSLU-UHFFFAOYSA-N 262.353 3.410 0 50 CGAA Cc1ccc(CS(=O)(=O)NC(C(C)C)C(C)C)cc1 16577439 CGGPRFRSPYEROA-UHFFFAOYSA-N 283.437 3.095 0 50 CGAA COC(=O)c1cc(C2CC2)ccc1Br 168787011 SOKOPEFXQYUWEQ-UHFFFAOYSA-N 255.111 3.113 0 50 CGAA Cc1ccccc1NC(=O)CSc1ccccc1N 559314 PGBTUYAMVQKJKU-UHFFFAOYSA-N 272.373 3.308 0 50 CGAA C[C@@H](c1noc([C@H]2CCCO2)n1)c1c(F)cccc1F 328593764 GHGZXNYFFADNBT-LDYMZIIASA-N 280.274 3.351 0 50 CGAA CC1(C)CC[C@@H](C(=O)Nc2nc3cccc(Cl)c3[nH]2)O1 331800691 VHJLSAHQHVDOAE-JTQLQIEISA-N 293.754 3.112 0 50 CGAA Cc1ccc(NC(=O)NCCc2cccs2)cc1 9190760 MZEQAXFSSLFSEQ-UHFFFAOYSA-N 260.362 3.421 0 50 CGAA C[C@@H]1CN(C(=O)C2(C(F)F)CC2)CCc2ccccc21 844930337 XZGWDSVLCNYUFR-LLVKDONJSA-N 279.330 3.220 0 50 CGAA O=C1[C@H](Nc2ccccc2)CCN1c1ccc(F)cc1 1875310049 AYRGIIYIAVBWAW-OAHLLOKOSA-N 270.307 3.043 0 50 CGAA CCc1cnc(NCc2cnc3ccccc3c2)nc1 95385034 XHCFMVMRJOSQKC-UHFFFAOYSA-N 264.332 3.199 0 50 CGAA COc1ccc(CCCc2nc(C(C)C)n[nH]2)cc1 824662344 UZALLNXINSJODH-UHFFFAOYSA-N 259.353 3.112 0 50 CGAA CC[C@@H]1CCC[C@H](NCc2cn(CC(C)C)nn2)CC1 2325776952 PWAHVVQKCLMVDC-CABCVRRESA-N 278.444 3.383 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)cc1 2325863612 PYZSCGLDGUXXMQ-DZKIICNBSA-N 271.408 3.116 0 50 CGAA COc1ccc(OCCN[C@@H]2CCC[C@H](OC)CC2)cc1 885908500 TUOIUNXMZUTJCK-CABCVRRESA-N 293.407 3.011 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 103692 RIPUIEQHIHOULS-CXAGYDPISA-N 289.375 3.461 0 50 CGAA CCSc1nnc(NC(=O)c2ccccc2C)s1 311675 QXOZXBBZQGHGLA-UHFFFAOYSA-N 279.390 3.211 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)NCC(C)C 433965 IHOYOMKMJNUULY-UHFFFAOYSA-N 258.321 3.036 0 50 CGAA Cc1ccc(OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1 441167 JHZKOFJJDWDUDD-UKRRQHHQSA-N 261.365 3.069 0 50 CGAA Nc1ccc(Br)cc1C(=O)c1ccccc1F 448211 XCOKDXNGCQXFCV-UHFFFAOYSA-N 294.123 3.401 0 50 CGAA in-vitro CCc1cccc(OCC(=O)Nc2ccccc2F)c1 3608732 CCFAQTHJLTZUSL-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA Clc1ccccc1CNCc1ccc2c(c1)OCCO2 4999744 YVOSHGDJEWWQAR-UHFFFAOYSA-N 289.762 3.401 0 50 CGAA Clc1cccc(-c2ccc(CNc3ncn[nH]3)o2)c1 4999792 CXKLDNQYGRIDRD-UHFFFAOYSA-N 274.711 3.330 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1ccncc1F 55308698 BGWJZVANPCCYRT-UHFFFAOYSA-N 276.311 3.256 0 50 CGAA CCOc1ccc(-c2ccc(CC(=O)NC)cc2)cc1 67817735 PNRXEFWNOVMSTE-UHFFFAOYSA-N 269.344 3.041 0 50 CGAA O[C@H]1CCCN(Cc2ccc(-c3ccccc3)s2)C1 179522601 GQNXDFRYOIBXLY-AWEZNQCLSA-N 273.401 3.372 0 50 CGAA O=C(NCC1=CCCCC1)c1cccc(Cn2cccn2)c1 67697096 FRPFUOBIFGMGFX-UHFFFAOYSA-N 295.386 3.162 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)[C@@]31C 1430302 LORUALZVSACJLL-QGZVFWFLSA-N 284.359 3.478 0 50 CGAA O=C1C[C@@H](c2ccccc2)c2cnn(C3CCCC3)c2N1 72117590 KLZAGBUNHXEZST-AWEZNQCLSA-N 281.359 3.472 0 50 CGAA Cc1cn(-c2cccc(NC(=O)[C@H]3CC[C@@H](C)C3)c2)c(O)n1 357757264 PTQDEFANZJKHII-YPMHNXCESA-N 299.374 3.261 0 50 CGAA Cc1ccc(C(=O)N2CC[C@H](c3ccccc3F)C2)cc1O 77469916 WDLPVDMZQVVNHH-AWEZNQCLSA-N 299.345 3.469 0 50 CGAA CC(C)Cc1ccc(CN2CC[C@@H](N(C)C)C2)s1 216527381 BAEOSHJXNIKGAN-CYBMUJFWSA-N 266.454 3.083 0 50 CGAA Cc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)c(C)n1 176205288 MMCBDDUZDJPQSO-UHFFFAOYSA-N 286.379 3.211 0 50 CGAA COc1cc(N2CCCC[C@H]2C(F)(F)F)ccc1N 85652836 CWPDBGKORATZLE-LBPRGKRZSA-N 274.286 3.199 0 50 CGAA CC(C)(C)C[C@H](O)CC(=O)N1CC2(CC2)c2ccccc21 291720974 BEVHGHDLNJVQRM-CYBMUJFWSA-N 287.403 3.252 0 50 CGAA CCOC(=O)[C@@]1(c2ccccc2)CCC=C(C)[C@H]1N(C)C 96028034 ACMGZYOBXCPVDH-SJLPKXTDSA-N 287.403 3.158 0 50 CGAA Fc1ccc(-c2nc3nccc(-c4ccco4)n3n2)cc1 334160689 JWYHHJFMGYDJDX-UHFFFAOYSA-N 280.262 3.190 0 50 CGAA COc1ccc2[nH]c(-c3nc([C@@H]4CCOC4)no3)c(C)c2c1 96137525 KNBPWFYFJLDAPE-SNVBAGLBSA-N 299.330 3.039 0 50 CGAA O=C(Cc1ccc(Br)cc1)NC1CCCCC1 373057 PJOSGGCYLRZVNE-UHFFFAOYSA-N 296.208 3.441 0 50 CGAA CC1=CC[C@@H](N[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 560533321 BZXRFTDSLGRHTB-ZIAGYGMSSA-N 288.366 3.019 0 50 CGAA C[C@H]1Cc2cc(NC(=O)CCC(F)(F)F)ccc2O1 828059991 QSCFWDHZNRWDOA-QMMMGPOBSA-N 273.254 3.291 0 50 CGAA CC1(C)[C@H]2CC=C(CCn3cnc4ccncc4c3=O)[C@@H]1C2 584890178 YTYWNIABVXKBSY-ZFWWWQNUSA-N 295.386 3.174 0 50 CGAA CCCc1onc(-c2ccc(C)s2)c1C(=O)O 675057433 GLLVHNKZJPURAM-UHFFFAOYSA-N 251.307 3.362 0 50 CGAA CCCCn1ncnc1-c1cc2cc(OC)ccc2n1C 670437807 HODVUGOFQMVPDI-UHFFFAOYSA-N 284.363 3.246 0 50 CGAA CC(C)Cn1c(CN(C)Cc2cc[nH]n2)nc2ccccc21 670466655 KLOYLMNEVMVHDO-UHFFFAOYSA-N 297.406 3.047 0 50 CGAA CCCC1CCC(NC(=O)Cc2c(C)n[nH]c2C)CC1 170880158 XIVRVTYGRLNTAJ-UHFFFAOYSA-N 277.412 3.044 0 50 CGAA Fc1ccc2c(c1)[C@@H](Nc1ncnc3ncccc13)CCO2 187099958 RWIHNMSBPYGERG-ZDUSSCGKSA-N 296.305 3.100 0 50 CGAA O=C(Nc1ccccc1)c1cc2ccccc2oc1=O 42178 IMFBGZCBLOPVCJ-UHFFFAOYSA-N 265.268 3.045 0 50 CGAA biogenic,in-vivo CCc1c(C)nn(C)c1NC(=O)C[C@@H]1CCc2ccccc21 1506420654 OTOVGNJIDNBPQS-AWEZNQCLSA-N 297.402 3.350 0 50 CGAA O=C(N[C@@H]1COC2(CCCC2)C1)c1cc(Cl)ccc1F 223094658 XUPPQJARTCYNCZ-NSHDSACASA-N 297.757 3.311 0 50 CGAA Cc1nc(C)c(Cn2ccnc2-c2ccco2)s1 1875245079 JIQMHCPDKBHEIB-UHFFFAOYSA-N 259.334 3.265 0 50 CGAA CCc1ccc(CN2CCC(c3ccnc(O)c3)CC2)nc1 1772818349 QUCZHGROQSBFNF-UHFFFAOYSA-N 297.402 3.124 0 50 CGAA CC(C)CCOC(=O)CSc1nc2ccccc2[nH]1 5295346 QQPOHKPCYQPYGK-UHFFFAOYSA-N 278.377 3.244 0 50 CGAA O=C(CCc1nc2ccccc2s1)Nc1cccnc1 5934282 KMLPRSHTHSWMQR-UHFFFAOYSA-N 283.356 3.263 0 50 CGAA CC[C@H](C)NS(=O)(=O)c1cc(C)c(Cl)cc1C 11614034 JMWGAELXLRTQRP-JTQLQIEISA-N 275.801 3.034 0 50 CGAA O=C(Cc1cccs1)NCCc1cccc(Cl)c1 13327883 KCJUZRGCKBTTAL-UHFFFAOYSA-N 279.792 3.303 0 50 CGAA Nc1c(C(=O)N2CCCCCC2)oc2ccccc12 15943760 YHMHYOPWSIONIR-UHFFFAOYSA-N 258.321 3.031 0 50 CGAA CCOC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1 164810679 NRKOSGXDEITTQE-UHFFFAOYSA-N 264.365 3.494 0 50 CGAA COc1ncc(Br)cc1OCc1ccccc1 203688173 PZCZJIMYSGNTNP-UHFFFAOYSA-N 294.148 3.432 0 50 CGAA c1cc(CN(CC2CCC2)C[C@@H]2CCCO2)n2nccc2c1 1857696287 UWOAQSKRHNMEHB-SFHVURJKSA-N 299.418 3.115 0 50 CGAA COc1ccc(NC(=O)c2cccnc2Cl)c(OC)c1 64660 FQALSYKXWIIZBM-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA in-vitro CCn1c([C@@H](O)c2ccccc2)nc2ccccc21 227955 ACHLTXLLMBIWDG-HNNXBMFYSA-N 252.317 3.138 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2CCOC23CCCCC3)on1 888306136 SIPQEVFYHKKXJJ-AWEZNQCLSA-N 292.379 3.020 0 50 CGAA C1=C(CCNc2ncnc3scnc23)CCCC1 320221033 KTSLQYIVVMRXJD-UHFFFAOYSA-N 260.366 3.389 0 50 CGAA Fc1cccc(CN2CCC(OC3CCC3)CC2)c1F 418095175 SVBIHAXSBADBCF-UHFFFAOYSA-N 281.346 3.498 0 50 CGAA O=C(O)/C=C/c1ccc(OC(=O)NC2CCCCC2)cc1 2299912163 FCYBLXGCPQNKSC-DHZHZOJOSA-N 289.331 3.206 0 50 CGAA O=C(c1ccc2c(c1)NCCCN2)N1CCc2ccccc21 2325812071 DPPCZIGXJRZTSM-UHFFFAOYSA-N 293.370 3.117 0 50 CGAA Cn1c(N[C@H]2C[C@H]3C=C[C@H]2C32CC2)nc2ccccc21 2325827658 MFZWVSYGVHCGCC-BZPMIXESSA-N 265.360 3.340 0 50 CGAA COc1ccc2c(=O)c(-c3ccccc3)coc2c1 46554 IECSQLKWZBEUGA-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA aggregator,biogenic,in-vitro COc1ccc(NCCNc2ccc(OC)cc2)cc1 2165689 MAFJXAYWVBYUEH-UHFFFAOYSA-N 272.348 3.228 0 50 CGAA CC[C@@H](Cc1ccccc1)NC(=O)Cc1ccccc1 2942774 UUMKBUQTHXTGIW-KRWDZBQOSA-N 267.372 3.367 0 50 CGAA c1cc(OCc2ccc3c(n2)NCC3)c2ccncc2c1 2356164989 OMMTZQUMWWSKSV-UHFFFAOYSA-N 277.327 3.177 0 50 CGAA CCc1ncc(C(O)(c2ccccc2)c2ccccc2)n1C 3876512 FFKGBGSRNMJABR-UHFFFAOYSA-N 292.382 3.267 0 50 CGAA Oc1ccc(-c2nc(Cc3ccccc3)no2)cc1 4589119 OEHBZWIXDAMJLQ-UHFFFAOYSA-N 252.273 3.033 0 50 CGAA CSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1 6697305 PUEKGXAIKJKFNR-UHFFFAOYSA-N 279.752 3.104 0 50 CGAA CC(C)S(=O)(=O)c1ccc2nccc(Cl)c2c1 114189586 PYDUKQUSDCEIFR-UHFFFAOYSA-N 269.753 3.070 0 50 CGAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)NC1CCCCC1)OC[C@]32C 106902835 XIHAFSDHTOCIIO-VDNDLQMASA-N 277.408 3.031 0 50 CGAA CCCNCc1ccc(OCC)c(Br)c1 10474780 VLADJPJCWYUKSP-UHFFFAOYSA-N 272.186 3.347 0 50 CGAA CCCOc1ccc(NC(=O)[C@H](CC)OC)cc1Cl 67866918 LSWMVJLPMHVIBJ-LBPRGKRZSA-N 285.771 3.492 0 50 CGAA Cc1cnccc1CN(C)c1cc(C(C)C)nc2ccnn12 72428503 QQLCHAOALVPWFX-UHFFFAOYSA-N 295.390 3.193 0 50 CGAA Cc1noc(C)c1NC(=O)c1cc(C)n([C@H](C)C2CC2)n1 329247958 WLBHQTMSKQRVFS-SNVBAGLBSA-N 288.351 3.020 0 50 CGAA Cc1ccsc1CCNC(=O)c1cccn1C1CC1 216264163 XPQLIRCBIYMCFW-UHFFFAOYSA-N 274.389 3.165 0 50 CGAA Cc1ccnc(-c2noc(C3=CCC(C)(C)CC3)n2)n1 333816543 IZCPZYWBKJMXBF-UHFFFAOYSA-N 270.336 3.429 0 50 CGAA CC(C)SCC(=O)Nc1ccc2scnc2c1 523417386 UIAQBWLCABYILO-UHFFFAOYSA-N 266.391 3.376 0 50 CGAA CC(C)(CCO)Nc1ccc(Br)cc1 257373360 YASHROAFOACMEJ-UHFFFAOYSA-N 258.159 3.022 0 50 CGAA CC(C)c1cccc(C(=O)N[C@@H]2CCN(C(C)(C)C)C2)c1 617341550 SZIPRPNHQFGRCL-MRXNPFEDSA-N 288.435 3.413 0 50 CGAA CCCCCN(C)CCOc1ccccc1[C@H](C)O 96026670 GICNBUWVPAIORK-AWEZNQCLSA-N 265.397 3.241 0 50 CGAA C[C@H](NC(=O)Cc1n[nH]c2ccccc12)C1=CCCCC1 827857611 DMLFJNZIUMREOZ-LBPRGKRZSA-N 283.375 3.111 0 50 CGAA Cc1nc(C(F)(F)F)ncc1CN1CCC[C@@H](C)CC1 584889132 QXGNBWOJMUFOSS-SNVBAGLBSA-N 287.329 3.426 0 50 CGAA CCCn1nccc1NC(=O)CCCc1ccc(F)cc1 582615493 XIMKASBIVGPEMH-UHFFFAOYSA-N 289.354 3.394 0 50 CGAA Cc1cc(NC(=O)CSC(C)C)cc2sc(N)nc12 952972940 QSZOPVXBUDIWJP-UHFFFAOYSA-N 295.433 3.267 0 50 CGAA O=C(N[C@H]1CC[C@@H](c2ccc(F)cc2)C1)C1=COCCC1 280130064 ZBOLXCGMUHZMNW-CJNGLKHVSA-N 289.350 3.272 0 50 CGAA Cc1ccsc1-c1nnc(NCc2cccnc2)o1 170594993 NQJAMTCZHQUUFF-UHFFFAOYSA-N 272.333 3.114 0 50 CGAA CS[C@H](C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1 190381713 PEAKNPWZBQKIJQ-UTLUCORTSA-N 270.398 3.412 0 50 CGAA COc1ccc(-c2ccc3c(n2)CCC3)cc1OC 1239613134 FINOBAQGIIGEGS-UHFFFAOYSA-N 255.317 3.255 0 50 CGAA CCCC1(c2noc(COc3cc(C)on3)n2)CCC1 1614608511 BZVOSKPURNZYSW-UHFFFAOYSA-N 277.324 3.167 0 50 CGAA O=C(Nc1ccc2nscc2c1)N1CCC(F)(F)C1 1616180323 WVQNRLFXYUPOJS-UHFFFAOYSA-N 283.303 3.169 0 50 CGAA COC(=O)Nc1ccc(OCc2ccccc2)cc1 471364 FHTMZNVXGSGVOA-UHFFFAOYSA-N 257.289 3.444 0 50 CGAA CN1CCc2cc(-c3ccc(Cl)c(O)c3)cnc21 1875249303 OMPBUTLBDWVMIA-UHFFFAOYSA-N 260.724 3.100 0 50 CGAA CCCn1ncc(N[C@H](C)[C@@H]2CCOC2)c1C1CC1 449416019 QYLJZHLSACVTOK-DGCLKSJQSA-N 263.385 3.007 0 50 CGAA CCN(C)C(=O)[C@@H](C)Nc1ccnc2cc(Cl)ccc12 231865937 YPYUSHDZGZDZRS-SNVBAGLBSA-N 291.782 3.167 0 50 CGAA COc1cccc(C[S@](=O)c2cccc(Cl)c2)n1 163605377 NELDIVBDARJKTA-GOSISDBHSA-N 281.764 3.051 0 50 CGAA C[C@H]1CC[C@H](C)N1Cc1nc(-c2ccsc2)no1 123399661 RVRVFHWOJGHMKO-UWVGGRQHSA-N 263.366 3.171 0 50 CGAA CC(C)(C)c1nnc2sc(COc3ccccc3)nn12 5015447 FTGRHRXHYNSCTM-UHFFFAOYSA-N 288.376 3.062 0 50 CGAA COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1OC 5169466 IEFSIYOGAMBUQR-UHFFFAOYSA-N 299.326 3.159 0 50 CGAA CCCCOc1ccc(C(=O)Nc2ccon2)cc1 16603487 LGMNYRMYWJWCFJ-UHFFFAOYSA-N 260.293 3.106 0 50 CGAA c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1 19809797 FHGLROTYMYQNCC-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA Cc1noc(-c2ccccc2)c1I 158943 RLZGZJOMCXKYIW-UHFFFAOYSA-N 285.084 3.255 0 50 CGAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CNc3ccccc3[C@H]2C1 105642356 UKODSGDGRCDPPY-AAEUAGOBSA-N 274.364 3.063 0 50 CGAA in-vitro CC(C)n1ccc(COc2ccc([C@@H]3CCCN3)cc2)n1 905615366 FZJSFZWMCGGOQO-KRWDZBQOSA-N 285.391 3.468 0 50 CGAA c1ccc2cc(OC[C@@H]3C[N@]3CC3CC3)ccc2c1 1875379075 MRELQWREGBNTSI-WMZOPIPTSA-N 253.345 3.313 0 50 CGAA Cc1cnn(CCc2nc([C@@H]3CCCCC3(F)F)no2)c1 1775998433 DEDNYAAKKBARGS-NSHDSACASA-N 296.321 3.110 0 50 CGAA CC(C)c1ccc(CN2CCC3(CCNCC3)C2)cc1 67934244 KZAMTTXHMHYGJL-UHFFFAOYSA-N 272.436 3.386 0 50 CGAA Cc1ncsc1CN1CCC[C@H]1c1cccnc1 335716743 UKAVAJSVIAJIEN-ZDUSSCGKSA-N 259.378 3.184 0 50 CGAA c1cncc(-c2csc(N3CC[C@H]4CC[C@H]43)n2)c1 2325807226 ITPRTWMXXGGYKX-ZWNOBZJWSA-N 257.362 3.194 0 50 CGAA COc1cccc(NC(=O)Nc2nc(C)cs2)c1 137575 ZGPMKDLFSIUJQP-UHFFFAOYSA-N 263.322 3.104 0 50 CGAA CCC1(CC)NC(=S)N(c2ccc(Cl)cc2)N1 197041 UARSVTDRHHWACK-UHFFFAOYSA-N 269.801 3.055 0 50 CGAA OCc1nc2ccccc2n1CCC1CCCCC1 210337 ZWNBWCVUVNPLKO-UHFFFAOYSA-N 258.365 3.499 0 50 CGAA COc1cc(OC)cc(C(=O)Nc2ccc(F)cc2F)c1 298923 IMUWEHHWBDAFGP-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1cc(N2Cc3ccccc3C2)ccc1C=O 316536 RWIGWDSWXVRXBV-UHFFFAOYSA-N 253.301 3.028 0 50 CGAA O=C(Nc1cccc(Cl)c1)OC[C@H]1CCCO1 398280 OGIRCWQBMDTBLH-LLVKDONJSA-N 255.701 3.068 0 50 CGAA CCc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12 407800 PFMVTHXJGHFFIA-OAHLLOKOSA-N 286.327 3.246 0 50 CGAA Cc1ccc(CC(=O)NCCc2ccc(F)cc2)cc1 465744 WQZCWFDLDCBIRO-UHFFFAOYSA-N 271.335 3.036 0 50 CGAA biogenic CCN(CC)CCC[C@H](C)Nc1nc2ccccc2n1C 1803508 BAMFXXYOYNDFRL-AWEZNQCLSA-N 288.439 3.496 0 50 CGAA COc1cc(-c2ccc3ccoc3c2)c(=N)[nH]c1C 2356164512 VYVCHJBLBGUEIY-UHFFFAOYSA-N 254.289 3.224 0 50 CGAA N=C1[C@@H](c2ccc(Cl)cc2)SC2=NCCCN12 3199950 NIBYNRRJNDUUJV-SNVBAGLBSA-N 265.769 3.167 0 50 CGAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)CCC2 4488729 BEVGCABHIVXCEU-TVQRCGJNSA-N 275.348 3.188 0 50 CGAA CCCCOc1ccc(C(=O)Nc2cc(C)on2)cc1 4661724 RHNHWLJFPWGPFI-UHFFFAOYSA-N 274.320 3.414 0 50 CGAA O=C(CN1CCCCCC1)Nc1ccc(Cl)cc1 6729012 BCJSZFZOXZZVLJ-UHFFFAOYSA-N 266.772 3.155 0 50 CGAA COCc1nc(C2CC2)nn1-c1ccc(C(F)(F)F)cc1 65500845 AWALBPSPGJHPRA-UHFFFAOYSA-N 297.280 3.310 0 50 CGAA CC(C)c1cc(N2CCC[C@H]2c2cccnc2)ncn1 346624024 ZVVLOXRQXQVFBE-HNNXBMFYSA-N 268.364 3.337 0 50 CGAA CCCN1CCC(Cc2nc(Cc3ccccc3)n[nH]2)CC1 65431649 KBLTWPZHRPTTFY-UHFFFAOYSA-N 298.434 3.060 0 50 CGAA OC[C@H]1CCCN1Cc1ccc(OCc2ccccc2)cc1 23280716 MLBNDXLLJFHQEK-GOSISDBHSA-N 297.398 3.222 0 50 CGAA O=C(O)[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 128692 IKKWCVPCDRSPTA-SECBINFHSA-N 294.148 3.435 0 50 CGAA biogenic Cc1ccccc1CC(=O)N1CCCC[C@@H]1c1ncc[nH]1 120167227 MDDJUQRGLJTCQH-OAHLLOKOSA-N 283.375 3.014 0 50 CGAA Cc1coc(-c2cccc(NC(=O)c3ccccn3)c2)n1 154547692 LRWBZCGHHCXQKF-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA CC(=O)c1sc2nc3c(cc2c1N)CCCCC3 36366169 WYKDQCSSSZZCLV-UHFFFAOYSA-N 260.362 3.350 0 50 CGAA CC(C)OC[C@@H](O)COc1cnc2ccc(Cl)cc2c1 284449603 PVTRIXATRJMXMU-CYBMUJFWSA-N 295.766 3.053 0 50 CGAA Cc1csc(N2CCC[C@@H](CN3CCCCC3)C2)n1 77341926 VFKHEYRRTLONRB-AWEZNQCLSA-N 279.453 3.154 0 50 CGAA Cc1ccc(-c2ocnc2C(=O)Nc2ccncc2)cc1 172979860 NRAMFHSROKVHLU-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA COC[C@@H]1CCCN1Cc1ccc(CCC(C)(C)O)cc1 72463652 DZSKGJDERMLQHX-KRWDZBQOSA-N 291.435 3.001 0 50 CGAA CCc1oc(C(=O)NCc2ccc(C)c(C)n2)cc1C 457999190 CIKJEFCQUKFCFZ-UHFFFAOYSA-N 272.348 3.092 0 50 CGAA Cc1ccc2c(c1)CS(=O)(=O)Cc1cc(C)ccc1-2 45069338 QEESXSSBDJDCTD-UHFFFAOYSA-N 272.369 3.399 0 50 CGAA O=C(c1cc(Cl)c[nH]1)N1CC[C@@H]1c1ccc(F)cc1 426521579 YIXONVQHAOFGHR-CYBMUJFWSA-N 278.714 3.394 0 50 CGAA O=C(Nc1ccc2c(c1)CCO2)c1ccn(C2CCCC2)n1 178017679 CUWMNYJMZNLIFX-UHFFFAOYSA-N 297.358 3.185 0 50 CGAA CCCn1nc(CC)c(C(=O)c2ccccc2Cl)c1N 96027598 CIOVLRUKXFDWND-UHFFFAOYSA-N 291.782 3.322 0 50 CGAA Cc1ccc(-c2ccc(OCC(N)=O)cc2)c2cccnc12 96160408 ICZWSRJZOZZSPL-UHFFFAOYSA-N 292.338 3.074 0 50 CGAA CC(=O)c1cc(CN(C)C2CCSCC2)cs1 97495161 ACWQQVZAMSLPMV-UHFFFAOYSA-N 269.435 3.278 0 50 CGAA CC(C)c1ccnc(NC[C@@H](O)c2ccccc2Cl)n1 95355212 WNANMZMGAPAKIO-CQSZACIVSA-N 291.782 3.399 0 50 CGAA COc1cccc(C)c1C(=O)N1CCCCCCC1 824792500 JSNJFYSEBQSDGT-UHFFFAOYSA-N 261.365 3.410 0 50 CGAA O=C(Cc1ccc(O)cc1)NCCC1CCCCC1 132980190 QGBZLXOTSHFDLF-UHFFFAOYSA-N 261.365 3.021 0 50 CGAA FC(F)COCCOc1cccc(-c2ccncc2)c1 408525295 USPBHCNIOZIYSF-UHFFFAOYSA-N 279.286 3.409 0 50 CGAA C[C@@H](CCn1cccn1)Nc1cccc(N2CCCC2)c1 170593160 XFXSMKGXBFEEFD-HNNXBMFYSA-N 284.407 3.374 0 50 CGAA Cc1cc(COc2ccc(OCC3CC3)cc2)nn1C 170672946 HJOPLWLRRSCTBF-UHFFFAOYSA-N 272.348 3.096 0 50 CGAA C[C@@H]1CO[C@H](c2cccc(Cl)c2)CN1C(=O)C1CC1 187094812 MPTCLTIERUZWPA-YGRLFVJLSA-N 279.767 3.038 0 50 CGAA O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccco2)no1 559971216 NLPNYRQKVCQQJD-UHFFFAOYSA-N 289.678 3.235 0 50 CGAA Cc1cccc(C(=O)O)c1NC(=O)c1cccc(F)c1 434895 GJLAUWURCAHOQJ-UHFFFAOYSA-N 273.263 3.085 0 50 CGAA CCn1nc(C)nc1-c1ccc2sc(C)nc2c1 1875248049 XMUNXIPYQGKEKV-UHFFFAOYSA-N 258.350 3.192 0 50 CGAA OCC1CC(Nc2ccc3c(Cl)cccc3n2)C1 664644162 BCDNVPCWAMTDSA-UHFFFAOYSA-N 262.740 3.071 0 50 CGAA CC(C)(C)NC(=O)N1CCC(Cc2ccccc2)CC1 6701726 BJWBUBIWRDJXHN-UHFFFAOYSA-N 274.408 3.449 0 50 CGAA COCCC(=O)N1CCC[C@@H](CCc2ccccc2C)C1 12075630 UPWQPPNAJLMKDP-INIZCTEOSA-N 289.419 3.203 0 50 CGAA c1ccc(-c2noc([C@H]3COc4ccccc4O3)n2)cc1 12274837 NRUOOAXZJQZJRZ-CQSZACIVSA-N 280.283 3.249 0 50 CGAA CCCc1cc(C(=O)Nc2cc(C)on2)cs1 13744260 YGZODRDUJKQKSS-UHFFFAOYSA-N 250.323 3.249 0 50 CGAA COCc1csc(C(=O)Nc2nccnc2C(C)C)c1 906426998 QGWQDHHSDUSYQY-UHFFFAOYSA-N 291.376 3.060 0 50 CGAA Cc1ccc(C)c(OCc2nnc(Cc3cc(C)on3)o2)c1 1322272643 ITCKNOXZBDAJON-UHFFFAOYSA-N 299.330 3.153 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2CCCCC2)c1C 30871201 XTQITEDNFXRALA-CQSZACIVSA-N 261.365 3.083 0 50 CGAA CCOc1ccc(-c2csnc2C(=O)O)cc1OCC 404850598 SGCPPJJPTHQHRP-UHFFFAOYSA-N 293.344 3.306 0 50 CGAA CCOC(=O)Nc1ccc(Cc2ccncc2)cc1 1428381 GQKQSHVJTCCGCY-UHFFFAOYSA-N 256.305 3.241 0 50 CGAA COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21 11544 NSRJSISNDPOJOP-BBRMVZONSA-N 270.284 3.011 0 50 CGAA biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 30200 FDFPTRMBOYUKQW-UHFFFAOYSA-N 275.691 3.321 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N(C)Cc1ccccc1 30906 IXOLSIAQQHJIJV-CQSZACIVSA-N 269.344 3.113 0 50 CGAA COc1cccc(-c2cc(=O)c3c(OC)cccc3o2)c1 57665 HHAYKNGPBZOQMY-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro Cc1ccc(CNC(=O)COc2cc(C)ccc2C)cc1 363217 XLLBEOIXMRBNHA-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)N(C)c2ccccc2)c1 570999 KYUUHMUIFRPYFH-UHFFFAOYSA-N 275.373 3.129 0 50 CGAA CC(C)(C)OC(=O)Nc1c(Cl)cccc1C(=O)O 2582909 MCTIHFBNQFRARW-UHFFFAOYSA-N 271.700 3.385 0 50 CGAA CCc1noc(C)c1C(=O)NCc1ccccc1Cl 2738267 UZSDWWWCNHLNLQ-UHFFFAOYSA-N 278.739 3.129 0 50 CGAA CSc1cccc(NC(=O)Cn2cnc3ccccc32)c1 4418070 FLYVKHVPTJSVTR-UHFFFAOYSA-N 297.383 3.397 0 50 CGAA COc1ccc2ccccc2c1CNC[C@@H]1CCCO1 4488533 OASAONSBMYZACM-AWEZNQCLSA-N 271.360 3.117 0 50 CGAA Cc1ccccc1CC(=O)N[C@H](C)c1ccccc1 6698215 JDHMDEXNIOJOIX-CQSZACIVSA-N 253.345 3.415 0 50 CGAA O[C@@H](CNC/C=C/c1ccccc1)c1ccccc1 6703797 KGVMWXOXZIZYGK-JEJOPICUSA-N 253.345 3.023 0 50 CGAA O=C(NC1CCCCCC1)c1nc(-c2ccccc2)no1 6744073 FJTNFFRCDOELKX-UHFFFAOYSA-N 285.347 3.189 0 50 CGAA N=c1sccn1CC(=O)c1ccc(Cl)c(Cl)c1 22018560 SJFNGXOMKLPVGN-UHFFFAOYSA-N 287.171 3.219 0 50 CGAA O=C(Nc1cccc(F)c1)[C@H]1OCCc2ccccc21 136458331 MYRHJUMSQNMHCM-HNNXBMFYSA-N 271.291 3.078 0 50 CGAA O=C(CCC(F)(F)F)NCCCOC1CCCCC1 173125705 GSMZRZUFHWNWGP-UHFFFAOYSA-N 281.318 3.185 0 50 CGAA Cc1cccc(NC(=O)c2snnc2-c2ccccc2)n1 36365541 NYCMIXBWNMPBSR-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA CCCCc1ccc2nc(Nc3nc(C)cc(=O)[nH]3)[nH]c2c1 32265912 OUJKFHFEELCODY-UHFFFAOYSA-N 297.362 3.041 0 50 CGAA CC1(CNC(=O)[C@@H](c2ccccc2)C2CCCC2)COC1 215773637 AFRPUHNODWWWSV-INIZCTEOSA-N 287.403 3.113 0 50 CGAA Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)cc1 77471660 LWGRYPVUWFYAAU-OAHLLOKOSA-N 298.386 3.254 0 50 CGAA O=Cc1nc(-c2ccccc2)c(Br)s1 211316556 QQLBTJKFLVUIFH-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA CSCCN(C)Cc1cccc([C@H](C)N(C)C)c1 215734020 ATGDWWQVAGOCFV-ZDUSSCGKSA-N 266.454 3.104 0 50 CGAA COc1ccc(-c2cccc(Cl)c2Cl)nn1 71278530 OVONHKBPGXZYAP-UHFFFAOYSA-N 255.104 3.459 0 50 CGAA NC[C@H](Nc1ncc(Cl)cc1F)C1CCCCC1 130883354 BCYYYMQFDDXFDL-LBPRGKRZSA-N 271.767 3.194 0 50 CGAA O=C(O)CC[C@H]1CCCCN1Cc1cccc2[nH]ccc12 97679783 NICDWKALXHPEBK-CQSZACIVSA-N 286.375 3.387 0 50 CGAA O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1O 142008272 ZFEBPFRXPJRRTD-UHFFFAOYSA-N 279.299 3.035 0 50 CGAA CCc1nn2c(=O)cc(C)[nH]c2c1-c1ccc(Cl)cc1 334159476 CSASNGMUSKEGJB-UHFFFAOYSA-N 287.750 3.214 0 50 CGAA Cc1c(Cl)cc(C(=O)N2CCCOCC2)cc1Cl 91745354 WMOVNANGOBPVRK-UHFFFAOYSA-N 288.174 3.164 0 50 CGAA CCN(CCc1cn[nH]c1)Cc1c(F)cccc1Cl 244828591 TYZMXXKFUQQRJW-UHFFFAOYSA-N 281.762 3.267 0 50 CGAA Cc1nocc1CN1CCc2[nH]c3ccc(F)cc3c2C1 295403110 QYHDCFFNXFZLMT-UHFFFAOYSA-N 285.322 3.162 0 50 CGAA CCOC(=O)c1cc2cc(OC)cc(Br)c2o1 260550439 ODZGMZXRYCIVSH-UHFFFAOYSA-N 299.120 3.381 0 50 CGAA O=C(O)Cc1cc(Cl)c(Cl)cc1OC(F)F 263623014 CVOCTMOJWSAXHV-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA Nc1snc(-c2ccccc2)c1Br 113842261 JMOPCENJMJWKPZ-UHFFFAOYSA-N 255.140 3.155 0 50 CGAA CC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 675050373 FAORCJSIRLJWHQ-UHFFFAOYSA-N 287.356 3.138 0 50 CGAA CN(CCC1(O)CCCC1)Cc1cccc2ncccc12 670434361 QMHZYPQEGWMOCA-UHFFFAOYSA-N 284.403 3.362 0 50 CGAA Cc1cc(Cl)c(C(=O)O[C@H]2C(=O)OCC2(C)C)cc1C 170617258 ZHFMPPGZIHAANL-LBPRGKRZSA-N 296.750 3.065 0 50 CGAA O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCOC1 170785810 NCRHUFWKTOKWDH-MRVPVSSYSA-N 296.779 3.315 0 50 CGAA Cc1nc(CN[C@@H](C)c2nc(C3CCCC3)no2)oc1C 185326262 SYEWLIFUXHPSQX-JTQLQIEISA-N 290.367 3.183 0 50 CGAA CCS[C@@H]1CCC[C@@H]1NC(=O)Nc1ncccc1C 188325916 QDILCVVEOGPEEE-NWDGAFQWSA-N 279.409 3.186 0 50 CGAA CC(C)c1nc(CN(C)c2ncnc3cc[nH]c23)cs1 1167005531 SSALKSGXQJJKPJ-UHFFFAOYSA-N 287.392 3.174 0 50 CGAA CC1(C)Cc2cc(C(N)=O)sc2-c2ccccc21 588632465 XFKCJCGZYAGWRB-UHFFFAOYSA-N 257.358 3.348 0 50 CGAA CC(C)c1ccc(O[C@@H](C)C(=O)NCc2ccccn2)cc1 12383019 BWBVZPZBHMFBSR-AWEZNQCLSA-N 298.386 3.289 0 50 CGAA Cc1ccc(C(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1 13667772 QVJDCHHVMNDZOX-IYBDPMFKSA-N 288.435 3.093 0 50 CGAA CN(C)c1ccccc1-c1ccc([C@H]2CNC(=O)C2)cc1 1875244666 YPYACMZXYKGFMC-OAHLLOKOSA-N 280.371 3.023 0 50 CGAA O=C(NCCc1cccc2cccnc12)[C@]12CCC[C@H]1C2 421431683 YYLWUSIDLFPGJH-YJBOKZPZSA-N 280.371 3.084 0 50 CGAA C[C@H]1CC[C@H](C)N1C(=O)NCc1cc2ccccc2[nH]1 131288130 OAJWBNJHOVWXSH-RYUDHWBXSA-N 271.364 3.250 0 50 CGAA Cc1nccnc1[C@H](C)Oc1ccc2c(c1F)CCC2=O 1875281274 ZHCOFCGGKRTOKY-JTQLQIEISA-N 286.306 3.193 0 50 CGAA Cc1c(OC[C@@H]2C[N@]2CC2CC2)ccc2ncccc12 1875379941 ZZQZCCCQMHGUKZ-LIRRHRJNSA-N 268.360 3.016 0 50 CGAA CCN(CC)[C@@H]1CCN(c2ccc3ccc(OC)cc3n2)C1 1875358366 SYDJJKOMKLGZPX-OAHLLOKOSA-N 299.418 3.164 0 50 CGAA Clc1ccccc1N1CCN(Cc2cccnc2)CC1 74193766 MRVJSDUNQRFFGY-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA COc1ccc2c(c1)CCN(CC[C@H]1CC1(F)F)C2 670458310 UGLCBRONMNBTNE-ZDUSSCGKSA-N 267.319 3.099 0 50 CGAA CC1(C)CC(=O)c2cn3c(nc2C1)nc1ccccc13 2442513 PLHVSIAYIQRKIB-UHFFFAOYSA-N 265.316 3.038 0 50 CGAA CCc1cccc(N(C)C(=O)c2ccc3oc(=N)[nH]c3c2)c1 2325870881 SUJNJMBQGJZHNK-UHFFFAOYSA-N 295.342 3.079 0 50 CGAA CCc1ccccc1NCn1nnc2ccccc21 139141 HZRVJAPLYVNCMK-UHFFFAOYSA-N 252.321 3.063 0 50 CGAA COc1ccccc1C(=O)Nc1sc(C)cc1C(=O)O 227490 WYIRNHADELUALQ-UHFFFAOYSA-N 291.328 3.016 0 50 CGAA CCOc1ccc([C@@H](NC(C)=O)c2ccc(OC)cc2)cc1 448557 DURDMDBKLKPEDR-SFHVURJKSA-N 299.370 3.319 0 50 CGAA CCC[C@H](C)NC(=O)c1cc(Cl)ccc1OC 455710 SPJULMSZAGSHDJ-VIFPVBQESA-N 255.745 3.267 0 50 CGAA CSc1ccc(Cl)c(C(=O)NCC(C)C)c1 471545 BBHDOZRFDVQTRH-UHFFFAOYSA-N 257.786 3.448 0 50 CGAA Cc1ccc(NC(=O)C[C@@H]2COc3ccccc3O2)cc1C 613091 ZJOFOUOUPGNFFN-OAHLLOKOSA-N 297.354 3.472 0 50 CGAA COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1 36429 GNMDORSUZRRMFS-UHFFFAOYSA-N 284.311 3.160 0 50 CGAA CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 3322895 DXVPEGWXUFKLJD-UHFFFAOYSA-N 294.398 3.246 0 50 CGAA O=C1CCCCCCCC(=O)OCCCCCCO1 4676827 VCFOHACKZRPCPK-UHFFFAOYSA-N 270.369 3.378 0 50 CGAA CCSc1nc(-c2cc(Cl)ccc2OC)n[nH]1 6464086 MQJUVNVLVZPXIA-UHFFFAOYSA-N 269.757 3.246 0 50 CGAA CCC(CC)n1nc(C)cc1NC(=O)[C@@]1(C)CC(C)=NO1 55154912 BEAIOJUOCODVHP-OAHLLOKOSA-N 292.383 3.046 0 50 CGAA COc1ccc(CC[C@H](C)NCc2ccccn2)cc1 23283563 KKBVINXNQHSXCL-AWEZNQCLSA-N 270.376 3.201 0 50 CGAA COC1([C@@H](C)NCc2scnc2C)CCCCC1 421832776 NAZMYXCIRKOUFH-GFCCVEGCSA-N 268.426 3.279 0 50 CGAA Cc1[nH]c(-c2ccccc2)nc1CN(C)C[C@H]1CCCCO1 20684647 GACJGAIENZOOPJ-MRXNPFEDSA-N 299.418 3.386 0 50 CGAA CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1ccc(F)cc1 72115945 PLCCLTXVRCCGMH-LBPRGKRZSA-N 287.338 3.251 0 50 CGAA Cc1cccc([C@@H]2CCCN(c3cnccn3)C2)c1 77389353 ATGWIVQMFCRWEE-OAHLLOKOSA-N 253.349 3.169 0 50 CGAA Cc1cc(C(=O)N(Cc2ccncc2)CC(C)C)cc(C)n1 215447437 CFOBCOBFKRPGHO-UHFFFAOYSA-N 297.402 3.392 0 50 CGAA CSc1ccccc1C(=O)N(C)C[C@H]1CCCCO1 219741209 GGWNVKDDDAUEAH-GFCCVEGCSA-N 279.405 3.050 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](c1cccc(F)c1)c1ccccn1 240934477 JCJNIHSRXLFCNH-ISTRZQFTSA-N 298.361 3.425 0 50 CGAA O=C(O)c1ccc2nc(C(F)(F)C(F)(F)F)oc2c1 159653700 ISVDEXHXRFMSOI-UHFFFAOYSA-N 281.136 3.180 0 50 CGAA CCn1c([C@H](C)Nc2ncc(C)cn2)nc2ccccc21 291005471 VQBNLNYWCDFJQD-LBPRGKRZSA-N 281.363 3.328 0 50 CGAA O=C(O)CC[C@]12CCC[C@H]3CCC(=O)N(c4ccccc41)[C@H]32 229861558 RUCYNUSBBGZCDR-JBBXEZCESA-N 299.370 3.098 0 50 CGAA O=C(NCc1cccc(F)c1F)N1CCCCCCC1 426642880 KFBLRRCEGNGRCL-UHFFFAOYSA-N 282.334 3.441 0 50 CGAA COc1ccc2c(c1)OC[C@H](Cc1cnc3[nH]ccc3c1)C2 91736898 AMLOQFBKEXJKBG-CYBMUJFWSA-N 294.354 3.365 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 247243744 PQOUYGSVJAIICX-DRRXZNNHSA-N 299.414 3.028 0 50 CGAA Cc1csc(CCCNC(=O)C[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 299761034 QRKPIVUSWOTAAM-RDBSUJKOSA-N 290.432 3.103 0 50 CGAA CCN(C)c1ccc(-c2cc(CNC(C)C)[nH]n2)cc1 725264783 WVZOWXOHZUTNKE-UHFFFAOYSA-N 272.396 3.031 0 50 CGAA COc1ccccc1Cc1nc(CCC(C)C)nn1C 584892318 HQVCNSVMKLGUTP-UHFFFAOYSA-N 273.380 3.003 0 50 CGAA Cc1nc([C@H](C)NC(=O)c2cccn2C2CC2)cs1 584894929 RVDMSOVGNJCPJP-VIFPVBQESA-N 275.377 3.079 0 50 CGAA Cc1ccc(OC2CN(Cc3sc(C)nc3C)C2)cc1 670471685 SYKIXMHHKXMIRI-UHFFFAOYSA-N 288.416 3.332 0 50 CGAA Cc1ccc(N2CCN(Cc3cncs3)[C@H](C)C2)cc1 670438227 ORFWMALRAUIEBW-CQSZACIVSA-N 287.432 3.162 0 50 CGAA COc1ccc(COc2cccc(OC)c2C(C)=O)cc1 72319662 RSNLDCUXHLFIRF-UHFFFAOYSA-N 286.327 3.485 0 50 CGAA in-vitro O=C(O)c1ccc(F)c(NC(=O)c2cccc3cc[nH]c23)c1 169997361 VEPFFPMZZUBCFC-UHFFFAOYSA-N 298.273 3.258 0 50 CGAA Cc1ccc(C)c(NC(=O)CS[C@H]2CCCOC2)c1 272440265 LAMWBKHTEYBMIB-ZDUSSCGKSA-N 279.405 3.154 0 50 CGAA Cc1c(N2CC[C@H](CO)C2)nc2ccc(F)cc2c1Cl 1615550973 NLQAVAHTVULBAO-JTQLQIEISA-N 294.757 3.154 0 50 CGAA CCCC[C@H]1CN(Cc2ccccn2)C[C@@H](C2CC2)O1 1616069293 RLFKRYJYWPSUKN-IRXDYDNUSA-N 274.408 3.251 0 50 CGAA O[C@@H]1CCC[C@@]12CCCN(Cc1cccc(Cl)c1)C2 1704358196 FFKKXMXBNFUBMP-CVEARBPZSA-N 279.811 3.467 0 50 CGAA Cc1cc(N2CCCC2)c(F)cc1C(=O)C1CCOCC1 1772812314 FUERWGGYBVUNKC-UHFFFAOYSA-N 291.366 3.344 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2C)c(C)c1 5538476 GZKWIRAQHGTQIH-AWEZNQCLSA-N 281.421 3.175 0 50 CGAA CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2 12387589 HOJKPCSRJNWGNF-HNNXBMFYSA-N 297.354 3.026 0 50 CGAA Cc1ncsc1C(=O)N1CCO[C@H](CCCC(C)C)C1 12439655 SCYHAXMIONYEOV-CYBMUJFWSA-N 296.436 3.119 0 50 CGAA O=S(=O)(Cc1ccc(F)cc1)Nc1ccc(Cl)cc1 16579448 YNDVQZLNCCDNQT-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA CNCCCOc1ccc(Br)cc1Cl 2845311 UTTFWSIKTIHQLM-UHFFFAOYSA-N 278.577 3.091 0 50 CGAA Cc1nn(C)cc1[C@@H](C)NCc1ccc2c(c1)CC(C)(C)O2 237441336 IAPLBCUZDIJCNF-GFCCVEGCSA-N 299.418 3.293 0 50 CGAA O=C([C@H]1C[C@@H]1c1ccccc1)N1CC(Oc2ccccc2)C1 665148381 QCHJSYUEKXQQRV-MSOLQXFVSA-N 293.366 3.080 0 50 CGAA C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C 21983330 ZPDZNQZBTLCTDV-CQSZACIVSA-N 290.407 3.128 0 50 CGAA in-vitro NCCN[C@@H](c1ccccc1)c1cccc(C(F)(F)F)c1 22917482 NBOQTNFQBDDHOV-HNNXBMFYSA-N 294.320 3.343 0 50 CGAA in-vitro Cc1nsc(NC(=O)N2C[C@H]3CCC[C@H]32)c1Cl 1875257755 PEHOYZJVQUAKHR-HTQZYQBOSA-N 271.773 3.121 0 50 CGAA CCN(CC)CCN(C)Cc1cccc(Cl)c1 19636295 JXNMPYRUHWPICC-UHFFFAOYSA-N 254.805 3.114 0 50 CGAA O=C(O)C[C@@H]1CCCN(Cc2ccc(F)cc2F)CC1 299746342 WTFGKJLFUSOASS-LLVKDONJSA-N 283.318 3.042 0 50 CGAA CN1CCC[C@@H]1CCn1ccnc1C1CCCCC1 67954939 XSWCFUAPNRYTKN-OAHLLOKOSA-N 261.413 3.415 0 50 CGAA Cc1ccccc1[C@H](CC(C)C)NC[C@H](O)C1CC1 838912503 GYVBYPARRYUYGL-IRXDYDNUSA-N 261.409 3.443 0 50 CGAA CCOc1ccc2nc(NC(=O)c3ccncc3)sc2c1 175608 DOBBWDJKISWWNS-UHFFFAOYSA-N 299.355 3.342 0 50 CGAA O=C(Nc1sc2c(c1CO)CCCC2)c1ccccc1 284271 NKEBFCXOLUTWGA-UHFFFAOYSA-N 287.384 3.372 0 50 CGAA O=C(Nc1ccccc1)N1CCc2ccccc2C1 319201 RMZWDJQFNRZMOQ-UHFFFAOYSA-N 252.317 3.277 0 50 CGAA CC(=O)N(C(C)=O)c1ccc2c(c1)Cc1ccccc1-2 394657 CUEUMJJOLJYAPL-UHFFFAOYSA-N 265.312 3.157 0 50 CGAA O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1 465467 LVPBIJNAMHEKDK-UHFFFAOYSA-N 280.371 3.468 0 50 CGAA Clc1ccc(OCCNCc2ccco2)cc1 2510386 SJVBFYJXYMKDNV-UHFFFAOYSA-N 251.713 3.102 0 50 CGAA COc1ccc(C(=O)CCNc2ccc3c(c2)OCO3)cc1 2522047 CYGVADOVFZTAFL-UHFFFAOYSA-N 299.326 3.109 0 50 CGAA Cc1nnc(SCC(=O)Nc2ccc(C)c(F)c2)s1 3389087 PSVRNZRGCAVXJQ-UHFFFAOYSA-N 297.380 3.025 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1 4722587 DUMJNVRUHKJRDJ-QWHCGFSZSA-N 275.348 3.133 0 50 CGAA CCCSc1nnc2c3cc(F)ccc3n(C)c2n1 4838366 CWYGJLUVPMGYMV-UHFFFAOYSA-N 276.340 3.158 0 50 CGAA CCCNC(=O)Nc1ccc(Br)cc1F 6698616 BQVTVVIFVGNMSI-UHFFFAOYSA-N 275.121 3.120 0 50 CGAA Cc1ccc2c(C)cc(=NCCc3cnc(C)cn3)[nH]c2c1 413345277 FMCBKKTYYUUZID-UHFFFAOYSA-N 292.386 3.027 0 50 CGAA Cc1cccc(NC(=O)NCCc2cccs2)c1 9388581 DVQVENFYMMLLPX-UHFFFAOYSA-N 260.362 3.421 0 50 CGAA CCc1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)cc1 21806802 ZTUDBPSUNLVFJT-UHFFFAOYSA-N 297.280 3.254 0 50 CGAA COC(C)(C)C[C@H](C)NCc1cc(-c2ccco2)on1 65508008 HQNBIVZUEASUEY-NSHDSACASA-N 278.352 3.228 0 50 CGAA Cc1ccsc1-c1nccn1-c1ccc2n[nH]nc2c1 72127193 DFMWXEDHSOBAKP-UHFFFAOYSA-N 281.344 3.181 0 50 CGAA COC(C)(C)C[C@H](C)NC(=O)N1CC[C@@H]2CCCC[C@H]21 230162712 UUSDMPGMBLLHAU-MELADBBJSA-N 282.428 3.164 0 50 CGAA COc1cccc2ccn(CC(=O)NC3CCCCC3)c12 32101703 CWWCRGODMWPIBW-UHFFFAOYSA-N 286.375 3.099 0 50 CGAA c1csc(-c2noc(-c3ncoc3[C@H]3CCCO3)n2)c1 329687500 AODWVAXCXUMIAY-MRVPVSSYSA-N 289.316 3.305 0 50 CGAA O=C(N[C@H]1CCCc2cc(F)ccc21)c1ccccn1 153233469 HDFUHUBASYXPGJ-AWEZNQCLSA-N 270.307 3.028 0 50 CGAA C[C@@H](NC(=O)c1noc2c1CCCC2)C1CCCCC1 125463821 UMEMOCUDOGSIBW-LLVKDONJSA-N 276.380 3.252 0 50 CGAA Cc1cccc(C[C@H](C)n2ccnc2-c2ccncc2)n1 71753353 KRJCSKCZODVFEO-AWEZNQCLSA-N 278.359 3.452 0 50 CGAA Cc1ccc([C@@H]2CSCCN2C[C@H]2CCOC2)cc1 334449806 QTRPCMJRZDMVFC-ZBFHGGJFSA-N 277.433 3.121 0 50 CGAA Brc1cc(Br)c2ccncc2n1 83428669 QRYLVKQNHGXLNH-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA CN(C(=O)C[C@@H]1C[C@H]1c1ccccc1)c1cccnc1 341148906 KAQVSAKSLDHSRC-HOCLYGCPSA-N 266.344 3.238 0 50 CGAA Cc1cc(C(=O)Nc2nc3c(s2)CCCCCC3)on1 48925980 JXSIFSXTBROJQV-UHFFFAOYSA-N 291.376 3.351 0 50 CGAA COc1ccc(C)cc1NC(=O)NCCSC(C)C 97772849 KZHQBNCMKNMQHP-UHFFFAOYSA-N 282.409 3.267 0 50 CGAA O=C1CCCCCN1Cc1cccc(OC(F)F)c1 95522355 GOUTZESXSWMMIS-UHFFFAOYSA-N 269.291 3.191 0 50 CGAA Cc1ccc(-c2cccc(C(=O)NCC[C@@H]3CCCN3)c2)o1 97499689 PHKMECWQQCNJOH-INIZCTEOSA-N 298.386 3.127 0 50 CGAA COC[C@H]1CCCN1C(=O)c1cccc2c(C)c(C)[nH]c12 96130716 QPIZAPJFXFWKPV-CYBMUJFWSA-N 286.375 3.036 0 50 CGAA CCc1n[nH]c(C(=O)NCCCCc2ccccc2)c1C 97572205 MMJOPQYWYJJWNJ-UHFFFAOYSA-N 285.391 3.033 0 50 CGAA c1ccc(CC[C@H]2CCCN2CCc2cn[nH]c2)cc1 244778615 PTSUPUNRQBOYRT-QGZVFWFLSA-N 269.392 3.049 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCC2CCOCC2)cc1 346791938 FGVFYXGXYJFJOT-CYBMUJFWSA-N 293.432 3.018 0 50 CGAA CCc1cc(C(=O)Nc2ccccc2CN2CCCC2)on1 823565516 ILMCOVDBHFCYOS-UHFFFAOYSA-N 299.374 3.085 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@@H](C)CCO 584899760 ZCKQKHBPXSZWKR-JTQLQIEISA-N 280.799 3.033 0 50 CGAA Fc1cccc2c(N3CCC[C@@H](c4ccn[nH]4)C3)ccnc12 170608305 IPYVKDAVMALQHO-GFCCVEGCSA-N 296.349 3.481 0 50 CGAA COCCN(CC(F)F)C(=O)c1csc2ccccc12 195435777 LLHUDWYZGVKAHM-UHFFFAOYSA-N 299.342 3.255 0 50 CGAA COc1ccc2oc(N[C@@H](C)Cc3ccccn3)nc2c1 656220396 NXKOXSIWUJVUNX-NSHDSACASA-N 283.331 3.275 0 50 CGAA c1ccc(COCCN[C@@H]2CCN(c3ccccc3)C2)cc1 1506397207 RLSSFEIQXZWILA-GOSISDBHSA-N 296.414 3.072 0 50 CGAA CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(C)cc1 234894 OMIWLDNVZRDATB-ATVHPVEESA-N 294.354 3.111 0 50 CGAA CCc1nn(C)c(NC(=O)c2c(C)cccc2F)c1CC 1529104332 NYQNKKMPMYHGMS-UHFFFAOYSA-N 289.354 3.245 0 50 CGAA CC1=CC[C@H]2CN(C(=O)Nc3c(C)noc3C)C[C@H]2C1 215181364 DYZOAHVYYUNHRY-QWHCGFSZSA-N 275.352 3.111 0 50 CGAA Cc1cccc(CC2(Nc3ccnc(C)n3)CC2)c1 1704299758 SNQSQBINNLWZNG-UHFFFAOYSA-N 253.349 3.281 0 50 CGAA Cc1ccc(-c2nc(CN(CCO)C(C)C)c(C)o2)s1 12315229 PFUKTDZNDZZZFO-UHFFFAOYSA-N 294.420 3.223 0 50 CGAA O=C(NCc1cnoc1-c1ccc(F)cc1)c1ccccc1 169751142 WSOATIPOKWRGQN-UHFFFAOYSA-N 296.301 3.411 0 50 CGAA O=C(O)c1ncoc1-c1cccc(Cl)c1Cl 15021382 UEDACSDCBQKSEN-UHFFFAOYSA-N 258.060 3.347 0 50 CGAA in-vitro N=C(O)[C@H]1C[C@@]12CCc1cc(Br)ccc12 328587910 INCKHEGXORNQOM-ZYHUDNBSSA-N 266.138 3.188 0 50 CGAA Cc1ccc(NC(=O)CN2C[C@@H](C)C[C@@H](C)C2)c(C)c1 7811608 PENUHVRODHXGRI-OKILXGFUSA-N 274.408 3.220 0 50 CGAA O=C(CCSCc1ccc(F)cc1)N1CCCC1 842165735 FHRGLFGGAHDCLF-UHFFFAOYSA-N 267.369 3.071 0 50 CGAA FC(F)(F)c1cccc2c1OCCN2Cc1cocn1 895194682 IELDQFCSMTXXCU-UHFFFAOYSA-N 284.237 3.092 0 50 CGAA CN1CCC[C@H]1CCn1ccnc1C1CCCCC1 67954940 XSWCFUAPNRYTKN-HNNXBMFYSA-N 261.413 3.415 0 50 CGAA CCOc1ccc(CN2CCC[C@H](OC)CC2)cc1 363674062 RAEXUUJDTJNXSD-HNNXBMFYSA-N 263.381 3.086 0 50 CGAA CCn1nccc1C(=O)Nc1ccc(Cl)cc1Cl 469290 BTPKXAXXINVXQU-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA C[C@@H](CCCN)Nc1ccnc2cc(Cl)ccc12 6020572 GYEDIFVVTRKXHP-JTQLQIEISA-N 263.772 3.428 0 50 CGAA in-vitro CC(C)(C)O[C@H]1C[C@@H](CSCCn2ccnc2)C1 2325772681 OIYLGRVDHHDDMQ-BETUJISGSA-N 268.426 3.210 0 50 CGAA CCCn1cnc(NC(=O)Nc2cc(Cl)ncc2C)c1 2325782093 XRUYWWPDABWZJX-UHFFFAOYSA-N 293.758 3.294 0 50 CGAA O=c1sc2ccccc2n1CNc1ccccc1 404840 CUPKRXVVSOYRGV-UHFFFAOYSA-N 256.330 3.133 0 50 CGAA CC[C@@H]1CCCCN1C(=O)[C@H](C)Oc1ccccc1 443885 GFKKHIUFNFQGEU-UONOGXRCSA-N 261.365 3.245 0 50 CGAA Cc1ccc(-c2n[nH]c(=O)c3ccccc23)c(C)c1 466177 VPXCBMLQCAPFLY-UHFFFAOYSA-N 250.301 3.207 0 50 CGAA O=C(NCc1ccccn1)c1csc2ccccc12 1055799 CUADOHYFLRTSKW-UHFFFAOYSA-N 268.341 3.226 0 50 CGAA CCCc1cc(C(=O)Nc2nccs2)cs1 1056540 GHBALJSSMCSKRS-UHFFFAOYSA-N 252.364 3.409 0 50 CGAA O=C(NC1c2ccccc2-c2ccccc21)C(F)(F)F 1688056 AGVIFRIDPJTZJF-UHFFFAOYSA-N 277.245 3.435 0 50 CGAA CCC(=O)NC(=O)NC(c1ccccc1)c1ccccc1 1758855 CQNXDOZXCWGOIZ-UHFFFAOYSA-N 282.343 3.012 0 50 CGAA COc1cccc2sc(NC(=O)c3ccco3)nc12 3213870 FGBCLMXRCCYVOX-UHFFFAOYSA-N 274.301 3.150 0 50 CGAA O=C(Nc1cc(F)ccc1F)c1ccc(F)cc1 3447259 SGGIFPWONXMHFW-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CCOC(=O)[C@@H]1CCCN(CC[C@@H](C)c2ccccc2)C1 4197845 BDNVMTUHBXMNIJ-NVXWUHKLSA-N 289.419 3.455 0 50 CGAA CCC[C@@H](C)C(=O)Nc1cccc(C(=O)OCC)c1 4603671 KUKAHUAVLBEWIL-LLVKDONJSA-N 263.337 3.238 0 50 CGAA O=C(NC[C@H]1CCCO1)Nc1ccc(Cl)cc1Cl 6725859 LYCVTDVWQAZLPW-SECBINFHSA-N 289.162 3.294 0 50 CGAA CC(=O)N1N=C(c2cccc(O)c2)C[C@@H]1c1ccc(F)cc1 6729862 MTZFPVSUTWMWFX-QGZVFWFLSA-N 298.317 3.229 0 50 CGAA COc1ccc(Cl)cc1NC(=O)c1cccc(N)c1 7468568 IYIKXNDPQYNNMP-UHFFFAOYSA-N 276.723 3.183 0 50 CGAA COCCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1 8723065 FSMDAZKHGHQQRK-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA Cc1nc(C(=O)Nc2ccccc2C(F)(F)F)co1 22538179 RPLSCIIIZSMIDA-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA COc1ccc(-c2nc(Cn3cccn3)c(C)o2)c(F)c1 67934603 BCPYGOBAYQRKBL-UHFFFAOYSA-N 287.294 3.043 0 50 CGAA CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3 57313 NNYBQONXHNTVIJ-KRWDZBQOSA-N 287.359 3.383 0 50 CGAA biogenic,fda COc1cc(CCC(=O)O)ccc1OCc1ccccc1 391543 SJEFIQLTGBLFBB-UHFFFAOYSA-N 286.327 3.291 0 50 CGAA biogenic Cc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1Cl 373669 HUFORIYPINLNBO-UHFFFAOYSA-N 283.755 3.478 0 50 CGAA Cc1nnc(S[C@H](C)c2ccc(C(C)(C)C)cc2)n1N 121530509 JRIYDASCJSAZMC-SNVBAGLBSA-N 290.436 3.451 0 50 CGAA CCc1nc(CNc2ccc(F)cc2OCC2CC2)no1 153981206 WARNWECODOCPSE-UHFFFAOYSA-N 291.326 3.172 0 50 CGAA CC(C)Cc1ccc(CN2CC[C@H](N(C)C)C2)s1 216527332 BAEOSHJXNIKGAN-ZDUSSCGKSA-N 266.454 3.083 0 50 CGAA Cc1cc(C)c(C(=O)O)cc1NC(=O)C[C@@H]1C=CCC1 262475925 HJYKFXWKKSTVON-GFCCVEGCSA-N 273.332 3.296 0 50 CGAA CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1 77504038 CDMIEALSYWPJFP-UHFFFAOYSA-N 293.370 3.370 0 50 CGAA COc1ccc(Cl)cc1-c1c(C)ncnc1OC 426538596 PAPWSXWKAOCRHT-UHFFFAOYSA-N 264.712 3.123 0 50 CGAA CCCn1cc(C(=O)NCc2cccc3[nH]ccc23)c(C)n1 91950687 ZYJXXJHMYOGMSP-UHFFFAOYSA-N 296.374 3.013 0 50 CGAA CO[C@@H]1CCN(c2ncc(C(F)(F)F)s2)CC1(C)C 295808538 TYAHXOVIVGZXQU-MRVPVSSYSA-N 294.342 3.413 0 50 CGAA Cc1cc(C(=O)N[C@H](C)C2=CCCCC2)nn1C(F)F 1940198438 SQFQYZRISCPFLQ-SNVBAGLBSA-N 283.322 3.205 0 50 CGAA CC1(C(=O)NCCCn2nccc2C2CC2)CCCCC1 299794537 JTNYMGZIPJPIOT-UHFFFAOYSA-N 289.423 3.237 0 50 CGAA CC[C@@H]1CCN(Cc2ccccc2OCCn2ccnc2)C1 670467085 LNNUZHVMHMZBMF-MRXNPFEDSA-N 299.418 3.194 0 50 CGAA c1ccc(-c2nsc(NCC3(n4cccn4)CC3)n2)cc1 1336739482 GDMFIMAAIZQTLY-UHFFFAOYSA-N 297.387 3.003 0 50 CGAA CC(C)(C)NCCOCCOc1ccc(Cl)cc1 2981167 XWVWOFJNEQLKQF-UHFFFAOYSA-N 271.788 3.124 0 50 CGAA CCS[C@H]1CC[C@@]1(O)CNCC1CCC(C)CC1 170591154 DTHXYFOFIHKZSV-PFSRBDOWSA-N 271.470 3.049 0 50 CGAA C[C@H]1C[C@@H](CC(=O)NCC2(O)CCCC2)CC(C)(C)C1 170626783 ADMBLJJHPQEKTD-KBPBESRZSA-N 281.440 3.260 0 50 CGAA CO[C@H]1CCCCC[C@H]1Nc1c(F)c(F)nc(F)c1F 170660334 UTOPCVYIKBLSCL-SFYZADRCSA-N 292.276 3.398 0 50 CGAA COC(=O)c1cc(Cl)cc(Br)c1C 168981195 QGBAJBPFUZTWCR-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA in-vitro O=C(NC[C@@H]1CCSC1)c1c(Cl)cccc1Cl 279302436 CJEXZGWPXGECNF-QMMMGPOBSA-N 290.215 3.476 0 50 CGAA CC[C@H]1c2ccsc2CCN1C(=O)Nc1ccncn1 190698511 AKJKIMUTECSCGD-NSHDSACASA-N 288.376 3.079 0 50 CGAA Cc1nc(C)c(C(=O)NCC2CCC(F)CC2)s1 648633065 OLCFOWAHVXMZNZ-UHFFFAOYSA-N 270.373 3.018 0 50 CGAA C[C@@H](CC(=O)N[C@H]1c2ccccc2CC[C@H]1C)n1ccnc1 567902736 XWPKMDFSDHKYKD-QWQRMKEZSA-N 297.402 3.274 0 50 CGAA Cc1ccc(NC(=O)c2ccc(-c3cn[nH]c3)cc2)c(O)c1 1618690323 JTNWOQNSGCZVPA-UHFFFAOYSA-N 293.326 3.343 0 50 CGAA COc1ccc(OCCOc2ccc(C)cc2)cc1 2985201 DIRNDCKKTNISNE-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA O=C(NC1CC1)c1ccc(OC2CCC2)cc1Cl 121946056 LHJMQNHYPHFWTF-UHFFFAOYSA-N 265.740 3.164 0 50 CGAA CSCCCN1C[C@H](C)O[C@@H](c2ccsc2)C1 120523282 BQAJELFDHOGPTE-WCQYABFASA-N 271.451 3.263 0 50 CGAA CC[C@]12C[C@H]1CN(Cc1cc3c(cc1Cl)OCO3)C2 1772805541 OENGNTMKLSWDPU-XHDPSFHLSA-N 279.767 3.301 0 50 CGAA CN(C)C(=O)c1cccc(NC(=O)Nc2ccccc2)c1 13626671 PBPNIFHASOSRPP-UHFFFAOYSA-N 283.331 3.032 0 50 CGAA CC[C@H](C(=O)NC1CCN(C(C)C)CC1)c1ccccc1 16605626 FJMLCIWMZYQIQK-KRWDZBQOSA-N 288.435 3.169 0 50 CGAA COc1ccc(/C=C\C(=O)O)cc1OCc1ccccc1 4557415 FQCWLBGBAQCDJF-NTMALXAHSA-N 284.311 3.372 0 50 CGAA c1ccc(-c2nc(-c3nccn3C[C@@H]3CCCO3)co2)cc1 1857693476 YONVEIOYPDISRK-AWEZNQCLSA-N 295.342 3.384 0 50 CGAA Cc1cc(F)ccc1[C@H](C)NC(=O)Nc1ccnnc1C 930813985 IUPBXTHILQLIFP-JTQLQIEISA-N 288.326 3.115 0 50 CGAA COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 1875268333 AFXRSNQICUBCGZ-UHFFFAOYSA-N 288.391 3.106 0 50 CGAA C[C@@H](Nc1ncnc2sccc12)c1cc2n(n1)CCCC2 1875286897 LXFUWEGUMZTEFE-SNVBAGLBSA-N 299.403 3.397 0 50 CGAA CCc1cnc2[nH]cnc(NC[C@@H](C)c3c(C)noc3C)c1-2 892953074 PIFDNRYTLVIHJX-SECBINFHSA-N 299.378 3.292 0 50 CGAA Cc1sccc1CN1CCC[C@@H]1Cn1ccnc1C 294434369 XLJWQLXTUXVMOG-OAHLLOKOSA-N 275.421 3.226 0 50 CGAA COc1cccc(NC(=O)NCc2ccccc2)c1 170884 MEJZUDISYWISBC-UHFFFAOYSA-N 256.305 3.017 0 50 CGAA COCn1c(-c2ccc(OC)cc2)nc2ccccc21 210180 GYDGEIQMINUPOG-UHFFFAOYSA-N 268.316 3.316 0 50 CGAA CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3 229585 YLSBFWITBROPHV-UHFFFAOYSA-N 298.411 3.240 0 50 CGAA CNC(=O)Nc1cc(Cl)c(Cl)cc1Cl 397334 CBCJXXNRLFZKND-UHFFFAOYSA-N 253.516 3.398 0 50 CGAA Cc1cc(NC(=O)c2cccc(OC(C)C)c2)no1 442753 UWGZJHIARPQOFJ-UHFFFAOYSA-N 260.293 3.023 0 50 CGAA Cc1ccc(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 475198 QSIVRVSNLQVXQT-SJORKVTESA-N 265.356 3.415 0 50 CGAA O=C(Nc1ccc(Br)cn1)c1cccc(F)c1 1226030 OSQKNOCCBDMZMW-UHFFFAOYSA-N 295.111 3.236 0 50 CGAA Cc1ccc(O)c(NC(=O)COc2ccccc2Cl)c1 2837842 QTUWJXQCIHQKDK-UHFFFAOYSA-N 291.734 3.372 0 50 CGAA O=C(NC1CCCC1)c1ccc(NC(=O)c2ccco2)cc1 4520030 OTTRCJFXFCKZSF-UHFFFAOYSA-N 298.342 3.204 0 50 CGAA O=C(O)CC[C@]12CCC[C@H]3CCC(=O)N(c4ccccc41)[C@@H]32 4831157 RUCYNUSBBGZCDR-UYHISHBKSA-N 299.370 3.098 0 50 CGAA CC(C)c1ccc(S(=O)(=O)CCc2ccncc2)cc1 6199454 AQYIAIPDESBSCR-UHFFFAOYSA-N 289.400 3.221 0 50 CGAA CCNCCOc1c(C)cc(C)cc1Br 6701526 OPZZNHILHCUOOF-UHFFFAOYSA-N 272.186 3.054 0 50 CGAA CCOCCOc1ccc(C(=O)NCc2ccccc2)cc1 9818729 IWHWXGGOCTYKDW-UHFFFAOYSA-N 299.370 3.032 0 50 CGAA CCOC(=O)[C@H](C)Sc1cccc(Br)c1 55306428 CEZVMRKEZMUWHD-QMMMGPOBSA-N 289.194 3.493 0 50 CGAA Cc1noc(C)c1Cc1nc(-c2cccc3[nH]ccc23)no1 20534315 XCJJDHQDBNUNMN-UHFFFAOYSA-N 294.314 3.414 0 50 CGAA COc1ccc(C(=O)NCC2(C)CCC2)c(OC(F)F)c1 252508283 XJFVSFNTMVGQRT-UHFFFAOYSA-N 299.317 3.217 0 50 CGAA Cc1[nH]c2ccc(C(=O)NC3=N[C@H](C(C)C)N=N3)cc2c1C 409413996 YFWRZORFLULDTE-AWEZNQCLSA-N 297.362 3.318 0 50 CGAA COc1ccc(C(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 1389510 ZYXKLDXGJJGQJL-GJZGRUSLSA-N 296.322 3.410 0 50 CGAA Cc1ccoc1CN[C@@H]1CCOc2c(F)ccc(F)c21 361248861 DPFONUZNNMJZCW-GFCCVEGCSA-N 279.286 3.480 0 50 CGAA CC(C)[C@H]1CCC[C@H](NC(=O)CCc2ncc[nH]2)CC1 287958947 SKEFIIFYBCOABA-KBPBESRZSA-N 277.412 3.063 0 50 CGAA O=C(CSc1ccc(Cl)cc1)NC[C@@H]1CCCCO1 49120850 BWIXWBYJEBDGCJ-LBPRGKRZSA-N 299.823 3.117 0 50 CGAA Cc1ccnc(NCCSC2CCCCC2)n1 95353183 DESKPLULAAWTGD-UHFFFAOYSA-N 251.399 3.263 0 50 CGAA CC1(C)CN(C(=O)c2cccc(Cl)c2F)CC[C@]1(C)O 91548149 APANHEYHDJVBHK-HNNXBMFYSA-N 299.773 3.102 0 50 CGAA CCc1noc(-c2csc(Cc3ccccc3)n2)n1 95359907 BDPFNYVJLBTGPJ-UHFFFAOYSA-N 271.345 3.346 0 50 CGAA CSCC1CCN(Cc2ccnc(C(C)C)n2)CC1 244626839 FTPVEKCXNIFCER-UHFFFAOYSA-N 279.453 3.175 0 50 CGAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2sccc2C1 249103924 GOUDOKURUMLLBV-OBJOEFQTSA-N 275.417 3.459 0 50 CGAA CCOC(=O)Cc1cc(Cl)cc(F)c1Cl 261022225 DJGGNTHXWRYQFD-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA O=C(O)Cc1c(OC(F)F)ccc(Cl)c1Cl 263624105 NKJQVKDVFJDBNR-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA O=C(CCc1ccccc1Cl)NC1CCCC1 48090365 BDGIWRSQYKOSDI-UHFFFAOYSA-N 251.757 3.331 0 50 CGAA C[C@@H](N[C@H]1CCCSC1)c1ccc(-n2ccnc2)cc1 132462851 OMKRJLMSBYDOJH-HIFRSBDPSA-N 287.432 3.419 0 50 CGAA Cc1ccoc1C(=O)Nc1cccc(N2C(=O)CC[C@@H]2C)c1 952969261 MVLBOZNQNVTQRU-LBPRGKRZSA-N 298.342 3.356 0 50 CGAA COc1ccc(Br)c(OC)c1Cl 65337300 UWFOXBKVWIZPQJ-UHFFFAOYSA-N 251.507 3.120 0 50 CGAA in-vitro O=C(CC1CCC1)N[C@H]1CCO[C@H]1c1ccc(Cl)cc1 170591662 YXSCGOIWCYCTHR-HOCLYGCPSA-N 293.794 3.476 0 50 CGAA CC[C@@H](N[C@@H]1CCOc2ccc(F)cc21)c1nccn1C 188597993 CREOAKGCLDJOMN-ZIAGYGMSSA-N 289.354 3.124 0 50 CGAA Cc1oc(CNc2ccc(F)c([C@@H](C)O)c2)cc1C(=O)O 1600854276 KRAKKNIQNFDRJD-MRVPVSSYSA-N 293.294 3.091 0 50 CGAA O=C(NC[C@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1 312233 HQKPGFUYPZXQFV-SECBINFHSA-N 289.162 3.294 0 50 CGAA O=C(Nc1ccc(Cl)cc1F)[C@H]1CC=CC[C@H]1C(=O)O 6726578 KOGUQGZBIKWVGY-VHSXEESVSA-N 297.713 3.085 0 50 CGAA CC[C@@H](C)NC(=O)c1ccc(N2CCCCC2)cc1 14401835 HDKVFQHWVVSNKL-CYBMUJFWSA-N 260.381 3.205 0 50 CGAA O=C(C1=CCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 14959997 MJVLRXXVGJAHCC-MRXNPFEDSA-N 288.366 3.339 0 50 CGAA CCC(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 15746049 LMECCZJCQIVATO-UHFFFAOYSA-N 286.205 3.127 0 50 CGAA O=Cc1cc(OC(F)(F)F)ccc1Br 16125778 LSMYXQXITTZTHX-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA COC(=O)c1c[nH]c2ncc(-c3ccc(O)c(C)c3)cc12 1242111593 LOKJEDZWWJDBRW-UHFFFAOYSA-N 282.299 3.031 0 50 CGAA COc1ncnc(C)c1-c1ccc2sc(C)nc2c1 1243936969 IADLDWOMNPKJDS-UHFFFAOYSA-N 271.345 3.379 0 50 CGAA Cc1ccc(NCc2c(C)noc2C)c(C)c1C(=O)O 871884937 NEWQMCHZCBSEKP-UHFFFAOYSA-N 274.320 3.219 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12 1875335299 AFQAFSYTYCJOEN-UHFFFAOYSA-N 297.745 3.464 0 50 CGAA CCN(CC)CCN(C)Cc1ccc(Br)cc1 19636287 ZCULSVCFPSITPU-UHFFFAOYSA-N 299.256 3.223 0 50 CGAA O=C(O)C[C@@H](NC(=O)Nc1ccccc1)c1ccccc1 4689425 XLRSVLZXVOMJPT-CQSZACIVSA-N 284.315 3.024 0 50 CGAA O[C@@H]1CCC[C@]1(NCc1ccccc1)c1ccccc1 337406 SUUCMHHUDJQGKG-MSOLQXFVSA-N 267.372 3.217 0 50 CGAA Cc1cc(-c2cc(CO)ccn2)c2ccccc2n1 2325763465 XEWWVPWJHBYFIJ-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA OC[C@H](CNCc1ccc(CC2CCC2)cc1)C1CC1 2325842298 UCQJQAMPGYNYNV-SFHVURJKSA-N 273.420 3.137 0 50 CGAA Cc1nn(Cc2ccccc2)c(N)c1-c1ccccc1 51524 CGSJJYIENDHVNV-UHFFFAOYSA-N 263.344 3.489 0 50 CGAA CCOC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 71729 OMSHBXXPGXNXQM-UHFFFAOYSA-N 287.098 3.277 0 50 CGAA COc1ccc(C)cc1NC(=O)c1ccc(NC(C)=O)cc1 303882 DQIHXAJPSHATLY-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA COc1ccc(OC)c([C@H](C)NC(=O)C2CCCCC2)c1 307443 ZOEVISSQYKLXEW-LBPRGKRZSA-N 291.391 3.461 0 50 CGAA CCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 2473848 ALMHXOQIZHDANH-UHFFFAOYSA-N 297.420 3.040 0 50 CGAA O=Cc1ccc(-c2cccc(OC(F)(F)F)c2)nc1 2527550 HAXREPPDRSQYSD-UHFFFAOYSA-N 267.206 3.460 0 50 CGAA COc1ccc(C)cc1NC(=O)c1cccc(OC(C)=O)c1 4842901 WSRZDDBYOAUKKB-UHFFFAOYSA-N 299.326 3.181 0 50 CGAA Cc1cccn2c(=O)cc(CN3CCCC[C@H]3C(C)C)nc12 225395873 ORCJAYNXDBJJAY-INIZCTEOSA-N 299.418 3.013 0 50 CGAA Cc1ccc2ncnc(NC3CCC(N(C)C)CC3)c2c1 420622059 FCWQDAGQQHJEEN-UHFFFAOYSA-N 284.407 3.223 0 50 CGAA CCCO[C@@H]1CCCN(C(=O)CSc2ccccc2)C1 67110804 ULBCBFGJLYELGV-CQSZACIVSA-N 293.432 3.196 0 50 CGAA Cc1ccccc1-c1c[nH]c([C@@H]2CC(=O)N(CC(C)C)C2)n1 20906407 USYXZKMKYJYDPL-CQSZACIVSA-N 297.402 3.357 0 50 CGAA C[C@@H](Nc1ccc(-c2nccn2C)nn1)c1ccccc1 67974281 IKXMNHJVBQRHJF-GFCCVEGCSA-N 279.347 3.050 0 50 CGAA CCC[C@H](NC(=O)Cc1cc(C)no1)c1cccs1 67770855 BMMGVXIJIRDSKN-LBPRGKRZSA-N 278.377 3.245 0 50 CGAA FC(F)c1nnc2c(Cl)cc(C(F)(F)F)cn12 1403899 PLNGYKCXIDVVRW-UHFFFAOYSA-N 271.576 3.339 0 50 CGAA O=C(C1CCC1)N1CCC[C@@H](COc2cccc(F)c2)C1 77387325 YHFLDRBNGQANIG-CYBMUJFWSA-N 291.366 3.243 0 50 CGAA Cc1csc(NC(=O)c2ccc(-c3cnn(C)c3)cc2)n1 32520209 ISYXVBGTGRVQJX-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA CCCN(Cc1nc(-c2ccc(C=O)cc2)no1)CC1CC1 34924920 XVCHPUYCFSWAHK-UHFFFAOYSA-N 299.374 3.171 0 50 CGAA COCc1cccc(CN2CCC3(CCOCC3)CC2)c1 284954760 ZMIIIWIZYRVIKO-UHFFFAOYSA-N 289.419 3.226 0 50 CGAA N=C(O)C[C@@H]1CCCCN1C(=O)c1cnc2ccccc2c1 334751173 OBHZUIZUBFBSQZ-AWEZNQCLSA-N 297.358 3.155 0 50 CGAA O=C(Nc1ccc2c(c1)CNCC2)N1CC2(CCCCC2)C1 334874910 VOXRRJXZBHDRMM-UHFFFAOYSA-N 299.418 3.130 0 50 CGAA CC1CCN(CCNCc2ccc(Cl)cc2)CC1 40771021 LBQAYAUQWHRMPM-UHFFFAOYSA-N 266.816 3.162 0 50 CGAA Cc1ccc(C)c(CNC(=O)CC[C@H](C)N2CCCC2)c1 426487590 UTVORZVFWYIDAY-INIZCTEOSA-N 288.435 3.184 0 50 CGAA Oc1cc(Br)cc(N2CCCCC2)c1 97743309 HTFJFRXMPQPFSU-UHFFFAOYSA-N 256.143 3.145 0 50 CGAA C[C@@H](CNc1nnc(C(C)(C)C)o1)N(C)c1ccccc1 95369863 PGXMZNYADWOVEZ-LBPRGKRZSA-N 288.395 3.304 0 50 CGAA C[C@H](Nc1nnc(C(C)(C)C)o1)c1cn2ccsc2n1 95384070 WTEMZUCIYCSBAF-QMMMGPOBSA-N 291.380 3.249 0 50 CGAA Cc1ccc2c([C@@H](C(=O)O)C(F)(F)F)c[nH]c2c1 255189583 QWCHIWUOJGLIET-JTQLQIEISA-N 257.211 3.207 0 50 CGAA COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]3C[C@@H](c4ccccc43)[C@H]21 254488487 VCDCYDJBUMSGCV-NQLMQOPMSA-N 268.356 3.308 0 50 CGAA O=C(O)[C@@H]1CCCN1Cc1ccccc1OC1CCCC1 534634006 DIBSNCDJCCLHJI-HNNXBMFYSA-N 289.375 3.057 0 50 CGAA CCCC[C@@H](NCc1cccnc1N)c1cccnc1 952978099 XEICNTDRGJPABL-OAHLLOKOSA-N 270.380 3.080 0 50 CGAA CCOc1ccc(C(C)=O)cc1COc1cnn(CC)c1 170617993 RRENEOUSEJIICB-UHFFFAOYSA-N 288.347 3.083 0 50 CGAA Cn1cncc1CNc1cc(Cl)c(F)c(Cl)c1 170612328 UYWWOBMSDITKGA-UHFFFAOYSA-N 274.126 3.478 0 50 CGAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCOC1 170794565 JXZOQDQNYGFZOH-ZDUSSCGKSA-N 298.342 3.239 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)[S@@](=O)c1ccoc1C 189618624 GXYBFKBMCRSQLH-FKIZINRSSA-N 291.372 3.031 0 50 CGAA Cc1n[nH]cc1CN1CC=C(c2ccccc2F)CC1 195566354 ZAVRXBMHODPVBD-UHFFFAOYSA-N 271.339 3.147 0 50 CGAA CCC(C)(C)C(=O)Nc1ccc(N(C)C(C)=O)cc1 31743 NGXKSZBJITUJDZ-UHFFFAOYSA-N 262.353 3.044 0 50 CGAA Cc1n[nH]c(C)c1-c1ccc(O)c(OC(F)(F)F)c1 1772711203 GAZLBIFTMPNDRC-UHFFFAOYSA-N 272.226 3.298 0 50 CGAA Cc1cc(-c2ccc(N3CCOCC3)cc2)c(F)cc1O 1772707048 SIRYCANICDPVNG-UHFFFAOYSA-N 287.334 3.343 0 50 CGAA CNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 305277 SAXHJDSDLCPKBN-UHFFFAOYSA-N 268.691 3.275 0 50 CGAA CC(C)C[C@@H](N)C(O)(c1ccccc1)c1ccccc1 5019582 XECSMDWXBMBRDE-QGZVFWFLSA-N 269.388 3.296 0 50 CGAA CC(C)(C)c1cc(NC(=O)c2cccc(F)c2)no1 12381625 NWEPXVXKOTXRMU-UHFFFAOYSA-N 262.284 3.364 0 50 CGAA O=C(Nc1ccc(Cl)cn1)c1c(F)cccc1F 13746854 IDXLXTWTJQYJQL-UHFFFAOYSA-N 268.650 3.266 0 50 CGAA C[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccccc1 130280 YUPIQXDFYRQCNZ-LBPRGKRZSA-N 293.322 3.284 0 50 CGAA CCCC[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1OC 225698724 ZOCLLHCYNNTXMP-LLVKDONJSA-N 292.379 3.418 0 50 CGAA COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccccc1C 3092470 ADAWISRFBFYBLQ-INIZCTEOSA-N 299.326 3.293 0 50 CGAA Cc1cccc([C@H]2CCCN2C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)n1 363761629 DMJJBKSBAQSVGT-NXNVCVFFSA-N 299.418 3.425 0 50 CGAA O=C(Nc1cnc2c(c1)CCC2)[C@]12CCCC[C@H]1C2 1875269503 JRBWHZDIEWKVES-LRDDRELGSA-N 256.349 3.089 0 50 CGAA c1cc2ccnc(N3CCC[C@@H]3[C@H]3CCCOC3)c2cn1 1875275758 INNCRYGYFCTAAQ-GOEBONIOSA-N 283.375 3.025 0 50 CGAA O=S(=O)(Cc1nc(-c2ccc(F)cc2)cs1)C1CC1 1875291919 PZWQCGAKTWYJKI-UHFFFAOYSA-N 297.376 3.026 0 50 CGAA c1cc(NC[C@@H]2CCCO2)nc(-n2cnc3ccccc32)c1 891396751 DUADIODTFNQPAA-ZDUSSCGKSA-N 294.358 3.011 0 50 CGAA O=C(N[C@@H]1CCCC12CC2)N1CCC(C2CC2)CC1 896078744 CTGURMXPFUMERK-CQSZACIVSA-N 262.397 3.151 0 50 CGAA CC[C@H](NC(=O)C[C@H]1CCC(=O)C1)C1CCCCC1 1775997532 GDLSNIFCVBBBMR-WFASDCNBSA-N 265.397 3.221 0 50 CGAA Cc1nnc(CN(C)[C@@H]2CCCc3ccccc32)s1 299776091 NJFZQDXPWLXYDQ-CQSZACIVSA-N 273.405 3.356 0 50 CGAA O=Cc1c(NCc2ccccc2)c2ccccc2oc1=O 162420 NGDBNOOCLHWAJI-UHFFFAOYSA-N 279.295 3.218 0 50 CGAA CC1CCN(C[C@H](O)COc2ccc3ccccc3c2)CC1 127557 QUDVPCKPGHORAB-SFHVURJKSA-N 299.414 3.311 0 50 CGAA O=C1CC[C@H](CC(=O)N2CCC[C@H](C3CCC3)CC2)C1 2325781109 LPHAIOHTBMRDRT-ZFWWWQNUSA-N 277.408 3.175 0 50 CGAA Cn1cc(-c2ccccc2Cc2ccccc2)cc(N)c1=O 2325821373 JRNPYOVIVRVRIP-UHFFFAOYSA-N 290.366 3.225 0 50 CGAA CCc1nc2sc3c(c2c2nnc(C)n12)CCCC3 78282 NZTRTWQWSSKDFS-UHFFFAOYSA-N 272.377 3.089 0 50 CGAA CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1 358806 AXIVEKSLVVRMNI-UHFFFAOYSA-N 290.432 3.095 0 50 CGAA Cc1cccc(C(=O)NC(=S)Nc2ccc(F)cc2)c1 361349 SEGZYYULDWRSPL-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA COC(=O)Nc1cccc2c(NC(=O)OC)cccc12 398010 DIDUBGFFSUEEGU-UHFFFAOYSA-N 274.276 3.196 0 50 CGAA Cc1cccc(OCc2nc(-c3ccncc3)no2)c1 459681 IWIZAZSIIXTPIX-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA C[C@@H]1CN(C(=S)Nc2ccc(Cl)cc2)C[C@@H](C)O1 469116 NXAKZBFAGBEIJO-NXEZZACHSA-N 284.812 3.146 0 50 CGAA COc1cc(NC(=O)c2cccc(F)c2)cc(OC)c1 3093782 KJMJEARKOOWANK-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CC(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1 3318303 QAYLSQHCLYRUBL-UHFFFAOYSA-N 279.299 3.362 0 50 CGAA Cc1ccc(C(=O)c2cnc3cc(C)ccn23)cc1 4543150 MNYPUXIBQILKNB-UHFFFAOYSA-N 250.301 3.182 0 50 CGAA Cc1ccc(C(=O)Nc2noc3ccccc23)cc1 6810181 IEPCQLHHUYRTEY-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA Cc1nc(N)sc1-c1nnc(Nc2ccccc2)s1 7277775 ZNASVWPBZUXHNI-UHFFFAOYSA-N 289.389 3.296 0 50 CGAA CC(C)(NC(=O)[C@H]1CC1(C)C)c1ccc(F)c(F)c1 119438712 JMLKFMLKXIJEMW-SNVBAGLBSA-N 267.319 3.362 0 50 CGAA CSC1(C(=O)N[C@H](C)CSc2ccc(C)cc2)CC1 353512458 FYWPHNDWNCSNJH-GFCCVEGCSA-N 295.473 3.487 0 50 CGAA O=C(C[C@H]1OC(=O)c2ccccc21)c1ccccc1 171288 HDFRRCTULQZGCK-OAHLLOKOSA-N 252.269 3.171 0 50 CGAA COc1ccccc1Nc1nc2ccccc2n1C 352082 YZQQOOJLHUZTNR-UHFFFAOYSA-N 253.305 3.326 0 50 CGAA O=C(NC(=S)Nc1ccc(F)cc1F)c1cccs1 2566715 BZUXUFBIEQPKEP-UHFFFAOYSA-N 298.339 3.153 0 50 CGAA Cn1nccc1CNC(=S)Nc1cccc2ccccc12 2779212 KAKYSKALIDJONH-UHFFFAOYSA-N 296.399 3.060 0 50 CGAA CN(Cc1ccncc1Cl)Cc1cnc2ccccn12 215094149 SISRRJOMRNRLNX-UHFFFAOYSA-N 286.766 3.015 0 50 CGAA C[C@H]1C[C@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1 281698395 SOSFAGSMJRHMOJ-SMDDNHRTSA-N 282.815 3.381 0 50 CGAA CN(C)CCN(C(=O)C1=CCCCC1)C1CCCCC1 126916127 DIMOYLQBDCTRPT-UHFFFAOYSA-N 278.440 3.210 0 50 CGAA CS[C@@H](C)CCN(C)CCCc1c(C)n[nH]c1C 215475430 JNAVFVQDJZPAMM-NSHDSACASA-N 269.458 3.033 0 50 CGAA O=Cc1c(Br)cccc1C(F)(F)F 214878153 NAULDJIEQWROJC-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA CN(CCOCc1ccccc1)Cc1ccc(C(=O)O)cc1 261549695 PAOAKGVYJXBIST-UHFFFAOYSA-N 299.370 3.033 0 50 CGAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(F)c[nH]1 338529353 YLJJKQADONIWRS-UHFFFAOYSA-N 295.317 3.392 0 50 CGAA Cc1ccoc1CN1CC2(CCC2)[C@@H]1C1CCOCC1 335233731 LXTUQFGQYGDQIE-INIZCTEOSA-N 275.392 3.369 0 50 CGAA O=C(c1cc(C2CC2)on1)N1C[C@H]2CCCCCC[C@H]21 241124141 JFXAVAUIZLWAPQ-TZMCWYRMSA-N 274.364 3.347 0 50 CGAA COc1ccc(-c2cnsn2)c2ccc(C)nc12 426511955 BUGYSGHPLYSDNZ-UHFFFAOYSA-N 257.318 3.070 0 50 CGAA Cc1cnc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)o1 291714416 HVAQBASTXPBGBK-AULYBMBSSA-N 290.750 3.312 0 50 CGAA Clc1ccc(Cc2cnc([C@@H]3CCCNC3)o2)cc1 96032166 BPJBVYGPJGTISX-GFCCVEGCSA-N 276.767 3.386 0 50 CGAA COCc1[nH]nc(C)c1-c1cc(F)cc(OC(C)C)c1 96166045 XROCQJCIDOYLEY-UHFFFAOYSA-N 278.327 3.458 0 50 CGAA O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCCCCCC1 91691706 LUMHSIGTXOWPJS-UHFFFAOYSA-N 283.375 3.483 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2c2nnc([C@H]3CCOC3)o2)s1 299745683 RUXCUSKFRZAOOL-AXFHLTTASA-N 276.361 3.215 0 50 CGAA C[C@H](c1cccnc1)N(C)Cc1ccc2c(c1)CCO2 183724549 AOZMQPWXMVOZKT-CYBMUJFWSA-N 268.360 3.210 0 50 CGAA CCO[C@H](C)c1ccc(-c2cnn(CC(=O)O)c2C)cc1 534631867 HPDYAGGJUBCOPS-GFCCVEGCSA-N 288.347 3.041 0 50 CGAA CCCC[C@@H](NC(=O)c1cc[nH]c1C)c1cccnc1 534633473 IIFJFGHSNOWWPL-OAHLLOKOSA-N 271.364 3.379 0 50 CGAA Cc1n[nH]c(C2CC2)c1C(=O)N[C@@H](c1ccccn1)C(C)C 299798151 QUYAVGDMUBTKOF-OAHLLOKOSA-N 298.390 3.118 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1C[C@H]3CC[C@H]1O3)C2 241368064 MJTLELAWWQRNNF-UJNKEFAKSA-N 278.392 3.312 0 50 CGAA FC(F)(F)C[C@@H]1CCCC[C@@H]1N=c1[nH]nc(C2CC2)o1 408519611 FSUGMZZRSIUJQE-UWVGGRQHSA-N 289.301 3.292 0 50 CGAA c1csc([C@@H]2CN(c3nc4ccccc4[nH]3)CCO2)c1 270543744 CYQOCMSIPBEUKF-ZDUSSCGKSA-N 285.372 3.202 0 50 CGAA CCc1ccc(CN[C@H](CC)c2cnn(CC)c2)o1 170665290 CDAXIBYIGZSGHR-OAHLLOKOSA-N 261.369 3.299 0 50 CGAA O=C(O)c1cc2cc(Oc3ccccc3)ccc2[nH]c1=O 170622746 KSYXYCKKJQFKKS-UHFFFAOYSA-N 281.267 3.019 0 50 CGAA CC[C@H](C(=O)O)N1CCC[C@@H]1c1nc2ccccc2s1 191425265 LFDPUKKYTJAKJD-VXGBXAGGSA-N 290.388 3.296 0 50 CGAA CN1CCC(N(C)Cc2cccc3ccccc23)CC1 236337 MSCJNBMJTVBKDO-UHFFFAOYSA-N 268.404 3.366 0 50 CGAA CN(CCC1CCOCC1)Cc1ccc(Cl)o1 215424379 WJAJKAJYZPRFGB-UHFFFAOYSA-N 257.761 3.182 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)CCc1nc2ccccc2[nH]1 1506405320 BAHZSAFWDMWUEI-CQSZACIVSA-N 297.402 3.453 0 50 CGAA CCCSc1ccc(NC(=O)[C@H](C)N(C)CC)cc1 1506412499 DOVMEYVFYRBBQL-LBPRGKRZSA-N 280.437 3.467 0 50 CGAA CN(C)CCCCOc1ccccc1Br 2824067 ZWCOARNXVMYWBA-UHFFFAOYSA-N 272.186 3.170 0 50 CGAA CCc1ccc(C(=O)NCCc2ccc(F)cc2)s1 13327825 GACIVHVBUDKXGP-UHFFFAOYSA-N 277.364 3.422 0 50 CGAA CCC(=O)N1C[C@@]23C=C[C@@H](C[C@H]2CC12CCCCC2)O3 5903796 ZVSXBCIDRDUSKT-ZQIUZPCESA-N 275.392 3.045 0 50 CGAA biogenic CC[C@@H](NC(=O)[C@@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 13330723 WJZKOCZHKJTMRM-YRCZHWOXSA-N 291.435 3.277 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1C 16578707 HNFPVHNFNAKIEL-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA Cc1ccccc1NC(=O)CC[C@@H](CC(C)C)C(=O)O 16649910 DXQSHOQUQQRORR-ZDUSSCGKSA-N 277.364 3.461 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1cccc(F)c1)NCC2 19300580 CTOWTEDOGJLWJS-QGZVFWFLSA-N 287.334 3.078 0 50 CGAA CCc1ccc2occ(C(=O)NCc3cnc(CC)o3)c2c1 408520482 HSJBQDPZFHCGSO-UHFFFAOYSA-N 298.342 3.476 0 50 CGAA OC(c1ccccc1)(c1ccccc1)c1ccccn1 4366203 IBNTYLTYDKBLRC-UHFFFAOYSA-N 261.324 3.366 0 50 CGAA in-vitro Cc1ccc(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c(C)n1 335215447 CGYTWFZBKGTHIZ-HNNXBMFYSA-N 298.390 3.016 0 50 CGAA C[C@H]1CN2CCC[C@@H]2CN1Cc1cnc(-c2ccccc2)o1 864091447 VUVBSIPKOBLLNK-GOEBONIOSA-N 297.402 3.010 0 50 CGAA CN(C(=O)c1sc2ncccc2c1N)c1ccccc1 10010949 BTELEYRRZCJOLI-UHFFFAOYSA-N 283.356 3.155 0 50 CGAA Cc1[nH]c(=N)ccc1-c1nc2c(s1)C[C@H](C)CC2 1875283308 NKKIAEGOINMGCL-MRVPVSSYSA-N 259.378 3.051 0 50 CGAA CC(C)c1ccccc1CNC(=O)CC12COC(C)(C1)C2 1875295135 RNVFXQBLIVBOGX-UHFFFAOYSA-N 287.403 3.385 0 50 CGAA O=C(CCC1CCCCC1)N[C@@H]1CCCC2(C1)OCCO2 253426826 YHEJPJFNBQZMIL-OAHLLOKOSA-N 295.423 3.149 0 50 CGAA Fc1ccccc1-c1nnc2n1Cc1ccccc1OC2 2100539456 JICAZVJWNTWMJO-UHFFFAOYSA-N 281.290 3.025 0 50 CGAA N=C(Cc1cccc(F)c1)NOC1CC2(CCC2)C1 2325762489 JHAYHDKTTKCMHG-UHFFFAOYSA-N 262.328 3.199 0 50 CGAA FC1(F)CC[C@@H](c2noc(C3CC(n4cccn4)C3)n2)C1 2325777252 OTZAXMCJRUQFSZ-KPPDAEKUSA-N 294.305 3.288 0 50 CGAA CN(C)Cc1ccc(NCc2ccnc3[nH]ccc23)cc1F 2325854252 VEOZPAGTTPWCIY-UHFFFAOYSA-N 298.365 3.376 0 50 CGAA Cn1c(=S)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2 343956 JAVSQYMZOWHMSA-UHFFFAOYSA-N 298.411 3.478 0 50 CGAA COc1ccc(C(=O)N[C@H](C)CCc2ccccc2)c(O)c1 456171 RHEHPKQKXHMIOS-CYBMUJFWSA-N 299.370 3.152 0 50 CGAA CCCn1nc(NC(C)=O)c2cc3ccc(C)cc3nc21 532183 PAZOMPJEURPTGV-UHFFFAOYSA-N 282.347 3.261 0 50 CGAA CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1 4724481 MJKRQECPLJZNAK-UHFFFAOYSA-N 283.375 3.009 0 50 CGAA COc1ccccc1/C=C/c1nc2ccccc2c(=O)o1 4743414 QNWKMLKDWIYQRD-ZHACJKMWSA-N 279.295 3.367 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2cccs2)cc1 6741445 BFSSDOCHUZERRI-JTQLQIEISA-N 261.346 3.248 0 50 CGAA OCCc1nc2ccccc2n1CCCc1ccccc1 8786089 IRUCWGSKNBEIHM-UHFFFAOYSA-N 280.371 3.204 0 50 CGAA Cc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1 100071920 PAOXDBRSTNPEPR-UHFFFAOYSA-N 282.368 3.416 0 50 CGAA COCCCn1ccnc1-c1ccc(C)c2ncccc12 67773194 BURLEZUELNUNOZ-UHFFFAOYSA-N 281.359 3.443 0 50 CGAA Cc1ccccc1CN(CCO)Cc1ccc(Cl)nc1 67679269 UYXOIXDFTJKVCJ-UHFFFAOYSA-N 290.794 3.038 0 50 CGAA CC(=O)c1ccc(-n2cnnc2CCc2ccccc2)cc1 67920366 GNKDZJAWSWTHCW-UHFFFAOYSA-N 291.354 3.255 0 50 CGAA O=c1c(Cl)c(Cl)cnn1C12CC3CC(CC(C3)C1)C2 4558064 YQXPNXFPFBBPAM-UHFFFAOYSA-N 299.201 3.475 0 50 CGAA CCCCc1ccc(S(=O)(=O)O)c2ccccc12 5832031 GZZLEIFVOMYRRJ-UHFFFAOYSA-N 264.346 3.429 0 50 CGAA CC(C)c1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1 6730704 NJPKCNGZOQEKMG-DOMZBBRYSA-N 261.365 3.107 0 50 CGAA CC(C)c1nc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)co1 215493134 BYCQFDGPRCTEJL-UHFFFAOYSA-N 290.411 3.451 0 50 CGAA COC(C)(C)Cn1ccnc1-c1cnc2cc(O)ccc2c1 71749086 VHIZGIWVOXBCAO-UHFFFAOYSA-N 297.358 3.229 0 50 CGAA C1=CCC(c2nc(-c3nccc4[nH]ccc34)no2)C1 340694834 XVVUEBBQFWCZBN-UHFFFAOYSA-N 252.277 3.047 0 50 CGAA Cn1cc(-c2cccc(O)c2)c(-c2ccccc2)n1 426474422 VFJNQUDJBXQOLS-UHFFFAOYSA-N 250.301 3.460 0 50 CGAA Cc1nnc(-c2ccccc2-c2ccc(N)nc2)s1 96163704 XMNVFUZUAOEQQC-UHFFFAOYSA-N 268.345 3.158 0 50 CGAA CCOC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1 96028048 PPDJHSUBWBYLAS-GOSISDBHSA-N 295.382 3.177 0 50 CGAA CCn1ccc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)n1 335404975 ADMJHNWTZZEKQK-OAHLLOKOSA-N 297.402 3.169 0 50 CGAA CCOC(=O)[C@@H]1CCC[C@H]1N(CC)Cc1ccccc1 601013373 JNHSEKJNCOZQBT-HZPDHXFCSA-N 275.392 3.240 0 50 CGAA CCCOc1ccc(NC(=O)[C@@H]2CCCN2C)cc1Cl 354292968 YIYFUBUQIBTFKK-ZDUSSCGKSA-N 296.798 3.162 0 50 CGAA c1ccc(CCn2ncnc2[C@H]2CC23CCC3)cc1 820406721 VQBJOWRZLFFFJS-CQSZACIVSA-N 253.349 3.178 0 50 CGAA C[C@@H](NC(=O)Cc1ccc(O)c(F)c1)C1=CCCCC1 827989712 YNIZZQOXWRVZTE-LLVKDONJSA-N 277.339 3.079 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3cnn4c3OCCC4)c2)n1 1329670289 CYCXXPAVTGTMBT-UHFFFAOYSA-N 294.358 3.135 0 50 CGAA C[C@H]1CCCN(C(=O)CN2CCC[C@H]2c2ccsc2)C1 242164710 WXEWLRCQPDLAAV-ZFWWWQNUSA-N 292.448 3.144 0 50 CGAA c1ccc(CSCn2nnc3ccccc32)cc1 15771416 RNPKIHCTTQTTCT-UHFFFAOYSA-N 255.346 3.322 0 50 CGAA C[C@H](c1cc(F)ccc1F)N(C)C(=O)[C@@H]1CCC[C@@H](N)C1 218910400 AKUVIHRINPRMML-NQBHXWOUSA-N 296.361 3.002 0 50 CGAA O=C(O)CC1CN(C(c2ccccc2)c2ccccc2)C1 86811874 VVSNSDCDDYYSOI-UHFFFAOYSA-N 281.355 3.183 0 50 CGAA OCc1cccc(NCc2c[nH]nc2-c2ccc(F)cc2)c1 190996244 KDWLHOBGHOZMNA-UHFFFAOYSA-N 297.333 3.320 0 50 CGAA C[C@@H]1C[C@@H]2CC[C@H](c3nc(-c4ccsc4)no3)CN2C1 1615571891 RMTZMOGUSXXQDJ-MDZLAQPJSA-N 289.404 3.386 0 50 CGAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccsc3)C[C@H]2C1 1704349090 IYQAYWIKQABZOG-GEEKYZPCSA-N 278.465 3.299 0 50 CGAA Fc1cccc2c(Cl)nc(C(F)(F)F)nc12 26894565 UUHMCYYJRVPENY-UHFFFAOYSA-N 250.582 3.441 0 50 CGAA in-vitro CC(C)(NC(=O)c1ccc(O)c(Cl)c1)c1nccs1 232532578 LAAAPCXHYKRPIO-UHFFFAOYSA-N 296.779 3.167 0 50 CGAA Cc1cccc(OCC(=O)Nc2cc(F)ccc2F)c1 5050459 DARYJOSZQGMWQV-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA CCc1ccc(C(=O)Nc2ccsc2C(=O)OC)cc1 7441324 PKGIVAGLLQRRSJ-UHFFFAOYSA-N 289.356 3.349 0 50 CGAA Clc1ccc(SCCOCCn2ccnc2)cc1 16193138 CUFQZGDVJPIWFD-UHFFFAOYSA-N 282.796 3.345 0 50 CGAA CCN1CC[C@H](n2ccnc2-c2ccc(Cl)o2)C1 1857733582 PSBYPZDTQBJUEH-JTQLQIEISA-N 265.744 3.063 0 50 CGAA C[C@H](Sc1ccccn1)C(=O)N[C@@H]1CCCC[C@H]1C 252214287 XFWSCPABAAMFKF-FRRDWIJNSA-N 278.421 3.257 0 50 CGAA COC(=O)c1ccc2[nH]c(-c3cccs3)nc2c1 33495422 NZNZLEFPASZPRT-UHFFFAOYSA-N 258.302 3.078 0 50 CGAA Cn1c(Oc2ccccc2Cl)nc2cnccc21 1875327456 YELYXWUCLLLAEH-UHFFFAOYSA-N 259.696 3.414 0 50 CGAA CO[C@H]1CCCN(Cc2ccc3c(c2)CCC3)CC1 363680956 ZLWMDKFDZXWJHF-KRWDZBQOSA-N 259.393 3.176 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(c2ccccc2)CC1 100412085 XHLIVZUGWXPOEE-YESZJQIVSA-N 268.404 3.021 0 50 CGAA CC(C)[C@@H]1CCCCCN1C(=O)c1cnc(N)c(Cl)c1 2325728288 GCBHWBRBHVMDQI-ZDUSSCGKSA-N 295.814 3.358 0 50 CGAA O=C1CCCc2c1[nH]c1ccc(Br)cc21 97303 UZMYPCOHBHVFJE-UHFFFAOYSA-N 264.122 3.449 0 50 CGAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 102512 UGWMDSAJIPMLMY-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2F)cc1OC 259929 SBWZRQSRNWBKRE-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA biogenic CCCN(CCC)c1nc2ccccc2n2c(C)nnc12 309595 WIOYPCJBJJRBFS-UHFFFAOYSA-N 283.379 3.212 0 50 CGAA O=C1CCCC[C@@H]1Oc1ccc2c3c(c(=O)oc2c1)CCC3 389345 ASDUSTZWWFFOCR-INIZCTEOSA-N 298.338 3.172 0 50 CGAA biogenic Cc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 457746 NSMANODWWGJJIT-UHFFFAOYSA-N 294.335 3.405 0 50 CGAA c1ccc(C2CCC(NC[C@H]3CCCO3)CC2)cc1 810241 CCNQDJBFEWKMBD-OFLPRAFFSA-N 259.393 3.481 0 50 CGAA C[C@@H](NC(=O)CSC(=O)c1ccccc1)c1ccccc1 2751031 NYTPJIOIBBIUIK-CYBMUJFWSA-N 299.395 3.437 0 50 CGAA c1coc(CSc2nc3ccccc3n3cnnc23)c1 4910363 LHWZMLZTNOVQRK-UHFFFAOYSA-N 282.328 3.163 0 50 CGAA COc1ccc(CN2CCc3ccccc3C2)cc1OC 4978051 KAVKXZCRFJHGMJ-UHFFFAOYSA-N 283.371 3.262 0 50 CGAA CCn1c(-c2cccc(Br)c2)n[nH]c1=S 6492222 ZTCFXBKTZOKUQK-UHFFFAOYSA-N 284.182 3.390 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2ccc(C)cc2)c1 6699120 USDHELAZCDFIOF-CQSZACIVSA-N 283.371 3.424 0 50 CGAA CC(C)NC(=O)c1ccc(OCc2ccccc2)cc1 6742785 TWJGFYGBFCUJEF-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA O=C(NCc1ccco1)[C@H](Cc1ccccc1)n1cccc1 8723235 NDEJVOPBSGVHSN-KRWDZBQOSA-N 294.354 3.181 0 50 CGAA Cc1nnc([C@@H](C)N2C[C@@H](C)Cc3ccccc32)o1 225243960 DMIJCHVESJTCPV-WDEREUQCSA-N 257.337 3.138 0 50 CGAA CCCN1CCC(NCCc2c[nH]c3ccccc23)CC1 20122476 YQMHMRQXLAGPSP-UHFFFAOYSA-N 285.435 3.174 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(F)ccc1F 227220135 JIALWVGCANPZHL-ONERCXAPSA-N 295.329 3.183 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101981091 ODUAOPXDJZBPJI-WMHQRMGPSA-N 273.376 3.149 0 50 CGAA Cc1ccoc1C(=O)N(C)CCn1ccc2ccccc21 67491128 WDDXNPOTDVVSKW-UHFFFAOYSA-N 282.343 3.315 0 50 CGAA CC[C@@H]1CCN(Cc2nnc(-c3ccccc3)n2C)[C@H]1C 253369762 HWIZVTDPTLYHPI-UONOGXRCSA-N 284.407 3.103 0 50 CGAA Cc1[nH]c(-c2ccccc2)nc1CN(C)C[C@@H]1CCCCO1 20684641 GACJGAIENZOOPJ-INIZCTEOSA-N 299.418 3.386 0 50 CGAA Clc1cccc(C2(c3nnc([C@@H]4CCOC4)o3)CC2)c1 299745827 SRXYSHATQGARAN-SNVBAGLBSA-N 290.750 3.307 0 50 CGAA O=C(C1CCC1)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 72477552 LOKZOAWFCSFSRR-AWEZNQCLSA-N 287.338 3.166 0 50 CGAA O=C(NCc1cscn1)N1CCCC[C@H]1c1ccco1 336390891 RVNDQILEBYVWMF-LBPRGKRZSA-N 291.376 3.173 0 50 CGAA C[C@H]1c2ccccc2CN1C(=O)c1n[nH]c2ccccc12 341028980 SVDNTEXTBOHQGX-NSHDSACASA-N 277.327 3.280 0 50 CGAA Cc1c(-c2nc([C@H]3CCOC3)no2)[nH]c2ccc(F)cc12 96150445 JIJSZVPPXGGTKU-VIFPVBQESA-N 287.294 3.169 0 50 CGAA Cc1nn(C)cc1CN1CCCC[C@H]1CCc1ccccn1 252493398 NBIWATMHAMNBDH-SFHVURJKSA-N 298.434 3.111 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)Cc1cccnc1 299799790 ZZWMACAINYIRIY-OQLLNIDSSA-N 272.392 3.433 0 50 CGAA CCCn1nc(CC(C)C)nc1[C@H]1CCN(C(C)C)C1 952872118 KEHMQEYWYHXEGM-AWEZNQCLSA-N 278.444 3.084 0 50 CGAA CN1c2ccccc2C(=O)N[C@@H]1c1cccc2[nH]ccc12 639405160 KVRAALZQBHYQNL-INIZCTEOSA-N 277.327 3.046 0 50 CGAA O=C(N1CCCCCC1)N1CCC([C@@H]2CCCCO2)CC1 641754572 MTBQYYPDEWZYEW-INIZCTEOSA-N 294.439 3.264 0 50 CGAA CC[C@H](NCc1ccc(Br)o1)[C@@H]1CCCO1 191486460 OSUQLHSUGOLRDF-QWRGUYRKSA-N 288.185 3.089 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N(C)[C@@H]1CCc2ccccc21 192848386 WPSKIBPHZJYLKB-QGZVFWFLSA-N 297.402 3.105 0 50 CGAA COCCC1(C)CN(C(=O)c2cccc(C3CC3)c2)C1 576956905 JEKFEXVDOUNWHB-UHFFFAOYSA-N 273.376 3.063 0 50 CGAA CCO[P@](C)(=O)CC[C@@H](C)NCCc1ccncc1C 583651236 JFBZDNNDPASLQZ-VLIAUNLRSA-N 298.367 3.245 0 50 CGAA Cc1cc(OC[C@@H](O)CN2CCCCC2)cc(C)c1Cl 445351 VYVWSDHIUJUMEQ-AWEZNQCLSA-N 297.826 3.182 0 50 CGAA CC1(C)C[C@@]1(CNc1nc(C(=O)O)co1)c1ccccc1 1506431714 WKAXTWUBEDEKJR-MRXNPFEDSA-N 286.331 3.153 0 50 CGAA O=C(O)/C=C/C(=O)Nc1ccc(/C=C/c2ccccc2)cc1 177289 HZHBSDVILMGKSF-GYIPPJPDSA-N 293.322 3.436 0 50 CGAA biogenic CC(=O)c1ccc(NC(=O)c2cc(C3CC3)on2)cc1 3908724 HDFSELUMDJGWPY-UHFFFAOYSA-N 270.288 3.007 0 50 CGAA CCOC(=O)c1c(-c2cc(C)ccc2OC)csc1N 12404923 XPAAVVPWAYMCCI-UHFFFAOYSA-N 291.372 3.491 0 50 CGAA CCC1(C)CCN(C[C@@H]2CCC(=O)N(C(C)C)C2)CC1 1775981298 CTKYMZADXCISDE-HNNXBMFYSA-N 280.456 3.146 0 50 CGAA C[C@@]12C[C@H]1CN(C(=O)Cc1csc(-c3ccccc3)n1)C2 1772813649 MDSRHDMUUGGLRB-GUYCJALGSA-N 298.411 3.221 0 50 CGAA CC(C)(C)c1ccc(OCC(N)=O)c(C(C)(C)C)c1 12137780 ZZTMQIZPCLOTLI-UHFFFAOYSA-N 263.381 3.146 0 50 CGAA CCCCN(CC)C(=O)/C=C/c1ccc(OC)cc1 2729978 WRVHHCWSDRKKAU-FMIVXFBMSA-N 261.365 3.357 0 50 CGAA CCc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1 398142 FJKAEAIWQJOGON-KBPBESRZSA-N 275.348 3.079 0 50 CGAA Cc1ccc([C@H]2CCCN2C(=O)Cc2c(C)n[nH]c2C)cc1 336519863 SBYJHDVNQCMRGF-QGZVFWFLSA-N 297.402 3.241 0 50 CGAA CC[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1OC)C(C)C 241124292 JGZUBSDOMGCGSY-ZNMIVQPWSA-N 275.392 3.350 0 50 CGAA CCc1c(NCc2cn[nH]c2)cnn1-c1ccccc1C 682952064 FBOXMBRNFJFEMO-UHFFFAOYSA-N 281.363 3.078 0 50 CGAA O=C(C[C@H](c1ccccc1)C(F)(F)F)Nc1cnoc1 590672420 XLWTWYFUZRAVKQ-LLVKDONJSA-N 284.237 3.349 0 50 CGAA CCC[C@H](C(=O)Nc1nnc2n1CCCC2)c1ccccc1 162799795 ZCUCEFJIIVDENV-AWEZNQCLSA-N 298.390 3.137 0 50 CGAA N#Cc1nccc(/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1 390835153 DZYDGAXQYYKUBE-HNQUOIGGSA-N 286.678 3.080 0 50 CGAA C[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 6314254 NLFAAPHDIKZICO-SNVBAGLBSA-N 297.326 3.004 0 50 CGAA c1cc2c(c(-c3cnn([C@@H]4CCCCO4)c3)c1)CCOC2 906179854 PUXQBRUYDKALNE-KRWDZBQOSA-N 284.359 3.322 0 50 CGAA Cc1ccc(CCCN2C[C@@]34CCC[C@]3(CN(C)C4)C2)cc1 1875281830 ZKTCULRZPZNVHV-PMACEKPBSA-N 298.474 3.345 0 50 CGAA CC(C)c1noc([C@H](C)Oc2ccc(Cl)nc2)n1 1875259326 IUNYQEBEJLBQAZ-QMMMGPOBSA-N 267.716 3.381 0 50 CGAA CC(=O)c1cnc2c(F)cc(F)c(Br)c2c1 1875308902 GVKAQAAPTVXLQZ-UHFFFAOYSA-N 286.075 3.478 0 50 CGAA O=C(NC1CCCC1)c1ccc(-n2cccc2)cc1 30056855 WMVUAJKAHPJITQ-UHFFFAOYSA-N 254.333 3.150 0 50 CGAA CCO[C@H](C)c1ccc(-c2cnc3cnccn23)cc1 2100540610 NGAMVTFPPMPUTH-GFCCVEGCSA-N 267.332 3.494 0 50 CGAA O=C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 20542 XZYZQTZEHRPSAV-UHFFFAOYSA-N 278.355 3.069 0 50 CGAA COc1ccc(NC(=S)NCc2ccccc2)cc1 53925 PZTRIGMEPIXZJE-UHFFFAOYSA-N 272.373 3.182 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 123555 OZBJBHMULRQFKG-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCC3 125807 FIOGNAWLFNIQIQ-UHFFFAOYSA-N 299.399 3.067 0 50 CGAA COC(=O)c1ccc(OC(=O)CCc2ccccc2)cc1 149063 INVVUJNJSSOEFF-UHFFFAOYSA-N 284.311 3.011 0 50 CGAA Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2)c1 183503 BJIPKHQHNGQZRO-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC 244560 UQCKZDZYCHDCIU-UHFFFAOYSA-N 295.342 3.139 0 50 CGAA COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1 252417 ITPCPUZQSFRMJO-QGZVFWFLSA-N 278.355 3.412 0 50 CGAA biogenic COc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1 274973 ASXWBELNOOEHKZ-UHFFFAOYSA-N 286.356 3.073 0 50 CGAA CC1(C)C(c2ccccc2)=N[C@@H](c2cccnc2)N1O 275547 ILDXDHGIXWBHLY-OAHLLOKOSA-N 267.332 3.053 0 50 CGAA C[C@H]1CCc2sc3ncnc(N4CCCC4)c3c2C1 306916 PNGKVYRSEAVJAO-JTQLQIEISA-N 273.405 3.416 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 362602 SEYRJIDJWCOIBS-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA OCc1nc2ccccc2n1Cc1cccc(Cl)c1 1926865 PRTMFRUBFGRTPX-UHFFFAOYSA-N 272.735 3.230 0 50 CGAA C[C@H]1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1 2872856 KDMQAYRVSQFFGZ-QMMMGPOBSA-N 273.710 3.490 0 50 CGAA COc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1 3307941 VWRMGOSPLDZQNZ-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CC(=O)Nc1ccc(CN2CCc3ccccc3C2)cc1 3684275 IOGLRBBARQVALG-UHFFFAOYSA-N 280.371 3.203 0 50 CGAA O=C(NCc1nc(-c2ccccc2)no1)Nc1ccccc1 6730241 NJJUPUDOHZYSNV-UHFFFAOYSA-N 294.314 3.058 0 50 CGAA CCCCNC(=O)c1ccc(C)c(Br)c1 10471942 LUEILROSRQYQNG-UHFFFAOYSA-N 270.170 3.287 0 50 CGAA COCCCN[C@H](C)Cc1cccc(C(F)(F)F)c1 23280784 SZNOCWIMVUDHPF-LLVKDONJSA-N 275.314 3.263 0 50 CGAA CC(C)Oc1cc(NC(=O)OC(C)(C)C)ccn1 307664840 ZNMXTTROPYVHMY-UHFFFAOYSA-N 252.314 3.216 0 50 CGAA Cc1nc(C)c(-c2cccc(CN3CCOCC3)c2)s1 67742102 AOLSOZVSRHTXNG-UHFFFAOYSA-N 288.416 3.259 0 50 CGAA CC(C)(C)c1cc(CN2CCC(c3ccncc3)CC2)n[nH]1 67846722 RXUOMMDQUCUNGN-UHFFFAOYSA-N 298.434 3.482 0 50 CGAA Cc1nc2ccccn2c1Cc1n[nH]c(-c2ccccc2)n1 67855509 XDUVPVPFTABUMG-UHFFFAOYSA-N 289.342 3.019 0 50 CGAA O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1 1427 ZPAKPRAICRBAOD-UHFFFAOYSA-N 254.285 3.401 0 50 CGAA biogenic,world CC1(C)[C@@H](N)CN1C(c1ccccc1)c1ccccc1 38679846 HAPPJJHFYIZSBO-INIZCTEOSA-N 266.388 3.198 0 50 CGAA CC(C)c1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1 6730705 NJPKCNGZOQEKMG-SWLSCSKDSA-N 261.365 3.107 0 50 CGAA CCOc1ccc(-c2ccccc2NC(=O)COC)cc1 71278502 CQOFKWLEYCQQNB-UHFFFAOYSA-N 285.343 3.337 0 50 CGAA Cc1cc(-c2ccc3oc(C4CC4)nc3c2)nc(N)n1 32513741 HHTBNBBFDAZQBB-UHFFFAOYSA-N 266.304 3.053 0 50 CGAA Cc1cccc2[nH]c([C@@H]3CCCN(c4cnccn4)C3)nc12 77323273 FLBNKZQNUBZRRN-CYBMUJFWSA-N 293.374 3.045 0 50 CGAA C[C@H](NCc1nccs1)c1nc(C2CCCC2)no1 173857695 BINYDVOEPOHXSN-VIFPVBQESA-N 278.381 3.035 0 50 CGAA CCc1ccc(C(=O)N[C@H](CC)c2cc(C)ccn2)[nH]1 220525153 VZEZCQSDPBIUAR-CYBMUJFWSA-N 271.364 3.162 0 50 CGAA COc1ccc2c(c1)OC[C@H](Cc1ncccc1F)C2 91254790 VXTRQDRMEDWOON-NSHDSACASA-N 273.307 3.023 0 50 CGAA c1cncc(C2CN(C[C@H]3CCOc4ccccc4C3)C2)c1 95523765 NEOSKGUQXMQHJT-HNNXBMFYSA-N 294.398 3.122 0 50 CGAA c1ccc(Cn2nc(C3CC3)nc2-c2ccccn2)cc1 91426810 TXIAJLBXZDICFE-UHFFFAOYSA-N 276.343 3.266 0 50 CGAA Cc1ccc(SCCCN(C)c2nnc(C)o2)cc1 95375820 WCJZLGWFUNNPAO-UHFFFAOYSA-N 277.393 3.305 0 50 CGAA Cc1cncc([C@H](C)NCc2ccc(OCC3CC3)nc2)c1 184333182 XLNMQMDIDKJEAT-AWEZNQCLSA-N 297.402 3.425 0 50 CGAA CC[C@@H](c1ccccn1)n1cnc2c(C)c(C)ccc2c1=O 584901472 XOIMABPFPLTGIM-INIZCTEOSA-N 293.370 3.408 0 50 CGAA OCCC1CCN(c2ncc(-c3ccccc3)s2)CC1 145947621 LQTHJGJWNQHHNC-UHFFFAOYSA-N 288.416 3.409 0 50 CGAA C=CC(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1 1336702661 RVOKHQPBXDORHR-ZDUSSCGKSA-N 282.343 3.024 0 50 CGAA COC(=O)c1cccc(NCCCc2ccc(C)nc2)c1 170600009 BCIPYUMIJFJFCM-UHFFFAOYSA-N 284.359 3.221 0 50 CGAA CCc1cc(Nc2ccc(C(F)F)cc2)n2ncnc2n1 1651471000 MUTIFSWRGXRPAK-UHFFFAOYSA-N 289.289 3.368 0 50 CGAA CCN(Cc1sc(C)nc1C)C[C@@H]1CCCCO1 1506400828 CJKLJCLPYNEQQV-ZDUSSCGKSA-N 268.426 3.151 0 50 CGAA O=C(CSC1CCCCC1)c1ccc(O)cc1O 5568249 YFTDNPRTTSPDBK-UHFFFAOYSA-N 266.362 3.346 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(C)o1 13328858 JHYHWJBNVCXEFD-SNVBAGLBSA-N 287.315 3.116 0 50 CGAA C[C@@H](OC[C@H]1CCCCO1)c1nc(-c2ccsc2)no1 109478896 BTXNPCSTIJYJQG-ZYHUDNBSSA-N 294.376 3.445 0 50 CGAA C[C@H]1CN(C(=O)c2c(Cl)cccc2Cl)CCCO1 266967285 ALZTZLUUTFCDFW-VIFPVBQESA-N 288.174 3.244 0 50 CGAA Cc1cc(C)cc(OCc2nnc(Cc3cc(C)on3)o2)c1 1117188357 HHOMGSMOOZLKDR-UHFFFAOYSA-N 299.330 3.153 0 50 CGAA CCCc1cccc(CN2CC3CC2(CCC(=O)O)C3)c1 1875289060 RCWBAIOOTZVRFA-UHFFFAOYSA-N 287.403 3.468 0 50 CGAA c1ccc(C[N@@]2C[C@H]2COc2ccc3ncccc3c2)cc1 1875379800 XBDYADURQISRLO-UWJYYQICSA-N 290.366 3.498 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCCCc2ccccc21 4788871 SHPABSKDSGXAQL-CABCVRRESA-N 299.370 3.023 0 50 CGAA Cc1cnc(Nc2cc3ccccc3cn2)nc1N(C)C 2100482869 DNAHHGQZPOIKAQ-UHFFFAOYSA-N 279.347 3.143 0 50 CGAA Cc1cc(-c2noc([C@H](O)C3CCCC3)n2)cc2nc[nH]c12 2325774357 QVSVLSAAJJJCFZ-CQSZACIVSA-N 298.346 3.145 0 50 CGAA CC[C@@H](C)c1ccc(NC(=O)N2CCOCC2)cc1 30250 MIKQUFDWYPJBFH-GFCCVEGCSA-N 262.353 3.064 0 50 CGAA COc1cc(SC)ccc1C(=O)Nc1cccnc1 39008 VKHKTZVWUHYIBE-UHFFFAOYSA-N 274.345 3.064 0 50 CGAA Cc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1 75759 CZFWQXGYDMCICE-UHFFFAOYSA-N 279.347 3.397 0 50 CGAA COc1ccccc1Cn1c([C@H](C)O)nc2ccccc21 210345 PDQDDMBMDUHXCX-LBPRGKRZSA-N 282.343 3.147 0 50 CGAA biogenic CC(C)(C)c1cc(C(=O)NCc2ccccc2)ccn1 347175 VABBBUJUGHBTCN-UHFFFAOYSA-N 268.360 3.309 0 50 CGAA CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 588463 FTVOUBSCXARJAK-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA O=C(Cc1c(F)cccc1Cl)n1nnc2ccccc21 1049061 JFPCDEAXILPONS-UHFFFAOYSA-N 289.697 3.107 0 50 CGAA O=C(Nc1ccccc1Cc1ccccc1)c1cnccn1 1056367 SOBSGVOIJOGRHL-UHFFFAOYSA-N 289.338 3.320 0 50 CGAA CCOc1ccc(-c2nc3ccccn3c2C=O)cc1 1527039 LDDHFWVCLWUROE-UHFFFAOYSA-N 266.300 3.213 0 50 CGAA C[C@@H](NC(=O)c1nc(-c2ccccc2)no1)c1ccccc1 6747072 QEQOYZCACFVJAC-GFCCVEGCSA-N 293.326 3.228 0 50 CGAA CCC(=O)Nc1ccc(-c2cccc(NC(C)=O)c2)c(C)n1 65372089 ABMPCKBEOHSEAG-UHFFFAOYSA-N 297.358 3.364 0 50 CGAA CC[C@H](c1ccccn1)N(C)C(=O)c1occc1C 67742377 OTQJFPUJGYACOR-CYBMUJFWSA-N 258.321 3.206 0 50 CGAA CC(C)CCC[C@@H]1CN(C(=O)C2CCCC2)CCO1 65489288 XNIMFTIMZSAXEG-OAHLLOKOSA-N 267.413 3.230 0 50 CGAA CC(=O)c1cccc(CN(C)[C@H](C)c2cccnc2)c1 65388140 FTJDHCLGLPTATG-CYBMUJFWSA-N 268.360 3.477 0 50 CGAA COc1cccc(OCCCCc2c(C)n[nH]c2C)c1 2497249 PZTUECFMWNBFTG-UHFFFAOYSA-N 274.364 3.437 0 50 CGAA CCCCNC(=O)c1ccc(Br)c(C)c1 38537069 CYPNXDNEUJCKRP-UHFFFAOYSA-N 270.170 3.287 0 50 CGAA in-vitro O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)nc1 6829065 XWOJXOIRDVFIMX-UHFFFAOYSA-N 295.169 3.361 0 50 CGAA Cc1ccc(S(=O)(=O)NC2CCC(C)CC2)c(C)c1 7213486 GOIPFUJKXHOYKO-UHFFFAOYSA-N 281.421 3.160 0 50 CGAA CC(C)c1nccc(CN(C)Cc2cnn(C(C)C)c2)n1 219642408 WDDAKLSAFRISPN-UHFFFAOYSA-N 287.411 3.009 0 50 CGAA O=C(c1c[nH]nc1C1CCCCC1)N1C[C@H]2CC=CC[C@H]2C1 71754755 XCCNXLKAXQWPLE-GASCZTMLSA-N 299.418 3.496 0 50 CGAA O[C@H](c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 71772210 GUVADVVPSJFACH-QZTJIDSGSA-N 267.372 3.242 0 50 CGAA Cc1nccc(N2C[C@H](c3ccccc3)C(C)(C)C2)n1 135579097 PNWOBDCNKYXPIZ-OAHLLOKOSA-N 267.376 3.415 0 50 CGAA Cc1nc2ccc(-c3ccnn3C)cc2c2c1C[C@H](C)O2 426503601 SZTOCFBCGGSOPB-JTQLQIEISA-N 279.343 3.267 0 50 CGAA CCC1(CNC(=O)[C@H](c2ccccc2C)N(C)C)CCC1 95505999 VCOSWSGYLLOYQU-INIZCTEOSA-N 288.435 3.294 0 50 CGAA Nc1ccccc1-c1nc(-c2cc3ccccc3[nH]2)n[nH]1 585152429 CSTPPKGTUYGRGX-UHFFFAOYSA-N 275.315 3.202 0 50 CGAA CCc1nccn1C[C@@H](C)NC1(c2ccccc2)CC1 584885348 WJQCIPUBURCWBA-CQSZACIVSA-N 269.392 3.113 0 50 CGAA Cc1cc(C(=O)Nc2ccccc2)c2c(C)noc2n1 14179766 SRWWBDQMXPWMRB-UHFFFAOYSA-N 267.288 3.092 0 50 CGAA COC(=O)c1ccc(C(F)(F)F)cc1Br 47202245 BKSKYELSIMPUNZ-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro CC(C)[C@H](Nc1nccs1)C(=O)NC1CCCCC1 1548453587 KROYPALSWSJGSG-LBPRGKRZSA-N 281.425 3.029 0 50 CGAA CC(C)n1ccc2c(C(=O)NCC3CC3)cccc21 888105570 SELVCEWMVGWZFK-UHFFFAOYSA-N 256.349 3.362 0 50 CGAA CCN(CC)[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F 169864243 ZBVPABKIRWOTNJ-UHFFFAOYSA-N 297.343 3.136 0 50 CGAA in-vitro COc1ccc(C)c2c1N(Cc1nnc(C3CC3)o1)CCC2 170007741 ILLVDYAJIPQOIG-UHFFFAOYSA-N 299.374 3.217 0 50 CGAA CC(C)CO[C@H]1C[C@@H](OC(=O)c2cccn2C)C1(C)C 170634846 LAVMLTXXVSXTBS-UONOGXRCSA-N 279.380 3.022 0 50 CGAA CN1C(=O)CC(C)(C)c2cccc(Br)c21 199623741 YXYICGAXRNWURI-UHFFFAOYSA-N 268.154 3.093 0 50 CGAA O=C(Cc1ccon1)N[C@H]1CCCc2sc(Cl)cc21 579270442 DVUJEMMUUUOYRP-JTQLQIEISA-N 296.779 3.126 0 50 CGAA CCS[C@@H]1CCCCN(C(=O)C2(C(F)F)CC2)C1 585089628 PDUDWBBLSZHZDP-SNVBAGLBSA-N 277.380 3.166 0 50 CGAA COc1cccc(CNc2cccc(F)c2)c1OC 280173 ANIRGRRLBYZFBI-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA CCCCN(C)CCC(=O)Nc1cccc(Cl)c1 2764931 APYZFXCTLGOFNE-UHFFFAOYSA-N 268.788 3.401 0 50 CGAA Cc1cc(C)c(NC(=O)OC(C)(C)C)c(C(=O)O)c1 2582934 ITWQZQYNZFDETR-UHFFFAOYSA-N 265.309 3.349 0 50 CGAA in-vitro CC(C)(C)OC(=O)COc1ccc(Cl)c(F)c1 122078001 RYERUPUYWSWNNB-UHFFFAOYSA-N 260.692 3.200 0 50 CGAA CCc1ccc(-c2ncncc2Br)cc1 15021319 TYXNSADRHQQYQW-UHFFFAOYSA-N 263.138 3.469 0 50 CGAA in-vitro CNCC[C@@H](c1ccc(Cl)cc1)c1ccccn1 5140937 UICFCNIVUDNZSW-AWEZNQCLSA-N 260.768 3.476 0 50 CGAA in-vitro CC[C@H](C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1 5931447 UFOSTDDSRVVMBH-LBPRGKRZSA-N 290.388 3.396 0 50 CGAA Cc1ccnc(NC(=O)c2cc(Br)cs2)c1 13326141 DBNWMAYSCJLYDN-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA Cc1ccc2c(c1)C(=S)N[C@H](c1ccccc1)N2 15781106 SKGPDKJDVWRLSK-CQSZACIVSA-N 254.358 3.384 0 50 CGAA C[C@@H]1C[C@@H]1c1ccc(CN2CCC[C@@H](CCC(=O)O)C2)o1 226455178 JUZSCBXZTMTSQW-IPYPFGDCSA-N 291.391 3.480 0 50 CGAA O=C(c1[nH]nc2c1CCCC2)N1CCC[C@H]1c1ccccc1 126952403 ZRROCTGSEDAHSM-INIZCTEOSA-N 295.386 3.266 0 50 CGAA O=C(N[C@H]1CCOC2(CCCCC2)C1)N1C[C@H]2CC[C@H]1C2 252477676 SVYHRTRPCUKMCX-KKUMJFAQSA-N 292.423 3.062 0 50 CGAA Cn1cncc1-c1noc([C@@H]2[C@@H](c3ccccc3)C2(C)C)n1 866980542 OWWKNCPZUIHGGE-KGLIPLIRSA-N 294.358 3.377 0 50 CGAA COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C1CCCC1 1875328372 OKZIQZXGVZVQSS-DLBZAZTESA-N 287.403 3.098 0 50 CGAA C=CC(=O)N[C@H](C)c1cnn(-c2ccc(Cl)cc2)c1C 1776000330 UBJCEABKSOKCSB-SNVBAGLBSA-N 289.766 3.197 0 50 CGAA Cc1ccc(C)c(NCn2nnc3ccccc32)c1 297119 ZKSPWMAGTDOLFZ-UHFFFAOYSA-N 252.321 3.118 0 50 CGAA c1ccc(-c2nnnn2-c2cccc3ccccc23)cc1 436783 PDLHVAUTQBJDCR-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA CO[C@@H]1CCC[C@@H](NCCOc2ccc(F)cc2)CC1 885915988 KGLAAPNORQKVQJ-HUUCEWRRSA-N 281.371 3.142 0 50 CGAA Cc1c(C(=O)O)sc2nc(-c3ccccc3)cn12 65079 PLPFFNBQLCHDKH-UHFFFAOYSA-N 258.302 3.069 0 50 CGAA COc1cc(C)nc(Nc2nc(C)c3cc(C)ccc3n2)n1 69444 LKVDIQJAPBAUMO-UHFFFAOYSA-N 295.346 3.097 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1C 98171 FEILYRHRHOPXCG-UHFFFAOYSA-N 269.300 3.284 0 50 CGAA O=C(O)c1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 398620 AJOVKBKMMVKVBZ-UHFFFAOYSA-N 293.681 3.430 0 50 CGAA Cc1ccc(C)c(NC(=O)Nc2ccccc2C(N)=O)c1 399304 SRQKMDSKAWRFER-UHFFFAOYSA-N 283.331 3.046 0 50 CGAA CCCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 444461 JVFVADISPRBKOX-UHFFFAOYSA-N 272.304 3.271 0 50 CGAA CCOc1ccc(C(=O)Nc2ccccc2F)cc1 438163 XNAPCTIDOZPNGL-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N1C[C@@H](C)C[C@@H](C)C1 473721 QVTVKEFYVDNCRZ-LZWOXQAQSA-N 275.392 3.349 0 50 CGAA Cc1ccc(OCC(=O)N2CCc3ccccc32)c(C)c1 577700 UVKRGIZXJKADQW-UHFFFAOYSA-N 281.355 3.272 0 50 CGAA Cc1n[nH]c2nc(C(F)(F)F)cc(C(F)(F)F)c12 1099740 QVNDCOOCCYLTCB-UHFFFAOYSA-N 269.148 3.304 0 50 CGAA COc1ccc(NC(=O)NC2CCCCC2)cc1OC 2640235 CAAHPLUGJRTJRJ-UHFFFAOYSA-N 278.352 3.158 0 50 CGAA CCCNC(=O)c1ccc(OCc2ccccc2)c(OC)c1 3017751 DODCDFPXHKCBLS-UHFFFAOYSA-N 299.370 3.414 0 50 CGAA NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 3897573 WKSRVROQMRDPMN-UHFFFAOYSA-N 285.387 3.019 0 50 CGAA CC(=O)c1ccc(NC(=O)COc2cccc(C)c2)cc1 3899053 FMNYPANVMTXYAO-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA C[C@@H](C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 3900114 PZOZCKFFWMPIMK-ORVZXPRGSA-N 261.409 3.256 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cccc(F)c1F 227224214 GJVNLPZVLUYNCS-BPNCWPANSA-N 295.329 3.183 0 50 CGAA COc1ccc([C@H]2CCCCCN2CCCC(=O)O)cc1 116345966 LFKQRRMWVKAZKY-MRXNPFEDSA-N 291.391 3.477 0 50 CGAA Fc1ccccc1[C@@H]1C=C(c2ccccc2)Nc2ncnn21 100708929 NDYINNARKGPGKT-INIZCTEOSA-N 292.317 3.473 0 50 CGAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CC[C@H](Cc2ccc(F)cc2)C1 248367452 UBOCINTZRJWGFB-SIXLDLHFSA-N 287.378 3.263 0 50 CGAA CCn1cc(NC(=O)c2ccc(C3CCC3)cc2)cn1 252478511 AOPHVCDVUSLVKP-UHFFFAOYSA-N 269.348 3.423 0 50 CGAA CCc1[nH]ccc1C(=O)N1CCN(C2CC2)c2ccccc21 354815927 JUENDDQELVVHPC-UHFFFAOYSA-N 295.386 3.206 0 50 CGAA CCOc1ccc(CN2CCC[C@H](n3cc(C)cn3)C2)cc1 155243807 LJKMJUVMZHOZQC-KRWDZBQOSA-N 299.418 3.427 0 50 CGAA Cc1coc(C)c1C(=O)NCc1coc(-c2ccccc2)n1 339896805 PAYUXHJFQUKAAT-UHFFFAOYSA-N 296.326 3.481 0 50 CGAA CC(C)c1ccc(CCC(=O)N2CC[C@H](N)C[C@@H]2C)cc1 236636704 SWOHKCLRTQOZRK-YOEHRIQHSA-N 288.435 3.081 0 50 CGAA OCCOc1ccccc1CN1CC[C@H]1c1ccccc1 215596429 WXSNHSGEVIHIGW-KRWDZBQOSA-N 283.371 3.005 0 50 CGAA CC[C@H](N[C@@H]1CCN2CCC[C@@H]2C1)c1ccc(OC)cc1 130175673 APUITFHRYSJQFN-NUJGCVRESA-N 288.435 3.363 0 50 CGAA CSCCNC(=O)[C@@]1(c2ccccc2)CC12CCCC2 426488031 OMUQYCCZVLKDEU-KRWDZBQOSA-N 289.444 3.368 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@H]1c1ccccc1 238850906 DJUSQZGPFGBSJS-UONOGXRCSA-N 277.364 3.120 0 50 CGAA CCNC(=O)c1ccnc(-c2cccc([C@H](C)OC)c2)c1 97475651 QIANWZATBSKOHS-LBPRGKRZSA-N 284.359 3.206 0 50 CGAA CO[C@H](C)c1cccc(-c2nccnc2N2CCCC2)c1 426380335 FXXDXRFVIMBBDR-CYBMUJFWSA-N 283.375 3.451 0 50 CGAA CCN(C)C(=O)c1ccc(C(F)(F)F)cc1Cl 180133271 QGLRMSHSCPHFEO-UHFFFAOYSA-N 265.662 3.451 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)CCc2csc(C)n2)c1 243914710 BJUSJYQEVWFHPN-ZDUSSCGKSA-N 289.448 3.260 0 50 CGAA Cn1c(C(=O)Nc2ccc3[nH]cnc3c2)cc2ccccc21 252489515 JSGPTIQKSSSIAA-UHFFFAOYSA-N 290.326 3.307 0 50 CGAA Cc1ccc([C@@H](C)CN[C@@H](c2nncn2C)C(C)C)cc1 628271865 UDTKFWKYAADXQW-GOEBONIOSA-N 286.423 3.214 0 50 CGAA O=C(Nc1cc(O)cc(F)c1)OCc1ccccc1 261493467 BTOWEOSVJWDFQB-UHFFFAOYSA-N 261.252 3.280 0 50 CGAA C[C@H](CC(C)(C)c1ccccc1)NC(=O)NCCF 281913054 VPJNQTPPZAVDOJ-GFCCVEGCSA-N 266.360 3.012 0 50 CGAA CC[C@@H](c1ccncc1)n1cnc2c(C)cc(C)cc2c1=O 584886625 TWUMOQZOZZXGCS-INIZCTEOSA-N 293.370 3.408 0 50 CGAA Cc1csc2nc(-c3coc(C4CC4)n3)nc(O)c12 630385121 MCCYFCSFQDDHTA-UHFFFAOYSA-N 273.317 3.238 0 50 CGAA O=C(O)c1csc(NC(=O)c2ccccc2Cl)c1 191351141 DMHYDRIQPJVVCI-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA CC[C@H](C)C(=O)N1CCC(c2cccc(OC)c2)CC1 194707247 YJQWLFKQVXVINA-ZDUSSCGKSA-N 275.392 3.447 0 50 CGAA Cn1cnc(-c2ccc(OC[C@@H]3CCCCO3)cc2)c1 585120598 XPYRQXKLOWCXAJ-HNNXBMFYSA-N 272.348 3.035 0 50 CGAA O=S(=O)(Cc1ccccc1)Oc1ccccc1Cl 2027101 KPTWNXSXVOKPPB-UHFFFAOYSA-N 282.748 3.249 0 50 CGAA CCN(CC)C[C@@H](O)COc1cc(C)ccc1C(C)C 448203 NUQFHLKIXBFAEF-OAHLLOKOSA-N 279.424 3.200 0 50 CGAA C[C@@H](CC(C)(C)c1ccccc1)NCc1c[nH]cn1 112343576 ZXAIAMNHGGFSLE-ZDUSSCGKSA-N 257.381 3.256 0 50 CGAA CCC1(NC(=O)c2cc(C)n(C(F)F)n2)CCCC1 452971652 HQCRCVZLKVNDFG-UHFFFAOYSA-N 271.311 3.039 0 50 CGAA O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1 13831791 OOUGLTULBSNHNF-UHFFFAOYSA-N 284.246 3.241 0 50 CGAA world COCCOc1ccc(NC(=O)Nc2ccccc2)cc1 14646239 NGVJVIDHPZBSLU-UHFFFAOYSA-N 286.331 3.356 0 50 CGAA Clc1cccc(-n2cc(Br)cn2)c1 15021070 NBPPIFVBFATSSA-UHFFFAOYSA-N 257.518 3.288 0 50 CGAA COC(=O)c1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1 16319467 WEQIOCPMRJNVOB-UHFFFAOYSA-N 299.326 3.417 0 50 CGAA CCC(CC)c1nc2c(cnn2Cc2cccnc2)[nH]1 19721040 FBWDQIUABMLYPR-UHFFFAOYSA-N 269.352 3.106 0 50 CGAA COc1ccc(-c2ccc(C(=O)O)cc2)cc1OC 2574078 FTCPJYOGXVNPQI-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro CCOC(=O)/C=C/c1ccc(Br)cc1 56692 YOOKYIPLSLPRTC-VMPITWQZSA-N 255.111 3.025 0 50 CGAA in-vitro CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1 8041619 LWLNRMORSVNVGG-CQSZACIVSA-N 285.343 3.491 0 50 CGAA c1ccc2c(c1)CCN([C@H]1CCCN(Cc3ccoc3)C1)C2 23374938 IIYSTUASJCMPNA-IBGZPJMESA-N 296.414 3.302 0 50 CGAA Cc1ccc(N(CC2CC2)C(=O)c2ccnc(O)c2)cc1 923675849 HHRBANQGSBJVOB-UHFFFAOYSA-N 282.343 3.152 0 50 CGAA c1ccc(-c2cccc(OC[C@@H]3C[N@]3C3CCC3)c2)nc1 1875380219 ITACQWLCHGPQPU-OXJNMPFZSA-N 280.371 3.364 0 50 CGAA CN1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 19537008 XFOBWBALQPDRKD-UHFFFAOYSA-N 266.388 3.101 0 50 CGAA CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1 1308539196 JEGWVSYZUQYWEO-UHFFFAOYSA-N 270.361 3.292 0 50 CGAA O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O 281888076 FOWCNZPWKHNPEW-RTXFEEFZSA-N 297.782 3.089 0 50 CGAA CC(=O)c1ccc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 104835437 BDVFGCNOKBEODR-IEZWGBDMSA-N 298.430 3.200 0 50 CGAA C[C@H](C(=O)NCc1ccco1)[C@@H](C)c1ccc(F)cc1 2325771713 IOBGROLUYDXXJM-NEPJUHHUSA-N 275.323 3.475 0 50 CGAA CCCc1ccc(OCC(=O)Nc2nccs2)cc1 31957 MLBOFMDZOFVGRB-UHFFFAOYSA-N 276.361 3.113 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)nc(C)n3C)cc1 103951 LGYQGHDUSQWGHR-UHFFFAOYSA-N 279.343 3.442 0 50 CGAA O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1 117671 XPHAPQDWSYYERN-UHFFFAOYSA-N 296.278 3.094 0 50 CGAA biogenic Cc1ccc(OCCn2cnc3ccccc32)cc1 249827 OSKLKIUKQAZKQC-UHFFFAOYSA-N 252.317 3.424 0 50 CGAA COc1ccc(Cl)cc1C(=O)N1C[C@@H](C)C[C@H](C)C1 285608 QUMLKJMHTWAWLD-QWRGUYRKSA-N 281.783 3.467 0 50 CGAA Cc1ccc(C)c(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)c1 1462636 RRXRGGDXVXFXRD-BBWFWOEESA-N 291.435 3.306 0 50 CGAA CCCCNC(=O)Nc1ccc(Br)cc1 2147067 HZVVVBAMBJDMHZ-UHFFFAOYSA-N 271.158 3.371 0 50 CGAA CC(C)=CCCc1nc(C)nn1-c1ccc2c(c1)OCO2 2356137552 PLIXHZXSXGWDRA-UHFFFAOYSA-N 285.347 3.203 0 50 CGAA COc1cc(-c2cnc3cccc(F)c3c2)c(=N)[nH]c1C 2356168579 JPWMTNVFRDWAFF-UHFFFAOYSA-N 283.306 3.165 0 50 CGAA C[C@@H]1CCCC[C@H]1NC(=O)c1cc2ccccc2oc1=O 4363048 BKDKXNATKWPCJX-BXUZGUMPSA-N 285.343 3.102 0 50 CGAA Cc1cccc(-c2noc(CNC(=O)c3cccs3)n2)c1 4502233 CDZYHCIFZAUJBQ-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA COc1ccccc1CNC(=O)CCc1ccc(C)cc1 10333248 SMGNEOURAYMZDI-UHFFFAOYSA-N 283.371 3.253 0 50 CGAA COCc1cc(NC(C)C)nc(-c2ccccc2)n1 1388933 PZTINGZPRMTCLV-UHFFFAOYSA-N 257.337 3.110 0 50 CGAA CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1 20381127 NDGITRSGTIVNLC-UHFFFAOYSA-N 270.284 3.015 0 50 CGAA NC[C@@H]1Cc2cc(F)cc(-c3cnc4ccccc4c3)c2O1 67678126 LWNMFLXZULQSHT-HNNXBMFYSA-N 294.329 3.303 0 50 CGAA O=C1C[C@@H](c2nc(-c3ccsc3)no2)C2(CCCC2)O1 20907400 BAEWFCBIDBBMIW-JTQLQIEISA-N 290.344 3.141 0 50 CGAA CC1(C)CC(C(=O)NCc2cc(-c3ccccc3)on2)C1 351830572 HBQCEJAIQPDKIU-UHFFFAOYSA-N 284.359 3.394 0 50 CGAA COC(=O)CCCCN1CC[C@H](c2ccccc2)[C@@H](C)C1 252536466 IQSOHEAANWUYKH-RDJZCZTQSA-N 289.419 3.455 0 50 CGAA CN1CCC(NCCc2ccc(Cl)cc2Cl)CC1 757056 AHISZTGILZDGCJ-UHFFFAOYSA-N 287.234 3.220 0 50 CGAA O=C(Nc1cccc2nc(C(F)(F)F)[nH]c12)C(F)(F)F 1235118 GUWJSRPUNNDJTF-UHFFFAOYSA-N 297.158 3.083 0 50 CGAA C[C@@H]1CCO[C@@H]1C(=O)Nc1cccc(-c2nccs2)c1 153803313 ORHSLUQGUZJXKD-MFKMUULPSA-N 288.372 3.174 0 50 CGAA Cc1cnccc1CC(=O)Nc1cccc2c1OC(C)(C)C2 242338923 ZDOGPLFQMBTSMX-UHFFFAOYSA-N 296.370 3.285 0 50 CGAA CCCc1nc(CN(CC)C[C@@H]2CCOC(C)(C)C2)no1 215279880 MGARAGIPERTIRW-CYBMUJFWSA-N 295.427 3.049 0 50 CGAA COc1ccc2ccccc2c1-c1nc2c(cnn2C)[nH]1 48194476 ZAFRDLNRQCBDAW-UHFFFAOYSA-N 278.315 3.125 0 50 CGAA Cc1cc(Cl)ccc1CNc1nnc([C@H]2CCCO2)o1 132986307 HGRHHBJYWILYGW-GFCCVEGCSA-N 293.754 3.495 0 50 CGAA CCc1nc2ncc(-c3c(OC)cccc3OC)cc2[nH]1 96153067 UVKATBQJDMNSHB-UHFFFAOYSA-N 283.331 3.205 0 50 CGAA CCc1csc(CNC(=O)[C@@H]2C(C)=C2c2ccccc2)n1 244633383 GCADLDSZGQLFLP-MRXNPFEDSA-N 298.411 3.425 0 50 CGAA COc1cccc2c1CC[C@H]2NC(=O)c1cccn1C1CC1 182403493 JZUOBHHNCXCADO-OAHLLOKOSA-N 296.370 3.249 0 50 CGAA Cn1c(S)nc2cc(OCc3ccccc3)ccc21 261508158 QBMBDMLMVNRFCH-UHFFFAOYSA-N 270.357 3.441 0 50 CGAA C[C@H](CN1CCCCC1)c1nc(-c2cccc(F)c2)n[nH]1 826621351 LDGNIQDETWRSQE-GFCCVEGCSA-N 288.370 3.200 0 50 CGAA COC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 71695 QIWMXWVSZMFODO-UHFFFAOYSA-N 279.299 3.160 0 50 CGAA CCS[C@H]1CCCC[C@H]1NCc1nc(C2CC2)no1 170085957 DZEJPCMLQKRJKT-NEPJUHHUSA-N 281.425 3.101 0 50 CGAA C[C@H](CCc1c[nH]c2ccccc12)N[C@@H]1CCCOC1 631582604 STWWMDVPPOERTM-UKRRQHHQSA-N 272.392 3.258 0 50 CGAA O=C(Nc1ccc2ncccc2c1)C1CCN(C2CC2)CC1 195356438 QJDOKRWKWUZYRO-UHFFFAOYSA-N 295.386 3.048 0 50 CGAA Cc1ccc([C@@H]2CN(C[C@H]3C[C@@H]4C[C@@H]4C3)C[C@H]2C(=O)O)cc1 1615552647 ORQVOHLHFDOZCT-SRVCANOKSA-N 299.414 3.141 0 50 CGAA Cc1cc(-c2ccc([C@H]3CNC(=O)C3)cc2)cs1 1875251471 NEADGSISXOSBJW-CYBMUJFWSA-N 257.358 3.327 0 50 CGAA CCN1CCC(Nc2cccc(SC)c2)CC1 3684424 VJWSGOVBGFCEEN-UHFFFAOYSA-N 250.411 3.305 0 50 CGAA CC(C)(C)C1CC(c2nc(-c3ccncn3)no2)C1 333892657 XMMJEOBKUMPPFD-UHFFFAOYSA-N 258.325 3.066 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1C 6700507 VGLYSYOTVXNWHI-UHFFFAOYSA-N 265.316 3.432 0 50 CGAA CCCOc1cc(C)c(C)cc1S(=O)(=O)N[C@H](C)CC 11614070 WMWFDCDVAQGFPS-CYBMUJFWSA-N 299.436 3.169 0 50 CGAA c1cnc2ccc(-c3nccn3CC3CCNCC3)cc2c1 1857690966 WYELBFUUYIFMFR-UHFFFAOYSA-N 292.386 3.098 0 50 CGAA CC[C@H](Cc1ccccc1)c1nc(-c2cocn2)no1 556004981 SVPLOAZWRSMWSR-GFCCVEGCSA-N 269.304 3.461 0 50 CGAA Cc1ccc([C@@H]2CCN(Cc3ncccc3O)C2)cc1 585084414 UPZAZPXAEZKTDB-OAHLLOKOSA-N 268.360 3.085 0 50 CGAA CC(C)(NCCC1COC1)c1ccc(Br)cc1 1875271946 SOLIGCYYRZXPNN-UHFFFAOYSA-N 298.224 3.310 0 50 CGAA CCc1noc(CC)c1CN(C=O)Cc1ccc(C)s1 1875325836 VDRKZWZCIVEXCH-UHFFFAOYSA-N 292.404 3.328 0 50 CGAA Cc1c(OC[C@H]2C[N@@]2CC2CC2)ccc2ncccc12 1875379938 ZZQZCCCQMHGUKZ-AUUYWEPGSA-N 268.360 3.016 0 50 CGAA C=CC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 1775997476 KPYQRECEMXIKBJ-UHFFFAOYSA-N 289.766 3.326 0 50 CGAA O=C(O)[C@@H]1CCCN1Cc1csc(C2CCCCC2)n1 262669586 RAEGYRHLGGSZLL-ZDUSSCGKSA-N 294.420 3.240 0 50 CGAA C[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@H](C)[N@]12 1857795340 XZLNFPPKSCCWQA-GOYGXENFSA-N 262.356 3.435 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C 262271 RYTKKLGQNUHBNL-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA CC(=O)N1[C@H](Nc2ccccc2)C[C@H](C)N1c1ccccc1 432659 DMRIPGIKQIUOPW-KSSFIOAISA-N 295.386 3.487 0 50 CGAA O=S(=O)(NC1CCCCCCC1)c1ccccc1 449843 OSNSFTACGYWGRU-UHFFFAOYSA-N 267.394 3.078 0 50 CGAA O=C(NCc1cccnc1)c1cccc(Cl)c1Cl 453025 HIVIRUUQLUMBIM-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA O=C1c2ccccc2C(=O)N1c1nc2ccccc2s1 1732099 LSXOUPJSDGCGMO-UHFFFAOYSA-N 280.308 3.097 0 50 CGAA O=C(c1ccc(Br)cc1)C(F)(F)F 2556969 IHGSAQHSAGRWNI-UHFFFAOYSA-N 253.017 3.194 0 50 CGAA in-vitro O=C(Nc1cnc(CC2CC2)nc1)c1coc2ccccc12 341833427 AWGNHLQFTMUBRP-UHFFFAOYSA-N 293.326 3.428 0 50 CGAA Cc1cccc(CSCC(=O)Nc2cc(C)on2)c1 4945045 WAZAWTXTUWRFGW-UHFFFAOYSA-N 276.361 3.163 0 50 CGAA Cc1cc(C(=O)Nc2ccc3ccccc3c2)no1 7653955 RDZJWMYUQSMJPX-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA CCOc1ccc(CNC(=O)c2cccc(C)c2)cc1 10448504 BVJNOAXCJUOGBE-UHFFFAOYSA-N 269.344 3.324 0 50 CGAA C[C@@H]1[C@H](O)CC[C@@]1(C(=O)Nc1ccccc1)c1ccccc1 22034302 BUEPBOCDTKDMQA-BJZITVGISA-N 295.382 3.354 0 50 CGAA COc1ccc(NC(=O)[C@@]2(C)C[C@H]3C=C[C@H]2C3)cc1 100584068 NGAZVMWJWWFBFH-MKBNYLNASA-N 257.333 3.236 0 50 CGAA COCc1ccc(C(=O)Nc2ccnn2[C@H](C)C(C)C)o1 55413494 GWWLDFRZNGLHMM-LLVKDONJSA-N 291.351 3.092 0 50 CGAA Cc1cc(Cl)c(OCCCCNCCO)c(Cl)c1 22065023 WHIPDGSXRBPDEU-UHFFFAOYSA-N 292.206 3.043 0 50 CGAA CC1(C)[C@H](CNC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)[C@H]1c1ccccc1 252476766 BAHCAROWEXUOTR-WRQOLXDDSA-N 299.414 3.110 0 50 CGAA O=C(O)C[C@@H](c1ccc(Br)cc1)n1cccc1 5764038 QGDWNJHWQJLCLN-LBPRGKRZSA-N 294.148 3.315 0 50 CGAA O=C(Nc1ccc(F)c(F)c1F)N1C[C@H]2CC[C@H]1C2 124259696 ZFVXYFKSOBOARI-YUMQZZPRSA-N 270.254 3.120 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1cccc(CCC(C)(C)O)c1 72475876 IXGPYJRBHUNKNL-CQSZACIVSA-N 289.419 3.405 0 50 CGAA c1ccc(SCCn2ccnc2-c2cccnc2)nc1 77488877 JXLWFZABSVXKCP-UHFFFAOYSA-N 282.372 3.132 0 50 CGAA Cc1noc(-c2ccnc(N3CCC[C@@H](C)CC3)c2)n1 77213663 CIMGWPJICPZLEE-LLVKDONJSA-N 272.352 3.066 0 50 CGAA Cc1ncsc1-c1nc(-c2ccccc2F)no1 328593911 YKIJYMFDIXTKRH-UHFFFAOYSA-N 261.281 3.308 0 50 CGAA C[C@H]1CN(CCNc2cccc3ccccc23)C[C@H](C)O1 71771274 SNMLJOYSKAGWBK-GJZGRUSLSA-N 284.403 3.361 0 50 CGAA O=C(N1C[C@H]2CCC[C@H]21)C1(C(F)(F)F)CCCC1 334910859 GOEYJNWZPJJRQN-NXEZZACHSA-N 261.287 3.120 0 50 CGAA CCn1cc([C@@H](C)NCc2cc(F)cc(F)c2)cn1 177718598 KULAALWYRSGPEZ-SNVBAGLBSA-N 265.307 3.032 0 50 CGAA Cn1ccc2ccc(NC(=O)N3C[C@H]4CCC[C@H]4C3)cc21 176479806 LWLIQBANESXYRY-OKILXGFUSA-N 283.375 3.442 0 50 CGAA CC[C@@H](NC(=O)NCC1(COC)CCC1)c1ccccc1 336943808 KBQDZFMFGNUBIY-OAHLLOKOSA-N 290.407 3.254 0 50 CGAA COCC1(C(=O)NC2(c3ccccc3Cl)CC2)CCC1 97632147 YAAQQIQGAIRNGF-UHFFFAOYSA-N 293.794 3.262 0 50 CGAA Cc1ccc(NC(=O)N[C@@H](C)c2nccs2)c(C)n1 96131627 WHBAKPHIFLADFE-JTQLQIEISA-N 276.365 3.038 0 50 CGAA COC(=O)c1c(Cl)cccc1OC(F)(F)F 380515374 RZBFGPSFPDVZSL-UHFFFAOYSA-N 254.591 3.025 0 50 CGAA C=CC(=O)Nc1cnn(-c2ccc(C)cc2)c1C(C)C 1335867716 XDZXTICFFDDWLA-UHFFFAOYSA-N 269.348 3.429 0 50 CGAA C[C@H](c1ccc(Cl)c(Cl)c1)N1CC[C@H](C(=O)O)C1 86789933 QSZMNIGHGSIAIU-SCZZXKLOSA-N 288.174 3.461 0 50 CGAA c1csc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)n1 275586789 PLQOBXJZJWBDGK-ZDUSSCGKSA-N 288.420 3.082 0 50 CGAA Brc1cncc(CN[C@]23CCCC[C@H]2C3)c1 631228383 YCKIXRCIHSUUSN-AAEUAGOBSA-N 281.197 3.266 0 50 CGAA CC(C)[C@H]1CN(C(=O)[C@@H](C)c2cnccn2)c2ccccc21 585129359 GYXSHPKXFQCAQB-DZGCQCFKSA-N 295.386 3.367 0 50 CGAA O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1CC2 642503968 MLLHMIVCNYSBJU-UHFFFAOYSA-N 296.374 3.090 0 50 CGAA CCn1ccnc1[C@@H](O)c1cccc2ccccc12 237757 HBCLMIMCRYZRCE-HNNXBMFYSA-N 252.317 3.138 0 50 CGAA Nc1ccc(Br)cc1C(=O)c1ccccc1 61508 LXJVUGANBDAASB-UHFFFAOYSA-N 276.133 3.262 0 50 CGAA in-vitro Fc1cc(Br)cc(Br)c1 389783 ASWYHZXKFSLNLN-UHFFFAOYSA-N 253.896 3.351 0 50 CGAA in-vitro CCCCOC(=O)CSc1nc2cc(OC)ccc2[nH]1 2901536 WRTBGYHAQNSADO-UHFFFAOYSA-N 294.376 3.007 0 50 CGAA Cc1ccc(CN2CCC[C@@]3(CCC[C@H]3O)C2)cc1C 1704336716 LJCPJUKGOCDAKF-MSOLQXFVSA-N 273.420 3.430 0 50 CGAA CC[C@H]1C[C@@H](O)CCN1Cc1ccc(C(F)(F)F)cc1 1772711966 IPYNGSYOZOPWHM-KBPBESRZSA-N 287.325 3.441 0 50 CGAA O=C(c1ccncc1Cl)N1CC[C@H]1c1cccs1 1857692725 QWUMGCMCJATKOT-NSHDSACASA-N 278.764 3.384 0 50 CGAA CCCN(CC1CC1)C(=O)c1cn(C2CCCCC2)nn1 12072761 DSUSZWBTSBIZKB-UHFFFAOYSA-N 290.411 3.046 0 50 CGAA Cc1cc(C)nc(/N=c2/ssnc2Cl)c1 13113750 AVDSFLMZEWGWOV-FMIVXFBMSA-N 257.771 3.102 0 50 CGAA CCC[C@@H](C)NC(=O)c1c(F)c(F)c(F)c(F)c1F 13329835 YECIFSFJFRETMT-RXMQYKEDSA-N 281.224 3.301 0 50 CGAA CCc1cn[nH]c1[C@@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 14992237 QNDBSHKPVMDBIA-HUUCEWRRSA-N 287.407 3.034 0 50 CGAA Cc1nn(C)cc1[C@H](C)NCc1ccc2c(c1)CC(C)(C)O2 237587569 IAPLBCUZDIJCNF-LBPRGKRZSA-N 299.418 3.293 0 50 CGAA CO[C@@H]1CCC[C@@H]1NCCCCCC(=O)OC(C)(C)C 903103466 IMVDQTFXGJAOSP-UONOGXRCSA-N 285.428 3.046 0 50 CGAA CCNc1ccc(CN=c2ccnc(C(C)(C)C)[nH]2)cc1 1875308758 VMGGLHKIQYRWAR-UHFFFAOYSA-N 284.407 3.240 0 50 CGAA CN(Cc1cnc2ccccc2c1)[C@H]1CCSC1 271046226 MCWBVKDZDOSSRK-AWEZNQCLSA-N 258.390 3.172 0 50 CGAA O=C(Nc1ccc2c[nH]nc2c1)[C@H]1CCC[C@@H](F)C1 335117211 PBWXCKNWGVSYFV-GXSJLCMTSA-N 261.300 3.030 0 50 CGAA O=C1c2ccccc2[C@@](O)(c2ccccc2)N1C1CCCC1 107047 IMNWCQBEONSIDY-IBGZPJMESA-N 293.366 3.278 0 50 CGAA CC(C)Oc1ccc(-c2cn(-c3cccnc3F)nn2)cc1 2325818259 WUKRZDRNHBIVGB-UHFFFAOYSA-N 298.321 3.256 0 50 CGAA CCc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1 49692 NLQUBOQBSLHSCT-UHFFFAOYSA-N 283.327 3.427 0 50 CGAA CC(=O)Nc1ncc(Cc2ccccc2Cl)s1 134108 AXGIZQCFEDSNLL-UHFFFAOYSA-N 266.753 3.346 0 50 CGAA COC(=O)c1cccc(-c2nc3cc(F)ccc3o2)c1 1857799596 NENHYXIMWZCSOT-UHFFFAOYSA-N 271.247 3.421 0 50 CGAA S=C(NCc1cccs1)NC1CCCCC1 315653 OHIBLLMOWFJKRX-UHFFFAOYSA-N 254.424 3.045 0 50 CGAA Cc1cc(=O)oc2cc(OC(=O)c3ccccc3F)ccc12 383623 PZKQUFNTPHREDP-UHFFFAOYSA-N 298.269 3.460 0 50 CGAA CCCC(=O)Nc1cccc(NC(=O)c2ccco2)c1 444470 HBIOCMGAKWAVMI-UHFFFAOYSA-N 272.304 3.271 0 50 CGAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cccnc1 460620 RCFGIJNWRVDOBP-NSHDSACASA-N 270.307 3.202 0 50 CGAA CC(C)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1 466760 HBALRPCWCFYQMY-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2F)c1 574377 KZBCGKSPBBJKAY-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CCSc1ccccc1C(=O)Nc1ccncc1 1117666 OTHIRBCJZCJYQX-UHFFFAOYSA-N 258.346 3.446 0 50 CGAA CCCc1nc(Cc2c(F)cccc2Cl)no1 6891266 SMKDLDLGVCRYIV-UHFFFAOYSA-N 254.692 3.405 0 50 CGAA CCc1ccccc1NC(=O)[C@H]1COc2ccccc2C1 8114730 HJRFVAFRXQXHJZ-OAHLLOKOSA-N 281.355 3.439 0 50 CGAA Cc1ccc(N[C@H](c2ccccc2)c2nc[nH]n2)cc1 343660293 IXEWBCVTJRGHNU-OAHLLOKOSA-N 264.332 3.315 0 50 CGAA Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cn1 229503164 PKJSWRASMJLLPF-CKEIUWERSA-N 272.392 3.335 0 50 CGAA CC1(C)C[C@H]1C(=O)NCc1csc(-c2ccccc2)n1 153942965 MEGPDYSLYMMMNE-ZDUSSCGKSA-N 286.400 3.472 0 50 CGAA O=C(O)[C@@H](NCc1ccccc1)c1c[nH]c2ccccc12 36047649 BJDDLDRDCPAFEJ-INIZCTEOSA-N 280.327 3.083 0 50 CGAA biogenic COc1cc(F)ccc1-c1nc(Cl)ncc1F 218428504 PVKIBEUAMIMTPX-UHFFFAOYSA-N 256.639 3.084 0 50 CGAA CCSc1ncc(CN(C)[C@@H](C)c2nccs2)cn1 216402380 OVZNRMNEKLLXBP-JTQLQIEISA-N 294.449 3.238 0 50 CGAA CN(CC[C@@H](O)c1ccccc1)C(=O)c1cccn1C1CC1 216068576 NRYHELLCXRLYTR-QGZVFWFLSA-N 298.386 3.019 0 50 CGAA C[C@H]1N(c2nccc3occc23)CCC12CCOCC2 335860220 RLMPNAWGSKDKDA-GFCCVEGCSA-N 272.348 3.223 0 50 CGAA O=C([C@@H]1CCC(F)(F)C1)N1CC(C2CCCCC2)C1 336170787 VDDUBVYGXMRRHE-GFCCVEGCSA-N 271.351 3.461 0 50 CGAA COc1cc(F)cc2sc(NC(=O)[C@H](C)C3CC3)nc12 178476898 GFGMJIGIEQVALP-SSDOTTSWSA-N 294.351 3.429 0 50 CGAA Nc1cccc(-c2ccc(C(=O)N3CCCCCC3)cc2)n1 426697559 PAFOMJSIEMFFDS-UHFFFAOYSA-N 295.386 3.347 0 50 CGAA CN(C)CCOC(=O)NC1(c2ccccc2)CCCCC1 96026978 MJTQGCVXSNQCKS-UHFFFAOYSA-N 290.407 3.134 0 50 CGAA COCc1cccc(CNc2cccc3c2OCC[C@H]3O)c1 184087798 OWFJULMEWAISCP-QGZVFWFLSA-N 299.370 3.261 0 50 CGAA C[C@H](NC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32)c1ccccc1 254872469 PJOPIJOXMNLNTF-WIYYGXSFSA-N 277.367 3.408 0 50 CGAA Cc1cccc(Cn2c[n+](Cc3cccc(Cl)c3)cn2)c1 252498809 RLXKIUIMXXNUMQ-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1cnccc1OC 184888937 PYVDSEOMLVQDRO-TZMCWYRMSA-N 292.379 3.014 0 50 CGAA Cc1c(CN[C@@H](C)CCc2c[nH]c3ccccc23)cnn1C 584899991 RNBUOVGTIQFNKU-ZDUSSCGKSA-N 296.418 3.321 0 50 CGAA C1CCC(N2CCC(CN[C@H]3CCCSC3)CC2)C1 584895396 BGFSQVSRUFQOAW-HNNXBMFYSA-N 282.497 3.126 0 50 CGAA Cc1cccc(N2CCC(N3CCc4nocc4C3)CC2)c1 670460787 MKEDASUHWIOUQK-UHFFFAOYSA-N 297.402 3.010 0 50 CGAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H]1CC[C@H]1O 1462630698 WDNIMCGQZRQHND-GDIGMMSISA-N 281.399 3.398 0 50 CGAA COc1cc2c(cc1CNc1ncc(C)c(C)n1)O[C@H](C)C2 301926172 YYGSBFLXRQSSRM-LLVKDONJSA-N 299.374 3.038 0 50 CGAA CCCC[S@@](=O)Cc1cc(Cl)cc2c1OCOC2 86966606 YFXOFNRTRKIQGZ-SFHVURJKSA-N 288.796 3.255 0 50 CGAA CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H]2CCSC2)C1(C)C 170621431 LJINKICUCMCUEP-UTUOFQBUSA-N 254.395 3.274 0 50 CGAA CC1CCN(C(=O)[C@H](C)N2CCC3(CCCCC3)C2)CC1 170639910 VHIYQCZCDHCSNA-INIZCTEOSA-N 292.467 3.290 0 50 CGAA CCc1cc2c(N3CCCOC[C@H]3C)nc(C)nc2s1 641451446 RXUGJKYKMLDANX-SNVBAGLBSA-N 291.420 3.177 0 50 CGAA C[C@@H]1CCC[C@H](CCN2CCCC[C@H]2[C@@H](C)O)C1 1615451001 IQAVUOOXSLHRKU-FPCVCCKLSA-N 253.430 3.438 0 50 CGAA Cc1nc2cc(-c3cccc(CCO)n3)ccc2s1 1875245806 SDIBABSCTWADJT-UHFFFAOYSA-N 270.357 3.202 0 50 CGAA Cc1cccc(CN[C@H]2CN(Cc3ccccc3)C[C@H]2C)n1 230165572 MFQLFQSPNIRQRK-BEFAXECRSA-N 295.430 3.000 0 50 CGAA C[C@H]1CN(C(=O)c2cc(Cl)ccc2Cl)C[C@@H](C)O1 12417925 YPAOVINVXCVORE-DTORHVGOSA-N 288.174 3.243 0 50 CGAA CCOc1c(Cl)cc(CNC[C@H]2CCCO2)cc1OC 5019239 CWZSXCAERZQJMO-GFCCVEGCSA-N 299.798 3.016 0 50 CGAA c1ccc2sc(SC3CCNCC3)nc2c1 5648936 GHGDREBDLZLBSJ-UHFFFAOYSA-N 250.392 3.140 0 50 CGAA CCCCOc1cc(C)c(C)cc1S(=O)(=O)NC(C)C 11614125 SCDPTNGUEHYMMX-UHFFFAOYSA-N 299.436 3.169 0 50 CGAA Cc1cc(C)c2c(=O)[nH]c(SCc3ccccc3)nc2n1 17779104 WZVOLRGGVHCJKA-UHFFFAOYSA-N 297.383 3.227 0 50 CGAA Cc1nc(N2C[C@@H](C)C[C@@H](C)C2)nc2c1C(=O)C[C@@H](C)C2 17831981 SBVDWOFDNDNJGU-SDDRHHMPSA-N 287.407 3.032 0 50 CGAA COc1nccnc1-c1cccc2nc(C)ccc12 19110690 GVMWSTOOXCZUII-UHFFFAOYSA-N 251.289 3.009 0 50 CGAA COc1ccccc1CNc1ccc(Br)cn1 19901293 HKGHNYOOQKHRKO-UHFFFAOYSA-N 293.164 3.465 0 50 CGAA CCCCNC(=O)c1cccc(-n2cc[nH]c2=S)c1 32628442 TXRMBHKFVIBDRB-UHFFFAOYSA-N 275.377 3.065 0 50 CGAA in-vitro C=CC(=O)N1CCCC[C@@H]1c1nc2ccccc2o1 848979199 JHZMGHQFOBAXBO-GFCCVEGCSA-N 256.305 3.067 0 50 CGAA CC[C@H](NC[C@@H](O)c1cc(C)cc(C)c1)[C@@H]1CCCOC1 872067908 CCWAHDQGYOFMGN-BPQIPLTHSA-N 291.435 3.132 0 50 CGAA CCCc1nccn1Cc1cnc(O)c2ccccc12 952994645 SIPZWCRPIYEPJO-UHFFFAOYSA-N 267.332 3.138 0 50 CGAA CC(C)(C)[C@@H]1CN(Cc2cc(O)nc(O)n2)c2ccccc21 1875265071 DEPDCHQDQDSABI-CYBMUJFWSA-N 299.374 3.038 0 50 CGAA CN(C(=O)c1csc2c1CCCC2)C1[C@H]2CCC[C@H]12 1875295326 GOWHICOPTWZHOR-RYUDHWBXSA-N 275.417 3.497 0 50 CGAA c1cc(Oc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)ccn1 1875381401 TWHKMIWHDFNKMJ-YWZLYKJASA-N 296.370 3.347 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC2CCC1CC2 1319759183 YOZFDSSBXRXVOG-UHFFFAOYSA-N 265.744 3.141 0 50 CGAA CC[C@@H](NC1CCN(CC)CC1)c1ccccc1F 163461518 AVAOFRGKGNAAEW-MRXNPFEDSA-N 264.388 3.351 0 50 CGAA CCCc1cnc(C)nc1-c1cccc(CC(=O)O)c1 2100545491 SDOUJABEDDKGSI-UHFFFAOYSA-N 270.332 3.032 0 50 CGAA CCC[C@@H](C)C(=O)Nc1cc(OC)ccc1OC 30881 RGSNIZJIRNQNCT-SNVBAGLBSA-N 251.326 3.079 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1 102710 XFPYCMXNXPPZRV-UHFFFAOYSA-N 269.300 3.116 0 50 CGAA CC(=O)Nc1ccc(Br)cc1OC(F)(F)F 128894 SHHWWZMWTUTJPY-UHFFFAOYSA-N 298.058 3.306 0 50 CGAA CCOc1ccc(-c2csc(N)c2C(=O)OC)cc1 149753 OEDVTWVEOVWCLI-UHFFFAOYSA-N 277.345 3.183 0 50 CGAA CC(=O)c1ccc(N2CCN([C@H]3CC[C@H](C)C3)CC2)cc1 216044 NTYODQYQJPKUBJ-KSSFIOAISA-N 286.419 3.200 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1 303876 XMSPGNONDAMRQB-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA COc1ccc(NC(=O)Nc2ccccc2C(=O)O)cc1 397419 ZFHPJWWTGIZRLR-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1 466691 WZTPUECSCDCEOW-UHFFFAOYSA-N 299.808 3.231 0 50 CGAA N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 2508009 QUOLUWPVABJBKU-SFHVURJKSA-N 290.366 3.348 0 50 CGAA biogenic,in-vitro CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H](C)[C@H]1C 3683742 RJBPGPJRMXKQEX-JKIFEVAISA-N 275.392 3.195 0 50 CGAA C[C@H]([C@H](O)c1ccc2c(c1)CCCC2)N1CCCCC1 3684567 RUELEOXXLSELNB-KDOFPFPSSA-N 273.420 3.473 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1F 7971607 GSQXVFNRZMHYNZ-UHFFFAOYSA-N 287.290 3.158 0 50 CGAA CCN(CC)Cc1cnc(NC(=O)c2ccccc2)s1 8048355 MXUZQZIUZIDLHL-UHFFFAOYSA-N 289.404 3.237 0 50 CGAA CC(C)Oc1ccccc1C(=O)Nc1nccs1 8722967 PWUPQMDAHAQOKU-UHFFFAOYSA-N 262.334 3.183 0 50 CGAA CC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCC[C@H]31 55439766 GQGLLSNQXNYARP-QGZVFWFLSA-N 282.387 3.232 0 50 CGAA biogenic O=C1C[C@H](Cc2ccccc2)C(=O)N1c1ccc(Cl)cc1 100840706 UHKWRMAQUQGVHY-ZDUSSCGKSA-N 299.757 3.462 0 50 CGAA COc1ccc2c(c1)[C@H](CCNCc1cccnc1)C=N2 100027750 HBQUIMNQAXGEJN-CQSZACIVSA-N 281.359 3.070 0 50 CGAA CC(C)(C)c1ncc2c(n1)CN(c1nccc3occc13)C2 67673215 TUSPKTPYFPWION-UHFFFAOYSA-N 294.358 3.436 0 50 CGAA Cc1nc2cc(-c3cccc(F)c3)nn2c(O)c1Cl 22171324 FQSUGFBMGFJPKR-UHFFFAOYSA-N 277.686 3.203 0 50 CGAA C[C@H]1CCCN(C(=O)CN2CCC[C@H]2C2CCCCC2)C1 252452285 ARAWMLKFYKMVAO-RDJZCZTQSA-N 292.467 3.290 0 50 CGAA c1ccc(CN2CCC[C@@H](c3ccccn3)C2)cc1 38351765 RNZXCSZUVOWBTC-MRXNPFEDSA-N 252.361 3.461 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)cc1 4111909 UJAGMSMITAZBSP-INIZCTEOSA-N 298.317 3.266 0 50 CGAA CC(C)[C@@H]1C[C@H](CC(=O)N2C[C@H](C)CC[C@@H]2C)CCO1 359067577 KWCPHBCXIBQILS-QXSJWSMHSA-N 281.440 3.475 0 50 CGAA CC(C)[C@H](c1ccccc1)c1nc(C2(N)CCC2)no1 261949752 NTZRDYXYKJJFJS-CYBMUJFWSA-N 271.364 3.195 0 50 CGAA Cc1nc(N2CCC(c3ncc[nH]3)CC2)c2ccsc2n1 72463779 HEONNAQFJMOQLJ-UHFFFAOYSA-N 299.403 3.107 0 50 CGAA C[C@H]1CCO[C@H]1c1nc(CCCc2ccccc2)no1 128743584 YTVJJXDGHOMBPO-SWLSCSKDSA-N 272.348 3.342 0 50 CGAA Fc1cccc2nc(N3CC4(CCCOC4)C3)sc12 336185069 BPHQNPHWDJUHEH-UHFFFAOYSA-N 278.352 3.052 0 50 CGAA CCn1cc(NC(=O)Cc2cccc(C(C)C)c2)ccc1=O 457468565 ULUNQTAAPLJHDP-UHFFFAOYSA-N 298.386 3.173 0 50 CGAA CC(=O)c1cccc(Nc2nc(N)c3ccccc3n2)c1 41146337 RBAQVCYPJUALPQ-UHFFFAOYSA-N 278.315 3.158 0 50 CGAA COCC[C@H]1CCCCN1C(=O)c1cc(C)ccc1OC 223570600 UIPWUHAPNTWOHF-CQSZACIVSA-N 291.391 3.035 0 50 CGAA CN(CCCSc1ccccc1)C(=O)C[C@@H]1CCOC1 426503323 OXAXQOGRLJWBKD-AWEZNQCLSA-N 293.432 3.054 0 50 CGAA COc1ccnc(-c2ccc(F)c3cccnc23)c1 426518696 FAHYCWZNAUXMEF-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA COCC[C@H]1CCCCN1Cc1nc2ccc(C)cc2[nH]1 244899463 ZKINPJRVIPRYOZ-CQSZACIVSA-N 287.407 3.262 0 50 CGAA CC(C)c1nccc(C(=O)N[C@H](c2ccccn2)C(C)C)n1 299756618 FWRKDXAEPGIJEM-HNNXBMFYSA-N 298.390 3.122 0 50 CGAA Cc1cc(C)n(C[C@@H](C)NCCc2cccc(Cl)c2)n1 952964317 NPNMNZFWOMHRLU-CYBMUJFWSA-N 291.826 3.374 0 50 CGAA CC(C)COc1ccccc1CN[C@H](C)c1ccnn1C 192712955 QJQSLLHWQYDORT-CQSZACIVSA-N 287.407 3.306 0 50 CGAA O[C@@H](c1ccccc1)C1CCN(CC2(Cl)CC2)CC1 1615587087 BGIPNUCRZBTRKA-HNNXBMFYSA-N 279.811 3.203 0 50 CGAA CCOc1ccc(/C=C/C(=O)Nc2nccs2)cc1 191092 ANHRSXCHGXZVHX-VMPITWQZSA-N 274.345 3.194 0 50 CGAA CC(C)c1nnc(CN(C)Cc2ccc3ncccc3c2)o1 1529151986 IGZMNKNVQYVHOT-UHFFFAOYSA-N 296.374 3.373 0 50 CGAA COCCCN(C)C[C@@]1(c2ccccc2)CC1(C)C 1529195257 HKISUNIPFBUVRC-QGZVFWFLSA-N 261.409 3.323 0 50 CGAA Cc1cc(-c2ccc(C(=O)NC3CC3)s2)c(F)cc1O 1857699928 DRBRUFVZDKXPSG-UHFFFAOYSA-N 291.347 3.460 0 50 CGAA COc1ccc(C=O)c(OCc2ccccc2)c1OC 335302 ZUUJULIDSZNGIO-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA O=C(/C=C/c1ccc(Cl)cc1)NCc1ccccn1 460039 CDDBEBXDLHWTRR-RMKNXTFCSA-N 272.735 3.065 0 50 CGAA Cc1ccc2c(-c3cc(-n4cccn4)ncn3)cccc2n1 19632990 CLQHFXBHXABPFS-UHFFFAOYSA-N 287.326 3.186 0 50 CGAA O=C(O)c1cc(-c2cccs2)n(-c2ccccc2)n1 6658379 GVUATZWSTXLFCR-UHFFFAOYSA-N 270.313 3.299 0 50 CGAA in-vitro Cc1ccc2ncnc(NC3C[C@H](C)O[C@@H](C)C3)c2c1 301953623 JXWYUALUYCWHPI-RYUDHWBXSA-N 271.364 3.306 0 50 CGAA CCCn1cc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cn1 328642720 YLGATDWZQBZHSG-QZTJIDSGSA-N 299.418 3.161 0 50 CGAA CC(C)(C)c1noc([C@H](c2ccccc2)n2cccn2)n1 585133720 RXGHVMLGYTUPEM-ZDUSSCGKSA-N 282.347 3.201 0 50 CGAA CCN1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704307931 AHXJPZWDLVVBFG-IBGZPJMESA-N 293.414 3.443 0 50 CGAA CC1(C)[C@H](C(=O)N[C@@H]2C[C@@]23CC3(F)F)[C@H]1c1ccccc1 1875404633 PIOYIPBICZLGCM-NFFDBFGFSA-N 291.341 3.340 0 50 CGAA Cc1cccnc1CNC(=O)NC[C@H]1CCC=CCCC1 892830463 DOSRMHNMPSBBPI-HNNXBMFYSA-N 287.407 3.326 0 50 CGAA O=C(c1cc2ccccc2[nH]1)N1CCc2sccc2C1 12215003 HPXKDRAIWLVEBL-UHFFFAOYSA-N 282.368 3.428 0 50 CGAA Brc1ccc(-c2csc3ncnn23)cc1 337015 UMQAFUFZUDHDSG-UHFFFAOYSA-N 280.150 3.220 0 50 CGAA c1cc(-c2cncc3ccccc23)cc(-n2ccnn2)c1 2325776870 HJZAWXIVIFPLED-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA Cc1ccc(CN(C)C2=NC[C@H](c3ccccc3)N2)cc1C 2325864403 NNEWIUNIXGVTGO-GOSISDBHSA-N 293.414 3.436 0 50 CGAA C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O 57638 ZLSWBLPERHFHIS-SCSAIBSYSA-N 269.511 3.499 0 50 CGAA in-vitro CC1=NN(C(=O)OC(C)(C)C)[C@](O)(c2ccc(C)cc2)C1 237490 XZXKFSJGLQYDGY-MRXNPFEDSA-N 290.363 3.157 0 50 CGAA Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1N 285270 PPXNKOLVUVKTRJ-UHFFFAOYSA-N 261.708 3.450 0 50 CGAA Cc1c(O)cc(Br)cc1Br 399933 VROUTHJWEHEEAY-UHFFFAOYSA-N 265.932 3.226 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccccc1NC(C)=O 467050 REGSXYUBPGVNRR-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA Cc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1C 2988018 SPGPVLRXUUINSE-UHFFFAOYSA-N 288.391 3.081 0 50 CGAA CCOP(=O)(OCC)[C@H](c1ccccc1)N(C)C(C)=O 3002616 XBYUVIUHQTYXCQ-CQSZACIVSA-N 299.307 3.430 0 50 CGAA O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)OCCO2 4750579 RUEBEWKTMOCKLS-UHFFFAOYSA-N 295.338 3.199 0 50 CGAA O=C(NCCOc1ccccc1F)c1ccc(Cl)cc1 4841118 SPEYCDKQPKMFOA-UHFFFAOYSA-N 293.725 3.288 0 50 CGAA COc1cccc(NC(=O)Nc2ccc(C)cn2)c1 6714028 LTSIMXMSVVZLQF-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA CCn1c(S[C@@H]2CCO[C@@H](C)C2)nnc1-c1ccco1 421813977 IBVVKJDDPQSGEQ-WDEREUQCSA-N 293.392 3.218 0 50 CGAA CN1CCN(Cc2ccc(-c3ccccc3Cl)o2)CC1 22586542 YXLJZZJZACXLNV-UHFFFAOYSA-N 290.794 3.347 0 50 CGAA Cc1occc1C(=O)N(C)Cc1csc(C(C)C)n1 67433885 ZUCCOXSLFISCJS-UHFFFAOYSA-N 278.377 3.440 0 50 CGAA NC(=O)c1ccccc1NCc1ccccc1C(F)(F)F 142537266 MWEFLMOERSWOKS-UHFFFAOYSA-N 294.276 3.416 0 50 CGAA CCCOCC(=O)Nc1c(C(C)=O)oc2ccccc12 154075646 ROGUEBBEWWDRJX-UHFFFAOYSA-N 275.304 3.001 0 50 CGAA CC(C)c1cc(C(=O)NCc2cccc3c2CCCN3)no1 423636472 BHNOYBABHBQPPF-UHFFFAOYSA-N 299.374 3.086 0 50 CGAA CN1CCO[C@H](c2ccccc2)c2ccccc2C1 120186 RGPDEAGGEXEMMM-QGZVFWFLSA-N 253.345 3.238 0 50 CGAA biogenic,world CC(=O)Nc1ccccc1NC(=O)c1ccc(F)cc1 446415 IFSQLQYYPGHNQC-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA COc1ccc(/C=C/C(=O)O)cc1OCc1ccccc1 2556269 FQCWLBGBAQCDJF-CSKARUKUSA-N 284.311 3.372 0 50 CGAA O=C(NCCc1ccc(Cl)s1)[C@@H]1C[C@H]2C=C[C@H]1C2 121880656 GFOYDCTUKIAMIB-JBLDHEPKSA-N 281.808 3.272 0 50 CGAA C[C@H]1[C@@]2(c3ccccc3)CC=CC[C@H]2[C@@H](C)S1(=O)=O 71786051 KETJKXNNUFPDLU-BFJAYTPKSA-N 276.401 3.096 0 50 CGAA COc1ccc(F)c(CN2CCO[C@@H]3CCCC[C@H]32)c1F 215282817 LDOQUZDNFXYWIC-ZIAGYGMSSA-N 297.345 3.117 0 50 CGAA CC[C@@]1(c2ccccc2)NC(=O)N(c2ccc(F)cc2)C1=O 336632152 PVFGUBXGCNLHPF-KRWDZBQOSA-N 298.317 3.187 0 50 CGAA CCSCCC(=O)N[C@H](C)c1nc(C)sc1C 223302662 VRHBURMPIZEOOL-MRVPVSSYSA-N 272.439 3.080 0 50 CGAA CSCCN(C)C(=O)Nc1ccc(C)cc1Cl 97759486 YJBBCSPROWNPFX-UHFFFAOYSA-N 272.801 3.475 0 50 CGAA CN1CCCC[C@@H]1C(=O)N(C/C=C/c1ccccc1)C1CC1 97773105 OMQHEEQZFGCJFO-RUJXFNLJSA-N 298.430 3.175 0 50 CGAA Cc1cccc(C)c1OC[C@@H](C)Nc1nnc(C2CC2)o1 91625882 YCGTZDODHOQPGC-GFCCVEGCSA-N 287.363 3.443 0 50 CGAA COc1cccc2c1OC[C@H](Cc1ccc(C)cn1)C2 95527380 WUSMZFXIWHNMRD-ZDUSSCGKSA-N 269.344 3.192 0 50 CGAA OCCCCN1CCC(c2ccccc2Cl)CC1 96026587 XRUWUNRPTDAEED-UHFFFAOYSA-N 267.800 3.292 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@H](O)CN1CCCCC1)C2 239807997 KEELYYKHJSSOCT-DFGXFYAUSA-N 295.467 3.065 0 50 CGAA biogenic CCn1c(C)cc(C(=O)N[C@H](C)c2cccc(C)n2)c1C 534656726 PSTBFYKZQAASIH-CYBMUJFWSA-N 285.391 3.319 0 50 CGAA CC(C)C[C@@H](CO)N(C)C(=O)c1cccn1C1CCCC1 184569610 YDABSYWZRIIWGH-HNNXBMFYSA-N 292.423 3.082 0 50 CGAA CC(C)NCCOCCOc1cccc(Cl)c1Cl 2981189 KLPXCIDIGFSGAT-UHFFFAOYSA-N 292.206 3.387 0 50 CGAA Fc1ccc([C@@H]2CCN2CCc2ccccn2)cc1 244735075 NSSSYJAJARIFBC-INIZCTEOSA-N 256.324 3.210 0 50 CGAA Cc1ncc(CN[C@@H](CC(C)(C)C)c2cccnc2)cn1 952969373 DYSQEWXYTVAVNB-INIZCTEOSA-N 284.407 3.447 0 50 CGAA C[C@H](Sc1ncccc1Br)c1cnccn1 186148456 BNUBGNKGZPVUFF-QMMMGPOBSA-N 296.193 3.487 0 50 CGAA CC(C)N(CC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)C1CCC1 170637220 WAIXOCPFCUJNSN-FMKPAKJESA-N 280.456 3.190 0 50 CGAA Cc1cc(C)nc(NCc2ccc3c(c2)CCCO3)n1 1704313858 LHRCXFGHEOJKSZ-UHFFFAOYSA-N 269.348 3.031 0 50 CGAA CCc1nn(C)c(NC(=O)c2cc(F)cc(Cl)c2)c1C 1529162109 VYGYGNHQQMPZSN-UHFFFAOYSA-N 295.745 3.336 0 50 CGAA Cc1ccsc1CNCc1ccc2c(c1)OCO2 5019760 PHSHHUIIIZQHAG-UHFFFAOYSA-N 261.346 3.075 0 50 CGAA CN(C)c1ncccc1CNCc1ccc(F)cc1Cl 11934350 UMYLSHQTZXQYIY-UHFFFAOYSA-N 293.773 3.230 0 50 CGAA CC[C@H](C)NC[C@H](O)COc1ccccc1-c1ccccc1 12420154 QHXYVRKJNRBOAZ-RDJZCZTQSA-N 299.414 3.481 0 50 CGAA COc1ccccc1-c1noc(-c2ncccc2C)n1 19111129 LDBBRBZIJRAUOZ-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)c(C)c1C 19943716 OJGKLWRMMIEPQP-NSHDSACASA-N 281.421 3.032 0 50 CGAA Nc1cc(C(F)(F)F)c(Br)cc1F 2541329 UYVDMCXPDGRLEC-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA in-vitro CC1(C)C[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1 157189782 RNDGMNBLPHETHG-ZDUSSCGKSA-N 267.332 3.128 0 50 CGAA Cc1ccsc1-c1noc([C@@H]2CCCCN2C)n1 952876244 IFJFWHVMDRGLON-JTQLQIEISA-N 263.366 3.263 0 50 CGAA Cc1nc(N[C@H](C)Cc2cccnc2)cc(C(C)C)n1 65527680 XHZCYJAVOWYMMU-GFCCVEGCSA-N 270.380 3.347 0 50 CGAA CC/C=C(\F)c1nc(-c2cnn3c(C)cc(C)nc23)no1 888098033 YAYUEWOFRCSEDA-WZUFQYTHSA-N 287.298 3.117 0 50 CGAA O=S(=O)(Nc1nc2ccccc2s1)c1cccs1 248696 SMXHVQAMCHVKBE-UHFFFAOYSA-N 296.398 3.159 0 50 CGAA O=C(CCCc1ccccc1)NCc1ccc2c(c1)OCO2 339819 GEQMEJLRHPYTTC-UHFFFAOYSA-N 297.354 3.054 0 50 CGAA biogenic CCOC(=O)c1cccc(NC(=O)c2ccccc2F)c1 363365 OAUJJEHNFUCBJK-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA Cc1cc(NC(=O)COc2ccc(C(C)C)cc2)no1 1075121 XYJIHUJKGITWCS-UHFFFAOYSA-N 274.320 3.124 0 50 CGAA CCNC(=O)c1cccc(Oc2ncnc3ccsc23)c1 341851241 GNTHMGBMQWDIQJ-UHFFFAOYSA-N 299.355 3.233 0 50 CGAA Cc1ccc(OCCn2c(CO)nc3ccccc32)c(C)c1 1926851 JIWSBOJCPOPFCL-UHFFFAOYSA-N 296.370 3.224 0 50 CGAA Cc1cccc(OCCCn2c(CO)nc3ccccc32)c1 2713339 SRPNQXIGQJWRRX-UHFFFAOYSA-N 296.370 3.306 0 50 CGAA CCn1ncc(-c2ccc(OC)c3ncccc23)c1C 2356164727 DVQJIWVYMHHFBH-UHFFFAOYSA-N 267.332 3.435 0 50 CGAA Cc1ccc(Cl)c(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)c1 2356169952 NUJOJIKUFJGCTO-UHFFFAOYSA-N 274.711 3.106 0 50 CGAA CCN(CC)c1ccc2c(Cl)cc(=O)oc2c1 2885421 RNVTULXTDSCADN-UHFFFAOYSA-N 251.713 3.293 0 50 CGAA COC(=O)Cc1ccc2c3ccccc3n(C)c2c1 2999755 NLTJDZSEIUNBBV-UHFFFAOYSA-N 253.301 3.047 0 50 CGAA COc1c(C)cccc1C(=O)Nc1ccc(NC(C)=O)cc1 3094692 WCUOMNGLEFRUID-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA COc1ccc(C(=O)c2oc3ccccc3c2N)cc1OC 3357671 MTSIFOMCTCZFPC-UHFFFAOYSA-N 297.310 3.263 0 50 CGAA biogenic O[C@]12CCCC[C@@H]1[C@@H](c1cccc(Cl)c1)NCC2 4612909 XYHROWNMYDANFB-KFWWJZLASA-N 265.784 3.296 0 50 CGAA CCn1ccc(C(=O)Nc2cccc(Cl)c2Cl)n1 6731033 XUAIBYMFVJGOQQ-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA O=Cc1ccc(Oc2ccc(Br)cn2)cc1 114139362 ZLYYKYLUUDIFNI-UHFFFAOYSA-N 278.105 3.449 0 50 CGAA Cc1nc(CNCc2cc(-c3ccccc3)no2)cs1 65978093 XTOIIHQVGKUILV-UHFFFAOYSA-N 285.372 3.396 0 50 CGAA c1ccc(-n2nc(C3CC3)nc2-c2n[nH]c3c2CCC3)cc1 67872543 POSJACDWCFTKNU-UHFFFAOYSA-N 291.358 3.024 0 50 CGAA CN(Cc1cccnc1)Cc1ccccc1CN1CCCC1 65456005 TYJKANNNBKILEM-UHFFFAOYSA-N 295.430 3.309 0 50 CGAA Cc1ccc(-c2csc(NC(=O)[C@@H]3CCOC3)n2)s1 69327054 ACKLCLRITYALPJ-SECBINFHSA-N 294.401 3.155 0 50 CGAA CC(C)c1ccc(CNCCCn2ccnc2)cc1 35268958 SIQJQBIECZRYPS-UHFFFAOYSA-N 257.381 3.186 0 50 CGAA COc1ccc(Cc2ccccc2)cc1C(=O)CCC(=O)O 71772900 XBDSPEOHMNYTOI-UHFFFAOYSA-N 298.338 3.334 0 50 CGAA Cc1ccc(-c2ccnc(N[C@@H](C)c3ncc[nH]3)n2)c(C)n1 71755466 WDRUUOYITJZGEN-LBPRGKRZSA-N 294.362 3.052 0 50 CGAA Cc1cccc([C@@H]2CCCN(Cc3cncn3C)C2)c1 216532645 DLFYRDUPPQQGHF-MRXNPFEDSA-N 269.392 3.108 0 50 CGAA CCN(Cc1nc(-c2cccs2)no1)C(=O)C(C)(C)C 72117552 ZFYXTXXXRURQAU-UHFFFAOYSA-N 293.392 3.193 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ccnc(Cl)n2)CC1 35270256 QLZAPBRELYGZIY-UHFFFAOYSA-N 297.786 3.245 0 50 CGAA CCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1 37868703 VDRCQFSWVHTUKQ-UHFFFAOYSA-N 275.377 3.022 0 50 CGAA Cc1ccc(-c2ccnc(-c3ccc[nH]3)n2)c(C)n1 71759595 ZNVXCFUVXUXHJH-UHFFFAOYSA-N 250.305 3.151 0 50 CGAA C[C@@H]1CCCN(C(=O)c2ccc(Oc3ncccn3)cc2)C1 72437191 LZOUSJKJGTYVQP-CYBMUJFWSA-N 297.358 3.141 0 50 CGAA c1cnc2c(CN3CCC[C@H]3c3ccn[nH]3)cccc2c1 285706234 CZZREFZKSYKAOJ-INIZCTEOSA-N 278.359 3.295 0 50 CGAA CN(C(=O)N1CCC[C@@H]1c1cccnc1)C1CCCC1 335922181 FTPCZYLCDVGCEQ-OAHLLOKOSA-N 273.380 3.213 0 50 CGAA COC(=O)c1cccc(-c2ccc(F)c(C(=O)OC)c2)c1 97756945 VZCVYJRPQISSFH-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA CN(C)Cc1ccc(-c2cc(C3CC3)ncn2)cc1 97468046 DSDPRARMIAAPNH-UHFFFAOYSA-N 253.349 3.083 0 50 CGAA C[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]6[C@H]7[C@@H]8[C@H]9[C@@H]([C@@H]%10C[C@@H]9[C@]79[C@@H]5C[C@H]4[C@@]%1091)[C@H]2[C@@H]8[C@H]63 253596520 SBVAJBWHNIVCBM-MLWRMCFCSA-N 274.407 3.138 0 50 CGAA Cc1cc(O)cc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)n1 299777907 NYIDCYDMRQHCFL-CYBMUJFWSA-N 290.407 3.384 0 50 CGAA Clc1ccc2nc(CCCN[C@H]3CCSC3)[nH]c2c1 584890189 FBOCYWMFKNUBLO-NSHDSACASA-N 295.839 3.244 0 50 CGAA CN(C)[C@@H]1CCCN(Cc2cccc(-c3ccco3)c2)C1 670472901 JBGMEKOUGZBWKH-QGZVFWFLSA-N 284.403 3.473 0 50 CGAA C=CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 1336726449 ULILCILGPPNZFQ-UHFFFAOYSA-N 259.305 3.243 0 50 CGAA C[C@@H](O)CC(C)(C)CN[C@H]1CCCc2occc21 170088923 HISUJKSCOSGBHZ-YPMHNXCESA-N 251.370 3.044 0 50 CGAA Cc1nccnc1[C@@H](C)N[C@H](C)Cc1ccccc1F 187813523 NBUKIKUDOOYSES-DGCLKSJQSA-N 273.355 3.206 0 50 CGAA CCn1ncc(C)c1NC(=O)N1Cc2ccccc2C[C@H]1C 667815583 WDYIKDSEODPAFZ-CYBMUJFWSA-N 298.390 3.190 0 50 CGAA Cc1ccsc1CN1CCC(C(=O)NCC(C)C)CC1 5886005 NFZHFYKQXOSLFU-UHFFFAOYSA-N 294.464 3.041 0 50 CGAA O=C(C1CCC1)N1CCO[C@H](CCCc2ccccc2)C1 12459089 MTCCOQJMHZBJBJ-QGZVFWFLSA-N 287.403 3.037 0 50 CGAA O=C(CCc1ccc2c(c1)OCO2)NC1CCCCCC1 12607960 LXTDTZMKYVFVAM-UHFFFAOYSA-N 289.375 3.187 0 50 CGAA CC(C)c1nc(NCc2ccccc2F)ncc1C(=O)O 169751229 HHCCBJOPPSYFGM-UHFFFAOYSA-N 289.310 3.049 0 50 CGAA C[C@H]1CN(C)CC[C@@H]1n1ccnc1-c1cccc(F)c1F 1875245705 NCAUWYVHQVUDLT-FZMZJTMJSA-N 291.345 3.341 0 50 CGAA CC(C)c1noc(-c2ccnc(N3CCC[C@H](F)C3)c2)n1 582638521 AGDFJXNNCULYQA-LBPRGKRZSA-N 290.342 3.193 0 50 CGAA CCS[C@@H]1CCC[C@@H]1NC(=O)c1c(Cl)ccnc1C 585086592 NUTPQRMDXZBJTD-NWDGAFQWSA-N 298.839 3.447 0 50 CGAA CCOc1ccc(NC(=O)NCc2ccccc2)cc1 6742495 HEMLBNBWTFQTGY-UHFFFAOYSA-N 270.332 3.407 0 50 CGAA Cc1nnc(CN(C)Cc2cccc3cccnc23)s1 299756773 GRKUIGYKPBYWLL-UHFFFAOYSA-N 284.388 3.027 0 50 CGAA Cc1cccc(CC[C@H](C)N[C@@H]2CCCC[C@H]2O)c1 186788747 IWYSFAUPRWCAGI-USXIJHARSA-N 261.409 3.209 0 50 CGAA C[C@H]1CC[C@H](NC(=O)NCc2cnc(Cl)s2)CC1 718881775 IXLDTCHIVDHPCX-KYZUINATSA-N 287.816 3.174 0 50 CGAA COc1ccc(/C=C/[S@@](=O)c2ccccc2)cc1 335242 JKEMXLPCVIOJAS-DXRVJIQQSA-N 258.342 3.474 0 50 CGAA C[C@@H](Nc1ncc2c(n1)CCCC2)c1cc2n(n1)CCCC2 2325780537 RMOHDRRHZFKAAB-GFCCVEGCSA-N 297.406 3.061 0 50 CGAA c1cc2c(cc1CCNC1CCCCCC1)OCO2 350663 XQXHATZMVYKQIA-UHFFFAOYSA-N 261.365 3.270 0 50 CGAA COC(=O)[C@H]1CC2c3ccccc3C1c1ccccc12 391544 YIYKDWUMHKFUKE-CGZBRXJRSA-N 264.324 3.457 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)N1c1cccnc1 405676 FBGCPAMAMAAIOG-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA Cc1ccccc1CN1C2=NCCN2c2ccccc21 447908 OEORBNXVHHAFKX-UHFFFAOYSA-N 263.344 3.191 0 50 CGAA CC(C)CC(=O)NC(=S)Nc1cccc(Cl)c1 456725 NNSIDLBXJRFVQH-UHFFFAOYSA-N 270.785 3.199 0 50 CGAA COc1ccccc1CNC(=O)COc1cccc(C)c1C 460795 NTNYSTXUKYZOEW-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA CC(=O)[C@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1C 519831 UEFZSBYJVIWXML-LBPRGKRZSA-N 274.316 3.075 0 50 CGAA CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 618491 MANRSIZTYVDFNM-UHFFFAOYSA-N 297.383 3.303 0 50 CGAA COCCSc1ccccc1C(=O)Nc1nccs1 2153575 GCMNJKOOERJOAN-UHFFFAOYSA-N 294.401 3.134 0 50 CGAA Cc1nn2cccnc2c1-c1cccc(-c2ccnn2C)c1 2356134272 GYNCZJRPDQNWFL-UHFFFAOYSA-N 289.342 3.105 0 50 CGAA C[C@H](NCCO)[C@@H](C)C(c1ccccc1)c1ccccc1 2496805 OHQOVQBFELGAJG-CVEARBPZSA-N 283.415 3.425 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2cccc(N)c2)CC1 2509805 INZSWUJHGMIAJM-UHFFFAOYSA-N 276.380 3.383 0 50 CGAA O=C(O)Cn1cc(C(=O)c2cccs2)c2ccccc21 2859337 DUXKHSLBZFKQQF-UHFFFAOYSA-N 285.324 3.018 0 50 CGAA COc1ccc(CNCc2ccc(F)c(F)c2)c(OC)c1 4891860 YLGOBJDHNDHSPF-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cccnc1 6697675 OFSWEYXCLXULHU-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA CC[C@H](CO)NCc1ccc(OCc2ccc(C)cc2)cc1 6747607 MGQZRRSVIOLXOP-GOSISDBHSA-N 299.414 3.435 0 50 CGAA Cc1cc(C)n(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)n1 10154873 VCITVDUKCWGISB-CQSZACIVSA-N 272.348 3.224 0 50 CGAA CC(C)CNC(=O)c1ccc(NC(=O)c2ccccc2)cc1 10461596 XHPXEZAIQFYCNH-UHFFFAOYSA-N 296.370 3.325 0 50 CGAA c1coc(CCCNC2CCC3(CCNCC3)CC2)c1 67722954 CQKWKBZMUNUKCM-UHFFFAOYSA-N 276.424 3.114 0 50 CGAA CCOc1cc(CN2CCC(C)CC2)ccc1OC 23281964 JLGSJEIECYSGSJ-UHFFFAOYSA-N 263.381 3.326 0 50 CGAA COc1ccc(-c2ccccc2C(N)=O)cc1Cl 67872733 CCDUCJHHFYQHHP-UHFFFAOYSA-N 261.708 3.115 0 50 CGAA Cc1cc(NC(=O)NCCC2CCCCC2)no1 6703839 LJFOCXYYWHNVDK-UHFFFAOYSA-N 251.330 3.075 0 50 CGAA CCCC[C@@H](CO)N[C@H](C)CCc1ccc(OC)cc1 32551011 DJAQQGSUEOJESA-ZBFHGGJFSA-N 279.424 3.157 0 50 CGAA COc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1F 214952442 CFTKMZIHRFRQNN-UHFFFAOYSA-N 283.306 3.141 0 50 CGAA Cc1nc(N2C[C@@H](C)[C@@H]2c2ccccc2)c2cc[nH]c2n1 433778234 VNRSFFSXVWVXOQ-IAQYHMDHSA-N 278.359 3.464 0 50 CGAA C[C@@H]1CCOCCN1C(=O)Nc1nc(C2CCC2)cs1 367018260 WIQMPHCOIMOQAE-SNVBAGLBSA-N 295.408 3.053 0 50 CGAA O=C(c1cccc2ccccc12)N1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 374093762 NRZWMIFAIVQREY-BRSBDYLESA-N 293.366 3.089 0 50 CGAA Cc1ccc2[nH]cc(CCC(=O)N3CC4(CC4)C3)c2c1 335399190 HETFNUUDQUOVOJ-UHFFFAOYSA-N 268.360 3.031 0 50 CGAA COCCC[C@@H]1CCCN(C(=O)c2ccc(C)c(F)c2)C1 82098531 LPNCWHKZXFZPMO-AWEZNQCLSA-N 293.382 3.413 0 50 CGAA O=C(O)[C@H]1CCCc2sc(Nc3ccccc3)nc21 136601048 JOIXUFPFQRPNLX-JTQLQIEISA-N 274.345 3.391 0 50 CGAA CO[C@H](C)c1ccc(-c2cc(CO)ncc2F)cc1 426547588 HQJMDIVNDZDOFT-SNVBAGLBSA-N 261.296 3.087 0 50 CGAA Cc1cc(Cl)ccc1C(=O)NC1CCN(C2CC2)CC1 161247779 AVENQRWWLPHCDK-UHFFFAOYSA-N 292.810 3.005 0 50 CGAA COCc1cc(-c2ccccc2OC(C)C)ncn1 97610057 VNDMWOMYJHEPRV-UHFFFAOYSA-N 258.321 3.077 0 50 CGAA COCc1ccc(C(=O)N2CCC[C@@H](CSC)C2)s1 97117604 QYCYPQPDZKQFQN-LLVKDONJSA-N 299.461 3.110 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](c2cccs2)C1 143003041 DLZXODFTSZFPID-JTQLQIEISA-N 253.367 3.473 0 50 CGAA Cc1cc(NC(=O)N2CC[C@H](c3ccccc3C)C2)no1 299686158 XYCXGEPZTCWLCB-ZDUSSCGKSA-N 285.347 3.313 0 50 CGAA Clc1ccccc1-c1cc(CN[C@@H]2CCCOC2)no1 534670181 ROVDMNVYVKNJDI-LLVKDONJSA-N 292.766 3.264 0 50 CGAA CC1=CC[C@@H](N[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 560533319 BZXRFTDSLGRHTB-KGLIPLIRSA-N 288.366 3.019 0 50 CGAA O=C(NCc1ccco1)c1ccc(Br)s1 1054366 YCGVOLOFZCYQRI-UHFFFAOYSA-N 286.150 3.034 0 50 CGAA Cc1ccc(/C=C/c2n(C)c3ccccc3[n+]2C)cc1 685944310 JRWAAANEMZRWGM-OUKQBFOZSA-N 263.364 3.482 0 50 CGAA Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NCc1cccnc1N 952874120 WTIDNVOAHKVCPM-HNNXBMFYSA-N 297.402 3.364 0 50 CGAA Cc1[nH]nc(C(=O)N[C@H]2CC(C)(C)c3ccccc32)c1C 269432033 RCCHZRHCQNYFED-AWEZNQCLSA-N 283.375 3.179 0 50 CGAA CO[C@@H]1CCCCC[C@@H]1Nc1c(F)c(F)nc(F)c1F 170660329 UTOPCVYIKBLSCL-JGVFFNPUSA-N 292.276 3.398 0 50 CGAA C=CC(=O)N[C@H](c1cccnc1)c1cc2ccccc2o1 585140728 KMWFOOVJOFDWDI-QGZVFWFLSA-N 278.311 3.219 0 50 CGAA Cc1nnc2ccc(N[C@H]3[C@H](c4ccccc4)C3(C)C)nn12 1615997129 VDLFLNYCIUWQFM-HOTGVXAUSA-N 293.374 3.037 0 50 CGAA c1cc(CN(Cc2ccsc2)C[C@H]2CCCO2)ccn1 1506421785 MWZXGVFAIOKXHL-MRXNPFEDSA-N 288.416 3.324 0 50 CGAA Fc1ccc2cc(-c3cnc4cccnn34)cnc2c1 1875243053 NLFWMPXKNANYAC-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA COCCc1noc(-c2cc3cccc(C)c3nc2C)n1 19606799 WMYLXHAWICSROO-UHFFFAOYSA-N 283.331 3.091 0 50 CGAA COC(=O)CCCCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 330032680 QNCYGUXTEVRENC-DYVFJYSZSA-N 295.423 3.147 0 50 CGAA COc1ccc2c(c1)c(C=O)cn2C(=O)OC(C)(C)C 2563717 RVKRRKYBGKPJDF-UHFFFAOYSA-N 275.304 3.246 0 50 CGAA in-vitro Cc1cccc(C(=O)Nc2cccc(C(=O)O)c2C)c1 6743403 XZWKQUHERNSEJL-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA C[C@H]1[C@H](c2ccccc2)CCN1Cc1occc1C(=O)O 584118988 UBMOOOILDXXQHU-GXTWGEPZSA-N 285.343 3.356 0 50 CGAA C[C@H]1CCCC[C@H]1NCc1nnc(-c2ccccc2)n1C 162327846 WMHWICNFRGYRJE-DZGCQCFKSA-N 284.407 3.150 0 50 CGAA c1ccc2c(c1)CC[C@H]2c1noc(CC[C@@H]2CCCNC2)n1 388088119 SQJAPOOCXKIJSB-XJKSGUPXSA-N 297.402 3.080 0 50 CGAA Cc1cc(CN(C)C)ccc1NC(=O)CCc1ccncc1 909614046 DLPGYLSZVJDWFW-UHFFFAOYSA-N 297.402 3.023 0 50 CGAA Cc1cnc2cccc(OC[C@H]3C[N@]3CC3CC3)c2c1 1875379712 VDSYUAMHGJZCGT-KUHUBIRLSA-N 268.360 3.016 0 50 CGAA Clc1ccc(OCc2noc(C[C@@H]3C=CCC3)n2)cn1 888097250 AJFXRVWRCAJJMO-SNVBAGLBSA-N 291.738 3.206 0 50 CGAA COCCOC1CCN(Cc2sccc2Cl)CC1 194393903 VAIZEKWSVKKQOJ-UHFFFAOYSA-N 289.828 3.029 0 50 CGAA O=C1CCCCCN1Cc1ccccc1OC(F)F 95525446 VSRUZNFLSLBZOX-UHFFFAOYSA-N 269.291 3.191 0 50 CGAA C[C@H](O)c1nc2ccccc2n1Cc1ccccc1F 117454 DZTUFCIAIDTQLC-NSHDSACASA-N 270.307 3.277 0 50 CGAA OC[C@@H](CNCc1ccc(CC2CCC2)cc1)C1CC1 2325842297 UCQJQAMPGYNYNV-GOSISDBHSA-N 273.420 3.137 0 50 CGAA O=C1CCN(C(=O)c2ccccc2F)c2ccccc21 100104 WVBAPHKVWGGIKO-UHFFFAOYSA-N 269.275 3.059 0 50 CGAA Oc1cnnc(SCc2cc(Cl)ccc2Cl)n1 150600 MEPCLHZTDLBXOS-UHFFFAOYSA-N 288.159 3.176 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CCN1CCCC1 176193 VUHIOLGHUNLBGG-UHFFFAOYSA-N 266.772 3.073 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(F)cc2F)c1 229962 YUUHWQWJHWBDGY-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA Cc1ccc(N2CCN(C[C@H]3CC=CCC3)CC2)cc1 277220 NZUSZLCOODYIFO-KRWDZBQOSA-N 270.420 3.473 0 50 CGAA CCCC(=O)Nc1ccccc1NC(=O)c1ccco1 516047 PWNSZGPAEFVYIF-UHFFFAOYSA-N 272.304 3.271 0 50 CGAA Ic1cccc([C@@H]2CCCCN2)c1 2582621 PYJGNOJFRGJSEX-NSHDSACASA-N 287.144 3.106 0 50 CGAA CCCOC(=O)c1ccc(OC(=O)c2ccco2)cc1 2056236 CDIRCWPRCDNBHR-UHFFFAOYSA-N 274.272 3.066 0 50 CGAA O=C(NCc1ccco1)Nc1ccc(Cl)cc1 2464611 HYUGNZSILYTAAN-UHFFFAOYSA-N 250.685 3.255 0 50 CGAA CC(=O)c1ccc(OCCCCN2CCCC2)cc1 2845843 FJYRLFVELXDKEM-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA CNC(=O)c1ccccc1SCc1ccccc1 6703724 PYXYBVGACZXZMK-UHFFFAOYSA-N 257.358 3.339 0 50 CGAA O=C(NC[C@@H]1CCCO1)Nc1cccc(Cl)c1Cl 6726359 IKMXAHVNOJYEEO-QMMMGPOBSA-N 289.162 3.294 0 50 CGAA CO[C@](C)(C1CC1)[C@H](C)NC(=O)C1=CC[C@H](C)CC1 412610981 ZKDRAKGRLYVMRK-MKBNYLNASA-N 265.397 3.053 0 50 CGAA CC1(C)[C@H]2CC=C(COC(=O)[C@@H]3C[C@H]4CC[C@H]3O4)[C@@H]1C2 225430131 QDBIZQAFENRHBF-VYDRJRHOSA-N 276.376 3.090 0 50 CGAA C[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)C1 10541766 FNLQJTGJXJFIBR-NWDGAFQWSA-N 281.783 3.366 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)C(=O)C2CCCCC2)c1 55120484 OJYHIYPIKCELJR-CQSZACIVSA-N 274.408 3.360 0 50 CGAA c1ccc2c(c1)CC[C@H](N[C@@H]1[C@H]3CCO[C@H]3C13CCC3)C2 252513272 XZOVXEARMQFIAA-BSDSXHPESA-N 283.415 3.091 0 50 CGAA C[C@@H](CCCC(C)(C)O)CCNCCC1(O)CCCC1 32537170 KAXMMCRETQUDJS-HNNXBMFYSA-N 285.472 3.239 0 50 CGAA O=C(O)[C@H](CNCC1CCCCC1)c1ccccc1 71772771 AFTLGSSFENJIBS-OAHLLOKOSA-N 261.365 3.025 0 50 CGAA Cc1ccc(-c2noc(-c3ccnn3C(F)F)n2)cc1 2808129 DWTCOBPVDMKLJR-UHFFFAOYSA-N 276.246 3.304 0 50 CGAA O=C(c1ccno1)N1CCCC[C@H]1c1ccc(F)cc1 77458059 ZCXYFQWMZJIDLQ-ZDUSSCGKSA-N 274.295 3.181 0 50 CGAA C[C@@H](c1ccccc1)N1CC[C@@H](NCc2ccncc2)C1 229315906 CYMFWTIYFNNGRB-MAUKXSAKSA-N 281.403 3.007 0 50 CGAA C[C@@H](C(=O)Nc1cc(C2CCCC2)[nH]n1)c1cccnc1 174982781 JPXXSSLHLYVUQH-LLVKDONJSA-N 284.363 3.205 0 50 CGAA COc1ccc(COCC[C@@H](C)C/C=C\CO)cc1 43763539 CRVWSQDYVDEHQZ-NQHOJNORSA-N 264.365 3.177 0 50 CGAA CCC(CC)(OC)c1noc(-c2ccc3nccn3c2)n1 290440986 KYWXBZYCZPXSJJ-UHFFFAOYSA-N 286.335 3.046 0 50 CGAA Cc1csc(NC(=O)c2cc3ccccc3n2C)n1 40288193 XEQJXYKJFAONPQ-UHFFFAOYSA-N 271.345 3.196 0 50 CGAA O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12 40423260 BOSZJNSICHFHMA-UHFFFAOYSA-N 272.691 3.436 0 50 CGAA C[C@H]1CNc2ccccc2N(CCOc2ccccc2)C1=O 334163261 YEFMUEYMZXIIEY-AWEZNQCLSA-N 296.370 3.160 0 50 CGAA CCCSCCNC(=O)Nc1cc(F)ccc1OC 96149152 JVHSZLXIDBQPDH-UHFFFAOYSA-N 286.372 3.099 0 50 CGAA CCC[C@@H](C)c1cn(Cc2cc(-c3cccnc3)no2)nn1 91625987 AZHUPBBAJZEBDG-GFCCVEGCSA-N 297.362 3.280 0 50 CGAA CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1ccc(C(F)(F)F)cc1 95830026 DDSDSDHFCWJEOX-GHMZBOCLSA-N 287.281 3.060 0 50 CGAA COCC1(N(C)C(=O)Nc2cc(C)ccc2Cl)CC1 299775270 CUMIENLPPNXFNL-UHFFFAOYSA-N 282.771 3.291 0 50 CGAA Cc1cc(C(=O)N2CC[C@H](C)[C@H]3CCCC[C@H]32)on1 642308700 RNTMHKSSWGYIPZ-CYZMBNFOSA-N 262.353 3.024 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1Cc1cc(C)ccc1C 16310206 YKKKPIHKIHQMFY-INIZCTEOSA-N 275.392 3.221 0 50 CGAA c1ccc([C@@H](CNCc2cnc[nH]2)N2CCCCCC2)cc1 952960174 COLOGPOHVJZLJO-GOSISDBHSA-N 298.434 3.117 0 50 CGAA CCC[C@@H](C(=O)Nc1ncccc1C)n1cccc1 952962546 CEVOCIOXWGSZLT-ZDUSSCGKSA-N 257.337 3.171 0 50 CGAA CCCn1ncnc1-c1ccccc1OCC(C)C 96164701 FEHNUSSGTCHKOS-UHFFFAOYSA-N 259.353 3.390 0 50 CGAA CO[C@H]1CC[C@H](NC(=O)Nc2cc(C)cc3cccnc23)C1 189756496 OLPKQQXRZAENLQ-KBPBESRZSA-N 299.374 3.232 0 50 CGAA CCNc1cc(C)ccc1NC(=O)C[C@H]1CCCCO1 191394141 QSKUKVBXEGOZEJ-CYBMUJFWSA-N 276.380 3.325 0 50 CGAA C[C@H]1C[C@H](c2ccccc2)CN1Cc1ccnc(N)c1 193349858 CIBPRFHGXLLEAZ-BBRMVZONSA-N 267.376 3.042 0 50 CGAA O=C(O)[C@H](c1ccccc1)c1cn2cc(Cl)ccc2n1 195820109 VECOBKSUOHPLEX-CQSZACIVSA-N 286.718 3.204 0 50 CGAA c1cc(C2(c3noc(-c4cscn4)n3)CCC2)ccn1 656032497 JNRZPUNPLDFOHX-UHFFFAOYSA-N 284.344 3.058 0 50 CGAA CN(CC1CC1)C(=O)Nc1cc(-c2cccs2)on1 1615055234 KOXDJDPOQPSBAD-UHFFFAOYSA-N 277.349 3.277 0 50 CGAA CCCN(CCc1ccccc1)CC[C@@H]1CCOC1 1529113387 XTUDSHFOFGRTRD-QGZVFWFLSA-N 261.409 3.368 0 50 CGAA Cc1cncc(CNC(=O)c2cc(Cl)ccc2F)c1 124038409 PHVWMHQDKBCPLI-UHFFFAOYSA-N 278.714 3.113 0 50 CGAA CCc1ccc(O[C@H](C)C(=O)NC2CCCC2)cc1 13327857 PCPHTHQAUJWUSD-GFCCVEGCSA-N 261.365 3.075 0 50 CGAA O=C1c2ccccc2C(=O)N1c1ccc(F)c(Cl)c1 13988025 MTTMTHZPTCOHMM-UHFFFAOYSA-N 275.666 3.280 0 50 CGAA CCCCOc1ccc(Br)cc1C(=O)OC 166761613 JIYCCJRJZYQXLS-UHFFFAOYSA-N 287.153 3.415 0 50 CGAA COCCc1ccc(OCc2noc3c2CCCC3)cc1 123236872 UEUHCLIYXBKOQL-UHFFFAOYSA-N 287.359 3.321 0 50 CGAA CCC1(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1 263528160 LBKHONMPGZBCQP-UHFFFAOYSA-N 273.288 3.260 0 50 CGAA c1cc(OC[C@H]2C[N@@]2C2CCC2)cc(C2CCOCC2)c1 1875379042 MGOPECOJYCOGKI-MJGOQNOKSA-N 287.403 3.196 0 50 CGAA C[C@H](CC(=O)N1CCCc2c(Cl)ccnc21)C1CC1 1775998238 CNDBUBDJHCNSTM-SNVBAGLBSA-N 278.783 3.450 0 50 CGAA Cc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1 618998 CYTWUFMTRSZUPR-QGZVFWFLSA-N 281.355 3.039 0 50 CGAA CCc1cscc1C(=O)N[C@@H](c1ccccc1)[C@@H](C)O 2325773664 KFOYODOPMWJIAL-IAQYHMDHSA-N 289.400 3.162 0 50 CGAA O=C(NC[C@H]1CCCO1)c1ccccc1Oc1ccccc1 30172 QBDUAOOWUUBCGP-OAHLLOKOSA-N 297.354 3.388 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc2ccccc2oc1=O 35695 FKACFSUCGWVSAJ-RYUDHWBXSA-N 285.343 3.196 0 50 CGAA CCc1c(C)sc(NC(=O)c2cccs2)c1C(N)=O 133325 DCXJOKQPDHTDON-UHFFFAOYSA-N 294.401 3.032 0 50 CGAA CC(C)(Cc1ccc(O)cc1)NC(=O)c1ccccc1 240966 YLAMOOVOHCNTLN-UHFFFAOYSA-N 269.344 3.143 0 50 CGAA c1ccc(-c2nnc(-c3ccccc3)c3nonc23)cc1 241789 DZMXQCNQEZMHHY-UHFFFAOYSA-N 274.283 3.347 0 50 CGAA O=C(NCc1cccnc1)Nc1cccc(Cl)c1 292061 ZZENXOOQTVUGQJ-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA S=C(Nc1ccccc1)N1CCC(c2ccccc2)=N1 312676 KNSJDDUUZOSORZ-UHFFFAOYSA-N 281.384 3.493 0 50 CGAA O=C(COc1ccccc1)Nc1ccc(Cl)cc1F 475825 GBXLFKZXMSAZIE-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA CCCC[C@](Br)(CC)C(=O)OCC 2166722 CQWGUKCHUDVWEG-SNVBAGLBSA-N 251.164 3.283 0 50 CGAA Cc1ccc(OCCCCNCCO)c(C(C)(C)C)c1 2932534 LOTQYNHOEOBRAI-UHFFFAOYSA-N 279.424 3.033 0 50 CGAA O=[S@@](Cc1ccccc1Cl)c1nc(Cl)ns1 4290525 KPGSZILDEXHEOK-MRXNPFEDSA-N 293.200 3.153 0 50 CGAA O=C(Oc1ccccc1Cl)[C@H]1COc2ccccc2O1 4820807 VHIUFGFZPJFRTN-CQSZACIVSA-N 290.702 3.085 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc(F)c2)cc1OC 4856603 VWUPFLMRUWWASZ-UHFFFAOYSA-N 289.306 3.485 0 50 CGAA O=C(/C=C/c1cccs1)NC(=S)N1CCCCCC1 4956844 FVNGFDSDQMOOER-BQYQJAHWSA-N 294.445 3.038 0 50 CGAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)N(CC)CC 6743859 QUCCQKYTERRODJ-ZDUSSCGKSA-N 269.772 3.366 0 50 CGAA C[C@H](NC(=O)Cc1cccs1)c1ccc(F)cc1 7304170 NFMVOIMBLGGCQM-JTQLQIEISA-N 263.337 3.307 0 50 CGAA CCOC(=O)c1ccc(OC(C)C)c(Br)c1 8722875 GMZBRMJPVWTSFW-UHFFFAOYSA-N 287.153 3.413 0 50 CGAA CC(C)c1ccc(NC(=O)C[S@@](=O)C2CCC2)cc1 414248778 FUWVXHPSSFZNES-LJQANCHMSA-N 279.405 3.050 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c(C)c1 20398985 HRSQTWVVIYQGHF-CQSZACIVSA-N 296.370 3.060 0 50 CGAA COc1ccc(NC(=O)[C@@H](C)c2ccccc2)cc1 9879734 FELFXFHGOYBLJJ-LBPRGKRZSA-N 255.317 3.437 0 50 CGAA CCOC(=O)c1ccnc(Br)c1C(F)(F)F 309155520 DHOMQPNCTRMLDG-UHFFFAOYSA-N 298.058 3.040 0 50 CGAA CC(=O)c1ccccc1OC(=O)c1ccc(C)cc1 580661 GHUBFDJWMXQUAA-UHFFFAOYSA-N 254.285 3.417 0 50 CGAA C[C@H](C(=O)O)n1nc(C(F)F)c(Cl)c1C(F)F 2549569 UWICCDQQIOBTNF-UWTATZPHSA-N 274.601 3.057 0 50 CGAA CCn1ncc(NC(=O)c2ccc(Cl)cc2)c1C 2799384 DIGFUXPSXQIDQP-UHFFFAOYSA-N 263.728 3.117 0 50 CGAA Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21 4100405 OZMKUHPCTODLRM-VAWYXSNFSA-N 262.312 3.104 0 50 CGAA Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)no2)no1 6872449 IZMGLGZMBJICNC-UHFFFAOYSA-N 287.250 3.029 0 50 CGAA OC[C@H]1CCCN1Cc1ccccc1Oc1ccccc1 355805561 CSAGHWSESYHFLC-MRXNPFEDSA-N 283.371 3.436 0 50 CGAA c1ccc(-c2nccn2C[C@@H]2OCCc3ccccc32)nc1 71749287 GKKWGJPCSBGIDB-KRWDZBQOSA-N 291.354 3.259 0 50 CGAA O[C@]12CCCC[C@H]1Cc1c(ccc3ncccc13)O2 71771977 GWNKHGJLYKTDKI-ZBEGNZNMSA-N 255.317 3.049 0 50 CGAA Cc1occc1SCC[S@@](=O)c1ccccc1 131547313 LJRMWKRMYWFFPI-KRWDZBQOSA-N 266.387 3.488 0 50 CGAA COc1ccc(-n2ccnc2[C@@H](C)c2ccccc2)cn1 72165634 XJZFPHUYHBJUBW-ZDUSSCGKSA-N 279.343 3.428 0 50 CGAA COC[C@@H]1CCCN(C(=O)NCc2ccc(C)s2)CC1 457623499 GDHSEKIUMUBEOQ-CYBMUJFWSA-N 296.436 3.015 0 50 CGAA C[C@H](NC(=O)c1conc1-c1ccccc1)c1cccnc1 426628745 JCJVLZKFWACFID-LBPRGKRZSA-N 293.326 3.228 0 50 CGAA COc1ccc([C@H](N)[C@H]2C[C@@H]2c2ccccc2)cc1 162194709 DIYHWPCDTHBWBZ-IKGGRYGDSA-N 253.345 3.499 0 50 CGAA CN(C)CCCOc1ccc(Br)cc1Cl 230552848 CDVDCADTPBQQLY-UHFFFAOYSA-N 292.604 3.433 0 50 CGAA Cc1cc2ccccc2n1CCc1nc([C@@H]2CCOC2)no1 96148506 YPBCEBFSLRDPJR-CQSZACIVSA-N 297.358 3.079 0 50 CGAA C(=C/c1ccccc1)\Sc1nnnn1-c1ccccc1 252490656 KYPCRQJTWLPDPW-VAWYXSNFSA-N 280.356 3.425 0 50 CGAA CCOc1ccc2cc(Br)cnc2c1 261508248 QUMQZIZRSNZDPW-UHFFFAOYSA-N 252.111 3.396 0 50 CGAA CC(=O)c1cc(F)ccc1N1C[C@H](C2CC2)O[C@H](C)C1 408524172 YQQKIIMHXGKDJR-QLJPJBMISA-N 277.339 3.032 0 50 CGAA c1ccc2c(CN3C4CCCC3CCC4)n[nH]c2c1 678279010 KJHXWUYPWWZEKX-UHFFFAOYSA-N 255.365 3.470 0 50 CGAA COc1ccc(CNC2C[C@@H]3CC[C@H](C2)N3C(C)C)cc1 1616034220 AZVGGMGBKCHXGX-ALOPSCKCSA-N 288.435 3.189 0 50 CGAA CCOC(=O)N1CCC(Nc2cccc(C)c2)CC1 431647 DOTVTMNPLOUBJG-UHFFFAOYSA-N 262.353 3.028 0 50 CGAA CCn1/c(=N/C(=O)c2ccc(C)cc2)[nH]c2ccccc21 274175 NGTBDBZVGIQAFK-UHFFFAOYSA-N 279.343 3.039 0 50 CGAA CCOc1ccc(NC(=O)N2CCC[C@@H](C)C2)cc1 6727118 QBGGJHZZADLAKJ-GFCCVEGCSA-N 262.353 3.349 0 50 CGAA COC(=O)c1sccc1NC(=O)Cc1cccc(C)c1 6742162 PMGOARFTOJJOGU-UHFFFAOYSA-N 289.356 3.024 0 50 CGAA CC(=O)O[C@@H](C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 5672037 YVRMVDWMTYROHT-SUMWQHHRSA-N 297.354 3.168 0 50 CGAA COc1cccc2cc(C(=O)N3CCC[C@H](C)C3)oc12 13668848 BJAJAOQEWIRKAO-NSHDSACASA-N 273.332 3.314 0 50 CGAA COc1ccccc1NC(=O)NCc1ccc(F)cc1 16623722 VTORVZNECGWOHO-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA Cc1c[nH]c(C(=O)N2CCC[C@H](c3ccccc3C)C2)n1 19839883 TVVCEJXXLCKXAD-AWEZNQCLSA-N 283.375 3.046 0 50 CGAA COc1ccc(Br)c2ccc(C)nc12 2534103 MCBRCJBMVOOJFX-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA in-vitro Cc1ccnc(NC(=O)c2ccc3nc(C)cc(O)c3c2)c1 16651928 JXUKZVNYIJPZRH-UHFFFAOYSA-N 293.326 3.205 0 50 CGAA CC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1 21300534 XIXNSLABECPEMI-VURMDHGXSA-N 298.364 3.368 0 50 CGAA in-vitro Cc1ccc(O[C@H](C)C(=O)N2CCCCC2)c(C)c1 8558170 YPJSQOJUIBMCTO-CQSZACIVSA-N 261.365 3.083 0 50 CGAA CC[C@@H](C)[C@@H]1NC(=O)N(c2cccc(C3(C)CC3)c2)C1=O 1875283118 GYDTVQPKAGVJGK-RISCZKNCSA-N 286.375 3.209 0 50 CGAA c1cncc(-n2cc(-c3ccc(-n4cccn4)cc3)cn2)c1 1875332009 JOWMMHKIUHMHRR-UHFFFAOYSA-N 287.326 3.120 0 50 CGAA CCSCCN1CCN(c2cccc(Cl)c2)CC1 328589136 ZARRGKKNUYGESK-UHFFFAOYSA-N 284.856 3.215 0 50 CGAA CCO[C@H](C)c1ccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)cc1 2100544933 BQOLKMWNNXTAQV-SNVBAGLBSA-N 298.346 3.242 0 50 CGAA COC1CC2(CC(CNCc3ccc(Cl)cn3)C2)C1 2325776070 FLNKZCNZKNXMCN-UHFFFAOYSA-N 280.799 3.030 0 50 CGAA CCc1onc(C)c1/C=C/c1cc(O)nc(C2CC2)n1 899373386 HUYFEZMYWLABCU-VOTSOKGWSA-N 271.320 3.089 0 50 CGAA C[C@H](c1ccccc1)N1CC[C@@](C(=O)O)(C(F)(F)F)C1 109920863 VNCJKABMRIDKEL-ZWNOBZJWSA-N 287.281 3.087 0 50 CGAA O=C1C=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1 46594 HBQNTMWJAAWICE-UHFFFAOYSA-N 298.729 3.209 0 50 CGAA CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1 242428 DOCUFZCCVXXBFX-UHFFFAOYSA-N 267.284 3.082 0 50 CGAA biogenic CC1(C)C[C@H]([C@H](CCN)Cc2ccccc2)CCO1 244191 IGPXGEIGHLYILV-HZPDHXFCSA-N 261.409 3.399 0 50 CGAA CC(=O)N[C@@H](CC(C)C)C(=O)Oc1cccc2ccccc12 399359 AZASJWZNRPMAPL-INIZCTEOSA-N 299.370 3.296 0 50 CGAA CCCn1c(NC(=O)c2ccco2)nc2ccccc21 432160 ADCKOIZTWPCQQK-UHFFFAOYSA-N 269.304 3.292 0 50 CGAA COc1ccc2nc(N3CCSCC3)cc(C)c2c1 758885 LSCCIBXONREADZ-UHFFFAOYSA-N 274.389 3.105 0 50 CGAA O=C(Nc1cccc(Cl)c1)Nc1nccs1 815686 YJCQYEFUYHEVTJ-UHFFFAOYSA-N 253.714 3.441 0 50 CGAA O=C(CC1CCCCC1)NCc1nc(-c2ccccc2)no1 1061462 RQLXRNJONCBOFU-UHFFFAOYSA-N 299.374 3.323 0 50 CGAA Cc1c(C=O)sc(Br)c1Br 4088516 YMMPWYHKLLYDTN-UHFFFAOYSA-N 283.972 3.394 0 50 CGAA CC(=O)c1cccc(NC(=O)CCn2nc(C)c(C)c2C)c1 4988269 AMOOUMUAVQQDTG-UHFFFAOYSA-N 299.374 3.040 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccccc1 6849154 DQCJLMRUMXHMEZ-UHFFFAOYSA-N 256.305 3.017 0 50 CGAA CCCCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21 8046670 YCKLGXRWRPMESE-UHFFFAOYSA-N 295.766 3.076 0 50 CGAA O=C(Cc1ccc(Cl)c(Cl)c1)NCc1ccccn1 8289949 HSDTVMGNGUVOHA-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA Cc1ccc(NC(=O)N[C@@H](C(=O)O)c2ccsc2)cc1 225708086 YAGVQCDXDVKEKB-GFCCVEGCSA-N 290.344 3.004 0 50 CGAA C[C@H]1Cc2cc(C(=O)Nc3ccccc3F)ccc2O1 9028993 HRXZLPLZFBDOAJ-JTQLQIEISA-N 271.291 3.401 0 50 CGAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101706586 ZUUSYRZZBLDQTB-TXFQPVFDSA-N 289.762 3.184 0 50 CGAA Cc1ccccc1N(C=O)C(=O)[C@H]1[C@@H](C)[C@H]2C=C[C@H]1C21CC1 101856847 YAHGUTOHXUAZFR-HWMZRRJGSA-N 295.382 3.333 0 50 CGAA CCCCc1ccc(Nc2cc(C)nc(N)n2)cc1 72436926 WDGQZQWUCKCAQG-UHFFFAOYSA-N 256.353 3.453 0 50 CGAA Cc1cccc(NC(=S)N[C@@H](C)c2ccccc2)n1 5571295 VWBHZCJZMLVKFD-LBPRGKRZSA-N 271.389 3.438 0 50 CGAA CCc1ccc(CN(C)[C@@H](C)c2ccncn2)cc1 215335504 XYYNAORKCLHPFJ-ZDUSSCGKSA-N 255.365 3.232 0 50 CGAA Cc1ncc(NC(=O)c2cc3ccccc3o2)s1 337300070 NDWNJBXHRQKXTL-UHFFFAOYSA-N 258.302 3.450 0 50 CGAA CC(C)OC[C@H](O)CNc1ccc2c3c(cccc13)CC2 128337633 AIVCHGRRIDSMPT-OAHLLOKOSA-N 285.387 3.136 0 50 CGAA O=C(Cc1ccccc1OC(F)F)Nc1ccncc1F 132049216 UFTMBMKTFWNZHS-UHFFFAOYSA-N 296.248 3.003 0 50 CGAA CCO[C@H](C)C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 225717444 QRABRAPVFYLDSF-KBRIMQKVSA-N 285.387 3.258 0 50 CGAA CCN1CCC[C@H](N2CC[C@H](C3CCCCC3)C2)C1 43053791 JODIUSQJXNIDLQ-IRXDYDNUSA-N 264.457 3.373 0 50 CGAA CCNC(=O)Cc1ccc(-c2cc(F)ccc2OC)cc1 426677471 MCLBJLBVGDJOTH-UHFFFAOYSA-N 287.334 3.180 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H]2[C@H]1N=NN2Cc1ccccc1 239433813 YNXCNLWTWNHLHB-MHKQFDIHSA-N 265.360 3.449 0 50 CGAA CC(C)n1ccc(C(=O)N2CCC3(CCCC3)CC2)n1 265720958 LQJNMVNLAWGUIC-UHFFFAOYSA-N 275.396 3.260 0 50 CGAA CC(C)c1noc(-c2cccc(Cn3cccn3)c2)n1 95368726 VRVQHHJBANKXHF-UHFFFAOYSA-N 268.320 3.105 0 50 CGAA C[C@H](c1ccc(Cl)cc1)c1nc(-c2cccnn2)no1 95518682 JWDVFAJEYJDXEO-SECBINFHSA-N 286.722 3.332 0 50 CGAA Cc1ccc(CCNc2nccc(-c3ccccn3)n2)o1 96132639 FBKOJXAKSNTJDU-UHFFFAOYSA-N 280.331 3.095 0 50 CGAA c1cncc(CCCN2CCC[C@@H]2c2nccs2)c1 240971715 UBQLBHWNSQPYNA-CQSZACIVSA-N 273.405 3.308 0 50 CGAA C[C@@H]1C[C@@H]1c1ccc(/C=C/c2nnc([C@@H]3CCOC3)o2)o1 299740923 CFJGABBIFRWKBE-CSVMPEJRSA-N 286.331 3.460 0 50 CGAA COc1ccccc1/C=C/C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 250396614 IUCYEJNDNFFCOF-HYXXDJOPSA-N 271.360 3.013 0 50 CGAA O=C(O)CCCC(=O)N[C@@H]1CCCC[C@H]1c1ccccc1 252481362 CJTXNGCABQHQNZ-LSDHHAIUSA-N 289.375 3.084 0 50 CGAA c1ccc(CN2C[C@H]3C[C@H]2CP3c2ccccc2)cc1 257354835 BAUUJXYBOGWDRZ-HYJPWMOMSA-N 281.339 3.451 0 50 CGAA c1ccc(C2(N[C@@H]3CCCSC3)CCOCC2)cc1 534593144 PYTSWPLKWGZSLD-OAHLLOKOSA-N 277.433 3.178 0 50 CGAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCNC2)n1 299795756 MIBXJRDPXAAJLW-CYBMUJFWSA-N 271.339 3.058 0 50 CGAA CC(C)(C)c1cc(N)n(-c2ccc3cccnc3c2)n1 575332756 HEKRCJPAXLSJEK-UHFFFAOYSA-N 266.348 3.300 0 50 CGAA CC[C@@H]1C=CCN1C(=O)C(C)(C)Oc1ccccc1OC 952971179 HLCYQIPQFCCCOE-CYBMUJFWSA-N 289.375 3.030 0 50 CGAA CC[C@H](C(=O)O)N(C(=O)Nc1ccccc1Cl)C1CC1 170091725 FXSJUPVBOUDDJO-GFCCVEGCSA-N 296.754 3.200 0 50 CGAA Cc1cc(C)c2c(c1)N(Cc1ccc(C(N)=O)cc1)CCC2 170620656 YWWGAWCXXWIJOG-UHFFFAOYSA-N 294.398 3.355 0 50 CGAA C/C(=C\C(=O)OC[C@H]1CCCCO1)c1ccccc1 193670409 QQKASOIVYQGSMH-HFBDAHEESA-N 260.333 3.202 0 50 CGAA CC(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1 461905 HCMRXVZTUUDOJW-UHFFFAOYSA-N 262.353 3.266 0 50 CGAA O=C(Cc1ccc(F)cc1Cl)Nc1ccncc1F 123089876 CCEWJZBYLGPDSC-UHFFFAOYSA-N 282.677 3.194 0 50 CGAA CC(C)Oc1cc(O)cc(C(=O)N2CC=C[C@H]2C(C)C)c1 1772703971 ARQWHNYJKQGYMM-INIZCTEOSA-N 289.375 3.216 0 50 CGAA Cc1cc(Cl)cc(C)c1OCCCN1CCOCC1 19720664 SJVOTRYLENDHJQ-UHFFFAOYSA-N 283.799 3.058 0 50 CGAA Oc1ccccc1-c1nc(/C=C/c2cccs2)n[nH]1 4497979 YCRRPOVGUOWOAT-BQYQJAHWSA-N 269.329 3.409 0 50 CGAA O=C(Cc1ccc2c[nH]nc2c1)N[C@@H]1CC[C@H]2CCC[C@H]2C1 332826768 ANFUILCMTVDGQV-IJEWVQPXSA-N 297.402 3.190 0 50 CGAA CCOC(=O)C=C1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 144050868 GEMJVWXRPBJSJH-BETUJISGSA-N 295.379 3.038 0 50 CGAA CCc1ccc([C@@H]2CCCN2C(=O)[C@H](O)c2ccccc2)o1 266892143 MOMAMRJDYUDIPJ-DOTOQJQBSA-N 299.370 3.239 0 50 CGAA Cc1cncc(C(=O)N2CCn3c(Cl)ccc3[C@@H]2C)c1 848088379 ASBATGZDGPGIIC-NSHDSACASA-N 289.766 3.062 0 50 CGAA C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@@H](C)O1 19606505 SAJFIXVXNKGFLT-GHMZBOCLSA-N 273.298 3.315 0 50 CGAA Cc1c([C@H](C)NCCC(=O)O)oc2ccc(F)cc12 1776002658 CNXCPQOCBLPVFG-VIFPVBQESA-N 265.284 3.006 0 50 CGAA CCc1nc(CN2C[C@@H](CC(C)C)CC2=O)cs1 95527182 RSVLMRISNZVQSZ-NSHDSACASA-N 266.410 3.100 0 50 CGAA C=CC(=O)N1CCC(C)(c2nc3ccccc3s2)CC1 2325885641 KECPHBDPLYLNHF-UHFFFAOYSA-N 286.400 3.362 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1OC 258918 LBKMBYDFKXVONR-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA CCOc1cccc(C(=O)Nc2cccc(F)c2)c1 513675 RPFQFZYQDVCFPD-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(C)c(C)c2)c(N)c1 615989 AYVKPZKGOKDGNO-UHFFFAOYSA-N 284.359 3.212 0 50 CGAA Cc1noc2cc(OCc3ccc4c(n3)NCC4)ccc12 2356142289 MLTYXKZKQZCKKV-UHFFFAOYSA-N 281.315 3.078 0 50 CGAA Cc1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1 2544723 IXGOWCOSYJKTFT-UHFFFAOYSA-N 264.328 3.340 0 50 CGAA COc1ccc(OCCCSc2ncccn2)cc1 2824134 JAIOUXTUVLHWRR-UHFFFAOYSA-N 276.361 3.046 0 50 CGAA CC(=O)c1ccccc1OCCCN1CCC[C@H](C)C1 4842210 YOAIVRZPTNNSRI-AWEZNQCLSA-N 275.392 3.390 0 50 CGAA C[C@H]1CCc2c(C(=O)NCc3ccccn3)csc2C1 4911378 LIPJEJWNTPJQLD-NSHDSACASA-N 286.400 3.198 0 50 CGAA COc1ccc(CNc2ccccc2C(=O)O)c(OC)c1 6701079 NIVGCBACJFIYDD-UHFFFAOYSA-N 287.315 3.014 0 50 CGAA CCOc1ccc(Cl)cc1C(=O)NC1CCCC1 8907397 HRMHKUFYGCNFQH-UHFFFAOYSA-N 267.756 3.411 0 50 CGAA Cc1nc(NC[C@@H]2C[C@H]3CC[C@H]2O3)nc(C)c1CC(C)C 225410663 PISLPMWJYCNUKG-SQWLQELKSA-N 289.423 3.271 0 50 CGAA Cc1cc(N[C@@H](C)C[S@](C)=O)c2ccc(F)c(F)c2n1 225409802 VPCKIGHAHNEIJZ-LXGOIASLSA-N 298.358 3.000 0 50 CGAA CCc1nc(C(C)(C)NCc2cc(C)ccc2C)no1 225649921 AUPLHIKGSVULEN-UHFFFAOYSA-N 273.380 3.274 0 50 CGAA COC[C@@H](C)C(=O)N1CCCCC[C@@H]1c1ccccc1 171455176 TVOAQKANOJNCJJ-GDBMZVCRSA-N 275.392 3.413 0 50 CGAA CCOc1ccc(C(=O)Nc2ccnn2[C@@H](C)C(C)C)o1 55197715 ALJHFXGQAIHSMD-NSHDSACASA-N 291.351 3.344 0 50 CGAA CC(C)[C@H](CNc1cnc2ccccc2n1)N1CCCC1 59420399 XNDSOMJSSXXQPI-INIZCTEOSA-N 284.407 3.162 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)COc1ccccc1)C2 101692977 QZIPANQUYFTREM-YEWWUXTCSA-N 287.403 3.396 0 50 CGAA CCC1=NO[C@@H](CNC(=O)c2cc3cc(C)ccc3o2)C1 65435367 XPQSVWJJDRLJJN-CYBMUJFWSA-N 286.331 3.026 0 50 CGAA CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 6427 AAOVKJBEBIDNHE-UHFFFAOYSA-N 284.746 3.154 0 50 CGAA biogenic,fda CCC(=O)Nc1nc(C)nc(-c2ccccc2)c1C(C)=O 2733669 GHQPYEUGZAZPOR-UHFFFAOYSA-N 283.331 3.003 0 50 CGAA C[C@@H]1CCCC[C@@H]1CNc1ccc(CNC(N)=O)cc1 152876083 AERWBHRPYVJPIM-TZMCWYRMSA-N 275.396 3.093 0 50 CGAA CN(C)C/C=C/C(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1 370735600 WIIVRSFUVDHAEX-FVPDAIGJSA-N 298.430 3.032 0 50 CGAA Cc1cc(N2CCO[C@@H](C(F)(F)F)C2)c2ccccc2n1 71760319 PQYUQTYBHKHKAT-CQSZACIVSA-N 296.292 3.311 0 50 CGAA N[C@H](c1cccc(Br)c1)C(F)(F)F 72195427 WBOABZOPYZNWCX-SSDOTTSWSA-N 254.049 3.011 0 50 CGAA C[C@H](NCc1ccncc1F)[C@@H](c1ccccc1)N(C)C 449251956 SWWDTVMCMMLUSP-GUYCJALGSA-N 287.382 3.002 0 50 CGAA Cc1n[nH]c(C)c1[C@@H]1CCCN1Cc1ccc(C(=O)O)cc1 263582003 XYVNJXRHBAIYGN-HNNXBMFYSA-N 299.374 3.062 0 50 CGAA Cc1cscc1-c1ccc(N2CCSCC2)nn1 426503973 ILTLNQMJPGKTRE-UHFFFAOYSA-N 277.418 3.067 0 50 CGAA Cc1nc(C2CCN(Cc3cccc4[nH]ccc34)CC2)no1 92787957 XXLVIEFHCABPMR-UHFFFAOYSA-N 296.374 3.239 0 50 CGAA COc1ccc2c(c1)OC[C@@H](Cc1ncncc1C(C)C)C2 91950704 JPZTZBAWMUJPMU-CYBMUJFWSA-N 298.386 3.402 0 50 CGAA Cc1ccc2ccccc2c1NC(=O)N1CC[C@H](N(C)C)C1 95518871 AHNBOCAIKASENW-HNNXBMFYSA-N 297.402 3.316 0 50 CGAA Cc1noc(-c2csc(Cc3ccccc3)n2)n1 96161053 WABFEDLLXAEDGE-UHFFFAOYSA-N 257.318 3.092 0 50 CGAA CC[C@H](Cn1ccnc1)NC(=O)Nc1ccccc1C1CC1 299773156 BZLFZWSTCSNIAC-CQSZACIVSA-N 298.390 3.361 0 50 CGAA CCC[C@@H]1C=CCN1Cc1cccc(Cn2cccn2)c1 822804595 HOTFBIGNFLQBQZ-GOSISDBHSA-N 281.403 3.472 0 50 CGAA O=C1CC[C@H](NC2(c3ccccc3)CC2)CCN1CC1CC1 584896523 SPVNXGGKKTXQOF-KRWDZBQOSA-N 298.430 3.056 0 50 CGAA O=C(O)c1c(-c2ccc(Cl)o2)noc1C(F)F 675057602 KMWLTCOYQBVTIJ-UHFFFAOYSA-N 263.583 3.224 0 50 CGAA CC[C@H](C)NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 221968054 USKTUQYFGWJFSD-BAAMJQIGSA-N 269.816 3.479 0 50 CGAA Cc1oc(-c2cccs2)nc1Cn1cc(F)ccc1=O 190748341 RLBRHXVEVDBRGS-UHFFFAOYSA-N 290.319 3.061 0 50 CGAA COc1ccc(Oc2ccc(NC(=O)C(F)F)cn2)cc1 194687939 DFHVIPXFXFGNDD-UHFFFAOYSA-N 294.257 3.086 0 50 CGAA CCC[C@@]1(CO)CCN(CCOc2ccc(Cl)cc2)C1 585083916 BYCJVCDPIKNPRJ-MRXNPFEDSA-N 297.826 3.203 0 50 CGAA CCCc1nnc(NCc2ccc(SC)cc2)o1 95363545 FFKYOWVRZGLUEJ-UHFFFAOYSA-N 263.366 3.356 0 50 CGAA C=CC(=O)NCC(C)(C)c1cccc(Cl)c1F 1338389188 HEUVAPIRYXURGN-UHFFFAOYSA-N 255.720 3.059 0 50 CGAA CCCCNC(=O)Nc1cccc(Cl)c1OC 2171923 TUFHGDXRTIMXNM-UHFFFAOYSA-N 256.733 3.270 0 50 CGAA COc1ccc(Cl)cc1C(=O)N1CCCCCC1 450048 WEJDFFBRSHPEON-UHFFFAOYSA-N 267.756 3.365 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(F)c(F)c1 250895981 PCZFIDRVTUHHKE-GLQYFDAESA-N 295.329 3.183 0 50 CGAA Cc1ccccc1-c1noc(C)c1C(=O)N=c1cc[nH]cc1 353831781 PEJBNUANESGJCW-UHFFFAOYSA-N 293.326 3.028 0 50 CGAA O=C(Nc1ccccc1)N1Cc2cccc(F)c2C1 1201949818 OGRAWSQFRMBTCS-UHFFFAOYSA-N 256.280 3.373 0 50 CGAA CC(C)(C(=O)O)[C@@H](NCc1ccco1)c1ccccc1 952876097 UEGVLFGNJOQQEA-AWEZNQCLSA-N 273.332 3.221 0 50 CGAA CCN(CC1CC1)C(=O)c1cc(C)cc2cccnc12 1875288891 JDBVHOCPWIWXCE-UHFFFAOYSA-N 268.360 3.415 0 50 CGAA O=c1[nH]c(-c2ccccc2)nc2c1oc1ccccc12 4457857 HXZTUTPAJLJWDM-UHFFFAOYSA-N 262.268 3.336 0 50 CGAA Cc1cc(Cl)cc(CN2CCC[C@H](C(=O)O)CC2)c1 2325765980 YERSASDAYXQZGE-ZDUSSCGKSA-N 281.783 3.335 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(C(C)=O)cc1 123556 TXEPIWDWJWVHPA-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA biogenic CCN(CC)C(=O)[C@H]1CCCN(Cc2sccc2C)C1 199665 ZCXSIECAMXSXOC-AWEZNQCLSA-N 294.464 3.137 0 50 CGAA COc1ccc(Br)cc1CN1CCCCC1 217005 QXGYMTDTKMWHMA-UHFFFAOYSA-N 284.197 3.444 0 50 CGAA Cc1ccc2occ(C(=O)c3cccc(F)c3)c(=O)c2c1 264972 MEOYHAZLNSQPFJ-UHFFFAOYSA-N 282.270 3.472 0 50 CGAA CO[C@H](C(=O)Nc1ccc(C(C)=O)cc1)c1ccccc1 301489 WZYVUGHPWLRBDM-INIZCTEOSA-N 283.327 3.215 0 50 CGAA Cc1cc2nc([C@@H](O)c3ccccc3)[nH]c2cc1C 393907 MDVKVEBZWYRRMZ-HNNXBMFYSA-N 252.317 3.261 0 50 CGAA Cc1c(C)c2ccc(OCC(=O)C(C)(C)C)cc2oc1=O 409122 TYGZHFIJBBBSDW-UHFFFAOYSA-N 288.343 3.404 0 50 CGAA CCOc1ccc(C(=O)NCc2ccco2)cc1Cl 452363 LNGRNLUDEVMPDG-UHFFFAOYSA-N 279.723 3.262 0 50 CGAA Cc1cccc(N(Cc2ccccc2F)S(C)(=O)=O)c1 581253 CZBNTZFANNKUDR-UHFFFAOYSA-N 293.363 3.100 0 50 CGAA O=Cc1cn(-c2ccccc2F)nc1-c1ccccc1 732163 IIMVNNHXLUGVMV-UHFFFAOYSA-N 266.275 3.491 0 50 CGAA Clc1ccccc1CSc1nnc([C@H]2CCCN2)o1 1277765 OHZPWJQFNQRAMR-LLVKDONJSA-N 295.795 3.440 0 50 CGAA O=Cc1ccc(N2CCC(c3ccccc3)=N2)cc1 3885111 BKAAHCDXVXYPHA-UHFFFAOYSA-N 250.301 3.114 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2cccc(C)c2)c1 6700253 GIPQTIIEURCIOZ-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(c1ccccc1)N2 6703763 YQCKWJOKZYXMJV-LRDDRELGSA-N 273.380 3.263 0 50 CGAA COc1cccc(NC(=O)Cc2ccccc2C)c1 6729755 LNPFDMWPDAMZGV-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA Cc1ccc2oc(Nc3nc(C)cc(C)n3)nc2c1 8997135 UPYSYBCHRYJIAH-UHFFFAOYSA-N 254.293 3.287 0 50 CGAA CCc1ccc(CN(CC2CCC2)[C@H](C)CO)cc1 225471570 JMLFRYSPPRWRAL-CQSZACIVSA-N 261.409 3.232 0 50 CGAA COc1ccccc1N1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 103929314 HXUWJAIJQPWNGD-ULQDDVLXSA-N 298.430 3.029 0 50 CGAA CC[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(OC)cc1 65404289 LTQVCKMBVHEHAM-NSHDSACASA-N 285.347 3.025 0 50 CGAA CC(C)c1cc(N)n(-c2ccc3ncccc3c2)n1 117833538 CSUAVOBFNFAZIL-UHFFFAOYSA-N 252.321 3.126 0 50 CGAA CN(CC[C@H]1CCCN1C)Cc1cccc(Cl)c1 124688181 NWZDVLVKYVDHMA-OAHLLOKOSA-N 266.816 3.256 0 50 CGAA CC(C)(C)c1ccc(OCCCCN2CCOCC2)cc1 23115401 QHOZCDUJRPPIMJ-UHFFFAOYSA-N 291.435 3.475 0 50 CGAA Cc1cc(C[C@@H](C)NC(=O)c2cc3ccccc3s2)[nH]n1 67856631 OUDVPTLIUQOGRE-SNVBAGLBSA-N 299.399 3.294 0 50 CGAA O=C(c1cc(C2CC2)n[nH]1)N1CCCC[C@H]1c1cccnc1 67843459 SBQUJDCKKZNRQI-INIZCTEOSA-N 296.374 3.050 0 50 CGAA O=C(NCCOC(=O)Nc1ccccc1)Nc1ccccc1 2163766 SYKKXOQGUGBKQM-UHFFFAOYSA-N 299.330 3.057 0 50 CGAA biogenic COCc1nc2cc(-c3ccc(CO)cc3)ccc2o1 32565378 BGZRFJKVHNRWGL-UHFFFAOYSA-N 269.300 3.134 0 50 CGAA CC(C)c1ccc(NC(=O)c2cc3ncccn3n2)cc1 2787776 MRLQQGALXPXNGR-UHFFFAOYSA-N 280.331 3.105 0 50 CGAA COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccccc1)C2 2864367 KSWJQZNSNWPHNC-LBPRGKRZSA-N 283.327 3.022 0 50 CGAA aggregator c1ccc(COCCCN2CCC[C@@H](c3ccn[nH]3)C2)cc1 182250808 XLJFWSCUZCLSPO-QGZVFWFLSA-N 299.418 3.196 0 50 CGAA O=C1CS[C@@H]2c3ccccc3C(=O)N2Cc2ccccc21 4108929 JNKFQKAWVSLQCN-QGZVFWFLSA-N 295.363 3.271 0 50 CGAA c1ccc(CCN[C@@H]2CC[C@@H]3SCCS[C@H]32)cc1 328592699 BJGIUIJVYKIXKU-ILXRZTDVSA-N 279.474 3.198 0 50 CGAA CCCCn1c(S)nnc1-c1sccc1C 5898014 PSVVSLLPQAWRLG-UHFFFAOYSA-N 253.396 3.404 0 50 CGAA Cc1cc(NCCCCCF)cc(C(=O)N(C)C)c1 253415868 KUMJLJHFXYUQSS-UHFFFAOYSA-N 266.360 3.249 0 50 CGAA CCN1CC[C@H]2CC[C@@H](C1)N2CCc1ccc(F)c(F)c1 152153806 APUNENKTVUCTPC-CABCVRRESA-N 294.389 3.066 0 50 CGAA C[C@H](NC(=O)C(C)(C)N)c1ccc(-c2ccccc2)cc1 71419535 WAIXKFNUBCYZEM-ZDUSSCGKSA-N 282.387 3.268 0 50 CGAA Cc1ncc(CN2CCCC[C@@H]2CCc2ccc(O)cc2)[nH]1 216425228 GCWUFCPSZXVWTH-QGZVFWFLSA-N 299.418 3.411 0 50 CGAA CCOC(=O)[C@@H](Cc1ccccc1)OC(=O)c1ccccc1 129641388 CAYFCMHEHCXECG-MRXNPFEDSA-N 298.338 3.018 0 50 CGAA COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1C 72119320 VHRZRVXDQTXGPY-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA NC[C@@H](Nc1ncc(Cl)cc1F)C1CCCCC1 130883596 BCYYYMQFDDXFDL-GFCCVEGCSA-N 271.767 3.194 0 50 CGAA COc1c(Br)ccc(F)c1Br 231132047 RSWZOUJORBSETA-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA Cc1cc(NC[C@H]2CCCCO2)nc(-c2ccccc2O)n1 91665323 FETXQMDOUWORMO-CYBMUJFWSA-N 299.374 3.139 0 50 CGAA COC(=O)c1ccncc1-c1ccc(OC(F)(F)F)cc1 97757367 OAGAGYJNQPKFHU-UHFFFAOYSA-N 297.232 3.434 0 50 CGAA COC[C@H]1CCCCN1Cc1cc2ccccc2n1C 97711701 IWADIFYPLGYLHY-OAHLLOKOSA-N 272.392 3.179 0 50 CGAA O=C(O)c1nc(Cl)c(Cl)cc1C(F)(F)F 142100467 VBKGDUNXZVFMJZ-UHFFFAOYSA-N 259.998 3.105 0 50 CGAA CCc1ccccc1NC(=O)NC1(COC)CCCC1 96166560 MKMFHZVDPUERQH-UHFFFAOYSA-N 276.380 3.330 0 50 CGAA Fc1cccc2[nH]c(CN[C@@H]3CCC[C@H]4OCC[C@@H]34)cc12 436281265 GMMSNTUVVKDUMM-XGWLTEMNSA-N 288.366 3.354 0 50 CGAA CN1CCCC[C@H]1CN1CCC(c2cccc(O)c2)CC1 244734413 NFBNIMCPDAILAX-KRWDZBQOSA-N 288.435 3.056 0 50 CGAA c1cc2cc(Cn3cnc4c3CCCC4)ccc2cn1 628371794 FXQDFXTXXDCUPZ-UHFFFAOYSA-N 263.344 3.358 0 50 CGAA Cc1cccc([C@H]2CCCN2c2ncc(F)cn2)c1 269508937 SAIFYYDJTQHTIG-CQSZACIVSA-N 257.312 3.266 0 50 CGAA Cc1cccc2c1CCN2C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2N1 1579778748 AGFBKEBMIWPNKV-XIRDDKMYSA-N 298.430 3.195 0 50 CGAA CC(C)Oc1ccc(NC(=O)[C@H]2CCOC2)c(Cl)c1 188311145 WBYZABFFEGPNPX-JTQLQIEISA-N 283.755 3.102 0 50 CGAA COc1cc(COc2ccc(F)c3c2C(=O)C[C@@H]3C)on1 585124129 JKXDNWBRJPQJCQ-QMMMGPOBSA-N 291.278 3.091 0 50 CGAA C[C@H]1C[C@H](C)CC[C@@H]1NCc1ccc2c(=O)cc[nH]c2c1 585117059 PYYLIKYGDGJGHT-WWGRRREGSA-N 284.403 3.442 0 50 CGAA Cc1nnc(N(C)CCN(C)C2CCCC2)c2ccccc12 1506413811 LLNCMZJWBWCOQN-UHFFFAOYSA-N 298.434 3.249 0 50 CGAA CCn1ncc(NC(=O)c2ccc(-c3cnco3)cc2)c1C 1506397025 ODZMEUUYJCGAPE-UHFFFAOYSA-N 296.330 3.119 0 50 CGAA CCc1nn(C)c(NC(=O)Cc2ccccc2C)c1CC 1529098362 BNAYJPCDOZCMOS-UHFFFAOYSA-N 285.391 3.035 0 50 CGAA C[C@H](c1ccccn1)N(C)Cc1ccc2c(c1)OCO2 225518089 WRFFWBRYUBSVGK-GFCCVEGCSA-N 270.332 3.003 0 50 CGAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccc(C)cc1)C2 1704328888 OJVSCPORXCFGOK-AEFFLSMTSA-N 287.403 3.416 0 50 CGAA C=CC(=O)Nc1ccc(N2CCC[C@H](C)C2)cc1C(C)=O 1772718339 XLGNWXMDGSYFIJ-LBPRGKRZSA-N 286.375 3.250 0 50 CGAA Cc1n[nH]c(SCc2c(F)cccc2Cl)n1 11657510 ONRZICXVEVLUKY-UHFFFAOYSA-N 257.721 3.198 0 50 CGAA Cn1cnc2cc(NC(=O)C3CCCCC3)ccc21 13495756 HJNTWBTXMKGDQI-UHFFFAOYSA-N 257.337 3.092 0 50 CGAA Cc1ccccc1CS(=O)(=O)N[C@H](C)c1ccccc1 16577082 DYOPSGGOTOBASW-CQSZACIVSA-N 289.400 3.176 0 50 CGAA c1ccc2c(c1)c1ccccc1n2CN1CCOCC1 19229437 PFEKOKFOEJWYTB-UHFFFAOYSA-N 266.344 3.084 0 50 CGAA N[C@H]1CCC[C@@H](n2ccnc2-c2cccc(F)c2F)C1 1857700891 ALEHHEZOGURVGW-WDEREUQCSA-N 277.318 3.271 0 50 CGAA CC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12 613461 RCROETTWTSMRJQ-UHFFFAOYSA-N 292.338 3.483 0 50 CGAA aggregator Cc1c(F)cccc1-c1ccc(CNCC[C@@H](C)O)o1 225392925 FZJBHGMZBLSGBI-LLVKDONJSA-N 277.339 3.255 0 50 CGAA Cc1ccc(C)c(NC(=O)c2cccc(-n3ccnn3)c2)c1 157125596 WOHNQCQZQNBWPT-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA CC(C)Cc1ccc(-c2nc(-c3cncnc3)no2)s1 904111511 VEDAVVKNVLCLTE-UHFFFAOYSA-N 286.360 3.454 0 50 CGAA CP(C)(=O)c1ccc(N2Cc3ccccc3C2)cc1 1875302681 BIWUFVIAXRPNDZ-UHFFFAOYSA-N 271.300 3.455 0 50 CGAA CCn1nc(C2CC2)cc1-c1cncc([C@@]2(C)CCO2)c1 1875309883 SQDNVZCFHAZLNU-QGZVFWFLSA-N 283.375 3.478 0 50 CGAA CC1(C)CCc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2O1 1875379285 PJZSPWYLHRRXNV-BEFAXECRSA-N 287.403 3.263 0 50 CGAA Fc1ccc([C@@H]2CCN2CCn2cc(Cl)cn2)cc1 252481408 CKPKPWONFIFKGA-AWEZNQCLSA-N 279.746 3.123 0 50 CGAA COc1ccc(CCN[C@H]2CC[C@@H](C)C2)cc1OC 23280191 JJZJQWLRGRNPLB-OCCSQVGLSA-N 263.381 3.025 0 50 CGAA Cc1cc(OCC(=O)N2CCCCCC2)ccc1Cl 63705 OHMKPSOIOWKIRP-UHFFFAOYSA-N 281.783 3.430 0 50 CGAA Cc1ccccc1OC(=O)c1cc2ccccc2oc1=O 150284 STBSWHSUBRKKGX-UHFFFAOYSA-N 280.279 3.321 0 50 CGAA CC1(C)CC(NC(=S)Nc2ccccc2)CC(C)(C)N1 173688 SQQMFDZTNUJOMK-UHFFFAOYSA-N 291.464 3.282 0 50 CGAA C[C@H](Cc1cccc(C(F)(F)F)c1)NC[C@H]1CCCO1 214001 QOCWURXZTFVSCH-BXUZGUMPSA-N 287.325 3.405 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c(C)c1C 308327 OLPVAMQFGBGDAP-VXGBXAGGSA-N 295.448 3.278 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 884393 AAHHQJYLTRWDBW-UHFFFAOYSA-N 272.304 3.189 0 50 CGAA O=C1O[C@H](c2ccccc2)C[C@H]1Nc1ccccc1 1842998 IYCPYPQDJPLEQF-CABCVRRESA-N 253.301 3.155 0 50 CGAA CSc1ccc(I)cc1 2390207 VGQFOKHFPSTYJY-UHFFFAOYSA-N 250.104 3.013 0 50 CGAA CCN1CCC(N2CCC[C@@H]3CCCC[C@H]32)CC1 2499062 MCSMIHDZYAGZDX-GOEBONIOSA-N 250.430 3.125 0 50 CGAA CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC(=O)O 3109057 ASWLRRLLSBVSOH-BHTHQVBYSA-N 268.397 3.455 0 50 CGAA biogenic O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)F 3156374 QMMRIAKRIOYGDR-UHFFFAOYSA-N 296.220 3.432 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1 6128410 QUNZJYWFIROLMB-LBPRGKRZSA-N 289.762 3.424 0 50 CGAA Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1C 6699965 OKSPPXDHSABWHT-UHFFFAOYSA-N 294.398 3.300 0 50 CGAA COc1ccc(C)cc1NC(=O)Cc1cccc(C)c1 6726509 PQVAVZZSMZUPKU-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1ccc(N2CNC(c3ccccc3)=NC2=S)cc1 8581689 AIMWEBWUEILSCH-UHFFFAOYSA-N 281.384 3.094 0 50 CGAA Cc1cc(CN(Cc2ccco2)[C@H](C)C(C)C)[nH]n1 55271522 KRZILARWKSRIQU-CYBMUJFWSA-N 261.369 3.358 0 50 CGAA O=C(CCC(=O)N1CCCCCCCC1)NC1CCCC1 55243231 BMAWEWGFQXYYOL-UHFFFAOYSA-N 294.439 3.008 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1 9230856 TWURSAXSLPTCIY-UHFFFAOYSA-N 264.325 3.382 0 50 CGAA CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)n[nH]1 409415100 TVKQCRWMAMPPKX-MRXNPFEDSA-N 298.390 3.296 0 50 CGAA c1cc(CNC2CCSCC2)cc(CN2CCCC2)c1 65435690 OFEMJYWPWZEOKZ-UHFFFAOYSA-N 290.476 3.268 0 50 CGAA O=C(Cc1noc2ccccc12)N[C@@H]1CCCc2occc21 124989255 UZEXUWRSZZPXHA-CYBMUJFWSA-N 296.326 3.157 0 50 CGAA CC(C)c1cc(C(=O)N2CCCCC(C)(C)C2)no1 252549265 QZODPXLXTVNPHB-UHFFFAOYSA-N 264.369 3.450 0 50 CGAA CC(C)COC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(C)C 5759348 QUKHPBOCBWDYMW-KBPBESRZSA-N 284.396 3.191 0 50 CGAA CCOc1ncccc1-c1cnn([C@H]2CCCCO2)c1 426597317 YPNMEPUINBROFE-CQSZACIVSA-N 273.336 3.043 0 50 CGAA Cc1cccnc1C[C@@H](C)n1cnc2c(C)cccc2c1=O 42496538 AKSXDDQJQOLBDE-CQSZACIVSA-N 293.370 3.212 0 50 CGAA Cc1noc(C)c1CN1CCCN(c2ccccc2)CC1 194081851 IRENMMIJAAYITB-UHFFFAOYSA-N 285.391 3.004 0 50 CGAA Cc1ccc2c(c1)[C@@H](NC(=O)NCc1cccnc1)CCC2 179171604 DZQVFMAQZAKAIY-KRWDZBQOSA-N 295.386 3.267 0 50 CGAA Cc1ncnc(N2CC[C@@H](c3ccccc3F)C2)c1C 91604906 JDSAUMFSGIFJEX-CYBMUJFWSA-N 271.339 3.226 0 50 CGAA Cc1c(-c2cccc(N(C)C)c2)cnn1C(F)F 96151937 KHTSHLHETNVOHB-UHFFFAOYSA-N 251.280 3.320 0 50 CGAA Cc1ccc2nc(C(=O)N3CC[C@@H]3c3cccs3)cn2c1 91665657 QKYSKLSOKKQXDE-CYBMUJFWSA-N 297.383 3.291 0 50 CGAA COc1c2c(cc3c1C(c1ccccc1)=N[C@H](C)C3)OCO2 253470754 CKIZOJINGGKNHJ-LLVKDONJSA-N 295.338 3.206 0 50 CGAA CCO[C@H]1COC[C@@H]1Nc1ccnc2cc(Cl)ccc12 534629935 DZHFBOBQNPRUOI-GJZGRUSLSA-N 292.766 3.104 0 50 CGAA Cc1ccc(Cl)c(CN(C)CC2(C)COC2)c1F 670472100 NNJRPMDKEMLXIN-UHFFFAOYSA-N 271.763 3.256 0 50 CGAA CN(C[C@H]1CCOC1)c1nc2ccc(Cl)cc2s1 670461367 KSZMZZBKOVLRRD-SECBINFHSA-N 282.796 3.422 0 50 CGAA CC1(C)CCC[C@@]2(C)[C@H](CCO)[C@@](C)(O)CC[C@H]12 43730993 AIALTZSQORJYNJ-CLWVCHIJSA-N 254.414 3.362 0 50 CGAA biogenic,in-vitro Cc1noc(C)c1CN1C[C@@H]2[C@H](CCN2c2ccccc2)C1 685945168 LMTGWBHEPMICMK-CRAIPNDOSA-N 297.402 3.002 0 50 CGAA Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21 1443566253 FTEMSYPIGWJMTH-UHFFFAOYSA-N 283.306 3.123 0 50 CGAA CCOc1ccc([C@@H](CC)NCc2[nH]cnc2C)cc1 952989749 OTRMPBSHDJWWPK-OAHLLOKOSA-N 273.380 3.358 0 50 CGAA O=C(N[C@@H]1CCOC2(CCC2)C1)c1ccnc2ccccc12 269067428 SOJUXSPJKCCJHJ-CYBMUJFWSA-N 296.370 3.066 0 50 CGAA Cc1csc(COc2ccc3c(c2)CCC3=O)n1 186858476 RXCMSDIIWLXTQP-UHFFFAOYSA-N 259.330 3.159 0 50 CGAA CC1(C)C(C(=O)O[C@H](c2ncccn2)C2CC2)C1(C)C 170609296 AKBCCUATPTWJHE-NSHDSACASA-N 274.364 3.153 0 50 CGAA CCOC(=O)C1CCN(C[C@H](C)c2ccccc2)CC1 757275 WTKZLMHFHCIAGK-AWEZNQCLSA-N 275.392 3.065 0 50 CGAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc(O)c(OC)c1 1506428273 OXQJGRPUNMNBIC-PWSUYJOCSA-N 263.337 3.166 0 50 CGAA COc1ncccc1-c1noc(C2CCCCC2)n1 328593858 SDAMKWHSACGREP-UHFFFAOYSA-N 259.309 3.188 0 50 CGAA COc1cc(OC)c2c(=O)c(-c3ccc(O)cc3)coc2c1 11865257 YZBVKMUAJDLNMZ-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic CC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1 16947120 PNAHHGWAOXLJLM-UHFFFAOYSA-N 255.273 3.010 0 50 CGAA in-vitro CC(C)[C@@H]1OCC[C@@H]1c1nc(-c2ccsc2)no1 252496535 PKSMLYQRCVVRDN-QWRGUYRKSA-N 264.350 3.327 0 50 CGAA CC(C)(C)Cc1ccccc1-c1nc(-c2nc[nH]n2)no1 901914118 WYVBNPDFAOBNBJ-UHFFFAOYSA-N 283.335 3.110 0 50 CGAA O=C(Cc1nc(C2CCCC2)cs1)N1CC=CCC1 952882606 SURBCHCUHXEQSH-UHFFFAOYSA-N 276.405 3.132 0 50 CGAA N[C@@H](CO)c1cccc(-c2ccccc2C(F)(F)F)c1 1875353788 GILCNGCOGBXXKC-AWEZNQCLSA-N 281.277 3.365 0 50 CGAA O=C(NC[C@H]1CCCO1)c1ccccc1-c1ccccc1 54259 KQNKFMNEYCXAEL-OAHLLOKOSA-N 281.355 3.262 0 50 CGAA COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2 121501 RETZWKAIXPOBFZ-UHFFFAOYSA-N 261.365 3.484 0 50 CGAA CCOc1ccc2c(c1)ncn2Cc1ccccc1 228256 YZDNACDUHBTHRW-UHFFFAOYSA-N 252.317 3.483 0 50 CGAA COc1ccc(CCN[C@H]2CCCC[C@H]2C)cc1OC 263242 KYBPMCAXERXFFP-HIFRSBDPSA-N 277.408 3.415 0 50 CGAA COc1ccc(CCNC2CCCCC2)cc1OC 263299 QYUUWFKPJWELGD-UHFFFAOYSA-N 263.381 3.169 0 50 CGAA CC[C@@H](Cc1ccccc1)NC(=O)c1cccc(OC)c1 300759 FPFBFHOGQNKAKK-INIZCTEOSA-N 283.371 3.446 0 50 CGAA COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC 617116 RSEFPSRFIGCKQH-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA CCOc1ccccc1-c1noc(-c2ccncc2)n1 4433608 NWBQLMCJVJYPJM-UHFFFAOYSA-N 267.288 3.197 0 50 CGAA CCOc1ccc(NC(=O)CC[C@H](C(=O)O)C(C)C)cc1 4824003 PXOLBJWQAHAWHY-AWEZNQCLSA-N 293.363 3.161 0 50 CGAA CCC(=O)Oc1ccc(NC(=O)c2ccc(OC)cc2)cc1 4868802 ZMJHAQPRWMNBAB-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA C[C@@H](NC(=O)C1CCCCC1)c1nc(-c2ccccc2)no1 4998429 GREUUWUOYFYVCY-GFCCVEGCSA-N 299.374 3.494 0 50 CGAA Cc1cccc(CC(=O)Nc2ccc(Cl)cn2)c1 6698973 METNZJOWQLWYIP-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA Clc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1 26507371 DNKDWZMLRDICNK-UHFFFAOYSA-N 256.696 3.187 0 50 CGAA O=C(O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl 114905165 ZZAQBCQHLAXJBW-UHFFFAOYSA-N 290.628 3.243 0 50 CGAA COc1ccc(F)c(-c2nc(Cn3cccn3)c(C)o2)c1 67773870 SGOBZVWDWQUDLF-UHFFFAOYSA-N 287.294 3.043 0 50 CGAA CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCCC[C@@H]1O 10543087 AYRAZZJFJBOSHA-HOTGVXAUSA-N 289.419 3.360 0 50 CGAA COc1ccc(-c2coc3ccc(C)cc3c2=O)cn1 67805535 COVYHWQGRBNMJS-UHFFFAOYSA-N 267.284 3.172 0 50 CGAA O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)c1 113167950 OHQPVSORYCUZRN-UHFFFAOYSA-N 255.248 3.468 0 50 CGAA CCN(C(=O)c1ccc(Cl)cc1OC)c1ccncc1 117664309 XOLSJUMHELPXFI-UHFFFAOYSA-N 290.750 3.410 0 50 CGAA COc1cc(CN(C)CCc2scnc2C)ccc1F 216523522 UKEKWKSVLWHWER-UHFFFAOYSA-N 294.395 3.274 0 50 CGAA NCCc1ccccc1-c1ccc(-c2ccn[nH]2)cc1 67739936 ATPWWTQKRFNOAT-UHFFFAOYSA-N 263.344 3.245 0 50 CGAA O=C1c2cccnc2CN1CCCn1ccc2ccccc21 65376018 ZUIMJYYZIXYMDX-UHFFFAOYSA-N 291.354 3.082 0 50 CGAA CCc1nc(C)sc1CN[C@H](C)CC(C)(C)OC 65451224 IKEHIOLCGZWJCR-SNVBAGLBSA-N 270.442 3.307 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(C(=O)c2ccc(C)cc2)c[nH]1 1399065 URAMVRSIZIHSMN-GFCCVEGCSA-N 284.359 3.082 0 50 CGAA C[C@H](CCc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1 3831238 PTGXAUBQBSGPKF-CLCXKQKWSA-N 299.414 3.425 0 50 CGAA biogenic,world Cc1cc(N[C@@H](C)c2ccco2)n2nc(C)c(C)c2n1 72426333 PXYBJWADRDSCFC-LBPRGKRZSA-N 270.336 3.421 0 50 CGAA CC(C)(C)OC(=O)N1CCC(C(F)(F)F)CC1 71257513 SBZQUPJLKFBVJY-UHFFFAOYSA-N 253.264 3.196 0 50 CGAA C[C@H](Oc1ccc(-c2ccncc2)cc1Cl)C(=O)O 32519472 NXRFEEGFYFABBT-VIFPVBQESA-N 277.707 3.254 0 50 CGAA O=C(N[C@H](CCO)c1ccccc1)OCc1ccccc1 71253215 LHJCROXNTSGDSP-MRXNPFEDSA-N 285.343 3.037 0 50 CGAA Cc1noc(C)c1CN1CCOc2ccc(Cl)cc2C1 215487341 BVRKRFDUUFKPPS-UHFFFAOYSA-N 292.766 3.339 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1CC2(CCCC2)C1 373555250 PEZFQDPPVAKZEN-UHFFFAOYSA-N 279.771 3.451 0 50 CGAA C[C@@H](NC(=O)C(C)(C)N)c1ccc(-c2ccccc2)cc1 71419537 WAIXKFNUBCYZEM-CYBMUJFWSA-N 282.387 3.268 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C)[C@@H]1c1ccccc1 174028537 CKOYJSIRLUIFST-KPZWWZAWSA-N 297.402 3.179 0 50 CGAA O=C(NCC(F)(F)F)Nc1nc(C2CCC2)cs1 286749559 LQJWIFYUVXFOKG-UHFFFAOYSA-N 279.287 3.094 0 50 CGAA Cc1cc(C)c(C(=O)Nc2cc(CC(C)(C)C)n[nH]2)o1 176891498 AJNJMPQTRXHSHW-UHFFFAOYSA-N 275.352 3.460 0 50 CGAA CN(Cc1cc2ccccc2o1)C[C@@H]1CCCCO1 80068318 XQMJHFSANGEEAP-AWEZNQCLSA-N 259.349 3.434 0 50 CGAA CC(C)Oc1c(O)c2c(c(O)c1OC(C)C)CCC2 43198978 AJERQCBRSJIBGS-UHFFFAOYSA-N 266.337 3.161 0 50 CGAA c1ccc(CCCN2CCO[C@H](c3cccnc3)C2)cc1 97272420 MXSLJJXSHJBFKN-SFHVURJKSA-N 282.387 3.088 0 50 CGAA Cc1onc(-c2ccccc2)c1-c1nc([C@@H]2CCOC2)no1 96164966 ZDGJHRIZQZIZOK-GFCCVEGCSA-N 297.314 3.204 0 50 CGAA Cc1cc(Cl)cc(-c2nc([C@H]3CCOC3)no2)c1 97681954 QQDRDGFWBPOWPS-VIFPVBQESA-N 264.712 3.202 0 50 CGAA Cc1ncnc(-c2ccc(-c3ccn[nH]3)cc2)c1C 97574975 YIFDCMVJOHZGDK-UHFFFAOYSA-N 250.305 3.151 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H](C(=O)Nc1ccccc1)[C@H]2C(=O)O 253575812 VBKXOMDYNGQWFA-VDERGJSUSA-N 297.354 3.094 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)C1CCOCC1 822979593 QLKWAOVVVPZLHI-UHFFFAOYSA-N 297.782 3.494 0 50 CGAA Cc1nn(C[C@@H](C)N(C)Cc2cscn2)c(C)c1Cl 584888341 PBIFPIPJNGGMTN-SECBINFHSA-N 298.843 3.130 0 50 CGAA CCc1ccc(C(=O)O[C@H]2CCc3cccnc32)cc1 170608878 OBZOEJLOPCOAQU-HNNXBMFYSA-N 267.328 3.488 0 50 CGAA C[C@@H]1C[C@@H](c2cccnc2)N(Cc2cccc(O)c2)C1 170606872 DVWLMVVZBFDJHT-DYVFJYSZSA-N 268.360 3.370 0 50 CGAA CC[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 186386965 RQDQBZNAKOXVFI-CQSZACIVSA-N 255.317 3.257 0 50 CGAA FC(F)(F)c1cc(Br)c2[nH]ncc2c1 89200536 KRAPGTPHSWVOAC-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro CC[C@H](NC(=O)c1cc(C)on1)c1csc(C)c1 648654764 TUQHBPLYXOKGAK-NSHDSACASA-N 264.350 3.234 0 50 CGAA COc1ccccc1CN[C@H]1CCCSCC1 585093583 GDNUDFLEBQKAIW-ZDUSSCGKSA-N 251.395 3.071 0 50 CGAA Cc1ccnc(NCC2CCN(Cc3ccccc3)CC2)n1 95391258 PMOYWJDKTISUAP-UHFFFAOYSA-N 296.418 3.109 0 50 CGAA CN(Cc1cccc2cnccc12)C(=O)C[C@H]1CCCOC1 1506400370 DHEOBYWWRDKRKR-CQSZACIVSA-N 298.386 3.010 0 50 CGAA CCCN(CCC(=O)Nc1ccccc1F)CC1CC1 2765083 OZUADSACRFGDNM-UHFFFAOYSA-N 278.371 3.276 0 50 CGAA CCCC[C@H](C(=O)O)N(C)Cc1cc2cc(F)ccc2[nH]1 1529102120 XDAJHQNPVOSEHF-OAHLLOKOSA-N 292.354 3.382 0 50 CGAA Ic1ccc2ccccc2c1 1672851 FRNLBIWVMVNNAZ-UHFFFAOYSA-N 254.070 3.444 0 50 CGAA in-vitro CCc1cccc(OCC(=O)Nc2ccccc2)c1 3607510 QTKBMCDVHQYNCQ-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA CCSC[C@@H](C)N1CCC(Cc2ccc(O)nc2)CC1 1772819249 QYHMUXBFVVNUPE-CYBMUJFWSA-N 294.464 3.183 0 50 CGAA O=C(OCc1cc2ccccc2[nH]c1=O)c1ccccc1F 5248641 CBTBZKHRRJPQRA-UHFFFAOYSA-N 297.285 3.024 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2cc(C)oc2C)c1 12949959 DWYQRXTVURKKJP-UHFFFAOYSA-N 272.304 3.107 0 50 CGAA Cc1cnc(NC(=O)[C@H](C)Oc2ccc(F)cc2F)s1 13330271 CLCSDNKMHICWMC-QMMMGPOBSA-N 298.314 3.136 0 50 CGAA Cc1cc(C)cc(OCC(=O)N(C)c2ccccc2)c1 13674295 MGHBULBXRHVZLG-UHFFFAOYSA-N 269.344 3.345 0 50 CGAA O=S(=O)(Cc1ccc(Cl)cc1)Nc1cccc(F)c1 16579612 QYVVAARRGYBFMS-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccon1 16604630 UELSOLSWGUWHRH-GFCCVEGCSA-N 274.320 3.088 0 50 CGAA COc1cccc(/C=C/C(=O)NCc2ccccc2)c1 3480565 JWGHFMJDXGDSRK-ZHACJKMWSA-N 267.328 3.025 0 50 CGAA Cc1nc2ccc(-n3ccnc3-c3ncc[nH]3)cc2s1 1857692436 DNNNRRNMEXIPAP-UHFFFAOYSA-N 281.344 3.181 0 50 CGAA O=C(Nc1ccc(F)cc1F)NC1CCCCC1 473324 RLJCWASVQAHXNR-UHFFFAOYSA-N 254.280 3.419 0 50 CGAA COc1ccc(O[C@@H](C)c2cnc3ccccn23)cc1 1225250752 NEPFRTZHTRMEEJ-LBPRGKRZSA-N 268.316 3.483 0 50 CGAA CCN(CC)C(=O)CSc1cc(C)nc(C2CCC2)n1 928996561 WBCCJEXFRUCVJC-UHFFFAOYSA-N 293.436 3.013 0 50 CGAA O=C(OCc1ccccc1)c1cc(C(F)(F)F)c[nH]1 1857783126 RWHDOTWVHSZILW-UHFFFAOYSA-N 269.222 3.391 0 50 CGAA CC1=NN(c2cccc(Cl)c2C)C(=O)C12CCOCC2 871944640 PAXNFEZQPGTUIT-UHFFFAOYSA-N 292.766 3.168 0 50 CGAA Clc1cccc(CN[C@H]2COc3ccccc3C2)c1 23542447 XCCOKWREMIGIOM-OAHLLOKOSA-N 273.763 3.433 0 50 CGAA FC1(F)CC(CN2CCC[C@@H]2c2cccnc2)C1 336195018 AREQYCIXJJMHQR-CYBMUJFWSA-N 252.308 3.264 0 50 CGAA CO[C@@H](C)CNc1ccccc1OCC(F)(F)F 386580441 OOBRHCIJELWDTC-VIFPVBQESA-N 263.259 3.075 0 50 CGAA Cc1cc(N)c(C)c(Br)c1Br 334289 RZVUDHQFSMSEGL-UHFFFAOYSA-N 278.975 3.411 0 50 CGAA Clc1cncc(NCc2cccc3cc[nH]c23)n1 786091462 PEHKFQAFBITRNK-UHFFFAOYSA-N 258.712 3.223 0 50 CGAA c1ccc(CC2C[C@@H]3CC[C@H](C2)N3c2ccncn2)cc1 2325843008 PVWBBJXKBTZNEK-ALOPSCKCSA-N 279.387 3.467 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2)c1 29634 HRFANTTXEKAHDL-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA CC[C@@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3 187114 ZWROVZPVASISBO-KRWDZBQOSA-N 298.411 3.240 0 50 CGAA CC[C@]1(C)C[C@](CC(=O)O)(c2ccccc2OC)CCO1 201912 ABEPXOJALBDJMU-SJORKVTESA-N 292.375 3.387 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)Cc2ccccc2)cc1 247726 RWDDLLUBOAMTRP-ZDUSSCGKSA-N 269.344 3.056 0 50 CGAA O=C(Nc1ccccc1)c1ccc(Br)o1 290631 WYJOTRPYPMADNJ-UHFFFAOYSA-N 266.094 3.294 0 50 CGAA CO[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 329212 ZGEBAJNWJOEVDJ-CQSZACIVSA-N 259.280 3.152 0 50 CGAA CCSc1ccccc1C(=O)NCc1cccnc1 609703 QAXDERXHTSRSPF-UHFFFAOYSA-N 272.373 3.124 0 50 CGAA CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 2060256 CBEXCTSHJBZREW-UHFFFAOYSA-N 274.370 3.374 0 50 CGAA COCCNc1cc(C)nc2c(-c3ccccc3)c(C)nn12 2231650 WKLRIEOYGFUNCD-UHFFFAOYSA-N 296.374 3.071 0 50 CGAA Cc1cccc(NC(=O)c2c(N)sc3c2CCC3)c1 2573414 RSLOCFCJIUSYJN-UHFFFAOYSA-N 272.373 3.380 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1Cl 3002778 YPFYXQWSXYLTBQ-NEPJUHHUSA-N 293.750 3.254 0 50 CGAA Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21 6444416 UEXBRBDFPINXGJ-UHFFFAOYSA-N 299.418 3.202 0 50 CGAA COc1ccccc1NC(=O)Cc1cccc(C)c1 6728969 HWCKQXDHCMKUOA-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA CSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1 6857791 QQGFMJRWPGIRDB-UHFFFAOYSA-N 293.779 3.413 0 50 CGAA C[C@H](NC(=O)c1sc2ncccc2c1N)c1ccccc1 9189620 HVQVMZSGGYDAIJ-JTQLQIEISA-N 297.383 3.370 0 50 CGAA N[C@H](COc1ccc(-c2ccccc2)cc1)C1CC1 69085077 TYSKJAOBHIAYED-QGZVFWFLSA-N 253.345 3.470 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cc(F)ccc1F 250748414 JIALWVGCANPZHL-VQISRLSMSA-N 295.329 3.183 0 50 CGAA CCc1nn(C)c(CC)c1CN1CCC[C@H]1c1cccnc1 348901804 AHQNKQQOLTVRAI-SFHVURJKSA-N 298.434 3.277 0 50 CGAA C[C@H](N[C@H](CCO)c1ccccc1)c1cccc(O)c1 253432791 OCMGUEDIKVZBEN-SUMWQHHRSA-N 271.360 3.167 0 50 CGAA COCc1nc2cc(-c3ccccc3CO)ccc2o1 67895723 AASPYWSVMPRBGY-UHFFFAOYSA-N 269.300 3.134 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)c1c[nH]c2ccccc12 184614 GKBUBSSAMVENEJ-RYUDHWBXSA-N 269.300 3.018 0 50 CGAA biogenic COc1cccc([C@H]2C[C@@H](C)CN2Cc2cnn(C)c2)c1 328587287 VYHBPWSGRZIAMS-CXAGYDPISA-N 285.391 3.012 0 50 CGAA CC(C)N1CCCC[C@@H]1CCn1cnc2ccccc2c1=O 32561868 VNZBFOHWLXTBGM-OAHLLOKOSA-N 299.418 3.050 0 50 CGAA COc1ccccc1C[C@@H]1CCCN1C(=O)c1ccoc1C 123594792 MGGNPEAAXRHPMF-HNNXBMFYSA-N 299.370 3.444 0 50 CGAA C[C@H]1C(=O)CN1C(c1ccccc1)c1ccccc1 32206664 NKWWUKVQOATGAN-ZDUSSCGKSA-N 251.329 3.049 0 50 CGAA O=C(O)c1sc2ccsc2c1CNC(=O)C1CCC1 362811000 ALTPKLXWIMQPBT-UHFFFAOYSA-N 295.385 3.077 0 50 CGAA c1ccc([C@H]2CCCCN2Cc2[nH]nc3c2CCCC3)nc1 32561058 SLOUJXFOPSHHAS-GOSISDBHSA-N 296.418 3.411 0 50 CGAA CC(C)Sc1nnc(NC(=O)C2CCCC2)s1 72140607 HLBIJSONJUUWLT-UHFFFAOYSA-N 271.411 3.167 0 50 CGAA CCc1cnc(S)n1[C@@H](C)c1ccc(F)cc1 159075440 ATBGMFSQSUAWNR-VIFPVBQESA-N 250.342 3.483 0 50 CGAA C[C@H]1CCCCN1C1CN(Cc2ccc(Cl)s2)C1 72172440 YNRNJZKWALAKCL-NSHDSACASA-N 284.856 3.460 0 50 CGAA CCCN(C)C(=O)c1ccnc(-c2ccc(Cl)cc2)n1 287555804 DADRSDMUEZYQSA-UHFFFAOYSA-N 289.766 3.279 0 50 CGAA COc1cncc(CN2CC[C@H](C(F)(F)F)C2(C)C)c1 289490778 SNXWSPNKWQVEHC-LBPRGKRZSA-N 288.313 3.253 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1 229909999 VBKXOMDYNGQWFA-LUYZLQTOSA-N 297.354 3.094 0 50 CGAA CCCc1cc(-c2nc([C@H]3CCOC3)no2)cs1 96150616 BEOHOEPUVYLFMC-VIFPVBQESA-N 264.350 3.255 0 50 CGAA Nc1cc(Cl)c(Cl)cc1I 90560674 PLPUEJCYMXSRKW-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA CN1CCCC[C@@H]1CNC(=O)Nc1cc(F)cc(Cl)c1 97657331 OQNJYCNCCCLZIY-CYBMUJFWSA-N 299.777 3.085 0 50 CGAA Cc1nn(-c2ccccc2)cc1CN(C)C[C@H]1CCCCO1 92427515 IBXWXOLAFNHGNU-GOSISDBHSA-N 299.418 3.182 0 50 CGAA CCc1ncc(CN(C)[C@H](C)Cc2ccccc2OC)cn1 230543850 KKRGAMUGHUIJLE-CQSZACIVSA-N 299.418 3.111 0 50 CGAA O=Cc1cc(F)c(Br)c(Br)c1 263624070 NDEORTLGGCWELI-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA CCOC(=O)c1ccc2nc(SC)sc2c1 144687713 WYZIXGHANFYHSQ-UHFFFAOYSA-N 253.348 3.195 0 50 CGAA CC(=O)CCC=C1CCN(C(=O)OC(C)(C)C)CC1 665887187 NHZUCZCIGSQVKR-UHFFFAOYSA-N 267.369 3.313 0 50 CGAA Cc1nc(CN[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)c(C)s1 245339370 SGZQGEBNKIBDOQ-BPLDGKMQSA-N 292.448 3.197 0 50 CGAA C[C@H](Cn1cccn1)C(=O)NCc1ccc(C(C)(C)C)cc1 952989423 INQPUKUTROLMDM-CQSZACIVSA-N 299.418 3.133 0 50 CGAA CCCC(=O)NCc1nc(-c2ccccc2F)cs1 279137167 YUUAPTQWZVOYOI-UHFFFAOYSA-N 278.352 3.366 0 50 CGAA Fc1cccc(Br)c1CN1CCCC1 85476855 NVOMRWKMVDLILJ-UHFFFAOYSA-N 258.134 3.184 0 50 CGAA in-vitro CC(C)Oc1cncc(N2CCC[C@@H]2c2cccnc2)n1 547789479 XZIFANWQJLFENZ-CQSZACIVSA-N 284.363 3.000 0 50 CGAA CCC[C@@H](C)C(=O)N1CCN(C2CC2)c2ccccc21 186862453 UIQDNPDWORELTA-CYBMUJFWSA-N 272.392 3.438 0 50 CGAA Cc1ccc([C@@H]2CCN(C(=O)Cc3cnc(C)o3)C2)c(C)c1 640248250 BSBOSKYYMXJIDE-OAHLLOKOSA-N 298.386 3.158 0 50 CGAA CC(C)[C@@H]1CN(c2nc(-c3cccnc3)cs2)CCO1 1615571867 CCUFJHRRSUKNTQ-AWEZNQCLSA-N 289.404 3.066 0 50 CGAA Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1F 478048 PJVKLESMNNGPSK-UHFFFAOYSA-N 273.263 3.085 0 50 CGAA COCCC[C@H]1CCCN(C(=O)c2ccncc2Cl)C1 1506402107 IOLANJGHJCWQGM-GFCCVEGCSA-N 296.798 3.014 0 50 CGAA O=C(O)CC[C@H]1CCCCN1C(=O)CC1=CCCCC1 110534562 MCXSFOUYUZOYCY-CQSZACIVSA-N 279.380 3.123 0 50 CGAA O=C(O)COc1c(Cl)cc(Cl)cc1Br 8905545 VILOYBNGPGKGET-UHFFFAOYSA-N 299.935 3.219 0 50 CGAA in-vitro COc1ccc(OCCOc2ccccc2F)cc1 4702106 LBYHXWJDUOFJRL-UHFFFAOYSA-N 262.280 3.292 0 50 CGAA CCn1c(S)nnc1COc1ccc(C(C)C)cc1 5909225 YXDDNIGKDWZYAY-UHFFFAOYSA-N 277.393 3.289 0 50 CGAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccon1 16604264 KHEOVNZZQMVGMP-UHFFFAOYSA-N 294.310 3.359 0 50 CGAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 17976067 HUIWNERYLYBKBX-RYUDHWBXSA-N 297.276 3.385 0 50 CGAA CCCCOc1ccc(CN2CCN(CC)CC2)cc1 19633542 NPAULTDWEBGYBH-UHFFFAOYSA-N 276.424 3.003 0 50 CGAA Cc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)O)c1 194159 URGWRNBCRBUWRI-INIZCTEOSA-N 297.354 3.442 0 50 CGAA C=CC(=O)NC[C@@H]1C[C@]12CCC(C)(C)c1ccccc12 1776000035 WDXKGSVNEHTIAR-SCLBCKFNSA-N 269.388 3.318 0 50 CGAA C[C@@H]1c2ccccc2CN1c1ncc(Br)cn1 253417680 HGLYSEALKDCQAP-SECBINFHSA-N 290.164 3.320 0 50 CGAA Cc1c[nH]nc1CNc1ncc(C(F)(F)F)cc1Cl 716503623 CLEUCVZDGFWHOF-UHFFFAOYSA-N 290.676 3.397 0 50 CGAA CN[C@H](C)c1cn(-c2ccccc2-c2ccccc2)nn1 2325840741 NXJOMYJLOKPCRV-CYBMUJFWSA-N 278.359 3.215 0 50 CGAA C[C@@H]1Cn2c(nnc2-c2ccccc2Cl)S1 99490 UBAUYSRGHYYMDQ-SSDOTTSWSA-N 251.742 3.093 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccccc1C 271691 IPZHXRYMNBOKNA-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA O=C(O)Cn1c(SCc2ccccc2)nc2ccccc21 322377 MRSJYQOUPBHILP-UHFFFAOYSA-N 298.367 3.413 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2cccnc2)c(C)c1 364857 DQXNTALFBZPDJC-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA C[C@@H]1CCCCN1CCCOC(=O)c1ccccc1 2034888 YQKAVWCGQQXBGW-CQSZACIVSA-N 261.365 3.108 0 50 CGAA in-man CCOc1ccc(Cl)cc1CNCc1cccnc1 4413453 YIVROHZVUVSXJU-UHFFFAOYSA-N 276.767 3.424 0 50 CGAA Cn1cc(Cc2nc(C(C)(C)C)no2)c2ccccc21 225556245 KYOYQOOELKKRMO-UHFFFAOYSA-N 269.348 3.450 0 50 CGAA Cc1ccc(CN(C)C(=O)c2cc3sccc3[nH]2)o1 67561153 PLGCTRYZNXIZAD-UHFFFAOYSA-N 274.345 3.403 0 50 CGAA O=C(c1ccccc1)c1c(O)ccnc1C(F)(F)F 22340398 BPZTZYFIZDJUKL-UHFFFAOYSA-N 267.206 3.037 0 50 CGAA CC(C)C[C@H](CCO)CNC(=O)N1CC[C@@H]2CCCC[C@H]21 230094552 AIHGEMXPEPDDJL-HRCADAONSA-N 296.455 3.005 0 50 CGAA Cc1ncc(CNc2ccc(-c3ccccc3)cn2)n1C 32593281 KTBZCXWCQXFMJS-UHFFFAOYSA-N 278.359 3.403 0 50 CGAA S=C1N(Cc2ccccc2)CCN1Cc1ccccc1 39416207 LORJYFSOIBSBAA-UHFFFAOYSA-N 282.412 3.289 0 50 CGAA CC1(C)CN(C(=O)c2ccccc2-n2cccn2)[C@@H]1C1CC1 335816522 OXUAXCLCCMBGRC-MRXNPFEDSA-N 295.386 3.133 0 50 CGAA C[C@H]1CC(NC(=O)c2ccc(N(C)C)c(F)c2)C[C@H](C)C1 606818992 JUTDAZIJHLQJFX-VXGBXAGGSA-N 292.398 3.446 0 50 CGAA CC(C)c1nccc(C(=O)N[C@H]2CCc3ccccc32)n1 426444841 BWIMGSLNAGWARQ-AWEZNQCLSA-N 281.359 3.017 0 50 CGAA COc1ccc(C(=O)c2sc3nc(C)ccc3c2N)cc1 44922232 MWPAHCSGUVFHNV-UHFFFAOYSA-N 298.367 3.427 0 50 CGAA CC[C@H](NC(=O)c1cncc(F)c1)c1nc(C)c(C)s1 426397354 HHJGEPBORAOPBN-LBPRGKRZSA-N 293.367 3.175 0 50 CGAA Cc1ccc(N[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 95482933 ATPBJMLEALQKOP-MRXNPFEDSA-N 294.354 3.047 0 50 CGAA aggregator CCOC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 242522170 IJZLGNAFMMIBGY-UHFFFAOYSA-N 280.327 3.261 0 50 CGAA O=C1N[C@H]2CCCC[C@@H]2N1Cc1ccccc1Cl 601009086 LVIZLOZXRWBAEH-STQMWFEESA-N 264.756 3.176 0 50 CGAA COc1ccc(-c2ccc([C@H](C)N3CCOCC3)cc2)cn1 534639477 CYESMVCWHYPWRR-AWEZNQCLSA-N 298.386 3.150 0 50 CGAA COc1cccc(C)c1C(=O)NCCCC[C@@H]1CCCO1 824795543 GLQIEYMAHRFVIB-CQSZACIVSA-N 291.391 3.083 0 50 CGAA CCCSc1ccc(NC(=O)c2[nH]cnc2C)cc1 952968348 LLVQHLQAHAUQBP-UHFFFAOYSA-N 275.377 3.473 0 50 CGAA O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(O)cc1F 165399621 YADJBLDPFSOUMQ-UHFFFAOYSA-N 297.289 3.174 0 50 CGAA Cc1c(C(F)(F)F)nn(C)c1NC(=O)c1ccsc1 186095038 IMIWTLJABVBZEO-UHFFFAOYSA-N 289.282 3.061 0 50 CGAA Cc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)ccc12 373980 LTIOVMWCBSGNPA-UHFFFAOYSA-N 274.316 3.095 0 50 CGAA CCN1CCCC[C@@H]1CNc1ncnc2ccc(C)cc12 301528131 IQGAXUQNKTWEJJ-CQSZACIVSA-N 284.407 3.225 0 50 CGAA CC(C)(C)c1ccc(/C=C/C(=O)NC[C@H]2CCCO2)cc1 301855 HMHPZCYOSXANSJ-YCABEKBOSA-N 287.403 3.293 0 50 CGAA C[C@]12C[C@H]1CN(c1nnc(-c3ccccc3)s1)C2 1800410345 QRGAIIZKDNMQEK-SMDDNHRTSA-N 257.362 3.051 0 50 CGAA Cc1nn(Cc2nc(-c3ccccc3)no2)c(C)c1Cl 6703117 FZWVTTBVORMGNT-UHFFFAOYSA-N 288.738 3.252 0 50 CGAA COc1cc(Cc2ccc(OC)c(Cl)c2)ccn1 1772809396 AJECVRAAUQETTK-UHFFFAOYSA-N 263.724 3.343 0 50 CGAA C[C@@H]1CN(CC2CC2)Cc2cc(Cl)ccc2O1 14991604 FQSRCBKHYACOTB-SNVBAGLBSA-N 251.757 3.333 0 50 CGAA O=C(Nc1cccc(Br)c1)c1ccoc1 19474999 QYSJEZWAURFLKL-UHFFFAOYSA-N 266.094 3.294 0 50 CGAA Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1 19781922 MEBAESOWIAQEAW-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA Cc1c(CO)c2ccccc2n1C(=O)OC(C)(C)C 2563747 KAEXNZCDBTXDKC-UHFFFAOYSA-N 261.321 3.225 0 50 CGAA in-vitro CC(C)n1cc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)cn1 563170752 SQGZGYXJGKIPAN-UHFFFAOYSA-N 299.374 3.430 0 50 CGAA Nc1ncccc1NCc1cccc(Br)c1 35269695 LGGVQNRLJWKCOF-UHFFFAOYSA-N 278.153 3.038 0 50 CGAA in-vitro C[C@@H](N[C@H](CC1CCC1)c1ccccc1)c1cnnn1C 863982497 PDSUKOBMJJSWLS-CZUORRHYSA-N 284.407 3.397 0 50 CGAA CC(C)[C@@H]1C[C@@](N)(C(=O)Nc2cccnc2)c2ccccc21 952879482 ITYDTUAFQNACFK-YJBOKZPZSA-N 295.386 3.018 0 50 CGAA CC(C)c1ccccc1[C@H](C)Nc1cc(C(=O)O)ncn1 1875354424 VNQBXIWSXYZOJX-NSHDSACASA-N 285.347 3.471 0 50 CGAA Cc1cnn(C[C@@H](C)N[C@@H](C)c2ccc(C(F)F)nc2)c1 888101217 UTRWPNDKDDEURR-NEPJUHHUSA-N 294.349 3.263 0 50 CGAA O=C(O)Cc1ccccc1CN1CC[C@@H]2CCCC[C@@H]21 162838244 UKQUPEWRABEGLL-BBRMVZONSA-N 273.376 3.078 0 50 CGAA Brc1cccnc1Sc1ccccn1 335080 AKZKEMQICCLBEM-UHFFFAOYSA-N 267.151 3.390 0 50 CGAA Cc1cc(C)c(C(=S)SCC(=O)O)c(C)c1 330115 IBKWGFQWUYWPIT-UHFFFAOYSA-N 254.376 3.105 0 50 CGAA Cc1ccc(NC(=O)NC(=O)c2ccccc2)cc1F 81847 VTGVHRDNWZJRLI-UHFFFAOYSA-N 272.279 3.096 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 196132 QEAQZWVZICMZDH-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA Nc1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 285193 ROMCKSAUZWMNMO-UHFFFAOYSA-N 288.306 3.223 0 50 CGAA COc1ccc(OC(=O)Nc2ccc(F)cc2)cc1 399796 WHIAEBQQAVDUFN-UHFFFAOYSA-N 261.252 3.445 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(C)c1 469882 JBBLRGGBFJRFDQ-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA CC1CCN(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 968820 FJHWBIQXBLWHIE-YESZJQIVSA-N 297.483 3.311 0 50 CGAA CCOC(=O)c1cnc2cc(F)c(F)cc2c1Cl 1432436 NQGTXOOKGUUMFE-UHFFFAOYSA-N 271.650 3.343 0 50 CGAA O=C(Oc1ccccc1)c1cc(O)c2ccccc2c1O 2149641 XDUXGEPGVNWEBQ-UHFFFAOYSA-N 280.279 3.470 0 50 CGAA CN(C)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 2750810 SXZIQUCLTKXTBR-IRXDYDNUSA-N 280.371 3.495 0 50 CGAA CC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 2780041 IYIKQSKTEPKKFM-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA CCCCCCc1nnc(NC(=O)CCC)s1 2854130 WAULBMBKCJJXRW-UHFFFAOYSA-N 255.387 3.400 0 50 CGAA CCN(CC)CCCCOc1cccc(OC)c1 3106083 BEZDGNAXEFWODZ-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA COc1cccc(C(=O)NCc2cccc(Cl)c2)c1 3563929 DZKLVOYMXCWRRC-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA C[C@@H]1CN(C)[C@H](C)C[C@H]1OC(=O)c1ccccc1Cl 3901931 LGWYXROPIZJPDW-JTNHKYCSSA-N 281.783 3.226 0 50 CGAA CC(C)(C)NC(=O)NC12CC3CC(CC(C3)C1)C2 4075804 CEMVWFYLRWMNMG-UHFFFAOYSA-N 250.386 3.053 0 50 CGAA O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCO1 4841709 NSTFSPZUKQCIBT-MRXNPFEDSA-N 267.328 3.471 0 50 CGAA Cc1cccc(-c2noc(CNC3CCCCC3)n2)c1 6701581 OSBRZTCJDFLAKX-UHFFFAOYSA-N 271.364 3.467 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Cn2nc(C)cc2C)c(C)c1 8714401 PRXFXJPROLVUHD-CYBMUJFWSA-N 285.391 3.392 0 50 CGAA Cc1cc(N2CCC3(CCOCC3)CC2)nc(C(C)C)n1 343141771 RCOAKOZMBICHLA-UHFFFAOYSA-N 289.423 3.305 0 50 CGAA CCCc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1 9250465 FGDPYKGIUAGQEH-UHFFFAOYSA-N 296.418 3.064 0 50 CGAA Cn1nc(C(C)(C)C)c2[nH]c([C@@H]3CCOC(C)(C)C3)nc21 102422020 BNTLSRKZBTWEEM-SNVBAGLBSA-N 290.411 3.267 0 50 CGAA COc1ccccc1/C=C/CN1CCN(C(C)C)[C@@H](C)C1 65506335 XFIBKKIWHFZMPS-DYLHUKMJSA-N 288.435 3.123 0 50 CGAA CC(C)Cc1nc(-c2cccc([C@@H](C)N(C)C)c2)n[nH]1 65535571 ATBGMVUVBIGBQA-GFCCVEGCSA-N 272.396 3.293 0 50 CGAA COc1cncc(-c2ccc(-c3ccn[nH]3)cc2)c1 65386502 MVPPQZZIEKNFQP-UHFFFAOYSA-N 251.289 3.147 0 50 CGAA CCOC(=O)c1cc(C)nn1-c1ccc(Cl)cc1 34308121 ZLMFYQOLMSOSLZ-UHFFFAOYSA-N 264.712 3.011 0 50 CGAA Cc1ocnc1C(=O)Nc1c2c(cc3c1CCC3)CCC2 362367317 ZGRIDHSUYANAMG-UHFFFAOYSA-N 282.343 3.213 0 50 CGAA CC(C)CN1C[C@@H](C(=O)O)[C@H](c2ccccc2Cl)C1 34927150 TXBGPZRYVWVZTI-QWHCGFSZSA-N 281.783 3.096 0 50 CGAA Cc1oc(C(C)C)cc1C(=O)N1CC[C@H](O)CC(C)(C)C1 335057780 QUWZFAOQQQRWCE-ZDUSSCGKSA-N 293.407 3.335 0 50 CGAA O=C(C[C@H]1CCCO1)Nc1ccc(-c2ccccc2)cn1 194449317 SXANCFCVPYATEE-OAHLLOKOSA-N 282.343 3.256 0 50 CGAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)c2ccccc2n1 96141571 KBZZMZUDUVWUFB-LLVKDONJSA-N 281.315 3.097 0 50 CGAA CCCCCc1ccc(-c2ccc(=O)n(C)n2)c(F)c1F 96154111 GUIMNMXQXMREFI-UHFFFAOYSA-N 292.329 3.458 0 50 CGAA COc1ccccc1CN(C)Cc1cccc2c1OCO2 179588779 KFLMQYVJRGLYAP-UHFFFAOYSA-N 285.343 3.056 0 50 CGAA CC(C)C[C@H](C(=O)Nc1ccc(O)cc1)n1cccc1 263588334 RYAHLSFMFDICDA-OAHLLOKOSA-N 272.348 3.420 0 50 CGAA CC(C)C[C@@H]1OCCC[C@@H]1NC(=O)c1ccncc1Cl 184810699 XSALBSAKEJFTLV-KBPBESRZSA-N 296.798 3.059 0 50 CGAA CC1(C)CCC[C@H](NC(=O)c2cc(-c3cccnc3)on2)C1 276898233 INXOCICBBCSTCS-ZDUSSCGKSA-N 299.374 3.435 0 50 CGAA O=C(CCc1ccncc1)N1CCCC[C@H]1C1CCC1 585089934 VUDXZPVMXBFCEM-INIZCTEOSA-N 272.392 3.195 0 50 CGAA O=C(c1ccncc1Cl)N1CC[C@@H]1c1ccc(F)cc1 1641046381 KCEFSRCBJVMIIY-CQSZACIVSA-N 290.725 3.461 0 50 CGAA O=C(COc1ccccc1F)Nc1ccc(Cl)cc1 614171 ZMEWCFLWRYGFCO-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)[C@H]1C(C)=C1c1ccccc1 1506397069 YEYKXRJENJLBQV-INIZCTEOSA-N 295.386 3.333 0 50 CGAA COc1ccc(C)cc1-c1nc(N)nc(C)c1Cl 1506412757 ODDLVWKKXGIZRU-UHFFFAOYSA-N 263.728 3.005 0 50 CGAA Cc1cccc(Cc2nnc(NC(=O)c3ccoc3)s2)c1 1506401401 QPPNXVJPTVFOPF-UHFFFAOYSA-N 299.355 3.283 0 50 CGAA O=C(O)c1csc(Cc2ccc(Cl)cc2)n1 3883572 OSEQLEYPYMSQBU-UHFFFAOYSA-N 253.710 3.086 0 50 CGAA in-vitro CC1(C)C=Cc2cc(-c3ccccc3)oc(=O)c2O1 139743334 LFEBRDXQPYEGIM-UHFFFAOYSA-N 254.285 3.491 0 50 CGAA biogenic O=C(C1CCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1 12715241 WAOQQIYQAFENPF-HNNXBMFYSA-N 276.355 3.029 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1 13613986 HYRVBMPTSAIZOL-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA CCC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21 14950916 QSSCPVSRBVZNDY-AWEZNQCLSA-N 281.359 3.047 0 50 CGAA c1cncc(Oc2cccc(OC[C@@H]3C[N@]3CC3CC3)c2)c1 1875384141 CRRUOMRFQSJQTO-YWZLYKJASA-N 296.370 3.347 0 50 CGAA CC(=O)[C@H](C)CCc1nc([C@H]2CCS[C@@H](C)C2)no1 1875298756 MEJGJQJYIFGYFW-SCVCMEIPSA-N 282.409 3.226 0 50 CGAA C[C@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H](C)O1 23114752 XCDRWLJRLCARGF-QWRGUYRKSA-N 273.298 3.315 0 50 CGAA COc1cccc(N2CCN(Cc3cccs3)CC2)c1 55142184 MEYNMYJDYDKXIZ-UHFFFAOYSA-N 288.416 3.079 0 50 CGAA Cc1n[nH]cc1CNCc1csc(C(F)(F)F)c1 623356203 CKXZUKQQUSLJRO-UHFFFAOYSA-N 275.299 3.088 0 50 CGAA C[C@@H]1CCCN(CCCCOc2cccc(C=O)c2)C1 4841445 IQJSXRPPDZJAPZ-OAHLLOKOSA-N 275.392 3.390 0 50 CGAA CCn1c(C)nn(Cc2ccc(C3CCCCC3)cc2)c1=O 2325864722 YBLHQJNSLJGGFX-UHFFFAOYSA-N 299.418 3.469 0 50 CGAA COc1ccccc1C(=O)Oc1c(C)cc(C)cc(C)c1=O 245204 ABLABZVNAWAVKO-UHFFFAOYSA-N 298.338 3.200 0 50 CGAA CN(Cc1ccccc1)C1CCN(Cc2ccncc2)CC1 316715 PDXMZOSXVILDLH-UHFFFAOYSA-N 295.430 3.178 0 50 CGAA C[C@@H](Cc1ccccc1)C(=O)c1ccccc1C(=O)O 393355 DELFHFCCBOSSCA-LBPRGKRZSA-N 268.312 3.446 0 50 CGAA COc1ccc(C)cc1NC(=O)NCc1ccccc1 397278 AIEAPHLWLVQINE-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA Cc1cccc(OCC(=O)N[C@H](C)c2ccccc2)c1 449267 FWZAGZUFFLPAJA-CQSZACIVSA-N 269.344 3.251 0 50 CGAA Cc1cc(C)cc(NC(=O)COc2cccc(C=O)c2)c1 1050884 BJZPVYILMGDPBB-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA Fc1cccc(Cl)c1Cn1nnc2ccccc21 4487636 MXRCQHTZDQDMQU-UHFFFAOYSA-N 261.687 3.272 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)N2CCCC2)cc1Cl 4958113 AGDCXUSKFKYVQB-NSHDSACASA-N 266.772 3.071 0 50 CGAA C[C@@H](NCc1ccc2c(c1)OCCO2)c1ccccc1 6742747 VNKQZICVIXMGNS-CYBMUJFWSA-N 269.344 3.309 0 50 CGAA CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc(F)cc1 100316185 XGGBVDXMHJUCLX-OAHLLOKOSA-N 296.301 3.047 0 50 CGAA CCN1CCN(c2cc(C)c3cc4c(cc3n2)CCC4)CC1 23634095 XZCDGRVKYPUUNE-UHFFFAOYSA-N 295.430 3.174 0 50 CGAA COc1ccc([C@H](O)c2cccc(C)c2)cc1OC 4255579 VQSKPFHMJTXKEM-MRXNPFEDSA-N 258.317 3.094 0 50 CGAA CCC(CC)CN1CCN(c2nc3ccccc3o2)CC1 65393884 ZXMQWJIJIPYYSB-UHFFFAOYSA-N 287.407 3.386 0 50 CGAA C[C@@H]1Cc2ncn(Cc3ccc(C(=O)O)cc3)c2C[C@H]1C 315318614 ZQQLBOAUNCFPDQ-VXGBXAGGSA-N 284.359 3.000 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)NC1CCCCCCC1 475077 WWGAHHKLEGAQCW-ZIAGYGMSSA-N 281.396 3.107 0 50 CGAA C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@H]2O 4655082 MEHHPFQKXOUFFV-XSLAGTTESA-N 270.372 3.329 0 50 CGAA biogenic COC(=O)[C@@H](C/C=C(/C)CCC=C(C)C)C(C)=O 71772901 BSTPZJQNOMFGJU-UQTJOTSZSA-N 252.354 3.447 0 50 CGAA CCc1onc(C)c1NC(=O)c1cccc2c1CCC2 153975079 AOTMQKOSTOETCW-UHFFFAOYSA-N 270.332 3.286 0 50 CGAA Cc1nc2ccc(-c3nc(C)c(CO)s3)cc2o1 259336679 YUBLDIZANVOCRX-UHFFFAOYSA-N 260.318 3.060 0 50 CGAA CN(C)CC[C@@H]1CCCCN1Cc1ccc2[nH]ccc2c1 72407459 COEDSZUIQLVTSA-KRWDZBQOSA-N 285.435 3.474 0 50 CGAA COCCC1(C(=O)Nc2ccc(COC)cc2)CCCC1 241588249 PBFDMBBDVKLODV-UHFFFAOYSA-N 291.391 3.368 0 50 CGAA Fc1ccc(C2(CN[C@H]3CCOC3)CCCC2)cc1 88683068 HBLIVZMZYRARPD-HNNXBMFYSA-N 263.356 3.016 0 50 CGAA CCC[C@@H](C)NC(=O)N(CCOC)Cc1cccs1 426739141 YSPDYFXQNKTZFR-GFCCVEGCSA-N 284.425 3.095 0 50 CGAA Cc1ccc(-c2noc(C3(C)CCCCC3)n2)nn1 91625856 XTJLMDOPEWMYBC-UHFFFAOYSA-N 258.325 3.057 0 50 CGAA O=C(Nc1ccc2c(c1)CCC2)c1ncoc1C1CC1 292742238 UXCFPDATKSBZCE-UHFFFAOYSA-N 268.316 3.293 0 50 CGAA CC(C)c1cc(N[C@H](C)CCCC(C)(C)O)ncn1 95391194 YMBGQHCYXFFDFZ-GFCCVEGCSA-N 265.401 3.342 0 50 CGAA FC(F)c1ccc(N2CCOCC2)c(Br)c1 230548080 PCIAZCNUQDTZGD-UHFFFAOYSA-N 292.123 3.223 0 50 CGAA O=C1c2cc(Cl)ccc2-c2nc3ccccc3n21 253471681 XCMWWIXBJLDAPU-UHFFFAOYSA-N 254.676 3.359 0 50 CGAA CCn1ccc(CN2CCC[C@@H]2c2ccccc2OC)n1 252491504 LNRDKDPEMAXHDI-MRXNPFEDSA-N 285.391 3.249 0 50 CGAA CCSc1ccccc1NC(=O)c1cnn(C)c1C 952981026 KATLEOUBONMMST-UHFFFAOYSA-N 275.377 3.093 0 50 CGAA CC(C)c1noc([C@H](C)Nc2nc(-c3ccccc3)no2)n1 952983471 FLNDBRXMFSCEIS-JTQLQIEISA-N 299.334 3.416 0 50 CGAA C[C@H](NC(=O)CN1CCCCCC1)c1cc(F)cc(F)c1 952966160 DMJIFFOUOQUZPV-LBPRGKRZSA-N 296.361 3.018 0 50 CGAA C[C@@H](Nc1nnc(C(F)F)o1)c1ccc(F)cc1F 278771621 UUMUCJITTHDUSL-RXMQYKEDSA-N 275.205 3.459 0 50 CGAA Cc1noc(C)c1CNc1nnc(CC2CCCC2)o1 170592368 HQZRUWJFXGZEEU-UHFFFAOYSA-N 276.340 3.019 0 50 CGAA CCOc1ccccc1C(=O)NCC[C@@H]1CCO[C@H](C)C1 273640945 YAQHJYSORAYUBH-ZIAGYGMSSA-N 291.391 3.020 0 50 CGAA CC[C@@H](Nc1cccc(N2CCOCC2)c1)c1ccncc1 556412892 MTOWZQSIOPZHBP-GOSISDBHSA-N 297.402 3.481 0 50 CGAA CC1(C)CCC(CNC(=O)NC2CCC(CO)CC2)CC1 1614913871 RVEWWQXKDMUFBH-UHFFFAOYSA-N 296.455 3.053 0 50 CGAA CCCCCS(=O)(=O)Cc1ncc(Cl)cc1Cl 163503022 PNULHGBMOMRSMZ-UHFFFAOYSA-N 296.219 3.493 0 50 CGAA Cc1cc2cc(C(=O)N3CCC[C@H](C4(O)CC4)C3)ccc2o1 1772816205 IRTZUPOAVKJIDM-HNNXBMFYSA-N 299.370 3.118 0 50 CGAA COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1OC 12371171 RPYYTHUJKJTHOE-DHDCSXOGSA-N 282.295 3.372 0 50 CGAA biogenic CCCN1CCC(NC(=O)c2cccc3ccccc23)CC1 16603945 ZPUUWNMZJBCXOJ-UHFFFAOYSA-N 296.414 3.444 0 50 CGAA CCn1c([C@@H](C)Oc2ccc(OC)cc2)n[nH]c1=S 6490127 PBZBPPPJRPZJHC-SECBINFHSA-N 279.365 3.109 0 50 CGAA in-vitro C[C@H](NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1)c1nccn1C 585113890 PUAGTKCRSDKEQC-FRRDWIJNSA-N 277.412 3.060 0 50 CGAA Oc1cc(CN[C@H](c2ccccc2)c2ccccn2)ccn1 392674475 JWEHAUIHBCCJAF-GOSISDBHSA-N 291.354 3.061 0 50 CGAA CCOCC(=O)Nc1ccc(OCc2ccccc2)cc1 2734559 OZSXLZQHKUSEAK-UHFFFAOYSA-N 285.343 3.241 0 50 CGAA c1ccc(CSc2cc(N3CC[C@H]4C[C@@H]43)ncn2)cc1 848696861 PCSMJSNZQUXQCF-KBPBESRZSA-N 283.400 3.368 0 50 CGAA OC[C@@H](CNCc1cccs1)Cc1ccc(Cl)cc1 1875253835 DEKCTRMIBVGSTJ-CYBMUJFWSA-N 295.835 3.342 0 50 CGAA Cc1nc(C(C)C)oc1CN1CCC[C@@H]1c1cc[nH]n1 1775986409 PAFPERLDGMOUQT-CYBMUJFWSA-N 274.368 3.167 0 50 CGAA Cc1ccc2c(c1)[C@H]1C[C@@](c3ccccc3)(O2)N(C)C(=O)N1 1776006194 SNSJLJCMIOUZMS-QAPCUYQASA-N 294.354 3.327 0 50 CGAA OCc1cccc(CNc2nccc3ccccc23)c1 168748256 SBQHBFQXTXPEBY-UHFFFAOYSA-N 264.328 3.339 0 50 CGAA C[C@H](NCc1cc2ccccc2o1)c1nccn1C 182557588 YITOCWUFZUFSGC-NSHDSACASA-N 255.321 3.017 0 50 CGAA OCCN(Cc1cnc(C2CC2)s1)c1ccccc1 195577932 VNJYSHZSNPUILI-UHFFFAOYSA-N 274.389 3.019 0 50 CGAA Cc1cc(=O)c2cc(C(=O)Nc3ccccc3)ccc2[nH]1 16648342 JDMSUXHBFDSEBA-UHFFFAOYSA-N 278.311 3.089 0 50 CGAA CC[C@@H](C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1 2325849916 FLCOXTLLAFSSMZ-LLVKDONJSA-N 293.729 3.401 0 50 CGAA O=C1Cc2ccccc2[C@H](c2ccc(Cl)cc2)N1 163604 FKGZGLJTVBJZBZ-HNNXBMFYSA-N 257.720 3.102 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1 182210 TYFLHNPOKOIZSJ-UHFFFAOYSA-N 260.268 3.478 0 50 CGAA CCN1CCC(NCc2ccc(Br)cc2)CC1 277414 MGCMXHBWRAHSEB-UHFFFAOYSA-N 297.240 3.023 0 50 CGAA CCO[P@@](=O)(c1ccccc1)[C@@H](O)c1ccc(F)cc1 314834 CYFUKEROPIFLLI-QRWLVFNGSA-N 294.262 3.457 0 50 CGAA CC(C)(C)c1cnc(NC(=O)c2ccccc2O)s1 364511 ZICPDEAWYOHKCV-UHFFFAOYSA-N 276.361 3.399 0 50 CGAA O=C(O)c1ccc(NCCC(=O)c2ccccc2)cc1 446451 IORPEIOBVHHACS-UHFFFAOYSA-N 269.300 3.070 0 50 CGAA COc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1 580660 KPHKQJNWBUZGCV-UHFFFAOYSA-N 270.284 3.117 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)NCc2cccnc2)cc1 1199763 BWEONYZJKYHLKK-UHFFFAOYSA-N 298.386 3.074 0 50 CGAA Cc1ccccc1CN1C(=O)C(=O)c2cc(Cl)ccc21 2488437 LHSBRZGQTDRCFO-UHFFFAOYSA-N 285.730 3.378 0 50 CGAA CC12C[C@H](O)C(C)(c3ccccc31)c1ccccc12 3127978 ITHMRLBHNGERKM-AOCRQIFASA-N 250.341 3.377 0 50 CGAA CC(=O)N[C@H](Nc1cccc(F)c1)C(Cl)(Cl)Cl 3130012 IIYZSJHDINWMIL-SECBINFHSA-N 299.560 3.070 0 50 CGAA CCN1CCC(N2CCC[C@@H]3CCCC[C@@H]32)CC1 4022939 MCSMIHDZYAGZDX-HOCLYGCPSA-N 250.430 3.125 0 50 CGAA O=C(NCc1ccco1)NC12CC3CC(CC(C3)C1)C2 4547130 PVLMCWNVTQFSDP-UHFFFAOYSA-N 274.364 3.048 0 50 CGAA CCN(CC)C(=O)c1cccc(NC(=O)c2ccccc2)c1 4702924 MQWBMBVSAFKJIC-UHFFFAOYSA-N 296.370 3.421 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)CSCc2ccccc2)C1 6471032 MQWWOSKEKXNKJG-ZIAGYGMSSA-N 277.433 3.424 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccccc2C)cc1 6698725 MEUFENDEDNVHSP-CQSZACIVSA-N 283.371 3.424 0 50 CGAA COc1ccccc1OCCCO[C@H]1CCCCO1 225827178 AYDOYAJZQUJMHO-HNNXBMFYSA-N 266.337 3.007 0 50 CGAA c1ccc2c(c1)CCC[C@@H]2N1CCC[C@@H](Cn2cncn2)C1 247381290 VWPVAXNWDSIRGT-QAPCUYQASA-N 296.418 3.068 0 50 CGAA Cc1ccsc1-c1nccn1CC[C@@H]1CCCN1C 67821907 DSMIORDTATZMKO-ZDUSSCGKSA-N 275.421 3.404 0 50 CGAA CCCc1cnc(C)nc1-c1ccc2c(c1)OCO2 67714436 VZRLYTCDTKLRLY-UHFFFAOYSA-N 256.305 3.133 0 50 CGAA Cc1ccc(-c2c(-c3ccccc3)ncn2[C@H](C)C(N)=O)o1 65466276 BMCCGRWDFLMTHA-GFCCVEGCSA-N 295.342 3.165 0 50 CGAA Cc1ccc(Br)c(C(=O)NC(C)(C)C)c1 127321237 QGKZTZOTNJUCLA-UHFFFAOYSA-N 270.170 3.286 0 50 CGAA COCCOc1ccc(-c2nc(C)nc(C)c2C)cc1 215846154 LXHKDDXFZICOTK-UHFFFAOYSA-N 272.348 3.094 0 50 CGAA CCc1n[nH]c(-c2ccc(C)c(Br)c2)n1 129914283 FHZILAGEDHPTTA-UHFFFAOYSA-N 266.142 3.105 0 50 CGAA CCOC(=O)NCCCCCN1[C@@H](C)CCC[C@H]1C 96027363 RUCSHZZSHWNIGN-OKILXGFUSA-N 270.417 3.166 0 50 CGAA C[C@@]1(c2ccccc2)CCCN(C(=O)c2cc[nH]c2)C1 95511029 GXMIACDGDOVEQN-QGZVFWFLSA-N 268.360 3.209 0 50 CGAA Oc1cccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1 179429319 LDSKIPIIBNTOHR-QGZVFWFLSA-N 287.334 3.105 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 247243759 PQOUYGSVJAIICX-HMDCTGQHSA-N 299.414 3.028 0 50 CGAA Cc1ccc([C@H](C)CCN2CCc3nocc3C2)o1 670434397 NXGUZKFAVWAKBO-LLVKDONJSA-N 260.337 3.128 0 50 CGAA CC[C@@H](CN(CC)C(=O)c1ncccc1O)c1ccccc1 186435449 GOVVKSZCRJLBJS-AWEZNQCLSA-N 298.386 3.443 0 50 CGAA O=C(O)Cc1cc(C(F)(F)F)ccc1Br 95831101 ALPVRSDSANUSBW-UHFFFAOYSA-N 283.043 3.095 0 50 CGAA in-vitro c1cc(C2CCN(CC3CCCCC3)CC2)cnn1 1615615184 LQQUICCLLNWURE-UHFFFAOYSA-N 259.397 3.236 0 50 CGAA CCCc1cc(CNc2nc3ccccc3o2)on1 1506408917 YMWCPYVHGMUJED-UHFFFAOYSA-N 257.293 3.380 0 50 CGAA COc1cc(CNCc2ccccc2F)cc(OC)c1 4743596 JHWMRJPXHCFZMQ-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA O=C(c1cc(O)ccc1F)N1CC[C@@H]1c1ccc(F)cc1 1772704887 ISJGMVSJNLAEAX-OAHLLOKOSA-N 289.281 3.258 0 50 CGAA C[C@H]1CCCN(C(=S)Nc2ccc(F)cc2)C1 13497345 FTDBGJJOBNBGEW-JTQLQIEISA-N 252.358 3.254 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)Cc1ccc(C)cc1 14940235 KQBILGLYXNFFCT-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA CC[C@H](C)NS(=O)(=O)Cc1ccc(Cl)cc1Cl 16578154 LJDKOYDRWZJBGR-QMMMGPOBSA-N 296.219 3.211 0 50 CGAA O=c1[nH]c(=S)[nH]c2scc(-c3ccccc3)c12 18128277 KDJLLIJKLJMQID-UHFFFAOYSA-N 260.343 3.314 0 50 CGAA Cc1n[nH]c(C)c1CN(C)CCc1c(C)[nH]c2ccccc12 19112376 OSFLRJYFLVMNOJ-UHFFFAOYSA-N 296.418 3.491 0 50 CGAA Cc1cccc([C@H]2CCCCN2CCC(=O)O)c1C 225453135 HGDVYAXSCGVQGZ-OAHLLOKOSA-N 261.365 3.305 0 50 CGAA Brc1cc2c3c(c1)CCCN3CCC2 4241855 PVTRKHJBWSTNOI-UHFFFAOYSA-N 252.155 3.148 0 50 CGAA in-vitro C=CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 848979253 RHTPMOYWOSRKKA-NSHDSACASA-N 272.373 3.188 0 50 CGAA CC(C)[C@@H](NCc1nc(C(C)(C)C)co1)C1(CO)CCC1 894583223 XKVGGAYJQOXNTN-OAHLLOKOSA-N 294.439 3.249 0 50 CGAA C[C@H](CCc1ccccc1)NCCN1CCCCC1 22045040 HCARPNGFUIAUHZ-MRXNPFEDSA-N 260.425 3.083 0 50 CGAA COc1cc(CN2CCCCCC2)cc(OC)c1OC 238050 NPZYVBSVFSDDMH-UHFFFAOYSA-N 279.380 3.088 0 50 CGAA Cc1cc(C)nc(SCC(=O)Nc2ccccc2C)n1 314792 YHOSRIARZIXXKR-UHFFFAOYSA-N 287.388 3.133 0 50 CGAA CN(C)c1ccc(NC(=O)CCc2ccccc2)cc1 442922 LBESMIBYLPUDET-UHFFFAOYSA-N 268.360 3.324 0 50 CGAA O=C(Nc1nncs1)c1cc(Cl)ccc1Cl 457122 YIQRRNHNLUSYKO-UHFFFAOYSA-N 274.132 3.097 0 50 CGAA O=Cc1cc(Br)cc(Br)c1 2530981 ZLDMZIXUGCGKMB-UHFFFAOYSA-N 263.916 3.024 0 50 CGAA in-vitro CCc1ccc(CNCCc2ccc3c(c2)OCO3)cc1 2768699 BJXYDRGOWINTJB-UHFFFAOYSA-N 283.371 3.310 0 50 CGAA CCCCn1c(S)nnc1-c1ccc(F)cc1 2840275 YNILMJHJRRZXCW-UHFFFAOYSA-N 251.330 3.173 0 50 CGAA C[C@H]1C[C@@H](OC(=O)c2ccccc2Cl)[C@H](C)CN1C 3901932 LGWYXROPIZJPDW-UHIISALHSA-N 281.783 3.226 0 50 CGAA c1cc2c(cc1OCCOCCN1CCCCC1)CCC2 4868963 HTXROQLEQGMKDA-UHFFFAOYSA-N 289.419 3.057 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1F 6128527 UJJCMTIAKRIUKL-SNVBAGLBSA-N 277.270 3.371 0 50 CGAA CCCCS(=O)(=O)Nc1nc2ccc(C)cc2s1 6700027 QOEMKRSMWOZLOY-UHFFFAOYSA-N 284.406 3.147 0 50 CGAA Cc1nc2c(C)ccc(C)c2c(O)c1CN1CCCC1 8717475 BQZWQHMWENYCJT-UHFFFAOYSA-N 270.376 3.461 0 50 CGAA C[C@@H](NC(=O)c1sc2ncccc2c1N)c1ccccc1 9189621 HVQVMZSGGYDAIJ-SNVBAGLBSA-N 297.383 3.370 0 50 CGAA CN(C/C=C/c1ccco1)Cc1n[nH]c2c1CCCCC2 67678313 RQGSTTLHCOTHDK-FNORWQNLSA-N 285.391 3.417 0 50 CGAA COCC[C@@H]1CCCCN(Cc2cn(C(C)C)nc2C)C1 253432217 XDGQXGMXYAEHSB-INIZCTEOSA-N 293.455 3.411 0 50 CGAA C=Cn1cc(-c2nc(-c3ccc(OCC)cc3)c[nH]2)cn1 65381965 HNAKQTHEMCYZAI-UHFFFAOYSA-N 280.331 3.439 0 50 CGAA COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 39296 LLLIKVGWTVPYAL-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1 57681 OGURJSOPVFCIOO-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro CC(=O)Nc1ccc(Oc2ccccc2C=O)cc1 1389797 VCPGKMNMRUOOML-UHFFFAOYSA-N 255.273 3.250 0 50 CGAA O=C(Cn1c(-c2cccs2)nc2ccccc21)NC1CC1 32498013 RIRZTRYOCSSXDE-UHFFFAOYSA-N 297.383 3.043 0 50 CGAA O=C(NCCOc1ccccc1Cl)c1cccs1 72119305 NXIXUBJTOPVUAJ-UHFFFAOYSA-N 281.764 3.210 0 50 CGAA CN(C)C(=O)c1ccc(-c2ccnc3c2ccn3C)s1 72421413 XGDAFCBIBXKPRB-UHFFFAOYSA-N 285.372 3.004 0 50 CGAA Cc1ccc(N[C@@H](c2cccnc2)c2nc[nH]n2)cc1Cl 340312952 BYSUAJVHZSTYII-AWEZNQCLSA-N 299.765 3.363 0 50 CGAA Cc1ccc2ncc(CN[C@H]3CCC[C@@H]3CCO)cc2c1 411654241 XIAQNAZUSSTQOD-WBVHZDCISA-N 284.403 3.184 0 50 CGAA CC(C)[C@@H]1N(C(=O)Nc2ccncn2)CC12CCCCC2 333864958 NUYSIPMRJMHMSH-AWEZNQCLSA-N 288.395 3.299 0 50 CGAA O=C(CC1CC1)N1CCC[C@@H]1/C=C/c1ccccc1 378590225 GVXCSBQSBDPTBK-SIFUEBAJSA-N 255.361 3.491 0 50 CGAA FC(F)(F)[C@@H]1CN(c2ccnc3ccccc23)CCO1 71748239 NQOQJHMKSYCFGX-ZDUSSCGKSA-N 282.265 3.002 0 50 CGAA CC1(C)CCCC/C1=C/C(=O)NCC[S@@](=O)C(C)(C)C 131786187 SVOISFINFQCBQU-CBUFDYBVSA-N 299.480 3.176 0 50 CGAA O=C(c1cccc2c1CCCC2)N1CC[C@H](O)CC12CCC2 335074690 PRHKALIIPORHOK-HNNXBMFYSA-N 299.414 3.085 0 50 CGAA CCC(CC)N1CCC(n2cc(CC(C)C)nn2)CC1 48121786 BOSFPJJBTNTVCI-UHFFFAOYSA-N 278.444 3.302 0 50 CGAA Oc1cc(Br)ccc1OC(F)(F)F 85471749 GJWAGGWLHRHYOE-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA in-vitro Cc1cc(CNC(=O)CC[C@H](C)N2CCCC2)ccc1F 426739000 GBAAUCITWNZAEJ-AWEZNQCLSA-N 292.398 3.015 0 50 CGAA CC[C@@H](NC(=O)Cc1ccc(C(C)C)cc1)C1CC(O)C1 220337985 CLCMDRDBZKXIBK-OFLPRAFFSA-N 289.419 3.018 0 50 CGAA CCCCn1nc(-c2ccco2)nc1C1CCOCC1 96147850 IFVQBLNCDGMHDU-UHFFFAOYSA-N 275.352 3.232 0 50 CGAA Cc1ccc(-c2noc(-c3cccc4cnccc34)n2)nn1 95520349 AQVHIHFHTKCWSI-UHFFFAOYSA-N 289.298 3.050 0 50 CGAA CC/C=C/CC(=O)N(C)Cc1cccc(CN(C)C)c1 252499979 SKUDUBZQDPMRHN-VOTSOKGWSA-N 274.408 3.063 0 50 CGAA COc1c(F)ccc(Br)c1Br 263624265 OVHNQFOKRBLNRO-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA Cc1c(CNC(=O)[C@H](C)OC(C)C)oc2ccccc12 299757715 AMQPLDSMCBDDNA-LBPRGKRZSA-N 275.348 3.171 0 50 CGAA C/C(=C\C(=O)NC[C@H]1CCO[C@@H](C)C1)c1ccccc1 222099208 TWUMLASGDCGCJZ-CMOQBRTCSA-N 273.376 3.021 0 50 CGAA Cc1cc(Cl)c(C(=O)O[C@@H]2C(=O)OCC2(C)C)cc1C 170617257 ZHFMPPGZIHAANL-GFCCVEGCSA-N 296.750 3.065 0 50 CGAA O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12 548143548 YKKAENGKNYICPH-UHFFFAOYSA-N 266.300 3.055 0 50 CGAA Cc1cccc2c1OCC[C@@H]2NC(=O)c1cc(Cl)c[nH]1 190643224 YTURPPTXUQSKTB-LBPRGKRZSA-N 290.750 3.230 0 50 CGAA CC(C)c1nn(C)cc1-c1noc(CCCC2CC2)n1 644588687 QSAQAJSCRBGHEW-UHFFFAOYSA-N 274.368 3.326 0 50 CGAA CCc1nccn1C[C@@H](C)NCCn1ccc2ccccc21 1506429677 SVXASPWVFUBTOE-OAHLLOKOSA-N 296.418 3.079 0 50 CGAA Cc1ccc(C)c(OC[C@@H]2CC3CCN2CC3)c1C 1857694405 AOOUAPJZCZQAJD-INIZCTEOSA-N 259.393 3.475 0 50 CGAA CC(C)c1csc(-c2nccn2[C@@H]2CC[C@H](N)C2)n1 1857709591 HGHVDDDMUUJSSF-WDEREUQCSA-N 276.409 3.182 0 50 CGAA COc1cc(CNCc2cccc(F)c2)cc(OC)c1 4997071 SPUDEXCLFPQGEO-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 17976063 IXRLEZPGACZDIB-RYUDHWBXSA-N 295.260 3.161 0 50 CGAA COc1ccccc1CNCCc1ccc(F)cc1 19720458 WNKZJDVIRPJSLD-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA Cc1sc2ncn([C@H](C)Cc3cccnc3)c(=O)c2c1C 200485672 SAPXYCVNHJRLMD-SNVBAGLBSA-N 299.399 3.274 0 50 CGAA CCCC[C@H](C)C(=O)N[C@@H](c1nccc(C)n1)C1CC1 241470661 NWWMBUBDFFMHFP-SMDDNHRTSA-N 275.396 3.179 0 50 CGAA C[C@H]1CC[C@@H](N(C=O)Cc2c[nH]nc2-c2ccsc2)C1 1875324859 DPIJEEKXVBTFOU-SMDDNHRTSA-N 289.404 3.285 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H]2CCOC23CCCCC3)on1 888306137 SIPQEVFYHKKXJJ-CQSZACIVSA-N 292.379 3.020 0 50 CGAA CC(=O)Nc1cc2ccc(-c3ccccc3)nc2sc1=O 2049513528 JLKXLEAZWJIRTD-UHFFFAOYSA-N 296.351 3.282 0 50 CGAA c1ccc2[nH]c(SCCc3cncs3)nc2c1 1458788201 DEVXETYNZRFVIU-UHFFFAOYSA-N 261.375 3.354 0 50 CGAA CCC[C@@H](C)NS(=O)(=O)c1c(C)cc(C)cc1C 30361 QISAWUNBCUVJIV-CYBMUJFWSA-N 269.410 3.079 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2COc3ccccc3O2)c(C)c1 121195 RBRWVDUSJVEWBD-MRXNPFEDSA-N 297.354 3.390 0 50 CGAA COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1O 188100 FOALAHSBSSUICF-QGZVFWFLSA-N 294.354 3.117 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1 444714 YZXHELPHBYSJFP-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA CC(=O)CC(=O)Nc1ccc(OCc2ccccc2)cc1 449451 SMRQMSOIFBONIH-UHFFFAOYSA-N 283.327 3.183 0 50 CGAA Cc1cc(C)n(-c2ccc(C(=O)OC(C)C)cc2)n1 464990 DINYEWWUIROEMY-UHFFFAOYSA-N 258.321 3.054 0 50 CGAA S=C(c1cccc(Oc2ccccc2)c1)N1CCOCC1 472405 MPTPSFAXQBEANX-UHFFFAOYSA-N 299.395 3.487 0 50 CGAA Cc1ccc(C)n1NC(=O)c1ccccc1Br 616513 KCASDQSHCSIWOR-UHFFFAOYSA-N 293.164 3.251 0 50 CGAA Cc1ccc(C(=O)c2[nH]c3ccccc3c2C(=O)O)cc1 2510914 HRELBIXQISCCSH-UHFFFAOYSA-N 279.295 3.406 0 50 CGAA Cc1ccc(C(=O)NCc2ccccc2)c(F)c1F 2852829 VUTJNIPUDBWOLU-UHFFFAOYSA-N 261.271 3.203 0 50 CGAA CCCCNCCOCCOc1c(C)cccc1Cl 2981098 LWBXPGOYMLGZSW-UHFFFAOYSA-N 285.815 3.434 0 50 CGAA CCCCN(CC)C(=O)/C=C/c1ccc2c(c1)OCO2 2991966 UDPXZSLVOWZPHA-VQHVLOKHSA-N 275.348 3.077 0 50 CGAA O=C(CCCc1ccccc1)Nc1ccc(O)cc1C(=O)O 6596762 GOONJWIHBNAPKE-UHFFFAOYSA-N 299.326 3.052 0 50 CGAA COc1ccc(Cl)cc1NC(=O)Nc1ccccn1 6698380 KOEHHAMUAJCSMH-UHFFFAOYSA-N 277.711 3.388 0 50 CGAA Cc1ccc(NC(=S)Nc2ccc(F)cc2)nc1 7143511 YMQXGOZUNSRQIU-UHFFFAOYSA-N 261.325 3.338 0 50 CGAA CCc1cccc(C)c1NC(=O)CN1C[C@@H](C)C[C@H](C)C1 7788155 OHRNAQCRXSLRFU-KBPBESRZSA-N 288.435 3.474 0 50 CGAA CC[C@H](Oc1ccccc1OC)C(=O)NCc1ccccc1 8498768 HNGUEBBKELEITP-HNNXBMFYSA-N 299.370 3.169 0 50 CGAA O=C([C@@H](F)C(F)(F)F)N(Cc1ccccc1)C1CC1 225471426 XLSZAUUSNDRDPC-LLVKDONJSA-N 275.245 3.078 0 50 CGAA Cc1nccc(NC(=O)[C@H]2CC(C)(C)Oc3ccccc32)n1 415184567 HWLRIPOTMDKINU-ZDUSSCGKSA-N 297.358 3.068 0 50 CGAA N=c1c2c3c(sc2nc2n1CCCCC2)CCCC3 100365605 XPQWMGWXYPBSTH-UHFFFAOYSA-N 273.405 3.182 0 50 CGAA CCOc1ccccc1N1CCN(Cc2ccoc2)CC1 55543198 WJVQJBULJXBVIC-UHFFFAOYSA-N 286.375 3.001 0 50 CGAA Cc1ccc2c(=O)n([C@H](C)Cc3ccccn3)cnc2c1C 32592949 INYXWGPFVKLZLS-CYBMUJFWSA-N 293.370 3.212 0 50 CGAA OCc1cccnc1Sc1ccccc1Cl 168680 QKJRUHFQCBPDMG-UHFFFAOYSA-N 251.738 3.379 0 50 CGAA CC(C)(C)CC(=O)Nc1nnc(C(C)(C)C)s1 279606 CGYYMYCUFYUYPH-UHFFFAOYSA-N 255.387 3.210 0 50 CGAA C[C@@H]1CCc2onc(C(=O)Nc3ccc(Cl)cn3)c2C1 2805543 UAYYGFHGLPMADQ-MRVPVSSYSA-N 291.738 3.100 0 50 CGAA CCCn1cc(CN(CC)[C@@H]2CCOC(C)(C)C2)cn1 356233474 BNSNCTOLHAZQAT-OAHLLOKOSA-N 279.428 3.073 0 50 CGAA c1cc([C@H]2CCCO2)sc1CN1CCSCC1 216061862 HVGBKXJFCDEHAC-GFCCVEGCSA-N 269.435 3.148 0 50 CGAA CCCn1ncc(CN2CCC[C@]3(CCCO3)CC2)c1C 215822961 ZDFBGLFOADTADO-KRWDZBQOSA-N 291.439 3.137 0 50 CGAA Oc1ccc2c(c1)[C@@H](NCc1nccs1)CCC2 236598801 MKIDJKHEIPSPRT-ZDUSSCGKSA-N 260.362 3.016 0 50 CGAA COc1ccc(Cl)cc1CN(C)C(=O)C1CC=CC1 77734340 SZXORUZODSRJBA-UHFFFAOYSA-N 279.767 3.273 0 50 CGAA Cc1ccc(NCCCn2ccnc2-c2ccncc2)nc1 77503940 PBPWXASDRBRMSZ-UHFFFAOYSA-N 293.374 3.151 0 50 CGAA CCc1[nH]ccc1C(=O)N[C@H](C)c1ccc(F)cc1F 285167793 YRNRFSGKDOCHBM-SECBINFHSA-N 278.302 3.346 0 50 CGAA CCOc1ccnc(-c2ccc(OC(C)C)cc2)n1 426726899 OJINPWRFDULZLY-UHFFFAOYSA-N 258.321 3.330 0 50 CGAA O=C(N[C@H]1COc2ccccc21)c1ccc2ccccc2n1 194854099 LSSGRVLWKHDGDZ-INIZCTEOSA-N 290.322 3.098 0 50 CGAA COCCNCCOC(c1ccccc1)c1ccccc1 96026372 CMGISLHRSGRBFL-UHFFFAOYSA-N 285.387 3.029 0 50 CGAA COC1CCN(c2ccc(Br)cc2)CC1 148661950 RAEPAVKSPQMWOD-UHFFFAOYSA-N 270.170 3.064 0 50 CGAA COC1=N[C@@H]2Nc3ccccc3N(C)[C@H]2[C@H]1c1ccccc1 248023424 KESBYWNFDZROSE-IKGGRYGDSA-N 293.370 3.085 0 50 CGAA COC(=O)Cc1cc(Cl)c(OC(F)F)cc1Cl 263625125 WZIOWEZWPHAVQU-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA CCn1ncc(C)c1NC(=O)c1sccc1Cl 618438736 XUCKVPRZHJFTFD-UHFFFAOYSA-N 269.757 3.179 0 50 CGAA COc1ccc2cc(NC(=O)[C@H](C)n3cccc3)cnc2c1 575443228 MJLMAFVGVAPXNE-LBPRGKRZSA-N 295.342 3.245 0 50 CGAA CN(Cc1cc2ccccc2s1)C[C@H]1CCC(=O)O1 670449510 DYIHZNYARFWDGS-GFCCVEGCSA-N 275.373 3.039 0 50 CGAA COc1ccc(Cl)cc1CN1CCCN2CCC[C@H]2C1 241961276 UQYAGKNGQSNHEO-HNNXBMFYSA-N 294.826 3.019 0 50 CGAA COc1cc(F)cc(-c2ccc(C(=O)O)c(F)c2)c1 85477133 HCSMPIWFTAVDJH-UHFFFAOYSA-N 264.227 3.339 0 50 CGAA in-vitro C[C@H](C[C@H](O)c1ccc(F)cc1)NC1CCSCC1 170057699 QTHQSRZSGQMOFL-ABAIWWIYSA-N 283.412 3.123 0 50 CGAA Cc1ccc(-c2n[nH]cc2CN(C)CCc2ccncc2)o1 170594887 GEHXCVNMNNCTLR-UHFFFAOYSA-N 296.374 3.048 0 50 CGAA O=C(NCC1CC(F)(F)C1)N[C@@H]1CCc2ccc(F)cc21 574621317 DQVQZEHTNIRYCK-CYBMUJFWSA-N 298.308 3.158 0 50 CGAA C[C@H]1CN(Cc2csc(-c3ccco3)n2)[C@@H](C)CO1 220367439 XBDJWTCRIZYDHE-QWRGUYRKSA-N 278.377 3.012 0 50 CGAA Cc1csc2c(N[C@H]3CCN4CCCC[C@H]34)ncnc12 225495243 ZBJJKDBAYXJICJ-NWDGAFQWSA-N 288.420 3.038 0 50 CGAA C[C@@H]1CCc2c(C(=O)Nc3ccon3)csc2C1 13746695 ILOAPIZYKOSZSK-MRVPVSSYSA-N 262.334 3.113 0 50 CGAA CCCN1CCN(C(=O)c2cccc3ccccc23)CC1 16579952 BNSUHOAGKSVBIX-UHFFFAOYSA-N 282.387 3.008 0 50 CGAA CC[C@@H](C)NC(=O)C1CCN(Cc2cccc(C)c2)CC1 16606467 IEABTCNVQWOLJQ-OAHLLOKOSA-N 288.435 3.122 0 50 CGAA Cc1cc(C[C@@H](C)Nc2ccc(C(F)(F)F)cn2)n[nH]1 225590760 RMSDANNPRXXMSB-MRVPVSSYSA-N 284.285 3.175 0 50 CGAA Cc1c(C(=O)N2CC[C@@H]2c2ccc(F)cc2)ccn1C 618046096 RMCDNIZPGUQMHC-OAHLLOKOSA-N 272.323 3.060 0 50 CGAA Cc1ccc2nc(C)cc(NC(=O)c3ccncc3)c2c1 13688639 AEJCSRHYAOLGBD-UHFFFAOYSA-N 277.327 3.499 0 50 CGAA C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@@H]1C(=O)O 390791377 CFWRWMWEAYZHPX-IEBWSBKVSA-N 295.382 3.161 0 50 CGAA Cc1nnc(CN(C)Cc2ccccc2Cl)s1 271478989 XCVABLHEHNCQKG-UHFFFAOYSA-N 267.785 3.132 0 50 CGAA CN(C)CCOC(c1ccccc1)c1ccccc1 20244 ZZVUWRFHKOJYTH-UHFFFAOYSA-N 255.361 3.354 0 50 CGAA endogenous,fda COc1cc2c(C(=O)O)c(C)oc2cc1Br 58330 OYGKLLHUCLEHTG-UHFFFAOYSA-N 285.093 3.211 0 50 CGAA biogenic O=c1[nH]cnc2scc(-c3ccccc3Cl)c12 87466 ZGTUWZQRQNPASB-UHFFFAOYSA-N 262.721 3.305 0 50 CGAA Fc1cc(Br)cc2c(Cl)ncnc12 133167314 UGSXXGHWEGCZAG-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA Cc1ccc(C)c(NC(=O)NCc2cccnc2)c1 396751 UJZOCTBKJSWLCI-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA O=C(Nc1ccc(Br)cc1F)C1CCC1 3258273 GQNIGYXBAKQZRC-UHFFFAOYSA-N 272.117 3.327 0 50 CGAA Cc1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1 3531645 KQFGBIKILUREDQ-UHFFFAOYSA-N 294.310 3.402 0 50 CGAA CC1=N[C@@](O)(C23CC4CC(CC(C4)C2)C3)[C@H](C)S1 4141065 CDCNFGGNCPVMJS-MQOWOMBJSA-N 265.422 3.445 0 50 CGAA Cc1cc(C)cc(-n2cnc3cc(C(=O)O)ccc32)c1 4638837 USXZQTYGSRMWQJ-UHFFFAOYSA-N 266.300 3.341 0 50 CGAA O=C(Nc1ccccn1)c1ccc2ccccc2c1O 4708917 AHDNTEHUSMILBP-UHFFFAOYSA-N 264.284 3.193 0 50 CGAA Cc1cc(C)nc(NC(=O)c2ccc(Cl)s2)n1 4749245 CSKDEYBAIURZHO-UHFFFAOYSA-N 267.741 3.061 0 50 CGAA CN(C)c1ccc(-c2nnc(S)n2-c2ccccc2)cc1 6533591 GKMMMSWRDCJDSC-UHFFFAOYSA-N 296.399 3.289 0 50 CGAA CN(Cc1nc(C2CCCCC2)no1)[C@H]1CCSC1 225502945 ABAQZEUGFJRIRV-LBPRGKRZSA-N 281.425 3.055 0 50 CGAA Cc1ccccc1CNC(=O)[C@H](C)Oc1ccccc1 9314565 YCTVXNFEWIVQER-AWEZNQCLSA-N 269.344 3.079 0 50 CGAA CCCc1cnc(C)nc1-c1ccc(C(=O)O)s1 67896441 XLPPYIUHAIBJQF-UHFFFAOYSA-N 262.334 3.164 0 50 CGAA CO[C@](c1ccccc1)(c1nc(C2CC2)n[nH]1)C(F)(F)F 65398054 YJQRKVFMENJDMK-CYBMUJFWSA-N 297.280 3.134 0 50 CGAA Cc1noc(C)c1Cc1nc(C2CC2)nn1-c1ccccc1 65374040 VWWFEHKFLXDKAT-UHFFFAOYSA-N 294.358 3.340 0 50 CGAA COc1ccc(C(=O)Cc2ccccc2)cc1OC 42738 PCHUBNOSEWYQAT-UHFFFAOYSA-N 256.301 3.129 0 50 CGAA biogenic CN(C)c1ccc(CN2CC[C@@H](c3ccc(F)cc3)C2)cn1 215408150 LNXSTAZHGVZVIQ-MRXNPFEDSA-N 299.393 3.276 0 50 CGAA CCOC(=O)c1c(C(F)(F)F)nc2ccc(Cl)cn12 4024818 IPBOOGRUZIRYPJ-UHFFFAOYSA-N 292.644 3.183 0 50 CGAA Cc1cc(NC(=O)c2ccco2)n(Cc2ccccc2)n1 4745005 DQKKNGAQHOPZDV-UHFFFAOYSA-N 281.315 3.085 0 50 CGAA CCO[C@@H](c1ccc(C)cc1)c1noc(-c2cc(C)[nH]n2)n1 357669845 VSNKJWKRIUCFLR-AWEZNQCLSA-N 298.346 3.202 0 50 CGAA Cc1ccc2oc(C(=O)NCCc3ccncc3)c(C)c2c1 76949806 OYNNSQPVQMUCAN-UHFFFAOYSA-N 294.354 3.417 0 50 CGAA COC[C@@H]1CCCN1Cc1cn[nH]c1-c1cc(C)ccc1C 215419218 WFNJYVFKCWWZMD-INIZCTEOSA-N 299.418 3.304 0 50 CGAA Cc1ccoc1C(=O)N[C@@H]1CCN([C@H](C)c2ccccc2)C1 242339117 ZFAMIJAOYNIUAO-GDBMZVCRSA-N 298.386 3.153 0 50 CGAA Cn1cc(N[C@@H]2CCSc3ccc(F)cc32)cn1 157323641 FBXYHKQOAOVMRB-GFCCVEGCSA-N 263.341 3.208 0 50 CGAA Cc1nnc(SC(=O)c2ccc(Cl)cc2)s1 71766540 VPFIVOMZVJPNDD-UHFFFAOYSA-N 270.766 3.432 0 50 CGAA CC(C)(C)c1nc(CN2CC[C@@]3(CCCOC3)C2)cs1 375296466 QUXLWNFRXBGYDO-INIZCTEOSA-N 294.464 3.443 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@@H]1OCC[C@@H]1C(C)C 288021313 CBODTOSOGFORBJ-UKRRQHHQSA-N 261.365 3.303 0 50 CGAA CO[C@@H](C)c1cccc(-c2nccnc2N2CCCC2)c1 426380336 FXXDXRFVIMBBDR-ZDUSSCGKSA-N 283.375 3.451 0 50 CGAA O=C(NC[C@@H]1C[C@H]1c1ccccc1)c1ocnc1C1CC1 294646171 RINQMZQKNOGGAH-KBPBESRZSA-N 282.343 3.086 0 50 CGAA CNC(=O)COc1ccc(-c2cccc([C@@H](C)OC)c2)cc1 96131094 AGJCAGWROBCLSZ-CYBMUJFWSA-N 299.370 3.186 0 50 CGAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 239403335 RUEMPCKZEVNWRE-ICCXJUOJSA-N 275.735 3.042 0 50 CGAA c1ccc([C@H](CN2CCCCC2)c2cnccn2)cc1 96027012 MFDPBKCOEAPNNC-INIZCTEOSA-N 267.376 3.094 0 50 CGAA Cc1ccc(CN2CCC[C@]3(CCOC3)C2)s1 95387218 BIGVRJKCOOTHMJ-AWEZNQCLSA-N 251.395 3.059 0 50 CGAA Cn1c(-c2ccccc2)ccc1-c1nc([C@H]2CCOC2)no1 96166318 WXECDHSMXHGHNB-ZDUSSCGKSA-N 295.342 3.246 0 50 CGAA CCN(CC)c1cc(N2CCc3ccccc3C2)nc(C)n1 242829864 FPSWCEQHVFRMHR-UHFFFAOYSA-N 296.418 3.194 0 50 CGAA CC[C@@H](Nc1cc(C(F)(F)F)ccn1)[C@H]1C[C@@H](O)C1 244707861 KIVDLXJTRCQERE-DVVUODLYSA-N 274.286 3.062 0 50 CGAA CCC[C@@H]1CCCCN1Cc1cc(C(N)=O)cs1 184233703 ZBUVMLBJLONKOB-GFCCVEGCSA-N 266.410 3.002 0 50 CGAA Clc1ccc(C2(N[C@H]3CCCOC3)CC2)cc1 534651535 SMLHQVWSLHIRPH-ZDUSSCGKSA-N 251.757 3.098 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1C(=O)NCC(C)(C)N1CCCC1 584893105 PGHQOQPZQCCYKD-QGZVFWFLSA-N 298.430 3.081 0 50 CGAA O=C(Cc1ccncc1)N1CC[C@H](C2CCCCC2)C1 584886410 LHMKZTYFJCKMSL-INIZCTEOSA-N 272.392 3.053 0 50 CGAA C[C@@H]1CCC[C@@H](C)N(C(=O)NCc2ccc(O)cc2)C1 408252466 QTXIVRQNJCVXHS-CHWSQXEVSA-N 276.380 3.112 0 50 CGAA COc1ccc(-c2nc(-c3ccsc3)no2)cc1 109474766 RSDNZHLOFSIMIO-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA COC(=O)c1c[nH]c(S[C@H]2CCc3ccc(F)cc32)n1 170618004 KUOJYNWFWRLHMY-LBPRGKRZSA-N 292.335 3.115 0 50 CGAA C[C@@H]1CN(c2ccc3ccccc3n2)CC2(CCOCC2)O1 279454809 MHEBXSUDIFJMHR-CQSZACIVSA-N 298.386 3.009 0 50 CGAA CCC1=C(C(=O)Nc2nnc(CC(C)C)s2)CCCO1 189882760 KGIBAYPPUHGJRQ-UHFFFAOYSA-N 295.408 3.150 0 50 CGAA Cc1cc(F)cc([C@@]2(F)CCN(C[C@@H](O)C(C)(C)C)C2)c1 563567035 XWJLMSNGXKGHEN-NVXWUHKLSA-N 297.389 3.412 0 50 CGAA c1ccc(SCCNC2CSCCSC2)cc1 1506399158 KHLSQNMTWLBOPP-UHFFFAOYSA-N 285.503 3.217 0 50 CGAA Cc1cnc(N2CCC(c3ccc(Cl)cn3)CC2)nc1 1616032182 RPWGRARVWYVRKM-UHFFFAOYSA-N 288.782 3.217 0 50 CGAA COc1ccc(CNc2ccc3c(c2)OCO3)cc1C 757551 BWILRKDXAORBKH-UHFFFAOYSA-N 271.316 3.344 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2Nc1ncnc2cc[nH]c12 1772812746 OOYADRHOYDDMBC-JTQLQIEISA-N 285.376 3.212 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1CCc2ccccc21 5671397 QXYSLYJUHGGRNV-ZDUSSCGKSA-N 267.328 3.043 0 50 CGAA CCOC(=O)CSc1cc(C)c2cccc(OC)c2n1 11907531 VJPMJWXBLDEJEI-UHFFFAOYSA-N 291.372 3.207 0 50 CGAA Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)s1 13330293 LRDZPYMDXXODII-GFCCVEGCSA-N 290.388 3.474 0 50 CGAA C[C@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](C)O1 13737085 PIFKUQGROWQYAL-DTORHVGOSA-N 286.734 3.120 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)c2cccc(Cl)c2)C1 16667560 VWBMOOJUPBOJQW-PHIMTYICSA-N 251.757 3.458 0 50 CGAA O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1 19594010 NZWXOWUIMBDPNR-UHFFFAOYSA-N 284.746 3.243 0 50 CGAA COc1ccc(Cl)cc1CN(C)C(=O)[C@H]1CC1(C)C 152374737 SHWKHRBNLDSOIP-GFCCVEGCSA-N 281.783 3.353 0 50 CGAA Fc1cccc2ccc(-c3nccn3[C@@H]3CCOC3)nc12 1857683424 STUDOBPFAPBDPF-GFCCVEGCSA-N 283.306 3.199 0 50 CGAA COc1cc2nc(-c3ccccc3C)oc(=O)c2cc1OC 110447 OYVGERUZAUOBSX-UHFFFAOYSA-N 297.310 3.181 0 50 CGAA COc1ccccc1-c1noc([C@@H]2CCN2C2CCCC2)n1 874435482 VAUMLMHDQKLLQF-AWEZNQCLSA-N 299.374 3.435 0 50 CGAA Cc1ccc(C2CCN(C(=O)c3ccnnc3C)CC2)cc1 1875276435 HFKVISGZTHWRRQ-UHFFFAOYSA-N 295.386 3.113 0 50 CGAA COc1cc(OC)cc(-c2cccc3c2CCNC3)c1 71708157 OXYZMFYRRXUOSM-UHFFFAOYSA-N 269.344 3.017 0 50 CGAA Cc1ccc([C@H]2C[C@H](C)N(c3ccc(C(=O)O)cn3)C2)cc1 2325854701 QRWSFOBDAGFCDV-BBRMVZONSA-N 296.370 3.471 0 50 CGAA O=C(c1ccccc1Cl)n1c(=O)sc2ccccc21 41116 BSWAASKSJSMWMO-UHFFFAOYSA-N 289.743 3.405 0 50 CGAA COc1cccc(NC(=O)Nc2cccc(OC)c2)c1 150350 CBTXXNVWVOHVQQ-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA Cc1ccc2nc3c(c(N)c2c1)C(=O)CC(C)(C)C3 190933 DJYFJNYSECJBGK-UHFFFAOYSA-N 254.333 3.281 0 50 CGAA CCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C 272720 YZZBBFOASJASJJ-UHFFFAOYSA-N 283.437 3.423 0 50 CGAA COc1ccc(NC(=O)Nc2cc(C)ccn2)cc1 291253 JIPPZTPFJWBKFI-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA COc1ccc(OC(=O)COc2cc(C)ccc2C)cc1 363389 BCWRDBHDFMAFAG-UHFFFAOYSA-N 286.327 3.296 0 50 CGAA O[C@]12CCCC[C@@H]1[C@H](c1c(F)cccc1Cl)NCC2 4031360 VRKYTJBOOFTEQT-KMUNFCNLSA-N 283.774 3.435 0 50 CGAA Cc1c(C(=O)Nc2cccnc2)oc2c1C(=O)CC(C)(C)C2 4809725 HHHAOBDGRVMYCX-UHFFFAOYSA-N 298.342 3.390 0 50 CGAA COc1cccc(NC(=O)NCc2ccccc2F)c1 6726822 LTVVFAUOELKZDR-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccccc2F)cc1 6729811 OBWZUFLFXRRDDM-GFCCVEGCSA-N 287.334 3.254 0 50 CGAA COc1ccc(C)cc1NC(=O)NCc1ccc(F)cc1 6741198 MQLTVJBYFWVXRZ-UHFFFAOYSA-N 288.322 3.464 0 50 CGAA CCOC(=O)c1cc(OCC)c(C)cc1Br 114355871 IIGUGQIJQXUSRL-UHFFFAOYSA-N 287.153 3.333 0 50 CGAA O=Cc1nc(-c2ccc(Br)cc2)cs1 61798420 KWYHBOLLADFDBQ-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA Cc1cc(N)c(Br)c(Br)c1 67796555 IYWYIAGFQKPGJS-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA CC[C@H](C)NC(=O)Nc1ccccc1-n1ccc(C)n1 151075438 KRZSKDNPDBNAJY-NSHDSACASA-N 272.352 3.101 0 50 CGAA CCC1(CC)[C@H](OC)C[C@H]1N(C)c1nnc(C(F)F)o1 330359613 WFOOOKJKJKCIAB-RKDXNWHRSA-N 289.326 3.037 0 50 CGAA CCS[C@H]1CCC[C@@H]1NCc1nc(C)cs1 252501894 UKNJYLILQHCCMR-QWRGUYRKSA-N 256.440 3.215 0 50 CGAA c1cnc(-n2cccn2)c(-c2noc(-c3ccsc3)n2)c1 328593896 XDKVKVUFIGRWST-UHFFFAOYSA-N 295.327 3.046 0 50 CGAA O=C(c1cccc2ccccc12)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 374093771 NRZWMIFAIVQREY-XMTFNYHQSA-N 293.366 3.089 0 50 CGAA O=C(c1cc[nH]c1)N1CCCC[C@H]1CCc1cccc(O)c1 222447579 KZYQUQKWIOVOFJ-INIZCTEOSA-N 298.386 3.348 0 50 CGAA CCCOc1ccccc1-c1nc([C@H]2CCOC2)no1 96166008 KFMMFEOJIKEVBI-NSHDSACASA-N 274.320 3.029 0 50 CGAA OCc1cc(Cl)c(Cl)c(Br)c1 263624778 UBZFUDOFWWERED-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA O=C(NCc1cc2ccccc2s1)[C@@H]1CCCCO1 269389671 BIVSOOVVWXIMAH-ZDUSSCGKSA-N 275.373 3.087 0 50 CGAA c1cc(C2CN(Cc3ccc(-c4cc[nH]n4)s3)C2)ccn1 829079763 LQQSVIBFZRXVGH-UHFFFAOYSA-N 296.399 3.133 0 50 CGAA CC(C)Cc1ccc(CN(C)C[C@@H]2CCOC2)s1 823709246 QMRYJNBOBUTNSR-ZDUSSCGKSA-N 267.438 3.415 0 50 CGAA Cc1cccc2cc(C(=O)N3CCCc4n[nH]cc43)oc12 280050902 HMCADSQZKFXTCB-UHFFFAOYSA-N 281.315 3.057 0 50 CGAA FC(F)(F)Oc1cc(Br)cc2[nH]cnc12 95215350 CIGMYRFVVXRNFH-UHFFFAOYSA-N 281.031 3.224 0 50 CGAA in-vitro Cc1nocc1NC(=O)CC1CCC(F)(F)CC1 640481400 UVBOAHYKOKIDLZ-UHFFFAOYSA-N 258.268 3.137 0 50 CGAA Cc1cccc(OCCN(C)[C@H](C(=O)O)c2ccccc2)c1 572532933 KOSHXEQSNLMEJB-KRWDZBQOSA-N 299.370 3.132 0 50 CGAA O=C(COc1cccc(Cl)c1)Nc1ccccc1F 94139 BJHUMELPFMWROM-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA CO[C@H](C)c1ccc(-c2cc(N)nc(SC)n2)cc1 1506417589 APZVDCOCPGDATA-SECBINFHSA-N 275.377 3.155 0 50 CGAA Cc1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)c(C)c1 5968042 PRYBYAYBIFXKDM-WMZOPIPTSA-N 299.414 3.394 0 50 CGAA CC(C)CCNC(=O)c1ccc(N2CCCCC2)cc1 12382210 MELNECNLQUFGQO-UHFFFAOYSA-N 274.408 3.453 0 50 CGAA Cc1nc(-c2ccccc2)[nH]c(=O)c1Cc1ccccc1 18066254 KRSQDYXLUWHNMS-UHFFFAOYSA-N 276.339 3.336 0 50 CGAA CN(C)CCNCc1ccc(-c2ccccc2Cl)o1 19872369 DFHJZTJPUCLKRR-UHFFFAOYSA-N 278.783 3.251 0 50 CGAA C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21 4680387 HHJAWIYTXXKCQC-VAWYXSNFSA-N 263.300 3.175 0 50 CGAA c1ccc([C@@H]2C[C@H]2n2ccnc2-c2cncnc2)cc1 1875250555 LOYZMKKIUJIMOO-LSDHHAIUSA-N 262.316 3.069 0 50 CGAA CCCCc1nc(C)cc(N2CC[C@@]3(CCCOC3)C2)n1 606442199 DHQWJBKGBGPOEI-KRWDZBQOSA-N 289.423 3.135 0 50 CGAA O=C(c1cccc(Br)c1)C(F)(F)F 2566490 JOKNUXPHMQZTQB-UHFFFAOYSA-N 253.017 3.194 0 50 CGAA in-vitro O=C(O)CC[C@H]1CCCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 250801219 BNCRNGGYBZXFCL-BYNSBNAKSA-N 293.407 3.059 0 50 CGAA Cc1nc2c(C)c(Br)ccc2cc1C(=O)O 36075669 WLPLPFSWQMZHOT-UHFFFAOYSA-N 280.121 3.312 0 50 CGAA in-vitro CSc1ccc(NC(=O)N2CC(C3CCCC3)C2)cn1 1875297440 QCMQVOVJBFIFJW-UHFFFAOYSA-N 291.420 3.457 0 50 CGAA CC[C@@H]1CC[C@H](C(=O)O)N1Cc1cccc2cccnc12 1875283329 NYRJPJWFRZAMKQ-HUUCEWRRSA-N 284.359 3.062 0 50 CGAA O=C([C@H]1C[C@@H]2CCC[C@@H]2C1)N1CCCC[C@H]1c1cncnc1 1875318666 KXWACANJJBIVHA-IVSAIRAKSA-N 299.418 3.357 0 50 CGAA CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1 30078 MSXLQQJVVRPPSZ-UHFFFAOYSA-N 282.343 3.312 0 50 CGAA C/C=C/CCC(=O)Nc1ccc(Cn2ccnc2)cc1 2325789826 PYOOFNGSYVZFJA-NSCUHMNNSA-N 269.348 3.226 0 50 CGAA CC(C)[C@@H]1OC(=O)C2(CCCCC2)C(=O)C1(C)C 86848 RNLICJGWQHITOC-NSHDSACASA-N 252.354 3.114 0 50 CGAA Cc1cc(C)cc(NC(=S)NC(=O)c2ccco2)c1 456189 GBCYXYLMDORWKJ-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccc(NC(C)=O)cc1 477590 ORNRCUNSVAWMRX-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA Fc1cccc(F)c1CN1CCC(N2CCCCC2)CC1 757207 RMVUHAQSGZUEFY-UHFFFAOYSA-N 294.389 3.415 0 50 CGAA O=C(NCCCNC1CCCCC1)c1cc2ccccc2[nH]1 2180678 MRILWNHOBYYQKF-UHFFFAOYSA-N 299.418 3.210 0 50 CGAA Cc1nc(N2CC[C@@H](Oc3ccccc3)C2)nc(C)c1C 2356153424 GHIHVDXMBWKHPV-MRXNPFEDSA-N 283.375 3.060 0 50 CGAA CCCCNC(=S)Nc1ccc(OC)c(Cl)c1 2809101 QLHRNXOEZIBYMG-UHFFFAOYSA-N 272.801 3.435 0 50 CGAA Cc1cc(NC(=O)C2CCC2)ccc1Br 3258275 ZPBDGPSPUZNVNU-UHFFFAOYSA-N 268.154 3.496 0 50 CGAA CNc1nc(Nc2ccc(F)c(Cl)c2)ncc1F 4502412 FTPMFNOIJBGLGP-UHFFFAOYSA-N 270.670 3.194 0 50 CGAA Cc1cccc(OCCC(=O)Nc2ccc(C(=O)O)cc2)c1 6702377 GFIJZJBJKDWZCA-UHFFFAOYSA-N 299.326 3.101 0 50 CGAA Cc1ccc(C)c([C@H](C)NC(=O)c2c(C)noc2C)c1 6726409 CXARLPZRKJHRGC-NSHDSACASA-N 272.348 3.399 0 50 CGAA CCN1CC[C@@H](C(=O)N(Cc2cccc(C)c2)C(C)C)C1 55568959 YXCCMSYRWMDDLS-QGZVFWFLSA-N 288.435 3.074 0 50 CGAA C[C@H]1CN(C(=O)C2(C)CC2)CC[C@@H]1c1ccccc1 119641757 YRHIHDXANLXZJK-ZFWWWQNUSA-N 257.377 3.439 0 50 CGAA CN(C/C=C/c1ccco1)Cc1cc(-c2cccnc2)no1 65492994 JBEGVGSDBDDRRR-ZZXKWVIFSA-N 295.342 3.475 0 50 CGAA CC[C@@H](C)OC(=O)NC(C(F)(F)F)C(F)(F)F 2975533 UPUQPGLXPBAPLP-SCSAIBSYSA-N 267.169 3.004 0 50 CGAA biogenic Cc1cc(Nc2cccc(Cl)c2Cl)nc(N)n1 72441677 PHRRSAJUXOXDJK-UHFFFAOYSA-N 269.135 3.418 0 50 CGAA CCCc1nnc2sc(-c3cc(F)ccc3F)nn12 65356327 FROUNFVKDWHNOH-UHFFFAOYSA-N 280.303 3.084 0 50 CGAA Cc1cccc(CN2CCC23CCC(CO)CC3)c1C 371478219 UXGBHQZOYGAFDL-UHFFFAOYSA-N 273.420 3.430 0 50 CGAA Cc1ccccc1[C@H]1CCCN(Cc2cnn(C)c2)C1 72429423 MNEYRZZBKFQNMG-INIZCTEOSA-N 269.392 3.108 0 50 CGAA Cc1nccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)n1 71419340 OYJBKJSVHQEPOO-MRXNPFEDSA-N 297.402 3.232 0 50 CGAA Cc1csc([C@H](C)Nc2cc(C)nc3cc(C)nn23)n1 72419032 DCZAXPDQWNFIML-NSHDSACASA-N 287.392 3.284 0 50 CGAA Cn1ccc2ccc(NC(=O)N3C[C@@H]4CCC[C@H]4C3)cc21 176479838 LWLIQBANESXYRY-KBPBESRZSA-N 283.375 3.442 0 50 CGAA Cc1cc(Br)oc1C(=O)N[C@H]1CC=CCC1 265459199 RUCVEIHDZYGEDM-VIFPVBQESA-N 284.153 3.189 0 50 CGAA CCOc1ccc(-c2nc([C@H]3CCOC3)no2)cc1Cl 96142297 GZOKFHJQASDRDI-JTQLQIEISA-N 294.738 3.293 0 50 CGAA Clc1cc2c(I)cccc2cn1 236042286 JKDPVNLRCXDMSC-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA CCOc1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 239403077 RMBROLJLMVLWBP-NILFDRSVSA-N 287.359 3.011 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)CCc2csc(C)n2)c1 243914709 BJUSJYQEVWFHPN-CYBMUJFWSA-N 289.448 3.260 0 50 CGAA Cc1nc(N[C@@H]2CCC[C@@H](CO)C2)c2c(C)csc2n1 298156804 DDGHWXIPEIYWAU-VXGBXAGGSA-N 291.420 3.271 0 50 CGAA COc1cccc(F)c1-c1cc(N2CCCCC2)ncn1 534647921 PTIJPQRHNKAGSA-UHFFFAOYSA-N 287.338 3.282 0 50 CGAA COC(=O)Cc1ccc(-c2cccc(C)n2)cc1C 263625316 YRCTWGBSDSYTPH-UHFFFAOYSA-N 255.317 3.081 0 50 CGAA COC(=O)c1ccc(OC(F)F)c(Cl)c1Cl 263623075 DLNBPQHTXVGZGQ-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA Cc1nc(N)sc1-c1ccn(Cc2cccc(F)c2)n1 299769507 RZWIRTPUOOHGII-UHFFFAOYSA-N 288.351 3.085 0 50 CGAA CC1=CCN(C(=O)Nc2ccnn2[C@@H](C)C(C)C)CC1 299780989 CURCEQMHHLQEJT-ZDUSSCGKSA-N 276.384 3.284 0 50 CGAA Cc1nc(CN(C)Cc2cnc3ccccc3n2)c(C)s1 823717546 OREIXQHHUFBKGN-UHFFFAOYSA-N 298.415 3.335 0 50 CGAA CC1(C)C[C@H]1C(=O)N(CCCO)Cc1ccccc1Cl 828753671 RFAXOQRYILJTGZ-ZDUSSCGKSA-N 295.810 3.097 0 50 CGAA CC(C)=CCC[C@H](C)N[C@@H]1CCO[C@@H](c2cncn2C)C1 275574708 OPUWFYDCGGSISK-ZMSDIMECSA-N 291.439 3.365 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCCC[C@H]2C(=O)O)CC1 642882291 PQJHTRYGKRKXJZ-LBPRGKRZSA-N 297.395 3.279 0 50 CGAA Cc1c(NC(=O)[C@@H]2CCCO[C@@H]2C)cnn1C1CCCC1 192698245 XAPAQKLUIJLMRS-TZMCWYRMSA-N 291.395 3.060 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)N1CCCCCC1 473461 RMROTYIIIOFELH-OAHLLOKOSA-N 261.365 3.247 0 50 CGAA O=C(O)c1cc(-c2cc(F)cc3cccnc23)c[nH]1 1506414702 QYPULBDIIYRMBV-UHFFFAOYSA-N 256.236 3.067 0 50 CGAA Cc1nc(O)cc(CN(Cc2ccc(C)s2)C2CC2)n1 1506427529 NJENYFYMHUAMPR-UHFFFAOYSA-N 289.404 3.025 0 50 CGAA O=C(O)c1ccc(CN2CCCc3ccccc32)cc1 11860434 OIDLJDDCCDOASW-UHFFFAOYSA-N 267.328 3.338 0 50 CGAA CN[C@@]1(c2ccccc2Br)CCCCC1=O 206184685 XPMMBFIMXKSQIQ-CYBMUJFWSA-N 282.181 3.007 0 50 CGAA O=Cc1cccc(OC(=O)Nc2ccccc2F)c1 4539169 BVTLRRDSCPWKSG-UHFFFAOYSA-N 259.236 3.249 0 50 CGAA Cc1occc1C(=O)N[C@H]1CCCc2ccccc21 4195967 YMYIVAPIPDPHMU-HNNXBMFYSA-N 255.317 3.395 0 50 CGAA N[C@@H](c1ccccc1)c1cccc(Br)c1 20391211 SPJBOTWJLJIHLV-ZDUSSCGKSA-N 262.150 3.497 0 50 CGAA in-vitro Cc1nc(C)c(CNC(=O)c2cn(C)c3ccccc23)s1 266141072 HPWOMOWDCRGPAH-UHFFFAOYSA-N 299.399 3.182 0 50 CGAA COC(=O)c1ccc(-c2c(Cl)cccc2OC)nc1 67587754 GOIDTGXXKNUCGM-UHFFFAOYSA-N 277.707 3.197 0 50 CGAA Fc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1 10312371 ADBLMSDTIYPITC-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA OCCc1ccc(-c2cccc3cnccc23)s1 2325855206 MJRGWOXLQXZLNC-UHFFFAOYSA-N 255.342 3.498 0 50 CGAA CSCCCC(=O)N(C)[C@@H](C)c1ccccc1F 129054758 WTQAVFPINBLVIR-NSHDSACASA-N 269.385 3.488 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 59533 MMXNMBUCFUNYJU-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA COc1ccc(C(=O)NCCC2=CCCCC2)cc1 68687 ZGTNFZJYRNJFIV-UHFFFAOYSA-N 259.349 3.316 0 50 CGAA CN(C)c1cccc(C(=O)NC2CCCCCC2)c1 434319 PLGDMMBGYBGNIP-UHFFFAOYSA-N 260.381 3.205 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCc2ccco2)cc1 479657 LECCDGOFVJOXOM-GFCCVEGCSA-N 275.373 3.385 0 50 CGAA CC(C)CCNS(=O)(=O)c1ccc2ccccc2c1 511962 PBGXOLLAQZNGAX-UHFFFAOYSA-N 277.389 3.164 0 50 CGAA Clc1ccc(-c2noc(-c3cccnc3)n2)cc1 1067539 NXHCRMDVEGOOIV-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA COc1cccc(NC(=O)CCN(C)Cc2ccccc2)c1 1177797 HNWKHVLDERUODK-UHFFFAOYSA-N 298.386 3.156 0 50 CGAA COc1ccc(CNCCc2ccccc2)c(OC)c1C 2899141 YSVVKIYZLQFIKL-UHFFFAOYSA-N 285.387 3.345 0 50 CGAA NC(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 2936264 ULKBARMDLQTQCJ-UHFFFAOYSA-N 290.322 3.191 0 50 CGAA CCc1cccc(NC(=O)Cc2ccccc2OC)c1 3473010 WZBBAAPLRWCVCD-UHFFFAOYSA-N 269.344 3.439 0 50 CGAA CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccco1)C2 4488754 LAYLXGGTNSMQEK-JTQLQIEISA-N 287.315 3.006 0 50 CGAA CN1CCC[C@@H](OC(=O)c2ccc(Cl)cc2Cl)C1 4802703 NXZOKQXDMWYTLD-SNVBAGLBSA-N 288.174 3.244 0 50 CGAA Cc1cc(C)c2c(n1)sc1c(S)nc(C)nc12 4873438 ACOVXGDNMNCXKR-UHFFFAOYSA-N 261.375 3.453 0 50 CGAA C[C@@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](C)O1 6741202 PIFKUQGROWQYAL-RKDXNWHRSA-N 286.734 3.120 0 50 CGAA COCCn1ccnc1-c1nc2ccc(C(C)(C)C)cc2[nH]1 55224620 UEQUNWZYZPHEHR-UHFFFAOYSA-N 298.390 3.370 0 50 CGAA CCN(CC)CCc1ccc(Br)cc1 115632762 FZDGIJLUYNFNME-UHFFFAOYSA-N 256.187 3.333 0 50 CGAA C[C@@H](Cc1ccccn1)N(C)Cc1nc2ccccc2n1C 65382556 GBYUCTNYSUYQPC-AWEZNQCLSA-N 294.402 3.031 0 50 CGAA CCN(CC)CCNc1ccc(-c2ccc(F)cc2)nn1 20715806 DOMVIASAWMWGGD-UHFFFAOYSA-N 288.370 3.036 0 50 CGAA CC[C@@H](c1ccc(F)cc1)N1CCC[C@@H](n2cncn2)C1 229733632 OSBJGWCSQFXKRI-CVEARBPZSA-N 288.370 3.205 0 50 CGAA CCO[C@H](C)c1noc(CN2CCc3cccc(C)c32)n1 120476407 MZKPUALDUACHLK-GFCCVEGCSA-N 287.363 3.038 0 50 CGAA Cc1nc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cs1 328642228 YHUOUZVXLNOONJ-GDBMZVCRSA-N 288.416 3.319 0 50 CGAA CCCC1(CNc2nc(C)nc3c2cnn3C)CCC1 72144568 ZORSVJWZTLBYKJ-UHFFFAOYSA-N 273.384 3.054 0 50 CGAA CSc1ncc(CN(C)[C@H](C)c2nc(C)cs2)cn1 215661050 HGMPKFGHGQHFTQ-SNVBAGLBSA-N 294.449 3.156 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCc2ccccc21 153003907 KURXHYYTZNTWNP-LLVKDONJSA-N 283.375 3.109 0 50 CGAA COc1ccc(C2CCCC2)cc1C(=O)CCC(=O)O 71772898 JGTICXHDNQVBIA-UHFFFAOYSA-N 276.332 3.400 0 50 CGAA Clc1cc(Br)ncc1Br 35569831 YDMJVRYOYZGRDT-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro CSc1cnc(N2CC(C)(C)[C@@H]2C(C)C)nc1 241969529 UXBCLURIZMDKIU-NSHDSACASA-N 251.399 3.069 0 50 CGAA CCCc1ccc(CN2CCC[C@H](N(C)C)CC2)o1 72137169 GYPTUUZJFMUKKX-AWEZNQCLSA-N 264.413 3.148 0 50 CGAA CSCC(=O)N[C@H]1CCC[C@H]1Cc1ccc(F)cc1 218877669 GSPZGIGDYQSMCG-JSGCOSHPSA-N 281.396 3.016 0 50 CGAA CCCCc1ccc(CN2CC[C@@H](C(=O)NCC)C2)s1 216533836 GBSHVGXZPGHPHY-CYBMUJFWSA-N 294.464 3.049 0 50 CGAA Cc1cc(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)c(C)o1 339950981 LLJQHCROVPJNHY-UHFFFAOYSA-N 299.305 3.474 0 50 CGAA O=C(O)c1cc2cc(NC(=O)[C@H]3CC=CCC3)ccc2o1 263244593 FXJZOPPZGAZAQF-JTQLQIEISA-N 285.299 3.426 0 50 CGAA CCCc1nnc(-c2c(OC)cc(C)cc2OC)s1 426583911 DDOCQNDRLJBPLT-UHFFFAOYSA-N 278.377 3.483 0 50 CGAA Cc1csc(CN(C)C(=O)c2cc3sccc3[nH]2)n1 192124223 RKYZVGGOXUHDEB-UHFFFAOYSA-N 291.401 3.267 0 50 CGAA CCOCc1cc(/C=C/c2ccncn2)ccc1OC 179441786 OEYKPSIENJIWFA-GQCTYLIASA-N 270.332 3.192 0 50 CGAA O=C1CCCN1Cc1c(F)ccc(Cl)c1Cl 95523305 XMQRQHRRUCOTOT-UHFFFAOYSA-N 262.111 3.255 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1NCc1ccc2c(c1)OCO2 238852859 HLJWXVNLMPURGL-MBNYWOFBSA-N 261.365 3.330 0 50 CGAA C[C@H](Cc1ccsc1)NC(=O)c1ccc2nccnc2c1 97179493 PUGGWQDHEQSQDS-LLVKDONJSA-N 297.383 3.052 0 50 CGAA CC(C)n1cc(NC(=O)CCCc2cccs2)cn1 550840212 URYLWCKBMKGWRV-UHFFFAOYSA-N 277.393 3.487 0 50 CGAA O[C@@H]1CCCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1 294091045 RLOOUZCXMKBKPB-CYBMUJFWSA-N 291.288 3.191 0 50 CGAA CC(C)Oc1ccc([S@](=O)O)c2ccccc12 675059677 KZLQMTRNKSTMPP-UHFFFAOYSA-N 250.319 3.208 0 50 CGAA CC(C)(C)OC(=O)N[C@@](C)(CC(=O)O)C1CCCCC1 686791146 OYFKFCDDQAKHAK-HNNXBMFYSA-N 285.384 3.325 0 50 CGAA C[C@@H]1CCCCN1CCN(C)Cc1cnccc1Cl 952873512 XWVCUBDKQWEBBZ-CYBMUJFWSA-N 281.831 3.041 0 50 CGAA c1ccc(Cn2cc(OCCOc3ccccc3)cn2)cc1 170608983 QLEISEPOBMELQF-UHFFFAOYSA-N 294.354 3.389 0 50 CGAA Cc1ccnn1CCN1CCC[C@H]1c1ccccc1 1506416776 GJWWDFVYGWJMAB-INIZCTEOSA-N 255.365 3.029 0 50 CGAA O=C(NC1C2CC3CC(C2)CC1C3)c1ccccc1 1854768 AUEWTJXOBFEOML-UHFFFAOYSA-N 255.361 3.241 0 50 CGAA Cn1c(CCCCC(=O)O)nc2cc(Cl)ccc21 14001339 YKGSLMYIUJNXSY-UHFFFAOYSA-N 266.728 3.024 0 50 CGAA CCOC(=O)C(CC(C)C)(CC(C)C)C(=O)OCC 2556821 NIXFNZVGGMZGPZ-UHFFFAOYSA-N 272.385 3.191 0 50 CGAA in-vitro Cc1nc(C)c(CNC(=O)c2cncc(Cl)c2C)s1 335587591 XQDTZSKBBLJQMX-UHFFFAOYSA-N 295.795 3.047 0 50 CGAA COC(=O)c1nc(-c2cccs2)oc1N1CCCCC1 1775975636 DRGDAIWAOBPYHB-UHFFFAOYSA-N 292.360 3.180 0 50 CGAA COc1c(Br)cc(Cl)c(N)c1Cl 1772491504 VSVPJCJJJRHQDB-UHFFFAOYSA-N 270.941 3.347 0 50 CGAA CCc1noc(C)c1C(=O)NCc1ccc(Cl)cc1 13327280 XKVBITRAUWMTPM-UHFFFAOYSA-N 278.739 3.129 0 50 CGAA COc1ccc(NC(=O)c2ccco2)c2cccnc12 15840611 OYTCUQYBNHCUOD-UHFFFAOYSA-N 268.272 3.089 0 50 CGAA CCOC(=O)c1cc(-c2cccnc2)nc2ccccc12 392573 KSXZWUUWLJNAPR-UHFFFAOYSA-N 278.311 3.474 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 4724918 YFVRICTZIFANOE-UWVGGRQHSA-N 299.729 3.309 0 50 CGAA CC(C)c1ccoc1C(=O)N1CCC[C@H](c2cc[nH]n2)C1 375043318 ONXRPDVEXVWDIS-LBPRGKRZSA-N 287.363 3.146 0 50 CGAA Cc1c(C(=O)O)sc2ncc(C(F)(F)F)cc12 1857780951 MQYJGWMVAHRYPH-UHFFFAOYSA-N 261.224 3.322 0 50 CGAA Nc1c(-c2cccs2)cnn1-c1ccc(F)cc1 1875340402 ZHIKNVWBHZDVJQ-UHFFFAOYSA-N 259.309 3.322 0 50 CGAA CC(C)(C)c1cc([C@@H](O)CO)cc(C(C)(C)C)c1O 1775954131 GPHPOIDLODPOAP-ZDUSSCGKSA-N 266.381 3.013 0 50 CGAA COc1cccc2c(=O)cc(-c3ccccc3)[nH]c12 6493641 ITBOMYQKVMBJAP-UHFFFAOYSA-N 251.285 3.204 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)[C@H](N)CCC3)c(O)c1 2325799423 XEULQLLTBUFUPS-OAHLLOKOSA-N 296.370 3.289 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1C 142759 PYCZWBTZQZQFQN-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA O=C(NCc1ccc(Cl)cc1)c1ccccc1F 408627 FAIRROIUVSEBSS-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA O=C(c1cccc(F)c1)N1CCCc2ccccc21 449764 OEKXGXUNFOTAQT-UHFFFAOYSA-N 255.292 3.419 0 50 CGAA c1ccc(CCN(Cc2ccccc2)C2CCNCC2)cc1 2555576 XCFSNXPXHZDVEC-UHFFFAOYSA-N 294.442 3.483 0 50 CGAA COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 3201907 MKXZASYAUGDDCJ-NJAFHUGGSA-N 271.404 3.383 0 50 CGAA fda Cc1ccc([C@](O)(c2ccccc2)c2nccn2C)cc1 3899653 LMIPKYXQQCMYNR-GOSISDBHSA-N 278.355 3.013 0 50 CGAA Cc1c(C(=O)O[C@H]2CCC[C@H]2C)[nH]c2c1C(=O)CCC2 4488732 BEVGCABHIVXCEU-RNCFNFMXSA-N 275.348 3.188 0 50 CGAA C[C@H]1C[C@@H](C)CN(CCCOc2ccc(C=O)cc2)C1 4841555 SGHHQUAIGUKENJ-GASCZTMLSA-N 275.392 3.246 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccccc2C)c1 4868790 XUZAQZVLQWEUIS-UHFFFAOYSA-N 269.300 3.173 0 50 CGAA Cc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)c(C)c1 6703676 JENMKUAODGWZOZ-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1ccc(N[C@H](C)C(=O)Nc2nc(C)cs2)cc1 7463812 AUIVYMICOGAETC-LLVKDONJSA-N 275.377 3.199 0 50 CGAA COCCOc1ccccc1C(=O)Nc1ccccc1F 8722981 SVIARCNEFDOUFI-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA CCOc1c(F)cccc1C(=O)N1CC(C)(C)C[C@H]1C 412772675 BEGYXCBCXCSREX-LLVKDONJSA-N 279.355 3.485 0 50 CGAA CC[C@@H](C)n1nccc1NC(=O)c1cccc2[nH]c(C)nc12 55271947 GCKUQOCBCBPABN-SNVBAGLBSA-N 297.362 3.291 0 50 CGAA CCC(C)(C)c1ccc(CN2C[C@H](C)CS2(=O)=O)cc1 419076899 WQOHGKQNOHXKHA-ZDUSSCGKSA-N 295.448 3.156 0 50 CGAA Cc1ccccc1N1C(=O)C[C@@H](Cc2ccccc2)C1=O 100756255 FRYGILQJZLNONQ-OAHLLOKOSA-N 279.339 3.117 0 50 CGAA CCOC(=O)c1cncc(-c2cc(OC)ccc2F)c1 67817860 SVPTYCPGYHSYBV-UHFFFAOYSA-N 275.279 3.073 0 50 CGAA CC1CCN(C(=O)CNc2ccc(C3CC3)c(F)c2)CC1 252498159 QVKSJCJRBGFICX-UHFFFAOYSA-N 290.382 3.374 0 50 CGAA CC(C)c1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1 6730706 NJPKCNGZOQEKMG-IUODEOHRSA-N 261.365 3.107 0 50 CGAA CCN1CCC[C@@H](N2CC[C@@H](C3CCCCC3)C2)C1 32565267 JODIUSQJXNIDLQ-IAGOWNOFSA-N 264.457 3.373 0 50 CGAA CCn1nc(C)c(CCn2ccnc2-c2ccccn2)c1C 72426274 ALFGOOVXYFWILE-UHFFFAOYSA-N 295.390 3.021 0 50 CGAA Fc1ccc2nc([C@H]3CCCN3Cc3cccnc3)[nH]c2c1 72435471 JELJKPQZQBQLPB-MRXNPFEDSA-N 296.349 3.434 0 50 CGAA Cc1cccc(CN2CC[C@@]3(CCCO3)CCC2=O)c1F 72145304 GJTWQOKSHOARMK-QGZVFWFLSA-N 291.366 3.196 0 50 CGAA CSc1cccc(N(C)C(=O)[C@@H](N)c2ccccc2)c1 156190454 DQZBDGBQDDMZNE-HNNXBMFYSA-N 286.400 3.071 0 50 CGAA Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 72115939 HEBNNACBRPBGBN-ZDUSSCGKSA-N 283.375 3.421 0 50 CGAA CC(C)c1noc([C@H](C)n2ccc(C(F)(F)F)n2)n1 157107561 SZEWRFHZLRQGRF-ZETCQYMHSA-N 274.246 3.018 0 50 CGAA O=C(NCCCNc1ccccc1)Nc1ccsc1 157348541 VQYTZFQPZBBMIC-UHFFFAOYSA-N 275.377 3.372 0 50 CGAA CCCc1nnc2sc(Cc3ccccc3Cl)nn12 71730284 QBJRPLSLCOPFJT-UHFFFAOYSA-N 292.795 3.383 0 50 CGAA Clc1cnccc1N1CCC[C@H]1c1cccnc1 334464680 BUKZSCYQDKFLIU-ZDUSSCGKSA-N 259.740 3.472 0 50 CGAA O=C(CC1=CCCC1)NCc1ccc2c(c1)CCCO2 426698535 ZVJLMCFBRLWVJH-UHFFFAOYSA-N 271.360 3.128 0 50 CGAA c1ccc2c(c1)ncn2Cc1ncnn1CC1CCCCC1 91665661 QUZSJNXXWSPCKZ-UHFFFAOYSA-N 295.390 3.256 0 50 CGAA CN(C)[C@H]1CCCN(C/C=C/c2ccc(F)cc2)CC1 97173237 XWJLNNMLVMOWAH-RCFWFJCLSA-N 276.399 3.255 0 50 CGAA NCCc1c2ccoc2c(Br)c2ccoc12 95910951 JWBRIUSZWWDKGO-UHFFFAOYSA-N 280.121 3.443 0 50 CGAA c1cncc(CCCN2CCCC[C@@H]2CCn2cccn2)c1 252494850 OGOGTLVOHUAHRA-GOSISDBHSA-N 298.434 3.156 0 50 CGAA CCc1onc(-c2sc(Cl)nc2Cl)c1C(=O)O 675057778 OIQNUNAZPXWQTE-UHFFFAOYSA-N 293.131 3.366 0 50 CGAA CCn1ccc(CN[C@H](c2ccccc2)c2ccco2)n1 952969093 PKGGRHLOXUAGHF-QGZVFWFLSA-N 281.359 3.375 0 50 CGAA C[C@H]1CCC[C@@H](C)CN1C(=O)NCc1ccc(O)cc1 408252467 QTXIVRQNJCVXHS-OLZOCXBDSA-N 276.380 3.112 0 50 CGAA C[C@@H]1CN(C(=O)c2ccoc2)c2cccc(Cl)c2O1 170608926 VLRVLDFJWXORRE-SECBINFHSA-N 277.707 3.361 0 50 CGAA CCOC(=O)N[C@H]1CCCN(CCC2CCCCC2)C1 170646249 ZUHXKZGISHJAHG-HNNXBMFYSA-N 282.428 3.167 0 50 CGAA O=C(Nc1ccc(N2CCCCCC2)cc1)[C@@H]1CCCO1 170069227 BWRKJJVQHOXGPI-INIZCTEOSA-N 288.391 3.185 0 50 CGAA C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1C(=O)C1CC1 187094868 MPTCLTIERUZWPA-IINYFYTJSA-N 279.767 3.038 0 50 CGAA O=C1[C@@H]2CCCCC2=NN1c1ccc(OC(F)F)cc1 634602582 WCBVLHUXKSLXRM-LLVKDONJSA-N 280.274 3.181 0 50 CGAA CCC[C@@H](NC[C@@]1(O)CCSC1)c1ccsc1 187745042 NEOXDTAFYKTDFX-OLZOCXBDSA-N 271.451 3.047 0 50 CGAA c1ccc2c(c1)-c1ccccc1C2N[C@@H]1CCCNCC1 643522398 MNTZSUJCSWYGKB-CQSZACIVSA-N 278.399 3.488 0 50 CGAA CC1(C)CN(Cc2nc(-c3nccc4ccccc34)no2)C1 585133690 QWBAVWSYRKIGDF-UHFFFAOYSA-N 294.358 3.127 0 50 CGAA CC(C)C1CCN(C2CSCCSC2)CC1 1506397772 YRCLYMHPNRCCRE-UHFFFAOYSA-N 259.484 3.203 0 50 CGAA COc1cc(C=O)ccc1OCc1cccc(C)c1 227060 JUMMOXLFMSQFSV-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA biogenic,in-vitro CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 6700977 ZKKDNIZMMIEASE-UHFFFAOYSA-N 297.420 3.005 0 50 CGAA COc1ccc(CCCNC(=O)c2ccc(OC)cc2)cc1 13632716 WQKJVZBNLVVDJT-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA Cc1ccccc1-c1nc(CC(=O)Nc2ccccc2)no1 16579235 VSPYHHYQGLPRKY-UHFFFAOYSA-N 293.326 3.226 0 50 CGAA Cc1nn(CC(F)F)c(C)c1C(=O)N[C@@H](C)C1CCCC1 355060661 OQDPKITWEOPOFD-VIFPVBQESA-N 299.365 3.074 0 50 CGAA CC[C@@H]1c2ccccc2CCN1C(=O)c1c(C)nn(C)c1C 585080145 CCZQSKBBJFMLAP-MRXNPFEDSA-N 297.402 3.187 0 50 CGAA Cc1ncsc1CN(C=O)Cc1cc(Cl)cs1 1875326019 XYMWMNMNLUTLMU-UHFFFAOYSA-N 286.809 3.325 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCCc2ccccc21 4788883 SHPABSKDSGXAQL-LSDHHAIUSA-N 299.370 3.023 0 50 CGAA Cc1c(NC(=O)c2ccc(-c3cccnc3)s2)cnn1C 2325744001 GNBWHKUYQQGZDG-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA Cc1cccc(-c2ccc(N3C[C@@H](CO)CC3=O)cc2)c1C 2325818326 ZULFWBMJEOHDER-HNNXBMFYSA-N 295.382 3.316 0 50 CGAA CCn1c(NCc2ccccn2)nc2ccccc21 350251 SLZYFORJXBXWCG-UHFFFAOYSA-N 252.321 3.063 0 50 CGAA Cc1ccc(C(=O)c2c(N)sc3c2CCC3)cc1 416184 BWHNGJOLVNWJSU-UHFFFAOYSA-N 257.358 3.358 0 50 CGAA FC(F)(F)c1cc(Cl)nc(-c2ccncc2)n1 1400064 BXRCPVMQUNIGDK-UHFFFAOYSA-N 259.618 3.211 0 50 CGAA CC(C)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 2658225 GLKPKUHOELBVIU-UHFFFAOYSA-N 297.354 3.469 0 50 CGAA COc1ccccc1CNC(=O)CCCOc1ccccc1 2627360 BXONOFUGHSBRGL-UHFFFAOYSA-N 299.370 3.171 0 50 CGAA Cc1cc(C)cc(NC(=O)C(=O)N[C@H](C)c2ccccc2)c1 2958894 MZRARGMWJJTJHG-CQSZACIVSA-N 296.370 3.119 0 50 CGAA O=C(O)[C@H]1[C@@H]2CCCCC2=C2CCCC[C@H]2[C@H]1C(=O)O 4575124 AXNMRIPCEFWJAQ-SYQHCUMBSA-N 278.348 3.079 0 50 CGAA Cc1cccc(-c2noc([C@H](C)NC(=O)C(C)(C)C)n2)c1 4998324 ORISSFVHRHQNKU-NSHDSACASA-N 287.363 3.268 0 50 CGAA COc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)c(OC)c1 6730828 HHTUZBDEZZKDFD-RYUDHWBXSA-N 292.379 3.214 0 50 CGAA COc1cc(CNc2ccc3[nH]ncc3c2)cc(OC)c1 23282481 RPSZMBJULQEWCA-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA CC[C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCC1 55310487 NFQCGIOHBCLHHF-ZDUSSCGKSA-N 288.391 3.297 0 50 CGAA c1ccc([C@@H]2CCCN2C2CSCCSC2)nc1 65493519 ZGIHQIXGTZRUGR-AWEZNQCLSA-N 280.462 3.067 0 50 CGAA O=C(Cc1cccs1)Nc1ccnn1C1CCCC1 60953534 DJRIYRZBPOEFJP-UHFFFAOYSA-N 275.377 3.241 0 50 CGAA CCn1nc(C(C)C)cc1-c1nc(CC(C)C)n[nH]1 65403401 WPVZDRYSNWUWKI-UHFFFAOYSA-N 261.373 3.010 0 50 CGAA NC(=O)N[C@H](c1ccccc1)c1cccc(Cl)c1 437505 VQPUSIQKYOCUMK-CYBMUJFWSA-N 260.724 3.098 0 50 CGAA Cc1ccccc1C1(C(=O)Nc2cn(C)nc2C)CCCC1 377305786 NMJMHYHLKMFOKJ-UHFFFAOYSA-N 297.402 3.487 0 50 CGAA O=Cc1c(Cl)c(C=O)c(Cl)c(C=O)c1Cl 71771698 QSRPHYKMIOOUIK-UHFFFAOYSA-N 265.479 3.084 0 50 CGAA CCn1nccc1-c1ccc(C(=O)C2CC2)c(F)c1 426423099 RFOQYTZOMIEHFU-UHFFFAOYSA-N 258.296 3.302 0 50 CGAA CC(C)n1nccc1-c1ccc(N2CCCCCC2)nn1 426628752 LCLKUVOWVKRFMJ-UHFFFAOYSA-N 285.395 3.301 0 50 CGAA CN(Cc1ccc2ncccc2c1)C(=O)C[C@H]1CCCOC1 426551098 JOUCHDVHBSCEAD-OAHLLOKOSA-N 298.386 3.010 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1N1C(=O)C2=C(CCCC2)C1=O 239173623 OHUSDLOZLXOGLG-UHIISALHSA-N 261.365 3.051 0 50 CGAA Fc1ccc(CCNc2nccc(-c3cccnc3)n2)cc1 96140429 GZCNZVPVEAZTEQ-UHFFFAOYSA-N 294.333 3.332 0 50 CGAA c1ccc2cc(-c3nc([C@@H]4CCOC4)no3)ccc2c1 96165300 BNQMAWAPNCWITJ-CQSZACIVSA-N 266.300 3.394 0 50 CGAA CC[C@]1(CO)CCCN(C(=O)c2ccc(Cl)s2)C1 91289270 AEQZJHABXIEEHM-ZDUSSCGKSA-N 287.812 3.026 0 50 CGAA O=c1c(Nc2ccc(OCC3CC3)cc2)nccn1C1CC1 182845312 HWWIAQDFROVYPB-UHFFFAOYSA-N 297.358 3.111 0 50 CGAA CO[C@H]1CC[C@H](NC(=O)Cc2ccc(F)cc2Cl)CC1 244734996 NREWXSLHFXEZLE-JOCQHMNTSA-N 299.773 3.095 0 50 CGAA c1cc(-c2ccc3c(c2)OCCO3)c2cn[nH]c2c1 1250625196 SGDDHDFLZYNTBL-UHFFFAOYSA-N 252.273 3.001 0 50 CGAA CC(C)(C)OC(=O)Nc1csc(Br)n1 64033822 DWCKSUYBQZIMIG-UHFFFAOYSA-N 279.159 3.253 0 50 CGAA in-vitro Cc1cc(O)nc(C(=O)N2CC3(CCC3)c3ccccc32)c1 408063612 WIEZGDQLKYOSFY-UHFFFAOYSA-N 294.354 3.178 0 50 CGAA COc1c(C)cc(CNCCCCCCC(=O)O)cc1C 170612887 LHCQEIZQMORATI-UHFFFAOYSA-N 293.407 3.437 0 50 CGAA OCc1ccncc1NCc1sccc1Br 195564583 HMTJVTOMUYPEQG-UHFFFAOYSA-N 299.193 3.010 0 50 CGAA c1ccc(-c2cncc3nc[nH]c23)c(OC[C@@H]2CCOC2)c1 665142268 IEOGJOCZFHBMHE-GFCCVEGCSA-N 295.342 3.040 0 50 CGAA CCc1ccc2occ(C(=O)Nc3cnn(COC)c3)c2c1 585088099 JZKCIIGHAANIPI-UHFFFAOYSA-N 299.330 3.048 0 50 CGAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NC[C@H]1CCc2cccnc21 585122586 DEITXTXAOJHDAW-ARLBYUKCSA-N 284.403 3.054 0 50 CGAA COc1ccc(Cl)cc1[C@@H](C)NC[C@@H]1CC(C)=NO1 1615056902 NXAORJATIAPIFW-PWSUYJOCSA-N 282.771 3.164 0 50 CGAA C[C@@H](CC1COC1)N[C@@H](C)c1nc(C(F)(F)F)cs1 1615585335 BZPZJMSYIBMJFQ-YUMQZZPRSA-N 294.342 3.238 0 50 CGAA CCCN1CCC(NCCc2ccc(Cl)cc2)CC1 280261 VZKSHUBPIHDLTO-UHFFFAOYSA-N 280.843 3.347 0 50 CGAA CCn1c(S)nnc1[C@H](C)Oc1cccc(C)c1 2522228 FJCHRBAMRPZFPB-JTQLQIEISA-N 263.366 3.035 0 50 CGAA in-vitro Cc1c(Cl)cncc1NC(=O)N1CCC[C@H]2C[C@H]21 653479027 BJJHHWNGJGGSNX-JOYOIKCWSA-N 265.744 3.060 0 50 CGAA COc1cccc(Cl)c1-c1noc(C)c1C(=O)O 135082444 ABUYMIAEOREUPU-UHFFFAOYSA-N 267.668 3.010 0 50 CGAA in-vitro COc1ccc2cc(Cc3ncc(C)[nH]3)ccc2c1 1775983501 MOHSJWBITBXWKZ-UHFFFAOYSA-N 252.317 3.471 0 50 CGAA Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)on1 5006653 BWFLVGPURXGEFE-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA NCCOc1ccc(Cl)cc1Cc1ccccc1 15108707 KPHPHGCQGADACA-UHFFFAOYSA-N 261.752 3.268 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C)cc2F)cc1 15538959 AFGWDUWERQYQLA-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA O=C(Nc1ccon1)c1ccc(Cl)cc1Cl 16579978 OQBSRESHSJDXLS-UHFFFAOYSA-N 257.076 3.234 0 50 CGAA Cc1ccc(-c2cnc([C@@H]3CC(=O)N(C(C)C)C3)[nH]2)cc1 19228409 BCNHFDDWTKEXDP-CQSZACIVSA-N 283.375 3.109 0 50 CGAA CCN1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 19536768 XBLKBMBUPONWOS-UHFFFAOYSA-N 280.415 3.491 0 50 CGAA C=CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 163866392 LLYGMBHCAWMTAC-UHFFFAOYSA-N 287.384 3.162 0 50 CGAA O=C1OC(c2ccccc2)=N/C1=C/c1ccc(F)cc1F 4582576 ZADXQCRFLKLPHJ-RIYZIHGNSA-N 285.249 3.309 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)Nc1cccc(F)c1 11636406 KXIOEOMHGWHMEM-NSHDSACASA-N 289.306 3.240 0 50 CGAA CCOC(=O)c1cc2ccncc2n1Cc1cccc(F)c1 140602427 OTEBZASQXCFNKT-UHFFFAOYSA-N 298.317 3.400 0 50 CGAA O=Cc1csc(-c2ccc(Br)cc2)n1 23528999 KOMFNSXHHNSAFR-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA in-vitro CNC(=O)c1cccc(-c2cnc3cc(F)ccc3c2)c1 1240014624 PHRLTHJPIKOQJK-UHFFFAOYSA-N 280.302 3.401 0 50 CGAA CC(C)(C)c1coc(Cn2cnc3c2CCCC3)n1 724394913 PNORMTMJZLUMGB-UHFFFAOYSA-N 259.353 3.096 0 50 CGAA CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1N 32685 LUUPXNBEMVUQRQ-UHFFFAOYSA-N 294.401 3.086 0 50 CGAA CCN(CC)C(=O)c1ccc(C)c(Br)c1 142717 QJSVHRHJMMBKNQ-UHFFFAOYSA-N 270.170 3.240 0 50 CGAA CC(C)(C)NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 40815 HOSDHQCITBURAR-IONNQARKSA-N 264.196 3.492 0 50 CGAA Cc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2 197530 CEUZPNLOWRYWGA-UHFFFAOYSA-N 282.343 3.035 0 50 CGAA COc1ccc2sc(C(=O)O)c(Br)c2c1 229729 DCUNVSRVSROHQY-UHFFFAOYSA-N 287.134 3.371 0 50 CGAA O=C(O)CCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 397907 RQVSQDGOSGEPBV-UHFFFAOYSA-N 296.537 3.450 0 50 CGAA CCn1cnc2cc(NCc3ccncc3)ccc21 423364 QEHREJFBWUMMHC-UHFFFAOYSA-N 252.321 3.063 0 50 CGAA CC(=O)Nc1ccc(OCC=C(Cl)Cl)cc1 432955 UQBRYQAMBUIAJW-UHFFFAOYSA-N 260.120 3.343 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1F 1170326 ANDLDHHXXPTLDZ-SNVBAGLBSA-N 277.270 3.371 0 50 CGAA Cc1ccc(NC(=O)C2CC2)c(Br)c1 2744627 KQHFOPNQVIAJDE-UHFFFAOYSA-N 254.127 3.106 0 50 CGAA COc1ccc(CC[C@H](C)NCC(C)(C)CN(C)C)cc1 6667610 GYGOVHYTHYZJDK-HNNXBMFYSA-N 292.467 3.194 0 50 CGAA Cc1ccc(CNC(=O)Nc2ccc(F)cc2)cc1 6741417 HJXPDHJNOYCALH-UHFFFAOYSA-N 258.296 3.456 0 50 CGAA O=C(Nc1ccc(F)cc1F)[C@H]1C[C@H]2CC[C@H]1C2 101788632 QGEMVMFPUKWEOJ-QXEWZRGKSA-N 251.276 3.340 0 50 CGAA CCc1nc(CN2CCC[C@@H](c3ccccc3)CC2)no1 67231006 CXCXNTUBFKYMFA-OAHLLOKOSA-N 285.391 3.402 0 50 CGAA C[C@H](Nc1ccc(COCCO)cc1)c1ccsc1 424315640 MBYBOACFUWHMJT-LBPRGKRZSA-N 277.389 3.430 0 50 CGAA COc1ccc(-c2ccc(NC3CC3)nn2)c(C)c1 65435271 OXTKPTIHKRDTER-UHFFFAOYSA-N 255.321 3.035 0 50 CGAA Cc1noc(-c2cccc(NC(=O)C(C)(C)C)c2)n1 35229488 DONYFMRGKPGXGU-UHFFFAOYSA-N 259.309 3.030 0 50 CGAA Cc1csc(NC(=O)c2cccc3c2CCCN3)n1 123759890 ZTLOPSNDJQXBMR-UHFFFAOYSA-N 273.361 3.062 0 50 CGAA CC(=O)NC1(c2cccc(C(F)(F)F)c2)CCC1 172801340 FWLRUWVKDKZUCH-UHFFFAOYSA-N 257.255 3.221 0 50 CGAA Clc1ccc2c(NCc3ccncc3)ncnc2c1 172831369 VQJADEDGWQRGHU-UHFFFAOYSA-N 270.723 3.290 0 50 CGAA Cc1cccc(N2CCC[C@@H](c3nccs3)C2)n1 157320287 QWJFGSBFYDDMNZ-GFCCVEGCSA-N 259.378 3.231 0 50 CGAA CC1=C[C@](O)(CCCCO[C@@H]2CCCCO2)CC1 45071809 DZHJJXWHPOXXNY-CABCVRRESA-N 254.370 3.171 0 50 CGAA CCCc1cc(NC(=O)N2CCC[C@H](CC)CC2)n(C)n1 179692204 KWBMSDYMFRESOY-ZDUSSCGKSA-N 292.427 3.417 0 50 CGAA CC1(C)C[C@H]1C(=O)NCc1c(F)cccc1Cl 337356964 BQSLUIVTDUUCGB-VIFPVBQESA-N 255.720 3.141 0 50 CGAA Cc1nn(C)c2nc(N3CCC[C@H]3c3ccccn3)sc12 95504995 QNRLWRSCDYDLOG-LBPRGKRZSA-N 299.403 3.075 0 50 CGAA O=C(COCC1CC1)N1CC2(CCC2)[C@@H]1c1ccccc1 294282265 TVYIZPBZOUINLB-KRWDZBQOSA-N 285.387 3.167 0 50 CGAA Cc1cc(=O)c2ccccc2n1CC[C@H]1CCCCN1C 95385956 LXCSMROIUSHJQK-OAHLLOKOSA-N 284.403 3.184 0 50 CGAA Clc1cccc(C2(c3nnc([C@H]4CCOC4)o3)CC2)c1 299745826 SRXYSHATQGARAN-JTQLQIEISA-N 290.750 3.307 0 50 CGAA CC(C)[C@H](NC(=O)c1ccncc1Cl)c1cccnc1 534649231 ARJHSLJTUBHULB-AWEZNQCLSA-N 289.766 3.257 0 50 CGAA Cc1nc(CN[C@H](C)c2nc(C3CCCC3)no2)oc1C 185326284 SYEWLIFUXHPSQX-SNVBAGLBSA-N 290.367 3.183 0 50 CGAA CCN1CCCC[C@H]1CNCc1cc(F)cc(Cl)c1 485706955 COJLNSQIILKRSS-HNNXBMFYSA-N 284.806 3.443 0 50 CGAA CNC(=O)c1cc2cccc(Br)c2s1 575434092 JWPHGSBJWYVPEP-UHFFFAOYSA-N 270.151 3.023 0 50 CGAA COCCNC(=O)c1ccc(-c2ccc(C)cc2)cc1 824424349 MILBKPGTYVFXIB-UHFFFAOYSA-N 269.344 3.038 0 50 CGAA CCOP(=O)(CCCO[C@@H]1CCCCO1)OCC 147714737 JJMYWICASCKLEP-GFCCVEGCSA-N 280.301 3.186 0 50 CGAA CCCn1ccc2cc(NC(=O)c3cnnc(C)c3)ccc21 170604995 YDACUMDAVKUSKO-UHFFFAOYSA-N 294.358 3.402 0 50 CGAA CN(CC(=O)Nc1ccc2cc[nH]c2c1)Cc1ccccc1 194824052 OVFFUVRSWBMNTI-UHFFFAOYSA-N 293.370 3.238 0 50 CGAA CCC(F)(F)CSc1nnc(N2CCCC2)s1 585132949 JENLROBCTYAEPI-UHFFFAOYSA-N 279.381 3.276 0 50 CGAA C[C@H](c1cccnc1)N(C)C(=O)N1CCC=C(Cl)C1 1616037587 DEOQDJLAKVBSJV-LLVKDONJSA-N 279.771 3.023 0 50 CGAA C[C@@H]1CC[C@H](N2CCC(N3CCCCC3)CC2)C1 217659 ZDIFTFWJHWYIBN-ZBFHGGJFSA-N 250.430 3.125 0 50 CGAA CCC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1 5818915 QVBOTMGSBYXVJQ-LLVKDONJSA-N 291.222 3.387 0 50 CGAA in-vitro COCCC(=O)N1CCC[C@H](CCc2ccccc2C)C1 12075631 UPWQPPNAJLMKDP-MRXNPFEDSA-N 289.419 3.203 0 50 CGAA CCCC(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 15659856 GJLWUDUXCXBVHL-UHFFFAOYSA-N 294.358 3.468 0 50 CGAA C[C@H](O)c1cccc(-c2ccc3c(c2)CN(C)C3=O)c1F 1875249670 OPGAAJWQLJCCHN-JTQLQIEISA-N 285.318 3.132 0 50 CGAA CC(C)(C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 180677 BKTGQFHRGFGWHQ-UHFFFAOYSA-N 286.327 3.233 0 50 CGAA biogenic CCc1nn(C)cc1CN1CCC[C@H]1c1ccc(O)cc1 225548163 DMGAGTBEDWGFHP-KRWDZBQOSA-N 285.391 3.025 0 50 CGAA c1ccc2c(-c3noc(CCC4CCC4)n3)n[nH]c2c1 329709982 LXYRNIPJJIRDIH-UHFFFAOYSA-N 268.320 3.346 0 50 CGAA Cc1cc(Cl)cc(CN2CCCC[C@@H]2C(=O)O)c1 263370337 XVXKCYCBUILGIN-CYBMUJFWSA-N 267.756 3.088 0 50 CGAA c1ccc(-c2cnc3c[nH]nc3c2)c(OC[C@@H]2CCOC2)c1 904758189 NRWOHSRARHUNLD-GFCCVEGCSA-N 295.342 3.040 0 50 CGAA Cc1cc(NC(=O)c2ccc(F)cc2Cl)nc(C)n1 1132188179 UESUCFFKJKKHAL-UHFFFAOYSA-N 279.702 3.138 0 50 CGAA COc1cccc(CCNCc2c(F)cccc2F)c1 19564602 KAXAHEQYXOJICY-UHFFFAOYSA-N 277.314 3.306 0 50 CGAA Cn1c(Oc2ccccc2Cl)nc2ccncc21 1875327246 RIYXTIIGPANUEG-UHFFFAOYSA-N 259.696 3.414 0 50 CGAA c1ccc2c(c1)CC[C@@H]1[C@H](Nc3cccc4nncn34)C[C@@H]21 1875308048 QUCUPGUFCSOREW-HRCADAONSA-N 290.370 3.260 0 50 CGAA c1cc(CNc2nc(C3CC3)ns2)c2nsnc2c1 952992685 BMHWIDGAXBBXPB-UHFFFAOYSA-N 289.389 3.032 0 50 CGAA FC1(F)C[C@H]1CCN1CCCc2ccccc2C1 2046576349 ATCRYTNKBDGVRF-CQSZACIVSA-N 251.320 3.480 0 50 CGAA O=C1OC(c2ccccc2)=NC1=Cc1ccccc1F 2053466579 KWHLRZLVGDQLNC-UHFFFAOYSA-N 267.259 3.170 0 50 CGAA O=S(=O)(c1ccccc1-c1ccccc1)N1CC[C@H]2C[C@H]21 2325870473 YWJGDHOBKFWUFM-GOEBONIOSA-N 299.395 3.137 0 50 CGAA Cc1cc2nc(-c3cccnc3)cc(C(F)(F)F)n2n1 171007 OZWWOUOWTGDLLH-UHFFFAOYSA-N 278.237 3.119 0 50 CGAA CCOC(=O)c1c(Nc2ccccc2N)cc(C)nc1C 243014 VWXGPJLIJVFVGY-UHFFFAOYSA-N 285.347 3.201 0 50 CGAA COc1ccc(CNC(=O)c2ccc(OC(C)C)cc2)cc1 460801 KSVACLVZGDWSPR-UHFFFAOYSA-N 299.370 3.412 0 50 CGAA Cc1ccc(OCC(=O)Nc2nc(C)c(C)s2)cc1 468108 ZSWKSQKDNXVVFR-UHFFFAOYSA-N 276.361 3.086 0 50 CGAA Cc1coc2cc3oc(=O)c(CCC(=O)O)c(C)c3cc12 3881757 GPVASUMRUOWISE-UHFFFAOYSA-N 286.283 3.173 0 50 CGAA biogenic O=C(Nc1cccc(Cl)c1)Nc1ncccc1O 4542297 LBFVVHJHSZCHBK-UHFFFAOYSA-N 263.684 3.085 0 50 CGAA Fc1ccc(-c2ccc(CNC[C@H]3CCCO3)o2)cc1 6730556 JXYZWTJKUBFSIT-CQSZACIVSA-N 275.323 3.354 0 50 CGAA CC(C)NC(=O)c1cccc(OCc2ccccc2)c1 7668494 NKEUZRKHCWSICR-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA CN(C)CCN(Cc1ccccc1)Cc1ccccc1F 22027725 UQRKDWCCRHUHKH-UHFFFAOYSA-N 286.394 3.390 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1ccccc1C(F)(F)F 100503236 VVNAKZIRVIKGQU-UHFFFAOYSA-N 284.155 3.410 0 50 CGAA Cn1cnc(-c2ccccc2)c1-c1ccc(C(=O)O)cc1 65491052 CMAABANUYMAWIV-UHFFFAOYSA-N 278.311 3.452 0 50 CGAA COc1cccc([C@@H]2CCN(CCC(C)(C)C)C[C@H]2O)c1 65397246 IUEFBEFBJHTELF-DLBZAZTESA-N 291.435 3.282 0 50 CGAA O=C(Nc1ccccc1)OC[C@H]1CCCN2CCCC[C@H]12 198824 OVSLXLJKOJXULE-GDBMZVCRSA-N 288.391 3.500 0 50 CGAA biogenic C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccco1 461739 YINJCFPVTBYJLA-SNVBAGLBSA-N 259.280 3.400 0 50 CGAA COC(=O)C[C@@H](c1ccsc1)n1c(C)ccc1C 1393778 LJMGHQJXCCTVRU-ZDUSSCGKSA-N 263.362 3.319 0 50 CGAA c1ccc(Cn2nnc(C3(c4ccccc4)CCC3)n2)cc1 72447027 CJLURMAWGPRHTG-UHFFFAOYSA-N 290.370 3.191 0 50 CGAA COc1ccc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)o1 219970206 NQIWTHPABQTBCE-MRVPVSSYSA-N 294.376 3.195 0 50 CGAA CCSc1ccccc1NC(=O)[C@@H](C)n1cccn1 48656228 LTHPLUCRJNQILJ-LLVKDONJSA-N 275.377 3.195 0 50 CGAA CSc1cccc(NC(=O)NCCC[C@H]2CCOC2)c1 96141143 NZBZBVORERSRJY-LBPRGKRZSA-N 294.420 3.347 0 50 CGAA CCc1cc(NC(=O)c2ccc(C)n2C)ccc1C 540899681 PDGOLFPFRBADGL-UHFFFAOYSA-N 256.349 3.457 0 50 CGAA c1ccc(CC2(c3nnc([C@@H]4CCOC4)o3)CCC2)cc1 299744766 PTSBMMSWDRWMQF-CQSZACIVSA-N 284.359 3.238 0 50 CGAA CCCCn1ncnc1Cc1ccc(O)c(Cl)c1 822889658 XSIHWRCXESGTOO-UHFFFAOYSA-N 265.744 3.028 0 50 CGAA O=C(Nc1cccc(F)c1)[C@H]1COc2cc(F)ccc2C1 1351774791 BHMFFODDNLSJDJ-LLVKDONJSA-N 289.281 3.155 0 50 CGAA C[C@H]1Cc2cc(NC(=O)c3cc(C4CC4)no3)ccc2O1 885599670 XDNBUSUWCWVLFG-VIFPVBQESA-N 284.315 3.128 0 50 CGAA CCS[C@@H]1CC[C@@]1(O)CNCC1CCC(C)CC1 170591153 DTHXYFOFIHKZSV-NEXFUWMNSA-N 271.470 3.049 0 50 CGAA Cc1ccnc(N2CCO[C@@H](c3cccs3)C2)c1 170665061 NZSWPQJOCYLHJR-GFCCVEGCSA-N 260.362 3.029 0 50 CGAA Cc1c([C@@H](C)Nc2nc(C(C)(C)C)ns2)cnn1C 188447387 OLCLAIGSKHPGHN-MRVPVSSYSA-N 279.413 3.051 0 50 CGAA Cc1c[nH]cc1C(=O)N[C@H](c1ccc(Cl)nc1)C1CC1 585087996 GEQTZIYDGIAYRM-AWEZNQCLSA-N 289.766 3.253 0 50 CGAA OC1([C@H]2CCCN2Cc2c(Cl)cccc2Cl)CC1 1772809864 GDUVQCFZOOICFB-CYBMUJFWSA-N 286.202 3.483 0 50 CGAA Cc1cc(N(C)C[C@@H]2CCOC2)nc2cc(F)ccc12 1506429085 VBKNMSCKVIFVEG-LBPRGKRZSA-N 274.339 3.155 0 50 CGAA Cc1ccc(NC(=O)NCc2ccc(F)cc2)cc1 1001943 VPAPSAYQXBNICD-UHFFFAOYSA-N 258.296 3.456 0 50 CGAA Cc1ccc(C(=O)N2CCC(C)CC2)c(F)c1F 1118785 XFYGSOYLIPCFGS-UHFFFAOYSA-N 253.292 3.145 0 50 CGAA CC(C)(C)c1cc(-c2cccc(CC(=O)O)c2)[nH]n1 1875249259 NFBIAGIBHQCVKI-UHFFFAOYSA-N 258.321 3.001 0 50 CGAA Cc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1 2884867 BIAJJIDHPRBYLD-UHFFFAOYSA-N 272.323 3.498 0 50 CGAA Cc1oc2ccccc2c1CN(CC(=O)O)CC(C)C 124221588 JKSNDKRXEWCQBF-UHFFFAOYSA-N 275.348 3.284 0 50 CGAA C=CC(=O)Nc1ccc(N2CCCCC2)cc1C(C)=O 1772718312 CJBUWXOEXBJZCH-UHFFFAOYSA-N 272.348 3.004 0 50 CGAA C=CC(=O)Nc1ccc(Cl)cc1N1CCCCC1 1772718367 YNHYZHBKDANLFN-UHFFFAOYSA-N 264.756 3.455 0 50 CGAA Cc1cc(C)c(NC(=O)c2c(C)noc2C)c(C)c1 5559665 IZAUQPICDCMEES-UHFFFAOYSA-N 258.321 3.469 0 50 CGAA C[Si](C)(CCCCOCCN)c1ccc(Cl)cc1 169907361 HZADUNXTBVTIMB-UHFFFAOYSA-N 285.891 3.011 0 50 CGAA CCCc1ccc(CN2CCc3[nH]nc(C4CC4)c3CC2)o1 1857667212 VDGHQHULIMPXHJ-UHFFFAOYSA-N 299.418 3.433 0 50 CGAA C[C@H](c1noc([C@H]2CCCO2)n1)c1c(F)cccc1F 328593761 GHGZXNYFFADNBT-GZMMTYOYSA-N 280.274 3.351 0 50 CGAA CC(=O)NCc1ccc(-c2cnc3cc(F)ccc3c2)nc1 1875247517 NNLMPUYHBJXIPM-UHFFFAOYSA-N 295.317 3.072 0 50 CGAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 189961 WFVAMCNYBITPBJ-UHFFFAOYSA-N 280.279 3.385 0 50 CGAA biogenic C[C@@H]1CCC[C@@H](N2CCN(Cc3ccccc3)CC2)C1 19637308 NSCVTMGYYPFBSJ-SJLPKXTDSA-N 272.436 3.383 0 50 CGAA CC(C)C(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 264592526 HCTSEMKLTBWENX-OAHLLOKOSA-N 295.810 3.268 0 50 CGAA Cc1ccoc1CN[C@@H](c1nc(C2CC2)no1)C(C)C 266236558 WADNEKCNBGJMJI-CYBMUJFWSA-N 275.352 3.335 0 50 CGAA CCOC(=O)[C@H]1CCCCN1Cc1ccc(Cl)cc1 240571 DASRZBBOSLMBCC-CQSZACIVSA-N 281.783 3.258 0 50 CGAA CN(C)c1nnc(SCC23CCC(C)(CC2)OC3)s1 952993036 UTNWKIJERVAQSO-UHFFFAOYSA-N 299.465 3.046 0 50 CGAA OC[C@H]1CCCN(c2nc(Cl)cc3ccccc23)C1 1875337204 QELQGDOTMYIMKJ-NSHDSACASA-N 276.767 3.097 0 50 CGAA CC(C)=CCCc1nc(-c2ccccn2)nn1[C@@H]1CCOC1 2100483778 NXFFEMWIPJXZSF-CQSZACIVSA-N 298.390 3.200 0 50 CGAA Cc1c(CNc2ncc3ncn(C)c3n2)oc2ccccc12 2100555633 ZQOMUADTJGMRSE-UHFFFAOYSA-N 293.330 3.030 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2CN[C@H]1CCCOCC1 2325740735 HRUSDZXFQDTFDB-STQMWFEESA-N 280.437 3.030 0 50 CGAA CC[C@@H](c1ccccc1F)n1cc(C(O)(CC)CC)nn1 2325771026 SJYFBUNJZGAUOU-AWEZNQCLSA-N 291.370 3.424 0 50 CGAA O=C1CC[C@@H](CC(=O)N2CCC[C@@H](C3CCC3)CC2)C1 2325781108 LPHAIOHTBMRDRT-UKRRQHHQSA-N 277.408 3.175 0 50 CGAA CCOc1ccc(NC(=O)COc2cccc(C)c2)cc1 123418 PBLNLLVWPKQRHA-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA CCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 178826 JQYIXGWWNDPQCL-UHFFFAOYSA-N 266.680 3.070 0 50 CGAA CN(C)CCOC(=O)c1sc2ccccc2c1Cl 195505 PADDSAMWWZFBND-UHFFFAOYSA-N 283.780 3.273 0 50 CGAA Cc1cccc(C)c1NC(=O)COc1ccccc1 236324 TUTXAZQNHSFZCR-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA CC(=O)N1N=C(C2CCCCC2)OC12CCCC2 286085 HHHYMFKSMNVQEE-UHFFFAOYSA-N 250.342 3.029 0 50 CGAA CC(=O)c1ccc(N2CCN(Cc3ccc(C)o3)CC2)cc1 757132 JTTGZNRPHCDJHI-UHFFFAOYSA-N 298.386 3.113 0 50 CGAA COCCNC(=O)c1cc2sc3ccccc3c2s1 1898873 GZBOGSVHLNBYHJ-UHFFFAOYSA-N 291.397 3.492 0 50 CGAA O=C(NCc1ccc(F)cc1)[C@@H]1C[C@H]1c1ccccc1 2749801 AFUNYSZTEXFEJW-JKSUJKDBSA-N 269.319 3.246 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)C1c1ccccn1 3833014 ODSCALVNUPTBRM-UHFFFAOYSA-N 273.291 3.398 0 50 CGAA Cc1nc2ccccc2c(O)c1CN1CCC[C@@H](C)C1 8700914 ULYRNJXBIWKSGT-GFCCVEGCSA-N 270.376 3.481 0 50 CGAA biogenic N[C@@H]1C[C@H]1c1cc(Br)cc(Br)c1 307325122 IBWKSKSNHSQCDO-DTWKUNHWSA-N 290.986 3.026 0 50 CGAA Cc1ccc(C)c(OC2CCN(CCCC(=O)O)CC2)c1 116370121 IXCRCLAACQXMBT-UHFFFAOYSA-N 291.391 3.011 0 50 CGAA Cn1nccc1CN1CCC(Cc2ccccc2F)CC1 20866746 GOVFMOUYMSOFCZ-UHFFFAOYSA-N 287.382 3.014 0 50 CGAA Nc1nc2c(-c3ccccc3CO)cc(F)cc2s1 67804236 OFIAETAAGFRJBR-UHFFFAOYSA-N 274.320 3.177 0 50 CGAA O=C(Oc1ccc(-c2ccccc2)nn1)c1cccs1 1059557 WIJDBDCYFCOSHK-UHFFFAOYSA-N 282.324 3.424 0 50 CGAA in-vivo Cc1ccc(C)c(O[C@H](C)C(=O)N2CCCCCC2)c1 13710315 REPSYJXGAVPKLW-OAHLLOKOSA-N 275.392 3.473 0 50 CGAA Cc1ccc([C@H]2NC(=O)c3c(sc4c3CCC4)N2)cc1 6814871 POVLMLBJSYJPRO-AWEZNQCLSA-N 284.384 3.399 0 50 CGAA CSCC(C)(C)C(=O)N1CCC(OC2CCCC2)CC1 253397353 WJLXWRQTIRSQFB-UHFFFAOYSA-N 299.480 3.326 0 50 CGAA Nc1cc(Cl)ccc1Cc1nc2ccccc2[nH]1 217043095 TZZKXJVWEIXYCG-UHFFFAOYSA-N 257.724 3.389 0 50 CGAA Cc1cnn(C)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2 215564565 REISAAWNBLCKGB-CZUORRHYSA-N 261.413 3.129 0 50 CGAA CCc1ccc(CN(C)CC[C@H](O)c2ccccc2)nc1 216135829 SYFDFYFZEKPDPL-SFHVURJKSA-N 284.403 3.200 0 50 CGAA Cc1nnc(NC(=O)C2(Cc3ccccc3)CCC2)s1 159304146 SLWWDDWQILHNBO-UHFFFAOYSA-N 287.388 3.198 0 50 CGAA CCN(C(=O)c1ncn(C(C)(C)C)n1)c1ccccc1C 291611983 CKEQVEGYFUEPLZ-UHFFFAOYSA-N 286.379 3.008 0 50 CGAA Oc1cccc(CN2CCO[C@H](c3ccc(F)cc3)C2)c1 179429308 LDSKIPIIBNTOHR-KRWDZBQOSA-N 287.334 3.105 0 50 CGAA CCn1ccnc1C1CCN(Cc2ccccc2)CC1 91793662 HVYMBAWQMYERMW-UHFFFAOYSA-N 269.392 3.283 0 50 CGAA Cc1ccc(C2(N[C@H](C)Cn3ccnc3C)CC2)cc1 534587190 LIDJUGDKJQZRBC-CQSZACIVSA-N 269.392 3.167 0 50 CGAA Cc1ccc([C@H](C)NC2CCN(Cc3ccco3)CC2)cn1 584895716 UPAZWZDOCWYPMB-HNNXBMFYSA-N 299.418 3.298 0 50 CGAA COCCN(Cc1ccc(C)s1)C(=O)[C@H]1CC1(C)C 952970085 HFDQQAPGGZURIG-CYBMUJFWSA-N 281.421 3.078 0 50 CGAA C[C@H](NCc1ccc(OCCO)cc1)C1=CCCCC1 952983120 OJPRAVYACZNXPC-AWEZNQCLSA-N 275.392 3.036 0 50 CGAA CO[C@@H]1CC[C@@H](N2CCC(C(=O)c3ccccc3)CC2)C1 408518876 GWSUDIAXIRBSJG-IAGOWNOFSA-N 287.403 3.149 0 50 CGAA CC[C@@H](Cn1ccnc1)NCc1c(Cl)cncc1Cl 952861519 HRHPYJXLIIAEOH-JTQLQIEISA-N 299.205 3.153 0 50 CGAA COc1cc(CNC2(c3ccc(F)cc3)CCCC2)on1 660063705 DMAZVSWPPFULMQ-UHFFFAOYSA-N 290.338 3.381 0 50 CGAA Oc1cncc(-c2noc([C@@H]3CC[C@H](C(F)(F)F)C3)n2)c1 1616036496 NMSLJNUTNHULTR-APPZFPTMSA-N 299.252 3.283 0 50 CGAA Nc1ccnc(-c2nc(C3(Cl)CC3)cs2)c1 1616034964 IGHRGXBEQBCFOE-UHFFFAOYSA-N 251.742 3.015 0 50 CGAA Cc1cc(CN=c2[nH]c(Cl)nc3[nH]ccc23)cs1 1875272091 AYJDSQWNDULKLC-UHFFFAOYSA-N 278.768 3.015 0 50 CGAA Cc1ccc(CN[C@@H](C)c2nncn2C(C)C)s1 1506431492 MJORSCCAMCBCJU-NSHDSACASA-N 264.398 3.080 0 50 CGAA FC(F)(F)c1ccc2[nH]nc(Br)c2c1 16158990 NJWMXXMBNBUURG-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro CCCC[C@H](Oc1cc(F)cc(F)c1)C(=O)OCC 1582939700 SESDZAJBDKERAG-ZDUSSCGKSA-N 272.291 3.466 0 50 CGAA COc1cc(Br)cc2cnc(Cl)nc12 35635958 AJDRLOKFLWCFAY-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA in-vitro CC1CCN(CC(=O)Nc2ccc(C(C)C)cc2)CC1 7446960 PLJIMBNNPXDVNT-UHFFFAOYSA-N 274.408 3.480 0 50 CGAA Cc1c(C(=O)NCCc2ccncc2)oc2c(F)cccc12 11934003 UZGVKYSHVQJYTE-UHFFFAOYSA-N 298.317 3.248 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1 14002787 KEMVAGCLGQUNRE-UHFFFAOYSA-N 274.364 3.051 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2ccccc2C)c1 16578275 CXNVGPDYYYDMMB-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA CC(C)=CCN1C[C@@H]2CC[C@H]1CN(Cc1nccs1)C2 248238641 DASKHSHLBJXFEB-CABCVRRESA-N 291.464 3.006 0 50 CGAA Cc1cccnc1NC(=O)c1cnc2ccc(F)cc2c1O 16652113 MCNKNWOAOWWVSP-UHFFFAOYSA-N 297.289 3.035 0 50 CGAA CCOc1ccccc1NC(=O)[C@@H]1Cc2ccccc21 353658046 MMVBYQQULNQARF-CQSZACIVSA-N 267.328 3.364 0 50 CGAA CC(C)n1cnc2ccc(CNc3cnc(F)cn3)cc21 952993516 YQTIJDVQRLCFGE-UHFFFAOYSA-N 285.326 3.158 0 50 CGAA O=C(NC1CC1)c1cc(-c2ccns2)nc2ccccc12 1875324221 MSDUAGWRVOFMCW-UHFFFAOYSA-N 295.367 3.251 0 50 CGAA COc1ccc(-c2cc(C)c3nc(C)nn3c2)cc1OC 1875303599 FEFIHKICWQCQAJ-UHFFFAOYSA-N 283.331 3.030 0 50 CGAA Cc1nn2c(CNc3ccccc3)nnc2c2ccccc12 1431637 DIGYQGFPZDVIMH-UHFFFAOYSA-N 289.342 3.198 0 50 CGAA COc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)c(F)c1 2325776525 VGQSVYNDEKBNQU-UHFFFAOYSA-N 297.329 3.337 0 50 CGAA O=C(CC1=CCCC1)N1CC2(CC2)Oc2ccccc21 2325797138 OUYYPZKXRJFALY-UHFFFAOYSA-N 269.344 3.445 0 50 CGAA O=C(NCc1ccccn1)c1ccc(Cl)c(Cl)c1 27777 MZUWSCVICZCORC-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1 208576 CMJGBTXOHJQXLC-UHFFFAOYSA-N 253.305 3.022 0 50 CGAA C[C@@H](Cc1cccc(C(F)(F)F)c1)NC[C@H]1CCCO1 213997 QOCWURXZTFVSCH-SMDDNHRTSA-N 287.325 3.405 0 50 CGAA CCc1ccc(C(=O)COC(=O)c2cccs2)cc1 482449 FICMKUVLQYGBSU-UHFFFAOYSA-N 274.341 3.350 0 50 CGAA Cc1ccc(OC(=O)c2ccc3snnc3c2)cc1 780642 LVMNBWVOANOHJB-UHFFFAOYSA-N 270.313 3.219 0 50 CGAA COc1ccc(CC(=O)NCc2ccccc2Cl)cc1 1168603 GSWKVGYFHVZGLC-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA CCN(CC)CCOCCOc1cc(C)cc(C)c1 2465966 JQUVSWJCVBFBRD-UHFFFAOYSA-N 265.397 3.041 0 50 CGAA CCCNC(=O)c1ccccc1NC(=O)c1ccccc1 2739688 YMQSFQSUXVSHEM-UHFFFAOYSA-N 282.343 3.079 0 50 CGAA CC1=C(C)C[C@@H](C(=O)Nc2ccc(F)cc2)[C@H](C(=O)O)C1 4724207 ZGBLTHFVCZYUPH-ZIAGYGMSSA-N 291.322 3.211 0 50 CGAA COc1ccccc1CC(=O)NC1C2CC3CC(C2)CC1C3 6698412 YOFOZIUWVMUUPX-UHFFFAOYSA-N 299.414 3.179 0 50 CGAA COc1ccc(-n2nc(-c3cccc(OC)c3)cc2O)cc1 100139199 IUDIKYQZKFUYEU-UHFFFAOYSA-N 296.326 3.262 0 50 CGAA CCCOc1ccc(S(=O)(=O)NC2CCCC2)cc1C 8714632 YDCOFZASLAVAKJ-UHFFFAOYSA-N 297.420 3.005 0 50 CGAA Cc1c[nH]c(CN(C)CCc2c(F)cccc2Cl)n1 20450414 CWJJQHRNCZLUFQ-UHFFFAOYSA-N 281.762 3.185 0 50 CGAA CSCC[C@H](C)NCC1CCN(C2CCCC2)CC1 65396015 GPYLUUKPHGSCIQ-AWEZNQCLSA-N 284.513 3.372 0 50 CGAA C[C@@H]1c2cccn2CCN1Cc1ccc2cccc(O)c2n1 67654664 OJPYOFYGHIGGPF-CYBMUJFWSA-N 293.370 3.319 0 50 CGAA COc1ccccc1-c1ccnc(N2CCCCC2)n1 67320811 WPJPKRMHHIBUGP-UHFFFAOYSA-N 269.348 3.143 0 50 CGAA Cc1sc(/C=C/c2nn(C)c(C)c2Cl)nc1C(=O)O 421133611 WBXVYVCXSCGOIO-SNAWJCMRSA-N 297.767 3.015 0 50 CGAA C[C@H]1C[C@H](N[C@H]2CCC[C@H]2CO)c2ccsc2S1 300410065 DLNQRWWFBOLPLX-UKJIMTQDSA-N 283.462 3.424 0 50 CGAA Cc1nc(CNc2ncnc3c(F)cccc23)sc1C 252483086 DUPLNBDPFVGWQS-UHFFFAOYSA-N 288.351 3.454 0 50 CGAA CCC(=O)Nc1cc(NC(=O)C(C)(C)C)ccc1C 36567129 WJZDKTPSQUCVKQ-UHFFFAOYSA-N 262.353 3.328 0 50 CGAA CCCCOc1ccc(CN2CC[C@@H](N)C[C@H]2C)cc1 240551621 GUYBGSUMBRUEQS-GDBMZVCRSA-N 276.424 3.177 0 50 CGAA COc1ccc(Cn2cc(-c3cncc(OC)c3)cn2)cc1 426443510 YJARONROOMFWQO-UHFFFAOYSA-N 295.342 3.011 0 50 CGAA CCc1nc(NCCCOC)c2cc(CC)sc2n1 41090087 RGSXLCQERVZZBM-UHFFFAOYSA-N 279.409 3.265 0 50 CGAA C[C@H]1CN([C@H]2C=CCCC2)CCN1[C@@H]1C=CCCC1 229689250 WMMCZZMVJCNODN-YESZJQIVSA-N 260.425 3.210 0 50 CGAA CC(C)(C)C(=O)CN1C2=NCCCCN2c2ccccc21 334163471 UCLURJFGJYUPQQ-UHFFFAOYSA-N 285.391 3.078 0 50 CGAA Cc1nc(C)c(C)c(NC[C@H]2CCN(c3ccccc3)C2)n1 92019433 DRUUDWQDKZRBFQ-MRXNPFEDSA-N 296.418 3.340 0 50 CGAA C[C@@H]1CN(C(=O)c2sccc2Cl)C[C@@]1(O)C1CCC1 92061585 QDSJIZLTTYUQPG-OTYXRUKQSA-N 299.823 3.025 0 50 CGAA O=C(O)c1ccc(-c2cc(F)cc3cccnc23)c(O)c1 534651817 UDUVESOVGNFMFT-UHFFFAOYSA-N 283.258 3.445 0 50 CGAA Cc1cccc([C@H](C)n2cnc3c(C)c(C)ccc3c2=O)n1 584884911 YBJFWRKLHQUFCN-AWEZNQCLSA-N 293.370 3.326 0 50 CGAA Cc1cccc(C[C@H](C)Nc2nnc(C(C)C)s2)n1 670448482 JVZGXHOAXZHNOA-NSHDSACASA-N 276.409 3.408 0 50 CGAA C=CC(=O)N[C@@H](c1cccc(Cl)c1)c1ccccn1 1335284094 OJSOYKYLTTULOJ-HNNXBMFYSA-N 272.735 3.127 0 50 CGAA Cc1cccc([C@@H]2CCCN2C(=O)[C@H](C)C2CC2)n1 167190773 VRUVQDPITUGGRA-DOMZBBRYSA-N 258.365 3.100 0 50 CGAA C[C@@H](C1CC1)n1cc(NCc2cccc3nsnc23)cn1 1656133227 QYGJKJXRAMRJNY-JTQLQIEISA-N 299.403 3.471 0 50 CGAA CCCn1nc(C)cc1NC(=O)[C@@H]1CCc2ccccc21 1529180925 MWGBKHINNCQKNT-OAHLLOKOSA-N 283.375 3.270 0 50 CGAA C[C@H](NC(=O)COc1ccccc1F)c1ccccc1 5104995 CKHAZGFHZSPZEI-LBPRGKRZSA-N 273.307 3.082 0 50 CGAA c1cc(-n2cc(Nc3ncnc4sccc34)cn2)ccn1 589150031 QLVBGERZVZLXNV-UHFFFAOYSA-N 294.343 3.016 0 50 CGAA CC[C@H](C)NC(=O)CSCc1ccc(Cl)cc1 15769325 XQWPFGREDVVCHD-JTQLQIEISA-N 271.813 3.488 0 50 CGAA O=C(N[C@H]1CCC12CCCCC2)c1cc2c(nn1)CCCC2 1875356159 HVQLRGAMXNZGCW-INIZCTEOSA-N 299.418 3.198 0 50 CGAA CO[C@H](C)C(=O)Nc1cccc(-c2ccc(C)cc2)n1 886983244 RCGLXZRZOYKXMW-GFCCVEGCSA-N 270.332 3.030 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](CC(=O)O)CC[C@@H]2C1 1772715633 AJANMJPYZZWUAI-YNEHKIRRSA-N 297.395 3.134 0 50 CGAA CCc1ccc2[nH]ccc(=N[C@H](C)c3noc(C)n3)c2c1 1324486647 RAHYIJVXGYCEPI-SNVBAGLBSA-N 282.347 3.084 0 50 CGAA COc1ccc(CCCC(=O)Nc2onc(C)c2C)cc1 267282079 XUESSUQQLNVPCM-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA CCC[C@@H]1COCCN1Cc1ccc2ccccc2n1 65409482 AXYIFXNNBIDKKJ-MRXNPFEDSA-N 270.376 3.236 0 50 CGAA COc1c(C)cccc1C(=O)Nc1cccc2nsnc12 4488699 NTUFQURIHCFWIN-UHFFFAOYSA-N 299.355 3.261 0 50 CGAA Cc1cc(-c2cc(N)cc3c2OCCCO3)ccc1O 2325793513 XSXCIRGJNUEKRA-UHFFFAOYSA-N 271.316 3.111 0 50 CGAA Cc1ccnc(NC(=O)Cc2ccc(Cl)cc2)c1 30567 GJWKBVARICXJFK-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA CCOC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1 227279 MOVXNHXUSMSOGD-UHFFFAOYSA-N 282.771 3.373 0 50 CGAA CNC(=O)[C@H](Sc1ccccc1)c1ccccc1 373127 IZPRKJSUKRJRKJ-CQSZACIVSA-N 257.358 3.266 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2)cc1 399680 XZZYTZRNASBIQM-UHFFFAOYSA-N 283.331 3.313 0 50 CGAA Cc1ccccc1N1C(=O)C[C@H](Cc2ccccc2)C1=O 608669 FRYGILQJZLNONQ-HNNXBMFYSA-N 279.339 3.117 0 50 CGAA Cc1ccc(-c2cc(C(=O)Nc3cccnc3)no2)cc1 815065 BZNMRSZLUDRMKC-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3 2479791 XJWOFCGCBRNTFO-UHFFFAOYSA-N 258.317 3.243 0 50 CGAA COc1ccccc1[C@]1(CC(=O)O)CCO[C@@H](C(C)C)C1 2549250 GONYBSKYFKDISY-NVXWUHKLSA-N 292.375 3.243 0 50 CGAA biogenic Cc1ccc(NC(=O)[C@H](C)N2CCc3ccccc3C2)cc1 3283517 DFSIBYDUUHDGLK-HNNXBMFYSA-N 294.398 3.380 0 50 CGAA Oc1nnc(C2c3ccccc3Oc3ccccc32)o1 4288612 FCKSJNBVCBGASY-UHFFFAOYSA-N 266.256 3.061 0 50 CGAA Clc1ccccc1OCCn1nnc2ccccc21 4487644 CPSGEEXHRIORJF-UHFFFAOYSA-N 273.723 3.164 0 50 CGAA Cc1cc(O[C@H](C)C(=O)N2CCCCC2)ccc1Cl 4842796 ISWUNOGDPVDTOC-GFCCVEGCSA-N 281.783 3.428 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2ccc(C(=O)O)cc2)c1 4865519 HIGRKPYNYZLQGR-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA COc1ccccc1NC(=O)c1cc(F)ccc1F 8943466 JMQJTWUZYQBBRQ-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA Cn1c(N2CCC[C@H]2c2cccnc2)nc2ccccc21 342701705 ASYQWXRDRYBKPD-HNNXBMFYSA-N 278.359 3.310 0 50 CGAA OC[C@@H]1CCCN(Cc2cccc3ccccc23)C1 23114836 UXGABAKZIQCAFX-CQSZACIVSA-N 255.361 3.044 0 50 CGAA CO[C@@H](C)c1cccc(-c2ccc(CNC(C)=O)cn2)c1 65452663 CRBYSAKOUFLBJH-LBPRGKRZSA-N 284.359 3.092 0 50 CGAA O=C(O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1 39927817 SBPFRERTSLXOFU-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA CCOC(=O)c1c(-c2ccc(Cl)cc2)c[nH]c1N 168552 NQNSZJDUQCPCEU-UHFFFAOYSA-N 264.712 3.094 0 50 CGAA CCc1ncnc(N2CC(C)(C)[C@H]2c2ccncc2)c1F 242273527 YDLXTWVYFYLKOY-CQSZACIVSA-N 286.354 3.161 0 50 CGAA CCNc1nnc(SCc2nc(C)cs2)s1 173326970 HPBUMXZRVRRMPV-UHFFFAOYSA-N 272.424 3.027 0 50 CGAA Clc1ccc(C2(c3nc([C@H]4CCOC4)no3)CC2)cc1 89783049 LYLPXRNYZXJNQV-JTQLQIEISA-N 290.750 3.307 0 50 CGAA Cc1cc(-c2ccc(F)c3cccnc23)c[nH]c1=N 426563100 JHTMPAWPJBXOKL-UHFFFAOYSA-N 253.280 3.157 0 50 CGAA C[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccccc1 196645720 QYDIGVFTACDKDN-LBPRGKRZSA-N 277.364 3.102 0 50 CGAA Cc1nsc(NC(=O)c2ccc(C(C)(F)F)cc2)n1 293275514 VSBZLMIIHSVDAS-UHFFFAOYSA-N 283.303 3.211 0 50 CGAA Fc1ccc2[nH]c(C(F)(F)F)nc2c1Br 258329999 BTJAYVPQIRODJQ-UHFFFAOYSA-N 283.022 3.483 0 50 CGAA Cc1cccc(CC(=O)N2CCCCC[C@@H]2c2ncon2)c1 184142835 FFEZWBIMMVVILD-OAHLLOKOSA-N 299.374 3.064 0 50 CGAA CCOc1cc(Br)c(C(C)=O)cc1OC 257173756 WJOWMTKCHFMYCP-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA FC(F)Oc1c(S)cccc1Br 263625054 WISCOEXTYFDYSE-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA Cn1ccc2cc(CN3CCC[C@@H](c4cc[nH]n4)C3)ccc21 670457979 VMQICJJLIQHKBC-MRXNPFEDSA-N 294.402 3.281 0 50 CGAA COCC1(C(=O)N2CC[C@@H](C3CCCCC3)C2)CCC1 584896718 JABPZSPSQCOORT-OAHLLOKOSA-N 279.424 3.232 0 50 CGAA CC(C)CNC(=N)NCCc1cc2ccccc2s1 849031323 HHIPKVYFXDCQOG-UHFFFAOYSA-N 275.421 3.214 0 50 CGAA Cc1ccc(NCc2c(C)cccc2C)cc1-n1cnnn1 170634492 NGBHEXXJVLUCLS-UHFFFAOYSA-N 293.374 3.200 0 50 CGAA CC(C)(C)n1nnc2cc(Br)c(F)cc21 85477024 QFOIHMRBGJXXBH-UHFFFAOYSA-N 272.121 3.088 0 50 CGAA in-vitro O=C(Nc1ccc(N2CCCCCC2)cc1)[C@H]1CCCO1 170069231 BWRKJJVQHOXGPI-MRXNPFEDSA-N 288.391 3.185 0 50 CGAA O=C(c1ccoc1Cl)N1CCCCC[C@@H]1c1ncon1 192445000 QLJWDQPGVAZXDD-SNVBAGLBSA-N 295.726 3.074 0 50 CGAA COc1ccccc1[C@H]1NC(C)(C)C(=O)N1c1ccccc1 666180963 UGBZZGOTEDDUAG-INIZCTEOSA-N 296.370 3.109 0 50 CGAA Cc1cc(C)nc(N[C@@H](C)c2ccc(Cl)cn2)n1 669968423 REELWXWXLHTKAL-JTQLQIEISA-N 262.744 3.315 0 50 CGAA O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cccs1 621034 SXYRWQTWXXGOGD-UHFFFAOYSA-N 286.356 3.349 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(N)cc1 2867293 ZOOUWYGTWNUXLD-ZDUSSCGKSA-N 268.360 3.020 0 50 CGAA CCCCc1ccc(NC(=S)N2CCOCC2)cc1 2836993 PBRGZXWOWQAUGL-UHFFFAOYSA-N 278.421 3.058 0 50 CGAA Cc1noc(C)c1-c1nccn1-c1ccc2c(c1)C[C@H](C)O2 1772812312 KVIONPAEQDQFNP-JTQLQIEISA-N 295.342 3.468 0 50 CGAA CN(Cc1cccc2ccccc12)C[C@H]1CCC(=O)N(C)C1 1772810905 QIZHGZVEDYIPGR-OAHLLOKOSA-N 296.414 3.140 0 50 CGAA CCCCNC(=O)c1ccc(NC(=O)c2ccco2)cc1 12138355 XLPWXXJQWIERPR-UHFFFAOYSA-N 286.331 3.062 0 50 CGAA Cc1ccc(OCCCn2c(CO)nc3ccccc32)cc1 13153381 XQEOBBNMUJPWHH-UHFFFAOYSA-N 296.370 3.306 0 50 CGAA CC(C)(NC(=O)c1cccs1)c1nc(C2CCC2)no1 19219124 SWHPFLHIIISHPP-UHFFFAOYSA-N 291.376 3.064 0 50 CGAA COCCCNC(=O)/C=C/c1c(Cl)cccc1Cl 2774189 NMJKXTDJKLGBJV-VOTSOKGWSA-N 288.174 3.159 0 50 CGAA CCCn1ncc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1C 1857674767 XLHVXXXHFYBDTQ-ZNMIVQPWSA-N 289.423 3.158 0 50 CGAA CCN1CC[C@@H](n2ccnc2-c2ccc(F)cc2C)C1 1857731718 YGTATRJSIRAXST-CQSZACIVSA-N 273.355 3.264 0 50 CGAA COc1ccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)cc1C 1857734132 LALRKECPKQGURK-YQQAZPJKSA-N 298.386 3.435 0 50 CGAA C[C@@](O)(CNC(=O)c1cc(F)ccc1F)C1CCCCC1 240902771 IVGYSPYQRYVGHL-MRXNPFEDSA-N 297.345 3.026 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 3863443 ITEKNGVGEQERLK-ZJUUUORDSA-N 297.713 3.085 0 50 CGAA Brc1ccc2[nH]nc(Br)c2c1 14983560 YPNFVZZHYXRCKH-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA in-vitro CC[C@@H]1CCN(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)C1 153786494 YVQOPORKRCHVIE-VXGBXAGGSA-N 286.379 3.065 0 50 CGAA C[C@@]1(NCc2ccc(C(=O)O)cc2)CCOc2ccccc21 904261693 JUTRYJJCOXXBEZ-GOSISDBHSA-N 297.354 3.172 0 50 CGAA c1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1 19633143 SGUJYFIRHNIPPT-UHFFFAOYSA-N 280.415 3.047 0 50 CGAA CN(C(=O)c1noc2c1CCc1ccccc1-2)[C@@H]1CC1(C)C 1875271668 ARTSYBLUWMBGNM-CQSZACIVSA-N 296.370 3.311 0 50 CGAA Cc1cc(C)c(CN2CCNc3ccccc32)c(C)n1 1875355641 BZEPZQQWGOOEHB-UHFFFAOYSA-N 267.376 3.439 0 50 CGAA CCOC(=O)c1cc2cccc(Br)c2o1 38537035 PHNYOGFMKPEKDS-UHFFFAOYSA-N 269.094 3.372 0 50 CGAA in-vitro CCn1ncc(-c2ccc([C@H](C)N3CCOCC3)cc2)c1C 2100483039 NNFASJLWFVCDBW-AWEZNQCLSA-N 299.418 3.272 0 50 CGAA Cc1ccc([C@H](C)C(=O)N[C@@H]2CC[C@H]3C[C@H]3C2)cc1 2325754963 SGKMZCPFNBVEFS-QCEMKRCNSA-N 257.377 3.403 0 50 CGAA O=C1CCC(=O)N1c1ccc(Oc2ccccc2)cc1 55239 BLAOXYVYRDHYAX-UHFFFAOYSA-N 267.284 3.132 0 50 CGAA CN(N)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 291880 TZLATRIAIDVTTD-UHFFFAOYSA-N 276.343 3.121 0 50 CGAA NC(=O)N[C@@H](c1ccccc1)c1coc2ccccc12 437841 VNOYDRTXZGPBPE-HNNXBMFYSA-N 266.300 3.191 0 50 CGAA O=C(NC1CCCCC1)OCCOc1ccccc1 1739975 WTANOFCRPVYNDX-UHFFFAOYSA-N 263.337 3.124 0 50 CGAA COC(=O)c1ccccc1NC(=O)Nc1cccc(F)c1 1753347 RLXRLLYNDDBOEU-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA COc1ccccc1CC(=O)N1c2ccccc2C[C@H]1C 6698968 IDHKXAXSNUCGCK-CYBMUJFWSA-N 281.355 3.216 0 50 CGAA CCc1cccc(OCC(=O)NCc2cccs2)c1 6969017 GVUORKDCOTYYCL-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Br)c(C)c2)no1 8985799 UISDCAUTVFLIAB-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccccc2)CC1 55544012 YLMMCVGUYQFJAU-UHFFFAOYSA-N 266.388 3.317 0 50 CGAA CCOc1cccc(CN(CCO)CCc2ccccc2)c1 55036731 RWNJIJUZMDDNSO-UHFFFAOYSA-N 299.414 3.122 0 50 CGAA Cc1ccc(SCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101435976 SBTNZPMTBQJMEY-YDHLFZDLSA-N 275.417 3.392 0 50 CGAA CC[C@H](NCc1ccc(OC)nc1)c1cccs1 20186549 GZGBJUSMSSFPRE-LBPRGKRZSA-N 262.378 3.393 0 50 CGAA C/C(=C\c1ccco1)CN1CC[C@@H](n2nc(C)cc2C)C1 65424055 GJIPQRPMZJOSPN-LRFDDAOPSA-N 285.391 3.443 0 50 CGAA CSC1(C(=O)N[C@@H](C)CSc2ccc(C)cc2)CC1 353512562 FYWPHNDWNCSNJH-LBPRGKRZSA-N 295.473 3.487 0 50 CGAA CC1(C)CN(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CCO1 230135144 GUTSZAYQAOOQAP-PBFPGSCMSA-N 294.439 3.022 0 50 CGAA CCn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2 999837 GHTWVWGEDATQNQ-UHFFFAOYSA-N 289.766 3.297 0 50 CGAA Cc1nn(C(C)C)cc1CN[C@@H]1CCc2c(O)cccc21 281456594 TWUQGIKGWWVUJS-MRXNPFEDSA-N 285.391 3.255 0 50 CGAA Cc1cccnc1NC(=O)C(C(F)(F)F)C(F)(F)F 2975508 CENLNFIKFNUSNB-UHFFFAOYSA-N 286.175 3.069 0 50 CGAA biogenic CCSCCN1Cc2ccccc2O[C@H](C)C1 429140654 ZUKMMHHDOXNGDI-GFCCVEGCSA-N 251.395 3.023 0 50 CGAA COc1ccccc1-c1noc(-c2ccc(O)cc2)n1 32603548 KNJAJZJIWFPNNB-UHFFFAOYSA-N 268.272 3.118 0 50 CGAA CN(C)CCO[C@H](c1ccccc1)c1ccc(F)cc1 33641197 YKOCMDWBEFLPCK-QGZVFWFLSA-N 273.351 3.493 0 50 CGAA CCCCOCC(=O)Nc1cccc2ccc(O)cc12 154908621 OCMQEPNZIRSGCM-UHFFFAOYSA-N 273.332 3.301 0 50 CGAA Cc1ccccc1Cc1nnc(CN[C@H](C)C(C)(C)C)o1 128835479 VNIGVTCBIVJJBI-CYBMUJFWSA-N 287.407 3.493 0 50 CGAA Cc1cc(Cn2ccnc2-c2ccc3ccccc3n2)on1 71439375 UNJVHFHUACZIKR-UHFFFAOYSA-N 290.326 3.443 0 50 CGAA Cc1cnc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)nc1 451294900 INGZKEYAJRTMTA-RYUDHWBXSA-N 287.329 3.386 0 50 CGAA COc1ccc(NC(=O)[C@@H](C)c2cccc(C)c2)cn1 130209074 KBZMIOCZMYHQAL-LBPRGKRZSA-N 270.332 3.141 0 50 CGAA C[C@@H](C(=O)O)C(=O)N1CCCC[C@H]1c1cccc(Cl)c1 263545509 GOPKLKMSQLMGIB-MFKMUULPSA-N 295.766 3.114 0 50 CGAA C[C@H](O)c1cccc(-c2cc3ccccc3n2C)n1 426530802 LPELGEOGJCPQEV-NSHDSACASA-N 252.317 3.294 0 50 CGAA CN(Cc1cc(-c2ccccc2)[nH]n1)[C@H]1CCSC1 130642843 NOSNFXWMKGTVIN-AWEZNQCLSA-N 273.405 3.014 0 50 CGAA Cn1cc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2n1 147404341 SQQXZJVTMWCPKH-UHFFFAOYSA-N 287.269 3.104 0 50 CGAA in-vitro Cc1ccc(N2CCC[C@@](C)(c3ccccc3)C2)nn1 95386419 LAWKMQVRBMTEAE-QGZVFWFLSA-N 267.376 3.343 0 50 CGAA CCOC(=O)c1c[nH]c2ccc(C(C)(C)C)cc2c1=O 95705252 XJTQOCCGSVWPFH-UHFFFAOYSA-N 273.332 3.002 0 50 CGAA CCCCNc1ccccc1C(=O)NC[C@@H]1CCCOC1 179572036 NOQUUMNFJJLJBM-AWEZNQCLSA-N 290.407 3.055 0 50 CGAA Cc1ccc(N2CCC[C@@H](c3ccccc3C)C2)nn1 95523489 RDYXKAVKMRQBGF-OAHLLOKOSA-N 267.376 3.477 0 50 CGAA CCOC(=O)Cn1ccc2c3ccccc3nc-2c1C 334157447 UPLGTVJMHMLUCY-UHFFFAOYSA-N 268.316 3.013 0 50 CGAA CC(C)n1ccnc1[C@@H]1CCCN(Cc2cscn2)C1 95355828 FMRDYLFWDGOUGI-CYBMUJFWSA-N 290.436 3.300 0 50 CGAA O=C(N[C@H]1C[C@H](c2ccccc2Cl)C1)N1CCCC1 296633186 RFTBAPUZJQMBKG-HAQNSBGRSA-N 278.783 3.391 0 50 CGAA CC[C@@H](NC1CCCCCC1)c1ncnn1CC 534574487 JFBAMLVLVASMIJ-CYBMUJFWSA-N 250.390 3.062 0 50 CGAA CC(C)c1cc(CN(C)C(=O)c2ccncc2Cl)on1 299791420 FSJNMECFDDUCPG-UHFFFAOYSA-N 293.754 3.119 0 50 CGAA C[C@@H](NC(=O)Cc1n[nH]c2ccccc12)C1=CCCCC1 827857610 DMLFJNZIUMREOZ-GFCCVEGCSA-N 283.375 3.111 0 50 CGAA CC(=O)c1cccc(-c2ccc(C(=O)O)cc2F)c1 65350493 DSNWCRSNGNGLFJ-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro CN(Cc1cncnc1)C[C@@]1(c2ccccc2)CC1(C)C 952871830 DKVDBMJQRPVZDZ-GOSISDBHSA-N 281.403 3.276 0 50 CGAA CCOc1ccc(CN(C)C(=O)C=C2CCC2)cc1OC 86990777 GERCGFRXCLIVPW-UHFFFAOYSA-N 289.375 3.163 0 50 CGAA C[C@H](C[C@@H](O)c1ccc(F)cc1)NC1CCSCC1 170057705 QTHQSRZSGQMOFL-IAQYHMDHSA-N 283.412 3.123 0 50 CGAA Brc1ccc(SCc2cn[nH]c2)cc1 170617551 OMOXGBKLMJDAGD-UHFFFAOYSA-N 269.167 3.465 0 50 CGAA COC(CSc1nc2cc(Cl)ccc2o1)OC 170619146 GCTVSZYTEJGENS-UHFFFAOYSA-N 273.741 3.192 0 50 CGAA COc1nc(C)c(-c2cccc(C)c2C)cc1C(=O)O 565238912 RKXKUSIQXVEJON-UHFFFAOYSA-N 271.316 3.381 0 50 CGAA Cc1noc(C)c1N(C)Cc1ccc(C(=O)O)c(Cl)c1 652416146 KMJOAKZHPJHBEC-UHFFFAOYSA-N 294.738 3.279 0 50 CGAA COc1ccc(Cn2cnc3ccccc32)cc1OC 462370 DHRHZVSHNFHJMS-UHFFFAOYSA-N 268.316 3.102 0 50 CGAA Cn1ccnc1[C@H](O)c1ccc(OCc2ccccc2)cc1 509639 DUQGHXKEIJQUTQ-QGZVFWFLSA-N 294.354 3.081 0 50 CGAA C[C@H](O)c1ccc(-c2cccc(CC(=O)O)c2)cc1 1857717810 ZFDLRYGKWRUKFZ-NSHDSACASA-N 256.301 3.034 0 50 CGAA Cc1cccc(OCCCC(=O)N2CCCCC2)c1C 1786373 MQGIBHFGCRLOCJ-UHFFFAOYSA-N 275.392 3.475 0 50 CGAA CC(C)OCCC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 229852532 KDFRWCNTKZTAAY-DVOMOZLQSA-N 267.413 3.133 0 50 CGAA CC(C)Oc1ccc(I)cc1 34364362 NULYQBMKXDZCNQ-UHFFFAOYSA-N 262.090 3.078 0 50 CGAA in-vitro O=C(C1=CCCC1)N1CCC[C@H](Nc2ccccc2)C1 12202199 BCAWGAFZTGGBNI-INIZCTEOSA-N 270.376 3.200 0 50 CGAA CCNCCOC(c1ccccc1)c1ccccc1 4167777 USZGULIHQBCUKP-UHFFFAOYSA-N 255.361 3.402 0 50 CGAA CCn1ncc(CN[C@@H](c2ccccc2Cl)C(C)C)n1 585087120 KEWXZNPVHYHEBL-OAHLLOKOSA-N 292.814 3.438 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CC[C@H](C)c3ccccc32)[nH]n1 162846055 LXZWUFKFNOZBQX-IINYFYTJSA-N 269.348 3.087 0 50 CGAA CCOc1ccc2nc(NC(=O)C3CC3)sc2c1 474003 GQIFMUBFEHZVKX-UHFFFAOYSA-N 262.334 3.044 0 50 CGAA Cc1cn(C)c2cc(OC[C@@H]3C[N@@]3CC(C)C)ccc12 1875379702 UYRNUFGHUSZRKG-IFXJQAMLSA-N 272.392 3.206 0 50 CGAA Cc1nc(CN[C@H](C)COc2ccccc2)cs1 65374069 MKCDBSZBCITBDQ-LLVKDONJSA-N 262.378 3.009 0 50 CGAA CC(=O)Nc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 30063 PGUBEEOOYMZSGJ-GFCCVEGCSA-N 282.343 3.136 0 50 CGAA O=Cc1c(F)c(Cl)cc(Br)c1F 1857783596 ATRKGNJQPFWXHV-UHFFFAOYSA-N 255.445 3.193 0 50 CGAA C[C@H]1C[C@@H](C(=O)NC23CCCC2CCC3)C[C@@H](C)O1 2325800231 YXCJYJGAFOPTQB-RRJNSSHWSA-N 265.397 3.029 0 50 CGAA O=C(N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)c1ccccc1 120414295 IIHSSEFLIGMCPO-IXDOHACOSA-N 263.340 3.145 0 50 CGAA CCOC(=O)c1cc(Cl)c(C(=O)OCC)cc1Cl 405795 NIBXAOXBKXLOOJ-UHFFFAOYSA-N 291.130 3.347 0 50 CGAA COc1ccccc1OCCn1c(C)nc2ccccc21 615627 DWMSXIDHHDAFBA-UHFFFAOYSA-N 282.343 3.432 0 50 CGAA OCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12 1807498 VLWPGSFVACWFTB-UHFFFAOYSA-N 299.761 3.354 0 50 CGAA O=C(NCc1cccs1)[C@H]1C[C@@H]1c1ccccc1 2748525 RLZCOTCJFPRKKJ-KGLIPLIRSA-N 257.358 3.168 0 50 CGAA O=C(COc1ccccc1)c1c[nH]c2ccccc12 2866495 UFIMAFZPAYONGW-UHFFFAOYSA-N 251.285 3.430 0 50 CGAA COc1ccc(C2=NN(C(=O)c3ccc(C)cc3)CC2)cc1 4725111 VBPKJHVGMWLKMH-UHFFFAOYSA-N 294.354 3.254 0 50 CGAA O=C(c1ccccc1)c1ccc2[nH]c(=S)[nH]c2c1 8737742 WVONOTFBACQFPO-UHFFFAOYSA-N 254.314 3.456 0 50 CGAA CCc1cccc(CC)c1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101710015 BNDZQOADRKVELB-VGWMRTNUSA-N 297.398 3.347 0 50 CGAA Cc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(C(C)C)C3)n2)s1 23429488 KVDQPGRLLHLGBN-LLVKDONJSA-N 289.404 3.171 0 50 CGAA COc1cc(C)c2cc(Br)ccc2n1 38537431 RWIMTGNHIFFBGY-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA in-vitro CCc1cc(OCCN2C[C@@H](C)O[C@H](C)C2)ccc1Cl 20167444 KAPGBPKOWJJYNF-CHWSQXEVSA-N 297.826 3.390 0 50 CGAA Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)o1 280639904 IVSFYKRSIRGYLR-MQMHXKEQSA-N 273.307 3.403 0 50 CGAA COc1cccc(CNC(=S)Nc2ccccc2C)c1 1403847 YPDPHDIAHHPERX-UHFFFAOYSA-N 286.400 3.490 0 50 CGAA C[C@@H]1C[C@@H](N[C@H](C)c2ccc(C(F)(F)F)cc2)C(=O)O1 229582136 OAJMRXHLUOXXEG-KBVBSXBZSA-N 287.281 3.060 0 50 CGAA Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 72115940 HEBNNACBRPBGBN-CYBMUJFWSA-N 283.375 3.421 0 50 CGAA Cc1ccc2c(=O)n([C@H](C)Cc3ccncc3)cnc2c1C 32540644 QCGDGINJNARRLZ-CYBMUJFWSA-N 293.370 3.212 0 50 CGAA Cc1cccc2[nH]c(C3CCN(C[C@H]4CCOC4)CC3)nc12 72163733 MDPNEHNQATYGGJ-CQSZACIVSA-N 299.418 3.087 0 50 CGAA Cc1ccoc1C(=O)Nc1ccnn1C1CCCC1 70719359 XMDFRRCFODQMTR-UHFFFAOYSA-N 259.309 3.152 0 50 CGAA COc1ccc(Cl)cc1NC(=O)C[C@H](C)n1cccn1 32498217 BBJSNGFZQDRHBB-JTQLQIEISA-N 293.754 3.135 0 50 CGAA CCCO[C@H]1CCCN(Cc2c(OC)ccc(F)c2F)C1 215711772 HCNVLIPCCVLTRX-LBPRGKRZSA-N 299.361 3.364 0 50 CGAA O=C(Nc1cccc(C(=O)N2CCC3(CCC3)C2)c1)C1CC1 158158612 JIIIOJFWCBXXET-UHFFFAOYSA-N 298.386 3.051 0 50 CGAA O=C(C[C@H]1CCOC1)N1CCC[C@@H]1/C=C/c1ccccc1 378591568 SFRWJWACKVRGRM-PIIXRYACSA-N 285.387 3.117 0 50 CGAA C[C@H](OCC1CC1)C(=O)N[C@@H]1CC[C@H]2CCCC[C@H]2C1 241707111 QMSIQDYJEODHES-DRPJVOAASA-N 279.424 3.277 0 50 CGAA O=C(O)CCC12CC=CCC1(CCC(=O)O)CC=CC2 45071261 FHKKAVNBORBWDM-UHFFFAOYSA-N 278.348 3.389 0 50 CGAA CSc1ccc(-c2cnc(-n3cnnc3)c(C)c2)cc1 96137160 XGOVONLDNDKHTI-UHFFFAOYSA-N 282.372 3.360 0 50 CGAA O=C(O)c1ccc(Cl)c(OC(F)F)c1Cl 263623554 ILNZGYZZNCMUIY-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA COc1ccc(-c2ccc(C(=O)NCC(F)(F)F)o2)cc1 824689315 RIBVNZLOXYUPAC-UHFFFAOYSA-N 299.248 3.247 0 50 CGAA O[C@@H]1CCCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1 670448675 ZVHXEJMWROWQBE-LLVKDONJSA-N 291.288 3.191 0 50 CGAA Cc1cc(NC(=O)c2ccc(Br)s2)ccn1 72709950 VVJUYTVZYVHIBB-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA in-vitro CC(C)(C)c1nc(N2CC[C@]3(C2)OCc2ccccc23)no1 302245430 KOLNQCGXMQDKNT-QGZVFWFLSA-N 299.374 3.003 0 50 CGAA COc1cc(C)c(NC2CCN(C(C)C)CC2)cc1F 186567285 FBBUOMGVSMTGCM-UHFFFAOYSA-N 280.387 3.427 0 50 CGAA Cc1ccc([C@H]2C[C@H](C)N(C(=O)Cc3cnc(C)o3)C2)cc1 640237540 NLJAXVNMXXDIPG-BBRMVZONSA-N 298.386 3.239 0 50 CGAA COc1cccc(OC)c1SCc1noc(C2CC2)n1 191243960 ZSTZRKMMWXNYGX-UHFFFAOYSA-N 292.360 3.257 0 50 CGAA Clc1ncnc2c1c(Br)cn2C1CC1 725326861 BKGODYPOEHAAMY-UHFFFAOYSA-N 272.533 3.182 0 50 CGAA O=C(O)c1ccc(Br)c(C(F)F)c1 616577829 BHKUQEMAVZWRMC-UHFFFAOYSA-N 251.026 3.085 0 50 CGAA C[C@@H]1CC(C)(C)CN1c1ncc(C(=O)N(C)C)cc1Cl 334715575 NZXGFEUCAKKZAM-SNVBAGLBSA-N 295.814 3.062 0 50 CGAA Oc1ccc(CC2CCN(Cc3ccsc3)CC2)cn1 1772807282 LVNCIRUHQUDBNR-UHFFFAOYSA-N 288.416 3.303 0 50 CGAA C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1 12383328 ZUPFQJNIYAPVDS-UFBFGSQYSA-N 288.174 3.291 0 50 CGAA CC(=O)N[C@H](C)c1ccc(CCCCCC(=O)O)s1 12383718 ZRRUAFXNGWOXAK-SNVBAGLBSA-N 283.393 3.133 0 50 CGAA COCCNCc1ccc(OCc2cccs2)cc1 15356861 MQRIALJNBNOWJQ-UHFFFAOYSA-N 277.389 3.063 0 50 CGAA CC(=O)N1[C@H](Nc2ccccc2)C[C@@H](C)N1c1ccccc1 19758561 DMRIPGIKQIUOPW-KDOFPFPSSA-N 295.386 3.487 0 50 CGAA C[C@H](NC(=O)NCc1ccccc1)c1ccccc1 6727242 AKJYGVFJXKZXEB-ZDUSSCGKSA-N 254.333 3.247 0 50 CGAA C[C@H](c1ccc(Cl)cc1)N(C)Cc1nc(C(=O)O)co1 386822634 RCXWXQMNMDTYQQ-SECBINFHSA-N 294.738 3.219 0 50 CGAA O=C1NC2(CCCCC2)Nc2ccc(Cl)cc21 730502 CXKPZVVTIKYLDF-UHFFFAOYSA-N 250.729 3.156 0 50 CGAA Cc1noc(-c2ccc(C)c(NCc3n[nH]c(C)c3C)c2)n1 2325761689 MQVVWTMBLWAEPY-UHFFFAOYSA-N 297.362 3.305 0 50 CGAA Cc1cccc(-n2c(C)nc3ccccc3c2=O)c1C 468949 JIKUUQKCXVSNPX-UHFFFAOYSA-N 264.328 3.311 0 50 CGAA Cc1ccnc(SCc2nnc(-c3ccccc3)o2)n1 4843081 GWRURVWFHHZEPU-UHFFFAOYSA-N 284.344 3.127 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc(F)cc1 4843200 VJMGAJVAHFVIMF-NSHDSACASA-N 255.292 3.417 0 50 CGAA CS[C@H](C)CCN(Cc1cnn(C)c1)CC(C)C 55413247 TXAJKAXPPUIHFA-CYBMUJFWSA-N 269.458 3.020 0 50 CGAA Cc1n[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 8743195 JPAAPVZMUVRFAC-SNVBAGLBSA-N 260.724 3.284 0 50 CGAA Cc1nc(CN(C)CCc2n[nH]c3ccccc23)cs1 20234574 HMEAEDOFWBGKCC-UHFFFAOYSA-N 286.404 3.002 0 50 CGAA c1ccc2c(c1)Oc1ccccc1C2N1CCOCC1 20326481 ZCCMPVTYYKCDIK-UHFFFAOYSA-N 267.328 3.214 0 50 CGAA Nc1ncc(OCc2ccccc2)cc1Br 115878544 FETOEVKYTOUGGQ-UHFFFAOYSA-N 279.137 3.005 0 50 CGAA O=C(NCC1=CCCCC1)c1ccc(CN2CCCC2)o1 67872393 DAUXRIASFYQGCN-UHFFFAOYSA-N 288.391 3.106 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1ccc(F)cc1C 119242208 SRFCNYHXHJZKRQ-UHFFFAOYSA-N 289.306 3.404 0 50 CGAA CC[C@H](C)NC(=O)c1cc(C(=O)c2ccccc2C)c[nH]1 1403975 IADIBTGRJBHBIH-LBPRGKRZSA-N 284.359 3.082 0 50 CGAA NC(=O)CCn1ccnc1-c1ccc(-c2ccccc2)s1 71750188 MLDBTQGNQUFKHS-UHFFFAOYSA-N 297.383 3.154 0 50 CGAA COC(=O)Cc1cccc2c(Br)cccc12 212681838 LQSUXOMSRWNKMC-UHFFFAOYSA-N 279.133 3.318 0 50 CGAA Cc1noc(-c2cccc(NC(=O)c3ccccc3F)c2)n1 33012778 DSWWMIINKYZHNP-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA C1=C(c2ccco2)CN(Cc2nnc(-c3ccco3)o2)CC1 375664010 LOEOHBFYRRKOAQ-UHFFFAOYSA-N 297.314 3.212 0 50 CGAA CN1[C@H]2CC[C@@H]1CN(Cc1cc(-c3ccccc3)no1)CC2 74995955 MEMPNMCNMZDFJT-JKSUJKDBSA-N 297.402 3.010 0 50 CGAA O=C(NCCc1cc2ccccc2[nH]1)N[C@H]1C[C@H]2CC[C@H]1C2 333395718 DPKRYGUAZDCLDG-JDFRZJQESA-N 297.402 3.198 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@@]2(C)O)co1 284830722 CLAJUEUZZCNPSH-BFYDXBDKSA-N 291.391 3.134 0 50 CGAA Cc1c[nH]cc1C(=O)Nc1cccc2c1CCCC2 338275189 OGVVTYYOEOUEFH-UHFFFAOYSA-N 254.333 3.454 0 50 CGAA Clc1ccc(-c2cnc3ncnn3c2)cc1Cl 426372279 PPWWQWSQVVVAJC-UHFFFAOYSA-N 265.103 3.098 0 50 CGAA Cc1cc([C@@H]2CCCCN2C(=O)C2CCCC2)no1 223390628 UNRKTCAXDVJANI-AWEZNQCLSA-N 262.353 3.227 0 50 CGAA CCC[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1NC(C)=O 95528820 SKHLZABTZXIBHI-GDBMZVCRSA-N 294.826 3.077 0 50 CGAA Cc1nc([C@H](C)NC(=O)N2C[C@H](C)CC[C@H]2C)cs1 257365907 BKDDHKNYWZXZBI-MXWKQRLJSA-N 281.425 3.343 0 50 CGAA Cc1nn(-c2ccccc2)cc1NC(=O)N1CCC(C)(C)C1 183669561 FZINQDABNPRKPP-UHFFFAOYSA-N 298.390 3.445 0 50 CGAA CC(C)CN1C[C@H](C)[C@](O)(c2ccccc2)C[C@H]1C 299872870 XQQQNSXVHJHKJP-UXLLHSPISA-N 261.409 3.261 0 50 CGAA CC1=CCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1 299797724 OAYLLJVPQDMDDH-UHFFFAOYSA-N 287.403 3.182 0 50 CGAA C[C@H](c1ncnn1C1Cc2ccccc2C1)n1cccc1 822280171 KWUPFPZNNSKUIY-CYBMUJFWSA-N 278.359 3.029 0 50 CGAA O=c1c2cccc(C(F)(F)F)c2ncn1C1CCC1 584891107 CLPMGEXPKKLJQZ-UHFFFAOYSA-N 268.238 3.140 0 50 CGAA COC(C)(C)C[C@@H](C)NCCc1nc2ccccc2o1 584894780 SPZUCCPOGUHBJZ-GFCCVEGCSA-N 276.380 3.164 0 50 CGAA CC(C)(C)n1ncnc1-c1cc2ccccc2cn1 670461372 YASSQIRZEMLODK-UHFFFAOYSA-N 252.321 3.248 0 50 CGAA CC[C@H](c1ccccn1)n1cnc2cccc(Cl)c2c1=O 584890718 PRBXPALYYKFPEP-CQSZACIVSA-N 299.761 3.444 0 50 CGAA COc1ccc(F)cc1-c1ccc(N2CCOCC2)cc1 952967545 KZTAPYJPEOAJQM-UHFFFAOYSA-N 287.334 3.338 0 50 CGAA CCn1cnnc1CN[C@@H]1CCCC[C@@H]1c1ccccc1 222035988 ODYBYSUUFKVNGI-HZPDHXFCSA-N 284.407 3.114 0 50 CGAA CCn1cnc2cc(Br)c(F)c(F)c21 85477287 IUXKNXOTLBNUQE-UHFFFAOYSA-N 261.069 3.097 0 50 CGAA in-vitro C[C@@H](c1ccoc1)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 170601039 OYLIHUPAWXZBTM-JSGCOSHPSA-N 294.395 3.330 0 50 CGAA COC[C@@H]1CCCN(c2ccnc3c(F)cccc23)C1 170608339 WPPKBVIXEPWMHN-GFCCVEGCSA-N 274.339 3.237 0 50 CGAA CCc1cc2c(N3CCC[C@H]3c3ccn[nH]3)ncnc2s1 170616235 JTRAKFPKJBQWKZ-ZDUSSCGKSA-N 299.403 3.318 0 50 CGAA Cc1cc(F)c(Br)cc1NCc1cncn1C 190872517 OVAMMMWJBFKMGY-UHFFFAOYSA-N 298.159 3.242 0 50 CGAA COc1cc(CNc2ccc(CCO)cc2)ccc1C 194120120 NZOIYPWIXPJVQE-UHFFFAOYSA-N 271.360 3.151 0 50 CGAA COc1cccc(C2CCN(Cc3ccccn3)CC2)c1 194874427 SDQMVGHKQNDLRW-UHFFFAOYSA-N 282.387 3.470 0 50 CGAA CCO[C@H]1C[C@H](NC(=O)Nc2ccc(CC)c(F)c2)C1 666425964 HFUPRRGGRGUKPX-JOCQHMNTSA-N 280.343 3.077 0 50 CGAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 37676 VSNKBMAJQXMTMJ-CMPLNLGQSA-N 299.823 3.116 0 50 CGAA COC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1 146157 MAHZJDOWUGDBCV-VAWYXSNFSA-N 281.311 3.125 0 50 CGAA CCc1nccn1C[C@@H](C)NCc1c(F)cccc1Cl 1506406425 KLMNVSRMWIKRJM-LLVKDONJSA-N 295.789 3.416 0 50 CGAA CCOC(=O)CCCOc1ccc(Cl)cc1C 2023397 XNKARWLGLZGMGX-UHFFFAOYSA-N 256.729 3.371 0 50 CGAA in-vitro c1ccc([C@H]2COC(C3=N[C@@H](c4ccccc4)CO3)=N2)cc1 219763751 UPTBXQCXFVAYOL-HZPDHXFCSA-N 292.338 3.326 0 50 CGAA O=C(NC[C@@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1 6726289 ZMYFHEAXUNWZJB-NSHDSACASA-N 289.162 3.294 0 50 CGAA CC(C)NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13688967 PHUVPUFUJCVGJT-LBPRGKRZSA-N 257.333 3.132 0 50 CGAA CC1(C)C[C@H]1C(=O)NCCc1cccc(Cl)c1 151677221 GEKUAULNRZTDAP-LBPRGKRZSA-N 251.757 3.045 0 50 CGAA Cn1nc(C(=O)O)cc1C=Cc1nc(C(C)(C)C)cs1 1857528340 BUDSTLMMSGWYLD-UHFFFAOYSA-N 291.376 3.043 0 50 CGAA C[C@@H](NC(=O)N1CCC2(CCC2)CC1)c1nccs1 585082810 NVVQSMGKOJQTQZ-LLVKDONJSA-N 279.409 3.180 0 50 CGAA Cc1nocc1C(=O)N[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1 585089275 AKQLOYAALUYNLK-TVQRCGJNSA-N 294.713 3.061 0 50 CGAA Cc1noc(C(C)C)c1NC(=O)c1c2ccccc2nn1C 1262209363 IBUXKFQWXVEGOT-UHFFFAOYSA-N 298.346 3.245 0 50 CGAA Cn1cc(-c2nnc(NC(C)(C)C)o2)c2ccccc21 863981243 XLZMVBUSVSHJNB-UHFFFAOYSA-N 270.336 3.439 0 50 CGAA O=C(N[C@H]1C[C@@H]2CCC[C@@H]2C1)c1cc2ccccc2c(O)n1 1875320150 ITILSNFBOXNYFI-DABQJJPHSA-N 296.370 3.249 0 50 CGAA COCc1ccc(NC(=O)N2CCC(C)CC2)cc1 252490533 KWMUEPCASKHETL-UHFFFAOYSA-N 262.353 3.097 0 50 CGAA Cc1cc(S(=O)(=O)N2CCCCC2)c(C)c(C)c1C 4744835 GDTJZCPDTNJCAR-UHFFFAOYSA-N 281.421 3.095 0 50 CGAA CCn1cnc2scc(-c3ccccc3)c2c1=O 144767 WJTNLXCZNONXCC-UHFFFAOYSA-N 256.330 3.145 0 50 CGAA CCO[P@](=O)(c1ccccc1)[C@H](O)c1ccc(F)cc1 314833 CYFUKEROPIFLLI-MGPUTAFESA-N 294.262 3.457 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)cc1 397550 JDOCPHDWYVOXMU-UHFFFAOYSA-N 299.330 3.298 0 50 CGAA Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1 451978 DLJHNWYRLURGCA-UHFFFAOYSA-N 260.724 3.103 0 50 CGAA CSCCNC(=O)c1ccc(C(C)(C)C)cc1 2834539 QQMCXARZBBCPRC-UHFFFAOYSA-N 251.395 3.077 0 50 CGAA CCOc1cccc(OCCCN(CC)CC)c1 3001201 DASOGBOPEFCUTQ-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA Cc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1 4151802 KWTNEEYRWSQYHU-UHFFFAOYSA-N 274.408 3.034 0 50 CGAA CCOc1cccc(C(=O)N2CCc3ccccc32)c1 4804599 YNJBJNHFFSDBRI-UHFFFAOYSA-N 267.328 3.288 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2cccc(F)c2)cc1 6731522 BULPESXZEHDYME-NSHDSACASA-N 273.307 3.325 0 50 CGAA CN(C)CCCC1(O)c2ccccc2CCc2ccccc21 967456 ONSQUXZPOPTSQF-UHFFFAOYSA-N 295.426 3.363 0 50 CGAA in-vitro O=C(NCc1cccs1)N1CCCCCCC1 53248505 ISDHGPRUHPNCAB-UHFFFAOYSA-N 252.383 3.224 0 50 CGAA CC(C)c1ccc(CN2CCOC3(CCOCC3)C2)cc1 135590230 YRZIRTYVZPSPFE-UHFFFAOYSA-N 289.419 3.191 0 50 CGAA CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1 22448826 MGVRNMUKTZOQOW-UHFFFAOYSA-N 275.223 3.029 0 50 CGAA in-vitro CC(=O)CC[C@](F)(Cl)C(F)(F)Br 64370218 IPNZTHFBEOLUHV-RXMQYKEDSA-N 267.472 3.248 0 50 CGAA C[C@@H](c1ccccc1)N1CC[C@@H](NCc2cccnc2)C1 229315861 LREUFWQPTRHVSA-MAUKXSAKSA-N 281.403 3.007 0 50 CGAA O=C(O)c1nc2ccccc2c(C(=O)O)c1-c1ccccc1 102640 BEJHKUKBANBLMR-UHFFFAOYSA-N 293.278 3.298 0 50 CGAA CCC(C)(C)NC(=O)c1cc(C(=O)c2ccc(C)cc2)c[nH]1 1399061 PSGJJMARAHYDFC-UHFFFAOYSA-N 298.386 3.473 0 50 CGAA CSCCCN1CC[C@@H](c2ccccc2F)C1 72475651 YBECCIKHMHZTKD-GFCCVEGCSA-N 253.386 3.368 0 50 CGAA O=C(c1ccc(CO)o1)N1CCC[C@@H](c2ccccc2)CC1 215055731 KETCUSMCSNUWPC-OAHLLOKOSA-N 299.370 3.182 0 50 CGAA Cc1nc2cc(Cl)c(Cl)cc2n1CCCO 37866309 KYCISTYRQNEVDL-UHFFFAOYSA-N 259.136 3.034 0 50 CGAA Cc1ccccc1Cc1noc([C@H]2CC23CCOCC3)n1 375070950 KPPZPCOTSQJMFT-CQSZACIVSA-N 284.359 3.253 0 50 CGAA CC(C)(C)OC(=O)N1CCc2ccc(Cl)nc2C1 222953848 IVFOIKREOFXIDR-UHFFFAOYSA-N 268.744 3.028 0 50 CGAA C[C@@H]1CCN(CCCC(=O)O)[C@@H]1c1cccc(F)c1 175306040 IKPZDDYDUNXVBD-ABAIWWIYSA-N 265.328 3.073 0 50 CGAA c1sc2c(c1-c1nc([C@@H]3CCOC3)no1)CCCC2 96154035 GTDLBQJJORLTOK-SECBINFHSA-N 276.361 3.181 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N1CCSCC1 95519005 VFSCPTIKADOVME-UHFFFAOYSA-N 270.785 3.229 0 50 CGAA C[C@H](NCCc1cccc(F)c1)c1cn2ccccc2n1 551266874 GYKYSABTKXWKPI-ZDUSSCGKSA-N 283.350 3.367 0 50 CGAA Cc1nc(CN2CCCC[C@H]2c2nccs2)[nH]c1C 299783995 WAYHCZBAVLYPRJ-LBPRGKRZSA-N 276.409 3.210 0 50 CGAA Cc1ccc(C(F)(F)F)cc1CN1CCC[C@H](O)CC1 670458556 QEZFZOWZANITFM-AWEZNQCLSA-N 287.325 3.361 0 50 CGAA CC1=C(C(=O)N(C)[C@H](C)c2ccc(Cl)cc2)OCCO1 952980572 XHTZSDHEDGRSGN-SNVBAGLBSA-N 295.766 3.138 0 50 CGAA C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1 221705238 SMYPKVWXUZGSEQ-NJZAAPMLSA-N 293.794 3.081 0 50 CGAA CC[C@@H]1Cc2c(cccc2-c2ccc(O)cc2)CN1 629738416 BNVLPYMWQAZSME-CQSZACIVSA-N 253.345 3.484 0 50 CGAA O=C(Cn1ccc2ccc(F)cc21)N1CCCC(F)(F)C1 650313869 VPRUTVDPVPNTMW-UHFFFAOYSA-N 296.292 3.038 0 50 CGAA CC[C@@H](N[C@@H]1CCCn2nccc21)c1ccccc1 657863811 WCSAEUVANRVDJJ-HUUCEWRRSA-N 255.365 3.459 0 50 CGAA Cc1[nH]nc(C(=O)OC[C@@H]2CCCC(F)(F)C2)c1Cl 1857531602 ULKAGHKMYJQGIZ-MRVPVSSYSA-N 292.713 3.354 0 50 CGAA O=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1 254910 PYRBZQOWKGYLMR-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 5927174 LIUGWBZKHWBZRM-UHFFFAOYSA-N 288.763 3.271 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2ccc(C=O)cc21 16697211 PBMPIXNWUFQHPR-UHFFFAOYSA-N 261.321 3.187 0 50 CGAA FC(F)(F)CCOc1cc(Br)ccn1 169725475 CBVHULVOQUJZDO-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA Cc1c(C=Cc2nc3ccc(C(=O)O)cc3s2)cnn1C 1857532287 NUQZIMWOCPNPKX-UHFFFAOYSA-N 299.355 3.207 0 50 CGAA Oc1nc2cccc(-c3ccc(Cn4ccnc4)cc3)c2[nH]1 1857729064 TWUNJKBLRNQSRP-UHFFFAOYSA-N 290.326 3.180 0 50 CGAA CCc1cc(C(=O)N2CC3(CCC3)[C@H]2C(C)C)cc(O)n1 335085920 CWKXYAGFHUUNSU-OAHLLOKOSA-N 288.391 3.000 0 50 CGAA C[C@@H]1CCN(C(=O)Nc2cccnn2)[C@H](c2ccco2)C1 162402574 OBGVAVWTYSJHNA-NEPJUHHUSA-N 286.335 3.075 0 50 CGAA c1ccc(-c2cccc3nonc23)c(OC[C@H]2CCOC2)c1 904756691 AYSHIAHPSHDNHG-LBPRGKRZSA-N 296.326 3.305 0 50 CGAA O[C@@H](c1ccc(-c2cnc3ccnn3c2)cc1)C1CCC1 854207110 LENAPBMWHVMNMN-QGZVFWFLSA-N 279.343 3.230 0 50 CGAA CC(C)[C@@H](C)NC(=O)c1cccc([C@H]2CCCN(C)C2)c1 856728421 SCEJYQDITYENBE-PBHICJAKSA-N 288.435 3.270 0 50 CGAA Cc1nocc1C(=O)O[C@@H]1CCCc2c(F)cc(F)cc21 860804052 ZQEZBTHWXBEGRM-CQSZACIVSA-N 293.269 3.496 0 50 CGAA Oc1cc(N[C@H]2C[C@@H]2c2ccccc2)c2cccnc2n1 1875324629 GGKUFSRLSNMODA-KGLIPLIRSA-N 277.327 3.303 0 50 CGAA Fc1cc(OC[C@H]2C[N@@]2CC2CC2)cc(-c2cccnc2)c1 1875381384 SSUUYIYFNSOERV-DYESRHJHSA-N 298.361 3.361 0 50 CGAA CCOc1ccc([C@@H](O)Cc2nc3ccccc3n2C)cc1 237957 DTZVVNUSKRWING-KRWDZBQOSA-N 296.370 3.248 0 50 CGAA O=c1oc2ccccc2c2c1cnn2-c1ccccc1 1590309 FCEYJZUAYRXKOS-UHFFFAOYSA-N 262.268 3.132 0 50 CGAA Cc1nc2ccc(NC(=O)C(F)(F)F)cc2s1 39975 ZITVWQVDKJZIGB-UHFFFAOYSA-N 260.240 3.106 0 50 CGAA COc1ccc(CNCc2cc(F)ccc2F)cc1OC 172240 WEXHFZUXXOADPE-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA COC(=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCCC1 312924 UHPPBWZRSJRJBS-CYBMUJFWSA-N 295.766 3.258 0 50 CGAA CC(C)CC(CC(C)C)N(C)C(=O)CN1CCCC1 394463 TVIHRDINZNXWHG-UHFFFAOYSA-N 268.445 3.001 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1 409949 SCPCFFNRACDMBI-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1 619692 SPTSXIQDHMOIOD-UHFFFAOYSA-N 299.355 3.143 0 50 CGAA Cc1ccnc(N[C@H](C)[C@H](O)c2ccc(F)cc2)c1 225505903 AOBZOJFXRCXITJ-ABAIWWIYSA-N 260.312 3.063 0 50 CGAA Cc1nn(C)c(C)c1CN(C(=O)C[C@@H]1C=CCC1)C(C)C 55252283 RGVSQUXMJMPNJY-OAHLLOKOSA-N 289.423 3.130 0 50 CGAA CC(=O)C(CCCCOc1ccccc1C)C(C)=O 101403125 CLBKHJAKPOYABR-UHFFFAOYSA-N 262.349 3.338 0 50 CGAA C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1Cc2ccccc2S1 248007970 WNXMHLAOSUBYAF-UXIGCNINSA-N 275.417 3.398 0 50 CGAA CCc1nccn1C[C@@H](C)NC1(c2ccc(C)cc2)CC1 1506398735 FQUUHOGHGCGXSC-OAHLLOKOSA-N 283.419 3.421 0 50 CGAA COc1ccc(C(N)=O)cc1-c1cnc2ccccc2c1 65458987 AHCRDTMAMVVVGX-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)o1 140010925 IWLOEMRFZJNOMD-XJKSGUPXSA-N 285.343 3.190 0 50 CGAA CO[C@H]1C[C@@H](C(=N)O)N(Cc2c(C)cc(Cl)cc2C)C1 330547344 ZJECNEXMFBTDBW-JSGCOSHPSA-N 296.798 3.081 0 50 CGAA CC(C)C[C@@]1(CO)CCCN(Cc2cccs2)C1 65435322 MBDWENRCFBGIJR-HNNXBMFYSA-N 267.438 3.369 0 50 CGAA Cc1ccc(CNc2cc3cn[nH]c3cc2C)nc1 252505139 VPIXEBHYTHZZAV-UHFFFAOYSA-N 252.321 3.187 0 50 CGAA COc1cc2c(cc1OC)-c1nnc(C)n1C1(CCCC1)C2 240991 XMFJHANHXYIDSH-UHFFFAOYSA-N 299.374 3.096 0 50 CGAA biogenic Fc1ccc([C@H]2CCCN(Cc3ncccn3)CC2)cc1 336085969 OYDCSTSVRRRPHH-AWEZNQCLSA-N 285.366 3.385 0 50 CGAA CC(=O)Nc1cccc(NC(=S)Nc2ccccc2)c1 13936013 SPHUTOSKTIESFU-UHFFFAOYSA-N 285.372 3.454 0 50 CGAA O=C(NC[C@H]1CCOC1)c1cccc(-c2ccccc2)c1 220212769 HALOFNDWWJDVBF-CQSZACIVSA-N 281.355 3.120 0 50 CGAA OCCn1cc(/C=C/c2ccc(C(F)(F)F)cc2)cn1 426593852 SQTCRRUFYUAHAJ-OWOJBTEDSA-N 282.265 3.065 0 50 CGAA O=C(NCC1=CCCCC1)c1cc(-c2ccccc2F)n[nH]1 97711716 WTTPVCCVQUBZAC-UHFFFAOYSA-N 299.349 3.446 0 50 CGAA CCCOc1cc(Br)ccc1C(=O)OC 97756848 ZKFPBGKLTMAFPG-UHFFFAOYSA-N 273.126 3.025 0 50 CGAA c1ccc2c(c1)NCC21CCN(Cc2nccs2)CC1 97819545 WVOMNQAWTBJSQF-UHFFFAOYSA-N 285.416 3.102 0 50 CGAA CC(C)c1nccn1[C@H](C)c1nc(-c2ccncc2)no1 96162447 KTXOXCKREFHLKH-LLVKDONJSA-N 283.335 3.061 0 50 CGAA C[C@@H]1CCCN1Cc1cccc(-c2cccnc2CO)c1 585133978 PMMGLYWSKCTJPT-CQSZACIVSA-N 282.387 3.225 0 50 CGAA CC[C@H](C(=O)NCCCc1ccccc1Cl)N(C)CC 952969987 HMDBSOXIXSAAPD-OAHLLOKOSA-N 296.842 3.119 0 50 CGAA Cc1cccc(C)c1OC[C@@H](NCCC(=O)O)C(C)(C)C 1594401624 WMCCGPBDIFAFMW-CQSZACIVSA-N 293.407 3.161 0 50 CGAA CC[C@]1(C)CCCN(C(=O)CC2C[C@@H]3CC[C@H](C2)N3)CC1 170048938 SZWWYLZATVJVOG-YCXXCVGLSA-N 292.467 3.336 0 50 CGAA CC[C@@H](N[C@H]1CCOc2ccc(F)cc21)c1nccn1C 188598032 CREOAKGCLDJOMN-KGLIPLIRSA-N 289.354 3.124 0 50 CGAA COc1cc2c(cc1C(=O)Nc1csc(C)c1)OCO2 1623520483 CZLFLYXIVBUHMI-UHFFFAOYSA-N 291.328 3.046 0 50 CGAA CC(C)c1nsc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)n1 230128865 UEEBXLODBGXUPL-HBNTYKKESA-N 267.398 3.031 0 50 CGAA CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 15480594 JPJJMEWYZKVEPC-UHFFFAOYSA-N 291.354 3.241 0 50 CGAA Cc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1 19789351 YFWCFIYXDFSTOC-GOSISDBHSA-N 284.447 3.469 0 50 CGAA COC(=O)c1c(C(F)(F)C(F)(F)F)ccnc1Cl 169677484 GUORMFCKJWQHIU-UHFFFAOYSA-N 289.587 3.176 0 50 CGAA c1cn([C@@H]2CCSC2)c(-c2ccc(-c3cc[nH]n3)o2)n1 1875243519 KFPIUWXKDKLGIG-SNVBAGLBSA-N 286.360 3.211 0 50 CGAA CCCC[C@H](C(=O)O)N1CCCc2cc(OC)ccc2C1 652409690 IQTBAIRKYVLOAZ-MRXNPFEDSA-N 291.391 3.087 0 50 CGAA C[C@@H]1C[C@@H](C(=O)N[C@H](C)c2cnccn2)CC(C)(C)C1 585086793 KZRLZNZISRSLRC-JHJVBQTASA-N 275.396 3.116 0 50 CGAA O=C(Cn1ccc2c(Cl)cccc21)NC1CCCC1 32092784 HEUNUBFQGBXVGK-UHFFFAOYSA-N 276.767 3.354 0 50 CGAA CN(Cc1ccccc1Cl)C[C@H]1CCCCO1 42977851 IADIMGRZJRUMKN-CYBMUJFWSA-N 253.773 3.341 0 50 CGAA Cc1cccc(CN2CC[C@@H](Oc3cccnc3)C2)c1 177969500 ZEKBBAJQDOAFEZ-QGZVFWFLSA-N 268.360 3.043 0 50 CGAA O=C(Nc1ccc2c[nH]nc2c1)[C@@H]1CCC[C@H](F)C1 335117212 PBWXCKNWGVSYFV-KOLCDFICSA-N 261.300 3.030 0 50 CGAA O=C(O)C[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2 206556 ZIYPBRZAYCDRNU-CQSZACIVSA-N 284.311 3.216 0 50 CGAA biogenic c1ccc(Cc2nc(-c3ccc4c(c3)OCO4)no2)cc1 4744836 RWLUGEXSOVLCSH-UHFFFAOYSA-N 280.283 3.056 0 50 CGAA CC(C)c1cncc(NC(=O)[C@H](C)c2ccncc2)c1 888237232 XGYKKXHFKUEQBH-GFCCVEGCSA-N 269.348 3.342 0 50 CGAA CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(C)=O)c12 82584 WBHWJTKSRIWMKN-LLVKDONJSA-N 274.316 3.020 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1 103703 RIPUIEQHIHOULS-GUYCJALGSA-N 289.375 3.461 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 123251 OMHDGNALXUEDAQ-LBPRGKRZSA-N 255.317 3.186 0 50 CGAA O=C(CCCC(=O)NC1CCCCC1)NC1CCCCC1 143605 JUCPCSUERQHDQB-UHFFFAOYSA-N 294.439 3.055 0 50 CGAA CN1CCC[C@H](OC(=O)c2ccc(C(C)(C)C)cc2)C1 472750 HODHHLNKRDRPNY-HNNXBMFYSA-N 275.392 3.235 0 50 CGAA CCSc1nnc(NC(=O)c2csc(C)c2)s1 1054928 LETIDDANDFBGAN-UHFFFAOYSA-N 285.419 3.272 0 50 CGAA Cc1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc1 1233459 DSMRCZDBUXOCCM-UHFFFAOYSA-N 283.437 3.298 0 50 CGAA CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1 2873956 YTEJYJCJCWLUDM-UHFFFAOYSA-N 279.347 3.022 0 50 CGAA CCCCOP(=O)(CC(=O)OCC)OCCCC 2880512 YMKQYAAHRONVBR-UHFFFAOYSA-N 280.301 3.376 0 50 CGAA OCCSc1nc2ccccc2n1Cc1ccccc1 2895921 ZLJZZZUBYFDDGE-UHFFFAOYSA-N 284.384 3.169 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CCC2(CCC2)C1 133225211 IKELUSIDQQUCEZ-UHFFFAOYSA-N 265.744 3.143 0 50 CGAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CCCO1 4749367 CTWQZHUOKQIYSP-CQSZACIVSA-N 277.364 3.110 0 50 CGAA COc1ccc(CCN(C)Cc2ccc(C)o2)cc1OC 4987708 MTVGGOPKHUDBLD-UHFFFAOYSA-N 289.375 3.280 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)cc1 6726857 ZVJNPKJOLLIRRA-VHMBPLKRSA-N 287.359 3.071 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@@H]2COc3ccccc3C2)c1 8112428 UFMAZLQMYXAUBY-HNNXBMFYSA-N 281.355 3.493 0 50 CGAA CCOC(=O)NCCCCN[C@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 104120951 GJUJIQINGYSODN-GRDNDAEWSA-N 296.455 3.317 0 50 CGAA O=C(C1[C@@H]2CCC[C@@H]12)N1CCN(C2CC2)c2ccccc21 249491594 FKLRDMXINAWMGP-ZIAGYGMSSA-N 282.387 3.048 0 50 CGAA CC(C)(C)OC(=O)NCc1cccnc1C(F)(F)F 309966765 LHLLTYVJHQYLFZ-UHFFFAOYSA-N 276.258 3.125 0 50 CGAA CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2 282120 XBZBRCVCSVLJJZ-UHFFFAOYSA-N 280.327 3.175 0 50 CGAA biogenic,in-vitro Fc1ccc(NC(=S)N2CCCC2)cc1Cl 1019001 QDUHNBRRHAZHJZ-UHFFFAOYSA-N 258.749 3.272 0 50 CGAA COC(C)(C)C[C@H](C)NCc1noc(C2CCCC2)n1 65525608 COZIWOJPTOGCTB-NSHDSACASA-N 281.400 3.020 0 50 CGAA O=C(Nc1cccc2ccccc12)c1cc2ncccn2n1 2787973 YPSKJDOUMVRXQE-UHFFFAOYSA-N 288.310 3.135 0 50 CGAA O=S(=O)(Nc1cccc2ccccc12)c1ccc(O)cc1 37296413 NLFUXKBKQWDDSP-UHFFFAOYSA-N 299.351 3.346 0 50 CGAA O=C1c2ccccc2OC[C@]12C[C@H]2c1ccccc1 4050553 AWXJBGPSGPZWGA-YOEHRIQHSA-N 250.297 3.436 0 50 CGAA Cn1nccc1CN1CCCCc2c(Cl)cccc21 328593485 AVZFUMNLSLWPMH-UHFFFAOYSA-N 275.783 3.416 0 50 CGAA CCOc1cccc(CN(C)CC[C@H]2CCCCO2)c1 216327442 WSZMIXQAOXDFKC-MRXNPFEDSA-N 277.408 3.476 0 50 CGAA CSCCCN1CCC[C@@H]1c1nc2c(n1C)CCCC2 328656872 ZSOGQSSINUZOIH-OAHLLOKOSA-N 293.480 3.189 0 50 CGAA COc1cccc([C@@H]2CCN2Cc2cncn2C(C)C)c1 215021273 OMSNRKMSCSAEMZ-KRWDZBQOSA-N 285.391 3.420 0 50 CGAA CC[C@@H](NC(=O)CCC(F)(F)F)c1cc(C)ccn1 218977450 KFDLWWKPWHSRDS-SNVBAGLBSA-N 274.286 3.300 0 50 CGAA Cc1c(Br)cccc1N[C@H]1CCO[C@@H]1C 128587443 VGLGJBVOQJUUCM-SKDRFNHKSA-N 270.170 3.347 0 50 CGAA CCc1ccccc1OC1CN(C(=O)[C@@H]2CC23CCC3)C1 82107672 DZNNKVAMOUNPGL-HNNXBMFYSA-N 285.387 3.029 0 50 CGAA C[C@]1(CCc2ccccc2)NC(=O)N(c2ccc(F)cc2)N1 334160821 MYRHEOXOSNINFW-KRWDZBQOSA-N 299.349 3.209 0 50 CGAA Cc1ncc(CN2CCC[C@H](c3ccccc3)C2)n1C 97602160 MHXQYAXOQHVZRB-INIZCTEOSA-N 269.392 3.108 0 50 CGAA Cc1cc(=O)oc2cc(NCc3ccc(CO)cc3)ccc12 180551705 GWLBZJYJNCDOCQ-UHFFFAOYSA-N 295.338 3.206 0 50 CGAA CCn1nc(CC(C)C)cc1-c1nc(CSC)no1 96166757 DNORTDMQKZJTSD-UHFFFAOYSA-N 280.397 3.015 0 50 CGAA CC[C@H](NC(=O)c1cc(C)oc1C)c1cccc(C)n1 243892851 ALZJJYWDWKGJIO-AWEZNQCLSA-N 272.348 3.481 0 50 CGAA Cc1cnc(CN(CCC(C)C)C2CC2)c(C)c1O 253537012 SZMAXNASUBYALC-UHFFFAOYSA-N 262.397 3.415 0 50 CGAA COC(=O)c1c(Br)cccc1C(F)(F)F 47202248 CQAHAANYLBWFOP-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro Cc1ncn(CCNc2nnc(-c3ccccc3)s2)c1C 952988481 MHVZSPYSGUUKHO-UHFFFAOYSA-N 299.403 3.131 0 50 CGAA O=C(Cc1ccccc1O)N1CCC[C@H]1c1cccc(F)c1 171264728 ZDXUDBSYIYYPOE-INIZCTEOSA-N 299.345 3.438 0 50 CGAA CCOc1cccc(-c2noc(C(C)(C)OC)n2)c1 585083973 HPRGTPJDEUNTIS-UHFFFAOYSA-N 262.309 3.017 0 50 CGAA COc1cccc(N2CCN([C@@H]3CC[C@H](C)C3)CC2)c1 277006 PCIWRDKGBDTJTP-GOEBONIOSA-N 274.408 3.006 0 50 CGAA Cc1ccc(C2(N[C@H](C)Cn3nc(C)cc3C)CC2)cc1 1506396037 GEVVCCLXNQBGQF-OAHLLOKOSA-N 283.419 3.476 0 50 CGAA Cc1cc(C)cc(O[C@H](C)c2n[nH]c(=S)n2C)c1 2522209 LJDJGXJZJMRNNA-SNVBAGLBSA-N 263.366 3.235 0 50 CGAA in-vitro O=C(O)c1cc(Cl)cc(NC(=O)c2cccs2)c1 147495585 NHRUXIIXTFIZSA-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA c1ccc(-c2nccn2-c2cccc3c2CCO3)cc1 1772806401 XQQJOXCUXKBNNM-UHFFFAOYSA-N 262.312 3.474 0 50 CGAA CC(C)(C)c1nnc2sc(-c3ccccc3)nn12 5015414 AJVSVLUBOVBZLZ-UHFFFAOYSA-N 258.350 3.150 0 50 CGAA CCN(Cc1ccccc1)C(=O)c1ccc(OC)cc1OC 5455219 ZCGJCVMSCCYAGR-UHFFFAOYSA-N 299.370 3.366 0 50 CGAA c1ccc(Cc2ccccc2O[C@@H]2CCCNC2)cc1 14631662 ZDLQOHMCALKCGB-QGZVFWFLSA-N 267.372 3.408 0 50 CGAA Nc1c(Br)cc(F)c(F)c1Br 15444583 HWBMIUQUYPJTFK-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA O=C(Nc1ccc(Cl)cc1)n1nnc2ccccc21 16545662 OKZGBNCTDHZUQA-UHFFFAOYSA-N 272.695 3.165 0 50 CGAA COc1ccc(CNCCc2cccc(F)c2)c(OC)c1 19721035 ZCFZTVFHYVEJJW-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA O=C(O)/C=C/C(=O)NC1CCCCCCCCCCC1 4376741 JLQUSPMGSQIXNE-OUKQBFOZSA-N 281.396 3.417 0 50 CGAA Cc1cc2c(Nc3cccc(C(=O)O)c3)ncnc2s1 2875462 BFYYRDRYPYSJJR-UHFFFAOYSA-N 285.328 3.442 0 50 CGAA CC1=CCC[C@H](C)[C@@H]1CN[C@H](C)c1nnc2n1CCCC2 230311239 DHEFTPGBHHMEGM-RRFJBIMHSA-N 288.439 3.257 0 50 CGAA C[C@H](C(=O)Nc1nccnc1C1CC1)c1cccs1 906416896 PGLLVYUGJZNZDI-VIFPVBQESA-N 273.361 3.158 0 50 CGAA COc1nscc1CN(C)Cc1cnc2ccccc2c1 952995449 MTJCVKFWRZSMHU-UHFFFAOYSA-N 299.399 3.332 0 50 CGAA Cc1cc2cnccc2cc1OC[C@H]1C[N@]1CC1CC1 1875379150 NVFVNUCNBQLKHY-APWZRJJASA-N 268.360 3.016 0 50 CGAA C[C@@]1(Cc2cccc(F)c2)CCCN1c1ncc(C=O)cn1 882513788 PZZPAUGQTGHKPG-KRWDZBQOSA-N 299.349 3.030 0 50 CGAA Fc1c(Cl)cccc1CNC[C@@H]1CCc2nccn2C1 275606766 QRKAVDQYFWVLNE-NSHDSACASA-N 293.773 3.028 0 50 CGAA C[C@H](NC=O)c1nc2ccccc2n1Cc1ccccc1F 4810371 ZPYQNXUKGSKLTQ-LBPRGKRZSA-N 297.333 3.031 0 50 CGAA Cc1n[nH]c(=O)nc1Nc1ccc(Oc2ccccc2)cc1 114421 MBUCBXKFAOLQAF-UHFFFAOYSA-N 294.314 3.009 0 50 CGAA COC(=O)c1cn(C(=O)c2ccccc2F)c2ccccc12 120809 GLCIVBCRIKXUSF-UHFFFAOYSA-N 297.285 3.256 0 50 CGAA CC1(C)C(c2ccccc2)=N[C@H](c2cccnc2)N1O 275550 ILDXDHGIXWBHLY-HNNXBMFYSA-N 267.332 3.053 0 50 CGAA COc1ccc(CC(=O)Nc2cccc(C)c2C)cc1 299071 BSTKKKXXIBOVBY-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1nn2c(-c3ccccc3)nnc2c2ccccc12 530245 DXFQTINDZPBOJM-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA Nc1nnc(COc2cccc(Cl)c2Cl)s1 615741 YNLUJVWHBDIHLM-UHFFFAOYSA-N 276.148 3.006 0 50 CGAA c1ccc(C2CCC(NC[C@@H]3CCCO3)CC2)cc1 810243 CCNQDJBFEWKMBD-JCYILVPMSA-N 259.393 3.481 0 50 CGAA O=C1CSC(=O)N1Cc1ccc(Cl)cc1Cl 1104697 KMTGHSQTIQMIMA-UHFFFAOYSA-N 276.144 3.189 0 50 CGAA CCCOc1ccc2nc(NC(=O)OC)sc2c1 1842639 HLLICFJUWSZHRJ-UHFFFAOYSA-N 266.322 3.263 0 50 CGAA in-man CCc1nc2ccc(Nc3ccc(CCO)cc3)cc2[nH]1 2356138188 HJZTWXJGEJFVRY-UHFFFAOYSA-N 281.359 3.404 0 50 CGAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2c1nc2ccccc2s1 2356156526 GFSBMVMGWRCJMF-GDNZZTSVSA-N 274.389 3.179 0 50 CGAA O=C(COc1ccccc1)NCCCCc1ccccc1 2790563 PXWDEZWCSXUGOE-UHFFFAOYSA-N 283.371 3.205 0 50 CGAA biogenic COC(=O)c1sccc1NC(=O)c1ccc(Cl)cc1 3045663 MLBNGTYWDGBTID-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA Clc1cccc(Cl)c1CNC[C@@H]1CCCO1 4657482 IMGUKPKPMOGTLQ-VIFPVBQESA-N 260.164 3.262 0 50 CGAA COc1cc(CNCC(C)C)cc(Cl)c1OC 4657515 XCPHMEPHYKQJSM-UHFFFAOYSA-N 257.761 3.103 0 50 CGAA C[C@@H](NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2 4750133 HQMUCPKGKMYUJH-CYBMUJFWSA-N 297.354 3.225 0 50 CGAA CCOc1cc(C(N)=O)ccc1OCc1ccc(C)cc1 4838054 PCCSICLMMPIBIH-UHFFFAOYSA-N 285.343 3.072 0 50 CGAA COC(=O)c1ccc(-c2ccccc2C(C)=O)cc1 6186643 HTLDKMOYHQODJO-UHFFFAOYSA-N 254.285 3.343 0 50 CGAA Cc1ccc(Nc2ccc(N3CCCC3)nn2)cc1C 6703215 PQKYDNGYWOOTIL-UHFFFAOYSA-N 268.364 3.437 0 50 CGAA CCc1cccc(C)c1NC(=O)CN1C[C@H](C)C[C@@H](C)C1 7788156 OHRNAQCRXSLRFU-ZIAGYGMSSA-N 288.435 3.474 0 50 CGAA COC(=O)c1cccc(CN(C)CCc2ccccc2)c1 51998266 PRQWADRFPBGPET-UHFFFAOYSA-N 283.371 3.148 0 50 CGAA CCc1ccc(CN(Cc2ccccc2)C[C@@H](C)CO)nc1 55099008 UWBLZLPMDZZIHB-MRXNPFEDSA-N 298.430 3.275 0 50 CGAA COC(=O)c1ccccc1Oc1cnc2ccccc2n1 3016012 QDNRXWREIPZOEQ-UHFFFAOYSA-N 280.283 3.209 0 50 CGAA CSCCCC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 230214479 VJJQWQSODLSRRA-TYNCELHUSA-N 269.454 3.461 0 50 CGAA C=CC(=O)N(CC(=N)O)[C@H](C)c1ccc(CCC)cc1 328599985 VGFXTHGCLOQNNW-GFCCVEGCSA-N 274.364 3.250 0 50 CGAA COc1c(C)cc2c(c1Br)C(=O)CCC2 216027405 JGESMIHIHNAITM-UHFFFAOYSA-N 269.138 3.285 0 50 CGAA COCCC[C@H]1CCCCN1Cc1cnn(C)c1C1CC1 77428764 XFSMSUSAIUKRLZ-MRXNPFEDSA-N 291.439 3.079 0 50 CGAA COc1ccc2ccc(Oc3nccnc3C(=O)O)cc2c1 74921890 GFPLASXITNVYQD-UHFFFAOYSA-N 296.282 3.129 0 50 CGAA Cc1nc(C)c(NC(=O)/C=C/c2ccc(O)cc2)s1 492632643 NQQKSDFBIICRQO-VMPITWQZSA-N 274.345 3.117 0 50 CGAA O[C@@H]1CCN(Cc2nc3ccccc3o2)Cc2ccccc21 374940514 BOCZLKRWNOTHMK-MRXNPFEDSA-N 294.354 3.267 0 50 CGAA c1ccc(-n2nccc2-c2nccn2[C@@H]2CCSC2)cc1 72173762 SKVYYFVPFMVYKT-CQSZACIVSA-N 296.399 3.414 0 50 CGAA CC(C)[C@@H](NCc1cnn(C(C)C)c1)C1(CO)CCCC1 453623222 WGKBHGICCBXZRY-MRXNPFEDSA-N 293.455 3.131 0 50 CGAA CCN1CCC(CC(=O)N2CC[C@H]2c2ccccc2)CC1 95363971 GKQLJLOQRCUFTG-KRWDZBQOSA-N 286.419 3.082 0 50 CGAA Cc1cc(-c2nc([C@H]3CCOC3)no2)c2ccccc2n1 96141572 KBZZMZUDUVWUFB-NSHDSACASA-N 281.315 3.097 0 50 CGAA Cc1ccc(Cl)c(-c2nc(-c3ccc(C)nn3)no2)c1 91663481 XKLWZZJCTAHEGY-UHFFFAOYSA-N 286.722 3.464 0 50 CGAA CC[C@H](NCc1c(C)noc1C)c1c(C)noc1C 182391594 UJEDYNSDDLJZQB-ZDUSSCGKSA-N 263.341 3.137 0 50 CGAA CC1(C)CC[C@H](C(=O)Nc2c[nH]nc2-c2ccccn2)C1 541030268 QWLPCZOELVJCLH-NSHDSACASA-N 284.363 3.237 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)O[C@H]([C@@H]2[C@@H]3C=CC[C@H]32)N1C 257356396 HSWZMPCTRIOUIG-XLMMCZFXSA-N 255.361 3.226 0 50 CGAA C[C@@H](N[C@H](CC1CCC1)c1ccccc1)c1cnn(C)n1 585134767 JIZVZTYLFACSDT-CZUORRHYSA-N 284.407 3.397 0 50 CGAA C[C@H](NCc1ccccc1C(=O)O)C1=CCCCC1 952968098 NVJOYYURAOUUDU-LBPRGKRZSA-N 259.349 3.363 0 50 CGAA C[C@@H](NCc1ccccc1C(=O)O)C1=CCCCC1 952968092 NVJOYYURAOUUDU-GFCCVEGCSA-N 259.349 3.363 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)CCOC 952979998 DWPDTHFSSZPEAD-UHFFFAOYSA-N 271.744 3.104 0 50 CGAA Cc1nc(CN2CCc3[nH]c4ccc(F)cc4c3C2)co1 408523306 IQDKCNLURAYPPK-UHFFFAOYSA-N 285.322 3.162 0 50 CGAA C[C@@H](CCc1c[nH]c2ccccc12)N[C@@H]1CCCOC1 631582600 STWWMDVPPOERTM-DZGCQCFKSA-N 272.392 3.258 0 50 CGAA C[C@@H](C(=O)N[C@H]1CCCOc2ccccc21)c1ccncc1 585089591 ZLSFYTGWQUFVNE-CJNGLKHVSA-N 296.370 3.215 0 50 CGAA COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 276306 NUKZCZNOJJUXOU-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA COc1ccc2c(C)cc(N[C@H]3CCCN(C)C3)nc2c1 1506418440 YEZQSAAMDMWISC-ZDUSSCGKSA-N 285.391 3.058 0 50 CGAA O=Cc1c(Br)ccc(Br)c1F 12956572 IWLKVQWSDXDHAW-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA in-vitro COc1cc(NC(=O)/C=C/c2ccccc2)cc(OC)c1 443138 FHRNBQGLDFJWMM-CMDGGOBGSA-N 283.327 3.356 0 50 CGAA O=C(COc1ccccc1F)Nc1ccccc1Cl 5558880 JOYADXFDBUPLHV-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA C[C@]1(C2CC2)Cc2nnc(CCc3ccccc3)n2C1 1772816654 RNUJPJZTBFCWOU-KRWDZBQOSA-N 267.376 3.036 0 50 CGAA CN(C)C[C@@H]1CCCC[C@]1(O)c1cccc(Cl)c1 5719553 YCYVEJKHHUUACO-ZFWWWQNUSA-N 267.800 3.279 0 50 CGAA CC[C@@H](C)NCc1cccc(Oc2ncccn2)c1 13731597 FHRRAHXOHNWRKS-GFCCVEGCSA-N 257.337 3.157 0 50 CGAA COCCOc1ccc(NC(=O)C2CCCCC2)cc1 14646276 URZBWOXGNIKVMC-UHFFFAOYSA-N 277.364 3.231 0 50 CGAA O=c1[nH]c(-c2ccccc2)nc2cc(Cl)ccc12 16953268 DWSBXSUAJILPPH-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA CCc1nc2ccccc2n1Cc1noc(C2CCC2)n1 225606290 KDWOFYQEZZORFY-UHFFFAOYSA-N 282.347 3.298 0 50 CGAA Cc1cc(C)cc(O[C@H](C)C(=O)NCCc2ccccc2)c1 2829235 MRCWBKGXFUNDJK-MRXNPFEDSA-N 297.398 3.430 0 50 CGAA Cc1ccc(-n2cccc2C=O)c(Br)c1 3676284 MHKXDAPQUORGMQ-UHFFFAOYSA-N 264.122 3.361 0 50 CGAA in-vitro C[C@H]1C[C@@H](C(=O)N[C@H](C)c2cnccn2)CC(C)(C)C1 585086796 KZRLZNZISRSLRC-YNEHKIRRSA-N 275.396 3.116 0 50 CGAA O=C(O)c1cc(-c2ccccc2OC(F)(F)F)ccn1 392895311 YUUYYFJRKABRED-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA Cc1ccc2ncc(-c3nc(C4CC4)n(C)n3)cc2c1 2100556938 LBKUGMSIMKDTPO-UHFFFAOYSA-N 264.332 3.216 0 50 CGAA C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1 100080852 FFUBTEITUNMMOK-NXVVXOECSA-N 267.357 3.131 0 50 CGAA in-vitro Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 76651 LQUUHYBNHKLHAB-UHFFFAOYSA-N 272.373 3.461 0 50 CGAA O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 120054 HVFQJWGYVXKLTE-UHFFFAOYSA-N 258.117 3.422 0 50 CGAA Cc1ccc(NC(=O)c2c(N)sc3c2CCC3)cc1 127200 WOVAILRJFDVBMD-UHFFFAOYSA-N 272.373 3.380 0 50 CGAA CCCc1oc2c(c(=O)c1CC)C(=O)CC(C)(C)C2 226631 CBKHXRZAUJRXER-UHFFFAOYSA-N 262.349 3.310 0 50 CGAA biogenic COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1 403724 HYORIVUCOQKMOC-UHFFFAOYSA-N 280.279 3.033 0 50 CGAA biogenic,in-vitro CC[C@@H](Oc1ccccc1)C(=O)NCc1ccc(OC)cc1 473824 XJXQUYAYNCCIGT-QGZVFWFLSA-N 299.370 3.169 0 50 CGAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1 514987 LOGKBSJPIGTVFS-UHFFFAOYSA-N 295.386 3.320 0 50 CGAA Cc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1 2522085 SUZSHGJPHHKPBA-UHFFFAOYSA-N 297.354 3.451 0 50 CGAA Cc1scc(-c2nnc(S)n2C(C)C)c1C 2569139 YEYHOIHKPPZEQY-UHFFFAOYSA-N 253.396 3.493 0 50 CGAA CCCCN(C)CCC(=O)Nc1ccc(Cl)cc1 2783422 ICIIBICAIVAEDM-UHFFFAOYSA-N 268.788 3.401 0 50 CGAA CCO[C@@]1(c2ccccc2)OC(=O)c2ccccc21 4117613 JQZBOVHGDKJGOU-INIZCTEOSA-N 254.285 3.095 0 50 CGAA O=C(NCCc1ccc(F)cc1)Nc1ccccc1F 6742307 YGQWENQVHLTQBA-UHFFFAOYSA-N 276.286 3.329 0 50 CGAA CCCNC(=O)c1ccc(OCCOc2ccccc2)cc1 6744902 RDSQRAOGPPJGOR-UHFFFAOYSA-N 299.370 3.284 0 50 CGAA Cc1cccc(-c2noc([C@@H](C)NC(=O)c3ccco3)n2)c1 6678026 VTMDKIHWUOEBBU-LLVKDONJSA-N 297.314 3.129 0 50 CGAA Cc1cn2c(n1)CC[C@@H](NCc1sccc1Cl)C2 225609821 OAYCPUKIINHEGW-SNVBAGLBSA-N 281.812 3.011 0 50 CGAA CCCCOc1cc(F)ccc1-c1cncc(C(=O)O)n1 215993871 GIMOUHJOTVPPCT-UHFFFAOYSA-N 290.294 3.160 0 50 CGAA COc1ccc(O[C@H](C)C(=O)NC2CCCCCC2)cc1 514524 LQTRAXHQJZFENQ-CYBMUJFWSA-N 291.391 3.302 0 50 CGAA COc1ccccc1C(=O)Nc1nnc(C(C)(C)C)s1 5016964 LXIXNEJINODSHG-UHFFFAOYSA-N 291.376 3.097 0 50 CGAA CC(C)Oc1cccc(-c2ccc(-c3nccn3C)nn2)c1 215860707 OEKPMNLHNHYUNV-UHFFFAOYSA-N 294.358 3.331 0 50 CGAA CCn1nccc1NC(=O)[C@@H]1CC(C)(C)Oc2ccccc21 336284909 DYZAIBSGXNELAD-CYBMUJFWSA-N 299.374 3.186 0 50 CGAA CSCCCN1CCC([C@@H](O)Cc2ccccc2)CC1 72439839 YSWDENZIUDWVLO-KRWDZBQOSA-N 293.476 3.055 0 50 CGAA CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc(F)cc1 72115946 PLCCLTXVRCCGMH-GFCCVEGCSA-N 287.338 3.251 0 50 CGAA CCCC(=O)N(CC)C[C@H]1CCN(Cc2ccccc2)C1 175275396 ISUZQUNIMSKRIU-KRWDZBQOSA-N 288.435 3.157 0 50 CGAA Cc1ccc(C)c(-c2n[nH]cc2CN(C)Cc2ccon2)c1 97743383 OWRKILFTAJONBY-UHFFFAOYSA-N 296.374 3.314 0 50 CGAA COc1ccnc(-c2ccc([C@H](C)N3CCCC3)cc2)n1 426547666 STQZYOAJDKKSOH-ZDUSSCGKSA-N 283.375 3.309 0 50 CGAA Cc1c(CN2CCC[C@@H](O)CC2)[nH]c2ccc(Cl)cc12 97742991 BGYDTCLNZXHWQL-CYBMUJFWSA-N 292.810 3.477 0 50 CGAA Cc1cc(C(=O)N(Cc2cccc(O)c2)C2CC2)cnc1C 97742907 QUFMSBKMNFJBOR-UHFFFAOYSA-N 296.370 3.209 0 50 CGAA O[C@H]1C[C@@H](c2cc(NCCCCc3ccccc3)ncn2)C1 244742029 OATWCPOJRNZFHH-IYBDPMFKSA-N 297.402 3.150 0 50 CGAA O=C(CN1CC[C@@H]1c1cccs1)Nc1ccc(F)cc1 243892327 AGAIMCHNWPGQMX-CYBMUJFWSA-N 290.363 3.273 0 50 CGAA CC[C@@H]1[C@H](C)[C@@H](C(=O)O)CC[C@]1(O)c1ccc(OC)cc1 257357882 QOTFXNXXDUHPMM-MVQRFQBOSA-N 292.375 3.040 0 50 CGAA CCC[C@H](NC(=O)N1CCSCC1)c1cccs1 534582490 OKBWLFHJULYIOY-NSHDSACASA-N 284.450 3.348 0 50 CGAA CCCOCC(=O)c1cccnc1NC(=O)OC(C)(C)C 725346599 LYOSYXVFGCDVAX-UHFFFAOYSA-N 294.351 3.038 0 50 CGAA Cc1cc(NC(=O)[C@H]2CC23CCC3)ccc1N1CCCC1=O 827701508 DPBZQFCLCLLRLE-CQSZACIVSA-N 298.386 3.251 0 50 CGAA CC(C)c1cc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)no1 1440286879 HDVNKERYQUBXPL-JTQLQIEISA-N 286.331 3.374 0 50 CGAA CC(C)c1nccn1CCCNC[C@@H]1CCOC(C)(C)C1 952869265 GSFLUDQKRRVSGD-OAHLLOKOSA-N 293.455 3.191 0 50 CGAA COC(=O)c1nc(N)ccc1-c1ccc(C(C)(C)C)cc1 65337589 DXBKSVVZXZVJGD-UHFFFAOYSA-N 284.359 3.415 0 50 CGAA in-vitro CC[C@@H](c1ccc(Br)cc1)N1CC[C@@H](CO)C1 222130416 OOWRXTQXBIGFMF-RISCZKNCSA-N 298.224 3.214 0 50 CGAA CCO[C@@H]1C[C@H](NC(=O)[C@@H]2CCC[C@H](C)C2)C12CCC2 170638806 ULVLBOWBQZROGH-LJISPDSOSA-N 279.424 3.277 0 50 CGAA C[C@@H]1CCCC[C@@H]1OCC(=O)N(C)CC1CCCC1 170626362 PNEWNMQZJCAGIW-HIFRSBDPSA-N 267.413 3.230 0 50 CGAA CC1(C)CC[C@H](CNc2ncnc3ccc(F)cc23)O1 189430480 BGCPOZIXSJQHLW-LLVKDONJSA-N 275.327 3.138 0 50 CGAA CSc1cccc(C)c1NC(=O)Nc1cc[nH]n1 192308121 LHUQCYLCEYBKGB-UHFFFAOYSA-N 262.338 3.084 0 50 CGAA Cc1cnc2c(c1)N(C(=O)c1ccoc1C1CC1)CC2 585086569 HRVOXDVOMPNIDS-UHFFFAOYSA-N 268.316 3.063 0 50 CGAA C[C@H](CC1CCCC1)NCc1nc(C(F)F)no1 585138165 SKEANLCRJLKNEL-MRVPVSSYSA-N 259.300 3.066 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2ccccc2)c1 30936 QFGADEFQZDZMMK-UHFFFAOYSA-N 269.300 3.116 0 50 CGAA O=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1 85226 ASHIAZHAFARVET-DHZHZOJOSA-N 252.269 3.118 0 50 CGAA biogenic O=c1[nH]c2ccc(F)cc2c(O)c1-c1ccccc1 5687428 PAKRTZACNPEEEU-UHFFFAOYSA-N 255.248 3.040 0 50 CGAA CCc1noc(C)c1C(=O)Nc1c(C)cccc1C 13326563 JDXSYPRYTPCPRG-UHFFFAOYSA-N 258.321 3.415 0 50 CGAA Clc1cnc(Br)c(Br)c1 14628937 GDUFWKJMOOVEMX-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA CCN(CC)C(=O)CSc1nc2ccc(Cl)cc2[nH]1 16527389 CERKXBPGQFGBEN-UHFFFAOYSA-N 297.811 3.177 0 50 CGAA COc1ccc(CNC(=O)c2ccc(F)c(F)c2F)cc1 16649196 TXKLYGKBRSZETL-UHFFFAOYSA-N 295.260 3.043 0 50 CGAA CCCC[C@H](C)C(=O)Nc1cccnc1-c1cnn(C)c1 253396061 YHZPXHNGPWFOAS-LBPRGKRZSA-N 286.379 3.247 0 50 CGAA C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@@H]2CCCC[C@@H]12 248429059 PKNYPNQXGLOXMQ-IVMMDQJWSA-N 297.402 3.143 0 50 CGAA COC[C@H]1CCCCN(C(=O)c2cncc3ccccc23)C1 364123908 FDGDGWZNALPJCP-AWEZNQCLSA-N 298.386 3.124 0 50 CGAA COC(=O)c1ccc(CNc2ccc(F)cc2)cc1 16662634 AEMYUDHUCAESJG-UHFFFAOYSA-N 259.280 3.224 0 50 CGAA CCOC(=O)CSCc1cc(-c2ccccc2F)on1 1875298999 VNHCSIDVIFULBH-UHFFFAOYSA-N 295.335 3.277 0 50 CGAA CC(C)(C)c1coc(Cn2ccnc2-c2ccccn2)n1 1875280839 BFPOOIBZCKRIJA-UHFFFAOYSA-N 282.347 3.279 0 50 CGAA Cc1noc(C)c1-c1cccc(-c2cc(C(=O)O)on2)c1 1875354320 DMKFSWNZYRRATK-UHFFFAOYSA-N 284.271 3.312 0 50 CGAA C[C@H](NCc1ccc(F)cc1)c1cc(C(F)(F)F)n[nH]1 1775996931 NONJHPDNHRRHAH-QMMMGPOBSA-N 287.260 3.418 0 50 CGAA NOCCN1c2ccccc2Sc2ccccc21 45069051 BUXSCJPPDOSQFU-UHFFFAOYSA-N 258.346 3.180 0 50 CGAA C[C@@H]1[C@@H](C(=O)O)CCCN1Cc1cc2ccccc2o1 384493586 UYIPNYAGPSGUGT-RISCZKNCSA-N 273.332 3.118 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CC(=O)OC23CCCCC3)c1 94630 YIOVPOQGAMVRJZ-CQSZACIVSA-N 287.359 3.200 0 50 CGAA c1ccc([C@H]2CCc3nnc(-c4ccccn4)n3CC2)cc1 2100473588 IHCOCCIXYBAGGN-HNNXBMFYSA-N 290.370 3.460 0 50 CGAA CCO[C@@H](C)c1ccc(-c2ccc(-c3n[nH]c(=N)[nH]3)o2)cc1 2100544932 BQOLKMWNNXTAQV-JTQLQIEISA-N 298.346 3.242 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CNC(=O)N[C@H]2C3C[C@@H]4C2[C@@H]4C3)C1 2325879709 DVUYXWBLUMMBOY-ILTWXLCJSA-N 276.424 3.012 0 50 CGAA COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC 137260 FHRNTOHDQRGUJG-WCQYABFASA-N 277.364 3.012 0 50 CGAA Cc1ccnc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 231811 KKOTXKOAYOBNFS-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA O=c1c2ccccc2ncn1-c1cccc(C(F)(F)F)c1 281738 AQJJSOJVRBPIDV-UHFFFAOYSA-N 290.244 3.405 0 50 CGAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1 292766 AODITVSKWJOXCT-UHFFFAOYSA-N 294.354 3.175 0 50 CGAA CCN(CC)CCC[C@@H](C)Nc1nc2ccccc2n1C 1803506 BAMFXXYOYNDFRL-CQSZACIVSA-N 288.439 3.496 0 50 CGAA CCCCC(=O)NC(=S)Nc1cc(C)ccc1C 2052165 CKGGOVAGYFKGIM-UHFFFAOYSA-N 264.394 3.307 0 50 CGAA COc1cc(NC(=O)c2c(F)cccc2F)cc(OC)c1 6385940 ULHKEHDMXOVKII-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1cccc(-c2cc(C(F)(F)F)n3nccc3n2)c1 2771132 IQAYIUDLTRKNKD-UHFFFAOYSA-N 293.248 3.424 0 50 CGAA Cc1ccccc1-c1nnc(-c2cccc(N)c2)o1 6701258 ALGJISPBRKTXFA-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA CCCC(=O)Nc1cccc(NC(=O)c2ccccn2)c1 6701301 VUHCWPRNFJFNAT-UHFFFAOYSA-N 283.331 3.073 0 50 CGAA CCCCS(=O)(=O)Nc1ccc(Cl)cc1F 6731312 XBFCLRCLUMXENA-UHFFFAOYSA-N 265.737 3.021 0 50 CGAA CCc1ccccc1NC(=O)c1c(CC)noc1C 8011237 DBEWWDRLUDRZED-UHFFFAOYSA-N 258.321 3.360 0 50 CGAA CCCc1c(C)nc(SCc2ccccc2)[nH]c1=O 8767772 GEBMUTQCWXNOGK-UHFFFAOYSA-N 274.389 3.323 0 50 CGAA C[C@H](O)c1ccccc1NC(=O)CO[C@H]1CCC[C@@H](C)C1 225339590 IAIZNQCABFGLFV-RDBSUJKOSA-N 291.391 3.274 0 50 CGAA CCCN(Cc1cccnc1)C(=O)Cc1ccccc1OC 55386067 JRFLFVOWTLTWOP-UHFFFAOYSA-N 298.386 3.072 0 50 CGAA O=C(C1CCCC1)N(Cc1ccccc1)C[C@@H]1CCCO1 56148501 AGBFEVGSWCHNOA-KRWDZBQOSA-N 287.403 3.384 0 50 CGAA O=C(Nc1cc(C2CCCCCC2)[nH]n1)c1ccncc1 345534115 XWGZLZOYIIIWRZ-UHFFFAOYSA-N 284.363 3.495 0 50 CGAA Cc1nn(C)c(C)c1CN(C(=O)C[C@H]1C=CCC1)C(C)C 55252278 RGVSQUXMJMPNJY-HNNXBMFYSA-N 289.423 3.130 0 50 CGAA CCCN(CC[C@@H](O)c1ccccc1)C[C@@H]1CCCCO1 253417418 DRMWGAOOSWSWHZ-ZWKOTPCHSA-N 291.435 3.391 0 50 CGAA CN(Cc1cc2c(cc1Cl)OCO2)C[C@H]1CCCCO1 65422536 OGFVXLFWFPJSSS-GFCCVEGCSA-N 297.782 3.070 0 50 CGAA Cc1cccc([C@H]2CCCN(Cc3cncn3C)C2)c1 216532696 DLFYRDUPPQQGHF-INIZCTEOSA-N 269.392 3.108 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 229837176 CTCQPEXAXPGKMY-WMHQRMGPSA-N 281.355 3.005 0 50 CGAA CCOCC1(c2nc(-c3cccc4ncccc34)no2)CC1 289281660 TXZRUMRZPJBYFO-UHFFFAOYSA-N 295.342 3.353 0 50 CGAA Cc1[nH]c2c(-c3nc([C@H]4CCOC4)no3)cccc2c1C 96165688 WFKZBUXSMUMUDB-NSHDSACASA-N 283.331 3.339 0 50 CGAA C[C@H](O)c1cccc(-c2ccc3c(c2)OC(F)(F)O3)n1 426510908 XNPAMOUBRVTUFF-QMMMGPOBSA-N 279.242 3.123 0 50 CGAA Cc1cnc(CNC(=O)C2(c3ccccc3C)CCCC2)o1 292605584 TZQXSEYUYQFPDA-UHFFFAOYSA-N 298.386 3.420 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1cc(=O)[nH]c2ccccc12 91931554 YOVLJSFIGQGALP-CYBMUJFWSA-N 296.370 3.099 0 50 CGAA CC(C)C[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1 142442168 MWLPCEZDSSTZQB-INIZCTEOSA-N 293.363 3.192 0 50 CGAA Nc1cccnc1SC[C@@H]1CCCN2CCCC[C@H]12 253412127 PYSSPEDGXJSYKO-GXTWGEPZSA-N 277.437 3.020 0 50 CGAA biogenic C1=C[C@H]2CC[C@H]1[C@@H]1[C@H]3N=N[C@@H]([C@@H]12)[C@@H]1[C@H]2C=C[C@@H](C2)[C@@H]31 252427913 JYYHXKDYHIIMMO-NVNXGUDRSA-N 252.361 3.470 0 50 CGAA C=C(OCCCC)c1ccnc2ccc(OC)nc12 261361094 HXJYFKLHAQZOOH-UHFFFAOYSA-N 258.321 3.426 0 50 CGAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)C1CCC1 725346606 MSOUEHCXJUINSC-UHFFFAOYSA-N 276.336 3.411 0 50 CGAA CC[C@@H](C(=O)NCCCc1ccccc1Cl)N(C)CC 952969971 HMDBSOXIXSAAPD-HNNXBMFYSA-N 296.842 3.119 0 50 CGAA C1=CC[C@H](c2nc(Cn3cnc4ccccc43)no2)CC1 278102812 IDTTWYRJDSOAGQ-LBPRGKRZSA-N 280.331 3.291 0 50 CGAA CCN(CCCOC(=O)CC1CCCC1)CC(F)(F)F 170597481 RTJWDKYHKUNIEI-UHFFFAOYSA-N 295.345 3.384 0 50 CGAA O=C(O)[C@@H](c1cccnc1)N1CCC[C@H](C2CCC2)CC1 634697429 JMWGTTJUBJDXKI-GOEBONIOSA-N 288.391 3.110 0 50 CGAA CC(C)c1[nH]ncc1C(=O)NC[C@@H]1CCCc2ccccc21 189015348 SXHCVFURCTYDIJ-AWEZNQCLSA-N 297.402 3.383 0 50 CGAA Cc1ccc([C@@H](C)NS(=O)(=O)c2ccccc2)cc1 371854 RTAFXPCZSQDRRQ-CYBMUJFWSA-N 275.373 3.035 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1sc(NCC)nc1C 1506418407 HUSAYRGRNGUTML-LBPRGKRZSA-N 293.436 3.454 0 50 CGAA CC[C@](O)(C(=O)O)c1ccc(C2CCCCC2)cc1 19879020 IPHWQGJOVJYBMF-MRXNPFEDSA-N 262.349 3.417 0 50 CGAA CC(C)NC(=O)c1cccc(NC(=O)Nc2ccccc2)c1 12138614 JNSSJPYUCKOTOV-UHFFFAOYSA-N 297.358 3.469 0 50 CGAA O=c1[nH]c(SCc2ccccc2F)nc2ccccc12 18192505 BIQBIUOAEFJLEG-UHFFFAOYSA-N 286.331 3.355 0 50 CGAA Cn1nccc1CN1CCC(Cc2ccc(F)cc2)CC1 19635185 PXZRYEXCSGHBBG-UHFFFAOYSA-N 287.382 3.014 0 50 CGAA COc1cccc(CCc2cc(O)cc(OC)c2)c1 1531712 FDJURJXPMJANDW-UHFFFAOYSA-N 258.317 3.195 0 50 CGAA biogenic,in-vitro O=C(O)c1cccc(-c2ccc(C3OCCO3)cc2)c1 8727130 OHPHOYNWUWUSNG-UHFFFAOYSA-N 270.284 3.097 0 50 CGAA in-vitro Clc1c(OCCN2CCOCC2)ccc2ccccc12 20639488 KGKJAIGQVZSLNZ-UHFFFAOYSA-N 291.778 3.204 0 50 CGAA C=CC(=O)N(Cc1cnsc1C)c1ccc(F)c(F)c1 1875389053 ZXTUZOARUUVCRC-UHFFFAOYSA-N 294.326 3.449 0 50 CGAA CCn1c2ccccc2c2cc(NC(=O)CCCN)ccc21 150166795 NIEPTZQICPURNI-UHFFFAOYSA-N 295.386 3.492 0 50 CGAA CN(C)CC=CCC(O)(c1ccccc1)c1ccccc1 1857795533 FCBWZHSHIBUKKP-UHFFFAOYSA-N 281.399 3.430 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1 30013 KXSKFXSFZGJKLY-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA O=C(Nc1cccc2ccccc12)[C@H]1CC=CC[C@H]1C(=O)O 298864 VALUSFBVAXMEGU-LSDHHAIUSA-N 295.338 3.445 0 50 CGAA COc1cc(C(=O)O)ccc1OCc1ccc(F)cc1 571355 YOJAJGCDFZQVTK-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA COc1ccc(CN2CCCC[C@H]2CO)c2ccccc12 757366 DOXPAVFHYLVJSZ-HNNXBMFYSA-N 285.387 3.195 0 50 CGAA Cc1cc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)ncn1 1286604 YYAMKKSORKTZEH-JTQLQIEISA-N 291.351 3.043 0 50 CGAA CC(C)Oc1nccn2c(-c3ccsc3)cnc12 2356139874 KVIROZCALMHSAC-UHFFFAOYSA-N 259.334 3.245 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3F)cc2CO)cc1 2541914 XKMVFOQGRBADKI-UHFFFAOYSA-N 298.317 3.179 0 50 CGAA CC12C[C@@H](O)C(C)(c3ccccc31)c1ccccc12 3127977 ITHMRLBHNGERKM-WWDZGPRUSA-N 250.341 3.377 0 50 CGAA COCCCNCCOc1c(C)cccc1C(C)(C)C 3462060 YQQXFANKFOBWCM-UHFFFAOYSA-N 279.424 3.297 0 50 CGAA O=C(O)c1csc2ccc(Br)cc12 4200669 DWQBOPASRUUSKR-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 4819577 LGQJGKNYABUWFB-UHFFFAOYSA-N 294.398 3.131 0 50 CGAA Cc1cccc(C)c1OCC(=O)Nc1cccc(C(=O)O)c1 4865346 LFPCEDUUXMESLR-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA CCOc1ccc(Cl)cc1C(=O)Nc1cc(C)on1 4941769 UCFXJAMTJMPNDF-UHFFFAOYSA-N 280.711 3.287 0 50 CGAA c1ccc(N[C@@H]2CCN([C@@H]3C[C@H]4CC[C@H]3C4)C2)cc1 225336054 JGNYJJLJHIVNAQ-XJNFMUPTSA-N 256.393 3.361 0 50 CGAA CC(C)(C)C1=N/C(=C/c2ccc(N3CCCC3)nc2)C(=O)O1 225468818 GHWCBXGACTYWLX-JLHYYAGUSA-N 299.374 3.024 0 50 CGAA Cc1ccccc1NC(=O)[C@@H](C)Nc1ccccc1 9368045 JYYKBLFCEWUJLA-CYBMUJFWSA-N 254.333 3.434 0 50 CGAA FC(F)(F)c1ccc(C2=CSC3=NCCN23)cc1 102193858 JXGFPIYMOLHTST-UHFFFAOYSA-N 270.279 3.422 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 100559707 CTCQPEXAXPGKMY-DARAHFNDSA-N 281.355 3.005 0 50 CGAA OCCNCc1ccc(OCc2ccccc2)c(Cl)c1 10473826 RLVCLVHHHMWYER-UHFFFAOYSA-N 291.778 3.001 0 50 CGAA CC[C@@H](NC1CSCCSC1)c1cc(C)ccn1 67675314 IRUSSRIFNNVDCJ-CYBMUJFWSA-N 282.478 3.279 0 50 CGAA Cc1ccc(-c2ccccc2C(N)=O)c2cccnc12 65433201 ZEXGCNNMWFQHFZ-UHFFFAOYSA-N 262.312 3.309 0 50 CGAA O=C(c1ccc(Cl)o1)N1CCCN(C2CCCC2)CC1 172421885 NABVQIYKKLQNMS-UHFFFAOYSA-N 296.798 3.024 0 50 CGAA CCC(CC)N[C@@H]1CCCN(C(=O)c2cccs2)C1 65370550 JLNKKRUFPWXZNP-CYBMUJFWSA-N 280.437 3.131 0 50 CGAA OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1 633 XSWHNYGMWWVAIE-KRWDZBQOSA-N 267.372 3.065 0 50 CGAA biogenic,world C[C@H](CCCC(C)(C)O)CCNCCC1(O)CCCC1 32537172 KAXMMCRETQUDJS-OAHLLOKOSA-N 285.472 3.239 0 50 CGAA CSCCN(C)Cc1c(C)ccc2ncccc12 215839762 KGRUHHMAKYNXAJ-UHFFFAOYSA-N 260.406 3.338 0 50 CGAA Cc1n[nH]c(C)c1CN1CC[C@H]1c1ccc(F)cc1 216398919 DUIFLOBJWLQENF-HNNXBMFYSA-N 259.328 3.113 0 50 CGAA CC(=O)c1ccc(Nc2nc(N)c3ccccc3n2)cc1 41146339 RKZVWJRGFAEHEG-UHFFFAOYSA-N 278.315 3.158 0 50 CGAA Cc1nnc(-c2ccc(CCCCCCO)cc2)o1 82134029 XMKAESONAKGTQO-UHFFFAOYSA-N 260.337 3.140 0 50 CGAA C[C@@H]1CC[C@@H](N(CCCN)Cc2ccco2)C[C@H]1C 239415308 UDTRLIVLFCHUOX-RBSFLKMASA-N 264.413 3.255 0 50 CGAA Cc1nccn1CCC1CCN(Cc2cccc(O)c2)CC1 97468099 ADUKPLSDRVAJGO-UHFFFAOYSA-N 299.418 3.199 0 50 CGAA CN1CCC[C@@H]1CCNC(=O)Nc1ccc(Cl)cc1F 95513272 WLSJNWDOPFVQDO-LLVKDONJSA-N 299.777 3.085 0 50 CGAA c1ccc2cc(OCc3nc([C@H]4CCOC4)no3)ccc2c1 96137891 DZAMOYMGEIUPEI-AWEZNQCLSA-N 296.326 3.306 0 50 CGAA c1ccc(-c2ccc3c(c2)CCO3)c(CN2CCOCC2)c1 96132906 HTLBQQVRFUBSQD-UHFFFAOYSA-N 295.382 3.121 0 50 CGAA CS(=O)(=O)c1ccc(-c2ccc3ncccc3c2)cc1 96149861 AMINFLIMHUBWKN-UHFFFAOYSA-N 283.352 3.305 0 50 CGAA C[C@H](NC(=O)C[C@@H]1COc2ccccc2O1)c1ccccc1 294310748 YGMKTFYUKBHDKI-DZGCQCFKSA-N 297.354 3.094 0 50 CGAA Cc1cccnc1[C@H](C)NC1CCN(Cc2ccco2)CC1 534661116 AKALYDRNYDXDOI-HNNXBMFYSA-N 299.418 3.298 0 50 CGAA CC(=O)c1cc(CN2CCO[C@H]3CCCC[C@@H]32)cs1 1565511615 JMZRCGOJVSQGDS-KBPBESRZSA-N 279.405 3.094 0 50 CGAA CCSc1ccccc1NC(=O)c1cncnc1C 952860084 DETSAKJNXREYPR-UHFFFAOYSA-N 273.361 3.149 0 50 CGAA Cc1cccc(NC(=O)CCNC[C@@H]2CC=CCC2)c1 952861745 JXELPJRJEUKUSR-OAHLLOKOSA-N 272.392 3.270 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)[C@H]1CCOC1 952860110 FBFDCOZLXYIFAT-JTQLQIEISA-N 283.755 3.104 0 50 CGAA O=C(NC1CC1)c1ccc(Br)c2ccccc12 85476995 GLVNUWFQCYRPJR-UHFFFAOYSA-N 290.160 3.495 0 50 CGAA in-vitro C/C=C/COC(=O)Cc1cccc(OC(F)(F)F)c1 170684214 RZVSEEDOQMVEGP-NSCUHMNNSA-N 274.238 3.247 0 50 CGAA C[C@H]1C[C@H](Nc2ncnc3ccc(F)cc23)C[C@@H](C)O1 301961111 MNVXOGGVINYWAK-PEGIJTEDSA-N 275.327 3.137 0 50 CGAA C[C@H]1[C@@H](C)SCCN1CC(=O)NC1CCCCCCC1 170631134 ISZOAGHFSSVPEE-UONOGXRCSA-N 298.496 3.041 0 50 CGAA Cc1cc(C(=O)N2CCN(C3CC3)c3ccccc32)co1 189229611 SWMGQONWZQQCER-UHFFFAOYSA-N 282.343 3.217 0 50 CGAA COc1ccccc1OC[C@H]1CCCCN1C(C)C 663916700 YRRNMDMBISNYIB-CQSZACIVSA-N 263.381 3.337 0 50 CGAA CSC[C@H](C)C(=O)N1CC2(CCC2)[C@@H]1c1cccnc1 585130870 FCDJMPKLODGDFX-JSGCOSHPSA-N 290.432 3.134 0 50 CGAA Cc1ccc(OCC(=O)NC2CCCCC2)cc1C 37594 FVFYNQRWWQUPFC-UHFFFAOYSA-N 261.365 3.131 0 50 CGAA CCCc1nc(C)cc(N[C@@H](C)c2nncn2C(C)C)n1 1506401652 KWVCRWVSIKGJKI-LBPRGKRZSA-N 288.399 3.083 0 50 CGAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccccc1Cl 13382330 SGMFRKALINKSBX-NXEZZACHSA-N 263.724 3.020 0 50 CGAA CC[C@H]1CCCN(c2cc(-c3nc(C)no3)ccn2)CC1 1529196549 BNXUXRIPJMXBRF-ZDUSSCGKSA-N 286.379 3.457 0 50 CGAA Cc1ncc(C)c(-c2cnc3cccc(F)c3c2)n1 1875251047 SOJRUZMIZXUWES-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA Cc1ccc(-c2ccc(CN3C[C@H]4C[C@H](O)C[C@H]4C3)o2)cc1 1800410575 VXTPXYNLNULJLJ-FVQHAEBGSA-N 297.398 3.458 0 50 CGAA C[C@@H]1C[C@@H](C)CN(CCOc2ccc(F)cc2)C1 4912945 FAGAYSIDJCCGET-CHWSQXEVSA-N 251.345 3.182 0 50 CGAA CSc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 6728812 XHSFYCNMOXUNPJ-WDEREUQCSA-N 293.388 3.238 0 50 CGAA C[C@@]12C[C@H]1CN(Cc1cc3ccc(Cl)cc3nc1O)C2 1772815502 MVEDARIGHFKJKM-LRDDRELGSA-N 288.778 3.436 0 50 CGAA O=C(Cc1ccccc1)Nc1ccc(Cl)c(C(=O)O)c1 5050514 FSKSGANNTVKTEU-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA C[C@H]1CN(C(=O)c2c(Cl)cccc2Cl)C[C@@H](C)O1 12417920 WHOHJKJPXNFEPL-DTORHVGOSA-N 288.174 3.243 0 50 CGAA O=C(O)c1ccc2ccn(Cc3ccccc3)c2c1 19702737 GUVFJEFCCHRILL-UHFFFAOYSA-N 251.285 3.388 0 50 CGAA CCCc1ccc(-c2nccn2Cc2cn(CC)cn2)o1 1857708769 MKHFIBHRBNABHT-UHFFFAOYSA-N 284.363 3.360 0 50 CGAA O=C(O)c1ccc(CN2CCC[C@@H]2c2ccncc2)cc1 263562394 CRTVGEVFALXYDS-MRXNPFEDSA-N 282.343 3.117 0 50 CGAA CCn1ncc(NC(=O)c2cc3c(C)cccn3c2)c1C 828953824 ZPJGFWQWWUAPAY-UHFFFAOYSA-N 282.347 3.025 0 50 CGAA C=CC(=O)N(Cc1cn(C)nc1CC)C1CCCCCC1 1875382147 SHRACWLBSVLFOG-UHFFFAOYSA-N 289.423 3.220 0 50 CGAA c1cncc(Oc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)c1 1875385319 QVMJKTICMKGWKN-YWZLYKJASA-N 296.370 3.347 0 50 CGAA O=C(O)C[C@@H]1CCCCN1Cc1ccc(F)cc1Cl 38027701 UHZLQQHZPRQMQT-LBPRGKRZSA-N 285.746 3.308 0 50 CGAA COc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 1426046 UDJUXZQGNCUDQR-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA Oc1c(Br)cc(Cl)c2cccnc12 2243 ADJQQSUBKRASQN-UHFFFAOYSA-N 258.502 3.356 0 50 CGAA in-vitro COc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1OC 258920 LBKMBYDFKXVONR-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C2CCN(Cc3ccccn3)CC2)C1 317182 WLCZCODIFJSGEQ-HZPDHXFCSA-N 287.451 3.024 0 50 CGAA Cc1ccc(CNC(=O)c2ccccc2F)c(C)c1 390004 QMEQVJJLBGLODI-UHFFFAOYSA-N 257.308 3.373 0 50 CGAA C[C@H](SCc1ccccc1)C(=O)NC1CCCC1 443705 MBRLDVDDXXBPNV-LBPRGKRZSA-N 263.406 3.367 0 50 CGAA O=C(Oc1cc(=O)oc2ccccc12)c1ccc(F)cc1 465273 HIUKXPRDBGBUSY-UHFFFAOYSA-N 284.242 3.151 0 50 CGAA OC[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 757534 PSAWACGHKYGRPI-SNVBAGLBSA-N 274.191 3.198 0 50 CGAA COc1cc2c(cc1NC(=O)c1cccnc1)CCCC2 792536 DANRTRUDWSEVLU-UHFFFAOYSA-N 282.343 3.221 0 50 CGAA COP(=O)(OC)OC1=C(Cl)[C@H]2C=CC[C@@H]12 1849750 GBAWQJNHVWMTLU-NKWVEPMBSA-N 250.618 3.060 0 50 CGAA endogenous,in-man Oc1cc2c(cc1Cl)CCNC[C@@H]2c1ccccc1 2539831 ZVKJSJAERRMBMR-CQSZACIVSA-N 273.763 3.323 0 50 CGAA in-vivo CCCCNc1c(Cl)cnn(-c2ccccc2)c1=O 2494372 DPLYIMUJDCRAOW-UHFFFAOYSA-N 277.755 3.098 0 50 CGAA CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1 4278784 UTDMJSOAQXJLMB-OAHLLOKOSA-N 268.316 3.286 0 50 CGAA Cc1cc(C(=O)N(Cc2cscn2)c2ccccc2)on1 342478518 JWBGHWSGHDMZOJ-UHFFFAOYSA-N 299.355 3.287 0 50 CGAA Cc1nnc([C@H](C)N2CCC[C@@H](Nc3ccccc3)C2)o1 246771061 QLCLXCLIESMJKC-SWLSCSKDSA-N 286.379 3.016 0 50 CGAA Cc1ccccc1-c1cc2nc(C)c(C)c(O)n2n1 100665575 MOAJHVCBYYWSOZ-UHFFFAOYSA-N 253.305 3.027 0 50 CGAA CC[C@@H](Nc1cccc(OC)c1)c1nc(C2CC2)n[nH]1 65428605 XGGVJQSJTCTUNK-CYBMUJFWSA-N 272.352 3.254 0 50 CGAA Cc1nc(-c2ccncc2)ncc1[C@H](C)NCc1ccoc1 64131750 KVCLXYALOXAQEN-LBPRGKRZSA-N 294.358 3.291 0 50 CGAA COCc1ccc(NC(=O)Nc2ccncc2C)cc1 252482666 DLVFOZSHCFGWGA-UHFFFAOYSA-N 271.320 3.180 0 50 CGAA C[C@H]1C[C@H](CNC(=O)c2coc3ccccc23)C[C@@H](C)O1 281405302 WOVDXMYQWKXWSX-CLLJXQQHSA-N 287.359 3.366 0 50 CGAA CC(C)c1cc(C(=O)N2C[C@H](C)CCC[C@H]2C)no1 122718386 LXBVICLRAYKCDM-VXGBXAGGSA-N 264.369 3.449 0 50 CGAA COc1ccc([C@H](C)[C@H](C)NCCc2ncc(C)cn2)cc1 358362485 ZATMMRJCMNPJQX-CABCVRRESA-N 299.418 3.118 0 50 CGAA CCc1cc(C(=O)Nc2cccc(C3CCC3)c2)n[nH]1 360536700 XHHIELORSNSFLJ-UHFFFAOYSA-N 269.348 3.492 0 50 CGAA CNC(=O)N1CCC[C@@H]1c1ccccc1C(F)(F)F 363385603 BIECJBXUQMLWAJ-LLVKDONJSA-N 272.270 3.182 0 50 CGAA Clc1cccc(Cl)c1-c1noc([C@H]2CCNC2)n1 261706180 INNGTKXRDFDKRB-ZETCQYMHSA-N 284.146 3.120 0 50 CGAA COC(=O)c1ccc(C(C)C)c(Br)c1 39951878 KVBRRJZVELPSOL-UHFFFAOYSA-N 257.127 3.359 0 50 CGAA in-vitro Cc1cc(NCc2cc(F)cc3c(C)c(C)[nH]c23)nc(N)n1 71747870 OCDONXKGUDFMQW-UHFFFAOYSA-N 299.353 3.217 0 50 CGAA Cc1nc(C(=O)O)c(-c2ccccc2Cl)s1 41323814 GARFJVHVCNYMPA-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA CN(C)CC[C@H]1CCCCN1Cc1ccc2ccn(C)c2c1 72430242 VSPDGPDWDYCYOB-GOSISDBHSA-N 299.462 3.485 0 50 CGAA COc1ccccc1/C=C/C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 136776542 IUCYEJNDNFFCOF-FVFDXKESSA-N 271.360 3.013 0 50 CGAA CCc1nc(-c2cccc([C@H](C)N3CCCC3)c2)n(C)n1 426510351 PBLGVIOIRQMGLT-ZDUSSCGKSA-N 284.407 3.201 0 50 CGAA O=C(Nc1cccc(CNCc2ccon2)c1)C1CCCC1 634954174 VWEOSTKOQIIRAQ-UHFFFAOYSA-N 299.374 3.093 0 50 CGAA Cc1cc(C)cc(-c2cccc(C(=O)NCCCCO)c2)c1 299789345 XQDNQRQDAZSBEO-UHFFFAOYSA-N 297.398 3.473 0 50 CGAA CC(=O)NC(C)(C)C[C@H](C)NCc1cnc2ccccc2c1 584889593 DDQFOGLNKDKDQA-ZDUSSCGKSA-N 299.418 3.018 0 50 CGAA CC(C)C[C@@H]1CCN(C(=O)c2cccc3c2CCC3=O)C1 584887469 QZVQVZQJGUVBHI-ZDUSSCGKSA-N 285.387 3.324 0 50 CGAA C/C=C(\F)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)no1 685942529 WIFXGNKDWBGVRS-BSKOKIOFSA-N 297.330 3.472 0 50 CGAA CCOc1ccc([C@H](CC)NCc2cnc(C)nc2)cc1 952978328 YOIMCNHKIFDTFH-KRWDZBQOSA-N 285.391 3.425 0 50 CGAA CCn1ccnc1CNc1ccc(C)c(OC(F)F)c1 169991583 UUFRBLZABSSTPG-UHFFFAOYSA-N 281.306 3.425 0 50 CGAA CC(C)[C@@H](NC[C@H](C)O)c1ccc(Cl)cc1F 170073202 GJKJGKPHHRXXPV-TVQRCGJNSA-N 259.752 3.147 0 50 CGAA CCSCCNCc1nsc2ccccc12 585117152 SEUMWIAZKRVQPB-UHFFFAOYSA-N 252.408 3.139 0 50 CGAA Clc1snnc1CN1CC[C@H]2CCCC[C@@H]2C1 216282783 LNVSGWZLTYQRTR-NXEZZACHSA-N 271.817 3.204 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1 5558191 QWBGAZFSJXXXFR-NSHDSACASA-N 259.280 3.232 0 50 CGAA Cc1ccc(NC(=O)c2ccc(F)cc2Cl)nc1 6715662 PDUJRDGFEVDDGJ-UHFFFAOYSA-N 264.687 3.435 0 50 CGAA CC[C@@H](C)NC[C@@H](O)COc1ccccc1-c1ccccc1 12420145 QHXYVRKJNRBOAZ-NVXWUHKLSA-N 299.414 3.481 0 50 CGAA C[C@@H](Oc1ccccc1Cl)c1n[nH]c(=S)n1C 16991737 POHYALIYKUTVNP-SSDOTTSWSA-N 269.757 3.271 0 50 CGAA CN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1 19609102 KZKJQUPAQBXKNF-UHFFFAOYSA-N 278.399 3.005 0 50 CGAA CCCn1nc(CC)nc1-c1cccc(-c2ncc[nH]2)c1 1857714071 KNNIRKARIQZPHA-UHFFFAOYSA-N 281.363 3.308 0 50 CGAA Cc1cc(I)c(Cl)cc1F 2512512 FAOXSYMVXHAUFV-UHFFFAOYSA-N 270.472 3.392 0 50 CGAA O=C(O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1 2563773 CZYGUSOIAORVRC-UHFFFAOYSA-N 273.254 3.006 0 50 CGAA in-vitro Cc1cc(C)c2c(c1)CC[C@H]2NCc1cc(C)[nH]n1 655728498 VQALKXDVGRNSCA-OAHLLOKOSA-N 255.365 3.112 0 50 CGAA Cc1cccc(N(C)C(=O)c2cc(C)nc3[nH]nc(C)c23)c1 339730986 PIZCRICRHWXWKR-UHFFFAOYSA-N 294.358 3.160 0 50 CGAA CC(C)(C)Oc1cccc(Cn2ccccc2=O)c1 916595761 AVUZXRIDTMMFGN-UHFFFAOYSA-N 257.333 3.074 0 50 CGAA CC1(C)C(c2nnc([C@H]3CCCOC3)o2)C1(C)C 886051590 IRRNFRNDEOPFGH-VIFPVBQESA-N 250.342 3.113 0 50 CGAA CC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 2080383923 DCHGQWIKYXWZFI-OAHLLOKOSA-N 283.375 3.022 0 50 CGAA O=C1CCc2c(Br)ccc(Br)c21 238058775 ICHPPVPABKMELS-UHFFFAOYSA-N 289.954 3.341 0 50 CGAA CO[C@@H]1CC[C@@H]1CC(=O)Nc1ccc2nscc2c1 2325805648 ZKMSRIUXNTVJHO-NOZJJQNGSA-N 276.361 3.050 0 50 CGAA CCN(C(=O)COc1ccccc1)C1CCCCC1 30934 BKDBHQNUCBQWCZ-UHFFFAOYSA-N 261.365 3.247 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1C 102918 CRVNXBKXSDJEQW-ZIAGYGMSSA-N 275.348 3.133 0 50 CGAA COc1ccccc1-n1c(C)nc2cc(C(=O)O)ccc21 266819 MMRHIBCEUIBLEM-UHFFFAOYSA-N 282.299 3.041 0 50 CGAA COc1ccccc1NC(=S)NC(=O)C1CCCCC1 313739 TXKJWOCJKVIDTM-UHFFFAOYSA-N 292.404 3.089 0 50 CGAA O=C(COc1ccc(Cl)cc1)NCc1ccc(F)cc1 326593 BXJKOPVBUDWDQZ-UHFFFAOYSA-N 293.725 3.174 0 50 CGAA COc1ccc(OC)c(NC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 611757 PAANKNTXMKUPNT-RYUDHWBXSA-N 292.379 3.499 0 50 CGAA Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)o1 1051995 AVSDBHAIRHRXQQ-CQSZACIVSA-N 255.317 3.395 0 50 CGAA COc1ccccc1[C@H](O)c1nccn1Cc1ccccc1 1221277 OLNIXONOUHEYDA-KRWDZBQOSA-N 294.354 3.022 0 50 CGAA Cc1cc(Nc2cc(Cl)ccc2Cl)nc(N)n1 1676606 YTLFOMKQROYDRI-UHFFFAOYSA-N 269.135 3.418 0 50 CGAA COc1ccc(-c2cc(N)n(-c3ccccc3C)n2)cc1 2532589 HUVZGMVCWPTKLL-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA CO[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)C1 245915692 KWDRWXXKNWAUTI-QLFBSQMISA-N 293.794 3.081 0 50 CGAA C[C@H](CNC[C@@H]1CCCO1)COc1cccc(Cl)c1 4845420 CANACWMIUIUXRF-DOMZBBRYSA-N 283.799 3.124 0 50 CGAA CC(=O)c1cccc(NC(=O)Cn2ccc3ccccc32)c1 6297545 RHCVFGFURXITSC-UHFFFAOYSA-N 292.338 3.483 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@@H]2Cc3ccccc3O2)c1 7752441 VWDSDXPGDOBEPI-INIZCTEOSA-N 267.328 3.246 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2 8241164 UHRVYVHATAQCOB-UHFFFAOYSA-N 270.332 3.286 0 50 CGAA Cc1ccsc1CN(CCN(C)C)Cc1cccnc1 55108666 JKIVGWVGGDLNQM-UHFFFAOYSA-N 289.448 3.015 0 50 CGAA COc1ccc(C=O)cc1COc1cccc(C)c1 2557848 KODVDWLITJNVDP-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA c1coc(Cn2ccnc2-c2ccc(-c3cc[nH]n3)o2)c1 67688363 XHLFAWINMVKYJW-UHFFFAOYSA-N 280.287 3.175 0 50 CGAA COC(=O)c1cc(-c2ccccc2)c(N(C)C)s1 1389287 JGIWHWCILIEMSD-UHFFFAOYSA-N 261.346 3.268 0 50 CGAA Cc1cccc(-c2nc(-c3ccccn3)no2)c1F 119125537 MJRLZWQSHVZPOL-UHFFFAOYSA-N 255.252 3.246 0 50 CGAA O=c1c(-c2ccccc2)cncn1[C@@H]1C=CCCC1 253396684 JFDFFJURMSXULT-CQSZACIVSA-N 252.317 3.192 0 50 CGAA CO[C@@H](CN(C)Cc1cn2c(n1)CCCC2)c1ccccc1 253392717 FTVLTQSUQTXUGX-KRWDZBQOSA-N 299.418 3.039 0 50 CGAA Cc1ncsc1CCN(C)Cc1cc(C(C)(C)C)[nH]n1 72433846 RLZDMTZKTIZOSE-UHFFFAOYSA-N 292.452 3.147 0 50 CGAA CC(C)=CCC/C(C)=C/CNCC1(CO)CCC1 32580877 LPUIDAKJDPPQHY-OVCLIPMQSA-N 251.414 3.431 0 50 CGAA O=C(Cc1ccsc1)N1CCC(c2ccccn2)CC1 378262035 UZPXASJXLXYDNA-UHFFFAOYSA-N 286.400 3.092 0 50 CGAA FC(F)(F)c1cc(Cl)nc(N2CCCC2)c1 43179107 UHHIKCCJOGKVQD-UHFFFAOYSA-N 250.651 3.354 0 50 CGAA CCCn1c(C)nnc1CN1CCC=C(c2ccccc2)C1 242292573 YNIXQZGMURSGJE-UHFFFAOYSA-N 296.418 3.286 0 50 CGAA Cn1c(-c2cncc(C(C)(C)O)c2)cc2ccccc21 426383053 FUDISEIUAXQSKI-UHFFFAOYSA-N 266.344 3.468 0 50 CGAA O=C(Nc1ccc(Cl)nc1)Nc1ccc(Cl)nc1 146527890 MRZLMRUZKMDDHV-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA C/C=C/C[C@H](CO)NC(=O)Nc1ccc2ccccc2c1 183897628 QLIDAXIMJUMYKJ-WOMSROEHSA-N 284.359 3.288 0 50 CGAA CCCCS(=O)(=O)N[C@H](CC(C)(C)C)c1cccnc1 822880497 VYTWIBXMJPMMKB-CQSZACIVSA-N 298.452 3.278 0 50 CGAA COCC1(C(=O)N(C)Cc2cnc3ccccc3c2)CCC1 584897663 DKJRUMPLPPXQFC-UHFFFAOYSA-N 298.386 3.010 0 50 CGAA c1cc(-n2ncnc2[C@@H]2CC23CCCCC3)ccn1 670456155 REGXSRHXAHOBTC-ZDUSSCGKSA-N 254.337 3.100 0 50 CGAA CSCc1nc(C)nn1-c1cccc(Cl)c1 670435300 IIXIQVVXMBUUNQ-UHFFFAOYSA-N 253.758 3.092 0 50 CGAA C[C@@H]1COc2ccccc2CN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 272984068 QTCXFTLMNHEXTQ-ORIJERBGSA-N 283.371 3.008 0 50 CGAA Cc1cccc2sc(NC(=O)c3c[nH]nc3C3CC3)nc12 186992284 MSKKLNULYFRLCQ-UHFFFAOYSA-N 298.371 3.458 0 50 CGAA Cn1ncc(C(F)(F)F)c1CNc1ncccc1Cl 656774624 WDGDSYZSJYWGKG-UHFFFAOYSA-N 290.676 3.099 0 50 CGAA CCOc1ccc2[nH]c(SC[C@@H](O)C(C)(C)C)nc2c1 305250 UZTFVFSEUWFUGN-CYBMUJFWSA-N 294.420 3.461 0 50 CGAA CCCc1cc(CNCc2ccc(F)cc2OC)on1 1506425777 HAGRIKIQTASBQJ-UHFFFAOYSA-N 278.327 3.065 0 50 CGAA CCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 31415 LZGHNOQOXAKRFO-FOWTUZBSSA-N 293.322 3.430 0 50 CGAA COc1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1 242876 NABLMQDRIBQPNC-VAWYXSNFSA-N 274.341 3.140 0 50 CGAA O=C(/C=C/c1ccco1)NCc1ccc(Cl)cc1 271768 JCVUJDFADYHHAN-BQYQJAHWSA-N 261.708 3.263 0 50 CGAA c1ccn(CCCN2CCC[C@H](CN3CCCCC3)C2)c1 1529174895 YDUUBILOXIZWTJ-GOSISDBHSA-N 289.467 3.076 0 50 CGAA C[C@H]1[C@H](C)CCCN1C(=O)CC[C@@H](N)c1ccccc1 226922142 PAXPEQXTVOMQTL-IJEWVQPXSA-N 274.408 3.114 0 50 CGAA Cc1ccc(CN2CCC[C@]3(CCC[C@H]3O)C2)cc1F 1704300911 BIQPYFKJMXDMNY-IAGOWNOFSA-N 277.383 3.261 0 50 CGAA O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1 973810 UFBTYTGRUBUUIL-KPKJPENVSA-N 289.287 3.410 0 50 CGAA in-vitro Cc1cc(N2C[C@H]3C[C@@H](O)[C@H]3C2)nc2ccc(Cl)cc12 1772812300 KRAWBCUBTXTUQK-RIEGTJTDSA-N 288.778 3.014 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1cccc(F)c1)NCC2 19300578 CTOWTEDOGJLWJS-KRWDZBQOSA-N 287.334 3.078 0 50 CGAA COc1cc(Cl)cc(CNc2cnc3[nH]ncc3c2)c1 1857530599 IWZCZGFUYZBIRT-UHFFFAOYSA-N 288.738 3.232 0 50 CGAA Cc1nc2cc(-c3nnc4ccccn34)ccc2s1 1875240594 DSLGANDPVXLUNU-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA COc1ccc(C)cc1NC(=O)CCN1CCCC[C@H]1C 241409068 NEIOANRKRSDRSP-CQSZACIVSA-N 290.407 3.207 0 50 CGAA O=C(O)[C@@H]1CCN(Cc2ccccc2F)[C@H]2CCCC[C@H]21 585091673 LPTGUMPHKJWOFR-LZWOXQAQSA-N 291.366 3.291 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1 580037 IELVLJAYSPCRMY-MRXNPFEDSA-N 269.344 3.160 0 50 CGAA Cc1ccc([C@@H](NCc2cnc(C)o2)C(F)(F)F)o1 930890963 YBRZKVXSWFQZNJ-LLVKDONJSA-N 274.242 3.278 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2CCCCC2)c1C 30871207 XTQITEDNFXRALA-AWEZNQCLSA-N 261.365 3.083 0 50 CGAA CCc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1 4843167 LSHUCSASWQTCKQ-UHFFFAOYSA-N 283.327 3.288 0 50 CGAA C[C@@]1(CN[C@@H]2CCCC[C@H]2F)OCCc2sccc21 2325801871 YXSAZRYKFCCFLB-NFAWXSAZSA-N 283.412 3.406 0 50 CGAA Cc1cccc([C@@H](N[C@H]2CC3CCC2CC3)C(=O)O)c1 2325803547 NEFMPHFPBHJBRQ-FPCDFSMTSA-N 273.376 3.289 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1F 30501 FOMSAFIEOXGYOB-LLVKDONJSA-N 259.280 3.232 0 50 CGAA CCc1c(C)sc(N)c1C(=O)NC1CCCCC1 374891 SPXMOCIDRHSDIB-UHFFFAOYSA-N 266.410 3.264 0 50 CGAA Cc1ccc(O)c(NC(=O)COc2ccc(C)c(C)c2)c1 470877 CLVNJCUWYGIWHX-UHFFFAOYSA-N 285.343 3.335 0 50 CGAA CC[C@@H](C)n1c(S)nnc1-c1ccccc1F 612104 ZTGIELNZIGAPQF-MRVPVSSYSA-N 251.330 3.344 0 50 CGAA CC[C@H](c1ccccc1)c1nnc(NC(=O)OC)s1 618427 MURMXWVSOVLTRN-SNVBAGLBSA-N 277.349 3.258 0 50 CGAA CCn1ncc(-c2cc(F)cc(F)c2OC)c1C 2356148388 UBROGWSHIKWVAI-UHFFFAOYSA-N 252.264 3.165 0 50 CGAA O[C@H](CNCc1ccccc1)C12CC3CC(CC(C3)C1)C2 3897338 HZJORPGYZRVQJZ-GSBYPIHSSA-N 285.431 3.354 0 50 CGAA Cc1occc1-c1nnc2n1N=C(c1ccccc1)CS2 4511883 GTHZQJGLYXYGFE-UHFFFAOYSA-N 296.355 3.205 0 50 CGAA Cc1cc(C(=O)Nc2cc(Cl)ccc2C)no1 7406666 WIIGJBMLAJLHNI-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA Cc1ccc(-c2c(C)nn3c(O)cc(C)nc23)cc1 100756869 MDMFCPHNMRXDRF-UHFFFAOYSA-N 253.305 3.027 0 50 CGAA Cc1cccc(CC(=O)OCC[C@H]2CCCO2)c1Cl 225411290 BBSIIJHBBKOZSY-CYBMUJFWSA-N 282.767 3.303 0 50 CGAA Cc1nc(C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)s1 67983432 YFUMCSGMLHRMMG-UHFFFAOYSA-N 273.317 3.001 0 50 CGAA Clc1ccc(-c2nccn2CCc2c[nH]cn2)s1 67841657 YLHJDQGNUYZIPA-UHFFFAOYSA-N 278.768 3.231 0 50 CGAA Cc1ccc2c(C)c(C(=O)N(C)Cc3ccn[nH]3)oc2c1 67695434 AYVXXKSUTDSPGH-UHFFFAOYSA-N 283.331 3.045 0 50 CGAA Cc1nn(C)c(C)c1CN(Cc1ccccc1)C1CC1 65528462 ZSBCTRODZDUSCE-UHFFFAOYSA-N 269.392 3.202 0 50 CGAA Cc1cccnc1CNC1CCN(c2ccccc2)CC1 154644057 XGMUBHYQHZKOAO-UHFFFAOYSA-N 281.403 3.149 0 50 CGAA CC(C)[C@@H](C)C(=O)N1CCCN(Cc2ccccc2)CC1 171959710 FTGDBPVQYHMTBK-MRXNPFEDSA-N 288.435 3.013 0 50 CGAA COCC(=O)Nc1ccccc1-c1cccc2cccnc12 32508995 KFMIBEOZKSDRTI-UHFFFAOYSA-N 292.338 3.487 0 50 CGAA Cc1ccc(OC[C@H](C)NC(=O)C2CCCC2)cc1C 72117587 HLDVTXIRFNXOEF-AWEZNQCLSA-N 275.392 3.377 0 50 CGAA CCc1cccc(C)c1NC(=O)c1c(C)noc1C 7653031 LHOMTLJCSSCPEL-UHFFFAOYSA-N 258.321 3.415 0 50 CGAA Cc1ccoc1CNC[C@H]1CCO[C@@H]1c1ccccc1 328629652 PBTFMSJLFHYENB-NVXWUHKLSA-N 271.360 3.455 0 50 CGAA CCc1noc(CCc2c[nH]c3ccc(C)cc23)n1 355567515 TVIWJMKUIVQIAD-UHFFFAOYSA-N 255.321 3.207 0 50 CGAA CCc1nccc(CN2CCCC[C@H]2c2ccccn2)n1 215586065 IWKKHYBQHJEYKO-INIZCTEOSA-N 282.391 3.161 0 50 CGAA CC(C)CCO[C@@H]1CCN(C(=O)[C@H]2C[C@H]2c2ccco2)C1 241144856 JTRNWGZWWLXNSO-KFWWJZLASA-N 291.391 3.047 0 50 CGAA C[C@H](SCc1ccc(OC(F)F)cc1)[C@@H](C)O 172953050 XBCSNRQVZZQBKR-BDAKNGLRSA-N 262.321 3.291 0 50 CGAA O=C(c1ccnc2ccccc12)N1CCCc2occc2C1 377510094 XDFIGKMWPMDXHV-UHFFFAOYSA-N 292.338 3.416 0 50 CGAA CCOc1cccc([C@@H]2NCCc3ccccc32)c1 83618878 QTXHUYVFQZUGFW-KRWDZBQOSA-N 253.345 3.320 0 50 CGAA CC1(C)CN(c2cccc(C(=O)O)n2)C[C@H]1c1ccccc1 426398071 PTDPHFNOCVNQAX-AWEZNQCLSA-N 296.370 3.410 0 50 CGAA Cc1ccc(Cl)c(C)c1NC(=O)N1CCC[C@@H]1CCO 95507376 YHUCDPGHGDLZFY-GFCCVEGCSA-N 296.798 3.336 0 50 CGAA COc1ccc(Cl)cc1-c1nc(C2CCC2)n[nH]1 96138240 PNHXPYFYYMBGTC-UHFFFAOYSA-N 263.728 3.401 0 50 CGAA CN(Cc1cnccn1)Cc1cc(C2CCCCC2)no1 244773971 PJRWIGWYNGMCHE-UHFFFAOYSA-N 286.379 3.144 0 50 CGAA COc1ccccc1C(=O)NCC1C(C)(C)C1(C)C 622575008 DVMIXPBUSXEIBI-UHFFFAOYSA-N 261.365 3.107 0 50 CGAA CSc1ncc(C(=O)O)c(-c2cc(C)cc(F)c2)n1 534637717 AKDLDIGGJCPDAL-UHFFFAOYSA-N 278.308 3.011 0 50 CGAA COC(=O)Cc1c(Cl)cc(Cl)cc1OC(F)F 263624174 OCBZSQDMMUFUGL-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA O=C1CCCN1c1ccc(Br)c(Cl)c1 74934314 HAYOWYDCYKXKDO-UHFFFAOYSA-N 274.545 3.229 0 50 CGAA in-vitro COc1cc(NC(=O)c2ccc(CSC)o2)ccc1O 952968818 OIMLJMQGCSKOEQ-UHFFFAOYSA-N 293.344 3.109 0 50 CGAA O=C(CN1CCCCCC1)Nc1ccc2scnc2c1 952992006 VJCBTLLTXKRIQB-UHFFFAOYSA-N 289.404 3.111 0 50 CGAA CCOc1ccc(CN(C)[C@@H](CC)c2cccnc2)cn1 952971805 VQQFBQUQAGHRCZ-INIZCTEOSA-N 285.391 3.458 0 50 CGAA CCOC(=O)c1cnc(CC)nc1Nc1ccc(C)cc1 1472640249 CSCDNDOAOWLXRD-UHFFFAOYSA-N 285.347 3.268 0 50 CGAA CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1 88131135 AGORGFNWYAUYSU-UHFFFAOYSA-N 285.269 3.169 0 50 CGAA in-vitro c1ccc2c(c1)-c1ccccc1C2N[C@H]1CCCNCC1 643522397 MNTZSUJCSWYGKB-AWEZNQCLSA-N 278.399 3.488 0 50 CGAA CCN(Cc1ccoc1)[C@@H](C(=O)O)c1ccc(F)cc1 652408273 SKTDTELAZQWSQF-CQSZACIVSA-N 277.295 3.067 0 50 CGAA CC(=O)N(C)[C@@H](c1ccncc1)c1ccc(Cl)cc1 674002651 PCPMLEKDLHTHBU-OAHLLOKOSA-N 274.751 3.303 0 50 CGAA C[C@]1(C(=O)N2CC=C(c3cccnc3)C2)C[C@H]2CC[C@H]1C2 1615550983 WCSTWWYJFCEIAF-OWQGQXMQSA-N 282.387 3.134 0 50 CGAA C[C@H]1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 220295 WNNUQIOCQMNFFA-DOTOQJQBSA-N 258.409 3.387 0 50 CGAA COC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 474241 KSGWZYYPPNPGII-KPKJPENVSA-N 295.338 3.434 0 50 CGAA Cc1sc(C)c(I)c1C 2556868 FYPOBSHIONYIKX-UHFFFAOYSA-N 252.120 3.278 0 50 CGAA in-vitro CC12CC3(C)CC(C)(C1)CC(C(=O)NC(C)(C)CO)(C2)C3 5093869 JAGWUGZZMQLRCV-UHFFFAOYSA-N 293.451 3.260 0 50 CGAA Cc1ccccc1-n1ncc([C@H](C)NC(=O)CC2CC2)c1C 12443324 FVATZAGWJOFSHT-ZDUSSCGKSA-N 297.402 3.466 0 50 CGAA CN(CC(=O)Nc1ccc(F)cc1)C1CCCCC1 13323119 WWLXAKRALLNSRY-UHFFFAOYSA-N 264.344 3.029 0 50 CGAA COc1ccccc1CCNCCc1ccccc1 13718381 IINRVUOFPZEXKB-UHFFFAOYSA-N 255.361 3.070 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 169682307 GZSPWMKNGRWRKI-VDERGJSUSA-N 297.329 3.084 0 50 CGAA C[C@@H]1CC(NC(=O)Cc2coc3ccccc23)C[C@@H](C)O1 552384885 COFIEKLWKLJQGT-VXGBXAGGSA-N 287.359 3.048 0 50 CGAA COC1CCC(Nc2ncnc3ccc(C)cc23)CC1 413418859 MHXAJSRHQILKTG-UHFFFAOYSA-N 271.364 3.308 0 50 CGAA Cc1cc(CC(=O)Nc2nc3ccccc3n2C(C)C)no1 618855104 BZTPHHAUDDAYIN-UHFFFAOYSA-N 298.346 3.095 0 50 CGAA C[C@@H](C(=O)Nc1nccnc1C1CC1)c1ccccc1F 906415601 AIHPPDAQCJUNDB-SNVBAGLBSA-N 285.322 3.235 0 50 CGAA C[C@@H]1C[C@@H](C(=O)NCc2nccnc2Cl)CC(C)(C)C1 819739134 XQXUFGWUJVRNSP-GHMZBOCLSA-N 295.814 3.209 0 50 CGAA CCc1cc(CN[C@H]2CCc3cccc(Cl)c3C2)n[nH]1 840722715 KGLAFIPXEJDOQE-ZDUSSCGKSA-N 289.810 3.273 0 50 CGAA CCn1ccnc1[C@H](C)N(C=O)Cc1ccc(C)c(C)c1 1875325598 QFTKHEDQKUHXNA-HNNXBMFYSA-N 285.391 3.239 0 50 CGAA Fc1ccc(-c2cn(CC[C@H]3CCCC3(F)F)nn2)nc1 887426662 OMKVDPTZYDWENH-SNVBAGLBSA-N 296.296 3.305 0 50 CGAA C[C@H](NCCCNc1ccccc1)[C@@H]1CC1(F)F 888098874 PVPGTQGWIVKLJY-AAEUAGOBSA-N 254.324 3.122 0 50 CGAA Cc1cc(NC(=O)[C@H]2CCc3ccccc32)cnc1C 893816791 ZWVIWHGVTBMXSW-INIZCTEOSA-N 266.344 3.367 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1 1775986287 OOOLRJXWNJGCQX-XPKDYRNWSA-N 295.386 3.396 0 50 CGAA N[C@H]1C[C@H](c2cccc(-c3c[nH]nc3C(F)(F)F)c2)C1 2325773079 QZTHABRFBKTNAI-XYPYZODXSA-N 281.281 3.300 0 50 CGAA CC[C@H](c1nc(Cc2ccc(F)cc2C)no1)N(C)C 952876352 NXNDALWNNKMQAQ-CYBMUJFWSA-N 277.343 3.121 0 50 CGAA CC(=O)c1ccc(NC(=O)c2ccc3snnc3c2)cc1 94980 RUTLKACRHUXNIN-UHFFFAOYSA-N 297.339 3.146 0 50 CGAA Cc1cc(NC(=O)Nc2cccc(Cl)c2)no1 137648 RXZBIUWYGZUPHO-UHFFFAOYSA-N 251.673 3.280 0 50 CGAA COc1ccc(-c2noc(-c3ccc(OC)cc3)n2)cc1 289958 RGQQGHHQWSHCKQ-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA Nc1[nH]nc(-c2ccc(Cl)cc2)c1Br 295509 HSKKJKGXKPPSEZ-UHFFFAOYSA-N 272.533 3.075 0 50 CGAA OC1(c2ccccc2)CCN(Cc2ccccc2)CC1 320034 FCLMXEAPEVBCKQ-UHFFFAOYSA-N 267.372 3.170 0 50 CGAA in-vivo Cc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 362425 WRAUKNKPMAZMSY-CYBMUJFWSA-N 255.317 3.401 0 50 CGAA Cc1cccc(NC(=O)CCCc2ccccc2)n1 363271 HYFFOCBCZYKGSM-UHFFFAOYSA-N 254.333 3.351 0 50 CGAA O=C(CCC(=O)c1ccccc1)N[C@H]1CCc2ccccc21 398502 DGWMEAVNZHJPFF-KRWDZBQOSA-N 293.366 3.453 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 402079 AUBWIOBFBFHVQX-WDEREUQCSA-N 293.750 3.254 0 50 CGAA CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccccc1)C2 427703 JKCCBJPERVOVSS-ZDUSSCGKSA-N 297.354 3.413 0 50 CGAA Cc1ccc(C)c(-c2nc(-c3ccccn3)no2)c1 514701 WRDYJMHALPJWDZ-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA CCOc1ccc(NC(=O)Nc2ccc(C)cn2)cc1 610846 VQWLVIOAPSPFBW-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA Fc1ccc(Oc2nc(Cl)nc(Cl)n2)cc1 2577577 AXBBKPROLZJRKM-UHFFFAOYSA-N 260.055 3.110 0 50 CGAA Cc1cccc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1 4943172 SFAYUKLURWMXTB-LBPRGKRZSA-N 279.343 3.362 0 50 CGAA COc1ccc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101708869 ZLNGXDSSZSWVEP-DSPQJCBJSA-N 273.376 3.250 0 50 CGAA Cc1oc2ncnc(NC(=O)c3ccccc3)c2c1C 225399813 NFCRRNQPFKTVSY-UHFFFAOYSA-N 267.288 3.092 0 50 CGAA O=C1c2ccccc2[C@]2(Br)[C@H]3C=C[C@@H](C3)[C@H]12 104292553 WNAFIWGKXFIPGF-ONVGCPIPSA-N 275.145 3.295 0 50 CGAA Fc1ccc(N2CCCN(C3CCSCC3)CC2)cc1 65385732 KTBDHBGKPRWKBW-UHFFFAOYSA-N 294.439 3.233 0 50 CGAA Cc1ccc(C(=O)NCC(=O)C(C)(C)C)c2ccccc12 67855694 RMUWXHXRUDKUKW-UHFFFAOYSA-N 283.371 3.493 0 50 CGAA c1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1 67630983 GDYRWQVVSBFDOZ-UHFFFAOYSA-N 272.311 3.458 0 50 CGAA O=C(Nc1cc(Cl)c(Cl)cc1F)C1CCOCC1 253431613 SPLVVJMAWUZHBU-UHFFFAOYSA-N 292.137 3.498 0 50 CGAA Cc1c([C@H]2CC(=O)Nc3n[nH]cc32)sc2ccccc12 65394039 QNKNDVZIDWVIMB-JTQLQIEISA-N 283.356 3.407 0 50 CGAA CCCC(=O)c1c(NC(C)(C)C)cc(C)oc1=O 22779841 RRYFUSXWXAFOPV-UHFFFAOYSA-N 251.326 3.141 0 50 CGAA O=C(c1cccc(-c2ccccc2O)c1)N1CCCC1 65340156 ZWWPWWNOGACCTG-UHFFFAOYSA-N 267.328 3.295 0 50 CGAA C[C@](O)(CN[C@H]1CC[C@H]1c1ccccc1)c1cccs1 252536992 KBNUGDOXVNCZBK-ZOBUZTSGSA-N 287.428 3.491 0 50 CGAA CC1(C)[C@@H](NCc2ncoc2-c2ccccc2)[C@@H]2CCO[C@@H]21 365488143 DIVFAMJJWTXIGC-JQFCIGGWSA-N 298.386 3.245 0 50 CGAA COCCC[C@@H]1CCCCN1Cc1cnn(C)c1C1CC1 77428768 XFSMSUSAIUKRLZ-INIZCTEOSA-N 291.439 3.079 0 50 CGAA O=C(CCCn1ccnc1)N1C[C@H]2CC[C@H]1c1ccccc12 606443485 JHKVFYSYXJQNAZ-PBHICJAKSA-N 295.386 3.124 0 50 CGAA CCc1nccc(-c2nccn2CCc2cccs2)n1 71419063 CDTQKEORWOMZEN-UHFFFAOYSA-N 284.388 3.207 0 50 CGAA C[C@@H]1C[C@H](Sc2nnc(-c3cccs3)n2C)CCO1 335058285 MNNRACUJRKEXQE-NXEZZACHSA-N 295.433 3.203 0 50 CGAA C[C@@H]1CN(C(=O)[C@H]2CC=CCC2)[C@H](c2ccccc2)CO1 173729014 UIFHZRRQZHQWCI-PVAVHDDUSA-N 285.387 3.331 0 50 CGAA Cc1nc([C@H](C)Nc2nc3c(s2)c(C)nn3C)cs1 95519871 VTCMPPVFFGYHJX-LURJTMIESA-N 293.421 3.276 0 50 CGAA CC(C)(C)CCC(=O)NCc1cnc2c(c1)CCC2 426397994 BUOKQAQNETVRDX-UHFFFAOYSA-N 260.381 3.013 0 50 CGAA CCCN(CCC)C(=O)[C@H](c1cccc(C)c1)N(C)C 95385349 GLHHJDGANIPFCI-INIZCTEOSA-N 276.424 3.246 0 50 CGAA CCC[C@H]1COCCN1C(=O)Nc1cccc(F)c1C 97785654 VTSUIGXJCUHGQW-LBPRGKRZSA-N 280.343 3.167 0 50 CGAA CC(C)Oc1cccc(-c2nc([C@H]3CCOC3)no2)c1 96150722 OFQUQBAMZFVYLQ-LBPRGKRZSA-N 274.320 3.028 0 50 CGAA CCN(CC)C[C@@H](O)C1(c2ccccc2)CCCC1 96028018 NJOMLQLCJRQIDN-MRXNPFEDSA-N 261.409 3.201 0 50 CGAA CCOc1c(Br)cncc1Br 330990 YLCLQBVICZDSLL-UHFFFAOYSA-N 280.947 3.005 0 50 CGAA Cc1nocc1[C@@H](C)NC[C@@H](c1ccco1)N1CCCC1 585134609 BVZVQLBBEINCOC-DOMZBBRYSA-N 289.379 3.064 0 50 CGAA Cc1ccc([C@@H](C)CCN2CCCN(C(C)C)CC2)o1 952860227 ISEPSOVTKAVIIL-HNNXBMFYSA-N 278.440 3.498 0 50 CGAA CC[C@H](c1nc(-c2ccc(F)c(F)c2)no1)N(C)C 276497176 WVVPBQRLWAIPSI-LLVKDONJSA-N 267.279 3.028 0 50 CGAA O=C(O[C@H]1CCN(CCF)C1)c1ccc2ccccc2c1 170617267 SXJMNJQVUDUZFB-INIZCTEOSA-N 287.334 3.040 0 50 CGAA Cc1cccc(CONC(=O)c2cc(C)c(F)c(C)c2)n1 585128869 PMPQHABPSPWMIL-UHFFFAOYSA-N 288.322 3.008 0 50 CGAA O=C1NC(=O)/C(=C\c2cccc(Cl)c2Cl)S1 1188875 WXFJSGIVYLSHAV-QPJJXVBHSA-N 274.128 3.317 0 50 CGAA CCCN(Cc1cc(O)nc(C)n1)Cc1ccccc1F 1529167868 RSEUBVKOYNYGRM-UHFFFAOYSA-N 289.354 3.042 0 50 CGAA Cc1ccc(-c2nnc(NC(=O)C3(C)CC3)s2)cc1 1529091036 NAKDDXPGQJUPGR-UHFFFAOYSA-N 273.361 3.252 0 50 CGAA Fc1ccccc1NC(=S)NCCc1ccccc1 13482355 HXRWKTPKJKOBAB-UHFFFAOYSA-N 274.364 3.355 0 50 CGAA Cc1cc(-c2ccc3sc(C)nc3c2)c(O)nn1 1875247415 VLRFBNXHYJIZML-UHFFFAOYSA-N 257.318 3.076 0 50 CGAA CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3 1799806 JWBZDJHUHBRAOA-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA biogenic O=C(O)c1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1 238000945 NLFHFCRYOLJNNQ-MRXNPFEDSA-N 295.338 3.015 0 50 CGAA C=CC(=O)N(CC(C)C)[C@H]1CCOc2ccccc21 1875382167 STTHEPDESVPRQM-AWEZNQCLSA-N 259.349 3.181 0 50 CGAA C[C@H](Cc1cccs1)NC[C@H](c1ccco1)N(C)C 675726264 NDMKPLNEEWJGHU-TZMCWYRMSA-N 278.421 3.165 0 50 CGAA COc1nc(C)ccc1-c1noc(-c2ccc(F)cc2)n1 498604 QPZFWXUWZLXIOB-UHFFFAOYSA-N 285.278 3.255 0 50 CGAA COc1cc(-c2cccc3cccnc23)c(=N)[nH]c1C 2100539678 TWSKNPAKIJFBPA-UHFFFAOYSA-N 265.316 3.026 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2ccccc2C)cc1 119542 JGGKKJKUZZOYIO-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA Cc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccco1 202053 LUCJZFZQUDCPQS-UHFFFAOYSA-N 280.327 3.168 0 50 CGAA CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 317108 FGURRCYDLTYTJQ-UHFFFAOYSA-N 263.300 3.255 0 50 CGAA C[C@H](Cc1ccccc1)OC(=O)c1ccccc1C(=O)O 409645 WKQOSERNPYFNDF-GFCCVEGCSA-N 284.311 3.173 0 50 CGAA COc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2C 432134 VGIUEAVXLPQMSX-UHFFFAOYSA-N 292.404 3.289 0 50 CGAA Cc1cc(C)cc(NC(=O)COc2ccccc2)c1 438842 UXMMAANLXQQMKV-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cn1nccc1CNC(=O)c1ccc(-c2ccccc2)cc1 1054609 YJEIVQYZKQVLQZ-UHFFFAOYSA-N 291.354 3.017 0 50 CGAA CC(=O)Nc1ccccc1OC(=O)Oc1ccccc1 1465212 QCODGPVWNURRHE-UHFFFAOYSA-N 271.272 3.223 0 50 CGAA O=C(O)c1ccc(COc2ccc(Br)cc2)o1 2505991 OPOBLZKJGHHTAA-UHFFFAOYSA-N 297.104 3.319 0 50 CGAA CC1CCN(C(=S)c2ccc(N(C)C)cc2)CC1 2857201 JFXJZFHPBYCODG-UHFFFAOYSA-N 262.422 3.160 0 50 CGAA CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 2874698 PAIFJKCANWUJMK-UHFFFAOYSA-N 287.340 3.390 0 50 CGAA CCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 4695744 DWOAREMOLHEHTR-UHFFFAOYSA-N 285.299 3.036 0 50 CGAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C)cc2)C1 4990199 GIBGRCULXLOSPB-QGZVFWFLSA-N 288.435 3.075 0 50 CGAA COc1cccc(NC(=O)NCc2ccc(C)cc2)c1 6728967 BCTZZIAKXZWHRR-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA CCC[C@@H](C)NC(=O)c1ccc(CN2CCCC2)cc1 10338442 INHIEMRZCFJTGY-CQSZACIVSA-N 274.408 3.201 0 50 CGAA CC[C@@H](C)Oc1cccc(C(=O)NCc2ccco2)c1 10473659 OIOUBGWJVMJCKH-GFCCVEGCSA-N 273.332 3.387 0 50 CGAA CC(C)c1ccccc1NC(=O)N(C)Cc1cc[nH]n1 351859780 DUCJCCGJGZFWEQ-UHFFFAOYSA-N 272.352 3.197 0 50 CGAA CCCn1ccc(CNC[C@@H](c2ccnn2C)C(C)C)c1 252488307 IOUQWHJAMIYLRD-MRXNPFEDSA-N 288.439 3.161 0 50 CGAA OCCn1c(-c2cccc3cccnc23)nc2ccccc21 65533810 BSTYTRKXTLFZRZ-UHFFFAOYSA-N 289.338 3.244 0 50 CGAA O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 5774677 QTTDNXQOBCOVFD-CABCVRRESA-N 297.310 3.138 0 50 CGAA CCc1nnc(CN2CCCc3c(F)c(F)cc(F)c32)o1 328598944 PIPHKNGKKVCVHE-UHFFFAOYSA-N 297.280 3.002 0 50 CGAA Fc1c(Br)cccc1OC(F)(F)F 35569518 XPOCYGYMYNLXCQ-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA CCc1cc(Br)cc(Br)c1N 36532882 YZYOBGJRULPHQC-UHFFFAOYSA-N 278.975 3.356 0 50 CGAA c1cc2c(cc1-c1nc([C@@H]3CCOC3)cs1)CCO2 336399552 HBZLDTZUMURELP-GFCCVEGCSA-N 273.357 3.249 0 50 CGAA CO[C@@H](C)c1cccc(-c2ccc(F)c(C(N)=O)c2)c1 426622916 JZTOQEDHWRKAFQ-JTQLQIEISA-N 273.307 3.299 0 50 CGAA COCC1(CNC(=O)c2cccc3ccccc23)CCC1 337192567 USPHVWUKFMUAHZ-UHFFFAOYSA-N 283.371 3.386 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@H]2[C@H]1N=NN2Cc1ccccc1 239433812 YNXCNLWTWNHLHB-MDOLAMBHSA-N 265.360 3.449 0 50 CGAA CCCn1nccc1NC(=O)N[C@@H](C)Cc1ccsc1 95517010 LAXVJVXGTDDRFJ-NSHDSACASA-N 292.408 3.107 0 50 CGAA CNc1ccnc(-c2c(F)cccc2OC(C)C)n1 97766816 STDPXXFKYPGBKJ-UHFFFAOYSA-N 261.300 3.112 0 50 CGAA O=C(Oc1csc(S)n1)c1ccc(Cl)cc1 825535298 KMHIDQJRTYIEIG-UHFFFAOYSA-N 271.750 3.304 0 50 CGAA C[C@@H](Nc1ncnc2[nH]ccc12)c1cc(F)ccc1N(C)C 1338478835 LUAFOYUCNLSEFH-SNVBAGLBSA-N 299.353 3.336 0 50 CGAA Clc1ccc(NCc2ccc(N3CCCC3)nc2)nc1 301458572 SZESRJNZWHLYNK-UHFFFAOYSA-N 288.782 3.342 0 50 CGAA COCc1ccc(Nc2ncncc2Br)cc1 303939661 ARVZVNFHDNSRQK-UHFFFAOYSA-N 294.152 3.129 0 50 CGAA C[C@@H](Oc1cccnc1)c1nc(CC2CCCC2)no1 585085721 FLFWAHBUYXOOQO-LLVKDONJSA-N 273.336 3.337 0 50 CGAA CCS[C@@H]1CCCCN(C(=O)Cc2cnccc2C)C1 585102501 RZTVNHHRCBVKNE-OAHLLOKOSA-N 292.448 3.067 0 50 CGAA CCC1(NC(=O)[C@@H]2CCCc3c(O)cccc32)CCC1 190574840 AHEYGLPHERXAPX-CQSZACIVSA-N 273.376 3.261 0 50 CGAA CCc1ccc(NC(=O)N[C@H]2CC23CCOCC3)cc1F 566721271 AXNKPMUMQZFSRJ-AWEZNQCLSA-N 292.354 3.079 0 50 CGAA CC(C)COC(=O)CNc1cccc2ccccc12 776269919 VGTZDCUXHGLUHD-UHFFFAOYSA-N 257.333 3.451 0 50 CGAA Cc1ccc(C(=O)N2CCCCCC2)c(F)c1F 1117907 OQJBQJKSTLVFOG-UHFFFAOYSA-N 253.292 3.289 0 50 CGAA CSc1ccccc1CN(C)Cc1cnn(C)c1C 216197782 DJVODYWBSJBAKA-UHFFFAOYSA-N 275.421 3.082 0 50 CGAA CCCc1nc(C(=O)Nc2onc(CC)c2C)cs1 1506403333 NWINWBBOJMAJFE-UHFFFAOYSA-N 279.365 3.207 0 50 CGAA Clc1ccc2c(c1)CN(CCCn1cccc1)CCO2 1529141997 WFHBNIKONRZHPR-UHFFFAOYSA-N 290.794 3.426 0 50 CGAA CCOC(=O)c1c[nH]nc1-c1ccc(Br)cc1 8700037 VSBVIVNPNDWZJQ-UHFFFAOYSA-N 295.136 3.016 0 50 CGAA in-vitro COc1ccc(-c2csc3[nH]c(=S)[nH]c(=O)c23)cc1 17992022 CXKQOOGKJQLDKG-UHFFFAOYSA-N 290.369 3.323 0 50 CGAA Cc1cc(C)cc(NC(=S)NC(=O)c2ccccc2)c1 456476 YAEFVXZQXWJXLF-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA in-vitro O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 4724917 YFVRICTZIFANOE-ZJUUUORDSA-N 299.729 3.309 0 50 CGAA COC(=O)c1cc(-c2cccs2)n(-c2ccccc2)n1 6658373 DZKUHRLEMFQDQY-UHFFFAOYSA-N 284.340 3.387 0 50 CGAA in-vitro Nc1ccc(-c2ccc(N3CCCC3)nc2)cc1F 952848081 BMAFTXVKCNQHSB-UHFFFAOYSA-N 257.312 3.070 0 50 CGAA Fc1ccccc1N1CCN(C[C@@H]2CC=CCC2)CC1 23281214 MNZNVDYPBCFPFZ-OAHLLOKOSA-N 274.383 3.304 0 50 CGAA CC(C)n1ccc(CN2CCC[C@@H]2c2cccnc2)n1 336823789 RGEKRLPOMGFFFG-MRXNPFEDSA-N 270.380 3.196 0 50 CGAA COCc1nnc(COc2cccc(C(C)(C)C)c2)o1 2325734113 NWUYSJNDXWHIBI-UHFFFAOYSA-N 276.336 3.093 0 50 CGAA C[C@H]1C[C@@H](c2ccsc2)CN1c1ccc(C(=O)O)cn1 2325765607 IZVPJIMPZJHVFQ-GXFFZTMASA-N 288.372 3.224 0 50 CGAA C[C@@H]1CCC[C@@H](n2cc(C(=O)c3ccc(F)cc3)nn2)C1 2325878431 OYUFXGIVQJREFM-BXUZGUMPSA-N 287.338 3.399 0 50 CGAA CCOC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 239763 IYEMTLQFPAALIQ-CYBMUJFWSA-N 281.783 3.115 0 50 CGAA CC(C)O[C@]1(c2ccccc2)OC(=O)c2ccccc21 272467 QVCGEYGJEZKWOU-QGZVFWFLSA-N 268.312 3.483 0 50 CGAA CC(=O)c1ccc(NC(=S)NCc2ccccc2)cc1 411160 AVAYDBBLORIHEH-UHFFFAOYSA-N 284.384 3.376 0 50 CGAA O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1 469033 ANRCRHLXUCJAKV-UHFFFAOYSA-N 267.737 3.141 0 50 CGAA Cc1nc2cc(C(=O)O)ccc2n1Cc1ccccc1 873975 VYSLIEFTLBFUIJ-UHFFFAOYSA-N 266.300 3.091 0 50 CGAA CN(c1ccccc1)[C@H]1SC(=O)N(c2ccccc2)C1=O 1318049 KBHPLQPQQTXZCZ-HNNXBMFYSA-N 298.367 3.349 0 50 CGAA Cc1ccccc1Cn1c(CCCO)nc2ccccc21 1748954 SMXMMDLEXXJWBO-UHFFFAOYSA-N 280.371 3.318 0 50 CGAA CCc1ccc(OCC(=O)NCCCc2ccccc2)cc1 2987706 GEPBWNYUWYAWNQ-UHFFFAOYSA-N 297.398 3.377 0 50 CGAA Cc1cccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1C 3024361 GBGCOQWBBHPHFQ-AWEZNQCLSA-N 296.370 3.119 0 50 CGAA CC(C)Oc1ccccc1OCCNCc1ccco1 3461516 KQTAGBSEXOIZRM-UHFFFAOYSA-N 275.348 3.235 0 50 CGAA O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 4365462 IEGGOVHQZJEQIJ-BRSBDYLESA-N 277.367 3.462 0 50 CGAA CCCc1nnc(SCC(=O)Nc2ccc(C)cc2)o1 4943106 OLEVSAQMTHVMFE-UHFFFAOYSA-N 291.376 3.061 0 50 CGAA O=C(NCCCc1ccccc1)c1c(F)cccc1F 6227641 HYTZWYKLYZMLIW-UHFFFAOYSA-N 275.298 3.327 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)cc1 6725491 GFTRGTXDDXDGNM-SNVBAGLBSA-N 291.782 3.127 0 50 CGAA C/C=C/CC(=O)N(Cc1ccc(F)cc1)C[C@H]1CCCO1 55199917 CTKWGWLIYPRXFB-WOMSROEHSA-N 291.366 3.300 0 50 CGAA CCOc1ccccc1NC(=O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101170839 ILPWRXLLJLZHSS-GVARAGBVSA-N 271.360 3.316 0 50 CGAA O=C(c1ccccc1)[C@H]1CC[C@@H](C(=O)c2ccccc2)C1=O 100475175 GKAMWXSVEFELHK-IYBDPMFKSA-N 292.334 3.348 0 50 CGAA Cc1cnn(C)c1-c1nc(C2(c3ccccc3)CCC2)no1 420489267 DRSQEYXFSKLTMV-UHFFFAOYSA-N 294.358 3.249 0 50 CGAA Cc1ccc2[nH]cc(CN(C)Cc3cnn(C)c3C)c2c1 67675405 WMCOBVHPDWUPHV-UHFFFAOYSA-N 282.391 3.150 0 50 CGAA CCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1 20191969 RIQLPHNAJLDPJX-UHFFFAOYSA-N 268.675 3.282 0 50 CGAA CC(C)n1cc(NC(=O)COc2cccc(Cl)c2)cn1 66412072 CAYRKRIMUGFQNC-UHFFFAOYSA-N 293.754 3.135 0 50 CGAA COC(=O)c1ccn(Cc2ccc(Cl)c(Cl)c2)n1 1432532 KTTPSFOGNXHOPN-UHFFFAOYSA-N 285.130 3.025 0 50 CGAA COc1cc2c(cc1OC)[C@@H]1[C@@H](C2)C[C@@H]2CCCCN21 215983637 UYFHCQBNTXCLDD-DCGLDWPTSA-N 273.376 3.175 0 50 CGAA CNCc1cccc(OC)c1OCc1ccc(C)cc1 6743660 OTSZBPBFIWEDPC-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA Nc1nc(NC2CCCC2)cc(-c2cccs2)n1 214082035 OCIAGAJYZBPGKO-UHFFFAOYSA-N 260.366 3.142 0 50 CGAA CC[C@@H]1CCC[C@H](CN2CCOC[C@H]2[C@@H]2CCCC2=O)C1 242191321 XEODZTCLBLILDT-QZWWFDLISA-N 293.451 3.273 0 50 CGAA CC(C)CCNC(=O)N1CCC(Cc2cccnc2)CC1 378412854 SCLSHZHVBBQXAG-UHFFFAOYSA-N 289.423 3.092 0 50 CGAA Cc1noc(C)c1CCC(=O)N1CC[C@H]1c1cccs1 216523891 ZIUBRRCFEAHSDX-ZDUSSCGKSA-N 290.388 3.259 0 50 CGAA C[C@H]1OCC[C@H]1NC(=O)c1cscc1-c1ccccc1 335955587 VQSRFQGQDNXALK-IAQYHMDHSA-N 287.384 3.322 0 50 CGAA C[C@H](c1ccccc1)c1nccn1-c1cncc(C(=O)O)c1 77358514 GOXQMYVPDMPSHN-GFCCVEGCSA-N 293.326 3.117 0 50 CGAA O=C(CCC(F)(F)F)N1CCC[C@H]1c1nccs1 221434384 NKZNUUXSIYPYRC-QMMMGPOBSA-N 278.299 3.149 0 50 CGAA CC(C)O[C@H](C)C(=O)NC1(c2cccc(Cl)c2)CC1 97480026 ZDJUIAZQQGQZCE-LLVKDONJSA-N 281.783 3.259 0 50 CGAA O[C@@H]1CCCN(c2ncc(-c3ccccc3)s2)CC1 292697321 AJOLJMVZEVQBCO-CYBMUJFWSA-N 274.389 3.161 0 50 CGAA CC(C)(C)c1nc2ccccn2c1-c1cncc(N)c1 426658249 BKUBTNWGVPATHF-UHFFFAOYSA-N 266.348 3.276 0 50 CGAA CCCc1nnc(N[C@@H](CC)c2cccc(C)n2)o1 95377785 HAKWBPUFCDYMFH-NSHDSACASA-N 260.341 3.289 0 50 CGAA Cc1ccnc(CN2C[C@](C)(c3ccccc3)CCC2=O)c1 91707180 NKBTVUAUTBPATD-LJQANCHMSA-N 294.398 3.470 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC[C@@H]3C)cc1 248032685 QUAVMNDMOXFZGW-SQWLQELKSA-N 293.432 3.194 0 50 CGAA Cc1cccc2oc(CNC(=O)[C@H]3CC=CCC3)nc12 534645438 YRUAADZZCBTXHL-LBPRGKRZSA-N 270.332 3.109 0 50 CGAA Cc1cc(CC(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)on1 584888348 QOZPDMOGENHLFQ-ZFWWWQNUSA-N 288.391 3.024 0 50 CGAA Cc1nccn1CCN[C@H](C)CCc1c[nH]c2ccccc12 584892166 DAUZCRIYIWBXNH-CQSZACIVSA-N 296.418 3.284 0 50 CGAA CC(C)Oc1cccc(CN(C)C(=O)c2ccc(N)cc2)c1 170593691 YPHOASYDBGOUBP-UHFFFAOYSA-N 298.386 3.328 0 50 CGAA COC[C@H](N[C@@H]1CCOC2(CCCC2)C1)c1ccccc1 562078195 VTCAKKNPZCSYSJ-SJORKVTESA-N 289.419 3.456 0 50 CGAA CC(C)(N)CNc1ccc(Br)cc1Cl 306385887 XMHLZAKWUOCRNG-UHFFFAOYSA-N 277.593 3.252 0 50 CGAA COc1ccc(CNCc2cccs2)c(OC)c1OC 5019303 XBSVGWOFFLWGAS-UHFFFAOYSA-N 293.388 3.064 0 50 CGAA CCOc1ccc(C(=O)N2CCCCC2)c(OCC)c1 14646745 RHNQKQRJCHCXSX-UHFFFAOYSA-N 277.364 3.110 0 50 CGAA CCN(CC)C(=O)[C@H]1CCCN(CC2CCCCC2)C1 16662850 ZMKYMXIBXXOKJB-INIZCTEOSA-N 280.456 3.147 0 50 CGAA CC(C)c1nnc(N2CCC3(CCCC3)C2)s1 154097620 DLDKVIQOEUIOON-UHFFFAOYSA-N 251.399 3.432 0 50 CGAA Cc1csc2ncnc(Nc3cnn(C)c3C(F)F)c12 665709163 JRPKKRMPTCGQCJ-UHFFFAOYSA-N 295.318 3.414 0 50 CGAA CCn1ccc(CN(C)C(=O)NCc2ccccc2C)c1 252494083 NKNXDAGUEAHAOO-UHFFFAOYSA-N 285.391 3.158 0 50 CGAA O[C@@H](CNc1ccc2c(c1)CCC2)CC1(O)CCCCC1 905302346 YOMONGTWSRMNOZ-QGZVFWFLSA-N 289.419 3.033 0 50 CGAA COCCCN=c1ccc([C@@H]2C[C@H]2c2ccccc2)c[nH]1 1875304244 DZAQWNHUAOBPIB-IRXDYDNUSA-N 282.387 3.223 0 50 CGAA CC1(C)C[C@H](c2nc(-c3cnc[nH]3)no2)c2ccccc2O1 896483294 WQTSRHNAIIBMPI-NSHDSACASA-N 296.330 3.153 0 50 CGAA CCCCc1nc(O)cc(-c2cccc(OC)c2)n1 1776004035 LNTROUMNKPYSQV-UHFFFAOYSA-N 258.321 3.200 0 50 CGAA Clc1ccc([C@H]2CN(Cc3ccccn3)CCO2)cc1 293162305 UXHYEMABCZVAMX-MRXNPFEDSA-N 288.778 3.309 0 50 CGAA CNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1 4127499 HTLAJBUDFMGFCL-UHFFFAOYSA-N 291.420 3.166 0 50 CGAA Cc1ccc(NC(=O)c2ccccc2N)cc1Cl 31322 MDFAUMKAHWBTOE-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA O=C(NC[C@H]1CCCO1)c1sc2ccccc2c1Cl 41368 WXPHQFQCOBBPIO-SECBINFHSA-N 295.791 3.464 0 50 CGAA O=C(COC(=O)c1cc2ccccc2o1)c1ccccc1 51370 WPGLXMDYJLUIJR-UHFFFAOYSA-N 280.279 3.473 0 50 CGAA OCc1nc2ccccc2n1Cc1ccc(Cl)cc1 184006 VUZVSFJBGRTRQC-UHFFFAOYSA-N 272.735 3.230 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccc(F)c1 258976 XBYCJWJRALVLPX-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 307744 AFMKTQHRDBNAKW-UHFFFAOYSA-N 275.373 3.129 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1 395198 CWMXXNVTXOAVIJ-UHFFFAOYSA-N 299.330 3.298 0 50 CGAA CNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 445749 HOGUZHXDBBZYOI-UHFFFAOYSA-N 292.338 3.270 0 50 CGAA O=C(NCc1ccco1)c1csc2ccccc12 461446 WOTPCQGOZYWKTA-UHFFFAOYSA-N 257.314 3.424 0 50 CGAA Cc1ccnc(NC(=S)NC(=O)c2ccc(C)cc2C)c1 566815 ALWCGDSJNCFPOT-UHFFFAOYSA-N 299.399 3.134 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccc(C)o2)cc1OC 6699721 BISUASVMBDHWCN-LLVKDONJSA-N 289.331 3.096 0 50 CGAA CC1=C(C)C[C@@H](C(=O)N2CCc3ccccc32)[C@H](C(=O)O)C1 6727096 SVDDKGYGEIVFJW-HUUCEWRRSA-N 299.370 3.023 0 50 CGAA Cc1ccccc1CC(=O)NC1C2CC3CC(C2)CC1C3 6742500 ZVSDAYDXOFJYOE-UHFFFAOYSA-N 283.415 3.478 0 50 CGAA Fc1ccc2c(C3CCN(c4cnccn4)CC3)c[nH]c2c1 110595703 ILGVDRYWLXYIGS-UHFFFAOYSA-N 296.349 3.481 0 50 CGAA Cc1ccnc(N[C@@H](C)[C@@H](O)c2ccc(F)cc2)c1 225505934 AOBZOJFXRCXITJ-XHDPSFHLSA-N 260.312 3.063 0 50 CGAA Cc1ccc(C)c(-c2c[nH]c([C@H]3CC(=O)N(C(C)C)C3)n2)c1 23399509 PTWWLCPRWFAUME-AWEZNQCLSA-N 297.402 3.418 0 50 CGAA Cc1ccc(-c2c[nH]c([C@H]3CC(=O)N(C(C)C)C3)n2)s1 23429484 KVDQPGRLLHLGBN-NSHDSACASA-N 289.404 3.171 0 50 CGAA CN(C)CC[C@@H](O)c1cc(Cl)sc1Cl 5659149 PQMZCGBHWBPQDB-SSDOTTSWSA-N 254.182 3.040 0 50 CGAA Cc1cc(Br)cc(NCc2cnn(C)c2)c1 230224800 RDJKLWZVOKPQBH-UHFFFAOYSA-N 280.169 3.103 0 50 CGAA C[C@@H](c1cccnc1)N(C)C(=O)NCCSC(C)(C)C 67088178 QOCWTDBDKBTVGI-LBPRGKRZSA-N 295.452 3.316 0 50 CGAA CCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 4085434 CEKVDQYKMKPHTG-UHFFFAOYSA-N 292.338 3.154 0 50 CGAA Brc1cccc(-c2ccnc3ccnn23)c1 32069491 ZGBAFHVNVLSOHV-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA CCCc1nc(NCC2=CCCCC2)c2cnn(C)c2n1 72473678 LWAGBVXOXIFBIK-UHFFFAOYSA-N 285.395 3.228 0 50 CGAA CC1(C2CC2)CCN(C(=O)CCc2cncs2)CC1 357361591 YBPUWLJCOJGHEB-UHFFFAOYSA-N 278.421 3.114 0 50 CGAA CC[C@@H]1CCN1Cc1nc(-c2ccc(C)c(OC)c2)no1 242324418 ZBDRWITUWJUFJP-CYBMUJFWSA-N 287.363 3.038 0 50 CGAA CCc1nc(CN[C@@H](Cc2ccccn2)C2CC2)cs1 156484325 NUUANESEHSTWQR-HNNXBMFYSA-N 287.432 3.211 0 50 CGAA O=C(N[C@@H](CCO)c1ccccc1)OCc1ccccc1 35786600 LHJCROXNTSGDSP-INIZCTEOSA-N 285.343 3.037 0 50 CGAA CCC[C@H](C(=O)N1CCCC[C@@H]1c1ncon1)C(C)C 158245528 VBARHCZKMLGRBB-QWHCGFSZSA-N 279.384 3.196 0 50 CGAA C[C@](O)(c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 71772221 AXIYGCZBYDVXRT-OALUTQOASA-N 281.399 3.416 0 50 CGAA C[C@H](NC(=O)c1scnc1C(C)(C)C)c1cccnc1 176435352 BYOIYIWKFFQHMP-JTQLQIEISA-N 289.404 3.327 0 50 CGAA Cc1cc(Oc2ccc(NC(=O)c3cc(C)on3)cc2)n[nH]1 162518707 NNAFUMOLZIFGDK-UHFFFAOYSA-N 298.302 3.059 0 50 CGAA c1ccc2sc(N3CCC[C@]4(CCOC4)C3)nc2c1 95363656 NRROUUNDDHAYJW-HNNXBMFYSA-N 274.389 3.303 0 50 CGAA CC[C@H](c1ncccc1C)n1cnc2c(C)cccc2c1=O 584896657 GTKJBZXXLUKRFY-OAHLLOKOSA-N 293.370 3.408 0 50 CGAA CNc1nc(CN(C)Cc2csc(C(C)C)n2)cs1 244701326 KEFDMIXLKSTBPD-UHFFFAOYSA-N 296.465 3.397 0 50 CGAA CCOc1ccc(C2=CCN(c3ncc(C)cn3)CC2)cc1 301941509 WWNHTKHAUQXUQF-UHFFFAOYSA-N 295.386 3.477 0 50 CGAA C[C@@H](NC[C@H]1CCCCO1)c1cccc(-n2ccnc2)c1 170088212 CNYLBGQCNMPGAD-RHSMWYFYSA-N 285.391 3.092 0 50 CGAA CCc1ccsc1C(=O)Nc1cc(C(=O)O)cs1 191382193 HUGAMTZOQSPSFK-UHFFFAOYSA-N 281.358 3.323 0 50 CGAA CC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 246463112 FTZBYDRQVPGGMJ-RHMLRGBNSA-N 269.344 3.120 0 50 CGAA CN(C)C(=O)c1cc(Cl)cc(C(F)(F)F)c1 122746888 RCHVODGVGWQVJG-UHFFFAOYSA-N 251.635 3.061 0 50 CGAA CSC[C@H](C)c1nc(-c2coc(C(C)(C)C)n2)no1 1616040709 VCBOQABATLOPMN-QMMMGPOBSA-N 281.381 3.489 0 50 CGAA CC1(NC(=O)N[C@@H]2CCCc3sccc32)CCC1 136591535 FNDUSNDOWZLLRG-LLVKDONJSA-N 264.394 3.367 0 50 CGAA CC[C@]12C[C@@H]1CN(C(=O)c1c[nH]nc1-c1cccc(F)c1)C2 1772818447 FJNUUKGDOMTMDX-SJKOYZFVSA-N 299.349 3.088 0 50 CGAA CC(C)(C)c1cc(NC(=O)COc2ccc(F)cc2)no1 12381585 QUOCMTPDBGXIKC-UHFFFAOYSA-N 292.310 3.129 0 50 CGAA C[C@H]1CCc2c(sc(-n3cccc3)c2C(=O)O)C1 12417857 HOHLTLBBIHJKQO-VIFPVBQESA-N 261.346 3.362 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1F 13648496 MHEILXKTPKZQFS-LLVKDONJSA-N 255.292 3.417 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)/C=C/c2ccc(F)cc2)C1 16225943 HFCYSRHVOJABET-CZXYNIEVSA-N 261.340 3.343 0 50 CGAA CCOC(=O)COc1ccc(OCc2ccccc2)cc1 150868 MYSLHCQKSBLMAR-UHFFFAOYSA-N 286.327 3.208 0 50 CGAA in-vitro C[C@@H]1C[C@H](C(=O)N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)CC(C)(C)C1 412836643 RJBWZRRXOVCQDJ-OLMNGRFOSA-N 293.451 3.068 0 50 CGAA CC[C@@H](C)c1ccc(-c2cn(C)nc2C(=O)O)cc1 534654444 FFUUDYUPBGSPAR-SNVBAGLBSA-N 258.321 3.299 0 50 CGAA COc1ccc2[nH]cc(-c3cnc4c(c3)CCN4C)c2c1 2100483400 QYUAVHJNAIADGT-UHFFFAOYSA-N 279.343 3.231 0 50 CGAA O=c1[nH]c(SCCc2ccccc2)nc2ccccc12 5126355 WSQDOMDSOBOPNI-UHFFFAOYSA-N 282.368 3.258 0 50 CGAA COc1ccccc1OC(=O)Oc1ccccc1OC 350 ORUJFMPWKPVXLZ-UHFFFAOYSA-N 274.272 3.282 0 50 CGAA in-man COC(=O)c1c(N)sc(Cc2ccccc2)c1C 103705 PTBWTJQJRHYZMJ-UHFFFAOYSA-N 261.346 3.016 0 50 CGAA O=C(COc1ccc(F)cc1)N1CC[C@@H](c2ccccc2)C1 203563 ANUKJHFVMGMZPB-OAHLLOKOSA-N 299.345 3.221 0 50 CGAA CCc1ccc(C(=O)CSc2nnc(C)s2)cc1 331792 CQVCPRLGFMJREW-UHFFFAOYSA-N 278.402 3.384 0 50 CGAA Cc1cc(C(=O)NCc2ccco2)c2cc(F)ccc2n1 347146 BFHFMINOCPTLHY-UHFFFAOYSA-N 284.290 3.205 0 50 CGAA O=C(Cc1ccc(Cl)cc1)NCCc1ccc(F)cc1 349992 RKHFCUTWBWEGTJ-UHFFFAOYSA-N 291.753 3.381 0 50 CGAA biogenic CC(=O)c1cccc(NC(=O)N[C@H](C)c2ccncc2)c1 610898 NCOIMYFYIPKHKJ-LLVKDONJSA-N 283.331 3.167 0 50 CGAA CCOc1ccc(C2=CC(=O)[C@@H](CCC(=O)O)CC2)cc1 1513666 KEOCLAGJBWIENK-CYBMUJFWSA-N 288.343 3.313 0 50 CGAA Cc1ccc(C)c(CN2C(=O)C(=O)c3ccccc32)c1 2841150 BYCOWZWAVCUMFR-UHFFFAOYSA-N 265.312 3.033 0 50 CGAA CC[C@@H](Oc1ccccc1F)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101983844 HBLZCXJUSGESIC-NZBPQXDJSA-N 291.366 3.288 0 50 CGAA CCc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1 8133207 RYMZFEXFBFOEHH-UHFFFAOYSA-N 292.766 3.171 0 50 CGAA CNC(=O)c1cccn1-c1c(Cl)cccc1Cl 342377513 QIDMFYFTIYKIJA-UHFFFAOYSA-N 269.131 3.144 0 50 CGAA Cc1nnc(C(=O)N(Cc2ccccc2Cl)C(C)C)o1 55254895 NHDVFIFPNGTITJ-UHFFFAOYSA-N 293.754 3.082 0 50 CGAA CCOC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1Cl 57541780 DRBYREBQTXOEPR-JTQLQIEISA-N 295.688 3.312 0 50 CGAA Cc1ccc(C[C@H]2CC(=O)N(C3CCCCC3)C2=O)cc1 100571914 OVCSQKBVQUSXFA-HNNXBMFYSA-N 285.387 3.245 0 50 CGAA COCCN(Cc1ccc(C)cc1)Cc1cccc(O)c1 55253438 RNVHZOYVEQXQLG-UHFFFAOYSA-N 285.387 3.349 0 50 CGAA CN(C)C(=O)c1cccc(OCCc2ccccc2)c1 20117259 GUWINEZYVJEEOX-UHFFFAOYSA-N 269.344 3.010 0 50 CGAA Cc1ccc2[nH]c([C@@H]3CCCN(C[C@H]4CCOC4)C3)nc2c1 110705848 GDFYCQMYZHBYKK-HUUCEWRRSA-N 299.418 3.087 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)CCc1ccc(O)cc1 67642970 ZRDIAHQRRWDDEF-OAHLLOKOSA-N 273.376 3.282 0 50 CGAA CN(C)CC1CCN(Cc2cc(-c3ccccc3)on2)CC1 348269218 GIKUSAONIDICJQ-UHFFFAOYSA-N 299.418 3.115 0 50 CGAA Cc1noc(-c2ccc(NC(=O)C(C)(C)C)cc2)n1 35476563 RLFZLPKVEPRPRG-UHFFFAOYSA-N 259.309 3.030 0 50 CGAA Cc1sc(-c2ccc(Cl)cc2)nc1CC(=O)O 111389 WWDOGPMSTOQZLQ-UHFFFAOYSA-N 267.737 3.399 0 50 CGAA C[C@@H](NC(=O)Nc1ccccc1Cl)[C@@H]1CCCO1 2772734 UWDQYNUUZAAZEX-SKDRFNHKSA-N 268.744 3.029 0 50 CGAA Cc1cc(C2CCC2)nc(N(C)Cc2ncccc2C)n1 71761083 MLDFKYKCYKXLJW-UHFFFAOYSA-N 282.391 3.392 0 50 CGAA Fc1cccc([C@@H]2CC[C@H](NCC3=CCCOC3)C2)c1 253427519 BZALKFHLWAVZTN-WBVHZDCISA-N 275.367 3.398 0 50 CGAA O=C(N[C@@H]1CC[C@H]2CCC[C@@H]2C1)c1cncnc1C1CC1 333206016 SGEKCAAWGXLREP-MRVWCRGKSA-N 285.391 3.053 0 50 CGAA O=C(NC[C@H]1CCCC1(F)F)c1ccc2ncccc2c1 334524683 CUIYQDFAAPJMOL-CYBMUJFWSA-N 290.313 3.400 0 50 CGAA COc1ccc2c(c1)[C@@H](NC(=O)C(C)C)CC(C)(C)O2 72437314 TWSJPQGOTHNNSZ-ZDUSSCGKSA-N 277.364 3.070 0 50 CGAA CCc1ncc(CN[C@@H]2CCCc3nc(C)sc32)o1 453391005 QFFISQXHOOXAPI-LLVKDONJSA-N 277.393 3.169 0 50 CGAA O=C(c1ocnc1C1CC1)N1CC[C@@H]1c1ccccc1F 377697717 OUAMVHRYSLXWFH-CYBMUJFWSA-N 286.306 3.278 0 50 CGAA C[C@H](N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)C(=O)O 263192207 YTWVCWRLXZLMJP-UFBFGSQYSA-N 287.281 3.219 0 50 CGAA CCCc1cc(C(=O)N2CC[C@H](Cc3ccccc3)C2)no1 82092659 AYSYLKDSUXCDRH-OAHLLOKOSA-N 298.386 3.332 0 50 CGAA CNc1nc(Nc2cc(C)ccc2O)nc2ccccc12 41146602 LVBATYLWDHIFHL-UHFFFAOYSA-N 280.331 3.429 0 50 CGAA Cc1ccc2cc(-c3nc([C@@H]4CCOC4)no3)n(C)c2c1 96165245 ZVWQFLBPGRSQSS-GFCCVEGCSA-N 283.331 3.041 0 50 CGAA O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CC[C@@H]1c1ccc(Cl)cc1 257365478 BFMBURDGXRZWGE-LXTVHRRPSA-N 291.778 3.181 0 50 CGAA FC(F)(F)c1nc(Br)c2n1CCCC2 259469178 NXCNRSZASQUUOD-UHFFFAOYSA-N 269.064 3.001 0 50 CGAA Cc1cccc2oc(CNC(=O)[C@@H]3CC=CCC3)nc12 534645428 YRUAADZZCBTXHL-GFCCVEGCSA-N 270.332 3.109 0 50 CGAA C[C@@H]1CO[C@@H](c2cccc(Cl)c2)CN1C(=O)C1CC1 187094851 MPTCLTIERUZWPA-QMTHXVAHSA-N 279.767 3.038 0 50 CGAA FCC1(CF)CC(NCCCNc2ccccc2)C1 657888701 VMLCDCHOKCIDOS-UHFFFAOYSA-N 268.351 3.166 0 50 CGAA Cn1c(CN2CC[C@H](C(F)(F)F)C2(C)C)cnc1Cl 585091339 OSDPRCUZNBHKAI-VIFPVBQESA-N 295.736 3.236 0 50 CGAA CCCCc1ccc(CN[C@H]2CC=CC[C@@H]2C(N)=O)s1 1616157756 RJFDQXBQOJOBTR-GJZGRUSLSA-N 292.448 3.000 0 50 CGAA C[C@H](CNc1cccc(CO)c1)CC1CCOCC1 225601609 CBZMGCHCTPIDBE-ZDUSSCGKSA-N 263.381 3.044 0 50 CGAA COCCOc1ccc(Cc2ccncc2Cl)cc1 1772806189 VKMVSTFILKGASL-UHFFFAOYSA-N 277.751 3.351 0 50 CGAA C[C@H]1Cc2cc(-n3ccnc3-c3cccnc3)ccc2O1 1772819320 IWGXBUDASXLYRT-LBPRGKRZSA-N 277.327 3.258 0 50 CGAA C[C@@]12C[C@H]1CN(C(=O)c1cc3ccccc3s1)C2 1772815679 XUPZDPIGRYJMCX-NHYWBVRUSA-N 257.358 3.383 0 50 CGAA O[C@H]1CCCN(C2CCC(c3ccccc3)CC2)C1 5092852 KDYFFBOYVUSBEM-JCYILVPMSA-N 259.393 3.170 0 50 CGAA CCOc1ccc(CNC(=O)CCc2ccccc2)cc1 13675917 BAKCFRNSBPWOQA-UHFFFAOYSA-N 283.371 3.334 0 50 CGAA Cc1cccc(NS(=O)(=O)Cc2ccc(F)cc2)c1 16579310 BJEMWZSHFKKDDK-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C 5197528 GOJLZJXVPMIJOW-UHFFFAOYSA-N 286.375 3.065 0 50 CGAA C[C@H]1CCCC[C@@H]1N/C=C1\C(=O)Nc2ccccc21 3877166 KJZCIYSXRZCUNT-WGWRQYOUSA-N 256.349 3.148 0 50 CGAA COc1ccccc1OCCCCN1CCCCC1 2494092 XDYRJQOQVWWVDO-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA COc1ccccc1CC(=O)N1c2ccccc2C[C@@H]1C 6698969 IDHKXAXSNUCGCK-ZDUSSCGKSA-N 281.355 3.216 0 50 CGAA Cn1ccc2cc(-c3nccn3C[C@H]3CCCO3)ccc21 1857722771 NKMXNANJLUMUEJ-OAHLLOKOSA-N 281.359 3.221 0 50 CGAA Cc1nc2cc(-c3ccc(N(C)C)nn3)ccc2s1 1243934176 KQYWJLPXVVQVOF-UHFFFAOYSA-N 270.361 3.128 0 50 CGAA Cc1cc(CN[C@@]23CC=C[C@@H](C2)OC3)c2ccccc2n1 1875292804 TXPIMJFNKIXJQT-YJBOKZPZSA-N 280.371 3.120 0 50 CGAA C=CC(=O)Nc1cccc2nc(C(F)F)sc12 1775997116 ADFBWTVUQNNYRZ-UHFFFAOYSA-N 254.261 3.358 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)c2ccc(Cl)cc2)C1 121346 AOPJBTCNYGCXKQ-QWRGUYRKSA-N 251.757 3.458 0 50 CGAA C[C@@]12c3ccccc3CCN1C(=O)O[C@]2(C)c1cccnc1 4709123 NGQWCTBAXUWMMB-ZWKOTPCHSA-N 294.354 3.221 0 50 CGAA C[C@@H](N=c1ncc2ccccc2[nH]1)c1ccc2c(c1)CCO2 2325775729 LAMWPUCPUSUQDJ-GFCCVEGCSA-N 291.354 3.160 0 50 CGAA O=C(Cc1c(F)cccc1F)Nc1noc2c1CCCC2 900780900 RVVMTBMQRRHNAK-UHFFFAOYSA-N 292.285 3.013 0 50 CGAA O=C(O)c1nc(-c2ccccc2)oc1C(F)(F)F 154256 PYCFLCQAJFEELT-UHFFFAOYSA-N 257.167 3.059 0 50 CGAA CC1CCC(NCCc2ccc3c(c2)OCO3)CC1 172106 XDLMPBGTVQKZTL-UHFFFAOYSA-N 261.365 3.126 0 50 CGAA Cc1nc(C)n(CC(=O)c2ccc(Cl)cc2Cl)n1 175036 VPKTVKSMTNWTIR-UHFFFAOYSA-N 284.146 3.085 0 50 CGAA COc1ccc(NC(=O)CCN(C)Cc2ccccc2)cc1 453923 DWIDPPSNAFYUTM-UHFFFAOYSA-N 298.386 3.156 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 2478576 YWZYPRBSYPITGG-IRXDYDNUSA-N 294.354 3.387 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(C(=O)c2ccccc2)cc1 3447321 OGRPCIBCHLANQK-ZDUSSCGKSA-N 281.355 3.446 0 50 CGAA O=[S@@](c1ccc2ccccc2c1)N1CCCCC1 6174176 DVJMMAKJRFZOML-GOSISDBHSA-N 259.374 3.348 0 50 CGAA Cc1cc(=O)n2nc(C)c(-c3cccc4ccccc34)c2[nH]1 6556538 YDFJYIVVYFHXCC-UHFFFAOYSA-N 289.338 3.460 0 50 CGAA Cc1cccc(OCC(=O)Nc2c(F)cccc2F)c1 9447531 RPUZLDBXCDJONQ-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA Cc1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c1 100564936 VIEVMJRONBXSCS-QWHCGFSZSA-N 275.735 3.017 0 50 CGAA FC(F)(F)c1cc2[nH]cnc2cc1Br 114702535 SSVCVDCKGHSFTM-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA CCN1CCC[C@@H](NC(C2CCC2)C2CCC2)C1 252494061 NKALHNAMXKCQNS-OAHLLOKOSA-N 250.430 3.029 0 50 CGAA CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1 2043 OJFSXZCBGQGRNV-MRXNPFEDSA-N 290.794 3.403 0 50 CGAA biogenic,fda CSc1nc(Cl)cc(Nc2ccc(O)cc2)n1 1402774 KFFAKWRRVWWSLL-UHFFFAOYSA-N 267.741 3.301 0 50 CGAA O=C1OCC(c2ccccc2)=C1Cc1ccccc1 31159528 KJGOARVXLMFYCA-UHFFFAOYSA-N 250.297 3.240 0 50 CGAA biogenic,in-vitro CCn1c(-c2ccccc2OC(F)F)n[nH]c1=S 2573493 SAIMGASHDYFKKT-UHFFFAOYSA-N 271.292 3.229 0 50 CGAA CCOC(=O)COc1ccc(Cl)cc1Br 4551591 ZDKRLCFOMIXWJL-UHFFFAOYSA-N 293.544 3.044 0 50 CGAA C[C@@H](NCCC1OCCO1)c1cc2cc(Cl)ccc2o1 126921123 FDJSGMYYFABTPR-SNVBAGLBSA-N 295.766 3.500 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cnc2ccccc2c1 314485039 MHHZEUVDXMNPQR-KBPBESRZSA-N 298.342 3.064 0 50 CGAA O=C(Nc1ccc(CCC(F)(F)F)cc1)c1ccncn1 489724289 AQMXWXMQPWLATQ-UHFFFAOYSA-N 295.264 3.224 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2cnc(O)c3ccccc23)o1 240333601 FEDUTRYLFLPHNH-LLVKDONJSA-N 296.326 3.333 0 50 CGAA C[C@@H](c1cccnc1)N1CCC[C@@H](c2noc(C3CC3)n2)C1 229913060 IGGWDIYMJQVBRP-SWLSCSKDSA-N 298.390 3.283 0 50 CGAA O=C1CCC(c2cccs2)=NN1CCc1ccccc1 614189003 IMXYEOCGSPXDMW-UHFFFAOYSA-N 284.384 3.317 0 50 CGAA COC(=O)[C@](C)(Cc1ccccc1)c1ccccc1 45072308 RYMFNQQLIGNYCD-QGZVFWFLSA-N 254.329 3.360 0 50 CGAA O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)cn1 41384485 VDQNGCSSANRFRH-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA Nc1cccc(C(=O)N(CCC(F)(F)F)CC2CC2)c1 178642209 IXGPTSZFYGXHLS-UHFFFAOYSA-N 286.297 3.073 0 50 CGAA CCCCn1ncnc1-c1cc(C(C)C)nn1CC 91894832 IMEOQYCPMWZAEA-UHFFFAOYSA-N 261.373 3.085 0 50 CGAA COc1cc(C)cc(OC)c1-c1cncc(C(C)(C)O)c1 426414678 RDZNPCAKWYEMSE-UHFFFAOYSA-N 287.359 3.302 0 50 CGAA FC(F)c1ccc(N2CCOCC2)cc1Br 230545789 XXNLMBVPYSCATB-UHFFFAOYSA-N 292.123 3.223 0 50 CGAA CN(CCn1ccc2ccccc21)Cc1nnc(C2CC2)o1 244899724 ZOYLWFLBKLAVRJ-UHFFFAOYSA-N 296.374 3.034 0 50 CGAA CCN(Cc1cn2cc(C)ccc2n1)C[C@H]1CCCCO1 244884302 YJLQKTJZMRRXQD-MRXNPFEDSA-N 287.407 3.034 0 50 CGAA Cc1cnc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)s1 295844460 IEHKYUKZMFRPHQ-SNAWJCMRSA-N 289.360 3.234 0 50 CGAA C[C@]1(C(=O)NC2(C3CCCCC3)CC2)CCCCO1 827654657 GJULPYYQEXALJO-OAHLLOKOSA-N 265.397 3.175 0 50 CGAA CCCc1nc(C)c(CN[C@@H](C)CCn2cccn2)s1 952974740 OWVNXWDGCBLSGR-LBPRGKRZSA-N 292.452 3.169 0 50 CGAA Clc1ccc(CSCCCNC2CCNCC2)cc1 952984536 XPAGGNDEARLZHM-UHFFFAOYSA-N 298.883 3.305 0 50 CGAA CC(C)n1ccc(NCc2cc(F)ccc2F)n1 280085994 RZEXDQPKLNQQJK-UHFFFAOYSA-N 251.280 3.354 0 50 CGAA Cc1ccc(CN[C@H](c2ccc(F)cc2)c2cnn(C)c2)o1 187519248 PMKHLKKRDFTEOB-QGZVFWFLSA-N 299.349 3.340 0 50 CGAA Cc1ncc(CC(=O)N2C[C@@H](c3ccccc3C)C[C@@H]2C)o1 639809358 SCYGLGLUWSXUSM-ZFWWWQNUSA-N 298.386 3.239 0 50 CGAA Cn1ccnc1-c1noc(C2(c3ccc(F)cc3)CCC2)n1 762114524 NYLRDIXUHDUCOI-UHFFFAOYSA-N 298.321 3.079 0 50 CGAA O[C@]12CCCC[C@H]1CN(Cc1c(F)cccc1F)CC2 97698657 IISMAWFRJNGMFX-LRDDRELGSA-N 281.346 3.092 0 50 CGAA O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1 267414 JPVNZNPTXPQPDF-UHFFFAOYSA-N 269.300 3.157 0 50 CGAA CN(C)Cc1cnc(/C=C/c2ncc(Cl)s2)s1 905084003 KBECTVXAOAHHCU-ONEGZZNKSA-N 285.825 3.485 0 50 CGAA CC(C)n1ncnc1-c1cc(F)cc2cccnc12 1506419025 XLNSMNZWZKFENF-UHFFFAOYSA-N 256.284 3.213 0 50 CGAA Cc1noc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1 1054435 UVYLHRRSINMFOR-UHFFFAOYSA-N 298.386 3.386 0 50 CGAA O=C(Cc1cccs1)N[C@H]1CCCc2ccccc21 414160 BZQFOWXNJGNBGG-HNNXBMFYSA-N 271.385 3.484 0 50 CGAA CCCCOc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 2880766 LMEBZZRVPORMEL-KBPBESRZSA-N 291.391 3.115 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccc(F)cc2F)c1 4841104 ZMIJKAUTTJAUCQ-UHFFFAOYSA-N 291.253 3.142 0 50 CGAA CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1531846 NLDDIKRKFXEWBK-AWEZNQCLSA-N 294.391 3.234 0 50 CGAA in-man,metabolite O=C(Cc1cccs1)Nc1ccc2c(c1)CCC2 3613389 IZQDDVOACNMMTF-UHFFFAOYSA-N 257.358 3.418 0 50 CGAA Cc1cc(CN(C)C(=O)[C@@H]2CCc3ccccc32)ccn1 1857686780 HGRGAXWFGYZNHP-QGZVFWFLSA-N 280.371 3.078 0 50 CGAA COC1([C@@H](C)NC(=O)c2ccc(C)nc2C(C)C)CCC1 416032731 WIYLEUOHCHBVFK-CYBMUJFWSA-N 290.407 3.201 0 50 CGAA Cc1cc(N2CC[C@@H](O)[C@H](C)C2)c2ccc(F)c(F)c2n1 252571340 XVOODFNSDPXNSC-YMTOWFKASA-N 292.329 3.029 0 50 CGAA O=C(O)[C@@H]1CCCCN1Cc1ccc(C2CCC2)cc1 263421184 OYFQGVWKTUYMLV-INIZCTEOSA-N 273.376 3.393 0 50 CGAA CN(C)C1(CNCc2cccc(O)c2Cl)CCCCC1 328291662 BVLLTUPMIXSOLG-UHFFFAOYSA-N 296.842 3.400 0 50 CGAA Cc1nccn1[C@@H](C)CC(=O)N1CCCc2ccccc2C1 2100545205 JPRZWGIQTWOQJI-AWEZNQCLSA-N 297.402 3.118 0 50 CGAA CCc1ccccc1NC(=O)COc1ccccc1 123938 RNUJXTZQGFGBJG-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA CC1(C)C[C@@](CC(=O)O)(Cc2ccccc2)CCO1 244199 ZBRNTPQVFDZHCI-MRXNPFEDSA-N 262.349 3.279 0 50 CGAA biogenic Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)c(C)c1C 310437 JNTUAFVOAGAQTJ-LBPRGKRZSA-N 281.421 3.175 0 50 CGAA C[C@@H](NC(=O)c1csc2ccccc12)[C@H]1CCCO1 1055062 VFJZHAMAJONNBG-ZWNOBZJWSA-N 275.373 3.199 0 50 CGAA COc1ccc(-c2cnc(N)s2)cc1Br 2576037 KTJSFYVQBBUNDF-UHFFFAOYSA-N 285.166 3.163 0 50 CGAA CCOC(=O)c1sc(-c2ccc(C)cc2)cc1N 4206544 AGQZOTASEBVECH-UHFFFAOYSA-N 261.346 3.482 0 50 CGAA CC(=O)NCCOc1cc(C)c(Cl)cc1C(C)C 4717781 ULFYPRPOCVMQPB-UHFFFAOYSA-N 269.772 3.287 0 50 CGAA CCn1ccc(CN[C@H]2CCCc3ccc(C)cc32)n1 414214006 VIHKBBVIPLYCAR-KRWDZBQOSA-N 269.392 3.379 0 50 CGAA CC(C)[C@H](c1ccccc1)N1C(=O)[C@H]2CCCCN2C1=O 225555073 AWDTZASMVVPIDP-HUUCEWRRSA-N 286.375 3.200 0 50 CGAA CN(c1ncnc2c1cnn2C)[C@@H]1CCC[C@H]1C(C)(C)C 419010944 ZEDOTDRUCVGOKJ-CHWSQXEVSA-N 287.411 3.014 0 50 CGAA COc1ccc(CNC(=O)Cc2cc(C)ccc2C)cc1 20111868 RRWNOMXHDJIPGS-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA Cc1ccc(C(=O)Nc2ccccc2-c2nc(C)no2)cn1 22464414 NEQSPQWSJUBZSK-UHFFFAOYSA-N 294.314 3.001 0 50 CGAA COC(=O)c1ccc(-c2cccc3[nH]ccc23)nc1 67878230 FRTDHAYIYHZCHB-UHFFFAOYSA-N 252.273 3.017 0 50 CGAA O=C(Nc1c[nH]c2ccccc12)[C@@H]1COc2ccccc2C1 20993696 FSQNRRIOPQPVAT-ZDUSSCGKSA-N 292.338 3.358 0 50 CGAA C=CC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1 142505521 YXIDCPPTFFFJNZ-UHFFFAOYSA-N 263.646 3.161 0 50 CGAA CCOC(=O)CSCc1cnc2ccccc2c1 280947622 ITTQVYJSEVJHMH-UHFFFAOYSA-N 261.346 3.031 0 50 CGAA Cc1cccc(/C=C/C(=O)N2CCC3(CCC3)C2)c1 158841611 MQHBFKIWLXLESO-VOTSOKGWSA-N 255.361 3.411 0 50 CGAA CCCCOC(=O)N1CCCC[C@@H]1CCn1ccnc1 72156865 ACJYSDYYLIFDEL-CQSZACIVSA-N 279.384 3.064 0 50 CGAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccnc2)c(C)n1 335835363 FPDMFUSENYRHNH-MRXNPFEDSA-N 296.374 3.462 0 50 CGAA CC(=O)c1ccc(NC(=O)NCCSC(C)C)cc1 95528069 SQXRYEZVJNBFOE-UHFFFAOYSA-N 280.393 3.152 0 50 CGAA CCc1nc(CN(C)[C@@H](C)Cc2cc(C)ccn2)c(C)[nH]1 97694685 RQYIKZBFMWXZCL-ZDUSSCGKSA-N 286.423 3.047 0 50 CGAA CN(CCC[C@H]1CCCO1)C(=O)Nc1ccc(Cl)nc1 96140588 WFWLLNTURLGECE-LBPRGKRZSA-N 297.786 3.158 0 50 CGAA Cc1cccc([C@@H](Nc2nccc(C)n2)C2CC2)n1 95354282 RMHUSAWKVATJCC-AWEZNQCLSA-N 254.337 3.052 0 50 CGAA Cc1nc(N)cc(NCCCSC2CCCCC2)n1 91713073 GWZGUUIGWLESES-UHFFFAOYSA-N 280.441 3.235 0 50 CGAA Clc1ccsc1CN1CCCC[C@H]1c1nnc[nH]1 296521570 AKIILUSCMRUNLR-JTQLQIEISA-N 282.800 3.247 0 50 CGAA CC(C)[C@@H](O)CSc1nnc2sc3ccccc3n12 298483252 UREGJROGODTPLJ-JTQLQIEISA-N 293.417 3.053 0 50 CGAA CCc1ccc(C(=O)N[C@H](c2nccn2C)C(C)C)s1 534667890 YZNCNTKULKOUBT-ZDUSSCGKSA-N 291.420 3.171 0 50 CGAA C[C@H](CCn1cccn1)N1CCC(Cc2cccnc2)CC1 670454623 LFQPYTCZZPTSFN-MRXNPFEDSA-N 298.434 3.011 0 50 CGAA C[C@H](c1cccnc1)N(C)Cc1ccnn1-c1ccccc1 952965722 ADTFRQIORRQDBS-OAHLLOKOSA-N 292.386 3.460 0 50 CGAA C[C@@H]1CCCCN(C(=O)Nc2cnc(C3CC3)nc2)C1 187012766 IXLJDBSHUBSWSX-LLVKDONJSA-N 274.368 3.008 0 50 CGAA CCO[C@@H]1C[C@@H](NCc2cccn2C)C12CCCCC2 170015903 KTDGNRSRFIPEHW-HZPDHXFCSA-N 276.424 3.243 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@]12CCCC[C@@H]1C2 693233455 QVGMUELXTWZRIM-NOZJJQNGSA-N 250.729 3.254 0 50 CGAA Cc1c(N2CC[C@@H](CO)C2)nc2ccc(F)cc2c1Cl 1615551001 NLQAVAHTVULBAO-SNVBAGLBSA-N 294.757 3.154 0 50 CGAA Cc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1C 581908 WPWYPIZAKVWKBZ-UHFFFAOYSA-N 289.400 3.270 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(F)cn1 1875244674 PLUSFXASJNCOMP-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA Brc1cncc(OCc2ccccc2)c1 16678130 YSHKYZAWTWKQKK-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro Cc1ccc(-c2nc(-c3ccccn3)no2)cc1C 462084 TWKTUZWNPPVMHJ-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA C[C@H]1CN(C(=S)Nc2ccc(Cl)cc2)C[C@H](C)O1 469117 NXAKZBFAGBEIJO-UWVGGRQHSA-N 284.812 3.146 0 50 CGAA CCc1ccccc1NC(=O)CN(C)C1CCCCC1 13323259 DCBGBMDESDNQPJ-UHFFFAOYSA-N 274.408 3.452 0 50 CGAA Cc1ccc(Cn2nnc(-c3ccccc3C)n2)cc1 2869495 FQOCUHONSPHDDT-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)Nc2nnc(C)s2)cc1 2879970 LZCLZAMTFBFWMB-VIFPVBQESA-N 293.417 3.274 0 50 CGAA COc1ccccc1OCCCNCCC(C)C 96026765 KURCCXZTFCVPCW-UHFFFAOYSA-N 251.370 3.100 0 50 CGAA CCN(C(=O)c1ccc(OC)cc1)c1ccccc1OC 4539165 HYSBVVJILSUGLD-UHFFFAOYSA-N 285.343 3.371 0 50 CGAA Cc1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)cc1 1857733820 AEDRTFJLCUBZNE-CABCVRRESA-N 256.349 3.335 0 50 CGAA CO[C@H]1CCN(c2ncnc3c(C)cccc23)CC1(C)C 450755170 KDTMBMMEMKETTL-AWEZNQCLSA-N 285.391 3.190 0 50 CGAA Cc1cccc([C@@H]2CCCN2C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)n1 363761630 DMJJBKSBAQSVGT-OTRWWLKZSA-N 299.418 3.425 0 50 CGAA CCC1(C(=O)Nc2nc3cc4c(cc3s2)OCO4)CC1 1875335429 ISUWDVXBSAFBQA-UHFFFAOYSA-N 290.344 3.154 0 50 CGAA CCN1CCC[C@@H](Nc2ccc3ccccc3n2)C1 40503236 VBDYYMSVIFJGDQ-CQSZACIVSA-N 255.365 3.131 0 50 CGAA Fc1ccc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 299872743 BNMDLRMBFNRKCE-ZQIUZPCESA-N 274.383 3.136 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1ccc(C)cn1 235451 ZLHYHCZUCMTDFU-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA CC1CCN(C(=O)COc2ccc(C(C)C)cc2)CC1 304018 RDFCARPVULLLNF-UHFFFAOYSA-N 275.392 3.447 0 50 CGAA CC(C)(C)Cc1nnc(NC(=O)Cc2cccs2)s1 380309 BSDYREHAADAWBZ-UHFFFAOYSA-N 295.433 3.369 0 50 CGAA COc1ccccc1Nc1nc(C)c(C(C)=O)s1 432232 ILAOKCPSWAMUFU-UHFFFAOYSA-N 262.334 3.406 0 50 CGAA COC(=O)c1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 432451 PIBDUHIDNRIDMW-HNNXBMFYSA-N 298.367 3.170 0 50 CGAA CC[C@@H](C)NCCOc1cccc(Br)c1 2822080 LPOKOQPUMRQAIR-SNVBAGLBSA-N 272.186 3.216 0 50 CGAA Cc1cc(Br)ccc1OCCN1CCCC1 4845204 LXGKOSCPGZHCMR-UHFFFAOYSA-N 284.197 3.232 0 50 CGAA CS(=O)(=O)N(Cc1ccccc1)c1cccc(Cl)c1 4856539 OCZCLRHMWMCGKZ-UHFFFAOYSA-N 295.791 3.306 0 50 CGAA Cc1cc(C)cc(OCC(=O)NCc2ccccc2C)c1 7974974 FZNVNSIXBJJITE-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA CCCN(CCO)C/C(Br)=C/c1ccccc1 55292054 ZJDNUQBNBHQNPO-KAMYIIQDSA-N 298.224 3.127 0 50 CGAA O=C(Nc1ccncc1)N1CCC[C@H]1c1ccco1 116406027 OICPWLQQEJONDP-LBPRGKRZSA-N 257.293 3.044 0 50 CGAA CC(C)(C)NC1=CC(=O)OC12CCCCCCC2 25626970 OHJSSBKGSMPLIE-UHFFFAOYSA-N 251.370 3.298 0 50 CGAA O=[S@@]12=Nc3ccc(Br)cc3[C@@H]1CCC2 1503351714 DGANCLCSTCSDSM-IINYFYTJSA-N 272.167 3.397 0 50 CGAA COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC 39299 BXLAVJWSFYZDPF-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro C[C@@H]1Cc2ccccc2N(C(=O)[C@H]2C[C@H]2c2cccnc2)C1 252497850 DFRWTRQRADPIRF-COXVUDFISA-N 292.382 3.411 0 50 CGAA O=C(c1coc2ccccc12)N1CCC(c2ncc[nH]2)CC1 72426255 WDQRIEQDZVCUJI-UHFFFAOYSA-N 295.342 3.176 0 50 CGAA Cc1ccc2oc(C(=O)N[C@@]3(C)CC=CCC3)cc2n1 332221936 MCCMCQNEXMTXFM-INIZCTEOSA-N 270.332 3.365 0 50 CGAA CCC(CC)(CN[C@H]1CCc2ccccc2C1)C(=O)O 263074941 QGLQLHNSORLXOR-HNNXBMFYSA-N 275.392 3.025 0 50 CGAA Cc1nccn1CCN(C)Cc1cccc(OC(C)C)c1 215954991 FESWFXTUCLSMBV-UHFFFAOYSA-N 287.407 3.111 0 50 CGAA CCn1ccc2c(CN3C[C@H]4CC[C@@H]3CN(C)C4)cccc21 216178164 BJNKUVJUITWNBE-DOTOQJQBSA-N 297.446 3.187 0 50 CGAA O=C(Nc1cccc2c1CCC2)N1CC(c2cccnc2)C1 95525975 YPMRSEXTQDQBKI-UHFFFAOYSA-N 293.370 3.202 0 50 CGAA Cc1c(C(=O)NC[C@@H]2CCC[C@@H](C)O2)oc2ccccc12 618570343 SXLNLARDGVQWDD-YPMHNXCESA-N 287.359 3.429 0 50 CGAA COCCn1cncc1CN1CCC[C@H]1c1ccccc1C 244626564 FNWMGBWXBQSTMT-SFHVURJKSA-N 299.418 3.175 0 50 CGAA Cc1ccc([C@H]2CCCN2C(=O)CC[C@H]2CCOC2)o1 267570569 NOWNLPQNLPKPAY-UONOGXRCSA-N 277.364 3.068 0 50 CGAA COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](CCCCO)N2 601008710 ZUDQAMIEJMOPIY-FRFSOERESA-N 291.391 3.120 0 50 CGAA CC(C)C(=O)[C@H]1[C@@H](C(C)C)CCN1C(=O)OC(C)(C)C 261361160 VEFRSVPBQSYPFT-CHWSQXEVSA-N 283.412 3.493 0 50 CGAA CCc1nc(C)c(C(=O)N[C@@H](CC)c2cccc(C)n2)o1 299769485 NSBPNYJLJPXEDX-LBPRGKRZSA-N 287.363 3.130 0 50 CGAA COC[C@@H]1CCCN1C(=O)Nc1cccc2cc(C)oc12 299785523 TYQHZOXZSHKOQM-ZDUSSCGKSA-N 288.347 3.384 0 50 CGAA CC(C)CCCCN1CCC[C@H](c2nnc3n2CCC3)C1 585136144 SSALGAPGWWHTDL-HNNXBMFYSA-N 290.455 3.230 0 50 CGAA Fc1ccccc1N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 584650724 XIMGNGTWLQADFN-GRDNDAEWSA-N 274.383 3.136 0 50 CGAA CSC(C)(C)C[C@@H](C)NCCn1cnc(C)c1C 824870975 FHDLMESWUCIFFU-LLVKDONJSA-N 269.458 3.010 0 50 CGAA COc1ccc(Cn2nc(C)nc2[C@@H]2CC23CCC3)cc1 670452082 XCPUHDQLBBKXOX-HNNXBMFYSA-N 283.375 3.301 0 50 CGAA CC(C)(C)OC(=O)N[C@](C)(CC(=O)O)C1CCCCC1 686791147 OYFKFCDDQAKHAK-OAHLLOKOSA-N 285.384 3.325 0 50 CGAA CC(C)(C)c1nc2c(Br)ncc(C=O)c2o1 66054402 TYSYQBDXMCLVLO-UHFFFAOYSA-N 283.125 3.095 0 50 CGAA in-vitro CN(CC[C@H]1CCc2ccccc21)[C@@H]1CCCC[C@H]1O 1473695991 AYANDYXJQIJDTM-KBAYOESNSA-N 273.420 3.342 0 50 CGAA Cc1[nH]nc2c1CCCN2CCO[C@@H]1CCCC[C@@H]1C 1473867218 JNDYETNBGTTWHK-SWLSCSKDSA-N 277.412 3.066 0 50 CGAA CC[C@H](Cc1ccccc1)c1nc(-c2nccn2C)no1 546443489 KTAKQCZEAGKDSI-CYBMUJFWSA-N 282.347 3.206 0 50 CGAA CO[C@@H]1CCC[C@H]1Sc1nnc(-c2ccoc2C)o1 273066940 CPAFUUVVCMPNAZ-GHMZBOCLSA-N 280.349 3.298 0 50 CGAA CCn1nc(CN2CCC(C)(OC)CC2)c2ccccc21 274471953 KEWBAMJDZQRJDI-UHFFFAOYSA-N 287.407 3.057 0 50 CGAA CC[C@@H](CC(F)F)CN1CCCN(c2ccncc2)CC1 639684772 YMNANJJPDQSMLJ-AWEZNQCLSA-N 297.393 3.275 0 50 CGAA CC[C@@H](C)CCNCc1ccc(-n2cncn2)c(C)c1 657586879 NSKUPAKSMBSWGB-CYBMUJFWSA-N 272.396 3.102 0 50 CGAA Cc1ncsc1CN[C@H]1CCC[C@H]1Cc1ccccn1 585093629 PJXNLNYCZUQSAL-ZFWWWQNUSA-N 287.432 3.348 0 50 CGAA O=C(c1csc2ccccc12)N1CCC[C@@H]1C1(O)CC1 1772811474 UMYZIABGIOUZTB-CQSZACIVSA-N 287.384 3.031 0 50 CGAA COCc1nc2ccccc2n1C[C@H]1CC1(Cl)Cl 572628 LRYNZFAMXVJSIH-SECBINFHSA-N 285.174 3.377 0 50 CGAA COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1 533423 SDWLAGHWNNOGKY-UHFFFAOYSA-N 298.327 3.121 0 50 CGAA COc1cc(-c2[nH]c(-c3ccccc3)c(C)[n+]2[O-])ccc1O 389957 WBPMCTRHWNPMQV-UHFFFAOYSA-N 296.326 3.005 0 50 CGAA O=C1OCC[C@@H]1Sc1nc(-c2ccc(F)cc2)cs1 2199920 YYOLPCOSMFKHEX-NSHDSACASA-N 295.360 3.357 0 50 CGAA COc1ccc(F)cc1Cc1n[nH]c(C)c1Cl 1772816488 ODZQRTLYMDAQMN-UHFFFAOYSA-N 254.692 3.110 0 50 CGAA COc1ccc(NC(=O)C2CCCC2)cc1Cl 5051366 DMQJSTYXNSHKMN-UHFFFAOYSA-N 253.729 3.477 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN[C@H](C)c2ccccc2)c1 5578633 ZGBITCLDOGNTLC-SJLPKXTDSA-N 299.414 3.394 0 50 CGAA COc1ccc([C@H]2C[C@H](c3ccco3)n3ncnc3N2)cc1 13131728 DXZRTRXSCVWZSL-ZIAGYGMSSA-N 296.330 3.026 0 50 CGAA aggregator C[C@H]1[C@H](C)c2ccccc2N1S(=O)(=O)c1ccccc1 17003645 AVYMMPQENKSLPD-STQMWFEESA-N 287.384 3.388 0 50 CGAA FC1(F)CCN(c2cccc(C(F)(F)F)n2)CC1 169725726 IJWYMUUFABAWKS-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA COc1ccc(/C=C2\C(=O)Nc3ccccc32)c(OC)c1 509493 PSRHWNITWXEJJW-ZROIWOOFSA-N 281.311 3.197 0 50 CGAA COc1ccc(OC)c(-c2ccc(C(=O)O)cc2)c1 33428007 OVMKKAINZYHHDR-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro CN(C)c1nc2sc(-c3nc(C4CC4)no3)cc2s1 264571424 CVCSMTIWAJCDLF-UHFFFAOYSA-N 292.389 3.351 0 50 CGAA CCc1ccc(NC(=O)CN2CCCC[C@H]2C)cc1 6699675 OOSTVXNJUIMHFZ-CYBMUJFWSA-N 260.381 3.062 0 50 CGAA Cc1cc(F)ccc1Cc1noc([C@@H]2CCCCN2C)n1 952876226 HIIUYKLXZCMILU-AWEZNQCLSA-N 289.354 3.265 0 50 CGAA CCCCc1ccc(-c2c(C)nn(C)c2C(=O)O)cc1 534585497 SRKHJILNFJMQPG-UHFFFAOYSA-N 272.348 3.436 0 50 CGAA COc1ccc(CC(=S)NCCc2ccccc2)cc1 1443846 LODXWHXSSDPVOQ-UHFFFAOYSA-N 285.412 3.397 0 50 CGAA CN(Cc1ccon1)[C@H]1CCCC[C@H]1C(F)(F)F 291696270 HSCTUOGYNQBQBP-MNOVXSKESA-N 262.275 3.228 0 50 CGAA CC(C)[C@H]1CC[C@@H](C(=O)N=c2[nH]ccc3cnccc23)CC1 2325854484 GMVYLMHWZHWWFF-OKILXGFUSA-N 297.402 3.453 0 50 CGAA c1ccc(CN=c2cc(-c3cccs3)nc[nH]2)cc1 2325870006 FSGLOBPFILLTRS-UHFFFAOYSA-N 267.357 3.239 0 50 CGAA CCOC(=O)c1sc(-c2cccs2)nc1C 120844 NRTAQEAHFFIBFX-UHFFFAOYSA-N 253.348 3.357 0 50 CGAA in-vitro CCOc1ccccc1-c1csc(NC(C)=O)n1 151110 OTUHCQGMYJBRMC-UHFFFAOYSA-N 262.334 3.167 0 50 CGAA O=C(c1cc(Cl)ccc1Cl)n1nnc2ccccc21 183827 SZJRBMUXXRLJLB-UHFFFAOYSA-N 292.125 3.427 0 50 CGAA COc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 1601004 YOUWVYJESWPNDC-UHFFFAOYSA-N 298.747 3.116 0 50 CGAA Cc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1C 2378365 UBXZSNPWWNXBLU-UONOGXRCSA-N 260.333 3.377 0 50 CGAA COc1cc(C)ccc1OCC(=O)Nc1ccccc1 3510638 NEMOSCRCJWXSPN-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1F 8778100 UQIBXJGRCJUQCI-UHFFFAOYSA-N 291.253 3.004 0 50 CGAA FC(F)(F)[C@@H](NCCCn1ccnc1)c1ccccc1 225548585 QWKMUFSGJUKWQQ-ZDUSSCGKSA-N 283.297 3.166 0 50 CGAA COc1cccc(C(=O)Nc2ccc(C)cc2F)c1 9454202 HPHGGMNZGXTCBX-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA c1cc(-c2noc(-c3cscn3)n2)c2cc[nH]c2c1 20119260 LIGVMCZSZGGGSE-UHFFFAOYSA-N 268.301 3.341 0 50 CGAA O[C@H](c1ccc(F)cc1)c1cccc(Br)n1 117369862 KXHHKCIDXOZCLO-GFCCVEGCSA-N 282.112 3.065 0 50 CGAA C[C@H]1[C@H]2CCCN2CCN1Cc1cccc(Cl)c1 22078178 UIDOWRBIAMSYNI-SWLSCSKDSA-N 264.800 3.009 0 50 CGAA CN(C(=O)c1c(O)cccc1O)[C@@H]1CCCc2ccccc21 67974627 HILQCMNRFYJLFL-CQSZACIVSA-N 297.354 3.247 0 50 CGAA CCc1ccc(CNC(=O)Cc2cccc(OC)c2)cc1 252570369 WNWZZLIIYBUSCP-UHFFFAOYSA-N 283.371 3.117 0 50 CGAA C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)CC[C@H]1CCCO1 252668915 FXSUIAZCFJCSGP-OIISXLGYSA-N 287.403 3.350 0 50 CGAA O=C(c1ccc(F)cc1)c1c[nH]nc1-c1ccccc1O 1239343 CSZLCJQXYHTYFM-UHFFFAOYSA-N 282.274 3.152 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2ccn(C(C)(C)C)c2)cn1 219923710 BJFNRFPQEHJHSK-ZDUSSCGKSA-N 285.391 3.438 0 50 CGAA Cc1cccc(OC[C@H]2CCCN(C(=O)c3cc[nH]c3)C2)c1 77284822 HJMQOWCYMVWDOS-HNNXBMFYSA-N 298.386 3.254 0 50 CGAA CCCc1cc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)ccn1 71761257 LMIWCUGOIIBCNA-CVEARBPZSA-N 284.403 3.462 0 50 CGAA Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cc[nH]c3)C2)cc1 77518482 CWYMMWXZMNYANE-OAHLLOKOSA-N 298.386 3.254 0 50 CGAA CN1CCN(C(=O)c2ccoc2C2CC2)c2ccccc2C1 335368803 COALEZLIRXIJEZ-UHFFFAOYSA-N 296.370 3.249 0 50 CGAA c1cc2c(cc1-c1nc([C@H]3CCOC3)cs1)CCO2 336399553 HBZLDTZUMURELP-LBPRGKRZSA-N 273.357 3.249 0 50 CGAA CC[C@H](c1ccccc1)c1nc(-c2cccnn2)no1 91468794 LYXVOHVGTUZVBR-GFCCVEGCSA-N 266.304 3.069 0 50 CGAA CN(Cc1ccc(Cl)c(F)c1)Cc1ccon1 97288893 QTCIYCQBDSJXLA-UHFFFAOYSA-N 254.692 3.099 0 50 CGAA Cc1nnc(-c2cccc([C@@H]3c4ccccc4C[C@H]3O)c2)o1 91781228 JPCUZZIWRLQNFL-IAGOWNOFSA-N 292.338 3.094 0 50 CGAA O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 245344076 XHDYNCIABNEPHO-DUBDDPSESA-N 260.312 3.088 0 50 CGAA CCCOc1cncc(-c2ccc(N3CCC3=O)cc2)c1 623169124 JUSKUHXNDVFBDI-UHFFFAOYSA-N 282.343 3.274 0 50 CGAA Cc1nc2ccc(Br)cc2nc1Cl 207150044 GCQVXKHFLSRFSR-UHFFFAOYSA-N 257.518 3.354 0 50 CGAA Cc1ccc(C[C@H]2CC(=O)N(c3ccccc3)C2)nc1C 299793116 KBPQAXUMXVWQOY-HNNXBMFYSA-N 280.371 3.294 0 50 CGAA O=C(NCc1ccc(-c2ncon2)cc1)C1CCCCCC1 299769732 UCHDJJHXCMFTQZ-UHFFFAOYSA-N 299.374 3.323 0 50 CGAA CCc1ccc(CN2CCC[C@@H](Cn3ccnc3C)C2)o1 670448393 CBCFKJBBAUCHBT-OAHLLOKOSA-N 287.407 3.259 0 50 CGAA Cc1cc2cc(NC(=O)CC3CCNCC3)ccc2o1 952970673 CSQYOELPLUZVRX-UHFFFAOYSA-N 272.348 3.069 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)N[C@@]12CCCC[C@@H]1C2 634086156 NHWVPRYZJGNTGF-UWWQBHOKSA-N 285.387 3.139 0 50 CGAA CC(C)(O)[C@@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1 1506416130 HYOMFKZFANSCRO-GFCCVEGCSA-N 290.794 3.485 0 50 CGAA COc1cc(C)ccc1Oc1ncc(Br)cn1 16696647 ZINLJJVWQWFCCS-UHFFFAOYSA-N 295.136 3.348 0 50 CGAA in-vitro O=C(O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21 817630 NHASAGPGXQZQKV-UHFFFAOYSA-N 297.285 3.096 0 50 CGAA COc1ccc(-c2nc3cc(NC(C)=O)ccc3[nH]2)cc1 1279780 ZMDUSHIYBRBVDM-UHFFFAOYSA-N 281.315 3.197 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCC3)O2)[C@@H](C)C1 12436496 FTLAMGAOAHIHBM-ZOFXXKQRSA-N 279.424 3.062 0 50 CGAA COc1ccc(NC(=O)c2ccccc2)c2cccnc12 15840582 ZYPQNEIMFNDMOQ-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA c1c(C2CCCC2)nnn1CC1CCN(C2CCC2)CC1 19595555 JVSHXUMNKQGWJC-UHFFFAOYSA-N 288.439 3.200 0 50 CGAA CCOc1ccc(NC(=O)N[C@@H](C)c2ccncc2)cc1 6715719 ZVWNHZNFUHNITN-LBPRGKRZSA-N 285.347 3.363 0 50 CGAA COc1ccc2c(C)c(/C=C3\N=C(C)OC3=O)oc2c1 2519647 DKKVBYHCMDADCO-GHXNOFRVSA-N 271.272 3.066 0 50 CGAA Cc1cc(NC2CCCCC2)n2nc(C(F)(F)F)nc2n1 12421737 DWDFNRDEDYAXTC-UHFFFAOYSA-N 299.300 3.196 0 50 CGAA COc1ccc(OCc2noc([C@@H](C)C3CC3)n2)cc1 242191273 XEFXIKYHGUXIBU-JTQLQIEISA-N 274.320 3.171 0 50 CGAA COc1c(Cl)ccnc1NC(=O)OC(C)(C)C 1848351677 XEXHJDJDAGVMQR-UHFFFAOYSA-N 258.705 3.091 0 50 CGAA C[C@H]1c2ccsc2CCN1C(=O)[C@H]1CSCCS1 849199709 VZRWORZCGRGQCO-JOYOIKCWSA-N 299.486 3.042 0 50 CGAA Oc1ccc2cc(-c3nc(C4CCC4)no3)cnc2c1 1875276368 PQQIQDNNTAVDRY-UHFFFAOYSA-N 267.288 3.258 0 50 CGAA CC(C)c1ccccc1NC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21 1875281564 HUUDNZRXRPRCTE-ZYHUDNBSSA-N 281.359 3.445 0 50 CGAA C[C@H]1OCC[C@H]1NCc1cscc1C(F)(F)F 356113465 WOFFXNNOUKHDDK-GMSGAONNSA-N 265.300 3.034 0 50 CGAA CC(C)CC(=O)Nc1c(Cl)ccc2nsnc12 6668011 GWLABNPCQKVDDS-UHFFFAOYSA-N 269.757 3.329 0 50 CGAA FC1(F)C[C@@H]1CCN1CCCc2ccccc2C1 2046576348 ATCRYTNKBDGVRF-AWEZNQCLSA-N 251.320 3.480 0 50 CGAA CCCc1c(C)c2cc(Cl)c(O)cc2oc1=O 72906 RRQOTTOQAVSLLB-UHFFFAOYSA-N 252.697 3.413 0 50 CGAA CCC(=O)Nc1ncccc1OCc1ccc(C)cc1 1857797689 CYPPTBPJTRZFLT-UHFFFAOYSA-N 270.332 3.318 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2F)c(OC)c1 288822 WOFVZVBPMMWJCK-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(F)cc2)cc1 361935 QBLILWMTKLQREB-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA CCOc1cc(C=O)c(Br)c(Cl)c1O 454508 MVMATNKFDAXVDH-UHFFFAOYSA-N 279.517 3.019 0 50 CGAA Cc1ccc(C)c(NC(=O)COc2ccc(C=O)cc2)c1 610682 SIXJTDGVZISAIV-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA CN(C)C[C@](C)(Oc1ccccc1)C(=O)c1ccccc1 1843230 CVYKYMGNMPBBKM-SFHVURJKSA-N 283.371 3.269 0 50 CGAA COc1ccccc1OCCCCNC(C)(C)C 2900196 SYWKFOPJGKQNMA-UHFFFAOYSA-N 251.370 3.242 0 50 CGAA C[C@@H]1[C@H](O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 3683223 RUYRAUWKVSWJFK-BNEJOLLZSA-N 267.372 3.459 0 50 CGAA CCCCc1nnc(-c2cc(Br)ccc2N)o1 6697958 VPQJSFHUVJRAGJ-UHFFFAOYSA-N 296.168 3.424 0 50 CGAA CCOc1cccc(NC(=O)c2cccc(OC)c2)c1 10294049 NBILTMVAXZLWAT-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA CCOc1cccc(NC(=O)[C@H]2CCC[C@@H](N(C)C)C2)c1 225801551 ZGTDISUYGVJTQR-DZGCQCFKSA-N 290.407 3.144 0 50 CGAA O=C1C[C@H](c2nc(-c3ccsc3)no2)C2(CCCC2)O1 20907403 BAEWFCBIDBBMIW-SNVBAGLBSA-N 290.344 3.141 0 50 CGAA c1ccc2nc(NCC3CCSCC3)cnc2c1 134597472 BLXKBTYIKWVLSM-UHFFFAOYSA-N 259.378 3.185 0 50 CGAA Cn1nccc1CN1CCCC[C@@H]1CCc1cccs1 20451354 IYPPUPQSKVMLLG-CQSZACIVSA-N 289.448 3.469 0 50 CGAA COc1ccccc1CCCNC1CCN(C(C)C)CC1 65509183 YVUIRVUAVURBQL-UHFFFAOYSA-N 290.451 3.090 0 50 CGAA c1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC21CC1 352369310 OTWKLEPJOCYIJJ-UHFFFAOYSA-N 262.316 3.141 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1c(F)cccc1F 116745 PYBPQZOVPPHDRQ-UHFFFAOYSA-N 291.253 3.004 0 50 CGAA Cc1ccc(Oc2ccc(Br)cc2)nn1 158949 LZEJOINDIKGWQJ-UHFFFAOYSA-N 265.110 3.340 0 50 CGAA COc1cc(CN2C[C@H]3CC=CC[C@H]3C2)ccc1F 71523863 CVWVDYXKBHCZNV-OKILXGFUSA-N 261.340 3.232 0 50 CGAA COC(=O)c1c(OCC2CCCCCC2)ccn1C 253415527 BZNDYUHSMVDWBP-UHFFFAOYSA-N 265.353 3.161 0 50 CGAA CCOC(=O)C(C)(C)c1csc(-c2ccccn2)n1 123920555 FDMRDBFZGKZAJS-UHFFFAOYSA-N 276.361 3.046 0 50 CGAA FC(F)(F)c1cnc(N2CCc3ncsc3C2)s1 357682405 LEELRFRNOLIGOF-UHFFFAOYSA-N 291.323 3.181 0 50 CGAA O=C(Nc1ccccc1)N1CC[C@@H](Cc2ccncc2)C1 378623044 MVBMAYZPVMPDKT-HNNXBMFYSA-N 281.359 3.178 0 50 CGAA c1cc2c(c(-n3ccnc3[C@@H]3CCOC3)c1)CCCC2 72156371 KONHHIHBISWQJX-CQSZACIVSA-N 268.360 3.255 0 50 CGAA COC1(C)CCN(Cc2cc(-c3ccccc3)on2)CC1 285142388 SXGFJRXRRJLMGZ-UHFFFAOYSA-N 286.375 3.343 0 50 CGAA O=C1OCCN1Cc1c(F)ccc(Cl)c1Cl 95503762 MQXDJBRCVSCOMF-UHFFFAOYSA-N 264.083 3.085 0 50 CGAA CC(=O)c1cccc(-c2cccc(C(=O)N(C)C)c2)c1F 96152116 AHCDOTGXZOTXTK-UHFFFAOYSA-N 285.318 3.397 0 50 CGAA Cc1ccccc1[C@H](NCc1nccc(N)n1)C(C)(C)C 180090316 KBQPHPPVHSRUCH-INIZCTEOSA-N 284.407 3.244 0 50 CGAA CCN(CCOc1cccc(C)c1)Cc1cncn1C1CC1 244602037 DWOPBXSWEPTKTJ-UHFFFAOYSA-N 299.418 3.427 0 50 CGAA C1C2=C3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H](C[C@@H]36)[C@@H]3[C@@H]1[C@@H]1[C@@H]2[C@H]4[C@@H]2[C@H]5[C@H]7[C@@H]3[C@@H]12 257358136 RWJCWJHUFZVSPA-XNASOAQZSA-N 260.380 3.058 0 50 CGAA O=Cc1c(F)cccc1-c1ccc(C(=O)O)s1 725261054 JGEAFRWYOYZNSM-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA C[C@H](O)[C@@H]1CCCN([C@H]2CCC[C@H]2c2ccccc2)C1 685939756 KCGWWFAOCNXXLC-RANZSIQMSA-N 273.420 3.416 0 50 CGAA C[C@@H]1CCCC[C@H]1Nc1ccc2nnc(C(F)F)n2n1 268451088 ISEVQMJXRAHVNK-RKDXNWHRSA-N 281.310 3.053 0 50 CGAA CC(C)=CCN[C@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 952869696 LJZMFMCGFPPSDV-ZXDRNQKISA-N 263.425 3.262 0 50 CGAA C[S@](=O)c1c(Cl)cccc1NC(=O)[C@H]1CC=CCC1 408513068 QFROKWFDNKMCGM-OVWNDWIMSA-N 297.807 3.372 0 50 CGAA CCc1ccc2occ(C(=O)N[C@@H](C)c3cc[nH]n3)c2c1 408517808 VIDOWXHYOJUTFU-JTQLQIEISA-N 283.331 3.209 0 50 CGAA O=C(N[C@H]1C=CCCC1)C1(N2CCCC2)CCCCC1 952870205 XRRHNRRLDGHZKR-HNNXBMFYSA-N 276.424 3.010 0 50 CGAA CCOc1ccccc1C(=O)NCC[C@H]1CCO[C@H](C)C1 273640941 YAQHJYSORAYUBH-KGLIPLIRSA-N 291.391 3.020 0 50 CGAA c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 314789 JYGQRLOMJKRAQM-UHFFFAOYSA-N 269.329 3.424 0 50 CGAA Cc1ccccc1NC(=O)[C@@H](C)[S@@](=O)c1ccoc1C 189618605 GXYBFKBMCRSQLH-MPBGBICISA-N 291.372 3.031 0 50 CGAA O=C(Nc1ccccc1F)N1CCSC[C@@H]1C1CC1 583651175 IPFZHXBTWDKWCN-CYBMUJFWSA-N 280.368 3.185 0 50 CGAA Cc1cccc(OCC(=O)NC2CCCCC2)c1C 122160 IWFDNZHIMAJHDM-UHFFFAOYSA-N 261.365 3.131 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccccc1C)CC(=O)N2 621386 FGSFYFLCAWPLAX-CYBMUJFWSA-N 297.354 3.486 0 50 CGAA CCc1cccc(C)c1NC(=O)N1C[C@H](C)O[C@@H](C)C1 397196 CSJYUSINUQCMOV-STQMWFEESA-N 276.380 3.199 0 50 CGAA CN(Cc1ccc2ncccc2c1)C[C@@H]1CCCOC1 119749843 NSIFUAKEPNABHF-HNNXBMFYSA-N 270.376 3.093 0 50 CGAA CC[C@@]12C[C@H]1CN(C(=O)c1cc(Cl)ccc1OC)C2 1772814439 ZGINZELQNVXCAX-BONVTDFDSA-N 279.767 3.221 0 50 CGAA COc1cc(/C=C/C(N)=O)ccc1OCc1cccc(C)c1 1772491486 LOVZTMYDCTWEPW-VQHVLOKHSA-N 297.354 3.081 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)Cc1ccc(C)cc1 14940234 KQBILGLYXNFFCT-CQSZACIVSA-N 283.371 3.424 0 50 CGAA Cc1ccccc1CS(=O)(=O)NCCC1=CCCCC1 16576918 NODDFVYKEAITLF-UHFFFAOYSA-N 293.432 3.305 0 50 CGAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccon1 16602464 HIMRWODFQJTACO-ZDUSSCGKSA-N 274.320 3.088 0 50 CGAA Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3 17861333 UCNZBUKKRNGBSJ-UHFFFAOYSA-N 299.761 3.140 0 50 CGAA Cc1cc(S(=O)(=O)Nc2ccccn2)c(C)cc1Cl 4660777 HPVMCIBWEGGSDQ-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA CCCCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 2938640 WTMIDFAOKHAWQV-UHFFFAOYSA-N 296.798 3.305 0 50 CGAA CCCN(CCC)C(=O)Nc1ccccc1OC 6728666 FMNAHTSEXOTLIQ-UHFFFAOYSA-N 250.342 3.349 0 50 CGAA Cc1cc([C@@H]2CCCCN2Cc2cccc3ccnn23)no1 1857671683 XFHNALXYACACPW-KRWDZBQOSA-N 296.374 3.358 0 50 CGAA Cc1cccc(OC2CN(c3cnc4ccccc4n3)C2)c1 1857678453 GNHAYOQPACCZEA-UHFFFAOYSA-N 291.354 3.206 0 50 CGAA C[C@H](C(=O)NCCc1ccc2c(c1)CCO2)c1ccccc1 252536506 ITFUFVLJNMIAIO-AWEZNQCLSA-N 295.382 3.084 0 50 CGAA C[C@H](NCc1ccc(F)cc1)[C@H](O)c1ccccc1 20419056 CEIMNJLAYFXAQO-LRDDRELGSA-N 259.324 3.037 0 50 CGAA CC[C@H](C)CCC(=O)N(C)c1cccnc1N1CCCC1 585081842 KSBAMXVNHCUKHG-AWEZNQCLSA-N 289.423 3.471 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CCCC1 474014 ZYTDOHFNEJNKQJ-SNVBAGLBSA-N 267.756 3.166 0 50 CGAA COC1(CNC2CC(c3ccc(F)cc3F)C2)CCC1 893468287 JTSQLPJVONEACC-UHFFFAOYSA-N 281.346 3.370 0 50 CGAA CC[C@H](C)c1nc(C)cc(NCc2ccc(C(N)=O)cc2)n1 1775990308 LINQNNDHQXBZPD-NSHDSACASA-N 298.390 3.010 0 50 CGAA O=C(c1ccc(Cl)s1)N1CCC(c2ncc[nH]2)CC1 72412198 MPVSCNYKQLWDTJ-UHFFFAOYSA-N 295.795 3.144 0 50 CGAA FC1(F)CC[C@H](c2noc(C3CC(n4ccnc4)C3)n2)C1 2325777366 ZNJUIBOBYOZKGH-WHXUTIOJSA-N 294.305 3.288 0 50 CGAA O=C(Cc1ccccc1)Nc1csc2ncccc12 2325824428 ARIRKLLASDFJSP-UHFFFAOYSA-N 268.341 3.478 0 50 CGAA O=c1[nH]c2c(F)cccc2c(O)c1-c1ccccc1 5687429 HVNAEEMCUNVPAI-UHFFFAOYSA-N 255.248 3.040 0 50 CGAA COc1cccc(CNCc2ccc(OC)cc2OC)c1 172177 PRKZXYUGWVSZGE-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA COc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1 208472 UZRRYQWSKNLAJW-UHFFFAOYSA-N 290.384 3.453 0 50 CGAA CCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 455032 HIPNUROOFUMNSU-UHFFFAOYSA-N 289.360 3.134 0 50 CGAA CC(=O)[C@@H](C)Oc1ccc2c(C)c(C)c(=O)oc2c1C 519832 UEFZSBYJVIWXML-GFCCVEGCSA-N 274.316 3.075 0 50 CGAA COc1ccccc1C(=O)Nc1cccc2ncccc12 521121 JHNBCYTVOYZVOA-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA COc1cc2c(cc1-c1nc(C)ncc1C(C)C)OCO2 2356136083 GDEOKUAXCSMDEB-UHFFFAOYSA-N 286.331 3.313 0 50 CGAA O=S(=O)(c1ccc(Cl)cc1)N1C[C@H]1c1ccccc1 3956931 NWSLSBSZJKJVGX-LBAUFKAWSA-N 293.775 3.086 0 50 CGAA Cc1cc(C(=O)N2[C@H]3CCC[C@@H]2C[C@H](O)C3)ccc1Cl 2356151183 WBFHNWZUTHYWMZ-WDNDVIMCSA-N 293.794 3.166 0 50 CGAA COc1cc(CNCc2ccco2)cc(Cl)c1OC 4488579 LGAALGLIWDGJSE-UHFFFAOYSA-N 281.739 3.240 0 50 CGAA CSCCC(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1 110483397 JKWYJYPFTHGLOA-GFCCVEGCSA-N 283.824 3.409 0 50 CGAA CCc1nc(C)c(CN(Cc2ccccn2)CC(C)C)[nH]1 55370482 GEIBWQLYIHELAS-UHFFFAOYSA-N 286.423 3.334 0 50 CGAA Cc1ccccc1OCCCN(C)C[C@@H]1CCCOC1 107686751 WRHIKDLQQNYBGV-INIZCTEOSA-N 277.408 3.122 0 50 CGAA COc1ccc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3OC)cc1Cl 102231886 SLQILSHBMPAUSF-VIKVFOODSA-N 295.810 3.205 0 50 CGAA Cn1cnc2cc(C(=O)NC(C3CCC3)C3CCC3)ccc21 343397204 BKVCFLIMLLFAGO-UHFFFAOYSA-N 297.402 3.272 0 50 CGAA Cc1cnc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cn1 55061206 YIFUIMZAPHYIDH-UHFFFAOYSA-N 299.418 3.008 0 50 CGAA Cc1ccc(C)c(-c2nc3c([nH]2)CC(C)(C)CNC3=O)c1 65409970 JINJMIVPNSLOBP-UHFFFAOYSA-N 283.375 3.006 0 50 CGAA COC[C@@H](c1ccccn1)N(C)Cc1cc(C)c(C)o1 65381702 ZDUJFDTXOBFEGI-INIZCTEOSA-N 274.364 3.111 0 50 CGAA COc1ccc(CC[C@H](C)NCCN2CCCCC2)cc1 22455522 HBRULDLGSGQNDI-INIZCTEOSA-N 290.451 3.092 0 50 CGAA CN1CCC(N(Cc2ccccc2)Cc2ccncc2)CC1 65421558 GWXGCTKMZKGZBP-UHFFFAOYSA-N 295.430 3.178 0 50 CGAA CCOc1ccc(NC(=O)/C=C/c2ccn(C)c2)cc1 328594765 BGVRWQVYPPQLPA-RUDMXATFSA-N 270.332 3.076 0 50 CGAA CCOC(=O)c1cnc2ccc(Cl)nc2c1Cl 34308077 IEMYKIJFCCTLTH-UHFFFAOYSA-N 271.103 3.113 0 50 CGAA CC[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1 35670720 FHPBKFHUOZCBQK-HNNXBMFYSA-N 283.327 3.266 0 50 CGAA S=c1[nH]nc(-c2ccccc2Cl)n1C[C@H]1CCCO1 6492248 RTJAEEBWUIJOEY-SECBINFHSA-N 295.795 3.440 0 50 CGAA C[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(O)cc21 149541712 GMDJRUAIXGBFQX-NSHDSACASA-N 277.364 3.289 0 50 CGAA O=C(Nc1ccc(F)cc1)C1=Cc2cc(F)ccc2OC1 341260721 OMUIWJBWQFEWOL-UHFFFAOYSA-N 287.265 3.379 0 50 CGAA FC(F)(F)[C@@H]1CN(c2nc3ccccc3s2)CCO1 71745765 WOVSGGLFQFUYHB-JTQLQIEISA-N 288.294 3.064 0 50 CGAA O=C(NN1CCCCC1)[C@@H]1CC[C@H]2CCCC[C@H]2C1 239352605 ACNIAUVWSBSLNP-QLFBSQMISA-N 264.413 3.110 0 50 CGAA Fc1cc(F)c(CN2CC[C@@H]3OCCC[C@H]3C2)cc1F 242191370 XEZSXGNRIIRRID-BONVTDFDSA-N 285.309 3.105 0 50 CGAA COc1cccc(-c2cc(C)c3nccn3c2)c1OC 426734160 SQXKXOLJCBCVJQ-UHFFFAOYSA-N 268.316 3.327 0 50 CGAA CCOC(=O)c1csc(Cc2ccccc2F)n1 96639748 HERCEUXHVLJGDO-UHFFFAOYSA-N 265.309 3.050 0 50 CGAA CN(Cc1cccnc1)C[C@@H]1CCOc2ccccc2C1 95528552 OXOYHXLSSMYCMI-OAHLLOKOSA-N 282.387 3.155 0 50 CGAA Cc1nc(CCN(C)CC[C@@H](O)c2ccccc2)cs1 244887811 YOZSEXPPPOJLGB-MRXNPFEDSA-N 290.432 3.050 0 50 CGAA O=C(N[C@H]1CCCc2c1[nH]c1ccccc21)C1CC1 253411675 OXZRHQIEAYAQDR-AWEZNQCLSA-N 254.333 3.072 0 50 CGAA CCc1nc(C)c(CNC(=O)c2csc(C)c2)s1 534664030 HQEFRMYWYYZCSV-UHFFFAOYSA-N 280.418 3.314 0 50 CGAA O=C(CCC(F)(F)F)NC1(Cc2ccccc2)CC1 274763502 TZESPHGLROZWRE-UHFFFAOYSA-N 271.282 3.220 0 50 CGAA c1ccc2c(c1)CC[C@H](Nc1ccc3c(c1)OCO3)C2 16667019 BFKFQRPWENKFLY-AWEZNQCLSA-N 267.328 3.385 0 50 CGAA C[C@@](O)(CNc1ncnc2ccc(F)cc12)c1ccccc1 169986711 WQJBQHUBMHFJFR-QGZVFWFLSA-N 297.333 3.089 0 50 CGAA COc1ccc(NC(=O)c2cccnc2NC(C)C)cc1C 170632291 PDVMLOOMPUGGRU-UHFFFAOYSA-N 299.374 3.471 0 50 CGAA CC(C)[C@H]1CN(C(=O)c2ccn(C(C)C)n2)[C@H]1C(C)C 408520776 WNDWSDAKIAYFIA-HIFRSBDPSA-N 277.412 3.217 0 50 CGAA COc1ccc(F)c(NC(=O)Nc2ccc(O)c(C)c2)c1 190083316 YJBDMOUGWULVPL-UHFFFAOYSA-N 290.294 3.492 0 50 CGAA Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)C2(C)C)ncn1 572271530 DARKJDBESGRPOD-HNNXBMFYSA-N 295.386 3.193 0 50 CGAA O=C(Nc1cccnc1-c1ccco1)N1CCC[C@@H]1CF 1615627652 UQXAAXTWGRFKGZ-LLVKDONJSA-N 289.310 3.307 0 50 CGAA O=C(O)c1ccccc1OCc1ccc2c(c1)COCC2 1615831922 JOGXQFNASUMGJC-UHFFFAOYSA-N 284.311 3.037 0 50 CGAA CSc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1 401735 WBWJXFJNJSYIPP-STQMWFEESA-N 293.388 3.238 0 50 CGAA in-vitro COc1ccc2c(C)cc(N[C@@H](C)c3n[nH]c(C)n3)nc2c1 1506409852 UTGIUGAQYAHLGN-JTQLQIEISA-N 297.362 3.151 0 50 CGAA O[C@H](c1cccs1)C1CCN(c2ccncc2F)CC1 1506419307 ABFHJKJLMUWMCU-HNNXBMFYSA-N 292.379 3.232 0 50 CGAA COc1ccc(NC(=S)Nc2ccc(O)cc2)cc1 618620 BBYYCXYENLZUQH-UHFFFAOYSA-N 274.345 3.210 0 50 CGAA O=C(CSc1nc2ccccc2s1)N1CCCCC1 244617 XDXBZECTUCSCMV-UHFFFAOYSA-N 292.429 3.401 0 50 CGAA CC(=O)c1cccc(NC(=S)NCc2ccccc2)c1 367843 XAPBCZWFZMYGDB-UHFFFAOYSA-N 284.384 3.376 0 50 CGAA CC(=O)c1cccc(OCCN2C[C@@H](C)C[C@H](C)C2)c1 4841740 VVYNWWQREPVHQQ-KBPBESRZSA-N 275.392 3.246 0 50 CGAA O=C(CCCc1ccccc1)NCc1ccc(F)cc1 458358 FUXMZNXRKCARIT-UHFFFAOYSA-N 271.335 3.465 0 50 CGAA O=C(O)/C(=C\c1ccccc1)CC(=O)c1ccccc1 2154874 LFYGPJPULMXIEY-PTNGSMBKSA-N 266.296 3.428 0 50 CGAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cnccn1 12380974 CBKSBQXAQLPNPI-LBPRGKRZSA-N 299.374 3.180 0 50 CGAA COc1ccc(Br)cc1-c1csc(N)n1 13224020 TWVYFYYQCIHELI-UHFFFAOYSA-N 285.166 3.163 0 50 CGAA C[C@H]1Cc2cc(C(=O)NCc3cccs3)ccc2O1 16578308 BSQMNNMXJHDAOK-JTQLQIEISA-N 273.357 3.002 0 50 CGAA O=C(Cc1cccs1)Nc1cc(F)cc(F)c1 4814520 UOHABTCRDRRTPT-UHFFFAOYSA-N 253.273 3.208 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C 6315887 WNVAMAVELZMAJC-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccco1 6742962 LMKSHURHPLVOMT-CQSZACIVSA-N 293.750 3.407 0 50 CGAA Cc1cc(C)n(C[C@@H](C)n2ccnc2-c2cnsc2)n1 1857686596 CXIIMALRKQNCLN-GFCCVEGCSA-N 287.392 3.081 0 50 CGAA CCCC(=O)Nc1sc(CC)cc1C(=O)OCC 149470 CBWMFJHKTRLNLH-UHFFFAOYSA-N 269.366 3.226 0 50 CGAA Cc1cccc(-c2nc(N(C)CCO)nc3ccccc23)c1 408525783 HUJSWXKNNMQIGQ-UHFFFAOYSA-N 293.370 3.034 0 50 CGAA COCCn1ccc(N[C@H]2CCC[C@@H](C(F)(F)F)C2)n1 128645073 YBCPFWSXSXCVBZ-MNOVXSKESA-N 291.317 3.063 0 50 CGAA CC1CCN(CCOc2ccc(Cl)cc2C=O)CC1 4870195 FLQYXHDAJQJKIJ-UHFFFAOYSA-N 281.783 3.263 0 50 CGAA c1cc2ccc(-c3cnc(-c4ncco4)nc3)cc2cn1 1875339370 HILRBLZHKPRHTM-UHFFFAOYSA-N 274.283 3.347 0 50 CGAA Cc1nn(Cc2ccccc2)c(C)c1Br 41367402 ROPFJPYTHVCUJW-UHFFFAOYSA-N 265.154 3.311 0 50 CGAA in-vitro CCc1cc(NC(=O)[C@H]2CC[C@H](C3CC3)N2)ccc1C 407281205 UKXFZTUAIXZKEF-HZPDHXFCSA-N 272.392 3.027 0 50 CGAA CC1(C)C(=O)O[C@H](c2ccco2)C2(CCCCC2)C1=O 139812 PWQAMZJXFCYDOX-GFCCVEGCSA-N 276.332 3.423 0 50 CGAA biogenic O=C1Nc2ccccc2C1=CNCc1ccccc1Cl 2049298448 JKUVHRMKCSSSQZ-UHFFFAOYSA-N 284.746 3.423 0 50 CGAA Cc1nc2ccc([C@@H](C)NCCc3ccoc3)cc2n1C 2325794571 IFEDEHDXACFBGD-GFCCVEGCSA-N 283.375 3.368 0 50 CGAA CC(=O)Nc1c(-c2ccccc2)cnn1-c1ccccc1 2325809569 KPKYDEFTUGVIGR-UHFFFAOYSA-N 277.327 3.498 0 50 CGAA CCOc1ccc(C(=O)N(C)c2ccccc2)cc1 123282 IEDYFTYKLYZUQX-UHFFFAOYSA-N 255.317 3.362 0 50 CGAA CC(C)(C)C(=O)Oc1ccc(Br)cc1 149144 AOFCPDLMHXFUHE-UHFFFAOYSA-N 257.127 3.401 0 50 CGAA CC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 301496 GGADFUUQGYWIPQ-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2C(=O)O)C1 2509817 KNEBKWUFRVXIRI-NSHDSACASA-N 291.347 3.109 0 50 CGAA CCOC(=O)c1cc(Cc2ccccc2)sc1N 2576183 HKAKABKUKJASLW-UHFFFAOYSA-N 261.346 3.098 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)Cn2nc(C)cc2C)cc1 8714373 JUTGOSKBWXRLNC-LBPRGKRZSA-N 271.364 3.083 0 50 CGAA CNC(=O)NCCC(c1ccccc1)c1ccccc1 9875517 CRVVGCIZKNGQIN-UHFFFAOYSA-N 268.360 3.138 0 50 CGAA CC(C)c1ccccc1OCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2 106232843 WVMPJWPGJUHYSJ-DZKIICNBSA-N 287.403 3.494 0 50 CGAA O=C(N[C@@H]1CC[C@H]2CCCC[C@H]2C1)c1ccc2[nH]nnc2c1 247750199 UFRFSIAESKBIQN-MBNYWOFBSA-N 298.390 3.047 0 50 CGAA CCCN(Cc1cccc(Cl)c1)C(=O)c1cccnn1 55042249 KQDWHJLIFAGYGN-UHFFFAOYSA-N 289.766 3.182 0 50 CGAA CCCN(Cc1cccnc1)C(=O)Cc1ccsc1 63857239 APFWSXLXZHAESC-UHFFFAOYSA-N 274.389 3.124 0 50 CGAA COc1cc(C[C@H](C)NCCc2ccccc2)ccc1O 23280943 JFCHBNLEUBXAEA-AWEZNQCLSA-N 285.387 3.164 0 50 CGAA CCOC(=O)CC(=O)c1cc(Cl)ccc1Cl 20475427 LLERZSQBJSIOLA-UHFFFAOYSA-N 261.104 3.129 0 50 CGAA COc1cccc(-c2ncc(-c3ncc[nH]3)s2)c1 67847648 AYNHBOKTWCYBEN-UHFFFAOYSA-N 257.318 3.209 0 50 CGAA CSC(C)(C)C[C@@H](C)NCc1csc(C)n1 65384237 HSXMUFVZUTWRHM-SECBINFHSA-N 258.456 3.461 0 50 CGAA CN(C)CCN(Cc1ccccc1)c1ccccc1 1425 CHOBRHHOYQKCOU-UHFFFAOYSA-N 254.377 3.255 0 50 CGAA biogenic,in-vitro O=C(O)c1nnsc1Sc1ccc(Cl)cc1 169421 NDYKFFAREALEPX-UHFFFAOYSA-N 272.738 3.041 0 50 CGAA in-vitro CCOC(=O)N[C@H](c1ccccc1)[C@@H]1CCCCC1=O 264213 CFECQZGWBFNSPO-UKRRQHHQSA-N 275.348 3.233 0 50 CGAA CCOC(=O)N[C@@H](c1ccccc1)[C@H]1CCCCC1=O 264208 CFECQZGWBFNSPO-ZFWWWQNUSA-N 275.348 3.233 0 50 CGAA CC(C)COC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(C)C 5759341 QUKHPBOCBWDYMW-OKILXGFUSA-N 284.396 3.191 0 50 CGAA O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1C1CC1 6057402 UJHYBEJAFQDNLM-UHFFFAOYSA-N 293.725 3.272 0 50 CGAA Cc1ccc(-c2ccnc(NCC(C)C)n2)c(C)n1 71745415 UUYGCFWPAFBUGB-UHFFFAOYSA-N 256.353 3.223 0 50 CGAA c1cncc([C@@H]2CCCN2c2ccnc3cccnc23)c1 338642571 XUGMZGQUAINFSD-HNNXBMFYSA-N 276.343 3.366 0 50 CGAA C[C@@]1(c2ccccc2)CCCN(Cc2cncnc2)C1 91876560 XGTDZQKTVOCKIQ-QGZVFWFLSA-N 267.376 3.030 0 50 CGAA COCc1ccc(CN2CCOC3(CCCCC3)C2)cc1 179934905 UZJRODKZAJHXNY-UHFFFAOYSA-N 289.419 3.368 0 50 CGAA CSCCC(=O)NCC[C@@H]1CCCCN1C1CCCC1 584887617 PTICUZBCQAMGCQ-HNNXBMFYSA-N 298.496 3.043 0 50 CGAA CC(C)(C)OC(=O)NC1(c2ccccc2F)CC1 67802711 PTZOXKNJLGYVEX-UHFFFAOYSA-N 251.301 3.340 0 50 CGAA in-vitro ClC(Cl)(Cl)c1nc(COc2ccccc2)no1 83255438 QUXWYBZOLFPHAQ-UHFFFAOYSA-N 293.537 3.475 0 50 CGAA in-vitro Cc1cccc(NC(=O)CCc2ncc(C(C)(C)C)o2)n1 170600149 JVHUQLJUPGTOMW-UHFFFAOYSA-N 287.363 3.247 0 50 CGAA Cc1nc2ccccc2nc1CSC[C@H]1CCCO1 192678959 VIXJFYQAEBFFDH-GFCCVEGCSA-N 274.389 3.350 0 50 CGAA C[C@@H](Cc1ccccn1)NC1CCN(c2ccccc2)CC1 655838002 HWIGNWZCRPYMCQ-INIZCTEOSA-N 295.430 3.271 0 50 CGAA CCO[P@](C)(=O)CC[C@H](C)NCCc1ccncc1C 583651237 JFBZDNNDPASLQZ-XOBRGWDASA-N 298.367 3.245 0 50 CGAA CC(C)n1cc(NC(=O)C[C@H](C)N2CCCCCC2)cn1 1529191477 ZWACKTORXXANSE-AWEZNQCLSA-N 292.427 3.057 0 50 CGAA O=C(Cc1cccc2ccccc12)Nc1cccnc1 617625 WZJZTUNUKVSFNF-UHFFFAOYSA-N 262.312 3.416 0 50 CGAA CC(C)(C)C(=O)CC(=O)Nc1ccccc1Cl 402564 PEEQERZDVTZGMI-UHFFFAOYSA-N 253.729 3.284 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)/C=C/c2ccc(F)cc2)C1 474170 HFCYSRHVOJABET-BVAIOKDQSA-N 261.340 3.343 0 50 CGAA Cc1cc(NC(=O)/C=C/c2ccccc2Cl)no1 457096 QYADGFZZLAELGI-VOTSOKGWSA-N 262.696 3.288 0 50 CGAA CCOc1ccc(C(=O)NC(C)(C)C)cc1Cl 442577 NSRQLCOTFJIVCY-UHFFFAOYSA-N 255.745 3.267 0 50 CGAA CSc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1 1186733 QNLMZLUXYLNAGM-YFHOEESVSA-N 265.359 3.075 0 50 CGAA Cc1nc(N[C@H]2c3ccccc3C[C@H]2O)c2ccsc2n1 1772702534 CQUBWRLPALMHDE-KGLIPLIRSA-N 297.383 3.070 0 50 CGAA COC(=O)c1c(F)ccc(Br)c1Cl 169796039 YMOHTCWUUZHAIV-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA Cc1c(Cl)cccc1NC(=O)C(=S)NC1CCCC1 4829009 FMWLTBOREJRBGN-UHFFFAOYSA-N 296.823 3.447 0 50 CGAA COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1 2578411 PJOWRUHHQOQDQD-CSKARUKUSA-N 284.311 3.372 0 50 CGAA biogenic,in-vitro CC[C@H]1C[C@@H]1c1nc(-c2cc[nH]c3nccc2-3)no1 1857527459 MQTPRAWNLJYAHV-KWQFWETISA-N 254.293 3.078 0 50 CGAA CC(=O)c1ccc(NC(=O)Cc2ccc(C)cc2)cc1 466038 LXCDVBPABATNGY-UHFFFAOYSA-N 267.328 3.379 0 50 CGAA Cc1cc(C(=O)N2CCC(C)(C)CC2)ccc1-n1cccn1 421765435 YWGBUVRRMAXQEQ-UHFFFAOYSA-N 297.402 3.443 0 50 CGAA O=Cc1cc2ccc(Br)cc2nc1Cl 11887988 OUKVZDXSWJHLNI-UHFFFAOYSA-N 270.513 3.463 0 50 CGAA in-vitro Cc1nc([C@H]2CCCN2Cc2c(C)nsc2C)[nH]c1C 952881902 HQWWIYQGTXJZPV-CQSZACIVSA-N 290.436 3.437 0 50 CGAA O=C(COC1CCC1)N(C1CC1)[C@H]1CCc2ccccc21 1875325905 XNCVQIZRNDYYAI-KRWDZBQOSA-N 285.387 3.234 0 50 CGAA CCc1cnc(NC(=O)COc2ccccc2C(C)C)o1 889399557 MEDCHGYTSJVAFV-UHFFFAOYSA-N 288.347 3.378 0 50 CGAA C[S@](=N)(=O)c1cccc(C(=O)NC2CCCCCC2)c1 1775993588 RWYOEKKIXHRZKK-FQEVSTJZSA-N 294.420 3.175 0 50 CGAA CN1CCCC[C@H]1CNc1nccc2ccccc12 168673119 GSQJICUMOKPXEI-AWEZNQCLSA-N 255.365 3.131 0 50 CGAA COc1cccc(C=O)c1OCCCN1CCC[C@@H](C)C1 4842745 XVEQGUBIBFWMEU-CQSZACIVSA-N 291.391 3.009 0 50 CGAA Sc1nnc(-c2ccco2)n1-c1ccc(Cl)cc1 244816 XKDMKAVJZNXLMF-UHFFFAOYSA-N 277.736 3.469 0 50 CGAA O=C1O[C@@H](c2ccccc2)C[C@H]1C(=O)c1ccccc1 393502 GEILAGHXJZORHE-LSDHHAIUSA-N 266.296 3.174 0 50 CGAA O=C(Nc1nc2ccc(F)cc2s1)c1cccnc1 1262564 ZYMNGXMSOMVSFU-UHFFFAOYSA-N 273.292 3.083 0 50 CGAA CCN(CC)CCOC(=O)Nc1cccc(C)c1C 2172139 GNKFNYRXRSOLBG-UHFFFAOYSA-N 264.369 3.194 0 50 CGAA Cc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1C 3188555 XURSWFSDDPBWBZ-UHFFFAOYSA-N 269.275 3.243 0 50 CGAA COc1cc2c(c(OC)c1)[C@@H](c1ccccc1C)CC(=O)N2 4488824 KAMNJLLVWVXPGQ-CQSZACIVSA-N 297.354 3.486 0 50 CGAA Cc1ccc([C@@H](CC(=O)O)c2ccccc2)c(O)c1 4844524 TZRXWTWWPAXMIF-AWEZNQCLSA-N 256.301 3.307 0 50 CGAA Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1 413378436 PTTAFUMPUWHBTC-UHFFFAOYSA-N 266.344 3.449 0 50 CGAA Cc1nc[nH]c1CN1CCC[C@@H](c2nc3ccccc3o2)C1 67894763 SWJOLOJJQABUGF-CYBMUJFWSA-N 296.374 3.239 0 50 CGAA Cc1ccc(C2(C(=O)Nc3cnc4n3CCCC4)CC2)cc1 67872187 NUODIGPTDIFMIL-UHFFFAOYSA-N 295.386 3.198 0 50 CGAA Fc1ccc([C@@H]2C[C@@H](N[C@@H]3CCCOCC3)CCO2)cc1 349686262 UICDSAIMGFTEHU-IKGGRYGDSA-N 293.382 3.205 0 50 CGAA Cc1cccc(Br)c1I 65356632 JCGPLEVEFFVKJM-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA C[C@H](c1ccccn1)N(C)Cc1ccc(-n2ccnc2)cc1 67694515 FQPNLLFYDDGFRY-OAHLLOKOSA-N 292.386 3.460 0 50 CGAA CC[C@@H](C)c1ccccc1OCCCN1CCOCC1 20118287 AIRSMQRYXZAVCS-OAHLLOKOSA-N 277.408 3.301 0 50 CGAA Cc1nc(C)c(-c2ccccc2CN2CCOCC2)s1 65436070 CTQSBHBMIZOFPP-UHFFFAOYSA-N 288.416 3.259 0 50 CGAA O=C(Nc1ccccc1Cl)N1C[C@H]2CC[C@H]1C2 124199550 OBRBNLCGQRPBHE-UWVGGRQHSA-N 250.729 3.356 0 50 CGAA CC(C)n1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)cn1 72473795 HOCFZZSVWQOGHG-MRXNPFEDSA-N 298.390 3.226 0 50 CGAA Cc1ccc(-c2ccnc(CO)c2)c(-n2nc(C)cc2C)c1 32578273 PZTHXUIVHCDQCK-UHFFFAOYSA-N 293.370 3.352 0 50 CGAA COc1ccc(C(=O)NCC2=CCCCC2)cc1C 72437710 FENCVLFBVISYGS-UHFFFAOYSA-N 259.349 3.234 0 50 CGAA CC(C)C[C@@]1(CO)CCCN1Cc1ccsc1 242389374 ZWPPWKRBSKKMQF-CQSZACIVSA-N 253.411 3.121 0 50 CGAA CCSCCC(=O)N1CCOc2ccc(Cl)cc2C1 220233471 FDKCXBLEUMTHJN-UHFFFAOYSA-N 299.823 3.204 0 50 CGAA Cc1scc(-c2nc(-c3ccccn3)no2)c1C 179624079 PFNLFEJTKNTBNT-UHFFFAOYSA-N 257.318 3.477 0 50 CGAA COc1cccc(-c2ncccc2C(=O)N2CCCCC2)c1 97636553 LEIMNKBQKRVGGG-UHFFFAOYSA-N 296.370 3.383 0 50 CGAA Clc1cccc(Cc2cnc([C@@H]3CCCNC3)o2)c1 96032182 WIEBQJWKADOABN-GFCCVEGCSA-N 276.767 3.386 0 50 CGAA Cc1cccc([C@@H]2CCCN2C(=O)c2cc(C)nc(O)c2)c1 180147763 ORPAUIUFKVRUGY-INIZCTEOSA-N 296.370 3.381 0 50 CGAA O=C(CCCCCn1cccc1)Nc1ccc(O)cc1 604419210 NWDXQIYWGLAZCH-UHFFFAOYSA-N 272.348 3.393 0 50 CGAA COC(=O)Cc1cc(Cl)c(Cl)cc1OC(F)F 263625200 XQXBZHFCKNOIAR-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA Cc1cccc([C@H]2CCCN(C(=O)Cc3ccncc3)C2)c1 584896763 JYFOXPRERPQUTM-SFHVURJKSA-N 294.398 3.339 0 50 CGAA CCc1ccc(-c2noc(-c3cc(CC)[nH]n3)n2)cc1 170626585 XCGSNFFDTJKRTJ-UHFFFAOYSA-N 268.320 3.252 0 50 CGAA CCS[C@H]1CCCC[C@H]1NCc1ncc(C)o1 170605267 ZGDRPWXZVGUTBD-NEPJUHHUSA-N 254.399 3.137 0 50 CGAA CO[C@H](C(=O)N1CCCc2cccc(O)c21)c1ccccc1 170873061 UATZGIBIPBEEEG-KRWDZBQOSA-N 297.354 3.059 0 50 CGAA CCSCCN[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 188218652 FKQAXOPBELTJML-KGLIPLIRSA-N 287.375 3.138 0 50 CGAA CCOC1CC(CN[C@@H](C)[C@H](c2ccccc2)N(C)C)C1 585117273 XDJOSRUCEMAXMU-HRSCSKTISA-N 290.451 3.083 0 50 CGAA COCCNCc1ccc(-c2cccc(F)c2C)o1 225392188 UROPOVCWOJTVGG-UHFFFAOYSA-N 263.312 3.130 0 50 CGAA Cc1ccc(O)c(CN[C@@H]2CCCC[C@H]2C(F)(F)F)n1 112716541 HGBQRXODPKZVMA-GHMZBOCLSA-N 288.313 3.306 0 50 CGAA N[C@@H](CNc1ccnc2cc(Cl)ccc12)C1CC1 113502379 HIKBEWLDAYSZBI-LBPRGKRZSA-N 261.756 3.037 0 50 CGAA O=C(COC(=O)c1ccco1)c1ccc2ccccc2c1 482468 UPNRZEIUEBUTFM-UHFFFAOYSA-N 280.279 3.473 0 50 CGAA CCOc1cccc(C=Cc2nc3ccccc3[nH]c2=O)c1 1857530184 SWGHMTHYVJTHLK-UHFFFAOYSA-N 292.338 3.492 0 50 CGAA COc1cccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)c1 53473 MSBSXSALTFQADZ-UHFFFAOYSA-N 286.356 3.277 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 276359 CPSIMDUNVYMPAH-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA in-vitro O=C([C@H]1C[C@@H]1C1CCCCC1)N1CC(O)=Nc2cnccc21 329818380 OSXRHXQMVIISCR-OLZOCXBDSA-N 299.374 3.233 0 50 CGAA Clc1cccnc1-c1cnn([C@@H]2CCCCO2)c1 904810931 SBWVKUDLXMNRAF-LBPRGKRZSA-N 263.728 3.298 0 50 CGAA CN(C)c1nccc(=N[C@H](CC2CCC2)c2ccccc2)[nH]1 1875342088 XCLKEBYMZQXQQP-MRXNPFEDSA-N 296.418 3.308 0 50 CGAA CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1 60793 FBNGAGCTOBRTFJ-UHFFFAOYSA-N 258.296 3.144 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1ccc(Br)cc1 75744 JONHPMAFVHSTQD-SNVBAGLBSA-N 282.181 3.464 0 50 CGAA O=C(c1ccc(O)cc1O)c1cccc2ccccc12 410246 QFQVIMDXAHOIIR-UHFFFAOYSA-N 264.280 3.482 0 50 CGAA Cc1nc(SCC(=O)Nc2ccc(Cl)cn2)oc1C 8332336 TUCSRMXJRKRYFB-UHFFFAOYSA-N 297.767 3.071 0 50 CGAA CC[C@H](C)N(CC)C(=O)c1cnc2ccccc2c1 67804898 GMJVKJUYVGVXSB-LBPRGKRZSA-N 256.349 3.495 0 50 CGAA c1ccc(CC[C@H]2CN(C3CCCC3)CCO2)cc1 55134240 DFHQZLAGYSCOTH-KRWDZBQOSA-N 259.393 3.263 0 50 CGAA Cc1cc(C)n(-c2cccc(Br)c2C=O)n1 394858228 YSXFLEUHEIWIIE-UHFFFAOYSA-N 279.137 3.064 0 50 CGAA Cc1ccc([C@@H]2SCC(=O)Nc3[nH]nc(C)c32)cc1C 67613230 VZUYWHQEZAIVOO-AWEZNQCLSA-N 287.388 3.110 0 50 CGAA Cc1cc(C)c(CN2CCN(c3ccncc3)CC2)cc1C 65399260 RZDPRGKPPKFZRX-UHFFFAOYSA-N 295.430 3.329 0 50 CGAA CCc1cnc(C)nc1N[C@H](CN(C)C)c1ccccc1 65533865 OBRHOKPYCCIAGO-MRXNPFEDSA-N 284.407 3.062 0 50 CGAA CCO[C@@H](C)c1noc(CN2CCc3cccc(C)c32)n1 120476235 MZKPUALDUACHLK-LBPRGKRZSA-N 287.363 3.038 0 50 CGAA Cc1cc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)nc(C2CC2)n1 230125172 PBUCEJRQOKXDAG-MJBXVCDLSA-N 273.380 3.032 0 50 CGAA CC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 2764885 AZQYZYJOSHYVQS-GHMZBOCLSA-N 269.772 3.330 0 50 CGAA OC[C@H](NCCc1ccccc1F)c1ccc(Cl)cc1 123351031 GYSMCEDNPSONGW-INIZCTEOSA-N 293.769 3.345 0 50 CGAA Cc1nccn1CCCN1CCCC[C@H]1c1ccccn1 72129224 SOAYQLRGXFRBSZ-KRWDZBQOSA-N 284.407 3.204 0 50 CGAA CCCC[C@H]1C=CCN1Cc1ccc(OC)c(C(=O)O)c1 215058683 CYTDOUHPKBLHAW-AWEZNQCLSA-N 289.375 3.324 0 50 CGAA CC(C)(Cc1ccc(O)cc1)NC(=O)CC1=CCCC1 426477824 BLXZBGBTDCKPOI-UHFFFAOYSA-N 273.376 3.330 0 50 CGAA O=C(Nc1ccc2scnc2c1)c1cc(C2CC2)no1 337732627 GKIKMPVTKCINMB-UHFFFAOYSA-N 285.328 3.414 0 50 CGAA CN(CCc1ccccn1)C(=O)C[C@H]1CCc2ccccc21 97653948 YCAWPKVKTIMNII-MRXNPFEDSA-N 294.398 3.203 0 50 CGAA Oc1cc(O)c2c(Br)ccc(Cl)c2n1 606296616 BVGZTVLGRFQCOB-UHFFFAOYSA-N 274.501 3.062 0 50 CGAA CN(Cc1cncn1C1CC1)[C@H](c1ccccn1)C1CC1 252488281 IOMLOUUQBHNVFY-KRWDZBQOSA-N 282.391 3.196 0 50 CGAA c1ccc2oc(CCCN[C@@H]3CCCSC3)nc2c1 534637820 MXNPUFRAFVIROG-GFCCVEGCSA-N 276.405 3.246 0 50 CGAA CCC[C@H](NC(=O)c1cccn1C(C)C)c1nccn1C 534575250 IGWRCVVXPXRTMV-ZDUSSCGKSA-N 288.395 3.074 0 50 CGAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)C(C)(F)F 725346680 WOOMKBQOQMKLOK-UHFFFAOYSA-N 286.278 3.267 0 50 CGAA c1ccc(OC2CN([C@H]3CCN(c4ccccc4)C3)C2)cc1 584902748 VXUQPBNKKAKNRO-KRWDZBQOSA-N 294.398 3.029 0 50 CGAA Fc1ccc(CN[C@H]2COc3ccccc3C2)c(F)c1 14977451 TWLWOGOGJBRMCX-CQSZACIVSA-N 275.298 3.058 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)CC1=CCCCC1 216262960 FNUDMAVJUJVWOB-ILXRZTDVSA-N 291.391 3.121 0 50 CGAA CC(C)[C@@H]1CCc2ccccc2[C@@H]1NC(=O)c1cnn(C)c1 170596225 UORAMEOOVIWJOZ-DOTOQJQBSA-N 297.402 3.110 0 50 CGAA COC[C@H](NC(=O)CC(F)(F)F)c1ccc(Cl)cc1 193493669 BONGJVHHTWQSEX-JTQLQIEISA-N 295.688 3.096 0 50 CGAA CCCCCOCC(=O)N1[C@H]2CCC[C@H]1CC(F)(F)C2 585090286 CJMXXUWBYRRGJP-STQMWFEESA-N 289.366 3.372 0 50 CGAA CCCc1cnc(C)nc1NC1(COC)CCCC1 1704304347 QILZZVGDRVQUAT-UHFFFAOYSA-N 263.385 3.109 0 50 CGAA OCc1c(F)cc(C(F)(F)F)cc1Br 575689983 PYXNBJAFLMKYST-UHFFFAOYSA-N 273.023 3.099 0 50 CGAA O=CN[C@@H](c1ccccc1)c1ccccc1Br 438142 RBLNOYKKSXJNDO-AWEZNQCLSA-N 290.160 3.285 0 50 CGAA CCNC(=O)c1ccccc1-c1cc(C)c(O)cc1F 1772709306 NVGBVTIHKVUTIS-UHFFFAOYSA-N 273.307 3.256 0 50 CGAA CNCc1nnc(N[C@H](C)c2ccc(C(C)(C)C)cc2)o1 1772710076 UZIJEEGMQUDCEH-LLVKDONJSA-N 288.395 3.260 0 50 CGAA C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1 12383329 ZUPFQJNIYAPVDS-PELKAZGASA-N 288.174 3.291 0 50 CGAA Cc1ccc2oc(=O)n(CCc3ccccc3)c2c1 16361771 GZAIBNXCZVUMQA-UHFFFAOYSA-N 253.301 3.146 0 50 CGAA N[C@H](c1ccc(Br)cc1)C(F)(F)F 19503298 ZUFCCCNTJRQNCF-SSDOTTSWSA-N 254.049 3.011 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1ccc(C)cc1 5510778 UDSDVPYQAGTXJU-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA Cc1nnc(-c2cccc(-c3cncc(O)c3)c2)s1 1875245715 NKENWEDOXWYQBM-UHFFFAOYSA-N 269.329 3.281 0 50 CGAA CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 3812984 JAQUASYNZVUNQP-USXIJHARSA-N 257.377 3.080 0 50 CGAA fda O=C(O[C@@H](c1ccccc1)[n+]1ccccc1)c1ccccc1 5487467 ONZSOEBJPKENKE-SFHVURJKSA-N 290.342 3.378 0 50 CGAA CC[C@@H]1CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1 154311909 JJGMPJCZLCEUGI-BXUZGUMPSA-N 277.412 3.169 0 50 CGAA C=CC(=O)N1[C@H]2CC[C@H]1CC(Cc1ccccc1)C2 863971166 HOBGKGPLFISKBT-HOTGVXAUSA-N 255.361 3.185 0 50 CGAA CC(C)c1nnc(NC(=O)CSc2ccccc2)s1 1283079 SYQXWVXXMFIEBH-UHFFFAOYSA-N 293.417 3.392 0 50 CGAA CC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 4842136 HEUSXJXRRSMZRM-UHFFFAOYSA-N 267.288 3.157 0 50 CGAA Cc1ccc(F)cc1-c1cccc([C@@]2(O)CCOC2)c1 2325777911 NYAVYWDBVXGGMX-QGZVFWFLSA-N 272.319 3.409 0 50 CGAA Cc1ccc(CNCc2cnc(C(F)(F)F)cc2C)nc1 2325812928 UIFLINMBAWBKRJ-UHFFFAOYSA-N 295.308 3.402 0 50 CGAA CC1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1 70155 ZCUGITQNFXCNIR-UHFFFAOYSA-N 296.823 3.087 0 50 CGAA CC(C)OC(=O)CSc1nc2ccccc2s1 120900 WCMLSZGTZCUCPL-UHFFFAOYSA-N 267.375 3.340 0 50 CGAA O=C(CSCc1ccccc1)NC1CCCCC1 443861 LODIDAXUZCFGCY-UHFFFAOYSA-N 263.406 3.369 0 50 CGAA COc1ccccc1CNC(=O)CCCc1ccccc1 458402 VMHNHEPAWMMVHO-UHFFFAOYSA-N 283.371 3.334 0 50 CGAA CCCCn1c(C)c2cc(OC)c(OC)cc2cc1=O 2472543 HPOQVSAWAFEBCI-UHFFFAOYSA-N 275.348 3.127 0 50 CGAA O=C1CCCCCCCCCCCC(=O)OCCO1 4024376 XRHCAGNSDHCHFJ-UHFFFAOYSA-N 270.369 3.378 0 50 CGAA endogenous,in-man CSc1ncc(Cl)c(C(=O)Oc2ccccc2)n1 6729897 OKSLVZNMZLUJFA-UHFFFAOYSA-N 280.736 3.071 0 50 CGAA CCCc1cc(O)n2nc(-c3ccc(C)cc3)cc2n1 100641665 YYCDAWCSKXICGQ-UHFFFAOYSA-N 267.332 3.363 0 50 CGAA Cc1c(-c2ccccc2)[n+](=O)c(-c2ccco2)c(C)n1O 103708869 HZNQZMLYVSIAOB-UHFFFAOYSA-N 283.307 3.184 0 50 CGAA OCc1ccc(-c2ncccc2C(F)(F)F)cc1 22995870 NEVKXCCNRQIBDR-UHFFFAOYSA-N 253.223 3.260 0 50 CGAA Cc1cc(C)c2ccc(-c3nc(C4CC4)n[nH]3)nc2c1O 65395595 NDTXZBRORVNOND-UHFFFAOYSA-N 280.331 3.220 0 50 CGAA Cc1ccccc1CN(CCN(C)C)Cc1nccs1 55393583 SXRXRIASEPLUKM-UHFFFAOYSA-N 289.448 3.015 0 50 CGAA Cc1cc(Cl)ccc1C(=O)Nc1cnc2n1CCCC2 67690759 FBMKFNVEIKTWKM-UHFFFAOYSA-N 289.766 3.434 0 50 CGAA O=C(CCc1ccccc1)NC[C@@H]1OCCc2ccccc21 72686 KTIAZEWHQOUCNY-SFHVURJKSA-N 295.382 3.049 0 50 CGAA COC(=O)c1ccc(CSc2nc3ncccc3[nH]2)cc1 2504099 XRXWSFPCVBEEQW-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)NCc1cccnc1 172307300 RKHUWTLWZBWNBE-RHSMWYFYSA-N 295.386 3.169 0 50 CGAA O=Cc1c(Cl)[nH]c2cccc(Br)c12 4198749 JKMRQERITCEACQ-UHFFFAOYSA-N 258.502 3.396 0 50 CGAA CC(C)Oc1ccc([C@@H]2CCC[C@@H]2NCC(=N)O)cc1 328588586 JKDZYZIJBQNIIF-GJZGRUSLSA-N 276.380 3.235 0 50 CGAA Cc1cc(C)nc(NC(=O)c2ccc(N(C)C)cc2)c1 154987724 IZMXFDNMXNJDJB-UHFFFAOYSA-N 269.348 3.017 0 50 CGAA CC1CCN(C(=O)c2cccc(Oc3ncccn3)c2)CC1 72446692 MRLRZYIUFRVOPL-UHFFFAOYSA-N 297.358 3.141 0 50 CGAA CC[C@H](NC(=O)Cc1ccc(C(C)C)cc1)C1CC(O)C1 220338052 CLCMDRDBZKXIBK-JCYILVPMSA-N 289.419 3.018 0 50 CGAA CCC/C=C/c1nc(N(C)C)n(Cc2ccccc2)n1 426674257 MMTXIAPXZIQPPZ-KPKJPENVSA-N 270.380 3.206 0 50 CGAA CCN1CCC[C@@H]1CN1C(=O)c2cccc3cccc1c23 95382548 QCDGRCDDKAHUMI-CQSZACIVSA-N 280.371 3.284 0 50 CGAA O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ccncc1 249229961 JEXYAKQOLRDIGN-ARLBYUKCSA-N 270.376 3.181 0 50 CGAA Cc1cccc(-n2cc(CN(C)C(=O)C3CC=CC3)cn2)c1 244641230 GLUHFKIMERGMKD-UHFFFAOYSA-N 295.386 3.105 0 50 CGAA O=C(O)c1c(Cl)ccc(OC(F)F)c1Cl 263623496 HYRUILWHDDKEAQ-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Fc1ccc(-c2cc(CN[C@H]3CCCSC3)on2)cc1 534661401 KSLUUMNBJTVTQA-ZDUSSCGKSA-N 292.379 3.466 0 50 CGAA CN(Cc1nnc(-c2ccccc2)o1)C(=O)C[C@@H]1C=CCC1 670440816 AOOFHSDQQWZMEE-CYBMUJFWSA-N 297.358 3.051 0 50 CGAA CC(C)[C@](C)(O)C(=O)N(C)CCc1cccc2ccccc12 170598182 AFFTXPLKRBVEPC-IBGZPJMESA-N 299.414 3.248 0 50 CGAA CN(C)C(=O)N1CCC[C@H]1Cc1ccccc1Cl 193561855 GFTOICYNSUOLBB-LBPRGKRZSA-N 266.772 3.029 0 50 CGAA CC(C)(C)c1nc(CNC(=O)N2CCC[C@H]2CF)cs1 1614711012 GUEVRDKJZOHFON-NSHDSACASA-N 299.415 3.084 0 50 CGAA Cc1ccccc1Cc1nnc2n1CC(C)(C)CC2 1616037905 GZWONNOEVJVELQ-UHFFFAOYSA-N 255.365 3.150 0 50 CGAA O=C1C[C@H](c2cccc(F)c2)c2cc3c(cc2N1)OCCO3 609394 XTKGWSDGUHODSF-GFCCVEGCSA-N 299.301 3.071 0 50 CGAA COc1cc(Cl)ccc1NC(=O)NCc1cccnc1 399167 KPZKBNVYUVGSRX-UHFFFAOYSA-N 291.738 3.065 0 50 CGAA COc1ccc(Cl)cc1C(=O)NC1CCCC1 30504 TWYISISRWBHJLY-UHFFFAOYSA-N 253.729 3.021 0 50 CGAA CC(=O)c1cccc(NC(=O)NCc2ccccc2F)c1 5063197 BORSOYCDOZNTSZ-UHFFFAOYSA-N 286.306 3.350 0 50 CGAA c1ccc(-c2ccccc2OC2CCNCC2)cc1 12137848 YXPNJUFYBHASBC-UHFFFAOYSA-N 253.345 3.484 0 50 CGAA CCOc1ccccc1C(=O)Oc1ccccc1NC(C)=O 12137947 CWLGLLRCMRBVLV-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA O=C(NCCc1ccccc1)N1CCC[C@@H]1c1ccco1 15838007 MVRPGFYNQKYOBX-OAHLLOKOSA-N 284.359 3.369 0 50 CGAA CC(=O)c1sc(N(C)Cc2ccccc2)nc1C 16489008 LAAQAXCNROTTLV-UHFFFAOYSA-N 260.362 3.291 0 50 CGAA Cc1ccccc1CS(=O)(=O)Nc1ccc(F)cc1F 16577058 XQDXPOWPFUAPHB-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA Cn1c(=N)n(CCCOc2ccc(F)cc2)c2ccccc21 19900333 RBBRPIMWDJBVKH-UHFFFAOYSA-N 299.349 3.067 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2C)c(C)c1 5538480 GZKWIRAQHGTQIH-CQSZACIVSA-N 281.421 3.175 0 50 CGAA C[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 393365 HWQNOBIACRMODQ-LLVKDONJSA-N 270.284 3.303 0 50 CGAA in-vitro CC[C@@H](C)NC(=O)CCc1csc2nc(C3CC3)cn12 408512879 ZXXADYIFRCQJHG-SNVBAGLBSA-N 291.420 3.121 0 50 CGAA Cc1ccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c(C)c1 156437356 GBVILOBAKXRTMA-UHFFFAOYSA-N 292.342 3.341 0 50 CGAA Nc1ncc(Br)cc1C(F)(F)C(F)(F)F 1857781176 SCSJMDVMRHZZMX-UHFFFAOYSA-N 291.017 3.080 0 50 CGAA COc1ccccc1/C=C/C(=O)Nc1n[nH]c(C2CC2)c1C 1875334434 NYYJMFSFDQGYOD-MDZDMXLPSA-N 297.358 3.256 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cccc(F)c1 250105526 DHKFFWGCTJKJLF-YUELXQCFSA-N 277.339 3.043 0 50 CGAA Clc1ccc(-c2noc(C[C@H]3CCCNCC3)n2)cc1 572150698 CFCIIIBORLUNGR-NSHDSACASA-N 291.782 3.322 0 50 CGAA C[C@H]1[C@@H](O)CCN1c1ccnc2cc(C(F)(F)F)ccc12 2325775629 TUKRHDLEPLLEKY-XPTSAGLGSA-N 296.292 3.213 0 50 CGAA COc1ccc(C(=O)Nc2cccc(C)n2)cc1Cl 170951 DMOKOGSPVFCEHW-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12 348815 JPNMSSAADBXSRO-UHFFFAOYSA-N 280.279 3.321 0 50 CGAA biogenic Cc1cc(C(=O)c2ccccc2C(=O)O)ccc1F 405796 RFNUZPIMNJBZRN-UHFFFAOYSA-N 258.248 3.063 0 50 CGAA CC1=C[C@@H](C)C(=O)N(CCN2C[C@@H](C)CC2(C)C)C(C)=C1 2039342 CEDKAQMVBJYYBM-LSDHHAIUSA-N 290.451 3.435 0 50 CGAA O[C@]12CCCC[C@@H]1[C@@H](c1c(F)cccc1Cl)NCC2 4031359 VRKYTJBOOFTEQT-ONERCXAPSA-N 283.774 3.435 0 50 CGAA CC[C@@H](C)NCc1nc(-c2ccc(Cl)cc2)no1 4487198 JYVRTPJCFCWSIG-SECBINFHSA-N 265.744 3.278 0 50 CGAA CCC(CC)C(=O)Nc1cc(Cl)ccc1C(=O)O 4825474 GNIUZQPEAWVTBY-UHFFFAOYSA-N 269.728 3.413 0 50 CGAA CC[C@H](C)n1nccc1NC(=O)c1cccc2[nH]c(C)nc12 55271950 GCKUQOCBCBPABN-JTQLQIEISA-N 297.362 3.291 0 50 CGAA Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1 346359036 XUJXLZSNAWVRDI-UHFFFAOYSA-N 291.354 3.263 0 50 CGAA CCc1csc(Cn2cc([C@H](C)c3ccccc3)nn2)n1 67803353 FIMQBGKDLMXDND-GFCCVEGCSA-N 298.415 3.497 0 50 CGAA Fc1cccc(-c2noc3c2CN(CC2CC2)CC3)c1 67884126 NOIYBYJHAFOGKK-UHFFFAOYSA-N 272.323 3.249 0 50 CGAA Cc1ccc(OC2CCN(CCCC(=O)O)CC2)cc1C 172073872 KITYDKYCWIYIIV-UHFFFAOYSA-N 291.391 3.011 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc2c(ccn2CC(=O)O)c1 145599918 KVDXOUTWKPSLKF-UHFFFAOYSA-N 290.319 3.073 0 50 CGAA FC(F)(F)c1cc(-c2ccccc2)nc2ccnn12 2752160 IKHDDWSVJBNWKK-UHFFFAOYSA-N 263.222 3.415 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H](C)N(CCCC(=O)O)C1 151037090 VANHTFJPWGVERT-ZIAGYGMSSA-N 261.365 3.038 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CC[C@H](c2ccccc2)C1 131446710 FRMSGHRCEPHCHB-WBMJQRKESA-N 297.402 3.146 0 50 CGAA CCOC(=O)c1cnc2cc(F)c(OC)cc2c1Cl 71257123 LHJROYKZZLBEJA-UHFFFAOYSA-N 283.686 3.213 0 50 CGAA CC[C@@H]1CN(C(=O)c2cncc(F)c2)c2ccccc2O1 132145763 ZIXGEONJWFARRM-CYBMUJFWSA-N 286.306 3.039 0 50 CGAA O=C(Nc1ccccc1CN1CCCC1)C1CC=CC1 77736627 VRDCIEICKNEJFE-UHFFFAOYSA-N 270.376 3.187 0 50 CGAA Cc1c(N[C@H](C)c2ccsc2)cnn1[C@@H]1CCOC1 453323579 AYBIRCACUOARIL-ZWNOBZJWSA-N 277.393 3.388 0 50 CGAA Cc1ccc(-c2ccnc3nc(-c4ccncc4)nn23)cc1 71376123 SJGJXBSCMNURLB-UHFFFAOYSA-N 287.326 3.162 0 50 CGAA C[C@@H](NCc1ccccc1CN1CCCC1=O)C1CCC1 177899392 XJALHZGJDDVIEN-CQSZACIVSA-N 286.419 3.087 0 50 CGAA O=C(O)CC[C@]12CCC[C@@H]3CCC(=O)N(c4ccccc41)[C@H]32 229861553 RUCYNUSBBGZCDR-NXOUGTEYSA-N 299.370 3.098 0 50 CGAA COCc1cc(-c2ccc(C)c3ncccc23)ncn1 97636679 OCOMIBGQACIKRH-UHFFFAOYSA-N 265.316 3.147 0 50 CGAA C[C@@]12CC3CC(CN4CCOCC4)(C1)C[C@](C)(C3)C2 95531966 KKYFMJUEKBLGHW-HPZPOOBXSA-N 263.425 3.315 0 50 CGAA c1csc(CN2CC[C@H](n3cnc4c3CCCC4)C2)c1 299742446 JFMXBXRRGAENTD-ZDUSSCGKSA-N 287.432 3.270 0 50 CGAA CCc1nccn1C[C@@H](C)NC1(Cc2ccccc2)CC1 534661958 JABZGZJDIBDKQS-OAHLLOKOSA-N 283.419 3.199 0 50 CGAA c1cc(OC2CCNCC2)ccc1CN1CCCCCC1 299791732 FPQLHRWHMWNLIK-UHFFFAOYSA-N 288.435 3.193 0 50 CGAA Cc1ccc(Cl)c(NC(=O)NC[C@@H]2CCCCCN2)c1 299790839 CNWBYZQBVFKZDG-LBPRGKRZSA-N 295.814 3.302 0 50 CGAA Cc1ccc(CN2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 170091209 KZJXSWLXEQUSKZ-UHFFFAOYSA-N 298.317 3.103 0 50 CGAA CN(Cc1ccccc1)c1nnc(-c2ccccc2)n1C 170602582 KRORMQKJFMXMNQ-UHFFFAOYSA-N 278.359 3.119 0 50 CGAA Cc1ccnc(NC(=O)[C@H](Cc2ccccc2)C(C)C)n1 194652872 WTWYXTBJTBRHEP-OAHLLOKOSA-N 283.375 3.238 0 50 CGAA Cc1ccc2nc([C@@H]3CCCN3CCC3(O)CCC3)[nH]c2c1 577266721 GJTMMOQOVYSWBZ-INIZCTEOSA-N 299.418 3.313 0 50 CGAA CCOC(=O)[C@@H]1CCCN(Cc2ccc(SC)cc2)C1 236921 BAPJBXNYFMRBNC-CQSZACIVSA-N 293.432 3.184 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2ccccc2OC)c1 617660 XSTDEONBBDJYQY-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA Cc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1C 620685 BRULFBBFKIEOGC-UHFFFAOYSA-N 282.343 3.300 0 50 CGAA C[C@H]1SCCn2c(-c3ccc(Cl)s3)nnc21 1857691100 YZXGFBGPEXTLMJ-ZCFIWIBFSA-N 271.798 3.468 0 50 CGAA O=C(CCC(=O)c1ccccc1)N[C@@H]1CCc2ccccc21 398503 DGWMEAVNZHJPFF-QGZVFWFLSA-N 293.366 3.453 0 50 CGAA CCCc1[nH]ccc1C(=O)N(C)c1ccc(F)cc1 570623968 LFCUYMJYFMURPE-UHFFFAOYSA-N 260.312 3.383 0 50 CGAA O=C(O)[C@H]1CCCCN1Cc1csc(Cl)c1Cl 263441685 WQNUAFUBKOMKGT-MRVPVSSYSA-N 294.203 3.494 0 50 CGAA O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccco2)s1 449658 KDXFCUQWDMFZIN-CMDGGOBGSA-N 297.339 3.450 0 50 CGAA FC(F)(F)c1ccccc1CN1CCSCC1 55543402 LONYRYGRBDLCGP-UHFFFAOYSA-N 261.312 3.254 0 50 CGAA COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)OC2 869314 VXXAVHKVAFOVJY-UHFFFAOYSA-N 298.298 3.010 0 50 CGAA CCCCc1nnc2sc(-c3cccc(F)c3)nn12 11277913 XSKDKAMMHSPPDQ-UHFFFAOYSA-N 276.340 3.335 0 50 CGAA CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1O 13123038 GTTLQUWXZGMKGX-UHFFFAOYSA-N 283.736 3.346 0 50 CGAA CCCn1c(S[C@@H](C)C(=O)O)nc2ccccc21 169296299 BVZKCZSYSUOTBV-VIFPVBQESA-N 264.350 3.012 0 50 CGAA O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)C1CCC1 169755521 DBFOKFYIMPUGRV-UHFFFAOYSA-N 296.374 3.020 0 50 CGAA O=C(NCc1ccccc1)c1ccc(F)cc1Cl 6337467 LABDLZAMKXLRHZ-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA C[S@@](=O)C[C@@H](Nc1ccccc1)c1ccccc1 5487836 BFNJUDKCBAHQCU-QAPCUYQASA-N 259.374 3.218 0 50 CGAA CCCCCCNC(=O)[C@@H](C(=O)OCC)C1CCCCC1 4975476 XKCREEVJNKHWHT-HNNXBMFYSA-N 297.439 3.443 0 50 CGAA CCN(CS(=O)(=O)c1ccc(C)cc1)c1ccccc1 5311937 MIWCFKKHCXVMMN-UHFFFAOYSA-N 289.400 3.253 0 50 CGAA COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1OC 4488651 XWXMJRFOBHUTFJ-UHFFFAOYSA-N 297.358 3.339 0 50 CGAA COc1ccccc1-c1nnc2n1CCCCCC2 630952114 XSSYEJRPCFVDPM-UHFFFAOYSA-N 257.337 3.070 0 50 CGAA O=C(NC1([C@H]2CCCCO2)CC1)c1ccnc2ccccc12 906466931 YRGLXWHIPQOKCG-MRXNPFEDSA-N 296.370 3.066 0 50 CGAA CCC[C@H](NC(=O)c1ccncc1F)c1ccccc1 19791385 FWQAMQACZKYKLH-HNNXBMFYSA-N 272.323 3.492 0 50 CGAA Cc1cc(Cl)ccc1OCCN1C[C@H](C)O[C@@H](C)C1 20166829 CSAZFMJHJNPXNA-STQMWFEESA-N 283.799 3.136 0 50 CGAA Fc1cc(Cl)ccc1CN1CCO[C@@H](C2CC2)C1 437948507 BEOIJRIHLSZSFB-CQSZACIVSA-N 269.747 3.090 0 50 CGAA CCN(C(=O)Cc1cnccc1C)c1cc(Cl)ccn1 2325805771 VRPDZBBEQNYMMD-UHFFFAOYSA-N 289.766 3.034 0 50 CGAA CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1 128853 BNCBHEVASLYXPH-UHFFFAOYSA-N 259.261 3.039 0 50 CGAA CCCn1c(SCCC(=O)O)nc2ccccc21 175907 DOQZZECHRDHAMJ-UHFFFAOYSA-N 264.350 3.013 0 50 CGAA OC[C@@H]1CCCCN1Cc1ccc(Cl)cc1Cl 210137 NZONKVWNPDOGES-LBPRGKRZSA-N 274.191 3.340 0 50 CGAA COc1ccccc1CN1CCC(N2CCCCC2)CC1 243796 RBOOODXWOLPCQH-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA COc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 295241 WRPGXDXLQSWHIM-HOTGVXAUSA-N 267.328 3.437 0 50 CGAA Cc1ccc(CNC(=O)c2ccc(Br)o2)cc1 311609 WQTDTYVKDMOCCC-UHFFFAOYSA-N 294.148 3.281 0 50 CGAA COc1ccc(Nc2nc3ccccc3n2C)cc1 513009 LLGLGQPJEWTVEV-UHFFFAOYSA-N 253.305 3.326 0 50 CGAA C[C@H]1CCCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F 2772513 CRWSXDNNQRYHQO-LURJTMIESA-N 293.235 3.397 0 50 CGAA COC(=O)c1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 2774180 WKJFCDMOKUFFGZ-HUUCEWRRSA-N 295.338 3.215 0 50 CGAA CC(C)Oc1nccn2c(-c3ccccc3N(C)C)cnc12 2356164268 MIRPRAFQMNSFJH-UHFFFAOYSA-N 296.374 3.250 0 50 CGAA Cc1nc(-c2nnc3n2CC[C@H](c2ccccc2)CC3)co1 2356165500 BPPIYJGEGRPEFF-CQSZACIVSA-N 294.358 3.362 0 50 CGAA O[C@]12CCCC[C@H]1[C@@H](c1ccccc1Cl)NCC2 4951404 XONMKCZCHUOWRT-CFVMTHIKSA-N 265.784 3.296 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)c1nc2ccccc2s1 225143790 ZZZYFHOKTVNDJY-GMTAPVOTSA-N 274.389 3.472 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)c1ccc(CO)cc1 55060999 WCOSKYDWZYLRHB-RMKNXTFCSA-N 295.382 3.354 0 50 CGAA Cc1ccoc1C(=O)NCc1ccccc1-n1ccnc1C 67821217 MQWKAOLRGLISQY-UHFFFAOYSA-N 295.342 3.012 0 50 CGAA Cc1cc(NC(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)no1 252444193 OOGLTFOZIKXQHK-FRRDWIJNSA-N 277.368 3.463 0 50 CGAA Cc1cccc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1 374761 ZBSMMPBJJFTGME-GFCCVEGCSA-N 283.327 3.215 0 50 CGAA Cc1cc(N)nn1Cc1c(Cl)cccc1Cl 2537769 OXQFQKMBUFYKMI-UHFFFAOYSA-N 256.136 3.129 0 50 CGAA c1cc(-c2noc(C3C4CC5CC(C4)CC3C5)n2)ncn1 281437379 PTKYZKQOWLGYJH-UHFFFAOYSA-N 282.347 3.066 0 50 CGAA Cc1nn(-c2cccc(Cl)n2)c(C)c1Br 38537518 MOYUQSUBLGTDKL-UHFFFAOYSA-N 286.560 3.300 0 50 CGAA COc1cc(F)cc(-c2ccc(OC)c(C=O)c2)c1 312622816 JMEFZHNPAFNRII-UHFFFAOYSA-N 260.264 3.322 0 50 CGAA O=c1c(-c2cnc3ccccc3n2)coc2ccccc12 32578215 XUXWEFSZWWWUQE-UHFFFAOYSA-N 274.279 3.403 0 50 CGAA Cc1n[nH]c2c1[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2 35537776 QZYVHCCEWSDDLU-JTQLQIEISA-N 295.264 3.211 0 50 CGAA OCc1ccc(CN[C@H]2CC[C@@H](c3cccc(F)c3)C2)o1 239367136 AHRCGOTZFYQPFD-HIFRSBDPSA-N 289.350 3.337 0 50 CGAA CC(C)c1ccc(CC[C@@H]2CCS(=O)(=O)C2)cc1 82139132 LQTMJFFGLSPRJO-CQSZACIVSA-N 266.406 3.177 0 50 CGAA CC[C@@H](CC(=O)Nc1c(C)ccn(C)c1=O)c1ccccc1 176087250 TVGZVSUTVHZRNQ-AWEZNQCLSA-N 298.386 3.216 0 50 CGAA Cn1cccc(C(=O)NCCCNC(=O)C2(C3CCC3)CCC2)c1=O 160191190 FVMUQXZRZMYKKH-SFHVURJKSA-N 345.443 1.592 0 50 CGAA Clc1ccc2c(c1)CCN2c1ccnc(Cl)n1 44126619 FLTFTUZAFSCCMS-UHFFFAOYSA-N 266.131 3.478 0 50 CGAA Cc1nc(Cl)c2ccc(Br)cc2n1 41702498 UQGLZUPLSAZMLO-UHFFFAOYSA-N 257.518 3.354 0 50 CGAA COC[C@@H](NC(=O)c1cc2cc(F)ccc2s1)C1CC1 178889251 KPVVNLZKDGCRBF-GFCCVEGCSA-N 293.363 3.195 0 50 CGAA O=C(CCCSc1ccc(Cl)cc1)N1CCOCC1 42629181 QUVVVBNYIIYMPC-UHFFFAOYSA-N 299.823 3.071 0 50 CGAA Cc1nc(C)c(CC(=O)NCc2ccc(Cl)cc2)s1 40266189 XYOAZMRFUXNJDP-UHFFFAOYSA-N 294.807 3.272 0 50 CGAA Cc1ccc(-c2noc(-c3cccc(OC(C)C)c3)n2)nn1 91807947 QSJGUYDDOGTUDG-UHFFFAOYSA-N 296.330 3.289 0 50 CGAA c1csc(CN2CC3(CCOCC3)[C@@H]2C2CC2)c1 293547305 DNFSRJVDARGZCA-AWEZNQCLSA-N 263.406 3.139 0 50 CGAA Nc1cc(Br)c(OCc2ccccc2)cc1N 95217879 ZSVHIGYPPLXXAW-UHFFFAOYSA-N 293.164 3.193 0 50 CGAA O=S(=O)(c1ccccc1)[C@H]1C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1C2 247320111 LKNQFOGIPOTADW-CNBXADPUSA-N 298.407 3.371 0 50 CGAA C[C@H](NC[C@H](O)c1ccc(Cl)cc1)c1cccc(O)c1 181541904 KHRCGWMMODXFQU-ZBEGNZNMSA-N 291.778 3.430 0 50 CGAA Cc1ccc([C@@H](C)n2cnc3c(C)csc3c2=O)cn1 584903531 LSZNHAOXKSWPOI-LLVKDONJSA-N 285.372 3.079 0 50 CGAA Cn1nccc1CN1CCC[C@@H](c2ccc(Cl)cc2)C1 670437959 KOXGDFYCFVCHCE-CQSZACIVSA-N 289.810 3.453 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)C[C@@H]1CCOC(C)(C)C1 670444617 RSYCJSRGROKRHK-OAHLLOKOSA-N 293.455 3.096 0 50 CGAA Cc1nnc(CN2C[C@H]3CCCC[C@]32c2ccccc2)n1C 685939785 ZEPQNQYXNMHJBZ-AEFFLSMTSA-N 296.418 3.025 0 50 CGAA CCCC1(CCC)CCCN1C(=O)CCc1cnccn1 874626805 HWBMQRJGYDVAFF-UHFFFAOYSA-N 289.423 3.371 0 50 CGAA Cn1cccc1C(=O)Nc1ccccc1CN1CCCCC1 952964606 AWRLPFYSNDOVLZ-UHFFFAOYSA-N 297.402 3.263 0 50 CGAA O=C(c1ccc(F)cc1)c1ccc2c(c1)CCCO2 243943 DOXPZDQZYBELDP-UHFFFAOYSA-N 256.276 3.382 0 50 CGAA O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2cc(F)ccc2s1 170627252 OWBAEDTXZPTHCU-UTUOFQBUSA-N 291.347 3.090 0 50 CGAA CCCn1cc(N[C@H](C)Cc2ccccc2F)cn1 188355373 HMJPBMGOPUOLRH-GFCCVEGCSA-N 261.344 3.475 0 50 CGAA CCNc1cc(C)ccc1NC(=O)c1cscn1 191342099 ZTPHUERIMQHIBY-UHFFFAOYSA-N 261.350 3.136 0 50 CGAA C[C@@H]1CN(C2CCOCC2)CCN1[C@@H]1C=CCCCCC1 564548347 DKKBQOSQYHREHL-SJLPKXTDSA-N 292.467 3.060 0 50 CGAA OC1([C@@H]2CCCN2Cc2c(Cl)cccc2Cl)CC1 1772809866 GDUVQCFZOOICFB-ZDUSSCGKSA-N 286.202 3.483 0 50 CGAA CCc1nccn1C[C@@H](C)NCc1cc(F)c(F)cc1F 1506399903 RMFHSOXLKHKAAM-SNVBAGLBSA-N 297.324 3.041 0 50 CGAA CC(C)[C@@H](CNc1ncccc1Cl)N1CCCC1 1529104707 SIJYTNMKHWPXAP-CYBMUJFWSA-N 267.804 3.267 0 50 CGAA C[C@H]1CCCCN1CCCOC(=O)c1ccccc1 2034887 YQKAVWCGQQXBGW-AWEZNQCLSA-N 261.365 3.108 0 50 CGAA in-man Cc1cccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)c1 393583 HGOCUIVFSFVMKK-SUMWQHHRSA-N 289.375 3.461 0 50 CGAA CC[C@H](C)NS(=O)(=O)c1cc(C(C)C)ccc1C 11614042 VVLYRDBLOUYLBY-LBPRGKRZSA-N 269.410 3.195 0 50 CGAA Nc1cc(-c2ccccc2)nn1-c1ccccc1F 15442845 VMASRFMJSGJXEG-UHFFFAOYSA-N 253.280 3.261 0 50 CGAA Cc1cccc(OCCCCCN2CCOCC2)c1C 19595561 NTVZPFWOTXHCLQ-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA O=C(Oc1ccc2ccccc2c1Cl)N1CCOCC1 4279580 FETAMOVNKRIPDK-UHFFFAOYSA-N 291.734 3.324 0 50 CGAA CCNCCOc1c(Cl)cc(C)cc1Br 6702932 RTCIRGMTXMSLQE-UHFFFAOYSA-N 292.604 3.399 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccc(F)cc2)cc1 6727163 ZAGVTKMWHCDNGN-LBPRGKRZSA-N 287.334 3.254 0 50 CGAA C[C@@H](N)C(=O)N(C1CC1)[C@H](C)c1ccc2ccccc2c1 237444162 JRHLZCKNHGHUTM-CHWSQXEVSA-N 282.387 3.239 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1cnc2ccc(F)cc2c1 1875378692 JBXNJULTXQEWKY-KUHUBIRLSA-N 274.339 3.093 0 50 CGAA C[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]2[C@H]2CCCO2)CC(C)(C)C1 888099735 OJQCWXQDDFZMRY-XLWJZTARSA-N 279.424 3.133 0 50 CGAA CC(C)COc1ccc(C(C)(C)CNCCC(=O)O)cc1 1776003827 IEBLIHKTIXUPKB-UHFFFAOYSA-N 293.407 3.063 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC(=O)OC12CCCCC2 34607 IEQKPMKBKVGEOG-CYBMUJFWSA-N 287.359 3.200 0 50 CGAA Cc1ccc2c(N3C[C@@H](CO)C[C@@H]3C)ccnc2c1Cl 2325780671 GNZMJEXTQIEBLT-RYUDHWBXSA-N 290.794 3.404 0 50 CGAA Fc1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1 52783 BITFYXYDSVPGFA-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA COc1ccc2oc(=O)c(NC(=O)c3ccccc3)cc2c1 237692 WFLPEFXCDYMXTK-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA CC(=O)Nc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 341752 ABGKBDAXGKRMCJ-MRXNPFEDSA-N 297.383 3.342 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 361790 XNGBQMSUUXWTRG-UHFFFAOYSA-N 275.373 3.358 0 50 CGAA COc1cc2cc(C(=O)O)[nH]c2cc1OCc1ccccc1 402728 JMOOGCFXFNKYCS-UHFFFAOYSA-N 297.310 3.454 0 50 CGAA in-vitro CC(C)CC(=O)Nc1nnc(CCc2ccccc2)s1 439928 BLTZJGQRVYTAJD-UHFFFAOYSA-N 289.404 3.308 0 50 CGAA CCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1 441955 RXGQDXKNNITIOO-UHFFFAOYSA-N 267.332 3.172 0 50 CGAA Cc1cc(C)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1 467592 AMOBHRVPMMPJSK-UHFFFAOYSA-N 292.404 3.034 0 50 CGAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CCCO1 1052317 CTWQZHUOKQIYSP-AWEZNQCLSA-N 277.364 3.110 0 50 CGAA Cc1c(C(=O)N[C@@H](C)[C@H]2CCCO2)oc2ccccc12 1056002 DXTNETSUOYYIQX-WCQYABFASA-N 273.332 3.039 0 50 CGAA CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2 3959099 OVJROZBSCRSJQK-UHFFFAOYSA-N 297.376 3.372 0 50 CGAA aggregator COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 4243782 KHJJAYIZQBZPRW-UHFFFAOYSA-N 271.103 3.170 0 50 CGAA O=C(NCCc1ccccc1)Nc1ccccc1F 4539226 GQQSKDZOMKOMRL-UHFFFAOYSA-N 258.296 3.190 0 50 CGAA CCCCNC(=O)c1ccc(OCC)cc1OCC 6698282 IIJJPWNSMIOLDL-UHFFFAOYSA-N 265.353 3.014 0 50 CGAA COC(=O)C(C)(C)CNCc1cc2c(C)cc(C)cc2[nH]1 225410394 LMHVXCZLSXGMJQ-UHFFFAOYSA-N 288.391 3.074 0 50 CGAA O=S(=O)(c1ccccc1)N1[C@@H]2CC3=C(CCCC3)C[C@H]21 101042518 YGDGZKKGDDDIGB-HZPDHXFCSA-N 289.400 3.093 0 50 CGAA Cc1ccccc1[C@@]1(O)CCN(Cc2cccs2)C1 65396794 DOWUFGIJFJKUBL-MRXNPFEDSA-N 273.401 3.150 0 50 CGAA CCc1cc(CN(C)C(=O)c2cc3ccccc3n2C)on1 67947609 JABWPIWLHHXNRZ-UHFFFAOYSA-N 297.358 3.001 0 50 CGAA CC(C)=CC(=O)N1CCC(c2cc(C(C)C)n[nH]2)CC1 67742985 YONNXBBKYLAPGX-UHFFFAOYSA-N 275.396 3.205 0 50 CGAA Cn1nc(C(F)(F)F)c(C=O)c1Sc1ccccc1 2508501 YOKYVWZSLPWACA-UHFFFAOYSA-N 286.278 3.403 0 50 CGAA O=C(O)c1ccc(COc2ccc(F)cc2Cl)o1 2521381 AJBCBPJNKZWQPK-UHFFFAOYSA-N 270.643 3.349 0 50 CGAA COC[C@H]1CCN(Cc2ccc3cc(OC)ccc3c2)C1 216377388 LGHBLXWPTNOUDK-HNNXBMFYSA-N 285.387 3.317 0 50 CGAA CCCn1cc(C(=O)N2CCC[C@@H]2c2ccco2)c(C)n1 215847090 XFBZGOBGDRKARK-CQSZACIVSA-N 287.363 3.172 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)c2cn[nH]c2C)C1 172367252 DAAGYLCZMNHNRX-TZMCWYRMSA-N 283.375 3.045 0 50 CGAA C[C@@H](CCN1CCCn2cncc2C1)c1ccccc1 72143773 HNTCWAOUWAITFS-HNNXBMFYSA-N 269.392 3.283 0 50 CGAA COCCn1ccnc1CN(C)[C@@H]1CCCc2ccccc21 216404364 ZAUSGDQIFCHDPR-QGZVFWFLSA-N 299.418 3.039 0 50 CGAA COCCOC(=O)N1CCCC[C@@H]1CCc1ccccc1 72162609 REWBDAAPPUEZGY-MRXNPFEDSA-N 291.391 3.257 0 50 CGAA C[C@H](N[C@H](C)[C@H]1CCCO1)c1ncc(C(C)(C)C)o1 239722485 CCWKOWRGEQUGTL-GRYCIOLGSA-N 266.385 3.190 0 50 CGAA Fc1cc2ncc(NC[C@@H]3CCCSC3)nc2cc1F 340896215 LBGLQZOLNCWTCS-VIFPVBQESA-N 295.358 3.463 0 50 CGAA Cc1cccc(C(=O)C[C@H]2CCCC[C@H]2C(=O)O)c1 43879297 SHLLBHPKCWIMIB-TZMCWYRMSA-N 260.333 3.459 0 50 CGAA Cc1noc([C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2)n1 96165874 HRJUDBDKVWBVLK-CYBMUJFWSA-N 285.347 3.022 0 50 CGAA COC[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1F 95497784 LGHBIQAXTBBPOB-VIFPVBQESA-N 286.734 3.122 0 50 CGAA CCN(CC)CCC[C@H](C)NC(=O)Nc1ccc(C)nc1 96153431 XGGNRTPDIBRUHG-AWEZNQCLSA-N 292.427 3.022 0 50 CGAA O=C(NC[C@@H](c1ccccc1)N1CCCCC1)C1CC=CC1 584896218 LQSYGSAODYTTIF-SFHVURJKSA-N 298.430 3.296 0 50 CGAA Cc1onc(-c2cscc2Br)c1C(=O)O 675058066 VXJJLGIKWAYPHA-UHFFFAOYSA-N 288.122 3.172 0 50 CGAA NCC[C@H]1CN(C(=O)[C@@H]2CC23CCCC3)c2ccccc21 1342304181 YSLHMGUOEIOGSA-ZFWWWQNUSA-N 284.403 3.046 0 50 CGAA Cc1cc(SC[C@H]2CCCO2)nc(-c2ccccn2)n1 276832357 BEPSIJFLWYEYFY-GFCCVEGCSA-N 287.388 3.118 0 50 CGAA Fc1ccc2c(c1)[C@H](Nc1ncnc3ncccc13)CCO2 187099943 RWIHNMSBPYGERG-CYBMUJFWSA-N 296.305 3.100 0 50 CGAA CC(C)=CCNc1ccccc1N1CCC(CO)CC1 191972318 SCVKIAAJFLXYKM-UHFFFAOYSA-N 274.408 3.273 0 50 CGAA CC(C)Oc1ccc(N(C)C(=O)c2cc[nH]c2)cc1 192263242 ZGOUFBFAAHGTDB-UHFFFAOYSA-N 258.321 3.079 0 50 CGAA Cc1c(NC(=O)[C@@H]2CCCO[C@H]2C)cnn1C1CCCC1 192698276 XAPAQKLUIJLMRS-GXTWGEPZSA-N 291.395 3.060 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc3oc(C(=O)O)cc3c2)o1 562453356 DLVXOKXPVSRHAS-UHFFFAOYSA-N 299.282 3.214 0 50 CGAA Cc1cc(C(=O)N2CCc3ccccc3[C@H](C)C2)c(C)[nH]1 650773625 BADGPLWFFMIEPR-GFCCVEGCSA-N 282.387 3.434 0 50 CGAA CCC[C@@]1(C(=O)O)CCCN(C(=O)c2csc(C)c2)C1 91965065 VSIWCXYEHAOBNI-OAHLLOKOSA-N 295.404 3.164 0 50 CGAA OCCCSCc1cc(Cl)nc(C(F)(F)F)c1 1616034730 SNEBICVIKQAFCG-UHFFFAOYSA-N 285.718 3.369 0 50 CGAA CCOc1ccccc1CNc1ccc2c(c1)OCO2 570899 FIIUNLZEPSDULO-UHFFFAOYSA-N 271.316 3.426 0 50 CGAA Cc1cccc(N2CCC(Nc3cncc(C)n3)CC2)c1 1506404300 GUVVMWAUKDTBPO-UHFFFAOYSA-N 282.391 3.174 0 50 CGAA C[C@@H]1CCCN(C(=O)CC[C@@H](N)c2ccccc2)[C@@H]1C 221718047 PAXPEQXTVOMQTL-IIAWOOMASA-N 274.408 3.114 0 50 CGAA CC[C@@H](C)n1nc(C)cc1NC(=O)CCc1ccncc1 1529151263 AIKXOSYJMCAOAV-CYBMUJFWSA-N 286.379 3.129 0 50 CGAA CC(C)(NC(=O)c1ccccc1)c1nc2ccccc2o1 5284430 XOSYRIANPOUUKA-UHFFFAOYSA-N 280.327 3.493 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(OC)cc1C 13326285 GSBCGIALPOFPAO-UHFFFAOYSA-N 274.320 3.115 0 50 CGAA CCOC(=O)c1[nH]c2ccccc2c1Br 2597193 DRJWEOYWZOGNQU-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA in-vitro c1ccc2c(c1)CC[C@@H]2c1noc(CC[C@@H]2CCCNC2)n1 388088115 SQJAPOOCXKIJSB-BBRMVZONSA-N 297.402 3.080 0 50 CGAA COc1cc(-c2ccc(O[C@@H]3CCOC3)cc2)ccc1N 864534934 KLMLZGBCEQOFKG-OAHLLOKOSA-N 285.343 3.112 0 50 CGAA Cc1noc([C@H]2CCCN([C@H](C)c3ccccc3)C2)n1 249753481 FLUOIMYXPSUFKP-DOMZBBRYSA-N 271.364 3.319 0 50 CGAA CC(C)c1nc(CNC(=O)c2ccc(O)cc2F)cs1 163278014 GZJGAKRCWHINQT-UHFFFAOYSA-N 294.351 3.041 0 50 CGAA Cc1cc(N)cc(CNC(=O)Nc2cccc(F)c2F)c1 2332239404 QFTYAGSGBPUAIL-UHFFFAOYSA-N 291.301 3.177 0 50 CGAA COc1cc(OC)cc(C(=O)N2CCCc3ccccc32)c1 67848 YLEZRBGIZMCXGI-UHFFFAOYSA-N 297.354 3.297 0 50 CGAA COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1O 188097 FOALAHSBSSUICF-KRWDZBQOSA-N 294.354 3.117 0 50 CGAA Brc1ccccc1NCc1ccncc1 212650 HUJQOHJZSZOMAF-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA Cc1cccc(C)c1-n1cnc2ccccc2c1=O 281743 JUNCRMZGKMQMGG-UHFFFAOYSA-N 250.301 3.003 0 50 CGAA CC(C)C(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2C)c1 464690 RYOKIJKDWWZWGL-ZDUSSCGKSA-N 288.391 3.296 0 50 CGAA O=C(NC1C2CC3CC(C2)CC1C3)c1cccc(F)c1 470602 XHXWLJHLRXZLFN-UHFFFAOYSA-N 273.351 3.380 0 50 CGAA COc1ccc(CCNC(=O)c2cc(C)ccc2C)cc1 514779 GMNCVCFOOBYUIW-UHFFFAOYSA-N 283.371 3.285 0 50 CGAA CCc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 307733 QRRJDRYXRMQTNF-UHFFFAOYSA-N 275.373 3.358 0 50 CGAA C[C@H](NC(=O)CSC(=O)c1ccccc1)c1ccccc1 2751030 NYTPJIOIBBIUIK-ZDUSSCGKSA-N 299.395 3.437 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C[C@H](O)COc1ccc(Cl)cc1 4197760 VBRPHTQWMPRTIL-GUTXKFCHSA-N 297.826 3.343 0 50 CGAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(F)cc1 4953996 MNKTVZNCLDWPJO-ZSOIEALJSA-N 285.249 3.309 0 50 CGAA CCOC(=O)c1ccc2c(c1)nnn2[C@H](C)c1ccccc1 6668146 GHARTXAMIFBECI-GFCCVEGCSA-N 295.342 3.217 0 50 CGAA O=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)cc1Cl 6725858 LYCVTDVWQAZLPW-VIFPVBQESA-N 289.162 3.294 0 50 CGAA Cc1ccc(OCC(=O)N2CCCCCCC2)cc1C 6731025 XJDOCTJJBZFJGX-UHFFFAOYSA-N 275.392 3.475 0 50 CGAA CCC1(CNC(=O)CCn2c(C)nc3ccccc32)CC1 225402303 TYWVRERIFZRXGT-UHFFFAOYSA-N 285.391 3.041 0 50 CGAA Cc1ccc(C)c(CN(C)C[C@H](O)c2ccccc2)c1 23279887 OIVQWFBXVFYLNU-SFHVURJKSA-N 269.388 3.469 0 50 CGAA CC(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 65493780 GNNMCRMTMCPQRP-ZDUSSCGKSA-N 267.319 3.156 0 50 CGAA c1ccc2c(-c3n[nH]cc3CN3CCOCC3)cccc2c1 23340335 KAJINDPRUKAIKM-UHFFFAOYSA-N 293.370 3.062 0 50 CGAA CC1=C(Cc2cn(Cc3cc(C)[nH]n3)nn2)C(C)(C)CCC1 67973610 OXOQPEQABLUWBC-UHFFFAOYSA-N 299.422 3.427 0 50 CGAA COC(=O)c1cncnc1Oc1ccc2ccccc2c1 313314080 JCWFILGTSRLQAB-UHFFFAOYSA-N 280.283 3.209 0 50 CGAA CC(C)c1ccccc1O[C@H](C)C(=O)NCc1ccncc1 20489302 VRZOVDZHYYKRDH-CQSZACIVSA-N 298.386 3.289 0 50 CGAA C[C@@H]1CC[C@@H](n2cc(C(=O)C(F)(F)F)nn2)C[C@H]1C 251767285 KLZOCNBBHXRQIX-IWSPIJDZSA-N 275.274 3.020 0 50 CGAA Cc1cc(N)nn1Cc1ccc(Cl)c(Cl)c1 2537771 UCJCICNZPSJNLX-UHFFFAOYSA-N 256.136 3.129 0 50 CGAA O=C1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]2C1 4831217 LEXXFFUKMREIKL-VFVRVIDISA-N 294.398 3.456 0 50 CGAA biogenic CCC1(C(=O)NCc2cnc3ccccc3c2)CCOCC1 332477186 VHQIRMYEDJNYBU-UHFFFAOYSA-N 298.386 3.058 0 50 CGAA CC(C)(NC(=O)c1ccc2oc(O)nc2c1)c1ccccc1 362648318 LARRWIKSWPJZEN-UHFFFAOYSA-N 296.326 3.199 0 50 CGAA CN1CCCC[C@H]1CCN1CC[C@@H](Oc2ccccc2)C1 370495556 YYDJKCLQJGFDJT-FUHWJXTLSA-N 288.435 3.014 0 50 CGAA COC(=O)c1ccnc(SCc2ccccc2)c1 215963062 DZUAZEFSOORPEK-UHFFFAOYSA-N 259.330 3.161 0 50 CGAA Cc1cc(C)cc(-n2ccnc2-c2cnc(N(C)C)nc2)c1 71639228 NTEWTVXDPSQSIL-UHFFFAOYSA-N 293.374 3.012 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1n1c(O)nc2ccccc2c1=O 239654172 BMUITNONPMHCEL-UHIISALHSA-N 272.348 3.099 0 50 CGAA CC(C)[C@H](NS(=O)(=O)C1CC1)c1ccccc1Cl 173155131 APNSJVZECQSBDY-ZDUSSCGKSA-N 287.812 3.119 0 50 CGAA CCC(=O)O[C@@H](c1ccccc1)[C@@H]1CCN(CC)C1 71772201 BCQAFTMYJILPBS-ZBFHGGJFSA-N 261.365 3.023 0 50 CGAA CCc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)[nH]1 222525782 SVMJJHBOLTWGSP-ZDUSSCGKSA-N 286.350 3.346 0 50 CGAA C[C@@H](O)c1cccc(-c2cc3ccccc3n2C)n1 426530801 LPELGEOGJCPQEV-LLVKDONJSA-N 252.317 3.294 0 50 CGAA Cc1nc(O)cc(-c2ccccc2OCC(C)C)n1 426442851 HGCLFETTXGMQKU-UHFFFAOYSA-N 258.321 3.192 0 50 CGAA CC(=O)N(C)c1cccc(NCc2cnc(C3CC3)o2)c1 628193351 GJWHTNLTQCLPTE-UHFFFAOYSA-N 285.347 3.147 0 50 CGAA Cc1nc(C(C)C)sc1CNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 534587868 RULNZMOAZPXSSO-FRRDWIJNSA-N 290.432 3.403 0 50 CGAA COc1ccnc(-c2cccc([C@H](C)N3CCCC3)c2)n1 534639139 ADGBHLAKJMOIJT-ZDUSSCGKSA-N 283.375 3.309 0 50 CGAA CC(C)NC(=O)[C@@H]1CC(Cc2cccc3ccccc23)=NO1 299771107 SHUFDBYILZCRPR-KRWDZBQOSA-N 296.370 3.052 0 50 CGAA Cc1csc(CN(C)C(=O)[C@@H]2CCc3ccccc32)n1 584886265 HMGGTIGRXFQBRS-CQSZACIVSA-N 286.400 3.140 0 50 CGAA CCn1cncc1CN(C)CCSc1ccccc1 244691953 JLUVJSAKJFSSSC-UHFFFAOYSA-N 275.421 3.127 0 50 CGAA C[C@H](CO)CSCC(=O)C12CC3CC(CC(C3)C1)C2 170641677 RNDBKLIEYOUPSL-UWJCENJNSA-N 282.449 3.134 0 50 CGAA COc1cc(CNc2cccc3c2OCC[C@H]3O)ccc1C 194419140 LCWWFJPWUDEKNS-MRXNPFEDSA-N 299.370 3.432 0 50 CGAA Cc1ncsc1-c1ccc(CN[C@@H]2CCC[C@H]2O)cc1 657489807 XLHMFIQTXPMOEU-HUUCEWRRSA-N 288.416 3.122 0 50 CGAA COc1ccc(F)cc1-c1ccc(N(C)C(C)=O)cc1 1506413741 UXGFCZHASMICIY-UHFFFAOYSA-N 273.307 3.484 0 50 CGAA c1ccc(N2CC[C@H](NCCSc3ccccn3)C2)cc1 1506401660 FQQRVTPBHXQTOH-HNNXBMFYSA-N 299.443 3.042 0 50 CGAA CCc1c(C)noc1NC(=O)c1ccc(CSC)o1 1529168312 AANAVNRNWZFYCN-UHFFFAOYSA-N 280.349 3.254 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1ccc(Cl)cc1F 1875379633 SKCCCTNNCRPCSE-BZNIZROVSA-N 257.736 3.198 0 50 CGAA CCOC(=O)[C@H]1CCCN(Cc2cc(C)ccc2C)C1 4977930 NYKDMPGOAZBWMG-HNNXBMFYSA-N 275.392 3.079 0 50 CGAA CC[C@@]12C[C@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2 1772813889 ZOSHBCNKSJGMSF-YOEHRIQHSA-N 285.366 3.243 0 50 CGAA COc1cccc2c1OC[C@H](NCc1ccc(C)cc1)C2 15063739 AWROGUBVSNSTLG-MRXNPFEDSA-N 283.371 3.097 0 50 CGAA Fc1ccc(Br)cc1OC(F)(F)F 16159479 HGJNLJQEHOVQBB-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA CCCCOC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12 16638950 RKYOEGBQELZGNR-UHFFFAOYSA-N 279.723 3.138 0 50 CGAA O=C(O)C[C@@H]1CN(C(=O)CC2=CCCCC2)c2ccccc21 316525093 FSOHANPMBGGVPL-CQSZACIVSA-N 299.370 3.482 0 50 CGAA Cc1ccc(CNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 8844094 YZPXCWAAHPIBJY-UHFFFAOYSA-N 291.354 3.357 0 50 CGAA Cc1ncc(C(=O)NCc2ccc(C)s2)c(C(C)C)n1 265128325 JBODBTGLXULVSZ-UHFFFAOYSA-N 289.404 3.208 0 50 CGAA O=C(O)CC[C@@H]1CCCN(Cc2scnc2C2CC2)C1 901551678 IWDICEXAQMTZKB-NSHDSACASA-N 294.420 3.097 0 50 CGAA C=CC(=O)N(Cc1csc(C)c1)c1ccccc1CO 1875388485 CQFQXSJKYRCQTQ-UHFFFAOYSA-N 287.384 3.268 0 50 CGAA O[C@H]1CCC[C@]1(NCc1ccccc1)c1ccccc1 337410 SUUCMHHUDJQGKG-ROUUACIJSA-N 267.372 3.217 0 50 CGAA C[C@H](C(=O)NCc1ccco1)[C@H](C)c1ccc(F)cc1 2325771715 IOBGROLUYDXXJM-RYUDHWBXSA-N 275.323 3.475 0 50 CGAA Clc1cccc(-c2nnc(N3CCCCC3)o2)c1 891387803 FBPGYYXIWJFQNX-UHFFFAOYSA-N 263.728 3.380 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(N(C)C)cc1 30040 JRSQYODJLRYKPN-UHFFFAOYSA-N 284.359 3.404 0 50 CGAA Cc1ccc(CSc2nnnn2-c2ccccc2)cc1 36101 SQNSSQKKKHZPHE-UHFFFAOYSA-N 282.372 3.263 0 50 CGAA c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1 235510 IXEHZMUOBBZTNR-UHFFFAOYSA-N 262.316 3.224 0 50 CGAA Cc1nc2ccccc2n1C[C@H](O)COC1CCCCC1 243018 RJVNHGWLKNSOMW-AWEZNQCLSA-N 288.391 3.055 0 50 CGAA Cc1cccc(C)c1OCC(=O)Nc1ccc(N(C)C)cc1 251284 SKVNMVCOOUEMIQ-UHFFFAOYSA-N 298.386 3.387 0 50 CGAA CCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 262232 ULWYVIRCQIHATC-UHFFFAOYSA-N 267.288 3.238 0 50 CGAA C[C@H](Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1 276799 CDDBUVWBAJKCFP-OAHLLOKOSA-N 296.414 3.043 0 50 CGAA COc1ccccc1NC(=O)Nc1ccc(Cl)cn1 318933 HVSREMXCUGUVFV-UHFFFAOYSA-N 277.711 3.388 0 50 CGAA CCOc1cccc(NC(=O)Cc2cccs2)c1 476926 QAOJQSAMAWKLDW-UHFFFAOYSA-N 261.346 3.328 0 50 CGAA Cc1ccc(C)c(OCC(=O)N2CCc3ccccc3C2)c1 1460642 OMOFABUZJNIHOL-UHFFFAOYSA-N 295.382 3.267 0 50 CGAA CON(C(=O)c1cc(C)oc1C)C1CCCCC1 2001102 QTDRLOKFLJJHTG-UHFFFAOYSA-N 251.326 3.233 0 50 CGAA in-vitro O=C1[C@H](CCNc2ccccc2)C=NN1c1ccccc1 3998740 YZBPBADTGPBYED-CQSZACIVSA-N 279.343 3.137 0 50 CGAA CCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1 4275324 FEQFXWHNDZIOAD-UHFFFAOYSA-N 292.360 3.212 0 50 CGAA CC(=O)c1ccccc1NC(=O)c1ccc(C)cc1 6342671 LSBKVRMPZJRVPL-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA CCCN1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 6699874 PQXUWMBIBCWNLC-UHFFFAOYSA-N 295.814 3.208 0 50 CGAA c1ccc(CNc2cc(N3CCCCC3)ncn2)cc1 110110763 JEDAPDINJTUXMS-UHFFFAOYSA-N 268.364 3.079 0 50 CGAA C[C@H](Sc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101668380 XYJUEKGCWZFUHX-ABHRYQDASA-N 275.417 3.472 0 50 CGAA C[C@@H]1CCCCN1CCCn1cnc2ccccc21 20534446 LIFVNCMIGUWXRA-CQSZACIVSA-N 257.381 3.301 0 50 CGAA Cc1ccc(-c2nc([C@H]3CC(=O)N(C(C)C)C3)[nH]c2C)cc1 23380120 WKJTUCVLPACPRO-HNNXBMFYSA-N 297.402 3.418 0 50 CGAA C[C@@H](C(=O)O)n1cc(-c2cccc(C(F)(F)F)c2)cn1 67920156 PFMYPOMABNYWCA-QMMMGPOBSA-N 284.237 3.215 0 50 CGAA CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)o1 249695814 RNBLFCHVTMMGDK-VXGBXAGGSA-N 296.798 3.022 0 50 CGAA CCCc1nnc(S)n1-c1ccc(Cl)cc1 6391410 OYXBGSUWGDWEMZ-UHFFFAOYSA-N 253.758 3.162 0 50 CGAA CC(C)Oc1cccc(I)c1 42205498 YCYIKXQQIFRZHE-UHFFFAOYSA-N 262.090 3.078 0 50 CGAA in-vitro C[C@@H](NC(=O)N1Cc2ccccc2CO1)c1ccccc1 352966231 IRDDRNTZITWTMW-CYBMUJFWSA-N 282.343 3.405 0 50 CGAA CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 1542902 YPIQVCUJEKAZCP-UHFFFAOYSA-N 288.390 3.052 0 50 CGAA biogenic,in-man Fc1ccc(-c2noc([C@H]3CCCCO3)n2)cc1F 151659648 ROMPAGIGBWBXJT-LLVKDONJSA-N 266.247 3.256 0 50 CGAA C[C@@H](c1ccccc1Cl)N(C(=O)CCCN)C1CC1 153443521 ASTZKPSQGZQSIA-NSHDSACASA-N 280.799 3.131 0 50 CGAA Cc1nn(C)c(C)c1CCC(=O)N[C@H](C)C1CCCCC1 76505829 RFTOECHYQKPJAG-GFCCVEGCSA-N 291.439 3.055 0 50 CGAA O=C(c1ccco1)N1CCC(Oc2cccc(F)c2)CC1 77524943 SJLLJKWYVWPLSM-UHFFFAOYSA-N 289.306 3.102 0 50 CGAA CCc1cccc(OC2CN(C(=O)c3cccc(F)c3)C2)c1 82120544 QFOZJZIKZNPIPN-UHFFFAOYSA-N 299.345 3.292 0 50 CGAA CCc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)nn1C 426477540 IWOWGNNFJLOMBV-ZDUSSCGKSA-N 284.407 3.201 0 50 CGAA CCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccccc1 96028047 PPDJHSUBWBYLAS-SFHVURJKSA-N 295.382 3.177 0 50 CGAA CCOC(=O)Cc1ccc2ncc(Br)cc2c1 95950119 KTTPHGWODSSMFV-UHFFFAOYSA-N 294.148 3.103 0 50 CGAA CC1(C)CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 91624745 RGCRWVASZCVGSX-INIZCTEOSA-N 287.403 3.065 0 50 CGAA C[C@H](C[C@@H]1NCC[C@]2(O)CCCC[C@H]12)c1ccccc1 299872770 HIYCDSVCTRYFJH-NRSFXHEJSA-N 273.420 3.463 0 50 CGAA CCc1cc(C(=O)N[C@@H](CC)c2nc(C)c(C)s2)on1 823565619 RJYWCQDJMLSWEC-NSHDSACASA-N 293.392 3.191 0 50 CGAA Cc1cccc(-c2nc(C3CC3)nn2C(C)(C)C)n1 670437239 KPCRVQSDKTZZAC-UHFFFAOYSA-N 256.353 3.281 0 50 CGAA CC(=O)c1cccc(-c2cc(F)cc(C(=O)O)c2)c1 65350496 BHKFBSPXVATODO-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro CCOc1ccccc1C(=O)N[C@@H](C)c1cncs1 170605890 DOGKXWPFLLFHKR-JTQLQIEISA-N 276.361 3.033 0 50 CGAA CCCCN(CCCC)C(=O)Cc1ccnc(F)c1 408522277 GRJATFJPRJCITA-UHFFFAOYSA-N 266.360 3.192 0 50 CGAA Cc1[nH]c2ncnc(N[C@H](C)c3cccnc3)c2c1C 645097791 BFDCZMXSRHGFBG-LLVKDONJSA-N 267.336 3.143 0 50 CGAA CN(CCc1ccc(F)cc1)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 193882113 MCSSBAIVGCYRPB-DZKIICNBSA-N 273.351 3.039 0 50 CGAA Cc1cc(C)cc(CN=c2ccc(C(F)(F)F)n[nH]2)c1 583006831 YFNHHVMKSMWPMB-UHFFFAOYSA-N 281.281 3.146 0 50 CGAA COCC(C)(C)c1noc(-c2ccccc2Cl)n1 585120467 OWDDOOUAENDUTE-UHFFFAOYSA-N 266.728 3.314 0 50 CGAA Cc1ccnc(NC[C@@H]2CCCN(Cc3ccccc3)C2)n1 95386124 MWTJKDNEIIHITQ-KRWDZBQOSA-N 296.418 3.109 0 50 CGAA CC(C)c1nc([C@H]2CCCN2CC2(Cl)CC2)no1 1615589296 XEMVNGWDWAPDOM-SNVBAGLBSA-N 269.776 3.101 0 50 CGAA O=Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1 467595 TYJBCVDXMOFOSK-UHFFFAOYSA-N 290.702 3.430 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 128363 ZUCRTVYWBPSVBM-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA Cc1cc(N(C)CC(C)(C)CO)nc2ccc(F)cc12 1529120173 VVBAXSZPWMSENB-UHFFFAOYSA-N 276.355 3.137 0 50 CGAA Cc1cc(-c2ccc(C(=O)N(C)C)cc2)c(F)cc1O 1772712040 GJWAFKNRFVZCFV-UHFFFAOYSA-N 273.307 3.209 0 50 CGAA C[C@H](c1ccccc1[C@@H](O)c1ccccc1)N(C)C 5008638 LISUDWGNQOAYJR-DYVFJYSZSA-N 255.361 3.391 0 50 CGAA COc1ccc(C(=O)Nc2cccc(C)c2)c(OC)c1 5548262 BCLPFSCZDUVOEZ-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CC(C)(c1ccc(O)cc1)c1ccc(O)c(C(=O)O)c1 1716569 PMMUFDGWDXRPRQ-UHFFFAOYSA-N 272.300 3.122 0 50 CGAA in-vitro C=CC(=O)Nc1ccc(C(=O)N2CCCCC2(C)C)cc1 1875370115 BXZDSJMGKYRQIH-UHFFFAOYSA-N 286.375 3.216 0 50 CGAA CO[C@@H]1CCCN(Cc2ccc3c(c2)CCC3)CC1 363680957 ZLWMDKFDZXWJHF-QGZVFWFLSA-N 259.393 3.176 0 50 CGAA O=C(Cc1ccc(Br)cc1)Nc1ccccn1 30766 JCHAIRWDGKNROC-UHFFFAOYSA-N 291.148 3.025 0 50 CGAA Cc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1 50765 XYLOCXOBWQCFED-UHFFFAOYSA-N 287.388 3.133 0 50 CGAA COc1ccc(NC(=O)c2ccco2)cc1Cl 229329 CCJDZALEFFIEDB-UHFFFAOYSA-N 251.669 3.194 0 50 CGAA CCOC(=O)Nc1nnc(-c2ccc(C)cc2)s1 297259 NTBHJDLVYRRIKE-UHFFFAOYSA-N 263.322 3.082 0 50 CGAA Cc1ccc(OCc2nc(-c3ccccn3)no2)cc1 376876 PUNAQZOUQOWUQK-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA CCOC(=O)c1ccccc1CN1CCCSC1=S 392768 ADMQMUNDRXFJRB-UHFFFAOYSA-N 295.429 3.087 0 50 CGAA O=c1c2ccccc2ncn1CCNc1ccc(Cl)cc1 408123 PXXISZCIYWTHBG-UHFFFAOYSA-N 299.761 3.162 0 50 CGAA COc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 408592 JHYOTNMNHPINPL-UHFFFAOYSA-N 289.762 3.321 0 50 CGAA COc1cccc(NC(=S)NC2CCCCC2)c1 440238 QNQWIRGYICRCJE-UHFFFAOYSA-N 264.394 3.314 0 50 CGAA Cc1occc1C(=O)N[C@H](C)CCc1ccccc1 461349 ALPRXUCSNGBBNP-GFCCVEGCSA-N 257.333 3.339 0 50 CGAA Cc1ccc(OC[C@H](O)CN2C[C@@H](C)C[C@@H](C)C2)c(C)c1 2451813 QZSYUWQELBNZEE-HLLBOEOZSA-N 291.435 3.021 0 50 CGAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CC1 3257860 XBYAZRJWWNFALY-UHFFFAOYSA-N 294.713 3.335 0 50 CGAA Cc1ccn2cc(C3(c4ccccc4)CCNCC3)nc2c1 2356162186 AZARLSPFQFNYHH-UHFFFAOYSA-N 291.398 3.312 0 50 CGAA CCOc1ccccc1C(=O)N1CCCCCCC1 6741784 WXBGWAHZFHASHA-UHFFFAOYSA-N 261.365 3.492 0 50 CGAA CCCc1nnc2sc(-c3cccc(C)c3)nn12 6743824 OUTBCACKFJKEBK-UHFFFAOYSA-N 258.350 3.114 0 50 CGAA CC(=O)Nc1ccccc1OCCc1ccc2c(c1)CCO2 133861381 MSKXZTDEAHEFKU-UHFFFAOYSA-N 297.354 3.201 0 50 CGAA Cc1ccc(F)cc1NC(=O)CN1CCc2ccccc2C1 9996279 PDGGFUBGVQCNGY-UHFFFAOYSA-N 298.361 3.131 0 50 CGAA CCCCCN1CCC(Cn2cc(C3CC3)nn2)CC1 55254856 JYKDQKVQZPJNHH-UHFFFAOYSA-N 276.428 3.058 0 50 CGAA Cc1noc(Cl)c1CC(=O)N1CCC[C@@H](C(C)C)CC1 114699575 JOUZNCWOWHPIAP-GFCCVEGCSA-N 298.814 3.464 0 50 CGAA CN(CCc1cccs1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 248138517 SNUSJZDXGBPEMR-MGPQQGTHSA-N 265.422 3.036 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)n1nc(C)c(C)c1C 10155549 DFVDGONGWUOSHD-UHFFFAOYSA-N 292.766 3.489 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1ccc2c(c1)CCO2 67934333 IWQONYVPAWINEM-ZDUSSCGKSA-N 285.391 3.154 0 50 CGAA CSCCCn1ccnc1-c1ccc2nsnc2c1 65420959 WKTRBTJTBHNZGV-UHFFFAOYSA-N 290.417 3.308 0 50 CGAA CCc1c(C(=O)N2CC[C@@](C)(O)[C@@H](CC)C2)csc1C 67587119 PNVFUWXBCMCUQF-BLLLJJGKSA-N 295.448 3.242 0 50 CGAA CCn1cc(NC(=O)CC[C@@H](C)c2ccccc2)ccc1=O 137581474 LQMPIBNQMKZOOM-CQSZACIVSA-N 298.386 3.391 0 50 CGAA COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 57661 CNDZOPXQZSXGSK-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro O=C(NCc1ccc(-n2ccnc2)cc1)Nc1ccccc1 33359572 AIDWZQPFUVUGOO-UHFFFAOYSA-N 292.342 3.194 0 50 CGAA Fc1cccc([C@H]2CC[C@H](NCc3csnn3)C2)c1 253428031 GHONREJNYUWRHY-AAEUAGOBSA-N 277.368 3.103 0 50 CGAA Cc1ccc2oc(CN3CCN(C)[C@H](C)C3)c(C)c2c1 216050243 CLGCXEHNQYUHQE-CYBMUJFWSA-N 272.392 3.186 0 50 CGAA CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3)cc1 236678236 IIUNVTUNYHMEKR-UHFFFAOYSA-N 294.354 3.500 0 50 CGAA CCCc1cc(C(=O)OCC)c(C)c(CC)c1O 33640505 SYFISSPREJGILC-UHFFFAOYSA-N 250.338 3.392 0 50 CGAA O=C(Nc1ccccn1)N1CC=C(c2ccccc2F)C1 241810046 SCQXWYZHLXJBIP-UHFFFAOYSA-N 283.306 3.152 0 50 CGAA CC(C)c1ccc(C(=O)N2CC[C@H](C3CC3)C2)cn1 334410547 JUVCUIQKCRKGHB-AWEZNQCLSA-N 258.365 3.077 0 50 CGAA CCc1nc([C@H](C)N[C@H]2Cc3ccccc3[C@H]2O)cs1 241588359 PCJBNPGJYDJOQF-YNZJMPHRSA-N 288.416 3.014 0 50 CGAA CC(C)c1ncc(C(=O)N(C)[C@@H](C)c2ccccn2)s1 178936972 YKXQHRPLHWGROS-NSHDSACASA-N 289.404 3.495 0 50 CGAA COc1nc2ccccc2cc1-c1nc[nH]c2nccc1-2 426612452 BRLXMFWTZQDQCN-UHFFFAOYSA-N 276.299 3.133 0 50 CGAA Cc1ncn(C)c1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1 299787075 SVSYYIVBCCRVOS-JKSUJKDBSA-N 297.402 3.185 0 50 CGAA O=C(NC1(Cc2ccccc2)CC1)N1C[C@@H]2CCC[C@H]1C2 584894563 OZBSVRKLJZKWJH-CVEARBPZSA-N 284.403 3.346 0 50 CGAA CC(C)c1nc(I)c2ccccn12 68593462 GOSUUTYATJONBK-UHFFFAOYSA-N 286.116 3.062 0 50 CGAA in-vitro CCCCN(Cc1ccncc1)C(=O)CCc1ccncc1 952966192 DRAFTZUOTFIYHC-UHFFFAOYSA-N 297.402 3.238 0 50 CGAA Cc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1CC=CCC1 186108786 AWYMDKOGCOTYOJ-VIFPVBQESA-N 287.285 3.042 0 50 CGAA CC(C)[C@@H](CO)NCc1ncc(-c2cccc(Cl)c2)o1 170073680 MIPOESDVOSUHOW-CYBMUJFWSA-N 294.782 3.102 0 50 CGAA CC[C@@H](NCC1(C)OCCCO1)c1ccc(F)cc1 170612253 ZOLBTQGNAPSXBI-CQSZACIVSA-N 267.344 3.020 0 50 CGAA Fc1ccc2ncnc(N3CCC(c4ccon4)CC3)c2c1 664563889 ASKLPRCDRAIDLK-UHFFFAOYSA-N 298.321 3.141 0 50 CGAA CCN(C)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 583651882 USOUVLOUQADKBH-UHFFFAOYSA-N 298.342 3.093 0 50 CGAA COc1cccc([C@H]2CCCN2Cc2nc[nH]c2C)c1 216259964 CPLRQZQYGFIIRS-MRXNPFEDSA-N 271.364 3.064 0 50 CGAA O=[S@](Nc1ccccc1)c1ccc(Cl)cc1 5484390 GBJXBJOPDAAFBD-MRXNPFEDSA-N 251.738 3.475 0 50 CGAA Cc1ccc(CNCCc2ccc3c(c2)OCO3)c(C)c1 5538454 AMUBBYYRCYXCFM-UHFFFAOYSA-N 283.371 3.364 0 50 CGAA CCCCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 16602861 YEKFPRHKYZMGNJ-KBPBESRZSA-N 275.392 3.279 0 50 CGAA COC(=O)c1cc(F)cc(Cl)c1Br 162709866 QTHQQIXMCZWABA-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA CCCC[C@@H]1CN(c2ncc(Cl)cn2)C[C@H](C2CC2)O1 1857723387 DMEMSMNVHDAYBS-ZIAGYGMSSA-N 295.814 3.304 0 50 CGAA CCn1cc(C(=O)Nc2ccc(C)c(-c3ncco3)c2)cn1 127713663 CRTXDPPBLJKBNI-UHFFFAOYSA-N 296.330 3.119 0 50 CGAA Cn1ncc2c1CCC[C@@H]2NC(=O)[C@@H]1CCCC(C)(C)C1 336507739 QIMHXAOJTFELEH-OCCSQVGLSA-N 289.423 3.130 0 50 CGAA CC(C)(C)CC[C@@H](CO)NC(=O)[C@H]1CCCC(F)(F)C1 252491729 LRPZPMUDBQQJSI-RYUDHWBXSA-N 291.382 3.115 0 50 CGAA Cc1cc(C(F)(F)F)nc(Nc2cnn(C(C)(C)C)c2)n1 679821444 LBUXKBDGWRCNMD-UHFFFAOYSA-N 299.300 3.499 0 50 CGAA C[C@@H](OCc1ccncc1)c1nc(C(C)(C)C)no1 864091199 PHRQHWRPWUGPQU-SNVBAGLBSA-N 261.325 3.040 0 50 CGAA CC[S@](C)(=O)=NC(=O)C[C@@H](C)CCc1ccccc1 1875271137 AABWPFKTOMBQFD-DJJJIMSYSA-N 281.421 3.290 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1cnc2ccc(F)cc2c1 1875378694 JBXNJULTXQEWKY-LIRRHRJNSA-N 274.339 3.093 0 50 CGAA OCc1ccc(Br)cc1NCc1ccco1 309515611 RHRUEAHOTYTGKP-UHFFFAOYSA-N 282.137 3.147 0 50 CGAA Clc1ccc(SCCCCN2CCNCC2)cc1 20272555 HTWRVXQXRQFGJO-UHFFFAOYSA-N 284.856 3.118 0 50 CGAA Cc1noc(C)c1C(C)(C)C(=O)N[C@@H]1CCCC2(CC2)C1 888696947 YMCNXCNPTQXVBW-CYBMUJFWSA-N 290.407 3.408 0 50 CGAA COc1ccccc1[C@H](CCN)[C@H]1CCOC(C)(C)C1 206862 YSDNSMKWEDSRLY-UONOGXRCSA-N 277.408 3.333 0 50 CGAA biogenic CCc1cc2c(cc1C(=O)c1ccccc1)OCCO2 243957 CZNSWVGEQHOKTG-UHFFFAOYSA-N 268.312 3.251 0 50 CGAA O=C1Nc2c(c3ccccc3oc2=O)Nc2ccccc21 440727 WOYCASXTBCKGIE-UHFFFAOYSA-N 278.267 3.102 0 50 CGAA COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC 442641 QQNKFATVTKSVBV-UHFFFAOYSA-N 289.375 3.324 0 50 CGAA O=C(c1c(F)cccc1F)N1CCc2ccccc2C1 466079 DHOYFHYVFBVNAF-UHFFFAOYSA-N 273.282 3.163 0 50 CGAA Cc1cc(Nc2ccc(C)c(Cl)c2)n2ncnc2n1 1277863 RTSCALTTYNJQJH-UHFFFAOYSA-N 273.727 3.138 0 50 CGAA COc1cccc(NC(=O)Cc2cccc(F)c2)c1 2652571 VRDNPNCBJUVAKR-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA COc1ccc(Cl)c(-c2nc(C3CC3)n(C)n2)c1 2356153155 UVMTZHCPRKLEDX-UHFFFAOYSA-N 263.728 3.022 0 50 CGAA COc1cccc(CNc2ccc(N3CCOCC3)cc2)c1 4911776 CWBXHRQLWANEOE-UHFFFAOYSA-N 298.386 3.144 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN1CCCCCC1 6729845 AOSCCQSYRISTMC-UHFFFAOYSA-N 280.799 3.463 0 50 CGAA CCCc1nnc2sc(-c3ccccc3Cl)nn12 6742831 KXOJLAFPYQJTBL-UHFFFAOYSA-N 278.768 3.459 0 50 CGAA COc1cc(NC(=O)CC2CCCC2)cc(-n2cccn2)c1 225400379 RCDYRZHHJLKURE-UHFFFAOYSA-N 299.374 3.400 0 50 CGAA CCOc1ccccc1CN(C(=O)c1cccn1C)C1CC1 55199186 XDELILCKOSQDNC-UHFFFAOYSA-N 298.386 3.229 0 50 CGAA Fc1ccc(C(F)(F)F)cc1I 57861915 MYEWQVPSCXXERV-UHFFFAOYSA-N 289.997 3.449 0 50 CGAA CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1 20298639 MATDEBBCBMLXAG-UHFFFAOYSA-N 255.317 3.055 0 50 CGAA O=C(NCCOc1ccc(F)cc1)Nc1ccccc1 28989443 CSLKEDWKAXBRGO-UHFFFAOYSA-N 274.295 3.026 0 50 CGAA C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 252677979 BZELDBWQMOVAJW-VNQPRFMTSA-N 257.377 3.439 0 50 CGAA COC(=O)c1cnc(SCc2ccc(Cl)cc2)n1C 149804 QQUKBTKONLUXIU-UHFFFAOYSA-N 296.779 3.152 0 50 CGAA O=C(COc1cc(Cl)ccc1Cl)NC1CCCC1 371623 NUPRIDHSYSDEDW-UHFFFAOYSA-N 288.174 3.431 0 50 CGAA Cc1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cnc1N 32516137 VOOZMBUIGFDPFS-CQSZACIVSA-N 297.402 3.032 0 50 CGAA Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)O 3883527 BFXAECNYFBHUGT-UHFFFAOYSA-N 298.125 3.261 0 50 CGAA Cc1sc(C=O)cc1Cn1cnc2ccccc21 4343220 RJUCUCYKIWQQAC-UHFFFAOYSA-N 256.330 3.267 0 50 CGAA Cn1nccc1C(=O)N1CCC[C@@H]1c1ccccc1Cl 36621234 BHABUPPVSWVTPV-CYBMUJFWSA-N 289.766 3.051 0 50 CGAA CCN(Cc1ccc(F)c(OC)c1)Cc1cnn(CC)c1 215008038 PEUIZEKZSGOLRU-UHFFFAOYSA-N 291.370 3.073 0 50 CGAA O=C(Nc1cccc(Oc2cccnn2)c1)C1CCCC1 173172230 VHBYYWDHQORYDQ-UHFFFAOYSA-N 283.331 3.398 0 50 CGAA CC(C)(C)C1CC(C(=O)Nc2ncc(C3CC3)[nH]2)C1 334056245 VMYYXCJVQDJFRO-UHFFFAOYSA-N 261.369 3.298 0 50 CGAA C[C@@H]1C[C@H](c2cccc(F)c2)N(CCCC(=O)O)C1 173924418 UMZHPPXTGSDVGG-BXUZGUMPSA-N 265.328 3.073 0 50 CGAA O=C(O)[C@@H]1CC[C@H](C(=O)N(CC2CC2)C2CCCCC2)C1 263355854 WYHYWYHILPOFQL-UONOGXRCSA-N 293.407 3.059 0 50 CGAA CCn1nc(-c2ccc(C(F)(F)F)cc2)nc1N(C)C 426643079 XNRHMUAYBCNJTK-UHFFFAOYSA-N 284.285 3.050 0 50 CGAA CCC[C@@H](Nc1nccc(C(F)(F)F)n1)c1nccn1C 95383992 VMQJPGRXRWBONM-SECBINFHSA-N 299.300 3.182 0 50 CGAA CCN1CCCC[C@@H]1CNC/C=C/c1ccccc1 237068283 JXSIHRABHVESOT-VGMNTSGFSA-N 258.409 3.164 0 50 CGAA O=c1[nH]cc(C(F)(F)F)c2sc(Br)cc12 95935120 UHOADJDNWGVZRN-UHFFFAOYSA-N 298.083 3.371 0 50 CGAA CC(C)C(=O)N[C@@H](c1nc2ccccc2n1C)C(C)C 252490384 KSGOBBVDHFCJCH-CQSZACIVSA-N 273.380 3.043 0 50 CGAA Cc1cc(=NCC[C@@H]2CCCOC2)[nH]c2cc(F)ccc12 534659600 ARPZDSSUNHBDTK-ZDUSSCGKSA-N 288.366 3.333 0 50 CGAA COCCC[C@H]1CCCCN1C(=O)NC1CCCCC1 824385250 MPOJZOJCVBBRCH-OAHLLOKOSA-N 282.428 3.310 0 50 CGAA CCn1ccc2ccc(CN(C)C[C@@H]3CCOC3)cc21 823587780 BZYUZSZKGDKEIM-HNNXBMFYSA-N 272.392 3.130 0 50 CGAA COC(=O)c1cccc(-c2ccc(Cl)c(C(=O)O)c2)c1 65351521 IRBOSVRLRLPUMA-UHFFFAOYSA-N 290.702 3.492 0 50 CGAA in-vitro CC[C@H](NCc1cncc(F)c1)c1c(C)noc1C 170601195 KOCKPCKDBKFRCQ-ZDUSSCGKSA-N 263.316 3.066 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)NCC2(O)CCCCCC2)C1(C)C 170633111 MSAZSGBOMSTQMC-HUUCEWRRSA-N 293.451 3.426 0 50 CGAA CN(C)C(=O)c1ccc(Cl)cc1NCC[C@@H]1CCCO1 189615176 SEFGIYJZMMHYNF-LBPRGKRZSA-N 296.798 3.023 0 50 CGAA O=C1[C@H]2[C@@H](c3ccccc3)C[C@H]2CN1Cc1ccccc1 585138384 MAXSANMLXOHJCM-RCCFBDPRSA-N 277.367 3.449 0 50 CGAA Cc1nnc(NC[C@@H]2CCCN2C(C)C)c2ccccc12 1506422048 NUSTULOANHHARY-AWEZNQCLSA-N 284.407 3.223 0 50 CGAA CSc1ccc(CN(C)CCc2ccccn2)cc1 6667436 IACRQLBSMMHLDH-UHFFFAOYSA-N 272.417 3.478 0 50 CGAA CC[C@@H]1c2ccsc2CCN1C(=O)c1ccncc1F 125029874 HCOGUGPYTIVRSS-CYBMUJFWSA-N 290.363 3.432 0 50 CGAA O=C(c1cc(O)ccc1F)N1CC[C@H]1c1cccs1 1772804025 CWXHGBKVCQDHDW-LBPRGKRZSA-N 277.320 3.180 0 50 CGAA O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1 5848846 XMAAUITXMKFGNA-UHFFFAOYSA-N 290.775 3.467 0 50 CGAA Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C1=O 169616548 ATJANIVCESAREL-WZTLGTBRSA-N 281.355 3.005 0 50 CGAA O=C(O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1 156520 SBBQDUFLZGOASY-OWOJBTEDSA-N 268.268 3.253 0 50 CGAA in-vitro Cc1nnsc1CN1CCCCC[C@H]1C(F)(F)F 904217898 VJFJRASAXUHFQY-JTQLQIEISA-N 279.331 3.153 0 50 CGAA N[C@@H]1CCO[C@H]1c1cncc(-c2ccc(Cl)cc2F)c1 906206434 NENPFOGNDZHJKV-CABCVRRESA-N 292.741 3.330 0 50 CGAA C[C@@H]1c2c[nH]nc2CC[C@H]1C(=O)OCC1CC2(CCC2)C1 923228222 TWXBJRFIIXRDRJ-WCQYABFASA-N 288.391 3.199 0 50 CGAA C[C@@]1(c2ccc(F)cc2)C[C@H]1Nc1ncnc2c1CCC2 1875260737 LHLBENUVEPMDHU-WBVHZDCISA-N 283.350 3.247 0 50 CGAA CN1Cc2cccc(NCc3ccc(F)cc3F)c2C1=O 1875335261 YZWGKDKFVBSHFY-UHFFFAOYSA-N 288.297 3.163 0 50 CGAA c1cc(-c2cn[nH]c2)ccc1NCc1cn(C2CC2)cn1 1776006548 XLZLVBLXAUFQTP-UHFFFAOYSA-N 279.347 3.220 0 50 CGAA CCc1cnc(CN(C)Cc2ccc(C(=O)O)cc2)s1 263315372 HMTKNDZNCZMIKA-UHFFFAOYSA-N 290.388 3.036 0 50 CGAA Fc1cccc(Cl)c1CNC[C@H]1CCc2nccn2C1 275519097 KYRZTAGHPBALLP-LLVKDONJSA-N 293.773 3.028 0 50 CGAA CCn1cc(CN(C)[C@@H]2CCCc3ccccc32)cn1 72165646 BLLRKINQHFXBCV-QGZVFWFLSA-N 269.392 3.412 0 50 CGAA CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1 30107 PIBOADZKTZGTNI-UHFFFAOYSA-N 268.360 3.309 0 50 CGAA CO[C@@H]1CC[C@@H]1CC(=O)Nc1ccc(C2CC2)cc1 2325804804 RMPFGMPYHNKROM-UKRRQHHQSA-N 259.349 3.318 0 50 CGAA CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl 174 XYCMOTOFHFTUIU-JTQLQIEISA-N 292.206 3.121 0 50 CGAA in-man O=C(NC1CC1)c1sc2ccccc2c1Cl 35343 PCDXTTFCEPXRPZ-UHFFFAOYSA-N 251.738 3.447 0 50 CGAA CN(C)CCNc1nc(-c2ccccc2)nc2ccccc12 84056 AKRXOIHOWVDUBX-UHFFFAOYSA-N 292.386 3.270 0 50 CGAA CCOc1cccc(-c2nc3ccccc3c(=O)o2)c1 103988 AMCBEMSTJDDEIJ-UHFFFAOYSA-N 267.284 3.254 0 50 CGAA O=C(CSC1CCCCC1)NCc1ccccc1 149425 GHTCTXCYCGKYET-UHFFFAOYSA-N 263.406 3.369 0 50 CGAA CCOC(=O)c1ccc2nc(C)c3c(c2c1)O[C@H](C)C3 247895 LZZRUXBWUMXCNJ-SECBINFHSA-N 271.316 3.043 0 50 CGAA biogenic O=S(=O)(Nc1cccc2cccnc12)c1ccccc1 331998 FEBBZFJWAMUFPI-UHFFFAOYSA-N 284.340 3.036 0 50 CGAA Cc1ccccc1[C@H]1CC(=O)Nc2cc3c(cc21)OCO3 615847 TUGHOVUOMJMBCF-GFCCVEGCSA-N 281.311 3.198 0 50 CGAA O=S(=O)(Nc1ccnc2ccccc12)c1ccccc1 1512683 QBEKZXDGKLLPEB-UHFFFAOYSA-N 284.340 3.036 0 50 CGAA C[C@@H]1CCc2c(sc3nc(-c4ccco4)[nH]c(=O)c23)C1 3100285 VLCJMCQJWMQNEE-MRVPVSSYSA-N 286.356 3.369 0 50 CGAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1ccncc1 4820898 LIVPJLUIQXTICE-UHFFFAOYSA-N 284.212 3.492 0 50 CGAA CCCSc1ccccc1C(=O)NC[C@H]1CCCO1 6703027 BPHUYSPLVFUCHM-GFCCVEGCSA-N 279.405 3.098 0 50 CGAA CNc1cc(C)nc2c(-c3ccccc3Cl)cnn12 6759783 LVZVGJQVWZBZSO-UHFFFAOYSA-N 272.739 3.400 0 50 CGAA Cc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2 100490858 SGVVWOHWNFMJAG-UHFFFAOYSA-N 264.328 3.482 0 50 CGAA COCc1nc2nccc(-c3ccc4ccccc4c3)n2n1 57531079 AEAKSHIQMFPHMY-UHFFFAOYSA-N 290.326 3.091 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccncc2)[C@@H](C)C1 106985933 IGDBHRCWCSQGAE-INIZCTEOSA-N 281.403 3.101 0 50 CGAA CCOC(C[C@H]1C[C@H]2C=C[C@@]1(OC)CC2)OCC 104292657 KPBRKGSARDMUIS-GZBFAFLISA-N 254.370 3.147 0 50 CGAA Oc1ccc(-c2n[nH]cc2Oc2ccc(F)cc2)c(O)c1 100743504 NDQMXGNWDXOICO-UHFFFAOYSA-N 286.262 3.419 0 50 CGAA O=C(Cc1ccsc1)Nc1cc(C2CCCC2)[nH]n1 135692681 RKCCTQFBULBTKP-UHFFFAOYSA-N 275.377 3.310 0 50 CGAA CC[C@H](NC(=O)Cc1cc(F)ccc1C)c1ccccn1 67855548 OZNJEHFNQCALKV-HNNXBMFYSA-N 286.350 3.339 0 50 CGAA O=c1cc(O)c2ccc(OCc3ccccc3)cc2o1 3852230 FTPXRFMTZRSQSX-UHFFFAOYSA-N 268.268 3.078 0 50 CGAA biogenic,in-vitro OC[C@@H]1c2ccccc2CCN1C[C@@H]1C[C@H]1c1ccccc1 328594057 MGPNVSWYJUHNLV-YSIASYRMSA-N 293.410 3.382 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC(c3ccccc3F)=NO2)cc1 6738432 QDKOOQZPOAKYBS-INIZCTEOSA-N 298.317 3.266 0 50 CGAA COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 38264698 CGUGCZSRPDCLBT-KRWDZBQOSA-N 267.372 3.329 0 50 CGAA OC[C@H](Nc1cc(Cl)c2cc[nH]c2n1)c1ccccc1 72162499 SXNQAODSHMADNV-ZDUSSCGKSA-N 287.750 3.362 0 50 CGAA CC[C@@H](NC(=O)c1ccc2oc(O)nc2c1)C1CCCC1 456658816 LKBFRGACWZCWEV-GFCCVEGCSA-N 288.347 3.232 0 50 CGAA Cc1ccc(F)cc1CN[C@@H]1COCc2ccccc21 335640698 ZTYSNIPXRUANBO-QGZVFWFLSA-N 271.335 3.495 0 50 CGAA COCc1nc2ccc(NC(=O)c3ccccc3F)cc2[nH]1 44902587 LILWEQMTWCEDNU-UHFFFAOYSA-N 299.305 3.101 0 50 CGAA C/C(=C\c1ccc(F)cc1)C(=O)Nc1cccnc1 175683353 IMBMSKIQWHKPBL-PKNBQFBNSA-N 256.280 3.263 0 50 CGAA CCCc1ncc(-c2ccc([C@@H](C)N3CCOCC3)cc2)[nH]1 426734009 MBJUARGQFICQHG-CQSZACIVSA-N 299.418 3.422 0 50 CGAA Cc1noc(-c2ccccc2Br)c1C(=O)O 84197893 TZRBBAKNZJTNKU-UHFFFAOYSA-N 282.093 3.111 0 50 CGAA CC(=O)N(CC[C@@H](N)c1ccccc1)c1ccccc1C 96027831 WXJBFVODTRARIZ-QGZVFWFLSA-N 282.387 3.438 0 50 CGAA CC(C)CNC(=O)Nc1ccccc1C(F)(F)F 1640302 TYRRWDAHBDTMER-UHFFFAOYSA-N 260.259 3.483 0 50 CGAA O=C(O)c1c(-c2ccc(Br)o2)noc1C1CC1 675057333 BMVPWXTZQFYRNE-UHFFFAOYSA-N 298.092 3.273 0 50 CGAA CC(C)c1nnc(CN2C[C@H](C)[C@@H]2c2ccccc2)n1C 222085196 PYBXVHUTCHYDNS-XJKSGUPXSA-N 284.407 3.132 0 50 CGAA COC(=O)c1c(C)cc(Br)cc1Cl 85210446 KOVCJLYSMXZNDF-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA in-vitro Nc1ccc(Br)c(C(F)(F)F)c1F 94986195 AZBUGWKAHLMONU-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA in-vitro CCn1ccnc1[C@H]1OCCC[C@@H]1NC[C@@H]1CC=CCC1 190424186 RTNKUHDAFNYAAY-PMPSAXMXSA-N 289.423 3.069 0 50 CGAA C[C@H]1CN(CCc2ccc(F)c(F)c2)CC2(CCC2)O1 576515769 UGZWORUZHRSOON-LBPRGKRZSA-N 281.346 3.151 0 50 CGAA Cc1ccc(CNC(=O)/C=C/c2ccc(F)cc2)cc1 452784 RORBANZKFVIEMG-DHZHZOJOSA-N 269.319 3.464 0 50 CGAA O=C(Nc1cccc(Cl)c1)[C@@H](O)c1ccccc1 202063 CADMDMWOLUWICO-ZDUSSCGKSA-N 261.708 3.012 0 50 CGAA COc1ccc(CC(=O)N[C@@H](C)c2ccccc2OC)cc1 5510811 RHCVGQNZBXAVQH-ZDUSSCGKSA-N 299.370 3.124 0 50 CGAA CCN(Cc1ccccc1)Cc1ccc2c(c1)OCO2 16663041 UNOCIMASNUJPJX-UHFFFAOYSA-N 269.344 3.437 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1 283150 CANPECYEYBATAJ-RYUDHWBXSA-N 281.739 3.170 0 50 CGAA in-vitro C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccncc2)nc1 1875307214 XVLUUTVXBPSSDK-CZUORRHYSA-N 295.386 3.452 0 50 CGAA Cc1cc(O)nc2cc(C(=O)N3CC[C@H]3CC3CC3)ccc12 1875312060 GYSUBQVHKGBLSI-AWEZNQCLSA-N 296.370 3.263 0 50 CGAA Cc1cc(N2CCC[C@@H]2c2noc(C)n2)nc(C2CCC2)n1 892185938 OSRZSDUSKAVHIQ-CYBMUJFWSA-N 299.378 3.085 0 50 CGAA Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@@H](C)C[C@@H]2C)c1F 2325875133 HQICCUPUIFTPSN-FTYZYXLQSA-N 293.382 3.108 0 50 CGAA O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12 32772 WJKGSPGPHGBKRY-UHFFFAOYSA-N 273.675 3.214 0 50 CGAA biogenic,in-vitro CC(C)=CC(=O)Oc1ccc(Br)cc1 148996 RDOXILXISZRPFQ-UHFFFAOYSA-N 255.111 3.321 0 50 CGAA COc1cc(OC)cc(C(=O)OCc2ccc(F)cc2)c1 150904 PRJZKOMCGQHMEC-UHFFFAOYSA-N 290.290 3.200 0 50 CGAA biogenic,in-vitro Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1 189196 IUUPUVRMFSPLHC-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA O=C(NCc1ccccc1)c1ccc(OC2CSC2)cc1 198229 YGGWFFWEQZPJOG-UHFFFAOYSA-N 299.395 3.111 0 50 CGAA biogenic O=C(O)[C@@H]1CCN(Cc2cccc(Oc3ccccc3)c2)C1 223356458 JPRMMBFWAFWGOA-OAHLLOKOSA-N 297.354 3.385 0 50 CGAA COc1ccc(Cc2noc(-c3ccccc3)n2)cc1 443109 VIXRNUSLLFNSJI-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA CCC(=O)NC(=S)Nc1cccc(Cl)c1Cl 455673 QFMAKGNOXDVJKN-UHFFFAOYSA-N 277.176 3.216 0 50 CGAA Cc1cccc(Oc2ncc(Br)cn2)c1 1497347 YJJNAGZHAWGUEO-UHFFFAOYSA-N 265.110 3.340 0 50 CGAA Nc1cccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)c1 4046285 UCSSHFAELFZGBP-UHFFFAOYSA-N 294.402 3.317 0 50 CGAA CC(C)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 6731692 JPBSFKCPLKXKAU-STQMWFEESA-N 276.380 3.451 0 50 CGAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCCO1 9503160 VDECCDDHAYDKTA-JTQLQIEISA-N 293.672 3.476 0 50 CGAA Cn1cc([C@@H](CN)c2ccccc2)c2ccccc21 9696491 NBHVFWUDGJEAON-HNNXBMFYSA-N 250.345 3.269 0 50 CGAA O=C(NCCCn1ccnc1)Nc1cccc2ccccc12 100635138 SFQCQHCMFGPPMT-UHFFFAOYSA-N 294.358 3.248 0 50 CGAA Cc1nn(C)c(C)c1CN1CCC[C@@H](CC(F)(F)F)C1 420940969 FAUVIRFFLISGMS-LBPRGKRZSA-N 289.345 3.201 0 50 CGAA Cc1c(/C=C\c2cccc(CO)c2C)cccc1CO 33730475 KNIPQCXMHXQXKI-KTKRTIGZSA-N 268.356 3.458 0 50 CGAA CC(C)C(=O)c1ccc(-n2ncc3cccnc32)s1 65373221 XEVXFBQSIATDEN-UHFFFAOYSA-N 271.345 3.321 0 50 CGAA O=C(c1cnc[nH]1)N1CCC[C@@H](c2ccc(Cl)cc2)C1 219230447 HYGVFTHOXCVLRV-GFCCVEGCSA-N 289.766 3.083 0 50 CGAA c1ccc(-n2cc(-c3nc([C@H]4CCOC4)cs3)cn2)cc1 357741505 KYKDZJBAQYGABG-LBPRGKRZSA-N 297.383 3.500 0 50 CGAA COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 5733557 SQVXWIUVAILQRH-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA aggregator,biogenic,in-vitro c1ccc([C@H]2CCN(CCn3ccnc3C3CC3)C2)cc1 71762153 YRMPVXBMWDSYQN-KRWDZBQOSA-N 281.403 3.250 0 50 CGAA Cc1cnc(CN[C@@H]2CCOc3c(F)cccc32)s1 336214442 SIJVHQCIJYTJOK-GFCCVEGCSA-N 278.352 3.204 0 50 CGAA C[C@@H]1C[C@H](CN)CN1c1nc(-c2ccc(F)cc2)cs1 335010312 WUPKPOKTGIHKGY-GHMZBOCLSA-N 291.395 3.123 0 50 CGAA CN(C)c1ccccc1N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2 239761674 CKELABDGQVEAQP-APHBMKBZSA-N 272.392 3.122 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cnc4ccccc4n3)C[C@@H]2C1 222920721 RTBNMENGAVSEOZ-KGLIPLIRSA-N 293.370 3.058 0 50 CGAA CC1(C)CN(c2ccnc(CO)c2)C[C@@H]1c1ccccc1 426474488 YYIVGSZKUZCBAE-QGZVFWFLSA-N 282.387 3.204 0 50 CGAA CO[C@H](C)c1ccc(-c2cc(OC(C)C)nc(=N)[nH]2)cc1 426509292 FNIWCNUKVODPCP-LLVKDONJSA-N 287.363 3.051 0 50 CGAA CC(=O)c1cc(CN(C)Cc2cc(C3CC3)on2)cs1 97360192 CIYDAZNSUKYLAR-UHFFFAOYSA-N 290.388 3.448 0 50 CGAA CN1CCCC[C@H]1c1nc(-c2c[nH]c3ccccc23)nn1C 91365206 OZCSBIBAOOXIDC-HNNXBMFYSA-N 295.390 3.120 0 50 CGAA CN(C)C(=O)c1ccccc1-c1cccc(N(C)C)c1 96152863 YNDKIFFGLQLQHU-UHFFFAOYSA-N 268.360 3.121 0 50 CGAA CC[C@H](NC(=O)CCCCc1ccccc1)[C@H]1C[C@H](O)C1 244735113 NTCXPWNAPSLOAT-ULQDDVLXSA-N 289.419 3.065 0 50 CGAA Cc1cccnc1[C@@H](C)NC1CCN(Cc2ccco2)CC1 534661118 AKALYDRNYDXDOI-OAHLLOKOSA-N 299.418 3.298 0 50 CGAA Brc1ccc(-c2noc(C3CCC3)n2)cn1 725273424 AVMLYKRIHMZLKP-UHFFFAOYSA-N 280.125 3.162 0 50 CGAA Cc1cccc([C@H]2CCCN(Cc3cnc(C)cn3)C2)c1 670462520 ZZEJHAXZNDBVDZ-KRWDZBQOSA-N 281.403 3.473 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@H]1C[C@H]3CC[C@H]1O3)C2 241368062 MJTLELAWWQRNNF-KRKCSGGHSA-N 278.392 3.312 0 50 CGAA Cc1nn(C)c(C)c1CN(Cc1ccc(Cl)o1)C1CC1 952862807 QPBXXMYYBZCNCM-UHFFFAOYSA-N 293.798 3.448 0 50 CGAA O=C([C@@H]1CCCN(Cc2ccccc2)C1)C(F)(F)F 71790093 GAYNMYZCQZOPDY-GFCCVEGCSA-N 271.282 3.030 0 50 CGAA in-vitro CCc1ccc([C@@H]2CCCCN2c2nccn3cnnc23)o1 271341561 RPRXNAGPMBGMOD-ZDUSSCGKSA-N 297.362 3.011 0 50 CGAA COC(=O)c1cccc(-c2ccc(F)c(OC)c2)c1F 85477294 HVAVCEGCGIXFDJ-UHFFFAOYSA-N 278.254 3.427 0 50 CGAA in-vitro CN(C)C(=O)CCCSc1ccc2ccccc2n1 191475520 POMUCWXJOIMDLB-UHFFFAOYSA-N 274.389 3.195 0 50 CGAA Cc1ccc(C[C@]2(C)CCCN2c2ncc(C=O)cn2)cc1 1612678829 SWHQZEDYVLDOCW-SFHVURJKSA-N 295.386 3.199 0 50 CGAA CC(=O)Nc1cccc(N[C@@H]2CCC[C@@]23CCCO3)c1 1614994271 AQBUVXIDKSQMOS-HZPDHXFCSA-N 274.364 3.159 0 50 CGAA COc1cccc(CC[C@H]2CCCN(Cc3ncc[nH]3)C2)c1 12302422 UJATVKKRWIQFRV-MRXNPFEDSA-N 299.418 3.263 0 50 CGAA COc1ccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1 13011538 GPJPJOXGLUZBDH-FUNVUKJBSA-N 287.359 3.029 0 50 CGAA Cc1ccc(CCCNC(=O)c2cccs2)cc1 13673188 NWIIUWDATIFSNY-UHFFFAOYSA-N 259.374 3.419 0 50 CGAA OC(c1ccccc1)(c1ccccc1)c1ccncc1 18105410 MRHLFZXYRABVOZ-UHFFFAOYSA-N 261.324 3.366 0 50 CGAA Cc1ccc(-c2cnc(NC(=O)c3csc(C)n3)[nH]2)cc1 1875246880 DJIBTHMIERHJTO-UHFFFAOYSA-N 298.371 3.402 0 50 CGAA OC[C@@H](Cc1c[nH]c2ccccc12)NCc1cccc(F)c1 344316358 JXIDLMMPBUWDHH-MRXNPFEDSA-N 298.361 3.000 0 50 CGAA C=CC(=O)NCc1ccc(-c2ccccc2)cc1F 1875367418 VLPJBFXTHSGGTE-UHFFFAOYSA-N 255.292 3.295 0 50 CGAA CC[C@@H]1CCc2sc(C(=O)NC[C@@H]3CCCO3)cc2C1 13331139 YISPGWPXTZELSV-YPMHNXCESA-N 293.432 3.172 0 50 CGAA COC(=O)[C@@H](c1ccc(Br)cc1)C(C)C 41393001 YRCKHQQSBKSPKO-LLVKDONJSA-N 271.154 3.362 0 50 CGAA in-vitro COC[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 20534291 SXFZLGKZAJZCJZ-CQSZACIVSA-N 267.800 3.241 0 50 CGAA Cc1ccc(CN2CCC[C@@H]2c2cccnc2)cn1 335827126 JYEPQRKMQLQJME-MRXNPFEDSA-N 253.349 3.122 0 50 CGAA CC/C=C(\C)C(=O)N[C@@](C)(C(=O)O)c1ccc(Cl)cc1 2325812888 PMBPXCZYUHJPFL-HYJLXUOHSA-N 295.766 3.112 0 50 CGAA c1cc(CNC2CC3(CCCC3)C2)cc(-n2cncn2)c1 925094239 YKEUISPREHIWAZ-UHFFFAOYSA-N 282.391 3.080 0 50 CGAA O=c1c2ccccc2ncn1Cc1ccc(Cl)cc1 41698 AKRYEYOAOUPPMF-UHFFFAOYSA-N 270.719 3.098 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 101571 FUQGZYCGUCSWFE-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 127321 XXXCKIVSPGWSOF-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA Cc1cccc(NC(=O)CCOc2ccccc2)c1 133010 ZTRPHRRRLMHIKG-UHFFFAOYSA-N 255.317 3.403 0 50 CGAA COc1ccc(CC(=O)Nc2c(C)cccc2C)cc1 236496 FNUULASYJALMDB-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)c(C)c1C 310433 JNTUAFVOAGAQTJ-GFCCVEGCSA-N 281.421 3.175 0 50 CGAA COc1cc(C=O)ccc1OC(=O)Nc1ccccc1 369219 CSHKVIUVCDGJSE-UHFFFAOYSA-N 271.272 3.119 0 50 CGAA O=C(NCc1cccnc1)Nc1ccccc1Cl 396461 BYPMLXJTXCLBOI-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA in-vitro COc1cc(Cl)ccc1NC(=O)Oc1ccccn1 398406 CEPBTZGIFGTOLU-UHFFFAOYSA-N 278.695 3.355 0 50 CGAA NC(=O)N[C@H](CCc1ccccc1)c1ccccc1 438245 GAHGUTQKHNHYJG-OAHLLOKOSA-N 254.333 3.029 0 50 CGAA COc1cccc2cc(-c3cn4ccccc4n3)c(=O)oc12 457721 PMNIHCHKFYGJLM-UHFFFAOYSA-N 292.294 3.116 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(Br)c(N)c1 2599339 RFQBPWDUTRKBLH-UHFFFAOYSA-N 287.157 3.378 0 50 CGAA Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 4535350 VIEWYHPWSVCXAU-UHFFFAOYSA-N 270.376 3.424 0 50 CGAA Cc1nn(C)c(Cl)c1C(=O)Nc1cccc(Cl)c1 6068826 UYRHVNDOUDUUNX-UHFFFAOYSA-N 284.146 3.288 0 50 CGAA Cc1ccccc1CNC(=O)[C@@H](C)Oc1ccccc1 9314564 YCTVXNFEWIVQER-CQSZACIVSA-N 269.344 3.079 0 50 CGAA CCC1=NN(c2nc3ccccc3s2)C(=O)[C@@H]1C 112736732 ZVWWGCZUWSSUKA-MRVPVSSYSA-N 259.334 3.045 0 50 CGAA CCCOc1ccc(NC(=O)c2cnccn2)cc1Cl 55770342 XQKASMSMGHATNA-UHFFFAOYSA-N 291.738 3.171 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@](O)(CCCN1CCCC1)C2 102191569 RBCFBQRHJBHPCS-USXIJHARSA-N 265.441 3.440 0 50 CGAA COc1ccc(CNCc2ccccn2)cc1Cl 20928131 CPGCJOVQRYKFOU-UHFFFAOYSA-N 262.740 3.033 0 50 CGAA CCCC[C@H]1CCCN1Cc1ccc(O)c(C(=O)O)c1 67955393 NIQAFZBXVUNCFO-ZDUSSCGKSA-N 277.364 3.245 0 50 CGAA C[C@H](Cc1cccc(F)c1)NCCc1nc2ccccc2[nH]1 67783799 SLUBUZUZIBFZAA-CYBMUJFWSA-N 297.377 3.465 0 50 CGAA O[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 127817 ODJMJEOJZGQCCD-NSHDSACASA-N 266.138 3.300 0 50 CGAA biogenic CCSC[C@@H](C)NCc1nn(C)c2ccc(C)cc12 67756160 JRIPTHPGDVJVOR-GFCCVEGCSA-N 277.437 3.113 0 50 CGAA CCOc1ccccc1NC(=O)c1c(Cl)cnn1CC 2764534 FDNYDBYKIIMIIV-UHFFFAOYSA-N 293.754 3.207 0 50 CGAA Clc1ncc(CSc2nnc(C3CC3)[nH]2)s1 151377371 VSDCYIFCGKAZRM-UHFFFAOYSA-N 272.786 3.084 0 50 CGAA Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1 72441251 HXSMUMCUXZSHGC-UHFFFAOYSA-N 268.242 3.130 0 50 CGAA FC(F)Oc1cccc(CN2CC(c3ccccn3)C2)c1 72149473 APOCYVTYSWGHBT-UHFFFAOYSA-N 290.313 3.282 0 50 CGAA CC(C)(C)c1cc(CNc2ccc3cc[nH]c3n2)[nH]n1 72162058 MTZXIXCWUOOVSW-UHFFFAOYSA-N 269.352 3.196 0 50 CGAA c1ccc(-n2cnc(CNC3CCC4(CC3)CC4)n2)cc1 339580731 HZXNIRNZRHKDMH-UHFFFAOYSA-N 282.391 3.080 0 50 CGAA FC(F)c1cnc(N2CCC[C@H]2c2cccnc2)nc1 450231894 UZYYHPYFGCUTFQ-LBPRGKRZSA-N 276.290 3.151 0 50 CGAA Cc1nn(C)c(Cl)c1C(=O)c1ccc(Cl)cc1 71771651 SRYQLBCINQBPOF-UHFFFAOYSA-N 269.131 3.266 0 50 CGAA C[C@H]1CCC[C@H](C(=O)Nc2nc(O)c3ccccc3n2)C1 607490257 QNTJMMLGBMXBEB-QWRGUYRKSA-N 285.347 3.100 0 50 CGAA CCC[C@H](CC(=O)O)NC(=O)c1c(C)cccc1Cl 222843827 FPIYSEWPYAYKMZ-SNVBAGLBSA-N 283.755 3.022 0 50 CGAA CC(C)N(C(=O)c1ccccc1-c1cnsn1)C(C)C 426494280 MUXXXNXDFSQGNV-UHFFFAOYSA-N 289.404 3.464 0 50 CGAA O=C(NCCCC[C@@H]1CCCO1)c1nccc2ccccc12 426493312 VKSGDJRRGHBVSA-OAHLLOKOSA-N 298.386 3.314 0 50 CGAA CC(C)CCOc1cc(N)c(N)cc1Br 95217878 AHRMBBODVQVPLE-UHFFFAOYSA-N 273.174 3.038 0 50 CGAA c1cc(CN2CCOC3(CCCC3)C2)cc(-n2cccn2)c1 93588833 ITOLIVRLOPIBIY-UHFFFAOYSA-N 297.402 3.017 0 50 CGAA Cc1nc([C@H](C)N(C)CCn2cc(Cl)cn2)c(C)s1 244795652 RKVZNOZCBRAZHG-VIFPVBQESA-N 298.843 3.303 0 50 CGAA CC(C)c1noc([C@@H]2CCCN(Cc3nccs3)C2)n1 244899493 ZKSRQODBRXTZFV-LLVKDONJSA-N 292.408 3.029 0 50 CGAA C1=C2[C@@H]3[C@H]4[C@H](CC[C@H]4[C@H]4C5=CO[C@H]6CC[C@H]7[C@@H]2[C@@H]([C@@H]5[C@H]67)[C@@H]34)O1 253588609 KFTCRDYZESCENC-IXKXWANFSA-N 294.394 3.356 0 50 CGAA Cc1ccoc1C(=O)N1CC[C@H](Oc2cccc(F)c2)C1 183679468 PMBNGDGIIDUCOL-AWEZNQCLSA-N 289.306 3.021 0 50 CGAA C[C@@](O)(Cc1nc(-c2ccccc2)no1)c1ccccc1 184360014 XYMSENZDVZGGQQ-QGZVFWFLSA-N 280.327 3.187 0 50 CGAA Cc1cc(C)c(CNC(=O)c2cccn2C(C)C)cn1 456830689 DFPNJQVYUPYIGO-UHFFFAOYSA-N 271.364 3.011 0 50 CGAA Cc1ccc(NC(=O)c2ccoc2)cc1NC(=O)C(C)C 827621861 UREQMDRUNZUCAO-UHFFFAOYSA-N 286.331 3.435 0 50 CGAA C/C=C/c1nc(-c2ccc(N3CCCCC3)nc2)no1 685943503 RWTRDUADBMWVOT-QHHAFSJGSA-N 270.336 3.155 0 50 CGAA CN(C)C(=O)c1ccc(COC2CCCCC2)cc1 170604746 UEUYOBFIHIKOQK-UHFFFAOYSA-N 261.365 3.238 0 50 CGAA C[C@H](Cn1cccn1)Nc1ccnc2c(F)cccc12 170608301 ZKPQWMFKVVTTEP-LLVKDONJSA-N 270.311 3.071 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](Oc2cccc(N)c2)C1 95831082 UWRYMAUCFQPCQK-CQSZACIVSA-N 292.379 3.047 0 50 CGAA in-vitro c1cnc(Oc2cccc(OCC[C@H]3CCCO3)c2)nc1 189268642 BAPBYZSNJKTIAT-CYBMUJFWSA-N 286.331 3.217 0 50 CGAA CCC(CC)C(=O)N1CCC[C@@H]1C[C@H](O)c1ccco1 193133220 UCRBNFSOMXJEAB-KGLIPLIRSA-N 279.380 3.130 0 50 CGAA O=C1c2cc(Br)ccc2C[C@H]1C(F)(F)F 199919856 FZGCITLVNHKUNW-MRVPVSSYSA-N 279.055 3.366 0 50 CGAA CO[C@@H](COc1cccc(-c2nnco2)c1)C1CCCC1 663947444 PGDPYRTVYVWCHB-HNNXBMFYSA-N 288.347 3.321 0 50 CGAA COc1cccc(OC)c1-c1cccc2nc(C)cn12 1239671711 LCOSCZSIQLLBLU-UHFFFAOYSA-N 268.316 3.327 0 50 CGAA Cc1nc(NC(=O)c2ncoc2-c2ccccc2)oc1C 1629747845 MAAGQQPDQVZBGY-UHFFFAOYSA-N 283.287 3.199 0 50 CGAA CSc1ccc(CN(C)CCCn2cccn2)cc1 215174041 SUASDHOSOSHURZ-UHFFFAOYSA-N 275.421 3.127 0 50 CGAA CSc1cccc(CN(C(=O)[C@H](O)C(C)C)C(C)C)c1 1506428861 RANSHDCIHLFJJS-OAHLLOKOSA-N 295.448 3.162 0 50 CGAA Cc1nnc(N(C)CC[C@@H](C)N2CCCC2)c2ccccc12 1529195925 QUVYURJVJKZIJI-CQSZACIVSA-N 298.434 3.249 0 50 CGAA O=C(CC(=O)c1cc(Cl)ccc1O)c1ccco1 100355811 LMGFQWWBKXCHKR-UHFFFAOYSA-N 264.664 3.094 0 50 CGAA CO[C@H]1CCCC[C@@H]1NCCc1c[nH]c2ccccc12 4891773 KJHFHAALQQNXMP-IRXDYDNUSA-N 272.392 3.258 0 50 CGAA O=C(CCC1CCCC1)Nc1ccc2[nH]ncc2c1 6700543 UUZPZYSCNQZZSJ-UHFFFAOYSA-N 257.337 3.472 0 50 CGAA CCC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 5207036 DYSCTYPIDNOFOL-MRXNPFEDSA-N 293.370 3.373 0 50 CGAA Cc1ccccc1CNCCc1ccc2c(c1)OCO2 5620256 XWYIJVJOGXCWTK-UHFFFAOYSA-N 269.344 3.056 0 50 CGAA Clc1ccccc1-c1cnn(C2CCNCC2)c1 12359736 RRRIXLCXVVGUTG-UHFFFAOYSA-N 261.756 3.128 0 50 CGAA CN(C(=S)Nc1ccccc1)c1ccc(O)cc1 16217138 AUAKDOWRIPDVJS-UHFFFAOYSA-N 258.346 3.225 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)Nc1nc(C)c(C)s1 16426504 UNSAIJILMJUYDC-NSHDSACASA-N 290.388 3.474 0 50 CGAA C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)O 19485003 PAHDKKWQQCMHID-SSDOTTSWSA-N 267.737 3.453 0 50 CGAA Cc1onc(-c2ccccc2)c1CN(C)CCc1cn[nH]c1 19741391 WJRQQLLMUJGITM-UHFFFAOYSA-N 296.374 3.048 0 50 CGAA CCc1cc2c(N[C@@H](C(=O)O)[C@@H](C)CC)ncnc2s1 250182 XRXOIZMFNAHUGR-GZMMTYOYSA-N 293.392 3.165 0 50 CGAA Cc1ccc(C(=O)N2CC3(CCCCC3)[C@@H]2C(C)C)nn1 334809676 LZIJNNGHVYBVHZ-HNNXBMFYSA-N 287.407 3.216 0 50 CGAA CC[C@@H]1CN(c2nc3ccccc3s2)CC[C@]1(C)O 248170912 RWVHBJSSQARLGI-ABAIWWIYSA-N 276.405 3.284 0 50 CGAA CC(C)[C@@H]1OCC[C@H]1c1nc(-c2ccsc2)no1 252496534 PKSMLYQRCVVRDN-MNOVXSKESA-N 264.350 3.327 0 50 CGAA C[C@H]1CN(Cc2cc(C(=O)O)ccc2Cl)CC(C)(C)O1 568639948 WSZAFPAXPYHJGD-JTQLQIEISA-N 297.782 3.038 0 50 CGAA CN[C@H](CC(C)(C)C)C(=O)N[C@H](c1ccccc1)C1CC1 387623821 CPVGCLHACHUMGY-HZPDHXFCSA-N 288.435 3.278 0 50 CGAA CO[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1C(C)C 1875274278 BPUOOPPSVLWVTG-HZPDHXFCSA-N 275.392 3.241 0 50 CGAA CSc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1 20095113 NMOYUUIGZCVPBP-UHFFFAOYSA-N 285.372 3.190 0 50 CGAA C[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]2[C@@H]2CCCO2)CC(C)(C)C1 888099732 OJQCWXQDDFZMRY-KHMAMNHCSA-N 279.424 3.133 0 50 CGAA c1n[nH]cc1CCN1CCC[C@H](C2CCCCC2)C1 252502139 UMYDNGRKTWNFQY-INIZCTEOSA-N 261.413 3.245 0 50 CGAA CCc1ccc(CN(C)Cc2cncn2C2CC2)cc1 252509647 YSYYUMMBPGGKEZ-UHFFFAOYSA-N 269.392 3.412 0 50 CGAA O=c1cc[nH]c2ccc(-c3ccncc3Cl)cc12 2325854924 AFEDXCDWLHSHKV-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA O=Cc1nc(-c2ccccc2Cl)n2ccccc12 65120 WLNJXLNGLGIZDE-UHFFFAOYSA-N 256.692 3.467 0 50 CGAA COc1ccc(-c2nnc(OC)c3ccccc23)cc1 188663 CGFVAJWBMKHQEV-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA Cc1cccc(Cn2c(C=O)nc3ccccc32)c1 572710 VMYASVUGSQKMAK-UHFFFAOYSA-N 250.301 3.206 0 50 CGAA CCc1ccc(Nc2nc(CC(=O)O)cs2)cc1 874114 DNYORVIFCGZITF-UHFFFAOYSA-N 262.334 3.076 0 50 CGAA CN(C)c1ccc(-c2ccnc(N3C[C@@H]4CCC[C@@H]43)n2)cc1 2356155467 IIHIEIQBMCFXPG-YOEHRIQHSA-N 294.402 3.198 0 50 CGAA O=NNc1nc2ccccc2n1Cc1ccccc1 3876412 AEBATSBJPQQUKI-UHFFFAOYSA-N 252.277 3.178 0 50 CGAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1 3908410 LMYJMGMGHUALSD-UHFFFAOYSA-N 296.282 3.390 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)n1 4310092 CECUITDCUYXLTC-UHFFFAOYSA-N 299.399 3.134 0 50 CGAA O[C@]1(c2ccccc2)CCC[C@H](N2CCCCC2)C1 4828144 NYYZELOAEDIUSR-DLBZAZTESA-N 259.393 3.303 0 50 CGAA CC(C)C(=O)Nc1ccccc1NC(=O)c1ccco1 4842848 KFNDATSJECHGBT-UHFFFAOYSA-N 272.304 3.126 0 50 CGAA O=C(NCc1ccccc1F)c1cccc(Cl)c1 6260709 RIIKKVLECBCNSD-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA CCOc1cccc(C(=O)Nc2cccc(C(=O)O)c2C)c1 6746797 QOEGYXGYUUHKPH-UHFFFAOYSA-N 299.326 3.344 0 50 CGAA CCCCC(=O)C1C(=O)CC(c2ccccc2)CC1=O 100319413 VPUGOQQTICEAJR-UHFFFAOYSA-N 272.344 3.078 0 50 CGAA COc1cccc(CCn2ccnc2-c2ccccn2)c1 67714076 GEKQJLUECOOKNC-UHFFFAOYSA-N 279.343 3.196 0 50 CGAA CCOc1ccc(-c2c[nH]c(-c3[nH]cnc3C)n2)cc1 67714363 TYSTTXUJLGVQAC-UHFFFAOYSA-N 268.320 3.174 0 50 CGAA C[C@H](Oc1ccccc1/C=C/c1ccccc1)C(N)=O 65452072 RZFUAQSMEOUAGM-YLSINNKHSA-N 267.328 3.110 0 50 CGAA O[C@@H]1C[C@H](c2cccc(F)c2)N(c2ccncc2Cl)C1 281836102 YCFSTFXNGUBPCY-IUODEOHRSA-N 292.741 3.186 0 50 CGAA Cc1nc(CNC(=O)CCCCc2ccccc2)cs1 215557318 VOJWXFKMJITEDL-UHFFFAOYSA-N 288.416 3.481 0 50 CGAA Cc1nc(C2(NCCSC3CCCCC3)CCC2)no1 252509364 YMDVTQZSDIMLMW-UHFFFAOYSA-N 295.452 3.413 0 50 CGAA O=C(C1CCC1)N1CCC[C@H](COc2cccc(F)c2)C1 77387329 YHFLDRBNGQANIG-ZDUSSCGKSA-N 291.366 3.243 0 50 CGAA CN(C(=O)N1CCC[C@H]1c1cccnc1)C1CCCC1 335922180 FTPCZYLCDVGCEQ-HNNXBMFYSA-N 273.380 3.213 0 50 CGAA CCc1nccc(CN2CCCC[C@@H]2c2ccccn2)n1 215586020 IWKKHYBQHJEYKO-MRXNPFEDSA-N 282.391 3.161 0 50 CGAA C[C@@H]1CCN(Cc2cnn(C)c2)c2ccccc2S1 130681973 COQAGGAZWDLMTE-GFCCVEGCSA-N 273.405 3.311 0 50 CGAA COc1cccc(-c2ccnc3nc(-c4ccco4)nn23)c1 71384817 ZPEWFMMCCVQMRI-UHFFFAOYSA-N 292.298 3.060 0 50 CGAA c1ccc(-c2nccn2[C@H]2COC3(CCCC3)C2)nc1 82096815 YSJXOIXJKQOSPS-CYBMUJFWSA-N 269.348 3.219 0 50 CGAA Cc1c(C(=O)N2CCCC[C@@H]2c2nccs2)ccn1C 195224896 NWQOYZYDFWJELC-CYBMUJFWSA-N 289.404 3.157 0 50 CGAA CNC(=O)c1ccc(-c2cccc([C@@H](C)OC)c2)o1 426470961 WMKQDJBNTTXAJK-SNVBAGLBSA-N 259.305 3.014 0 50 CGAA CCCCOc1cc(F)ccc1-c1nc(C)n(C)n1 426411192 CRYYIKZHVWURBK-UHFFFAOYSA-N 263.316 3.109 0 50 CGAA O[C@H](CN1CCCCC1)C1(c2ccccc2)CCCC1 96028041 QPZCZYBNZLGGJY-QGZVFWFLSA-N 273.420 3.345 0 50 CGAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc3nccn3c2)C1 91321850 FPGWAVWNWSRKMA-RDTXWAMCSA-N 297.402 3.375 0 50 CGAA CC(C)c1noc([C@H]2CCCN(Cc3nccs3)C2)n1 244899494 ZKSRQODBRXTZFV-NSHDSACASA-N 292.408 3.029 0 50 CGAA CC(C)c1cc(CN2CC(Oc3ccccc3F)C2)no1 244574815 CRXRORNEGDDCAP-UHFFFAOYSA-N 290.338 3.200 0 50 CGAA Clc1nccc2c(I)cccc12 238522284 FWTSURVEHDDGAU-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA Fc1cnccc1-c1csc([C@H]2CCCO2)n1 408522959 FMFRLZBXTJUUPF-LLVKDONJSA-N 250.298 3.196 0 50 CGAA Cc1cnccc1N1CCC(OC2CCCC2)CC1 192549805 IHIVYPIQCTULTP-UHFFFAOYSA-N 260.381 3.318 0 50 CGAA CCC[C@H](Nc1ncnc2onc(C)c12)c1ccccn1 669651588 USZQEOCYHNCPOK-LBPRGKRZSA-N 283.335 3.275 0 50 CGAA Cc1ncsc1CN[C@@H]1CCC[C@H]1Cc1ccccn1 585093626 PJXNLNYCZUQSAL-DZGCQCFKSA-N 287.432 3.348 0 50 CGAA OCCCc1cn(Cc2c(Cl)cccc2Cl)cn1 1615549192 GULVLPYMRBVFHH-UHFFFAOYSA-N 285.174 3.163 0 50 CGAA Cc1conc1Cc1noc([C@@H](C)c2cccs2)n1 1616041266 MXPZWMLHYUVJIW-VIFPVBQESA-N 275.333 3.170 0 50 CGAA CC(C)c1cc(C(=O)NC2(C3CC3)CCCCC2)n(C)n1 1875357845 YWNTUKBIGWIZJO-UHFFFAOYSA-N 289.423 3.386 0 50 CGAA CCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 13569400 URDWSXGCGXEDLE-UHFFFAOYSA-N 282.756 3.398 0 50 CGAA O=C(Nc1ccccc1F)c1c(F)cccc1F 14494382 RFHHKXIJMGILJC-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CC(C)Cc1cc(C(=O)N2Cc3ccccc3[C@@H]2C)n[nH]1 1857526991 ADPYXPHWGGYBKR-LBPRGKRZSA-N 283.375 3.325 0 50 CGAA CN(CCC[C@@H]1CCCO1)c1cnc2ccccc2n1 1857666253 XNHSIPXSFJAWQM-CYBMUJFWSA-N 271.364 3.025 0 50 CGAA COCC1(c2nc(-c3cc(F)c(F)c(F)c3)no2)CCC1 241653297 PTYRXEFUEMUUJZ-UHFFFAOYSA-N 298.264 3.222 0 50 CGAA C[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 12661493 YEGMPKMZVATEJJ-OAUYIBNBSA-N 277.408 3.173 0 50 CGAA biogenic COc1cccnc1CN1CC(C)(C)[C@H]1c1ccncc1 1875299835 XWTULRSPVHCUKC-MRXNPFEDSA-N 283.375 3.068 0 50 CGAA Cc1[nH]nc(C(F)(F)F)c1-c1cc(F)c(O)c(F)c1 1875361185 TUXQZSSSCHKYBY-UHFFFAOYSA-N 278.180 3.388 0 50 CGAA Cc1cnnc(-c2ccc([C@@H](C)N(C)C)cc2)c1C 2100539708 VFRMLDCMEFESIA-CYBMUJFWSA-N 255.365 3.383 0 50 CGAA Cc1cc(C)cc(N2C(=O)c3ccccc3C2=O)c1 65912 QRYFDLJSGLUOCO-UHFFFAOYSA-N 251.285 3.104 0 50 CGAA CCc1ccc(-c2csc3nc[nH]c(=O)c23)cc1 131699 WHHHTWYBGBQPMP-UHFFFAOYSA-N 256.330 3.214 0 50 CGAA O=C(Nc1ccc(F)c(F)c1)c1cccc(F)c1 302820 WJZZTSIUQVVVEE-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C 314492 AIPGCMWCXBZZQF-UHFFFAOYSA-N 283.283 3.193 0 50 CGAA CCOc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 383691 JSMTXPQUZWIFQU-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA COc1ccc(NC(=O)N[C@H]2CCC[C@H](C)C2)cc1 406472 UOJKCGAMCWFZMU-AAEUAGOBSA-N 262.353 3.395 0 50 CGAA Cc1cc(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1 1615109 NBYNEQBMCUMTLI-UHFFFAOYSA-N 279.339 3.408 0 50 CGAA Cn1c(S)nnc1-c1ccc(Cl)c(Cl)c1 2388320 QCGPGOVIOSTXGK-UHFFFAOYSA-N 260.149 3.078 0 50 CGAA Cc1ccc(CNCc2ccc3c(c2)OCO3)cc1 2477902 ZVNDYCMEZPKSHC-UHFFFAOYSA-N 255.317 3.014 0 50 CGAA Cc1ccc2c(Nc3ncc(C)c(N(C)C)n3)cccc2n1 2356137479 ZTWZMOHLSXWGNT-UHFFFAOYSA-N 293.374 3.451 0 50 CGAA CN(C)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 2750811 SXZIQUCLTKXTBR-DLBZAZTESA-N 280.371 3.495 0 50 CGAA Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(C)(C)C2 2864366 GCTUMFXVJCJTRC-UHFFFAOYSA-N 263.337 3.043 0 50 CGAA Cc1c(OC(=O)C2CC2)ccc2c3c(c(=O)oc12)CCCC3 2867993 HAKBORMSCLQSIG-UHFFFAOYSA-N 298.338 3.296 0 50 CGAA COc1nccn2c(-c3ccc([C@H](C)N(C)C)cc3)cnc12 2356154371 SMBPGHUNJURVMO-LBPRGKRZSA-N 296.374 3.028 0 50 CGAA COc1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1 4858659 MXQARDYJPQWDHU-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)c(C)c1 6699677 CTCXHIOWEXIMSB-UHFFFAOYSA-N 297.326 3.382 0 50 CGAA O=C(Nc1cccc(Cl)c1)c1ccc(-n2cnnc2)cc1 6703687 GPZLPWNRTLPMFB-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1cccc(C)c1 6703936 UDFJMWRTZVGOKG-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA COc1ccc(CNC(=O)Nc2cccc(F)c2)cc1 6731082 NTYJQENWQAVVIR-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA CCCCc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 6741490 MLGVTFXBWUZHRU-HNNXBMFYSA-N 276.380 3.330 0 50 CGAA CCCCNC(=O)COc1ccc2[nH]c(C)c(C)c2c1 225451921 AEFZUNBKFYLGSC-UHFFFAOYSA-N 274.364 3.080 0 50 CGAA FC(F)(F)c1cccc(C2=CSC3=NCCN23)c1 102193878 ONGZHBDWMDTLJQ-UHFFFAOYSA-N 270.279 3.422 0 50 CGAA COC(=O)c1ccc(OC(F)(F)F)c(Cl)c1 2540208 UXOMTZKOKUQMPT-UHFFFAOYSA-N 254.591 3.025 0 50 CGAA COc1ccc2ncc(Cl)c(Br)c2n1 66327950 XZFOYBCRHMSKFH-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA O=C(Cn1ccc2ccc(F)cc21)Nc1ccccc1O 20716154 KFDYDXCFUTTWCL-UHFFFAOYSA-N 284.290 3.125 0 50 CGAA Cc1ccc(CN(C)C(=O)c2onc3ccccc23)o1 67981662 NQHJSCXPOYPWES-UHFFFAOYSA-N 270.288 3.001 0 50 CGAA Fc1cccc2c(NCc3ccsc3)ncnc12 252499285 RYGHSBBJENBQAZ-UHFFFAOYSA-N 259.309 3.443 0 50 CGAA CCCCc1nnc(NC(=O)N2CCC=C(C)C2)s1 281119180 SCGLXCPIZSKJBY-UHFFFAOYSA-N 280.397 3.065 0 50 CGAA O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1 359759 YSSBJODGIYRAMI-IRXDYDNUSA-N 259.393 3.170 0 50 CGAA biogenic,in-man CCn1nc(C)c(/C=C/C(=O)Nc2ccc(F)cc2)c1C 356028 NVXHSVWHPZQPAN-MDZDMXLPSA-N 287.338 3.311 0 50 CGAA CCC(=O)c1c(NCc2ccccc2)cc(C)oc1=O 1430490 YDGQXVINDHNGRX-UHFFFAOYSA-N 271.316 3.153 0 50 CGAA CC(C)c1cc(C(=O)N2C[C@H](C)CCC[C@@H]2C)no1 122717948 LXBVICLRAYKCDM-NEPJUHHUSA-N 264.369 3.449 0 50 CGAA O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1 3173766 YSSBJODGIYRAMI-DLBZAZTESA-N 259.393 3.170 0 50 CGAA biogenic,in-man CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N1CCCC1=O 154944580 ZVCJBGXBFXGBBU-OAHLLOKOSA-N 288.391 3.150 0 50 CGAA COc1ccc(CN(C)[C@@H](C)c2ccon2)c(C)c1C 215138137 KOCWCEKMWUCLDB-ZDUSSCGKSA-N 274.364 3.493 0 50 CGAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1ccsc1=N 334157862 NSLWXJIHDXIEGQ-AGIUHOORSA-N 296.436 3.033 0 50 CGAA c1csc(CCCc2nn3c(C4CC4)nnc3s2)c1 71767695 HWTDCFGVQZVESE-UHFFFAOYSA-N 290.417 3.300 0 50 CGAA CC(=O)N[C@H](c1nc(-c2ccccc2)no1)C1CCCC1 284948043 BFMVQYQSUMUAQQ-AWEZNQCLSA-N 285.347 3.104 0 50 CGAA CCOC(=O)c1cnc2ccc(Cl)cc2c1NC 40175704 YETBYHQTSOKQSP-UHFFFAOYSA-N 264.712 3.107 0 50 CGAA CCN1CCC(N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)CC1 139076412 NTDKUAPDVCYCER-WBVHZDCISA-N 264.457 3.371 0 50 CGAA CCc1cc(CN(C)c2nc(C)nc3ccsc23)on1 91859188 ZMDKWKVTSUPNSM-UHFFFAOYSA-N 288.376 3.187 0 50 CGAA CCCn1nc(-c2ccc(C)o2)nc1[C@H](CC)OC 96133140 FWXIARRONOTHCG-NSHDSACASA-N 263.341 3.354 0 50 CGAA C[C@@H](Cc1cnccn1)N(C)Cc1c(F)cccc1Cl 97654115 MTEQQFSHDURGOI-NSHDSACASA-N 293.773 3.332 0 50 CGAA Cc1ccccc1C[n+]1cnn(Cc2ccccc2Cl)c1 252491219 LJFYQESBNOOOTH-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA COC(=O)Cc1c(Cl)ccc(Cl)c1OC(F)F 263624391 QAWBBNYJLVEHDA-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA CC(C)C[C@@H](C(=O)Nc1ccc(O)cc1)n1cccc1 575444031 RYAHLSFMFDICDA-HNNXBMFYSA-N 272.348 3.420 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1ccc(-c2cnco2)cc1 952976496 SKENJBUVQJATAU-AWEZNQCLSA-N 268.316 3.132 0 50 CGAA COc1cccc(C)c1C(=O)NCc1cc(C(C)C)on1 952965859 FUABCFILTOXICB-UHFFFAOYSA-N 288.347 3.045 0 50 CGAA O=C(NC1CCC(O)(c2ccccc2)CC1)C1=CCCCC1 275384466 BQBRRWSUXZHULT-UHFFFAOYSA-N 299.414 3.433 0 50 CGAA Cc1nc(CC2CC2)sc1C(=O)N1CCc2cnccc21 188837735 RANZEJUQCLUWKE-UHFFFAOYSA-N 299.399 3.002 0 50 CGAA O=C(c1ccc(C2CC2)cc1)N1CCC[C@H]([C@H]2CCNC2)C1 662524109 VFVHVCRIQITQNT-ROUUACIJSA-N 298.430 3.026 0 50 CGAA Clc1ccccc1-c1nc(C2CSC2)no1 585120398 LOGAYIITTPDUNM-UHFFFAOYSA-N 252.726 3.220 0 50 CGAA Brc1cnc(Oc2ccccc2)nc1 1497341 ZFECRMYYOMVREH-UHFFFAOYSA-N 251.083 3.031 0 50 CGAA in-vitro FC(F)(F)c1[nH]nc(C2CC2)c1Br 261506757 ASNRMLCPPUFBJH-UHFFFAOYSA-N 255.037 3.068 0 50 CGAA in-vitro CCc1cc(C(=O)N[C@@H](C)c2ccncc2)cs1 16580440 GWTHZFRFZKOSML-JTQLQIEISA-N 260.362 3.197 0 50 CGAA FC1(F)CCCN(c2cnccc2Br)C1 169725547 SVBXILVVGAJRQD-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA O[C@@H](/C=C/c1ccccc1)[C@H](O)/C=C/c1ccccc1 393710 AVIIWHKOUNFPIY-UCKSJYCHSA-N 266.340 3.135 0 50 CGAA in-vitro COc1cncc(-c2cnc3cc(F)ccc3c2)c1 1239928514 GENZPRYIIPTLBI-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA Clc1ccc(-c2ccc([C@@H]3COCCN3)cc2)cn1 863678831 DPPFINTZGHSAOP-AWEZNQCLSA-N 274.751 3.063 0 50 CGAA C=CC(=O)N(C)[C@@H](COC)c1cccc(C(F)(F)F)c1 1875366004 OHRUEUKMVXJAIZ-LBPRGKRZSA-N 287.281 3.037 0 50 CGAA Cc1noc(-c2ccccc2NC(=O)c2cccs2)n1 22461599 OFNBVDBFRMDOFK-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA C[C@@H](C(=O)O[C@H]1CCC2(COC2)C1)c1cccc(F)c1 2325799535 GAUVFRBQDMGKFW-RISCZKNCSA-N 278.323 3.042 0 50 CGAA COc1ccc2c(c1)O[C@H](c1ccccc1)CC2=O 57953 VYESEQLQFXUROZ-HNNXBMFYSA-N 254.285 3.402 0 50 CGAA biogenic,in-vivo O=C(NCCc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 96166 CAYKJYOAMZLKHJ-UHFFFAOYSA-N 299.761 3.189 0 50 CGAA COc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1 102629 WCIITUDCRRQCSH-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA O=C(O)c1csc(Cc2cccc(C(F)(F)F)c2)n1 168415 MJNOMNDFRZBRQY-UHFFFAOYSA-N 287.262 3.451 0 50 CGAA Cc1cc(C)nc(NC(=O)c2cc3ccccc3o2)n1 309818 WJXUZKLBOLKAPI-UHFFFAOYSA-N 267.288 3.092 0 50 CGAA COc1ccc(-c2noc(-c3cccs3)n2)cc1 355358 BQPLSBIFTUQINX-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA O=C(NC(=S)NCCC1=CCCCC1)c1cccs1 358855 CWWNYWYZTBPMIW-UHFFFAOYSA-N 294.445 3.243 0 50 CGAA CCn1ccc(C(=O)Nc2ccc(Cl)cc2Cl)n1 372174 GARCLFIFDJJWCX-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA O=C1O[C@H](c2ccccc2)C[C@@H]1C(=O)c1ccccc1 393505 GEILAGHXJZORHE-CABCVRRESA-N 266.296 3.174 0 50 CGAA CO[C@@H](C(=O)Nc1ccc(F)c(F)c1)c1ccccc1 479849 FKQUBDGJRRSPQN-CQSZACIVSA-N 277.270 3.291 0 50 CGAA Cc1ccc(CSc2nnc([C@H]3CCCN3)o2)cc1 1269709 XQMUDLCVHAHUPM-GFCCVEGCSA-N 275.377 3.095 0 50 CGAA O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2)on1 2793413 XWWMVNLZCAPWRF-UHFFFAOYSA-N 296.301 3.411 0 50 CGAA CCc1cccc(CC)c1NC(=O)CCCC(=O)O 4168210 YRBRZNJAHGWLMC-UHFFFAOYSA-N 263.337 3.005 0 50 CGAA Cc1ccc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)cc1 6726858 ZVJNPKJOLLIRRA-FWIFWCIWSA-N 287.359 3.071 0 50 CGAA C/C=C(\C)CN(C)Cc1nnc(-c2ccccc2)o1 65408153 ZAFBJOXECMZGIU-UUILKARUSA-N 257.337 3.135 0 50 CGAA CC(C)Oc1cccc(F)c1-c1ccc(-c2nnn[nH]2)cc1 67934774 KSPQEIUGSIWJGR-UHFFFAOYSA-N 298.321 3.460 0 50 CGAA CN(C)Cc1ccccc1Oc1cccc(CO)c1 67883891 ADLOSBQRNHCBOI-UHFFFAOYSA-N 257.333 3.033 0 50 CGAA Brc1ccc(CNc2ccnn2CC2CC2)o1 252488319 IOYUOLBEKBXPNY-UHFFFAOYSA-N 296.168 3.261 0 50 CGAA CCOC(=O)[C@H](C)Sc1ncc(-c2ccccc2)cn1 1397677 KIZFKJLWMUKRQQ-NSHDSACASA-N 288.372 3.187 0 50 CGAA CN(C)Cc1csc(CN(C)Cc2ccoc2)c1 219278543 GXGZOFNHXMHJDC-UHFFFAOYSA-N 264.394 3.035 0 50 CGAA c1cc(N2CCO[C@@]3(CCSC3)C2)c2sccc2n1 335389444 NCSOJMGOWJWGQO-AWEZNQCLSA-N 292.429 3.009 0 50 CGAA CN(C)c1ccc(CN2CCCC[C@@H]2c2ccccn2)cn1 214986118 ZAMMRCIVMVSZTR-QGZVFWFLSA-N 296.418 3.270 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CC[S@](=O)[C@@H]2CCO[C@@H]2C)C1 245552834 QAKMCTLPQBRYNG-KCBCERBOSA-N 272.454 3.375 0 50 CGAA CC(=O)Nc1ccc(-c2nccn2Cc2nccs2)cc1 82107668 OPCWYVSHJFIQAP-UHFFFAOYSA-N 298.371 3.013 0 50 CGAA COc1ccccc1[C@H]1CCCN1C(=O)c1cccc(N)c1 178507401 FDLZRMKCCGAYRY-MRXNPFEDSA-N 296.370 3.255 0 50 CGAA Cc1ccc(C(=O)NCc2cc(C(C)C)no2)n1C(F)F 426693652 DVUIISAKWVUNLX-UHFFFAOYSA-N 297.305 3.233 0 50 CGAA Cc1cc(F)cc(CN2C[C@@H](N(C)C)[C@H](C(C)C)C2)c1 92037043 HRAVJYDBOSRTCJ-DLBZAZTESA-N 278.415 3.152 0 50 CGAA c1sc(-c2nc([C@@H]3CCOC3)no2)c2c1CCCC2 96136386 IUIGDGQFBYAZKQ-SECBINFHSA-N 276.361 3.181 0 50 CGAA COc1cc(-c2ccccc2C(=O)N(C)C)c(Cl)cn1 96160599 ZFQHQPLKHWWMOB-UHFFFAOYSA-N 290.750 3.112 0 50 CGAA CC(C)c1cc(CN(C)C(=O)Cc2cccs2)on1 240517194 NWMRGHHSLYVPOK-UHFFFAOYSA-N 278.377 3.061 0 50 CGAA CC(=O)N[C@@H]1CCCN([C@H](C)c2cccc(Cl)c2)C1 249747711 ABNDKDIVAHVEIP-IAQYHMDHSA-N 280.799 3.002 0 50 CGAA O=c1cc(/C=C/c2ccco2)oc(-c2ccccc2)n1 252510711 ZOTRCMOSAWUHRA-CMDGGOBGSA-N 265.268 3.465 0 50 CGAA C[C@@H]1CN(C(=O)[C@H]2C[C@H]3CC[C@H]2O3)c2ccccc2S1 267977751 DYZFLUMUXONOEV-NRWUCQMLSA-N 289.400 3.081 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCCCC1 144382854 UGFKGDCZWPHAQX-XMTFNYHQSA-N 297.483 3.311 0 50 CGAA biogenic CC[C@@H](C(=O)NC(C)(C)c1ccc(C)cc1)N(C)CC 822549822 XHVXBYUEIICBKO-HNNXBMFYSA-N 276.424 3.077 0 50 CGAA C=CC(=O)N[C@H](C)c1cccc(OCc2ccccn2)c1 1336702659 RVOKHQPBXDORHR-CYBMUJFWSA-N 282.343 3.024 0 50 CGAA COC(=O)c1sc2ccc(C(F)(F)F)cc2c1N 158780719 AMLYZPBYHYGQCU-UHFFFAOYSA-N 275.251 3.289 0 50 CGAA COC(=O)c1c[nH]c(S[C@@H]2CCc3ccc(F)cc32)n1 170618003 KUOJYNWFWRLHMY-GFCCVEGCSA-N 292.335 3.115 0 50 CGAA CN(C)c1ncccc1NCc1ncccc1C(F)(F)F 170606915 YHZCQVUFTYSHKD-UHFFFAOYSA-N 296.296 3.174 0 50 CGAA CC(C)[C@@H]1C[C@H](NC(=O)C[C@H]2CCCN2)c2ccccc21 638605208 LPNJPNMJLPGELL-COXVUDFISA-N 286.419 3.129 0 50 CGAA OC1(CN[C@@H]2CC[C@@H](Cc3ccccc3)C2)CCCC1 189184243 LCZVCVZQEJOHSN-DLBZAZTESA-N 273.420 3.293 0 50 CGAA O=C(Nc1ccsc1)Nc1nnc(C(F)F)s1 191319417 BJVSXIISEFQFRN-UHFFFAOYSA-N 276.293 3.181 0 50 CGAA C[C@@H](NCCC1CCOCC1)[C@H](c1ccccc1)N(C)C 585117336 YSCUSPLUPRNRDZ-CRAIPNDOSA-N 290.451 3.084 0 50 CGAA CCCC[C@H]1C=CCN1Cc1cccc2nonc12 1506417526 MVESITUMMXGLSV-ZDUSSCGKSA-N 257.337 3.153 0 50 CGAA O=C(c1cccs1)N1CC[C@H](c2ccccc2)C1 458861 CRZWGLPTVJNIKA-ZDUSSCGKSA-N 257.358 3.378 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(Cl)c(C)n3)C[C@@H]21 1704312096 ZNIOMLQQXBXCRJ-DVOMOZLQSA-N 294.826 3.421 0 50 CGAA Cc1cc([N+](=O)[O-])c(OC(C)C)cc1Br 117058350 LEOYPMMITUZVSD-UHFFFAOYSA-N 274.114 3.453 0 50 CGAA in-vitro Cc1ccc(C)c(NC(=S)NCc2ccco2)c1 4176950 OYITZPDQOOWNJT-UHFFFAOYSA-N 260.362 3.383 0 50 CGAA c1ccc(CN2CCN(c3ccccc3)CC2)cc1 12629325 VEJWDLHOLWGRLH-UHFFFAOYSA-N 252.361 3.009 0 50 CGAA FC(F)(F)CCOc1ncccc1C(F)(F)F 169725703 GOZAWFMXAXHPJA-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA Cc1ccc(C)c(CC(=O)N(C)CCC2CCOCC2)c1 154734947 UAPULQQODYVMFG-UHFFFAOYSA-N 289.419 3.121 0 50 CGAA O=C(O)[C@@H](c1ccc(Br)cc1)C1CCC1 19726524 VBZOCDPAOXVRDX-LLVKDONJSA-N 269.138 3.417 0 50 CGAA in-vitro c1ccc(-c2cnc3c[nH]nc3c2)c(OC[C@H]2CCOC2)c1 904758191 NRWOHSRARHUNLD-LBPRGKRZSA-N 295.342 3.040 0 50 CGAA c1ccc2c(-c3nc([C@H]4CCOC4)cs3)n[nH]c2c1 1775992183 QCZLODSFJJLRSV-VIFPVBQESA-N 271.345 3.190 0 50 CGAA CCOP(=O)(Cc1cccc2nsnc12)OCC 1776003851 CZWHOSCDSYOUMM-UHFFFAOYSA-N 286.293 3.457 0 50 CGAA CCc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1 352123 LJTIRSDXRVMVIS-UHFFFAOYSA-N 287.315 3.112 0 50 CGAA COc1ccccc1N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 584650680 LODHFOCRNUVYEB-YQQAZPJKSA-N 286.419 3.006 0 50 CGAA O=C(N[C@H]1CC[C@@H]2CC[C@@H]21)c1c[nH]nc1-c1cccc(F)c1 2325811370 SHXDDAYWRABMSL-XEGUGMAKSA-N 299.349 3.134 0 50 CGAA Cc1ccsc1-c1ccc(Cn2cc(CO)cn2)cc1 2325843683 MFFXQMNPKSHKFF-UHFFFAOYSA-N 284.384 3.461 0 50 CGAA Cc1cc(C)cc([C@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)c1 2325864549 SKTDCEZJGBTAGC-YLQAJVPDSA-N 285.435 3.424 0 50 CGAA Cc1cccc([C@H](C)C(=O)N[C@@H]2CC[C@@H]3[C@H]2C3(F)F)c1 2325875096 FXTHKYQFOIGOOS-IGHBBLSQSA-N 279.330 3.258 0 50 CGAA Cc1nc(NCc2ncoc2C)c2c(C)csc2n1 128611794 XDQUPOWFAWPLIE-UHFFFAOYSA-N 274.349 3.217 0 50 CGAA COc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1 91048 PRLPBOOVTNGOJN-UHFFFAOYSA-N 282.295 3.483 0 50 CGAA biogenic COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C)cc1OC 137262 FHRNTOHDQRGUJG-DGCLKSJQSA-N 277.364 3.012 0 50 CGAA c1ccc(CN2CCC(N3CCCCC3)CC2)cc1 243825 NTYOWZTVTNNSJW-UHFFFAOYSA-N 258.409 3.137 0 50 CGAA COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 247762 GHLIAQXGMBEFHR-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA Cc1nnc(Nc2ccc(O)cc2)c2ccccc12 274079 UFDQIHBHYVBQSG-UHFFFAOYSA-N 251.289 3.387 0 50 CGAA CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl 341980 WKULFOQTGFMEIB-UHFFFAOYSA-N 277.176 3.216 0 50 CGAA Cc1ccc(C)c(OCc2nc(-c3ccccn3)no2)c1 376912 PAXRAGLAHBMYFQ-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA Cc1ccc(OCc2nc(-c3ccncc3)no2)cc1 433010 VWRNSPMKSCAXQZ-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA CCOc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1 449395 OALKLGYGYWDYOW-UHFFFAOYSA-N 291.376 3.313 0 50 CGAA Cc1ccccc1C(=O)Nc1ccccc1N1CCOCC1 475591 JTIQILUSWXSXES-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA COc1ccc(NC(=S)N2CCC[C@@H](C)C2)c(OC)c1 477233 FSSQKVSBCQGGRN-LLVKDONJSA-N 294.420 3.133 0 50 CGAA Cc1cc(C)n(C(=O)COc2ccc(Cl)c(C)c2)n1 587236 IJCSIJNIYNAPFS-UHFFFAOYSA-N 278.739 3.181 0 50 CGAA COc1cc2c(cc1NC(=O)c1ccco1)CCCC2 860113 RJQJKCVREFCPDO-UHFFFAOYSA-N 271.316 3.419 0 50 CGAA c1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1 4006229 NSUMXFHCLFXIFH-UHFFFAOYSA-N 272.311 3.458 0 50 CGAA O=Cc1c(-c2ccc3c(c2)CCCC3)nc2ncccn12 4237876 SULPJGYJWVEILK-UHFFFAOYSA-N 277.327 3.088 0 50 CGAA CCOC(=O)c1sc(SC)c2c1CCCC2=O 4284548 BHVLZDJJLSBOHJ-UHFFFAOYSA-N 270.375 3.166 0 50 CGAA CC(=O)CCC(=O)N[C@@H](c1ccc(F)cc1)C1CCC1 225733542 VXBALYHTGXJKHM-MRXNPFEDSA-N 277.339 3.152 0 50 CGAA CC[C@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1 226444219 UOUHTVKTOYPFSM-DGCLKSJQSA-N 267.756 3.198 0 50 CGAA CCc1c(C)nc2cc(-c3cccc(C)c3)nn2c1O 100593683 KFVSGRFOCHYJDS-UHFFFAOYSA-N 267.332 3.281 0 50 CGAA Cc1cc(CN(Cc2ccco2)[C@@H](C)C(C)C)n(C)n1 55088420 QZPDQBPKVPTCNX-AWEZNQCLSA-N 275.396 3.368 0 50 CGAA CCCCOc1cccc(NC(=O)NC[C@H]2CCOC2)c1 54470121 QFGOSYKDJVZCAF-CYBMUJFWSA-N 292.379 3.024 0 50 CGAA Cc1cc(NCc2ccncc2C)nc(N2CCCCC2)n1 65499928 VQPRJEMRRYEWQR-UHFFFAOYSA-N 297.406 3.091 0 50 CGAA O=[S@@]12=Nc3ccc(Br)cc3[C@H]1CCC2 1503351717 DGANCLCSTCSDSM-QMTHXVAHSA-N 272.167 3.397 0 50 CGAA Cc1ccc(C(=O)Nc2nccc3sccc23)cn1 156145308 UHAWEKGVSMITMU-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA C[C@H](NC(=O)[C@@H]1CC[C@H]1C(=O)O)c1ccc2ccccc2c1 261961781 AQHAZQYMZYVYTR-IUIKQTSFSA-N 297.354 3.128 0 50 CGAA Cc1nc(-c2cccs2)sc1-c1ccnc(N)n1 214636397 LAQCHAJFZDVXTG-UHFFFAOYSA-N 274.374 3.219 0 50 CGAA OCc1ccc(CN[C@H]2CC[C@H](c3cccc(F)c3)C2)o1 239367138 AHRCGOTZFYQPFD-ZFWWWQNUSA-N 289.350 3.337 0 50 CGAA CN(C(=O)COCC1CCCC1)[C@H]1CCc2ccccc21 454458881 ICXZKKCMIDYGAJ-KRWDZBQOSA-N 287.403 3.339 0 50 CGAA CCN(Cc1ccc(N(C)C)nc1)Cc1ccc(C)o1 222734629 ZLTIVOYAAXJWBZ-UHFFFAOYSA-N 273.380 3.071 0 50 CGAA Cc1cncc(-c2ccccc2OCCn2ccnc2)c1 96153256 UJAVUVPJOAUZSN-UHFFFAOYSA-N 279.343 3.333 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C1 239222103 UJLGIIZZPPZOGQ-LQKXBSAESA-N 257.377 3.295 0 50 CGAA Cn1ccc2ccc(C(=O)NCCCc3ccco3)cc21 95373611 KYPSEFHIQZFRBC-UHFFFAOYSA-N 282.343 3.134 0 50 CGAA Nc1ccc(F)cc1-c1nnc(-c2ccccc2)o1 15922191 PKMKTPKHHFUOIF-UHFFFAOYSA-N 255.252 3.125 0 50 CGAA O=C(Nc1cccc(-c2cnc[nH]2)c1)[C@H]1C[C@@H]2C=C[C@H]1C2 952982041 FEWZDQFQPIYBMX-XUJVJEKNSA-N 279.343 3.227 0 50 CGAA CN1CCC[C@H](Nc2ccc3cc(Cl)ccc3n2)C1 1506424395 JOPDUGXJWDSKAI-ZDUSSCGKSA-N 275.783 3.394 0 50 CGAA CCCN1CC[C@H](Nc2cc(C)c3ccc(OC)cc3n2)C1 1506401405 CWUXRLPWONNLCH-AWEZNQCLSA-N 299.418 3.448 0 50 CGAA CC[C@@H](C(=O)Nc1ccnn1C1CCCC1)n1cccc1 1529119851 NAASDDRYBKRLSZ-AWEZNQCLSA-N 286.379 3.390 0 50 CGAA Cc1cccnc1SCc1noc(-c2ccco2)n1 1875257170 OCMYREOKNKYMQJ-UHFFFAOYSA-N 273.317 3.325 0 50 CGAA CCC[C@@H](NC(=O)c1ccccc1)[C@H]1CCCCC1=O 5714536 VXHXAXDGGFSRJM-HUUCEWRRSA-N 273.376 3.344 0 50 CGAA CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1 13546712 ZJCOOJDZFADDHV-FMIVXFBMSA-N 277.345 3.142 0 50 CGAA COc1cccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)c1 16527412 JSTJTCRMCJIELR-TXEJJXNPSA-N 262.353 3.490 0 50 CGAA c1csc([C@@H]2CCCCN2Cc2ccc3nn[nH]c3c2)n1 19744348 ABPBWZRIIZNJFA-AWEZNQCLSA-N 299.403 3.142 0 50 CGAA O=C1CC[C@H](c2ccc(-c3cccc4c3CCOC4)cc2)N1 906206422 NPSRFDWXXXFHNO-GOSISDBHSA-N 293.366 3.377 0 50 CGAA C/C(=C\c1ccc(N(C)C(C)C)nc1)c1ncccn1 821017863 QLWWSQXFUUXQHQ-JLHYYAGUSA-N 268.364 3.277 0 50 CGAA CCN(CCCCC(=O)O)C[C@@H]1CCOc2ccccc21 1875270473 HGNIRWHCDUYHCF-AWEZNQCLSA-N 291.391 3.130 0 50 CGAA C=CC(=O)N(Cc1ccccc1C(C)(C)C)c1cnn(C)c1 1875388167 PECNLHLJHFPXBT-UHFFFAOYSA-N 297.402 3.437 0 50 CGAA Cc1cc(C)cc([C@H]2CCC[C@@H]2N[C@@H]2C[C@]3(C(=O)O)C[C@H]23)c1 1875396860 GMSQFVBFWLMOJR-OGJJZOIMSA-N 299.414 3.392 0 50 CGAA Cc1nc(CN2CCC[C@H]2c2cccnc2)sc1C 334338373 YBKYTGLIADZYJJ-AWEZNQCLSA-N 273.405 3.492 0 50 CGAA Cc1ncc([C@H](O)c2ccc(Cl)cc2Cl)cn1 2325763293 PXTFZOVFZVTFAZ-LBPRGKRZSA-N 269.131 3.174 0 50 CGAA c1cc(-c2cncc(NCC3CC3)c2)c2cc[nH]c2n1 2325765452 CJLILNSDHNQASK-UHFFFAOYSA-N 264.332 3.447 0 50 CGAA O=C(O)[C@@H]1CCC2(CCCCC2)N(Cc2nccs2)C1 2325791984 QAFJTXTUSIXBGA-GFCCVEGCSA-N 294.420 3.143 0 50 CGAA CC[C@H](C(=O)Nc1cnccn1)c1cccc(Cl)c1 2325850262 RRRCNPUHKKVUHP-LBPRGKRZSA-N 275.739 3.262 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1Cl 53369 KOOIZLHXFSOYRX-VXGBXAGGSA-N 295.766 3.478 0 50 CGAA CCn1ncc(Cl)c1C(=O)N[C@H](C)c1ccccc1 371782 ROGMGUWHSRLEIF-SNVBAGLBSA-N 277.755 3.047 0 50 CGAA O=C(O)c1cccnc1SCCc1ccccc1 462764 UZERZZRWECLIKE-UHFFFAOYSA-N 259.330 3.115 0 50 CGAA in-vitro CCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)C)c1 471475 OCSZKRTYSGJTDG-UHFFFAOYSA-N 268.744 3.283 0 50 CGAA COc1ccc(NC(=O)CCCOc2ccccc2)cc1 1771495 MAHVEPFTRNZGMD-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA CCCOC(=O)c1c(N)sc2c1CCCCC2 3684653 BJDDCNQQIRFREC-UHFFFAOYSA-N 253.367 3.166 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)c1 4173912 GBBKLVNISBEAMH-YESZJQIVSA-N 291.435 3.306 0 50 CGAA Cc1ccc([S@@](=O)NCCc2c[nH]c3ccccc23)cc1 4657906 GDHYCLNHSKWYMD-NRFANRHFSA-N 298.411 3.331 0 50 CGAA CCCn1nnc(NCc2ccc(Cl)cc2Cl)n1 4682091 SWIVPVFRSBJNGY-UHFFFAOYSA-N 286.166 3.002 0 50 CGAA CCCCNCC(=O)Nc1ccc(OCCCC)cc1 4772970 KSWMMYOEKPWQTO-UHFFFAOYSA-N 278.396 3.194 0 50 CGAA CC(C)Oc1ccc(Cc2c[nH]c(=S)nc2N)cc1 6493111 GNLSHSUXUFNXEA-UHFFFAOYSA-N 275.377 3.099 0 50 CGAA Cc1cccc(-c2cc3nc(C)c(Cl)c(O)n3n2)c1 6557001 MGZGXFYXIHLDAQ-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA CCCCn1nnnc1NCc1cccc2ccccc12 6697885 XPSLQYWKKMNSIU-UHFFFAOYSA-N 281.363 3.239 0 50 CGAA CCCc1nnc(NC(=O)c2cccc(OCC)c2)s1 8913829 MXBQOMWOAHYFQO-UHFFFAOYSA-N 291.376 3.142 0 50 CGAA COc1cccc(N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)c1 100410816 CLEJNHHVAKTSRW-ULQDDVLXSA-N 298.430 3.029 0 50 CGAA COCCN(Cc1cccc(O)c1)Cc1ccccc1F 55271782 NRDFHLRUJSIZLI-UHFFFAOYSA-N 289.350 3.180 0 50 CGAA CCCOc1ccc(NC(=O)[C@H]2CCCO2)cc1Cl 55770254 RRZWICLULMQLBW-CYBMUJFWSA-N 283.755 3.246 0 50 CGAA CCc1ccc2oc(=O)cc(CNCc3ccncc3)c2c1 65457691 JGTDSDRFXCWCCW-UHFFFAOYSA-N 294.354 3.040 0 50 CGAA Cc1ccc(C2(O)CCN(C[C@@H]3CC=CCC3)CC2)nc1 67642833 NBFNUBVGFXVDCC-MRXNPFEDSA-N 286.419 3.030 0 50 CGAA Cc1cc([C@@H](C)NCc2cccc(Cn3ccnc3)c2)no1 353382643 IIRRBBMZOGRMCA-CQSZACIVSA-N 296.374 3.079 0 50 CGAA Cc1cccc2nnc(-c3c[nH]nc3-c3ccc(F)cc3)n12 32578208 LQCLMDKVSBFSIM-UHFFFAOYSA-N 293.305 3.234 0 50 CGAA CC[C@H](NC(=O)C(C)(C)C)c1ccc(OC)c(OC)c1 72119403 XLJHYEQPHGFNGU-LBPRGKRZSA-N 279.380 3.317 0 50 CGAA COC[C@@H]1CCCN(Cc2c[nH]c(CC3CCCC3)n2)C1 97660339 IFIRYSVJQAOZQX-OAHLLOKOSA-N 291.439 3.001 0 50 CGAA CC1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2 334161288 YMMLXHFYYXVVOV-UHFFFAOYSA-N 295.839 3.446 0 50 CGAA Cc1cc(N(C)Cc2ccc(-n3cccn3)cc2)ccn1 95524161 DDBXIWNDANNYGN-UHFFFAOYSA-N 278.359 3.212 0 50 CGAA CC(C)c1ccc(OCCN(C)C[C@@H]2CCOC2)cc1 243956692 CCAVVMVPITXJIL-HNNXBMFYSA-N 277.408 3.157 0 50 CGAA CC[C@H](Nc1cc(C(F)(F)F)ccn1)[C@H]1C[C@@H](O)C1 244707862 KIVDLXJTRCQERE-GDPRMGEGSA-N 274.286 3.062 0 50 CGAA COC(=O)Cc1ccc(-c2cccc(C)n2)cc1Cl 263624172 OBVSWFLAZQLFEG-UHFFFAOYSA-N 275.735 3.426 0 50 CGAA CN(CCn1ccc2ccccc21)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 1565515356 IDOUDUVHSPEDQL-UAGQMJEPSA-N 294.398 3.312 0 50 CGAA Cc1ccc(-n2nc(C)c([C@H]3CCC(=O)N3)c2C)c(C)c1 634582976 IDJWOOQZXKXHIA-CQSZACIVSA-N 283.375 3.057 0 50 CGAA CCC(O)(CC)CN[C@H]1CCCc2c(OC)cccc21 194873860 RNTNMNYECCXHJI-HNNXBMFYSA-N 277.408 3.213 0 50 CGAA Cc1cc(C)n(C(F)(F)C(F)(F)Br)n1 1083805641 FJTGRQKTLDZQMZ-UHFFFAOYSA-N 275.043 3.037 0 50 CGAA OCC1(CN[C@@H]2C=CC3(CCCCC3)CC2)CCOCC1 1615056583 KTKYUENGRTWEEM-MRXNPFEDSA-N 293.451 3.034 0 50 CGAA CCc1noc(NC(=O)c2c(F)cc(OC)cc2F)c1C 1506406705 GEMXYBSFGVKRNP-UHFFFAOYSA-N 296.273 3.085 0 50 CGAA O=c1[nH]c(C=Cc2sccc2Cl)nc2cnccc12 1857531826 BQYFPYJEHMSHAH-UHFFFAOYSA-N 289.747 3.203 0 50 CGAA Cc1ccc(Cl)c(O[C@H](C)C(=O)NCc2ccco2)c1 6844617 NMBLDHBIYZAEFM-LLVKDONJSA-N 293.750 3.325 0 50 CGAA CC(=O)O[C@H](C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 5672042 YVRMVDWMTYROHT-GUYCJALGSA-N 297.354 3.168 0 50 CGAA S=c1[nH]nc(NNc2ccccc2)n1Nc1ccccc1 17027770 ZKROGKDKZNBCDE-UHFFFAOYSA-N 298.375 3.255 0 50 CGAA COC(=O)c1ccc(NC(C)=O)cc1OCc1ccccc1 16125031 REQLXKKARPVZKC-UHFFFAOYSA-N 299.326 3.011 0 50 CGAA in-vitro Cc1cc(-c2nc(C(=O)N3CCCC34CCC4)co2)ccn1 570278364 AWGMXWHSPGRGRZ-UHFFFAOYSA-N 297.358 3.204 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1-c1ccc(F)cc1 130628 IQKUFJBAPHQXBC-UHFFFAOYSA-N 272.304 3.187 0 50 CGAA in-vitro COc1cccc([C@@H]2CCCN2C(=O)c2ccns2)c1 1120536971 TWCFQHNPQYCIRD-ZDUSSCGKSA-N 288.372 3.129 0 50 CGAA C1CCC(N2CCC(N[C@@H]3CCC34CCC4)CC2)C1 334460615 NNRGFIJJWCLKTI-MRXNPFEDSA-N 262.441 3.316 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 225889 ISCPWSXAZXNEQG-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA C[C@H]1CN(C(=O)c2cc(Cl)ccc2Cl)C[C@H](C)O1 30118 YPAOVINVXCVORE-IUCAKERBSA-N 288.174 3.243 0 50 CGAA Cc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1 38598 OGQYSDBPQYKQTK-UHFFFAOYSA-N 293.164 3.259 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2C)cc1F 38901 UUVFBCOVDCRJIU-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccco1 47124 TXMYVSQBKCIBNY-NSHDSACASA-N 268.316 3.122 0 50 CGAA biogenic CN(C)c1ccc2c3c(ccc(N(C)C)c13)COC2 189052 DQIWRQIXCBPXNI-UHFFFAOYSA-N 256.349 3.002 0 50 CGAA CC(=O)Nc1ccc(OC(=O)c2c(F)cccc2F)cc1 273281 IPYSSVFCPXEQJV-UHFFFAOYSA-N 291.253 3.142 0 50 CGAA Cc1ccccc1OC[C@@H](O)Cn1c(C)nc2ccccc21 334656 UCPSGKDYEJHCOD-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C 387065 DQBUZQMNIZVMBN-UHFFFAOYSA-N 265.320 3.023 0 50 CGAA O=C(O)c1cccc(NC(=O)c2ccccc2Cl)c1 395852 BZSLTBLLUZJLKV-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA C[C@@H]1CN(C(=S)Nc2cccc(Cl)c2)C[C@@H](C)O1 460074 XQDFJJLQTFQVOL-NXEZZACHSA-N 284.812 3.146 0 50 CGAA O=C(c1sc2cccc(F)c2c1Cl)N1CCOCC1 470936 QDAIJTRPGXCVPO-UHFFFAOYSA-N 299.754 3.166 0 50 CGAA CO[C@@]1(c2ccc(Cl)cc2)OC(=O)c2ccccc21 998917 GIRCIBDWDIADAZ-HNNXBMFYSA-N 274.703 3.358 0 50 CGAA CCC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 1421143 SZQUTNSHSRAGJB-UHFFFAOYSA-N 261.365 3.164 0 50 CGAA Cc1ccc(OS(=O)(=O)c2ccc(C)cc2C)cc1 2173062 HHIXIAPZFIVXOR-UHFFFAOYSA-N 276.357 3.380 0 50 CGAA CCCCCOc1ccc([C@H](N)CC(=O)OCC)cc1 4237691 RYEWPPLPDBQYHE-OAHLLOKOSA-N 279.380 3.209 0 50 CGAA COc1ccc(C)cc1NC(=O)N[C@@H](C)c1ccncc1 6698353 UULAWVHGTBBDQX-LBPRGKRZSA-N 285.347 3.281 0 50 CGAA O=C(NC[C@H]1CCCO1)c1cc2c(ccc3ccccc32)o1 6729872 VXYFHMTVUPXHTI-CYBMUJFWSA-N 295.338 3.495 0 50 CGAA Cc1ccccc1-n1c([C@H](C)N)nc2cccc(C)c2c1=O 114520206 QHBKIIGWSNSIOR-ZDUSSCGKSA-N 293.370 3.022 0 50 CGAA C[C@H](Oc1cccc(-c2ccccc2Cl)c1)C(N)=O 67723632 OMHRUBZLKRNLHK-JTQLQIEISA-N 275.735 3.260 0 50 CGAA COC(=O)CCCCc1cc2c(s1)CCCC2=O 22591001 RDMNHXZACLTULV-UHFFFAOYSA-N 266.362 3.153 0 50 CGAA COCc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 29145928 PNPPUZFUZUIFPU-ZDUSSCGKSA-N 285.343 3.239 0 50 CGAA CN(Cc1cccnc1)Cc1c[nH]nc1-c1ccccc1F 20534204 XOWZXSYIUQTFPR-UHFFFAOYSA-N 296.349 3.243 0 50 CGAA COC(=O)[C@@H](C/C=C(\C)CCC=C(C)C)C(C)=O 34607215 BSTPZJQNOMFGJU-TZIYXEQSSA-N 252.354 3.447 0 50 CGAA COc1ccc(CNc2cccc3[nH]c(C)nc23)cc1 4625938 GPOIKDCPLXAWBO-UHFFFAOYSA-N 267.332 3.492 0 50 CGAA FC(F)(F)[C@H]1CN(c2nc3ccccc3s2)CCO1 71745766 WOVSGGLFQFUYHB-SNVBAGLBSA-N 288.294 3.064 0 50 CGAA CC(C)(O)CCc1ccc(C(=O)NC[C@@H]2CC2(C)C)cc1 72431470 BFQCQYWTTUTTPB-HNNXBMFYSA-N 289.419 3.166 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)C(C)(C)Br 41712899 PBRIMGVOGDDYFV-VIFPVBQESA-N 282.181 3.138 0 50 CGAA CCOc1cccc([C@H]2NCCc3ccccc32)c1 83618877 QTXHUYVFQZUGFW-QGZVFWFLSA-N 253.345 3.320 0 50 CGAA CCc1nc(-c2ccccc2OCC(C)C)nn1C 426386831 ARCXQUXCZDOTAX-UHFFFAOYSA-N 259.353 3.079 0 50 CGAA C[C@H](O)c1cccc(Nc2nc(N)c3ccccc3n2)c1 41146333 BISFIEOFGFQXAZ-JTQLQIEISA-N 280.331 3.009 0 50 CGAA O=C(O)c1cnc2c(F)c(F)c(F)cc2c1Cl 95835467 NJZRDDAKYGCCPV-UHFFFAOYSA-N 261.586 3.004 0 50 CGAA CC(C)NC[C@H](O)COC(c1ccccc1)c1ccccc1 96027754 ACGVYTIEQFECFQ-SFHVURJKSA-N 299.414 3.152 0 50 CGAA Cc1[nH]c2ccc(C(=O)Nc3n[nH]c(C(C)C)n3)cc2c1C 253398991 CMYQDYUTBIHWOZ-UHFFFAOYSA-N 297.362 3.279 0 50 CGAA COC[C@@H](C)C1CCN(CC(C)(C)CN2CCCC2)CC1 824332728 PJNCEJULZVHDPY-MRXNPFEDSA-N 296.499 3.103 0 50 CGAA C=CC(=O)Nc1ccc(CN2CCc3ccccc32)cc1 1353213872 FFNSJIQLSLRTFR-UHFFFAOYSA-N 278.355 3.374 0 50 CGAA c1ccc(COC2CCN(C[C@@H]3CCCOC3)CC2)cc1 244719093 LWRXSGWPPGUFIK-KRWDZBQOSA-N 289.419 3.094 0 50 CGAA CCCn1nc(CC(C)C)nc1[C@@H]1CCN(C(C)C)C1 952872119 KEHMQEYWYHXEGM-CQSZACIVSA-N 278.444 3.084 0 50 CGAA COc1ccc2c(c1NC(=O)[C@@H](C)c1cccnc1)CCC2 190846812 UHZLEIYSCBTARS-LBPRGKRZSA-N 296.370 3.321 0 50 CGAA O=C([C@H]1CCC[C@H](C(F)(F)F)C1)N1Cc2cccnc2C1 568503422 WTMKRZWORHKQER-JQWIXIFHSA-N 298.308 3.293 0 50 CGAA COc1cccc2c(N3CC[C@H]4C[C@H]4C3)cc(C)nc12 664522554 FWZFDJCAXQUJIL-STQMWFEESA-N 268.360 3.398 0 50 CGAA C[C@@H](CO)SCc1cc(O)cc(C(F)(F)F)c1 585119139 SYSVPSIZGIQHNU-ZETCQYMHSA-N 266.284 3.025 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC(C2CCCC2)C1 794757759 HQTQHBTVCCMISU-UHFFFAOYSA-N 279.771 3.389 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2ccccc2F)c1 128474 IOWFTHAVWQQFAH-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA Cc1cc(C)n(C[C@@H](C)NC2(Cc3ccccc3)CC2)n1 1506427237 VPLHJSFIJRWEQN-OAHLLOKOSA-N 283.419 3.253 0 50 CGAA C[C@H](c1ccncc1)N(C)C(=O)c1cccc2c1CCC2=O 1506416572 FEHVIMRZKCCZEH-GFCCVEGCSA-N 294.354 3.044 0 50 CGAA Cc1cccc(CN2CCC(N3CCCC3)CC2)c1 4745767 VQCNGXUFCWWOBW-UHFFFAOYSA-N 258.409 3.055 0 50 CGAA CC[C@H]1CCCCN1C(=O)Nc1ccccc1OC 6698198 JPPXYGLEMPAGOK-LBPRGKRZSA-N 262.353 3.492 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2cccc(Cl)c2)cc1 5415681 FAWVKRXYRGPYGF-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA Cc1coc2cc3o/c(=N/O)c4c(c3cc12)CCC4 13692425 QSRSODPQFICMJT-FOCLMDBBSA-N 255.273 3.266 0 50 CGAA Cc1cc(CNc2ccc(-n3ccnn3)cc2)cc(C)c1O 225422477 CARKSGUEWIKJJU-UHFFFAOYSA-N 294.358 3.202 0 50 CGAA CCc1ccccc1CNC(=O)N[C@H]1COc2ccccc21 126279089 JZGKJMMNXZATKU-INIZCTEOSA-N 296.370 3.182 0 50 CGAA COc1ccc(CCNCc2ccc(F)c(F)c2)cc1 19720382 PQPYHASLWCYQCF-UHFFFAOYSA-N 277.314 3.306 0 50 CGAA CN1CCC(c2nc(-c3ccc4cc[nH]c4c3)no2)CC1 1875284425 YWZGCJNLOWHRCK-UHFFFAOYSA-N 282.347 3.027 0 50 CGAA CC(C)CN(CC(C)(C)C)C(=O)CC1(CC(=O)O)CC1 1875291702 IYTFREMXGQCAAB-UHFFFAOYSA-N 283.412 3.162 0 50 CGAA C=CC(=O)NCCc1c(C(F)(F)F)[nH]c2ccccc12 1875374934 KFORTHWRLNEADG-UHFFFAOYSA-N 282.265 3.031 0 50 CGAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCNC1 67754708 HZXZEMMLQNMELL-DKISHCGFSA-N 273.376 3.023 0 50 CGAA COC(=O)c1c(Br)cc(Cl)c(F)c1F 1857780296 DREFDPFYVZQEKJ-UHFFFAOYSA-N 285.471 3.167 0 50 CGAA CCC[C@H](C)NC(=O)c1ccccc1Br 30350 CIIIQRFSPYZLAM-VIFPVBQESA-N 270.170 3.368 0 50 CGAA O=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3 130331 LWBYNHFNVQXTIB-UHFFFAOYSA-N 288.416 3.453 0 50 CGAA COc1ccc(CNCc2cc(OC)cc(OC)c2)cc1 263222 PUUIMGFMLAOYFH-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA O=C(CC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1 284661 YSXGPYZKEDCAMT-UHFFFAOYSA-N 296.322 3.233 0 50 CGAA O=Cc1sc(Br)cc1Br 334378 SKGGLYBEXSUWBT-UHFFFAOYSA-N 269.945 3.086 0 50 CGAA COc1cccc(NC(=O)Nc2ccc(C(=O)O)cc2)c1 397453 PYUFIBQDSKUQSB-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA CCO/C=C1\C(=O)N(c2ccccc2)C(=O)c2ccccc21 2911436 REVBMOBVTTURGH-VBKFSLOCSA-N 293.322 3.251 0 50 CGAA CCN(CC)C(=S)SCC(=O)c1ccc(F)cc1 2989911 HQAJJAHCZAKFIO-UHFFFAOYSA-N 285.409 3.368 0 50 CGAA CC(C)OC(=O)c1ccc(NC(=O)C2CCCC2)cc1 3547700 PCJXGLBTLUROSH-UHFFFAOYSA-N 275.348 3.381 0 50 CGAA Cc1ccccc1N1CCN(C(=O)c2cccc(F)c2)CC1 4837950 FMAUAEKHODRHQK-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA Cc1ccc2oc(-c3cc(N)cc(C)c3O)nc2c1 4858444 XRIDXHLESRNGJW-UHFFFAOYSA-N 254.289 3.399 0 50 CGAA CCc1nnc(NC(=O)c2ccc(Cl)cc2)s1 9332271 KATSVSCHDZTBHP-UHFFFAOYSA-N 267.741 3.006 0 50 CGAA Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)C[C@@H](O)C(C)C)o1 246378554 ZIEYUBSCVLYHPA-AEGPPILISA-N 293.407 3.295 0 50 CGAA Cc1nc(C)c(C(=O)Nc2ccc(N(C)C)c(Cl)c2)o1 174710354 YCIXTIFKOQPPSY-UHFFFAOYSA-N 293.754 3.263 0 50 CGAA C[C@H](Sc1ccccn1)C(=O)N(C)Cc1ccsc1 67673268 FRXJRJJQZNQJCW-NSHDSACASA-N 292.429 3.282 0 50 CGAA Cc1ccc(CC(=O)NCc2cc(C(C)C)no2)cc1F 20167094 PAPVIPJWJBKSJA-UHFFFAOYSA-N 290.338 3.104 0 50 CGAA Cc1ccccc1-c1nc(CN2CCC[C@@H](CN)C2)c(C)o1 67713220 JRAZCKDAVZJEQI-HNNXBMFYSA-N 299.418 3.129 0 50 CGAA CCc1cccc(CC)c1I 60121993 VYFIQNFCPBTUGW-UHFFFAOYSA-N 260.118 3.416 0 50 CGAA Cc1nnc([C@H](C)N2C[C@@H](C)Cc3ccccc32)o1 229300350 DMIJCHVESJTCPV-QWRGUYRKSA-N 257.337 3.138 0 50 CGAA CCN(CC)C(=O)c1cc(-c2ccc(C)cc2)on1 815100 QZQFLMPRQZFZRV-UHFFFAOYSA-N 258.321 3.132 0 50 CGAA Cc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)o1 328626341 LPGCAJNBVORALQ-NVXWUHKLSA-N 271.360 3.455 0 50 CGAA Cc1nc(C(=O)Nc2cnc(-c3ccccc3)nc2)c(C)o1 431941164 WEYVIESZCXJSTG-UHFFFAOYSA-N 294.314 3.001 0 50 CGAA COc1cccc(CCc2nc(-c3ccncc3)no2)c1F 253417239 RZCAFPQEDJLDLV-UHFFFAOYSA-N 299.305 3.065 0 50 CGAA COc1ccc(CN[C@H](c2ccccc2)c2ncc[nH]2)cc1 125495017 VIARTFLFQKFXGM-QGZVFWFLSA-N 293.370 3.298 0 50 CGAA CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 332878513 AYNZGUWWDHAFSM-SYAUCNOPSA-N 294.439 3.212 0 50 CGAA Cc1ccc2c(c1)OCCC[C@H]2Nc1cnn(C)c1 157346441 KOJFAYWCGOCGKQ-CQSZACIVSA-N 257.337 3.054 0 50 CGAA CN(C(=O)N=c1cc[nH]cc1)[C@@H]1CCC[C@H]1c1ccccc1 459469860 VHKJICPMIKPRNR-DLBZAZTESA-N 295.386 3.304 0 50 CGAA O=C(NCCOCc1ccccc1)Nc1ccccc1 72119296 DJENAEFSNDMBET-UHFFFAOYSA-N 270.332 3.025 0 50 CGAA C=C(C(=O)OCC)c1ccc(Br)cc1 85221480 PJMAUGGMECQITE-UHFFFAOYSA-N 255.111 3.025 0 50 CGAA Cc1ccc2oc(C(=O)N[C@H]3CCCC3(C)C)cc2n1 174968720 OCJTZYZGHPGCJE-AWEZNQCLSA-N 272.348 3.445 0 50 CGAA Cc1cccc([C@@H](C)Nc2nc3c(s2)c(C)nn3C)n1 96153069 ZBXHVVOJSQAVRO-SECBINFHSA-N 287.392 3.215 0 50 CGAA CN(CCCSc1ccccc1)C(=O)C[C@H]1CCOC1 426503325 OXAXQOGRLJWBKD-CQSZACIVSA-N 293.432 3.054 0 50 CGAA Fc1ccc([C@@H]2CCN(Cc3nccs3)C2)cc1 97785186 PJJIONAXDSHYGY-GFCCVEGCSA-N 262.353 3.272 0 50 CGAA CCCN(CCCc1cccnc1)[C@@H]1CCCC[C@H]1O 244626597 FOQKBZKGQIZUMT-IAGOWNOFSA-N 276.424 3.030 0 50 CGAA CC1(C)CN(CCCn2ccnc2)C[C@H]1c1ccccc1 375001245 ALNQWSOEZMHOLS-KRWDZBQOSA-N 283.419 3.399 0 50 CGAA COc1ccccc1OCc1n[nH]c(CC2CCCC2)n1 670439940 KJIUUGXSLKUHRB-UHFFFAOYSA-N 287.363 3.125 0 50 CGAA Cc1cc2cc(NC(=O)[C@H]3CC(C(C)C)=NO3)ccc2o1 952869276 ODJGGFYTIOMYCT-OAHLLOKOSA-N 286.331 3.481 0 50 CGAA CC(C)c1cnc([S@](=O)Cc2ccccn2)n1C(C)C 170618866 WUMIVRBLKAWFFE-HXUWFJFHSA-N 291.420 3.290 0 50 CGAA CC(=O)NC1CCN(CC[C@H](C)CCC=C(C)C)CC1 170616044 IAWPWQDTWDRQRB-OAHLLOKOSA-N 280.456 3.360 0 50 CGAA Cc1cc2ccccc2nc1N1CCO[C@H](C(F)F)C1 193576583 VSIMVSMSFLTUNR-ZDUSSCGKSA-N 278.302 3.014 0 50 CGAA COC[C@H](C)CN1Cc2ccccc2C2(CCC2)C1 585084551 TYAAGMIHVMSSQQ-CQSZACIVSA-N 259.393 3.206 0 50 CGAA CCN1CC[C@H](Nc2ccc3cccc(Cl)c3n2)C1 1506422097 ZTFAVTMWIYJKKD-LBPRGKRZSA-N 275.783 3.394 0 50 CGAA CCC(C)(CC)c1noc([C@@H]2C[C@H]2c2cnn(C)c2)n1 1616036372 KPVBZCSEQGZHRC-NWDGAFQWSA-N 274.368 3.152 0 50 CGAA CO[C@H]1CCN(c2cc(C)c3ccc(SC)cc3n2)C1 1506416078 SZSKLHPQUTVIPG-LBPRGKRZSA-N 288.416 3.490 0 50 CGAA CS[C@@H]1CCCC[C@@H]1N[C@@H]1CCCc2c1cnn2C 221993216 TVRLPQZGCRSWMH-VNHYZAJKSA-N 279.453 3.061 0 50 CGAA CCC[C@H](N[C@@H](C)c1nccn1C)c1ccccn1 678768626 DSFGMZCVOBJYGN-JSGCOSHPSA-N 258.369 3.007 0 50 CGAA CCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C 16603571 VLXRRXKRGKAYSI-UHFFFAOYSA-N 282.702 3.192 0 50 CGAA Oc1ccc(Br)cc1OCC(F)(F)F 169795946 GMVMYIXWYXXDPQ-UHFFFAOYSA-N 271.032 3.096 0 50 CGAA Cc1scnc1[C@H](C)NC(=O)c1cccc2cc[nH]c12 1857695071 SEDXTXUIVAKATH-VIFPVBQESA-N 285.372 3.424 0 50 CGAA CCc1ccc(NC(=O)COc2ccc(C=O)cc2)cc1 2862370 VEWHSQCQPSAGKJ-UHFFFAOYSA-N 283.327 3.079 0 50 CGAA CCCC[C@@H](C)C(=O)Nc1cnn(-c2ccccn2)c1 252480133 BWKQLAWEQUYSJB-GFCCVEGCSA-N 272.352 3.032 0 50 CGAA CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1 142639339 IHHHMZZLMBLAEO-UHFFFAOYSA-N 287.363 3.087 0 50 CGAA C[C@@H]1Cc2n[nH]cc2CN(C(=O)C[C@@H]2CCCC[C@H]2C)C1 952993937 LWVWYNFQLDBTGT-MCIONIFRSA-N 289.423 3.147 0 50 CGAA FC(F)(F)c1cccnc1-c1nnc([C@H]2CCCOC2)o1 886035374 URAREMQHYIYLDU-QMMMGPOBSA-N 299.252 3.044 0 50 CGAA OCc1ccc(-c2cccc(C(F)(F)F)n2)cc1 65454143 NPUIOUUQHYDJJS-UHFFFAOYSA-N 253.223 3.260 0 50 CGAA O=C(O)c1cc(F)c(C(F)(F)F)cc1Br 575689738 CNWIDDYKNZXKOB-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA CCc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 87244 HHBHXLPAPVRWAB-QMMMGPOBSA-N 272.377 3.026 0 50 CGAA O=C(Nc1cc(Cl)ccc1Cl)c1cnccn1 183480 LDQMFCJCVNHKNK-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA Cc1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1 306044 ABOZFPRFNUKBLL-LLVKDONJSA-N 284.812 3.114 0 50 CGAA CSc1ccc(NC(=O)Nc2ccccn2)cc1 398765 HMQIKKWZJYUPEX-UHFFFAOYSA-N 259.334 3.448 0 50 CGAA COc1ccc(NC(=O)Nc2ccccc2)cc1OC 450170 COCWPAAJXSDSGA-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA COc1ccccc1[C@H](CC(=O)N1CCCC1)c1ccco1 485816 ZPJYVWXWVBQORV-HNNXBMFYSA-N 299.370 3.433 0 50 CGAA biogenic Cc1ccc(C)c(OCC(=O)c2ccc(O)cc2O)c1C 1792407 XYMLEQCHVMWMSZ-UHFFFAOYSA-N 286.327 3.285 0 50 CGAA C[C@H](Cc1ccccc1)C(=O)c1ccccc1C(=O)O 3132809 DELFHFCCBOSSCA-GFCCVEGCSA-N 268.312 3.446 0 50 CGAA c1ccc(OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1 4744863 IGTWRNUWEKFZFX-UHFFFAOYSA-N 296.282 3.044 0 50 CGAA CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)Nc1ccon1 4805965 YRNRUPOLSNWABP-LLVKDONJSA-N 294.738 3.433 0 50 CGAA CCOc1ccccc1NC(=O)NC(=O)c1ccccc1 4838635 GOBKDBPVTCLEJG-UHFFFAOYSA-N 284.315 3.047 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2ccc(C)cc2)c1 6699119 USDHELAZCDFIOF-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA Cc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 6706472 MFEVFBHUPXRARU-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA COc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2ccccc2)cc1 6730851 JDPSFDZTYQAKRT-UONOGXRCSA-N 299.370 3.340 0 50 CGAA CCc1ccc(CN(C)c2nc(C)nc3oc(C)nc23)cc1 55387017 UZXVOACMMMMQEM-UHFFFAOYSA-N 296.374 3.433 0 50 CGAA CC(C)c1cc(O)n(-c2nc3ccccc3s2)n1 100129739 AIHKPHFSYXBPSN-UHFFFAOYSA-N 259.334 3.311 0 50 CGAA Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)C 9252460 GQNZMXHWUSUDJX-UHFFFAOYSA-N 286.331 3.435 0 50 CGAA COC(=O)N1N=N[C@@]2(C)[C@]1(C)[C@@]1(C)C(C)=C(C)[C@]12C 101043366 POIHGQLOFITAJY-RQJABVFESA-N 263.341 3.329 0 50 CGAA Cc1nn(C2CCCCC2)c2[nH]c(C3CCOCC3)nc12 20542781 JVNIRHRSSRVPNF-UHFFFAOYSA-N 288.395 3.467 0 50 CGAA CC1=C(C(=O)OC(C)C)[C@H]2C[C@@](C)(N1)Oc1ccccc12 20375183 PDIZOUKWAWOXPK-GUYCJALGSA-N 287.359 3.098 0 50 CGAA Nc1cc(C(F)(F)F)ccc1NCC(F)(F)F 34939596 MKXHWHHJYIUHDH-UHFFFAOYSA-N 258.165 3.262 0 50 CGAA Fc1ccc(Br)c(OC(F)(F)F)c1 95483584 XGCQEUWGRZELMX-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA Fc1ccc([C@@H]2OCC[C@H]2N[C@H]2CCCSC2)cc1F 252487386 WFIOYOKVOVTRIX-GLQYFDAESA-N 299.386 3.280 0 50 CGAA c1cncc(CN2CCO[C@@H](CC3CCCCC3)C2)c1 65393666 XIVHJYDKSHTLFJ-KRWDZBQOSA-N 274.408 3.253 0 50 CGAA O=C(Oc1ccc(-c2csnn2)cc1)c1ccco1 1387534 NMVYQLDAQWKSHY-UHFFFAOYSA-N 272.285 3.017 0 50 CGAA N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2 4350610 DTKPOBDBQAIYNS-UHFFFAOYSA-N 282.362 3.132 0 50 CGAA biogenic COc1ccccc1/C(=C\c1ccccc1)C(=O)O 5746366 GHIYKYUBHWCPTK-SDNWHVSQSA-N 254.285 3.320 0 50 CGAA in-vitro C[C@H](N)c1nc(Cc2ccccc2Cl)cs1 334605207 ZMRPBZPQFPDWTE-QMMMGPOBSA-N 252.770 3.407 0 50 CGAA Oc1ccc(CN(CC2CC2)c2ccnc(C3CC3)n2)cc1 131493759 NLRHKPBYVMLKTF-UHFFFAOYSA-N 295.386 3.476 0 50 CGAA CCc1cc(CN2CCCC[C@@H]2CCN2CCCC2)on1 72475178 YTAMBMBUOZUICS-MRXNPFEDSA-N 291.439 3.077 0 50 CGAA OCc1sc2c(F)cccc2c1Br 220280370 SQMLOIOVDATPBP-UHFFFAOYSA-N 261.115 3.295 0 50 CGAA Cc1cc(NC(=O)N2CC[C@H](C(=O)O)C2)c2ccccc2c1 263091800 SNZNVXKGWJPZFE-ZDUSSCGKSA-N 298.342 3.087 0 50 CGAA C[C@@H]1[C@@H](c2ccccc2)CCN1c1cccc(C(=O)O)n1 263403349 JUDGOGMIKZLSSJ-OCCSQVGLSA-N 282.343 3.162 0 50 CGAA c1cnn(-c2ccc(-c3cc(C4CC4)ncn3)cc2)c1 426425475 QNNIKBUNTOIBKI-UHFFFAOYSA-N 262.316 3.207 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2csc(C)n2)cc1C 96131895 UDPAFYVERZQIGU-SNVBAGLBSA-N 290.388 3.260 0 50 CGAA CC(=O)c1cccc(-c2ccc(C(N)=O)c(Cl)c2)c1 96166622 CTFPKMIWFWDUSA-UHFFFAOYSA-N 273.719 3.309 0 50 CGAA Nc1ccc(SC(F)(F)F)cc1-c1cc[nH]n1 261508781 WWXDHUDDRBKHLN-UHFFFAOYSA-N 259.256 3.271 0 50 CGAA C[C@H]1CN(Cc2ccccc2)C[C@H](C)C1NCCCF 170605244 AXQQFKGITZRPCL-GJZGRUSLSA-N 278.415 3.092 0 50 CGAA CC(C)N(C)c1cccc(NC(=O)c2ccccc2O)c1 170623459 BAYWDPQUZIHQNZ-UHFFFAOYSA-N 284.359 3.489 0 50 CGAA CC(C)c1ccc(NC(=O)c2coc(CO)c2)cc1 635069158 KPNYFXLUDHJBPH-UHFFFAOYSA-N 259.305 3.148 0 50 CGAA CNCCCOc1ccc(OCc2ccccc2)cc1 2844377 NWSJGDGXSQPYML-UHFFFAOYSA-N 271.360 3.254 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)O)c(Br)c1 1602249 PJNXDLJWFAAMPA-UHFFFAOYSA-N 287.153 3.210 0 50 CGAA in-vitro O=C(O)CCN1CCC[C@H]1c1cccc(Br)c1 238160887 HYNLTLWXHJIZGQ-LBPRGKRZSA-N 298.180 3.061 0 50 CGAA O[C@H]1CCN(CC2CCC(F)(F)CC2)[C@@H](C2CC2)C1 1772700422 ANOBNSFXSPCXEO-UONOGXRCSA-N 273.367 3.047 0 50 CGAA COc1ccc(Cl)cc1CNCc1ccco1 5019528 PJORGLNTFZJBIV-UHFFFAOYSA-N 251.713 3.231 0 50 CGAA O=c1c(-c2nc3ccccc3[nH]2)coc2cc(O)ccc12 5687460 XPPVMMLPPOVCOG-UHFFFAOYSA-N 278.267 3.042 0 50 CGAA CCCC[C@@H](CC)C(=O)N1CCN(Cc2ccco2)CC1 16605196 MUJWYXAALFISIX-OAHLLOKOSA-N 292.423 3.140 0 50 CGAA CCn1cnc(-c2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)c1 1875385669 YPVATSVWYJFMFR-KKSFZXQISA-N 297.402 3.043 0 50 CGAA Cc1cnc(F)c(CSc2ncc3ccccn23)c1 1875316722 CWDKMOPFAMVNHZ-UHFFFAOYSA-N 273.336 3.469 0 50 CGAA CSc1cncc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1 1875320040 DHPYJPIQWBUMAX-CQSZACIVSA-N 298.411 3.433 0 50 CGAA c1cn2c(n1)CC[C@H](CN[C@@H]1CCC[C@@H](C3CC3)C1)C2 328625859 DOLYOCWWCWVMTO-FVQBIDKESA-N 273.424 3.004 0 50 CGAA O=C1c2ccccc2C(=O)N1CNc1ccc(Cl)cc1 71174 JJQGFPZQXDRFHC-UHFFFAOYSA-N 286.718 3.006 0 50 CGAA COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 102548 CWFBASOZASNDMT-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA O=C(Nc1ccccc1C(=O)O)c1ccccc1Cl 138857 WLHKISBWQLYHFT-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA CCO[P@](C)(=O)C1(C(=O)OCc2ccccc2)CC1 301458 CXBOUKJYOCTPQB-IBGZPJMESA-N 282.276 3.207 0 50 CGAA O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12 307531 QSPKURPSCTYUBO-UHFFFAOYSA-N 256.232 3.305 0 50 CGAA O=S(=O)(Nc1cccnc1)c1ccc2ccccc2c1 383458 SCMYLUCEZWLKJS-UHFFFAOYSA-N 284.340 3.036 0 50 CGAA O=C(O)[C@H](NCc1ccc(Cl)cc1)c1ccccc1 390849 XDAZZJZQPKVWHH-CQSZACIVSA-N 275.735 3.256 0 50 CGAA CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1)C2 427702 JKCCBJPERVOVSS-CYBMUJFWSA-N 297.354 3.413 0 50 CGAA COc1cccc(C(=O)NCCc2cccc(Cl)c2)c1 461644 INNQODUGKLKXTF-UHFFFAOYSA-N 289.762 3.321 0 50 CGAA CCCSC(=O)Nc1cc(OC)ccc1OC 1590368 OHQBATZOJVSXEA-UHFFFAOYSA-N 255.339 3.379 0 50 CGAA COc1ccc(CCNCCc2ccc(OC)cc2)cc1 1998906 LDYNNMUCKWFGGL-UHFFFAOYSA-N 285.387 3.079 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1cccs1 3358148 FTVVGKIOKQTAOO-JTQLQIEISA-N 261.346 3.248 0 50 CGAA COC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]1c1ccccc1 2774177 WKJFCDMOKUFFGZ-GJZGRUSLSA-N 295.338 3.215 0 50 CGAA CC(C)(C)NC[C@H](O)COc1ccc(Cl)cc1Cl 4834122 LGXQNCLTQPJWBA-JTQLQIEISA-N 292.206 3.121 0 50 CGAA CCOC(=O)c1cccc(OC(=O)c2cccs2)c1 9880744 VYHSAISOIFYWOV-UHFFFAOYSA-N 276.313 3.144 0 50 CGAA CCc1c(C)nc2cc(-c3ccc(F)cc3)nn2c1O 100583664 DGZUHSILTHUYRI-UHFFFAOYSA-N 271.295 3.112 0 50 CGAA CCN(CCOc1c(C)cccc1C)Cc1cc(C)[nH]n1 55036187 RDRPKVLUVVMCCY-UHFFFAOYSA-N 287.407 3.236 0 50 CGAA c1ccc2c(c1)Cc1cc(CN3CCOCC3)ccc1-2 23280935 QSGHUOVIMLGUJC-UHFFFAOYSA-N 265.356 3.090 0 50 CGAA C1CCC([C@@H]2[C@H]3CCCN3CCN2[C@@H]2CCSC2)CC1 22078510 SCAYWBJPDCRYKZ-BRWVUGGUSA-N 294.508 3.221 0 50 CGAA COCc1ccccc1CN[C@@H](C)c1ccc2c(c1)OCO2 119569808 OMLOPAFFKBSIDL-ZDUSSCGKSA-N 299.370 3.413 0 50 CGAA Cc1cc(C(=O)N2C[C@H](c3ccccc3C)C[C@H]2C)[nH]n1 121084239 LYGZEULKXPOKNW-ZIAGYGMSSA-N 283.375 3.045 0 50 CGAA COc1cccc(-c2cc(=O)c3ccccc3o2)c1 39314 KIEVPIBIYKKJRJ-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic,in-vitro O[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 127819 ODJMJEOJZGQCCD-LLVKDONJSA-N 266.138 3.300 0 50 CGAA biogenic O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1 1433338 UVCOILFBWYKHHB-UHFFFAOYSA-N 288.709 3.269 0 50 CGAA biogenic,world O[C@@H]1Cc2ccccc2[C@@H]1Sc1nc2ccccc2[nH]1 4002907 RYVATGWKVRMSLP-CABCVRRESA-N 282.368 3.313 0 50 CGAA CC(C)(C)[C@H]1CCCN(C(=O)Nc2cccnn2)CC1 151926638 NMDLCFYEHNYSBN-LBPRGKRZSA-N 276.384 3.157 0 50 CGAA O=C([C@H]1CC2CCC1CC2)N1CCC[C@@H]1C1CCOCC1 334218122 DMCZMJFDJGNEAJ-YQEWQEHLSA-N 291.435 3.230 0 50 CGAA CN1CCCC[C@@H]1CCN1CC[C@@H](Oc2ccccc2)C1 370495557 YYDJKCLQJGFDJT-SJLPKXTDSA-N 288.435 3.014 0 50 CGAA Cc1ccccc1C1CC(NC[C@@H](CO)c2cccnc2)C1 376800894 DJOABLBSZKDPRA-ADKAHSJRSA-N 296.414 3.002 0 50 CGAA CCNC(=O)c1ccc(-c2cccc([C@@H](C)OC)c2)o1 426509597 XEDHUQKEJBVYHI-LLVKDONJSA-N 273.332 3.404 0 50 CGAA Cc1cc(-c2ccc(-c3ccn[nH]3)cc2)c(=O)[nH]c1C 96140843 IVRIAFHMKBXLLC-UHFFFAOYSA-N 265.316 3.049 0 50 CGAA CC(C)(C)OC(=O)N1CCC(n2cc(Cl)cn2)CC1 261494427 XJGFXWMMTOEADD-UHFFFAOYSA-N 285.775 3.109 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1C(=O)NC(C1CC1)C1CC1 584894176 PCEIGNJDJMGURD-MRXNPFEDSA-N 267.372 3.395 0 50 CGAA O=C(Nc1ccc2nccn2c1)N(Cc1ccoc1)C1CC1 1354646512 NFYIQRCRYSJWCG-UHFFFAOYSA-N 296.330 3.124 0 50 CGAA CNc1nc(C)cc(NCCn2c(C)cc3ccccc32)n1 952970580 WBXVVTIZSZSDSX-UHFFFAOYSA-N 295.390 3.202 0 50 CGAA CCn1c(C)cc2cc(NC(=O)[C@@H]3CCCCN3)ccc21 952975318 ISMRSNJIMADCGQ-HNNXBMFYSA-N 285.391 3.050 0 50 CGAA COc1ccc(CNc2nc(C)cs2)c(OC)c1 83478497 NGQAXZYYGIPPIZ-UHFFFAOYSA-N 264.350 3.081 0 50 CGAA in-vitro O=C(N1CCC[C@H](c2ccccc2)CC1)C1(O)CCCC1 171212896 PIVQCRIWGUWLRS-INIZCTEOSA-N 287.403 3.088 0 50 CGAA COc1ccc(-c2csc(N3CCO[C@H](C)C3)n2)cc1 684497656 AJOWWHOXWVLRFQ-LLVKDONJSA-N 290.388 3.044 0 50 CGAA COc1ccccc1OCCN1CC[C@H](C)[C@H](C)C1 101771954 QTEPPUOVUCXBTM-UONOGXRCSA-N 263.381 3.052 0 50 CGAA CN(Cc1ccc(-n2ccnc2)cc1)C1CCSCC1 216057508 RAUDAZZYTNBURY-UHFFFAOYSA-N 287.432 3.200 0 50 CGAA CCSC[C@H](C)N(C)CCn1cnc2ccccc21 1857670328 IBCXSYVIZXKDIE-ZDUSSCGKSA-N 277.437 3.110 0 50 CGAA Cc1ccccc1CNC(=O)/C=C/c1ccccc1 451263 IKQJPGLNXOZQNY-VAWYXSNFSA-N 251.329 3.325 0 50 CGAA CCCCCOCC(=O)Nc1cc2c(cc1Cl)OCO2 120885254 JPZOWYJRZWCFED-UHFFFAOYSA-N 299.754 3.214 0 50 CGAA Clc1cccc(CN2CCN(Cc3ccco3)CC2)c1 19360235 NFXXJJMEIQUEOZ-UHFFFAOYSA-N 290.794 3.251 0 50 CGAA COC(=O)c1cccc(NC(=O)Nc2cccc(F)c2)c1 5879580 DGBMPOJEXPGIFO-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA O=C(C1CC1)N1CCC[C@@H](CCc2cccc(F)c2)C1 12297244 YKKKYVSRQKKNHS-AWEZNQCLSA-N 275.367 3.407 0 50 CGAA Cc1ccc(C)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1 12915079 BOFVRBMUCCXDKL-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA COc1ccc(CNC(=O)c2ccc(C)s2)cc1OC 13744384 PGVXYVITGNOZGY-UHFFFAOYSA-N 291.372 3.004 0 50 CGAA Cc1ccc2nc(C)cc(NC(=O)c3ccccn3)c2c1 16649751 ZFHWPNKVIVZNHF-UHFFFAOYSA-N 277.327 3.499 0 50 CGAA CCN(CC)CCN(C)CC[C@@H](C)c1ccccc1 19634224 KFAIMIHEEPEODQ-MRXNPFEDSA-N 262.441 3.454 0 50 CGAA Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 19701947 XYOZPCKKENHWOG-UHFFFAOYSA-N 264.284 3.182 0 50 CGAA Cc1cccc(C2=N/C(=C\c3cccc(F)c3)C(=O)O2)c1 4509330 KKYDPJDATLWDTM-GDNBJRDFSA-N 281.286 3.479 0 50 CGAA c1cn2ccc(-c3ccc(-c4cn[nH]c4)cc3)cc2n1 1875247321 ZTJQYIBARLTCTQ-UHFFFAOYSA-N 260.300 3.391 0 50 CGAA CC(=O)c1ccnc(-c2ccc(-c3cn[nH]c3)cc2)c1 1875247679 NYXGVEIKSPOOPK-UHFFFAOYSA-N 263.300 3.341 0 50 CGAA O=C(c1ccc(Br)cc1)c1cccnc1 2584594 IDGVUIHZWDVXOQ-UHFFFAOYSA-N 262.106 3.075 0 50 CGAA in-vitro CCCNC(=O)c1cccc(CN[C@H](C)C2(Cl)CC2)c1 863983304 FPWFXLPSSYIDTL-GFCCVEGCSA-N 294.826 3.076 0 50 CGAA c1cc(OC[C@@H]2C[N@@]2C2CCC2)cc(-c2ccncc2)c1 1875378360 BATSTTOMQMQZHG-PXNSSMCTSA-N 280.371 3.364 0 50 CGAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Cl)cc1 135733876 XIRVDRLLUMERCX-RBJBARPLSA-N 293.750 3.025 0 50 CGAA C[C@@H](CC(=O)N1CCCc2c(Cl)ccnc21)C1CC1 1775998237 CNDBUBDJHCNSTM-JTQLQIEISA-N 278.783 3.450 0 50 CGAA Cc1ncccc1CN1CCC[C@@H]1c1cccnc1 336590121 CZVVQNHGKGSXQB-MRXNPFEDSA-N 253.349 3.122 0 50 CGAA c1ccc(CCc2nc(-c3ccc4c(c3)OCO4)no2)cc1 4744867 UVECBODHZDUVSZ-UHFFFAOYSA-N 294.310 3.251 0 50 CGAA Cc1ccc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 104834774 VAYWMPKIIUSIMT-BQFCYCMXSA-N 270.420 3.306 0 50 CGAA Cc1noc2[nH]c(=NCCC3CC3)cc(C(F)(F)F)c12 2325823965 JXTQFPSWRAHSAJ-UHFFFAOYSA-N 285.269 3.184 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 88332 LNYSGUPQTHXQMJ-CYBMUJFWSA-N 275.373 3.035 0 50 CGAA C[C@@H]1CCCC[C@@H]1n1cnc2cc(C(=O)O)ccc21 257674 CQDSMHFDHHLAIS-MFKMUULPSA-N 258.321 3.486 0 50 CGAA CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21 292352 BBGDAGYXUQTPKY-UHFFFAOYSA-N 295.342 3.397 0 50 CGAA COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1 295600 VIUTVHGOAOMQHY-UHFFFAOYSA-N 276.723 3.183 0 50 CGAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cnccn1 437351 LWDQDINLOWAZSL-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA O=C(NCc1ccncc1)Nc1ccccc1Cl 455276 LBGMHAZENHVMDX-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA Cc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1 455657 WAMIXESKRHMCJC-UHFFFAOYSA-N 284.384 3.051 0 50 CGAA Oc1ccc(-c2csc(NCc3ccco3)n2)c(O)c1 459879 SXRZRHXMBKQFDZ-UHFFFAOYSA-N 288.328 3.426 0 50 CGAA Cc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1C 780061 VEGFMHWDYZPFPE-UHFFFAOYSA-N 295.382 3.267 0 50 CGAA O=C(Nc1cccnc1)c1cc(F)c(Cl)nc1Cl 4284759 OCJUEOQWPCKADH-UHFFFAOYSA-N 286.093 3.175 0 50 CGAA CC1=C(C)C[C@@H](C(=O)Nc2ccccc2F)[C@@H](C(=O)O)C1 4902280 UULPFEWSKCWMFT-NEPJUHHUSA-N 291.322 3.211 0 50 CGAA C(=C/c1cccc(N2CCNCC2)c1)\c1ccccc1 67883638 GGWCGLDPZZEVKQ-MDZDMXLPSA-N 264.372 3.267 0 50 CGAA O=C(CC1(Cn2cccc2)CCCCC1)Nc1ncc[nH]1 409414746 WFWHFVJTGHXUCQ-UHFFFAOYSA-N 286.379 3.191 0 50 CGAA CCCC[C@H](C)S(=O)(=O)N[C@H](C)c1ccccc1 252510462 ZLJAXSWAPHFPHR-QWHCGFSZSA-N 269.410 3.246 0 50 CGAA Cc1c(NCc2ncc([C@H](C)O)s2)cccc1N(C)C 252507268 WFQWMIOJLYVQLS-NSHDSACASA-N 291.420 3.183 0 50 CGAA c1ccc(-c2nn[n+](-c3ccccc3)n2-c2ccccc2)cc1 1603340 GDLNKECVZZJSBY-UHFFFAOYSA-N 299.357 3.211 0 50 CGAA O=C(Nc1ccccc1)[C@@H]1CCCN(c2ccccc2)C1=O 432062153 KTHMDAWIUPINRT-INIZCTEOSA-N 294.354 3.068 0 50 CGAA c1ccc(CN2CC[C@H](Nc3ccc4cc[nH]c4n3)C2)cc1 72152150 CECSEVYSFIBBIE-INIZCTEOSA-N 292.386 3.249 0 50 CGAA CC[C@H]1CCCCN1C1=CC(=O)OC12CCCCC2 4558407 CZEWJLLRPFPNGW-ZDUSSCGKSA-N 263.381 3.395 0 50 CGAA Cc1ccc2nc([C@H]3CCCN3Cc3nc[nH]c3C)[nH]c2c1 77506095 BLYUYVSSBCSUJH-MRXNPFEDSA-N 295.390 3.240 0 50 CGAA COC(=O)c1c(Br)ccc(Cl)c1F 75914942 XLNVTYSVAJKDPU-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA COC(=O)c1cccc(-c2nccn2CCc2ccco2)c1 71422449 QEMPNRVJGXHIBI-UHFFFAOYSA-N 296.326 3.172 0 50 CGAA C[C@@H](c1ccon1)N(C)Cc1ccccc1Cn1cccn1 215441507 KMUADKXSYSLOBP-AWEZNQCLSA-N 296.374 3.112 0 50 CGAA Cc1nc(CN2CC3CC2(C(F)(F)F)C3)sc1C 335127870 OOPMRRNPVPWUBG-UHFFFAOYSA-N 276.327 3.287 0 50 CGAA CCc1cnc(CNC(=O)c2cn(C)c3ccccc23)s1 173048533 RQFXTOCCXSLCIU-UHFFFAOYSA-N 299.399 3.127 0 50 CGAA C[C@H]1CCN(CCCC(=O)O)[C@@H]1c1cccc(F)c1 175306072 IKPZDDYDUNXVBD-NHYWBVRUSA-N 265.328 3.073 0 50 CGAA Cc1cc(F)cc(NC(=O)N(C)C[C@@H]2CCCCO2)c1 96148044 HEWFWVRURAWKSQ-AWEZNQCLSA-N 280.343 3.167 0 50 CGAA C[C@H](Oc1ccc(-c2ccc3ncccc3c2)cc1)C(N)=O 96132600 LMUPRTSZWKSJPD-LBPRGKRZSA-N 292.338 3.154 0 50 CGAA CC[C@@H](C)c1ccc(-c2nc(N(C)C)n(C)n2)cc1 426724060 WXSNWBFQDJOVRA-LLVKDONJSA-N 258.369 3.062 0 50 CGAA CC(C)Cc1cc(C(=O)N[C@@H](C)Cc2cccs2)on1 91350807 VAUBUPCQLJSBNR-NSHDSACASA-N 292.404 3.296 0 50 CGAA CCSc1ccc(CC(=O)O)c(Br)c1 238300218 AHZSUHRNZASVES-UHFFFAOYSA-N 275.167 3.188 0 50 CGAA CCCCCC[C@@H](C(=O)OCC)N1CCCCC1 96026391 SYHLDVISSBKQGI-AWEZNQCLSA-N 255.402 3.374 0 50 CGAA c1cnc2c(-c3ccc(-c4nnn[nH]4)cc3)cccc2c1 95166241 WFJAYCREJJTBNX-UHFFFAOYSA-N 273.299 3.082 0 50 CGAA CC(C)C[C@@H]1CCN(C(=O)c2ccnc(C(C)C)n2)C1 244899952 ZTMQZZHJEDJSOX-ZDUSSCGKSA-N 275.396 3.108 0 50 CGAA CCN1C[C@H](CNc2ccnc3c(C)c(C)ccc23)CC1=O 823102368 GJQHCRPWBHUMIW-AWEZNQCLSA-N 297.402 3.132 0 50 CGAA COc1ccc(-c2cc(-c3ccco3)ncn2)cc1 824693112 XVFUUIRUVXSRSO-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA CCOc1ccc([C@@H](CC)NCc2nccn2C)cc1 952970472 AMAMSAIODPTTLC-OAHLLOKOSA-N 273.380 3.060 0 50 CGAA CC(C)(C)OC(=O)Cc1ccccc1OCc1ccon1 408518539 MNGUGUZSERQXMS-UHFFFAOYSA-N 289.331 3.138 0 50 CGAA COc1cc(CN[C@H]2CCCc3c(OC)cccc32)ccn1 194844013 BYUAHVMGMPJARU-INIZCTEOSA-N 298.386 3.266 0 50 CGAA C[C@@H](CN(C)Cc1ccccc1C(=O)O)c1nccs1 570934042 WAECQNRJTMIHQG-NSHDSACASA-N 290.388 3.077 0 50 CGAA Cc1ccccc1CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 230054865 MGQXLYCWRGIGKJ-BPUTZDHNSA-N 273.376 3.213 0 50 CGAA CCC(=O)Nc1ccc(OC(=O)c2ccc(F)cc2)cc1 12137940 LZNQTUIPLBPPAF-UHFFFAOYSA-N 287.290 3.393 0 50 CGAA CC(=O)/C=C1/Nc2ccccc2N(c2ccccc2)C1=O 18145114 PZZXISSYDMOSEG-RVDMUPIBSA-N 278.311 3.250 0 50 CGAA Nc1cnccc1-c1ccc(OC(F)(F)F)cc1 166774981 RGAITLQZJWHHKF-UHFFFAOYSA-N 254.211 3.229 0 50 CGAA Cc1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)c(Cl)c1 20168277 KWYKJDIACOEHTR-CHWSQXEVSA-N 283.799 3.136 0 50 CGAA CC(C)C[C@@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O 12382159 KUNWQLSOSUPYFK-CQSZACIVSA-N 277.364 3.039 0 50 CGAA Cc1cc(N2CCC[C@H]2c2cc(C)on2)c2c(C)noc2n1 1875286083 FKZXBBWKKKEXMC-ZDUSSCGKSA-N 298.346 3.478 0 50 CGAA CC(C)c1ccccc1CC(=O)NCC[C@@H]1CCO[C@@H]1C 1875316130 WOLGXJNMPSZHIA-HUUCEWRRSA-N 289.419 3.284 0 50 CGAA c1csc([C@@H]2CCCCN2CCCc2cn[nH]c2)n1 20998800 NBQDPWPLQDAYJY-ZDUSSCGKSA-N 276.409 3.026 0 50 CGAA CCCN1CCC[C@H](NCc2cccc(O)c2Cl)C1 952990970 NQBBCKVHHGDGJH-ZDUSSCGKSA-N 282.815 3.010 0 50 CGAA O=C(NCCC1CC1)Nc1csc2ncccc12 2325796656 BALPGQQNSAXKAG-UHFFFAOYSA-N 261.350 3.218 0 50 CGAA Fc1c[nH]cc(F)c1=Nc1ccc(OCC2CC2)cc1 2325854422 DAKKFQCWDRMUHW-UHFFFAOYSA-N 276.286 3.314 0 50 CGAA CC(C)(C)[C@@H]1COC(CC2=N[C@H](C(C)(C)C)CO2)=N1 56890 WCCCBUXURHZPQL-QWRGUYRKSA-N 266.385 3.063 0 50 CGAA O=C1C(Cl)=C(Nc2ccccc2)C(=O)N1c1ccccc1 83116 IJYHJPUCQKQUMP-UHFFFAOYSA-N 298.729 3.122 0 50 CGAA COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1 194044 SPQJBAUZMNPEHF-UHFFFAOYSA-N 296.301 3.465 0 50 CGAA COc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 202075 HSLJICOYFKROTA-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA Nc1nc2ccc(NC(=O)c3ccccc3)cc2s1 341573 QYAOPDWNAYHNHC-UHFFFAOYSA-N 269.329 3.131 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccnc2)c1C 373643 PGRJFLZRGMDJCU-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA S=C1N(c2ccccc2)[C@@H](c2ccccc2)N2CCCN12 382130 UDEODCYGUXPGKW-INIZCTEOSA-N 295.411 3.413 0 50 CGAA CO[C@](C)(c1ccccc1)[C@](C)(O)c1ccccc1 393316 NACJJXQFPDJAQO-IAGOWNOFSA-N 256.345 3.456 0 50 CGAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2ccccc2C1 461343 UCQKTQXYHINMRV-ZWKOTPCHSA-N 277.367 3.375 0 50 CGAA COc1ccc(Cc2nc(-c3ccccc3)no2)cc1 563891 SCUABNYBDTVXMF-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA C[C@@H](NCCO)[C@H](C)C(c1ccccc1)c1ccccc1 2496799 OHQOVQBFELGAJG-JKSUJKDBSA-N 283.415 3.425 0 50 CGAA Cc1ccnc(NC(=O)Cc2c(F)cccc2Cl)c1 2801055 GSEUSXXCZYNKJG-UHFFFAOYSA-N 278.714 3.364 0 50 CGAA COCCNCCCOc1cc(C)ccc1C(C)(C)C 3003821 ZDLBVGLILMBRMO-UHFFFAOYSA-N 279.424 3.297 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2cccc(C)c2C)c1 4840973 BKTRGQRFLPANIB-UHFFFAOYSA-N 283.327 3.481 0 50 CGAA CC(C)Sc1nnc(NC(=O)c2ccccc2)s1 7321726 FNJQQISAIOWVER-UHFFFAOYSA-N 279.390 3.291 0 50 CGAA Cc1ccc(-c2cc(=O)n3c(nc4ccccc43)[nH]2)cc1 101374770 KIPFXVJDTQKCFV-UHFFFAOYSA-N 275.311 3.151 0 50 CGAA Cn1c([C@@H]2CC(=O)N(C3CCCCC3)C2)nc2ccccc21 27755907 SHJFLKVYMVPGRS-CYBMUJFWSA-N 297.402 3.222 0 50 CGAA Cc1ncn(Cc2nc(-c3ccccc3Cl)oc2C)n1 67805641 ONMRQVDIBSMAPL-UHFFFAOYSA-N 288.738 3.252 0 50 CGAA Cc1ccccc1-c1nc(CN2CCC[C@H](CN)C2)c(C)o1 67713219 JRAZCKDAVZJEQI-OAHLLOKOSA-N 299.418 3.129 0 50 CGAA Nc1nnc(OCc2ccc(Cl)cc2Cl)s1 62715963 SRBGQVCOPUJXRL-UHFFFAOYSA-N 276.148 3.006 0 50 CGAA C[C@H](NC[C@@H]1CCc2ccccc21)[C@@]1(C)CCCO1 252484783 GHLJCDXTUXRIBM-JLJPHGGASA-N 259.393 3.264 0 50 CGAA CCCN(CCO)Cc1ccc2cccc(Cl)c2n1 219503182 JIVPRPLGPCQMEY-UHFFFAOYSA-N 278.783 3.093 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)c1cc(C)nc(C)c1 215472262 UHEMUCNBJQZUCS-UHFFFAOYSA-N 272.348 3.262 0 50 CGAA Cc1ccc2ncc(-c3ccnc(CO)c3)cc2c1 426438554 HUVFTPITFKOEDA-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA Fc1ccc(OC2CCN(C[C@@H]3CCCOC3)CC2)cc1 336837931 OZSQADUNPQCDLV-AWEZNQCLSA-N 293.382 3.096 0 50 CGAA CCCCn1ccnc1[C@H]1CCCN(c2ccncc2)C1 95352779 SRXAKRMJLNDTNV-HNNXBMFYSA-N 284.407 3.462 0 50 CGAA CC(C)c1ccnc(NC[C@H](O)c2ccccc2Cl)n1 95355211 WNANMZMGAPAKIO-AWEZNQCLSA-N 291.782 3.399 0 50 CGAA Cc1cc(C)c(CN[C@@H](C)CN2CCCCCC2)cn1 584889865 QSXMMJXSRUQYAA-INIZCTEOSA-N 275.440 3.053 0 50 CGAA C[C@H]1[C@H](C(=O)N(C=O)c2ccccc2)[C@H]2C=C[C@H]1C21CC1 584904458 KENDNWOXFGYWMR-MIGQKNRLSA-N 281.355 3.024 0 50 CGAA Cc1[nH]c2ccccc2c1Cc1ncnn1C(C)(C)C 670439303 ITXZXCMBDKXSJT-UHFFFAOYSA-N 268.364 3.414 0 50 CGAA NCc1cccc(-c2nccc(C3CCCC3)n2)c1 71761184 WPLOJZGJYDSVOB-UHFFFAOYSA-N 253.349 3.260 0 50 CGAA Fc1cc(Br)c2nc(Cl)ncc2c1 77032062 XTEWVYPXKPYPRE-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA in-vitro Cc1cn(-c2ccccc2)nc1C(=O)N[C@@H]1CCCC1(C)C 186270212 QBTWOIXHFIEEIW-OAHLLOKOSA-N 297.402 3.489 0 50 CGAA COc1cc(-c2noc(-c3ccc(C(C)=O)cc3)n2)ccn1 170606356 ZGBBFHQFRXAZTA-UHFFFAOYSA-N 295.298 3.010 0 50 CGAA CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccco1 170619396 QBDLUJWEKOKOBV-GFCCVEGCSA-N 260.318 3.039 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1 473601 LYVVGPWDBFLRDS-IZZDOVSWSA-N 285.318 3.164 0 50 CGAA CC(C)c1cccc(OC/C=C/CN2CCOCC2)c1 12383077 OMJUVJKJCSWCNK-ONEGZZNKSA-N 275.392 3.077 0 50 CGAA CC(C)c1nnc(NC(=O)Nc2ccc(F)cc2)s1 17995765 OGSMHTJDYNUVJI-UHFFFAOYSA-N 280.328 3.445 0 50 CGAA Cc1cc(C[C@@H](C)NC(=O)Nc2cccc(C)c2C)n[nH]1 158546286 VOUOWBJEUJMJII-LLVKDONJSA-N 286.379 3.088 0 50 CGAA Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 435832 JSTXCWJWQKRPIU-UHFFFAOYSA-N 270.719 3.254 0 50 CGAA in-vitro CCn1c(S)nnc1[C@H](C)Oc1cc(C)cc(C)c1 6605325 ALUPWDXRUPLLEB-NSHDSACASA-N 277.393 3.344 0 50 CGAA in-vitro Cc1cccc(-c2nnc([C@@H](C)N(C)Cc3ccon3)o2)c1 739929509 CAHQKOKNUDZRIE-GFCCVEGCSA-N 298.346 3.226 0 50 CGAA Cc1nc(CN2CCC[C@@H]2[C@H]2CCCC[C@]2(C)O)oc1C 346704641 YXAGOCDKUCDHFJ-INMHGKMJSA-N 292.423 3.197 0 50 CGAA Oc1ccc2c(-c3nc([C@@H]4CCCO4)no3)cccc2c1 864233107 GOCVCNXELSLUTB-AWEZNQCLSA-N 282.299 3.447 0 50 CGAA O=C1N[C@H](c2cccc(CC3CCC3)c2)Nc2cnccc21 1875269921 CWEDTJWQSRJWMT-QGZVFWFLSA-N 293.370 3.278 0 50 CGAA O=C1C[C@H](c2ccc(-c3cccc(O)c3Cl)s2)CN1 2325866025 YICCZIVPGAPYMU-QMMMGPOBSA-N 293.775 3.378 0 50 CGAA COC(=O)c1cccc(NC(=S)N2CCCCCC2)c1 136313 YFTJHKCTZJNMCG-UHFFFAOYSA-N 292.404 3.046 0 50 CGAA CC(C)c1nc(CN2CCCCC[C@H]2CCO)cs1 342022960 QQFHNBMGMQJUCB-AWEZNQCLSA-N 282.453 3.394 0 50 CGAA CCO[P@](=O)(c1ccccc1)[C@H](O)c1ccccc1 196693 ZSXYYFGHGVAOPG-HNAYVOBHSA-N 276.272 3.318 0 50 CGAA CC(=O)c1sc(Nc2ccc3c(c2)OCO3)nc1C 440484 NLYLZZAQCKNVQY-UHFFFAOYSA-N 276.317 3.126 0 50 CGAA CCOc1cc(OCC)c(C=O)cc1Br 453475 CYOFUOVYTQUDML-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA O=S(=O)(Oc1ccccc1)c1ccc(Cl)cc1 1577062 FQIJSBUGQPNMQA-UHFFFAOYSA-N 268.721 3.108 0 50 CGAA CCC(C)(C)c1ccc(OCCOC(C)=O)cc1 1672883 ICMMKRCNCRTGKF-UHFFFAOYSA-N 250.338 3.316 0 50 CGAA Cc1nc2ccnn2c(N[C@@H](C)c2ncsc2C)c1C 2356159408 ZDPHOPZJJJYSGX-JTQLQIEISA-N 287.392 3.284 0 50 CGAA CO[C@]1(c2ccc(Cl)cc2)OC(=O)c2ccccc21 4268389 GIRCIBDWDIADAZ-OAHLLOKOSA-N 274.703 3.358 0 50 CGAA Cc1ccc(C(=O)Nc2ccn(Cc3ccccc3)n2)cc1 4839428 CPRLPBSFHISYTH-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA COc1ccc([C@@H](C)NC(=O)[C@@H](C)Oc2ccccc2)cc1 6730852 JDPSFDZTYQAKRT-ZIAGYGMSSA-N 299.370 3.340 0 50 CGAA C=CCN(CC=C)[C@@H](C(=O)O)c1ccc(OC(C)C)cc1 55132781 POUREQYQUNIWCE-MRXNPFEDSA-N 289.375 3.274 0 50 CGAA C/C=C/CC(=O)Nc1ccnn1Cc1cccc(Cl)c1 55254711 JCGUADGYCUATHS-NSCUHMNNSA-N 289.766 3.490 0 50 CGAA c1cncc([C@H]2CCCN2Cc2nnc(-c3ccco3)o2)c1 346978644 ULVMHLYVTAQWPY-CYBMUJFWSA-N 296.330 3.062 0 50 CGAA CCOC(=O)c1cccnc1-c1cc(OC)ccc1F 67841581 MDTORLABZRKWGK-UHFFFAOYSA-N 275.279 3.073 0 50 CGAA COc1cc(-c2cccc3nc(C)ccc23)ncn1 20599990 LUSJLTUNVBDCMF-UHFFFAOYSA-N 251.289 3.009 0 50 CGAA CC[C@@H](NCc1ccc2cn[nH]c2c1)c1nccs1 119844392 YSOFTHNFPLZCOW-GFCCVEGCSA-N 272.377 3.260 0 50 CGAA Cc1cc(C)c2c(c1)CCCN2C(=O)c1cc(C)nc(O)c1 121337159 ISGYZZYHUNMTEJ-UHFFFAOYSA-N 296.370 3.305 0 50 CGAA CCc1ccc(N2COc3cc4c(cc3C2)OCO4)cc1 427600 IIHFIUOWDVKENO-UHFFFAOYSA-N 283.327 3.334 0 50 CGAA O=C1[C@@H]2CCCN2[C@@H](c2ccccc2)N1c1ccc(F)cc1 75403011 WTGQSROIIWLTRZ-DLBZAZTESA-N 296.345 3.336 0 50 CGAA Cc1ccc([C@H]2CC(=O)Nc3c2c(O)nn3C(C)C)cc1C 72119300 AYLRTWGLFUSXDM-CYBMUJFWSA-N 299.374 3.261 0 50 CGAA O=C(CCc1ccc2ccccc2n1)N1CC(C2CCC2)C1 487771663 PCKPJLPXMNKUHE-UHFFFAOYSA-N 294.398 3.426 0 50 CGAA Cc1cc(C)c(C(=O)NCc2ccccc2-n2ccnc2)o1 175244513 NKJWXQZQKJMDHH-UHFFFAOYSA-N 295.342 3.012 0 50 CGAA O=C(c1cc(Cl)c[nH]1)N1CCCC[C@@H]1c1cccnc1 426428302 SVHAGCGDYNGAGB-CQSZACIVSA-N 289.766 3.431 0 50 CGAA Cc1ccc2c(NC(=O)N[C@@H]3CCSC3)cccc2n1 96148772 FAGGVKWJLBOTMB-LLVKDONJSA-N 287.388 3.170 0 50 CGAA Cc1ccc(F)c(NC(=O)N2CCC(F)(F)CC2)c1 96148441 NEGPXMHDGBCMPX-UHFFFAOYSA-N 272.270 3.397 0 50 CGAA Cc1cccc(-n2nc(C3CC3)nc2-c2cc[nH]n2)c1C 96161126 LUQNGXIHRHUEDX-UHFFFAOYSA-N 279.347 3.152 0 50 CGAA O=C(Nc1scnc1C1CC1)[C@H]1CCc2cccnc21 333402708 FWFSIYZBVUEMCT-NSHDSACASA-N 285.372 3.084 0 50 CGAA O=C1C=C(NC2CCCCC2)CC2(CCCCC2)O1 252509891 YXNVMEPOQAZYKH-UHFFFAOYSA-N 263.381 3.442 0 50 CGAA Cc1ccc(CC2(N[C@@H](C)Cn3ccnc3C)CC2)cc1 534584222 JHKDEXZVNAGUGM-HNNXBMFYSA-N 283.419 3.253 0 50 CGAA O=C(O)c1cc(Br)c2occc2c1F 953109747 LRLWRVKUGNQOAY-UHFFFAOYSA-N 259.030 3.033 0 50 CGAA COc1ccc(CC[C@H](C)NCc2cc(C3CC3)n[nH]2)cc1 584888953 OOAWETBTKWPNNI-ZDUSSCGKSA-N 299.418 3.407 0 50 CGAA CC(C)(C)NCc1c(F)cccc1Br 85476909 AAUHDKJYLQABFB-UHFFFAOYSA-N 260.150 3.476 0 50 CGAA in-vitro COc1cc2oc(C(=O)O)c(C)c2cc1Br 186262 ZTBDHNNWJHIQRX-UHFFFAOYSA-N 285.093 3.211 0 50 CGAA COc1cc(NC(=O)c2scnc2C)ccc1Cl 194730762 AFGBBBLXLJFJHT-UHFFFAOYSA-N 282.752 3.366 0 50 CGAA CC[C@@H](NC(=O)NCC1(SC)CCC1)c1nccs1 194981174 NNOSRSHRMKLWDD-SNVBAGLBSA-N 299.465 3.179 0 50 CGAA CCN(CCCC(=O)O)Cc1cc2ccccc2o1 1616019024 ZJUJDRKMHNHMRI-UHFFFAOYSA-N 261.321 3.120 0 50 CGAA Cc1cc(NC(=O)CCc2cccnc2)n([C@H](C)C2CC2)n1 1506430452 ZQUNPBWIZLMPNB-CYBMUJFWSA-N 298.390 3.129 0 50 CGAA Cc1nc(CN[C@@H]2CCCC23CCOCC3)c(C)s1 225726658 BTSXBESCQVBKKR-CQSZACIVSA-N 280.437 3.199 0 50 CGAA CCCc1cc(=O)oc2cc(C)cc(OCC(C)=O)c12 4387699 SKHDLSYCDYYDFP-UHFFFAOYSA-N 274.316 3.022 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccc(C(C)=O)cc1 5041342 UYPCDBXPXSZPRM-UHFFFAOYSA-N 298.342 3.220 0 50 CGAA Cc1ccc(OCCNC(=O)c2cccc(Cl)c2)cc1 5638111 ZVTMADZGGMSLLX-UHFFFAOYSA-N 289.762 3.457 0 50 CGAA O=Cc1cccc(OC(=O)c2cccc(Cl)c2)c1 5757079 UOTHYGUPQGFVKK-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA COc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1 13550240 COJMWDCZTXXVLH-UHFFFAOYSA-N 298.367 3.486 0 50 CGAA CCc1cccc2c(C(=O)C(=O)Nc3nccs3)c[nH]c12 13858143 BIMRKUSBOBKFTM-UHFFFAOYSA-N 299.355 3.008 0 50 CGAA CCCNC(=O)C1CCN(Cc2ccccc2Cl)CC1 16606294 XTNSJONHUQHHAB-UHFFFAOYSA-N 294.826 3.078 0 50 CGAA c1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1 19728677 OZNSKRSCCUWRHB-UHFFFAOYSA-N 296.414 3.028 0 50 CGAA O=C(Nc1noc2ncccc12)c1ccc2ncccc2c1 1875247281 IWNYSQRWDMUIKK-UHFFFAOYSA-N 290.282 3.023 0 50 CGAA Brc1ccccc1OCc1ccccn1 19422114 APVLSMPTXATIRL-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro COCc1cc(CN[C@@H]2CCOC[C@H]2C(C)C)ccc1F 925098267 SXLHUXTUHBCYHA-DOTOQJQBSA-N 295.398 3.123 0 50 CGAA Cn1ncc(C2CC2)c1CNc1nc2ccc(F)cc2o1 894558544 QMITXLKEOQGHEI-UHFFFAOYSA-N 286.310 3.190 0 50 CGAA O=C(O)c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1 179233611 JITOWRONCDATIE-UHFFFAOYSA-N 283.274 3.149 0 50 CGAA CCCNC(=O)N1c2ccc(F)cc2CC[C@@H]1C 2980402 AEFKGNKHEBGABF-JTQLQIEISA-N 250.317 3.086 0 50 CGAA CCOc1ccc(NC(=O)CC2C[C@H]3C[C@@H]3C2)cc1 2325841089 CHWVBPPRIHNHPJ-STQMWFEESA-N 259.349 3.460 0 50 CGAA Fc1cccc2cc(CN=c3cc[nH]cc3Cl)cnc12 2325854745 SGIJSVRGOJTESP-UHFFFAOYSA-N 287.725 3.456 0 50 CGAA Cc1cc(F)c2c(c1)N[C@H](C(=O)NCC1(C)CC(C)C1)C2 2325863580 OVHRXNLDDDCAAK-XNYLIXPXSA-N 290.382 3.023 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccccc1)CC2=O 119644 LSNAIAZDYNHRCT-LBPRGKRZSA-N 268.312 3.422 0 50 CGAA Cc1cccc(NC(=O)CCN2CCC[C@H](C)C2)c1 176300 TUTMXUDWEVNJIT-AWEZNQCLSA-N 260.381 3.056 0 50 CGAA COc1ccc(CCN[C@H]2CCCC[C@@H]2C)cc1OC 263239 KYBPMCAXERXFFP-ZFWWWQNUSA-N 277.408 3.415 0 50 CGAA COc1ccc(C(=O)OCc2ccc(F)cc2F)cc1 273167 AZUBMUUDSLDVPH-UHFFFAOYSA-N 278.254 3.330 0 50 CGAA CCN(CC)C(=O)Cc1ccc2c3c(cccc13)CC2 280870 NBCAQJHFLWACPV-UHFFFAOYSA-N 267.372 3.349 0 50 CGAA COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1 314991 FRINAVHAQPHEQI-UHFFFAOYSA-N 298.411 3.450 0 50 CGAA COc1cc(OC)c(Cc2ccccc2)c(OC)c1 394569 YTQHXEQIYCMRGS-UHFFFAOYSA-N 258.317 3.303 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1O 442524 SKURKOISSKUGTC-UHFFFAOYSA-N 291.734 3.372 0 50 CGAA Cc1ccc(CNC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 460798 LORNAEWQWKXNKC-ZDUSSCGKSA-N 287.334 3.218 0 50 CGAA CCCn1nccc1Nc1nc2c(C)cccc2cc1CO 2356140578 MQSRXKBJLLDMIA-UHFFFAOYSA-N 296.374 3.386 0 50 CGAA Cc1cccc(Cl)c1OCCCn1ccnc1 2900131 LZNHPFPXUHCVLE-UHFFFAOYSA-N 250.729 3.314 0 50 CGAA COc1ccc(C(=O)c2ccc(F)c(F)c2)cc1F 4268467 SCVGMAXPCKQIJB-UHFFFAOYSA-N 266.218 3.344 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(O)cc2)c1C 9814390 BDTKMINVENPNFX-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA O=C(Nc1ccc(F)cc1F)[C@@H]1C[C@H]2CC[C@H]1C2 101788628 QGEMVMFPUKWEOJ-ATZCPNFKSA-N 251.276 3.340 0 50 CGAA Oc1nc(C(F)F)nc2ccc(Br)cc12 309067577 AIJRKKNKZCBDDI-UHFFFAOYSA-N 275.052 3.036 0 50 CGAA Cc1cccc(C[C@H]2CC(=O)N(C3CCCCC3)C2=O)c1 100469400 YSETTXKTZRIJTR-HNNXBMFYSA-N 285.387 3.245 0 50 CGAA CC1(C)[C@H]2CC(COC(=O)C(=O)c3ccccc3)C[C@H]1C2 101083820 BCOBXUIXXIDNAF-GJZGRUSLSA-N 286.371 3.485 0 50 CGAA COc1ccc(-c2nc(Cc3ccccc3)n[nH]2)c(C)c1 65525965 NMTXLFCHGUAFQN-UHFFFAOYSA-N 279.343 3.380 0 50 CGAA CO[C@H](c1ccccc1)c1nc(Cc2ccccc2)n[nH]1 65465840 YYHPETUOLWUDGO-MRXNPFEDSA-N 279.343 3.131 0 50 CGAA Cc1cc(N2CCSCC2)nc2cc(F)ccc12 23550056 HYZRLZSKOHVLRI-UHFFFAOYSA-N 262.353 3.236 0 50 CGAA C[C@@H](Oc1cccc(/C=C/c2ccccc2)c1)C(N)=O 65407415 RLLQOERPWHDWES-OCHBPSSRSA-N 267.328 3.110 0 50 CGAA Cc1ccc(CO)cc1NCc1cn2c(C)cccc2n1 357172710 NJCLGABOHLXAJW-UHFFFAOYSA-N 281.359 3.056 0 50 CGAA Cc1cccc([C@@H](CC(=O)O)N2Cc3ccccc3C2=O)c1 2597308 PKQAUOKQVRHJGS-MRXNPFEDSA-N 295.338 3.167 0 50 CGAA COC(=O)c1cnn(-c2cccc(Cl)n2)c1C(C)(C)C 38537328 DPWMHTOIURWYFO-UHFFFAOYSA-N 293.754 3.005 0 50 CGAA in-vitro C[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CC1(F)F 335563642 UYJPYWUTJJDUNC-OAHLLOKOSA-N 279.330 3.438 0 50 CGAA Cc1nc(CCCC(=O)N[C@H]2CCCC2(C)C)cs1 174960208 UGKVQWVQAIEEJF-ZDUSSCGKSA-N 280.437 3.469 0 50 CGAA C[C@H]1CCCCN1C(=O)c1ccccc1OC1CC1 288207023 UCAKYBSEBLUMKV-LBPRGKRZSA-N 259.349 3.242 0 50 CGAA COC(=O)c1cc(F)cc(-c2cccc(OC)c2)c1 97757190 ADFAHOWDDLCABC-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA C[C@@]1(c2ccccc2)CCC(=O)N(CCc2ccccn2)C1 91289110 ABQQNFKLGPLGKB-LJQANCHMSA-N 294.398 3.204 0 50 CGAA Cc1n[nH]c(=NCCCOC2CCCC2)c2ccccc12 534652952 RYYGAONIFKSJKP-UHFFFAOYSA-N 285.391 3.121 0 50 CGAA CCn1ccc(C(=O)N[C@@H]2CCc3ccccc3C2)c1C 873819982 SVMXTWGPXCEVNB-MRXNPFEDSA-N 282.387 3.104 0 50 CGAA C[C@H](N)[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)s2)C1 269288209 TVXJXEJYOIBZCF-BZCKNUJPSA-N 298.839 3.001 0 50 CGAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc[nH]c1 109246779 KZRFBEPNXNORLT-UHFFFAOYSA-N 277.327 3.253 0 50 CGAA CCn1ccnc1[C@H]1OCC[C@@H]1N[C@H](C)CCC=C(C)C 275726454 ZJGJJRBSSCKHDQ-PMPSAXMXSA-N 291.439 3.458 0 50 CGAA CC[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 186386987 RQDQBZNAKOXVFI-AWEZNQCLSA-N 255.317 3.257 0 50 CGAA CC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1 95099912 AATATIAROAAKIN-SNVBAGLBSA-N 272.270 3.292 0 50 CGAA in-vitro CCCc1nc(CN2CCOCC3(CCC3)C2)cs1 170595234 SCUGULXEGOLDGT-UHFFFAOYSA-N 280.437 3.098 0 50 CGAA Cc1nc2ccccc2nc1CSC[C@@H]1CCCO1 192678947 VIXJFYQAEBFFDH-LBPRGKRZSA-N 274.389 3.350 0 50 CGAA Cc1ccc([C@@](C)(O)CN[C@H]2CCCc3occc32)o1 192900282 UUAQQNPGXPIJDT-BBRMVZONSA-N 275.348 3.056 0 50 CGAA CNC(=O)Cc1nc(-c2csc3ccccc23)cs1 194362886 NIRPSSZTNBCAMC-UHFFFAOYSA-N 288.397 3.313 0 50 CGAA C[C@@H](c1ccc(F)c(F)c1)N(C)Cc1occc1C(=O)O 583699057 ZNEMYXATZBPRJT-VIFPVBQESA-N 295.285 3.449 0 50 CGAA c1ccc2c(CCN[C@H]3C[C@H]4CC[C@H]3C4)c[nH]c2c1 101219440 BFECIGCDJBMKMC-DCGLDWPTSA-N 254.377 3.489 0 50 CGAA Nc1nc(CCCNCc2ccc(Cl)s2)cs1 1506430831 YTXZXMIOILHEOR-UHFFFAOYSA-N 287.841 3.163 0 50 CGAA CCc1nccn1C[C@@H](C)NCc1ccc2[nH]c(C)cc2c1 1506427010 WEPHOLLZYUACGK-CQSZACIVSA-N 296.418 3.414 0 50 CGAA O=C(/C=C/c1ccccc1)N1CCc2ccccc2C1 450412 LDIIACNKONNAKC-ZHACJKMWSA-N 263.340 3.285 0 50 CGAA CCOc1ccc(NC(=O)N2CCCCCC2)cc1 4858099 WJSQGUFULIVCFO-UHFFFAOYSA-N 262.353 3.493 0 50 CGAA Cc1ccc(SCC(=O)Cn2nnc3ccccc32)cc1 5929915 MOPVCASHNJLMTM-UHFFFAOYSA-N 297.383 3.101 0 50 CGAA CCC(=O)Nc1cccc(OC(=O)c2cccs2)c1 12137755 CBWRIDYRKBBAPE-UHFFFAOYSA-N 275.329 3.316 0 50 CGAA Cc1cc(Br)ccc1-n1cccc1C(=O)O 12404886 ZSOGSKXKWUEKLR-UHFFFAOYSA-N 280.121 3.246 0 50 CGAA COC(=O)CC1CCN(Cc2ccccc2Cl)CC1 15423824 MTIDPPCFDAZMES-UHFFFAOYSA-N 281.783 3.115 0 50 CGAA CCCN(Cc1ccc(NC(C)=O)cc1)CC1CC1 16662874 FQSFWBBHBJYTEX-UHFFFAOYSA-N 260.381 3.267 0 50 CGAA CCN(CC)CCN(C)[C@H](C)CCc1ccccc1 19636950 UVPMHKWYOHYMCI-MRXNPFEDSA-N 262.441 3.281 0 50 CGAA Cc1ccc(-c2noc(C)c2C(=O)O)c(Br)c1 164324218 QKPPVTGBZJOLAT-UHFFFAOYSA-N 296.120 3.419 0 50 CGAA CC(C)(O)CCn1ccnc1-c1ccnc2ccccc12 1857678374 FDDALBQUIIOQSX-UHFFFAOYSA-N 281.359 3.259 0 50 CGAA C[C@H]1CCCCN1C(=O)c1ccc(Br)o1 476463 GDJWDAMVXQWKOI-QMMMGPOBSA-N 272.142 3.057 0 50 CGAA CN[C@@H](CC(C)(C)C)C(=O)N[C@H](c1ccccc1)C1CC1 387623822 CPVGCLHACHUMGY-JKSUJKDBSA-N 288.435 3.278 0 50 CGAA CN1Cc2cc(-c3ccc4c(c3)CCC4=O)ccc2C1=O 1242155665 AMGFHUKXGJRNBK-UHFFFAOYSA-N 277.323 3.068 0 50 CGAA O=C(Nc1ccccc1F)[C@@H]1CC(Cc2ccccc2)=NO1 1875358831 LFNGIUFHOTTZIV-INIZCTEOSA-N 298.317 3.152 0 50 CGAA CCOC(=O)c1[nH]c(C)cc1-c1ccc(F)c(F)c1 1772715860 BKRPYHNBXJAIGF-UHFFFAOYSA-N 265.259 3.445 0 50 CGAA c1ccc(-c2cc(-c3ccc(N4CCCC4)nn3)on2)cc1 2100482367 UGFLZAPCMOEUJL-UHFFFAOYSA-N 292.342 3.399 0 50 CGAA Cc1ccc([C@](C)(O)CNCc2ccc3c(c2)CCCC3)o1 2325744468 MBERFEQXXBRFLI-LJQANCHMSA-N 299.414 3.464 0 50 CGAA Cc1c(C)n(C[C@@H](O)CNCc2ccco2)c2ccccc12 86827 ATYFJNBTKOAQSM-HNNXBMFYSA-N 298.386 3.002 0 50 CGAA COc1cc(C[C@@H](C)N2CCCCCC2)ccc1O 212895 NRKUJXDJFLOKFF-CYBMUJFWSA-N 263.381 3.208 0 50 CGAA O=C(O)c1cc2ccc1CCc1ccc(cc1)CC2 391259 SWTPMSKJIWTBTQ-UHFFFAOYSA-N 252.313 3.269 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)NC1CCCC1 435272 JHGKWBPXOJCJNR-UHFFFAOYSA-N 270.332 3.322 0 50 CGAA CC[C@H]1CCCCN1C(=O)c1ccc(F)cc1F 464328 QAEMVAHWDLXMCL-NSHDSACASA-N 253.292 3.370 0 50 CGAA O=Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1 732149 FDTQMDRKRSBWKF-UHFFFAOYSA-N 266.275 3.491 0 50 CGAA CS(=O)(=O)Nc1ccc(CSc2ccccc2)cc1 859157 QPAQDRYJGJGQDV-UHFFFAOYSA-N 293.413 3.350 0 50 CGAA Cc1cccc(C(=O)OCCOc2ccccc2)c1 2816497 CGEUORGGQPQIHD-UHFFFAOYSA-N 256.301 3.231 0 50 CGAA C[C@@H]([C@@H](O)c1ccc2c(c1)CCCC2)N1CCCCC1 3684568 RUELEOXXLSELNB-KBXCAEBGSA-N 273.420 3.473 0 50 CGAA O=C(O)c1ccc(CCCc2ccc(C(=O)O)cc2)cc1 4790098 NDAMHHDFKXHJFX-UHFFFAOYSA-N 284.311 3.258 0 50 CGAA O=C(CN1CCCCC1)Nc1ccc(C(F)(F)F)cc1 6883099 NKAJDQCOGFCASS-UHFFFAOYSA-N 286.297 3.130 0 50 CGAA CC(C)COc1cccc(C(=O)NCc2ccco2)c1 10279063 FNYIIFSFRHTAHG-UHFFFAOYSA-N 273.332 3.244 0 50 CGAA COc1cccc2c(N3CCO[C@H](C4CCC4)C3)nccc12 413483955 YIFODMKLFPPXGW-KRWDZBQOSA-N 298.386 3.249 0 50 CGAA CSC(C)(C)CN[C@@H](C)Cc1ccc(O)cc1 133987037 REZITOPCMWCHPO-NSHDSACASA-N 253.411 3.054 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)NC2CCCC2)c1 13710126 MUZMHXNBUUVEPS-ZDUSSCGKSA-N 261.365 3.130 0 50 CGAA OCC[C@H]1CCCCN1Cc1ccc(Br)cc1 23114919 QPQMTCJYGDZTJX-CQSZACIVSA-N 298.224 3.186 0 50 CGAA COc1ccc2[nH]c(CN[C@@H](C)CC(C)(C)OC)cc2c1 65397779 ZXQRJTRZFPAZIF-LBPRGKRZSA-N 290.407 3.470 0 50 CGAA Nc1nn(C(=O)[C@@H]2C[C@@H]2c2ccccc2)c2ccccc12 252490977 LGVOLYKDNGKQIJ-ZIAGYGMSSA-N 277.327 3.062 0 50 CGAA Cc1ccc(C)c(NC(=S)NCc2ccncc2)c1 7526138 CKBUBMUKYFKZQF-UHFFFAOYSA-N 271.389 3.185 0 50 CGAA OC[C@@H]1CCCCCN1Cc1cc(F)cc(Cl)c1 216212911 GVSQOFCPLNKIJZ-AWEZNQCLSA-N 271.763 3.216 0 50 CGAA COc1ccc2c(c1)OCC[C@@H]2Nc1ncc(C)c(C)n1 362403577 VGGDKIXXIIKCMM-AWEZNQCLSA-N 285.347 3.038 0 50 CGAA CC[C@@H](NC(=O)c1ccc(OC)c(F)c1)c1nccs1 219144621 FVPFTGAHVKNSGY-LLVKDONJSA-N 294.351 3.172 0 50 CGAA C[C@H](c1ccncn1)N(C)Cc1ccc2c(ccn2C)c1 215563306 LVLUSHZVBOPQJH-CYBMUJFWSA-N 280.375 3.161 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N2[C@@H](C)CCC2(C)C)cc1 490737374 YWRDOTRNQLXKDM-LBPRGKRZSA-N 286.375 3.214 0 50 CGAA Cc1cnc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)[nH]1 216222238 GSDXCJGOYUMYJE-CQSZACIVSA-N 287.338 3.225 0 50 CGAA FC(F)(F)c1n[nH]c2cc(Br)ccc12 75884081 GMYSAWPFYXURBS-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA CCOCCCNC(=O)CC12CC3CC(CC(C3)C1)C2 41590852 FBDZVCIMAGGXIZ-UHFFFAOYSA-N 279.424 3.136 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCO2)ccc1Cl 284614072 IQQYTAHYKLZTSA-CABCVRRESA-N 293.794 3.432 0 50 CGAA COc1cccc(-c2noc(-c3ccc(C)o3)n2)c1 174853706 QGQJFBCZFBJOMG-UHFFFAOYSA-N 256.261 3.314 0 50 CGAA CCCCc1cn(C2CCN([C@@H](C)CC3CC3)CC2)nn1 48130368 KGGDEHQHTHCCQE-AWEZNQCLSA-N 290.455 3.446 0 50 CGAA CCc1noc(CC)c1Cc1nc(-c2ccccc2)no1 176472325 HGFHCSISSNADDN-UHFFFAOYSA-N 283.331 3.440 0 50 CGAA O=C(CCc1ccoc1)N[C@H](c1ccccc1)C1CC1 177091610 YQHWYCMOZXNDAX-QGZVFWFLSA-N 269.344 3.480 0 50 CGAA CC[C@@H](c1cccnc1)N(C)C(=O)c1nc2ccccc2[nH]1 426552036 PXDJHJFGRPFYLZ-HNNXBMFYSA-N 294.358 3.181 0 50 CGAA CC(C)[C@H]1CN(c2ncc(C(F)(F)F)s2)CCCO1 292692167 ACLYRJDKWTXFRZ-SECBINFHSA-N 294.342 3.413 0 50 CGAA CCCCn1c(S)nc2c(sc3ncccc32)c1=O 334160157 LPHKYZFNGHZJOR-UHFFFAOYSA-N 291.401 3.095 0 50 CGAA Cc1ccc2nccc(-c3nc([C@H]4CCOC4)no3)c2c1 96151500 AMCZBMVVGHUXOL-NSHDSACASA-N 281.315 3.097 0 50 CGAA CCc1cc(C[C@H]2COc3c(cccc3OC)C2)nc(C)n1 95372654 NOSMCKUJPVPJKS-ZDUSSCGKSA-N 298.386 3.150 0 50 CGAA Oc1cccc(CN(CCCc2cccnc2)C2CC2)c1 244795658 RLBPHQSJGKXJMC-UHFFFAOYSA-N 282.387 3.384 0 50 CGAA CC1=NO[C@@H](CSc2cncc(Br)c2)C1 2325772624 HOXCKLWJYVBDSW-SECBINFHSA-N 287.182 3.101 0 50 CGAA OCc1c(Cl)ccc(Cl)c1Br 263623459 HRFXQJZQBUOOHH-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA O=C(O)CCc1ccc(-c2nc3ccccc3[nH]2)cc1 534633626 DZAYIZLQMBNQTF-UHFFFAOYSA-N 266.300 3.247 0 50 CGAA CCOC(=O)Cc1cccc2c1[nH]c1ccccc12 642882202 BBVZIQCCSPOKEB-UHFFFAOYSA-N 253.301 3.427 0 50 CGAA COc1ccc(-c2cccc(C=O)c2F)cc1C=O 725242652 QGPSVUFNDHUETI-UHFFFAOYSA-N 258.248 3.126 0 50 CGAA Cc1ncsc1CN[C@@H](C)c1ccc(CN(C)C)cc1 585134993 SMXDQSJWNQXOKB-LBPRGKRZSA-N 289.448 3.364 0 50 CGAA CCc1onc(-c2sccc2Cl)c1C(=O)O 675058007 UUZONUMDKVPJOE-UHFFFAOYSA-N 257.698 3.317 0 50 CGAA CCN(CC)C(=S)SCc1csnc1OC 952993821 KQLALKUIMOAPPT-UHFFFAOYSA-N 276.452 3.012 0 50 CGAA Fc1cccc2sc(I)nc12 95935605 GGSANUIWQDTJJX-UHFFFAOYSA-N 279.077 3.040 0 50 CGAA in-vitro CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccc(C3CC3)cc2)C1 643772653 MIWWEKYXFDHQLB-SJORKVTESA-N 297.402 3.249 0 50 CGAA Cc1ocnc1C(=O)Nc1ccc(Cc2ccncc2)cc1 194785038 GXMLFQAJZHFXEC-UHFFFAOYSA-N 293.326 3.221 0 50 CGAA CCC[C@@H]1CCCCN1C(=O)c1cccc(CC(=O)O)c1 653644602 YXNWGQWFJALOED-OAHLLOKOSA-N 289.375 3.109 0 50 CGAA COCCCCN[C@H](Cc1ccncc1)c1ccccc1 1615587504 FVCOCFLQNBZJPZ-GOSISDBHSA-N 284.403 3.382 0 50 CGAA CCOc1cc(C(=O)NC2CCCCC2)ccc1OC 4868107 UNBICDRRSBGGSA-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA CCC(=O)Nc1ccc(OC(=O)c2ccccc2OC)cc1 12137957 ASDAECWIPWKSHH-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CCN2 12648526 KWCCHKFPRQBBFJ-UHFFFAOYSA-N 262.353 3.158 0 50 CGAA COC(CSc1ccc(Br)cc1)OC 15042042 VQIHHPAQCBLSQG-UHFFFAOYSA-N 277.183 3.160 0 50 CGAA Cc1c(C(=O)NCC23CCC(CC2)C3)cnn1C(C)C 378419801 FXORGBWMWQANTN-UHFFFAOYSA-N 275.396 3.083 0 50 CGAA C[C@@H]1Cc2n[nH]cc2CN(C(=O)C[C@H]2CCCC[C@H]2C)C1 952993939 LWVWYNFQLDBTGT-MGPQQGTHSA-N 289.423 3.147 0 50 CGAA FC(F)c1ccc(OCc2cc3n(n2)CCCC3)nc1 1875304689 RASFXFYNHQICDF-UHFFFAOYSA-N 279.290 3.131 0 50 CGAA Cc1cc(C(=O)O)cc(C)c1CNC(=O)OC(C)(C)C 1772716227 ZZKDEKSLLKIKSC-UHFFFAOYSA-N 279.336 3.026 0 50 CGAA CC1(C)C[C@H](O)CCN(C(=O)c2ccc(Cl)s2)C1 296887149 JMZHKOVNLOXQQP-SECBINFHSA-N 287.812 3.025 0 50 CGAA O[C@H]1C[C@@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2C1 1800412263 WWKCJSCKOCARFU-PJXYFTJBSA-N 286.202 3.196 0 50 CGAA O=C(NCCC1CC1)c1cccc(-c2ccccc2)n1 2325824780 PVTIBIABZDHYRT-UHFFFAOYSA-N 266.344 3.279 0 50 CGAA NCc1ccc(C(=O)Oc2ccc(C(F)(F)F)cc2)cc1 2325841458 VXRSJZOQQKJNDF-UHFFFAOYSA-N 295.260 3.383 0 50 CGAA C[C@@H](c1ccccc1)N1CC[C@@](C(=O)O)(C(F)(F)F)C1 109920860 VNCJKABMRIDKEL-GXFFZTMASA-N 287.281 3.087 0 50 CGAA CCOc1ccc(C(=O)NCc2ccco2)cc1OCC 279251 OJAGHSBUCUMUCQ-UHFFFAOYSA-N 289.331 3.007 0 50 CGAA Cc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1 409055 PHQACFAMACBZPD-UHFFFAOYSA-N 295.791 3.127 0 50 CGAA CCCNC(=O)OCC12CC3CC(CC(C3)C1)C2 3894910 BYXLCXFKDWEQTP-UHFFFAOYSA-N 251.370 3.339 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N[C@H](C)[C@@H]1CCCO1 6742153 YMMYRRHBDQMLPB-MFKMUULPSA-N 282.771 3.337 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1F 8083423 BKUTVHMYLOAMGK-UHFFFAOYSA-N 273.263 3.115 0 50 CGAA Cc1cc([C@H](C)NCC(C)(C)CC(C)C)nn1C 225733483 FYNGGIXQKGLVLA-ZDUSSCGKSA-N 251.418 3.451 0 50 CGAA Cc1ccc(N2CCN(Cc3cccc(F)c3)CC2)cc1 55142241 ANMINECLKMAFRZ-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA Cc1ccc(-c2nn3c(O)cc(C)nc3c2C)cc1 100672304 CXOXIQRXBDJEQW-UHFFFAOYSA-N 253.305 3.027 0 50 CGAA CCCn1nc(C)c(Cn2cc([C@H]3CC=CCC3)nn2)c1C 67850529 WOBNQUXIEDGZOM-HNNXBMFYSA-N 299.422 3.373 0 50 CGAA CCc1cc(CN(C)C/C(C)=C/c2ccco2)on1 65433019 DJKJOLFCBGBKMJ-XYOKQWHBSA-N 260.337 3.365 0 50 CGAA CCN(C(=O)[C@H]1CCCOC1)c1ccc(Cl)cc1F 252478694 ASPJPGXVPATILR-JTQLQIEISA-N 285.746 3.259 0 50 CGAA C[C@H]1c2ccccc2N(NC(=O)Cc2ccccc2)[C@@H]1C 270426 WSUOATOSPAHMLQ-ZIAGYGMSSA-N 280.371 3.273 0 50 CGAA biogenic CC1(C)CC(=O)c2cnc3nc4ccccc4n3c2C1 217137 WLJXAUPQDHDBSH-UHFFFAOYSA-N 265.316 3.038 0 50 CGAA O[C@H](c1ccccc1)c1c(Cl)cncc1Cl 35287589 KYCIZKAWIZEYNS-GFCCVEGCSA-N 254.116 3.470 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)cc1 4111910 UJAGMSMITAZBSP-MRXNPFEDSA-N 298.317 3.266 0 50 CGAA CC1(C)S[C@@H](c2cccc3ccccc23)N[C@@H]1C(=O)O 5482339 GNBPQXOKHCBSOQ-KGLIPLIRSA-N 287.384 3.407 0 50 CGAA COC(=O)c1cc(OC(F)(F)F)ccc1Br 38537480 IETHWZNVMZUZKC-UHFFFAOYSA-N 299.042 3.134 0 50 CGAA in-vitro CNCCCOc1cccc(-c2ccc(C(=O)O)cc2)c1 32508992 NGCKNQAOVDEMQC-UHFFFAOYSA-N 285.343 3.040 0 50 CGAA FC(F)(F)c1cnc2[nH]ccc2c1Br 214476503 LIPCHFKGURKZPR-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA O[C@@H]1CCCC[C@H]1[C@H]1CCCN1Cc1ncc(C2CC2)o1 337280695 IUPBDXZENINISK-RRFJBIMHSA-N 290.407 3.068 0 50 CGAA CCc1ccccc1OC1CN(C(=O)c2cccs2)C1 82098677 JFCKSSYFUPPQSS-UHFFFAOYSA-N 287.384 3.214 0 50 CGAA O=C(Nc1ccc(Cl)cc1F)c1ccccc1O 42237437 NUQWCDAXACRITO-UHFFFAOYSA-N 265.671 3.437 0 50 CGAA in-vitro O=C(NCc1ccoc1)Nc1cccc2c1CCCC2 47703055 RCJNWEISCYANCX-UHFFFAOYSA-N 270.332 3.480 0 50 CGAA CCc1nc(C)cc(N2CCC[C@H](c3nccs3)C2)n1 225818807 RQISGEPKCAJJAU-LBPRGKRZSA-N 288.420 3.188 0 50 CGAA Cn1cncc1-c1ccc(C(=O)N2CCCCCC2)cc1 426693881 UTQJNZDDGQDAIT-UHFFFAOYSA-N 283.375 3.103 0 50 CGAA CC(C)(C)OC(=O)N1CCc2nccc(Cl)c2C1 147874957 QQPVEBBIRPERTK-UHFFFAOYSA-N 268.744 3.028 0 50 CGAA Cc1cc2cccc(-c3nc([C@@H]4CCOC4)no3)c2o1 96165395 AASAKCSXTDMKHS-LLVKDONJSA-N 270.288 3.295 0 50 CGAA CN(C)c1nc(NCCSC2CCCCC2)ncc1F 95355115 JWULXTVCSRPZQY-UHFFFAOYSA-N 298.431 3.160 0 50 CGAA O=C(O)c1ccc(C(F)(F)F)c(Br)c1 61717418 OWNPWXHFRGDHMC-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro Cc1ccccc1-c1cccc(CN2CC[C@@H](CN)C2)c1 97657328 UHUAGSZYCLPUJP-KRWDZBQOSA-N 280.415 3.443 0 50 CGAA Cc1nc([C@H](C)N(C)Cc2snnc2C)c(C)s1 244900049 ZVDSJBCUJHKNRV-QMMMGPOBSA-N 282.438 3.113 0 50 CGAA CCN1CC[C@H](N(C)C(=O)Nc2ccc(C)cc2)[C@@H](C)C1 245497916 VABHHMYFXPQMHN-HOCLYGCPSA-N 289.423 3.189 0 50 CGAA Cc1noc(C)c1CC(=O)N[C@@H]1CCCc2sccc21 186175728 BJEHMSDYBBBSRD-CYBMUJFWSA-N 290.388 3.089 0 50 CGAA C[C@@H](NCc1ccccc1)[C@@H]1COc2ccccc21 169159102 YKFPAHJGPZRWQF-CJNGLKHVSA-N 253.345 3.341 0 50 CGAA CCS[C@H]1CCCC[C@@H]1NCc1c(C)noc1C 190043967 UNSVCDYBOCCCOE-KBPBESRZSA-N 268.426 3.445 0 50 CGAA O=C1c2cccc3cccc(c23)N1C[C@@H]1CCCCO1 95356654 VDIIOHFCQUWXNG-ZDUSSCGKSA-N 267.328 3.369 0 50 CGAA CC(C)c1cc(NCCc2nncs2)nc(C(C)C)n1 1615586176 QUOKXNHWRYNBIS-UHFFFAOYSA-N 291.424 3.230 0 50 CGAA COCC(C)(C)CN[C@@H](C)C1=Cc2ccccc2OC1 1616037073 FNRVHXVELRPWNI-ZDUSSCGKSA-N 275.392 3.113 0 50 CGAA Cc1ncsc1CCN(C)CC[C@H](O)c1ccccc1 1529181703 UVXZHGDVZIQFAY-HNNXBMFYSA-N 290.432 3.050 0 50 CGAA Cc1ccc(OCC(=O)NC2CCCCC2)c(C)c1 445044 QFHOMUGKYJZUFN-UHFFFAOYSA-N 261.365 3.131 0 50 CGAA CCOC(=O)c1sc(-c2ccc(F)cc2)nc1C 7952262 JSUXMRIOSHOTNY-UHFFFAOYSA-N 265.309 3.434 0 50 CGAA in-vitro Cc1cc(O)c(Cl)cc1-c1ccc2[nH]nc(N)c2c1 1772711559 DLTQWCLZIIOBML-UHFFFAOYSA-N 273.723 3.480 0 50 CGAA C=CC(=O)Nc1ccc(Cl)cc1OC(F)(F)F 1772718333 SEKTVGOSAKYXJN-UHFFFAOYSA-N 265.618 3.363 0 50 CGAA C[C@H](CCc1ccccc1)NS(=O)(=O)c1cccs1 5060188 JXRNQNOXMBNKBD-GFCCVEGCSA-N 295.429 3.048 0 50 CGAA Brc1sc(Br)c2c1OCCO2 5480433 FHMRWRBNAIDRAP-UHFFFAOYSA-N 299.971 3.044 0 50 CGAA in-vitro Sc1nnc(-c2ccncc2)n1-c1ccccc1Cl 5687877 CHCYNQFNYGXOSI-UHFFFAOYSA-N 288.763 3.271 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(F)c1 12380865 ICWRFEWXWVPQLO-SNVBAGLBSA-N 277.270 3.371 0 50 CGAA COc1ccc(CC(=O)Nc2cc(C(C)(C)C)on2)cc1 12381596 MCHJMABPDJKBKJ-UHFFFAOYSA-N 288.347 3.162 0 50 CGAA CC(C)=CC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1 12581517 SVFIWSBJKGHIMH-HNNXBMFYSA-N 276.355 3.195 0 50 CGAA Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1 13122690 AZBWBPKELVSJMM-UHFFFAOYSA-N 260.190 3.139 0 50 CGAA in-vitro CCOc1cccc(C(=O)NCCCc2ccccc2)c1 13327977 OIFKIBXCDAYRJS-UHFFFAOYSA-N 283.371 3.448 0 50 CGAA CCn1c(S)nnc1[C@@H](C)Oc1ccccc1C 16990524 NKZWUXYAROERMI-SNVBAGLBSA-N 263.366 3.035 0 50 CGAA in-vitro CN(C(=O)c1csc2c1CCCC2)[C@@H]1[C@H]2CCC[C@H]21 1875295325 GOWHICOPTWZHOR-JYAVWHMHSA-N 275.417 3.497 0 50 CGAA Cc1c(-c2cnn3cccnc23)cncc1C(F)F 1875338726 JDWBGWHPBKFRMO-UHFFFAOYSA-N 260.247 3.037 0 50 CGAA CCn1cc(Cl)c(C(=O)Nc2ccc(F)cc2F)n1 1432207 ZOWAKNVFQBXYTC-UHFFFAOYSA-N 285.681 3.087 0 50 CGAA C[C@H]1Cc2cc([C@@H](C)Nc3ncc4c(n3)COC4)ccc2O1 2325775531 CDPAMJRFAJSHMN-WDEREUQCSA-N 297.358 3.003 0 50 CGAA c1nc(N2CCCC2)c2c3c(sc2n1)CCCC3 78244 LGCNXFADJBQMSC-UHFFFAOYSA-N 259.378 3.170 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(N(C)C)cc2)c1 129293 CNZIWGLGYPWGPY-UHFFFAOYSA-N 284.359 3.079 0 50 CGAA O=CN[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 173750 SBCCWJFZJULYCC-LBPRGKRZSA-N 293.164 3.054 0 50 CGAA CCSc1nnc(NC(=O)C2CCCCC2)s1 175560 AZNHGYCNDHSLCL-UHFFFAOYSA-N 271.411 3.169 0 50 CGAA CCSc1nnc2c3ccccc3n(CC)c2n1 176091 NYHLSBPYGMJTNA-UHFFFAOYSA-N 258.350 3.111 0 50 CGAA CC(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1 258852 MMEIEOIONWJJRR-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA COc1ccc(CNC2CCCC2)cc1Br 293370 YKMDVJNTWQQGOH-UHFFFAOYSA-N 284.197 3.490 0 50 CGAA Cc1cccnc1NC(=O)COc1ccc(Cl)cc1 437817 KKFZZAOQTKCKMM-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA CCOC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C 2732000 HOVHDWZFLGSYIW-LBPRGKRZSA-N 250.338 3.449 0 50 CGAA CCN(CC)C(=O)c1cccc(-c2cnn(CC)c2C)c1 2356136797 KIIPGCICGBWJQG-UHFFFAOYSA-N 285.391 3.360 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc(O)c1 4248195 QPXOYPGATASOSR-CQSZACIVSA-N 286.356 3.151 0 50 CGAA CCCN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1 6727158 CNBRLJOTYABTEG-UHFFFAOYSA-N 295.814 3.336 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2cccc(C)c2)cc1 6730772 GWXBXDQAVAYPRC-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)c1cccnc1NC 55342863 KEYRCHONRZNWTH-DHZHZOJOSA-N 295.386 3.299 0 50 CGAA FC(F)CN1CCCN([C@H]2C=CCCCCC2)CC1 225847498 ZJIKVAPKMBNTJN-AWEZNQCLSA-N 272.383 3.148 0 50 CGAA CCOCCOc1ccc(NC(=O)C(C)(C)C)cc1 9878571 SURAIJDRVGXTOM-UHFFFAOYSA-N 265.353 3.087 0 50 CGAA O=C(N[C@@H]1C[C@H]1C1CCCCC1)c1n[nH]c2ccccc12 468984657 MTGDYIZFKDFMLU-DZGCQCFKSA-N 283.375 3.262 0 50 CGAA CCc1nc(CN2C[C@@H](c3ccc(F)cc3)C[C@H]2C)no1 246652247 ALFWXNZQQQGVIL-YPMHNXCESA-N 289.354 3.149 0 50 CGAA FC(F)(F)c1cccc(CN2CC[C@@H](N3CCCC3)C2)c1 60374484 WGRRWEGLTNDWPS-OAHLLOKOSA-N 298.352 3.376 0 50 CGAA Cc1ccc(CSc2nnc(S)s2)cc1 25757825 YSRMWSMTNWPIDU-UHFFFAOYSA-N 254.405 3.428 0 50 CGAA Cc1ccoc1C(=O)NCCc1csc(C(C)C)n1 67982307 LKDIUWHIVMREQP-UHFFFAOYSA-N 278.377 3.140 0 50 CGAA O=C([C@@H]1CC[C@H]2CCCC[C@@H]2C1)N1CC(OC(F)F)C1 437585277 AUHBTLHUAVLYBO-IJLUTSLNSA-N 287.350 3.043 0 50 CGAA CCOC(=O)c1cc(C)sc1NC(=O)c1ccc(C)o1 355940 ATWWSQUNNVPQIM-UHFFFAOYSA-N 293.344 3.387 0 50 CGAA COC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2 1002486 DRHXGCDGQDITNU-UHFFFAOYSA-N 293.388 3.152 0 50 CGAA O[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1c1ccnc2ccncc12 281981989 VBNQLERRWZRELN-RPVQJOFSSA-N 297.402 3.150 0 50 CGAA O[C@@H](CCc1ccccc1)C1CCN(c2ccncc2)CC1 77375129 UCWCRENWYWHGJT-IBGZPJMESA-N 296.414 3.292 0 50 CGAA CC(C)[C@H]1C[C@@H](CC(=O)N2C[C@H](C)CC[C@@H]2C)CCO1 359066934 KWCPHBCXIBQILS-FXUDXRNXSA-N 281.440 3.475 0 50 CGAA CC(C)NC(=O)C(C)(C)Oc1ccc(Cl)cc1 382456 GVCTUJJQCNIZCJ-UHFFFAOYSA-N 255.745 3.022 0 50 CGAA CO[C@H]1CCCN(c2ncc(C(F)(F)F)s2)CC1 365089744 RXGPZZQXDVOSNN-QMMMGPOBSA-N 280.315 3.167 0 50 CGAA COc1ccc2ccccc2c1CN1CC[C@H](CC(=O)O)C1 216246240 UNJJTSXAPKVESH-CYBMUJFWSA-N 299.370 3.145 0 50 CGAA O=C(c1cc(C2CC2)on1)N1CC[C@@H](Cc2ccccc2)C1 172996897 VSIZTNMFHNPRAW-AWEZNQCLSA-N 296.370 3.257 0 50 CGAA C1C[C@H]2CC[C@H](NC3CCC4(CCNCC4)CC3)[C@H]2C1 77436347 JMOYWRMYXCMDPQ-XIRDDKMYSA-N 276.468 3.467 0 50 CGAA Cc1cn2cc(C(=O)NC3CCCCCCC3)ccc2n1 82121314 FEBQCWCIJGWCKC-UHFFFAOYSA-N 285.391 3.485 0 50 CGAA CC(C)c1cc(CN(C)C(=O)CC2=CCCC2)on1 426661218 JBGUKZIEXWYODO-UHFFFAOYSA-N 262.353 3.257 0 50 CGAA Cn1cc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)cn1 134263874 ROAXYSHFFCDANK-INIZCTEOSA-N 269.392 3.046 0 50 CGAA CC(C)(C)OC(=O)N1CCc2ccc(F)cc2C1 135737472 GYNUYGOCNSZGNI-UHFFFAOYSA-N 251.301 3.119 0 50 CGAA CCCOc1ccc(Cl)cc1CNC(=O)[C@H](C)OCC 426628883 VWEUNJJRYFTVLR-NSHDSACASA-N 299.798 3.170 0 50 CGAA c1ccc(CCCCc2nc([C@H]3CCOC3)no2)cc1 96153019 JFYZHYYQQCNFOO-AWEZNQCLSA-N 272.348 3.139 0 50 CGAA CCCN(Cc1nc(C)n[nH]1)[C@@H](C)c1ccccc1 244872853 WFNVXOAXEZVBQC-LBPRGKRZSA-N 258.369 3.086 0 50 CGAA C[C@]12O[C@H]3CC[C@@H]4[C@H]3[C@@H]1[C@H]1[C@H]4[C@@]3(C)O[C@@H]4CC[C@H]5[C@H]2[C@@H]1[C@H]3[C@H]45 253589993 BEWGSNQEXJMGSL-VDRWCZOLSA-N 298.426 3.105 0 50 CGAA O=C1CN(Cc2ccccc2)CC[C@H]1c1ccccc1 261361064 AGHHORUMQZMFMQ-KRWDZBQOSA-N 265.356 3.245 0 50 CGAA COC[C@H](C)Oc1ccc(CNC2CCCC2)cc1 299759593 VAYMXLAOWARLAI-ZDUSSCGKSA-N 263.381 3.133 0 50 CGAA CC(C)N1CCCC[C@H]1CCNC(=O)CCC(F)(F)F 670438888 SOPIDBYCCFYSAP-LBPRGKRZSA-N 294.361 3.098 0 50 CGAA Nc1cccc2cnc(-n3ccc4ccncc43)cc12 675083762 PMOKTGDEWNHLBL-UHFFFAOYSA-N 260.300 3.156 0 50 CGAA COCc1nc(C2CC2)nn1-c1ccc(Cl)cc1C 670446897 NNWNXSJBCJBOTO-UHFFFAOYSA-N 277.755 3.253 0 50 CGAA COc1nscc1CN(C)c1nc2cc(C)ccc2o1 1336736608 JTCHOAOGACOKQM-UHFFFAOYSA-N 289.360 3.238 0 50 CGAA COCc1cc(CN[C@@H]2[C@H](C)[C@@H](OC)C2(C)C)ccc1F 170065551 DADBXLONBCOFHL-IUIKQTSFSA-N 295.398 3.121 0 50 CGAA CCOc1ccc2c(c1)[C@H](NCc1cc[nH]c1)CCO2 187544985 LDJYFQZAWQFSQK-OAHLLOKOSA-N 272.348 3.027 0 50 CGAA CN1C(=O)N[C@H]2C[C@@]1(C)Oc1c2ccc2ccccc12 1614966727 SQIFAFYEAOQAJU-XJKSGUPXSA-N 268.316 3.035 0 50 CGAA Cc1ccnn1CCN1CCC[C@@H]1c1ccccc1 1506416785 GJWWDFVYGWJMAB-MRXNPFEDSA-N 255.365 3.029 0 50 CGAA CC(C)n1cc(NC(=O)C[C@@H](C)N2CCCCCC2)cn1 1529191478 ZWACKTORXXANSE-CQSZACIVSA-N 292.427 3.057 0 50 CGAA CC[C@@H](C)c1ccccc1OCCCNCCOC 3003862 CYEFFYGSNYFECE-CQSZACIVSA-N 265.397 3.205 0 50 CGAA O=C(CSc1nc2ccccc2o1)NC1CCCCC1 4010641 PEJRZXBFXSFSNQ-UHFFFAOYSA-N 290.388 3.369 0 50 CGAA COC(=O)c1sccc1NC(=O)c1csc(C)c1C 13329457 YVRBLTVXEMMYRK-UHFFFAOYSA-N 295.385 3.465 0 50 CGAA CC[C@H]1c2ccsc2CCN1C(=O)c1ccncc1F 125030113 HCOGUGPYTIVRSS-ZDUSSCGKSA-N 290.363 3.432 0 50 CGAA Cc1cc(NC(=O)c2ccc3ccccc3c2)no1 13744249 AGFXSIIVAPLKHR-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA CC[C@@H](C)NS(=O)(=O)Cc1ccc(Cl)cc1Cl 16578151 LJDKOYDRWZJBGR-MRVPVSSYSA-N 296.219 3.211 0 50 CGAA FC1(F)CCCN(c2cccnc2Br)C1 169725557 HEZLVFCEDRMEPL-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CCc1nc(C(=O)NCc2cccc(C(F)(F)F)c2)co1 154509802 NHPHIXMVTFYDKL-UHFFFAOYSA-N 298.264 3.186 0 50 CGAA Cc1[nH]c(=N)ccc1-c1nc2c(s1)C[C@@H](C)CC2 1875283309 NKKIAEGOINMGCL-QMMMGPOBSA-N 259.378 3.051 0 50 CGAA CC[C@@H](C)c1cc(O)nc(Cc2ccc(OC)c(F)c2)n1 1776004253 POZQKUPTHBGXFG-SNVBAGLBSA-N 290.338 3.434 0 50 CGAA CN(C)c1cccc(OC[C@@H](O)c2ccccc2F)c1 153995354 XSLKGESDDUDZSH-MRXNPFEDSA-N 275.323 3.004 0 50 CGAA Cc1nc(CN(Cc2ccncc2)C2CC2)sc1C 179258258 MFBSEFNRCMXSIM-UHFFFAOYSA-N 273.405 3.320 0 50 CGAA Brc1cccc(O[C@H]2CCCOC2)c1 143447894 WCPPMSSSKRCJMJ-NSHDSACASA-N 257.127 3.007 0 50 CGAA CCCN1CCC[C@H](NCc2cccc3cc[nH]c23)C1 952984492 UWMWVCIMQQKRBD-INIZCTEOSA-N 271.408 3.132 0 50 CGAA FC(F)(F)c1nn2cc(-c3ccccc3)nc2s1 34769 XAUDQVJKUIGWGD-UHFFFAOYSA-N 269.251 3.477 0 50 CGAA CCOC(=O)c1ccc2c(c1)c1c(n2CC)C(=O)CCC1 88583 DLJMSIOLINHGEB-UHFFFAOYSA-N 285.343 3.357 0 50 CGAA O=c1c2c3c(sc2nc2n1CCCC2)CCCCC3 130326 ZRAIQNKBKDBEFS-UHFFFAOYSA-N 274.389 3.063 0 50 CGAA COc1cc(SC)ccc1C(=O)N1CCCCCC1 227696 CCHNNQACJOGRSX-UHFFFAOYSA-N 279.405 3.433 0 50 CGAA Fc1cccc(Cl)c1CNCc1cccnc1 359771 QXVNLPRYCOWHGK-UHFFFAOYSA-N 250.704 3.164 0 50 CGAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(C)=O 376372 IUHFLVVKMIECFZ-UHFFFAOYSA-N 289.356 3.469 0 50 CGAA CCN(CC)P(c1ccccc1)N(CC)CC 404189 HTIVDCMRYKVNJC-UHFFFAOYSA-N 252.342 3.307 0 50 CGAA Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)cc1 407394 IBJVZJDONFTYSK-DLBZAZTESA-N 287.359 3.055 0 50 CGAA CCc1cc(=O)oc2c(C)c(O[C@H](C)C(C)=O)ccc12 451648 WBOTUCRACCCYTR-LLVKDONJSA-N 274.316 3.020 0 50 CGAA O=C(Nc1nncs1)c1c(Cl)cccc1Cl 1217553 PHPNMJBBIXUOMU-UHFFFAOYSA-N 274.132 3.097 0 50 CGAA O=C(NCc1ccc(Cl)cc1)c1cc(C2CC2)on1 2465695 DZLMUNCVOCCAOT-UHFFFAOYSA-N 276.723 3.135 0 50 CGAA Cc1ccc(C(=O)CC(=O)c2ccccc2C)c(O)c1 4638135 ZUNCJHDHTZWAKD-UHFFFAOYSA-N 268.312 3.465 0 50 CGAA Nc1nc(CSc2nnc(-c3ccccc3)o2)cs1 4865954 FCTYLWOJNHMFJE-UHFFFAOYSA-N 290.373 3.068 0 50 CGAA O=C(NC(=O)N1CCCCC1)c1cc2ccccc2s1 4948648 BZGRMWYHMVBQEG-UHFFFAOYSA-N 288.372 3.237 0 50 CGAA CCc1ccccc1NC(=O)NC1CCN(C(C)C)CC1 6699006 OTUSAEMEXPUHKQ-UHFFFAOYSA-N 289.423 3.243 0 50 CGAA C[C@H](OC(=O)c1ccccc1-n1cccn1)c1cccnc1 113476853 CUDQJUNQICFSKT-ZDUSSCGKSA-N 293.326 3.185 0 50 CGAA Cc1cc(O)n2nc(-c3ccc(Cl)cc3)cc2n1 100519129 UFHHQOVLOPUYJS-UHFFFAOYSA-N 259.696 3.064 0 50 CGAA c1csc(-c2noc(-c3cccc4nccnc34)n2)c1 20455246 GDGXKZLFONXBRR-UHFFFAOYSA-N 280.312 3.408 0 50 CGAA COc1cccc2c(C)cc(NC[C@@H]3CCCO3)nc12 23634004 ZONDAOIONLNTKD-LBPRGKRZSA-N 272.348 3.143 0 50 CGAA CC[C@@H](c1cccs1)N1Cc2ncccc2C1=O 65457891 BBEHLJZYLVUXQI-LBPRGKRZSA-N 258.346 3.250 0 50 CGAA Cc1ccc(C(=O)NCCCc2c(C)noc2C)s1 20538452 QHYCTWYKQNUAIG-UHFFFAOYSA-N 278.377 3.024 0 50 CGAA Fc1ccc([C@@H]2C[C@H](N[C@H]3CCCOCC3)CCO2)cc1 349686261 UICDSAIMGFTEHU-BBWFWOEESA-N 293.382 3.205 0 50 CGAA CCN(C(=O)N1CC[C@@H](Cc2ccccc2)C1)C(C)C 118999759 PYQCBDOKKYTGFC-INIZCTEOSA-N 274.408 3.401 0 50 CGAA C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC[C@H]1CCCO1 252092367 HHMGFZPRKWBKRF-BARDWOONSA-N 265.397 3.125 0 50 CGAA CNC(=O)c1ccc(-c2cccc([C@H](C)N3CCCC3)c2)o1 65434733 HIXLBXWWBFZEBD-ZDUSSCGKSA-N 298.386 3.463 0 50 CGAA Cc1ncccc1OC[C@@H]1CCCN2CCCC[C@H]12 63884115 ZJFYCSILPSNACE-LSDHHAIUSA-N 260.381 3.033 0 50 CGAA CCNc1nnc(SCc2ccn(C(C)C)n2)s1 172218876 KVLMIKQMZKWJCJ-UHFFFAOYSA-N 283.426 3.040 0 50 CGAA Cc1cc(NC(=O)[C@@H]2O[C@@H](C)C[C@@H]2C)c(C)c(C)c1O 282663127 GZEOJSLRJGJHKL-AMJWSMQMSA-N 277.364 3.069 0 50 CGAA CC(=O)c1ccc(O[C@H]2CCCC[C@H]2O)c(Cl)c1 132566256 OASORNJZGNXSNE-OCCSQVGLSA-N 268.740 3.225 0 50 CGAA Cc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C(C)(C)C 72119144 WSOIUKBHLNJAFC-CYBMUJFWSA-N 283.375 3.421 0 50 CGAA O=C(N[C@H]1CCCCC12CCCC2)c1csc(O)n1 336278075 KLUWTTIRUKITCR-NSHDSACASA-N 280.393 3.082 0 50 CGAA C[C@H]1CCN(CCCC(=O)O)[C@H]1c1cccc(F)c1 240871454 IKPZDDYDUNXVBD-XHDPSFHLSA-N 265.328 3.073 0 50 CGAA c1ccc(-c2nc(CN(C[C@@H]3CCOC3)C3CC3)c[nH]2)cc1 180026448 LXQIOHCILLTGKQ-AWEZNQCLSA-N 297.402 3.078 0 50 CGAA CN(CCN1C[C@H]2CC[C@@H]1C2)Cc1cnc2ccccc2c1 244595028 DNEOLNVKPBIGQG-MAUKXSAKSA-N 295.430 3.151 0 50 CGAA Cc1cnc(C)c(NCCCc2nc3ccccc3o2)n1 534581954 CTGGWNNAWRHVMT-UHFFFAOYSA-N 282.347 3.279 0 50 CGAA Cc1csc([C@H](C)CNc2nc(C)cnc2C)n1 273901006 VZBHOJGVNNWUHW-MRVPVSSYSA-N 262.382 3.074 0 50 CGAA C[C@@H](NCCc1cccc(F)c1)c1cn2ccccc2n1 551266873 GYKYSABTKXWKPI-CYBMUJFWSA-N 283.350 3.367 0 50 CGAA CCCn1ccnc1CNC(=O)Nc1cccc(F)c1C 299776028 JXQMQSKRPNNFSK-UHFFFAOYSA-N 290.342 3.062 0 50 CGAA CCCCCCNC(=O)NCc1ccc2nsnc2c1 822849525 NHYHBWBQCOZFNM-UHFFFAOYSA-N 292.408 3.071 0 50 CGAA Cc1nc(-c2nc(O)c3c(C)c(C)sc3n2)[nH]c1C 585137398 XASCPMGUWVQFCG-UHFFFAOYSA-N 274.349 3.021 0 50 CGAA Cc1ccc2c(c1)CCN2C(=O)c1cc(Cl)cn1C 271428689 NMLBMBZKBLSLEW-UHFFFAOYSA-N 274.751 3.190 0 50 CGAA C[C@H]1C[C@H](CCNC(=O)c2ccc(F)cc2Cl)CCO1 273625313 WHUFXMFPSYQAOY-WDEREUQCSA-N 299.773 3.414 0 50 CGAA Cc1ncsc1CNc1nnc(-c2ccoc2C)o1 170594972 MTWLJHGTJGPKNI-UHFFFAOYSA-N 276.321 3.015 0 50 CGAA CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1ccco1 279030143 DHOVWPVDBLMRAL-UHFFFAOYSA-N 299.330 3.498 0 50 CGAA CC(C)(C)n1nccc1NC(=O)N1CCC[C@@H]2CCC[C@@H]21 190460589 MSTBQKCSBVQFGL-STQMWFEESA-N 290.411 3.435 0 50 CGAA Cc1ccccc1[C@@H](NCc1cnc(C)n1C)C1CC1 579376875 DMHHDOWXNMLDEZ-KRWDZBQOSA-N 269.392 3.278 0 50 CGAA CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 128408 ISUVICAVZBQLBB-UHFFFAOYSA-N 299.773 3.254 0 50 CGAA COc1ccc(CNC(=O)Nc2ccc(C)cc2)cc1 2891161 JXBRIRMODULJKS-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(C)c(C)o3)C[C@@H]21 1704301117 KUIACQWBOKSQCB-HYVNUMGLSA-N 277.408 3.269 0 50 CGAA Cc1c(Br)cc(N)cc1C(F)(F)F 144112094 DKEKDYDTVBYPGJ-UHFFFAOYSA-N 254.049 3.359 0 50 CGAA CCSCc1nnc2sc(-c3ccc(C)cc3)nn12 1772491361 FGASSUIMPHILQJ-UHFFFAOYSA-N 290.417 3.414 0 50 CGAA O=C(NCc1cccnc1)c1cc(Cl)cc(Cl)c1 13327258 PAHGHXDMPJBSQS-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)o1)c1ccco1 16650276 YQDCKUOIXWBRHM-UHFFFAOYSA-N 267.284 3.470 0 50 CGAA Cc1ccc([C@@H](C)n2ccnc2-c2cccnc2)cn1 1875245878 BUMSYOFUWYSJJD-CYBMUJFWSA-N 264.332 3.258 0 50 CGAA Cc1cc(C)cc(NC(=O)C(=O)NC2CCCCCC2)c1 2988738 FTOLEVIZRNWJNC-UHFFFAOYSA-N 288.391 3.081 0 50 CGAA COCc1ncc(COc2ccc3c(c2)CCC3)s1 952832848 YBAWXUSNZNAHOS-UHFFFAOYSA-N 275.373 3.357 0 50 CGAA CC[S@](C)(=O)=NC(=O)C[C@H](C)CCc1ccccc1 1875271139 AABWPFKTOMBQFD-YJYMSZOUSA-N 281.421 3.290 0 50 CGAA C=CC(=O)N[C@H](c1ccc(Br)cc1)C(F)F 1875374960 LXRNYGBMHIOMKR-SNVBAGLBSA-N 290.107 3.058 0 50 CGAA O=C([C@H]1CCC2(CC2)C1)N1CC[C@H](c2ccc(F)nc2)C1 1875311695 KENPGUMSQOSRAO-JSGCOSHPSA-N 288.366 3.117 0 50 CGAA O=C1N[C@H](c2ccc3cc[nH]c3c2)Nc2ccccc21 877843376 LEQFVQTVVZTNFZ-OAHLLOKOSA-N 263.300 3.022 0 50 CGAA Cc1ccccc1NC(=O)NCCc1nc2ccccc2[nH]1 55692 OFOXIZGLYUJSEZ-UHFFFAOYSA-N 294.358 3.236 0 50 CGAA aggregator COc1ccc(CC(=O)Nc2ccc(C(C)=O)cc2)cc1 143260 QEKLZEKJMJQYRF-UHFFFAOYSA-N 283.327 3.079 0 50 CGAA COC(=O)c1ccc(COc2ccccc2OC)cc1 484406 QMHNIUDMRIFIIJ-UHFFFAOYSA-N 272.300 3.061 0 50 CGAA O=C(Cc1ccccc1)NCCSC1CCCCC1 2813360 ZTZNNQHCPQKWPC-UHFFFAOYSA-N 277.433 3.411 0 50 CGAA COCCN[C@@H](C)CC[C@@H](C)Oc1ccccc1C 2931037 ANTMRAXUVFNIQR-LSDHHAIUSA-N 265.397 3.167 0 50 CGAA CC1(C)CC(NC(=O)CCC2CCCC2)CC(C)(C)N1 4272392 BAOBGGZLJZFRLO-UHFFFAOYSA-N 280.456 3.382 0 50 CGAA Fc1ccc(-n2nnc(-c3ccccc3Cl)n2)cc1 4866547 MOHHZHCTGICHAF-UHFFFAOYSA-N 274.686 3.122 0 50 CGAA Clc1cccc(Nc2ccc(N3CCCC3)nn2)c1 6702066 HKCOROPDEYRWFR-UHFFFAOYSA-N 274.755 3.474 0 50 CGAA COc1ccc(C)cc1NC(=O)Nc1ccncc1 6715170 VVOAMFHAJNZXMP-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA Cc1noc(C)c1CC(=O)Nc1ccc(C(F)(F)F)cc1 22394700 FCJRNIBWGXTEIS-UHFFFAOYSA-N 298.264 3.491 0 50 CGAA COCCN1C(=O)c2ccccc2N[C@@H]1c1cccc(C)c1 55472181 WIWQZLUAJKGNKJ-KRWDZBQOSA-N 296.370 3.208 0 50 CGAA COc1ccc(F)c(-c2nc(Cn3ccnc3)c(C)o2)c1 67934912 CQSNVVRRBXNPSA-UHFFFAOYSA-N 287.294 3.043 0 50 CGAA Nc1ccnc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1 67676723 XEZZGEKPCHIGND-MRXNPFEDSA-N 299.349 3.170 0 50 CGAA Cc1nn(C)cc1NC(=S)Nc1ccc2c(c1)CCC2 2799677 GGMSNHRMFBOASJ-UHFFFAOYSA-N 286.404 3.026 0 50 CGAA c1cncc([C@@H]2CCCN2c2nnc(C3CC3)s2)c1 432114540 CRMKTRQMEOUOHN-LBPRGKRZSA-N 272.377 3.152 0 50 CGAA Fc1cccc(-c2nccn2CC[C@H]2CCCCN2)c1F 72432844 NFJFXTNOJIFXQH-GFCCVEGCSA-N 291.345 3.361 0 50 CGAA C[C@H](CN)C(=O)N1CCC[C@@H]1c1cccc2ccccc12 262302872 BABMCIBXBPIBSJ-CXAGYDPISA-N 282.387 3.098 0 50 CGAA Cc1cccc(C)c1OCCN1CC[C@@]2(CCCOC2)C1 341988629 JHVMEDONXNJWPN-SFHVURJKSA-N 289.419 3.185 0 50 CGAA Cc1c(NC(=O)C2CC3(CCCCC3)C2)cnn1C 612285192 UOKUWDIJBSVKFG-UHFFFAOYSA-N 261.369 3.028 0 50 CGAA CC1(C(=O)Nc2ccc3[nH]c(-c4ccccn4)nc3c2)CC1 177508507 KKAPWPPLEQVHJD-UHFFFAOYSA-N 292.342 3.364 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)c2cc(C)oc2C)on1 48596503 RBELEMXHAVRJEV-CYBMUJFWSA-N 274.320 3.170 0 50 CGAA CC1(C)C[C@H](NC(=O)c2ccc(-c3ccco3)s2)CO1 617051625 PLQBIJHHLWKXNP-JTQLQIEISA-N 291.372 3.305 0 50 CGAA CC(=O)Nc1ccccc1CN(C)Cc1cnc(C)s1 179383753 YWPIZRSZRSXONR-UHFFFAOYSA-N 289.404 3.042 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1Cl 95393621 HEIPFSIEAMXRCY-TXEJJXNPSA-N 275.735 3.104 0 50 CGAA CCO[C@H](C)c1ccc(-c2cc(=N)[nH]c(SC)n2)cc1 426582745 DONHEFIEKBYJEL-SNVBAGLBSA-N 289.404 3.376 0 50 CGAA Cc1nc(CN2CCC[C@@](CO)(CC3CC3)C2)c(C)s1 92045502 VYGXPXMVWSAQOP-MRXNPFEDSA-N 294.464 3.135 0 50 CGAA FC(F)Oc1cnc(Br)c(Cl)c1 238730484 CGQADEKKYGZPRK-UHFFFAOYSA-N 258.449 3.099 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1Cl 95393622 HEIPFSIEAMXRCY-VXGBXAGGSA-N 275.735 3.104 0 50 CGAA CN(CC[C@H]1CCOC1)Cc1cc(-c2ccccc2)on1 670447992 XYGBXIWFIAEZEN-AWEZNQCLSA-N 286.375 3.200 0 50 CGAA C=Cn1cc(CN[C@H]2CCCOc3c(F)cccc32)cn1 194412198 FMYJMXDVRAXVIQ-HNNXBMFYSA-N 287.338 3.126 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@@H]2OCC[C@@H]2C1 564990557 MZWVQEFUVWZVSM-RVSUXWIQSA-N 257.377 3.201 0 50 CGAA CS(=O)(=O)c1ccc(-c2cccc3c2CCC3)cc1 665187816 HDSDQIJQCDAETE-UHFFFAOYSA-N 272.369 3.246 0 50 CGAA COCC[C@H](C)NCc1cc2nc(Cl)ccc2s1 585118590 VGYCBEFIMQHYPA-VIFPVBQESA-N 284.812 3.464 0 50 CGAA O=C(Nc1cc2ccccc2cn1)[C@@H]1CCCSC1 1615589593 ZDEVMZIEYLNMPV-CYBMUJFWSA-N 272.373 3.317 0 50 CGAA Cc1nnc(NC[C@H]2CC[C@H](CO)CC2)c2ccccc12 1506397600 UBOTXVAOBHXRMZ-HDJSIYSDSA-N 285.391 3.149 0 50 CGAA COc1ccccc1NC(=O)/C=C/c1ccccc1 83864 RMBQQMJNYKVGEL-VAWYXSNFSA-N 253.301 3.347 0 50 CGAA CCCn1nc(C)c(NC(=O)c2ccccc2OC)c1C 1529144074 HDDIOTQSRIHWQA-UHFFFAOYSA-N 287.363 3.171 0 50 CGAA CSc1ncccc1NC(=O)[C@H](C)Oc1ccccc1 1875248229 DYULBKDCYQIHFS-NSHDSACASA-N 288.372 3.210 0 50 CGAA CSc1nc(C)cc(Nc2ccc(NC(C)=O)cc2)n1 11907819 HCFNTUKZDCYMPD-UHFFFAOYSA-N 288.376 3.209 0 50 CGAA COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1 16425837 URABVCYBDOYEQM-UHFFFAOYSA-N 265.316 3.130 0 50 CGAA O=C(NCc1ccccc1)c1cc2ccccc2cc1O 3346496 VFKWHSRZSNRCNU-UHFFFAOYSA-N 277.323 3.475 0 50 CGAA in-vitro C=CC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCCO1 1120552684 IIGCIPLKZRIYOJ-LBPRGKRZSA-N 295.766 3.412 0 50 CGAA Cc1coc(CN[C@H](c2ccccc2)[C@H](O)C(C)C)c1 886164164 DINXXOLCJCZOCH-IAGOWNOFSA-N 273.376 3.436 0 50 CGAA O=C(CCc1cn[nH]c1)N(Cc1ccccc1)CC1CCC1 629960701 TYXQPSKVOVOSFG-UHFFFAOYSA-N 297.402 3.171 0 50 CGAA C[C@@H](CNCc1ccc(CC2CCC2)cc1)[C@@H](C)O 2325841646 BYVUUOHUSBZPOM-UONOGXRCSA-N 261.409 3.136 0 50 CGAA COc1ccccc1-c1cc(=O)c2ccccc2o1 39310 YEHDMSUNJUONMW-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic,in-vitro CN1CCC(N2CC=C(c3ccc(F)cc3)CC2)CC1 213508 KCNNZQCAKXJEFL-UHFFFAOYSA-N 274.383 3.009 0 50 CGAA OCCc1ccc(Nc2ccc(-c3cn[nH]c3)cc2)cc1 2356150288 VEYDQKICTBOZGY-UHFFFAOYSA-N 279.343 3.355 0 50 CGAA CC(C)=CCCc1nc(-c2ccccc2)nn1C[C@@H](C)O 2356159007 HZVOZQPSUWQKHU-CQSZACIVSA-N 285.391 3.225 0 50 CGAA O=C(Nc1cccc(F)c1)C(=O)c1c[nH]c2ccccc12 4163206 FEPJALGRRAWHQB-UHFFFAOYSA-N 282.274 3.128 0 50 CGAA COc1ccc(NC(=O)c2ccc(F)cc2)c(OC)c1 4699797 BIIFGMCQWTYMOE-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)c1 6576779 RRXRGGDXVXFXRD-BRWVUGGUSA-N 291.435 3.306 0 50 CGAA O=C(c1ccc2ccccc2n1)N1CCOC2(CCCC2)C1 225480513 XPNWECCNWFCBGX-UHFFFAOYSA-N 296.370 3.020 0 50 CGAA c1ccc(CN2C[C@@H]3CNc4ccccc4[C@H]3C2)cc1 306462783 APSFVWLHYYFSDW-RDJZCZTQSA-N 264.372 3.328 0 50 CGAA CC(C)C[C@H](CCO)CNC(=O)N1CC[C@H]2CCCC[C@H]21 230094566 AIHGEMXPEPDDJL-ARFHVFGLSA-N 296.455 3.005 0 50 CGAA C[C@@H](NC(=O)CCc1ccccc1)c1ccc(O)cc1 1423401 PEYVKIUIQQJRRG-CYBMUJFWSA-N 269.344 3.202 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(C(=O)O)c(Cl)c1 2582918 HDYBNYDKCZJPPX-UHFFFAOYSA-N 271.700 3.385 0 50 CGAA O=C(CCCc1ccccc1)N1CC(c2ccncc2)C1 72140420 ISDCJOBNKGUJTO-UHFFFAOYSA-N 280.371 3.030 0 50 CGAA CN(CC[C@H]1CCCc2c1cnn2C)Cc1ccccc1 35878117 CXXTWHMLTPJJON-MRXNPFEDSA-N 283.419 3.362 0 50 CGAA Cn1ncc2c(NCc3ccc4sccc4c3)ncnc21 356966172 STPDZVNAPLYHFT-UHFFFAOYSA-N 295.371 3.190 0 50 CGAA CCCCc1ccc(CN2CC[C@H](C(=O)NCC)C2)s1 216533791 GBSHVGXZPGHPHY-ZDUSSCGKSA-N 294.464 3.049 0 50 CGAA O=C(O)CCC(=O)c1ccc(O)c(C2CCCCC2)c1 71772892 ADVRHXPIKSBXJD-UHFFFAOYSA-N 276.332 3.487 0 50 CGAA COCCCN(Cc1ccncc1)CC1(SC)CCC1 291517930 IVJIPCGWNDCPKL-UHFFFAOYSA-N 294.464 3.206 0 50 CGAA NC(=O)CS[C@H](c1ccccc1)c1ccc(F)cc1 225777720 YCNXWONCCBTAHK-OAHLLOKOSA-N 275.348 3.134 0 50 CGAA Cc1ccccc1[C@@H](NCc1nccc(N)n1)C(C)(C)C 180090332 KBQPHPPVHSRUCH-MRXNPFEDSA-N 284.407 3.244 0 50 CGAA Cc1nc(CN2CCC[C@@H]2c2cccn2C)cs1 181058579 TYRADKCZMMBNEX-CQSZACIVSA-N 261.394 3.127 0 50 CGAA CC(C)(C)OC(=O)NC[C@@H]1CCNc2ccccc21 238161595 ROBBWGFHMQBQEA-NSHDSACASA-N 262.353 3.111 0 50 CGAA COc1cccc2c(=O)n([C@H](C)CC(C)C)cnc12 584903523 YTIPRGZOBXDZDH-LLVKDONJSA-N 260.337 3.012 0 50 CGAA COc1ccc(C(F)(F)F)c(Br)c1 59712494 QLLWMDACMSDONJ-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA in-vitro CC(=O)c1cc(F)ccc1N1CCC[C@@]2(CCCOC2)C1 631143110 QFJUYOGCNLSZML-QGZVFWFLSA-N 291.366 3.425 0 50 CGAA O=C([C@H]1CCCc2cccnc21)N1CC2(CCCCC2)C1 278432245 OBGGWWYEBWMVRM-HNNXBMFYSA-N 284.403 3.294 0 50 CGAA COCc1cc(CN[C@@H](C)C[C@@H]2CCCO2)ccc1F 170670408 YJHXHVRVCMFZRN-WFASDCNBSA-N 281.371 3.019 0 50 CGAA Cc1ncc(CN[C@H](c2ccccc2)C2CCC2)n1C 563439296 LBZNIRZYSRQJER-QGZVFWFLSA-N 269.392 3.360 0 50 CGAA C[C@H]1c2ccccc2C[C@H]1NC(=O)N1CC[C@@H](C2CC2)C1 661670387 FUHJFLAROIIXIC-XGWLTEMNSA-N 284.403 3.156 0 50 CGAA O=C(c1cccc(F)c1F)N1CCc2ccccc2C1 463222 NRAYMOIZRYEOCI-UHFFFAOYSA-N 273.282 3.163 0 50 CGAA Cc1cccc(N2CCN(Cc3ccoc3)CC2)c1C 293997 DBTMNROQPRCLJP-UHFFFAOYSA-N 270.376 3.219 0 50 CGAA CC[C@@H](C)NCCOCCOc1cc(C)cc(C)c1C 2822295 FSVXUECLDXXNJE-OAHLLOKOSA-N 279.424 3.395 0 50 CGAA CNc1nccnc1-c1ccc2sc(C)nc2c1 1875246209 AUOYWMGMZLVRBC-UHFFFAOYSA-N 256.334 3.103 0 50 CGAA C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)CCC(=O)O 237573304 BLAKYWAVHNBCBZ-GHMZBOCLSA-N 269.772 3.239 0 50 CGAA CC[C@@H]1CN2CC[C@]34c5ccccc5N[C@@H]3[C@@H](C)[C@@H]1C[C@@H]24 1772492057 KNZUAMRYQXIWSR-YLWXXRFYSA-N 282.431 3.489 0 50 CGAA COc1ccccc1N1CCN(CCc2ccccc2)CC1 5586934 AMBPIKSQPHQYTQ-UHFFFAOYSA-N 296.414 3.060 0 50 CGAA COc1ccc(/C=C2/SC(=S)N=C2O)cc1OC 16945038 XVAIHVYMCLRIOV-UXBLZVDNSA-N 281.358 3.033 0 50 CGAA CSc1nnc(-c2cc3ccccc3cc2O)n1C 17747640 DHFMOEGTWJWYCY-UHFFFAOYSA-N 271.345 3.063 0 50 CGAA CC(C)c1nc2ccc(-n3ccnc3[C@H]3CCOC3)cc2[nH]1 1857686013 DVISPJPGNNRMTO-LBPRGKRZSA-N 296.374 3.376 0 50 CGAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1N 137210 ZUOUKGJUHCKVDK-UHFFFAOYSA-N 277.345 3.183 0 50 CGAA in-vitro CCCC[C@@H](C)C(=O)Nc1cccnc1-c1cnn(C)c1 253396056 YHZPXHNGPWFOAS-GFCCVEGCSA-N 286.379 3.247 0 50 CGAA CC(C)=C1CC[C@@H](C)C[C@@H]1NCC1([S@](C)=O)CC1 863983902 MVRJFQXSWZMZOT-IAISJRAMSA-N 269.454 3.012 0 50 CGAA Cc1[nH]nc(N)c1-c1cccc(-c2cn(C)nc2C(C)C)c1 899235406 DYCCBAGSCJNNDF-UHFFFAOYSA-N 295.390 3.491 0 50 CGAA CCCCCC(=O)N1CCCC[C@H]1c1ccc[n+](C)c1 2299912179 HVUFYJSNUYONDN-INIZCTEOSA-N 275.416 3.145 0 50 CGAA O=C(Nc1ccc(F)cc1)c1cc(=O)c2ccccc2o1 189216 UDNFKJOWPRUPOE-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA O=C(CCN1CCc2ccccc2C1)Nc1cccc(F)c1 254475 KIHDQLGNQVTPMH-UHFFFAOYSA-N 298.361 3.213 0 50 CGAA Oc1c(Cl)cc(Cl)cc1I 394287 UMDKVOOEGYNMEB-UHFFFAOYSA-N 288.899 3.304 0 50 CGAA COc1ccc(NC(=O)c2ccccc2O)cc1Cl 447487 WGERVCSKKOBOIG-UHFFFAOYSA-N 277.707 3.307 0 50 CGAA CC(=O)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 462531 KVZPIKXGBZCAFC-UHFFFAOYSA-N 279.645 3.276 0 50 CGAA c1cnc(SCCOc2ccc3c(c2)CCC3)nc1 2845115 WNSGATTXBVQSAK-UHFFFAOYSA-N 272.373 3.136 0 50 CGAA C[C@H]1C[C@H](OC(=O)c2ccccc2Cl)[C@H](C)CN1C 3901930 LGWYXROPIZJPDW-SUNKGSAMSA-N 281.783 3.226 0 50 CGAA CCCSc1nnc(NC(=O)C(C)(C)C)s1 4086572 IRBRPJMIWLUSPC-UHFFFAOYSA-N 259.400 3.025 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2ccncc2)cc1C 4750435 DQDQNZVFQQHOIL-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA CC(=O)Nc1cccc(-c2nc(-c3ccccc3)no2)c1 6703625 ICNSPKSHORURHU-UHFFFAOYSA-N 279.299 3.362 0 50 CGAA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2nccs2)c1 6704107 ABOWGNYRKSRMHR-LLVKDONJSA-N 276.361 3.166 0 50 CGAA COc1ccccc1CC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101778919 ZLVPZZDGZQTOML-ORIJERBGSA-N 287.403 3.179 0 50 CGAA CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NC 8723111 SPDOQPISDSHYPP-MRXNPFEDSA-N 269.344 3.257 0 50 CGAA COc1cc(-c2[nH]cnc2-c2ccccc2)cc(OC)c1O 65527123 HJVNZKKVMGGLFK-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA Cc1ccc(C)c(N2CCN(Cc3ccc(O)cc3)CC2)c1 23281649 IFUQLMLIVKOYSA-UHFFFAOYSA-N 296.414 3.331 0 50 CGAA CCOC(=O)[C@@H](Oc1cccc(OC)c1)c1ccccc1 44124729 IOHXDSYGHRCYON-INIZCTEOSA-N 286.327 3.378 0 50 CGAA Cc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C(C)C 72119196 MGCAMKNDAGYMRN-ZDUSSCGKSA-N 269.348 3.247 0 50 CGAA COc1nccnc1-c1cccc([C@@H](C)N2CCCC2)c1 65381127 WVVWFIKYTSUJQQ-CYBMUJFWSA-N 283.375 3.309 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@@H](NCc3ccsc3)C[C@@H]2C1 424272688 URUZNCWAPQMDPD-COVPZLACSA-N 251.395 3.041 0 50 CGAA CC(C)c1noc([C@H](C)n2ccnc2C(C)(C)C)n1 72157396 PRFWSXWDWKUEFB-JTQLQIEISA-N 262.357 3.296 0 50 CGAA CSCC[C@@H](CO)n1ccnc1C1CCCCC1 71751008 PNUPKCJAQVJUJZ-ZDUSSCGKSA-N 268.426 3.217 0 50 CGAA FC(F)(F)c1nc(NC[C@@H]2CCCO2)c2ccccc2n1 72240693 BVYOVXIMHGMKRN-VIFPVBQESA-N 297.280 3.240 0 50 CGAA Oc1nc2ccccc2cc1CN1CCC[C@@H]1c1ncc[nH]1 371429176 AOOWYHLHKYUFHR-OAHLLOKOSA-N 294.358 3.001 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)CN1c2ccccc2C[C@H]1C 239331225 KIDIACNJUZRVHY-FMKPAKJESA-N 286.419 3.133 0 50 CGAA COc1ccccc1[C@H]1CCCN1CCc1ccccn1 75940429 QCFMXGMKRGNMDA-QGZVFWFLSA-N 282.387 3.470 0 50 CGAA COc1ccc(-c2ccc(CN3CCCC3)cn2)cc1F 426509545 STBCZGNHGZIOFP-UHFFFAOYSA-N 286.350 3.492 0 50 CGAA O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C12CCC2 381456850 TWRLJOJPOPIUDB-JTQLQIEISA-N 255.239 3.047 0 50 CGAA CCOc1ccccc1C1CCN(CCCCCO)CC1 96026599 XPCZLLSFFPKOSB-UHFFFAOYSA-N 291.435 3.427 0 50 CGAA COc1ccc(Cl)cc1-c1ncc(C)c(N(C)C)n1 97729614 XNMKOXUQKLBIQP-UHFFFAOYSA-N 277.755 3.180 0 50 CGAA CC(C)c1nccn1[C@@H](C)c1nc(-c2ccncc2)no1 96162446 KTXOXCKREFHLKH-NSHDSACASA-N 283.335 3.061 0 50 CGAA Cc1cc(C(F)(F)F)cc(CCCn2ccnc2)n1 92064905 AZCSTKYLWJJXSD-UHFFFAOYSA-N 269.270 3.238 0 50 CGAA CCCC1(NC(=O)[C@@H](c2ccccc2C)N(C)C)CC1 95529220 NFFYOJUBGCJTNO-OAHLLOKOSA-N 274.408 3.047 0 50 CGAA COCCC[C@H]1CCCCN1C(=O)c1csc(C)c1 91320444 PPDZVHDOJUNFPS-CQSZACIVSA-N 281.421 3.478 0 50 CGAA Cc1cnc(NCc2c(C)ccc3ncccc23)nc1 95391437 VXPWUKLYEUSURN-UHFFFAOYSA-N 264.332 3.254 0 50 CGAA COc1cccc([C@@H]2CCN2Cc2nnc(C(C)C)o2)c1 244601941 DUTRXURSOCMOKM-AWEZNQCLSA-N 287.363 3.149 0 50 CGAA Cc1ccc2nc(CNC(=O)NC3CCCCC3)[nH]c2c1 340873980 OKXBPNAKLFGLCP-UHFFFAOYSA-N 286.379 3.003 0 50 CGAA Oc1c(Br)ccc(Br)c1F 263625065 WKTGHGBPXISBSN-UHFFFAOYSA-N 269.895 3.056 0 50 CGAA CCCSc1ccc(NC(=O)[C@H]2CCCO2)cc1 822996014 PRLVWPXVRNZFRA-CYBMUJFWSA-N 265.378 3.306 0 50 CGAA CCCN1C[C@@H]2CC[C@H]1CN(Cc1ccc3[nH]ccc3c1)C2 1565516775 AIKIDMVKEQLLJB-AEFFLSMTSA-N 297.446 3.474 0 50 CGAA COc1cc(OC)c(NC(=O)[C@@]2(C)C[C@@H]3C[C@@H]3C2)cc1F 410558103 NSCIHTZTPTXDCO-WRBXQSRGSA-N 293.338 3.218 0 50 CGAA Cc1ccc(Br)cc1CN[C@H](C)[C@@H]1CCOC1 190698628 RMQMBCKVNLHCKF-VXGBXAGGSA-N 298.224 3.272 0 50 CGAA COC[C@@H](NC(=O)CC(F)(F)F)c1ccc(Cl)cc1 193493682 BONGJVHHTWQSEX-SNVBAGLBSA-N 295.688 3.096 0 50 CGAA CCc1ccccc1-c1cncc([C@H]2OCC[C@@H]2C(=O)O)c1 1615616487 MKWSZLCWZLAKOH-DLBZAZTESA-N 297.354 3.473 0 50 CGAA CN(Cc1ccccc1)C1CCN(c2ccncc2F)CC1 1506395911 PDYHQJXQQVLHHX-UHFFFAOYSA-N 299.393 3.322 0 50 CGAA CCN(Cc1ccc(OC)cc1F)CC1CCOCC1 216467296 RVVCWQPFBRDSLR-UHFFFAOYSA-N 281.371 3.083 0 50 CGAA Cc1n[nH]c(C)c1CCNc1nnc(-c2ccccc2)s1 1506426313 FZQJYNFDURQGHF-UHFFFAOYSA-N 299.403 3.200 0 50 CGAA O=Cc1ccccc1-c1cccc(Br)n1 2563844 NMTDJPCRYLCAHM-UHFFFAOYSA-N 262.106 3.324 0 50 CGAA in-vitro Cc1ccc(N[C@@](C)(C(=O)O)c2ccccc2)cc1 19093518 DTCCVTNIHHMKCU-MRXNPFEDSA-N 255.317 3.407 0 50 CGAA in-vitro O[C@H]1CC[C@@H](N[C@@H]2CCCOc3c(Cl)cccc32)CC1 1775985148 BIHDYISRKJPSOC-TYNCELHUSA-N 295.810 3.447 0 50 CGAA C[C@@H](NCc1cc2ccccc2o1)c1nccn1C 182557608 YITOCWUFZUFSGC-LLVKDONJSA-N 255.321 3.017 0 50 CGAA CC(C)c1cnc(-c2ccc(S(C)(=O)=O)cc2)s1 629729492 RJYTZNMBTJNSPL-UHFFFAOYSA-N 281.402 3.337 0 50 CGAA Cc1ccc([C@@H](O)CN[C@@H]2CCCC23CCC3)cc1 823691172 DJFHHOXOUQBCFG-JKSUJKDBSA-N 259.393 3.341 0 50 CGAA Cc1ccc(-c2nc(C(=O)O)c(-n3nc(C)cc3C)o2)cc1 2050024857 DMNNKBQOZBSVHY-UHFFFAOYSA-N 297.314 3.151 0 50 CGAA O=C(Nc1nccs1)c1cc(F)c(F)cc1Cl 39945 ZCEYDGPBMQFAEZ-UHFFFAOYSA-N 274.679 3.327 0 50 CGAA Brc1ccc(NCc2cccnc2)cc1 182296 ILYQEKJJMMIQJS-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2snnc2c1 254518 AEYYFAVETZKCOT-SNVBAGLBSA-N 295.367 3.283 0 50 CGAA O=C(CCN1CCCCC1)c1ccc(Cl)cc1 296528 XTKSQGRNAYNEOE-UHFFFAOYSA-N 251.757 3.399 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1 361978 KCJVTZWCNWUCHQ-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA C[C@H](NC(=O)NC(=O)c1ccc(F)cc1)c1ccccc1 451298 RMLBSIRZKFOEDU-NSHDSACASA-N 286.306 3.026 0 50 CGAA CCN(CC)C[C@@H](O)Cn1c2ccccc2c2ccccc21 2013850 QBEGUTHCSOWVOB-OAHLLOKOSA-N 296.414 3.497 0 50 CGAA COc1ccc(Cl)cc1NC(=O)N[C@H](C)[C@H]1CCCO1 2851841 HFOHCTGLGLCRSC-BXKDBHETSA-N 298.770 3.038 0 50 CGAA COc1ccc(Cl)cc1CSc1nc(C)n[nH]1 4325624 HCSZKWSWCNRAPP-UHFFFAOYSA-N 269.757 3.067 0 50 CGAA COc1ccccc1NC(=O)[C@@H](C/C=C(\C)Cl)C(C)=O 4826245 WDIXOPYDGDLPDY-OANVXVOSSA-N 295.766 3.372 0 50 CGAA Cc1ccccc1CN(c1ccccc1F)S(C)(=O)=O 6701253 QCAGWKFZPLTCIK-UHFFFAOYSA-N 293.363 3.100 0 50 CGAA CCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1 6703246 MASOZVSDUJPJCF-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)NC(C)C 6746954 YYTSTDSMDCYLPA-LBPRGKRZSA-N 255.745 3.022 0 50 CGAA O=C(CCCc1nc(-c2ccco2)no1)Nc1ccccc1 9699777 PJEKHXKYZPVMLD-UHFFFAOYSA-N 297.314 3.291 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(C2CCCCC2)CC1 100610195 DIIFCJPVJUHLRT-ULQDDVLXSA-N 274.452 3.149 0 50 CGAA COC(=O)c1scc(C)c1NC(=O)C1CCCCC1 4105080 GEDLXFZILWNWNA-UHFFFAOYSA-N 281.377 3.362 0 50 CGAA FC(F)(F)c1ccc2nnc(-c3ccco3)n2c1 67562676 BEDFMGBQAGILCL-UHFFFAOYSA-N 253.183 3.008 0 50 CGAA COC(=O)c1cnc(/C=C/c2ccsc2)s1 354189526 IKBGSNQAJBMAKE-NSCUHMNNSA-N 251.332 3.162 0 50 CGAA Cc1cc2c[nH]nc2cc1NC(=O)CCc1ccc(O)cc1 355002830 GSKDFZLLYHOKLT-UHFFFAOYSA-N 295.342 3.148 0 50 CGAA O=C(c1cncc(Cl)c1)N1CCC[C@@H]1c1ccccn1 219777805 MFWHJGLBUQLUGN-CQSZACIVSA-N 287.750 3.107 0 50 CGAA Cc1ccccc1CC(=O)N1CC[C@H](Nc2ccccc2)C1 363386026 IZHABYRXHUNUOU-SFHVURJKSA-N 294.398 3.251 0 50 CGAA Cc1ncc(CC(=O)N2C[C@@H](C(C)C)c3ccccc32)o1 606445446 SPAVIILQQYTFCJ-HNNXBMFYSA-N 284.359 3.312 0 50 CGAA c1ccc(-c2cc(-c3nc(-c4ccncc4)no3)no2)cc1 74454994 PYFKRPCBOVCKSL-UHFFFAOYSA-N 290.282 3.454 0 50 CGAA Cc1ccc(OC[C@@H](O)CN[C@H](C)CC2(C)CC2)c(C)c1 32578226 NXUOFEBMOXRXAC-CVEARBPZSA-N 291.435 3.211 0 50 CGAA CCN1CCC[C@H](c2nccn2CCOc2ccccc2)C1 71749719 NPXRJRVUCAQFQW-INIZCTEOSA-N 299.418 3.161 0 50 CGAA O=C(O)C[C@H]1CCCN1C(=O)c1cccc(-c2ccoc2)c1 263036735 VIKBNWKOKSDPSH-OAHLLOKOSA-N 299.326 3.026 0 50 CGAA Nc1c(-c2ccccc2)cnn1-c1ccc(F)cc1 86037022 KSCFEUTVVDYLNI-UHFFFAOYSA-N 253.280 3.261 0 50 CGAA CC(C)(C(N)=O)c1ccc(CCOc2ccccc2)cc1 91445232 GHOBVIILPFGHJP-UHFFFAOYSA-N 283.371 3.071 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1cccnc1 247466459 RMRCQKCGHHQMGH-CPUCHLNUSA-N 280.371 3.488 0 50 CGAA CN(C)c1ccccc1NC(=O)NC1Cc2ccccc2C1 184176800 DLFMGOFJOYMDPK-UHFFFAOYSA-N 295.386 3.042 0 50 CGAA Cc1ccccc1CC1(NC(=O)C[C@H]2CCCOC2)CC1 299768942 NTRINXGSUSKQJV-OAHLLOKOSA-N 287.403 3.003 0 50 CGAA COc1cccc(C)c1C(=O)NCc1ccc(F)c(C)c1 824795527 CTEBLWWARZQGFJ-UHFFFAOYSA-N 287.334 3.381 0 50 CGAA Oc1ccc2ccc(Br)c(Cl)c2n1 575587323 PEUZREMYKSIZOP-UHFFFAOYSA-N 258.502 3.356 0 50 CGAA Cn1cc(NC2CCN(c3ccc(Cl)cc3)CC2)cn1 170593697 NUKRTEGRMGMTLA-UHFFFAOYSA-N 290.798 3.154 0 50 CGAA Fc1ccc2ncnc(NC3[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]34)c2c1 301957795 NWXQUCBCKYXIOC-QYAIJTBZSA-N 269.323 3.225 0 50 CGAA Cc1cc(C(=O)N2CC=C(c3ccccc3)C2)c(C)[nH]1 779680144 GLNVZGYCIXFBEQ-UHFFFAOYSA-N 266.344 3.171 0 50 CGAA Cc1cccc([C@@H](O)CNC2CCC3(CC2)CSC3)c1 1616034507 HMYNILULCVAUGU-INIZCTEOSA-N 291.460 3.294 0 50 CGAA COCCC1CCN(c2ccc(Cl)c(C)n2)CC1 1529190724 NDFBGJRYEVRNMC-UHFFFAOYSA-N 268.788 3.296 0 50 CGAA CC[C@@H]1CCCCN1C(=O)Nc1ccc2c(c1)OCO2 6731589 HQHGQYHYQWRRCX-GFCCVEGCSA-N 276.336 3.212 0 50 CGAA Cc1nc(Nc2ccccc2)[nH]c(=O)c1CCC(C)C 19890743 JNZMJDBDSSBANH-UHFFFAOYSA-N 271.364 3.411 0 50 CGAA FC1(F)CCN(c2cc(C(F)(F)F)ccn2)CC1 169725707 KFSQQGOPLIVBBN-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA O=C(CC1=CCCC1)N[C@H](c1ccccn1)C(F)(F)F 1857695136 VOBCFMZNZPPLHF-CYBMUJFWSA-N 284.281 3.302 0 50 CGAA Cn1ccc2cc(-c3nccn3CC[C@@H]3CCOC3)ccc21 1857732317 LQWACAFVQYPPIS-CQSZACIVSA-N 295.386 3.468 0 50 CGAA Cc1noc([C@@H](C)NC(=O)CC2CCC(C)(C)CC2)n1 407964724 KPSTWCLNJZPVTG-SNVBAGLBSA-N 279.384 3.162 0 50 CGAA Cc1nsc(NC(=O)N2C[C@@H]3CCC[C@H]32)c1Cl 1875257756 PEHOYZJVQUAKHR-JGVFFNPUSA-N 271.773 3.121 0 50 CGAA Cc1ccc([C@]23C[C@H]2CN(C[C@@H]2CC(C4CC4)=NO2)C3)cc1 1875393445 FRKUALINHCJBGO-JENIJYKNSA-N 296.414 3.123 0 50 CGAA C[C@@H](NCCOc1ccc2c(c1)CCC2)c1nccs1 1323395520 CMHSYPNCJQVUJP-GFCCVEGCSA-N 288.416 3.361 0 50 CGAA Cc1cc(F)c(F)c(C(=O)N2CCCC[C@H]2C)c1 91047 LHNADYNKNWXSIM-SNVBAGLBSA-N 253.292 3.288 0 50 CGAA COc1ccc(OC)c(CNCc2ccccc2OC)c1 172236 UJVBRUATNYJBHD-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA CC1(C)C(=O)O[C@H](c2ccc(F)cc2)C(C)(C)C1=O 225138 JDXZIUAUPVXXDC-LLVKDONJSA-N 264.296 3.045 0 50 CGAA O=c1cc(OCc2ccccc2)c2ccccc2o1 296749 OMUVYLYWYONGPG-UHFFFAOYSA-N 252.269 3.372 0 50 CGAA Clc1ccc(OCCn2ccnc2)cc1Cl 312005 KCVVOBRLGCLJNS-UHFFFAOYSA-N 257.120 3.269 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)c(O)c1 456170 RHEHPKQKXHMIOS-ZDUSSCGKSA-N 299.370 3.152 0 50 CGAA Cc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1 532373 AEWTUVCFHXKFQG-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA Cc1ccc([P@@]2(=O)COc3ccccc3O2)cc1 1225915 MDVSNHLHPIMHNF-GOSISDBHSA-N 260.229 3.327 0 50 CGAA O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCO1 2490287 PKEQXGWRIOAQRJ-SNVBAGLBSA-N 260.120 3.111 0 50 CGAA Cc1cc(SCC(=O)O)c(C)cc1Br 3056996 DSRRLQXXVLYCHI-UHFFFAOYSA-N 275.167 3.243 0 50 CGAA CC(=O)Nc1scc(-c2cccs2)c1C(=O)O 3159794 JVGWTBSLLYTTDI-UHFFFAOYSA-N 267.331 3.133 0 50 CGAA COc1cc(OC)c(OC)cc1CNCc1cccs1 4488544 DMCWMLFXKNKNEZ-UHFFFAOYSA-N 293.388 3.064 0 50 CGAA CCCCOc1cccc(OCCn2ccnc2)c1 4842837 HGHPTRSMFAMJEL-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA COc1ccccc1Cc1nc(-c2ccccc2)no1 4868698 VEOPZTZYHZWSOG-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA CCc1nonc1NC(=O)c1oc2ccc(F)cc2c1C 6743425 AUPGBNCDKJBECS-UHFFFAOYSA-N 289.266 3.078 0 50 CGAA CC[C@@H](CO)NCc1cccc(OCc2ccc(C)cc2)c1 6743585 FAIPALISURVKKH-SFHVURJKSA-N 299.414 3.435 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)s1 7598994 ZNCMLHBVWIWSOE-UHFFFAOYSA-N 295.747 3.425 0 50 CGAA c1ccc2c(c1)OC[C@H]2CNCc1scnc1C1CC1 342415854 FLTQYIJNMBHNBV-GFCCVEGCSA-N 286.400 3.286 0 50 CGAA CCOc1ccccc1N1CCN(c2cccc(C)n2)CC1 114183289 GNBUSZOVFJHTSD-UHFFFAOYSA-N 297.402 3.115 0 50 CGAA COc1ccccc1OCCCCCn1ccnc1 23115544 GWPRECVZLYKTNH-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc2ncoc2c1 4072978 LVYYYGYPLRINRU-UHFFFAOYSA-N 253.261 3.472 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1C 20398991 TZDMXBYLZXEMIX-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA CCc1ccc(C(=O)NC2Cc3ccccc3C2)cc1 141201444 DYFFLNYWOIHCQA-UHFFFAOYSA-N 265.356 3.146 0 50 CGAA Cc1n[nH]c(C[C@@H](c2ccccc2)c2ccco2)n1 65369916 ZTBREZPZBZLDHU-ZDUSSCGKSA-N 253.305 3.081 0 50 CGAA CSc1ccc(CN2CCCC[C@@H]2CCO)cc1 210806 NKCAJGNHLGGVSH-CQSZACIVSA-N 265.422 3.145 0 50 CGAA O=C([C@H]1CC=CCC1)N1CCC(c2ccncc2)CC1 77457725 LRPYFZKIRRURLU-INIZCTEOSA-N 270.376 3.144 0 50 CGAA c1ccc([C@@H]2CCCCN2Cc2nccs2)nc1 215232771 LXDNVHKPFZTWTE-ZDUSSCGKSA-N 259.378 3.265 0 50 CGAA CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CC1CCCCC1 257365867 XKEAKWFAOUVJFU-HZPDHXFCSA-N 278.440 3.042 0 50 CGAA Cc1ccc(Sc2ccc(CN3CC[C@@H](N)C3)o2)cc1 215503597 SSWCHZGNNNVNII-CYBMUJFWSA-N 288.416 3.272 0 50 CGAA CC[C@]1(C)CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1 173504882 YLCZTPMAZXMDIT-GOSISDBHSA-N 298.386 3.180 0 50 CGAA CCOC(=O)c1c(CC(C)C)noc1C(F)(F)F 71784503 QWKOOTOYBIJDQE-UHFFFAOYSA-N 265.231 3.069 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1C(C)(C)C 71250568 KJWXTWKQZZNLKL-LLVKDONJSA-N 255.358 3.001 0 50 CGAA CCC(CC)(CC)NC(=O)C1=C(C)OCCS1 240757081 HWEABZWATJATES-UHFFFAOYSA-N 257.399 3.066 0 50 CGAA c1cc(-c2cnc3c(-c4ccoc4)cnn3c2)ccn1 426746371 YETMOZKXUOZFHK-UHFFFAOYSA-N 262.272 3.051 0 50 CGAA O=C(CCc1cccc(O)c1)CCc1cccc(O)c1 199092105 AUHOOONALCXGNL-UHFFFAOYSA-N 270.328 3.232 0 50 CGAA c1ccc(S[C@H]2CCCC3(C2)OCCO3)cc1 43198717 CKKOVAHQPDQBNZ-ZDUSSCGKSA-N 250.363 3.464 0 50 CGAA CC(=O)c1c(-c2ccc(F)cc2Cl)cnn1C 426661943 DMFSUTWWCWIALR-UHFFFAOYSA-N 252.676 3.082 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cc(C)oc3C)C[C@@H]2C1 223088927 GZKLTZOCNQCYOL-KGLIPLIRSA-N 259.349 3.325 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)Nc1ccc[nH]c1=O 96150310 DDLOTFATRPNUKE-UKTHLTGXSA-N 289.379 3.189 0 50 CGAA COc1cccc(-c2n[nH]cc2-c2nc(C(C)C)no2)c1 95386287 RJJIJQXBCQVGSY-UHFFFAOYSA-N 284.319 3.259 0 50 CGAA Cn1cccc1CN[C@@H](c1ccccc1)C1(CO)CCC1 293894760 KQHVQBXRJHAIIP-KRWDZBQOSA-N 284.403 3.019 0 50 CGAA C[C@@H](O)c1ccc(CNc2ccncc2Cl)cc1 180428704 JOGXIPHTIAMKSV-SNVBAGLBSA-N 262.740 3.400 0 50 CGAA CCn1ncc(C)c1NC(=O)Cc1cc(C)ccc1C 618441588 OXMNJEZFGOOHRJ-UHFFFAOYSA-N 271.364 3.009 0 50 CGAA c1ccc(Cn2nc(C3CC3)nc2C2CCC2)cc1 670435025 URLWHUXKFFTBPE-UHFFFAOYSA-N 253.349 3.471 0 50 CGAA CN(C(=O)C1[C@@H]2CCC[C@@H]12)c1cnc2ccccc2c1 685939558 ZISKFIXORYMCCV-ZIAGYGMSSA-N 266.344 3.244 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@]2(Cc3ccccc3N2)C1 65337399 WOICJXSOFFVKPZ-MRXNPFEDSA-N 274.364 3.034 0 50 CGAA in-vitro CCn1nc(COc2cccc(OC)c2)nc1C1CC=CC1 952872547 QWYQJLJOZJYWTE-UHFFFAOYSA-N 299.374 3.319 0 50 CGAA O=C(NCC1(COc2ccccc2)CC1)[C@H]1C[C@H]2C=C[C@@H]1C2 1565509355 OGLPMKBXCMRXGU-UXLLHSPISA-N 297.398 3.174 0 50 CGAA CC(C)N(Cc1nc(-c2ccoc2)no1)CC1CCC1 193213729 VGKXIEONDPGTKH-UHFFFAOYSA-N 275.352 3.340 0 50 CGAA Cc1cc(CN2C[C@@H](c3ccc(F)cc3)C[C@H]2C)n[nH]1 1319712020 OHQFTKXXKWTLGN-OCCSQVGLSA-N 273.355 3.235 0 50 CGAA CC(C)OCCC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 229852523 KDFRWCNTKZTAAY-XJKCOSOUSA-N 267.413 3.133 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2cccnc2)cc1 6742438 VWLHGSQCQUJAGT-GFCCVEGCSA-N 254.333 3.135 0 50 CGAA C[C@@]12CC3CC(C(=O)Nc4ncccn4)(C1)C[C@](C)(C3)C2 13736807 QBBFZSWXMAHHGU-TWDRJXRQSA-N 285.391 3.412 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)NC2CC2)cc(C)c1Cl 14396488 MGTCXRLBHAELJK-JTQLQIEISA-N 267.756 3.003 0 50 CGAA Cc1nn(C)cc1CC(=O)N(C)[C@H](c1ccccc1)C(C)C 448963396 BJSLWYHALRJYEF-SFHVURJKSA-N 299.418 3.127 0 50 CGAA COC[C@@H](C)C(=O)N1CCC[C@@H]1c1ccccc1Cl 264027092 JEADOKBSTFQLPU-BXUZGUMPSA-N 281.783 3.286 0 50 CGAA O=C(Oc1cccc2[nH]ccc12)c1ccn2cncc2c1 1875257080 LKOGLVQQYGEBPG-UHFFFAOYSA-N 277.283 3.035 0 50 CGAA CC(C)=C(C)Cc1nc(CC(=O)Nc2ccccc2)no1 888095504 KDXYVXHQSAKFRF-UHFFFAOYSA-N 285.347 3.150 0 50 CGAA CC1(C)[C@@H](c2cccc(Cl)c2)CCN1CCC(=O)O 1776008129 AHCPOCMUDGLVLB-CYBMUJFWSA-N 281.783 3.383 0 50 CGAA C[C@H](c1ccccc1)N(CC1CC1)C[C@@H]1CCCN1 32590311 BFHYKONEHGHPNH-PBHICJAKSA-N 258.409 3.212 0 50 CGAA CS(=O)(=O)c1ccc(CNc2ccccc2Cl)cc1 311345845 BYSOWMFOHOFPOV-UHFFFAOYSA-N 295.791 3.356 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=S)Nc1cccnc1 112120 YGFQEJMRLBKQPB-ZDUSSCGKSA-N 285.416 3.389 0 50 CGAA Cc1ccc(I)c2cccnc12 140486813 LSFJJTNYFVXWTB-UHFFFAOYSA-N 269.085 3.148 0 50 CGAA CCCn1nc(-c2ccccc2)nc1[C@H]1C[C@H](N(C)C)C1 2325849494 QWJIYRBPKNURON-SHTZXODSSA-N 284.407 3.163 0 50 CGAA CC(C)(C)[C@@H]1CC[C@H](NC[C@H]2[C@H]3COCC[C@@H]32)C1 2325875281 LYEZVMUXTGIQCX-KHMAMNHCSA-N 251.414 3.073 0 50 CGAA COc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1 288239 LWLNPOBEXBOOGH-INIZCTEOSA-N 281.355 3.325 0 50 CGAA Cc1cccc(C)c1NS(=O)(=O)c1ccccc1 293994 NRCQXFJDFRLCCW-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA Cc1ccc(SCC(=O)Nc2cccnc2)cc1 331604 XDEAEFKNEXIJNK-UHFFFAOYSA-N 258.346 3.121 0 50 CGAA C[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1 389689 IEEFFKXJADVWJO-HNNXBMFYSA-N 255.361 3.070 0 50 CGAA Cc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1 463572 HPRIGZWIVFIGOK-UHFFFAOYSA-N 253.345 3.162 0 50 CGAA CCSc1nnc(NC(=O)c2ccc(F)cc2)s1 473671 RHYQQTUWDFPHHM-UHFFFAOYSA-N 283.353 3.042 0 50 CGAA CN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C 2828452 XREOKRVOJWYEGN-UHFFFAOYSA-N 281.224 3.253 0 50 CGAA CN(C)Cc1ccc(-c2cccc(F)c2F)c(CO)c1 2356153255 YOHMAFFIPSUDPC-UHFFFAOYSA-N 277.314 3.186 0 50 CGAA O=C(/C=C/c1ccccc1Cl)Nc1ccncc1 444227 ASZXVOGHNNBRPS-AATRIKPKSA-N 258.708 3.387 0 50 CGAA Cc1ccc(NC(=O)c2cc(C3CC3)on2)cc1C 3908727 RVIHFTAQMVYJGR-UHFFFAOYSA-N 256.305 3.421 0 50 CGAA CSc1ccc(S(=O)(=O)Nc2ccccc2)cc1 6706891 AZGHVSJFUVXFKF-UHFFFAOYSA-N 279.386 3.209 0 50 CGAA Cc1ccc(-c2noc(-c3ccccc3N)n2)cc1 8701878 JALBXPKLIIMPHW-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA CCn1cc(CN(CCCSC)CC(C)C)cn1 55392781 DZIXLILVNSBMHF-UHFFFAOYSA-N 269.458 3.114 0 50 CGAA c1ccc(CN(Cc2nccs2)C[C@@H]2CCOC2)cc1 55168555 KMQCDNJHZQPJCP-HNNXBMFYSA-N 288.416 3.182 0 50 CGAA CC(F)(F)c1ccc(I)cc1 107268902 FBCXCVLCLGLRNO-UHFFFAOYSA-N 268.044 3.403 0 50 CGAA Cc1nc(NCc2ccccc2)nc2c1C(=O)C[C@H](C)C2 10156867 CQXADZDSKUPVAX-LLVKDONJSA-N 281.359 3.162 0 50 CGAA Fc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 55543526 FXSWCKNVQFDZNU-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA Fc1cc(C2CC2)ccc1I 117533065 XBZTXQPVZAILRG-UHFFFAOYSA-N 262.065 3.308 0 50 CGAA c1coc(-c2nc3nccc(-c4ccsc4)n3n2)c1 67630512 YCYUKRAMEXFHPW-UHFFFAOYSA-N 268.301 3.113 0 50 CGAA CCc1cn[nH]c1[C@@H]1CCCN(Cc2ccc(F)cc2)C1 20599520 USYCFDVCQNCTBO-OAHLLOKOSA-N 287.382 3.491 0 50 CGAA FC(F)(F)c1ccnc(N2CCC(c3ncc[nH]3)CC2)c1 72480352 JDXSIQCUHDJSSY-UHFFFAOYSA-N 296.296 3.208 0 50 CGAA CC(C)NC(=O)c1c(-c2ccccc2)csc1N 6563959 LYOGFXNMZHMRLR-UHFFFAOYSA-N 260.362 3.136 0 50 CGAA C[C@H](C1CCN(C[C@H]2CC23CCC3)CC1)N1CCCC1 32587292 AYQMOFYUFAWQFU-NVXWUHKLSA-N 276.468 3.373 0 50 CGAA Cc1noc(C)c1CN(C)c1cc(C(C)C)nc2ccnn12 72156657 BNNFWKZNNUCOGV-UHFFFAOYSA-N 299.378 3.094 0 50 CGAA CCn1ccc2c(CN(C)CCc3cnn(C)c3)cccc21 215577515 OTVWLVAFLVEHIE-UHFFFAOYSA-N 296.418 3.069 0 50 CGAA CN(Cc1cnc2ccccc2c1)C(=O)C1CCCC1 74856488 FXHLGEOPJVACGU-UHFFFAOYSA-N 268.360 3.383 0 50 CGAA COCc1cc(CN2CCCCCC2)ccc1OC 218889349 ATCZBGZTGIFIBN-UHFFFAOYSA-N 263.381 3.218 0 50 CGAA Cc1nn(C)cc1CN1C[C@@H](C(C)C)c2ccccc21 447097800 MSMBQNKXPQZKEI-INIZCTEOSA-N 269.392 3.488 0 50 CGAA O=C(c1cc(C2CC2)on1)N1C[C@@H]2CCCCCC[C@@H]21 241124139 JFXAVAUIZLWAPQ-JSGCOSHPSA-N 274.364 3.347 0 50 CGAA Cc1noc(CN2CCC[C@](C)(c3ccccc3)CC2)n1 285274270 DZUVTPNGCQGHNT-KRWDZBQOSA-N 285.391 3.322 0 50 CGAA CCCc1cc(C(=O)N2CC[C@H]2c2cccs2)no1 82096670 UELOHIQIGSHZNX-LBPRGKRZSA-N 276.361 3.276 0 50 CGAA CCOC(=O)c1ccc(F)c(Br)c1C 225791944 JOZHBIGKLRDQDF-UHFFFAOYSA-N 261.090 3.073 0 50 CGAA Cc1ccccc1-n1ncnc1CCc1scnc1C 91625149 HJLJDCHGXSECAA-UHFFFAOYSA-N 284.388 3.126 0 50 CGAA Cc1cc([C@H]2CCCN2C2CCSCC2)on1 252507845 WUSPEWKZOAGXOY-GFCCVEGCSA-N 252.383 3.016 0 50 CGAA Cc1ccc(Sc2ccc(/C=C/C(N)=O)o2)cc1 675030640 BQQLXOLSNSSDFJ-XBXARRHUSA-N 259.330 3.238 0 50 CGAA CC[C@@H](C(=O)O)N1CCc2cc(C(C)(C)C)ccc2C1 241126186 JKDMECIBCAXKHY-HNNXBMFYSA-N 275.392 3.205 0 50 CGAA CCN(CC)[C@@H]1CCN(c2ncc(C(F)(F)F)s2)C1 276782699 OKAQRJFMPNZRBQ-SECBINFHSA-N 293.358 3.082 0 50 CGAA CN(c1cc(-c2ccccc2)nc2ncnn12)[C@@H]1CC1(C)C 170615826 YYPNUWQWDCLWCS-CQSZACIVSA-N 293.374 3.026 0 50 CGAA COc1cc(SC)ccc1NC(=O)CC(F)(F)F 192697533 VDQPMJFAHRUZFR-UHFFFAOYSA-N 279.283 3.308 0 50 CGAA CC1(C)CCc2nnc(-c3cnn(-c4ccccc4)c3)n2C1 1616039287 YHYVFYIPKFSQCF-UHFFFAOYSA-N 293.374 3.103 0 50 CGAA COC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 131338 LLNNVNDUXBTXKJ-NYYWCZLTSA-N 299.301 3.264 0 50 CGAA CCCC[C@@H](CC)C(=O)N1CCC[C@@H](C(=O)OCC)C1 2747694 RIBHHRMZZMFPRW-ZIAGYGMSSA-N 283.412 3.005 0 50 CGAA O=C(/C=C/c1ccccc1)Nc1nnc(C(F)(F)F)s1 306857 CRCUPRZRQNVEHK-VOTSOKGWSA-N 299.277 3.209 0 50 CGAA Cc1ccc(-c2nccn2C[C@@H]2CCCCO2)s1 1875250259 JQIDFUQGWGLXKB-LBPRGKRZSA-N 262.378 3.489 0 50 CGAA OCCCn1c(-c2ccccc2)cn2c3ccccc3nc12 13602029 NNYWUHRNTPOBPZ-UHFFFAOYSA-N 291.354 3.338 0 50 CGAA C[C@H]1CC(=O)c2cnc(N3c4ccccc4C[C@H]3C)nc2C1 19957366 HHSLUIKBLCFCGD-VXGBXAGGSA-N 293.370 3.324 0 50 CGAA COc1ccc([C@H]2CC(=O)c3cc(OC)ccc3O2)cc1 2042515 QGQFMHPTRWAWNG-QGZVFWFLSA-N 284.311 3.410 0 50 CGAA Cc1cccc([C@H](NC(=O)Nc2ncco2)C(F)(F)F)c1 158664924 XDQKDTSSMHUIPM-JTQLQIEISA-N 299.252 3.408 0 50 CGAA CC1(C)CC2(C[C@@H]2NC(=O)N[C@H]2C[C@H]2Cc2ccccc2)C1 1875405228 APQHJUHPCCEQEB-PMPSAXMXSA-N 298.430 3.496 0 50 CGAA CN(Cc1ccsc1)Cc1nc2ccccc2n1C 349561320 HXJZXWBSFHFYIB-UHFFFAOYSA-N 271.389 3.267 0 50 CGAA COc1ccc(C(=O)Cc2cnc3ccccc3n2)cc1 154032 COQZLLWINFFGSG-UHFFFAOYSA-N 278.311 3.064 0 50 CGAA O=C(Cc1ccc(F)cc1F)Nc1ccc(F)cc1F 211859 KLOVMGSQIRYXJV-UHFFFAOYSA-N 283.224 3.424 0 50 CGAA COc1ccc(C(=O)c2coc3cc(C)ccc3c2=O)cc1 275467 RDSSEYPHIJSCPB-UHFFFAOYSA-N 294.306 3.341 0 50 CGAA biogenic Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 362537 FSGKMSJYQKDZPE-UHFFFAOYSA-N 299.326 3.050 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)NCCc2ccccc2)cc1 364817 IGEFMKWFUSRZQW-OAHLLOKOSA-N 283.371 3.121 0 50 CGAA Cc1cc(CC(=O)O)ccc1OCc1ccccc1 392286 TWAKAZAKNGJYJJ-UHFFFAOYSA-N 256.301 3.201 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 409060 GPLXRIVINNIQFY-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(F)c(F)c1 438030 FRMKFKRUUVUISE-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA COc1ccc(CC(=O)Nc2cccc(C(C)=O)c2)cc1 585109 SIAKIIKYOSERFU-UHFFFAOYSA-N 283.327 3.079 0 50 CGAA CC(C)c1csc(CN2[C@H]3CCC[C@@H]2C[C@H](O)C3)n1 2356135836 VFYJHTQMMYEZQX-ITGUQSILSA-N 280.437 3.144 0 50 CGAA CCCCOCCCNC(=O)c1ccccc1OCC 2992748 BMZZPOOCGUBFHW-UHFFFAOYSA-N 279.380 3.022 0 50 CGAA COC[C@H](C)NC(=O)/C(=C/c1ccccc1)c1ccccc1 2830973 KLNOZAVSQGRWSJ-VUODPORTSA-N 295.382 3.378 0 50 CGAA O=S(=O)(c1ccc(Cl)cc1)N1C[C@@H]1c1ccccc1 3956932 NWSLSBSZJKJVGX-IURRXHLWSA-N 293.775 3.086 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)c1cc2ccccc2oc1=O 4363049 BKDKXNATKWPCJX-SMDDNHRTSA-N 285.343 3.102 0 50 CGAA CC(=O)Nc1nnc(SCCCc2ccccc2)s1 6703111 LJFVHRHMOKBAPH-UHFFFAOYSA-N 293.417 3.221 0 50 CGAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(Cl)cc1 100428406 NIIZPMXJNACBIP-TXEJJXNPSA-N 263.724 3.020 0 50 CGAA CCC[C@@H]1C[C@H]1NC(=O)Cc1csc(C(C)(C)C)n1 225431153 NGIYRDKAOCIZIH-ZYHUDNBSSA-N 280.437 3.288 0 50 CGAA FC(F)(F)c1ccccc1CNCCOc1ccccn1 57353333 UJPFNDSRQVMJGI-UHFFFAOYSA-N 296.292 3.269 0 50 CGAA C[C@H](Cc1ccccc1F)N(CCO)Cc1ccccc1 23280245 NDAPQZCPDGDFMJ-OAHLLOKOSA-N 287.378 3.251 0 50 CGAA CCCn1cc(CNC(=O)C[C@H]2CCc3ccccc32)cn1 65458932 JWMXIAISNIUZNX-MRXNPFEDSA-N 297.402 3.029 0 50 CGAA CCc1cc(OCCCCNCCN(C)C)ccc1Cl 20418819 JBMLJBXMZYJXJU-UHFFFAOYSA-N 298.858 3.213 0 50 CGAA CC(C)Cc1n[nH]c(-c2cccc(-c3cn[nH]c3)c2)n1 67695260 CHIGTBDLIDSUAF-UHFFFAOYSA-N 267.336 3.060 0 50 CGAA OCCOc1ccccc1-c1[nH]cnc1-c1ccccc1 65386137 OHMIFKFICDJNTF-UHFFFAOYSA-N 280.327 3.115 0 50 CGAA CC(C)(C)N(Cc1ccsc1)C(=O)[C@H]1CCCO1 67983357 GLMDWJPTGSOCOG-GFCCVEGCSA-N 267.394 3.054 0 50 CGAA Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccccc1 409415344 BMQSVBAABVDWRQ-UHFFFAOYSA-N 290.326 3.308 0 50 CGAA CCc1ccc(CN2CC[C@@](C)(O)[C@@H](CC(C)C)C2)nc1 67641376 NVHRVDWUWYNSLI-FUHWJXTLSA-N 290.451 3.263 0 50 CGAA COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1 59010 MGAHWEWWFYOBNW-PTNGSMBKSA-N 279.295 3.040 0 50 CGAA Cc1ccc2[nH]nc(-c3cccc4c3CCNC4)c2c1 71638857 CHBGQUYHXATEDY-UHFFFAOYSA-N 263.344 3.184 0 50 CGAA Cc1nc(-c2nccn2[C@H](C)Cc2cccnc2)co1 71774585 GNIFEJQZUOWFGI-LLVKDONJSA-N 268.320 3.045 0 50 CGAA O=C(C1CC1)N1CCC[C@H](CCc2ccc(F)cc2)C1 71748881 BXEVBNZSVAASAG-CQSZACIVSA-N 275.367 3.407 0 50 CGAA COc1ccccc1[C@@H](C)N(C)C(=O)C1CC=CC1 77735546 CVXMHPNIANJIFR-GFCCVEGCSA-N 259.349 3.181 0 50 CGAA CC(C)c1ccc(CSc2nccn(C)c2=O)cc1 174721421 WTYMRXZLSCMEDI-UHFFFAOYSA-N 274.389 3.196 0 50 CGAA CN(C(=O)c1cc(C2CC2)n[nH]1)[C@H]1CCCc2ccccc21 44858520 CPDFDJDYBYSXOX-KRWDZBQOSA-N 295.386 3.437 0 50 CGAA COc1cccc2c1OC[C@H](Cc1ccc3c(c1)OCO3)C2 95529242 GSHRLYLOXNQVIX-CYBMUJFWSA-N 298.338 3.218 0 50 CGAA c1ccc(CN2CCCC[C@H]2CCNc2ccncn2)cc1 91587245 SIPFNWJLQRVBGH-KRWDZBQOSA-N 296.418 3.333 0 50 CGAA Clc1c(-c2nc([C@@H]3CCOC3)no2)[nH]c2ccccc12 96141478 GRMVNGBTNBEZSN-MRVPVSSYSA-N 289.722 3.375 0 50 CGAA Cc1c(-c2nc([C@H]3CCOC3)no2)[nH]c2ccccc12 96148424 DAAWHVCZISYFNS-JTQLQIEISA-N 269.304 3.030 0 50 CGAA CCCc1noc(-c2cc(-c3cccc(OC)c3)n[nH]2)n1 95359092 FGTIHORWBPQEDJ-UHFFFAOYSA-N 284.319 3.088 0 50 CGAA O[C@@H](c1ncnn1C1CCCCC1)C1CCCCC1 91460761 QHGQSGDKIJRETJ-CQSZACIVSA-N 263.385 3.397 0 50 CGAA OCCCCCn1cc(-c2ccccc2-c2ccco2)nn1 91737185 NJGUCTVICXHGBW-UHFFFAOYSA-N 297.358 3.368 0 50 CGAA Fc1ccc(/C=C/CN2CCS[C@H]3COCC[C@H]32)cc1 245731523 FFCZFXVVVCFKIB-RWAOMAIQSA-N 293.407 3.045 0 50 CGAA Cc1ccc2c([C@H](C(=O)O)C(F)(F)F)c[nH]c2c1 255189584 QWCHIWUOJGLIET-SNVBAGLBSA-N 257.211 3.207 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)N(C)CC(F)(F)F)cc1 351523385 GOWFQJOIUWRJDX-JTQLQIEISA-N 291.338 3.496 0 50 CGAA Cc1c(O)cccc1C(=O)N[C@H](C)C1=CCCCC1 820723372 MIOQFIKHYAQJRW-GFCCVEGCSA-N 259.349 3.319 0 50 CGAA Cc1ccc([C@@H](C)NC2CCN(Cc3ccco3)CC2)cn1 584895717 UPAZWZDOCWYPMB-OAHLLOKOSA-N 299.418 3.298 0 50 CGAA Cc1ccc(-c2nnc(-c3cccc(N(C)C)c3)o2)o1 1345601984 OJRCENYOICYLLO-UHFFFAOYSA-N 269.304 3.371 0 50 CGAA CCc1ccnc(C(=O)Nc2cnn([C@@H](C)C3CC3)c2)c1 186429252 OMZZNLGKYSOQRM-NSHDSACASA-N 284.363 3.064 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)c1csc(C2CC2)n1 194775218 VCIGIMZUWYZODM-UHFFFAOYSA-N 288.328 3.002 0 50 CGAA Cc1noc([C@H](C)N(C)C(=O)[C@@H]2C[C@H](C)CC(C)(C)C2)n1 579002762 TYJGJZWNPHNOQE-GMXVVIOVSA-N 293.411 3.360 0 50 CGAA CCCc1cnc(C)nc1NCc1nc(C)c(C)s1 1704301111 KGQXPZBSJYICEV-UHFFFAOYSA-N 276.409 3.423 0 50 CGAA Oc1ccccc1SCC[C@H]1CN2CCC1CC2 1875275146 GPDDUQUCXXOLPF-ZDUSSCGKSA-N 263.406 3.216 0 50 CGAA NCCCN(Cc1ccccc1)Cc1ccccc1 27709880 KXBUDXGDASOGBX-UHFFFAOYSA-N 254.377 3.038 0 50 CGAA in-vitro OC1([C@H]2CCCN2Cc2ccc(-c3ccccn3)cc2)CC1 1772808695 YPBIRIHSCUMUPJ-GOSISDBHSA-N 294.398 3.238 0 50 CGAA FC(F)(F)CCc1nnc2n1C[C@H](c1ccccc1)C2 1775981284 CMLCZYMSYBRCNV-LLVKDONJSA-N 281.281 3.113 0 50 CGAA O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccco1 14567868 KBLXXGYQUPREGX-UHFFFAOYSA-N 298.342 3.158 0 50 CGAA CCCC(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 16384220 CNQSTLYZJHXUKQ-UHFFFAOYSA-N 298.386 3.247 0 50 CGAA O/N=c1\cc(-c2ccc3c(c2)OCCO3)oc2ccccc12 4458459 SRBVZWYTRZVHOO-QGOAFFKASA-N 295.294 3.161 0 50 CGAA CCc1nc(-c2scc3c2CCCC3)n(CCOC)n1 1857676705 WQSTVZPBYSOSOX-UHFFFAOYSA-N 291.420 3.094 0 50 CGAA COc1ccc(-c2nc(Cc3ccccc3F)no2)cc1 546960889 IDTGKWJALGBKMR-UHFFFAOYSA-N 284.290 3.475 0 50 CGAA CC1(C)CC[C@H](N2CCN(C(=O)c3ccccc3)CC2)C1 347349100 LQUGYYQNIFXDCV-INIZCTEOSA-N 286.419 3.023 0 50 CGAA COCC1CCN(C(=O)N[C@H]2CCCCC2(C)C)CC1 157394744 NPIWZDSRRLUCDY-AWEZNQCLSA-N 282.428 3.023 0 50 CGAA Cc1onc(-c2cccc(F)c2)c1C(=O)NC1CCCC1 905069990 SVZWXWNPCCMMGP-UHFFFAOYSA-N 288.322 3.462 0 50 CGAA CC(=O)c1cccc(-c2cccc(C(=O)N(C)C)c2)c1 1239635789 XQEPVFRIBCBCNN-UHFFFAOYSA-N 267.328 3.258 0 50 CGAA CCO[C@H](C)c1nccn1Cc1cnc(O)c2ccccc12 1875282110 NJGRLQULMYGEEM-GFCCVEGCSA-N 297.358 3.283 0 50 CGAA C[C@H]1Cc2ccc(F)cc2CN1C(=O)NCc1ccccc1 1875259733 PRYUEQYXOHKRSG-ZDUSSCGKSA-N 298.361 3.482 0 50 CGAA c1cnn2ncc(-c3cnn(C4CCCCC4)c3)c2c1 1875356897 QSVQXCZWIFDOHX-UHFFFAOYSA-N 267.336 3.098 0 50 CGAA O=C1NC2=C(CCc3ccccc32)[C@H](c2ccccc2)N1 9331140 KJJLLGKZUIVHTE-INIZCTEOSA-N 276.339 3.398 0 50 CGAA O=C(N=c1cc[nH]cc1Cl)c1ccc(-c2cnco2)cc1 2100483428 SSRFNDRFCBJKFV-UHFFFAOYSA-N 299.717 3.064 0 50 CGAA CO[C@@H](C)c1cccc(-c2cnc3cnccn23)c1 2100556395 MCCCIBBPKSGAAO-NSHDSACASA-N 253.305 3.104 0 50 CGAA COC1(c2noc([C@@H]3CCN3C(C)(C)C)n2)CCCC1 952883274 SRPQCERYDHNBJL-NSHDSACASA-N 279.384 3.031 0 50 CGAA COc1ccccc1CNC(=O)COc1ccc(C)c(C)c1 319018 YCBCKAHUDOUEIF-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA Cn1ccc(NC(=S)Nc2cccc3ccccc23)n1 610886 GWIHWOGWXVKHIR-UHFFFAOYSA-N 282.372 3.382 0 50 CGAA COc1ccc(Cl)cc1-c1nc(-c2ccccn2)no1 616961 PREUPKHXEHMSKI-UHFFFAOYSA-N 287.706 3.461 0 50 CGAA O=C(O)c1cc2ccccc2n1Cc1ccccc1 1604208 DMMXSSBHARRUHS-UHFFFAOYSA-N 251.285 3.388 0 50 CGAA COC(=O)c1ccccc1COc1ccc(F)cc1F 2536973 YCRZYTQLKHDKCW-UHFFFAOYSA-N 278.254 3.330 0 50 CGAA CC(=O)C[C@H](CC(=O)N1CCCCC1)c1ccccc1 2735601 UVAJPYLHRPULHV-MRXNPFEDSA-N 273.376 3.152 0 50 CGAA O=C(NC1CCCCC1)c1cc(-c2ccc(O)cc2)on1 3907736 CXBZOJKIHVODCJ-UHFFFAOYSA-N 286.331 3.110 0 50 CGAA CCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC2 3900177 WHJXCLQXXPDOFJ-UHFFFAOYSA-N 295.404 3.398 0 50 CGAA CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1nccs1 4512875 VXULPCUWEUQIJT-GFCCVEGCSA-N 276.361 3.248 0 50 CGAA CC(=O)O[C@H]1CCCc2ccc(cc2)CCCCC1=O 4795388 QSWONXHWBOTPBR-KRWDZBQOSA-N 274.360 3.237 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(F)cc(F)c2)cc1 4814490 RDNHWZQBUHOXBH-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(C)o1 4850598 AHZLSQGVTASYCY-GFCCVEGCSA-N 274.345 3.347 0 50 CGAA CCc1n[nH]c(SCc2ccc(OC(C)C)cc2)n1 6519454 JOMFQJSZMDBLTP-UHFFFAOYSA-N 277.393 3.447 0 50 CGAA Cc1ccc(C(=O)c2ccc(Cl)c(N)c2)cc1N 6701130 GNJVMWUFMCBFPV-UHFFFAOYSA-N 260.724 3.044 0 50 CGAA COc1cccc(N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c1 100410820 CLEJNHHVAKTSRW-YESZJQIVSA-N 298.430 3.029 0 50 CGAA CSc1cccc(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)c1 9997134 MLRMXHDSZBUODE-CHWSQXEVSA-N 292.448 3.325 0 50 CGAA Fc1cc(Cl)cc(F)c1I 66318956 PPDYERFJZCTBDL-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA CCC(=O)Nc1ccc(-c2ccc3c(c2)OCCO3)c(C)n1 65376679 ZOEQKBSYVNVXPS-UHFFFAOYSA-N 298.342 3.177 0 50 CGAA CCC[C@H](C(=O)c1cccc2c1OCO2)N1CCCCC1 71789381 LWRKXAAHFMCHTJ-CQSZACIVSA-N 289.375 3.253 0 50 CGAA in-vitro Cc1ccc(C(=O)c2sc(NC(C)(C)C)nc2N)cc1 1398627 JJMGHWPACVUTNM-UHFFFAOYSA-N 289.404 3.475 0 50 CGAA CCNC(=O)n1nccc1[C@H](C)Oc1ccc(Cl)cc1 3016411 HVKFGTJRFFQZQK-JTQLQIEISA-N 293.754 3.254 0 50 CGAA C[C@H](CCCC(C)(C)O)CCN[C@@H]1CCSC1 32520403 BNZIGBVZQQFVCX-CHWSQXEVSA-N 259.459 3.049 0 50 CGAA O=C(c1ncc(F)cc1F)N1CC[C@H]1c1ccccc1F 328596219 XMZVZNAPHDWUEP-ZDUSSCGKSA-N 292.260 3.086 0 50 CGAA C[C@H](CC1CCOCC1)NC[C@H]1CCO[C@@H]1C(C)(C)C 328630833 QGOBXUQSYCXSKL-BMFZPTHFSA-N 283.456 3.232 0 50 CGAA Cc1cc(CN2CCC(COc3ccccc3)CC2)nn1C 487424859 FPIVDCPXYLVVFF-UHFFFAOYSA-N 299.418 3.020 0 50 CGAA Cc1cccc(N2C[C@@H](C)O[C@H](c3ccsc3)C2)n1 157997829 MVWRQIFTZLVPBB-OCCSQVGLSA-N 274.389 3.418 0 50 CGAA C[C@@H](NCc1ccncc1F)[C@H](c1ccccc1)N(C)C 449251954 SWWDTVMCMMLUSP-CXAGYDPISA-N 287.382 3.002 0 50 CGAA FC(F)(F)c1cc(Br)cnc1S 228820299 CMKAAYISFVYDAM-UHFFFAOYSA-N 258.062 3.152 0 50 CGAA O=C(O)[C@@H](C[C@@H]1CCc2ccccc2N1)C(F)(F)F 44583742 AXIQSYQEUQWCDQ-VHSXEESVSA-N 273.254 3.067 0 50 CGAA OC(Cc1ccccc1)(Cc1ccccc1)CN1CCCC1 96027142 KASPYALTALDKDY-UHFFFAOYSA-N 295.426 3.299 0 50 CGAA Fc1cc(Br)cc(N2CCCC2)c1F 230538881 XHFJMKVOEFNBAY-UHFFFAOYSA-N 262.097 3.328 0 50 CGAA Cc1cc(CN(C)Cc2ccc(C)c3ncccc23)n[nH]1 97394201 BSHMBHMMUDKLCF-UHFFFAOYSA-N 280.375 3.207 0 50 CGAA CCN(CC)Cc1ccc(Br)c(F)c1 230532833 DWYUCDHRIPUSBZ-UHFFFAOYSA-N 260.150 3.430 0 50 CGAA O=C(c1ncc(C(F)(F)F)cc1Cl)N1CCCCC1 263640135 YUBSWOBEEFIZQC-UHFFFAOYSA-N 292.688 3.380 0 50 CGAA O=C1CCc2c1cccc2C(=O)N1C[C@H]2CCC[C@@H](C2)C1 670449777 PKFIGPBLJXDNGL-STQMWFEESA-N 283.371 3.078 0 50 CGAA C[C@H](O)CC(C)(C)CN[C@@H]1CCCc2occc21 170088916 HISUJKSCOSGBHZ-WCQYABFASA-N 251.370 3.044 0 50 CGAA COc1cc2nc(-c3cccc(C)c3)oc(=O)c2cc1OC 287241 LUILEMVFUKHZIU-UHFFFAOYSA-N 297.310 3.181 0 50 CGAA CNC(=O)c1ccc(NCc2cccc(OC(C)C)c2)cc1 194398162 RYYVDWWIOLTNOM-UHFFFAOYSA-N 298.386 3.446 0 50 CGAA CC(C)(C)CCNc1ccccc1CN1CCNC1=O 195572993 VZVRZWZWKDCJQW-UHFFFAOYSA-N 275.396 3.060 0 50 CGAA O=C([C@@H]1C[C@H]1C1CCC1)N1CCCN(c2ccccc2)CC1 568633210 DODUYFVTYBMVIJ-ZWKOTPCHSA-N 298.430 3.162 0 50 CGAA COc1ccc(Cl)cc1/C=C1\SC(=O)N(C)C1=O 1172813 PEMCTWGQAYNQAC-POHAHGRESA-N 283.736 3.015 0 50 CGAA CCOc1ccc(Br)cc1[C@@H]1CCCN1 6658177 JYHAUCNMSQRTNP-NSHDSACASA-N 270.170 3.272 0 50 CGAA in-vitro C[C@@H]1CN(Cc2ccccc2)Cc2ccccc2O1 15001966 IYSYEILZOPXXHL-CQSZACIVSA-N 253.345 3.470 0 50 CGAA CCCCn1cc([C@@H](CC(=O)O)C(=O)O)c2ccccc21 16489850 BROBDRSQJAMDRG-GFCCVEGCSA-N 289.331 3.084 0 50 CGAA Cc1ccn2cc(C(=O)N(C)C3CCCCC3)nc2c1 19227815 XEQQNASGJQDVEZ-UHFFFAOYSA-N 271.364 3.047 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@@H](O)c1ccccc1 4020029 FVKQYYGPZNZZDF-AWEZNQCLSA-N 275.735 3.321 0 50 CGAA Cc1cccc(C(=O)N[C@](C)(CC(=O)O)C(C)C)c1Cl 262838201 CTOUHRDXXIQUCR-OAHLLOKOSA-N 297.782 3.268 0 50 CGAA C[C@@H](C(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 163736009 NLOYGVPOOJMEBJ-CQSZACIVSA-N 280.371 3.376 0 50 CGAA O[C@@H](c1cc(F)ccc1F)C1CCN(CC2(F)CC2)CC1 839159494 MVBHNZYBROFMIB-OAHLLOKOSA-N 299.336 3.212 0 50 CGAA Cc1ccccc1Cn1c(C(=O)O)nc2ccccc21 1875376378 VDDCZWCNHOMKRL-UHFFFAOYSA-N 266.300 3.091 0 50 CGAA CCOC(=O)c1cnn2c([C@]34CCCC[C@H]3C4)cccc12 1875304618 PUMUCHDKGCOKFA-SJCJKPOMSA-N 284.359 3.343 0 50 CGAA C[C@]1(Cc2cccc(F)c2)CCCN1c1ncc(C=O)cn1 882513789 PZZPAUGQTGHKPG-QGZVFWFLSA-N 299.349 3.030 0 50 CGAA c1nc(N[C@@H]2CC[C@@H]3C[C@H]3C2)cc(N2CCCCC2)n1 645396394 AXWROKJAJGWSDJ-HZSPNIEDSA-N 272.396 3.067 0 50 CGAA C[C@H](C(=O)O[C@H]1CCC2(COC2)C1)c1cccc(F)c1 2325799534 GAUVFRBQDMGKFW-FZMZJTMJSA-N 278.323 3.042 0 50 CGAA Cc1cccc(C(=O)N(C)Cc2ccc3cnccc3c2)n1 2325868934 QOIUNHVNVSJIRJ-UHFFFAOYSA-N 291.354 3.210 0 50 CGAA CN1CCCC[C@@H]1c1nc(-c2ccc(F)c(F)c2)no1 952876106 ZHZPDLOJUPDFFT-GFCCVEGCSA-N 279.290 3.172 0 50 CGAA CCc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 30209 GLRXQHYZIDLEDY-UHFFFAOYSA-N 269.300 3.230 0 50 CGAA C[C@H](NC(=O)CCOc1ccccc1)c1ccccc1 132998 WPOVEBMQBVVSNT-AWEZNQCLSA-N 269.344 3.333 0 50 CGAA CC(C)CC(=O)Nc1nnc(CC(C)(C)C)s1 249713 DZOTUVLPNZJORV-UHFFFAOYSA-N 255.387 3.111 0 50 CGAA NC(=O)SCC(=O)Nc1ccc(-c2ccccc2)cc1 441312 NWQRYYXLWHFZPS-UHFFFAOYSA-N 286.356 3.104 0 50 CGAA Cc1cccc(NC(=S)Nc2cccc(F)c2)n1 611403 GWKSLTCSCRNRNL-UHFFFAOYSA-N 261.325 3.338 0 50 CGAA Cc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cc1 892555 NHTBNCSLPSFDFZ-WBMJQRKESA-N 283.327 3.162 0 50 CGAA CCCCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1782782 KUHIUJYOWDOQAT-UHFFFAOYSA-N 287.315 3.489 0 50 CGAA COc1ccc(CCNCc2ccc(C)cc2)cc1OC 2578310 ORRLQZXGGQWUGA-UHFFFAOYSA-N 285.387 3.345 0 50 CGAA biogenic Fc1ccccc1N1CCN(C2Cc3ccccc3C2)CC1 4981227 LVHBFBIVDRQPEP-UHFFFAOYSA-N 296.389 3.115 0 50 CGAA COCC[C@@H]1CCCCN1Cc1cccc(C(C)=O)c1 65467853 DFCPYWMAOQXQMA-KRWDZBQOSA-N 275.392 3.280 0 50 CGAA C/C=C(\C)CN1CCC[C@H](N2CCc3ccccc3C2)C1 20782047 BDUZKCROPIGEHM-SLWVEJNMSA-N 284.447 3.475 0 50 CGAA Cc1ccccc1NC(=O)c1cc2c([nH]c1=O)CC[C@@H](C)C2 67630482 BMBMWIWPEKHFHL-LLVKDONJSA-N 296.370 3.060 0 50 CGAA CCCCCc1nnc(NC(=O)c2oc(C)nc2C)s1 174159490 DKLHMJHAFCSOFE-UHFFFAOYSA-N 294.380 3.128 0 50 CGAA CCn1cc(-c2ccc(OC)c3ncccc23)c(C)n1 67908399 PKXJUFXJWXWYBQ-UHFFFAOYSA-N 267.332 3.435 0 50 CGAA O=c1oc2ccccc2n1CCN1CCC[C@H]1c1ccco1 219234408 ZCJAEJJHBNYNHV-ZDUSSCGKSA-N 298.342 3.025 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3coc4c3C(=O)CCC4)C[C@@H]2C1 71735490 WEZAIQVHFJYOJU-OLZOCXBDSA-N 299.370 3.227 0 50 CGAA COc1ccc(C2(NC(=O)[C@H]3Cc4ccccc43)CC2)cc1 358481853 SFUHDXBOFVLCBO-KRWDZBQOSA-N 293.366 3.140 0 50 CGAA O=C(O)CCCOc1ccc(NC(=O)C2CCCC2)cc1 237999927 GNJOHEPFOVICCF-UHFFFAOYSA-N 291.347 3.059 0 50 CGAA O=C1O[C@]2(CCC[C@]23CCCS3)O[C@@H]1c1ccccc1 43763313 UIRCCJJJUIYHGC-KBMXLJTQSA-N 290.384 3.447 0 50 CGAA Cc1cc(C)c(C(=O)N2CC[C@H](OC(F)F)C2)c(C)c1 606443472 OBRCEUXBYYGYTR-LBPRGKRZSA-N 283.318 3.066 0 50 CGAA CCCc1cc(C(=O)N2CC[C@H]2c2ccc(F)cc2)no1 82125248 FVKHOZVSWYSACU-HNNXBMFYSA-N 288.322 3.353 0 50 CGAA O=C([C@@H]1CCc2ccccc21)N1CCCC2(CCOCC2)C1 334271084 UDISQFDIDKBGNN-QGZVFWFLSA-N 299.414 3.136 0 50 CGAA COc1ccc(-c2cccc([C@H](C)O)n2)cc1Cl 426405463 GPLOAISZLKKUBB-VIFPVBQESA-N 263.724 3.464 0 50 CGAA CCCc1nnc(N[C@H](CC)c2cccc(C)n2)o1 95377786 HAKWBPUFCDYMFH-LLVKDONJSA-N 260.341 3.289 0 50 CGAA O[C@@H](CN1CCCCC1)C1(c2ccccc2)CCCC1 96028042 QPZCZYBNZLGGJY-KRWDZBQOSA-N 273.420 3.345 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)NCCCn1cccc1 534583429 PDXITMUJKXXGJM-HNNXBMFYSA-N 275.396 3.018 0 50 CGAA CO[C@H](c1ccc(-c2cc(C)ccc2CO)cc1)[C@@H](C)N 629741420 VDLVXKNUJQOGEN-ACJLOTCBSA-N 285.387 3.189 0 50 CGAA Cc1ccc2nc(CN(C)CC[C@H]3CC3(F)F)[nH]c2c1 670457681 WLUDKXJRYLBJIG-NSHDSACASA-N 279.334 3.348 0 50 CGAA CCCn1cc(C(=O)Nc2ccc(-c3ccon3)cc2)cn1 1462971783 UESSPPIJHZEYJM-UHFFFAOYSA-N 296.330 3.200 0 50 CGAA CCNC(=S)Nc1cc(C)cc(C(F)(F)F)c1 202863311 JRWJUWIYSPBWIT-UHFFFAOYSA-N 262.300 3.320 0 50 CGAA CCC(=O)[C@@H]1CCCCN1C(=O)c1cccc2ncccc12 170599369 ABFVUWBOJIGIMD-INIZCTEOSA-N 296.370 3.209 0 50 CGAA CCc1cc(NC(=O)[C@@]2(C)C[C@@H]2c2ccccc2)n(C)n1 412131132 LIKVBDLKXKQXNA-PBHICJAKSA-N 283.375 3.115 0 50 CGAA COC[C@@H](N[C@H]1CCOC2(CCCC2)C1)c1ccccc1 562078192 VTCAKKNPZCSYSJ-DLBZAZTESA-N 289.419 3.456 0 50 CGAA Cc1ccc(N2CC3(CCC3)[C@H]2c2ccco2)nn1 663979655 KNIZOAPRIRZNSI-CQSZACIVSA-N 255.321 3.110 0 50 CGAA COc1cccc2c(N3CC[C@@H]4C[C@H]4C3)cc(C)nc12 664522545 FWZFDJCAXQUJIL-OLZOCXBDSA-N 268.360 3.398 0 50 CGAA O=C(O)C[C@H]1CCCN(Cc2cc3ccccc3o2)C1 86757037 XSSVLFPWRSVUBL-GFCCVEGCSA-N 273.332 3.120 0 50 CGAA CSc1ncccc1NC(=O)c1ccc(F)c(F)c1 1875246885 DTYOWUCTPZNNHP-UHFFFAOYSA-N 280.299 3.334 0 50 CGAA Cc1cc(C)nc(CN(C)c2nccc(C(F)(F)F)n2)c1 1704352484 ZMAAQODYHRJYDV-UHFFFAOYSA-N 296.296 3.144 0 50 CGAA C[C@]12C[C@@H]1CN(Cc1cc3ccc(Cl)cc3nc1O)C2 1772815504 MVEDARIGHFKJKM-MLGOLLRUSA-N 288.778 3.436 0 50 CGAA C[C@H]1CN(Cc2cccc(Br)c2)C[C@H](C)O1 19606918 SABTVGLNEJAFQE-QWRGUYRKSA-N 284.197 3.058 0 50 CGAA COC(=O)c1ccccc1Sc1ccccc1N 5586701 QXBFUIGOTAJIBQ-UHFFFAOYSA-N 259.330 3.207 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2nccs2)cc1C 13330541 BQMHPZYBUGJRIQ-LLVKDONJSA-N 276.361 3.166 0 50 CGAA CCNC(=O)C[C@@H](c1ccccc1)c1ccc(OC)cc1 15062523 BAPNQTUYTUIJOA-KRWDZBQOSA-N 283.371 3.353 0 50 CGAA c1cn([C@H]2CCSC2)c(-c2ccc(-c3cc[nH]n3)o2)n1 1875243518 KFPIUWXKDKLGIG-JTQLQIEISA-N 286.360 3.211 0 50 CGAA Fc1ccc(Br)cc1Br 403117 MKHDDTWHDFVYDQ-UHFFFAOYSA-N 253.896 3.351 0 50 CGAA in-vitro C[C@@H](OC[C@@H]1CCCCO1)c1nc(-c2ccsc2)no1 109478891 BTXNPCSTIJYJQG-PWSUYJOCSA-N 294.376 3.445 0 50 CGAA CCn1c(S)nnc1[C@@H](C)Oc1cc(C)cc(C)c1 6605323 ALUPWDXRUPLLEB-LLVKDONJSA-N 277.393 3.344 0 50 CGAA in-vitro C=CC(=O)N1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1 848979098 BSBHIZXGGAPJBU-MRVPVSSYSA-N 290.310 3.054 0 50 CGAA Cc1cc(NC(=O)N2CCc3ccccc3CC2)cnc1C 1875297530 VIAJWEOQYZCEOT-UHFFFAOYSA-N 295.386 3.331 0 50 CGAA COc1ccc(-c2cnn(-c3cccnc3)c2)c(C)c1F 1875317144 PBIICJRJVXGOPM-UHFFFAOYSA-N 283.306 3.390 0 50 CGAA CC(C)c1ccccc1[C@@H](C)Nc1cc(C(=O)O)ncn1 1875354423 VNQBXIWSXYZOJX-LLVKDONJSA-N 285.347 3.471 0 50 CGAA Cc1nc2ccc(NC(=O)c3cccc(F)c3)cc2[nH]1 40283280 FGQVLSOYKNKSNV-UHFFFAOYSA-N 269.279 3.263 0 50 CGAA Cc1ccc([C@@]2(C)CCN(c3nccn4cncc34)C2)cc1 2325855279 QEIUFVBJHXQMPE-SFHVURJKSA-N 292.386 3.206 0 50 CGAA CO[C@H]1CCC[C@H](NCCOc2ccc(F)cc2)CC1 885915987 KGLAAPNORQKVQJ-GJZGRUSLSA-N 281.371 3.142 0 50 CGAA COc1ccc(C=O)cc1COc1ccccc1C 35788 CJFDCQOJGCEDNP-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA CCc1nnc(NC(=O)Cc2cccc3ccccc23)s1 1251241 MXYXHBHJUZULOT-UHFFFAOYSA-N 297.383 3.435 0 50 CGAA O=C(O)c1cccc2ccc(Br)cc12 1673212 OMVHZFPTYXFWFU-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA CC(C)COC(=O)c1ccc(C(=O)OCC(C)C)cc1 2017222 LQKWPGAPADIOSS-UHFFFAOYSA-N 278.348 3.312 0 50 CGAA COc1ccc(-c2nc3c(C)cccn3c2C=O)cc1 2510938 NJVLJZLFUAIVRH-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CC(C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2967544 HHXKYEDQUFTABT-UHFFFAOYSA-N 258.317 3.459 0 50 CGAA O=C(NCc1ccco1)C12CC3CC(CC(C3)C1)C2 4012873 YVWSZSNQWHKUKU-UHFFFAOYSA-N 259.349 3.112 0 50 CGAA CC1=CC2(CCN(C(=O)/C=C/c3ccccc3)CC2)OCC1 2356159607 IYDWSSPUOJNJJQ-BQYQJAHWSA-N 297.398 3.428 0 50 CGAA CCC[C@@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1 4839873 DMNVISANUFQZCP-SNVBAGLBSA-N 281.352 3.087 0 50 CGAA O=C(NC(=O)c1ccccc1)Nc1nc2ccccc2s1 4866655 CKJUOFXMXIOMAI-UHFFFAOYSA-N 297.339 3.258 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccco1 4943297 SSLQUDWOKIWTSL-SNVBAGLBSA-N 279.723 3.017 0 50 CGAA C[C@@H]1CCc2sc(C(=O)N[C@H](C)[C@@H]3CCCO3)cc2C1 6727561 HXSXBZNWZFTCMS-WZRBSPASSA-N 293.432 3.170 0 50 CGAA COc1ccccc1CC(=O)n1nc(C)c(Cl)c1C 6730818 RCQISRSTRHPBTN-UHFFFAOYSA-N 278.739 3.045 0 50 CGAA O=C(CCc1ccc(Cl)nc1)N(CC1CC1)C1CCC1 328591333 FBSIQPUMPDQOOC-UHFFFAOYSA-N 292.810 3.459 0 50 CGAA Cc1cccnc1C1(CN[C@H](C)c2cccc(CO)c2)CC1 368256471 ADLHAZQVJDHCKU-OAHLLOKOSA-N 296.414 3.265 0 50 CGAA OCc1ccc(CN[C@@H]2CC[C@H](c3cccc(F)c3)C2)o1 239367135 AHRCGOTZFYQPFD-DZGCQCFKSA-N 289.350 3.337 0 50 CGAA CCN(CC[C@@H](C)c1ccc(C)o1)CCn1cccn1 216316378 HSNMFEGLOPJITA-CQSZACIVSA-N 275.396 3.300 0 50 CGAA C[C@@H](CNCc1ccccc1)N1CCc2ccccc2C1 237380731 NHQAKGZSQPQMHV-INIZCTEOSA-N 280.415 3.223 0 50 CGAA COc1ccccc1CNC(=O)c1ccc2c(ccn2C)c1 36359042 FLPVUEUQGGRQBJ-UHFFFAOYSA-N 294.354 3.117 0 50 CGAA Cc1csc(C(=O)N2CC[C@@]3(CCCOC3)C2)c1Cl 375384360 MSRNFZWMBGPMAZ-AWEZNQCLSA-N 299.823 3.353 0 50 CGAA O=C(O)c1ccc(-c2cc(F)cc(F)c2)c(F)c1 43578250 YVTQKWMENNEUHO-UHFFFAOYSA-N 252.191 3.469 0 50 CGAA in-vitro Cc1cc(N2CCC[C@H](CCc3ccccc3)C2)nc(N)n1 72481238 QPLOYUPTZGQIAA-MRXNPFEDSA-N 296.418 3.216 0 50 CGAA CC(C)C[C@H]1OCCC[C@@H]1NCc1ccc(C(=O)O)cc1 263567745 GSFSDZGRDQOVRV-JKSUJKDBSA-N 291.391 3.068 0 50 CGAA CC1(C)CN(Cc2nccs2)Cc2ccccc2O1 288793929 KGCSRJMOFQUJBE-UHFFFAOYSA-N 274.389 3.316 0 50 CGAA C[C@@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCCO1 263888267 VATZOZCSOLTBAT-MRVPVSSYSA-N 294.704 3.369 0 50 CGAA Cc1noc(-c2ccc(NC(=O)c3cccs3)cc2)n1 46018779 ZEPKVVMAVQTQQT-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA Cn1ncc2ccc(NC(=O)N3CCCCCCC3)cc21 96162590 BLAWZHKFUSNAFF-UHFFFAOYSA-N 286.379 3.371 0 50 CGAA Cc1nc(CN2CCC[C@H](c3ccccc3)C2)c[nH]1 97553371 QKWWQGQPBFUCCH-HNNXBMFYSA-N 255.365 3.098 0 50 CGAA CC[C@H](Nc1nc2c(s1)c(C)nn2C)c1ccncc1 95519663 QROGGMRMAXNTEQ-NSHDSACASA-N 287.392 3.296 0 50 CGAA CCCC[C@H](CC)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 245224426 WLLGXSLBOPFWQV-BTFPBAQTSA-N 275.392 3.010 0 50 CGAA in-vitro CCOc1ccnc(NCC2(COc3ccccc3)CC2)n1 534671743 HXCDQZSQNIQWEY-UHFFFAOYSA-N 299.374 3.146 0 50 CGAA CCC[C@H](NC(=O)c1ccc(CC)s1)c1nccn1C 534673116 KHJCVSVSNMHNBA-LBPRGKRZSA-N 291.420 3.315 0 50 CGAA CSCCC(=O)N1CCc2ccc(F)cc2[C@@H]1C 299784261 WQTKFIPQXZAXDK-JTQLQIEISA-N 267.369 3.025 0 50 CGAA C=CC(=O)N1CCc2oc(-c3ccccc3)cc2C1 820436959 VPSDAMAFBLBUHB-UHFFFAOYSA-N 253.301 3.017 0 50 CGAA CN(C)C[C@@H](Cc1ccccc1)C(=O)c1ccccc1 96027102 GWKUOJPCBVXLJQ-QGZVFWFLSA-N 267.372 3.290 0 50 CGAA Fc1ccccc1-n1cc(CN2C[C@H]3CC=CC[C@H]3C2)cn1 826629862 HBPOLEGPFSXKET-IYBDPMFKSA-N 297.377 3.409 0 50 CGAA Cc1ncsc1CN[C@@H](C)c1cccc2c1OCO2 585134945 PYIHIHDTMYXQRA-VIFPVBQESA-N 276.361 3.031 0 50 CGAA Cc1nc(C2CCC2)n(C2Cc3ccccc3C2)n1 670449837 BAJVBUZMDIMFJG-UHFFFAOYSA-N 253.349 3.194 0 50 CGAA Cc1cccc2nc(CN(C)CC[C@@H]3CC3(F)F)[nH]c12 670440212 FRLLJVWSUYMXBD-LLVKDONJSA-N 279.334 3.348 0 50 CGAA O=C(c1cc(Br)cs1)C(F)(F)F 66323227 FRLDQRVGRGTWAL-UHFFFAOYSA-N 259.046 3.256 0 50 CGAA in-vitro CSc1ncc(CNCc2ccc(Cl)s2)n1C 952963745 IKGGUSQXAJMIMI-UHFFFAOYSA-N 287.841 3.147 0 50 CGAA Oc1nc(/C(Cl)=C\c2cccnc2)nc2ccccc12 206138190 VASPYGZLAQQFCM-XYOKQWHBSA-N 283.718 3.467 0 50 CGAA CC(C)c1nccn1Cc1nc(-c2ccccc2F)no1 186779955 MHMFKKGBYBAHFR-UHFFFAOYSA-N 286.310 3.244 0 50 CGAA O=C(O)[C@H](c1cccnc1)N1CCC[C@@H](C2CCC2)CC1 634697431 JMWGTTJUBJDXKI-ZBFHGGJFSA-N 288.391 3.110 0 50 CGAA Cc1nnsc1CN1CCC(CC(F)(F)F)CC1 563217285 NRIMJFCXCCPMMP-UHFFFAOYSA-N 279.331 3.011 0 50 CGAA COc1ccc(CN[C@@H](C)c2ccc(F)c(O)c2)cc1 1615571682 LSQPPVXUYUKDCS-NSHDSACASA-N 275.323 3.391 0 50 CGAA Cc1ccccc1[C@@H]1CCN(Cc2cscn2)C1 263779780 YNKUVONQRLJOFN-CYBMUJFWSA-N 258.390 3.441 0 50 CGAA C[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1 12383636 CPDPSGUFSWNHNG-LXKVQUBZSA-N 255.317 3.040 0 50 CGAA Cc1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1 15539867 YVHHEDJWODIWMC-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA Cc1cccc(OCCOCCN2CCCCC2)c1C 16667054 NIGNQCKWGHMJJC-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA O=C(O)c1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1 238001705 NLFHFCRYOLJNNQ-INIZCTEOSA-N 295.338 3.015 0 50 CGAA CCCCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 2052936 WVHKOVBTNIWVIG-UHFFFAOYSA-N 289.253 3.144 0 50 CGAA CC1=C(C)C[C@@](C)(c2nc(Cc3noc(C)n3)no2)CC1 901913766 QCXVHXGLBBJFSK-HNNXBMFYSA-N 288.351 3.130 0 50 CGAA Cc1cc(C)c2nc(N3CCC(C)(N)CC3)sc2c1 905632183 BQMKWZWJNCXVFF-UHFFFAOYSA-N 275.421 3.231 0 50 CGAA COc1ccccc1CN1CCN(Cc2ccccc2)CC1 19360148 NEVFMUKEKSAROE-UHFFFAOYSA-N 296.414 3.013 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2C=CCC2)c2cccnc12 2325771067 FYAVZQRTUXCEQF-GFCCVEGCSA-N 252.317 3.448 0 50 CGAA C[C@H]1CCCN(C(=O)c2ccc(Br)cc2)C1 29218 MMTVHKFZDQIJGM-JTQLQIEISA-N 282.181 3.321 0 50 CGAA CCOC(=O)c1[nH]c(C)c(C(=O)CC(C)(C)C)c1C 51435 LEYGXCQRIIPZDF-UHFFFAOYSA-N 265.353 3.427 0 50 CGAA CC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1 133047 BUADUFPPQAQUIM-UHFFFAOYSA-N 283.327 3.297 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1ccccc1C 271685 CQMBAUYDOUDBMW-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CCCn1cnc2cc(NC(=O)c3ccco3)ccc21 350233 VMMCAOBBJIDQQO-UHFFFAOYSA-N 269.304 3.292 0 50 CGAA Cc1cccc(OCC(=O)N[C@H]2CCCC[C@H]2C)c1 447191 KEQHWIGMNIQQKA-HIFRSBDPSA-N 261.365 3.069 0 50 CGAA OC[C@H]1CCCN(C2CCC(c3ccccc3)CC2)C1 757670 ZDGRGXAZRSYYIJ-ZLPCBKJTSA-N 273.420 3.417 0 50 CGAA Cc1ccc(N)cc1NC(=O)c1ccccc1Cl 873951 WBEYRMYSVPHKHK-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA CSc1nnc(-c2cccnc2)n1-c1ccccc1 2379889 YRYHWMYTSYZGSB-UHFFFAOYSA-N 268.345 3.051 0 50 CGAA CC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 2386004 ZTILAOCGFRDHBH-UHFFFAOYSA-N 292.356 3.012 0 50 CGAA Cc1cccc(Cl)c1OCCOCCNC(C)(C)C 2980650 UKGIIIPURUCYFB-UHFFFAOYSA-N 285.815 3.432 0 50 CGAA CC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1 6726672 XTAOGXPQLJITIM-AWEZNQCLSA-N 283.327 3.296 0 50 CGAA CC1(C)CNC(=O)c2nc(-c3ccc(Cl)cc3)[nH]c2C1 65430189 OQHDQNHUCKAMNK-UHFFFAOYSA-N 289.766 3.042 0 50 CGAA Cc1nnsc1CN(C)CC[C@@H](C)c1ccccc1 65499349 WIQQAQLYGBLHEB-GFCCVEGCSA-N 275.421 3.472 0 50 CGAA c1ccc(COc2ccc(-c3ncc[nH]3)cc2)nc1 67846694 KDPVYNJHTKSGKC-UHFFFAOYSA-N 251.289 3.051 0 50 CGAA C[C@@H](CN1CCC[C@@H](c2ccccc2)C1)n1ccnc1 20869529 ISLITEYWWXXSMI-DOTOQJQBSA-N 269.392 3.324 0 50 CGAA C[C@H](NC(=O)Cc1c(F)cccc1Cl)c1cccnc1 143739192 AKBOKKDWXINANS-JTQLQIEISA-N 292.741 3.294 0 50 CGAA C[C@H]1CCCCN1C(=O)c1cc(-c2ccccc2)on1 815027 NSLWTPGSAPJACL-LBPRGKRZSA-N 270.332 3.356 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)NC1CCCCCCC1 2819373 WWGAHHKLEGAQCW-KBPBESRZSA-N 281.396 3.107 0 50 CGAA Cc1noc(C)c1C(=O)N1CC[C@H](c2ccc(F)cc2)C1 77387562 KFUZPYZJVFOURJ-ZDUSSCGKSA-N 288.322 3.060 0 50 CGAA O=C(Nc1ccccc1)N1CCOc2ccc(F)cc2C1 336084265 MGZDBUWKVVZOPS-UHFFFAOYSA-N 286.306 3.252 0 50 CGAA CC(C)=CCN(C)Cc1cc(-c2ccncc2)no1 72154825 JTOQPTXZPAIECX-UHFFFAOYSA-N 257.337 3.135 0 50 CGAA c1cc2c(cc1-c1cnn([C@H]3CCCCO3)c1)OCCO2 426545349 PQZHNESTIZJTFN-MRXNPFEDSA-N 286.331 3.020 0 50 CGAA CN=c1[nH]c(C)c(-c2cccc(OC(C)C)c2)s1 426486484 VGNBFMOFHUXEPQ-UHFFFAOYSA-N 262.378 3.369 0 50 CGAA CN(Cc1cc(C2CC2)on1)C[C@H]1CCOC(C)(C)C1 97813728 IVMKQBCRNKTIJQ-LBPRGKRZSA-N 278.396 3.189 0 50 CGAA Cc1ccc(SCCN(C)C(=O)c2ncoc2C)cc1 97757938 YFPNTQAKKMYHMJ-UHFFFAOYSA-N 290.388 3.156 0 50 CGAA Cc1c(-c2nc([C@@H]3CCOC3)no2)[nH]c2ccccc12 96148423 DAAWHVCZISYFNS-SNVBAGLBSA-N 269.304 3.030 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1ccc(C)nc1)C2 95516702 UVBUFGWLDKZCNF-AWEZNQCLSA-N 269.344 3.192 0 50 CGAA Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1 545215776 KTTFDHLIVPVQIE-UHFFFAOYSA-N 274.751 3.249 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1sccc1Cl 584891636 QCBTZHRLKJJAEF-ZCFIWIBFSA-N 283.784 3.232 0 50 CGAA CC[C@@H](c1cccnc1)N(C)C(=O)c1ccncc1Cl 952973773 RWUVOEDZYZAHJN-AWEZNQCLSA-N 289.766 3.353 0 50 CGAA CSCCCN1C[C@@H](C)O[C@H](c2ccsc2)C1 246293616 BQAJELFDHOGPTE-YPMHNXCESA-N 271.451 3.263 0 50 CGAA Cc1n[nH]c(C)c1CC(=O)N1CCCC[C@@H]1c1ccccc1 276290070 VMNSMHJZKLWYKL-QGZVFWFLSA-N 297.402 3.323 0 50 CGAA CC(C)CO[C@H]1C[C@H](OC(=O)c2cccn2C)C1(C)C 170634841 LAVMLTXXVSXTBS-KBPBESRZSA-N 279.380 3.022 0 50 CGAA COCCc1ccccc1NC(=O)c1sccc1OC 188216779 ZMOQVPBPFABYIX-UHFFFAOYSA-N 291.372 3.198 0 50 CGAA CSC[C@@H](C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1 190385875 LDGOMXYGGJNRSV-VWYCJHECSA-N 284.425 3.455 0 50 CGAA CO[C@H](CNC(=O)c1cccc2c1CCC2)c1ccccc1 194372652 VHLJMFIZULJJNW-GOSISDBHSA-N 295.382 3.293 0 50 CGAA Cc1ccc(CN2CC[C@@H](Oc3ccccc3)C2)nc1 662063420 GJGBCUYYPPFIOQ-QGZVFWFLSA-N 268.360 3.043 0 50 CGAA Cc1ccc(F)cc1CNc1cnn(CC(F)F)c1 584908433 FYXURFIFJUDIKI-UHFFFAOYSA-N 269.270 3.208 0 50 CGAA Cc1nsc(N2CCC[C@H](c3ccncc3)CC2)n1 1616038999 RFYKITNBCMGYEE-LBPRGKRZSA-N 274.393 3.016 0 50 CGAA CCNC(=O)c1ccc(-c2cc(C)c(O)cc2F)cc1 1772703955 HAAOEBDUVHWFIH-UHFFFAOYSA-N 273.307 3.256 0 50 CGAA CSc1cccc(NC(=O)c2ccccc2O)c1 5527678 HOUFMWAJKXPLMW-UHFFFAOYSA-N 259.330 3.366 0 50 CGAA c1ccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 16623538 RFMADOSBDOVUJC-UHFFFAOYSA-N 280.283 3.175 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)c2nccc3occc23)on1 822164336 XHMGFSIDNIETKL-LBPRGKRZSA-N 297.314 3.102 0 50 CGAA C=CC(=O)N[C@@H](C)[C@@H](C)c1ccccc1C(F)(F)F 1262555787 IORGDWURZKVTKV-ZJUUUORDSA-N 271.282 3.500 0 50 CGAA Clc1ccc(C2(N[C@@H]3CCSC3)CC2)cc1 309532112 WENFBCAUABYSQN-GFCCVEGCSA-N 253.798 3.424 0 50 CGAA Cc1cncc(CC(=O)N(C)[C@H]2C[C@H](c3ccccc3)C2)c1 2325782574 JDAWQOZUEIYTDW-IYARVYRRSA-N 294.398 3.337 0 50 CGAA Cc1cc(Nc2cccc(C3(C)CC3)c2)n2ncnc2n1 2325852863 WOYUILKJBJRSAW-UHFFFAOYSA-N 279.347 3.228 0 50 CGAA NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1 143031 LIZZUWQXHJXGPL-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA Cc1occc1C(=O)NCCc1cccc(Cl)c1 441616 VFVGNSWEEQRLRP-UHFFFAOYSA-N 263.724 3.214 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1OC 472091 LRVKBZWCHUNJAJ-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA CCSc1ccccc1C(=O)Nc1cc(C)on1 609710 KXEFVOAHPJJCAO-UHFFFAOYSA-N 262.334 3.347 0 50 CGAA Cc1ccc(N)cc1NC(=O)c1ccc(Cl)cc1 873950 VBKJFSMEDCXZQO-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA O=C(N1[C@H](c2ccc[nH]2)CC[C@H]1c1ccc[nH]1)C(F)(F)F 2519581 ARCCDGSEIZVBJE-RYUDHWBXSA-N 297.280 3.310 0 50 CGAA CCCN(CCC(=O)Nc1ccc(F)cc1)CC1CC1 2784960 YRGRUSHRRKAXGY-UHFFFAOYSA-N 278.371 3.276 0 50 CGAA CC[C@H](C)c1ccc(OCC(=O)NCc2cccnc2)cc1 2989190 LYJBRWQKETUXOH-AWEZNQCLSA-N 298.386 3.290 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2ccccc2C)c1 6699441 CQRBDBOIAUOCSF-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2cccc(C)c2)cc1 6700045 ZVZJMWVBAFBFLW-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA CCCC[C@@H](C)C(=O)N1CCC(C2CCOCC2)CC1 225699026 UQAPQJUCTJGBII-CQSZACIVSA-N 281.440 3.478 0 50 CGAA Cc1cc(C)nc(N(C)Cc2c(C)nn(C(C)C)c2C)n1 65373506 VCVVQGRCMFCAIB-UHFFFAOYSA-N 287.411 3.124 0 50 CGAA CC(C)=C[C@@H]1[C@@H](C(=O)NCc2nc(C)c(C)o2)C1(C)C 119508203 IGMSJDFBCVOYTK-OCCSQVGLSA-N 276.380 3.146 0 50 CGAA C[C@H](NC(=O)N[C@@H]1CCC[C@@H]2OCC[C@H]21)c1cccs1 230161630 FIZLPPKSLIVFSZ-RVMXOQNASA-N 294.420 3.066 0 50 CGAA C[C@H](C(=O)N1CCCC[C@@H]1c1noc(C2CC2)n1)C1CC1 363363323 WFCMHKRVDJYQCT-GXFFZTMASA-N 289.379 3.047 0 50 CGAA CCOc1ccc(C(=O)N2CCC[C@H](C)C2)cc1C 72437302 VCWYWFGGRRZVOF-LBPRGKRZSA-N 261.365 3.266 0 50 CGAA Cn1c(C2CC2)nc2ccc(Br)cc21 211921922 AXAWMBFGRSTGCC-UHFFFAOYSA-N 251.127 3.213 0 50 CGAA Nc1cc(Cl)c(F)c(Cl)c1Br 36532701 DNENFPKVWBEPBD-UHFFFAOYSA-N 258.905 3.477 0 50 CGAA CCc1nc(C)c(NC(=O)NCC2(C3CC3)CC2)s1 333526149 XEPKNRWMKUZKTP-UHFFFAOYSA-N 279.409 3.326 0 50 CGAA Cc1ccccc1CN(C(=O)[C@H]1CCOC1)C1CCCC1 215031552 FVBNKYHCKPJRDN-INIZCTEOSA-N 287.403 3.303 0 50 CGAA COc1c(F)cc(NC(=O)c2conc2C2CC2)cc1F 241634584 PNQNSFGOULVKIY-UHFFFAOYSA-N 294.257 3.091 0 50 CGAA O=C1CCCc2cc(OCc3nc(C4CC4)no3)ccc21 44745917 LQBFNRGNDAHLNL-UHFFFAOYSA-N 284.315 3.045 0 50 CGAA C[C@H](C(=O)O)C(=O)N1CCCC[C@@H]1c1cccc(Cl)c1 263545507 GOPKLKMSQLMGIB-GXFFZTMASA-N 295.766 3.114 0 50 CGAA Cc1noc(C)c1C(=O)N[C@@H]1CCC(C)(C)C[C@H]1C 177636408 GADXUHKRXSEKQV-BXKDBHETSA-N 264.369 3.236 0 50 CGAA CCSCCNC(=O)c1ccc([C@H]2CCCO2)s1 91434254 BVENUTNXVCLLIG-SNVBAGLBSA-N 285.434 3.083 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1C 239259405 ZERBUFFEDWKHCW-KLHDSHLOSA-N 293.366 3.005 0 50 CGAA O=C(Nc1ccccc1)c1occc1Br 336521718 AISNPKWOKJXYAR-UHFFFAOYSA-N 266.094 3.294 0 50 CGAA Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2ccco2)s1 96162424 ARAPJBFSKNMFAB-LLVKDONJSA-N 276.361 3.330 0 50 CGAA CC(C)c1cc(NCCCC[C@H]2CCCO2)ncn1 95386459 WEHXGCNCOVDOAA-ZDUSSCGKSA-N 263.385 3.361 0 50 CGAA Nc1ccc(-c2nc3c(c(C(F)(F)F)n2)CCCC3)cn1 97499408 HZBLVENFMOPODC-UHFFFAOYSA-N 294.280 3.018 0 50 CGAA O=C(c1c(F)ccc(Br)c1F)C(F)(F)F 40571892 DDKYGKMDZQUBRJ-UHFFFAOYSA-N 288.997 3.472 0 50 CGAA CO[C@@H]1CCCC[C@H]1N[C@@H]1CCCc2nc(C)sc21 361748584 BMQBMZYPFSAMMS-MRVWCRGKSA-N 280.437 3.376 0 50 CGAA CSc1cccc(CNC(=O)c2csc(C)n2)c1 824941212 QRBNYKXESBTQHU-UHFFFAOYSA-N 278.402 3.103 0 50 CGAA CC[C@H](c1cc(C)ccn1)n1cnc2cccc(C)c2c1=O 584894074 MPOOJKRCXWEPTM-MRXNPFEDSA-N 293.370 3.408 0 50 CGAA Clc1ccc(-c2n[nH]c(C3CCOCC3)n2)cc1 670453840 ISYASALZWWUPHW-UHFFFAOYSA-N 263.728 3.019 0 50 CGAA COc1cccc(N2CCN(CCC(C)(C)C)CC2)c1 242167694 WYRLLVQGCVPPOU-UHFFFAOYSA-N 276.424 3.253 0 50 CGAA Cc1cccc([C@H](NC(=O)c2cnn(C(C)C)c2)C2CC2)n1 670459516 FVGNKYAWCQGGNT-MRXNPFEDSA-N 298.390 3.049 0 50 CGAA CC[C@H]1CN(Cc2ccc(Cl)o2)CCN1C(C)C 952868234 GPFWZANYODOAIQ-LBPRGKRZSA-N 270.804 3.238 0 50 CGAA CCC[C@H]1CCCCN1CCn1cnc2ccccc2c1=O 185859365 LJRBODPSIZECND-HNNXBMFYSA-N 299.418 3.051 0 50 CGAA Cc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1C 170090705 MUJMNDYPBLXXLK-QGZVFWFLSA-N 283.371 3.089 0 50 CGAA S=C(NCCc1ccc(Cl)cc1)NC1CCCC1 467294 CFVBMPLWDGWVOY-UHFFFAOYSA-N 282.840 3.289 0 50 CGAA C[C@@H](c1ccc(C(=O)O)o1)N1Cc2cc(F)c(F)cc2C1 659796146 OPFCOXWLCUZOOH-QMMMGPOBSA-N 293.269 3.333 0 50 CGAA Cc1cc(C)c2cc(C(=O)OC[C@H]3CCO[C@@H]3C)[nH]c2c1 793436948 ZQEBBBJRISKEPD-CHWSQXEVSA-N 287.359 3.367 0 50 CGAA COc1ccc(Cl)cc1[C@H](C)NCc1cc(C)on1 1615541449 XAZQFZIOXDPXOY-JTQLQIEISA-N 280.755 3.496 0 50 CGAA CCO[C@H](C)c1nccn1Cc1cc2ccccc2oc1=O 1643798160 ONKWNZPKDGTWOO-GFCCVEGCSA-N 298.342 3.135 0 50 CGAA O=C(O)/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1Cl 92146 DSSMWFQGSGULFH-OWOJBTEDSA-N 294.521 3.226 0 50 CGAA CCCC[C@@H]1CN(c2noc(CC)n2)C[C@H](C(C)C)O1 1704347770 PCXFPEDLBNQPRO-CHWSQXEVSA-N 281.400 3.052 0 50 CGAA COc1ccc(Oc2cccc(CN3CCCC3)c2)cn1 1800411210 IHGTWGJHQDWTHW-UHFFFAOYSA-N 284.359 3.478 0 50 CGAA CCSCc1ccnc(NC(=O)c2occc2C)c1 153675298 HGWCUKKBIUCXLU-UHFFFAOYSA-N 276.361 3.488 0 50 CGAA CCc1cc(O)ccc1-c1ccccc1C(=O)N(C)C 1772814914 UZVVIDHANACQEI-UHFFFAOYSA-N 269.344 3.323 0 50 CGAA COc1ccc2[nH]c(NCc3ccccc3)nc2c1 5908946 FCZYEMULQHPPMD-UHFFFAOYSA-N 253.305 3.184 0 50 CGAA FC(F)(F)CCOc1cccnc1C(F)(F)F 169725739 UZVIPBQBDIEDQK-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA CCc1onc(C)c1NCc1ccc(OC)c(F)c1 328593027 XKLDCKYJBKGVEZ-UHFFFAOYSA-N 264.300 3.305 0 50 CGAA CCc1ccc([C@@H]2CCCN2C(=O)[C@@H](O)c2ccccc2)o1 266892154 MOMAMRJDYUDIPJ-RDJZCZTQSA-N 299.370 3.239 0 50 CGAA Cc1cnccc1-c1ccc([C@@H]2CCCC(=O)N2)cc1 904755691 ZNNJBIVJXZPYPD-INIZCTEOSA-N 266.344 3.398 0 50 CGAA O=C(CCSc1ccccc1)OCC1CSC1 888099174 BZJOZWXUMAEUNR-UHFFFAOYSA-N 268.403 3.075 0 50 CGAA C[C@H]1CC[C@@](C)(CNC(=O)N[C@@H]2C[C@@H]2C(F)F)C1(C)C 1775984749 RKCILTBQZARTKT-ZVXAKGHKSA-N 288.382 3.402 0 50 CGAA Cc1nc(CN2CC3(CCCCC3)CC2=O)cs1 95508746 RFXSFNKVWRXDPE-UHFFFAOYSA-N 264.394 3.134 0 50 CGAA CC[C@@]1(Cc2ccccc2)NC(=O)c2ccccc2O1 83273 CXVCOIDGWFPMBV-QGZVFWFLSA-N 267.328 3.158 0 50 CGAA O=C1CCCN1c1ccc(-c2cccc3[nH]ncc23)cc1F 2325861672 XDSMIVLPQZLCNK-UHFFFAOYSA-N 295.317 3.496 0 50 CGAA Cc1ccc(CNC(=O)[C@H](C)Oc2ccccc2)cc1 30731 XVONRDSFTXGCDZ-AWEZNQCLSA-N 269.344 3.079 0 50 CGAA CC[C@H](C)Sc1nc2ccccc2n1CC(=O)O 99393 YFFIHFOMCACBDP-VIFPVBQESA-N 264.350 3.012 0 50 CGAA Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O 187582 HRQSPGSEYDLAIM-UHFFFAOYSA-N 288.306 3.223 0 50 CGAA CC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 357767 OYKOQMKODHMKGW-UHFFFAOYSA-N 298.367 3.016 0 50 CGAA O=C(O)CCSC1(SCCC(=O)O)CCCCC1 393862 DIKBCETVRUZRBJ-UHFFFAOYSA-N 292.422 3.063 0 50 CGAA N#CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 400574 NKDLTOKIYVAETD-UHFFFAOYSA-N 292.747 3.016 0 50 CGAA COc1ccc(-c2cc3ccccc3oc2=O)cc1N 556361 JMOCPCJBOVGRQK-UHFFFAOYSA-N 267.284 3.051 0 50 CGAA CCn1cc(C(=O)Nc2cc(C)cc(C)c2)c(C)n1 1000896 BQIJAAIFWIMOBJ-UHFFFAOYSA-N 257.337 3.081 0 50 CGAA OCc1cn(-c2ccc(F)cc2)nc1-c1ccc(F)cc1 2544967 VNMZKFVRJLVRFG-UHFFFAOYSA-N 286.281 3.310 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2nc(C)cs2)cc1 2763056 QJCVRLZBKWPVAB-NSHDSACASA-N 276.361 3.166 0 50 CGAA C[C@@H](c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1=O 2931701 PUKRDCGVHPWFQD-XJKSGUPXSA-N 279.339 3.370 0 50 CGAA CC[C@@H](C)c1ccccc1OCCNCCCOC 3000414 GLCZIEZHMVRAQF-CQSZACIVSA-N 265.397 3.205 0 50 CGAA COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1 6556398 PMZQAGVKVKZKQB-UHFFFAOYSA-N 298.294 3.188 0 50 CGAA biogenic CCOC(=O)c1ccccc1OC(=O)c1ccccc1 6703169 DYUMTASZJHGOHU-UHFFFAOYSA-N 270.284 3.083 0 50 CGAA O=C(Nc1ccc(Br)cc1)N1CCCC1 6728846 YUAZOBUFYPAWQD-UHFFFAOYSA-N 269.142 3.077 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2cccs2)c1C 10442230 MUOZFDPNUZKTLE-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA COc1ccc([C@H](N)[C@H]2C[C@H]2c2ccccc2)cc1 250568790 DIYHWPCDTHBWBZ-ULQDDVLXSA-N 253.345 3.499 0 50 CGAA CC(C)c1nnc2sc(-c3c[nH]c4ccccc34)nn12 9049739 JURQFOIJYRDDBP-UHFFFAOYSA-N 283.360 3.458 0 50 CGAA C[C@H]1CCCCN1[C@H](C)CC(=O)Nc1ccccc1 100806337 ZJMPXXSPWMRTMS-UONOGXRCSA-N 260.381 3.278 0 50 CGAA O=C(C1CCCC1)N(Cc1ccccc1)C[C@H]1CCCO1 56148502 AGBFEVGSWCHNOA-QGZVFWFLSA-N 287.403 3.384 0 50 CGAA Oc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1 22780085 IPSDSINLLWFLIL-UHFFFAOYSA-N 278.355 3.432 0 50 CGAA CSCC[C@@H]1CC(=O)Nc2n[nH]c(-c3ccccc3)c21 65380825 GKZYSTSXJSJDFJ-LLVKDONJSA-N 287.388 3.256 0 50 CGAA FC(F)=C(I)C(F)(F)F 64370195 XLJCQUUBIFJNCQ-UHFFFAOYSA-N 257.927 3.092 0 50 CGAA CC(=O)c1cc(CC(=O)NCC2=CCCCC2)cs1 67675733 PBHQQEVQEDJZQR-UHFFFAOYSA-N 277.389 3.110 0 50 CGAA C[C@@H](Oc1ccccc1-c1ccccc1Cl)C(N)=O 67867658 ZBQYEAVXAAPFOC-SNVBAGLBSA-N 275.735 3.260 0 50 CGAA CCN(C/C(C)=C/c1ccco1)CC1CCOCC1 65529216 SSIBMUKVQBKFEF-SDNWHVSQSA-N 263.381 3.431 0 50 CGAA CCOC(=O)c1ccc2cc(C(=O)OCC)ccc2c1 114432506 CSNCOKSAYUDNIE-UHFFFAOYSA-N 272.300 3.193 0 50 CGAA CCOC(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 112928621 RAFFPNRMOQNLAA-GHMZBOCLSA-N 269.138 3.116 0 50 CGAA CCOC(=O)/C(C)=C\c1ccc(Br)o1 308384426 GAGWQMYKBGXUJD-SREVYHEPSA-N 259.099 3.009 0 50 CGAA C[C@H](O)c1ccc(-c2cccc(CN3CCOCC3)c2)cc1 67833919 GUZFCSFKXAYADU-HNNXBMFYSA-N 297.398 3.239 0 50 CGAA O=C([C@@H]1CCOC1)N(Cc1ccsc1)c1ccccc1 156314444 VXRZOTHLYHMCFN-CQSZACIVSA-N 287.384 3.318 0 50 CGAA CNc1nccnc1-c1cnc2ccc(C)cc2c1 216201094 AXRBLCHFZVUDFS-UHFFFAOYSA-N 250.305 3.042 0 50 CGAA C[C@H](NC(=O)CCc1cn2ccccc2n1)C1=CCCCC1 97797681 CBWPHHMTWAXLJL-AWEZNQCLSA-N 297.402 3.272 0 50 CGAA CCCc1cc(C(=O)N[C@H](c2ccccc2)C2CC2)[nH]n1 91526248 OQLSHPLSRPQNIR-MRXNPFEDSA-N 283.375 3.243 0 50 CGAA CN1CCC[C@@H]1CN(CCc1ccccc1)Cc1ccco1 244817158 SVFPMYLANBGWJT-GOSISDBHSA-N 298.430 3.419 0 50 CGAA c1ccc2sc(NCCc3nc(C4CC4)no3)nc2c1 820385569 SDMLSWJNHQQGLT-UHFFFAOYSA-N 286.360 3.211 0 50 CGAA COc1ccc([C@H](NC(C)=O)c2ccc(F)cc2)cc1 49318657 AYXQCBCMUIHVBF-MRXNPFEDSA-N 273.307 3.060 0 50 CGAA in-vitro Cc1cc(F)c(NC(=O)NCCCCCO)cc1Cl 408515146 VBDNIVCIUPESFW-UHFFFAOYSA-N 288.750 3.072 0 50 CGAA CCNc1cc(C)ccc1NC(=O)C[C@@H]1CCCCO1 191394126 QSKUKVBXEGOZEJ-ZDUSSCGKSA-N 276.380 3.325 0 50 CGAA Cc1cnc(C(=O)N2CC[C@@H](c3ccccc3)C2)c(C)c1 779881114 DXMCULJNRIWMBU-MRXNPFEDSA-N 280.371 3.328 0 50 CGAA Cc1ccc(NC[C@@H](O)COc2ccccc2)cc1C 282154 XLYTWGBFTLFVIF-MRXNPFEDSA-N 271.360 3.155 0 50 CGAA COC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 225320 MCXZKFAMZKSGTM-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA Cc1cc(CN(C)Cc2cc(Cl)ccc2F)on1 215983883 AEHZXEYPRRBYAT-UHFFFAOYSA-N 268.719 3.408 0 50 CGAA CC(=O)NC(C)(C)C[C@H](C)NCc1cc(C)ccc1C 1506404288 CCHCOZNVCAACGU-AWEZNQCLSA-N 276.424 3.086 0 50 CGAA COc1ccccc1OCCOc1cccc(C)c1 2983835 ZRZXVPUMHCDPEV-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA CC[C@H](C)NC(=O)[C@@H](C)Oc1ccccc1Cl 13709567 DJBUQFJJIBQYJP-VHSXEESVSA-N 255.745 3.022 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1ccc(O)cc1 4841317 YLWKROTXDIBOLD-UHFFFAOYSA-N 277.707 3.307 0 50 CGAA CCC(CC)C(=O)N1CCN(c2ccccc2C)CC1 16602700 WRNCRVAKJZHDRQ-UHFFFAOYSA-N 274.408 3.080 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2ccc(F)cc2)c1 6741499 VWLWPYPLUOIZES-LLVKDONJSA-N 273.307 3.325 0 50 CGAA Cc1cc(-c2nccc(C(F)(F)F)n2)c(F)cc1O 1772700891 FTMDLDXSWAREMU-UHFFFAOYSA-N 272.201 3.316 0 50 CGAA CC[C@H]1C[C@@H](O)CCN1C(=O)Nc1c(C)cc(C)cc1C 1772700285 BQEDSYHQHZPOKJ-GJZGRUSLSA-N 290.407 3.379 0 50 CGAA C[C@@H](CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C 5762704 YGJYNWQCJYLWLV-HNNXBMFYSA-N 297.398 3.398 0 50 CGAA in-vitro CCCCC(=O)Nc1ccc(C(=O)Nc2ccncc2)cc1 13281433 MJZGRCPZAOGZHW-UHFFFAOYSA-N 297.358 3.463 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)c2ccoc2C)c1 13328850 YWYBJMLHIVAITB-SNVBAGLBSA-N 289.331 3.096 0 50 CGAA Cc1cc(NC(=O)c2csc(C(C)C)c2)no1 13744262 BMRPAWDXWFVBPA-UHFFFAOYSA-N 250.323 3.420 0 50 CGAA CC(=O)c1sc(=NCCc2cccc(Cl)c2)[nH]c1C 1875320031 CWUXPWCTGGGPHC-UHFFFAOYSA-N 294.807 3.384 0 50 CGAA C[C@H]1c2ccccc2N(S(=O)(=O)c2ccccc2)[C@H]1C 17328152 AVYMMPQENKSLPD-OLZOCXBDSA-N 287.384 3.388 0 50 CGAA Cc1cc2nc(CN(C)CC3CCOCC3)[nH]c2cc1C 19773759 NMEYIRUXCMDFEE-UHFFFAOYSA-N 287.407 3.038 0 50 CGAA COc1cnc(-c2noc([C@H]3C[C@@H]3CC(C)(C)C)n2)cn1 1857532299 LHRRNHNFKOEFEK-ZJUUUORDSA-N 288.351 3.075 0 50 CGAA CCc1nc(-c2cnc(C)cc2C)n(CC(F)(F)F)n1 1857683353 ZZUQXGVEVXQWCP-UHFFFAOYSA-N 284.285 3.082 0 50 CGAA CCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 424934 PLVWRJNAVRGYCJ-UHFFFAOYSA-N 298.367 3.447 0 50 CGAA in-vitro CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=O 2576661 NFILHPVBZNKVNP-UHFFFAOYSA-N 286.114 3.464 0 50 CGAA in-vitro CCn1nc(C2CC2)cc1C(=O)Nc1nc(C(C)C)co1 906082422 WQDGLVAZLLCIFG-UHFFFAOYSA-N 288.351 3.144 0 50 CGAA C[C@H](N)Cc1ccc(-c2cccc3c2OCC3)cc1 235473942 IEGPOAHFFLHRDV-LBPRGKRZSA-N 253.345 3.178 0 50 CGAA COC[C@H]1CCCN(Cc2cccc(OC)c2C)CC1 930676535 MVTUZCXTKWFTAS-HNNXBMFYSA-N 277.408 3.252 0 50 CGAA Clc1ccc(CCNCc2ccc3c(c2)OCO3)cc1 19720907 BHGXVBJGCVZWIY-UHFFFAOYSA-N 289.762 3.401 0 50 CGAA Cc1ccc(C2(NCc3ccn4ncnc4c3)CCC2)cc1 1875275039 RKINXSZLACJGMY-UHFFFAOYSA-N 292.386 3.207 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1ccc(Cl)cc1F 1875379632 SKCCCTNNCRPCSE-BDJLRTHQSA-N 257.736 3.198 0 50 CGAA Cc1cc(C)c2c(C)nn([C@H]3CCOC(C)(C)C3)c2n1 119063 SMMWUKIJPMYOMY-ZDUSSCGKSA-N 273.380 3.487 0 50 CGAA COc1cccc(/C=C2\OC(=O)c3ccccc32)c1 38869751 XJNLGILMYISDGH-GDNBJRDFSA-N 252.269 3.364 0 50 CGAA O=C(C1=CCCS1)N1Cc2ccccc2C2CC1C2 2325786703 UUEJQIBFIOMPDQ-UHFFFAOYSA-N 271.385 3.296 0 50 CGAA O=C(NC[C@@H]1CC12CCC2)c1cc(-c2ccccc2F)[nH]n1 2325823583 YAHLTCLXULJBNH-NSHDSACASA-N 299.349 3.136 0 50 CGAA Cc1ccc(N2C(=S)NC(=O)C[C@@H]2c2ccccc2)cc1 209284 UFAKIGMQNZODLR-OAHLLOKOSA-N 296.395 3.348 0 50 CGAA NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1 286092 MIHAZYWIRKMHBR-UHFFFAOYSA-N 290.322 3.191 0 50 CGAA CO/C=C(/C(=O)OC)c1ccccc1OCc1ccccc1 366693 IZBMTHOGHLZLSY-DTQAZKPQSA-N 298.338 3.426 0 50 CGAA C[C@H]1CCCN(C(=O)Nc2cc(F)ccc2F)C1 401969 JIJITNCIFJJKLK-VIFPVBQESA-N 254.280 3.229 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@@H]1COc2ccccc2O1 443989 OGOVRHKMTJJFHL-HNNXBMFYSA-N 283.327 3.082 0 50 CGAA COc1ccc(NC(=O)N2CCc3ccccc32)cc1 471503 NXEXJDFVTZWVIM-UHFFFAOYSA-N 268.316 3.290 0 50 CGAA CCc1cc2c(=O)n(-c3cccc(OC)c3)cnc2s1 572749 HKPSOKUOEAACRW-UHFFFAOYSA-N 286.356 3.018 0 50 CGAA COc1ccccc1NC(=O)Nc1ccccc1F 1640121 IYIFWILQTDNALT-UHFFFAOYSA-N 260.268 3.478 0 50 CGAA CC[C@H](Oc1ccccc1C)C(=O)NCc1ccccc1 4851289 AFSNJGLEMGKQJL-INIZCTEOSA-N 283.371 3.469 0 50 CGAA O=S(=O)(c1ccccc1)c1cnc2ccccc2c1 6080151 AXBCWJNBYCCPGP-UHFFFAOYSA-N 269.325 3.068 0 50 CGAA CCCCn1ncc(C)c1NC(=O)c1n[nH]c2ccccc12 55413860 CYRAJXQNPAIEDC-UHFFFAOYSA-N 297.362 3.120 0 50 CGAA Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2 100145546 MMFKBSDLBIZJLI-UHFFFAOYSA-N 278.421 3.272 0 50 CGAA COC(=O)c1ccc(Oc2cc(C)nc(Cl)n2)cc1 2026172 JWSYWNGOJYTFHG-UHFFFAOYSA-N 278.695 3.017 0 50 CGAA CN1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 71375719 HLZWJDHGAIUOEQ-VIFPVBQESA-N 287.190 3.274 0 50 CGAA CCNC(C)(C)C(=O)c1cn(CC)c2ccccc12 34222356 PMFMVRPWSRPQDH-UHFFFAOYSA-N 258.365 3.232 0 50 CGAA CC(C)c1nnc(N2CCC[C@H]2c2cccnc2)s1 370748976 IMVXCSSWUAHYRT-LBPRGKRZSA-N 274.393 3.398 0 50 CGAA O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)[C@@H]1[C@H]2CCC[C@H]21 242242337 XTZGKHXKULKLDI-RFQIPJPRSA-N 297.320 3.322 0 50 CGAA Cc1c(Cc2nc(-c3ccc(C(C)C)cc3)no2)cnn1C 291817995 DGWAMQUVZZYCAQ-UHFFFAOYSA-N 296.374 3.493 0 50 CGAA Cc1cccnc1[C@H](C)Nc1nccc(-c2ccncc2)n1 97425346 ZFAMPNQPQZRYRP-ZDUSSCGKSA-N 291.358 3.415 0 50 CGAA Cc1nc(C)c(CC(=O)N[C@@H](C)C2=CCCCC2)s1 97784828 FTFOUVXTJNSOQG-JTQLQIEISA-N 278.421 3.308 0 50 CGAA Cc1cc(CN(C)c2ncnc3sc(C)c(C)c23)on1 95385289 AKJUJBGSKWLLSD-UHFFFAOYSA-N 288.376 3.241 0 50 CGAA Cc1cc([C@H]2CCCCN2CCc2ccccn2)no1 244899479 ZKMSTUGBJJBARY-MRXNPFEDSA-N 271.364 3.148 0 50 CGAA CCc1nccn1CCN1CCC[C@@H]1c1ccccc1OC 252510271 ZFWAUHYETWVQGK-MRXNPFEDSA-N 299.418 3.291 0 50 CGAA CC(C)[C@@H]1CCc2ccccc2[C@@H]1NCc1ncc[nH]1 185082426 AXWWYMRDKMIHOK-WMLDXEAASA-N 269.392 3.459 0 50 CGAA CC(C)[C@@H]1C=CCN1C(=O)Nc1ccc2c(c1)ncn2C 299768804 ZHOYDTNSMPADGL-AWEZNQCLSA-N 284.363 3.002 0 50 CGAA CSC(C)(C)C[C@H](C)NCc1ccnc(C)c1 824870966 BQXLZQWPFSXNQS-LBPRGKRZSA-N 252.427 3.400 0 50 CGAA CC(C)c1nc(-c2cc3cc(F)ccc3n2C)n[nH]1 826608053 PPFPKUJXFSQBMB-UHFFFAOYSA-N 258.300 3.226 0 50 CGAA CC(C)[C@@H](c1ccccn1)n1cnc2cc(F)ccc2c1=O 584903633 KTDBQNGCIQVIHM-INIZCTEOSA-N 297.333 3.176 0 50 CGAA Cc1nc(CN[C@@H](C)Cc2cccc(F)c2)cs1 65395314 XREIZRAAMOTGJL-JTQLQIEISA-N 264.369 3.311 0 50 CGAA COC1(c2noc(-c3ccc(F)c(F)c3)n2)CCC1 274005596 MPCNONAYOHTBNR-UHFFFAOYSA-N 266.247 3.040 0 50 CGAA O=C(O)c1cnc(/C=C/c2ccnn2CC2CCC2)s1 630951601 MNZLJYPKTACQOK-SNAWJCMRSA-N 289.360 3.008 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CC1(O)CCCCC1)C2 170626697 HQPLHQJIOHUSTH-VBQJREDUSA-N 293.451 3.403 0 50 CGAA CCc1cc(N[C@H]2CCCCC2(C)C)n2ncnc2n1 301612935 GOCBDXGCQZQBDC-LBPRGKRZSA-N 273.384 3.067 0 50 CGAA C/C(=C/c1cn2cc(Cl)ccc2n1)c1cnccn1 187648155 BACYAXSJSWLYHR-POHAHGRESA-N 270.723 3.338 0 50 CGAA Fc1ccc(NCC[C@H]2CCCO2)c(OC(F)F)c1 189658589 HJTWKSCICXGQFX-SNVBAGLBSA-N 275.270 3.408 0 50 CGAA Cc1nc([C@H]2CCCN2CCC(=O)OC(C)(C)C)cs1 189778559 HCCQZPUFONKQNV-CYBMUJFWSA-N 296.436 3.320 0 50 CGAA COC[C@H](NC(=O)c1ccoc1)c1ccc(Cl)cc1 193508816 NTYMKBRTXZZGSC-ZDUSSCGKSA-N 279.723 3.051 0 50 CGAA CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cc1 555919 JMNGUDKSZHDQJI-UHFFFAOYSA-N 287.340 3.494 0 50 CGAA CCn1c(S)nnc1COc1cc(C)ccc1Cl 6605320 NMRNOENSJMCHFR-UHFFFAOYSA-N 283.784 3.128 0 50 CGAA in-vitro CCOc1c(F)cccc1C(=O)N1[C@@H](C)CC[C@@H]1C 162575540 WWMFMTSIECXUNG-QWRGUYRKSA-N 265.328 3.237 0 50 CGAA O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1F 4248176 YCUNPRTWKUJTBS-MDZDMXLPSA-N 266.275 3.233 0 50 CGAA CCSCc1nnc2sc(-c3ccccc3F)nn12 1772491418 OIMCAWBOCXGPFN-UHFFFAOYSA-N 294.380 3.245 0 50 CGAA S=C(NCc1ccco1)Nc1cc(-c2ccccc2)[nH]n1 13110312 AWSYWWWOJKUKAR-UHFFFAOYSA-N 298.371 3.156 0 50 CGAA Cc1ccccc1[Si](C)(c1ccccc1)c1ccccc1 169817703 FNKIADCNLSNLOM-UHFFFAOYSA-N 288.466 3.095 0 50 CGAA OCc1cn(-c2ccccc2)nc1-c1ccccc1 176715 RTJRIXAAKFEPLD-UHFFFAOYSA-N 250.301 3.032 0 50 CGAA in-vitro CC[C@](C)(NC(=O)Nc1c(C)noc1C)c1nccs1 265973476 UXLORERIAIQYRT-ZDUSSCGKSA-N 294.380 3.195 0 50 CGAA Cc1csc(CNc2ccccc2N=S(C)(C)=O)n1 902097753 YUBSIFFPEFXQAC-UHFFFAOYSA-N 295.433 3.423 0 50 CGAA O=Cc1cc(-c2c(F)ccc3c2OCO3)cs1 1875387971 ICXVGVOIFOYAOR-UHFFFAOYSA-N 250.250 3.095 0 50 CGAA O=S(=O)(Cc1ccccc1Cl)NC1CCCCC1 1421001 ARYASXGJPQGCDT-UHFFFAOYSA-N 287.812 3.092 0 50 CGAA Cc1cc(C)cc(OC[C@@H](O)CSc2ccccn2)c1 11692545 YSFYPOLNLPFSHA-CQSZACIVSA-N 289.400 3.230 0 50 CGAA COc1ccc(OC)c(CN2CCc3ccccc3C2)c1 239896 HHMSFQBLYOTRTC-UHFFFAOYSA-N 283.371 3.262 0 50 CGAA CCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 363684 HPMIXQQKUZXEBV-ZDUSSCGKSA-N 285.343 3.491 0 50 CGAA COc1ccc(NC(=O)NCc2ccc(C)cc2)cc1 401739 FUFBEUJKESIJOJ-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA COc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1 432301 AQWKSKGUYZPGJL-UHFFFAOYSA-N 270.332 3.014 0 50 CGAA Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)C[C@@H](C)C3 2239090 NJDXBOBMBPVBEO-NSHDSACASA-N 291.354 3.470 0 50 CGAA c1ccc(-c2nc(N3CCOCC3)nc3ccccc23)cc1 2811556 RFGWGWFGWXXANA-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)NCc2ccccc2)cc1 2886482 NLDMKMTXGIUPIH-AWEZNQCLSA-N 269.344 3.079 0 50 CGAA O=S(=O)(Nc1ccc(Cl)cc1F)c1cccs1 3282345 VUBUNPFUUFWTQW-UHFFFAOYSA-N 291.756 3.341 0 50 CGAA CC1CCN([S@@](=O)C23CC4CC(CC(C4)C2)C3)CC1 4362986 ZATHSRULQDNTHM-FYFWZASSSA-N 281.465 3.351 0 50 CGAA CC[C@H](Cc1ccccc1)NC(=O)c1ccccc1OC 4828062 NAWXEYBWAHHQKQ-OAHLLOKOSA-N 283.371 3.446 0 50 CGAA CCOC(=O)c1ccsc1NC(=O)c1cc(C)oc1C 6656155 BPGDWCFXUYNNGH-UHFFFAOYSA-N 293.344 3.387 0 50 CGAA CSc1ncc(Cl)c(C(=O)Nc2ccccc2F)n1 6697071 LTRXRUYXZKJOJO-UHFFFAOYSA-N 297.742 3.243 0 50 CGAA CCCc1cc(O)n2nc(-c3ccccc3)cc2n1 100650771 NHIOQMSBLQWAKB-UHFFFAOYSA-N 253.305 3.054 0 50 CGAA COC(=O)c1cc(OC)ccc1-c1ccc(NC(C)=O)cc1 67675774 VZHMQJMOGWXSNR-UHFFFAOYSA-N 299.326 3.107 0 50 CGAA Cn1ncc(Cl)c1C(=O)NC1CCC(C(C)(C)C)CC1 2781459 DMKXQPGMXHNAFI-UHFFFAOYSA-N 297.830 3.408 0 50 CGAA Cc1ccc(C(=O)Nc2nn(C)c3nc(C)cc(C)c23)cc1 4743144 DWWLOSCMUNDLHH-UHFFFAOYSA-N 294.358 3.146 0 50 CGAA C[C@@H](Sc1n[nH]c(-c2ccccc2O)n1)c1cccnc1 436922137 YYDABHPQAUMRMP-SNVBAGLBSA-N 298.371 3.426 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2cc(C)ccc2F)cc1 5134987 GXAPRCVTNWTQBD-UHFFFAOYSA-N 293.363 3.497 0 50 CGAA CC(=O)c1ccc(C(=O)N2CC[C@H](c3ccco3)C2)cc1 363522677 JVCFEQCEBZCZOF-HNNXBMFYSA-N 283.327 3.112 0 50 CGAA Cc1cc(N[C@H](C)CCc2ccco2)n2nc(C)cc2n1 72420036 UQYXKIGXFIWDPI-LLVKDONJSA-N 284.363 3.372 0 50 CGAA O=C(Nc1cn[nH]c1)C1(c2cccs2)CCCCC1 156057623 SGPGVHCIMBYLOG-UHFFFAOYSA-N 275.377 3.312 0 50 CGAA COc1cccc(CN2CCOc3ccc(OC)cc32)c1 340193755 AEZWDXFWFLAULM-UHFFFAOYSA-N 285.343 3.103 0 50 CGAA Cc1cccc(N2CCC[C@H](c3nccs3)C2)n1 157320115 QWJFGSBFYDDMNZ-LBPRGKRZSA-N 259.378 3.231 0 50 CGAA C[C@@H]1CCCCN(C(=O)c2c[nH]c(C(F)(F)F)c2)C1 293387262 DLSGKZGEWUWGNK-SECBINFHSA-N 274.286 3.296 0 50 CGAA Cc1cccc(CN(C)Cc2nc3cccc(C)c3[nH]2)n1 244724027 MMGZXFOAGCPHEG-UHFFFAOYSA-N 280.375 3.207 0 50 CGAA CCCC[C@@H](NC(=O)C1CC=CC1)c1cccnc1 534633502 MOUROFMIQYVDGH-OAHLLOKOSA-N 258.365 3.395 0 50 CGAA CC(C)(C)NCCOCCOc1ccccc1Cl 2981022 FFSRRPZPXCADJW-UHFFFAOYSA-N 271.788 3.124 0 50 CGAA c1ccc2c3c([nH]c2c1)CCN([C@H]1CCSC1)C3 670445184 VXRZDIUWVCMCOY-NSHDSACASA-N 258.390 3.032 0 50 CGAA C[C@H](N[C@@H]1CCCSC1)c1ccc(-n2ccnc2)cc1 132462293 OMKRJLMSBYDOJH-DZGCQCFKSA-N 287.432 3.419 0 50 CGAA CC(C)c1noc([C@@H](C)Nc2nc(-c3ccccc3)no2)n1 952983473 FLNDBRXMFSCEIS-SNVBAGLBSA-N 299.334 3.416 0 50 CGAA C[C@@]1(c2nc(-c3cccc4[nH]ccc34)no2)CCCO1 273823102 XEKRAVSUQKEROE-HNNXBMFYSA-N 269.304 3.244 0 50 CGAA COc1ccc(C)cc1[C@@H](C)Nc1ccc2c(c1)C(=O)NC2 170592637 VMEBQQDXOTUYGO-GFCCVEGCSA-N 296.370 3.420 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H](C)N(c2nc(C(=O)O)co2)C1 565836870 VJBYXGBAHNNDDT-VXGBXAGGSA-N 286.331 3.064 0 50 CGAA CCC[C@]1(CO)CCN(CCOc2ccc(Cl)cc2)C1 585083915 BYCJVCDPIKNPRJ-INIZCTEOSA-N 297.826 3.203 0 50 CGAA CCc1c(C)noc1NC(=O)c1ccc(OC)c(Cl)c1 1529114255 NTEJFWNRBPZWKY-UHFFFAOYSA-N 294.738 3.460 0 50 CGAA Cn1ccnc1CN1CCC[C@@H](CCc2ccccc2)C1 11936757 YHDKDDLIBMRPEZ-KRWDZBQOSA-N 283.419 3.265 0 50 CGAA Cc1cnc(NC(=O)c2ccc(Cl)s2)s1 12569622 PKMADLNFLPZTJM-UHFFFAOYSA-N 258.755 3.419 0 50 CGAA CCOc1cc(CNc2ccc3c(c2)OCO3)ccc1O 19966175 CVUBMDJFBPMODF-UHFFFAOYSA-N 287.315 3.132 0 50 CGAA CC[C@H]1C[C@@H]1CNC(=O)c1cc2ccc(C)cc2[nH]1 1857528401 YOVIDPPEPWJXAP-WCQYABFASA-N 256.349 3.252 0 50 CGAA Cc1cc(NC(=O)c2ccc3[nH]ccc3c2)c(O)nc1C 1875245361 WMHOHFQKOABZNP-UHFFFAOYSA-N 281.315 3.138 0 50 CGAA CCc1cc2c(N[C@H](C(=O)O)[C@@H](C)CC)ncnc2s1 250179 XRXOIZMFNAHUGR-KWQFWETISA-N 293.392 3.165 0 50 CGAA CC(C)(C)[C@H](N)C(O)(c1ccccc1)c1ccccc1 5019734 HZIHDWNOPKIOCK-INIZCTEOSA-N 269.388 3.296 0 50 CGAA in-vitro Cc1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)[C@@H]2C)cn1 266906110 YVMVUGBIQXDAOP-RDJZCZTQSA-N 294.398 3.483 0 50 CGAA O=C(NCC=C(Cl)Cl)N1Cc2ccccc2C1 952883584 NWDPEOUQVQZRTI-UHFFFAOYSA-N 271.147 3.031 0 50 CGAA c1ccc(Oc2cccc(OC[C@H]3C[N@@]3CC3CC3)c2)nc1 1875381108 KMZAZTNLYHIGKW-FOIQADDNSA-N 296.370 3.347 0 50 CGAA c1c[nH]c(-c2cncc(-c3ccc4c(c3)CCN4)c2)n1 888096204 XQMQUGIAXGACKJ-UHFFFAOYSA-N 262.316 3.107 0 50 CGAA O=C(Nc1cnc(Cl)cc1Cl)[C@H]1C[C@@H]1C(F)F 890997071 GPMKWGVRYMNRDE-WHFBIAKZSA-N 281.089 3.228 0 50 CGAA O=C(c1ccoc1Cl)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O 281888067 FOWCNZPWKHNPEW-CYZMBNFOSA-N 297.782 3.089 0 50 CGAA C[C@H](NCc1csc(C2CC2)n1)c1cncc(F)c1 346044811 IVEPXRXVMRZPSR-VIFPVBQESA-N 277.368 3.405 0 50 CGAA O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2)s1 103597 ZTDKVTIBOLQPBS-UHFFFAOYSA-N 295.367 3.386 0 50 CGAA O=CN[C@@H]1CCCc2c1[nH]c1ccc(C(F)(F)F)cc21 206994 HFCWDLKJKWRBPQ-GFCCVEGCSA-N 282.265 3.310 0 50 CGAA CCOC(=O)COc1ccc(-c2ccccc2)cc1 241793 NTJRCMPUTOCGHH-UHFFFAOYSA-N 256.301 3.296 0 50 CGAA biogenic Cc1ccnc(NC(=O)Cc2ccccc2Cl)c1 372208 HSXUIAMCNPAWGW-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA O=C(NC(=S)Nc1ccccc1F)c1cccc(F)c1 452481 ZZOZVWJJFDLIHM-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA CCCCC(CCCC)(C(=O)OCC)C(=O)OCC 1648326 WHKKUUPZLWUOIW-UHFFFAOYSA-N 272.385 3.479 0 50 CGAA C=Cc1cccc(NC(=O)COc2ccccc2)c1 2879612 YDVWOTQFSDQVAP-UHFFFAOYSA-N 253.301 3.347 0 50 CGAA Ic1ccc([C@H]2CCCCN2)cc1 3734446 ABSDQHSIOHGGIG-LLVKDONJSA-N 287.144 3.106 0 50 CGAA O=S(=O)(Nc1ccccc1O)c1ccc2ccccc2c1 3832832 QGKZSWOBGSWBBF-UHFFFAOYSA-N 299.351 3.346 0 50 CGAA CCC(C)(C)c1nnc(NC(=O)c2ccccc2)s1 4731639 WLUGPKDMCBOFGX-UHFFFAOYSA-N 275.377 3.478 0 50 CGAA CC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 4741163 PBZTVOWUGICVSN-UHFFFAOYSA-N 265.316 3.497 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C)c1 4776859 ZKDSDIXJXZLPAK-UONOGXRCSA-N 289.375 3.441 0 50 CGAA CCOc1ccc2ccccc2c1C(=O)NC[C@@H]1CCCO1 8382851 KRHZDFKGNAHUSK-AWEZNQCLSA-N 299.370 3.147 0 50 CGAA CCOc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 106232176 QWQABBQPWXLFIW-CORIIIEPSA-N 259.349 3.004 0 50 CGAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C)on1 9449778 JUAZURCZLFKAML-LBPRGKRZSA-N 294.738 3.433 0 50 CGAA Cc1ccc(O)c(NC(=O)COc2cccc(C)c2C)c1 9694327 KPLPSQKIFXQJLK-UHFFFAOYSA-N 285.343 3.335 0 50 CGAA O=C(NCc1ccc(F)cc1)N1CCCCCCC1 54374774 PVIPASFQFHWEOI-UHFFFAOYSA-N 264.344 3.301 0 50 CGAA CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)s1 248120818 KCKYRSKPPJTFQJ-GHMZBOCLSA-N 298.839 3.100 0 50 CGAA CNC(=O)c1ccccc1NC(=O)c1ccc(C(C)C)cc1 10451713 XDCFJBUYVSCMKS-UHFFFAOYSA-N 296.370 3.422 0 50 CGAA Cc1ccc(C(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)o1 140011073 IWLOEMRFZJNOMD-CZUORRHYSA-N 285.343 3.190 0 50 CGAA CCOc1cc(-c2nccn2Cc2ccco2)ccc1O 67820623 NAEDRJRMTRWYOC-UHFFFAOYSA-N 284.315 3.296 0 50 CGAA c1cncc(NCCCN[C@@H]2CCc3ccccc3C2)c1 65407928 BZJIXHZCQFFFAY-QGZVFWFLSA-N 281.403 3.031 0 50 CGAA Cc1c(F)cccc1NC(=O)c1nn[nH]c1-c1ccccc1 189189452 PKIJFQYBSYEPCQ-UHFFFAOYSA-N 296.305 3.172 0 50 CGAA O=C(NCc1ccccc1Cl)c1ccc(Cl)nc1 6829311 MUELNZATSDFMLN-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA Cc1nnc(SCc2nc(-c3ccccc3)no2)s1 7193330 QMOKBFZRJDOSRW-UHFFFAOYSA-N 290.373 3.189 0 50 CGAA CCCC(=O)N1CCC[C@@H]1c1ccc(F)c(F)c1 363404187 JXORVBLSWIIQRX-CYBMUJFWSA-N 253.292 3.428 0 50 CGAA CC(C)CCOc1ccc(-c2ccnc(NC#N)n2)cc1 71754975 SAXUVHQCMXTLBF-UHFFFAOYSA-N 282.347 3.461 0 50 CGAA CCCn1ccnc1CN1CCCC[C@H]1c1cc(C)on1 215544464 JYCYUTMAXQMWSG-HNNXBMFYSA-N 288.395 3.317 0 50 CGAA CC(C)c1nnc(COc2cccc3c2OC(C)(C)C3)o1 131351272 PQPKRVMEVSHTQO-UHFFFAOYSA-N 288.347 3.486 0 50 CGAA CCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1 47218849 GRGKMLUUYYXLRB-UHFFFAOYSA-N 299.411 3.367 0 50 CGAA COc1cc(C(=O)N(C)CCC2CC2)ccc1Cl 179453540 QGALQDHVIQSTGO-UHFFFAOYSA-N 267.756 3.221 0 50 CGAA Cc1ccc(C)c(CNC(=O)CC[C@@H]2CCCCN2C)c1 95368195 DSRWLPQWDUDEDE-KRWDZBQOSA-N 288.435 3.184 0 50 CGAA O=C(Nc1cn[nH]c1)C1(c2ccc(F)cc2)CCCCC1 620006449 XLNHQWWGZWJMBA-UHFFFAOYSA-N 287.338 3.389 0 50 CGAA CC(C)[C@H](C(=O)Nc1ccc(O)cc1)n1cccc1 263587770 LAGBGCYLMUGWKT-CQSZACIVSA-N 258.321 3.030 0 50 CGAA Fc1cccc(C2(CN[C@H]3CCOC3)CCCC2)c1 534676025 GWYCLZCKSYIXHQ-HNNXBMFYSA-N 263.356 3.016 0 50 CGAA O=C(O)c1c(-c2ccc(F)cc2)noc1C(F)(F)F 86014487 VXGNKOWIOCUIPR-UHFFFAOYSA-N 275.157 3.198 0 50 CGAA in-vitro CC(C)[C@@H]1CCc2ccccc2[C@H]1NC(=O)c1cnn(C)c1 170596227 UORAMEOOVIWJOZ-RDJZCZTQSA-N 297.402 3.110 0 50 CGAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]1C(F)(F)F 646284310 ZJDUGCZNBZWLND-VIFPVBQESA-N 297.198 3.482 0 50 CGAA Cc1ccc(C(=O)N(CC(F)F)c2ccc(F)cc2)cn1 193863990 AHRXZHZGXYVQRO-UHFFFAOYSA-N 294.276 3.441 0 50 CGAA CC(C)OCc1cccc(NC(=O)c2cnn3c2CCC3)c1 582102635 NPTIHAQMLCDZJA-UHFFFAOYSA-N 299.374 3.007 0 50 CGAA C[C@@H]1C[C@@H]1CC(=O)NCCc1cccc(Cl)c1 685568373 XNJUBTXNOVQMKO-ZYHUDNBSSA-N 251.757 3.045 0 50 CGAA Cc1c(C(=O)N2CC3(CCOC3)C2)sc2ccccc12 1615566429 FBJZSKMMVINTBO-UHFFFAOYSA-N 287.384 3.072 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccc(C)s2)cc1 1053502 VTXRUWOWTKTTPS-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)cc1 270601 UULPKDQVOYQNKP-KPKJPENVSA-N 296.322 3.135 0 50 CGAA CC(C)=CCC[C@H](C)CCOC(=O)CN1CCCC1 2299245 NHTSHVADXSSKDG-HNNXBMFYSA-N 267.413 3.398 0 50 CGAA CCc1ccc(CC(=O)Nc2onc(CC)c2C)cc1 1529101687 LQYXTPXYHNOFHT-UHFFFAOYSA-N 272.348 3.289 0 50 CGAA O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3 5581788 ZMYDAPJHGNEFGQ-UHFFFAOYSA-N 283.258 3.063 0 50 CGAA in-vivo Cc1ccccc1CN1CCN(CC(C)(C)C)CCC1=O 12037409 TWVVCVYPIJUYTL-UHFFFAOYSA-N 288.435 3.075 0 50 CGAA COc1ccccc1CCNC(=O)c1ccc(C)s1 13327955 YSMBTDVZIRYLPP-UHFFFAOYSA-N 275.373 3.038 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)c(C)c1 13331850 ILMOOKDRGDEEGU-HIFRSBDPSA-N 275.392 3.329 0 50 CGAA CCc1ccc(OC(C)(C)C(=O)Nc2cc(C)on2)cc1 16605939 GZSXDLDQHSXDPU-UHFFFAOYSA-N 288.347 3.342 0 50 CGAA CCN(CC)CCN(C)Cc1cccc(Br)c1 19637460 GQRPVLLUGVMGQY-UHFFFAOYSA-N 299.256 3.223 0 50 CGAA O=C(NCc1ccco1)N[C@H]1CCCC12CCCC2 1857527029 LPCCJQAWLRMPDG-ZDUSSCGKSA-N 262.353 3.192 0 50 CGAA c1ccc(COCc2nnc3n2CCCCCC3)cc1 630950668 DURFYEIWTITEHP-UHFFFAOYSA-N 271.364 3.111 0 50 CGAA Cn1ccc(CN[C@@H](c2cccc(Cl)c2)C(F)F)n1 880533263 BUICNOAVOQANOK-LBPRGKRZSA-N 285.725 3.170 0 50 CGAA CN(Cc1ncccn1)c1nc(C2CCCCC2)ns1 895061631 FOBBXEKQUJXHSI-UHFFFAOYSA-N 289.408 3.012 0 50 CGAA C=CC(=O)N[C@H](CC)CSc1ccc(C)c(C)c1 1775999235 CIUFMIKAULHOCE-CYBMUJFWSA-N 263.406 3.476 0 50 CGAA CCOP(=O)(Cc1cccc(C(=O)N(C)C)c1)OCC 1776004353 PINFEZIMISYGQY-UHFFFAOYSA-N 299.307 3.155 0 50 CGAA O=c1oc2ccccc2n1Cc1ccc(F)cc1Cl 139794 OTWDCZDSWMPDRW-UHFFFAOYSA-N 277.682 3.435 0 50 CGAA CCOC(=O)[C@@H](C)Oc1ccsc1-c1ccncc1 334587 NOXAFHLNQFUZEA-SNVBAGLBSA-N 277.345 3.141 0 50 CGAA CC(C)(C)c1cncc(OC(=O)N=S2(=O)CCCC2)c1 2325783062 WMMNRINDXGIUPI-UHFFFAOYSA-N 296.392 3.140 0 50 CGAA CC(C)[C@H]1CC[C@H](N=c2cccc(-n3ccnc3)[nH]2)CC1 2325855648 JVEGZGRXDOPBAY-SHTZXODSSA-N 284.407 3.316 0 50 CGAA c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1 154828 LNOBZXNCABUBKK-UHFFFAOYSA-N 299.357 3.211 0 50 CGAA in-vitro NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 202999 YGTAKSQYUJCUAB-UHFFFAOYSA-N 297.745 3.292 0 50 CGAA Cc1ccc(-c2nnc(SCC(=O)OC(C)C)o2)cc1 272911 UINYZFUDDHBETG-UHFFFAOYSA-N 292.360 3.089 0 50 CGAA CC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(C(C)(C)C)C1 276550 LWQUPZOVUVNWBP-HNNXBMFYSA-N 294.782 3.297 0 50 CGAA Cc1occc1C(=O)N[C@@H](C)CCc1ccccc1 461347 ALPRXUCSNGBBNP-LBPRGKRZSA-N 257.333 3.339 0 50 CGAA COc1ccc(NC(=O)Nc2cc(C)ccn2)c(OC)c1 611540 HZQDRSIQXSONOM-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)no1 1056382 BHBKOJOYTFPVAJ-GFCCVEGCSA-N 258.321 3.091 0 50 CGAA CCOc1ccc(NC(=S)NC(=O)C2CCCC2)cc1 1076244 RZSLYEWQZZBSOE-UHFFFAOYSA-N 292.404 3.089 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(F)cc2)c(C)c1 2839839 IVISPLGEUKXGHI-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA O=C(NCc1ccc(F)cc1)c1ccc(Br)o1 3551617 AZUYCDGRWOEYLM-UHFFFAOYSA-N 298.111 3.111 0 50 CGAA COc1ccc(OCCCOc2cccc(C=O)c2)cc1 4701896 IQIUYEUMEGAKQP-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COc1ccc(Cl)cc1 6576754 VBRPHTQWMPRTIL-UMVBOHGHSA-N 297.826 3.343 0 50 CGAA CCOc1ccccc1NC(=O)Nc1ccc(C)cn1 6698612 XFIGXHATTYRQKL-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA c1ccc(CN2CCC(CNCc3cccnc3)CC2)cc1 8703046 SAMFQIPNIOCXQV-UHFFFAOYSA-N 295.430 3.083 0 50 CGAA Cc1oc(-c2cc(F)cc(F)c2)nc1Cn1ccnc1 67885802 SQOBLGQVAGVKHV-UHFFFAOYSA-N 275.258 3.173 0 50 CGAA Fc1cccc(C[C@H]2CN(Cc3cccs3)CCO2)c1 65455832 RTOIDCPQZGJJSW-HNNXBMFYSA-N 291.391 3.331 0 50 CGAA OC[C@H]1CC[C@H](N[C@@H]2CCCc3sccc32)CC1 121428199 FQUDEDIEMFPGMB-MBNYWOFBSA-N 265.422 3.266 0 50 CGAA C[C@@H]1CCCC[C@H]1CNC(=O)c1noc2c1CCCC2 328675274 QRNLTBVBNPXWMV-NEPJUHHUSA-N 276.380 3.110 0 50 CGAA COc1ccc(NC(=O)c2ccccc2N)cc1Cl 3886408 KOJDDINGDKNIRH-UHFFFAOYSA-N 276.723 3.183 0 50 CGAA CCc1cnc([C@@H](C)NCCSC(C)C)s1 253393606 SXCIYWWLOXYGQB-SNVBAGLBSA-N 258.456 3.498 0 50 CGAA COCCOC(=O)N1CCCC[C@@H]1CCc1cccs1 72134487 AHJMPKRXGFDQIX-CYBMUJFWSA-N 297.420 3.318 0 50 CGAA C[C@@H](c1cccc(F)c1)N1CC[C@H](CN2CCCC2)C1 172645656 GQJDHYWKCNGXLN-LSDHHAIUSA-N 276.399 3.304 0 50 CGAA O=C(CCc1ccco1)N1CC[C@H](Cc2ccccc2)C1 172632063 RFYNBHXCGLHPGM-MRXNPFEDSA-N 283.371 3.303 0 50 CGAA CCc1nccc(CN2CCC[C@@H]2c2ccccc2OC)n1 216409434 FVXAFNDUANLDPM-MRXNPFEDSA-N 297.402 3.385 0 50 CGAA CC(=O)N1CCc2cc(NC(=O)C3=CCCCC3)ccc21 125521057 UJLAYYLNPGYJCP-UHFFFAOYSA-N 284.359 3.035 0 50 CGAA CC(C)CC[C@H](C)NC(=O)c1cnc(O)c2ccccc12 239782393 COCUVKJBZJNNND-LBPRGKRZSA-N 286.375 3.495 0 50 CGAA COc1ccc(CN(C)[C@H](C)c2ccon2)c(C)c1C 215138184 KOCWCEKMWUCLDB-CYBMUJFWSA-N 274.364 3.493 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)NCCc2ccccc2)no1 42300718 JIOFENDRRVIWOY-INIZCTEOSA-N 299.374 3.072 0 50 CGAA CCC(CC)(OC)c1noc(Cc2ccsc2)n1 290581102 WFEKJPRAWCWZLU-UHFFFAOYSA-N 266.366 3.384 0 50 CGAA COCC[C@@H]1CCCCN1C(=O)c1cc(C)ccc1OC 223570555 UIPWUHAPNTWOHF-AWEZNQCLSA-N 291.391 3.035 0 50 CGAA CCn1ncnc1-c1cccc([C@@H](C)N2CCCC2)c1 426412671 FTBNOQUBBLYAAP-CYBMUJFWSA-N 270.380 3.122 0 50 CGAA CC(=O)c1cccc(-c2cc(C(=O)NC(C)C)ccn2)c1 97743619 UFTFPZZDVPDNCH-UHFFFAOYSA-N 282.343 3.089 0 50 CGAA CCCn1cc(C(=O)Nc2ccc3c(c2)CCC3)cn1 180511680 GNESZKIIOOJFSH-UHFFFAOYSA-N 269.348 3.034 0 50 CGAA O=C(C[C@@H]1CC1(F)F)NCC1(COc2ccccc2)CC1 534653899 XDNBRSVHOGGUJI-GFCCVEGCSA-N 295.329 3.007 0 50 CGAA CC(C)(C)OC(=O)N1CC2(CCCCC2)C[C@@H]1C(=O)O 261508195 QJKBYRPWOHOURI-LLVKDONJSA-N 283.368 3.031 0 50 CGAA Cc1nnc(CN2CCc3ccc(F)cc3[C@@H]2C)s1 299757410 JFCBLVZHRWKDKC-VIFPVBQESA-N 277.368 3.105 0 50 CGAA Cc1ccc(-c2cccc(CN(C)[C@H]3CCN(C)C3)c2)o1 670438010 PNUXFWWWOCQDNO-KRWDZBQOSA-N 284.403 3.391 0 50 CGAA Cc1ccc2nc([C@H](NC3CCOCC3)C(C)C)[nH]c2c1 584903048 HPNFJESRWYVIMN-MRXNPFEDSA-N 287.407 3.337 0 50 CGAA CCNc1ccc(-c2noc(C(C)(C)C(C)(F)F)n2)cn1 1338341377 KUAFMUBUSZNKEI-UHFFFAOYSA-N 296.321 3.496 0 50 CGAA Cc1nc([C@H]2CCCN2c2nnc(C3CC3)o2)cs1 278461717 SRYFFIRBWWHCOM-LLVKDONJSA-N 276.365 3.053 0 50 CGAA O=C(Nc1ccc(O)cc1)Nc1cccnc1N1CCCC1 170604033 FUMSMSPEIBADJI-UHFFFAOYSA-N 298.346 3.031 0 50 CGAA FC(F)(F)c1ccc(NCc2ccn3ccnc3c2)nc1 191577765 OWXNDIPFYJDJKB-UHFFFAOYSA-N 292.264 3.360 0 50 CGAA Clc1ccc([C@H]2CCCN2c2ncnc3nc[nH]c23)cc1 192903309 RUMKEAODHZJHEZ-GFCCVEGCSA-N 299.765 3.348 0 50 CGAA C[C@H](C(=O)N[C@@H]1CCCOc2ccccc21)c1ccncc1 585089593 ZLSFYTGWQUFVNE-XJKSGUPXSA-N 296.370 3.215 0 50 CGAA C[C@H]1CCc2ccccc2[C@@H]1NC(=O)CC1CSC1 585131754 FOACOLCEADEWPN-MEDUHNTESA-N 275.417 3.179 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2C1 1800411577 LFERLGDHECOSLR-ZSBIGDGJSA-N 286.202 3.196 0 50 CGAA COc1ccccc1N1CCN([C@@H]2CC[C@@H](C)C2)CC1 277012 UIXAGJDENQATEF-HUUCEWRRSA-N 274.408 3.006 0 50 CGAA CN(Cc1sccc1Cl)C1CCC(O)CC1 225625605 LBNOPJPTXNFSKX-UHFFFAOYSA-N 259.802 3.137 0 50 CGAA Cc1nc2cc(Oc3cccc(N)n3)ccc2s1 1800408080 ASKLSFWCOLUIFT-UHFFFAOYSA-N 257.318 3.374 0 50 CGAA CCOC(=O)[C@H]1CCCN(CC[C@H](C)c2ccccc2)C1 5686409 BDNVMTUHBXMNIJ-RDJZCZTQSA-N 289.419 3.455 0 50 CGAA CC(=O)[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12 5495664 GGQKABWCJYUHBI-BBRMVZONSA-N 298.367 3.207 0 50 CGAA CC[C@@H](C)Oc1ccc(C(=O)NCc2cccnc2)cc1 12404457 UPGLMEMYFGJSQF-CYBMUJFWSA-N 284.359 3.189 0 50 CGAA CCCC(=O)N[C@H]1CCCN(C2CCCCCC2)C1 12712942 HEFHRXDVSPGTJC-AWEZNQCLSA-N 266.429 3.090 0 50 CGAA O=C(/C=C/c1ccco1)Nc1nc2c(s1)CCCC2 2708190 DCVCSDBVBKTCRN-BQYQJAHWSA-N 274.345 3.267 0 50 CGAA CN1CCCC[C@@H]1Cn1ccnc1-c1ccccc1F 1875244916 AIBAQWLHLXJPJO-CYBMUJFWSA-N 273.355 3.174 0 50 CGAA CCc1nc2ccccc2n1Cc1noc([C@H]2C[C@@H]2C)n1 225606402 JHHLEQZDLBJMPV-QWRGUYRKSA-N 282.347 3.153 0 50 CGAA c1ccc2c(-c3nccs3)nc(N3CCOCC3)cc2c1 1242896098 VTLVOESFZLXHEV-UHFFFAOYSA-N 297.383 3.195 0 50 CGAA Cc1ccc(-c2ccc([C@@H]3OCCN[C@H]3C)cc2)cn1 863700793 VRLVZVPKRWSILR-SUMWQHHRSA-N 268.360 3.106 0 50 CGAA CC(C)c1ccc(CN2CCC[C@]3(CCNC3)C2)cc1 72140062 FZKJWRDENQDZAH-GOSISDBHSA-N 272.436 3.386 0 50 CGAA O=C1CCCCCN1Cc1cc(F)ccc1Cl 95501089 QFNUNAXDLQYUCB-UHFFFAOYSA-N 255.720 3.382 0 50 CGAA Clc1ccncc1CN1CCCC2(CCOCC2)C1 584889594 ISQWGWHXRGQVNY-UHFFFAOYSA-N 280.799 3.128 0 50 CGAA O=C(C[C@H]1CC=CCC1)Nc1ccc(Cl)nc1 929761026 LBPVISRGXWGPJG-JTQLQIEISA-N 250.729 3.420 0 50 CGAA CC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1 49211 BEQCFIOJVHIVEG-UHFFFAOYSA-N 295.294 3.089 0 50 CGAA Cc1ccc(-n2cnc3ccccc3c2=O)cc1C 462444 USVAPHKHUGASAR-UHFFFAOYSA-N 250.301 3.003 0 50 CGAA CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1 30656 XJRYZRNVZVLBRJ-UHFFFAOYSA-N 259.330 3.132 0 50 CGAA O=C1C[C@H](c2nc3ccccc3[nH]2)CN1c1ccccc1 99305 SAWYHQAUXNGBMX-LBPRGKRZSA-N 277.327 3.083 0 50 CGAA CC(C)(C)Nc1ncnc2c1cnn2Cc1ccccc1 103277 IQQCIMXVHHWHQI-UHFFFAOYSA-N 281.363 3.085 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1cccc(C(C)=O)c1 375471 WVRXRCGQBNDMPX-UHFFFAOYSA-N 299.326 3.159 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2ccc(C)cc2)cc1 466366 YTAWCCNQJINENL-UHFFFAOYSA-N 282.343 3.135 0 50 CGAA CCOC(=O)c1cnc2ccc(F)cc2c1Cl 1391836 PPHSOQWURBALSQ-UHFFFAOYSA-N 253.660 3.204 0 50 CGAA CCc1nnc2sc(-c3cccc(Cl)c3)nn12 4487451 SXBNRAOAFOPIDL-UHFFFAOYSA-N 264.741 3.069 0 50 CGAA C[C@@H](O)CNCCCOc1ccccc1-c1ccccc1 4833283 WRVRNWVIDNWSFH-OAHLLOKOSA-N 285.387 3.093 0 50 CGAA O=C(O)CSCc1c(Cl)cccc1Cl 4978128 GQCUTKINPPGWHJ-UHFFFAOYSA-N 251.134 3.311 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2cccs2)c1 6731121 URQLMEUNXQJYDA-SNVBAGLBSA-N 261.346 3.248 0 50 CGAA COCCOc1cccc(NC(=O)Nc2ccccc2)c1 10155017 WFUBKIADHPBUCJ-UHFFFAOYSA-N 286.331 3.356 0 50 CGAA COCc1cccc(NC(=O)Cc2ccccc2)c1 29143733 ZFAXVJJNOLIKEU-UHFFFAOYSA-N 255.317 3.014 0 50 CGAA CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1 22586611 CQVLIEXZVXLFLG-UHFFFAOYSA-N 290.794 3.347 0 50 CGAA Clc1ccc(OCCn2ccnc2)c(Cl)c1 226985 FLMQUWVILHJCFJ-UHFFFAOYSA-N 257.120 3.269 0 50 CGAA O=C(O)c1ccccc1C(=O)c1ccc2c(c1)CCC2 1395015 VVBMGEZSIIRJFI-UHFFFAOYSA-N 266.296 3.105 0 50 CGAA CC(=O)Nc1ccc(Br)cc1C(F)(F)F 2567816 NJOVPNJSJCCCEC-UHFFFAOYSA-N 282.059 3.426 0 50 CGAA biogenic,in-vitro O=C(NCCCOC1CCCC1)[C@H]1CCc2ccccc21 215464259 KYKBRFUNXMFHKD-KRWDZBQOSA-N 287.403 3.182 0 50 CGAA O=C(c1cccs1)N1CCC(Cc2cccnc2)CC1 334313325 VZNJXCPDPNLTGY-UHFFFAOYSA-N 286.400 3.238 0 50 CGAA O[C@H]1Cc2ccccc2[C@H]1Nc1nccc(C2CCCC2)n1 71714579 OWJFDZLNPFJLEP-DLBZAZTESA-N 295.386 3.204 0 50 CGAA COc1cc(CN(C)[C@@H]2CCCc3cccnc32)ccc1O 225670610 VWVKMUAHXFXXCY-OAHLLOKOSA-N 298.386 3.305 0 50 CGAA COC(=O)c1cccc(-c2cc(F)cc(OC)c2)c1 97757128 XVGJUTJGFZNVMR-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA NC(=S)Nc1ccc(Oc2ccc(F)cc2)cc1 95100087 YXACAIZGRBCOGX-UHFFFAOYSA-N 262.309 3.274 0 50 CGAA CCn1ccc(CN(C)Cc2[nH]c3ccccc3c2C)n1 244673882 HXJHYRBCJBIVFD-UHFFFAOYSA-N 282.391 3.325 0 50 CGAA CC(=O)[C@H](O)C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 828574670 VXNJGOLEZIMEBU-DMHIMHRUSA-N 296.451 3.320 0 50 CGAA CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)n[nH]1 821439071 CKMTWHNIBLCSFT-NSHDSACASA-N 299.374 3.184 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1C(=O)NCc1cc(C2CC2)n[nH]1 670457312 YKWZLHMZTBDTSW-QGZVFWFLSA-N 293.370 3.007 0 50 CGAA CC[C@](CC(=O)O)(NC(=O)OCc1ccccc1)C(C)C 686852603 AOJLSUKOZVVYSN-MRXNPFEDSA-N 293.363 3.192 0 50 CGAA CCN(C(=O)c1ccc2c(c1)CCC2)c1cccnc1 170779683 XCFHABTXKIYGBQ-UHFFFAOYSA-N 266.344 3.237 0 50 CGAA Cc1noc(C)c1-c1csc([C@@H]2CCCO2)n1 187006045 QZBJPROEACZJPC-JTQLQIEISA-N 250.323 3.266 0 50 CGAA Cc1nc(CNc2cc(C(C)C)ncn2)sc1C 95530240 ZXIBSSAWVGEICE-UHFFFAOYSA-N 262.382 3.285 0 50 CGAA Cc1ccncc1CN1CCC[C@](O)(c2ccccc2)CC1 1615566569 VWLBMKIFSLUTPY-LJQANCHMSA-N 296.414 3.264 0 50 CGAA C[C@@H]1CC[C@@H](N2CCC(N3CCCCC3)CC2)C1 217650 ZDIFTFWJHWYIBN-GDBMZVCRSA-N 250.430 3.125 0 50 CGAA CC(C)SCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 1506419265 YJLKTDVXOYIXPP-UHFFFAOYSA-N 294.395 3.407 0 50 CGAA C[C@H](CN1CCCCCC1)NCCCc1ccccc1 1506420162 WNPOZNRNQJTDAX-QGZVFWFLSA-N 274.452 3.473 0 50 CGAA O=C(/C=C/c1cccc2ccccc12)NC[C@H]1CCCO1 453576 VIDYHAYCVCLOKI-SIFUEBAJSA-N 281.355 3.148 0 50 CGAA CO[C@H]1CCCC[C@H]1NCCc1c[nH]c2ccccc12 4891777 KJHFHAALQQNXMP-SJORKVTESA-N 272.392 3.258 0 50 CGAA CC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccccc1 5545795 UORUAGHWNDEEHM-CYBMUJFWSA-N 293.370 3.282 0 50 CGAA c1ccc2c(c1)nnn2C12CC3CC(CC(C3)C1)C2 5010183 PYJPJZUMUCRLJK-UHFFFAOYSA-N 253.349 3.357 0 50 CGAA CCOC(=O)c1ccc(OCC)c(Br)c1 12137161 YXYDMAQNGIXRBA-UHFFFAOYSA-N 273.126 3.025 0 50 CGAA Cc1cnc(NC(=O)c2csc(C)c2C)s1 13329781 WDMNGTWARHHTQC-UHFFFAOYSA-N 252.364 3.382 0 50 CGAA Cc1nccn1C[C@@H]1CCCN1C(=O)CC1CC(C)(C)C1 342106220 VZLOFYKHUPFAAF-HNNXBMFYSA-N 289.423 3.009 0 50 CGAA C[C@H]1CCC2(CCC(=O)CC2)N1C(=O)OC(C)(C)C 1857783941 RRIIAPLXPSXTFJ-NSHDSACASA-N 267.369 3.288 0 50 CGAA Cc1nonc1CN[C@@H]1CCCOc2cc(Cl)ccc21 872137323 SALYEMKXLWJUHA-GFCCVEGCSA-N 293.754 3.035 0 50 CGAA CN(Cc1cnc2ccccc2c1)[C@@H]1CCSC1 271046230 MCWBVKDZDOSSRK-CQSZACIVSA-N 258.390 3.172 0 50 CGAA Cc1cc(C(=O)N(CC(F)F)C(C)C)ccc1F 162020860 XXTKPVGOLHCBCH-UHFFFAOYSA-N 259.271 3.250 0 50 CGAA CC(=O)c1ccc(CSc2nnc(C3CC3)[nH]2)cc1 295670104 FWMFXKQSNQCVHZ-UHFFFAOYSA-N 273.361 3.177 0 50 CGAA CC1=CCC[C@@H](C)[C@H]1CNc1ccc(C(N)=O)cc1 191037707 HSVQWALMFMYQQK-DOMZBBRYSA-N 258.365 3.190 0 50 CGAA Cc1ccccc1CN1CCC[C@@H](c2ccnn2C)C1 363213062 HRRKAVGXYNFVLO-MRXNPFEDSA-N 269.392 3.108 0 50 CGAA O=C(N[C@H]1[C@@H]2c3ccccc3CC[C@H]21)c1ccccc1 246175620 IIHSSEFLIGMCPO-BRWVUGGUSA-N 263.340 3.145 0 50 CGAA C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 29404 PISRQXFFYFWCDQ-NSHDSACASA-N 295.791 3.380 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 29648 DPDLDBBDVYSFJV-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA CCc1ccccc1NC(=O)COc1ccc(OC)cc1 123722 GLLKTSCCXILTIA-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(OC)c1 369251 BIZZWNQAIIBRPE-MRXNPFEDSA-N 285.343 3.491 0 50 CGAA CC[C@@H](C)c1ccc(NC(=O)CCCC(=O)O)cc1 475977 UJTOUSMOYQAMRJ-LLVKDONJSA-N 263.337 3.394 0 50 CGAA Cc1ccc2cc(CNc3ccccc3)c(=O)[nH]c2c1 1262058 SODLSWDULAPYEM-UHFFFAOYSA-N 264.328 3.449 0 50 CGAA N=C1Cc2ccccc2-c2ccccc2[C@H]1C(=O)O 1698845 WCJRABXEJFJYFY-OAHLLOKOSA-N 251.285 3.098 0 50 CGAA COc1ccc(OCCCc2c(C)n[nH]c2C)cc1 2494361 OHCZRIZLZZAKTF-UHFFFAOYSA-N 260.337 3.047 0 50 CGAA O=C(O)c1c(N2C[C@H]3CC[C@H]2C3)noc1-c1ccccc1 2356143537 MBHSWQZBOKROJP-JQWIXIFHSA-N 284.315 3.029 0 50 CGAA COCCNCc1cccc(OCc2ccccc2)c1 4700187 TZYAHYLMICEHNV-UHFFFAOYSA-N 271.360 3.002 0 50 CGAA Cc1nc(-c2coc3cc(O)cc(C)c3c2=O)cs1 6556536 WZPMVUCDOCPVLT-UHFFFAOYSA-N 273.313 3.239 0 50 CGAA biogenic OCC[C@H]1CCCCN1CCc1ccc(F)cc1Cl 20450642 JGSWXUNNSZXZBX-CQSZACIVSA-N 285.790 3.259 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1Cc2ccccc2S1 248007966 WNXMHLAOSUBYAF-OSAQELSMSA-N 275.417 3.398 0 50 CGAA CC(C)Oc1cccc(F)c1-c1ccc(C(N)=O)s1 67726519 WISWSUGCZPVXDC-UHFFFAOYSA-N 279.336 3.440 0 50 CGAA CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1 67769862 MJHCWEXYAIJKMH-UHFFFAOYSA-N 295.390 3.254 0 50 CGAA Cc1cccc(N(C)C(=O)CCCOCc2ccccc2)n1 118667612 CRJDXNLAQCHNPS-UHFFFAOYSA-N 298.386 3.350 0 50 CGAA c1ccc2c(c1)ccn2CCCNCc1ccoc1 62103370 YDXKEWJKMOXUJP-UHFFFAOYSA-N 254.333 3.414 0 50 CGAA C[C@H](NC(=O)[C@@H]1CCC(F)(F)C1)[C@@H]1C[C@H]2CC[C@H]1C2 252491224 LJFYVEQYQDLBJC-NWBUJAPZSA-N 271.351 3.363 0 50 CGAA COc1cc2ncc(-c3ccccc3)nc2cc1OC 8082 QNOXYUNHIGOWNY-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA biogenic,in-vitro C/C(=C\C(=O)N1CCC[C@@H](CCC(=O)O)C1)C(C)(C)C 328593072 SZYBYVRUAOMJOG-XSNHNAGMSA-N 281.396 3.082 0 50 CGAA FC(F)(F)c1ccnc(NCc2ccc3c(c2)COC3)n1 253432803 OKGBURYGLUVHNH-UHFFFAOYSA-N 295.264 3.138 0 50 CGAA OC(Cc1ccncc1)(Cc1ccncc1)c1ccccc1 31538571 PMIZVHLBVOKZLZ-UHFFFAOYSA-N 290.366 3.150 0 50 CGAA COc1ccc(F)c(CN(C)CCC[C@H]2CCCO2)c1 215023406 GNZKGWJILDJKPY-AWEZNQCLSA-N 281.371 3.225 0 50 CGAA OC1CCC(N[C@@H]2CCCCC23CCCC3)CC1 335164513 BWBILTMJPRDNEC-YMAMQOFZSA-N 251.414 3.383 0 50 CGAA COC1CCC(Nc2cccc(N3CCCC3=O)c2)CC1 129848958 QTBFTKCGMZBWQL-UHFFFAOYSA-N 288.391 3.183 0 50 CGAA Cc1ccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)cc1 44672023 PRQLUOWJZCYDNJ-UHFFFAOYSA-N 295.317 3.133 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)[C@H](C)n1ccnc1C 426373593 IUCUVTBWDRVQNW-SHQCLWGWSA-N 297.402 3.314 0 50 CGAA Cc1ccc2sc(C(=O)N3CC4(CCOC4)C3)cc2c1 294548511 ULHVBSBULIYBBG-UHFFFAOYSA-N 287.384 3.072 0 50 CGAA CCCSCC(=O)N(C)Cc1csc(C(C)C)n1 92065778 MGZVHBWQAYRDRU-UHFFFAOYSA-N 286.466 3.368 0 50 CGAA CCCOc1ccccc1[C@H](C)NC(=O)N1CCCC1 534641494 GIDIKYDOFNUJOI-ZDUSSCGKSA-N 276.380 3.342 0 50 CGAA CC(C)c1noc([C@H](C)NC(=O)c2ccc3c(c2)CCC3)n1 822285210 UHRGLCQFKNVEBI-NSHDSACASA-N 299.374 3.173 0 50 CGAA C[C@@H](N[C@@H](CC1CCC1)c1ccccc1)c1cn(C)nn1 585134625 COAVCXWSCNYYOI-CJNGLKHVSA-N 284.407 3.397 0 50 CGAA Clc1nc(Cl)c2oc(Br)cc2n1 95630152 JHXSACUCEHQZPB-UHFFFAOYSA-N 267.897 3.292 0 50 CGAA in-vitro CN(c1ccnc(C2CC2)n1)[C@H]1CCc2ccccc2C1 170626870 BLIQKXBGAIMRRY-INIZCTEOSA-N 279.387 3.348 0 50 CGAA CC(C)N(CC1CCC1)C(=O)NCc1cccc(O)c1 193477861 SFUNAUGDLIIIEU-UHFFFAOYSA-N 276.380 3.112 0 50 CGAA Cc1cc(NC[C@H](C)c2nc3ccccc3o2)ncn1 747227387 NYZLVMVEZMAJCN-JTQLQIEISA-N 268.320 3.142 0 50 CGAA Cc1nccn1Cc1ccc(OCC(F)(F)F)cc1 194305588 OZHMCRKNFIENLD-UHFFFAOYSA-N 270.254 3.181 0 50 CGAA C[C@@H]1COCC[C@H]1NC(=O)N1CCC(C)(C)CC(C)(C)C1 664758511 OPSUDZZTCULOBK-ZIAGYGMSSA-N 296.455 3.269 0 50 CGAA COc1ccc(-c2cn([C@H]3CC[C@H](C)C3)nn2)cc1 585124288 PQEHCOPQAJITNE-AAEUAGOBSA-N 257.337 3.315 0 50 CGAA Fc1ccc(OCCCN2CCCCCC2)cc1 2838974 HCMGYOIOGSCWFX-UHFFFAOYSA-N 251.345 3.471 0 50 CGAA CC1CCN(CC(=O)Nc2ccc(Cl)cc2F)CC1 3538705 QQRKWXYGYJFEDD-UHFFFAOYSA-N 284.762 3.150 0 50 CGAA CCn1nc(C)c(CNC(=O)c2ccsc2Cl)c1C 668033683 JJIAZNFCSYTESB-UHFFFAOYSA-N 297.811 3.165 0 50 CGAA O=C(Nc1cccc(F)c1)c1ccc(F)c(F)c1F 16650500 WZTAZVHXOVTJDN-UHFFFAOYSA-N 269.197 3.495 0 50 CGAA C=CC(=O)Nc1cc(C(C)=O)ccc1N1CCCCC1 1772718313 DAEZHSCMDUGEOK-UHFFFAOYSA-N 272.348 3.004 0 50 CGAA Cc1ccc2oc(C(=O)Nc3nccs3)cc2c1 11692903 AWYZELMYQPDUSW-UHFFFAOYSA-N 258.302 3.450 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)c1 11852194 GBBKLVNISBEAMH-BRWVUGGUSA-N 291.435 3.306 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(F)cc2)cc1C 13972061 KGACGGOWSBBLKC-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA CCCC(=O)Nc1ccccc1C(=O)N1CCC(C)CC1 14003942 AKIHGMLKUZNJDK-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA COc1cccc(CNCCc2ccccc2F)c1OC 19735188 AGXNIXYXFRPCQU-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA c1ccc(-n2ncc3[nH]c(-c4ccco4)nc32)cc1 19743002 ITQGWSLPSOEETF-UHFFFAOYSA-N 250.261 3.009 0 50 CGAA C[C@H]1CC[C@@](C)(NC(=O)c2scnc2Cl)C1 2325810428 KTVUJPRUSMMCRE-WRWORJQWSA-N 258.774 3.105 0 50 CGAA COc1cccc(/C=C2/SC(=S)N=C2O)c1OC 2536864 DCFBHAYQQWSRFH-RMKNXTFCSA-N 281.358 3.033 0 50 CGAA C[C@H](N[C@@H](CO)c1ccsc1)c1ccc(C(F)F)nc1 657975929 IEFYDTNHQLWASG-ZANVPECISA-N 298.358 3.465 0 50 CGAA CC[C@@H]1CCN(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)C1 153786280 YVQOPORKRCHVIE-NWDGAFQWSA-N 286.379 3.065 0 50 CGAA FC(F)(F)C1CN(Cc2c[nH]c3nccc(Cl)c23)C1 1875289101 SKOOHPJWCOFXRU-UHFFFAOYSA-N 289.688 3.210 0 50 CGAA Cc1c(C(=O)N(C)C2CCNCC2)sc2ccccc12 237119121 IGASULUZFPCMAT-UHFFFAOYSA-N 288.416 3.034 0 50 CGAA Cc1cocc1C(=O)N[C@H](C)c1ccc2c(c1)CCO2 887327780 WYMSPFHGLUUKMX-LLVKDONJSA-N 271.316 3.014 0 50 CGAA Cc1ccc(SCCN(C)C[C@@H]2CCCN(C)C2)cc1 299794607 LOUOYFAXLZIBMS-MRXNPFEDSA-N 292.492 3.361 0 50 CGAA Cc1nc(C)c(CNC[C@H]2COc3ccccc32)s1 311616883 GVYWUEPZFRZXQA-LBPRGKRZSA-N 274.389 3.026 0 50 CGAA O=C(N[C@@H](C1CCC1)C1CC1)c1cc(Cl)ccn1 325144452 FPVKOPHHAMFTTN-ZDUSSCGKSA-N 264.756 3.044 0 50 CGAA COc1ccc([C@@H](C)C(=O)Nc2ncc(C)s2)cc1F 2325771202 CLBRAROQKIMHEK-SECBINFHSA-N 294.351 3.341 0 50 CGAA Cn1ccc(-c2noc(C[C@H]3CCC34CCC4)n2)c1 2325788909 RCWALEMKJYHHQE-GFCCVEGCSA-N 257.337 3.198 0 50 CGAA CCOc1ccc(-c2cn(-c3cccc(F)c3)nn2)cc1 2325820811 FMTALVOTAOSNJZ-UHFFFAOYSA-N 283.306 3.472 0 50 CGAA O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 6256 MUMCCPUVOAUBAN-UHFFFAOYSA-N 275.263 3.175 0 50 CGAA biogenic,in-vitro CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NCc1ccco1 41005 KSZPCVGEICQLHI-MWLCHTKSSA-N 288.174 3.487 0 50 CGAA COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 57689 OMICQBVLCVRFGN-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic,in-vitro Cc1ccc(NC(=S)NC(=O)c2ccco2)cc1C 170745 BXYBESISEVSTAE-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA COc1ccc(C(=O)c2coc3ccccc3c2=O)cc1 265033 GBNXJFPBHDQULS-UHFFFAOYSA-N 280.279 3.033 0 50 CGAA biogenic O=C(O)Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 392270 ZLPWKSALYBXJOV-UHFFFAOYSA-N 289.718 3.219 0 50 CGAA Cc1c(Br)cc2cn[nH]c2c1Br 392801 ZBAVGNLYTXRVTE-UHFFFAOYSA-N 289.958 3.396 0 50 CGAA COc1ccc(NC(=O)Nc2ccccc2F)c(OC)c1 398574 ZPHKSMPCMQTKSS-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA O=C(Cc1ccc(F)cc1)N1CCCc2ccccc21 1457090 ITWLVEBOQCULTA-UHFFFAOYSA-N 269.319 3.348 0 50 CGAA C[C@@H](NC(=O)CN(C)C1CCCCC1)c1ccccc1 6587430 JTEZTGWSTKDUGH-CQSZACIVSA-N 274.408 3.128 0 50 CGAA Cc1cccc(-c2noc(C(=O)NC3CCCCC3)n2)c1 6747112 SBJYUIAQCAXMLG-UHFFFAOYSA-N 285.347 3.108 0 50 CGAA CCC(CC)n1ncc(C)c1NC(=O)Cc1ccncc1 55340855 JEKDGCHRINZUHU-UHFFFAOYSA-N 286.379 3.129 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN1CCC(C)CC1 9096039 XHZXZLVSUZFEKM-UHFFFAOYSA-N 280.799 3.319 0 50 CGAA CC1(C)CC(=O)C(c2c[nH]c3ccccc23)C(=O)C1 100374232 LBDUZHZSJNMCHP-UHFFFAOYSA-N 255.317 3.210 0 50 CGAA CC[C@@H](c1ccccn1)N(C)C(=O)c1onc2ccccc12 67954992 LJRTZYCTVZYMFF-HNNXBMFYSA-N 295.342 3.446 0 50 CGAA COc1ccc2c(c1)N(Cc1cccnc1)CCCC2 356384318 YOEYCGXCGAEDRR-UHFFFAOYSA-N 268.360 3.433 0 50 CGAA O=C(O)c1ccccc1-c1cccc(C(=O)N2CCCC2)c1 65339876 WEAJEEHNAQJXDF-UHFFFAOYSA-N 295.338 3.288 0 50 CGAA C(=C/c1csc(CN2CCNCC2)c1)\c1ccccc1 67851126 HDAPIMPRXACZAU-VOTSOKGWSA-N 284.428 3.324 0 50 CGAA c1cnc(NCc2csc(-c3cccs3)n2)nc1 91907798 ZPABKLWHVIDACU-UHFFFAOYSA-N 274.374 3.274 0 50 CGAA Cc1nc(CN2CCCC3(CCNCC3)CC2)c(C)s1 534649858 YRQVOURELONULV-UHFFFAOYSA-N 293.480 3.116 0 50 CGAA CC(C)Cc1ccc(CN(C)Cc2cc[nH]n2)s1 821459893 MRVUUYQQIVEPOZ-UHFFFAOYSA-N 263.410 3.302 0 50 CGAA CC(C)(N[C@H]1CCN2CCC[C@H]2C1)c1ccc(F)cc1 685939750 DBFQUFURENGEJA-HOTGVXAUSA-N 276.399 3.277 0 50 CGAA CC(C)n1nccc1CNc1ccc2c(c1)CCCC(=O)N2 280360997 SARMNYZIRYTMCY-UHFFFAOYSA-N 298.390 3.351 0 50 CGAA CC(C)=CCC[C@H](C)N[C@H]1CCCO[C@@H]1c1cnn(C)c1 275530455 LUQQZMWJQLJCBS-BHYGNILZSA-N 291.439 3.365 0 50 CGAA CCOC(=O)c1cnc2ccc(Br)cc2c1 91692637 OYVUIUHFSQPCSG-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA in-vitro Cc1ccc(C(=O)N2CC[C@@]3(C2)OCc2ccccc23)s1 186892528 LHMSPUXHWZBPDW-KRWDZBQOSA-N 299.395 3.328 0 50 CGAA Oc1ccc2c(c1)CC[C@H](N[C@H]1CCC13CCC3)C2 639107451 PGQYEJGBCZNRRN-HOCLYGCPSA-N 257.377 3.172 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccncn1 190696446 DCLYMEYKIICZPC-AWEZNQCLSA-N 282.347 3.154 0 50 CGAA CSC[C@H](C)C(=O)Nc1ccc2ccc(Cl)nc2n1 585131590 ZWLBYLKKMJYPPH-QMMMGPOBSA-N 295.795 3.221 0 50 CGAA COc1ccc(C)cc1CSCC1=NOCC1 1615414881 XBBILSOZNRAIAL-UHFFFAOYSA-N 251.351 3.013 0 50 CGAA COc1ccc(CNC2CCC3(CC2)CSC3)cc1 1616185568 YMVBTJLVJLWJMS-UHFFFAOYSA-N 277.433 3.461 0 50 CGAA CCOc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1 445810 UETLJVVWJWYICL-VBKFSLOCSA-N 293.322 3.430 0 50 CGAA COc1cc(CN[C@@H]2CCCC[C@@H]2C)cc(OC)c1 758804 DRSYBUUGHBYGHZ-BLLLJJGKSA-N 263.381 3.372 0 50 CGAA Cc1nnc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)s1 1775976751 PJISYLMWMWEMDH-GHMZBOCLSA-N 293.779 3.242 0 50 CGAA CC[C@@H](OC(C)C)c1nnc2n1-c1ccccc1CC2 1772703169 YKYDCLWDWSIDJN-CQSZACIVSA-N 271.364 3.242 0 50 CGAA CCCCn1nc(CCSC)nc1[C@@H]1CCCCN1C 1772804245 KDXOJRGFRCBANG-ZDUSSCGKSA-N 296.484 3.141 0 50 CGAA CC(C)c1ccc(OCc2nnc(S)o2)cc1 5902105 ZOYJVMREUCNSRE-UHFFFAOYSA-N 250.323 3.061 0 50 CGAA Cc1ccc(F)c(NC(=O)C(=O)c2c[nH]c3ccccc23)c1 16489837 LGBSRSYBRYCVMV-UHFFFAOYSA-N 296.301 3.437 0 50 CGAA Cc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1C 169765204 MSPJYQDFEIIGGV-UHFFFAOYSA-N 280.331 3.274 0 50 CGAA O=C(O)C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)O 1729118 YRCUGKQNIYGAON-NFLUSIDLSA-N 294.306 3.323 0 50 CGAA Cc1cc(NCc2cn(C)nc2C2CCCCC2)ncn1 902194431 FDSBMPTYFLZMIS-UHFFFAOYSA-N 285.395 3.178 0 50 CGAA c1ccc2c(c1)CC[C@@H]1[C@@H](Nc3cccc4nncn34)C[C@H]21 1875308050 QUCUPGUFCSOREW-XHSDSOJGSA-N 290.370 3.260 0 50 CGAA C[C@@H]1NCC[C@@H](C)[C@@H]1NC(=O)c1cc2ccccc2s1 261732326 LHRIYRDTCJLUIO-ZETOZRRWSA-N 288.416 3.018 0 50 CGAA Clc1ccccc1-c1nc(-c2cccnc2)no1 445990 OBCRNWBXIJBTFU-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA c1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1 4511799 INJPVIQUCFWNOM-UHFFFAOYSA-N 282.328 3.037 0 50 CGAA Cc1cnc(Nc2ncccc2C(F)(F)F)nc1N(C)C 2100542683 DQKCZWFISDYCQT-UHFFFAOYSA-N 297.284 3.008 0 50 CGAA Cn1nnc2c(-c3ccc(C(F)(F)F)cc3O)cccc21 2325823489 UZIBYPTZYIQUSO-UHFFFAOYSA-N 293.248 3.360 0 50 CGAA c1cc2[nH]ncc2cc1-n1cc([C@H]2CC3CCC2CC3)nn1 2325829403 JBWYBFYLWVWULF-QOZQQMKHSA-N 293.374 3.437 0 50 CGAA CCOc1cc(OC)cc(O)c1C(=O)c1ccccc1 1857795689 TZLNUBBUWJHHNL-UHFFFAOYSA-N 272.300 3.031 0 50 CGAA O=C(Cc1cccs1)Nc1ccc(F)cc1F 456986 GBMCLDWAENYKHP-UHFFFAOYSA-N 253.273 3.208 0 50 CGAA CNCCCN1C(=O)Nc2ccccc2-c2ccccc21 2015184 PIZXGKRCKLWTGD-UHFFFAOYSA-N 281.359 3.315 0 50 CGAA Clc1ccc(-c2nn3cnnc3s2)c(Cl)c1 2436121 CRCULXSPQDQITI-UHFFFAOYSA-N 271.132 3.160 0 50 CGAA C[C@H]1CCc2c(sc(N)c2C(=O)NC2CCCC2)C1 2558485 CIHLDIUSCNHWKX-VIFPVBQESA-N 278.421 3.128 0 50 CGAA COc1cc2c(cc1-c1nn(C)c3ccc(C)cc13)OCO2 2356138118 HUWNJXOSOZETOI-UHFFFAOYSA-N 296.326 3.286 0 50 CGAA COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1 2566738 CDSSYLTXYXEANW-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA endogenous,in-man COc1ccccc1OCCCOc1cccc(C=O)c1 2585086 QGFXLQBLCFMTST-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA Cc1cc(Br)ccc1-n1cccc1C=O 3676305 QBIXKCJTTCQZHN-UHFFFAOYSA-N 264.122 3.361 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc(F)c2)c1 6731307 FZLXTBJNDOLYKN-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CCOc1ccc(NC(=O)CN(C)C2CCCCC2)cc1 7786615 PVEZJAPFMHELMO-UHFFFAOYSA-N 290.407 3.288 0 50 CGAA CN(C(=O)Nc1ccccc1N1CCCCC1)C1CC1 110085665 HKERXKIVMOQSBA-UHFFFAOYSA-N 273.380 3.303 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2CCC[C@H](C)C2)c1 10541770 SQTKOGRLMLRLRW-KBPBESRZSA-N 261.365 3.021 0 50 CGAA Cc1nc(C(=O)Nc2cccc(Cl)c2C)co1 22606365 HEIOWQYWLJYZBK-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)Cc2cccs2)cc1 45363883 RISDWXJMRNKSCS-GFCCVEGCSA-N 259.374 3.476 0 50 CGAA Clc1ncc(OCc2ccccc2)c(Cl)n1 66348313 HICKLOUBWJHHFE-UHFFFAOYSA-N 255.104 3.362 0 50 CGAA CC[C@@H]1CCN(c2ccc(Br)c(C)n2)C1 230081421 CKGJHMLFKDZUSH-SNVBAGLBSA-N 269.186 3.389 0 50 CGAA C[C@@H](C1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1)N1CCCC1 32541254 ULCJTPCGKIPWRJ-NBMJBFSESA-N 288.479 3.395 0 50 CGAA CCCN(CCC)C(=O)NC(C(F)(F)F)C(F)(F)F 2975514 UYAKIHMCQJFMBD-UHFFFAOYSA-N 294.239 3.311 0 50 CGAA biogenic CCc1nc(C)c(CN2CC[C@@H](CC(F)(F)F)C2)o1 428987306 UPVAOWUYYZQHQO-JTQLQIEISA-N 276.302 3.320 0 50 CGAA COC1(C)CN(CCCc2c(F)cccc2Cl)C1 328594942 GLHYPSOYXJLMLL-UHFFFAOYSA-N 271.763 3.132 0 50 CGAA CC(C)c1nccc(CN2CCC[C@@H]2c2ccccn2)n1 71758992 JQMJBEAEKHRHRY-MRXNPFEDSA-N 282.391 3.332 0 50 CGAA O=C(NC[C@@H]1CCCC1(F)F)c1noc2c1CCCCC2 333069387 JSXUJFJBUPDUIC-JTQLQIEISA-N 298.333 3.109 0 50 CGAA COc1ccc(-c2ccc(C(C)C)nn2)c(OC)c1 426493323 WLMCOAMLVMREPF-UHFFFAOYSA-N 258.321 3.284 0 50 CGAA COC[C@H](NCC=C(C)C)c1ccc(F)c(F)c1 181445473 DZDIYFLIGHIJDO-AWEZNQCLSA-N 255.308 3.208 0 50 CGAA CC1(C)CN(C(=O)CCc2ccno2)C[C@@H]1c1ccccc1 426739757 LIUMCYQZKBIVIE-MRXNPFEDSA-N 298.386 3.259 0 50 CGAA COc1ccc2[nH]c(C(=O)N3CC=C(C)CC3)c(C)c2c1 426368198 DPTPGKMDAYQRBK-UHFFFAOYSA-N 284.359 3.277 0 50 CGAA Cc1nonc1CN(C)Cc1cccc(C(F)(F)F)c1 244774050 PNCCXJTZCFVHBN-UHFFFAOYSA-N 285.269 3.029 0 50 CGAA CC[C@@H](NC(=O)c1ccc2oc(C)cc2c1)[C@H]1C[C@H](O)C1 244742066 OBHMZDPLIYDYBE-BPLDGKMQSA-N 287.359 3.021 0 50 CGAA O=C(Nc1ccnnc1)N1CC2(CCC2)[C@@H]1c1ccccc1 297463290 RSIYZSZPOMQUCV-HNNXBMFYSA-N 294.358 3.236 0 50 CGAA C1=C2[C@@H]3[C@H]4[C@H](CC[C@H]4[C@H]4C5=CO[C@H]6CC[C@@H]7[C@H]6[C@H]5[C@H]([C@H]27)[C@@H]34)O1 253588610 KFTCRDYZESCENC-OMPARMAESA-N 294.394 3.356 0 50 CGAA OCc1ccc(Cl)c(Br)c1Cl 263624645 SGDQDEOJUACDIB-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA CC(C)(C)OC(=O)NC[C@@H](C(=O)O)C1CCCCCC1 675050282 NWXMEQQSWCHOQB-GFCCVEGCSA-N 285.384 3.182 0 50 CGAA C[C@@H]1CSC[C@H]1NCc1nsc2ccccc12 660540077 ZTNFRFLVHLRSTR-BXKDBHETSA-N 264.419 3.137 0 50 CGAA CCCCCCOC(=O)NC[C@@H](O)c1ccccc1 2493537 HPWDTVIFHQPZAF-CQSZACIVSA-N 265.353 3.027 0 50 CGAA CSc1nc(N)cc(N[C@H](C)C2=CCCCC2)n1 1529089919 CSGNRQYADAZNOD-SECBINFHSA-N 264.398 3.082 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccc(C)cc2)cc1 441404 GFLXTBDLLOYRHF-FMIVXFBMSA-N 281.355 3.333 0 50 CGAA O[C@@H]1CCC[C@]12CCCN(CCCOc1ccccc1)C2 1704338227 PLOHQFNDYSXZMK-QZTJIDSGSA-N 289.419 3.083 0 50 CGAA CCOP(=O)(Cc1cc(OC)cc(OC)c1)OCC 22057332 VYWCMXXBAOVBSJ-UHFFFAOYSA-N 288.280 3.470 0 50 CGAA in-vitro Cc1nnc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)s1 1775976755 PJISYLMWMWEMDH-MNOVXSKESA-N 293.779 3.242 0 50 CGAA COCCCNc1nc(C(F)(F)F)nc2ccccc12 11990421 NWQBHTBSXSZEEV-UHFFFAOYSA-N 285.269 3.097 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 12138375 VQXPBGHAIRPHQT-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA Cc1oc(-c2ccco2)nc1CN(C)[C@@H](C)c1ccon1 12711075 AROXVQQXKFQUSN-JTQLQIEISA-N 287.319 3.424 0 50 CGAA COc1ccc(CCC(=O)c2ccc(O)cc2)c(OC)c1 13341184 RSAIVLRELNGZEY-UHFFFAOYSA-N 286.327 3.225 0 50 CGAA biogenic,in-vitro CCc1ccccc1OCC(=O)Nc1cccc(C(C)=O)c1 131226 DODMNOFHYPJQDR-UHFFFAOYSA-N 297.354 3.469 0 50 CGAA Oc1ccc(OC(F)(F)F)cc1Br 8700949 YHSCBQZMCFSTGL-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA in-vitro Clc1ccsc1CSc1ncnc2[nH]cnc12 253420778 GOAMJTIOBJDAII-UHFFFAOYSA-N 282.781 3.360 0 50 CGAA Cc1noc(C)c1C(C)(C)NCc1cccc(C(=O)O)c1 263405909 JRLLGHWLTZEBHH-UHFFFAOYSA-N 288.347 3.015 0 50 CGAA O[C@H](c1cc(F)ccc1F)C1CCN(CC2(F)CC2)CC1 839159493 MVBHNZYBROFMIB-HNNXBMFYSA-N 299.336 3.212 0 50 CGAA Oc1nc(-c2ccccc2Cl)nc2c1C1(CCC1)OC2 1776004027 KZPSKASBIXHFHB-UHFFFAOYSA-N 288.734 3.412 0 50 CGAA CCN1CCC[C@H](Nc2cc(C)c3ccccc3n2)C1 312316397 RAEVOXRKVRPQQP-AWEZNQCLSA-N 269.392 3.439 0 50 CGAA Cc1ccc(NCn2nnc3ccccc32)c(C)c1 139122 KCNMSLJPQOQEIY-UHFFFAOYSA-N 252.321 3.118 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@H]1CCCC[C@H]1O 132783207 TYOQTCYSNPTNDU-DGCLKSJQSA-N 296.798 3.321 0 50 CGAA O=C1C[C@H](c2ccccc2)CN1C(=O)c1ccc(Cl)cc1 20527 CIUNXYBZKHLZTG-AWEZNQCLSA-N 299.757 3.496 0 50 CGAA O=C(O)c1ccc(-c2cc3ccccc3oc2=O)cc1 38221 MBBOXTWFFMVNRN-UHFFFAOYSA-N 266.252 3.158 0 50 CGAA biogenic Cc1nc2ccccn2c1C(=O)N[C@@H](C)c1ccccc1 49348 ASMSESFSWWQWST-LBPRGKRZSA-N 279.343 3.134 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2cccc(Cl)c2)n1 113535 WZKFCUQBDYVYHO-UHFFFAOYSA-N 263.728 3.119 0 50 CGAA O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CC1 116916 UQECRXABDQQQBQ-UHFFFAOYSA-N 259.305 3.077 0 50 CGAA CCOc1ccccc1OCC(=O)N[C@@H](C)c1ccccc1 145599 KOJFAZRWVSNWQM-AWEZNQCLSA-N 299.370 3.342 0 50 CGAA Cc1cc(Nc2cc(Cl)cc(Cl)c2)n2ncnc2n1 189123 WKZBBTLXKHNKQH-UHFFFAOYSA-N 294.145 3.483 0 50 CGAA c1ccc(CCN2CCN(c3ccccc3)CC2)cc1 279277 AMIUKHHHHJYBCP-UHFFFAOYSA-N 266.388 3.051 0 50 CGAA CC(C)C(=O)NC(=S)Nc1ccccc1C(F)(F)F 309940 ZXLWZFHKKLJTNP-UHFFFAOYSA-N 290.310 3.174 0 50 CGAA O=C(NC1CC1)[C@@H](Cc1ccccc1)c1ccccc1 310895 ROTXIUFFXVCJKL-KRWDZBQOSA-N 265.356 3.292 0 50 CGAA CN1C(=O)c2ccc(-c3nc4ccccc4s3)cc2C1=O 618489 NQNPTFFGTULWBW-UHFFFAOYSA-N 294.335 3.189 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1 903308 HMNSRRVTSOQOEO-UHFFFAOYSA-N 284.359 3.397 0 50 CGAA COc1ccc(OCCCC(=O)NC2CCCCC2)cc1 1778390 VFXUVDXXGLRNSK-UHFFFAOYSA-N 291.391 3.303 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)c1ccc(O)cc1O 1792411 KSQJJYYBSDOFAF-UHFFFAOYSA-N 292.718 3.321 0 50 CGAA CCCNC(=O)c1cccc(COc2ccccc2OC)c1 2750352 CSHPROCSABULLN-UHFFFAOYSA-N 299.370 3.414 0 50 CGAA C[C@@H]([C@H](O)c1ccc2c(c1)CCCC2)N1CCCCC1 3684566 RUELEOXXLSELNB-KSSFIOAISA-N 273.420 3.473 0 50 CGAA COc1cc(C(C)=O)ccc1OCCN1CCC(C)CC1 4841183 ZTVWXVVQRLSBTB-UHFFFAOYSA-N 291.391 3.009 0 50 CGAA CCc1c(C)nc2nc(C)nn2c1Nc1ccccc1 6716004 FNQJOVADYKKMQH-UHFFFAOYSA-N 267.336 3.047 0 50 CGAA COCc1nc(C)c(C(=O)N2CC3(CCC3)C[C@@H]2C)s1 225460116 DKNHFBVHBXBWJN-JTQLQIEISA-N 294.420 3.003 0 50 CGAA CCCCCCN1CCC(n2cc(C3CC3)nn2)CC1 55403823 BGXVBKKSXKLBHJ-UHFFFAOYSA-N 276.428 3.373 0 50 CGAA O=C1COc2ccc(Cl)cc2N1Cc1ccccc1F 9226130 BPALBRIUJMHSON-UHFFFAOYSA-N 291.709 3.405 0 50 CGAA Cc1cc(Cl)cc(SCC(=O)O)c1Cl 4859569 FZIAFGFOVHFYTQ-UHFFFAOYSA-N 251.134 3.479 0 50 CGAA COC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 38779935 URDXSDHDNSBKHI-UHFFFAOYSA-N 286.171 3.440 0 50 CGAA O=C(Nc1ccccc1F)c1ccc(-c2cn[nH]c2)o1 32587101 BHACJRGZTSQZFJ-UHFFFAOYSA-N 271.251 3.061 0 50 CGAA Nc1cc(C(=O)NC2CCCCC2)ccc1Br 32175963 LSULDEJNIWVXIS-UHFFFAOYSA-N 297.196 3.094 0 50 CGAA CCCNc1nc(-c2sc3ncnn3c2C)cs1 5468671 MIDZFJMZMFZFKO-UHFFFAOYSA-N 279.394 3.045 0 50 CGAA CN(Cc1cnn(C)c1)Cc1ccccc1-c1ccco1 214960230 WPIYSNIJXSKPLE-UHFFFAOYSA-N 281.359 3.312 0 50 CGAA Cc1ccccc1-n1c(-c2ccco2)n[nH]c1=S 6533989 HVPOKHPNVUVCMQ-UHFFFAOYSA-N 257.318 3.498 0 50 CGAA CCOc1ccccc1OCC(=O)c1ccccc1 35183378 HEULICLUBUORIT-UHFFFAOYSA-N 256.301 3.347 0 50 CGAA Cc1ccc(CN(C)Cc2cc(CN(C)C)cs2)o1 215275220 ZKLHXCUOUURIGZ-UHFFFAOYSA-N 278.421 3.343 0 50 CGAA CCc1cc(N2CCC(F)(F)CC2)n2nc(C)c(C)c2n1 72422242 ZTGUTMLFDBGTTP-UHFFFAOYSA-N 294.349 3.144 0 50 CGAA CC(C)[C@@H](NC(=O)c1cccc(N(C)C)c1)c1cccnc1 219381451 WRFCITUYQSKHQQ-QGZVFWFLSA-N 297.402 3.275 0 50 CGAA Cc1cccc2c1N[C@H](C1=CC[C@H]3C[C@H]1C3(C)C)NC2=O 239869337 CYKDCYYTNRRVMF-PEYYIBSZSA-N 282.387 3.469 0 50 CGAA C[C@@H](NC(=O)CCn1cccn1)c1ccc2c(c1)CCCC2 47668402 LUKPUMYLWQHLCJ-CQSZACIVSA-N 297.402 3.029 0 50 CGAA FC(F)(F)Cc1cc2c(Cl)ncnc2s1 225860523 DZSVALSILXNFGI-UHFFFAOYSA-N 252.648 3.450 0 50 CGAA COc1ccccc1Nc1nc(N(C)C)c2ccccc2n1 41146938 OSLXTINPEAAUTM-UHFFFAOYSA-N 294.358 3.448 0 50 CGAA CCOC(=O)C[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 149606056 ASJACRYUKHUULD-CLLJXQQHSA-N 297.395 3.118 0 50 CGAA CCc1c(-c2ccc(OC)c(Cl)c2)cnn1C 426534167 ZCTYURCGNUHRPL-UHFFFAOYSA-N 250.729 3.312 0 50 CGAA Nc1ccc2c(c1)c(Br)nn2[C@@H]1CCCCO1 252483803 FITFDPUUMBYADB-NSHDSACASA-N 296.168 3.080 0 50 CGAA CCOC(=O)Cc1c(Cl)cc(F)cc1Cl 263623084 DMQZVGWNCFHXJS-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA O=Cc1cc(Br)c(F)c(Br)c1 149413888 CTPDJMFFIYDQBV-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA CC(C)(C)n1ncc(N2CCC[C@H]2C2CC2)c(Cl)c1=O 1339573619 BGUHNQBRXTYJAP-NSHDSACASA-N 295.814 3.031 0 50 CGAA c1ccc2c(N[C@H]3CCOC[C@@H]3OCC3CC3)nccc2c1 1565510960 VMHSYCJKOIHRMW-IRXDYDNUSA-N 298.386 3.231 0 50 CGAA CN(Cc1cncnc1)C[C@]1(c2ccccc2)CC1(C)C 952871832 DKVDBMJQRPVZDZ-SFHVURJKSA-N 281.403 3.276 0 50 CGAA CC[C@@H](C)C(=O)Nc1cc(-c2nnc(C)o2)ccc1OC 952988818 PYEQQVDYVMURDK-SECBINFHSA-N 289.335 3.038 0 50 CGAA CCO[C@@H]1CCCN(C(=O)NC[C@H]2CCC[C@@H](C)C2)C1 195659552 QMWNVBMPSURGDX-QLFBSQMISA-N 282.428 3.023 0 50 CGAA C[C@@H]1CCCC[C@H]1CC(=O)N1CC[C@H](CCN(C)C)C1 1177527041 QUCXGHZVFTYNQO-PMPSAXMXSA-N 280.456 3.003 0 50 CGAA CCOP(=O)(CCc1ccc2c(c1)CCO2)OCC 1776005459 BYYCVIKANWFFTB-UHFFFAOYSA-N 284.292 3.430 0 50 CGAA CCCC[C@H](CC(=O)O)NC(=O)Cc1ccccc1Cl 223607416 XDBDGVYXVJUKGV-GFCCVEGCSA-N 297.782 3.032 0 50 CGAA CCc1cnc(C)nc1NCCCN(C)C1CCCC1 1529190993 RCFVCCVJXBAVBB-UHFFFAOYSA-N 276.428 3.024 0 50 CGAA CC1CCN(c2noc(-c3ccccc3)c2C(=O)O)CC1 1704311945 GNCJQGXQJYNSCS-UHFFFAOYSA-N 286.331 3.276 0 50 CGAA CC(C)(C)OC(=O)C(C)(C)NC(=O)OCc1ccccc1 115344874 LLSVSFBSNRNHKC-UHFFFAOYSA-N 293.363 3.033 0 50 CGAA C[C@H](NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1 13659257 BRQMAAYTTNWYKP-LBPRGKRZSA-N 292.338 3.019 0 50 CGAA Cc1nc(SC(C)C)[nH]c(=O)c1Cc1ccccc1 18067112 RWAQBTVROFKCIX-UHFFFAOYSA-N 274.389 3.170 0 50 CGAA Fc1ccc(I)cc1Cl 152693 OMASDGWBVAVFQZ-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro C[C@@H](c1ccc2ccccc2c1)N(C(=O)[C@@H](C)N)C1CC1 237444038 JRHLZCKNHGHUTM-OLZOCXBDSA-N 282.387 3.239 0 50 CGAA O=C(O)c1ccc(Oc2ccccc2Br)nc1 19476119 CQGHHUYDKPZUQC-UHFFFAOYSA-N 294.104 3.335 0 50 CGAA in-vitro CCOc1ccc(O[C@@H](C)c2nnc3n2CCCC3)cc1 863967278 POHRQCBLNXGJOB-LBPRGKRZSA-N 287.363 3.153 0 50 CGAA C[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccc2sccc2c1 262762120 QURREHYUOWPQQC-RISCZKNCSA-N 288.416 3.243 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)n1)c1ccc(F)cc1 161470490 QVBYHDZVLHQPAZ-UHFFFAOYSA-N 284.212 3.492 0 50 CGAA CC(C)c1nnc(NCc2ccc3c(c2)CCO3)s1 178774444 NLBGKNMPJQGLSK-UHFFFAOYSA-N 275.377 3.209 0 50 CGAA CC(C)Sc1nnc2c3ccccc3n(C)c2n1 66899 NYABXNLYFVTZRD-UHFFFAOYSA-N 258.350 3.017 0 50 CGAA c1ccc(-n2ccc(CN[C@@H]3C[C@@H]4CCC[C@@H]43)n2)cc1 897955946 ZIZPONZFVBZHDK-RRQGHBQHSA-N 267.376 3.151 0 50 CGAA CC(C)OC(=O)Nc1ccc(Br)cc1 395114 MGPOTYUNIPGUIA-UHFFFAOYSA-N 258.115 3.406 0 50 CGAA Cc1nnc2sc(-c3ccc(Cl)cc3Cl)nn12 385109 SSMCNHPZGZTEIN-UHFFFAOYSA-N 285.159 3.468 0 50 CGAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncccn1 392371 OSSICTUDXQZNKN-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA CC[C@H]1CCCCN1C(=S)NC(=O)c1ccc(F)cc1 458643 KNZQYSHZIBDYLA-ZDUSSCGKSA-N 294.395 3.105 0 50 CGAA O=C(NCc1ccco1)c1cccc(C(F)(F)F)c1 1055852 YNNCFQZWGFXGLZ-UHFFFAOYSA-N 269.222 3.228 0 50 CGAA CC(C)C[C@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1 2726781 OMICCYZZXIQVSP-CYBMUJFWSA-N 283.828 3.301 0 50 CGAA OCCc1nc2ccccc2n1Cc1cccc(Cl)c1 8786075 GUPXTPZIRLMXFY-UHFFFAOYSA-N 286.762 3.273 0 50 CGAA FC(F)(F)c1nsc(N2CCC[C@@H]3CCC[C@@H]32)n1 225388659 VAQBDOVPAMHWKB-YUMQZZPRSA-N 277.315 3.326 0 50 CGAA CCn1nccc1C(=O)Nc1c(Cl)cccc1Cl 1429174 QIZUBTLPVYSGIU-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA Cc1cc(C)nc(N(C)Cc2csc(C(C)C)n2)n1 65507796 MGSTYXPKWBGKOK-UHFFFAOYSA-N 276.409 3.310 0 50 CGAA COC(=O)c1sc2ccccc2c1-n1cccc1 4050372 PYHLVVUFCLPJGY-UHFFFAOYSA-N 257.314 3.479 0 50 CGAA COc1ccc2c(c1)CCC[C@@H]2N1Cc2ncccc2C1=O 65393398 DUCOEUSOEJOREY-KRWDZBQOSA-N 294.354 3.124 0 50 CGAA CC(C)C(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 20745391 LGBWKRLKEHYGDF-UHFFFAOYSA-N 276.767 3.362 0 50 CGAA biogenic CCCN(Cc1cccc(OC)c1OC)CC1CC1 23281254 VIYQUKCFIQYNCF-UHFFFAOYSA-N 263.381 3.326 0 50 CGAA C[C@](O)(CN[C@H]1CC[C@@H]1c1ccccc1)c1cccs1 252536991 KBNUGDOXVNCZBK-VYDXJSESSA-N 287.428 3.491 0 50 CGAA Fc1ccc(-c2cnn3c4c(cnc23)CCC4)cc1 67630655 PGAUTKMTLSPIQR-UHFFFAOYSA-N 253.280 3.024 0 50 CGAA COc1ncccc1-c1nc2c(C)cccc2cc1CO 67676062 SPEJZUJOBXHBAO-UHFFFAOYSA-N 280.327 3.106 0 50 CGAA O=C(O)c1cc2cc(Cc3cccnc3)ccc2o1 1495 VHWFITPGPFLBGT-UHFFFAOYSA-N 253.257 3.117 0 50 CGAA biogenic,in-man Fc1ccc(N2CCC[C@H](c3nccs3)C2)nc1 253415448 DIGFALBCUGNDQO-JTQLQIEISA-N 263.341 3.061 0 50 CGAA Fc1ccc2nc([C@@H]3CCCN3Cc3cccnc3)[nH]c2c1 72435473 JELJKPQZQBQLPB-INIZCTEOSA-N 296.349 3.434 0 50 CGAA C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccco2)N[C@@H]1c1ccco1 35588678 DJJVQCGLMLNPSW-DJBIQUGXSA-N 259.305 3.100 0 50 CGAA CSCCCN(C)Cc1cccc2ncccc12 72158956 VDDNYBQBZXMVTH-UHFFFAOYSA-N 260.406 3.420 0 50 CGAA Cc1nc(CN(C)Cc2cc(-c3ccccc3)no2)co1 72133683 JLMILKDQPJDASP-UHFFFAOYSA-N 283.331 3.270 0 50 CGAA CC[C@@H]1C[C@H]1C(=O)N1CCC(c2ccc(OC)cc2)CC1 450005423 OGXQXTODIHVLMU-CXAGYDPISA-N 287.403 3.447 0 50 CGAA COc1ccccc1-c1ccc(-c2ccc(CO)cc2)nn1 215327864 PRIQNZOQAXGERR-UHFFFAOYSA-N 292.338 3.312 0 50 CGAA COC[C@H]1CCCCN1Cc1cnc(-c2ccccc2)nc1 215450981 ZUELZLTZYPDBIL-QGZVFWFLSA-N 297.402 3.145 0 50 CGAA C[C@H](NC(=O)CC1=CCCCC1)c1nc(C(C)(C)C)no1 174673769 WXVDSWGAUZPPOC-NSHDSACASA-N 291.395 3.435 0 50 CGAA CNc1cc(C)nc(-c2ccc([C@H](C)N(C)C)cc2)n1 97243660 QTHDJNYGVKWAKB-LBPRGKRZSA-N 270.380 3.116 0 50 CGAA CC(=O)Oc1cc2c(cc1C=O)C(C)=CC(C)(C)N2C 334160382 CKXANISFSNLTAL-UHFFFAOYSA-N 273.332 3.056 0 50 CGAA CCc1cnc(N[C@@H](c2ccccn2)C(C)C)nc1 95387132 VXHQTSJTQHBRHC-CQSZACIVSA-N 256.353 3.243 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H]2N=NN(c3ccccc3)[C@H]21 239297227 DTOWKPOLEWHJNG-UKRFAEJPSA-N 251.333 3.453 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCc1c(F)cccc1Cl 337356960 BQSLUIVTDUUCGB-SECBINFHSA-N 255.720 3.141 0 50 CGAA C[C@@]1(CCc2ccccc2)CCN(CCCC(=O)O)C1 267593471 JXUNTPOJNNQTOR-QGZVFWFLSA-N 275.392 3.196 0 50 CGAA CCOCC1(CNC(=O)c2ccccc2Cl)CCC1 534629933 BFNBNZRUYWZWNS-UHFFFAOYSA-N 281.783 3.277 0 50 CGAA CC(C)c1nccc(CN(Cc2ccncc2)C2CC2)n1 952989389 MEVFPHKXGYUXHO-UHFFFAOYSA-N 282.391 3.160 0 50 CGAA CCNC(=O)c1ccc(Br)c2ccccc12 85477309 UBUYABXHVVBJQY-UHFFFAOYSA-N 278.149 3.352 0 50 CGAA in-vitro C[C@H](NC[C@@H]1CCCCO1)c1cccc(-n2ccnc2)c1 170088204 CNYLBGQCNMPGAD-YOEHRIQHSA-N 285.391 3.092 0 50 CGAA CCOC1CCN(c2cc(C(F)(F)F)ccn2)CC1 301499069 FBAGOGRAEGISIN-UHFFFAOYSA-N 274.286 3.106 0 50 CGAA CCc1nnc(COc2cc(C)nc3ccccc23)o1 192193630 SYNKXMSUVPNYGY-UHFFFAOYSA-N 269.304 3.068 0 50 CGAA Cc1nc(C(C)C)sc1[C@H](C)N(C)CC1(C(=O)O)CC1 652433790 GKAKLMMWPXWHJK-NSHDSACASA-N 296.436 3.433 0 50 CGAA Cc1ncc(CN(C)Cc2nc(C(C)C)ns2)s1 585136592 MDQRQQJJCLIGHY-UHFFFAOYSA-N 282.438 3.058 0 50 CGAA Cc1cc(C)n(CCCN(C)[C@@H]2CCC(C)(C)C2)n1 1857674218 YERCACATRBKQCY-OAHLLOKOSA-N 263.429 3.401 0 50 CGAA Cc1nnc(NC[C@H]2CCCN2C(C)C)c2ccccc12 1506422049 NUSTULOANHHARY-CQSZACIVSA-N 284.407 3.223 0 50 CGAA CCc1c(C)noc1NC(=O)[C@@H]1CCc2ccccc21 1529100700 WIVZMASVXZENJJ-CQSZACIVSA-N 270.332 3.214 0 50 CGAA COc1ccccc1CN[C@H]1COCc2ccccc21 225974761 FDZVKDVYMUKHKG-INIZCTEOSA-N 269.344 3.056 0 50 CGAA CC[C@H]1CCCCN1C(=O)Nc1ccc(OC)cc1 6731531 MXZUVAFSOFJUGI-ZDUSSCGKSA-N 262.353 3.492 0 50 CGAA COc1cccc2c(C)cc(N3C[C@H](C)O[C@@H](C)C3)nc12 16671228 NDZFBWYUBQTKDU-STQMWFEESA-N 286.375 3.165 0 50 CGAA COc1ccc(CCNCc2ccccc2F)cc1 19721052 FNZDGGULSZWIDM-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA C[C@@H](CN(C)C)n1ccnc1-c1ccc2ncccc2c1 1857694120 BLHCBYCQQDZEED-ZDUSSCGKSA-N 280.375 3.221 0 50 CGAA Oc1ccc(-c2nccn2[C@@H]2C[C@H]2c2ccccc2)cn1 1875249123 JFWOQLPYOXVUSN-LSDHHAIUSA-N 277.327 3.379 0 50 CGAA COc1cc2c(cc1OCc1ccccc1)CCN=C2 3122029 ZIRDRQBTZSUXQD-UHFFFAOYSA-N 267.328 3.249 0 50 CGAA in-vitro Oc1nc(-c2ccncn2)nc2cc(Cl)c(Cl)cc12 345344079 LJPMWCKMESQALW-UHFFFAOYSA-N 293.113 3.099 0 50 CGAA Cc1nonc1CN[C@@H]1CCCOc2ccc(Cl)cc21 872137745 WCTAINLYWIKFOL-GFCCVEGCSA-N 293.754 3.035 0 50 CGAA C[C@H]1CCCC[C@@H]1CC(=O)N1Cc2c[nH]nc2C[C@@H](C)C1 952993936 LWVWYNFQLDBTGT-HZSPNIEDSA-N 289.423 3.147 0 50 CGAA C=CC(=O)N[C@H](C)Cc1cccc(OC2CCCC2)c1 1875365982 HTWNWQATLQMXHP-CYBMUJFWSA-N 273.376 3.241 0 50 CGAA Cc1cccc2c(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)nccc12 1875307994 OVBFSJNCFUYTQR-KKUMJFAQSA-N 292.382 3.485 0 50 CGAA O=C1C[C@@H](c2ccccc2F)c2cc3c(cc2N1)OCO3 33645 ZATXKRWFYGRWRB-JTQLQIEISA-N 285.274 3.029 0 50 CGAA Cc1cc([C@H](C)N)ncc1-c1ccnc(C(F)(F)F)c1 218237403 VVAIOLLXNSNFIJ-VIFPVBQESA-N 281.281 3.491 0 50 CGAA CC[C@@H]1CCC[C@@H](NCc2cn(CC(C)C)nn2)CC1 2325776954 PWAHVVQKCLMVDC-HUUCEWRRSA-N 278.444 3.383 0 50 CGAA O=C(Nc1cnn2cccnc12)[C@@H]1CCC[C@@H]2CCCC[C@@H]21 2325818454 CNVAKAPBAANMNY-MELADBBJSA-N 298.390 3.274 0 50 CGAA CCOC(=O)c1c(-c2ccc(C)o2)csc1N 91801 BGFHMNNBBDLFDU-UHFFFAOYSA-N 251.307 3.075 0 50 CGAA COc1ccccc1CNCc1ccc(OC)c(OC)c1 172114 FECSVWAYVHURCC-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA biogenic O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCO1 253642 PKEQXGWRIOAQRJ-JTQLQIEISA-N 260.120 3.111 0 50 CGAA C[C@@H](CC(=O)NCCc1ccc(O)cc1)c1ccccc1 405519 ORUCVFUHHYXURC-AWEZNQCLSA-N 283.371 3.245 0 50 CGAA Cc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)C 473091 DNLRMCDEUHIVES-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cs1 1055475 IWEFYYXOXITCSS-UHFFFAOYSA-N 275.329 3.080 0 50 CGAA O=C(C(c1ccccc1)c1ccccc1)n1cccn1 2741402 LDLHVOUHZVDGJG-UHFFFAOYSA-N 262.312 3.355 0 50 CGAA COc1ccccc1NC(=O)Cc1ccc(C)c(C)c1 3481776 HZFPOKJLQMHNQS-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA O=S(=O)(Cc1ccccc1)NC1CCCCCCC1 4814294 IXMLBCPZZOBIKB-UHFFFAOYSA-N 281.421 3.219 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccccc2)cc1 6728585 QZCURYVMZGXGLI-CYBMUJFWSA-N 269.344 3.115 0 50 CGAA CCNC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 8292361 CXIPJVVHTIXGLF-CYBMUJFWSA-N 269.344 3.257 0 50 CGAA O=C(CCc1ccccc1Cl)Nc1cccnc1 21329937 URFHYBDLDDFTRA-UHFFFAOYSA-N 260.724 3.306 0 50 CGAA Cc1nc(N2C[C@H](C)C[C@@H](C)C2)nc2c1C(=O)C[C@H](C)C2 103162139 SBVDWOFDNDNJGU-IJLUTSLNSA-N 287.407 3.032 0 50 CGAA CCC(=O)Nc1ccc(N2CCCCC2)c(F)c1 21577075 DWFMCSSVPZOLLN-UHFFFAOYSA-N 250.317 3.165 0 50 CGAA CC(C)(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1 55029591 JHUSMJHDLXXVJT-NSHDSACASA-N 262.180 3.415 0 50 CGAA Cc1ccc2cc(CN3CCCCC34CC4)c(=O)[nH]c2c1 67968046 QKFVYEWUEAEKQI-UHFFFAOYSA-N 282.387 3.355 0 50 CGAA CCOCCCNc1cc(C)c2cccc(OC)c2n1 23634647 FBQVFXPJTMZLHI-UHFFFAOYSA-N 274.364 3.390 0 50 CGAA NC(=S)N1N=C(c2cccs2)C[C@H]1c1ccccc1 34797507 BIKIMXKMVLLSSR-LBPRGKRZSA-N 287.413 3.143 0 50 CGAA Cc1nn(CC(=O)N[C@@H](C)c2ccccc2)c(C)c1Cl 4753350 AEIXCPROCWMTML-JTQLQIEISA-N 291.782 3.031 0 50 CGAA CCCc1nnc(S)n1-c1ccc(F)c(Cl)c1 6391358 MBTGTWLRNBUMAR-UHFFFAOYSA-N 271.748 3.301 0 50 CGAA Cc1cc(C)n(CCCN[C@@H]2CCc3ccccc3C2)n1 120742981 YBWORVHFZOBETI-GOSISDBHSA-N 283.419 3.037 0 50 CGAA CCc1cc(NC(=O)c2cnc(C(C)C)s2)nc(C)n1 151187316 JJZJSRGFSWFTEQ-UHFFFAOYSA-N 290.392 3.180 0 50 CGAA C[C@H]1[C@@H]2CC=CC[C@]2(c2ccccc2)[C@H](C)S1(=O)=O 71786052 KETJKXNNUFPDLU-DARAHFNDSA-N 276.401 3.096 0 50 CGAA O=C(N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21)c1ccccc1 120414014 IIHSSEFLIGMCPO-YESZJQIVSA-N 263.340 3.145 0 50 CGAA Cc1ccccc1C1=NN=C(Nc2ccccn2)SC1 128410975 HNDSLEDAKPJVJT-UHFFFAOYSA-N 282.372 3.309 0 50 CGAA CC[C@H]1[C@@H](C)C[C@@H]2[C@H]3CCC(OC)(OC)[C@H]3CC(=O)[C@H]12 71786237 JPHPRAHEHKLXCB-FCUGXXHSSA-N 280.408 3.273 0 50 CGAA c1ccc2oc(CN3CC(c4ccncc4)C3)cc2c1 72168929 UOLWZYAOBYYDAP-UHFFFAOYSA-N 264.328 3.427 0 50 CGAA CC[C@@H](C)c1ccccc1OCC(=O)N1CCCC1 49824145 UBAPYUXAAKIAJT-CYBMUJFWSA-N 261.365 3.201 0 50 CGAA C[C@H](c1ccccc1)c1nccn1-c1ccc(C(N)=O)cc1 82160966 CPTUVVBWKDEMCY-CYBMUJFWSA-N 291.354 3.123 0 50 CGAA Cc1[nH]nc(C(=O)N[C@H]2CCCCC23CCCC3)c1C 291438399 HLIXESHPXQQVNE-ZDUSSCGKSA-N 275.396 3.259 0 50 CGAA O=C(c1ncc(F)cc1F)N1CC[C@H](C2CCCCC2)C1 221312095 ADTHNQCJSJJHCB-LBPRGKRZSA-N 294.345 3.402 0 50 CGAA c1ccc(CSCCc2nc([C@@H]3CCOC3)no2)cc1 96140889 IPMWAUBFBYHZEI-CYBMUJFWSA-N 290.388 3.049 0 50 CGAA CC[C@H](Nc1nc(C)nc(C)c1C)c1cn2cccnc2n1 91364548 QVCGSCBLGNNCAQ-ZDUSSCGKSA-N 296.378 3.008 0 50 CGAA O=C(O)CSc1nc(Cl)cc2ccccc12 95099988 HYQAPRSUNUGLJQ-UHFFFAOYSA-N 253.710 3.065 0 50 CGAA C[C@@H]1CCN2c3ccccc3CC3(C(=O)CCCC3=O)[C@H]2C1 248342338 XVGAZAVZCNSFAA-CZUORRHYSA-N 297.398 3.156 0 50 CGAA O=C(O)c1c(F)ccc(Br)c1Br 263624258 OTXYOLMZGNVFJA-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@@H]1CCCOC1 584892086 MBGBXUYEGWWQKK-CYBMUJFWSA-N 292.810 3.441 0 50 CGAA CCO[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)C1(C)C 170636727 QGFUHMCRGLXWCO-VXGBXAGGSA-N 255.402 3.085 0 50 CGAA Cc1cccc(C)c1CN[C@H](Cc1ccccc1)C(=O)O 1594400863 VNKMIMBXLSZTFM-QGZVFWFLSA-N 283.371 3.089 0 50 CGAA CC(C)=CCC[C@@H](C)NC[C@H]1CC[C@@H](c2nc(C)no2)O1 275493376 JDVVCWNFKSOANI-YUELXQCFSA-N 293.411 3.323 0 50 CGAA c1ccc(C(c2ccccc2)N2CC3(CCNC3)C2)cc1 95644170 SYMQBAASXLKRNK-UHFFFAOYSA-N 278.399 3.071 0 50 CGAA in-vitro Cc1noc(C)c1CC(=O)N1CCC=Cc2ccccc21 190122981 PIZHFUGVVPJIBH-UHFFFAOYSA-N 282.343 3.284 0 50 CGAA Fc1ccccc1C[C@H]1CCCCN1Cc1csnn1 649794842 VRCVYLKHWIPBOP-CQSZACIVSA-N 291.395 3.274 0 50 CGAA O=C(Nc1cc(Cl)nc2ccccc12)[C@H]1CCCO1 585126194 ROBXJMOLRBYANS-GFCCVEGCSA-N 276.723 3.006 0 50 CGAA CC(C)c1ccc([C@@H]2C[C@H]2NC(=O)C(C)(F)F)cc1 1615575015 KBYZPXXEZLAGOB-QWHCGFSZSA-N 267.319 3.437 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(C)c1 444555 ZGGMGJRQJXTUME-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA COc1cccc(NC(=O)COc2cccc(Cl)c2)c1 94103 KQCZJYJFGWWABC-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)Cc1ccccc1Cl 1529106370 NNPRWPLJNLWBQQ-UHFFFAOYSA-N 291.782 3.126 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 341634 ZAPZUCXUDCYDTB-UHFFFAOYSA-N 275.691 3.321 0 50 CGAA O=C(O)c1cc(OCc2ccc(Cl)cc2)ccc1O 216752713 MCYJRWMNUJVHDT-UHFFFAOYSA-N 278.691 3.323 0 50 CGAA COc1ccc(/C=C/C(=O)N2CCCC[C@H]2C)cc1 474704 WZZFOZUDPSMDGZ-RUNBWSAHSA-N 259.349 3.109 0 50 CGAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ncccn2)cc1 475950 ZPLZTABXDFDKST-JXMROGBWSA-N 281.359 3.426 0 50 CGAA COc1ccc(Oc2ccc3ccncc3c2)cn1 1800414520 ROTWDTUGERXBJO-UHFFFAOYSA-N 252.273 3.431 0 50 CGAA CC(=O)c1cnc(NCc2ccc3c(c2)CCCC3)nc1C 1772703677 HUTHBNSHVOWAGL-UHFFFAOYSA-N 295.386 3.479 0 50 CGAA O=C(Nc1ccc(F)cc1)c1ccc(F)cc1F 5558759 KAZFQCIQXFLFKR-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CC(C)c1ccc([C@@H](C)NC(=O)[C@H]2CCCO2)cc1 12382942 XROJQAUWBULDQX-IUODEOHRSA-N 261.365 3.166 0 50 CGAA COc1ccc2cc(CNc3ccccc3)c(=O)[nH]c2c1 12493290 PIISNZVHWGNMMP-UHFFFAOYSA-N 280.327 3.149 0 50 CGAA CCc1ccc(C(=O)Nc2ncc(C)s2)s1 13329771 OYPFVGLVKVVUDY-UHFFFAOYSA-N 252.364 3.328 0 50 CGAA COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1O 19770745 YDQQULBSEAGHCV-UHFFFAOYSA-N 295.294 3.314 0 50 CGAA COc1cccc(-c2cnc(NC(=O)c3occc3C)[nH]2)c1 1875248987 CJSVTPZLKKRQRR-UHFFFAOYSA-N 297.314 3.239 0 50 CGAA O=C(Nc1cc(Cl)c2ccccc2n1)[C@@H]1CCCO1 585085437 KYMSSNBUWZKRHM-LBPRGKRZSA-N 276.723 3.006 0 50 CGAA O=C(O)c1ccc(Cl)c(-c2ccc3c(c2)OCO3)c1 32003956 NTLUFPJEGYDILE-UHFFFAOYSA-N 276.675 3.434 0 50 CGAA in-vitro Cc1cccc(-c2cccc(C(=O)N3CCC(O)CC3)c2)c1 906047489 JGBHSICZSBMYEU-UHFFFAOYSA-N 295.382 3.259 0 50 CGAA C[C@@H]1Cc2c(Cl)c(Br)cc(F)c2CN1 1857782237 XHTAHWINGTTWKI-RXMQYKEDSA-N 278.552 3.276 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1cnc2ccc(F)cc2c1 1875378690 JBXNJULTXQEWKY-IFXJQAMLSA-N 274.339 3.093 0 50 CGAA C=CC(=O)Nc1nc(Cc2ccccc2)c(C)s1 1776000358 XCRYGFIDSFWLLX-UHFFFAOYSA-N 258.346 3.167 0 50 CGAA Cc1oc2ccccc2c1CN[C@@H](C)c1nccn1C 184722015 HVGDUCGPJMAHDE-NSHDSACASA-N 269.348 3.326 0 50 CGAA Clc1ccc(-c2noc(C[C@@H]3CCCNCC3)n2)cc1 572150697 CFCIIIBORLUNGR-LLVKDONJSA-N 291.782 3.322 0 50 CGAA CCCC[C@@H]1CN(c2nc(C)ns2)C[C@H](C(C)C)O1 2100554698 AIYAVRWDAJTQPE-CHWSQXEVSA-N 283.441 3.267 0 50 CGAA Cc1ccc(CNC(=O)[C@@H](C)Oc2ccccc2)cc1 30730 XVONRDSFTXGCDZ-CQSZACIVSA-N 269.344 3.079 0 50 CGAA CCc1ccccc1NC(=O)[C@H]1COc2ccccc2O1 130512 OXTFYZVSHLJBLB-MRXNPFEDSA-N 283.327 3.028 0 50 CGAA CC[C@H](Sc1nc2ccccc2n1CC)C(=O)O 202025 JYHMGYVPBMLDQO-NSHDSACASA-N 264.350 3.012 0 50 CGAA COc1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 4839468 KYMQAEUQVLIIIQ-UHFFFAOYSA-N 293.326 3.133 0 50 CGAA CCCC[C@H](C)C(=O)N1CCC(C2CCOCC2)CC1 225699002 UQAPQJUCTJGBII-AWEZNQCLSA-N 281.440 3.478 0 50 CGAA CCN(C)C(=O)N1CCC[C@H](c2ccccc2)CC1 344402832 AUOQOPLEJWTFCF-HNNXBMFYSA-N 260.381 3.328 0 50 CGAA CCOc1ncc(Br)cc1C(F)(F)F 118793196 WUHXIXABYWXDQD-UHFFFAOYSA-N 270.048 3.262 0 50 CGAA CCCCN(Cc1ccccc1C)C(=O)c1cc(N)ccn1 55224824 WTETYVSMHVTFNT-UHFFFAOYSA-N 297.402 3.415 0 50 CGAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cccc(Cl)c1 100937009 VSLCGQVZDUGCLD-RYUDHWBXSA-N 263.724 3.020 0 50 CGAA CC(C)c1cc(C(=O)N(C)[C@@H](C)c2nccs2)no1 65398176 PZLYSLYUSYNEOP-VIFPVBQESA-N 279.365 3.088 0 50 CGAA O=C1O[C@@H](c2ccc3c(c2)CCC3)c2ccccc21 1395020 VPGLYMHECAWEON-INIZCTEOSA-N 250.297 3.435 0 50 CGAA CN(C)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1 3125093 CCRGOGHJUAXGBK-OUKQBFOZSA-N 282.343 3.493 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc(C2(C)OCCO2)c1 3883440 YRAYVUSTMBNSOH-UHFFFAOYSA-N 279.336 3.253 0 50 CGAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(O)cc1 71279989 TZINRTVVYOWOOF-GFCCVEGCSA-N 271.320 3.293 0 50 CGAA COCCC1(C)CN(C(=O)c2cccn2C2CCCC2)C1 356569233 UXSQPKIEFAGTQE-UHFFFAOYSA-N 290.407 3.102 0 50 CGAA Cc1c(Br)cccc1N[C@@H]1CCO[C@@H]1C 128587203 VGLGJBVOQJUUCM-BXKDBHETSA-N 270.170 3.347 0 50 CGAA c1sc(N2CCCCCC2)nc1[C@@H]1CCOC1 336026136 XAVRZCRCHKJXNM-LLVKDONJSA-N 252.383 3.027 0 50 CGAA Cc1occc1C(=O)N1Cc2ccccc2OC[C@H]1C 336392739 TWXOIQLBHCANIR-LLVKDONJSA-N 271.316 3.011 0 50 CGAA COC(=O)c1cccc(-c2ccccc2OC)c1C 97757113 BMCUJOXTGNYSRX-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA O=C(c1cc(Cl)c[nH]1)N(CC1CCC1)C[C@@H]1CCCO1 97743272 SFAXPCBFONKMKP-ZDUSSCGKSA-N 296.798 3.089 0 50 CGAA Cc1ocnc1C(=O)N(Cc1ccccn1)C1CCCCC1 97822939 SRRZBJCCGMXCPP-UHFFFAOYSA-N 299.374 3.353 0 50 CGAA CCCc1nnc(NCc2cn[nH]c2-c2cccc(C)c2)o1 181683147 MPPGVGMOUBAGCB-UHFFFAOYSA-N 297.362 3.333 0 50 CGAA CCN(CC)CCN(Cc1cccnc1)Cc1ccco1 182055370 JZTNAFUWBUANBN-UHFFFAOYSA-N 287.407 3.019 0 50 CGAA Oc1nc(-c2ccccc2)nc2nc(Cl)c(Cl)nc12 253536348 WJVWNNNACHMQBZ-UHFFFAOYSA-N 293.113 3.099 0 50 CGAA CC[C@H](NC(=O)c1ccc(O)cc1F)c1cc(C)ccn1 534666107 GJJRFWQFTLYHJX-AWEZNQCLSA-N 288.322 3.116 0 50 CGAA O=C(O)c1c(OC(F)F)ccc(Cl)c1Cl 263624276 OXNGJUHEEVKTFC-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Cc1nnc(CN2C[C@@H]3CCCC[C@]32c2ccccc2)n1C 685939786 ZEPQNQYXNMHJBZ-WMZOPIPTSA-N 296.418 3.025 0 50 CGAA O=c1[nH]c(CC2CC2)nc2sc3ccccc3c12 170591063 FFNRYRRAWXXGOX-UHFFFAOYSA-N 256.330 3.090 0 50 CGAA CCCc1cc(Oc2cc(F)ccc2F)n2ncnc2n1 171564126 NEPVFOJXAZYLQX-UHFFFAOYSA-N 290.273 3.147 0 50 CGAA Cn1ccc2cccc(NC(=O)c3ccccc3)c21 191596802 UDVOJLGGOLFBLE-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA O=C(O)[C@@H]1CCN(C(=O)CC2CCCC2)[C@H]2CCCC[C@H]21 659196474 VPNRPMXRWVNGHU-ZNMIVQPWSA-N 293.407 3.059 0 50 CGAA Cc1nc(C2CC2)ccc1C(=O)OCc1nc(C)c(C)o1 585086582 UETHSUSQGRRHSC-UHFFFAOYSA-N 286.331 3.229 0 50 CGAA CO[C@@H]1CCCC[C@@H]1NCCc1cccc(Cl)c1 292774 IKKFMIKMRRQBEN-LSDHHAIUSA-N 267.800 3.430 0 50 CGAA CN(Cc1ccsc1)C(=O)c1cccn1C1CC1 1857702371 KONNAFDSVJTPDX-UHFFFAOYSA-N 260.362 3.157 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(=O)O 4203467 SWJIXFKVVPTMPQ-UHFFFAOYSA-N 271.700 3.385 0 50 CGAA in-vitro Cc1cc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)on1 1772814240 PGWKDKIJROLNLK-NSHDSACASA-N 281.315 3.159 0 50 CGAA Cc1cc2cc(C(=O)N3CCC[C@@H](C4(O)CC4)C3)ccc2o1 1772816206 IRTZUPOAVKJIDM-OAHLLOKOSA-N 299.370 3.118 0 50 CGAA CC(C)Cc1nc(CN(C)c2ncc(Cl)cc2F)no1 1772706058 XMJCOBQPYBWFFD-UHFFFAOYSA-N 298.749 3.092 0 50 CGAA COc1cccc(CNCc2ccc(F)cc2)c1OC 172210 WNGUYSAZLYGHJL-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA in-vitro Cc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1 6731600 ZYZXTQQEMXSNLC-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1 34792477 NNRKLQFGDYCULE-HNNXBMFYSA-N 298.386 3.015 0 50 CGAA in-vitro C[C@H](C(=O)N1CCO[C@H](c2cccc(F)c2)C1)C(C)(C)C 265169452 CVLUORGMGJJIFC-DOMZBBRYSA-N 293.382 3.408 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cccc(F)c1 250105521 DHKFFWGCTJKJLF-CFVMTHIKSA-N 277.339 3.043 0 50 CGAA C[C@H](NC(=O)C[C@@H]1CC[C@@H]1N)c1cccc2ccccc12 1875317279 SZJURFSXWYZZEZ-JDFRZJQESA-N 282.387 3.144 0 50 CGAA Cn1nncc1CNc1ccc(Cl)c(C(F)(F)F)c1 166959124 QVGLJBKTTNDAAP-UHFFFAOYSA-N 290.676 3.099 0 50 CGAA CC(C)OC1CCC(N[C@H]2CCOC23CCCC3)CC1 903126459 BYLKXVFUJCJMNP-GPANFISMSA-N 281.440 3.414 0 50 CGAA C[C@@H](NC=O)c1nc2ccccc2n1Cc1ccccc1F 4810373 ZPYQNXUKGSKLTQ-GFCCVEGCSA-N 297.333 3.031 0 50 CGAA C=CC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 2080384118 XJDKBLWACSJMEW-HNNXBMFYSA-N 295.386 3.188 0 50 CGAA Cc1ccc2ncc(C(=O)N[C@H]3CCOC(C)(C)C3)cc2c1 2325779816 GCVUOHJVSSJZMO-HNNXBMFYSA-N 298.386 3.231 0 50 CGAA CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1 29972 JSCIRVQFJPGXLS-UHFFFAOYSA-N 281.355 3.284 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1C 102924 CRVNXBKXSDJEQW-KGLIPLIRSA-N 275.348 3.133 0 50 CGAA COc1ccc(NC(=O)NCc2ccccc2)cc1 170870 FTUQBXBQWXKLLJ-UHFFFAOYSA-N 256.305 3.017 0 50 CGAA O=c1sc2ccccc2n1Cc1ccc(F)cc1 211436 UCZQUUHHEUXKMO-UHFFFAOYSA-N 259.305 3.250 0 50 CGAA Cc1cc(C(=O)O)c(NC(=O)c2ccccc2)s1 227476 XZHVPTXVAUKGJC-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA Cc1cc(C)n(CC(=O)n2c(C)c(C)c3ccccc32)n1 310726 LPAZGYYMDMKYAQ-UHFFFAOYSA-N 281.359 3.412 0 50 CGAA O=C(Nc1ccc(Cl)cn1)NC1CCCCC1 448009 AFJVDWGRHOVKQW-UHFFFAOYSA-N 253.733 3.189 0 50 CGAA O=C1c2cc3ccccc3cc2C(=O)N1Cc1ccco1 576031 AVBMXHLNGPTCLG-UHFFFAOYSA-N 277.279 3.229 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2 3556153 QNHVZYVOBJBXLV-UHFFFAOYSA-N 281.355 3.365 0 50 CGAA Cc1cc2c(cc1C)[C@H](c1ccncc1)CC(=O)N2 4413729 WOBJZHUBPAGZCK-ZDUSSCGKSA-N 252.317 3.173 0 50 CGAA Cc1cccc(CSCC(=O)Nc2nccs2)c1 4520027 DNJKUSZHHZHZKZ-UHFFFAOYSA-N 278.402 3.323 0 50 CGAA COc1cc2c(cc1OC)[C@@H]1Nc3ccccc3CN1CC2 4759771 XEEHFHPNPSXWEG-GOSISDBHSA-N 296.370 3.186 0 50 CGAA O=C(Nc1cc(F)ccc1F)c1ccc(F)cc1F 4810179 CIXAWRCVKKHRAI-UHFFFAOYSA-N 269.197 3.495 0 50 CGAA Cc1cccc(NC(=O)c2ccc(Br)cc2)n1 6234297 KKOSZUFBVHBOLY-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)Nc1cccc(F)c1 6726890 QCKMKIHOBLKHLQ-UHFFFAOYSA-N 288.278 3.476 0 50 CGAA Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nc2cc(C)on2)c1 6844610 ANVXVZJUGDQERX-JTQLQIEISA-N 294.738 3.351 0 50 CGAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 7886014 UZZVAEUKKBXWKZ-QGZVFWFLSA-N 294.354 3.424 0 50 CGAA Clc1ccc(C2=NNC[C@H]2c2ccccc2)cc1 8698533 SKLKZKAMWPQZLM-AWEZNQCLSA-N 256.736 3.431 0 50 CGAA CCOC(=O)c1cccc(OC(=O)c2ccccc2F)c1 9880836 ZUUQOQPZPWPMJO-UHFFFAOYSA-N 288.274 3.222 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2C1 100528632 QBXQHNNYWQIYEP-OKILXGFUSA-N 273.307 3.062 0 50 CGAA CCC[C@H](C)NC(=O)c1ccc(CN2CCCC2)cc1 10338444 INHIEMRZCFJTGY-AWEZNQCLSA-N 274.408 3.201 0 50 CGAA Nc1c(C(=O)C2CC2)oc2ccc(Br)cc12 52428 ABXZJBMHIILAJG-UHFFFAOYSA-N 280.121 3.370 0 50 CGAA COC(=O)C(C)(C)c1nc(-c2ccco2)sc1C 253393956 PVLNBOBPMLWKGR-UHFFFAOYSA-N 265.334 3.162 0 50 CGAA CC1(C)[C@@H](C(=O)Nc2cccc(F)c2)CC[C@]1(C)C(=O)O 4717958 AOXBTQRAYTUQPX-MLGOLLRUSA-N 293.338 3.291 0 50 CGAA CCOc1cc(/C=C/c2cc(O)nc(C3CC3)n2)ccc1O 436934142 RVRLOJQVXCHXSY-XVNBXDOJSA-N 298.342 3.334 0 50 CGAA O=C(c1ccccc1-c1ncc[nH]1)N1C[C@H]2CC=CC[C@H]2C1 71758816 QAVJRELXTXWQKS-OKILXGFUSA-N 293.370 3.115 0 50 CGAA COCCCn1nc2cc(Br)ccc2c1C 218900834 RWFYWVVBRJKMPD-UHFFFAOYSA-N 283.169 3.144 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)C[C@H]1NC[C@H]1CCN(C2CC2)C1 241447036 NQRKRMQCMMKSOK-QGWWYQLQSA-N 284.447 3.253 0 50 CGAA Cc1ccc(C)c(C(=O)N(C)C2CCSCC2)c1 220637948 YCULHRHZZRLUHO-UHFFFAOYSA-N 263.406 3.271 0 50 CGAA CCOC(=O)Cc1ccc(Br)c(Cl)c1 231166619 DRWJGYJMJRSSNG-UHFFFAOYSA-N 277.545 3.208 0 50 CGAA Cc1cc(NC[C@@]2(C)CCCO2)nc(-c2ccccc2O)n1 91818615 MYQBVAMTTSWFQZ-QGZVFWFLSA-N 299.374 3.139 0 50 CGAA c1nc(CNc2ncc(C3CCOCC3)s2)cs1 295807369 CLTWMTOGKZQUBK-UHFFFAOYSA-N 281.406 3.106 0 50 CGAA Cc1cnc(C)c(NC[C@H]2CCN(C3CCCCC3)C2)n1 534587349 WORLNJSEWHOMDV-OAHLLOKOSA-N 288.439 3.160 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1sccc1Cl 584891635 QCBTZHRLKJJAEF-LURJTMIESA-N 283.784 3.232 0 50 CGAA CCCCn1ncnc1C1(c2ccccc2F)CC1 670457001 QZMPYBNZHXNZPE-UHFFFAOYSA-N 259.328 3.297 0 50 CGAA Cc1ncc(CC(=O)N2CC[C@H](Cc3ccccc3)[C@@H]2C)o1 639893592 JKTLZVPHHFAMFD-XJKSGUPXSA-N 298.386 3.005 0 50 CGAA CN(CCC(=O)N1CCC[C@@H](C2CC2)C1)c1ccccc1 585085158 NHDZIFGLVLQLLK-MRXNPFEDSA-N 286.419 3.162 0 50 CGAA Cc1cccc(C[C@H](NCc2cnc(C)n2C)C2CC2)c1 1614995405 KMUZVVTUCBYNST-SFHVURJKSA-N 283.419 3.148 0 50 CGAA CCCN1CCC(NC[C@H](C)c2ccccc2)CC1 279519 LVTPGQLLYCAFDE-HNNXBMFYSA-N 260.425 3.254 0 50 CGAA CCCCN(CCCC)C(=O)c1ccccc1C(=O)O 1719739 CCUXORLXCXIGTA-UHFFFAOYSA-N 277.364 3.427 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2cc(C)ccc2C)n1 5214011 PWXGVJUOMIDLIQ-UHFFFAOYSA-N 257.337 3.083 0 50 CGAA Cc1cccc(C[C@H]2SC(Nc3ccccn3)=NC2=O)c1 13425365 WWUGFEQZEJQMEN-CYBMUJFWSA-N 297.383 3.043 0 50 CGAA CN(C)C(=O)c1cccc(-c2cccc(-c3cc[nH]n3)c2)c1 19642402 DWFOMZRYRXKEAX-UHFFFAOYSA-N 291.354 3.446 0 50 CGAA Fc1cccc(N2CC(F)(F)C2)c1C(F)(F)F 169725641 LSVJWKRYVXLMCS-UHFFFAOYSA-N 255.161 3.300 0 50 CGAA COC(=O)Oc1cc(Br)c(F)cc1Cl 201200262 UZBIPTJGVBCMMI-UHFFFAOYSA-N 283.480 3.387 0 50 CGAA O=C(COc1ccccc1)Nc1nc2ccccc2s1 437614 AUTZTNBPWAMWLQ-UHFFFAOYSA-N 284.340 3.314 0 50 CGAA CC[C@H](NC(=O)Nc1cccnc1)c1ccccc1 339046859 ZDPAJBVLPGMNNG-AWEZNQCLSA-N 255.321 3.354 0 50 CGAA FC(F)(F)COc1ccc(Br)cc1 19504687 SMDIDUHBHCDCRQ-UHFFFAOYSA-N 255.033 3.390 0 50 CGAA in-vitro O=C(O)[C@@H]1CCN(Cc2ccccc2F)[C@@H]2CCCC[C@@H]12 585091674 LPTGUMPHKJWOFR-SQWLQELKSA-N 291.366 3.291 0 50 CGAA Cc1cc[nH]c1C(=O)N[C@@H](C)Cc1ccccc1Cl 797829996 BJWWJUFKHXZRAX-NSHDSACASA-N 276.767 3.338 0 50 CGAA Cc1cccc2oc(C(=O)N3CCC[C@@H]3c3ncon3)cc12 820113084 PXDLYRSOLGUHCN-GFCCVEGCSA-N 297.314 3.102 0 50 CGAA C[C@H]1Cc2cc(-c3cnn4c3CCCC4)ccc2O1 863973716 QBWVXTSXTWHCMN-NSHDSACASA-N 254.333 3.210 0 50 CGAA COc1cnccc1[C@H](C)Nc1cccc2c1cnn2C 1875285112 COOQHQWQAPQHAQ-NSHDSACASA-N 282.347 3.150 0 50 CGAA O=C1N[C@H]2CCC[C@@H]2C1(c1ccccc1)c1ccccc1 1875321187 XNJQEWOCUDDVCL-IRXDYDNUSA-N 277.367 3.271 0 50 CGAA O[C@H]1CCN(Cc2cc(-c3cccs3)cs2)C1 2325775401 BKNOPULPNHQAEK-NSHDSACASA-N 265.403 3.043 0 50 CGAA CC(C)=C(F)Cn1nc(C)c([C@H]2CCCC(=O)N2)c1C 2325807022 UYFXQYOUXLOSMM-CYBMUJFWSA-N 279.359 3.105 0 50 CGAA C[C@H](NCCCn1ccnc1)C(C)(C)c1ccccc1 151112272 JEQRGGNGXASFJV-HNNXBMFYSA-N 271.408 3.229 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cc1 30068 OCYJXDRQMBGWFN-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Cn1ccnc1SCc1ccc(Br)cc1 105675 HPBLDRIHTQVEPK-UHFFFAOYSA-N 283.194 3.475 0 50 CGAA O[C@H](CN1CCCC1)Cn1c2ccccc2c2ccccc21 133763 IFQIUOPKWZCIFU-OAHLLOKOSA-N 294.398 3.251 0 50 CGAA Cc1ccc(NC(=O)c2snnc2C)cc1Cl 139056 VJQYLJSMBWXGDV-UHFFFAOYSA-N 267.741 3.061 0 50 CGAA in-vitro Cc1ccc(F)c(NC(=O)CSc2nnc(C)s2)c1 609491 PWIRKOOGFPEFLE-UHFFFAOYSA-N 297.380 3.025 0 50 CGAA CSc1nnc(SCc2nc3ccccc3[nH]2)s1 2500466 ACBGHMOLHROFRL-UHFFFAOYSA-N 294.430 3.429 0 50 CGAA CCCCC1CCC(C(=O)Nc2ncccn2)CC1 2945507 MJXULECRHMYOME-UHFFFAOYSA-N 261.369 3.412 0 50 CGAA COCCn1c(CCc2ccccc2)nc2ccccc21 4809888 VQDVCBAZFHSIAV-UHFFFAOYSA-N 280.371 3.468 0 50 CGAA CC(=O)Nc1cccc(NC(=O)CC2CCCC2)c1 6214960 XADBASMUAGMBDB-UHFFFAOYSA-N 260.337 3.164 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1noc2ccccc12 9667587 GPXANHWWLYVJQP-UHFFFAOYSA-N 270.263 3.148 0 50 CGAA Cc1ccccc1C(=O)Nc1ccnn1Cc1ccccc1 28291292 RRPZBXGNFGVNBX-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA COc1ccc(OC)c(-n2ccnc2-c2cccc(O)c2)c1 67723174 ZHTXNJYTZVYZCG-UHFFFAOYSA-N 296.326 3.262 0 50 CGAA CC(C)CCC[C@H]1CN(C(=O)C2CCCC2)CCO1 65489291 XNIMFTIMZSAXEG-HNNXBMFYSA-N 267.413 3.230 0 50 CGAA C[C@H](NC[C@H]1CCc2ccccc21)[C@@]1(C)CCCO1 252484786 GHLJCDXTUXRIBM-YSVLISHTSA-N 259.393 3.264 0 50 CGAA C[C@@H]1C[C@@H](CC(=O)NC[C@H]2CCCN2C)CC(C)(C)C1 252516684 VXPJDAQYDUQLPP-QLFBSQMISA-N 280.456 3.049 0 50 CGAA Oc1ccc(Cl)cc1-c1ccn(-c2ccncc2)n1 65526111 UFWDKEHEQWUWRC-UHFFFAOYSA-N 271.707 3.293 0 50 CGAA C[C@H](NC(=O)c1ccc(F)cc1)c1ccc(O)cc1 1423373 DZALGVXZZHDOSQ-JTQLQIEISA-N 259.280 3.022 0 50 CGAA O=C(Cc1ccccc1)[C@H]1CCCN(Cc2ccncc2)C1 72447284 BTVBNCRNMUBMGG-SFHVURJKSA-N 294.398 3.105 0 50 CGAA O=C(c1ccno1)N1CCCC[C@@H]1c1ccc(F)cc1 77458065 ZCXYFQWMZJIDLQ-CYBMUJFWSA-N 274.295 3.181 0 50 CGAA Cc1coc(C)c1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O 286409318 OETZYSDUFLDMAJ-RBSFLKMASA-N 291.391 3.052 0 50 CGAA Cc1nc[nH]c1-c1nccn1[C@@H](C)c1cccs1 71405543 AUOHXXHUYZCTGG-JTQLQIEISA-N 258.350 3.252 0 50 CGAA Cc1cc(F)ccc1NCC(=O)Nc1nc(C)c(C)s1 48513765 QVKQCRCYPHLDQB-UHFFFAOYSA-N 293.367 3.258 0 50 CGAA CCOC(=O)c1cccc(Oc2ccc(Cl)nn2)c1 44137191 PRASYCSNCUTXRV-UHFFFAOYSA-N 278.695 3.099 0 50 CGAA CC[C@@H](NC(=O)CC1CCCC1)c1nccs1 131183635 AJXCRUDCHJONSJ-LLVKDONJSA-N 252.383 3.291 0 50 CGAA c1ccc(CCN2CCC3(CCOCC3)CC2)cc1 97619556 IGHDAAKNUWNYKX-UHFFFAOYSA-N 259.393 3.122 0 50 CGAA Cc1ccc(Cl)c(C)c1NC(=O)N1CCC[C@H]1CCO 95507377 YHUCDPGHGDLZFY-LBPRGKRZSA-N 296.798 3.336 0 50 CGAA Cc1ccc(CN2CCC[C@@H](Cn3ccnc3)C2)s1 97155929 BYOOBDCJTQSZQQ-CQSZACIVSA-N 275.421 3.165 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1n1ccc2c(cnc3ccnn32)c1=O 248134016 BZECQCGKAXSUGT-MBNYWOFBSA-N 296.374 3.041 0 50 CGAA Cc1nc(C)c(C(=O)OCCC(F)(F)C(F)F)s1 2325780308 XIEFBTCNMUJLCN-UHFFFAOYSA-N 285.262 3.207 0 50 CGAA Cc1nn(C2CCCC2)c2[nH]c(C3CCOCC3)nc12 825291956 CKPQVYMEHMMPGX-UHFFFAOYSA-N 274.368 3.077 0 50 CGAA C=CC(=O)N[C@H](c1ccc(F)cc1F)C(C)(C)C 1335860299 MQQPJQZKDPBZLN-CYBMUJFWSA-N 253.292 3.354 0 50 CGAA COCCC(C)(C)CNC(=O)c1ccc(Cl)cc1 185725818 VZZSHFZLXHQEAT-UHFFFAOYSA-N 269.772 3.133 0 50 CGAA Cc1cccnc1-c1noc(C(C2CC2)C2CC2)n1 273677585 HTJKSGNDWORENX-UHFFFAOYSA-N 255.321 3.344 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc2[nH]c(C=O)cc2c1 201398663 MLDNMDVJGZEEDH-UHFFFAOYSA-N 260.293 3.327 0 50 CGAA CC[C@H](C)CCNCc1ccc(-n2cncn2)c(C)c1 657586880 NSKUPAKSMBSWGB-ZDUSSCGKSA-N 272.396 3.102 0 50 CGAA CC(C)n1cc(NCc2ccnn2-c2ccccc2)cn1 574897387 VOJAMDDRGGHPLR-UHFFFAOYSA-N 281.363 3.262 0 50 CGAA Cc1ccc(CC(=O)NCC2CC(F)(F)C2)cc1C 577086048 FLQKEYZIEHQJBN-UHFFFAOYSA-N 267.319 3.007 0 50 CGAA C[C@H](NCCc1ccnn1C)C1(c2ccccc2)CCC1 1616035763 FTUUGPHFFUTOBC-HNNXBMFYSA-N 283.419 3.063 0 50 CGAA CC(C)(Cc1ccccc1)NC(=O)c1cccs1 40620980 YKGPGDIXJFSCGR-UHFFFAOYSA-N 259.374 3.499 0 50 CGAA CCc1ncnc(N(C)[C@H](c2ccccn2)C2CC2)c1F 1529174457 UKVKLNVQWNOFRI-HNNXBMFYSA-N 286.354 3.161 0 50 CGAA c1ccc([C@@H]2CN(Cc3ccncc3)C[C@H](C3CC3)O2)cc1 1529150738 AKOMBQTUWQPYGM-RBUKOAKNSA-N 294.398 3.434 0 50 CGAA CC(C)c1cc(N2CCC(Oc3ccncc3)CC2)ncn1 1772705818 ADFGFIVZRPKYLH-UHFFFAOYSA-N 298.390 3.043 0 50 CGAA O=C(NC1CCCCCCC1)C(F)(F)C(F)F 5290027 UFMWLRLRFCENBV-UHFFFAOYSA-N 255.255 3.116 0 50 CGAA CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1 5017304 JQIBJCRDKKTCFB-UHFFFAOYSA-N 292.385 3.130 0 50 CGAA c1cnc(-n2ccnc2)c(CNC2CCCCCCC2)c1 12304043 WMYPWIMJNNVHRR-UHFFFAOYSA-N 284.407 3.470 0 50 CGAA CC(C)(C)c1cc(NC(=O)c2ccc(F)cc2)no1 12381614 MVALRCHJNQWQBB-UHFFFAOYSA-N 262.284 3.364 0 50 CGAA CC1=C(C)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2C1 13427585 QBXQHNNYWQIYEP-KBPBESRZSA-N 273.307 3.062 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)Nc2ccon2)cc(C)c1Cl 16604848 AEESJGOEVHPXMA-JTQLQIEISA-N 294.738 3.351 0 50 CGAA Cc1n[nH]c(C)c1CN(C)CCCCc1ccccc1 19958411 DBBQBIMDNKIAGN-UHFFFAOYSA-N 271.408 3.481 0 50 CGAA C[C@H](CN1CCCCC1)OC(=O)/C=C/c1ccccc1 1776677 CWYIKQNGWIEZGZ-AUECHBEKSA-N 273.376 3.117 0 50 CGAA Clc1cncnc1Nc1cnn(-c2ccccc2)c1 302636023 KISSFWKQFOQZAQ-UHFFFAOYSA-N 271.711 3.059 0 50 CGAA CCO[C@H]1CCCN(Cc2ccc(C(=O)O)c(Cl)c2)C1 652395042 XUYFFFLOMXHZTC-LBPRGKRZSA-N 297.782 3.039 0 50 CGAA Cc1noc2ncc(NC(=O)[C@H](C)c3ccccc3)cc12 342323436 NVNKGYMTCPZVQV-SNVBAGLBSA-N 281.315 3.273 0 50 CGAA Cc1ccc([C@H]2CCCN2C(=O)Nc2ccncc2)o1 265213456 FDWUTOBPAYKODF-CYBMUJFWSA-N 271.320 3.352 0 50 CGAA O[C@H](CNc1ccc2c(c1)CCC2)CC1(O)CCCCC1 905302345 YOMONGTWSRMNOZ-KRWDZBQOSA-N 289.419 3.033 0 50 CGAA C[C@H]1CN2CCC[C@H]2CN1Cc1cnc(-c2ccccc2)o1 864091449 VUVBSIPKOBLLNK-HOCLYGCPSA-N 297.402 3.010 0 50 CGAA Cc1ccc2c(C(=O)N3[C@H](C)CC[C@H]3C)c[nH]c2c1 1875293116 CPMWPFVUWZDXBF-VXGBXAGGSA-N 256.349 3.489 0 50 CGAA O=C1NCc2ccc(-c3ccc(-c4cn[nH]c4)cc3)cc2N1 1776003317 IZIGGZURIHSYEW-UHFFFAOYSA-N 290.326 3.379 0 50 CGAA c1ccc(CCCNc2ncnc3ccccc23)nc1 170622786 NWHSPVBDIJHGQT-UHFFFAOYSA-N 264.332 3.070 0 50 CGAA CC1(C)C[C@@H](O)CCN(Cc2ccc(Cl)s2)C1 295174344 GQVSDRQCKMIDBQ-JTQLQIEISA-N 273.829 3.384 0 50 CGAA O=C1NC2=C(CCc3ccccc32)[C@@H](c2ccccc2)N1 9331138 KJJLLGKZUIVHTE-MRXNPFEDSA-N 276.339 3.398 0 50 CGAA COc1ccccc1Nc1c(C=O)c(=O)oc2ccccc12 2080385430 IAAHMHVQDLAMSO-UHFFFAOYSA-N 295.294 3.358 0 50 CGAA Cc1nn(C2CCC2)cc1-c1nc(=Nc2ccccc2)[nH]o1 2325801627 PYHKRQRJDVDMDE-UHFFFAOYSA-N 295.346 3.132 0 50 CGAA O=c1cc(C(F)(F)C(F)(F)F)oc2ccccc12 112322 BLZJMVWZHYXCQA-UHFFFAOYSA-N 264.149 3.447 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1 126137 ATYAAAYWSYXNCM-UHFFFAOYSA-N 256.349 3.145 0 50 CGAA CN(C)c1ccc(NC(=O)Nc2ccccc2)cc1 158154 ZFGVFOLRSHVKRC-UHFFFAOYSA-N 255.321 3.397 0 50 CGAA O=C1c2ccccc2-c2ncnc3ccc(Cl)c1c23 191496 XSGYLMVSAOTCBG-UHFFFAOYSA-N 266.687 3.495 0 50 CGAA CCCn1c([C@H](C)NC(=O)CC)nc2ccccc21 200776 HMPSGLCMRVRNHY-NSHDSACASA-N 259.353 3.034 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cc1 282851 NCBPJCFSSBXTDD-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA COc1cccc(-c2nc(-c3ccc(C)nc3OC)no2)c1 498631 JKVHWNFARCJPMQ-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2F)c1 619742 RKDWBZJZAKGSSG-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA O=C(O)C[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1 1724384 MGMOTQPFSPLGOV-ZBFHGGJFSA-N 284.311 3.113 0 50 CGAA COc1cccc(NC(=O)C(Cl)(Cl)Cl)c1 2143229 HXQCYUNJEDBITG-UHFFFAOYSA-N 268.527 3.004 0 50 CGAA Cc1[nH]c2c(F)cc(Br)cc2c1CC(=O)O 2582688 UXKQFTKBOIMTCE-UHFFFAOYSA-N 286.100 3.005 0 50 CGAA CCCCCc1c(C)nc(N2C[C@H](C)C[C@@H](C)C2)[nH]c1=O 4740155 HOYPJGAKAMQEDI-CHWSQXEVSA-N 291.439 3.293 0 50 CGAA COc1cccc(NC(=O)NCc2cccs2)c1 6731337 RHKDGIXQIFLHSM-UHFFFAOYSA-N 262.334 3.078 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2ncc(C)s2)cc1 10556073 ODLGOBSUFFDQMS-NSHDSACASA-N 276.361 3.166 0 50 CGAA CCc1ccc2nc(C)c(CN3CCCC3)c(O)c2c1 8714069 WGYHBLVCOCAVRE-UHFFFAOYSA-N 270.376 3.407 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H](C)NC(=O)c2ccccc2)c1 20398995 DLXDYVNISRTDBU-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)Nc2cccnc2)c1C 20041035 NZFWRUNAGHWNMN-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA CC(C)CCC[C@H]1CN(C2CCSCC2)CCO1 65410303 APRZYERFFWMADF-HNNXBMFYSA-N 271.470 3.409 0 50 CGAA Cc1ccsc1CN(C)C(=O)CSC(C)C 71759190 BSEYAHVDEMMBBH-UHFFFAOYSA-N 257.424 3.157 0 50 CGAA Cc1cccc(-c2c[nH]c([C@H]3CC(=O)N(CC(C)C)C3)n2)c1 23192666 QWCWJGQWALJGTI-HNNXBMFYSA-N 297.402 3.357 0 50 CGAA COc1ccc(-c2nc(C(=O)c3ccc(F)cc3)c[nH]2)cc1 64527170 VKXVLHQVMBNLHX-UHFFFAOYSA-N 296.301 3.455 0 50 CGAA in-vitro Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 54828 CIGKFIJIRVGTGE-UHFFFAOYSA-N 282.343 3.271 0 50 CGAA in-vitro Clc1nc(Cl)c2c(ncn2Cc2ccccc2)n1 1687769 XRCTVEFABOUQNI-UHFFFAOYSA-N 279.130 3.181 0 50 CGAA CC(C)(C)OC(=O)Nc1cccnc1NC(=O)C(C)(C)C 38530306 XYKDKZCRXCENOO-UHFFFAOYSA-N 293.367 3.413 0 50 CGAA COc1ccc(-c2nc(-c3cccc(C)n3)no2)cc1 356197670 VOUXJBOPQLIHBK-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA COCCC1(C(=O)N2C[C@@H](c3cccs3)C[C@@H]2C)CC1 362223117 VCFKLKAOIFBTKC-STQMWFEESA-N 293.432 3.269 0 50 CGAA CSCCCN1CCC([C@H](O)Cc2ccccc2)CC1 72439836 YSWDENZIUDWVLO-QGZVFWFLSA-N 293.476 3.055 0 50 CGAA Cc1ccc2nc(CN(C)Cc3ccoc3)[nH]c2c1 216005747 CEWZJLSLHBMYDZ-UHFFFAOYSA-N 255.321 3.096 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N2[C@H](C)CCC2(C)C)cc1 490737372 YWRDOTRNQLXKDM-GFCCVEGCSA-N 286.375 3.214 0 50 CGAA O=C(NCC1CCCCC1)c1noc2c1CCCCC2 333323768 XICSMFVBXKEISK-UHFFFAOYSA-N 276.380 3.254 0 50 CGAA Cc1cccc(CNC(=O)CC[C@@H](C)N2CCCC2)c1C 426510153 ONQMMIWLJGBBKA-OAHLLOKOSA-N 288.435 3.184 0 50 CGAA CC(=O)c1c(-c2cccc([C@@H](C)N3CCCC3)c2)cnn1C 426628302 PCUILHFJVOZYFK-CYBMUJFWSA-N 297.402 3.447 0 50 CGAA Cc1noc([C@H](C)N(C)Cc2c(C)ccc3ncccc23)n1 97805676 QLTXYBXKPSZIKC-LBPRGKRZSA-N 296.374 3.428 0 50 CGAA C[C@@H]([C@@H](O)c1ccccc1)N(C)CCC(=O)c1ccccc1 96026513 ZKLHFLNDKHNOSE-HNAYVOBHSA-N 297.398 3.313 0 50 CGAA COC(=O)c1ccc(-c2ccc(Cl)nc2C)cc1 97757358 GWFAFEKCPQLGGL-UHFFFAOYSA-N 261.708 3.497 0 50 CGAA O=C1CCCC[C@@H]1[C@@]1(O)CCCC[C@H]1C1(O)CCCCC1 239433385 XPHGQALOCHSETF-ZVZYQTTQSA-N 294.435 3.362 0 50 CGAA Cc1ccc2cc(Br)cc(C(=O)O)c2n1 230457253 JKUQUNPDGSDYSA-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA Cc1nn(C)cc1CN1C[C@@H](c2ccccc2)C(C)(C)C1 92063468 DPSRAUALZPMBLS-KRWDZBQOSA-N 283.419 3.354 0 50 CGAA Cc1nc([C@H](C)NC(=O)N2C[C@@H](C)CC[C@H]2C)cs1 257365906 BKDDHKNYWZXZBI-AXFHLTTASA-N 281.425 3.343 0 50 CGAA CC(C)c1nnc([C@H](C)NC(=O)CCc2ccsc2)o1 299756094 BOVKDRZSLUNRAF-JTQLQIEISA-N 293.392 3.065 0 50 CGAA CC(C)=CCC[C@H](C)NC[C@@H]1CCO[C@H]1c1ccnn1C 275713070 YLFLRRAKJBJMSR-YQQAZPJKSA-N 291.439 3.222 0 50 CGAA COCC(C)(C)N(Cc1ccccc1)C(=O)c1ccncc1 191322140 TYZQCOIZHBRPSC-UHFFFAOYSA-N 298.386 3.149 0 50 CGAA c1cc(CO[C@H]2CCOC2)cc(-c2ccc3nccn3c2)c1 649442002 VIFOWODFLMHZDL-KRWDZBQOSA-N 294.354 3.307 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CCC[C@H]1C1CC1 728593885 JHJNECGOAPMVBX-NSHDSACASA-N 265.744 3.141 0 50 CGAA Cc1cnc(CCN[C@@H](C)C2(c3ccccc3)CCC2)cn1 1616035896 IEOFXPWPZVUIQW-INIZCTEOSA-N 295.430 3.428 0 50 CGAA COC[C@H]1CCCCN1Cc1c(Cl)cncc1Cl 216161934 AFJHPMJFIULYMT-SNVBAGLBSA-N 289.206 3.389 0 50 CGAA O=C(Nc1cccnc1)c1c(F)c(F)c(F)c(F)c1F 2995959 HVJVKUPYDJBDDN-UHFFFAOYSA-N 288.175 3.029 0 50 CGAA CCN1CCC(NCc2ccc(C(F)(F)F)cc2)CC1 4985912 CFPADYZSIAQUEJ-UHFFFAOYSA-N 286.341 3.279 0 50 CGAA COc1cc(NC(=O)Nc2ccccc2)cc(OC)c1 6169971 ATFQMSMBCUTESY-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA CCN1CCC[C@H](c2nccn2-c2ccc3c(c2)COC3)C1 1772815390 KKMWGHRLESTUSD-AWEZNQCLSA-N 297.402 3.102 0 50 CGAA CC[C@H](OC(C)C)c1nnc2n1-c1ccc(F)cc1CC2 1772815392 KLRKNKPLJKHTMA-AWEZNQCLSA-N 289.354 3.381 0 50 CGAA Cc1cc(O)c2c(=O)c(-c3csc(C)n3)coc2c1 5730266 PHUIEDUCLXOPKN-UHFFFAOYSA-N 273.313 3.239 0 50 CGAA biogenic C[C@@H](NC(=O)COc1ccccc1F)c1ccccc1 5105003 CKHAZGFHZSPZEI-GFCCVEGCSA-N 273.307 3.082 0 50 CGAA Cc1cccc(C(=O)Nc2cccc(C(=O)NC(C)C)c2)c1 12138341 OBXQJKLXJNGZKZ-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA CC[C@H](NC(=O)[C@@H](C)Oc1ccccc1)c1ccncc1 158253095 YWOBNXJGHAZXQC-CJNGLKHVSA-N 284.359 3.116 0 50 CGAA Cc1nscc1CNC(C)(C)c1c(C)noc1C 1875284673 FVSYYWBRTWKGNF-UHFFFAOYSA-N 265.382 3.081 0 50 CGAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=C[C@H]2CC1 100059485 GKNXOIQWUMCVKG-NUZBWSBOSA-N 287.746 3.042 0 50 CGAA Cc1ncn(CCNc2ccc(C(F)(F)F)cn2)c1C 825284785 NBLJJNOBTYIJEJ-UHFFFAOYSA-N 284.285 3.026 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2)c(C)c1 45260 TUIJBVFTTZJHQY-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cc1cc(C)n(C(=O)c2ccc(Cl)c(Cl)c2)n1 37193 LIRDKECVKFKFCJ-UHFFFAOYSA-N 269.131 3.495 0 50 CGAA CCOC(=O)Cc1ccc(Cl)c(Br)c1 40571518 DBNJAKMYVOFKBX-UHFFFAOYSA-N 277.545 3.208 0 50 CGAA Oc1c(F)cc(Br)cc1Br 2584289 XJDJZAUITWTZAS-UHFFFAOYSA-N 269.895 3.056 0 50 CGAA in-vitro COc1ccccc1NC(=S)NCc1ccc(F)cc1 302200 YMZUPSZNNZBHHA-UHFFFAOYSA-N 290.363 3.321 0 50 CGAA Cc1ccccc1NC(=O)c1cncc(Br)c1 362435 QOEPMHMGJCPSLJ-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA COc1cccc(C(=O)Oc2cc(=O)oc3ccccc23)c1 465189 YXWRMBZCKBSLJJ-UHFFFAOYSA-N 296.278 3.021 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 483629 NTBWRBYEPXVIQG-UHFFFAOYSA-N 297.354 3.469 0 50 CGAA O=C(c1ccco1)N(Cc1ccco1)c1ccc(O)cc1 1071739 IVSNJHAFSCQKOQ-UHFFFAOYSA-N 283.283 3.425 0 50 CGAA COc1ccc(CCNCc2ccccc2C)cc1 2059326 DHAYZPOLWOBTSV-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA Cc1ccc(-n2cc(CO)c(-c3ccc(F)cc3)n2)cc1 2544965 BFGYYWIJZAUXFZ-UHFFFAOYSA-N 282.318 3.479 0 50 CGAA CCCCOc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 2880765 LMEBZZRVPORMEL-ZIAGYGMSSA-N 291.391 3.115 0 50 CGAA C[C@@H]1[C@@H](NC(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C 4649160 UYWLHAPTZKHACA-ATGSNQNLSA-N 257.377 3.487 0 50 CGAA Cc1cc(Oc2ccc(NC(=O)[C@@H]3[C@H]4CCC[C@H]43)cc2)n[nH]1 247513308 NJCUWIUCNUPGSR-FOLVSLTJSA-N 297.358 3.495 0 50 CGAA CCc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O 100590458 MROAUAZYCIFIHJ-GJZGRUSLSA-N 283.371 3.485 0 50 CGAA CCn1ccnc1CN[C@@H](c1ccccc1)c1ccco1 51922593 USXTVNUTUCDCDH-KRWDZBQOSA-N 281.359 3.375 0 50 CGAA COc1nccnc1Oc1ccccc1CN1CCCCC1 67803645 BWZGKEHYGQHMGC-UHFFFAOYSA-N 299.374 3.263 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C2CCC2)on1 252517017 YYDOAQDPDZXSKI-IHRRRGAJSA-N 274.364 3.083 0 50 CGAA Clc1ccc(N2COc3cc4c(cc3C2)OCO4)cc1 427604 AUJDBAINIVTPSQ-UHFFFAOYSA-N 289.718 3.425 0 50 CGAA FC(F)c1cc(-c2ccc3c(c2)OCO3)nc2ccnn12 2766479 OISDYGRGADKYKC-UHFFFAOYSA-N 289.241 3.063 0 50 CGAA Cc1cc2ccccc2nc1N(C)C[C@H]1CCCOC1 151491888 PMRNTKLSQKZKBC-CQSZACIVSA-N 270.376 3.406 0 50 CGAA O=C(NCC1(C(F)(F)F)CCC1)c1occ2c1CCC2 356516263 NTKKVPOOYFFYEF-UHFFFAOYSA-N 287.281 3.231 0 50 CGAA COc1ccc(C(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 5496925 JZMUCLZEZUFWDA-SUMWQHHRSA-N 290.359 3.405 0 50 CGAA biogenic CCOC(=O)CSc1cccc(Br)c1 34488196 LOWYUFNFICQING-UHFFFAOYSA-N 275.167 3.104 0 50 CGAA Cc1cccc(-c2n[nH]cc2-c2ccc3nccnc3c2)n1 38922483 VXJLYXCHOKEODY-UHFFFAOYSA-N 287.326 3.390 0 50 CGAA COc1ccc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)o1 219969043 NQIWTHPABQTBCE-QMMMGPOBSA-N 294.376 3.195 0 50 CGAA C[C@@H](Nc1nc(C(C)(C)C)nc2c1cnn2C)c1ccco1 72161312 ULPGKQGVGNVTNS-SNVBAGLBSA-N 299.378 3.427 0 50 CGAA OC1(CCN2CC[C@@](F)(c3cc(F)cc(F)c3)C2)CCC1 411765286 JLUDFIHFALQFGS-INIZCTEOSA-N 299.336 3.140 0 50 CGAA CN(C(=O)Cc1ccc(F)cc1Cl)c1ncccc1F 131875730 JLVBPURWZRVAQH-UHFFFAOYSA-N 296.704 3.219 0 50 CGAA Cc1nc2cc(C(=O)N3CCCCCCC3)ccc2[nH]1 97402299 DFIMJXYPAJXQMH-UHFFFAOYSA-N 271.364 3.278 0 50 CGAA Cc1nc(C(C)C)sc1-c1nc([C@@H]2CCOC2)no1 96166696 JFUVELLZCMJGNP-SECBINFHSA-N 279.365 3.129 0 50 CGAA C[C@@H](OC1CCCCCC1)C(=O)N1C[C@H]2CC[C@H]1C2 245773761 OBIFWUYLMXSSNW-RDBSUJKOSA-N 265.397 3.125 0 50 CGAA COc1cnc(CN2CC=C(c3ccccc3)CC2)cc1O 244828655 UAFGPKLMIHWWBQ-UHFFFAOYSA-N 296.370 3.085 0 50 CGAA CN(C(=O)C1CCC(C2CC2)CC1)c1ccc(F)cn1 622879832 BMCBJMPMUOLVJP-UHFFFAOYSA-N 276.355 3.400 0 50 CGAA CC[C@@H]1OC[C@@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 299872785 KDPFQJIJBFXMDP-OSZUESSQSA-N 266.381 3.193 0 50 CGAA Cc1cc(NC(=O)N(C)C2CCSCC2)ccc1F 299756607 FJXIPQQYMIYARC-UHFFFAOYSA-N 282.384 3.493 0 50 CGAA COc1ccc2c(c1)O[C@H](C)CN(Cc1cccc(C)n1)C2 299768472 JNZXGGBDMCFPKS-CQSZACIVSA-N 298.386 3.182 0 50 CGAA CC[C@H](O)Cn1nc(C)nc1-c1c(F)ccc(C)c1Cl 822620002 XRUWJMVEVKTIFE-JTQLQIEISA-N 297.761 3.125 0 50 CGAA CC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 77031739 PIPWCIVAFZNMML-UHFFFAOYSA-N 275.348 3.182 0 50 CGAA in-vitro Cc1ccc2cc(CN[C@@H]3CCCc4cn[nH]c43)ccc2n1 275667676 WXGBHSPCWPAFFZ-QGZVFWFLSA-N 292.386 3.434 0 50 CGAA Oc1ccc(CCNc2ncnc3cccc(F)c23)cc1 170625598 DOTJAPWLOYVFSJ-UHFFFAOYSA-N 283.306 3.129 0 50 CGAA O=C(O)c1cccc2c1CCCN2Cc1cc(C2CC2)no1 656755208 IUTNFUKEUNACMI-UHFFFAOYSA-N 298.342 3.203 0 50 CGAA CC(C)(C)NC[C@@H](O)COc1ccccc1C(C)(C)C 1188189 UHWJPVZFBUZSSG-CYBMUJFWSA-N 279.424 3.112 0 50 CGAA Cc1cc(C)nc(NC2(c3cc(F)cc(F)c3)CC2)n1 1704311834 TUGJSPWWYQOBDR-UHFFFAOYSA-N 275.302 3.473 0 50 CGAA CC[C@@H](CNc1ncc(F)c(OC)n1)Cc1ccccc1 1772705170 KZGCSCJKPGMFRN-GFCCVEGCSA-N 289.354 3.305 0 50 CGAA c1nc(NCCCCN2CCCCCC2)c2[nH]ccc2n1 1772815807 XUXGFZARYXNYFV-UHFFFAOYSA-N 287.411 3.026 0 50 CGAA C[C@H](N/C=C1/N=C(c2ccccc2)OC1=O)c1ccccc1 13468176 XYUFKHUMDLZHQI-HKJJFUAXSA-N 292.338 3.182 0 50 CGAA biogenic COc1ccc(OCC(=O)N2c3ccccc3C[C@H]2C)cc1 13596313 QSWIRGMKEMAZQL-CYBMUJFWSA-N 297.354 3.052 0 50 CGAA Cc1ccc(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)c(C)c1 7811611 PENUHVRODHXGRI-ZIAGYGMSSA-N 274.408 3.220 0 50 CGAA N[C@H]1CC[C@@H](n2ccnc2-c2cccc3ncccc23)C1 1857688052 QUOLNSTYKUJCNS-QWHCGFSZSA-N 278.359 3.151 0 50 CGAA Cc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)o1 328609039 CBQXUMDWDJMWOO-NVXWUHKLSA-N 299.370 3.404 0 50 CGAA O=C(O)C[C@@H]1CCCN(Cc2cccc3cccnc23)CC1 585655670 XQPBXHFKHONKGS-CQSZACIVSA-N 298.386 3.312 0 50 CGAA O=C1N=CC=C[C@@H]1c1noc([C@@H](F)CC2CCCCC2)n1 1875270390 CWMLSPAISVKSFA-NEPJUHHUSA-N 291.326 3.301 0 50 CGAA c1cc(OC[C@@H]2C[N@@]2C2CCC2)cc(C2CCOCC2)c1 1875379038 MGOPECOJYCOGKI-HKUYNNGSSA-N 287.403 3.196 0 50 CGAA C[C@@H](NC1CSCCSC1)c1cccs1 952962534 CGNDJUZBVDJVKS-SECBINFHSA-N 259.465 3.247 0 50 CGAA Cc1ccc(CSc2nnc(-c3cccnc3)n2C)cc1 529753 KICICTPXMXPUTC-UHFFFAOYSA-N 296.399 3.478 0 50 CGAA CC(C)OC(=O)c1ccc(COC(=O)c2ccco2)cc1 618194 PEMSGLXWTGGHMT-UHFFFAOYSA-N 288.299 3.202 0 50 CGAA COc1ccc(-c2cc(C(=O)O)n(-c3ccccc3)n2)cc1 2657412 YTJXONHYADVNTC-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 2948491 YUUNHKNUQPZEAF-UHFFFAOYSA-N 297.380 3.318 0 50 CGAA aggregator O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1 3908390 KRHLNBMPDUWYEO-UHFFFAOYSA-N 294.310 3.133 0 50 CGAA C[C@H]1CCCCN1[C@@H](C)CC(=O)Nc1ccccc1 4579030 ZJMPXXSPWMRTMS-KBPBESRZSA-N 260.381 3.278 0 50 CGAA CC(=O)Oc1ccccc1C(=O)NCCC1=CCCCC1 4870215 XCLBFWCBFSCFMW-UHFFFAOYSA-N 287.359 3.232 0 50 CGAA O=C(O)Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1 6700194 MSFCZHUOLYELNW-UHFFFAOYSA-N 288.278 3.097 0 50 CGAA CC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 6851391 DBIAYAXRIXALPJ-UHFFFAOYSA-N 269.304 3.289 0 50 CGAA C[C@H]1CCCCN1S(=O)(=O)c1ccc2ccccc2c1 7377589 OOOQEIVNFBBALE-ZDUSSCGKSA-N 289.400 3.403 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2cccs2)cc1C 10778716 RAPNAJLWDUHWRX-UHFFFAOYSA-N 288.372 3.196 0 50 CGAA Cc1cccn2c(=O)cc(CN3CCCC[C@@H]3C(C)C)nc12 225395912 ORCJAYNXDBJJAY-MRXNPFEDSA-N 299.418 3.013 0 50 CGAA COc1ccc(CN2CCN(C3CCCCC3)CC2)cc1 22924291 VGMWHPYDEMCXHY-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA COc1ccc([C@H](O)c2ccc(C)cc2)cc1OC 4255581 BTFIXJLGWITJDU-MRXNPFEDSA-N 258.317 3.094 0 50 CGAA CC(C)c1cc(C(=O)N2C[C@@H](C)CCC[C@@H]2C)no1 122718158 LXBVICLRAYKCDM-RYUDHWBXSA-N 264.369 3.449 0 50 CGAA COC(=O)c1cc(F)c(Cl)c(Br)c1 36532932 XRJVAGJSNGAQKU-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA C[C@H](C(=O)N[C@H]1CCN(c2ccccc2)C1)c1ccccc1 123486680 OXIPPSJUIJZEID-RDJZCZTQSA-N 294.398 3.185 0 50 CGAA c1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cn1 149496476 BHPQVEMLECZBDB-UHFFFAOYSA-N 261.288 3.250 0 50 CGAA C[C@H](O)CNCc1ccc(Sc2ccccc2)cc1 125001603 WIMPFROPWAGGHJ-ZDUSSCGKSA-N 273.401 3.308 0 50 CGAA CC1=CCCN(C(=O)c2oc(Br)cc2C)C1 253429905 VBGAEBDWKGINFC-UHFFFAOYSA-N 284.153 3.143 0 50 CGAA CC(C)n1cnc(C(=O)NCc2ccc(Cl)cc2F)c1 282334204 MXCQNRHRZCQDTC-UHFFFAOYSA-N 295.745 3.187 0 50 CGAA CCCC(=O)NCCC[C@@H]1CCCN1C(=O)OC(C)(C)C 496321132 HGJROPBCIBETRU-CYBMUJFWSA-N 298.427 3.082 0 50 CGAA Clc1ccccc1CN1CCCN2CCC[C@H]2C1 241720888 QTDNSORQSBXOCW-AWEZNQCLSA-N 264.800 3.010 0 50 CGAA CCCN(c1nc2c(s1)c(C)nn2C)C1CCCC1 96151899 KDMCBWXVKIHHLT-UHFFFAOYSA-N 278.425 3.497 0 50 CGAA CCc1cnc(NCc2coc(-c3ccccc3)n2)nc1 95381840 ZQAWQGMURHHLSK-UHFFFAOYSA-N 280.331 3.306 0 50 CGAA CCc1cc(C(=O)N2CCCC[C@@H]2c2cc[nH]n2)ccc1O 291808243 FFCZKGLXKIUOAO-OAHLLOKOSA-N 299.374 3.045 0 50 CGAA O=C(O)c1ccc(C(=O)N(CC2CCC2)c2ccccc2)o1 237965861 GFMBYNBOXBINSQ-UHFFFAOYSA-N 299.326 3.425 0 50 CGAA FC(F)Oc1ncc(C(F)(F)F)cc1Br 238532344 OHZCZDREZIYWAD-UHFFFAOYSA-N 292.001 3.464 0 50 CGAA CCOc1ccc(Cl)cc1-c1cccc(C(=O)NC)n1 97711802 FABGJSAKDLHEQK-UHFFFAOYSA-N 290.750 3.160 0 50 CGAA Cc1ccc(NC(=O)N[C@H](C)c2nccs2)c(C)n1 96131628 WHBAKPHIFLADFE-SNVBAGLBSA-N 276.365 3.038 0 50 CGAA CCCCCc1nc(CCc2scnc2C)n[nH]1 822859091 OUZXRYFVUYFYON-UHFFFAOYSA-N 264.398 3.088 0 50 CGAA Cc1ccc2cc(I)ccc2n1 62664844 UZQAGMMXXQXWOK-UHFFFAOYSA-N 269.085 3.148 0 50 CGAA in-vitro CCCc1cc(CN(C)[C@@H]2CCN(c3ccccc3)C2)n[nH]1 952965196 CDGSCFJGGOTVRL-GOSISDBHSA-N 298.434 3.073 0 50 CGAA COC[C@@H](C)C(=O)N1CCCCC[C@H]1c1ccccc1 171455187 TVOAQKANOJNCJJ-ZBFHGGJFSA-N 275.392 3.413 0 50 CGAA c1nc(N2CCC([C@@H]3CCCO3)CC2)c2sccc2n1 276026176 NUWLVVPGNKXNPJ-ZDUSSCGKSA-N 289.404 3.087 0 50 CGAA Cc1csc(CNc2ccc(C(F)(F)F)nc2)n1 169057551 DKDUCEYAAWNDQF-UHFFFAOYSA-N 273.283 3.477 0 50 CGAA Cc1noc(C)c1CCCNC(=O)C1=CCCCCC1 170083910 ALOHFAUIRAOADW-UHFFFAOYSA-N 276.380 3.231 0 50 CGAA CC[C@@H](Nc1ccc(C(C)=O)cn1)[C@H]1CCCCO1 585091327 KILGDQMNSHHQEH-ZIAGYGMSSA-N 262.353 3.044 0 50 CGAA CN(C)[C@H]1CCCN(c2ccc3cc(Cl)ccc3n2)C1 1165034394 DKYVKZHUGAVJNX-AWEZNQCLSA-N 289.810 3.419 0 50 CGAA CCC(=O)Nc1ccc(NC2C[C@@H]3CC[C@H](C2)O3)cc1 1614693011 ZKOSMWRRYFBUAG-GOOCMWNKSA-N 274.364 3.157 0 50 CGAA C[C@@H]1C[C@@H]2CC[C@@H](c3nc(-c4ccsc4)no3)CN2C1 1615571894 RMTZMOGUSXXQDJ-WZRBSPASSA-N 289.404 3.386 0 50 CGAA CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)N(C)C1=S 474327 OOKQQAINFLPHGM-UVTDQMKNSA-N 288.416 3.230 0 50 CGAA CC[C@H]1C[C@@H](O)CCN1C(=O)Nc1cc(C)cc(C)c1 1772709305 NTNDYHIDEAHVAV-GJZGRUSLSA-N 276.380 3.071 0 50 CGAA O=C(Nc1ccnn1Cc1ccccc1)c1ccc(F)cc1 5089734 NYETWABWVBQAIA-UHFFFAOYSA-N 295.317 3.323 0 50 CGAA CC(C)(C)c1nnc2sc(-c3cccs3)nn12 5015479 FBXKDFHBLCAEMC-UHFFFAOYSA-N 264.379 3.212 0 50 CGAA Cc1ccc2c(C)c(C(=O)N[C@@H](CO)C(C)C)oc2c1C 11759113 VONVGVGZFICVRC-AWEZNQCLSA-N 289.375 3.105 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1 12138450 ODCQJPTWLKMANB-UHFFFAOYSA-N 288.391 3.345 0 50 CGAA Cc1cccc(-c2nn3c(C(C)(C)C)nnc3s2)c1 13945080 PUTQXTBOPJQDJX-UHFFFAOYSA-N 272.377 3.459 0 50 CGAA CCC(=O)Nc1ccc(Br)cc1CC 16604438 UOVPBVQPQNLENR-UHFFFAOYSA-N 256.143 3.360 0 50 CGAA Cc1nc2cc(-c3ccccc3)nn2c(O)c1Cl 17945193 BMOHOWMKVYKSEF-UHFFFAOYSA-N 259.696 3.064 0 50 CGAA CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2CC1=O 19898269 HIBBYIKNXPWWOI-ABAIWWIYSA-N 268.360 3.066 0 50 CGAA C[C@H]1[C@H](c2ccccc2)CCN1c1cc(Cl)nnc1O 872474161 AGHXULGCZBHIJB-CMPLNLGQSA-N 289.766 3.218 0 50 CGAA c1ccc(-c2n[nH]cc2CN[C@H]2CCCSC2)cc1 135701608 YAVYOSBPHDJMFZ-AWEZNQCLSA-N 273.405 3.062 0 50 CGAA COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1OC 58743 PQXVEFJFLAGLCS-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA C/C(=C\c1cccc([C@@H](O)Cn2ccnc2)c1)C1CC1 2325808054 ZAODLIKAHSNYMN-VEMDQMBVSA-N 268.360 3.430 0 50 CGAA OCc1cnn(Cc2ccc(-c3ccc(F)cc3)cc2)c1 2325843289 AJMIROLBCAQAQV-UHFFFAOYSA-N 282.318 3.230 0 50 CGAA C[C@H]1C(CN2CCC(n3c(O)nc4ccccc43)CC2)[C@@H]1C 2325868528 AKKHSUSCCAGYLF-CHWSQXEVSA-N 299.418 3.281 0 50 CGAA O=C(NCc1cccnc1)c1ccc(-c2ccccc2)o1 342226023 HYPCRWPWJFZCSO-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA Cc1nc2ccc(C(=O)O)cc2c2c1C[C@@H](C)S2 290737 NTACNXAPWZLEEF-SSDOTTSWSA-N 259.330 3.278 0 50 CGAA CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 304231 YYXOIIKGEDKGAR-UHFFFAOYSA-N 285.130 3.316 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2cccc(OC)c2)cc1 620731 PURXKRGOYCALQS-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCC1 2465515 ZJBVNPNXWLBYND-UHFFFAOYSA-N 276.723 3.231 0 50 CGAA Clc1ccccc1OCCOCCN1CCCCC1 2896416 OBYPBOWOSFZBBL-UHFFFAOYSA-N 283.799 3.221 0 50 CGAA Cn1cc(CNC(=S)Nc2cccc3ccccc23)cn1 2777951 SDJSWVBCTPFCLZ-UHFFFAOYSA-N 296.399 3.060 0 50 CGAA Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1 4295624 VDQBXGIKLLSJSC-NSHDSACASA-N 295.795 3.440 0 50 CGAA CC1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1 4685594 AXYPRFALLUJQDM-UHFFFAOYSA-N 282.334 3.025 0 50 CGAA CC(C)CC[C@@H](CCC(=O)O)NC(=O)c1ccccc1 6667631 GPCWENSYPZPPTI-AWEZNQCLSA-N 277.364 3.086 0 50 CGAA O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 10404303 IPUFCRAVOALSOM-UHFFFAOYSA-N 287.290 3.126 0 50 CGAA COCc1cc(CN[C@@H]2[C@@H](C)[C@H](OC)C2(C)C)ccc1F 225337266 DADBXLONBCOFHL-LYRGGWFBSA-N 295.398 3.121 0 50 CGAA O=C(Cc1ccc(F)cn1)N(Cc1cccs1)C1CC1 225503127 CZLDWCIINMDJOP-UHFFFAOYSA-N 290.363 3.016 0 50 CGAA Cc1cccnc1C[C@@H](C)N[C@@H](C)c1nc(C(C)C)no1 20455994 NKDNGRPRIYOTSF-OLZOCXBDSA-N 288.395 3.178 0 50 CGAA CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 28580356 WHUZMDXNODMIIP-UHFFFAOYSA-N 281.764 3.165 0 50 CGAA O=C(O)c1csc(Nc2cccc3ncccc23)n1 36047721 LLPYDLLSSUPBFA-UHFFFAOYSA-N 271.301 3.133 0 50 CGAA CCO[C@@H]1CCC[C@@H]1Nc1ccc(N(C)C)cc1C 252491467 LNAYACINSMXTSB-JKSUJKDBSA-N 262.397 3.431 0 50 CGAA Cc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 2380708 WTYGEMMWJGGXQE-UHFFFAOYSA-N 293.413 3.198 0 50 CGAA Cc1ccc([C@H](C)n2ccnc2-c2coc(C)n2)cn1 72156584 HLHCMIUUYWVXHC-NSHDSACASA-N 268.320 3.159 0 50 CGAA CCC(C)(C)NC(=O)Nc1c(C)noc1C1CC1 155050208 DDAROHLMDJKVJS-UHFFFAOYSA-N 251.330 3.171 0 50 CGAA OC1CCC(N[C@H]2CCCCC23CCCC3)CC1 335164512 BWBILTMJPRDNEC-NRXISQOPSA-N 251.414 3.383 0 50 CGAA FC(F)(F)CCc1ccnc(NCCc2cccnc2)n1 71774947 GOOAYPOPDNPXDR-UHFFFAOYSA-N 296.296 3.021 0 50 CGAA CN(Cc1cc(C2CC2)on1)Cc1ccc(Cl)o1 215918733 PWZJGPLUQDZIQT-UHFFFAOYSA-N 266.728 3.430 0 50 CGAA CCc1ccccc1OC1CN(C(=O)c2ccc(F)cc2)C1 82136929 PDVFUZVEPFTGKB-UHFFFAOYSA-N 299.345 3.292 0 50 CGAA Cc1ccnc(CN2C[C@@](C)(c3ccccc3)CCC2=O)c1 91707176 NKBTVUAUTBPATD-IBGZPJMESA-N 294.398 3.470 0 50 CGAA COc1c(Br)cccc1C(=O)OC(C)(C)C 97743324 IMKRIMAABXIJMK-UHFFFAOYSA-N 287.153 3.413 0 50 CGAA Cc1ccc([C@@]2(O)CCCN(C(=O)OC(C)(C)C)C2)cc1 238527569 CKEIPGOWWKUFKN-QGZVFWFLSA-N 291.391 3.214 0 50 CGAA CCN(CC)CC(=O)C1(c2ccccc2)CCCC1 96028012 ZUCFALRDHOZWLW-UHFFFAOYSA-N 259.393 3.409 0 50 CGAA Cc1cc(O)nc2cc(NC(=O)[C@@H](C)n3cccc3)ccc12 253623804 MJSWLXFTAPGGFH-GFCCVEGCSA-N 295.342 3.250 0 50 CGAA Cc1nc(C)c(C(=O)N[C@H]2CCCc3ccccc32)nc1C 184630423 PHLWXIZHLMGEFM-INIZCTEOSA-N 295.386 3.209 0 50 CGAA COc1ccc(/C=C/CN2CCC[C@H](c3ncc[nH]3)C2)cc1 670435734 KFGXZNBECYPRDJ-ICTCPBKTSA-N 297.402 3.311 0 50 CGAA Cc1occc1C(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 952992083 WRSLNQGELGYURL-UHFFFAOYSA-N 286.306 3.481 0 50 CGAA CCCCc1ccc(CN[C@H](C)c2n[nH]c(C)n2)cc1 952873405 WOCYYDGOMTVTBV-GFCCVEGCSA-N 272.396 3.307 0 50 CGAA C1CCC2(CC1)C[C@H](N[C@H]1CCCSC1)CCO2 167469802 XSBWOHONZAQMMA-KGLIPLIRSA-N 269.454 3.354 0 50 CGAA Cc1cccc([C@@H]2CCCN2c2ncnc(N)c2Cl)c1 302881129 HTTPOTVWNRSSCO-LBPRGKRZSA-N 288.782 3.362 0 50 CGAA COc1cccc2cc([C@@H](C)N[C@@H]3CCCC[C@H]3O)oc12 186794354 PSQDUUIUJINOKV-MRVWCRGKSA-N 289.375 3.396 0 50 CGAA CCn1cc(OC(=O)c2oc(-c3ccccc3)nc2C)cn1 192024779 NTJPEXXEVBMEOY-UHFFFAOYSA-N 297.314 3.086 0 50 CGAA C/C=C(\C)c1nc(C2(c3ccncc3)CCC2)no1 656035288 YMFXRNHINPIMMA-QDEBKDIKSA-N 255.321 3.358 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)c1nnc(C(C)C)s1 1529104299 NKOOSLHLWISTOO-UHFFFAOYSA-N 293.440 3.070 0 50 CGAA CCOC(=O)c1cc2cc(Br)ccc2o1 151323 XLJWAHXKBCDQNP-UHFFFAOYSA-N 269.094 3.372 0 50 CGAA in-vitro CCCn1ncc(N[C@H](C)[C@H]2CCOC2)c1C1CC1 449416021 QYLJZHLSACVTOK-YPMHNXCESA-N 263.385 3.007 0 50 CGAA CC1=CC(C)(C)N2C(=O)/C(=C/N(C)C)c3cc(C)cc1c32 1740816692 PFPOHVNDXIROFN-XNTDXEJSSA-N 282.387 3.440 0 50 CGAA CC(C)(C)SCc1nnc2sc(-c3ccco3)nn12 1772491163 JESFGABMPXQPST-UHFFFAOYSA-N 294.405 3.478 0 50 CGAA CCCn1nc(C2CCCC2)nc1-c1cccc2nn[nH]c12 1857678652 JFMHDQDOPCPZKS-UHFFFAOYSA-N 296.378 3.284 0 50 CGAA O=C(O)C1(c2ccccc2)CCN(Cc2ccccc2)CC1 316342 RYTBNRKHWAWLPQ-UHFFFAOYSA-N 295.382 3.305 0 50 CGAA in-vitro O=C(N[C@@H]1CC12CCCCC2)c1cc(-c2ccccn2)no1 329133448 YZPDYHPXTZUKSS-OAHLLOKOSA-N 297.358 3.189 0 50 CGAA Cc1cc(-c2nnc(CN[C@@H]3CCC[C@@H]4C[C@H]43)o2)c(C)o1 646093967 OLRYYUZBCXNVMN-MRVWCRGKSA-N 287.363 3.225 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H](c2ccccn2)C(C)C)no1 764021322 ZAAAMZCZADFVQX-OAHLLOKOSA-N 287.363 3.320 0 50 CGAA CCn1ccc2ccc(NC(=O)Cc3c(C)n[nH]c3C)cc21 252572622 ZNJOXESYEWHCCF-UHFFFAOYSA-N 296.374 3.182 0 50 CGAA Cc1ccccc1[C@H]1CCN(c2ncnc3[nH]ccc23)C1 263721126 BBETYWCQVRUHFY-ZDUSSCGKSA-N 278.359 3.260 0 50 CGAA Cc1cc(C)n(-c2ccc(OC[C@@H]3C[N@@]3C3CCC3)cc2)n1 1875378508 FDDAMJPNSIOKRN-PXNSSMCTSA-N 297.402 3.105 0 50 CGAA Cc1c(C(=O)N2CC[C@@H]2C(F)F)cc(Cl)nc1Cl 1875370079 AXZUXTYHLTXJAK-SSDOTTSWSA-N 295.116 3.176 0 50 CGAA C=CC(=O)Nc1ccc(Cl)c(CN2CCCCC2)c1 1776000328 YGZOVWOLLDZHEZ-UHFFFAOYSA-N 278.783 3.450 0 50 CGAA CCc1ccccc1O[C@H](C)C(=O)N1CCCCC1 20046079 BGTTXFCNTCXZGV-CYBMUJFWSA-N 261.365 3.029 0 50 CGAA O=Cc1ccccc1-c1noc2cc(C(=O)O)ccc12 114872364 KUGRACLYNAAVSF-UHFFFAOYSA-N 267.240 3.006 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(Cl)nc(Cl)c1N 218029822 XBCWWJVHFBRLEE-UHFFFAOYSA-N 278.139 3.318 0 50 CGAA Fc1cnc(-n2cc(-c3csc(C(F)F)c3)cn2)nc1 2325865191 RFWYYMPYKZWNSN-UHFFFAOYSA-N 296.277 3.468 0 50 CGAA CCOC(=O)c1c(N)sc2c1CC[C@@H](CC)C2 35854 KECVYBAUBFEMBT-MRVPVSSYSA-N 253.367 3.022 0 50 CGAA CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 57595 OLHOIERZAZMHGK-UHFFFAOYSA-N 258.195 3.211 0 50 CGAA biogenic Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O 57646 KMMBBZOSQNLLMN-UHFFFAOYSA-N 280.279 3.467 0 50 CGAA biogenic,in-vitro CCc1cccc(C)c1NC(=O)CSc1nccn1C 307395 MLQQSGSFKIDFJU-UHFFFAOYSA-N 289.404 3.022 0 50 CGAA CC(C)(C)c1ccc(CC(=S)N2CCOCC2)cc1 392735 QMEWZXJKVNVIJC-UHFFFAOYSA-N 277.433 3.186 0 50 CGAA O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1 434934 FOBYSJJSPYUTAD-UHFFFAOYSA-N 292.294 3.148 0 50 CGAA aggregator O=C1CCCC[C@@H]1[C@@H](O)c1ccc(Br)cc1 450542 GZGMNLNQWODJCF-AAEUAGOBSA-N 283.165 3.242 0 50 CGAA Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 549192 ZGWWNEJGNSSLGF-UHFFFAOYSA-N 285.734 3.479 0 50 CGAA C=COCCNC(=O)Nc1ccc(Cl)cc1Cl 2839872 BBYQVYPUDRPRRP-UHFFFAOYSA-N 275.135 3.275 0 50 CGAA Cc1ccc(C(=O)NCCCc2ccccc2)s1 2872721 AUQPEDZOISHTEY-UHFFFAOYSA-N 259.374 3.419 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCc3ccccc32)cc1 2887357 DEAAOTOSCMZUMJ-AWEZNQCLSA-N 281.355 3.352 0 50 CGAA CC(C)CC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 3633908 DFVXUSKCBWOPBO-UHFFFAOYSA-N 280.393 3.283 0 50 CGAA CC(=O)Nc1ccc2c(c1)[C@H](N(C)C)c1ccccc1-2 4759622 ZHDGDMCGQFDHLP-QGZVFWFLSA-N 266.344 3.276 0 50 CGAA CN(C)CCOC(=O)Nc1c(Cl)cccc1Cl 4794714 KUTMPYBJYXAEKE-UHFFFAOYSA-N 277.151 3.104 0 50 CGAA CCCCOc1cccc(OCCCN(C)C)c1 4869022 HDPADCMJCYPDMW-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA Cc1cc2ccccc2n1CC(=O)Nc1nccs1 6390269 YHLCTDPZYHORCF-UHFFFAOYSA-N 271.345 3.045 0 50 CGAA Fc1ccc(-c2ccc(CNC[C@@H]3CCCO3)o2)cc1 6730553 JXYZWTJKUBFSIT-AWEZNQCLSA-N 275.323 3.354 0 50 CGAA COc1ccc(CC(=O)Nc2cccc3ncccc23)cc1 6787861 RMRITTJKZVWKBG-UHFFFAOYSA-N 292.338 3.425 0 50 CGAA Cc1cc(N2CCCO[C@H](C)C2)nc(-c2cccs2)n1 413118907 MMGMJQUZDRFINZ-GFCCVEGCSA-N 289.404 3.129 0 50 CGAA CCC[C@H]1C[C@@H]1NC(=O)Cc1csc(C(C)(C)C)n1 225431120 NGIYRDKAOCIZIH-JQWIXIFHSA-N 280.437 3.288 0 50 CGAA CCOC(=O)c1cnc(Nc2cccc(C)c2)nc1C 10342404 CIXOSYCVOGHGHJ-UHFFFAOYSA-N 271.320 3.014 0 50 CGAA Cc1ccc(C)c(CN(C)C(=O)c2cn3c(n2)CCCC3)c1 252479650 BJHBPNBNPPGMAA-UHFFFAOYSA-N 297.402 3.108 0 50 CGAA O[C@H]1C[C@@H](c2cccc(F)c2)N(c2ccncc2Cl)C1 281836108 YCFSTFXNGUBPCY-WFASDCNBSA-N 292.741 3.186 0 50 CGAA CCN(C(=O)c1ccc2c(c1)ncn2C)C1CCCCC1 120034080 KESFUTFALBERDC-UHFFFAOYSA-N 285.391 3.368 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(N)cc1 35571235 OZKTUGIZGIKRBJ-CYBMUJFWSA-N 262.353 3.341 0 50 CGAA CCCS(=O)(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 35476397 QWVXJIGEIIWGLJ-CYBMUJFWSA-N 287.812 3.217 0 50 CGAA C[C@H](O)[C@@H](C)SCc1ccc(OC(F)F)cc1 172953030 XBCSNRQVZZQBKR-DTWKUNHWSA-N 262.321 3.291 0 50 CGAA c1cc(N2CCCCC2)ccc1-c1nc([C@H]2CCOC2)no1 96142101 XSLOHIDKADYVPR-AWEZNQCLSA-N 299.374 3.231 0 50 CGAA Cc1oc(C(=O)N[C@@]2(c3ccccc3)CC2(C)C)cc1CO 633657446 BMRJIBQMZSUMKX-GOSISDBHSA-N 299.370 3.136 0 50 CGAA CCSC[C@@H](C)NCc1nc2cc(C)c(C)cc2[nH]1 584888155 ANZKNZXSCNUODP-GFCCVEGCSA-N 277.437 3.411 0 50 CGAA C[C@@H](C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1)c1cccc(O)c1 685943038 CGGIYTFSNHZURN-ZTFRIQLXSA-N 299.345 3.307 0 50 CGAA CC[C@H]1C=CCN1C(=O)C(C)(C)Oc1ccccc1OC 952971183 HLCYQIPQFCCCOE-ZDUSSCGKSA-N 289.375 3.030 0 50 CGAA O=C(Nc1n[nH]c(C2CCC2)n1)c1csc(Cl)c1 189709461 RYGRCBZXRHNSHF-UHFFFAOYSA-N 282.756 3.039 0 50 CGAA Cn1cc(C(=O)Nc2cccc(C3CC3)n2)c(C2CCC2)n1 573932615 GNRPXBMZHKRLSM-UHFFFAOYSA-N 296.374 3.212 0 50 CGAA c1ccc([C@@H]2CCCN(c3ncnc4ccccc34)C2)nc1 664125634 KQJBWZLIIHYWSB-CQSZACIVSA-N 290.370 3.409 0 50 CGAA CC(C)C[C@@H](NCCc1ncccn1)c1ccccc1 1875270019 HOWGLEYZXGOMNH-MRXNPFEDSA-N 269.392 3.396 0 50 CGAA CC(C)Sc1ccccc1C(=O)Nc1nncs1 16650863 SJZRCANAOFXEAU-UHFFFAOYSA-N 279.390 3.291 0 50 CGAA CCCCN(C)CCC(=O)Nc1ccccc1Cl 2764892 UJBXQXMIVAZKKU-UHFFFAOYSA-N 268.788 3.401 0 50 CGAA O=C1OC(c2cccs2)=N/C1=C/c1cccs1 461210 KXALDPMLWMNCBR-VQHVLOKHSA-N 261.327 3.154 0 50 CGAA Cc1ncc(Cl)c(NCCCN(C)C2CCCC2)n1 1704325655 RJQVPFGKKUUXHW-UHFFFAOYSA-N 282.819 3.115 0 50 CGAA Cc1nc(C)c(-c2nnc3n2CC2(CCCCCC2)C3)o1 1800416004 FQEFMQQLTGGSGX-UHFFFAOYSA-N 286.379 3.447 0 50 CGAA Cc1ccc2c(CC(=O)NC3CCCC3)coc2c1 6703464 IPPHHDMVKVTNIP-UHFFFAOYSA-N 257.333 3.343 0 50 CGAA CCCOc1ccccc1Nc1nc(CCC)cc(=O)[nH]1 5886865 WXUUJSMKODIBQG-UHFFFAOYSA-N 287.363 3.255 0 50 CGAA CNc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1 12929640 CLEOENHXLJXIBB-UHFFFAOYSA-N 282.752 3.132 0 50 CGAA Fc1ccc(CSc2nc3ncccc3[nH]2)cc1 13113763 QSDVDDQEZWKGBA-UHFFFAOYSA-N 259.309 3.389 0 50 CGAA CC[C@@H](NC(=O)c1cc(C)on1)c1ccc(C)cc1 13329197 SZURSMJDDPXZHM-CYBMUJFWSA-N 258.321 3.173 0 50 CGAA CSc1cccc(CN(C)C(=O)c2ccncc2F)c1 1857692814 VSUQAUBMFUEGOD-UHFFFAOYSA-N 290.363 3.215 0 50 CGAA Cc1cc(I)ccc1Br 2545224 QSQOGKONVJDRNH-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA in-vitro Cc1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)n1 265563065 SUZAQXYBJJYCHE-LBPRGKRZSA-N 296.374 3.307 0 50 CGAA Cc1cncc([C@H](C)Nc2cnn(Cc3cccnc3)c2)c1 1254995815 DCKSZHHHPPAMRI-AWEZNQCLSA-N 293.374 3.203 0 50 CGAA CN(CCC1SCCS1)Cc1ccc(C(=O)O)cc1 864096553 FPUPABOTDRTQEH-UHFFFAOYSA-N 297.445 3.013 0 50 CGAA C=CC(=O)N(Cc1cnsc1C)C[C@@H]1CCC1(F)F 1875389045 ZPXAVNMBYHOPOF-NSHDSACASA-N 286.347 3.011 0 50 CGAA CCC(=O)N1N=C2CC(C)(C)OC[C@@H]2[C@H]1c1ccccc1 52851 JSTVGBAGAHDYRP-XJKSGUPXSA-N 286.375 3.151 0 50 CGAA CCc1cc(-c2cccnc2)n(-c2cccnc2C)n1 2325854592 LUOCZDDSODLRNC-UHFFFAOYSA-N 264.332 3.200 0 50 CGAA O=C(Nc1cccnc1)C1C2CC3CC(C2)CC1C3 247527386 ZWMDZNJGNRPCFV-UHFFFAOYSA-N 256.349 3.092 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 130299 NPHSDBOKJYJHBH-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA CC(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1 316205 GGUZHEJRILCZMD-UHFFFAOYSA-N 297.358 3.469 0 50 CGAA CCC(C)(C)NC(=O)Cc1ccc(Br)cc1 355401 LGXSHSTZYXTSKP-UHFFFAOYSA-N 284.197 3.296 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CCCCCC2)c1 609298 PWCCIYWPJXPVPL-UHFFFAOYSA-N 260.337 3.297 0 50 CGAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCCC1 1460428 OQNUSTJRJRDISX-ZDUSSCGKSA-N 269.344 3.230 0 50 CGAA COc1ccc(C(=O)[C@H](Cc2ccccc2)N(C)C)cc1 4197264 GJTFPWQGSDQBFO-KRWDZBQOSA-N 283.371 3.051 0 50 CGAA CCOc1cc(-c2cnoc2N)cc(OCC)c1OCC 4840315 HCOZUSKIDUMCOX-UHFFFAOYSA-N 292.335 3.120 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1C 6455949 ISILLNMUUVJOAN-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA CC(=O)N1CCC(C(=O)Nc2cccc3ccccc23)CC1 6698683 QVAHIHQJOUNXQF-UHFFFAOYSA-N 296.370 3.037 0 50 CGAA CSCCC(=O)N1CC[C@H](c2ccc(Cl)cc2)C1 110483393 JKWYJYPFTHGLOA-LBPRGKRZSA-N 283.824 3.409 0 50 CGAA CNC(=O)c1ccc(OC)c(-c2cc(F)ccc2C)c1 67679227 AFNPYNWVDRFOPG-UHFFFAOYSA-N 273.307 3.169 0 50 CGAA Cc1ccc2oc([C@H]3NCCc4[nH]cnc43)c(C)c2c1 67842112 AZZFSQPTFOTLMF-HNNXBMFYSA-N 267.332 3.008 0 50 CGAA CCCn1nccc1C(=O)N(C)[C@@H](C)c1cccs1 71388535 OMVMNMMVGKLPHA-NSHDSACASA-N 277.393 3.188 0 50 CGAA Cc1cccc(CN2CC[C@]3(CCCO3)CCC2=O)c1 71715268 ZSEIOOINVYGHKZ-KRWDZBQOSA-N 273.376 3.057 0 50 CGAA CCC(=O)O[C@H](c1ccccc1)[C@H]1CCN(CC)C1 71772206 BCQAFTMYJILPBS-GOEBONIOSA-N 261.365 3.023 0 50 CGAA Cc1nc2ccccc2nc1CS[C@@H]1CCO[C@H]1C 178839387 MOPRUHFGHHGRHC-XHDPSFHLSA-N 274.389 3.349 0 50 CGAA CO[C@H](C)c1cccc(-c2ccc(F)c(C(N)=O)c2)c1 426622917 JZTOQEDHWRKAFQ-SNVBAGLBSA-N 273.307 3.299 0 50 CGAA CC[C@@H](NC(=O)c1ccc(C)c(F)c1)c1cccnc1 223786776 DOOQHULPKHTNCQ-OAHLLOKOSA-N 272.323 3.410 0 50 CGAA CCCn1nccc1-c1cc(F)c2[nH]c(=N)sc2c1 426535705 LHYMOORTOOAFAT-UHFFFAOYSA-N 276.340 3.121 0 50 CGAA COCc1cc(-c2ccc([C@H](C)N3CCCC3)cc2)ncn1 97076244 KVJJFKBCDDZGQX-AWEZNQCLSA-N 297.402 3.447 0 50 CGAA Cc1nc(C(C)C)sc1CNC(=O)C1CC=CC1 252504471 VJBLKYQOLOGDFZ-UHFFFAOYSA-N 264.394 3.157 0 50 CGAA Cc1cc(C)n(-c2ccccc2CN(C)C2CCOCC2)n1 252482931 DQIXECPJTNCFBJ-UHFFFAOYSA-N 299.418 3.100 0 50 CGAA Cc1ccc(C)c(OC2CCN(c3cnccn3)CC2)c1 299154508 OAKBOVOQNJXYLL-UHFFFAOYSA-N 283.375 3.141 0 50 CGAA C[C@@H](NC(=O)c1cccc2c1COC2)C1=CCCCC1 1940193553 UJTYAINZBXNCLN-GFCCVEGCSA-N 271.360 3.336 0 50 CGAA CO[C@H](C)c1noc(CN2CCC[C@H]2c2cccs2)n1 245477620 UOHFECTUGTUOKC-MNOVXSKESA-N 293.392 3.176 0 50 CGAA O=C([C@H]1CCCN(Cc2ccccc2)C1)C(F)(F)F 71790092 GAYNMYZCQZOPDY-LBPRGKRZSA-N 271.282 3.030 0 50 CGAA in-vitro CC[C@H](c1ccccn1)N(C)Cc1ccc(N(C)C)nc1 952861181 DOMIYVIPMXGSJC-MRXNPFEDSA-N 284.407 3.126 0 50 CGAA Cc1ccccc1[C@H]1CCCN1c1ncnc2nc[nH]c12 170020308 MHVUGYOQENQEDG-CYBMUJFWSA-N 279.347 3.003 0 50 CGAA C[C@@H](NC[C@@H]1CCCCO1)c1cccc(-n2ccnc2)c1 170088207 CNYLBGQCNMPGAD-PBHICJAKSA-N 285.391 3.092 0 50 CGAA CN(Cc1ccncc1)c1ccnc2ccsc12 301373823 UUAURCAEMLTEOM-UHFFFAOYSA-N 255.346 3.328 0 50 CGAA CC(C)OCCCn1cnc2cc(F)c(F)cc21 194593682 TUMKCWQNNLPXQH-UHFFFAOYSA-N 254.280 3.130 0 50 CGAA C[C@@H](Nc1cnn(Cc2ccncc2)c1)C(C)(C)C(F)F 657956118 PBBIPWAFRQYQCX-LLVKDONJSA-N 294.349 3.418 0 50 CGAA Cc1c[nH]ccc1=NC(=O)N1CCC(C)(CC(C)C)CC1 585083941 QMZHWXVUWZMXAN-UHFFFAOYSA-N 289.423 3.492 0 50 CGAA C[C@H]1CO[C@H](C)CN1Cc1csc(-c2ccco2)n1 220367380 XBDJWTCRIZYDHE-WDEREUQCSA-N 278.377 3.012 0 50 CGAA Cc1cc(C(=O)O)cc(-c2cc(F)cc3cccnc23)n1 1506420117 UYAMXUWNNYJYKW-UHFFFAOYSA-N 282.274 3.443 0 50 CGAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CC1 376513 ZJGGFHYCTRGINU-QHHAFSJGSA-N 256.132 3.285 0 50 CGAA Brc1cc(Br)c2c(c1)CCO2 4286783 NJQJUJHJJZMVNB-UHFFFAOYSA-N 277.943 3.147 0 50 CGAA in-vitro Cc1ccc(C)c([C@@H](C)NC(=O)c2cccnc2)c1 6741811 GDBKCJSCPCHNQJ-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA Cc1ccc(C)c([C@@H](C)NC(=O)c2ccncc2)c1 6741640 OGNYXOQXQFAUKL-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA CC(C)(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1 5736684 DVMQPRYXQFNDLM-UHFFFAOYSA-N 275.377 3.077 0 50 CGAA COc1cccc(NC(=O)CCc2ccccc2F)c1 19009015 RIWRMPKIBBBRCT-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA O[C@@H]1CCCN(Cc2cccc(-c3cccc(F)c3)c2)C1 19810531 BSUYZWOOHOUYRP-GOSISDBHSA-N 285.362 3.449 0 50 CGAA Clc1cc(Br)c2nc(C3CC3)cn2n1 168238813 OYSHEISHKRCNMU-UHFFFAOYSA-N 272.533 3.023 0 50 CGAA CC(=O)N1c2ccccc2CCc2ccc(N)cc21 229386 SEUMPHLDWPKWRO-UHFFFAOYSA-N 252.317 3.052 0 50 CGAA in-vitro COc1ccc(C=O)cc1OCc1ccccc1F 2584659 GUHOCVVHXDHJKL-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro C=Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 253427688 GKDLGTNHGMUFOF-UHFFFAOYSA-N 285.368 3.081 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(-c2ncccc2F)cn1 904760156 XKWNHRWONXLVSW-UHFFFAOYSA-N 273.311 3.267 0 50 CGAA COc1cc(-c2nnc3n2CCCC3)ccc1OC(C)C 863967239 MSMOIFJYSWRNOA-UHFFFAOYSA-N 287.363 3.077 0 50 CGAA Cc1cc(NC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)cnc1C 893809194 NOFRWXUURYWZPI-BRWVUGGUSA-N 278.355 3.223 0 50 CGAA Cc1cc(C(N)=O)ccc1N[C@@H](C)Cc1ccsc1 689999029 HPQBMFSORYOONN-NSHDSACASA-N 274.389 3.199 0 50 CGAA CCc1nc(CN(C)Cc2ccsc2C(=O)O)cs1 381243957 AJYYOVSILVGTTL-UHFFFAOYSA-N 296.417 3.097 0 50 CGAA CO[C@H](C)c1cccc(-c2cnc3cnccn23)c1 2100556394 MCCCIBBPKSGAAO-LLVKDONJSA-N 253.305 3.104 0 50 CGAA Cn1c(=O)n(C[C@H]2CC[C@@]3(C2)CC3(F)F)c2ccccc21 2325777289 SOXNRHNCJCGWHI-XHDPSFHLSA-N 292.329 3.166 0 50 CGAA CCOc1nn(C)cc1NC(=O)c1csc(C)c1CC 2325783223 FLLYXOMMSZXUJD-UHFFFAOYSA-N 293.392 3.003 0 50 CGAA Cc1ccc(CN(c2ncnc3[nH]cnc23)C2CC2)cc1C 2325822756 NAXCKKRGMRMUOJ-UHFFFAOYSA-N 293.374 3.139 0 50 CGAA Cc1cccc(OCC(=O)Nc2cc(C)c(C)cc2O)c1 172778 XSQGEWWAHMOYLD-UHFFFAOYSA-N 285.343 3.335 0 50 CGAA aggregator Cc1cnc(NC(=O)Cc2c(F)cccc2Cl)s1 1054077 NGHKNGALMOQUIU-UHFFFAOYSA-N 284.743 3.425 0 50 CGAA C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 1055206 KSQBRBVUPPGKFJ-CABZTGNLSA-N 287.281 3.003 0 50 CGAA COc1ccc(CCNCc2ccc(C)s2)cc1OC 2178120 AHAYYYRPKQCEJC-UHFFFAOYSA-N 291.416 3.406 0 50 CGAA CN1CC[C@H](NCc2cc[nH]c2)[C@H]1c1ccc(Cl)cc1 245807482 BSYMGZQRIWDMRZ-JKSUJKDBSA-N 289.810 3.203 0 50 CGAA C[C@H](NC=O)c1nc2ccccc2n1CCc1ccccc1 4810167 QVDKRWVAPCDEOB-AWEZNQCLSA-N 293.370 3.086 0 50 CGAA COC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1 6186621 ROYSMPRRFPWSCL-UHFFFAOYSA-N 254.285 3.343 0 50 CGAA COC(=O)c1ccccc1NC(=O)Nc1cccc(C)c1 6741643 OTUJAKAXRBUCEE-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA CCCCCNC(=O)c1cccc2cccc(C(=O)O)c12 6778174 LHDQKMVUODJQSG-UHFFFAOYSA-N 285.343 3.458 0 50 CGAA OCCc1nc2ccccc2n1Cc1ccccc1Cl 8786071 QVXTVUYJGIAAHA-UHFFFAOYSA-N 286.762 3.273 0 50 CGAA CCCCc1cn(C2CCN(C[C@H](C)CC)CC2)nn1 55358239 LBAYBSGXCRIFMR-CQSZACIVSA-N 278.444 3.304 0 50 CGAA CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1sccc1C 253598340 IOPGFDMOEJNSMP-ZIAGYGMSSA-N 292.448 3.145 0 50 CGAA COc1ccccc1CCCNC1CCSCC1 65495903 FGQZMSGPZUJKOZ-UHFFFAOYSA-N 265.422 3.113 0 50 CGAA C[C@H](NC(=O)C1CCOCC1)c1ccc2c(c1)CCCC2 22871946 OELAVWNJRQREJB-ZDUSSCGKSA-N 287.403 3.169 0 50 CGAA CC(C)[C@H](C(=O)N[C@@H](CO)c1ccccc1)c1ccccc1 479084074 WOHJDEWTKBKTQV-ROUUACIJSA-N 297.398 3.276 0 50 CGAA O[C@@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1 216497996 KVBAAXIVKRWRMF-CYBMUJFWSA-N 265.422 3.362 0 50 CGAA CC[C@H](CNc1cc(-c2ccccc2)nc2ccnn12)OC 72170193 WPCUUXNILQYPLK-CQSZACIVSA-N 296.374 3.233 0 50 CGAA CN(Cc1nc(-c2ccc(C=O)cc2)no1)C1CCCCC1 34924918 LLCOZNIKIPMUFZ-UHFFFAOYSA-N 299.374 3.314 0 50 CGAA O=C(Cc1cccs1)N1C[C@H]2C3CCC(CC3)[C@H]2C1 71682027 BPGXDFQHXSZMDD-VWSDQGQDSA-N 275.417 3.185 0 50 CGAA C[C@@H]1c2cccn2CCN1Cc1ccc(Cl)o1 505638803 RSXBGDYJADQQBE-SNVBAGLBSA-N 250.729 3.311 0 50 CGAA CN(Cc1cccc2cnccc12)C(=O)CC(F)(F)F 77524504 PEMGWPXGPPGVOT-UHFFFAOYSA-N 282.265 3.146 0 50 CGAA c1cnn(-c2ccc(CSC3CCOCC3)cc2)c1 130829006 DBRHENUHJSCYDS-UHFFFAOYSA-N 274.389 3.285 0 50 CGAA Cc1nnc(CN2CCCC[C@@H]2c2cccc(F)c2)o1 72168889 AFTOHBLNQKBIML-CQSZACIVSA-N 275.327 3.244 0 50 CGAA c1cc(Cc2noc([C@@H]3C[C@H]3C3CCCCC3)n2)no1 241965712 UVBLUCKHGJHNHR-QWHCGFSZSA-N 273.336 3.332 0 50 CGAA O=C(Nc1nccs1)[C@@H]1C[C@]12CCCc1ccccc12 174949554 JISBNNZODFDGKK-BBRMVZONSA-N 284.384 3.376 0 50 CGAA CCCCOc1cccc(-c2nccnc2NC)c1 426388386 JLBGEAVVUNITTB-UHFFFAOYSA-N 257.337 3.364 0 50 CGAA COc1ccc(-c2ncnn2C2CCCCC2)cc1O 91587159 XFPYQMPCEWOSKC-UHFFFAOYSA-N 273.336 3.165 0 50 CGAA Cc1cccc([C@H](C(=O)NCC2CCCCC2)N(C)C)c1 95392745 KALDRDHVZMWQGB-QGZVFWFLSA-N 288.435 3.294 0 50 CGAA CC[C@@H](c1nc(-c2nccc3ccccc23)no1)N(C)C 295754512 AGCKTYJIZFGNEW-ZDUSSCGKSA-N 282.347 3.298 0 50 CGAA C[C@H]1C[C@H](c2cccnc2)N(C(=O)NCc2ccccc2)C1 182777434 GSGLQORSFGPVRM-WMLDXEAASA-N 295.386 3.374 0 50 CGAA CC1=CC[C@H](N[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 560533320 BZXRFTDSLGRHTB-UONOGXRCSA-N 288.366 3.019 0 50 CGAA COc1ncnc2cc(Br)c(Cl)cc12 675050765 UYIQHLQKJHBMRG-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA Cc1cncc(N[C@@H]2CCN(c3cccc(Cl)c3)C2)n1 302148776 KRMRQSZPGGKGDF-CYBMUJFWSA-N 288.782 3.129 0 50 CGAA CC(C)n1cc(NC(=O)c2cc[nH]c2C2CCC2)cn1 555504514 GQBCBSHDNZOAHT-UHFFFAOYSA-N 272.352 3.312 0 50 CGAA Fc1ccc(CNCc2ccc3c[nH]nc3c2)c(F)c1 1473965980 WDFHQUCOTBUSFT-UHFFFAOYSA-N 273.286 3.131 0 50 CGAA CCCc1cnc(C)nc1NC1CCN(C(C)C)CC1 1529119490 XFCRTEADINANAW-UHFFFAOYSA-N 276.428 3.022 0 50 CGAA O[C@@H](c1cccs1)C1CCN(c2ncccc2F)CC1 1704325542 JWIADSJCZUHIEH-CQSZACIVSA-N 292.379 3.232 0 50 CGAA CC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1 5831455 OODQLRQGGTZFLH-UHFFFAOYSA-N 292.338 3.081 0 50 CGAA O=C(Cc1ccccc1F)Nc1ccc(Cl)cn1 13746858 ZQOXFJSZVVQJLF-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA O=C(O)Cc1ccc(Br)c(C(F)(F)F)c1 16159925 XHELBVCWQUJGRW-UHFFFAOYSA-N 283.043 3.095 0 50 CGAA CCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1 19632724 XFPKYFMNRUXDOP-UHFFFAOYSA-N 298.386 3.114 0 50 CGAA C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1 247814 LKHPVHKQVKYXRV-UHFFFAOYSA-N 296.407 3.387 0 50 CGAA CC(C)C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1 252491863 LXQCWXSLEILIMO-UHFFFAOYSA-N 287.388 3.213 0 50 CGAA CC(=O)c1cccc(OCc2cn3ccccc3n2)c1 19519287 MJILCFINBDVABF-UHFFFAOYSA-N 266.300 3.116 0 50 CGAA in-vitro C[C@@H](N[C@@H](CC1CCC1)c1ccccc1)c1cnnn1C 863982496 PDSUKOBMJJSWLS-CJNGLKHVSA-N 284.407 3.397 0 50 CGAA O=C(NCc1ccccc1Cl)c1ccsc1 12274757 NTTOMTWDAHIFJW-UHFFFAOYSA-N 251.738 3.332 0 50 CGAA C=CC(=O)N(C)CC(=O)Nc1c(C)cc(C(C)C)cc1C 1875366269 IAOFKYTXEOGZOU-UHFFFAOYSA-N 288.391 3.010 0 50 CGAA Cc1nc(SC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(O)c1C 1875322255 NHFRQVHZZXVMTD-WOPDTQHZSA-N 262.378 3.103 0 50 CGAA Cc1nnsc1CN1CCCC[C@@H]1c1nccs1 252481169 CIDJPNFOSNVRMS-SNVBAGLBSA-N 280.422 3.030 0 50 CGAA CC[C@H](NC1CCN(CC)CC1)c1ccccc1F 163461391 AVAOFRGKGNAAEW-INIZCTEOSA-N 264.388 3.351 0 50 CGAA Cc1sccc1CNc1ccc(-n2cncn2)c(F)c1 312441839 UBPWLRULIVENBP-UHFFFAOYSA-N 288.351 3.388 0 50 CGAA C[C@H]1CN=C(N(C)C(=O)Nc2cccc(Cl)c2)S1 500241 DSZPOLBCAMFMDY-QMMMGPOBSA-N 283.784 3.295 0 50 CGAA C[C@H](NC(=O)CCC(=O)c1ccccc1)c1ccc(O)cc1 4653763 PPARHPWKQGPPRG-ZDUSSCGKSA-N 297.354 3.233 0 50 CGAA COc1c(Cl)cc(Cl)cc1C=C1N=C(C)OC1=O 2053494200 OXWGHBBIXWOXHF-UHFFFAOYSA-N 286.114 3.318 0 50 CGAA COC(=O)c1ccc(OCc2cccc(F)c2)cc1 153437 CRSAJAUIAXPCDO-UHFFFAOYSA-N 260.264 3.191 0 50 CGAA c1cncc(CN2CCc3c([nH]c4ccccc34)C2)c1 207510 UVSPWVMTJHQWMU-UHFFFAOYSA-N 263.344 3.121 0 50 CGAA COc1ccc([C@H](O)[C@H](C)c2nc3ccccc3n2C)cc1 239169 WDOUAFDJXYNQGM-YVEFUNNKSA-N 296.370 3.419 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)[C@H]1C[C@H]1c1ccccc1 368935 XSIZKMVNFSTJAG-STQMWFEESA-N 277.327 3.305 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(Cl)c1 372241 IASQCMHOTKBIGQ-VXGBXAGGSA-N 281.739 3.170 0 50 CGAA COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C)cc1)C2 427719 QLNMUGZWLRNREI-ZDUSSCGKSA-N 297.354 3.331 0 50 CGAA aggregator O=C(Cc1ccc(Br)cc1)NC1CCCC1 444233 BFFXKPJDMZULBQ-UHFFFAOYSA-N 282.181 3.050 0 50 CGAA COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1 611284 ILIGLHWCBXUSJB-UHFFFAOYSA-N 299.330 3.129 0 50 CGAA O=C(Oc1ccccc1F)c1cc2ccccc2oc1=O 2887708 MAZHLQAQUKWQKA-UHFFFAOYSA-N 284.242 3.151 0 50 CGAA CC(=O)N[C@@H](Nc1cccc(F)c1)C(Cl)(Cl)Cl 3130013 IIYZSJHDINWMIL-VIFPVBQESA-N 299.560 3.070 0 50 CGAA COc1ccc(-c2ocnc2CC2CC2)cc1OC 2356163117 YLZMNRAYKSIPHZ-UHFFFAOYSA-N 259.305 3.311 0 50 CGAA O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccs1 3364026 PZXZBOCPXBBBQV-UHFFFAOYSA-N 279.386 3.038 0 50 CGAA CCCN(CCC)S(=O)(=O)Cc1ccccc1Cl 4839714 RDHPWFBFCGFSTP-UHFFFAOYSA-N 289.828 3.292 0 50 CGAA c1ccc(CCC[C@H]2CN(Cc3cccnc3)CCO2)cc1 20782274 ITMQYGOCQUBNLP-IBGZPJMESA-N 296.414 3.305 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)Cc1cccs1 9219089 VUWOUGNTQCXOHX-NSHDSACASA-N 275.373 3.177 0 50 CGAA CC[C@H](C)c1ccc([C@H](C)NC(=O)/C=C\C(=O)O)cc1 100156436 MMBXDVKRIPMJCB-XJNROGLQSA-N 275.348 3.018 0 50 CGAA Cc1n[nH]c([C@@H](C)Oc2cccc(C(F)(F)F)c2)n1 65398973 CQIJHQBSEVWDFT-SSDOTTSWSA-N 271.242 3.272 0 50 CGAA O=C(O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 170427 UKGSCFPMDBMXQI-UHFFFAOYSA-N 284.098 3.251 0 50 CGAA in-vitro Cc1cc(C2CCC2)nc(NCC[C@@H](C)n2ccnc2)n1 71681701 CCGVQECNOOFZKK-CYBMUJFWSA-N 285.395 3.312 0 50 CGAA Cc1nn(C)c(Cl)c1C(=O)c1cccc(Cl)c1 71771795 GHNLOPNEXMTLCI-UHFFFAOYSA-N 269.131 3.266 0 50 CGAA CC(=O)NCc1ccc(-c2c[nH]c3ccc(C)cc23)nc1 215604570 YPJGRILNIOUUTO-UHFFFAOYSA-N 279.343 3.174 0 50 CGAA COc1cccc([C@H]2CCN2Cc2cncn2C(C)C)c1 215021223 OMSNRKMSCSAEMZ-QGZVFWFLSA-N 285.391 3.420 0 50 CGAA Cc1cccc2c1-c1c(C)cccc1CS(=O)(=O)C2 45069335 YEZPVOKUTJJUHW-UHFFFAOYSA-N 272.369 3.399 0 50 CGAA CCOC(=O)[C@@H]1CC(F)(F)CCN1[C@H](C)c1ccccc1 225341712 CVCWYZPJDAJMTP-OCCSQVGLSA-N 297.345 3.410 0 50 CGAA Cc1nc(NC/C=C/c2ccccc2)cc(C2CC(O)C2)n1 220187033 QTWFLUNJAIYJMT-VMPITWQZSA-N 295.386 3.149 0 50 CGAA CCOC(=O)c1ccnc(Oc2cccc(C(C)=O)c2)c1 83251961 SBKOGHCANKXQHW-UHFFFAOYSA-N 285.299 3.253 0 50 CGAA CC(C)(C)OC(=O)NCC[C@@H]1CNc2ccccc2C1 616671136 YXSNSUVQYFKYIZ-LBPRGKRZSA-N 276.380 3.186 0 50 CGAA CCc1nc(CN(C)[C@H](C)Cc2cc(C)ccn2)c(C)[nH]1 97694686 RQYIKZBFMWXZCL-CYBMUJFWSA-N 286.423 3.047 0 50 CGAA CCc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)n(C)n1 426503586 RIHICRAEQCAMEQ-ZDUSSCGKSA-N 284.407 3.201 0 50 CGAA CCn1nc(CC(C)C)cc1C(=O)N1C[C@@H]2CCC[C@H]1C2 92061998 VNTPLFXDYKVWNY-HIFRSBDPSA-N 289.423 3.116 0 50 CGAA Cc1ccc2nccc(-c3nc([C@@H]4CCOC4)no3)c2c1 96151499 AMCZBMVVGHUXOL-LLVKDONJSA-N 281.315 3.097 0 50 CGAA O=C(CC1Cc2ccccc2C1)N1CCC(F)(F)CC1 243956786 CDWRQTWBZPPCRX-UHFFFAOYSA-N 279.330 3.049 0 50 CGAA Cc1ccc(CN(C)Cc2ncc(C)c(O)c2C)s1 299801128 WKHOTLNRFNGSFH-UHFFFAOYSA-N 276.405 3.406 0 50 CGAA O=C(NCc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CC12CCC2 584900010 XORGDNMXAOJKKQ-JTQLQIEISA-N 289.766 3.023 0 50 CGAA COc1ccc(Br)c(OC(F)(F)F)c1 44830770 QJLVTLBFKKRXFW-UHFFFAOYSA-N 271.032 3.356 0 50 CGAA in-vitro Cc1cc2cccc(C(=O)N(C)Cc3c[nH]nc3C)c2o1 952972054 FCKUDZMULUUFQY-UHFFFAOYSA-N 283.331 3.045 0 50 CGAA CCCN(CCc1ccccc1)C(=O)c1cc[nH]c1C 952987263 MUDAIJCLFDYAKH-UHFFFAOYSA-N 270.376 3.418 0 50 CGAA COc1cc(NC(=O)[C@@H]2C(C)=C2c2ccccc2)ccc1O 952971448 SHZBYQXQJUYVIB-QGZVFWFLSA-N 295.338 3.443 0 50 CGAA COC1CCC(N[C@@H](C)[C@H](c2ccccc2)N(C)C)CC1 186319584 WYDAWIFFOIEGQB-IWCVFHTOSA-N 290.451 3.225 0 50 CGAA Cc1cc(NC[C@H]2CCC(C)(C)O2)nc(-c2cccnc2)n1 302486802 YOZPMYFETMNEBJ-CQSZACIVSA-N 298.390 3.217 0 50 CGAA Cc1ccccc1C1(NC(=O)Cc2c(C)n[nH]c2C)CCC1 585090593 SMMPDXFFOJDEHO-UHFFFAOYSA-N 297.402 3.073 0 50 CGAA CO[C@H](C)[C@H](C)Sc1n[nH]c(-c2ccccc2F)n1 585133054 POURXHZXZWOQAX-BDAKNGLRSA-N 281.356 3.126 0 50 CGAA C=CC(=O)N(Cc1ccccc1)Cc1ccsc1 685944970 LNZGSURSGNIJLY-UHFFFAOYSA-N 257.358 3.463 0 50 CGAA COCCC[C@@H]1CCCN(C(=O)c2ccncc2Cl)C1 1506402109 IOLANJGHJCWQGM-LBPRGKRZSA-N 296.798 3.014 0 50 CGAA COc1ccc(-c2cccc3ccnn23)cc1OC 1506425437 PANHMOWVWDSPSA-UHFFFAOYSA-N 254.289 3.019 0 50 CGAA Cc1cc(C)n(C[C@H](C)NCc2c(F)cccc2Cl)n1 1529187502 UFYITKMJFBVODE-NSHDSACASA-N 295.789 3.471 0 50 CGAA O=C(O)c1cc2ccccc2c(Br)c1O 1684284 HBUFBIFPUAHIDX-UHFFFAOYSA-N 267.078 3.006 0 50 CGAA in-vitro FC(F)(F)c1ccc(N2CCC[C@@H](NC3CCC3)C2)nc1 11661117 HXOAMHHVWJIOHO-CYBMUJFWSA-N 299.340 3.211 0 50 CGAA O=S(=O)(Cc1ccc(F)cc1)NC1CCCCCCC1 16578317 MQVXMLOKFVZMIN-UHFFFAOYSA-N 299.411 3.358 0 50 CGAA Clc1ccccc1-c1ccc(CN2CCOCC2)o1 16662689 YECGYGDPKZBCKF-UHFFFAOYSA-N 277.751 3.432 0 50 CGAA COc1c(C)cc(NC(=O)c2ccccc2O)cc1C 471761 AOXNGOXZPSVAGJ-UHFFFAOYSA-N 271.316 3.270 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccccc1F 227221217 OQQVZEVXWHEYOL-UGFHNGPFSA-N 277.339 3.043 0 50 CGAA CC(C)[C@H]1CCN1C(=O)NCc1coc(-c2ccccc2)n1 540571214 CPBSWUQSNOJVMA-OAHLLOKOSA-N 299.374 3.282 0 50 CGAA COC[C@H](C)C(=O)N1CCC[C@H]1c1ccccc1Cl 264027095 JEADOKBSTFQLPU-FZMZJTMJSA-N 281.783 3.286 0 50 CGAA c1cnc2ccnc(N3CCC[C@@H]3[C@H]3CCCOC3)c2c1 1875286756 DOJZQRFHEDVFSN-XJKSGUPXSA-N 283.375 3.025 0 50 CGAA Fc1ccc(-n2nc(C3CC3)nc2[C@@H]2CCCOC2)cc1 1875348512 TZHSBUUHUYAIPZ-GFCCVEGCSA-N 287.338 3.178 0 50 CGAA Cc1n[nH]cc1C1CCN(c2nccc3cccnc23)CC1 884499352 AXBJSQCGERYGCO-UHFFFAOYSA-N 293.374 3.045 0 50 CGAA Fc1ccc2nc(C(F)(F)Br)[nH]c2c1 1775956206 BFLOYPLQJJTAMZ-UHFFFAOYSA-N 265.032 3.146 0 50 CGAA OCc1ccccc1OCc1csc([C@@H]2CCCO2)n1 153428510 LMXZHQLVZGEAOK-AWEZNQCLSA-N 291.372 3.066 0 50 CGAA COC(=O)c1c(C)[nH]c(-c2cc3ccccc3o2)c1O 4785107 ZXPAGBCVJQIYBT-UHFFFAOYSA-N 271.272 3.229 0 50 CGAA COc1cc(Nc2nccc3cccnc23)cc(OC)c1 2100557658 YKNAMRRFAIFDSX-UHFFFAOYSA-N 281.315 3.391 0 50 CGAA C[C@H]1C[C@@H](C)CN(CCCOc2ccccc2C=O)C1 4841244 IFEGIWXOPJRHIY-GASCZTMLSA-N 275.392 3.246 0 50 CGAA CC(C)c1cc([C@@H]2CCCN(C3CC=CC3)C2)n[nH]1 2325790956 ZSDASJWQCDJDPP-CYBMUJFWSA-N 259.397 3.431 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc2ccccc2c1 50625 NNTGSYBESMEOAN-HZPDHXFCSA-N 295.338 3.445 0 50 CGAA Cc1nc([C@@H]2CC(=O)OC23CCCCC3)cs1 190213 IXPUKCIEWPWDEO-JTQLQIEISA-N 251.351 3.185 0 50 CGAA CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 198709 XHNGWOCUNBNAQR-UHFFFAOYSA-N 252.273 3.453 0 50 CGAA CNc1cc(C)nc(-c2ccc(Br)cc2)n1 209505 OHSJFWDPQZRDTI-UHFFFAOYSA-N 278.153 3.256 0 50 CGAA C[C@H](CCCC(C)(C)O)NC1Cc2ccccc2C1 221252 MWSWVLXPCGNKDB-CYBMUJFWSA-N 261.409 3.073 0 50 CGAA Cc1ccc(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1 514798 DPPWKIQZZUMELU-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA CSc1ccc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc1 611138 UMOXJRIWEJWPBW-QWRGUYRKSA-N 281.446 3.193 0 50 CGAA O=Cc1cn(-c2ccc(Cl)cc2)nc1-c1cccnc1 732198 RFIBZXXUMVZGRA-UHFFFAOYSA-N 283.718 3.400 0 50 CGAA O=C(CC1CCCCC1)NCc1ccc2c(c1)OCO2 780044 SQELYSIGNLTIOX-UHFFFAOYSA-N 275.348 3.002 0 50 CGAA CCOc1ccc(CNCCc2ccccc2)cc1 2576550 KSAWFHIMDDBWSJ-UHFFFAOYSA-N 255.361 3.418 0 50 CGAA CC(=O)c1ccc(OCc2ccc3c(n2)NCC3)cc1C 2356153801 VLLXQWXNVQCCBQ-UHFFFAOYSA-N 282.343 3.140 0 50 CGAA Cc1cn2cc(C3(c4ccccc4)CCNCC3)nc2s1 2356156806 RXKMNSHBYDTRFK-UHFFFAOYSA-N 297.427 3.374 0 50 CGAA COc1ccc(-c2cnc3cnccn23)cc1Cl 2356161122 GXUQFIJUPWEHRE-UHFFFAOYSA-N 259.696 3.058 0 50 CGAA Cc1cccc(CNCCc2ccc3c(c2)OCO3)c1 2901248 XQHRBLSOIDNKIR-UHFFFAOYSA-N 269.344 3.056 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nccs1 4603726 UDBIUWFXXGKZSG-MRVPVSSYSA-N 282.752 3.203 0 50 CGAA O=C(Nc1ccc(OCCOc2ccccc2)cc1)C1CC1 6746267 HAYZKBSTLIHIKJ-UHFFFAOYSA-N 297.354 3.493 0 50 CGAA CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](C(C)C)CC1)C(=O)O 462649663 QHUAAMGUBNFGQB-MGPQQGTHSA-N 283.412 3.064 0 50 CGAA CC(C)CCN1CCN(C2CCCCCC2)C[C@@H]1CCO 23373440 WKWDWLWYLCDSQF-SFHVURJKSA-N 296.499 3.124 0 50 CGAA C[C@@H](c1ccon1)N(C)C(=O)c1scc2c1CCCC2 65461598 WNYWUAVPQOJCFZ-JTQLQIEISA-N 290.388 3.448 0 50 CGAA COc1ccc(C)cc1C(=O)NCCCOC1CCCC1 61257216 RPWNLLRWADJVOZ-UHFFFAOYSA-N 291.391 3.083 0 50 CGAA O=c1c2ccc(-c3cccs3)nc2[nH]n1-c1ccccc1 20720124 UUYOCHUHVNWETF-UHFFFAOYSA-N 293.351 3.442 0 50 CGAA COCCCN1C(=O)c2ccccc2NC12CCCCC2 66128563 CWAXNFGDZCEODP-UHFFFAOYSA-N 288.391 3.251 0 50 CGAA OCc1cc(-c2cccc(C(F)(F)F)c2)ccn1 65398511 YHRMXAKHVDYUQI-UHFFFAOYSA-N 253.223 3.260 0 50 CGAA Oc1ccccc1CCc1nncn1-c1ccc(Cl)cc1 67725062 YQFQJXIXYQDDGY-UHFFFAOYSA-N 299.761 3.412 0 50 CGAA Cc1ncoc1C(=O)Nc1ccc(Cc2ccncc2)cc1 354397744 XZTFEFJZKCAYEQ-UHFFFAOYSA-N 293.326 3.221 0 50 CGAA COC(=O)c1scc(-c2ccccc2Cl)c1N 67172779 UBYCNUKVNNNQSE-UHFFFAOYSA-N 267.737 3.437 0 50 CGAA COc1cccc(F)c1-c1cc(NC(C)C)ncn1 65460973 YNKVKUDYMLCDTD-UHFFFAOYSA-N 261.300 3.112 0 50 CGAA O=c1cc(-c2ccco2)sc2nnc(-c3ccccc3)n12 4776512 RFTWVOBFGJERJQ-UHFFFAOYSA-N 295.323 3.078 0 50 CGAA O=C(Nc1ncc(-c2ccccn2)s1)c1ccccc1 359393459 WTVBONSPEWPXLS-UHFFFAOYSA-N 281.340 3.457 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 31852005 LYJATAZRFZUMJK-MJBXVCDLSA-N 293.432 3.111 0 50 CGAA Brc1cscc1I 39255831 IIKCBCVSLGOBRF-UHFFFAOYSA-N 288.935 3.115 0 50 CGAA Cc1csc([C@@H](C)NC(=O)c2cccn2C(C)C)n1 121142757 JHRYLQGTGLRVTK-LLVKDONJSA-N 277.393 3.325 0 50 CGAA O=C(c1c(Br)ccc(F)c1F)C(F)(F)F 40571881 JKNSBIVANGAQRU-UHFFFAOYSA-N 288.997 3.472 0 50 CGAA CC(C)c1cccc(C(=O)N=c2cc([C@H]3CCCO3)[nH][nH]2)c1 616824856 PGQDFUMCYGIBNZ-OAHLLOKOSA-N 299.374 3.059 0 50 CGAA CCS[C@@H]1CCCCN(c2cc(C)nc(CC)n2)C1 342153266 HJHICCKANWZKBU-CYBMUJFWSA-N 279.453 3.459 0 50 CGAA Cn1ccnc1-c1ccc(C(=O)N2CCCCCCC2)cc1 426615577 RCAQRNRHAJWZML-UHFFFAOYSA-N 297.402 3.493 0 50 CGAA C[C@H](c1ccc(-c2cccc(F)c2C(N)=O)cc1)N(C)C 426372017 JRFQLWCMUADSDY-LLVKDONJSA-N 286.350 3.214 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCC(CO)CC2)CC1 238790006 NREWQDPOGVEGDD-UHFFFAOYSA-N 283.412 3.186 0 50 CGAA Cc1ccc(C)c(OCc2nc([C@H]3CCOC3)no2)c1C 96167049 BQIYPTJQWDREJD-ZDUSSCGKSA-N 288.347 3.078 0 50 CGAA CC(=O)N(C)c1ccc(C[C@H]2COc3ccccc3C2)cc1 91807685 MFOMMKFDBQZFDL-MRXNPFEDSA-N 295.382 3.463 0 50 CGAA CN(C)[C@@H]1CCCN(C/C=C/c2ccc(F)cc2)CC1 97173235 XWJLNNMLVMOWAH-NJELEJDNSA-N 276.399 3.255 0 50 CGAA CC(C)Cn1cncc1CN(C)Cc1ccc(F)cc1 244724349 MSKPFFKGUKBEPO-UHFFFAOYSA-N 275.371 3.310 0 50 CGAA C[C@@H]1C[C@@H]1c1ccc(/C=C/c2nnc([C@H]3CCOC3)o2)o1 299740924 CFJGABBIFRWKBE-DFYAXVKGSA-N 286.331 3.460 0 50 CGAA CC(=O)c1cc(CN2CC(N3CCCC[C@@H]3C)C2)cs1 252484907 GKIDQWWIZXNZHL-LBPRGKRZSA-N 292.448 3.009 0 50 CGAA Cc1cccc(-c2c[nH]nc2C)c1Br 725271349 DQOGVDHZQGYTMF-UHFFFAOYSA-N 251.127 3.456 0 50 CGAA CCc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)o1 188727407 AAKMCQNMFCSUIZ-DOMZBBRYSA-N 293.407 3.331 0 50 CGAA C=CC(=O)Nc1cc(NC(=O)[C@@H]2C[C@H]2C(C)C)ccc1F 187774488 MBDIQMFOSCGZDV-NWDGAFQWSA-N 290.338 3.181 0 50 CGAA CC(C)Cc1ccc(C(=O)N2C[C@H]3C[C@@]3(C)C2)cc1 1775976857 ALZPVTIWOGXVOH-WBVHZDCISA-N 257.377 3.367 0 50 CGAA CC(C)[C@@H](N(C)Cc1ccco1)n1nnc2ccccc21 5285098 NFZDAVJPMBQPRL-INIZCTEOSA-N 284.363 3.311 0 50 CGAA CCNCC[C@@H]1CCC(=O)N1Cc1cccc2ccccc12 12244772 BQUPLTFDFJABDV-KRWDZBQOSA-N 296.414 3.330 0 50 CGAA COc1ccc(CCNCc2cccc(F)c2)cc1 19642982 MEOMVRCTJZCXGY-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA O=C(O)c1ccc2c(ccn2Cc2ccccc2)c1 19702735 IHPNBWHNSYQPAY-UHFFFAOYSA-N 251.285 3.388 0 50 CGAA Cc1cc(SCC(=O)c2c[nH]c3ccccc23)ncn1 1286630 CPUIDPBCGPMZLB-UHFFFAOYSA-N 283.356 3.241 0 50 CGAA Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12 514264233 KAXAUWZJVWGFDO-UHFFFAOYSA-N 278.290 3.295 0 50 CGAA Cc1ccc2nc(O)[nH]c2c1-c1ccc(OC2CC2)nc1 1875303973 VFPJIPSWIQEPRB-UHFFFAOYSA-N 281.315 3.180 0 50 CGAA Cc1cccc2c(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)nccc12 1875307995 OVBFSJNCFUYTQR-SOUVJXGZSA-N 292.382 3.485 0 50 CGAA CCc1nccn1CCCN[C@@H]1CCCC(C)(C)C1 65420789 XNDLNXFTXZFZGY-CQSZACIVSA-N 263.429 3.394 0 50 CGAA Cc1nccn1[C@H](C)CC(=O)N1CCCc2ccccc2C1 2100545206 JPRZWGIQTWOQJI-CQSZACIVSA-N 297.402 3.118 0 50 CGAA Cc1cnc(Nc2ccc(C(F)(F)F)cn2)nc1N(C)C 2100547849 OXHQEXGBPOOOFE-UHFFFAOYSA-N 297.284 3.008 0 50 CGAA O=C(Cc1ccc(Br)cc1)Nc1nccs1 30512 ONKKUHNUCHZGFS-UHFFFAOYSA-N 297.177 3.087 0 50 CGAA CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 52848 JKOILEIYPNJUGJ-UHFFFAOYSA-N 257.318 3.021 0 50 CGAA COC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 91194 SLEMOXQZCBGDCI-UHFFFAOYSA-N 285.299 3.083 0 50 CGAA COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 101286 AEJJFGDHYXSPNW-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CC1=NN(C(=O)c2ccc(Cl)cc2)[C@](O)(C(C)(C)C)C1 276551 LWQUPZOVUVNWBP-OAHLLOKOSA-N 294.782 3.297 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12 298871 VALUSFBVAXMEGU-CABCVRRESA-N 295.338 3.445 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2cc(C)ccc2O)cc1 464160 HVPNIUDXDZIYCO-UHFFFAOYSA-N 298.342 3.301 0 50 CGAA COCCNc1ccnc2c(C)cc(Cl)cc12 1778808 MFODNMQQOUNVBQ-UHFFFAOYSA-N 250.729 3.255 0 50 CGAA CC(=O)c1ccc(OCCCN2CCC[C@H](C)C2)cc1 2009074 UDOGRGCITVUWOQ-AWEZNQCLSA-N 275.392 3.390 0 50 CGAA CNC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2172128 BOIIXGFYKTYRPY-UHFFFAOYSA-N 252.623 3.110 0 50 CGAA O=C(C1CC1)n1cc(C(=O)C(F)(F)F)c2ccccc21 2816084 CLQVXTZTGDBCFF-UHFFFAOYSA-N 281.233 3.437 0 50 CGAA CCOc1ccc(-c2cnc(SCC)nc2N)cc1 6703749 VAXRJYDAUZOPIO-UHFFFAOYSA-N 275.377 3.237 0 50 CGAA O=c1[nH]c(SCc2ccc(F)cc2)nc2c1CCCC2 8587311 LOQPSRVIFLHDMZ-UHFFFAOYSA-N 290.363 3.080 0 50 CGAA CCN(C(=O)c1cc(C)oc1-c1ccccc1)[C@@H](C)CO 67677718 DSIRTIPSPTZYBJ-LBPRGKRZSA-N 287.359 3.098 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(NC(=O)C(C)C)ccc1Cl 127890916 RXWBNSJUILKOBR-SNVBAGLBSA-N 296.798 3.463 0 50 CGAA C[C@@](O)(CCNCc1cccnc1Cl)c1ccccc1 189834917 GZRCXLHJCHIBEQ-MRXNPFEDSA-N 290.794 3.122 0 50 CGAA Cc1cccc(NC(=O)[C@H]2COc3ccccc32)c1 334464868 BXPGWLHTVGWADZ-AWEZNQCLSA-N 253.301 3.110 0 50 CGAA Cn1cc(N[C@H]2CCCSc3ccccc32)cn1 157365458 YIYDWXMZDFGUFF-ZDUSSCGKSA-N 259.378 3.459 0 50 CGAA Cc1ccccc1[C@@H]1CCCN(Cc2cnn(C)c2)C1 72429422 MNEYRZZBKFQNMG-MRXNPFEDSA-N 269.392 3.108 0 50 CGAA Oc1ccc(Oc2ncc(Br)s2)cc1 74938052 OETQLDVRDGHJRN-UHFFFAOYSA-N 272.123 3.404 0 50 CGAA COc1cccc(NC(=O)c2ccc(-n3ccc(C)n3)o2)c1 199464149 QCQIHFAODUPQPE-UHFFFAOYSA-N 297.314 3.035 0 50 CGAA CC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)c1 85221200 XCSFOVMKSUOWGX-UHFFFAOYSA-N 276.258 3.125 0 50 CGAA Cc1ccc(CNc2nccc(-c3ccccn3)n2)o1 96136414 ULFOHTFFZZOREA-UHFFFAOYSA-N 266.304 3.052 0 50 CGAA Cn1c(CN2CC[C@](C)(O)C(C)(C)C2)cc2ccccc21 91326057 GBBOHUQMCNFZAX-SFHVURJKSA-N 286.419 3.161 0 50 CGAA COC(=O)c1cccc(-c2ccc(OC)cc2OC)c1 97756987 PJXXCRRJSKWFQW-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CCc1ncc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1 95361802 YAXXYKMAZHAGFF-HNNXBMFYSA-N 299.349 3.155 0 50 CGAA CCOC(=O)c1ccc(-c2ccc(N)cc2)cc1F 95495638 RMMOZMGREZZFRE-UHFFFAOYSA-N 259.280 3.252 0 50 CGAA CCn1ccc(CN(C)Cc2cccc(Cl)c2)n1 244774001 PMECIQRACDFRPL-UHFFFAOYSA-N 263.772 3.188 0 50 CGAA CC[C@H](NC(=O)c1ccc2oc(C)cc2c1)[C@H]1C[C@H](O)C1 244742067 OBHMZDPLIYDYBE-QEJZJMRPSA-N 287.359 3.021 0 50 CGAA CCCc1cc(C(=O)Nc2ccc(C(F)F)nc2)no1 622922119 APGJIWBJLLZWDQ-UHFFFAOYSA-N 281.262 3.212 0 50 CGAA CC(C)(C)c1nc(N)c2ccc(Br)cc2n1 299889469 JUTJSUMDKIVRRI-UHFFFAOYSA-N 280.169 3.272 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)NCCCn1cccc1 534583431 PDXITMUJKXXGJM-OAHLLOKOSA-N 275.396 3.018 0 50 CGAA Cc1cccnc1C[C@H](C)Nc1nnc(C(C)C)s1 670462196 JFCAPHAMEXBOQA-NSHDSACASA-N 276.409 3.408 0 50 CGAA NC(=O)/C=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 675031475 PYZNHAMQUAXYPF-SOFGYWHQSA-N 297.232 3.344 0 50 CGAA COc1cc(NC(=O)[C@H]2C(C)=C2c2ccccc2)ccc1O 952971426 SHZBYQXQJUYVIB-KRWDZBQOSA-N 295.338 3.443 0 50 CGAA COC(=O)c1ccc([C@H](C)N2CCC3(CCC3)C2)o1 170662468 ACVGRAWYHLIEQZ-NSHDSACASA-N 263.337 3.003 0 50 CGAA Cc1ccc(F)c(NC(=O)C2(C(=O)OC(C)(C)C)CC2)c1 408522279 GRMUCQXECMOOKV-UHFFFAOYSA-N 293.338 3.195 0 50 CGAA C[C@@]1(c2ccccc2Cl)Nc2ccccc2-c2nnnn21 1615055176 HVCKKJANVYZAON-OAHLLOKOSA-N 297.749 3.140 0 50 CGAA COc1cc(Cl)c(C)cc1NC(=O)c1ccncc1 145425 ZBYYAAFYRNPRNV-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA Cc1ccc(CN(C)C(=O)c2cccc(-c3cn[nH]c3)c2)o1 1506396694 MRXSSILZVWBSSZ-UHFFFAOYSA-N 295.342 3.250 0 50 CGAA Cc1ccc([C@@H](C(=O)O)N2C[C@H]3CC=CC[C@H]3C2)cc1 1506421001 CXRCWDMLIKBWJU-XHSDSOJGSA-N 271.360 3.019 0 50 CGAA Cc1ncsc1CCN(C)c1ncnc2sccc12 1529119372 FXJZESKLAFYTAM-UHFFFAOYSA-N 290.417 3.135 0 50 CGAA Cc1cc(C)n(-c2ccc(Br)cc2)n1 12370829 ATCMNDCOEJOOSF-UHFFFAOYSA-N 251.127 3.252 0 50 CGAA in-vitro Cc1ccccc1N1CCN(C(=O)CC(C)(C)C)CC1 16603590 XYHYLYRVNITGKO-UHFFFAOYSA-N 274.408 3.080 0 50 CGAA Cc1c(CN2CCC[C@@H]2C2(O)CC2)oc2ccccc12 1772813346 XNEAMRZEZZMLEY-MRXNPFEDSA-N 271.360 3.231 0 50 CGAA Cc1ccc([C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)o1 248705096 HICNCZLMQPSFKT-MXYBEHONSA-N 261.365 3.196 0 50 CGAA O=S(=O)(NCC1CCCCC1)c1ccc(Cl)s1 5769899 NQQSGRSIJBXGJO-UHFFFAOYSA-N 293.841 3.260 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)cc1 14553762 SHRVSTHBULUIIP-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA COc1ccc(CC(=O)NCCC2=CCCCC2)cc1 86955 QIXKSRMRGXDDEH-UHFFFAOYSA-N 273.376 3.244 0 50 CGAA in-vitro Cc1ccc(C)c(OCC(=O)Nc2ccc(O)cc2)c1 619275 HSRWHDGNIDWBPQ-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1ccc2c(C(=O)N(C)[C@@H](C)C3CC3)c[nH]c2c1 1875290465 IWFWCHALBUJDOC-NSHDSACASA-N 256.349 3.347 0 50 CGAA Cc1nccn1[C@](C)(CCc1ccc(Cl)s1)C(=O)O 1776003628 BEHQEYYVVYZYSK-CYBMUJFWSA-N 298.795 3.339 0 50 CGAA COc1ccc(Cl)c(NC2CCC(C(=O)O)CC2)c1 261582239 GQIBQPSMDKULIU-UHFFFAOYSA-N 283.755 3.404 0 50 CGAA O=Cc1c(F)ccc(Br)c1C(F)(F)F 575689915 MCEIEYQLFRLYQM-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA Cc1sc(C)c([C@@H]2C=CN=CN2)c1Br 480760 OWUQSWALHFJKCS-QMMMGPOBSA-N 271.183 3.314 0 50 CGAA C[C@H](NCC1(C)CCCC1)c1nc(C(=O)O)cs1 2325789694 GJPSSKCOGCJCTG-VIFPVBQESA-N 268.382 3.072 0 50 CGAA COc1ccc(C(=O)c2coc3ccc(O)cc23)cc1 54917 VUQAOMULUVFNHK-UHFFFAOYSA-N 268.268 3.378 0 50 CGAA biogenic CC(C)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 57004 ILABSMRKFLZNPK-DLBZAZTESA-N 255.361 3.459 0 50 CGAA COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1 57667 ANVFDWBCVDQNEZ-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2)n1 111888 FTRCVKOOUYNYRA-UHFFFAOYSA-N 276.336 3.208 0 50 CGAA Cc1ccccc1OCC(=O)N[C@H](C)c1ccccc1 130083 JEOKNHXXGPBOIV-CQSZACIVSA-N 269.344 3.251 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C 158443 XDZRXTWLGGJKLD-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)c1cccs1 183804 DRUFFVMRPBNBPZ-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA Clc1ccc(OCCn2nnc3ccccc32)cc1 235640 DTCBGRXWVXPFIJ-UHFFFAOYSA-N 273.723 3.164 0 50 CGAA c1coc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1 257529 VOVHCANGNSNKCS-UHFFFAOYSA-N 296.355 3.478 0 50 CGAA COC(=O)c1ccc2c(c1)[n+](C)c(C)n2C1CCCCC1 281274 KVQDJKUXOLMTFV-UHFFFAOYSA-N 287.383 3.066 0 50 CGAA Cc1ccccc1C(=O)Nc1ccc(Br)cn1 305851 VLKHCWKBVBYCPJ-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA CC(=O)Oc1c(C)c(C)c(OC(C)=O)c2ccccc12 400155 VSRIGQPGMBVZBS-UHFFFAOYSA-N 272.300 3.307 0 50 CGAA O=C(NCc1ccncc1)Nc1cccc(Cl)c1 474104 RXWXLJWNSZERPI-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA CCC(CC)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 474275 GABHBENOSTZPQJ-UHFFFAOYSA-N 294.826 3.425 0 50 CGAA Cc1ccc(N2C[C@@H](c3nc4ccccc4[nH]3)CC2=O)cc1 527393 RBVKTEORPLKJBW-ZDUSSCGKSA-N 291.354 3.392 0 50 CGAA COc1ccc(C(=O)NCCOc2ccc(C)c(C)c2)cc1 2863248 BNCMZXATMPAXEE-UHFFFAOYSA-N 299.370 3.121 0 50 CGAA COc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1 2951710 KGPFQDHLTUOKSZ-UHFFFAOYSA-N 298.386 3.144 0 50 CGAA Cc1ccc2nc(-c3cc(N)cc(C)c3O)oc2c1 4412667 GXVKFQPECNZSJQ-UHFFFAOYSA-N 254.289 3.399 0 50 CGAA CC[C@H](Oc1ccccc1C)C(=O)Nc1nccs1 4843347 KONHXYVHRJCIDY-NSHDSACASA-N 276.361 3.248 0 50 CGAA CC[C@H](CO)NCc1ccc(-c2ccc(Cl)cc2)o1 4942879 RUYYDWPPSUJXDV-CYBMUJFWSA-N 279.767 3.461 0 50 CGAA CCOc1ccccc1CNCCc1ccc(OC)cc1 6703809 PHHNGOZHKZHXLD-UHFFFAOYSA-N 285.387 3.426 0 50 CGAA CCc1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1 6726815 IKROENOXXUZAIH-JTQLQIEISA-N 272.348 3.345 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N[C@H](C)[C@H]1CCCO1 6742155 YMMYRRHBDQMLPB-ZWNOBZJWSA-N 282.771 3.337 0 50 CGAA CCOc1ccc(C(=O)N2CCC(C)CC2)cc1C 22250711 KVIHGHCAOTZYDH-UHFFFAOYSA-N 261.365 3.266 0 50 CGAA c1ccc(SCc2nc(-c3cccnc3)n[nH]2)cc1 65403249 KVZRJFDQFNIYPK-UHFFFAOYSA-N 268.345 3.159 0 50 CGAA Cc1nc(C)c(C)c(N2CCc3ccccc3CC2)n1 301629150 ASFQIWBUEVSQIT-UHFFFAOYSA-N 267.376 3.007 0 50 CGAA CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1cccs1 65488433 PGYSQUVQRDYJDZ-UHFFFAOYSA-N 263.410 3.401 0 50 CGAA FC(F)(F)Cc1ccccc1I 66312926 RYUZIONYZBGCLF-UHFFFAOYSA-N 286.034 3.396 0 50 CGAA COc1cccc([C@@H]2CCN2Cc2ccc(N(C)C)nc2)c1 215709840 LUSQRAKJRWODOP-KRWDZBQOSA-N 297.402 3.103 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1C(C)(C)C 71250559 KJWXTWKQZZNLKL-NSHDSACASA-N 255.358 3.001 0 50 CGAA CC1(C)CC(=O)c2cc(Br)ccc2O1 34360942 KMLKUNVLSWKFLA-UHFFFAOYSA-N 255.111 3.193 0 50 CGAA O=C(NCC1(C(F)(F)F)CCC1)c1ccncc1Cl 356486174 RYSGTIXLJAQAOL-UHFFFAOYSA-N 292.688 3.197 0 50 CGAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)CC1CCCCC1 257365868 XKEAKWFAOUVJFU-JKSUJKDBSA-N 278.440 3.042 0 50 CGAA CC(C)c1scnc1C(=O)Nc1ccc(CCO)cc1 291311042 ONEGNWMUQQOIRY-UHFFFAOYSA-N 290.388 3.054 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@@H]2c2nccs2)s1 221443656 VKCGTEQNXXCELD-SNVBAGLBSA-N 278.402 3.490 0 50 CGAA Cc1oc(-c2cccs2)nc1Cn1c(C)c(C)oc1=O 95352478 KXZRYWYNQHQXHM-UHFFFAOYSA-N 290.344 3.131 0 50 CGAA CCn1nc(C(C)C)cc1C(=O)N1C[C@H]2CC=CC[C@H]2C1 91595998 NVBORNOKIDTWQP-OKILXGFUSA-N 287.407 3.065 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@@H](C)N1CCC[C@@H](C)C1 246798861 QRMMJKSUUMHDIZ-IUODEOHRSA-N 274.408 3.362 0 50 CGAA C[C@]12[C@H]3[C@H]4[C@H]5[C@H]6[C@H]7[C@@H]([C@@H]8[C@H]9[C@@H]7[C@H]7[C@H]6[C@H]4[C@@H]4[C@@H]3[C@@H]([C@@H]81)[C@@H]9[C@]47C)[C@H]52 257359018 XYHGKWSRAPAZMV-UQBAAALMSA-N 288.434 3.240 0 50 CGAA Clc1ccccc1C1(N[C@@H]2CCSC2)CC1 534651043 PSAWFPZTQGJSOA-SNVBAGLBSA-N 253.798 3.424 0 50 CGAA C[C@H](NC(=O)Cc1cccnc1)c1ccc2c(c1)CCCC2 264738047 QYBTZBJNMSSZQH-AWEZNQCLSA-N 294.398 3.380 0 50 CGAA CC1(C)C[C@@]1(C(=O)NCc1cscn1)c1cccs1 534647305 IHPRJIFLQYPVMQ-AWEZNQCLSA-N 292.429 3.189 0 50 CGAA CC[C@H](C)CC(=O)Oc1cccc(N=S(C)(C)=O)c1 585135772 AWYJBMHJWGPEMR-NSHDSACASA-N 283.393 3.387 0 50 CGAA COCCNCCCCSc1ccc(Cl)cc1 3003556 ZNGHYOJDCQAVFL-UHFFFAOYSA-N 273.829 3.448 0 50 CGAA CC(C)(C)CC(=O)N1C[C@@H](CC(=O)O)c2ccccc21 133366810 AQFQUKVNRUGTIE-LLVKDONJSA-N 275.348 3.028 0 50 CGAA Cc1c(Cl)cc(NCc2nnnn2C2CC2)cc1Cl 267821465 XLMXHGBRGRNDEW-UHFFFAOYSA-N 298.177 3.235 0 50 CGAA CN(CC(=O)Nc1ccc(OC(F)F)cc1)C1CCCC1 170619327 VQIUEDZQJZSQRT-UHFFFAOYSA-N 298.333 3.101 0 50 CGAA CN(Cc1coc(-c2ccc(C(=O)O)cc2)n1)C1CCC1 565897864 KMZKPCDXMULUAW-UHFFFAOYSA-N 286.331 3.024 0 50 CGAA CC(=O)Nc1ccccc1CNc1ccnc(C2(C)CC2)n1 1615571415 ISINPQZVVDMNRF-UHFFFAOYSA-N 296.374 3.099 0 50 CGAA Cn1ccnc1[C@@H](O)c1cccc(OCc2ccccc2)c1 286327 QEPBYZNCTRQQTJ-KRWDZBQOSA-N 294.354 3.081 0 50 CGAA COc1ccc(OCCN[C@@H]2CCC[C@H](C)[C@@H]2C)cc1 2845177 MPRONTYUTNVFNX-GRDNDAEWSA-N 277.408 3.488 0 50 CGAA CCCc1cnc(C)nc1N[C@H](C)c1cccnc1 1529144021 CRWODVYKGSNPAU-LLVKDONJSA-N 256.353 3.306 0 50 CGAA Cc1cc2cccc(C(=O)NC[C@@H]3CC3(F)F)c2o1 1857699731 WVHIGRPJBLPIQY-JTQLQIEISA-N 265.259 3.126 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2NCc1cccnc1 1857711707 CYOYOXYFSFLFNB-LBPRGKRZSA-N 259.378 3.014 0 50 CGAA CCOC(=O)N1CCC(NCc2ccccc2Cl)CC1 757654 APKJMUKORKEQSB-UHFFFAOYSA-N 296.798 3.051 0 50 CGAA COc1ccc(C(F)(F)F)cc1-c1ccnnc1 115244885 PIZNKROEWDOWAO-UHFFFAOYSA-N 254.211 3.171 0 50 CGAA CCCC(=O)NCc1nc2cc(Br)ccc2o1 341308359 KLNBELOQBWGVHF-UHFFFAOYSA-N 297.152 3.007 0 50 CGAA CC[C@H]1SCCn2c(CCNc3ccccc3)nnc21 1775984571 ZISVRAIGUZOAGI-CYBMUJFWSA-N 288.420 3.131 0 50 CGAA COC(=O)CC[C@@H]1CC(=O)c2c(OC)ccc(Cl)c2C1 5639864 DPCVBZKLGCBATN-VIFPVBQESA-N 296.750 3.047 0 50 CGAA CCCCNC(=O)c1cccc(NC(=O)c2ccco2)c1 12138354 VGCVMJPOKXOFQT-UHFFFAOYSA-N 286.331 3.062 0 50 CGAA Cc1ccc(-c2nc3sccn3c2C=O)c(C)c1 12404839 QFUQKPDMZOVGIZ-UHFFFAOYSA-N 256.330 3.492 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]2CCC[C@@H]21 16310356 VFSCAXGPMNIWEZ-JZXOWHBKSA-N 287.403 3.339 0 50 CGAA O=C(C1CCCC1)N1CCc2onc(-c3ccccc3)c2C1 19742000 JBEYQVSULYOWHI-UHFFFAOYSA-N 296.370 3.417 0 50 CGAA Cn1cc(CN2CCCC[C@@H]2CCc2cccs2)cn1 19842222 JCOYDMXAJOSYHJ-OAHLLOKOSA-N 289.448 3.469 0 50 CGAA CCCCNC(=O)/C=C/c1ccc(OCCC)cc1 1778344 LUCKUNZIYLXHLW-DHZHZOJOSA-N 261.365 3.405 0 50 CGAA Cc1c(C(=O)N[C@H](C)c2csc3ccccc23)cnn1C 729958166 DGVUECZIUDHCFZ-SNVBAGLBSA-N 299.399 3.434 0 50 CGAA Cc1nc(CN2CCC[C@@H]2[C@@H]2CCCC[C@]2(C)O)oc1C 346704642 YXAGOCDKUCDHFJ-UXLLHSPISA-N 292.423 3.197 0 50 CGAA Cc1cccc(O[C@@H](C)c2nnc3n2CCCC3)c1C 863967273 PDFPTIGGLRJSCR-ZDUSSCGKSA-N 271.364 3.371 0 50 CGAA C=CC(=O)N(C)[C@@H](c1ccc(Cl)cc1)C1CCOCC1 888098607 LWMQUYMYEAYAOA-INIZCTEOSA-N 293.794 3.452 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(F)cc1 250264215 WFSMPNNJDKSOHS-CFVMTHIKSA-N 277.339 3.043 0 50 CGAA CSC[C@@H](C)N[C@H](C)COc1c(C)cccc1C 20869152 SCBFLUCRSJJJBR-ZIAGYGMSSA-N 267.438 3.412 0 50 CGAA C[C@H]1C[C@H](NCCC(C)(C)C(=O)O)CC(C)(C)C1 263087005 STNUBUDAFWNOGM-RYUDHWBXSA-N 255.402 3.292 0 50 CGAA FC(F)(F)c1ccnc(N[C@H]2CCCOCC2)c1 271850334 HMGUTAKEWCGHII-JTQLQIEISA-N 260.259 3.081 0 50 CGAA C[C@H](COc1ccccc1)NC(=O)Nc1ccccc1 48050393 CSFSFXFSGFKIMJ-CYBMUJFWSA-N 270.332 3.276 0 50 CGAA NCC[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 65371377 JWSHXTWBXWHCKH-LBPRGKRZSA-N 286.341 3.266 0 50 CGAA c1ccc2c(c1)oc1c(N3CCCCC3)ncnc12 4476205 VAFWXZDRFRBSAU-UHFFFAOYSA-N 253.305 3.366 0 50 CGAA CC(C)c1ccccc1OCCNC(=O)c1cccnc1 4717778 SZUPQIPMISIITA-UHFFFAOYSA-N 284.359 3.014 0 50 CGAA COc1ccc([C@]23CCC(=O)N2Cc2ccccc2N3)cc1 9937112 WTFABAAEYIMFOO-SFHVURJKSA-N 294.354 3.096 0 50 CGAA CC(C)(C)c1nc(O)c2oc(-c3ccccc3)nc2n1 1857801011 ZLGXMZXFWGLFHY-UHFFFAOYSA-N 269.304 3.288 0 50 CGAA Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccccc1 8995996 IWLRJFQHIOQVEP-UHFFFAOYSA-N 266.300 3.463 0 50 CGAA CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1 64708 JXFLBGVQIPHSBV-UHFFFAOYSA-N 256.261 3.395 0 50 CGAA CC(=O)N1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31 131417 TVYGDDMZPBKRPM-INIZCTEOSA-N 268.360 3.189 0 50 CGAA biogenic COC[C@H](C)NC(=O)c1sc2ccccc2c1Cl 463911 XNSDDWFMWWHDAG-QMMMGPOBSA-N 283.780 3.319 0 50 CGAA COc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 2774326 OWBYXSUFHCSMAW-DLBZAZTESA-N 281.355 3.115 0 50 CGAA CCCC[C@H](CC)CNC(=O)C(=O)Nc1cccc(F)c1 2994038 YYJRXPYDJNYABG-LBPRGKRZSA-N 294.370 3.097 0 50 CGAA Cc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 4808993 LNLGUHROXLTKGX-UHFFFAOYSA-N 276.405 3.183 0 50 CGAA OCc1ccc(OCCOc2cccc3cccnc23)cc1 4843125 NCXDWAWZQVTCFA-UHFFFAOYSA-N 295.338 3.185 0 50 CGAA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(c1ccccc1)N2 6703764 YQCKWJOKZYXMJV-MLGOLLRUSA-N 273.380 3.263 0 50 CGAA O=C(Cc1ccc2ccccc2c1)Nc1nccs1 6703825 FSJXLFSQVPLVBZ-UHFFFAOYSA-N 268.341 3.478 0 50 CGAA Cc1ccc(NC(=O)CN2CCC(C)CC2)cc1Cl 7446992 LYTLQHYBWVAUAW-UHFFFAOYSA-N 280.799 3.319 0 50 CGAA O=C(O)c1cc(-c2ccccc2)nn1Cc1ccccc1 8830871 BKKZEKMUTJMNQZ-UHFFFAOYSA-N 278.311 3.297 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 225151344 HWHMKMFHPKXIHR-SLEUVZQESA-N 272.348 3.020 0 50 CGAA CNC(=O)c1ccc(-c2cccc3ccccc23)o1 67679142 DJPMLIQHTTWGBY-UHFFFAOYSA-N 251.285 3.459 0 50 CGAA c1cc(-c2cnc3ccccc3c2)cc(-n2cnnc2)c1 65460027 MBBVGWGKPQDWTH-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA CCSc1nc2nccc(-c3ccc(C)cc3)n2n1 65365637 GDQSQYUZAMEFRL-UHFFFAOYSA-N 270.361 3.212 0 50 CGAA CCc1cccc(CC)c1NC(=O)c1coc(C)n1 22538413 KCOIQRNPRNAVJU-UHFFFAOYSA-N 258.321 3.360 0 50 CGAA Cc1ccc2nc(CCCN[C@H]3CCSC3)[nH]c2c1C 67691425 ZVCOUSKGODAPDC-ZDUSSCGKSA-N 289.448 3.207 0 50 CGAA CN(C/C=C/c1ccco1)Cc1nc2ccc(F)cc2[nH]1 67790662 YAILPYPRZYGPBT-DUXPYHPUSA-N 285.322 3.440 0 50 CGAA CN1CCC(CNC(=O)C[C@H]2CCCCC2(C)C)CC1 121372843 JWTNHZIZJNJZMK-OAHLLOKOSA-N 280.456 3.051 0 50 CGAA O=C(O)COc1ccc(Br)c2ccccc12 54741 HAGPEOVHVBDKNG-UHFFFAOYSA-N 281.105 3.066 0 50 CGAA O=C1C[C@H](c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1 1387371 PGQLWUARJSRWOT-LLVKDONJSA-N 290.702 3.192 0 50 CGAA COc1ccc(NC(=O)c2ccc3ncccc3c2)c(C)n1 127594576 RCBZYWMAENSQMS-UHFFFAOYSA-N 293.326 3.199 0 50 CGAA c1ccc(CCN2CCC(Oc3cccnc3)CC2)cc1 216267143 ZSYHLWXMPYUHRE-UHFFFAOYSA-N 282.387 3.168 0 50 CGAA Nc1ccncc1-c1ccc2[nH]c3c(c2c1)CCCC3=O 32519466 YURWAIYKYLDMFJ-UHFFFAOYSA-N 277.327 3.331 0 50 CGAA CS[C@H](C)CCN(C)CCCc1c(C)n[nH]c1C 215475379 JNAVFVQDJZPAMM-LLVKDONJSA-N 269.458 3.033 0 50 CGAA COC1CCN(C(=O)N2CCCC23CCCCC3)CC1 336289690 YZDORQPWAFNYNE-UHFFFAOYSA-N 280.412 3.016 0 50 CGAA Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1 133242162 SVZNZIMJKDPQAB-UHFFFAOYSA-N 288.372 3.493 0 50 CGAA C[C@@H](CNC(=O)Nc1cccc(Cl)c1)CN1CCCC1 47324100 XYACPQNMJSZUIE-LBPRGKRZSA-N 295.814 3.193 0 50 CGAA C[C@H](O)c1cccc(Nc2ccc(CC(=O)N(C)C)cc2)c1 1210508418 KFJSMAVALSETME-ZDUSSCGKSA-N 298.386 3.114 0 50 CGAA CCc1ccnc(C(=O)Nc2cc(C3CCCC3)[nH]n2)c1 181392973 ZRWGEPONVWMNBO-UHFFFAOYSA-N 284.363 3.277 0 50 CGAA O=c1[nH]c2ccccc2cc1CN1CCc2c(F)cccc21 184026278 MIWDITBYQPDQBP-UHFFFAOYSA-N 294.329 3.230 0 50 CGAA Fc1cc(OC(F)F)cc(Br)c1F 263625107 WUXOZWYIRBDSIP-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA Cc1ccc(N(C)Cc2cc(-c3cnn(C)c3)no2)c(C)c1 184985602 HYMWJDFSCAEVPJ-UHFFFAOYSA-N 296.374 3.328 0 50 CGAA c1ccc(OC2CN([C@@H]3CCN(c4ccccc4)C3)C2)cc1 584902749 VXUQPBNKKAKNRO-QGZVFWFLSA-N 294.398 3.029 0 50 CGAA Cc1nccn1C[C@H]1CCCN(c2nc3ccccc3o2)C1 670473035 YYTGERMMGSXOLT-CQSZACIVSA-N 296.374 3.249 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12 169965580 ALFFXVPJBPWBHY-UHFFFAOYSA-N 268.291 3.488 0 50 CGAA N=C(NCCc1cc(F)ccc1F)Nc1ccccc1 170649344 SIJCZHKSWCWODU-UHFFFAOYSA-N 275.302 3.144 0 50 CGAA C[C@@]1(C(=O)N2CCC(c3cnco3)CC2)C[C@H]2CC[C@H]1C2 1615551519 XLRKWAHQDLCADC-RVSPLBMKSA-N 288.391 3.207 0 50 CGAA Cc1ccnn1CCN(C)[C@@H]1CCCc2ccccc21 1506398037 SGIRSUFTJKNEOL-QGZVFWFLSA-N 269.392 3.201 0 50 CGAA Fc1ccc(CN2CCN(c3cccs3)CC2)cc1F 121213200 XDTDMZAGULYLSK-UHFFFAOYSA-N 294.370 3.349 0 50 CGAA CNC(=O)c1ccc(-c2cc(Cl)c(O)cc2C)cc1 1772810486 IPSJAVHCWMHNKE-UHFFFAOYSA-N 275.735 3.381 0 50 CGAA CCC1=N[C@@H](c2ccc(OC)c(OC)c2)N(O)C1(C)C 19607541 UIKHAKOFHJRPMR-CQSZACIVSA-N 278.352 3.037 0 50 CGAA CC[C@H]1C[C@H](n2ccnc2-c2ccc3c(c2)CCO3)CCN1 1857675720 DAFVVLGWCPZWPM-JKSUJKDBSA-N 297.402 3.188 0 50 CGAA Cc1nc(C)c(C(=O)NCc2ccc3cc[nH]c3c2)s1 1857692044 MBWBSNXYMNJUDD-UHFFFAOYSA-N 285.372 3.171 0 50 CGAA C[C@@H](/C=C/c1cccs1)NC1CCC2(CC1)OCCO2 952878083 YTBKRCFRSOFTAY-IHVVCDCBSA-N 293.432 3.425 0 50 CGAA c1cc2c(c(NCc3cnc(C4CC4)o3)c1)OCCC2 888094022 WTKDYJOPIFMYPN-UHFFFAOYSA-N 270.332 3.489 0 50 CGAA C[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@@H](C)O1 23114750 XCDRWLJRLCARGF-GHMZBOCLSA-N 273.298 3.315 0 50 CGAA CCc1nc(-c2ccc(-c3ccccc3)nc2OC)no1 498610 QXJXHSITGGCCHQ-UHFFFAOYSA-N 281.315 3.370 0 50 CGAA FCc1ccc(I)c(Cl)c1 1857779916 FXOFHBGUCKCIDV-UHFFFAOYSA-N 270.472 3.414 0 50 CGAA Cc1nc2ccc([C@H](C)NCCc3ccoc3)cc2n1C 2325794572 IFEDEHDXACFBGD-LBPRGKRZSA-N 283.375 3.368 0 50 CGAA Cn1cc(-c2cccc(Cc3ccccc3)c2)c(N)cc1=O 2325821422 NGISLPSRIOVSON-UHFFFAOYSA-N 290.366 3.225 0 50 CGAA O=S(=O)(NC1CCCCC1)c1ccc(F)c(Cl)c1 74569 LDFMPYYENCBDRC-UHFFFAOYSA-N 291.775 3.090 0 50 CGAA Cc1cc(NC(=O)CN2CCCCCC2)c2ccccc2n1 104340 UOGPAYAIJXEEMG-UHFFFAOYSA-N 297.402 3.358 0 50 CGAA c1ccc(C2OC[C@H]3OC(c4ccccc4)O[C@@H]3CO2)cc1 225079 NZNJTQFQVFJPKJ-MRLCAUJQSA-N 298.338 3.215 0 50 CGAA CCCN1CCC(NCc2cccc(Cl)c2)CC1 280062 QENLOIJODZQRJF-UHFFFAOYSA-N 266.816 3.304 0 50 CGAA Cc1ccccc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 451189 CLDIJTLEDDKBEI-ZDUSSCGKSA-N 297.354 3.257 0 50 CGAA CCN(CC)CCOC(=O)Nc1ccccc1Cl 1671724 PKVILUPAKVSWTN-UHFFFAOYSA-N 270.760 3.230 0 50 CGAA Cc1ccc(OCCOCCN2CCCCC2)c(C)c1 2895562 BZLSRWKFFZZVLO-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2cc(C)oc2C)c1 6742066 MKPRBEGKWIFBDQ-LLVKDONJSA-N 273.332 3.396 0 50 CGAA CO[C@](C)(C1CC1)[C@@H](C)NC(=O)C1=CC[C@@H](C)CC1 412610980 ZKDRAKGRLYVMRK-HSMVNMDESA-N 265.397 3.053 0 50 CGAA c1ccc2c(Cc3nc(C[C@H]4CCCCO4)no3)c[nH]c2c1 225555283 VLUCXAHSXLRFEX-CYBMUJFWSA-N 297.358 3.253 0 50 CGAA COc1ccc(CNC[C@H](O)c2ccccc2)cc1Cl 20928040 RGEKSGSRGHLZBH-HNNXBMFYSA-N 291.778 3.172 0 50 CGAA COc1cccc2ccc(-c3ccccc3CO)nc12 67789186 UYTWYLOOXBKEOS-UHFFFAOYSA-N 265.312 3.403 0 50 CGAA CC(C)c1nccn1-c1ccc(Cn2ccnc2)cc1 65408086 ZBCPWTVHIHAYDX-UHFFFAOYSA-N 266.348 3.241 0 50 CGAA CC[C@@H](C)c1ccc(OCCN2CCN(CC)CC2)cc1 20390503 DLXYBNFBIUNOOD-MRXNPFEDSA-N 290.451 3.216 0 50 CGAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCOCC1 20450557 HRDWCKGCUFYHFX-UHFFFAOYSA-N 292.766 3.136 0 50 CGAA OCCOc1ccc(CNCc2sccc2Cl)cc1 252486218 HJNMHKFTOQQNAF-UHFFFAOYSA-N 297.807 3.062 0 50 CGAA c1ccc([C@H]2CCCN2C2CSCCSC2)nc1 65493522 ZGIHQIXGTZRUGR-CQSZACIVSA-N 280.462 3.067 0 50 CGAA Clc1ccc(OCc2nc3ccncc3[nH]2)cc1 1507638 FLKJTCJVISQZSS-UHFFFAOYSA-N 259.696 3.190 0 50 CGAA C[C@H](N[C@H](C)Cc1ccccc1)[C@@H](O)c1ccc(O)cc1 216007189 WMXAWRKOHYXEQB-QWQRMKEZSA-N 285.387 3.035 0 50 CGAA CC[C@H]1c2cccn2CCN1C(=O)c1cccc(COC)c1 151279382 MLILCLPAZIOIOV-INIZCTEOSA-N 298.386 3.242 0 50 CGAA CS[C@@H]1CCC[C@@H](NCc2cc(C(F)(F)F)n[nH]2)C1 440830785 YDXSIHQHKNISMY-PSASIEDQSA-N 293.358 3.192 0 50 CGAA CCOc1cc(-c2nc(C3(N)CCCC3)no2)ccc1C 261852524 SXNGNFIGDZNPCT-UHFFFAOYSA-N 287.363 3.172 0 50 CGAA CC[C@@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1 245467556 KASSYUMWZXPILD-GDBMZVCRSA-N 275.392 3.367 0 50 CGAA CCOC(=O)CCCCN1Cc2ccccc2O[C@@H](C)C1 292472457 RKSDZFVUWYVLCX-AWEZNQCLSA-N 291.391 3.003 0 50 CGAA CC(=O)N(CCCN(C)C)C[C@@H]1[C@H](C)C=C(C)C[C@H]1C 239439122 ZLYRCIIIWXAQLB-BFYDXBDKSA-N 280.456 3.025 0 50 CGAA biogenic CS[C@@H](C)c1nc(C)nn1-c1ccccc1F 96152193 KMKLWQSJESGRCT-QMMMGPOBSA-N 251.330 3.139 0 50 CGAA CCCc1nnc(N2CCC[C@H](C(=O)c3ccccc3)C2)o1 95375131 MNOJPCOIJUHOMJ-AWEZNQCLSA-N 299.374 3.121 0 50 CGAA Fc1cc(Cl)cc(I)c1 96024740 USSLYZDBINGZII-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA CCCc1nc(-c2nc(C)nn2-c2cccc(C)n2)cs1 97492579 DGLPLODGUJSSPK-UHFFFAOYSA-N 299.403 3.355 0 50 CGAA O=C1[C@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]4[C@H]2C(=O)[C@H]2[C@@H]1[C@@H]3C1(CCCC1)[C@@H]24 257355516 AZRXJRXNWFADNV-ACFHWQEESA-N 296.410 3.099 0 50 CGAA CC(=O)c1ccc(-c2cccc(C(=O)NCC(C)C)c2)nc1 534584129 IJGXMNKFNOFDIW-UHFFFAOYSA-N 296.370 3.337 0 50 CGAA Fc1cccc(OCc2nc([C@H]3CC34CCC4)n[nH]2)c1 826620471 RYTBBJLLTYOMLS-GFCCVEGCSA-N 273.311 3.180 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@@H]1CCc2ccccc2O1 1349331324 CVMHGQYTUDNVBZ-HNNXBMFYSA-N 271.291 3.158 0 50 CGAA CCc1nc2ccccc2n1Cc1noc(C(C)(C)F)n1 277814094 HETJNUZYHCFPPO-UHFFFAOYSA-N 288.326 3.235 0 50 CGAA CNCc1ccccc1NC(=O)[C@@H](C)c1cccs1 170048083 CYZMMILUDAKLOC-NSHDSACASA-N 274.389 3.210 0 50 CGAA Cc1ccc(NC(=O)C(F)(F)C2(O)CCCC2)cc1C 170617866 AILPFPUWHYINCW-UHFFFAOYSA-N 283.318 3.182 0 50 CGAA O=C(c1cccc2cccc(O)c12)N1CC2(C1)CC2(F)F 633585503 TUAZIBBDQHFFOD-UHFFFAOYSA-N 289.281 3.027 0 50 CGAA Cc1ccc(CN[C@H]2CCN(c3ccccc3)C2)nc1C 657000035 HUXRFWNSYSSPRB-KRWDZBQOSA-N 281.403 3.067 0 50 CGAA C[C@@H]1COCC[C@@H]1NC(=O)N1CCC(C)(C)CC(C)(C)C1 664758509 OPSUDZZTCULOBK-KGLIPLIRSA-N 296.455 3.269 0 50 CGAA COc1cc(NC(=O)c2ccco2)c(OC)cc1Cl 239178 AGQKZPZOOVEQSA-UHFFFAOYSA-N 281.695 3.203 0 50 CGAA CCCC[C@@H]1C=CCN1Cc1cccc2nonc12 1506417525 MVESITUMMXGLSV-CYBMUJFWSA-N 257.337 3.153 0 50 CGAA CC[C@H](C(=O)Nc1ccnn1C1CCCC1)n1cccc1 1529119854 NAASDDRYBKRLSZ-CQSZACIVSA-N 286.379 3.390 0 50 CGAA Cc1nccc(NCc2csc(Cc3ccccc3)n2)n1 1529151469 CIVBXMIBWPZXAJ-UHFFFAOYSA-N 296.399 3.444 0 50 CGAA CCc1c(C)noc1NC(=O)COc1cccc(C)c1C 1529115054 XSSSMRVPEZTARN-UHFFFAOYSA-N 288.347 3.180 0 50 CGAA O=C(O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 2522125 FIZDWSPZPPDMBZ-UHFFFAOYSA-N 290.628 3.243 0 50 CGAA in-vitro CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC(=O)O 5303016 ASWLRRLLSBVSOH-CZPYZCIJSA-N 268.397 3.455 0 50 CGAA biogenic O=C(Nc1ccc(Cl)cc1)c1cc(-c2ccc[nH]2)n[nH]1 169773392 IVGYJVJODOLEDG-UHFFFAOYSA-N 286.722 3.311 0 50 CGAA Cc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2cccc(C)c2C)n1 1857712165 FMZBTPGQUHSWFU-OFQRWUPVSA-N 283.375 3.227 0 50 CGAA CCOc1ccc([C@H]2CCCN2Cc2cncnc2)cc1 120866533 HHFXLQVBHLLABH-QGZVFWFLSA-N 283.375 3.212 0 50 CGAA Nc1nnc(SCc2ccc(Cl)cc2)s1 17173783 SPABJFQNGHSGMG-UHFFFAOYSA-N 257.771 3.066 0 50 CGAA in-vitro C[C@@H](C(=O)N1CCC[C@@H](Nc2ccccc2)C1)C1CC1 164206551 ONOFNWDWXUNKII-CZUORRHYSA-N 272.392 3.136 0 50 CGAA Cc1ccc(O)c(NC(=O)C[C@@H]2CCc3ccccc3C2)n1 1139457847 ZFZWLEKWNLEJPP-CYBMUJFWSA-N 296.370 3.229 0 50 CGAA Fc1ccc2ccccc2c1OC[C@@H]1C[N@@]1CC1CC1 1875379022 MEEQBFLUDGABJX-IFXJQAMLSA-N 271.335 3.452 0 50 CGAA C=CC(=O)N(Cc1c(F)cccc1F)C1CC(F)(F)C1 1875382390 ZKZYOANFVXZEPP-UHFFFAOYSA-N 287.256 3.277 0 50 CGAA CNc1cc(C)nc2c(-c3ccc(Cl)cc3)cnn12 12421746 IIWWDGZFUIVXQL-UHFFFAOYSA-N 272.739 3.400 0 50 CGAA O=C(Nc1cccc2nccnc12)NC1C[C@@H]2CCC[C@H]2C1 2325864909 FEQFTWSXDXZZQE-RYUDHWBXSA-N 296.374 3.330 0 50 CGAA CC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1 144474 OPYCDZPXSVYQJG-UHFFFAOYSA-N 281.311 3.274 0 50 CGAA COc1cc(OC)cc(-c2nc3ccc(C)cc3c(=O)o2)c1 261815 LKUKAVJRPOSYOS-UHFFFAOYSA-N 297.310 3.181 0 50 CGAA CCC[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 288087 FNNCKHVVXXHKKR-MRVPVSSYSA-N 296.219 3.460 0 50 CGAA CCOC(=O)Cc1ccc(OCc2ccccc2)cc1 396614 MMKJGLKGTNSPFJ-UHFFFAOYSA-N 270.328 3.371 0 50 CGAA O=C1CCCC[C@H]1[C@@H](O)c1ccc(Br)cc1 450545 GZGMNLNQWODJCF-YPMHNXCESA-N 283.165 3.242 0 50 CGAA O=C(Cc1ccccc1)NC1C2CC3CC(C2)CC1C3 451656 PRMHPMBBGXJHKJ-UHFFFAOYSA-N 269.388 3.170 0 50 CGAA O=C(Nc1ccc(C(F)(F)F)cc1)c1ccncc1 1053912 JFCDNQVJUVAQQQ-UHFFFAOYSA-N 266.222 3.353 0 50 CGAA COC(=O)c1ccoc1/C=C/c1ccc(OC)c(OC)c1 2532363 OTSTVPNKUUISED-GQCTYLIASA-N 288.299 3.254 0 50 CGAA OCCc1ccc(Nc2c[nH]nc2-c2ccccc2)cc1 2356168345 ZQYVPPMUIZGGAB-UHFFFAOYSA-N 279.343 3.355 0 50 CGAA CCOc1ccc(Cl)cc1CNC[C@@H]1CCCO1 4488529 BBPXUZVSPYKSTK-ZDUSSCGKSA-N 269.772 3.007 0 50 CGAA OC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 4977763 KFAXTFDCCLNUNM-UHFFFAOYSA-N 283.371 3.436 0 50 CGAA C[C@H](NCc1ccc2c(c1)OCCO2)c1ccccc1 6742745 VNKQZICVIXMGNS-ZDUSSCGKSA-N 269.344 3.309 0 50 CGAA CCSc1ncc(CN2C[C@@H]3CCC[C@H](C3)C2)cn1 102658414 OKDMIOSXOQLOPD-CHWSQXEVSA-N 277.437 3.211 0 50 CGAA Cc1coc(-c2cc(NC(=O)c3cnccn3)ccc2C)n1 120742529 UQISMSVYSLRNQJ-UHFFFAOYSA-N 294.314 3.001 0 50 CGAA COC(=O)c1ccc(OCc2cnc(Cl)s2)cc1 170271 RBNQJFJYJBMIMK-UHFFFAOYSA-N 283.736 3.162 0 50 CGAA CN(Cc1cccc2cc[nH]c12)C[C@H]1CCc2nccn2C1 328656282 ZFTJHMGVXVRFGK-CQSZACIVSA-N 294.402 3.059 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2coc(C(C)C)n2)no1 215914104 ZYTLUQBXJZFMTO-CQSZACIVSA-N 275.352 3.432 0 50 CGAA CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1sccc1C 253598339 IOPGFDMOEJNSMP-UONOGXRCSA-N 292.448 3.145 0 50 CGAA Cc1ccccc1Cc1nnc(CN[C@@H](C)C(C)(C)C)o1 128835283 VNIGVTCBIVJJBI-ZDUSSCGKSA-N 287.407 3.493 0 50 CGAA Cc1n[nH]cc1CN[C@H]1CCCC[C@H]1CC(F)(F)F 449430611 CBGACNANNXZODE-JQWIXIFHSA-N 275.318 3.319 0 50 CGAA CC1(C)CCC(C(=O)N2CCC3(CCNCC3)CC2)CC1 241644444 PQUMBGKWJDRNOT-UHFFFAOYSA-N 292.467 3.195 0 50 CGAA Cc1cc(C)n([C@@H]2CCN(Cc3coc(C(C)C)n3)C2)n1 216371433 UNQQJYBZULBSAH-OAHLLOKOSA-N 288.395 3.058 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)CC)cc1OCC 49940318 DFGKIIQMLJZXJC-LLVKDONJSA-N 265.353 3.071 0 50 CGAA COCc1[nH]nc(C)c1-c1cccc([C@H](C)OC)c1 96165910 HNMDFSFFEAECMJ-NSHDSACASA-N 260.337 3.239 0 50 CGAA Cc1cc(C(F)(F)F)cc(=O)n1CCCc1cccnc1 95364307 MTVCAXQLJYLCGS-UHFFFAOYSA-N 296.292 3.203 0 50 CGAA O=C1OC[C@H](c2ccccc2)N1CCCCCF 95500256 SBDQFUHYVQWTOZ-CYBMUJFWSA-N 251.301 3.320 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1C(=O)[C@H]1C[C@H]2CC[C@H]1O2 257365499 CYBMHYZFZQNRLX-XFRLJCTCSA-N 299.414 3.347 0 50 CGAA C[C@H](NCC[C@H]1CCO[C@H](C)C1)c1cn2ccccc2n1 559910193 WJRSGSYBZSRAQR-ILXRZTDVSA-N 287.407 3.190 0 50 CGAA COc1ccc(Cn2ncnc2-c2ncoc2C(C)C)cc1 824674667 YIMYEVGNTRNANE-UHFFFAOYSA-N 298.346 3.113 0 50 CGAA CCCCc1ncc(CN(C)Cc2ccnc(C)c2)[nH]1 670436548 WVXRNMFCRUSJIZ-UHFFFAOYSA-N 272.396 3.088 0 50 CGAA CC(C)(C)c1ccc(-c2cnc(O)cc2C(=O)O)cc1 65348217 YQBLRHVZFWIFLH-UHFFFAOYSA-N 271.316 3.450 0 50 CGAA in-vitro C1=C[C@@H]2C[C@H]1C[C@@H]2c1n[nH]c(CCc2ccccc2)n1 1565511230 XTGIWOKXIDKANP-ZNMIVQPWSA-N 265.360 3.270 0 50 CGAA Cc1ccc2[nH]c(C(=O)N3CCCc4n[nH]cc43)cc2c1C 280071231 JQAQNXLYJFKRQN-UHFFFAOYSA-N 294.358 3.101 0 50 CGAA Cc1cc(C)cc(CNC(=O)NC[C@H]2CCC[C@@H](C)O2)c1 661720303 AEYNEBMGFQFJST-GDBMZVCRSA-N 290.407 3.060 0 50 CGAA O=C(Nc1ccc(F)cn1)N[C@@H]1CCC[C@H](C2CC2)C1 576102730 YRXRCDOIQBFCMP-WCQYABFASA-N 277.343 3.311 0 50 CGAA Cc1noc(C)c1NC(=O)[C@H]1CCc2cc(F)ccc21 667367267 HDMDURLVLXKYPP-ZDUSSCGKSA-N 274.295 3.099 0 50 CGAA CC(C)n1cc(NC(=O)c2cnc3c(F)cccc3c2)cn1 581739753 RJLYJDBLHXTGNK-UHFFFAOYSA-N 298.321 3.404 0 50 CGAA C[C@H](CO)SCc1cc(O)cc(C(F)(F)F)c1 585119138 SYSVPSIZGIQHNU-SSDOTTSWSA-N 266.284 3.025 0 50 CGAA O[C@@H](CNc1cccc(C(F)(F)F)n1)c1ccsc1 218903381 IEXBZAWZEHRWDS-VIFPVBQESA-N 288.294 3.307 0 50 CGAA O=C(O)C1CC2(C1)CC(C(=O)Nc1ccccc1Cl)C2 1875277834 INKZAXTXOSCOSI-UHFFFAOYSA-N 293.750 3.170 0 50 CGAA COC(=O)[C@@H](c1c(C)[nH]c2ccccc12)C(F)(F)F 5378279 POTFRHSHVKKOPG-LLVKDONJSA-N 271.238 3.295 0 50 CGAA CN1C[C@@H](n2ccnc2-c2cc3ccccc3s2)CC1=O 1857679657 PJKWHMRDFOEUIM-LBPRGKRZSA-N 297.383 3.168 0 50 CGAA Cc1ccc(C2CC2)c(C(=O)N[C@H]2CCCc3c[nH]nc32)c1 570446864 KZNQKAPPCYNTRI-INIZCTEOSA-N 295.386 3.403 0 50 CGAA Clc1cccc([C@@H](c2ccccc2)N2CCNCC2)c1 22114997 UGTBQURRNOQZSV-QGZVFWFLSA-N 286.806 3.335 0 50 CGAA in-vitro O[C@H](COCc1ccccc1)CSCc1ccccc1 23114776 ZSRBEEZDDNRUSB-QGZVFWFLSA-N 288.412 3.498 0 50 CGAA Cc1nccn1-c1cncc([C@@]23CCCC[C@@H]2C3)c1 1875304426 KAQDABQOOFNIOX-CZUORRHYSA-N 253.349 3.407 0 50 CGAA Cc1c(Cl)cccc1C(=O)N[C@H](CO)c1ccsc1 252509017 YBEVGOSUXBGNNX-CYBMUJFWSA-N 295.791 3.173 0 50 CGAA Cc1ccc(OC[C@H](O)CN[C@H](C)C(C)(C)C)c(C)c1 32581843 OCBSYVLVUYVYTD-HUUCEWRRSA-N 279.424 3.067 0 50 CGAA CSc1cc(C(=O)OCc2ccc(CO)cc2)c(C)o1 850231283 WCIBPUFKOBDAED-UHFFFAOYSA-N 292.356 3.159 0 50 CGAA CN1CCc2ccc(NC/C=C/c3ccccc3)cc2C1=O 151772705 WHAZOFPXRPEEIZ-VMPITWQZSA-N 292.382 3.440 0 50 CGAA CCOc1ccc(C(=O)Nc2ccccc2OC)cc1 29975 RPCHXRUXMJQESP-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA COc1ccc(C(=O)Nc2cccc(C)c2)cc1OC 241517 ZNCLJZRDKHESJK-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1 315413 RARMTJRRDWUOHD-UHFFFAOYSA-N 276.405 3.388 0 50 CGAA Cc1ccnc(NC(=O)COc2cc(C)ccc2C)c1 316635 UPRGKTUQLARXDW-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA Cc1cccc(C)c1NC(=O)OCCc1ccccn1 392575 QTFMXKJROWVKHG-UHFFFAOYSA-N 270.332 3.490 0 50 CGAA CCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1 453176 JHXUNUIAXSKPEP-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA CC(=O)N(Cc1cccs1)[C@H]1CCOC(C)(C)C1 477174 VYMKPZYUHDOLOX-LBPRGKRZSA-N 267.394 3.054 0 50 CGAA CC(C)(C)c1ccc(OC(=O)c2cnsn2)cc1 479752 NZUPSLLSRBOXTR-UHFFFAOYSA-N 262.334 3.055 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2)cc1 514420 YLEIIDIWMUWGIR-LBPRGKRZSA-N 271.316 3.101 0 50 CGAA CC(C)CCC[C@@H](C)N(C)C(=O)CN1CCCCC1 2168165 MOKJCTAYBPCUOP-OAHLLOKOSA-N 268.445 3.146 0 50 CGAA COC(=O)c1ccccc1NC(=O)Nc1ccccc1C 2933632 DRAWFZOBWLSJRV-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA Cn1c(N2CCC[C@@H]2c2cccnc2)nc2ccccc21 342701706 ASYQWXRDRYBKPD-OAHLLOKOSA-N 278.359 3.310 0 50 CGAA Cc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1 4487444 MOHYVNPFAUMLJR-UHFFFAOYSA-N 284.266 3.180 0 50 CGAA Clc1ccc(Cl)c(-c2nn3cnnc3s2)c1 4487554 KXDDTCDQTUQRRR-UHFFFAOYSA-N 271.132 3.160 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 4794891 GOLSKGZLRARSGY-OLZOCXBDSA-N 275.348 3.133 0 50 CGAA CC(C)NC(=O)c1ccccc1OCCOc1ccccc1 6746775 SMPYDHVUIBSWQH-UHFFFAOYSA-N 299.370 3.283 0 50 CGAA C[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)[C@H](c2ccccc2)CO1 246867032 UIFHZRRQZHQWCI-OIISXLGYSA-N 285.387 3.331 0 50 CGAA C[C@@H](CN/C=C1\C(=O)Nc2ccccc21)c1ccccc1 100091793 FTFRTQYXNWRHPK-WIOAZZGGSA-N 278.355 3.373 0 50 CGAA CCC(CC)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1 67846631 SKVVXGXXTKQCIU-UHFFFAOYSA-N 297.402 3.398 0 50 CGAA CCCC[C@@H](CCC)NC(=O)[C@H](N)c1c(F)cccc1F 423271559 XZVXREIDSKMOQO-IAQYHMDHSA-N 298.377 3.440 0 50 CGAA CC(C)[C@@H]1OCC[C@H]1CN[C@H](C)Cc1ccsc1 252511552 HXXASODUGXBTHQ-SNPRPXQTSA-N 267.438 3.330 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)nn1C 484274 LLNPNLJATLRJCK-UHFFFAOYSA-N 284.146 3.288 0 50 CGAA C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1 3830611 WZHCOOQXZCIUNC-VHDGCEQUSA-N 276.376 3.478 0 50 CGAA biogenic,world C[C@H]1CCCC[C@@H]1CNC(=O)c1noc2c1CCCC2 328675277 QRNLTBVBNPXWMV-NWDGAFQWSA-N 276.380 3.110 0 50 CGAA c1coc(CN(Cc2cccs2)Cc2cnns2)c1 253430629 RMCYVCNHNNDCRT-UHFFFAOYSA-N 291.401 3.395 0 50 CGAA Cc1nc[nH]c1-c1nccn1Cc1nc2ccccc2s1 71754295 QBNKSEHLZWFZQB-UHFFFAOYSA-N 295.371 3.240 0 50 CGAA c1ccc2c(c1)-c1ccccc1-n1c-2nnc1[C@H]1CCOC1 32513766 UOEXVSBSYYWULA-LBPRGKRZSA-N 289.338 3.419 0 50 CGAA CC[C@H]1CN(Cc2cccc(F)c2C)CCN1C(C)C 72169840 POACFCZITUWCPN-INIZCTEOSA-N 278.415 3.439 0 50 CGAA C[C@@]1(C(=O)N2CCC(c3ccccc3)CC2)CC1(F)F 335563640 UYJPYWUTJJDUNC-HNNXBMFYSA-N 279.330 3.438 0 50 CGAA C[C@]1(CO)Cc2ccccc2N1Cc1ccccc1 238856183 VFPUNKRCFITCMT-QGZVFWFLSA-N 253.345 3.000 0 50 CGAA CO[C@@H](C)c1ccc(-c2cc(N3CCCC3)nc(N)n2)cc1 97784958 JMYJMQHXJYOHOB-LBPRGKRZSA-N 298.390 3.033 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCCCSCc1ccccc1 97784934 RTAYCWOCBAEOAD-CQSZACIVSA-N 277.433 3.472 0 50 CGAA Cc1cc(-c2cccc(OCCn3ccnc3)c2)ccn1 96132999 BXTJALCQKGRQQX-UHFFFAOYSA-N 279.343 3.333 0 50 CGAA CSCCc1nc(C2CCC2)n(C(C)(C)C)n1 95371194 PEYREYFDHQRCNW-UHFFFAOYSA-N 253.415 3.206 0 50 CGAA CCN(C)C[C@@H](C)C(=O)NCc1ccc2sccc2c1 823072393 KQJGTZZRWFUSTN-GFCCVEGCSA-N 290.432 3.105 0 50 CGAA Cc1oncc1CNC(=O)Cc1c(Cl)cccc1Cl 1472095187 IDAOMRCKLGIDHG-UHFFFAOYSA-N 299.157 3.149 0 50 CGAA Cc1ccccc1C1(C(=O)OC[C@H]2CCCCO2)CC1 170620332 AZDJWXMYAILTFF-CQSZACIVSA-N 274.360 3.139 0 50 CGAA O=C(Nc1ccc(O)cc1)Nc1cnn(-c2ccccc2)c1 170600063 NOVFTFFLQGJVCP-UHFFFAOYSA-N 294.314 3.222 0 50 CGAA COC[C@@H]1CN(C/C(C)=C/c2ccccc2)CC(C)(C)O1 554866840 FOHOHORSRMUPCA-OBHPCNEJSA-N 289.419 3.216 0 50 CGAA c1ccc(-c2cncc3nc[nH]c23)c(OC[C@H]2CCOC2)c1 665142271 IEOGJOCZFHBMHE-LBPRGKRZSA-N 295.342 3.040 0 50 CGAA CC(=O)N(C)[C@H](c1ccncc1)c1ccc(Cl)cc1 674002650 PCPMLEKDLHTHBU-HNNXBMFYSA-N 274.751 3.303 0 50 CGAA CC(C)c1ocnc1CN1CCC(c2ncco2)CC1 585576701 CARQEMHYRIHVOM-UHFFFAOYSA-N 275.352 3.166 0 50 CGAA Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)o1 106427 OHCBLAMYIBJDPR-OCHBPSSRSA-N 255.317 3.479 0 50 CGAA CCc1ncnc(N(C)[C@@H](c2ccccn2)C2CC2)c1F 1529174458 UKVKLNVQWNOFRI-OAHLLOKOSA-N 286.354 3.161 0 50 CGAA CCOP(=O)(Cc1ccc(C(=O)OC)cc1)OCC 113053066 YTYPSGYDIRZUOQ-UHFFFAOYSA-N 286.264 3.239 0 50 CGAA C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1 12383306 YKTLUJNRAQTAMS-QPUJVOFHSA-N 288.174 3.291 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C 12984707 DEQQQMYCGDQDFT-UHFFFAOYSA-N 262.353 3.328 0 50 CGAA Cc1cc(O[C@H](C)C(=O)N2CCCC2)cc(C)c1Cl 14399987 WTUNFRBBYMUIIO-GFCCVEGCSA-N 281.783 3.347 0 50 CGAA O=C(Nc1ccon1)c1cc(Cl)cc(Cl)c1 16602343 SPUWITCKQRGTNG-UHFFFAOYSA-N 257.076 3.234 0 50 CGAA CC(C)c1noc(-c2ccc(N[C@H]3CCSC3)nc2)n1 19113286 KENYMVQDSKZNRH-NSHDSACASA-N 290.392 3.172 0 50 CGAA O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(F)cc1 4588856 XWNKEXBIWBJIPQ-ZROIWOOFSA-N 285.249 3.309 0 50 CGAA O=C(O)CCC(=O)c1ccc2c(c1)CCc1ccccc1-2 2140836 ZEGXAOIZLSNOEB-UHFFFAOYSA-N 280.323 3.500 0 50 CGAA in-vitro CC[C@@H]1CCCN(C(=O)C[C@H](C)c2c(C)n[nH]c2C)C1 154312132 JJGMPJCZLCEUGI-SMDDNHRTSA-N 277.412 3.169 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)c2nccc3occc23)on1 822164312 XHMGFSIDNIETKL-GFCCVEGCSA-N 297.314 3.102 0 50 CGAA CC1(C)CCN(Cc2nccc(N)n2)C[C@@H]1c1ccccc1 933510543 GGCUVWYCTMDTFY-OAHLLOKOSA-N 296.418 3.075 0 50 CGAA C=CC(=O)N[C@H](Cc1ccc(Cl)cc1)c1ccccn1 1120459333 IRFYQHOKMSAJRF-OAHLLOKOSA-N 286.762 3.321 0 50 CGAA CC(C)(C)OC(=O)Nc1cnc(OCC(F)(F)F)s1 1857783942 RUGSSCUIPXAGEY-UHFFFAOYSA-N 298.286 3.431 0 50 CGAA c1cc(OC[C@@H]2C[N@@]2CC2CC2)cc(-c2nccs2)c1 1875381600 APJMBIOGMBORGD-KBXCAEBGSA-N 286.400 3.283 0 50 CGAA CC(=O)N1Cc2ccccc2[C@@H](c2cccs2)C1 1875309575 CPUOOUDFXKGPOY-AWEZNQCLSA-N 257.358 3.242 0 50 CGAA COc1cccc(CNc2ccc3[nH]ncc3c2)c1 23282817 WKTQTKPHKZLOBS-UHFFFAOYSA-N 253.305 3.184 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N(C)c1ccccc1 30605 QBMWLPCXEORDIT-ZDUSSCGKSA-N 255.317 3.117 0 50 CGAA Cc1cccc(NC(=O)c2cncc(Br)c2)c1 121095 WIKIKQDYBGMCPW-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA C[C@H]1C[C@@H](C)CN(C2CCN(Cc3ccccn3)CC2)C1 317184 WLCZCODIFJSGEQ-IYBDPMFKSA-N 287.451 3.024 0 50 CGAA CSc1cccc(NC(=O)NCc2ccco2)c1 400407 OSOGGSZOGFZZDR-UHFFFAOYSA-N 262.334 3.323 0 50 CGAA Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccco1 413171 VRWUEPAAGNZHNJ-UHFFFAOYSA-N 299.355 3.050 0 50 CGAA S=C(NCCc1ccccn1)Nc1cccc(Cl)c1 452728 INSLMOYTFKTJJK-UHFFFAOYSA-N 291.807 3.264 0 50 CGAA CC(=O)N1N=C(c2ccc(C)cc2)OC12CCCCC2 564366 VJMZESDASSTTOR-UHFFFAOYSA-N 272.348 3.196 0 50 CGAA CCCc1nnc(NC(=O)Nc2ccc(F)cc2)s1 1254127 VYBVEBQWDADLIA-UHFFFAOYSA-N 280.328 3.274 0 50 CGAA CCc1ccc(OCCCC(=O)O)c(Br)c1 1787367 WWCCSGLMIKBGCD-UHFFFAOYSA-N 287.153 3.255 0 50 CGAA CC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2551144 PMICNKBWQJSMMB-LLVKDONJSA-N 286.327 3.028 0 50 CGAA biogenic Cc1ccc(OCCN2CCCC2)c(Br)c1 4845067 XURVPFRSQQQHOD-UHFFFAOYSA-N 284.197 3.232 0 50 CGAA O=C(O)c1cccnc1Oc1ccc(Br)cc1 8729656 DHOSUUBWSIKQJP-UHFFFAOYSA-N 294.104 3.335 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1 101633386 DJMUUUIYQFMPQR-SLEUVZQESA-N 272.348 3.020 0 50 CGAA O=C(NCCCN1CCCCCC1)c1ccccc1Cl 10111077 SADVLMWRLFUXQB-UHFFFAOYSA-N 294.826 3.336 0 50 CGAA CC(C)(C)OC(=O)N1C=C(Br)CCC1 307484810 IMDIJYNDIARCKQ-UHFFFAOYSA-N 262.147 3.254 0 50 CGAA CCc1nc(C)c(CN2CC[C@H](CC(F)(F)F)C2)o1 428987307 UPVAOWUYYZQHQO-SNVBAGLBSA-N 276.302 3.320 0 50 CGAA O=C(Nc1cccc(-c2cnc[nH]2)c1)c1cccs1 74589219 NQMJDYYYJCBEOA-UHFFFAOYSA-N 269.329 3.391 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)NC1CCCC1 71384846 BHLOHFCJOBJXRH-UHFFFAOYSA-N 255.720 3.080 0 50 CGAA C[C@H]1CCO[C@@H]1c1nc(CCCc2ccccc2)no1 128743113 YTVJJXDGHOMBPO-WFASDCNBSA-N 272.348 3.342 0 50 CGAA c1cnc2c(N3CCOC4(CCCCC4)C3)ccnc2c1 338679162 YLERHHMOWMIBGP-UHFFFAOYSA-N 283.375 3.169 0 50 CGAA CCc1ccnc(C(=O)Nc2cccc3ocnc23)c1 341645103 YWDNRESYJFVACF-UHFFFAOYSA-N 267.288 3.038 0 50 CGAA C[C@H](NC(=O)c1scnc1C(C)(C)C)c1ccccn1 176423587 DEXBKEPNFBDXIH-JTQLQIEISA-N 289.404 3.327 0 50 CGAA CC(=O)c1cc2c(cc1O)oc1cc(O)c(C(C)=O)cc12 43214965 OAGRRGICYPIMRQ-UHFFFAOYSA-N 284.267 3.402 0 50 CGAA Cc1ncsc1CCC(=O)N(C)[C@@H](C)c1cncs1 82134358 SNZPADOIHRZQJF-JTQLQIEISA-N 295.433 3.060 0 50 CGAA C[C@@H](CO)c1c[nH]c2ccc(Br)cc12 141355430 LBTZWBJAVHFDFQ-ZETCQYMHSA-N 254.127 3.026 0 50 CGAA Cc1ccc(CN(C)C(=O)[C@@H]2CCOc3ccccc3C2)o1 95520203 KJVOJHCUFFBTPA-OAHLLOKOSA-N 299.370 3.188 0 50 CGAA C1=CC(c2nc([C@@H]3CCOC3)no2)=Cc2ccccc2O1 96180322 ZNNYOICJZALUSP-CYBMUJFWSA-N 282.299 3.020 0 50 CGAA Cc1nc2cc(NC(=O)N3CCSCC3)ccc2s1 244701036 JYUDITIRNPVABI-UHFFFAOYSA-N 293.417 3.185 0 50 CGAA CCn1ccc(CN(Cc2ccc(C)s2)C2CC2)n1 244685615 ITNJEUUBHMHBHZ-UHFFFAOYSA-N 275.421 3.438 0 50 CGAA Cc1ccc(C)c(N(C)Cc2cc(-c3cnn(C)c3)no2)c1 184985936 YTCOVYWCLIITEM-UHFFFAOYSA-N 296.374 3.328 0 50 CGAA CCSC[C@@H](C)NCCc1nc2ccccc2o1 584900620 QUAXSJFVXDGRNR-LLVKDONJSA-N 264.394 3.102 0 50 CGAA COc1cc(Br)cc(OC(F)(F)F)c1 74937850 XVZXJTCWTLEHQT-UHFFFAOYSA-N 271.032 3.356 0 50 CGAA in-vitro CC(C)c1ccc(OCCC(=O)Nc2ccc(N)nc2)cc1 170676845 FPAVFWRNTHTUBV-UHFFFAOYSA-N 299.374 3.195 0 50 CGAA CC(C)[C@H](C(=O)N1CC2(CCOCC2)C1)c1ccccc1 646009774 QREVDKJFXQPGEA-INIZCTEOSA-N 287.403 3.065 0 50 CGAA C[C@@H]1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 220327 WNNUQIOCQMNFFA-WBVHZDCISA-N 258.409 3.387 0 50 CGAA Nc1ccnc(N[C@H]2CCC[C@H]2Cc2ccc(F)cc2)n1 1506399340 FCEKRSKFTDRPIJ-JSGCOSHPSA-N 286.354 3.021 0 50 CGAA Ic1ccc(-n2cccc2)cc1 138621 FMURNAZHVQDQQN-UHFFFAOYSA-N 269.085 3.082 0 50 CGAA in-vitro O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1F 443596 SCUPAXSDRJOZIQ-SOFGYWHQSA-N 285.274 3.206 0 50 CGAA O=C(O)CCSCc1ccc(OC(F)(F)F)cc1 19439860 ACLXIZWTJNBYKK-UHFFFAOYSA-N 280.267 3.293 0 50 CGAA CC[C@@H]1CCCCN1C(=O)Nc1ccc(OC)cc1 6731530 MXZUVAFSOFJUGI-CYBMUJFWSA-N 262.353 3.492 0 50 CGAA Cc1nc(C)c([C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)s1 248743965 RRERBEUAHDSFNS-BTQDYEIMSA-N 292.448 3.368 0 50 CGAA CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccon2)cc1 12383030 ZPUULDKYVHWRNY-LLVKDONJSA-N 274.320 3.204 0 50 CGAA CCC(=O)c1ccccc1-n1cc(Br)cn1 168129460 UGESHYASXKUMDS-UHFFFAOYSA-N 279.137 3.228 0 50 CGAA CC(C)[C@H]1CN(Cc2cncn2C)C[C@@H](c2ccccc2)O1 1875245937 GDPBWPVHVPYSKE-MSOLQXFVSA-N 299.418 3.018 0 50 CGAA CCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N 314006 KAMBOINCMORKLX-UHFFFAOYSA-N 299.399 3.100 0 50 CGAA COCCC(=O)Nc1nc2ccccc2n1C1CCCC1 133857339 DGIJSEQQNKYZIB-UHFFFAOYSA-N 287.363 3.126 0 50 CGAA CCC1CCC(N(C)Cc2nnnn2-c2ccccc2)CC1 353436179 OASSJBSSKOYWIH-UHFFFAOYSA-N 299.422 3.063 0 50 CGAA C[C@@H](CCO)CN[C@H]1CCCCC1=C(Cl)Cl 1875273800 JGLGMYWQAQXXSN-ONGXEEELSA-N 266.212 3.226 0 50 CGAA C=CC(=O)NC[C@H](Oc1ccccc1)c1ccccc1 1875367408 SCWSERXZXNNRSY-INIZCTEOSA-N 267.328 3.109 0 50 CGAA Cc1ccc(SCCN(C)C[C@H]2CCCN(C)C2)cc1 299794606 LOUOYFAXLZIBMS-INIZCTEOSA-N 292.492 3.361 0 50 CGAA CC(C)n1ccnc1CN1CC2(CCCCC2)CC1=O 95520454 PDVRUGXJWDMTGG-UHFFFAOYSA-N 275.396 3.147 0 50 CGAA Cc1ccc2cc(CN3C[C@H](CO)CC[C@@H]3C)ccc2n1 225477871 LZWOLBONRBOICD-GOEBONIOSA-N 284.403 3.136 0 50 CGAA CO[C@@H]1CCC[C@@H](OC(=O)[C@H](C)c2ccccc2F)C1 246295683 VSONTQPCLIHTTQ-JHJVBQTASA-N 280.339 3.430 0 50 CGAA COc1ccccc1N1CCN(Cc2ccc(C)cc2)CC1 135939 HRWYJAVFPXMDRP-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA S=C(NC[C@@H]1OCCc2ccccc21)Nc1ccccc1 185039 RNMLWSKPMWWGMD-INIZCTEOSA-N 298.411 3.287 0 50 CGAA CC(=O)Nc1ccc(CN2CCCCCCC2)cc1 207532 CKZSYNAGRBPZAA-UHFFFAOYSA-N 260.381 3.411 0 50 CGAA COc1ccc(Cc2nnc(-c3ccc(OC)cc3)o2)cc1 359175 KGOICBHFUOROGA-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA CO[C@H](C(=O)Nc1ccc(F)c(F)c1)c1ccccc1 479848 FKQUBDGJRRSPQN-AWEZNQCLSA-N 277.270 3.291 0 50 CGAA Cc1ccccc1NC(=O)CC[C@@H](C(=O)O)C(C)C 4831914 NPAZRRGLGKRIFV-GFCCVEGCSA-N 263.337 3.071 0 50 CGAA O=Cc1cn(CC(=O)Nc2cccc(F)c2)c2ccccc12 4842088 DERKGZQDFRLJAB-UHFFFAOYSA-N 296.301 3.232 0 50 CGAA Cc1cc(O)n2nc(-c3ccccc3Cl)cc2n1 100825641 UXYMWRCIMSCJLY-UHFFFAOYSA-N 259.696 3.064 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 105231301 RHFXGQIGRWFLRW-NXTLUMDFSA-N 271.360 3.013 0 50 CGAA Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1ccnc(C(C)C)n1 65382629 YFCZIELNGVVVSV-LBPRGKRZSA-N 297.358 3.088 0 50 CGAA C=Cc1cccc(CN2CCN(c3ncccc3F)CC2)c1 65397097 DITPXKNMYIJXIB-UHFFFAOYSA-N 297.377 3.186 0 50 CGAA CC(C)Cc1nc([C@H]2CCOC2)n(-c2ccc(F)cc2)n1 65508003 BNIFMYWUITYETO-LBPRGKRZSA-N 289.354 3.109 0 50 CGAA CCCc1nccn1-c1ccc2c(c1)CCCN2C(C)=O 65385019 WYEOALREGVKNBF-UHFFFAOYSA-N 283.375 3.124 0 50 CGAA Cc1cccc(C[C@@H](C)n2cnc3c(F)cccc3c2=O)n1 32581830 XTOHDZUPMOHAPW-GFCCVEGCSA-N 297.333 3.043 0 50 CGAA CCCCOc1ccc(C(=O)NCc2ccccn2)cc1 37867378 PWIYFWSLDVHNCA-UHFFFAOYSA-N 284.359 3.191 0 50 CGAA Cc1ccc2oc(N3CCC[C@@H]3CN3CCCC3)nc2c1 489899689 MWGKEANXXUIWGK-CQSZACIVSA-N 285.391 3.201 0 50 CGAA CCc1ccc(CN(C)Cc2cc(C)cc(C)n2)nc1 214966610 IBLADHNZFGIYHC-UHFFFAOYSA-N 269.392 3.288 0 50 CGAA CC(C)(C)CCC(=O)Nc1ccc(CC(=O)O)c(F)c1 263206685 NAJGQTHCCDQWAB-UHFFFAOYSA-N 281.327 3.218 0 50 CGAA Cc1ccc2cc(CN3C[C@@H](CO)CC[C@@H]3C)ccc2n1 225477906 LZWOLBONRBOICD-HOCLYGCPSA-N 284.403 3.136 0 50 CGAA O=C(NCc1ccco1)c1cccc(-n2cc[nH]c2=S)c1 40478819 JXPLXKROCFSZTG-UHFFFAOYSA-N 299.355 3.058 0 50 CGAA Cc1noc(C)c1NC(=O)N[C@H](C)C1=CCCCC1 96133253 DBKFKXGRLUNUNV-SECBINFHSA-N 263.341 3.302 0 50 CGAA COC(=O)c1cccc(-c2ccc(Cl)nc2C)c1 97757344 KQGKROGWKQCXAY-UHFFFAOYSA-N 261.708 3.497 0 50 CGAA COCc1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)ncn1 97076247 KVJJFKBCDDZGQX-CQSZACIVSA-N 297.402 3.447 0 50 CGAA CCNc1ccnc(-c2ccc([C@H](C)N(C)C)cc2)n1 97785643 CSXWJNNISDJDKQ-LBPRGKRZSA-N 270.380 3.198 0 50 CGAA Cc1ccc2c(NC(=O)N[C@H]3CCSC3)cccc2n1 96148773 FAGGVKWJLBOTMB-NSHDSACASA-N 287.388 3.170 0 50 CGAA COc1ccc(/C=C/CN2CCCC[C@H]2CC(=O)O)cc1 97137185 VPMWNTKQRRJGPS-RGDDUWESSA-N 289.375 3.038 0 50 CGAA Cc1cnc(CN(Cc2cccc(O)c2)C2CC2)c(C)c1O 253537442 ZABFOMVOBMDLQW-UHFFFAOYSA-N 298.386 3.274 0 50 CGAA O=Cc1c(F)cc(C(F)(F)F)cc1Br 575689890 KXJNWCHLXNVGMS-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA Fc1ccccc1N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 584650725 XIMGNGTWLQADFN-ZQIUZPCESA-N 274.383 3.136 0 50 CGAA Cc1nc([C@@H](C)c2ccc(O)cc2)n(C(C)(C)C)n1 828911968 SZNASFYDBDGIGB-JTQLQIEISA-N 259.353 3.199 0 50 CGAA CC[C@H](c1nc(C2(c3ccccc3)CC2)n[nH]1)n1cccn1 822673455 KBBJWGSWJPLYBA-CQSZACIVSA-N 293.374 3.081 0 50 CGAA Clc1ccc(CN2CCC[C@@H](c3cc[nH]n3)C2)o1 670464050 ITEUCDUUHNQBTK-SNVBAGLBSA-N 265.744 3.036 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCOc1ccc(F)cc1 670440769 BXWHEVGABPFRLW-QLPKVWCKSA-N 293.382 3.236 0 50 CGAA CN(C)[C@H](c1ccccc1)c1nc(-c2cccs2)no1 170615930 IJUWCYXZASVBSJ-CYBMUJFWSA-N 285.372 3.449 0 50 CGAA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cccc(C3CC3)c2)C1 643772652 MIAAOSUDNRPVGL-SJORKVTESA-N 297.402 3.249 0 50 CGAA Cc1cccc2cc(S(=O)(=O)NC3(C)CC3)sc12 1857528062 ULOJNAJVNOOSLT-UHFFFAOYSA-N 281.402 3.041 0 50 CGAA CC[C@@]12C[C@@H]1CN(CCOc1ccc(C)cc1OC)C2 1772817644 SSSPEXVWLCHZPG-PBHICJAKSA-N 275.392 3.114 0 50 CGAA CCCc1cnc(C)nc1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875246903 GZIHFQLLLHJFBU-INIZCTEOSA-N 295.386 3.008 0 50 CGAA Cc1nc([C@@H]2CCCCN2Cc2cccc(F)c2F)n[nH]1 335927551 CZISMPUQIXFRQA-ZDUSSCGKSA-N 292.333 3.119 0 50 CGAA CCN(C(=O)N1CCC(Cc2cccnc2)CC1)C(C)C 363935535 ALZREGBLSQLADQ-UHFFFAOYSA-N 289.423 3.186 0 50 CGAA Cc1nc2ccc(OC[C@@H]3C[N@]3Cc3ccccc3)cc2o1 1875378765 JTJLTQZFKSDHPZ-YWZLYKJASA-N 294.354 3.399 0 50 CGAA Cn1cc(Oc2ccc(NC[C@H]3C[C@H]4CC[C@H]3O4)cc2)cn1 2325777199 LVDFZPGAPCBALD-SRCQZFHVSA-N 299.374 3.192 0 50 CGAA CC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 49188 LXQAXSGGRZVXDU-UHFFFAOYSA-N 289.400 3.260 0 50 CGAA CC(=O)Nc1ccc(C(F)(F)F)cc1Br 92929 SSPBNPXYQLCJTA-UHFFFAOYSA-N 282.059 3.426 0 50 CGAA CC(C)=CC(=O)Nc1ccccc1Br 149010 RORAFTPSKSULFB-UHFFFAOYSA-N 254.127 3.354 0 50 CGAA COc1cc(C=O)ccc1OCc1ccc(F)cc1 167875 PGCCPVWYLPJNBO-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA Cc1cc(NC(=O)C(C)C)ccc1Br 302193 VNFYOUZOUNXBEL-UHFFFAOYSA-N 256.143 3.352 0 50 CGAA Cc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(C)c1 290318 SXMMXQRUCUVNGN-UHFFFAOYSA-N 269.275 3.243 0 50 CGAA Cc1nnc(NC(=O)c2ccc(C(C)C)cc2)s1 382953 WPINUAOBDGBWMO-UHFFFAOYSA-N 261.350 3.222 0 50 CGAA Cc1cc(Nc2ccccc2)n(C(=O)c2ccc(N)cc2)n1 432718 JDUOKNQNDMXZTA-UHFFFAOYSA-N 292.342 3.206 0 50 CGAA CC[C@@H](C)NCCCCOc1ccc(C(=O)OC)cc1 2823966 RYXRRSVXHOVULB-CYBMUJFWSA-N 279.380 3.020 0 50 CGAA Cc1ccc(C(=O)CSC2=NCCS2)cc1 3104149 UYNXXVQODZGDQL-UHFFFAOYSA-N 251.376 3.014 0 50 CGAA COc1cccc(-c2noc(-c3ccoc3C)n2)c1 4513146 OVXGXMHTKMUMLQ-UHFFFAOYSA-N 256.261 3.314 0 50 CGAA O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCO1 4841708 NSTFSPZUKQCIBT-INIZCTEOSA-N 267.328 3.471 0 50 CGAA CCOc1cc(C(N)=O)ccc1OCc1cccc(C)c1 6704733 ITQQWONQYXSCTE-UHFFFAOYSA-N 285.343 3.072 0 50 CGAA CCC(C)(C)c1ccc(CN=c2[nH]nc(C)o2)cc1 342785160 RZXOQUQJSQNXAU-UHFFFAOYSA-N 259.353 3.100 0 50 CGAA CCOc1cccc(NC(=O)[C@@H]2CCC[C@H](N(C)C)C2)c1 225801498 ZGTDISUYGVJTQR-HIFRSBDPSA-N 290.407 3.144 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccc(Cl)s2)c1 9495816 REPAEPLKVASTRS-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3ccnc(CO)c3)c2)n1 65434393 GABABCFRNZAAET-UHFFFAOYSA-N 279.343 3.043 0 50 CGAA O=C1CC[C@H](NCCC2=CCCCC2)CCN1CC1CC1 1506422514 PWZGVFDORFTSNA-KRWDZBQOSA-N 290.451 3.258 0 50 CGAA Cc1cnc(N2CCC[C@H]2C[C@H](O)c2ccccc2)nc1C 253417147 XPWSRSSWVJHQQV-IRXDYDNUSA-N 297.402 3.186 0 50 CGAA Cc1ccc(C(=O)Nc2cccc(-c3cnco3)c2)n1C 363630145 NFYNFVNMNZJPHC-UHFFFAOYSA-N 281.315 3.241 0 50 CGAA Cc1cccc2cc(CO)c(-c3ccccc3CO)nc12 215883810 GVRCFFAACPQEEG-UHFFFAOYSA-N 279.339 3.195 0 50 CGAA O=C(N[C@H]1CCCC12CCOCC2)[C@H]1CC12CCCCC2 334459302 SFQQDCPUIASTGN-CABCVRRESA-N 291.435 3.422 0 50 CGAA COc1ccc2ccccc2c1CNCCCn1ccnc1 35268950 CADGLOHJQMXCEJ-UHFFFAOYSA-N 295.386 3.225 0 50 CGAA O=Cc1ccc(F)c(-c2noc(COc3ccccc3)n2)c1 34924924 NPONSHQFMXUIGI-UHFFFAOYSA-N 298.273 3.267 0 50 CGAA CCC(CC)(CN[C@@H]1CCc2ccccc2C1)C(=O)O 263074942 QGLQLHNSORLXOR-OAHLLOKOSA-N 275.392 3.025 0 50 CGAA Nc1nc2c(s1)[C@H](c1ccccc1-c1ccco1)NCC2 71762951 PHXZWYPQTLHYNW-AWEZNQCLSA-N 297.383 3.220 0 50 CGAA Cc1cccc([C@H](NC(=O)c2cnns2)C(C)(C)C)c1 178068308 GIWYBRQNYJGLKV-ZDUSSCGKSA-N 289.404 3.364 0 50 CGAA Cc1c(C(=O)NCc2nc(C(C)(C)C)cs2)ccn1C 195245426 FDRCGIXKJUIPSH-UHFFFAOYSA-N 291.420 3.018 0 50 CGAA Cc1ccc(-c2noc(N3C[C@H](C)OC(C)(C)C3)n2)cc1 180226192 YLPUORDSUGQOCL-LBPRGKRZSA-N 287.363 3.049 0 50 CGAA CCCN(C(=O)c1c[nH]c(C(F)(F)F)c1)C1CC1 293130858 RCTWKWRZYKKMKW-UHFFFAOYSA-N 260.259 3.048 0 50 CGAA O=C(O)Cc1cccc(-c2cccc3c2COC3)c1 1242263948 DXRDALTVAMPXIJ-UHFFFAOYSA-N 254.285 3.011 0 50 CGAA Cc1ccn2c(Br)nc(Br)c2c1 260183894 ZJZCFUNXJYDCCD-UHFFFAOYSA-N 289.958 3.168 0 50 CGAA COc1ccc(C2(CNc3cnccn3)CCCC2)cc1 824654968 RXEGSSZQMLPSHH-UHFFFAOYSA-N 283.375 3.409 0 50 CGAA Cc1ccc(OC2CN(CC[C@H](O)c3ccccc3)C2)cc1 670444872 KUOCTVYJVQHLTH-IBGZPJMESA-N 297.398 3.182 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1cc2ccccc2cn1 952989885 PPZULRWKRMWOFF-AWEZNQCLSA-N 252.317 3.025 0 50 CGAA C[C@@H]1C[C@H]1c1ccc(CN2CCC[C@H](CCC(=O)O)C2)o1 86809497 JUZSCBXZTMTSQW-UMVBOHGHSA-N 291.391 3.480 0 50 CGAA CC[C@H]1NC(=O)N(c2cc(Cl)c(C)c(Cl)c2)C1=O 277913124 ARHMAXWXCBZBNT-SNVBAGLBSA-N 287.146 3.137 0 50 CGAA CCn1cc(OCc2ncc(-c3cccs3)o2)cn1 170618008 RXRYEFUQKCAKHD-UHFFFAOYSA-N 275.333 3.199 0 50 CGAA CCOc1ccc(Nc2ncnc3onc(C)c23)cc1F 195510253 IXTWZLQKBPUEQL-UHFFFAOYSA-N 288.282 3.208 0 50 CGAA Cc1cnc(SC[C@H]2CCC[C@@H](C)C2)nc1O 582976890 XFCAEZNZTWDIJO-KOLCDFICSA-N 252.383 3.409 0 50 CGAA COc1ccc([C@H](C)[C@H](C)NC(=O)Cc2ccoc2)cc1 584908725 OBQMXHQEZZDCSO-OLZOCXBDSA-N 287.359 3.139 0 50 CGAA O=C(O)c1ccc(Br)c(C(F)(F)F)c1 16159884 GPBPFDPENZHCPR-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro O=C(c1cc(O)ccc1F)N1CC[C@@H]1c1cccs1 1772804024 CWXHGBKVCQDHDW-GFCCVEGCSA-N 277.320 3.180 0 50 CGAA CCc1cc(-c2nccn2-c2cccc3c2CCO3)on1 1772809889 GNTBPGYIXHPLGV-UHFFFAOYSA-N 281.315 3.025 0 50 CGAA Cc1nc(-c2csc3c2CCCC3)n([C@@H]2CCOC2)n1 1772812010 FHXVAZVNOUTEQT-LLVKDONJSA-N 289.404 3.155 0 50 CGAA O=c1c(Oc2ccccc2)coc2cc(O)ccc12 5731469 RQYBXCFFANHJGM-UHFFFAOYSA-N 254.241 3.291 0 50 CGAA biogenic CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nccs1 13330537 CLRSASYQOWNKMP-LLVKDONJSA-N 280.324 3.078 0 50 CGAA O=c1ccoc2ccc(OCc3ccccc3)cc12 13835570 IGTIIYNFBAHPEJ-UHFFFAOYSA-N 252.269 3.372 0 50 CGAA COc1ccc(CNCc2cccc3[nH]ccc23)cc1 14988155 SZBLRIXDRQFHHM-UHFFFAOYSA-N 266.344 3.466 0 50 CGAA O=C(O)c1cc(OC(F)(F)F)ccc1Br 16125787 QIUVPBVZKOVBSY-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA COc1cccc(OC/C=C/CN2CCC(C)CC2)c1 16622884 QDIDIPNZIOFORW-ONEGZZNKSA-N 275.392 3.362 0 50 CGAA CCOCCN1CCc2[nH]c3c(Cl)cccc3c2C1 19795257 HUWVKLVYZVSEPB-UHFFFAOYSA-N 278.783 3.216 0 50 CGAA Cc1[nH]c2c(Br)cc(Cl)cc2c1CCN 2582756 OMLNZWZCVZXDFI-UHFFFAOYSA-N 287.588 3.393 0 50 CGAA in-vitro CCn1nccc1C(=O)Nc1ccccc1C(F)(F)F 1429171 UTVGQIJNSMYAFU-UHFFFAOYSA-N 283.253 3.174 0 50 CGAA CCn1ccc(=O)nc1SCC1CC(C2CCC2)C1 2325792032 XBNCWTOWMXZRHW-UHFFFAOYSA-N 278.421 3.182 0 50 CGAA CCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1 372349 WVAFMZGQWCVOLS-UHFFFAOYSA-N 258.321 3.246 0 50 CGAA COc1ccc(OC)c(NC(=O)Oc2ccccc2F)c1 400295 MNRXMXAKHBSWFI-UHFFFAOYSA-N 291.278 3.454 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cccs2)cc1C 447380 GAIVVVPZWQYVJD-UHFFFAOYSA-N 267.375 3.166 0 50 CGAA COc1ccc(OC)c(N[C@@H]2CCCC[C@H]2OC)c1 758770 AAGHECJHZODJJM-TZMCWYRMSA-N 265.353 3.073 0 50 CGAA CCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1 2388701 JGBLWVCVESRLRS-UHFFFAOYSA-N 299.370 3.146 0 50 CGAA Nc1nc2ccc(SC(F)(F)F)cc2s1 2567167 PBRVVEXJMLEKMJ-UHFFFAOYSA-N 250.270 3.490 0 50 CGAA Cc1cc(C(=O)NCCCc2ccccc2)cs1 2872519 BTXHTNZAYAZYBR-UHFFFAOYSA-N 259.374 3.419 0 50 CGAA O=C(NCCSc1ccccc1)c1ccccc1 2983671 DTZYZGPKFQRWFG-UHFFFAOYSA-N 257.358 3.209 0 50 CGAA CC(C)c1ccc(C(=O)NCc2cccnc2)cc1 4703884 RCGVZGQUCYCTNF-UHFFFAOYSA-N 254.333 3.135 0 50 CGAA COc1ccccc1CC(=O)N[C@H](C)c1ccc(C)cc1 6727136 NYLYRMQOXBUQGE-CQSZACIVSA-N 283.371 3.424 0 50 CGAA CCC(=O)Nc1ccc(N[C@@H]2C[C@@H](OC)C23CCC3)cc1 308361921 HFXOTPYWXLNCCR-HUUCEWRRSA-N 288.391 3.405 0 50 CGAA Fc1ccc([C@@H]2C[C@@H](N[C@H]3CCCOCC3)CCO2)cc1 349686263 UICDSAIMGFTEHU-ULQDDVLXSA-N 293.382 3.205 0 50 CGAA Cc1csc(CNC(=O)C/C=C/c2ccccc2)n1 20995162 JDUZIZPXCZUCBY-VMPITWQZSA-N 272.373 3.171 0 50 CGAA COc1ccc(-c2sc(C)nc2C)c(OC)c1OC 65488300 KLKMADBJVBIJHA-UHFFFAOYSA-N 279.361 3.453 0 50 CGAA S=C(NCc1ccco1)NCc1ccccc1Cl 6332810 BAXJODVNZIANTC-UHFFFAOYSA-N 280.780 3.097 0 50 CGAA Cc1nc(N[C@H](C)c2c(C)nn(C)c2C)cc(C(C)C)n1 65435264 WVJDYMUQKRMZIJ-SNVBAGLBSA-N 287.411 3.432 0 50 CGAA Cc1ccccc1C[C@H]1CCCN1C(=O)N=c1cc[nH]cc1 348848761 NUORMPGMNKBECF-QGZVFWFLSA-N 295.386 3.051 0 50 CGAA CNC(=O)COc1ccc(-c2c(C)cccc2C)cc1 67934410 DSGFINITQXHINJ-UHFFFAOYSA-N 269.344 3.095 0 50 CGAA CCC[C@H](N[C@@H]1CCN2CCC[C@H]2C1)c1ccccn1 252487312 VKUNOHLYEAHMJT-VYDXJSESSA-N 273.424 3.139 0 50 CGAA Cc1cccc2c1OCC[C@@H]2N[C@@H](C)[C@]1(C)CCCO1 252493627 NEURMEGUEHENPW-QRTARXTBSA-N 275.392 3.366 0 50 CGAA Fc1ccc2ncnc(N[C@@H]3[C@H]4[C@H]5CC[C@@H](C5)[C@H]43)c2c1 301957794 NWXQUCBCKYXIOC-LRQZZLGCSA-N 269.323 3.225 0 50 CGAA c1ccc(-n2nnnc2-c2ccc3ccccc3c2)cc1 32529717 DGNPDGDVIXEVFC-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA O=C(C[C@@H]1CCOC1)N1CCC[C@H]1/C=C/c1ccccc1 356169938 SFRWJWACKVRGRM-AFYXXPPBSA-N 285.387 3.117 0 50 CGAA Cc1nc(NC[C@@H](C)c2ccccc2)c2c(C)nn(C)c2n1 72426783 WNBXEUSMDBVCAG-LLVKDONJSA-N 295.390 3.196 0 50 CGAA CCOC1CCN(c2nc(-c3ccccc3)ns2)CC1 174697012 DSMWSGSYUPSKRL-UHFFFAOYSA-N 289.404 3.210 0 50 CGAA CN(C)CC[C@@H]1CCCCN1Cc1ccc2ccn(C)c2c1 72430245 VSPDGPDWDYCYOB-SFHVURJKSA-N 299.462 3.485 0 50 CGAA O=C(N[C@H]1C[C@H]2CC[C@H]1C2)C1(c2ccccc2)CCOCC1 225272145 ZSGIIRQXTSYTKB-ZOBUZTSGSA-N 299.414 3.040 0 50 CGAA CCC[C@H]1CN(c2ccc3cc(OC)ccc3n2)CCO1 130302088 AVBCUGHEYWPIAU-HNNXBMFYSA-N 286.375 3.249 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@H]2[C@@H]1N=NN2c1ccccc1 239284685 BXFFCCHZYGRDBR-JTAWPXLSSA-N 251.333 3.453 0 50 CGAA COc1ccc(-c2cccc([C@@H](C)OC)c2)cc1C(N)=O 96133763 QNQXMOMRVQMINK-LLVKDONJSA-N 285.343 3.169 0 50 CGAA Cc1ccnc([C@H](NC(=O)c2cnc(C)c(C)c2)C2CC2)c1 97757857 DLPGTMHLKIBVSU-QGZVFWFLSA-N 295.386 3.283 0 50 CGAA C[C@@H]1[C@@H](NCc2ccc3c(c2)OCO3)CCC[C@H]1C 238852858 HLJWXVNLMPURGL-DYEKYZERSA-N 261.365 3.330 0 50 CGAA NC(=O)c1ncc(C(F)(F)F)cc1Sc1ccccc1 261494781 GGZHXJIJXOVYJW-UHFFFAOYSA-N 298.289 3.351 0 50 CGAA CCc1cccn2c(=O)c(C(C)C)c(Cl)nc12 725244884 NNPJBHPKVYYQEG-UHFFFAOYSA-N 250.729 3.034 0 50 CGAA CN1CCCCC[C@H]1c1n[nH]c(-c2ccccc2)n1 670437726 RHHXSNSYEBFKJC-ZDUSSCGKSA-N 256.353 3.019 0 50 CGAA CSc1cccc(CN(C)C(=O)c2cc[nH]c2C)c1 952989504 SIQRZSKONJXBOO-UHFFFAOYSA-N 274.389 3.317 0 50 CGAA CC1(C)CC(CC(=O)N[C@@H]2C=CCCC2)CC(C)(C)N1 952976510 WMXKSZGXGRJWTM-CQSZACIVSA-N 278.440 3.158 0 50 CGAA C[Si](C)(C)c1cc2cc(Br)cnc2o1 169794240 XVBPLCGYJFHHSE-UHFFFAOYSA-N 270.202 3.136 0 50 CGAA in-vitro Cc1cc(-n2ccnc2)ccc1CN1C[C@H](C)OCC1(C)C 192145630 VOGNVCAOLIYDRC-HNNXBMFYSA-N 299.418 3.180 0 50 CGAA O=C(O)c1ccc2c(c1)CN([C@@H]1CCc3ccccc31)C2 659790741 HVJSZIMHGUWVNB-QGZVFWFLSA-N 279.339 3.388 0 50 CGAA Fc1ccc2nc(CN3CC[C@H](c4ccncc4)C3)oc2c1 582011166 RLERFCCEWGVFMM-ZDUSSCGKSA-N 297.333 3.351 0 50 CGAA C[C@H]1C[C@H](C)CN(CCC(=O)Nc2ccccc2F)C1 176649 SZRQXUGRQPIDLF-STQMWFEESA-N 278.371 3.132 0 50 CGAA CC(C)(C)NC[C@H](O)COc1ccccc1C(C)(C)C 1188190 UHWJPVZFBUZSSG-ZDUSSCGKSA-N 279.424 3.112 0 50 CGAA Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)o1 106420 OHCBLAMYIBJDPR-NHAQELONSA-N 255.317 3.479 0 50 CGAA CSCCCN1C[C@H](c2ccsc2)O[C@H](C)C1 120523091 BQAJELFDHOGPTE-DGCLKSJQSA-N 271.451 3.263 0 50 CGAA CCCCOn1c(-c2ccccc2)nc2ccccc2c1=O 5309486 VNCJAQFVYOJOFL-UHFFFAOYSA-N 294.354 3.292 0 50 CGAA OCc1cs/c(=N\c2ccccc2)n1-c1ccccc1 12524006 GKJCTBUPEURAMI-MSUUIHNZSA-N 282.368 3.264 0 50 CGAA Cc1ccc(NC(=O)Cc2ccccc2Cl)nc1 13744719 BGLPCCFGBNBDBO-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA CNC(=O)c1cc2cccc(-c3ccccc3OC)c2o1 1857527737 RMPTZGUTULKARB-UHFFFAOYSA-N 281.311 3.468 0 50 CGAA C1=C[C@@H](n2ccnc2-c2cccc3ccnn23)CCC1 1857731112 LEPZIZRNJAPWSK-CYBMUJFWSA-N 264.332 3.479 0 50 CGAA O=C1C[C@@H](c2ccc(-c3ccc4c(c3)CCC4=O)cc2)CN1 1875243246 YCMFLCVSAWIUIZ-MRXNPFEDSA-N 291.350 3.086 0 50 CGAA CCc1ccccc1CNC(=O)N[C@@H]1COc2ccccc21 126278847 JZGKJMMNXZATKU-MRXNPFEDSA-N 296.370 3.182 0 50 CGAA CCCc1n(CC(=O)C(C)(C)C)c2ccccc2[n+]1C 12574772 VTYCAYOEVYHPCQ-UHFFFAOYSA-N 273.400 3.034 0 50 CGAA CC[C@@H](C)N(CC(=O)O)Cc1cnc2c(F)cccc2c1 901989525 RIOOXFSIYRZXCU-LLVKDONJSA-N 290.338 3.059 0 50 CGAA Cc1sccc1NC(=O)NCc1cc(C(F)F)on1 932146667 QWGRBULJABELBI-UHFFFAOYSA-N 287.291 3.304 0 50 CGAA COc1cccc(OC)c1-c1cccc([C@@H](C)N)c1 67741443 HAZLKTUGLMUVHD-LLVKDONJSA-N 257.333 3.391 0 50 CGAA CCOc1ccccc1-c1nc(-c2ccncc2)no1 466974 KGGKTXHZJKALQU-UHFFFAOYSA-N 267.288 3.197 0 50 CGAA in-vitro COc1cc2c(cc1-c1ccc(Cl)c(C)n1)OCO2 2100556716 QIPZCEAMTAVFPX-UHFFFAOYSA-N 277.707 3.448 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc(C)cc1C 121870 ZYNSONLBOJWRRZ-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA COc1ccccc1[C@@H](CCN)[C@H]1CCOC(C)(C)C1 206865 YSDNSMKWEDSRLY-KBPBESRZSA-N 277.408 3.333 0 50 CGAA biogenic O=C(c1ccc(Br)cc1)N1CCCCC1 242504 IXWFXRPZWAIOTO-UHFFFAOYSA-N 268.154 3.075 0 50 CGAA Cn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 572331 ZOJGNQGWTVZIQV-ZDUSSCGKSA-N 291.354 3.094 0 50 CGAA CC(=O)Nc1ccc(CN2C[C@@H](C)C[C@H](C)C2)cc1 757558 ZSGCUQCCWBAKED-STQMWFEESA-N 260.381 3.123 0 50 CGAA Cc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1 1215745 QOTMTOPQJSZVQB-UHFFFAOYSA-N 288.159 3.406 0 50 CGAA CC[C@H](C)[C@H](C(=O)NCCSC)c1ccccc1 2159909 YZFTWMHPDXHCPE-JSGCOSHPSA-N 265.422 3.296 0 50 CGAA COc1ccccc1OC(=O)c1ccc(Br)o1 3250837 LHUPOCCSBJHTGG-UHFFFAOYSA-N 297.104 3.270 0 50 CGAA CCOCCOc1cccc(C(=O)NC2CCCCC2)c1 4820691 PHCDVNYZCLVLCK-UHFFFAOYSA-N 291.391 3.164 0 50 CGAA Cc1nc(NC(=O)Cc2ccc(F)cc2)sc1C 8737669 MPVYPDXRMNWLIW-UHFFFAOYSA-N 264.325 3.080 0 50 CGAA CCCN(CC)c1nnc(-c2ccc(C)s2)n1C 225687428 ZTVXRMNDTALNOW-UHFFFAOYSA-N 264.398 3.088 0 50 CGAA CCCC(=O)Nc1cc(N(C)C)nc2ccccc12 22205380 OZUPMYWBYDKCBT-UHFFFAOYSA-N 257.337 3.039 0 50 CGAA CC(=O)C[C@H](c1ccco1)c1c(O)c2ccccc2oc1=O 100056339 JFIXKFSJCQNGEK-GFCCVEGCSA-N 298.294 3.203 0 50 CGAA in-vitro CCOCCOc1cccc(NC(=O)OC(C)(C)C)c1 10325874 XAHGLAWAHTWXMY-UHFFFAOYSA-N 281.352 3.449 0 50 CGAA O=C(O)c1cc(Cl)c2cc(Br)ccc2n1 21985654 PJRWJJGCTINMBV-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA CCCc1nc(C)cc(-c2cccc(NC(C)=O)c2)n1 67688335 NPIJALRRQHKJMS-UHFFFAOYSA-N 269.348 3.363 0 50 CGAA COc1ccc(CN2CC[C@@H](CO)[C@H]2C)c2ccccc12 425961153 ALLYMBGZNBXLBC-HIFRSBDPSA-N 285.387 3.051 0 50 CGAA CC(=O)c1ccc(C(=O)N(CC(F)(F)F)C2CCC2)o1 331761336 JGOOMLSVATYLKZ-UHFFFAOYSA-N 289.253 3.039 0 50 CGAA C[C@H]1CCc2onc(C(=O)NC3CCCCCC3)c2C1 2803383 AZXXOXHUGHBYQQ-NSHDSACASA-N 276.380 3.252 0 50 CGAA Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)O 5753620 HILCNGIFBTVKQH-UHFFFAOYSA-N 298.125 3.261 0 50 CGAA C[C@H](Nc1nccc(C(F)(F)F)n1)c1ccncc1F 253398312 SGEXJLPHKOKTSY-ZETCQYMHSA-N 286.232 3.203 0 50 CGAA O=C(N[C@@H]1CCOC1)c1ccc(-c2cccc(F)c2)cc1 216515422 SQWGOECMBKZHIN-MRXNPFEDSA-N 285.318 3.011 0 50 CGAA Cc1nn(C)cc1NC(=O)C[C@H](C)Cc1cccc(F)c1 175181431 BNNJDRLVRDTTFD-LLVKDONJSA-N 289.354 3.075 0 50 CGAA CCn1cc(CN(C)Cc2ccc(OC)c(C)c2C)cn1 216252985 PQZDIPVSMWOLJS-UHFFFAOYSA-N 287.407 3.160 0 50 CGAA CCC[C@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C 33088929 ZUMKVGDGOOYCMO-RYUDHWBXSA-N 298.386 3.037 0 50 CGAA CC(C)(C)CC(=O)N1CCCN2c3ccccc3C[C@@H]2C1 336449201 FVRUEIUOPITFRG-OAHLLOKOSA-N 286.419 3.086 0 50 CGAA CCn1ccnc1CN1CCC(c2ccccc2OC)CC1 215446214 SCOBVMBNLMAMLP-UHFFFAOYSA-N 299.418 3.291 0 50 CGAA Cc1nc2cc(CCc3c(C)n[nH]c3C)ccc2o1 77376587 WHEDYZGFONJCGL-UHFFFAOYSA-N 255.321 3.261 0 50 CGAA COc1ccc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)cc1 223792541 QFZXBZQYAJZNQC-MRXNPFEDSA-N 285.318 3.422 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)[C@@H](c2ccc(F)cc2)C1 144023239 CWIQZKCVLBDSNM-CYBMUJFWSA-N 293.338 3.119 0 50 CGAA CCc1oc2ccccc2c1C(=O)N(C)Cc1cnccn1 178934806 VLSSBARJEXTTSG-UHFFFAOYSA-N 295.342 3.057 0 50 CGAA Cc1[nH]nc(C2CC2)c1-c1cccc(CN2CCOCC2)c1 426711542 ZVVFPIGRCTZPLO-UHFFFAOYSA-N 297.402 3.095 0 50 CGAA COc1ccc(/C=C/CN2CC(n3nc(C)cc3C)C2)cc1 97495089 FWZALTZKESJKLZ-SNAWJCMRSA-N 297.402 3.079 0 50 CGAA CC(C)=CCC[C@@]1(C)CCC(=O)N(CCn2ccnc2)C1 91809055 OILAHSKTALMBPF-KRWDZBQOSA-N 289.423 3.258 0 50 CGAA COC1(OC)[C@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C[C@H]1c1ccccc12 254488486 VCDCYDJBUMSGCV-KBCNZALWSA-N 268.356 3.308 0 50 CGAA CO[C@@H]1CCN(c2ccc3cccc(Cl)c3n2)C1 1506407084 UGMKQXOWHDOAAD-LLVKDONJSA-N 262.740 3.113 0 50 CGAA Cc1n[nH]c(C)c1CCNCc1cccc(C(F)(F)F)c1 952973710 FROSYFDSUGDCKR-UHFFFAOYSA-N 297.324 3.378 0 50 CGAA CC(C)Cn1nccc1NC(=O)N[C@H]1C[C@@H]1c1ccccc1 67560284 XZGWLSKJMARPOV-CABCVRRESA-N 298.390 3.217 0 50 CGAA CN(C)C(=O)c1ccc(NCc2cc(F)cc(F)c2)cc1 170603025 DPXUBCGPYPHWCR-UHFFFAOYSA-N 290.313 3.279 0 50 CGAA C[C@H]1CC=CC[C@H]1COC(=O)COC1CCCCC1 170625490 IAHZQWORAYOZLJ-KBPBESRZSA-N 266.381 3.481 0 50 CGAA C[C@@H](c1ccc(Cl)cc1Cl)N1CC[C@H](C(=O)O)C1 86789697 BBGIVSGKNMYYAZ-IUCAKERBSA-N 288.174 3.461 0 50 CGAA CC(C)Oc1cncc(-c2ccc3c(c2)CNC3)c1 708008250 BZFDIAWOPGNNEU-UHFFFAOYSA-N 254.333 3.139 0 50 CGAA Cc1ccccc1[C@H]1C[C@@H](C)N(c2nc(C(=O)O)co2)C1 565836864 VJBYXGBAHNNDDT-NEPJUHHUSA-N 286.331 3.064 0 50 CGAA CCOC1CC(C(=O)Nc2ccc(C)c(CC)c2)C1 581625065 OQAUDGYLACUSMY-UHFFFAOYSA-N 261.365 3.311 0 50 CGAA Cc1ccc(C(=O)NC[C@@H]2CCC[C@H]2c2ccccc2)nn1 582891804 WEEVVLAOPANPNJ-HOTGVXAUSA-N 295.386 3.099 0 50 CGAA C[C@H]1CCCN(CC(=O)Nc2ccccc2Cl)C1 3564519 WORGWDDYMPFXQR-NSHDSACASA-N 266.772 3.010 0 50 CGAA CCc1ccccc1CN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1704350744 QLFVJQDADFIDPR-USTZCAOPSA-N 273.420 3.230 0 50 CGAA C[C@H](Nc1ccc(C(F)(F)F)cn1)C1CCOCC1 230217474 HFHZFLZYGFTOOQ-VIFPVBQESA-N 274.286 3.327 0 50 CGAA Cc1cc(C(=O)Nc2cc(C3CC3)n[nH]2)sc1C 264061511 WDISIUJOOWCDGJ-UHFFFAOYSA-N 261.350 3.218 0 50 CGAA Fc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1 5139962 UENBFCFUGSWNCB-UHFFFAOYSA-N 297.337 3.168 0 50 CGAA CCCOc1cc(C)c(C)cc1S(=O)(=O)N[C@@H](C)CC 11614069 WMWFDCDVAQGFPS-ZDUSSCGKSA-N 299.436 3.169 0 50 CGAA Cc1cnc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)s1 13330295 LRDZPYMDXXODII-LBPRGKRZSA-N 290.388 3.474 0 50 CGAA Cc1ccc(/C=C/c2ccc(-[n+]3cc(=O)o[nH]3)cc2)c(C)c1 4543142 KTGJHOPLCVTDII-XBXARRHUSA-O 293.346 3.032 0 50 CGAA CCCc1nsc(NC(=O)c2ccc(SC)cc2)n1 225533922 VLMCSPVLGXFLIQ-UHFFFAOYSA-N 293.417 3.465 0 50 CGAA Cc1cc(C)c(Cc2noc([C@@H]3CCCO3)n2)c(C)c1 241231167 KSSWFTYUHLZMAM-AWEZNQCLSA-N 272.348 3.437 0 50 CGAA C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cnsn1 242339241 ZGEDQCWCFPXTIQ-QMMMGPOBSA-N 296.783 3.416 0 50 CGAA Clc1cccc(-c2noc(CN3CCCCC3)n2)c1 11770305 LUWVRWWKKHEQSY-UHFFFAOYSA-N 277.755 3.376 0 50 CGAA O=C(C1C[C@@H]2CCC[C@H]2C1)N1CCCC[C@H]1c1cncnc1 1875318668 KXWACANJJBIVHA-ZQIUZPCESA-N 299.418 3.357 0 50 CGAA Cn1nc(C(=O)O)cc1/C=C/c1nc(C(C)(C)C)cs1 1776000005 BUDSTLMMSGWYLD-AATRIKPKSA-N 291.376 3.043 0 50 CGAA COc1ccc(CNc2ccc(Cl)cn2)cc1OC 22077533 SOQLWWVHQHLAAW-UHFFFAOYSA-N 278.739 3.364 0 50 CGAA FC(F)(F)c1cccc(-c2cccc3c2CCNC3)n1 71708077 HHMHRPFIBMWVAJ-UHFFFAOYSA-N 278.277 3.413 0 50 CGAA O=C1NC(=O)/C(=C\c2ccc3ccccc3c2)S1 2465952 YZXMJWJVDAPREH-XYOKQWHBSA-N 255.298 3.164 0 50 CGAA Fc1ccccc1-c1nnc(-c2ccc3c(c2)OCO3)o1 182496 TZWURTRBMSOAKH-UHFFFAOYSA-N 284.246 3.271 0 50 CGAA CC(=O)Nc1c(-c2ccccc2)nc2cc(C)ccn12 323771 XVHNTYFECWOHSA-UHFFFAOYSA-N 265.316 3.268 0 50 CGAA O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1 528913 OVGASGNVMUPNRX-UHFFFAOYSA-N 285.328 3.025 0 50 CGAA COc1ccc(C=O)cc1OC(=O)c1ccccc1Cl 566023 DXZZVFVDOQMUHQ-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA Cc1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1 2499181 OSUOPCUKRUOVRX-LBPRGKRZSA-N 281.311 3.198 0 50 CGAA CCCCOc1c(Br)cc(C=O)cc1OC 2767382 GJGQFZHAWOKPOZ-UHFFFAOYSA-N 287.153 3.449 0 50 CGAA CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1 3154189 YXKUNZHCOCGRLI-UHFFFAOYSA-N 274.364 3.051 0 50 CGAA CC1(C)Cc2ccccc2C(NCCCCCC(=O)O)=N1 4008763 OMUPUTZSPUEWKZ-UHFFFAOYSA-N 288.391 3.003 0 50 CGAA CC(C)(C)c1nnc2sc(-c3cccc(F)c3)nn12 4487460 OQGMRLYELYESCA-UHFFFAOYSA-N 276.340 3.289 0 50 CGAA O[C@]1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21 4552251 RXDGKDABIKRSEL-MRXNPFEDSA-N 282.730 3.259 0 50 CGAA FC(F)(F)c1cccc(OCCCn2ccnc2)c1 4841725 JCQOVCBCQWJWHL-UHFFFAOYSA-N 270.254 3.371 0 50 CGAA O=C(NCCSc1ccccc1)c1ccccc1F 6701538 VUVXDIZBXQEWAY-UHFFFAOYSA-N 275.348 3.348 0 50 CGAA Cc1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9112459 CWSHYLBOIQSDGM-UHFFFAOYSA-N 294.354 3.140 0 50 CGAA CCc1cc2c(NCCCOC)nc(C)nc2s1 28162385 JZIZNTUYNDYPBH-UHFFFAOYSA-N 265.382 3.011 0 50 CGAA CC(C)Oc1ccc(CNCCOc2ccccn2)cc1 57353366 FAYMYBGJPMPDEX-UHFFFAOYSA-N 286.375 3.037 0 50 CGAA COc1c(F)cccc1C(=O)NCC1=CCCCC1 67726531 FDXQJJHIOIIURR-UHFFFAOYSA-N 263.312 3.065 0 50 CGAA COc1nccnc1-c1ccc(C)c2ncccc12 67894993 DDICTDJPBRNWDF-UHFFFAOYSA-N 251.289 3.009 0 50 CGAA CO[C@H](CN(C)Cc1cn2c(n1)CCCC2)c1ccccc1 253392720 FTVLTQSUQTXUGX-QGZVFWFLSA-N 299.418 3.039 0 50 CGAA CC(C)c1nc(CC(=O)N2C[C@H]3CCC[C@@H](C3)C2)cs1 253419399 RWMDLDZEIOTKDC-STQMWFEESA-N 292.448 3.458 0 50 CGAA CSCCCN(C)Cc1nc2ccc(C)cc2[nH]1 215719441 FHQOYODOYQKSQP-UHFFFAOYSA-N 263.410 3.056 0 50 CGAA C[C@@H](c1cccc(-c2nccnc2C#N)c1)N1CCCC1 32534879 MHTACQMORSYPNG-ZDUSSCGKSA-N 278.359 3.172 0 50 CGAA Cc1nc(C(=O)N(C)Cc2cccc3ncccc23)c(C)o1 77406696 XUSAUFDUZGIYQD-UHFFFAOYSA-N 295.342 3.112 0 50 CGAA CC1(C)CCC(C(=O)NCc2cccc3c2OCO3)CC1 157153866 IRJHEMCTCHPQQO-UHFFFAOYSA-N 289.375 3.248 0 50 CGAA CN(C)[C@H]1CCN(Cc2ccc3cccc(Cl)c3n2)C1 215700720 PLIBWJQOFHXOTM-AWEZNQCLSA-N 289.810 3.024 0 50 CGAA CCc1cc(N[C@@H](CC)c2nccs2)n2nccc2n1 72417843 ZJQCPXRNUPNLHJ-NSHDSACASA-N 287.392 3.311 0 50 CGAA CC[C@H](OC)C(=O)N1CCC(c2ccc(F)c(F)c2)CC1 264264792 QTIFFAKJCLRVRG-HNNXBMFYSA-N 297.345 3.096 0 50 CGAA Cn1ncc2cc(NC(=O)N3C[C@H]4CC=CC[C@H]4C3)ccc21 96139039 MHOJUMMTFOEHPL-BETUJISGSA-N 296.374 3.003 0 50 CGAA COC(=O)c1ccc(-c2ccccc2C(=O)OC)cc1F 97757016 WDGMNYMYIJATQB-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA Cc1nc2ccc(NC(=O)CCn3c(C)ccc3C)cc2[nH]1 253414650 YCGPMWKVCCICIJ-UHFFFAOYSA-N 296.374 3.318 0 50 CGAA CCc1cn[nH]c1[C@@H]1CCCN(Cc2ccc(C)o2)C1 299767900 XTCCQMHZPXVQBY-CQSZACIVSA-N 273.380 3.253 0 50 CGAA CC(C)(C)c1ccccc1NC(=O)NCc1ccon1 299768279 SHUXKYADZPMSGO-UHFFFAOYSA-N 273.336 3.294 0 50 CGAA Cc1ccc(C)c([C@@H](C)NC(=O)N(C)CCC(C)(C)O)c1 584889294 IXWQXBLYGYQWSQ-CQSZACIVSA-N 292.423 3.167 0 50 CGAA COCc1nc(-c2occc2C)n(C2CCCCC2)n1 670454383 COGJVLYWSOSRIO-UHFFFAOYSA-N 275.352 3.498 0 50 CGAA CC(C)(C)n1ncnc1COc1ccnc2ccccc12 685944522 UGKJZWFIDNHPNV-UHFFFAOYSA-N 282.347 3.160 0 50 CGAA Cc1ccc(-c2cc(-c3nc([C@@H]4CCCO4)no3)[nH]n2)cc1 274178547 PJOIPUBGNCJQAV-AWEZNQCLSA-N 296.330 3.287 0 50 CGAA CN(CCO[C@@H]1CCCCO1)Cc1cccc2[nH]ccc12 408514849 JVMWOLQCHIVVHH-QGZVFWFLSA-N 288.391 3.143 0 50 CGAA Cc1ccc(C)c(OCCN2CCC[C@@H](c3ccn[nH]3)C2)c1 193997202 QILKXUQKVZTAIZ-MRXNPFEDSA-N 299.418 3.285 0 50 CGAA c1ccc(C2CCN(Cc3cnc(C4CC4)nc3)CC2)nc1 656425381 XUORTPAASSNJQN-UHFFFAOYSA-N 294.402 3.129 0 50 CGAA O[C@@H]1CCC[C@H](CNCc2cccc(OC3CC3)c2F)C1 657373798 CERDTKQDCQFLGQ-GXTWGEPZSA-N 293.382 3.008 0 50 CGAA Cc1cc(C)nc(NCCc2nc3c(s2)CCCC3)n1 677955017 MEAWLETZUCSQKH-UHFFFAOYSA-N 288.420 3.083 0 50 CGAA C=CC(=O)N1CCC[C@@H]1c1nc(C)c(-c2ccccc2)[nH]1 585141953 JQGZMCSJUJXGCX-CQSZACIVSA-N 281.359 3.235 0 50 CGAA C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](C(=O)O)C1 86790459 GHZVTMQTPHETSA-ONGXEEELSA-N 287.281 3.173 0 50 CGAA CCOC(=O)[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 278588 AUECHIJNWUINNU-LLVKDONJSA-N 299.773 3.254 0 50 CGAA COc1c(Cl)cccc1NC(=O)N1CCCCC1 397159 CEHVSUJLBDJTPX-UHFFFAOYSA-N 268.744 3.366 0 50 CGAA CCCc1cc(N[C@H]2CCCN(CCC)C2)nc(C)n1 1506425950 STYFCZMDTGKDAB-HNNXBMFYSA-N 276.428 3.024 0 50 CGAA COc1ccc(CNC(=O)/C=C/c2ccccc2)cc1 443347 YWUCDOCDJRSCPM-FMIVXFBMSA-N 267.328 3.025 0 50 CGAA CC(C)(C)c1csc(NC(=O)c2ccco2)n1 5383915 SSAMZVSAIBNAAK-UHFFFAOYSA-N 250.323 3.286 0 50 CGAA CNC[C@H](OC(C)=O)c1cccc(OCc2ccccc2)c1 12379838 KAPRYKNXBYSJSL-SFHVURJKSA-N 299.370 3.089 0 50 CGAA CCc1c(O)nc(S[C@H](C)CC)n([C@@H](C)CC)c1=O 16513953 ZNXMRWUEYRYFSC-VHSXEESVSA-N 284.425 3.373 0 50 CGAA Cc1occc1CN(C)Cc1cc(-c2ccccn2)no1 19144827 WCFOZWTYVYGHQQ-UHFFFAOYSA-N 283.331 3.270 0 50 CGAA C[C@@H]([C@H]1Cc2ccccc21)N(C)C(=O)COC1CCCC1 1875268168 CHUQXAQGPNCLRQ-SUMWQHHRSA-N 287.403 3.132 0 50 CGAA Cc1ccc(NC(=O)N2C[C@@H]3CC[C@]3(C(F)(F)F)C2)cn1 1776007575 MHEZZRPDPYONEN-GWCFXTLKSA-N 299.296 3.196 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2ccsc2C(=O)O)on1 574763201 NBBITFFDDDMSLE-NSHDSACASA-N 292.360 3.080 0 50 CGAA c1ccc([C@H]2CCc3nnc(-c4ccncc4)n3CC2)cc1 2100555594 YHZQFSKUBSIBDN-HNNXBMFYSA-N 290.370 3.460 0 50 CGAA O=C(O)Cc1c(F)c(Cl)cc(Br)c1F 1857783650 JKKBUYGFCLOQIH-UHFFFAOYSA-N 285.471 3.008 0 50 CGAA C[C@@H]1CCCN(C[C@H](O)COc2cccc3ccccc23)C1 35052927 GVEMSOPLYLTIQY-WBVHZDCISA-N 299.414 3.311 0 50 CGAA C[C@H](CCc1cccn1C)Nc1ncc(C2CC2)cn1 2325824324 YGAOKWCEKXKYJJ-GFCCVEGCSA-N 270.380 3.126 0 50 CGAA O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@H]1CC2CC1C2 2325842858 KUXBAJMAKIUATO-JMDIOJQTSA-N 276.424 3.158 0 50 CGAA OC[C@H]1CCCCN1Cc1cccc(Cl)c1Cl 209461 YDJQNSNDORMCKB-LLVKDONJSA-N 274.191 3.340 0 50 CGAA COc1cccc(C(=O)N[C@H](C)Cc2ccccc2)c1 272936 NBLSHSOTDUYKCH-CYBMUJFWSA-N 269.344 3.056 0 50 CGAA CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 306698 JCTYWRARKVGOBK-CQSZACIVSA-N 279.339 3.167 0 50 CGAA endogenous,in-man CCOC(=O)c1cccc(NC(=O)C2CCCCC2)c1 363466 RTWPKNCYDFKRKH-UHFFFAOYSA-N 275.348 3.382 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)C(Cl)(Cl)Cl 457868 CLCSJXSQAQEZGO-BQBZGAKWSA-N 258.576 3.146 0 50 CGAA Cc1cc(=O)oc2ccc(OC(=O)c3ccc(F)cc3)cc12 617793 YLOAMOOBHMXLJL-UHFFFAOYSA-N 298.269 3.460 0 50 CGAA COc1ccc(-c2cc(N)n(-c3ccc(OC)cc3)n2)cc1 2532562 MCSISKYQAXAWGQ-UHFFFAOYSA-N 295.342 3.139 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccccc2C)c1 3040144 KTLPTHCICYDQAZ-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cc1cccc(NC(=O)N2CCCC[C@@H]2c2cn[nH]c2)c1 115633381 NHQLODXRUYAQDN-OAHLLOKOSA-N 284.363 3.477 0 50 CGAA CCOc1ccc(CC(=O)NCc2ccc(C)s2)cc1 20387580 NUYZACPRNFEKRX-UHFFFAOYSA-N 289.400 3.314 0 50 CGAA CCOc1ccccc1-c1ccc(N2CCCC2)nn1 65409332 ZMPBCLVFGCWHHC-UHFFFAOYSA-N 269.348 3.143 0 50 CGAA COc1ccc(-c2cccc([C@@H](C)N(C)C)c2)cc1CO 65418572 JZCSVOUYPWKKSX-CYBMUJFWSA-N 285.387 3.477 0 50 CGAA Cc1cccc(C(=O)NC(=O)Nc2c(C)cc(C)nc2C)c1 1422297 JVAKZRCTQPKWMX-UHFFFAOYSA-N 297.358 3.277 0 50 CGAA Cc1ccsc1CN1CCC[C@H](c2cc[nH]n2)C1 39398744 VGGWLCJRFQGPHH-LBPRGKRZSA-N 261.394 3.159 0 50 CGAA CN(CCC[C@H]1CCCO1)Cc1ccc(-c2ccn[nH]2)o1 215127221 DWMYFEOOENVIKH-ZDUSSCGKSA-N 289.379 3.061 0 50 CGAA CC1(C)CCC(NC(=O)c2cc(-c3ccncc3)on2)CC1 128070248 YKKYNGPGVGBJHF-UHFFFAOYSA-N 299.374 3.435 0 50 CGAA O=C([C@H]1CCOC1)N(Cc1cccc2ccccc12)C1CC1 214979026 SCQZVYGQBAOCKI-INIZCTEOSA-N 295.382 3.367 0 50 CGAA Cc1ccc(COCc2ccc3c(c2)CNCCO3)cc1 34928809 DVANSLNENDYHLQ-UHFFFAOYSA-N 283.371 3.194 0 50 CGAA CCc1ncc(CN2CCCC[C@@H]2c2cccnc2)cn1 215182001 MJBZQIHKWQPJHC-MRXNPFEDSA-N 282.391 3.161 0 50 CGAA CCN=c1[nH]c(SCC(F)(F)F)nc2ccccc12 495450786 VYSBKDIWQCMTRW-UHFFFAOYSA-N 287.310 3.138 0 50 CGAA O=C(O)[C@H](C[C@H]1CCc2ccccc2N1)C(F)(F)F 44583729 AXIQSYQEUQWCDQ-ZJUUUORDSA-N 273.254 3.067 0 50 CGAA CC(=O)O[C@@H]1SCC23CC=CCC12CC=CC3 45027664 WEZMRAYRWNYUBI-IYXRBSQSSA-N 250.363 3.295 0 50 CGAA CCO[C@@H](C)c1ccc(-c2cc(=N)[nH]c(SC)n2)cc1 426582744 DONHEFIEKBYJEL-JTQLQIEISA-N 289.404 3.376 0 50 CGAA CCCn1nc(C2CC2)nc1-c1cc2ccccc2[nH]c1=O 96150703 MEIXQZIXQKVWGM-UHFFFAOYSA-N 294.358 3.074 0 50 CGAA Cc1ncc(CN2CCC[C@@H](c3ccccc3)C2)n1C 97602161 MHXQYAXOQHVZRB-MRXNPFEDSA-N 269.392 3.108 0 50 CGAA COc1cc(C)c(CN(Cc2cnn(C)c2)C2CC2)cc1C 97730109 UEPRDTHYOFGCEH-UHFFFAOYSA-N 299.418 3.210 0 50 CGAA CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2 252488612 IVMUFDCYLARVTL-GJZGRUSLSA-N 273.376 3.247 0 50 CGAA Cc1nc(-c2c(C)nn(C)c2C)cc(C(C)(C)C)n1 825272231 OCMAIUHNNJJDPM-UHFFFAOYSA-N 258.369 3.100 0 50 CGAA Cc1cnccc1C(=O)N1CC[C@H](C2CCCCC2)C1 584902846 WYQIKERZFHZDCC-HNNXBMFYSA-N 272.392 3.432 0 50 CGAA BrC1=CCN(Cc2ccccc2)CC1 59103323 PMICKOYXYJSXPC-UHFFFAOYSA-N 252.155 3.171 0 50 CGAA in-vitro CC(C)c1cc(=NC(=O)Nc2cccc3cc[nH]c23)[nH]o1 548489734 COHOWWUDBUQVCR-UHFFFAOYSA-N 284.319 3.345 0 50 CGAA c1ccc(CCN[C@@H]2CCCNc3ccccc32)nc1 170085026 MBIPKZKMZQIGBB-QGZVFWFLSA-N 267.376 3.161 0 50 CGAA O[C@H](c1nc(Cc2ccccc2Cl)no1)C1CCC1 585133614 NIXIOFDCNGSMNU-ZDUSSCGKSA-N 278.739 3.147 0 50 CGAA CCc1nccn1C[C@H](C)NCc1cc(F)c(F)cc1F 1506399899 RMFHSOXLKHKAAM-JTQLQIEISA-N 297.324 3.041 0 50 CGAA C[C@H](O)[C@@H]1CCCN(Cc2ccc(Cl)cc2F)C1 225450977 JEKRBCKXLBLLRY-WDEREUQCSA-N 271.763 3.072 0 50 CGAA COc1ccc(C(=O)c2cnc3ccccn23)cc1Cl 4248585 WKYINSQJNAOVLC-UHFFFAOYSA-N 286.718 3.227 0 50 CGAA COCCCN[C@@H](C)CC(C)(C)c1ccc(C)o1 5031870 GHWUGXLDFNKFED-LBPRGKRZSA-N 253.386 3.270 0 50 CGAA C[C@]1(c2ccccc2)C[C@H](O)C[C@@H](c2ccccc2)N1 15769546 UIYVXTMJZHAIIU-FGTMMUONSA-N 267.372 3.387 0 50 CGAA COc1ccc(Nc2nc(C)c3c(n2)C[C@H](C)CC3=O)cc1 16956954 HTKOMUMCZSWTIY-JTQLQIEISA-N 297.358 3.302 0 50 CGAA CCCOc1ncc(Cl)cc1Br 162849208 HDYJEXJXDZXONZ-UHFFFAOYSA-N 250.523 3.286 0 50 CGAA Cc1cnc([C@@H](C)NC(=O)c2ccc(F)cc2Cl)[nH]1 1857705221 YFLQLIUVIHNITF-MRVPVSSYSA-N 281.718 3.002 0 50 CGAA FC(F)Oc1ccc(-c2nccn2[C@H]2CCOC2)cc1 1857707959 BNRDKEJSTRHMGO-NSHDSACASA-N 280.274 3.113 0 50 CGAA Cc1ccc(Nc2ccccc2-n2cccn2)c(CO)c1 1214456950 ACQDZJAODAANLL-UHFFFAOYSA-N 279.343 3.417 0 50 CGAA c1coc(C2CCN(C[C@H]3CCC4(CCCC4)O3)CC2)n1 864091194 PEUVZGWILZBGJL-OAHLLOKOSA-N 290.407 3.346 0 50 CGAA CCN(C(=O)c1cc2c(nc1Cl)CCSC2)C1CC1 1875369947 SEYQUXCYSJTRTJ-UHFFFAOYSA-N 296.823 3.149 0 50 CGAA Cc1nnc([C@H]2CCCN(Cc3ccccc3C)[C@H]2C)o1 886096370 CLIISYQOJSICGB-BBRMVZONSA-N 285.391 3.455 0 50 CGAA Cc1ccsc1CN(C)CCC[C@@H]1CCCO1 65396619 OKAVGJWWVPCSOQ-CYBMUJFWSA-N 253.411 3.448 0 50 CGAA C[C@H](CN(C)C)[C@@](O)(Cc1ccccc1)c1ccccc1 56565 INTCGJHAECYOBW-APWZRJJASA-N 283.415 3.315 0 50 CGAA Cc1ccc([C@@]2(CC(=O)O)CCOC(C)(C)C2)cc1 201868 UPNXXGADFIOAJF-MRXNPFEDSA-N 262.349 3.297 0 50 CGAA C[C@@H]1CC[C@@H](NC2CCN(Cc3ccccc3)CC2)C1 216084 MNOLTTIITCPZRI-CRAIPNDOSA-N 272.436 3.429 0 50 CGAA CCc1c(C)sc(NC(=O)C2CCCCC2)c1C(N)=O 375329 PVPBAVQIZCUHMV-UHFFFAOYSA-N 294.420 3.237 0 50 CGAA Cc1cnc(NC(=O)c2c(F)cccc2Cl)s1 3555828 OIIPZSCPZWMOFQ-UHFFFAOYSA-N 270.716 3.496 0 50 CGAA CN(c1ccc(C(F)(F)F)cn1)[C@@H]1CCSC1 225591128 JUMUWZUGYFXZET-SECBINFHSA-N 262.300 3.042 0 50 CGAA CCOc1ccc(CNC(=O)c2ccc(C)cc2)cc1 10448411 ZPAFPLYIMYKKOH-UHFFFAOYSA-N 269.344 3.324 0 50 CGAA CCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1 8130556 WPOCKKLWVFQTGS-UHFFFAOYSA-N 296.414 3.444 0 50 CGAA CC(C)[C@H](C(=O)NCc1ccccc1)n1cccc1 8905533 YTSXIYQCUWWMFK-OAHLLOKOSA-N 256.349 3.002 0 50 CGAA CC1CCN(CCCNC(=O)c2ccc(Cl)cc2)CC1 10540220 LKWXHZKVBVXYFL-UHFFFAOYSA-N 294.826 3.192 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(F)cc1F 227219421 GLNPKUJYMURBAP-ONERCXAPSA-N 295.329 3.183 0 50 CGAA Cc1nn(C2CCCC2)c2[nH]c(-c3ccoc3)nc12 23129333 OPLGCLOCXIXFPJ-UHFFFAOYSA-N 256.309 3.443 0 50 CGAA CC[C@@H](C)n1nccc1NC(=O)Cc1cccc(C)c1 55154246 CZKUITVZHVHEMD-CYBMUJFWSA-N 271.364 3.344 0 50 CGAA CC(=O)[C@H](C)SCc1nc2ccccc2nc1C 175197156 MGAMLIDCXGPNNP-NSHDSACASA-N 260.362 3.149 0 50 CGAA FC(F)(F)c1ccccc1CNCc1ccncc1 55175094 DWYXYEGVRRVARQ-UHFFFAOYSA-N 266.266 3.390 0 50 CGAA Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2 100536408 CKAMUWKVSIDXRI-UHFFFAOYSA-N 283.306 3.120 0 50 CGAA CC(C)(C)O[C@@H]1[C@@]23CC=CC[C@]2(CCCC3)CS1(=O)=O 104282023 KVJQYCVUANPZOA-BPUTZDHNSA-N 298.448 3.453 0 50 CGAA CC[C@H](C)N(Cc1sccc1C)C(=O)c1cnc[nH]1 65422102 KLIBJLAGVDJKSA-NSHDSACASA-N 277.393 3.221 0 50 CGAA C[C@@H](c1ccccn1)N(C)Cc1ccnn1-c1ccccc1 65494541 AXMWGSLAIMGXBY-HNNXBMFYSA-N 292.386 3.460 0 50 CGAA CCC[C@@H](NC(=O)C1CCOCC1)c1ccccc1 67697216 AOAMVLAPAAAESG-OAHLLOKOSA-N 261.365 3.071 0 50 CGAA c1ccc(-c2noc3c2CN(CC2CC2)CC3)cc1 67675213 NNVFLYVOVIWKNG-UHFFFAOYSA-N 254.333 3.110 0 50 CGAA COc1cc(NCc2ccco2)cc(-n2cccn2)c1 355287648 HSGDTEAFKXTMDJ-UHFFFAOYSA-N 269.304 3.086 0 50 CGAA CC(C)(C)n1cc(C(=O)N2[C@H]3CC[C@H]2c2ccccc23)nn1 330049237 JFWLEOLPJRKAIA-GJZGRUSLSA-N 296.374 3.065 0 50 CGAA CCN(C)C(=O)Cc1sc(SC(F)(F)F)nc1C 253404713 DKBFPPBLBXZPQY-UHFFFAOYSA-N 298.355 3.084 0 50 CGAA c1cncc([C@H]2CCCN2c2nc3ccccc3[nH]2)c1 367176557 MSBCXZKNRXJHJM-OAHLLOKOSA-N 264.332 3.299 0 50 CGAA CC[C@@H]1CN(C(=O)c2cccnc2C)c2ccccc2O1 172687894 XGHXWNOXWVXXEH-CYBMUJFWSA-N 282.343 3.208 0 50 CGAA O=C(N[C@@H](c1ccccc1)c1ccco1)c1ccncc1F 78074509 DCNXYXZICICXHD-INIZCTEOSA-N 296.301 3.333 0 50 CGAA COc1ccc2c(c1)N(C(=O)c1cccnc1)CCCC2 336459783 GRHZJBLCVLGTBX-UHFFFAOYSA-N 282.343 3.073 0 50 CGAA CCc1ncc(CN(C)Cc2cccc(SC)c2)cn1 216087023 HVYWBBARNLLSRB-UHFFFAOYSA-N 287.432 3.393 0 50 CGAA CC(C)(C)C(=O)NCc1cccc(C(F)(F)F)c1 44675535 HHHOXOGTOLGOCS-UHFFFAOYSA-N 259.271 3.368 0 50 CGAA CC(C)Oc1cccc(CNC2CCC(C(=O)O)CC2)c1 86735306 XJLBPWSZYSKTOI-UHFFFAOYSA-N 291.391 3.207 0 50 CGAA CC(C)n1cnnc1CN1C[C@H](c2ccccc2)C(C)(C)C1 426571543 BSLLIVQSEIJTHE-MRXNPFEDSA-N 298.434 3.485 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2c(C)noc2C)C1 92061946 FCKUOFPDRVOQPV-KRWDZBQOSA-N 292.423 3.222 0 50 CGAA COC(=O)c1cc(F)cc(-c2cccc(C(C)=O)c2)c1 97757373 YJMNYFIYNBJMPI-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA Cc1ccc(N(C)Cc2csc(C(C)C)n2)nn1 96132869 RJDDTHRIJXQVOM-UHFFFAOYSA-N 262.382 3.001 0 50 CGAA c1ccc(C2(c3nc([C@H]4CCOC4)no3)CCCC2)cc1 96161930 YMLMNNCBEPONQQ-ZDUSSCGKSA-N 284.359 3.434 0 50 CGAA O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCC(=Cc2ccccc2)CC1 245289674 DKUBDCZZDGRJEK-FGTMMUONSA-N 297.398 3.260 0 50 CGAA COc1ccc2c(c1)cc(O)n2C(=O)OC(C)(C)C 261493839 KJUYSBYPWDSGAZ-UHFFFAOYSA-N 263.293 3.139 0 50 CGAA CCc1nc2cc(NC(=O)[C@@H](C)SC)ccc2n1CC 952983564 PIIVSFMCGIEMIY-SNVBAGLBSA-N 291.420 3.309 0 50 CGAA CC(C)(F)C(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)cc1 170591698 CBZHIDQUIGSOFM-NWDGAFQWSA-N 285.746 3.034 0 50 CGAA C[C@H]1C[C@H](c2cccnc2)N(Cc2cccc(O)c2)C1 170606871 DVWLMVVZBFDJHT-SUMWQHHRSA-N 268.360 3.370 0 50 CGAA Cc1csc2ncnc(N3CCCC[C@@H]3c3ncc[nH]3)c12 408462711 AFYNSAQOXAVOBO-LLVKDONJSA-N 299.403 3.454 0 50 CGAA CCN(CC)CCOCCOc1cccc(Cl)c1 16667096 SCJOFZASWJLDFQ-UHFFFAOYSA-N 271.788 3.077 0 50 CGAA CO[C@@H](CNC(=O)c1cccc2c1CCC2)c1ccccc1 194372641 VHLJMFIZULJJNW-SFHVURJKSA-N 295.382 3.293 0 50 CGAA Fc1cc(-c2ccc(-c3nn[nH]n3)cc2)c2ncccc2c1 1241445432 NHAXNZHRVKOTJZ-UHFFFAOYSA-N 291.289 3.221 0 50 CGAA CCc1nccc(CN(C)Cc2ccc3ncccc3c2)n1 1506426544 SZZSGGMZLPVBNG-UHFFFAOYSA-N 292.386 3.219 0 50 CGAA FC(F)(F)SCCn1ccnc1-c1cnsc1 1857687748 CQONMTCPQDBONV-UHFFFAOYSA-N 279.312 3.260 0 50 CGAA CCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2 3897139 YYQXPWGKDWXTLX-UHFFFAOYSA-N 264.413 3.302 0 50 CGAA C=CC(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1C(C)=O 1772718338 XLGNWXMDGSYFIJ-GFCCVEGCSA-N 286.375 3.250 0 50 CGAA CC(=O)c1cnc(N[C@H](c2ncccc2C)C2CC2)nc1C 1772702490 KIROQAWILQBSFI-INIZCTEOSA-N 296.374 3.254 0 50 CGAA COc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1 17198339 WYHYXVIMEYVIAO-UHFFFAOYSA-N 297.358 3.384 0 50 CGAA Brc1ccc(Oc2ncccn2)cc1 19502810 HHJBRCBIEQHCOI-UHFFFAOYSA-N 251.083 3.031 0 50 CGAA COc1nc2ccccc2cc1-c1ccccc1C(N)=O 1875251266 URCZSBMLUVHUQA-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA O=C(NCCc1ccccn1)[C@@H]1CCC[C@@H]2CCCC[C@H]21 253420679 SPTVPFCFNTXWPR-USXIJHARSA-N 286.419 3.347 0 50 CGAA CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 473037 PPCYJKDOELVPCN-UHFFFAOYSA-N 297.376 3.348 0 50 CGAA CNc1ccccc1CN[C@H](C)c1c(C)noc1C 902242843 FCFUIXWHSVMKHL-SNVBAGLBSA-N 259.353 3.184 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@]2(Cc3ccccc3C2=O)C1 1857782916 CNUQVPNJTFRKNE-KRWDZBQOSA-N 287.359 3.053 0 50 CGAA c1ccc(C[N@@]2C[C@@H]2COc2ccc3c(c2)COCC3)cc1 1875379844 YCZNOHWUKRDLCW-QUCCMNQESA-N 295.382 3.023 0 50 CGAA CCCOc1ccc(NC(=O)CSC)cc1Cl 55770305 HSTJMSHPDKPNSA-UHFFFAOYSA-N 273.785 3.430 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N1CC[C@]2(CCOC2)C1 133115209 UJLBANBNDMSPBR-HNNXBMFYSA-N 294.782 3.293 0 50 CGAA Cc1cccc(OCC(=O)NCCc2ccccc2)c1C 122250 KNMQDUCAUJVWDB-UHFFFAOYSA-N 283.371 3.041 0 50 CGAA Cc1cc(N(C)C)nc(-c2ccc(Br)cc2)n1 234458 UANCALIVNOYXDC-UHFFFAOYSA-N 292.180 3.281 0 50 CGAA O=C(c1ccncc1)c1ccc(Br)cc1 243008 RVVUXTXBVYRBRR-UHFFFAOYSA-N 262.106 3.075 0 50 CGAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)s2)C1 264709 SAKKOTOAOCZQCM-RKDXNWHRSA-N 293.841 3.068 0 50 CGAA O=C(CSc1ccc(Cl)cc1)NCc1ccncc1 289727 ZLPYCEGWJVORHS-UHFFFAOYSA-N 292.791 3.144 0 50 CGAA COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 364323 DROQEXPAKUTJLV-LBPRGKRZSA-N 271.316 3.101 0 50 CGAA CC(C)n1c(S)nnc1-c1ccc(Cl)cc1 610554 NECPLKTZAUXDAM-UHFFFAOYSA-N 253.758 3.468 0 50 CGAA C[C@@H]1CCCC[C@@]12NC(=S)N(c1ccc(Cl)cc1)N2 462360 LXEIIJVOVQZMGD-YGRLFVJLSA-N 295.839 3.446 0 50 CGAA COc1ccc(OC(=O)COc2ccccc2Cl)cc1 2838140 DGTHBEVGQWOFBQ-UHFFFAOYSA-N 292.718 3.333 0 50 CGAA Cc1csc(NC(=O)c2ccc(Cl)s2)n1 7039079 MSEKQIPIDWDSGR-UHFFFAOYSA-N 258.755 3.419 0 50 CGAA Cc1cc(N[C@@H](C)C[S@@](C)=O)c2ccc(F)c(F)c2n1 225409894 VPCKIGHAHNEIJZ-GWNMQOMSSA-N 298.358 3.000 0 50 CGAA NC(=O)c1ccccc1OCc1sccc1Cl 225793815 LPBUBZHTIMFZLO-UHFFFAOYSA-N 267.737 3.079 0 50 CGAA O[C@H](CCNc1cccc(C(F)(F)F)c1)C(F)(F)F 1390080 DIXQZNUQWAYUBA-SECBINFHSA-N 287.203 3.431 0 50 CGAA COc1ccccc1CN(C(=O)c1cccc(N)c1)C1CC1 55414641 UDPSWUOLRBQRGE-UHFFFAOYSA-N 296.370 3.082 0 50 CGAA CC(C)Cc1nc([C@@H]2CCOC2)n(-c2ccc(F)cc2)n1 65508001 BNIFMYWUITYETO-GFCCVEGCSA-N 289.354 3.109 0 50 CGAA COc1ccc(CNCc2ccco2)cc1Cl 20928063 CIVKQIQBPQXKTF-UHFFFAOYSA-N 251.713 3.231 0 50 CGAA CC(C)(C)OC(=O)NCCCCNCc1ccccc1 34563972 RZMMEZOSUOUFRO-UHFFFAOYSA-N 278.396 3.081 0 50 CGAA COC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1 32366 JTTXUMYQYUQSIW-UHFFFAOYSA-N 288.347 3.004 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(-c2cccc3ccnn23)o1 72162004 LSLPQAJAQKBYEB-NSHDSACASA-N 283.331 3.123 0 50 CGAA CCO[C@@H](C)c1ccc(-c2ccc(CC(=O)O)cn2)cc1 215761981 HWOMIWRZIMJEBZ-LBPRGKRZSA-N 285.343 3.473 0 50 CGAA Cc1cnc(CN(C)C(=O)c2cccc3ccccc23)[nH]1 215182476 JKEFTIDUOHGSEX-UHFFFAOYSA-N 279.343 3.144 0 50 CGAA CC(C)C1CCC(CN2CCC(C(=O)O)CC2)CC1 261614923 TXCWPGHCVQANAZ-UHFFFAOYSA-N 267.413 3.245 0 50 CGAA CCC(=O)N(Cc1ccc(OC)cc1OC)[C@H](C)C1CC1 282787506 PHRULTCOFNDQJW-GFCCVEGCSA-N 291.391 3.241 0 50 CGAA CC[C@@H](CNc1cc(-c2ccccc2)nc2ccnn12)OC 72170190 WPCUUXNILQYPLK-AWEZNQCLSA-N 296.374 3.233 0 50 CGAA c1cncc(NCCNc2nccc(C3CCCC3)n2)c1 71746784 SBWAPYDZAPOFIP-UHFFFAOYSA-N 283.379 3.053 0 50 CGAA N[C@@H]1CCN(Cc2ccc(SC3CCCCC3)o2)C1 215137471 XSIZVYTWMKGALP-GFCCVEGCSA-N 280.437 3.237 0 50 CGAA Cc1cc([C@@H]2CCCCN2C(=O)Cc2ccsc2)no1 218948412 YGUAGHFEHLSKLS-AWEZNQCLSA-N 290.388 3.341 0 50 CGAA Cc1cc(N2CCC[C@@H](CCc3ccccc3)C2)nc(N)n1 72481239 QPLOYUPTZGQIAA-INIZCTEOSA-N 296.418 3.216 0 50 CGAA Cc1cc(NC[C@@H]2C[C@H](F)CN2)nc2cc3c(cc12)CCC3 82120036 NJLCBTZREVSWFC-GJZGRUSLSA-N 299.393 3.144 0 50 CGAA Cc1cnc(NC(=O)N[C@H]2CCCC2(C)C)s1 176406738 COJQBYIZNFAORT-VIFPVBQESA-N 253.371 3.152 0 50 CGAA CCOC(=O)NCCCCNC(C)(C)CC(C)(C)C 96027358 JILGLLKJTSWNJK-UHFFFAOYSA-N 272.433 3.317 0 50 CGAA CC[C@H](C(=O)NCCSC1CCCCC1)n1cccn1 91943717 PIBJZFQQDLTYJU-CQSZACIVSA-N 295.452 3.016 0 50 CGAA C[C@@H](Cc1cncs1)Nc1ncnc2cccc(F)c12 91943944 MJNZETKVKVGEEH-VIFPVBQESA-N 288.351 3.269 0 50 CGAA CCN(Cc1cn2cc(C)ccc2n1)C[C@@H]1CCCCO1 244884301 YJLQKTJZMRRXQD-INIZCTEOSA-N 287.407 3.034 0 50 CGAA CC[C@H](C(=O)NC1CC(C)(C)C1)c1c(C)noc1C 620744843 NYDOZWKSAGJSKL-LBPRGKRZSA-N 264.369 3.090 0 50 CGAA FCCn1cc(NCc2ccc(Br)cc2)cn1 623658332 RIRKZDOPZWOJRO-UHFFFAOYSA-N 298.159 3.227 0 50 CGAA Cc1cc(CC(=O)N2CCC[C@H](C(C)(C)C)CC2)on1 299796343 QUSZHUGDBGEUMR-ZDUSSCGKSA-N 278.396 3.200 0 50 CGAA Cc1cc(CC(=O)Nc2ccc3oc(C)cc3c2)on1 828061995 RRHZISWFYSFDKS-UHFFFAOYSA-N 270.288 3.219 0 50 CGAA CN(CC1(C)COC1)C(=O)c1csc2ccccc12 584901173 WSDFULFYAOIJEC-UHFFFAOYSA-N 275.373 3.010 0 50 CGAA COc1cccc(-c2n[nH]cc2-c2ncnn2C(C)(C)C)c1 952868513 AJHMADXCZROHKL-UHFFFAOYSA-N 297.362 3.099 0 50 CGAA Fc1cc(CNc2cnc3[nH]ncc3c2)c2ncccc2c1 1461791537 LFNPZLXVVATQDA-UHFFFAOYSA-N 293.305 3.257 0 50 CGAA C[C@@H](Cn1cccn1)C(=O)NCc1ccc(C(C)(C)C)cc1 952989422 INQPUKUTROLMDM-AWEZNQCLSA-N 299.418 3.133 0 50 CGAA Cc1cc(C)n(Cc2ccc(-c3ccncc3)nc2)n1 952971637 FOUVLXQEIBKAJC-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA CCCOc1ncc(Br)cc1Cl 91366373 MOWALSJSXHULGI-UHFFFAOYSA-N 250.523 3.286 0 50 CGAA in-vitro C[Si](C)(C)c1cc2ncc(Br)cc2o1 169794208 IXYOZGPZWPDQKP-UHFFFAOYSA-N 270.202 3.136 0 50 CGAA in-vitro Cc1ccc(OCCCC(=O)N[C@@H](C)c2cccnc2)cc1 170059397 AFRQJDIWNUCJRR-HNNXBMFYSA-N 298.386 3.426 0 50 CGAA CCC[C@H](C)C(=O)N1CCN(C2CC2)c2ccccc21 186862469 UIQDNPDWORELTA-ZDUSSCGKSA-N 272.392 3.438 0 50 CGAA Cc1ccc(NC(=O)N2CC(C3CCCC3)C2)cn1 684539416 OHMYOMJVYUXFMF-UHFFFAOYSA-N 259.353 3.044 0 50 CGAA Fc1cccc(CN2CCC(N3CCCCC3)CC2)c1 214815 GAZBEQHMYWWMSC-UHFFFAOYSA-N 276.399 3.276 0 50 CGAA CCCc1ccc(CNCc2cccc(CO)c2)o1 1506396717 JQMRBDXXDGCDBD-UHFFFAOYSA-N 259.349 3.014 0 50 CGAA O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1 4867554 GFGMISOSPOPSHN-NOCYUORASA-N 276.295 3.091 0 50 CGAA in-vitro COc1ccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)cc1 1178821 BJJSFTWTEMKGGM-IKRZEOFISA-N 273.376 3.403 0 50 CGAA C[C@H]1CC(C)(C)n2c(CCc3ccccc3O)nnc21 1775981727 DHYJOKSXSFXHNF-NSHDSACASA-N 271.364 3.011 0 50 CGAA CC[C@@]12C[C@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2 1772819555 OUUXADOKDVQAQD-ZBEGNZNMSA-N 289.810 3.459 0 50 CGAA Cc1ccccc1-n1ncc([C@@H](C)NC(=O)CC2CC2)c1C 12443322 FVATZAGWJOFSHT-CYBMUJFWSA-N 297.402 3.466 0 50 CGAA CC1=C(C)CN(C(=O)Nc2cnn([C@H](C)C3CC3)c2)CC1 333482312 SNBBDTBFNQCMSP-CYBMUJFWSA-N 288.395 3.428 0 50 CGAA CCC[C@H](N[C@@H]1COC2(CCC2)C1)[C@H](O)c1ccccc1 850467577 XFFUZRILMOBDEI-YESZJQIVSA-N 289.419 3.190 0 50 CGAA Cc1cc(CNc2cccc(-c3nccs3)c2)n[nH]1 1319289777 KKWBHEQGXKXTMM-UHFFFAOYSA-N 270.361 3.454 0 50 CGAA COc1ccc(NC(=O)c2sc3ncccc3c2N)cc1 9295589 DBCZWNDXSPCYOV-UHFFFAOYSA-N 299.355 3.139 0 50 CGAA CCn1cc(-c2ccc(OC3CCOCC3)cc2)cn1 2325787160 GFDOTZCYHJNUER-UHFFFAOYSA-N 272.348 3.128 0 50 CGAA O[C@H](COc1ccc(Cl)cc1)CSc1ccccn1 272777 CYLUJDUHSYTCKP-GFCCVEGCSA-N 295.791 3.267 0 50 CGAA O=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2 331631 NSBXGVZRXFWJHO-UHFFFAOYSA-N 287.340 3.146 0 50 CGAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H]1CCCO1 433905 FRCMNKWDESUUSZ-GFCCVEGCSA-N 292.335 3.067 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)N1CCCC[C@@H]1C 475070 NRSYXPSNYPQSDX-DZGCQCFKSA-N 261.365 3.245 0 50 CGAA O=C1N2CCCc3cccc(c32)[C@]12Nc1ccccc1S2 1079496 RTPJIANPZOSOFC-QGZVFWFLSA-N 294.379 3.350 0 50 CGAA CC1(C)CC(=O)c2sc(NC(=O)c3ccco3)nc2C1 2486304 BKQSLNZMCJXRLN-UHFFFAOYSA-N 290.344 3.144 0 50 CGAA O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1 3899665 DDGQZBVHWQUICN-UHFFFAOYSA-N 285.391 3.192 0 50 CGAA S=C(NC1CCCCC1)c1ccc2c(c1)OCO2 4820290 UVQCQOPOPPTVMI-UHFFFAOYSA-N 263.362 3.013 0 50 CGAA COc1ccc([C@H]2O[C@H]2C(=O)O)cc1Oc1ccccc1 4831033 TZIYJBGYEOQLPT-HUUCEWRRSA-N 286.283 3.012 0 50 CGAA O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2)CC1 6700403 YJEQTXQISHNKLV-UHFFFAOYSA-N 299.349 3.180 0 50 CGAA O=C(O)c1c(C(F)(F)F)cc(Cl)nc1Cl 8764122 PZBCYMXYIZQNFE-UHFFFAOYSA-N 259.998 3.105 0 50 CGAA CCc1c(NC[C@@H]2CCSC2)cnn1CC(C)C 225611983 XPCAOAGLOXMYBX-LBPRGKRZSA-N 267.442 3.267 0 50 CGAA C[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)N(C=O)c1ccccc1F)C21CC1 101857574 QFOGUNLOKPEKEF-BRXULGCHSA-N 299.345 3.163 0 50 CGAA O=C(CC(=O)C(F)F)c1ccc(Cl)c(Cl)c1 100167154 XAQWTATWWPFPLW-UHFFFAOYSA-N 267.058 3.400 0 50 CGAA COc1ccc(CCN)cc1/C=C/c1ccccc1 67850666 OQKCYRVIZZFTRH-VQHVLOKHSA-N 253.345 3.367 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3c[nH]c(C)n3)c2)n1 65427191 KYNIZDGEXZZSDI-UHFFFAOYSA-N 252.321 3.188 0 50 CGAA CC[C@@]1(CO)CCCN(C(=O)c2cc(F)ccc2Cl)C1 20534896 JZHHDWYRVCUZSI-OAHLLOKOSA-N 299.773 3.104 0 50 CGAA C[C@H](NC(=O)[C@H]1CCC(F)(F)C1)[C@@H]1C[C@H]2CC[C@H]1C2 252491229 LJFYVEQYQDLBJC-VLJOUNFMSA-N 271.351 3.363 0 50 CGAA O=S(=O)(c1ccc2ccccc2c1)n1ccc(C2CC2)n1 6283661 KWFUVGVKEWAONC-UHFFFAOYSA-N 298.367 3.151 0 50 CGAA CCCCOC(=O)Nc1cc([N+](=O)[O-])cc(Cl)c1O 33943655 HAPBOOYKNMFUCC-UHFFFAOYSA-N 288.687 3.302 0 50 CGAA Cc1occc1SCC[S@](=O)c1ccccc1 131547515 LJRMWKRMYWFFPI-QGZVFWFLSA-N 266.387 3.488 0 50 CGAA CC(C)c1ccc(CCC(=O)N2CC[C@@H](N)C[C@@H]2C)cc1 236636559 SWOHKCLRTQOZRK-WMLDXEAASA-N 288.435 3.081 0 50 CGAA Cc1scc(C(=O)N2CCC[C@H](N3CCCC3)C2)c1C 334885470 OUYJQTCXFJKFLT-AWEZNQCLSA-N 292.448 3.065 0 50 CGAA c1ccc(-n2cc(CN3CC[C@@H]3c3cccs3)nn2)cc1 72121635 GBBUOXKIJAUBIQ-OAHLLOKOSA-N 296.399 3.276 0 50 CGAA CCc1nc(NC[C@@H](C)N(C)c2ccccc2)ncc1C 426604302 MHNMFTPLZVMALP-CQSZACIVSA-N 284.407 3.284 0 50 CGAA CCN(CC)c1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96152428 HFBXBBQLAXACCU-ZDUSSCGKSA-N 287.363 3.087 0 50 CGAA O=C(Nc1ncc(C2CCOCC2)s1)c1ccccc1 296267295 XQTBEJJQZPIVGR-UHFFFAOYSA-N 288.372 3.289 0 50 CGAA C[C@H]1CN(C2Cc3ccccc3C2)Cc2ccccc2O1 299765185 KAGSRGRVXKGSBG-AWEZNQCLSA-N 279.383 3.437 0 50 CGAA CCCc1nc(CNC(=O)CC2=CCCC2)cs1 299791512 GTWJTCFBGOWLDX-UHFFFAOYSA-N 264.394 3.212 0 50 CGAA O=C(c1ccc(Cl)cn1)N1CCC2(CCCC2)C1 584899789 NFZWFFLTLVGBOM-UHFFFAOYSA-N 264.756 3.141 0 50 CGAA COc1cc(C(=O)Nc2cnoc2C(C)C)ccc1F 1337409906 NOLFUGCXYJFFLZ-UHFFFAOYSA-N 278.283 3.198 0 50 CGAA CN(C(=O)C1[C@H]2CCCC[C@H]12)c1nc2ccccc2o1 170023150 MTPPNWLIQLJFLU-QWRGUYRKSA-N 270.332 3.227 0 50 CGAA CC(C)[C@@H]1CN(C(=O)c2ccn(C(C)C)n2)[C@@H]1C(C)C 408520775 WNDWSDAKIAYFIA-DZGCQCFKSA-N 277.412 3.217 0 50 CGAA O=C(Nc1cc(F)ccc1OCC1CC1)c1ccoc1 192177603 WZHAOAWZSYVKRH-UHFFFAOYSA-N 275.279 3.460 0 50 CGAA CN1CCc2ccc(NC(=O)c3coc(C4CCC4)n3)cc21 194828282 HZCKZOKLBGBQOV-UHFFFAOYSA-N 297.358 3.187 0 50 CGAA C[C@@H]1C[C@H]1CC(=O)NCCc1cccc(Cl)c1 685568372 XNJUBTXNOVQMKO-PWSUYJOCSA-N 251.757 3.045 0 50 CGAA COc1cccc([C@@H]2CCN(Cc3ccco3)C2)c1OC 1506421310 FGJAYVXPKFSRNT-CYBMUJFWSA-N 287.359 3.286 0 50 CGAA COc1cccc(OC)c1-c1nccn1C1(C2CC2)CC1 1857666246 XJOFMSTZAGTHDY-UHFFFAOYSA-N 284.359 3.466 0 50 CGAA O=C(NCC1(c2ccccc2)CCOCC1)c1ccccc1 319526 PLDHIYODLWEJMI-UHFFFAOYSA-N 295.382 3.165 0 50 CGAA CC(C)(C(=O)NCCc1ccsc1)c1ccc(O)cc1 253407720 ILRLHARQXZZCIQ-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA C[C@H](N)c1ccc(-c2nc([C@@H]3CCO[C@H](C)C3)no2)cc1 841827763 RPDJYTKQYVZVOU-UHIISALHSA-N 287.363 3.039 0 50 CGAA S=C(Nc1cccnc1)NC1CCCCCCC1 111884 BLULYEXQUGBDBW-UHFFFAOYSA-N 263.410 3.481 0 50 CGAA COc1ccc(C(=O)Oc2cccc3cccnc23)cc1 293667 IBTFWIKVTOHVTM-UHFFFAOYSA-N 279.295 3.463 0 50 CGAA O=C(O)c1ccc(NC(=O)[C@@H]2C[C@@H]2Cc2ccccc2)cc1 833318545 JPZIDWBLNJESJC-GOEBONIOSA-N 295.338 3.202 0 50 CGAA N=C1C=C([C@H]2CCCN(Cc3ccccc3)C2)N=N1 2333053104 NLHVTHSTRPLQKG-ZDUSSCGKSA-N 254.337 3.226 0 50 CGAA COc1ccc(NC(=O)CCc2ccccc2)cc1 112725 JDXWZGXJTQCYCS-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA COc1ccc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1OC 137264 FHRNTOHDQRGUJG-AAEUAGOBSA-N 277.364 3.012 0 50 CGAA COc1ccc(NC(=O)c2cccc(F)c2)cc1OC 209609 GNQDYYCWJUTZFW-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CSc1ccc(S(=O)(=O)NC2CCCCC2)cc1 312127 JOFUTZDYSFRUFM-UHFFFAOYSA-N 285.434 3.020 0 50 CGAA COc1cc(SC)ccc1C(=O)N1CCC[C@@H](C)C1 373162 JVFMMAIMHHHKEZ-LLVKDONJSA-N 279.405 3.289 0 50 CGAA O=C1NC(=O)c2c1cc1ccccc1c2-c1ccccc1 431604 LNILOIUZSRZYFQ-UHFFFAOYSA-N 273.291 3.390 0 50 CGAA CC1=NN(C(=O)Nc2ccccc2)[C@](O)(c2ccccc2)C1 432402 PDPXDNKUGXMBIG-QGZVFWFLSA-N 295.342 3.145 0 50 CGAA Cc1cccc(OCC(=O)NC2C3CC4CC(C3)CC2C4)c1 449553 LDCAIULLFLGEJR-UHFFFAOYSA-N 299.414 3.315 0 50 CGAA O=C(NC(=S)N1CCCc2ccccc21)C1CCCC1 528289 JZOAAWXWQCEJQI-UHFFFAOYSA-N 288.416 3.031 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2cccc(OC)c2)cc1 620728 PURXKRGOYCALQS-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA COc1ccccc1OCCCn1c(=O)oc2ccccc21 2887781 UYDYUTAFIGQNOQ-UHFFFAOYSA-N 299.326 3.072 0 50 CGAA C[C@H]1CN(C(=O)c2ccccc2)CC[C@@]1(O)c1ccccc1 4020054 OBXRFKPKYFRMIE-KXBFYZLASA-N 295.382 3.056 0 50 CGAA O=C(NC1CCCCCC1)C(=O)c1c[nH]c2ccccc12 4163137 CADKNVQCGGQBNT-UHFFFAOYSA-N 284.359 3.190 0 50 CGAA Cc1ccc(NC(=O)c2ccco2)c(NC(=O)C(C)C)c1 4841743 UKCLSVCLVNMWPD-UHFFFAOYSA-N 286.331 3.435 0 50 CGAA CCCc1nnc(CSc2nc3ccccc3o2)o1 4943080 MYXMNDPZJFIKFB-UHFFFAOYSA-N 275.333 3.456 0 50 CGAA O=C1NC2(CCCCCC2)NN1c1ccc(Cl)cc1 9024297 FUKDGTBNWJAPSQ-UHFFFAOYSA-N 279.771 3.425 0 50 CGAA CC1=C[C@H](C)[C@H]2CO[C@H](c3ccc[n+](C)c3)[C@H]1[C@@H]2C 100568339 JHAJBRWIERGXKC-WRCBOWBKSA-N 258.385 3.047 0 50 CGAA CCOc1ccccc1-c1nc(Cc2ccccc2)n[nH]1 65507196 PQICTZNPTNKPHC-UHFFFAOYSA-N 279.343 3.461 0 50 CGAA C/C=C(\C)CN1CCO[C@H](Cc2ccc(F)cc2)C1 65395687 HLAOUTDSJJWHGH-JUNHHFQASA-N 263.356 3.035 0 50 CGAA CC[C@@H](C)N(Cc1ccsc1)C(=O)Cn1ccnc1C 65398364 GYEKUVFXKSKEKF-GFCCVEGCSA-N 291.420 3.080 0 50 CGAA O=C(c1ccc(Cl)cc1)c1cnc2ccccn12 1397785 LIKJWOAKPRERHV-UHFFFAOYSA-N 256.692 3.219 0 50 CGAA C[C@H]1CCc2onc(C(=O)Nc3ccc(Cl)cn3)c2C1 2805542 UAYYGFHGLPMADQ-QMMMGPOBSA-N 291.738 3.100 0 50 CGAA COc1ccc(F)c(F)c1CN(C)CCC1(O)CCCC1 215190077 GIOHFOSUNMEZKQ-UHFFFAOYSA-N 299.361 3.100 0 50 CGAA CSCCC(=O)N1CCC(Oc2ccccc2C)CC1 77356365 DJVPDJANCFDWNB-UHFFFAOYSA-N 293.432 3.118 0 50 CGAA CN(Cc1cccc2[nH]ccc12)Cc1cnc2ccccn12 215702135 RROOUSCBEYOFSE-UHFFFAOYSA-N 290.370 3.448 0 50 CGAA O=C(Nc1cccc2ncccc12)c1ncoc1C1CC1 338533102 IVYPEFMAWBDHMH-UHFFFAOYSA-N 279.299 3.353 0 50 CGAA CCOc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1 72117849 UOITVUCSADWBOX-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA Fc1ccccc1C1(N[C@H]2CCC23CCOCC3)CC1 367074444 YADWKTREGZMANE-HNNXBMFYSA-N 275.367 3.364 0 50 CGAA O=C(Nc1cc(C2CC2)[nH]n1)c1cc2cccc(F)c2o1 608354789 QKKHHTOAHILQQK-UHFFFAOYSA-N 285.278 3.425 0 50 CGAA CSCCNC(=O)[C@]1(c2ccccc2)CC12CCCC2 426488034 OMUQYCCZVLKDEU-QGZVFWFLSA-N 289.444 3.368 0 50 CGAA O=C1c2ccncc2[C@H](O)N1c1c(Cl)cccc1Cl 95628623 KIWHDIYRJPWJOA-ZDUSSCGKSA-N 295.125 3.040 0 50 CGAA Cn1cccc1CN[C@H](c1ccccc1)C1(CO)CCC1 293894764 KQHVQBXRJHAIIP-QGZVFWFLSA-N 284.403 3.019 0 50 CGAA Cc1ccc(Cl)cc1-c1nc([C@@H]2CCOC2)no1 96140066 ZJZMXONYUZKKOG-SECBINFHSA-N 264.712 3.202 0 50 CGAA COc1ccc(O[C@H](C)c2cnc3ccccn23)cc1 1225250751 NEPFRTZHTRMEEJ-GFCCVEGCSA-N 268.316 3.483 0 50 CGAA CC(F)(F)COc1c(Br)cccc1C=O 585662094 CNCDZJZIPNWBMU-UHFFFAOYSA-N 279.080 3.296 0 50 CGAA Oc1cccc(-c2nc(O)c3c4c(sc3n2)CCCC4)n1 585137453 ZVYJPEQVRPLJES-UHFFFAOYSA-N 299.355 3.043 0 50 CGAA CO[C@H]1CCN(C(=O)CCCc2ccc(C(C)C)cc2)C1 584885764 BGGFBPDORKDEBB-KRWDZBQOSA-N 289.419 3.380 0 50 CGAA CC(C)(C)n1ncnc1-c1cccc(-c2cn[nH]c2)c1 952990941 YHCAFFBDLZOLNY-UHFFFAOYSA-N 267.336 3.090 0 50 CGAA CC(C)n1nccc1NC(=O)c1cccc([C@@H]2CCOC2)c1 270455611 CBNQMMSMGNZEKS-OAHLLOKOSA-N 299.374 3.220 0 50 CGAA Cc1ccc(CSCCNC(=O)C2=CCCCO2)cc1 170642016 FEIDCVMFYGLRBT-UHFFFAOYSA-N 291.416 3.039 0 50 CGAA c1ccc(CCCCNC2CSCCSC2)cc1 1506420518 HGFWFNMVWGUGED-UHFFFAOYSA-N 281.490 3.448 0 50 CGAA Cc1noc(NC(=O)c2cc[nH]c2)c1-c1ccccc1 1506407745 XXWVZIICLCKTHJ-UHFFFAOYSA-N 267.288 3.230 0 50 CGAA CCCN1CCC[C@H](Nc2nnc(C)c3ccccc23)C1 1529134215 PTJOCDSBIKZJKR-AWEZNQCLSA-N 284.407 3.225 0 50 CGAA CC1=CC2(CCN(Cc3ccc(C)o3)CC2)OCC1 1704300442 VNKUOCZRSCLUCD-UHFFFAOYSA-N 261.365 3.289 0 50 CGAA O=C(O)c1ccc2cccc(I)c2c1 238661607 YHJSZTVYBQXYDT-UHFFFAOYSA-N 298.079 3.143 0 50 CGAA CCC1(NC(=O)CCc2ccc(C)s2)CCOCC1 362121882 HNYDIBANRDTYPH-UHFFFAOYSA-N 281.421 3.065 0 50 CGAA COc1cccc(NS(=O)(=O)c2ccc(C)cc2C)c1 5598790 NOJQZYSDJXKHOV-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2c(F)cccc2F)c1 16576961 GPCGTAVFRUSRSU-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA Cc1nc(-c2cccnc2)sc1C(=O)N1CCCCC1 16651483 BTQNMVBLSWEFDK-UHFFFAOYSA-N 287.388 3.140 0 50 CGAA Cc1cccc(OCCCCCCN2CCOCC2)c1 19595475 MYCVJEWAYSDCMD-UHFFFAOYSA-N 277.408 3.266 0 50 CGAA Cc1ccc(C)c(N[C@H](CC(=O)c2ccccc2)C(=O)O)c1 194161 URGWRNBCRBUWRI-MRXNPFEDSA-N 297.354 3.442 0 50 CGAA Cc1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1 311411 XRYPNKZQWDVXIU-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CC(C)(C)OC(=O)NCc1ccc2c(c1)CCCC2=O 950757330 UXHXLQQXSWAGPW-UHFFFAOYSA-N 275.348 3.230 0 50 CGAA Cc1cc(NC(=O)N[C@@H](C)c2csc(C3CC3)n2)on1 1875257996 NKPSNJZLBZCKCV-QMMMGPOBSA-N 292.364 3.200 0 50 CGAA c1cc(Cc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)ccn1 1875384159 DBVKVVYHWMFORN-GHTZIAJQSA-N 294.398 3.145 0 50 CGAA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1ccc(Cl)cc1 100059483 GKNXOIQWUMCVKG-TXFQPVFDSA-N 287.746 3.042 0 50 CGAA CCS[C@@H]1CCC[C@@H]1NCc1nc(C(C)(C)C)no1 348483063 YHHISGQMSQJYKV-WDEREUQCSA-N 283.441 3.131 0 50 CGAA CCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O 54310 KZVAPHZJHSDVOC-UHFFFAOYSA-N 253.342 3.117 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C)c1 102407 GJLANHPGETZHCD-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA O=c1[nH]c2ccccc2n1Cc1ccccc1Cl 104743 OFDCITQYEIWQPO-UHFFFAOYSA-N 258.708 3.031 0 50 CGAA Cn1c(Cl)cnc1[C@@H]1CC(=O)c2cc(Cl)ccc2O1 138726 BQUMGFRLVADWIE-NSHDSACASA-N 297.141 3.433 0 50 CGAA CCN1CCC(N2CC=C(c3ccc(F)cc3)CC2)CC1 213428 BQUPGDKEBUONLI-UHFFFAOYSA-N 288.410 3.399 0 50 CGAA Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O)c1C 227461 OCMAKLGELUOABW-UHFFFAOYSA-N 255.339 3.048 0 50 CGAA O=Cc1cc(Br)c(Br)s1 325339 CHRAVDVWAPGZOY-UHFFFAOYSA-N 269.945 3.086 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(F)c1 373330 XJLKOVUZFWZAMU-LLVKDONJSA-N 259.280 3.232 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@@H]1c1ccccc1 484220 MTOIKAJNJMTETH-KGLIPLIRSA-N 281.311 3.158 0 50 CGAA c1cnc2cc(Oc3ccc4nccnc4c3)ccc2n1 613263 JAFJXXPABSHVAQ-UHFFFAOYSA-N 274.283 3.365 0 50 CGAA Cc1ccc(CNC(=O)[C@H](C)Oc2cccc(C)c2)cc1 1002028 CLOMVOKRMKOVDP-HNNXBMFYSA-N 283.371 3.387 0 50 CGAA CCOC(=O)c1ccc(OC(=O)c2cccs2)cc1 1504864 ACCAFTQNVREHLH-UHFFFAOYSA-N 276.313 3.144 0 50 CGAA CC[C@@H](C)[C@@H](C(=O)NCCSC)c1ccccc1 2159911 YZFTWMHPDXHCPE-TZMCWYRMSA-N 265.422 3.296 0 50 CGAA CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C 2532519 YWRLBGSTYHJMRY-UHFFFAOYSA-N 264.712 3.011 0 50 CGAA CCCCc1nnc(NC(=O)Cc2ccccc2)s1 2898257 SNVNSYLDTDHWKE-UHFFFAOYSA-N 275.377 3.062 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCCCC1 3864478 UGFKGDCZWPHAQX-BRSBDYLESA-N 297.483 3.311 0 50 CGAA biogenic C[C@@H]1CCCCN1C(=O)c1cc(-c2ccccc2O)on1 3908541 BLSROVLPXULTKS-LLVKDONJSA-N 286.331 3.062 0 50 CGAA c1ccc(N2CCC[C@H]2c2nc([C@H]3CCCO3)no2)cc1 350164361 VNQYJMIBUVPRDQ-UONOGXRCSA-N 285.347 3.263 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2F)cc1C 9140037 NVCSUTXIVLVGKK-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA COc1ccc2nc(NCCCn3ccnc3)cc(C)c2c1 23634735 BCCYGYHROITCRR-UHFFFAOYSA-N 296.374 3.251 0 50 CGAA CO[C@H](C)c1cccc(-c2cnc(-n3cnnc3)c(C)c2)c1 67804970 NLCLHDNTWYSOKM-CYBMUJFWSA-N 294.358 3.345 0 50 CGAA CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1 67964897 BGWCZNFXDGJWQB-UHFFFAOYSA-N 264.332 3.405 0 50 CGAA FC1(F)CCN(Cc2cncc(Br)c2)CC1 404773656 RDTTUYGFACIXJD-UHFFFAOYSA-N 291.139 3.075 0 50 CGAA NCCCCNc1c2c(nc3ccccc13)CCCC2 29047173 IRDRWZMLBBBOJK-UHFFFAOYSA-N 269.392 3.264 0 50 CGAA c1ccc(-n2cncn2)c(CNC2CCCCCC2)c1 65420063 IVZOPUKTTRMPRJ-UHFFFAOYSA-N 270.380 3.080 0 50 CGAA BrC1(Br)[C@H]2CC=CC[C@H]21 66308975 AWKRIXVNHXXYBN-OLQVQODUSA-N 251.949 3.069 0 50 CGAA CC(C)(C)NC(=O)N1CCC[C@H](Nc2ccccc2)C1 122999341 PHKUREYZQONGFF-AWEZNQCLSA-N 275.396 3.071 0 50 CGAA CCC1(CC)[C@@H](N(C)c2nnc(C(F)F)o2)C[C@H]1OC 330359611 WFOOOKJKJKCIAB-DTWKUNHWSA-N 289.326 3.037 0 50 CGAA CC[C@](C)(CO)NCc1cc2ccccc2cc1OC 449220149 PMKDYDSZGLQAJT-QGZVFWFLSA-N 273.376 3.099 0 50 CGAA O[C@@H]1CCN(Cc2ccc3c[nH]nc3c2)Cc2ccccc21 371871269 YQPCWHONEPWZPF-GOSISDBHSA-N 293.370 3.002 0 50 CGAA Cc1cccc([C@H](C)C(=O)O[C@H]2CCSC2)c1 124606657 GIHSSIGBTOLASF-AAEUAGOBSA-N 250.363 3.147 0 50 CGAA CN(C)c1ccc(Cl)cc1NC(=O)[C@@H]1CC1(C)C 337622535 BEOYHRSBQRILDO-JTQLQIEISA-N 266.772 3.391 0 50 CGAA CC(=O)NCc1cccc(Cc2ccc(F)cc2)c1 82086871 YNCOTANUKNNWET-UHFFFAOYSA-N 257.308 3.053 0 50 CGAA Cc1ccc(CNCCCNCc2ccc(F)cc2)cc1 45796177 FLAMFYANYJOOLP-UHFFFAOYSA-N 286.394 3.404 0 50 CGAA C[C@H]1CCN2c3ccccc3CC3(C(=O)CCCC3=O)[C@H]2C1 248342339 XVGAZAVZCNSFAA-XJKSGUPXSA-N 297.398 3.156 0 50 CGAA CCCC[C@H]1CCCN1C(=O)NCc1ccc(O)cc1 534654368 NHFVVGDWMBAJSC-AWEZNQCLSA-N 276.380 3.256 0 50 CGAA C1CCC2(CC1)C[C@@H](N[C@H]1CCCSC1)CCO2 167469909 XSBWOHONZAQMMA-KBPBESRZSA-N 269.454 3.354 0 50 CGAA CCc1c(C)nn(-c2ncnc3ccsc23)c1C 634594972 MMTBOXHHGZMWGU-UHFFFAOYSA-N 258.350 3.056 0 50 CGAA CC(C)O[C@@H]1CCN(Cc2cc3ccccc3n2C)C1 639282180 OAJDJGDLXDVFNR-MRXNPFEDSA-N 272.392 3.178 0 50 CGAA CN(C)c1ncccc1CNCc1cccc(Cl)c1F 195539382 VSLOXAZCVQYLMQ-UHFFFAOYSA-N 293.773 3.230 0 50 CGAA Cc1nc(NCc2ccncc2)c2ccsc2n1 1875322463 ULLJLVIGFVUSCS-UHFFFAOYSA-N 256.334 3.007 0 50 CGAA Cc1ccc(-c2cc(OC(F)(F)F)ccc2O)nn1 1250521304 KWNXVFFSDDARJP-UHFFFAOYSA-N 270.210 3.056 0 50 CGAA Cc1nnc(N2CC[C@@H](N3CCCCC3)C2)c2ccccc12 1506425891 SISPUPPCVMMQHG-OAHLLOKOSA-N 296.418 3.003 0 50 CGAA O=C(/C=C/c1ccccc1Cl)NCc1ccco1 64078 FBJRREFDCCSERP-BQYQJAHWSA-N 261.708 3.263 0 50 CGAA CCCc1cnc(C)nc1NCc1ccccc1CN(C)C 1529173571 MEUIGEBRJKFQSM-UHFFFAOYSA-N 298.434 3.411 0 50 CGAA Cc1nc(N2CCC[C@@]3(CCC[C@H]3O)C2)ccc1Cl 1704307514 ILLYGPFMBORNRF-HIFRSBDPSA-N 280.799 3.175 0 50 CGAA CC(=O)c1cnc(N2CC3C[C@H]4CC2C[C@@H](C3)C4)nc1C 1704315913 QSHITGAGEDENNC-DGKWVBSXSA-N 285.391 3.003 0 50 CGAA CCc1ccc([C@H](C)NC(=O)c2cccnc2)cc1 6742439 VWLHGSQCQUJAGT-LBPRGKRZSA-N 254.333 3.135 0 50 CGAA COc1ccc(CNCCc2ccccc2F)c(OC)c1 19720589 BDIVPIAMPKWPBO-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA Cc1ccc(-c2nccn2CCC(C)(C)O)c(F)c1F 1857712983 QAOFMZKQYYMWRT-UHFFFAOYSA-N 280.318 3.298 0 50 CGAA CC(=O)Nc1ccccc1-c1cccc(C(=O)O)c1 16947595 VFGSKBFJJVRRQN-UHFFFAOYSA-N 255.273 3.010 0 50 CGAA in-vitro Cn1ncc(Nc2ncnc3sccc23)c1C1CC1 770126877 HVXKXCRLLMQVAU-UHFFFAOYSA-N 271.349 3.046 0 50 CGAA COc1ccc([C@H](NC(=O)NC2(C)CCC2)C2CC2)cc1 158448209 PYNCSFYKDPEVEK-OAHLLOKOSA-N 288.391 3.388 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)NC1CCCC1 2764288 HAOISYGTCHOBFE-JTQLQIEISA-N 267.756 3.166 0 50 CGAA CC(C)CCCCN1CC2CC1(CCC(=O)O)C2 1875288852 GWVYYJYNVFCDKD-UHFFFAOYSA-N 253.386 3.142 0 50 CGAA c1ccc2c(c1)SC[C@@H]2N[C@@H]1CCN2CCC[C@H]2C1 250869444 YILNUZLPDPPEAS-IPYPFGDCSA-N 274.433 3.050 0 50 CGAA Cc1nc(C)c(CN(CC(F)(F)F)C2CC2)s1 253393700 CRMSNADXHUNXBX-UHFFFAOYSA-N 264.316 3.287 0 50 CGAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 29589 KQLDPPYBCFCIJC-GFCCVEGCSA-N 287.812 3.293 0 50 CGAA CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C 47067 DCMOOVZANVKOKC-UHFFFAOYSA-N 271.316 3.191 0 50 CGAA CC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 67484 HCEPIRHGFPRDGG-UHFFFAOYSA-N 257.072 3.302 0 50 CGAA Nc1cccc(NC(=O)c2ccccc2Br)c1 280658 GTWWHWTYWCJNOY-UHFFFAOYSA-N 291.148 3.284 0 50 CGAA O=C(NCc1ccccc1)C1(c2ccccc2)CCOCC1 319500 AZXIGBXWUITEGE-UHFFFAOYSA-N 295.382 3.051 0 50 CGAA biogenic Cc1nc2ccc(F)cc2cc1C(=O)NCc1ccco1 347149 CYAWMTXYHARCEQ-UHFFFAOYSA-N 284.290 3.205 0 50 CGAA Cc1cccnc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 475928 LWYJFYXATZICKA-LLVKDONJSA-N 290.750 3.449 0 50 CGAA S=C(NCc1ccc(Cl)cc1)NC1CCCC1 467873 UMYCCMAVCPMWSX-UHFFFAOYSA-N 268.813 3.247 0 50 CGAA COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)c(C)c1C 758952 RFEIBZXVSJHQEB-SZMVWBNQSA-N 289.419 3.268 0 50 CGAA Cc1ccnc(NC(=O)CSc2ccccc2)c1 860359 QUYKGSZZMQQBQR-UHFFFAOYSA-N 258.346 3.121 0 50 CGAA C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 1070519 CHZIBWZOZWBSAG-GXFFZTMASA-N 287.812 3.197 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 1514051 CUDQWBOIFZQZIO-ZDUSSCGKSA-N 296.370 3.467 0 50 CGAA FC(F)(F)c1nc(N2CCCC2)nc2c1CCCCC2 2241867 SMAKAPJKOOSPCG-UHFFFAOYSA-N 285.313 3.365 0 50 CGAA O=C(O)Cc1cc(C(F)(F)F)ccc1C(F)(F)F 2379622 AWTNYFICBCCTBY-UHFFFAOYSA-N 272.144 3.351 0 50 CGAA COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1 2648549 IVPFPQXQQLRYFS-UHFFFAOYSA-N 281.233 3.365 0 50 CGAA O=C(COc1ccc2c(c1)CCC2)N1CCc2ccccc21 3494341 HZDUGBHIIHKUQT-UHFFFAOYSA-N 293.366 3.143 0 50 CGAA CCc1ccc(NC(=O)c2ccc3c(c2)nnn3CC)cc1 8600068 POTWHUJUYSNEMZ-UHFFFAOYSA-N 294.358 3.266 0 50 CGAA CC(C)COc1ccccc1NC(=O)c1ccncc1 8722989 DNDXGENCFDZRDB-UHFFFAOYSA-N 270.332 3.369 0 50 CGAA O=C(/C=C/c1ccnc2ccccc12)NCc1ccco1 117559179 BIDSYQHWNLHKKE-BQYQJAHWSA-N 278.311 3.157 0 50 CGAA CC1(C)C[C@@]2(C)CC=C[C@]23[C@@H]1C=C[C@]3(O)CCCCO 101140627 IONJARUIVQJJDW-DDBAPUKQSA-N 276.420 3.449 0 50 CGAA C[C@@H](CO)CN(CCc1ccccc1)Cc1ccccc1 55413698 WDJQTFKZTVJSEC-QGZVFWFLSA-N 283.415 3.360 0 50 CGAA CCc1nc(Cc2nc(C3CCCC3)no2)cs1 171794634 OUEJAVGDTKGEDY-UHFFFAOYSA-N 263.366 3.337 0 50 CGAA Cc1ccsc1-c1noc([C@H]2CCc3nccn3C2)n1 350428394 GVXKHSDHESOZRB-JTQLQIEISA-N 286.360 3.033 0 50 CGAA CCOC(=O)[C@H](Cc1c(F)cccc1Cl)c1ccno1 4091943 DQKGUXBCTGZBCX-SNVBAGLBSA-N 297.713 3.357 0 50 CGAA Cc1ccc(CN2CCC(OCc3cccnc3)CC2)o1 72168919 AISZXWMCHVMFSX-UHFFFAOYSA-N 286.375 3.164 0 50 CGAA Cc1ncsc1-c1nc(COCc2ccccc2)no1 356432926 VAKJFVNRAUWDDH-UHFFFAOYSA-N 287.344 3.218 0 50 CGAA COc1ccccc1C(C)(C)NCc1ccc(CO)cc1 253426595 YVGCTFHGOMVRMV-UHFFFAOYSA-N 285.387 3.212 0 50 CGAA c1cncc(Oc2ccccc2NC[C@@H]2CCOC2)c1 32558319 NDOWVVOHEHWLTO-ZDUSSCGKSA-N 270.332 3.322 0 50 CGAA C[C@@H](c1ccncn1)N(C)C(=O)c1ccc(F)cc1Cl 219856419 DIJISYZWAUTGSE-VIFPVBQESA-N 293.729 3.102 0 50 CGAA CC1(C(=O)NCc2nnc(C3CC3)s2)CCCCCC1 334046001 QDAUFVGGHRWVPL-UHFFFAOYSA-N 293.436 3.392 0 50 CGAA CN(Cc1ccc2ccn(C)c2c1)C[C@H]1CCCCO1 216428717 JNRMQSJTVNSMRU-MRXNPFEDSA-N 272.392 3.179 0 50 CGAA C[C@H](NCCc1ccc2[nH]ccc2c1)[C@]1(C)CCCO1 239762113 CKVPOQIRZSLGGB-GUYCJALGSA-N 272.392 3.258 0 50 CGAA COc1cc(OC)cc([C@H]2CCN(C3CCC3)C2)c1 179583540 LFPIRUBMYZTWNQ-LBPRGKRZSA-N 261.365 3.046 0 50 CGAA CSC[C@@H]1CCCN(c2ncnc3cc(F)ccc23)C1 95368232 UVKVYIHPAYSPAQ-LLVKDONJSA-N 291.395 3.348 0 50 CGAA CC(C)(C)c1cc(CN2CCC3(CCOCC3)CC2)n[nH]1 97698846 MCOLZQCPQJQLRX-UHFFFAOYSA-N 291.439 3.100 0 50 CGAA OCC[C@H]1CCCN1Cc1cccc(OC2CCCC2)c1 97743389 AABQBUNFYDJPBT-MRXNPFEDSA-N 289.419 3.355 0 50 CGAA CO[C@H]1CC[C@H](NC(=O)Cc2cccc3ccccc23)CC1 243893350 AQDXUJFCNAFTIS-QAQDUYKDSA-N 297.398 3.456 0 50 CGAA CCc1ocnc1C(=O)Nc1ccc(N(C)C)c(Cl)c1 265806690 OQPYEYUQSJQSIT-UHFFFAOYSA-N 293.754 3.209 0 50 CGAA CC1(C)C[C@]1(C(=O)NCc1cscn1)c1cccs1 534647306 IHPRJIFLQYPVMQ-CQSZACIVSA-N 292.429 3.189 0 50 CGAA CCn1ncc(C)c1NC(=O)CCCc1cccs1 618445966 IRGALQUJIQAUTC-UHFFFAOYSA-N 277.393 3.234 0 50 CGAA Cc1ccc(NC(=O)Nc2ccn(C(C)C)n2)cc1 279954990 IEMSQBWUDCBZGY-UHFFFAOYSA-N 258.325 3.416 0 50 CGAA CN(Cc1cccc(OCCCN)c1)C1CCCCC1 299796837 PWACRCQWDLJYGB-UHFFFAOYSA-N 276.424 3.179 0 50 CGAA O=c1c2c(Cl)ccc(Cl)c2ncn1Cc1ccoc1 825529288 VKGMYVMUYAPHJW-UHFFFAOYSA-N 295.125 3.345 0 50 CGAA N=c1ccc(Br)c(-c2ccc(F)cc2)[nH]1 585672495 PMXOSAKBCSEPDN-UHFFFAOYSA-N 267.101 3.063 0 50 CGAA COc1cccc2c(OCc3nc(C)c(C)o3)ccnc12 170087474 HDAKPCBHSWTZNH-UHFFFAOYSA-N 284.315 3.427 0 50 CGAA Oc1ccc(CNc2ccc(-n3ccnc3)c(F)c2)cc1 170604371 CFDMRBWZDCBXBL-UHFFFAOYSA-N 283.306 3.329 0 50 CGAA COCCC1(CNCc2cncc(C)c2)CCCCC1 189367818 XJQLHSBALFZOBU-UHFFFAOYSA-N 276.424 3.467 0 50 CGAA S=C(Nc1ccc2c(c1)OCCO2)NC1CCCCC1 610795 MJHOSBQDLGZMQW-UHFFFAOYSA-N 292.404 3.077 0 50 CGAA C[C@H](CCc1ccccc1)NC1CSCCSC1 1506427458 LRZWRMQQEWIMSN-CYBMUJFWSA-N 281.490 3.446 0 50 CGAA CC(C)C(=O)N1CCC[C@H](Nc2nccc3ccccc23)C1 1529144112 LWGKSFXCZRGBHQ-HNNXBMFYSA-N 297.402 3.294 0 50 CGAA Cc1csc2nc(C=Cc3cncs3)nc(O)c12 1857532963 LETIKJYXLDZXPD-UHFFFAOYSA-N 275.358 3.332 0 50 CGAA C[C@@H]1CC[C@@H](C)N1Cc1nc(-c2ccsc2)no1 123399847 RVRVFHWOJGHMKO-NXEZZACHSA-N 263.366 3.171 0 50 CGAA CSCc1cnc(CNc2cc(N(C)C)ccn2)s1 590188599 ZSTRFMOTGFVZHM-UHFFFAOYSA-N 294.449 3.079 0 50 CGAA FC(F)(F)CCc1nnc2n1C[C@@H](c1ccccc1)C2 1775981286 CMLCZYMSYBRCNV-NSHDSACASA-N 281.281 3.113 0 50 CGAA C[C@]1(C2CC2)Cc2nnc(Cc3c[nH]c4ccccc34)n2C1 1775981950 ZCHQQHGXSPBKNG-SFHVURJKSA-N 292.386 3.323 0 50 CGAA Clc1ccc(CN2CCN(C3CCCC3)CC2)cc1 19789076 MBIPLPFAVSXGPZ-UHFFFAOYSA-N 278.827 3.400 0 50 CGAA O=C(Nc1cccnc1)c1ccc(Cl)cc1F 12522426 PDJOXUGDFGYVJS-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA COc1ccccc1CNC(=O)c1csc(C)c1C 13327542 VYCAKHDGWDYJJM-UHFFFAOYSA-N 275.373 3.304 0 50 CGAA C[C@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1 13744762 UOIKIELIXQPQLF-VIFPVBQESA-N 255.720 3.351 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)NC(C)C)cc(C)c1Cl 14398963 WVLBJUTWOZNZOX-NSHDSACASA-N 269.772 3.249 0 50 CGAA CC[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O 19787671 QYJWAEMPQZQWEL-ZDUSSCGKSA-N 285.347 3.300 0 50 CGAA CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1O 2536862 BLHXTUCOFJOMCR-UXBLZVDNSA-N 281.358 3.120 0 50 CGAA NC(=O)/C=C/c1cccc(OCc2ccccc2Cl)c1 226339032 YEEUDBJBHZXVPA-CMDGGOBGSA-N 287.746 3.418 0 50 CGAA CC[C@@H](Oc1ccc(OC)cc1)C(=O)NC1CCCCC1 11636940 RBMLHPIOJKKYQK-MRXNPFEDSA-N 291.391 3.302 0 50 CGAA CC(C)[C@@H](CC(=O)Nc1cnoc1)c1ccccc1 590672368 HEUQENFWWBBJBS-CQSZACIVSA-N 258.321 3.443 0 50 CGAA Cc1nc(-c2cccc(CO)c2)c2ccccc2n1 96132169 OPRNNIIWASRERU-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA COc1ccccc1N1CCN(Cc2ccsc2)CC1 55544017 WYWZGBZCYGPUTL-UHFFFAOYSA-N 288.416 3.079 0 50 CGAA COC(=O)[C@@H]1C[C@H]1COc1ccc(Oc2ccncc2)cc1 2325788047 JDZIILITVSVOPB-BLLLJJGKSA-N 299.326 3.062 0 50 CGAA Fc1cccc(Cn2cc(Cc3ccccc3)nn2)c1 2325839930 JPYATDPOPAHJMR-UHFFFAOYSA-N 267.307 3.056 0 50 CGAA Cc1ccccc1[C@H](C)NC1=NC[C@H]2CC[C@@H](C)CN12 2325863714 UOBJFKDTGJRHFG-VHDGCEQUSA-N 271.408 3.116 0 50 CGAA Cc1cc2nc3c(nc2cc1C)-c1ccccc1C3=O 90620 NJWXWXXEFOAELR-UHFFFAOYSA-N 260.296 3.458 0 50 CGAA CCOc1ccccc1NC(=O)c1ccccc1F 281146 USJIWHSXJBOSRR-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1ccc(O)c(NC(=S)NC(=O)C2CCCCC2)c1 358933 JGADEKJFUAPDHT-UHFFFAOYSA-N 292.404 3.094 0 50 CGAA O=C(Cc1ccccc1)NCCc1cccc(Cl)c1 376292 KZWYBZUSQABTBA-UHFFFAOYSA-N 273.763 3.241 0 50 CGAA O=C(NCc1ccccc1Cl)C(Cl)(Cl)Cl 457951 QWFARZXRRPMCNE-UHFFFAOYSA-N 286.973 3.326 0 50 CGAA Ic1ccc([C@@H]2CCCCN2)cc1 2582619 ABSDQHSIOHGGIG-NSHDSACASA-N 287.144 3.106 0 50 CGAA O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1 1063041 XXDAXGKPCUCYLG-UHFFFAOYSA-N 256.232 3.305 0 50 CGAA biogenic Cc1ccccc1OCCOc1cccc(C=O)c1 2999539 SAVUJGRYPGZXAV-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA CCOc1ccccc1CN1CCC(N2CCCC2)CC1 4745778 CFTULVCEAKZFAT-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA CCC(C)(C)NS(=O)(=O)c1ccc2ccccc2c1 6728970 RJPHKLVJLPFMBD-UHFFFAOYSA-N 277.389 3.307 0 50 CGAA CC[C@H](C)N(Cc1ccncc1)Cc1ccc(OC)nc1 55576478 XBFNODGJMUCOBM-AWEZNQCLSA-N 285.391 3.286 0 50 CGAA Fc1ccc(-c2nccn2CCc2nccs2)cc1 67956030 OXPGOPVJDONSAO-UHFFFAOYSA-N 273.336 3.388 0 50 CGAA CCN1CCC[C@H]1[C@H]1CCCN1C(=O)CC1CCCC1 249684749 FBYPWFBDWMIOBU-JKSUJKDBSA-N 278.440 3.042 0 50 CGAA Cc1ccc(CN(C)C(=O)CCN2CCC[C@H](C)C2)cc1 20599119 MRPZOOWJOJOOBX-INIZCTEOSA-N 288.435 3.075 0 50 CGAA Cn1nc(C2CCCCC2)cc1NC(=O)c1cccc(N)c1 178617740 KHUAMRNQZKVQPO-UHFFFAOYSA-N 298.390 3.302 0 50 CGAA CCOc1c(F)cccc1-c1nc(-c2ccccn2)no1 348884977 GKFIZLHBPSCUBA-UHFFFAOYSA-N 285.278 3.336 0 50 CGAA CC(C)Oc1ccc(I)cc1F 40571628 MSXMCEPVTRLKGR-UHFFFAOYSA-N 280.080 3.218 0 50 CGAA C[C@H](c1ccccc1Cl)N1Cc2ncccc2C1=O 65394391 WSDKRNRECUQGQA-SNVBAGLBSA-N 272.735 3.452 0 50 CGAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccco1 2761073 ZNDDJCIRUUAXFI-UHFFFAOYSA-N 295.342 3.394 0 50 CGAA COc1ccccc1-c1ccc(NC[C@@]2(C)CCCO2)nn1 71762747 LIOUAPZVXGVVSH-QGZVFWFLSA-N 299.374 3.133 0 50 CGAA CCO[C@@H](CC)CNc1cc(C(C)C)nc2cc(C)nn12 72459051 NQKMABAWEUORCP-ZDUSSCGKSA-N 290.411 3.388 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2NC(=O)c1ccoc1C 219314640 XAVYJGYGTLYEMM-LLVKDONJSA-N 276.361 3.160 0 50 CGAA COc1ccc(-c2cnn(-c3ccc(F)cc3)c2N)cc1 215852531 FGPULFZJPVAQAW-UHFFFAOYSA-N 283.306 3.269 0 50 CGAA FC(F)(F)c1ccc(N2CC(c3ccncc3)C2)nc1 71762806 RFBQGWXUPYSBKW-UHFFFAOYSA-N 279.265 3.099 0 50 CGAA CC1=CCC[C@@H](C)[C@@H]1CN[C@@H]1CC[C@H](C(=N)O)C1 333501589 CQMAVHFMKJFSRZ-XJFOESAGSA-N 250.386 3.272 0 50 CGAA CSc1cccc(CN(C)[C@@H]2CCCC[C@@H]2O)c1 216204310 YBBBQCAJEVLUFR-CABCVRRESA-N 265.422 3.144 0 50 CGAA CCc1cc2c(NCCO)nc(-c3ccccc3)nc2s1 41090334 XIGJDIHYJUMHQS-UHFFFAOYSA-N 299.399 3.325 0 50 CGAA Cc1nc(N2C[C@@H](c3ccccc3)C(C)(C)C2)no1 426613022 XEKKCBLGOLXRPB-ZDUSSCGKSA-N 257.337 3.008 0 50 CGAA Cc1ccccc1[C@H]1CCCN(c2ccncn2)C1 91626194 NPQJCHCBQUKYRB-AWEZNQCLSA-N 253.349 3.169 0 50 CGAA CCn1cc(NC(=O)N[C@@H](C)C2=CCCCC2)c(C)n1 96130275 UEULOPKUSSQBCU-NSHDSACASA-N 276.384 3.222 0 50 CGAA CNc1ccnc(-c2ccc(F)c(C(F)(F)F)c2)n1 97117429 MBROGNBUVOATHJ-UHFFFAOYSA-N 271.217 3.343 0 50 CGAA CC(C)c1noc(C2CCN(C3CCSCC3)CC2)n1 240936844 SESYBQGEVMHCGB-UHFFFAOYSA-N 295.452 3.268 0 50 CGAA CCCC[C@@H]1CCCN1C(=O)NCc1ccc(O)cc1 534654369 NHFVVGDWMBAJSC-CQSZACIVSA-N 276.380 3.256 0 50 CGAA C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2F)c1 575442746 SJMNCLQUTHXLAZ-UHFFFAOYSA-N 293.685 3.186 0 50 CGAA C[C@H](O)[C@@H](C)CNc1ccc(C(F)(F)F)cc1F 1875360551 DJDGYEMKDKEMNK-YUMQZZPRSA-N 265.250 3.273 0 50 CGAA CCCCc1cc(=O)oc2c(C)c3c(cc12)[C@@H](O)CCO3 888088343 OBWLMPGKDIRRQO-AWEZNQCLSA-N 288.343 3.260 0 50 CGAA O=C(Cc1cscn1)N(c1ccc(F)cc1)C1CCC1 1775992374 QYDMBRLFKYEEHV-UHFFFAOYSA-N 290.363 3.410 0 50 CGAA O=C(OCc1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 90624502 LUEPOWKKYXJBSY-GOSISDBHSA-N 295.382 3.252 0 50 CGAA in-vitro Cc1cc(C(F)(F)F)ccc1CN[C@@H](C(=O)O)C(C)C 170090831 ATKMHAMHYLBBFE-GFCCVEGCSA-N 289.297 3.213 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2nc(C)cs2)on1 88578378 KEFPXRGQPIKPIH-LLVKDONJSA-N 263.366 3.085 0 50 CGAA CCc1noc(NC(=O)COc2ccc(C)c(C)c2)c1C 1506409557 IVIAOOSQAAWRJS-UHFFFAOYSA-N 288.347 3.180 0 50 CGAA C[C@@H]1C(=O)N(C)CN1Cc1ccc(C2CCCCC2)cc1 1473608363 RXJYMTOFPROVNW-CQSZACIVSA-N 286.419 3.354 0 50 CGAA CC(F)(F)CNC(=O)c1scnc1C1CCCC1 567136281 IMQGZRNYVMIGPP-UHFFFAOYSA-N 274.336 3.186 0 50 CGAA CC(C)(C)c1nnc2sc(Cc3ccccc3)nn12 5015443 ZWSRSBXFBZGQGV-UHFFFAOYSA-N 272.377 3.074 0 50 CGAA OCCNCCCCCOc1cccc(Cl)c1Cl 5670399 JJBPGKAPPHLEPM-UHFFFAOYSA-N 292.206 3.124 0 50 CGAA CC(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1 5841583 HSDJDYXZOBKPTE-UHFFFAOYSA-N 262.353 3.266 0 50 CGAA NCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1 12370484 XQAJYHFQYZEWSE-UHFFFAOYSA-N 252.239 3.226 0 50 CGAA Oc1ccc(C(=S)N2CCCCC2)cc1Cl 13123420 UYABLCSBYISIAE-UHFFFAOYSA-N 255.770 3.207 0 50 CGAA CC[C@H](NC(=O)[C@H]1C[C@H]1c1ccccc1OC)C(C)C 241124291 JGZUBSDOMGCGSY-KKUMJFAQSA-N 275.392 3.350 0 50 CGAA COC[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 20534293 SXFZLGKZAJZCJZ-AWEZNQCLSA-N 267.800 3.241 0 50 CGAA CC[C@@H](NC)C(=O)N[C@@H](CC(C)(C)C)c1ccccc1 662386750 GVXZLPHYLMJWHN-CABCVRRESA-N 276.424 3.278 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1cccs1)CC(=O)N2 94977 WJTOHGOOLPRBHX-JTQLQIEISA-N 289.356 3.239 0 50 CGAA Cc1cccc(C)c1-n1c(C)nc2ccccc2c1=O 1510844 PHMSCHZBGYKZPN-UHFFFAOYSA-N 264.328 3.311 0 50 CGAA CC1(CNC(=O)c2cccc(-c3ccncc3)n2)CCCC1 2325864887 CMEZNPBHIYWNDQ-UHFFFAOYSA-N 295.386 3.454 0 50 CGAA O=C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F 156058 PINBPLCVZSKLTF-UHFFFAOYSA-N 258.117 3.422 0 50 CGAA in-vitro COc1ccccc1NC(=O)COc1cc(C)cc(C)c1 128711 SFMBDKXBNNHNAI-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA O=C(Nc1cccc(Cl)c1)N[C@@H](CO)c1ccccc1 169192 LRFFPDRWLKQRRN-AWEZNQCLSA-N 290.750 3.195 0 50 CGAA COc1ccc(C[C@@H](C(=O)O)c2ccccc2)cc1 299126 GIROORGDVPRQFZ-OAHLLOKOSA-N 256.301 3.106 0 50 CGAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)OC)s1 618426 MURMXWVSOVLTRN-JTQLQIEISA-N 277.349 3.258 0 50 CGAA O=C(NCc1ccncc1)c1ccc(Cl)cc1Cl 1000545 FPMGEHLXUXQTKV-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccccc1-c1nc2cc(C)ccn2c1C=O 1527458 VRLURXVKVKTHCX-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CCOC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C 2549396 HOVHDWZFLGSYIW-GFCCVEGCSA-N 250.338 3.449 0 50 CGAA COc1c(F)cc(F)cc1-c1ccc(O)c(C)n1 2356164418 RWMDREFEPVJOSB-UHFFFAOYSA-N 251.232 3.049 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccc(F)cc1 6200394 UBLUXJDPDKLVRU-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA CC(=O)[C@H](C)CC(=O)N(Cc1cccc(C)c1)C(C)C 55167237 MHFGPVVZDUSKDD-CQSZACIVSA-N 275.392 3.347 0 50 CGAA O=C(CC(=O)C(F)(F)C(F)(F)F)c1ccccc1 109543533 RWGHPGGADGNTKC-UHFFFAOYSA-N 266.165 3.026 0 50 CGAA Cc1nc2c(Br)cccc2cc1C(=O)O 68135119 SMCHLZKCDHYUEL-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA CCOC1CC(c2nc(Cc3ccc(C)s3)no2)C1 347491525 USVCQGLQLJPTKK-UHFFFAOYSA-N 278.377 3.313 0 50 CGAA COC1([C@H](C)NC[C@H](CCO)c2ccccc2)CCCC1 421829382 HSCIZTNQKBXRGL-RDJZCZTQSA-N 291.435 3.090 0 50 CGAA O=C(O)c1cccc(OC(F)(F)F)c1Br 36533716 UKHNIKRLAWTOLT-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA CCc1cc([C@@H]2CCCN2C(=O)NC2CCCCC2)on1 35511451 CCYJDOOLKSVBBN-AWEZNQCLSA-N 291.395 3.416 0 50 CGAA CN(C)C(=O)c1ccccc1OCCc1ccccc1 20117257 PPBXQPYPZKSSTK-UHFFFAOYSA-N 269.344 3.010 0 50 CGAA O=C1c2ccccc2[C@H]2SC[C@@H](O)c3ccccc3CN12 4109888 AFHOTOVPJJKGHY-NVXWUHKLSA-N 297.379 3.121 0 50 CGAA Cc1csc(CN[C@H](C)c2nc(C3CCCC3)no2)n1 173857985 PFDIVKFVXUIITA-SNVBAGLBSA-N 292.408 3.343 0 50 CGAA Cc1ccnc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)n1 71775923 OZVZLEIYMYIUAM-INIZCTEOSA-N 297.402 3.232 0 50 CGAA Cc1cccc(C[C@H](C)n2cnc3ccc(F)cc3c2=O)n1 43027810 UIWSNOTWEPVZHG-LBPRGKRZSA-N 297.333 3.043 0 50 CGAA O=C(NCc1c(F)cccc1F)N1C[C@@H]2CCC[C@H]1C2 426369957 OYTFTNCLHCWROJ-MNOVXSKESA-N 280.318 3.049 0 50 CGAA COCCC[C@@]1(CO)CCCN(C2CCCCCC2)C1 91255486 MNLFLHGLDHQHKL-KRWDZBQOSA-N 283.456 3.210 0 50 CGAA Cc1nc2ccccc2n(CCSc2ccccc2)c1=O 92751792 RRLCLKQTJCDYPN-UHFFFAOYSA-N 296.395 3.497 0 50 CGAA COC(=O)c1oc([C@@H](C)N[C@@H](C)c2ccncc2)cc1C 181593952 STQZTYKGQXKRTD-NWDGAFQWSA-N 288.347 3.181 0 50 CGAA Cc1cc(C)nc(C[C@@H]2CC(=O)N(c3ccccc3)C2)c1 244678408 ICCYIADFTGOZPY-OAHLLOKOSA-N 280.371 3.294 0 50 CGAA Cc1cccc(C(C)(C)NC(=O)[C@@H](C)c2c(C)n[nH]c2C)c1 183093947 QWMRLWPRJOUZEU-LBPRGKRZSA-N 299.418 3.490 0 50 CGAA CCCc1nc(NCC[C@H]2CCCCN2C(C)C)no1 670455913 YHLWFCGRFRNRGF-CYBMUJFWSA-N 280.416 3.087 0 50 CGAA Cc1nccc(N2CCO[C@H](c3ccccc3)CC2)c1F 1875304955 AKRYUHFKOHSZTH-INIZCTEOSA-N 286.350 3.497 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccsc2)cc1 16651194 GZZGLCKVKSBYEA-JTQLQIEISA-N 261.346 3.248 0 50 CGAA CCC[C@H](NC(=O)c1ccncc1)c1ccccc1 18134984 ZGSZINWFKIBNBR-HNNXBMFYSA-N 254.333 3.353 0 50 CGAA C[Si](C)(c1ccccc1)[Si](C)(C)c1ccccc1 169743362 IIOOIYHUTINYQO-UHFFFAOYSA-N 270.524 3.296 0 50 CGAA in-vitro CC[C@H](C(=O)O)N1CCC(Oc2cc(C)ccc2C)CC1 191412288 RIKQTBDIAXYYHJ-OAHLLOKOSA-N 291.391 3.010 0 50 CGAA CCc1ccc(CN(C)CCCN2CCCCCC2)nc1 1506396169 AVDNWDTYKAMFIR-UHFFFAOYSA-N 289.467 3.342 0 50 CGAA COc1cc(CC(=O)Nc2scnc2C)ccc1Cl 1615621994 YALDUNSXHAIRLY-UHFFFAOYSA-N 296.779 3.295 0 50 CGAA CCn1ccnc1CN(C)Cc1ccc(SC)cc1 215259452 GWSMHNPZPIKILE-UHFFFAOYSA-N 275.421 3.257 0 50 CGAA O=C([C@H]1CC12CC2)N1CCCN(C2CCCCCC2)CC1 1775982938 VMRKDNLOULMDQN-MRXNPFEDSA-N 290.451 3.044 0 50 CGAA C[C@@H](NS(=O)(=O)Cc1ccc(F)cc1)c1ccccc1 12383898 CTZPGZYEXQBNLL-GFCCVEGCSA-N 293.363 3.006 0 50 CGAA CC(=O)c1sc2nc(-c3ccccn3)ccc2c1N 12380058 KRCRXDHUPIEDEC-UHFFFAOYSA-N 269.329 3.143 0 50 CGAA O=C(Nc1ccc(Br)cc1)c1cccc(O)c1 19427631 PQNUVYJTIYGOAP-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA Fc1cccc2ccc(-c3nccn3C[C@H]3CCOC3)nc12 1857707632 WVPMZROOFGPJSM-GFCCVEGCSA-N 297.333 3.274 0 50 CGAA Cc1noc(C)c1CCCNC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21 1857709439 XRFBIJAIIHTDIA-BPUTZDHNSA-N 290.407 3.167 0 50 CGAA CC[C@H](NC(=O)[C@H](C)Oc1ccccc1)c1ccncc1 158253369 YWOBNXJGHAZXQC-BBRMVZONSA-N 284.359 3.116 0 50 CGAA CC(=O)Nc1cccc(NC2C[C@@H]3CC[C@H](C2)N3C2CC2)c1 903132948 CJTQPCDVCPNKGK-ZNXRZULTSA-N 299.418 3.215 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2C[C@H]21)c1c(F)cccc1Br 1875252421 ZLLURJRMNQJIPT-SOCHQFKDSA-N 298.155 3.117 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1cccc(O)c1 4842211 WSBWEIURTVSUPP-UHFFFAOYSA-N 277.707 3.307 0 50 CGAA Cc1c(CN[C@H]2CCO[C@@H](C)C2)n(C)c2ccccc12 235695065 LAJDLJYEBXLCSU-JSGCOSHPSA-N 272.392 3.144 0 50 CGAA CC1=CCC[C@@H](C)[C@@H]1CNc1ccc(C(N)=O)cc1 191037738 HSVQWALMFMYQQK-IUODEOHRSA-N 258.365 3.190 0 50 CGAA COc1ccc(CN(C)CC[C@H]2CC2(F)F)cc1OC 824603767 GGPOLWWCVKYLSK-LBPRGKRZSA-N 285.334 3.181 0 50 CGAA CC[C@H](C)c1ccc(NC(=O)N2CCOCC2)cc1 30251 MIKQUFDWYPJBFH-LBPRGKRZSA-N 262.353 3.064 0 50 CGAA COc1c(-c2ccccc2)sc2nc(C)cc(C)[n+]12 128007 SOEYZPAQBVBQRJ-UHFFFAOYSA-N 271.365 3.174 0 50 CGAA c1ccc(CSc2nnc(-c3cccnc3)o2)cc1 221656 JRPLIJNANQAYSD-UHFFFAOYSA-N 269.329 3.424 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(F)cc1 361743 OOEQEGOSTUSNCS-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1cc(C)cc(NC(=O)NCc2cccnc2)c1 397192 ZZAYONKJOFYBFT-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA COc1ccccc1NC(=O)c1ccc2ccccc2n1 447781 LYKNLZIPXGRGDI-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA CCN(CC)c1ccc(-n2nc3cc(C)c(N)cc3n2)cc1 459758 WRIPKYOZKAJHRL-UHFFFAOYSA-N 295.390 3.157 0 50 CGAA Cc1ccc(CC(=O)N2CCc3ccccc3C2)cc1 466470 MFGUZNHERINJOZ-UHFFFAOYSA-N 265.356 3.122 0 50 CGAA O=C(NCCc1ccccc1)c1cc(-c2ccccc2)on1 614619 SGBZSOIQIKBKAZ-UHFFFAOYSA-N 292.338 3.314 0 50 CGAA CCOC(=O)c1cc(C=O)c2sc3ccccc3n12 2615750 FRSFYFPDIIKRQG-UHFFFAOYSA-N 273.313 3.143 0 50 CGAA CC(C)(C)c1cc(NC(=O)[C@]2(C)CC2(Cl)Cl)no1 2770694 LIHYDAYPLPPHTA-NSHDSACASA-N 291.178 3.495 0 50 CGAA CCN(CC)CCOC(=O)C12CC3CC(CC(C3)C1)C2 4198696 LDSMODRRVLYMDS-UHFFFAOYSA-N 279.424 3.088 0 50 CGAA COc1ccc(C)cc1-n1c(-c2ccncc2)n[nH]c1=S 6492281 OXGWSDGXWAXPGP-UHFFFAOYSA-N 298.371 3.309 0 50 CGAA COc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC 102838399 MBQMBENTGRAYFS-GVXVVHGQSA-N 275.348 3.079 0 50 CGAA Cc1cc(N2C[C@@H](O)C[C@H]2C)c2cc(Cl)cc(C)c2n1 225349165 LIXCFTQUDWMSRP-YPMHNXCESA-N 290.794 3.465 0 50 CGAA CCO[C@@H](C)CNC(=O)N1c2ccccc2CC[C@H]1CC 225646235 NNVVPGDJRPJRMH-DZGCQCFKSA-N 290.407 3.352 0 50 CGAA C[C@@H](c1ccc(Cl)cc1Cl)N1CC[C@@H](C(=O)O)C1 226444726 BBGIVSGKNMYYAZ-DTWKUNHWSA-N 288.174 3.461 0 50 CGAA Cc1nsc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2)n1 55282130 YCOASZOZBVBEDE-ZETCQYMHSA-N 296.783 3.383 0 50 CGAA CSc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101468575 WFGRRPSABSJVEO-GMXVVIOVSA-N 261.390 3.327 0 50 CGAA Fc1ccc(CN2CCN(c3ccccc3)CC2)c(F)c1 55543977 FOKQLMQGLGBYJE-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA Fc1ccc(-n2nnnc2Cc2ccccc2Cl)cc1 10336788 PMEOFJWZYJPQBC-UHFFFAOYSA-N 288.713 3.046 0 50 CGAA Cc1ccc(Oc2ccc(CN3CCCC3)cc2)nn1 67851133 JINBRXJAVTXTAC-UHFFFAOYSA-N 269.348 3.173 0 50 CGAA CCc1ccc(OCCCN(C)Cc2cnc(C)cn2)cc1 1506421362 HNPFYIZEOSZOHG-UHFFFAOYSA-N 299.418 3.248 0 50 CGAA CCOc1ccc(N(CC)C(=O)c2ocnc2C)cc1 353929104 CWDKWZYNQCGALT-UHFFFAOYSA-N 274.320 3.048 0 50 CGAA CCOC(=O)c1c(Cl)cc(C)cc1N1CCCC1 138692 MVVDFWZSLCYOPG-UHFFFAOYSA-N 267.756 3.425 0 50 CGAA COc1cc2c(cc1OC)C1(CCCCC1)CNC2 343459 TYOLGEIGMAOIIO-UHFFFAOYSA-N 261.365 3.009 0 50 CGAA biogenic C[C@H]1C[C@@H](c2ccccc2F)N(C(=O)CC2(N)CCC2)C1 237699573 NEHZMYDDRWUEHV-WFASDCNBSA-N 290.382 3.007 0 50 CGAA Fc1cc2ncc(NC[C@H]3CCCSC3)nc2cc1F 340896213 LBGLQZOLNCWTCS-SECBINFHSA-N 295.358 3.463 0 50 CGAA COc1cccc(OC)c1-c1nnc2c(Cl)cccn12 32592934 WGWGQDWWIPMHEV-UHFFFAOYSA-N 289.722 3.067 0 50 CGAA O=C(NC[C@H]1CCCOC1)Nc1ccc(F)c(Cl)c1 48694886 NRBNWVCSIBERJE-SECBINFHSA-N 286.734 3.027 0 50 CGAA COc1ccc(OC)c(NCC[C@H](O)c2ccccc2)c1 49885174 SHJHUQPRFDJQDB-INIZCTEOSA-N 287.359 3.239 0 50 CGAA Cn1ccnc1[C@H]1CCCN(CC2CCCCC2)C1 82134300 XXKFVSLAQMJUQF-HNNXBMFYSA-N 261.413 3.180 0 50 CGAA CC(C)c1cc(-c2nc(CC3CC3)nn2C(C)C)n(C)n1 96136689 IMAHDHXZRMEBKJ-UHFFFAOYSA-N 287.411 3.335 0 50 CGAA Cc1ccc(OCCN(C)Cc2nccn2C2CC2)cc1 252493392 NBEIHCYKZQTUNL-UHFFFAOYSA-N 285.391 3.037 0 50 CGAA C/C=C/C[C@@H](CO)NC(=O)Nc1ccc2ccccc2c1 183897606 QLIDAXIMJUMYKJ-KZSQQDEKSA-N 284.359 3.288 0 50 CGAA CC(C)NC(=O)c1ccc(-c2cccc3c2OCC3)s1 534652978 HULHOZFUAXQDLM-UHFFFAOYSA-N 287.384 3.488 0 50 CGAA COc1ccccc1C(=O)C[C@H]1CC[C@H](C)C(=O)C1 261361142 QUFKSBBBYGXWMP-RYUDHWBXSA-N 260.333 3.273 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1cccc(-c2c(C)n[nH]c2C)c1 299776072 KHWUXVMGKSNWMF-INIZCTEOSA-N 295.386 3.484 0 50 CGAA CC1(NC(=O)OCc2ccccc2)CC(F)(F)C1 675050742 RJAAJXRPZIWSBW-UHFFFAOYSA-N 255.264 3.101 0 50 CGAA CCCc1ccc(CNC[C@@H](C(C)C)N2CCCC2)o1 952868935 FHGPNUQTUKUFCV-KRWDZBQOSA-N 278.440 3.442 0 50 CGAA CCCCc1ccc(CN[C@@H]2CC=CC[C@H]2C(N)=O)s1 952978667 RJFDQXBQOJOBTR-HUUCEWRRSA-N 292.448 3.000 0 50 CGAA CCSc1ccccc1NC(=O)CCc1ccnn1C 952970303 BXURSRHWGQOMGD-UHFFFAOYSA-N 289.404 3.103 0 50 CGAA Cc1noc2ncnc(N(Cc3ccc(F)cc3)C3CC3)c12 195506581 WURKFVPPSOHUAO-UHFFFAOYSA-N 298.321 3.234 0 50 CGAA O[C@H](c1cccs1)C1CCN(C2CCSCC2)CC1 1529155401 RYIDCJYJOFQEBY-HNNXBMFYSA-N 297.489 3.389 0 50 CGAA CC(C)(C)[C@@H]1COC(c2ccc3ccccc3n2)=N1 209584860 ZECIAWBAXVMXKI-AWEZNQCLSA-N 254.333 3.426 0 50 CGAA CC(C)n1cccc1C(=O)Nc1ccnn1C(C)C 133891923 KJZDTDHBFFXRET-UHFFFAOYSA-N 260.341 3.099 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=Cc2cncc(N)c2)CC1 1616037959 CTFRTILURZDQKM-UHFFFAOYSA-N 289.379 3.078 0 50 CGAA CC[C@@H](C)NC(=O)c1cccc(NC(=O)C(C)(C)C)c1 12138702 LKZORJCBMAJDDK-LLVKDONJSA-N 276.380 3.200 0 50 CGAA CCCCCC(=O)Nc1ccc(C(=O)NCCC)cc1 12404483 HFYIRFCYZWGCLG-UHFFFAOYSA-N 276.380 3.345 0 50 CGAA Cc1n[nH]c(C)c1SCC(=O)Nc1ccc(Cl)cc1 16391795 AAMBUGGVCSREOV-UHFFFAOYSA-N 295.795 3.411 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2ccc(F)cc2)c1 16579098 RNXPHHUCCMSKOF-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc(F)cc2)C1 18174966 MKHBGKYRAHMRDZ-PHIMTYICSA-N 250.317 3.336 0 50 CGAA Cn1cc(CCn2ccnc2-c2cccc3[nH]ccc23)cn1 1857711166 LAJAPDZXBLJNLV-UHFFFAOYSA-N 291.358 3.008 0 50 CGAA CCN(CC)c1ccc2c(Cl)c(C=O)c(=O)oc2c1 3133919 CYXXVTLWYIGJJW-UHFFFAOYSA-N 279.723 3.105 0 50 CGAA in-vitro CC(C)(C)C(=O)CS(=O)(=O)c1ccc2ccccc2c1 386128 STFORMZKLOEQDS-UHFFFAOYSA-N 290.384 3.229 0 50 CGAA Fc1ccc(CNC[C@H]2CCc3nccn3C2)cc1Cl 275447676 GEXLTBRWKVXNCJ-GFCCVEGCSA-N 293.773 3.028 0 50 CGAA CCc1ccc(CNC(=O)[C@H]2CCCc3ncccc32)cc1 2325780435 GFOYXUUGIFJGRS-KRWDZBQOSA-N 294.398 3.380 0 50 CGAA Cc1ccc(O)cc1-c1cc(N)cc2c1OCCCO2 2325802060 FGWSNUNLZYXQIX-UHFFFAOYSA-N 271.316 3.111 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 29637 JRWKHKQDVYXZJG-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 30597 PWMPMMWYTXKXRO-ZDUSSCGKSA-N 285.343 3.491 0 50 CGAA CCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 108714 AFFJMNNCOXNTLC-UHFFFAOYSA-N 267.288 3.238 0 50 CGAA Cc1cc(C)c2c(N)c(C(=O)N3CCCCC3)sc2n1 115220 ZLODHDJSTISHQS-UHFFFAOYSA-N 289.404 3.121 0 50 CGAA Cc1cc(C)c(S(=O)(=O)Nc2ncccc2C)c(C)c1 304386 RROHNGUJMKELEO-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA COc1ccc(C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1 318548 PYZCZMVCUMOIPY-UHFFFAOYSA-N 298.338 3.352 0 50 CGAA Cc1ccccc1Cn1c(=O)sc2ccccc21 405814 OVPLNYJUGSZNHY-UHFFFAOYSA-N 255.342 3.420 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1 444702 CGRCVDYHSCFEQX-CQSZACIVSA-N 270.357 3.446 0 50 CGAA O=C(COc1ccccc1F)Nc1c(F)cccc1F 468755 RGOIDKRTJCXYKW-UHFFFAOYSA-N 281.233 3.121 0 50 CGAA CCc1cc(Br)ccc1NC(=O)[C@H]1CCCO1 1053489 QYAATJVBOQCDCH-GFCCVEGCSA-N 298.180 3.129 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)cc1 3863452 IZOVBLGXOXEQBZ-QWHCGFSZSA-N 293.750 3.167 0 50 CGAA CCCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1 4820692 RTUFXDJWAWGVKL-UHFFFAOYSA-N 282.192 3.072 0 50 CGAA Cn1ccnc1CN(Cc1ccnc2ccccc12)C1CC1 65488395 RNIHLIDMQLODGA-UHFFFAOYSA-N 292.386 3.133 0 50 CGAA CN(Cc1cscn1)C[C@@H]1CCN(c2ccccc2)C1 215994430 NLAWQJHYWYRTEH-AWEZNQCLSA-N 287.432 3.101 0 50 CGAA COc1ccc2oc(C(=O)c3ccc(F)cc3)c(N)c2c1 52458 HSZPREOPUKWNSF-UHFFFAOYSA-N 285.274 3.394 0 50 CGAA Clc1ccc(NCn2nnc3ccccc32)cc1 139112 PHAXIVPIOCGFIQ-UHFFFAOYSA-N 258.712 3.154 0 50 CGAA biogenic COC[C@@H](NC(=O)c1cc2cc(C)c(C)cc2o1)C1CC1 151687807 DYFRXMDXJYEXEM-CQSZACIVSA-N 287.359 3.204 0 50 CGAA Cc1cc([C@@H](C)NCc2c3c(nn2C)CCCC3)oc1C 361003136 NEKCKWSBAXQHBQ-GFCCVEGCSA-N 287.407 3.360 0 50 CGAA CCn1ccnc1CN1CCCC[C@H]1CCc1ccccn1 216126104 ITXZGDAFFIFNSM-KRWDZBQOSA-N 298.434 3.285 0 50 CGAA CC(C)(O)CCc1cccc(C(=O)NC2CCCC2)c1 72432815 MLZDBRJZLCGCQS-UHFFFAOYSA-N 275.392 3.063 0 50 CGAA COc1cc(CCCO)ccc1OCc1ccccc1 34309831 VEJWDVSLFQNNAN-UHFFFAOYSA-N 272.344 3.199 0 50 CGAA CC(C)[C@@H]1N(C(=O)C23CCC(CC2)C3)CC12CCOCC2 334825712 BIMVFNBGOUTUHD-CKDBGZEDSA-N 291.435 3.230 0 50 CGAA Cc1ccoc1CN1CC2(CCC2)[C@H]1C1CCOCC1 335233732 LXTUQFGQYGDQIE-MRXNPFEDSA-N 275.392 3.369 0 50 CGAA Cc1c(NC(=O)[C@@H]2CCCOC2)cccc1-c1ncco1 335948980 BQWFYYZUTZWBCZ-GFCCVEGCSA-N 286.331 3.015 0 50 CGAA CCc1cc(C(=O)Nc2nccs2)oc1CC 130541701 SDGKUFQNBLXODW-UHFFFAOYSA-N 250.323 3.113 0 50 CGAA Cc1ncc(CC(=O)N2C[C@H](C(C)C)c3ccccc32)o1 606445449 SPAVIILQQYTFCJ-OAHLLOKOSA-N 284.359 3.312 0 50 CGAA O=C(NCCc1cccs1)c1cccc(-c2cc[nH]n2)c1 426534379 FJVLCMUMFYOBHE-UHFFFAOYSA-N 297.383 3.111 0 50 CGAA Cc1ccc([C@@H](C(=O)NCCC(C)(C)C)N(C)C)cc1 91586167 GCZXRGCTNGYLKQ-HNNXBMFYSA-N 276.424 3.150 0 50 CGAA Fc1ccc(F)c(C2(N[C@H]3CCCSC3)CC2)c1 534662745 PPWKQLFPAAWRAL-NSHDSACASA-N 269.360 3.439 0 50 CGAA CCCn1cnc2cc(Br)c(F)cc21 65337217 FZVSGNDLZQSANU-UHFFFAOYSA-N 257.106 3.348 0 50 CGAA in-vitro C[C@H](NC(=O)N1CC[C@@H]2C[C@@H]2C1)c1ccc2ccn(C)c2c1 1875304595 OUIQYYQIPOKBOM-APHBMKBZSA-N 297.402 3.291 0 50 CGAA C[C@H]1CCC[C@H]1n1cc(-c2ccc3c[nH]nc3c2)nn1 1875324763 MAFZNTCQLGHKTL-ZUZCIYMTSA-N 267.336 3.183 0 50 CGAA C=CC(=O)N(C)[C@@H]1CCCc2c1[nH]c1ccc(C)cc21 1875376495 YVQCLPYIABGDGC-OAHLLOKOSA-N 268.360 3.498 0 50 CGAA CC[C@H](Nc1ccc(C(F)(F)F)nn1)c1ccccn1 1336725277 BWXJIUHHJJNIAB-VIFPVBQESA-N 282.269 3.454 0 50 CGAA C[C@H]1CCN(C(=O)c2csc([C@H]3CCCO3)n2)[C@@H](C)C1 279461567 WDIUWKPYLYUQOM-GMXVVIOVSA-N 294.420 3.255 0 50 CGAA Cc1ccnc(CNC(=O)Cc2coc3cc(C)ccc23)c1 573002555 YUKNPPALKNXYBN-UHFFFAOYSA-N 294.354 3.304 0 50 CGAA Cc1ccccc1OCCN[C@@H]1CCN(c2ccccc2)C1 1506415782 CMFICBLEDJDUCZ-QGZVFWFLSA-N 296.414 3.242 0 50 CGAA Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1 475622 MCKNEKIYWFXGCV-CMDGGOBGSA-N 257.358 3.386 0 50 CGAA CCOc1ccccc1-c1nn2c(C(C)C)nnc2s1 12843574 RMSMPNBZSBRKOR-UHFFFAOYSA-N 288.376 3.375 0 50 CGAA CC[C@@H]1CN(CCC2CCCCCC2)CCN1C 19228145 RWLSWTKSWHVICV-MRXNPFEDSA-N 252.446 3.373 0 50 CGAA C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)O 19485005 PAHDKKWQQCMHID-ZETCQYMHSA-N 267.737 3.453 0 50 CGAA FC1(F)CCCN(c2ccc(Br)nc2)C1 169725574 GAIMIXNLDNIIJA-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA Cc1c(C(=O)N[C@@H](C)c2cccs2)nc2ccccn12 1857710643 IKNQGQOVSJMSKQ-JTQLQIEISA-N 285.372 3.195 0 50 CGAA Cc1nc2ccccc2nc1CN1CCO[C@H]2CCCC[C@H]21 230251178 KDHJQPVRPNVHDR-MSOLQXFVSA-N 297.402 3.082 0 50 CGAA Cc1cccc([C@H](O)CN2CC(Cc3cccs3)C2)c1 905965403 KYCUJEZBICTRMH-QGZVFWFLSA-N 287.428 3.264 0 50 CGAA OCc1ccc(-c2ccc3c(c2)OCO3)cc1Cl 1243820587 ZXMLYWISEGHADQ-UHFFFAOYSA-N 262.692 3.228 0 50 CGAA CC[C@@H](NC(=O)c1cc2c(C)cccc2o1)c1ncc[nH]1 935428432 PVSBMCJRBCIWOJ-GFCCVEGCSA-N 283.331 3.345 0 50 CGAA Cc1ccccc1[C@H](C)NCc1cnc2ccccn12 121817479 ARYSQFIALFVZJX-AWEZNQCLSA-N 265.360 3.494 0 50 CGAA CCCC1(O)CCN(C(=O)c2c(C)cccc2C)CC1 489945994 BYNXIJYFIMRLIM-UHFFFAOYSA-N 275.392 3.071 0 50 CGAA O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1 50040 HIGWAVKKFHWHFJ-UHFFFAOYSA-N 294.285 3.361 0 50 CGAA Nc1cncc(-c2cccc(OCc3ccccc3F)c2)n1 2100557410 RLCARPWJFJCCDH-UHFFFAOYSA-N 295.317 3.444 0 50 CGAA Cc1cc(C)cc([C@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)c1 2325864547 SKTDCEZJGBTAGC-NUTKFTJISA-N 285.435 3.424 0 50 CGAA CC[C@H](CO)N1CCC(CCc2ccc(F)cc2F)CC1 1460312966 IXAGUXGHPIBVQR-MRXNPFEDSA-N 297.389 3.380 0 50 CGAA Cc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1 130037 HFZVIJFRWFWMSI-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA COc1cccc(NC(=O)COc2ccccc2C)c1 142227 HZMNWDBXOCABEU-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA O=C(O)c1oc(=O)c2ccccc2c1-c1ccccc1 266058 ZYYZSIFSEWJZOO-UHFFFAOYSA-N 266.252 3.158 0 50 CGAA CCc1ccc(OCc2nc(-c3cccnc3)no2)cc1 316763 YDUNKCZRPQNUJW-UHFFFAOYSA-N 281.315 3.273 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Cl)cc2F)no1 372145 KNEWMKVAHSFWCO-UHFFFAOYSA-N 254.648 3.028 0 50 CGAA Cc1ccc([C@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])cc1 443044 WCXIOQLYGANTRZ-RDTXWAMCSA-N 296.370 3.261 0 50 CGAA CC(=O)Nc1nn(CC(C)C)c2nc3ccccc3cc12 531141 BOIWVAGLMYFTKU-UHFFFAOYSA-N 282.347 3.199 0 50 CGAA O=C(Cc1c(Cl)cccc1Cl)NCc1ccco1 2620146 UPSXNYNUCJJCLO-UHFFFAOYSA-N 284.142 3.445 0 50 CGAA C[C@H](Sc1cccc2cccc(C(=O)O)c12)C(=O)O 4180863 RFYPCIAIEWNLBG-QMMMGPOBSA-N 276.313 3.103 0 50 CGAA Nc1cc(-c2ccc(Oc3ccccc3)cc2)[nH]n1 4234670 CPCLKKOZSQEDRD-UHFFFAOYSA-N 251.289 3.451 0 50 CGAA Cc1ccc(N2C(=O)C[C@H](Cc3ccccc3)C2=O)cc1C 6438938 KIXCZDJGLIKMHV-INIZCTEOSA-N 293.366 3.426 0 50 CGAA Cc1ncsc1CN(C)Cc1cc(-c2ccccc2)[nH]n1 179430060 AFBLARYFOZPLCB-UHFFFAOYSA-N 298.415 3.474 0 50 CGAA COc1cccc(Cl)c1-c1cnn2cccnc12 67691060 HJYGWYJIUHAMQF-UHFFFAOYSA-N 259.696 3.058 0 50 CGAA CC(C)c1ccc(NC(=O)COCc2ccncc2)cc1 1327078646 UEKAANNQEMEWCE-UHFFFAOYSA-N 284.359 3.360 0 50 CGAA CC[Sn](Br)(CC)CC 170154663 KQPIFPBKXYBDGV-UHFFFAOYSA-M 285.801 3.387 0 50 CGAA CCOC(=O)N1CCC(N(C)Cc2sccc2C)CC1 65461474 BOVQGMPXEKWMTH-UHFFFAOYSA-N 296.436 3.109 0 50 CGAA CCc1nc(CCn2ccnc2-c2cccnc2)cs1 77520772 PFDVQSZRDABGRK-UHFFFAOYSA-N 284.388 3.207 0 50 CGAA COc1ccccc1-c1noc(-c2cncc(C)c2)n1 355588347 CDVQJZFLCPCBLE-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA c1ccc(CCCN2CCC[C@@H](CN3CCCC3)C2)cc1 32511598 MSOIMAROVVKBGP-IBGZPJMESA-N 286.463 3.427 0 50 CGAA c1ccc2c(c1)OCCC[C@H]2NCc1cnc2n1CCCC2 367439759 WURCYIZFGYQQAI-MRXNPFEDSA-N 297.402 3.223 0 50 CGAA COc1ccccc1-c1ncc(CN2CCC2)s1 215206199 DYYVYOJDVBANQZ-UHFFFAOYSA-N 260.362 3.024 0 50 CGAA CN(C(=O)N=c1cc[nH]cc1)[C@H]1CCC[C@H]1c1ccccc1 459469864 VHKJICPMIKPRNR-IRXDYDNUSA-N 295.386 3.304 0 50 CGAA COC[C@@H]1CCCCN1Cc1cccc2[nH]ccc12 215972163 YFULBQRLUNPRPZ-AWEZNQCLSA-N 258.365 3.169 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](CCC2CC2)[C@H]1C(=O)O 221031273 CCTOBRPOSHPLBK-OLZOCXBDSA-N 297.395 3.277 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](Oc2ccnc(Cl)c2)C1 238130013 AVLRGBXWMITPNW-NSHDSACASA-N 298.770 3.123 0 50 CGAA Cc1nnc(-c2ccc3c(c2)OCO3)c2ccccc12 426490547 RCEPFEOMIJHDSX-UHFFFAOYSA-N 264.284 3.334 0 50 CGAA Cc1ccc2c(c1)SCC(=O)N2Cc1ccccn1 95365599 AQTQRZVQICCAOZ-UHFFFAOYSA-N 270.357 3.029 0 50 CGAA CCNC(=O)c1ccccc1-c1ccc(-n2cccn2)cc1 96162682 NTQREDXMVHUSGV-UHFFFAOYSA-N 291.354 3.289 0 50 CGAA O=C(Nc1ccon1)N1CCC[C@H](c2ccccc2)CC1 183520188 HZSMUFCHPQBBLJ-AWEZNQCLSA-N 285.347 3.476 0 50 CGAA c1ccc2[nH]c(CNC3CSCCSC3)cc2c1 820424921 DTZQYXZCZAZAGH-UHFFFAOYSA-N 278.446 3.106 0 50 CGAA CC[C@@H](c1ccccn1)n1cnc2c(Cl)cccc2c1=O 584900704 IKGJKAKCTYXAPR-AWEZNQCLSA-N 299.761 3.444 0 50 CGAA CC1=C(c2ccccc2)[C@H]1C(=O)NCc1cc(C2CC2)n[nH]1 670457310 YKWZLHMZTBDTSW-KRWDZBQOSA-N 293.370 3.007 0 50 CGAA CCn1nc(-c2c[nH]c3ccccc23)nc1CN1CCCC1 670438466 ROFLVPVEGBOWIB-UHFFFAOYSA-N 295.390 3.042 0 50 CGAA CCc1ccc2c(c1)CCN2C(=O)NCc1coc(CC)n1 895218167 GGYRXBZSVLXFAZ-UHFFFAOYSA-N 299.374 3.072 0 50 CGAA Cc1cc(C(=O)N2C[C@H]3CCC[C@@H](C3)C2)ccc1F 302467520 ZBBREMPYSUAOOU-STQMWFEESA-N 261.340 3.396 0 50 CGAA CC(C)(NCCC(=O)O)c1ccc2ccccc2c1 1573482969 KZJLZCSKUTYBSR-UHFFFAOYSA-N 257.333 3.139 0 50 CGAA Cc1ccoc1CC(=O)N1Cc2ccccc2C[C@H]1C 669187183 KOKXSCVWCJCRCQ-CYBMUJFWSA-N 269.344 3.104 0 50 CGAA Cc1noc(-c2cccnc2N[C@@H]2CCC(F)(F)C2)n1 675638667 HOJZUWVUVKPLJU-SECBINFHSA-N 280.278 3.040 0 50 CGAA O=C(O)c1cccc(NC(=O)C2CCC=CCC2)c1 634803105 FOOJNULIEXMTBW-UHFFFAOYSA-N 259.305 3.070 0 50 CGAA CCOc1ccc(N[C@H]2CCCOCC2)c(F)c1 585087289 SMIPQLFYROGPJO-NSHDSACASA-N 253.317 3.205 0 50 CGAA CCOC1(c2nc(-c3ccc4cncn4c3)no2)CCCC1 585120375 KFMDFTKQJVCLHC-UHFFFAOYSA-N 298.346 3.190 0 50 CGAA O=C(C[C@H]1CCCOC1)Nc1ccc2scnc2c1 193064971 MCIYVDFFVZYREW-SNVBAGLBSA-N 276.361 3.052 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1C[C@H]2CCC[C@@H]21 766257035 HTASRAXFVVIEEJ-KOLCDFICSA-N 265.744 3.060 0 50 CGAA CCCCn1nc(C)cc1NC(=O)c1ccc2c(c1)CCO2 1506400910 HGBJPRHIYREVAV-UHFFFAOYSA-N 299.374 3.179 0 50 CGAA Cc1c(C(=O)O)cccc1-c1ccc(/C=C/[N+](=O)[O-])o1 205455 MIPDUMZIFSBEMO-BQYQJAHWSA-N 273.244 3.201 0 50 CGAA O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 16158713 VRLJBWKYHRJXGK-UHFFFAOYSA-N 286.171 3.115 0 50 CGAA in-vitro OC1([C@H]2CCCN2Cc2ccc3ccccc3c2)CC1 1772804928 FBGSGPIVYRNIHH-QGZVFWFLSA-N 267.372 3.329 0 50 CGAA CC(C)OC(=O)c1c(N)sc2c1CCCCC2 5101166 WUJCNUNGGPFMTP-UHFFFAOYSA-N 253.367 3.164 0 50 CGAA Cc1noc(C)c1C(=O)NCC12CC3CC(CC(C3)C1)C2 5612412 PCLWBLBBNJACEF-UHFFFAOYSA-N 288.391 3.238 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(F)c1 12380864 ICWRFEWXWVPQLO-JTQLQIEISA-N 277.270 3.371 0 50 CGAA COc1ccc(-c2csc(N)n2)cc1Br 17179649 VWSACNUWIZRJGM-UHFFFAOYSA-N 285.166 3.163 0 50 CGAA COc1ccc(CCNC(=O)/C=C/c2cccc(F)c2)cc1 3608350 HTDAWVFFUWZXTR-JXMROGBWSA-N 299.345 3.206 0 50 CGAA O=C(N=c1cc[nH]cc1)C1(c2ccccc2Cl)CCC1 649637495 IRZVBSNXJFXLOE-UHFFFAOYSA-N 286.762 3.217 0 50 CGAA CC(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 123801 HLTWQCBRAPCNSP-UHFFFAOYSA-N 280.279 3.385 0 50 CGAA biogenic CCc1cc(NCCC[C@@H]2CCCC[C@@H]2O)nc(C)n1 302107602 SMWFVNNJKBEKNS-ZFWWWQNUSA-N 277.412 3.091 0 50 CGAA Fc1cccc(COc2ccc3c(c2)CCNC3)c1 114102550 WVANQPZQCOXLDS-UHFFFAOYSA-N 257.308 3.050 0 50 CGAA Cc1cnc(NCc2cn(C)nc2C2CCCCC2)cn1 902209560 CCRSUIDQFIEFMH-UHFFFAOYSA-N 285.395 3.178 0 50 CGAA Cc1cc(NC(=O)N2CCCCc3ccccc32)no1 929150094 JFFHPMASPNWPHZ-UHFFFAOYSA-N 271.320 3.358 0 50 CGAA O=C(c1ccc(F)c2occc12)N1CCC[C@H]1c1ncc[nH]1 935206283 BBVNRIQAKITEMM-ZDUSSCGKSA-N 299.305 3.272 0 50 CGAA COc1ccccc1N1CCN([C@@H]2CC[C@H](C)C2)CC1 277011 UIXAGJDENQATEF-LSDHHAIUSA-N 274.408 3.006 0 50 CGAA C[C@H](c1nc(C2CC2)no1)N1CCC[C@@H](C(F)(F)F)C1 229236630 HALBHMSEKVNJOU-PSASIEDQSA-N 289.301 3.282 0 50 CGAA Cc1ccc([C@@H]2CCCCN2CCn2cccn2)o1 124754808 CTWKIFORNFHDOC-AWEZNQCLSA-N 259.353 3.012 0 50 CGAA Cc1ccc(NC(=O)C2Cc3ccccc3C2)cc1O 235998630 NOQGHCPISBPEQW-UHFFFAOYSA-N 267.328 3.054 0 50 CGAA CSc1cccc(N[C@H](C)C(=O)Nc2nccs2)c1 20403354 OSHZIOJYYIDIRN-SECBINFHSA-N 293.417 3.304 0 50 CGAA C[C@H](c1ccc(F)cc1)[C@@H](C)C(=O)NCc1ccco1 2325771714 IOBGROLUYDXXJM-NWDGAFQWSA-N 275.323 3.475 0 50 CGAA Cc1ccc(Cn2cnc3sc(C)c(C)c3c2=O)cc1 38096 JAQJXMMZCWDTBS-UHFFFAOYSA-N 284.384 3.432 0 50 CGAA c1ccc(-c2cc3c(ncn4cnnc34)s2)cc1 72460 DQHOAMHRAVZHMM-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA NC(=O)CSc1nc2ccccc2n1C1CCCCC1 294807 LMDSWTZKQPDFRI-UHFFFAOYSA-N 289.404 3.119 0 50 CGAA CCOc1cc(C=O)c(Br)cc1OC(C)C 336059 INWGJALHGYWTSF-UHFFFAOYSA-N 287.153 3.448 0 50 CGAA CCc1ccc(OCC(=O)N2CCc3ccccc32)cc1 358773 CDMSAEQFRBYBDJ-UHFFFAOYSA-N 281.355 3.217 0 50 CGAA NC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 437529 HFFMSNNVCLFDRM-ZDUSSCGKSA-N 260.724 3.098 0 50 CGAA CCOP(=O)(OCC)[C@@H](O)c1ccccc1F 2277234 NROULRDEECGKCE-LLVKDONJSA-N 262.217 3.083 0 50 CGAA CCCCOC(=O)c1ccc(-n2nnc3ccccc32)cc1 2490469 MRMRGNXRVRZZNP-UHFFFAOYSA-N 295.342 3.377 0 50 CGAA CCCOc1cccc(-c2cnc3c(OC)nccn23)c1 2356161351 QVLJOSHCAAVPHZ-UHFFFAOYSA-N 283.331 3.194 0 50 CGAA COc1cc(-c2c(Cl)cccc2OC)c(=N)[nH]c1C 2356169172 VTHJPSMBJHGXEI-UHFFFAOYSA-N 278.739 3.140 0 50 CGAA CC(C)(C)NC(=S)NC12CC3CC(CC(C3)C1)C2 4948851 NPKKBRRDRRGAMP-UHFFFAOYSA-N 266.454 3.218 0 50 CGAA biogenic CCOC(=O)[C@@H]1CCCN(Cc2cc(C)ccc2C)C1 4977925 NYKDMPGOAZBWMG-OAHLLOKOSA-N 275.392 3.079 0 50 CGAA CNC(=O)c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 8424231 MEUKRNIOZKSYTG-UHFFFAOYSA-N 296.370 3.422 0 50 CGAA CC(C)(C)Nc1ccccc1NC(=O)COCC1CC1 225613718 XGHLAXDKXOSZIS-UHFFFAOYSA-N 276.380 3.262 0 50 CGAA COc1cc(-c2cccc(C(=O)O)c2)ccc1NC(C)=O 67774948 RCVNIORVGKCIPT-UHFFFAOYSA-N 285.299 3.019 0 50 CGAA C=Cc1cccc(CN(C)Cc2cnn(C)c2C)c1 67559951 WMKVBCBQRMQIIM-UHFFFAOYSA-N 255.365 3.004 0 50 CGAA Cn1ncc2[nH]c(-c3cccc(OC4CCCC4)c3)nc21 20537375 LWWKSJPZSQCNRM-UHFFFAOYSA-N 282.347 3.285 0 50 CGAA CO[C@H]1CCN(c2cc(Cl)nc(C3CC3)n2)[C@@H](C)C1 252498609 RGALMKZUQCAEFO-ONGXEEELSA-N 281.787 3.011 0 50 CGAA C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)CCc2ccncc2)C1 229282015 NSUWURFOIMPEIU-HYVNUMGLSA-N 286.419 3.441 0 50 CGAA COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 57664 QNKIRTADURZGPG-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro CCO[C@H](C)c1ccc(-c2ccc(CC(=O)O)cn2)cc1 215762026 HWOMIWRZIMJEBZ-GFCCVEGCSA-N 285.343 3.473 0 50 CGAA c1nc(-c2ccc(OC[C@@H]3CCCCO3)cc2)co1 606445452 XODBQHPVABCWTJ-AWEZNQCLSA-N 259.305 3.290 0 50 CGAA OC[C@@H](NCc1cccc(-c2ccccn2)c1)C1CCCC1 289547255 KBMMKHQJINNXSE-LJQANCHMSA-N 296.414 3.389 0 50 CGAA CC(=O)N1C[C@H](c2ccc(F)cc2)O[C@H](c2ccccc2)C1 144789418 KFDLVYOYKFOZSP-ZWKOTPCHSA-N 299.345 3.487 0 50 CGAA CCNC(=O)c1ccc(-c2cc(F)cc3cccnc23)nc1 97772869 YSNJSGVXPSODGL-UHFFFAOYSA-N 295.317 3.186 0 50 CGAA O=C(Nc1cccc(-n2cnnc2)c1)N1CCCCCCC1 97744911 ITPCENBCQATJBE-UHFFFAOYSA-N 299.378 3.065 0 50 CGAA Cc1nc(C(=O)NCc2ccc(C)c3ncccc23)cs1 952981493 WZRFOUBBNJMGMW-UHFFFAOYSA-N 297.383 3.238 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)c2ccco2)cc1 16183170 XWBPILHLIITGFE-LLVKDONJSA-N 259.305 3.169 0 50 CGAA C[C@@H]1CCC[C@@H](OCC(=O)Nc2ccccc2[C@@H](C)O)C1 170068808 IAIZNQCABFGLFV-MGPQQGTHSA-N 291.391 3.274 0 50 CGAA Cc1ccccc1CCC(=O)N1CC[C@@H](c2cccnc2)C1 572646070 NFTOPLJWRHSELY-GOSISDBHSA-N 294.398 3.339 0 50 CGAA Clc1ccccc1CN1CCN(C2CCCC2)CC1 19788709 XNPQSOOPOAYUJZ-UHFFFAOYSA-N 278.827 3.400 0 50 CGAA O=C(Nc1ccccc1)c1cncc(Br)c1 1505608 OLCNIPQERCZMGP-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA in-vitro C[C@@]12C[C@@H]1CN(Cc1cc3ccc(Cl)cc3nc1O)C2 1772815506 MVEDARIGHFKJKM-WBMJQRKESA-N 288.778 3.436 0 50 CGAA Cc1ccc(C(C)C)c(OC[C@@H](O)CNC2CCCC2)c1 5068097 BGYQTSBPTXZNPZ-INIZCTEOSA-N 291.435 3.390 0 50 CGAA COc1ccccc1CC(=O)N[C@@H]1CCCc2ccccc21 5442796 XAZSCXQLTLPIRJ-QGZVFWFLSA-N 295.382 3.432 0 50 CGAA C[C@@H](Sc1ccc2ccccc2n1)C(=O)N1CCCC1 11907386 TZNNGLCXYBCPID-GFCCVEGCSA-N 286.400 3.338 0 50 CGAA Cn1ccnc1CN1CCC[C@H](CCc2ccccc2)C1 11936758 YHDKDDLIBMRPEZ-QGZVFWFLSA-N 283.419 3.265 0 50 CGAA Cc1nc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)sc1C 13153037 HBRAKDLEZZNRHH-FOSCPWQOSA-N 292.404 3.094 0 50 CGAA C[C@@]12CC3CC(C(=O)NC[C@@H]4CCCO4)(C1)C[C@](C)(C3)C2 16551799 XZJJMKKHHBGVJA-UWUYSDQOSA-N 291.435 3.278 0 50 CGAA CCOc1ccc(N2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C2=O)cc1 18155179 UOYLIBCQUVINRK-HZPDHXFCSA-N 299.370 3.321 0 50 CGAA C[C@@H](Nc1nc(N)nc2ccccc12)c1ccccc1 128018470 VVCCEDZXRWDLBP-LLVKDONJSA-N 264.332 3.385 0 50 CGAA COc1ccc(OCc2noc([C@H](C)C3CC3)n2)cc1 242191274 XEFXIKYHGUXIBU-SNVBAGLBSA-N 274.320 3.171 0 50 CGAA CC1(C)CCN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CC1 555868179 ZZQRDPHNXCYDNY-UHFFFAOYSA-N 297.402 3.263 0 50 CGAA Cc1cc(N[C@@H](C)c2cc(CO)on2)ccc1Cl 926672443 SYRFXXIQDSILCH-VIFPVBQESA-N 266.728 3.302 0 50 CGAA CC(C)c1ccc(NC(=O)CN2CCCCC2)cc1 6725485 KJLBEJKHLXNRHN-UHFFFAOYSA-N 260.381 3.234 0 50 CGAA C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)C1CCCCCCC1 263507643 MMBLZSBLQXEDOA-TZMCWYRMSA-N 281.396 3.059 0 50 CGAA C[C@@H](NC(=O)CSc1ccccn1)c1ccccc1 51513 HZHTUZCZIRRQLH-GFCCVEGCSA-N 272.373 3.051 0 50 CGAA FC(F)(F)c1c2c(nn1-c1ccccc1)CCC2 1422326 KAKPABQLUODEAF-UHFFFAOYSA-N 252.239 3.380 0 50 CGAA CCNC(=N)NCc1nc(-c2ccc(Cl)cc2)cs1 2325720479 RZLFCPXVPWXEBU-UHFFFAOYSA-N 294.811 3.097 0 50 CGAA Cc1nc([C@H]2CCCN([C@@H]3CCC4(CCCC4)C3)C2)n[nH]1 2325774951 KGNTUXSMIQXMMI-LSDHHAIUSA-N 288.439 3.405 0 50 CGAA Cc1cc(NO)nc(-c2ccc(Br)cc2)n1 209716 BWZKTBHMPVLJSS-UHFFFAOYSA-N 280.125 3.016 0 50 CGAA O=C(CCc1ccccc1)N1C(=O)OC[C@H]1c1ccccc1 406514 UJNPHTQOGGMBMU-INIZCTEOSA-N 295.338 3.339 0 50 CGAA CCc1ccc(OCCn2cnc3ccccc3c2=O)cc1 2863090 SQALKRLLPVMJJG-UHFFFAOYSA-N 294.354 3.038 0 50 CGAA CCCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 2909004 BQYDDTOCUZSHOD-UHFFFAOYSA-N 299.326 3.426 0 50 CGAA COc1cc(-c2c(C)nn3cccnc23)ccc1C 2356168380 AYOBYHBTHNOENV-UHFFFAOYSA-N 253.305 3.022 0 50 CGAA CN(C)CCOC1c2ccccc2-c2ccccc21 4997211 KESXIGOGWNSOGK-UHFFFAOYSA-N 253.345 3.335 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)CSc1nccn1C 6369559 XPJQKQIDQFHWOZ-UHFFFAOYSA-N 285.372 3.185 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)Nc2cccc(C(=O)O)c2)c1 6704010 YVZLOBPNAQOQMP-GFCCVEGCSA-N 299.326 3.099 0 50 CGAA Cc1ccc(N[C@@H](C)C(=O)Nc2nc(C)cs2)cc1 7463799 AUIVYMICOGAETC-NSHDSACASA-N 275.377 3.199 0 50 CGAA Cc1ccc([C@@H]2C[C@H]2c2nc([C@H]3CCOC3)no2)s1 225416651 XTGTURYYIHWMLR-HBNTYKKESA-N 276.361 3.215 0 50 CGAA CCOC(=O)c1ccc(C)c(Oc2ccncc2)c1 115907437 ITIGVYYJNKVUQE-UHFFFAOYSA-N 257.289 3.359 0 50 CGAA Cc1ccc(OC2CCN(CCn3ccc(C)n3)CC2)cc1 20449290 SDYPIOZIBBRLPG-UHFFFAOYSA-N 299.418 3.043 0 50 CGAA COc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1OC 4242412 GYACTWDYQKDXNM-HNNXBMFYSA-N 278.735 3.439 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2c2ccccc2F)no1 21791279 RZXPHCPYNWGMLB-CQSZACIVSA-N 274.295 3.099 0 50 CGAA c1cc2c(-c3noc(CC[C@@H]4CCCCO4)n3)cc[nH]c-2n1 351153514 LEUOTOQXIZATIZ-NSHDSACASA-N 298.346 3.066 0 50 CGAA Cc1ccccc1-c1noc(CN(C)[C@H](C)c2ccon2)n1 65405495 HCDHLGFBEPCNSF-GFCCVEGCSA-N 298.346 3.226 0 50 CGAA Cc1ccc2c(C)c(C(=O)N(C)Cc3ccno3)oc2c1 65505380 HVARVFOWPHMEAZ-UHFFFAOYSA-N 284.315 3.310 0 50 CGAA C[C@@H](Oc1ccc(-c2ccncc2)cc1Cl)C(=O)O 32519471 NXRFEEGFYFABBT-SECBINFHSA-N 277.707 3.254 0 50 CGAA CN(C)Cc1cc(NC(=O)c2cscn2)ccc1Cl 328589362 KZPIIUDEPCYMTP-UHFFFAOYSA-N 295.795 3.110 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@@H]2CCC[C@H]2C)s1 252679667 PVGDRTXHPWJHEW-FOUMNBMASA-N 263.406 3.465 0 50 CGAA CC(C)n1cc(/C=C2/NC(=O)N=C2O)c2ccccc21 4123181 FIYHJTIJZUQAJY-KPKJPENVSA-N 269.304 3.243 0 50 CGAA Cc1cc([C@H](C)NC2CCN(Cc3ccccc3)CC2)no1 282874401 VJPPWEPSARJEBZ-HNNXBMFYSA-N 299.418 3.298 0 50 CGAA Oc1ccc(-c2cccc3ccnn23)cc1-c1ccno1 72152809 GSLBRSSCZPODOM-UHFFFAOYSA-N 277.283 3.362 0 50 CGAA Cc1ncsc1C(=O)Nc1ccc2nc(S)oc2c1 158372242 JHDVZVWHRBDQKX-UHFFFAOYSA-N 291.357 3.134 0 50 CGAA CCOc1cccc(CNC(=O)Cc2ccc(F)cc2)c1 48377401 UQBKJXYHQHSLIK-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1[C@@H](C)CCC[C@H]1C 241213431 KOSIBWFXOVEFRJ-LJISPDSOSA-N 282.428 3.022 0 50 CGAA CCOCCCC(=O)Nc1ccc(O)c(COC(C)C)c1 242302366 YRWZQVPRLCLPJY-UHFFFAOYSA-N 295.379 3.072 0 50 CGAA O=C(CCC1CCC1)N1CCCC[C@H]1c1ncc[nH]1 176291591 MFXADTACKGKLIA-ZDUSSCGKSA-N 261.369 3.044 0 50 CGAA CCOC(=O)[C@H](c1ccccc1C)N1CCCCC1 44124483 VBVKSFPTKAEQMI-HNNXBMFYSA-N 261.365 3.085 0 50 CGAA C[C@H](NC(=O)C(C)(C)N1CCCC1)c1ccc2[nH]ccc2c1 426370896 BSGYKSKKXHKNOC-ZDUSSCGKSA-N 299.418 3.220 0 50 CGAA C[C@H](c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1)N(C)C 96130387 BMDRKRXMOHTSQT-MRVPVSSYSA-N 284.285 3.113 0 50 CGAA CC(C)n1ccc(=NC(=O)Nc2ccc(Cl)cc2)[nH]1 359111323 BBQJUIPUJXVWOW-UHFFFAOYSA-N 278.743 3.183 0 50 CGAA CC[C@@H](CN[C@@H]1CCn2ccnc21)Oc1ccccc1C 296862009 NOZRXFJMBHMYML-LSDHHAIUSA-N 285.391 3.084 0 50 CGAA Cc1c(F)cccc1C(=O)N(C)Cc1cc(C2CC2)on1 299778169 GTWSCQVKBAUIAV-UHFFFAOYSA-N 288.322 3.272 0 50 CGAA CC[C@H](C)N(C=O)Cc1cccc(OCc2ccccn2)c1 1875324954 DXZKRTJEXFSZLM-HNNXBMFYSA-N 298.386 3.418 0 50 CGAA Brc1ccc(Br)c2[nH]ncc12 89196533 MUHVCDFIOFMKQV-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA in-vitro CC[C@]1(C)Oc2ccc(NCc3ccc(CO)o3)cc2O1 170604043 KNSZUYPEGTZVIV-MRXNPFEDSA-N 289.331 3.281 0 50 CGAA CC1(C)Cc2cccc(CN3CC[C@H](OC(F)F)C3)c2O1 585080754 SGUCSKMLUCLNOU-ZDUSSCGKSA-N 297.345 3.214 0 50 CGAA CS[C@H](C)C(=O)N(Cc1ccsc1)c1cccnc1 193500934 UHQRMESUMITECZ-LLVKDONJSA-N 292.429 3.428 0 50 CGAA CCOC(=O)c1c(C)cc(Br)cc1C 306403427 SYKVHWNJNNJHBG-UHFFFAOYSA-N 257.127 3.243 0 50 CGAA COc1nc(NCc2c(C)ccc3ncccc23)ncc1F 1772705531 XPLZYCMERNSXFV-UHFFFAOYSA-N 298.321 3.093 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccon1 13746924 RXSYDPWWIPCJDV-UHFFFAOYSA-N 260.337 3.220 0 50 CGAA Cc1ccc(OCCOCCN2CCCCC2)cc1C 16666933 OSVIPOUOVPUYTI-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA O=C(O)CC[C@@H]1CCCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 250801222 BNCRNGGYBZXFCL-XQLPTFJDSA-N 293.407 3.059 0 50 CGAA C[C@@H](c1ccccc1)N(CC1CC1)C[C@H]1CCCN1 300189550 BFHYKONEHGHPNH-WMLDXEAASA-N 258.409 3.212 0 50 CGAA CC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 37611 SHDNVJZKSDDEFW-UHFFFAOYSA-N 267.328 3.461 0 50 CGAA CC(C)(C)NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 40814 HOSDHQCITBURAR-CBAPKCEASA-N 264.196 3.492 0 50 CGAA CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12 79893 IHGRXBMSSFFTJL-UHFFFAOYSA-N 298.136 3.121 0 50 CGAA CNC(=O)Oc1c(Cl)cc(Cl)cc1Br 398388 ICWWIGQDLQLQPG-UHFFFAOYSA-N 298.951 3.474 0 50 CGAA Cc1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 571013 HWBUUVZCYUTCFJ-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA CC(C)n1nc(O)c2c1NC(=O)CSC21CCCCC1 4487101 UFOLOVKBNCYIFT-UHFFFAOYSA-N 295.408 3.014 0 50 CGAA COc1ccccc1NC1CCN(Cc2ccccn2)CC1 4749438 GRBNZKGFJXPURM-UHFFFAOYSA-N 297.402 3.167 0 50 CGAA C[C@H](CN(C)C)OC(=O)c1ccc(Cl)cc1Cl 4776108 CVCZHQBRAFHFAW-MRVPVSSYSA-N 276.163 3.100 0 50 CGAA O=C(c1cccnc1)N1C(=O)c2cccc3cccc1c23 4942519 CLACDDAWBPYPHD-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA COc1cc(OC)c(OC)cc1CNCc1ccccc1 6004340 QCHCKOLOQOXTEJ-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA Fc1ccc(C2(CNc3ncnc4oncc34)CCC2)cc1 225503806 YBLQQOANDHIWNC-UHFFFAOYSA-N 298.321 3.291 0 50 CGAA CCc1ccc(-c2noc(-c3c(C)nn(C)c3C)n2)cc1 417266076 BSHBUHMTUGWADD-UHFFFAOYSA-N 282.347 3.316 0 50 CGAA Cc1cc(NC(=O)CCC2CC2)n(C2CCCC2)n1 20136746 QCRQWCSPSLWYIB-UHFFFAOYSA-N 261.369 3.435 0 50 CGAA COc1cccc(CCC(=O)Nc2cnn(C(C)C)c2)c1 66673494 LYRULNAQMNFGTQ-UHFFFAOYSA-N 287.363 3.044 0 50 CGAA Cc1nc(C)n(Cc2nc(-c3sccc3C)oc2C)n1 67921072 XALGOOHJMMBFCD-UHFFFAOYSA-N 288.376 3.277 0 50 CGAA c1ccc(Cc2n[nH]c(CCc3cccs3)n2)cc1 65431982 QPGANDWMOCAFRG-UHFFFAOYSA-N 269.373 3.242 0 50 CGAA C[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 156823 RJMIEHBSYVWVIN-LLVKDONJSA-N 281.311 3.035 0 50 CGAA biogenic,world CCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1 3052602 PRAOODXNYBSHBW-UHFFFAOYSA-N 293.754 3.154 0 50 CGAA C[C@@H]1CC[C@](C)(NC(=O)c2scnc2Cl)C1 2325810426 KTVUJPRUSMMCRE-HQJQHLMTSA-N 258.774 3.105 0 50 CGAA COCCOC1CCN(CC[C@H](C)c2ccc(C)o2)CC1 215445721 VVHRBJPQDOUDNG-AWEZNQCLSA-N 295.423 3.209 0 50 CGAA CN(C)CC[C@@H]1CCCCN1Cc1ccc(Cl)o1 215866048 FZLIFZGPGADKSR-LBPRGKRZSA-N 270.804 3.239 0 50 CGAA CN1CCC(N(Cc2ccncc2)C[C@@H]2CC=CCC2)CC1 72153691 YXELGGXCJOVLRI-QGZVFWFLSA-N 299.462 3.334 0 50 CGAA CN(C)c1ccc(CN2CCCC[C@H]2c2ccccn2)cn1 214986166 ZAMMRCIVMVSZTR-KRWDZBQOSA-N 296.418 3.270 0 50 CGAA COc1cccc(Nc2nc3c(Cl)ncnc3s2)c1 71257063 QRTGIYHLXPAIDL-UHFFFAOYSA-N 292.751 3.492 0 50 CGAA O=C(NCCCc1ccncc1)c1cccc(Cl)c1 222552713 YZZXDPMYOIZDFH-UHFFFAOYSA-N 274.751 3.098 0 50 CGAA CCCc1ccc(CN2CCOC3(CCOCC3)C2)cc1 178598225 QXDIFFKJIMPKBY-UHFFFAOYSA-N 289.419 3.021 0 50 CGAA C/C=C/CC(=O)N1CCC[C@@H](c2nccn2CCCC)C1 95359800 FLHFPUFFBTZYGR-SJDLMVEWSA-N 289.423 3.355 0 50 CGAA CC(C)Oc1ccccc1-c1ccc(C(N)=O)cc1 96132118 YMSLSSNLFZCGPO-UHFFFAOYSA-N 255.317 3.240 0 50 CGAA O[C@H]1C[C@@H](c2cc(NCCC3=CCCCC3)ncn2)C1 240971682 UBASGZKTTOXJIE-OKILXGFUSA-N 273.380 3.017 0 50 CGAA CCCSCC(=O)N[C@@H](C)c1nc2cc(C)ccc2[nH]1 299796005 MFKXZTLLUFSDML-NSHDSACASA-N 291.420 3.192 0 50 CGAA CCCn1ncc(C(=O)N[C@@H](C)Cc2ccsc2)c1C 823033349 SNILNJWYPXOODN-NSHDSACASA-N 291.420 3.024 0 50 CGAA CC[C@@H](NC(=O)c1csc(C(C)C)n1)c1ncc(C)[nH]1 670452814 DTUOUCPIJNCQJZ-SNVBAGLBSA-N 292.408 3.179 0 50 CGAA CC(F)(F)c1cncc(C2=CNC3=NCCCC3=C2)c1 1875305411 CTYUFXOPVWVETJ-UHFFFAOYSA-N 275.302 3.256 0 50 CGAA CC[C@H]1C=CCN1C(=O)CN1CCC(c2ccccc2)CC1 952990730 SSXQPIICOBXPPB-SFHVURJKSA-N 298.430 3.043 0 50 CGAA COc1c(C(C)=O)cc2c3c(c(=O)oc2c1C)CCCC3 888088430 YRQPCSVRIMUPBR-UHFFFAOYSA-N 286.327 3.191 0 50 CGAA C[C@@H](c1ccc(F)cc1F)n1cc([C@H]2CCCCO2)nn1 881268421 WNVHGMVCPMVYTD-ZUZCIYMTSA-N 293.317 3.407 0 50 CGAA O=Cc1c(F)cc(Br)c(F)c1Br 36532823 JHBCDZGCXCISAL-UHFFFAOYSA-N 299.896 3.302 0 50 CGAA COc1ccc([C@@H]2CCN(c3ncc(Cl)cn3)C2)cc1 301488693 JVHUWGCMSACJBR-GFCCVEGCSA-N 289.766 3.133 0 50 CGAA O=C(Nc1cccnc1O)C1CC2(CCCCC2)C1 667617283 NBVFHAXCEIYYEM-UHFFFAOYSA-N 260.337 3.086 0 50 CGAA O=Cc1ccc(OC(=O)Cc2ccccc2)c(Cl)c1 858503 WXYPAHAKCRKMKP-UHFFFAOYSA-N 274.703 3.301 0 50 CGAA C[C@H]1CCC[C@@H](/C=C/Nc2ccc(C(=O)O)c(O)c2)C1=O 1776111226 HPNWCUFVPULAMQ-IJUHFESZSA-N 289.331 3.021 0 50 CGAA COc1ccc(Nc2nc3ccccc3c(=O)s2)cc1 4117066 OURWHMJWOZLIBB-UHFFFAOYSA-N 284.340 3.409 0 50 CGAA ClC1(Cl)C[C@@H]1Cc1ccc2c(c1)OCCO2 5582942 JCKUBPUPHIBVLJ-VIFPVBQESA-N 259.132 3.194 0 50 CGAA COc1cc(OC)cc(C(=O)N2[C@@H](C)CCC[C@H]2C)c1 12406803 VOZOBWMNFQCMFX-TXEJJXNPSA-N 277.364 3.107 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)CCc1ccccc1 13328515 PIFDMWXHOBDMIV-LBPRGKRZSA-N 286.375 3.297 0 50 CGAA CCC[C@H](C(=O)c1ccc(OC)cc1)N1CCCC1 13682087 HWYVHRCKBXGZLV-OAHLLOKOSA-N 261.365 3.142 0 50 CGAA in-vitro O=C(COc1ccc(F)cc1F)Nc1ccc(Cl)cn1 16602354 UISRGXYQJOROQK-UHFFFAOYSA-N 298.676 3.031 0 50 CGAA c1cncc(Cc2noc(-c3ccc4cc[nH]c4c3)n2)c1 19789822 QADJHIUNPTWPRE-UHFFFAOYSA-N 276.299 3.204 0 50 CGAA CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 6741702 ZOLYBNIYYBWSQD-UHFFFAOYSA-N 298.342 3.299 0 50 CGAA CN1CCc2cc(-c3ccc4c(c3)CC(C)(C)N4)cnc21 1875251485 NZGOTAMNVIDXQZ-UHFFFAOYSA-N 279.387 3.488 0 50 CGAA CC(C)(C)OC(=O)NCCCC(=O)c1ccccc1 8700981 BAEFUAYRWLKGRC-UHFFFAOYSA-N 263.337 3.174 0 50 CGAA in-vitro Cc1noc(C)c1CNC(=O)[C@]1(C)CC[C@H](C)C1(C)C 335250430 OPIXBHUUJVAHDZ-QFYYESIMSA-N 278.396 3.370 0 50 CGAA Cc1cc(C)c2cc(C(=O)OC[C@@H]3CCCOC3)[nH]c2c1 766304134 RDFDJZMNRZNVRQ-CYBMUJFWSA-N 287.359 3.368 0 50 CGAA CSc1ccccc1[C@@H](C)NC(=O)NCC(F)F 252489653 JVNJWOHKBKFTTE-MRVPVSSYSA-N 274.336 3.034 0 50 CGAA Cc1ccc(CNC(=O)N[C@@H]2CCc3ccc(F)cc32)nc1 584228767 NVYKCDAPCCZBBR-MRXNPFEDSA-N 299.349 3.016 0 50 CGAA CNC(=O)c1ccccc1Sc1ccc2cn[nH]c2c1 34639527 JBFLDDCNCFRBIG-UHFFFAOYSA-N 283.356 3.074 0 50 CGAA in-vitro COc1nc(C2=CCCN(C(=O)OC(C)(C)C)C2)cs1 844234992 SNOYCKUAGQBWBN-UHFFFAOYSA-N 296.392 3.176 0 50 CGAA C1=CC[C@@H](CN2CCN(Cc3ccccc3)CC2)CC1 19634935 VMOVHEKNZJZXFB-GOSISDBHSA-N 270.420 3.161 0 50 CGAA COc1ccc(NCc2cccc(OC)c2OC)cc1 410114 OVEIGINAHPKHQL-UHFFFAOYSA-N 273.332 3.325 0 50 CGAA COc1ccc(CNCc2cccc(F)c2)c(OC)c1 5005519 CDNYMYVSISPXEF-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA O=C(Nc1cccnc1)c1cc(F)c(F)cc1Cl 61919 AFSAUZSFNXGFQJ-UHFFFAOYSA-N 268.650 3.266 0 50 CGAA O=C1Cc2ccccc2[C@@H](c2ccccc2Cl)N1 163616 VLNJXJOOMLSKGD-HNNXBMFYSA-N 257.720 3.102 0 50 CGAA Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C)c1 301000 PNCQDOWVNWILKC-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA Cc1cccc(N2C[C@@H](c3nc4ccccc4[nH]3)CC2=O)c1 529887 HKNBJHARVLODQL-ZDUSSCGKSA-N 291.354 3.392 0 50 CGAA O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(F)c1 1429806 VEULKRYMXABOMR-UHFFFAOYSA-N 295.317 3.323 0 50 CGAA C[C@@H](CC(=O)Nc1ccccc1)N1CCCC[C@H]1C 4579029 ZJMPXXSPWMRTMS-KGLIPLIRSA-N 260.381 3.278 0 50 CGAA Cc1cc(O)cc(C)c1C(=N)c1ccc(N(C)C)cc1 4773356 SZCLXUWMAMRHKN-UHFFFAOYSA-N 268.360 3.491 0 50 CGAA Cc1cc(C)nc(NC(=O)c2csc3c2CCCC3)n1 4801850 AMIPMSCJNYDACB-UHFFFAOYSA-N 287.388 3.286 0 50 CGAA Cc1nc2ccccc2c(O)c1CN1CCC(C)CC1 8700823 CDQDRPNWRSZQLX-UHFFFAOYSA-N 270.376 3.481 0 50 CGAA Nc1nnc(SCc2cnc3ccccc3c2)n1C1CC1 281189695 BPACSALQPITTJS-UHFFFAOYSA-N 297.387 3.036 0 50 CGAA CCC(C)(C)c1ccc(CN2C[C@@H](C)CS2(=O)=O)cc1 419076898 WQOHGKQNOHXKHA-CYBMUJFWSA-N 295.448 3.156 0 50 CGAA OCc1ccc(CN2CC[C@@H](c3ccccc3Cl)C2)o1 65432580 TUVZBSKEAWOUFR-GFCCVEGCSA-N 291.778 3.415 0 50 CGAA COC[C@@H](C)NCCc1c(OC)ccc2ccccc12 65404561 VUJJHORLIRHWHH-CYBMUJFWSA-N 273.376 3.015 0 50 CGAA OCCCCn1ccc2cc(Br)ccc21 128676846 VWKYGTIUZHAUHK-UHFFFAOYSA-N 268.154 3.176 0 50 CGAA CNC(=O)Cc1ccc(-c2ccc([C@H](C)OC)cc2)cc1 67741975 RIQBBCAFDRHIIF-ZDUSSCGKSA-N 283.371 3.350 0 50 CGAA OCCCn1ccnc1C(c1ccccc1)c1ccccc1 71735652 SQSYDLVPEWMPCP-UHFFFAOYSA-N 292.382 3.446 0 50 CGAA O=C(CC1CC1)Nc1ccc(-n2cnc3ccccc32)nc1 361668493 ZWRKEAYQSNSTQE-UHFFFAOYSA-N 292.342 3.159 0 50 CGAA CCONC(=O)N[C@H](c1ccc(Cl)cc1)C(F)(F)F 153759789 YIMWDQHSWJTEKL-SECBINFHSA-N 296.676 3.194 0 50 CGAA CCCC[C@H]1CCCN1C(=O)c1sc(N)nc1CC 71416410 BCUWMFGWHAZEMD-JTQLQIEISA-N 281.425 3.083 0 50 CGAA CC[C@H]1CCCN1C(=O)c1cc(-c2ccccc2)[nH]n1 340561198 JTEXBFQTRBDKAY-ZDUSSCGKSA-N 269.348 3.091 0 50 CGAA CCN(CC)[C@@H]1CCN([C@@H]2CCCc3ccccc32)C1=O 367066753 KOPFUCISRRHUBD-IAGOWNOFSA-N 286.419 3.007 0 50 CGAA CN(CCCn1cccn1)Cc1ccc(C(F)(F)F)cc1 215477256 OGUHTLIPXXIHLZ-UHFFFAOYSA-N 297.324 3.424 0 50 CGAA CCCc1nnc2sc(Cc3c[nH]c4ccccc34)nn12 71771322 GOZZNBNBQABCQD-UHFFFAOYSA-N 297.387 3.210 0 50 CGAA COc1cc(Nc2cc(C)ns2)cc(OC)c1 1175102157 UHMYTEIOVJQWKJ-UHFFFAOYSA-N 250.323 3.212 0 50 CGAA Cc1c[nH]c([C@@H](C)NC(=O)CCCc2ccc(F)cc2)n1 220306781 RZGAVBSRELSDEP-GFCCVEGCSA-N 289.354 3.057 0 50 CGAA O=C(NCC1(C2CC2)CCC1)N1CCC[C@H]1c1ccc[nH]1 133193642 ZPUPESNDNFNSKD-HNNXBMFYSA-N 287.407 3.442 0 50 CGAA COCOc1ccc(C(F)(F)F)cc1Br 220388302 GPUPMZUQWRJRKB-UHFFFAOYSA-N 285.059 3.451 0 50 CGAA Cn1nc(-c2ccccc2)c2[nH]c(-c3ccco3)nc21 48435769 CXZXJXFTBPIWKP-UHFFFAOYSA-N 264.288 3.223 0 50 CGAA CCN1CCC(N2CCC[C@H]3CCCC[C@H]32)CC1 230136413 MCSMIHDZYAGZDX-GDBMZVCRSA-N 250.430 3.125 0 50 CGAA C[C@@]12CC3CC(C(=O)NC[C@H]4CCCO4)(C1)C[C@](C)(C3)C2 239248066 XZJJMKKHHBGVJA-HARIEKMUSA-N 291.435 3.278 0 50 CGAA CCN1CCC(CC(=O)N2CC[C@@H]2c2ccccc2)CC1 95363970 GKQLJLOQRCUFTG-QGZVFWFLSA-N 286.419 3.082 0 50 CGAA CCn1nc(C)c(NC(=O)N[C@H](C)c2cccs2)c1C 179515920 YTMUHSMHKMUBAE-SECBINFHSA-N 292.408 3.464 0 50 CGAA O=C(Nc1ccc(F)cc1F)N[C@@H]1COC2(CCCC2)C1 96141359 KDCOYAUDWRSPSG-NSHDSACASA-N 296.317 3.188 0 50 CGAA Cn1c(C2CC2)nc2cc(CNC(=O)CCC3CC3)ccc21 294330706 RPONBCKVFCQUJZ-UHFFFAOYSA-N 297.402 3.257 0 50 CGAA CSc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 352730691 KAUZKRYZAFVBIP-TXEJJXNPSA-N 299.461 3.075 0 50 CGAA C[C@H](CC(C)(C)c1ccccc1)NC(=O)Cn1cccc1 820996370 GCWZNOKQWCYTQG-OAHLLOKOSA-N 284.403 3.361 0 50 CGAA CCn1c(C)cc2cc(NC(=O)[C@H]3CCCO3)ccc21 823582493 CUXGRWOLRKMWJG-OAHLLOKOSA-N 272.348 3.087 0 50 CGAA O=C([C@@H]1CCC2(CC2)C1)N1CC[C@@H](c2ccc(F)nc2)C1 1875311697 KENPGUMSQOSRAO-TZMCWYRMSA-N 288.366 3.117 0 50 CGAA Cc1ccccc1Cc1nnc2n1CCCCCC2 630950846 GFWALQMWYGEXSW-UHFFFAOYSA-N 255.365 3.294 0 50 CGAA O=C([C@@H]1CC[C@@H]2C[C@H]2C1)N1CCC[C@@H](c2cccnc2)C1 633532656 CDRSHQBECNLLAG-SRABZTEZSA-N 284.403 3.224 0 50 CGAA C[C@H](C(=O)N[C@H]1CCCOc2ccccc21)c1ccncc1 585089590 ZLSFYTGWQUFVNE-BBRMVZONSA-N 296.370 3.215 0 50 CGAA CSC[C@H](C)C(=O)Nc1ccc2c(C)noc2c1 585130862 DVAVAIYEGXVZCA-QMMMGPOBSA-N 264.350 3.074 0 50 CGAA Cc1cnc(-c2noc(C[C@@H]3CCc4ccccc43)n2)nc1 680760554 FOQYQOOPKBZXPO-ZDUSSCGKSA-N 292.342 3.108 0 50 CGAA CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccccc1 189357486 ISAKLMIUQQJRNB-OCCSQVGLSA-N 276.380 3.259 0 50 CGAA Cc1cc(C)n(C[C@@H](C)N2CCC(c3ccncc3)CC2)n1 1506396225 DJPOVHDRDRZRNZ-MRXNPFEDSA-N 298.434 3.163 0 50 CGAA CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 147146 APRDZWCUGARFII-NYYWCZLTSA-N 298.317 3.436 0 50 CGAA Cc1ncc(NC(=O)c2ccc(Br)o2)s1 336602884 AEZHBQVCPIEZIN-UHFFFAOYSA-N 287.138 3.059 0 50 CGAA CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1 471885 XSHVSBDEZGKYPG-UHFFFAOYSA-N 253.301 3.266 0 50 CGAA C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccco2)N[C@H]1c1ccco1 5730031 DJJVQCGLMLNPSW-DHPDLVEQSA-N 259.305 3.100 0 50 CGAA CCOc1ccccc1C(=O)Oc1ccc(NC(C)=O)cc1 12137958 KSFIFHUJDDDLEU-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA Cc1ccc([C@H](CNC(=O)c2ccccc2)N2CCCC2)o1 15860210 CADPDLCGZPBBLQ-INIZCTEOSA-N 298.386 3.155 0 50 CGAA C[C@H]1CCCC[C@@H]1NC(=O)COc1ccccc1Cl 999735 KIMIAPVLABVEQV-AAEUAGOBSA-N 281.783 3.414 0 50 CGAA CCCCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S 2858292 QVCBIHBBWSZPGZ-UHFFFAOYSA-N 293.392 3.425 0 50 CGAA O=C(Nc1cccc(-c2csnn2)c1)c1ccco1 6697988 GJWKEGHJAUNVSR-UHFFFAOYSA-N 271.301 3.050 0 50 CGAA Cc1ccc(C(C)(C)NC(=O)CCOc2ccccc2)cn1 390833076 BSJATXUFPLYYEV-UHFFFAOYSA-N 298.386 3.210 0 50 CGAA Fc1ccc(OCc2nc3ccccc3[nH]2)c(F)c1 1772491469 FACJNQOSUVAZDC-UHFFFAOYSA-N 260.243 3.420 0 50 CGAA COc1cc(CNc2ccccc2)cc2c1OCO2 243740 OJMGNBHPBKCNGS-UHFFFAOYSA-N 257.289 3.036 0 50 CGAA O=C(NCc1ccccc1)[C@H]1C[C@H]1c1ccccc1 342933 NTQWGHKRZKZVRL-HOTGVXAUSA-N 251.329 3.107 0 50 CGAA O=C(Cn1ccc2ccccc21)NC1CCCCC1 4676573 DKEMNCAHTQEUDQ-UHFFFAOYSA-N 256.349 3.090 0 50 CGAA O=C(NC[C@H]1CCCO1)c1cc2c(s1)CCCCCC2 12941424 SFWCJFCFGXOKHJ-CYBMUJFWSA-N 293.432 3.316 0 50 CGAA CC[C@@H](CC(=O)Nc1c[nH]c2nccc-2c1C)C(F)F 2325799115 VZKNWXCPOUMONM-VIFPVBQESA-N 281.306 3.443 0 50 CGAA CC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 96542 CYIVBBGXBGMIPL-OAHLLOKOSA-N 297.354 3.225 0 50 CGAA NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1 116323 RUEFVAKVNKCOBJ-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2COc3ccccc3O2)c(C)c1 121198 RBRWVDUSJVEWBD-INIZCTEOSA-N 297.354 3.390 0 50 CGAA Nc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1 193369 MODPOLBGQUBGFN-UHFFFAOYSA-N 264.284 3.182 0 50 CGAA COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C)CC2 320695 ORJVQPIHKOARKV-HNNXBMFYSA-N 295.382 3.456 0 50 CGAA biogenic,in-vitro CC(=O)S[C@@H](CC(=O)O)c1nc2ccccc2s1 552569 JWWLKAGPOHICPO-JTQLQIEISA-N 281.358 3.092 0 50 CGAA Cc1ccc(Nc2ncc3c(n2)C[C@@H](C)CC3=O)cc1 10156835 BAFPXHFNDNHTER-LLVKDONJSA-N 267.332 3.294 0 50 CGAA Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)cc1 54965226 BXNQHFXIEKKDBA-MSOLQXFVSA-N 295.382 3.295 0 50 CGAA O=C(O)c1ccc(CNCCc2c[nH]c3ccccc23)cc1 10475283 PDRPWWPVHZTGER-UHFFFAOYSA-N 294.354 3.198 0 50 CGAA biogenic CC[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 9061962 GKGFQRJVDYACOV-SSDOTTSWSA-N 282.192 3.070 0 50 CGAA CCOc1cccc(NC(=O)COc2ccccc2C)c1 9816469 QBUHEBNKEILGHP-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA CC(C)CSCCCOc1ccc2c(c1)CN(C)C2=O 350146708 MRYYVZUQHVNQDC-UHFFFAOYSA-N 293.432 3.430 0 50 CGAA Oc1ccc(-c2noc(-c3cc(O)nc(C4CC4)c3)n2)cc1 350587387 WSUPQMKVESCURW-UHFFFAOYSA-N 295.298 3.087 0 50 CGAA Cc1cnc(C)c(-c2cccc(-c3ccn[nH]3)c2)n1 32541219 UBNKPKFQPZEBAS-UHFFFAOYSA-N 250.305 3.151 0 50 CGAA COC(=O)c1sccc1OCc1ccc(OC)cc1 1400561 LQWNIDRBNIHBFV-UHFFFAOYSA-N 278.329 3.122 0 50 CGAA Cc1ccc(CN(C)Cc2cnc(-c3ccccn3)nc2)o1 216548726 XUXMBVPMZYOZOB-UHFFFAOYSA-N 294.358 3.072 0 50 CGAA Cc1ccc(-c2ccccc2CN2CCC[C@@H](CO)C2)o1 215294177 ADNAYSWVHBTRHE-OAHLLOKOSA-N 285.387 3.459 0 50 CGAA Cc1cc(O)nc2cc(C(=O)N3CCC[C@@H]3C3CC3)ccc12 368046185 ZFGYRXPZQZBQCQ-MRXNPFEDSA-N 296.370 3.263 0 50 CGAA Cc1occc1CN(C)C(=O)C(C)(C)c1ccc(O)cc1 241338572 MBXBDGHCYKQDFH-UHFFFAOYSA-N 287.359 3.230 0 50 CGAA C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccoc1C1CC1 369745339 MOCGBBKEUYICDF-JTQLQIEISA-N 296.326 3.144 0 50 CGAA c1cc(-c2nc(-c3cocn3)no2)cc([C@@H]2CCCOC2)c1 333250032 YBICJDJRAAZJHX-CYBMUJFWSA-N 297.314 3.286 0 50 CGAA c1nc(N2CCCC[C@H]2c2cc[nH]n2)c2sccc2n1 288906481 IZUCKGKNMSWHFA-LBPRGKRZSA-N 285.376 3.146 0 50 CGAA C[C@@H]1C[C@@H](C)[C@@H](c2nc(-c3ccc(Cl)o3)no2)O1 289028199 JCEFMUNDHBCCRF-XSSZXYGBSA-N 268.700 3.469 0 50 CGAA Cc1nnc(-c2cccc(-c3c(C)n[nH]c3C)c2)o1 426641521 LOWYWIOPYNKTMM-UHFFFAOYSA-N 254.293 3.052 0 50 CGAA Cc1nc(C(=O)N2CCC[C@H]2c2ccco2)cs1 96163477 XBMLVJCFXUIKFH-NSHDSACASA-N 262.334 3.022 0 50 CGAA CCSCCc1nc(C)nn1Cc1ccc(F)cc1 96165299 HOIFHHCWKBVLMU-UHFFFAOYSA-N 279.384 3.070 0 50 CGAA COc1ccc(-c2ccc3ncnc(N)c3c2)c(C)c1 96136936 CUOSNXVZEBMNDI-UHFFFAOYSA-N 265.316 3.196 0 50 CGAA COCc1[nH]nc(C)c1-c1cccc([C@@H](C)OC)c1 96165909 HNMDFSFFEAECMJ-LLVKDONJSA-N 260.337 3.239 0 50 CGAA CCc1c(-c2nc([C@@H]3CCOC3)no2)[nH]c2ccccc12 96130263 WQYSAZGQXUYRTF-SNVBAGLBSA-N 283.331 3.284 0 50 CGAA C[C@H](NC[C@@H](O)c1ccc(Cl)cc1)c1cccc(O)c1 181541944 KHRCGWMMODXFQU-MEDUHNTESA-N 291.778 3.430 0 50 CGAA Cc1nc2ccccc2nc1CS[C@H]1CCCOC1 272491166 SEECLZUQENDQEP-LBPRGKRZSA-N 274.389 3.350 0 50 CGAA CCCc1ccc(OCCNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 823010928 XJHFQTFDXIYWGL-SOLBZPMBSA-N 299.414 3.346 0 50 CGAA C[C@H](Nc1ccc(C(F)(F)F)cn1)c1cnccn1 585092283 NAOYPIHHFPWLHT-QMMMGPOBSA-N 268.242 3.064 0 50 CGAA c1cc([C@H]2CCCO2)sc1CN1CCc2nocc2C1 670450624 LOXAYXAAUYFFNE-CQSZACIVSA-N 290.388 3.146 0 50 CGAA c1cnc(Nc2ccc(-c3ccns3)cc2)nc1 1875341796 IHUQFVUWDLDJKH-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1 72118775 DBISXWCOHGUFSF-UHFFFAOYSA-N 283.360 3.161 0 50 CGAA in-vitro C[C@@H]1CN([C@H](C(=O)O)c2ccc(Cl)cc2)[C@@H](C)[C@@H]1C 1594503425 YLHKYCFOLSMSNC-PUHVVEEASA-N 281.783 3.442 0 50 CGAA Cc1c(NC(=O)c2ccc3ncsc3c2)n[nH]c1C1CC1 747333865 LFGASJDECNULIF-UHFFFAOYSA-N 298.371 3.458 0 50 CGAA COc1cccc(OC)c1-c1ccc2c(=O)[nH]ccc2c1 1506396810 GQIOESPRFNONJK-UHFFFAOYSA-N 281.311 3.212 0 50 CGAA COc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1 512635 FUWSURJQINANKT-JXMROGBWSA-N 271.291 3.486 0 50 CGAA Cc1c(F)ccc(-c2ccc(CC(=O)N(C)C)cc2)c1O 1772702604 DEPFZBBDOGRCFP-UHFFFAOYSA-N 287.334 3.137 0 50 CGAA CCCOc1cccc(C(=O)N2CCC(C)CC2)c1 16604650 NSAKIEUUGRDBCT-UHFFFAOYSA-N 261.365 3.348 0 50 CGAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccon1 16605452 JQIZBNRXYYYXDG-LLVKDONJSA-N 280.711 3.124 0 50 CGAA O=C(O)c1cc(Cl)c(Cl)c(Br)c1 162573674 DNBQQKJUGWWBLT-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)C[C@@H]1CCc3ccccc31)C2 1857705948 BYUPWVVSDDEZHG-HNNXBMFYSA-N 292.382 3.352 0 50 CGAA N[C@H](c1ccccc1)c1ccc(Br)cc1 572829 CUGXLVXNFZFUFF-CYBMUJFWSA-N 262.150 3.497 0 50 CGAA in-vitro O=C(N[C@@H]1CCc2cc(F)ccc21)c1cc(C2CC2)no1 225644278 FSWIPZSETRHTBB-CYBMUJFWSA-N 286.306 3.108 0 50 CGAA O=C(O)[C@@H]1CCN(C(=O)CCC2CCC2)c2ccccc21 669434982 PKHUPAHALPEFHM-CQSZACIVSA-N 287.359 3.172 0 50 CGAA Cc1cccn2cc(C(=O)Nc3n[nH]cc3C3CC3)cc12 823476006 USRRQUCJQGQZTH-UHFFFAOYSA-N 280.331 3.101 0 50 CGAA CC(C)SCCN1CCN(C)CC12CCCCC2 253393972 VMTIVSHXOFJYSH-UHFFFAOYSA-N 270.486 3.078 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccsc2)CC1 55543016 ZZGVVQKLUXPJRL-UHFFFAOYSA-N 272.417 3.379 0 50 CGAA CC1(C)CC(NC(=O)CCc2cn[nH]c2)CC(C)(C)C1 299756002 GZTZEPKPYKEJSP-UHFFFAOYSA-N 277.412 3.063 0 50 CGAA c1ncc(CSCCc2ccc3c(c2)OCCO3)s1 2325756898 WGXHKQSIBKACRJ-UHFFFAOYSA-N 293.413 3.390 0 50 CGAA c1cc(-c2cccc3snnc23)c2ncoc2c1 2325824104 PHKAJXYNOKFCGK-UHFFFAOYSA-N 253.286 3.500 0 50 CGAA CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 102544 SJFQOWJAHKBZKQ-UHFFFAOYSA-N 291.372 3.058 0 50 CGAA CCOC(CSc1nc2ccccc2[nH]1)OCC 202633 FXMBZVIVLSFXRU-UHFFFAOYSA-N 266.366 3.054 0 50 CGAA COc1cccc2cc(-c3csc(C)n3)c(=O)oc12 308309 RYBJCTPQEWCHRM-UHFFFAOYSA-N 273.313 3.234 0 50 CGAA biogenic COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1 393546 UYMKSOUAEXWFOT-UHFFFAOYSA-N 278.695 3.185 0 50 CGAA COc1ccc(CCNCc2cccc(OC)c2)cc1 2573287 QEFDRDWIZOFOPB-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA Cc1cccc(C(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1 4108073 LGPDJCYYDDYYIY-CYBMUJFWSA-N 294.354 3.373 0 50 CGAA CC(=O)Nc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 8700550 WLZCFUJEUPUUEL-UHFFFAOYSA-N 279.343 3.481 0 50 CGAA Cc1cc(O[C@H](C)C(=O)NC(C)(C)C)ccc1Cl 52410822 HHUZDERMXWLDAB-SNVBAGLBSA-N 269.772 3.330 0 50 CGAA CC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31 55439768 GQGLLSNQXNYARP-KRWDZBQOSA-N 282.387 3.232 0 50 CGAA biogenic O[C@@H]1C(Br)=C[C@@]23C=CC=C[C@]12CCCC3 101038070 ITCLKBWWVBDKIL-AGIUHOORSA-N 267.166 3.313 0 50 CGAA Cc1ccccc1N(C=O)C(=O)[C@@H]1[C@@H](C)[C@H]2C=C[C@H]1C21CC1 101856841 YAHGUTOHXUAZFR-KLZNWCGWSA-N 295.382 3.333 0 50 CGAA Cc1ccc(O[C@H](C)CC[C@H](C)N2CCOCC2)cc1 22064976 GJFRILIBKQXQBC-JKSUJKDBSA-N 277.408 3.263 0 50 CGAA COc1cccc2ccc(-c3cnc(SC)nc3)nc12 20601466 JJNKPCAMYCHLKH-UHFFFAOYSA-N 283.356 3.422 0 50 CGAA Cn1c(=O)oc2cc(NC[C@@H]3C[C@H]3c3ccccc3)ccc21 348258429 KEXDRFWRYHABJK-ZFWWWQNUSA-N 294.354 3.347 0 50 CGAA Cc1nn(C)cc1NC(=S)Nc1cccc(Cl)c1C 2798896 IAOGAXQEQHRJIP-UHFFFAOYSA-N 294.811 3.499 0 50 CGAA Cc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)c(C)c1 2759781 ZSIJASKJNPOPPM-UHFFFAOYSA-N 297.280 3.308 0 50 CGAA O=C(O)[C@H](CC1CCCCC1)NCc1ccccc1 125242657 WTDFUDAYEVDUCA-HNNXBMFYSA-N 261.365 3.200 0 50 CGAA O=C(Cc1noc2ccccc12)N[C@H]1CCCc2occc21 124989457 UZEXUWRSZZPXHA-ZDUSSCGKSA-N 296.326 3.157 0 50 CGAA CC1=CC[C@@H]2CN(Cc3ccnc(C(C)C)n3)C[C@@H]2C1 71614421 CZELIHKZQYYLED-CABCVRRESA-N 271.408 3.388 0 50 CGAA Cc1c(C(=O)NCc2coc3ccccc23)cnn1C(C)C 356013667 NPAFTASKBUHIIW-UHFFFAOYSA-N 297.358 3.449 0 50 CGAA CC(C)c1nnc(N2CC[C@H](Cc3ccccc3)C2)o1 450348953 MNHAQARWJUIBLZ-CQSZACIVSA-N 271.364 3.262 0 50 CGAA Cc1cnc(CN(C)Cc2c(F)ccc(Cl)c2F)[nH]1 216492602 YFMWPPLCVFGFFC-UHFFFAOYSA-N 285.725 3.282 0 50 CGAA CCc1nn(C)c(Cl)c1CN(C)[C@@H]1CCOC(C)(C)C1 216333572 DLUPDYDSZFLEIQ-LLVKDONJSA-N 299.846 3.025 0 50 CGAA CC(C)c1cc(N[C@@H](C)CCCC(C)(C)O)ncn1 95391193 YMBGQHCYXFFDFZ-LBPRGKRZSA-N 265.401 3.342 0 50 CGAA Cc1cnccc1-c1ccc(NC(=O)NC2CC2)cc1 96133378 LHPXTIKIJBDJTF-UHFFFAOYSA-N 267.332 3.341 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@H]2[C@H]1N=NN2c1ccccc1 239284687 BXFFCCHZYGRDBR-OLZWRCARSA-N 251.333 3.453 0 50 CGAA C[C@H]1CCCCN1CCN(C)Cc1ccc2c(ccn2C)c1 230529326 QZFXEHOHWLYLLM-INIZCTEOSA-N 299.462 3.485 0 50 CGAA CC1(C)CN(C(=O)CC[C@@H]2CCCNC2)c2ccccc21 621639107 LLSVHBBCOISXTR-AWEZNQCLSA-N 286.419 3.091 0 50 CGAA Cc1nnc(CN(C)Cc2cccc3cnccc23)s1 668774376 WIFKIXIBNLGCJP-UHFFFAOYSA-N 284.388 3.027 0 50 CGAA CC[C@H](C)[C@@H](NC(=O)Nc1conc1C)C(F)(F)F 888047252 RQVMUMCTEMJAAS-IMTBSYHQSA-N 279.262 3.082 0 50 CGAA COc1ccc(OCCN[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 16293965 MPRONTYUTNVFNX-JKIFEVAISA-N 277.408 3.488 0 50 CGAA Cc1oc(C(C)(C)C)cc1CNc1cnccc1CO 893196478 BCCMEXKLLJRYJT-UHFFFAOYSA-N 274.364 3.385 0 50 CGAA CC(C)C1(O)CCN(C(=O)C[C@H](C)c2ccccc2)CC1 1348255166 XTSNDGFEHALNKN-HNNXBMFYSA-N 289.419 3.190 0 50 CGAA Cc1nc(C(C)C)sc1CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 1565509052 RULNZMOAZPXSSO-XQQFMLRXSA-N 290.432 3.403 0 50 CGAA CC[C@]1(CO)CCCN(c2cccc(C(F)(F)F)n2)C1 275063544 WUGFRVBGYHEWBD-ZDUSSCGKSA-N 288.313 3.089 0 50 CGAA COc1ccc(CCCN(C)[C@@H](C)c2cnccn2)cc1 170596948 PHOIPROARKMBRT-AWEZNQCLSA-N 285.391 3.111 0 50 CGAA C[C@@H]1CCC[C@H](CC(=O)NCC2(O)CCCCCC2)C1 170633122 HKARKNGAQDZRRP-CABCVRRESA-N 281.440 3.404 0 50 CGAA FC(F)(F)c1ncccc1-c1nc(-c2ccccn2)no1 191300053 PEOQYHHOEUVRKO-UHFFFAOYSA-N 292.220 3.212 0 50 CGAA Clc1cc(NCc2cc[nH]n2)ccc1Br 193641169 LAQZYSGONNHMRX-UHFFFAOYSA-N 286.560 3.438 0 50 CGAA COc1cc(SC)ccc1NCc1cscn1 194499820 FXWXKQJBHDHNQE-UHFFFAOYSA-N 266.391 3.486 0 50 CGAA CC(=O)c1sc(NCCc2ccccc2)nc1C 1017429 DDGAJTSTLITUJK-UHFFFAOYSA-N 260.362 3.309 0 50 CGAA CN(C)c1ccc(C(=S)N2CCCCCC2)cc1 1057757 LCXVGNOQGLAQCQ-UHFFFAOYSA-N 262.422 3.304 0 50 CGAA aggregator Ic1cccc2ccccc12 1699892 NHPPIJMARIVBGU-UHFFFAOYSA-N 254.070 3.444 0 50 CGAA in-vitro Cc1cccc(N2COc3cc4c(cc3C2)OCO4)c1 427590 ILGMCUHGZQMCJC-UHFFFAOYSA-N 269.300 3.080 0 50 CGAA Brc1ccnc2[nH]cc(Br)c12 16678066 AAHGADLNTUOUFU-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA in-vitro CCN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O 5046786 WYDHPIUDWDNCDZ-UHFFFAOYSA-N 294.354 3.056 0 50 CGAA CC[C@@H](OC(C)C)c1nnc2n1-c1ccccc1OC2 1772812242 DMHOHKSQVLFALW-GFCCVEGCSA-N 273.336 3.036 0 50 CGAA CCc1cc2c(=O)c(-c3ccccn3)coc2cc1O 5686757 TYSJVTCXISNKKV-UHFFFAOYSA-N 267.284 3.123 0 50 CGAA biogenic Cc1ccccc1CS(=O)(=O)Nc1ccc(F)c(F)c1 16577799 RUPULVBKWUXYIC-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA CCOc1ccc(NC(=O)Nc2ccccn2)cc1 6715114 KTOJMEFTTHPHMV-UHFFFAOYSA-N 257.293 3.124 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)Nc1cc(F)ccc1F 6731778 JBBPFNPAXDGTFD-UHFFFAOYSA-N 292.241 3.338 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2cccnc2)cc1C 4973685 LMYMVTRUEMZAPU-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA CCCCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 4559456 VYLHPBYBMIUBKF-UHFFFAOYSA-N 280.393 3.427 0 50 CGAA Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12 2568376 GUOQUXNJZHGPQF-UHFFFAOYSA-N 278.237 3.119 0 50 CGAA biogenic,in-vivo Cc1ccc(C(N)=O)cc1-c1cnc2cc(F)ccc2c1 1875250517 HUZCSFWWRZNXKA-UHFFFAOYSA-N 280.302 3.448 0 50 CGAA Cc1cnc2c(OC[C@H]3CCCOC3)cccc2c1 902905041 NNQLWHIVBOSYLH-ZDUSSCGKSA-N 257.333 3.349 0 50 CGAA Cc1cc(O)cc(NC(=O)c2ccc(-c3cn[nH]c3)cc2)c1 1648387234 ZESZSBGATDSIMH-UHFFFAOYSA-N 293.326 3.343 0 50 CGAA C[C@H](Oc1cccc2ccccc12)C(=O)N1CCCC1 12380369 HUQFQHXQRKJDAN-ZDUSSCGKSA-N 269.344 3.230 0 50 CGAA FC(F)c1nnc(NCc2ccc3c(c2)CCO3)s1 153407576 MVYOZQMOLKNFEO-UHFFFAOYSA-N 283.303 3.023 0 50 CGAA Cc1nc(C)c(CN(C)Cc2ncccc2C)s1 67974805 HTJRSPPKQOEESZ-UHFFFAOYSA-N 261.394 3.095 0 50 CGAA O=C(O)[C@@H]1CC12CCN(Cc1sccc1Cl)CC2 405384897 FVVWKWKOVKANRV-VIFPVBQESA-N 285.796 3.088 0 50 CGAA C[C@H](c1cccs1)N(C)CCn1cc(Cl)cn1 459293304 FJGRQIYTQZDPPP-SNVBAGLBSA-N 269.801 3.291 0 50 CGAA O=S(=O)(Nc1ccncc1)c1ccc2ccccc2c1 34190 BBWGPIDZFDTEQA-UHFFFAOYSA-N 284.340 3.036 0 50 CGAA CN1CCC[C@H]1c1ccc(-c2ccnn2CC2CC2)nc1 2325778271 NUTTULPRUDSJIL-INIZCTEOSA-N 282.391 3.122 0 50 CGAA COc1ccc(CCN[C@@H]2CCCC[C@H]2C)cc1OC 263235 KYBPMCAXERXFFP-UKRRQHHQSA-N 277.408 3.415 0 50 CGAA CCc1cc(C(=O)O)c(NC(=O)c2ccccc2F)s1 445813 KOQJQKDSXPGBGT-UHFFFAOYSA-N 293.319 3.400 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1C 475630 DHSCEGXKLZVSEC-UHFFFAOYSA-N 281.421 3.095 0 50 CGAA Cc1ccc(-c2nc3ccccn3c2C=O)c(C)c1 1527062 YPEPKMWTDCIKIM-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA O=C(Nc1ccc(Br)cc1)c1ccc(O)cc1 1606586 ULMRVNFPWNBHDJ-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1 6742674 VZZYEDHBCKEPIG-VHMBPLKRSA-N 287.359 3.071 0 50 CGAA COCc1ccc(CN2CCC[C@@H]2c2cccnc2)o1 348889093 BXDVOARXRSURKW-MRXNPFEDSA-N 272.348 3.158 0 50 CGAA CCn1c(NCc2ncc(Cl)n2C)nc2ccccc21 225431844 MOGNSJBYDJBUJF-UHFFFAOYSA-N 289.770 3.055 0 50 CGAA CCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1 22462839 GZEZTNYDZOLJKN-UHFFFAOYSA-N 294.314 3.147 0 50 CGAA COc1ccc(Cc2noc(-c3ccoc3)n2)cc1F 328593726 BDMISLYBJTZUJZ-UHFFFAOYSA-N 274.251 3.068 0 50 CGAA C[C@H]1C[C@@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1 281698386 SOSFAGSMJRHMOJ-FZMZJTMJSA-N 282.815 3.381 0 50 CGAA CC(C)c1nnsc1CNc1ccc2cc[nH]c2n1 72152859 NPQDDJDBYMZTAG-UHFFFAOYSA-N 273.365 3.150 0 50 CGAA CC1CCC(N(C(=O)CCCCCCN)C2CC2)CC1 236665638 YCPSDUFDMCKAPP-UHFFFAOYSA-N 280.456 3.465 0 50 CGAA CCN(Cc1ccncc1Cl)C[C@@H]1CCCCO1 215635149 BDVVFZGLVKIMMB-ZDUSSCGKSA-N 268.788 3.126 0 50 CGAA Cc1ccc([C@@H]2CC(=O)Nc3c2c(O)nn3C(C)C)cc1C 72119299 AYLRTWGLFUSXDM-ZDUSSCGKSA-N 299.374 3.261 0 50 CGAA O=c1oc2ccccc2n1CCN1CCC[C@@H]1c1ccco1 219234336 ZCJAEJJHBNYNHV-CYBMUJFWSA-N 298.342 3.025 0 50 CGAA Cc1nc2ccc(-c3cn[nH]c3)cc2c2c1C[C@H](C)O2 426604558 QCHFUORCFGCIOX-VIFPVBQESA-N 265.316 3.257 0 50 CGAA C[C@H]1CCC(C)(C)N1C(=O)c1cc(-c2ccoc2)[nH]n1 616177547 GYYHLTRTAYSOPM-JTQLQIEISA-N 273.336 3.073 0 50 CGAA NC(=O)c1ccc(-c2cc(F)cc(Cl)c2)s1 534662466 VYFNQPZAGFFUKJ-UHFFFAOYSA-N 255.701 3.307 0 50 CGAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)c1cccnc1 725346628 OXDIRZXOGVKTCK-UHFFFAOYSA-N 299.330 3.055 0 50 CGAA OC[C@@H]1CCC[C@H]1N[C@H]1CCSc2ccc(F)cc21 685939662 BASBTHJSDCVHTO-GDLCADMTSA-N 281.396 3.113 0 50 CGAA Cc1nn(C)cc1/C=C/c1ccc2cc(C(=O)O)ccc2n1 164357594 QZLVTLNWELWJKV-QPJJXVBHSA-N 293.326 3.145 0 50 CGAA C[C@H](c1noc(-c2c[nH]nc2-c2cccnc2)n1)C1(C)CC1 1875285957 IDLQDXUJQYZCOG-SNVBAGLBSA-N 295.346 3.425 0 50 CGAA Fc1ccc2ccccc2c1OC[C@@H]1C[N@]1CC1CC1 1875379024 MEEQBFLUDGABJX-LIRRHRJNSA-N 271.335 3.452 0 50 CGAA C=CC(=O)N(Cc1ccc(Cl)cc1)c1cnn(C)c1C 1875389046 ZQQYEDWHLSECOW-UHFFFAOYSA-N 289.766 3.101 0 50 CGAA Cc1c(C(=O)Nc2cnoc2C(C)C)ccc2cncn12 1336054172 SLEMGZZSRAWTLC-UHFFFAOYSA-N 284.319 3.006 0 50 CGAA CCc1onc(C)c1Cn1c(C(=O)O)cc2ccccc21 1776007056 UPSUVVNUOQLBER-UHFFFAOYSA-N 284.315 3.247 0 50 CGAA Cc1ncn(C)c1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1 1565513374 SVSYYIVBCCRVOS-CVEARBPZSA-N 297.402 3.185 0 50 CGAA CC[C@H](C)[C@H](NC(=O)c1ccc(O)cc1F)C(F)(F)F 408514860 SYYQMNPQVFPJON-CPCISQLKSA-N 293.260 3.238 0 50 CGAA C[C@]1(Cc2ccccc2)CCCN1C(=O)c1cncc(O)c1 274443359 IMPGTKCFCOGXPP-GOSISDBHSA-N 296.370 3.025 0 50 CGAA Cc1n[nH]c(C(C)C)c1C(=O)N1CCCC[C@H](C)C1 186438442 PCDKPGKQFKRRAL-NSHDSACASA-N 263.385 3.104 0 50 CGAA CC(C)(C)CCNC[C@@H]1CC(=O)Nc2ccccc21 170087145 ISEMFKOZUJVQTC-LBPRGKRZSA-N 260.381 3.138 0 50 CGAA O=C(CC1CC1)Nc1cc(F)ccc1OCC1CC1 170611750 OMLGRSVPHRUTSG-UHFFFAOYSA-N 263.312 3.353 0 50 CGAA CCN(CCN[C@H](C)c1ccc2ccccc2n1)C1CC1 170669947 XDUABQPQNAFBPG-CQSZACIVSA-N 283.419 3.370 0 50 CGAA COc1ccc(N[C@H](C)c2ccc(NC(C)=O)cc2)cn1 170604068 NNYUQZKYMWDDNB-LLVKDONJSA-N 285.347 3.222 0 50 CGAA CCn1cc(OCC(=O)Nc2ccc(C(C)C)cc2)cn1 191990647 UFOYYMRNSVDEJE-UHFFFAOYSA-N 287.363 3.044 0 50 CGAA Cc1noc2ncnc(Nc3ccc(OCC4CC4)cc3)c12 192454344 UJUSBRUNCZXGFY-UHFFFAOYSA-N 296.330 3.459 0 50 CGAA OC[C@H]1CCCCCN1Cc1ccccc1OC(F)F 97394499 VTMSDEMRWZBRHJ-CYBMUJFWSA-N 285.334 3.025 0 50 CGAA O=C(Oc1cccc(Oc2ccccc2)c1)N1CCOCC1 614504 CDZAYIXPPFOQCK-UHFFFAOYSA-N 299.326 3.310 0 50 CGAA C[C@@H]1CCN(C(=O)Nc2nc(C(F)(F)F)cs2)C1 225530188 DXTXDHKGCOFPIL-ZCFIWIBFSA-N 279.287 3.036 0 50 CGAA CCC1(c2noc(C3CCOCC3)n2)CCCC1 225555369 GQGBAUFWPYWDQA-UHFFFAOYSA-N 250.342 3.185 0 50 CGAA Cc1cc(NC(=O)c2cnco2)cc(C)c1Cl 669635349 CQPUFSSIRIZSSC-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1c1nc(-c2ccsc2)no1 252496536 PKSMLYQRCVVRDN-WDEREUQCSA-N 264.350 3.327 0 50 CGAA CN(C)c1nc(-c2ccccc2O)nc2ccccc12 751749 PHLWOEBBOPNRIU-UHFFFAOYSA-N 265.316 3.068 0 50 CGAA Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C)c1 468670 LELAMRYVNAFWMF-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCC(C)C)cc1 469646 XQTJKFMMNJUYEI-GFCCVEGCSA-N 251.395 3.248 0 50 CGAA OCC1(CN[C@H](C2=CCCCC2)C2CCCCC2)COC1 1616034369 CTHSHAMGMLZTCG-QGZVFWFLSA-N 293.451 3.034 0 50 CGAA O=C(NCc1cccc(Br)c1)c1cccs1 13327418 SIJDBOGOWOYBQD-UHFFFAOYSA-N 296.189 3.441 0 50 CGAA COc1ccc(Nc2nc(O)c3ccccc3n2)cc1 13658214 RUQRTWVOLCHSEV-UHFFFAOYSA-N 267.288 3.088 0 50 CGAA biogenic CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1 1402728 UGZRWWMMFZYIMZ-UHFFFAOYSA-N 289.404 3.205 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)no1 4268379 WOTFBUYOCUKRDO-UHFFFAOYSA-N 294.738 3.433 0 50 CGAA Cc1csc(NC(=O)c2ccc(-c3cncnc3)cc2)n1 200573876 TWMZGULWXZLETN-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA CC(=O)Oc1cccc(C(=O)NC2CCCCCC2)c1 4842895 QMIJPOBLKHSTBE-UHFFFAOYSA-N 275.348 3.065 0 50 CGAA COc1ccc([C@@H](C)NC(=O)C2CCCCC2)cc1OC 6741877 SNXIRGYIQNQSFR-GFCCVEGCSA-N 291.391 3.461 0 50 CGAA COc1cccc(OCCOc2ccccc2F)c1 6412992 FTTRSMQOSHXTDJ-UHFFFAOYSA-N 262.280 3.292 0 50 CGAA CC(=Cc1ccccc1)CN1CCC[C@@H](CCC(N)=O)C1 1857531817 DFBNOGSLOXRTIC-KRWDZBQOSA-N 286.419 3.067 0 50 CGAA c1cncc(-c2nc3n(n2)C2(CCC2)Nc2ccccc2-3)c1 408525780 FBHJRMWVJIHZIC-UHFFFAOYSA-N 289.342 3.269 0 50 CGAA N[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)c1ccccc1 237833280 YUCYTYGEVVVTGC-MSOLQXFVSA-N 294.398 3.440 0 50 CGAA CC(C)(CNc1ccc(C(N)=O)c(F)c1)c1ccccc1 241121847 JEGSKIHOTMPWHG-UHFFFAOYSA-N 286.350 3.314 0 50 CGAA Cc1ccc(NC(=O)CSc2ccccc2)c(O)c1 5066001 QBIZEGJFZSORDU-UHFFFAOYSA-N 273.357 3.431 0 50 CGAA C[C@](O)(CNCc1ccc2c(c1)CCCC2)C1CCC1 2325841911 JMTCJBGEAHHGJC-SFHVURJKSA-N 273.420 3.206 0 50 CGAA COc1ccccc1-c1ccc(F)c2c1CCNC2 904741859 LUXZIUDGGLZNKI-UHFFFAOYSA-N 257.308 3.147 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@H]1COc2ccccc2O1 130427 PVNAGGKXCYFHLA-MRXNPFEDSA-N 297.354 3.336 0 50 CGAA OCc1cccnc1Sc1ccc(Cl)cc1 168682 ILHJCKVEPXJJQB-UHFFFAOYSA-N 251.738 3.379 0 50 CGAA O=C(NCCc1ccc(F)cc1)c1ccc(Cl)cc1 303763 HDYIGQQADCTGTB-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA biogenic COc1cccc(NC(=O)Cc2ccc(C)cc2)c1 466407 HAEKSIYYADPCJA-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA biogenic O=C(NCCc1c[nH]c2ccccc12)NC1CCCCC1 471396 KCDMMBIOAIEAKL-UHFFFAOYSA-N 285.391 3.342 0 50 CGAA CCCc1cc(C(=O)NC2CCN(CCC)CC2)cs1 1460326 NYRMCHPSIKHTQF-UHFFFAOYSA-N 294.464 3.305 0 50 CGAA CO[C@@H](C)c1n[nH]c(=Nc2c(C)cccc2C)s1 2356157364 HKZKPJAOYRYADQ-JTQLQIEISA-N 263.366 3.028 0 50 CGAA Brc1cccc(-c2nnc3n2CCCCC3)c1 4111528 NZYZRDCUROHPJS-UHFFFAOYSA-N 292.180 3.434 0 50 CGAA COc1ccc(-c2ccc(CNC[C@@H](C)O)o2)cc1Cl 4344244 AWEZFGYWQMKKIQ-SNVBAGLBSA-N 295.766 3.079 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN[C@H]2CCOC2)o1 225501807 HCGQBJBJNPYKMN-LBPRGKRZSA-N 275.323 3.273 0 50 CGAA CC(C)c1ccsc1C(=O)N1CCC[C@]2(CCNC2)C1 343514434 JSMNKFBAEJYKTJ-MRXNPFEDSA-N 292.448 3.087 0 50 CGAA CCn1cc(CN(Cc2ccoc2)CC(C)C)cn1 55245302 JFABXUJGSGMBQQ-UHFFFAOYSA-N 261.369 3.154 0 50 CGAA O=C(N[C@H]1CCCc2occc21)[C@@H]1C[C@H]2CC[C@H]1C2 247738912 MPVUORIHFSLLII-VTPLQMEGSA-N 259.349 3.209 0 50 CGAA O=C(c1cc(C2CC2)n[nH]1)N1CCCC[C@@H]1c1cccnc1 67843462 SBQUJDCKKZNRQI-MRXNPFEDSA-N 296.374 3.050 0 50 CGAA Clc1ccc(-c2nccn2CCc2c[nH]cn2)cc1 67713992 DHCNTDPVQZDBLI-UHFFFAOYSA-N 272.739 3.169 0 50 CGAA CCc1ncc2c(n1)CN(c1cc(C)c3ccccc3n1)C2 67641334 FINGJEVBXIVULI-UHFFFAOYSA-N 290.370 3.416 0 50 CGAA C[C@H](c1ccc(-c2ccccc2CO)cc1)N(C)C 65435094 LAMFINZHDOBTMA-CYBMUJFWSA-N 255.361 3.469 0 50 CGAA c1cnn(CCC2CCN(Cc3ccsc3)CC2)c1 65535868 JIKHIAJYXCPXSD-UHFFFAOYSA-N 275.421 3.247 0 50 CGAA CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1cccc(Cl)c1F 230160160 HWVNWGRIOQCRKW-OASPWFOLSA-N 298.741 3.449 0 50 CGAA CC(=O)NCc1cccc(-c2ccc(-n3cccn3)cc2)c1 65395732 CAGYBAOOWBDMQQ-UHFFFAOYSA-N 291.354 3.175 0 50 CGAA CCSC[C@@H](C)NCc1cc(-c2ccco2)on1 67514148 JFDPWMAVMRIZTA-SNVBAGLBSA-N 266.366 3.166 0 50 CGAA COCC1(CNc2ncc(Cl)cc2F)CCC1 281960405 QSNILQMWETWTJP-UHFFFAOYSA-N 258.724 3.103 0 50 CGAA O=C(Cc1ccsc1)N=c1cc(C2CCCCC2)[nH][nH]1 330220247 KSDVJUFNVNPJLO-UHFFFAOYSA-N 289.404 3.122 0 50 CGAA CC[C@H]1[C@@H](C)C[C@H]2[C@H]3CCC(OC)(OC)[C@H]3CC(=O)[C@H]12 71786238 JPHPRAHEHKLXCB-ADTJTSRMSA-N 280.408 3.273 0 50 CGAA O=C(NCCSCc1ccco1)c1cccc(F)c1 72446779 QJLHDCFPZFHHPI-UHFFFAOYSA-N 279.336 3.082 0 50 CGAA C[C@H](C(=O)O)[C@H](NCc1ccccc1)c1ccccc1 71772766 SPAKTFKLVJTMBS-BBRMVZONSA-N 269.344 3.238 0 50 CGAA C[C@@H]1CC(NC(=O)c2ccc(N(C)C)c(F)c2)C[C@@H](C)C1 606818990 JUTDAZIJHLQJFX-RYUDHWBXSA-N 292.398 3.446 0 50 CGAA CC(C)CCN1NC2(CCCCCCC2)NC1=S 334161100 SZNYNJYGQZGRBN-UHFFFAOYSA-N 269.458 3.168 0 50 CGAA O=C(N[C@@H]1CC12CCCCC2)c1cccnc1N1CCCC1 180660046 DHNVWABJOFABGU-OAHLLOKOSA-N 299.418 3.134 0 50 CGAA Cc1cc(C)c(-c2nc(-c3cccnn3)no2)cc1C 91474656 IOYWEDOUFUXLPO-UHFFFAOYSA-N 266.304 3.119 0 50 CGAA CCOc1ccc2ccccc2c1-c1nc2c([nH]1)CCNC2 97743636 RRCTXOJFZXGLOM-UHFFFAOYSA-N 293.370 3.274 0 50 CGAA CC1(NCc2cccc3ccccc23)CCOCC1 183867980 BKHZFATVPQWIBT-UHFFFAOYSA-N 255.361 3.499 0 50 CGAA c1ccc(N2CC[C@@H](NCCCOC3CCCC3)C2)cc1 534653898 WKGKKPKKWVNKCY-MRXNPFEDSA-N 288.435 3.204 0 50 CGAA CC[C@H](NC(=O)c1cc(C)n(CC)c1C)c1cccnc1 534655979 OFJJTBBFRBBTGK-INIZCTEOSA-N 285.391 3.401 0 50 CGAA CSCC[C@H](C)NCc1nc(-c2ccccc2F)no1 670474342 FFAGPTYQKSOIEW-JTQLQIEISA-N 295.383 3.107 0 50 CGAA O=C(O)CCc1cccc(C(=O)OCc2ccccc2)c1 1875391510 KNPCSFBQYMVWOB-UHFFFAOYSA-N 284.311 3.061 0 50 CGAA CC1(NC2CC(c3ccccn3)C2)CC(F)(F)C1 1875392204 DVQCQSRCGRZFIT-UHFFFAOYSA-N 252.308 3.105 0 50 CGAA COC(=O)c1[nH]c2ccccc2c1-c1ccnc(C)c1 1875339360 GTKOQLGURIADML-UHFFFAOYSA-N 266.300 3.325 0 50 CGAA Cc1nc(CC(=O)Nc2cccc(-c3cnc[nH]3)c2)cs1 952984958 PDOZRRHLPUDMDF-UHFFFAOYSA-N 298.371 3.023 0 50 CGAA O=C(N[C@@H]1CCOC12CCCCC2)c1cccc2[nH]ccc12 888302756 CZULYTGXWXHTQA-MRXNPFEDSA-N 298.386 3.390 0 50 CGAA C[C@@H]1CCCN(C(=O)CN2CCC[C@H]2c2cccs2)C1 245901496 DSEYULQGXJHJHQ-KGLIPLIRSA-N 292.448 3.144 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)CC[C@@H]1CCNC1 134489222 IETVUNUTZUTRCA-RBSFLKMASA-N 280.456 3.097 0 50 CGAA C[C@H](CC(=O)N(C)c1cc(Br)ccn1)C1CC1 1775998179 AWFHUIZZVMDHTN-SECBINFHSA-N 297.196 3.243 0 50 CGAA Cc1ccccc1-c1nsc(N2Cc3ccncc3C2)n1 1186740263 VHSDBIJHCCTSSV-UHFFFAOYSA-N 294.383 3.429 0 50 CGAA C[C@@H](N[C@@H]1CCN(c2ncccc2F)C1)C1CCCCC1 168139985 CVGHJFOVFWSTAB-UKRRQHHQSA-N 291.414 3.358 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1ccnc(F)c1 169617364 GZVYVJHMNKJECP-BNOWGMLFSA-N 278.371 3.411 0 50 CGAA CC1CCC(N2C[C@H](C(=O)OCC(C)(C)C)CC2=O)CC1 170623357 LHZJUCDCWIJAMA-ROKHWSDSSA-N 295.423 3.003 0 50 CGAA COc1cccc(OCc2cnc(Cl)s2)c1 86777209 IFLOYIJOTQJSBF-UHFFFAOYSA-N 255.726 3.384 0 50 CGAA Cc1cc(C)nc(CN[C@@H]2CC3C[C@H]4CC2C[C@@H](C3)C4)n1 1506403493 SJVHOVATERTOOT-RNONSGAXSA-N 285.435 3.398 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)NCc1ccc(F)cc1 580033 WMFNDGOUMIDOHV-INIZCTEOSA-N 287.334 3.300 0 50 CGAA COc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)cc1 614965 JEKAOSXHOUVAAD-UHFFFAOYSA-N 299.436 3.188 0 50 CGAA O=C1O[C@@H](c2ccccc2)C[C@@H]1C(=O)c1ccccc1 393504 GEILAGHXJZORHE-HUUCEWRRSA-N 266.296 3.174 0 50 CGAA CC(C)(C)OC(=O)CCSCCc1ccncc1 591129675 BDFMTYDOYCQRDE-UHFFFAOYSA-N 267.394 3.089 0 50 CGAA Cc1cc(C)cc(NC(=O)N2CC[C@@H](O)C[C@@H]2C2CC2)c1 1772706863 WHKFTCAHULYSNF-HZPDHXFCSA-N 288.391 3.071 0 50 CGAA Cc1c(F)ccc(-c2nnc(O)c3ccccc23)c1O 1772702547 KPZUWSXHZJAIKD-UHFFFAOYSA-N 270.263 3.156 0 50 CGAA COc1ccc(/C=C(\C(=O)O)c2ccccc2)cc1 12576663 NHUQYXSTNXLJIW-PTNGSMBKSA-N 254.285 3.320 0 50 CGAA Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCCC[C@H]1C 5627791 ISSLDRBNLUULRT-TZMCWYRMSA-N 285.391 3.040 0 50 CGAA CCC(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1OC 4869889 OUTODGSDIVTHFG-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA CC[C@@H](Nc1ncnc2ccc(C)nc12)c1ccncc1 1857672170 AKHTVVAYEKKAFS-CYBMUJFWSA-N 279.347 3.291 0 50 CGAA Fc1cc(Cl)ccc1OC[C@@H]1CC2CCN1CC2 1857685338 RTPRSZBKUDTDIW-LBPRGKRZSA-N 269.747 3.342 0 50 CGAA CN1CCc2cc(-c3ncccc3C(F)(F)F)cnc21 1875248581 YUZHUGXPYSKOOL-UHFFFAOYSA-N 279.265 3.155 0 50 CGAA C[C@@H]1COCC[C@@H]1c1noc(C23CCC(CC2)C3)n1 334148620 BIEMNGAUZKPATA-AKUZOMFGSA-N 262.353 3.041 0 50 CGAA C[C@H]1CC(NC(=O)Cc2coc3ccccc23)C[C@H](C)O1 552384884 COFIEKLWKLJQGT-RYUDHWBXSA-N 287.359 3.048 0 50 CGAA C[C@H]1CCO[C@H](C(=O)Nc2cccc(Cl)c2N(C)C)C1 340974273 HNTVFQYZCHDEEJ-GWCFXTLKSA-N 296.798 3.160 0 50 CGAA CC(C)c1ccoc1C(=O)N1CCC[C@@H](c2cc[nH]n2)C1 375043317 ONXRPDVEXVWDIS-GFCCVEGCSA-N 287.363 3.146 0 50 CGAA CC(C)c1cccc(C[S@@](=O)Cc2nncs2)c1 905205481 LTVBBIXAQKFOQT-GOSISDBHSA-N 280.418 3.110 0 50 CGAA C[C@@H]1CCN[C@H](C)[C@@H]1NC(=O)c1cc2ccccc2s1 261732323 LHRIYRDTCJLUIO-UEKVPHQBSA-N 288.416 3.018 0 50 CGAA COc1cccc(NC(=O)CCc2ccccc2)c1 37713 CVKXTORLXIAVKW-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 57128 WKPDXBXNJWWWGQ-UHFFFAOYSA-N 266.344 3.248 0 50 CGAA biogenic,in-vivo COc1ccc2[nH]cc(CCNC(=O)c3ccccc3)c2c1 75063 DWVGVBWQQYLAFO-UHFFFAOYSA-N 294.354 3.149 0 50 CGAA biogenic COc1ccc(CC(=O)Nc2cccc(F)c2)cc1OC 121789 UWRSSMWHTMIKJP-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA biogenic Cc1ccc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)cc1 153463 LVVQDBRGDIYKFU-INIZCTEOSA-N 295.338 3.167 0 50 CGAA NCC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2 287387 VOIZDQSLTVNUIJ-OAHLLOKOSA-N 269.344 3.090 0 50 CGAA biogenic O=C(CSc1ccc(Cl)cc1)NCc1ccccn1 307096 BHMAMSSLSRQMBJ-UHFFFAOYSA-N 292.791 3.144 0 50 CGAA Cc1ccc(C(=O)O[C@@H](C)C(=O)c2ccccc2)cc1 312775 ZKMNTCZFMLRVAQ-ZDUSSCGKSA-N 268.312 3.423 0 50 CGAA COc1c(C)cc(-c2cnc3c(OC)nccn23)cc1C 2356153963 CFAMBMWUPZFDIE-UHFFFAOYSA-N 283.331 3.030 0 50 CGAA O=c1[nH]c(CSCc2ccccc2)nc2ccccc12 4251128 KHMYWAFMCIQGFH-UHFFFAOYSA-N 282.368 3.357 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)c1cccc(N)c1 7468125 MLQFDBVYRGHPHB-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA Cc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1 57531013 GBYXDWUJHCUWGC-UHFFFAOYSA-N 278.237 3.119 0 50 CGAA Cc1ccc(-c2cc(C(F)F)n3ncnc3n2)cc1 2800180 WNKYWCLYXSEKHI-UHFFFAOYSA-N 260.247 3.037 0 50 CGAA CO[C@](F)(C(=O)SC1CCCCC1)C(F)(F)F 22018442 QPCYWBSSTHCTSB-SECBINFHSA-N 274.279 3.453 0 50 CGAA CCc1ccc(CN(CC)Cc2c[nH]c(C)n2)cc1 55404505 RYFUTIANMXERLA-UHFFFAOYSA-N 257.381 3.303 0 50 CGAA O[C@H](c1cccnc1)c1cccc(Br)c1F 170622771 KHOFDDNVEWZSKW-GFCCVEGCSA-N 282.112 3.065 0 50 CGAA CC[C@H](NCc1ccc2cn[nH]c2c1)c1nccs1 119844259 YSOFTHNFPLZCOW-LBPRGKRZSA-N 272.377 3.260 0 50 CGAA C[C@H]1CN(c2ccc(F)cn2)C[C@H](c2ccsc2)O1 252499948 SJVIKIADCLFBFS-GXFFZTMASA-N 278.352 3.249 0 50 CGAA CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1ccccc1F 72117574 NPVODELETKMDKU-NSHDSACASA-N 287.338 3.251 0 50 CGAA Cc1ncoc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1 360937547 LNFVBMPAADNQLJ-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA CSc1cccc(CN(C)Cc2cc(C)on2)c1 215318925 QODBPCRIDZMOAG-UHFFFAOYSA-N 262.378 3.337 0 50 CGAA CCCCNC(=S)Nc1cccc(OCC)c1 132444349 NBFIKNGLMNSXGF-UHFFFAOYSA-N 252.383 3.172 0 50 CGAA CCCC(=O)Nc1ccc(-c2ccc(C(=O)O)o2)cc1 226352691 OXQSUVOTFVHHDU-UHFFFAOYSA-N 273.288 3.383 0 50 CGAA COc1ccccc1N1CCC(Nc2cc(C)ccn2)CC1 178048122 GPDWXSWNDBDABI-UHFFFAOYSA-N 297.402 3.480 0 50 CGAA c1ccc(CN2CCC3(CC2)CNc2ncccc23)cc1 148221905 VUZVTRCSZJXZQL-UHFFFAOYSA-N 279.387 3.041 0 50 CGAA Cc1ccc2c(c1)SCC(=O)N2Cc1nccn1C1CC1 95368713 GWLDRQCJSRHCQA-UHFFFAOYSA-N 299.399 3.165 0 50 CGAA COC(=O)c1cc(-c2cccc(C(C)=O)c2)ccc1F 97757135 RPQLTPWJVJRVTD-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA CCN(Cc1cc(OC)ccn1)Cc1ccc(C)o1 244691629 JGFVBWPREIGBLD-UHFFFAOYSA-N 260.337 3.014 0 50 CGAA CCc1cc(CN2CCc3ccc(F)cc3[C@@H]2C)on1 244690860 IYHRPAZJVDRUAQ-NSHDSACASA-N 274.339 3.495 0 50 CGAA COC(=O)c1cc(OC(F)F)c(Cl)cc1Cl 263623643 JGRJUQXNQFINDR-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA C=CC(=O)N1CC[C@@](C)(c2ccc(C(F)(F)F)cc2)C1 1875366768 TYHGNASUJUWITG-CQSZACIVSA-N 283.293 3.381 0 50 CGAA CCSc1ccccc1NC(=O)C1(N)CCCC1 37768060 MTEIMBAKACACKX-UHFFFAOYSA-N 264.394 3.009 0 50 CGAA CCc1cc(O)ccc1NC(=O)Nc1c(C)noc1CC 192374637 YLQYWPJHIAEUAK-UHFFFAOYSA-N 289.335 3.457 0 50 CGAA CCc1onc(C)c1C(=O)N1CCC[C@@H]2CCCC[C@@H]21 192915367 OMVCQLOBDCULJA-STQMWFEESA-N 276.380 3.340 0 50 CGAA C[C@@H](CN(C)Cc1nc(C(=O)O)cs1)c1ccccc1 565956039 BNLJXSGPGOUMLL-NSHDSACASA-N 290.388 3.077 0 50 CGAA CCOc1ccc(CC(=O)Nc2onc(C)c2CC)cc1 1529162086 UTAIJFBPYSMJOE-UHFFFAOYSA-N 288.347 3.125 0 50 CGAA CCc1c(C)noc1NC(=O)CCc1cccc(F)c1 1529196718 FKFHINIBZGTIHW-UHFFFAOYSA-N 276.311 3.256 0 50 CGAA Cc1nc2cc(-c3nc(N(C)C)ns3)ccc2s1 1875249390 PFCNBGLMTRMONT-UHFFFAOYSA-N 276.390 3.189 0 50 CGAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1CC1 1050482 GERWBYIFDALALW-UHFFFAOYSA-N 276.336 3.222 0 50 CGAA O=C(/C=C/c1ccc(F)cc1)NCc1cccs1 476248 FHMIMWWQRYDTRF-VMPITWQZSA-N 261.321 3.217 0 50 CGAA C[C@@H]1CN(C(=S)c2ccc(Cl)cc2)C[C@@H](C)O1 457511 CBLPEGHGZVNAQL-NXEZZACHSA-N 269.797 3.125 0 50 CGAA Cn1c(SCC(C)(C)F)nnc1-c1cccs1 1615587302 DAWAZGBUXKPCLH-UHFFFAOYSA-N 271.386 3.384 0 50 CGAA CCOc1ccc2nc(C(=O)C3CCOCC3)ccc2c1 1772806626 ZMNJSRJXHGYCLT-UHFFFAOYSA-N 285.343 3.243 0 50 CGAA CC[C@]12C[C@H]1CN(C(=O)C1=Cc3ccccc3OC=C1)C2 1772810732 KHIXNUGTHLCJIH-MAUKXSAKSA-N 281.355 3.235 0 50 CGAA c1cncc(-c2ncc3c(n2)CCC[C@H]3NC2CCCC2)c1 11761796 RJZKPRHJDVSHNF-MRXNPFEDSA-N 294.402 3.448 0 50 CGAA C[C@H]1COCC[C@H]1c1noc(C23CCC(CC2)C3)n1 334148626 BIEMNGAUZKPATA-DILZAHMFSA-N 262.353 3.041 0 50 CGAA COc1cc(NCc2cccc(F)c2)cc(OC)c1 19909362 WHDMAQZEWTZPEJ-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA CC[C@H](C)NC(=S)NC12CC3CC(CC(C3)C1)C2 4948812 LSTINJMBXNPPGK-OWWVKFPZSA-N 266.454 3.218 0 50 CGAA biogenic O=c1ccnc(SCc2cc(Cl)ccc2Cl)[nH]1 3612619 VVVAOHUAKUESNU-UHFFFAOYSA-N 287.171 3.369 0 50 CGAA Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CCC3 2230296 QTIKIGGPQGCTBR-UHFFFAOYSA-N 277.327 3.224 0 50 CGAA CCOc1ccc(NS(=O)(=O)Cc2ccccc2)cc1 29814 NEIIIALRQCTFQS-UHFFFAOYSA-N 291.372 3.027 0 50 CGAA COc1cccc(NC(=O)CCN2C[C@@H](C)C[C@H](C)C2)c1 176491 QFJXJGIGYUGIJX-KBPBESRZSA-N 290.407 3.002 0 50 CGAA CCN(CC)C[C@@H]1CCc2c(c3ccccc3n2C)C1=O 198405 WZSGZOWAGWFZKL-ZDUSSCGKSA-N 284.403 3.265 0 50 CGAA biogenic O=C(Nc1ccccc1Br)c1ccco1 239786 VQLNHWYJWWKAPW-UHFFFAOYSA-N 266.094 3.294 0 50 CGAA COc1ccc(NCc2ccc(OC)c(OC)c2)cc1 280059 LCTVDNZJKCOONX-UHFFFAOYSA-N 273.332 3.325 0 50 CGAA Cc1nnc2c(NC3CCCCC3)nc3ccccc3n12 309554 WQZGWZDCCDBDIL-UHFFFAOYSA-N 281.363 3.331 0 50 CGAA Fc1cccc(Cl)c1CNCc1ccccn1 2871424 XUUWHZIZUCHEDV-UHFFFAOYSA-N 250.704 3.164 0 50 CGAA CCN1CCC(NC23CC4CC(CC(C4)C2)C3)CC1 4030554 FEJPTTBCNGLTIE-UHFFFAOYSA-N 262.441 3.029 0 50 CGAA Cc1ccc(C(=O)Nc2nccs2)cc1Cl 4842010 UEZWJBWUODCSET-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c1 6742676 VZZYEDHBCKEPIG-BBNOBNGHSA-N 287.359 3.071 0 50 CGAA Cc1ccsc1CN(C)Cc1cccn1-c1ncccn1 65421735 XWAHEUIHPAGPBG-UHFFFAOYSA-N 298.415 3.269 0 50 CGAA O=C(Cc1ccsc1)NCCCOC1CCCCC1 171099293 BKOGIEICMQGAHV-UHFFFAOYSA-N 281.421 3.146 0 50 CGAA Cc1noc(-c2ccc(NC3Cc4ccccc4C3)nc2)n1 20362774 TZHWERGMMFWXOK-UHFFFAOYSA-N 292.342 3.019 0 50 CGAA CN(Cc1ccccc1C(=O)O)[C@H](c1ccccn1)C1CC1 1506401190 YQQGCXBLUBWXKW-KRWDZBQOSA-N 296.370 3.363 0 50 CGAA CCN(CCOc1ccccc1)C(=O)c1ccoc1C 67885414 MPNQNIFKFAFTOR-UHFFFAOYSA-N 273.332 3.129 0 50 CGAA CC(C)c1nccn1[C@H](C)c1ccc(-n2cncn2)cc1 67909977 RQQIHXVZTOUJQQ-CYBMUJFWSA-N 281.363 3.197 0 50 CGAA Cc1ccc2cccc(OCCN[C@@H]3CCSC3)c2n1 65410236 AVDMQQPREUOOJY-CQSZACIVSA-N 288.416 3.017 0 50 CGAA Cc1ccsc1C(=O)Nc1ccc(C(=O)O)cc1 214992 SGXQKRKDJKZDNF-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA CC(=O)Nc1cccc(-c2nccc(C(F)(F)F)n2)c1 32603518 YBNDMRWQQNTXAP-UHFFFAOYSA-N 281.237 3.121 0 50 CGAA CC(C)Nc1ccc(CC[C@H]2COc3ccccc3O2)nn1 222538590 NEGAZKBSRYOBBZ-AWEZNQCLSA-N 299.374 3.070 0 50 CGAA C[C@@H]1CCCCN1c1cccc(Br)n1 44116835 SBBGTNZNCKWKLN-SECBINFHSA-N 255.159 3.223 0 50 CGAA Cc1ccc2ncccc2c1CN(C)C1CCOCC1 97637847 VOPHYDVTEOWVFR-UHFFFAOYSA-N 270.376 3.154 0 50 CGAA Cc1ccc(-c2c(N3CCCC3)cnnc2O)cc1C 426538667 VQDAKNGYDIIZAM-UHFFFAOYSA-N 269.348 3.066 0 50 CGAA C1=C(CCn2cc(-c3nccs3)nn2)CCCC1 95385166 IMHHRCYTSSEWCQ-UHFFFAOYSA-N 260.366 3.292 0 50 CGAA Cc1nc(C(=O)N[C@H](C)Cc2ccsc2)c(C)s1 97679997 OPZLHYVTRWIFNB-MRVPVSSYSA-N 280.418 3.182 0 50 CGAA Cc1nc2cccc(I)c2s1 238503522 LDFPLWZFDWDTBZ-UHFFFAOYSA-N 275.114 3.209 0 50 CGAA Cc1ccc(NC(=O)NCCC[C@@H]2CCOC2)cc1F 96150933 MDYLFZOEBASNLP-GFCCVEGCSA-N 280.343 3.072 0 50 CGAA c1cc(N2CCSCC2)ncc1[C@@]12CCC[C@@H]1C2 1875304232 DMYJDBMOCRQWKE-IUODEOHRSA-N 260.406 3.076 0 50 CGAA c1ccc2c(OC[C@@H]3C[N@]3CC3CC3)cccc2c1 1875379911 ZKGGTURFKXSGAT-YJBOKZPZSA-N 253.345 3.313 0 50 CGAA c1ccc(N2CCN(Cc3cccs3)CC2)cc1 55542887 ZFJFYIOSTLFWJR-UHFFFAOYSA-N 258.390 3.070 0 50 CGAA O=C(N[C@H]1C[C@@H]2CC[C@H]1C2)N1CCC(c2ccncc2)CC1 1565506070 WBOVTQLAIUCOGR-COXVUDFISA-N 299.418 3.159 0 50 CGAA Cc1ncsc1C(=O)Nc1cc(Cl)cc2c1OCC2 167886285 WVFJTCLQLBPZOK-UHFFFAOYSA-N 294.763 3.292 0 50 CGAA CC(C)OC1CC(NCc2cc3ccccc3o2)C1 185854716 AJHWVQGHAOASNI-UHFFFAOYSA-N 259.349 3.478 0 50 CGAA Cc1noc(C)c1C(=O)OC[C@H]1CCOc2ccccc21 170596222 SQBWBXGXGAASDC-GFCCVEGCSA-N 287.315 3.015 0 50 CGAA CN(C[C@H]1CCCOC1)c1nc2ccccc2s1 171632403 BQLJSQWSHOCVFV-LLVKDONJSA-N 262.378 3.159 0 50 CGAA Cc1ccoc1CC(=O)N1Cc2ccccc2C[C@@H]1C 669187184 KOKXSCVWCJCRCQ-ZDUSSCGKSA-N 269.344 3.104 0 50 CGAA c1ccc2c(CN3CCC[C@@H]4CCC[C@H]43)n[nH]c2c1 678213182 OEBFKFNRQUIDJU-BLLLJJGKSA-N 255.365 3.327 0 50 CGAA Cc1c(CO)cc(Br)cc1C(F)(F)F 115614575 DQAYLBUNKRAKQB-UHFFFAOYSA-N 269.060 3.269 0 50 CGAA O=C(O)Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3 1547138431 ANGXFYYYQBAHCP-UHFFFAOYSA-N 296.278 3.456 0 50 CGAA COc1ccc(NC(=O)N(C)C2CCCCC2)cc1 395451 LCECBIGMFWHUHM-UHFFFAOYSA-N 262.353 3.492 0 50 CGAA CCC(CC)C(=O)N1CCN(c2cccc(Cl)c2)CC1 449818 RYICTIXRXNTBNE-UHFFFAOYSA-N 294.826 3.425 0 50 CGAA CCn1cc(CN(C)Cc2ccccc2SC)cn1 215395399 OOQCCLJRSSHDGQ-UHFFFAOYSA-N 275.421 3.257 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1cc(O)ccc1F 1772819428 LQYSKVVKWWDMBG-LLVKDONJSA-N 263.312 3.102 0 50 CGAA Cc1ncc(Cl)c(NCc2cc(C(C)(C)C)n[nH]2)n1 1772703408 XAXMRVHSSRFIGS-UHFFFAOYSA-N 279.775 3.071 0 50 CGAA O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccccc1 5050314 GBRHESZAHWOIFD-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)nc1 12543305 RUNNVXAXXPQKST-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA C[C@@H]1CCCCN1Cc1nc(Cc2ccccc2F)no1 12572825 IDCBTPKDZAEFSY-GFCCVEGCSA-N 289.354 3.174 0 50 CGAA Cc1cc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)ccc1F 169773400 MHFZWEJCGGMJKX-UHFFFAOYSA-N 284.294 3.105 0 50 CGAA Cc1cccc(-c2nnc(-c3ccccc3C(=O)O)o2)c1 163338342 XCDIPTQZCJQJEI-UHFFFAOYSA-N 280.283 3.410 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1ccco1 4511890 GHMNIQSNQLECJY-OAHLLOKOSA-N 273.332 3.062 0 50 CGAA Cc1ccc(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)c(C)c1 3865238 YTVBIIWCZUTCRJ-YESZJQIVSA-N 291.435 3.306 0 50 CGAA Cc1[nH]ccc1C(=O)N1CCC(c2cccc(O)c2)CC1 1857689810 LSSCBSVFSNAEIP-UHFFFAOYSA-N 284.359 3.049 0 50 CGAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1ccc2ncccc2c1 1857707370 QDCMPPLADVSWPT-IRXDYDNUSA-N 298.386 3.048 0 50 CGAA O=C(NC1CCCCC1)c1ccc(-c2cncc(O)c2)o1 1875243912 DCUOAILHSIQYGD-UHFFFAOYSA-N 286.331 3.110 0 50 CGAA N=C(O)[C@@H]1C[C@]12CCc1cc(Br)ccc12 328587907 INCKHEGXORNQOM-JQWIXIFHSA-N 266.138 3.188 0 50 CGAA Clc1cccc(N2CCN(Cc3ccoc3)CC2)c1 55543885 SLSWZAZURSVLQM-UHFFFAOYSA-N 276.767 3.255 0 50 CGAA c1nc(N[C@@H]2CC[C@H]3C[C@@H]3C2)cc(N2CCCCC2)n1 645396392 AXWROKJAJGWSDJ-BFHYXJOUSA-N 272.396 3.067 0 50 CGAA C=Cn1ccnc1CCOC(=O)c1ccc(Cl)cc1 335651 YYMFEUZVGIIIKV-UHFFFAOYSA-N 276.723 3.037 0 50 CGAA COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC 9851 HOZUXBLMYUPGPZ-UHFFFAOYSA-N 297.314 3.096 0 50 CGAA in-man C[C@H]1C[C@H](C)CN(C(=O)CSc2ccccc2)C1 303575 BTPQHFSGJSSXRW-STQMWFEESA-N 263.406 3.283 0 50 CGAA CC(=O)Oc1c(Cl)cc(Cl)c2cccnc12 394470 YLHTUGZWCAVVON-UHFFFAOYSA-N 256.088 3.467 0 50 CGAA COC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 395107 BOTDKTBVRZGNOR-UHFFFAOYSA-N 255.273 3.096 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 397887 RTWTUKRXFFPXMB-MNOVXSKESA-N 295.766 3.478 0 50 CGAA Cc1ccc(C(=O)OCCN(C)Cc2ccccc2)cc1 2813073 JNTJJWHHRZCUHI-UHFFFAOYSA-N 283.371 3.284 0 50 CGAA O=C(CCSc1ccccc1)Nc1ccncc1 4740511 XAXFOJSXGXLPIL-UHFFFAOYSA-N 258.346 3.203 0 50 CGAA Cc1nc2ccccc2c(O)c1CN1CCC[C@H](C)C1 8700913 ULYRNJXBIWKSGT-LBPRGKRZSA-N 270.376 3.481 0 50 CGAA biogenic CC(C)CC(=O)Nc1ccc(NC(=O)c2ccncc2)cc1 9259269 YUMOQQWMZICAFD-UHFFFAOYSA-N 297.358 3.319 0 50 CGAA CCOc1cccc(CN(Cc2[nH]cnc2C)C2CC2)c1 55326500 KWVQQNBZSKDBNC-UHFFFAOYSA-N 285.391 3.281 0 50 CGAA COc1ccc(-c2cnn(-c3ccc(C)cc3)c2N)cc1 59227594 HZSVGUWOWRHGMR-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA Nc1c(Br)cc(F)c(Br)c1F 71792174 CQLFWSUMTQMYQZ-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA O=C(O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1 23367885 KPXWQWDFQJMAFZ-UHFFFAOYSA-N 264.284 3.442 0 50 CGAA COC(=O)c1cccc(CN(C)[C@@H](C)c2ccncc2)c1 67803618 XLWHDRAJRGOFRS-ZDUSSCGKSA-N 284.359 3.061 0 50 CGAA CC1(C)[C@H]2CCCC[C@H]2[C@@H]1NC[C@H]1CCc2nccn2C1 328646928 SWVSWNRLIPXDAG-AIANPOQGSA-N 287.451 3.250 0 50 CGAA CC(=O)NC(C)(C)C[C@@H](C)NCc1cccc(Cl)c1C 1506421272 IJJDIODVYOMRLV-LLVKDONJSA-N 296.842 3.431 0 50 CGAA CSc1nc(Cl)cc(NCc2ccco2)n1 1402796 RALQTOIIMOFBBP-UHFFFAOYSA-N 255.730 3.057 0 50 CGAA CC(C)(C)C(=O)[C@H](Cc1ccccc1Cl)n1cncn1 4110224 ISOQFKNACONZRF-ZDUSSCGKSA-N 291.782 3.331 0 50 CGAA C1=CC[C@H]2CN(C[C@H]3CC[C@@H](Cc4cccnc4)O3)C[C@H]2C1 72472833 YPKVKAYAGOIYRE-ZSYWTGECSA-N 298.430 3.070 0 50 CGAA COc1ccc([C@H]2C[C@H]2C(=O)c2ccccn2)cc1 5527107 SNKCTYVWANLSOA-ZIAGYGMSSA-N 253.301 3.077 0 50 CGAA Cc1cccc(CN(Cc2nccs2)C2CC2)n1 215930142 LMLGPLNBZDENRQ-UHFFFAOYSA-N 259.378 3.011 0 50 CGAA COC(=O)c1cc(C)sc1NC(=S)NC1CCCC1 6825592 JTFJPWWSIJAQLQ-UHFFFAOYSA-N 298.433 3.072 0 50 CGAA CCC(CC)NC(=O)c1ccc(OC)c(Cl)c1 72437453 CDLMZPUXBPZXSM-UHFFFAOYSA-N 255.745 3.267 0 50 CGAA Cc1cc(N)c(Br)c(C)c1Br 36532844 QRRFMSNBBYKJKX-UHFFFAOYSA-N 278.975 3.411 0 50 CGAA COc1c(C)cnc(CN2CCC[C@@H]2c2ccccn2)c1C 72170511 XGPOSEMKUGPXMU-QGZVFWFLSA-N 297.402 3.439 0 50 CGAA COc1cccc([C@H]2C[C@H](N(C)Cc3cnn(C)c3C)C2)c1 449759638 ZDLYEFZOHHGLJQ-JCNLHEQBSA-N 299.418 3.115 0 50 CGAA Cc1cccc(NC(=O)N2CCC(c3c[nH]nc3C)CC2)c1 375080670 KEDCALZHYOOTTG-UHFFFAOYSA-N 298.390 3.438 0 50 CGAA Cc1noc(C)c1CNc1cncc(-c2cccs2)n1 338658993 WKGSOHHMZYIADD-UHFFFAOYSA-N 286.360 3.422 0 50 CGAA Cc1cc(Nc2ccc(Oc3ccc(C)nn3)cc2)ncn1 608087966 SKSIGBLRZPWLSC-UHFFFAOYSA-N 293.330 3.419 0 50 CGAA O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)c1cccn1C1CC1 181077423 FWHXZONEIACCTA-LSDHHAIUSA-N 284.334 3.248 0 50 CGAA CN(Cc1cccc(Cl)c1)c1nnc(C2CC2)o1 91643513 FBZDBILYXPRNTN-UHFFFAOYSA-N 263.728 3.237 0 50 CGAA Cc1cc(C)nc(C[C@H]2CC(=O)N(c3ccccc3)C2)c1 244678407 ICCYIADFTGOZPY-HNNXBMFYSA-N 280.371 3.294 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@H]1C[C@H]2CC[C@H]1O2 257365497 CYBMHYZFZQNRLX-NGLMIUMZSA-N 299.414 3.347 0 50 CGAA Cc1ccc(N2CCC(N[C@H](C)c3ncc(C)[nH]3)CC2)cc1 534637889 XHLXQLDTBMSNRP-OAHLLOKOSA-N 298.434 3.346 0 50 CGAA Cc1ccnc(CNC2CCN(c3ccccc3C)CC2)c1 534662186 YHLZRGAISNTBCK-UHFFFAOYSA-N 295.430 3.457 0 50 CGAA COc1ccc(-c2cc(C(C)(C)C)nc(N)n2)cc1 824691958 GGBPYNKFYUAMFQ-UHFFFAOYSA-N 257.337 3.032 0 50 CGAA CC[C@H](C)[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1 686787204 GGBVTPYQMYRCHL-BLLLJJGKSA-N 293.363 3.192 0 50 CGAA CC(C)(C)OC(=O)N1Cc2cnc(C(C)(C)C)nc2C1 72206882 BKRUKVNOWPWHQO-UHFFFAOYSA-N 277.368 3.025 0 50 CGAA in-vitro CN(CCN1C[C@@H]2CC[C@H]1C2)CCn1ccc2ccccc21 1565525804 VSFHZINALXOGRH-AEFFLSMTSA-N 297.446 3.057 0 50 CGAA C[C@@H]1C[C@@H](CC(=O)NCC2(O)CCCC2)CC(C)(C)C1 170626782 ADMBLJJHPQEKTD-KGLIPLIRSA-N 281.440 3.260 0 50 CGAA COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C)c1 583205 DNSBTCBITLRNQM-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CCCC1(CCC)NC(=S)N(Nc2ccccc2)C1=O 436291 SODRDWWTBAJUJJ-UHFFFAOYSA-N 291.420 3.069 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2cccn2C2CC2)on1 1615572217 XKBNQZSBIMDWKG-OAHLLOKOSA-N 271.364 3.457 0 50 CGAA CC(C)n1ncnc1-c1ccc(O)c(OC(F)(F)F)c1 1772810803 MATMKGSGTLICAG-UHFFFAOYSA-N 287.241 3.130 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 16605495 IDSXSDKKHIFZOV-QLFBSQMISA-N 275.392 3.267 0 50 CGAA Cc1noc(-c2cccc(NC(=O)c3ccco3)c2C)n1 19770413 MZTPKFFRAGYPDR-UHFFFAOYSA-N 283.287 3.199 0 50 CGAA Cc1ccc(OCCNC(=O)c2cccc(C)c2)cc1 1792845 MDRIWDUQQXGKFG-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA Cc1nn2cccnc2c1-c1ccc2ncccc2c1 1857717243 OBNCIXJVBZRZLM-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA CC[C@@](O)(C(=O)O)c1ccc(C2CCCCC2)cc1 19879018 IPHWQGJOVJYBMF-INIZCTEOSA-N 262.349 3.417 0 50 CGAA COC(=O)[C@H](C)n1c(Cc2ccccc2)nc2ccccc21 452164 HRTDMTXPCNWYGQ-ZDUSSCGKSA-N 294.354 3.361 0 50 CGAA CCc1ccccc1NC(=O)NC(=O)c1ccccc1 6700797 CFTWCQZDJRKELU-UHFFFAOYSA-N 268.316 3.211 0 50 CGAA CC(C)CNC(=O)CCc1ncc(-c2ccccc2)o1 140637857 ZSINILLSZNRFQE-UHFFFAOYSA-N 272.348 3.046 0 50 CGAA CON(C)Cc1nc2cc(C(F)(F)F)ccc2s1 2325799270 CFNBCCZAJXGRAI-UHFFFAOYSA-N 276.283 3.308 0 50 CGAA CC(C)SCCN1CCO[C@@H](c2ccccc2)C1 283444103 HAZULFIGPIGOHV-OAHLLOKOSA-N 265.422 3.202 0 50 CGAA FC1(F)CC(CN2CCC[C@H]2c2cccnc2)C1 336195019 AREQYCIXJJMHQR-ZDUSSCGKSA-N 252.308 3.264 0 50 CGAA Clc1ccncc1CN1CC[C@H](Oc2ccccc2)C1 670473260 BJXDXIPGVRZECP-HNNXBMFYSA-N 288.778 3.388 0 50 CGAA CC(C)c1cccc(NC(=O)Nc2c[nH]nc2C2CC2)n1 2325805952 HYIQCHABRVBYEF-UHFFFAOYSA-N 285.351 3.450 0 50 CGAA c1cnc(Nc2nc(-c3cccs3)cs2)nc1 88102 UGYQUOSRMGWOGI-UHFFFAOYSA-N 260.347 3.405 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C)cc1 119547 JGGKKJKUZZOYIO-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA O=C(CCN1CCCCCC1)Nc1ccc(F)c(F)c1 176248 XCUBYUZDGKBPOH-UHFFFAOYSA-N 282.334 3.169 0 50 CGAA CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(OC)cc1 268728 CEXOXZISWHXVSS-UHFFFAOYSA-N 295.342 3.383 0 50 CGAA CCC(=O)NC(=S)Nc1cccc2ccccc12 341993 YKTKLZKFCLLBAK-UHFFFAOYSA-N 258.346 3.063 0 50 CGAA CCc1ccccc1NC(=O)OCCN(CC)CC 2172188 AHZFNUYCHDLUHH-UHFFFAOYSA-N 264.369 3.139 0 50 CGAA Clc1ccc(CNCc2ccc3c(c2)OCO3)cc1 2768547 KCGAJKVDWGQAFA-UHFFFAOYSA-N 275.735 3.359 0 50 CGAA CCc1ccc(NC(=O)COc2ccccc2F)cc1 2871818 ZLDYJIOQGYRVJB-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA Cc1ccc(OCCc2nc3ccccc3[nH]2)cc1 4755476 AGLURAJOLKVTSE-UHFFFAOYSA-N 252.317 3.493 0 50 CGAA Cc1nnc2sc(Cc3cccc4ccccc34)nn12 8706364 FTABLQVOEGLHDK-UHFFFAOYSA-N 280.356 3.238 0 50 CGAA Cc1nc2c(C)c(Cl)ccc2c(O)c1CN(C)C 8804257 PPXAADQGSVUXSP-UHFFFAOYSA-N 264.756 3.272 0 50 CGAA O=C(Nc1ccccc1OCCOc1ccccc1)C1CC1 9879889 SUMMNYQVJXEHNY-UHFFFAOYSA-N 297.354 3.493 0 50 CGAA Cc1ccsc1-c1nccn1Cc1ccccn1 67934902 QZLCTQTYSXNBPU-UHFFFAOYSA-N 255.346 3.363 0 50 CGAA CCCCOc1cccc(NC(=O)NCC2(C)COC2)c1 171863269 QGRLQPUITPFJQA-UHFFFAOYSA-N 292.379 3.024 0 50 CGAA CN(CCC(F)(F)F)Cc1cc(C(C)(C)C)n[nH]1 65422706 JDDQPPFSBVXVCH-UHFFFAOYSA-N 263.307 3.091 0 50 CGAA C[C@H](CCCC(C)(C)O)n1ccnc1-c1ccncc1 67935033 ZVBPBUYMZSPUQS-CYBMUJFWSA-N 273.380 3.447 0 50 CGAA Cc1nn(C)c(C)c1CN(CC1CCCC1)C1CC1 65387892 RZFBCLBERAKPBI-UHFFFAOYSA-N 261.413 3.192 0 50 CGAA CNc1ccccc1C(=O)N(C)Cc1cccnc1Cl 67606016 AJVVACLTZYKMEB-UHFFFAOYSA-N 289.766 3.049 0 50 CGAA Cc1ccc(F)cc1-c1ccc(CN2CCOCC2)cn1 215768902 IYYKVUVUDWNTGW-UHFFFAOYSA-N 286.350 3.028 0 50 CGAA Cc1ccc(OC[C@@H](C)NC(=O)C2CCCC2)cc1C 72117586 HLDVTXIRFNXOEF-CQSZACIVSA-N 275.392 3.377 0 50 CGAA CN(Cc1ccsc1)C[C@@H]1CCCN2CCCC[C@H]12 72145178 JQCNIPUJHOAWDF-JKSUJKDBSA-N 278.465 3.444 0 50 CGAA CCN(CC[C@@H](C)c1ccc(C)o1)Cc1nccn1C 215787419 IKIGGLMQFNPASL-CYBMUJFWSA-N 275.396 3.337 0 50 CGAA Brc1cccc(COC2CCOCC2)c1 49601220 DPOCEJRZGUDMKR-UHFFFAOYSA-N 271.154 3.145 0 50 CGAA CCCc1cc(CNC(=O)[C@H]2CCc3ccccc3C2)on1 222570738 AYGKPCAMLKEBPR-HNNXBMFYSA-N 298.386 3.048 0 50 CGAA O=C(Nc1ccc(-c2ccccn2)cc1)N1CCCC1 289810966 AFVIMPNFQFGOEW-UHFFFAOYSA-N 267.332 3.376 0 50 CGAA O=C(c1cccs1)N1CC(Oc2ccccc2Cl)C1 82126027 PFJUEPAVPXHCHP-UHFFFAOYSA-N 293.775 3.305 0 50 CGAA COC(=O)c1cc2nc(Cl)c(-c3ccccc3)nc2cn1 144577255 GXEGKWGQNQANJA-UHFFFAOYSA-N 299.717 3.132 0 50 CGAA Cc1noc(C)c1C(=O)NC1(c2ccc(F)cc2)CCC1 145156008 PWCHDZVYFDZVJA-UHFFFAOYSA-N 288.322 3.240 0 50 CGAA CCn1nc(C2CCCC2)nc1CSc1ncccn1 95517732 DTHQEQKYPUSKQE-UHFFFAOYSA-N 289.408 3.038 0 50 CGAA Cc1cccc2cc(C(=O)N3CCC(F)(F)CC3)n(C)c12 95500295 GHOQREWAOVGOFT-UHFFFAOYSA-N 292.329 3.358 0 50 CGAA CC(C)C[C@H]1CCN(C(=O)c2ccnc(C(C)C)n2)C1 244899951 ZTMQZZHJEDJSOX-CYBMUJFWSA-N 275.396 3.108 0 50 CGAA COc1cccc2c1CC[C@@H]2NC(=O)c1cccn1C1CC1 182403474 JZUOBHHNCXCADO-HNNXBMFYSA-N 296.370 3.249 0 50 CGAA Cn1cc(CN2CC3(CCCCC3)C2)c(-c2ccncc2)n1 297437304 NVFNGKGIAGCDOK-UHFFFAOYSA-N 296.418 3.248 0 50 CGAA CCCc1ccccc1NC(=O)N(C)Cc1nc(C)c[nH]1 299760448 HYUPPJCDSUKXCO-UHFFFAOYSA-N 286.379 3.335 0 50 CGAA CCCCn1nc(C(C)C)nc1-c1c(C)noc1C 822888863 MVBGUYPWYTVDAK-UHFFFAOYSA-N 262.357 3.473 0 50 CGAA CCCOC[C@H]1CCN(C(=O)Cc2cccc(Cl)c2)C1 584897809 LVIDSHQMIVHULU-AWEZNQCLSA-N 295.810 3.158 0 50 CGAA Cc1ccccc1[C@@H](NC1CCOCC1)c1ccncc1 584900389 PNYXTONOJAIUTF-SFHVURJKSA-N 282.387 3.248 0 50 CGAA C=CC(=O)N[C@@H](c1ccc(F)c(Cl)c1)C(F)(F)F 1335300373 MQTFTVNFXKPVSP-JTQLQIEISA-N 281.636 3.385 0 50 CGAA C=CC(=O)N[C@H](Cc1ccccc1)c1ccccc1F 1336725110 QRKSUYZWJZCRAD-MRXNPFEDSA-N 269.319 3.412 0 50 CGAA COC(=O)c1cc(C(F)(F)F)ccc1Br 47202247 ISBKZHUQXJKCKP-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro O=C(Nc1cncc(Cl)c1)[C@]12CCCC[C@H]1C2 895073666 HXGHUZQBFHUZKP-ZANVPECISA-N 250.729 3.254 0 50 CGAA c1ccc(-n2ccc(CN[C@@H]3C[C@@H]4CCC[C@H]43)n2)cc1 897955944 ZIZPONZFVBZHDK-IAOVAPTHSA-N 267.376 3.151 0 50 CGAA CCc1cc(N[C@@H]2CCCCC2(C)C)n2ncnc2n1 301612934 GOCBDXGCQZQBDC-GFCCVEGCSA-N 273.384 3.067 0 50 CGAA CCC[C@H](Nc1cnn(C)c1C)c1cc(C)ccn1 631611251 SECXTVVUDLBEIZ-ZDUSSCGKSA-N 258.369 3.385 0 50 CGAA Cc1ccc(CS(=O)(=O)c2nccn2C(C)C)cc1C 277183186 HJXDUOVGQAWUNA-UHFFFAOYSA-N 292.404 3.055 0 50 CGAA C[C@@H](CCC1CC1)N[C@H]1COc2ccc(F)cc2C1 581995410 JIDWTNQHAZJYFU-XHDPSFHLSA-N 263.356 3.298 0 50 CGAA CC(C)[C@H]1CCc2ccccc2[C@@H]1NC(=O)c1cnn(C)c1 170596226 UORAMEOOVIWJOZ-NVXWUHKLSA-N 297.402 3.110 0 50 CGAA C[C@@H]1C[C@@H](C)CN(C(=O)NCCOC2CCCCCC2)C1 170631340 CNMOAOSUCHCXIN-HUUCEWRRSA-N 296.455 3.413 0 50 CGAA C[C@@H]1CC(=O)C[C@@H](C2CC2)N1C(=O)c1ccoc1C1CC1 585125566 XIQLMWKKGAHNKA-BMIGLBTASA-N 287.359 3.129 0 50 CGAA Cc1cc(-c2nnc(Cn3cnc4c3CCCC4)o2)c(C)o1 680334541 FKKXZIWYMNTASH-UHFFFAOYSA-N 298.346 3.070 0 50 CGAA COc1cc(-c2noc(C3CC3)n2)ccc1OC(C)C 355639529 SANJECUNODJSKC-UHFFFAOYSA-N 274.320 3.410 0 50 CGAA CN(C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 465036 VFKQNFHVTRDOQW-UHFFFAOYSA-N 295.386 3.065 0 50 CGAA COc1cccc(C[S@@](=O)c2cccc(Cl)c2)n1 163605268 NELDIVBDARJKTA-SFHVURJKSA-N 281.764 3.051 0 50 CGAA O=C1c2ccccc2[C@H]2CN(Cc3ccccc3)CC[C@@H]12 19939291 SSZYQCXXLLYBFN-QZTJIDSGSA-N 277.367 3.489 0 50 CGAA Cc1ccccc1OCC(=O)Nc1cc(C(C)(C)C)on1 16602681 BXNUXVKEBDCFNI-UHFFFAOYSA-N 288.347 3.298 0 50 CGAA Cc1cccc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c1 16606549 YGSDEAVPHBDURG-DLBZAZTESA-N 288.343 3.022 0 50 CGAA Cc1ccnc(NC(=O)C[C@H](C)n2nc(C)c(C)c2C)c1 16624042 KCPIHXZHTRMEMY-NSHDSACASA-N 286.379 3.102 0 50 CGAA COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2[nH]ccc12 16698107 RBLKRQUREUXQNK-UHFFFAOYSA-N 290.319 3.302 0 50 CGAA COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 18136415 IRZVHDLBAYNPCT-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro CNCC[C@H](c1ccc(Cl)cc1)c1ccccn1 5140939 UICFCNIVUDNZSW-CQSZACIVSA-N 260.768 3.476 0 50 CGAA in-vitro CCCc1nnc(N2CCC3(CCCC3)C2)s1 153268915 ONGDUXZAEYZXJP-UHFFFAOYSA-N 251.399 3.261 0 50 CGAA CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1 103282 XZUAMWUIKKNSDI-UHFFFAOYSA-N 267.336 3.026 0 50 CGAA CCOc1cc(C=O)ccc1OCc1ccccc1 151814 NCOFQZRLIYPMNJ-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA in-vitro COc1ccc(-c2nc(-c3ccccn3)no2)c(C)c1 355442747 PBBSJKWMEZOTBT-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA C[C@@H]1C[C@H](C(=O)N[C@H](C)c2cnccn2)CC(C)(C)C1 585086794 KZRLZNZISRSLRC-UPJWGTAASA-N 275.396 3.116 0 50 CGAA Cc1ccc(COc2ccc3c(c2)CNC3)nc1Cl 905614750 NZBJNNHKHVSIJU-UHFFFAOYSA-N 274.751 3.226 0 50 CGAA Cc1ccc(CNCC2([C@@H]3CCCCO3)CC2)nc1C 1875279600 MFOMUDDGBFJSID-INIZCTEOSA-N 274.408 3.137 0 50 CGAA COC(=O)c1cccc(NC(=O)c2cccs2)c1C 462219 JYDMOLCSZFBNJR-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA CC(C)(C)c1cnc(CN2CCO[C@H]3CCCC[C@H]32)o1 230193868 IAZGWUDTZALJAP-OLZOCXBDSA-N 278.396 3.116 0 50 CGAA Cc1ccc(C)c(NC(=O)COc2ccc(F)cc2)c1 136100 KBMFFQSAKOIHRN-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CCCc1nccn1CC(=O)c1cc2ccccc2[nH]1 2325772345 DPBIFCKIGQXMGY-UHFFFAOYSA-N 267.332 3.200 0 50 CGAA COCc1ccc(CN2CCCC[C@H]2C2CCOCC2)o1 2325811194 AFAPVGJEAOKTFR-KRWDZBQOSA-N 293.407 3.207 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)s1 2325864748 YVSLPHZNYBETOF-KGYLQXTDSA-N 277.437 3.177 0 50 CGAA c1cnc2c(SC[C@H]3CCOCO3)cccc2c1 32595 IPHXGRCLNDAXBR-GFCCVEGCSA-N 261.346 3.090 0 50 CGAA CCOc1ccc(-c2nc3cc(N)ccc3o2)cc1 235974 UANBPNLCEURUTH-UHFFFAOYSA-N 254.289 3.476 0 50 CGAA Cc1ccc(SCC(=O)N2CCC(C)CC2)cc1 309273 FBOVXMMQLULMJI-UHFFFAOYSA-N 263.406 3.346 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1 355631 XCQXFDHRQMKWRN-GFCCVEGCSA-N 297.354 3.469 0 50 CGAA COc1ccc(CNCc2cc(F)ccc2F)cc1 758883 AXESQELEMGFISS-UHFFFAOYSA-N 263.287 3.263 0 50 CGAA COc1ccccc1CNC(=O)c1ccccc1SC 1058673 CPBIAPANRMCGCT-UHFFFAOYSA-N 287.384 3.347 0 50 CGAA Cc1ccc(N2CCC[C@]3(CCCN3CC3CC3)C2=O)cc1 2356169594 DKHHPXPGXQLSDA-LJQANCHMSA-N 298.430 3.366 0 50 CGAA c1ccc2c(c1)CCC[C@H]2CNc1ncnc2oncc12 225503106 DRMPREPMMYDUQF-LBPRGKRZSA-N 280.331 3.150 0 50 CGAA CC(C)C[C@@H](C)CC(=O)Nc1cccc(-c2nnc[nH]2)c1 114394335 OFGYSJRNPQAYBF-GFCCVEGCSA-N 286.379 3.483 0 50 CGAA CCCCn1cnc2sc3c(c2c1=N)CCCC3 100685527 WJLQEIKKALGEAJ-UHFFFAOYSA-N 261.394 3.256 0 50 CGAA COC(=O)[C@@H]1C[C@@]2(C)CC[C@@]1(OCC(C)C)C[C@@H]2C 101053258 OTGRMRUAZPRCJS-WMHQRMGPSA-N 268.397 3.417 0 50 CGAA COc1c(C=O)cc(Br)c2ccccc12 117065207 ZNGLQDHNUMVTFL-UHFFFAOYSA-N 265.106 3.423 0 50 CGAA OCc1cccc(-c2[nH]cnc2-c2ccccc2)c1 65506916 NKRMWGUZQCFOBY-UHFFFAOYSA-N 250.301 3.236 0 50 CGAA COc1ccc(-n2nccc2-c2ccc(F)cc2O)cc1 116718410 GMAHECNKCAMFPG-UHFFFAOYSA-N 284.290 3.393 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@@H](NCCCNc3ccccc3)C[C@@H]2C1 424311950 LOMGCNWQEZROCL-JQKHNHIHSA-N 288.435 3.282 0 50 CGAA O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1CCOC1 179030885 AZLZAGJTVKLMNF-QGZVFWFLSA-N 295.382 3.114 0 50 CGAA Cc1cccc([C@H](C)NS(=O)(=O)c2ccccc2F)c1 252500876 TXLFAUNAIJQFRJ-LBPRGKRZSA-N 293.363 3.174 0 50 CGAA CNC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12 95539 KTURDABAZVTNIG-UHFFFAOYSA-N 267.284 3.165 0 50 CGAA biogenic CCc1ccc(-c2cc(C(F)F)n3ncnc3n2)cc1 2800045 RRFLLQVTZDNKGN-UHFFFAOYSA-N 274.274 3.291 0 50 CGAA C[C@H]1C[C@@H](C(=O)N2C[C@H]3CC[C@H]2c2ccccc23)CCN1C 356253054 XXIXUPHZWWIMGL-AFIMGQEJSA-N 298.430 3.178 0 50 CGAA O=C(Nc1ccncc1F)[C@H]1SCCc2ccccc21 132381315 IHLQXTAAZFTNIM-AWEZNQCLSA-N 288.347 3.190 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1cccc(Oc2ncccn2)c1 72437735 LPXGTXQJNGYSLI-CYBMUJFWSA-N 297.358 3.284 0 50 CGAA CSc1ncc(C=O)c(NC2CCCCCC2)n1 34508974 IHGUPEYAGNJXGX-UHFFFAOYSA-N 265.382 3.146 0 50 CGAA Cc1cccc(CN2CCC([C@@H](O)CC(C)C)CC2)n1 77453851 RZXARYCEPJJREB-KRWDZBQOSA-N 276.424 3.009 0 50 CGAA O=C(O)c1ccc2ncn(-c3ccc(Cl)cc3)c2c1 212541094 CWQWCPMEXULVFD-UHFFFAOYSA-N 272.691 3.377 0 50 CGAA CC(C)c1ncc(C(=O)N2CCC[C@H]2c2ccco2)cn1 97475030 XFBUOESXGGNKNA-ZDUSSCGKSA-N 285.347 3.170 0 50 CGAA O=C(NCCC1CC1)N1CC=C(c2ccccc2F)CC1 163214958 OCNHNZPKIUKDKC-UHFFFAOYSA-N 288.366 3.425 0 50 CGAA C[Si](C)(C)CCOCn1cnc(F)c1Br 261506812 BELDYDBSKDRCAG-UHFFFAOYSA-N 295.228 3.097 0 50 CGAA COc1ccc(C[C@@H](CN(C)C)C(=O)c2ccccc2)cc1 96027124 AQJULULEOVEGFR-KRWDZBQOSA-N 297.398 3.298 0 50 CGAA CCCCOc1cc(Br)cc(C(=O)OC)c1 65337320 IEFPUZFIOVQQRJ-UHFFFAOYSA-N 287.153 3.415 0 50 CGAA in-vitro C[C@]1(c2ccc(F)cc2)C[C@H]1Nc1ncnc2c1CCC2 1875260735 LHLBENUVEPMDHU-NVXWUHKLSA-N 283.350 3.247 0 50 CGAA c1ccc(C[N@@]2C[C@H]2COc2ccc3cnccc3c2)cc1 1875379170 NYWRJTGPNMDFRS-RXVVDRJESA-N 290.366 3.498 0 50 CGAA Cc1onc(-c2ccc(Br)cc2)c1C=O 43215022 YQMIITZUGLDSDU-UHFFFAOYSA-N 266.094 3.225 0 50 CGAA in-vitro CSCC1CCN(Cc2nc(C)cs2)CC1 244816885 SQIFKQDQMTXDOY-UHFFFAOYSA-N 256.440 3.027 0 50 CGAA FC(F)(F)c1cc2cn[nH]c2cc1Br 95628540 KTGSPBURVFUONI-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro CCN1CCC(Nc2cc(F)c(OC)cc2C)CC1 274753474 ICOZDOUDEGNCNX-UHFFFAOYSA-N 266.360 3.039 0 50 CGAA Cc1ncsc1CN(C)c1cc(Br)ccn1 274976416 YPEJKVIPXWEDDM-UHFFFAOYSA-N 298.209 3.245 0 50 CGAA CC(C)[C@H](NC/C=C/c1ccc(Cl)cc1)C(=O)O 170090817 RGXMSAXRMGYBAX-OOPCZODUSA-N 267.756 3.052 0 50 CGAA Cc1cccc(Cl)c1N1N=C(C[C@H]2CCCO2)CC1=O 634608469 DISBBAHEGYMLMZ-GFCCVEGCSA-N 292.766 3.310 0 50 CGAA O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCCOC1 170785814 NCRHUFWKTOKWDH-QMMMGPOBSA-N 296.779 3.315 0 50 CGAA C[C@H]1C[C@@H](C(=O)Nc2nc(O)c3ccccc3n2)CC[C@H]1C 580759997 BRJQQFGQZLJWMZ-WOPDTQHZSA-N 299.374 3.346 0 50 CGAA CCc1nsc(N2CCCC[C@@H]2[C@H]2CCCC[C@@H]2O)n1 585092951 VSNHWQWXBPDGKA-UPJWGTAASA-N 295.452 3.011 0 50 CGAA C[C@H]1C[C@@H]1CC(=O)NCCc1cccc(Cl)c1 685568370 XNJUBTXNOVQMKO-CMPLNLGQSA-N 251.757 3.045 0 50 CGAA CC(C)CCn1ncc(C(=O)NCC2CC2)c1C(C)C 252509373 YMHPNWBXZBBLJM-UHFFFAOYSA-N 277.412 3.192 0 50 CGAA CCCO[C@@H]1CCCN(Cc2nc(C)c(C)s2)C1 1529158977 LTDPKHJSVAPETM-CYBMUJFWSA-N 268.426 3.151 0 50 CGAA CCn1c(CCCc2ccc(OC)c(C)c2)n[nH]c1=S 5909221 GVPSTMOLMZIYOH-UHFFFAOYSA-N 291.420 3.453 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc2snnc2c1 15828425 VPSLPEALCOGUAF-UHFFFAOYSA-N 299.355 3.342 0 50 CGAA CCCc1cc(C(=O)NCc2cccnc2)cs1 16604280 JYTWMZBVMBSTNK-UHFFFAOYSA-N 260.362 3.026 0 50 CGAA CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Nc1ccon1 4805963 YRNRUPOLSNWABP-NSHDSACASA-N 294.738 3.433 0 50 CGAA Cc1cc(C)cc(OC(=O)c2ccc3nccnc3c2)c1 4810084 RKBWOMSHMLZMMR-UHFFFAOYSA-N 278.311 3.466 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 4843153 QFAJQTBHEOUWFK-CYBMUJFWSA-N 297.354 3.493 0 50 CGAA O=C(O)c1ccccc1C(=O)Cc1ccc(Cl)cc1 6095164 BDSINYHJZLINDJ-UHFFFAOYSA-N 274.703 3.464 0 50 CGAA in-vitro Cc1cccc(C(=O)O[C@@H](C)CN2CCCCC2)c1 4552907 IMINSZZAJSJCJP-AWEZNQCLSA-N 261.365 3.026 0 50 CGAA CCOc1ccc(NC(=O)NCc2cccs2)cc1 6699117 IXGMBFHKMNYAOZ-UHFFFAOYSA-N 276.361 3.469 0 50 CGAA O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1 6831932 CMHVFAAYGGAOCP-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA CCCN1CCC[C@@H](n2ccnc2-c2cccc(O)c2)C1 1857677656 LINGBDFDFVZJLQ-OAHLLOKOSA-N 285.391 3.303 0 50 CGAA CCCC[C@@H](C)C(=O)N[C@@H](c1nccc(C)n1)C1CC1 241470658 NWWMBUBDFFMHFP-BXUZGUMPSA-N 275.396 3.179 0 50 CGAA NC(=O)c1ccc(-c2cnc3cc(F)ccc3c2)cc1 1239870713 VNGUGQSTVNZKNA-UHFFFAOYSA-N 266.275 3.140 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCC[C@H]2c2ccnn2C)c1 928375851 FPBBCXPRYKOGPU-INIZCTEOSA-N 283.375 3.014 0 50 CGAA COC(=O)c1cc(C2CC2)c(Br)s1 1857783235 AKYPBZXZOIJGFZ-UHFFFAOYSA-N 261.140 3.175 0 50 CGAA COc1ccc(-c2cn3cc(C)ccc3n2)cc1F 279890 BKKCRNAPVHDICT-UHFFFAOYSA-N 256.280 3.457 0 50 CGAA O[C@@H](CNc1ccc2ccccc2n1)c1ccsc1 218908847 BRLHAGHJIWEXIP-AWEZNQCLSA-N 270.357 3.442 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2CN[C@@H]1CCCOCC1 2325740734 HRUSDZXFQDTFDB-QWHCGFSZSA-N 280.437 3.030 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1 73313 PWAGFHSCLKYRGT-UHFFFAOYSA-N 296.417 3.241 0 50 CGAA CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 134110 BWLFBCWJSZVMHT-UHFFFAOYSA-N 266.753 3.346 0 50 CGAA C[C@H](O)c1nc2ccccc2n1CCOc1ccccc1 203353 LJXRBVOYUQIKCW-ZDUSSCGKSA-N 282.343 3.169 0 50 CGAA CC1CCN(C(=O)c2ccc(Br)cc2)CC1 216441 AERDAUHOGLBWMX-UHFFFAOYSA-N 282.181 3.321 0 50 CGAA COC(=O)c1ccoc1/C=C/c1cccc(OC)c1 2532364 DDFGTWRHUIKTJT-VOTSOKGWSA-N 258.273 3.245 0 50 CGAA CCc1nnc(CN2CCC[C@@H]2c2ccc(F)cc2)o1 55506611 HYPLMUCWJYAAPL-CYBMUJFWSA-N 275.327 3.108 0 50 CGAA O=c1[nH]cnc2scc(-c3ccc(Cl)cc3)c12 9019770 VSUODCNBLBXSNB-UHFFFAOYSA-N 262.721 3.305 0 50 CGAA C[S@](=O)(=NC(=O)Nc1ccccc1)c1ccccc1 100218611 RBONZOAMYQLCRC-LJQANCHMSA-N 274.345 3.375 0 50 CGAA CC(C)(C)OC(=O)N1CCC(CCC2CCNCC2)CC1 116452744 PHIKYAZZSFUWIW-UHFFFAOYSA-N 296.455 3.413 0 50 CGAA CN(C)CCNCCOc1ccc(C(C)(C)C)cc1Cl 20418821 FZUHPHKWYKYAJT-UHFFFAOYSA-N 298.858 3.168 0 50 CGAA C[C@@H](c1ccccn1)N(C)Cc1ccc(-n2ccnc2)cc1 67694513 FQPNLLFYDDGFRY-HNNXBMFYSA-N 292.386 3.460 0 50 CGAA COC(=O)c1cc(Cl)c(Br)cc1C 98214268 ONVFLPULKYBQAO-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA Cc1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1 374759 ZBSMMPBJJFTGME-LBPRGKRZSA-N 283.327 3.215 0 50 CGAA FC(F)(F)Cn1ccc(NCCc2ccccc2)n1 123774748 LMGNGWPKBBWCCT-UHFFFAOYSA-N 269.270 3.100 0 50 CGAA COc1ccc(F)cc1CN1CCCC[C@H]1CCN(C)C 72478103 RUSDFLOLONPXRP-INIZCTEOSA-N 294.414 3.141 0 50 CGAA CCO[C@@H](C)C(=O)Nc1cc(Cc2ccccn2)ccc1C 338127802 CREDPMPMRPIAGB-AWEZNQCLSA-N 298.386 3.344 0 50 CGAA COC1(OC)C(Cl)=CC(O)(C(C)(C)C)C=C1Cl 43199072 MPHZTHVDBXJEHE-UHFFFAOYSA-N 281.179 3.012 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1ccccc1OC1CC1 288207020 UCAKYBSEBLUMKV-GFCCVEGCSA-N 259.349 3.242 0 50 CGAA COC(=O)c1cc(Br)c(C)cc1Cl 234682735 IYZCGVHGVXENKL-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA CC1(C)CC[C@@H](NC[C@@H]2CCCO[C@H]2c2cn[nH]c2)C1 624241763 TZCULZGPMJBIPD-NWANDNLSSA-N 277.412 3.046 0 50 CGAA Cc1noc(C(C)C)c1C(=O)N[C@H]1CCc2ccccc2C1 299265154 KCDWUCZDTNIRJI-HNNXBMFYSA-N 298.386 3.394 0 50 CGAA COCC1(CNC(=O)Nc2cc(C)ccc2F)CCCC1 299797869 QTPUAJVAGXKJKN-UHFFFAOYSA-N 294.370 3.462 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccnc2ccccc12 670468100 MNULHXVLNCHANH-ZSHCYNCHSA-N 282.387 3.377 0 50 CGAA Cc1cccc2c(C(=O)NCC3(C4(O)CCC4)CC3)coc12 887536195 DNEHLDSJNCUISR-UHFFFAOYSA-N 299.370 3.166 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)CC12CCC2 1775956736 PIMJDEWYDQFGII-NSHDSACASA-N 283.368 3.031 0 50 CGAA CCO[C@H]1C[C@H](N(C)C(=O)CC2CCCC2)C1(C)C 170636698 LRFAPZCWIMEYMN-KBPBESRZSA-N 267.413 3.229 0 50 CGAA Cc1ccc(O)c(C)c1NCC(=O)Nc1ccccc1F 170603575 SYBQHEZVMAFNMN-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA CCS[C@H]1CCCC[C@H]1NCc1c(C)noc1C 190044003 UNSVCDYBOCCCOE-KGLIPLIRSA-N 268.426 3.445 0 50 CGAA Cc1noc2ncnc(N[C@@H]3CCCc4sccc43)c12 192533145 GQQMYVGVGZLLGV-SNVBAGLBSA-N 286.360 3.477 0 50 CGAA CC1(C)CN(C(=O)c2cc(-c3ccco3)[nH]n2)[C@@H]2CCC[C@@H]21 581390205 GUYGNWBCFLPPCA-SMDDNHRTSA-N 299.374 3.320 0 50 CGAA CCCCOc1ncccc1CNC(=O)/C=C(/C)Cl 585122129 OGBASHBEYRXCRC-LUAWRHEFSA-N 282.771 3.019 0 50 CGAA CNc1nc(C)cc(NCCCc2ccccc2F)n1 1506418563 RKFPSJUUUZJRMK-UHFFFAOYSA-N 274.343 3.011 0 50 CGAA COc1cc2c(cc1OC)[C@H](C(C)C)NC(C)(C)C2 5911893 JJJVELHBFGBXKV-HNNXBMFYSA-N 263.381 3.325 0 50 CGAA CN(C/C=C/C(=O)O)Cc1cc(Cl)cc(Cl)c1 1615588242 ZWTKHXRXZXPYFU-NSCUHMNNSA-N 274.147 3.066 0 50 CGAA COc1cccc2c(=O)n([C@@H](C)CC(C)C)cnc12 584903524 YTIPRGZOBXDZDH-NSHDSACASA-N 260.337 3.012 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cc1C 16579776 IMUVNWWIBHWCIV-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2CC1=O 169652980 HIBBYIKNXPWWOI-IAQYHMDHSA-N 268.360 3.066 0 50 CGAA Cc1cccc(-c2noc(CNC(=O)C3CCCCC3)n2)c1 4502229 YQHBGFQOPPOBII-UHFFFAOYSA-N 299.374 3.242 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2cccc(C)c2)c1 6726149 NODPHRRBAIOPFC-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1ccco1 6746505 NLEFEQGIXAGDPM-CQSZACIVSA-N 287.315 3.090 0 50 CGAA Fc1ccc(CN2C3=NCCCN3c3ccccc32)cc1 4334103 LXOFDRFYSDHQTI-UHFFFAOYSA-N 281.334 3.412 0 50 CGAA CC(=O)c1ccc(C(=O)Nc2nc3cccc(C)c3[nH]2)s1 1875251099 WJVHCLCETFAHQZ-UHFFFAOYSA-N 299.355 3.388 0 50 CGAA OCCCNc1ncnc2sc(-c3ccccc3)cc12 1927607 JYTXBEIHFUQUIS-UHFFFAOYSA-N 285.372 3.153 0 50 CGAA COc1ccc(NC(=O)C(C)(C)CC(C)C)c(C)n1 127707180 LVEJNSOPHGGPFK-UHFFFAOYSA-N 264.369 3.409 0 50 CGAA CCC(CC)n1ccc(C(=O)NN2[C@@H](C)CCC[C@@H]2C)n1 808008370 SGGLGAPFJLGHMM-STQMWFEESA-N 292.427 3.152 0 50 CGAA C[C@@H]1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1 2445508 ODFUYFKYZHNULC-VIFPVBQESA-N 283.356 3.247 0 50 CGAA C[C@]1(c2cccnc2)OC(=O)N2CCc3ccccc3[C@@]21C 4709126 NGQWCTBAXUWMMB-QZTJIDSGSA-N 294.354 3.221 0 50 CGAA C[C@@H](c1ccccc1)n1c([C@@H](C)NC=O)nc2ccccc21 4809837 ZGGBCSNJQAJQGI-KGLIPLIRSA-N 293.370 3.453 0 50 CGAA CCOc1cc(CN2CCCCCC2)ccc1OC 239214 YCJIOTWOCOEECC-UHFFFAOYSA-N 263.381 3.470 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 393579 OKUGOHCCKVGQST-YVEFUNNKSA-N 289.375 3.461 0 50 CGAA COC(=O)c1c(NC(=O)CC(C)C)sc(C)c1C 474841 GXYUBYJJBPUECG-UHFFFAOYSA-N 269.366 3.136 0 50 CGAA O=C1c2ccccc2C(=O)N1CCSc1ccccc1 527797 NXWKUYHUNKLFAC-UHFFFAOYSA-N 283.352 3.075 0 50 CGAA CCc1cccc(CC)c1NC(=O)CN(CC)CC 1997251 NBFJDONISMZDIC-UHFFFAOYSA-N 262.397 3.092 0 50 CGAA c1ccc([C@H]2C3=C(CCCC3)N=C3N=NNN32)cc1 4550929 QAADUBHZGNZSOF-ZDUSSCGKSA-N 253.309 3.113 0 50 CGAA C[C@@H](N/C=C1/N=C(c2ccccc2)OC1=O)c1ccccc1 8680754 XYUFKHUMDLZHQI-MLDYKZIASA-N 292.338 3.182 0 50 CGAA biogenic COc1ccccc1N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 103929318 HXUWJAIJQPWNGD-YESZJQIVSA-N 298.430 3.029 0 50 CGAA C[C@@H](C(=O)Nc1nc2ccccc2s1)N1CCCCC1 10494959 LZALZIRRGWPMQG-NSHDSACASA-N 289.404 3.109 0 50 CGAA COc1cc(OC)cc(-c2ccc3cc[nH]c(=O)c3c2)c1 67847618 MLIHIEUWAYQONF-UHFFFAOYSA-N 281.311 3.212 0 50 CGAA FC(F)(Br)[C@@](F)(Cl)Br 63146234 OVZATIUQXBLIQT-SFOWXEAESA-N 276.277 3.231 0 50 CGAA in-vitro COCc1ccc(NC(=O)Nc2ccnc(C)c2)cc1 252492579 MPPWKQGTBNLPTN-UHFFFAOYSA-N 271.320 3.180 0 50 CGAA CSc1ccc(-c2nc(C)cc(C)c2C(N)=O)cc1 32511823 WKHXDMAWUDLLGL-UHFFFAOYSA-N 272.373 3.186 0 50 CGAA CCOC(=O)C(C)(C)Oc1cc(C)ccc1Cl 6655345 QAEDYUPIQNVRSS-UHFFFAOYSA-N 256.729 3.369 0 50 CGAA CC1(C)CN(C(=O)c2ccccc2-n2cccn2)[C@H]1C1CC1 335816521 OXUAXCLCCMBGRC-INIZCTEOSA-N 295.386 3.133 0 50 CGAA CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1cccc(F)c1 72115774 IUVKAUWXSFJFMV-LBPRGKRZSA-N 287.338 3.251 0 50 CGAA Cc1cc(C(=O)Nc2ccncc2F)nc2ccccc12 123167644 HPSJHBYWXFGNBF-UHFFFAOYSA-N 281.290 3.330 0 50 CGAA CC(C)Nc1ccc(Cl)c(-n2nnnc2C2CC2)c1 176167768 GLUYRZWMYQZSTG-UHFFFAOYSA-N 277.759 3.013 0 50 CGAA Cc1cc(NCc2ccccc2OC(C)C)cc(C(N)=O)c1 449528217 NWFXJYZVFTZVNK-UHFFFAOYSA-N 298.386 3.493 0 50 CGAA O=C(NCCc1ccccc1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 241810023 SCMHESUUMBRFNW-MDMSPXHWSA-N 298.430 3.353 0 50 CGAA CO[C@H](C)c1cccc(-c2nc(C(F)(F)F)nn2C)c1 426523762 ZVJSRMKAZZMPFX-MRVPVSSYSA-N 285.269 3.208 0 50 CGAA CNc1cc(C)nc(-c2cccc(-n3nc(C)cc3C)c2)n1 97743157 QVMPRXCPRXMBAB-UHFFFAOYSA-N 293.374 3.296 0 50 CGAA C[C@H](NC(=O)CCCN1CCCCC1)c1cccs1 828000446 GVMPJBQOGPOUTM-ZDUSSCGKSA-N 280.437 3.191 0 50 CGAA CCc1nc(C)c(CNCC[C@H]2CCCCN2C(C)C)[nH]1 952990675 RYMXEIUVVCERTQ-OAHLLOKOSA-N 292.471 3.023 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccsc2)cc1 16651192 GZZGLCKVKSBYEA-SNVBAGLBSA-N 261.346 3.248 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc(F)c1 373328 XJLKOVUZFWZAMU-NSHDSACASA-N 259.280 3.232 0 50 CGAA O=C(O)c1cccc(C(F)(F)F)c1Br 16159336 FIMDBAHLQCCYJK-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1 460521 BPPMFSSMTHXNCA-RMKNXTFCSA-N 295.338 3.418 0 50 CGAA COc1ccc(CNC(=O)c2ccc(Cl)cc2F)cc1 15425180 AKKCXKFFBMJBIS-UHFFFAOYSA-N 293.725 3.418 0 50 CGAA CCN(CC)CCOCCOc1c(C)cccc1C 2894671 KCRSWSACPBTVCD-UHFFFAOYSA-N 265.397 3.041 0 50 CGAA Cc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl 1847942 TYDLGASFRRAUKQ-UHFFFAOYSA-N 288.709 3.487 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)N1CCCc2ccccc21 6731708 UPWPANZOBSLCBR-UHFFFAOYSA-N 296.326 3.400 0 50 CGAA CCn1cnc2cc(NC(=O)c3ccccc3F)ccc21 5451598 UWRQRISEJWJLJC-UHFFFAOYSA-N 283.306 3.448 0 50 CGAA CC1(n2ccnc2-c2cccc3ncccc23)CCNCC1 1875249803 BWOZXIGIRAOGOV-UHFFFAOYSA-N 292.386 3.197 0 50 CGAA S=C(NCCCc1ccccc1)NC1CCCCC1 6864149 WBVQIFRQTDIGJM-UHFFFAOYSA-N 276.449 3.416 0 50 CGAA CC(C)(C)OC(=O)N[C@H](CF)Cc1ccccc1 575447540 YSUIOQVGIFCYDO-LBPRGKRZSA-N 253.317 3.092 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 30917 TWSDWWJUINKGGN-LBPRGKRZSA-N 298.342 3.051 0 50 CGAA O=C(O)c1ccccc1C(=O)Nc1cccc2ncccc12 42994 NQZJAVAHPPJLDF-UHFFFAOYSA-N 292.294 3.185 0 50 CGAA CCNC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 188813 CINDSJGTCCZHHM-LLVKDONJSA-N 276.767 3.377 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 470198 XEKPIBUPPXQAMU-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 476475 LNXOLIRHXMVUSL-KBPBESRZSA-N 287.359 3.416 0 50 CGAA COc1ccccc1CNC(=O)c1ccc(C)cc1C 514574 APWRPCULSYXSLX-UHFFFAOYSA-N 269.344 3.242 0 50 CGAA CC(C)(C)OC(=O)N1CCC(Oc2ccccc2N)CC1 2563894 ISHIDQUFPVMERM-UHFFFAOYSA-N 292.379 3.047 0 50 CGAA CCc1ccccc1NC(=O)C(=O)N[C@H](C)c1ccccc1 2943963 LQFRBZXIRWJIME-CYBMUJFWSA-N 296.370 3.065 0 50 CGAA Cc1cc(C)c(OCCOCCNC(C)C)c(C)c1 2981037 PLUPCQUYLQSKFY-UHFFFAOYSA-N 265.397 3.005 0 50 CGAA Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 3124821 ZAXNCRKVXUFGOF-UHFFFAOYSA-N 282.748 3.416 0 50 CGAA O=C(c1ccc2ccccn12)N1CCC[C@H]1c1cccnc1 2356166410 WKRFPPUBIGQYSE-INIZCTEOSA-N 291.354 3.312 0 50 CGAA Cc1nn(C)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 4651351 VEWMHKVIJLGQEC-UHFFFAOYSA-N 287.407 3.192 0 50 CGAA O=C(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1 6700862 PLEITRINJGLMFU-UHFFFAOYSA-N 280.755 3.066 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2C1 100569422 DWBPBMBYSFXILU-ZIAGYGMSSA-N 269.344 3.231 0 50 CGAA CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 226519769 MDPJYVAFNUZNLW-XSPKLOCKSA-N 267.419 3.234 0 50 CGAA CC/C=C/CC(=O)N(Cc1c(C)nn(C)c1C)C(C)C 55341450 VGHYCKWJGQWEEV-CMDGGOBGSA-N 277.412 3.130 0 50 CGAA Cc1noc(Cl)c1CC(=O)N1CCC[C@H](C(C)C)CC1 114699573 JOUZNCWOWHPIAP-LBPRGKRZSA-N 298.814 3.464 0 50 CGAA Cc1cnn(CCCN[C@@H](C)CCc2ccccc2)c1 65417101 DCCARDZZYSOYTK-INIZCTEOSA-N 271.408 3.193 0 50 CGAA COc1ccc(F)cc1C(=O)N1Cc2ccccc2C[C@H]1C 353319286 CQFSEQNKALHHCL-GFCCVEGCSA-N 299.345 3.421 0 50 CGAA COc1cccc2c1OCC[C@@H]2Nc1ncc(C)c(C)n1 362402381 PCFYLLAVGBGROP-ZDUSSCGKSA-N 285.347 3.038 0 50 CGAA Cc1cc2[nH]ncc2cc1NCc1cccnc1C 252507878 WVTGLEMSWKMEHD-UHFFFAOYSA-N 252.321 3.187 0 50 CGAA CCc1nc(C)c(CN2CCC(CN(CC)CC)CC2)o1 428468857 QQMVQQKKWNAQDV-UHFFFAOYSA-N 293.455 3.099 0 50 CGAA CN1C(=O)C(C)(C)N(Cc2ccccc2)c2ccccc21 237998 HHPYWSCQYYHPKC-UHFFFAOYSA-N 280.371 3.448 0 50 CGAA COC(=O)c1nc(N)sc1-c1ccc(C(C)(C)C)cc1 3883435 JISUABXAIAEQOR-UHFFFAOYSA-N 290.388 3.476 0 50 CGAA CN(Cc1ccc(C(C)(C)C)cc1)Cc1ncc[nH]1 215605484 YTOMHLOOKPNBTN-UHFFFAOYSA-N 257.381 3.339 0 50 CGAA CSC[C@H](C)N1CCC[C@@H](C(=O)c2ccccc2)C1 32523718 CZDBRLYWNRXTNG-DZGCQCFKSA-N 277.433 3.333 0 50 CGAA CCOC(=O)c1cc(F)c(Cl)c(Br)c1 36532937 XQZWZWQSUQARKU-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA Cc1noc(CN(C)Cc2cccc3c(C)c(C)[nH]c23)n1 216046110 KBZHQESNBLDIKG-UHFFFAOYSA-N 284.363 3.108 0 50 CGAA CCCO[C@@H]1CCCN([C@@H]2CCc3ccccc3C2)C1 32516026 SCBWZQBYFRWOSB-QZTJIDSGSA-N 273.420 3.435 0 50 CGAA COC(C)(C)[C@H](C)NCc1ccccc1OCC1CC1 340242850 BDEQZOQOYMLHLS-ZDUSSCGKSA-N 277.408 3.379 0 50 CGAA CN(C)C[C@H](CCCO[C@H]1CCCCO1)c1ccccn1 44124660 YYCZUUUEUWNRIS-RDJZCZTQSA-N 292.423 3.050 0 50 CGAA Cc1ccc2ncnc(N3CCCC[C@@H]3c3cc[nH]n3)c2c1 289186155 SNCGKIGQGTXTIQ-MRXNPFEDSA-N 293.374 3.393 0 50 CGAA O=C(/C=C/c1nc2ccccc2s1)N1C[C@H]2CC[C@H]1C2 193817748 FQRNUMHCGMCUQH-BRQSLIGTSA-N 284.384 3.320 0 50 CGAA Cc1ccn(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=N)c1 334157403 QMIISJGVZGNLPQ-UHFFFAOYSA-N 284.403 3.061 0 50 CGAA Cc1ccc([C@H](C)CCN2CCC3(CC2)COC(=O)O3)o1 97785032 OOVKXBIWXAVAPR-GFCCVEGCSA-N 293.363 3.083 0 50 CGAA CC(=O)N(Cc1cccs1)C1Cc2ccccc2C1 252482575 DJNPRZBKKYWHTI-UHFFFAOYSA-N 271.385 3.264 0 50 CGAA COC(=O)[C@@H]1C[C@@]2(C)CC[C@@]1(OCC(C)C)C[C@H]2C 257357546 OTGRMRUAZPRCJS-OCVGTWLNSA-N 268.397 3.417 0 50 CGAA COc1ccc(NC(=O)[C@@H](CC(C)C)n2cccc2)cn1 253400621 FAUCEACXTSIINX-CQSZACIVSA-N 287.363 3.118 0 50 CGAA Cc1nc(C)c(C(=O)N2CCC[C@@H]3C[C@H](C)CC[C@H]32)o1 685939576 AHIGHVFYXYJVDB-LERXQTSPSA-N 276.380 3.332 0 50 CGAA CN[C@@H](CC(C)C)C(=O)N[C@@H](c1cccs1)C(C)C 1875270214 PUDJKHNISCIAHN-GXTWGEPZSA-N 282.453 3.196 0 50 CGAA c1cncc(Oc2cccc(OC[C@H]3C[N@@]3CC3CC3)c2)c1 1875384138 CRRUOMRFQSJQTO-FOIQADDNSA-N 296.370 3.347 0 50 CGAA C=CC(=O)N(Cc1ccc2c(c1)COCC2)[C@@H]1CC[C@@H](C)C1 1875382961 ZDZIIQDAFHXQQB-RDTXWAMCSA-N 299.414 3.463 0 50 CGAA Cc1cccc(CN(C[C@H]2CCCO2)C(=O)c2cc[nH]c2)c1 952962446 FERMXGGNWRXIIL-QGZVFWFLSA-N 298.386 3.145 0 50 CGAA CN(C)C(=O)c1cccc(Nc2ccnc(C(C)(C)C)n2)c1 1174084882 PEUOEWOTPFTPNK-UHFFFAOYSA-N 298.390 3.220 0 50 CGAA C=CC(=O)N[C@@H](c1ccc(F)cc1F)C(C)(C)C 1335860300 MQQPJQZKDPBZLN-ZDUSSCGKSA-N 253.292 3.354 0 50 CGAA C=CC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1 1336676221 KSRDFVHCPQHLKD-UHFFFAOYSA-N 271.360 3.079 0 50 CGAA CC(C)c1cnc([S@@](=O)Cc2ccccn2)n1C(C)C 170618865 WUMIVRBLKAWFFE-FQEVSTJZSA-N 291.420 3.290 0 50 CGAA Cc1cc(C)n(-c2ccc(Oc3nnc(C)c(C)n3)cc2)n1 578224023 MFJIWBMGUBMSHI-UHFFFAOYSA-N 295.346 3.083 0 50 CGAA Cc1ccc([C@@H]2C[C@H](C)N(C(=O)Cc3cnc(C)o3)C2)cc1 640237543 NLJAXVNMXXDIPG-XJKSGUPXSA-N 298.386 3.239 0 50 CGAA Cc1ccc(Br)cc1CN[C@H](C)[C@H]1CCOC1 190698668 RMQMBCKVNLHCKF-NEPJUHHUSA-N 298.224 3.272 0 50 CGAA CCC(=O)N[C@H](C)c1nc2cc(Cl)c(Cl)cc2[nH]1 585087756 NKZSLGYDDIBHIT-ZCFIWIBFSA-N 286.162 3.457 0 50 CGAA CSCc1nnc(S[C@@H](C)c2ccc(F)nc2)o1 585132948 JCGJFWMXLPPTKC-ZETCQYMHSA-N 285.369 3.320 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](CN)c1cc(F)cc(Cl)c1 698206851 IDLOHTCRNXFCHN-NSHDSACASA-N 288.750 3.004 0 50 CGAA COc1ccc(CN2CCC3(CCCC3)C2)cc1O 93336605 JGNGWTPYOQHUEV-UHFFFAOYSA-N 261.365 3.167 0 50 CGAA COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)cc1 226918 WJVGSPWPZGLTSK-VAWYXSNFSA-N 295.338 3.434 0 50 CGAA biogenic CCc1c(C)nn(C)c1NC(=O)c1cc2ccccc2cn1 1529159291 RZDHRHKAZGCOOH-UHFFFAOYSA-N 294.358 3.091 0 50 CGAA Cc1cc(CN2CCC[C@]3(CCC[C@H]3O)C2)ccc1F 1704342382 AMLGMURQKJAWNT-IAGOWNOFSA-N 277.383 3.261 0 50 CGAA O=C(O)c1c(Br)cccc1OC(F)(F)F 21299236 ZCMUHYSGAOIGEG-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA in-vitro CN(C)CCn1ccnc1-c1ccc(CC(F)(F)F)cc1 1857681810 BECMCQYYNZQCGW-UHFFFAOYSA-N 297.324 3.217 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(Br)cn1 12955585 CKXAMCSVTNPSCZ-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA in-vitro CCc1cc(C(=O)NCCc2ccc(OC)cc2)cs1 13327927 WDMPVWPLEGANSF-UHFFFAOYSA-N 289.400 3.292 0 50 CGAA CCc1cnc(C)nc1-c1cccc(-c2cc[nH]n2)c1 19720677 XANQRLSVOICARB-UHFFFAOYSA-N 264.332 3.405 0 50 CGAA c1ccc(-c2nc(CN3CCOC4(CCCC4)C3)co2)cc1 158370314 LIMWRUZMENYFLX-UHFFFAOYSA-N 298.386 3.487 0 50 CGAA CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2)cc1 56931 BUGCHAIWUSBYIZ-UHFFFAOYSA-N 284.315 3.396 0 50 CGAA in-vitro C[C@@H]1OCC[C@@]1(C)NC(=O)Nc1ccc(C2CCC2)cn1 333606166 DLEYWNCYLQQFKB-MEDUHNTESA-N 289.379 3.038 0 50 CGAA CCOC(=O)C1CCN(Cc2cc(C)ccc2C)CC1 237786 GSEWWZQAVDXSOB-UHFFFAOYSA-N 275.392 3.079 0 50 CGAA Fc1ccc(CN2CCC(N3CCCCC3)CC2)cc1 4745809 XRGPFLGAOBKDOU-UHFFFAOYSA-N 276.399 3.276 0 50 CGAA CCOc1ccccc1OCCN(C)Cc1ccoc1 63856595 IRSAWKRSJJMYKQ-UHFFFAOYSA-N 275.348 3.189 0 50 CGAA COC(=O)c1ccc(Cl)c(Br)c1F 306280844 DYVLEYOIBDTZLH-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA COc1ccc(NC(=O)c2ccccc2F)cc1OC 209600 FDVHMQWUNRNMFH-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA O=C(O)[C@@H]1CC2c3ccccc3C1c1ccccc12 391602 LZKBBIGRPXLMRB-HWOWSKLDSA-N 250.297 3.368 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2cccc(O)c2)c1 398587 VEMXLBQOSPAFMV-UHFFFAOYSA-N 288.303 3.053 0 50 CGAA Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCO3)n2)cc1 433909 ABEMORBZNIIDRY-ZDUSSCGKSA-N 288.372 3.236 0 50 CGAA Cc1ccc2c(=O)c(C(=O)c3cccc(F)c3)coc2c1 446801 VGYHDUCMCARARM-UHFFFAOYSA-N 282.270 3.472 0 50 CGAA CCC(=O)N1C[C@@]23C=C[C@@H](C[C@@H]2CC12CCCCC2)O3 443667 ZVSXBCIDRDUSKT-KEYYUXOJSA-N 275.392 3.045 0 50 CGAA biogenic C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC1 451653 LISUDSMWNSDEKF-SECBINFHSA-N 288.174 3.383 0 50 CGAA CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 459290 JBALGFMLLIBPJV-UHFFFAOYSA-N 294.306 3.428 0 50 CGAA biogenic COc1cccc(C(=O)NCCC2=CCCCC2)c1OC 496484 GTFMSEUCFUYZJL-UHFFFAOYSA-N 289.375 3.324 0 50 CGAA COc1nc(C)ccc1-c1noc(-c2ccccc2C)n1 498627 RFRLIRCMYYDAAM-UHFFFAOYSA-N 281.315 3.424 0 50 CGAA Oc1ccccc1C1OCC([C@H]2CC=CCC2)CO1 863052 ZPWPDQYLZRYSGK-FUJMWEONSA-N 260.333 3.410 0 50 CGAA COc1ccc(OCCCN2CCCCCC2)cc1 2823851 JVPNGNGDKVPOJY-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA C[C@H](O)CNCCCOc1ccc(Cl)cc1C(C)(C)C 2879692 INPHLPMLZBYOIG-LBPRGKRZSA-N 299.842 3.377 0 50 CGAA CC(C)Oc1ccccc1OCCOCCNC(C)(C)C 2980657 WBDGKJKABXEXPP-UHFFFAOYSA-N 295.423 3.257 0 50 CGAA CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccs1 4943559 UVDHZHOJFWRTIV-UHFFFAOYSA-N 299.355 3.070 0 50 CGAA O=C(COc1ccc(F)cc1)N[C@@H]1CCCc2ccccc21 6231950 NAZXXADWGUAESZ-QGZVFWFLSA-N 299.345 3.398 0 50 CGAA CCOc1c(CNCc2ccccc2)cccc1OC 6703306 ZDPDDTKRGHDLEC-UHFFFAOYSA-N 271.360 3.384 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)c(C)c1 6725860 HTWMZVPBXAKCQI-UHFFFAOYSA-N 297.326 3.382 0 50 CGAA CCOc1cccc(NC(=O)[C@H]2CCC[C@H](N(C)C)C2)c1 225801514 ZGTDISUYGVJTQR-ZFWWWQNUSA-N 290.407 3.144 0 50 CGAA O=C(CC(F)(F)F)N1CCC[C@]2(CC=CCC2)C1 114434223 LFYWOIFGOUERQU-GFCCVEGCSA-N 261.287 3.288 0 50 CGAA CCOc1cccc(NC(=O)Cc2ccc(F)cc2)c1 55767757 MEXIDUNJASOZBE-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CSc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1 20599945 ARVWJVJEZVAHLC-UHFFFAOYSA-N 298.367 3.155 0 50 CGAA C/C=C/[C@H](CC(=O)OC)[Si](C)(C)c1ccccc1 170167335 LCBVSVWXXPCVKB-VZUFXWRPSA-N 262.425 3.111 0 50 CGAA CC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2 37868493 IVXAOIULAWZCPH-UHFFFAOYSA-N 258.365 3.044 0 50 CGAA c1ccc2sc([C@@H]3CCCN(Cc4cnc[nH]4)C3)nc2c1 215315611 QHODAWCCFGYLOO-GFCCVEGCSA-N 298.415 3.399 0 50 CGAA CCc1nc(C)c(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)o1 71756986 FJWJLXWTVOARJQ-LLZFXZEUSA-N 288.391 3.054 0 50 CGAA COc1cccc(C(=O)N2c3ccccc3C[C@H]2C)c1OC 70707922 DUASSVALGWFFOK-GFCCVEGCSA-N 297.354 3.295 0 50 CGAA CC1(C)CN(Cc2ccc(F)cn2)Cc2ccccc2O1 289134143 YAHKTANZVPZPTL-UHFFFAOYSA-N 286.350 3.394 0 50 CGAA C[C@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1cccnc1 177308817 FGJGWVBJHSCVGW-WMLDXEAASA-N 295.386 3.169 0 50 CGAA O=C(O)c1ccc(-c2cnn([C@H]3CCCCO3)c2)s1 221243660 NXGOCJPBFRHGQR-GFCCVEGCSA-N 278.333 3.009 0 50 CGAA Cc1ccc(NC(=O)NCC2CCOCC2)c2cccnc12 96167222 JKBNTCIBTGITGF-UHFFFAOYSA-N 299.374 3.091 0 50 CGAA CCO[C@H](C)CN(C)C(=O)Nc1ccc2ncccc2c1 95500444 DWQNWIPPQNDMSC-GFCCVEGCSA-N 287.363 3.124 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)CC2(N)CCC2)C1 237497266 NEHZMYDDRWUEHV-IUODEOHRSA-N 290.382 3.007 0 50 CGAA CO[C@@]1(C)CCCN(Cc2c(F)ccc(O)c2F)CC1 294520627 CMJUSJJLXDBLHF-HNNXBMFYSA-N 285.334 3.061 0 50 CGAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@@H]4CC[C@]35C)[C@@H]1CC[C@H]2O 257346293 XPHGBPFEVNHDGX-HHYMBAITSA-N 290.447 3.361 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1C(=O)NCC1(N(C)C)CCCC1 534667033 YJIKPDYDTHFRHQ-QGZVFWFLSA-N 298.430 3.081 0 50 CGAA O=C(O)Cc1c(Cl)cc(Cl)cc1OC(F)F 263624604 RXIILLAOPLHTAM-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA O=C1C[C@H](n2ccnc2-c2ccco2)CN1c1ccccc1 1940197169 WRFVDUJWYNCTKZ-AWEZNQCLSA-N 293.326 3.121 0 50 CGAA Cc1ccccc1CC1(NC(=O)C[C@@H]2CCCOC2)CC1 299768941 NTRINXGSUSKQJV-HNNXBMFYSA-N 287.403 3.003 0 50 CGAA CN1CCCCC[C@H]1c1ncnn1C1CCCCC1 670460754 IKTOTNYGEQCPEE-AWEZNQCLSA-N 262.401 3.330 0 50 CGAA Cc1coc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)n1 1875356381 JKDRUQNZZPXFFN-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA CC(C)c1ccc2ncnc(NC3([C@H](C)O)CC3)c2c1 664548982 ITNZQBBPIOWMKV-NSHDSACASA-N 271.364 3.079 0 50 CGAA CCn1c(C)cc(C(=O)Nc2ccc3c(c2)CCN3)c1C 170676675 ATWPHOSPRPPDMW-UHFFFAOYSA-N 283.375 3.345 0 50 CGAA CCC(CC)(CC)CNc1cc(C(=O)N(C)C)ccn1 170663174 HRRCSHFOPDKLOR-UHFFFAOYSA-N 277.412 3.412 0 50 CGAA CC(C)=C[C@H]1[C@@H](C(=O)NCC2(O)CCCCCC2)C1(C)C 170633116 MSAZSGBOMSTQMC-GJZGRUSLSA-N 293.451 3.426 0 50 CGAA C[C@@H]1C[C@H](CC(=O)NC[C@@H]2CCCN2C)CC(C)(C)C1 170620677 VXPJDAQYDUQLPP-KFWWJZLASA-N 280.456 3.049 0 50 CGAA CCc1ccc(NC(=O)N2C[C@@H](C)C(=O)[C@H](C)C2)cc1F 666426568 QJCGVKRCVTYZRM-GHMZBOCLSA-N 292.354 3.077 0 50 CGAA CC(C)n1cc(N=c2ccnc(-c3ccccc3)[nH]2)cn1 552004820 WRAZXAIQKLXWPV-UHFFFAOYSA-N 279.347 3.087 0 50 CGAA CCc1nc(C)ccc1OCC(=O)N[C@H]1CCCC[C@@H]1C 190776261 JENMIACBAUREMC-WFASDCNBSA-N 290.407 3.026 0 50 CGAA O=C(Nc1ccc(O)c(Cl)c1)Nc1ccncc1F 190982927 HLPOFPKTBREBCU-UHFFFAOYSA-N 281.674 3.224 0 50 CGAA CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F 672322134 VXIREWABAJIAHC-UHFFFAOYSA-N 283.310 3.107 0 50 CGAA COCc1cc(CNC(=O)c2ccoc2Cl)ccc1F 192307505 UGDMDULYYMZQGE-UHFFFAOYSA-N 297.713 3.149 0 50 CGAA Cc1occc1SCc1nnc(C(C)C)n1C 131310194 TVVZZKYHDCUFOU-UHFFFAOYSA-N 251.355 3.132 0 50 CGAA O=C(O)[C@H]1C[C@@H]1c1ccc(Br)cc1Cl 161065262 SOTKSUVHBCTUEP-SFYZADRCSA-N 275.529 3.291 0 50 CGAA O[C@H](CNCc1cnc(C2CC2)o1)c1cc2ccccc2o1 1615045580 JJCMQVVFLVPMHD-CQSZACIVSA-N 298.342 3.121 0 50 CGAA Cc1cc(CNc2cccc3c(C)nccc23)n(C)n1 1616038891 RYNIGUHNBGKNDI-UHFFFAOYSA-N 266.348 3.197 0 50 CGAA C[C@@H](CCc1ccccc1)NS(=O)(=O)c1cccs1 5060185 JXRNQNOXMBNKBD-LBPRGKRZSA-N 295.429 3.048 0 50 CGAA C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)O 19517837 VYNVKOASFFETBR-SCSAIBSYSA-N 285.674 3.319 0 50 CGAA O=C(c1[nH]nc2c1CCCC2)N1CCC[C@@H]1c1ccccc1 126952605 ZRROCTGSEDAHSM-MRXNPFEDSA-N 295.386 3.266 0 50 CGAA Cc1nccn1CCCCNC(=O)c1cccc(Cl)c1 129801729 YIZVROMJZREDLB-UHFFFAOYSA-N 291.782 3.055 0 50 CGAA CC(C)c1noc(-c2ccnc(N3CCC[C@@H](F)C3)c2)n1 582638520 AGDFJXNNCULYQA-GFCCVEGCSA-N 290.342 3.193 0 50 CGAA Cc1c(N[C@@H]2COCC2(C)C)cnn1-c1ccccc1 926109922 QJOLPPZSTPWOPG-OAHLLOKOSA-N 271.364 3.018 0 50 CGAA Cc1c(C(=O)O[C@H](C)c2cscn2)cnn1C(C)C 847815594 NTQWZSIAPPXKJC-SNVBAGLBSA-N 279.365 3.147 0 50 CGAA Cc1ccccc1NC(=O)CN(C)C1CCCCC1 7786536 WAKZCQISEFTWBN-UHFFFAOYSA-N 260.381 3.198 0 50 CGAA FC(F)(F)c1cscc1CN[C@@H]1CCCOC1 352826682 WLYXFTSDFFNKOI-SECBINFHSA-N 265.300 3.036 0 50 CGAA CCc1nnc(NCCc2cccc(C(F)(F)F)c2)o1 91757350 HPJRVITTYBSNIE-UHFFFAOYSA-N 285.269 3.305 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1C[C@H]1C1CCC1 844312123 CUYYKFPUWZGCJK-WDEREUQCSA-N 250.729 3.110 0 50 CGAA Cc1ccccc1C[C@H](CO)CN[C@H](C)c1cccc(O)c1 2325749123 SVOHKFBRNNAFSW-CVEARBPZSA-N 299.414 3.202 0 50 CGAA Cc1ccc([C@@H]2C[C@@H](C)N(c3ccc(C(=O)O)cn3)C2)cc1 2325854703 QRWSFOBDAGFCDV-CZUORRHYSA-N 296.370 3.471 0 50 CGAA CN(C)C(=O)c1cncc(-c2csc(C(F)F)c2)c1 2325862902 MYKWUMHAZCDTCR-UHFFFAOYSA-N 282.315 3.450 0 50 CGAA O=C(NCc1ccccc1)Nc1cc(=O)c2ccccc2o1 122866 YSNWEMMCSIFQTN-UHFFFAOYSA-N 294.310 3.115 0 50 CGAA COc1ccc(C(=O)OCc2ccc(C)cc2)cc1OC 150902 MHJSOENNJYUHFI-UHFFFAOYSA-N 286.327 3.369 0 50 CGAA CCN(C(=O)Cc1ccc(OC)cc1)C1CCCCC1 209986 LQTVUTNFOBFQRN-UHFFFAOYSA-N 275.392 3.419 0 50 CGAA COc1ccc(CN2C[C@H](C)C[C@@H](C)C2)c(OC)c1 220564 SJINWKBTSYPSBC-CHWSQXEVSA-N 263.381 3.182 0 50 CGAA COc1ccc(I)c2ccccc12 284231 NWQJUCCQFUTQMK-UHFFFAOYSA-N 284.096 3.453 0 50 CGAA CNC(=O)Oc1c(C)cc(Cl)cc1Br 397681 BTMCVGPQKZRBET-UHFFFAOYSA-N 278.533 3.129 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1OC 472179 UOJXFJJWWIKRQI-MRXNPFEDSA-N 299.370 3.169 0 50 CGAA COc1cc(CO)cc(Cl)c1OCc1ccccc1 474532 DJWIGOZKIYYPTC-UHFFFAOYSA-N 278.735 3.420 0 50 CGAA CCC(=O)Oc1ccc(C(=O)Nc2ccccc2OC)cc1 618982 SDFFSHWRKXNYQB-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA COc1cc(CNCc2c[nH]c3ccccc23)cc(OC)c1 4996635 IJQBHXLFMUPLIO-UHFFFAOYSA-N 296.370 3.475 0 50 CGAA CON(C)C(=O)c1ccc(NCc2ccc(F)cc2)cc1 225431285 NGCXMTSTQQRRKX-UHFFFAOYSA-N 288.322 3.071 0 50 CGAA COc1ccc([C@]2(C(F)(F)C(F)(F)F)CCCN2)cc1 57330637 WJYDHEHVCXIAAK-NSHDSACASA-N 295.251 3.472 0 50 CGAA Cc1cc(NCC2CCOCC2)nc(-c2ccccc2)n1 65381741 JYRPCTAFJBQEIE-UHFFFAOYSA-N 283.375 3.291 0 50 CGAA CCN(CC)c1nc(NC(C)(C)C)nc(NC(C)(C)C)n1 42141 NTZBADKSITUIKF-UHFFFAOYSA-N 294.447 3.139 0 50 CGAA biogenic COc1ccc(F)c(CN(C)Cc2csc(C)n2)c1 215374567 FRRIUZDSZHERQE-UHFFFAOYSA-N 280.368 3.231 0 50 CGAA O[C@@]1(C2=C[C@@H]3C=C[C@@H]4C=C[C@@H]2[C@H]43)C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216416863 LEFSKCMMPPWWLJ-MIORRFSHSA-N 276.379 3.270 0 50 CGAA CC(C)Cn1cc(C(=O)N2CCC=C(c3ccco3)C2)cn1 253418055 UYFLDQWHJPBHSV-UHFFFAOYSA-N 299.374 3.062 0 50 CGAA CCN(CC)[C@@H]1CCN([C@H]2CCCc3ccccc32)C1=O 367066752 KOPFUCISRRHUBD-DLBZAZTESA-N 286.419 3.007 0 50 CGAA Fc1ccc(C2CCN(CCc3ccncc3)CC2)nc1 606445386 BNFXRWGKRBJFMX-UHFFFAOYSA-N 285.366 3.038 0 50 CGAA COc1ccccc1CNC(=O)c1ccc2ccn(C)c2c1 40285253 LIYGXRLUTYMPHM-UHFFFAOYSA-N 294.354 3.117 0 50 CGAA CCCC(=O)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 290744534 XUSIYMSNNVEECG-ZWKOTPCHSA-N 283.371 3.378 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](N(C)C)C1 97463566 JEEMTKLHFWOONM-CYBMUJFWSA-N 295.814 3.206 0 50 CGAA Nc1ccc(Br)c(-c2cccc(F)c2)n1 141432143 BBYMNFIUXZMNRJ-UHFFFAOYSA-N 267.101 3.232 0 50 CGAA CCNc1ncc(C(=O)N2CC3(CCC3)[C@@H]2C(C)C)s1 295371608 PWFFJZSUJKXTMO-LBPRGKRZSA-N 293.436 3.226 0 50 CGAA CN(C)Cc1csc(CN(C)Cc2cccc(O)c2)c1 243956764 CDPKDENRIPRICI-UHFFFAOYSA-N 290.432 3.147 0 50 CGAA Cc1ccccc1CCc1cc(NC(=O)C(C)C)[nH]n1 182904088 KREXHNVPUQHEPT-UHFFFAOYSA-N 271.364 3.098 0 50 CGAA CCCOc1ccc(CCNC(=O)NC2(C)CCC2)cc1 584899281 CAJBTUINNKRRFV-UHFFFAOYSA-N 290.407 3.260 0 50 CGAA C=CC(=O)N(CCc1ccccn1)Cc1cccc(C)c1C 1875375412 BLHJVOMNFVYDLF-UHFFFAOYSA-N 294.398 3.456 0 50 CGAA Cc1cnc(N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)nc1 270255653 VYJGXNBRWJPUBL-GFCCVEGCSA-N 296.374 3.307 0 50 CGAA CC(=O)c1ccccc1-c1ccc(C(=O)O)c(F)c1 85476998 XTPPPCROVGUUCV-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro C[C@@H](NC(=O)C(C)(C)O)c1cc2cc(Cl)ccc2o1 170613038 JACNNTZIKVCMCS-MRVPVSSYSA-N 281.739 3.034 0 50 CGAA CC(C)Oc1ccc(NC(=O)c2cc[nH]n2)c(Cl)c1 188334440 IQKRSGTWRFLJPR-UHFFFAOYSA-N 279.727 3.103 0 50 CGAA Cc1ncc(CC(=O)N2C[C@H](c3ccccc3C)C[C@H]2C)o1 639809356 SCYGLGLUWSXUSM-UKRRQHHQSA-N 298.386 3.239 0 50 CGAA CCO[C@@H](CNC(=O)Nc1ncccc1C)c1ccccc1 193757236 MWHLLYFKAICWFO-HNNXBMFYSA-N 299.374 3.289 0 50 CGAA C[S@@](=O)Cc1cc(NCc2cccnc2)ccc1Cl 195558996 KHQDAEHKQXKATC-LJQANCHMSA-N 294.807 3.226 0 50 CGAA O=C(O)c1cc2cc(Br)cc(Cl)c2[nH]1 2582697 KNMMKGRZJTYUGJ-UHFFFAOYSA-N 274.501 3.282 0 50 CGAA in-vitro Cc1ccncc1CN1CCC[C@@](O)(c2ccccc2)CC1 1615566568 VWLBMKIFSLUTPY-IBGZPJMESA-N 296.414 3.264 0 50 CGAA Cc1ccsc1-c1noc(CN(C)C2CCC2)n1 1616037060 FHCQKMFNTHBPPG-UHFFFAOYSA-N 263.366 3.091 0 50 CGAA C[C@@H]1CCCN(C[C@@H](O)COc2cccc3ccccc23)C1 17245389 GVEMSOPLYLTIQY-NVXWUHKLSA-N 299.414 3.311 0 50 CGAA Cc1cc2oc(=O)cc(CN3CCCC[C@@H]3C)c2cc1O 2123706 RQUGNXHNRZZRAX-LBPRGKRZSA-N 287.359 3.181 0 50 CGAA biogenic C1=C(c2c[nH]c3ccccc23)CCC2(C1)OCCO2 3883847 BOSKLOMTRITQHA-UHFFFAOYSA-N 255.317 3.478 0 50 CGAA in-vitro O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1 1857524265 SBBQDUFLZGOASY-UHFFFAOYSA-N 268.268 3.253 0 50 CGAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Cl 100796879 AMQBBWMQJONXHH-NGERZBJRSA-N 293.750 3.025 0 50 CGAA COc1ccc(C[C@@H](C)NCc2ccco2)cc1OC 12383608 TXBKOBBGYWRGEG-GFCCVEGCSA-N 275.348 3.018 0 50 CGAA NC[C@H](Nc1ccnc(C(F)(F)F)c1)C1CCCCC1 261825531 UFVRGXZAOSDCND-LBPRGKRZSA-N 287.329 3.420 0 50 CGAA CCCc1nc(CNC2CSCCSC2)cs1 534631104 LZZWERMNUNMBJA-UHFFFAOYSA-N 288.507 3.034 0 50 CGAA O=C1NN=C(c2ccccc2)C[C@H]1c1c[nH]c2ccccc12 187699 CMYOELAEZMTMGH-AWEZNQCLSA-N 289.338 3.176 0 50 CGAA CCOc1nc(C)ccc1-c1noc(-c2ccco2)n1 387925 FBVLHVQGJCIMDX-UHFFFAOYSA-N 271.276 3.099 0 50 CGAA OCC1(Nc2nc3ccc(Cl)cc3s2)CC=CC1 2325874699 XRBYVASLHQIQHP-UHFFFAOYSA-N 280.780 3.443 0 50 CGAA CC[C@@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccccc1F 88975 KSMOLWQSYVVEIW-JOYOIKCWSA-N 264.296 3.045 0 50 CGAA CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(N)nc3C2)cc1 106530 JMMSRJPXFAIOJR-GFCCVEGCSA-N 295.386 3.269 0 50 CGAA Nc1nc2ccc(C(=O)Nc3ccccc3)cc2s1 241717 HWMYOGNXEBTENC-UHFFFAOYSA-N 269.329 3.131 0 50 CGAA COc1ccc(NC(=O)N[C@@H]2CCC[C@H](C)C2)cc1 406470 UOJKCGAMCWFZMU-WCQYABFASA-N 262.353 3.395 0 50 CGAA CCn1c(CNc2ccc(C(=O)O)cc2)nc2ccccc21 432061 UJHQGJWZLJVGTC-UHFFFAOYSA-N 295.342 3.367 0 50 CGAA CCN(CC)S(=O)(=O)c1ccc(C(C)(C)C)cc1 1213240 DWCBSWCUWWHHIT-UHFFFAOYSA-N 269.410 3.015 0 50 CGAA COc1ccc(NC(=O)CN2CCCc3ccccc32)cc1 2531705 GVUUFGQAHSYARO-UHFFFAOYSA-N 296.370 3.087 0 50 CGAA CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1 342636963 UJHUKAPYQHARLD-RBSFLKMASA-N 273.376 3.069 0 50 CGAA Clc1ccccc1-c1ccc(CNc2nc[nH]n2)o1 4999802 BIGSEBYCXHORSK-UHFFFAOYSA-N 274.711 3.330 0 50 CGAA CC(C)Oc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1 6702300 AMFHNZPGJHTCLW-UHFFFAOYSA-N 299.326 3.455 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1 7504935 BRUOOATYWAGRQI-SNVBAGLBSA-N 276.723 3.141 0 50 CGAA CC(C)CC(=O)Nc1ccc(NC(=O)C2CC2)cc1 9259180 JKFOKDABKNPBET-UHFFFAOYSA-N 260.337 3.020 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)Cc2cccc(C)n2)c1 55074324 XJXGDCUEMJGGAE-HNNXBMFYSA-N 269.392 3.156 0 50 CGAA COc1cc(Br)ccc1Br 28278428 YJGNTPRGNRICPY-UHFFFAOYSA-N 265.932 3.220 0 50 CGAA in-vitro Cc1cc(C)cc(NC(=O)[C@H](C)NC(=O)c2ccccc2)c1 20399079 WQEXLRTWHIJXSV-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA C/C(=C\c1ccco1)CN(C)Cc1c(C)noc1C 65397581 ABBYXVNIUSHAQC-DHZHZOJOSA-N 260.337 3.420 0 50 CGAA O=C(N[C@@H]1CCCOCC1)c1ccc(C2CCC2)cc1 252486704 HOVFPFFOTRDHFA-MRXNPFEDSA-N 273.376 3.253 0 50 CGAA O=C(O)COc1cccc(-c2cnc3ccccc3c2)c1 67896154 SCGDXANAJOHTMJ-UHFFFAOYSA-N 279.295 3.365 0 50 CGAA CS[C@@H](C)CCN(Cc1cccnc1)C1CC1 216462327 UFHHUZQWAFHGRO-LBPRGKRZSA-N 250.411 3.188 0 50 CGAA O[C@@H]1C[C@H](c2cccc(F)c2)N(Cc2cccs2)C1 282030054 ZCHZZMLZKOOCJN-UKRRQHHQSA-N 277.364 3.195 0 50 CGAA CC(C)CCNCC1(N2CCOCC2)CCCCCC1 32550911 ZTRPJIHLEYGFKV-UHFFFAOYSA-N 282.472 3.047 0 50 CGAA CC(C)c1noc([C@@H](C)n2ccc(C(F)(F)F)n2)n1 157107411 SZEWRFHZLRQGRF-SSDOTTSWSA-N 274.246 3.018 0 50 CGAA Cc1n[nH]c(C)c1CCN(C)Cc1ccc(F)c(F)c1F 215374627 BFBBQGXOIDVJBH-UHFFFAOYSA-N 297.324 3.118 0 50 CGAA CCc1ccc(-c2nccn2[C@H](CC)c2nc(C)no2)nc1 77455470 DZEPCHHOWYAVON-CQSZACIVSA-N 297.362 3.198 0 50 CGAA COc1cccc(-c2ccc(C=O)c(F)c2)c1OC 212990746 NTHMDMHEAFBOIC-UHFFFAOYSA-N 260.264 3.322 0 50 CGAA c1ccc(CCCCNc2cc(-n3ccnc3)ncn2)cc1 607143092 ZSMCNLHVUGUCPN-UHFFFAOYSA-N 293.374 3.097 0 50 CGAA COC1CCN(C(=O)N2[C@H]3CC[C@H]2c2ccccc23)CC1 335782494 LSVXWIZFEWPEDZ-HOTGVXAUSA-N 286.375 3.109 0 50 CGAA CCN(CC)C(=O)OC1CCN(Cc2ccccc2)CC1 96026722 CNFHGQHZCNDPJQ-UHFFFAOYSA-N 290.407 3.129 0 50 CGAA COc1cccc([C@H](C)N(C)Cc2cncn2C2CC2)c1 244633309 GATILCUYZRIJKU-ZDUSSCGKSA-N 285.391 3.420 0 50 CGAA C[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@H]1[C@H]6[C@H]7[C@H]8[C@@H]([C@@H]3[C@H]3[C@@H]8[C@H]8[C@H]7[C@H]1[C@H]5[C@@]8(C)[C@@H]43)[C@H]62 257359017 XYHGKWSRAPAZMV-QKUMSPRZSA-N 288.434 3.240 0 50 CGAA C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H]2CCCC[C@H]12 183860440 PKNYPNQXGLOXMQ-XPKDYRNWSA-N 297.402 3.143 0 50 CGAA COCC1(CNC(=O)c2csc(C(C)C)n2)CCCC1 456848135 AEPQEMXZNJSNCL-UHFFFAOYSA-N 296.436 3.203 0 50 CGAA O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCCCCC1 299757508 IHWOVDSEXTZMRC-UHFFFAOYSA-N 284.363 3.485 0 50 CGAA Fc1cc(I)c(F)cc1Cl 67800006 JPIRZHIXWRVIAX-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA in-vitro O=Cc1cnc(N2CC3(CCC3)[C@@H]2c2ccc(F)cc2)nc1 1875366966 QUFWBXUQLZREPV-HNNXBMFYSA-N 297.333 3.160 0 50 CGAA Cc1c(C2CCOCC2)oc(C(C)C)c1C(=O)O 958528887 XUNBWLDCSBRRSH-UHFFFAOYSA-N 252.310 3.304 0 50 CGAA Cc1cccc(N2CCC(NCc3ccoc3)CC2)c1 952964167 BQRNGKCXCWKFGX-UHFFFAOYSA-N 270.376 3.347 0 50 CGAA c1ccc(COC2CCN(C[C@H]3CCCOC3)CC2)cc1 244719094 LWRXSGWPPGUFIK-QGZVFWFLSA-N 289.419 3.094 0 50 CGAA CC(=O)c1cc(F)ccc1N1CCC[C@]2(CCCOC2)C1 631143104 QFJUYOGCNLSZML-KRWDZBQOSA-N 291.366 3.425 0 50 CGAA COc1cc2nc(/C=C/c3cocn3)sc2cc1OC 170090343 ZZQKGNIAWCQJDX-ONEGZZNKSA-N 288.328 3.472 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2ccc(O)cc2)c1 170087883 RLKTVQNEEAWTIC-UHFFFAOYSA-N 257.293 3.048 0 50 CGAA NC(=O)c1csc(CN2CCCC[C@H]2C2CCC2)c1 585089220 HFCSXPSKACCHAS-AWEZNQCLSA-N 278.421 3.002 0 50 CGAA CCc1cnc(S[C@@H](C)c2ccc(F)nc2)[nH]1 585133150 XGRINEUFAMEVDC-QMMMGPOBSA-N 251.330 3.360 0 50 CGAA CCCn1nccc1NC(=O)[C@@H]1CCc2cc(F)ccc21 667927202 OXIZLYFCYRLFLT-CQSZACIVSA-N 287.338 3.101 0 50 CGAA CCc1nocc1CN1CCC[C@H](c2ncc(C)s2)C1 1615582615 ACYOOFMVWSDKRV-LBPRGKRZSA-N 291.420 3.382 0 50 CGAA CCCN(C(=O)c1cccnc1)c1ccc(C)cc1C(=O)O 12421343 WSGKJRUSOZQFEE-UHFFFAOYSA-N 298.342 3.145 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccccc1 13327666 NMQHSGLSEVPQCJ-JTQLQIEISA-N 258.321 3.036 0 50 CGAA Fc1cccc2ncc(-c3cnc4c(c3)CNCC4)cc12 1875245308 URVJLFRYQKRWAF-UHFFFAOYSA-N 279.318 3.082 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1 2389149 ZPXVKCUGZBGIBW-NSHDSACASA-N 299.754 3.381 0 50 CGAA in-vitro C[C@H]1CCN(C(=O)Nc2cccnn2)[C@H](c2ccco2)C1 162402699 OBGVAVWTYSJHNA-RYUDHWBXSA-N 286.335 3.075 0 50 CGAA CC(C)C=CC(=O)NCCc1c[nH]c2ccccc12 2053535949 JWHPGSCNOXLGCK-UHFFFAOYSA-N 256.349 3.039 0 50 CGAA N[C@H]1C[C@H](c2cccc(-c3c[nH]c4nccc-4c3)c2)C1 2325776862 FXAISHVAJPZXBY-KOMQPUFPSA-N 263.344 3.386 0 50 CGAA O=C(Nc1ccc2n[nH]cc2c1Cl)c1cccnc1F 2325900118 LOPPEPAZLJNEES-UHFFFAOYSA-N 290.685 3.003 0 50 CGAA CCOc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1 246816 QJJZAIFOACCVEO-UHFFFAOYSA-N 285.274 3.025 0 50 CGAA COc1nc(C)ccc1-c1noc(-c2cccs2)n1 387929 QXVOJQRXLVOULE-UHFFFAOYSA-N 273.317 3.177 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1 455189 DTORZSPAGCIVCF-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA CO[C@H](C(=O)Nc1cccc(F)c1)c1ccccc1 460208 YIFIRDNLFFATRW-AWEZNQCLSA-N 259.280 3.152 0 50 CGAA Cc1ccc(C)c(-c2nc(-c3ccncc3)no2)c1 514706 GLVKCLODSKERNG-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA Cc1cc(C)nc(N(C#N)Cc2cccc(Cl)c2)n1 554826 KSZVCRHOAJZJIT-UHFFFAOYSA-N 272.739 3.235 0 50 CGAA O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1O 858706 OOQQYSZSLAIKLR-UHFFFAOYSA-N 297.339 3.163 0 50 CGAA CCCCNCCOc1cccc(Br)c1 3460507 WKSAFFLTQDTOQF-UHFFFAOYSA-N 272.186 3.218 0 50 CGAA CCc1ccc(C(=O)Nc2sccc2C(=O)OC)s1 4801818 OHJUHHZQIFVHHS-UHFFFAOYSA-N 295.385 3.411 0 50 CGAA Cc1ccccc1-c1noc([C@@H](C)NC(=O)c2ccco2)n1 6678030 QPUGSPRDWHCINX-LLVKDONJSA-N 297.314 3.129 0 50 CGAA NC(=O)CCSCc1ccc(Cl)c(Cl)c1 6729584 KEWNCKDYTCSLQG-UHFFFAOYSA-N 264.177 3.102 0 50 CGAA CN1CCC(NC(=O)Nc2cccc3ccccc23)CC1 6731319 JZTRWZFHJSMZRT-UHFFFAOYSA-N 283.375 3.056 0 50 CGAA Cc1ccc(OCCCn2cnc3ccccc3c2=O)cc1 22608352 WUWJCQZOMSIKOY-UHFFFAOYSA-N 294.354 3.174 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCCc1ccccc1 227220023 XUDDYEXPAAEDAZ-IKGGRYGDSA-N 287.403 3.337 0 50 CGAA Cc1nc2cc(-c3cccc(Cl)c3)nn2c(O)c1C 100631538 GQMYWLXOHJMWAY-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA Cc1cc(N2CCC[C@H](CO)C2)nc2cc(Cl)ccc12 23550111 TVUAKQJBYSNXGB-LBPRGKRZSA-N 290.794 3.405 0 50 CGAA CC(C)(CC(=O)N1CCC2(CCO2)CC1)c1ccccc1 216194449 IBUSAFDVJOSTAL-UHFFFAOYSA-N 287.403 3.136 0 50 CGAA Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1nccs1 4108240 KQGVOZYBSQLBNV-UHFFFAOYSA-N 274.267 3.296 0 50 CGAA O=C1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2C1 4831218 LEXXFFUKMREIKL-SNUQEOBHSA-N 294.398 3.456 0 50 CGAA biogenic COc1cccc(C(=O)C(C)(C)Br)c1 71423419 BJGJKLMADAQJDJ-UHFFFAOYSA-N 257.127 3.051 0 50 CGAA O=C(O)C[C@@H]1CCCN(c2nc3ccc(Cl)cc3o2)C1 34924869 UFYMPRPQTRWLAW-VIFPVBQESA-N 294.738 3.172 0 50 CGAA Cc1cc(C(=O)N2C[C@H](c3ccccc3C)C[C@@H]2C)[nH]n1 121083911 LYGZEULKXPOKNW-UONOGXRCSA-N 283.375 3.045 0 50 CGAA C[C@@H]1CCN(C)c2ccccc2N1C(=O)c1ccncc1F 173251691 BKGDAAVLUHNDCH-GFCCVEGCSA-N 299.349 3.096 0 50 CGAA CC(C)c1nn(C)cc1-c1noc([C@@H]2C[C@H]3C=C[C@H]2C3)n1 333473196 BCHJMMPAAPFYBO-SDDRHHMPSA-N 284.363 3.273 0 50 CGAA Cc1ccsc1-c1nccn1[C@H]1CC(=O)N(C(C)C)C1 82146612 NIDREUMRXYLTRH-LBPRGKRZSA-N 289.404 3.102 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)CCN1c1cccc(C(=O)O)n1 263403350 JUDGOGMIKZLSSJ-TZMCWYRMSA-N 282.343 3.162 0 50 CGAA CNC(=O)c1ccc(-c2cccc([C@H](C)OC)c2)o1 426470960 WMKQDJBNTTXAJK-JTQLQIEISA-N 259.305 3.014 0 50 CGAA C[C@@H]1CNc2ccccc2N(CCOc2ccccc2)C1=O 334163262 YEFMUEYMZXIIEY-CQSZACIVSA-N 296.370 3.160 0 50 CGAA Cc1cc(C)c2c(N[C@@H]3C[C@@H]4CC[C@H]3C4)ncnc2n1 95358001 KBXOFGHBDOKMPR-FRRDWIJNSA-N 268.364 3.242 0 50 CGAA COCC[C@H](Cc1ccco1)Nc1nccc2ncccc12 1875287228 ZMKWAIPSXFBBFP-CYBMUJFWSA-N 297.358 3.283 0 50 CGAA COc1cc(C)cc2c(C)c([C@@H](C)NC(C)=O)oc12 1875252371 SNACJEAAFWFJTQ-SNVBAGLBSA-N 261.321 3.255 0 50 CGAA CCCCN=c1[nH]nc(-c2cccc(Br)c2)o1 1875383711 DAHUGQUQQBJYBM-UHFFFAOYSA-N 296.168 3.133 0 50 CGAA CCn1c(SCc2coc(C)n2)nnc1-c1ccco1 408518572 OIDQUQFYCOWBSI-UHFFFAOYSA-N 290.348 3.147 0 50 CGAA FC(F)(F)c1cccc(-n2cc([C@H]3CCCCN3)nn2)c1 899683511 JUMWEWFSGJQSET-GFCCVEGCSA-N 296.296 3.101 0 50 CGAA C[C@H](c1nc2ccccc2o1)N1CCC(c2ncc[nH]2)CC1 272599315 UZOCWQJRNVTFHK-GFCCVEGCSA-N 296.374 3.492 0 50 CGAA CC[C@@]1(CO)CCCN(c2cccc(C(F)(F)F)n2)C1 275063542 WUGFRVBGYHEWBD-CYBMUJFWSA-N 288.313 3.089 0 50 CGAA Cc1ccc(F)cc1COc1ccc(S(C)(=O)=O)cc1 188154188 YDNHLCNDPCPKDD-UHFFFAOYSA-N 294.347 3.117 0 50 CGAA Cc1cc(C(=O)Nc2ccc(N3CCCCC3)cn2)co1 188711689 VSXATXYSCCFDTO-UHFFFAOYSA-N 285.347 3.226 0 50 CGAA FC1(F)CCC[C@H]1CSc1nnc2ccccn12 585086752 XEEUSTCNUQGRNA-VIFPVBQESA-N 269.320 3.257 0 50 CGAA Cc1nnc(CN2C[C@]3(C)CC[C@@H](C3)C2(C)C)s1 585116272 OGYCKMPGSKLKIP-SMDDNHRTSA-N 265.426 3.247 0 50 CGAA C[C@@H](Sc1nnc(N)[nH]1)c1cccc(Br)c1 135839299 PGEJMKAJZKNJIH-ZCFIWIBFSA-N 299.197 3.003 0 50 CGAA CCCN(CCc1ccccc1)Cc1[nH]cc(C)c(=O)c1C 1506398084 JWHJDHLARXZOSO-UHFFFAOYSA-N 298.430 3.446 0 50 CGAA COc1ccc(C(=O)O)nc1-c1ccc([C@@H](C)OC)cc1 1506398953 IFNATQNLVPQDQB-SNVBAGLBSA-N 287.315 3.163 0 50 CGAA Cc1cnc(NCC2(C)CCCCC2)nc1N(C)C 1529118704 OHNBDLWTXGYQJC-UHFFFAOYSA-N 262.401 3.233 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2cccc(F)c2)c1 859064 WKXCWRVBJHZMGM-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CCn1c([C@@H](C)NC(=O)c2ccco2)nc2ccccc21 11667373 OQJLNUUUJUHHBY-LLVKDONJSA-N 283.331 3.140 0 50 CGAA O=C(C1CCCC1)N1CCO[C@@H](CCc2ccccc2)C1 11843004 WKHLRVDFRNNLSH-KRWDZBQOSA-N 287.403 3.037 0 50 CGAA Clc1ccc2c(I)ccnc2c1 12957443 HUTDAIDVAMQWDX-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)cc2)cc1C 13945953 KBPWUCKNGAKTGS-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA O=C(O)c1cc(Br)c(Br)cc1F 2567855 WQYCLZJOUMEOCB-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA in-vitro C[C@H](N)c1ccc(NC(=O)c2cccc3c2CCOC3)cc1 911844934 HEDZPKXVCZQTPM-LBPRGKRZSA-N 296.370 3.031 0 50 CGAA O=C1CCN(C(=O)/C=C/c2ccccc2)c2ccccc21 51864 FYHXOGJVXUREFP-ZHACJKMWSA-N 277.323 3.319 0 50 CGAA c1ccc2c(c1)OC[C@H](CSc1nc3ccccc3[nH]1)O2 53135 XWWLRYXNWAYJQB-LLVKDONJSA-N 298.367 3.495 0 50 CGAA C[C@H]1CN(C2CC2)CCN1C(=O)c1cccc2ccccc12 2100556919 VVTCPYQYHRTXMW-AWEZNQCLSA-N 294.398 3.149 0 50 CGAA c1cc(Oc2ccc(NC[C@@H]3C[C@H]4CC[C@H]3O4)cc2)ncn1 2325864045 FLCCMFZHYLZIGW-APHBMKBZSA-N 297.358 3.248 0 50 CGAA Cc1cccc([C@H](C)C(=O)N[C@@H]2CC[C@H]3[C@H]2C3(F)F)c1 2325875097 FXTHKYQFOIGOOS-SCUASFONSA-N 279.330 3.258 0 50 CGAA COc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1 29280 SKNPFKVAMVKWGN-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)cc1 37983 LELHZGOHVCQBJP-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA biogenic CCN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1 174815 SRRYPBJDOVCLPY-UHFFFAOYSA-N 293.322 3.460 0 50 CGAA CCOc1ccc(CNC(=O)Nc2ccccc2)cc1 217501 JRALGXVGWNCFFV-UHFFFAOYSA-N 270.332 3.407 0 50 CGAA COc1cc(SC)ccc1C(=O)Nc1cccc(C)n1 285634 PHZLUOIEBZHRQC-UHFFFAOYSA-N 288.372 3.373 0 50 CGAA O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1 614126 QDWMHDLOJMTWKL-UHFFFAOYSA-N 280.371 3.468 0 50 CGAA CC(C)CCC[C@@H](C)NC(=O)COc1ccccc1 2774000 OPTPROZGIGPICM-CQSZACIVSA-N 263.381 3.396 0 50 CGAA Cc1ccc(N[C@]2(C)CC(=O)N(c3ccccc3)O2)cc1 3040686 YWLYUAXPTMVWAP-KRWDZBQOSA-N 282.343 3.492 0 50 CGAA Fc1ccc(C2=NC3(CCCCC3)NC2=S)cc1 4890611 ZSDYNRHIJUGVJK-UHFFFAOYSA-N 262.353 3.206 0 50 CGAA COC(=O)[C@]12CCC[C@@H]1CN(C[C@H](C)c1ccccc1)C2 225345385 ARRYKCXAWJBUCF-LESCRADOSA-N 287.403 3.065 0 50 CGAA CSCc1noc(CN[C@H](C)CCc2ccccc2)n1 65384702 YHWKQWUFUGPVDD-GFCCVEGCSA-N 291.420 3.044 0 50 CGAA CC[C@H](C)c1ccccc1OCCCCN1CCNCC1 20272583 PGLGPHADCKPJSS-INIZCTEOSA-N 290.451 3.264 0 50 CGAA Clc1ccc2c(n1)CCN(Cc1ccccc1)C2 20285816 BPAUBEUYIXYWAV-UHFFFAOYSA-N 258.752 3.293 0 50 CGAA Fc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1 2747922 HWZUCTHNXQJMPP-UHFFFAOYSA-N 263.222 3.473 0 50 CGAA COC(=O)c1ccsc1NC(=S)Nc1ccccc1 4052755 HBTUUMPWKYAYRW-UHFFFAOYSA-N 292.385 3.344 0 50 CGAA O=C(Nc1ccc2cc[nH]c2c1)c1csc(NC2CC2)n1 36357579 LIGRCYASGOOLHE-UHFFFAOYSA-N 298.371 3.451 0 50 CGAA CN1CC[C@@H](CNC[C@H]2CC=CCC2)[C@@H]1c1cccnc1 328634609 MTYUATZHHATNMB-SZMVWBNQSA-N 285.435 3.020 0 50 CGAA C[C@H]1CCCN(CCOc2ccc(CN3CCC3)cc2)C1 216030760 VHAODIMRYGFRAC-INIZCTEOSA-N 288.435 3.003 0 50 CGAA CC[C@@H](C(=O)N1CCOCC2(CCC2)C1)c1ccccc1 363973294 CSTHDKHWEOLWPS-MRXNPFEDSA-N 287.403 3.209 0 50 CGAA Cc1ccc(-c2noc([C@@H]3C[C@H]4C=C[C@H]3C4)n2)cn1 333712867 SOMJVAJJESVDHJ-GMXVVIOVSA-N 253.305 3.120 0 50 CGAA O=C(Nc1cccc(F)c1)N1CC[C@@H](Cc2ccncc2)C1 378624428 OXNDROLNSHKYHL-AWEZNQCLSA-N 299.349 3.317 0 50 CGAA c1ccc([C@@H]2CCN(CCn3ccnc3C3CC3)C2)cc1 71762152 YRMPVXBMWDSYQN-QGZVFWFLSA-N 281.403 3.250 0 50 CGAA COc1c(N)ccnc1-c1cccc([C@@H](C)N2CCCC2)c1 215705724 BLTXENIZTAISJS-CYBMUJFWSA-N 297.402 3.496 0 50 CGAA O[C@@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1 197143837 RRVCCPCWJKCTCG-QZTJIDSGSA-N 267.372 3.037 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)NCc1cc(C(C)C)no1 426556074 XDZFWLFTVVVDED-ZDUSSCGKSA-N 291.395 3.438 0 50 CGAA CCCN(C)Cc1cc2c(cc1Br)OCO2 195014569 DCTQJJGJYSRTKR-UHFFFAOYSA-N 286.169 3.020 0 50 CGAA CC(C)[C@@H](Oc1ccccc1)c1nc(-c2cccnn2)no1 91468364 WNACZKKNGPPWQY-CQSZACIVSA-N 296.330 3.303 0 50 CGAA CS[C@H](C(=O)Nc1ccncc1F)c1ccccc1 179285744 MZDDIKQYRAIYHN-ZDUSSCGKSA-N 276.336 3.264 0 50 CGAA CCCOc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96131236 CZIWWDKEJPXEOF-GFCCVEGCSA-N 274.320 3.029 0 50 CGAA CCCCc1ccc(NC(=O)NCc2ncc[nH]2)cc1 91916518 IDSDQTPCKFSBSI-UHFFFAOYSA-N 272.352 3.074 0 50 CGAA c1ccc([C@@H]2CCCN(Cc3ncc[nH]3)CC2)cc1 97505493 HHQBXPNCILIPHR-OAHLLOKOSA-N 255.365 3.179 0 50 CGAA CC(C)c1nc(CN(C)Cc2nc3ccccc3n2C)co1 97601006 LLPATMNVLHLXHD-UHFFFAOYSA-N 298.390 3.317 0 50 CGAA CSCCc1nc([C@@H](C)SC)n(CC(F)(F)F)n1 96138532 QCCDVGQRRKICKO-SSDOTTSWSA-N 299.387 3.170 0 50 CGAA CCn1nc(C)c(CN[C@H]2CCCc3ccc(C)cc32)n1 296164754 WSZZKEMSBHNVHQ-INIZCTEOSA-N 284.407 3.082 0 50 CGAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccccc1)OC[C@]32C 245231549 GAMUGJJTKGMFOH-VDNDLQMASA-N 271.360 3.220 0 50 CGAA Cc1cccc(NC2CCN([C@@H](C)c3cnccn3)CC2)c1 184665563 FXEFIYOMPPAYKV-HNNXBMFYSA-N 296.418 3.423 0 50 CGAA O=C(c1ccc(F)cc1)c1cccnc1Br 263619731 KYVIUZRWOCCSSB-UHFFFAOYSA-N 280.096 3.214 0 50 CGAA CC[C@H](NC(=O)c1cccc2c1CCC2=O)c1cccnc1 534674650 VAOVWLMTTFPPHD-INIZCTEOSA-N 294.354 3.092 0 50 CGAA O=C(O)CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 299802254 YJXZAEFKNZLGTB-QGZVFWFLSA-N 297.354 3.097 0 50 CGAA COCC1(CNC(=O)Nc2cc(F)ccc2C)CCCC1 299763059 OOAVFBJOZRFKCA-UHFFFAOYSA-N 294.370 3.462 0 50 CGAA CC[C@H](c1ncccc1C)n1cnc2cccc(F)c2c1=O 584889706 OHUYBUCPODWBKS-CQSZACIVSA-N 297.333 3.238 0 50 CGAA C/C=C/C(=O)N1CCc2cccc(C(F)(F)F)c2C1 863111540 BTJASDJXWRNLGI-DUXPYHPUSA-N 269.266 3.166 0 50 CGAA C[C@@H](OCC1CC1)C(=O)Nc1cc(Cl)cc2c1OCC2 167969077 GVKOOFBZYTYPEY-SECBINFHSA-N 295.766 3.029 0 50 CGAA C[C@@H](C[S@](C)=O)Nc1ccnc2cc(Cl)ccc12 168073569 LENFRVWOIHVZDD-NIVTXAMTSA-N 282.796 3.067 0 50 CGAA Cc1ccc(-n2nc(C)c([C@@H]3CCC(=O)N3)c2C)c(C)c1 634582975 IDJWOOQZXKXHIA-AWEZNQCLSA-N 283.375 3.057 0 50 CGAA CCN(CCCNC(=O)OCC1CC1)c1ccccc1 170599254 HLQVIDDMFKTKQU-UHFFFAOYSA-N 276.380 3.039 0 50 CGAA COCC1CN(C(=O)c2ccccc2Oc2ccccc2)C1 585131354 SNKLBJVFOLXHCA-UHFFFAOYSA-N 297.354 3.197 0 50 CGAA Cc1nocc1NC(=O)C[C@H](C)Cc1cccc(F)c1 585127060 PDCJSOPIPACPMN-SNVBAGLBSA-N 276.311 3.330 0 50 CGAA CC(C)(C)C[C@H](Nc1nc(C(=O)O)co1)c1cccnc1 1506425942 HMEIBBKQBVOZIR-NSHDSACASA-N 289.335 3.357 0 50 CGAA CCN(C[C@H]1CCCCO1)C(=O)CCCc1cccs1 1529099605 CHGYWYHTSMWNCA-CQSZACIVSA-N 295.448 3.488 0 50 CGAA Cc1cc(=O)oc2ccn(CCC3=CCCCC3)c(=O)c12 1547139707 YGYICDZFWGZJLT-UHFFFAOYSA-N 285.343 3.154 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3cc(C(C)C)on3)C[C@H]2C1 210017611 UGENNDDZWZVMJM-QWHCGFSZSA-N 274.364 3.226 0 50 CGAA Cc1cc2occ(CC(=O)N(C)C)c2cc1Cl 4839695 CSLWWYVWEQYXFR-UHFFFAOYSA-N 251.713 3.025 0 50 CGAA CS(=O)(=O)c1ccc2c(c1)Nc1ccccc1S2 5141410 XMSALNTWEPZQLO-UHFFFAOYSA-N 277.370 3.298 0 50 CGAA in-vitro COc1ccc(CNCc2ccc(F)c(F)c2)cc1 5513739 ZTMMGFMRCFOHMR-UHFFFAOYSA-N 263.287 3.263 0 50 CGAA O=C(CC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F 5898730 DLOXMVAITSLOPP-UHFFFAOYSA-N 274.282 3.293 0 50 CGAA COc1ccc(OCCCCCn2ccnc2)cc1 13284757 HMVKVXNMDISMNQ-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA COc1cc(C)ccc1S(=O)(=O)Nc1ccccc1C 12552647 BWALDWWQQXFWTN-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA COc1cc(OC)c2c(=O)c(O)c(-c3ccccc3)oc2c1 14807561 CPYJUQBXJXCLAY-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA Cc1cc(C)cc(O[C@@H](C)C(=O)NCCc2ccccc2)c1 464479 MRCWBKGXFUNDJK-INIZCTEOSA-N 297.398 3.430 0 50 CGAA CCOc1ccccc1CNC(=O)Nc1ccccc1 2763626 HZWYISZDEYAUCH-UHFFFAOYSA-N 270.332 3.407 0 50 CGAA O=C(CSc1ccccc1)NCc1ccccc1 379157 ILXYTNOIJYJRNH-UHFFFAOYSA-N 257.358 3.095 0 50 CGAA Cc1ccc([C@@H](C)Nc2ncccc2S(C)(=O)=O)s1 168410146 LXEDEJWJBQMRFE-SNVBAGLBSA-N 296.417 3.028 0 50 CGAA Cc1cnnc(-c2cccc(C(=O)N3CCCCC3)c2)c1C 2100539418 HWCVJRMWWMDVPX-UHFFFAOYSA-N 295.386 3.387 0 50 CGAA CC[C@@H](C(=O)Nc1c[nH]ccc1=O)c1cccc(Cl)c1 2325849855 CBDPINMCVGRBCP-GFCCVEGCSA-N 290.750 3.161 0 50 CGAA CCc1ocnc1C(=O)O[C@H](C)c1csc(C2CC2)n1 873591517 UKLHOTSLTVJTCQ-MRVPVSSYSA-N 292.360 3.489 0 50 CGAA C[C@H](CCN1CCC[C@@H](n2cncn2)C1)c1ccccc1 248758704 DCCKAGABDXKKPM-NVXWUHKLSA-N 284.407 3.109 0 50 CGAA Cc1ccc(NC(=S)NCc2cccnc2)c(C)c1 79529 FYYOQHQXPVUCOZ-UHFFFAOYSA-N 271.389 3.185 0 50 CGAA CC1=C[C@H](C)C2(COC(CN3CCCCC3)OC2)[C@@H](C)C1 238663 OZHBBEXUFVAWPO-VYMRPNJYSA-N 293.451 3.454 0 50 CGAA Cc1cccc(C)c1NS(=O)(=O)c1cccs1 241731 NVHAULCCIGSTGV-UHFFFAOYSA-N 267.375 3.166 0 50 CGAA CCOc1ccccc1NC(=O)c1cccc(F)c1 289467 YXIVJWXDUJQCHL-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1cccc(-c2nnc(-c3cccc(C)n3)s2)n1 2518938 BNRXGDLUOZJHSA-UHFFFAOYSA-N 268.345 3.279 0 50 CGAA Cc1nn2cccnc2c1-c1ccc(F)c2cccnc12 2356163278 WGJXZOLSHGSPOP-UHFFFAOYSA-N 278.290 3.392 0 50 CGAA CCCc1ccc(OCCCn2ccnc2)c(OC)c1 4840954 WMRALIPJMOIVRI-UHFFFAOYSA-N 274.364 3.313 0 50 CGAA Cc1cccc(Nc2ccc(N3CCCC3)nn2)c1 6701278 CTDJLZHBVASDST-UHFFFAOYSA-N 254.337 3.129 0 50 CGAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccc2Cl)C1 6729491 JTIHKSBQWBGAQN-GHMZBOCLSA-N 287.812 3.007 0 50 CGAA Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)c(Cl)c1 67833935 FIUXTFPHFRFUEL-UHFFFAOYSA-N 281.764 3.114 0 50 CGAA CCc1ccc2nc(NCCc3c[nH]cn3)cc(C)c2c1 55281394 DVYNMBVJHFQFGF-UHFFFAOYSA-N 280.375 3.483 0 50 CGAA O=C1CC(=O)CC(c2ccc(C(F)(F)F)cc2)C1 100100030 HBUZHLJGLPSVNC-UHFFFAOYSA-N 256.223 3.111 0 50 CGAA Fc1cccc(C[C@@H]2CN(Cc3cccs3)CCO2)c1 65455830 RTOIDCPQZGJJSW-OAHLLOKOSA-N 291.391 3.331 0 50 CGAA Cn1c([C@@H]2CCCN2C2CCCC2)nc2c1CCCC2 328652327 WISIEQQBRRZAIV-INIZCTEOSA-N 273.424 3.378 0 50 CGAA Cc1ccn2cc(CNc3ccc(F)cc3)nc2c1 1430723 SHTNSCXFAAOYEM-UHFFFAOYSA-N 255.296 3.394 0 50 CGAA COc1ccc(CN(C)[C@H](C)c2c(C)n[nH]c2C)c(F)c1 215616255 BBDXTTZHALVWRC-GFCCVEGCSA-N 291.370 3.367 0 50 CGAA CO[C@@H](C)c1ccc(-c2nc(C)c(C)cc2C(N)=O)cc1 215572382 JKGFLEKDAGRGRW-LBPRGKRZSA-N 284.359 3.172 0 50 CGAA Cc1ccccc1-c1ncc(Br)n1C 214481149 NEXUNGIKBHQJEG-UHFFFAOYSA-N 251.127 3.158 0 50 CGAA COc1ccc(F)c(F)c1CN1CCOC2(CCCC2)C1 215142015 NDPINUILIWLLGL-UHFFFAOYSA-N 297.345 3.118 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CC[C@H](c2ccccc2)C1 131446934 FRMSGHRCEPHCHB-LRDDRELGSA-N 297.402 3.146 0 50 CGAA C[C@@H](CC(=O)N1CC2CC1(C)C2)Cc1cccc(F)c1 606444973 ZGUBARDZLRJLQA-RFSCMCKOSA-N 275.367 3.405 0 50 CGAA CCc1nocc1CNc1ccc2c(c1)CCCC(=O)N2 339309999 BRBXABZUSGCTFT-UHFFFAOYSA-N 285.347 3.124 0 50 CGAA COc1ccc(NC(=O)CCc2ccc(F)cc2)cc1 48545856 JVZGLFKZTSTCPE-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CC(=O)c1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)C[C@@H]2C 334160576 HUHOZRKXJFUYTG-QMMMGPOBSA-N 285.343 3.013 0 50 CGAA O=C(NCc1ccc(C(F)(F)F)cc1F)[C@H]1CC12CC2 97654137 MVUJUOKWCHLVGT-SNVBAGLBSA-N 287.256 3.261 0 50 CGAA COCc1ccc(C(=O)NCc2c(F)cccc2Cl)o1 97681936 MPZDECWJNXHUKE-UHFFFAOYSA-N 297.713 3.149 0 50 CGAA CC1CCN(c2ccc(C=O)cc2Br)CC1 230544102 SQVZCTDNCOVPQK-UHFFFAOYSA-N 282.181 3.498 0 50 CGAA CC[C@@H](C(=O)NCCSC1CCCCC1)n1cccn1 91943716 PIBJZFQQDLTYJU-AWEZNQCLSA-N 295.452 3.016 0 50 CGAA c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncccn2)cc1 91462513 WUYNOZUDXCSDFG-HUUCEWRRSA-N 269.348 3.026 0 50 CGAA COc1cccc(OCCCN(C)Cc2cscn2)c1 244764107 PBKZVYNIOPPTCR-UHFFFAOYSA-N 292.404 3.053 0 50 CGAA Cc1cccc2c([C@H](C(=O)O)C(F)(F)F)c[nH]c12 255190777 ZJCXVAQFBOIWEI-SECBINFHSA-N 257.211 3.207 0 50 CGAA Cc1ccc(C)n1CC(=O)Nc1ccc(C(F)(F)F)cn1 253412321 QPRVBWKVZGCZAJ-UHFFFAOYSA-N 297.280 3.157 0 50 CGAA O=C(C[C@H]1CC1(F)F)NC1(c2ccc(Cl)cc2)CC1 534659083 QAJMVNGTSVBLED-JTQLQIEISA-N 285.721 3.491 0 50 CGAA COCCC1(CNCc2cccnc2)CCCCC1 185228199 UQQFBFCSXDZXBH-UHFFFAOYSA-N 262.397 3.158 0 50 CGAA CCN(CC)C[C@](C)(CC)OC(=O)c1ccccc1 670420324 XCJOMNJRWRLROV-INIZCTEOSA-N 263.381 3.354 0 50 CGAA COC(=O)CCCc1nc(-c2ccccc2OC)cs1 239637134 BJAPWWVGJAYGKQ-UHFFFAOYSA-N 291.372 3.314 0 50 CGAA CC(C)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1 952991982 HALWQMOVEJOANY-NSHDSACASA-N 282.334 3.024 0 50 CGAA Cc1cccc(SCC2(O)CCOCC2)c1Cl 1875279248 JEDAQKMFLQGHLF-UHFFFAOYSA-N 272.797 3.282 0 50 CGAA CC[C@@H]1CC[C@@H](C(=O)O)N1Cc1cc(Cl)ccc1F 1875283659 ZCFNQFKVJBCFTH-YPMHNXCESA-N 285.746 3.307 0 50 CGAA COc1ccc(-c2noc([C@H]3CC4(CCCC4)CN3)n2)cc1 1875279458 JDCYRAGGQQWARB-CQSZACIVSA-N 299.374 3.340 0 50 CGAA CC(=O)c1ccc(C(=O)O[C@H](C)c2c(F)cccc2F)[nH]1 1875263747 KKKDCIVGSJBPQG-SECBINFHSA-N 293.269 3.414 0 50 CGAA O=C(O)c1cc2ccccc2n1Cc1cccnc1Cl 1875304490 LWVWXZXBMXMSRU-UHFFFAOYSA-N 286.718 3.436 0 50 CGAA O=C(N[C@@H](c1ccccc1)c1ccc(F)cc1)C12CC1C2 1875361963 JOZHBTMHYLYAOB-HQVVEAJESA-N 281.330 3.441 0 50 CGAA FC[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1 882839582 WAHFLTKJILALBC-ZDUSSCGKSA-N 296.349 3.192 0 50 CGAA C=Cc1cccc(CN2CC[C@](O)(C3CC3)[C@@H](C)C2)c1 1565516437 MJWCOMJHRMEMOO-KBXCAEBGSA-N 271.404 3.313 0 50 CGAA CC(C)(C)OC(=O)c1nc(Cl)ccc1Br 85224427 JKGXLKXQUDHRLL-UHFFFAOYSA-N 292.560 3.453 0 50 CGAA in-vitro COc1ccc(-c2ccc(C(=O)O)c(F)c2)c(OC)c1 38068775 HFJLKBVMJKCGKL-UHFFFAOYSA-N 276.263 3.208 0 50 CGAA in-vitro Fc1ccc(CCN2OC3CCC2CC3)cc1F 640228751 HYDRMMSAWIDLGO-UHFFFAOYSA-N 253.292 3.066 0 50 CGAA Cc1ccsc1-c1cccc2c1C[C@H](C)NC2=O 649441320 ZRRUIBRPQRIEEJ-JTQLQIEISA-N 257.358 3.398 0 50 CGAA Cc1cnc(CCN[C@@H](C)c2cccc(O)c2)s1 194901511 HOBXVSBZQRXKMR-NSHDSACASA-N 262.378 3.050 0 50 CGAA C[C@H](CCc1ccc(-c2ccnn2C)cc1)CC(=O)O 657203051 WMUCYKASRXYZMZ-GFCCVEGCSA-N 272.348 3.131 0 50 CGAA O=C(c1ccc(C2CC2)cc1)N1CCC[C@H]([C@@H]2CCNC2)C1 662524105 VFVHVCRIQITQNT-MSOLQXFVSA-N 298.430 3.026 0 50 CGAA Cn1nc(C(F)(F)F)nc1-c1cc(F)cc2cccnc12 1506413951 AUQVDWFNBOZWJT-UHFFFAOYSA-N 296.227 3.188 0 50 CGAA CN(CC[C@@H]1CCCCO1)c1nccc2ccncc12 1529187195 PMNBCLTZIRHXFO-AWEZNQCLSA-N 271.364 3.025 0 50 CGAA Cc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[N@@]2C)cc1 1857525450 WHAAUFCZCBFHTF-RYRKJORJSA-N 251.329 3.233 0 50 CGAA CCC(CC)C(=O)Nc1nnc(CC(C)C)s1 464981 KTCUJAYPZOFMIW-UHFFFAOYSA-N 255.387 3.111 0 50 CGAA CCCCS(=O)(=O)c1ccc(Br)cc1 5420793 JFOOLODLNJPCDW-UHFFFAOYSA-N 277.183 3.023 0 50 CGAA in-vitro CCOC(=O)c1cc2c(Br)c(OC)ccc2[nH]1 15444519 NBTXRPQZVZUOGD-UHFFFAOYSA-N 298.136 3.116 0 50 CGAA in-vitro C[C@@H]1CC(C)(C)n2c(CCc3ccccc3O)nnc21 1775981725 DHYJOKSXSFXHNF-LLVKDONJSA-N 271.364 3.011 0 50 CGAA O=C(Nc1cccc2ccccc12)N[C@@H]1CN2CCC1CC2 5006400 IKADEPQOPOIEBP-QGZVFWFLSA-N 295.386 3.056 0 50 CGAA O=C(C1CCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 12075998 KPBCBIYCIVMTJD-MRXNPFEDSA-N 290.382 3.419 0 50 CGAA CCc1nnc(-c2cccc(Br)c2)o1 16124186 SWAUFAYIAMQUMJ-UHFFFAOYSA-N 253.099 3.062 0 50 CGAA in-vivo COc1ccc(CN[C@@H](C)Cc2ccc(OC)cc2)cc1 16663287 UMWAIMIXDOXPSI-AWEZNQCLSA-N 285.387 3.425 0 50 CGAA COc1ccccc1CCNCc1cccc(F)c1 19720841 QFWUWAVFDVGSIT-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA CCc1ncnc(N[C@@H](CC)c2ccccn2)c1F 1262707073 HYEWDIOWOSYQND-JTQLQIEISA-N 260.316 3.136 0 50 CGAA CN(CCc1ccccn1)C1C2CC3CC(C2)CC1C3 4981378 GRDGWIWUFGRMBS-UHFFFAOYSA-N 270.420 3.381 0 50 CGAA CC(=O)c1nn(-c2cccc(Cl)c2)c(C)c1C(C)=O 15084670 ORVGAIVMZFELHW-UHFFFAOYSA-N 276.723 3.239 0 50 CGAA CC(=O)c1ccccc1NC(=O)C(C)(C)Br 336589 QBAPTWMWOGNFCO-UHFFFAOYSA-N 284.153 3.001 0 50 CGAA O=C(/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1 44217 RJNZUERQMGKTAF-LPQFERQCSA-N 293.322 3.420 0 50 CGAA COc1cc(C(=O)Nc2cccc(O)c2)c2ccccc2n1 90206 JSKUURRDBXSQRU-UHFFFAOYSA-N 294.310 3.201 0 50 CGAA biogenic Cc1cc(C)cc(NC(=O)[C@@H]2COc3ccccc3O2)c1 130566 ZZKGGJRFZHQPMD-INIZCTEOSA-N 283.327 3.082 0 50 CGAA Cc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1 212090 ZZNAXUUWFQDKEI-UHFFFAOYSA-N 265.316 3.203 0 50 CGAA O=Cc1ccc(OC(=O)c2ccccc2Cl)cc1 242209 XDGLKTRAKKASEH-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA CO[C@@H]1c2ccccc2CCN1Nc1ccccc1 399884 BGYOGBBWHRMJCR-MRXNPFEDSA-N 254.333 3.217 0 50 CGAA CC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 488518 RCMROVGQFYVIEZ-GFCCVEGCSA-N 274.316 3.075 0 50 CGAA Oc1ccccc1C1OCC([C@@H]2CC=CCC2)CO1 863051 ZPWPDQYLZRYSGK-VEAWUBTESA-N 260.333 3.410 0 50 CGAA C[C@@H](CN(C)C)C(C(=O)O)(c1ccccc1)c1ccccc1 1691714 IFVJVQYFBCNRTB-HNNXBMFYSA-N 297.398 3.255 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)C1(Cl)Cl 2534491 DSGCVVDEFLVEGM-UHFFFAOYSA-N 265.095 3.393 0 50 CGAA CC1CCC(NC(=O)c2cncc(Br)c2)CC1 2879092 SNMRBJMPVACSHE-UHFFFAOYSA-N 297.196 3.153 0 50 CGAA Cc1ccc(NC(=O)C(=S)N2CCCCC2)cc1C 4833270 BZLKINHTHTZNNE-UHFFFAOYSA-N 276.405 3.055 0 50 CGAA COc1ccc(OC)c(NC(=O)NC2CCC(C)CC2)c1 6727170 GHHQXFQTHDBOQY-UHFFFAOYSA-N 292.379 3.404 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2cccs2)cc1 6741446 BFSSDOCHUZERRI-SNVBAGLBSA-N 261.346 3.248 0 50 CGAA O=C(NCc1ccccn1)c1ccccc1C(F)(F)F 6923211 GNZOJNFCFCOVMR-UHFFFAOYSA-N 280.249 3.030 0 50 CGAA Cc1cc(C)n([C@@H](C)CC(=O)Nc2ccc(F)cc2)n1 7616304 WRUMGYCOPBNNTG-LBPRGKRZSA-N 275.327 3.229 0 50 CGAA C[C@H](Cc1ccccc1F)NCc1nnc(C2CC2)s1 414329398 QMAMYGPMDMUPDV-SNVBAGLBSA-N 291.395 3.275 0 50 CGAA CCCC(=O)C1C(=O)CC(C[C@H](C)SCC)CC1=O 101470960 CNIMVLCIILGGIX-NLTNOIMHSA-N 284.421 3.052 0 50 CGAA CSc1cccc(I)c1 21986359 YCGZIDJUDNEVQI-UHFFFAOYSA-N 250.104 3.013 0 50 CGAA COC(=O)N1CCC2(CCC(N3CCCCC3)CC2)CC1 67588527 KLLPIFMULKMXBL-UHFFFAOYSA-N 294.439 3.264 0 50 CGAA O=C(c1csnn1)N1C[C@@H]2CCCC[C@@]21c1ccccc1 119109296 NRXDHHXFNXWWJQ-XJKSGUPXSA-N 299.399 3.080 0 50 CGAA c1ccc([C@@H]2C[C@H]2CN2CCC(c3cn[nH]c3)CC2)cc1 352647623 ZHZSURFDCLRWSF-WMZOPIPTSA-N 281.403 3.393 0 50 CGAA CC[C@H]1CCCCN1Cc1ccc(NC(C)=O)cc1 23282092 JXZKDAHRHCEMJH-INIZCTEOSA-N 260.381 3.410 0 50 CGAA Clc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccn1 65506723 RBFRMUCBSDQFAS-UHFFFAOYSA-N 284.750 3.305 0 50 CGAA COC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 39046541 HIJZXPHVHUBZDI-PKNBQFBNSA-N 298.338 3.460 0 50 CGAA c1cc(-c2ccc(NC3CC3)nn2)c2cc[nH]c2c1 67964922 FGTKOHLHARCAKG-UHFFFAOYSA-N 250.305 3.199 0 50 CGAA Cc1cc2n(n1)S[C@H](Nc1cccc(C)c1C)N2 6968339 IHIJRSXIXZAIRH-CYBMUJFWSA-N 260.366 3.126 0 50 CGAA CCc1noc(C)c1CN1CCC[C@@]2(CCCCO2)C1 373185263 ZGTMYTSUFJKDFR-INIZCTEOSA-N 278.396 3.081 0 50 CGAA COc1cccc(OC2CN(Cc3ccsc3)C2)c1 72145177 OCCSLJYMBVLTBQ-UHFFFAOYSA-N 275.373 3.020 0 50 CGAA C[C@@H]1C[C@@H](c2cccc(F)c2)N(CCCC(=O)O)C1 173924439 UMZHPPXTGSDVGG-RISCZKNCSA-N 265.328 3.073 0 50 CGAA O=C(c1ncc(F)cc1F)N1CC[C@H]1c1ccc(F)cc1 222876638 GQFDFJNERAEGDV-ZDUSSCGKSA-N 292.260 3.086 0 50 CGAA CN1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1 96027595 MGMITRKFJJFZDP-UHFFFAOYSA-N 278.705 3.111 0 50 CGAA COc1cc(C)cc(OC)c1-c1nc(C(C)(C)C)n[nH]1 426401826 KCZLKGPIVCXMKO-UHFFFAOYSA-N 275.352 3.095 0 50 CGAA CC(C)Cn1cncc1CN1C(=O)OC[C@@H]1c1ccccc1 95512138 PDPJDQPVDUYXMQ-MRXNPFEDSA-N 299.374 3.233 0 50 CGAA Cc1cc(C)c2c(NC3(C(C)C)CC3)ncnc2n1 95369605 SITNHGYVOHGUSQ-UHFFFAOYSA-N 256.353 3.242 0 50 CGAA NCCC[C@@H](Cc1ccccc1)Oc1ccccc1 96027227 XTDNQPFXZXGRHW-KRWDZBQOSA-N 255.361 3.416 0 50 CGAA CCCCn1nc(C)nc1-c1cccc(CN(C)C)c1 96139799 LHPYFADYPDEHTH-UHFFFAOYSA-N 272.396 3.115 0 50 CGAA CCNc1nnc(SCc2ncc(C)s2)s1 179722123 JBUKJCXTWMGYLX-UHFFFAOYSA-N 272.424 3.027 0 50 CGAA O=C(N[C@H]1C[C@H](c2ccccc2Cl)C1)C1CCOCC1 294736712 ZXIHPSOTVGYIRI-JOCQHMNTSA-N 293.794 3.129 0 50 CGAA O=C1[C@@H]2C[C@@H]3C(=Cc4ccccc4)[C@@H]4C[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@H]14 257356502 INRYWRMINONLTJ-OJMGNDQRSA-N 262.352 3.417 0 50 CGAA CC(C)c1nc2c([nH]1)C[C@H](C(=O)Nc1ccsc1)CC2 299742318 BDMUZGYPAJIJMP-SNVBAGLBSA-N 289.404 3.338 0 50 CGAA CC(C)CC1(NC(=O)N2CC(Oc3ccccc3)C2)CC1 534586400 VWMHXOKFKKNMGQ-UHFFFAOYSA-N 288.391 3.038 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3nc(C4CC4)nn3C)c2)n1 584895269 UZHDFESNKNGTKG-UHFFFAOYSA-N 293.374 3.162 0 50 CGAA CC(C)c1onc(-c2cnc(Cl)s2)c1C(=O)O 675058019 VBHSTSHNKZRSAV-UHFFFAOYSA-N 272.713 3.273 0 50 CGAA CCCN(CCC)[C@H](C(=O)OCC)c1ccccc1 71771056 OJTCMBFRPUVHGY-HNNXBMFYSA-N 263.381 3.413 0 50 CGAA O=C(Nc1cc(Cl)ccn1)OCc1ccccc1 38537129 JRUBDXQQRNCVIK-UHFFFAOYSA-N 262.696 3.484 0 50 CGAA in-vitro CC[C@@H](C)N1CCN(Cc2ccc(Cl)cc2)CC1 19788138 YENWJFPWRVSWLY-CYBMUJFWSA-N 266.816 3.256 0 50 CGAA CCOC(=O)c1coc2cc(Br)ccc12 95803878 ZYGDLJJVXPJIBH-UHFFFAOYSA-N 269.094 3.372 0 50 CGAA in-vitro CC[C@H](NC(=O)/C=C(\C)c1cccc(F)c1)c1ncc[nH]1 221872678 POFMLQAXSDTIHJ-MARXPDLDSA-N 287.338 3.220 0 50 CGAA CCC[C@]1(COC)CCCN1C(=O)Nc1ccncc1C 194805399 LUNJDRBFKBTWMK-MRXNPFEDSA-N 291.395 3.203 0 50 CGAA Cc1ccccc1[C@H]1C[C@H](C)N(c2nc(C(=O)O)co2)C1 565836869 VJBYXGBAHNNDDT-RYUDHWBXSA-N 286.331 3.064 0 50 CGAA Clc1scnc1-c1noc(CCc2cccnc2)n1 571937903 NPQAPLRLQGFNCS-UHFFFAOYSA-N 292.751 3.027 0 50 CGAA Cc1ccccc1CCN1Cc2ccc(O)cc2C1 1875281621 LJLPWGGELVOWGI-UHFFFAOYSA-N 253.345 3.259 0 50 CGAA C[C@H]1c2ccccc2N(NC(=O)Cc2ccccc2)[C@H]1C 13133546 WSUOATOSPAHMLQ-KGLIPLIRSA-N 280.371 3.273 0 50 CGAA CC[C@H](C)NC(=O)C1CCN(Cc2cccc(C)c2)CC1 16606470 IEABTCNVQWOLJQ-HNNXBMFYSA-N 288.435 3.122 0 50 CGAA Cc1sc2ncn([C@@H](C)Cc3cccnc3)c(=O)c2c1C 200485643 SAPXYCVNHJRLMD-JTQLQIEISA-N 299.399 3.274 0 50 CGAA CCCC[S@@](=O)c1ccc(Br)cc1 151319467 AUPVQMPMAGCXGK-ZDUSSCGKSA-N 261.184 3.357 0 50 CGAA O=C(c1c(O)cc(F)cc1F)N1CCC[C@H]1c1ccco1 116453634 YIFPDVNLSAQKQG-NSHDSACASA-N 293.269 3.241 0 50 CGAA O=C(NC1CCCC1)c1c(F)c(F)c(F)c(F)c1F 2748325 LLGKSYFMTYWFFE-UHFFFAOYSA-N 279.208 3.055 0 50 CGAA Cc1ccc(C)c(NC(=O)c2cccc(-n3cncn3)c2)c1 115314134 ICTNWSFAVXQUIB-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA O=C(O)CCN1CCCC[C@@H]1c1cc2ccccc2[nH]1 238159938 LZFPIFHQOGARKJ-OAHLLOKOSA-N 272.348 3.170 0 50 CGAA COC(=O)c1sccc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 225428777 OOIGCLVQXCAUKK-GARJFASQSA-N 293.388 3.300 0 50 CGAA O=C(O)c1ccc(Br)c(Cl)c1Cl 67802816 DLGSXLUJGRIHID-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA in-vitro CCn1cc(-c2cncc3n[nH]c(C(C)C)c23)c(C)n1 2325778000 WHLMGUJXGGCWJO-UHFFFAOYSA-N 269.352 3.273 0 50 CGAA Cc1ccoc1-c1cccc([C@H](O)Cn2ccnc2)c1 2325879613 AVDQQUPWYCDLAX-OAHLLOKOSA-N 268.316 3.185 0 50 CGAA COc1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 38712 ALQVEQHAEAYEIF-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA C[C@@H](c1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O 184539 NMEPQDAGKXIZJG-WMLDXEAASA-N 293.366 3.365 0 50 CGAA CC(=O)Nc1c(-c2ccccc2)nc2c(C)cccn12 323768 DUTPIDBKNWWBMU-UHFFFAOYSA-N 265.316 3.268 0 50 CGAA COc1ccc(C)cc1NC(=O)OCc1ccco1 399677 UZTDKSHTQLCCJA-UHFFFAOYSA-N 261.277 3.345 0 50 CGAA O=C(NCCc1ccncc1)Nc1ccccc1Cl 471421 BJRPWTHRTHRIFX-UHFFFAOYSA-N 275.739 3.099 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 1681448 RXODHAOSXMZWRZ-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA CCCCNc1cc(C)oc(=O)c1C(=O)CCC 3195442 RFFXPSKJXLIUNP-UHFFFAOYSA-N 251.326 3.143 0 50 CGAA CCNC(=O)c1cccc(OCCc2ccccc2)c1 10330222 KLGVBWIOLWQMPX-UHFFFAOYSA-N 269.344 3.058 0 50 CGAA CCCOC1(CNc2ncnc3oncc23)CCCCC1 225504763 JLPKSMZMJBAKDJ-UHFFFAOYSA-N 290.367 3.159 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)o1 9457962 GVAKWXNRLPSLHC-UHFFFAOYSA-N 287.315 3.406 0 50 CGAA CC(=O)Nc1ccc(-c2c(C)noc2C)c2cccnc12 20149129 JULVCTLHFBABJS-UHFFFAOYSA-N 281.315 3.465 0 50 CGAA Cc1ncc(-c2nc3c([nH]2)c(C)nn3C(C)C)s1 20993433 ZISAELGNTRYBDD-UHFFFAOYSA-N 261.354 3.081 0 50 CGAA CCO[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1c1cccc(F)c1 247204560 UOZBHTNSJOSQDC-ZOWXZIJZSA-N 279.355 3.160 0 50 CGAA C[C@@H]1CN(C(=O)C2(C)CC2)CC[C@@H]1c1ccccc1 119641629 YRHIHDXANLXZJK-HIFRSBDPSA-N 257.377 3.439 0 50 CGAA Cc1ccc(-c2nccn2CCc2c[nH]cn2)c(C)c1F 67713544 BTELPNFDBJLTJQ-UHFFFAOYSA-N 284.338 3.272 0 50 CGAA CCc1cc(NCCC(F)(F)F)n2nc(C)c(C)c2n1 72427124 KLBZNQPOELTAIK-UHFFFAOYSA-N 286.301 3.273 0 50 CGAA CS[C@H]1CCCCN(C(=O)CCc2ccsc2)C1 151259860 UXTFPHBUXFIESB-ZDUSSCGKSA-N 283.462 3.425 0 50 CGAA COc1ccccc1/C=C(/C(=O)O)c1ccccc1 169540 SJSYJHLLBBSLIH-SDNWHVSQSA-N 254.285 3.320 0 50 CGAA Oc1cc(Cc2ccccc2)cnc1CN1CCCCC1 186208 LWCZNOISFRHDQU-UHFFFAOYSA-N 282.387 3.364 0 50 CGAA biogenic CCc1nnc(CNc2nccc(C3CCCC3)n2)s1 71762301 GIJNAXBQDJDDSI-UHFFFAOYSA-N 289.408 3.160 0 50 CGAA CC(=O)Nc1cccc(NC(=O)N2CCC[C@H]2C2CC2)c1 363474509 NDJUVQNXIDYWFE-HNNXBMFYSA-N 287.363 3.051 0 50 CGAA CCN(CC)[C@H]1CCN([C@@H]2CCCc3ccccc32)C1=O 367066755 KOPFUCISRRHUBD-SJORKVTESA-N 286.419 3.007 0 50 CGAA CC(C)c1cc(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)cs1 71751992 QMRSODSBRUIPGD-LVEBTZEWSA-N 291.416 3.121 0 50 CGAA COc1cc(CNc2nc(C)cc(C3CCC3)n2)ccc1O 71714744 ZZIKEPDSZAQMBQ-UHFFFAOYSA-N 299.374 3.379 0 50 CGAA CC(C)CC1(C(=O)N2CC[C@]3(CCCOC3)C2)CCC1 375316770 DZMOTBALAODORD-MRXNPFEDSA-N 279.424 3.232 0 50 CGAA Cc1cc(CN2CCC(Oc3ccccc3F)CC2)on1 215747078 IHZIFTLYAHCUTC-UHFFFAOYSA-N 290.338 3.166 0 50 CGAA c1sc(N2CCCCCC2)nc1[C@H]1CCOC1 336026137 XAVRZCRCHKJXNM-NSHDSACASA-N 252.383 3.027 0 50 CGAA C[C@H]1CN(C(=O)C(C)(C)C(F)F)Cc2ccccc2O1 336385363 OFFWYFILNSTMMZ-JTQLQIEISA-N 283.318 3.087 0 50 CGAA CCc1cc(C(=O)N2CCc3cc(C)c(C)cc32)cc(O)n1 606443423 PXUNRXQILQFAJE-UHFFFAOYSA-N 296.370 3.169 0 50 CGAA C[C@H](N[C@@H](CO)c1cccc(Cl)c1)c1cccc(O)c1 241465951 NTGYHBLAZIARSF-ZBEGNZNMSA-N 291.778 3.430 0 50 CGAA Fc1ccc(C2(CN[C@@H]3CCOC3)CCCC2)cc1 88683066 HBLIVZMZYRARPD-OAHLLOKOSA-N 263.356 3.016 0 50 CGAA Cc1cc(C)c(-c2cnc3nnc(C)n3c2)c(C)c1 426421293 ROVWTSGREBRAEJ-UHFFFAOYSA-N 252.321 3.025 0 50 CGAA Cc1cc(-c2c(C(F)(F)F)nn(C)c2C)ccn1 426510104 KUSGTXUZKABYLG-UHFFFAOYSA-N 255.243 3.118 0 50 CGAA CCCn1nccc1-c1ncnc2sc(C)cc12 426509801 BQOONAVFJPERSM-UHFFFAOYSA-N 258.350 3.273 0 50 CGAA Fc1c(Br)ccc(N2CCCC2)c1F 230543694 OHDMLBFURNSBLP-UHFFFAOYSA-N 262.097 3.328 0 50 CGAA O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 245344079 XHDYNCIABNEPHO-ZNIXKSQXSA-N 260.312 3.088 0 50 CGAA CC(C)c1nc(C(=O)NCCCC[C@H]2CCCO2)cs1 244899669 ZNOVXBDBMVFIEZ-LBPRGKRZSA-N 296.436 3.346 0 50 CGAA c1ccc(CCC[C@H]2CN(C3CCC3)CCO2)cc1 19299909 AZEVCRCQPVFSTR-KRWDZBQOSA-N 259.393 3.263 0 50 CGAA c1cncc(-c2ccc(OC[C@H]3C[N@]3C3CCC3)cc2)c1 1875379306 PPWBZQFAIPFIEY-YLJYHZDGSA-N 280.371 3.364 0 50 CGAA c1ccc(-c2nccs2)c(OC[C@@H]2C[N@]2C2CCC2)c1 1875380266 KGVOORGFNLZKOO-SCLBCKFNSA-N 286.400 3.426 0 50 CGAA Oc1nc2ccccc2n1-c1cncc2ccccc12 1875352748 COLNKRKQYYKSBY-UHFFFAOYSA-N 261.284 3.279 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12 1875335581 VQNYZMIKTVJRNS-UHFFFAOYSA-N 297.745 3.464 0 50 CGAA N[C@H](c1ccc(F)cc1)C1(O)CCCCCCC1 958528203 NXJVBTQXUCLXSU-CQSZACIVSA-N 251.345 3.301 0 50 CGAA Cc1nocc1NC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3 888749366 GQYASMKYWLTNNH-MPEURRAXSA-N 275.352 3.025 0 50 CGAA CCN(CCN(C)C)Cc1ccccc1C(F)(F)F 19634868 FSBHPOPCPZWZMH-UHFFFAOYSA-N 274.330 3.089 0 50 CGAA C[C@H](CN(C)c1noc(C(C)(C)C)n1)c1nccs1 302165229 QWFBEUSLECTVCN-SECBINFHSA-N 280.397 3.064 0 50 CGAA OCCN(CCCc1cncc2ccccc12)C1CCC1 408525493 IVGMFKCEMHRBIO-UHFFFAOYSA-N 284.403 3.014 0 50 CGAA Clc1ccc(-c2ncc(CNc3ncccn3)cn2)cc1 170087129 MPUKOXJJXYCGNK-UHFFFAOYSA-N 297.749 3.199 0 50 CGAA Cc1coc(-c2ccc(C)c(NC(=O)Nc3cc[nH]n3)c2)n1 192280421 REWNEUHCTCPBTN-UHFFFAOYSA-N 297.318 3.326 0 50 CGAA C[C@H](N[C@@H](C)[C@H](O)Cc1ccccc1)c1cccc(O)c1 194934712 IMYHOPSJDGRZRY-SUNYJGFJSA-N 285.387 3.035 0 50 CGAA COc1ccc(NC(C)(C)C(=O)N(C)CC2CCC2)cc1 1506416058 SNNUBOKDHMWMEH-UHFFFAOYSA-N 290.407 3.144 0 50 CGAA Brc1cnc2[nH]cc(Br)c2c1 19046102 XXYBAFJGRDWBQE-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA in-vitro OCC1(CN[C@H]2C=CC3(CCCCC3)CC2)CCOCC1 1615056576 KTKYUENGRTWEEM-INIZCTEOSA-N 293.451 3.034 0 50 CGAA C(=C/c1ccccc1)\CNC1CSCCSC1 1529103575 DOSXYZRNKJMBMZ-QPJJXVBHSA-N 265.447 3.138 0 50 CGAA c1cc(-c2nccn2-c2ccc3c(c2)COC3)sn1 1772814768 APKNTJWVBPMREY-UHFFFAOYSA-N 269.329 3.026 0 50 CGAA CCCCc1nnc2sc(-c3ccccc3F)nn12 11277909 FUVWCGBVFWFXPR-UHFFFAOYSA-N 276.340 3.335 0 50 CGAA O=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2O1 11690057 HDMFAZCNBBINDP-AWEZNQCLSA-N 273.719 3.282 0 50 CGAA Cc1ccnc(NC(=O)COc2ccc(C)c(C)c2)c1 12650720 GXUYNHGNFIWNBM-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA O=C(CC1=CCCC1)N1CCC[C@H]1c1cccnc1 1857703689 WMHAOBFZSWZZHZ-HNNXBMFYSA-N 256.349 3.246 0 50 CGAA COc1ccc(Br)c(C(F)(F)F)c1 15442475 NSGGOSHNRGWKCM-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA in-vitro O=C(NCCc1ccc(F)cc1)Nc1ccccc1 319209 VONQVEZCAHHYQR-UHFFFAOYSA-N 258.296 3.190 0 50 CGAA O[C@H](CCN1CCC2(CCCC2)C1)c1ccccc1 311481148 UAAQFGKOXNOFGF-MRXNPFEDSA-N 259.393 3.376 0 50 CGAA O=C(Nc1cccc(C(F)F)c1)[C@H]1CCCCCN1 376330448 DEFQLZPQIZZRFI-GFCCVEGCSA-N 268.307 3.095 0 50 CGAA OCc1c(F)ccc(C(F)(F)F)c1Br 575689976 PQUDLEDEMZMCMP-UHFFFAOYSA-N 273.023 3.099 0 50 CGAA O=C(NCc1ccccc1)N1CCC(CC2CC2)CC1 2325842568 AVTMXTUJJNBUIR-UHFFFAOYSA-N 272.392 3.408 0 50 CGAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1ccccc1 52243 OFWRWKIOGHBYNK-CVEARBPZSA-N 273.376 3.108 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1 147001 YYWHZYMINWWKPQ-UHFFFAOYSA-N 289.718 3.364 0 50 CGAA c1ccc(NCC2OCc3ccccc3CO2)cc1 195141 KUJMIJGEYUBSNU-UHFFFAOYSA-N 255.317 3.172 0 50 CGAA COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C)cc1)C2 427720 QLNMUGZWLRNREI-CYBMUJFWSA-N 297.354 3.331 0 50 CGAA aggregator CCSc1ccccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 609904 WCPWTYATQNLDEC-VXGBXAGGSA-N 279.405 3.048 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)Sc2nccc(C)n2)cc1 619978 VGDJVRWVRIOWMF-GFCCVEGCSA-N 287.388 3.213 0 50 CGAA C[C@H](NC(=O)c1cc(-c2ccco2)on1)c1ccccc1 3908382 DGCUESQZXSVHMM-NSHDSACASA-N 282.299 3.426 0 50 CGAA COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)c(C)c1C 4031332 RFEIBZXVSJHQEB-NJAFHUGGSA-N 289.419 3.268 0 50 CGAA CC1=C(C)C[C@@H](C(=O)NC2CCCCCC2)[C@@H](C(=O)O)C1 4893293 BYQUTFYMDFZJDE-CABCVRRESA-N 293.407 3.273 0 50 CGAA O=C(Nc1noc2ccccc12)c1c(F)cccc1F 6810188 MXXNNNKEKIQYTC-UHFFFAOYSA-N 274.226 3.358 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C)c1 8168149 JXFARJZGSDEAIY-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1 102315374 YZPOFGUAYMVABJ-XQLPTFJDSA-N 299.370 3.073 0 50 CGAA CC(C)Cn1cc(NC(=O)C23CCC(CC2)C3)cn1 344832141 WZZCIJRKIJTMEV-UHFFFAOYSA-N 261.369 3.058 0 50 CGAA COc1ccc(-c2nc(Cn3ccnc3)c(C)o2)c(F)c1 67677642 BHXFGFJYGDMZMY-UHFFFAOYSA-N 287.294 3.043 0 50 CGAA c1ccc(N2CCC[C@@H]2c2nc([C@@H]3CCCO3)no2)cc1 350164360 VNQYJMIBUVPRDQ-KGLIPLIRSA-N 285.347 3.263 0 50 CGAA COC(=O)c1ccc2[nH]c(C(Cl)(Cl)Cl)nc2c1 118722160 VUOONMNYCCWKPV-UHFFFAOYSA-N 293.537 3.176 0 50 CGAA Cc1ccc2nc(CN(C)[C@@H](C)c3ccncn3)[nH]c2c1C 67588701 ZQKMBTWMNOKOOF-ZDUSSCGKSA-N 295.390 3.163 0 50 CGAA CCn1cc(C(=O)N2CCC[C@H]2c2ccccc2)c(C)n1 216109079 OIPHOTVNWMRQDM-INIZCTEOSA-N 283.375 3.189 0 50 CGAA CCn1c(S)nnc1-c1csc(-c2ccccc2)n1 5679325 RQBHRLQPLCNELN-UHFFFAOYSA-N 288.401 3.377 0 50 CGAA aggregator CCOC(=O)c1ccc(Cl)c(Br)c1 39251366 KSEVRYZEZZJQSN-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA CNc1nc(-c2cccc(OC(F)(F)F)c2)ncc1F 32598417 ZTSYCIKBCFOKPY-UHFFFAOYSA-N 287.216 3.223 0 50 CGAA Cc1cc(Cl)ccc1CNc1nnc([C@@H]2CCCO2)o1 132986119 HGRHHBJYWILYGW-LBPRGKRZSA-N 293.754 3.495 0 50 CGAA c1nc(N2CCC[C@@H](OCC3CC3)C2)c2ccsc2n1 489903925 CMOZCZOWLBWXFU-GFCCVEGCSA-N 289.404 3.087 0 50 CGAA C[C@@H](Cc1ccoc1)NCc1ccnc(N2CCCCC2)c1 449223308 XQEYURHKUIQIKY-HNNXBMFYSA-N 299.418 3.386 0 50 CGAA Cc1ccc2nc(-c3ccc(C(N)=S)cc3)[nH]c2c1 72284309 BVRRFQXJMNIATM-UHFFFAOYSA-N 267.357 3.173 0 50 CGAA Cc1cc(C)c(C(=O)O)cc1NC(=O)C[C@H]1C=CCC1 262475930 HJYKFXWKKSTVON-LBPRGKRZSA-N 273.332 3.296 0 50 CGAA COCCOc1ccc(C(=O)Nc2cccc(F)c2)cc1 72115899 JQBNIDYHNCYMHL-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA CC(C)[C@H]1N(C(=O)c2cccc3ncn(C)c23)CC12CCC2 336493285 WIIGBSFSNNHOGF-MRXNPFEDSA-N 297.402 3.224 0 50 CGAA c1ncc(CNc2nnc(-c3ccc4c(c3)CCC4)o2)s1 241634577 PNNXMUBXRMGLCM-UHFFFAOYSA-N 298.371 3.294 0 50 CGAA O=C(O)c1ncc(-c2ccc(Br)cc2)s1 199792719 XZXFXAHUFUAMPI-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA COc1ccccc1CNC(=O)c1cccc2c1ccn2C 40285001 DSVSQZSGPVSUQQ-UHFFFAOYSA-N 294.354 3.117 0 50 CGAA COc1ccc(Cn2cc(-c3ncnc(C)c3C)cn2)cc1 426668257 GMBWFZOLJKWWPY-UHFFFAOYSA-N 294.358 3.014 0 50 CGAA Cc1noc(C)c1CN1C[C@@](C)(c2ccccc2)CCC1=O 91656324 DZQPPROFNXSDPQ-SFHVURJKSA-N 298.386 3.372 0 50 CGAA CCCSCC(=O)Nc1cc(C(F)(F)F)ccn1 180613293 DYOLTXTUOSFORJ-UHFFFAOYSA-N 278.299 3.182 0 50 CGAA CSCc1noc(-c2cc(-c3ccccc3)on2)n1 95371418 CFKMMKAFKTWQOC-UHFFFAOYSA-N 273.317 3.255 0 50 CGAA CSCc1noc(-c2ccc3nc(C)c(C)nc3c2)n1 95364306 SYCHPKNMZQZSDJ-UHFFFAOYSA-N 286.360 3.160 0 50 CGAA CCCC[C@H](NC(=O)c1cc[nH]c1C)c1cccnc1 534633472 IIFJFGHSNOWWPL-HNNXBMFYSA-N 271.364 3.379 0 50 CGAA C[C@H](NC(=O)c1scc2c1OCCO2)C1=CCCCC1 670450509 UCKFDPLUVJONPU-JTQLQIEISA-N 293.388 3.138 0 50 CGAA CCc1nc(-c2cc3ccccc3o2)n(CC(C)(C)O)n1 670452216 PTYVUXMEHXRFDX-UHFFFAOYSA-N 285.347 3.025 0 50 CGAA C[C@@H]1C[C@]2(C(=O)N3CCO[C@@H](c4ccccc4)CC3)C[C@H]12 1875396478 IZURPOIDAAGWDE-IIVZCXTMSA-N 285.387 3.023 0 50 CGAA CCOC(=O)c1cnn2c([C@@]34CCCC[C@H]3C4)cccc12 1875304620 PUMUCHDKGCOKFA-YVEFUNNKSA-N 284.359 3.343 0 50 CGAA CN(Cc1ccsc1)[C@@H]1CCN(c2ccccc2)C1 952978444 ZPPDNGYKCJXRKL-MRXNPFEDSA-N 272.417 3.459 0 50 CGAA COc1ccc(CN[C@H]2CCc3ccccc3C2)cc1 16663254 MCLSGORXAGAISC-KRWDZBQOSA-N 267.372 3.342 0 50 CGAA CCCN(CCCc1cccnc1)[C@H]1CCCC[C@@H]1O 1565527023 FOQKBZKGQIZUMT-IRXDYDNUSA-N 276.424 3.030 0 50 CGAA CCC(O)(CC)CNc1ncc(Br)cc1C 86708178 AIRHCRABBVBEJI-UHFFFAOYSA-N 287.201 3.116 0 50 CGAA CC/C(=C\C(=O)N1CC[C@@H](N)C[C@@H]1C)c1ccc(C)cc1 585086682 TZEUOOXRENWJPS-QUKCGBTMSA-N 286.419 3.127 0 50 CGAA Cc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1 176726 LEXVKGPAPSCICD-PTNGSMBKSA-N 263.296 3.340 0 50 CGAA C[C@@H](NC(=O)c1cnc(-c2ccsc2)s1)C1CC1 112230627 ZVLOSIJKFQGKLN-MRVPVSSYSA-N 278.402 3.400 0 50 CGAA CCOc1cc(C=O)cc(OCC)c1Br 115284174 JLAUQFYXUIJUQP-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA Cc1n[nH]cc1CN[C@H](C)c1csc(C(C)(C)C)n1 1875285736 XOBXKBMLYSXLPQ-SNVBAGLBSA-N 278.425 3.323 0 50 CGAA COc1ccc(CCCNC(=O)c2ccccc2C)cc1 13631837 VIRHWQFCERUWAK-UHFFFAOYSA-N 283.371 3.366 0 50 CGAA Cn1c(=O)c(/C=C/c2cccs2)nc2ccccc21 4318404 BWULAKOQBOVIMY-CMDGGOBGSA-N 268.341 3.165 0 50 CGAA O=C1CCc2cc(-c3cccc4nc(O)[nH]c34)ccc21 1857712174 SFBHCYZVNAZMEP-UHFFFAOYSA-N 264.284 3.064 0 50 CGAA O=C(N[C@H]1CC12CCCCC2)c1cc(-c2ccccn2)no1 329133447 YZPDYHPXTZUKSS-HNNXBMFYSA-N 297.358 3.189 0 50 CGAA O=C(c1cc[nH]c1C1CC1)N1CC[C@H](Oc2ccccc2)C1 367361738 GHJJMWGFVCIUDB-HNNXBMFYSA-N 296.370 3.186 0 50 CGAA Cc1csc(C2(N[C@@H](C)c3snnc3C)CCC2)n1 1119732014 ITQWQYTZCQDYMZ-VIFPVBQESA-N 294.449 3.341 0 50 CGAA COc1ccc(Cl)cc1CN(C)C[C@H]1CCCOC1 107692804 KKHWCZMBTMDYJG-GFCCVEGCSA-N 283.799 3.207 0 50 CGAA Cc1ccc(NCc2nc3ccccc3n2C)cc1 301578 UIDZOGWOSWZXKD-UHFFFAOYSA-N 251.333 3.494 0 50 CGAA CCCOC(=O)c1ccc(NC(=O)C2CCCC2)cc1 2085842 CTFFKAIPMUVQOZ-UHFFFAOYSA-N 275.348 3.382 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 13613998 WLVQHPOJKKUNNH-UHFFFAOYSA-N 268.316 3.287 0 50 CGAA CN(Cc1ccc(C(F)(F)F)cc1)Cc1cnccn1 80965848 YQRAHBONPCETSA-UHFFFAOYSA-N 281.281 3.127 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 50432 KTBIDLQLNGMRDL-UHFFFAOYSA-N 290.750 3.315 0 50 CGAA O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21 2325822638 FVUNDUGOVMPUNG-UHFFFAOYSA-N 299.757 3.108 0 50 CGAA Cc1ccc(-c2cccc([C@@H](O)Cn3ccnc3)c2)o1 2325880007 PWRFHHKNSBXIIX-HNNXBMFYSA-N 268.316 3.185 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccccc2C)c1 482798 PVNTUGOUCNXQPW-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Fc1ccccc1OCCCCN1CCCCC1 2497094 OOYPUTQLOABWAG-UHFFFAOYSA-N 251.345 3.471 0 50 CGAA Cc1cc(C(=O)Nc2cn(C(C)C)nn2)ccc1Cl 2356148472 ZHJMFYYQZQAPOL-UHFFFAOYSA-N 278.743 3.073 0 50 CGAA O=C(NCc1ccc(F)cc1)Nc1ccccc1F 4539228 XHSRDVMJIFZBPD-UHFFFAOYSA-N 262.259 3.287 0 50 CGAA Cc1cccc(CCCNC(=O)c2ccccc2F)c1 10110635 MEJCSQXELGKLKA-UHFFFAOYSA-N 271.335 3.497 0 50 CGAA COC(=O)N1C=C[C@H]2[C@H](C=C1)[C@H]1O[C@H]2c2ccccc21 104280402 QQVABBKPVCVBGR-AJNGGQMLSA-N 269.300 3.154 0 50 CGAA Cc1cc(N[C@@H](C)CCc2ccco2)n2nc(C)cc2n1 72420035 UQYXKIGXFIWDPI-NSHDSACASA-N 284.363 3.372 0 50 CGAA CCCn1ccnc1CN(C)Cc1cccc2cnccc12 72425736 ZOKJKUVRSDMBOC-UHFFFAOYSA-N 294.402 3.473 0 50 CGAA CC(C)=CCC/C(C)=C/c1nc2c([nH]1)C(=O)NCCC2 67676309 JHUYVNIREVZDKX-ZRDIBKRKSA-N 273.380 3.235 0 50 CGAA Cc1nn(C(=O)NC2CCCCC2)c(C)c1Cl 185770 MURRSNVLOBHGPM-UHFFFAOYSA-N 255.749 3.044 0 50 CGAA c1ccc([C@H]2CCCN(c3ncnc4[nH]cnc34)CC2)cc1 32592902 DMABRQYKVWPUGH-AWEZNQCLSA-N 293.374 3.127 0 50 CGAA Cc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1 30823063 YLOJNWKGDRHICZ-UHFFFAOYSA-N 296.355 3.205 0 50 CGAA CCn1c(NCc2c(C)noc2C)nc2cc(F)ccc21 128907664 KPDIXXNZKSWNGP-UHFFFAOYSA-N 288.326 3.412 0 50 CGAA N[C@@H](CC(=O)N1CCCc2cc(F)ccc21)c1ccccc1 237871643 COWVZJBKTDQBRT-INIZCTEOSA-N 298.361 3.195 0 50 CGAA Fc1ccc(Br)cc1O[C@H]1CCCCO1 225969181 IPIWGVAEIZYWTF-NSHDSACASA-N 275.117 3.494 0 50 CGAA C[C@@H](O)c1cccc(-c2cccc(-c3ccnn3C)c2)n1 426484909 VAJYQEMMJSBMNK-GFCCVEGCSA-N 279.343 3.202 0 50 CGAA CCCCOC(=O)N1CCC[C@@H](c2nccn2CC)C1 91350531 FSOOVEQFYZWRDG-CYBMUJFWSA-N 279.384 3.019 0 50 CGAA COCCOc1ccc(-c2nc(C)ccc2OC)cc1 96153218 OSHGJHCJIGEXAF-UHFFFAOYSA-N 273.332 3.091 0 50 CGAA CCc1n[nH]cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 97759241 BYMQEKHGKOIWNR-BDJLRTHQSA-N 275.396 3.013 0 50 CGAA NC(=O)c1ccnc(-c2cc(F)cc(C(F)(F)F)c2)c1 96136118 XFJRXTBBHONUSC-UHFFFAOYSA-N 284.212 3.005 0 50 CGAA CCc1nc(N2CCC[C@@](C)(c3ccccc3)C2)no1 95392847 MRXXKCSWWYYNAP-MRXNPFEDSA-N 271.364 3.190 0 50 CGAA Cc1ccc([C@@H](C)N(C)C(=O)c2cc3n(n2)CCC3)c(C)c1 294505605 VPKWTDPXCUJTFJ-CQSZACIVSA-N 297.402 3.279 0 50 CGAA C[C@@]1(c2nnc([C@H]3CCOC3)o2)CCCc2ccccc21 299745030 QURILUXKCGHWEX-SUMWQHHRSA-N 284.359 3.216 0 50 CGAA CCc1ccc(-c2noc(CC3(O)CCCC3)n2)cc1 184366303 JXBQDTTURNZCJU-UHFFFAOYSA-N 272.348 3.147 0 50 CGAA Brc1ccc2c(c1)CN(CC1CCC1)CCO2 252572425 ZGYXLGCJFJSVCH-UHFFFAOYSA-N 296.208 3.444 0 50 CGAA Fc1ccc(OC(F)F)c(Br)c1F 263624275 OXLATYXOXMAMPP-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA Cc1ccc2oc(N(C)Cc3noc(C4CC4)n3)nc2c1 563518490 VFPFLVADYLMQNJ-UHFFFAOYSA-N 284.319 3.033 0 50 CGAA Clc1ccc([C@@H]2CCCN(Cc3cc[nH]n3)C2)cc1 670442000 DARWSQOABPZLJW-CYBMUJFWSA-N 275.783 3.443 0 50 CGAA c1cn(CCCN=c2ccc([C@@H]3[C@H]4CCCC[C@H]43)c[nH]2)cn1 1875304497 MBKHAQQLFKFAGF-VQFNDLOPSA-N 296.418 3.106 0 50 CGAA CC(C)c1ccc(-c2nc(Cn3ccnc3)no2)cc1 1875309736 LGNBXAOLUHGEDP-UHFFFAOYSA-N 268.320 3.105 0 50 CGAA Cc1ccoc1C(=O)N(C)c1ccc2[nH]ccc2c1 1875329621 ANOIQFDHFUSWEL-UHFFFAOYSA-N 254.289 3.346 0 50 CGAA C[C@@H](NCc1ccc(N2CCCC2)cn1)[C@]1(C)CC1(F)F 1875404390 HQOJBGQGVAZTTN-DOMZBBRYSA-N 295.377 3.205 0 50 CGAA CCCN1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@H]2C 245298152 XNCQQQKPZUIPGC-ZBINZKHDSA-N 276.405 3.073 0 50 CGAA COc1ccc(-c2noc(-c3cccc(C)n3)n2)cc1 109531697 CPPZKVVZGFURAK-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA CCc1onc(C)c1/C=C/c1nc(O)cc(C(F)(F)F)n1 899386339 ZIAOXQGGGBXNAE-SNAWJCMRSA-N 299.252 3.230 0 50 CGAA CCS(=O)(=O)c1ccccc1N[C@H]1CC[C@@H](SC)C1 170604485 PZYGZCFGKDCLCI-NWDGAFQWSA-N 299.461 3.176 0 50 CGAA O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1 35556 KALYNDCGLCYRDR-UHFFFAOYSA-N 252.726 3.298 0 50 CGAA CCc1csc(CNc2nc(C)ncc2Cl)n1 1704307596 BPBMOXLEPKSQQJ-UHFFFAOYSA-N 268.773 3.069 0 50 CGAA Cc1cccn2ncc(C(=O)N[C@H](C)Cc3cccs3)c12 1772707143 KTRPRCHCKFMSDA-GFCCVEGCSA-N 299.399 3.065 0 50 CGAA COc1ccccc1Oc1ccc(NC(C)=O)cc1 12379684 ZJOSHHKTJUOVMZ-UHFFFAOYSA-N 257.289 3.446 0 50 CGAA O=S(=O)(Cc1cccc(Cl)c1)Nc1cccc(F)c1 16579605 RQBGCBPHRPJREX-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1 2553892 YRLQFRXDWBFGMK-UHFFFAOYSA-N 276.380 3.383 0 50 CGAA in-vitro Cc1cc(C(=O)N[C@@H]2CCC[C@H](C(=O)O)CC2)c(C)s1 1875287353 GSANQAWHWPGJML-NWDGAFQWSA-N 295.404 3.128 0 50 CGAA Cc1ccc(OC[C@@H](O)CN[C@H](C)C(C)(C)C)c(C)c1 32581846 OCBSYVLVUYVYTD-CABCVRRESA-N 279.424 3.067 0 50 CGAA CC1(C)C[C@@H](N[C@H]2CCOC3(CCC3)C2)C(C)(C)O1 334423943 SLHLVEPRQWVJBK-QWHCGFSZSA-N 267.413 3.024 0 50 CGAA Fc1cc(F)cc(CCCN=c2cc[nH]c3ccncc23)c1 2325718206 KKSUVPRGERPVPL-UHFFFAOYSA-N 299.324 3.375 0 50 CGAA O=C1CC(CC2CC2)=NN1C1(c2ccccc2)CC1 2325789112 QAXZMBIOTXYXDT-UHFFFAOYSA-N 254.333 3.064 0 50 CGAA C/C=C/c1ccc(OC(=O)c2ccc(CN)cc2)cc1 2325842174 QCUWFWNVAVLUCA-NSCUHMNNSA-N 267.328 3.398 0 50 CGAA Cc1ccc(N(C)C(=O)n2cnc3ccccc32)cc1 79623 FSSIBMPSZDRZTN-UHFFFAOYSA-N 265.316 3.449 0 50 CGAA COc1ccc(CNc2ccc(C(=O)O)cc2)cc1 96862 ZTRSGBHHPFPTEC-UHFFFAOYSA-N 257.289 3.006 0 50 CGAA CCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1C 104412 LMWABAOFFZJVLU-UHFFFAOYSA-N 299.418 3.386 0 50 CGAA O=C(O)CCC(=O)Nc1ccccc1Oc1ccccc1 152879 XYKRWJMPHPDKNW-UHFFFAOYSA-N 285.299 3.282 0 50 CGAA c1ccc2c(c1)CCN2CCN1CCc2ccccc21 254605 GOVGXMFTKMWFCG-UHFFFAOYSA-N 264.372 3.112 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)c1cc2ccccc2o1 262947 DCCNIOKRCSFGQE-UHFFFAOYSA-N 295.294 3.456 0 50 CGAA CC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 290639 NSAFMUGXEWLJDJ-UHFFFAOYSA-N 253.301 3.070 0 50 CGAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCc1ccccc1)CC2=O 310168 RCLXTSWXPPOGFG-MOPGFXCFSA-N 299.414 3.131 0 50 CGAA biogenic Cc1ccnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c1 363706 AUPGZNACTRLFFZ-UHFFFAOYSA-N 297.358 3.237 0 50 CGAA COc1ccccc1CNC(=O)CSc1ccccc1 452157 IVFWWYCRJNLKNB-UHFFFAOYSA-N 287.384 3.104 0 50 CGAA CCOc1cc(-c2conc2N)cc(OCC)c1OCC 613595 JWGKNSFOFGONSD-UHFFFAOYSA-N 292.335 3.120 0 50 CGAA Cc1csc(SCc2ccc(C(=O)O)cc2)n1 3887607 NODWFSIKRNTPCY-UHFFFAOYSA-N 265.359 3.442 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccc(OC)cc2)c(C)c1 8907594 UWIRXEVNTCDIIG-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA O=C(Nc1nccs1)c1ccc(-n2cccc2)cc1 9885191 LSWOZWOPJPBCSE-UHFFFAOYSA-N 269.329 3.186 0 50 CGAA CCOc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101636192 SIUMOAMTBCIDJR-HUBLWGQQSA-N 259.349 3.460 0 50 CGAA COCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C)cc1 25310133 XWDIUQJNBSFHCU-KRWDZBQOSA-N 296.370 3.208 0 50 CGAA Cc1cccc(SC2CCN(Cc3ncc[nH]3)CC2)c1 65455161 DDMOXFXKEULEKZ-UHFFFAOYSA-N 287.432 3.475 0 50 CGAA COCCCCC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 122269896 WMVJCCCSSFVQGM-QWRGUYRKSA-N 281.318 3.040 0 50 CGAA CC(C)NC[C@H](O)CSc1ccc2ccccc2c1 35676511 AJSAFKNPDPGBGZ-HNNXBMFYSA-N 275.417 3.291 0 50 CGAA COc1cc2c(cc1OC)/C(=C\c1ccccc1)C(=O)OC2 32106788 WDQGZEVWJBJNIE-OVCLIPMQSA-N 296.322 3.301 0 50 CGAA biogenic Cc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1 2800318 YYOVRDBWHPQDEO-UHFFFAOYSA-N 260.366 3.144 0 50 CGAA CC(C)(O)[C@@H]1CCCN1C(=O)c1cccc(-c2ccoc2)c1 123847315 PGDDUBHTIMYKHD-INIZCTEOSA-N 299.370 3.322 0 50 CGAA C[C@H](Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 340717149 RHNLABLGDMRVDJ-GFCCVEGCSA-N 297.333 3.450 0 50 CGAA O=C(NCCC1=CCCCC1)c1nn[nH]c1-c1ccccc1 188812425 LXHDJLUYZMQWOF-UHFFFAOYSA-N 296.374 3.092 0 50 CGAA CC[C@H](c1cccnc1)N(C)C(=O)c1ccnc(C(C)C)n1 71749188 TUIDJFSXWNTZDK-OAHLLOKOSA-N 298.390 3.218 0 50 CGAA CC(C)(C(=O)Nc1ccncc1F)c1cccc(F)c1 132158732 MJGSGUXTIYDFPE-UHFFFAOYSA-N 276.286 3.276 0 50 CGAA NC(=O)C[C@@H]1CCCN(Cc2ccccc2C2CC2)CC1 606445047 NHYPLVKYPIZVPR-CQSZACIVSA-N 286.419 3.042 0 50 CGAA c1ccc(-c2nc3nccc(-c4ccco4)n3n2)cc1 71385084 SXGOERPTBDJPCA-UHFFFAOYSA-N 262.272 3.051 0 50 CGAA Nc1cncc(-c2cccc(C(=O)NC3CCCC3)c2)c1 426420016 GMLYBZJCPZGKSU-UHFFFAOYSA-N 281.359 3.003 0 50 CGAA Cc1ccc(C(=O)[C@@H](C)NCc2ccccc2)cc1 41608282 KWHZRPBDEAQYDE-CQSZACIVSA-N 253.345 3.356 0 50 CGAA in-vitro C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 143778725 BRTIHPMUDVKVLP-JTQLQIEISA-N 299.761 3.059 0 50 CGAA Cc1onc(-c2ccccc2)c1-c1nc([C@H]2CCOC2)no1 96164967 ZDGJHRIZQZIZOK-LBPRGKRZSA-N 297.314 3.204 0 50 CGAA CC(=O)NCc1cccc(CCCOCc2ccccc2)c1 91391025 LYFKSMUXXGQHEQ-UHFFFAOYSA-N 297.398 3.472 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1cc(=O)[nH]c2ccccc12 91931555 YOVLJSFIGQGALP-ZDUSSCGKSA-N 296.370 3.099 0 50 CGAA C[C@]1(C(=O)O)[C@@H]2CCCCC2=C2CCCC[C@H]2[C@H]1C(=O)O 230135218 YISLHNAYTJSGRG-WVZRYYJFSA-N 292.375 3.469 0 50 CGAA CCn1ccc(CN(C)Cc2cc(Cl)ccc2OC)n1 244724042 MMLDIFWDVUPLLF-UHFFFAOYSA-N 293.798 3.197 0 50 CGAA CCSC[C@H](C)NCc1sc(CC)nc1C 534654440 CFBIPQVKOIIEED-VIFPVBQESA-N 258.456 3.245 0 50 CGAA CSc1cccc(CN(C)Cc2nnc(C)s2)c1 299787315 PVWDLZQCPRHEQW-UHFFFAOYSA-N 279.434 3.200 0 50 CGAA CCC[C@H]1C=CCN1Cc1cccc(Cn2cccn2)c1 822804596 HOTFBIGNFLQBQZ-SFHVURJKSA-N 281.403 3.472 0 50 CGAA CC[C@@H](C)Cc1nc(-c2[nH]nc(N)c2-c2ccccc2)n[nH]1 822620036 PEOFDOKZSYOYLH-SNVBAGLBSA-N 296.378 3.033 0 50 CGAA Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@@H]([C@@H](C)N)C1 269284162 RMOWZNCKGFHQRQ-BZUAXINKSA-N 288.435 3.074 0 50 CGAA CCOC(=O)c1cnn2c([C@@]34CCCC[C@@H]3C4)cccc12 1875304619 PUMUCHDKGCOKFA-SJKOYZFVSA-N 284.359 3.343 0 50 CGAA Cc1cnc(N2Cc3cc(F)c(F)cc3C2)c(F)c1 1875324428 YJYXYPABGXHPFL-UHFFFAOYSA-N 264.250 3.328 0 50 CGAA COc1ccc(OC[C@@H]2C[N@]2C2CCC2)c2nc(C)ccc12 1875380535 RRQWQGZPZNOMFN-VBKZILBWSA-N 298.386 3.167 0 50 CGAA CN1CC[C@](C)(CNCc2ccc(-c3ccco3)cc2)C1 952976848 MPUURAQZGVBAAA-GOSISDBHSA-N 284.403 3.378 0 50 CGAA CC1(C)CCc2ccccc2[C@@H](NC(=O)Cc2ccon2)C1 669425613 RFYNOWGIEQEPKV-INIZCTEOSA-N 298.386 3.437 0 50 CGAA Cc1nc2cc(-c3ccc(C(=O)O)cn3)ccc2s1 1875245567 GBPDIIVQMWPESL-UHFFFAOYSA-N 270.313 3.365 0 50 CGAA Cc1nc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c(C)s1 1875247207 FQNIJRDDIAMDFR-ZDUSSCGKSA-N 272.373 3.030 0 50 CGAA Cc1sc2ccccc2c1C(=O)NC1CCOCC1 1857712998 QSNNDVBKLLLQBI-UHFFFAOYSA-N 275.373 3.119 0 50 CGAA CN(C)[C@H]1CCC[C@@H]1Nc1nnc(-c2ccccc2)s1 1616092281 CXXBVTYWXIRZJV-STQMWFEESA-N 288.420 3.100 0 50 CGAA CC(C)c1ccccc1OCCN1C[C@@H](C)O[C@H](C)C1 20167373 JFGRJDPIJWAEGO-HUUCEWRRSA-N 277.408 3.298 0 50 CGAA CC(C)C[C@@H](O)c1ccc2c(c1)CN(CC1CC1)CCO2 11999426 RHBHIIKAXYNEJR-QGZVFWFLSA-N 289.419 3.371 0 50 CGAA CCCCC(=O)Nc1cc(N(C)C)nc2ccccc12 13116849 WMOYXQAXSRDESI-UHFFFAOYSA-N 271.364 3.430 0 50 CGAA Cc1c(/C=C2\SC(=O)N(C)C2=O)c2ccccc2n1C 13880992 YJWYMZRZJBANLE-JYRVWZFOSA-N 286.356 3.153 0 50 CGAA C[C@H]1CN(Cc2ccccc2Br)C[C@H](C)O1 23115096 AZHJUFXCJAYGSL-QWRGUYRKSA-N 284.197 3.058 0 50 CGAA Clc1ccc([C@H]2CN(Cc3ccncc3)CCO2)cc1 118888580 XYCPWYFGWLSANG-MRXNPFEDSA-N 288.778 3.309 0 50 CGAA Fc1ccc(Cl)cc1CN1CCO[C@@H](C2CC2)C1 346524956 MAGNPOSSALDYII-CQSZACIVSA-N 269.747 3.090 0 50 CGAA CC(C)(C)c1csc(CN2CC[C@H](O)CC23CCC3)n1 420992930 LKDYISYCVDGYKB-LBPRGKRZSA-N 294.464 3.320 0 50 CGAA O=C(c1ccc(Cl)o1)N1CCCC[C@@H]1C1CCOCC1 2325810644 VUUANBJEUOHPKB-GFCCVEGCSA-N 297.782 3.354 0 50 CGAA COc1cc(CO)ccc1OCc1ccc(Cl)cc1 139937 UBUPSIHOKQWMON-UHFFFAOYSA-N 278.735 3.420 0 50 CGAA biogenic Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccnc1 309181 ICXXCBYZERCKRT-UHFFFAOYSA-N 290.388 3.314 0 50 CGAA Cc1ccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)cc1Cl 397246 QALPBNLXOGCGGN-PHIMTYICSA-N 282.771 3.290 0 50 CGAA C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)NC1=O 444488 KEUDDAJTQFOMKK-GPXNAGAYSA-N 262.161 3.244 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1 454121 HRAFYYRYVAHBEW-UHFFFAOYSA-N 280.327 3.040 0 50 CGAA COc1ccc(CCC(=O)Nc2cc(Cl)ccn2)cc1 461506 QFDACQLFIWIVCC-UHFFFAOYSA-N 290.750 3.315 0 50 CGAA COc1ccc(CCNC(=O)c2cc(C)cc(C)c2)cc1 496731 JPLNEEKISLIXEQ-UHFFFAOYSA-N 283.371 3.285 0 50 CGAA COc1ccc(O[C@@H](C)c2nc(-c3cccnc3)no2)cc1 514474 LJGYMXCMJBNHSJ-NSHDSACASA-N 297.314 3.280 0 50 CGAA CC(C)c1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1 620042 NKRZJWYLFAQXRX-AWEZNQCLSA-N 288.391 3.005 0 50 CGAA C[C@H](CN(C)C)C(C(=O)O)(c1ccccc1)c1ccccc1 2043883 IFVJVQYFBCNRTB-OAHLLOKOSA-N 297.398 3.255 0 50 CGAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(C(F)(F)F)o1 2356152191 DIUXKEJXTSRUDU-URLYPYJESA-N 289.297 3.176 0 50 CGAA O=C(NCC1CCCCC1)c1ccc(Br)o1 4839601 ZJNOWCTWGCMFSJ-UHFFFAOYSA-N 286.169 3.352 0 50 CGAA Cc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1 6703109 HPMYKZMALWUNRM-UHFFFAOYSA-N 280.283 3.441 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c1 101868394 MNLVBEJASBVXIB-FHKFTOANSA-N 281.355 3.005 0 50 CGAA CCc1nc(CNC(=O)c2coc3ccccc23)cs1 113180835 XXIWKAZSRQUIJU-UHFFFAOYSA-N 286.356 3.382 0 50 CGAA CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1c(F)cccc1Cl)C2 102787707 OJTGUOTYKIOUHV-HBYGRHMLSA-N 283.774 3.336 0 50 CGAA O=C(C1[C@@H]2CCC[C@@H]12)N1CC[C@@H](Cc2ccc(F)cc2)C1 248367450 UBOCINTZRJWGFB-NUEKZKHPSA-N 287.378 3.263 0 50 CGAA CCc1noc([C@H]([C@H](C)CC)N2Cc3ccccc3C2=O)n1 20864225 PCBOYUWRMDXMEC-ABAIWWIYSA-N 299.374 3.375 0 50 CGAA Cc1cccc(OC2CN(Cc3cc(CC(C)C)[nH]n3)C2)c1 1506426298 FRRHSPCZEOTPGH-UHFFFAOYSA-N 299.418 3.180 0 50 CGAA CCCO[C@@H]1CCCN(Cc2ccc(OC)cc2OC)C1 216407808 VCTSCSXIEMZWBB-MRXNPFEDSA-N 293.407 3.095 0 50 CGAA Cn1ccc2cc(C(=O)NCCc3ccccc3)ccc21 40288024 FOCONWLHDFSXLQ-UHFFFAOYSA-N 278.355 3.151 0 50 CGAA COCc1nc(C)cc(N2[C@H]3CCC[C@H]2CC(F)(F)C3)n1 606444742 BVAPLVQMQNRPKV-RYUDHWBXSA-N 297.349 3.088 0 50 CGAA Cc1cc(Br)oc1C(=O)N[C@@H]1CC=CCC1 265459198 RUCVEIHDZYGEDM-SECBINFHSA-N 284.153 3.189 0 50 CGAA CN(Cc1ccncc1)c1nc(Cl)nc2sccc12 234294436 XHMHFNDDPUHSMO-UHFFFAOYSA-N 290.779 3.376 0 50 CGAA O=C(NC1(Cc2ccc(Cl)cc2)CC1)[C@H]1CC12CC2 426620297 VPXNWRRDPXGZBS-CYBMUJFWSA-N 275.779 3.331 0 50 CGAA CN(C)c1ncc(C(F)(F)F)cc1-c1ccc(CO)cc1 91695923 MWSXAJPDKZWNRI-UHFFFAOYSA-N 296.292 3.326 0 50 CGAA Cc1ccc([C@@H](C)Nc2nc3c(s2)c(C)nn3C)cn1 95500271 FWYPVVVMKXNTBY-SECBINFHSA-N 287.392 3.215 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)NCC[C@@H]1CCOC1 344312328 XTPDFKRXTYNCAU-ZZFFKQLHSA-N 291.435 3.136 0 50 CGAA Cc1ccccc1[C@H](C)Nc1ccc(N2CCOCC2)cn1 182872488 WWCIBDUAAXEZNF-HNNXBMFYSA-N 297.402 3.400 0 50 CGAA C[C@H](C[C@@H]1NCC[C@@]2(O)CCCC[C@H]12)c1ccccc1 299872768 HIYCDSVCTRYFJH-BGTYHANMSA-N 273.420 3.463 0 50 CGAA CCNCc1cc(-c2cc(Br)ccc2C)n[nH]1 725264664 DAIQZFKQIYITEV-UHFFFAOYSA-N 294.196 3.257 0 50 CGAA CC[C@@H](NC(=O)CN1CCCCCC1)c1ccc(F)cc1 822655560 ZLYOVKVYCIEFNQ-MRXNPFEDSA-N 292.398 3.269 0 50 CGAA Cc1c(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)[nH]c2ccc(F)cc12 828870022 JZUZGCLSPIEBTD-WDNDVIMCSA-N 288.366 3.103 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N(C)C[C@H]3CCOC3)cc2)o1 584902616 VZAFORUFCKJXCJ-CQSZACIVSA-N 299.370 3.364 0 50 CGAA CC(C)n1cncc1/C=C/c1ncc(Br)cn1 1875280375 ZSAMZVDACMTAIG-ONEGZZNKSA-N 293.168 3.187 0 50 CGAA Cc1cc(C)n(-c2ccc(OC[C@@H]3C[N@]3C3CCC3)cc2)n1 1875378507 FDDAMJPNSIOKRN-FXAWDEMLSA-N 297.402 3.105 0 50 CGAA COc1cccc(C)c1C(=O)N[C@@H](C)c1ccc(O)cc1 952982312 OCJSJBZRAQTSQO-LBPRGKRZSA-N 285.343 3.200 0 50 CGAA CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O 198472684 GIWZEELPLKPYBA-UHFFFAOYSA-N 279.343 3.180 0 50 CGAA CC[C@@H](C)[C@@H](NC(=O)Nc1conc1C)C(F)(F)F 888047251 RQVMUMCTEMJAAS-HZGVNTEJSA-N 279.262 3.082 0 50 CGAA C=CC(=O)Nc1cc(OC)c(Cl)cc1C1CC1 1335324057 NIHGLSGIHLRXOD-UHFFFAOYSA-N 251.713 3.351 0 50 CGAA C=CC(=O)N[C@@H](C)c1cnn(-c2ccc(Cl)cc2)c1C 1776000325 UBJCEABKSOKCSB-JTQLQIEISA-N 289.766 3.197 0 50 CGAA C[C@@H](N[C@H]1CCN(c2ncccc2F)C1)C1CCCCC1 168140192 CVGHJFOVFWSTAB-HIFRSBDPSA-N 291.414 3.358 0 50 CGAA C[C@@H]1CC[C@H](CN2CCC[C@@H]2c2cccc(N(C)C)c2)O1 170608548 MGYBJHYLNKBLJD-ZTFGCOKTSA-N 288.435 3.457 0 50 CGAA O=C(O)[C@@H]1CCN(C(=O)CC2CCCC2)[C@@H]2CCCC[C@@H]12 659196472 VPNRPMXRWVNGHU-RRFJBIMHSA-N 293.407 3.059 0 50 CGAA Nc1ccc(NC(=O)Nc2ccc(F)cc2)cc1F 148735680 OQLMWZIAKRIKAJ-UHFFFAOYSA-N 263.247 3.191 0 50 CGAA Cc1cccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)c1 19789384 WQCQTBZXCZECIR-GOSISDBHSA-N 284.447 3.469 0 50 CGAA CN(C[C@H]1CCCO1)c1ccnc2c(F)cc(F)cc12 159208588 INVDHKVDUHSQEC-LLVKDONJSA-N 278.302 3.128 0 50 CGAA CC(=Cc1ccccc1)CN1CCC[C@H](CCC(N)=O)C1 1857531818 DFBNOGSLOXRTIC-QGZVFWFLSA-N 286.419 3.067 0 50 CGAA CC(C)n1cncc1-c1nccn1CC[C@H]1CCCOC1 1857709125 GVGCVBBIPYFMFC-CQSZACIVSA-N 288.395 3.144 0 50 CGAA COC(=O)c1c(N)sc2c1CC[C@@H](c1ccccc1)C2 442791 BVXJDKFMMQTUGI-LLVKDONJSA-N 287.384 3.389 0 50 CGAA in-vitro CC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1 1077899 QRWTUBWNGMPQJR-UHFFFAOYSA-N 294.306 3.428 0 50 CGAA biogenic CCc1nc(C(=O)N2CC3(CCCC3)[C@H]2C(C)C)co1 334767814 YTSRACYZYXDFQI-CQSZACIVSA-N 276.380 3.278 0 50 CGAA O=C1CCCc2nn(-c3ccccc3)c(-c3ccncc3)c21 210846 RBAWWJIFEASVEK-UHFFFAOYSA-N 289.338 3.453 0 50 CGAA O=C(NCc1ccccn1)c1cccc2ccccc12 341875 ULDKBKFKMJPTKZ-UHFFFAOYSA-N 262.312 3.165 0 50 CGAA C=Cc1ccc(NC(=O)c2ccc(CN)cc2)cc1 2332239445 XCGOCNUWKBITLU-UHFFFAOYSA-N 252.317 3.041 0 50 CGAA CCO[P@](=O)(c1ccccc1)[C@@H](O)c1ccc(F)cc1 314835 CYFUKEROPIFLLI-FOIQADDNSA-N 294.262 3.457 0 50 CGAA CC[C@@H](C)OC(=O)c1c(N)sc2c1CCCC2 373327 AATLUXISVORLDM-MRVPVSSYSA-N 253.367 3.164 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)N1C[C@H](C)O[C@@H](C)C1 396915 KSZJVZLBGKLGMO-QWRGUYRKSA-N 282.771 3.290 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)NCc2ccccc2)c1C 462921 FOENRTWPSGONRF-HNNXBMFYSA-N 283.371 3.387 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)no1 1056384 BHBKOJOYTFPVAJ-LBPRGKRZSA-N 258.321 3.091 0 50 CGAA O=C1CC(=O)CC(c2ccccc2C(F)(F)F)C1 2518193 YRXUINZCBBZSLH-UHFFFAOYSA-N 256.223 3.111 0 50 CGAA CN(C)CCCNCCCOc1cccc2ccccc12 2822881 WFNABHBKRJYFEK-UHFFFAOYSA-N 286.419 3.150 0 50 CGAA O=C(COc1ccc2c(c1)CCCC2)NCc1ccccc1 4680084 IXASJBAGEIWYMM-UHFFFAOYSA-N 295.382 3.261 0 50 CGAA CCOCCCOC(=O)Nc1cccc(Cl)c1 4774871 VICQVGHJAUWUTL-UHFFFAOYSA-N 257.717 3.315 0 50 CGAA CCOc1cccc(C(=O)N2CCCCCCC2)c1 6725631 DIEQUSQSACACKT-UHFFFAOYSA-N 261.365 3.492 0 50 CGAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1O 8671026 FAEKTUDLKDVPSY-UHFFFAOYSA-N 286.114 3.424 0 50 CGAA CC[C@H](C)NS(=O)(=O)c1cc(C)c(Cl)cc1Cl 9062042 DMVBIIJJINSUID-QMMMGPOBSA-N 296.219 3.379 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101983917 NTEHHZUWAPHNMS-RZLSGREXSA-N 273.376 3.067 0 50 CGAA C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1cccs1 100511045 WSLJJOJWUAEQQY-ZDUSSCGKSA-N 280.356 3.396 0 50 CGAA COC(=O)c1cccc2cc(Br)ccc12 114649703 ZYTSEBOFQXUODK-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA CCN(CC)CCN(CC)C[C@H](C)c1ccccc1 22027659 VZJZKLRJIYJONJ-INIZCTEOSA-N 262.441 3.454 0 50 CGAA C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)O 1405405 ATPBADOREFXKFS-LBPRGKRZSA-N 272.300 3.118 0 50 CGAA CC(C)(C)NC(=O)Cc1c(Cl)cccc1Cl 2789128 SKLKFMDDHUBDRB-UHFFFAOYSA-N 260.164 3.451 0 50 CGAA O=C(O)CCN1CCC[C@@H](CCc2c(F)cccc2F)C1 72156279 GPUCROFJZGKPDN-LBPRGKRZSA-N 297.345 3.084 0 50 CGAA CO[C@@H]1CCC[C@H](N[C@@H]2CCCc3c(O)cccc32)C1 253415922 CMMKYZIQGNSMHB-WOSRLPQWSA-N 275.392 3.317 0 50 CGAA C[C@@H](C(=O)N[C@@H]1CCN(c2ccccc2)C1)c1ccccc1 123486526 OXIPPSJUIJZEID-NVXWUHKLSA-N 294.398 3.185 0 50 CGAA Cc1cc(CN(C)Cc2cc3ccccc3o2)n[nH]1 216129510 PZQKXZKNZMJVSV-UHFFFAOYSA-N 255.321 3.096 0 50 CGAA CSCCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 219915341 HUJLMRHHALYTQH-UHFFFAOYSA-N 280.368 3.019 0 50 CGAA Cc1cc(-c2ccccc2)n(-c2ccc(CC(=O)O)cc2)n1 44125781 XCWOFIURKNMGHE-UHFFFAOYSA-N 292.338 3.475 0 50 CGAA CCCCOc1ccccc1[C@H]1CC(=O)Nc2[nH]nc(C)c21 46016601 IAAIFMHKKOFWAL-CYBMUJFWSA-N 299.374 3.371 0 50 CGAA O=C(NC[C@@H]1CCCOC1)Nc1ccc(F)c(Cl)c1 48694884 NRBNWVCSIBERJE-VIFPVBQESA-N 286.734 3.027 0 50 CGAA CC[C@H](Nc1ccnc2ccccc12)[C@H]1C[C@H](O)C1 223838524 FXCCEKPJTXIRRN-SCRDCRAPSA-N 256.349 3.196 0 50 CGAA CC(C)(O)c1cncc(-c2ccc(-c3cc[nH]n3)cc2)c1 426465371 YPNUTQJDSYJKDP-UHFFFAOYSA-N 279.343 3.366 0 50 CGAA c1ccc(CN2C[C@@H]3C[C@H]2CP3c2ccccc2)cc1 98043347 BAUUJXYBOGWDRZ-WWKKGYIRSA-N 281.339 3.451 0 50 CGAA CO[C@H](C)c1cccc(-c2ccc(NC3CC3)nn2)c1 97759384 CXYRWONDCCBKGP-LLVKDONJSA-N 269.348 3.425 0 50 CGAA CCc1ncc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1 95361801 YAXXYKMAZHAGFF-OAHLLOKOSA-N 299.349 3.155 0 50 CGAA CN(CCCc1cccnc1)[C@@H](c1ccccn1)C1CC1 252485491 GWPATNHGZGWJRT-GOSISDBHSA-N 281.403 3.492 0 50 CGAA CCCC[C@@H](NC(=O)c1ccoc1)c1cccnc1 534645984 RODIARHHGYKQIW-CQSZACIVSA-N 258.321 3.336 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)CN(CCCn1ccnc1)CC3 361986930 QKSZQWAKRUTLLG-UHFFFAOYSA-N 294.402 3.121 0 50 CGAA C[C@@H](CN)Oc1cccc(CN(C)Cc2cccs2)c1 299768952 HDFIDNWXALRBGT-ZDUSSCGKSA-N 290.432 3.106 0 50 CGAA O=C(Nc1cccc(-c2cnc[nH]2)c1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 952967066 GYVHZYBIQWVKNQ-AIDNBVJZSA-N 293.370 3.307 0 50 CGAA CC(C)C1(C)CCN(C(=O)CCc2cccnc2)CC1 547664301 PURSLUYARVGPPZ-UHFFFAOYSA-N 274.408 3.299 0 50 CGAA CC(C)c1cccc2c1CCN(C(=O)c1cscn1)C2 190680579 VORBMVIRSQQEBI-UHFFFAOYSA-N 286.400 3.465 0 50 CGAA O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)O)cc1 241677 NLLZCFFEAPFEJG-IZZDOVSWSA-N 267.284 3.037 0 50 CGAA COc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1 433937 QSKUQOAGOXTYSK-MDZDMXLPSA-N 257.289 3.249 0 50 CGAA Cc1ncc(Cl)c(N[C@H](CC(=O)O)c2ccccc2)n1 1772709557 QNISNXMZSQTKEA-GFCCVEGCSA-N 291.738 3.066 0 50 CGAA CCC(=O)NCc1cccnc1Oc1ccc(F)c(F)c1 12319655 HYYYJXITRUQHDK-UHFFFAOYSA-N 292.285 3.178 0 50 CGAA CCCc1cnc(C)nc1N[C@@H]1CCCc2c1c(C)nn2C 1857711121 IGQQUZUEIHIYKA-CQSZACIVSA-N 299.422 3.269 0 50 CGAA CC(C)(C)c1cc(Br)cc(C=O)c1O 301528 DTEMRMZXDSDCPQ-UHFFFAOYSA-N 257.127 3.265 0 50 CGAA in-vitro CCC1(C)CN(C(=O)NCc2ncc(-c3ccccc3)o2)C1 562915770 UCARBZIROPQWDD-UHFFFAOYSA-N 299.374 3.283 0 50 CGAA CCc1ccccc1-c1nc(-c2cnn(CCF)c2)no1 901998815 HWRWJLIOKGAFED-UHFFFAOYSA-N 286.310 3.132 0 50 CGAA CCOc1ccccc1OCCN1CCCCCC1 4978693 IKZFKGNQDHLGGD-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA Cc1nc(CN2CCCC[C@H]2c2nccs2)co1 659867046 GZSLECFZQQEBHI-LBPRGKRZSA-N 263.366 3.167 0 50 CGAA Cc1ncsc1CN[C@@H](C)c1ccncc1Cl 421828316 CEKQWIDKFODCLO-QMMMGPOBSA-N 267.785 3.351 0 50 CGAA c1ccc([C@H]2CCc3nnc(C4CCOCC4)n3CC2)cc1 2100557452 SSUSBANFXGTKMQ-HNNXBMFYSA-N 297.402 3.292 0 50 CGAA CC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1 50282 QRWAIZJYJNLOPG-MRXNPFEDSA-N 254.285 3.174 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(Br)cc1 73414 ZXYSRVSPDUSHBX-UHFFFAOYSA-N 256.143 3.434 0 50 CGAA O=C(O)CCCC(=O)Nc1cccc(Cl)c1Cl 235543 YUOWKBFPGBCBAU-UHFFFAOYSA-N 276.119 3.187 0 50 CGAA COc1ccc(CN2CCSCC2)c2ccccc12 278986 RPPIZUXXJMTUSV-UHFFFAOYSA-N 273.401 3.397 0 50 CGAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(C)n1 2853975 WJHJDIOMLCTQRQ-UHFFFAOYSA-N 280.784 3.191 0 50 CGAA CCn1ncc(-c2cnn(Cc3ccc(OC)cc3)c2)c1C 2356166729 LNRVOIZLPGDWPI-UHFFFAOYSA-N 296.374 3.132 0 50 CGAA Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3C2)c1 3233402 IULBNVXXQDEHIA-UHFFFAOYSA-N 294.398 3.300 0 50 CGAA C[C@@H]1C[C@@](O)(c2ccccc2)[C@H](C)CN1C(C)(C)C 4020003 WAYZJBMQUCOOHW-CPUCHLNUSA-N 261.409 3.403 0 50 CGAA CCCCOc1ccccc1OCCCN(C)C 4870229 PFZLQNGOBHJHPR-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1 22780265 VOGCNQLBDQVMQQ-DLBZAZTESA-N 294.354 3.387 0 50 CGAA CCOC1CC2(CCN(Cc3sc(C)nc3C)C2)C1 353021774 CPKVFGQDSGSDCN-UHFFFAOYSA-N 280.437 3.151 0 50 CGAA Cc1nc(C)c(-c2nccn2CC[C@@H]2CCCN2C)s1 67446781 AHKAWPJAJPEVFM-ZDUSSCGKSA-N 290.436 3.108 0 50 CGAA CC(C)(C)[Si](C)(C)N1C(=O)c2ccccc2C1=O 170173233 NJJNRHYJHTYODK-UHFFFAOYSA-N 261.397 3.288 0 50 CGAA CCOc1ccccc1-c1nc(-c2ccccn2)no1 466966 KTKPWBQGRWFKQM-UHFFFAOYSA-N 267.288 3.197 0 50 CGAA CC(C)(C)OC(=O)CSc1nccn1-c1ccccc1 1389944 VVHZTMRPUXTTGW-UHFFFAOYSA-N 290.388 3.306 0 50 CGAA CC(C)(C)C(=O)[C@@H](Cc1ccccc1Cl)n1cncn1 4110223 ISOQFKNACONZRF-CYBMUJFWSA-N 291.782 3.331 0 50 CGAA Cc1nc2c(C(=O)NC3CCCCCC3)cccc2[nH]1 74732609 BWJWEFMKILSHIO-UHFFFAOYSA-N 271.364 3.324 0 50 CGAA CCOCCC1(C(=O)Nc2ccc(O)c(C)c2)CCC1 157262601 DCFJUVCTWYTZME-UHFFFAOYSA-N 277.364 3.236 0 50 CGAA CCc1ccc(-c2nccn2-c2cccnc2OC)o1 72133708 ABSKHRSKJNATGK-UHFFFAOYSA-N 269.304 3.098 0 50 CGAA CC(C)Cc1ccc(-c2nccn2[C@@H](C)CO)s1 71775802 OJMNPOOGXRIXJJ-NSHDSACASA-N 264.394 3.363 0 50 CGAA Cc1cccc(OC[C@@H]2CCCN(C(=O)c3cc[nH]c3)C2)c1 77284817 HJMQOWCYMVWDOS-OAHLLOKOSA-N 298.386 3.254 0 50 CGAA COCCOc1c(Cl)ccc(Br)c1F 139925187 CAXNQRXBWNIAMU-UHFFFAOYSA-N 283.524 3.267 0 50 CGAA CSCC(=O)N1CCCC[C@H]1CCc1cccc(O)c1 82115297 YRXJJIAASAMIHT-AWEZNQCLSA-N 293.432 3.069 0 50 CGAA CCCCCNC(=O)c1c(Cl)cncc1Cl 292287579 IXNFCLVRISOACH-UHFFFAOYSA-N 261.152 3.308 0 50 CGAA CC(C)n1cc(Br)c(C(F)(F)F)n1 95217964 YMAUWASQWVXKPE-UHFFFAOYSA-N 257.053 3.245 0 50 CGAA CC(=O)c1cnc(NCCOc2ccc(C)c(C)c2)nc1C 95352464 JHDKRBWUHDEXKB-UHFFFAOYSA-N 299.374 3.095 0 50 CGAA O=C(OCc1ccccc1)c1ccnc(Br)c1 95496003 JJWZIFQUFCUOLE-UHFFFAOYSA-N 292.132 3.201 0 50 CGAA CC[C@H]1CCCC[C@H]1OCC(=O)Nc1cnccc1OC 184888961 PYVDSEOMLVQDRO-GXTWGEPZSA-N 292.379 3.014 0 50 CGAA Cc1cc(C)n(C[C@H](C)NCCCOC2CCCCC2)n1 534666938 GWCPFPMPDDYAER-HNNXBMFYSA-N 293.455 3.217 0 50 CGAA COC(C)(C)C[C@H](C)NCc1ccc2c(c1)nc(C)n2C 824250103 UHMHGJPCQNDNJW-LBPRGKRZSA-N 289.423 3.175 0 50 CGAA C[C@H](ONC(=O)CCCc1ccccc1)c1ccccn1 952964534 SSXIAWVWNMLFMY-AWEZNQCLSA-N 284.359 3.213 0 50 CGAA CC(C)c1ccc(NCC2(N(C)C)CCCCC2)nn1 952872783 CALGGUYZZZTZEZ-UHFFFAOYSA-N 276.428 3.276 0 50 CGAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC1=CCCCC1 16115739 JRYJZXTVOVTDHW-KBPBESRZSA-N 261.365 3.052 0 50 CGAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nccn1C(F)F 247466030 IVMMLTNKQXFDHG-GRYCIOLGSA-N 269.339 3.431 0 50 CGAA CCOC(=O)[C@@]1(C(C)C)CCCN(C(=O)OC(C)(C)C)C1 90463551 KIZNSLKGLUNCCP-INIZCTEOSA-N 299.411 3.223 0 50 CGAA in-vitro CC1CCC(CN[C@@H](Cc2ccccc2)C(=O)O)CC1 170090720 XVXCNWXXDFWXQF-BCLQGDPASA-N 275.392 3.098 0 50 CGAA COc1cccc(CN2CCCC[C@@H]2c2ncc[nH]2)c1F 192946884 ZFQKNDRNZJFWBP-CYBMUJFWSA-N 289.354 3.285 0 50 CGAA Cc1ccc(N[C@@H](C)[C@H]2CCOC2)cc1OCC(F)F 195096301 JUHQISIZYYVWIP-RYUDHWBXSA-N 285.334 3.476 0 50 CGAA C[C@@H]1CN(CCc2ccc(F)c(F)c2)CC2(CCC2)O1 576515768 UGZWORUZHRSOON-GFCCVEGCSA-N 281.346 3.151 0 50 CGAA CCCOCC(=O)N(C)[C@@H](C)c1ccc(Cl)cc1 222227537 AJCXZORYMMWVBI-NSHDSACASA-N 269.772 3.286 0 50 CGAA Cc1ccc(C)c(OC[C@H]2CC3CCN2CC3)c1C 1857694406 AOOUAPJZCZQAJD-MRXNPFEDSA-N 259.393 3.475 0 50 CGAA Oc1ccc(-n2nc3ccc(O)cc3c2Cl)cc1 13609473 ZNHQDSBJVFFIAK-UHFFFAOYSA-N 260.680 3.090 0 50 CGAA in-vivo Cc1cccc(C)c1N[C@H](C)c1nc(-c2cn(C)cn2)no1 19731110 BKMHKHZMTZLJQL-GFCCVEGCSA-N 297.362 3.260 0 50 CGAA O=C(O)[C@H](c1c[nH]c2ccc(F)cc12)C(F)(F)F 206379940 ZZKCUADKNFAZKF-VIFPVBQESA-N 261.174 3.038 0 50 CGAA O=C(O)c1cc2cc(Br)ccc2s1 168850 ONNFNEFYXIPHCA-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA in-vitro O=C(CC1=CCCC1)N[C@@H](c1ccccn1)C(F)(F)F 1857695137 VOBCFMZNZPPLHF-ZDUSSCGKSA-N 284.281 3.302 0 50 CGAA CCOc1cccnc1C(=O)N1CCc2cc(C)c(C)cc21 606442417 QQSBPPJRAWPCKD-UHFFFAOYSA-N 296.370 3.300 0 50 CGAA Oc1cn(-c2ccc(F)cc2)nc1-c1ccccc1 215849714 BOOVFNTUUGUKPF-UHFFFAOYSA-N 254.264 3.384 0 50 CGAA in-vitro Cc1ccc(C(=O)O)cc1NC(=O)CCc1ccccc1 1066255 QHDDLASQRVALIW-UHFFFAOYSA-N 283.327 3.265 0 50 CGAA CC[C@@H](NC(=O)Nc1cccnc1)c1ccccc1 339046861 ZDPAJBVLPGMNNG-CQSZACIVSA-N 255.321 3.354 0 50 CGAA Cc1cc(C)c2cc(C(=O)OC[C@H]3CCCOC3)[nH]c2c1 766304137 RDFDJZMNRZNVRQ-ZDUSSCGKSA-N 287.359 3.368 0 50 CGAA O=C1C[C@H](c2ccccc2)C(=O)N1c1ccccc1Cl 575443656 XRCUSZAJAUPOQL-GFCCVEGCSA-N 285.730 3.387 0 50 CGAA COc1ccc(-c2ncc(OC)c3ccccc23)cc1CO 1241928012 SXNJSBUWDKNLEI-UHFFFAOYSA-N 295.338 3.411 0 50 CGAA C[C@H](N[C@@H]1CCCn2ccnc21)c1ccc(F)cc1F 655684844 YXHNZHPTHLVMBS-IINYFYTJSA-N 277.318 3.347 0 50 CGAA C[C@]1(O)N(Cc2ccccc2)C(=O)OC12CCCCC2 49331 IUGBOSBIXHIIKB-OAHLLOKOSA-N 275.348 3.050 0 50 CGAA C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O 57637 ZLSWBLPERHFHIS-BYPYZUCNSA-N 269.511 3.499 0 50 CGAA in-vitro CC(C)c1nnc2sc(-c3cccs3)nn12 2434314 RCFZPXPISHBIAP-UHFFFAOYSA-N 250.352 3.038 0 50 CGAA CCO[C@@H]1C[C@@H](NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C12CCC2 225387085 CPXHXIDYVVNKMW-RFBLXINOSA-N 291.435 3.277 0 50 CGAA O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 101668256 ITKMMLOQPIHDJS-MJVIPROJSA-N 279.767 3.024 0 50 CGAA COc1cccc2c(C)cc(NCCCn3ccnc3)nc12 23634155 HHDVSBRFZKITJI-UHFFFAOYSA-N 296.374 3.251 0 50 CGAA CN(Cc1ccc(F)cc1F)C[C@H](O)c1ccccc1 23280050 YLBDUBRHZYYZFS-INIZCTEOSA-N 277.314 3.130 0 50 CGAA C/C=C(\C)CN(C)Cc1nc(-c2cccc(C)c2)no1 55183401 XOPAEXZTQSQDAY-LFYBBSHMSA-N 271.364 3.443 0 50 CGAA COc1ccc(CN2C[C@@H](C)O[C@H](C)C2)c2ccccc12 23281460 GCANELQTSDSUOB-ZIAGYGMSSA-N 285.387 3.458 0 50 CGAA Cc1csc(Cc2nncn2[C@@H](C)c2ccccc2)n1 67790548 ZSGBZEGVEOUOIJ-LBPRGKRZSA-N 284.388 3.243 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CCCc1ccccc1 250826709 XUDDYEXPAAEDAZ-BBWFWOEESA-N 287.403 3.337 0 50 CGAA Cc1ccc2nc(CN(C)[C@H](C)c3ccncn3)[nH]c2c1C 67588702 ZQKMBTWMNOKOOF-CYBMUJFWSA-N 295.390 3.163 0 50 CGAA CC(C)(C(=O)N1CCC[C@H](c2ccn[nH]2)C1)c1ccccc1 67743555 JIULCSOVOIISHQ-AWEZNQCLSA-N 297.402 3.094 0 50 CGAA COC(=O)Nc1nc(-c2ccc(F)cc2)cs1 473521 HSXKZLKLIDFJER-UHFFFAOYSA-N 252.270 3.128 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1 1304694 WWZWHMKDOILESF-UWVGGRQHSA-N 259.330 3.431 0 50 CGAA CCN(CC)C(=O)NC(CC)(C(F)(F)F)C(F)(F)F 3189038 FRUVBGVLLTWUDP-UHFFFAOYSA-N 294.239 3.311 0 50 CGAA biogenic O=C(N[C@H](c1ccncc1)c1ccc(F)cc1)C1CC=CC1 77742637 PHWVSZNKCQGLHJ-KRWDZBQOSA-N 296.345 3.393 0 50 CGAA COc1ccc(C(=O)C[C@H](C(=O)O)c2ccccc2)cc1 49882203 FOMCCBCZVZXCMY-HNNXBMFYSA-N 284.311 3.136 0 50 CGAA Cc1cc(N[C@@H](C)c2ccc(O)cc2)n2nc(C)cc2n1 72421094 XGUOMCANTOJPGM-LBPRGKRZSA-N 282.347 3.225 0 50 CGAA c1cnc2cc(Oc3ncnc4ccsc34)ccc2n1 340572307 KZPTYAKLEGJZRR-UHFFFAOYSA-N 280.312 3.427 0 50 CGAA Cc1ccc(CN(C)C(=O)[C@@H]2CCc3ccccc3C2)o1 220487149 GGNAPTBHBPMBTA-MRXNPFEDSA-N 283.371 3.352 0 50 CGAA Clc1ccccc1-c1cc(CNc2ncccn2)on1 92019317 BOOWPDQYLDHDIG-UHFFFAOYSA-N 286.722 3.397 0 50 CGAA CC(C)n1ccnc1C1CCN(c2ccccn2)CC1 95353235 DMZORJNDFHWPTK-UHFFFAOYSA-N 270.380 3.243 0 50 CGAA CC(C)c1nnc(CN[C@@H]2CCc3c(O)cccc32)s1 296534062 BAZSXUMQUYSSLV-GFCCVEGCSA-N 289.404 3.144 0 50 CGAA Cc1cc([C@@H]2CCCCN2CCn2cc(Cl)cn2)no1 244718883 LSSAQYHBMLDNQN-AWEZNQCLSA-N 294.786 3.060 0 50 CGAA Cc1cc2cccc(NC(=O)N[C@H]3CC[C@H](O)CC3)c2o1 252581993 WUNUVQYGMQPHBJ-JOCQHMNTSA-N 288.347 3.166 0 50 CGAA FC(F)(F)c1cnc(-c2noc(S)n2)c(Cl)c1 261494962 YCMUEYKWUYUECR-UHFFFAOYSA-N 281.646 3.093 0 50 CGAA CC(C)(C)c1cc(N)n(-c2ccc3ccncc3c2)n1 575332755 AGTVHZRHAOVYSY-UHFFFAOYSA-N 266.348 3.300 0 50 CGAA C/C(=C(\F)C(=O)N1CCC[C@@H]1c1cc(C)no1)C1CC1 585134482 VTTAECKTDGYZLU-HLVNSREUSA-N 278.327 3.300 0 50 CGAA Fc1cccc(N=c2[nH]nc(-c3ccc(Cl)nc3)o2)c1 1875313903 XDLCFCLXYGRMHU-UHFFFAOYSA-N 290.685 3.090 0 50 CGAA CCOc1cc(C)c(CN2C[C@@H](O)[C@H](F)C2)cc1C(C)C 952973255 BYDPBVSUBKLHCR-HZPDHXFCSA-N 295.398 3.032 0 50 CGAA CC(C)(C)OC(=O)N1Cc2cnn(-c3ccccc3)c2C1 95705169 FOMSEDUVLKLHPS-UHFFFAOYSA-N 285.347 3.123 0 50 CGAA in-vitro COC(=O)c1sc2c(Br)cccc2c1N 169810901 FVPGSXBSQPRCOL-UHFFFAOYSA-N 286.150 3.033 0 50 CGAA in-vitro CC1CCC(CN[C@H](Cc2ccccc2)C(=O)O)CC1 170090723 XVXCNWXXDFWXQF-AVVWSFFYSA-N 275.392 3.098 0 50 CGAA COC(=O)C[C@H](C)SCc1cnc2ccccc2c1 280900466 DTJKCHHHXNTFKY-NSHDSACASA-N 275.373 3.420 0 50 CGAA CCOc1cccc2[nH]cc(CC(=O)N(CC)C3CC3)c12 188111132 ATPNXRDDPFCPRW-UHFFFAOYSA-N 286.375 3.120 0 50 CGAA Cc1cc(CN2CCC[C@H](c3ccn[nH]3)C2)c(C)s1 194388527 VSDRCZSYBJXAPG-ZDUSSCGKSA-N 275.421 3.468 0 50 CGAA Cc1cc(C)c2c(c1)CC[C@H]2N[C@H]1CCN(C2CC2)C1 655717038 SYMDAOGRSPRLRZ-DOTOQJQBSA-N 270.420 3.117 0 50 CGAA N[C@@H]1CCO[C@H]1c1cncc(-c2ccccc2C(F)F)c1 665189229 DRXPAWQZNDEHTP-CABCVRRESA-N 290.313 3.475 0 50 CGAA Cc1cc(-c2ccc([C@@H]3CNC(=O)C3)cc2)cs1 1875251472 NEADGSISXOSBJW-ZDUSSCGKSA-N 257.358 3.327 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)/C=C/c2ccco2)cc1 442151 IMESKJQNZVAWPB-MDZDMXLPSA-N 284.315 3.280 0 50 CGAA Cc1cnc(CCN[C@H](C)C2(c3ccccc3)CCC2)cn1 1616035906 IEOFXPWPZVUIQW-MRXNPFEDSA-N 295.430 3.428 0 50 CGAA COc1ccc(NC(=O)c2ccc(C)c(NC(C)=O)c2)cc1 5049847 FTNRRCMWCXYWON-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA C[Si](C)(C)c1ccc(Cl)nc1OC(F)(F)F 169993230 PGNOZXVLSUNTDC-UHFFFAOYSA-N 269.726 3.179 0 50 CGAA CN1CCC[C@H](n2ccnc2-c2ccc(F)c(F)c2)C1 1857677156 YKOMZPWMNYGXFX-LBPRGKRZSA-N 277.318 3.095 0 50 CGAA O=C(O)c1ccc(COc2ccc(Cl)cc2CO)cc1 469758 DPANMGKDNBSHMO-UHFFFAOYSA-N 292.718 3.110 0 50 CGAA CC(C)NC(=O)NC(c1ccccc1)c1ccccc1 2700139 RSOMYBKERJDRHV-UHFFFAOYSA-N 268.360 3.484 0 50 CGAA CCN1CCN=C1NCc1cccc(-c2ccccc2)c1 2325863667 RTQPPDOIXXSONE-UHFFFAOYSA-N 279.387 3.135 0 50 CGAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NCc1ccco1 41004 KSZPCVGEICQLHI-KOLCDFICSA-N 288.174 3.487 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12 184615 GKBUBSSAMVENEJ-NEPJUHHUSA-N 269.300 3.018 0 50 CGAA biogenic O=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 335660 NKOOGQMTCBAJNO-UHFFFAOYSA-N 250.637 3.111 0 50 CGAA Cc1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1Cl 397248 QALPBNLXOGCGGN-QWRGUYRKSA-N 282.771 3.290 0 50 CGAA CNc1ccc(Cl)cc1[C@@H](NC(N)=O)c1ccccc1 432033 JLSQVUJEHRETCW-AWEZNQCLSA-N 289.766 3.139 0 50 CGAA Cc1cc(C)nc(N(C#N)Cc2ccccc2Cl)n1 469951 FSIQJGKESRSPLD-UHFFFAOYSA-N 272.739 3.235 0 50 CGAA CO[C@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 472582 RPUMPNBISJALFO-INIZCTEOSA-N 283.327 3.215 0 50 CGAA COC(=O)c1ccc(COc2ccc(F)cc2)cc1 618243 MNOIYQRCWAJILI-UHFFFAOYSA-N 260.264 3.191 0 50 CGAA CC(C)OC[C@@H](O)CSCc1ccc(Cl)cc1 2496930 NOUXIYPQTWFLCS-CYBMUJFWSA-N 274.813 3.359 0 50 CGAA NC(=O)c1cccc(Nc2ccc(F)cc2OC(F)F)c1 2356153920 ACTQRQYZTHBVFL-UHFFFAOYSA-N 296.248 3.270 0 50 CGAA C[C@H](O)c1ccc(-c2ccc(CNC3CC3)o2)cc1 4942995 TYRUYFLGDDXNES-NSHDSACASA-N 257.333 3.252 0 50 CGAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCC[C@H]1c1ccccc1 246619379 AKOVWFSBTYTOPG-XUWVNRHRSA-N 255.361 3.396 0 50 CGAA CCN(CCOc1c(C)cccc1C)Cc1[nH]cnc1C 55227945 DKBIKDVWQZOFIV-UHFFFAOYSA-N 287.407 3.236 0 50 CGAA CO[C@H](C)C(=O)N1CCc2cc(-c3cccc(F)c3)ccc21 464872523 KBBZDJQJJWHIDP-GFCCVEGCSA-N 299.345 3.417 0 50 CGAA COc1cccc(C[C@@H]2C(=O)Nc3ccc(C)cc32)c1 101016748 XYGFPZCNXLLBDF-HNNXBMFYSA-N 267.328 3.282 0 50 CGAA COc1ccccc1OC[C@H](C)N[C@H]1C[C@H](C)O[C@H](C)C1 252512242 OJYPVIJEDFAYFR-XQLPTFJDSA-N 293.407 3.008 0 50 CGAA C[C@H]1c2cccn2CCN1C(=O)c1cc2sccc2[nH]1 67757869 XPALIRPCGHMTNN-JTQLQIEISA-N 285.372 3.248 0 50 CGAA COC(=O)c1ccccc1OCc1cnc(Cl)s1 167968 OOPMTXOMEHHFKS-UHFFFAOYSA-N 283.736 3.162 0 50 CGAA CCc1nc(CN2CCCC[C@@H]2c2ccc(F)cc2)no1 72135553 NBQVYQQBNVUCDM-CQSZACIVSA-N 289.354 3.498 0 50 CGAA COCCC[C@@H]1CCCN(Cc2cc(OC)ccc2F)C1 77287740 BUWWRHBVGTWKSK-AWEZNQCLSA-N 295.398 3.473 0 50 CGAA CCOC(=O)Nc1ccc(Cl)c(NC(=O)OCC)c1 71772438 YVQBHXKOFVHDOT-UHFFFAOYSA-N 286.715 3.477 0 50 CGAA Cc1ccc(CN(C)Cc2cc(-c3cccnc3)no2)o1 77286808 LSQDPMKFJIJHOV-UHFFFAOYSA-N 283.331 3.270 0 50 CGAA COc1ccc(NC(=O)NCCSC(F)(F)F)cc1 47324004 INZVHPJDSLWMCN-UHFFFAOYSA-N 294.298 3.070 0 50 CGAA Cc1cscc1C(=O)Nc1nnc(C(F)(F)F)s1 175495709 ODNWIGDPYOJELF-UHFFFAOYSA-N 293.295 3.179 0 50 CGAA O=C(c1ncc(F)cc1F)N1CC[C@@H](C2CCCCC2)C1 221312144 ADTHNQCJSJJHCB-GFCCVEGCSA-N 294.345 3.402 0 50 CGAA CC1(C)CN(C(=O)c2ccccc2)[C@@H]1c1cccnc1 292582017 YSOKZXDMURGLAG-OAHLLOKOSA-N 266.344 3.305 0 50 CGAA COCc1cc(-c2cccc([C@H](C)N3CCCC3)c2)ncn1 97528836 LNCWWGVGMBCGSJ-AWEZNQCLSA-N 297.402 3.447 0 50 CGAA CCC/C=C/[C@H](C(=O)O)N1CCC(c2ccncc2)CC1 95375812 MKTHTXFROISDFD-DWTRPJMMSA-N 288.391 3.071 0 50 CGAA Oc1cccnc1CNCCc1cccc(C(F)(F)F)c1 628255543 QJNNJEPVHAYFNK-UHFFFAOYSA-N 296.292 3.138 0 50 CGAA O=C(O)Cc1c[nH]c2ccc(-c3ccc(O)cc3)cc12 534637094 BAUSECSBYUYJQK-UHFFFAOYSA-N 267.284 3.168 0 50 CGAA COc1cccc(C)c1C(=O)NC1CCCCCC1 824792622 MULKVZVRSMTWSK-UHFFFAOYSA-N 261.365 3.456 0 50 CGAA Cc1ccccc1-n1cc(CN[C@@H]2CCCSC2)cn1 584897449 OUOQNTTZAPLGLN-OAHLLOKOSA-N 287.432 3.166 0 50 CGAA Cn1nc2c(c1-c1cncc(C(F)F)c1)CCCC2 952993611 HNRLTUPLJQYTTQ-UHFFFAOYSA-N 263.291 3.299 0 50 CGAA BrC(Br)=Cc1ccco1 86002969 HEVJQAUMWQPCHR-UHFFFAOYSA-N 251.905 3.368 0 50 CGAA in-vitro O=C(c1ccc(Cl)s1)N1[C@H]2C=CC[C@H]1CC2 208013293 OAIXPWKDPKYLNB-IUCAKERBSA-N 253.754 3.335 0 50 CGAA NC(=O)c1ccc(Nc2ccnc3c(F)cccc23)cc1 39963740 GIXJIHVVFQRVCF-UHFFFAOYSA-N 281.290 3.216 0 50 CGAA Cc1cc(NC(=O)CN[C@H]2CCC[C@H]2CCC(C)C)no1 170607271 NATBUALIHZVSNV-KBPBESRZSA-N 293.411 3.116 0 50 CGAA COC(=O)CCc1csc(-c2ccc(F)c(F)c2)n1 194423652 NJQHXRFJFCURNI-UHFFFAOYSA-N 283.299 3.194 0 50 CGAA CCN1CC[C@@H](CN(C)CCSc2ccccc2)C1 1529110458 NVCFGPMTCIGCSC-HNNXBMFYSA-N 278.465 3.052 0 50 CGAA Cc1noc(-c2ccc(Br)cc2)c1C(=O)O 13558898 GFLKZFOUAHOGJF-UHFFFAOYSA-N 282.093 3.111 0 50 CGAA in-vitro COc1ccccc1O[C@H](C)C(=O)NC1CCCCCC1 12380598 JMVSLOSOWKITTB-CYBMUJFWSA-N 291.391 3.302 0 50 CGAA CC1(C)CCCC(C)(C)N1C[C@@H](O)COC1CCCC1 12384482 PLNAODMKDURMGU-CQSZACIVSA-N 283.456 3.350 0 50 CGAA CCOC(=O)c1sc(NC2CCCCC2)nc1C 12759763 OVVIJZYCWQYJIL-UHFFFAOYSA-N 268.382 3.373 0 50 CGAA COc1ccccc1NCc1nnc(-c2ccccc2)o1 4247702 ZRGORFPEXYZDHR-UHFFFAOYSA-N 281.315 3.357 0 50 CGAA CCC[C@@H]1CCCCN1C(=O)c1c(C)coc1CC(=O)O 263051295 WOEFSAIIWMPQSF-GFCCVEGCSA-N 293.363 3.010 0 50 CGAA Cc1ncc(CNc2cccc(CO)c2Cl)s1 902064877 IEHLERCTRMWSKC-UHFFFAOYSA-N 268.769 3.209 0 50 CGAA Cc1cc(F)c([C@H]2NC3(CCCC3)C(=O)N2C)c(Cl)c1 840821040 XOSVJFNMFRDBDS-ZDUSSCGKSA-N 296.773 3.161 0 50 CGAA Cc1ccc(OCCN2C[C@H](C)O[C@H](C)C2)c(Cl)c1 16247786 KWYKJDIACOEHTR-BETUJISGSA-N 283.799 3.136 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1Cc1ccc(SC)cc1 241381 QZZGTUAEEKDSHG-HNNXBMFYSA-N 293.432 3.326 0 50 CGAA CCOC(=O)N1CCC(N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 4022617 PCJMEFIZNDUAHS-KCQAQPDRSA-N 282.428 3.022 0 50 CGAA CSc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 6728806 XHSFYCNMOXUNPJ-MNOVXSKESA-N 293.388 3.238 0 50 CGAA O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12 2325814356 YZQKBSHQXMHNSJ-UHFFFAOYSA-N 297.745 3.464 0 50 CGAA Cc1cccc(NC(=S)NC(=O)C(C)(C)C)c1C 146203 PSZCVTKQXHYFIY-UHFFFAOYSA-N 264.394 3.163 0 50 CGAA O=C(COc1ccc(F)cc1)N1CC[C@H](c2ccccc2)C1 203558 ANUKJHFVMGMZPB-HNNXBMFYSA-N 299.345 3.221 0 50 CGAA Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1 280522 HIJNISSINSWMST-UHFFFAOYSA-N 271.707 3.376 0 50 CGAA Nc1nnc(SCc2ccc(Cl)cc2Cl)o1 290194 ZCYLAQOSBPYIII-UHFFFAOYSA-N 276.148 3.251 0 50 CGAA O=S(=O)(Nc1ccc(F)cc1)c1ccc(Cl)cc1 340365 NAXZXTLQAQDHBK-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)cs1 375030 GIUMGRDEXUKDHN-SNVBAGLBSA-N 289.356 3.276 0 50 CGAA COC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C)c1C 433747 GPFXKMUKCRPLEW-UHFFFAOYSA-N 293.344 3.305 0 50 CGAA COc1ccc(C)cc1NC(=O)[C@@H](OC)c1ccccc1 454497 JUPJKWBTYWZYIS-INIZCTEOSA-N 285.343 3.330 0 50 CGAA CC(C)(C)OC(=O)NCCCCCCCCC(=O)O 2576799 QCCWTNAQYOOPQP-UHFFFAOYSA-N 273.373 3.326 0 50 CGAA Cc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1 3011414 ZIPJEBHVCKTLID-UHFFFAOYSA-N 299.808 3.231 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 4155975 CGPSREAUGIAJFG-UONOGXRCSA-N 287.359 3.163 0 50 CGAA COCCOc1ccc(Cl)cc1NC(=O)c1ccco1 4820750 VQZCENCJRLRPTJ-UHFFFAOYSA-N 295.722 3.211 0 50 CGAA CCOc1cc(C(N)=O)ccc1OCc1ccccc1C 6702902 GQDRUDYCSMRJIM-UHFFFAOYSA-N 285.343 3.072 0 50 CGAA O=C(Nc1ccncc1)c1ccc(F)cc1Cl 6715798 PUBWGVQLGRMWOE-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CCOc1cccc(C(=O)NCc2ccccc2)c1 6747433 XBFCTNXNFWSLGE-UHFFFAOYSA-N 255.317 3.015 0 50 CGAA OCCc1nc2ccccc2n1CCCOc1ccccc1 8786143 YHDIRSNQSVHDLQ-UHFFFAOYSA-N 296.370 3.040 0 50 CGAA COc1ccc(OC)c(NC(=O)c2ccc(F)c(F)c2)c1 8943474 WQKPVMWLDMWQBH-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1C 9140014 QJSLGHHFNBSSKV-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA C[C@@H](c1cccs1)N(C)C(=O)COc1ccc(F)cc1 53314174 YQFFTPXHPINHOE-NSHDSACASA-N 293.363 3.486 0 50 CGAA Cc1ccc(C(C)(C)C[C@H](C)NCCCN(C)C)o1 2928672 NZZQGZWZYMCRDL-ZDUSSCGKSA-N 266.429 3.186 0 50 CGAA CS[C@@H]1CCCCN(C(=O)CCc2ccsc2)C1 151259787 UXTFPHBUXFIESB-CYBMUJFWSA-N 283.462 3.425 0 50 CGAA Cc1cc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)oc1C 328615177 XZSGREHPAZPSGS-OCCSQVGLSA-N 279.380 3.077 0 50 CGAA CCCCCc1nnc(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)s1 72500152 JQUOAGKFDOMOKS-GRYCIOLGSA-N 291.420 3.422 0 50 CGAA O=C(NCc1ccc(F)c(F)c1)c1cccn1C1CC1 215866742 TXVNKVUHZANDIW-UHFFFAOYSA-N 276.286 3.031 0 50 CGAA CCCCc1cc(=O)[nH]c(-c2ccc(CN(C)CC)cc2)n1 48482846 GPIJLLPEPKUQNP-UHFFFAOYSA-N 299.418 3.231 0 50 CGAA Cc1cnc(NC(=O)c2ccccc2OC2CC2)s1 287219092 URLSBKBQSCKZCV-UHFFFAOYSA-N 274.345 3.245 0 50 CGAA CCOC1(c2nc(-c3cccc(C)n3)no2)CCCC1 289146739 OSCVWYXTTJZUFQ-UHFFFAOYSA-N 273.336 3.246 0 50 CGAA Cc1cc(CNc2ncc(C)c(C)n2)cc(N2CCCC2)n1 291153741 PELZZDZUXLBUII-UHFFFAOYSA-N 297.406 3.009 0 50 CGAA C[C@H](c1ccc(-c2ncc(F)cn2)cc1)N1CCCC1 426719825 IHDLJEBUILNDKB-GFCCVEGCSA-N 271.339 3.440 0 50 CGAA c1cn(Cc2ccc(-c3ccc4c(c3)OCCO4)cc2)cn1 96139991 UGYGUCGYYIUPJO-UHFFFAOYSA-N 292.338 3.370 0 50 CGAA CCc1ccc2oc(C(=O)Nc3cnn(C)c3)c(C)c2c1 238899392 GEZQXWDUJGSTIB-UHFFFAOYSA-N 283.331 3.289 0 50 CGAA Cc1cc(Br)cc(N)c1Br 263623194 FNCQUELECNOCEQ-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA Cc1[nH]ccc1C(=O)N1CCOc2ccc(Cl)cc2C1 584884521 UHKBHYQEGMMMTN-UHFFFAOYSA-N 290.750 3.011 0 50 CGAA FC1(F)C[C@H]1CCN1CC(Oc2cccc(Cl)c2)C1 670456833 NEUIWFOFDKUOGU-SNVBAGLBSA-N 287.737 3.448 0 50 CGAA c1coc(C2CCN(C[C@@H]3CCC4(CCCC4)O3)CC2)n1 864091193 PEUVZGWILZBGJL-HNNXBMFYSA-N 290.407 3.346 0 50 CGAA O=C([C@@H]1CCC2(CC2)C1)N1CC[C@H](c2ccc(F)nc2)C1 1875311696 KENPGUMSQOSRAO-OCCSQVGLSA-N 288.366 3.117 0 50 CGAA CC(C)n1nc(Cc2c(Cl)cccc2Cl)nc1CN 952873526 LEUSPVJFDWDCQT-UHFFFAOYSA-N 299.205 3.215 0 50 CGAA CCCc1nc(-c2cccc(Br)c2)no1 38537372 FAGBPEJHNSCHSJ-UHFFFAOYSA-N 267.126 3.452 0 50 CGAA in-vitro C[S@](=O)c1c(Cl)cccc1NC(=O)[C@@H]1CC=CCC1 408513066 QFROKWFDNKMCGM-DGIBIBHMSA-N 297.807 3.372 0 50 CGAA C1CCCC(OCCN2CCO[C@H]3CCCC[C@@H]32)CC1 170632634 ZKDQOVMVDUPNEY-IRXDYDNUSA-N 281.440 3.369 0 50 CGAA Cc1cncc(-c2csc(-c3cccc(C(N)=O)c3)n2)c1 170606701 SKMJSUOGELMIMI-UHFFFAOYSA-N 295.367 3.279 0 50 CGAA Cc1occc1C(=O)N1CC2(CCOCC2)c2ccccc21 189853633 FIHCHFIKLLLCIF-UHFFFAOYSA-N 297.354 3.297 0 50 CGAA Cc1cnn(-c2ccc(-c3nc([C@@H]4CCCO4)no3)cc2)c1 680770341 RELCZVNICKVPNL-AWEZNQCLSA-N 296.330 3.082 0 50 CGAA Cc1c(F)cccc1-c1nccn1C1CCOCC1 1857727169 MNJFAHDVPMQQKC-UHFFFAOYSA-N 260.312 3.349 0 50 CGAA COc1ccc(NC(=O)N2CCCCCC2)cc1OC 611948 XYQCGBNZQDAYLD-UHFFFAOYSA-N 278.352 3.112 0 50 CGAA C[C@H](c1cnn(C)c1)c1nc(-c2ccsc2Cl)no1 351238344 JPSYAEKAADPCSY-SSDOTTSWSA-N 294.767 3.337 0 50 CGAA CNC(=O)c1ccccc1-c1nc(-c2ccccc2C)no1 5576742 ZIUDOCZRQCRGPK-UHFFFAOYSA-N 293.326 3.072 0 50 CGAA CC(=O)N[C@@H](C)c1nc2ccccc2n1Cc1ccccc1 5545792 UORUAGHWNDEEHM-ZDUSSCGKSA-N 293.370 3.282 0 50 CGAA CN(C)c1ncccc1CNCc1cccc(Cl)c1 11878332 VFYLWUKBUUCSFP-UHFFFAOYSA-N 275.783 3.091 0 50 CGAA Nc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1 11920575 LKRKUIXRGFLWSX-UHFFFAOYSA-N 255.252 3.125 0 50 CGAA CCCN1CCC(NC(=O)[C@@H](CC)c2ccccc2)CC1 16580163 UPZHONHXODPQHM-KRWDZBQOSA-N 288.435 3.171 0 50 CGAA COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O 1642021 CZQNYPBIOHVQQN-CSKARUKUSA-N 298.338 3.200 0 50 CGAA biogenic,in-vitro CCc1cc(C(=O)N2CC3(CCC3)[C@@H]2C(C)C)cc(O)n1 335085917 CWKXYAGFHUUNSU-HNNXBMFYSA-N 288.391 3.000 0 50 CGAA COC(=O)c1cc(OCc2ccccc2)c(OC)cc1C 261507797 MKZSADMUGDIIDQ-UHFFFAOYSA-N 286.327 3.369 0 50 CGAA in-vitro C[C@@H](CCO)N(Cc1ccccc1)Cc1ccccc1 32254338 FPUVNQMAVOHHKI-INIZCTEOSA-N 269.388 3.460 0 50 CGAA O=C(O)c1ccc(NC(=O)[C@H]2C[C@@H]2Cc2ccccc2)cc1 833318546 JPZIDWBLNJESJC-HOCLYGCPSA-N 295.338 3.202 0 50 CGAA COc1ccccc1-c1nnc(-c2cccs2)o1 39025 GVOSMWSHQGCEMD-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA O=C(O)c1ccc2cc(Br)ccc2c1 156438 NPMCAVBMOTZUPD-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C 309104 QLRICGGMACUYGS-UHFFFAOYSA-N 281.421 3.177 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1ccc(C)cc1 362047 GOTXOADOKKPJTE-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA COc1ccc(-c2cc3ccccc3c(=O)o2)c(OC)c1 390565 ZECFEEOTLLFPEY-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA Cc1cc(C)cc(OCc2nc(-c3ccncc3)no2)c1 432929 BLRQYOGTKXCOHA-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA Cc1ccc(-c2noc([C@@H](C)NC(=O)c3ccco3)n2)cc1 6678022 IDENTAXSSBJQFM-LLVKDONJSA-N 297.314 3.129 0 50 CGAA CCc1ccc([C@H](C)NC(=O)c2cc(C)on2)cc1 6699617 WTXNSBAFFIEFDQ-NSHDSACASA-N 258.321 3.036 0 50 CGAA CCNCCOc1ccccc1OCc1ccccc1 6704109 SCOIFGBWDRFWAG-UHFFFAOYSA-N 271.360 3.254 0 50 CGAA C[C@@H](NC(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCO1 6726364 XGXSABFVSMKQSP-SKDRFNHKSA-N 268.744 3.029 0 50 CGAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc2ccccc2c1 7377585 OOOQEIVNFBBALE-CYBMUJFWSA-N 289.400 3.403 0 50 CGAA C[C@H](Sc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101668374 XYJUEKGCWZFUHX-PWNZVWSESA-N 275.417 3.472 0 50 CGAA CCO[C@@H]1C[C@H](NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C12CCC2 225387007 CPXHXIDYVVNKMW-UVPYHEFZSA-N 291.435 3.277 0 50 CGAA COc1cccc(C(=O)Nc2nc(C)c(C)s2)c1OC 10590672 LNPLSQJDSHGSNG-UHFFFAOYSA-N 292.360 3.029 0 50 CGAA Cc1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1C 8112734 BIMIVUHBXFETCM-OAHLLOKOSA-N 281.355 3.493 0 50 CGAA O=C1c2ccccc2[C@]2(Br)[C@H]1[C@H]1C=C[C@H]2C1 104292549 WNAFIWGKXFIPGF-COPCRZHJSA-N 275.145 3.295 0 50 CGAA COC(=O)c1sccc1NC(=O)c1ccc(C)cc1 1399282 XXUKRIGBSDYHFL-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA Cn1nc(-c2ccccc2)c2[nH]c(-c3ccoc3)nc21 20775774 DMCYAHIBALJLLA-UHFFFAOYSA-N 264.288 3.223 0 50 CGAA c1ccc(CN2CCC[C@@H]2c2nc(C3CC3)n[nH]2)cc1 65405236 HMPXXBGKCOKFKC-CQSZACIVSA-N 268.364 3.019 0 50 CGAA CC(C)(C)N1C(=O)CC(=O)C[C@H]1c1ccc(Cl)cc1 1384659 QJXWLZMEEFVVIH-ZDUSSCGKSA-N 279.767 3.371 0 50 CGAA CC[C@@H](C)c1ccc(NC(=O)c2cc3ncccn3n2)cc1 2788460 RMYSZGOLRSDSDE-GFCCVEGCSA-N 294.358 3.495 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)NC2CCCCC2)c1 2761201 CQICVEGNOAVRCF-CYBMUJFWSA-N 261.365 3.211 0 50 CGAA COc1cccc([C@@H]2C[C@H](C)CN2Cc2cnn(C)c2)c1 328587289 VYHBPWSGRZIAMS-GUYCJALGSA-N 285.391 3.012 0 50 CGAA O=C(N[C@@H]1CCCCC12CCCC2)c1ccc2nc[nH]c2n1 361204829 YSIFMMHONJQBAG-CQSZACIVSA-N 298.390 3.191 0 50 CGAA CN(Cc1nc(-c2ccccc2)c[nH]1)CC(F)(F)F 154028599 ZIPXOKORGFUYJQ-UHFFFAOYSA-N 269.270 3.071 0 50 CGAA Cc1ccc(-c2noc(-c3c(C)cc(C)[nH]c3=O)n2)cc1 35509570 VRUOZTHSAKUMBH-UHFFFAOYSA-N 281.315 3.017 0 50 CGAA Cc1noc(C)c1CCC(=O)N1CC2(CCC2)[C@@H]1C1CC1 365689056 NOJAIAYSBNDMPH-INIZCTEOSA-N 288.391 3.015 0 50 CGAA COC[C@H]1CCCN1C(=O)c1cc2c(Cl)cccc2[nH]1 214983938 ODEKTQIEPHMKST-SNVBAGLBSA-N 292.766 3.072 0 50 CGAA O=C(N1C[C@@H]2CCC[C@@H]21)C1(C(F)(F)F)CCCC1 334910860 GOEYJNWZPJJRQN-UWVGGRQHSA-N 261.287 3.120 0 50 CGAA CC(=O)[C@H](c1ccccc1)c1cccc2c1NCC2 71772310 OPHZPCGVXXMJCO-MRXNPFEDSA-N 251.329 3.376 0 50 CGAA CCCn1ccnc1Cn1ccnc1-c1ccsc1 77505889 FCTDTCGRXYYZNH-UHFFFAOYSA-N 272.377 3.266 0 50 CGAA Cc1cnc(C(=O)N[C@H](C)c2ccc(OC(C)C)cc2)o1 494292714 IQVYIFFFRKMTTE-GFCCVEGCSA-N 288.347 3.261 0 50 CGAA COc1cc(CNC(=O)C2CC2)ccc1OCCC(C)C 46724254 QZMUOMYVVSIFJH-UHFFFAOYSA-N 291.391 3.146 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CCOC(C)(C)C2)c2ccccc2n1 178967079 FMKNPCPGVLYICP-CYBMUJFWSA-N 298.386 3.231 0 50 CGAA CCc1noc(C)c1CNc1ncnc2ccc(C)cc12 292647642 BMXORLMTEINDPM-UHFFFAOYSA-N 282.347 3.409 0 50 CGAA CC(C)Cc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96180247 MHDSFGQWOATERZ-CQSZACIVSA-N 272.348 3.439 0 50 CGAA CCc1nnc(NCCSC2CCCCC2)o1 95390384 QDLJABDKUZQANE-UHFFFAOYSA-N 255.387 3.110 0 50 CGAA O=Cc1c(C(F)(F)F)ccc(Br)c1F 90413528 QOJSBNXPUWBXDT-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H]2[C@@H]1N=NN2Cc1ccccc1 239433815 YNXCNLWTWNHLHB-XXJXLTMMSA-N 265.360 3.449 0 50 CGAA O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CC1 620601637 GCTSHTDNUXVKEY-UHFFFAOYSA-N 274.364 3.489 0 50 CGAA CC[C@H](C)N(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)[C@H](C)CC 239128692 KQIXAYGARCDYHC-XJFOESAGSA-N 283.412 3.303 0 50 CGAA Cc1nc(N[C@@H]2CCC[C@H](CO)C2)c2c(C)csc2n1 298156798 DDGHWXIPEIYWAU-NWDGAFQWSA-N 291.420 3.271 0 50 CGAA CC(C)c1onc(-c2ccc(Cl)o2)c1C(=O)O 675057717 LJDOWCBOVBXROY-UHFFFAOYSA-N 255.657 3.410 0 50 CGAA CCCc1onc(-c2cnc(Cl)s2)c1C(=O)O 675058201 XTOPMXSOMKKDCW-UHFFFAOYSA-N 272.713 3.102 0 50 CGAA CCC[C@@H]1C[C@H](c2nc(-c3cnsc3)no2)CCO1 864096864 LOHSSAHLEHOMNS-MWLCHTKSSA-N 279.365 3.256 0 50 CGAA C=CC(=O)N[C@@H](c1c[nH]c2cccc(F)c12)C(F)(F)F 1875374930 KAUKNPDMKLYGPW-LBPRGKRZSA-N 286.228 3.213 0 50 CGAA CC[C@@H]1CC[C@@H](C)N1c1nc(C(=O)OC)cc2ccncc12 1775999502 SQDUQPPNXQKDGD-DGCLKSJQSA-N 299.374 3.184 0 50 CGAA CC(C)[C@H]1[C@H](C(C)C)CN1C(=O)c1ccn(C(C)C)n1 408520778 WNDWSDAKIAYFIA-ZFWWWQNUSA-N 277.412 3.217 0 50 CGAA O=C(Nc1ccc(O)cc1)Nc1ccc(N2CCCC2)nc1 170604034 CSSCFDFIQMGXPJ-UHFFFAOYSA-N 298.346 3.031 0 50 CGAA Cc1ncc(CC(=O)N2C[C@H](c3ccccc3C)C[C@@H]2C)o1 639809349 SCYGLGLUWSXUSM-DZGCQCFKSA-N 298.386 3.239 0 50 CGAA Cc1ccc(CC(C)(C)Nc2ncnc3c2ncn3C)cc1 642294023 VLOVNEPKHPNGCW-UHFFFAOYSA-N 295.390 3.105 0 50 CGAA COc1cccc(/C=C/c2ncc(/C=C/C(=O)O)s2)c1 748439688 BBSQDHUCJMGONN-KQQUZDAGSA-N 287.340 3.420 0 50 CGAA CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cocn1 591104833 QZLJGQYPQNJKLM-UHFFFAOYSA-N 285.130 3.254 0 50 CGAA CC(C)Cn1ncc(NC(=O)CC[C@@H]2CCO2)c1C(C)C 1615557409 BHHFAGSSQRKCFD-CYBMUJFWSA-N 293.411 3.170 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)NCc1ccc(C)cc1 15330044 YANXZSXCANGFPT-AWEZNQCLSA-N 299.370 3.087 0 50 CGAA Fc1ccccc1CN1CCC[C@@H](NCc2ccoc2)C1 19836618 IVRFGYWMQUIAST-MRXNPFEDSA-N 288.366 3.173 0 50 CGAA Nc1cc(F)c(Br)cc1OCC(F)(F)F 159077038 QREDPEMYZOLEHE-UHFFFAOYSA-N 288.038 3.112 0 50 CGAA Fc1ccc(-c2nccn2CC[C@@H]2CCOC2)cc1F 1857712597 DSKPZLOBXDQELX-LLVKDONJSA-N 278.302 3.255 0 50 CGAA O=C(c1ccc(Br)o1)N1CCCCCCC1 6730837 OITCKQHNAGNZQC-UHFFFAOYSA-N 286.169 3.448 0 50 CGAA COc1cc(NC(=S)NC2CCCCC2)cc(OC)c1 306712 PNQNFRDLHLCHRR-UHFFFAOYSA-N 294.420 3.323 0 50 CGAA FC(F)(F)c1cccc(OCCNCc2ccco2)c1 6701045 CHKZYTHUNWCXKE-UHFFFAOYSA-N 285.265 3.467 0 50 CGAA C[C@@H](Cc1cccs1)NC[C@@H](c1ccco1)N(C)C 675726262 NDMKPLNEEWJGHU-JSGCOSHPSA-N 278.421 3.165 0 50 CGAA O=C(Nc1ccc(F)nc1F)c1ccc(C2CC2)cc1 1269446084 WDBSFJBETIKERW-UHFFFAOYSA-N 274.270 3.490 0 50 CGAA C[C@@H]1CCC[C@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2 89620 UDTAIPLUPFVHAC-YGRLFVJLSA-N 295.839 3.446 0 50 CGAA C[C@@H]1CN(Cc2ccccc2)CC[C@]1(O)c1ccccc1 240891 DJNUOWBCMFAIHY-VQIMIIECSA-N 281.399 3.416 0 50 CGAA C[C@@H]1CC[C@H](CS(=O)(=O)N[C@H](C)c2cccc(F)c2)C1 2325869190 BTCIRBCQQUYOPP-UPJWGTAASA-N 299.411 3.242 0 50 CGAA Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1 492516 USEMRPYUFJNFQN-UHFFFAOYSA-N 285.395 3.332 0 50 CGAA in-vitro CCn1nc(NC(=O)C(C)C)c2cc3ccccc3nc21 523908 FWPRQGJSICFTGK-UHFFFAOYSA-N 282.347 3.199 0 50 CGAA O=C(O)CCCC(=O)c1ccc(Cl)c(Cl)c1 2579862 XDNXUPLVNCSNBM-UHFFFAOYSA-N 261.104 3.431 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1Cl 3002777 YPFYXQWSXYLTBQ-NWDGAFQWSA-N 293.750 3.254 0 50 CGAA O=C1c2ccccc2C(=O)N1C12CC3CC(CC(C3)C1)C2 3810791 NNPFLBWYAZEFOL-UHFFFAOYSA-N 281.355 3.251 0 50 CGAA C/C(=C\c1ccccc1)C(=O)NCCc1ccccc1 4919714 IMTDZBSTUUVQJV-CCEZHUSRSA-N 265.356 3.449 0 50 CGAA COc1ccccc1N1CCN(C/C=C/c2ccco2)CC1 55292316 OSYLBTGFWAPZQF-GQCTYLIASA-N 298.386 3.124 0 50 CGAA OCCn1ccnc1-c1ccc(-c2ccccc2Cl)o1 67606020 RNMCKFVRNBWKOL-UHFFFAOYSA-N 288.734 3.456 0 50 CGAA O=C(Nc1ccc2nc(S)[nH]c2c1)C1=CCCCC1 119137334 DWLRNILVVNBVGE-UHFFFAOYSA-N 273.361 3.291 0 50 CGAA CCN(Cc1cnn(CC)c1)Cc1cccc2cnccc12 63857044 BUJOFJHIDRSWOJ-UHFFFAOYSA-N 294.402 3.473 0 50 CGAA COc1cccc(CN[C@H]2CCc3ccccc3C2)c1OC 23282837 VXWGYHRFWPYUID-KRWDZBQOSA-N 297.398 3.351 0 50 CGAA C[C@H](COc1ccccc1)NCc1n[nH]c2c1CCCCC2 67695670 OZGJMHTYFHKSKE-CQSZACIVSA-N 299.418 3.236 0 50 CGAA Cc1ocnc1CNC(=O)c1ccccc1CC(C)C 252484522 FYPTWGJUKWHUJF-UHFFFAOYSA-N 272.348 3.112 0 50 CGAA COCc1ccc(NC(=O)c2ccccc2F)cc1 252485361 GSEXAWHKHJRJSK-UHFFFAOYSA-N 259.280 3.224 0 50 CGAA CCn1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1 2763919 BCLCBOMISCHKGG-UHFFFAOYSA-N 299.252 3.054 0 50 CGAA CCn1nccc1C(=O)NCc1ccc(Cl)c(Cl)c1 2762902 CJWVCHSWUOQZJE-UHFFFAOYSA-N 298.173 3.140 0 50 CGAA CCc1cc(C(=O)NCc2ccccc2OC)cs1 2800851 ZFRMWHOUSMDEQS-UHFFFAOYSA-N 275.373 3.249 0 50 CGAA Cc1nc([C@@H](C)N(C)C(=O)NC2CCCC2)c(C)s1 72164669 HQOPOPABUPGSJK-SECBINFHSA-N 281.425 3.405 0 50 CGAA O=C(c1ccc(Cl)cc1F)N1CCC[C@@H]1[C@H]1CCCO1 334346455 VZEQOIZHQMEOJF-ZIAGYGMSSA-N 297.757 3.263 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(Br)cc1N 89194820 XHYBSLDDHZDSCI-UHFFFAOYSA-N 287.157 3.378 0 50 CGAA Cc1ccsc1CCNc1nnc(C2CCC2)o1 95358970 BMYNIHKHUDWZGG-UHFFFAOYSA-N 263.366 3.362 0 50 CGAA CCOC(=O)c1cnc2c(Br)cccc2c1 91692640 GTEFIYMEQZHVDD-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA O=c1c2ccccc2ccn1CC[C@@H](O)c1ccccc1 95360352 UCICEPYUNGBGHG-QGZVFWFLSA-N 279.339 3.125 0 50 CGAA CCOC(=O)c1c(C(F)(F)F)ccnc1Br 238297572 VZCNQAXVUBZRTN-UHFFFAOYSA-N 298.058 3.040 0 50 CGAA CC[C@H](Nc1nc2c(s1)c(C)nn2C)c1nccs1 96179844 YRDMWPSRHWYASI-QMMMGPOBSA-N 293.421 3.358 0 50 CGAA Clc1ccc(Cn2ncnc2CCc2cccnc2)cc1 91691558 FKNRKEQRPOAWQY-UHFFFAOYSA-N 298.777 3.160 0 50 CGAA CO[C@H]1CCN(C(=O)c2ccccc2Nc2ccccc2)C1 267903259 SSZRTWLYVFDZKF-HNNXBMFYSA-N 296.370 3.291 0 50 CGAA O=C(C[C@H]1CC1(F)F)NC1(C2CCCCC2)CC1 534667818 RMCSIDOWIDSXNC-NSHDSACASA-N 257.324 3.261 0 50 CGAA CC[C@H](c1ncnn1Cc1ccc(F)cc1)N1CCCC1 822667808 NJRRGICDCDDIOM-OAHLLOKOSA-N 288.370 3.012 0 50 CGAA Cc1nnc([C@@H](C)NC[C@@H]2[C@@H](c3ccccc3)C2(F)F)o1 1334781266 UWCVZXZWNWFWPQ-OASPWFOLSA-N 293.317 3.078 0 50 CGAA CCN1CCN(C2CCC(C(C)(C)C)CC2)CC1 19637571 PLPGWCCWZVDPJM-UHFFFAOYSA-N 252.446 3.229 0 50 CGAA COc1cc(Br)ccc1[C@H](C)NC(=O)C1CC1 188891927 RDKPGSZTBPVDFG-QMMMGPOBSA-N 298.180 3.045 0 50 CGAA Cc1nocc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 641693731 FYVQLOXXSKXDHH-UHFFFAOYSA-N 294.376 3.081 0 50 CGAA CC(C)O[C@@H]1CCN(C(=O)C2(Cc3ccccc3)CC2)C1 582848231 LTORRHBBXJOJKY-MRXNPFEDSA-N 287.403 3.035 0 50 CGAA O=C(O)C[C@@H]1CCCCN1C(=O)c1ccc(C(F)F)cc1 739636820 OMRHIXNCOMXYDW-LBPRGKRZSA-N 297.301 3.094 0 50 CGAA Cc1cc(NC2CCN(C(=O)N(C)C)CC2)ccc1Cl 655845898 CTXXTTPDDBLVJM-UHFFFAOYSA-N 295.814 3.206 0 50 CGAA COCC1(CNCc2cc(C)cc(C)c2OC)CCC1 1506397295 ASPPHAJQCBNEKU-UHFFFAOYSA-N 277.408 3.218 0 50 CGAA COc1ccc(/C=C(/C(=O)O)c2ccccc2)cc1 330193 NHUQYXSTNXLJIW-RVDMUPIBSA-N 254.285 3.320 0 50 CGAA Cc1cnc(NCCCc2ccccc2F)nc1N(C)C 1529112737 QTHUAVBNHLDEKJ-UHFFFAOYSA-N 288.370 3.035 0 50 CGAA CC[C@H](NCc1ccccc1-n1ccnc1)C1CSC1 1616039351 XTSDCFCDBLWMNG-HNNXBMFYSA-N 287.432 3.104 0 50 CGAA CCCOc1ccc(C(=O)N2CCCC[C@H]2C)cc1 5793633 YGWFDIAZOZFLAX-CYBMUJFWSA-N 261.365 3.490 0 50 CGAA COc1cccc(OCc2noc3cc(OC)ccc23)c1 11853855 ULMWPPFVBYWUKA-UHFFFAOYSA-N 285.299 3.424 0 50 CGAA biogenic CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1OC 2536818 MZLHVKLXPFHWBX-YRNVUSSQSA-N 295.385 3.423 0 50 CGAA Cc1ccc2ncnc(N[C@H](C)CCCC(C)(C)O)c2n1 1857677940 FXWOGDWVAXSEJG-LLVKDONJSA-N 288.395 3.075 0 50 CGAA CCc1cccc(NC(=O)c2conc2C2CC2)c1 225501147 KZFJCIPMEVECKT-UHFFFAOYSA-N 256.305 3.367 0 50 CGAA Cn1cnc(CNCc2ccc(OC3CCCCC3)cc2)c1 808385553 PAIURCUWMBCDCI-UHFFFAOYSA-N 299.418 3.421 0 50 CGAA CCC(CC)CNC(=O)N1CCOc2ccccc2C1 426523266 WQMAXAQPIPHINT-UHFFFAOYSA-N 276.380 3.027 0 50 CGAA CCN1CCN=C1N1CCC[C@H](CCCc2ccccc2)C1 2325842084 NXBDIDULSQAUKN-SFHVURJKSA-N 299.462 3.413 0 50 CGAA C[C@H](O)c1nc2ccccc2n1CCc1ccccc1 237693 HOJAOELPHPNGOZ-ZDUSSCGKSA-N 266.344 3.332 0 50 CGAA Cc1ccc(-c2cc(C(F)(F)F)n3ncnc3n2)cc1 275912 UORICKLUUCHRRV-UHFFFAOYSA-N 278.237 3.119 0 50 CGAA Cc1ccc(C)c(OCC(=O)NCCc2ccccc2)c1 363677 AZAPBSKRRYLSEF-UHFFFAOYSA-N 283.371 3.041 0 50 CGAA O=C([C@H]1C[C@@H]1c1ccccc1)N1CCc2ccccc2C1 461344 UCQKTQXYHINMRV-MSOLQXFVSA-N 277.367 3.375 0 50 CGAA Cc1ccccc1C(=O)OCCN(C)Cc1ccccc1 472832 PBSOUCOTCRAXQN-UHFFFAOYSA-N 283.371 3.284 0 50 CGAA CCn1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)n1 6741910 XEVMEFQMVVMWBQ-UHFFFAOYSA-N 283.253 3.174 0 50 CGAA Cc1ccc(F)cc1NC(=O)NN1[C@H](C)CCC[C@H]1C 225505342 XLJBZTHHQMDMGU-VXGBXAGGSA-N 279.359 3.434 0 50 CGAA Oc1ccccc1CCc1nncn1-c1ccccc1Cl 67723925 JWYBIYWQLKYSNT-UHFFFAOYSA-N 299.761 3.412 0 50 CGAA Cc1n[nH]c(C)c1CCc1nncn1[C@@H](C)c1ccccc1 67955165 UMTIXLZBHZDFOS-AWEZNQCLSA-N 295.390 3.013 0 50 CGAA Cc1cnccc1CNC(=O)NCc1ccc(C2CC2)cc1 252492003 MAVUXTZXSSDUAL-UHFFFAOYSA-N 295.386 3.267 0 50 CGAA CN1CC=C(CN(C(=O)CCC2CCCC2)C2CC2)CC1 67850701 MHWKTWNVIKXEFP-UHFFFAOYSA-N 290.451 3.210 0 50 CGAA CCc1nc(C)sc1CNC(=O)c1cc(C(C)C)on1 67966096 ZJCCLFMMWQFRNC-UHFFFAOYSA-N 293.392 3.055 0 50 CGAA CC(=O)CC[C@@](F)(Cl)C(F)(F)Br 64370217 IPNZTHFBEOLUHV-YFKPBYRVSA-N 267.472 3.248 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(C(=O)c2ccccc2C)c[nH]1 1403974 IADIBTGRJBHBIH-GFCCVEGCSA-N 284.359 3.082 0 50 CGAA COC(=O)c1ccc(COc2ccc(F)cc2Cl)o1 2578440 NWMQOAFAUUOKJW-UHFFFAOYSA-N 284.670 3.438 0 50 CGAA CC[C@H](NC(=O)c1nc2ccccc2[nH]1)c1ncccc1C 216328053 HPGVCWJYQSXZHT-LBPRGKRZSA-N 294.358 3.147 0 50 CGAA Cc1cccc(NC(=O)c2ccc(C(C)C)cn2)n1 253419467 NMKFTQNVUHUDDD-UHFFFAOYSA-N 255.321 3.161 0 50 CGAA CC[C@H](NC(=O)/C=C/CN(C)C)c1ccc(Cl)s1 491887351 SYMYEUBWELREST-PORFMDCZSA-N 286.828 3.087 0 50 CGAA Cc1cc(N[C@@H](C)Cc2cccs2)n2nccc2n1 72427864 CYOKIENASYCMOH-JTQLQIEISA-N 272.377 3.142 0 50 CGAA N[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)CC1 72147391 YQBKOOGLSOLSNN-MRXNPFEDSA-N 294.398 3.307 0 50 CGAA CC(C)N(CCn1ccnc1-c1ccoc1)C(C)C 82115835 RDRZNKWFHCODSH-UHFFFAOYSA-N 261.369 3.262 0 50 CGAA CC(C)(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1 95099913 ALYKOKFCPJUMPB-SNVBAGLBSA-N 272.270 3.292 0 50 CGAA Clc1nc(Cl)c2c3c(sc2n1)COCC3 146679975 HGHUCCFHQKMQEE-UHFFFAOYSA-N 261.133 3.071 0 50 CGAA COc1ccccc1C(=O)C[C@@H]1CC[C@@H](C)C(=O)C1 261361143 QUFKSBBBYGXWMP-VXGBXAGGSA-N 260.333 3.273 0 50 CGAA CC1=CCN(C(=O)c2cccc3cccnc23)CC1 270093442 LAAUGVJPTPLQNL-UHFFFAOYSA-N 252.317 3.027 0 50 CGAA C=C(OCC)c1ccc([N+](=O)[O-])c(Br)c1 394522145 QHABPMYSFCGJLR-UHFFFAOYSA-N 272.098 3.365 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](N)c2ccccc21 950756038 DUXYXFLJKUCGQT-CHWSQXEVSA-N 262.353 3.046 0 50 CGAA Cc1n[nH]cc1CN(C=O)[C@@H](C)c1cccc(C2CC2)c1 1875326043 YPKQXHWCITZUBN-ZDUSSCGKSA-N 283.375 3.315 0 50 CGAA O=C(Cn1cccc1)Nc1ccccc1CN1CCCCC1 952968161 OLDKMZANRFLXIB-UHFFFAOYSA-N 297.402 3.113 0 50 CGAA O[C@H](c1ncn(Cc2cc(Cl)ccc2Cl)n1)C1CC1 1775991113 PSRUPAAYMCDYSS-LBPRGKRZSA-N 298.173 3.077 0 50 CGAA Cc1ncnc(NCc2ccc(CN3CCCC3)cc2)c1C 91755272 HLOSZDNFDGKEHZ-UHFFFAOYSA-N 296.418 3.301 0 50 CGAA C[C@H](C(=O)Nc1ccccc1[C@@H](O)c1ccccn1)C1CC1 408516510 APDMDRIJMMFPCJ-YVEFUNNKSA-N 296.370 3.148 0 50 CGAA Cc1ccc2cc(CNC[C@@H]3CCN(C4CC4)C3)ccc2n1 187640496 GPOZZHBTIXEKMW-INIZCTEOSA-N 295.430 3.117 0 50 CGAA CCc1ccccc1Cc1noc(CC2CCN(C)CC2)n1 585084238 QDELOGUTUUGUGE-UHFFFAOYSA-N 299.418 3.107 0 50 CGAA Cc1ccc(NC(=O)[C@H]2C[C@H]2c2sccc2C)c(O)n1 680402779 VQVJYMSJTZWFHM-MNOVXSKESA-N 288.372 3.208 0 50 CGAA FC(F)(F)c1cccc(OCCO[C@@H]2CCCCO2)n1 193423678 KTNRWGHHJIBIND-GFCCVEGCSA-N 291.269 3.022 0 50 CGAA C[C@H](NC1CSCCSC1)c1cc(F)cc(F)c1 1506400022 GWBAANXIBMYKFS-VIFPVBQESA-N 289.416 3.464 0 50 CGAA Cc1ccc(OCCOc2ccccc2C=O)cc1 2997368 YRGPSIGBTZHCCP-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA c1cc(-n2cc(N[C@H]3CCOCC34CCCC4)cn2)ccn1 1615589406 XQHWVXFPCRBBTP-INIZCTEOSA-N 298.390 3.029 0 50 CGAA CC(C)n1ncc(NC(=O)N[C@H](C)C2CC2)c1C1CC1 1615627582 MVAXMSNIRUNUPJ-SNVBAGLBSA-N 276.384 3.261 0 50 CGAA CNCCCOc1c(C)cc(Cl)cc1Br 5013361 HDDIOOQOJBBCSQ-UHFFFAOYSA-N 292.604 3.399 0 50 CGAA Cc1ccc(N[C@H]2CCCN(CC(C)(C)CO)C2)cc1C 12197469 GVNLBKRCQHJORR-KRWDZBQOSA-N 290.451 3.198 0 50 CGAA O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)C2CC2)c1 14554968 VBRWIZKVBCVHSE-UHFFFAOYSA-N 298.317 3.427 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)[C@H](C2CCCC2)C1 164457866 JQUSMNKYLKCTHR-LBPRGKRZSA-N 267.369 3.003 0 50 CGAA in-vitro COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@H]21 3978470 NSRJSISNDPOJOP-CJNGLKHVSA-N 270.284 3.011 0 50 CGAA biogenic,in-vitro C[C@@H](N)C(=O)N1CCCCC[C@@H]1c1ccc(Cl)cc1 237445625 PPAXEHUQKMYAGL-BXUZGUMPSA-N 280.799 3.131 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CNC(=O)NC[C@H]2CCOC[C@@H]2C)C1 661175265 WVXCITBYLLROMC-ZVDSWSACSA-N 296.455 3.031 0 50 CGAA COc1ccc(NC(=O)c2cnc(O)c3ccccc23)cc1 253536954 UYUCSMHRJZORIU-UHFFFAOYSA-N 294.310 3.201 0 50 CGAA CN(Cc1n[nH]c2c1CCCC2)[C@@H]1CCC(C)(C)C1 1857678407 XQXRACXFCXICQC-GFCCVEGCSA-N 261.413 3.299 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2ccccn2)cc1 303155 AFANPTFKIOASHQ-GFCCVEGCSA-N 254.333 3.135 0 50 CGAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CC1 5471356 LBPYHSPOBBWIMB-NSHDSACASA-N 261.365 3.030 0 50 CGAA COc1cc2c(cc1OC)CN([C@@H]1CC[C@@H](C)C1)CC2 5722106 QEQPVXMSEFTRIW-IUODEOHRSA-N 275.392 3.251 0 50 CGAA CCOc1ccc(NC(=O)N2CCC[C@H](C)C2)cc1 6727117 QBGGJHZZADLAKJ-LBPRGKRZSA-N 262.353 3.349 0 50 CGAA COc1cc(F)c(-c2cccc(CC(=O)O)c2)c(F)c1 313562987 HMICDNDHXVCKFT-UHFFFAOYSA-N 278.254 3.268 0 50 CGAA Cc1oc(-c2cccs2)nc1CN1CCC[C@]1(C)CO 546809232 CIFZOFMIRGREED-OAHLLOKOSA-N 292.404 3.058 0 50 CGAA CCC[C@]1(CC)NC(=S)N(c2cccc(C)c2C)N1 194855 ZMUXAWQIBHCROT-OAHLLOKOSA-N 277.437 3.409 0 50 CGAA COc1ccc([C@H](C)C(=O)Nc2ncc(C)s2)cc1F 2325771203 CLBRAROQKIMHEK-VIFPVBQESA-N 294.351 3.341 0 50 CGAA Cc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1 297085 SOPUGRRPGVPYRW-UHFFFAOYSA-N 261.350 3.222 0 50 CGAA Cc1csc(NC(=O)CCCc2ccccc2)n1 318561 NUWADPCVAUYLDE-UHFFFAOYSA-N 260.362 3.413 0 50 CGAA Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)no1 319214 HBSMTMHIWXMINU-UHFFFAOYSA-N 288.347 3.298 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 397885 RTWTUKRXFFPXMB-GHMZBOCLSA-N 295.766 3.478 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C)c1 397898 OIDLWOZQUQGXCG-CHWSQXEVSA-N 275.348 3.133 0 50 CGAA O=c1cc(-c2ccccc2)[nH]n1-c1ccccc1Cl 465856 SJAFJBFZCXXFAF-UHFFFAOYSA-N 270.719 3.486 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]1c1ccccc1 484219 MTOIKAJNJMTETH-UONOGXRCSA-N 281.311 3.158 0 50 CGAA COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)on1 2465709 XMYPAHSBBFKWKD-UHFFFAOYSA-N 292.722 3.466 0 50 CGAA CC(C)Cc1cc(C(=O)Nc2cccnc2Cl)no1 2465769 QSVLFACOXXLXFV-UHFFFAOYSA-N 279.727 3.174 0 50 CGAA COc1cc(N=c2ccn(-c3ccccc3)[nH]2)cc(OC)c1 2356164580 YIHVKYVCJJTGSY-UHFFFAOYSA-N 295.342 3.055 0 50 CGAA CCn1cc(-c2n[nH]c(=S)n2C)c2ccccc21 4759393 WZVHDLAXSNRQTN-UHFFFAOYSA-N 258.350 3.119 0 50 CGAA COc1ccc(CC(=O)Oc2ccccc2C)cc1 6702782 HPDZAERUTAMUFS-UHFFFAOYSA-N 256.301 3.152 0 50 CGAA Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)no1 7725070 OVBLHPYZLARKOJ-UHFFFAOYSA-N 273.317 3.153 0 50 CGAA COc1ccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)cc1 100584070 NGAZVMWJWWFBFH-MQIPJXDCSA-N 257.333 3.236 0 50 CGAA CC1=C[C@H](C)C[C@H](CN[C@@H]2CCN(c3ccccn3)C2)C1 225640002 YBAIOEPLEZOJGE-BHYGNILZSA-N 285.435 3.242 0 50 CGAA O=c1c2sccc2[nH]c(=S)n1-c1ccccc1 100020603 HTRUBLMPPVBOHG-UHFFFAOYSA-N 260.343 3.110 0 50 CGAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCCC1 60953774 RRGYJXAUWYRXBU-UHFFFAOYSA-N 299.374 3.406 0 50 CGAA C[C@H](Cc1cccc(F)c1)NCc1cn2ccccc2n1 65455901 JJZBWPMPNSVXCH-CYBMUJFWSA-N 283.350 3.194 0 50 CGAA CCn1cc(C(=O)Nc2ccc(OC)c(Cl)c2)c(C)n1 1002632 RLAXLIYEMZCKLM-UHFFFAOYSA-N 293.754 3.126 0 50 CGAA O=C(c1ccc(C(F)(F)F)nc1)N1CCC[C@H]1C1CC1 363384067 FPDVPIVREPULDZ-NSHDSACASA-N 284.281 3.115 0 50 CGAA CC[C@H](C(=O)N1CCOCC2(CCC2)C1)c1ccccc1 363973292 CSTHDKHWEOLWPS-INIZCTEOSA-N 287.403 3.209 0 50 CGAA O=C(Cc1ccsc1)N1CCC(c2ccncc2)CC1 77387044 IGWYJZBUCHUKTQ-UHFFFAOYSA-N 286.400 3.092 0 50 CGAA Cc1cc(N[C@H](C)c2ccsc2)n2nccc2n1 72408824 QCDZTAZQEMHWSX-SNVBAGLBSA-N 258.350 3.272 0 50 CGAA CS(=O)(=O)CCCNc1cccc(-c2cccs2)c1 157574545 AIVXXVHWMNKARF-UHFFFAOYSA-N 295.429 3.262 0 50 CGAA OC[C@@H]1CCN(Cc2ccc(OCc3ccccc3)cc2)C1 336721823 UYPBTUFAKGSPAX-GOSISDBHSA-N 297.398 3.080 0 50 CGAA COCCC[C@H]1CCCCN1Cc1csc(C)n1 77439183 SVGOWQNSDGGQBN-CQSZACIVSA-N 268.426 3.233 0 50 CGAA CC(=O)N[C@H](C)c1ccc(CCc2c(C)n[nH]c2C)cc1 77300312 UUPATSORTFFKDA-LLVKDONJSA-N 285.391 3.009 0 50 CGAA COC(=O)c1cccc(COc2ccc(C(C)=O)cc2)c1 82238028 WMMXUAVVJIGEJW-UHFFFAOYSA-N 284.311 3.255 0 50 CGAA COc1ccc(-c2cncnc2)c2ccc(C)nc12 426382916 LSUMSTLDDPZHLP-UHFFFAOYSA-N 251.289 3.009 0 50 CGAA CNc1ccc(-c2cc(F)cc(C(F)(F)F)c2)nn1 96132096 JNJBXMPNBYPAKU-UHFFFAOYSA-N 271.217 3.343 0 50 CGAA CC1(C)CN(C(=O)c2ccc(F)c(Cl)c2)CC[C@]1(C)O 91724733 IYKMBMUXXLSVPS-HNNXBMFYSA-N 299.773 3.102 0 50 CGAA CCC(C)(C)NS(=O)(=O)c1cc(C)c(C)cc1C 252487580 HXWHBCFEUOBFGD-UHFFFAOYSA-N 269.410 3.079 0 50 CGAA Cc1[nH]ccc1C(=O)N[C@@H](C)c1nc2c(s1)CCCC2 534592632 MURPXPRAGHSMOO-JTQLQIEISA-N 289.404 3.149 0 50 CGAA O=C(O)Cc1cc(OC(F)F)cc(Cl)c1Cl 263625012 WAPCNFRQBLURIW-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA CC(=O)N1c2ccc(Br)cc2C[C@H]1C(C)C 261508557 UOHHKNOUXBVOSR-ZDUSSCGKSA-N 282.181 3.383 0 50 CGAA Cc1ccccc1NC(=O)N[C@H](C)c1c(C)n[nH]c1C 299790420 PKCKGSQJMNLSBO-SNVBAGLBSA-N 272.352 3.218 0 50 CGAA Cc1nccn1C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 670440458 QVAUEQLKRQFIPI-INIZCTEOSA-N 295.430 3.071 0 50 CGAA CCc1ccc(CN2CCC(Oc3ccncc3)CC2)o1 670456418 MCPJIZPROJHJMM-UHFFFAOYSA-N 286.375 3.280 0 50 CGAA Cc1ccc(F)cc1C1(c2nc(-c3cccnn3)no2)CC1 1875298679 JJIFXAOEWFZSRK-UHFFFAOYSA-N 296.305 3.054 0 50 CGAA c1cc(OC[C@@H]2C[N@]2CC2CC2)cc(C2CCOCC2)c1 1875381243 OHZNGKIVSMWNMD-HKUYNNGSSA-N 287.403 3.054 0 50 CGAA CC[C@H](C)NC(=O)N(C)Cc1cccc(SC)c1 952972707 UJUJXZBTDPPBEH-NSHDSACASA-N 266.410 3.348 0 50 CGAA CCCC[S@](=O)c1cccc(Br)c1 74937759 SCAHJFSTKOMTSN-CYBMUJFWSA-N 261.184 3.357 0 50 CGAA in-vitro CC(=O)n1cc(O)c2c(Cl)c(Br)ccc21 100015181 DQYKDYVAYNNRER-UHFFFAOYSA-N 288.528 3.423 0 50 CGAA in-vitro Brc1cnn2cc(-c3ccccc3)cnc12 95803675 MENYADATKVZLPD-UHFFFAOYSA-N 274.121 3.159 0 50 CGAA in-vitro CC[C@H](c1nc(-c2ccc(C)cc2)no1)N1CCCC1=O 585133190 AGMOWNUPIMWDJN-CYBMUJFWSA-N 285.347 3.119 0 50 CGAA Cc1nnc(-c2ccc(C(F)(F)F)cc2CO)s1 665211416 WGARMQPCGYUGKZ-UHFFFAOYSA-N 274.267 3.025 0 50 CGAA CC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1 247778 WESLHZSIZMXVRU-NKSUMMKUSA-N 269.344 3.430 0 50 CGAA CCCn1nc(C)c(NC(=O)c2cccc(C(C)=O)c2)c1C 1529169320 VGCVEVCELAGGPP-UHFFFAOYSA-N 299.374 3.365 0 50 CGAA CC[C@H](OC)c1nnc2n1CC1(CCCCCC1)C2 1800415996 DQZJMNPWXVSDTI-LBPRGKRZSA-N 263.385 3.272 0 50 CGAA Fc1ccc(COc2ccc3c(c2)CCNC3)cc1 145916174 WLKRVRVEWWCOJJ-UHFFFAOYSA-N 257.308 3.050 0 50 CGAA Cc1cc(C)cc(NC(=O)N2CC[C@H](O)C[C@@H]2C2CC2)c1 1772705124 WHKFTCAHULYSNF-JKSUJKDBSA-N 288.391 3.071 0 50 CGAA CC[C@@H]1SCCn2c(CCNc3ccccc3)nnc21 1775984572 ZISVRAIGUZOAGI-ZDUSSCGKSA-N 288.420 3.131 0 50 CGAA CCSc1nc2c([nH]c3ccccc32)c(=O)n1CC 5106428 RMVNKTUQQUFSQQ-UHFFFAOYSA-N 273.361 3.010 0 50 CGAA CCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(C)=O 5598306 IKFUFYQFIKYEGT-NSHDSACASA-N 289.158 3.304 0 50 CGAA Cc1onc(-c2ccc(Br)cc2)c1C(=O)O 13558899 DTWRRPFCWHWFSM-UHFFFAOYSA-N 282.093 3.111 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Oc2cccc(C)c2C)no1 16604855 PZVMUEQGZZOUQK-UHFFFAOYSA-N 288.347 3.396 0 50 CGAA CC(C)(C)c1c[n+](-c2ccccc2)c2n1CCS2 17147570 PHWRZAQSVINBKU-UHFFFAOYSA-N 259.398 3.168 0 50 CGAA CN1CCC(n2ccnc2-c2cccc3[nH]ccc23)CC1 1857698884 MWHILNOEBFEDFP-UHFFFAOYSA-N 280.375 3.298 0 50 CGAA COc1ccccc1[C@H](C)CC(=O)N[C@@H]1CS[C@H](C)C1 408521424 TUCBVFNASKQUBF-UPJWGTAASA-N 293.432 3.199 0 50 CGAA Cc1ccccc1CN1CCC[C@H](N2CCCC2)C1 20999474 LGMVWSVGOQRDIW-KRWDZBQOSA-N 258.409 3.055 0 50 CGAA Cc1cccc(C)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@]2(C)C1=O 100055315 ATJANIVCESAREL-FLTUCWPJSA-N 281.355 3.005 0 50 CGAA O=C(CC1=CCCCC1)Nc1cccc(C(=O)O)c1F 312985181 LSCLDSRYRMOEJC-UHFFFAOYSA-N 277.295 3.353 0 50 CGAA Cc1cc(C)nc(CN(C)[C@H](C)CN2CCCCC2)c1 825148999 YYYBGLWROGHZTC-MRXNPFEDSA-N 275.440 3.005 0 50 CGAA CCOc1ccc(NC(=O)c2ccccc2NC(C)=O)cc1 198465 FHMLUCIPRMQOHI-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA O=C(OCc1ccc(Cl)cc1Cl)c1cnccn1 206327 MZVIDTRUBYBBJY-UHFFFAOYSA-N 283.114 3.140 0 50 CGAA c1ccc(C2OC[C@@H]3OC(c4ccccc4)O[C@H]3CO2)cc1 225085 NZNJTQFQVFJPKJ-VYMRPNJYSA-N 298.338 3.215 0 50 CGAA COc1ccc(OC)c(NC(=O)c2cccc(C)c2)c1 272387 YTCMZASAFMOCKO-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CN1CC=C(CNc2cccc3c2CCCC3)CC1 287875 FECKTPOVZVMFFA-UHFFFAOYSA-N 256.393 3.239 0 50 CGAA COC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 290248 XDUCEEQKAOPMAY-UHFFFAOYSA-N 278.311 3.326 0 50 CGAA Nc1ccc(N2CCCCC2)cc1N1CCCCC1 300173 CHRDROHURUMVLJ-UHFFFAOYSA-N 259.397 3.249 0 50 CGAA CC[C@H](C)c1ccc([C@H](C)NC(=O)CCC(=O)O)cc1 2769962 ABXQLXPCAHMEGS-RYUDHWBXSA-N 277.364 3.242 0 50 CGAA CC[C@H](C)[C@H](N)C(=O)Nc1ccc2ccccc2c1 4899495 CEZPKIGJZWWHJT-NHYWBVRUSA-N 256.349 3.152 0 50 CGAA in-vitro O=C1Nc2ccccc2/C1=C/NC1CCCCCC1 8574669 MODUULIPYUYNGZ-KAMYIIQDSA-N 256.349 3.292 0 50 CGAA CCC(=O)Nc1ccc(N[C@H]2C[C@@H](OC)C23CCC3)cc1 308361922 HFXOTPYWXLNCCR-LSDHHAIUSA-N 288.391 3.405 0 50 CGAA NC(=O)c1cc2c(nc1-c1ccc(F)cc1Cl)CCC2 67675615 MYQJZJKIJGTNFI-UHFFFAOYSA-N 290.725 3.129 0 50 CGAA CCOC(=O)C1CCC(=CC(=O)OC(C)(C)C)CC1 113237319 FCGOUKLXBXEYSH-UHFFFAOYSA-N 268.353 3.008 0 50 CGAA CCCN(Cc1ccccc1F)C(=O)c1ccc[nH]1 67850881 SVNUQFQORNHJTQ-UHFFFAOYSA-N 260.312 3.206 0 50 CGAA CC(C)c1nc(CCNC(=O)c2cccs2)cs1 67867554 VMAYWNWWKSQOCW-UHFFFAOYSA-N 280.418 3.301 0 50 CGAA CCCc1cc(CNC(=O)C[C@H]2CCc3ccccc32)on1 65380504 NUWALEFJTQJDOR-CQSZACIVSA-N 298.386 3.363 0 50 CGAA Cc1ccc(Cl)cc1NC(=S)Nc1cnccn1 17809 RPMIYCLTKQHLCP-UHFFFAOYSA-N 278.768 3.247 0 50 CGAA COC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 170309 UEYWAADYIKXWJI-UHFFFAOYSA-N 298.125 3.339 0 50 CGAA in-vitro CC(C)(C)N1C(=O)CC(=O)C[C@@H]1c1ccc(Cl)cc1 1384658 QJXWLZMEEFVVIH-CYBMUJFWSA-N 279.767 3.371 0 50 CGAA Cc1cc(Cn2ccnc2-c2nc(C(C)C)cs2)on1 71761226 PFCXJKZZBYASII-UHFFFAOYSA-N 288.376 3.475 0 50 CGAA CCN1CCC[C@@H](N2CC[C@H](C3CCCCC3)C2)C1 43053792 JODIUSQJXNIDLQ-DLBZAZTESA-N 264.457 3.373 0 50 CGAA CCCC[C@@H](CO)n1cnc2sc(C)c(CC)c2c1=O 42475797 QCOHXVWHKGLIOU-NSHDSACASA-N 294.420 3.052 0 50 CGAA Cc1ccc2oc(C(=O)NC[C@@H](C)n3ccnc3)c(C)c2c1 77408201 QMTVQDXOBICQMX-GFCCVEGCSA-N 297.358 3.237 0 50 CGAA C[C@H]1CCCCN1c1ccnc(Br)c1 44118664 BVLMHFYRELNCEN-VIFPVBQESA-N 255.159 3.223 0 50 CGAA Cn1c(-c2ccccc2)ccc1-c1nc([C@@H]2CCOC2)no1 96166317 WXECDHSMXHGHNB-CYBMUJFWSA-N 295.342 3.246 0 50 CGAA COc1ccc(-c2ccc(C(N)=O)s2)cc1Cl 96150110 AQFBLTFIIQDAKP-UHFFFAOYSA-N 267.737 3.176 0 50 CGAA CCOC(=O)Cc1cc(Cl)c(F)cc1Cl 260865456 SAQQRNIWNHIUAQ-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA Cn1nc(CN[C@@H]2CCCSC2)c2c(Cl)cccc21 534637745 MCHHGZHIUDRINX-SNVBAGLBSA-N 295.839 3.212 0 50 CGAA CC(C)Cc1ccc(CN(C)C[C@H]2CCOC2)s1 823709245 QMRYJNBOBUTNSR-CYBMUJFWSA-N 267.438 3.415 0 50 CGAA COc1cc(COc2c(C)ccnc2Cl)sn1 585137333 SUTHYWCFPPHWHF-UHFFFAOYSA-N 270.741 3.088 0 50 CGAA Cc1cc([C@H]2CCCCN2Cc2cncc(Cl)c2)n[nH]1 952995206 DPWWYTBDKVXZDG-OAHLLOKOSA-N 290.798 3.494 0 50 CGAA C=CC(=O)N[C@H](c1ccccc1)[C@H]1C[C@@H]1c1ccncc1 1875375951 KFSGNDXVFIQJIB-SOLBZPMBSA-N 278.355 3.229 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1ccc(-c2ccncc2)cc1 1875383787 ASBPUPDEKPQWBX-YLJYHZDGSA-N 282.387 3.468 0 50 CGAA CN1CC[C@@](C)(CNCc2ccc(-c3ccco3)cc2)C1 952976851 MPUURAQZGVBAAA-SFHVURJKSA-N 284.403 3.378 0 50 CGAA CC(C)(C)OC(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 72194147 ZFBQQZRVIMAETR-LBPRGKRZSA-N 299.411 3.365 0 50 CGAA in-vitro C=CC(=O)NC[C@H]1C[C@@]12CCC(C)(C)c1ccccc12 1776000031 WDXKGSVNEHTIAR-ACJLOTCBSA-N 269.388 3.318 0 50 CGAA CC(C)[C@H]1CCc2ccccc2[C@H]1NC(=O)c1cnn(C)c1 170596228 UORAMEOOVIWJOZ-WBVHZDCISA-N 297.402 3.110 0 50 CGAA O=C(OCc1cncs1)c1ccc2ncsc2c1 170600286 LPJIEUYUOZWIHN-UHFFFAOYSA-N 276.342 3.110 0 50 CGAA CC[C@@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(C)cn1 1704338245 OXUXDWVYDDNNJZ-CQSZACIVSA-N 298.390 3.050 0 50 CGAA C[C@H]1CN(C(=O)c2csc3ccccc23)C[C@@H](C)O1 12878867 GIYYZKCPFJACEK-PHIMTYICSA-N 275.373 3.151 0 50 CGAA Cc1nc(-c2ccccc2)sc1-c1ccnc(N)n1 203226283 LCRQCVXZOXSDOG-UHFFFAOYSA-N 268.345 3.158 0 50 CGAA COc1cccc(NC(=O)c2cnc(O)c3ccccc23)c1 253536852 GRBUVHIAVQNFJB-UHFFFAOYSA-N 294.310 3.201 0 50 CGAA C[C@@H]1CCC[C@@H](CCN2C(=O)[C@H]3CCCCN3C2=O)C1 225451709 OYERZLXFBSKAMG-HZSPNIEDSA-N 278.396 3.020 0 50 CGAA C[C@H]1CN(CCc2ccncc2)C[C@@H](c2ccsc2)O1 229947527 LSLFUEBPSFHINK-BBRMVZONSA-N 288.416 3.148 0 50 CGAA C[C@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H](C)O1 23280009 HBQXALIEXUSUCT-QWRGUYRKSA-N 289.297 3.194 0 50 CGAA O=C(NC1CCCCCCCCCCC1)c1nc[nH]n1 139773 NYTZECBCRNATPR-UHFFFAOYSA-N 278.400 3.208 0 50 CGAA CC(C)c1sc(Cl)nc1C(=O)NC12CC3C[C@H]1[C@H]2C3 2325810531 PUCIOIPPIBBDLW-FYTDKGOESA-N 296.823 3.448 0 50 CGAA CO[C@@H]1CCC[C@H](OC(=O)[C@H](C)c2ccccc2F)C1 246295706 VSONTQPCLIHTTQ-UPJWGTAASA-N 280.339 3.430 0 50 CGAA CC(C)C(=O)N(Cc1ccccc1)c1ccccn1 29794 USQHVHOTPALDAI-UHFFFAOYSA-N 254.333 3.271 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(OC)cc1 35665 OQWVYLWBDZCUNV-MRXNPFEDSA-N 285.343 3.491 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1 143406 LTDSQOGEXBLHTH-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 276300 MISZQEKGYDHBHN-UHFFFAOYSA-N 289.762 3.377 0 50 CGAA CCOc1ccc(NCc2ccc3c(c2)OCO3)cc1 570745 SIZIUIANASIDAK-UHFFFAOYSA-N 271.316 3.426 0 50 CGAA O=Cc1ccc(OC(=O)c2cccs2)c(Cl)c1 615708 FPRPADPOKJCINE-UHFFFAOYSA-N 266.705 3.433 0 50 CGAA CC(C)C(=O)Nc1ncc(Cc2ccccc2F)s1 1076322 BIYLHCNDKCVKAS-UHFFFAOYSA-N 278.352 3.468 0 50 CGAA O=C(NCc1cccs1)c1ccccc1Br 473260 HVXCBKMTLDKHKZ-UHFFFAOYSA-N 296.189 3.441 0 50 CGAA CCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 1278270 IKGBPNGSYYHJCN-UHFFFAOYSA-N 282.347 3.169 0 50 CGAA Cc1cc(=NC(=O)C2c3ccccc3-c3ccccc32)[nH]o1 2356139445 XVPOVKBYEUHLMU-UHFFFAOYSA-N 290.322 3.156 0 50 CGAA Cc1ccc(C(=O)NCCCCc2ccccc2)o1 2755397 DLWVLCZWOBMHJN-UHFFFAOYSA-N 257.333 3.341 0 50 CGAA CCCCN(CCCC)S(=O)(=O)c1ccc(OC)cc1 2870814 JQGLNJLHFGBKBL-UHFFFAOYSA-N 299.436 3.286 0 50 CGAA COc1ccccc1NC(=O)[C@H](C)Oc1cccc(C)c1 2881068 AMFBJPUJLIDKHS-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCC[C@@H]21 4990122 VFSCAXGPMNIWEZ-BQFCYCMXSA-N 287.403 3.339 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1cccc(O)c1 55154083 NCSJLZHUZYXYPK-UHFFFAOYSA-N 273.332 3.428 0 50 CGAA C[C@@H](COc1ccccc1)NCCc1nc2ccccc2[nH]1 67723276 AYAQUXBLPUHFGB-AWEZNQCLSA-N 295.386 3.163 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2Cl)cc1 28580375 FTAQOCVZYQXGCH-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@]2(CCCNC2)C1 67741485 DMGPXZCXKVKODZ-QIPRVMPFSA-N 270.420 3.165 0 50 CGAA Cc1ccccc1Cn1cc(NC(=O)c2ccoc2C)cn1 1002248 NDKRSLVFJUQCBA-UHFFFAOYSA-N 295.342 3.394 0 50 CGAA S=C(NCc1ccccc1)Nc1ccc(Cl)cn1 3231837 KTQCRQNGJDDXML-UHFFFAOYSA-N 277.780 3.222 0 50 CGAA Cc1cccc(-c2nccn2[C@H](C)Cn2nc(C)cc2C)n1 71759150 CMFXTLXOYBAGGY-OAHLLOKOSA-N 295.390 3.328 0 50 CGAA O=C(C1CCC(C(F)(F)F)CC1)N1C[C@H]2CCC[C@H]21 334314082 OOIFDXZGADAMTK-RUJICJSRSA-N 275.314 3.366 0 50 CGAA Nc1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 39625756 CCVMBPALCIBOFJ-UHFFFAOYSA-N 289.175 3.151 0 50 CGAA O=C1C[C@H](c2ccccc2)c2cnn(C3CCCC3)c2N1 72117591 KLZAGBUNHXEZST-CQSZACIVSA-N 281.359 3.472 0 50 CGAA Cn1cc(C(=O)N[C@@H]2COC3(CCCC3)C2)c2ccccc21 220210891 DYOMMUXLOZCOHT-ZDUSSCGKSA-N 298.386 3.010 0 50 CGAA Cc1c(CN2CCC[C@@H](N)C2)[nH]c2c(Cl)cccc12 426389283 RDOCXQAMVHDDBX-LLVKDONJSA-N 277.799 3.053 0 50 CGAA CCN(Cc1cnns1)[C@@H](C)c1cccc(OC)c1 289486611 CEJZSEFEPUQHOF-NSHDSACASA-N 277.393 3.130 0 50 CGAA CCOC(=O)CCCCN1Cc2ccccc2O[C@H](C)C1 292472460 RKSDZFVUWYVLCX-CQSZACIVSA-N 291.391 3.003 0 50 CGAA COc1nc2ccccc2cc1-c1nc(C)nc2c1CCC2 426474052 AKBIBCCGMPHJLZ-UHFFFAOYSA-N 291.354 3.498 0 50 CGAA Cc1nc(C)c(C(=O)N2CCC[C@H]2c2ccco2)s1 96162425 ARAPJBFSKNMFAB-NSHDSACASA-N 276.361 3.330 0 50 CGAA CC(C)(C)n1cc(/C=C/c2ncc(Cl)s2)nn1 585135971 KWQSEWLMAYNUCA-SNAWJCMRSA-N 268.773 3.313 0 50 CGAA Cn1cc(NCc2cccnc2O)c(C2CCCCC2)n1 1875284272 UPNBPANOYBTPDR-UHFFFAOYSA-N 286.379 3.181 0 50 CGAA Cc1cc(CN[C@H]2CCc3cc(Cl)ccc3C2)n[nH]1 1875285376 LSCCAQJMNVNZAP-AWEZNQCLSA-N 275.783 3.019 0 50 CGAA C[C@@]1(c2cccc(-c3ccc4c[nH]nc4c3)c2)COC(=O)N1 1875339489 LZJLCRIBYMYZTL-KRWDZBQOSA-N 293.326 3.185 0 50 CGAA C[C@H]1CCC[C@@H]1n1cc(-c2ccc3c[nH]nc3c2)nn1 1875324761 MAFZNTCQLGHKTL-BONVTDFDSA-N 267.336 3.183 0 50 CGAA CC(C)c1nnsc1CN1CCOc2ccccc2C1 244852890 VBDHSYOMQJTWAI-UHFFFAOYSA-N 289.404 3.056 0 50 CGAA Cc1nc(C)c(CNCc2cccc3occc23)o1 888100607 SEMXNIVDJZFBLL-UHFFFAOYSA-N 256.305 3.327 0 50 CGAA Cc1nc(CNc2nc(C3CCCC3)ns2)[nH]c1C 1337969200 CKCAKQMZHJKNPE-UHFFFAOYSA-N 277.397 3.148 0 50 CGAA CC(C)(C)n1ncc(N2CCC[C@@H]2C2CC2)c(Cl)c1=O 1339573617 BGUHNQBRXTYJAP-LLVKDONJSA-N 295.814 3.031 0 50 CGAA COc1cc(C)cc2c(Br)ccnc12 85386376 CEPOUEDXZAXQQG-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA in-vitro Fc1ccc2c(C3CCN(c4ncccn4)CC3)c[nH]c2c1 301225865 BOHYSIMWQWKXHD-UHFFFAOYSA-N 296.349 3.481 0 50 CGAA C[C@H](CC1CC1)Nc1ccccc1N1CCC(O)CC1 170087440 IGSJZUKMKHFZML-CYBMUJFWSA-N 274.408 3.248 0 50 CGAA CO[C@H](C)CNc1cc(NC(=O)C(C)C)ccc1C 170613203 QTNTTWNRGQJOII-GFCCVEGCSA-N 264.369 3.036 0 50 CGAA CCOC(=O)[C@@H](C)[C@@H](C)NCc1cccn1CCC(C)C 170601615 LDHXRXKGOUSNLR-LSDHHAIUSA-N 294.439 3.212 0 50 CGAA C[C@H](C(=O)N1CCCCCC1)N1CCCC(C)(C)CC1 170639838 PPZAAINAXUHDBQ-OAHLLOKOSA-N 280.456 3.290 0 50 CGAA Cc1nn2c(nc1=O)-c1ccccc1N[C@@H]2C1CCCCC1 170614843 VCGQAHUPFFWULZ-HNNXBMFYSA-N 296.374 3.118 0 50 CGAA CN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CCCC[C@H]1O 72115922 GTRNCAUWVKPZCA-CHWSQXEVSA-N 282.771 3.107 0 50 CGAA Cc1cccc2c1O[C@@H](C(=O)Nc1cc(C3CC3)ccn1)C2 582044238 GRPHCOZGIGRCKN-OAHLLOKOSA-N 294.354 3.210 0 50 CGAA Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)Cc3cnc(C)o3)C2)cc1 640237542 NLJAXVNMXXDIPG-CZUORRHYSA-N 298.386 3.239 0 50 CGAA Fc1cccc2c1CCN2Cc1n[nH]c2ccccc12 680876481 QKKYEUPLNWFCCV-UHFFFAOYSA-N 267.307 3.265 0 50 CGAA COc1ccc(CNCc2sccc2Cl)cc1O 193075312 UUKPPDKCVXGVGW-UHFFFAOYSA-N 283.780 3.406 0 50 CGAA COc1ccc([C@H](NCc2cc[nH]n2)C(C)C)c(F)c1 569956941 IRKHJFWVKJWISI-OAHLLOKOSA-N 277.343 3.044 0 50 CGAA Cc1nc(Cl)c2cc(Br)ccc2n1 21953404 RKYJNZAWEQIQOF-UHFFFAOYSA-N 257.518 3.354 0 50 CGAA in-vitro O=C(O)CN[C@H](c1ccc(Cl)cc1)C1CCCC1 263562641 CVJXDDPDIWPXFR-AWEZNQCLSA-N 267.756 3.246 0 50 CGAA C[C@@H]1Cc2cc(-n3ccnc3-c3cccnc3)ccc2O1 1772819319 IWGXBUDASXLYRT-GFCCVEGCSA-N 277.327 3.258 0 50 CGAA CN(CC1CCC1)c1noc(-c2ccccc2)c1C(=O)O 1772702055 DFMQVGJNHOKZBM-UHFFFAOYSA-N 286.331 3.276 0 50 CGAA C[C@@]1(C2CC2)Cc2nnc(CCc3ccccc3)n2C1 1772816655 RNUJPJZTBFCWOU-QGZVFWFLSA-N 267.376 3.036 0 50 CGAA Cc1cc(CN(C)C(=O)[C@H]2CCc3ccccc32)ccn1 1857686779 HGRGAXWFGYZNHP-KRWDZBQOSA-N 280.371 3.078 0 50 CGAA Cc1ccc(C(=O)C[C@H]2OC(=O)c3ccccc32)o1 8980315 RLDZQMQPPPOPHG-CQSZACIVSA-N 256.257 3.073 0 50 CGAA CCc1ccc(CN2CCC(N3CCCC3)CC2)cc1 2734931 GPPSIDWCTTVRGC-UHFFFAOYSA-N 272.436 3.309 0 50 CGAA Cc1ccc(C(=O)N2CCCC[C@@H]2C)c(F)c1F 2854729 BZKPXPZLGDZELL-JTQLQIEISA-N 253.292 3.288 0 50 CGAA O=C1C[C@@H](c2ccsc2)c2c(c3ccccc3[nH]c2=O)O1 4387112 SKXWGYNRSKWBLV-NSHDSACASA-N 297.335 3.031 0 50 CGAA COc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 102564 KWPXCJFBOQAEHB-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA Cc1cc(C)n(C(=O)CCC(=O)Nc2ccc(C)c(C)c2)n1 142036 DUQCFFMUAPJECI-UHFFFAOYSA-N 299.374 3.176 0 50 CGAA COc1ccc([C@H](CC(=O)O)[C@H]2CCOC(C)(C)C2)cc1 209066 TXLJOEPPAWCDRL-ZFWWWQNUSA-N 292.375 3.459 0 50 CGAA biogenic Cc1cc(C)n(C[C@H](O)COc2cccc3ccccc23)n1 282925 PJHGLYDDJINGQV-INIZCTEOSA-N 296.370 3.093 0 50 CGAA CC(C)CCNC(=O)Cc1ccc(Br)cc1 457219 WLKOIAWTFZCGMT-UHFFFAOYSA-N 284.197 3.154 0 50 CGAA O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1 463168 GNNVSZXNBWAGNG-UHFFFAOYSA-N 294.354 3.175 0 50 CGAA CCOCCC(=O)N(Cc1ccccc1)c1ccccn1 4758182 SPZCCCHGPISQHK-UHFFFAOYSA-N 284.359 3.041 0 50 CGAA CCOc1ccccc1NC(=O)CCOc1ccccc1 4841338 IALWAGRPUIDMRW-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA Cc1[nH]c2ccc(-c3n[nH]c(=S)n3C)cc2c1C 6558626 WMEAOFQKCCTHIO-UHFFFAOYSA-N 258.350 3.243 0 50 CGAA COc1cccc2cc(C(=O)N3CCC(C)CC3)oc12 6747145 BXYHEYCWQGVZSY-UHFFFAOYSA-N 273.332 3.314 0 50 CGAA Cc1ccccc1NC(=O)[C@@H](C)NC(=O)c1ccccc1C 20276219 MUPOLDPFLYMOIN-CQSZACIVSA-N 296.370 3.060 0 50 CGAA C[C@H](C(=O)O)c1cccc(C(=O)c2cccs2)c1 28711079 OKKUZOASBYWBPX-VIFPVBQESA-N 260.314 3.167 0 50 CGAA C/C=C(\C)CN1CCC(OCc2cccnc2)CC1 65404006 RMWLTYFWWAMPGS-LZWSPWQCSA-N 260.381 3.029 0 50 CGAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)C1CCCCC1 141849224 IUKIKGAICKWMEB-SNVBAGLBSA-N 255.358 3.049 0 50 CGAA Cc1cc(C)n(-c2cc(Cl)ccc2-c2cnc(N)nc2)n1 67841224 NGWKTFPNHCPCRI-UHFFFAOYSA-N 299.765 3.182 0 50 CGAA CC(=O)NCc1ccc(-c2c(C)ccc3ncccc23)nc1 216268982 QDKNZZQMAPOJFN-UHFFFAOYSA-N 291.354 3.241 0 50 CGAA CCO[C@H](C)c1ccc(-c2cc(CO)ccn2)cc1 65461505 JWXDYCKTAZKQPW-GFCCVEGCSA-N 257.333 3.338 0 50 CGAA O=C(Nc1cccc2ccccc12)N1CCN2CCC[C@H]2C1 215130 OUODWPKDKDIYEI-HNNXBMFYSA-N 295.386 3.152 0 50 CGAA Cc1cncc(CN2CC[C@H](n3ncc4ccccc43)C2)c1 253431066 ZIDVCOMOLBXBGB-KRWDZBQOSA-N 292.386 3.187 0 50 CGAA CCCC[C@@]1(C(=O)O)CC(C)=C(C)C[C@H]1C(=O)O 5009706 MUJBLAUONXKVPM-SMDDNHRTSA-N 254.326 3.079 0 50 CGAA Cc1cc(F)ccc1Cc1nn2c(C3CC3)nnc2s1 71768024 WBQWOTHCKCNIJR-UHFFFAOYSA-N 288.351 3.102 0 50 CGAA CN(Cc1cccc2ncccc12)C(=O)[C@]1(C)CCCCO1 77485994 AVRQJMGENIOACH-SFHVURJKSA-N 298.386 3.152 0 50 CGAA C[C@H](Nc1nc(C(C)(C)C)nc2c1cnn2C)c1ccco1 72161311 ULPGKQGVGNVTNS-JTQLQIEISA-N 299.378 3.427 0 50 CGAA CCC[C@H]1c2[nH]cnc2CCN1CCc1ccccc1 71760237 LCFKEAKMIMUGHO-INIZCTEOSA-N 269.392 3.352 0 50 CGAA CC1(CNC(=O)c2cccc(-c3ccccc3)c2)COC1 216132847 HJLPFCXYRZRXCO-UHFFFAOYSA-N 281.355 3.120 0 50 CGAA O=C(Cc1cccs1)N1CCC[C@@H]1c1ccccn1 72477230 ZFAVSGRGCNZYGE-CQSZACIVSA-N 272.373 3.049 0 50 CGAA FC(F)(F)c1ccnc(NCc2ccsc2)n1 70262571 DDGUMWQKWDWZLG-UHFFFAOYSA-N 259.256 3.169 0 50 CGAA COC(=O)c1c(Cl)ccc(OC(F)F)c1Cl 263623173 FJCBJJYHTBPXFU-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA NC[C@H]1Cc2c(ccc3cc(-c4cccnc4)ccc23)O1 299769520 SDQUJKHLOJUSAT-OAHLLOKOSA-N 276.339 3.164 0 50 CGAA C[C@@H](c1noc(-c2c[nH]nc2-c2cccnc2)n1)C1(C)CC1 1875285956 IDLQDXUJQYZCOG-JTQLQIEISA-N 295.346 3.425 0 50 CGAA C=CC(=O)Nc1ccc(N2CCc3sccc3C2)cc1 1335860944 YJHMAKFHKRHUKN-UHFFFAOYSA-N 284.384 3.435 0 50 CGAA c1ccc(CN2CCC(N[C@H]3C[C@@H]4CCCC[C@@H]43)CC2)nc1 1775984825 LEZOGHFSLPDNJD-SNRMKQJTSA-N 299.462 3.214 0 50 CGAA CC(C)n1ccnc1C(=O)N1CCC[C@H]1C1CCCC1 1597070684 MUOIOVSVERDNFH-AWEZNQCLSA-N 275.396 3.259 0 50 CGAA COC(=O)CCCCC(=O)N1CC[C@H](C)c2ccccc21 275215396 CHTVXEWJCSLCMV-ZDUSSCGKSA-N 289.375 3.260 0 50 CGAA Cc1cscc1C(=O)N1CC[C@@]2(C1)OCc1ccccc12 186903027 ZVXPPALUAWALPH-KRWDZBQOSA-N 299.395 3.328 0 50 CGAA Cc1occc1CN(C)C(=O)Nc1ccn(C(C)C)n1 280511583 NFSNHQYCNRQOIR-UHFFFAOYSA-N 276.340 3.029 0 50 CGAA CC1(C)CC[C@@H](N2CCC(c3ccncn3)CC2)C1 425484759 WAPQLRNUTXDDOW-CQSZACIVSA-N 259.397 3.235 0 50 CGAA C1=C(CCNC2CSCCSC2)CCCC1 1506417371 HQYVSJXDOKVAIV-UHFFFAOYSA-N 257.468 3.315 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(C(=O)Nc1ccccc1)C2 1704301001 FQMHPUCWGJQUDW-NVXWUHKLSA-N 288.391 3.500 0 50 CGAA Cc1nc(C)c(-c2nnc3n2-c2ccccc2SC3)o1 1775978760 ICLPXNUIZJYLIG-UHFFFAOYSA-N 284.344 3.145 0 50 CGAA CNC(=O)c1cccc(-c2cc(Cl)c(O)cc2C)c1 1772707213 LWKPXTUUIBIBPB-UHFFFAOYSA-N 275.735 3.381 0 50 CGAA Cc1nnc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)s1 1775976756 PJISYLMWMWEMDH-QWRGUYRKSA-N 293.779 3.242 0 50 CGAA CCOc1ccccc1C=Cc1nc(C)cc(O)n1 1857529853 KNHGJFKECVYYKF-UHFFFAOYSA-N 256.305 3.060 0 50 CGAA Cc1ccc(OC(C)(C)C(=O)Nc2cc(C)on2)cc1 16605591 OMSMAXYTQRBCPA-UHFFFAOYSA-N 274.320 3.088 0 50 CGAA CC(C)=CCC[C@H](C)NC[C@@H]1CCCN(C(=O)C2CC2)C1 19742852 FFIUTWVRDQDEDC-HOTGVXAUSA-N 292.467 3.360 0 50 CGAA O=C(CCC1CCCC1)N1CCN(C2CCCCC2)CC1 19789493 RLKPYWIBOZPCRV-UHFFFAOYSA-N 292.467 3.434 0 50 CGAA CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccsc1 1857728861 PEXSPASWTHZFEY-SQWLQELKSA-N 293.432 3.444 0 50 CGAA CC(C)(c1ccccc1)n1nnc(-c2ccccc2)n1 1111187 IRWNVNYVNZBWDD-UHFFFAOYSA-N 264.332 3.124 0 50 CGAA in-vitro COc1cccc(CNCCc2cccc(F)c2)c1 19720905 UJLUPYVPXITEGK-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA O=Cc1ccc(C(F)(F)F)cc1Br 33608526 CUKSTNNYAHZPRM-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro O=C(Nc1ccc(Cl)cc1F)c1cccnc1 376430 YOOGHKNYQUXHPK-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCNC1 67754709 HZXZEMMLQNMELL-BHMZLHOFSA-N 273.376 3.023 0 50 CGAA Cc1cc(/C=C2/SC(=O)NC2=O)ccc1C1CC1 2325767045 NIDJJQCYZKPDEH-KPKJPENVSA-N 259.330 3.196 0 50 CGAA O=C(NCCN1CCCCC1)Nc1cccc2ccccc12 124866 HRLTXTHLGGUTHM-UHFFFAOYSA-N 297.402 3.447 0 50 CGAA CCc1nc2ccccc2c(NC(=O)CN2CCCC2)c1C 190340 DDLZYPPKZQDNIF-UHFFFAOYSA-N 297.402 3.140 0 50 CGAA COc1ccc(CNC(=O)c2cccc(Cl)c2)cc1 258573 CTYVZBQPHIICRH-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA biogenic O=C1C[C@@H](c2ccccc2)CN1C(=O)c1ccc(Cl)cc1 264376 CIUNXYBZKHLZTG-CQSZACIVSA-N 299.757 3.496 0 50 CGAA CCCN(CCO)Cc1cccc(Cl)c1Cl 279033 WUPGCIGXKGFKQZ-UHFFFAOYSA-N 262.180 3.198 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1OC 438042 HMIZSDFZFDTKOG-OAHLLOKOSA-N 285.343 3.491 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1 444992 CSAVRAYPCFIKJD-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC 476736 XVNIXHLFSZPRSR-UHFFFAOYSA-N 266.297 3.132 0 50 CGAA CCOCCCNc1c2ccccc2nc2c1c(C)nn2C 2506209 BURBCZARAUSWDS-UHFFFAOYSA-N 298.390 3.268 0 50 CGAA O=C(Cc1ccccc1)NCCSCc1ccccc1 2985127 GNZFKPRTACAROG-UHFFFAOYSA-N 285.412 3.279 0 50 CGAA Nc1nc(=S)[nH]c2sc3c(c12)CCCCC3 3886247 JHPRORLRWKGJAY-UHFFFAOYSA-N 251.380 3.205 0 50 CGAA CCO[C@]1(c2ccccc2)OC(=O)c2ccccc21 4117614 JQZBOVHGDKJGOU-MRXNPFEDSA-N 254.285 3.095 0 50 CGAA Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1 4810596 QODNQZNHVDPYPL-UHFFFAOYSA-N 252.745 3.441 0 50 CGAA Cc1ccccc1[C@]1(CC(=O)O)CCOC(C)(C)C1 6697138 FEWSPNWWSCIPBX-INIZCTEOSA-N 262.349 3.297 0 50 CGAA Cc1cc(NC(=O)[C@H](C)Oc2ccccc2Cl)no1 9216992 ZQRHWIXFWODSMZ-VIFPVBQESA-N 280.711 3.042 0 50 CGAA Cc1ccc(C(C)(C)C[C@@H](C)N(C)CCN(C)C)o1 22077792 OGSKKQXDSUHHIK-CYBMUJFWSA-N 266.429 3.138 0 50 CGAA Cc1nn(-c2ccncc2)c(C)c1-c1ccccc1O 65468607 RMIBEWXKASEEKZ-UHFFFAOYSA-N 265.316 3.257 0 50 CGAA COc1cccc(NC(=O)Cc2cc(C)ccc2C)c1 10701014 MKIMDRIGXQGOMA-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA COc1c(C)cc(-c2csc(C(N)=O)c2)cc1C 67650063 YTQWTWULGVNZRQ-UHFFFAOYSA-N 261.346 3.139 0 50 CGAA C[C@@H](O)c1ccc(-c2cccc(CN3CCOCC3)c2)cc1 67833920 GUZFCSFKXAYADU-OAHLLOKOSA-N 297.398 3.239 0 50 CGAA C/C(=C\c1ccccc1)CN(C)C(=O)Cc1ncccc1F 473223111 VTXJQFHKYHZAHW-SDNWHVSQSA-N 298.361 3.325 0 50 CGAA CNC(=O)Cc1ccc(-c2ccc([C@@H](C)OC)cc2)cc1 67741977 RIQBBCAFDRHIIF-CYBMUJFWSA-N 283.371 3.350 0 50 CGAA CCC1=NO[C@H](CNC(=O)c2cc3cc(C)ccc3o2)C1 65435365 XPQSVWJJDRLJJN-ZDUSSCGKSA-N 286.331 3.026 0 50 CGAA C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)C(=O)O 4014024 ISOQJJOYRSTBHZ-SNVBAGLBSA-N 260.264 3.345 0 50 CGAA O=C1CS[C@H]2c3ccccc3C(=O)N2Cc2ccccc21 4108930 JNKFQKAWVSLQCN-KRWDZBQOSA-N 295.363 3.271 0 50 CGAA CC(C)c1cncnc1-c1ccnc2c1ccn2C 77340280 XPTFWJDTSOICGX-UHFFFAOYSA-N 252.321 3.154 0 50 CGAA CCCCc1ccc(CN2CCN(C)[C@H](C)C2)s1 216519071 PNUSLUNKRALEHO-CYBMUJFWSA-N 266.454 3.227 0 50 CGAA N[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1 38264671 LGSNQVMIVAHETM-MSOLQXFVSA-N 266.388 3.003 0 50 CGAA OC[C@]1(F)CCN(Cc2ccc(-c3ccsc3)cc2)C1 338629557 ZFGKFGDUNSEFRZ-INIZCTEOSA-N 291.391 3.321 0 50 CGAA Cc1[nH]nc(C(F)F)c1NC(=O)C1[C@H]2CCCC[C@H]12 136983304 JFURAVJKPICIEV-YUMQZZPRSA-N 269.295 3.030 0 50 CGAA CC(=O)c1cccc2sc(Br)nc12 221282958 DLIXQHNFUXSBQP-UHFFFAOYSA-N 256.124 3.261 0 50 CGAA O=C(O)CC[C@@H]1CCCCN1Cc1cccc2[nH]ccc12 97679784 NICDWKALXHPEBK-AWEZNQCLSA-N 286.375 3.387 0 50 CGAA CC[C@H](c1ccccn1)N(C)C(=O)c1ccc(COC)o1 96137202 TZXBIQQQNZYUNN-CQSZACIVSA-N 288.347 3.044 0 50 CGAA CN[C@@H](COc1cc(Cl)cc(Cl)c1)C1CC1 95627547 GIPHGARBJRUKSM-LBPRGKRZSA-N 260.164 3.370 0 50 CGAA Cc1ccnc([C@@H](NC(=O)c2cccn2C2CC2)C2CC2)c1 534590108 WBTTYAPAVQYUFR-KRWDZBQOSA-N 295.386 3.408 0 50 CGAA CCSc1ccccc1NC(=O)c1cc(CC)nn1C 823426741 UXMYXJRNCBJPDF-UHFFFAOYSA-N 289.404 3.347 0 50 CGAA C[C@H]([C@H]1Cc2ccccc21)N(C)C(=O)COC1CCCC1 1875268165 CHUQXAQGPNCLRQ-CXAGYDPISA-N 287.403 3.132 0 50 CGAA O=C(c1cncc2[nH]ccc12)N(Cc1ccsc1)C1CC1 1875270034 QSNZBURCCLITCY-UHFFFAOYSA-N 297.383 3.429 0 50 CGAA O[C@H]1CCC12CN(C(c1ccccc1)c1ccccc1)C2 74938391 JMBMIGJCORKXEN-KRWDZBQOSA-N 279.383 3.233 0 50 CGAA in-vitro CC(C)(C)OC(=O)NCc1c(Cl)ccc2nccn12 78494457 ZPLYIKUZAWDDQP-UHFFFAOYSA-N 281.743 3.012 0 50 CGAA in-vitro O=C(OCc1ccccc1F)[C@@H]1CCCN1C1CCCC1 170609448 CUHDTNVLUVLMKZ-INIZCTEOSA-N 291.366 3.276 0 50 CGAA COc1ccccc1CNc1cc(CO)ccc1C 252571341 XVTCRKWWGLCLQX-UHFFFAOYSA-N 257.333 3.108 0 50 CGAA O=C1[C@H]2CCCCC2=NN1c1ccc(OC(F)F)cc1 634602583 WCBVLHUXKSLXRM-NSHDSACASA-N 280.274 3.181 0 50 CGAA CC1=C(C(=O)Nc2cc(-n3cccn3)ccc2C)CCCO1 191442198 OCAQGOMHXYSBRH-UHFFFAOYSA-N 297.358 3.204 0 50 CGAA O=C(Nc1cnn2ccccc12)C1(C(F)F)CCCC1 585128559 FODUEEAKYPTOFZ-UHFFFAOYSA-N 279.290 3.098 0 50 CGAA CCCN(C(=O)/C=C/c1ccccc1)[C@H]1CCCC[C@@H]1O 211612350 PUGMEWZSEKJYCF-CPQFKCLQSA-N 287.403 3.242 0 50 CGAA COC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1 476965 BCZCAVKOCOHUKH-MDZDMXLPSA-N 285.299 3.027 0 50 CGAA CCCC(=O)Nc1cccc(C(=O)N2CCCCC2)c1 14567882 QIENKYCHEGKOMQ-UHFFFAOYSA-N 274.364 3.051 0 50 CGAA COc1ccc(C)cc1NC(=O)CCOc1ccccc1 15082413 DIKCBRPJYNSPNC-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA O=C1CC2(CCCCC2)C(=O)N1CC=Cc1ccccc1 1857533325 UEXGEKBSMMVBLJ-UHFFFAOYSA-N 283.371 3.409 0 50 CGAA CCN1CC[C@H](n2ccnc2-c2c(F)ccc(C)c2F)C1 1857731035 IGWWUHHUKRJFTL-LBPRGKRZSA-N 291.345 3.403 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)NCc1ccco1 339713 DBOUUDJQSHPLQB-UHFFFAOYSA-N 282.299 3.173 0 50 CGAA Fc1ccc(OC(F)(F)F)cc1Br 2578020 VVVFPEJORKPEST-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA in-vitro COC[C@@H]1CCCN(C(=O)c2ccoc2C(C)C)CC1 457072174 ZAZQOURTBMSHMB-CYBMUJFWSA-N 279.380 3.292 0 50 CGAA CC1(C)CC[C@@H](N2CCN(c3ccc(Cl)cn3)CC2)C1 1258606663 AIPFEXBUUSOVIP-CQSZACIVSA-N 293.842 3.436 0 50 CGAA Cc1ccccc1NC(=O)C(=O)c1cn(C)c2ccccc12 2877688 CVLWSTFHJOLTMI-UHFFFAOYSA-N 292.338 3.308 0 50 CGAA COc1ccc(-c2cc3ccccc3oc2=O)cc1 58051 LDECIIDIVZISJV-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic CCc1cc2c(-n3nc(C)cc3C)ncnc2s1 198594 QQRSNPAHELACHW-UHFFFAOYSA-N 258.350 3.056 0 50 CGAA CC(=O)c1ccc(N2CCN([C@H]3CC[C@@H](C)C3)CC2)cc1 216048 NTYODQYQJPKUBJ-KDOFPFPSSA-N 286.419 3.200 0 50 CGAA O=C(Cc1c(F)cccc1Cl)c1ccc(O)cc1O 307802 ZDTYYXLZABVGDD-UHFFFAOYSA-N 280.682 3.316 0 50 CGAA O=C(CSC1=NCCS1)Nc1ccccc1Cl 417578 YEXYXLHQQKCHLI-UHFFFAOYSA-N 286.809 3.115 0 50 CGAA Cc1cccc(OCCn2cnc3ccccc32)c1 572576 HHXSTZSRZFEUPO-UHFFFAOYSA-N 252.317 3.424 0 50 CGAA CC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1 615323 QQHYLSZLIKBEKT-UHFFFAOYSA-N 286.356 3.312 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCc2ccncc2)cc1 618016 RWOGIDWBQDVQMT-CYBMUJFWSA-N 286.400 3.187 0 50 CGAA CC(C)c1ccc(CNC(=O)C(=O)Nc2ccccc2)cc1 2996249 CSPQLDZHXLYGTK-UHFFFAOYSA-N 296.370 3.065 0 50 CGAA O=C(Cn1ccc2ccccc21)NCCc1ccccc1 4676534 VLRMJMFNDNLGSO-UHFFFAOYSA-N 278.355 3.000 0 50 CGAA C[C@@H](O)CNc1nc2ccccc2nc1-c1ccccc1 6743731 XIQNSIJKQLDSNC-GFCCVEGCSA-N 279.343 3.090 0 50 CGAA CC(C)Oc1ccc(-c2cccc(F)c2C(N)=O)cc1 67821464 UJJHKSQUHOCFQN-UHFFFAOYSA-N 273.307 3.379 0 50 CGAA CC(C)(NC1CCNCC1)c1cccc2ccccc12 67540561 LJYIHSHGRAVLQZ-UHFFFAOYSA-N 268.404 3.417 0 50 CGAA Cc1cc2c(c(-c3ccc(F)cc3F)c1)O[C@H](CN)C2 67955180 ZARDOWQPVOKLGF-LBPRGKRZSA-N 275.298 3.202 0 50 CGAA COc1ccc2[nH]c(CN[C@H](C)CC(C)(C)OC)cc2c1 65397780 ZXQRJTRZFPAZIF-GFCCVEGCSA-N 290.407 3.470 0 50 CGAA Cc1cnc(C)c(NCC2(c3ccccc3)CCOCC2)n1 302229517 RKJLSLQEJVQKPT-UHFFFAOYSA-N 297.402 3.254 0 50 CGAA CCOC(=O)C(C)(C)c1csc(-c2ccoc2)n1 123936277 HXZSYBWKYFURGI-UHFFFAOYSA-N 265.334 3.244 0 50 CGAA COC1(C)CN(Cc2cc(C)c(C)cc2OC(F)F)C1 253428769 DYIDLPRWELBNOA-UHFFFAOYSA-N 285.334 3.126 0 50 CGAA CC[C@@H]1CCC[C@H](CN2CCOC[C@@H]2[C@H]2CCCC2=O)C1 242191323 XEODZTCLBLILDT-YYIAUSFCSA-N 293.451 3.273 0 50 CGAA CC[C@H](NC(=O)c1ccc2oc(O)nc2c1)C1CCCC1 456658818 LKBFRGACWZCWEV-LBPRGKRZSA-N 288.347 3.232 0 50 CGAA C[C@@H](NCc1nccs1)c1nc(C2CCCC2)no1 173857711 BINYDVOEPOHXSN-SECBINFHSA-N 278.381 3.035 0 50 CGAA CCn1nc(C)nc1-c1ccc(OC)c2nc(C)ccc12 426485988 RJBZEASTFJVQQW-UHFFFAOYSA-N 282.347 3.139 0 50 CGAA COc1cccc([C@H]2CCCCN2Cc2cnc[nH]2)c1 97655545 KCCNYYXHOUYPEX-MRXNPFEDSA-N 271.364 3.146 0 50 CGAA c1ccc2[nH]c([C@H]3CCCN(C[C@H]4CCCCO4)C3)nc2c1 245339319 RXVGRERLHAGWCA-LSDHHAIUSA-N 299.418 3.311 0 50 CGAA C[C@H](c1ccc(-c2ccncc2F)cc1)N1CCOCC1 534666997 HTXJHOGHMWOIIK-CYBMUJFWSA-N 286.350 3.281 0 50 CGAA Cc1[nH]ccc1C(=O)N[C@H](C)c1nc2c(s1)CCCC2 534592633 MURPXPRAGHSMOO-SNVBAGLBSA-N 289.404 3.149 0 50 CGAA CCCC[C@H](NC(=O)c1cc(O)cc(C)n1)c1cccnc1 299788423 RYDGUWRMQLEOAU-HNNXBMFYSA-N 299.374 3.152 0 50 CGAA CCc1nc(NC2=NC(C)=CC(C)(C)N2)nc2ccccc12 575443448 ATPUUOANQNDAKB-UHFFFAOYSA-N 295.390 3.246 0 50 CGAA CSCCc1ncnn1-c1cccc(Cl)c1C 670470089 SITCQWCNNWXQSW-UHFFFAOYSA-N 267.785 3.135 0 50 CGAA CC(C)c1ccc(-c2ccc(OC[C@@H](O)CN)cc2)cc1 863678219 ZUDDNXIRQOATNP-KRWDZBQOSA-N 285.387 3.175 0 50 CGAA Oc1cc(C2CCOCC2)nc(-c2cc3ccccc3o2)n1 1875280626 CYOIBTUDOHADIJ-UHFFFAOYSA-N 296.326 3.489 0 50 CGAA Cc1ccc2c(C(=O)N3[C@@H](C)CC[C@@H]3C)c[nH]c2c1 1875293114 CPMWPFVUWZDXBF-RYUDHWBXSA-N 256.349 3.489 0 50 CGAA COCC1(CNC(=O)N[C@@H](C)c2ccc(F)cc2)CCC1 952861718 JBZGLYPMGNVGTA-LBPRGKRZSA-N 294.370 3.003 0 50 CGAA C[C@@H](c1cc2ccccc2o1)N(C)Cc1cc(C(=O)O)n[nH]1 1331946813 INASABCIAIEEJX-JTQLQIEISA-N 299.330 3.047 0 50 CGAA Clc1ccc2nc(N3Cc4cccnc4C3)cnc2c1 1472809722 YAHSDITVBAQODX-UHFFFAOYSA-N 282.734 3.198 0 50 CGAA Cc1cccc(CN2CCN(C3CCCC3)CC2)c1 19789408 IJYLRRDOYJBNNB-UHFFFAOYSA-N 258.409 3.055 0 50 CGAA CN(C)c1cccc(COC(=O)CCc2cccs2)c1 170639145 DYSUIFOUKKVWPD-UHFFFAOYSA-N 289.400 3.490 0 50 CGAA C[C@H](Sc1nnc(N)[nH]1)c1cccc(Br)c1 135839260 PGEJMKAJZKNJIH-LURJTMIESA-N 299.197 3.003 0 50 CGAA c1ccc(N2CC[C@@H](NCCSc3ccccn3)C2)cc1 1506401677 FQQRVTPBHXQTOH-OAHLLOKOSA-N 299.443 3.042 0 50 CGAA CC(C)(C)c1nc(CNC(=O)N2CCC[C@@H]2CF)cs1 1614711011 GUEVRDKJZOHFON-LLVKDONJSA-N 299.415 3.084 0 50 CGAA CC(C)(C)NS(=O)(=O)Cc1ccc(Cl)cc1Cl 12381497 LUYYSJLCAOQBID-UHFFFAOYSA-N 296.219 3.211 0 50 CGAA CSCc1nnc2sc(-c3cccc(Cl)c3)nn12 1772491433 RCJMKWWKLUWEKQ-UHFFFAOYSA-N 296.808 3.369 0 50 CGAA O=c1oc(COc2ccccc2Cl)nc2ccccc12 5776749 QGMUNKLQDLHZIC-UHFFFAOYSA-N 287.702 3.420 0 50 CGAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1cccnc1 16605191 WOVQOICIYYXYDV-KRWDZBQOSA-N 298.386 3.172 0 50 CGAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(O)cc1 19733561 FYMDUVPWZZOTSW-UHFFFAOYSA-N 297.763 3.155 0 50 CGAA CC[C@@H](Oc1ccccc1Cl)C(=O)N1CCCC1 19933835 MQEMEDVEGHCKFO-GFCCVEGCSA-N 267.756 3.120 0 50 CGAA Oc1cccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)c1 4494290 YBRLDKZJMMARHX-SNAWJCMRSA-N 282.221 3.077 0 50 CGAA Cc1ncsc1-c1ccc(CN2CCC(O)CC2)cc1 667479836 TZTKXSHBTORMMZ-UHFFFAOYSA-N 288.416 3.075 0 50 CGAA COC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1 34792479 NNRKLQFGDYCULE-OAHLLOKOSA-N 298.386 3.015 0 50 CGAA in-vitro Cc1nnsc1[C@@H](C)NCc1ccn(C2CCCC2)n1 1875272556 FGAYOEHLIWJIRR-SNVBAGLBSA-N 291.424 3.009 0 50 CGAA COc1ccc(C)cc1NC(=O)NC1CCCCC1 375905 PNADBZQAONNAIA-UHFFFAOYSA-N 262.353 3.458 0 50 CGAA Cc1cnn(-c2ccc(OCc3cncs3)cc2)c1 2325854834 XDPRNFHHQAFFAI-UHFFFAOYSA-N 271.345 3.216 0 50 CGAA Cc1ccc(NC(=O)CCC(=O)n2nc(C)cc2C)c(C)c1 86960 RUARFUQAGLPDCZ-UHFFFAOYSA-N 299.374 3.176 0 50 CGAA CC(C)OC[C@@H](O)CSc1nc2ccccc2s1 216552 PIVSTAMXNXSHQB-SNVBAGLBSA-N 283.418 3.174 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)cc1C 240949 QJLKYRDRFBHCGV-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)c1ccccc1C 309449 KCBBBWDZPMKHMA-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1 352011 KRNJGGJMEUHIFG-LLVKDONJSA-N 289.306 3.240 0 50 CGAA CN1CCC(c2ccccc2)(c2ccccc2)OC1 1728944 SQXLIGKICFPDMS-UHFFFAOYSA-N 253.345 3.240 0 50 CGAA COc1cccc(-c2nc3c(C)cccn3c2C=O)c1 2509181 FHOKBKNNPOVIHD-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CC(=O)CCc1ccc(OCCNC2CCCC2)cc1 2844585 MICJLTWAELBXRC-UHFFFAOYSA-N 275.392 3.119 0 50 CGAA C[C@H]1C[C@H](N(CCCN)Cc2ccco2)CC[C@H]1C 4820466 UDTRLIVLFCHUOX-QLFBSQMISA-N 264.413 3.255 0 50 CGAA O=C(Cc1ccccc1)OCc1nnc(-c2ccccc2)o1 4841191 UBXBJASOMJKTLD-UHFFFAOYSA-N 294.310 3.023 0 50 CGAA O=C1COc2ccc(Cl)cc2N1Cc1ccccc1 6701344 GSCFGDUGOYIOFX-UHFFFAOYSA-N 273.719 3.266 0 50 CGAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(CN2CCCC2)cc1 103474973 VBXZBKACLIBXGD-RYQLBKOJSA-N 298.430 3.201 0 50 CGAA Cc1cc(Cl)nc(CNC(=O)c2cccc(F)c2F)c1 225709276 VLFMUZFMMCQDFG-UHFFFAOYSA-N 296.704 3.252 0 50 CGAA O=C(NCCc1nccs1)c1csc2c1CCCC2 50773550 MNHDVDOUGDESQW-UHFFFAOYSA-N 292.429 3.056 0 50 CGAA CO[C@@](F)(C(=O)SC1CCCCC1)C(F)(F)F 22018439 QPCYWBSSTHCTSB-VIFPVBQESA-N 274.279 3.453 0 50 CGAA O=C(c1coc2ccccc12)N1C[C@@H](CO)c2ccccc21 353812130 HMOBPCUOZUTGOG-LBPRGKRZSA-N 293.322 3.169 0 50 CGAA C[C@H](NC[C@@H]1CCc2ccccc21)[C@]1(C)CCCO1 252484785 GHLJCDXTUXRIBM-QRTARXTBSA-N 259.393 3.264 0 50 CGAA O=C(NCc1ccc(-n2ccnc2)cc1)C1CCCCC1 30856894 VFMOQZRKSHFTRA-UHFFFAOYSA-N 283.375 3.069 0 50 CGAA CCc1cc(Br)c(N)c(Br)c1 34213638 CLDKMLUAQWPSSJ-UHFFFAOYSA-N 278.975 3.356 0 50 CGAA Cc1ccc(C2(CNC(=O)N3CCCO3)CCC2)cc1C 359039715 IELRTDJVRNVNLD-UHFFFAOYSA-N 288.391 3.072 0 50 CGAA CCCC(=O)N1CCC[C@H]1c1ccc(F)c(F)c1 363404188 JXORVBLSWIIQRX-ZDUSSCGKSA-N 253.292 3.428 0 50 CGAA CCO[C@@H](C)C(=O)Nc1sc(C)nc1CC(C)C 127795837 FNLHMVPWKQRILJ-VIFPVBQESA-N 270.398 3.014 0 50 CGAA O=C(O)c1csc(Cc2ccccc2Cl)n1 36220687 OMFQVQURJGARIG-UHFFFAOYSA-N 253.710 3.086 0 50 CGAA C[C@@H]1CN(CC(=O)c2ccccc2O)Cc2ccccc21 36372531 JPFQDFAAXYPWPI-CYBMUJFWSA-N 281.355 3.194 0 50 CGAA FC(F)(F)c1ccc(N2CC[C@]3(CCCOC3)C2)nc1 376420840 MYUSUYFIPONXFY-CYBMUJFWSA-N 286.297 3.107 0 50 CGAA CCCc1cc(C(=O)N[C@H](c2ncccc2C)C2CC2)no1 77486981 RHMBKVVCNOMPOM-INIZCTEOSA-N 299.374 3.212 0 50 CGAA O=C(c1cc[nH]c1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 77375406 LYSYCFFCHJLFCF-CQSZACIVSA-N 298.321 3.007 0 50 CGAA CCC[C@H]1CCCCN1C(=O)c1ccc(C(=O)O)cc1F 263537716 PIGRYXPRQLPJLZ-LBPRGKRZSA-N 293.338 3.319 0 50 CGAA NC(=O)c1cccc2c(-c3ccc(O)cc3)cccc12 426369876 GKWQYYCGXIYPLN-UHFFFAOYSA-N 263.296 3.311 0 50 CGAA CCn1nc(C)c(C(=O)NC[C@@H]2CCCC2(C)C)c1Cl 294022215 CHHPDKUEQKYRGN-NSHDSACASA-N 297.830 3.421 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CCC(=O)c2ccccc21 95931193 ZVVMFFDPVWHINW-GFCCVEGCSA-N 261.321 3.229 0 50 CGAA C[C@H](Cc1cnccn1)N(C)Cc1ccnc2ccccc12 97578728 PWHGJUQZTQHQFX-CQSZACIVSA-N 292.386 3.088 0 50 CGAA O=C(NCCCc1nccs1)[C@H]1CC12CCCCC2 355471879 KZWNJDXJIPZHJU-GFCCVEGCSA-N 278.421 3.162 0 50 CGAA CCCSCCNC(=O)N(C)Cc1ccccc1F 534666972 FENSQTLIYFYKSP-UHFFFAOYSA-N 284.400 3.110 0 50 CGAA Cc1csc([C@@H](C)CNc2nc(C)cnc2C)n1 273901007 VZBHOJGVNNWUHW-QMMMGPOBSA-N 262.382 3.074 0 50 CGAA Cc1cc(C(=O)NC[C@H]2C[C@@H]3C[C@@H]3C2)nc2ccccc12 1875308200 UQXBBCJVRBEJKY-BTTYYORXSA-N 280.371 3.319 0 50 CGAA O=C(N[C@@H]1C[C@@H]2CCCC[C@@H]21)c1nccc2occc12 1335297304 MNIWLKPOTOSELT-GMXVVIOVSA-N 270.332 3.136 0 50 CGAA Cc1ccc(C)c(-n2ncc(NCc3cnc[nH]3)c2C)c1 894415948 RILBFNCUIJWITA-UHFFFAOYSA-N 281.363 3.133 0 50 CGAA C[C@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1CCC[C@@H](N)C1 218910538 AKUVIHRINPRMML-NTZNESFSSA-N 296.361 3.002 0 50 CGAA COc1ccc([C@@H](NCc2ncccc2O)C(C)C)cc1 408516871 IFFYSLBKRCIDFL-KRWDZBQOSA-N 286.375 3.283 0 50 CGAA CCN(CC)CCSCc1cc(Br)no1 170610428 ZDDWCGQDGOHIAI-UHFFFAOYSA-N 293.230 3.012 0 50 CGAA CN(Cc1cn[nH]c1)Cc1ccc(Oc2ccccc2)o1 679579408 DZDCFZAKKAVGMY-UHFFFAOYSA-N 283.331 3.427 0 50 CGAA CCSc1nnc(NC(=O)/C=C/c2cccs2)s1 460506 GIBQMEOSWHZYDA-AATRIKPKSA-N 297.430 3.364 0 50 CGAA C[C@]1(C(=O)N2CCC(c3cnco3)CC2)C[C@H]2CC[C@H]1C2 1615551514 XLRKWAHQDLCADC-JDFRZJQESA-N 288.391 3.207 0 50 CGAA CCC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1 5818908 QVBOTMGSBYXVJQ-NSHDSACASA-N 291.222 3.387 0 50 CGAA in-vitro Cc1cc(O[C@H](C)C(=O)NC(C)C)cc(C)c1Cl 14398961 WVLBJUTWOZNZOX-LLVKDONJSA-N 269.772 3.249 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)Cc1ccccc1F 16605481 IFUSFLFOBBVLIG-LBPRGKRZSA-N 269.319 3.346 0 50 CGAA c1cncc([C@@H]2CCCN2c2nc(C3CC3)ns2)c1 426569852 FJRCAMTWEBSXBY-LBPRGKRZSA-N 272.377 3.152 0 50 CGAA COC(=O)c1cc(CN2CC3(CCC3)[C@H]2C2CC2)oc1C 378143899 YAACWLXFEXQQKG-OAHLLOKOSA-N 289.375 3.139 0 50 CGAA Cc1cc(-c2ccc3c(c2)C[C@@H](C)O3)ccc1CC(N)=O 904747202 WJKHZYAKPZDRRB-GFCCVEGCSA-N 281.355 3.013 0 50 CGAA CN(CCCC(F)(F)F)Cc1n[nH]c2c1CCCC2 20600555 NNFLHDRVBZDVLJ-UHFFFAOYSA-N 275.318 3.063 0 50 CGAA O=C(COc1ccccc1F)NC1CCCCCC1 49535230 KSBQAVUQKBYOSA-UHFFFAOYSA-N 265.328 3.044 0 50 CGAA C=C(c1cccc(Br)c1)[n+]1ccccc1 337493 HIPUXICOPWMHGF-UHFFFAOYSA-N 261.142 3.256 0 50 CGAA O=c1c2ccccc2ncn1-c1ccc(F)c(Cl)c1 52305 JOZFYSCEJHDQLX-UHFFFAOYSA-N 274.682 3.178 0 50 CGAA Cc1ccccc1OCCNC(=O)CCc1ccccc1 3153723 LYPKBIZIOMJRLL-UHFFFAOYSA-N 283.371 3.123 0 50 CGAA O=C(Nc1cnn2cccnc12)[C@@H]1CCC[C@H]2CCCC[C@H]21 2325818455 CNVAKAPBAANMNY-MGPQQGTHSA-N 298.390 3.274 0 50 CGAA O=C1NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 388224 LPUUYZVKCMCHLO-UHFFFAOYSA-N 284.913 3.184 0 50 CGAA Cc1cccc2sc(NC(=O)c3ccco3)nc12 43192 YSBBOSPXGAKBKS-UHFFFAOYSA-N 258.302 3.450 0 50 CGAA CCn1ccnc1NC(=O)C[C@H](C)c1ccccc1OC 412877055 UKZFOKDKKSDPHD-LBPRGKRZSA-N 287.363 3.044 0 50 CGAA Cc1[nH]c2ccccc2c1CCC(=O)NC(C)(C)C 185312 CFSGPVAQSHVAHL-UHFFFAOYSA-N 258.365 3.324 0 50 CGAA Cc1cc(=O)oc2cc(OCc3ccccc3)c(O)cc12 186767 OYAMWYSOYKHWIX-UHFFFAOYSA-N 282.295 3.386 0 50 CGAA O=C(Cc1cccs1)NCc1ccc(Cl)cc1 318187 FTCWECMGRCMAJR-UHFFFAOYSA-N 265.765 3.260 0 50 CGAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)NC1CC1 454257 CGMLWEIWPBVFFT-MRVPVSSYSA-N 255.770 3.099 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)COc1ccccc1Cl 999733 KIMIAPVLABVEQV-WCQYABFASA-N 281.783 3.414 0 50 CGAA Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1 1425351 DGGAYJAVKGGEFO-UHFFFAOYSA-N 251.289 3.124 0 50 CGAA Cc1ccc(S(=O)(=O)Oc2ccccc2C)cc1 1648231 WBKWVLAHWVFXKM-UHFFFAOYSA-N 262.330 3.071 0 50 CGAA Cc1cccc(C(=O)O)c1NC(=O)OC(C)(C)C 2582969 DJOFSJDUMIIGMC-UHFFFAOYSA-N 251.282 3.040 0 50 CGAA CCN(CC)CCOCCOc1cc(C)cc(C)c1C 2896659 PLHXVZWWOKZUEJ-UHFFFAOYSA-N 279.424 3.349 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2)c1 3607528 JTSKGHRRPHBZHI-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cc1nnc(NC(=O)c2ccc3ccccc3c2)s1 4079086 QCNQQFPASXEEIG-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA c1ccc([C@@H]2C3=C(CCCC3)N=C3N=NNN32)cc1 4550928 QAADUBHZGNZSOF-CYBMUJFWSA-N 253.309 3.113 0 50 CGAA COC(=O)c1c(NC(C)=O)sc2c1CCCCCC2 4614089 VGVMTBBFHGBFPC-UHFFFAOYSA-N 281.377 3.152 0 50 CGAA Cc1nn(CN2CCCCC2)c(=S)n1-c1ccccc1 4774838 WWRHRYJARSMIRB-UHFFFAOYSA-N 288.420 3.155 0 50 CGAA Clc1ccc(OCCN2CCCC2)cc1Cl 4845577 NZNPXANSBXBMAX-UHFFFAOYSA-N 260.164 3.468 0 50 CGAA Cc1ccc(-c2noc(CNC(=O)CC(C)(C)C)n2)cc1 4850779 AFXIQDILMMNXBU-UHFFFAOYSA-N 287.363 3.097 0 50 CGAA Cc1cccc(NC(=O)CN2CCCCCC2)c1C 6742028 WGWMRNLCBAGCDX-UHFFFAOYSA-N 260.381 3.118 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@@H](C)NC(C2CC2)C2CC2)c1 225499346 NWPOJERCGBUFMJ-CYBMUJFWSA-N 286.419 3.409 0 50 CGAA COCCOc1cccc(NC(=O)c2cccc(C)c2)c1 10154992 AGAUEINMHQNAJB-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)C2CC2)c1 10287678 JHNKYHBIHGHXIC-UHFFFAOYSA-N 280.755 3.427 0 50 CGAA CC[n+]1ccc(/C=C/c2ccc(OC)c(OC)c2)cc1 25665838 VSODYXSTXPSSIK-AATRIKPKSA-N 270.352 3.182 0 50 CGAA Fc1ccccc1CN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 101179453 PINDRGIBDITAQC-MPGHIAIKSA-N 288.410 3.132 0 50 CGAA Oc1ccc(CN2CCCN(C3CCCCC3)CC2)cc1 65385774 PEJDVZWCXXAVKY-UHFFFAOYSA-N 288.435 3.233 0 50 CGAA C[C@H](NC1CCCC1)c1ccccc1-n1cccn1 65432389 PGROJINUYKSJHV-ZDUSSCGKSA-N 255.365 3.466 0 50 CGAA NC[C@H]1Cc2cc(F)cc(-c3ccc4ccccc4n3)c2O1 67867076 AGTLFFCREGKFPC-CQSZACIVSA-N 294.329 3.303 0 50 CGAA C[C@H](OCC(F)(F)F)C(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 230191104 LVXHVTBNZDQBEZ-NOOOWODRSA-N 293.329 3.133 0 50 CGAA CC(C)(Br)C(=O)Nc1cc(Cl)ccc1O 30714989 NAQCIAHQQWNVRY-UHFFFAOYSA-N 292.560 3.158 0 50 CGAA CC(=O)c1ccc(F)cc1-c1cc(N)nc2[nH]ccc12 72148755 UCCKSDPPVBZPEG-UHFFFAOYSA-N 269.279 3.154 0 50 CGAA C[C@@H](N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1)C(=O)O 263192205 YTWVCWRLXZLMJP-PRHODGIISA-N 287.281 3.219 0 50 CGAA CO[C@@H](C)c1cccc(-c2ccc(C(=O)N(C)C)o2)c1 426477454 VOQGJKLPJHPSGH-NSHDSACASA-N 273.332 3.356 0 50 CGAA Cc1noc(C)c1CN1C[C@H](C)O[C@H](c2ccccc2)C1 138386566 LLINOOSDTOEBGA-SJCJKPOMSA-N 286.375 3.253 0 50 CGAA COC(=O)c1cccc(-c2ccc(F)c(Cl)c2)n1 95495652 YNPARECUCAOADO-UHFFFAOYSA-N 265.671 3.328 0 50 CGAA C[C@H](Nc1ccc2c(c1)CCC(=O)N2)c1nc(C2CC2)no1 298863046 IDEXZZJVHPAUGB-VIFPVBQESA-N 298.346 3.005 0 50 CGAA O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCC(c2ccncc2)CC1 534577234 WBOVTQLAIUCOGR-IAOVAPTHSA-N 299.418 3.159 0 50 CGAA CCn1nc(CC(C)C)nc1[C@@H](C)c1ccc(O)cc1 823599666 GLIRXXCVSJPYTK-LBPRGKRZSA-N 273.380 3.354 0 50 CGAA CC[C@@H](C)Cc1nc(COc2ccc(F)cc2F)n[nH]1 822620053 VMLKTOOWKVHXID-SECBINFHSA-N 281.306 3.251 0 50 CGAA Cc1nc([C@@H](C)NC(=O)c2cccn2C2CC2)cs1 584894928 RVDMSOVGNJCPJP-SECBINFHSA-N 275.377 3.079 0 50 CGAA CC(C)c1cc(CN[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)on1 239672788 BVHZRRVVZPWHHA-BPLDGKMQSA-N 278.396 3.091 0 50 CGAA C[C@@H]1C[C@H](CN2CCC[C@@H](c3ccncc3)CC2)CCO1 952880862 DPMNVHCFRVGRFD-BRWVUGGUSA-N 288.435 3.466 0 50 CGAA COc1ccc2nc(Sc3nc(C)co3)sc2n1 1875309318 HMTMJWJOTKVILY-UHFFFAOYSA-N 279.346 3.148 0 50 CGAA Cc1nc(NCc2ccncc2)c2cc(C)sc2n1 1875356152 HLIGQINHSYKFFM-UHFFFAOYSA-N 270.361 3.315 0 50 CGAA O=C(O)CCNCCSCc1cccc2ccccc12 1776004022 KRRGCPANKVAJPL-UHFFFAOYSA-N 289.400 3.137 0 50 CGAA CNc1nccnc1-c1ccc(Cl)c(Cl)c1 84027833 RLHSRKXRMSTCGD-UHFFFAOYSA-N 254.120 3.492 0 50 CGAA CC(=O)Nc1ccccc1CNc1ncc(C)s1 185857582 UIVMZLQFBJRTOM-UHFFFAOYSA-N 261.350 3.022 0 50 CGAA Cn1cccc1CN1Cc2ccccc2OC(C)(C)C1 585084679 RRXSYHUDZDOPFD-UHFFFAOYSA-N 270.376 3.198 0 50 CGAA O=C(O)c1cccnc1CN1CCC[C@@]2(CC=CCC2)C1 652415346 LGOOPVHYEYICQV-KRWDZBQOSA-N 286.375 3.102 0 50 CGAA Cc1ccc(C2CC2)c(C(=O)Nc2nnc(C)s2)c1 573794572 AYDUMSQPRNUCBX-UHFFFAOYSA-N 273.361 3.285 0 50 CGAA O=C(Cc1ccccc1)Nc1cccc2cccnc12 290730 FDOZLJKPVDSIBO-UHFFFAOYSA-N 262.312 3.416 0 50 CGAA CC[C@H](NC(=O)C1(C(F)(F)F)CCCC1)[C@H](O)C(C)C 416251332 IWYZIDNWLDCJGZ-WDEREUQCSA-N 295.345 3.021 0 50 CGAA CNc1cc(-c2noc([C@H](C)OC)n2)c2ccccc2n1 1616037776 MCRBHJRJWFFUBT-VIFPVBQESA-N 284.319 3.034 0 50 CGAA Cc1nccn1CCN(C)Cc1ccc(Cl)c(F)c1 215618549 OZKZHFAHRJMAFS-UHFFFAOYSA-N 281.762 3.116 0 50 CGAA Cc1ncc(Cl)c(N[C@@H](CC(=O)O)c2ccccc2)n1 1772709563 QNISNXMZSQTKEA-LBPRGKRZSA-N 291.738 3.066 0 50 CGAA CC(=O)c1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1 5060163 LACSCBVUVXZNOG-UHFFFAOYSA-N 298.298 3.231 0 50 CGAA CCC(=O)Nc1nonc1-c1ccc(C(C)C)cc1 13728262 PZDHVAIMQVIPFB-UHFFFAOYSA-N 259.309 3.209 0 50 CGAA COC[C@@H]1CCCN1CCc1c(C)[nH]c2ccc(F)cc12 19222259 OWMKBOJPEUXCLD-AWEZNQCLSA-N 290.382 3.269 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(/C=C/C(=O)O)cc1 2583035 IJZRVXKMOGZXQD-RMKNXTFCSA-N 263.293 3.131 0 50 CGAA O=C(C[C@H]1CCOC1)N1CCCCC[C@H]1c1ccco1 334144684 VDRJZPQURNSYKT-KGLIPLIRSA-N 277.364 3.150 0 50 CGAA Cn1cccc1C(=O)Nc1cc(C2CCCCC2)[nH]n1 343665204 JPZPZZJXSYXPEO-UHFFFAOYSA-N 272.352 3.048 0 50 CGAA O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCCC1 6702093 PTWIZNCKJRJVHM-UHFFFAOYSA-N 262.397 3.008 0 50 CGAA CCN(CC)[C@H]1CCN(Cc2coc3ccccc23)C1 127320364 CECYVNPASBNQNW-HNNXBMFYSA-N 272.392 3.349 0 50 CGAA CO[C@H](C)CNc1ccccc1OCC(F)(F)F 386580440 OOBRHCIJELWDTC-SECBINFHSA-N 263.259 3.075 0 50 CGAA CCN(Cc1ccncc1)C(=S)NCCc1ccccc1 110441 WTDSWWZXYSKMSK-UHFFFAOYSA-N 299.443 3.021 0 50 CGAA CCc1ccc(CN2CC[C@@](C(=O)O)(c3ccccc3)C2)o1 901825350 CMXDOLWDFSVAKD-SFHVURJKSA-N 299.370 3.070 0 50 CGAA O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1c1ccccc1 99312 SAWYHQAUXNGBMX-GFCCVEGCSA-N 277.327 3.083 0 50 CGAA CCOC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 238577 ANHCYNHTKSMBLG-CYBMUJFWSA-N 281.783 3.115 0 50 CGAA Cc1nn(C(=O)c2cccs2)c(C)c1Br 355987 KLSJHNHQOMSXSJ-UHFFFAOYSA-N 285.166 3.012 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 402080 AUBWIOBFBFHVQX-GHMZBOCLSA-N 293.750 3.254 0 50 CGAA CSc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 435143 HUKYJQCDNYBMJL-AWEZNQCLSA-N 270.357 3.263 0 50 CGAA CC1(C)C(c2ccccn2)=N[C@@H](c2ccccc2)N1O 494084 DLBNWSGARHDURV-OAHLLOKOSA-N 267.332 3.053 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccccc2C)c1 617907 WYLDWRUBVRBCNQ-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA CC(=O)[C@@H](C)Oc1cc2oc(=O)cc(C)c2cc1Cl 1165258 NCKQJKRYSFCESJ-SECBINFHSA-N 280.707 3.111 0 50 CGAA COc1cc(OC)cc(-c2ocnc2CC2CC2)c1 2356159920 VUQHTNATTBOWCD-UHFFFAOYSA-N 259.305 3.311 0 50 CGAA CC(C)CNC(=O)[C@H](C)SCc1ccccc1 2961524 NEUHFKZNPDCCIH-LBPRGKRZSA-N 251.395 3.081 0 50 CGAA c1ccc(-c2ccc(CNC[C@@H]3CCCO3)o2)cc1 4512841 XYNZZYITZSKDFE-AWEZNQCLSA-N 257.333 3.215 0 50 CGAA CC(C)(O)c1nc2ccccc2n1Cc1ccccc1 8785919 NMIDZJAUXPXTDY-UHFFFAOYSA-N 266.344 3.312 0 50 CGAA CC(C)Nc1ccc(-c2nc(-c3ccccn3)no2)cn1 345658469 YMRIHKDJYSXWJE-UHFFFAOYSA-N 281.319 3.014 0 50 CGAA Cc1coc(-c2cccc(NC(=O)c3cccnc3)c2)n1 154808593 KGIPKJUDUDCHQM-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA COc1ccccc1-c1noc([C@@H](C)n2nc(C)cc2C)n1 20236134 ZAEKUUOXUKKSOJ-GFCCVEGCSA-N 298.346 3.168 0 50 CGAA O=C(C[C@@H]1OC(=O)c2ccccc21)c1ccccc1 171286 HDFRRCTULQZGCK-HNNXBMFYSA-N 252.269 3.171 0 50 CGAA CCC[C@@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C 33088928 ZUMKVGDGOOYCMO-NEPJUHHUSA-N 298.386 3.037 0 50 CGAA Cc1ccc(-c2nccn2CCCNc2cccnc2)o1 72435167 IABFJEILQPOMIJ-UHFFFAOYSA-N 282.347 3.349 0 50 CGAA Cc1cc([S@@](=O)OC(C)C)c2nc(C)ccc2c1 71766221 JQCZSPAMKFMGCZ-GOSISDBHSA-N 263.362 3.299 0 50 CGAA CCC1(C(=O)N2Cc3ccc(C(=O)O)cc3C2)CCCC1 156595716 FPDVPEOPRXSHGZ-UHFFFAOYSA-N 287.359 3.197 0 50 CGAA Fc1ccc(-c2n[nH]cc2-c2nc3ncccc3[nH]2)c(F)c1 72475141 BSXAXBJIQUCMDM-UHFFFAOYSA-N 297.268 3.293 0 50 CGAA C[C@@H](CCNC(=O)Nc1cccc(Cl)c1)N1CCCC1 72117481 LDVQHBHPKJIOMX-LBPRGKRZSA-N 295.814 3.336 0 50 CGAA Cc1ccc([C@H](NC(=O)CC2CCCC2)C(=O)O)cc1C 263008450 PJTJBBWWHAYASM-INIZCTEOSA-N 289.375 3.126 0 50 CGAA C[C@@H]1CCC[C@@H](OCC(=O)N2CCC[C@H]2c2ccc[nH]2)C1 241816020 SEXFZWWVDTUAMB-FMKPAKJESA-N 290.407 3.274 0 50 CGAA Cc1cc(SCCC(=O)c2ccccc2)ncn1 220966901 DYNSAVVRPKZLQO-UHFFFAOYSA-N 258.346 3.150 0 50 CGAA C[C@]1(C(=O)Nc2cccnc2)CCCc2ccccc21 134110521 ABOCQYUGUDXNMO-KRWDZBQOSA-N 266.344 3.314 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC(n2cncn2)CC1 179702904 HLGVIBIKGVHBAX-RVDMUPIBSA-N 282.391 3.019 0 50 CGAA COc1cccc(-c2cc(=O)oc3cc(O)ccc23)c1 253471369 QJNVCLNTGRESDQ-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA C[C@]12O[C@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@H]3O[C@@]5(C)[C@@H]1[C@H]32 253589988 BEWGSNQEXJMGSL-SITCSVBESA-N 298.426 3.105 0 50 CGAA c1cnc(-c2nc(CNC3CCCCC3)cs2)cn1 534664025 CWBUEQABFNVRIM-UHFFFAOYSA-N 274.393 3.022 0 50 CGAA CN(C)C[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1 381759350 IIPARBVGKWWKIH-KOMQPUFPSA-N 290.407 3.033 0 50 CGAA C[C@H](NC(=O)Cc1ccc(F)cc1)C1=CCCCC1 827989707 XEFWXVJOMXEQDI-LBPRGKRZSA-N 261.340 3.373 0 50 CGAA COc1ncc(CN2CCC[C@@H](c3ccccc3)CC2)cn1 824852111 VEHXLMSEXHDSHV-QGZVFWFLSA-N 297.402 3.255 0 50 CGAA CCN(CCC(=O)O)Cc1cccc(-c2ccncc2)c1 1875270536 NQMFNCBUIVOAAX-UHFFFAOYSA-N 284.359 3.045 0 50 CGAA c1ccc(Oc2cccc(OC[C@H]3C[N@]3CC3CC3)c2)nc1 1875381110 KMZAZTNLYHIGKW-QRWLVFNGSA-N 296.370 3.347 0 50 CGAA C/C(=C\c1cccc(-c2cnn(C)c2)c1)c1cnccn1 221886008 IWRUFCCSRSSFSB-MDWZMJQESA-N 276.343 3.438 0 50 CGAA CON(C(=O)c1nc(C)oc1C)[C@@H](C)c1ccccc1C 585087911 AXKPUQKNNFEBOI-NSHDSACASA-N 288.347 3.365 0 50 CGAA c1ncc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)s1 275502796 JUFGJWUORXILLD-CQSZACIVSA-N 288.420 3.082 0 50 CGAA CC[C@@H](S[C@@H](C)c1c(F)cccc1F)C(N)=O 170698183 OUTDJKXNVRKTJW-OIBJUYFYSA-N 259.321 3.023 0 50 CGAA C[C@@H](c1cc(F)ccc1F)N(C)Cc1ccoc1C(=O)O 580440851 UITOZGOEIWUKMK-VIFPVBQESA-N 295.285 3.449 0 50 CGAA CN(CC[C@H]1CCCCO1)c1nccc2ccncc12 1529187198 PMNBCLTZIRHXFO-CQSZACIVSA-N 271.364 3.025 0 50 CGAA O=C(Nc1ccc(Cl)nn1)c1c(F)cccc1Cl 112808681 RTRTZPUJOYXIGE-UHFFFAOYSA-N 286.093 3.175 0 50 CGAA CCN1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1 16604840 WKYBWBRYPWTCHE-UHFFFAOYSA-N 288.435 3.198 0 50 CGAA Cc1ccc([S@](=O)N[C@@H](C)c2ccccc2)cc1 19862219 KPHMZTBCNBZOCT-SCLBCKFNSA-N 259.374 3.368 0 50 CGAA COc1ccc(F)c(F)c1-c1nccn1C1CCOCC1 1857708172 IWQJVZDLGCEYDP-UHFFFAOYSA-N 294.301 3.188 0 50 CGAA O=C(Cc1ccc2c[nH]nc2c1)N[C@@H]1CC[C@H]2CCC[C@@H]2C1 332826767 ANFUILCMTVDGQV-IIAWOOMASA-N 297.402 3.190 0 50 CGAA CC[C@@](C)(NC(=O)Nc1cc(C)on1)c1nc(C)cs1 156347845 HOBIZNOLHYUZKI-CYBMUJFWSA-N 294.380 3.195 0 50 CGAA C[C@H](C(=O)Nc1nccnc1C1CC1)c1ccccc1F 906415600 AIHPPDAQCJUNDB-JTQLQIEISA-N 285.322 3.235 0 50 CGAA COCc1cc(CN[C@@H]2CCOC[C@@H]2C(C)C)ccc1F 925098270 SXLHUXTUHBCYHA-NVXWUHKLSA-N 295.398 3.123 0 50 CGAA O=Cc1ncn(-c2ccc(Br)cc2)c1Cl 1857785618 DBZNMBHZPFMOQS-UHFFFAOYSA-N 285.528 3.101 0 50 CGAA COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1 6179747 QHTWBPLMIIYCKC-UHFFFAOYSA-N 294.307 3.318 0 50 CGAA COc1ccc(C(=O)N2CCn3c(C)ccc3[C@@H]2C)cc1 4717143 SHRNZOSVUFQKPB-ZDUSSCGKSA-N 284.359 3.022 0 50 CGAA Cc1ccc(OCc2nc(-c3ccncc3)no2)cc1C 279415 MDACUBJEASBVAP-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA C[C@H](NC(=O)C1CC1)c1ccc(Br)cc1 306878 FDUQWUXMCOWUFV-QMMMGPOBSA-N 268.154 3.036 0 50 CGAA COc1ccc(OC)c(NC(=O)Cc2ccc(C)cc2)c1 466330 DVAJELCWLMYACA-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA biogenic CCOc1ccc(CNC(=O)c2cccs2)cc1 881508 ZVBZHQPEMHPDRS-UHFFFAOYSA-N 261.346 3.077 0 50 CGAA CO[C@H]1CC[C@H](NC(=O)c2ccc(Cl)cc2C)CC1 2356144146 KUIQFJQUMHFZDS-JOCQHMNTSA-N 281.783 3.336 0 50 CGAA Cc1nc(N[C@@H](C)c2nc3ccccc3[nH]2)nc(C)c1C 2356150068 JXWFYPPJXZCUQK-LBPRGKRZSA-N 281.363 3.451 0 50 CGAA COc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1C 6700137 GUCYJTFAYNKTRQ-VXGBXAGGSA-N 262.353 3.395 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)Nc2ccccc2F)C1 6731367 MLSCDEKVQLXLII-QWRGUYRKSA-N 250.317 3.336 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(N2CCCCC2)CC1 100411785 JWUYNPYFTDFITM-ULQDDVLXSA-N 274.452 3.149 0 50 CGAA COC[C@H]1CCCCN1Cc1cnc(-c2ccccc2)[nH]1 20865682 ZKIAFYXCJDVJTD-MRXNPFEDSA-N 285.391 3.078 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2F)cc1C 28580372 WORVNRLNKNPSFO-UHFFFAOYSA-N 293.363 3.268 0 50 CGAA C[C@H](c1ccccn1)N(C)Cc1cc(C(C)(C)C)n[nH]1 67868922 NLDXFELXHDUCCX-GFCCVEGCSA-N 272.396 3.295 0 50 CGAA CC(C)(C)c1nc(NN)c(Cl)c(C(C)(C)C)n1 331414 MJDOJUCXIGOMPB-UHFFFAOYSA-N 256.781 3.011 0 50 CGAA Cc1nc(-c2nccn2CCCN(C)c2ccccc2)co1 72420093 NQSLIJSPTQNBPG-UHFFFAOYSA-N 296.374 3.373 0 50 CGAA CCO[C@H]1C[C@@H](N(C)C(=O)c2cc[nH]c2)C12CCCCC2 153256017 XPIJQXIYBUKJMQ-CABCVRRESA-N 290.407 3.215 0 50 CGAA C[C@@H](NC(=O)Nc1cccc2c1OC(C)(C)C2)C1CC1 241693853 QIGCUIIAHVWJCO-SNVBAGLBSA-N 274.364 3.320 0 50 CGAA Nc1c(C(=O)c2cccnc2)sc2ccccc12 48564229 WKDRGKHVDLLYNT-UHFFFAOYSA-N 254.314 3.110 0 50 CGAA CN(C(=O)c1ccc(F)c(Cl)c1)c1cccnc1 178574160 IJIOLHRRHUJPHF-UHFFFAOYSA-N 264.687 3.151 0 50 CGAA CN(C)Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 137470092 YZPOQCQXOSEMAZ-UHFFFAOYSA-N 271.147 3.309 0 50 CGAA investigational CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(C3CC3)no2)C1 221635504 HCNYJRPOPQRJNX-LLVKDONJSA-N 293.367 3.062 0 50 CGAA Cc1noc(C)c1C(=O)N[C@H]1CCC(C)(C)C[C@H]1C 177636419 GADXUHKRXSEKQV-SKDRFNHKSA-N 264.369 3.236 0 50 CGAA CC1(C)CN(C(=O)c2cncc(F)c2)C[C@@H]1c1ccccc1 336142496 HPBOLKUMKMHTTN-MRXNPFEDSA-N 298.361 3.487 0 50 CGAA CC(C)[C@]1(c2ccccc2)NC(=S)N(c2ccccc2)N1 334161121 UGOONVCTVKRIGO-KRWDZBQOSA-N 297.427 3.395 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H]2[C@@H]1N=NN2c1ccccc1 239284688 BXFFCCHZYGRDBR-VIAGDVCTSA-N 251.333 3.453 0 50 CGAA C[C@@H](c1ccc(-c2ccc(N(C)C)nn2)cc1)N1CCCC1 96165017 UBEIMHBWTFEYPU-AWEZNQCLSA-N 296.418 3.366 0 50 CGAA CNc1nc(CN(C)CCSc2ccccc2)cs1 244874778 XHEJEVUNVXERCN-UHFFFAOYSA-N 293.461 3.409 0 50 CGAA CCCCS[C@@H](C)C(=O)Nc1ccccc1O 299005250 XQMXOGIFPHQSAQ-JTQLQIEISA-N 253.367 3.253 0 50 CGAA C/C=C(\F)C(=O)N[C@@H](C)c1ccc(Br)cc1 2325760550 ZOCMKJRXOBAVHG-DPBSUTCDSA-N 286.144 3.500 0 50 CGAA CC(C)(C)C(=O)N1CCC[C@@H]1c1nc(C(C)(C)C)no1 952883188 RTCCNXMWUWSWAR-SNVBAGLBSA-N 279.384 3.077 0 50 CGAA CC1(C)CC(CC(=O)NC2(C)CCCC2)CC(C)(C)N1 952988813 SLCPFPHHLFQCIF-UHFFFAOYSA-N 280.456 3.382 0 50 CGAA O=C(O)[C@@H]1CC[C@H](C(F)(F)F)C[C@@H]1C(F)(F)F 1772716005 IASYFCHPKQWENF-JKUQZMGJSA-N 264.165 3.228 0 50 CGAA CCc1ccc2occ(C(=O)NCc3ocnc3C)c2c1 408517786 UBUHLOGWENVFSI-UHFFFAOYSA-N 284.315 3.222 0 50 CGAA O=C1O[C@H](Cn2cnc3ccccc32)CN1c1ccccc1 170597238 OEQLBUMTGJEWDD-CQSZACIVSA-N 293.326 3.062 0 50 CGAA C[C@@H](Cn1cccn1)Nc1ccnc2c(F)cccc12 170608300 ZKPQWMFKVVTTEP-NSHDSACASA-N 270.311 3.071 0 50 CGAA O=C(c1ccccc1C(F)(F)F)N1Cc2cccnc2C1 555537855 JUOJSNVOSRNKKU-UHFFFAOYSA-N 292.260 3.256 0 50 CGAA CC[C@@]1(C)CCC[C@H]1NCc1ccc(S(C)(=O)=O)cc1 585090411 LNIVRDRYEKANSY-CVEARBPZSA-N 295.448 3.149 0 50 CGAA CC[C@@H](NC(=O)c1cc(C)on1)c1csc(C)c1 648654763 TUQHBPLYXOKGAK-LLVKDONJSA-N 264.350 3.234 0 50 CGAA C[C@@H](NCc1cc(F)ccc1OC(F)F)c1cn[nH]c1 658330578 SUVZPOKVNSXLJQ-MRVPVSSYSA-N 285.269 3.001 0 50 CGAA Cc1ccccc1[C@@H]1CCCN(Cc2ccnn2C)C1 1506397520 NZLFQYCFYQCMJY-OAHLLOKOSA-N 269.392 3.108 0 50 CGAA CC[C@@H](Nc1nccc(N(C)CC)n1)c1ccccc1 1529159284 RQBKTFSZMVTGLG-CQSZACIVSA-N 270.380 3.496 0 50 CGAA Fc1ccc(CNC2CSCCSC2)cc1Cl 1506401377 ZLNJAAJVUFIIPY-UHFFFAOYSA-N 291.844 3.417 0 50 CGAA COc1ccc(CCNCc2ccc(C)cc2)cc1 2573284 PRQXXDYBYUKDEV-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA in-vitro ClC1(Cl)C[C@@H]1CCN1CCC[C@@H]1c1ccon1 1615615711 RSPRWFBCJATXSX-GXSJLCMTSA-N 275.179 3.395 0 50 CGAA C[C@H]1CCCN(C(=O)c2cnc(Cl)cc2Cl)C1 1616038833 QLFZHLUQVDSSLV-QMMMGPOBSA-N 273.163 3.261 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(F)ccc1C 13325464 IDLAIRIBQRFHBM-UHFFFAOYSA-N 262.284 3.245 0 50 CGAA CC1CCC(N2CCN(Cc3ccccc3)CC2)CC1 19636348 NQSPKVYZKSVGCG-UHFFFAOYSA-N 272.436 3.383 0 50 CGAA CCC[C@H]1C=CCN1C(=O)c1ccc(C(C)=O)s1 1857704743 DOVYHDTWOFHSTE-NSHDSACASA-N 263.362 3.131 0 50 CGAA COCCn1nc(C)nc1[C@]1(c2cccs2)CC1(C)C 1857680408 MLORTWCXCWPXGC-OAHLLOKOSA-N 291.420 3.010 0 50 CGAA Fc1cccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)c1 1857710070 GNSGBEIWIJQBIL-AEGPPILISA-N 272.323 3.257 0 50 CGAA Fc1cc(Cl)ccc1I 404024 RSTFBOIFYXJIMR-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro Cc1ccc(C(N)=O)cc1NC(=O)c1coc2ccccc12 113039192 CIWCTVXBUKJWDU-UHFFFAOYSA-N 294.310 3.092 0 50 CGAA COc1ccc(CN(C)CC[C@@H]2CC2(F)F)cc1OC 824603766 GGPOLWWCVKYLSK-GFCCVEGCSA-N 285.334 3.181 0 50 CGAA Cc1nn(C(=O)c2ccc(F)cc2)c(N)c1-c1ccccc1 106477 HGOWRIHDKWSPNJ-UHFFFAOYSA-N 295.317 3.268 0 50 CGAA CCOC(=O)c1c(-c2cccc(OC)c2)csc1N 60957 DFRZGBOFFNEAEO-UHFFFAOYSA-N 277.345 3.183 0 50 CGAA O=C(c1ccc(Br)o1)N1CCc2ccccc21 138474 UNXJHMCAHLWYIG-UHFFFAOYSA-N 292.132 3.245 0 50 CGAA Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C 313325 UTLRYDKJVXGENU-UHFFFAOYSA-N 284.363 3.264 0 50 CGAA Fc1cc(-c2cnc3cnccn23)c2ncccc2c1 2356152838 CDOPLSKPJCHQOI-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA CCCCOc1cccc(C(=O)NCc2cccnc2)c1 2948761 SMCUOJFHVPORCT-UHFFFAOYSA-N 284.359 3.191 0 50 CGAA CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 3350769 YICDSLBAVQXFOF-UHFFFAOYSA-N 299.351 3.229 0 50 CGAA COC(=O)CC[C@H]1CC(=O)c2c(OC)ccc(Cl)c2C1 4803658 DPCVBZKLGCBATN-SECBINFHSA-N 296.750 3.047 0 50 CGAA Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 6305354 SMRJNSKIPZMZBU-UHFFFAOYSA-N 257.308 3.107 0 50 CGAA COc1cccc(C(=O)N[C@@H](C)c2ccccc2OC)c1 6309435 DOSHCBVXQBNARV-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA Oc1cn(-c2nc3ccccc3[nH]2)nc1-c1ccccc1 110296940 XHHQIOHKZHEBBT-UHFFFAOYSA-N 276.299 3.121 0 50 CGAA Nc1ccc(C(F)(F)F)cc1C(=O)C(F)(F)F 100042630 GKGJOBCKNGVLON-UHFFFAOYSA-N 257.133 3.033 0 50 CGAA FC(F)(F)c1nc(NC[C@H]2CCCO2)c2ccccc2n1 60846206 BVYOVXIMHGMKRN-SECBINFHSA-N 297.280 3.240 0 50 CGAA CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 56456 VVBLNCFGVYUYGU-UHFFFAOYSA-N 268.360 3.050 0 50 CGAA biogenic,in-vitro O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)cc1 225751 AOJNOMFMZXRBOB-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA CC(C)CNCc1nc(-c2ccc(Cl)cc2)no1 4821150 IILLNKHUDOFTNW-UHFFFAOYSA-N 265.744 3.136 0 50 CGAA CCOc1ccc(Cl)cc1CNCCCn1ccnc1 39279940 HIQNVZMOZXAWEP-UHFFFAOYSA-N 293.798 3.115 0 50 CGAA CN[C@H]1CCN(Cc2cccc(Oc3ccccc3)c2)C1 128084360 DEFVXBDJITVLSJ-INIZCTEOSA-N 282.387 3.273 0 50 CGAA CCN(C)c1cc(-c2cc(F)c(F)c(F)c2)ncn1 215500810 MGLZFUFKTDRZLM-UHFFFAOYSA-N 267.254 3.017 0 50 CGAA CCc1cc(CN(C)c2cc(C(C)C)nc3ccnn23)on1 72173851 LROGLHQYUAKQLE-UHFFFAOYSA-N 299.378 3.040 0 50 CGAA CC(C)c1cccc(N(C)C(=O)[C@@H]2CCn3ccnc3C2)c1 131532407 UANZNGATUHWENZ-OAHLLOKOSA-N 297.402 3.232 0 50 CGAA COCc1noc([C@H](C)N2CCC=C(c3ccccc3)C2)n1 284927215 YCHQZSMVCBPFBH-ZDUSSCGKSA-N 299.374 3.066 0 50 CGAA CCC1CN(C(=O)c2c[nH]cc2-c2ccccc2)C1 335074564 FZELMXSSYVZGRU-UHFFFAOYSA-N 254.333 3.164 0 50 CGAA c1cc(-c2ccc(-c3cnn(CC4CC4)c3)cc2)n[nH]1 426486141 XKDZJBWAQKASOY-UHFFFAOYSA-N 264.332 3.350 0 50 CGAA c1ccc2c(c1)cnn2CCCNc1nnc(C2CCC2)o1 95386288 WRKZKIHVXBLVHY-UHFFFAOYSA-N 297.362 3.189 0 50 CGAA C=Cc1ccc(NC(=O)N2CCC[C@H]2COCC)cc1 97713446 NEWYBXHUIPBVKN-HNNXBMFYSA-N 274.364 3.362 0 50 CGAA OCc1c(C(F)(F)F)ccc(Br)c1F 238707265 YKUCPRBBTIZKMR-UHFFFAOYSA-N 273.023 3.099 0 50 CGAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CN)C3)s1 299803151 YIAWKODBUIVVKE-NSHDSACASA-N 291.347 3.019 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](C(F)(F)F)C1 71257523 YOQUBNMKWDSZLQ-MRVPVSSYSA-N 253.264 3.196 0 50 CGAA in-vitro C=CC(=O)N(Cc1cc(C)cc(OC)c1)[C@@H]1CC[C@@H]1F 1875389037 ZEYOIXKOJCPGSA-LSDHHAIUSA-N 277.339 3.019 0 50 CGAA Cn1cnc(-c2ccc(OC[C@H]3CCCCO3)cc2)c1 585120599 XPYRQXKLOWCXAJ-OAHLLOKOSA-N 272.348 3.035 0 50 CGAA CC[C@@H](NC(=O)CCc1cn[nH]c1)c1ccc(C)cc1C 1175974522 TWQRZTZGBTYAOL-MRXNPFEDSA-N 285.391 3.227 0 50 CGAA CCC(CC)C(=O)N1CCC[C@@H]1C[C@@H](O)c1ccco1 193133247 UCRBNFSOMXJEAB-ZIAGYGMSSA-N 279.380 3.130 0 50 CGAA CCO[C@@H](C)C(=O)N(Cc1ccsc1)c1cccnc1 193513666 CWRUAEGNLFVDKK-LBPRGKRZSA-N 290.388 3.101 0 50 CGAA COc1ccccc1/C=C1\N=C(c2ccc(F)cc2)OC1=O 315764 HMQFOOUOZKYFKF-UVTDQMKNSA-N 297.285 3.179 0 50 CGAA O=C(O)c1ccc2ccc(Br)cc2c1 117884139 LFABKBCBWUOHGM-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro O=C(O)[C@H](CCc1ccc(F)cc1)C(F)(F)F 16159508 BPFKBGMJHBFEOE-VIFPVBQESA-N 250.191 3.021 0 50 CGAA CSc1ccccc1C(=O)N1CC(=O)Nc2ccccc21 16489715 WEGCQOAZCWMFOZ-UHFFFAOYSA-N 298.367 3.007 0 50 CGAA CC(C)c1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1 659129877 AZTQFOYTRKIHHD-UHFFFAOYSA-N 289.375 3.183 0 50 CGAA O=C(c1ccccc1Cl)N1CCC[C@H]1c1ncc[nH]1 253423127 ZPXHXMQKKKIYJF-LBPRGKRZSA-N 275.739 3.040 0 50 CGAA Cc1ccoc1CN[C@H](c1nc(C2CC2)no1)C(C)C 266236560 WADNEKCNBGJMJI-ZDUSSCGKSA-N 275.352 3.335 0 50 CGAA COc1ccccc1OCCN1CC[C@@H](C)[C@H](C)C1 101771960 QTEPPUOVUCXBTM-ZIAGYGMSSA-N 263.381 3.052 0 50 CGAA COc1ccc(CCCC(=O)NC2CCCCC2)cc1 462862 CWBLTXRMPSNFEO-UHFFFAOYSA-N 275.392 3.467 0 50 CGAA COc1ccc(C(=O)O)cc1NCc1ccc(C)s1 4935130 OSFBIZPDAKSMIC-UHFFFAOYSA-N 277.345 3.375 0 50 CGAA CC12CC(CN1Cc1ccc3oc(C(=O)O)cc3c1)C2 663315986 QWOGUHKYNFFXMF-UHFFFAOYSA-N 271.316 3.115 0 50 CGAA c1cn2c(n1)CC[C@H](CN[C@@H]1CCC[C@H](C3CC3)C1)C2 328625861 DOLYOCWWCWVMTO-VNQPRFMTSA-N 273.424 3.004 0 50 CGAA COC1(c2noc([C@H]3CCN3C(C)(C)C)n2)CCCC1 952883272 SRPQCERYDHNBJL-LLVKDONJSA-N 279.384 3.031 0 50 CGAA O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1 139538 IHEOHRXLPNPFTP-UHFFFAOYSA-N 296.395 3.154 0 50 CGAA Clc1ccc(OCc2nc(-c3ccncc3)no2)cc1 296458 DXPSEJAAAVTTGJ-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA C[C@@H](Cc1ccccc1)OC(=O)c1ccccc1C(=O)O 409644 WKQOSERNPYFNDF-LBPRGKRZSA-N 284.311 3.173 0 50 CGAA COc1ccc(Cl)cc1C(=O)NCc1cccs1 460611 OHJVILLDEBQSCC-UHFFFAOYSA-N 281.764 3.340 0 50 CGAA COc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)cc(C)c2c1 758180 HUHRFTDCCYUAHY-BETUJISGSA-N 286.375 3.165 0 50 CGAA C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 1055203 KSQBRBVUPPGKFJ-JOYOIKCWSA-N 287.281 3.003 0 50 CGAA CCCCOC(=O)C(CC)(CC)C(=O)OCCCC 1655604 RTPCQAKIYNLFPG-UHFFFAOYSA-N 272.385 3.479 0 50 CGAA CCN(CC)CCOC(=O)Nc1cccc(Cl)c1 1671718 JPWHECYDSNDVDC-UHFFFAOYSA-N 270.760 3.230 0 50 CGAA O=C(NCCCc1ccccc1)Nc1ccccc1 1719446 JIWYHHOEZMXBEV-UHFFFAOYSA-N 254.333 3.441 0 50 CGAA COc1ccc([C@H](CC(=O)O)c2ccc(F)cc2)cc1 2442355 UCLJFGSDWVZMEH-OAHLLOKOSA-N 274.291 3.441 0 50 CGAA CC(C)c1ccccc1OCCCCCCNCCO 3315103 SCAJMFIEICUEJB-UHFFFAOYSA-N 279.424 3.331 0 50 CGAA COc1ccc(Cl)cc1NC(=O)c1c(C)noc1C 3533497 RMONMCHYMBJOCF-UHFFFAOYSA-N 280.711 3.206 0 50 CGAA Cc1cc(C)cc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)c1 4173911 GBBKLVNISBEAMH-BBWFWOEESA-N 291.435 3.306 0 50 CGAA CCCCN(CCCC)C(=O)[C@H]1CC=CC[C@H]1C(=O)O 4917653 KRKZCYPTRWNCDV-UONOGXRCSA-N 281.396 3.082 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc(C)c(F)c1 6396413 TVDLCTJBCHUMNJ-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA COC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1 10290784 NSZJASPOCNKRRN-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)c1 10541774 SQTKOGRLMLRLRW-KGLIPLIRSA-N 261.365 3.021 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c1 101637949 IWCNMURNWNDWFB-XOUADPBQSA-N 293.366 3.005 0 50 CGAA CS[C@@H](C)CCN(Cc1cnn(C)c1)CC(C)C 55413249 TXAJKAXPPUIHFA-ZDUSSCGKSA-N 269.458 3.020 0 50 CGAA CC[C@@H](NC1CCCC1)c1ccc(S(C)(=O)=O)cc1 65526719 NWRYRPXPSFCLNZ-OAHLLOKOSA-N 281.421 3.073 0 50 CGAA CCN(Cc1ccnc2ccccc12)CC1CCOCC1 65469504 QGLFFBAYYAOHQW-UHFFFAOYSA-N 284.403 3.483 0 50 CGAA CC(=O)NCc1ccc(-c2ccc(F)cc2Cl)nc1 65387132 RTTOJQGGRZHTJD-UHFFFAOYSA-N 278.714 3.177 0 50 CGAA c1cc2c(cc1-c1noc(CC[C@H]3CCCNC3)n1)CCC2 319046568 CMBHBKOZTLGNDZ-CYBMUJFWSA-N 297.402 3.158 0 50 CGAA CC1CCN([C@H](C)c2nc(Cc3ccccc3)n[nH]2)CC1 65372352 DRFVSMHPALMADC-CQSZACIVSA-N 284.407 3.188 0 50 CGAA c1ccc(SCc2nc(-c3cccnc3)no2)cc1 472275 VFJOWBNMUGGMJM-UHFFFAOYSA-N 269.329 3.424 0 50 CGAA O=C(c1ncc(F)cc1F)N1CC[C@@H]1c1ccccc1F 328596218 XMZVZNAPHDWUEP-CYBMUJFWSA-N 292.260 3.086 0 50 CGAA Cc1ccc(-n2nnnc2Cc2cccc(Cl)c2)cc1 6701464 XJWQWUPTRRZHGX-UHFFFAOYSA-N 284.750 3.215 0 50 CGAA OCCOc1ccc(OCc2sccc2Cl)cc1 253426951 CBQFXBOZACBTHW-UHFFFAOYSA-N 284.764 3.352 0 50 CGAA O=C(N[C@@H]1C[C@H]1C1CCCCC1)c1ccnc(C2CC2)n1 329889805 FDBVSFDMXOMSIO-DZGCQCFKSA-N 285.391 3.053 0 50 CGAA CC(C)CCC[C@@H]1CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1 216330609 ZVEOVTRRNBJHNK-UTUOFQBUSA-N 256.342 3.014 0 50 CGAA Brc1cncc(N2CCCc3occc3C2)c1 377161734 MUDYLUUZBZRBQK-UHFFFAOYSA-N 293.164 3.390 0 50 CGAA Cc1cc(O)c(C(=O)N(C)[C@H]2CCCc3ccccc32)cn1 318753035 VDCYWRINXXNETI-INIZCTEOSA-N 296.370 3.245 0 50 CGAA COC(=O)c1ccc(CCN(C)Cc2ccccc2)cc1 39083512 XOAZFYFHJQCZHA-UHFFFAOYSA-N 283.371 3.148 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3cccc(N)n3)c2)n1 32581919 LUPZPDICVGGDIM-UHFFFAOYSA-N 264.332 3.133 0 50 CGAA c1ccc2nc(N3CCC(c4cn[nH]c4)CC3)ccc2c1 377837630 PHSVBPQWIOBORL-UHFFFAOYSA-N 278.359 3.342 0 50 CGAA CC1=CCN(Cc2cnn(-c3cccc(F)c3)c2)CC1 215350213 NJVNXTHEXZOGDR-UHFFFAOYSA-N 271.339 3.163 0 50 CGAA COC[C@H]1CCCCN1Cc1cccc2[nH]ccc12 215972210 YFULBQRLUNPRPZ-CQSZACIVSA-N 258.365 3.169 0 50 CGAA CC[C@@H](O)C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1 72426651 SVADSXZBZVTIBN-QGZVFWFLSA-N 299.370 3.208 0 50 CGAA CC1=C(c2ccco2)CN(C(=O)c2oc(C)nc2C)CC1 241775933 RQJKJXSZIPDPCM-UHFFFAOYSA-N 286.331 3.204 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)cc(O)n1 133812007 JLWFNMCBNVZCLU-AWEZNQCLSA-N 290.407 3.384 0 50 CGAA O=C(O)[C@@H]1CCCc2sc(Nc3ccccc3)nc21 136601092 JOIXUFPFQRPNLX-SNVBAGLBSA-N 274.345 3.391 0 50 CGAA Cc1ccc([C@H](C)CN[C@@H](c2nncn2C)C(C)C)cc1 628271864 UDTKFWKYAADXQW-GDBMZVCRSA-N 286.423 3.214 0 50 CGAA CC(C)c1nc(CN2CC(Oc3ccc(F)cc3)C2)co1 97547617 ACDUNZLNHHZJHR-UHFFFAOYSA-N 290.338 3.200 0 50 CGAA Cc1ncnc(-c2ccc([C@H](C)N(C)C)cc2)c1C 97797432 XPXGJLQLSXSPRB-ZDUSSCGKSA-N 255.365 3.383 0 50 CGAA CCCc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96137662 GXVONRIEJBQXPL-ZDUSSCGKSA-N 258.321 3.193 0 50 CGAA CCc1ccc(CN2CC[C@@H](Cc3ccc(CO)cc3)C2)o1 91504553 WCTOEOAEQILLOJ-KRWDZBQOSA-N 299.414 3.399 0 50 CGAA COC(=O)Cc1ccc(-c2cc(F)cc(F)c2)cc1 97756988 RZDZNOWYGIIUIY-UHFFFAOYSA-N 262.255 3.347 0 50 CGAA O=C(c1ccccc1)[C@@H]1CCCN(c2ccc(F)cn2)C1 95504160 RXZLHRSJFYHYRE-CQSZACIVSA-N 284.334 3.320 0 50 CGAA Cc1ccnn1-c1ccccc1NCc1noc(C2CC2)n1 181900580 NLLPHBAAQQQONC-UHFFFAOYSA-N 295.346 3.053 0 50 CGAA COc1c(C)n(Cc2cccc3ccccc23)ccc1=O 252483521 FDJAZNCLVITQKU-UHFFFAOYSA-N 279.339 3.367 0 50 CGAA CCn1nc(-c2ccco2)nc1-c1ccc(C)nc1C 823599541 CJHMJRDYXUDBKH-UHFFFAOYSA-N 268.320 3.237 0 50 CGAA CCN(CC)[C@@H]1CCN(c2nc(C(F)F)cs2)C1 1875268501 GIYCDCADVGLQSL-SECBINFHSA-N 275.368 3.001 0 50 CGAA C[C@]1(c2cccc(-c3ccc4c[nH]nc4c3)c2)COC(=O)N1 1875339490 LZJLCRIBYMYZTL-QGZVFWFLSA-N 293.326 3.185 0 50 CGAA CN(Cc1cc(O)ccc1Cl)c1ccccc1CO 1559944069 FITRJDOYOCBWOY-UHFFFAOYSA-N 277.751 3.174 0 50 CGAA NC(=O)[C@H](Cc1ccc(Cl)cc1)SCc1ccco1 185480905 WJTGCGIZISHKDQ-ZDUSSCGKSA-N 295.791 3.263 0 50 CGAA Cc1cc(CN)cc(NC(=O)c2ncsc2C(C)C)c1 884369800 QBBSDMHSMXHFNZ-UHFFFAOYSA-N 289.404 3.286 0 50 CGAA Cc1ccc2c(C)cc(N3CCC(C)(O)CC3)nc2c1 274065072 NXQFWZZFTGBQST-UHFFFAOYSA-N 270.376 3.203 0 50 CGAA CNCc1ccccc1NC(=O)[C@H](C)c1cccs1 170048086 CYZMMILUDAKLOC-LLVKDONJSA-N 274.389 3.210 0 50 CGAA Cc1ccc(C)c(CN[C@H](Cc2ccccc2)C(=O)O)c1 170090699 HLFNUIPCPVKDOG-QGZVFWFLSA-N 283.371 3.089 0 50 CGAA CC[C@H](N[C@@H]1CCOc2ccc(F)cc21)c1nccn1C 188597971 CREOAKGCLDJOMN-UONOGXRCSA-N 289.354 3.124 0 50 CGAA Oc1nc2ccccc2cc1CNc1ncccc1F 195311921 FTIIGRFTKBEIAE-UHFFFAOYSA-N 269.279 3.087 0 50 CGAA c1ccc([C@@H]2CN(Cc3cccnc3)C[C@H](C3CC3)O2)cc1 1529119960 PCJHLJUYHQBRTJ-RBUKOAKNSA-N 294.398 3.434 0 50 CGAA CN(C(=O)c1cc2ccccc2o1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529112925 VQJAFDHGRNSWMN-NMWPEEMBSA-N 299.370 3.054 0 50 CGAA CCC(=O)N1CCC(CSc2nc(C)cs2)CC1 1615618457 YVTMPWQOLFLMSN-UHFFFAOYSA-N 284.450 3.192 0 50 CGAA COCCCCN(C)C(=O)c1cccc(C(C)(C)C)c1N 1616032397 NEXYFRNYOSKJCJ-UHFFFAOYSA-N 292.423 3.065 0 50 CGAA CCCCN(C(=O)c1cccnc1)c1ccccc1C(=O)O 15922194 QJBIFIXGNOEARP-UHFFFAOYSA-N 298.342 3.227 0 50 CGAA CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(C)o1 1857682462 QIGDUBNTEIMKJR-YSVLISHTSA-N 291.391 3.284 0 50 CGAA O=C(O)c1cc2c(OCc3ccccc3)cccc2[nH]1 2558068 GSXFWBDVTDHJFZ-UHFFFAOYSA-N 267.284 3.445 0 50 CGAA in-vitro Cc1ccc2c(c1C)N(S(=O)(=O)c1ccoc1)CCC2 332006335 FEBZQKAXJVUQAM-UHFFFAOYSA-N 291.372 3.038 0 50 CGAA Cc1cc(C)n(CCCNc2ccncc2Cl)n1 135773722 NOXDCIZLPBFYGC-UHFFFAOYSA-N 264.760 3.051 0 50 CGAA O=C(O)/C=C\C(=O)Nc1ccccc1Oc1ccccc1 31961666 RPJXGBNRWSCLPW-KHPPLWFESA-N 283.283 3.058 0 50 CGAA C[C@@H]1CCC[C@H](CCN(C)C)N1C(=O)c1ccc(Cl)o1 585125911 ILDVMSRYRUULKX-VXGBXAGGSA-N 298.814 3.268 0 50 CGAA COc1cccc([C@H](C)C(=O)Nc2nccnc2C2CC2)c1 906418419 OMXVQTUBBFHPAH-NSHDSACASA-N 297.358 3.105 0 50 CGAA O=Cc1cccc(-c2cnn([C@@H]3CCCCO3)c2)c1 854207953 RJFPGNBEVSTMSG-HNNXBMFYSA-N 256.305 3.062 0 50 CGAA Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)c(C)s1 56367 QBQGXEBUTHBFST-UHFFFAOYSA-N 285.365 3.305 0 50 CGAA Cc1ccc(C)c(NC(=O)C[C@@H](C)[C@H]2CCCO2)c1 35483 BWFIYWQDWXHQQB-UKRRQHHQSA-N 261.365 3.447 0 50 CGAA CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 96537 CYIVBBGXBGMIPL-HNNXBMFYSA-N 297.354 3.225 0 50 CGAA Cc1cccc(C)c1OC[C@H](O)Cn1cnc2ccccc21 182428 RKHMIJHPHVPLCO-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA CCN(CC)C(=O)c1ccc(C(=O)c2ccccc2)cc1 211374 ADSJIDIMDOQATJ-UHFFFAOYSA-N 281.355 3.400 0 50 CGAA CC1=NN(C(=O)OC(C)(C)C)[C@@](O)(c2ccc(C)cc2)C1 237486 XZXKFSJGLQYDGY-INIZCTEOSA-N 290.363 3.157 0 50 CGAA O=C(CCC1CCCC1)N1CCN(c2ccccc2)CC1 269656 CUIKKQVMJRGCEF-UHFFFAOYSA-N 286.419 3.306 0 50 CGAA CCOc1ccc(C(=O)Nc2ccccn2)cc1Cl 272517 UAJRHKNMSWIRRO-UHFFFAOYSA-N 276.723 3.386 0 50 CGAA Cc1ccc(OCc2nc(-c3ccccn3)no2)c(C)c1 352233 IPPQQROBSVDLPC-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA COc1cc(OC)cc(C(=O)Nc2nc(C)c(C)s2)c1 371667 YZQBRBBINHJCKE-UHFFFAOYSA-N 292.360 3.029 0 50 CGAA COc1ccc(OC)c(NC(=O)Oc2ccc(F)cc2)c1 400296 NQBIDJMKLVWMIO-UHFFFAOYSA-N 291.278 3.454 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)CCc1ccccc1 442898 BGXPIJLLVRYWOL-UHFFFAOYSA-N 282.343 3.216 0 50 CGAA O=C(COc1ccc(F)cc1)Oc1cccc2cccnc12 469203 RXQKWGJZGNVITL-UHFFFAOYSA-N 297.285 3.358 0 50 CGAA Cc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 473312 MKCCQGXVOIRCLO-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)C2=O 2206293 WSDFNKPPSKGMIP-SECBINFHSA-N 257.333 3.064 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2occc2C)c(C)c1 2532386 FWBKDNZKHPYYIE-UHFFFAOYSA-N 288.372 3.332 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1 3607456 KGUSGWWGTIXROK-LBPRGKRZSA-N 289.762 3.424 0 50 CGAA COc1cccc(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c1 4292056 QBPXZNPRRJSJOJ-GOSISDBHSA-N 294.354 3.393 0 50 CGAA O=C(O)c1ccc(C(=O)O)c(-c2ccc(Cl)cc2)c1 4697344 BLJHBSZFZBFGFY-UHFFFAOYSA-N 276.675 3.403 0 50 CGAA CN(C)c1ccc(NC(=O)c2c(F)cccc2F)cc1 4842970 CPCSRVAFDPCJDM-UHFFFAOYSA-N 276.286 3.283 0 50 CGAA O=C(CCc1ccccc1)Nc1ccc2[nH]ncc2c1 6448654 FAKNWYZWXPPLOQ-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA CC(=O)Nc1cc(C(=O)NC2CCCCCC2)ccc1C 6704472 CRTOZFFLUIBSEW-UHFFFAOYSA-N 288.391 3.406 0 50 CGAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)/C=C\C(=O)O)cc1 100156428 MMBXDVKRIPMJCB-QMZLHQMTSA-N 275.348 3.018 0 50 CGAA CC(=O)c1cnc(Nc2ccc(C)cc2C)nc1C 9096643 HLLCCBFMHJXUHT-UHFFFAOYSA-N 255.321 3.348 0 50 CGAA O=C(NCc1ccco1)Nc1cnc2ccccc2c1 9874515 RNVVFMKEMVDXEZ-UHFFFAOYSA-N 267.288 3.150 0 50 CGAA CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101899263 BNDZQOADRKVELB-CAOSSQGBSA-N 297.398 3.347 0 50 CGAA Fc1ccc(-n2c(S)nnc2C2CC2)cc1Cl 20590897 SZWNTYZRIYRJPK-UHFFFAOYSA-N 269.732 3.226 0 50 CGAA CCOC(=O)NCCCCN[C@@]1(C)[C@H]2CC[C@@H](C2)C1(C)C 104120955 GJUJIQINGYSODN-ZQIUZPCESA-N 296.455 3.317 0 50 CGAA COc1ccc(/C=C2/SC(=O)NC2=O)c2ccccc12 22064163 FTSZBNQJXYIMDT-MDWZMJQESA-N 285.324 3.172 0 50 CGAA O=C(O)c1cc(O)cc(-c2ccc(-c3ccn[nH]3)cc2)c1 67743014 GIJWJRMXNNIHTP-UHFFFAOYSA-N 280.283 3.148 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cc(F)ccc1F 250748409 JIALWVGCANPZHL-KMUNFCNLSA-N 295.329 3.183 0 50 CGAA CCn1nc(C(C)C)cc1-c1nc(Cc2ccccc2)n[nH]1 65387073 COSPIAAEKHSZJU-UHFFFAOYSA-N 295.390 3.402 0 50 CGAA c1cc2cc(-c3nc(CCCN4CCCC4)no3)ccc2[nH]1 20453680 RLNYGGIMGNUTJL-UHFFFAOYSA-N 296.374 3.246 0 50 CGAA C[C@@H](CC1CCOCC1)NC[C@H]1CCO[C@@H]1C(C)(C)C 328630834 QGOBXUQSYCXSKL-IMJJTQAJSA-N 283.456 3.232 0 50 CGAA C1CCc2[nH]c([C@H]3CCCN3CC3CCC3)nc2C1 328626097 DVASYAWYRKJDOC-OAHLLOKOSA-N 259.397 3.226 0 50 CGAA C[C@@H](CCCC(C)(C)O)CCN[C@H]1CCSC1 32520405 BNZIGBVZQQFVCX-STQMWFEESA-N 259.459 3.049 0 50 CGAA CC(=O)SC1CCN(C(=O)OCc2ccccc2)CC1 38683985 JWYKWBXEAKBIJY-UHFFFAOYSA-N 293.388 3.067 0 50 CGAA CCN(Cc1cc(CN(C)C)cs1)C[C@H]1CCCCO1 215040420 VOYKAMUZMJEBFQ-OAHLLOKOSA-N 296.480 3.201 0 50 CGAA Cc1ccc2c(c1)cc(CN(C)Cc1ncc(C)[nH]1)n2C 215702768 SWDDJHZMQNEFCQ-UHFFFAOYSA-N 282.391 3.150 0 50 CGAA CC(C)SCCN1CCCC[C@@H]1CCc1nccn1C 77451970 JYTVOINLBYPEED-OAHLLOKOSA-N 295.496 3.349 0 50 CGAA COc1cc(CN(C)[C@@H](C)c2ccccn2)ccc1F 216185119 FWLJQPGZIPDFIY-LBPRGKRZSA-N 274.339 3.422 0 50 CGAA Cc1cc(C(=O)N2C[C@H](C)Oc3ncccc32)sc1C 158380569 MZSPSSFYCLJLRV-JTQLQIEISA-N 288.372 3.188 0 50 CGAA Cc1noc(C)c1CN[C@@H]1CCOc2ccc(F)cc21 178631017 OSUOKPLAFPXMPD-CQSZACIVSA-N 276.311 3.044 0 50 CGAA C[C@H](NC(=O)N1CCc2cc(F)ccc2C1)c1ccccn1 179566446 MYRMQXCJADVDHX-LBPRGKRZSA-N 299.349 3.050 0 50 CGAA CCc1noc([C@@H]2CCCN2Cc2coc(C(C)C)n2)n1 97179361 QVQUQKPPGWSVJV-LBPRGKRZSA-N 290.367 3.081 0 50 CGAA Cc1ccnc(NCc2nc(C(C)(C)C)cs2)n1 95375141 AQCASZLNRUEODY-UHFFFAOYSA-N 262.382 3.151 0 50 CGAA C[C@@H](c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1)N(C)C 96130386 BMDRKRXMOHTSQT-QMMMGPOBSA-N 284.285 3.113 0 50 CGAA COc1ccc(-c2ccccc2C(=O)N(C)C)cc1OC 96162634 PEMARRBNFDAMJI-UHFFFAOYSA-N 285.343 3.073 0 50 CGAA CC(C)Cn1cc(C(=O)Nc2ccc3c(c2)CCCO3)cn1 180898633 PYLWCVBZMHTKKZ-UHFFFAOYSA-N 299.374 3.116 0 50 CGAA Cc1nc[nH]c1CN1CCC[C@@H](c2ccccc2)C1 97660463 QPXUMIOLEFEINN-OAHLLOKOSA-N 255.365 3.098 0 50 CGAA CC[C@@H]1c2ccsc2CCN1C(=O)[C@H]1CC[C@@H](C)O1 246133268 ZRXJGFUEYGCAAO-RAIGVLPGSA-N 279.405 3.151 0 50 CGAA CCC[C@@H](C)NS(=O)(=O)c1cc(C)c(C)cc1C 252507930 WXPSRVXGOKKCMS-CYBMUJFWSA-N 269.410 3.079 0 50 CGAA C[C@]12CC[C@@H]3[C@H](C[C@H](O)[C@]45C[C@@H]4CC[C@]35C)[C@@H]1CC[C@@H]2O 257346295 XPHGBPFEVNHDGX-ZHNWCQRMSA-N 290.447 3.361 0 50 CGAA CCn1c(C)cc(C(=O)N[C@@H](C)c2cccc(C)n2)c1C 534656727 PSTBFYKZQAASIH-ZDUSSCGKSA-N 285.391 3.319 0 50 CGAA O=C(O)Cc1cc(Cl)c(Cl)c(OC(F)F)c1 263625395 ZNKJXJWMUWJCNJ-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA COc1ccc(-c2cc(C=O)ccc2F)cc1C=O 725242420 BKMXINBLBCDCQU-UHFFFAOYSA-N 258.248 3.126 0 50 CGAA CC(C)OCc1nc(O)c2ccc(Br)cc2n1 585137324 SGMSCLGPTVJZDM-UHFFFAOYSA-N 297.152 3.023 0 50 CGAA O=C(N[C@@H]1CCOc2ccccc21)[C@@H]1C[C@H]1c1ccco1 685945211 HSXCWJQZKFZFNT-MGPQQGTHSA-N 283.327 3.023 0 50 CGAA C[C@@H]1CC[C@H](N(C=O)Cc2c[nH]nc2-c2ccsc2)C1 1875324858 DPIJEEKXVBTFOU-RISCZKNCSA-N 289.404 3.285 0 50 CGAA Cc1cccc(N2CCC(N(C)Cc3cc[nH]n3)CC2)c1C 952962213 AWOBHXQWOAJLEW-UHFFFAOYSA-N 298.434 3.127 0 50 CGAA CC(C)[C@@](C)(O)C(=O)N(C)CCc1cccc2ccccc12 170598183 AFFTXPLKRBVEPC-LJQANCHMSA-N 299.414 3.248 0 50 CGAA C[C@H]1CCCCN1C[C@@H]1CCCN(C2CCC2)C1 170590928 MRFJFBMVMXMZCK-GJZGRUSLSA-N 250.430 3.125 0 50 CGAA CC(=O)c1c(F)cccc1NCc1cccc(CO)c1 189826115 VBGKOAIGQPNOAL-UHFFFAOYSA-N 273.307 3.133 0 50 CGAA CCCn1ncnc1-c1cnc2cc(F)ccc2c1 1875243709 UDWVLZMXRVLSRB-UHFFFAOYSA-N 256.284 3.042 0 50 CGAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccc(F)cc1)C2 1704338793 GHEYAUWAJUQRIP-WBVHZDCISA-N 291.366 3.247 0 50 CGAA C=Cc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 328596168 VREFMDVGVJRUKX-UHFFFAOYSA-N 289.356 3.139 0 50 CGAA Oc1ccc(Br)cc1OC(F)(F)F 15444600 GYXNTPVMXGBRQW-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA in-vitro CCO[C@H](C)c1nnc2n1-c1cc(C)c(Cl)cc1OC2 1772819236 QWJIDHWKPBYYDF-SECBINFHSA-N 293.754 3.219 0 50 CGAA COc1ccc(OC[C@H](C)NC(=O)c2cccc(C)c2)cc1 13672819 LXTJJJJDIOWYED-AWEZNQCLSA-N 299.370 3.201 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)Cc1ccccc1F 16605478 IFUSFLFOBBVLIG-GFCCVEGCSA-N 269.319 3.346 0 50 CGAA CC(C)c1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C)cc1 19771283 RMIYJCRPEXMDGJ-MAUKXSAKSA-N 272.436 3.479 0 50 CGAA COC[C@@H]1CCCN(C(=O)c2cc(CC(C)C)c[nH]2)CC1 412417772 ZOMOQMGSCWLISC-CQSZACIVSA-N 292.423 3.102 0 50 CGAA Cc1nc2c(C(=O)NCCC3=CCCCCC3)ccnc2[nH]1 333334814 ZEDIGSKLYIGOJS-UHFFFAOYSA-N 298.390 3.277 0 50 CGAA Clc1ccccc1-n1cc(-c2nc(C3CC3)no2)cn1 545609844 UWRCITPXHGGJNC-UHFFFAOYSA-N 286.722 3.453 0 50 CGAA CC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1)c1ccncc1 158253231 YWOBNXJGHAZXQC-CZUORRHYSA-N 284.359 3.116 0 50 CGAA C[C@H](C1CC1)n1cc(NCc2cccc3nsnc23)cn1 1656133228 QYGJKJXRAMRJNY-SNVBAGLBSA-N 299.403 3.471 0 50 CGAA CCCC[C@H](CC)COC(=O)c1nc[nH]c2nccc1-2 850007624 KSYZNWLYIWERJB-NSHDSACASA-N 275.352 3.283 0 50 CGAA CC(C)C[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 170050467 YINYIAXBMIXKKX-CVEARBPZSA-N 274.408 3.114 0 50 CGAA Cc1cccc(C(=O)O)c1NC(=O)[C@H](C)Oc1ccccc1 77436 CHYFSZSDACGJBC-LBPRGKRZSA-N 299.326 3.099 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1 119720 NOGYRXGVPQRMQE-NSHDSACASA-N 289.306 3.240 0 50 CGAA Cc1ncsc1CCN(C)C(=O)c1ccc2ccccn12 2356139403 XFWAXHZVCXQTNT-UHFFFAOYSA-N 299.399 3.019 0 50 CGAA COc1cnccc1-c1ccc(C(=O)N[C@H]2C=CCC2)cc1 2356161621 BWXIMEZRQVIJGJ-HNNXBMFYSA-N 294.354 3.206 0 50 CGAA O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1 4670141 OKUKAJBNKVCXOV-UHFFFAOYSA-N 275.735 3.328 0 50 CGAA Cc1cc(C)nc(NC(=O)c2oc3ccccc3c2C)n1 4750419 OVQRDZKDSHBFFQ-UHFFFAOYSA-N 281.315 3.400 0 50 CGAA CCN(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C 4943836 IKCVWBNCLWGDMJ-UHFFFAOYSA-N 287.363 3.131 0 50 CGAA C[C@@H]1CCc2c(sc(N)c2C(=O)NC2CCCC2)C1 6250391 CIHLDIUSCNHWKX-SECBINFHSA-N 278.421 3.128 0 50 CGAA Clc1cccc(CNCC2CCNCC2)c1Cl 10434727 YILRVDSNZUYDGP-UHFFFAOYSA-N 273.207 3.083 0 50 CGAA CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72117669 KYHQZIPZIWQDQC-AWEZNQCLSA-N 299.374 3.337 0 50 CGAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCN(C2CC2)c2ccccc21 249491591 FKLRDMXINAWMGP-HALDLXJZSA-N 282.387 3.048 0 50 CGAA COc1ccc(CN2CC[C@@H](CO)[C@@H]2C)c2ccccc12 425961155 ALLYMBGZNBXLBC-ZFWWWQNUSA-N 285.387 3.051 0 50 CGAA Brc1cnc2c(Br)ccnc2c1 34617158 NWJHKNUMXALBDR-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA CCN(CC=C(C)C)C[C@@H]1COc2ccccc2O1 253392636 NCUJVEJVQJVTSK-CQSZACIVSA-N 261.365 3.115 0 50 CGAA CCCCN1CCN(CC[C@H](C)c2ccc(C)o2)CC1=O 215588050 DTUHHPXHYCUCTF-AWEZNQCLSA-N 292.423 3.026 0 50 CGAA CCCO[C@H]1CCCN([C@@H]2CCc3ccccc3C2)C1 32516027 SCBWZQBYFRWOSB-MSOLQXFVSA-N 273.420 3.435 0 50 CGAA CNc1cc(-c2nc3ccccc3o2)c2cc[nH]c2n1 72468391 RADGZMKBGZCDPR-UHFFFAOYSA-N 264.288 3.413 0 50 CGAA C[C@@H](NCCc1ccc2[nH]ccc2c1)[C@@]1(C)CCCO1 239762109 CKVPOQIRZSLGGB-CXAGYDPISA-N 272.392 3.258 0 50 CGAA CC(C)Cc1cc(-c2nccn2CCc2cccnc2)[nH]n1 71752131 WXVUELFPVWOOJA-UHFFFAOYSA-N 295.390 3.109 0 50 CGAA C[C@H](Cc1cccnc1)n1ccnc1-c1cccnc1 71589619 ZXVXTYXKWSBVCN-CYBMUJFWSA-N 264.332 3.144 0 50 CGAA CN(Cc1cccnc1)[C@H]1CCCN(c2ccccc2)C1 177052679 GNSBCCLZHHUWMW-SFHVURJKSA-N 281.403 3.182 0 50 CGAA O=C1NC2(CCCCCCC2)NN1c1ccc(F)cc1 334160813 MWWLFVJBFTXOHO-UHFFFAOYSA-N 277.343 3.301 0 50 CGAA Cc1ccc(C[C@@H]2COc3ccccc3C2)c(C)n1 91562775 OILUOAZICABXGB-AWEZNQCLSA-N 253.345 3.492 0 50 CGAA Cc1cc(C(=O)NCCCCc2ccccn2)c(C)o1 244748522 OJCAPVJWIALFDO-UHFFFAOYSA-N 272.348 3.044 0 50 CGAA Cc1csc(CCNC(=O)c2nc(C(C)C)cs2)n1 534647865 FELDJVINYQBCJK-UHFFFAOYSA-N 295.433 3.004 0 50 CGAA COC(=O)[C@@H](C)c1ccc(C(=O)CC(C)(C)C)c(O)c1 575362692 DVYBXAFLGWQUSI-JTQLQIEISA-N 278.348 3.288 0 50 CGAA Cc1cc2cccc(C(=O)N(C)CCCn3cccn3)c2o1 584893873 GPPKBHVNDMLGCS-UHFFFAOYSA-N 297.358 3.100 0 50 CGAA Cc1nc2ccc(CC(=O)N3C[C@H]4CCC[C@@H](C4)C3)cc2[nH]1 670450450 KOSVWTLIXFGPKZ-GJZGRUSLSA-N 297.402 3.062 0 50 CGAA Cc1nc(CNc2ccc3c(c2)CCCC(=O)N3)oc1C 1875284952 WVNMELHBZJOHJG-UHFFFAOYSA-N 285.347 3.178 0 50 CGAA C[C@H]1C[C@@H]1N1CCN(C[C@@H]2CCc3ccccc32)C[C@@H](C)C1 1875391839 JVBMEZPWPOTBIT-JMVFIXPQSA-N 298.474 3.379 0 50 CGAA CC(C)(C)COc1ncccc1-c1cc(CO)ccn1 1875313093 HEQZFKMSFVTSFJ-UHFFFAOYSA-N 272.348 3.061 0 50 CGAA CCCc1cc(CNCc2cc3ccccc3nc2O)on1 952976253 ZCKKJDSBOIQEIM-UHFFFAOYSA-N 297.358 3.171 0 50 CGAA Clc1ccc(CCN2CCC[C@H]2Cn2ccnc2)cc1 241316952 LWJQCZZRRJJSKL-INIZCTEOSA-N 289.810 3.244 0 50 CGAA CC(F)(F)CNc1nnc(-c2cccc(Cl)c2)o1 1333717770 CUBJOWFHEUNWTR-UHFFFAOYSA-N 273.670 3.457 0 50 CGAA CC(C)[C@@H]1CN(C(=O)[C@@H](C)c2cnccn2)c2ccccc21 585129362 GYXSHPKXFQCAQB-ZFWWWQNUSA-N 295.386 3.367 0 50 CGAA CN(CCCn1cccc1)[C@H](c1ccccn1)C1CC1 1506397196 JEIPZDVFRYQZNX-KRWDZBQOSA-N 269.392 3.356 0 50 CGAA CCc1nc(N2CCC[C@H](c3nc4ccccc4o3)C2)no1 1506399386 MRSBUUSWMHIAOS-NSHDSACASA-N 298.346 3.157 0 50 CGAA CCCn1/c(=N/C(=O)c2ccc(C)cc2)[nH]c2ccccc21 274177 UTILZSJXYALFBQ-UHFFFAOYSA-N 293.370 3.429 0 50 CGAA CCc1cnc(C)nc1NC[C@@H](c1ccc(C)cc1)N(C)C 1529145270 GCHLYXXSYFBNEX-KRWDZBQOSA-N 298.434 3.371 0 50 CGAA CNC(=O)c1cc(-c2ccc(O)cc2C)ccc1Cl 1772705149 FQEDYZSLCVOTLD-UHFFFAOYSA-N 275.735 3.381 0 50 CGAA C[C@@H](NC(=O)CCC1CCCCC1)[C@@H]1CCCO1 12383261 SFDKHJVQENOTTA-OCCSQVGLSA-N 253.386 3.031 0 50 CGAA CCCCn1cc(O)c(-c2nc3ccccc3[nH]2)c1N 169689653 UVQLLPLSWAZAHK-UHFFFAOYSA-N 270.336 3.119 0 50 CGAA O=c1c(Cl)c(Cl)cnn1Cc1ccccc1Cl 121549 OCSOJUHXYHYEKJ-UHFFFAOYSA-N 289.549 3.252 0 50 CGAA in-vitro COC(=O)c1ccc(COc2ccc(OC)cc2)cc1 191702 AJIIUBLJJQSFMS-UHFFFAOYSA-N 272.300 3.061 0 50 CGAA COc1ccccc1OCCN1CC[C@H](C)[C@@H](C)C1 6704086 QTEPPUOVUCXBTM-KBPBESRZSA-N 263.381 3.052 0 50 CGAA CN(Cc1ccc(Cl)c(F)c1)CC1CCOCC1 127622073 ARFLRCQMZBBZHY-UHFFFAOYSA-N 271.763 3.338 0 50 CGAA CN([C@H]1C[C@H](O)C1)[C@H]1CCc2c(Cl)cc(Cl)cc21 2325827203 ZBZXUYCBYMVLQY-BHDSKKPTSA-N 286.202 3.436 0 50 CGAA Cn1ncc2ncc(-c3ccnc(C(F)(F)F)c3)cc21 2325863176 YJGUCBZNMKPJCQ-UHFFFAOYSA-N 278.237 3.049 0 50 CGAA COc1ccc(-c2cnc3[nH]c(=N)ccc3c2)cc1C 2325864968 HNIVCTGCGMCDSG-UHFFFAOYSA-N 265.316 3.026 0 50 CGAA O=Cc1cccc(OCCCOc2ccccc2)c1 41326563 WULFJJQDRUCEHQ-UHFFFAOYSA-N 256.301 3.347 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1ccc(OC)cc1 181834 GFLDQOSXBONIGL-UHFFFAOYSA-N 291.372 3.058 0 50 CGAA CC1=C[C@H](C)C2(COC(c3ccc[n+](C)c3)OC2)[C@@H](C)C1 273319 YLPVKFCCZWGVGJ-QEFXCSQDSA-N 288.411 3.165 0 50 CGAA CC(=O)CC(=O)Nc1ccccc1-c1ccccc1 449255 VCCNAPAOKUSZGC-UHFFFAOYSA-N 253.301 3.271 0 50 CGAA Cc1c(Cl)cccc1-n1cnc2ccccc2c1=O 617564 KACHPUAJIOFHGY-UHFFFAOYSA-N 270.719 3.348 0 50 CGAA C[C@H](O)c1cccc(NC(=O)NC2CCCCC2)c1 1740955 DBVLQVBDHFGVQV-NSHDSACASA-N 262.353 3.194 0 50 CGAA CC(=O)c1ccc(OC(=O)Cc2ccccc2)cc1 2900641 GKTSXJMEZDZHNC-UHFFFAOYSA-N 254.285 3.037 0 50 CGAA CO[C@@](C)(c1ccccc1)[C@](C)(O)c1ccccc1 3132704 NACJJXQFPDJAQO-SJORKVTESA-N 256.345 3.456 0 50 CGAA O=C(NC1CCCCC1)[C@H]1CCCN1C1CCCCC1 3154185 ZYXBLRKPGWIWAU-MRXNPFEDSA-N 278.440 3.232 0 50 CGAA C[C@H](CCCC(C)(C)O)N[C@@H]1CCc2ccccc2C1 3683442 CJSJGJXCOQSPIM-RHSMWYFYSA-N 275.436 3.463 0 50 CGAA Cc1ccc(NC(=O)CCN2CCC[C@@H](C)C2)cc1 4724915 VHHJIBFVHLXRRD-CQSZACIVSA-N 260.381 3.056 0 50 CGAA Cc1c(Cl)c(Cl)c2c(c1Cl)NC(=O)CO2 10860306 TYUMQRYLLGTGOE-UHFFFAOYSA-N 266.511 3.286 0 50 CGAA Cc1ccc(CNc2ccc(C[C@H](C)C(=O)O)cc2)nc1 417616806 ZLJYNVXORFBHTN-ZDUSSCGKSA-N 284.359 3.265 0 50 CGAA C[C@H]1C[C@H](c2nc(-c3cc[nH]c4nccc3-4)no2)C[C@@H](C)O1 351152079 JAQJLKKFVZNIFB-JGPRNRPPSA-N 298.346 3.236 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCc2ccoc2)cc1 53020715 BEAUVKPSDBZLMZ-GFCCVEGCSA-N 275.373 3.385 0 50 CGAA CN(C)c1ccc([C@H](O)c2cccc(Cl)c2)cc1 4242423 CQDHNJUPOKRHNV-HNNXBMFYSA-N 261.752 3.488 0 50 CGAA Cn1cc(NCc2nc3c(s2)CC(C)(C)CC3)cn1 119681383 OUGXSFQBQWLUMY-UHFFFAOYSA-N 276.409 3.004 0 50 CGAA CCC[C@](C)(O)c1nc(-c2ccccc2Cl)no1 328595595 YWDWGJZTNGHONV-ZDUSSCGKSA-N 266.728 3.398 0 50 CGAA CC(C)(C)c1cc(NC(=O)[C@@]2(C)CC2(Cl)Cl)no1 2770695 LIHYDAYPLPPHTA-LLVKDONJSA-N 291.178 3.495 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2c(c1)CCC2 2871176 VIBJMORCVIRPFH-HUUCEWRRSA-N 287.359 3.005 0 50 CGAA CN(Cc1ccccc1)c1ccc2oc(=O)ccc2c1 71783158 GRLVFJXDGGKERK-UHFFFAOYSA-N 265.312 3.429 0 50 CGAA C[C@@]1(O)N(Nc2ccccc2F)C(=O)OC12CCCCC2 4784098 FNZNDRPBFCIJNW-AWEZNQCLSA-N 294.326 3.016 0 50 CGAA COCCCC1CCN(Cc2ccc(OC)cc2F)CC1 215146189 UMMMUUBVQVALLY-UHFFFAOYSA-N 295.398 3.473 0 50 CGAA CN1CC[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 334270678 STSLSMOJBBRHHI-SNVBAGLBSA-N 297.280 3.175 0 50 CGAA Cc1[nH]c2c(CN3CC(N4CCCCC4)C3)cccc2c1C 215965924 JYUGCGFVRSMLSW-UHFFFAOYSA-N 297.446 3.455 0 50 CGAA COc1ccc(NC(=O)[C@H]2CCCSC2)c(C)c1 335715577 PXUVLJJLYUCHKR-NSHDSACASA-N 265.378 3.085 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2c2cccnc2)c(C)n1C 336437565 SXWNMHSOQHWHQY-MRXNPFEDSA-N 283.375 3.014 0 50 CGAA CC[C@@H](Nc1cc(C)nc2cc(C)nn12)c1ccncc1 72435960 SCIFHYHNCFKWTC-CQSZACIVSA-N 281.363 3.304 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](CCC2CC2)[C@@H]1C(=O)O 221031204 CCTOBRPOSHPLBK-CHWSQXEVSA-N 297.395 3.277 0 50 CGAA CCOC(=O)c1cnc2ccc(Cl)cc2c1S 40175671 FQHZQPJAKYHVMF-UHFFFAOYSA-N 267.737 3.354 0 50 CGAA COC(=O)N1CCc2cc3ccccc3cc2CC1 45070214 NSDFWRRFBCXXAB-UHFFFAOYSA-N 255.317 3.007 0 50 CGAA CCCCc1nc(CN(C)C[C@H]2CCCO2)c(Cl)[nH]1 193674610 DXBOSNXIUQYJLU-LLVKDONJSA-N 285.819 3.017 0 50 CGAA CCc1cnc(NC2CCN(c3cccc(C)c3)CC2)nc1 95383078 OFEYLQAVFRHFGD-UHFFFAOYSA-N 296.418 3.428 0 50 CGAA CC(C)CN(Cc1ccco1)Cc1nccn1C1CC1 244641251 GMGOAOWNYPCXGO-UHFFFAOYSA-N 273.380 3.469 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCCc2cc(C(=O)O)ccc21 260067919 VVSHRVDXXOYUJP-ZDUSSCGKSA-N 291.347 3.287 0 50 CGAA Cc1ccc(C)n1CCCCCC(=O)Nc1ncc[nH]1 263588246 QUEHLQIDILGBDM-UHFFFAOYSA-N 274.368 3.027 0 50 CGAA c1cnc2c(OCCN[C@H]3CCCSC3)cccc2c1 534579734 CJTFKCYOIYQOOR-AWEZNQCLSA-N 288.416 3.099 0 50 CGAA CCCCn1nc(C(C)C)nc1CCc1ccncc1 670461420 XACRAKJWIUCEIG-UHFFFAOYSA-N 272.396 3.382 0 50 CGAA Oc1cccc(-c2cc(-c3nc(C4CCC4)no3)no2)c1 874435578 YHMCOCSNYZRFJW-UHFFFAOYSA-N 283.287 3.365 0 50 CGAA Cc1c[nH]c(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)c1 1875356169 IAFJJEQAYOHVAC-UHFFFAOYSA-N 294.358 3.378 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1cccc(NC(=O)C(C)C)c1 1875381467 WDPJOCYPTVDFJZ-HNAYVOBHSA-N 290.407 3.000 0 50 CGAA O=S(=O)(c1ccc(Br)cc1)C1CCCC1 71494886 FEVMOUOFLLDHPH-UHFFFAOYSA-N 289.194 3.165 0 50 CGAA in-vitro CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CCSC2)C1(C)C 170621429 LJINKICUCMCUEP-IJLUTSLNSA-N 254.395 3.274 0 50 CGAA O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)N1CCC[C@H](c2cccnc2)C1 633532657 CDRSHQBECNLLAG-TXCZRRACSA-N 284.403 3.224 0 50 CGAA CCOC1CC(c2nc(C3(c4ccncc4)CCC3)no2)C1 656035588 MUUVKDQCAAKQJT-UHFFFAOYSA-N 299.374 3.217 0 50 CGAA Cc1c(F)ccc(Cl)c1NS(=O)(=O)c1ccoc1 336478099 KBPXRRNCFWAWIN-UHFFFAOYSA-N 289.715 3.181 0 50 CGAA O=C(O)c1cc(Br)c2ccccc2c1 142101342 MSWOSGXPFKDJRE-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro CCn1ccc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 1616036665 QUIXGXJKCFPNFP-LBPRGKRZSA-N 279.384 3.018 0 50 CGAA CN(Cc1cccc2ccccc12)C[C@@H]1CCC(=O)N(C)C1 1772810903 QIZHGZVEDYIPGR-HNNXBMFYSA-N 296.414 3.140 0 50 CGAA CSCc1nnc2sc(-c3cc(C)cc(C)c3)nn12 1772491341 CDISNKQYRWVWSR-UHFFFAOYSA-N 290.417 3.333 0 50 CGAA O=C(OCc1ccc(F)cc1)c1cc(=O)[nH]c2ccccc12 11461364 XERMHEPRFYSTRH-UHFFFAOYSA-N 297.285 3.024 0 50 CGAA O=C(O)C[C@H](C(=O)c1ccccc1)c1ccccc1 395776 UPIUBJLNVKULID-AWEZNQCLSA-N 254.285 3.128 0 50 CGAA O=C(O)c1cccc(-c2cccc(C3OCCO3)c2)c1 8727219 XWEPYQJRVNKIIQ-UHFFFAOYSA-N 270.284 3.097 0 50 CGAA in-vitro C1=C(c2ccc3nsnc3c2)CCC2(C1)OCCO2 1240707157 DVYAZOOSEXCPTL-UHFFFAOYSA-N 274.345 3.002 0 50 CGAA Cc1nnc(-c2cccc(CC(=O)O)c2)c2ccccc12 1242262821 VAJWFMWTSCXQSA-UHFFFAOYSA-N 278.311 3.232 0 50 CGAA COc1cccc([C@H]2CCCN2C(=O)c2ccns2)c1 1120536970 TWCFQHNPQYCIRD-CYBMUJFWSA-N 288.372 3.129 0 50 CGAA FC(F)(F)c1ccccc1CNCC[C@H]1CCOC1 230162290 MBAJBAZHEYQMBX-NSHDSACASA-N 273.298 3.222 0 50 CGAA CCc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)s1 6700315 LGJFBRAECHEZQD-UHFFFAOYSA-N 271.345 3.439 0 50 CGAA O=C(Nc1ccccn1)c1ccc(F)cc1Cl 6715773 FNGYTTZENQKBJA-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CSc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 2886247 CXXRBJFSYZCZHG-UHFFFAOYSA-N 297.376 3.348 0 50 CGAA CCc1ccc(CN(C)C2=NC[C@H](c3ccccc3)N2)cc1 2325864315 MBOBNPMRNQSOCI-GOSISDBHSA-N 293.414 3.381 0 50 CGAA COc1ccc(-c2noc(C3(c4ccccn4)CC3)n2)cc1 904363298 VSSVCHAPPDBGQC-UHFFFAOYSA-N 293.326 3.220 0 50 CGAA CC(=O)c1ccc(OC(=O)c2ccccc2C)cc1 50451 CNHNRBZVVZQBQJ-UHFFFAOYSA-N 254.285 3.417 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 98352 XMIMHZQWVURPHM-RYUDHWBXSA-N 293.750 3.254 0 50 CGAA Cc1cc(C)n(C(=O)c2c(-c3ccccc3)noc2C)n1 369200 OCVURACINNQARF-UHFFFAOYSA-N 281.315 3.152 0 50 CGAA COc1cc2c(c(OC)c1)[C@@H]1CCCC[C@H]1C(=O)C2 396977 YUQUDMLLQQVQRX-CHWSQXEVSA-N 260.333 3.103 0 50 CGAA Cc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1F 468015 RMXOXURBXNTQOW-UHFFFAOYSA-N 285.384 3.087 0 50 CGAA OC[C@H]1CCCCN1Cc1c(Cl)cccc1Cl 757169 WYAUTEBTIVPJFP-SNVBAGLBSA-N 274.191 3.340 0 50 CGAA Cc1c(-c2ccccc2)c2ccc(O)cc2oc1=O 1081555 JILNSPBYFPSJRO-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA O=C1C[C@@H](c2ccc(F)cc2)Cc2nc(NC3CC3)ncc21 1407539 NKMLTUZJSBYGHU-NSHDSACASA-N 297.333 3.103 0 50 CGAA O=C(Nc1ncccn1)c1ccc(Cl)cc1Cl 1739740 SBJSRFWMDQMNIA-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)CSc1ncccn1 3474778 SFPVJHJSWNNGJY-UHFFFAOYSA-N 293.779 3.169 0 50 CGAA COc1cc(NC(=O)Nc2cccc3ccccc23)ncn1 6700803 LWFUNIYIIDHDKA-UHFFFAOYSA-N 294.314 3.282 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N[C@@H](C)[C@H]1CCCO1 6742154 YMMYRRHBDQMLPB-GXFFZTMASA-N 282.771 3.337 0 50 CGAA CC[C@@H](C)N(Cc1cccnc1)C(=O)c1c(C)noc1C 55309908 BKXABQJJFKFWHV-LLVKDONJSA-N 287.363 3.127 0 50 CGAA Cc1cc(NC(=O)Cc2c(Cl)cccc2Cl)no1 9053462 VFKCIQIIFBQMNW-UHFFFAOYSA-N 285.130 3.471 0 50 CGAA C/C=C(\C)CN1CCC[C@@H](N2CCc3ccccc3C2)C1 20782044 BDUZKCROPIGEHM-KVMOOHLOSA-N 284.447 3.475 0 50 CGAA Cc1cncc(CNC(=O)N2C[C@@H](C)[C@@H]2c2ccccc2)c1 134467367 GZLRIQAIVBBJFK-RHSMWYFYSA-N 295.386 3.293 0 50 CGAA C[C@H](NC(=O)c1cccc(F)c1)[C@H]1C[C@H]2CC[C@H]1C2 101704696 HCIBVZWLKRLCDB-JUFZMCDQSA-N 261.340 3.380 0 50 CGAA COC(=O)c1c(C)c2c(c(C)c1C(=O)OC)[C@H]1CC[C@H]2C1 101002489 FRONDOQGKMSRBG-QWRGUYRKSA-N 288.343 3.241 0 50 CGAA CC[C@@H](C)c1ccccc1OCCCCN1CCNCC1 20272581 PGLGPHADCKPJSS-MRXNPFEDSA-N 290.451 3.264 0 50 CGAA CCc1cc(Br)cc(CC)c1C(=O)O 67802557 XPAXESMAIOZLJT-UHFFFAOYSA-N 257.127 3.272 0 50 CGAA COc1ccc([C@@H](NCc2ccn(C)c2)C2CC2)c(F)c1 421827937 ADVRNKULYVIURN-KRWDZBQOSA-N 288.366 3.414 0 50 CGAA Nc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1 16677992 DFVFCCAXCLPFMT-UHFFFAOYSA-N 261.121 3.066 0 50 CGAA C[C@@H]1CC[C@H]2[C@@H](CCCN2C(=O)CCc2ccncc2)C1 229282042 NSUWURFOIMPEIU-PVAVHDDUSA-N 286.419 3.441 0 50 CGAA CCCC(=O)Nc1ccc(C)c(NC(=O)C2CC2)c1 30830992 GYNHWTLUWFBBLJ-UHFFFAOYSA-N 260.337 3.082 0 50 CGAA CC[C@H](Cc1ccccc1)NC(=O)c1ccccc1 270680 LPLZDTVVWXQUFZ-MRXNPFEDSA-N 253.345 3.438 0 50 CGAA biogenic Cc1cc(C(=O)N[C@H](C)c2ccc(O)c(F)c2)cc(C)n1 215285249 ZITDLSDQWWFKCK-LLVKDONJSA-N 288.322 3.034 0 50 CGAA CCn1ccc2cc(CN3CC[C@H](COC)C3)ccc21 215472444 XITFFNKQYBTQMG-HNNXBMFYSA-N 272.392 3.130 0 50 CGAA Cc1nc([C@@H](C)N(C)Cc2nnc(C(C)C)o2)c(C)s1 77488870 NWNUSDOBRGPSPB-SECBINFHSA-N 294.424 3.459 0 50 CGAA Cn1cc(-c2csc(Nc3cccc(F)c3)n2)cn1 176879989 QRMOXGIHJYQOAA-UHFFFAOYSA-N 274.324 3.426 0 50 CGAA Cc1ccc(N2N[C@](C)(CC(C)C)NC2=O)cc1C 334160430 DQGXUGRPAYIVCO-OAHLLOKOSA-N 261.369 3.100 0 50 CGAA Cc1csc(CN(C)Cc2cc(CN(C)C)cs2)n1 97654228 ORIDSKAMKRMUJT-UHFFFAOYSA-N 295.477 3.207 0 50 CGAA CC[C@H](NCc1ncc(C)s1)c1c(C)noc1C 182430212 GVNKXVDVFLETIQ-NSHDSACASA-N 265.382 3.297 0 50 CGAA CC[C@@H](C)NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 221967997 USKTUQYFGWJFSD-GRBUOMEOSA-N 269.816 3.479 0 50 CGAA COc1ccc(NC(=O)c2ccc(O)c(Cl)c2)c(C)n1 170593596 VPXNXUMVPHFSST-UHFFFAOYSA-N 292.722 3.010 0 50 CGAA Cc1n[nH]cc1CN1C[C@H](C)Oc2c(Cl)cccc21 188125053 NSGOWOBEZZKDCB-VIFPVBQESA-N 277.755 3.159 0 50 CGAA COc1cccc(CNc2cccc(NC(=O)C(C)C)c2)n1 189429206 MWOZYGWTRKWIBW-UHFFFAOYSA-N 299.374 3.297 0 50 CGAA CON(C(=O)c1nc(C)oc1C)[C@H](C)c1ccccc1C 585087910 AXKPUQKNNFEBOI-LLVKDONJSA-N 288.347 3.365 0 50 CGAA C[C@@H](CC(=O)NCc1ccns1)Cc1cccc(F)c1 585124024 IQXXTVGEXUZEFC-LLVKDONJSA-N 292.379 3.167 0 50 CGAA C[C@H]1COCC[C@@H]1c1nc(CCCc2ccccc2)no1 194887368 JOLJXEOKIAFSAU-ZFWWWQNUSA-N 286.375 3.385 0 50 CGAA N[C@H]1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1 195106683 DPTVCXPYYRFPCS-AWEZNQCLSA-N 296.370 3.042 0 50 CGAA Fc1ccccc1CN1CCN(C2CCCCC2)CC1 19842442 UVNNTJVBYMBPSE-UHFFFAOYSA-N 276.399 3.276 0 50 CGAA Cc1cc(F)ccc1N1CCC(NCc2ccccn2)CC1 1506404107 BCOHRSRMJRRBLB-UHFFFAOYSA-N 299.393 3.288 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)c1c(F)ccc(C)c1F 1529180957 OGLOIBDDUUORGV-UHFFFAOYSA-N 293.317 3.130 0 50 CGAA CCNC(=O)c1ccnc(N[C@@H](CC)c2cc(C)ccn2)c1 1704297833 DGWVGCHOJMCFAU-AWEZNQCLSA-N 298.390 3.098 0 50 CGAA C=CC(=O)Nc1ccc(-c2ccc(C(=O)OC)cc2)cc1 1772718319 KAXXOQUCELKVDF-UHFFFAOYSA-N 281.311 3.265 0 50 CGAA COc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1 12381615 CXQGAXAVSLMNCB-UHFFFAOYSA-N 274.320 3.233 0 50 CGAA C[C@H]1CN(C(C)(C)C)[C@H](C)C[C@@]1(O)c1ccccc1 16310725 WAYZJBMQUCOOHW-VBQJREDUSA-N 261.409 3.403 0 50 CGAA Cc1ccc(CS(=O)(=O)NCCC2=CCCCC2)cc1 16579774 BLECVNZQWPQJOE-UHFFFAOYSA-N 293.432 3.305 0 50 CGAA COc1cccc(NC(=O)c2ccc(F)c(F)c2)c1 16650566 GNIHIUBDWOXMIO-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA CCn1cc(NC(=O)NCc2ccc(C3CC3)cc2)cn1 252508017 XALCIFZEKIXVCK-UHFFFAOYSA-N 284.363 3.102 0 50 CGAA COc1c(Br)cc(F)cc1Br 2584288 VFAXMVDRHMXZSH-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA in-vitro COC[C@@H]1CCCN(Cc2cccc(OC)c2C)CC1 930676541 MVTUZCXTKWFTAS-OAHLLOKOSA-N 277.408 3.252 0 50 CGAA Cc1c(CNC(=O)c2ccns2)oc2ccccc12 1136784822 FTJHJWFZWNELJA-UHFFFAOYSA-N 272.329 3.128 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(F)cc2)c1C 138270 YWEWHSODXLJSFY-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CC(C)CN(CC(C)C)C[C@H](O)COc1ccccc1 2989752 ASSRSPVDYOXRMO-INIZCTEOSA-N 279.424 3.040 0 50 CGAA O=C(Nc1nc2c(s1)CCCC2)NC1CCCCC1 6699961 XRONRDNUOKDOHA-UHFFFAOYSA-N 279.409 3.476 0 50 CGAA O[C@@H]1CCCN(Cc2cc(-c3cccs3)cs2)C1 2325755427 SBSIMQKZTTWUKI-GFCCVEGCSA-N 279.430 3.433 0 50 CGAA O=C1CN2C(=N1)N(Cc1ccccc1Cl)c1ccccc12 203830 NEYPVFWLDCHYTA-UHFFFAOYSA-N 297.745 3.063 0 50 CGAA CC1=C[C@@H](C)C2(COC(CN3CCCCC3)OC2)[C@H](C)C1 238661 OZHBBEXUFVAWPO-MRLCAUJQSA-N 293.451 3.454 0 50 CGAA O=S(=O)(Nc1ccccc1Cl)c1cccs1 241748 CCVTUYXPLZNWLS-UHFFFAOYSA-N 273.766 3.202 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1C 303634 OSQYMMJWYRBTEI-UHFFFAOYSA-N 299.326 3.050 0 50 CGAA O=C(O)CC(Cl)(Cl)C(Cl)(Cl)Cl 3121697 DDHJPUOZKZMAMP-UHFFFAOYSA-N 260.331 3.005 0 50 CGAA Cc1cc(SC(F)F)nc(SC(F)F)n1 3135453 MGOOTGKRMIGGRC-UHFFFAOYSA-N 258.265 3.414 0 50 CGAA Cc1ccc(OC(F)F)c(NC(=O)c2ccncc2)c1 4749397 YKTOGJHXWODVIR-UHFFFAOYSA-N 278.258 3.244 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2ccncc2)cc1C 4802465 ZRHXVWOVOOMHNA-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA Cc1ccc(OCC(=O)N2c3ccccc3C[C@@H]2C)cc1 4852490 ACWWFNDNFTYDKQ-AWEZNQCLSA-N 281.355 3.352 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1 55543747 BYBZNLJGXMTDGD-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA CC(=O)Nc1ccccc1C(=O)N(C)C1CCCCC1 8555361 YZZPUQVCVXYTFT-UHFFFAOYSA-N 274.364 3.050 0 50 CGAA O[C@@H]1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1 23282044 JJYRBCABTTXNBQ-GOSISDBHSA-N 297.398 3.222 0 50 CGAA CC[C@@H](C)c1ccccc1OCCCN1CCN(C)CC1 20118716 YMUJKVDHPFDDKT-MRXNPFEDSA-N 290.451 3.216 0 50 CGAA Cc1cnc(NC(=O)c2ccc([C@H]3CCCN3)s2)s1 23231464 XKFLBUJYAAEKHS-SECBINFHSA-N 293.417 3.190 0 50 CGAA CCCCCc1nnc(NC(=O)C2CCC2)s1 57325427 VYAZIOJGKMDWJG-UHFFFAOYSA-N 253.371 3.009 0 50 CGAA Clc1cccc(CN2CCC[C@H](Cn3ccnc3)C2)c1 65372721 JNLKKOQNPSADFI-HNNXBMFYSA-N 289.810 3.449 0 50 CGAA Cc1cc(N[C@@H](C)c2cnn(C)c2)nc(-c2ccccc2)n1 65384394 IQDYLBMNHQBINQ-ZDUSSCGKSA-N 293.374 3.359 0 50 CGAA CCCCCOc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 32919425 FWMKRVVBRYRIHH-UHFFFAOYSA-N 287.363 3.391 0 50 CGAA CN(C)C(=O)NC1c2ccccc2-c2ccccc21 553007 TYAUOGRXDRZGRE-UHFFFAOYSA-N 252.317 3.028 0 50 CGAA O=C(O)Cc1ccc2oc(-c3ccccc3)nc2c1 1390738 QFHJRGYAPLZITA-UHFFFAOYSA-N 253.257 3.122 0 50 CGAA Cc1ccc(NC(=O)c2cc3c([nH]c2=O)CC[C@H](C)C3)cc1 71384657 HJLISDYKDLLPOO-LBPRGKRZSA-N 296.370 3.060 0 50 CGAA Cc1nnc(-c2cccc(C[C@H]3CCCCO3)c2)o1 82107755 VQSCOUAJJNTGNR-CQSZACIVSA-N 258.321 3.157 0 50 CGAA COCCOc1ccc(-c2cc(C(C)C)ncn2)cc1 426711244 HLRYIHRHYGUNBJ-UHFFFAOYSA-N 272.348 3.292 0 50 CGAA C[C@@H](c1ccc(-c2ncn(C)n2)cc1)N1CCCCC1 426512307 QYGQULUKZUQRNN-ZDUSSCGKSA-N 270.380 3.029 0 50 CGAA COC[C@@]1(C)CCN(C(=O)Nc2ccc(C)c(C)c2)C1 296118117 HYSGEFVSVABJMY-INIZCTEOSA-N 276.380 3.194 0 50 CGAA CC(C)N1CC[C@@H](CN(C)CCSc2ccccc2)C1 299794149 IZRPOXGMGSUIKF-INIZCTEOSA-N 292.492 3.441 0 50 CGAA Cc1cc(CO)cc(C)c1CNc1ccnc(C(C)C)n1 895742288 ALMXHALWXWNNAW-UHFFFAOYSA-N 285.391 3.321 0 50 CGAA CCCCN(CC)Cc1cc(-c2cnn(C)c2C)no1 170596945 OGNRNEUVLUYPFX-UHFFFAOYSA-N 276.384 3.006 0 50 CGAA OCc1cccc(NC2CCN(C3CCCCC3)CC2)c1 170608704 GRAWQDXYLFRYSZ-UHFFFAOYSA-N 288.435 3.388 0 50 CGAA CC(C)(C)n1cc(CNc2ncccc2OC(F)F)cn1 170605200 AQXWSXTVYMUKBA-UHFFFAOYSA-N 296.321 3.247 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@]12CCCC[C@@H]1C2 693233457 QVGMUELXTWZRIM-RNCFNFMXSA-N 250.729 3.254 0 50 CGAA CN1CCC2(CC1)CCN(c1ccnc3ccccc13)C2 1506398442 MZXVSISOLUTZNR-UHFFFAOYSA-N 281.403 3.157 0 50 CGAA c1csc(N2CCC3(CC2)OCCc2sccc23)n1 1704313686 NDRBBRUZIZRNJD-UHFFFAOYSA-N 292.429 3.273 0 50 CGAA Cc1n[nH]c(SCc2ccc(Br)cc2)n1 12868757 CYEKKFAPBRFDCX-UHFFFAOYSA-N 284.182 3.168 0 50 CGAA C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CCCC1 16445224 ZJRVQPIFMRMFDG-ZDUSSCGKSA-N 274.408 3.407 0 50 CGAA Cc1nc2cc(-c3cc(CO)ccn3)ccc2s1 1875247672 OAJWXRVNQWLCAG-UHFFFAOYSA-N 256.330 3.159 0 50 CGAA Cc1c(C(=O)O)sc2ncnc(N3CCCC[C@@H]3C)c12 109852 OWFSMYUADCOWLZ-QMMMGPOBSA-N 291.376 3.077 0 50 CGAA COC(=O)CSc1ncc(C(F)(F)F)cc1Cl 2561605 QVAOQFSVNMEAGO-UHFFFAOYSA-N 285.674 3.019 0 50 CGAA in-vitro C[C@@H]1CC[C@H](CCC(=O)N2CCC[C@H]2c2cccn2C)O1 266569115 KYJJTCSSEIDQCK-FMKPAKJESA-N 290.407 3.036 0 50 CGAA CC(C)[C@@H](c1ccccc1)c1nc(CC2CCNCC2)no1 843134656 CIYHWAJFDUODQJ-KRWDZBQOSA-N 299.418 3.400 0 50 CGAA S=C(NC[C@H]1CCCO1)Nc1cccc2ccccc12 5594317 ORLMEVCVFBGHLY-CYBMUJFWSA-N 286.400 3.305 0 50 CGAA Cc1cccc([C@@H](C)NS(=O)(=O)c2cccc(F)c2)c1 252508414 XNBUPNAUPOJORH-GFCCVEGCSA-N 293.363 3.174 0 50 CGAA CC(C)c1nnc2sc(-c3c(F)cccc3F)nn12 40267100 SVKRTIJFJLCHHW-UHFFFAOYSA-N 280.303 3.254 0 50 CGAA C[C@@H](Nc1ncc2c(n1)CCOC2)c1ccc2c(c1)CCC2 2325775168 FSGRNOPFTKYNFT-GFCCVEGCSA-N 295.386 3.211 0 50 CGAA Cn1c(=O)n(CC[C@@H]2CCc3ccccc32)c2ccccc21 2325841066 BTPDUYUHYBYIIZ-HNNXBMFYSA-N 292.382 3.460 0 50 CGAA O=C(Nc1ccccc1C(=O)O)c1cc2ccccc2o1 42180 QIIWQOZDBKVZAH-UHFFFAOYSA-N 281.267 3.383 0 50 CGAA C[C@@H](CN(C)C)[C@](O)(Cc1ccccc1)c1ccccc1 56566 INTCGJHAECYOBW-QFBILLFUSA-N 283.415 3.315 0 50 CGAA CCC(=O)N[C@@H](C)c1ccc(Br)cc1 295655 BSUFDDTVAJOKOR-QMMMGPOBSA-N 256.143 3.036 0 50 CGAA c1cc(NCn2nnc3ccccc32)c2cccnc2c1 357797 YJAMHLGHZRZVGL-UHFFFAOYSA-N 275.315 3.049 0 50 CGAA CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1[C@@H]2O 398689 CASGYINMONDDLS-HNNXBMFYSA-N 273.719 3.361 0 50 CGAA COc1ccc(NC(=S)NCCc2ccccc2)cc1 448164 JGVXGLDJTMUNBE-UHFFFAOYSA-N 286.400 3.224 0 50 CGAA CCc1ccccc1NC(=O)COc1ccc(F)cc1 470043 SXVMFJQGHXTOCU-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 470285 KPXOOXBKBCVBTI-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA COc1c(C(=O)NCc2cccnc2)ccc2ccccc12 471826 WFTDJGYEKONRMD-UHFFFAOYSA-N 292.338 3.173 0 50 CGAA O=Cc1ccc(-c2ccc(I)cc2)o1 3164393 FKJCFJXXZJFWDJ-UHFFFAOYSA-N 298.079 3.364 0 50 CGAA O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 3860474 DOJXGHGHTWFZHK-UHFFFAOYSA-N 264.750 3.296 0 50 CGAA endogenous,in-man COC(=O)CC(=O)c1cccc(-c2ccccc2)c1 4240852 IYDXKTYOPUAGEG-UHFFFAOYSA-N 254.285 3.099 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccccc2F)c1 4869877 ZGCLIACBUQTXSN-UHFFFAOYSA-N 273.263 3.003 0 50 CGAA O=C(O)c1ccc(Cl)c(NCc2ccncc2)c1 4935113 VXZYALXKNRPJNL-UHFFFAOYSA-N 262.696 3.045 0 50 CGAA Cc1ccc(N2CCN([C@@H]3CC[C@@H](C)C3)CC2)cc1 4980231 VSDGYWKRSROVPK-NVXWUHKLSA-N 258.409 3.306 0 50 CGAA CCO[C@@H]1C[C@H](N(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1(C)C 225382480 YCMDMOPTIVGOBU-SBJFKYEJSA-N 279.424 3.085 0 50 CGAA COc1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 8649323 CKFBIYVXNYYXAI-UHFFFAOYSA-N 251.285 3.204 0 50 CGAA in-vivo CCCC(=O)Nc1ccccc1C(=O)Nc1nccs1 8909199 LSRHEMMCJDUQRW-UHFFFAOYSA-N 289.360 3.134 0 50 CGAA C/C(=C\c1ccccc1)CN1CC(CO)(c2ccccc2)C1 414554680 VJYNVRDUMVIQJN-SFQUDFHCSA-N 293.410 3.336 0 50 CGAA CC(C)c1nccn1[C@H](C)c1nc(Cc2ccccc2)n[nH]1 65373307 YMSOXXSMPUAIFE-CYBMUJFWSA-N 295.390 3.325 0 50 CGAA O=c1nc(-c2cncs2)[nH]c2cc(Cl)c(Cl)cc12 362336795 XRODWTNPXWMRJE-UHFFFAOYSA-N 298.154 3.353 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)c(C)c1 20398987 HRSQTWVVIYQGHF-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1 32912974 XPCWXVDQINFMDS-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA O=C(Nc1ccnn1C1CCCC1)c1ccncc1Cl 73072271 IBWUIWMBXCYSOD-UHFFFAOYSA-N 290.754 3.299 0 50 CGAA CC(C)CNC(=O)N1CCC[C@@H]1c1cc(C(C)C)no1 35511513 XYNNCKMIGGGKHM-CYBMUJFWSA-N 279.384 3.301 0 50 CGAA Cc1cc(NC(=O)c2ccc[nH]2)cnc1N1CCCC[C@H]1C 332174708 UDAPYTVAMBJDDL-CYBMUJFWSA-N 298.390 3.349 0 50 CGAA CC[C@H](Cn1ccnc1-c1ccc(C)cc1OC)N(C)C 72418235 AYEXGMCKIBGXKW-CQSZACIVSA-N 287.407 3.207 0 50 CGAA CCCCOC(=O)N1CCCC[C@H]1CCn1ccnc1 72156866 ACJYSDYYLIFDEL-AWEZNQCLSA-N 279.384 3.064 0 50 CGAA CCc1[nH]c2c(CNC(=O)c3cc[nH]n3)cc(C)cc2c1C 82137388 XQKTWBGVXHAMGH-UHFFFAOYSA-N 296.374 3.000 0 50 CGAA CC(=O)N(C)c1ccc(C[C@@H]2COc3ccccc3C2)cc1 91807686 MFOMMKFDBQZFDL-INIZCTEOSA-N 295.382 3.463 0 50 CGAA N[C@H]1c2ccc(Br)cc2C[C@@H]1C(F)(F)F 238665919 QNMFTIAAXYWDKM-IUCAKERBSA-N 280.087 3.184 0 50 CGAA CO[C@H](C)c1ccc(-c2ncc(C)c(N(C)C)n2)cc1 97468166 DSAYHVINVROKMN-GFCCVEGCSA-N 271.364 3.225 0 50 CGAA O=C1CCCc2occ(C(=O)N3CCCCCCC3)c21 294587772 WPJXFGNUDQEKBG-UHFFFAOYSA-N 275.348 3.205 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3nn(C)c4ccccc34)C[C@@H]2C1 244773904 PINXKZXLYIDKRK-KGLIPLIRSA-N 295.386 3.002 0 50 CGAA CCCO[C@H]1CCCN([C@H]2CCc3ccccc3C2)C1 244811410 SCBWZQBYFRWOSB-ROUUACIJSA-N 273.420 3.435 0 50 CGAA Cc1n[nH]cc1-c1ncnc2sc3c(c12)CCCC3 534592691 SGIMLTVQKSLPJL-UHFFFAOYSA-N 270.361 3.269 0 50 CGAA Cc1ccc(C(=O)CC(=O)c2cc(C)ccc2O)cc1 107145822 SCVOIIUCRKCTAX-UHFFFAOYSA-N 268.312 3.465 0 50 CGAA CCCO[C@@H](C)CNC(=O)N(C)Cc1cccc(C)c1C 584904169 KEKAFAZPUAKRPD-AWEZNQCLSA-N 292.423 3.260 0 50 CGAA CN(CCCOc1ccc(F)cc1)CCC1(O)CCCC1 670456490 ALZQVQUSEGAKQB-UHFFFAOYSA-N 295.398 3.222 0 50 CGAA CCCCc1onc(-c2cccs2)c1C(=O)O 675057567 JFNDSAZYGUMYLZ-UHFFFAOYSA-N 251.307 3.444 0 50 CGAA Clc1ccc(OCc2noc(C[C@H]3C=CCC3)n2)cn1 888097249 AJFXRVWRCAJJMO-JTQLQIEISA-N 291.738 3.206 0 50 CGAA C[C@@H]1CCCC[C@H]1OCCN1CCC[C@@H](N2CCCC2)C1 222109344 GIXNVBJCPQBDHW-KZNAEPCWSA-N 294.483 3.142 0 50 CGAA C[C@]1(c2nc(-c3cccc4[nH]ccc34)no2)CCCO1 273823108 XEKRAVSUQKEROE-OAHLLOKOSA-N 269.304 3.244 0 50 CGAA Cc1nnc2ccc(N[C@@H]3CCC[C@@H]3C(C)(C)C)nn12 665751731 OUNOBIMHECHDPZ-NWDGAFQWSA-N 273.384 3.059 0 50 CGAA O=C(/C=C/c1ccco1)N1CC[C@@H](c2ccccc2)C1 306885 NCTNTNYYHWWVJD-XVJNWHFHSA-N 267.328 3.309 0 50 CGAA CCCC(=O)NC(=O)Nc1cccc(C(F)(F)F)c1 2141545 QDOUZEXFMVMWCZ-UHFFFAOYSA-N 274.242 3.154 0 50 CGAA Cc1nocc1NC(=O)N(CC1CCC1)CC(F)(F)F 1616034381 DMOCYNGPSGQUGJ-UHFFFAOYSA-N 291.273 3.179 0 50 CGAA Clc1ccc(CN2CC[C@H](N3CCCCC3)C2)cc1 215170914 YDAJEPUNEFELOT-INIZCTEOSA-N 278.827 3.400 0 50 CGAA Cc1nc(N2Cc3ccccc3[C@H](O)C2)c2ccsc2n1 1772702710 UCGCQIKRMHEPRT-CQSZACIVSA-N 297.383 3.053 0 50 CGAA COc1cc2ccccc2cc1C(=O)N1CCCC1 5171722 YSMWFNPDYOYUHP-UHFFFAOYSA-N 255.317 3.084 0 50 CGAA O=Cc1cc2cc(Br)ccc2nc1Cl 11850781 DCZCMZVZWKXJAF-UHFFFAOYSA-N 270.513 3.463 0 50 CGAA Cc1ccccc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 16579199 MQUWQJOOMSMNHD-LBPRGKRZSA-N 279.343 3.362 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1F 16651568 KRTVLKJNTGPMAA-UHFFFAOYSA-N 295.216 3.085 0 50 CGAA FC1(F)CCCN(c2cnccc2C(F)(F)F)C1 169725743 CTUQEGWHRQHMKX-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1 1725417 MIQFBVNMSNEFFS-VAWYXSNFSA-N 260.314 3.066 0 50 CGAA Cc1cc2cc(C(=O)N3CC(c4ccncc4)C3)ccc2o1 1857690178 DJPKZDCDEJXHTF-UHFFFAOYSA-N 292.338 3.376 0 50 CGAA Cc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c1 230040282 OEUFTARCSHCSAU-JYJNAYRXSA-N 273.376 3.213 0 50 CGAA OC[C@H]1CC[C@H](NCc2cccc(Cl)c2F)CC1 252585954 MLFOTZXHBOZLFZ-UMSPYCQHSA-N 271.763 3.120 0 50 CGAA O=C(C[C@@H]1CC[C@H]2C[C@@H]12)Nc1ccc(Cl)nc1 716869257 GHEQSAURVFTROI-ATZCPNFKSA-N 250.729 3.110 0 50 CGAA Cn1nc(C(=O)Nc2ccccc2F)c2cc(F)ccc21 2325869709 YOHGXJROGILCRD-UHFFFAOYSA-N 287.269 3.104 0 50 CGAA COC(=O)c1ccc(OCc2cccc(F)c2)c(OC)c1 138212 FLZYDZHFFHUFDK-UHFFFAOYSA-N 290.290 3.200 0 50 CGAA O=C(Cc1ccccc1)Nc1ccc(Br)cn1 278958 IBSWFOWAMUFWRU-UHFFFAOYSA-N 291.148 3.025 0 50 CGAA O=C(Nc1ccc(Cl)cn1)c1cccc(F)c1 290649 KBFILAATQFEGDQ-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CC(=O)Nc1ccc(C[C@H](C(=O)O)c2ccccc2)cc1 314467 WYQWGXXTRGAWEL-INIZCTEOSA-N 283.327 3.056 0 50 CGAA CC(=O)O[C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 406487 AJWWKPUEQUMGJK-MRXNPFEDSA-N 283.327 3.238 0 50 CGAA COc1ccc(CNC(=O)Nc2ccc(F)cc2)cc1 471446 ARSACIGKVWXAEG-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA OC[C@@H]1CCCN(C2CCC(c3ccccc3)CC2)C1 757668 ZDGRGXAZRSYYIJ-FAEJEUNOSA-N 273.420 3.417 0 50 CGAA O=C(O)c1c(-c2ccccc2)noc1C(F)(F)F 2578168 SLMVFMZTRJGJJA-UHFFFAOYSA-N 257.167 3.059 0 50 CGAA CC(C)Cc1nc2c3c4c(sc3ncn2n1)CCCC4 2219068 UDYFKBUOJYRLBY-UHFFFAOYSA-N 286.404 3.416 0 50 CGAA O=CN1Cc2[nH]c3ccccc3c2N(c2ccccc2)C1=O 4891150 WPFUUUNREXGTAB-UHFFFAOYSA-N 291.310 3.398 0 50 CGAA CCCSc1ccccc1C(=O)NC[C@@H]1CCCO1 6703026 BPHUYSPLVFUCHM-LBPRGKRZSA-N 279.405 3.098 0 50 CGAA CCCCc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1 6730739 XVFRUFOWXLFIJO-XJKSGUPXSA-N 275.392 3.327 0 50 CGAA COc1ccc(-c2cc(O)n(-c3ccc(F)cc3)n2)cc1 100137273 FDZPLHGLOJLEKA-UHFFFAOYSA-N 284.290 3.393 0 50 CGAA CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101788537 XAWFFEGTAJKUAT-WHOFXGATSA-N 287.359 3.238 0 50 CGAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCN(c2ccccn2)CC1 100413948 DNUHCZHSNNXSTL-DLBZAZTESA-N 297.446 3.196 0 50 CGAA Cc1noc(-c2ccc(NCc3ccncc3)cc2)n1 20389468 DZCZEOAMLRWBIH-UHFFFAOYSA-N 266.304 3.052 0 50 CGAA COc1cccc(OC)c1CN(C)Cc1ccncc1C 65469140 LJPBJXBKVFNGDH-UHFFFAOYSA-N 286.375 3.039 0 50 CGAA CN(Cc1cc2c(cc1Cl)OCO2)C[C@@H]1CCCCO1 65422533 OGFVXLFWFPJSSS-LBPRGKRZSA-N 297.782 3.070 0 50 CGAA O=Cc1c(F)c(Br)cc(F)c1Br 67800196 KYKCUEQGLMDFFF-UHFFFAOYSA-N 299.896 3.302 0 50 CGAA c1ccc(C(CN2CCOCC2)c2ccccc2)cc1 23281803 BNQTXVDCMMVTFW-UHFFFAOYSA-N 267.372 3.151 0 50 CGAA CCOc1ccc2nc(-c3nccn3CCOC)ccc2c1 67491132 NRYDNCZFUNPLSY-UHFFFAOYSA-N 297.358 3.143 0 50 CGAA CC[C@H](Nc1cccc(OC)c1)c1nc(C2CC2)n[nH]1 65428600 XGGVJQSJTCTUNK-ZDUSSCGKSA-N 272.352 3.254 0 50 CGAA Cc1ncc(C(=O)N2CCC[C@@H]2c2ccccc2C)c(C)n1 65395194 GTKQJFKBNMKEQH-QGZVFWFLSA-N 295.386 3.379 0 50 CGAA C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NC1CC1 2761247 XFDUMXPHPXWCMQ-SSDOTTSWSA-N 274.147 3.039 0 50 CGAA CCc1nc(CN2CCCCC[C@H]2c2ccco2)no1 121228629 LYADJTWFCYQIFR-LBPRGKRZSA-N 275.352 3.342 0 50 CGAA CC1(C)NCc2cc(N)ccc2[C@@H]1c1ccccc1 39257940 CIAHEEUKSBGPMM-INIZCTEOSA-N 252.361 3.283 0 50 CGAA Cc1cnc(Cn2ccnc2[C@@H](C)c2ccccc2)cn1 71750659 NUHSGUBEPYRGIM-AWEZNQCLSA-N 278.359 3.182 0 50 CGAA CC(C)c1cc(CN(C)Cc2cccnc2Cl)on1 71777067 ATNKABZGOLYRQJ-UHFFFAOYSA-N 279.771 3.478 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1C[C@H]2CCC[C@@H](C2)C1 375839627 NHSMZNRJESTBJW-QWRGUYRKSA-N 279.771 3.389 0 50 CGAA Cc1nc(CN2CCCN(c3ccccc3C)CC2)co1 72161830 VVQYUESFWSJCNV-UHFFFAOYSA-N 285.391 3.004 0 50 CGAA CC(C)SCCN1CCCC[C@H]1CCn1cccn1 77525228 MAZXZRDRHXXDSJ-HNNXBMFYSA-N 281.469 3.269 0 50 CGAA CCc1nc(CN[C@H](C)c2nc(C(C)(C)C)no2)cs1 174662837 CVWLWHWNNYCMPF-SECBINFHSA-N 294.424 3.237 0 50 CGAA O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccccc1 138251425 ATADHCRHFKOVPJ-JDPPGYRCSA-N 285.387 3.347 0 50 CGAA Clc1ccc(Cn2c[n+](CCc3ccccc3)cn2)cc1 230519436 UCJIPABGRRQFAN-UHFFFAOYSA-N 298.797 3.115 0 50 CGAA COc1ccc(-c2cc(C3CC3)ncn2)c(-n2cccn2)c1 97785541 VQHMTOTWPUSLJL-UHFFFAOYSA-N 292.342 3.215 0 50 CGAA CC[C@H](NC1CCCCCC1)c1ncnn1CC 534574489 JFBAMLVLVASMIJ-ZDUSSCGKSA-N 250.390 3.062 0 50 CGAA CCN1CCCC[C@H]1CNc1nnc(C)c2ccccc12 823113167 DNNQRFJBGZOPCL-AWEZNQCLSA-N 284.407 3.225 0 50 CGAA O=[S@]12=Nc3ccc(Br)cc3[C@@H]1CCC2 1503351703 DGANCLCSTCSDSM-HZMBPMFUSA-N 272.167 3.397 0 50 CGAA CC[C@@H]1C=CCN1C(=O)Cn1c(C2CC2)nc2ccccc21 952860105 DVPINTVYWHRMCN-CQSZACIVSA-N 295.386 3.091 0 50 CGAA COC(=O)[C@]1(C)CC(c2cc(Cl)cc(Cl)c2)=NO1 1775956412 XLPQIXISDBCMHF-LBPRGKRZSA-N 288.130 3.050 0 50 CGAA Brc1ccc2cnn([C@H]3CCCCO3)c2c1 95628615 XUSDKDVQICYOIP-GFCCVEGCSA-N 281.153 3.498 0 50 CGAA in-vitro Cc1ccc(F)cc1CN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529172453 HXTGVHZWYHGRTQ-AZQPONJRSA-N 277.383 3.115 0 50 CGAA Cc1c(NC(=O)c2ccc(Cl)cn2)cccc1N(C)C 343109657 WBSKDRDMLDKBGN-UHFFFAOYSA-N 289.766 3.362 0 50 CGAA CC[C@@H]1SCCn2c(-c3ccccc3OC)nnc21 1800409736 KIQLDVPVJOWMAB-LBPRGKRZSA-N 275.377 3.152 0 50 CGAA CCOC(=O)c1[nH]c(-c2ccc(F)c(F)c2)cc1C 259887113 UORMZHPLFBLUDZ-UHFFFAOYSA-N 265.259 3.445 0 50 CGAA Oc1cc(C2CCN(C3CCCCC3)CC2)ccn1 1772805457 LICSDXWULJWOEZ-UHFFFAOYSA-N 260.381 3.299 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1 16602330 VAFOYSYUACMFMX-ZDUSSCGKSA-N 297.354 3.257 0 50 CGAA C[Si](C)(C)c1ccc([C@H](O)c2ccccc2)cc1 169815967 YEOIHYBPKNQOKV-MRXNPFEDSA-N 256.421 3.314 0 50 CGAA Fc1ccc(Cl)c(I)c1 2584357 RAHHKUWCBDUSPZ-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro O=C(O)CCN1CCC(c2cccc3ccccc23)CC1 262259950 QWJVNXKTANMXCB-UHFFFAOYSA-N 283.371 3.494 0 50 CGAA CCC[C@@H]1CCCN1c1nnc(C(F)(F)F)s1 912464577 TYGALFZMKFCVKV-SSDOTTSWSA-N 265.304 3.326 0 50 CGAA CCc1ncc(NC(=O)N(C)Cc2c(C)cccc2C)cn1 930494335 WLVNAFBZIIJPHL-UHFFFAOYSA-N 298.390 3.320 0 50 CGAA CS[C@@H]1CCCC[C@H]1N[C@@H]1CCCc2c1cnn2C 221993272 TVRLPQZGCRSWMH-UMVBOHGHSA-N 279.453 3.061 0 50 CGAA Clc1ccccc1-c1nc(CN2CCOCC2)cs1 20508374 UVWJNRFKSMAEKD-UHFFFAOYSA-N 294.807 3.296 0 50 CGAA CN(Cc1ccccc1Cl)C[C@@H]1CCCCO1 42977849 IADIMGRZJRUMKN-ZDUSSCGKSA-N 253.773 3.341 0 50 CGAA O=C([C@@H]1CC12CCCC2)N1CCCC[C@H]1c1cc[nH]n1 336474907 FMFKDZPPEJRDFK-JSGCOSHPSA-N 273.380 3.044 0 50 CGAA COCc1ccc(Nc2cncc(Br)n2)cc1 1174917525 DACVBHLTHSKRAQ-UHFFFAOYSA-N 294.152 3.129 0 50 CGAA c1ccc(-c2onc3cc4c(cc23)OCCO4)cc1 70166 YOYOMTNVZRVGIO-UHFFFAOYSA-N 253.257 3.266 0 50 CGAA CCC(=O)N1N=C2CC(C)(C)OC[C@@H]2[C@@H]1c1ccccc1 52849 JSTVGBAGAHDYRP-BBRMVZONSA-N 286.375 3.151 0 50 CGAA CNC(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12 53324 VGLAKBPROWKMNV-UHFFFAOYSA-N 281.311 3.468 0 50 CGAA Cc1ocnc1-c1nnc2n1CC[C@H](c1ccccc1)CC2 2100482690 RJKTWHAGYOZVND-CQSZACIVSA-N 294.358 3.362 0 50 CGAA O=Cc1c(Cl)c(C=O)n(-c2ccccc2)c1Cl 336642 OBVGNFOWIHNHIH-UHFFFAOYSA-N 268.099 3.409 0 50 CGAA CC[C@H]1CCCN1c1nnc(-c2occc2C)n1CC 2325768480 IVBHMGKAHNGNML-LBPRGKRZSA-N 274.368 3.245 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)NC1CCCCCC1 30630 RCKJBDFHFCHMEO-ZDUSSCGKSA-N 261.365 3.293 0 50 CGAA Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1 91187 PUDQCMLXERYWGX-UHFFFAOYSA-N 294.376 3.081 0 50 CGAA O=C([C@H]1C[C@H]1c1ccccc1)N1CCc2ccccc2C1 461345 UCQKTQXYHINMRV-ROUUACIJSA-N 277.367 3.375 0 50 CGAA O=C1C[C@@H](c2cccc(F)c2)c2cc3c(cc2N1)OCCO3 609396 XTKGWSDGUHODSF-LBPRGKRZSA-N 299.301 3.071 0 50 CGAA CCCCOC(=O)c1ccc(NC(=O)c2ccncc2)cc1 1745225 PZTJLNPWCBIYEE-UHFFFAOYSA-N 298.342 3.291 0 50 CGAA O=C(Cn1ccc2ccccc21)Nc1ccc2c(c1)OCO2 6673665 KYHXMKWLCOGVNV-UHFFFAOYSA-N 294.310 3.009 0 50 CGAA CN(C)CCCOc1cccc(NC(=O)C2CCCC2)c1 110488145 ARBVWKGBYXBJEX-UHFFFAOYSA-N 290.407 3.146 0 50 CGAA Fc1ccc2[nH]c(CCc3nc(C4CCC4)no3)nc2c1 20568799 OIFUTIYVCNRNEL-UHFFFAOYSA-N 286.310 3.138 0 50 CGAA COC(=O)Cc1ccccc1NC(=O)c1ccoc1C1CC1 346395350 SOANUQVJQOPSNM-UHFFFAOYSA-N 299.326 3.125 0 50 CGAA OCCN(Cc1ccccc1)[C@H]1CCc2ccccc2C1 23283227 JSJWXNSTZJZLNG-IBGZPJMESA-N 281.399 3.038 0 50 CGAA CC1=C[C@@H](C)C(=O)N(CCN2C[C@H](C)CC2(C)C)C(C)=C1 31485029 CEDKAQMVBJYYBM-HUUCEWRRSA-N 290.451 3.435 0 50 CGAA COc1ccc(-c2ccnc(N3CCCCC3)n2)cc1 67320797 ORNVDSLDZNIXKG-UHFFFAOYSA-N 269.348 3.143 0 50 CGAA CCN(C(=O)c1cc2c(nc1Cl)CCC2)C(C)C 67833975 GISGYEPCRCFPRZ-UHFFFAOYSA-N 266.772 3.094 0 50 CGAA COc1c(F)c(F)c(Br)c(F)c1F 39260725 NLWGEYNHXVCHOS-UHFFFAOYSA-N 258.996 3.014 0 50 CGAA O=C(O)c1ccc(CN2CC[C@H](Nc3ccccc3)C2)cc1 455646016 RLHWBURBIHFBJX-KRWDZBQOSA-N 296.370 3.071 0 50 CGAA COc1ccc(C(=O)OCC2=CC3[C@H]4C=CC2C=C[C@@H]34)cc1 45070513 XMFSSSFZQAQEGC-FGKMVVGBSA-N 294.350 3.396 0 50 CGAA CC(=O)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1 226351689 GXPLEPDEYBKNLX-UHFFFAOYSA-N 279.679 3.257 0 50 CGAA CC(C)(C)OC(=O)NC1CCC2(CCC(N)CC2)CC1 230825034 ZBGVFGCHEQPGNU-UHFFFAOYSA-N 282.428 3.341 0 50 CGAA CCCc1cc(C(=O)N(C)C/C=C/c2ccccc2)[nH]n1 91460021 CSBWQWRPMKGURO-YRNVUSSQSA-N 283.375 3.148 0 50 CGAA CN(Cc1cc[nH]n1)C(=O)c1ccc(Oc2ccccc2)o1 95407189 FNTPAPZHQUCHBK-UHFFFAOYSA-N 297.314 3.067 0 50 CGAA COC(=O)Nc1ccc(-c2ccccc2C(=O)N(C)C)cc1 96160326 XKIVWQSLSLIPSE-UHFFFAOYSA-N 298.342 3.234 0 50 CGAA CCN1CCC[C@@H]1CNCc1ccc(C(C)C)cc1 95098703 LRLQTKJTSIITSD-QGZVFWFLSA-N 260.425 3.384 0 50 CGAA CC(C)N1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 239386684 PZEZSOQEPIUOAT-HZPDHXFCSA-N 250.430 3.124 0 50 CGAA c1ccc2sc(-c3nc([C@@H]4CCOC4)no3)cc2c1 96148983 MDLRAOQYCFVHRH-SNVBAGLBSA-N 272.329 3.455 0 50 CGAA COCc1cc(CN2[C@@H](C)CC[C@H]2C)ccc1OC 252486666 HOEKBLLYRLEWMA-BETUJISGSA-N 263.381 3.214 0 50 CGAA CCCCS[C@H](C)C(=O)Nc1ccccc1O 299005251 XQMXOGIFPHQSAQ-SNVBAGLBSA-N 253.367 3.253 0 50 CGAA c1ccc(CC2(NC3CSCCSC3)CC2)cc1 534660485 NSPWIXHLMURTQM-UHFFFAOYSA-N 279.474 3.200 0 50 CGAA CSc1cccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)c1 263619152 XFTDDTYOLDHWGM-UHFFFAOYSA-N 298.371 3.379 0 50 CGAA Cc1ccn(CCN2CCC[C@@H]2c2ccccc2)n1 299784589 MLAUHXMNJODCSN-MRXNPFEDSA-N 255.365 3.029 0 50 CGAA CCn1nc(Cc2cccnc2)nc1-c1cc(C)oc1C 823600033 LRXDECWYMQWMRT-UHFFFAOYSA-N 282.347 3.161 0 50 CGAA Cc1c(CN2C[C@@H]3CCC[C@H](C2)CN3C)[nH]c2ccccc12 670438890 WYMMIQIFZFNQEE-HOTGVXAUSA-N 297.446 3.392 0 50 CGAA C[C@@H]1[C@@H](c2ccc(F)c(F)c2)CCN1Cc1cc[nH]n1 1875292945 XIBLYMVCZIPBCV-MFKMUULPSA-N 277.318 3.066 0 50 CGAA O[C@H]1CC[C@H](N[C@@H]2C[C@@H]3C[C@H]2C[C@@H]3c2ccccc2)CC1 1875310985 ILEUFNLROHQRRJ-XREYTECCSA-N 285.431 3.462 0 50 CGAA CCc1nnc([C@@H](C)N2CC(C)(C)OC3(CCCC3)C2)o1 408431731 BFRUDCMFMRGWHF-GFCCVEGCSA-N 293.411 3.117 0 50 CGAA CCc1nc(C)ccc1OCc1nc(C(C)(C)C)no1 190776771 XPSMFXHFSVXSDG-UHFFFAOYSA-N 275.352 3.212 0 50 CGAA C[C@H](Nc1ccccc1N1CCC(CO)CC1)C1CCC1 192694424 ODIZYRYIVKHTIR-AWEZNQCLSA-N 288.435 3.496 0 50 CGAA C[C@@H](CNC[C@@H]1CCC=CO1)c1nc(-c2ccccc2)no1 194532676 ZAQNVLZOCOZROS-ZFWWWQNUSA-N 299.374 3.122 0 50 CGAA O=C1CC[C@H](CSC[C@@H]2CC[C@@H]3C[C@H]3C2)CCN1 596367128 GCIZHNARFHSPKV-REWJHTLYSA-N 267.438 3.072 0 50 CGAA COc1ccc2c(C)cc(N[C@H](C)c3n[nH]c(C)n3)nc2c1 1506409859 UTGIUGAQYAHLGN-SNVBAGLBSA-N 297.362 3.151 0 50 CGAA CCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)O 146715540 CNCIJHJOEHBPBF-FNORWQNLSA-N 259.227 3.151 0 50 CGAA in-vitro CCn1ccc(-c2nnc3n2CC2(CCCCCC2)C3)n1 1775978127 LUXOZSKTDYCZES-UHFFFAOYSA-N 285.395 3.058 0 50 CGAA C[C@H]1CCc2sc(C(=O)Nc3ccon3)cc2C1 13745846 CIWHRBZJGSMESR-QMMMGPOBSA-N 262.334 3.113 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1C 19942949 AVAVZMNNJXLMMU-RYUDHWBXSA-N 295.448 3.278 0 50 CGAA Cc1ccccc1[C@@H](c1nc(C(C)C)no1)N(C)C 200504678 KTFGAKMXTZECPV-ZDUSSCGKSA-N 259.353 3.152 0 50 CGAA C[C@H]1C[C@@H]1C(=O)Nc1ccc(Br)cc1 6338784 LZRQMJUXGDPCAZ-XVKPBYJWSA-N 254.127 3.044 0 50 CGAA COc1ncncc1-c1ccc(C(F)(F)F)cc1 1240820626 CWYZDDJRBNJVBP-UHFFFAOYSA-N 254.211 3.171 0 50 CGAA c1cn(-c2ccc(-c3noc(C4CCC4)n3)cc2)cn1 1247380933 NHXXQRLQPRWZIN-UHFFFAOYSA-N 266.304 3.190 0 50 CGAA CCS[C@H]1CC[C@H](N(C)C(=O)c2cccc(N)c2)C1 178634506 AJJCFCXGQZMXMF-KBPBESRZSA-N 278.421 3.015 0 50 CGAA O=C(Nc1ccccc1)[C@@H]1CCc2ccccc2O1 700644540 YMUNMKNKGLCIGM-HNNXBMFYSA-N 253.301 3.019 0 50 CGAA Cc1ccc(C)c2[nH]c(C(=O)N3C[C@@H]4[C@@H](CF)[C@@H]4C3)cc12 2325804702 IWAVERWWAVNSDD-ZSOGYDGISA-N 286.350 3.072 0 50 CGAA CCc1ccc(CN(C)C2=NC[C@@H](c3ccccc3)N2)cc1 2325864316 MBOBNPMRNQSOCI-SFHVURJKSA-N 293.414 3.381 0 50 CGAA CSc1ccccc1C(=O)Nc1cccc(C)n1 98533 KQJYHCVFWFCQKL-UHFFFAOYSA-N 258.346 3.364 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2F)cc1OC 121919 DMPNRSYBIHEOBO-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA biogenic Cc1cccc(N2CCN(C(=S)c3ccccc3)CC2)c1 141909 JQDKKJWNOBMRPK-UHFFFAOYSA-N 296.439 3.493 0 50 CGAA S=C(NCc1ccc(Cl)cc1)Nc1ccncc1 609071 HKLVXLJTGPHFMX-UHFFFAOYSA-N 277.780 3.222 0 50 CGAA Cc1ccccc1-c1cc(C(N)=O)c2ccccc2n1 2867865 WHCKVNFEKYNATG-UHFFFAOYSA-N 262.312 3.309 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc2c(c1)CCCC2 4788636 FVLIFPAJCPBKFM-HZPDHXFCSA-N 299.370 3.171 0 50 CGAA CC1=NN(C(=S)c2ccccc2)[C@](C)(O)[C@@H]1CC(C)C 22033954 FGFVWDTZEHIUHX-GDBMZVCRSA-N 290.432 3.424 0 50 CGAA CCOCCOc1ccc(C(=O)Nc2ccccc2)cc1 9818522 UPZKRSOPMWNTGP-UHFFFAOYSA-N 285.343 3.354 0 50 CGAA CN(C(=O)[C@H]1OCCc2ccccc21)c1ccc(F)cc1 137704513 CDGFTSMBBXAOAQ-INIZCTEOSA-N 285.318 3.103 0 50 CGAA CCn1nc(C)c(CN[C@@H](C)Cc2cccc(F)c2)c1C 67821609 VQQADPSAVMJJEB-LBPRGKRZSA-N 289.398 3.380 0 50 CGAA C[C@H](N[C@@H](C)[C@@H](O)Cc1ccccc1)c1cccc(O)c1 249512625 IMYHOPSJDGRZRY-DEYYWGMASA-N 285.387 3.035 0 50 CGAA Cc1c(Cn2ccnc2[C@@H](C)c2ccccc2)cnn1C 67967473 REEGUIHELVJGDQ-ZDUSSCGKSA-N 280.375 3.125 0 50 CGAA O=Cc1ccc(-c2ccccc2OC(F)(F)F)nc1 2527549 IEUIBTZYILTLDW-UHFFFAOYSA-N 267.206 3.460 0 50 CGAA C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1 4163163 JCQKMELKMGOGMR-GFCCVEGCSA-N 292.338 3.228 0 50 CGAA biogenic,in-vitro O=C(NCCCc1cccc2ccccc12)C1CC1 71376072 LSINSIKNGBFLPC-UHFFFAOYSA-N 253.345 3.299 0 50 CGAA COC(=O)c1csc2ccc(Br)cc12 32264279 QZNZVRWWWOWDRV-UHFFFAOYSA-N 271.135 3.450 0 50 CGAA c1cncc([C@H]2CCCN2c2ccnc3cccnc23)c1 338642574 XUGMZGQUAINFSD-OAHLLOKOSA-N 276.343 3.366 0 50 CGAA CC1(C)CN(c2nc(CO)cs2)C[C@H]1c1ccccc1 426442782 AHJANVYJPLBEIR-AWEZNQCLSA-N 288.416 3.265 0 50 CGAA Cc1ccc(CNC(=O)[C@H]2CC2(C)C)c2cccnc12 426662113 MJOKLGJMGGRWFL-CQSZACIVSA-N 268.360 3.206 0 50 CGAA COCC1(CNC(=O)CCc2ccc(C)cc2C)CCC1 337146382 FJRVSRRNXYOALO-UHFFFAOYSA-N 289.419 3.169 0 50 CGAA O=C(Nc1ccnnc1)N1CC2(CCC2)[C@H]1c1ccccc1 297463294 RSIYZSZPOMQUCV-OAHLLOKOSA-N 294.358 3.236 0 50 CGAA C[C@@H](NC(=O)N1CC(c2ccncc2)C1)C1=CCCCC1 534584181 PMGNRKVLCFNJTB-CYBMUJFWSA-N 285.391 3.079 0 50 CGAA Cc1n[nH]c(C)c1CCN1CC[C@H](c2ccc(F)cc2)C1 299764879 VEJNYXFZUKIKPU-HNNXBMFYSA-N 287.382 3.198 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)CC[C@H]2CCOC2)o1 267570565 NOWNLPQNLPKPAY-KBPBESRZSA-N 277.364 3.068 0 50 CGAA Oc1cc(Br)cc(OC(F)(F)F)c1 65337254 LWPUQZXDLKIRAX-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA in-vitro c1ccc(-n2ncc(NCc3scnc3C3CC3)n2)cc1 1875284246 SFTBZXWMUMKOLU-UHFFFAOYSA-N 297.387 3.213 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](C(F)(F)F)C1 71257522 YOQUBNMKWDSZLQ-QMMMGPOBSA-N 253.264 3.196 0 50 CGAA in-vitro Cc1ccc(OCCCN(C)C(=O)[C@@H]2CC2(C)C)cc1 952980750 YFLOACZAOFPOOP-HNNXBMFYSA-N 275.392 3.268 0 50 CGAA CCc1ccccc1NC(=O)N1CCC[C@@H]1c1cnn(C)c1 171508230 ACGCXILMAZSCAM-MRXNPFEDSA-N 298.390 3.352 0 50 CGAA Cc1cc(N(C/C=C/c2ccccc2)C2CC2)nc(N)n1 1529125046 GMQRLNOYZGVQJJ-VMPITWQZSA-N 280.375 3.049 0 50 CGAA Cc1cnc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)[nH]1 1529145576 CYHPARHKGFNOKZ-DLBZAZTESA-N 297.402 3.070 0 50 CGAA CC[C@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(O)cc1 1704280573 GOPMSQKVXLYECF-HNNXBMFYSA-N 299.374 3.052 0 50 CGAA CCCc1cnc(C)nc1NCc1ccncc1C 1704344713 WYKJOWSHWKWEFS-UHFFFAOYSA-N 256.353 3.053 0 50 CGAA CC1=N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc21 1615057545 FOJPQZYCQRROQV-MRXNPFEDSA-N 282.318 3.198 0 50 CGAA COc1ccc(-c2nc3ccccc3c(C(N)=O)c2C)cc1 5048492 JMTKLESSEVDWKK-UHFFFAOYSA-N 292.338 3.318 0 50 CGAA CCC(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 15659889 CLHYEYQQQKGMSC-UHFFFAOYSA-N 280.331 3.077 0 50 CGAA CCN(CC)C(=O)CSc1nc2cc(C)c(C)cc2[nH]1 19824696 KQXAFBBCVVHDJF-UHFFFAOYSA-N 291.420 3.140 0 50 CGAA COc1cccc(/C=C/C(=O)N2CCCCC2)c1Cl 4542768 GJFMGSDVLVLNNA-CMDGGOBGSA-N 279.767 3.374 0 50 CGAA C[C@@H]1O[C@H](C)C[C@@H]1CNC(=O)C[C@@H](C)c1ccc(F)cc1 408520948 CMJIOXDEZBWZAC-GUIRCDHDSA-N 293.382 3.249 0 50 CGAA Brc1cccc(OCc2ccccn2)c1 19424189 IUFXJEPKUCXNNC-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro CC[C@@H](NC(=O)CCc1nnc(C2CC2)o1)c1ccccc1 585122366 YKDFFNKHIMVRIC-CQSZACIVSA-N 299.374 3.147 0 50 CGAA O[C@@H]1CN(Cc2sc3ccccc3c2Cl)C[C@H]1F 952967981 DLVATLKTHCDFNB-NXEZZACHSA-N 285.771 3.069 0 50 CGAA C(=C/c1ccc2c(c1)OCCO2)\c1ccc2c(c1)OCCO2 5027892 NHYUUMHHFNGVFN-OWOJBTEDSA-N 296.322 3.399 0 50 CGAA O=C(O)c1cccc2oc(/C=C/c3cccc(O)c3)nc12 328597100 DLIBQMKKZTVHHB-BQYQJAHWSA-N 281.267 3.402 0 50 CGAA COc1cccc(C=O)c1OCCCN1CCC[C@H](C)C1 4842746 XVEQGUBIBFWMEU-AWEZNQCLSA-N 291.391 3.009 0 50 CGAA O=C(Nc1cnn2cccnc12)[C@@H]1CCC[C@@H]2CCCC[C@H]21 2325818452 CNVAKAPBAANMNY-BFHYXJOUSA-N 298.390 3.274 0 50 CGAA CCc1cc2c(=O)n(-c3ccccc3)cnc2s1 227548 DBEYESOUTDCDMY-UHFFFAOYSA-N 256.330 3.010 0 50 CGAA O=C(Nc1cccc(Cl)c1Cl)c1cnccn1 227810 ROTGKCNPKWBFCE-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA CCC[C@H](C)C(=O)Nc1ccccc1C(=O)OCC 443582 JXNQMDUNQDCBCI-NSHDSACASA-N 263.337 3.238 0 50 CGAA COc1ccc(OC)c(N[C@H]2CCCC[C@@H]2OC)c1 758771 AAGHECJHZODJJM-JSGCOSHPSA-N 265.353 3.073 0 50 CGAA O=C(CCSc1ccccc1)Nc1nccs1 1062093 ZITCBHLLULIFFC-UHFFFAOYSA-N 264.375 3.264 0 50 CGAA CCCCOc1ccccc1NC(=S)N(C)C 2851788 KGSDKCYLFDZUMX-UHFFFAOYSA-N 252.383 3.124 0 50 CGAA Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=O 3246477 YSHYNOWWLSEUKJ-UHFFFAOYSA-N 255.104 3.300 0 50 CGAA COc1cc2c(cc1-c1ocnc1CC1CC1)OCCO2 2356152223 UJAUBIUTYVRCIB-UHFFFAOYSA-N 287.315 3.074 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2ccccc2F)c1 6741865 KLOSEBHLSZOYNA-GFCCVEGCSA-N 287.334 3.254 0 50 CGAA CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2C1 100846204 XXDHNSKORHFRAY-VXGBXAGGSA-N 289.762 3.494 0 50 CGAA CCCCNC(=O)Nc1cc(Cl)ccc1OC 2101514 KYTZMUIKEUTMLZ-UHFFFAOYSA-N 256.733 3.270 0 50 CGAA O=C(CNCc1ccccc1)Nc1ccc(Cl)cc1 52537575 SOTDSMXHUFBIKH-UHFFFAOYSA-N 274.751 3.068 0 50 CGAA COC[C@H](Nc1cc(C(C)C)nc(C)n1)c1ccccn1 65460413 MLUMAPDZFITOCK-HNNXBMFYSA-N 286.379 3.103 0 50 CGAA COc1ccc(-c2nc3c(C)nn(C4CCCC4)c3[nH]2)cn1 20819078 OTMIZKIAUYYOFB-UHFFFAOYSA-N 297.362 3.254 0 50 CGAA CCNC(=O)c1ccccc1-c1cc(OC)ccc1F 67654980 BURNYWIBSPDMFP-UHFFFAOYSA-N 273.307 3.251 0 50 CGAA COc1ccc(-c2noc(C3(c4cccnc4)CC3)n2)cc1 328595293 QGELUSGODAKZMC-UHFFFAOYSA-N 293.326 3.220 0 50 CGAA COc1c(F)cccc1CN(C)[C@@H]1CCOC(C)(C)C1 215933905 NOAPPVQGVIBPFD-CYBMUJFWSA-N 281.371 3.224 0 50 CGAA c1ccn2c(CNc3nccc(C4CCCC4)n3)cnc2c1 71755187 FROWMNNXYFRDHQ-UHFFFAOYSA-N 293.374 3.394 0 50 CGAA c1cc(C2CCCC2)nc(NCCC[C@@H]2CCOC2)n1 71770839 WPGILRWNRXIGLS-CYBMUJFWSA-N 275.396 3.363 0 50 CGAA CC(C)c1ccc(C(=O)N2CCCn3cncc3C2)cc1 72158761 NEZVWOPLGIQEEK-UHFFFAOYSA-N 283.375 3.053 0 50 CGAA CCOc1ccc(-c2cc(NCCO)nc3[nH]ccc23)cc1 72126587 VNGBNXALJMERIP-UHFFFAOYSA-N 297.358 3.033 0 50 CGAA Cc1cc(CNc2cc(N)ncn2)c2[nH]c(C)c(C)c2c1 71762350 GHPHEXXHBHGWDA-UHFFFAOYSA-N 281.363 3.077 0 50 CGAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2N 47218879 SVVHDHYXOWBXMA-CYBMUJFWSA-N 255.365 3.153 0 50 CGAA Cc1cc(-c2cccc3ncccc23)c(=O)[nH]c1C 96161288 BXMKIQFVVKISNV-UHFFFAOYSA-N 250.301 3.207 0 50 CGAA C[C@@H](Cc1cccs1)NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 239722526 CDDJXLLFTBUZPK-SCUASFONSA-N 263.406 3.232 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)no1 267722327 KIFYSZCGCLRKSK-HNNXBMFYSA-N 288.322 3.490 0 50 CGAA Oc1cccc(CC[C@H]2CCCCN2CCc2cn[nH]c2)c1 244716124 LIVPNFDAZIOKHG-QGZVFWFLSA-N 299.418 3.145 0 50 CGAA Clc1ccc([C@H]2CCCN(Cc3cc[nH]n3)C2)cc1 670442001 DARWSQOABPZLJW-ZDUSSCGKSA-N 275.783 3.443 0 50 CGAA O=C(O)c1c(-c2cnc(Cl)s2)noc1C(F)F 675057340 BXJNHNXSKXFWDV-UHFFFAOYSA-N 280.639 3.087 0 50 CGAA Cc1nc2ccc(OC[C@H]3C[N@]3Cc3ccccc3)cc2o1 1875378763 JTJLTQZFKSDHPZ-QRWLVFNGSA-N 294.354 3.399 0 50 CGAA c1ccc(-c2ccc(OC[C@@H]3C[N@@]3C3CCC3)cn2)cc1 1875379761 WHVHTMFSDYGWRP-JXFKEZNVSA-N 280.371 3.364 0 50 CGAA O=C(NC1CC(=C2CC2)C1)c1ncccc1-c1ccccn1 1875313602 QOKYOKGQZNMFAW-UHFFFAOYSA-N 291.354 3.126 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1CCNC1 134489180 IETVUNUTZUTRCA-KFWWJZLASA-N 280.456 3.097 0 50 CGAA O=C(Nc1ccc2c(c1)oc1ccccc12)N[C@H]1C[C@@H](O)C1 1465229860 YSDFUHNYTDGYJN-TXEJJXNPSA-N 296.326 3.231 0 50 CGAA CCC1(CC)CCCN(C(=O)Cc2cccnc2)CC1 170605683 AACWKIZDTTWOOX-UHFFFAOYSA-N 274.408 3.443 0 50 CGAA Cc1nc(CNc2cncc(Br)c2C)[nH]c1C 722737923 ITKPMKWBUTWSRO-UHFFFAOYSA-N 295.184 3.105 0 50 CGAA O[C@@H]1CCN(Cc2ccsc2)[C@@H](c2ccccc2)C1 636440463 FQRWPENVTWUZJJ-HZPDHXFCSA-N 273.401 3.446 0 50 CGAA CN(Cc1cccnc1)C[C@@H]1CCN(C[C@H]2CC=CCC2)C1 190487722 WYRRBTMKGZQRJV-HKUYNNGSSA-N 299.462 3.192 0 50 CGAA Cc1ncsc1CN[C@@H]1CCC[C@@H]1Cc1ccccn1 585093628 PJXNLNYCZUQSAL-UKRRQHHQSA-N 287.432 3.348 0 50 CGAA C=Cn1cc(CN[C@@H]2CCCOc3c(F)cccc32)cn1 194412184 FMYJMXDVRAXVIQ-OAHLLOKOSA-N 287.338 3.126 0 50 CGAA C[C@@]1(C2CC2)CN(c2ncc(C(F)(F)F)s2)CCO1 664177921 KJSRXUYNVFNPOB-NSHDSACASA-N 292.326 3.167 0 50 CGAA Cc1cc(C)n(C[C@H](C)N2CCC3(CCCC3)C2)n1 1529110026 IYKUZAFUYMMTKQ-HNNXBMFYSA-N 261.413 3.155 0 50 CGAA O[C@@H]1CCCN(C2CCC(c3ccccc3)CC2)C1 5092854 KDYFFBOYVUSBEM-OFLPRAFFSA-N 259.393 3.170 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(CCCCCC(=O)O)s1 12383717 ZRRUAFXNGWOXAK-JTQLQIEISA-N 283.393 3.133 0 50 CGAA CCCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1 14832593 YZKGAGOSNVYKIW-UHFFFAOYSA-N 262.353 3.410 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1 16578644 GMRQSUBKKJKIGH-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CC(C)CNCc1cc(Br)ccc1F 19882915 VUQYRDMFVDJZPA-UHFFFAOYSA-N 260.150 3.334 0 50 CGAA c1cnc2c(OC[C@H]3CC4CCN3CC4)cccc2c1 1857696320 VYNFBEBSYDVFCD-OAHLLOKOSA-N 268.360 3.098 0 50 CGAA CCCc1noc(CN2CCCc3ccc(C)cc32)n1 111262460 RTWWGTQOQLDEJH-UHFFFAOYSA-N 271.364 3.283 0 50 CGAA C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@H](C)[C@H]1C 841601699 VFYPITLKKHZTPL-KXUCPTDWSA-N 267.760 3.243 0 50 CGAA Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2cccnc2)c1 1848349801 RFDVEAHRRMEOHK-KRWDZBQOSA-N 296.326 3.141 0 50 CGAA CC(C)c1ccc(CN(C)C2CCN(C)CC2)cc1 238717 FCYLYAKQXGCECA-UHFFFAOYSA-N 260.425 3.336 0 50 CGAA C=CC(=O)Nc1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1 1335859581 BWRJDPLFTDRVAH-LLVKDONJSA-N 290.363 3.397 0 50 CGAA COc1ccc(C(=O)NC2CCCCCC2)c(OC)c1 288287 UJNGUUOZULFJAN-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA Cc1cc(C(=O)Nc2cc(C(C)(C)C)on2)c(C)o1 148110 VESOOXHASVSCAS-UHFFFAOYSA-N 262.309 3.434 0 50 CGAA O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1 245507 LXFFUJCYWBVJBW-UHFFFAOYSA-N 281.359 3.324 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(C)ccn1 253578 KZWXTLGOASWXPK-AWEZNQCLSA-N 270.332 3.186 0 50 CGAA Cc1ccc([C@@H](NC(N)=O)c2ccccc2)cc1C 437046 BKCFDKGKYNQDJJ-HNNXBMFYSA-N 254.333 3.061 0 50 CGAA Cc1ccc(Cl)c(OCC(=O)NCc2cccs2)c1 1052216 LKAWDZHPOLWBIH-UHFFFAOYSA-N 295.791 3.405 0 50 CGAA COc1cc2c(cc1OC)C(Cc1ccccc1)=NCC2 1734550 IKVBMVPAYKTEAQ-UHFFFAOYSA-N 281.355 3.292 0 50 CGAA Cc1cc(C)c2c(n1)nn1c(NC(C)C)cc(C)nc21 2324854 HCNOXYZKFMYAGF-UHFFFAOYSA-N 269.352 3.023 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2cccc(C(=O)O)c2)c1 2880830 UFSUHQBLVIGTPO-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA O=C(CSc1nnc(-c2cccnc2)o1)c1ccccc1 2911454 SKZMDRUTJMFGLK-UHFFFAOYSA-N 297.339 3.107 0 50 CGAA CO[C@@](C)(c1ccccc1)[C@@](C)(O)c1ccccc1 3132705 NACJJXQFPDJAQO-IRXDYDNUSA-N 256.345 3.456 0 50 CGAA O[C@@H](CNCc1ccccc1)C12CC3CC(CC(C3)C1)C2 3897337 HZJORPGYZRVQJZ-NNGLDNROSA-N 285.431 3.354 0 50 CGAA C[C@@H](O)CNCc1ccc(-c2cccc(Cl)c2)o1 4842614 HECBAGJYBDITHX-SNVBAGLBSA-N 265.740 3.070 0 50 CGAA Cc1cccc(Cn2nc(NC(=O)c3ccco3)cc2C)c1 6701260 CDUYOLGNEYQMAK-UHFFFAOYSA-N 295.342 3.394 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)CC12CCCCC2 8755359 RSTPQCYGFFSEEV-UHFFFAOYSA-N 267.369 3.289 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccccc2O)c1C 9814399 WBEIYVXPBROYOT-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1ccc(C)c(CC(=O)Nc2cnc3n2CCCC3)c1 67714793 MXRBAJCBABDSIW-UHFFFAOYSA-N 283.375 3.017 0 50 CGAA O=C(C[C@@H]1CCOc2ccccc21)N1Cc2ccccc2C1 117653352 SCMQFPVKSFPPCD-AWEZNQCLSA-N 293.366 3.485 0 50 CGAA Cc1nn(C)c(C)c1CN(C1CC1)C1Cc2ccccc2C1 65492539 RDRUOQPQWGJEMQ-UHFFFAOYSA-N 295.430 3.169 0 50 CGAA CS[C@@H]1CCCC[C@@H]1N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 300412219 SAPJVVHQMZAWJD-ODXJTPSBSA-N 269.454 3.064 0 50 CGAA Cc1ccc(NC(=O)CC(=O)Nc2ccccc2C)cc1 65362205 UIKFPIFSYASJNX-UHFFFAOYSA-N 282.343 3.271 0 50 CGAA CCc1noc(N)c1C(=O)Nc1ccc(C)c(Cl)c1 112287 KJYDBFRMMMRDMV-UHFFFAOYSA-N 279.727 3.033 0 50 CGAA COc1cccc(CC[C@@H](C(=O)O)c2ccccc2)c1 71772749 MMHUEZJAURUVAD-MRXNPFEDSA-N 270.328 3.496 0 50 CGAA COC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12 6126415 DZXMWDYTDYJWNQ-UHFFFAOYSA-N 279.295 3.394 0 50 CGAA COCC1(CNC(=O)c2cc(Cl)ccc2F)CCC1 282582781 HDKDHQRELSHOLM-UHFFFAOYSA-N 285.746 3.026 0 50 CGAA CN(C)c1nccc(N2CCC[C@@H](c3ccccc3)CC2)n1 607144778 OZFGLJBWLMCZBH-MRXNPFEDSA-N 296.418 3.317 0 50 CGAA Brc1ccc(CCN2CCCCC2)cc1 95495558 RHXYBJOTCBAJCW-UHFFFAOYSA-N 268.198 3.478 0 50 CGAA COC[C@@H]1CCCCN1Cc1cc2ccccc2n1C 97711702 IWADIFYPLGYLHY-HNNXBMFYSA-N 272.392 3.179 0 50 CGAA Cc1nc(C)c(-c2ccc(CCC(=O)O)cc2)s1 534663371 UQJXQHUPDVHDEZ-UHFFFAOYSA-N 261.346 3.444 0 50 CGAA CC(C)C[C@H]1OCCC[C@H]1NC(=O)c1ccncc1Cl 184810642 XSALBSAKEJFTLV-ZIAGYGMSSA-N 296.798 3.059 0 50 CGAA CC1(C)Cc2c(-c3cc(N)ccc3CCO)cccc2[C@H]1N 863727408 UOTVFNKLXKPRTH-GOSISDBHSA-N 296.414 3.053 0 50 CGAA Cc1ccc(C)c(-c2n[nH]cc2CN(C)Cc2ncc[nH]2)c1 67604865 PXZWMMIPVMURRG-UHFFFAOYSA-N 295.390 3.049 0 50 CGAA C[C@@H](NCCCNc1ccccc1)[C@H]1CC1(F)F 888098875 PVPGTQGWIVKLJY-DGCLKSJQSA-N 254.324 3.122 0 50 CGAA CCN(CCN(C)C)Cc1cccc(Cl)c1Cl 19632716 SLAFWKSYSITCAU-UHFFFAOYSA-N 275.223 3.377 0 50 CGAA Cc1ccc(-c2noc(-c3cc4c(s3)CCOC4)n2)cn1 273820700 NSPBWUMWDDSYNV-UHFFFAOYSA-N 299.355 3.241 0 50 CGAA Cc1cnccc1CCN[C@H]1CS[C@H](C(C)C)C1 277060895 DHLAFZIBDADHFN-CABCVRRESA-N 264.438 3.052 0 50 CGAA CC(C)[C@@H](C)N(C(=O)c1cc(C(C)(C)C)n[nH]1)C1CC1 170599955 XQJHBWLJDXBEPC-LLVKDONJSA-N 277.412 3.356 0 50 CGAA C[C@H]1C[C@H](CC(=O)NCC2(O)CCCC2)CC(C)(C)C1 170626781 ADMBLJJHPQEKTD-UONOGXRCSA-N 281.440 3.260 0 50 CGAA CC(C)c1nc(COc2ccccc2-c2ccnn2C)no1 279948950 YOAYRKRTKJXDLD-UHFFFAOYSA-N 298.346 3.173 0 50 CGAA CC(C)(C)c1ccc(CCNC(=O)c2cncs2)cc1 642275948 HESSNQQYQRUDCA-UHFFFAOYSA-N 288.416 3.413 0 50 CGAA CCC(CC)Nc1c(N)cc(C)c(C)c1[N+](=O)[O-] 196295556 DKAAQXSIAFALQW-UHFFFAOYSA-N 251.330 3.394 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3coc4c3C(=O)CCC4)C[C@H]2C1 216568849 WEZAIQVHFJYOJU-QWHCGFSZSA-N 299.370 3.227 0 50 CGAA CCCCNC(=O)C1CCN(Cc2ccc(C)cc2)CC1 19907393 QMNAHIQXXGDXJC-UHFFFAOYSA-N 288.435 3.123 0 50 CGAA Cc1ccn(Cc2nc(C3(c4ccccc4)CCC3)no2)n1 651268512 MMRMXPMRZKSMAN-UHFFFAOYSA-N 294.358 3.093 0 50 CGAA CCCC[C@@H](C)C(=O)N[C@H](c1nccc(C)n1)C1CC1 241470660 NWWMBUBDFFMHFP-RISCZKNCSA-N 275.396 3.179 0 50 CGAA CCC[C@]1(CO)CCN(CCOc2c(C)cccc2C)C1 808796802 RHWZFDQJMCYPQA-SFHVURJKSA-N 291.435 3.167 0 50 CGAA Cc1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)CC2)c(C)s1 1875287354 GSANQAWHWPGJML-RYUDHWBXSA-N 295.404 3.128 0 50 CGAA Fc1c(Br)ccc2nc(S)sc12 1848351644 BIOOCUPHIKZDEB-UHFFFAOYSA-N 264.144 3.487 0 50 CGAA C[C@H](c1ccccc1Cl)N(C)Cc1csnn1 130856656 NIBUAAKPAPVMJQ-SECBINFHSA-N 267.785 3.385 0 50 CGAA Cc1cc(C)c(CN2CC[C@]3(CCCNC3)C2)cc1C 67674512 HYCITFGOMOSIFC-SFHVURJKSA-N 272.436 3.187 0 50 CGAA CC(C)(C)c1ccc(C(=O)n2nnc3ccccc32)cc1 66505 CCJUORRTMBZRPC-UHFFFAOYSA-N 279.343 3.417 0 50 CGAA O=c1oc2ccccc2c2nn(-c3ccc(F)cc3F)cc12 2080385369 CUEUNISGKCMZLW-UHFFFAOYSA-N 298.248 3.410 0 50 CGAA CC1(C)CN(C(=O)C2=C(Cl)CC2)CC2(CCCC2)O1 2325805539 PTQQIGUYESSKBA-UHFFFAOYSA-N 283.799 3.223 0 50 CGAA CC(C)[C@H]1OC(=O)C2(CCCCC2)C(=O)C1(C)C 86850 RNLICJGWQHITOC-LLVKDONJSA-N 252.354 3.114 0 50 CGAA COc1ccc2ccccc2c1CN1CCSCC1 183157 CTANMUUMVKQBQS-UHFFFAOYSA-N 273.401 3.397 0 50 CGAA O[C@@H](Nc1nc2ccccc2s1)C(Cl)(Cl)Cl 271770 VPXGGKJBKDHEPE-SSDOTTSWSA-N 297.594 3.397 0 50 CGAA Cc1ccc(OCc2nc(-c3cccnc3)no2)c(C)c1 352218 CQMRROVSVZUOSE-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA COc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1 404110 LMLGFNHDEGGHOJ-UHFFFAOYSA-N 265.316 3.130 0 50 CGAA Cc1cc(OCC(=O)N2CCCCC2)ccc1Cl 455340 WQQUXJVZRHSSHS-UHFFFAOYSA-N 267.756 3.040 0 50 CGAA Cc1cc(C)n(-c2nc3ccccc3nc2Cl)n1 482023 WZFNHSWASDLENP-UHFFFAOYSA-N 258.712 3.086 0 50 CGAA COc1ccc(-c2cc3ccccc3c(=O)o2)cc1 485839 LCTOHXUIVJEHSV-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic CCCCC(=O)OCC(=O)c1ccc(Br)cc1 1601198 VEDRYOHPAXBVIU-UHFFFAOYSA-N 299.164 3.365 0 50 CGAA Cc1cc(-c2ccc(CN(C)C)cc2CO)c(F)cc1O 2356144852 OZHKMHWARYSTAZ-UHFFFAOYSA-N 289.350 3.061 0 50 CGAA Cc1cccc(OCc2ccc3c(n2)NCC3)c1C 2356146814 WRHHIPRCMKSVEW-UHFFFAOYSA-N 254.333 3.245 0 50 CGAA COc1cccc(OCCCCSc2ncccn2)c1 2824030 FHJICGBWEPYHCW-UHFFFAOYSA-N 290.388 3.437 0 50 CGAA O=C(Cc1c(F)cccc1Cl)NCc1ccccc1F 3323253 UBMFBFVQPXGVBC-UHFFFAOYSA-N 295.716 3.477 0 50 CGAA O=C(O)Cc1csc(-c2cccc(Br)c2)n1 3407908 IDCRSZLCNDGRCW-UHFFFAOYSA-N 298.161 3.200 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc3c(c2)OCCO3)cc1C 3478790 QRDRYXBNJHUBHH-UHFFFAOYSA-N 297.354 3.256 0 50 CGAA CN(Cc1ccccc1Cl)C(=O)[C@@H]1CC1(C)C 133508657 KMQNZXMLKVFTCX-NSHDSACASA-N 251.757 3.345 0 50 CGAA CC[C@@H](C)N(Cc1ccc(C)cc1)Cc1ncnn1CC 55211142 RDGMQCCRTVDIHR-OAHLLOKOSA-N 286.423 3.407 0 50 CGAA CCSc1nnc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)s1 101082622 GOJANEFCFSLCMR-XHNCKOQMSA-N 283.422 3.025 0 50 CGAA O=C(Nc1cnc2n1CCCC2)c1cc2ccccc2cn1 67540941 DSCLCYNQIOKMLX-UHFFFAOYSA-N 292.342 3.020 0 50 CGAA CO[C@H](CNC1Cc2ccccc2C1)c1cccs1 65494149 FJCXVQITRYDAOE-OAHLLOKOSA-N 273.401 3.193 0 50 CGAA COC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C 25721782 ZRLLIXSRKOMDAU-MBZKLQCLSA-N 256.651 3.117 0 50 CGAA Cc1cc(CN2CCC[C@H](c3ccn[nH]3)C2)cc(C)c1O 67871683 SCJVGSXGJNNLPN-HNNXBMFYSA-N 285.391 3.112 0 50 CGAA Cc1cc(NCc2snnc2C)nc(-c2ccccc2)n1 65455855 PPMWXAYUEYSZKQ-UHFFFAOYSA-N 297.387 3.224 0 50 CGAA CCOC(=O)C(F)(F)c1ccc(F)c(Cl)c1 31829528 ANXWAYKMMWYYFN-UHFFFAOYSA-N 252.619 3.134 0 50 CGAA CCN1C(=O)O[C@](C)(CC(C)(C)c2ccccc2)[C@@]1(C)O 1430401 PLALQMODYHNVOD-IAGOWNOFSA-N 291.391 3.294 0 50 CGAA COc1cc(-c2ccc(Cl)cc2Cl)nc(N)n1 32587089 XXIUNJPNCIXWEE-UHFFFAOYSA-N 270.119 3.041 0 50 CGAA C[C@H]1C[C@@H]1c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1 127853001 BOPOGXYKCMZOAC-GWCFXTLKSA-N 298.342 3.460 0 50 CGAA CC(C)c1nccn1[C@H](CCn1cncn1)c1ccccc1 71771091 VMWLSKPUDXECOL-MRXNPFEDSA-N 295.390 3.278 0 50 CGAA COc1ccc(CN2CC=C(C)CC2)cc1Cn1cccn1 216248040 VNXZOARSZAWHOG-UHFFFAOYSA-N 297.402 3.092 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC1CCCC1 217907294 DXORHDLHFIBRBN-KGLIPLIRSA-N 282.428 3.355 0 50 CGAA CCC(CC)(CNC1CCC2(CCOCC2)CC1)C(=O)O 263082990 RYGQRSXZMWLKJX-UHFFFAOYSA-N 297.439 3.206 0 50 CGAA Cc1cccc(C)c1NC(=O)C(C)(C)Br 41736230 QGXWWGNASCUGGE-UHFFFAOYSA-N 270.170 3.415 0 50 CGAA Cc1cc(CN2CCCC2)cc(-c2c[nH]nc2C)c1 426405772 SOFINSRZLHPRSV-UHFFFAOYSA-N 255.365 3.289 0 50 CGAA O=C(c1cncc(-c2cc3ccccc3o2)n1)N1CCCC1 426574725 LPJRVCOXAJRJHX-UHFFFAOYSA-N 293.326 3.126 0 50 CGAA C[C@@H]1CN(c2ccc(F)cn2)C[C@@H](c2ccccc2)O1 266029565 RNFNUDAOCGMNCW-DOMZBBRYSA-N 272.323 3.187 0 50 CGAA CCCSc1ccc(NC(=O)NCC2(C)COC2)cc1 95503243 BQSDQLJSLQVRQY-UHFFFAOYSA-N 294.420 3.347 0 50 CGAA Nc1ccc(Cl)c(I)c1Cl 145330302 RUDLUDMSNSKIGM-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA CCC[C@H](CNC(=O)c1c(C)cc(F)cc1C)OCC 628339069 DOUZSMXBHGTEMH-CQSZACIVSA-N 281.371 3.378 0 50 CGAA COC(=O)c1c(Cl)cc(Cl)cc1OC(F)F 263624418 QGWIMEQIZACZIA-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA FC(F)Oc1ncc(Br)cc1C(F)(F)F 396048623 AIWJMUAHLWLFRM-UHFFFAOYSA-N 292.001 3.464 0 50 CGAA Fc1ccccc1CCCNC1CSCCSC1 826626752 WVMQDVRYFAMCMU-UHFFFAOYSA-N 285.453 3.197 0 50 CGAA COc1ccc(-c2cccc(C(=O)O)c2OC)c(OC)c1 65351664 PKQNGNVLHFWFCW-UHFFFAOYSA-N 288.299 3.078 0 50 CGAA in-vitro Cc1nnc([C@H](C)NC2CCC3(CC2)CC3(F)F)s1 952993178 QCFVFIDPMLBEPW-JNHNWMDNSA-N 287.379 3.465 0 50 CGAA CC[C@H](C(=O)Nc1cnn(CC)c1C)c1ccccc1 874819846 MRPWCDNMKCPUKO-AWEZNQCLSA-N 271.364 3.344 0 50 CGAA COc1cccc(OC)c1-c1cccc(SC)n1 952991150 YSQCWMFQMSVKQN-UHFFFAOYSA-N 261.346 3.488 0 50 CGAA Cc1cc(C(=O)N(CC(F)F)c2ccccc2F)no1 1775988592 RCDVSGLLGSOTBK-UHFFFAOYSA-N 284.237 3.034 0 50 CGAA C[C@@H](CO)CN1CCN(Cc2ccccc2)c2ccccc21 678045614 IEIOSYZTDDYAQY-MRXNPFEDSA-N 296.414 3.142 0 50 CGAA Cc1cc(-n2cccn2)ccc1NC(=O)c1ccoc1 190222110 YMYRHNYYLUTUAF-UHFFFAOYSA-N 267.288 3.026 0 50 CGAA Cc1cnc(NC(=O)C2(c3ccccc3)CCCC2)[nH]1 572301366 CEKJNMAIXIQROS-UHFFFAOYSA-N 269.348 3.169 0 50 CGAA CC[C@@H](NC(=O)C1(C(F)(F)F)CCCC1)[C@H](O)C(C)C 416251329 IWYZIDNWLDCJGZ-GHMZBOCLSA-N 295.345 3.021 0 50 CGAA Cc1c(-n2ccnc2-c2cccnc2)cc2nc[nH]c2c1C 1772804381 NUKPVJXLAVVDIW-UHFFFAOYSA-N 289.342 3.427 0 50 CGAA COc1cc(CNC2CCCCCC2)cc(OC)c1O 5022393 IQGHGGMGPDLDQO-UHFFFAOYSA-N 279.380 3.222 0 50 CGAA C1=C(c2ccccc2)N=C2NN=NN2[C@H]1c1ccccc1 5604370 BPQBPYCYPRIGLJ-OAHLLOKOSA-N 275.315 3.326 0 50 CGAA CC(C)CN1CCC[C@H](Nc2ccc(F)cc2)C1 14964802 TXOKKCWEWMXAFP-HNNXBMFYSA-N 250.361 3.358 0 50 CGAA C[C@H]1CN(Cc2cccc(O)c2)Cc2ccccc2O1 14997366 AGCZNRZIABKZTI-ZDUSSCGKSA-N 269.344 3.175 0 50 CGAA CCCN1CCN(C(=O)c2ccc3ccccc3c2)CC1 16603506 BDXUFOSHJCJFEF-UHFFFAOYSA-N 282.387 3.008 0 50 CGAA CC(C)NC(=O)Cc1ccc(-c2ccccc2)cc1 17300567 GXYPDOPMACZJPH-UHFFFAOYSA-N 253.345 3.421 0 50 CGAA COc1ccc(CNC(=O)CCc2ccc(F)cc2)cc1 18115321 VFVHSSYPFBNCFA-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA COc1cccc(/C=C/c2nc3ccccc3n(C)c2=O)c1 4318401 KCFVNJWZYZSABM-ZHACJKMWSA-N 292.338 3.113 0 50 CGAA Cc1cccnc1CN1CCN([C@H]2CCC(C)(C)C2)CC1 1857679078 WFZUNZSJQVPHGE-INIZCTEOSA-N 287.451 3.086 0 50 CGAA O=C(CCC(=O)N1C[C@H]2CCC[C@@H](C2)C1)c1ccccc1 247805225 YRITYTVBYROOEQ-GJZGRUSLSA-N 285.387 3.298 0 50 CGAA Brc1ccc(OC[C@@H]2CCCCO2)cc1 35150019 CVNGXKCLSDSPQK-LBPRGKRZSA-N 271.154 3.397 0 50 CGAA in-vitro C[C@@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 37677 VSNKBMAJQXMTMJ-ZYHUDNBSSA-N 299.823 3.116 0 50 CGAA Cc1cnccc1CCN1CCC[C@@H]1c1cccnc1 583319502 SMLSOZLEHVVESR-QGZVFWFLSA-N 267.376 3.165 0 50 CGAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nnc(C2CCC2)o1 685939534 DSMDHPVUAWZQQN-KWCYVHTRSA-N 275.396 3.490 0 50 CGAA O=C1CCC(=O)N1C1c2ccccc2Oc2ccccc21 174860 MHWNVIOPDLIRPG-UHFFFAOYSA-N 279.295 3.031 0 50 CGAA CCN(C(=O)Cn1cnc2ccccc21)c1ccccc1 1926934 IEWSQPXIYXWICX-UHFFFAOYSA-N 279.343 3.089 0 50 CGAA C[C@H]1[C@H](C2CC2)[C@@H]1C(=O)N1CCC=C(c2ccccc2O)C1 2325791369 SRDQMWOAZZQYKY-JBBXEZCESA-N 297.398 3.300 0 50 CGAA Cc1[nH]nc2c1CN(c1ccc3cnc(Cl)cc3c1)CC2 2325797344 DJOIRGPRIFXFHM-UHFFFAOYSA-N 298.777 3.482 0 50 CGAA c1cc(O[C@@H]2CCCCO2)ccc1O[C@@H]1CCCCO1 401310 RMWYEXHGOAQKOS-HZPDHXFCSA-N 278.348 3.497 0 50 CGAA CCc1ccc(CNCc2ccc3c(c2)OCO3)cc1 172091 IWOPODOWUMOAKZ-UHFFFAOYSA-N 269.344 3.268 0 50 CGAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1 309402 LXVQCEKCINIMNJ-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA CC(C)CNC(=O)c1cc(-c2cccc(Cl)c2)on1 425656 KICNOJDMYPJTFT-UHFFFAOYSA-N 278.739 3.381 0 50 CGAA CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(OC)c1 440459 HRNNQJZUDFDXHB-UHFFFAOYSA-N 299.370 3.366 0 50 CGAA Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)no1 619249 DLULNHUKRUXZEH-UHFFFAOYSA-N 270.332 3.434 0 50 CGAA CCOC(=O)c1ccc(NCc2ccccc2OC)cc1 2886140 JVESNMFYLUOFQL-UHFFFAOYSA-N 285.343 3.484 0 50 CGAA O=S(=O)(c1ccc2ccccc2c1)N1CCCCCC1 4043887 ZVMSHVKNHHWLGQ-UHFFFAOYSA-N 289.400 3.405 0 50 CGAA Cc1cccc(NC(=O)c2ccc(F)cc2)c1C(=O)O 4823912 AJHOVNBLPHAHDM-UHFFFAOYSA-N 273.263 3.085 0 50 CGAA C[C@@H](Nc1nc(Cl)ncc1F)c1ccccc1 9235576 CVBHBFDATBBXBX-MRVPVSSYSA-N 251.692 3.442 0 50 CGAA COc1cccc2c(C)cc(NCCN3CCCCC3)nc12 23634372 CFJLAPGDEBSXEH-UHFFFAOYSA-N 299.418 3.450 0 50 CGAA CC[C@H](C)N(C(=O)c1cccnc1OC)C1CCCC1 55342537 VLSUNEYSKPPRPM-LBPRGKRZSA-N 276.380 3.274 0 50 CGAA CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)/C=C/c1ccccc1 67803413 HILKTVSLFWGXFO-ZHACJKMWSA-N 297.402 3.379 0 50 CGAA C/C(=C\c1ccco1)CN(Cc1nccn1C)C1CC1 65451106 RZYDFOJISAIQOJ-JLHYYAGUSA-N 271.364 3.081 0 50 CGAA OCc1ccnc(-c2cccc(C(F)(F)F)c2)c1 65386924 KNJGYDXCORMXOF-UHFFFAOYSA-N 253.223 3.260 0 50 CGAA CCOc1ncccc1-c1cc(O)c(F)c(F)c1 67788604 GDJWCNOBKXWFCQ-UHFFFAOYSA-N 251.232 3.131 0 50 CGAA C[C@H](CNC(C)(C)C)C(=O)c1cn(C)c2ccccc12 34454677 QGWPHKRZVNQLLD-GFCCVEGCSA-N 272.392 3.385 0 50 CGAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@@H]3CCCO3)cc21 2465912 SQRBRJKPNNKVOT-HNNXBMFYSA-N 287.359 3.378 0 50 CGAA biogenic CCc1nnc(S)n1-c1ccccc1C(F)(F)F 6395636 UAOPOEXIJIRXTB-UHFFFAOYSA-N 273.283 3.137 0 50 CGAA CC[C@H]1CCCCN1CCCNC(=O)Nc1ccccc1 72117761 FKFOAWDUWQNCCO-INIZCTEOSA-N 289.423 3.463 0 50 CGAA CC(C)n1[nH]c(=O)c2c1N=C(O)C[C@@H]2c1ccccc1F 71280182 JIJQKZCOGPLQPC-SNVBAGLBSA-N 289.310 3.020 0 50 CGAA c1cncc([C@H]2CCCN2c2cc(NCC3CC3)ncn2)c1 362722856 FKYHZMGDXMBMGN-OAHLLOKOSA-N 295.390 3.035 0 50 CGAA CCc1noc(CN(CC)Cc2cccc3[nH]ccc23)n1 214974030 FQLCSEDJRYZYMY-UHFFFAOYSA-N 284.363 3.135 0 50 CGAA COC[C@@H]1CCN(Cc2cnc(-c3ccccc3)s2)C1 215139755 FMDACJJIDYHXOI-CYBMUJFWSA-N 288.416 3.278 0 50 CGAA CN(C)c1nnc(SC[C@H]2CCCC2(F)F)s1 450845569 RUAHGWBESIMYPA-SSDOTTSWSA-N 279.381 3.132 0 50 CGAA COc1cccc([C@@H](O)CNC[C@@H](C)c2ccccc2)c1 131166166 ZMMNFJLYRZATHY-KDOFPFPSSA-N 285.387 3.122 0 50 CGAA CC(=O)Nc1ccc(-c2cn(CC3=CCCCC3)nn2)cc1 82170609 ZTIRCTVLQHYQNL-UHFFFAOYSA-N 296.374 3.404 0 50 CGAA Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1 48409120 LXPWWMOPMJPRND-UHFFFAOYSA-N 251.333 3.161 0 50 CGAA COc1cccc(Cl)c1-c1nc(C(=O)O)cs1 228763313 JSKBQIVFRCCIQN-UHFFFAOYSA-N 269.709 3.170 0 50 CGAA Brc1cccc(O[C@@H]2CCCOC2)c1 143447689 WCPPMSSSKRCJMJ-LLVKDONJSA-N 257.127 3.007 0 50 CGAA Cn1cc(CN2C[C@H](c3ccccc3)C(C)(C)C2)cn1 134263854 ROAXYSHFFCDANK-MRXNPFEDSA-N 269.392 3.046 0 50 CGAA CC[C@H](NC[C@H](C)[S@](C)=O)c1cccc(Cl)c1F 161957342 YSAJLKRVWAIHRD-RPRQWQAVSA-N 291.819 3.287 0 50 CGAA O[C@@]12CCCN=C1c1ccccc1[C@@H]2c1ccccc1 96027456 GKLRTINMVSRVOP-FUHWJXTLSA-N 263.340 3.146 0 50 CGAA CCN(CC)c1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96152427 HFBXBBQLAXACCU-CYBMUJFWSA-N 287.363 3.087 0 50 CGAA CN1CCCC[C@H]1C(=O)N(C/C=C/c1ccccc1)C1CC1 97773106 OMQHEEQZFGCJFO-HKMNZKMDSA-N 298.430 3.175 0 50 CGAA c1cc2c(cc1Cc1nnc([C@@H]3CCOC3)o1)CCCC2 299746010 USGWZBGCVOBRHK-OAHLLOKOSA-N 284.359 3.043 0 50 CGAA COC(=O)c1cc(F)cc(Br)c1Cl 263624993 VVFMGDHUTPSHBN-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA Clc1ncc(Br)cc1N1CCCC1 575442703 JZPBVTDXOKDJSJ-UHFFFAOYSA-N 261.550 3.098 0 50 CGAA Oc1nc(-c2cn[nH]c2)nc2sc3c(c12)CCCCC3 585137031 FBBMKMDDASRBON-UHFFFAOYSA-N 286.360 3.056 0 50 CGAA COc1cccc2c(=O)n(C[C@@H]3CC34CCCCC4)cnc12 584900184 UPQXGTRJMYHCOE-ZDUSSCGKSA-N 298.386 3.376 0 50 CGAA O=C1N=CC=C[C@@H]1c1noc([C@H](F)CC2CCCCC2)n1 1875270393 CWMLSPAISVKSFA-VXGBXAGGSA-N 291.326 3.301 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1ccc(F)cc1Cl 1875378775 KBXRQIUMWLRZIS-BZNIZROVSA-N 257.736 3.198 0 50 CGAA Cc1cc(Cl)nc(Cn2ccnc2-c2ccccn2)c1 1875317740 CDCZJGUXUGJRSN-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA C[C@@H]1CCN(C[C@@H]2OCC[C@H]2F)[C@@H](c2ccco2)C1 1875405323 CVLAITPWVSNFEU-BHPKHCPMSA-N 267.344 3.180 0 50 CGAA COc1nc2ccccc2cc1-c1nc(C)cnc1C 1875249321 SURKLWQHPIJXEG-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA Cc1ccc(C(=O)[C@@H](C)Oc2ccc(C=O)cc2)cc1 12956434 TVIQMFUFYVSKIE-CYBMUJFWSA-N 268.312 3.458 0 50 CGAA Cc1scc(C(=O)Nc2nnc(C3CC3)s2)c1C 13746607 LJNFHBPYSYYEJF-UHFFFAOYSA-N 279.390 3.346 0 50 CGAA CCCC(=O)Nc1cccc(C(=O)N2CCCCCC2)c1 14555629 RGLSLEPGHJIADP-UHFFFAOYSA-N 288.391 3.441 0 50 CGAA CCNC(=O)Cc1coc2ccc(C(C)(C)C)cc12 16607323 ZSGCJDBGYFUVEB-UHFFFAOYSA-N 259.349 3.409 0 50 CGAA O[C@H]1C[C@@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@@H]2C1 1857689851 MKMROXXAWDCDOP-PJXYFTJBSA-N 288.778 3.095 0 50 CGAA CCN(CC)CCOc1ccc(Br)cc1 182398 XKIFTEHOCFPRJE-UHFFFAOYSA-N 272.186 3.170 0 50 CGAA in-vitro Cc1cc(NC(=O)c2ccccc2CC(C)(C)C)nc(O)n1 904163959 CRNRXFAXKAGLGS-UHFFFAOYSA-N 299.374 3.332 0 50 CGAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1C 100055892 OZJVMIJHEXQGSW-ATZCPQFDSA-N 281.355 3.005 0 50 CGAA CC(C)[C@@H](CN=c1ccc2cccc(Cl)c2[nH]1)N(C)C 534661264 FEROKSNVLIHMSU-CQSZACIVSA-N 291.826 3.308 0 50 CGAA CCc1cnc(NCCc2cccc(Cl)c2)nc1 95387709 RULOLYMRMKZZCI-UHFFFAOYSA-N 261.756 3.347 0 50 CGAA Cc1cnc(-c2c(F)cccc2CO)nc1-c1cccnc1 2325827266 ASOFUYJUXVMUCV-UHFFFAOYSA-N 295.317 3.145 0 50 CGAA Cc1ccc(C(=O)Nc2cccc([C@@H](O)C(F)(F)F)c2)[nH]1 2325874316 IGJRJQMLYFHXFP-GFCCVEGCSA-N 298.264 3.171 0 50 CGAA O=C1N[C@@H](c2ccc3cc[nH]c3c2)Nc2ccccc21 877843374 LEQFVQTVVZTNFZ-HNNXBMFYSA-N 263.300 3.022 0 50 CGAA CCOc1ccc(NC(=O)c2ccc(F)cc2)cc1 146647 FQTIQPHECPJFOJ-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(F)cc1F 174879 RZGRGYLCLDNKOC-NXEZZACHSA-N 253.292 3.368 0 50 CGAA Oc1ccc(-c2csc(-c3cccnc3)n2)c(O)c1 177503 XTEVLIJRVYOWOQ-UHFFFAOYSA-N 270.313 3.283 0 50 CGAA CSc1cccc(NS(=O)(=O)c2cccs2)c1 469870 DDOHBLJYJCOEHB-UHFFFAOYSA-N 285.415 3.271 0 50 CGAA CCOc1ccc(C(=O)NCc2cccs2)cc1 475183 VCHZAXAWEQHJFR-UHFFFAOYSA-N 261.346 3.077 0 50 CGAA Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1 512872 RNFYEIHSDAWJBP-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA Cc1ccccc1OCCn1c([C@@H](C)O)nc2ccccc21 572469 CMXNSIFGFDYLNX-CQSZACIVSA-N 296.370 3.477 0 50 CGAA COc1ccccc1OCC(=O)Nc1cccc(C)c1 577661 HNFVCBUWZVUGEH-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA CCCCCOC(=O)c1cc2ccccc2oc1=O 2471062 BVLNVPMWHNPRRG-UHFFFAOYSA-N 260.289 3.140 0 50 CGAA Cc1cc(C)c(OCC(=O)Nc2cccc(O)c2)cc1C 2880197 MOHNPXMOCKTTJO-UHFFFAOYSA-N 285.343 3.335 0 50 CGAA aggregator CC(=O)Nc1cc(C)ccc1NC(=O)c1cccs1 4520005 VHIDLGSIMATSFP-UHFFFAOYSA-N 274.345 3.267 0 50 CGAA CCc1c(SCC(=O)O)nc2ccccc2c1C 4536060 OZUYSJNFTZIWAO-UHFFFAOYSA-N 261.346 3.282 0 50 CGAA c1ccc(-c2ccc(CNc3ncn[nH]3)cc2)cc1 4999810 SYHRQBKVROCPRH-UHFFFAOYSA-N 250.305 3.084 0 50 CGAA CCNCCOc1ccc(Cc2ccccc2)cc1 6728724 ZBEBZVNIQQPHDP-UHFFFAOYSA-N 255.361 3.266 0 50 CGAA CC[C@H](C)N(Cc1cccnc1)C(=O)c1ccc(OC)o1 55152959 NLOLUTFBCAYCJN-LBPRGKRZSA-N 288.347 3.124 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C/C=C/c1ccccc1 227223138 IWVYMKWZHCOCEU-IWEMJTCJSA-N 285.387 3.418 0 50 CGAA CCO[C@H](C)C(=O)N1C[C@H](C)C[C@H]1c1cccc(F)c1 247204547 UOZBHTNSJOSQDC-JMSVASOKSA-N 279.355 3.160 0 50 CGAA CCc1noc([C@@H]([C@@H](C)CC)N2Cc3ccccc3C2=O)n1 20864220 PCBOYUWRMDXMEC-XHDPSFHLSA-N 299.374 3.375 0 50 CGAA C[C@@H](c1cccnc1)N(C)Cc1cccc(-n2cccn2)c1 65426605 JTVRTOVYXHMNBA-HNNXBMFYSA-N 292.386 3.460 0 50 CGAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@H]3CCCO3)cc21 75428 SQRBRJKPNNKVOT-OAHLLOKOSA-N 287.359 3.378 0 50 CGAA biogenic CCN(C)[C@H](c1ccccc1)c1nc(-c2ccncc2)no1 253417204 FUUIIPMKGPECAM-OAHLLOKOSA-N 294.358 3.173 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2c2ccccn2)c(C)o1 72475620 QYSXIOCLXPSKAA-OAHLLOKOSA-N 270.332 3.269 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1ccc(COC)s1 215515248 KWRCHSIXGXEYMG-GFCCVEGCSA-N 279.405 3.465 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2C(=O)N1CCCC2(CC2)C1 335695024 WEEDJZKWTYMLTC-LBPRGKRZSA-N 290.432 3.274 0 50 CGAA C[C@H](c1ccc(-c2ncccc2F)cc1)N1CCOCC1 426689872 NWNJGFKPOGNWRV-CYBMUJFWSA-N 286.350 3.281 0 50 CGAA c1ccc(-c2csc(-c3nc([C@H]4CCOC4)no3)n2)cc1 96149643 IWPZKNZDPANLFQ-NSHDSACASA-N 299.355 3.364 0 50 CGAA Cc1ccccc1SCCN(C)CCCCCO 96026682 ONIPTYPVFMWWBH-UHFFFAOYSA-N 267.438 3.182 0 50 CGAA CCCCNC[C@H]1COc2c(Cl)ccc(C)c2C1=O 96026869 FRVZGBFVDGWNRB-NSHDSACASA-N 281.783 3.229 0 50 CGAA COc1ccc2c(c1)/C(=C\c1ccccc1)C(=O)N2 253449173 VIBBOQWLDXZJBF-NTEUORMPSA-N 251.285 3.188 0 50 CGAA CC(C)Oc1cccc(CNC(=O)N2C[C@H]3CC[C@H]2C3)c1 534593325 OMVOQBQYMNCQFB-GJZGRUSLSA-N 288.391 3.168 0 50 CGAA Cc1cc(-c2cc(C(=O)O)cnc2O)ccc1Cl 65348095 BRSMQFRXIYQEJK-UHFFFAOYSA-N 263.680 3.114 0 50 CGAA in-vitro O=C(c1ccc(Cl)s1)N1CC(c2ccccn2)C1 1454439682 JWPIDKOIPGJULQ-UHFFFAOYSA-N 278.764 3.036 0 50 CGAA O=C(OC[C@@H]1CC=CCC1)c1c[nH]c2ccccc2c1=O 1875253823 XXMKWTFCOQRTFV-GFCCVEGCSA-N 283.327 3.041 0 50 CGAA O=c1c2cccc3c2c(nn1CCCc1ccccc1)CC3 1875308003 PFUGCKUXHITRCM-UHFFFAOYSA-N 290.366 3.128 0 50 CGAA C=CC(=O)Nc1ccccc1-n1ccc(C(F)(F)F)n1 1775998095 ZNSKHLSNRFLHJA-UHFFFAOYSA-N 281.237 3.016 0 50 CGAA CC(C)(C)OC(=O)N1C[C@H]2CNc3ccccc3[C@@H]2C1 91303503 UKODSGDGRCDPPY-DGCLKSJQSA-N 274.364 3.063 0 50 CGAA in-vitro Cc1cc(NC(=O)c2ccc(C)n2C)nn1[C@H](C)C1CC1 680227326 HCDMOMMPCIXJMK-GFCCVEGCSA-N 286.379 3.062 0 50 CGAA CN(Cc1noc(C2CC2)n1)c1ccnc2ccccc12 1506399691 CHBDIQJTPNIQNC-UHFFFAOYSA-N 280.331 3.132 0 50 CGAA CC[C@@H]1CN2CC[C@]34c5ccccc5N[C@H]3[C@H](C)[C@@H]1C[C@@H]24 1772492055 KNZUAMRYQXIWSR-DUZNEKQCSA-N 282.431 3.489 0 50 CGAA CCCCc1nnc2sc(-c3ccc(OC)cc3)nn12 11277982 RUGZUHPNVBJZCX-UHFFFAOYSA-N 288.376 3.204 0 50 CGAA CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCC2)=N1 203399771 VZFCYSTXXNIPPR-ZIAGYGMSSA-N 292.423 3.453 0 50 CGAA Cc1nc(N[C@@H]2[C@H](C)O[C@@H](C)[C@@H]2C)cc(-c2ccccn2)n1 1875268471 HYULXQFYTCYFKP-UWCDFFNFSA-N 298.390 3.071 0 50 CGAA OCCCOCCN(Cc1ccccc1)Cc1ccccc1 584621140 BZIBNIYPIAGOJV-UHFFFAOYSA-N 299.414 3.088 0 50 CGAA Cc1csc(C2(N[C@H](C)c3snnc3C)CCC2)n1 1119732009 ITQWQYTZCQDYMZ-SECBINFHSA-N 294.449 3.341 0 50 CGAA O=C(Nc1ccc(CCO)cc1)Nc1ccccc1F 398276 YEHNNURNZGRIRA-UHFFFAOYSA-N 274.295 3.005 0 50 CGAA COc1cc(CNCc2cccc(C)c2)cc(OC)c1 4891783 GGCZQAOJJRFSQT-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA c1sc([C@H]2CN3CCC[C@H]3CO2)nc1C1CCCC1 336031204 ARNALCCVUTYDHN-GXTWGEPZSA-N 278.421 3.336 0 50 CGAA CCC(=O)N1N=C2CC(C)(C)OC[C@H]2[C@@H]1c1ccccc1 52850 JSTVGBAGAHDYRP-CJNGLKHVSA-N 286.375 3.151 0 50 CGAA O=C(NCCc1ccncc1)c1ccc(Cl)cc1Cl 528244 JZRTVMBINOQHRT-UHFFFAOYSA-N 295.169 3.361 0 50 CGAA COc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1 18119243 KVIYGPDOJYMQLE-UHFFFAOYSA-N 298.298 3.289 0 50 CGAA C[C@H]1CCCN(C[C@@H](O)COc2cccc3ccccc23)C1 17245392 GVEMSOPLYLTIQY-DOTOQJQBSA-N 299.414 3.311 0 50 CGAA CC[C@H](C(=O)O)N(C)Cc1cc2cc(Cl)ccc2[nH]1 2325798279 DVJNUWCTHPOAQO-CYBMUJFWSA-N 280.755 3.116 0 50 CGAA CC(=O)Nc1ccc(Nc2nccc(C(C)(F)F)n2)cc1 2325854177 RBKLLVDGXSVKCU-UHFFFAOYSA-N 292.289 3.290 0 50 CGAA CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O 98538 GLKFWQZABTXWEA-UHFFFAOYSA-N 286.356 3.154 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(C)cc2)cc1 119558 ODVDTQFQJKFSLU-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA COc1ccc(C(=O)CCNc2ccccc2)cc1 243995 FMIAUGBICOAAQJ-UHFFFAOYSA-N 255.317 3.380 0 50 CGAA CCOC(=O)N1CCC(NC[C@H](C)c2ccccc2)CC1 757872 XBGKIULXRSXZJJ-AWEZNQCLSA-N 290.407 3.001 0 50 CGAA O=C(Cc1ccc(F)cc1)NCc1ccc(Cl)cc1 860242 FEZHQQRYFOFMHG-UHFFFAOYSA-N 277.726 3.338 0 50 CGAA Cc1ccccc1NC(=O)[C@@]1(C)CON=C1c1ccccc1 2172361 JUWIHWHMSIPHPA-SFHVURJKSA-N 294.354 3.374 0 50 CGAA CC[C@H](C)C(=O)NCCc1c[nH]c2ccc(C)cc12 2357252 XSOWTFPHUMTKNZ-LBPRGKRZSA-N 258.365 3.181 0 50 CGAA C[C@@H](NC(=O)c1nc(-c2cccs2)no1)c1ccccc1 2731449 VHPTVDKMWPFPEJ-SNVBAGLBSA-N 299.355 3.289 0 50 CGAA CC(C)(C)c1ccccc1OCCOCCN1CCCC1 2896820 PBQXZGGQXMJJJY-UHFFFAOYSA-N 291.435 3.475 0 50 CGAA CCC(C)(C)c1nnc(NC(=O)c2ccco2)s1 6703983 MPXQMRITJDSJFY-UHFFFAOYSA-N 265.338 3.071 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)CCn1ccnc1C 55099030 MSUSITDZXVRXGR-JXMROGBWSA-N 297.402 3.144 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)Cc2cccc(C)n2)c1 55074320 XJXGDCUEMJGGAE-OAHLLOKOSA-N 269.392 3.156 0 50 CGAA Cc1cc(C)n(C(=O)[C@H](C)Oc2ccc(C)c(C)c2)n1 10154870 VCITVDUKCWGISB-AWEZNQCLSA-N 272.348 3.224 0 50 CGAA CCc1cccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c1 20167490 LPMRCWNLWCJZSN-GJZGRUSLSA-N 277.408 3.127 0 50 CGAA Oc1c(Br)ccc(OC(F)(F)F)c1F 307045032 YSYNWSMUZYYJRT-UHFFFAOYSA-N 274.995 3.192 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1Cc1cc(F)ccc1F 71762515 KOMFXDGNDXJQIW-INIZCTEOSA-N 295.329 3.027 0 50 CGAA COc1cccc(-c2nc(C)nn2-c2ccc(F)cc2)c1O 65492028 RTHFCNNACJWVKA-UHFFFAOYSA-N 299.305 3.096 0 50 CGAA COC(C)(C)C[C@H](C)NCc1nnc(-c2ccccc2)o1 65454847 MLSVASDFWBFBKQ-LBPRGKRZSA-N 289.379 3.030 0 50 CGAA CO[C@@H]1CCCN(c2ncc(C(F)(F)F)s2)CC1 365089742 RXGPZZQXDVOSNN-MRVPVSSYSA-N 280.315 3.167 0 50 CGAA COc1ccccc1/C=C/CN1CCN(C(C)C)[C@H](C)C1 65506331 XFIBKKIWHFZMPS-MNDMWVCDSA-N 288.435 3.123 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)c1ccnn1C(F)F 2793716 DIOZEKWUSOHQFM-UHFFFAOYSA-N 291.301 3.180 0 50 CGAA C[C@@H]1C[C@H](NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC(C)(C)C1 6523715 LCADKEWTKZOPFD-RQJABVFESA-N 295.423 3.208 0 50 CGAA CN(Cc1cnn(C)c1)Cc1cnc(-c2ccccc2)s1 72803340 KJVUPDWQUXAXOC-UHFFFAOYSA-N 298.415 3.176 0 50 CGAA COc1cccc2c1OCC[C@H]2Nc1ncc(C)c(C)n1 362402380 PCFYLLAVGBGROP-CYBMUJFWSA-N 285.347 3.038 0 50 CGAA Cn1c2c(c3cc(-c4cc[nH]n4)ccc31)CCCC2=O 32534853 FUWHAAXABUXZFR-UHFFFAOYSA-N 265.316 3.087 0 50 CGAA CC[C@@H](C)n1ncc(NC(=O)N[C@@H]2CC=CCC2)c1C 334076961 TXMFXRTVZFQSKB-DGCLKSJQSA-N 276.384 3.393 0 50 CGAA CC(C)c1ccoc1C(=O)NC[C@@]1(O)CCCC1(C)C 294140277 LFDGRNKLQNEFSM-INIZCTEOSA-N 279.380 3.074 0 50 CGAA Cc1sccc1C(=O)N[C@@H]1CCOc2ccc(F)cc21 294595407 LRMAOBSSBQBOCU-CYBMUJFWSA-N 291.347 3.449 0 50 CGAA O=S(=O)(CCC(F)(F)F)c1cccc(Cl)c1 96024759 OZWTVHAYDHYVDP-UHFFFAOYSA-N 272.675 3.066 0 50 CGAA C[C@H](NC1Cc2ccccc2C1)c1cncc(F)c1 182274700 RVTFCMLUKLAGJP-NSHDSACASA-N 256.324 3.039 0 50 CGAA C[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]3[C@H]3[C@H]7[C@@H]6[C@@H]6[C@H]5[C@@H]5[C@@H]4[C@@H]1[C@@H]1[C@H]([C@@H]32)[C@@H]7[C@@]6(C)[C@@H]15 257359015 XYHGKWSRAPAZMV-JTHHXPIISA-N 288.434 3.240 0 50 CGAA Cc1ccc(OC2CCN(Cc3cnc(C)cn3)CC2)cc1 351026124 BCRNVXTWKWDZDO-UHFFFAOYSA-N 297.402 3.137 0 50 CGAA Cc1noc(C)c1CCN[C@@H](C)c1ccc(F)c(O)c1 1875285679 WAFNHOSXXJEOLE-VIFPVBQESA-N 278.327 3.029 0 50 CGAA Cc1cc(CS[C@@H]2CCOC2=O)c2ccccc2n1 1875266001 RKJVNNWIRKHDLA-CQSZACIVSA-N 273.357 3.092 0 50 CGAA c1ccc2c(OC[C@H]3C[N@@]3CC3CC3)cccc2c1 1875379908 ZKGGTURFKXSGAT-CRAIPNDOSA-N 253.345 3.313 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)[C@H]1CCCO1 952868731 DOBPOMUPYVFQHV-GFCCVEGCSA-N 283.755 3.246 0 50 CGAA O=C(Nc1cc(-c2cccs2)on1)NC1CCC1 1775993394 QCKSUVUNRICDPP-UHFFFAOYSA-N 263.322 3.077 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1c1ncc(-c2ccccc2)[nH]1 1775986286 OOOLRJXWNJGCQX-XNRPHZJLSA-N 295.386 3.396 0 50 CGAA Cc1cnccc1CCN[C@@H]1CS[C@@H](C(C)C)C1 277060903 DHLAFZIBDADHFN-LSDHHAIUSA-N 264.438 3.052 0 50 CGAA Cc1ccc2cc(CNC[C@H]3CCN(C4CC4)C3)ccc2n1 187640514 GPOZZHBTIXEKMW-MRXNPFEDSA-N 295.430 3.117 0 50 CGAA C[C@@H](Nc1cc(O)nc2cccnc12)c1cccc(O)c1 647864805 KIMKZWRYERDSSU-SNVBAGLBSA-N 281.315 3.214 0 50 CGAA Cc1cc2ncn(CC(=O)c3c(C)noc3C)c2cc1C 194643873 ITWFKNNJYDGQFB-UHFFFAOYSA-N 283.331 3.141 0 50 CGAA CCCN1CCC(CN[C@@H](C)c2cccc(O)c2)CC1 194883489 ATRGHZLYHPNBGO-AWEZNQCLSA-N 276.424 3.165 0 50 CGAA CC1(C)CN(CCOC2CCC2)[C@H]1c1ccncc1 664829627 ONJCKEACAMRKEK-HNNXBMFYSA-N 260.381 3.034 0 50 CGAA OCc1ccncc1NCc1csc(C(F)(F)F)c1 623469013 MZIDZIJNPPTMJP-UHFFFAOYSA-N 288.294 3.266 0 50 CGAA CCc1occc1C(=O)NCc1ccc(Cl)cc1 362330896 WEMREPOHKYGBPX-UHFFFAOYSA-N 263.724 3.425 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN2C[C@@H](C)C[C@@H](C)C2)c1 5051595 HVITVSLACDLDPT-HLLBOEOZSA-N 291.435 3.021 0 50 CGAA Cc1cncc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)c1 618048064 CZRBJKSWVPXBLI-OAHLLOKOSA-N 270.307 3.116 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(=N)[nH]c1C 1875249821 CYBYXSLFOQNBTP-UHFFFAOYSA-N 265.316 3.026 0 50 CGAA CC(C)(C)CC[C@H](CO)NC(=O)c1ccoc1C1CC1 252496541 PKVSENRPEUNNTG-GFCCVEGCSA-N 279.380 3.074 0 50 CGAA O=C(Nc1ccc2c(c1)CNC2)[C@@H]1CCc2ccccc2C1 386752460 GOYFNPYRYRHXHO-OAHLLOKOSA-N 292.382 3.033 0 50 CGAA O=C1CCN(CC=C(Cl)Cl)c2ccccc2N1 851843521 JIGXZXBUCBJODJ-UHFFFAOYSA-N 271.147 3.154 0 50 CGAA CCOc1ccc2nc(NC(=O)C3CCC3)sc2c1 371619 JADDFIMTUUYBLF-UHFFFAOYSA-N 276.361 3.434 0 50 CGAA COC(=O)c1sccc1NC(=O)Cc1ccccc1C 6698473 PCHSRXMMTMMPKZ-UHFFFAOYSA-N 289.356 3.024 0 50 CGAA C[C@@H](c1cccnc1)N(C)Cc1ccncc1Cl 180808561 ZAKSZUQRJHHKCY-NSHDSACASA-N 261.756 3.323 0 50 CGAA CC(C)c1nccnc1NC(=O)c1cccnc1C(F)F 906426428 NLPTUWXAVDAFOI-UHFFFAOYSA-N 292.289 3.185 0 50 CGAA C[C@@H]1[C@@H](C(=O)N2CCC=C(c3ccccc3O)C2)[C@@H]1C1CC1 2325791371 SRDQMWOAZZQYKY-UYHISHBKSA-N 297.398 3.300 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(OC)cc1 35664 OQWVYLWBDZCUNV-INIZCTEOSA-N 285.343 3.491 0 50 CGAA COc1ccc(C(=O)c2oc3ccccc3c2N)cc1 65082 BLZJBFVSORKWST-UHFFFAOYSA-N 267.284 3.255 0 50 CGAA biogenic COc1ccc2oc(=O)c(-c3nc4ccccc4[nH]3)cc2c1 187622 VCZIPNACAAPIDH-UHFFFAOYSA-N 292.294 3.345 0 50 CGAA COc1ccc(C(=O)Nc2cccc(F)c2)cc1OC 241273 JPCHKQCETGLRMY-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CC1(C)C[C@](CC(=O)O)(Cc2ccccc2)CCO1 244200 ZBRNTPQVFDZHCI-INIZCTEOSA-N 262.349 3.279 0 50 CGAA biogenic CN(Cc1nc2ccccc2n1C)C1CCCCC1 13943962 QFKUFKQTXUBEAF-UHFFFAOYSA-N 257.381 3.338 0 50 CGAA CCOC(=O)c1cc2ccccc2cc1C(=O)OCC 393489 YEHPWDJFRGQQIM-UHFFFAOYSA-N 272.300 3.193 0 50 CGAA CCCn1c(S)nnc1-c1ccccc1Cl 621555 VCWHGOYUCDQQET-UHFFFAOYSA-N 253.758 3.297 0 50 CGAA CC[C@]1(O)CCC[C@H]2CN(C3Cc4ccccc4C3)C[C@H]21 2356159153 OGHIWKBAMBRHKR-UHOSZYNNSA-N 285.431 3.027 0 50 CGAA CC[C@H](C)c1ccccc1OCCOCCn1ccnc1 6396782 NAACTRCQKUXMRG-HNNXBMFYSA-N 288.391 3.492 0 50 CGAA Cc1ccccc1N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 100590772 LXRKHSCGMSSWTL-VXGBXAGGSA-N 275.735 3.017 0 50 CGAA COCc1nc2nccc(-c3cccc4ccccc34)n2n1 57531077 JLYJZOPWBDWSSS-UHFFFAOYSA-N 290.326 3.091 0 50 CGAA O=C(C[C@H]1OCCc2ccccc21)Nc1ccc(F)cc1 114995643 KJQVCIDTJFJCSI-MRXNPFEDSA-N 285.318 3.468 0 50 CGAA C[C@H](Cn1c(=O)oc2cccnc21)C1CCCCC1 418905374 PIVRELNGRSXUIU-LLVKDONJSA-N 260.337 3.206 0 50 CGAA Cc1nc2ccccc2nc1CN(C)Cc1nccs1 175104831 CGLHEYROFCZXIQ-UHFFFAOYSA-N 284.388 3.027 0 50 CGAA Cc1cc(C)c(C(=O)O)cc1NC(=O)Cc1ccsc1 349495967 VWHMTIAIWJOYIB-UHFFFAOYSA-N 289.356 3.244 0 50 CGAA O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCC[C@@H](c2nccs2)C1 242302290 YRDSBYQUJMEBGJ-IGQOVBAYSA-N 288.416 3.061 0 50 CGAA COc1cccc(C(=O)NC(C)(C)Cc2ccccc2)c1 40621001 XCRFCFSEQHBUFD-UHFFFAOYSA-N 283.371 3.446 0 50 CGAA CN(C)c1nc(Nc2ccccc2O)nc2ccccc12 41146929 HUPJEPRTGDQELB-UHFFFAOYSA-N 280.331 3.145 0 50 CGAA CC(C)c1cc(CN2C[C@@H](Cc3ccccc3)CC2=O)on1 95501163 AAHNPHXICYLQHX-HNNXBMFYSA-N 298.386 3.389 0 50 CGAA Cc1cc(F)cc(NC(=O)N(C)CCC2(O)CCCC2)c1 97294853 WIKKYUJBFFSTKD-UHFFFAOYSA-N 294.370 3.293 0 50 CGAA CCOc1ccc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1 245499492 YFJDEGYFEBEHNC-FICVDOATSA-N 259.349 3.460 0 50 CGAA CCn1ccc(CN(C)[C@@H](C)c2ccc(F)cc2)n1 240203792 JTKLXQCMETWSLV-LBPRGKRZSA-N 261.344 3.235 0 50 CGAA C[C@]1(C(=O)O)[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@H]1C(=O)O 253387602 YISLHNAYTJSGRG-LOUJCGABSA-N 292.375 3.469 0 50 CGAA Cc1cnc(CN(C)C2Cc3ccccc3C2)c(C)c1O 253536283 CPLSACIEVNZSNX-UHFFFAOYSA-N 282.387 3.003 0 50 CGAA C1=C2[C@@H]3[C@H]4[C@H](CC[C@H]4[C@H]4C5=CO[C@H]6CC[C@@H]7[C@H]6[C@@H]5[C@H]([C@H]27)[C@@H]34)O1 253588612 KFTCRDYZESCENC-UEFFGYQASA-N 294.394 3.356 0 50 CGAA C[C@H](NC(=O)N(C)Cc1ccco1)C1=CCCCC1 534641442 ZJAWFZPLWKFYRI-LBPRGKRZSA-N 262.353 3.310 0 50 CGAA CNCC1(c2ccc(-c3cccc(N)c3)cc2)CC1 629730423 XQQKTRVPFUTNRV-UHFFFAOYSA-N 252.361 3.187 0 50 CGAA CC(C)C[C@H]1CCN(C(=O)c2cccc3c2CCC3=O)C1 584887468 QZVQVZQJGUVBHI-CYBMUJFWSA-N 285.387 3.324 0 50 CGAA CN1CCCCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 670437725 RHHXSNSYEBFKJC-CYBMUJFWSA-N 256.353 3.019 0 50 CGAA CC[C@@H](C)[C@](C)(CC(=O)O)NC(=O)OCc1ccccc1 686787207 GGBVTPYQMYRCHL-WBMJQRKESA-N 293.363 3.192 0 50 CGAA CN(C(=O)c1csc2c1CCCC2)C1[C@@H]2CCC[C@@H]12 1875295327 GOWHICOPTWZHOR-VXGBXAGGSA-N 275.417 3.497 0 50 CGAA F[C@H](c1nnc(-c2cc3ccccc3[nH]2)o1)[C@@H]1CCOC1 1875294456 SIVLYHKNHCVQSS-MFKMUULPSA-N 287.294 3.265 0 50 CGAA Cc1ccc(CN(C)C(=O)CN2CCCCCCC2)cc1 1875253791 RHFURUGOMXQJSK-UHFFFAOYSA-N 288.435 3.220 0 50 CGAA Cc1ccc(-n2c(=O)[nH]c3cc(F)ccc32)cc1C 169837449 JLLMPAFHQDZVFC-UHFFFAOYSA-N 256.280 3.075 0 50 CGAA CC1(C)C[C@@]1(NC(=O)NC[C@H]1CC1(F)F)c1ccccc1 888102008 XJFRKQHHSSGMEC-IUODEOHRSA-N 294.345 3.266 0 50 CGAA C[C@@H]1CN([C@H](C(=O)O)c2ccc(Cl)cc2)[C@H](C)[C@@H]1C 1594503423 YLHKYCFOLSMSNC-BIAAXOCRSA-N 281.783 3.442 0 50 CGAA O=C1[C@H]2CCCC[C@H]2C(=O)N1CCC1=CCCCC1 100643046 JRYJZXTVOVTDHW-OKILXGFUSA-N 261.365 3.052 0 50 CGAA Cc1ccc(F)c(C(=O)N(C)Cc2ccc(O)cc2)c1F 213230847 QKJOKPCHKXRNNC-UHFFFAOYSA-N 291.297 3.251 0 50 CGAA c1ccc2c(CN3CCC[C@H]4CCC[C@H]43)n[nH]c2c1 678213184 OEBFKFNRQUIDJU-MLGOLLRUSA-N 255.365 3.327 0 50 CGAA CO[C@@H]1CCCC[C@H]1OC(=O)Cc1cnc2ccccc2c1 170608810 OBNSANNEGISEQV-IAGOWNOFSA-N 299.370 3.278 0 50 CGAA COC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1 146150 HBHIAXLWYNSFND-ZHACJKMWSA-N 281.311 3.125 0 50 CGAA Cc1cc(N2C[C@H]3CCC[C@@H](C2)N(C)C3)nc2ccccc12 1506403971 QEWXHOLPNYMNOH-HOTGVXAUSA-N 295.430 3.464 0 50 CGAA CC(=O)c1cnc(N[C@@H](c2ncccc2C)C2CC2)nc1C 1772702495 KIROQAWILQBSFI-MRXNPFEDSA-N 296.374 3.254 0 50 CGAA c1csc(-c2nccn2-c2ccc3c(c2)COC3)n1 1772804733 SBADNAWXBAVWLJ-UHFFFAOYSA-N 269.329 3.026 0 50 CGAA COC(=O)c1ccc(OC(=O)CCc2ccc(C)cc2)cc1 11990524 DUGMAXCYMORVBX-UHFFFAOYSA-N 298.338 3.320 0 50 CGAA COc1ccc([C@@H]2C[C@H](c3ccco3)n3ncnc3N2)cc1 13131727 DXZRTRXSCVWZSL-UONOGXRCSA-N 296.330 3.026 0 50 CGAA aggregator O=C(O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F 2584341 BCHGLBXVODTIEE-UHFFFAOYSA-N 272.144 3.351 0 50 CGAA in-vitro CCOC(=O)[C@@H]1CCCN(Cc2ccc(CC)cc2)C1 291985 KQZWBIAMOJVZGT-MRXNPFEDSA-N 275.392 3.024 0 50 CGAA COCC[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 97529024 ABWBFHNVLWKMIS-LBPRGKRZSA-N 269.335 3.213 0 50 CGAA NCCc1ccccc1-c1ccc(-n2cccn2)cc1 67894494 BOCQCTOHBAVFMA-UHFFFAOYSA-N 263.344 3.041 0 50 CGAA Clc1cnn(CCN2CCCC[C@H]2c2nccs2)c1 459322132 HHCMDNXNVWHVPZ-LBPRGKRZSA-N 296.827 3.220 0 50 CGAA c1cnnc(Oc2ccc(NC[C@H]3C[C@H]4CC[C@H]3O4)cc2)c1 857208223 RGYMYARSSAZKSW-DAXOMENPSA-N 297.358 3.248 0 50 CGAA Cc1c(NC(=O)c2cccs2)cccc1C(=O)O 138851 FWTAWISRDLCVFY-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA O=C(Nc1nncs1)c1ccc(-c2ccccc2)cc1 280988 QPTFUPZPUPGWAH-UHFFFAOYSA-N 281.340 3.457 0 50 CGAA CC(C)C(=O)Nc1cccc(C(=O)Nc2cccc(O)c2)c1 313101 BLMBYZXUJWIKBQ-UHFFFAOYSA-N 298.342 3.239 0 50 CGAA CCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21 320137 CDUFRWNNFSDKQS-UHFFFAOYSA-N 261.321 3.242 0 50 CGAA Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C 556116 MQSVIDDELUAILF-UHFFFAOYSA-N 298.411 3.359 0 50 CGAA O=C(Nc1ccc2c(c1)nc1n2CCOC1)C1CCCCC1 2438026 VJWRAWAQAKECPJ-UHFFFAOYSA-N 299.374 3.085 0 50 CGAA COc1ccc(-c2nncc(C)c2C)c2cccnc12 2356146231 XNHJZVHSRRIENQ-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA COC(=O)CCCCCc1ccc(C(C)=O)s1 2810845 BOLWUUQIBROZDD-UHFFFAOYSA-N 254.351 3.227 0 50 CGAA O=C(CSCCO)Nc1ccc(C2CCCCC2)cc1 2829080 MLMYFSLCGJWPBN-UHFFFAOYSA-N 293.432 3.398 0 50 CGAA CCCCOC(=O)N1c2ccccc2C=C[C@H]1OC 3626012 RXUYADHAQWHONV-CQSZACIVSA-N 261.321 3.429 0 50 CGAA c1ccc(CNc2ccc(N3CCCCC3)nn2)cc1 4941047 ZHMLNEZVJFGUMI-UHFFFAOYSA-N 268.364 3.079 0 50 CGAA O=C(O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1 6741095 GTXRJRZOFUKPEM-UHFFFAOYSA-N 288.278 3.097 0 50 CGAA Cc1nnc(N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)o1 225429335 IIFHTEOYUIMIKY-RNCFNFMXSA-N 273.336 3.263 0 50 CGAA COC(=O)CCCCN1CC[C@@H](c2ccccc2)[C@H](C)C1 225514232 IQSOHEAANWUYKH-NVXWUHKLSA-N 289.419 3.455 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)N(C)C/C=C/c1ccco1 67934412 JJFHLKKLJLXXNA-IYNGYCSASA-N 259.353 3.326 0 50 CGAA O=C1CCN(C(=O)OCc2ccccc2)c2ccccc21 62190774 ARPDGNMOSXCMJJ-UHFFFAOYSA-N 281.311 3.416 0 50 CGAA Cc1nn(C)c(C)c1[C@H](C)C(=O)NC[C@H]1CCC[C@@H](C)C1 229205214 AJRCADFFDLKBKU-XUJVJEKNSA-N 291.439 3.083 0 50 CGAA CNC(=O)C(C)(C)N(C)Cc1ccccc1-c1ccccc1 65451827 YCXSKOANVQKUCX-UHFFFAOYSA-N 296.414 3.310 0 50 CGAA CC(C)(Cl)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 210667 JJWGGVNWXYAHRI-LBPRGKRZSA-N 264.708 3.114 0 50 CGAA biogenic Cc1cccc(CNC(=O)[C@H](C)Oc2ccccc2)c1 31108518 WOODQGJGSQKXOR-AWEZNQCLSA-N 269.344 3.079 0 50 CGAA CC1(C)C[C@H](CN2CC(Oc3ccccc3F)C2)CCO1 215859138 GBTZCIFOSFRXCM-CYBMUJFWSA-N 293.382 3.094 0 50 CGAA Cc1ccc(C)c(N[C@@H]2Nc3cc(C)nn3S2)c1 6965554 MHQIFDPEXLOWNI-CYBMUJFWSA-N 260.366 3.126 0 50 CGAA Cc1cccc2[nH]c(C3CCN(c4cnccn4)CC3)nc12 77380493 OXXDDPNGHMNALZ-UHFFFAOYSA-N 293.374 3.045 0 50 CGAA CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72117670 KYHQZIPZIWQDQC-CQSZACIVSA-N 299.374 3.337 0 50 CGAA NCCc1ccc(CN2CC[C@H](c3ccccc3F)C2)cc1 72429376 WKHJUFWJOKHHFX-KRWDZBQOSA-N 298.405 3.316 0 50 CGAA CS[C@@H](C)CCN1CCN(Cc2cccc(F)c2)CC1 72133847 GKXUXOVOQLYNSB-AWEZNQCLSA-N 296.455 3.085 0 50 CGAA CC(C)Oc1cc(Br)ccc1[C@H](C)N 132046378 DSXPLGRXWGQXCN-QMMMGPOBSA-N 258.159 3.256 0 50 CGAA C[C@@H]1CCN(CCCC(=O)O)[C@H]1c1cccc(F)c1 240871452 IKPZDDYDUNXVBD-IAQYHMDHSA-N 265.328 3.073 0 50 CGAA Cc1ncsc1CCN(C)Cc1ccc(O)cc1Cl 72447406 PAIHKHLWYMMBIB-UHFFFAOYSA-N 296.823 3.485 0 50 CGAA CC(C)OP(=O)(CC(=O)OC(C)(C)C)OC(C)C 43199367 BYEQHVWXDGNFIH-UHFFFAOYSA-N 280.301 3.371 0 50 CGAA Cc1c(C(=O)N2CCCC[C@H]2c2nccs2)ccn1C 195224906 NWQOYZYDFWJELC-ZDUSSCGKSA-N 289.404 3.157 0 50 CGAA Cc1cc(C)c(-c2nc([C@H]3CCOC3)no2)c(C)c1 96138636 SNXOSUNXHUYKHK-LBPRGKRZSA-N 258.321 3.166 0 50 CGAA C[C@@H]1[C@H](O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 239203147 RUYRAUWKVSWJFK-BVPBIZIASA-N 267.372 3.459 0 50 CGAA COc1cc2nc(Cl)ncc2cc1Br 95708218 DQXKBPJZXVQDEU-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA CC(C)c1noc(CCN[C@@H](C)c2cccc(F)c2F)n1 183294840 KQHLJTHAPWAVIX-JTQLQIEISA-N 295.333 3.365 0 50 CGAA CC[C@H](NC1CCN(Cc2ccco2)CC1)c1ccccn1 534589093 IMXALGAWDATVSU-KRWDZBQOSA-N 299.418 3.380 0 50 CGAA C[C@@H]1CCC(=O)N1c1ccc(NC(=O)C2CCCC2)cc1 827720942 WYZMKNYIXZFGMQ-GFCCVEGCSA-N 286.375 3.331 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N(C)C[C@@H]3CCOC3)cc2)o1 584902615 VZAFORUFCKJXCJ-AWEZNQCLSA-N 299.370 3.364 0 50 CGAA CC[C@@H](c1ccc(C)cn1)n1cnc2c(F)cccc2c1=O 584891222 CIJGLAWMZXFKDF-HNNXBMFYSA-N 297.333 3.238 0 50 CGAA N[C@H](CNCc1cc(F)c(F)c(F)c1)c1ccc(F)cc1 1875345391 YZUDZNMKBKYLRG-CQSZACIVSA-N 298.283 3.033 0 50 CGAA C=CC(=O)NC[C@@H](CCCOC)c1ccc(Cl)cc1 1346090290 DEHNFQKBTCYFSO-CYBMUJFWSA-N 281.783 3.152 0 50 CGAA CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1 55388230 SHJFQCHBHKANBY-AWEZNQCLSA-N 293.407 3.075 0 50 CGAA in-vitro COc1cccc(CCNCc2ccc(F)c(F)c2)c1 19564606 OEFOVTSHDFSPEF-UHFFFAOYSA-N 277.314 3.306 0 50 CGAA CCc1ccnc(C(=O)N2CCc3cc(C)ccc32)c1 271696855 RWLNQPQUIOHNRJ-UHFFFAOYSA-N 266.344 3.155 0 50 CGAA O=C(c1ccccc1)c1nccn1Cc1ccc(Cl)cn1 170619684 BFOTZNKKKAZVSE-UHFFFAOYSA-N 297.745 3.211 0 50 CGAA CC(=O)c1cc(-c2nccn2[C@@H]2CCSC2)cs1 1875246247 CIARUHKRFALBLL-LLVKDONJSA-N 278.402 3.492 0 50 CGAA COC1(CC(=O)Nc2cc3ccccc3cn2)CCC1 1615587770 KOTUGZWSAOMTGS-UHFFFAOYSA-N 270.332 3.133 0 50 CGAA Cc1ccc(C)c(C(=O)N2CCC[C@H]2c2ccon2)c1 1615614282 FZANLCNXTDWGQT-HNNXBMFYSA-N 270.332 3.269 0 50 CGAA CC[C@@H](OC(C)C)c1nnc2n1-c1ccc(F)cc1CC2 1772815393 KLRKNKPLJKHTMA-CQSZACIVSA-N 289.354 3.381 0 50 CGAA Cc1ccc2nc(SCC(=O)NC3CCCC3)[nH]c2c1 12655450 MHGYFLBSCFVUPL-UHFFFAOYSA-N 289.404 3.022 0 50 CGAA CC[C@@H](C(=O)NC1CCN(C(C)C)CC1)c1ccccc1 16605624 FJMLCIWMZYQIQK-QGZVFWFLSA-N 288.435 3.169 0 50 CGAA CC(C)(C)c1ccccc1OCCCCN1CCOCC1 19607415 HLHHJPJLRUEDOA-UHFFFAOYSA-N 291.435 3.475 0 50 CGAA CCC1(NC(=O)c2cc(C)c3ccccc3n2)CCOCC1 1253782217 GETQMFYPMYXAMB-UHFFFAOYSA-N 298.386 3.232 0 50 CGAA Nc1nnc(SCc2ccccc2Cl)s1 36137 YUZFGWJPVMGTOQ-UHFFFAOYSA-N 257.771 3.066 0 50 CGAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cccnc1 476072 OGQMMBSWMOOPDX-NSHDSACASA-N 290.750 3.449 0 50 CGAA CC(=O)[C@H](C)Oc1cc2oc(=O)cc(C)c2cc1Cl 1165257 NCKQJKRYSFCESJ-VIFPVBQESA-N 280.707 3.111 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1cccc(C(=O)O)c1 2509819 DZIBTUILRRHUTI-CYBMUJFWSA-N 291.347 3.457 0 50 CGAA CO[C@H](C)c1n[nH]c(=Nc2ccccc2Cl)s1 2356155399 FQFSJIQLSRCUMF-SSDOTTSWSA-N 269.757 3.064 0 50 CGAA CC(C)COc1ccc(C(=O)NCc2ccccn2)cc1 4842077 XRWJTESLYLUYGG-UHFFFAOYSA-N 284.359 3.046 0 50 CGAA Cc1nccc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1 345094721 BKABZMQDADFQPO-CYBMUJFWSA-N 288.782 3.129 0 50 CGAA c1cnc(Sc2ccc(CN3C[C@H]4CC[C@H]3C4)o2)nc1 102825345 XFCKFCGPTANNLC-RYUDHWBXSA-N 287.388 3.205 0 50 CGAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@H]1C=C[C@H]2C12CC2 101114539 CGVDYBBWNDAQHY-MHWZDGSBSA-N 299.757 3.042 0 50 CGAA COc1ccc(O[C@H](C)C(=O)NCc2cccc(C)c2)cc1 10448378 INFCCIYAXTVCQI-CQSZACIVSA-N 299.370 3.087 0 50 CGAA O=C(c1cnoc1-c1ccccc1)N1CCCCCC1 62634766 ROHDYLANRZVVJS-UHFFFAOYSA-N 270.332 3.358 0 50 CGAA OCCn1ccnc1-c1ccc2c(c1)Cc1ccccc1-2 67756565 YECVHEGZDCSWOX-UHFFFAOYSA-N 276.339 3.114 0 50 CGAA O=C(c1ccccc1)c1nnc(-c2ccccc2F)o1 4197594 HOTJKDIJCJUNAA-UHFFFAOYSA-N 268.247 3.107 0 50 CGAA COc1ccc(F)c(F)c1CN1CC=C(C)CC1 215893072 JVYFBWONBCVSQU-UHFFFAOYSA-N 253.292 3.125 0 50 CGAA CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)c1 72117676 JJBXLKOPFLGSHC-AWEZNQCLSA-N 299.374 3.337 0 50 CGAA CCN(C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1)C1CC1 359889869 MLGAWOQXBFOIDY-HZPDHXFCSA-N 288.391 3.101 0 50 CGAA CCCn1cc(CN(C)[C@H](C)c2ccncc2)c(C)n1 216138283 WOKNSWHDTYUYMP-CQSZACIVSA-N 272.396 3.190 0 50 CGAA CCCc1nc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cs1 71738679 JLNFBLPZQZXPSZ-TXEJJXNPSA-N 276.405 3.134 0 50 CGAA CC1(NC(=O)c2cc3cc(Cl)ccc3o2)CCOCC1 129974328 SLMUAKCICVFVEZ-UHFFFAOYSA-N 293.750 3.385 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]2C1 223716516 VMWLXDOVALGQTB-OLZOCXBDSA-N 277.314 3.393 0 50 CGAA COCC1(CSc2nc3nccc(C)c3[nH]2)CCC1 295475810 YKILEPFYZVKUQM-UHFFFAOYSA-N 277.393 3.175 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1N1C(=O)c2ccccc2C1=O 245253908 ROZOTYYWQPFRER-UHIISALHSA-N 257.333 3.107 0 50 CGAA CCCN(Cc1cc(C2CC2)on1)[C@@H]1CCCC[C@H]1O 244646971 GSODLJXLLIJENB-HUUCEWRRSA-N 278.396 3.068 0 50 CGAA CCOc1ncccc1C(=O)Nc1cc2ccccc2cn1 1940193662 ASXPDGPUHAIQMQ-UHFFFAOYSA-N 293.326 3.281 0 50 CGAA Cc1ccccc1OC[C@H]1CCCN(Cc2cc[nH]n2)C1 670461868 IZOCDMOWJKVYLO-HNNXBMFYSA-N 285.391 3.009 0 50 CGAA CC[C@@H](C)[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1 686787206 GGBVTPYQMYRCHL-MLGOLLRUSA-N 293.363 3.192 0 50 CGAA CC(C)c1ccc([C@H](CO)NCc2cc(C3CC3)n[nH]2)cc1 1875283994 IFWPBAOEJDXOSB-SFHVURJKSA-N 299.418 3.234 0 50 CGAA C=CC(=O)N[C@H](c1ccccc1)[C@H]1C[C@H]1c1ccncc1 1875375952 KFSGNDXVFIQJIB-XYJFISCASA-N 278.355 3.229 0 50 CGAA Cc1cnc(CNc2ccn([C@H](C)c3ccccc3)n2)o1 877088817 JGRNHMIEJZOHMC-CYBMUJFWSA-N 282.347 3.401 0 50 CGAA Nc1nc(Cl)cc(N[C@H](c2ccc(F)cc2)C2CC2)n1 301210494 STBNAKSFPAOMLW-ZDUSSCGKSA-N 292.745 3.415 0 50 CGAA COC(=O)/N=c1\[nH]c2ccc(SC3CCCC3)cc2[nH]1 59663938 OMWVEUDQOPUZNX-UHFFFAOYSA-N 291.376 3.198 0 50 CGAA in-vitro COc1ccc(CCc2nnc3n2CCCCCC3)cc1 630950414 BMDDQWJRCBFALW-UHFFFAOYSA-N 285.391 3.188 0 50 CGAA O=C(N[C@H]1COc2ccc(Cl)cc21)[C@H]1CC12CCC2 675564274 IBTPPTNBBBUBSW-NEPJUHHUSA-N 277.751 3.080 0 50 CGAA Cc1ccnc(NC(=O)c2cc3ccccc3s2)n1 194407320 ZPRRLXFPOOQWFE-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA CCc1ccc(CN(C)C(=O)c2cc(C)c(C)nc2O)cc1 1506415220 WTVBAAXCWIUDHY-UHFFFAOYSA-N 298.386 3.239 0 50 CGAA CCC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 147772394 MUEGFUXWKFCXTJ-UHFFFAOYSA-N 285.225 3.104 0 50 CGAA Cc1ccccc1[C@H]1CCN(Cc2cscn2)C1 263779783 YNKUVONQRLJOFN-ZDUSSCGKSA-N 258.390 3.441 0 50 CGAA Cc1nc2ccccc2n1CC(=O)N[C@H]1CCCC[C@H]1C 5627793 ISSLDRBNLUULRT-OCCSQVGLSA-N 285.391 3.040 0 50 CGAA CCOc1ccc(Cl)cc1CSc1nc(C)n[nH]1 5906703 CTOZZHAOXXILRB-UHFFFAOYSA-N 283.784 3.458 0 50 CGAA CCN(CC)c1ccc(Nc2cc(C)ncn2)cc1 11902787 NHWSYFUQCWBZAU-UHFFFAOYSA-N 256.353 3.375 0 50 CGAA Cc1cc(C)cc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)c1 169765206 MICNWYLMINKVJQ-UHFFFAOYSA-N 280.331 3.274 0 50 CGAA C[C@@H]1CN(CC2CCCCC2)CCN1c1ccc(F)cn1 1857679645 ZZIPPOIGYKTSBV-CQSZACIVSA-N 291.414 3.312 0 50 CGAA c1cc(-c2nccn2C[C@@H]2CCCO2)c2ccncc2c1 1857689751 KTKYWQVOPQKZGM-AWEZNQCLSA-N 279.343 3.277 0 50 CGAA c1ccc(N2CCN(CC3CCCCC3)CC2)cc1 183223 PMEZNKKHVUVRIR-UHFFFAOYSA-N 258.409 3.389 0 50 CGAA COc1cccc(C=O)c1OCc1cccc(C)c1 2558288 CCUWTZOKQKVRNV-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro CC(C)c1noc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 12359814 OQXRKRVNELPYRO-LLVKDONJSA-N 295.383 3.308 0 50 CGAA in-vitro FC1(F)CC=C(c2cnc(-c3ncccn3)cn2)CC1 2325802019 BIPBWVLPNCMTRR-UHFFFAOYSA-N 274.274 3.136 0 50 CGAA CC(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1 51006 KKDLMHZUDHECJY-UHFFFAOYSA-N 264.284 3.222 0 50 CGAA CCOc1ccc(NC(=O)CCOc2ccccc2)cc1 133030 FASACSWMKVBQLR-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA c1cc2c(cc1CCNC1C3CC4CC(C3)CC1C4)OCO2 172180 DZTGASJFTSWFHT-UHFFFAOYSA-N 299.414 3.372 0 50 CGAA COc1ccc(CCCC(=O)Nc2nccs2)cc1C 237621 AUAQANVXFVRDSP-UHFFFAOYSA-N 290.388 3.422 0 50 CGAA O=c1oc2ccccc2n1Cc1ccccc1Cl 351970 TXYKXLSNFKAKJF-UHFFFAOYSA-N 259.692 3.296 0 50 CGAA aggregator CCOc1ccccc1NC(=O)COc1ccccc1 383559 SEICWCFFAKBIPA-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA CCOc1cccc(C(=O)Nc2ccc(F)cc2)c1 444518 HVKJKOSVLXEKNF-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C 470137 WGKUNKPKNGMEEF-UHFFFAOYSA-N 295.346 3.229 0 50 CGAA Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1 613040 UHBVWOBZRJFYHZ-UHFFFAOYSA-N 270.317 3.049 0 50 CGAA CC(=O)Nc1scc(-c2ccc(C)c(C)c2)c1C(N)=O 1052190 XNQDTNWSOPKLPV-UHFFFAOYSA-N 288.372 3.089 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc2[nH]cc(C(=O)O)c12 2541447 QBNHICJNKZTOJB-UHFFFAOYSA-N 276.292 3.213 0 50 CGAA CCCNC(=O)c1ccc(COc2ccc(C)cc2)o1 2845824 GCUIUGPYTPKLJE-UHFFFAOYSA-N 273.332 3.307 0 50 CGAA CN1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 6698818 ZOFATDLZHSTSER-UHFFFAOYSA-N 294.398 3.131 0 50 CGAA CCc1noc(C)c1C(=O)NCc1cccc(Cl)c1 8077001 RPPBGHSOMGBZES-UHFFFAOYSA-N 278.739 3.129 0 50 CGAA Cc1cc(Br)c(N)c(Br)c1C 8700945 OQIZUVQSQMHQDY-UHFFFAOYSA-N 278.975 3.411 0 50 CGAA CCN1CCC(N(C)Cc2ccc3nc(C)ccc3c2)CC1 225476375 DMRGMBIVAVAJAX-UHFFFAOYSA-N 297.446 3.459 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccc(C)s2)c1 9503603 JYAVZQRWMUVZDV-UHFFFAOYSA-N 274.345 3.267 0 50 CGAA Oc1c2c(nc3cc(-c4ccccc4Cl)nn13)CCC2 104767513 SGMBQARIEHALOF-UHFFFAOYSA-N 285.734 3.244 0 50 CGAA O=C(Nc1ccncc1)c1cccn1Cc1ccccc1 247516882 VZCIDWCMOBSZET-UHFFFAOYSA-N 277.327 3.184 0 50 CGAA CC(C)(O)[C@H]1CCCN1C(=O)c1cccc(-c2ccoc2)c1 123847553 PGDDUBHTIMYKHD-MRXNPFEDSA-N 299.370 3.322 0 50 CGAA CC(C)(C)OC(=O)NCCCCCCCCCO 309856475 DPOMQRHBUKSSJK-UHFFFAOYSA-N 259.390 3.234 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C/C=C/c1ccccc1 231626983 IWVYMKWZHCOCEU-LDINSXDUSA-N 285.387 3.418 0 50 CGAA O=C(NCC1(C(F)(F)F)CCC1)c1[nH]ccc1C1CC1 457831244 GQRMVJUBTOGDEY-UHFFFAOYSA-N 286.297 3.355 0 50 CGAA CCOCCC(=O)N[C@H]1CCC[C@H]1Cc1ccc(F)cc1 222672347 DKAGGMFDWPNZLW-HOCLYGCPSA-N 293.382 3.080 0 50 CGAA CCc1ccccc1NC(=O)N1CCC2(CCO2)CC1 96149143 RLXLPJSKYAMPMH-UHFFFAOYSA-N 274.364 3.036 0 50 CGAA C[C@H](NCc1nccn1C)c1cccc(C2CC2)c1 293571941 DMUPFBLWWCEQKC-LBPRGKRZSA-N 255.365 3.148 0 50 CGAA O=c1c2ccccc2nc(S)n1-c1ccccc1Cl 96055653 TVOUDGWLCFGVOY-UHFFFAOYSA-N 288.759 3.328 0 50 CGAA Cc1sc2ncnc(CCCn3ccnc3)c2c1C 91586456 PZWAJZNRDHWJNF-UHFFFAOYSA-N 272.377 3.137 0 50 CGAA CC(C)c1nccn1[C@H](C)C(=O)NCCCc1ccccc1 95371324 FGFDJDAIAJWYLG-OAHLLOKOSA-N 299.418 3.317 0 50 CGAA CCCCCn1c[n+](Cc2ccc(Cl)cc2)cn1 252487356 HUZMSEIZUIZCKI-UHFFFAOYSA-N 264.780 3.063 0 50 CGAA Cc1noc(C)c1CN(C)CCc1nc2cccc(C)c2[nH]1 670461650 XYMROULAZXIFGN-UHFFFAOYSA-N 298.390 3.151 0 50 CGAA c1cc(OC[C@H]2C[N@@]2CC2CC2)cc(C2CCOCC2)c1 1875381244 OHZNGKIVSMWNMD-IEBWSBKVSA-N 287.403 3.054 0 50 CGAA CSc1cccc(CN(C)Cc2nc(C)c(C)n2C)c1 952978529 DAQNYCXTLOQYQA-UHFFFAOYSA-N 289.448 3.391 0 50 CGAA CC[C@H]1C=CCN1C1CCN(C(=O)c2cccs2)CC1 952979090 UMQCOQHJKCJLNW-ZDUSSCGKSA-N 290.432 3.003 0 50 CGAA O=C1CCC12CN(C(c1ccccc1)c1ccccc1)C2 72194332 OOOVSAUNKBGABS-UHFFFAOYSA-N 277.367 3.441 0 50 CGAA in-vitro CC1CCN(c2cc(Br)ccn2)CC1 44118466 YTPQSQBCVZZSJP-UHFFFAOYSA-N 255.159 3.080 0 50 CGAA in-vitro C[C@]1(Cc2ccc(C(F)F)cc2)CCCN1CCC(=O)O 1776007380 PCEWZADECYWOSK-MRXNPFEDSA-N 297.345 3.496 0 50 CGAA CCOC(=O)[C@]1(C(C)C)CCCN(C(=O)OC(C)(C)C)C1 90463550 KIZNSLKGLUNCCP-MRXNPFEDSA-N 299.411 3.223 0 50 CGAA in-vitro CC(=O)c1ccc(N2C[C@@H](c3ccccc3)OC[C@@H]2C)nc1 192654455 GDOYBAFTRRBVMR-GUYCJALGSA-N 296.370 3.251 0 50 CGAA Cc1noc2ncnc(N3CC=C(c4cccs4)CC3)c12 193395942 WWOJSRKXBPHQIA-UHFFFAOYSA-N 298.371 3.281 0 50 CGAA O=C(C[C@H]1CCC(F)(F)C1)Nc1ccc2c[nH]nc2c1 797810524 PFLYZRILSXPKPY-SECBINFHSA-N 279.290 3.327 0 50 CGAA Cc1nc[nH]c1CN1C[C@H](C2CC2)O[C@H](c2ccccc2)C1 1529189276 JVMBRJXKGSEVSW-ZWKOTPCHSA-N 297.402 3.070 0 50 CGAA COC(=O)c1cc(Br)c(C(F)F)s1 200735535 SYAUEMYKGPPNQA-UHFFFAOYSA-N 271.082 3.235 0 50 CGAA COC(=O)c1ccc(/C=C/c2ccc(C(=O)OC)cc2)cc1 2149936 JOODVYOWCWQPMV-ONEGZZNKSA-N 296.322 3.430 0 50 CGAA C[C@H](C=C1CCCCC1)NCC1([S@](C)=O)CCC1 1615056389 KIPBWLCXUWZWJI-ACJLOTCBSA-N 269.454 3.156 0 50 CGAA COc1ccc(CN2CCC(c3ccnc(O)c3)CC2)cc1 1772808220 JIBAXKQSTKMSAE-UHFFFAOYSA-N 298.386 3.175 0 50 CGAA O=C([C@@H]1CC12CC2)N1CCCN(C2CCCCCC2)CC1 1775982937 VMRKDNLOULMDQN-INIZCTEOSA-N 290.451 3.044 0 50 CGAA CC(C)Cc1ccc(C(=O)N2C[C@H]3C[C@]3(C)C2)cc1 1775976854 ALZPVTIWOGXVOH-NVXWUHKLSA-N 257.377 3.367 0 50 CGAA COc1ccc(OC)c([C@H](C)NC(=O)CC(C)(C)C)c1 12383664 CJFJOQUUWKIGOP-NSHDSACASA-N 279.380 3.317 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)N[C@H](C)c1ccccc1 12383832 WLHLUYRIMWBMIB-OLZOCXBDSA-N 287.334 3.470 0 50 CGAA CCc1nnc2sc(-c3ccc(C)c(C)c3)nn12 13945095 HLISEPGEDFEKBE-UHFFFAOYSA-N 258.350 3.032 0 50 CGAA Clc1ccc(C2=NNC[C@@H]2c2ccccc2)cc1 16082602 SKLKZKAMWPQZLM-CQSZACIVSA-N 256.736 3.431 0 50 CGAA CCOC(=O)c1cc(Cl)c(Br)cc1F 162708589 UUPTUDXKEGHBEZ-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA Cc1cc(Br)cc(Br)c1O 358475 XMKVPKGYUXVWEB-UHFFFAOYSA-N 265.932 3.226 0 50 CGAA in-vitro Cc1cc(OCn2nnc3ccccc32)cc(C)c1C 5379065 ZQGQTOYJIXOWSF-UHFFFAOYSA-N 267.332 3.393 0 50 CGAA O=C(O)c1cccc(-c2ccccc2C2OCCO2)c1 15416087 POQPRIGYDJGXPC-UHFFFAOYSA-N 270.284 3.097 0 50 CGAA in-vitro COC(=O)c1ccccc1NC(=O)OCc1ccccc1 35151959 VTYUZZJPPBGMSY-UHFFFAOYSA-N 285.299 3.222 0 50 CGAA C[C@H](O)[C@H]1CCCN(Cc2ccc(Cl)cc2F)C1 225451048 JEKRBCKXLBLLRY-QWRGUYRKSA-N 271.763 3.072 0 50 CGAA O=C(CCc1c[nH]c2ccccc12)Nc1nccs1 3538417 ICJMXXCNRGEGNG-UHFFFAOYSA-N 271.345 3.196 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)CN1CCC[C@H](C)C1 3564506 NQNMEGLUBVMVQW-NSHDSACASA-N 280.799 3.319 0 50 CGAA Cc1cc2ccccc2n1CC(=O)NCCC(C)C 6964388 UNVBXPJBZVBNMA-UHFFFAOYSA-N 258.365 3.112 0 50 CGAA c1ccc([C@H]2CCc3nnc(-c4cccnc4)n3CC2)cc1 2100558532 ZGDQEUSJRAJCIR-HNNXBMFYSA-N 290.370 3.460 0 50 CGAA FC1(F)CC[C@@H](c2noc(C3CC(n4ccnc4)C3)n2)C1 2325777365 ZNJUIBOBYOZKGH-KPPDAEKUSA-N 294.305 3.288 0 50 CGAA Cc1cc(C2CN(C[C@@H]3C[C@@H]3c3ccc(F)cc3)C2)no1 2325788817 ISMQVIDJZXBLDE-XJKSGUPXSA-N 286.350 3.325 0 50 CGAA O=C(Nc1cccnc1)[C@@H](c1ccccc1)C1CC1 119762535 CFKDCSGLKHECEJ-HNNXBMFYSA-N 252.317 3.214 0 50 CGAA COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)cc1 245402 NJNSUAFGXKWRID-GOSISDBHSA-N 294.354 3.393 0 50 CGAA O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCCO2 299395 FIYDVRRMDBALPQ-UHFFFAOYSA-N 297.354 3.419 0 50 CGAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1 300789 AQXMWLVCCXRIMC-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA COc1ccc(C=O)cc1COc1ccccc1F 333629 RXVVMJTWVLQTIH-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA O=C(Nc1ccc(Br)cc1F)c1ccco1 432281 QLTUJFORUCRCJB-UHFFFAOYSA-N 284.084 3.434 0 50 CGAA COc1ccccc1Cc1noc(-c2ccc(F)cc2)n1 443324 TWRAGXBBZFAUBW-UHFFFAOYSA-N 284.290 3.475 0 50 CGAA Fc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1 2485025 ZWHNHBVCPYHKQL-UHFFFAOYSA-N 285.347 3.421 0 50 CGAA CCC[C@H](C)NC(=O)CSCc1ccc(OC)cc1 2853620 MYPQAJRMVWLAIV-LBPRGKRZSA-N 281.421 3.233 0 50 CGAA CN(C)[C@H]1CC[C@@H](CN=c2[nH]c3ccccc3s2)CC1 2356146977 CGJHFXQRXQEMGW-BETUJISGSA-N 289.448 3.251 0 50 CGAA O=c1oc2ccccc2n1CCOc1ccccc1Cl 3359522 OOLWAFFXEVRGQR-UHFFFAOYSA-N 289.718 3.327 0 50 CGAA CCn1ccnc1[C@](O)(c1ccccc1)c1ccc(C)cc1 4663948 CLFMHZJKJFHFKN-IBGZPJMESA-N 292.382 3.496 0 50 CGAA COCCOc1cccc(NC(=O)c2ccc(C)cc2)c1 10155034 SDDNDBFIEYWUIK-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA Oc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1 8743131 VDLUULYJQLIHFC-UHFFFAOYSA-N 280.287 3.113 0 50 CGAA C[C@@]12CN(C(=O)OCc3ccccc3)CC[C@H]1C2(F)F 109164015 QGSWWKRTZLCXSW-TZMCWYRMSA-N 281.302 3.300 0 50 CGAA C[C@H](NC(=O)COc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 101708445 REHPDLBEJOABFJ-YXWQFLTLSA-N 273.376 3.006 0 50 CGAA CCCCC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 118630420 OFCGMVHPBFKSBP-GJZGRUSLSA-N 286.375 3.388 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2C)c1 20276223 DQGVTRSJXKXBJB-CQSZACIVSA-N 296.370 3.060 0 50 CGAA CCn1ncc2[nH]c(-c3ccc([C@H](C)N(C)C)cc3)nc21 20536402 RUAKHOXRZODMHH-NSHDSACASA-N 283.379 3.069 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)CCc1ccc(O)cc1 67642972 ZRDIAHQRRWDDEF-HNNXBMFYSA-N 273.376 3.282 0 50 CGAA CCc1ccc(CC)c(NC(=O)c2cc(C(=O)O)co2)c1 352386310 VWZAYBJEKDHLPS-UHFFFAOYSA-N 287.315 3.355 0 50 CGAA CCc1cccc(NC(=O)c2cc(C(F)(F)F)nn2C)c1 2763604 JSDCRJUGYQNBFV-UHFFFAOYSA-N 297.280 3.254 0 50 CGAA c1cc2c(cc1CN[C@@H]1CCCC13CCOCC3)COC2 253397450 VPWIHOAPOSKHMB-QGZVFWFLSA-N 287.403 3.156 0 50 CGAA N[C@@H]1C[C@H]1c1cc(F)cc(F)c1OCc1ccccc1 72171761 FEABGXGNJUOXAX-SWLSCSKDSA-N 275.298 3.358 0 50 CGAA CCCc1ccc(CN2CCC[C@@H](COC)C2)o1 215775675 BUQXONFKMGMMSE-CYBMUJFWSA-N 251.370 3.091 0 50 CGAA Cc1noc(C)c1[C@H]1CCCN1C(=O)NC1CCCCC1 33087329 BDIKLWAUEXPQTC-CQSZACIVSA-N 291.395 3.471 0 50 CGAA c1ccc2oc(CN3CCCn4cncc4C3)cc2c1 72150522 OEENVXGQQBJOFC-UHFFFAOYSA-N 267.332 3.035 0 50 CGAA Cc1cnccc1CN1CCC(n2cc(Cl)cn2)CC1 334654069 JUBXGSNWELTJSW-UHFFFAOYSA-N 290.798 3.077 0 50 CGAA CC(C)[C@H](C)N(C(=O)c1ccc(C(=O)O)cc1F)C1CC1 262382047 LRIVXADQQAMOBJ-JTQLQIEISA-N 293.338 3.173 0 50 CGAA Cc1sccc1C(=O)N1CCC[C@@H]1c1cccnc1 336247729 XAWMNHNALDSROJ-CQSZACIVSA-N 272.373 3.429 0 50 CGAA CC(C)n1[nH]c(=O)c2c1N=C(O)C[C@H]2c1ccccc1F 71280181 JIJQKZCOGPLQPC-JTQLQIEISA-N 289.310 3.020 0 50 CGAA CCc1ncc(CN[C@H]2CCCc3nc(C)sc32)o1 453391008 QFFISQXHOOXAPI-NSHDSACASA-N 277.393 3.169 0 50 CGAA O=C(CCCc1ccc(Cl)cc1)N1CCCC[C@H]1CO 72408522 DHFFPSUHFSACGQ-HNNXBMFYSA-N 295.810 3.036 0 50 CGAA O=C(NCc1cnc2c(c1)CCC2)[C@@H]1CC12CCCCC2 426440225 FBPZLWPGZQLKSB-HNNXBMFYSA-N 284.403 3.157 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccccn1 227156101 JNHVBAXVZZCUON-CKEIUWERSA-N 296.370 3.072 0 50 CGAA CCCO[C@@H](C)c1ncnn1Cc1ccc(Cl)cc1 91965767 OAELWYGZXNBLJN-NSHDSACASA-N 279.771 3.467 0 50 CGAA COC(=O)c1cccc(-c2cc(C)ccc2OC)c1 97756895 YQEVUBADEZNORZ-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA Cc1cccn2c(CN[C@@H]3CC34CCCCC4)cnc12 623568291 WVMBVYRZUFOYLR-OAHLLOKOSA-N 269.392 3.455 0 50 CGAA CCCC(=O)Nc1cc(Cl)c(OC)cc1OC 363216 ARMCDRXLAHSUTJ-UHFFFAOYSA-N 257.717 3.096 0 50 CGAA Fc1cc(F)c(Br)cc1Br 63148595 PPUZKAPOPPRMFE-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA in-vitro CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC 2836181 LGQNPTYHUHCEDT-UHFFFAOYSA-N 288.800 3.054 0 50 CGAA Cn1cc(CNc2cccc3ocnc23)c(C(C)(C)C)n1 1875273067 HOAFYNVJULYWJX-UHFFFAOYSA-N 284.363 3.471 0 50 CGAA CC(C)c1nccc(C(=O)N2CC[C@H](c3ccccc3)C2)n1 1875317541 BMRQLTOZFLNWNF-HNNXBMFYSA-N 295.386 3.230 0 50 CGAA COc1ccc(CCNC(=O)CC23CCC(CC2)C3)cc1 1875361997 LGEOEEYILGAASO-UHFFFAOYSA-N 287.403 3.324 0 50 CGAA CCc1ncnc(N[C@H](C)c2ncc(C)s2)c1F 218059306 FEFRUAUSYFUUQP-MRVPVSSYSA-N 266.345 3.116 0 50 CGAA O=C1CCCN1CCCN[C@H]1CCCCC12CCCCC2 170079230 OKJXYVXUAPJGSN-INIZCTEOSA-N 292.467 3.482 0 50 CGAA Cc1cccc(C)c1COc1ccc2c(c1)CCNC2=O 558463005 ZPIBLPVVTKFVSG-UHFFFAOYSA-N 281.355 3.168 0 50 CGAA O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCO1 192169607 LGYAOLAGSMYZIG-VIFPVBQESA-N 296.779 3.457 0 50 CGAA Cc1cc2ccccc2nc1N1CCO[C@@H](C(F)F)C1 193576604 VSIMVSMSFLTUNR-CYBMUJFWSA-N 278.302 3.014 0 50 CGAA O=C(O)[C@@H]1CCN(Cc2cc(C3CC3)no2)c2ccccc21 659791713 ACVXMWVUUVIWNN-CQSZACIVSA-N 298.342 3.131 0 50 CGAA CCN(CC)CCN(C)Cc1c(F)cccc1Cl 22455271 SMVYVDHAFRIEQF-UHFFFAOYSA-N 272.795 3.253 0 50 CGAA O=C(NCc1ccccc1Br)C1CCCC1 13327396 HUNQFWBGLXTYQL-UHFFFAOYSA-N 282.181 3.256 0 50 CGAA COc1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1 16649603 LYZBCVKPJODAFH-UHFFFAOYSA-N 281.233 3.365 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)[C@H](O)c1ccccc1 200801 SLQVRFQMGNZWSJ-CYBMUJFWSA-N 295.260 3.378 0 50 CGAA CCCN(C[C@@H]1CCCCO1)C(=O)Nc1ccncc1F 120520059 DYMNLMNSIAQBSV-LBPRGKRZSA-N 295.358 3.034 0 50 CGAA O=C(Nc1ccncc1F)[C@H](c1ccccc1)C1CC1 130464796 LNNHXYZAWPUPHW-OAHLLOKOSA-N 270.307 3.353 0 50 CGAA c1cn2c(-c3noc([C@H]4C[C@H]5CCCC[C@@H]45)n3)cnc2cn1 904055742 XHQYCWWGENVWIV-UTUOFQBUSA-N 295.346 3.073 0 50 CGAA CC(C)c1ccc(-c2noc([C@](C)(O)C3CC3)n2)cc1 842486936 LJLNPFGOPUYUJX-MRXNPFEDSA-N 272.348 3.478 0 50 CGAA COCCCNCCOc1ccc(C(C)(C)C)cc1C 3460410 LJWYEPCDJQDTIN-UHFFFAOYSA-N 279.424 3.297 0 50 CGAA Cc1ccc(SCCN2C[C@@H](C)O[C@H](C)C2)cc1 20653116 SVZNKJSRMKNWGW-ZIAGYGMSSA-N 265.422 3.196 0 50 CGAA COc1ccc(OC)c(NC(=O)N2CCCC[C@@H]2C)c1 6730767 ALIKPPZKVQCZRZ-NSHDSACASA-N 278.352 3.110 0 50 CGAA Cc1ccc(CN2CCN(c3ccccc3)CC2)cc1 12629149 JTNOIRPQGRRXOZ-UHFFFAOYSA-N 266.388 3.317 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)[C@@H](N)CCC3)c(O)c1 2325799422 XEULQLLTBUFUPS-HNNXBMFYSA-N 296.370 3.289 0 50 CGAA Cn1c(=O)n(C[C@H]2CC[C@]3(C2)CC3(F)F)c2ccsc21 2325801794 WKALJNGXSOPFRF-ZANVPECISA-N 298.358 3.227 0 50 CGAA Cc1nn(C)c(Cl)c1/C=C/c1ccc2cn(C)nc2c1 2325823810 FSDAYUDAEPCGRX-FNORWQNLSA-N 286.766 3.439 0 50 CGAA COc1ccc(NC(=O)c2cccs2)c(OC)c1 101681 UHNUTKSGBGCROH-UHFFFAOYSA-N 263.318 3.018 0 50 CGAA CCN(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1 293853 SGZHGDPRXWLZGA-UHFFFAOYSA-N 285.343 3.371 0 50 CGAA O=c1ccccn1CCOc1ccc(Cl)cc1Cl 476613 HBQWXVBBLRGPCD-UHFFFAOYSA-N 284.142 3.234 0 50 CGAA CC[C@H](C)[C@H](Nc1ncnc2c1oc1ccccc12)C(=O)O 533823 GMILOWKSSAKXSE-CABZTGNLSA-N 299.330 3.287 0 50 CGAA COc1ccc(C=O)cc1COc1ccc(C)cc1 1009207 XNXJNNWNSFUOIA-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA CCc1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1 1461174 QZZVLLUJWMADPJ-ZDUSSCGKSA-N 295.338 3.452 0 50 CGAA CCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 2079315 RAOSCIHUEBNRKV-UHFFFAOYSA-N 276.357 3.325 0 50 CGAA Cc1ccc(-c2nn(-c3ccccc3F)cc2CO)cc1 2544740 UPHPSLZGBCGLGF-UHFFFAOYSA-N 282.318 3.479 0 50 CGAA Fc1cc(F)cc(NC(=S)Nc2ccccn2)c1 4865794 BQLJCSSJDBFHKE-UHFFFAOYSA-N 265.288 3.169 0 50 CGAA CCOc1ccccc1NC(=O)Nc1cc(C)ccn1 6715803 VAYZPRCCSMQBQF-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA Cc1ccc(C(=O)Nc2cccc3c2CN(C)C3)cc1F 225746644 VNJRICTZWSIUDI-UHFFFAOYSA-N 284.334 3.332 0 50 CGAA COC(=O)c1sccc1OCc1cnc(Cl)s1 1403570 ZBSCTUISYSMUBD-UHFFFAOYSA-N 289.765 3.224 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101981087 ODUAOPXDJZBPJI-UGQVUOCMSA-N 273.376 3.149 0 50 CGAA Cc1cccc(C(=O)Nc2c(C)cccc2C)c1N 22214599 CXVVXHGYZPIHGE-UHFFFAOYSA-N 254.333 3.446 0 50 CGAA CC(C)[C@@H](c1ccccc1)c1nc(-c2cnccn2)no1 122494498 UEBFFMFDJVUWEF-AWEZNQCLSA-N 280.331 3.315 0 50 CGAA O=C1C[C@@H](c2cccs2)c2c(c3ccccc3[nH]c2=O)O1 4387110 XRWCHVBTWSYFHP-JTQLQIEISA-N 297.335 3.031 0 50 CGAA CN(C)CC[C@H]1CCCCN1Cc1ccc2[nH]ccc2c1 72407460 COEDSZUIQLVTSA-QGZVFWFLSA-N 285.435 3.474 0 50 CGAA CC(=O)N1CCC(CN[C@H]2CCCCC23CCCC3)CC1 334233634 YGGHJBQEQBMWEB-KRWDZBQOSA-N 292.467 3.338 0 50 CGAA Cc1ncc(CN2CCC[C@@H](c3ccccc3)CC2)n1C 215194851 IRUBIADEWKNUCS-QGZVFWFLSA-N 283.419 3.498 0 50 CGAA CC(C)CC[C@@H](C)NC(=O)c1cnc(O)c2ccccc12 239782392 COCUVKJBZJNNND-GFCCVEGCSA-N 286.375 3.495 0 50 CGAA C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)c1ncncc1Cl 177717378 YMRCBOPZENPYBI-MWLCHTKSSA-N 281.787 3.075 0 50 CGAA Cc1n[nH]c(CN2CCCC[C@H]2c2cc3ccccc3[nH]2)n1 293283338 TYCBRZKYSDSGEZ-INIZCTEOSA-N 295.390 3.322 0 50 CGAA CC(C)(CC(F)F)C(=O)N1CCOC2(CCCCC2)C1 334585270 QVXDPKDHZXFQFS-UHFFFAOYSA-N 289.366 3.230 0 50 CGAA CC(=O)c1ccc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1 245809875 OLKDAUSGJSEBNZ-MQIPJXDCSA-N 273.376 3.444 0 50 CGAA Cn1nc(C(F)(F)F)c2ccc(Br)cc21 258423476 GMCIGYFNFPSNKF-UHFFFAOYSA-N 279.059 3.355 0 50 CGAA c1cc(N2CCSCC2)ncc1[C@]12CCC[C@@H]1C2 1875304231 DMYJDBMOCRQWKE-DOMZBBRYSA-N 260.406 3.076 0 50 CGAA C[C@@H](C[C@@H](C)SC1CCCC1)NCCn1ccnc1 888098165 CBSLIQLVFRXLFQ-UONOGXRCSA-N 281.469 3.316 0 50 CGAA CC(C)=CCC[C@@H](C)NC[C@@H]1CCO[C@H]1c1ccnn1C 275713068 YLFLRRAKJBJMSR-HLLBOEOZSA-N 291.439 3.222 0 50 CGAA COC1(c2noc(-c3nccc4[nH]ccc34)n2)CCCC1 585133568 MJHBXBZAWYNJHK-UHFFFAOYSA-N 284.319 3.029 0 50 CGAA Oc1ccc2c(c1)CC[C@H](N[C@@H]1CCC13CCC3)C2 639107449 PGQYEJGBCZNRRN-GOEBONIOSA-N 257.377 3.172 0 50 CGAA CCC1(CC)CCCN(C(=O)Nc2cnn(C)c2)CC1 190127134 YTLBXTCTQKMLDO-UHFFFAOYSA-N 278.400 3.244 0 50 CGAA CCN(Cc1ccoc1)[C@H](C(=O)O)c1ccc(F)cc1 652408272 SKTDTELAZQWSQF-AWEZNQCLSA-N 277.295 3.067 0 50 CGAA C=CC(=O)N(Cc1cnc(Cl)n1C)CC1(CC)CCC1 1875374574 XBLJGGDNIAMYCM-UHFFFAOYSA-N 295.814 3.168 0 50 CGAA CCNC(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 12718853 SMNDCQHPJQYAAT-CQSZACIVSA-N 278.371 3.200 0 50 CGAA COc1ccc(CNCCc2ccccc2F)cc1 19720906 YLVFFAZLNUSIAI-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA FC1(F)CCN(c2ccncc2Br)CC1 169725513 KVPYNHTYMXZUCX-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA COc1cccc(CO[C@H](C)Cc2ncc[nH]2)c1Cl 657255519 JFVGTLAHFFZNAM-SNVBAGLBSA-N 280.755 3.220 0 50 CGAA Cc1nn(C)c2cc(NCc3cc(F)ncc3F)ccc12 1664794169 DHNOEEBBWYQBQU-UHFFFAOYSA-N 288.301 3.167 0 50 CGAA CCS(=O)(=O)Nc1ccccc1Oc1ccccc1 475071 ORDQVFJZMQEHCO-UHFFFAOYSA-N 277.345 3.241 0 50 CGAA C[C@H]1CN2CCCC[C@H]2CN1Cc1cccc(Cl)c1 225323776 ZHRJSLVJPPCYLS-BBRMVZONSA-N 278.827 3.399 0 50 CGAA Cc1sc2ncnc(N[C@H](C)c3ccnn3C)c2c1C 864355956 LLIGJJXBPDZIID-SECBINFHSA-N 287.392 3.215 0 50 CGAA COC(=O)[C@H](CC(=O)c1ccccc1)c1ccccc1 3200899 SNCNCZYOCXGYFR-OAHLLOKOSA-N 268.312 3.216 0 50 CGAA COc1ccc(C(=O)NC2CCCCCC2)cc1OC 43183 QWRGDZULOKUGPE-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA biogenic,in-vitro CC(C)NC(=O)COc1ccc(-c2ccccc2)cc1 116475 MPGPOHQAORIDDY-UHFFFAOYSA-N 269.344 3.257 0 50 CGAA CCc1cc(=O)oc2c(C)c(OC(=O)c3ccco3)ccc12 487422 SAMQDSTVNJLSFF-UHFFFAOYSA-N 298.294 3.476 0 50 CGAA Cc1ccc(C)c(C(=O)Nc2ccc3c(c2)OCO3)c1 514616 KVVVZKJVSMQWCU-UHFFFAOYSA-N 269.300 3.284 0 50 CGAA CCN1CCN(c2cc(C)c3ccc(Cl)cc3n2)CC1 758865 YYTFSMALZGPNFP-UHFFFAOYSA-N 289.810 3.339 0 50 CGAA COC(=O)Nc1sc(C)c(-c2ccccc2)c1C(N)=O 1053478 ONEYOJRQSFUEQV-UHFFFAOYSA-N 290.344 3.001 0 50 CGAA COC(=O)c1ccccc1Oc1ccccc1OC 1438334 RCEDDIVYQYRCGS-UHFFFAOYSA-N 258.273 3.274 0 50 CGAA Cc1ccc(-n2ncc(C(=O)c3ccccc3C)c2N)cc1 2522143 UMQLOKXCAJAJGA-UHFFFAOYSA-N 291.354 3.302 0 50 CGAA COc1ccc2ccccc2c1CNC[C@H]1CCCO1 4488534 OASAONSBMYZACM-CQSZACIVSA-N 271.360 3.117 0 50 CGAA O=C(Nc1ccc(F)c(F)c1F)c1cccs1 7968310 GGKZGRWGVQRAHV-UHFFFAOYSA-N 257.236 3.418 0 50 CGAA Cc1nc(NCCc2ccccc2)nc2c1C(=O)C[C@H](C)C2 9287226 BFENOGYSNWKDMP-GFCCVEGCSA-N 295.386 3.205 0 50 CGAA COc1cccc(Cl)c1-c1ncc(Cl)cn1 67724553 ALEGOLZKMJUHDH-UHFFFAOYSA-N 255.104 3.459 0 50 CGAA Cc1ccc(OCc2nc(CCc3ccccc3)n[nH]2)cc1 65526847 RJTDNTVRHXJQGO-UHFFFAOYSA-N 293.370 3.477 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2ccc(F)cc2F)c1 23114616 JDSMRXXDFXSYSP-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)NC(=O)C1CCCCC1 65362520 PIULEVMHQPHQQZ-ZDUSSCGKSA-N 288.391 3.019 0 50 CGAA CC(=O)N1CC[C@](C)(C(=O)Nc2ccc(C(C)C)cc2)C1 365727155 XNLSPEMQYZLIAR-KRWDZBQOSA-N 288.391 3.007 0 50 CGAA Cc1nnc([C@H](C)N2CCC[C@H](Nc3ccccc3)C2)o1 154918692 QLCLXCLIESMJKC-WFASDCNBSA-N 286.379 3.016 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2Cl)cc1 264429 YHQNJXIHKWTIFX-UHFFFAOYSA-N 296.779 3.031 0 50 CGAA O=C(Nc1cccc2[nH]ncc12)NC1CCCCC1 1395176 DOIIIGHNGAPWJO-UHFFFAOYSA-N 258.325 3.017 0 50 CGAA Cc1ccc(OCC(=O)NCc2cccs2)c(C)c1 5824121 AMYWGESWPZVVGS-UHFFFAOYSA-N 275.373 3.060 0 50 CGAA CN(Cc1ccoc1)C(=O)c1ccc([C@H]2CCCNC2)cc1 216330344 OYXGPYSYINMCAP-KRWDZBQOSA-N 298.386 3.019 0 50 CGAA Cc1ccc(CN(C)C[C@]2(c3ccccc3)CCOC2)o1 215240744 IHGVNZMNPNCZGO-GOSISDBHSA-N 285.387 3.378 0 50 CGAA CC1(CNC(=O)c2cnc(O)c3ccccc23)CCCC1 253536944 RRGICJJPMUGMBE-UHFFFAOYSA-N 284.359 3.251 0 50 CGAA CO[C@H](C)CN1CCC(c2cccc(F)c2)CC1 363689562 OBOCWGXWBYDMIR-GFCCVEGCSA-N 251.345 3.040 0 50 CGAA CC1=C(C(=O)Nc2ccc3nc(S)oc3c2)CCCO1 157611284 NOHQWHDJNHGHBR-UHFFFAOYSA-N 290.344 3.139 0 50 CGAA Cc1ccc2c(c1)CN(C(=O)[C@@H]1CC13CC3)C(C)(C)C2 335030181 POMRROMSMHATNC-HNNXBMFYSA-N 269.388 3.458 0 50 CGAA CCCn1cc(C(=O)N2CC[C@@H]2c2cccs2)c(C)n1 216352609 BXHQZTXUTQKGIM-CYBMUJFWSA-N 289.404 3.250 0 50 CGAA CC1(C)CCC/C(=C\c2ccccc2)[C@]1(O)CC(=O)O 196752934 CLQQCZWQFYFBCE-GWKQRERASA-N 274.360 3.486 0 50 CGAA O=C(NC[C@H]1CSCCS1)c1cc2ccccc2o1 176673502 ZZRJOHGFDLNEFI-NSHDSACASA-N 293.413 3.011 0 50 CGAA CN(CCC1CCOCC1)C(=O)c1ccc2ncccc2c1 176727028 OPDNOIDATRQOOU-UHFFFAOYSA-N 298.386 3.124 0 50 CGAA Cc1nc(C)c(C)c(N(C)Cc2cccc(CN(C)C)c2)n1 91997315 LDRYCCSCLIYIEM-UHFFFAOYSA-N 298.434 3.100 0 50 CGAA CCCSc1ccccc1NC(=O)N[C@H](CC)CO 96154082 YPSWSGXEEYBMMI-LLVKDONJSA-N 282.409 3.081 0 50 CGAA O=C(O)[C@H]1[C@@H]2CCCC[C@H]2[C@H]2CCCC[C@H]2[C@H]1C(=O)O 247435421 VQJKDKUTKJJQSH-LEZGYBIHSA-N 280.364 3.014 0 50 CGAA Cc1cccc(CC2(NC(=O)CCc3ccncc3)CC2)c1 534676218 NQTXSICMBXIJMW-UHFFFAOYSA-N 294.398 3.214 0 50 CGAA OCc1cc(Cl)c(Br)cc1Cl 263624483 QWZGXTMRJANAAV-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA Nc1cc(I)cc(Cl)c1Cl 263624051 MZONVXXLZQVYPP-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA Cc1[nH]c2c(F)cc(F)cc2c1CCN[C@@H]1CCSC1 584885310 LQUCDINZTSOBNZ-LLVKDONJSA-N 296.386 3.392 0 50 CGAA Cc1nonc1CN[C@H]1CCCOc2ccc(Cl)cc21 872137746 WCTAINLYWIKFOL-LBPRGKRZSA-N 293.754 3.035 0 50 CGAA Cc1c(C(=O)N2CC[C@H]2C(F)F)cc(Cl)nc1Cl 1875370080 AXZUXTYHLTXJAK-ZETCQYMHSA-N 295.116 3.176 0 50 CGAA COCCC[C@H]1CCCCN1CC1CCN(C(C)C)CC1 952869751 NZXOYHYYMZHZFN-GOSISDBHSA-N 296.499 3.388 0 50 CGAA CC1(C)C[C@H](NC(=O)CCC[Si](C)(C)C)CCO1 408524018 WYMVSHVLTYSLKU-GFCCVEGCSA-N 271.477 3.179 0 50 CGAA Cc1ccc([C@@H](C)NCc2nnc(C3CCC3)o2)o1 170077242 UXFYAFWZJBFKHZ-SNVBAGLBSA-N 261.325 3.089 0 50 CGAA CCO[C@@H]1C[C@H](N(C)C(=O)NC2CCCC2)C12CCCC2 170637370 GLOTWGKYFYLAEU-LSDHHAIUSA-N 294.439 3.308 0 50 CGAA Cc1nc([C@@H]2CCCN(Cc3coc4ccccc34)C2)n[nH]1 678339706 LWDFGRKDNWLWJH-CYBMUJFWSA-N 296.374 3.239 0 50 CGAA Cc1cc(-n2cccn2)ccc1NC(=O)c1scnc1C 190208465 PGDJSMBPUUUWTP-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA c1cc2c(o1)CCC[C@H]2Nc1ccc(N2CCOCC2)cn1 190948664 YQGPDGRGPHEHLH-OAHLLOKOSA-N 299.374 3.001 0 50 CGAA c1cc(CSc2nnc(N3CCCC3)s2)cs1 569988333 IHEDZBKWJOVHJD-UHFFFAOYSA-N 283.447 3.492 0 50 CGAA CCc1ccc(CN2CCN(C3CCCC3)CC2)cc1 19851293 HPXMZHVUYMNKKH-UHFFFAOYSA-N 272.436 3.309 0 50 CGAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccco1 288011 GILSFAUKYGJQTP-XYOKQWHBSA-N 273.675 3.278 0 50 CGAA O[C@H](c1nc(-c2ccccc2F)no1)C1CCCC1 1615614652 QFQJVBBROIFRCF-LBPRGKRZSA-N 262.284 3.099 0 50 CGAA NNc1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F 5756635 CIJPLIXNNSXNQE-UHFFFAOYSA-N 297.067 3.241 0 50 CGAA CC(C)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 14553755 KUBVOTGKBWIUIM-UHFFFAOYSA-N 297.358 3.469 0 50 CGAA CC[C@@H](N1CCCSC1=S)n1nnc2ccccc21 15782259 IGURAIVGECUQGU-LBPRGKRZSA-N 292.433 3.064 0 50 CGAA CSc1ncccc1C(=O)NCCC1CCCC1 19148367 FPSYPJXTYGATML-UHFFFAOYSA-N 264.394 3.114 0 50 CGAA O=C(Nc1cccnc1)N[C@H]1CCC[C@@H](C2CC2)C1 1857527827 YYKXKCUAIXLLLK-OLZOCXBDSA-N 259.353 3.172 0 50 CGAA Cc1sc2ccccc2c1C(=O)NCc1ccon1 1857701125 PPJADMRHFAOSNU-UHFFFAOYSA-N 272.329 3.128 0 50 CGAA Cc1noc(C)c1NC(=O)C[C@@H]1CCc2ccccc21 604279955 GOCWYJYIRGAPOH-ZDUSSCGKSA-N 270.332 3.350 0 50 CGAA CC1(C)C[C@@H]1C(=O)Nc1cnc(-c2ccccc2)nc1 119624865 RNDGMNBLPHETHG-CYBMUJFWSA-N 267.332 3.128 0 50 CGAA O=C(O)[C@@H]1CCCCN1Cc1csc(Cl)c1Cl 263441686 WQNUAFUBKOMKGT-QMMMGPOBSA-N 294.203 3.494 0 50 CGAA Cc1nc2c(o1)CCC[C@H]2N[C@H]1C[C@@H](OC(C)(C)C)C1 926639556 XKDDCEPARNOXBF-FRRDWIJNSA-N 278.396 3.296 0 50 CGAA c1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 101631720 DZGQRVIEVQBMOS-JENIJYKNSA-N 284.447 3.429 0 50 CGAA OC1CCC(NCc2ccc(F)cc2C(F)(F)F)CC1 129407621 PCWZWBRVDZWLFI-UHFFFAOYSA-N 291.288 3.238 0 50 CGAA Cc1cccc(C(=O)N2CCCC[C@@H]2CC(=O)O)c1Cl 160228160 NXPSQRHUJABCMO-LLVKDONJSA-N 295.766 3.118 0 50 CGAA C[C@H](CCc1ccccc1)NCCC1(O)CCCC1 404212079 VKFNPWKCYHDJFQ-OAHLLOKOSA-N 261.409 3.293 0 50 CGAA CCOc1cccc(-c2ccc3c(c2)CCC3=O)n1 644615544 RRTCIRUGBQDFEO-UHFFFAOYSA-N 253.301 3.276 0 50 CGAA CCc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 240202 SQUFUVGDAMHDPI-QWHCGFSZSA-N 275.348 3.079 0 50 CGAA CC1(C)C(c2ccccc2)=NC(c2ccccc2F)=[N+]1[O-] 300226 PGADSJMDCCCZLB-UHFFFAOYSA-N 282.318 3.364 0 50 CGAA COc1ccc(Cl)cc1NC(=O)Oc1ccccn1 398401 MHSGVLYHSFKYLW-UHFFFAOYSA-N 278.695 3.355 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2)c1 450807 ROKPFAJUVNLABV-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA O=C(COc1ccccc1)NCc1cccc(Cl)c1 1749772 KZOLXXACIOULKE-UHFFFAOYSA-N 275.735 3.035 0 50 CGAA CCN(CC)CCOCCOc1ccccc1Cl 2896794 LWZVZYSWCORUQY-UHFFFAOYSA-N 271.788 3.077 0 50 CGAA CC(C)OP(=O)(NC(=O)c1ccccc1)OC(C)C 3122006 XGRJGMZUZVGTHF-UHFFFAOYSA-N 285.280 3.375 0 50 CGAA CCC(=O)c1ccc(OC(=O)N2CCCCC2)cc1 4294162 OYNYORRYRGTHLO-UHFFFAOYSA-N 261.321 3.264 0 50 CGAA C[C@H](Oc1ccccc1)c1nc(-c2ccccn2)no1 4385446 DLEVXNPKMOSLAY-NSHDSACASA-N 267.288 3.272 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)c(C(=O)O)c1 4823873 OKEMATOQIHQYJW-GFCCVEGCSA-N 299.326 3.099 0 50 CGAA CC(=O)Oc1cccc(-c2nc(-c3ccccc3)no2)c1 4841465 ZCESOCQEANKEBV-UHFFFAOYSA-N 280.283 3.329 0 50 CGAA CCc1cccc(C)c1NC(=O)CN1C[C@@H](C)C[C@@H](C)C1 7788154 OHRNAQCRXSLRFU-OKILXGFUSA-N 288.435 3.474 0 50 CGAA O[C@@H](c1cccnc1)c1cccc(Br)c1F 170622770 KHOFDDNVEWZSKW-LBPRGKRZSA-N 282.112 3.065 0 50 CGAA C[C@H](NC(=O)N1CCc2ccc(F)cc2C1)c1ccccn1 135953123 FVQSZJVZJIJVMH-LBPRGKRZSA-N 299.349 3.050 0 50 CGAA CC[C@H](C)[C@H]1NC(=O)N([C@H](C)CCCC(C)C)C1=O 409414493 SPIMPPOOYXEOAM-YNEHKIRRSA-N 268.401 3.168 0 50 CGAA Cc1c[nH]nc1CN[C@@H](C)c1cc2cccc(F)c2o1 352899116 QECOUVQJKMRRNA-JTQLQIEISA-N 273.311 3.454 0 50 CGAA O=C(NCc1nc2ccccc2[nH]1)c1cccc(Cl)c1 1385913 LIBGTEWKXXXBKU-UHFFFAOYSA-N 285.734 3.146 0 50 CGAA O=C([C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CC(OC(F)F)C1 437585283 AUHBTLHUAVLYBO-SDDRHHMPSA-N 287.350 3.043 0 50 CGAA CCOC(=O)Cc1csc(-c2cccc(F)c2)n1 72554180 HEELAASIOGICDR-UHFFFAOYSA-N 265.309 3.055 0 50 CGAA c1ccc(-c2nc3ncc4c(n3n2)CCCCC4)cc1 71375781 DQCMBICLFJIOGK-UHFFFAOYSA-N 264.332 3.060 0 50 CGAA CCNCc1cc(-c2cc(Br)ccc2F)n[nH]1 131063774 WBURSAJGUGMNTR-UHFFFAOYSA-N 298.159 3.088 0 50 CGAA COc1ccc(NC(=O)[C@H](C)c2cccc(C)c2)cn1 130208893 KBZMIOCZMYHQAL-GFCCVEGCSA-N 270.332 3.141 0 50 CGAA Cc1ccc(S(=O)(=O)n2ccc3cc(F)ccc32)cc1 138022110 JPFSSJDNUINXFD-UHFFFAOYSA-N 289.331 3.326 0 50 CGAA COc1ccc(C(=O)Cc2ccc(F)c(F)c2)cc1 44126466 UYHZUQFBVHICAW-UHFFFAOYSA-N 262.255 3.399 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccncc1F 132281258 DWFDPRUKDNIQES-VIFPVBQESA-N 294.713 3.280 0 50 CGAA C[C@H](O)c1nc2ccc(-c3cccc4c3OCC4)cc2[nH]1 426684556 SSPFPCARZDHQPD-JTQLQIEISA-N 280.327 3.218 0 50 CGAA Cc1nnc(-c2cccc(C[C@@H]3CCCCO3)c2)o1 82107754 VQSCOUAJJNTGNR-AWEZNQCLSA-N 258.321 3.157 0 50 CGAA Cc1ccc(C)c(CNC(=O)N2CCC(F)(F)CC2)c1 426693684 GRUSEQUSYSZUHA-UHFFFAOYSA-N 282.334 3.244 0 50 CGAA Cc1ccc(S(=O)(=O)c2cc3ccccc3oc2=N)cc1 232319219 PCGOPBJSEMHYLB-UHFFFAOYSA-N 299.351 3.053 0 50 CGAA CC(C)Oc1ccc(-c2ccc(C(=O)N(C)C)cn2)cc1 97729496 WGYMPFMPHCMOBP-UHFFFAOYSA-N 284.359 3.238 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)NCCCc1ccco1 534650425 JBWOXHBJNYKIHW-UHFFFAOYSA-N 290.363 3.345 0 50 CGAA Cc1c[nH]c(CN[C@@H](C)CCc2ccccc2)c(C)c1=O 534652974 GWKROBLNCUJBHJ-AWEZNQCLSA-N 284.403 3.103 0 50 CGAA C[C@H](NC(=O)C1CC=CC1)c1cnn(-c2ccccc2F)c1 584890720 CCURKISFXXWJOJ-LBPRGKRZSA-N 299.349 3.155 0 50 CGAA CCCCc1ncc(CN2CC[C@@H](Oc3ccccc3)C2)[nH]1 670463587 RYSVSTCCVAFRLK-QGZVFWFLSA-N 299.418 3.406 0 50 CGAA CCCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2978317 MEUROGLZWZSCPS-MRVPVSSYSA-N 276.163 3.287 0 50 CGAA C/C=C(\F)c1nc(-c2ccc(CN(C)C)cc2)no1 888095577 OHMHAMZYZBLYRN-QCDXTXTGSA-N 261.300 3.129 0 50 CGAA C=CC(=O)N(C1CC1)[C@@H]1CCCOc2c(C)cccc21 888102141 FRPRMTGRRHXFIK-OAHLLOKOSA-N 271.360 3.386 0 50 CGAA CO[C@@H](C)[C@H](C)Sc1n[nH]c(-c2ccccc2F)n1 585133056 POURXHZXZWOQAX-IUCAKERBSA-N 281.356 3.126 0 50 CGAA CC(C)(C)OC(=O)N1CCC(C)(N2CCCCC2)CC1 16678737 KQDBEBIAZIIQIW-UHFFFAOYSA-N 282.428 3.262 0 50 CGAA in-vitro Cc1cc(C)c(OCCCCN2CCOCC2)c(Cl)c1 19770592 CJGWUENWEROHSI-UHFFFAOYSA-N 297.826 3.448 0 50 CGAA FC(F)(F)Cc1ccc(-c2nccn2[C@H]2CCNC2)cc1 1857704096 DAODRBCIICAVKC-ZDUSSCGKSA-N 295.308 3.189 0 50 CGAA O=C(O)c1cc(Br)cc(C(F)(F)F)c1 2529865 AMZBKZQMAZWIJM-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro O=S(=O)(NCCC1CCCCCC1)c1ccccc1 13673787 WVQCEBHRNIENGW-UHFFFAOYSA-N 281.421 3.325 0 50 CGAA O=C1CCCc2nn(-c3ccccc3)c(-c3ccccn3)c21 2080385576 QVYSHKMCYSTXSR-UHFFFAOYSA-N 289.338 3.453 0 50 CGAA Clc1cc2ccccc2nc1N1CCN2CCC1CC2 2325767381 OKSGNVOKZZAYRE-UHFFFAOYSA-N 287.794 3.173 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2CC[C@@H]21)c1c[nH]nc1-c1cccc(F)c1 2325811369 SHXDDAYWRABMSL-VZJVUDMVSA-N 299.349 3.134 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CCC[C@@H]3C[C@H]23)cc1 2325841378 RIYWRTZWLMHJEF-XUJVJEKNSA-N 259.349 3.460 0 50 CGAA Cc1ccc(C)c(OCC(=O)Nc2nccs2)c1C 144581 QCENTOPGNVMMBR-UHFFFAOYSA-N 276.361 3.086 0 50 CGAA C[C@@H](c1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O 190963 RPWYIIJBPSXZQV-JTQLQIEISA-N 292.294 3.185 0 50 CGAA CCC(=O)N[C@@H](C)c1nc2ccccc2n1CC(C)C 200864 VBBDCINPCPQGSY-LBPRGKRZSA-N 273.380 3.280 0 50 CGAA CC1=NN(C(=O)Nc2ccccc2)[C@@](O)(c2ccccc2)C1 432401 PDPXDNKUGXMBIG-KRWDZBQOSA-N 295.342 3.145 0 50 CGAA CCOc1ccc([C@H](NC(C)=O)c2ccc(OC)cc2)cc1 448556 DURDMDBKLKPEDR-GOSISDBHSA-N 299.370 3.319 0 50 CGAA COP(=O)(OC)OC1=C(Cl)[C@@H]2C=CC[C@H]12 1849752 GBAWQJNHVWMTLU-RQJHMYQMSA-N 250.618 3.060 0 50 CGAA endogenous,in-man CCc1ccccc1NC(=O)c1cc(C2CC2)on1 3908709 UJRSOHZJXUAXOM-UHFFFAOYSA-N 256.305 3.367 0 50 CGAA CC(C)(C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 4502214 DAPYDGWLLYCYPC-UHFFFAOYSA-N 293.754 3.052 0 50 CGAA O=C(c1cc(Br)ccc1F)N1CCCCC1 4541908 SVEHPMHYGUHNFP-UHFFFAOYSA-N 286.144 3.214 0 50 CGAA Cc1cccc2oc(CCNC(=O)c3ccccc3F)nc12 225426298 WTRBWENVWJJVEN-UHFFFAOYSA-N 298.317 3.248 0 50 CGAA CN(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1 8580001 YCWFNMBKPTVBNC-UHFFFAOYSA-N 298.386 3.067 0 50 CGAA FC(F)(F)c1ccccc1CNCc1ccccn1 55549788 KRTBMWUFGLFUFI-UHFFFAOYSA-N 266.266 3.390 0 50 CGAA O=C(c1ccccc1)c1cc2c3c(c1O)CCCN3CCC2 22184970 ZKWMNHKETZEYEL-UHFFFAOYSA-N 293.366 3.322 0 50 CGAA CC(C)c1cc(N2CCC[C@@H]2c2cccnc2)ncn1 346624025 ZVVLOXRQXQVFBE-OAHLLOKOSA-N 268.364 3.337 0 50 CGAA CCn1cc(-c2nncn2[C@H](C)c2ccccc2)c(C)n1 67803070 OYAMVQOJNUPIDU-CYBMUJFWSA-N 281.363 3.079 0 50 CGAA COc1cccc2c1OC[C@@H](Nc1nc3ccccc3o1)C2 77358168 GICOEOVJRIHMTC-LBPRGKRZSA-N 296.326 3.252 0 50 CGAA CC(C)c1noc(-c2cn(CCCc3ccccc3)nn2)n1 72138986 LRWDCSMIXFDKJB-UHFFFAOYSA-N 297.362 3.084 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)CN1CCc1cccnc1 172160444 GIOUPBDLYOOHTK-QAPCUYQASA-N 282.387 3.086 0 50 CGAA COc1cccc(-c2noc(CCCc3ncc(C)o3)n2)c1 351056360 LGCHTWQQHDMRPC-UHFFFAOYSA-N 299.330 3.217 0 50 CGAA Oc1c(F)cc(C(F)(F)F)cc1Br 218314963 WEAKVICZJFBSER-UHFFFAOYSA-N 258.996 3.313 0 50 CGAA CC(=O)Nc1cccc(-c2cc(-c3nc(C)no3)ccn2)c1 67643246 XAURXLBVXHMPTI-UHFFFAOYSA-N 294.314 3.065 0 50 CGAA CCc1cc(CN(C)Cc2c(F)ccc(C)c2F)on1 65394823 YPLUTOZIDSAYLM-UHFFFAOYSA-N 280.318 3.456 0 50 CGAA OC[C@H]1c2ccccc2CCN1C[C@@H]1C[C@H]1c1ccccc1 328594056 MGPNVSWYJUHNLV-IHPCNDPISA-N 293.410 3.382 0 50 CGAA c1ccc(OCCCN2CCCCC2)c(CN2CCC2)c1 215619888 IEBADQMBYQBHAY-UHFFFAOYSA-N 288.435 3.147 0 50 CGAA O=C(Nc1cc(C2CC2)n[nH]1)[C@@H]1C[C@@H]1c1ccccc1 150297634 LAXIFYBTVBLPOV-CHWSQXEVSA-N 267.332 3.029 0 50 CGAA CC(=O)c1cc(CN(CCO)C2CCCCC2)cs1 215021152 FENTURVBGJJNDG-UHFFFAOYSA-N 281.421 3.078 0 50 CGAA CS[C@@H](C)CCN1CCN(Cc2cccc(C)c2)CC1 72138818 CPBWKGIOCMMFPJ-INIZCTEOSA-N 292.492 3.254 0 50 CGAA CCOCCN[C@@H](C)c1ncc(-c2ccccc2)o1 173947748 UZQCDKIHOJVYHB-LBPRGKRZSA-N 260.337 3.029 0 50 CGAA C/C(=C\c1ccccc1)CN1CCn2c(nc(C)c2C)C1 375848642 OFTKOGBJRNKHEC-SDNWHVSQSA-N 281.403 3.419 0 50 CGAA CN(Cc1ccncc1)Cc1cnn(-c2ccc(F)cc2)c1 72152714 YVCJZUKDHLFRBY-UHFFFAOYSA-N 296.349 3.038 0 50 CGAA CC(C)(C)OC(=O)n1ccc2c(C(=O)O)cccc21 40442657 HQSFITLRCKIRLE-UHFFFAOYSA-N 261.277 3.123 0 50 CGAA Cc1ccc(C)c(CNC(=O)CC[C@H]2CCCCN2C)c1 95368196 DSRWLPQWDUDEDE-QGZVFWFLSA-N 288.435 3.184 0 50 CGAA COc1ccc2c(C)nn(C(=O)OC(C)(C)C)c2c1 95774943 CTFHZFPHCAXDFK-UHFFFAOYSA-N 262.309 3.137 0 50 CGAA C[C@@H]1CCC[C@@H](C)C1NCC(=O)Nc1ccc(F)cc1F 182955345 FALNEBSWWCHARB-GHMZBOCLSA-N 296.361 3.318 0 50 CGAA C[C@@H]1CN(C2Cc3ccccc3C2)Cc2ccccc2O1 299765187 KAGSRGRVXKGSBG-CQSZACIVSA-N 279.383 3.437 0 50 CGAA Cc1n[nH]cc1CN[C@H]1CCCCc2ccccc2C1 872049821 VECYZMWSYHKPGB-KRWDZBQOSA-N 269.392 3.145 0 50 CGAA C[C@H](c1cnccn1)c1nc(C(C)(C)c2ccccc2)no1 1875279047 AONNIUFGKGYQBS-GFCCVEGCSA-N 294.358 3.337 0 50 CGAA CN1CCC(Nc2cc(NCc3ccccc3)ccn2)CC1 1875311119 NQCSQVWUWBGJON-UHFFFAOYSA-N 296.418 3.200 0 50 CGAA CS(C)(=O)=Nc1ccc(-c2cc(F)cc(F)c2)nc1 1875334684 ZBTVSVIXRUZRSW-UHFFFAOYSA-N 282.315 3.386 0 50 CGAA CC[C@@H](c1ccccn1)N(C)C(=O)c1ccncc1Cl 952967154 AKDQROVWGSMDAJ-AWEZNQCLSA-N 289.766 3.353 0 50 CGAA CCN(Cc1ccc(-c2ccccn2)cc1)[C@H](C)CCO 952987082 JDVWCNXBUWWAGV-OAHLLOKOSA-N 284.403 3.341 0 50 CGAA CSc1ccccc1C(=O)[C@@H]1CCCC[C@H]1C(=O)O 43879239 AACKXEYRRJLLPM-GHMZBOCLSA-N 278.373 3.482 0 50 CGAA in-vitro Cc1ccc(C)c(NC(=O)N(C)[C@H]2CCN(C)C[C@H]2C)c1 1776002621 KPKROXMTAUIFNU-ZBFHGGJFSA-N 289.423 3.107 0 50 CGAA CC(C)[C@@H](CNC(=O)c1occ2c1CCC2)c1cccnc1 585081782 AKOBTTGUKJSKPE-MRXNPFEDSA-N 298.386 3.333 0 50 CGAA C[C@H](CC(=O)NCc1ccns1)Cc1cccc(F)c1 585124025 IQXXTVGEXUZEFC-NSHDSACASA-N 292.379 3.167 0 50 CGAA Cc1occc1CNCc1cccc(C2(C)OCCO2)c1 585118698 YWDPPOPRYMFWNL-UHFFFAOYSA-N 287.359 3.097 0 50 CGAA Cc1ccc([C@H]2C[C@@H](C)N(C(=O)Cc3cnc(C)o3)C2)cc1 640237541 NLJAXVNMXXDIPG-CJNGLKHVSA-N 298.386 3.239 0 50 CGAA C[C@@H](CCOCc1ccccc1)N=c1cc[nH]cc1F 699614648 AZDKVNCPVCGSME-ZDUSSCGKSA-N 274.339 3.050 0 50 CGAA Cc1nc(N2CCC([C@@H](C)N(C)C)CC2)ccc1Cl 1506419266 YLSUFAWAUFLHAM-GFCCVEGCSA-N 281.831 3.210 0 50 CGAA CCCCN(Cc1cccnc1)Cc1nc(C(C)C)no1 1529195643 MLTSSJXMOGMPNS-UHFFFAOYSA-N 288.395 3.390 0 50 CGAA CCc1cnc(C)nc1N[C@@H](C)CCCC(C)(C)O 1529167839 RLUBGLHTBNXLNF-NSHDSACASA-N 265.401 3.089 0 50 CGAA Cc1noc(C(C)C)c1NC(=O)N[C@H](C)C(F)(F)F 931438187 PCRVOTHZHLDWIV-SSDOTTSWSA-N 279.262 3.179 0 50 CGAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NN)c(C(C)C)c1 56499 UGRVYFQFDZRNMQ-UHFFFAOYSA-N 298.452 3.209 0 50 CGAA in-vitro CO[C@@H]1CCC[C@@]12CCCN(c1cc(C(C)=O)ccn1)C2 1704304451 RSAOSHNVNNFODF-WBVHZDCISA-N 288.391 3.070 0 50 CGAA C[C@@H]1[C@@H](O)CC[C@]1(C(=O)Nc1ccccc1)c1ccccc1 5528514 BUEPBOCDTKDMQA-DKSSEZFCSA-N 295.382 3.354 0 50 CGAA COc1ccccc1CCNCc1ccccc1F 13718202 VUTFHSCSWWFGHT-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)OCO2)NCC3 19301127 ZLAJKSCIINOCQJ-QGZVFWFLSA-N 292.338 3.132 0 50 CGAA biogenic Fc1cccc2ccc(-c3nccn3[C@H]3CCOC3)nc12 1857683426 STUDOBPFAPBDPF-LBPRGKRZSA-N 283.306 3.199 0 50 CGAA CCc1ccc(CN2CCC[C@H]2c2cccnc2)nc1 411420230 QCZOTZPJPIYOEY-KRWDZBQOSA-N 267.376 3.376 0 50 CGAA Brc1ccc(NCc2ccncc2)cc1 241632 VQAZNDNUTPWZEX-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 261113 GZLCETKUTVIGQQ-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)C1CCCCC1 301861 QLHYPIKKUQYSME-UHFFFAOYSA-N 276.405 3.388 0 50 CGAA Cc1cc(Cl)cc(C)c1OCCN1CCCC1 437554 IMJVWNOZKMHUJS-UHFFFAOYSA-N 253.773 3.431 0 50 CGAA CCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1 1071032 ZXJAHOKFTPHWHN-UHFFFAOYSA-N 293.779 3.494 0 50 CGAA CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)CC1 1406828 HTIWISWAPVQGMI-UHFFFAOYSA-N 276.380 3.498 0 50 CGAA in-vitro BrC1(Br)[C@H]2CCCC[C@@H]21 1683053 IFLNHZYJRFDRRU-WDSKDSINSA-N 253.965 3.293 0 50 CGAA CC1=C[C@H](C)C(=O)N(CCCN2CCCCC2)C(C)=C1 2039334 ZLJVZJCYDIVNIN-HNNXBMFYSA-N 276.424 3.191 0 50 CGAA COc1cc(C)ccc1OCC(=O)Nc1cccc(C)c1 4542825 PPAISFRSLWCQJF-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA CCOc1cccc(CNCCc2ccc(OC)cc2)c1 6728602 UKEGEDWGWZEMPS-UHFFFAOYSA-N 285.387 3.426 0 50 CGAA CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCCC[C@H]1O 10543090 AYRAZZJFJBOSHA-JKSUJKDBSA-N 289.419 3.360 0 50 CGAA CC(=O)Nc1cc(NC(=O)C2CCCCC2)ccc1C 10778828 ZBXCNGBXRKSYOC-UHFFFAOYSA-N 274.364 3.472 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 100734839 GZSPWMKNGRWRKI-XOUADPBQSA-N 297.329 3.084 0 50 CGAA CN(Cc1ccc(F)c(F)c1)C[C@@H](O)c1ccccc1 23280392 JINFOKYZHLOJQQ-MRXNPFEDSA-N 277.314 3.130 0 50 CGAA Cn1ccnc1CN(Cc1cc(F)c(F)c(F)c1)C1CC1 67672887 OQCSSBJSJZLBBF-UHFFFAOYSA-N 295.308 3.002 0 50 CGAA Cc1n[nH]c(C)c1CN1CC[C@@H](c2ccc(F)cc2)C1 216411055 FEOGSAPOXVCDKN-CQSZACIVSA-N 273.355 3.155 0 50 CGAA Cc1nc(C(C)C)cc(N2CCC(Cn3ccnc3)CC2)n1 65386305 XPMSDHSDJRRSFB-UHFFFAOYSA-N 299.422 3.022 0 50 CGAA CCOP(=O)(OCC)[C@H]1CC(c2ccccc2)=NO1 34302319 YXMQCISQVQBMHG-ZDUSSCGKSA-N 283.264 3.403 0 50 CGAA CCOC(=O)c1sc(-c2ccccc2OC)nc1C 34092368 JFSYHABOGPOERA-UHFFFAOYSA-N 277.345 3.304 0 50 CGAA CCC(=O)Nc1ccc(C)c(NC(=O)c2occc2C)c1 60689938 FQAWQQCRAWCBES-UHFFFAOYSA-N 286.331 3.497 0 50 CGAA O=C(Nc1cnn(Cc2ccc(F)cc2)c1)C1CCCC1 2764535 AMGDLEOEWJJABH-UHFFFAOYSA-N 287.338 3.199 0 50 CGAA CCC[C@@H](CC)S(=O)(=O)Nc1ccc(Cl)nc1 328598144 KKBWAHVPZOKLLY-SNVBAGLBSA-N 276.789 3.055 0 50 CGAA COC[C@H](NCc1oc2ccc(F)cc2c1C)C1CC1 154315957 DHIOGDDKHGAYIY-AWEZNQCLSA-N 277.339 3.395 0 50 CGAA COC(=O)CCCN1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 337431159 YYCBVQMNOWBWPY-IAGOWNOFSA-N 285.387 3.260 0 50 CGAA Cc1nnc(CN2CCCC[C@H]2c2cccc(F)c2)o1 72168890 AFTOHBLNQKBIML-AWEZNQCLSA-N 275.327 3.244 0 50 CGAA C[C@@H]1CCCN1C(=O)Nc1ccc2scnc2c1 175876780 SKAWBKHROLLLIQ-SECBINFHSA-N 261.350 3.313 0 50 CGAA CSc1ccc(C(=O)N(C)C2CCSCC2)cc1 220611847 GMLAVIPQKQDAFR-UHFFFAOYSA-N 281.446 3.376 0 50 CGAA O=C(COC(=O)CCC1CCCC1)Nc1ccccc1 198097896 KHBWKEHEAJUCCW-UHFFFAOYSA-N 275.348 3.139 0 50 CGAA CCOC(=O)c1coc(-c2cccc(Br)c2)n1 85210035 CUPGWRGWCGIVPU-UHFFFAOYSA-N 296.120 3.281 0 50 CGAA COc1ccc(C)cc1-c1cc(N2CCCCC2)ncn1 426484338 AEQAEEHMLLHKMB-UHFFFAOYSA-N 283.375 3.451 0 50 CGAA COc1ncccc1-c1ccc(CN2CCCCC2)cn1 426489919 OUPBKEHANLGIQX-UHFFFAOYSA-N 283.375 3.138 0 50 CGAA CC(=O)N1C[C@@H](c2ccccc2)O[C@H](c2ccc(F)cc2)C1 144789010 KFDLVYOYKFOZSP-ROUUACIJSA-N 299.345 3.487 0 50 CGAA c1sc(-c2nc([C@H]3CCOC3)no2)c2c1CCCC2 96136387 IUIGDGQFBYAZKQ-VIFPVBQESA-N 276.361 3.181 0 50 CGAA Cc1[nH]cnc1CNC(=O)Nc1ccc(C(C)(C)C)cc1 96149882 QFTZIJKAKCFYRM-UHFFFAOYSA-N 286.379 3.337 0 50 CGAA CCc1ccc2occ(C(=O)N(C)[C@H](C)C(C)(C)O)c2c1 296836558 HWSBHTDQOKUBFI-LLVKDONJSA-N 289.375 3.227 0 50 CGAA CC(C)C[C@@]1(C)CCCN1C(=O)NCc1ccn(C)c1 298124307 ZMIULPWDZURBIW-MRXNPFEDSA-N 277.412 3.135 0 50 CGAA CC(C)c1cccc(C(=O)N[C@H]2CCN(C(C)(C)C)C2)c1 617341549 SZIPRPNHQFGRCL-INIZCTEOSA-N 288.435 3.413 0 50 CGAA Cc1cccc([C@@H](C)n2cnc3c(C)c(C)ccc3c2=O)n1 584884912 YBJFWRKLHQUFCN-CQSZACIVSA-N 293.370 3.326 0 50 CGAA C/C(=C\c1ccc(C)cc1)C(=O)N1CC[C@@H](c2cc[nH]n2)C1 1775987547 VBGOALCLHNQUGH-WSYSLRRZSA-N 295.386 3.138 0 50 CGAA c1coc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)c1 275662329 VCUQWNPWDDNMOW-HNNXBMFYSA-N 271.364 3.219 0 50 CGAA Cc1cnc(CN[C@H](C)Cc2ccccc2F)s1 188081504 FBSOXXAEUIUOSW-SNVBAGLBSA-N 264.369 3.311 0 50 CGAA O=C(O)c1cc(F)ccc1-c1ccc(F)cc1C(=O)O 40456594 JSSMUAXMMGJSIY-UHFFFAOYSA-N 278.210 3.028 0 50 CGAA in-vitro O=C(c1cc(Cl)nc(Cl)c1)N1CCC[C@H](CF)C1 711498013 NREPZQWNAHGIFW-MRVPVSSYSA-N 291.153 3.210 0 50 CGAA Cc1nsc(C)c1CN1CCC[C@@H]1c1cccnc1 653592651 KBRFYXYHRIJVMO-OAHLLOKOSA-N 273.405 3.492 0 50 CGAA CN(Cc1noc2c1CCCC2)C[C@H]1CC=CCC1 97744726 IFMFKFQGTUMYGO-ZDUSSCGKSA-N 260.381 3.342 0 50 CGAA O=C(CCc1cccc(O)c1)N1CC[C@@H]1c1ccc(F)cc1 1521733690 XVNKEUIPTFETAE-QGZVFWFLSA-N 299.345 3.438 0 50 CGAA Cc1cc2occ(CC(=O)N(C)C)c2c(C)c1Cl 4839339 UXTQZMNLTYYSOG-UHFFFAOYSA-N 265.740 3.334 0 50 CGAA Cc1noc(C)c1C(=O)N[C@H](C)CCc1ccccc1 13746773 VFGIMRSFVDWAFM-LLVKDONJSA-N 272.348 3.043 0 50 CGAA COc1ccc2nc(-c3ccc(O)cc3)cc(C(=O)O)c2c1 19877861 PBBBYEJZHSDBSW-UHFFFAOYSA-N 295.294 3.314 0 50 CGAA CCCC[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1OC 225698697 ZOCLLHCYNNTXMP-NSHDSACASA-N 292.379 3.418 0 50 CGAA CC(C)c1ccc(OCC(=O)N2CCCCC2)cc1 303491 GVDSNFVGBQSWAV-UHFFFAOYSA-N 261.365 3.201 0 50 CGAA C[C@H](O)[C@@H]1CCCN(Cc2cc(F)ccc2Cl)C1 225462245 TVDXQBIWMQYHGR-WDEREUQCSA-N 271.763 3.072 0 50 CGAA c1ccc(-c2nc(CN[C@@H]3CCCOC3)cs2)cc1 236604755 OOVLQECBPWDUES-CYBMUJFWSA-N 274.389 3.079 0 50 CGAA Oc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1 426548716 BOTPYZNJLOFRNX-UHFFFAOYSA-N 278.311 3.428 0 50 CGAA Cc1cccc(-n2c(C)nc3ccccc3c2=O)c1 130220 ACZZXQREKJMALJ-UHFFFAOYSA-N 250.301 3.003 0 50 CGAA C[C@@H](CCc1cccn1C)Nc1ncc(C2CC2)cn1 2325824325 YGAOKWCEKXKYJJ-LBPRGKRZSA-N 270.380 3.126 0 50 CGAA O=C1CCCc2c(cccc2-c2c[nH]c3nccc-3c2)N1 2325869318 IXPIZTVHZUODPW-UHFFFAOYSA-N 277.327 3.456 0 50 CGAA C[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@@H](C)[N@]12 1857795343 XZLNFPPKSCCWQA-WMTXDGDDSA-N 262.356 3.435 0 50 CGAA CCC[C@@H](Nc1ccccn1)n1nnc2ccccc21 85858 DXPVYAZABOAYNU-HNNXBMFYSA-N 267.336 3.237 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 142470 ASLRYCYVXDOGJM-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Cc1cc(-n2nc(C)cc2C)nc(-c2ccccc2)n1 209766 PTNUOYJHWJVRLY-UHFFFAOYSA-N 264.332 3.255 0 50 CGAA Cc1cccc(Cn2c(=O)sc3ccccc32)c1 216472 YIBALWCFGXQPNQ-UHFFFAOYSA-N 255.342 3.420 0 50 CGAA COc1ccc2nc(-c3ccccc3)n(C)c2c1OC 245019 PLQAFCXQLDLLOT-UHFFFAOYSA-N 268.316 3.258 0 50 CGAA O=C1C[C@@H](Sc2ccccc2)C(=O)N1c1ccccc1 276733 FILZZALMJXSZOK-CQSZACIVSA-N 283.352 3.111 0 50 CGAA Cc1cccc(C)c1NC(=O)Nc1ccc(CCO)cc1 399411 VPGPQWRUEPVFTH-UHFFFAOYSA-N 284.359 3.482 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 439277 NCKNWHZLMOYOHF-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA COc1cccc(C(=O)O)c1OCc1ccc(F)cc1 575365 FCTXQBRDRZFPFG-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)s1 2763588 HFUQMFCVKFSUHA-UHFFFAOYSA-N 275.329 3.080 0 50 CGAA O[C@@H](COc1ccc(-c2ccccc2)cc1)CN1CCCC1 4279607 IVSJAROWKRYGQL-GOSISDBHSA-N 297.398 3.189 0 50 CGAA COc1ccccc1Nc1cccc2nccnc12 6660734 PYWAHMGUJLXGOP-UHFFFAOYSA-N 251.289 3.382 0 50 CGAA O=C(Cc1ccccc1F)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 247874487 SIIBRWNMNXBZEI-LBKYZSNHSA-N 287.378 3.309 0 50 CGAA O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1 20357764 CMFMUUMHVQNJOH-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)NCc2cccc(C)c2)cc1 10448381 INFCCIYAXTVCQI-AWEZNQCLSA-N 299.370 3.087 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)[C@H](Cc2ccccc2)C1 26898615 UXRKAOUQKRGROB-CQSZACIVSA-N 289.375 3.055 0 50 CGAA COc1cc(C=O)c(Br)cc1Br 114420955 YNFYLBAXTVUPKS-UHFFFAOYSA-N 293.942 3.033 0 50 CGAA Cc1ccc(C(C)C)cc1OCCOCCn1ccnc1 22309865 APQDRBVNLPXUGS-UHFFFAOYSA-N 288.391 3.411 0 50 CGAA CC(=O)Nc1ccc(-c2cccc(CO)c2)c2cccnc12 32517937 XTRFLHCRHDVVHS-UHFFFAOYSA-N 292.338 3.353 0 50 CGAA CN(C[C@H](O)Cc1ccccc1)C[C@@H]1C[C@H]1c1ccccc1 433043315 IIHXSGHVOALMHW-ZCNNSNEGSA-N 295.426 3.326 0 50 CGAA COc1ccc(CN(C)C[C@@H]2CCCCO2)c(C)c1 215455747 JRURNLCFNZWASH-INIZCTEOSA-N 263.381 3.005 0 50 CGAA Cc1cccc(-n2c(-c3ccco3)n[nH]c2=S)c1 6533949 UJCJNUHKFKHZKD-UHFFFAOYSA-N 257.318 3.498 0 50 CGAA CC(=O)OC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)CCC[C@]12C 214466530 QFTXXRYXUTUXKT-CUBALJKWSA-N 266.381 3.361 0 50 CGAA COCc1ccc(C(=O)N2CC[C@H](Cc3ccccc3)C2)o1 128294256 HMGWQSCWZIYIIG-OAHLLOKOSA-N 299.370 3.131 0 50 CGAA COc1ccccc1-c1ccnc2nc(-c3ccco3)nn12 71376330 PFXMXDMMTATSSM-UHFFFAOYSA-N 292.298 3.060 0 50 CGAA Cc1ccccc1CCC(=O)NCc1noc2c1CCCC2 241961326 URMSSWNWMRFRFN-UHFFFAOYSA-N 298.386 3.111 0 50 CGAA Cc1nsc(N2CCC(CC(F)(F)F)CC2)n1 335087273 KPBYEPJZAXUCLQ-UHFFFAOYSA-N 265.304 3.015 0 50 CGAA Cc1cnc([C@H](C)N2CCC(C(F)(F)F)CC2)o1 335806152 CEKXYVFQFZJCGZ-VIFPVBQESA-N 262.275 3.318 0 50 CGAA Cc1nc(C)c(CN2C[C@H]3CCC[C@@H](C3)C2)s1 336690485 HAARZUJOTPUIKV-STQMWFEESA-N 250.411 3.382 0 50 CGAA CN(CCCOc1ccccc1Cl)CCc1cn[nH]c1 243956709 CCKGJXNQVZZTRJ-UHFFFAOYSA-N 293.798 3.007 0 50 CGAA C(=C/c1nnc([C@@H]2CCOC2)o1)\c1ccc2ccccc2n1 299741457 DYHVCOFOMFOHPB-SBDDDAINSA-N 293.326 3.292 0 50 CGAA CCn1ncc(C)c1NC(=O)Cc1ccc(Cl)cc1 618445618 WFNNAVUULUAPPI-UHFFFAOYSA-N 277.755 3.046 0 50 CGAA CCOC(C)(C)c1n[nH]c(Cc2cccc(Cl)c2)n1 823293629 GBXJNXPKCRAHLI-UHFFFAOYSA-N 279.771 3.321 0 50 CGAA CN(Cc1cnc2ccccc2c1)C(=O)C[C@@H]1CCCOC1 584890633 QBGJXLVSXLKLMU-AWEZNQCLSA-N 298.386 3.010 0 50 CGAA Cc1c(Br)cc(Br)c(N)c1F 585681216 VTOAVUNKPGMURN-UHFFFAOYSA-N 282.938 3.241 0 50 CGAA Cc1ccccc1OC[C@H]1CCCN(CCc2ncc[nH]2)C1 670462172 IIVSLXTUVQIOQD-INIZCTEOSA-N 299.418 3.052 0 50 CGAA c1ccc(-c2cccc(OC[C@H]3C[N@@]3C3CCC3)c2)nc1 1875380221 ITACQWLCHGPQPU-UZLBHIALSA-N 280.371 3.364 0 50 CGAA CCN(Cc1ccc(-c2ccccn2)cc1)[C@@H](C)CCO 952987080 JDVWCNXBUWWAGV-HNNXBMFYSA-N 284.403 3.341 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)CN2CCCCCC2)c(C)c1 952974763 BZJWYIGSPQCARB-MRXNPFEDSA-N 288.435 3.357 0 50 CGAA Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1 268139869 QNOQKNYTTJIAFL-UHFFFAOYSA-N 281.359 3.137 0 50 CGAA C[C@H]1CN(Cc2ccc3ccccc3c2)C[C@@H](C)O1 16513627 OLKWDDWGFDGSJI-OKILXGFUSA-N 255.361 3.449 0 50 CGAA COC(=O)c1cc(Br)ccc1OC(F)(F)F 38274439 RLAXIDPRPKZATK-UHFFFAOYSA-N 299.042 3.134 0 50 CGAA in-vitro Cc1ccc(CCNC[C@H](C)c2ccccc2)cn1 194449352 YELMBBMLJYGDSN-AWEZNQCLSA-N 254.377 3.326 0 50 CGAA Cc1nc(O)[nH]c1C(=O)N1CC(C)(C)C[C@H]1c1ccccc1 571344542 KDYGEDPDBHQMPU-ZDUSSCGKSA-N 299.374 3.037 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2C1 1800412264 WWKCJSCKOCARFU-PTEHBNRSSA-N 286.202 3.196 0 50 CGAA c1ccc2c(Cc3nnc4n3CCCCC4)c[nH]c2c1 1772815906 CJRSOLVWKKVBNK-UHFFFAOYSA-N 266.348 3.077 0 50 CGAA c1ccc(-c2noc3c2CN(Cc2ccoc2)CC3)cc1 12717297 KTGIRPSKXCBSBN-UHFFFAOYSA-N 280.327 3.493 0 50 CGAA Cc1cc(C)nc(NC(=O)COc2ccc3c(c2)CCC3)c1 13326027 JIJJFXUUMRSMBS-UHFFFAOYSA-N 296.370 3.205 0 50 CGAA O=S(=O)(Cc1ccc(F)cc1)NCCC1=CCCCC1 16579787 ZSYDHRXBNPJKDV-UHFFFAOYSA-N 297.395 3.136 0 50 CGAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1 2585854 ZPXVKCUGZBGIBW-LLVKDONJSA-N 299.754 3.381 0 50 CGAA in-vitro C[C@H]1C[C@@H](C)C[C@H](CNC(=O)NC[C@@H]2CCOC[C@@H]2C)C1 661175264 WVXCITBYLLROMC-NPJQDHAYSA-N 296.455 3.031 0 50 CGAA COc1cccc(CS[C@H](C)c2ncccn2)c1 585133140 WMTQJUSLMALAQK-LLVKDONJSA-N 260.362 3.480 0 50 CGAA Cc1ccc(Cl)c2ccc(N3CCC[C@H]3C(=O)O)nc12 263405805 KOPJEBYAWLBLPT-LBPRGKRZSA-N 290.750 3.250 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1[C@H]2Cc3ccccc3[C@H]21 858274845 FSNXMNXXQMPEHT-NWANDNLSSA-N 284.746 3.259 0 50 CGAA O=C(O)c1ccc(CN(Cc2ccoc2)C2CC2)s1 723738722 IYUSEHPHUYLJHJ-UHFFFAOYSA-N 277.345 3.204 0 50 CGAA Cc1ccc(OCc2nc3ccccc3n2C)cc1 794524 JLQZSRKABJMVTB-UHFFFAOYSA-N 252.317 3.461 0 50 CGAA CCOc1cccc([C@H]2CCC[C@H]2NCCCCO)c1 2325840459 AVVQCTRJGYMLBR-IAGOWNOFSA-N 277.408 3.084 0 50 CGAA CSc1ccccc1C(=O)NCCc1ccccc1 133756 CESCMZPJCXMQOJ-UHFFFAOYSA-N 271.385 3.381 0 50 CGAA Cc1ccc(C)c(NC(=S)NC(=O)c2ccco2)c1 170752 AJEUHLVESVDFLS-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA C[C@@H](NCC1OCc2ccccc2CO1)c1ccccc1 203094 KULBLLSSWZJGPL-CQSZACIVSA-N 283.371 3.410 0 50 CGAA Cc1nnc(NCc2nc3ccccc3[nH]2)c2ccccc12 238382 CLWHVEADEAXBGP-UHFFFAOYSA-N 289.342 3.427 0 50 CGAA O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1 239147 HPIVQSYLMYADQE-UHFFFAOYSA-N 275.373 3.014 0 50 CGAA Cc1ccccc1OCc1nc(-c2ccccn2)no1 376108 DNYVZIQBIVEKAG-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA COC[C@@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 388954 MANQLCARCHFMAP-SSDOTTSWSA-N 277.151 3.150 0 50 CGAA C1CCC(O[C@@H]2CO[C@H](OC3CCCCC3)CO2)CC1 390923 FQGWGBQRBWUELL-HZPDHXFCSA-N 284.396 3.384 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)c1 393584 HGOCUIVFSFVMKK-DYVFJYSZSA-N 289.375 3.461 0 50 CGAA CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1[C@H]2O 398688 CASGYINMONDDLS-OAHLLOKOSA-N 273.719 3.361 0 50 CGAA COc1ccc(NC(=O)Nc2ccccc2F)cc1 440172 UXPTVGFNUBMSQS-UHFFFAOYSA-N 260.268 3.478 0 50 CGAA CCOc1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 860246 OJSYLKCFJDBZKC-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA CCOC(=O)[C@@H]1CCCN(CC[C@H](C)c2ccccc2)C1 1226148 BDNVMTUHBXMNIJ-DOTOQJQBSA-N 289.419 3.455 0 50 CGAA CC(C)(C)OC(=O)N1CCC(C2CCC(N)CC2)CC1 2391763 OPQZFWVHLRUEIY-UHFFFAOYSA-N 282.428 3.151 0 50 CGAA COc1ccc(CCC(=O)NCc2cccs2)cc1 2757242 AHGOQCAAQRNYGI-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA Brc1ccccc1OCCCN1CCCC1 3106082 RGMOMNHQDYQJEH-UHFFFAOYSA-N 284.197 3.314 0 50 CGAA CC(C)CNC(=O)c1cc(-c2ccc(Cl)cc2)on1 3907682 MKKZCERICHNEKV-UHFFFAOYSA-N 278.739 3.381 0 50 CGAA C[C@@H](Oc1ccccc1)c1nc(-c2ccccn2)no1 4385447 DLEVXNPKMOSLAY-LLVKDONJSA-N 267.288 3.272 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)N1CCc2ccccc21 4832111 GSPVSAHWMKGOQV-CQSZACIVSA-N 281.355 3.352 0 50 CGAA COc1cc(C)ccc1OCCOc1ccccc1C=O 2983757 LWVFMXLPGITCPR-UHFFFAOYSA-N 286.327 3.274 0 50 CGAA CNC(=O)[C@](C)(Nc1ccc(C)cc1)c1ccccc1 55042277 GIYDMHBGHOZVAC-QGZVFWFLSA-N 268.360 3.068 0 50 CGAA CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CS1 100542898 NYNZWVCNZOWMGG-UHFFFAOYSA-N 277.418 3.052 0 50 CGAA Cc1nc(CN(C)Cc2cc(-c3cccs3)n[nH]2)co1 67773656 YJWNDLGXZPAIKR-UHFFFAOYSA-N 288.376 3.067 0 50 CGAA COc1cccc([C@@H](C)N2CC[C@@H](Cc3cnn(C)c3)C2)c1 229859283 SZOCMWIUYGXTKT-CABCVRRESA-N 299.418 3.054 0 50 CGAA NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 156231 FVOYDWBFLHIQSS-UHFFFAOYSA-N 254.664 3.014 0 50 CGAA C[C@@H](NC(C)(C)C)C(=O)c1cccc(Br)c1 33647595 GIDJZDYNVHMFAH-SECBINFHSA-N 284.197 3.408 0 50 CGAA in-vivo COc1ccc(F)c(CN(C)[C@H](C)c2ccon2)c1 216266049 BPXRHYBTOTWGQO-SNVBAGLBSA-N 264.300 3.015 0 50 CGAA CCc1ccc(NC(=O)[C@H](N)c2ccccc2)cc1CC 236932416 DTLFISADJFQYGQ-QGZVFWFLSA-N 282.387 3.450 0 50 CGAA O=C(c1ccc2[nH]c(=O)[nH]c2c1)C12CC3CC(CC(C3)C1)C2 314139611 PDYVQKAQSKMXSE-UHFFFAOYSA-N 296.370 3.255 0 50 CGAA Cc1ccc([C@H](C)NC(=O)Cc2cccs2)cc1 45363885 RISDWXJMRNKSCS-LBPRGKRZSA-N 259.374 3.476 0 50 CGAA CC(C)c1nc(Cc2ccc(F)cc2Cl)n(C)n1 95362507 IWCHZQRNDWLBLC-UHFFFAOYSA-N 267.735 3.322 0 50 CGAA Clc1ccc2sc(CN3CCOCC3)cc2c1 230138450 KVWOOPDDKPQQIQ-UHFFFAOYSA-N 267.781 3.387 0 50 CGAA CCCSC(=S)S[C@@](C)(C#N)CCC(=O)O 144766403 OJOMERYMNGUPLQ-SNVBAGLBSA-N 277.436 3.295 0 50 CGAA CC(C)c1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96130488 PQWCKXRHPSTNTG-CYBMUJFWSA-N 258.321 3.364 0 50 CGAA COc1ccc(Br)c(OC(F)F)c1 238431928 AFIACGHIYOAPBI-UHFFFAOYSA-N 253.042 3.059 0 50 CGAA C/C=C/CC(=O)N1CCC[C@H](c2nccn2CCCC)C1 95359801 FLHFPUFFBTZYGR-UJAVWCLSSA-N 289.423 3.355 0 50 CGAA C[C@@]1(c2nnc([C@@H]3CCOC3)o2)CCCc2ccccc21 299745027 QURILUXKCGHWEX-CXAGYDPISA-N 284.359 3.216 0 50 CGAA COC(=O)c1cc2c(C)c(Br)ccc2[nH]1 260949669 PARDMGFWAOBPHH-UHFFFAOYSA-N 268.110 3.025 0 50 CGAA Cc1cc(C)n2c(=O)c(CC(C)C)c(Cl)nc2c1 725244073 DKIROWJALIBNPR-UHFFFAOYSA-N 264.756 3.163 0 50 CGAA c1ccc2c(c1)CC(n1ncnc1C1CCCC1)C2 584892047 XNCNTLZMYWWVEH-UHFFFAOYSA-N 253.349 3.276 0 50 CGAA CC/C(C)=C/CCN1CCC[C@H](c2cc(O)ncn2)C1 670457960 GNYIJXMBAGOOMV-BLXFFLACSA-N 275.396 3.108 0 50 CGAA C=CC(=O)N1CCCCC[C@@H]1C[C@H](O)c1ccccc1 1875375217 VMRSBMSNEWFTDE-CVEARBPZSA-N 273.376 3.067 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)CN1C[C@H]1CCCCO1 245406573 XUXSMRDLORYVNB-OIISXLGYSA-N 275.392 3.018 0 50 CGAA Cc1cnn(CCc2nc([C@H]3CCCCC3(F)F)no2)c1 1775998428 DEDNYAAKKBARGS-LLVKDONJSA-N 296.321 3.110 0 50 CGAA CC(C)[C@H]1CN(c2nc3ccccc3s2)C[C@@H]1N(C)C 1565510517 XKAQVTBCCHFRTC-OCCSQVGLSA-N 289.448 3.319 0 50 CGAA Cc1c(-c2ccccc2)[nH]c(SCc2ccon2)nc1=O 170596983 KKYFUWDNRSBUEY-UHFFFAOYSA-N 299.355 3.026 0 50 CGAA CN(c1ncnc2c1ncn2C)[C@H]1CCC[C@@H]1C(C)(C)C 642300768 NYYXPSYNCYQSLN-RYUDHWBXSA-N 287.411 3.014 0 50 CGAA CSc1ncccc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1 1074582622 JJDNLYGDTUQKJU-QWHCGFSZSA-N 288.416 3.232 0 50 CGAA CCN(CC)C(=O)N1CC(c2ccc(Cl)cc2)C1 565697795 FUZIIZJQSKOKQL-UHFFFAOYSA-N 266.772 3.201 0 50 CGAA CCc1nccn1C[C@H](C)NCCn1ccc2ccccc21 1506429674 SVXASPWVFUBTOE-HNNXBMFYSA-N 296.418 3.079 0 50 CGAA Cc1ccc(CN(C(=O)c2cc[nH]c2)C2CC2)s1 1506397482 SBBNMASZTUJCRX-UHFFFAOYSA-N 260.362 3.189 0 50 CGAA C[C@@H](CN1CCCCCC1)NCCCc1ccccc1 1506420161 WNPOZNRNQJTDAX-KRWDZBQOSA-N 274.452 3.473 0 50 CGAA COc1cccc(C=O)c1OC(=O)c1cccc(Cl)c1 858956 SBYBQYXTSADTKD-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA Oc1cccc(-c2nccn2-c2ccc3c(c2)COC3)c1 1772815191 YUFRCVOURLORBV-UHFFFAOYSA-N 278.311 3.275 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Br)cc2C)no1 13325672 NOZIOCOCVFVVHN-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA COc1cccc(/C=C/C(=O)Nc2ccccc2)c1OC 3481056 CBDZMBSJZLZFEH-VAWYXSNFSA-N 283.327 3.356 0 50 CGAA O=C(NC[C@H]1C[C@@H]1c1ccccc1)N[C@H]1C[C@@H]1c1ccco1 1857528632 ALFIOHKWXYRSEZ-WCVJEAGWSA-N 296.370 3.238 0 50 CGAA COCC[C@@H](N[C@@H](C)c1cn[nH]c1)c1ccc(Cl)cc1 253416095 YJDRNERRBSNJDE-XHDPSFHLSA-N 293.798 3.492 0 50 CGAA O=C(C[C@@H]1CC=CCC1)Nc1nccc2cc[nH]c12 827137553 ZDCSDHKSJUYFFX-LLVKDONJSA-N 255.321 3.248 0 50 CGAA Cc1cnc(C(=O)Nc2cccc3c2OCCCO3)c(C)c1 829616608 MGAWPOASUFBDGY-UHFFFAOYSA-N 298.342 3.112 0 50 CGAA CN[C@@H](C)c1cn(-c2ccccc2-c2ccccc2)nn1 2325840742 NXJOMYJLOKPCRV-ZDUSSCGKSA-N 278.359 3.215 0 50 CGAA O=S(=O)(c1cccc(Cl)c1Cl)N1CCCCC1 63164 BDWQNWHYBAQWCN-UHFFFAOYSA-N 294.203 3.168 0 50 CGAA COc1cccc(CNCc2c(F)cccc2F)c1OC 172200 JFNHGSCEMGZONX-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA COc1ccc([C@@H](CN)c2c[nH]c3ccccc23)cc1 271631 IUZLJHFEVNYLAW-OAHLLOKOSA-N 266.344 3.267 0 50 CGAA biogenic Cc1ccccc1NC(=O)[C@@H]1CC(Cl)=CC[C@H]1C(=O)O 308391 HBLFJQTWODVYNC-VXGBXAGGSA-N 293.750 3.167 0 50 CGAA COc1ccccc1NC(=O)CCOc1cccc(C)c1 463293 NSEKGKJDYZFCCM-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA Cn1cc(CNC(=O)Nc2cccc(Cl)c2Cl)cn1 611508 FKQWDPQRWZSQBN-UHFFFAOYSA-N 299.161 3.049 0 50 CGAA CCN(CC)C(=O)[C@@H]1CCCN(C2CCCCCC2)C1 756992 VMFDHRPIECHQIL-OAHLLOKOSA-N 280.456 3.290 0 50 CGAA CCCC[C@H](CC)CNS(=O)(=O)c1ccccc1 2748249 ACSJOJBMNBXQTG-ZDUSSCGKSA-N 269.410 3.181 0 50 CGAA Cc1ccc(CN2C(=O)C(=O)c3ccccc32)c(C)c1 2840387 UGSBJLDUKBYYBI-UHFFFAOYSA-N 265.312 3.033 0 50 CGAA Cn1c(S)nnc1CSc1nc2ccccc2s1 3886326 KVNBVHCJAUXKPJ-UHFFFAOYSA-N 294.430 3.006 0 50 CGAA CCCc1cc(C(=O)Nc2ccc(CC)cc2)no1 3908947 OBLAVOIBWBUNTR-UHFFFAOYSA-N 258.321 3.442 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@H]2CCCC[C@H]2C)cc1 3961786 BJJSFTWTEMKGGM-MZKQWIHFSA-N 273.376 3.403 0 50 CGAA Cc1cc(O[C@H](C)C(=O)NCc2ccco2)ccc1Cl 4841307 LRGQHALEXAKJLG-LLVKDONJSA-N 293.750 3.325 0 50 CGAA CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 6730086 OPQLATJHCGRIMT-UHFFFAOYSA-N 291.372 3.167 0 50 CGAA CCn1ccc(C(=O)Nc2cccc(Cl)c2C)n1 6731838 RGLNJMRMNNHUJV-UHFFFAOYSA-N 263.728 3.117 0 50 CGAA CCc1onc(C)c1NC(=O)c1cc(O)ccc1Cl 225707400 YHIGCLWNRIALAP-UHFFFAOYSA-N 280.711 3.157 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101983919 NTEHHZUWAPHNMS-ORIJERBGSA-N 273.376 3.067 0 50 CGAA Cc1ccc([C@]23CCC(=O)N2Cc2ccccc2N3)cc1 9937104 QYPPFUAEHNHNOV-SFHVURJKSA-N 278.355 3.396 0 50 CGAA NC(=O)[C@@H](c1ccccc1)N1CCC[C@H]1c1ccsc1 247754077 UZFZUXBOOWTFJR-LSDHHAIUSA-N 286.400 3.112 0 50 CGAA CC(C)CNC(=O)N1CCC[C@@H]1c1cc(C(C)C)on1 35511429 OGPPKZLPAOCRAH-CYBMUJFWSA-N 279.384 3.301 0 50 CGAA C=Cc1cccc(CN2CCC[C@H](CCNC(C)=O)C2)c1 67541931 SFKSDMLXVFOLPO-QGZVFWFLSA-N 286.419 3.068 0 50 CGAA O=C(Nc1ccccc1)[C@]1(c2ccccc2)CC[C@H](O)C1 759384 TUYSWIGQQQNELK-FUHWJXTLSA-N 281.355 3.108 0 50 CGAA CN(C)Cc1ccc([C@H]2CCCCN2Cc2ncc[nH]2)cc1 65385493 BAPSQPFFIJZIKY-QGZVFWFLSA-N 298.434 3.199 0 50 CGAA c1ccc(-c2cccc(-n3ccnc3-c3c[nH]cn3)c2)nc1 77339867 UAJBMDFMIKSSIG-UHFFFAOYSA-N 287.326 3.324 0 50 CGAA Cc1ccc(Cl)c(-c2ccc(CS(C)(=O)=O)cn2)c1 215171754 IOMVRLYEEDDOBE-UHFFFAOYSA-N 295.791 3.255 0 50 CGAA Cc1nc2c(OCc3ncnn3C(C)(C)C)cccc2o1 284078163 KJQKSFLPJHIILR-UHFFFAOYSA-N 286.335 3.062 0 50 CGAA C[C@@H](c1ccc(-c2ncc(F)cn2)cc1)N1CCCC1 426719826 IHDLJEBUILNDKB-LBPRGKRZSA-N 271.339 3.440 0 50 CGAA Cc1noc(C)c1[C@H]1CCCN1Cc1cccc2nonc12 97578565 FAEPHHHELWAJDN-CQSZACIVSA-N 298.346 3.165 0 50 CGAA Cc1[nH]c(SCc2cncn2C)nc1Cc1ccccc1 267194906 PLJWUJVKPVYKTQ-UHFFFAOYSA-N 298.415 3.335 0 50 CGAA CC[C@@H]1CN(C(=O)[C@H]2CCOC2)CC[C@@H]1c1ccccc1 245430760 NSFJBMMIKYILNG-PVAVHDDUSA-N 287.403 3.065 0 50 CGAA CCCn1cc(CN2CCC(CSC)CC2)c(C)n1 244719224 LZEJPZGZKHZNDO-UHFFFAOYSA-N 281.469 3.177 0 50 CGAA c1ccc(C[C@H](NCCn2cncn2)C2CCCCC2)cc1 358100819 QKTGSMZVFWPOMR-SFHVURJKSA-N 298.434 3.059 0 50 CGAA Cc1cccc([C@H]2CCCN(C(=O)Nc3cnn(C)c3)C2)c1 299776598 DILKUEQJMHCQPM-HNNXBMFYSA-N 298.390 3.140 0 50 CGAA Cc1cc(-c2ccc([C@@H]3OCCN[C@H]3C)cc2)ccn1 863695267 ZYGQCKBGSJSYHU-SUMWQHHRSA-N 268.360 3.106 0 50 CGAA C[C@@H](N[C@H](C)c1cnc[nH]1)c1ccc(-n2cccn2)c(F)c1 1875285127 CZBDJSFOKGARBD-VXGBXAGGSA-N 299.353 3.146 0 50 CGAA c1ccc(C[N@]2C[C@H]2COc2ccc3c(c2)COCC3)cc1 1875379842 YCZNOHWUKRDLCW-AZUAARDMSA-N 295.382 3.023 0 50 CGAA CC(=O)N1CCCC[C@]1(c1ccccc1)C(F)(F)F 1775998270 UKFBTCJMLZTIOR-ZDUSSCGKSA-N 271.282 3.477 0 50 CGAA c1nc2cc(-c3noc(C4CCCC4)n3)ccc2[nH]1 273857603 JFZYHPLSEMZTLT-UHFFFAOYSA-N 254.293 3.271 0 50 CGAA Cc1cc(C(F)(F)F)ccc1CN[C@H](C(=O)O)C(C)C 170090828 ATKMHAMHYLBBFE-LBPRGKRZSA-N 289.297 3.213 0 50 CGAA O=C(N=c1cc[nH]cc1)[C@H]1CCC[C@H]1Cc1ccccc1 665532380 ILHPBMRHMPHKBM-RDJZCZTQSA-N 280.371 3.101 0 50 CGAA Cc1nc2cc(-c3c(C)nn(CCN)c3C)ccc2s1 1875243742 VARJQCXDNPDBEP-UHFFFAOYSA-N 286.404 3.044 0 50 CGAA Cc1cc(CN(C)C[C@H]2CCOC(C)(C)C2)ccn1 215687187 IGUWCMIRPNCSNX-HNNXBMFYSA-N 262.397 3.027 0 50 CGAA Clc1ccc(Cl)c(OCCN2CCCC2)c1 5024235 WFAJSRLAIMTPDY-UHFFFAOYSA-N 260.164 3.468 0 50 CGAA Cc1ccccc1CNC(=O)COc1ccccc1Cl 5089868 JLNYQBSBCOUGHP-UHFFFAOYSA-N 289.762 3.344 0 50 CGAA CCCCSc1nc(C)c(CC(C)C)c(=O)[nH]1 16400951 ICNJNWADHIBSRF-UHFFFAOYSA-N 254.399 3.169 0 50 CGAA Nc1cc([C@H](O)c2ccccc2)ccc1N1CCCCC1 16648524 OEDMKUZDWPYOPV-GOSISDBHSA-N 282.387 3.341 0 50 CGAA COc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1 19688766 LACQLKYZMSEMTM-QGZVFWFLSA-N 278.355 3.412 0 50 CGAA biogenic O=C(Cc1ccn[nH]1)N[C@H](CC1CCCC1)c1ccccc1 154261316 QZTVSTIHRCTJLO-QGZVFWFLSA-N 297.402 3.390 0 50 CGAA FC(F)c1cc(Oc2ccc3c[nH]nc3c2)ncn1 1651600200 RTKPUAUEZRDBKD-UHFFFAOYSA-N 262.219 3.083 0 50 CGAA Cc1cc(N[C@H](C)c2cc(CO)on2)ccc1Cl 926672441 SYRFXXIQDSILCH-SECBINFHSA-N 266.728 3.302 0 50 CGAA Fc1ccc(C2CC2)c(-c2ccc3nncn3c2)c1 2325824782 PYRVNLHVDQXQGV-UHFFFAOYSA-N 253.280 3.413 0 50 CGAA Cc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1 112334 BXAYRWXOLJKSPW-UHFFFAOYSA-N 260.186 3.458 0 50 CGAA Cc1ccnc(NS(=O)(=O)c2ccc(C)c(C)c2C)c1 310864 AZIDYKPDXCORDN-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA O=C(Cc1cccs1)NC1C2CC3CC(C2)CC1C3 311638 VWZVJQBPDWZJPV-UHFFFAOYSA-N 275.417 3.232 0 50 CGAA COc1cc(C)c(C(=O)O)cc1OCc1ccccc1 393481 YOLDMYUUZLLBDR-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA O=C(Cc1cccs1)N[C@@H]1CCCc2ccccc21 414159 BZQFOWXNJGNBGG-OAHLLOKOSA-N 271.385 3.484 0 50 CGAA S=C(NCc1ccncc1)Nc1ccc(Cl)cc1 452585 CHVHGDZRWAXGSS-UHFFFAOYSA-N 277.780 3.222 0 50 CGAA Cc1ccccc1CSc1nnc(-c2cccnc2)n1C 530052 TYKWWZYFTKKMMJ-UHFFFAOYSA-N 296.399 3.478 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)cc1C 1067548 PHRCACXABFRXCW-WFASDCNBSA-N 281.421 3.160 0 50 CGAA CCN(C(=O)Cc1ccc(OC)cc1)c1ccccc1 1227569 CISHLHNISBFTGU-UHFFFAOYSA-N 269.344 3.291 0 50 CGAA CCCSc1nnc2c(n1)[nH]c1c(C)cccc12 2897152 XWKONFNITNZGOI-UHFFFAOYSA-N 258.350 3.317 0 50 CGAA CCC(=O)Nc1cc(C)c(O)c(-c2nc3ncccc3o2)c1 8583729 NAEPLUFLHUBXCF-UHFFFAOYSA-N 297.314 3.252 0 50 CGAA Fc1ccc(CC2CN(c3ncncc3Cl)C2)cc1F 344936187 FGXKBKIFZPVRQP-UHFFFAOYSA-N 295.720 3.087 0 50 CGAA Oc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1 22779584 QMDKUPCGRHULQN-UHFFFAOYSA-N 278.355 3.432 0 50 CGAA CCc1n[nH]c2c1[C@H](c1ccc(F)cc1Cl)CC(=O)N2 67821521 IIYSIBZZSFFSOE-VIFPVBQESA-N 293.729 3.239 0 50 CGAA CSc1ncc(Cc2ccc(OC(C)C)cc2)c(N)n1 22064438 JNYRCZXJPKYVDB-UHFFFAOYSA-N 289.404 3.159 0 50 CGAA CC1(C)CCc2sc(NC(=O)NCC(F)(F)F)nc21 331473147 WJMJBYZWPNQAAE-UHFFFAOYSA-N 293.314 3.051 0 50 CGAA C[C@H](c1ccccc1)N1CC[C@@H](NCc2cccnc2)C1 229315879 LREUFWQPTRHVSA-CRAIPNDOSA-N 281.403 3.007 0 50 CGAA c1cc(-c2nc3c(cnn3C3CCCCC3)[nH]2)ccn1 20542665 YAHLPANJFBAJKN-UHFFFAOYSA-N 267.336 3.327 0 50 CGAA c1ccc2c(c1)CC[C@@H](NCc1ccc3c(c1)OCO3)C2 23282802 GAWVJKQEDCTMFN-MRXNPFEDSA-N 281.355 3.062 0 50 CGAA Cc1noc2nc(C3CC3)cc(-c3nc(C4CC4)n[nH]3)c12 65453945 XPNZLYLDXGDKHY-UHFFFAOYSA-N 281.319 3.071 0 50 CGAA COc1cccc([C@H]2C[C@H](C)CN2Cc2cnn(C)c2)c1 328587290 VYHBPWSGRZIAMS-SUMWQHHRSA-N 285.391 3.012 0 50 CGAA CC(=O)N(C)N1c2ccccc2CCc2ccccc21 213401 CUOFQDKBXWQUKA-UHFFFAOYSA-N 266.344 3.317 0 50 CGAA biogenic COc1ccc(NC(=O)N/C=C/c2ccccc2)cc1 1388853 PRCPVKZCFOBMFO-VAWYXSNFSA-N 268.316 3.488 0 50 CGAA Cc1cccnc1Cn1ccnc1C1CCN(C(C)C)CC1 71751982 XMJURXJJLYSNQW-UHFFFAOYSA-N 298.434 3.223 0 50 CGAA C[C@H](Nc1ccc2cc[nH]c2n1)c1nncn1C1CCCC1 72137087 HEGSVCAVERRWDU-NSHDSACASA-N 296.378 3.443 0 50 CGAA C[C@@H](CCN1CCC[C@@H](c2nc[nH]n2)C1)c1ccccc1 377078955 BDVMJFFZVSMISA-GOEBONIOSA-N 284.407 3.178 0 50 CGAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc2c(c1)OCO2 71282934 ZJJQMFSUSWCKGZ-LLVKDONJSA-N 299.330 3.316 0 50 CGAA CC(C)Nc1cccc(CN2CCSCC2)c1 133038877 FVZMSKXMLRBXDK-UHFFFAOYSA-N 250.411 3.056 0 50 CGAA CCCOc1ccc(NC(=O)COCC)cc1Cl 70263491 JUNMEVFTBIAVEZ-UHFFFAOYSA-N 271.744 3.104 0 50 CGAA Ic1cccc(N2CCCCC2)c1 133313337 LGZRYKBLSRMSCJ-UHFFFAOYSA-N 287.144 3.282 0 50 CGAA O=C(O)[C@@H]1Sc2ccccc2N=C1c1ccccc1 40354839 WIFDWIFDEAHTNP-CQSZACIVSA-N 269.325 3.366 0 50 CGAA CN(C(=O)c1cccn1C)[C@@H]1CCCc2ccccc21 91873425 PBALCZNGLCAULY-OAHLLOKOSA-N 268.360 3.175 0 50 CGAA Cc1ccc(C)n1CC(=O)Nc1cccc2ncccc12 252507394 WJSAXEASWFJZKL-UHFFFAOYSA-N 279.343 3.292 0 50 CGAA O=C(NCC[C@H](O)c1ccccc1)OCc1ccccc1 261508407 SBXWWLKCTKHLKV-INIZCTEOSA-N 285.343 3.037 0 50 CGAA CN(Cc1nccn1C)C[C@@]1(c2ccccc2)CC1(C)C 670458303 LRJKEMKTMQWFPY-GOSISDBHSA-N 283.419 3.220 0 50 CGAA O=Cc1c[nH]c2cc(C(=O)N[C@H]3CCCC34CC4)ccc12 869752088 UADWUCZRMFOBLH-HNNXBMFYSA-N 282.343 3.043 0 50 CGAA O=C(Nc1cnc2c(c1)CCC2)[C@@]12CCCC[C@@H]1C2 1875269504 JRBWHZDIEWKVES-MLGOLLRUSA-N 256.349 3.089 0 50 CGAA Cc1cc(CN2C[C@@H](c3ccc(F)cc3)C[C@@H]2C)n[nH]1 1319712018 OHQFTKXXKWTLGN-JSGCOSHPSA-N 273.355 3.235 0 50 CGAA Fc1cccc(Cc2nc([C@H]3CCOC3)cs2)c1 273818854 CFDNZQMCWWQHQW-NSHDSACASA-N 263.337 3.377 0 50 CGAA C[C@@H]1CCCC[C@H]1OCC(=O)N(C)CC1CCCC1 170626364 PNEWNMQZJCAGIW-UKRRQHHQSA-N 267.413 3.230 0 50 CGAA CN(c1cc(-c2ccccc2)nc2ncnn12)[C@H]1CC1(C)C 170615825 YYPNUWQWDCLWCS-AWEZNQCLSA-N 293.374 3.026 0 50 CGAA O=C(Nc1ccccc1F)NC1(C(F)(F)F)CCC1 585079566 YTGNPUAUSVZALH-UHFFFAOYSA-N 276.233 3.432 0 50 CGAA CC(C)(C)c1cc(=O)n(Cc2ccc3ncccc3c2)cn1 585084828 RSJDDEJBORXTLQ-UHFFFAOYSA-N 293.370 3.137 0 50 CGAA COc1cc(NCc2cncs2)ccc1Cl 193682514 UHUABZDKJSEBAD-UHFFFAOYSA-N 254.742 3.417 0 50 CGAA Cc1conc1Cc1noc([C@H](C)c2cccs2)n1 1616041265 MXPZWMLHYUVJIW-SECBINFHSA-N 275.333 3.170 0 50 CGAA Cc1nc(CCCNc2ncnc3cc[nH]c23)sc1C 1772817272 ASXAQEIRAACBLK-UHFFFAOYSA-N 287.392 3.076 0 50 CGAA CCc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1 5673794 DZTZTAOUDDQJOS-UHFFFAOYSA-N 283.371 3.230 0 50 CGAA CCCCOc1ccc(Br)cc1CO 2876740 HUBPVKDHWIHMRU-UHFFFAOYSA-N 259.143 3.120 0 50 CGAA in-vitro CCOc1ccccc1NC(=O)[C@H]1Cc2ccccc21 353658044 MMVBYQQULNQARF-AWEZNQCLSA-N 267.328 3.364 0 50 CGAA CN(Cc1cccc(O)n1)[C@H]1CCc2c(F)cccc21 1646330332 OSMDBUGZIBCCQS-HNNXBMFYSA-N 272.323 3.046 0 50 CGAA C=CC(=O)N1CCC[C@H](c2nc(C(F)(F)F)cs2)C1 848979099 BSBHIZXGGAPJBU-QMMMGPOBSA-N 290.310 3.054 0 50 CGAA CC[C@@H](C)c1ccc(OCCNCCCOC)cc1 3000475 HXRCCKYLNBUNHL-CQSZACIVSA-N 265.397 3.205 0 50 CGAA O=C(NCCCOC1CCCC1)Nc1ccccc1 57774693 NDMMDOPSMGADLL-UHFFFAOYSA-N 262.353 3.157 0 50 CGAA Cc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1 2745315 BFLTUFRMUIZEIG-UHFFFAOYSA-N 295.791 3.127 0 50 CGAA COc1ncc(-c2cnc3c(F)cc(C)cc3c2)cn1 2325827523 IQUDRMPNCXQPDY-UHFFFAOYSA-N 269.279 3.148 0 50 CGAA O[C@]12CCCC[C@H]1[C@@H](c1c(F)cccc1Cl)NCC2 248241 VRKYTJBOOFTEQT-LKTVYLICSA-N 283.774 3.435 0 50 CGAA COc1cc2ccccc2cc1C(=O)Nc1ccccn1 266746 FJHFLVQYMIABLJ-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA Cc1ccn2cc(C)[n+](Cc3cccc(F)c3)c2c1 281311 NDHRTPFBRMANPA-UHFFFAOYSA-N 255.316 3.031 0 50 CGAA Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)cc1 291891 JFEKPMKGHSALHL-UHFFFAOYSA-N 279.347 3.331 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(C)cc2C)nc1 364803 BFYIGFXQOIWRBW-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA Oc1ccc(-c2n[nH]cc2Oc2ccccc2F)c(O)c1 390696 IMLSTCIVHFFUEH-UHFFFAOYSA-N 286.262 3.419 0 50 CGAA C[C@H](CCc1ccccc1)NC(=O)c1ccccc1 406298 YLCIQNSBPFTAIV-CQSZACIVSA-N 253.345 3.438 0 50 CGAA Cc1cccc(NC(=S)NC(=O)C2CCCCC2)c1 567087 ASTGFLJGIHOCBJ-UHFFFAOYSA-N 276.405 3.388 0 50 CGAA CCCCOc1ccc2c3c(c(=O)oc2c1)CCC3 1801079 DEUXGJNDSRWBKB-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA CSc1ccc(CN2CCN(c3ccccn3)CC2)cc1 2490849 UDHONQCPPVKHCH-UHFFFAOYSA-N 299.443 3.126 0 50 CGAA c1cn(CCCCOc2ccc3c(c2)CCC3)cn1 4841369 LUEZQEGWXUNVME-UHFFFAOYSA-N 256.349 3.231 0 50 CGAA CC(C)(C)c1ccc(CCC(=O)NC[C@H]2CCCO2)cc1 10362072 TULPVRCHCYBUNN-MRXNPFEDSA-N 289.419 3.212 0 50 CGAA Fc1ccc(-c2nc3c4ccccc4nc(S)n3n2)cc1 9050305 WFFZQUVDUTYPQO-UHFFFAOYSA-N 296.330 3.372 0 50 CGAA Cc1cccc(OCC(=O)Nc2cccc(O)c2)c1C 9814486 FCXLRLZJMHLRFO-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c(C)c1 100641359 BBXMTKCKPIFHJE-ATZCPQFDSA-N 281.355 3.005 0 50 CGAA COCCN1C(=O)c2ccccc2N[C@H]1c1cccc(C)c1 55472180 WIWQZLUAJKGNKJ-QGZVFWFLSA-N 296.370 3.208 0 50 CGAA O=C(O)c1nn(CC2CCCCC2)c2ccccc12 62810338 DVXHKIOGZJHOPD-UHFFFAOYSA-N 258.321 3.315 0 50 CGAA in-vitro OC[C@H]1CCCN1Cc1cccc(OCc2ccccc2)c1 23280642 HEVGFXXEGDLDCR-GOSISDBHSA-N 297.398 3.222 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cnc2n1CCCC2 67907891 YNDQYTCKRSXBDY-CQSZACIVSA-N 299.374 3.016 0 50 CGAA Cc1cccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c1C 21806789 UTVPHTCMTHDLLB-UHFFFAOYSA-N 297.280 3.308 0 50 CGAA O=Cc1ccn(-c2ccc(Br)cc2)c1 1396189 UTEHCFNYFDUHDJ-UHFFFAOYSA-N 250.095 3.052 0 50 CGAA Cc1cc(C)n(C(=O)CC(Cl)=C(Cl)Cl)n1 4653700 MNUMEEXPXCXIDJ-UHFFFAOYSA-N 267.543 3.416 0 50 CGAA C[C@@H](COCc1ccccc1)Nc1ccnc(C2CC2)n1 172781697 ZMQJTJASEOJLPL-ZDUSSCGKSA-N 283.375 3.371 0 50 CGAA CCc1ccc(CCSc2nc3cncnc3[nH]2)cc1 358840752 JSHPICULIPLLCC-UHFFFAOYSA-N 284.388 3.250 0 50 CGAA O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(-c2cc[nH]n2)cc1 77344160 BKALFHWQGIUKTD-NUTKFTJISA-N 295.386 3.385 0 50 CGAA O=C(Cc1cccnc1)NC1(c2cccc(Cl)c2)CC1 76934222 JUUDGRZHQSVTSJ-UHFFFAOYSA-N 286.762 3.083 0 50 CGAA CCCO[C@H]1CCCN(Cc2ccc(F)c(OC)c2)C1 216121348 MPISRMZQXBKXDA-AWEZNQCLSA-N 281.371 3.225 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@H](Cc2cnn(C)c2)C1 367466902 DLSXMBKLWCNFFI-GANRHZMWSA-N 295.430 3.388 0 50 CGAA CCc1ocnc1C(=O)N1C[C@@H](C)Cc2ccccc21 334427745 RXEIDBOHFOSBOR-NSHDSACASA-N 270.332 3.076 0 50 CGAA CC(=O)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1 77338700 SYPHAADODHOACV-UHFFFAOYSA-N 287.281 3.095 0 50 CGAA CC[C@H](NC(=O)c1sccc1Cl)C1CCOCC1 241287122 LKCIIUTXYNLXCX-NSHDSACASA-N 287.812 3.337 0 50 CGAA CN(C(=O)N=c1cc[nH]cc1)[C@@H]1CCC[C@@H]1c1ccccc1 459469861 VHKJICPMIKPRNR-IAGOWNOFSA-N 295.386 3.304 0 50 CGAA OC1=N[C@@H](C2CC2)[C@H](Nc2ncc(Cl)cc2F)CC1 329219753 SRZBMPSRPNJOCA-PWSUYJOCSA-N 283.734 3.184 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)N[C@H]1C[C@H]2CC[C@H]1C2 225271341 NFOAQAZCQBYQNX-CHIMOYNISA-N 281.758 3.326 0 50 CGAA CCOc1ccc([C@H](C)NC(=O)CC)cc1OCC 49940317 DFGKIIQMLJZXJC-NSHDSACASA-N 265.353 3.071 0 50 CGAA Nc1c(C2Nc3ccccc3N2)sc2ncccc12 220967061 IQOYAWTTYBRXME-UHFFFAOYSA-N 268.345 3.415 0 50 CGAA CCn1nc(CCc2ccccc2)nc1-c1oc(C)nc1C 96163993 CMGASSPTRXSCNL-UHFFFAOYSA-N 296.374 3.355 0 50 CGAA FC1(F)CCN(C[C@H]2CCOc3ccccc3C2)CC1 95518171 ZIRNFGZRKHOESK-ZDUSSCGKSA-N 281.346 3.359 0 50 CGAA COC[C@]1(C)CCN(c2ncc(C(F)(F)F)s2)C1 294845880 AMHUQVMOGRLAHJ-SNVBAGLBSA-N 280.315 3.025 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CNC(C)(C)C 245232376 URMJPEDTGXJUMD-QKPAOTATSA-N 285.472 3.213 0 50 CGAA C[C@](O)(c1ccccc1)c1cccnc1Br 242547863 KWVVOIWEJQETGQ-ZDUSSCGKSA-N 278.149 3.100 0 50 CGAA CCOC(=O)Cc1c(F)cc(Cl)cc1Cl 263624902 VAZGXYLCIPWMMW-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA Cc1ccc([C@H](C)n2cnc3c(C)csc3c2=O)cn1 584903532 LSZNHAOXKSWPOI-NSHDSACASA-N 285.372 3.079 0 50 CGAA Oc1nc(CN2CCC[C@H]3CCCC[C@H]32)nc2ccccc12 685939501 VGKOIFXVVWYIKY-CZUORRHYSA-N 297.402 3.490 0 50 CGAA c1ccc(CN2C[C@H]3CC[C@@H](NCc4ccco4)[C@H]3C2)cc1 872016681 MLXYJCGYSJDYQN-NZSAHSFTSA-N 296.414 3.280 0 50 CGAA COc1ccc2nccc(N3CCC[C@H]4C[C@@H]43)c2c1 1875328333 LTACRYJEQPFZGA-ZBEGNZNMSA-N 254.333 3.232 0 50 CGAA O=C(C1C[C@@H]2CCC[C@H]2C1)N1CCCC[C@@H]1c1cncnc1 1875318665 KXWACANJJBIVHA-GRDNDAEWSA-N 299.418 3.357 0 50 CGAA FC(F)(F)c1cccnc1-c1nnc([C@@H]2CCCOC2)o1 886035370 URAREMQHYIYLDU-MRVPVSSYSA-N 299.252 3.044 0 50 CGAA Cc1ccc(CN[C@@H](C)Cc2ccccc2O)nc1C 1776005824 KAXPYORQFNDPQP-ZDUSSCGKSA-N 270.376 3.125 0 50 CGAA CC[C@@H](Cc1ccccc1)c1nc(-c2nccn2C)no1 546443490 KTAKQCZEAGKDSI-ZDUSSCGKSA-N 282.347 3.206 0 50 CGAA CCc1ccc([C@@H](C)Nc2ccc3c(c2)oc(=O)n3C)o1 170068456 VAPZXJICOUFKMI-SNVBAGLBSA-N 286.331 3.460 0 50 CGAA CCC(CC)N1CCN(Cc2ccc(F)cc2)CC1 19842479 NQERSMCYMSNQAO-UHFFFAOYSA-N 264.388 3.132 0 50 CGAA FC(F)(F)c1ccc(-c2ccc3c(c2)CNC3)cn1 96166263 INPHXXQBKKAIIR-UHFFFAOYSA-N 264.250 3.371 0 50 CGAA Cc1c(/C=C/c2cccc(CO)c2C)cccc1CO 392984 KNIPQCXMHXQXKI-MDZDMXLPSA-N 268.356 3.458 0 50 CGAA CC(=O)c1cnc(N[C@H](C)Cc2cccs2)nc1C 1704311803 CXABBXZFPNMNDC-SECBINFHSA-N 275.377 3.092 0 50 CGAA Cc1nc(-c2csc3c2CCCC3)n([C@H]2CCOC2)n1 1772812011 FHXVAZVNOUTEQT-NSHDSACASA-N 289.404 3.155 0 50 CGAA Cc1cccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)c1 1772812970 SGKHMXPXKWWQCT-HRCADAONSA-N 268.360 3.426 0 50 CGAA Cc1ccc(-n2c(S)nnc2-c2cccnc2)c(C)c1 5687725 LWRCSEDVSYLLMO-UHFFFAOYSA-N 282.372 3.235 0 50 CGAA Cc1ccc(O[S@](=O)Nc2cccc3nccnc23)cc1 5027534 AAYGWEIDFUXEOA-OAQYLSRUSA-N 299.355 3.008 0 50 CGAA CCOc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1 15821240 UHLULZJWBNDCPM-UHFFFAOYSA-N 295.342 3.294 0 50 CGAA CCc1cn[nH]c1[C@@H]1CCCN(Cc2cccc(OC)c2)C1 19229276 UATYHJJQADRCIT-MRXNPFEDSA-N 299.418 3.360 0 50 CGAA COc1cccc(SCC(=O)N[C@@H]2C=CCCC2)c1 157661205 IRCMAEVLKNRRSG-GFCCVEGCSA-N 277.389 3.012 0 50 CGAA Cc1cc(C)c(C[C@]2(O)C[C@@H](C)N(C)C[C@H]2C)cc1C 248122112 YGAUHRIAVQQHDT-JFIYKMOQSA-N 275.436 3.246 0 50 CGAA CC(C)n1ccc(C(=O)N2CC[C@H](Cc3ccccc3)C2)n1 265930053 PFLOOYSALPJCSN-MRXNPFEDSA-N 297.402 3.169 0 50 CGAA C[C@@H](NC(=O)N1[C@H](C)CCC1(C)C)c1cccc(O)c1 918180857 NZLDIOBAEPLOTQ-VXGBXAGGSA-N 276.380 3.426 0 50 CGAA O=C(NC[C@H]1CCCC12CC2)Nc1cnn(C2CCC2)c1 934299623 CAPIUDPMECRPHT-GFCCVEGCSA-N 288.395 3.310 0 50 CGAA Cc1ccc(C2=CCN([C@@H](C)c3nccc(N)n3)CC2)cc1 846764410 VLBFOPYAZLLPQM-AWEZNQCLSA-N 294.402 3.218 0 50 CGAA Cc1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1 531070 ZCIGGWTWXIMNGN-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA CC(C)CNC(=N)NCCc1csc2ccccc12 848994876 JMWPLEFDJGJEIS-UHFFFAOYSA-N 275.421 3.214 0 50 CGAA COc1cc(OC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1 238303 BPOWSXYTFMMGRB-UHFFFAOYSA-N 299.326 3.159 0 50 CGAA COc1cc(CO)ccc1OCc1ccc(C)cc1 476117 UMEUBORNDJFESM-UHFFFAOYSA-N 258.317 3.075 0 50 CGAA Nc1ccc(NC(=O)c2ccccc2)c(Br)c1 873905 BHHSEFHSAALKIY-UHFFFAOYSA-N 291.148 3.284 0 50 CGAA CCOC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1 610456 MRDBXIHGMCDHLT-UHFFFAOYSA-N 290.363 3.271 0 50 CGAA N=c1[nH]c2c(F)cc(-c3ccc(CCN)cc3)cc2s1 2356147779 OWBIRSUSDNQTDL-UHFFFAOYSA-N 287.363 3.016 0 50 CGAA CC(C)CC(=O)N1CCC(N2C[C@@H](C)C[C@@H](C)C2)CC1 4744193 SJZNQHWVOAISLA-GASCZTMLSA-N 280.456 3.001 0 50 CGAA O=c1ccc(-c2cccs2)nn1Cc1ccccc1F 4986571 UVBRSVAOUZFFGM-UHFFFAOYSA-N 286.331 3.159 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2ccccc2)c1 6699988 SIPHLOPRLZZRID-CYBMUJFWSA-N 269.344 3.115 0 50 CGAA CC(C)COc1cccc(NC(=O)NN2CCCCC2)c1 225712059 CJBNPXVJEHOAEJ-UHFFFAOYSA-N 291.395 3.244 0 50 CGAA CC[C@H](C)N(Cc1cccnc1)C(=O)c1cncc(C)c1 55386147 CNZSFIXRCULWBR-AWEZNQCLSA-N 283.375 3.226 0 50 CGAA CCOCCOc1ccc(NC(=O)Cc2ccccc2)cc1 9878445 ZPYCXPIKGWNURD-UHFFFAOYSA-N 299.370 3.283 0 50 CGAA CC[C@H](C)Oc1ccc(C(=O)NCc2ccco2)cc1 10289338 SKSLYNYSVYCFSR-LBPRGKRZSA-N 273.332 3.387 0 50 CGAA COc1cccc(CCCNC(=O)c2ccccc2F)c1 10542416 DUSCFCJYIDGDNA-UHFFFAOYSA-N 287.334 3.197 0 50 CGAA OCc1ccc(CN2CCC[C@@H](c3ccccc3)C2)o1 65453224 DVFUPLJYDUYLAO-OAHLLOKOSA-N 271.360 3.152 0 50 CGAA CC1(C)C(NC(=O)c2cccc(Cn3ccnc3)c2)C1(C)C 354488056 IGXVGRGNPPRDCS-UHFFFAOYSA-N 297.402 3.096 0 50 CGAA Cc1ccc(S(=O)(=O)Cc2ccn(C(C)C)n2)c(C)c1 172141362 QTRTYWWEYWXWDC-UHFFFAOYSA-N 292.404 3.055 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN[C@@H]2CCCC[C@H]2C)c1 230109189 VBHNHRNINAVSQL-JFIYKMOQSA-N 291.435 3.211 0 50 CGAA C[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 114947 GAETUTRROLCBIE-GTNSWQLSSA-N 268.360 3.198 0 50 CGAA biogenic Cc1sc(C)c([C@H]2C=CN=CN2)c1Br 480759 OWUQSWALHFJKCS-MRVPVSSYSA-N 271.183 3.314 0 50 CGAA CCO/C=C/C(=O)N[C@H](c1ccccc1)C(C)(C)C 253431603 SKIQUKDENDNUCM-AYJWMTRPSA-N 261.365 3.440 0 50 CGAA O=c1[nH]c2ccc(NCc3ccc(Cl)cc3)cc2[nH]1 4935038 HWWGJYGURVCFCR-UHFFFAOYSA-N 273.723 3.122 0 50 CGAA CC[C@H]1CCc2sc(C(=O)NN3CCCCC3)cc2C1 6489686 QMJJLWZAFJMCMW-LBPRGKRZSA-N 292.448 3.394 0 50 CGAA Cc1cc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)no1 360950572 DYIGTGVFMMBHNI-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA CC(C)(C)c1ccc(I)c(O)c1 36406993 COYVTCLXNSGLFE-UHFFFAOYSA-N 276.117 3.294 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)C2 44138070 UCHSAEZQABWFFN-MRXNPFEDSA-N 283.371 3.281 0 50 CGAA O=C(c1cc(F)cc(Br)c1)N1CCCCC1 46571864 VSZQHZXYLVUQOG-UHFFFAOYSA-N 286.144 3.214 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)NCc3ccsc3)C[C@@H]2C1 426584196 YXIJQDWWWWDHBI-KGLIPLIRSA-N 276.405 3.246 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](c2ccc(N)cc2F)C1 148125285 AKCFUVAWGKJGIM-JTQLQIEISA-N 280.343 3.132 0 50 CGAA CC(C)N1CCN2CCC[C@H]2[C@H]1C1CCCCC1 239386685 PZEZSOQEPIUOAT-JKSUJKDBSA-N 250.430 3.124 0 50 CGAA CCCn1cc(C(=O)N2C[C@@H](C)Oc3cc(C)ccc32)cn1 181260801 YPFCLOQGGXDUFP-CYBMUJFWSA-N 299.374 3.029 0 50 CGAA CCCCn1nc(-c2ccc(C)o2)nc1[C@@H]1CCOC1 95506161 GUZVEIKIRFSHIJ-GFCCVEGCSA-N 275.352 3.151 0 50 CGAA CCOC(=O)[C@]1(c2ccccc2)CCC=C(C)[C@H]1N(C)C 96028033 ACMGZYOBXCPVDH-AEFFLSMTSA-N 287.403 3.158 0 50 CGAA CCNc1ncc(C(=O)N2CC3(CCC3)[C@H]2C(C)C)s1 295371603 PWFFJZSUJKXTMO-GFCCVEGCSA-N 293.436 3.226 0 50 CGAA CC[C@H](C)CC(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(=O)O 621589180 PTBNYWQDVYZVEC-AEGPPILISA-N 289.375 3.240 0 50 CGAA CCc1nc(-c2c(C)nn(C)c2C)cc(C(C)(C)C)n1 823550812 QFAKXKJDFDNJSB-UHFFFAOYSA-N 272.396 3.354 0 50 CGAA Cc1ccc(C2(c3ncnn3C(C)(C)C)CC2)cc1 825172714 YPSXNZYVBMWUBB-UHFFFAOYSA-N 255.365 3.421 0 50 CGAA Cc1c(-c2n[nH]c(C(C)C)n2)n[nH]c1-c1ccccc1 825116744 XQACKWRZZFOGHE-UHFFFAOYSA-N 267.336 3.294 0 50 CGAA Cc1nc(C)c(CN[C@H](c2ccccc2)c2cnc[nH]2)s1 1875285557 QQQRAUOXIFYYGJ-MRXNPFEDSA-N 298.415 3.362 0 50 CGAA Cc1cc(-c2c(C(F)(F)F)n[nH]c2C)ccc1O 1875319474 DOUSAOHDZSBKMS-UHFFFAOYSA-N 256.227 3.418 0 50 CGAA c1ccc2c(OC[C@@H]3C[N@@]3CC3CC3)cccc2c1 1875379909 ZKGGTURFKXSGAT-MAUKXSAKSA-N 253.345 3.313 0 50 CGAA Cc1ccc([C@H](C)CCN2CCCN(C(C)C)CC2)o1 952860228 ISEPSOVTKAVIIL-OAHLLOKOSA-N 278.440 3.498 0 50 CGAA Cc1[nH]nc2c1CCCN2CCO[C@@H]1CCCC[C@H]1C 1473867216 JNDYETNBGTTWHK-IUODEOHRSA-N 277.412 3.066 0 50 CGAA O=C(c1cccc(F)c1)c1ccc2c(c1)CCCO2 243945 KPFXWPZLCQRLMP-UHFFFAOYSA-N 256.276 3.382 0 50 CGAA C[C@H]1OCC[C@H]1Sc1ncnc2c(F)cccc12 170610859 GVSRXBZSYYOQFE-LDYMZIIASA-N 264.325 3.038 0 50 CGAA Cc1cc(Cl)ccc1-c1nccn1[C@H]1CCN(C)C1 1857731361 QDXBSSNMJAPDGU-ZDUSSCGKSA-N 275.783 3.389 0 50 CGAA Clc1nc(-c2ccccc2)cc(N2CCCC2)n1 1775970481 OCYWVMVMYVMXCR-UHFFFAOYSA-N 259.740 3.397 0 50 CGAA CC[C@]12C[C@@H]1CN(C(=O)c1cc(Cl)ccc1OC)C2 1772814440 ZGINZELQNVXCAX-MEBBXXQBSA-N 279.767 3.221 0 50 CGAA O=S(=O)(Cc1ccccc1)NCCC1CCCCCC1 13675430 DSAUOLDXHFYXCD-UHFFFAOYSA-N 295.448 3.467 0 50 CGAA O=C(O)C1CCN(c2ccnc3cc(Cl)ccc23)CC1 19396373 NXHRALUJHJFHLR-UHFFFAOYSA-N 290.750 3.189 0 50 CGAA Cc1ncc(-c2nc(-c3cccc4[nH]ccc34)no2)c(C)n1 19534990 BLKSNKXVNNUQLI-UHFFFAOYSA-N 291.314 3.292 0 50 CGAA Fc1ccc([C@@H]2CCN2Cc2cccc3ccnn23)cc1 1857677201 RPJQYWOCZGZLSY-KRWDZBQOSA-N 281.334 3.420 0 50 CGAA CC(C)[C@H]1CN(c2ncnc3c2oc2ccccc23)CCO1 408137581 JSNFTZYPIPWDJM-CQSZACIVSA-N 297.358 3.237 0 50 CGAA Cc1nnc(CN[C@H]2CCCC[C@H]2Cc2ccccc2)n1C 119054356 MOPNOADIDKIPBU-IRXDYDNUSA-N 298.434 3.015 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N(C)CCC(C)(C)C)cc1 843683321 JDOYVGDZHIZKHT-UHFFFAOYSA-N 288.391 3.319 0 50 CGAA Cc1ccc(C2=CCN([C@H](C)c3nccc(N)n3)CC2)cc1 846764412 VLBFOPYAZLLPQM-CQSZACIVSA-N 294.402 3.218 0 50 CGAA CN1CCC(N(C)Cc2ccc3ccccc3c2)CC1 2490610 AGFFVGUHMKVGBY-UHFFFAOYSA-N 268.404 3.366 0 50 CGAA CC(C)(C)[C@H]1CCc2nnc(C3CCOCC3)n2CC1 2100555510 UUHKGAVBVNMWFO-ZDUSSCGKSA-N 277.412 3.171 0 50 CGAA CCc1cc2c(SCc3cc[nH]n3)ncnc2s1 2325750609 ZJZGZYATGRXEKX-UHFFFAOYSA-N 276.390 3.269 0 50 CGAA Cc1ccc2cccc(C(=O)N[C@@H]3C[C@@]3(C)C(F)F)c2n1 2325803708 WSQCUSMBDCQJLE-MLGOLLRUSA-N 290.313 3.317 0 50 CGAA C[C@@H](Oc1ccc(-c2ccc([C@@H](C)O)cc2)cc1)C(=O)O 2325825835 DMUVSTIGXVFSRZ-VXGBXAGGSA-N 286.327 3.259 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccccc2C)c1 143402 SHQAFCBVQTWALA-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA CCOC(=O)N1CCN(C[C@@H](C)CCC=C(C)C)CC1 218858 NRTJRAAWQHTWKR-HNNXBMFYSA-N 282.428 3.143 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1 406167 QXFXEDBUBQXEDH-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA COC(=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl 2141196 XSPTYRKFDSFESZ-MRVPVSSYSA-N 297.569 3.151 0 50 CGAA COc1ccc(Cc2nnc(S)n2-c2ccccc2)cc1 2584867 LLSDYPMXBGFWOT-UHFFFAOYSA-N 297.383 3.155 0 50 CGAA Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1 2837933 NWUFADSDOHFLRX-UHFFFAOYSA-N 278.402 3.491 0 50 CGAA c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1 2844414 HIDHFMMPDIACKQ-UHFFFAOYSA-N 279.343 3.414 0 50 CGAA OCCNCc1ccccc1OCc1ccccc1Cl 2861179 OOLCQIIKYUWBEK-UHFFFAOYSA-N 291.778 3.001 0 50 CGAA Cn1ccnc1SCC(=O)C12CC3CC(CC(C3)C1)C2 4702199 NCXCDOPLCDWFKD-UHFFFAOYSA-N 290.432 3.298 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccccc2OC)cc1 6699813 CZXKQSQSGOHZIH-CYBMUJFWSA-N 299.370 3.124 0 50 CGAA COc1cccc(NC(=O)Nc2ncccc2C)c1 6715400 ORLUEEPXVNAQOB-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA COC(=O)CCCCN1CC[C@H](c2ccccc2)[C@H](C)C1 225514201 IQSOHEAANWUYKH-WBVHZDCISA-N 289.419 3.455 0 50 CGAA Clc1ccc([C@H]2NCCn3cccc32)cc1Cl 55421500 FUGIJWFKGCLRAJ-CYBMUJFWSA-N 267.159 3.488 0 50 CGAA Clc1ccc(SCCCN2CCOCC2)cc1 21475813 ZXIXXIMSOMAVDG-UHFFFAOYSA-N 271.813 3.154 0 50 CGAA c1ccc(Cc2noc(-c3cnc4ccccc4n3)n2)cc1 20538956 GXKVVTIEMHYQLG-UHFFFAOYSA-N 288.310 3.271 0 50 CGAA CC[C@@H](C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1 2764445 KMSQLXGJWJAEMJ-LLVKDONJSA-N 291.782 3.113 0 50 CGAA Cc1noc(C)c1C(=O)NC1(c2ccccc2)CCC1 184894173 DWDDUNXCGMUZGK-UHFFFAOYSA-N 270.332 3.101 0 50 CGAA Cc1nccnc1[C@H](C)NC[C@H]1Oc2ccccc2[C@H]1C 368291275 RDBUACMNIXSDOE-PVXIVEMSSA-N 283.375 3.000 0 50 CGAA CC[C@H]1CN(Cc2ccc(CCC(C)(C)O)cc2)CCO1 72478127 DKGUYFMOZSAHMS-KRWDZBQOSA-N 291.435 3.001 0 50 CGAA C[C@H]1C[C@H](c2cccc(F)c2)N(CCCC(=O)O)C1 173924429 UMZHPPXTGSDVGG-SMDDNHRTSA-N 265.328 3.073 0 50 CGAA FC(F)(F)c1ccccc1CN1CCCN2CCC[C@H]2C1 239527645 ATOVKIXOHFKFDL-AWEZNQCLSA-N 298.352 3.376 0 50 CGAA Cc1cc(C2CCC2)nc(NCc2cnn3ccccc23)n1 71745893 DQFSQQWPHXFVRC-UHFFFAOYSA-N 293.374 3.312 0 50 CGAA c1cncc(COC2CCN(Cc3ccsc3)CC2)c1 72140354 YMQWFVJOHKLCIL-UHFFFAOYSA-N 288.416 3.324 0 50 CGAA CC(C)c1ccccc1N(C)C(=O)[C@@H]1CO[C@@H](C)C1 334491417 FVEBGLBMDJNCEP-STQMWFEESA-N 261.365 3.198 0 50 CGAA C[C@@H](CN1CCC(c2ccnc(N)n2)CC1)c1ccccc1 216256690 WVGKRSWVYALIED-AWEZNQCLSA-N 296.418 3.042 0 50 CGAA Cc1ccccc1CN(C(=O)[C@@H]1CCOC1)C1CCCC1 215031506 FVBNKYHCKPJRDN-MRXNPFEDSA-N 287.403 3.303 0 50 CGAA C[C@H](c1csnn1)N1CCC(CC(F)(F)F)CC1 450934184 WFGPDRJDDWHANA-MRVPVSSYSA-N 279.331 3.264 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N(C)C[C@@H]1CCC[C@H]1O 132688810 ZZNLFXHJUHOUKJ-WCQYABFASA-N 296.798 3.273 0 50 CGAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1 40451229 IQKYKZPHTUXGGU-LBPRGKRZSA-N 283.327 3.005 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2CCc3ccccc3C2)no1 82087753 SSXHRYRTIBALCY-AWEZNQCLSA-N 284.359 3.085 0 50 CGAA C[C@@H](C(=O)O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 237533040 JFZPHBAXXWDSLA-SUMWQHHRSA-N 281.355 3.107 0 50 CGAA CCc1c(C)nc(N)nc1N[C@@H](c1ncccc1C)C1CC1 95354180 VIKPVSWEMSUXDO-OAHLLOKOSA-N 297.406 3.196 0 50 CGAA C1[C@H]2C3=C4C[C@H]5[C@@H]6[C@@H]4[C@@H]4[C@@H]3[C@@H]3[C@@H]2[C@H]2[C@H]1[C@H]5[C@@H]1[C@@H]2[C@@H]3[C@H]4[C@H]61 257358133 RWJCWJHUFZVSPA-QIPVTESKSA-N 260.380 3.058 0 50 CGAA Cn1cc(-c2cc(COc3ccc4c(c3)CCC4)on2)cn1 184415615 XMLBWAHNRKGZHH-UHFFFAOYSA-N 295.342 3.143 0 50 CGAA CCCCS(=O)(=O)N[C@@H](CC(C)(C)C)c1cccnc1 822880495 VYTWIBXMJPMMKB-AWEZNQCLSA-N 298.452 3.278 0 50 CGAA Cc1onc(NC(=O)N2CC3(CC=CC3)[C@@H]2C(C)C)c1C 952832091 GHCUQVGOVKGPOS-ZDUSSCGKSA-N 289.379 3.500 0 50 CGAA CCn1ccnc1[C@@H](C)N(C=O)Cc1ccc(C)c(C)c1 1875325599 QFTKHEDQKUHXNA-OAHLLOKOSA-N 285.391 3.239 0 50 CGAA Cc1ccc(Nc2ncc(-c3ccncc3N)cn2)cc1 1875325073 QBESNLPNHXJSSM-UHFFFAOYSA-N 277.331 3.173 0 50 CGAA Cc1cc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc(C)n1 952988442 PTGMOJCYTFSDHA-LBPRGKRZSA-N 282.343 3.274 0 50 CGAA Cc1nc(CN2C[C@H](C)OC[C@H]2c2ccccc2)cs1 245338680 NUQANCWEUJRYKS-LRDDRELGSA-N 288.416 3.414 0 50 CGAA C[S@@](=N)(=O)c1cccc(C(=O)N[C@H]2CC[C@H](C)CC2)c1 1776006739 UPOZHANBIAKMHD-JNHSQIPHSA-N 294.420 3.031 0 50 CGAA CCc1ocnc1C(=O)N(Cc1ccc(C)s1)C1CC1 1506416847 GRAKDVMOAKWPBO-UHFFFAOYSA-N 290.388 3.412 0 50 CGAA Fc1cc(Cl)cc(-c2nccn2[C@H]2CCOC2)c1 1857728001 JANVBEAJGXMZMT-LBPRGKRZSA-N 266.703 3.304 0 50 CGAA CCOC(=O)c1sc(NC(=O)C2CCCCC2)nc1C 433835 RYXUAZAJNQLTCU-UHFFFAOYSA-N 296.392 3.147 0 50 CGAA CN(c1cc(Cl)nc(C2CCC2)n1)C1CCC(O)CC1 1875272019 KOFKJUUWPAZASE-UHFFFAOYSA-N 295.814 3.137 0 50 CGAA CCn1cc(N[C@H](C)C2=Cc3ccccc3OC2)cn1 1616038375 RZRCLTRVUOFABU-GFCCVEGCSA-N 269.348 3.179 0 50 CGAA FC1(F)CCN(CCCSc2ccccn2)CC1 1616034374 DCTPUWATMYXBQT-UHFFFAOYSA-N 272.364 3.295 0 50 CGAA O=C(O)CN[C@@H](c1ccc(Cl)cc1)C1CCCC1 263562642 CVJXDDPDIWPXFR-CQSZACIVSA-N 267.756 3.246 0 50 CGAA CC[C@H]1COCc2nnc(-c3ccccc3Cl)n21 1772769445 KKMMZOSCRAFXMQ-VIFPVBQESA-N 263.728 3.080 0 50 CGAA COc1ccccc1/C=C1/SC(=S)N=C1O 2536865 WMOIFFNCPPXJMB-RMKNXTFCSA-N 251.332 3.024 0 50 CGAA CC(C)(C)[C@@H]1CCCN(C(=O)Nc2cccnn2)CC1 151926554 NMDLCFYEHNYSBN-GFCCVEGCSA-N 276.384 3.157 0 50 CGAA Cc1cccc(-c2nccn2[C@@H]2CCC[C@@H](O)C2)c1 1857737219 BRVRPMNHZYCIDK-HUUCEWRRSA-N 256.349 3.335 0 50 CGAA CN(Cc1nc(O)c2ccccc2n1)[C@H]1CCC(C)(C)C1 680368923 RVXLAMISEKWCSK-LBPRGKRZSA-N 285.391 3.346 0 50 CGAA CCC(=O)N[C@H](C)[C@H](c1ccccc1Cl)n1cccn1 585083330 RNFNRXONFCGSNS-IAQYHMDHSA-N 291.782 3.041 0 50 CGAA CC(C)(C(=O)O)[C@@H](NCC1CCC1)c1ccccc1 833411459 BYYAXYIFZJMCOI-AWEZNQCLSA-N 261.365 3.228 0 50 CGAA CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2 4195918 YAOKHVRUKIBLAD-UHFFFAOYSA-N 270.376 3.122 0 50 CGAA CS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccccc1 6175048 CSAMPMKDCSLHDH-UHFFFAOYSA-N 295.791 3.306 0 50 CGAA Cc1ccccc1N=c1[nH]c2ccccc2n2cncc12 2325870232 NZEGQLQCBARFMT-UHFFFAOYSA-N 274.327 3.356 0 50 CGAA CCOc1cc2cc(C(=O)O)sc2cc1OCC 4417 PDUXMHXBBXXJFQ-UHFFFAOYSA-N 266.318 3.397 0 50 CGAA investigational C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccccc1 155805 SZQSUGTWGHSRCR-LBPRGKRZSA-N 280.327 3.064 0 50 CGAA COc1ccc(C2N(C)c3ccccc3N2C)cc1 225637 RLHOTVBWJJMTKC-UHFFFAOYSA-N 254.333 3.280 0 50 CGAA Brc1ccc(-c2cn3c(n2)SCC3)cc1 238912 GPJBSEDJRPMPHS-UHFFFAOYSA-N 281.178 3.418 0 50 CGAA Cc1ccccc1NC(=O)OCc1ccc2c(c1)OCO2 397319 DONBVWRJBNOMDI-UHFFFAOYSA-N 285.299 3.472 0 50 CGAA O=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12 454491 IHPRFXABLADVBE-UHFFFAOYSA-N 296.301 3.232 0 50 CGAA COc1ccc2oc(-c3cccc(NC(C)=O)c3)nc2c1 558602 XLCBWPPYRIIXAF-UHFFFAOYSA-N 282.299 3.462 0 50 CGAA Cc1nnc(NC(=O)c2ccc3c4c(cccc24)CC3)s1 616290 VLKXLEYSJVXAMC-UHFFFAOYSA-N 295.367 3.351 0 50 CGAA O=C(Nc1cn[nH]c1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2 246107903 BSLYGRRIQOJLKQ-RLFYNMQTSA-N 295.386 3.397 0 50 CGAA COc1ccc(NC(=O)CNCCC2=CCCCC2)cc1 2836982 JBBBPTBJJPKVLT-UHFFFAOYSA-N 288.391 3.114 0 50 CGAA COc1ccccc1-c1cnc2c(OC(C)C)nccn12 2356158538 NYTJMFLUZHXNEV-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c(C)c1 6700231 ADLWHNHEGULXJZ-AWEZNQCLSA-N 289.400 3.343 0 50 CGAA Cc1ccccc1NC(=O)c1ccc(N2CCOCC2)cc1 7504724 CSSZJVYDSMIZHF-UHFFFAOYSA-N 296.370 3.084 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2C)cc1 20276165 KNKDTMISKSLNKI-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA CCc1cccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c1 20167494 LPMRCWNLWCJZSN-HUUCEWRRSA-N 277.408 3.127 0 50 CGAA C[C@](O)(CN1Cc2ccccc2C2(CCC2)C1)C(F)(F)F 352361702 LXWFGFVWLRALIH-AWEZNQCLSA-N 299.336 3.237 0 50 CGAA c1ccc2sc(CCN[C@@H]3CCCSC3)nc2c1 61571773 LIAORXNIVOXXNN-LLVKDONJSA-N 278.446 3.324 0 50 CGAA C[C@@H](c1cccnc1)N(C)C(=O)c1cccn1C1CC1 1506427244 VPYDXAJOVFJLCC-LBPRGKRZSA-N 269.348 3.051 0 50 CGAA CCN(CC)C(=O)[C@@H](C)Oc1cccc2ccccc12 2018846 WXZVAROIGSFCFJ-CYBMUJFWSA-N 271.360 3.476 0 50 CGAA biogenic,in-vitro CC(C)Oc1ccc(CNC(=O)c2ccccc2)cc1 36559419 GWKGNIJZYOEALV-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA CCSC(SCC)C(=O)NC(=O)Nc1ccccc1 3190088 NVPWNTPIBZNILO-UHFFFAOYSA-N 298.433 3.167 0 50 CGAA CC(C)CCc1noc(COc2ccc3cnoc3c2)n1 72129792 RWQZFBDYNCTNMB-UHFFFAOYSA-N 287.319 3.378 0 50 CGAA COc1cccc(CNc2ncc(C)s2)c1OC 31775923 VUHMPLAVBGXOQZ-UHFFFAOYSA-N 264.350 3.081 0 50 CGAA O=C(NC1(c2ccc(Cl)cc2)CCC1)[C@@H]1CCCCO1 124047431 IPRABLWKAHZCQU-AWEZNQCLSA-N 293.794 3.405 0 50 CGAA Cc1c(CN2CC(N3CCCCC3)C2)oc2ccccc12 215343807 JHQKCSMFEKODHA-UHFFFAOYSA-N 284.403 3.411 0 50 CGAA O=C1CCCCN1[C@H]1CCCN(C/C=C/c2ccccc2)C1 363400625 MPXJCWAURSVBIL-OPUMOTSWSA-N 298.430 3.177 0 50 CGAA COc1cccc(NC(=O)Cc2ccc(C)cc2C)c1 72437390 VUGDKZODRXYFQS-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA COc1cc(-c2ccc(C(=O)N3CCCC3)cc2)ccc1O 32540604 OETCMBIODQHTEU-UHFFFAOYSA-N 297.354 3.304 0 50 CGAA CSc1ccc(C(=O)NCC[C@H]2CCCCO2)cc1 181618978 KDZIKILVLIBHQR-CYBMUJFWSA-N 279.405 3.098 0 50 CGAA c1coc(CSCc2ccc(-n3ccnc3)nc2)c1 175226374 NGEZXQWOGPDQDR-UHFFFAOYSA-N 271.345 3.294 0 50 CGAA O=C(CCc1nc2ccccc2[nH]1)N1C[C@@H]2CCCC[C@H]2C1 178344961 PHHSMQOECUBQHH-KBPBESRZSA-N 297.402 3.144 0 50 CGAA CCN(Cc1noc(C)n1)C[C@@H](C)c1ccccc1 97179347 DRENAGPMINYPER-GFCCVEGCSA-N 259.353 3.004 0 50 CGAA CO[C@@H](C)c1cccc(-c2cc(NC3CC3)nc(N)n2)c1 97370407 YHPIEPOFKKUDOP-JTQLQIEISA-N 284.363 3.008 0 50 CGAA c1ccc2nc(N3CC[C@@H](N4CCCCC4)C3)ccc2c1 341091153 BREYYAPQUIWGHN-MRXNPFEDSA-N 281.403 3.299 0 50 CGAA CC[C@H](c1ccccn1)n1cnc2ccc(C)cc2c1=O 584902138 OAOHGHRCGLYXQX-MRXNPFEDSA-N 279.343 3.099 0 50 CGAA Cc1ncsc1CCN(C)C(=O)NC(C)(C)C(C)C 584887215 IBUMCKVFLOOJJS-UHFFFAOYSA-N 283.441 3.070 0 50 CGAA CC/C(C)=C/CCN1CCC[C@@H](c2cc(O)ncn2)C1 670457961 GNYIJXMBAGOOMV-YGLIYXGISA-N 275.396 3.108 0 50 CGAA Clc1nc(NCc2ccc(C3CC3)cc2)c2ncnc-2[nH]1 1875274019 XDNJLRHNLIFYQY-UHFFFAOYSA-N 299.765 3.447 0 50 CGAA Cc1nc(CN2C[C@@H](C)OC[C@H]2c2ccccc2)cs1 245338681 NUQANCWEUJRYKS-WBMJQRKESA-N 288.416 3.414 0 50 CGAA Cc1cc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)cnc1C 893809195 NOFRWXUURYWZPI-GVDBMIGSSA-N 278.355 3.223 0 50 CGAA C=CC(=O)Nc1ccc([C@H]2OCCc3ccccc32)cc1 1776000142 BVNNVCMSXAUWEF-GOSISDBHSA-N 279.339 3.473 0 50 CGAA CC(=O)c1ccccc1-c1ccc(F)c(C(=O)O)c1 74937791 BQLBPFQXECRIIM-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro Cc1ccccc1CN1CCN(C2CCCC2)CC1 19789273 XKOYXLLPZQPTCQ-UHFFFAOYSA-N 258.409 3.055 0 50 CGAA CC1(C)CN(C(=O)c2cccnc2)CC[C@@H]1C(F)(F)F 170611562 VZOFXXPDSXQKFQ-NSHDSACASA-N 286.297 3.132 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)[S@](=O)c1ccoc1C 189618670 GXYBFKBMCRSQLH-YUNKPMOVSA-N 291.372 3.031 0 50 CGAA Cc1cc(-c2noc([C@@H]3CCn4ccnc4C3)n2)ccc1F 193179132 CWQUWVXWNXBZQP-GFCCVEGCSA-N 298.321 3.111 0 50 CGAA CCc1nn(C)c(NC(=O)[C@@H]2CCc3ccccc32)c1CC 1529145699 FKXOFXJTQFRVFU-OAHLLOKOSA-N 297.402 3.213 0 50 CGAA CCCc1cnc(C)nc1NCCSC(C)C 1529192462 VVHYDCJUJBUBAV-UHFFFAOYSA-N 253.415 3.291 0 50 CGAA CC(=O)Nc1cccc(N[C@@H]2CCC[C@]23CCCO3)c1 1614994269 AQBUVXIDKSQMOS-CVEARBPZSA-N 274.364 3.159 0 50 CGAA COc1ccc(CCC(=O)c2cccc(O)c2)cc1OC 12356945 FHRRNHCFBUDADJ-UHFFFAOYSA-N 286.327 3.225 0 50 CGAA CCOC(=O)c1cc(-c2ccc(Br)cc2)on1 15442925 XQQOCKKQAMSPIA-UHFFFAOYSA-N 296.120 3.281 0 50 CGAA O=C(O)Cc1cccc(-c2ccc3c(c2)CCC3=O)c1 1857718152 ASSYRBMTWZBQGC-UHFFFAOYSA-N 266.296 3.110 0 50 CGAA O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C1CCCC1 225723205 UASNKBPKCMOCFS-CVEARBPZSA-N 273.376 3.009 0 50 CGAA COc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1 4029881 QNXXQSFDCHDCES-HNNXBMFYSA-N 256.301 3.302 0 50 CGAA biogenic,in-vitro C[C@H](c1noc([C@@H]2CCCO2)n1)c1c(F)cccc1F 328593763 GHGZXNYFFADNBT-KWQFWETISA-N 280.274 3.351 0 50 CGAA CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc(Cl)cc1 16082592 BYPYEMNCKKTEFT-CYBMUJFWSA-N 296.798 3.221 0 50 CGAA in-vitro C[C@H](Nc1ncc2c(n1)CCCC2)c1cc2n(n1)CCCC2 2325780538 RMOHDRRHZFKAAB-LBPRGKRZSA-N 297.406 3.061 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 30918 TWSDWWJUINKGGN-GFCCVEGCSA-N 298.342 3.051 0 50 CGAA O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccccc21 101232 PJZOCOWIPWKJKD-UHFFFAOYSA-N 293.775 3.091 0 50 CGAA Cc1ccccc1-n1nc(-c2ccc(N)cc2)cc1N 270805 CKGROBWLHOZPKN-UHFFFAOYSA-N 264.332 3.012 0 50 CGAA O[C@H](Nc1nc2ccccc2s1)C(Cl)(Cl)Cl 271771 VPXGGKJBKDHEPE-ZETCQYMHSA-N 297.594 3.397 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)NCc1ccccc1Cl 453178 WUGWZLQCJSHXHL-LBPRGKRZSA-N 289.762 3.424 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)NCc1ccc(OC)cc1 473823 XJXQUYAYNCCIGT-KRWDZBQOSA-N 299.370 3.169 0 50 CGAA O=C(O)c1ccc(C(F)(F)F)cc1C(F)(F)F 85636 JTOIZLCQNWWDCN-UHFFFAOYSA-N 258.117 3.422 0 50 CGAA in-vitro CCn1nc(C)c(NC(=O)Nc2ccc(F)cc2F)c1C 2855825 WLDGJMBBCXKRQT-UHFFFAOYSA-N 294.305 3.442 0 50 CGAA CCCc1nnc2c3c4c(sc3ncn12)CCCC4 2999038 IXVDNYOFXFRKHQ-UHFFFAOYSA-N 272.377 3.170 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)c1 4195212 RRXRGGDXVXFXRD-IXDOHACOSA-N 291.435 3.306 0 50 CGAA O=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 62186 KQSDBATZVOQQQY-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA in-vitro CC(C)COc1ccc(NC(=O)c2ccncc2)cc1 6697957 GZOLDAULYZVVMM-UHFFFAOYSA-N 270.332 3.369 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2ccccc2F)c1 6741864 KLOSEBHLSZOYNA-LBPRGKRZSA-N 287.334 3.254 0 50 CGAA Fc1cccc(F)c1CN1CCN(c2ccccc2)CC1 55142279 JRZZBKWJXIPZIZ-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA O=C(c1cccc2[nH]ncc12)N1CC[C@H](c2ccccc2)C1 349705298 ZKKZTAAVGGACKJ-AWEZNQCLSA-N 291.354 3.193 0 50 CGAA Clc1ccc(/C=C/c2nnnn2-c2ccccc2)cc1 22016769 XQYKTDFGLZDWLD-DHZHZOJOSA-N 282.734 3.486 0 50 CGAA CC(C)Cc1cc(CNCc2ccsc2)on1 1506429082 UZOKVGBICLDRPE-UHFFFAOYSA-N 250.367 3.224 0 50 CGAA COCc1csc(-c2c(F)cccc2OC)n1 231721029 NZOVXTYEYZURQA-UHFFFAOYSA-N 253.298 3.104 0 50 CGAA CC(C)[C@@H]1OCC[C@@H]1CN[C@H](C)Cc1ccsc1 252511553 HXXASODUGXBTHQ-YUELXQCFSA-N 267.438 3.330 0 50 CGAA Cc1ccc(NC(=S)Nc2cn(C)nc2C)cc1C 2798571 ROOUHLNRTHNQOD-UHFFFAOYSA-N 274.393 3.154 0 50 CGAA Cc1c(C(=O)NCC(F)(F)F)n(C)c2c(C)cccc12 215994002 IWZROMKIJJHBTD-UHFFFAOYSA-N 284.281 3.087 0 50 CGAA CC(C)NC(=O)N1CCC[C@H]1c1cc(C(C)C)no1 35511495 YWHCNDMQTZFHIF-LBPRGKRZSA-N 265.357 3.053 0 50 CGAA O=[n+]1c(-c2ccc(Cl)cc2)cn(O)c2c1CCCCC2 334157302 JHXQGDPUEJMJQA-UHFFFAOYSA-N 291.758 3.229 0 50 CGAA COCCC[C@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1 91269724 UOGOIZAJYGLJMG-QGZVFWFLSA-N 289.419 3.203 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC(c2nncn2C)CC1 179685621 XJMPDVNKPNUCJZ-NTCAYCPXSA-N 296.418 3.098 0 50 CGAA CNCCOc1cccc(C[C@H]2COc3ccccc3C2)c1 91745964 KPQFAGRGYWJAJG-MRXNPFEDSA-N 297.398 3.079 0 50 CGAA O=C(c1ccccn1)[C@@H]1CCCN(CCCc2ccco2)C1 244724684 MYODXEKYWBRGQD-OAHLLOKOSA-N 298.386 3.202 0 50 CGAA CC(C)c1noc(CNC2[C@H](C)CCC[C@H]2C)n1 182710224 CGRMDIZANBYIHI-GHMZBOCLSA-N 251.374 3.107 0 50 CGAA Cc1cccn2c(CC(=O)N[C@@H](C)C3=CCCCC3)cnc12 827855610 MURKYXNEJHQBPI-AWEZNQCLSA-N 297.402 3.190 0 50 CGAA Cc1ncoc1CNC(=O)[C@H]1CC[C@H](C(C)C)CC1 1456844459 GRVCSNVMEKMDEP-JOCQHMNTSA-N 264.369 3.062 0 50 CGAA CC[C@@H]1CN(Cc2ccc(Cl)o2)CCN1C(C)C 952868233 GPFWZANYODOAIQ-GFCCVEGCSA-N 270.804 3.238 0 50 CGAA CC1(C)CC(=O)c2sc(Br)nc2C1 85389813 YWEYODFGGPSBMP-UHFFFAOYSA-N 260.156 3.061 0 50 CGAA in-vitro CO[C@](C)(C1CC1)[C@@H](C)NC(=O)C1=CC[C@H](C)CC1 412610983 ZKDRAKGRLYVMRK-OZVIIMIRSA-N 265.397 3.053 0 50 CGAA O=C(Nc1ccc(Br)cn1)c1ccccc1F 290674 NBYYKZMLPLZGSX-UHFFFAOYSA-N 295.111 3.236 0 50 CGAA CCCO[C@H]1CCCN(CCCOc2ccc(F)cc2)C1 1529191932 KABQEKGPZTVNLN-KRWDZBQOSA-N 295.398 3.486 0 50 CGAA Cc1ccc(Cl)cc1-c1noc([C@@H]2C[C@H](N)[C@H]3C[C@H]32)n1 1615059165 WOGQDAIHFASMIY-XQHKEYJVSA-N 289.766 3.149 0 50 CGAA CC(C)(C)c1ccc(N)c(I)c1 34488193 CDJKVBYMDRNYHT-UHFFFAOYSA-N 275.133 3.171 0 50 CGAA in-vitro CC1=C(C)C[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2C1 18044625 DWBPBMBYSFXILU-KBPBESRZSA-N 269.344 3.231 0 50 CGAA OCC1(CN=c2ccc3cc(Cl)ccc3[nH]2)CCCC1 534656045 LPWYSXBJFGURKH-UHFFFAOYSA-N 290.794 3.275 0 50 CGAA CN(CC[C@@H]1CC1(F)F)Cc1nc2ccccc2[nH]1 584886711 HPCDZUNYKXVGHI-SNVBAGLBSA-N 265.307 3.040 0 50 CGAA CC(C)=CCCc1nc([C@H](C)O)nn1-c1cccc(F)c1 2100554839 CGUAOUOQANXBTP-LBPRGKRZSA-N 289.354 3.359 0 50 CGAA COc1ccc(OCCN[C@H]2CCC[C@H](OC)CC2)cc1 885908501 TUOIUNXMZUTJCK-GJZGRUSLSA-N 293.407 3.011 0 50 CGAA CN(C)CCNc1cc(-c2cccnc2)nc2ccccc12 218019 ICNKLVARUWKVTN-UHFFFAOYSA-N 292.386 3.270 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1Cc1ccc(Cl)cc1 240576 DASRZBBOSLMBCC-AWEZNQCLSA-N 281.783 3.258 0 50 CGAA Oc1ccc(F)cc1-c1ccnn1-c1ccccc1 404244 QKFMBJCBTUKIEZ-UHFFFAOYSA-N 254.264 3.384 0 50 CGAA Cc1cc(C)c(C)c(OCC(=O)N2CCCCCC2)c1 462138 JRLPPMZXANASFN-UHFFFAOYSA-N 275.392 3.393 0 50 CGAA CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1 620043 NKRZJWYLFAQXRX-CQSZACIVSA-N 288.391 3.005 0 50 CGAA Oc1ccc(-c2cnc3cnccn23)cc1OC(F)(F)F 2356148216 MELIYCLSGKTCIT-UHFFFAOYSA-N 295.220 3.001 0 50 CGAA Cc1nc2ccc(C(=O)N3CCC(C)CC3)cc2nc1C 2881214 OSEFXTNDEAVSNI-UHFFFAOYSA-N 283.375 3.119 0 50 CGAA Cc1ccc(C[C@H](CC(=O)O)C(=O)Nc2ccccc2)cc1 4714445 SOJNKOLAFSNOGG-OAHLLOKOSA-N 297.354 3.267 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)o1 4850595 AHZLSQGVTASYCY-LBPRGKRZSA-N 274.345 3.347 0 50 CGAA Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 6706551 LGZITVXXTJTMFB-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA COCCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 8723040 HGAHKUZHFKSKJZ-AWEZNQCLSA-N 299.370 3.203 0 50 CGAA CCCN(Cc1cccc(Cl)c1)C(=O)c1cncnc1 65383269 AXPVRRDAOYYEHC-UHFFFAOYSA-N 289.766 3.182 0 50 CGAA N=C(N)SCCCCCCCCCCC(=O)O 25625520 NNTZGEOVPVQDPD-UHFFFAOYSA-N 260.403 3.209 0 50 CGAA CC1=C(C)C[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2C1 100596325 UEWKWGAMGRTPIT-RYUDHWBXSA-N 273.307 3.062 0 50 CGAA CCc1cnc(C)nc1-c1cccc(-n2cccn2)c1 67603856 VVISPXVWDJDDSA-UHFFFAOYSA-N 264.332 3.200 0 50 CGAA Cn1ccnc1CN(Cc1cc2ccccc2o1)C1CC1 65382568 UXFVYFHHJFRJPZ-UHFFFAOYSA-N 281.359 3.331 0 50 CGAA CN1CCC(CCNC(=O)C[C@H]2CCCCC2(C)C)CC1 121077227 CHCLDUCLMCPZCU-MRXNPFEDSA-N 294.483 3.441 0 50 CGAA Cc1ccc([C@H]2C[C@@H](C)N(c3ccnc(N(C)C)n3)C2)cc1 486489931 QXPOXZYWVFETCE-ZBFHGGJFSA-N 296.418 3.233 0 50 CGAA Cc1cc(Br)c(O)c(Br)c1 3860343 FIGPGTJKHFAYRK-UHFFFAOYSA-N 265.932 3.226 0 50 CGAA biogenic,in-vitro O=C1N=C(N2CCCC23CCCCC3)O[C@H]1c1ccccc1 39255747 GMABOXXLIRRJJN-HNNXBMFYSA-N 298.386 3.439 0 50 CGAA C[C@@H](c1ccon1)N(C)C(=O)Cc1ccc(F)cc1Cl 215015844 RUHWPYUNKRYRBO-VIFPVBQESA-N 296.729 3.229 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2c(C)nc3ccccn23)no1 216299181 KCURFIYVDKALQT-OAHLLOKOSA-N 296.374 3.276 0 50 CGAA CC(=O)c1sccc1-c1cccc2c1CCNC2 71551713 WMZBJAZOUHTAEO-UHFFFAOYSA-N 257.358 3.263 0 50 CGAA Cc1ccccc1N1CCCN(Cc2ccccn2)CC1 72149246 KURMHMMKVUGKMZ-UHFFFAOYSA-N 281.403 3.102 0 50 CGAA Cn1ccc(C(=O)N2CCC[C@@H]2Cc2cccc(F)c2)c1 336493986 CNFCNYSCJYTHDV-MRXNPFEDSA-N 286.350 3.012 0 50 CGAA CCc1ccnc(-c2noc(C3(OC)CCCCC3)n2)c1 289269161 RNVMHMXAFAEZDZ-UHFFFAOYSA-N 287.363 3.500 0 50 CGAA CCOc1ncccc1-c1cnn([C@@H]2CCCCO2)c1 426597316 YPNMEPUINBROFE-AWEZNQCLSA-N 273.336 3.043 0 50 CGAA COCC1(C(=O)N2CCC[C@H]2c2ccccc2C)CCC1 97636691 NBQVTLCHXHGZJS-INIZCTEOSA-N 287.403 3.475 0 50 CGAA NC(=O)c1cc(CCCOCc2ccccc2)ccc1F 91452442 ZYEHYBLBASNFAF-UHFFFAOYSA-N 287.334 3.074 0 50 CGAA CN(C)[C@@H]1CCCN(Cc2ccc3ccccc3n2)CC1 97657319 XSSBCYUVUJSWMF-QGZVFWFLSA-N 283.419 3.151 0 50 CGAA CC[C@]1(C(=O)O)CCCN(Cc2ccccc2SC)C1 91563417 RAHUWVLNOXFYTQ-INIZCTEOSA-N 293.432 3.485 0 50 CGAA C[C@@H](Oc1cccc(-c2cccc(N(C)C)c2)c1)C(=O)O 534590115 NGORXGSYSNONRP-GFCCVEGCSA-N 285.343 3.272 0 50 CGAA Cc1ccc(CCC(=O)NCC[C@H]2CCCOC2)c(C)c1 534652354 URTKCPKGGBVQQP-MRXNPFEDSA-N 289.419 3.169 0 50 CGAA CCCO[C@H](C)C(=O)N(C)Cc1cccc2cnccc12 299795547 KYNNGZOXMBFVDX-CYBMUJFWSA-N 286.375 3.008 0 50 CGAA CC(=O)Nc1cc(F)ccc1-c1cnc(C2CC2)nc1 1875291693 IPKIEKYYYYXJBF-UHFFFAOYSA-N 271.295 3.119 0 50 CGAA Cc1noc(C)c1-c1ccc(OC[C@H]2C[N@@]2CC2CC2)cc1 1875380891 DGKNTPGKWZEINZ-OXQOHEQNSA-N 298.386 3.431 0 50 CGAA C[C@H](N[C@@H]1C[C@H]1Cc1ccccc1)c1cccc(CO)c1 272020358 VKSDPJIHRUQQMW-GDIGMMSISA-N 281.399 3.461 0 50 CGAA Cc1cn2ccc(NC(=O)c3ccoc3C3CC3)cc2n1 585113860 FQDCLEVYUFCCDT-UHFFFAOYSA-N 281.315 3.365 0 50 CGAA CN(C(=O)N1CCc2ccccc21)c1ccc(Cl)cn1 193451426 MYXJIHRQBCQBTE-UHFFFAOYSA-N 287.750 3.354 0 50 CGAA Cc1cc(C(=O)N(CC2CC2)C2CCCCC2)c(O)cn1 1506425709 FZWXDTDNBVUYKD-UHFFFAOYSA-N 288.391 3.281 0 50 CGAA Cc1ccccc1[C@H]1CCCN(Cc2ccnn2C)C1 1506397518 NZLFQYCFYQCMJY-HNNXBMFYSA-N 269.392 3.108 0 50 CGAA CC(C)CC(=O)[C@H]1CCCN(CCCn2cccc2)C1 1704327462 FNEKCENSLNXSRG-INIZCTEOSA-N 276.424 3.205 0 50 CGAA CC[C@@]12C[C@@H]1CN(C(=O)c1c[nH]nc1-c1cccc(F)c1)C2 1772818445 FJNUUKGDOMTMDX-PXAZEXFGSA-N 299.349 3.088 0 50 CGAA Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2)ns1 1875251571 WKILKMQHDUFHAF-UHFFFAOYSA-N 287.266 3.118 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(O)cc2)cc1C 446045 HNJCZLAHLCAVIX-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA CCN(C)C(=O)[C@H](C)Nc1ccnc2cc(Cl)ccc12 231865939 YPYUSHDZGZDZRS-JTQLQIEISA-N 291.782 3.167 0 50 CGAA O=C(NCCn1cccc1)c1cccc2ccccc12 1059981 NBXRSBSESPCYPV-UHFFFAOYSA-N 264.328 3.071 0 50 CGAA Nc1ncc(-c2ccc(OCc3ccncc3)cc2)cc1F 2325855235 NTRZSPUYCMCEGA-UHFFFAOYSA-N 295.317 3.444 0 50 CGAA CCC[C@H](Nc1ccccn1)n1nnc2ccccc21 85862 DXPVYAZABOAYNU-OAHLLOKOSA-N 267.336 3.237 0 50 CGAA Cc1cc2nc(-c3ccccn3)cc(C(F)(F)F)n2n1 170991 VDTQPLWEEVJDFZ-UHFFFAOYSA-N 278.237 3.119 0 50 CGAA O=C1CCC(c2sc(Cl)c(Cl)c2Cl)=NN1 455137 VWWMDWIIQZGSQB-UHFFFAOYSA-N 283.567 3.322 0 50 CGAA Cc1nc2nc(-c3ccccc3)nn2c(C)c1Cl 1063054 JPMVQUVMYVGIMS-UHFFFAOYSA-N 258.712 3.062 0 50 CGAA CCOCC(=O)Nc1nc(-c2ccccc2)c(CC)s1 2734612 CKHUHUCSDTTZRD-UHFFFAOYSA-N 290.388 3.348 0 50 CGAA COc1c(C)cc(Nc2ccc(C(=O)O)cn2)cc1C 2356157508 JFFHZJLQKAUMBK-UHFFFAOYSA-N 272.304 3.149 0 50 CGAA COCc1ccc(-c2cc(C)c(C(=O)O)c(C)n2)cc1 2356167728 ZZNJRGITQMFNPM-UHFFFAOYSA-N 271.316 3.210 0 50 CGAA Cc1cccc(CC(=O)N[C@@H](C)c2ccccc2)c1 6742025 CMNGLNDYOFLJQW-AWEZNQCLSA-N 253.345 3.415 0 50 CGAA CCOc1ccc(-c2nc3ccccc3n2C)cc1CO 55200149 FSMPITLZBVBKQY-UHFFFAOYSA-N 282.343 3.131 0 50 CGAA O=C(CCSc1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101428758 KBGVBELNPALBJS-KCQAQPDRSA-N 275.417 3.474 0 50 CGAA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2ncc[nH]2)cc1 102416162 KBHZQHJCWROZKE-MUJYYYPQSA-N 297.402 3.329 0 50 CGAA c1cncc(CN2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 36686122 ZPVROJANKKNYRG-HNNXBMFYSA-N 292.386 3.338 0 50 CGAA COc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1 1397983 VZENNTIMTHUAKA-UHFFFAOYSA-N 294.354 3.336 0 50 CGAA COc1ccccc1CN1CCN(c2ccccc2)CC1 55543735 MMNRJDAPSFQWEL-UHFFFAOYSA-N 282.387 3.017 0 50 CGAA C[Si](C)(C)CCCNC(=O)c1cccn1C1CC1 253417792 JIWVEEJVZKNTHM-UHFFFAOYSA-N 264.445 3.281 0 50 CGAA O=C(Nc1ccccc1)N1CCC(c2ccccn2)CC1 372228099 JPIXOMPMBNFUBS-UHFFFAOYSA-N 281.359 3.493 0 50 CGAA CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1ccccc1F 72117575 NPVODELETKMDKU-LLVKDONJSA-N 287.338 3.251 0 50 CGAA COc1c(N)ccnc1-c1c[nH]c2ccc(C)cc12 215141949 QQSMCTGHWYHLBV-UHFFFAOYSA-N 253.305 3.129 0 50 CGAA CC[C@@H]1CC[C@H](C)N(C(=O)c2cnn(CC(C)C)c2C)C1 456820234 OAJUEWTXLYNIGD-DZGCQCFKSA-N 291.439 3.498 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2NC(=O)CCC(F)(F)F 220185939 OVMPJBVUMXFGMZ-QMMMGPOBSA-N 292.326 3.288 0 50 CGAA O[C@@H](c1ncnn1-c1cccc(F)c1)C1CCCCC1 91746103 OOXFNTRXZYEEPL-CQSZACIVSA-N 275.327 3.020 0 50 CGAA COc1cccc([C@H]2CCN2Cc2nnc(C(C)C)o2)c1 244601942 DUTRXURSOCMOKM-CQSZACIVSA-N 287.363 3.149 0 50 CGAA Cc1ccnc2nc(SCc3cnoc3C3CC3)[nH]c12 295308295 KQDZMPSDGVGQNE-UHFFFAOYSA-N 286.360 3.424 0 50 CGAA CCn1ccc(CN2CCCC[C@@H]2c2ccccn2)n1 244748738 ONHQURODOZEOCG-MRXNPFEDSA-N 270.380 3.025 0 50 CGAA O[C@@H]1CCOc2c(NCc3ccccc3F)cccc21 184082265 WFMVVCYLOHDDFW-OAHLLOKOSA-N 273.307 3.254 0 50 CGAA CC(C)NC(=O)c1ccnc(-c2cc3ccccc3n2C)c1 534639430 ODSGVRIOLQYFKL-UHFFFAOYSA-N 293.370 3.379 0 50 CGAA O=C(c1ccc(Cl)c(F)c1)N1C[C@H]2CC[C@H](C2)C1 670444416 WLGOMSBBGSENNP-AOOOYVTPSA-N 267.731 3.351 0 50 CGAA Cc1cnc(CN2CCC3(CCc4ccccc43)CC2)cn1 670443481 SUPZPIQXIRBVKO-UHFFFAOYSA-N 293.414 3.265 0 50 CGAA CC(C)c1n[nH]c(CN[C@H]2CCCCc3ccccc3C2)n1 872074870 JTNJMMRNONPDNU-INIZCTEOSA-N 298.434 3.355 0 50 CGAA Cc1c(OC[C@@H]2C[N@@]2CC2CC2)ccc2ncccc12 1875379939 ZZQZCCCQMHGUKZ-IFXJQAMLSA-N 268.360 3.016 0 50 CGAA Cc1cccc(CCNC(=O)c2cccc(Cl)c2F)n1 19111125 JLMDEDAPIIEMJY-UHFFFAOYSA-N 292.741 3.155 0 50 CGAA Cn1c([C@H]2CCCN2Cc2ccco2)nc2c1CCCC2 275593713 PWWRSFCQGFGLIL-MRXNPFEDSA-N 285.391 3.229 0 50 CGAA CC[C@H](SCc1c(C)cc(C)c(C(C)=O)c1C)C(N)=O 169976035 BAVAXPDYFAXGGB-AWEZNQCLSA-N 293.432 3.312 0 50 CGAA Cc1cc(S(N)(=O)=O)sc1-c1cccc(C(C)C)c1 649424418 XPTSLXYHAXYCHA-UHFFFAOYSA-N 295.429 3.494 0 50 CGAA COc1ccc2nc3sc(C(=O)O)cc3cc2c1 469436 UJVNOSXZCMYLSO-UHFFFAOYSA-N 259.286 3.156 0 50 CGAA in-vitro CCC(C)(C)CNC(=O)N1CCC(c2nccs2)CC1 365379649 PPSRZLCCBJQZMB-UHFFFAOYSA-N 295.452 3.468 0 50 CGAA CC[C@H]1CCCCN1Cc1ccc(C(=O)OC)cc1 16662706 QQVYWRUBHMVGND-HNNXBMFYSA-N 261.365 3.238 0 50 CGAA CCn1c(=N)n(CC(=O)c2ccc(C)cc2)c2ccccc21 19707142 NBGGTZSABUHPTR-UHFFFAOYSA-N 293.370 3.133 0 50 CGAA CCc1cc(NCCC[C@H]2CCCC[C@H]2O)nc(C)n1 302107599 SMWFVNNJKBEKNS-UKRRQHHQSA-N 277.412 3.091 0 50 CGAA COCC[C@H](N[C@H](C)c1cn[nH]c1)c1ccc(Cl)cc1 253416092 YJDRNERRBSNJDE-ABAIWWIYSA-N 293.798 3.492 0 50 CGAA CCSc1ncc(CN2C[C@H]3CCC[C@@H](C3)C2)cn1 253491966 OKDMIOSXOQLOPD-STQMWFEESA-N 277.437 3.211 0 50 CGAA CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13 1280092 JAQUASYNZVUNQP-PVAVHDDUSA-N 257.377 3.080 0 50 CGAA biogenic,world Cc1cccc(NC(=O)Cn2cc(CO)c3ccccc32)c1 470531 BYGMRTVOSNWHMT-UHFFFAOYSA-N 294.354 3.081 0 50 CGAA CCC(=O)c1ccc(NC2([C@H](O)c3ccccc3)CC2)nc1 2325797412 QDEPESCETOPPHK-QGZVFWFLSA-N 296.370 3.352 0 50 CGAA CCCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 43983 RNUPTWHEMHRALC-UHFFFAOYSA-N 286.327 3.312 0 50 CGAA Cc1cc(CN2CCCCC2)c(O)c(C(C)(C)C)n1 300967 IRDQSTQYRVMKHG-UHFFFAOYSA-N 262.397 3.379 0 50 CGAA biogenic CO[C@H]1c2ccccc2CCN1Nc1ccccc1 399883 BGYOGBBWHRMJCR-INIZCTEOSA-N 254.333 3.217 0 50 CGAA COC(=O)c1c(-c2ccc(C)c(C)c2)csc1N 442721 BIKADMQIXDZGBU-UHFFFAOYSA-N 261.346 3.401 0 50 CGAA COc1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC 449900 WYVTXXQWMZQQFO-UHFFFAOYSA-N 293.407 3.458 0 50 CGAA Cc1ccc(SCC(=O)Nc2nccs2)cc1 462789 UXNAXWAPNWTEGN-UHFFFAOYSA-N 264.375 3.182 0 50 CGAA O=C(c1ccccc1Br)C(F)(F)F 1613909 VNAWTGXXPNWISR-UHFFFAOYSA-N 253.017 3.194 0 50 CGAA O=Cc1ccc(-c2ccc(Br)cc2)nc1 2527563 DCKJFIPGNBMQKT-UHFFFAOYSA-N 262.106 3.324 0 50 CGAA c1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 6701252 IOSRQAVGFRCGQO-UHFFFAOYSA-N 266.256 3.132 0 50 CGAA CC(C)CNC(=O)c1ccc(CN2CCCCC2)cc1 10333576 IXUZJLFFTAIYBI-UHFFFAOYSA-N 274.408 3.058 0 50 CGAA O=C(Nc1ccccc1)[C@H]1CCCN1C1CCCCC1 55095307 RESWNLDCSHJKQL-MRXNPFEDSA-N 272.392 3.422 0 50 CGAA COc1ccc(O)c(C(=O)CC(=O)c2ccc(C)cc2)c1 100566008 ZYYCOOKBSWAMKG-UHFFFAOYSA-N 284.311 3.165 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(Cc2ccccc2)CC1 100419265 VUWCGXZFELHEBO-FHWLQOOXSA-N 282.431 3.016 0 50 CGAA CCc1cccc(CC)c1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101710010 BNDZQOADRKVELB-YHUYYLMFSA-N 297.398 3.347 0 50 CGAA Cc1cccc(CCN2CC[C@@](O)(c3ccccc3)C2)c1 20859587 OMOCQWIOJILFQC-IBGZPJMESA-N 281.399 3.131 0 50 CGAA C[C@H](c1ccccc1)N1CC[C@@H](NCc2cscn2)C1 229315769 KTSBNYMMGPYILQ-UKRRQHHQSA-N 287.432 3.068 0 50 CGAA Cc1ccc(-c2noc([C@@H]3CCCCO3)n2)cc1F 151653197 VVHKUOZEQBGWQE-LBPRGKRZSA-N 262.284 3.426 0 50 CGAA COc1ccc(NC(=O)Nc2ccncc2C)c(OC)c1 122030262 OJAYXKKZXXVXIN-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA O=Cc1ccc(COc2c(F)c(F)cc(F)c2F)o1 2557861 LZDXFKZOOKGZMH-UHFFFAOYSA-N 274.169 3.228 0 50 CGAA CCN(CC)CCOCCOc1cccc(C)c1C 4989574 OTYJCFLETQVWGO-UHFFFAOYSA-N 265.397 3.041 0 50 CGAA C[C@@H](NC(=O)c1cnc(O)c2ccccc12)c1ccco1 253536893 LYWSRWWXVJJRRT-SNVBAGLBSA-N 282.299 3.024 0 50 CGAA CCC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c(C)c1 32561101 MVMDHGCYPGIRRT-UHFFFAOYSA-N 282.343 3.109 0 50 CGAA Cc1c(N[C@@H](C)c2ccsc2)cnn1[C@H]1CCOC1 453323576 AYBIRCACUOARIL-GWCFXTLKSA-N 277.393 3.388 0 50 CGAA O=C(NCc1ccco1)N1CCCC[C@@H]1c1ccccn1 426373570 DRHIDNNDCHHAGA-OAHLLOKOSA-N 285.347 3.111 0 50 CGAA Cn1nc(/C=C/C2CCCCC2)nc1N1CCCCC1 426402183 ZDDSCECBLHVMSI-ZHACJKMWSA-N 274.412 3.399 0 50 CGAA Cc1cc(F)cc(-c2cncc(C(=O)N3CCCCC3)n2)c1 97522731 XWDSXQMAQBNWCP-UHFFFAOYSA-N 299.349 3.217 0 50 CGAA O=C(c1cnccn1)N1CCCCc2cc(Cl)ccc21 622960575 UXVMCWUKYKBAGB-UHFFFAOYSA-N 287.750 3.113 0 50 CGAA Cc1cc(C(=O)Cn2ccnc2C(C)C)ccc1F 182796396 RBJHHWPRHQYTMT-UHFFFAOYSA-N 260.312 3.337 0 50 CGAA CCc1ccc(Cn2nc(C)nc2[C@@H]2CCC[C@H](N)C2)cc1 823517667 XQNYMBJXVAOIKQ-SJORKVTESA-N 298.434 3.182 0 50 CGAA Cc1ccsc1C(=O)NCCCC[C@H]1CCCO1 584899197 XHEKZRADQYOYLM-LBPRGKRZSA-N 267.394 3.136 0 50 CGAA CC(C)(CSc1cncc(Br)c1)C(=O)O 757207379 AJCHFVLHOJDVRM-UHFFFAOYSA-N 290.182 3.047 0 50 CGAA CC[C@@H](Sc1ncccc1Cl)c1nc[nH]n1 1875280358 WKVKSIYFZNPUQR-MRVPVSSYSA-N 254.746 3.097 0 50 CGAA C[C@H]1CN(Cc2cccnc2)[C@@H](c2ccccc2)CO1 247646613 UNMSJKANDGFGAI-WMLDXEAASA-N 268.360 3.044 0 50 CGAA c1ccc(CNc2cc(N3CCCC3)ccn2)cc1 74937908 URJLSEHSDBWJIN-UHFFFAOYSA-N 253.349 3.294 0 50 CGAA in-vitro COc1cccc([C@@H]2CCCN2c2nnc(C3CC3)o2)c1 276321415 UIJNCWPSESVSCU-AWEZNQCLSA-N 285.347 3.297 0 50 CGAA C/C(=C\C(=O)NC[C@@H]1CCO[C@@H](C)C1)c1ccccc1 222099153 TWUMLASGDCGCJZ-XEZFYOOLSA-N 273.376 3.021 0 50 CGAA CCS[C@H]1CCC[C@H]1NC(=O)Nc1ncccc1C 188325978 QDILCVVEOGPEEE-NEPJUHHUSA-N 279.409 3.186 0 50 CGAA CC[C@@H](Nc1ccc(CC(F)(F)F)cc1)C(=O)OC 192851735 VOQCDXZBYOAFBG-LLVKDONJSA-N 275.270 3.155 0 50 CGAA Cc1cnccc1C(=O)N(C)Cc1cc2ccccc2[nH]1 1326461308 WFVHNZXWDUSOPF-UHFFFAOYSA-N 279.343 3.144 0 50 CGAA CCc1nccn1C[C@@H](C)NCCc1cccc(Cl)c1 1506398786 GCHNBGMAJWBNNW-CYBMUJFWSA-N 291.826 3.320 0 50 CGAA Cc1cc(C)n(C[C@@H](C)N2CCC3(CCCC3)C2)n1 1529110028 IYKUZAFUYMMTKQ-OAHLLOKOSA-N 261.413 3.155 0 50 CGAA O=C(COc1ccc(F)c(Cl)c1)NCc1ccccc1 13327450 LGPVHBBUTJMLJI-UHFFFAOYSA-N 293.725 3.174 0 50 CGAA Cc1ccc(C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)o1 328614438 WBUUYGBYYQXMKR-GDBMZVCRSA-N 285.343 3.096 0 50 CGAA CCCn1ncc(N[C@H](C)C2CCOCC2)c1C1CC1 449414770 MESLGXLDOYAMGP-GFCCVEGCSA-N 277.412 3.398 0 50 CGAA CC[C@@H](c1ccncc1)N(C)Cc1nc(-c2ccoc2)no1 130149769 QGFZLBOAHUEARV-AWEZNQCLSA-N 298.346 3.308 0 50 CGAA Cc1cc(C(=O)Nc2nc(C(=O)O)c(C)s2)sc1C 910783145 COBKYDXQQCLJJZ-UHFFFAOYSA-N 296.373 3.080 0 50 CGAA CCCNC(=O)N1CCC(Cc2ccccc2)CC1 6741329 PHTZPRYAKYVHAP-UHFFFAOYSA-N 260.381 3.061 0 50 CGAA C[C@H](c1ccncc1)N(C)Cc1nc2ccccc2[nH]1 67947447 RICIKBCVNZKFFQ-GFCCVEGCSA-N 266.348 3.151 0 50 CGAA CN(CCOc1cccc(Cl)c1)CC[C@@H]1CCOC1 437585373 WCJUCQSPGCRERX-CYBMUJFWSA-N 283.799 3.077 0 50 CGAA COc1cccc(NC(=O)c2sc3ncccc3c2N)c1 10010443 AHDUREJQHHWBML-UHFFFAOYSA-N 299.355 3.139 0 50 CGAA COc1cc(-c2ccc(N(C)C)cc2)c(N)cc1F 2325852587 LPUVSULMKSGWJC-UHFFFAOYSA-N 260.312 3.150 0 50 CGAA O=C1CNc2cc(-c3csc(C(F)F)c3)cnc2N1 2325862819 JRVZMBKVPAZPBI-UHFFFAOYSA-N 281.287 3.112 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)s1 2325864749 YVSLPHZNYBETOF-WCFLWFBJSA-N 277.437 3.177 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 101564 HGFVREOXWIIBBC-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA COC(=O)c1c(NC(=O)C(C)C)sc2c1CC[C@H](C)C2 118413 XQOUHEIGFDCDSN-VIFPVBQESA-N 295.404 3.254 0 50 CGAA C[C@H]1CC[C@H](NC2CCN(Cc3ccccc3)CC2)C1 216090 MNOLTTIITCPZRI-YJBOKZPZSA-N 272.436 3.429 0 50 CGAA CCc1ccccc1NC(=O)Cc1ccc(OC)cc1 239374 CSHGKILTIMHUOA-UHFFFAOYSA-N 269.344 3.439 0 50 CGAA biogenic Cc1cc(NC(=O)c2cccnc2)ccc1Br 255505 GGWVAZOUTCDWFT-UHFFFAOYSA-N 291.148 3.405 0 50 CGAA O=C(Nc1ccc(NC(=O)C(F)(F)F)cc1)c1ccco1 367674 AHLBTVLDDOTVCT-UHFFFAOYSA-N 298.220 3.033 0 50 CGAA Cn1c([C@H](O)c2ccc(Cl)cc2)nc(Cl)c1Cl 502465 MPKCTYCUBUKBLY-MRVPVSSYSA-N 291.565 3.462 0 50 CGAA Cc1c(C(=O)N2CCCCC2)oc2c1C(=O)CC(C)(C)C2 613183 VEYPMGVJQSMPCF-UHFFFAOYSA-N 289.375 3.369 0 50 CGAA Clc1ccccc1-c1noc(-c2cccnc2)n1 2434965 OAUYRCJUSNBKPR-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA CC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1 4124576 RAZSEJVMEZNGOE-UHFFFAOYSA-N 292.375 3.482 0 50 CGAA O=[S@@](NCc1ccco1)C12CC3CC(CC(C3)C1)C2 4164541 GUFRCCFLFXLXAK-CBHDGBTISA-N 279.405 3.002 0 50 CGAA CCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 4503019 QPAXFRZHXOCFQA-UHFFFAOYSA-N 267.288 3.238 0 50 CGAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1OC 4828059 NAWXEYBWAHHQKQ-HNNXBMFYSA-N 283.371 3.446 0 50 CGAA CC1=C(C)C[C@@H](C(=O)Nc2ccccc2F)[C@H](C(=O)O)C1 4902281 UULPFEWSKCWMFT-VXGBXAGGSA-N 291.322 3.211 0 50 CGAA Cc1ccc(N2CCN([C@H]3CC[C@@H](C)C3)CC2)cc1 4980233 VSDGYWKRSROVPK-WBVHZDCISA-N 258.409 3.306 0 50 CGAA O=C1C[C@H](c2ccco2)Cc2c1cnn2-c1ccccc1 4992912 JNKRMPKXOHSFMW-GFCCVEGCSA-N 278.311 3.378 0 50 CGAA O=C(Nc1ccccc1)OC[C@@H]1COc2ccccc2O1 8816143 HDAXTHAFMDYXCZ-ZDUSSCGKSA-N 285.299 3.075 0 50 CGAA CCCNc1nnc(SCc2cccc(OC)n2)s1 171990196 ORMVZQHCQICPRD-UHFFFAOYSA-N 296.421 3.056 0 50 CGAA C1=CC[C@H](CN2CCN(c3ccccc3)CC2)CC1 23281914 GCVAXLFIWWJEED-INIZCTEOSA-N 256.393 3.165 0 50 CGAA CC[C@H](C)N(Cc1ccsc1)C(=O)c1cnn(CC)c1 55414124 XPFQQHLFSSEFLW-LBPRGKRZSA-N 291.420 3.405 0 50 CGAA O=C(O)c1cnc(NCCCC[C@H]2CCCO2)c(Cl)c1 1506405715 GXAHDNUNNUPATE-NSHDSACASA-N 298.770 3.194 0 50 CGAA Cc1cc(C)n([C@H]2CCN(Cc3ccsc3)C2)n1 65494144 NJEIJSPWPDQUIC-AWEZNQCLSA-N 261.394 3.008 0 50 CGAA Cc1ccc2[nH]cc(CN(C)C[C@H]3CCCCO3)c2c1 67968010 OMSJAESOMLJRFE-OAHLLOKOSA-N 272.392 3.477 0 50 CGAA CCn1cc(-c2nnc(-c3cccc(Cl)c3)o2)cn1 2800225 NOHNJDFUAHSPSI-UHFFFAOYSA-N 274.711 3.273 0 50 CGAA COc1cccc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1 4744862 GRUVFJFWUAIOTJ-UHFFFAOYSA-N 296.282 3.141 0 50 CGAA CC[C@H](NC(=O)c1c(Cl)c(C)nn1C)c1cccs1 215949219 NZAIVSLOROUIME-VIFPVBQESA-N 297.811 3.325 0 50 CGAA Cc1cc(C)cc(CN2CC[C@@]3(CCCO3)CCC2=O)c1 71757131 VEPDSGCPVUKISU-GOSISDBHSA-N 287.403 3.365 0 50 CGAA CC[C@@H](C)CC(=O)N1CCC(Cc2cccnc2)CC1 253428400 CXHCBQDJOHPJEV-CQSZACIVSA-N 274.408 3.299 0 50 CGAA O=C1C[C@@H](c2ccccc2)c2c(O)nn(C3CCCC3)c2N1 72119206 JDMJJMFJDNGPPQ-ZDUSSCGKSA-N 297.358 3.178 0 50 CGAA Cc1nc2cc(CNC(=O)Nc3ccccc3)ccc2n1C 74979705 XGYDHWULRKMNBW-UHFFFAOYSA-N 294.358 3.203 0 50 CGAA Cc1cc(C)c(C(=O)N2CC[C@]3(CCCOC3)C2)c(C)c1 375576208 FPZCDZZBHHARJE-GOSISDBHSA-N 287.403 3.255 0 50 CGAA Cc1cc(CNC(=O)c2cc(C)n(C3CC3)c2C)ccn1 452830629 SWRBCCXNLKLUDO-UHFFFAOYSA-N 283.375 3.073 0 50 CGAA CCOc1ccc([C@H](C)NC(=O)C(C)C)cc1OCC 49940314 CJRFAZATIIHVMQ-LBPRGKRZSA-N 279.380 3.317 0 50 CGAA O=C(c1cc2ccccn2c1)N1CCCC[C@H]1c1ncc[nH]1 174406644 RPBPTRIBOMSDLR-HNNXBMFYSA-N 294.358 3.030 0 50 CGAA COc1ccc(CNc2ncccc2Br)cc1 48759121 MVIMDOOGCSXGFK-UHFFFAOYSA-N 293.164 3.465 0 50 CGAA O=C(c1cccc(Br)n1)C1CCCC1 328578250 FKJOROBWWGKLRA-UHFFFAOYSA-N 254.127 3.217 0 50 CGAA C[C@@H](Nc1nnc(C(C)(C)C)o1)c1cn2ccsc2n1 95384071 WTEMZUCIYCSBAF-MRVPVSSYSA-N 291.380 3.249 0 50 CGAA CCCc1cc(-c2cc(OC)ncc2Cl)nc(C)n1 426511509 BGHXXXHGBLRADC-UHFFFAOYSA-N 277.755 3.462 0 50 CGAA CO[C@@H](C)c1cccc(-c2ccc3nc(CO)[nH]c3c2)c1 96137560 DJIZLTUEVIBNCN-NSHDSACASA-N 282.343 3.430 0 50 CGAA O=C(Cc1cscn1)NCCCSC1CCCCC1 96153815 FDDAAJGJTYCXRH-UHFFFAOYSA-N 298.477 3.258 0 50 CGAA COc1ccc(-c2ccc(C(=O)NC3CC3)o2)c(C)c1 534660369 MBYJOTHGMDURHK-UHFFFAOYSA-N 271.316 3.156 0 50 CGAA CCOCC1(CNC(=O)CC2CCCCC2)CCC1 534659685 KPGPPTXOEBBRTD-UHFFFAOYSA-N 267.413 3.280 0 50 CGAA Cc1csc(CNC[C@](C)(O)c2cccc(Cl)c2)n1 185120375 AEDQMTSADAHVTG-AWEZNQCLSA-N 296.823 3.102 0 50 CGAA CC(C)=CCC[C@@H](C)CC(=O)Nc1ccnc(O)c1 1940195152 GKYVEROQBHUZIS-GFCCVEGCSA-N 262.353 3.498 0 50 CGAA CC[C@@H](c1ccc(C)cn1)n1cnc2cccc(F)c2c1=O 584898789 IRAURHNASKXTJK-HNNXBMFYSA-N 297.333 3.238 0 50 CGAA CCn1ccc(CN(C)Cc2nc3ccccc3s2)n1 670438938 MHKXMNYKHQFFKC-UHFFFAOYSA-N 286.404 3.145 0 50 CGAA CC(C)Oc1cc(CNC(=O)OC(C)(C)C)ccc1N 1554709955 DXDAPMMWFDXSEG-UHFFFAOYSA-N 280.368 3.081 0 50 CGAA O=C(Nc1cncc(Cl)c1)[C@]12CCCC[C@@H]1C2 895073660 HXGHUZQBFHUZKP-RNCFNFMXSA-N 250.729 3.254 0 50 CGAA CN(CCc1ccccn1)Cc1cccc(Cl)c1 19606628 LKOIZWCYZLBYQO-UHFFFAOYSA-N 260.768 3.410 0 50 CGAA CC(C)OC1CC(Sc2nc(O)cc(C(F)F)n2)C1 412998410 CFVUWOGTLSEMOB-UHFFFAOYSA-N 290.335 3.168 0 50 CGAA CCO[C@H]1C[C@H](OC(=O)c2ccc(Cl)nc2)C12CCC2 170617317 MRXPBEKGWWPEOC-RYUDHWBXSA-N 295.766 3.240 0 50 CGAA Cc1noc([C@H](C)N(C)C(=O)[C@H]2C[C@H](C)CC(C)(C)C2)n1 579002763 TYJGJZWNPHNOQE-GVXVVHGQSA-N 293.411 3.360 0 50 CGAA CC(C)(C)C(=O)NCc1ccccc1C(F)(F)F 5383557 MJALYHCWBYHLDF-UHFFFAOYSA-N 259.271 3.368 0 50 CGAA CC(C)OCc1cccc(-c2cnsc2CO)c1 1616040785 XSNDWLBYLBOBBL-UHFFFAOYSA-N 263.362 3.227 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)Nc2nccs2)c1C 13330545 FKDHDROFQBYQTC-LLVKDONJSA-N 276.361 3.166 0 50 CGAA CC(C)Oc1ccc(C(=O)O)cc1N[C@H]1COC(C)(C)C1 901606366 CAJZDZHMNXGZCW-GFCCVEGCSA-N 293.363 3.151 0 50 CGAA c1ccc(CSc2cc(N3CC[C@H]4C[C@H]43)ncn2)cc1 848697057 PCSMJSNZQUXQCF-UONOGXRCSA-N 283.400 3.368 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@]2(Cc3ccccc3C2=O)C1 1857782917 CNUQVPNJTFRKNE-QGZVFWFLSA-N 287.359 3.053 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 260725 OLPBJGPIPOVGGX-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA CCn1c(C)nn(Cc2ccc(C3CCCC3)cc2)c1=O 2325863755 VRXAHUZCGCWEAC-UHFFFAOYSA-N 285.391 3.079 0 50 CGAA O=C1CCC(=O)N1c1ccccc1-c1ccccc1 49464 ITKAGHILXDETET-UHFFFAOYSA-N 251.285 3.007 0 50 CGAA CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(N)nc3C2)cc1 106525 JMMSRJPXFAIOJR-LBPRGKRZSA-N 295.386 3.269 0 50 CGAA CC(=O)Nc1ccc(C[C@@H](C(=O)O)c2ccccc2)cc1 314472 WYQWGXXTRGAWEL-MRXNPFEDSA-N 283.327 3.056 0 50 CGAA CC(C)C(=O)Nc1ccc(-c2nc3cccnc3o2)cc1 452718 LJBHGNHJYLGMLA-UHFFFAOYSA-N 281.315 3.484 0 50 CGAA COCC(=O)Nc1ccc(Nc2ccccc2)cc1 458424 VBAKQZCCDBQSRT-UHFFFAOYSA-N 256.305 3.015 0 50 CGAA COc1cccc(C(=O)N[C@H](C)CCc2ccccc2)c1 860141 VCXOFTBPXAKNEC-CQSZACIVSA-N 283.371 3.446 0 50 CGAA biogenic O=C(NC1CCCC1)c1ccc(Br)s1 1054109 IVZPFXMABMLQLX-UHFFFAOYSA-N 274.183 3.183 0 50 CGAA CCOC(=O)Cn1c2ccccc2c2ccccc21 2164277 LNGTVJADQVHFHN-UHFFFAOYSA-N 253.301 3.358 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1cc(F)ccc1F 3611357 BZIWBFHHOYWLGL-UHFFFAOYSA-N 265.234 3.285 0 50 CGAA CC1=C(C)C[C@@H](C(=O)Nc2ccc(F)cc2)[C@@H](C(=O)O)C1 4724206 ZGBLTHFVCZYUPH-KGLIPLIRSA-N 291.322 3.211 0 50 CGAA Cc1ccccc1NC(=O)CC[C@H](C(=O)O)C(C)C 4831913 NPAZRRGLGKRIFV-LBPRGKRZSA-N 263.337 3.071 0 50 CGAA O=C(/C=C/c1c(F)cccc1Cl)n1cccn1 4894515 SJUZOXDWWWRDMW-AATRIKPKSA-N 250.660 3.029 0 50 CGAA COc1ccc([C@@H](C)NC(=O)C2CCCC2)cc1OC 6741835 LWCHMJSEIPNFPZ-LLVKDONJSA-N 277.364 3.071 0 50 CGAA CCOc1ccc(C(=O)NCc2ccco2)c(OCC)c1 6742045 JMMQQXPBAYITCA-UHFFFAOYSA-N 289.331 3.007 0 50 CGAA CC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1 53026124 AUTPNGXKYQJLBF-UHFFFAOYSA-N 294.398 3.211 0 50 CGAA C/C(=C\c1ccccc1)CN1CCCc2c(cnn2C)C1 414473303 QCQLTECAIWIICG-RVDMUPIBSA-N 281.403 3.272 0 50 CGAA CC(=O)c1cnc(N2c3ccccc3C[C@H]2C)nc1C 9096645 MQSXWIMYRNVMBQ-SNVBAGLBSA-N 267.332 3.070 0 50 CGAA Cc1nsc(NC(=O)N2CC[C@@H](C3CCCCC3)C2)n1 55053129 HDQWFYNZVAOABD-GFCCVEGCSA-N 294.424 3.281 0 50 CGAA Clc1ccc(C2=C[C@@H](c3ccco3)N3NC=NC3=N2)cc1 100486246 KIIANFDRGBARDY-ZDUSSCGKSA-N 298.733 3.233 0 50 CGAA CCn1ncc2c1NC(=O)C[C@@H]2c1ccc(C)c(F)c1C 65387976 CWJQGXKXZPQMPG-GFCCVEGCSA-N 287.338 3.133 0 50 CGAA C/C(=C\c1cc(Cl)ccc1O)CN1CCN(C)[C@@H](C)C1 65404407 DWNBSYAAFBWWTM-RPHSKFLZSA-N 294.826 3.085 0 50 CGAA O=C(NCCc1ccccc1)c1nc2ccccc2s1 22500766 JISRQEYEILGKIE-UHFFFAOYSA-N 282.368 3.269 0 50 CGAA CC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@@H]2CCO[C@H]21 230267363 UKYIHJVSFQCJAC-USXIJHARSA-N 284.403 3.114 0 50 CGAA CC[C@H](NC1CSCCSC1)c1cc(C)ccn1 67675313 IRUSSRIFNNVDCJ-ZDUSSCGKSA-N 282.478 3.279 0 50 CGAA CCn1cc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)n1 2762545 GGKSTLLQLWMJND-UHFFFAOYSA-N 289.766 3.297 0 50 CGAA Cc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 32553481 GFXOOMBZKMSVOU-UHFFFAOYSA-N 254.120 3.341 0 50 CGAA c1ccc2c(c1)CCC(N[C@@H]1CCO[C@@H](C3CC3)C1)CC2 334521955 HXEVKSITGMYHEY-RTBURBONSA-N 285.431 3.481 0 50 CGAA COc1cc(C(=O)O)ccc1NC(=O)CC1=CCCCC1 263079846 ZBEQVSYDVHDLKL-UHFFFAOYSA-N 289.331 3.222 0 50 CGAA O=c1c(C(F)(F)F)cccn1CC1CCCCC1 73921548 AHACTUUZVAUAKE-UHFFFAOYSA-N 259.271 3.447 0 50 CGAA Cc1nccc(N2CCC(c3ccccc3F)CC2)n1 608086531 BIHKEONSTYBJDD-UHFFFAOYSA-N 271.339 3.308 0 50 CGAA N[C@@H](C(=O)O)c1ccc(SCc2ccccc2)cc1 228984174 FUXOGTRQIOTEEA-CQSZACIVSA-N 273.357 3.063 0 50 CGAA O[C@H]1CCCN(c2ncc(-c3ccccc3)s2)CC1 292697325 AJOLJMVZEVQBCO-ZDUSSCGKSA-N 274.389 3.161 0 50 CGAA COC[C@@H]1CCCN1C(=O)Nc1cccc2c1CCCC2 95525744 LQLGZOGGLNDYPE-AWEZNQCLSA-N 288.391 3.208 0 50 CGAA CCc1cc(N[C@H](c2nc(C3CC3)no2)C(C)C)ncn1 95354513 ZRFVQNHYMMBAAS-ZDUSSCGKSA-N 287.367 3.109 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC[C@H]2c2cccnc2)on1 91503927 RDZUUPIVVCWFKD-HNNXBMFYSA-N 299.374 3.245 0 50 CGAA Cc1ccnc(NC[C@H](c2ccccc2)N2CCCCC2)n1 95382320 SVMDTWRFIITMMJ-QGZVFWFLSA-N 296.418 3.424 0 50 CGAA O=C1[C@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]4[C@H]2C(=O)[C@H]2[C@H]1[C@@H]3C1(CCCC1)[C@@H]24 257355518 AZRXJRXNWFADNV-IBULDJJCSA-N 296.410 3.099 0 50 CGAA COCC1(CNC(=O)C2CCCCCC2)CCCC1 456856430 KDARSVFRRKSWMY-UHFFFAOYSA-N 267.413 3.280 0 50 CGAA O=C(O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1 299802250 YJXZAEFKNZLGTB-KRWDZBQOSA-N 297.354 3.097 0 50 CGAA CCCCc1ccc(C(=O)NCc2cncn2C2CC2)cc1 670450018 OEMXBSJZFYBYEB-UHFFFAOYSA-N 297.402 3.491 0 50 CGAA O=C(CC1=CCCCC1)Nc1cn(-c2ccccc2)nn1 1337806241 WDSARJLCJMWRFW-UHFFFAOYSA-N 282.347 3.096 0 50 CGAA COc1c(C)cc(CNCc2ccc(C(=O)O)cc2)cc1C 170090871 VQGIXKPAUSXOKE-UHFFFAOYSA-N 299.370 3.300 0 50 CGAA CCCc1nc(C)c(CN2CC[C@@H](CN)c3ccccc32)o1 641802230 ZYIQOHSHCNVVPZ-AWEZNQCLSA-N 299.418 3.388 0 50 CGAA COc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1F 1506416236 FKCVHBNQDLMQRH-UHFFFAOYSA-N 285.318 3.394 0 50 CGAA N[C@H](c1ccccc1)c1ccccc1Br 20391314 SPVWGVSMLZCEQX-CYBMUJFWSA-N 262.150 3.497 0 50 CGAA in-vitro N[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2c2ccccc2Cl)C1 250198301 PCDWLXFOBVIDMN-ZOWXZIJZSA-N 292.810 3.131 0 50 CGAA c1cn(-c2ccc3c(c2)COC3)c([C@H]2CCCCO2)n1 1772814572 ICQLNIWQLITUBR-OAHLLOKOSA-N 270.332 3.144 0 50 CGAA CSCCC(=O)N[C@@H]1CCCN(C2CCCCCC2)C1 12195009 BKHQYQKPAZNUKQ-CQSZACIVSA-N 298.496 3.043 0 50 CGAA COCCSc1ccccc1C(=O)Nc1cccnc1 12513655 XCBDSQKBFIOLEB-UHFFFAOYSA-N 288.372 3.072 0 50 CGAA Cc1n[nH]cc1-c1nc(Cc2ccc(F)cc2Cl)no1 19850204 MUTGCBYCGIQCCH-UHFFFAOYSA-N 292.701 3.151 0 50 CGAA C[C@H](CN(C)C)n1ccnc1-c1ccc2ncccc2c1 1857694119 BLHCBYCQQDZEED-CYBMUJFWSA-N 280.375 3.221 0 50 CGAA Cc1cc(O)nc(C(=O)N(C2CCC(C)CC2)C2CC2)c1 408391228 CFZWESKMBDUQMB-UHFFFAOYSA-N 288.391 3.279 0 50 CGAA Cc1noc(C)c1C(=O)N1CC[C@H]1c1ccc(F)cc1 618051223 MPQSAGUBEUTKKW-ZDUSSCGKSA-N 274.295 3.018 0 50 CGAA CCC(=O)Nc1nc2ccccc2n1CCc1ccccn1 352281097 XNCNQSNDNANIRM-UHFFFAOYSA-N 294.358 3.023 0 50 CGAA CCOc1ccc2[nH]c(=NCc3ocnc3C)sc2c1 1875273665 YXGMDOQMBHTNTE-UHFFFAOYSA-N 289.360 3.025 0 50 CGAA O=C(NC[C@@H]1CCCC1(F)F)c1ccc2cc[nH]c2c1 335414941 FUCHANFDPMFINM-LBPRGKRZSA-N 278.302 3.333 0 50 CGAA Cc1nc([C@H](C)NC2CSCCSC2)c(C)s1 584897788 BFEAUPXOOHWVMZ-QMMMGPOBSA-N 288.507 3.259 0 50 CGAA c1sc(SCCc2nn[nH]n2)nc1C1CCCCC1 2325823765 DGYQXKJEPWVEOE-UHFFFAOYSA-N 295.437 3.039 0 50 CGAA Cc1ccc(OCC(=O)N(C)c2ccccc2)cc1C 318971 YFNRPNUIXMFNLE-UHFFFAOYSA-N 269.344 3.345 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2 339927 HWBAYYDSIVJAOO-ZDUSSCGKSA-N 297.354 3.166 0 50 CGAA Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1 359118 LDUQIFNJWMVMQZ-UHFFFAOYSA-N 298.411 3.441 0 50 CGAA CCOC(=O)c1ccc(OC)c(OCc2ccccc2)c1 391613 IBBLCEDNTLDNJV-UHFFFAOYSA-N 286.327 3.451 0 50 CGAA CCOc1cccc(N2C(=O)c3ccc(F)cc3C2=O)c1 406372 JWMUCSNBZYKTIU-UHFFFAOYSA-N 285.274 3.025 0 50 CGAA C[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1 572370 AONULZXDXUOQLH-GFCCVEGCSA-N 255.317 3.266 0 50 CGAA CCC(CC)c1nnc(NC(=O)c2ccco2)s1 617503 ULQMNFNLWKDCRD-UHFFFAOYSA-N 265.338 3.287 0 50 CGAA COCCCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 2817054 BWCDCIOKZHNPMQ-DHZHZOJOSA-N 275.392 3.150 0 50 CGAA C[C@H](NC=O)c1nc2ccccc2n1Cc1ccc(F)cc1 4810181 XUGMIVOKGHRUIL-LBPRGKRZSA-N 297.333 3.031 0 50 CGAA CCNC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 8292363 CXIPJVVHTIXGLF-ZDUSSCGKSA-N 269.344 3.257 0 50 CGAA COC(=O)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 8700549 IMQPCUGJFLINEV-UHFFFAOYSA-N 280.327 3.310 0 50 CGAA Nc1nn(C(=O)[C@H]2C[C@H]2c2ccccc2)c2ccccc12 252490974 LGVOLYKDNGKQIJ-KBPBESRZSA-N 277.327 3.062 0 50 CGAA Cc1cc(-n2nc(C3CC3)nc2C[C@H]2C=CCC2)ccn1 65381733 MOIXCRLGOOJFAA-ZDUSSCGKSA-N 280.375 3.357 0 50 CGAA COC(=O)CSc1c(Cl)cccc1Cl 37374528 DVMFKJNFTDWVBP-UHFFFAOYSA-N 251.134 3.259 0 50 CGAA C=CC(=O)N1CCc2sccc2[C@@H]1c1cccs1 328597224 GAGKHQAODAWSLL-CQSZACIVSA-N 275.398 3.470 0 50 CGAA Cc1ccccc1CC(=O)N1CC[C@@H](Nc2ccccc2)C1 363386025 IZHABYRXHUNUOU-GOSISDBHSA-N 294.398 3.251 0 50 CGAA Cc1ccc(CC(=O)N2CCc3cccc(F)c32)cc1 491006727 TUCMLPJYVCGBHH-UHFFFAOYSA-N 269.319 3.266 0 50 CGAA Cc1cc(C(=O)N(Cc2nccn2C)C(C)C)sc1C 71755520 XOXMZBLNOPIONI-UHFFFAOYSA-N 291.420 3.149 0 50 CGAA Cc1cc(O)c(C(=O)N(C)[C@@H]2CCCc3ccccc32)cn1 318753036 VDCYWRINXXNETI-MRXNPFEDSA-N 296.370 3.245 0 50 CGAA CCn1c(CN(C)[C@@H](C)c2ccon2)nc2ccccc21 216291098 RSZUKVYRDRYLBQ-LBPRGKRZSA-N 284.363 3.237 0 50 CGAA O=C(Cc1cccc(F)c1)N1CC(Cc2ccccc2)C1 378498405 RTCHJMYQDMKNQB-UHFFFAOYSA-N 283.346 3.069 0 50 CGAA CC1(C)CCc2ccccc2[C@@H](NCc2nccc(N)n2)C1 241515508 OFXMFVYIQNZRIE-HNNXBMFYSA-N 296.418 3.252 0 50 CGAA Cc1ccc(-n2ccnc2-c2nccn2C)c(Cl)c1 71763863 LLVHGQZSNZQWDP-UHFFFAOYSA-N 272.739 3.235 0 50 CGAA COCc1cc(CN(C)Cc2ccco2)ccc1OC 223848832 DIYLEEVRLCKXID-UHFFFAOYSA-N 275.348 3.067 0 50 CGAA CCOc1ncc(CNCCc2ccc(F)cc2)s1 45205470 YSIORQSWWCIDAP-UHFFFAOYSA-N 280.368 3.013 0 50 CGAA Brc1ccc(-c2ccc3[nH]ccc3c2)nn1 146587311 NWKSIGHZLSVXPQ-UHFFFAOYSA-N 274.121 3.387 0 50 CGAA C[C@H]1CCCN1Cc1ccc(OCCCn2ccnc2)cc1 243893330 APXGNXZXXSNRAI-INIZCTEOSA-N 299.418 3.337 0 50 CGAA O=C1[C@@H]2C[C@H]3C(=Cc4ccccc4)[C@H]4C[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@@H]41 257356501 INRYWRMINONLTJ-ANFMHUHESA-N 262.352 3.417 0 50 CGAA Cn1ccnc1CN1CCC(c2c[nH]c3ccccc23)CC1 299598975 LVHWZRNQJDKLTI-UHFFFAOYSA-N 294.402 3.281 0 50 CGAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cccc(Cl)c1 239305967 GFWRORRWALMWRD-RBJBARPLSA-N 293.750 3.025 0 50 CGAA CCCC1(CNc2ncc(F)c(OC)n2)CCC1 534589556 JUMDZJPZDWTPCW-UHFFFAOYSA-N 253.321 3.007 0 50 CGAA CC(C)c1ccc(CCCN[C@H]2CCNC(=O)CC2)cc1 634962402 SGCNGWKESAMYNG-QGZVFWFLSA-N 288.435 3.001 0 50 CGAA CCOC(=O)C1(c2ccc(Br)cc2)CC1 65337075 KCCISTCYYRKGFF-UHFFFAOYSA-N 269.138 3.044 0 50 CGAA in-vitro O=C(CCc1cccc2ccccc12)NC1CCOCC1 864938704 LQCBAWXSZDJTLF-UHFFFAOYSA-N 283.371 3.068 0 50 CGAA Fc1cc(OC[C@H]2C[N@]2CC2CC2)cc(-c2cccnc2)c1 1875381386 SSUUYIYFNSOERV-UTKZUKDTSA-N 298.361 3.361 0 50 CGAA CP(C)(=O)c1cccc(C(=O)Nc2ccccc2)c1 1875329473 XMZRLHCVEJRNEE-UHFFFAOYSA-N 273.272 3.187 0 50 CGAA C[C@@H](c1ccc2c(c1)CCCC2)N(C=O)Cc1ccon1 1875325863 VRCRKTNRLALBFJ-ZDUSSCGKSA-N 284.359 3.273 0 50 CGAA Cc1cnc(CNc2ccn([C@@H](C)c3ccccc3)n2)o1 877088818 JGRNHMIEJZOHMC-ZDUSSCGKSA-N 282.347 3.401 0 50 CGAA C[C@@H](N)[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)s2)C1 269288210 TVXJXEJYOIBZCF-HOGLGZINSA-N 298.839 3.001 0 50 CGAA Cc1ccsc1CN1C[C@H](C(C)C)[C@@H](N(C)C)C1 1565505760 JFTVEPAYRQIBGE-KGLIPLIRSA-N 266.454 3.075 0 50 CGAA C[C@H](NC(=O)N(C)CCO)c1ccc(-c2ccccc2)cc1 271036858 QODHZXZQUZSMRY-AWEZNQCLSA-N 298.386 3.048 0 50 CGAA FC(F)(F)c1cnc(N2CCOC3(CCCC3)C2)s1 276681478 FZHFUBCJEAXMMX-UHFFFAOYSA-N 292.326 3.311 0 50 CGAA O=C(C[C@@H]1C=CCC1)N(c1ccccc1)[C@H]1CCOC1 170612118 YBWWHFFJTNWJDS-ZBFHGGJFSA-N 271.360 3.165 0 50 CGAA O=C(Nc1ccc(O)c(Cl)c1)Nc1nccs1 190910560 PCNUVIGWSWRIPY-UHFFFAOYSA-N 269.713 3.146 0 50 CGAA CC[C@H](C)n1nc(C)cc1NC(=O)CCc1ccncc1 1529151264 AIKXOSYJMCAOAV-ZDUSSCGKSA-N 286.379 3.129 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]21 1704330066 VSTCFGOJWAJPOJ-OSAQELSMSA-N 280.799 3.112 0 50 CGAA Cc1cc(O)cc(=O)n1Cc1cccc(-c2nccs2)c1 1547200776 FCWWXZQVEQNNIL-UHFFFAOYSA-N 298.367 3.034 0 50 CGAA C[C@H](CCO)CN[C@H]1CCCCC1=C(Cl)Cl 1875273798 JGLGMYWQAQXXSN-KOLCDFICSA-N 266.212 3.226 0 50 CGAA Clc1ccc(-c2nnc3n2CCCCC3)s1 1772810375 LJFACRNVPCSYKN-UHFFFAOYSA-N 253.758 3.386 0 50 CGAA S=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n12 5556711 FQMBNTVAHPCSBG-UHFFFAOYSA-N 280.356 3.395 0 50 CGAA CC(=O)c1c(C)nn(C(=O)c2ccccc2)c1C(F)(F)F 5060380 GDGZLYRSJVCKME-UHFFFAOYSA-N 296.248 3.101 0 50 CGAA CCOP(=O)(OCC)[C@@H](O)c1ccc(C)cc1 5905507 LVSUDBVMQHGXBF-GFCCVEGCSA-N 258.254 3.252 0 50 CGAA Clc1cccc(Cl)c1CSc1ncn[nH]1 12082601 RSHYOPOWDWRANC-UHFFFAOYSA-N 260.149 3.404 0 50 CGAA CCOc1ccccc1NC(=O)c1c(CC)noc1C 13326280 HEPWXIVVSJFFSJ-UHFFFAOYSA-N 274.320 3.196 0 50 CGAA Cc1cc(OC(F)(F)F)cc(Br)c1N 15443785 OGRXIDYCCDPMCE-UHFFFAOYSA-N 270.048 3.238 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N1C[C@H](C)O[C@H](C)C1 18155341 MHQRHRMJRBCTQX-AOOOYVTPSA-N 282.771 3.290 0 50 CGAA COc1ccccc1/C=C1\N=C(c2ccc(C)cc2)OC1=O 4588586 UQYOZVHTVFHXGJ-PTNGSMBKSA-N 293.322 3.348 0 50 CGAA O=C(O)c1ccoc1CN1CCC(Cc2ccccc2)CC1 314238632 OVZCIRVYFLNLGL-UHFFFAOYSA-N 299.370 3.433 0 50 CGAA C[C@H](C(=O)N(C)c1ccccc1)N1CCCc2occc2C1 344240952 VYGSCUKABRYQOL-CQSZACIVSA-N 298.386 3.079 0 50 CGAA CCc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1 376285 NNUQRNQKMGINAD-KBPBESRZSA-N 275.348 3.079 0 50 CGAA CC[C@H](NC(=O)c1cccnc1)c1ccc(C)cc1 6699541 JAGFQBJCGCVEOJ-HNNXBMFYSA-N 254.333 3.271 0 50 CGAA CN(Cc1ncon1)Cc1cccc(Cl)c1Cl 670439714 OUUXFILTPXIWCX-UHFFFAOYSA-N 272.135 3.008 0 50 CGAA Cc1ccccc1Cn1c([C@H](C)O)nc2ccccc21 128841 CIOSEZQJAYQZKU-ZDUSSCGKSA-N 266.344 3.446 0 50 CGAA C[C@@H](O)c1ccc(-c2cc(N)cc3c2OCCCO3)cc1 2325773093 SCTYNCONFFFJNX-LLVKDONJSA-N 285.343 3.150 0 50 CGAA OCCc1ccc(OCc2ccc3cnccc3c2)cc1 2325854931 AIXSSAIYVUEKNR-UHFFFAOYSA-N 279.339 3.349 0 50 CGAA c1ccc2cc(CNC3=NCCN3CC3CC3)ccc2c1 2325863425 JFJACPLXQRDVHR-UHFFFAOYSA-N 279.387 3.011 0 50 CGAA Cn1cc(N=c2[nH]c3c(C(F)(F)F)cccc3s2)cn1 2325880153 WWTMZNPSLWDRDP-UHFFFAOYSA-N 298.293 3.214 0 50 CGAA COc1ccc(NC(=S)N2CCCCCC2)cc1OC 72985 AVPHBMHPZUOFIV-UHFFFAOYSA-N 294.420 3.277 0 50 CGAA OC[C@@H]1CCCN1Cc1ccc2c(c1)Cc1ccccc1-2 212877 DYNMLOCMGWRQBQ-KRWDZBQOSA-N 279.383 3.215 0 50 CGAA Cc1c(-c2ccccc2)oc(-c2ccccc2O)[n+]1[O-] 389958 ZXPQIJKNUPAYRV-UHFFFAOYSA-N 267.284 3.261 0 50 CGAA O=C(O)c1ccccc1C(=O)Nc1ccccc1Cl 398306 HTQXDQHRVQQKQH-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA COC(=O)Cn1c(=S)sc2cccc(Cl)c21 405836 AANNRNSJNUANAY-UHFFFAOYSA-N 273.766 3.259 0 50 CGAA O=C(Nc1ccccn1)c1ccccc1Br 563225 KBACMICFUBWEEV-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA O=C(c1cc(Br)ccc1Cl)N1CCCC1 621035 VBZNCJRYBJPZDV-UHFFFAOYSA-N 288.572 3.339 0 50 CGAA O=C(c1ccccc1)c1ccc(Br)cn1 2541712 LTXZWEQLVKTQRI-UHFFFAOYSA-N 262.106 3.075 0 50 CGAA COc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)cc1 2836209 QLMWOPNKEGXZME-UHFFFAOYSA-N 292.356 3.080 0 50 CGAA CCCCOc1ccc(C(=O)NCc2cccnc2)cc1 2995363 FHYDLGGZKRYKGS-UHFFFAOYSA-N 284.359 3.191 0 50 CGAA Cc1noc(C)c1C(=O)Nc1ccccc1Cl 3533488 LTDKZDBJVSQGMG-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA CCCc1cn(C2CCN(C[C@@H](C)CCC)CC2)nn1 55392864 MYJPIJWUVRCRRM-AWEZNQCLSA-N 278.444 3.304 0 50 CGAA Cc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccco1)N2 100800415 IIKUYWSKSIROCV-CQSZACIVSA-N 278.315 3.236 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)Nc1ccccc1 114995361 KFYQUFBSAVUYNU-INIZCTEOSA-N 267.328 3.329 0 50 CGAA Cc1ccsc1CN(Cc1ccccn1)Cc1cnc[nH]1 55254295 LYELBWUEBZJYRE-UHFFFAOYSA-N 298.415 3.377 0 50 CGAA O=C(Nc1ccccc1)c1cccc(NC(=O)C2CC2)c1 28090522 PORYEWZIEGPVOX-UHFFFAOYSA-N 280.327 3.287 0 50 CGAA CCN(Cc1ccccc1)C(=O)Cc1cccs1 30563 JBZSZBFGNMBWAR-UHFFFAOYSA-N 259.374 3.339 0 50 CGAA Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cnn1C 2758405 AOXNXIXFUUSUHX-UHFFFAOYSA-N 284.146 3.288 0 50 CGAA CCCn1ccnc1CN1CCCC[C@@H]1c1cc(C)on1 215544425 JYCYUTMAXQMWSG-OAHLLOKOSA-N 288.395 3.317 0 50 CGAA Fc1cccc(-c2nccn2CC[C@@H]2CCCCN2)c1F 72432841 NFJFXTNOJIFXQH-LBPRGKRZSA-N 291.345 3.361 0 50 CGAA CC(C)n1cc(C(=O)N2CCCC[C@H]2c2cccnc2)cn1 72473796 HOCFZZSVWQOGHG-INIZCTEOSA-N 298.390 3.226 0 50 CGAA Cc1cc(=O)c2ccccc2n1CC[C@@H](O)c1ccccc1 95354211 GUHOUAWSGQFWBI-GOSISDBHSA-N 293.366 3.434 0 50 CGAA O=C(CC(=O)NC1CCCCCC1)NC1CCCCCC1 244257594 WKSMRTWHFNCALQ-UHFFFAOYSA-N 294.439 3.055 0 50 CGAA Fc1cccc(C2(CN[C@@H]3CCOC3)CCCC2)c1 534676026 GWYCLZCKSYIXHQ-OAHLLOKOSA-N 263.356 3.016 0 50 CGAA CCCC(=O)N[C@H](C)c1ccc(Br)cc1 439347 LSCLBOJFULJYKQ-SECBINFHSA-N 270.170 3.426 0 50 CGAA Cc1cc(C)c2c(CC(=O)Nc3ccnc(O)c3)coc2c1 1940193562 XFRXWCUQINDDQY-UHFFFAOYSA-N 296.326 3.331 0 50 CGAA Cc1cc2cc(NC(=O)c3cnn(C)c3C)ccc2o1 952971132 RJGHUTZBIDCEIP-UHFFFAOYSA-N 269.304 3.035 0 50 CGAA Cc1ncc([C@@H](C)Nc2cnn(CC(C)C)c2)c(C)n1 272014325 MJLNYNKRQGKSBF-GFCCVEGCSA-N 273.384 3.119 0 50 CGAA CC(C)[C@@H](NC/C=C/c1ccc(Cl)cc1)C(=O)O 170090819 RGXMSAXRMGYBAX-ITDFMYJTSA-N 267.756 3.052 0 50 CGAA CC(C)Oc1ccc(NC(=O)[C@@H]2CCOC2)c(Cl)c1 188311121 WBYZABFFEGPNPX-SNVBAGLBSA-N 283.755 3.102 0 50 CGAA Cc1ccc(NC(=O)Cn2cnc(C(C)C)c2)c(C)c1 585132980 LDCPNGBMZFXBSQ-UHFFFAOYSA-N 271.364 3.262 0 50 CGAA CCN(C)c1ccnc(N[C@@H](C)Cc2ccsc2)n1 1529191475 ZRIJWLFTBHKECA-NSHDSACASA-N 276.409 3.037 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1ncccc1C(=O)N(C)C 1772706403 RTXORVNWOWRNHA-UHFFFAOYSA-N 290.750 3.118 0 50 CGAA O=S(=O)(NCc1ccccc1)c1cccc2ccccc12 11613738 ZCMTYVMLHHPNJB-UHFFFAOYSA-N 297.379 3.318 0 50 CGAA O=C1Nc2ccccc2/C1=C\c1cnc(Cl)s1 12960763 CXXBPMBIVOSXGK-WEVVVXLNSA-N 262.721 3.289 0 50 CGAA CCCn1ncc2[nH]c(-c3ccc(F)c(OC)c3F)nc21 19336792 VAWDDLWGYXJGNX-UHFFFAOYSA-N 292.289 3.123 0 50 CGAA FC1(F)CCCN(c2cncc(Br)c2)C1 169725528 VQCPQXZNICFERA-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA COCCNc1ccccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 225386230 VFIOVXPDWGBMKR-IHRRRGAJSA-N 288.391 3.120 0 50 CGAA COC(=O)c1cccc(-c2ccc(C(OC)OC)cc2)c1 616582570 AZGLDRKSTPEZST-UHFFFAOYSA-N 286.327 3.432 0 50 CGAA Cn1nc(NCc2ccnn2C2CCC2)c2ccccc21 902689857 VGIOOYWYBAIZRJ-UHFFFAOYSA-N 281.363 3.107 0 50 CGAA O[C@@H](CN1CCC[C@@H]1Cc1ccccc1Cl)C1CC1 838796693 KLZZHYBQKVWNIS-ZBFHGGJFSA-N 279.811 3.118 0 50 CGAA O=C(CCc1c[nH]c2ccccc12)NCc1ccco1 269721 RMJKQZLPANPENR-UHFFFAOYSA-N 268.316 3.010 0 50 CGAA COc1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1Cl 2100540740 ODWBNNLCEHBBHL-UHFFFAOYSA-N 278.739 3.140 0 50 CGAA COc1ccc(N[C@@H]2CCCc3ccc(O)cc32)cn1 234998521 REZMZOXQUNSTHK-OAHLLOKOSA-N 270.332 3.285 0 50 CGAA COC(=O)c1ccc(N2Cc3ccccc3CC2=N)cc1 139603 XEZTYFAZVBMLRG-UHFFFAOYSA-N 280.327 3.013 0 50 CGAA Cc1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)O)nn12 275878 XOOSRAYRJANDGK-UHFFFAOYSA-N 287.706 3.056 0 50 CGAA COc1ccc(CNc2cccc(N(C)C)c2)cc1 279506 BFMNQBWQKKPISK-UHFFFAOYSA-N 256.349 3.373 0 50 CGAA Cc1cccc(-c2nc3cc(C)ccn3c2C=O)c1 1527454 WWGOSQZQZADXEJ-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA CCCSc1nnc2c(n1)O[C@H](C)Nc1ccccc1-2 2472636 DNLAJTXTCJCREQ-SECBINFHSA-N 288.376 3.191 0 50 CGAA O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)cc1 3526185 NUJWCRCKGYDKOU-UHFFFAOYSA-N 298.273 3.233 0 50 CGAA Cc1nnc2c(SCc3ccco3)nc3ccccc3n12 6703044 PKWZIQXNKXYKKY-UHFFFAOYSA-N 296.355 3.471 0 50 CGAA CCC1CCC(CNC(=O)c2conc2C2CC2)CC1 225504072 WZHMLVSPQCSUQK-UHFFFAOYSA-N 276.380 3.498 0 50 CGAA Fc1c(Cl)cccc1-c1noc([C@@H]2CCCO2)n1 225605265 FHLWFYGWQITMJP-VIFPVBQESA-N 268.675 3.381 0 50 CGAA CCC(=O)Nc1ccc(Cl)c(C(=O)OC(C)C)c1 9879702 GDJOFYZWPYSIIH-UHFFFAOYSA-N 269.728 3.254 0 50 CGAA Cc1nc(NC[C@@H](C)c2ccccc2)c2nc(C)oc2n1 55413118 SDEAQTJXDIYSGS-SNVBAGLBSA-N 282.347 3.450 0 50 CGAA O=C(NCc1ccco1)c1ccc([C@H]2CCCO2)s1 20907901 KIFWCDNVJSETJY-LLVKDONJSA-N 277.345 3.123 0 50 CGAA CCc1nc2nccc(-c3ccc(Cl)cc3)n2n1 67320717 BFUZDNYEIMGEPO-UHFFFAOYSA-N 258.712 3.007 0 50 CGAA Cc1nc(CN(C)Cc2cccc(-c3ccco3)c2)no1 65393894 MMMBGEFKDLZXQL-UHFFFAOYSA-N 283.331 3.270 0 50 CGAA COc1ccccc1CSc1ccccc1NC(N)=O 120558773 DLWNXVSGQHQAOH-UHFFFAOYSA-N 288.372 3.478 0 50 CGAA C[C@@H](NC(=O)c1cc2ccccc2s1)c1ccnc(O)c1 355249437 BYPICKKXRSDHPH-SNVBAGLBSA-N 298.367 3.493 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3ccccc3C(N)=O)c2)n1 67881216 PMUFAPKSYAXDTG-UHFFFAOYSA-N 291.354 3.255 0 50 CGAA O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1F 4721460 GZIFZEFIPOUTFF-UHFFFAOYSA-N 281.290 3.264 0 50 CGAA C[C@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1 72407331 VVUHXXHZUMMGOT-ZDUSSCGKSA-N 275.392 3.015 0 50 CGAA CC(C)C[C@]1(CO)CCCN(Cc2ccncc2Cl)C1 215342897 OECOUSUJBCKWBE-MRXNPFEDSA-N 296.842 3.356 0 50 CGAA Cc1nccn1CCCNCC[C@@H](C)CCCC(C)(C)O 32547883 SAFBJMPFHZSTAL-HNNXBMFYSA-N 295.471 3.139 0 50 CGAA O=C([C@@H]1CCc2cccnc21)N1CCCC12CCCCC2 335115061 ATZQWAWCYJZKAA-OAHLLOKOSA-N 284.403 3.437 0 50 CGAA CC[C@H]1[C@@H](C)C[C@@H]2[C@H]1C(=O)C[C@H]1[C@@H]2CCC1(OC)OC 71786243 JPHPRAHEHKLXCB-ANGPLYBPSA-N 280.408 3.273 0 50 CGAA COCCC[C@@H]1CCCCN1Cc1cc(CC(C)C)[nH]n1 77323714 QUGFDOLXZQBDOP-KRWDZBQOSA-N 293.455 3.389 0 50 CGAA O=C(c1c(F)ccc(F)c1Br)C(F)(F)F 40571907 OFYMBJSPBDSBED-UHFFFAOYSA-N 288.997 3.472 0 50 CGAA COc1cc(CN(C)[C@H]2CCCc3cccnc32)ccc1O 225670636 VWVKMUAHXFXXCY-HNNXBMFYSA-N 298.386 3.305 0 50 CGAA O=C(Nc1cccc2cccnc12)c1cnn2c1CCCC2 179068391 ZDWSDTBUTLHVHZ-UHFFFAOYSA-N 292.342 3.020 0 50 CGAA CCCCc1ccc(NC(=O)NCc2cc(C)[nH]n2)cc1 96180658 VNNXKQMGRHJQMT-UHFFFAOYSA-N 286.379 3.382 0 50 CGAA CCC[C@H]1CCCCN1Cc1cc(C(N)=O)cs1 184233721 ZBUVMLBJLONKOB-LBPRGKRZSA-N 266.410 3.002 0 50 CGAA CSCCC(=O)N[C@H](CC(C)(C)C)c1cccnc1 534656881 VCAJMPBGOBPVLM-CYBMUJFWSA-N 280.437 3.428 0 50 CGAA CCN(C(=O)c1cnn(C2CC2)c1)c1cccc(C)c1F 876315305 MIYWRGGVFJXUQC-UHFFFAOYSA-N 287.338 3.332 0 50 CGAA Fc1ccccc1CC1CCN(Cc2cncnc2)CC1 271149900 CLZBNTULIXKGSZ-UHFFFAOYSA-N 285.366 3.070 0 50 CGAA CC[C@H]1C=CCN1Cc1cn(C)nc1-c1ccccc1 952973836 BSVCPPCKXNPEIU-INIZCTEOSA-N 267.376 3.238 0 50 CGAA COc1cccc([C@@H]2CCCN2Cc2nccs2)c1 243956891 CDYNJHISXWLGRG-AWEZNQCLSA-N 274.389 3.489 0 50 CGAA CCCCCn1ccc(=O)c2cnc(Cl)cc21 408525088 KKOKZEUVXRTSKI-UHFFFAOYSA-N 250.729 3.240 0 50 CGAA Clc1cnc(Oc2cnc3ccccc3c2)nc1 191861480 FGJOOFIFGGDORM-UHFFFAOYSA-N 257.680 3.471 0 50 CGAA CCCn1nc(C)c(NC(=O)c2cncc(Cl)c2)c1C 1506420480 FIEDHFABSNLHOG-UHFFFAOYSA-N 292.770 3.211 0 50 CGAA CCOC(=O)CCc1ccc(Br)c(F)c1 205586313 ORQMPFCLEVUROV-UHFFFAOYSA-N 275.117 3.084 0 50 CGAA in-vitro O[C@H]1CN(CC2CC2)CC[C@@H]1c1ccc2ccccc2c1 212883682 CGZJCXKAURYNIJ-MOPGFXCFSA-N 281.399 3.400 0 50 CGAA CC(C)NS(=O)(=O)c1ccc(C2CCCCC2)cc1 1018876 YJLWTADXKAWEMS-UHFFFAOYSA-N 281.421 3.421 0 50 CGAA CN(C)C(=O)c1ccc(-c2cc(Cl)c(O)cc2F)o1 1772709932 TURHJXAYZAMAKH-UHFFFAOYSA-N 283.686 3.147 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1 13520361 MKDXLMFSNDULMT-UHFFFAOYSA-N 263.728 3.119 0 50 CGAA NC(=O)CC12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 18099504 VGLSVSSKSIKWQA-MWABVPJASA-N 269.388 3.400 0 50 CGAA Cc1c(C(=O)N2CC[C@H]2c2ccc(F)cc2)ccn1C 618046095 RMCDNIZPGUQMHC-HNNXBMFYSA-N 272.323 3.060 0 50 CGAA COc1cccc(CNc2nc3ccccc3n2C)c1 532723 KXIBYJTZORXMHX-UHFFFAOYSA-N 267.332 3.194 0 50 CGAA O=C(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1 4290056 ILKUXPUXDAVXDS-UHFFFAOYSA-N 254.182 3.474 0 50 CGAA in-vitro Fc1ccccc1OCCN1CCc2ccccc2C1 20324886 SXMHAXCJGOFWPN-UHFFFAOYSA-N 271.335 3.263 0 50 CGAA Cc1cc(C(F)(F)F)nn1CC[C@H]1CCCCN1C 906506806 BURKJLIYUUVDNR-LLVKDONJSA-N 275.318 3.085 0 50 CGAA CC[C@H](C)NC(=O)[C@H](C)Oc1ccccc1Cl 13709571 DJBUQFJJIBQYJP-UWVGGRQHSA-N 255.745 3.022 0 50 CGAA CC[C@H](C)CN(C)CC(=O)N1CCC[C@@H]2CCCC[C@H]21 230210216 VMEBZONBCVZZPH-HRCADAONSA-N 280.456 3.146 0 50 CGAA COc1ccc(CNC(=O)c2ccc(F)cc2Cl)cc1 6378212 DJAIRIVDOZUYGQ-UHFFFAOYSA-N 293.725 3.418 0 50 CGAA CCc1nc(CN2CCC3(CCOCC3)CC2)cs1 375276806 HSTBELVUFSFEPE-UHFFFAOYSA-N 280.437 3.098 0 50 CGAA Clc1cccc(CNCCc2ccc3c(c2)OCO3)c1 19787199 PXQKAYIIJFWUCX-UHFFFAOYSA-N 289.762 3.401 0 50 CGAA Cc1cccc(CCOC(=O)c2cccc3ncccc23)n1 2325854074 NGIMNJDROROFFN-UHFFFAOYSA-N 292.338 3.338 0 50 CGAA COc1ccc(OCCN[C@@H]2CCC[C@@H](OC)CC2)cc1 885908502 TUOIUNXMZUTJCK-HUUCEWRRSA-N 293.407 3.011 0 50 CGAA CCC[C@H](C)NC(=O)Cc1ccc(Br)cc1 30773 SYJNQVVJDWSJRA-JTQLQIEISA-N 284.197 3.296 0 50 CGAA CCN(CC)Cc1oc(-c2ccccc2)cc1C(=O)O 376459 HKHTZGVVVJKHIW-UHFFFAOYSA-N 273.332 3.487 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)NCc1ccc(Cl)cc1 408623 HYVWRJMMKPISMH-LBPRGKRZSA-N 289.762 3.424 0 50 CGAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 433776 WFNVXFRDAXSIMW-UHFFFAOYSA-N 289.718 3.250 0 50 CGAA CC[C@@H](C)[C@H](C(=O)NCCSC)c1ccccc1 2159907 YZFTWMHPDXHCPE-OCCSQVGLSA-N 265.422 3.296 0 50 CGAA OCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 4942886 BCNIROLOCVZMEX-UHFFFAOYSA-N 286.158 3.335 0 50 CGAA COc1ccc(-c2noc(C(C)(C)C)n2)cc1OC 6697135 ZADIRNWGMVIFMQ-UHFFFAOYSA-N 262.309 3.051 0 50 CGAA CC[C@@H](CO)NCc1ccc(OCc2ccc(C)cc2)cc1 6747605 MGQZRRSVIOLXOP-SFHVURJKSA-N 299.414 3.435 0 50 CGAA CN(C)C1(CNC(=O)c2cccc(Cl)c2)CCCCC1 8673972 JFSYYIJPVLTYHL-UHFFFAOYSA-N 294.826 3.334 0 50 CGAA in-vitro CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCC1CCCC1 248165068 ZKIYXZLZRXHENG-HZPDHXFCSA-N 278.440 3.042 0 50 CGAA Cc1cc(OCCCN2CCOCC2)ccc1C(C)C 20117982 QWBNGDZXRISASR-UHFFFAOYSA-N 277.408 3.220 0 50 CGAA COc1cc(Br)cc2c1OC(C)(C)C2 118648959 OGILBWDENDRZEF-UHFFFAOYSA-N 257.127 3.171 0 50 CGAA Nc1ccc(Oc2ccc(Cl)nn2)c(Cl)c1 309206174 CKDZTPGNNTWOIU-UHFFFAOYSA-N 256.092 3.158 0 50 CGAA CCC[C@H]1COCCN1Cc1ccc(OC)cc1C 216236449 RQSNVDGJIYVFLW-HNNXBMFYSA-N 263.381 3.005 0 50 CGAA Cc1ccc(-c2nccn2Cc2cncn2CC(C)C)o1 72425010 MEVLSTOXZVZMQU-UHFFFAOYSA-N 284.363 3.352 0 50 CGAA CN(C)Cc1cc(NC(=O)C2CC=CC2)ccc1Cl 253397018 GNSDFBVODWETJX-UHFFFAOYSA-N 278.783 3.306 0 50 CGAA CSc1cccc(CN(C)Cc2cn[nH]c2C)c1 215275458 RTTFKDFLIPGNNS-UHFFFAOYSA-N 261.394 3.072 0 50 CGAA O=C(CCc1ccc(F)cc1)N1CCC[C@H]1C1CC1 363475611 QCIPJMRFPLGBTM-HNNXBMFYSA-N 261.340 3.159 0 50 CGAA Cc1cc([C@H]2CCCCN2C(=O)c2ccsc2)no1 219785996 IHFFVGGFGQRKLT-CYBMUJFWSA-N 276.361 3.412 0 50 CGAA O=C(Nc1nc2ccccc2s1)[C@H]1CC12CCOCC2 372711685 AWACZFDZMXSPMO-SNVBAGLBSA-N 288.372 3.052 0 50 CGAA OC[C@@H]1CCCCC[C@H]1Nc1nc2cc(F)ccc2o1 129970067 ZGHPFFLHZJPRDX-CMPLNLGQSA-N 278.327 3.320 0 50 CGAA Clc1cnccc1CN1CCCC[C@@H]1CN1CCCC1 215945873 BDFCGYHTHASVHB-OAHLLOKOSA-N 293.842 3.185 0 50 CGAA O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(c2ccncc2)CC1 222379551 UOQRHOOFEYPRCY-JLSDUUJJSA-N 296.414 3.390 0 50 CGAA CC1(C)CN(c2cc(CO)ccn2)C[C@@H]1c1ccccc1 426537458 JBBXIMCLLUOXPC-MRXNPFEDSA-N 282.387 3.204 0 50 CGAA Cc1cc(C)nc(-c2cccc(CN3CCOCC3)c2)c1 96162456 RFOWQXPXBPPAQK-UHFFFAOYSA-N 282.387 3.198 0 50 CGAA CCc1cc(C(=O)N2CCCC[C@H]2CCCOC)ccn1 91537004 YKMXOIZUYKDUHP-INIZCTEOSA-N 290.407 3.065 0 50 CGAA Cc1nc(N(C)Cc2ccoc2)c2ccsc2n1 95389211 FEZOAXSVPVCUJF-UHFFFAOYSA-N 259.334 3.229 0 50 CGAA CCCn1ncc(C(=O)N2CCC[C@H]2c2ccco2)c1C 91952094 SERWQDZZPCAMPZ-AWEZNQCLSA-N 287.363 3.172 0 50 CGAA O=C(CCC(F)(F)F)N1CCCc2ccccc2C1 266311751 GIAAWBTZTXMNAT-UHFFFAOYSA-N 271.282 3.304 0 50 CGAA CC(C)(C)c1ccc(NC(=O)NCCc2cn[nH]c2)cc1 299783542 ZYAGOPYYSRANCS-UHFFFAOYSA-N 286.379 3.071 0 50 CGAA Fc1cc(F)cc(C2(N[C@@H]3CCSC3)CC2)c1 584892183 KZPGYOZQFUCNFT-GFCCVEGCSA-N 255.333 3.049 0 50 CGAA Cc1ncn(C)c1C(=O)N1CCC[C@H](C(C)(C)C)CC1 670463571 DVVQTPMBQBUERR-ZDUSSCGKSA-N 277.412 3.017 0 50 CGAA Fc1cc(Br)c2[nH]c3c(c2c1)COCC3 675077086 XHMLXQSATVFYPJ-UHFFFAOYSA-N 270.101 3.142 0 50 CGAA Cc1ccc2oc(NCc3nc(C)c(C)[nH]3)nc2c1 1338084305 MVHXMQFMOZRVFP-UHFFFAOYSA-N 256.309 3.088 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)nc1 166652821 QVPNPIUMIVCUIY-UHFFFAOYSA-N 262.231 3.447 0 50 CGAA COc1cccc(Cl)c1CNCc1cnn(C(C)C)c1 191634945 CNZABSXCNUTSDQ-UHFFFAOYSA-N 293.798 3.416 0 50 CGAA Cc1cc(C)n(C[C@H](C)NC/C=C/c2ccccc2)n1 1506409518 IIZGDYUSQLUUTK-VSGCLNPGSA-N 269.392 3.191 0 50 CGAA COc1cccc(NC(=O)/C=C/c2ccccc2)c1 299297 GVTLFGJNTIRUEG-ZHACJKMWSA-N 253.301 3.347 0 50 CGAA in-vitro C[C@@H](CC1COC1)N[C@H](C)c1nc(C(F)(F)F)cs1 1615585333 BZPZJMSYIBMJFQ-JGVFFNPUSA-N 294.342 3.238 0 50 CGAA O=C(O)CC1(c2ccccc2C(F)(F)F)CCOCC1 1772718308 YUJVOJYIVGPCLL-UHFFFAOYSA-N 288.265 3.228 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2csc(C)c2)c1 13327092 BZYCBCZTONVZLM-UHFFFAOYSA-N 289.356 3.404 0 50 CGAA O=C(C1CCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1 12076000 KPBCBIYCIVMTJD-INIZCTEOSA-N 290.382 3.419 0 50 CGAA O=C1C[C@@H](c2ccccc2)N[C@H](c2ccccc2)C1 19300586 OYKOHBSCVHNWPT-IRXDYDNUSA-N 251.329 3.422 0 50 CGAA COc1ccc(CCN(C)Cc2cccs2)cc1OC 19809192 CXPWUYSGDKRGLY-UHFFFAOYSA-N 291.416 3.440 0 50 CGAA CC(C)C[C@H]1COC(CC2=N[C@@H](CC(C)C)CO2)=N1 216386268 MDPADFZCUFXZCL-STQMWFEESA-N 266.385 3.063 0 50 CGAA CCc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1 104422 PQMJWIOJTXYATL-UHFFFAOYSA-N 269.348 3.103 0 50 CGAA O=C(NCCSCc1ccccc1)c1ccccc1 2985251 LLVRQLGBXXYQQX-UHFFFAOYSA-N 271.385 3.350 0 50 CGAA Fc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1 4511372 OOJFGHNVQCYJMZ-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA Cc1nscc1NC(=O)c1c(C)[nH]c2ccccc12 2325868867 NQJPDQLRZSMCCR-UHFFFAOYSA-N 271.345 3.494 0 50 CGAA CC(C)c1ccccc1OCC(=O)Nc1nccs1 41482 DQZLIDFZZWEIIC-UHFFFAOYSA-N 276.361 3.284 0 50 CGAA Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1 118408 ZGYRGRPALXURFX-UHFFFAOYSA-N 289.342 3.306 0 50 CGAA COc1ccc([C@H](O)[C@@H](C)c2nc3ccccc3n2C)cc1 239166 WDOUAFDJXYNQGM-SJKOYZFVSA-N 296.370 3.419 0 50 CGAA O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1 247566 FODUYSUPUAAXRU-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1 248040 OFIQILMMASWCQM-UHFFFAOYSA-N 298.298 3.010 0 50 CGAA CC(=O)c1sc(NC(=O)C2CCCCC2)nc1C 290547 PRWBUGYXYYIBKG-UHFFFAOYSA-N 266.366 3.173 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(C)n2)cc1 291247 KRKHHVFLJIIDQL-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA aggregator Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl 310736 LOADMAYAMNZAFE-UHFFFAOYSA-N 287.812 3.259 0 50 CGAA Clc1ccc(Cc2nc(-c3ccncc3)no2)cc1 441866 KHMIVUSOAXRJRA-UHFFFAOYSA-N 271.707 3.376 0 50 CGAA CCCCCC(=O)Nc1cc(OC)ccc1OC 2057659 MRMKRNLOPIUEKH-UHFFFAOYSA-N 251.326 3.223 0 50 CGAA COc1ccc(OCCOc2ccc(OC)cc2)cc1 2165704 VGMACPCJKUXETI-UHFFFAOYSA-N 274.316 3.162 0 50 CGAA CN(C)c1cccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 2999160 NCZNAJAPCJDFJA-GFCCVEGCSA-N 287.190 3.275 0 50 CGAA Cc1ccc(F)cc1NS(=O)(=O)Cc1ccccc1 7418386 USNYUKZSDIYELF-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA Cc1ccc(NC(=O)c2sc3ncccc3c2N)cc1 10009980 UPQPDHOMJNOWLI-UHFFFAOYSA-N 283.356 3.439 0 50 CGAA Cc1ccc(Nc2nc(C)c3c(n2)CCCC3=O)cc1 10156567 QHDFASJSSJJYAV-UHFFFAOYSA-N 267.332 3.356 0 50 CGAA COc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1C 9140015 QJSLGHHFNBSSKV-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA O=C(C[C@H]1OCCc2ccccc21)NCc1ccccc1 114995085 WTCFFSWDXXXHBV-QGZVFWFLSA-N 281.355 3.007 0 50 CGAA CSc1ccc(NC(=O)N(C)Cc2ccccc2)nc1 345256686 TYHCJUOYRFDQEB-UHFFFAOYSA-N 287.388 3.467 0 50 CGAA CC(C)Oc1ccccc1CN1CC[C@@H](c2cnn(C)c2)C1 116318968 AXRLOFLYIGGTJM-OAHLLOKOSA-N 299.418 3.197 0 50 CGAA Cc1cc(NCCn2ccc3ccccc32)n2nccc2n1 72438463 ZPIKFLGABOOXCB-UHFFFAOYSA-N 291.358 3.105 0 50 CGAA CC(=O)c1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1 77322250 UCNPGTKZMDFSDJ-DRZSPHRISA-N 277.389 3.259 0 50 CGAA CN(Cc1ccsc1)C(=O)c1ccc(-n2ccnc2)cc1 24050376 QNGYQUMHMQQVDJ-UHFFFAOYSA-N 297.383 3.206 0 50 CGAA CCCc1cnc(C)nc1N[C@@H](c1nccn1C)C1CC1 65375284 DHDURZDQDAASAG-CQSZACIVSA-N 285.395 3.034 0 50 CGAA c1ccc2c(CCCc3nnc4ccccn34)c[nH]c2c1 32592936 MKVFAUAVERALBK-UHFFFAOYSA-N 276.343 3.386 0 50 CGAA Cc1cc(NC(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)no1 252444194 OOGLTFOZIKXQHK-RWMBFGLXSA-N 277.368 3.463 0 50 CGAA CCc1ccccc1CNC(=O)N(C)Cc1ccn(CC)c1 252489608 JUSADMOHQLBFCA-UHFFFAOYSA-N 299.418 3.412 0 50 CGAA Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCCC2)c1 30858951 JPNHFWANVUJBPE-AWEZNQCLSA-N 261.365 3.002 0 50 CGAA CC(=O)C(Cc1c(Cl)cccc1Cl)C(C)=O 4023677 JJHUBEFIMHFCRR-UHFFFAOYSA-N 259.132 3.330 0 50 CGAA CN(CCCn1ccnc1C1CC1)c1ccccc1 72473595 WMBCDMUAONBVMX-UHFFFAOYSA-N 255.365 3.287 0 50 CGAA O=C(c1cccc2cn[nH]c12)N1CCC2(CCCCC2)C1 174239677 XJGNQZOEAMYXOK-UHFFFAOYSA-N 283.375 3.359 0 50 CGAA O=C(c1ccn(-c2ccccc2)n1)N1CCCC12CCC2 336183831 ZLIPGPQXPLJDEU-UHFFFAOYSA-N 281.359 3.031 0 50 CGAA Cc1ccc(C[C@@H](CO)NCc2cccc(F)c2)cc1C 453607579 AJFYMAFFJFJASU-SFHVURJKSA-N 287.378 3.136 0 50 CGAA CCNC(=O)c1cccc(-c2cccc(-n3cccn3)c2)c1 96140685 NOWJWIPBUIORCK-UHFFFAOYSA-N 291.354 3.289 0 50 CGAA Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCS2 96028179 POGZUZLIPXXZHE-UHFFFAOYSA-N 291.807 3.325 0 50 CGAA CC[C@@H](Nc1nc2c(s1)c(C)nn2C)c1ccncc1 95519664 QROGGMRMAXNTEQ-LLVKDONJSA-N 287.392 3.296 0 50 CGAA Cc1cc2oc(-c3ccccc3)c(CC(=O)O)c2c(O)n1 604406295 FKKMRRZBRDKUDQ-UHFFFAOYSA-N 283.283 3.136 0 50 CGAA biogenic CN(CCSc1ccccc1)Cc1nccn1C1CC1 252490660 KYQUALACMIIMGI-UHFFFAOYSA-N 287.432 3.442 0 50 CGAA Cc1ccc2c(C(=O)N(C3CC3)C3CC3)c[nH]c2c1 1875295608 KYPNFCIIKUCNCZ-UHFFFAOYSA-N 254.333 3.243 0 50 CGAA c1cc(Oc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)ccn1 1875381399 TWHKMIWHDFNKMJ-MGPUTAFESA-N 296.370 3.347 0 50 CGAA FC(F)c1noc(-c2n[nH]cc2-c2ccccc2)n1 1875340147 NYSZXXYQHDJJJW-UHFFFAOYSA-N 262.219 3.064 0 50 CGAA CCc1nc(C)c(CNCC[C@@H]2CCCCN2C(C)C)[nH]1 952990635 RYMXEIUVVCERTQ-HNNXBMFYSA-N 292.471 3.023 0 50 CGAA Cc1ccc2nc([C@@H]3CCCN3c3nccc(C)n3)[nH]c2c1 408513155 PVGRKEVABLESQW-HNNXBMFYSA-N 293.374 3.311 0 50 CGAA CC(C)[C@H](CC(=O)N1CC[C@H](N)C[C@H]1C)c1ccccc1 408519124 AFPJFODFZUXUKY-PVAVHDDUSA-N 288.435 3.155 0 50 CGAA Cc1cc([C@@H](NC(=O)c2cn[nH]c2C)C2CC2)ccc1F 270394868 DIRCZBVHHZIHKF-HNNXBMFYSA-N 287.338 3.047 0 50 CGAA Clc1cc(Br)c2c(c1)sc1nncn12 1615891048 QITRFFGFQSDYFS-UHFFFAOYSA-N 288.557 3.360 0 50 CGAA Cc1cc(CNC(=O)NCCCC(F)(F)F)ccc1F 266561714 JSBYPWDCCNDCLE-UHFFFAOYSA-N 292.276 3.276 0 50 CGAA Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1 16650533 DYSMSOZGDSBFGJ-UHFFFAOYSA-N 253.305 3.048 0 50 CGAA COc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 17729068 FMFXCPZRAWGWGX-UHFFFAOYSA-N 284.340 3.057 0 50 CGAA in-vitro CO[C@H]1CC[C@H]1CC(=O)Nc1ccc(OCC2CC2)cc1 2325804461 QSWQGDNYVFKNCU-BBRMVZONSA-N 289.375 3.229 0 50 CGAA Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 117074 PESHFZNRQCTMDJ-UHFFFAOYSA-N 265.341 3.494 0 50 CGAA Cc1ccccc1/C=C/C1=CC(C)(C)NC(=S)N1 316027 MAMAORPMMIPBBK-CMDGGOBGSA-N 258.390 3.148 0 50 CGAA Cn1c(CNc2ccc(F)cc2)nc2ccccc21 349120 MWMHJOBJEKQQIB-UHFFFAOYSA-N 255.296 3.325 0 50 CGAA COc1ccc(C)cc1NC(=O)Cc1ccc(C)cc1 472215 BCDRAJOALKQLHS-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1ccn2c(C=O)c(-c3ccc(F)c(F)c3)nc2c1 1527477 GHQHVMUEMRAVBD-UHFFFAOYSA-N 272.254 3.400 0 50 CGAA OCCNCc1cccc(OCc2ccccc2Cl)c1 2862023 HLYKKFJNKCCMSE-UHFFFAOYSA-N 291.778 3.001 0 50 CGAA c1cc(CN2CC(c3ccncc3)C2)c2scnc2c1 2356169146 MPAXXPFFTGBVEZ-UHFFFAOYSA-N 281.384 3.291 0 50 CGAA CCOc1ccc(OCCCCn2ccnc2)cc1 6267619 XORCBSRZZSCGTN-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA C[C@@H](NC(=O)COc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2 101708439 REHPDLBEJOABFJ-HOSILWTGSA-N 273.376 3.006 0 50 CGAA COC(=O)Cc1c(C)nn(-c2ccc(C(C)C)cc2)c1C 307984802 BPHLBZQASLRWTM-UHFFFAOYSA-N 286.375 3.328 0 50 CGAA Oc1nc(C(F)(F)F)nc2c(Br)cccc12 309391213 HSDJUPMXGAQXAS-UHFFFAOYSA-N 293.042 3.117 0 50 CGAA CCOC(=O)[C@H](C(=O)N1CCCCCC1)C1CCCCC1 20149875 NTWIJKQZCCAMDC-HNNXBMFYSA-N 295.423 3.149 0 50 CGAA CCN1CCN(CCCCSc2ccccc2)CC1 20390325 WKSWMOULCOEZMU-UHFFFAOYSA-N 278.465 3.196 0 50 CGAA CCCc1ccc([C@H](C)Nc2ncnc3c2CCNC3)cc1 67855196 PJNWKQSTUWPEIP-ZDUSSCGKSA-N 296.418 3.248 0 50 CGAA C[C@@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1 1146644741 ZIZPDOYWELKVMC-SNVBAGLBSA-N 298.367 3.332 0 50 CGAA C[C@H](c1cccc(-c2cc(O)cc(C(=O)O)c2)c1)N(C)C 67847316 FNCXYDMNCVIGMY-LLVKDONJSA-N 285.343 3.380 0 50 CGAA Cc1nc(-c2cccc(NC(=O)C[C@H]3C=CCC3)c2)n[nH]1 77544091 HCAJPMRDVKYNOC-LBPRGKRZSA-N 282.347 3.075 0 50 CGAA CC[C@H]1C[C@@H](Cc2nc(Cc3ccccc3)no2)CCO1 253426457 QCLOOERZHVFXGA-GJZGRUSLSA-N 286.375 3.408 0 50 CGAA CC(=O)C1(c2ccccc2)CCN(Cc2cccnc2)CC1 72152236 LQZLKHSJNJABKG-UHFFFAOYSA-N 294.398 3.204 0 50 CGAA CC(C)(C[C@H]1CCCN(CC2CCC(=O)CC2)C1)C(=N)O 333113274 SOROTKNLAYMPBL-CQSZACIVSA-N 294.439 3.409 0 50 CGAA Cc1c(Cl)c(C(=O)N2CC[C@H]2c2cccs2)nn1C 215783680 JJNXVDLQWXVOSQ-VIFPVBQESA-N 295.795 3.031 0 50 CGAA O=C([C@H]1CC2CCC1CC2)N1CCC[C@H]1C1CCOCC1 334218115 DMCZMJFDJGNEAJ-LCSXWQTCSA-N 291.435 3.230 0 50 CGAA COc1ccc(-c2cnn(-c3ccc(OC)cc3)c2N)cc1 215852598 QHUUDHPGOXYENC-UHFFFAOYSA-N 295.342 3.139 0 50 CGAA COc1cccc(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c1 157021723 NNIPBMWGFCBFKS-HNNXBMFYSA-N 299.374 3.012 0 50 CGAA Cc1ccc(C)n1-c1sccc1C(=O)N=c1cc[nH]cc1 341911125 DIJHEHOLNFRQFB-UHFFFAOYSA-N 297.383 3.225 0 50 CGAA CC(=O)N(C)c1cccc(NC(=O)C2CCCCC2)c1 44821763 XFECBEMSLDIZTO-UHFFFAOYSA-N 274.364 3.188 0 50 CGAA C[C@@H](NC(=O)c1conc1-c1ccccc1)c1cccnc1 426628744 JCJVLZKFWACFID-GFCCVEGCSA-N 293.326 3.228 0 50 CGAA Cc1nc(N[C@H](c2nccn2C)C2CC2)c2sccc2n1 91782369 WJHZMLMBVGQQPK-LBPRGKRZSA-N 299.403 3.296 0 50 CGAA CCN(CC)CCN[C@H](C)c1cc2ccccc2o1 95188439 HSGIHYCFPOYUHW-CYBMUJFWSA-N 260.381 3.425 0 50 CGAA Cc1nc(-c2ccnn2C(C)C)nc2c1CCCC2 534577628 NHCJUQNTQZFSTE-UHFFFAOYSA-N 256.353 3.108 0 50 CGAA O=C(C[C@H]1CC1(F)F)NCC1(COc2ccccc2)CC1 534653904 XDNBRSVHOGGUJI-LBPRGKRZSA-N 295.329 3.007 0 50 CGAA Cc1ncsc1C(=O)Nc1ccc2c(c1)C[C@H](C)O2 822512785 GVSITWQDLBFOHM-QMMMGPOBSA-N 274.345 3.027 0 50 CGAA CC(C)(C)c1cc(N)n(-c2ccc3cnccc3c2)n1 575332757 HIYOQVCEKUHCSX-UHFFFAOYSA-N 266.348 3.300 0 50 CGAA C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2ccoc2)cc1 822376091 MQUKDZQQJWPZKM-LLVKDONJSA-N 284.315 3.047 0 50 CGAA CN1CCCCC[C@@H]1c1ncnn1CCc1ccccc1 670472130 LUYPJUMQWYLWQN-MRXNPFEDSA-N 284.407 3.068 0 50 CGAA CCOc1ccc([C@@H](CC)NCc2ncc(C)[nH]2)cc1 952966364 VPANDZXWCUAOGH-OAHLLOKOSA-N 273.380 3.358 0 50 CGAA CC(C)C1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1 1348255169 XTSNDGFEHALNKN-OAHLLOKOSA-N 289.419 3.190 0 50 CGAA COCc1cc(CN[C@H]2C[C@@H]3C=CC[C@H]23)ccc1F 1775992115 JKBZJTBPVKELDX-NOLJZWGESA-N 261.340 3.026 0 50 CGAA Cc1ccc([C@H](C)N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)o1 248705092 HICNCZLMQPSFKT-DDHJSBNISA-N 261.365 3.196 0 50 CGAA O=C(C1CC1)N1CC(Cc2ccccc2)(c2ccccc2)C1 408521159 KCXVFNIMNIFUEQ-UHFFFAOYSA-N 291.394 3.419 0 50 CGAA CCc1nc(C)ccc1OCC(=O)N[C@@H]1CCCC[C@@H]1C 190776242 JENMIACBAUREMC-SWLSCSKDSA-N 290.407 3.026 0 50 CGAA c1ccc([C@@H]2CCCN2Cc2cnc(C3CC3)o2)nc1 585123848 GJXOWCZJDQGIEI-HNNXBMFYSA-N 269.348 3.284 0 50 CGAA Cc1ccccc1CNC(=O)CSc1ccccc1O 195524380 KDYZVLAXYAAAJE-UHFFFAOYSA-N 287.384 3.109 0 50 CGAA CCC(CC)(CO)CN(C)c1nccc2ccccc12 1529167591 OKGKMYGXTSNAFM-UHFFFAOYSA-N 272.392 3.470 0 50 CGAA COc1cc(C=O)ccc1OCCc1ccccc1 312822 LMQXMNKNBDWQMB-UHFFFAOYSA-N 256.301 3.129 0 50 CGAA in-vitro FC(F)(F)c1cc(Br)c2cn[nH]c2c1 14985719 JRUCLQINUHVRJW-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro Cc1[nH]nc(NC(=O)c2ccc(Cl)c(F)c2)c1Cl 790981200 BFWKJWYOFMOKGT-UHFFFAOYSA-N 288.109 3.416 0 50 CGAA COC1(c2noc(Cc3ccc(O)cc3C)n2)CCCC1 1615614206 OCEJKASXGMZNKH-UHFFFAOYSA-N 288.347 3.090 0 50 CGAA Cc1cc(C(=O)NCCc2ccc(F)cc2)cs1 13327823 DDFVJKHPODGHGA-UHFFFAOYSA-N 263.337 3.168 0 50 CGAA O=C(NCCN1CCCCC1)c1csc2ccccc12 16604552 ZOVFWTAFEPROIA-UHFFFAOYSA-N 288.416 3.117 0 50 CGAA O=C(O)CN1CCC[C@@H]1c1cccc2ccccc12 238155832 ARTPTQDSFJFFAU-OAHLLOKOSA-N 255.317 3.061 0 50 CGAA NCC[C@@H]1CCN(c2nc(-c3ccccc3F)cs2)C1 900375894 PBCVBTXLHIMKRE-LLVKDONJSA-N 291.395 3.124 0 50 CGAA Cc1ccc(OCCN2C[C@H](C)O[C@@H](C)C2)c(Cl)c1 20168281 KWYKJDIACOEHTR-STQMWFEESA-N 283.799 3.136 0 50 CGAA COc1ccc(OC)c([C@H](C)NC(=O)c2cccs2)c1 12383672 UZEKDVBVIKBODJ-JTQLQIEISA-N 291.372 3.256 0 50 CGAA Cc1cc(C)c(CN2CC[C@@]3(CCCNC3)C2)cc1C 67674513 HYCITFGOMOSIFC-GOSISDBHSA-N 272.436 3.187 0 50 CGAA CNCc1cc(-c2ccc(F)cc2OC)ccc1OC 67855738 WFFCIRCGIJDZHS-UHFFFAOYSA-N 275.323 3.229 0 50 CGAA CC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1 50281 QRWAIZJYJNLOPG-INIZCTEOSA-N 254.285 3.174 0 50 CGAA Cc1c(CCN)c2ccccc2n1-c1ccccc1 185928 PQXYDILHRHTDJI-UHFFFAOYSA-N 250.345 3.440 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12 298867 VALUSFBVAXMEGU-HUUCEWRRSA-N 295.338 3.445 0 50 CGAA CCCN(CCC)C(=O)Nc1ccc(OC)cc1 396346 YPGLDRUMWWCCIQ-UHFFFAOYSA-N 250.342 3.349 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2csc(C)c2)c1 1055857 FDXSVSUGQNVKMI-UHFFFAOYSA-N 274.345 3.267 0 50 CGAA Clc1ccc(OCCOCCN2CCCCC2)cc1 2499354 JPMNFGDAHMJBLO-UHFFFAOYSA-N 283.799 3.221 0 50 CGAA CCc1c(C)sc(N)c1C(=O)Nc1ccccc1OC 2506009 RCVLKVKYGLICTC-UHFFFAOYSA-N 290.388 3.462 0 50 CGAA COc1ccc(-c2cnc3c(OC(C)C)nccn23)cc1 2356143866 YVKHDCQIGVRQLE-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA COc1cc(C)c(CN2[C@H]3CCC[C@@H]2C[C@H](O)C3)cc1C 2356149622 MGQRRGNFAWUDLA-FVQHAEBGSA-N 289.419 3.190 0 50 CGAA CCCCOCCCNC(=O)c1cccc(Cl)c1 2743535 RBIYCMWMJBHLAJ-UHFFFAOYSA-N 269.772 3.277 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2CCc3ccccc3C2)c1 4832662 QUOUZPRFOQSGRU-HNNXBMFYSA-N 295.382 3.347 0 50 CGAA CCCCS(=O)(=O)Nc1cc(Cl)ccc1C 6700482 IMWBPDQIEKGDCG-UHFFFAOYSA-N 261.774 3.190 0 50 CGAA CC[C@H](C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 8908220 QZAMMCOAGVAHOR-ZDUSSCGKSA-N 299.326 3.223 0 50 CGAA Cc1cccc(-c2cc3nc(C)c(C)c(O)n3n2)c1 100602901 GRWGWNGMTVXGOU-UHFFFAOYSA-N 253.305 3.027 0 50 CGAA CC(C)C(=O)Nc1cccc(-n2ncc3cccnc32)c1 65428336 MZQGNHQJNVMLIG-UHFFFAOYSA-N 280.331 3.015 0 50 CGAA Cc1cc(C)c(C)c(C(=O)N[C@H](C)Cc2cnccn2)c1C 55053368 PVFXEJMHDMUDNL-CYBMUJFWSA-N 297.402 3.071 0 50 CGAA CCCCC(=O)Nc1ccc(-c2nc(C)no2)cc1 62578830 AEJDEADVJOPWJN-UHFFFAOYSA-N 259.309 3.174 0 50 CGAA Cc1cccc2cc(CO)c(-c3ccc(C(=O)O)s3)nc12 67650111 SSEOKWCDOPLGNJ-UHFFFAOYSA-N 299.351 3.462 0 50 CGAA FC(F)(F)c1nsc(N2CCC[C@@H]3CCC[C@H]32)n1 252552827 VAQBDOVPAMHWKB-JGVFFNPUSA-N 277.315 3.326 0 50 CGAA CCn1ncc(C(=O)N(Cc2ccsc2)C2CC2)c1C 65528438 IETHGFKFVLOOPE-UHFFFAOYSA-N 289.404 3.078 0 50 CGAA CCOC(=O)N[C@@H](c1ccccc1F)[C@H]1CCCCC1=O 5952856 KZWHBVLJQYVMME-WFASDCNBSA-N 293.338 3.372 0 50 CGAA Cc1ccc(-c2cc(NC(=O)c3ccncc3)[nH]n2)cc1 6493780 MKIZQEQGSJVFJQ-UHFFFAOYSA-N 278.315 3.032 0 50 CGAA Cc1ccsc1CN(C)C(=O)c1n[nH]c2ccccc12 47531828 VKNZZTISXHEGJH-UHFFFAOYSA-N 285.372 3.205 0 50 CGAA OCc1cc(Cl)cc(Cl)c1Br 139891289 HAQSEHWBSTZKJY-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA CCn1ncc(-c2cc(OC(F)(F)F)ccc2O)c1C 426414339 KMMSNLWBRALMEE-UHFFFAOYSA-N 286.253 3.483 0 50 CGAA CN[C@]1(c2ccccc2C(F)(F)F)CCCCC1=O 96027237 LETHPPJNGNSLDJ-ZDUSSCGKSA-N 271.282 3.263 0 50 CGAA Nc1cc(Cl)c(Br)cc1OCC1CC1 95494788 FWEZSOAVGYFTNL-UHFFFAOYSA-N 276.561 3.474 0 50 CGAA O[C@]12CCCN=C1c1ccccc1[C@@H]2c1ccccc1 96027458 GKLRTINMVSRVOP-WMZOPIPTSA-N 263.340 3.146 0 50 CGAA CCCCn1ncnc1-c1cc(-c2cccs2)nn1C 822889630 JOMPASTYWHURGH-UHFFFAOYSA-N 287.392 3.207 0 50 CGAA Fc1cccc(Br)c1Br 63060448 DWNYXIICDFVJEX-UHFFFAOYSA-N 253.896 3.351 0 50 CGAA in-vitro c1ccc2c(-c3noc([C@@H]4[C@@H]5CCOC[C@H]54)n3)nccc2c1 1875307398 DSCHYKHEAWHDEG-MGPQQGTHSA-N 293.326 3.035 0 50 CGAA C=CC(=O)N(CCc1cccnc1)Cc1ccc(C)c(C)c1 1875376210 PAZRNJCWNIYUBL-UHFFFAOYSA-N 294.398 3.456 0 50 CGAA CC[C@H](C)[C@@H]1NC(=O)N(c2cccc(C3(C)CC3)c2)C1=O 1875283117 GYDTVQPKAGVJGK-FZMZJTMJSA-N 286.375 3.209 0 50 CGAA O=C(CN1CCC[C@H]1C1CCC1)NC1CCCCCCC1 170621004 BVAMRUIOULBDSR-KRWDZBQOSA-N 292.467 3.480 0 50 CGAA C[C@@H]1CCC[C@@H](CC(=O)NCC2(O)CCCCCC2)C1 170633125 HKARKNGAQDZRRP-HUUCEWRRSA-N 281.440 3.404 0 50 CGAA Cc1ccc(N[C@H](C)[C@@H]2CCOC2)cc1OCC(F)F 195096290 JUHQISIZYYVWIP-VXGBXAGGSA-N 285.334 3.476 0 50 CGAA CCO[C@@H]1CCCN(C(=O)NC[C@@H]2CCC[C@@H](C)C2)C1 195659549 QMWNVBMPSURGDX-RBSFLKMASA-N 282.428 3.023 0 50 CGAA FCC1(CF)CC(NC[C@@H](c2ccco2)N2CCCC2)C1 657816071 HSGNCLJWTNCPAQ-AWEZNQCLSA-N 298.377 3.094 0 50 CGAA CCCC[C@@H]1CN(c2noc(C(C)C)n2)C[C@H](C2CC2)O1 1529151185 HTRVGFUSMDFPHN-ZIAGYGMSSA-N 293.411 3.367 0 50 CGAA COc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1 454145 ORZHIEICZIAPFA-DHZHZOJOSA-N 293.366 3.293 0 50 CGAA CCSc1nc(C)c(Cc2ccc(OC)cc2)c(O)n1 16489476 QEILCJIXVAHFMP-UHFFFAOYSA-N 290.388 3.202 0 50 CGAA CCCN1CCC(NC(=O)c2c(F)cccc2Cl)CC1 16603252 UEPUEAQPQTUFCH-UHFFFAOYSA-N 298.789 3.083 0 50 CGAA Cc1nc(-c2cccnc2)sc1C(=O)NCCC(C)C 16624490 HKZAYBYIDZOVNT-UHFFFAOYSA-N 289.404 3.289 0 50 CGAA CCc1cn[nH]c1[C@H]1CCCN(Cc2cccc(OC)c2)C1 19229277 UATYHJJQADRCIT-INIZCTEOSA-N 299.418 3.360 0 50 CGAA COC(=O)Cc1csc(-c2ccc(Cl)cc2)n1 19702673 MJGJGPMQTCOMSC-UHFFFAOYSA-N 267.737 3.179 0 50 CGAA c1cncc(Cc2nnc3n2CC2(CCCCCC2)C3)c1 1857681497 LLEMSQHGBGANEJ-UHFFFAOYSA-N 282.391 3.161 0 50 CGAA Fc1ccc(-c2nccn2CC[C@H]2CCOC2)cc1F 1857712599 DSKPZLOBXDQELX-NSHDSACASA-N 278.302 3.255 0 50 CGAA O=C(NCCOCc1ccccc1)[C@H]1CC[C@@H]2CCC[C@@H]21 1857735662 FYZMLZKPPZJWKL-ULQDDVLXSA-N 287.403 3.146 0 50 CGAA CCOC(=O)c1cnc2cc(OC)ccc2c1Cl 140168 IXMRUGGFGJIANG-UHFFFAOYSA-N 265.696 3.074 0 50 CGAA in-vitro Cc1cccc([C@@H](NC(=O)Nc2ncco2)C(F)(F)F)c1 158665036 XDQKDTSSMHUIPM-SNVBAGLBSA-N 299.252 3.408 0 50 CGAA CC1CCC(CN2CCN(C)C[C@H]2C(C)C)CC1 222244022 ZXMFCKWSVNFVPL-GPANFISMSA-N 252.446 3.085 0 50 CGAA Cc1cc2n(n1)CCN(CCCCc1ccccc1)C2 670446586 MKHAUMQHVYINSB-UHFFFAOYSA-N 269.392 3.030 0 50 CGAA CC(C)=CC(=O)Nc1ccc(Br)cc1 145633 BJPQRVCCAISNSI-UHFFFAOYSA-N 254.127 3.354 0 50 CGAA O=C(c1ccc(Br)cc1)N1CCCCCC1 146653 FBSWACMZVGCRSZ-UHFFFAOYSA-N 282.181 3.465 0 50 CGAA COc1ccc([C@@H](O)c2nc3ccccc3s2)cc1 198064 IBZWNCTWDYZBNG-CQSZACIVSA-N 271.341 3.387 0 50 CGAA COc1cccc(C(=O)N[C@@H](C)Cc2ccccc2)c1 272935 NBLSHSOTDUYKCH-ZDUSSCGKSA-N 269.344 3.056 0 50 CGAA COc1ccc2ccccc2c1I 284233 XZAWOOAVCQUZBG-UHFFFAOYSA-N 284.096 3.453 0 50 CGAA O=C(c1ccccc1)N1CCCC[C@H]1c1cccnc1 354973 SPBQHSXFMHGUQF-INIZCTEOSA-N 266.344 3.449 0 50 CGAA CCOCCOC(=O)Nc1c(C)cccc1Cl 2171795 RVXDTKJPLBUIKK-UHFFFAOYSA-N 257.717 3.233 0 50 CGAA CCCCSC[C@H](COC)OC(=O)c1ccccc1 2977915 ZHEGODAGCKMSJA-AWEZNQCLSA-N 282.405 3.392 0 50 CGAA CC(C)Oc1ccc(C(=O)NCc2cccs2)cc1 3375550 PSZCYBPYMLGVRJ-UHFFFAOYSA-N 275.373 3.465 0 50 CGAA Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21 3988917 NXNQLECPAXXYTR-LCYFTJDESA-N 275.311 3.066 0 50 CGAA in-vitro COc1ccc(CNC/C=C/c2ccccc2)cc1 6698107 IQQXLSODJFFWOV-VMPITWQZSA-N 253.345 3.498 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)Cc2ccc(C)cc2)c1 6698451 SIGNKFUZYBOGQG-UHFFFAOYSA-N 297.354 3.271 0 50 CGAA COC(=O)c1ccc(Cl)c(NC(=O)C(C)(C)C)c1 6701336 VBAHLLYYMFMFOQ-UHFFFAOYSA-N 269.728 3.111 0 50 CGAA Cc1nc(N2C[C@H](O)C[C@H]2C2CCCCC2)sc1C 225415966 WJWFCJORNZAXBJ-KGLIPLIRSA-N 280.437 3.280 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1COc2ccccc2C1 8112595 AJKJLOWRHBCBOH-CQSZACIVSA-N 267.328 3.185 0 50 CGAA Cc1cc2c(NCCc3ncccc3F)ncnc2s1 225814234 ARYKJICQIZHFFL-UHFFFAOYSA-N 288.351 3.188 0 50 CGAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1ccc(F)cc1 9482451 KFAHOWZDCJPYIV-GDBMZVCRSA-N 291.366 3.247 0 50 CGAA CC(C)(C)NC(=O)N1CCC[C@@H](Nc2ccccc2)C1 122999593 PHKUREYZQONGFF-CQSZACIVSA-N 275.396 3.071 0 50 CGAA CC(C)C[C@@H]1CCN(C(=O)c2ccc(Cl)cn2)C1 73185334 FIGKBEAFMIYNJE-NSHDSACASA-N 266.772 3.243 0 50 CGAA Oc1n[nH]c(CN2CC3(CCCCC3)[C@H]2c2ccccc2)n1 333803090 DSBLEDJKSMPPRG-OAHLLOKOSA-N 298.390 3.018 0 50 CGAA CCN(Cc1cc(F)ccc1Cl)Cc1nccn1C 216278789 KYGIAZNHLJJZSO-UHFFFAOYSA-N 281.762 3.235 0 50 CGAA Cc1ccc2c(=O)n([C@@H](C)Cc3ccccn3)cnc2c1C 32592948 INYXWGPFVKLZLS-ZDUSSCGKSA-N 293.370 3.212 0 50 CGAA Fc1ccc(CC[C@H]2CCCN(Cc3c[nH]cn3)C2)cc1 71759148 VHHOHJUDGWIMJG-OAHLLOKOSA-N 287.382 3.394 0 50 CGAA OCc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1 157930839 JOGWCCFSSWMLGB-UHFFFAOYSA-N 295.304 3.488 0 50 CGAA Cc1ccc(CNc2nccc(-c3cn(C)nc3C)n2)s1 48205484 YYRMPTOTSMTZAK-UHFFFAOYSA-N 299.403 3.168 0 50 CGAA CCCCOc1cc(F)ccc1-c1nc[nH]c(=N)c1C 426489754 PXSJBZYWLADDME-UHFFFAOYSA-N 275.327 3.183 0 50 CGAA Fc1ccc(CNCCCNCc2ccc(F)cc2)cc1 45796173 YIZHYPMWWQDQDH-UHFFFAOYSA-N 290.357 3.234 0 50 CGAA COc1c(C)cc(-c2cccc([C@@H](C)O)n2)cc1C 426399079 TWLXJYYNGNWNSB-GFCCVEGCSA-N 257.333 3.427 0 50 CGAA Cc1nccn1CCN(C)Cc1cccc(C(F)(F)F)c1 97532571 MLIZAUQGTMPKGT-UHFFFAOYSA-N 297.324 3.342 0 50 CGAA C(=C/c1ccccc1)\CN1CCC[C@H](c2ccncn2)C1 97636465 GQTNZFQKLGKPSA-AUNFYEFLSA-N 279.387 3.369 0 50 CGAA CSCCc1nc(CCC(F)(F)F)n(C(C)(C)C)n1 95528802 CXZVXMAFJVCGBL-UHFFFAOYSA-N 295.374 3.434 0 50 CGAA CCCCn1ncnc1CCCOc1ccccc1 92065613 NWNQUTNHSJEYHG-UHFFFAOYSA-N 259.353 3.090 0 50 CGAA CO[C@@H]1CC[C@H]2OCCN(Cc3ccccc3Cl)[C@H]2C1 246888400 RGEDIYCIMRUDAF-VNQPRFMTSA-N 295.810 3.108 0 50 CGAA O=C([C@@H]1CCc2ccccc21)N(Cc1ccncc1)C1CC1 354726686 VCNHLLCOQCVNRM-GOSISDBHSA-N 292.382 3.303 0 50 CGAA O=C(O)Cc1ccc(Cl)c(OC(F)F)c1Cl 263623500 HZQRWHJIBFBTGS-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA COCC(C)(C)CNC(=O)c1cccc2cc(C)oc12 534662467 XKIQINYTAYTPQM-UHFFFAOYSA-N 275.348 3.144 0 50 CGAA C=Cc1cc(O)c(OCc2ccccc2)c(C(=O)OC)c1 261507763 MBZVJNSFMLOIMH-UHFFFAOYSA-N 284.311 3.401 0 50 CGAA C[C@]1(C(=O)NC2(c3cccc(Cl)c3)CC2)CCCCO1 534650463 LMRGYAVPJVSYNE-OAHLLOKOSA-N 293.794 3.405 0 50 CGAA Cc1ccc2nc(O)cc(C(=O)Nc3onc(C)c3C)c2c1 1940194731 KCDVDZMHKIHFQE-UHFFFAOYSA-N 297.314 3.106 0 50 CGAA CC(=O)c1c(C)cc2c3c1C(=O)C(=O)N3C(C)(C)C[C@H]2C 575473050 AIBLMJQIVJHQEA-SECBINFHSA-N 285.343 3.013 0 50 CGAA Cc1nc2ccc(-c3ncnn3C(C)(C)C)cc2o1 670469392 VFGJEKLCTUTCLH-UHFFFAOYSA-N 256.309 3.150 0 50 CGAA O[C@H]1CCCN(Cc2cccc(F)c2C(F)(F)F)CC1 670443493 HCAVMJJNMFGAOP-NSHDSACASA-N 291.288 3.191 0 50 CGAA Cc1cc(NC(=O)c2ccoc2)cc2sc(N)nc12 952976361 FHAFHCHCPLVVRM-UHFFFAOYSA-N 273.317 3.032 0 50 CGAA Cc1cnc(N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)nc1 270255656 VYJGXNBRWJPUBL-LBPRGKRZSA-N 296.374 3.307 0 50 CGAA O=C(Nc1cccnc1)Nc1ccc(Cl)s1 1185658413 HRXKCIYMSCJTEG-UHFFFAOYSA-N 253.714 3.441 0 50 CGAA C[C@H](N[C@H]1C[C@@H]1Cc1ccccc1)c1cccc(CO)c1 272020359 VKSDPJIHRUQQMW-JVPBZIDWSA-N 281.399 3.461 0 50 CGAA COc1cccc2c(N3CCC(N(C)C)CC3)c(C)cnc12 302632144 JLYAEMKSHZUSEE-UHFFFAOYSA-N 299.418 3.082 0 50 CGAA Cc1noc2ncnc(NC[C@H]3CCCc4ccccc43)c12 684192929 IYUOOXUEVQONHZ-CYBMUJFWSA-N 294.358 3.458 0 50 CGAA Fc1ccc(NCC[C@@H]2CCCO2)c(OCC(F)F)c1 189674623 LNARZYCEPWZWLE-NSHDSACASA-N 289.297 3.451 0 50 CGAA COc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1O 195233741 RTQGGOKNXNRMJA-UHFFFAOYSA-N 285.290 3.165 0 50 CGAA CCCCc1nnc2n1C[C@H](Cc1ccccc1)C2 1800411087 FBFUDVMZIKRXSL-CQSZACIVSA-N 255.365 3.036 0 50 CGAA O=C(Cc1ccc(O)c(F)c1)N1CC[C@@H]1c1cccs1 1772818007 LIEGFAXWOJABGG-GFCCVEGCSA-N 291.347 3.109 0 50 CGAA Cc1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)no1 13744821 BHBPVMLYDLBKHZ-LBPRGKRZSA-N 274.320 3.006 0 50 CGAA FC(F)(F)c1ccc2c(Br)n[nH]c2c1 14986009 FZZHDSPRCRQGHN-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro CC1=CC2(CCN(Cc3cc(C(C)C)no3)CC2)OCC1 1704309612 YRVAQOKRJRJJST-UHFFFAOYSA-N 290.407 3.499 0 50 CGAA COC(C)(C)C[C@@H](C)NCC1(N(C)C)CCCCC1 20524493 PBHMIPYGRFHEKR-CQSZACIVSA-N 270.461 3.044 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)NC1CCCCC1 6731529 KKECLZDMGBVCOC-LBPRGKRZSA-N 258.365 3.480 0 50 CGAA c1cc2c(o1)CCC[C@H]2NCc1ccc2cn[nH]c2c1 236589594 KMGDHEPTKSETCA-CQSZACIVSA-N 267.332 3.323 0 50 CGAA COc1cccc([C@H]2CCCN2Cc2nnc(C)s2)c1 72147150 PUNHGVUNOJQPDW-CQSZACIVSA-N 289.404 3.192 0 50 CGAA O=C(Nc1cccc2nsnc12)c1cccs1 52964 IVFOUEQBHWYBEA-UHFFFAOYSA-N 261.331 3.005 0 50 CGAA Cc1ccc2c(N3C[C@H](CO)C[C@@H]3C)ccnc2c1Cl 2325780670 GNZMJEXTQIEBLT-NWDGAFQWSA-N 290.794 3.404 0 50 CGAA FC(F)c1cc(-c2cnc(-n3ccnc3)nc2)cs1 2325862946 OHENRSOSYJBIKD-UHFFFAOYSA-N 278.287 3.328 0 50 CGAA O=C(c1ccccc1)n1c(=O)sc2cccc(Cl)c21 389903 TZGQEYLAFLGUAW-UHFFFAOYSA-N 289.743 3.405 0 50 CGAA COc1ccc(NC[C@@H](O)Cn2ccc3ccccc32)cc1 1051607 UDSSMHHWNAXDPQ-MRXNPFEDSA-N 296.370 3.123 0 50 CGAA COc1cccc(NC(=O)CCCOc2ccccc2)c1 2735956 XLVRHMDRCGNZGK-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(F)cc2)C1 2801739 ZGBLTHFVCZYUPH-UONOGXRCSA-N 291.322 3.211 0 50 CGAA Cc1ccc(CCC(=O)Nc2ccc(Cl)cn2)o1 3158874 XQEZOPJPLOUSBO-UHFFFAOYSA-N 264.712 3.208 0 50 CGAA COc1ccc(CN(C)C(=O)c2ccccc2C)cc1 6730023 YTHIXJZAMVBSJC-UHFFFAOYSA-N 269.344 3.276 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(C2CCCCC2)CC1 100610196 DIIFCJPVJUHLRT-YESZJQIVSA-N 274.452 3.149 0 50 CGAA Cc1cc(C(F)F)c2c(n1)sc1c(=O)oc(C)nc12 59607035 PXHLEIQNVRUIHE-UHFFFAOYSA-N 282.271 3.352 0 50 CGAA CC(=O)c1ccc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 109741326 OLKDAUSGJSEBNZ-XHBSWPGZSA-N 273.376 3.444 0 50 CGAA COC1CCC(c2nc(Cc3ccccc3)n[nH]2)CC1 65466683 POQXIBSLMANADE-UHFFFAOYSA-N 271.364 3.068 0 50 CGAA CNC(=O)Cc1ccc(-c2ccc(Cl)s2)cc1 65370327 CCKLOVBZGKCLBB-UHFFFAOYSA-N 265.765 3.357 0 50 CGAA Cc1c(C(=O)NCc2nc3ccccc3o2)ccn1C(C)C 425318666 URYJIBQEGRCURW-UHFFFAOYSA-N 297.358 3.449 0 50 CGAA O=C(NC1CCCCC1)c1ccc(-c2cccnc2)o1 32598226 XLAQNBOCOZQCJD-UHFFFAOYSA-N 270.332 3.404 0 50 CGAA Cc1noc(C)c1CN1CCC2(CC1)CNc1ccccc12 216439090 JBGJPDTVZFJYCJ-UHFFFAOYSA-N 297.402 3.251 0 50 CGAA O=Cc1cccc(Br)c1Br 39629657 GEICDMWIZIQEEI-UHFFFAOYSA-N 263.916 3.024 0 50 CGAA Cc1coc(C)c1C(=O)Nc1cnn(CC(C)C)c1 284198828 BZVOMOZEXNXXPI-UHFFFAOYSA-N 261.325 3.001 0 50 CGAA Cc1cc(C(=O)N2CC[C@H]2c2ccccc2)nn1C(C)C 336242332 IIZKUPBNDZOTGI-INIZCTEOSA-N 283.375 3.360 0 50 CGAA C[C@@H]1CN(Cc2cc3ccccc3o2)C[C@H]1C(=N)O 336368752 GGBVLLXYIKPDBP-ZWNOBZJWSA-N 258.321 3.036 0 50 CGAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@H]1CC=CCC1 72457763 ZFXCPHFPFXSQOY-INIZCTEOSA-N 295.386 3.187 0 50 CGAA CCCCOC(=O)N1CCCC[C@@H]1CCc1nccn1C 72154521 LKCKWPXRJYKKAU-CQSZACIVSA-N 293.411 3.144 0 50 CGAA COc1ccc(C(=O)N2CCc3ccccc32)cc1C 72442525 NLZXIUXEVNNCAF-UHFFFAOYSA-N 267.328 3.207 0 50 CGAA CCC[C@@H](C)NC(=O)N(C)CCn1ccc2ccccc21 426555645 OQQSHXPRAXLQSB-CQSZACIVSA-N 287.407 3.471 0 50 CGAA c1ccc(CN2CC[C@@H]3Nc4ccccc4[C@@H]3C2)cc1 137857432 DAFWBWMYCWYNEC-WMZOPIPTSA-N 264.372 3.470 0 50 CGAA Cc1nnc(N2C[C@H](c3ccccc3)C(C)(C)C2)s1 135574233 VPTUQVRHMQWYNM-CYBMUJFWSA-N 273.405 3.477 0 50 CGAA CC(C)Nc1cc(-c2ccc(CN(C)C)cc2)ncn1 97716820 XOVYIEIIUAZNAU-UHFFFAOYSA-N 270.380 3.026 0 50 CGAA COC(=O)c1ccc(-c2cc(OC)cc(OC)c2)cc1 97756932 MEELPTYUEQDCKN-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CCN(CC(F)(F)F)C(=O)Nc1ccc(OC)cc1F 97474858 SHMJLAKMMYBAKI-UHFFFAOYSA-N 294.248 3.250 0 50 CGAA CCN(CC)CCN[C@H](C)c1cc2cccc(OC)c2o1 97664122 VQWNIGSJCYQLSN-CYBMUJFWSA-N 290.407 3.434 0 50 CGAA Cc1cccc(OCCCN(C)C[C@@H](O)c2ccccc2)c1 244678960 INDBDEJCWFMFMY-LJQANCHMSA-N 299.414 3.429 0 50 CGAA CCc1nccc(CN2CCc3ccc(F)cc3[C@@H]2C)n1 244626606 FOWZLTLZSOTYGK-LBPRGKRZSA-N 285.366 3.297 0 50 CGAA c1csc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)c1 299742445 JFMXBXRRGAENTD-CYBMUJFWSA-N 287.432 3.270 0 50 CGAA C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cn1)n1cccc1 575444535 WVKTUCJDEZFBNV-VIFPVBQESA-N 283.253 3.102 0 50 CGAA c1ccc(N2CC[C@@H](NCCCc3ccco3)C2)cc1 657782025 IBVUHWQTIPWWIG-OAHLLOKOSA-N 270.376 3.081 0 50 CGAA C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CCCC[C@H]1N 1875256517 OMZNOCQPHKABFZ-NVXWUHKLSA-N 283.375 3.081 0 50 CGAA O=C(NC[C@H]1CC12CCC2)c1c[nH]nc1-c1ccccc1F 1875278726 YIWRRSLCFYTGIS-LLVKDONJSA-N 299.349 3.136 0 50 CGAA C[C@@H]([C@H]1Cc2ccccc21)N(C)c1ncnc2[nH]ccc12 1875267578 RARINMDGOVSSOD-XHDPSFHLSA-N 278.359 3.123 0 50 CGAA Cc1n[nH]c(C)c1CNc1cc(C2CC2)nc(C2CC2)n1 1336419134 WJIXJZUCBXQUEL-UHFFFAOYSA-N 283.379 3.183 0 50 CGAA COc1ccc(-c2noc(C(F)(F)F)c2C(=O)O)cc1 86014490 ATLKCDMUQMRNNN-UHFFFAOYSA-N 287.193 3.067 0 50 CGAA in-vitro c1cnc2nc(Nc3ccc4c(c3)CCCO4)ccc2n1 301236333 MBJHUYGMWJRQCK-UHFFFAOYSA-N 278.315 3.093 0 50 CGAA CC(C)n1cc(C(=O)NC[C@@H]2CCCc3ccccc32)cn1 189190724 UENAILSMKBEZCS-HNNXBMFYSA-N 297.402 3.314 0 50 CGAA Cc1ccoc1C(=O)N1CC(C)(C)OC2(CCCC2)C1 189379658 AGQINHPQYDBMAB-UHFFFAOYSA-N 277.364 3.152 0 50 CGAA CC(C)O[C@@H]1CCCN(c2ncnc3sccc23)C1 651385675 OGMVEIFNQOYJQA-LLVKDONJSA-N 277.393 3.085 0 50 CGAA O=C(O)[C@H]1CCN(Cc2cc(C3CC3)no2)c2ccccc21 659791711 ACVXMWVUUVIWNN-AWEZNQCLSA-N 298.342 3.131 0 50 CGAA Cc1cc(C)cc(CNC(=O)NC[C@@H]2CCC[C@H](C)O2)c1 661720308 AEYNEBMGFQFJST-HOCLYGCPSA-N 290.407 3.060 0 50 CGAA Cc1cc(C)nc(NCc2ccc(-n3ccnc3C)cc2)n1 1529109530 CTUDHQUUORUREN-UHFFFAOYSA-N 293.374 3.200 0 50 CGAA COc1nc2ccccc2cc1-c1ncccc1F 1875248975 BLDJPGNBBVTASW-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H]2C2(O)CC2)cc1 1772818019 LPZNWDAQDRAKML-OAHLLOKOSA-N 287.403 3.114 0 50 CGAA COc1cc(OC)c2cc(-c3ccncc3)ccc2n1 1775953712 RYADRZMBRHGXDS-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)NC1CCCCCC1 12380597 JMVSLOSOWKITTB-ZDUSSCGKSA-N 291.391 3.302 0 50 CGAA Cc1cccnc1NC(=S)Nc1ccc(F)cc1F 13519104 JNDPIEGIPHUOOL-UHFFFAOYSA-N 279.315 3.477 0 50 CGAA Cc1ccc(C)c([C@H](NC(=O)C2CC2)c2cccnc2)c1 15839879 ZMMONYXKSYGPOT-QGZVFWFLSA-N 280.371 3.314 0 50 CGAA COc1ccc(CCNCc2ccccc2F)cc1OC 19560646 ZZYHQLBBNRWMCR-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA O=C(C[C@@H](c1ccccc1)C(F)(F)F)Nc1cnoc1 590672425 XLWTWYFUZRAVKQ-NSHDSACASA-N 284.237 3.349 0 50 CGAA Clc1cccc(N2CCN(Cc3ccco3)CC2)c1 3684307 JFDJIOLBLCCDQO-UHFFFAOYSA-N 276.767 3.255 0 50 CGAA Cc1cccc(NC(=O)NCc2ccc(F)cc2)c1 4856109 YVUXGEIFOYYNOY-UHFFFAOYSA-N 258.296 3.456 0 50 CGAA CCS(=O)(=O)Nc1ccccc1Cc1ccccc1 6700178 VCQBEUGVZZJGAH-UHFFFAOYSA-N 275.373 3.039 0 50 CGAA C[C@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1 23280005 HBQXALIEXUSUCT-PHIMTYICSA-N 289.297 3.194 0 50 CGAA O=C(Nc1cccnc1)N1CCCCc2ccccc21 1465280612 FATHECBWUJAATO-UHFFFAOYSA-N 267.332 3.456 0 50 CGAA Cc1cc(C)n(C(=O)COc2cccc3ccccc23)n1 27616 KDWBOKOGNDYDEG-UHFFFAOYSA-N 280.327 3.372 0 50 CGAA Cc1ccc(-c2noc(-c3ccccc3O)n2)cc1 250359 PTWWVFHTEPQUJS-UHFFFAOYSA-N 252.273 3.418 0 50 CGAA Cc1cc(N2CCCCC2)nc(-c2ccccc2O)n1 275516 AAJRCFCIOLKWTK-UHFFFAOYSA-N 269.348 3.148 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc(F)c2)cc1 438580 QJJZWMUSQSTPPC-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA CCc1ccc(OCC(=O)NCc2ccc(F)cc2)cc1 859164 LJJGMMJSMFWECI-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1 1220003 KALFHOUDNUTFSF-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA CC(C)Oc1cccc(OCCN2CCCCC2)c1 4869037 DZTLNJHQVYZQGM-UHFFFAOYSA-N 263.381 3.339 0 50 CGAA O=C1C=C(C(F)(F)C(F)(F)F)Nc2ccccc2N1 6829796 PBINTTNVXIKKHQ-UHFFFAOYSA-N 278.180 3.132 0 50 CGAA CCOC(=O)CCCN1Cc2ccccc2OC(C)(C)C1 344095280 AIDKUSDRJVBQDO-UHFFFAOYSA-N 291.391 3.003 0 50 CGAA CC[C@@H](C)N(Cc1ccncc1)Cc1ccc(OC)nc1 55576476 XBFNODGJMUCOBM-CQSZACIVSA-N 285.391 3.286 0 50 CGAA Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)F)=N2 100621496 RFGHSTXLMDWLQJ-UHFFFAOYSA-N 256.227 3.280 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@@]2(CCCNC2)C1 67741487 DMGPXZCXKVKODZ-FXFXYLOPSA-N 270.420 3.165 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cccc(F)c1F 250777885 GJVNLPZVLUYNCS-HONMWMINSA-N 295.329 3.183 0 50 CGAA CC1(C(=O)N2CCC(Cc3cccc(F)c3)CC2)CC1 126289357 OEKPURGAGCTYEA-UHFFFAOYSA-N 275.367 3.407 0 50 CGAA COC(=O)c1cccc(OCc2cnc(Cl)s2)c1 167967 YBHZWZXRTSECEX-UHFFFAOYSA-N 283.736 3.162 0 50 CGAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(O)cc21 149541505 GMDJRUAIXGBFQX-LLVKDONJSA-N 277.364 3.289 0 50 CGAA CCOC(=O)Cc1c(C)[nH]c2ccc(Br)cc12 37638090 GNAIWTYKMSIQQR-UHFFFAOYSA-N 296.164 3.344 0 50 CGAA CC[C@H](NC(=O)c1ccc(C)cc1OC)c1cccnc1 219786264 AQDSCKDAEZROHO-HNNXBMFYSA-N 284.359 3.280 0 50 CGAA CC(C)c1nn(C)cc1-c1noc([C@H]2C[C@H]3C=C[C@H]2C3)n1 333473197 BCHJMMPAAPFYBO-SRVKXCTJSA-N 284.363 3.273 0 50 CGAA CC(C)[C@H](CO)N[C@H](C)Cc1cccc(C(F)(F)F)c1 32593247 RMUYYGBRKXYDEH-RISCZKNCSA-N 289.341 3.243 0 50 CGAA COc1ccc(-c2cc[nH]n2)cc1CNC1CCCC1 32598234 QKKZLAMESJJAOR-UHFFFAOYSA-N 271.364 3.118 0 50 CGAA CCCc1ccc(CN2CC(c3cccnc3)C2)o1 72169285 OHTUAQSDVKSEGE-UHFFFAOYSA-N 256.349 3.227 0 50 CGAA C1CCC2(C1)CC[C@H](CN[C@@H]1CCCC13CCOCC3)O2 335065598 NHLPSPGYDWUKGP-HZPDHXFCSA-N 293.451 3.417 0 50 CGAA C1=CC[C@H]2CN(Cc3cncn3Cc3ccccc3)C[C@H]2C1 72156569 FMQMLVZHZKVZSR-HDICACEKSA-N 293.414 3.329 0 50 CGAA Cc1cc(C)cc(N[C@@H](C)c2nnnn2-c2ccccc2)c1 173797114 FDTATMGLBCWFND-AWEZNQCLSA-N 293.374 3.452 0 50 CGAA CC[C@H]1CN(CCCC(=O)O)CC[C@@H]1c1ccccc1 175289498 KASSYUMWZXPILD-HOCLYGCPSA-N 275.392 3.367 0 50 CGAA CCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C(C)C 72117313 JFRFKLTZRZAZEV-ZDUSSCGKSA-N 299.374 3.337 0 50 CGAA CCCC[C@@H]1C[C@@H]1C(=O)NCc1cnc2c(c1)CCC2 426360048 CUHUGXASKXLQII-HIFRSBDPSA-N 272.392 3.013 0 50 CGAA CCOC(=O)[C@@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 140150689 CEHATKSXJJTJFH-SECBINFHSA-N 277.751 3.489 0 50 CGAA CCCCn1nc(-c2ccc(C)o2)nc1[C@H]1CCOC1 95506162 GUZVEIKIRFSHIJ-LBPRGKRZSA-N 275.352 3.151 0 50 CGAA CCCCn1nc(-c2csc(C)n2)nc1CSC 95512982 APCZZKLRFMEEQS-UHFFFAOYSA-N 282.438 3.373 0 50 CGAA CN[C@@]1(c2ccccc2C(F)(F)F)CCCCC1=O 96027238 LETHPPJNGNSLDJ-CYBMUJFWSA-N 271.282 3.263 0 50 CGAA C[C@H]1c2c(F)cccc2CCN1C(=O)c1ccc(CN)cc1 299746836 BHLYPVZVQTWHDJ-LBPRGKRZSA-N 298.361 3.044 0 50 CGAA CCOC(=O)c1ccc(-c2ccccc2)nc1NC1CC1 263624293 PAJXGSRBWQKCNO-UHFFFAOYSA-N 282.343 3.500 0 50 CGAA Cc1cc(NC(=O)NCC[C@H]2CCCN2)c(Cl)cc1F 299756639 GQXQUTAZTSVUJL-SNVBAGLBSA-N 299.777 3.051 0 50 CGAA Cc1cc([C@@H]2CCCN([C@H](C)c3ccncc3)C2)n[nH]1 685939592 UHYRDCILNLILQG-UKRRQHHQSA-N 270.380 3.054 0 50 CGAA O=C([C@H]1CCCS1)N1CCC[C@@H](c2ccncc2)CC1 952991589 BGQDWWOXSRPDKM-UKRRQHHQSA-N 290.432 3.073 0 50 CGAA C[C@H](Nc1ncnc2sccc12)c1cc2n(n1)CCCC2 1875286896 LXFUWEGUMZTEFE-JTQLQIEISA-N 299.403 3.397 0 50 CGAA OCc1c(Cl)cc(Br)cc1Cl 82169958 DWHSTIUZSWZGGG-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA in-vitro COC1(C(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)CCC1 272771288 QMWTUHGREOEXJN-CYBMUJFWSA-N 293.794 3.225 0 50 CGAA Cc1cc(N2CCO[C@@H](c3cccc(F)c3)C2)ccn1 185992970 JYLDOAKUWFSICD-MRXNPFEDSA-N 272.323 3.107 0 50 CGAA CC[C@H](NCCc1ccnn1CC)c1ccc(F)cc1F 170616894 IODUMXKUMQPJMU-INIZCTEOSA-N 293.361 3.465 0 50 CGAA Fc1ccc(CCNc2ncnc3c2CCCC3)c(F)c1 675634139 MGMKFVFETAGYAX-UHFFFAOYSA-N 289.329 3.288 0 50 CGAA O=C(c1ccc(O)c(F)c1)N1CC=CC12CCCCC2 585127935 NKSXBNNWBVXKAM-UHFFFAOYSA-N 275.323 3.246 0 50 CGAA CSc1ccc(CN2CC[C@@H](N3CCCC3)C2)cc1 97773140 SZNAWEJCEJJQJL-OAHLLOKOSA-N 276.449 3.079 0 50 CGAA COC(=O)c1cnc(C=Cc2cnn(C(C)(C)C)c2)s1 1857528380 NCUWCJLGARVLEK-UHFFFAOYSA-N 291.376 3.052 0 50 CGAA CC[C@H](Nc1nc(N(C)C)nc(C)c1C)c1ccncc1 1529174663 WMSGYHPEEONNCF-AWEZNQCLSA-N 285.395 3.118 0 50 CGAA CC(C)NC(=O)c1cc(Br)ccc1Cl 5392332 DBQZPGFQOYCJGZ-UHFFFAOYSA-N 276.561 3.241 0 50 CGAA in-vitro C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 13559287 FFUBTEITUNMMOK-FOCLMDBBSA-N 267.357 3.131 0 50 CGAA C[C@H]1CN(Cc2ccccc2)Cc2ccccc2O1 15001969 IYSYEILZOPXXHL-AWEZNQCLSA-N 253.345 3.470 0 50 CGAA O=C1C[C@H](c2ccccc2)N(Cc2ccccc2)C(=S)N1 16662131 MCGVYKWVONMXLC-OAHLLOKOSA-N 296.395 3.035 0 50 CGAA CC(C)Oc1ccc(C(=O)Nc2nccnc2C2CC2)cc1 906410927 LURJWBJHBRKZHT-UHFFFAOYSA-N 297.358 3.394 0 50 CGAA NCc1ccc(-c2noc(C3CC4(CCC4)C3)n2)c(F)c1 843199863 IUPISJGAOUGLPE-UHFFFAOYSA-N 287.338 3.382 0 50 CGAA Cc1ccc(-c2ccc(Cn3cc(CO)cn3)cc2)c(C)n1 2325843839 RLGVOTGLLNRCFA-UHFFFAOYSA-N 293.370 3.103 0 50 CGAA O=C1CS[C@H](c2ccccc2)N1c1ccccc1 67208 DQIBOSWPDZUOKX-OAHLLOKOSA-N 255.342 3.465 0 50 CGAA C[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)O 84782 DNHAWSKHAVDJRM-ZETCQYMHSA-N 294.401 3.135 0 50 CGAA O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)C(=O)OC2 319211 CZQHTZLGDIDIBB-UHFFFAOYSA-N 286.262 3.140 0 50 CGAA C[C@@H](SCc1ccccc1)C(=O)NCc1cccnc1 566362 KMHIUBSKQRYHMM-CYBMUJFWSA-N 286.400 3.020 0 50 CGAA Cc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 802678 VMZGAJUGDDAZRG-UHFFFAOYSA-N 294.203 3.086 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)cc1C 1067547 PHRCACXABFRXCW-IUODEOHRSA-N 281.421 3.160 0 50 CGAA O=C(Nc1ccc(F)cc1F)c1cc(C2CC2)on1 2497969 DBUIFPWQPHGTRD-UHFFFAOYSA-N 264.231 3.083 0 50 CGAA CCn1ncc(-c2ccc3c(c2)OC(F)(F)O3)c1C 2356134972 KWKIVWVYAMJQTD-UHFFFAOYSA-N 266.247 3.200 0 50 CGAA Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1 2651617 ATKRMENXGNZBKM-ZDUSSCGKSA-N 287.384 3.135 0 50 CGAA CCC(=O)c1ccccc1OCCNC1CCCC1 2845422 XQWFGXPAXUELAJ-UHFFFAOYSA-N 261.365 3.190 0 50 CGAA CCCC[C@H](SCC(=O)Nc1ccccc1)C(=O)O 2866587 GXSMEPCIJUICJS-LBPRGKRZSA-N 281.377 3.002 0 50 CGAA COCCNCCCOc1cc(C)cc(C(C)C)c1 3003219 YQUSMHHGLXFJAO-UHFFFAOYSA-N 265.397 3.123 0 50 CGAA CC(C)(C)OC(=O)Nc1cncc(Br)c1 4352716 MCNMZLIJAOGTJQ-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)no1 4750309 JWXWWEWIOABOMZ-GFCCVEGCSA-N 274.320 3.006 0 50 CGAA C[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)[C@H]1CCCO1 6700407 QLJRIWWGZCJHDF-QPUJVOFHSA-N 286.734 3.168 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 100262142 WDZZJXAHZPPIMR-SRABZTEZSA-N 293.366 3.253 0 50 CGAA c1ccc(CNCCN2CCC[C@@H]3CCC[C@H]32)cc1 228068601 ZJSKXUTVCJROCT-DLBZAZTESA-N 258.409 3.041 0 50 CGAA c1ccc(CCc2n[nH]c([C@@H]3[C@H]4[C@@H]5CC[C@@H](C5)[C@H]43)n2)cc1 102617393 JQQWMZIYFMRIED-WNDYTACBSA-N 279.387 3.349 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(C)c(Br)c1 10120473 TTYNPPOSHZWNDF-VIFPVBQESA-N 270.170 3.286 0 50 CGAA CCCO[C@H]1CCCN(C(=O)CSc2ccccc2)C1 67110805 ULBCBFGJLYELGV-AWEZNQCLSA-N 293.432 3.196 0 50 CGAA Fc1ccc(-c2noc(Cc3cccnc3)n2)cc1F 20514323 MFAUCSYXVIENGL-UHFFFAOYSA-N 273.242 3.001 0 50 CGAA Cc1cc(C)c2ncn([C@H](C)Cc3cccnc3)c(=O)c2c1 32576571 XGDUGXISDRRVEL-CQSZACIVSA-N 293.370 3.212 0 50 CGAA COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1 276491 OFKKSNOQAWSGSV-UHFFFAOYSA-N 295.346 3.097 0 50 CGAA CC(C)c1cc(C(=O)N2CCCC(C)(C)CC2)no1 122765695 UFAPZDGUAHVDOZ-UHFFFAOYSA-N 264.369 3.450 0 50 CGAA CO[C@@H](C(=O)NCCC1=CCCCC1)c1ccccc1 1094730 XZXMQGIKPGKHTK-MRXNPFEDSA-N 273.376 3.381 0 50 CGAA Cc1ccc(-c2cccc(CN3CCCN(C)CC3)c2)o1 219035253 WAYSURYZIOENQA-UHFFFAOYSA-N 284.403 3.393 0 50 CGAA CC(C)c1ncc(CN(C)[C@@H](C)c2cccnc2)cn1 215918921 XGRYPSDKLUPQEH-ZDUSSCGKSA-N 270.380 3.188 0 50 CGAA COc1ccc(C(=O)NCCC(C)C)cc1Cl 72446934 HAXRWMKCILWHFU-UHFFFAOYSA-N 255.745 3.125 0 50 CGAA O=C(c1cccc(O)c1)N1CC[C@H](c2ccc(F)cc2)C1 334853807 XFDROJYSMSSPQK-AWEZNQCLSA-N 285.318 3.161 0 50 CGAA O=C(Nc1ccc(C(=O)N2[C@H]3CCC[C@H]2CC3)cc1)C1CC1 335340898 UUUICEZAKMEXCC-HOTGVXAUSA-N 298.386 3.192 0 50 CGAA O=C(NCCSC1CCCCC1)C1CCCC1 72115445 YGVPKOVXMGYDEI-UHFFFAOYSA-N 255.427 3.359 0 50 CGAA O=C(CCc1cccnc1)N1CC[C@H](c2ccccc2F)C1 77471140 YGBBWPAURNHLKX-HNNXBMFYSA-N 298.361 3.169 0 50 CGAA CN(C)c1ccc(Cl)cc1NC(=O)c1cncs1 334306032 COSYWEUCTITEMN-UHFFFAOYSA-N 281.768 3.115 0 50 CGAA C[C@@H](N)c1ccc(Cl)cc1OCC(F)(F)F 601014823 VVELNZAEXQZRIA-ZCFIWIBFSA-N 253.651 3.301 0 50 CGAA S=C(Nc1ccc(Br)cc1)N1CCCC1 302429 ITAMSJMEFRQULZ-UHFFFAOYSA-N 285.210 3.242 0 50 CGAA Clc1ccc2c(c1)CN([C@@H]1CCSC1)CCO2 825569600 QMRHECXQCFEMMS-GFCCVEGCSA-N 269.797 3.040 0 50 CGAA CC(C)[C@H](C)N(C(=O)c1cc(C(C)(C)C)n[nH]1)C1CC1 170599957 XQJHBWLJDXBEPC-NSHDSACASA-N 277.412 3.356 0 50 CGAA CCc1cnccc1NC(=O)[C@@H]1CCc2cc(C)ccc2O1 280009437 DVJIBIRVAKXXNT-KRWDZBQOSA-N 296.370 3.285 0 50 CGAA C[C@@H]1CC(NCc2sccc2Cl)C[C@@H](C)O1 193199459 JMVPNOZEBIXYQU-RKDXNWHRSA-N 259.802 3.447 0 50 CGAA Cc1sc2ncnc(NCC[C@H]3CCCN3C)c2c1C 65393734 XWOUPZVAWZATSH-GFCCVEGCSA-N 290.436 3.204 0 50 CGAA CSCC(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 11997476 IXTNXGZKNVLMFS-AWEZNQCLSA-N 295.423 3.360 0 50 CGAA CCOC(=O)c1cc2cccc(C(F)(F)F)c2[nH]1 12404830 NMEKRDDKYZAIGT-UHFFFAOYSA-N 257.211 3.363 0 50 CGAA CCc1c(C)sc(NC(C)=O)c1C(=O)NC1CCCC1 13329329 SBGNSHBLYNRFJS-UHFFFAOYSA-N 294.420 3.250 0 50 CGAA CCOc1ccc2ccccc2c1C(=O)NC1CC1 13331309 UOXVCZHGRFILAP-UHFFFAOYSA-N 255.317 3.131 0 50 CGAA O=C(NCc1cc(F)ccc1F)[C@H]1CC[C@@H]2CCC[C@@H]21 1857671936 YHDWVKIHJXMXIJ-BPNCWPANSA-N 279.330 3.407 0 50 CGAA CC(C)[C@@H]1CN(c2ncnc3cc(Cl)ccc23)CCO1 349901628 CRSVPUZANXLRMQ-AWEZNQCLSA-N 291.782 3.144 0 50 CGAA Cc1ccc2oc(-c3noc(C[C@@H]4CNC[C@H]4C)n3)cc2c1 904699306 CYDUWVTVUALYNT-DGCLKSJQSA-N 297.358 3.189 0 50 CGAA COc1cc(CNC2CCCCCC2)cc2c1OCO2 4030941 YWZICMTYUSLXOT-UHFFFAOYSA-N 277.364 3.236 0 50 CGAA CN(Cc1nc(O)c2sccc2n1)[C@H]1CCC(C)(C)C1 335707284 XDBPVCMNQLKRLW-JTQLQIEISA-N 291.420 3.407 0 50 CGAA O=C(Nc1ccc(Cl)cc1Cl)C(F)(F)F 511951 AAQIQYFBSKDBEH-UHFFFAOYSA-N 258.026 3.494 0 50 CGAA COc1ccc(C(=O)Nc2ccc(F)cc2)cc1OC 340316 NBXHYXATYGANFG-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1cc(Nc2cccc(Cl)c2Cl)n2ncnc2n1 806641 WZEXABQCGTUROC-UHFFFAOYSA-N 294.145 3.483 0 50 CGAA CCN(CC)C(=O)c1c(-c2ccccc2)c[nH]c1C 2519453 ZJYMCDVXVMHOKY-UHFFFAOYSA-N 256.349 3.472 0 50 CGAA CN(C)c1ccc(-c2nnc(C(=O)c3ccccc3)o2)cc1 3173926 BFOFAHDLTGEIDP-UHFFFAOYSA-N 293.326 3.034 0 50 CGAA Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1 4622480 GNHBJXDWNKDKDF-UHFFFAOYSA-N 279.278 3.160 0 50 CGAA COc1ccccc1NC(=O)[C@H](C/C=C(\C)Cl)C(C)=O 4826250 WDIXOPYDGDLPDY-ZJNQMXKESA-N 295.766 3.372 0 50 CGAA O=C(Nc1ccccc1F)c1ccc(-n2cccn2)cc1 4858185 ULLBBLSLOCYJND-UHFFFAOYSA-N 281.290 3.264 0 50 CGAA O=C(NC1CC1)c1cc2c(ccc3ccccc32)o1 6697729 JLNMPAAXEIKTKK-UHFFFAOYSA-N 251.285 3.478 0 50 CGAA COc1cccc2c(N3CCO[C@@H](C4CCC4)C3)nccc12 413483956 YIFODMKLFPPXGW-QGZVFWFLSA-N 298.386 3.249 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN2CCC[C@@H](O)C2)o1 225532720 XVJWADICSQKEIG-CYBMUJFWSA-N 289.350 3.351 0 50 CGAA FC(F)(F)C(F)(F)[C@]1(c2ccccc2)CCCN1 57330650 LEQQISLDYZBASR-SNVBAGLBSA-N 265.225 3.463 0 50 CGAA Nc1cccc(-c2n[nH]c(-c3cccc(Cl)c3)n2)c1 26508134 MIQPOUDOECLGET-UHFFFAOYSA-N 270.723 3.374 0 50 CGAA CN(Cn1c(=O)oc2ccc(Cl)cc21)C1CCCCC1 23279845 KYZNWQANZGXTPV-UHFFFAOYSA-N 294.782 3.470 0 50 CGAA Cc1ccc(C)c(-c2c[nH]c([C@@H]3CC(=O)N(C(C)C)C3)n2)c1 23399512 PTWWLCPRWFAUME-CQSZACIVSA-N 297.402 3.418 0 50 CGAA COC(=O)c1cc(Cl)cc2c1OC(C)(C)CC2 114358175 SRNAFUBIPGGQCA-UHFFFAOYSA-N 254.713 3.230 0 50 CGAA COc1cccc2c(C)cc(N(C)C3CCN(C)CC3)nc12 23634774 ZFDALDDNYJURLI-UHFFFAOYSA-N 299.418 3.082 0 50 CGAA CC[C@@H](O)Cn1cnc(-c2ccccc2)c1C1CC1 65395943 AUYRNWPTEBUVIS-CQSZACIVSA-N 256.349 3.198 0 50 CGAA O=C(O)c1c(Cl)ccc(Br)c1Cl 34465090 UPXIKFYPSUMMSP-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA CC(=O)c1cccc(-c2cc(NC(C)C)ncn2)c1 65489865 SPCLPRMYCDPURB-UHFFFAOYSA-N 255.321 3.167 0 50 CGAA CCN(CC)c1ncnc2ccc(Br)cc12 140140 ILHXEMLHKPZGJK-UHFFFAOYSA-N 280.169 3.239 0 50 CGAA CC[C@H](C)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 30819291 YUJDWGRRPQHLQR-LBPRGKRZSA-N 285.391 3.315 0 50 CGAA C[C@H]1[C@@H]2CC=CC[C@]2(c2ccccc2)[C@@H](C)S1(=O)=O 71786054 KETJKXNNUFPDLU-LQKXBSAESA-N 276.401 3.096 0 50 CGAA Cc1nc([C@H](C)N(C)Cc2nnc(C(C)C)o2)c(C)s1 77488872 NWNUSDOBRGPSPB-VIFPVBQESA-N 294.424 3.459 0 50 CGAA Cc1cc([C@H](C)NCc2c3c(nn2C)CCCC3)oc1C 361003139 NEKCKWSBAXQHBQ-LBPRGKRZSA-N 287.407 3.360 0 50 CGAA Cc1ccc(F)c(CN2CC(c3ccncc3)C2)c1 72156534 OWTUQJKFRHZDSD-UHFFFAOYSA-N 256.324 3.129 0 50 CGAA C[C@@H](O)c1cccc(-c2ccc(-c3cn[nH]c3)cc2)n1 426487288 DMXADOWWDBFRHF-LLVKDONJSA-N 265.316 3.192 0 50 CGAA NC(=O)c1cc(-c2cnc3ccccc3c2)cs1 426370076 RXYMQBGCIQORMM-UHFFFAOYSA-N 254.314 3.062 0 50 CGAA CCC[C@H](C)NC(=O)N(C)CCn1ccc2ccccc21 426555644 OQQSHXPRAXLQSB-AWEZNQCLSA-N 287.407 3.471 0 50 CGAA CC(C)[C@H]1OCC[C@H]1c1nc(CCc2ccccc2)no1 252498854 ROABAUFYMSTALY-GDBMZVCRSA-N 286.375 3.383 0 50 CGAA CN(C/C=C/c1ccccc1)Cc1ccc(C(=O)N(C)C)o1 252480263 BZDDOJNSPKMCRT-JXMROGBWSA-N 298.386 3.127 0 50 CGAA O=C(Nc1ccc(Cl)cc1)N1CCC2(CCO2)CC1 299766474 DLMDPMXNUZCAEK-UHFFFAOYSA-N 280.755 3.127 0 50 CGAA COc1cccc(C2=NN(c3ccc(C)cc3C)C(=O)C2)c1 390822708 HLOKHVMXEMKDGB-UHFFFAOYSA-N 294.354 3.453 0 50 CGAA NCc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1 575442415 PYFCUAKTSJZHDB-UHFFFAOYSA-N 274.069 3.393 0 50 CGAA C[C@H](C(=O)N1CCC[C@@H](C)[C@@H]1C)c1cccc(O)c1 685943561 WHKONQAQDYYTSM-AGIUHOORSA-N 261.365 3.143 0 50 CGAA CC(C)(C)C(=O)N1CCC[C@H]1c1nc(C(C)(C)C)no1 952883184 RTCCNXMWUWSWAR-JTQLQIEISA-N 279.384 3.077 0 50 CGAA Cc1nc(CNCC2(CC(C)C)CCC2)n(C)c1C 952971442 KCXYPCNPCAFPLX-UHFFFAOYSA-N 263.429 3.343 0 50 CGAA CCNC(=O)Cc1ccc(-c2cc(OC)ccc2OC)cc1 952964023 LREJPPDXEVJNLI-UHFFFAOYSA-N 299.370 3.049 0 50 CGAA CCc1c(C(=O)Nc2ccc(C)nc2)cnn1C(C)(C)C 269485094 YQCXBMHTQKMDOS-UHFFFAOYSA-N 286.379 3.156 0 50 CGAA CC(C)(C)c1nc(CNc2nnc3ccccn23)cs1 271919042 HGHXJQZLBDURTH-UHFFFAOYSA-N 287.392 3.095 0 50 CGAA CCc1ccc2occ(C(=O)NCC3CSC3)c2c1 408522285 GUYGBVPKUBVXCC-UHFFFAOYSA-N 275.373 3.088 0 50 CGAA c1ccc(CCCN2CCN(C3CCCC3)CC2)cc1 19831793 CTBUJXLGYGTTNV-UHFFFAOYSA-N 272.436 3.179 0 50 CGAA CCCSCC(=O)OCc1cc(C)cc(C)c1 170637848 UDDDGHAVYGTQDO-UHFFFAOYSA-N 252.379 3.490 0 50 CGAA CO[C@@H](C)[C@@H](C)Sc1nnc2sc3ccccc3n12 585133010 MMUABQPERYTJOQ-DTWKUNHWSA-N 293.417 3.460 0 50 CGAA Cc1cc(N2CC[C@H](CN(C)C)C2)nc2ccc(F)cc12 1506395793 HJQFURXFGWMREF-CYBMUJFWSA-N 287.382 3.070 0 50 CGAA Cc1nnc(NC(=O)/C=C/c2cccc(Cl)c2)s1 474789 NNQFFRXHYGLBHB-AATRIKPKSA-N 279.752 3.152 0 50 CGAA C[C@@H]1C[C@H]2CC[C@H](c3nc(-c4ccsc4)no3)CN2C1 1615571893 RMTZMOGUSXXQDJ-NTZNESFSSA-N 289.404 3.386 0 50 CGAA CCOC(=O)c1cccc(Nc2nc(C)nc3c2CCC3)c1 11907725 HUIASHRJISCINQ-UHFFFAOYSA-N 297.358 3.194 0 50 CGAA O=C(Cc1noc(-c2cccc(F)c2)n1)Nc1ccccc1 16576997 ICANVJHESMPSTE-UHFFFAOYSA-N 297.289 3.057 0 50 CGAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccon1 16602462 HIMRWODFQJTACO-CYBMUJFWSA-N 274.320 3.088 0 50 CGAA CCOC(=O)c1nnc(-c2ccc(Cl)c(Cl)c2)o1 160600478 BIWFTEBGQSWXII-UHFFFAOYSA-N 287.102 3.220 0 50 CGAA COc1cc2c(cc1-c1nccn1[C@@H]1CC[C@H](N)C1)CCC2 1857698083 WLYBLTSULGFLKX-LSDHHAIUSA-N 297.402 3.100 0 50 CGAA Cc1cccnc1[C@@H](C)n1ccnc1-c1ccncc1 1875245695 MHHKPARGKWBWIM-CYBMUJFWSA-N 264.332 3.258 0 50 CGAA CCCCN(CCCC)C(=O)CCc1ccon1 408521940 AOJYKXICUCJICM-UHFFFAOYSA-N 252.358 3.036 0 50 CGAA CN(C(=O)OC(C)(C)C)c1nc(Br)cs1 30678309 BDDLXGFSUQQZHA-UHFFFAOYSA-N 293.186 3.277 0 50 CGAA in-vitro CC[C@]1(CCc2ccccc2)CCCN1C(=O)C[C@@H](C)N 1262045518 SHFQBMJIMYLQQL-CRAIPNDOSA-N 288.435 3.128 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1 236360 BTJCPQLMXHWVHZ-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA c1cc2c(o1)CCC[C@@H]2NCc1ccc2cn[nH]c2c1 236597502 KMGDHEPTKSETCA-AWEZNQCLSA-N 267.332 3.323 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 147016 YKTGUALIFPEPAZ-UHFFFAOYSA-N 299.326 3.109 0 50 CGAA Cc1cccnc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 475929 LWYJFYXATZICKA-NSHDSACASA-N 290.750 3.449 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Sc2nccc(C)n2)cc1 619980 VGDJVRWVRIOWMF-LBPRGKRZSA-N 287.388 3.213 0 50 CGAA CN(C)C(=O)COc1cc(Cl)c(Cl)cc1Cl 1062890 OJLPELNZUMARHE-UHFFFAOYSA-N 282.554 3.114 0 50 CGAA Brc1cc(Br)c2[nH]ncc2c1 2547971 SBDPXXDRYPLLKE-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA COc1ccc(-c2nn(-c3ccc(F)cc3)cc2CO)cc1 2544968 AJGJMNNLMWNXHR-UHFFFAOYSA-N 298.317 3.179 0 50 CGAA CCCCOc1cc(F)ccc1-c1cncc(N)n1 2356165337 CVPQLYUYIOVNGM-UHFFFAOYSA-N 261.300 3.044 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc2c(c1)CCCC2 4788632 FVLIFPAJCPBKFM-HOTGVXAUSA-N 299.370 3.171 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)CN1CCCCC1 4952322 RIFFVWKIIXLSKB-UHFFFAOYSA-N 266.772 3.073 0 50 CGAA COc1ccc(NC(=O)C[C@@H](C)n2nc(C)cc2C)cc1 7616301 RVCMEFLXYOHMRP-CYBMUJFWSA-N 287.363 3.098 0 50 CGAA O=C(Cc1c(Cl)cccc1Cl)NCc1ccccn1 7765596 FJZLWEKACUOGEY-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA Cc1ccc(NC(=O)N[C@H](c2ncc[nH]2)C(C)C)cc1 225837862 NSDSEXNWCDABAB-ZDUSSCGKSA-N 272.352 3.237 0 50 CGAA O=C(Nc1ccc2[nH]ccc2c1)c1c[nH]c2cccnc12 344148816 ZEUSXETXMOSNPJ-UHFFFAOYSA-N 276.299 3.297 0 50 CGAA Cn1c(-c2cnc(-c3ccco3)nc2)nc2ccccc21 55041954 UGRDUYFSBCABNN-UHFFFAOYSA-N 276.299 3.290 0 50 CGAA Cc1ccc(C)c(OCCCCN2CCOCC2)c1Cl 20653602 CPFYRTBZNIHJCC-UHFFFAOYSA-N 297.826 3.448 0 50 CGAA Cc1ccsc1CN1CC[C@](O)(c2ccccc2)C1 20910095 IEFKKXUTSNLVBO-MRXNPFEDSA-N 273.401 3.150 0 50 CGAA Cc1cnc(C(=O)O[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cn1 252463520 VJTHSKZPIXQMSS-NMKXLXIOSA-N 274.364 3.013 0 50 CGAA CCCS(=O)(=O)N1CCC[C@H]1c1ccc(Cl)cc1 35476398 QWVXJIGEIIWGLJ-ZDUSSCGKSA-N 287.812 3.217 0 50 CGAA COc1cccc2c1OCCCN(CC[C@H](C)SC)C2 216535740 MSVXQTKDJQFAON-ZDUSSCGKSA-N 295.448 3.421 0 50 CGAA CCC[C@@H]1CN(c2ccc3cc(OC)ccc3n2)CCO1 130301894 AVBCUGHEYWPIAU-OAHLLOKOSA-N 286.375 3.249 0 50 CGAA Clc1ccccc1CN(C[C@@H]1CCCN1)C1CC1 32516056 KJBOKHSSZYUWJS-ZDUSSCGKSA-N 264.800 3.056 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@H]2[C@@H]1N=NN2Cc1ccccc1 239433814 YNXCNLWTWNHLHB-WYJHLCISSA-N 265.360 3.449 0 50 CGAA Cn1ncc2cc(C[C@@H]3COc4ccccc4C3)ccc21 91391039 UHEQSQGXCWFKMV-AWEZNQCLSA-N 278.355 3.367 0 50 CGAA CC(C)(C)c1nc2ccccn2c1-c1cncnc1 96162717 ILFQFFNPCLZCCA-UHFFFAOYSA-N 252.321 3.089 0 50 CGAA O=C(c1ccc(CCCn2ccnc2)cc1)C1CC1 91547577 ACHVZKNTJPYHQD-UHFFFAOYSA-N 254.333 3.109 0 50 CGAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2ccccc2)CC1 250655142 UILMLRRYNWJAFD-ULQDDVLXSA-N 298.430 3.162 0 50 CGAA CN(Cc1ccc(F)c(C(F)(F)F)c1)CC(C)(C)CO 449422369 MRAATOBWCWODFI-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA CC[C@@H](Cn1ccnc1)NC(=O)Nc1ccccc1C1CC1 299773155 BZLFZWSTCSNIAC-AWEZNQCLSA-N 298.390 3.361 0 50 CGAA Cc1ccc(SC2CCN(Cc3cc[nH]n3)CC2)cc1 670470826 BQOJNVXIUUPACL-UHFFFAOYSA-N 287.432 3.475 0 50 CGAA c1ccc2cc(OC[C@@H]3C[N@@]3CC3CC3)ccc2c1 1875379072 MRELQWREGBNTSI-FUHWJXTLSA-N 253.345 3.313 0 50 CGAA COC(=O)c1cc(O)c2cc(Cl)cc(Cl)c2n1 38537092 GPHBMGYRXSTKML-UHFFFAOYSA-N 272.087 3.034 0 50 CGAA in-vitro Fc1ccc(CCNc2ncnc3c2CCCC3)cc1F 682471715 SOPBKOZXBPSCPV-UHFFFAOYSA-N 289.329 3.288 0 50 CGAA Cc1ncc(CC(=O)N2CC[C@@H](Cc3ccccc3)[C@@H]2C)o1 639893587 JKTLZVPHHFAMFD-BBRMVZONSA-N 298.386 3.005 0 50 CGAA O=C(OCc1nc2ccccc2o1)c1cccc2c[nH]nc12 746953494 XMRDMKXZDRIXNO-UHFFFAOYSA-N 293.282 3.061 0 50 CGAA CN(CCn1cccn1)C[C@@]1(c2ccccc2)CC1(C)C 1529102160 YUNNHROXKJUFGW-GOSISDBHSA-N 283.419 3.183 0 50 CGAA Cc1ncc(Cl)c(N[C@@H](C)c2nc(CC(C)C)no2)n1 1704339115 CBKYVTVJLSGGQA-QMMMGPOBSA-N 295.774 3.193 0 50 CGAA Cc1cc(C)nc(N2CCC([C@H](C)N3CCCC3)CC2)c1 1704312683 IIZRPZWSKIQDFE-INIZCTEOSA-N 287.451 3.399 0 50 CGAA COc1ccc(C=O)cc1OCc1cccc(F)c1 269181 MELWMTALSAOIPU-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA biogenic,in-vitro OCc1nc2ccccc2n1C/C=C/c1ccccc1 487877 FTGAEBIFEZHSRQ-RMKNXTFCSA-N 264.328 3.242 0 50 CGAA biogenic C[C@@H]1CN(Cc2ccc(Br)cc2)C[C@@H](C)O1 19606659 DXFLVWNNYJNMTO-GHMZBOCLSA-N 284.197 3.058 0 50 CGAA COc1ccc(C=O)cc1COc1ccc(F)cc1F 1002862 ARAMEYDTNQOQNB-UHFFFAOYSA-N 278.254 3.365 0 50 CGAA aggregator,in-vitro O=C(O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1 4773488 BROJDHDMRXJNGS-UHFFFAOYSA-N 284.315 3.234 0 50 CGAA CN[C@@H](CC(C)(C)C)C(=O)N[C@@H](c1ccccc1)C1CC1 387623820 CPVGCLHACHUMGY-HOTGVXAUSA-N 288.435 3.278 0 50 CGAA C[C@H](C(=O)N1CCC[C@@H](Nc2ccccc2)C1)C1CC1 164206432 ONOFNWDWXUNKII-XJKSGUPXSA-N 272.392 3.136 0 50 CGAA FC(F)(F)Oc1cnc(Cl)c(Br)c1 238541326 DGIOOQKJGONFOL-UHFFFAOYSA-N 276.439 3.396 0 50 CGAA CC(C)C[C@@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 170050464 YINYIAXBMIXKKX-HOTGVXAUSA-N 274.408 3.114 0 50 CGAA CN(CCNc1nc2ccccc2[nH]1)c1ccccc1 301057383 BZCCMZNNMNSYKK-UHFFFAOYSA-N 266.348 3.111 0 50 CGAA CN(Cc1noc(C2CCC2)n1)C[C@H]1CC=CCC1 625316223 YGISOGGTXMSTOC-LBPRGKRZSA-N 261.369 3.125 0 50 CGAA Cc1cc(C(=O)N=c2[nH][nH]cc2C2CC2)cc(C(F)F)c1 2325811707 ZPRWHAUGJFMLOT-UHFFFAOYSA-N 291.301 3.207 0 50 CGAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)C(C)C 170773 WBRZSACPWBJAKH-UHFFFAOYSA-N 294.358 3.323 0 50 CGAA CC1=C(CCN2CCC[C@@H](C(N)=O)C2)C(C)(C)CCC1 216184 APSRUWBCIUFNMP-CQSZACIVSA-N 278.440 3.100 0 50 CGAA O=C(Nc1ccc(Br)cc1F)c1ccncc1 342146 GFLDZUMQRCCTNG-UHFFFAOYSA-N 295.111 3.236 0 50 CGAA O=C(CSc1cccs1)NCCc1ccccc1 473162 VHZGTEUANUQMIU-UHFFFAOYSA-N 277.414 3.199 0 50 CGAA Cc1cc(C)cc(-c2nc(-c3ccncc3)no2)c1 496717 ITLHDBTVPBSEPI-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA CC(=O)Nc1ccc(CN2C[C@H](C)C[C@@H](C)C2)cc1 757557 ZSGCUQCCWBAKED-CHWSQXEVSA-N 260.381 3.123 0 50 CGAA CC[C@]1(O)CCC[C@H]2CN(Cc3sc(C)nc3C)C[C@H]21 2356135410 CQRWDEJSWMJWKZ-LZWOXQAQSA-N 294.464 3.133 0 50 CGAA Cc1cccc(OCCn2c(N)nc3ccccc32)c1 2573675 WSEGUZYVVVHEMF-UHFFFAOYSA-N 267.332 3.006 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)NCc2ccc(F)cc2)c1 2762615 XWPAYLRNQDROHG-CYBMUJFWSA-N 287.334 3.218 0 50 CGAA O=C(OCc1ccc(F)cc1Cl)c1ccccn1 2860981 NHYJOIHUYVBRRZ-UHFFFAOYSA-N 265.671 3.231 0 50 CGAA O=C(O)c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 3080790 CITRBORWAIVSJU-MRVPVSSYSA-N 288.143 3.257 0 50 CGAA CCCC(=O)n1nc(CC)c2c1CC(C)(C)CC2=O 3182730 HFIWJPNCYQOOLI-UHFFFAOYSA-N 262.353 3.041 0 50 CGAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(F)cc1 3208165 SFMVZDJYXQTEAM-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA COc1ccc(C)cc1NC(=O)Nc1cccc(C)n1 6714206 SFBBQVJUZMFAST-UHFFFAOYSA-N 271.320 3.351 0 50 CGAA O=C1CC[C@H](N2CCC3(CCCC3)C2)CCN1CC1CC1 1506398997 VKLUDNPRJYVMOO-INIZCTEOSA-N 290.451 3.044 0 50 CGAA CCc1cnc(CCNC(=O)c2cccc(F)c2C)s1 421515802 WSMQTNNRIHIHKB-UHFFFAOYSA-N 292.379 3.126 0 50 CGAA Cc1[nH]c2c(C(=O)O)cc(F)c(Br)c2c1C 211528121 ZWCNWPFSOARSPO-UHFFFAOYSA-N 286.100 3.385 0 50 CGAA Nc1ncc(Br)cc1Oc1ccccc1 35287616 MDOCAWSPADWUMV-UHFFFAOYSA-N 265.110 3.219 0 50 CGAA CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1cccnc1 30853639 LHFJCKGZYIPSHE-AWEZNQCLSA-N 298.386 3.289 0 50 CGAA COCC[C@@H]1CCCCN(C(=O)c2cc(C(C)C)on2)C1 239882114 DAIAEVIJVCRAQE-ZDUSSCGKSA-N 294.395 3.077 0 50 CGAA CCOc1ccc(Br)c2cc(C(=O)O)[nH]c12 34792417 NIFKYKKVANMBSH-UHFFFAOYSA-N 284.109 3.027 0 50 CGAA Cc1[nH]c2c(CN(C)CCc3cnn(C)c3)cccc2c1C 215560090 HTXJCOIJUZLGEC-UHFFFAOYSA-N 296.418 3.193 0 50 CGAA Cc1nc(NC(C)C)sc1C(=O)NCc1ccccc1 40285025 LNVYAMWDQRJYKI-UHFFFAOYSA-N 289.404 3.202 0 50 CGAA Cc1ccc2ncccc2c1-c1ccc(-n2ccnc2)nn1 426490425 GIDWDTDTOBQDJQ-UHFFFAOYSA-N 287.326 3.186 0 50 CGAA COC[C@H]1CCCCN1Cc1cccc(SC)c1 97773088 IYDSJWNQFMGDLE-CQSZACIVSA-N 265.422 3.409 0 50 CGAA CN(C)C[C@@]1(C)Cc2ccccc2[C@]1(O)Cc1ccccc1 96027198 TVMJKCNCLGEZRI-WOJBJXKFSA-N 295.426 3.241 0 50 CGAA Cc1ccc([C@H](C)N(C)C(=O)c2cc3n(n2)CCC3)c(C)c1 294505603 VPKWTDPXCUJTFJ-AWEZNQCLSA-N 297.402 3.279 0 50 CGAA O=C(Cc1ccccn1)N[C@@H]1CCCC[C@H]1c1ccccc1 244866461 VWQRSXLNUZUKJC-ZWKOTPCHSA-N 294.398 3.467 0 50 CGAA CC[C@@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@@H]([C@H]%11[C@H]9[C@H]([C@H]85)[C@H]4[C@H]%111)[C@H]2[C@H]([C@@H]63)[C@H]7%10 257356330 HLHFCNOZXSIPGP-HIHSCNFASA-N 288.434 3.240 0 50 CGAA Cc1cccnc1C[C@H](C)N(C)CCCc1cccnc1 252497000 PXHAJSMMMNUXOS-INIZCTEOSA-N 283.419 3.281 0 50 CGAA CCCN(Cc1ccccc1C)C(=O)NCC[C@@H](C)OC 670472128 LSDNQXDSYNZLCY-OAHLLOKOSA-N 292.423 3.342 0 50 CGAA Cc1ccc2cc(CN[C@]3(C)CC(C)(C)OC3=O)ccc2n1 952884284 XAVKUUHBEACDSA-GOSISDBHSA-N 298.386 3.117 0 50 CGAA CC1=CCCN(C(=O)c2c[nH]c3cc(C)ccc23)C1 1875293591 WFQDXQUOUYORHC-UHFFFAOYSA-N 254.333 3.269 0 50 CGAA CCCCN(CCCC)C(=O)c1nccc(Cl)c1O 1875335544 STMTVHMERGYXFW-UHFFFAOYSA-N 284.787 3.483 0 50 CGAA CC(F)(F)CCOC(=O)c1cc(C(F)(F)F)ccn1 884648414 UPCFDLGNWQUKAG-UHFFFAOYSA-N 283.196 3.303 0 50 CGAA C[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H]1CC[C@H]1O 1462630701 WDNIMCGQZRQHND-NIKGAXFTSA-N 281.399 3.398 0 50 CGAA Cc1cc(C)nc(NC[C@H](C)c2nc(C)cs2)n1 273346568 UOECTSIQTWGUPB-QMMMGPOBSA-N 262.382 3.074 0 50 CGAA C[C@H](CCC1CC1)N[C@@H]1COc2ccc(F)cc2C1 581995407 JIDWTNQHAZJYFU-ABAIWWIYSA-N 263.356 3.298 0 50 CGAA O=C(CC1CCC1)N[C@H]1CCO[C@@H]1c1ccc(Cl)cc1 170591661 YXSCGOIWCYCTHR-GOEBONIOSA-N 293.794 3.476 0 50 CGAA CCc1nsc(N2CCCC[C@@H]2[C@H]2CCCC[C@H]2O)n1 585092950 VSNHWQWXBPDGKA-JHJVBQTASA-N 295.452 3.011 0 50 CGAA Cc1ccsc1CN(C)C1CSCCSC1 1506417251 HRNNZEMKZRKTJF-UHFFFAOYSA-N 273.492 3.337 0 50 CGAA CN(Cc1cc2cc(F)ccc2[nH]1)C[C@@H]1CCC[C@H](N)C1 1529181983 SHFKTLLZFXSLKV-DOMZBBRYSA-N 289.398 3.256 0 50 CGAA CCc1c(C)noc1NC(=O)c1ccc(F)c(F)c1 1529181280 LUHAODFYNBLLOF-UHFFFAOYSA-N 266.247 3.076 0 50 CGAA Cn1ccnc1NC(=O)C[C@@H](c1ccccc1)c1ccco1 1529147000 SPSYTNHTRSRUTO-AWEZNQCLSA-N 295.342 3.174 0 50 CGAA CCN(C[C@@H]1CCCCO1)C(=O)CCCc1cccs1 1529099603 CHGYWYHTSMWNCA-AWEZNQCLSA-N 295.448 3.488 0 50 CGAA CC(=O)c1ccccc1OCC(=O)c1ccc(C)cc1 473690 PAJHHSKWGUBJFU-UHFFFAOYSA-N 268.312 3.459 0 50 CGAA CN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O 1183972 RCFANHOGDWHTIY-UITAMQMPSA-N 271.700 3.145 0 50 CGAA Cc1cccnc1CN(C)Cc1ccncc1Cl 215870564 YGGKSPYBZVVSQU-UHFFFAOYSA-N 261.756 3.070 0 50 CGAA CC[C@H](C)Oc1ccc(C(=O)NCc2cccnc2)cc1 12404458 UPGLMEMYFGJSQF-ZDUSSCGKSA-N 284.359 3.189 0 50 CGAA c1ccc2[nH]c([C@@H]3CCCN(C[C@H]4CCCCO4)C3)nc2c1 19742165 RXVGRERLHAGWCA-HUUCEWRRSA-N 299.418 3.311 0 50 CGAA CC(C)n1cc(Nc2c(F)c(F)nc(F)c2F)cn1 225466579 RMSOUGOYQMAAGK-UHFFFAOYSA-N 274.221 3.159 0 50 CGAA CNC(C)(C)CNC(=O)Nc1cc(Cl)ccc1Cl 225506333 OMYGJDSQCYSORY-UHFFFAOYSA-N 290.194 3.113 0 50 CGAA CO[C@H]1CCC[C@@H](Nc2cc(C(F)(F)F)ccn2)C1 301800110 VUCDXEQDHZPWNT-MNOVXSKESA-N 274.286 3.470 0 50 CGAA Cc1nc(N2CCCc3ccccc3C2)c2cccnc2n1 2100555497 UEZGQBAEQWGGCQ-UHFFFAOYSA-N 290.370 3.286 0 50 CGAA CC(C)(C)Sc1cc(C(=O)O)sc1C(=O)O 115895 AIDPCPCBSDXZQQ-UHFFFAOYSA-N 260.336 3.035 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1 119560 ODVDTQFQJKFSLU-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA COC(=O)c1sc2cc(OC)ccc2c1Cl 210272 ATKSLUFVEFYPFU-UHFFFAOYSA-N 256.710 3.350 0 50 CGAA CC(=O)N[C@@](C)(CC(=O)c1ccccc1)c1ccccc1 270740 HSKUOAABUSZUFK-SFHVURJKSA-N 281.355 3.311 0 50 CGAA Cc1nc2ccccn2c1C(=O)NCc1ccc(Cl)cc1 277520 SWSQQPVYHNGFPD-UHFFFAOYSA-N 299.761 3.226 0 50 CGAA O=c1c2ccccc2ncn1Cc1cccc(Cl)c1 406614 COGREUNHANZKLY-UHFFFAOYSA-N 270.719 3.098 0 50 CGAA COc1ccc(-c2nc3ccccc3n2C)cc1OC 452805 BFUWWHZABCMTIK-UHFFFAOYSA-N 268.316 3.258 0 50 CGAA CCCCCOC(=O)Nc1nnc(CCC)s1 2493518 HKAWEVCBBJXURQ-UHFFFAOYSA-N 257.359 3.229 0 50 CGAA CCNc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2531044 GZTMNDOZYLMFQE-UHFFFAOYSA-N 257.211 3.244 0 50 CGAA in-vitro CCCCC(=O)Nc1ccc(NC(=O)CC)cc1OC 2819214 HORKOCAPRMYBAT-UHFFFAOYSA-N 278.352 3.172 0 50 CGAA CCCCc1c(C)cc(C)cc1OC[C@@H](O)CNC(C)C 4529111 UBKQMPYQEINAKV-INIZCTEOSA-N 293.451 3.384 0 50 CGAA Cc1ccc(N2CCN([C@H]3CC[C@H](C)C3)CC2)cc1 4980229 VSDGYWKRSROVPK-RDJZCZTQSA-N 258.409 3.306 0 50 CGAA CNC(=O)c1cc(Cl)ccc1OCc1ccccc1 6729593 NGZUARPNHQRWOF-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 55168511 BSXVAZZGSMOSNR-UHFFFAOYSA-N 295.382 3.271 0 50 CGAA O[C@@H](c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 101354688 GUVADVVPSJFACH-ROUUACIJSA-N 267.372 3.242 0 50 CGAA CC(C)C1=NO[C@@H](c2nc(C(C)C)nn2-c2ccccn2)C1 65395643 MNOFHTYTRTYPAF-CYBMUJFWSA-N 299.378 3.259 0 50 CGAA C[C@@H]1CN(CCOc2ccc3ccccc3c2)C[C@@H](C)O1 20168542 OOKYQHHMIVTWOH-HUUCEWRRSA-N 285.387 3.328 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1cc(C(C)C)n[nH]1 67851906 TWXXEIFSWNMFNJ-GFCCVEGCSA-N 261.369 3.104 0 50 CGAA Cc1ccc(CNC[C@H]2CCCO2)c(Br)c1 125918133 IZYAYNHASGGCAC-GFCCVEGCSA-N 284.197 3.026 0 50 CGAA CC(C)(Br)C(=O)NCc1ccccc1Cl 336607 UTQPUDVDTGGGGZ-UHFFFAOYSA-N 290.588 3.130 0 50 CGAA O=C(O)c1cccc2c1C(=O)N(c1ccccc1Cl)C2 1304672 HAKOCIYKDYTFQN-UHFFFAOYSA-N 287.702 3.199 0 50 CGAA COc1ccc(CC(=O)N[C@H](C)c2ccccc2)cc1C 72437243 KHSTXMQGWCKMTC-CQSZACIVSA-N 283.371 3.424 0 50 CGAA COCCOC(=O)N1CCCC[C@H]1c1cccc(OC)c1 72157928 YTCZPEUCFKPQHC-HNNXBMFYSA-N 293.363 3.005 0 50 CGAA Cc1ccc(CCC(=O)Oc2cccc(C=O)c2)cc1 31976023 XHUXCEGJNSIEDN-UHFFFAOYSA-N 268.312 3.346 0 50 CGAA CC(C)c1ccccc1N(C)C(=O)[C@@H]1CO[C@H](C)C1 334491415 FVEBGLBMDJNCEP-OLZOCXBDSA-N 261.365 3.198 0 50 CGAA Cn1ccc(CNCc2nc(C(C)(C)C)cs2)c1 125097518 KZZDKFHPRUUCQN-UHFFFAOYSA-N 263.410 3.069 0 50 CGAA CCc1csc(N2CCC[C@H]2c2cccnc2)n1 336409948 MALJRWFTCKMYEZ-ZDUSSCGKSA-N 259.378 3.442 0 50 CGAA COc1ccccc1-c1ccc(NC[C@]2(C)CCCO2)nn1 71762748 LIOUAPZVXGVVSH-KRWDZBQOSA-N 299.374 3.133 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)C(C)(C)Br 41712895 PBRIMGVOGDDYFV-SECBINFHSA-N 282.181 3.138 0 50 CGAA CC(C)C[C@H]1OCCC[C@H]1NCc1ccc(C(=O)O)cc1 263567727 GSFSDZGRDQOVRV-HZPDHXFCSA-N 291.391 3.068 0 50 CGAA COc1ncnc(C)c1-c1cccc(OC(C)C)c1 426699911 JUVWDTPZNDOEDM-UHFFFAOYSA-N 258.321 3.248 0 50 CGAA COc1cc(OC)nc(-c2ccccc2OCC(C)C)n1 426544284 DHJRBKQRUORXDU-UHFFFAOYSA-N 288.347 3.196 0 50 CGAA CCc1c(C)nc(N)nc1N[C@H](c1ncccc1C)C1CC1 95354181 VIKPVSWEMSUXDO-HNNXBMFYSA-N 297.406 3.196 0 50 CGAA CC(C)c1ccc([C@H](CCO)Nc2ccncn2)cc1 91593220 LLUHBKTWVBKVOH-HNNXBMFYSA-N 271.364 3.136 0 50 CGAA CC[C@H](C)CN(C)CC(=O)N1CCC[C@@H]2CCCC[C@@H]21 242038562 VMEBZONBCVZZPH-JYJNAYRXSA-N 280.456 3.146 0 50 CGAA CC(C)[C@H]1C[C@](N)(C(=O)Nc2cccnc2)c2ccccc21 952879475 ITYDTUAFQNACFK-CRAIPNDOSA-N 295.386 3.018 0 50 CGAA COc1cc(Cl)c(C)cc1NC(=O)NC1CCC1 74641327 WCMAEAXOJVAHDV-UHFFFAOYSA-N 268.744 3.331 0 50 CGAA CCC1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 205534544 NKNUNUULEAUHOL-UHFFFAOYSA-N 292.326 3.424 0 50 CGAA CN(C(=O)C1[C@@H]2CCCC[C@@H]12)c1nc2ccccc2o1 170023159 MTPPNWLIQLJFLU-GHMZBOCLSA-N 270.332 3.227 0 50 CGAA NCCCCc1nnc(NCCC2CCCCCC2)o1 1772708203 AMEXQXKKBQYARN-UHFFFAOYSA-N 280.416 3.123 0 50 CGAA CCC1(C)CCN(C[C@H]2CCC(=O)N(C(C)C)C2)CC1 1775981300 CTKYMZADXCISDE-OAHLLOKOSA-N 280.456 3.146 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)no1 5960358 VSOHPMGPBVXAPX-SNVBAGLBSA-N 294.738 3.351 0 50 CGAA Fc1ccc(N[C@H]2CCCN(CC3CC3)C2)cc1F 11842817 BHWOEFPKJKNIIQ-ZDUSSCGKSA-N 266.335 3.251 0 50 CGAA Cc1ccccc1CC[C@H]1CCCN(C(=O)c2cn[nH]c2)C1 12455893 CXJNQWUFYAWFTH-OAHLLOKOSA-N 297.402 3.203 0 50 CGAA Cc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1 19361471 HIFUXKJUQAFAJU-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA Cc1cccnc1CN1CCN([C@@H]2CCC(C)(C)C2)CC1 1857679080 WFZUNZSJQVPHGE-MRXNPFEDSA-N 287.451 3.086 0 50 CGAA c1cc(-c2nccn2CCc2ncc[nH]2)c2cccnc2c1 1857684955 LHVLBONTNWULES-UHFFFAOYSA-N 289.342 3.064 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1 283148 CANPECYEYBATAJ-VXGBXAGGSA-N 281.739 3.170 0 50 CGAA in-vitro Cc1c(Cl)cccc1C(=O)Nc1nc(C(C)C)nn1C 225590638 GRRJUPLXTLCYIS-UHFFFAOYSA-N 292.770 3.153 0 50 CGAA CC[C@@H](C)n1nc(C(=O)Nc2cncc(C)c2)cc1C 330731448 KQTNXMIHGBLXPF-LLVKDONJSA-N 272.352 3.118 0 50 CGAA NCc1cccc(NC(=O)C2(c3ccc(F)cc3)CCC2)c1 646579930 SDXDPKPKHGKINL-UHFFFAOYSA-N 298.361 3.345 0 50 CGAA CC(C)[C@@H](C)NC(=O)c1cccc([C@@H]2CCCN(C)C2)c1 856728422 SCEJYQDITYENBE-RHSMWYFYSA-N 288.435 3.270 0 50 CGAA Cc1csc(CN2CCC[C@H]2c2cccnc2)n1 334872898 RTECYYGPZRJBBY-ZDUSSCGKSA-N 259.378 3.184 0 50 CGAA COCCn1cc(N[C@@H](CCC(C)C)C2CC2)cn1 388913930 PBYHYIKPMJPHNS-HNNXBMFYSA-N 265.401 3.156 0 50 CGAA O=C(COc1ccc2ccc(=O)oc2c1)c1ccccc1 405983 XFZPLDRMRZGQKD-UHFFFAOYSA-N 280.279 3.055 0 50 CGAA O=C(Nc1cccc2nsnc12)c1ccc(F)cc1F 615297 CQJNWQLSZRUHAK-UHFFFAOYSA-N 291.282 3.222 0 50 CGAA C[C@H]1CN(c2ncncc2-c2ccccc2)CC(C)(C)CO1 2325767413 MOWQDAXGUAZWFQ-AWEZNQCLSA-N 297.402 3.395 0 50 CGAA C[C@@H]1[C@H](C(=O)N2CCC=C(c3ccccc3O)C2)[C@H]1C1CC1 2325791370 SRDQMWOAZZQYKY-RZAIGCCYSA-N 297.398 3.300 0 50 CGAA CN(C(=O)OC(C)(C)C)[C@H](CC1CCCCC1)C(=O)O 113037832 AFDTWSLGUIJFTE-GFCCVEGCSA-N 285.384 3.277 0 50 CGAA O=C(Nc1ccncc1)c1ccc(Br)cc1 244996 HIIIJRGDYWZDCZ-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)c1cccc(F)c1 446340 SLJNAILFAAWGJC-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA O=C(Nc1ccccn1)c1cc2c(s1)CCCC2 1056458 GRUXDLNVJFMSTQ-UHFFFAOYSA-N 258.346 3.274 0 50 CGAA C[C@H](NCCO)[C@H](C)C(c1ccccc1)c1ccccc1 2496803 OHQOVQBFELGAJG-HOTGVXAUSA-N 283.415 3.425 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccco1 3607349 HSRCAUXZFMTUSP-SNVBAGLBSA-N 279.723 3.017 0 50 CGAA NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1 3936852 YZZVIKDAOTXDEB-JTQLQIEISA-N 295.358 3.013 0 50 CGAA investigational Cc1ccc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 100564930 FKNMGKAEKYDAIW-OLZOCXBDSA-N 275.735 3.017 0 50 CGAA CC(C)[C@@H](Nc1ccc2cc[nH]c2n1)c1nccn1C 72421564 VQYDALPTRSNWSR-CYBMUJFWSA-N 269.352 3.106 0 50 CGAA CC(C)Cc1cc(-c2nc3c([nH]2)c(C(C)C)nn3C)n[nH]1 67725688 UEQOAJOMFVRNFE-UHFFFAOYSA-N 286.383 3.008 0 50 CGAA CCN1CCC[C@H](CNc2nc(C)cc(C3CCC3)n2)C1 71763292 PNVABEPCGMLLSV-CQSZACIVSA-N 288.439 3.196 0 50 CGAA CCO[C@H]1CCC[C@@H]1Nc1ccc(N(C)C)cc1C 252491465 LNAYACINSMXTSB-HOTGVXAUSA-N 262.397 3.431 0 50 CGAA C[C@H](COc1ccccc1)NCCc1nc2ccccc2[nH]1 67723279 AYAQUXBLPUHFGB-CQSZACIVSA-N 295.386 3.163 0 50 CGAA COc1ccc2c(=O)cc(-c3ccc(C=O)cc3)oc2c1 336213 ALZSDVUAVKRPPG-UHFFFAOYSA-N 280.279 3.281 0 50 CGAA CC[C@H](c1ccccn1)N(C)C(=O)c1onc2ccccc12 67954993 LJRTZYCTVZYMFF-OAHLLOKOSA-N 295.342 3.446 0 50 CGAA CSCC(=O)Nc1ncc(Cc2cccc(F)c2)s1 31993275 UNTHRDRIDBTJTK-UHFFFAOYSA-N 296.392 3.175 0 50 CGAA CN1C(=O)O[C@]2(C)CC(C)(C)c3ccccc3[C@@]12C 1430408 YLDLHAXVOSAMHE-HZPDHXFCSA-N 259.349 3.424 0 50 CGAA c1ccc2nc(N3CCC[C@@H](c4nccs4)C3)cnc2c1 253420004 QADJGQVSIOZQFR-GFCCVEGCSA-N 296.399 3.470 0 50 CGAA CO[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 4030570 HQUUYZZHMQPBPR-OAHLLOKOSA-N 268.316 3.147 0 50 CGAA Cc1ccc2cc(C(=O)N(C)c3ncccc3F)ccc2n1 152374687 UZIYLLCNZUPOMP-UHFFFAOYSA-N 295.317 3.354 0 50 CGAA C[C@@H](N)c1cccc(-c2ccnc3c2ccn3C)c1 77343512 CYCSEQXTEGMAQQ-LLVKDONJSA-N 251.333 3.260 0 50 CGAA Cc1ccc2c(c1)N=C(O)[C@@]2(O)CC(=O)c1cccs1 328599885 UGZPDZBSLYMAGX-OAHLLOKOSA-N 287.340 3.119 0 50 CGAA O=C(Nc1cccc2c1CCO2)N[C@@H]1CC12CCCCC2 333053436 QVQVNOSDTFZSNW-OAHLLOKOSA-N 286.375 3.466 0 50 CGAA Cc1ccc(OCC(F)(F)F)c(Br)n1 71766324 VHBZYRJBUIDLGI-UHFFFAOYSA-N 270.048 3.094 0 50 CGAA C[C@@H](C1CCN(Cc2ccc3ccn(C)c3c2)CC1)N(C)C 77406859 GEABCADQSFRUQW-HNNXBMFYSA-N 299.462 3.340 0 50 CGAA Cc1ccc(C)c2c(C)c(C(=O)N3CC=CC3)[nH]c12 71776667 ABUVRBHBWXKXOD-UHFFFAOYSA-N 254.333 3.105 0 50 CGAA O=C(c1[nH]cnc1-c1ccccc1)N1C[C@H]2CC=CC[C@H]2C1 71754144 LDHSCJBSJGWYHO-GASCZTMLSA-N 293.370 3.115 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@@H]1CCCC[C@@H]1O 132782606 TYOQTCYSNPTNDU-AAEUAGOBSA-N 296.798 3.321 0 50 CGAA CNc1nccc(-c2sc(-c3ccncc3)nc2C)n1 221605310 WQZOSXWLAHJCEF-UHFFFAOYSA-N 283.360 3.012 0 50 CGAA Nc1cc(Cl)cc(Cl)c1I 137545797 RTWDGFDAZRIZTF-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA CC(C)c1ccc([C@H](C)NC(=O)Nc2cccnn2)cc1 178249996 CTFVDSNZBQTXDR-LBPRGKRZSA-N 284.363 3.483 0 50 CGAA CCN(Cc1cc2c(cc1Cl)OCO2)C1CCOCC1 97797261 JCPSUHFNFGMHQU-UHFFFAOYSA-N 297.782 3.070 0 50 CGAA CCCCn1nc(CC(C)C)nc1[C@H](C)n1ccnc1C 96160938 WYUMHZFICZITLW-ZDUSSCGKSA-N 289.427 3.391 0 50 CGAA COc1ccc(-c2cncc(C(=O)O)c2)c2cccnc12 534640874 DRPXPGRTNYWEPG-UHFFFAOYSA-N 280.283 3.004 0 50 CGAA COc1ccccc1NC(=N)c1ccccc1OC 143972674 DRQKGHZNTXISPF-UHFFFAOYSA-N 256.305 3.141 0 50 CGAA COCc1ccc(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)cc1 299792270 FMJYPISUGRAGRO-SAJCDORXSA-N 299.414 3.341 0 50 CGAA Cc1ccc(C(=O)O)cc1-c1noc(C2CCC2)n1 725273526 JEGROTFDFOBPAX-UHFFFAOYSA-N 258.277 3.011 0 50 CGAA Oc1c(C(F)(F)F)ccc2c1cnn2[C@H]1CCCCO1 953124103 QORUNXBAJPJHMG-LLVKDONJSA-N 286.253 3.460 0 50 CGAA CC(C)c1ccc([C@@H](CO)NCc2cc(C3CC3)n[nH]2)cc1 1875283993 IFWPBAOEJDXOSB-GOSISDBHSA-N 299.418 3.234 0 50 CGAA C=CC(=O)N(Cc1nc(C)sc1C)[C@H](C)C(F)(F)F 1875388107 NEBPMJRUYGSVNN-MRVPVSSYSA-N 292.326 3.225 0 50 CGAA Cn1cc(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)n1 84130988 MEPXWTFQSBYCQW-UHFFFAOYSA-N 258.321 3.083 0 50 CGAA C1=CC[C@H](CN[C@H]2CCCO[C@@H]2c2ccncc2)CC1 275523339 LIKWROMIDXYEGQ-BHYGNILZSA-N 272.392 3.248 0 50 CGAA COC1CCC(N[C@@H](C)[C@@H](c2ccccc2)N(C)C)CC1 186319546 WYDAWIFFOIEGQB-KUQKPQIMSA-N 290.451 3.225 0 50 CGAA Cc1cncc(-c2ccc(N3CCCC3=O)c(C)c2)c1 665190670 IQLMRBJNURFECF-UHFFFAOYSA-N 266.344 3.492 0 50 CGAA CC(C)(C)OC(=O)N(CCCCO)Cc1ccccc1 19089448 LJWTWHZDQSLGOH-UHFFFAOYSA-N 279.380 3.196 0 50 CGAA in-vitro CCN(CC)CC(=O)N(CC)[C@H](C)CCCC(C)C 2168036 WSSVAIYTPRFILW-OAHLLOKOSA-N 270.461 3.392 0 50 CGAA O=C(Nc1cccc(N2CCCC2)c1)c1ccco1 20498399 XCYGIXDQCHLCCK-UHFFFAOYSA-N 256.305 3.132 0 50 CGAA CCC[C@H](C(=O)c1ccc(OC)c(OC)c1)N1CCCC1 13682141 AGRVUDWDZKZCAA-CQSZACIVSA-N 291.391 3.151 0 50 CGAA in-vitro COc1cccc(C[C@H]2CN(Cc3ccccc3)CCO2)c1 15072396 ZHVUHQVIGZXASH-IBGZPJMESA-N 297.398 3.139 0 50 CGAA COc1ccc2cc3cc(C(=O)O)sc3nc2c1 19229963 FBYCIVDGRKVDGV-UHFFFAOYSA-N 259.286 3.156 0 50 CGAA Cc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CC1 6703698 LWSKOQYLEZGTDX-UHFFFAOYSA-N 294.354 3.140 0 50 CGAA Cc1c(NC(=O)N2CC[C@@H]2C(C)C)cnn1CCC(C)C 455016838 YWHUUZFIMPIAHB-OAHLLOKOSA-N 292.427 3.500 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1cccnc1 6700347 IOCXPRYYDBDUIC-KGLIPLIRSA-N 260.381 3.416 0 50 CGAA CC(C)c1nnc(CN2CCCC[C@H]2c2nccs2)o1 171147546 PPBNHXXYEJEKNZ-NSHDSACASA-N 292.408 3.377 0 50 CGAA O=C(Cc1ccccc1)N1CC[C@@H](c2ccccc2)C1 249522 AOAAKPKESCSLKH-QGZVFWFLSA-N 265.356 3.245 0 50 CGAA Cn1nc(C2CC2)cc1-c1ccnc(Nc2ccccn2)c1 2325840518 DAQUZZMMSGWAIF-UHFFFAOYSA-N 291.358 3.498 0 50 CGAA COc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1OC 49850 ONUZZMGFIJTAHF-LBPRGKRZSA-N 297.354 3.295 0 50 CGAA O=C(NCCC1=CCCCC1)c1ccc2snnc2c1 94983 IQFXXXUIPXPRBU-UHFFFAOYSA-N 287.388 3.312 0 50 CGAA Nc1ncc(Cc2ccc(Br)cc2)s1 137444 HGWLTZOMQZIUBW-UHFFFAOYSA-N 269.167 3.079 0 50 CGAA in-vitro CCOC(=O)c1cnc2ccc(OC)cc2c1Cl 140166 QURGQUFEJWWDRF-UHFFFAOYSA-N 265.696 3.074 0 50 CGAA Cc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O 273922 AKPXPYBFWKCJDV-UHFFFAOYSA-N 271.703 3.449 0 50 CGAA COc1cccc(N2CCN([C@H]3CCC[C@@H](C)C3)CC2)c1 277027 HXEKKNXIQWDGBK-CVEARBPZSA-N 288.435 3.396 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cc(C)ccc1C 514748 NOVFFCAODUCXAZ-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA COc1ccc(-c2nn(-c3ccc(F)cc3)cc2C=O)cc1 732154 YBQMNDIWOBMXLG-UHFFFAOYSA-N 296.301 3.500 0 50 CGAA CCCCc1cc(=O)oc2c(OC)c(OC)ccc12 2865682 AZQGZPVURQNWNZ-UHFFFAOYSA-N 262.305 3.153 0 50 CGAA biogenic CC(=O)N1C/C(=C\c2ccccc2)C(=O)c2ccccc21 4692919 WFYHVOJXJXPUIW-RVDMUPIBSA-N 277.323 3.319 0 50 CGAA CCCCN(CCCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 4917643 KRKZCYPTRWNCDV-KGLIPLIRSA-N 281.396 3.082 0 50 CGAA Cc1cc(CN(Cc2ccco2)[C@@H](C)C(C)C)[nH]n1 55271521 KRZILARWKSRIQU-ZDUSSCGKSA-N 261.369 3.358 0 50 CGAA CC(=O)[C@H](C)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 8299604 INZGFZXDDUKYND-JTQLQIEISA-N 294.734 3.420 0 50 CGAA NC(=S)Nc1ccc(Br)c(C(F)(F)F)c1 57327548 QOZRMDHHPQZZHI-UHFFFAOYSA-N 299.115 3.123 0 50 CGAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)CCC1CCCC1 248165069 ZKIYXZLZRXHENG-JKSUJKDBSA-N 278.440 3.042 0 50 CGAA COc1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1Cl 67921179 XBFFEEMQXOABTO-UHFFFAOYSA-N 288.734 3.384 0 50 CGAA CCOC(=O)c1c(C)nn(-c2cccc3cccnc23)c1C 1402781 RUTXGHDMAIHLAF-UHFFFAOYSA-N 295.342 3.214 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(C(=O)O)ccc1Cl 2582916 ALVJRTBBSXWWQE-UHFFFAOYSA-N 271.700 3.385 0 50 CGAA CCc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1 2800748 DYQAPLYDTPPTDY-UHFFFAOYSA-N 274.393 3.398 0 50 CGAA Cn1cncc1CN1CC[C@@H](c2cccc(Cl)c2)C1 215081309 OQCHNIMKCJZWOJ-CYBMUJFWSA-N 275.783 3.063 0 50 CGAA CCCCCc1nnc(NC(=O)c2cncc(F)c2)s1 123535855 FLMBOPXYCXEIPU-UHFFFAOYSA-N 294.355 3.057 0 50 CGAA O=C(Nc1ccccc1F)c1ccc(Cn2ccnc2)cc1 38849266 LSICILWCXFXXMN-UHFFFAOYSA-N 295.317 3.323 0 50 CGAA FC(F)(F)Cn1ccnc1-c1ccc(-n2cccn2)cc1 71589707 SFHXJHXZLPKQIM-UHFFFAOYSA-N 292.264 3.298 0 50 CGAA COc1cc(Nc2nc3ccccc3n2C)cc(OC)c1 1175103393 SDCOQETUVYHAOR-UHFFFAOYSA-N 283.331 3.334 0 50 CGAA Cc1ccc(CC(=O)NC(C)(C)c2c(C)noc2C)cc1 286713700 QOMYGEOCYODNPL-UHFFFAOYSA-N 286.375 3.194 0 50 CGAA Cc1nccn1CCn1ccc2cc(Cl)ccc21 129661291 FYZDVFIKIFFTAF-UHFFFAOYSA-N 259.740 3.500 0 50 CGAA C[C@@H]1c2ccccc2CCN1c1nc(C(=N)O)cs1 335077765 WWCRQSUTJHYBSZ-SECBINFHSA-N 273.361 3.150 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2cc(C)oc2C)cn1 222342444 YMDTVMMHQSHNRA-NSHDSACASA-N 258.321 3.091 0 50 CGAA O=C(c1cncc(F)c1)N1CC[C@@H](C2CCCCC2)C1 222980848 CVXZIYQRKLOYDN-CYBMUJFWSA-N 276.355 3.263 0 50 CGAA CO[C@@H](CNC(=O)CC(F)(F)F)c1cccc(Cl)c1 266283318 BCKBBLCSCJFGFX-JTQLQIEISA-N 295.688 3.096 0 50 CGAA CC1(C)OC[C@H](N2CCCCC2)[C@@H](c2ccccc2)O1 95918096 NYILHNFZMOENDP-JKSUJKDBSA-N 275.392 3.365 0 50 CGAA Cc1ncncc1C(=O)N(C)Cc1cc2ccccc2s1 97155917 MKUOJGXMXPOEMD-UHFFFAOYSA-N 297.383 3.272 0 50 CGAA O=C(O)c1ccc(Cl)c(Cl)c1OC(F)F 263623756 KLXKDZSAIOFFDE-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA CC(C)(C)C(=O)Nc1cnccc1C(=O)C(C)(C)C 261507203 GKWLNLQUPSWHPC-UHFFFAOYSA-N 262.353 3.295 0 50 CGAA Cc1c(CNC(=O)[C@@H](C)OC(C)C)oc2ccccc12 299757712 AMQPLDSMCBDDNA-GFCCVEGCSA-N 275.348 3.171 0 50 CGAA O=C1CC[C@@H](NC2(c3ccccc3)CC2)CCN1CC1CC1 584896524 SPVNXGGKKTXQOF-QGZVFWFLSA-N 298.430 3.056 0 50 CGAA Clc1ccc(CN2CC[C@@H](c3cnccn3)C2)cc1 1198158175 ZOSJBIMOZCEBOV-CYBMUJFWSA-N 273.767 3.120 0 50 CGAA O=C(CCc1ccccc1F)N1CCc2cc(F)ccc21 669892964 XJWLQYFHBXLXEY-UHFFFAOYSA-N 287.309 3.487 0 50 CGAA CN(C(=O)COC1(C)CCC1)[C@H]1CCCc2ccccc21 772970699 GVSINPIBRXQOCY-INIZCTEOSA-N 287.403 3.482 0 50 CGAA O=C(Nc1ccccc1N1CCCCC1)c1cccnc1 587067 YHQWLQVUXQKHGB-UHFFFAOYSA-N 281.359 3.324 0 50 CGAA Cc1cnc(C(C)(C)NCc2nc(C(C)C)ns2)s1 1119732511 LNGCRBHRSZKBNN-UHFFFAOYSA-N 296.465 3.451 0 50 CGAA Cn1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)n1 610358 RGCDLOJNNSPNAL-UHFFFAOYSA-N 285.134 3.371 0 50 CGAA CC(=Cc1ccc(C(=O)O)cc1Cl)c1cnccn1 1857531743 XDVFYQGUWRPZCT-UHFFFAOYSA-N 274.707 3.389 0 50 CGAA CN=c1ncc(-c2ccc(C3CC3)cc2Cl)c[nH]1 1875349604 DOFWAZOPHYYOQS-UHFFFAOYSA-N 259.740 3.138 0 50 CGAA Cc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)c(C)c1 5968041 PRYBYAYBIFXKDM-SJLPKXTDSA-N 299.414 3.394 0 50 CGAA c1ccc(CNCc2nnc(-c3ccccc3)o2)cc1 15922177 AYAJCIQLVOKJRD-UHFFFAOYSA-N 265.316 3.026 0 50 CGAA CCN(CC)C(=O)c1cc(-c2ccc(Cl)cc2)on1 3907688 CVOSVASYNCOCHY-UHFFFAOYSA-N 278.739 3.477 0 50 CGAA CN(C)CCOC(=O)Nc1cc(Cl)cc(Cl)c1 4794705 BHOVKULWFSVLLV-UHFFFAOYSA-N 277.151 3.104 0 50 CGAA O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 176802 PZGOKVPNKLOQMP-UHFFFAOYSA-N 282.274 3.377 0 50 CGAA in-vitro CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 388642 XIJAGFLYYNXCAB-QGZVFWFLSA-N 267.372 3.017 0 50 CGAA in-vitro CN(C)Cc1ccc(-c2ccccc2CC(=O)O)cc1 32003773 ZLAFLAOVFSJBNZ-UHFFFAOYSA-N 269.344 3.042 0 50 CGAA COC(=O)c1cc(Cl)c(Cl)c(Cl)c1N 1857787159 KJFVEZQOSCANHA-UHFFFAOYSA-N 254.500 3.016 0 50 CGAA CCc1ccc(O[C@@H](C)C(=O)NC2CCCC2)cc1 13327855 PCPHTHQAUJWUSD-LBPRGKRZSA-N 261.365 3.075 0 50 CGAA Cc1scc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)c1C 263545027 SVRCNTSZVHMQKB-LBPRGKRZSA-N 295.404 3.082 0 50 CGAA Cc1ccc(S(=O)(=O)[N@]2[C@H](C)[C@H]2c2ccccc2)cc1 2039087224 VFDVJMZURMPFOQ-XOKHGSTOSA-N 287.384 3.129 0 50 CGAA Cc1sccc1CN1CC[C@@H](Oc2ccccn2)C1 295458493 VTPZMRJBVAHGDD-CQSZACIVSA-N 274.389 3.105 0 50 CGAA Fc1ccc(I)c(Cl)c1 167043 POTCKVPDYXEGSV-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro C[C@@H](Cc1ccc(F)cc1)N(CCO)Cc1ccccc1 213519 SSAOAMRQNCTGDM-HNNXBMFYSA-N 287.378 3.251 0 50 CGAA CC(=O)c1ccc(N2CCN([C@@H]3CC[C@H](C)C3)CC2)cc1 216034 NTYODQYQJPKUBJ-KBXCAEBGSA-N 286.419 3.200 0 50 CGAA O=C(NCc1cccc(Cl)c1)c1ccc(F)cc1 3562424 OYQOEIBPVDUWJT-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA COCCNCc1ccccc1OCc1ccc(C)cc1 6746064 IBTDZLQECHVGHP-UHFFFAOYSA-N 285.387 3.310 0 50 CGAA COc1ccc2nc(NC(=O)C(C)(C)C)sc2c1 8997148 OHMBNCHWPBSVNQ-UHFFFAOYSA-N 264.350 3.290 0 50 CGAA COC(C)(C)C[C@H](C)NCc1cccc(-n2cccn2)c1 65503424 NPGSOPSQPQDCLN-AWEZNQCLSA-N 287.407 3.166 0 50 CGAA CC(C)[C@@H]1OCC[C@H]1c1nc(CCc2ccccc2)no1 252498857 ROABAUFYMSTALY-ZBFHGGJFSA-N 286.375 3.383 0 50 CGAA C[C@H](CCCC(C)(C)O)N[C@@H]1CCN(c2ccccc2)C1 32553444 SYCRHRPRHUVTFA-HZPDHXFCSA-N 290.451 3.185 0 50 CGAA Cn1ccc2c(-c3ccccc3C(=O)NC3CC3)ccnc21 72411918 RTHNCHJLXUOLKH-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA COc1ncc(C)cc1[C@H]1CCN(Cc2ccccc2)C1 39961335 AHBXRADRQXAJOS-INIZCTEOSA-N 282.387 3.388 0 50 CGAA CCOC1CC(C(=O)Nc2ccc(OC(C)C)cc2F)C1 286626982 JJUQKMWAFDSTNU-UHFFFAOYSA-N 295.354 3.367 0 50 CGAA C[C@@H](CN1CCC[C@H](c2ccccc2)C1)n1ccnc1 199821149 ISLITEYWWXXSMI-RDJZCZTQSA-N 269.392 3.324 0 50 CGAA CC(C)(C)OC(=O)NCC[C@H]1CNc2ccccc2C1 616670108 YXSNSUVQYFKYIZ-GFCCVEGCSA-N 276.380 3.186 0 50 CGAA CC(C)Cc1noc(CN(C)Cc2coc(C(C)C)n2)n1 97785119 MJHVTEUYOZCROQ-UHFFFAOYSA-N 292.383 3.012 0 50 CGAA COc1c(Br)cccc1C(F)(F)F 95932375 UAIBULUADVTEFX-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA O=C(CCC1CC1)N1CC[C@H](c2ccc(F)cc2)C1 268092119 UJGGWTZDKMWRAF-AWEZNQCLSA-N 261.340 3.332 0 50 CGAA CCn1ccnc1[C@H]1CCCN(C(=O)C2CCCCC2)C1 92077790 UXABAWGYSHRCOZ-HNNXBMFYSA-N 289.423 3.189 0 50 CGAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 95393629 IXRLEZPGACZDIB-TXEJJXNPSA-N 295.260 3.161 0 50 CGAA O=C(Nc1ccon1)N1CCC[C@@H](c2ccccc2)CC1 183520169 HZSMUFCHPQBBLJ-CQSZACIVSA-N 285.347 3.476 0 50 CGAA Nc1cc(Cl)c(Cl)c(I)c1 263624937 VJOMJKJEXWLTES-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA CN1CCC(OCCCN[C@@H]2CCCC(C)(C)C2)CC1 823764832 JVHRPRWIOWWIDT-OAHLLOKOSA-N 282.472 3.046 0 50 CGAA O=C(CCc1cn[nH]c1)N1CCC[C@H](c2ccccc2)CC1 827929523 VFJQZMJHNPLBGD-KRWDZBQOSA-N 297.402 3.139 0 50 CGAA CC(C)(C)OC(=O)NC[C@H](C(=O)O)c1ccccc1Cl 685945541 ROJRSGGMPTYNBZ-JTQLQIEISA-N 299.754 3.033 0 50 CGAA Cc1cc(C)n(-c2ccc(OC[C@H]3C[N@]3C3CCC3)cc2)n1 1875378510 FDDAMJPNSIOKRN-YLJYHZDGSA-N 297.402 3.105 0 50 CGAA CCOc1ccc(CN(C)[C@@H](CC)c2ccccn2)cn1 952988898 QSLFBEIMCIPBGQ-INIZCTEOSA-N 285.391 3.458 0 50 CGAA O=Cc1cc(Br)cc(C(F)(F)F)c1F 74934298 NYEXEDWUBIBSMY-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA in-vitro Brc1cncc(CN[C@@]23CCCC[C@H]2C3)c1 631228387 YCKIXRCIHSUUSN-WCQYABFASA-N 281.197 3.266 0 50 CGAA Cc1nnsc1COc1ccc(F)c2c1C(=O)C[C@H]2C 563209141 ATXDMCOSKQKAKL-SSDOTTSWSA-N 292.335 3.255 0 50 CGAA CCCc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)o1 1529172344 FNNJLWYABIUQII-NMWPEEMBSA-N 277.408 3.213 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)NCCc1ccccc1 365095 LGNVATKFPGJARG-OAHLLOKOSA-N 283.371 3.121 0 50 CGAA C[C@H](NC(=O)CC1(O)CCC1)c1cc2cc(F)ccc2o1 1615626502 ZJQYUZZNVSDYOM-JTQLQIEISA-N 291.322 3.054 0 50 CGAA c1ccc(Cc2ccccc2OC2CCNCC2)cc1 12138383 FZBQOBOSIQUVSG-UHFFFAOYSA-N 267.372 3.408 0 50 CGAA COC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1 13327088 WBNKLPFYRFEGPE-UHFFFAOYSA-N 297.354 3.435 0 50 CGAA Cc1ccccc1N/C=C1\C(=O)Nc2ccccc21 2914011 YDDDTZWRJRQCTA-RAXLEYEMSA-N 250.301 3.400 0 50 CGAA CCCCNC(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1 6629023 VSQPKWKCHQBXGF-HNNXBMFYSA-N 289.423 3.015 0 50 CGAA CCCc1cnc(C)nc1-c1ccc([C@H]2CNC(=O)C2)cc1 1875246904 GZIHFQLLLHJFBU-MRXNPFEDSA-N 295.386 3.008 0 50 CGAA CCC[C@@H](C)Nc1ncnc2sc3c(c12)CCN(C)C3 205365853 HTUNBARMIQPVPM-SNVBAGLBSA-N 290.436 3.280 0 50 CGAA NC(=O)c1c(F)cccc1-c1cnc2cc(F)ccc2c1 1875249026 FUZNYNCCVIGGDZ-UHFFFAOYSA-N 284.265 3.279 0 50 CGAA CCCc1cc2c(cc1NC(=O)c1ccco1)OCO2 4618829 HRCIUFHQHWDBTL-UHFFFAOYSA-N 273.288 3.213 0 50 CGAA Cc1cccc(NC(=O)COc2ccccc2C)c1 191426 KIPSKOJAJSNTKS-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA COC1(C)CCN(Cc2ccc3c(c2)CCC3)CC1 271807109 XQJPFZYWDFTNPZ-UHFFFAOYSA-N 259.393 3.176 0 50 CGAA CC(C)=C[C@H]1[C@H](C(=O)NCCOc2ccccc2)C1(C)C 4717882 WXXUMYXATSQYMX-JKSUJKDBSA-N 287.403 3.420 0 50 CGAA CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1 8323970 NNAVAMMYZQKISQ-UHFFFAOYSA-N 270.332 3.349 0 50 CGAA Cc1ccccc1C(=O)N[C@H](C)c1ccc2c(c1)OCO2 374771 OVAYVWRNHTVUGD-GFCCVEGCSA-N 283.327 3.215 0 50 CGAA Cc1cc(C)cc(NC(=O)[C@H]2COc3ccccc3O2)c1 130565 ZZKGGJRFZHQPMD-MRXNPFEDSA-N 283.327 3.082 0 50 CGAA CNC(=O)N1c2ccccc2CCc2ccccc21 173777 RBZYGXWEIAEBHN-UHFFFAOYSA-N 252.317 3.263 0 50 CGAA Cc1cc(OCC(=O)N2CCCCC2)cc(C)c1Cl 318868 DLTQVZZTCKRLSG-UHFFFAOYSA-N 281.783 3.348 0 50 CGAA Cc1nnc(C)c2c(C)n(-c3ccc4c(c3)OCO4)c(C)c12 313625 VIBMYNDPOWNZMP-UHFFFAOYSA-N 295.342 3.383 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 450887 OXQURDRTSMICOG-UHFFFAOYSA-N 269.300 3.019 0 50 CGAA CCOc1ccc(C(=S)N2CCCC2)cc1OCC 1078376 IQGAZMRGFNWYRF-UHFFFAOYSA-N 279.405 3.255 0 50 CGAA COc1ccc(NC(=O)c2ccc(Cl)nc2)c(OC)c1 3615225 IYHABNQNOJTSNS-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)no1 4750308 JWXWWEWIOABOMZ-LBPRGKRZSA-N 274.320 3.006 0 50 CGAA O=C(NCc1ccccc1)c1cc(Cl)ccc1F 7943316 PZNLVGODJVUXCS-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA CCCN(C/C=C/c1ccccc1)C(=O)c1ccnnc1 65455911 BSULYOGHAIDHDU-RMKNXTFCSA-N 281.359 3.042 0 50 CGAA C1CCC([C@@H]2[C@@H]3CCCN3CCN2[C@@H]2CCSC2)CC1 22078504 SCAYWBJPDCRYKZ-IXDOHACOSA-N 294.508 3.221 0 50 CGAA Cc1[nH]c2c(-c3nc(-c4ncccn4)no3)cccc2c1C 32547872 LGJLWAURCQTNFI-UHFFFAOYSA-N 291.314 3.292 0 50 CGAA COc1c(C)cc(-c2ccc3nc[nH]c(=O)c3c2)cc1C 67712998 MPGQQRNTXLKPEN-UHFFFAOYSA-N 280.327 3.216 0 50 CGAA CCCn1ncc(C(=O)N(CC)Cc2ccc(C)o2)c1C 65533003 YWQFTHQHVPNBQV-UHFFFAOYSA-N 289.379 3.165 0 50 CGAA O=C1c2ccncc2C(=O)N1c1ccc(Cl)c(Cl)c1 4717388 ZRQXYPHSJWILTJ-UHFFFAOYSA-N 293.109 3.189 0 50 CGAA CCCc1nc(CN2C[C@H](c3cccs3)C[C@@H]2C)no1 366647995 ZAYCHYILCGJSPN-NWDGAFQWSA-N 291.420 3.462 0 50 CGAA CCCCc1nc(Cl)c(CN(C)Cc2ccccn2)[nH]1 215453719 HYMROJBCVCZBDY-UHFFFAOYSA-N 292.814 3.433 0 50 CGAA C[C@H](NC(=O)CCc1ccncc1)C1=CCCCC1 215978229 KCJLCJNQZZMDNJ-ZDUSSCGKSA-N 258.365 3.019 0 50 CGAA COCC[C@H]1CCCN(Cc2c(OC)ccc(F)c2F)C1 216108733 MFSIPVLTBYUXMR-GFCCVEGCSA-N 299.361 3.222 0 50 CGAA Cc1csc(NC(=O)N2CCS[C@@H](C(C)C)C2)n1 174351617 FJVFUUVAOKBIHV-SNVBAGLBSA-N 285.438 3.057 0 50 CGAA O=C(Nc1nccs1)[C@H]1C[C@]12CCCc1ccccc12 174949512 JISBNNZODFDGKK-CJNGLKHVSA-N 284.384 3.376 0 50 CGAA CCOc1ccc(CCC(=O)N[C@H]2CCC[C@H]2F)cc1 340789313 SFOWOVSXIGVBKU-CABCVRRESA-N 279.355 3.025 0 50 CGAA COc1cc(C)cc(OC)c1-c1cc2nc[nH]c2nc1C 426667138 SMHAWOBNRUNJRY-UHFFFAOYSA-N 283.331 3.259 0 50 CGAA Cc1cccc([C@@H](C(=O)NCC2CCCCC2)N(C)C)c1 95392744 KALDRDHVZMWQGB-KRWDZBQOSA-N 288.435 3.294 0 50 CGAA Cc1ccc(-c2nn3ccnc(Cl)c3c2C=O)cc1 98211115 IINSTLZOGWMGGQ-UHFFFAOYSA-N 271.707 3.171 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1cn2cc(C)ccc2n1 91365293 VPXOGGPHQVRIQX-CQSZACIVSA-N 283.375 3.214 0 50 CGAA CC1(C)CN(C(=O)c2cccc(O)n2)C[C@@H]1c1ccccc1 336381087 KOPZLQCJNNQUKH-CQSZACIVSA-N 296.370 3.053 0 50 CGAA O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1cccc2ccccc12 239248159 YEWHBSRIDHMXMR-WRFANHODSA-N 291.350 3.375 0 50 CGAA COC1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1 298285826 VTTWJNPIGIDDEM-UHFFFAOYSA-N 294.704 3.369 0 50 CGAA C[C@H](NC(=O)N(C)CC(F)(F)F)c1cc(F)cc(F)c1 534640925 PZSDXGGZWQEQPO-ZETCQYMHSA-N 296.239 3.230 0 50 CGAA COc1ccc(C(C)(C)NC(=O)[C@@H]2CC2(C)C)cc1 824654589 RZDGHFXTZMMOSC-ZDUSSCGKSA-N 261.365 3.093 0 50 CGAA Cc1cc(SCC2CC2)nc(-c2ccccn2)n1 1875287882 FAXSLWBWYULHEI-UHFFFAOYSA-N 257.362 3.349 0 50 CGAA COC[C@@H](C)N(Cc1ccccc1C)Cc1cccnc1N 952873467 ZGWAQFFRRXCLPH-OAHLLOKOSA-N 299.418 3.009 0 50 CGAA C=CC(=O)Nc1nc2c(s1)-c1cc(OC)ccc1CC2 1776007310 VAHXVSZIDGMNIH-UHFFFAOYSA-N 286.356 3.042 0 50 CGAA c1cc2c(cc1-c1noc(CC3CCCC3)n1)OCO2 546996180 BILIFHSRYITBDE-UHFFFAOYSA-N 272.304 3.198 0 50 CGAA CC(C)[C@@H]1CN(C(=O)[C@H](C)c2cnccn2)c2ccccc21 585129360 GYXSHPKXFQCAQB-HIFRSBDPSA-N 295.386 3.367 0 50 CGAA c1ccc(-c2noc([C@H]3CCCN3C3CCCC3)n2)nc1 275705904 QYDLSGVMLWLGHY-CQSZACIVSA-N 284.363 3.211 0 50 CGAA c1nc(N2CCC([C@H]3CCCO3)CC2)c2sccc2n1 276026174 NUWLVVPGNKXNPJ-CYBMUJFWSA-N 289.404 3.087 0 50 CGAA CCOc1ccc2c(c1)[C@@H](NCc1ccncc1)CCO2 187547697 UHPLUKHPUBFFAI-INIZCTEOSA-N 284.359 3.094 0 50 CGAA CCCCn1nc(C)cc1NC(=O)c1cc(C)nc(C)c1 1529161647 NPHFWPNWKVYIOF-UHFFFAOYSA-N 286.379 3.256 0 50 CGAA CC(=O)c1cnc(N[C@@H](C)Cc2ccsc2)nc1C 1704325002 GHTCZIGKINEQOG-VIFPVBQESA-N 275.377 3.092 0 50 CGAA Cc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1C 452522 MNERVVSEYSRMOQ-UHFFFAOYSA-N 299.399 3.134 0 50 CGAA O=C1C[C@@H](Cc2ccccc2)C(=O)N1c1ccc(Cl)cc1 458724 UHKWRMAQUQGVHY-CYBMUJFWSA-N 299.757 3.462 0 50 CGAA Cc1ccc(NC(=S)NC(=O)C(C)(C)C)c(C)c1 1216340 FHQRWLNQLWNECG-UHFFFAOYSA-N 264.394 3.163 0 50 CGAA C[C@@H]1CN(Cc2ccc(O)cc2)Cc2ccccc2O1 12099636 WMEFXYQHXISYKL-CYBMUJFWSA-N 269.344 3.175 0 50 CGAA COc1cccc(-c2nc3c(C)cc(C)cc3c(=O)o2)c1 12421350 YTHYXWAUNOGVIV-UHFFFAOYSA-N 281.311 3.480 0 50 CGAA CCCCC(=O)N1CCN(Cc2ccccc2Cl)CC1 16604159 IAAULZOPUSNQRV-UHFFFAOYSA-N 294.826 3.174 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 4551176 VSALVHFAHGDGSR-UHFFFAOYSA-N 276.723 3.386 0 50 CGAA COc1ccccc1C(=O)NCCSC1CCCCC1 4733098 QCURFIWZZJOGLY-UHFFFAOYSA-N 293.432 3.491 0 50 CGAA Cc1ccsc1-c1nnc(NCc2cccn2C)o1 225583836 XOTJAYWCQKYMHN-UHFFFAOYSA-N 274.349 3.057 0 50 CGAA COC1([C@H](C)NC(=O)c2ccc(C)nc2C(C)C)CCC1 416032733 WIYLEUOHCHBVFK-ZDUSSCGKSA-N 290.407 3.201 0 50 CGAA CCOc1ccccc1OCCOc1ccc(C=O)cc1 4701798 GIOVBTHLLLEVHX-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA COc1cccc2c(NC(=O)c3ccco3)cc(C)nc12 12324943 BHRXRCATJJSCMJ-UHFFFAOYSA-N 282.299 3.397 0 50 CGAA CCCNC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 3897094 SPOAXYGQRMXOPM-UWJCENJNSA-N 264.413 3.301 0 50 CGAA CC(C)c1nc(CN2CCCC[C@H]2c2nccs2)no1 195372744 SVXNHFHMFNTYGH-NSHDSACASA-N 292.408 3.377 0 50 CGAA CS[C@@H]1CCC[C@@H]1N(C)Cc1csc(C)n1 110642604 USSBERFJUZAGOK-NWDGAFQWSA-N 256.440 3.167 0 50 CGAA CCOc1ccc(C(=O)O[C@H](C)CN2CCCCC2)cc1 375684 MMLUVUAFMNHMLL-CQSZACIVSA-N 291.391 3.117 0 50 CGAA O[C@H](c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2140966 PMIIFKURPQGSMI-CYBMUJFWSA-N 274.188 3.464 0 50 CGAA CC(C)=CCC[C@H](C)OC(=O)CN1CCCCC1 2297866 LRGZTGUWUGJADH-AWEZNQCLSA-N 253.386 3.150 0 50 CGAA CCN(CC)Cc1cc(C(C)(C)C)oc1C(=O)O 4574922 KQOUXWPARRKMQX-UHFFFAOYSA-N 253.342 3.117 0 50 CGAA O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccccc1 6703564 YNLZRYPBTGDJIE-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA Cc1ccc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1N 100328484 QXNHKFMAKANNEC-QJRTVWDNSA-N 257.377 3.160 0 50 CGAA COc1cc(F)c(CN(C)CC[C@@H]2CCCCO2)c(F)c1 1506418320 PYKJELVGADZUOP-LBPRGKRZSA-N 299.361 3.364 0 50 CGAA COc1ccccc1NC(=O)c1cc2ccccc2oc1=N 4764088 RHIVXQWDLJUCRH-UHFFFAOYSA-N 294.310 3.173 0 50 CGAA COC(=O)c1cc(Cl)c2ccc(Cl)c(F)c2n1 38537405 FGNDUPGXGVRKMJ-UHFFFAOYSA-N 274.078 3.467 0 50 CGAA in-vitro CCCO[C@@H]1CCCN(Cc2ccc(F)c(OC)c2)C1 216121308 MPISRMZQXBKXDA-CQSZACIVSA-N 281.371 3.225 0 50 CGAA CC(C)[C@H]1CCN1C(=O)c1ccccc1OC1CC1 362982221 IWQQBOBUVKFIPU-CQSZACIVSA-N 259.349 3.098 0 50 CGAA CCCn1nc(C)c(C(=O)N2CC(C)(C)[C@H]2C2CC2)c1C 366279549 AABYXRFFODYFKC-OAHLLOKOSA-N 289.423 3.171 0 50 CGAA Fc1cc2ncc(N3Cc4ccccc4CO3)nc2cc1F 367936740 YXXXWJHAEVWCKA-UHFFFAOYSA-N 299.280 3.360 0 50 CGAA Cc1ccc(F)cc1CN[C@H]1COCc2ccccc21 335640697 ZTYSNIPXRUANBO-KRWDZBQOSA-N 271.335 3.495 0 50 CGAA Cc1cc([C@@H](C)NCc2cccc(Cn3cccn3)c2)no1 284238619 UYJUCCOEIYAVQN-CQSZACIVSA-N 296.374 3.079 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cnc2ccccc2c1 314485048 MHHZEUVDXMNPQR-ZIAGYGMSSA-N 298.342 3.064 0 50 CGAA O=C(Nc1cn[nH]c1)Nc1ccc(OC2CCC2)c(F)c1 175427053 LCJAPPGXGDSSNS-UHFFFAOYSA-N 290.298 3.124 0 50 CGAA Cc1csc2[nH]c(-c3ccc(Cl)cn3)nc(=O)c12 86963699 OTIQPFOSKLKDTR-UHFFFAOYSA-N 277.736 3.008 0 50 CGAA C[C@@H](NC(=O)N1CCCCCC1)c1nc2ccccc2[nH]1 43834992 QYJPUFQFKAKHBU-GFCCVEGCSA-N 286.379 3.210 0 50 CGAA C[C@@H](NCc1ccco1)c1nc(Cc2ccccc2)no1 237354691 KHNCFXBNGMMMAG-GFCCVEGCSA-N 283.331 3.104 0 50 CGAA Cc1ccccc1NC(=O)c1c(C)c2ccccc2[nH]c1=O 146380109 HQSDTFFCVHVPAE-UHFFFAOYSA-N 292.338 3.397 0 50 CGAA O=C(c1ccc(F)cn1)N(c1ccccn1)C1CCCC1 183144687 HWPNAHORANXUNV-UHFFFAOYSA-N 285.322 3.205 0 50 CGAA Cc1cccnc1C(=O)NC1(c2cc(F)cc(F)c2)CC1 584893716 VIQKACPFIOKVDV-UHFFFAOYSA-N 288.297 3.087 0 50 CGAA CC[C@@H](C)[C@H](C(=O)N(C)Cc1ccno1)c1ccccc1 1875347537 PBDXRODESGZOGS-CJNGLKHVSA-N 286.375 3.463 0 50 CGAA c1ccc2c(c1)NCC[C@H]2CN=c1ccnc(C2CCC2)[nH]1 1875341651 BBPQLTDSILLGLE-AWEZNQCLSA-N 294.402 3.177 0 50 CGAA C[C@H](NCc1cccc2nonc12)C1=CCCCC1 952863898 XDBDJGDMVBVFGV-NSHDSACASA-N 257.337 3.201 0 50 CGAA CCOc1ccc(C(=O)N[C@@H](C)CC)cc1OCC 505336 XZEMUJLBWCDXPR-NSHDSACASA-N 265.353 3.012 0 50 CGAA CCN(Cc1nnc(C)s1)[C@H](C)c1cccc(OC)c1 271438760 PJQFHVHSVHXAQG-LLVKDONJSA-N 291.420 3.438 0 50 CGAA c1ccc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)nc1 275683082 WKKXBLAVFWMJGY-MRXNPFEDSA-N 282.391 3.021 0 50 CGAA CO[C@H](C)[C@H](C)Sc1nnc2sc3ccccc3n12 585133009 MMUABQPERYTJOQ-BDAKNGLRSA-N 293.417 3.460 0 50 CGAA C[C@@H](CNC[C@H]1CCC=CO1)c1nc(-c2ccccc2)no1 194532704 ZAQNVLZOCOZROS-DZGCQCFKSA-N 299.374 3.122 0 50 CGAA C[C@H](CN(C)Cc1nc(C(=O)O)cs1)c1ccccc1 565956032 BNLJXSGPGOUMLL-LLVKDONJSA-N 290.388 3.077 0 50 CGAA CCCc1nc(C)cc(N[C@H](C)c2nncn2C(C)C)n1 1506401648 KWVCRWVSIKGJKI-GFCCVEGCSA-N 288.399 3.083 0 50 CGAA CCc1nc(C)cc(N2CCC[C@]3(CCC[C@H]3OC)C2)n1 1704345472 XTDUNSXTSIGFRY-RHSMWYFYSA-N 289.423 3.133 0 50 CGAA CC(C)(C)C(=O)CSc1nnc(-c2ccco2)o1 386055 ITWPLDXXHIKLTN-UHFFFAOYSA-N 266.322 3.037 0 50 CGAA N=C(O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12 328587903 INCKHEGXORNQOM-CMPLNLGQSA-N 266.138 3.188 0 50 CGAA COc1cccc(OC)c1OC(=O)Nc1ccc(F)cc1 400406 IOXDZXUSSHAZEZ-UHFFFAOYSA-N 291.278 3.454 0 50 CGAA Cc1noc2ncnc(N(C)[C@H](C)Cc3cccs3)c12 1615585251 HTNSYPNIRNNINL-SECBINFHSA-N 288.376 3.055 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)o1 476442 KLASJYMAYPAJCL-ZHACJKMWSA-N 299.326 3.417 0 50 CGAA CC(C)SCCN1CCC(c2ccnc(O)c2)CC1 1772811866 ZREDRIPFIXQMDB-UHFFFAOYSA-N 280.437 3.108 0 50 CGAA CCOc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1 11329211 UWMILOXUWBBYSU-UHFFFAOYSA-N 286.356 3.359 0 50 CGAA CC(C)CN1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1 12382261 ISDYEVLJIMCCQK-HNNXBMFYSA-N 288.435 3.232 0 50 CGAA O=C(O)c1ccccc1-c1nnc(-c2ccc(F)cc2)o1 163324230 MPXOLYQCLQRHKT-UHFFFAOYSA-N 284.246 3.241 0 50 CGAA COc1cccc(OC)c1C(=O)NC(C(C)C)C(C)C 6702503 QOJWLUFXVOMYHG-UHFFFAOYSA-N 279.380 3.114 0 50 CGAA CCC(=O)N1CCC[C@@H](n2c(CC)nc3ccccc32)C1 773184170 IYSUZELDQMTRKC-CYBMUJFWSA-N 285.391 3.172 0 50 CGAA O=C(Nc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1C(=O)O 283147 CANPECYEYBATAJ-NWDGAFQWSA-N 281.739 3.170 0 50 CGAA in-vitro O=C(O)[C@H]1C[C@H]2CC[C@H]1N2Cc1cccc(C(F)(F)F)c1 250086911 UQWZWFHQDFLMBI-FRRDWIJNSA-N 299.292 3.143 0 50 CGAA C[C@H]1CN(C(=O)C2(C(F)F)CC2)CCc2ccccc21 844930338 XZGWDSVLCNYUFR-NSHDSACASA-N 279.330 3.220 0 50 CGAA Fc1ccc(N2CCN(Cc3ccsc3)CC2)cc1 55544037 SELOTJITGCFZAN-UHFFFAOYSA-N 276.380 3.209 0 50 CGAA O=C([C@@H]1CCC2(CC2)C1)N1CCC=C(c2ccncc2)C1 2325791517 HPAVZLRRMLVFEU-OAHLLOKOSA-N 282.387 3.278 0 50 CGAA O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1Cl 147004 BGKLOEQTZZCMNE-UHFFFAOYSA-N 289.718 3.364 0 50 CGAA Cc1ccc(OC[C@@H](O)Cn2c(C)nc3ccccc32)cc1 151974 UGBRWKNWBZTKQM-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA CC1=C[C@@H](C)C2(COC(CN3CCCCC3)OC2)[C@@H](C)C1 238659 OZHBBEXUFVAWPO-VEZWFGLTSA-N 293.451 3.454 0 50 CGAA COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1OC 312380 ULUDISFZSFUHPL-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic CCC(=O)NC(=S)Nc1ccc2ccccc2c1 341994 NJIKZRPELDDJJO-UHFFFAOYSA-N 258.346 3.063 0 50 CGAA CC(=O)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 400460 JYJORMALUFUJIN-UHFFFAOYSA-N 261.108 3.004 0 50 CGAA CC(=O)S[C@H](CC(=O)O)c1nc2ccccc2s1 552570 JWWLKAGPOHICPO-SNVBAGLBSA-N 281.358 3.092 0 50 CGAA O=S1(=O)C=C[C@@]12CC1c3ccccc3C2c2ccccc21 1721862 FHEBPCLVWYDBFG-ABHNRTSZSA-N 294.375 3.348 0 50 CGAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccccc1 2379488 ADTXMICUZGOWDF-OLZOCXBDSA-N 291.347 3.212 0 50 CGAA Cc1cccc(OCCOCCN2CCCCCC2)c1 2824184 ZPDRNZHDQPDEPI-UHFFFAOYSA-N 277.408 3.266 0 50 CGAA CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccco1)C2 4488755 LAYLXGGTNSMQEK-SNVBAGLBSA-N 287.315 3.006 0 50 CGAA CC(C)Oc1cccc(NC(=O)c2ccccc2C(=O)O)c1 10715425 KYJJIYQTBSEESE-UHFFFAOYSA-N 299.326 3.424 0 50 CGAA in-vitro Cc1ccccc1OCCNC(=O)C1CCCCC1 55954428 RENUTNXJNRGXSJ-UHFFFAOYSA-N 261.365 3.070 0 50 CGAA Cc1nc(NC2CCCCCC2)cc([C@H]2CCCNC2)n1 67675921 FNDWRSXAUBFFTQ-AWEZNQCLSA-N 288.439 3.387 0 50 CGAA CCC(C)(C)NC(=O)[C@@H](C)N1CC[C@@H](c2ccccc2)C1 229720116 UVVCEZALBQSUGV-GDBMZVCRSA-N 288.435 3.169 0 50 CGAA O=C1c2ccccc2C(=O)N1SCc1ccccc1 222323 XOAUPDRAKPXFQO-UHFFFAOYSA-N 269.325 3.131 0 50 CGAA in-vitro CCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccc(O)c1 328597174 FGBDSAIKHQDJFA-AWEZNQCLSA-N 284.315 3.073 0 50 CGAA Cc1ccc(CCC(=O)Nc2nocc2C)c(C)c1 123617984 DVRCCAFRXIZYJL-UHFFFAOYSA-N 258.321 3.171 0 50 CGAA O=c1cc(-c2ccc(F)cc2)c2ccc(O)cc2o1 38540560 IFZWARQDKMDZNE-UHFFFAOYSA-N 256.232 3.305 0 50 CGAA CCOC(=O)c1ccnc(Oc2ccc(C(C)=O)cc2)c1 83251960 VGQLJBMXBMKFIA-UHFFFAOYSA-N 285.299 3.253 0 50 CGAA CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1 95764182 XNYFHOLKXKTKIG-UHFFFAOYSA-N 299.168 3.095 0 50 CGAA COc1cccc(-c2ccc(C(C)C)nn2)c1OC 426661170 CYKFKIJTDDTMNR-UHFFFAOYSA-N 258.321 3.284 0 50 CGAA C[C@@H]1CN(c2ccc(F)cn2)C[C@H](c2ccccc2)O1 266029567 RNFNUDAOCGMNCW-IUODEOHRSA-N 272.323 3.187 0 50 CGAA CO[C@@H]1CCCC[C@@H]1N[C@@H]1CCCc2nc(C)sc21 361748582 BMQBMZYPFSAMMS-IACUBPJLSA-N 280.437 3.376 0 50 CGAA CC(C)Cc1nc(-c2ccn(C(F)F)n2)n(C(C)(C)C)n1 821477575 INTCASILDIBEOM-UHFFFAOYSA-N 297.353 3.490 0 50 CGAA Cc1cc(C)cc(N2CCN(CC[C@@H]3CC3(F)F)CC2)c1 670452491 WDDPVHWSJKZBHT-OAHLLOKOSA-N 294.389 3.471 0 50 CGAA CCOC(=O)c1[nH]c(C)c(/C=C/Br)c1C 685963630 BAHIRTWIHHECKF-AATRIKPKSA-N 272.142 3.174 0 50 CGAA NC(=O)c1ccnc(N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)c1 1875262495 UUUYWTPPPVDHRP-IUODEOHRSA-N 299.349 3.068 0 50 CGAA COCCc1ccccc1NCc1ccc2c(c1)OCCO2 188961264 WHHXXNWPOUHTMI-UHFFFAOYSA-N 299.370 3.259 0 50 CGAA COc1cccc(Cl)c1-c1cncc(C(=O)O)c1 67642167 FOKNSSNMPCFVBF-UHFFFAOYSA-N 263.680 3.109 0 50 CGAA Cc1ccccc1OCCN[C@H]1CCN(c2ccccc2)C1 1506415777 CMFICBLEDJDUCZ-KRWDZBQOSA-N 296.414 3.242 0 50 CGAA O=C(c1cc(Cl)nc(Cl)c1)N1CCCCC1 163087 RHHFYTMPVURVTP-UHFFFAOYSA-N 259.136 3.015 0 50 CGAA in-vitro CC(C)(C)c1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)cc1 301858 HMHPZCYOSXANSJ-KXKDPZRNSA-N 287.403 3.293 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cs1 375028 GIUMGRDEXUKDHN-JTQLQIEISA-N 289.356 3.276 0 50 CGAA COc1ccc2nc(N3C[C@@H](C)O[C@H](C)C3)cc(C)c2c1 758181 HUHRFTDCCYUAHY-CHWSQXEVSA-N 286.375 3.165 0 50 CGAA CCc1ccc(NC(=S)NC(=O)c2ccccc2)cc1 450879 JVPFPMZXEODDOQ-UHFFFAOYSA-N 284.384 3.376 0 50 CGAA C[C@]12C[C@@H]1CN(c1nc(-c3ccccc3)nc3c1CCC3)C2 1772811978 DFWQIJJMLFIMNL-AUUYWEPGSA-N 291.398 3.479 0 50 CGAA CC[C@H]1CN(CC(C)C)Cc2cc(OC)ccc2O1 12162170 URFKOBXYPHHVOJ-AWEZNQCLSA-N 263.381 3.324 0 50 CGAA C[C@@H](Oc1ccc(F)cc1Cl)c1n[nH]c(=S)n1C 15933431 BVDABGJCADJDKE-ZCFIWIBFSA-N 287.747 3.410 0 50 CGAA O=C(NC(=S)Nc1cc(F)ccc1F)c1ccccc1 16125815 JBPQMPVYIWBOAV-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA FC1(F)CCCN(c2ccc(C(F)(F)F)cn2)C1 169725716 DMVBHWONGHKVQI-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)cc1 2325863614 PYZSCGLDGUXXMQ-OFQRWUPVSA-N 271.408 3.116 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@H]3[C@@H](C)CCCN23)s1 2325864539 RYIPUCYSWNUQHJ-DRZSPHRISA-N 277.437 3.177 0 50 CGAA Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1C 98747 KWHJNRHCPPKDQM-UHFFFAOYSA-N 256.330 3.268 0 50 CGAA COc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1OC 242133 PUNOBYRXYOFLIW-RYUDHWBXSA-N 277.364 3.107 0 50 CGAA CCCNc1ncnc2ccc(Br)cc12 1778621 DOZMJXJVQQNXMN-UHFFFAOYSA-N 266.142 3.214 0 50 CGAA COc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1 2532567 DCZRWRXWOUNSAY-UHFFFAOYSA-N 283.306 3.269 0 50 CGAA COc1ccc(OCCCCNC(C)(C)C)cc1 2900056 DVPKBDWXHFPBLS-UHFFFAOYSA-N 251.370 3.242 0 50 CGAA CC[C@H](Oc1ccc(Br)cc1Cl)C(=O)O 6048927 YSDVFPWDLGHWMF-QMMMGPOBSA-N 293.544 3.345 0 50 CGAA CCc1ccc(CN(Cc2ccccc2)C[C@H](C)CO)nc1 55099009 UWBLZLPMDZZIHB-INIZCTEOSA-N 298.430 3.275 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2cc(F)cc(F)c2)c1 9217346 GCTZAVDSKMNAQW-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA CC1=CC[C@@H]2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]2C1 100431703 DCRQSHADRNZBTM-AEGPPILISA-N 269.344 3.089 0 50 CGAA aggregator COc1cncc(-n2cnc(-c3cccs3)c2)c1 65490289 HKLBJHHHLWTADI-UHFFFAOYSA-N 257.318 3.004 0 50 CGAA CCCc1cc(O)n2nc(-c3cccs3)cc2n1 100641260 QWHQUFOFXNELAE-UHFFFAOYSA-N 259.334 3.116 0 50 CGAA CN(CCc1ccccc1)Cc1cc(-c2ccncc2)no1 65500772 WRXPBNXBRLMIKG-UHFFFAOYSA-N 293.370 3.411 0 50 CGAA CCOc1ccc(-c2c[nH]c(-c3ncc[nH]3)n2)cc1OCC 65493774 WTIHESUVDIUZQZ-UHFFFAOYSA-N 298.346 3.264 0 50 CGAA Cc1cccc([C@H]2CCCN(c3cnccn3)C2)c1 77389357 ATGWIVQMFCRWEE-HNNXBMFYSA-N 253.349 3.169 0 50 CGAA Cc1cc2n(n1)S[C@@H](Nc1cccc(C)c1C)N2 6968341 IHIJRSXIXZAIRH-ZDUSSCGKSA-N 260.366 3.126 0 50 CGAA CCN(CCN1CCCC1)Cc1cccc2ncccc12 218866174 NUGJGRNEMOQAAZ-UHFFFAOYSA-N 283.419 3.153 0 50 CGAA CCCc1ncncc1C(=O)N1CC[C@H]1c1cccs1 216049665 AQQPBANDSGZPMW-ZDUSSCGKSA-N 287.388 3.078 0 50 CGAA O=C(O)[C@H](NCc1ccccc1)c1c[nH]c2ccccc12 36047650 BJDDLDRDCPAFEJ-MRXNPFEDSA-N 280.327 3.083 0 50 CGAA biogenic CC(C)NC[C@@H](O)CSc1ccc2ccccc2c1 35676512 AJSAFKNPDPGBGZ-OAHLLOKOSA-N 275.417 3.291 0 50 CGAA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 33995791 GVDMJXQHPUYPHP-ZRNYENFQSA-N 294.394 3.333 0 50 CGAA Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)C2 79065410 RZSMZEYQFCOUKN-UHFFFAOYSA-N 280.158 3.299 0 50 CGAA CS[C@H](C)CCN(Cc1cccnc1)C1CC1 216462369 UFHHUZQWAFHGRO-GFCCVEGCSA-N 250.411 3.188 0 50 CGAA Cc1ccc(-c2nc(C)c(-c3ccnc(N)n3)s2)cc1 221596980 CFWAGQPJOLJCES-UHFFFAOYSA-N 282.372 3.466 0 50 CGAA Fc1ccc(-c2ccc(N3CCCC3)nn2)c2ncccc12 426597276 SKVRZWIKLUNUFJ-UHFFFAOYSA-N 294.333 3.431 0 50 CGAA CCCCNC[C@@H]1CCc2ccc(CC)cc2C1=O 96026818 CCYWDZZHZPFEFP-HNNXBMFYSA-N 259.393 3.384 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccc(CN)cc1 237629858 OJIZJIKJJNMNJF-SFHVURJKSA-N 294.398 3.431 0 50 CGAA COC[C@@H]1CCCCN1Cc1ccc(OC)c(Cl)c1 97797300 CYFOQNMYRIMESV-ZDUSSCGKSA-N 283.799 3.350 0 50 CGAA C[C@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1 95080275 XZHNWUGYLBANCU-LBPRGKRZSA-N 299.326 3.372 0 50 CGAA O=C(CCCNCCOc1ccccc1)c1ccccc1 96027273 XYFUVBGHONENFM-UHFFFAOYSA-N 283.371 3.318 0 50 CGAA Cc1cnn(CCCN2C(=O)c3cccc4cccc2c34)c1 95368457 GMRJETMUMGZMFZ-UHFFFAOYSA-N 291.354 3.395 0 50 CGAA CCn1nc(C2CCCC2)nc1-c1ccc2c(c1)OCO2 91289515 RDIHNHBHBVACBM-UHFFFAOYSA-N 285.347 3.351 0 50 CGAA O=C(O)Cc1c(Cl)ccc(Cl)c1OC(F)F 263622760 AQUHMRPBNVFLFV-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA CSc1ccccc1NS(=O)(=O)c1ccccc1 609185 JSCSMOFJCMEVRP-UHFFFAOYSA-N 279.386 3.209 0 50 CGAA CCN(Cc1cnn(CC)c1)C(=O)NC1(C(C)(C)C)CC1 584897565 SSCRGIKWOKKKLF-UHFFFAOYSA-N 292.427 3.013 0 50 CGAA CC(C)c1ccc(-c2ccc(OC[C@H](O)CN)cc2)cc1 863678220 ZUDDNXIRQOATNP-QGZVFWFLSA-N 285.387 3.175 0 50 CGAA C[C@@H](CCn1cccn1)N1CCC(Cc2cccnc2)CC1 670454621 LFQPYTCZZPTSFN-INIZCTEOSA-N 298.434 3.011 0 50 CGAA c1ccc2c(OC[C@@H]3C[N@]3C3CCC3)cccc2c1 1875380624 UKFFNCVETLTLAY-MAUKXSAKSA-N 253.345 3.455 0 50 CGAA Fc1cccc(Cc2noc(-c3noc4c3CCCC4)n2)c1 273640553 BSGJZSQXKGKRLQ-UHFFFAOYSA-N 299.305 3.333 0 50 CGAA C[C@@H](C[C@H](O)c1ccc(F)cc1)NC1CCSCC1 170057697 QTHQSRZSGQMOFL-NHYWBVRUSA-N 283.412 3.123 0 50 CGAA CCn1c(S[C@@H]2CC[C@H](C)C2)nnc1-c1cnccn1 549373265 UXPKTAJNXKUHNL-WDEREUQCSA-N 289.408 3.036 0 50 CGAA CC[C@H](S[C@H](C)c1c(F)cccc1F)C(N)=O 170698186 OUTDJKXNVRKTJW-XCBNKYQSSA-N 259.321 3.023 0 50 CGAA CC1=C[C@H](OC(=O)C[C@H]2CCCO2)CC(C)(C)C1 170623526 GUCMQDDKCNBBIP-OLZOCXBDSA-N 252.354 3.234 0 50 CGAA Cc1cc(NC(=O)CN[C@@H]2CCC[C@H]2CCC(C)C)no1 170607270 NATBUALIHZVSNV-UONOGXRCSA-N 293.411 3.116 0 50 CGAA COc1cc(C)cc(NC2CCC(NC(C)=O)CC2)c1C 279475977 KKQIYSFSGVDUGF-UHFFFAOYSA-N 290.407 3.171 0 50 CGAA Cc1nccc(C(=O)N[C@@H]2CCc3ccc(C(C)C)cc32)n1 189218437 UMEXVQHZTKOIEK-MRXNPFEDSA-N 295.386 3.326 0 50 CGAA C[C@H]1COCC[C@H]1NC(=O)N1CCC(C)(C)CC(C)(C)C1 664758510 OPSUDZZTCULOBK-UONOGXRCSA-N 296.455 3.269 0 50 CGAA O=C(Nc1ccc(Cl)cn1)c1cccnc1C1CC1 336594469 PTYDBUYMVZLFEB-UHFFFAOYSA-N 273.723 3.260 0 50 CGAA O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCO2 458079 FDADDJWLIVCEGL-UHFFFAOYSA-N 283.327 3.377 0 50 CGAA Cc1cc(F)ccc1CN1CC[C@@H](N2CCCCC2)C1 215811576 YMUHZEFVPTZUJP-QGZVFWFLSA-N 276.399 3.194 0 50 CGAA COc1ccc2oc(C)c(C(=O)NCc3ccco3)c2c1 15880524 REFBSOUYFAYERV-UHFFFAOYSA-N 285.299 3.273 0 50 CGAA COCCCNCCCOc1ccc(Cl)c(Cl)c1 3460851 LRUBCTZQTNUFOH-UHFFFAOYSA-N 292.206 3.388 0 50 CGAA Cc1cccc(NC(=O)NC2CC(C)(C)NC(C)(C)C2)c1 4839990 YFBQFDVSWGKQHX-UHFFFAOYSA-N 289.423 3.426 0 50 CGAA Cc1cc(O[C@H](C)C(=O)Nc2ccncc2)ccc1Cl 4842231 MSWODYVDCZBCIH-LLVKDONJSA-N 290.750 3.449 0 50 CGAA Cc1c(Br)cc(N)cc1Br 2517087 AQZDIKCNODUMNY-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA in-vitro O=C(NCc1ccc(-c2cnc[nH]2)cc1)[C@@H]1CC12CCCC2 633524481 ZZZUPAQFWDBXKS-HNNXBMFYSA-N 295.386 3.273 0 50 CGAA COCCn1ccc(N[C@@H]2CCC[C@@H](C(F)(F)F)C2)n1 128644868 YBCPFWSXSXCVBZ-GHMZBOCLSA-N 291.317 3.063 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1cccc(F)c1 11636407 KXIOEOMHGWHMEM-LLVKDONJSA-N 289.306 3.240 0 50 CGAA CCC[C@]1(Nc2nc3c(F)cccc3o2)CCOC1 253427140 DLOXMJKHIUFEBX-AWEZNQCLSA-N 264.300 3.338 0 50 CGAA O=C(Nc1ncc(Oc2ccccc2)cn1)[C@H]1CC12CCC2 1121279917 JIBLXCGJBATVBS-CQSZACIVSA-N 295.342 3.398 0 50 CGAA COc1cccc(NC(=O)COc2ccccc2Cl)c1 436144 GNFJUXCRJJLSFY-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA C[C@@H]1CCC[C@H](CCN2C(=O)[C@H]3CCCCN3C2=O)C1 225451642 OYERZLXFBSKAMG-MGPQQGTHSA-N 278.396 3.020 0 50 CGAA Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 6725923 DBYFIJXYXHOKCD-UHFFFAOYSA-N 287.384 3.137 0 50 CGAA CC(C)c1ccc(NC(=O)CN2CCC[C@H](C)C2)cc1 7787550 HHJGJRQXXIIERU-AWEZNQCLSA-N 274.408 3.480 0 50 CGAA CCc1nnc(NCc2ccc3c(c2)CC(C)(C)O3)s1 181472455 LJBUJFZURKPELL-UHFFFAOYSA-N 289.404 3.426 0 50 CGAA CN(C)CC[C@H]1CCCN(CC2=CCCCC2)C1 823693100 WOZWJKOPSPDJGW-MRXNPFEDSA-N 250.430 3.151 0 50 CGAA c1ccc(NC(Nc2ccccn2)c2ccco2)nc1 333114 UNUJAZFQWVTAKQ-UHFFFAOYSA-N 266.304 3.292 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CC[C@@H]3C[C@H]3C2)cc1 2325841326 OPRHCCDZVPFCFT-JHJVBQTASA-N 259.349 3.460 0 50 CGAA CC(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 68400 KJASUPJGNMZRCB-UHFFFAOYSA-N 281.315 3.484 0 50 CGAA O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCCC1 321473 RUQZFRURDPOVML-UHFFFAOYSA-N 294.203 3.168 0 50 CGAA COc1cccc(C(=O)Nc2ccc(F)cc2F)c1OC 496517 ZFZDPVWMWKGZTB-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA CCN(CC)Cc1cccc(C(=O)N(CC)CC)c1 4664812 GMAQYUXJRBKZEX-UHFFFAOYSA-N 262.397 3.010 0 50 CGAA COc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O 100071884 VACPJKGZPPGKRO-UHFFFAOYSA-N 298.367 3.116 0 50 CGAA Cc1nc([C@@H]2CCCN2CCO[C@H]2CCCC[C@H]2C)no1 248006124 DLPMDWXEUIUBRA-SNPRPXQTSA-N 293.411 3.110 0 50 CGAA CC(=O)n1nc(-c2ccccc2)cc1C(F)(F)F 2379334 ZXYHOZFIJPZMTE-UHFFFAOYSA-N 254.211 3.229 0 50 CGAA COCCn1ccnc1-c1nc2c(C)c(C)c(C)c(C)c2[nH]1 55402149 DKADSKQNADXJGE-UHFFFAOYSA-N 298.390 3.306 0 50 CGAA CO[C@@](F)(C(=O)Nc1cccc(SC)c1)C(F)(F)F 22018445 AYWBZPQERLAZNY-JTQLQIEISA-N 297.273 3.222 0 50 CGAA COc1nc2ccccc2cc1-c1csc(C(N)=O)c1 67852216 IGPORMNABWDIBL-UHFFFAOYSA-N 284.340 3.071 0 50 CGAA Cc1cc(C)n([C@@H]2CCN(Cc3ccsc3)C2)n1 65494142 NJEIJSPWPDQUIC-CQSZACIVSA-N 261.394 3.008 0 50 CGAA CC(C)n1cc(NC(=O)CCCOc2ccccc2)cn1 66411887 RHIWULNVEHFBDJ-UHFFFAOYSA-N 287.363 3.262 0 50 CGAA c1ccc(CCc2n[nH]c(COCc3ccccc3)n2)cc1 65504504 WHKLURLKQBGJDN-UHFFFAOYSA-N 293.370 3.307 0 50 CGAA CC(=O)c1cc(CN2CCC(c3ncc[nH]3)CC2)cs1 215280909 GPEICIZIXXMCSI-UHFFFAOYSA-N 289.404 3.053 0 50 CGAA Cc1cc(OC(=S)N(C)C)c(C(C)(C)C)cc1C=O 33995415 FHAJBZHRPJSKBP-UHFFFAOYSA-N 279.405 3.330 0 50 CGAA COc1cccc(-c2nc(-c3nc(C)cs3)no2)c1 356707121 LKTXRAIXSREWIC-UHFFFAOYSA-N 273.317 3.177 0 50 CGAA CC[C@@H]1C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1 487689154 NCSZYDWMYMAWMS-HTRCEHHLSA-N 268.769 3.411 0 50 CGAA CC(C)c1ccc(CCC(=O)N2CC[C@@H](N)C[C@H]2C)cc1 236636585 SWOHKCLRTQOZRK-RHSMWYFYSA-N 288.435 3.081 0 50 CGAA CCOC(=O)C1CCN(c2ccc3ccccc3n2)CC1 37192202 SOSUKEJSVQDEFX-UHFFFAOYSA-N 284.359 3.014 0 50 CGAA COc1cc(NCc2ccc3[nH]c(C)c(C)c3c2)ncn1 71747817 MBNSQWKLPHEZAF-UHFFFAOYSA-N 282.347 3.195 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1C/C=C/c1ccccc1 72120833 CVUDPBODLBCNJV-PYJQOMOHSA-N 285.387 3.262 0 50 CGAA CCCCN(Cc1ccsc1)C(=O)C[C@H]1CCOC1 426689242 MUYHSVHLZAGCNP-CYBMUJFWSA-N 281.421 3.303 0 50 CGAA Cc1ccc(CN2CCOC3(CCCC3)C2)s1 93588936 SKSGGNLTIXOISF-UHFFFAOYSA-N 251.395 3.202 0 50 CGAA CCCC1(CCC)NC(=O)N(c2ccc(F)cc2)N1 334160432 DREFRFLBWMSUOM-UHFFFAOYSA-N 265.332 3.156 0 50 CGAA Clc1ccccc1[C@H]1CCN(CCc2cn[nH]c2)C1 252509517 YOXXUYIGCXPSRK-ZDUSSCGKSA-N 275.783 3.095 0 50 CGAA CCOC(=O)c1ccc2c(c1)C(C)=CC(C)(C)N2C 616589187 GWVJMEHWYXQHCK-UHFFFAOYSA-N 259.349 3.495 0 50 CGAA CCn1c(C)cc2cc(NC(=O)Cn3ccc(C)n3)ccc21 823582472 ANVXOBDIKLLZCC-UHFFFAOYSA-N 296.374 3.113 0 50 CGAA COc1cccc(-c2cccc(C(=O)O)c2)c1OC 65336977 NKISLNKGAFKKHD-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro COc1ccc(F)cc1-c1sc(C2OCCO2)nc1C 952883763 ZPCNYSUSJOVJBI-UHFFFAOYSA-N 295.335 3.312 0 50 CGAA CCc1nc(C)c(CNCCCn2ccc3ccccc32)[nH]1 952983804 RKJRYCJTLSNYPS-UHFFFAOYSA-N 296.418 3.415 0 50 CGAA CCc1ccc(CS(=O)(=O)N[C@@]23CCCC[C@@H]2C3)cc1 1309761385 OEKSYKZMNLIXLA-HZPDHXFCSA-N 293.432 3.001 0 50 CGAA CC[C@H](c1ccc(Br)cc1)N1CC[C@@H](CO)C1 222130475 OOWRXTQXBIGFMF-BXUZGUMPSA-N 298.224 3.214 0 50 CGAA c1ccc(CCc2nnc3n2CCCCCC3)cc1 630951493 KZPNMZVSKCQOKJ-UHFFFAOYSA-N 255.365 3.180 0 50 CGAA Cc1ccc(-c2cc(-c3nc([C@H]4CCCO4)no3)[nH]n2)cc1 274178549 PJOIPUBGNCJQAV-CQSZACIVSA-N 296.330 3.287 0 50 CGAA c1ncc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)s1 275502793 JUFGJWUORXILLD-AWEZNQCLSA-N 288.420 3.082 0 50 CGAA CC(C)CC1(c2nc(-c3ccc4nn[nH]c4c3)no2)CCC1 643894952 MFBOLBULDSJOLK-UHFFFAOYSA-N 297.362 3.476 0 50 CGAA CCC[C@H](C)NS(=O)(=O)c1ccc2ccccc2c1 571576 XNKGUBRNYNBODF-LBPRGKRZSA-N 277.389 3.307 0 50 CGAA CCn1c(S)nnc1-c1ccc(Br)cc1 244766 LJRDNMVJGVAETG-UHFFFAOYSA-N 284.182 3.016 0 50 CGAA in-vitro O=C(O)CCN1CCC[C@@H]1c1cccc(Br)c1 238160491 HYNLTLWXHJIZGQ-GFCCVEGCSA-N 298.180 3.061 0 50 CGAA CCOc1c(F)cccc1C(=O)N1[C@H](C)CC[C@H]1C 162575680 WWMFMTSIECXUNG-GHMZBOCLSA-N 265.328 3.237 0 50 CGAA O[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C2CC2)C1 1772711154 FTIQNPNBDPEAOS-HUUCEWRRSA-N 299.336 3.441 0 50 CGAA Nc1c(F)cc(Br)cc1C(F)(F)F 12359156 FWIDRROZQFRPCM-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA O=C(NCc1ccco1)c1ccc(-n2cccc2)cc1 12533279 YXDNDDAWSYEZFW-UHFFFAOYSA-N 266.300 3.000 0 50 CGAA CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)(C)C 13470642 DWGKJRACZNEGRX-UHFFFAOYSA-N 286.375 3.065 0 50 CGAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)CC1CCCCC1 15442046 FIBAFRJLUXGPPW-LBPRGKRZSA-N 285.384 3.325 0 50 CGAA Cc1cc(C(=O)N2CCN(C3CCCCC3)CC2)cs1 16604554 FOXHGPVIARDMGY-UHFFFAOYSA-N 292.448 3.147 0 50 CGAA Clc1ccccc1-c1noc(-c2ccncc2)n1 2442254 CRUWLZACBOKUOG-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)Nc2ncc(C)s2)c1 3524298 ZIZGZBRBCLFVDD-LLVKDONJSA-N 276.361 3.166 0 50 CGAA COc1c(C)cccc1C(=O)Nc1cccc(F)c1 4842902 QMIHXULXQJYSJC-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA CSc1ccc(CNCc2ccc(C(=O)O)cc2)cc1 4843351 AGXHAFKOYPITGS-UHFFFAOYSA-N 287.384 3.397 0 50 CGAA Nc1nc2ccccc2n1CCCOc1ccccc1 12628261 REMACFWADMEZGZ-UHFFFAOYSA-N 267.332 3.088 0 50 CGAA CCc1cccc2c1OCC[C@@H]2NC(=O)c1cncc(C)c1 266251795 BETCLFMVUHNPLE-INIZCTEOSA-N 296.370 3.206 0 50 CGAA CC(C)(C)c1cc(-c2nc(C3(N)CC3)no2)cc(Cl)n1 905332487 VSTMYTOAANDCOM-UHFFFAOYSA-N 292.770 3.030 0 50 CGAA Cc1cnn([C@@H]2CCCN(Cc3cccs3)C2)c1 123001437 NCWNYHZOWQYNCF-CYBMUJFWSA-N 261.394 3.090 0 50 CGAA FC(F)(F)c1ccc(CN2CCSCC2)cc1 55543031 JTTZAZJOYHYFQY-UHFFFAOYSA-N 261.312 3.254 0 50 CGAA CN1CC[C@](C)(CNCc2[nH]c3ccccc3c2Cl)C1 952963032 HBCWEVCHUPOWEA-MRXNPFEDSA-N 291.826 3.253 0 50 CGAA CCc1c[nH]c2ncc(-c3cn4ccccc4n3)cc12 2325822659 HIODURUKRIGABS-UHFFFAOYSA-N 262.316 3.440 0 50 CGAA CC(C)C[C@H](C)CNC(=O)c1cc(C(C)(C)C)nn1C 2325873391 FWIYIGHUVHIRGZ-LBPRGKRZSA-N 279.428 3.130 0 50 CGAA Cc1cccc([C@H](C)C(=O)N[C@@H]2CC[C@H]3[C@@H]2C3(F)F)c1 2325875095 FXTHKYQFOIGOOS-DEQVHRJGSA-N 279.330 3.258 0 50 CGAA Cc1cccc(N2C(=O)c3ccccc3C2=O)c1C 42286 ZBTFBDCLWMHIRQ-UHFFFAOYSA-N 251.285 3.104 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(C)c(F)c2)cc1 143488 KZUPWSAGJRQZTG-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA O=C1N[C@@H](c2ccc(Cl)cc2)Oc2ccccc21 276546 FSKJCHUOYBRXMU-CQSZACIVSA-N 259.692 3.161 0 50 CGAA Cc1cccnc1NC(=O)COc1ccccc1Cl 1179258 FLPVYLYPFQYBTQ-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA CCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 1651929 KCKLBBMONJISPQ-UHFFFAOYSA-N 260.289 3.197 0 50 CGAA OCCCN(Cc1ccccc1)Cc1ccccc1 2545390 LKOXRTJFYFGTKJ-UHFFFAOYSA-N 255.361 3.071 0 50 CGAA O=C(O)c1ccccc1C(=O)c1ccc(Cl)s1 2580213 BUFQJXBCSGPKCW-UHFFFAOYSA-N 266.705 3.331 0 50 CGAA Cc1noc(-c2ccccc2NC(=O)c2ccccc2)n1 22457692 RDSCZIYKWVLAON-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA Cc1nc([C@@H]2CCCN2)n(-c2cccc3ccccc23)n1 67655013 JEHSBBITPNYBNF-HNNXBMFYSA-N 278.359 3.153 0 50 CGAA Cc1nc[nH]c1CN(Cc1ccccc1)Cc1nccs1 55413014 YFJJENZNWWGEGG-UHFFFAOYSA-N 298.415 3.377 0 50 CGAA CC(C)c1cc(C(=O)N2C[C@@H](C)CCC[C@H]2C)no1 122718633 LXBVICLRAYKCDM-NWDGAFQWSA-N 264.369 3.449 0 50 CGAA Cc1nc(N[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)c2cc[nH]c2n1 328834586 LYVBVPWVFIRELD-YUTCNCBUSA-N 298.390 3.026 0 50 CGAA Fc1cnccc1N1CCO[C@@H](c2ccc(Cl)cc2)C1 71747714 ACKCMJHUGIIZJG-OAHLLOKOSA-N 292.741 3.452 0 50 CGAA Cc1ccc([C@@H](N=c2[nH]nc(C)s2)c2ccccn2)cc1 369799066 KBGNHHVIBTXXSM-OAHLLOKOSA-N 296.399 3.173 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)NCC2(C3CC3)CCC2)cc1 490644590 GDKOTTBMGYGVBH-UHFFFAOYSA-N 298.386 3.121 0 50 CGAA Cn1ccc2cc(CN3CCOC4(CCCC4)C3)ccc21 215514356 RZPVWNJHZQOKKA-UHFFFAOYSA-N 284.403 3.323 0 50 CGAA CCc1ccc(CNC(=O)c2cccc(COC)c2)cc1 241231301 KTTXOZHFDXKMIG-UHFFFAOYSA-N 283.371 3.325 0 50 CGAA C[C@@H]1CC[C@@H](C)P1c1ccccc1C1OCCO1 43763956 JAKXTLMNIHPLEU-VXGBXAGGSA-N 264.305 3.410 0 50 CGAA CN(C)C[C@@H](CCCO[C@@H]1CCCCO1)c1ccccn1 44124648 YYCZUUUEUWNRIS-NVXWUHKLSA-N 292.423 3.050 0 50 CGAA CCc1nc(NC[C@H]2CCCO2)c2cc(C)sc2n1 41090662 ZDLQOZIEMLUUBI-SNVBAGLBSA-N 277.393 3.153 0 50 CGAA NC(=O)c1cccc2c(-c3cccc(O)c3)cccc12 426477761 PLKJIGRNQBZOHF-UHFFFAOYSA-N 263.296 3.311 0 50 CGAA CC(=O)c1ccnc2cc(Br)ccc12 91692842 FHXXHGSCUIJZJZ-UHFFFAOYSA-N 250.095 3.200 0 50 CGAA O=C(Nc1cc(C(F)(F)F)on1)Oc1ccccc1 145204422 WOVJAUDEGYVXOJ-UHFFFAOYSA-N 272.182 3.304 0 50 CGAA Fc1ccc(C[C@@H]2CCCN(c3ccncn3)C2)cc1 91694678 RSYJWQJVKZSBLM-AWEZNQCLSA-N 271.339 3.075 0 50 CGAA COc1ccc(-c2ccc(CNC(C)=O)cc2)c(F)c1 96138031 JLLAQGASUAXGHC-UHFFFAOYSA-N 273.307 3.137 0 50 CGAA CCN(CC)C[C@H]1CCCN1C[C@@H]1CC=CCC1 823076028 LXIBBZUOSYLDLU-HZPDHXFCSA-N 250.430 3.149 0 50 CGAA COCC1(CNCc2ccc3cc(O)ccc3c2)CCC1 952986114 DQPBJKBQGBGDNH-UHFFFAOYSA-N 285.387 3.452 0 50 CGAA Cc1c(C(=O)N[C@@H]2CCO[C@H](C)C2)oc2ccccc12 271296375 QBUUAESFWGLRMW-ZYHUDNBSSA-N 273.332 3.039 0 50 CGAA C[C@@H]1C[C@H](c2ccccc2)CN1Cc1ccnc(N)c1 193349847 CIBPRFHGXLLEAZ-CJNGLKHVSA-N 267.376 3.042 0 50 CGAA CC(C)(C)NC[C@@H](O)COc1cc(Cl)ccc1Cl 2019902 XYCMOTOFHFTUIU-SNVBAGLBSA-N 292.206 3.121 0 50 CGAA in-man COc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 408590 RDFGJHIIXYGMMV-CQSZACIVSA-N 283.371 3.446 0 50 CGAA Clc1ccccc1OCc1nc(-c2cccnc2)no1 436167 FIAGSWCLSOKUEE-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA CC[C@@]12C[C@@H]1CN(C1CCN(Cc3ccccc3)CC1)C2 1772818990 DPHFKOBUOQUINJ-MJGOQNOKSA-N 284.447 3.383 0 50 CGAA CC1=CC2(CCN(c3cnc4ccccc4n3)CC2)OCC1 1772701642 RCGITRIGZBKNKM-UHFFFAOYSA-N 295.386 3.335 0 50 CGAA Cc1ccccc1C(=O)Nc1ccc(-n2nncc2C)cc1 12274125 FHSBYHGVTFLCTG-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA CC1CCN(C[C@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 13154173 FJHWBIQXBLWHIE-IKGGRYGDSA-N 297.483 3.311 0 50 CGAA CCCOc1ccc(C(=O)Nc2ncc(C)s2)cc1 14662341 QZPROTCZDVEURW-UHFFFAOYSA-N 276.361 3.493 0 50 CGAA O=C(O)[C@@H]1[C@@H]2CCCCC2=C2CCCC[C@H]2[C@H]1C(=O)O 4575127 AXNMRIPCEFWJAQ-AAVRWANBSA-N 278.348 3.079 0 50 CGAA CCn1cnc(Cn2ccnc2-c2cccc(F)c2F)c1 1857729581 QEPVPPPRVGDJDU-UHFFFAOYSA-N 288.301 3.093 0 50 CGAA CCc1cc(CNc2cnn(-c3ccccc3F)c2)no1 1857529389 HYLLSJJEYDCUCF-UHFFFAOYSA-N 286.310 3.174 0 50 CGAA Nc1c(-c2nc3ccccc3s2)nnn1-c1ccccc1 3844433 JGHJYVFRQHOURB-UHFFFAOYSA-N 293.355 3.126 0 50 CGAA biogenic C[C@@H]1CCC[C@@H](CCN(C)C)N1C(=O)c1ccc(Cl)o1 585125908 ILDVMSRYRUULKX-NEPJUHHUSA-N 298.814 3.268 0 50 CGAA Cc1cc(C)nc(N[C@H]2CCc3ccccc3C2)n1 55372074 CWMUEPOGWTXFGD-HNNXBMFYSA-N 253.349 3.063 0 50 CGAA c1ccc2c3c(c(CN4CCCC4)cc2c1)COC3 340374 VQYOWZJUFOFYJJ-UHFFFAOYSA-N 253.345 3.466 0 50 CGAA biogenic Cc1c(NC(=O)c2ccc(-c3ccncc3)cc2)cnn1C 2325823325 NPPFKLYFDZBUIP-UHFFFAOYSA-N 292.342 3.043 0 50 CGAA CCc1csc(COC(=O)c2cc(Cl)ccc2O)n1 2325840317 XFHIIUQMQJYFPN-UHFFFAOYSA-N 297.763 3.422 0 50 CGAA COC[C@@H](C)NC(=O)C1c2ccccc2Oc2ccccc21 116281 WQXAKWGCQICCTF-GFCCVEGCSA-N 297.354 3.075 0 50 CGAA biogenic COc1ccc(NC(=O)COc2cccc(C)c2C)cc1 122200 CUNDGMFZXUVPGU-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA COc1ccc(CNc2nc3ccccc3n2C)cc1OC 499411 OOHFKSPGWSHBEH-UHFFFAOYSA-N 297.358 3.203 0 50 CGAA CCOc1ccc(NC(=O)c2ccc(O)cc2)cc1 1434828 NMZOKIYXMXQQCN-UHFFFAOYSA-N 257.289 3.043 0 50 CGAA O=C(c1ccc(F)cc1)c1cc(F)c(F)c(F)c1 2378485 CKBSEEIUANOMKF-UHFFFAOYSA-N 254.182 3.474 0 50 CGAA CCOc1ccc(CNCc2cccnc2)cc1Cl 10315524 GYOYNOMKLLTWIO-UHFFFAOYSA-N 276.767 3.424 0 50 CGAA CCOc1ccc(C(=O)NCC[C@H]2CCO[C@H](C)C2)cc1 343911699 RNCFQNOIXIIXNK-KGLIPLIRSA-N 291.391 3.020 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)Nc2cccnc2)c1C 20041032 NZFWRUNAGHWNMN-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA O=C(NCCn1cccc1)c1cc2c(Cl)cccc2[nH]1 409413032 ABLDZSQWOYXTRV-UHFFFAOYSA-N 287.750 3.053 0 50 CGAA Clc1c(Br)ccnc1Br 330757 WCARRWYHMKUGRY-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA Cc1ccc(C)c(C(=O)NC[C@H](C)c2c(C)noc2C)c1 151977669 OBNGQVNUYSOQHM-LBPRGKRZSA-N 286.375 3.442 0 50 CGAA CN1CCC(CCNC(=O)C[C@@H]2CCCCC2(C)C)CC1 121077402 CHCLDUCLMCPZCU-INIZCTEOSA-N 294.483 3.441 0 50 CGAA COC(=O)CCC12CCCCC1(C(=O)OC)CCCC2 45028069 SFFLICWOKJETNN-UHFFFAOYSA-N 282.380 3.233 0 50 CGAA CCc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1 241965541 UTQGLFAKNYGYIM-UHFFFAOYSA-N 289.325 3.386 0 50 CGAA CCCO[C@@H](C)c1ncnn1-c1ccc(F)cc1F 91678538 QUAGJYYHSCPTHS-VIFPVBQESA-N 267.279 3.033 0 50 CGAA C[C@@H](NC(=O)C[C@H]1COc2ccccc2O1)c1ccccc1 294310752 YGMKTFYUKBHDKI-HIFRSBDPSA-N 297.354 3.094 0 50 CGAA CN(CCCc1cccnc1)Cc1ccc2nsnc2c1 240203863 JUIQHMGNXGACTE-UHFFFAOYSA-N 298.415 3.151 0 50 CGAA CCc1nccn1C[C@H](C)NC1(c2ccccc2)CC1 584885347 WJQCIPUBURCWBA-AWEZNQCLSA-N 269.392 3.113 0 50 CGAA CC[C@@H]1CCCN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC1 584888794 RDNTVCMPLKTPTA-SECBINFHSA-N 289.301 3.081 0 50 CGAA COc1ccc2[nH]c(CNC(=O)C[C@@H]3C=CCC3)cc2c1 670450906 WRGGIVUAHWLRFF-GFCCVEGCSA-N 284.359 3.149 0 50 CGAA COc1cc(CNC(=O)[C@@H]2CC2(C)C)ccc1OC(C)C 751601892 OABSEWPTAGJEQK-ZDUSSCGKSA-N 291.391 3.145 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cn1 71676297 RFFRQJYBBSSUCZ-UHFFFAOYSA-N 262.231 3.447 0 50 CGAA in-vitro CP(C)(=O)c1ccccc1C(=O)Nc1ccccc1 1875329071 BZNRNUMFEYGVOQ-UHFFFAOYSA-N 273.272 3.187 0 50 CGAA CCn1cc(CC(=O)N[C@H](c2ccccc2C)C2CC2)cn1 408514332 VQOOCVCOHGLNCL-SFHVURJKSA-N 297.402 3.021 0 50 CGAA CCCNc1ccc(CNC(=O)C2CC=CC2)cc1 193011217 WNGKTCURRUDJLY-UHFFFAOYSA-N 258.365 3.091 0 50 CGAA CCC[C@]1(COC)CCCN1Cc1nc(CC(C)C)no1 194933951 CRDGHBGZAGSRMT-MRXNPFEDSA-N 295.427 3.049 0 50 CGAA O=C(O)[C@@H](c1ccccc1)c1cn2cc(Cl)ccc2n1 195820108 VECOBKSUOHPLEX-AWEZNQCLSA-N 286.718 3.204 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccnc1 579792 DNZNJEBZWGNVOV-JTQLQIEISA-N 276.723 3.141 0 50 CGAA COc1ccc(F)cc1-c1ccc(-c2cnc(N)[nH]2)cc1 1529127004 WPVNKJMGZPBFHV-UHFFFAOYSA-N 283.306 3.474 0 50 CGAA O=C(NCc1ccccc1)c1ccc(F)c(F)c1F 16651290 YPZGTKMVHZKVTQ-UHFFFAOYSA-N 265.234 3.034 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)CC[C@H]1CCNC1 250688913 IETVUNUTZUTRCA-RRFJBIMHSA-N 280.456 3.097 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2nc(C)cs2)cc1 2763057 QJCVRLZBKWPVAB-LLVKDONJSA-N 276.361 3.166 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc(F)cc1C 6725524 PTGNRHSDFKXUEM-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA CC(C)Cc1cc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)no1 1857691989 JRDDLVZYYDUALN-GUTXKFCHSA-N 290.407 3.429 0 50 CGAA NCC[C@H]1CCN(c2nc(-c3ccccc3F)cs2)C1 900375895 PBCVBTXLHIMKRE-NSHDSACASA-N 291.395 3.124 0 50 CGAA Clc1cccnc1-c1cnn([C@H]2CCCCO2)c1 904810930 SBWVKUDLXMNRAF-GFCCVEGCSA-N 263.728 3.298 0 50 CGAA CCCN1CCC(NCCc2cccc(Cl)c2)CC1 279706 DXDBIPWABMSWGR-UHFFFAOYSA-N 280.843 3.347 0 50 CGAA CC1(C)COc2ccc(-c3cccnc3C(=O)O)cc21 231802382 JKHIPOBUJDCVGQ-UHFFFAOYSA-N 269.300 3.117 0 50 CGAA Cc1ccc(C)c([C@H](C)NC(=O)c2cccnc2)c1 6741812 GDBKCJSCPCHNQJ-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA C=CC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 2080384119 XJDKBLWACSJMEW-OAHLLOKOSA-N 295.386 3.188 0 50 CGAA COc1ccc(CSc2nnc(C)s2)cc1F 49912 HEGQMHYCIFNPEL-UHFFFAOYSA-N 270.354 3.287 0 50 CGAA Cc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O 103458 ITSACSSSWMTFGE-UHFFFAOYSA-N 268.341 3.357 0 50 CGAA CC(C)(C)c1ccccc1OCC(=O)NCc1ccco1 133640 CUZDBIDSANXDAD-UHFFFAOYSA-N 287.359 3.272 0 50 CGAA O=C(NCc1ccccc1)c1cc(Cl)nc(Cl)c1 163078 FMICAMHYUFNJME-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccccc1N1CCN(Cc2cccc(C)c2)CC1 240193 ZGUNLOZXOZVAKX-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA C[C@@H](Cc1cnccn1)N(C)Cc1cccc2ncsc12 2356148915 ZVSLLSBSTGHUIU-LBPRGKRZSA-N 298.415 3.149 0 50 CGAA Cc1nc(NC(=O)Cc2ccccc2F)sc1C 7685793 YOTGDXRMHVEAGA-UHFFFAOYSA-N 264.325 3.080 0 50 CGAA CCOc1ccccc1CN1CCN(c2ccccc2)CC1 55543138 LFGVHFWKWUFZHO-UHFFFAOYSA-N 296.414 3.408 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)c1ccc3nncn3c1)C2 225403727 YWYKZYZMFVXPST-DCGLDWPTSA-N 299.374 3.101 0 50 CGAA O=C1O[C@H](c2ccc3c(c2)CCC3)c2ccccc21 1395019 VPGLYMHECAWEON-MRXNPFEDSA-N 250.297 3.435 0 50 CGAA Cc1cc(NCc2ccco2)nc(-c2cccnc2)n1 65387314 YDFDTBIXLGDJQL-UHFFFAOYSA-N 266.304 3.052 0 50 CGAA O=Cc1cc(Br)c(Br)c(F)c1F 307171557 OMOFNDNSTFBMFY-UHFFFAOYSA-N 299.896 3.302 0 50 CGAA CSc1nc2ccccc2c(=O)n1-c1ccccc1 292424 RIXNXRQGSOJIKY-UHFFFAOYSA-N 268.341 3.108 0 50 CGAA biogenic COc1ccccc1C1(NC(=O)OC(C)(C)C)CC1 67802731 DDWUMXXRHMUXOX-UHFFFAOYSA-N 263.337 3.209 0 50 CGAA c1ccc2c(N3CCCC3)nc(-c3ccncc3)nc2c1 337354 QKLVRDVIYGQGBC-UHFFFAOYSA-N 276.343 3.292 0 50 CGAA CC(C)(C)OC(=O)N[C@H](C/C=C/c1ccccc1)C(=O)O 2379457 OIMOFNCGPRURIA-UTSBKAFOSA-N 291.347 3.068 0 50 CGAA Cc1ccc2c(c1)CC[C@H](C(=O)Nc1c(C)ccnc1C)O2 333425516 SOVMVENMXVVQJM-MRXNPFEDSA-N 296.370 3.339 0 50 CGAA O=C(Nc1ccccc1Cl)N1CC[C@@H]2OCCC[C@H]2C1 130410076 LRBUGBFUMZOAJA-FZMZJTMJSA-N 294.782 3.373 0 50 CGAA Cn1cc(-c2nc3ccncc3[nH]2)c(-c2ccccc2F)n1 72161714 NDRXQLPPDOYSPZ-UHFFFAOYSA-N 293.305 3.165 0 50 CGAA CCn1ncnc1CN1CCCC[C@@H]1c1cccc(F)c1 215693738 WCCTURQBCPBQKF-OAHLLOKOSA-N 288.370 3.164 0 50 CGAA CC(=O)N(CCCN(C)C)C[C@H]1[C@@H](C)CC(C)=C[C@H]1C 226755503 ZLYRCIIIWXAQLB-HLLBOEOZSA-N 280.456 3.025 0 50 CGAA biogenic CC(C)c1cc(CN(C)c2nnc(C3CCC3)o2)no1 95376731 NNBYLUZFTPETFH-UHFFFAOYSA-N 276.340 3.085 0 50 CGAA CC(=O)c1ccc(Br)c(F)c1Cl 258757262 VUGHCISGZGATLD-UHFFFAOYSA-N 251.482 3.444 0 50 CGAA COC[C@@H]1CCCN1Cc1nc(C)cc(-c2ccccc2)n1 244853001 VDLQCVOYMYSZQY-INIZCTEOSA-N 297.402 3.063 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)c2cscn2)cc1F 534662778 WMIOLLPCTRVLSV-SECBINFHSA-N 294.351 3.172 0 50 CGAA CCCC[C@@H](NC(=O)c1ncoc1CC)c1cccnc1 299769019 LEPZAJHZABWLDP-CYBMUJFWSA-N 287.363 3.293 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1CC1=CC[C@H]2C[C@H]1C2(C)C 584904317 RMIOVQVKTOJPNV-XHSDSOJGSA-N 291.435 3.396 0 50 CGAA CSCc1ccc(-c2nc(C)nn2C(C)(C)C)o1 670473408 KSRZUSUIEDMXTM-UHFFFAOYSA-N 265.382 3.465 0 50 CGAA CC(C)c1ccccc1CC(=O)N1CCOCCC1(C)C 1875353995 NJKAJRWVDZSHPF-UHFFFAOYSA-N 289.419 3.380 0 50 CGAA COc1cc(NC(=O)c2c(C)cccc2F)ccc1O 952985945 UOHJAULEUQEDTM-UHFFFAOYSA-N 275.279 3.101 0 50 CGAA Cc1cc(C)nc(N[C@H]2CCCc3cn(C(C)C)nc32)n1 780766754 ULQSOIZVMRTIJO-AWEZNQCLSA-N 285.395 3.360 0 50 CGAA CC[C@H]1C=CCN1Cc1c(F)cc(OC)cc1F 1506418925 VFYSIEVTZPFWSF-JTQLQIEISA-N 253.292 3.124 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCc2cccnc2)cc1 555049 WNPGOIQBTDWGPU-ZDUSSCGKSA-N 286.400 3.187 0 50 CGAA COc1ccc(NC(=O)c2c(F)cccc2Cl)c(C)n1 127608526 FYFFGCDREQCKHK-UHFFFAOYSA-N 294.713 3.443 0 50 CGAA Cc1ccc(NC(=O)NCc2ccccn2)c(C)c1 398347 YGSMYTYSYYCXAJ-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA Cc1nsc(N2CCC[C@@H](c3ccncc3)CC2)n1 1616038997 RFYKITNBCMGYEE-GFCCVEGCSA-N 274.393 3.016 0 50 CGAA CCOc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1 13326802 JRTGTALYYCAFLT-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA CC[C@]1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1 13572630 VZVWTEWVLPWRKA-KRWDZBQOSA-N 297.427 3.457 0 50 CGAA O[C@H]1/C(=C/c2ccc(Cl)c(Cl)c2)N2CCC1CC2 15017078 PYQGKEWKNFJNIM-YLHGKKIISA-N 284.186 3.421 0 50 CGAA Oc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1 19688794 PBHDVNKOSVXBHD-INIZCTEOSA-N 264.328 3.109 0 50 CGAA biogenic Cc1cc(C)c(C)c(OCCOCCNC(C)(C)C)c1 2975057 SUWVJDCGHUQWOG-UHFFFAOYSA-N 279.424 3.395 0 50 CGAA CCCN1CCC(N2CC[C@H]3CCCC[C@H]3C2)CC1 1258775548 SPYOJILYLIZJDW-CVEARBPZSA-N 264.457 3.373 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)NC1CCCCC1 12380591 XEAWNHXCEPTKTE-NSHDSACASA-N 265.328 3.042 0 50 CGAA CC(C)[C@H](CN=c1ccc2cccc(Cl)c2[nH]1)N(C)C 534661263 FEROKSNVLIHMSU-AWEZNQCLSA-N 291.826 3.308 0 50 CGAA CCc1ccc([C@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)cc1 2325864370 NEWGJOYDZUPDQU-GRDNDAEWSA-N 285.435 3.370 0 50 CGAA COc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1OC 137268 FHRNTOHDQRGUJG-YPMHNXCESA-N 277.364 3.012 0 50 CGAA CO[C@@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 472581 RPUMPNBISJALFO-MRXNPFEDSA-N 283.327 3.215 0 50 CGAA C[C@H](NCc1ccc2c(c1)OCO2)c1ccccc1 572369 AONULZXDXUOQLH-LBPRGKRZSA-N 255.317 3.266 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 4155969 CGPSREAUGIAJFG-KBPBESRZSA-N 287.359 3.163 0 50 CGAA Cc1cc(C)cc(OCC(=O)N2CCc3ccccc3C2)c1 4592267 ZGSGBYKATRACGQ-UHFFFAOYSA-N 295.382 3.267 0 50 CGAA COc1ccccc1NC(=O)N1C[C@H](C)C[C@@H](C)C1 6731699 WTFGWSXZYWEVDQ-VXGBXAGGSA-N 262.353 3.205 0 50 CGAA Cc1ccc(-c2noc(-c3sc(N)nc3C)n2)cc1 22121262 WCGXGXKBRRONAU-UHFFFAOYSA-N 272.333 3.059 0 50 CGAA COc1ccc(CCNCC2CCCCC2)cc1OC 10474658 BOZSSSPXNLBLHC-UHFFFAOYSA-N 277.408 3.416 0 50 CGAA C[C@@H](CNCc1ccc(C(=O)O)cc1)c1ccccc1 10475234 DZKWFECYIDIGDE-ZDUSSCGKSA-N 269.344 3.278 0 50 CGAA CCOC(=O)[C@H](C)c1ccc(Br)cc1 112930022 WHNBIRCJWQMENU-MRVPVSSYSA-N 257.127 3.116 0 50 CGAA CCCO[C@H]1CCCN(Cc2ccc(NC(C)=O)cc2)C1 65386450 INWVMTAMIHFZOJ-KRWDZBQOSA-N 290.407 3.036 0 50 CGAA O=C(C1CCC1)N1CCC[C@@H](COc2ccccc2F)C1 62556911 AYTDNBICFRMRDY-CYBMUJFWSA-N 291.366 3.243 0 50 CGAA CCO[C@H](C)c1ccc(-c2nnc3ccccn23)cc1 1506415410 BNJPKBYSKJFJTN-GFCCVEGCSA-N 267.332 3.494 0 50 CGAA C[C@@H](CCn1cccn1)NC[C@H]1CCO[C@@H]1c1ccccc1 328635492 UWBQNFWDPHOOGM-CGTJXYLNSA-N 299.418 3.029 0 50 CGAA CN1CCC[C@@H](CCNC(=O)c2cccc3ccccc23)C1 67642875 VRUZTOUNLBPCBF-HNNXBMFYSA-N 296.414 3.302 0 50 CGAA O=CN(Cc1ccccc1)Cc1ccc2ccccc2n1 38880230 UCIKFROUISXGMV-UHFFFAOYSA-N 276.339 3.393 0 50 CGAA OCCn1c(-c2ccccc2)csc1=Nc1ccccc1 252672473 QDKCYPHNQUMLHV-UHFFFAOYSA-N 296.395 3.441 0 50 CGAA CCN(Cc1cc(C(C)=O)cn1C)[C@@H]1CCOC(C)(C)C1 216198816 FQZJLTVZCHTIGT-OAHLLOKOSA-N 292.423 3.007 0 50 CGAA Cc1cc(CN(C)CCCOCc2ccccc2)no1 182236683 WUXNHLWERGCCJE-UHFFFAOYSA-N 274.364 3.022 0 50 CGAA O=C(O)[C@H]1CCCCN1Cc1cccc(-c2ccccn2)c1 263396043 GQAGAWGOLPDZGJ-QGZVFWFLSA-N 296.370 3.188 0 50 CGAA CC(C)c1cc(-c2nc(-c3ccsc3)no2)n(C)n1 178203104 PJMMVHWEZMODJN-UHFFFAOYSA-N 274.349 3.322 0 50 CGAA CCNCc1cc(-c2ccc(F)cc2Br)n[nH]1 233519502 FFKZLMSKFUICLC-UHFFFAOYSA-N 298.159 3.088 0 50 CGAA COCc1cc(NCc2oc3ccccc3c2C)ncn1 95353471 GGSPKUBDCPYFMR-UHFFFAOYSA-N 283.331 3.290 0 50 CGAA CCCc1cc(-c2ccc3c(c2)OCCO3)nc(C)n1 426377920 GIDPKRPVPHTVEI-UHFFFAOYSA-N 270.332 3.176 0 50 CGAA Cc1nc2cc(-c3nc([C@H]4CCOC4)no3)ccc2s1 96150423 VHBQGKGXOYIILC-JTQLQIEISA-N 287.344 3.159 0 50 CGAA O=C([C@@H]1CCCc2nc[nH]c21)N1CCC[C@H]1C1CCCC1 335463947 PLBRBAJLCOEXRS-HIFRSBDPSA-N 287.407 3.011 0 50 CGAA COC(=O)c1ccc(-c2cccc(C(C)=O)c2)cc1F 97757216 NBLVJXJKSDHVEW-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA O=C(Nc1ccc2scnc2c1)c1cncs1 337628956 LGQPUQKTMSWLHS-UHFFFAOYSA-N 261.331 3.005 0 50 CGAA CN=c1nc(-c2ccccc2)n(-c2ccc(C)cc2)s1 254383268 AYURKVVCUVKFLJ-UHFFFAOYSA-N 281.384 3.440 0 50 CGAA O=C(O)c1cc(OC(F)F)cc(Cl)c1Cl 263623013 CVMAVIPXDURGLB-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA CCN(C(=O)Nc1cc(C)ccc1F)C1CCOCC1 299780661 BJYOVDVUXCWJBY-UHFFFAOYSA-N 280.343 3.167 0 50 CGAA CC[C@H](NC(=O)C1CC=CC1)c1nc2ccc(C)cc2[nH]1 584898287 BZIXBGCYHZMZJN-ZDUSSCGKSA-N 283.375 3.405 0 50 CGAA c1ccc([C@H](CCNCc2cnc[nH]2)c2ccco2)cc1 952984620 PYGZYPXRQRQHPC-INIZCTEOSA-N 281.359 3.315 0 50 CGAA CC[C@H](NCc1scnc1C)c1ccc(OC)cn1 888098693 OSHUBLFTWBXSBR-LBPRGKRZSA-N 277.393 3.096 0 50 CGAA CC(C)Cc1nsc(Nc2cnn(CC(C)C)c2)n1 302282748 KSGFDTVEYYCGST-UHFFFAOYSA-N 279.413 3.333 0 50 CGAA Cc1cc(F)ccc1CN1CCc2c(O)cccc21 170598107 XMKIATRFOQVLEM-UHFFFAOYSA-N 257.308 3.402 0 50 CGAA CCO[C@@H]1C[C@H](N(C)C(=O)CC(C)(C)C)C1(C)C 170636724 QGFUHMCRGLXWCO-NWDGAFQWSA-N 255.402 3.085 0 50 CGAA Cc1cc(NC(=O)Nc2ccc(OC(C)C)cc2F)[nH]n1 192244834 QOBAAHVCOITKLM-UHFFFAOYSA-N 292.314 3.288 0 50 CGAA COc1cccc2c1CC[C@@H](N[C@H](C)c1cccnc1)C2 192437987 RSFDQLCZLKBDFR-CZUORRHYSA-N 282.387 3.298 0 50 CGAA Cc1cnc(CN(C)CCCOc2c(C)cccc2C)cn1 1506425834 RVMIAIOYSKWJHD-UHFFFAOYSA-N 299.418 3.303 0 50 CGAA O=C(O)c1cc2ccc(Br)cc2c(Cl)n1 125340357 BCPWFPCGEVIXIE-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA CCOc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1 464134 PXTLEGOKKFVWGA-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA Cc1cccc(OCC(=O)N(C)c2ccccc2)c1 467779 JRGAKZHNEUTMRP-UHFFFAOYSA-N 255.317 3.037 0 50 CGAA Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C 5164649 FRLVMGSEMKKDGM-UHFFFAOYSA-N 271.360 3.396 0 50 CGAA biogenic O=C(CC[C@H]1CCCN(CC2CCCCC2)C1)NC1CC1 12054544 ZAWHNCHGWZAVKL-MRXNPFEDSA-N 292.467 3.338 0 50 CGAA CCCC(=O)N(C)[C@@H]1CCCN(Cc2ccccc2F)C1 12473929 FKJZRVFEHKZTDW-OAHLLOKOSA-N 292.398 3.049 0 50 CGAA Cc1scc(C(=O)N[C@@H](C)c2ccncc2)c1C 16605054 ILWHRIZYAOGWES-JTQLQIEISA-N 260.362 3.251 0 50 CGAA Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(F)cc1)CCCC3 18222213 NLQJVXQIXGRCPN-UHFFFAOYSA-N 297.333 3.016 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)NCC2 19300582 KWBPKDVQTDDUMU-QGZVFWFLSA-N 287.334 3.078 0 50 CGAA biogenic C[C@H]1CN(Cc2ccc(Br)cc2)C[C@H](C)O1 19606662 DXFLVWNNYJNMTO-QWRGUYRKSA-N 284.197 3.058 0 50 CGAA CCCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1 2957934 VKEDUGMXBQUEBQ-UHFFFAOYSA-N 291.376 3.142 0 50 CGAA Cc1cccc(C(=O)NCCc2ccc(F)cc2)c1 6305403 XHLUWPSLHOXZHM-UHFFFAOYSA-N 257.308 3.107 0 50 CGAA c1ccc(-c2nnn[nH]2)c(Nc2cccc3c2CCCC3)c1 6716824 YYNRZIFBTOUICE-UHFFFAOYSA-N 291.358 3.489 0 50 CGAA in-vitro C[C@H](CN(C)C)n1ccnc1-c1cccc2ncccc12 1857690407 AZSNAXMDUBBADQ-CYBMUJFWSA-N 280.375 3.221 0 50 CGAA COc1ccccc1-c1nccn1[C@@H]1CCN(C)[C@H](C)C1 1857714754 KOSXRLIIMXETGT-ZIAGYGMSSA-N 285.391 3.214 0 50 CGAA CCc1cc(Oc2ccc(-n3cccn3)cc2)nc(C)n1 542019026 AMQATSQDYUYQNE-UHFFFAOYSA-N 280.331 3.325 0 50 CGAA CC(C)(F)CN1CCC([C@H](O)c2ccccc2)CC1 1875274822 HBVKFBYQEUDHKY-OAHLLOKOSA-N 265.372 3.180 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2cccnc2)c(C)c1 2765890 QLMKGGICZINYDY-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA N[C@@H]1CCCN(Cc2ccc(Cl)c(C(F)(F)F)c2)C1 225615940 RLZFLFBUPAOHCY-SNVBAGLBSA-N 292.732 3.282 0 50 CGAA C[C@H](N)[C@H]1CCCN(C(=O)c2ccc3sccc3c2)C1 269282474 REBCNNTZMDTJQA-FZMZJTMJSA-N 288.416 3.101 0 50 CGAA Cc1ccccc1[C@@H](CC(C)C)NC[C@@H](O)C1CC1 838912502 GYVBYPARRYUYGL-IAGOWNOFSA-N 261.409 3.443 0 50 CGAA C[C@@H](O)[C@H](C)CNCc1ccc(CC2CCC2)cc1 2325841647 BYVUUOHUSBZPOM-ZIAGYGMSSA-N 261.409 3.136 0 50 CGAA CC1(C)C[C@](CCN)(c2ccc(F)cc2)CCO1 235301 LHTXAUZHTWDXMN-OAHLLOKOSA-N 251.345 3.001 0 50 CGAA CCOC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 238575 ANHCYNHTKSMBLG-ZDUSSCGKSA-N 281.783 3.115 0 50 CGAA Cc1nnc2c(-c3ccccc3)nc3ccccc3n12 268802 KNSYKMZNAIPFGV-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA Cc1cc(C)cc(NC(=S)NCc2ccco2)c1 305188 XWTNRGJPSBVPCC-UHFFFAOYSA-N 260.362 3.383 0 50 CGAA CCOc1ccc([C@H](C)NC(=O)C2CCCC2)cc1 307093 PGIDAWQMAJOYQJ-LBPRGKRZSA-N 261.365 3.453 0 50 CGAA Cc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1 441403 JMBJIUXOKGIUKP-UHFFFAOYSA-N 268.341 3.357 0 50 CGAA Cc1nc(C)c(CN2Cc3ccccc3CCC2=O)s1 2356135362 AUJPFJBMXHIOKA-UHFFFAOYSA-N 286.400 3.235 0 50 CGAA C[C@@H](CCCC(C)(C)O)N[C@H]1CCc2ccccc2C1 3683439 CJSJGJXCOQSPIM-YOEHRIQHSA-N 275.436 3.463 0 50 CGAA CC(=O)N[C@H](C)c1ccc(-c2ccc(CCN)cc2)cc1 2356159410 ZLBBLMCNKDYCQR-CYBMUJFWSA-N 282.387 3.052 0 50 CGAA Cc1nc2ccnn2c(N2CCCc3ccccc3C2)c1C 2356162633 NSHIELJVVYRNHF-UHFFFAOYSA-N 292.386 3.299 0 50 CGAA CCC1(c2noc(Cc3c(C)nn(C)c3C)n2)CCCC1 225555458 CTJSGTVQZQOWSA-UHFFFAOYSA-N 288.395 3.233 0 50 CGAA Cc1ccc([C@@]23CCC(=O)N2Cc2ccccc2N3)cc1 9937101 QYPPFUAEHNHNOV-GOSISDBHSA-N 278.355 3.396 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1 100564932 FKNMGKAEKYDAIW-STQMWFEESA-N 275.735 3.017 0 50 CGAA CCN(CCc1c[nH]c2ccc(OC)cc12)C(C)C 59043653 VVEQXDHSGNBFLZ-UHFFFAOYSA-N 260.381 3.449 0 50 CGAA in-vitro Fc1ccc(F)c(CN[C@H]2COc3ccccc3C2)c1F 20785047 VHTWZCJRQHIJBG-LLVKDONJSA-N 293.288 3.197 0 50 CGAA Cc1c(Cn2ccnc2[C@H](C)c2ccccc2)cnn1C 67967475 REEGUIHELVJGDQ-CYBMUJFWSA-N 280.375 3.125 0 50 CGAA COc1ccc2c(c1)CCC[C@H]2N1Cc2ncccc2C1=O 65393399 DUCOEUSOEJOREY-QGZVFWFLSA-N 294.354 3.124 0 50 CGAA Cc1ccc(-c2nc(C)nc3onc(C)c23)c(F)c1 216344541 OWWOLUXSGIMFOH-UHFFFAOYSA-N 257.268 3.349 0 50 CGAA Cc1ccc(N[C@H]2CCCN(CC3CCCCC3)C2)nn1 72469952 LRCLFOLHCKRFIL-INIZCTEOSA-N 288.439 3.242 0 50 CGAA Cc1cccc(C)c1NC(=O)N[C@@H]1CCC[C@@H]1C(=N)O 335537810 DLKYRHKGYKWXBF-NWDGAFQWSA-N 275.352 3.129 0 50 CGAA Cc1nc(C(C)C)nc(C)c1OCc1nc(C2CC2)no1 72154412 YMFQWYSDFWNHDR-UHFFFAOYSA-N 288.351 3.056 0 50 CGAA Cc1cccnc1C[C@H](C)n1cnc2c(C)cccc2c1=O 42496536 AKSXDDQJQOLBDE-AWEZNQCLSA-N 293.370 3.212 0 50 CGAA Clc1cccc2c(NC[C@H]3CCCO3)ccnc12 341256245 ICMHFKRRBNHTIP-SNVBAGLBSA-N 262.740 3.479 0 50 CGAA CC1(C)CN(Cc2cncc(F)c2)Cc2ccccc2O1 289127498 XLJDMFQLLGVLNN-UHFFFAOYSA-N 286.350 3.394 0 50 CGAA O=C(c1ccccc1)C1CCN(C(=O)C2[C@H]3CCC[C@H]23)CC1 177646954 CMMPCLMGKOEWPQ-HOTGVXAUSA-N 297.398 3.154 0 50 CGAA CC(C)Cc1cc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)on1 91769046 VFFMCJJJJBXVKE-HZSPNIEDSA-N 288.391 3.205 0 50 CGAA CCCn1cc(CNC(=O)Nc2ccc(F)c(C)c2)cn1 97679967 UKQZKXPZCBTFQS-UHFFFAOYSA-N 290.342 3.062 0 50 CGAA COc1ccnc(CN(C)[C@@H](c2ccccn2)C2CC2)c1 244852672 UWPGTBCZQDTMJS-QGZVFWFLSA-N 283.375 3.068 0 50 CGAA CC(C)c1nc(C(=O)NCCCC[C@@H]2CCCO2)cs1 244899668 ZNOVXBDBMVFIEZ-GFCCVEGCSA-N 296.436 3.346 0 50 CGAA Cc1n[nH]c(CN2CCCCC[C@H]2c2cccc(F)c2)n1 244787635 QAOSZIXBUIBTDS-HNNXBMFYSA-N 288.370 3.370 0 50 CGAA CN(CCCc1ccco1)C[C@@H]1Cc2ccccc2O1 252490393 KSMZOHDSPOESLZ-INIZCTEOSA-N 271.360 3.148 0 50 CGAA CCOC(=O)c1cncc(-c2ccnc(C(F)F)c2)c1 725273605 OOAOVEGDHYLMSD-UHFFFAOYSA-N 278.258 3.258 0 50 CGAA C[C@@H](CC(C)(C)c1ccccc1)Nc1cc(N)ncn1 584900542 UJGRCUDIQVWKEK-LBPRGKRZSA-N 270.380 3.227 0 50 CGAA Cc1ccc(CN[C@@H]2CCSC2)c2cccnc12 670460749 CNYPRNKVXYCTBK-CYBMUJFWSA-N 258.390 3.138 0 50 CGAA COC1(OC)CC(NCc2ccc3ccccc3c2)C1 952963152 DFVRSYGGKNDAIE-UHFFFAOYSA-N 271.360 3.081 0 50 CGAA CCCc1n[nH]cc1-c1nc(C2CCCC2)nn1CC 1875336133 SRDCKYULZTUADN-UHFFFAOYSA-N 273.384 3.298 0 50 CGAA C[C@H](NC[C@H]1CCC[C@@H]1O)c1nccc2ccccc12 952877205 MXPQVNPSMOFJTF-BJJXKVORSA-N 270.376 3.046 0 50 CGAA CCOC(=O)c1ccc(NCc2ccccc2)c(N)c1 41080202 UZHGOOKAYVYECF-UHFFFAOYSA-N 270.332 3.058 0 50 CGAA in-vitro CSCCc1ccc(N[C@H](C)[C@H]2CCOC2)cc1 195097032 WSSHJZAAEBDISA-OCCSQVGLSA-N 265.422 3.429 0 50 CGAA O=C(OCc1cccc2c[nH]nc12)c1occ2c1CCC2 797064100 GMQACQKBRZSLSI-UHFFFAOYSA-N 282.299 3.002 0 50 CGAA Cc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1 43073 QBZQOWQXRDCVSB-PTNGSMBKSA-N 294.379 3.257 0 50 CGAA CCc1cnc(C)nc1NC[C@H](c1ccc(C)cc1)N(C)C 1529145275 GCHLYXXSYFBNEX-QGZVFWFLSA-N 298.434 3.371 0 50 CGAA CC(C)(C)C(=O)C[C@](O)(c1ccccc1)C(F)(F)F 286807 SOAPATQWIPYRSS-ZDUSSCGKSA-N 274.282 3.442 0 50 CGAA in-vitro CCc1ccc(NC(=O)COc2ccc(F)cc2)cc1 470078 RXKNKIUTZDNVRC-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA COCCNc1cc(C)nc2c(-c3ccc(C)cc3)cnn12 5272692 UYVQZLGRVWUICP-UHFFFAOYSA-N 296.374 3.071 0 50 CGAA CCNC(=O)N1CCC[C@@H](CCc2ccccc2)C1 11842831 GVWUXVPHCPPUAC-HNNXBMFYSA-N 260.381 3.061 0 50 CGAA CC1CCN(C(=O)c2c(F)cccc2Cl)CC1 13329278 RWMHBVONIARFQT-UHFFFAOYSA-N 255.720 3.351 0 50 CGAA O[C@@H]1/C(=C/c2ccc(Cl)c(Cl)c2)N2CCC1CC2 15017079 PYQGKEWKNFJNIM-MQJVFOOVSA-N 284.186 3.421 0 50 CGAA C[n+]1c(SCc2ccc(Cl)cc2)cn2c1CCC2 17139163 QFAGHAVEMMBXGF-UHFFFAOYSA-N 279.816 3.205 0 50 CGAA CN(C)CCNc1cc(-c2ccccn2)nc2ccccc12 5569554 PJDXPFLGVYXGMU-UHFFFAOYSA-N 292.386 3.270 0 50 CGAA Cc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)no1 2868549 UFAGRGVERGBNTN-UHFFFAOYSA-N 294.738 3.271 0 50 CGAA CC(C)[C@H](CNC(=O)Cc1cccnc1)Cc1ccccc1 252487503 HXACMCBVBWBBME-SFHVURJKSA-N 296.414 3.255 0 50 CGAA O=C(O)c1cc(OC(F)(F)F)cc(Cl)c1F 1857783669 MJCOYDVDIFTUBK-UHFFFAOYSA-N 258.554 3.076 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1sc2ncccc2c1N 10011064 KAUCNKXWOPNSCX-NXEZZACHSA-N 289.404 3.282 0 50 CGAA COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1 533054 JGYWMWQPWWEUGL-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA COc1cc(-c2ccc([C@@H](C)N(C)C)cc2)c(=N)[nH]c1C 2100534483 KNPGNSUVKAXVTL-GFCCVEGCSA-N 285.391 3.101 0 50 CGAA COc1ccc(-c2nc(C3CC3)n(C)n2)c2ccc(C)nc12 2100545265 LZDAJCCWCBAYAU-UHFFFAOYSA-N 294.358 3.225 0 50 CGAA C[C@H]1CCCN(C[C@H](O)COc2cccc3ccccc23)C1 35052929 GVEMSOPLYLTIQY-RDJZCZTQSA-N 299.414 3.311 0 50 CGAA COC(=O)c1c(NC(C)=O)sc(C)c1-c1ccccc1 151111 FEMHTLQMKLDRLJ-UHFFFAOYSA-N 289.356 3.469 0 50 CGAA CCN(CC)CCC(=O)c1ccc(OC(C)C)cc1 340702 NVIHTIMHORHTSM-UHFFFAOYSA-N 263.381 3.388 0 50 CGAA Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCC(C)CC1 350531 WGGVSJLOKWPXEY-HNNXBMFYSA-N 297.826 3.120 0 50 CGAA Cc1ccc(C)c(NC(=S)NC(=O)c2cccs2)c1 451343 XMPXUKWQNOIGQK-UHFFFAOYSA-N 290.413 3.492 0 50 CGAA COc1ccc(C)cc1NCC(=O)Nc1ccc(F)cc1 1936553 MNCZOBCZNAOXFV-UHFFFAOYSA-N 288.322 3.193 0 50 CGAA CCc1ccc(OCCNC(=O)c2cccs2)cc1 2812341 DQVBOJJHGUSAOS-UHFFFAOYSA-N 275.373 3.119 0 50 CGAA CC(=O)c1ccc(OCCCN2CCC[C@@H](C)C2)cc1 3972804 UDOGRGCITVUWOQ-CQSZACIVSA-N 275.392 3.390 0 50 CGAA Fc1ccccc1-c1nn2c(-c3cccnc3)nnc2s1 4511743 WPFYAEHRKGWHFN-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA Cc1ccccc1NC(=O)CCN(C)Cc1ccccc1 4724692 ZOIOSRMJPWFXBU-UHFFFAOYSA-N 282.387 3.456 0 50 CGAA COc1cccc(NC(=O)OCc2ccccc2)c1 4868971 QLUWJXPQEAAOAF-UHFFFAOYSA-N 257.289 3.444 0 50 CGAA C[C@@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccncc1 6571940 MRVWZUCCVBIWBO-QLFDAEIZSA-N 299.418 3.411 0 50 CGAA O=c1[nH]c(SCc2cccc(Cl)c2)nc2c1CCC2 8587419 OFVNHESMKYWCON-UHFFFAOYSA-N 292.791 3.204 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 100262149 WDZZJXAHZPPIMR-JHNDHUHGSA-N 293.366 3.253 0 50 CGAA COc1cc(Br)ccc1-c1cnc(C)o1 113225636 DQGVCOHUPAFUHN-UHFFFAOYSA-N 268.110 3.421 0 50 CGAA O=C(O)CSc1ccnc2ccc(Cl)cc12 26507597 PESDDFVNZQUQBG-UHFFFAOYSA-N 253.710 3.065 0 50 CGAA O=C(O[C@H](c1ccccc1)[n+]1ccccc1)c1ccccc1 5489517 ONZSOEBJPKENKE-GOSISDBHSA-N 290.342 3.378 0 50 CGAA CCc1ccccc1NC(=S)NCc1cccnc1 5878780 KFWXWBJONIUQST-UHFFFAOYSA-N 271.389 3.131 0 50 CGAA C[C@](O)(CN[C@@H]1CC[C@@H]1c1ccccc1)c1cccs1 252536989 KBNUGDOXVNCZBK-INMHGKMJSA-N 287.428 3.491 0 50 CGAA C[C@@H](C(=O)Nc1ccncc1F)c1c(F)cccc1F 123219004 KYTTWHMXIHSHJE-MRVPVSSYSA-N 280.249 3.241 0 50 CGAA CCCc1nnc2sc(-c3sccc3C)nn12 65356326 SIDOCPDXPOWGRM-UHFFFAOYSA-N 264.379 3.175 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N(CC2CC2)C(C)C)cc1 490545339 SPBCXCIBDJSPPU-UHFFFAOYSA-N 286.375 3.072 0 50 CGAA CC(=O)c1cn(CC(=O)NCCC(C)C)c2ccccc12 32071681 NCXXNVOIGOXOTP-UHFFFAOYSA-N 286.375 3.006 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ccccn2)CC1 38256888 ZTQIVJVEVSAJMX-UHFFFAOYSA-N 262.353 3.196 0 50 CGAA Cc1ccccc1[C@@H]1CCCN(C(=O)Cc2cccnc2)C1 77408388 LGZXCLAGPYAHBF-QGZVFWFLSA-N 294.398 3.339 0 50 CGAA c1csc(-c2noc(-c3ccnc4ccncc34)n2)c1 242317034 YWTHVYASUDAOLS-UHFFFAOYSA-N 280.312 3.408 0 50 CGAA CC(C)(C)O[C@@H]1[C@]23CC=CC[C@]2(CCC3)CS1(=O)=O 45027885 YSNAMAKVUCEYMR-AEGPPILISA-N 284.421 3.063 0 50 CGAA Cc1c(-c2ccc3c(c2)OCCO3)c(C(F)(F)F)nn1C 426544658 HCNDXAFSSJEJHQ-UHFFFAOYSA-N 298.264 3.186 0 50 CGAA C[C@@H]1CCCCN1c1ccnc(Br)c1 44118659 BVLMHFYRELNCEN-SECBINFHSA-N 255.159 3.223 0 50 CGAA Cc1ccc(-n2ncnc2CCc2cc(Cl)no2)cc1 91914628 HUWXOGZKGRKTFV-UHFFFAOYSA-N 288.738 3.002 0 50 CGAA CSCCc1nc([C@H]2CCOC2)n(C2CCCCC2)n1 96166316 RGQQHYGIXPHOSZ-LBPRGKRZSA-N 295.452 3.193 0 50 CGAA CCc1cc(CN2CCOc3ccc(Cl)cc3C2)[nH]n1 97732556 NAKKZIJRRLWCFH-UHFFFAOYSA-N 291.782 3.020 0 50 CGAA C[C@H]1CCCN1C(=O)c1c[nH]nc1C1CCCCC1 97213370 CLEUZRSNYJDCHR-NSHDSACASA-N 261.369 3.082 0 50 CGAA C[C@@H](C(N)=O)n1cc(-c2cccc(-c3ccccc3)c2)cn1 96163842 JWLRIAUCLPGKTE-ZDUSSCGKSA-N 291.354 3.263 0 50 CGAA Cc1[nH]c(C(=O)O)cc1-c1cccc2cccnc12 534656898 TZGLKXWHEZPZTM-UHFFFAOYSA-N 252.273 3.237 0 50 CGAA CC1(C)CN(CCCn2ccnc2)C[C@@H]1c1ccccc1 375001246 ALNQWSOEZMHOLS-QGZVFWFLSA-N 283.419 3.399 0 50 CGAA CC1=C(c2ccccc2)[C@H]1C(=O)NCc1cc(C2CC2)on1 299766563 KAGNKWVXNAAUBJ-KRWDZBQOSA-N 294.354 3.272 0 50 CGAA Cc1cc2nccnc2cc1-c1ccc(F)c(O)c1 1875315657 COTPTLFSWSKPCJ-UHFFFAOYSA-N 254.264 3.450 0 50 CGAA COC1(c2noc(-c3onc4ccccc34)n2)CCCC1 1775993617 SIPSPLASFHDRAT-UHFFFAOYSA-N 285.303 3.294 0 50 CGAA C[C@@H](c1nc2ccccc2o1)N1CCC(c2ncc[nH]2)CC1 272599319 UZOCWQJRNVTFHK-LBPRGKRZSA-N 296.374 3.492 0 50 CGAA CCc1nc(C)ccc1OCC(=O)N[C@@H]1CCCC[C@H]1C 190776274 JENMIACBAUREMC-IUODEOHRSA-N 290.407 3.026 0 50 CGAA Cc1ccc(N[C@@H](C)[C@@H]2CCOC2)cc1OCC(F)F 195096278 JUHQISIZYYVWIP-NWDGAFQWSA-N 285.334 3.476 0 50 CGAA COc1ccc(COCC[C@@H](C)C/C=C/CO)cc1 1501069983 CRVWSQDYVDEHQZ-XGACYXMMSA-N 264.365 3.177 0 50 CGAA COc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O 98080 OBHPEUUKGHZAJJ-SDNWHVSQSA-N 279.295 3.040 0 50 CGAA Cc1cc2c(cn1)CN(C(=O)c1cccc(Cl)c1F)C2 1857709599 HMSZFXLSSSVJGD-UHFFFAOYSA-N 290.725 3.339 0 50 CGAA CCCOCCOc1cccc(-c2scnc2CO)c1 1616036118 NOKWGDIOWQESQK-UHFFFAOYSA-N 293.388 3.108 0 50 CGAA COc1c(-c2ccccc2)c2ccccc2[nH]c1=O 5888479 NDTLHHOQSHJIMX-UHFFFAOYSA-N 251.285 3.204 0 50 CGAA biogenic,in-vitro CCCc1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1 5625398 CGZJSEIBXFTSTB-UHFFFAOYSA-N 297.280 3.485 0 50 CGAA CCCOc1cc(C)c(C)cc1S(=O)(=O)NC(C)(C)C 11614020 NMSNLQWUCODEOH-UHFFFAOYSA-N 299.436 3.169 0 50 CGAA CCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2C)sc(C)c1CC 13327622 QBAIJCLABUFRMV-KCJUWKMLSA-N 295.404 3.390 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2C)cc1 16607392 VGJKJTMTWXHHTK-UHFFFAOYSA-N 298.342 3.301 0 50 CGAA Cc1nnc(-c2ccccc2Br)s1 19089075 SILPBHNEWDTMAT-UHFFFAOYSA-N 255.140 3.276 0 50 CGAA FC1(F)CCN(c2cccc(Br)n2)CC1 169725492 WQGKQPAYNUUUPM-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CCOC(=O)[C@@H]1CCCN(C/C(C)=C/c2ccccc2)C1 2498319 AUTSTKCIXFOVDJ-OKACTXMXSA-N 287.403 3.365 0 50 CGAA COc1ccccc1C(=O)NCCOc1cc(C)cc(C)c1 2862699 FGGLVKZOBLEYKB-UHFFFAOYSA-N 299.370 3.121 0 50 CGAA c1csc(CNc2ccc(N3CCOCC3)cc2)c1 211020 HJVQUFUEOTYCGP-UHFFFAOYSA-N 274.389 3.197 0 50 CGAA O=C1CCC2(CC1)CC(C(=O)Nc1cc3c(cn1)CCC3)C2 2325806471 XOTBXLCQENXFPZ-UHFFFAOYSA-N 298.386 3.048 0 50 CGAA O=C(N[C@H](c1ccccc1)c1cccc(F)c1)C12CC1C2 2325897693 DSWNARTUAVGUGL-BFHRDPOASA-N 281.330 3.441 0 50 CGAA Fc1ccc(Nc2nc(-c3cncnc3)cs2)cc1 2325899092 NJLUZBVGXNLDIR-UHFFFAOYSA-N 272.308 3.483 0 50 CGAA N#COc1ccc(Nc2ccc(OC#N)cc2)cc1 392554 OVBCOXNHYYGIHG-UHFFFAOYSA-N 251.245 3.150 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NCc1cccnc1 396812 WFRJHSCZIQXLQN-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 453150 VDILJVHBXKYRCB-ZDUSSCGKSA-N 284.359 3.159 0 50 CGAA O=C(COC(=O)c1ccncc1)c1ccc2ccccc2c1 461910 ZHPNFAOMEOAWSC-UHFFFAOYSA-N 291.306 3.275 0 50 CGAA COC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1 363479 HQKIQZFUDHPZFO-UHFFFAOYSA-N 297.354 3.435 0 50 CGAA FC(F)(F)c1cc(N2CCCNCC2)c2ccccc2n1 2243213 WAYXOCDRUHABFK-UHFFFAOYSA-N 295.308 3.053 0 50 CGAA CC[C@@H](C)C(=O)NCCc1c[nH]c2ccc(C)cc12 2357250 XSOWTFPHUMTKNZ-GFCCVEGCSA-N 258.365 3.181 0 50 CGAA Cc1ccc(C)c(OC[C@@H](O)CN[C@H](C)c2ccccc2)c1 2686915 CUDWOFARGHVODJ-AEFFLSMTSA-N 299.414 3.394 0 50 CGAA CCOC(=O)CCCCCCCCC(=O)OCC 3875772 ONKUXPIBXRRIDU-UHFFFAOYSA-N 258.358 3.233 0 50 CGAA endogenous,in-man CCOC(=O)c1c(C)nc2c(c1C)C(=O)CC(C)(C)C2 4159927 CVZWUSBXPJBQRC-UHFFFAOYSA-N 275.348 3.030 0 50 CGAA CN1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccncc1 4759643 AVLMHEMRSUQVEX-NVXWUHKLSA-N 263.344 3.035 0 50 CGAA CC1CCN(CC(=O)c2c[nH]c3ccccc23)CC1 4844331 HRYJRDFXQFQHIW-UHFFFAOYSA-N 256.349 3.083 0 50 CGAA CCOc1ccc(CNCc2ccccn2)cc1OCC 4998082 TZRXSGROTHCNSC-UHFFFAOYSA-N 286.375 3.169 0 50 CGAA NC(=S)Nc1c(Cl)cc(Cl)cc1Cl 6499595 ZUSZPZPGZMEXLA-UHFFFAOYSA-N 255.557 3.302 0 50 CGAA CN(C)[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc3ncccc3c1)C2 102232165 HCWQITYPVNVONV-DZFIZOCASA-N 295.430 3.007 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cc(C)on1 8939771 XLIRWOICAXUXGG-CYBMUJFWSA-N 274.320 3.088 0 50 CGAA CCC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1C 112736733 ZVWWGCZUWSSUKA-QMMMGPOBSA-N 259.334 3.045 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)Nc1ccc(F)cc1 114995645 KJQVCIDTJFJCSI-INIZCTEOSA-N 285.318 3.468 0 50 CGAA CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1C 107252372 QCYDSQSUUWYGNY-SNVBAGLBSA-N 285.372 3.477 0 50 CGAA c1ccc(-c2n[nH]cc2-c2nc(-c3ccncc3)no2)cc1 20909091 UTEKLWGHFBEKJX-UHFFFAOYSA-N 289.298 3.189 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C1 100528629 QBXQHNNYWQIYEP-ZIAGYGMSSA-N 273.307 3.062 0 50 CGAA CCCc1noc([C@@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1 229120437 MXQBIJUYUZPEEJ-NXEZZACHSA-N 291.317 3.357 0 50 CGAA Nc1nc(-c2ccc(F)c(Br)c2)cs1 2574046 DUJCJNOITOUHLQ-UHFFFAOYSA-N 273.130 3.294 0 50 CGAA CSCCCC(=O)N(C)[C@H](C)c1ccccc1F 129054946 WTQAVFPINBLVIR-LLVKDONJSA-N 269.385 3.488 0 50 CGAA Cc1ccncc1NC(=O)CCc1ccc(F)cc1 354989624 CXNSRTJHMXCHKO-UHFFFAOYSA-N 258.296 3.100 0 50 CGAA CCc1nccc(-c2nccn2[C@H](C)c2nc(C)cs2)n1 71681268 VNJQAVZRDFUFPQ-LLVKDONJSA-N 299.403 3.277 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1 34501216 ZDWMIWSOZZMELY-UHFFFAOYSA-N 297.395 3.279 0 50 CGAA C[C@H](Cc1cccnc1)n1cnc2cc(Cl)ccc2c1=O 32520328 HFINNRBHTOKAIH-LLVKDONJSA-N 299.761 3.249 0 50 CGAA O=C(c1ccc(CO)o1)N1CCC[C@H](c2ccccc2)CC1 215055779 KETCUSMCSNUWPC-HNNXBMFYSA-N 299.370 3.182 0 50 CGAA CCCC[C@@H]1C=CCN1Cc1ccc(OC)c(C(=O)O)c1 215058640 CYTDOUHPKBLHAW-CQSZACIVSA-N 289.375 3.324 0 50 CGAA Cc1cc(C(=O)N2CC[C@@]3(C2)OCc2ccccc23)cs1 376049473 CEHDUXVBTDQPIH-KRWDZBQOSA-N 299.395 3.328 0 50 CGAA CCN(C[C@H]1CCCO1)C(=O)N[C@@H]1[C@@H](C)CCC[C@H]1C 241213430 KOSIBWFXOVEFRJ-BARDWOONSA-N 282.428 3.022 0 50 CGAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccc(Cl)nc1 241588050 OZFSNZJTFSPFIL-IKOXMDCHSA-N 290.794 3.290 0 50 CGAA O=C(Cc1ccncc1)NCc1cc2cc(Cl)ccc2[nH]1 221441002 CSWQATYLXOZBFH-UHFFFAOYSA-N 299.761 3.075 0 50 CGAA CC(C)n1cc(C=O)c2c(Br)ccnc21 140778617 SPPMNKQXQIEREU-UHFFFAOYSA-N 267.126 3.192 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239403300 RSMDIWAAJFIOIB-ZQDZILKHSA-N 299.370 3.019 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@@H](O)CNC1CCCC1)C2 230077155 BWWGWNBYWLQPPZ-SCNOPHJPSA-N 295.467 3.111 0 50 CGAA COC[C@]1(C)CCN(C(=O)Nc2ccc(C)c(C)c2)C1 296118119 HYSGEFVSVABJMY-MRXNPFEDSA-N 276.380 3.194 0 50 CGAA CO[C@H]1C[C@@H](CNC(=O)Nc2cccc(F)c2SC)C1 626605616 AUJBRBZCPBTKNF-AOOOYVTPSA-N 298.383 3.094 0 50 CGAA c1c(C2CCCCC2)noc1CN1CCc2nocc2C1 670462634 HKFUMPGDTBZPCC-UHFFFAOYSA-N 287.363 3.269 0 50 CGAA FC1CC2(C1)CC(c1nc([C@@H]3C[C@@H]4CC[C@H]3O4)no1)C2 1875294459 SKQAQYBEKSDIQM-ORKVQAESSA-N 278.327 3.100 0 50 CGAA CCn1c(S[C@H]2CC[C@@H](C)C2)nnc1-c1cnccn1 549373263 UXPKTAJNXKUHNL-MNOVXSKESA-N 289.408 3.036 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)N1CC[C@@H](C)C[C@@H]1C 170637386 YPHKBGLHQYZCGX-ZOBORPQBSA-N 252.402 3.395 0 50 CGAA Cc1cc(C(=O)N[C@@H]2CCCc3occc32)c(C)[nH]1 170605642 PSNWGHLCOZKLDY-CYBMUJFWSA-N 258.321 3.032 0 50 CGAA CCS[C@H]1CCC[C@@H]1NC(=O)Nc1ncccc1C 188325935 QDILCVVEOGPEEE-RYUDHWBXSA-N 279.409 3.186 0 50 CGAA CCCNC(=O)Nc1ccc(Br)c(C)c1 6726599 IEICHRRHEJAZKE-UHFFFAOYSA-N 271.158 3.289 0 50 CGAA Cc1nnc(N2CC[C@H](N3CCCCC3)C2)c2ccccc12 1506425887 SISPUPPCVMMQHG-HNNXBMFYSA-N 296.418 3.003 0 50 CGAA CC(C)c1nnc(NC(=O)/C=C/c2ccc(F)cc2)s1 131485 FMSZEMCLEURRKE-VMPITWQZSA-N 291.351 3.453 0 50 CGAA CNc1nnc(SCc2ncoc2C2CCC2)s1 1615587522 GVGYMIXQMWMHJL-UHFFFAOYSA-N 282.394 3.128 0 50 CGAA C[C@@H](NC(=O)c1cscn1)c1ccc2[nH]ccc2c1 1857702422 ASPJKTFRVZAZSF-SECBINFHSA-N 271.345 3.115 0 50 CGAA Oc1cncc(-c2noc([C@H]3CC[C@@H](C(F)(F)F)C3)n2)c1 1616036504 NMSLJNUTNHULTR-IONNQARKSA-N 299.252 3.283 0 50 CGAA O[C@H](CN1CCCCC1)C12CC3CC(CC(C3)C1)C2 5189648 ZVCDHPXELZRAFC-YYUOFMGYSA-N 263.425 3.050 0 50 CGAA O=C(C1CCN(C[C@H]2CC=CCC2)CC1)N1CCCCC1 5612867 BOOWEMCSPIGOIA-INIZCTEOSA-N 290.451 3.067 0 50 CGAA Cc1occc1C(=O)NC1C2CC3CC(C2)CC1C3 13331180 QLWGOBQFNDNCTA-UHFFFAOYSA-N 259.349 3.143 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)N(C)C1CCCCC1 14003570 ABAWEFFIBZGXHI-UHFFFAOYSA-N 288.391 3.440 0 50 CGAA COc1ccc(OC)c(CNCCc2ccccc2)c1 19720889 IAEIRIQVUSGNFI-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA Cc1[nH]c(=N)nc(-c2cnc3cc(F)ccc3c2)c1Cl 1875243112 QNTZXLNUUSIOCF-UHFFFAOYSA-N 288.713 3.205 0 50 CGAA CCc1cc(NCc2c(F)cccc2F)nc(C)n1 782148660 IAMKYOLSRCYPGV-UHFFFAOYSA-N 263.291 3.238 0 50 CGAA Cc1ccc([C@@](C)(O)CNCc2ccc3c(c2)CCCC3)o1 2325744467 MBERFEQXXBRFLI-IBGZPJMESA-N 299.414 3.464 0 50 CGAA O=C(Nc1cccnc1)[C@H](c1ccc(F)cc1)C1CC1 2325784481 LRFSXHIIJFDYLC-HNNXBMFYSA-N 270.307 3.353 0 50 CGAA CCOc1ccccc1[C@H]1CCC[C@@H]1NCCCCO 2325840914 XFUKTRDILGLHHH-ZBFHGGJFSA-N 277.408 3.084 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1 167545 RYOBZNHFTXTAEN-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA C[C@@H](Oc1c(Cl)cc(Cl)cc1Cl)C(=O)O 393969 HNDLJIIQWDVRRI-SCSAIBSYSA-N 269.511 3.499 0 50 CGAA CCC(=O)[C@H](CC)Cc1ccc(OC)c(OC)c1 393972 FEBVQZQVURVXSV-GFCCVEGCSA-N 250.338 3.252 0 50 CGAA COc1cc2c(C(=O)O)c(C)n(C)c2c2ccccc12 528895 TZOCKRBHBKYLEA-UHFFFAOYSA-N 269.300 3.347 0 50 CGAA FC(F)(F)[C@H]1C[C@H](c2ccco2)Nc2ccnn21 2766453 DUEZSRHEOIJEJQ-VXNVDRBHSA-N 257.215 3.136 0 50 CGAA CCn1c2ccccc2c2cc(NC(=O)COC)ccc21 2051801 ZUQZUNDGIIJRBZ-UHFFFAOYSA-N 282.343 3.399 0 50 CGAA Cc1nc(-c2cc(CN)cc(C(F)(F)F)c2)ccc1O 2356135233 VBQVZEDCKGAVFC-UHFFFAOYSA-N 282.265 3.240 0 50 CGAA O=C1C(=O)N(Cc2ccc(F)cc2Cl)c2ccccc21 2853414 TZRGYDMBTCQXTL-UHFFFAOYSA-N 289.693 3.209 0 50 CGAA CCC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1 4512064 KRCRRGPKEGMWHE-UHFFFAOYSA-N 295.294 3.170 0 50 CGAA O=C(Nc1c(F)cccc1F)c1ccccc1F 6703121 JLMQIBRYLMSVDA-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)Nc1cccc(C)c1 6703937 UDFJMWRTZVGOKG-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA Cc1ccc(O)c(NC(=O)c2sc3ncccc3c2N)c1 10011107 RQAKJVKWBRUHAH-UHFFFAOYSA-N 299.355 3.145 0 50 CGAA COc1ccc(CNC(=O)CCc2ccc(C)cc2)cc1 10434089 CHWLWVLKMKGJAV-UHFFFAOYSA-N 283.371 3.253 0 50 CGAA CCC(C)(C)c1nnc(NC(=O)NCc2ccco2)s1 55036620 DOIIWJLTUXZWDE-UHFFFAOYSA-N 294.380 3.140 0 50 CGAA CCCc1[nH]nc2c1[C@@H](c1cc(C)ccc1C)CC(=O)N2 67879054 RIRHCEUUKNCETC-CYBMUJFWSA-N 283.375 3.453 0 50 CGAA COCc1nnc(S)n1-c1cc(Cl)cc(Cl)c1 6397564 RVOBSPIDBPFPHA-UHFFFAOYSA-N 290.175 3.009 0 50 CGAA Cc1nsc(NC(=O)C(C)(C)C2CCCC2)n1 125274703 HRJKQPVPTXVPGN-UHFFFAOYSA-N 253.371 3.001 0 50 CGAA Cc1cc(Nc2ccc(Br)cc2F)nc(N)n1 72436896 SCEZVRZHQZZJDT-UHFFFAOYSA-N 297.131 3.012 0 50 CGAA COc1nc(-c2ccc(C)c3ncccc23)ncc1F 215364572 YZRICISKOQLNNA-UHFFFAOYSA-N 269.279 3.148 0 50 CGAA CCCCO[C@@H]1C[C@H](OC(=O)C[C@H]2CCCO2)C1(C)C 239527663 ATRQQDRQIVZHGN-MCIONIFRSA-N 284.396 3.083 0 50 CGAA Cc1ccc(C(C)(C)Nc2cc(C3CC(O)C3)ncn2)cc1 223375148 ZNLPWDWTTHTPOI-UHFFFAOYSA-N 297.402 3.371 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)o1)[C@H]1CCC[C@@H](O)C1 223403550 XVDHDYKCOZDCQU-LSDHHAIUSA-N 299.370 3.114 0 50 CGAA Cc1nc2ncc(-c3ccc(F)cc3C(F)(F)F)cn2n1 426668940 DFQPUHOWEZLBFT-UHFFFAOYSA-N 296.227 3.258 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)c2ccccc21 238106927 KSULTRKFBPQDTA-CHWSQXEVSA-N 291.347 3.214 0 50 CGAA COc1ccc(-c2cnc(Cl)nc2Cl)cc1 143113682 HIFPSJNJLGNUIS-UHFFFAOYSA-N 255.104 3.459 0 50 CGAA CN(Cc1ccoc1)C(=O)c1ccc2cccc(F)c2n1 92080489 ZLNGBPODAWYSHU-UHFFFAOYSA-N 284.290 3.239 0 50 CGAA CCn1ccnc1C1CCN(c2nc3ccccc3o2)CC1 91518861 PGOZQQKQCPAKFL-UHFFFAOYSA-N 296.374 3.428 0 50 CGAA Cc1cc(O)c(C(=O)N[C@@H](CC(C)C)c2cccnc2)cn1 299767400 GNIGRKPGGGXRKI-HNNXBMFYSA-N 299.374 3.008 0 50 CGAA CCCCn1nc(C)nc1-c1cc(C)nc2onc(C)c12 822888752 IVSDUMCHVKHWCM-UHFFFAOYSA-N 285.351 3.207 0 50 CGAA Cc1c(Br)cncc1-c1noc(C2CCC2)n1 725273513 IIJXLCHGHDQRAL-UHFFFAOYSA-N 294.152 3.470 0 50 CGAA CC(=O)c1cccc2ncc(Br)cc12 498047876 YXGYHHIXHGJGJY-UHFFFAOYSA-N 250.095 3.200 0 50 CGAA O=C(NC[C@H](c1ccccc1)N1CCCCC1)C1CC=CC1 584896217 LQSYGSAODYTTIF-GOSISDBHSA-N 298.430 3.296 0 50 CGAA O[C@H]1CCCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1 670448676 ZVHXEJMWROWQBE-NSHDSACASA-N 291.288 3.191 0 50 CGAA CC(C)N(C(=O)CS[C@@H]1CCO[C@H]1C)c1ccccc1 163570709 OJDONGOKTJPMKL-DZGCQCFKSA-N 293.432 3.339 0 50 CGAA C=CC(=O)N(Cc1cscc1F)CC1(F)CCC1 1875388709 MUCDZIKVRRIYSS-UHFFFAOYSA-N 271.332 3.294 0 50 CGAA Nc1cccc(-c2ccc(OCC(=O)O)c(Cl)c2)c1 1875329503 ZOPPVODOMYXVLB-UHFFFAOYSA-N 277.707 3.053 0 50 CGAA Cc1cc(CN2CCC[C@@H](c3ccc(F)c(F)c3)C2)n[nH]1 1329078561 NFGXZJPNHAVHFG-CYBMUJFWSA-N 291.345 3.376 0 50 CGAA COc1cc(F)c(NC(=O)Nc2ccc(O)cc2)cc1F 170600073 YJJHQIJMMYBHEV-UHFFFAOYSA-N 294.257 3.323 0 50 CGAA CC[C@@H](S[C@H](C)c1c(F)cccc1F)C(N)=O 170698187 OUTDJKXNVRKTJW-GMSGAONNSA-N 259.321 3.023 0 50 CGAA COc1ccc2c(c1NCc1noc(C3CC3)n1)CCC2 190458947 PFCAXLUPEUYUCS-UHFFFAOYSA-N 285.347 3.056 0 50 CGAA CCn1cnnc1CN1CCCC[C@@H]1CCc1ccccc1 1529168657 KCTILEKLSLNBHO-QGZVFWFLSA-N 298.434 3.285 0 50 CGAA O=C(NCc1cccc(Cl)c1)c1cccs1 1052394 ZSMIBFUVUWTHCA-UHFFFAOYSA-N 251.738 3.332 0 50 CGAA C[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cn2)C1 408437229 RIWUOJWGAPCAGC-SCZZXKLOSA-N 253.733 3.045 0 50 CGAA CC(=O)c1ccc(COc2ccc(C=O)cc2)cc1 613724 ZHUFHYOWJRIROJ-UHFFFAOYSA-N 254.285 3.281 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1nnc2ccccn12 1772810909 PFMNXBVYVDFCRI-UHFFFAOYSA-N 259.696 3.064 0 50 CGAA COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC 5998918 IHLSBQVBFDTNTC-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCC3 5127754 YEBWEMIJOWUBEM-UHFFFAOYSA-N 298.367 3.236 0 50 CGAA Cc1ccc(CNS(=O)(=O)c2cc(C)ccc2C)cc1 5698724 JMNNEYIWMONNPS-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA CC(C)(C)C1CCC(NC(=O)c2cccnc2)CC1 12381366 RUXSVAJCJXXAGU-UHFFFAOYSA-N 260.381 3.416 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2C)cc1C 13972008 DVKOQKXLJLBRPD-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA COc1ccc(C[C@@H]2C(=O)N(C)c3ccccc32)cc1OC 15017536 XCRKVRCRSUCKPC-AWEZNQCLSA-N 297.354 3.007 0 50 CGAA CCCN(CCC)S(=O)(=O)c1ccc(CC)cc1 453651 ZGGQUSXILHWNHM-UHFFFAOYSA-N 269.410 3.060 0 50 CGAA CC(C)(C)CC(C)(C)NC[C@H](O)COCc1ccccc1 2472007 HIAKGRDCKQVMNY-INIZCTEOSA-N 293.451 3.369 0 50 CGAA COc1ccc(NC(=O)OCc2ccccc2)cc1OC 4841451 OTVUMLGDDPHHAH-UHFFFAOYSA-N 287.315 3.453 0 50 CGAA CC[C@@]1(CCc2ccccc2)CCCN1C(=O)C[C@@H](C)N 1262045519 SHFQBMJIMYLQQL-QAPCUYQASA-N 288.435 3.128 0 50 CGAA C[C@H](c1ccccc1Cl)N(C)C(=O)[C@@H]1CCC[C@@H](N)C1 218909776 UZWUCKIEAYEOGT-JHJVBQTASA-N 294.826 3.377 0 50 CGAA C[C@@H]1CCc2c(sc3ncnc(N4CCCC4)c23)C1 84810 HNEJLQUWLBWLCQ-SNVBAGLBSA-N 273.405 3.416 0 50 CGAA CC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1 609983 SMHAGXXXYVQKGF-UHFFFAOYSA-N 286.306 3.350 0 50 CGAA Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)o1 1054754 SNNFWZMCVLZQNB-UHFFFAOYSA-N 263.724 3.214 0 50 CGAA CC(C)CCC[C@H](C)N(C)C(=O)CN1CCCCC1 2168166 MOKJCTAYBPCUOP-HNNXBMFYSA-N 268.445 3.146 0 50 CGAA O=C(CN1CCCCC1)Nc1ccccc1C(F)(F)F 2880999 MKKNDEVDYZLWCK-UHFFFAOYSA-N 286.297 3.130 0 50 CGAA CC(=O)NCCSCc1ccc(Cl)cc1Cl 2990015 GXHBSXKLEDBGRV-UHFFFAOYSA-N 278.204 3.363 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)NCc2ccccc2)c1 3607425 ADDINUHCMMUVGF-AWEZNQCLSA-N 269.344 3.079 0 50 CGAA O=C(Nc1ccncc1)C12CC3CC(CC(C3)C1)C2 3878968 SGMKDQHNZSXDEU-UHFFFAOYSA-N 256.349 3.237 0 50 CGAA O=C(Nc1ccn(Cc2ccccc2)n1)c1ccccc1 4840380 CSTXSHCPJGEVDX-UHFFFAOYSA-N 277.327 3.184 0 50 CGAA Cc1noc(C(=O)N2CCCc3ccccc32)c1Cl 6738115 GRHFXYKFJKQPQI-UHFFFAOYSA-N 276.723 3.229 0 50 CGAA CSc1ccc(CN(CC2CCC2)[C@H](C)CO)cc1 225471480 JHMSKIXAPINCRR-CYBMUJFWSA-N 279.449 3.391 0 50 CGAA COC[C@H](NCCc1cc(F)ccc1F)c1ccccc1 225634014 CIFFCWYMSNRFBM-KRWDZBQOSA-N 291.341 3.485 0 50 CGAA Cc1ccncc1NC(=O)[C@@H](C)Cc1ccccc1 112013721 NJNFNWNEMICKRG-ZDUSSCGKSA-N 254.333 3.207 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1cnc(CC)nc1 55341549 CTOSUEGAACZYGD-UHFFFAOYSA-N 287.363 3.075 0 50 CGAA CCS[C@@H]1CCC[C@@H]1NCCc1csc(C)n1 348479509 OUYAVRMXXGILGK-QWHCGFSZSA-N 270.467 3.258 0 50 CGAA C/C(=C\C(=O)N1CCCO[C@@H]2CCC[C@H]21)c1ccccc1 230182526 NZNGDNFFLOZPHM-UEWLMQCVSA-N 285.387 3.260 0 50 CGAA Cc1cc2nccc(-c3ccc(OC(F)F)cc3)n2n1 2785134 DPLHHAHJSLCJBR-UHFFFAOYSA-N 275.258 3.306 0 50 CGAA COc1ccc(OC)c(Br)c1Br 34402724 VKYGKMRHYONFBP-UHFFFAOYSA-N 295.958 3.229 0 50 CGAA c1ccc(-c2nc3nccc(-c4ccccc4)n3n2)cc1 71384973 SIIKYRXAINPAIG-UHFFFAOYSA-N 272.311 3.458 0 50 CGAA CC(C)[C@H](NC(=O)c1cccc(N(C)C)c1)c1cccnc1 219381520 WRFCITUYQSKHQQ-KRWDZBQOSA-N 297.402 3.275 0 50 CGAA Cc1cccnc1CN1CCOC[C@H]1c1ccc(F)cc1 336227836 DHHQLNKKGJKIFN-KRWDZBQOSA-N 286.350 3.103 0 50 CGAA CCn1ccnc1CN1CCCC[C@@H]1CCc1ccccn1 216126060 ITXZGDAFFIFNSM-QGZVFWFLSA-N 298.434 3.285 0 50 CGAA Cc1nnc(CN2CCC[C@@H]2C[C@H]2C[C@H]3CC[C@H]2C3)o1 245382293 IEKGYUUHDHQYFA-BYNSBNAKSA-N 275.396 3.169 0 50 CGAA C[C@H]1C[C@H](C)CCN1C(=O)N[C@@H]1CCCC[C@H]1C 242302068 YPHKBGLHQYZCGX-YIYPIFLZSA-N 252.402 3.395 0 50 CGAA COc1cccc([C@H]2C[C@H](Nc3cccc(C(=O)O)n3)C2)c1 263441327 XBUPFOHQVZGAPP-JOCQHMNTSA-N 298.342 3.147 0 50 CGAA COc1cccc(OC)c1-c1ccc2c(cnn2C)c1 426727549 VHRJQKMSLIHYEP-UHFFFAOYSA-N 268.316 3.258 0 50 CGAA CCCc1nc(C(=O)NCCCc2ccco2)cs1 91894034 IIQWVXGUQGRADN-UHFFFAOYSA-N 278.377 3.051 0 50 CGAA CCCc1occc1C(=O)N1CCC[C@](CO)(C(C)C)C1 294983673 ZKDPLGZHCGGOHL-KRWDZBQOSA-N 293.407 3.103 0 50 CGAA Cc1cc([C@H]2CCCCN2Cc2ccncc2C)no1 244794959 QXBZRCRYYRIFOA-MRXNPFEDSA-N 271.364 3.414 0 50 CGAA CC(C)c1cc(N2CCC[C@@H](c3cccnc3)C2)ncn1 585134579 ATUKSPZCUYDZNY-OAHLLOKOSA-N 282.391 3.379 0 50 CGAA C[C@H](O)CCCN[C@@H]1CCCCC1=C(Cl)Cl 1875273803 LFCWGQDZMNGLCY-GXSJLCMTSA-N 266.212 3.369 0 50 CGAA CO[C@@H](C)C(=O)Nc1cccc(-c2ccc(C)cc2)n1 886983245 RCGLXZRZOYKXMW-LBPRGKRZSA-N 270.332 3.030 0 50 CGAA c1cnc2[nH]cc(-c3csc([C@H]4CCCNC4)n3)c2c1 887275506 HYZGAJPIRRKKGT-JTQLQIEISA-N 284.388 3.153 0 50 CGAA O=C(O)CCNC[C@H](Cc1ccccc1)c1ccccc1 1776004614 VGIAZYCQZHSKOW-KRWDZBQOSA-N 283.371 3.077 0 50 CGAA CN(CCc1ccccn1)Cc1ccc(Cl)cc1 19607172 SQHWKRORNZPNBZ-UHFFFAOYSA-N 260.768 3.410 0 50 CGAA CC[C@@H]1CCCCN1C(=O)c1cccc(F)c1F 465438 SUAYBLARCIKYJL-SNVBAGLBSA-N 253.292 3.370 0 50 CGAA Cc1ccc2ncc(CNc3nnc(C(F)F)s3)n2c1 170595143 OUVRBUPFSPEIAQ-UHFFFAOYSA-N 295.318 3.044 0 50 CGAA C[C@H](c1ccc(F)c(F)c1)N(C)Cc1occc1C(=O)O 583699056 ZNEMYXATZBPRJT-SECBINFHSA-N 295.285 3.449 0 50 CGAA c1ccc2c(CN3CCC[C@@H]4CCC[C@@H]43)n[nH]c2c1 678213183 OEBFKFNRQUIDJU-LRDDRELGSA-N 255.365 3.327 0 50 CGAA CC[C@@H](C)Cc1nc(Cc2cccc(OC)c2)no1 585084022 DOYFCJFLQAIBCO-LLVKDONJSA-N 260.337 3.258 0 50 CGAA CCSCCNc1ccc2oc(CO)cc2c1 585116567 BDEIWGGJGDCZIE-UHFFFAOYSA-N 251.351 3.090 0 50 CGAA CCCC[C@@H](C(=O)O)N(C)Cc1cc2cc(F)ccc2[nH]1 1529102119 XDAJHQNPVOSEHF-HNNXBMFYSA-N 292.354 3.382 0 50 CGAA COC(=O)c1sccc1NC(=O)c1cc(C)cc(C)c1 1052219 NXNYWGLEJNPIPX-UHFFFAOYSA-N 289.356 3.404 0 50 CGAA C[C@H]1Cc2cc(-n3ccnc3-c3cnsc3)ccc2O1 1772805523 MSLHEQCQHYCTAZ-JTQLQIEISA-N 283.356 3.319 0 50 CGAA Cc1cc(-c2nccn2-c2ccc3c(c2)nnn3C)oc1C 1772806915 MECCENNOCQWYDF-UHFFFAOYSA-N 293.330 3.031 0 50 CGAA Cc1nc(N(C)Cc2c(C)noc2C)c2ccsc2n1 1772705627 OPXSWVRQJODSOZ-UHFFFAOYSA-N 288.376 3.241 0 50 CGAA Cc1nc(N2C[C@H]3CC=CC[C@H]3C2)c2ccsc2n1 1772702791 UNEIVNXNKYUGKR-TXEJJXNPSA-N 271.389 3.402 0 50 CGAA CC(C)Cc1nnc2sc(-c3ccccc3F)nn12 11278519 RPHMIQLHQMAEQF-UHFFFAOYSA-N 276.340 3.190 0 50 CGAA O=C(NCc1ccccn1)c1ccc2nc(C3CC3)oc2c1 12449336 DWXKHNYEXOTQCG-UHFFFAOYSA-N 293.326 3.030 0 50 CGAA Cc1nc(-c2ccncc2)ncc1[C@H](C)NC1CCC1 12706648 FGYYILWSQWFIAB-NSHDSACASA-N 268.364 3.050 0 50 CGAA O=C(CN1CCCCCC1)Nc1cccc(Cl)c1 13058454 GXJWWHBCLZYWLG-UHFFFAOYSA-N 266.772 3.155 0 50 CGAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1 13947571 ZHKODDIDGSNRFX-LBPRGKRZSA-N 290.388 3.396 0 50 CGAA Oc1cccc(-c2nc3c(cnn3C3CCCC3)[nH]2)c1 19788609 FEJNZYNJMSNGMN-UHFFFAOYSA-N 268.320 3.247 0 50 CGAA Cc1onc(-c2ccc(F)c(Cl)c2)c1C(=O)O 164525701 UZNVUVJHDOLWBQ-UHFFFAOYSA-N 255.632 3.141 0 50 CGAA CC[C@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1 670433911 ZOPVDYUIKIVFLA-JTQLQIEISA-N 258.287 3.332 0 50 CGAA CC[C@H]1COCc2nnc(-c3cccc(Cl)c3)n21 2100539677 TVSUBZFWXXUIBR-NSHDSACASA-N 263.728 3.080 0 50 CGAA O=C(Nc1snc2ncccc12)C1CC[C@H]2C[C@@H]2CC1 2325767648 KUVCQPAAYHQGSI-QWRGUYRKSA-N 287.388 3.456 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)NC1CCCCCC1 30631 RCKJBDFHFCHMEO-CYBMUJFWSA-N 261.365 3.293 0 50 CGAA Cc1ccc(-n2nc(C)c3c(C)cc(=O)oc32)cc1C 71293 ZGMXEAIVEMWICS-UHFFFAOYSA-N 268.316 3.212 0 50 CGAA Cc1cccc(Cn2c([C@H](C)O)nc3ccccc32)c1 104944 LGMRTDDVDMYGIO-ZDUSSCGKSA-N 266.344 3.446 0 50 CGAA O=C(NC(=S)Nc1ccccc1F)c1ccccc1F 361229 DONCHLOSNOHWOF-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA CCSc1nnc(NC(=O)c2ccc(C)cc2)s1 438036 FXBZGRAJYQNAFJ-UHFFFAOYSA-N 279.390 3.211 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2ccccc2)c1C 439993 GMQCSFVUKKNJEV-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 472230 HVVBOELKUWLKDD-UHFFFAOYSA-N 279.336 3.189 0 50 CGAA CCOc1ccccc1NC(=O)NCc1cccs1 610490 WVGDGWQKTMXHPQ-UHFFFAOYSA-N 276.361 3.469 0 50 CGAA CCCOc1ccc(C(=O)Nc2cc(C)on2)cc1 2751593 UWWFYXCTXIVCKL-UHFFFAOYSA-N 260.293 3.024 0 50 CGAA COc1ccc(Br)cc1CNC1CCCC1 4031032 KBSIDOFHGNVUBC-UHFFFAOYSA-N 284.197 3.490 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O 4363046 BKDKXNATKWPCJX-RISCZKNCSA-N 285.343 3.102 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nccs1 4603724 UDBIUWFXXGKZSG-QMMMGPOBSA-N 282.752 3.203 0 50 CGAA CC(C)(C)C1CCC(OC[C@H](O)CN2CCCC2)CC1 6493028 FJNAGZZHYAYLCT-HWOWSKLDSA-N 283.456 3.065 0 50 CGAA O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(F)cc1F 6698913 LXONPBQHDWJKCY-UHFFFAOYSA-N 292.241 3.307 0 50 CGAA COC(=O)c1cccc(COc2ccc(NC(C)=O)cc2)c1 6701896 QMLNYKMBSXVZPJ-UHFFFAOYSA-N 299.326 3.011 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1 6726814 IKROENOXXUZAIH-SNVBAGLBSA-N 272.348 3.345 0 50 CGAA COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C)c1 6742482 NEXRKNUCOVWCRT-BXUZGUMPSA-N 262.353 3.395 0 50 CGAA CCCO[C@H]1CCCN(Cc2ccc3c(c2)CCO3)CC1 111232633 NHVUFCUIBKTOGY-KRWDZBQOSA-N 289.419 3.403 0 50 CGAA CSc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 10286738 RJPZHDHZPJCMLB-UHFFFAOYSA-N 293.413 3.234 0 50 CGAA Cc1nc(-c2ccccc2)nc2[nH]c(C(C)C)cc(=O)c12 8670348 IAFCKUOZVRQDJL-UHFFFAOYSA-N 279.343 3.417 0 50 CGAA N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 113904613 MECDCHFRZHLREI-PMACEKPBSA-N 292.426 3.240 0 50 CGAA Cc1cccc(CN2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c1 100642015 HTTKOPRCEBLRIR-YSIASYRMSA-N 296.458 3.325 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)NC(=O)c2ccccc2C)c1 20276225 DQGVTRSJXKXBJB-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA O=C(CSc1ccccc1C(=O)O)Nc1ccccc1 54359 IERXIXDZRRSURT-UHFFFAOYSA-N 287.340 3.116 0 50 CGAA CCOc1ccccc1OCc1ccc(C(=O)OC)o1 2537050 VUQFAIFRBTVNLW-UHFFFAOYSA-N 276.288 3.044 0 50 CGAA Cc1ncsc1CCN(C)C(=O)CCc1cccs1 215064593 YVLKPUYYNCUVQV-UHFFFAOYSA-N 294.445 3.147 0 50 CGAA CCc1onc(C)c1[C@H]1CCCN1C(=O)c1ccco1 35255613 GIMWLSQZPWBIHS-LLVKDONJSA-N 274.320 3.116 0 50 CGAA CC1(C)C[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 131526886 PJVKBBDYDGCKSW-CQSZACIVSA-N 292.810 3.035 0 50 CGAA CCOCCN1CCCC[C@H]1c1cccc(F)c1 72137258 MASMKHSAPMVZOE-HNNXBMFYSA-N 251.345 3.389 0 50 CGAA COCCCN1CCCC[C@@H]1c1ccc(F)cc1 72167244 KFWMHQYBQSXJBC-OAHLLOKOSA-N 251.345 3.389 0 50 CGAA CC1(C(=O)N2CCC[C@H](Cc3ccccc3)C2)CC1 335746570 OYVIEGJFHLTECC-OAHLLOKOSA-N 257.377 3.268 0 50 CGAA Cc1ncsc1CCC(=O)N(C)[C@H](C)c1cncs1 82134359 SNZPADOIHRZQJF-SNVBAGLBSA-N 295.433 3.060 0 50 CGAA CCc1ncc(CN(C)[C@@H](C)Cc2ccccc2OC)cn1 223151288 KKRGAMUGHUIJLE-AWEZNQCLSA-N 299.418 3.111 0 50 CGAA O=C(NCc1ccc(O)c2ncccc12)C1CC2(CCC2)C1 616019244 AGWCPIMJACXDBT-UHFFFAOYSA-N 296.370 3.137 0 50 CGAA CCc1ccc(CN2CCC[C@](CO)(CC3CC3)C2)nc1 91707922 SGTKQPTXLJNCPC-SFHVURJKSA-N 288.435 3.019 0 50 CGAA CC(=O)SCc1cccc(I)c1 238129923 YUMJFQFULGRHSM-UHFFFAOYSA-N 292.141 3.071 0 50 CGAA Cc1ccc(C2(Nc3ncc(F)c(N(C)C)n3)CC2)cc1 95391155 RGNSWFBAVLWAPC-UHFFFAOYSA-N 286.354 3.091 0 50 CGAA O=C(c1ccccn1)[C@H]1CCCN(CCCc2ccco2)C1 244724683 MYODXEKYWBRGQD-HNNXBMFYSA-N 298.386 3.202 0 50 CGAA CCCOc1ccccc1OCCNCCC(C)C 53568021 AHAUDCWAIVCUTF-UHFFFAOYSA-N 265.397 3.490 0 50 CGAA Cc1cnccc1C(=O)N1CC[C@@H](C2CCCCC2)C1 584902847 WYQIKERZFHZDCC-OAHLLOKOSA-N 272.392 3.432 0 50 CGAA OC[C@@H]1CCC[C@H]1N[C@@H]1CCSc2ccc(F)cc21 685939664 BASBTHJSDCVHTO-ZLKJLUDKSA-N 281.396 3.113 0 50 CGAA Cc1ccc([C@]23C[C@H]2CN(C[C@H]2CC(C4CC4)=NO2)C3)cc1 1875393446 FRKUALINHCJBGO-YQVWRLOYSA-N 296.414 3.123 0 50 CGAA CCN(C[C@@H]1CCCN1CC)C(=O)CCC1CCCC1 170599150 ZPNDNUKMGPIWRD-INIZCTEOSA-N 280.456 3.290 0 50 CGAA COC(=O)[C@]12CCC[C@H]1CN(C[C@@H](C)c1ccccc1)C2 170593900 ARRYKCXAWJBUCF-HFTRVMKXSA-N 287.403 3.065 0 50 CGAA CSCc1cccnc1C(=O)N1CCCC2(CC1)CC2 600769734 YXWJKJIVYXGSPH-UHFFFAOYSA-N 290.432 3.351 0 50 CGAA Cc1cc(-c2ccccc2OCCN(C)C)ccc1O 1242119456 QCZDUKOWSCRMOZ-UHFFFAOYSA-N 271.360 3.308 0 50 CGAA O=C(CCOCc1ccccc1)OCc1ccccc1 1720106 TYHIDBILVGODSA-UHFFFAOYSA-N 270.328 3.337 0 50 CGAA N[C@H](CNc1ccnc2cc(Cl)ccc12)C1CC1 113502382 HIKBEWLDAYSZBI-GFCCVEGCSA-N 261.756 3.037 0 50 CGAA Cc1cc(OC[C@@H](O)CN[C@@H](C)CC2CC2)ccc1Cl 20388362 DTVSXZBIZMYVOZ-JSGCOSHPSA-N 297.826 3.166 0 50 CGAA C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1 12383330 ZUPFQJNIYAPVDS-QPUJVOFHSA-N 288.174 3.291 0 50 CGAA Cc1ccc(OCCOc2cccc(C=O)c2)cc1 3002325 UDAWFPQVVJPAPN-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA O=C(CCc1cncs1)O[C@H]1CCc2cc(F)ccc21 1126864671 WYZPOWJJNSTBAE-AWEZNQCLSA-N 291.347 3.446 0 50 CGAA Cc1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1 251465267 IPYSCUISSQMNSR-PMPSAXMXSA-N 273.376 3.213 0 50 CGAA O=C1NCCc2c1ccc(-c1cnc3ccccc3c1)c2F 2325776995 WQYHRMRDUJWQET-UHFFFAOYSA-N 292.313 3.327 0 50 CGAA COc1ccc2c(c1)C(=O)C[C@@H](c1ccccc1)O2 57954 YURQMHCZHLMHIB-INIZCTEOSA-N 254.285 3.402 0 50 CGAA biogenic,in-vitro O=C(NC1=NCCS1)C(c1ccccc1)c1ccccc1 300682 HFJURBXDGPYHQY-UHFFFAOYSA-N 296.395 3.038 0 50 CGAA O=C(c1cccc(F)c1)N1CCc2ccccc2C1 303934 LDEPDZBXOLOSQR-UHFFFAOYSA-N 255.292 3.024 0 50 CGAA Cc1ccc(-n2c(S)nnc2-c2ccco2)cc1 379023 LNAPTKKFFQVWLE-UHFFFAOYSA-N 257.318 3.124 0 50 CGAA C[C@@H]1CCCN(C(=O)Cc2ccc(Br)cc2)C1 444314 FYNZUHNAPRBVAX-LLVKDONJSA-N 296.208 3.250 0 50 CGAA S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1 555708 BNYFLVZOPYNPKK-UHFFFAOYSA-N 274.433 3.448 0 50 CGAA aggregator CCCCNC(=O)c1c(C)cc(Cl)nc1Cl 2054184 RBABPIUTTZQPQC-UHFFFAOYSA-N 261.152 3.227 0 50 CGAA Brc1ccc(CNc2ccccn2)cc1 3160660 MBJGVIVWYUXRQP-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA COc1nccn2c(-c3ccc(F)c4cccnc34)cnc12 2356153025 NUHLGOLJYHDVET-UHFFFAOYSA-N 294.289 3.092 0 50 CGAA CCC[C@@H](C)NC(=O)CSc1ccc(C)cc1 2851485 SURAGGFURMUXNF-GFCCVEGCSA-N 251.395 3.392 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1 4740596 WFTAPDAAPFCASI-GFCCVEGCSA-N 274.364 3.050 0 50 CGAA CCCN1CCC(NC(=O)Nc2cc(C)cc(C)c2)CC1 6700384 IZXHARSXNLSLIM-UHFFFAOYSA-N 289.423 3.299 0 50 CGAA Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1ccco1 6702815 REYJYRJEUXMWBB-UHFFFAOYSA-N 298.342 3.076 0 50 CGAA Oc1ccc(CCNCc2cc(F)cc3cccnc23)cc1 343757503 GCERJPFNNYEGNL-UHFFFAOYSA-N 296.345 3.412 0 50 CGAA Clc1ccc(OCc2n[nH]c3ncccc23)cc1 59043887 SXSBOHZYGLHDDT-UHFFFAOYSA-N 259.696 3.190 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2cccc(C)c2)cc1 28580323 ABWGGIVTDIQCIL-UHFFFAOYSA-N 275.373 3.129 0 50 CGAA Cc1ccc(C)c([C@H]2SCC(=O)Nc3[nH]nc(C)c32)c1 20898777 RTOHENPGGSVXFM-CQSZACIVSA-N 287.388 3.110 0 50 CGAA CC(=O)Nc1ccc(CN(C)[C@@H](C)Cc2ccccn2)cc1 65370612 RCIZCODCTRYLOG-AWEZNQCLSA-N 297.402 3.103 0 50 CGAA O=C(O)Cn1ccc2cc(OCc3ccccc3)ccc21 31775965 UBNHOGJXPXHSPR-UHFFFAOYSA-N 281.311 3.305 0 50 CGAA Cc1nc(N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)c2cc[nH]c2n1 328834583 LYVBVPWVFIRELD-BNOWGMLFSA-N 298.390 3.026 0 50 CGAA Cc1ccc(Nc2ccc(NC(=O)c3ccco3)cc2)nn1 35597948 FUXIYFFHISSMEP-UHFFFAOYSA-N 294.314 3.374 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1ccnc(C(C)C)n1 71747116 XCRPCPSAHXCFQH-CYBMUJFWSA-N 273.380 3.171 0 50 CGAA CC(C)NC1CCN(C(=O)N[C@H]2CCCCC2(C)C)CC1 156855562 BYOPGSNWODHTLA-HNNXBMFYSA-N 295.471 3.127 0 50 CGAA CC(C)C[S@](=O)c1ccc(Br)cc1 74937763 MFIPWMVLNBEELT-CYBMUJFWSA-N 261.184 3.213 0 50 CGAA C[C@H](C(=O)O)C(=O)N1CCCC[C@H]1c1cccc(Cl)c1 263545505 GOPKLKMSQLMGIB-GWCFXTLKSA-N 295.766 3.114 0 50 CGAA Cc1csc(NC(=O)c2csc(NCC(C)C)n2)n1 40287348 FPPASSOVKJFKGG-UHFFFAOYSA-N 296.421 3.228 0 50 CGAA CN(C)CCOc1ccccc1-c1ccc2c(c1)OCCO2 426415448 PFIRXSJAQUKLOP-UHFFFAOYSA-N 299.370 3.065 0 50 CGAA COc1ccc(C)cc1-c1ncccc1C(=O)N1CCCC1 97785371 MEKROAJQZDSKJD-UHFFFAOYSA-N 296.370 3.302 0 50 CGAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239439364 ZUUSYRZZBLDQTB-DUBDDPSESA-N 289.762 3.184 0 50 CGAA Cc1ccnn1-c1ccccc1NCc1nc(C2CC2)no1 181904344 RXDGHODIRXEPDQ-UHFFFAOYSA-N 295.346 3.053 0 50 CGAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(C(F)(F)F)cc1 822468662 JOYCNFBWUJBJSY-DOMZBBRYSA-N 298.352 3.374 0 50 CGAA N#C[C@H](C=O)c1ccc(OCc2ccccc2)cc1 149337005 UUUFRPWSPYFXPB-OAHLLOKOSA-N 251.285 3.072 0 50 CGAA O=C(NC[C@H]1CCS1)Nc1ccc(C(F)(F)F)cc1 1875269962 KNUHJNOOBYYLSJ-SNVBAGLBSA-N 290.310 3.332 0 50 CGAA CC1(C)C[C@]1(CNCc1cccnc1N)c1ccccc1 952967036 YPSLSGKBOZYEAJ-SFHVURJKSA-N 281.403 3.121 0 50 CGAA C[C@H]1C[C@@H](CCNC(=O)c2ccc(F)cc2Cl)CCO1 273625312 WHUFXMFPSYQAOY-QWRGUYRKSA-N 299.773 3.414 0 50 CGAA CC[S@](=O)[C@@H]1CCC[C@@H](NC2CCCCCC2)C1 222113920 STYHYTLKJRDBJI-RKVPGOIHSA-N 271.470 3.379 0 50 CGAA CC(C)COc1cccc(CN2CCO[C@H](C(F)F)C2)c1 585080694 KIMBUMAOPURPRH-HNNXBMFYSA-N 299.361 3.187 0 50 CGAA Cc1cc(C)n2c(CN3CCc4cccc(F)c43)cnc2n1 564326055 QWXDVWAWZZMOQU-UHFFFAOYSA-N 296.349 3.048 0 50 CGAA COc1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1 271962 BDTOUSOWTHGNCT-DHZHZOJOSA-N 279.339 3.298 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(C)cc3)C[C@@H]21 1704338229 PMLFTFYXCBRBME-FGTMMUONSA-N 273.420 3.368 0 50 CGAA O=C(c1cc(O)ccc1F)N1CC[C@H]1c1ccc(F)cc1 1772704884 ISJGMVSJNLAEAX-HNNXBMFYSA-N 289.281 3.258 0 50 CGAA CC[C@@H](NC(=O)c1ccc(F)c(O)c1)c1ccc(C)cn1 1772702531 HEZDBZUVFOMOHP-CYBMUJFWSA-N 288.322 3.116 0 50 CGAA CC(C)(C)c1cc(NC(=O)Cc2ccc(F)cc2)no1 12381595 WJCZRBWKECLAAT-UHFFFAOYSA-N 276.311 3.292 0 50 CGAA Cc1cccc(C)c1OC[C@H](O)CN[C@H](C)c1ccccc1 5559752 INACUIBQMCMRKE-SJLPKXTDSA-N 299.414 3.394 0 50 CGAA Cc1ccc(-n2nnc(C(=O)O)c2-c2cccc(C)c2)cc1 11730473 QKIAUOKCOHLIFX-UHFFFAOYSA-N 293.326 3.249 0 50 CGAA Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(F)cc2F)s1 13330269 CLCSDNKMHICWMC-MRVPVSSYSA-N 298.314 3.136 0 50 CGAA Cc1ccccc1-c1c[nH]c([C@@H]2CC(=O)N(C(C)(C)C)C2)n1 19792281 ZDMCURYSRRBQIX-CYBMUJFWSA-N 297.402 3.500 0 50 CGAA COc1ccc(OC)c(/C=C2/SC(=S)N=C2O)c1 2536871 WEDXIWUKUHJGIR-UXBLZVDNSA-N 281.358 3.033 0 50 CGAA C[C@H](CC(=O)NC1CC=CC1)Cc1cccc(F)c1 154478002 ACWVYBARILJNOJ-LBPRGKRZSA-N 261.340 3.229 0 50 CGAA C[C@@H]1Cc2cccc(CNC(=O)OC(C)(C)C)c2N1 1857783044 KVPZJIJMVNRFLX-SNVBAGLBSA-N 262.353 3.068 0 50 CGAA C[C@H](NC=O)c1nc2ccccc2n1[C@@H](C)c1ccccc1 4809840 ZGGBCSNJQAJQGI-KBPBESRZSA-N 293.370 3.453 0 50 CGAA Cc1ccc(O)cc1C(=O)Nc1cc(-c2ccccc2)[nH]n1 1469548572 JBGFEACVXAPSCA-UHFFFAOYSA-N 293.326 3.343 0 50 CGAA COc1cccc(NC(=O)COc2cc(C)ccc2C)c1 317943 GNVJALJVJDHXCD-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA COC(=O)c1ccc(OCc2ccccc2)c(OC)c1 394805 FPGZHXRPIFVQOL-UHFFFAOYSA-N 272.300 3.061 0 50 CGAA CC(C)COC(=O)Nc1nnc(Cc2cccs2)s1 620237 QCVRUBIQSXFWEH-UHFFFAOYSA-N 297.405 3.395 0 50 CGAA Fc1ccc(Br)c(Br)c1 1841288 RNTGKISRXVFIIP-UHFFFAOYSA-N 253.896 3.351 0 50 CGAA in-vitro c1ccc(-c2nc3sc4c(c3c3nncn23)CCC4)cc1 2862300 LFBVRPKBQSRXSX-UHFFFAOYSA-N 292.367 3.495 0 50 CGAA CCOc1ccc(C2=CC(=O)[C@H](CCC(=O)O)CC2)cc1 4645125 KEOCLAGJBWIENK-ZDUSSCGKSA-N 288.343 3.313 0 50 CGAA C[C@H](O)CNCc1ccc(-c2ccc(Cl)cc2)o1 4942880 YYNQZAXMBRDIRJ-JTQLQIEISA-N 265.740 3.070 0 50 CGAA O=Cc1ccc(Oc2ncnc3ccccc23)cc1 6230035 ITHFSHZEPHTTKC-UHFFFAOYSA-N 250.257 3.235 0 50 CGAA Cc1cc(C)nc(NC(=O)Cc2ccccc2C)c1 6714943 YSQVBOALXKBFFU-UHFFFAOYSA-N 254.333 3.188 0 50 CGAA CC(C)(C)c1nc2ccccn2c1Br 6740839 IPHJVOCATFFPSZ-UHFFFAOYSA-N 253.143 3.394 0 50 CGAA COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C 9140065 CDACPPIVPGURQN-UHFFFAOYSA-N 299.326 3.027 0 50 CGAA c1ccc(CCc2nnc3sc(-c4ccco4)nn23)cc1 9486006 RPRPZLSULBZPDC-UHFFFAOYSA-N 296.355 3.231 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 102662535 CWOOBLTUGHIOGR-HOSILWTGSA-N 273.376 3.067 0 50 CGAA Oc1cc(-c2ccccc2)nn1-c1nc2ccccc2[nH]1 100125514 GNAKOHZOCQHVOC-UHFFFAOYSA-N 276.299 3.121 0 50 CGAA CCC(=O)Nc1cccc(C(=O)NC2CCCCC2)c1 10279271 XFFKPXZUCKTKRE-UHFFFAOYSA-N 274.364 3.098 0 50 CGAA COc1nc2ccccc2cc1-c1nc(C)ncc1C 67696667 BFWHETJFMWBBPQ-UHFFFAOYSA-N 265.316 3.317 0 50 CGAA CCc1nccn1CCCNC/C=C/c1ccc(OC)cc1 1506428957 RTZYUPRTCJGTIH-GQCTYLIASA-N 299.418 3.147 0 50 CGAA Cc1csc2c(N3CCC[C@H](c4ccn[nH]4)C3)ncnc12 67856371 ARYJOJXEKWSXMH-NSHDSACASA-N 299.403 3.107 0 50 CGAA COc1ccccc1CNC(=O)Cc1cccc(Cl)c1 67788767 PARTXMYTYVNYFS-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA O=C(COc1ccccc1F)Nc1ccc2c(c1)CCC2 484285 CQXGEWYHISNPLX-UHFFFAOYSA-N 285.318 3.332 0 50 CGAA CC(C)(C)NC[C@@H](O)[C@H]1CCc2cc3ccccc3nc21 71771784 AERLBXXSNSSCBZ-GDBMZVCRSA-N 284.403 3.014 0 50 CGAA c1csc(CC[C@@H]2CCCCN2Cc2ncc[nH]2)c1 77459909 HJBJCFGQDRVLDB-ZDUSSCGKSA-N 275.421 3.459 0 50 CGAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1C[C@H]2C=C[C@H]1C2 123731266 AUXNVKUIWMBGEY-HEHGZKQESA-N 279.343 3.023 0 50 CGAA Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1 125914191 DFLYQEDTYJXQAY-UHFFFAOYSA-N 289.404 3.223 0 50 CGAA CCCN(C(=O)c1ncoc1C)C1Cc2ccccc2C1 215869300 VJBSDQFFCRPCTK-UHFFFAOYSA-N 284.359 3.003 0 50 CGAA Cc1cnc(C(=O)N[C@@H](C)c2ccc(OC(C)C)cc2)o1 494292715 IQVYIFFFRKMTTE-LBPRGKRZSA-N 288.347 3.261 0 50 CGAA Cc1c(Cl)cccc1-c1cc(Cl)nc(N)n1 223253163 XOXSTBMUUZLQPT-UHFFFAOYSA-N 254.120 3.341 0 50 CGAA CN(CCc1cn[nH]c1)Cc1csc2ccccc12 289529550 GMXNQOORQNYEQS-UHFFFAOYSA-N 271.389 3.299 0 50 CGAA CCCn1cc(Br)c(C(F)(F)F)n1 95495577 LKTVRIMIISMVIO-UHFFFAOYSA-N 257.053 3.074 0 50 CGAA CCC1(NC(=O)c2ccc(-c3nc(C)no3)cc2)CCC1 178582381 KPGCIBHDUBAOBM-UHFFFAOYSA-N 285.347 3.108 0 50 CGAA C[C@H](NC(=O)c1c[nH]c(=O)c2ccccc12)C1=CCCCC1 97547827 QIXDLMPTFLNLAK-LBPRGKRZSA-N 296.370 3.147 0 50 CGAA Cc1ccc(NC(=O)N2CCCC[C@@H]2CO)cc1C(C)C 95524730 UOUFPSLEDPQANK-OAHLLOKOSA-N 290.407 3.497 0 50 CGAA OCC[C@@H]1CCCN1Cc1cccc(OC2CCCC2)c1 97743390 AABQBUNFYDJPBT-INIZCTEOSA-N 289.419 3.355 0 50 CGAA C[C@H](CN(C)CCc1ccccc1)c1nccs1 183929751 HXBVZNIIMLVTCN-CYBMUJFWSA-N 260.406 3.421 0 50 CGAA CC(C)[C@@H](C(=O)Nc1ccc(Cl)nc1)n1cccc1 575443101 GZGIUNJRFIXYRL-ZDUSSCGKSA-N 277.755 3.372 0 50 CGAA CC(=O)Nc1cccc(Cl)c1OC(F)(F)F 498050235 GVMHCEBEBZOZMB-UHFFFAOYSA-N 253.607 3.197 0 50 CGAA Cc1cccc(OC2CN([C@H](C)CCn3ccnc3C)C2)c1 670471855 SMHHDMOJFDTKKP-OAHLLOKOSA-N 299.418 3.042 0 50 CGAA C[C@H](C(=O)N1CCC[C@H](C)[C@@H]1C)c1cccc(O)c1 685943565 WHKONQAQDYYTSM-AVGNSLFASA-N 261.365 3.143 0 50 CGAA COc1cc(Cl)ccc1-c1cncc(C(=O)O)c1 65348506 VDALUAWIKNTZFC-UHFFFAOYSA-N 263.680 3.109 0 50 CGAA in-vitro COCC1(COC)c2ccccc2-c2ccccc21 67176170 ZWINORFLMHROGF-UHFFFAOYSA-N 254.329 3.246 0 50 CGAA in-vitro C=CC(=O)N1CCCCC[C@@H]1C[C@@H](O)c1ccccc1 1875375219 VMRSBMSNEWFTDE-HZPDHXFCSA-N 273.376 3.067 0 50 CGAA CCCC[C@@H](NCc1ccc(CO)o1)c1cccnc1 952984458 VZBZTZKHMPTDTA-MRXNPFEDSA-N 274.364 3.188 0 50 CGAA O=C(Nc1ccccc1C1OCCO1)OCc1ccccc1 90636178 IVRCAMLNDOLSKF-UHFFFAOYSA-N 299.326 3.481 0 50 CGAA in-vitro Cc1ccc2c(CCNc3ncc(F)cn3)c[nH]c2c1 301808145 ZBKZYBMIBDVYOY-UHFFFAOYSA-N 270.311 3.060 0 50 CGAA N=C(N)c1ccc(-c2cccnc2)cc1C(F)(F)F 408525965 FGDMVHRWJQQBEW-UHFFFAOYSA-N 265.238 3.051 0 50 CGAA CC1(C)CN(CCOC2CCC2)[C@@H]1c1ccncc1 664829629 ONJCKEACAMRKEK-OAHLLOKOSA-N 260.381 3.034 0 50 CGAA O=C(O)C1(c2ccc(Br)cc2)CCCC1 4705019 UALMMAIHRMKFCW-UHFFFAOYSA-N 269.138 3.346 0 50 CGAA in-vitro Cc1cccc(C)c1OCC(=O)Nc1ccccc1O 5061607 AJCDECIGISGXAR-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1ccc(C(=O)Nc2cccc(C(=O)NC(C)C)c2)cc1 12138371 JZSBUCQSYOHYNI-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2cc(C)oc2C)c1 12976356 LEYJZSZWXPOJAP-UHFFFAOYSA-N 287.315 3.244 0 50 CGAA O=C(C1=CCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1 14960001 MJVLRXXVGJAHCC-INIZCTEOSA-N 288.366 3.339 0 50 CGAA C[C@@H](NCc1ccc(F)cc1)[C@H](O)c1ccccc1 20419053 CEIMNJLAYFXAQO-WBMJQRKESA-N 259.324 3.037 0 50 CGAA Cc1ccc(CCCCC(=O)N2CC[C@@H](N)C[C@H]2C)cc1 237382036 DDAIMYNJNFXIFV-NVXWUHKLSA-N 288.435 3.046 0 50 CGAA OCCc1ccc(NCc2ccc(-n3ccnc3)cc2)cc1 129878941 IVFWGQAJTPMMIO-UHFFFAOYSA-N 293.370 3.019 0 50 CGAA COc1cc(CN2CCCC[C@H]2C(=O)O)cc2ccccc12 263403463 IXORGLSELPKBCG-INIZCTEOSA-N 299.370 3.288 0 50 CGAA Cc1nc(NC[C@]2(O)CCCC2(C)C)c2ccsc2n1 1875329324 QSGBXYYUQPBUPU-OAHLLOKOSA-N 291.420 3.353 0 50 CGAA C[C@@H](c1noc(-c2cccs2)n1)[C@@H]1CCCO1 903793643 ZTOFDFZTHZEBIS-BDAKNGLRSA-N 250.323 3.081 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1ccccc1F 29742 XHFJQORLFWAWEH-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA Cc1ccc(Cc2nc(Cc3cnc(C4CC4)o3)no2)cc1 2325789629 AGLRAQLKRMXOPT-UHFFFAOYSA-N 295.342 3.425 0 50 CGAA CC[C@@](C)(NC(=O)c1cccc(C)n1)c1nc(C)cs1 151258112 JJDHSUPLVVMVRB-OAHLLOKOSA-N 289.404 3.210 0 50 CGAA O=C(C[C@H]1Nc2ccccc2N=C1O)Nc1ccc(F)cc1 46780 FKJUAMWVZHXYLI-CQSZACIVSA-N 299.305 3.237 0 50 CGAA O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccco1 134397 PDPPVIICILSBPL-UHFFFAOYSA-N 280.736 3.060 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)[C@@H]3CCC1 170637 PLWCFMWYVHEBMD-MRXNPFEDSA-N 298.386 3.117 0 50 CGAA biogenic CCO[P@@](C)(=O)C1(C(=O)OCc2ccccc2)CC1 301459 CXBOUKJYOCTPQB-LJQANCHMSA-N 282.276 3.207 0 50 CGAA O=C(Nc1ccc(Br)cc1)c1ccccc1O 438273 DKQMTUHJJPFJRL-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA COc1ccc(Br)cc1C(=O)NC1CCCC1 462341 LZJFFPQDYOIQSF-UHFFFAOYSA-N 298.180 3.130 0 50 CGAA CCSc1nc(=S)n(CC)c(C)c1C(C)=O 467282 GVEKNZZPPIIJJO-UHFFFAOYSA-N 256.396 3.256 0 50 CGAA CC(C)N(C1=CC(=O)OC12CCCCC2)C(C)C 507871 DTXBOCRWERROEC-UHFFFAOYSA-N 251.370 3.249 0 50 CGAA Cc1cccc(Cl)c1I 2510124 FTGLKPMFTLNUBN-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1 3154103 XNWVBWZLWYOHBA-UHFFFAOYSA-N 288.391 3.441 0 50 CGAA CC(=O)c1ccc(N2CCN(C[C@H]3CC=CCC3)CC2)cc1 4980580 IRUMCGPDHMOZEG-KRWDZBQOSA-N 298.430 3.368 0 50 CGAA c1ccc2[nH]c(COCc3nc4ccccc4[nH]3)nc2c1 6661753 ARJVRZCHBXVMAC-UHFFFAOYSA-N 278.315 3.156 0 50 CGAA O=C(COc1ccc(F)cc1F)N1CCCCCCC1 6741470 CRGIPGVPELJYDI-UHFFFAOYSA-N 283.318 3.136 0 50 CGAA CN(Cc1ccccc1)Cc1ccccc1OC(=O)N(C)C 55494961 XDBJKODTIXHGCX-UHFFFAOYSA-N 298.386 3.379 0 50 CGAA Cc1noc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1 22458354 IMUJDYSBVKXCOO-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA CON(C)C(=O)c1ccc2cc(Br)ccc2c1 113285307 AOZCUVCHCGNKHZ-UHFFFAOYSA-N 294.148 3.236 0 50 CGAA CCc1[nH]c(SCC(=O)Nc2ccc(C)cc2)nc1C 20095060 BDMKCCABJXZCIR-UHFFFAOYSA-N 289.404 3.320 0 50 CGAA Cc1oc(-c2ccccc2)nc1Cn1cnc(C2CC2)n1 253427500 FTQVJJXWPZJJMZ-UHFFFAOYSA-N 280.331 3.167 0 50 CGAA CCCCc1ccc(NC(=O)c2ccn(C)n2)cc1 2082253 GRTUSWXKUCEJPV-UHFFFAOYSA-N 257.337 3.015 0 50 CGAA CCOP(=O)(COCc1ccccc1)OCC 36406477 RSWAARAHUXRVGB-UHFFFAOYSA-N 258.254 3.427 0 50 CGAA CCCc1ccc(C(=O)N2CCC3(CCCO3)CC2)cc1 71754750 WYEOUBIKTMJILS-UHFFFAOYSA-N 287.403 3.424 0 50 CGAA CCc1[nH]nc(NC(=O)Cc2c(C)cc(C)cc2C)c1C 330644173 HDHKBJMFUYSUGH-UHFFFAOYSA-N 285.391 3.387 0 50 CGAA O=C(NC1(c2ccccc2)CC1)c1noc2c1CCCCC2 333221105 DRVWXGQVHGVUJG-UHFFFAOYSA-N 296.370 3.363 0 50 CGAA CCOc1ccc(CNC(=O)C(C)(C)C)cc1OCC 72115902 RJIVOQFVZYLNPB-UHFFFAOYSA-N 279.380 3.146 0 50 CGAA O=C(Nc1ccc2c(c1)NCCC2)c1cccnc1Cl 155338202 FDWTTZFVUCPVDB-UHFFFAOYSA-N 287.750 3.345 0 50 CGAA CCCCOC(=O)N1CCCC[C@H]1CCc1nccn1C 72154522 LKCKWPXRJYKKAU-AWEZNQCLSA-N 293.411 3.144 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cnc(C(C)C)nc3C)C[C@@H]2C1 71708066 IXDZSXIWIHEFSO-CABCVRRESA-N 299.418 3.337 0 50 CGAA O=C(CCc1cccnc1)N1CC[C@@H](c2ccccc2F)C1 77471138 YGBBWPAURNHLKX-OAHLLOKOSA-N 298.361 3.169 0 50 CGAA CC(C)[C@@H]1OCC[C@@H]1c1nc(-c2cccs2)no1 239654052 BMNKDMFBUQHCOK-ONGXEEELSA-N 264.350 3.327 0 50 CGAA COc1ccccc1Nc1ccc(CC(=O)N(C)C)cc1 1173840668 JFRFCAIZOXMGEC-UHFFFAOYSA-N 284.359 3.070 0 50 CGAA O=C(Nc1ccncc1F)C1(c2cccc(F)c2)CCC1 132118864 MZJKEWMNNOLYQC-UHFFFAOYSA-N 288.297 3.420 0 50 CGAA C[Si](C)(C)c1ccc([Si](C)(C)C)c(F)c1F 196815895 BTVOLYQNMQOBMP-UHFFFAOYSA-N 258.460 3.055 0 50 CGAA Cc1nc(C)c(CNC(=O)c2ccc(C(C)C)cn2)s1 290009965 JBNBYOMAWMYNIT-UHFFFAOYSA-N 289.404 3.208 0 50 CGAA COc1c(N)ccnc1-c1cccc(OC(C)C)c1 426381432 KGVLZTMAYIAGHV-UHFFFAOYSA-N 258.321 3.127 0 50 CGAA CCc1cc2c(=O)n([C@H](C)Cc3ccccn3)cnc2s1 42437786 CGZBBRZEHQQPEA-LLVKDONJSA-N 299.399 3.219 0 50 CGAA Clc1ccc(C2(c3nc([C@@H]4CCOC4)no3)CC2)cc1 89783048 LYLPXRNYZXJNQV-SNVBAGLBSA-N 290.750 3.307 0 50 CGAA COc1ccc([C@H](NCc2snnc2C)C(C)C)cc1 293352031 HAQPPFVDPSVLNU-OAHLLOKOSA-N 291.420 3.342 0 50 CGAA COc1ccc([C@@H](NCc2snnc2C)C(C)C)cc1 293352027 HAQPPFVDPSVLNU-HNNXBMFYSA-N 291.420 3.342 0 50 CGAA CNC(=O)c1cccc(-c2ccc(F)cc2C(F)(F)F)n1 97475653 NJSNJXPRRKTLPF-UHFFFAOYSA-N 298.239 3.266 0 50 CGAA CC(C)n1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cn1 96165568 FBFDLRILQLSRGA-UHFFFAOYSA-N 294.318 3.057 0 50 CGAA C[C@@]1(CCc2ccccc2)NC(=O)N(c2ccc(F)cc2)N1 334160822 MYRHEOXOSNINFW-QGZVFWFLSA-N 299.349 3.209 0 50 CGAA CC(C)n1ccnc1CN1C(=O)OC[C@@H]1c1ccccc1 95504766 ZKPBGNFJIDJKGR-CQSZACIVSA-N 285.347 3.158 0 50 CGAA C1CCC2(C1)CC[C@@H](CN[C@@H]1CCCC13CCOCC3)O2 335065599 NHLPSPGYDWUKGP-JKSUJKDBSA-N 293.451 3.417 0 50 CGAA CCC(C)(C)N[C@H](C)C(=O)NCc1cc2ccccc2o1 543431292 CYYNHMGIAHTFHS-GFCCVEGCSA-N 288.391 3.216 0 50 CGAA Cc1cc(C(=O)N[C@@H](c2cccnc2)C(C)C)cc(C)n1 299766053 BGFVZMGBAJDJHG-MRXNPFEDSA-N 283.375 3.221 0 50 CGAA Cc1[nH]ccc1-c1nc(C2(c3ccccc3)CC2)n[nH]1 825106324 OHNIFCSHDCQSEB-UHFFFAOYSA-N 264.332 3.188 0 50 CGAA O=C(NCc1cccnc1)c1ccnc(-c2ccccc2)c1 1875342337 LPIQWZDWYSTPKH-UHFFFAOYSA-N 289.338 3.074 0 50 CGAA O=C(Nc1ccc2ccccc2c1)[C@@H]1CC2(CC2)CO1 1875306356 BJWJMEUJPASMQA-HNNXBMFYSA-N 267.328 3.347 0 50 CGAA OC1(c2nc(C3CCC3)no2)CC(c2ccccc2)C1 1775993829 LRTRIEMILROFCC-UHFFFAOYSA-N 270.332 3.102 0 50 CGAA Cc1cc([C@H](NC(=O)c2cn[nH]c2C)C2CC2)ccc1F 270394873 DIRCZBVHHZIHKF-OAHLLOKOSA-N 287.338 3.047 0 50 CGAA Cc1ccc(CN(CCO)Cc2cccnc2)cc1Cl 193878928 GBVAIFJAVQOWNU-UHFFFAOYSA-N 290.794 3.038 0 50 CGAA C1=CC[C@H]2CN(C3CCN(Cc4ccco4)CC3)C[C@H]2C1 1506415586 ZBBFGIUXGUUZEO-IYBDPMFKSA-N 286.419 3.142 0 50 CGAA CN1CCC[C@@H](Nc2ccc3cc(Cl)ccc3n2)C1 1506424392 JOPDUGXJWDSKAI-CYBMUJFWSA-N 275.783 3.394 0 50 CGAA CCc1nsc(NCc2nc3ccccn3c2Cl)n1 1615588170 XSNFQHZPJIIBNS-UHFFFAOYSA-N 293.783 3.014 0 50 CGAA C[C@H](c1ccccc1)[C@@H](NC(=O)Oc1ccccc1)C(=O)O 5723179 RFROIAJPXJVKOI-IUODEOHRSA-N 299.326 3.032 0 50 CGAA Cc1ccc(C2=NNC(=O)[C@@H](c3ccc(C)cc3)C2)cc1 5794866 HTHJSQRGCASRSN-MRXNPFEDSA-N 278.355 3.311 0 50 CGAA COc1ccc(-c2nc3c(cnn3[C@H](C)C(C)C)[nH]2)cn1 19111773 VAZPFRHARPTYFB-SNVBAGLBSA-N 285.351 3.047 0 50 CGAA O=C(Nc1cccc(Cl)c1Cl)C(F)(F)F 3195748 DLTWYCMFNGRBEM-UHFFFAOYSA-N 258.026 3.494 0 50 CGAA in-vitro CCOc1ccccc1-c1noc(-c2ccoc2)n1 390833176 DCNIPHLOVQLFDR-UHFFFAOYSA-N 256.261 3.395 0 50 CGAA Cc1cc(C)cc(C2CCN(Cc3cnc(N)cn3)CC2)c1 904472715 MFNRIZAFVSFDAC-UHFFFAOYSA-N 296.418 3.055 0 50 CGAA Cc1cc(F)c(F)cc1C(=O)N1CCCC[C@H]1C 89604 FIOSIJXKGOQFRJ-SNVBAGLBSA-N 253.292 3.288 0 50 CGAA C[C@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1ccccc1 16310546 DJNUOWBCMFAIHY-LPHOPBHVSA-N 281.399 3.416 0 50 CGAA Cc1ncc([C@@H](O)c2ccc(Cl)cc2Cl)cn1 2325763292 PXTFZOVFZVTFAZ-GFCCVEGCSA-N 269.131 3.174 0 50 CGAA O=C(Nc1ccc(F)cc1F)c1noc2c1CCCC2 426355 JLMWXJNFDUZCJL-UHFFFAOYSA-N 278.258 3.084 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc(N2CCOCC2)cc1 45800 BYUPYJBWGDFHTL-UHFFFAOYSA-N 297.358 3.167 0 50 CGAA COc1ccc([C@H]2SCC(=O)N2c2ccccc2)cc1 193215 NHKLTJRRDBPZND-MRXNPFEDSA-N 285.368 3.474 0 50 CGAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1N 229377 MMDGBRSRVRPRMY-UHFFFAOYSA-N 267.737 3.437 0 50 CGAA COP(=O)(OC)OC1=C(Cl)[C@H]2C=CC[C@H]12 1849749 GBAWQJNHVWMTLU-BQBZGAKWSA-N 250.618 3.060 0 50 CGAA endogenous,in-man CCC[C@H](C)NC(=O)CSc1ccc(C)cc1 2851486 SURAGGFURMUXNF-LBPRGKRZSA-N 251.395 3.392 0 50 CGAA COc1ccc2c(c1)OC[C@@H](c1ccccc1)C2=O 3130958 JVMWFGYBGRWDEO-AWEZNQCLSA-N 254.285 3.054 0 50 CGAA CCC(CC)[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 3142623 MLJMTWAVDGSYRT-CABCVRRESA-N 286.375 3.244 0 50 CGAA CCCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 4723577 RJFJCWSNCIUSGS-UHFFFAOYSA-N 288.391 3.441 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2cccc(C)c2)c1 6726148 NODPHRRBAIOPFC-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCC1 8844817 AEMYTYKMJASUCF-UHFFFAOYSA-N 276.723 3.483 0 50 CGAA CCN(CCN1CCCC1)C(=O)c1cc(C)c(C)cc1C 67821404 HWBVAIOFWQQUBN-UHFFFAOYSA-N 288.435 3.170 0 50 CGAA CC(C)c1cc(-c2nc(CCc3ccccc3)n[nH]2)[nH]n1 65405932 HKQVBLMAECZTRW-UHFFFAOYSA-N 281.363 3.103 0 50 CGAA Cc1nc(N(C)CCC[C@H]2CCCO2)c2ccsc2n1 63855981 WKVNTZZWXWGEFX-LBPRGKRZSA-N 291.420 3.395 0 50 CGAA Cc1ccc(C)c(OCc2nc(-c3ccncc3)no2)c1 376909 FMVFWGAIQDFXJM-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA Cc1noc(C)c1CCC(=O)N1CC2(CCC2)[C@H]1C1CC1 365689057 NOJAIAYSBNDMPH-MRXNPFEDSA-N 288.391 3.015 0 50 CGAA Cc1cccc(NC(=O)c2sccc2Cl)c1C(N)=O 253417462 AKNGMRPORIWHPN-UHFFFAOYSA-N 294.763 3.061 0 50 CGAA C[C@H](COc1ccccc1)OC(=O)c1ccccc1 71771014 OIMIYRWCZKETDS-CYBMUJFWSA-N 256.301 3.311 0 50 CGAA Cc1scc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)c1C 6280204 PZOAFYMMLBIWDS-JTQLQIEISA-N 295.433 3.465 0 50 CGAA CCCOc1ccccc1C(=O)N(C)Cc1cc(C)no1 215040233 RXWAISHSTVSNRI-UHFFFAOYSA-N 288.347 3.044 0 50 CGAA CN(OCc1ccccc1)C(=O)c1cc2ccccc2[nH]1 156118961 OYPHXSGLZAIYBB-UHFFFAOYSA-N 280.327 3.372 0 50 CGAA CC(C)=CCN(C)Cc1cc(-c2cccnc2)no1 77376598 PXTMYCNOZKPPML-UHFFFAOYSA-N 257.337 3.135 0 50 CGAA CC(C)C(=O)Nc1cccc(CN2CCCCC2)c1 48199153 HBRYUMPEWFXVEG-UHFFFAOYSA-N 260.381 3.267 0 50 CGAA CCCn1nccc1-c1ccc(Cn2nc(C)cc2C)cn1 426549145 KRNGGCJAOSUSIW-UHFFFAOYSA-N 295.390 3.217 0 50 CGAA COC(=O)c1cc(OC)cc(-c2ccc(C)cc2)c1 97757295 AYLFBWHKCGNKNG-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA Cc1ccc(Cl)c(CN2C(=O)CC[C@H]2C)c1F 95507265 UGNIXYBIOVMPPW-SECBINFHSA-N 255.720 3.298 0 50 CGAA CC(C)=CCC[C@H](C)CC(=O)Nc1ccnc(O)c1 1940195153 GKYVEROQBHUZIS-LBPRGKRZSA-N 262.353 3.498 0 50 CGAA CC[C@H](NC[C@H](O)c1cc(C)cc(C)c1)[C@H]1CCCOC1 872067911 CCWAHDQGYOFMGN-SZMVWBNQSA-N 291.435 3.132 0 50 CGAA Cc1nn(C2CCOCC2)cc1NC(=O)CCCC1CC1 952994321 RCPKMEORIYRBQY-UHFFFAOYSA-N 291.395 3.062 0 50 CGAA CN(Cc1cccnc1N)C[C@]1(c2ccccc2)CC1(C)C 952964527 NZDZKANTWQXMBE-IBGZPJMESA-N 295.430 3.464 0 50 CGAA Cc1cnc(N2C[C@H]3C[C@H]3C2)nc1-c1ccccc1F 884591489 SNQCNJZDAVIYRQ-TXEJJXNPSA-N 269.323 3.047 0 50 CGAA O=C(O)c1csc(-c2ccccc2Br)n1 36893229 ZVYCBOMUAAYYML-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA in-vitro O=C(O)CCCCNC(=O)N[C@@H]1CCCC2(CCCC2)C1 1776005815 INWICSJVZMKQSF-CYBMUJFWSA-N 296.411 3.044 0 50 CGAA Cc1ccc(N2CCC(N[C@H](C)C3CCC3)CC2)nc1 170042367 HTTRESRPPSGPLG-CQSZACIVSA-N 273.424 3.137 0 50 CGAA Cc1n[nH]cc1CNc1ncccc1-c1ccccc1 170596930 YXXKAYPPXHEOTN-UHFFFAOYSA-N 264.332 3.392 0 50 CGAA CCOc1ccccc1[C@@H](C)NC(=O)c1cc(N)ccc1C 279887693 OIKJFRAGQQYNJZ-CYBMUJFWSA-N 298.386 3.467 0 50 CGAA CC[C@]1(C)CCC[C@H]1NCc1ccc(S(C)(=O)=O)cc1 585090413 LNIVRDRYEKANSY-HZPDHXFCSA-N 295.448 3.149 0 50 CGAA COc1ccccc1CNCc1c(C)cccc1OC 585116858 KIAHNOLORYVDAG-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA Cc1nscc1-c1nc(C2(c3ccncc3)CCC2)no1 656033509 RVWSRFRJJJMESI-UHFFFAOYSA-N 298.371 3.367 0 50 CGAA CC(=O)c1cc(CN(C)C[C@@H](O)c2ccccc2)cs1 1506426901 JKIKEKDVNSDJCW-OAHLLOKOSA-N 289.400 3.116 0 50 CGAA CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc21 1615058149 LEWUHWNBJRZKOK-INIZCTEOSA-N 264.328 3.059 0 50 CGAA O=C1c2cccnc2SCc2c1ccc(F)c2F 1690169299 PKAUYQVWEHGMHC-UHFFFAOYSA-N 263.268 3.197 0 50 CGAA Cc1cccc(C)c1OC[C@H](O)CN[C@@H](C)c1ccccc1 5559748 INACUIBQMCMRKE-FUHWJXTLSA-N 299.414 3.394 0 50 CGAA O=C(Nc1nnc(-c2ccccc2)s1)C1CCCC1 18702453 CMCSNZAFIIKWLS-UHFFFAOYSA-N 273.361 3.334 0 50 CGAA Cc1ccc(-c2cnc([C@H]3CC(=O)N(C(C)C)C3)[nH]2)cc1 19228408 BCNHFDDWTKEXDP-AWEZNQCLSA-N 283.375 3.109 0 50 CGAA COc1cc2nc(-c3ccc(C)c(N)c3)[nH]c2cc1OC 19733995 AAHLHOSWBMDOMF-UHFFFAOYSA-N 283.331 3.138 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCc2cc(C)no2)cc1 150283764 ZZBOEQHGBVKMCK-LBPRGKRZSA-N 290.388 3.088 0 50 CGAA COc1ccc(-c2ccc3c(c2)CN(C)C3=O)cc1C(C)=O 1875247612 MKDQCUSMKSNLFL-UHFFFAOYSA-N 295.338 3.150 0 50 CGAA c1cn(Cc2ccon2)c(-c2ccc3cc[nH]c3c2)n1 1875249226 LXUZBCYLLYSNGT-UHFFFAOYSA-N 264.288 3.068 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1Cc2ccccc2[C@@H]1C 335328733 DONBYHYBDYGDEG-ZDUSSCGKSA-N 283.375 3.063 0 50 CGAA CCn1cc(CN2CCCCc3ccccc32)cn1 225416488 HEOBFDWSCXVDGX-UHFFFAOYSA-N 255.365 3.246 0 50 CGAA O=C(Nc1cnccn1)Nc1cccc2ccccc12 6729159 WOJFVUOBHHMLCO-UHFFFAOYSA-N 264.288 3.274 0 50 CGAA COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 278219 UAABTVVGFYIKLV-UHFFFAOYSA-N 264.708 3.334 0 50 CGAA COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1 303119 SLIOWMRDMHQCRX-UHFFFAOYSA-N 294.314 3.282 0 50 CGAA COc1ccccc1C(=O)NCCC1=CCCCC1 363852 QHSHWSXEQRAUJM-UHFFFAOYSA-N 259.349 3.316 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccncc1 579794 NYJHVTCNAGRGLU-JTQLQIEISA-N 276.723 3.141 0 50 CGAA CC(C)Oc1nccn2c(-c3cc(F)cc(F)c3)cnc12 2356145291 JWZZOEUODRRHBC-UHFFFAOYSA-N 289.285 3.462 0 50 CGAA COc1ccc(CC(=O)Nc2cc(C)ccc2F)cc1 4841397 DAKOMWQIJLPQTO-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA CC(C)Oc1ccc(CNC(=O)Cc2cccs2)cc1 6750076 WJXVZLVTFWKHNO-UHFFFAOYSA-N 289.400 3.394 0 50 CGAA CCN(CC1CCOCC1)c1nc(C)nc2sccc12 55413736 NAJHMPOZPLSFIF-UHFFFAOYSA-N 291.420 3.253 0 50 CGAA Cc1cc(C)cc(CCC(=O)N(C)CCc2ccccn2)c1 65371386 QLQBHEKOOOZHQU-UHFFFAOYSA-N 296.414 3.332 0 50 CGAA CC(C)[C@@H]1CCCCN1C(=O)CCCc1ccccn1 117199999 RJLWKCJIVXZZHS-INIZCTEOSA-N 274.408 3.441 0 50 CGAA O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1F 10406699 YLEMVBGALCRWIC-UHFFFAOYSA-N 287.290 3.126 0 50 CGAA COc1ccc(CNC(=O)c2cc3[nH]ccc3s2)cc1 353303604 HDSSHCSMQYZFKO-UHFFFAOYSA-N 286.356 3.168 0 50 CGAA c1cc2c(cc1-c1noc(CC[C@@H]3CCCNC3)n1)CCC2 319046569 CMBHBKOZTLGNDZ-ZDUSSCGKSA-N 297.402 3.158 0 50 CGAA Cc1[nH]nc2c1[C@@H]1C(=COc3ccccc31)C(C)(C)O2 71784815 ODKVHFNXGIYCGW-AWEZNQCLSA-N 268.316 3.297 0 50 CGAA CCc1ccc(-c2nccn2CC2(O)CCCCC2)nc1 71771008 KEPUUIQXJQCQMH-UHFFFAOYSA-N 285.391 3.203 0 50 CGAA CCc1cc(NCCCCc2ccccn2)n2nccc2n1 72146307 ITUUIDGIDRCBBX-UHFFFAOYSA-N 295.390 3.122 0 50 CGAA Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2cccnc2)c1 33359542 MMNZJNGAARWCHE-OAHLLOKOSA-N 298.386 3.091 0 50 CGAA C[C@H]1CCCCN1C1CN(Cc2ccnc3ccccc23)C1 72167435 JPIQRWVZXGDMEP-HNNXBMFYSA-N 295.430 3.293 0 50 CGAA C[C@@H]1CC=CC[C@H]1C(=O)NCc1ccc2ccccc2n1 241121848 JEGZQJDXEKDPJT-CZUORRHYSA-N 280.371 3.453 0 50 CGAA COc1ccc([C@H]2OC[C@@]3(CO)CC=C(C)[C@H]2C3)cc1 138935271 HEMNASNJLGAVFA-ZACQAIPSSA-N 274.360 3.102 0 50 CGAA Cc1cc(C(=O)N(C)[C@H]2CCN(C)C2)c(-c2ccccc2)o1 97572212 QWQNMZBRJMDRTN-HNNXBMFYSA-N 298.386 3.031 0 50 CGAA CN(C(=O)CCn1cnc2ccccc21)C1CCCCC1 248018182 DSWBFGSGBPKENT-UHFFFAOYSA-N 285.391 3.218 0 50 CGAA Cc1ccc(NC(=O)N2CCC3(CCO3)CC2)c(Cl)c1 299783856 VIJGYCDJKWHPNW-UHFFFAOYSA-N 294.782 3.435 0 50 CGAA CC(C)(O)c1cc(Br)cc2[nH]ccc12 575447663 DUEZKRHIWQRADZ-UHFFFAOYSA-N 254.127 3.158 0 50 CGAA CC[C@H](C)Cc1nc(-c2cccc3nccnc23)n[nH]1 822619986 FZJBSCQTEOSBIL-JTQLQIEISA-N 267.336 3.004 0 50 CGAA C[C@H](Cn1ccnc1)NCC1(c2ccccc2)CCCC1 584898634 XOEXLBWPELRNRB-MRXNPFEDSA-N 283.419 3.373 0 50 CGAA COCc1nc([C@@H](c2ccccc2)C2CCCC2)n[nH]1 670467432 DIOJYLVQUGZEIU-HNNXBMFYSA-N 271.364 3.273 0 50 CGAA CCc1ccnc(-c2noc([C@H]3C[C@@H](OC(F)F)C3)n2)c1 1875286052 KWCXZHGDHHGVCP-AOOOYVTPSA-N 295.289 3.179 0 50 CGAA Cc1ccnc(NC(=O)c2cc3ccccc3c(=O)s2)c1 888090888 ZIBTZBHPIMMMPL-UHFFFAOYSA-N 296.351 3.217 0 50 CGAA Fc1cc(F)c(-c2nnc([C@H]3CCCOC3)o2)cc1F 886084608 OMKKAUDFVSREJS-ZETCQYMHSA-N 284.237 3.048 0 50 CGAA Fc1cc(Br)cn2cc(C3CCOCC3)nc12 1772795325 PZUGWEDRGSXMDT-UHFFFAOYSA-N 299.143 3.130 0 50 CGAA CCCCn1nc(COC)nc1[C@H]1C[C@@H]1c1ccccc1 1565509956 DXIGMIHUBDBMNU-CABCVRRESA-N 285.391 3.496 0 50 CGAA Cc1noc([C@@H]2CC[C@H](CNCC(C(C)C)C(C)C)O2)n1 408516299 VAKWNDOOQZWWJF-HIFRSBDPSA-N 295.427 3.116 0 50 CGAA CO[C@@H]1[C@H](C)[C@@H](NC(=O)Nc2ccc(F)c(C)c2)C1(C)C 222149660 JTLORKDRJXGUIU-LERXQTSPSA-N 294.370 3.315 0 50 CGAA CSC[C@@H](C)C(=O)N1CC2(CCC2)[C@@H]1c1cccnc1 585130871 FCDJMPKLODGDFX-OCCSQVGLSA-N 290.432 3.134 0 50 CGAA CCO[C@@H]1C[C@H](NCc2cccn2C)C12CCCCC2 170015896 KTDGNRSRFIPEHW-JKSUJKDBSA-N 276.424 3.243 0 50 CGAA O=C(NCC1(C2CC2)CC1)Nc1ccc2cc[nH]c2c1 194241234 SPXGKKPRWJZERF-UHFFFAOYSA-N 269.348 3.480 0 50 CGAA O=C(c1ccccc1Br)N1CCCCC1 292382 KBSGIRRDUAZIRP-UHFFFAOYSA-N 268.154 3.075 0 50 CGAA in-vitro O=[N+]([O-])/C=C/c1c[nH]c2ccc(Br)cc12 463217 QZIAWMREHPRQEK-ONEGZZNKSA-N 267.082 3.178 0 50 CGAA O=C(Nc1cccnc1-c1ccco1)N1CCC[C@H]1CF 1615627653 UQXAAXTWGRFKGZ-NSHDSACASA-N 289.310 3.307 0 50 CGAA O[C@@H](c1nc(-c2ccccc2F)no1)C1CCCC1 1615614649 QFQJVBBROIFRCF-GFCCVEGCSA-N 262.284 3.099 0 50 CGAA CC(C)(C)CC(=O)Nc1ccc(Br)cn1 12381433 JVLUZPQDJIKPTF-UHFFFAOYSA-N 271.158 3.219 0 50 CGAA CCN1CC[C@H](n2ccnc2-c2cccc3cc[nH]c23)C1 1857713374 XCCRMEJAHJKIBQ-AWEZNQCLSA-N 280.375 3.298 0 50 CGAA Cc1nc(-c2ccc3c(c2)CN(C)C3=O)c2sccc2n1 1875241479 ASNSUGCWCJACJF-UHFFFAOYSA-N 295.367 3.252 0 50 CGAA CC1(C)CC[C@H](C(=O)Nc2nc3cccc(Cl)c3[nH]2)O1 331800692 VHJLSAHQHVDOAE-SNVBAGLBSA-N 293.754 3.112 0 50 CGAA CN(Cc1cc(C(=O)O)co1)CC1(c2ccccc2)CC1 579484477 ORXGHNYOLHZFJV-UHFFFAOYSA-N 285.343 3.141 0 50 CGAA C[C@@H](N)c1ccc(NC(=O)c2cccc3c2CCOC3)cc1 911844933 HEDZPKXVCZQTPM-GFCCVEGCSA-N 296.370 3.031 0 50 CGAA COc1cc(CNCc2ccccc2C)cc(OC)c1 4309375 KJYCQVDUWKHCSM-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA O=C(O)c1ccc(NC(=O)c2ccc3ncccc3c2)cc1 225533474 PCJHFZAGFKHSTR-UHFFFAOYSA-N 292.294 3.185 0 50 CGAA COc1ncncc1-c1ccc(C)c2scnc12 2325854409 CIKYVWZBZLIKST-UHFFFAOYSA-N 257.318 3.070 0 50 CGAA Clc1cc(-c2nnc(-c3ccno3)o2)cc(Cl)n1 163279 ZMOJOQWGYBCXLM-UHFFFAOYSA-N 283.074 3.093 0 50 CGAA Cc1sc2ncnc(Nc3ccncc3)c2c1C 245257 QEVLOJYSMJAEOD-UHFFFAOYSA-N 256.334 3.447 0 50 CGAA COc1ccc(OC)c(NC(=O)c2ccccc2C)c1 272351 OIRYNWFFKUOFHJ-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CCC(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1 341974 QVYUMILOHOWSSX-UHFFFAOYSA-N 277.176 3.216 0 50 CGAA O=C(O)Cn1nc(-c2ccccc2)cc1-c1ccccc1 343348 IIHJYPFNYZEWPS-UHFFFAOYSA-N 278.311 3.302 0 50 CGAA Cc1ccc(C)c(NC(=O)CSc2nnc(C)s2)c1 377313 XKKRIQJRNZBUHL-UHFFFAOYSA-N 293.417 3.194 0 50 CGAA CC(C)COc1ccc(Cc2n[nH]c(=S)n2C)cc1 1254291 XISSIJGGDYOKHE-UHFFFAOYSA-N 277.393 3.103 0 50 CGAA Cc1ccc2cc(-c3cnc4cnccn34)ccc2n1 2356133930 NAUBOQPHBCXRMZ-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA CC(C)(C)c1ccc(OC[C@@H](O)CN2CCCCC2)cc1 3154571 ZFVBVEADHVLSRL-INIZCTEOSA-N 291.435 3.210 0 50 CGAA Cc1cc(C)c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C)c1 4776857 ZKDSDIXJXZLPAK-KBPBESRZSA-N 289.375 3.441 0 50 CGAA C[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1Cl 4858620 KZGJNSSPDGETOV-NSHDSACASA-N 287.812 3.044 0 50 CGAA COc1ccccc1/C=C/C(=O)NCc1ccccc1 4865717 GKBYSIRNOVSAPW-VAWYXSNFSA-N 267.328 3.025 0 50 CGAA CCOc1cccc(OCCCCn2ccnc2)c1 6270914 RSLYNSPZRITMBV-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)NCc1cccs1 6603618 FMSQEADZUWCRPD-CQSZACIVSA-N 275.373 3.222 0 50 CGAA CCCOc1ccc(C(=O)NCc2cccs2)cc1 6729763 CEEBQNGOFPRFBZ-UHFFFAOYSA-N 275.373 3.467 0 50 CGAA COc1ccc(CNc2cnc(C3CC3)nc2)cc1F 225431065 MSDPSDGDIPMIPZ-UHFFFAOYSA-N 273.311 3.114 0 50 CGAA CC(=O)c1cnc2c(-c3ccc(C)cc3)cnn2c1C 22607338 IBQYJRVUBLZKCT-UHFFFAOYSA-N 265.316 3.216 0 50 CGAA Cc1ccc(CNc2ccc(C[C@@H](C)C(=O)O)cc2)nc1 417616804 ZLJYNVXORFBHTN-CYBMUJFWSA-N 284.359 3.265 0 50 CGAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccccc1Cl 100577124 SGMFRKALINKSBX-AOOOYVTPSA-N 263.724 3.020 0 50 CGAA Cc1oc(-c2cc(F)cc(F)c2)nc1Cn1cccn1 67690792 PAYNZSKMROYIGE-UHFFFAOYSA-N 275.258 3.173 0 50 CGAA CCn1cc(NC(=O)CC[C@H](C)c2ccccc2)ccc1=O 137581538 LQMPIBNQMKZOOM-AWEZNQCLSA-N 298.386 3.391 0 50 CGAA Cc1ccc(C(=O)Nc2nc(-c3nccn3C)cs2)cc1 119123435 HEWBVYXMLLYXFM-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA CCNC(=O)c1ccc(-c2ccc3ncccc3c2)nc1 65383481 GVXCYXTUSBYWGN-UHFFFAOYSA-N 277.327 3.047 0 50 CGAA Cc1ccc(CC(=O)N2CCCC[C@H]2c2ncc[nH]2)s1 120171383 DEZZONXKKOQIPG-ZDUSSCGKSA-N 289.404 3.076 0 50 CGAA Cc1cc(CNc2ccc(-c3cscn3)cc2)n[nH]1 32523754 UJNBMIZBBLMIAU-UHFFFAOYSA-N 270.361 3.454 0 50 CGAA CCOc1cccc(-c2nc(C)nc3c2CCC3)c1 215130037 ZQMCDHVKWYLCSM-UHFFFAOYSA-N 254.333 3.339 0 50 CGAA CCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O 5643781 LIHHOYWEMKSHCD-UHFFFAOYSA-N 277.751 3.208 0 50 CGAA CC(C)n1cc(C(=O)NCc2ccc(F)c(Cl)c2)cn1 77341193 BEMOKJGKBQINQI-UHFFFAOYSA-N 295.745 3.187 0 50 CGAA Nc1nc(-c2ccc(-c3cccnc3)cc2)cs1 32561072 AOIVZJXSSVXYLD-UHFFFAOYSA-N 253.330 3.454 0 50 CGAA COc1ccc(/C=C/c2ccncn2)cc1OC(F)F 157304271 ZSIYLXOOZWZRSB-DUXPYHPUSA-N 278.258 3.257 0 50 CGAA CCCc1ccc(CN2CC(c3ccccn3)C2)o1 72152853 VWMSGBKBXXCCAO-UHFFFAOYSA-N 256.349 3.227 0 50 CGAA CC[C@@H](NC(=O)c1ccc2oc(C)cc2c1)C1CC(O)C1 219592681 OBHMZDPLIYDYBE-PESDSKBTSA-N 287.359 3.021 0 50 CGAA Cc1cc(C)cc(N[C@H](C)c2nnnn2-c2ccccc2)c1 173797126 FDTATMGLBCWFND-CQSZACIVSA-N 293.374 3.452 0 50 CGAA C[C@H]1C[C@H](c2ccccc2F)N(C(=O)CC2(N)CCC2)C1 237720960 NEHZMYDDRWUEHV-SWLSCSKDSA-N 290.382 3.007 0 50 CGAA CCc1ccccc1OC1CN(C(=O)[C@H]2CC23CCC3)C1 82107673 DZNNKVAMOUNPGL-OAHLLOKOSA-N 285.387 3.029 0 50 CGAA CCC[C@@H]1SCCN1C(=O)Cc1noc2ccccc12 265431787 IPAZFNCAWZXXAM-HNNXBMFYSA-N 290.388 3.072 0 50 CGAA C=Cc1ccc(NC(=O)N(C)CCSC)cc1 97259147 RTYRKUDVDKMWJQ-UHFFFAOYSA-N 250.367 3.156 0 50 CGAA CC(C)n1ccnc1[C@H]1CCCN(c2ncccc2F)C1 95379503 ODXLNSJSXJABDF-ZDUSSCGKSA-N 288.370 3.382 0 50 CGAA FC(F)(F)c1cc(Cl)c2nnc(Cl)n2c1 238585197 URAZUISWJKARQW-UHFFFAOYSA-N 256.014 3.055 0 50 CGAA C[C@H]1CCCC[C@@H]1Nc1ccc2nnc(C(F)F)n2n1 268451084 ISEVQMJXRAHVNK-IUCAKERBSA-N 281.310 3.053 0 50 CGAA COCC(C)(C)NC(=O)N(Cc1sccc1C)C1CC1 534641521 ZUCYJRISBXVERV-UHFFFAOYSA-N 296.436 3.156 0 50 CGAA C[C@@H](c1ccccc1)c1cc2c(=O)n(C)cnc2s1 584900950 CKLBZWWXBUTUCB-JTQLQIEISA-N 270.357 3.147 0 50 CGAA Cc1c(NS(=O)(=O)c2ccccc2)noc1C(C)(C)C 872007628 UXFAPBNHNGDQBJ-UHFFFAOYSA-N 294.376 3.081 0 50 CGAA C=CC(=O)N(Cc1cc(C)ns1)c1ccccc1F 1875388957 WNBKSCNASYOEJT-UHFFFAOYSA-N 276.336 3.310 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1ccccc1C(C)(C)CCO 1875381538 YDSNKCQUQWBDIY-BEFAXECRSA-N 291.435 3.066 0 50 CGAA Brc1ccc2cnn([C@@H]3CCCCO3)c2c1 95628614 XUSDKDVQICYOIP-LBPRGKRZSA-N 281.153 3.498 0 50 CGAA in-vitro Cc1nccnc1[C@@H](C)N[C@@H](C)Cc1ccccc1F 187813484 NBUKIKUDOOYSES-WCQYABFASA-N 273.355 3.206 0 50 CGAA C/C=C(\C)CN1CCN(c2cccc(Cl)c2)CC1 219850 SLCXSGMOJWIFAI-QLKAYGNNSA-N 264.800 3.428 0 50 CGAA CCc1c(NC(=O)c2ccc(Cl)s2)n[nH]c1C 1875246867 CVPRQEUTGCVTFO-UHFFFAOYSA-N 269.757 3.248 0 50 CGAA C[C@@H]([C@@H](C(=O)O)c1ccc(F)cc1)C(F)(F)F 217760993 CPHKTVAHSGWUHY-IMTBSYHQSA-N 250.191 3.192 0 50 CGAA CC(C)Oc1cccc(C(=O)Nc2ccncc2)c1 5633339 MWEYDAMITIIEFG-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1 13746766 FHORGYCXVBVRLZ-JTQLQIEISA-N 258.321 3.091 0 50 CGAA CCC(CC)C(=O)Nc1ccc(Br)cn1 13746799 KLAYOPJXSPJONC-UHFFFAOYSA-N 271.158 3.219 0 50 CGAA COc1cccc(-c2cc(=O)[nH]c(Nc3ccccc3)n2)c1 13957707 LOESHWGJUKIGTM-UHFFFAOYSA-N 293.326 3.189 0 50 CGAA CC(C)(F)c1ncnc(Cl)c1Br 168558497 WFEJBODPMXFSDB-UHFFFAOYSA-N 253.502 3.097 0 50 CGAA CCCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1 82132 RTLVBOYPVGHHGC-UHFFFAOYSA-N 264.712 3.176 0 50 CGAA in-vitro C[C@@H](c1ccccc1)c1nc(Cc2cccnc2)no1 253415819 GYINJVZZVKNOQC-LBPRGKRZSA-N 265.316 3.207 0 50 CGAA Fc1ccc(F)c(-c2ccc([C@H]3COCCN3)cc2)c1 904841477 PFELPNFVGFANIM-MRXNPFEDSA-N 275.298 3.293 0 50 CGAA Cc1cc(CNC(=O)C[C@H](C)C2CCCCC2)cc(O)n1 911086506 VNFDOAOJJOHVRA-LBPRGKRZSA-N 290.407 3.318 0 50 CGAA Cc1cc(NC(=O)N2CC[C@H]2C2CC2)cnc1Cl 836449598 DAIDKRUGBDFBMP-NSHDSACASA-N 265.744 3.060 0 50 CGAA CCCNCc1ccc(Br)cc1OCC 6702705 GFOFMPYNQIZZBN-UHFFFAOYSA-N 272.186 3.347 0 50 CGAA FC1(F)CCC(CN=c2[nH]cnc3ccccc23)CC1 336998963 QXGJLSSZNNDMCW-UHFFFAOYSA-N 277.318 3.289 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1 134767 JIMHYKLVPNWNCI-UHFFFAOYSA-N 290.388 3.180 0 50 CGAA O=C(c1ccc(F)cc1)c1coc2ccccc2c1=O 193361 MLMCWPYRZHCFMI-UHFFFAOYSA-N 268.243 3.163 0 50 CGAA O=c1c2ccc(Cl)cc2ncn1Cc1ccccc1F 388860 TUJYTQLGAYAWQB-UHFFFAOYSA-N 288.709 3.237 0 50 CGAA CCCCc1ccc(-c2csc(N)c2C(N)=O)cc1 2597429 BERAPGZGXIJFPZ-UHFFFAOYSA-N 274.389 3.439 0 50 CGAA Cc1ccc(C)c(OCC(=O)NCCCc2ccccc2)c1 2975820 GSHDHLBTDXNZNJ-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)NCCCc1ccccc1 2983273 BWYSNKBLRLJIRR-OAHLLOKOSA-N 283.371 3.203 0 50 CGAA CCc1ccc(NC(=O)COc2ccccc2C=O)cc1 4201619 ZPEYQGOZNQMAHN-UHFFFAOYSA-N 283.327 3.079 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C)c1 4776856 ZKDSDIXJXZLPAK-KGLIPLIRSA-N 289.375 3.441 0 50 CGAA COc1cccc2c(C)cc(N3CCSCC3)nc12 4996486 PQVSDHISMCBMOQ-UHFFFAOYSA-N 274.389 3.105 0 50 CGAA CCC(=O)Nc1ccccc1OCCOc1ccccc1 8723209 QANCJKGVSIUDPF-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA CCCOc1cccc(CNCCOc2ccccn2)c1 57353356 WEOCJWALTPOFNX-UHFFFAOYSA-N 286.375 3.039 0 50 CGAA COc1cccc(N2CCN(Cc3ccccc3C)CC2)c1 55291849 IFAPVUYOZLSUDX-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(CN(C)C)cn1 67713285 CHKFOZHGYVQIKJ-UHFFFAOYSA-N 293.370 3.367 0 50 CGAA CCCc1[nH]nc2c1[C@H](c1cc(C)ccc1C)CC(=O)N2 67879058 RIRHCEUUKNCETC-ZDUSSCGKSA-N 283.375 3.453 0 50 CGAA OCc1nc2ccccc2n1-c1cnc2ccccc2c1 65435865 PXFHVBWWVHBYIZ-UHFFFAOYSA-N 275.311 3.066 0 50 CGAA Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(=O)O 246421 NGYLXHHPDMIGIK-UHFFFAOYSA-N 294.354 3.398 0 50 CGAA CCN(CC[C@H](C)SC)Cc1nc(C(C)C)no1 215611363 NQUOZTWEWDMLJW-NSHDSACASA-N 271.430 3.157 0 50 CGAA COC(=O)C1=Cc2cc(Br)ccc2NCCC1 38207397 FLKNFDBWJDHMOC-UHFFFAOYSA-N 296.164 3.211 0 50 CGAA O=C(N[C@@H]1CCCCC12CCCC2)c1csc(O)n1 336278074 KLUWTTIRUKITCR-LLVKDONJSA-N 280.393 3.082 0 50 CGAA CC1(C)CCc2ccccc2[C@H](NCc2nccc(N)n2)C1 241515509 OFXMFVYIQNZRIE-OAHLLOKOSA-N 296.418 3.252 0 50 CGAA Cc1cccc(Cc2nc(-c3cnccn3)cs2)c1 341401281 ZEIQYMSNZGDDNE-UHFFFAOYSA-N 267.357 3.499 0 50 CGAA c1cnc2c(OCC[C@@H]3CCCNC3)cccc2c1 42773397 XOEOKIRTLUPHKY-ZDUSSCGKSA-N 256.349 3.003 0 50 CGAA COc1ccc(-c2ccc(C)nc2C)c(OC)c1OC 426737524 ORJAYJFPTCXXPU-UHFFFAOYSA-N 273.332 3.391 0 50 CGAA Cc1cc(NC[C@]2(C)CCCO2)nc(-c2ccccc2O)n1 91818610 MYQBVAMTTSWFQZ-KRWDZBQOSA-N 299.374 3.139 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)CCCc1cn[nH]c1 96139162 KRTXVIINPNBYKX-KRWDZBQOSA-N 297.402 3.405 0 50 CGAA CSc1cccc(CN(C)C(=O)c2n[nH]cc2Cl)c1 96153520 BRBPSWVYUZQLKX-UHFFFAOYSA-N 295.795 3.057 0 50 CGAA Cn1nc(-c2cc3ccccc3o2)nc1N1CCCCC1 96149476 XMASFXKQUWJPOG-UHFFFAOYSA-N 282.347 3.219 0 50 CGAA COC1(OC)[C@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C=C[C@H]1c1ccccc12 254744479 WDPYFHOOQMGQPX-UGDFAFBOSA-N 280.367 3.475 0 50 CGAA O=Cc1c[nH]c2cc(F)c(Br)c(F)c12 216005787 TYAQPYDGPZQCHY-UHFFFAOYSA-N 260.037 3.021 0 50 CGAA CCc1c(C)sc2ncnc(N(C)C[C@H]3CCOC3)c12 670442510 PBZWUVXBGLPSMB-LLVKDONJSA-N 291.420 3.035 0 50 CGAA CC(C)(C)[C@H](CCO)NCc1cc2ccccc2[nH]1 952846244 RSMVYEJVNGFRQA-HNNXBMFYSA-N 260.381 3.055 0 50 CGAA Cc1cc(NCc2nc(C)c(C)o2)nc(-c2ccccn2)n1 952988981 YDVXDICVEPGHMT-UHFFFAOYSA-N 295.346 3.064 0 50 CGAA COCCN(Cc1ccc(C)s1)C(=O)[C@@H]1CC1(C)C 952970091 HFDQQAPGGZURIG-ZDUSSCGKSA-N 281.421 3.078 0 50 CGAA O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)N1CCC[C@@H](c2cccnc2)C1 633532655 CDRSHQBECNLLAG-MUIFIZLQSA-N 284.403 3.224 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]2C2CCC2)on1 170020745 YYDOAQDPDZXSKI-MCIONIFRSA-N 274.364 3.083 0 50 CGAA COc1ccccc1[C@@H](C)Nc1cc(N(C)C)ccn1 170594443 DPYRVPDZLJZJBY-GFCCVEGCSA-N 271.364 3.329 0 50 CGAA O=C(NC[C@H]1CCSC1)c1c(Cl)cccc1Cl 279302429 CJEXZGWPXGECNF-MRVPVSSYSA-N 290.215 3.476 0 50 CGAA COC(=O)[C@H](C)CSCc1cnc2ccccc2c1 281040486 RJQPSNXESFUGIM-LLVKDONJSA-N 275.373 3.277 0 50 CGAA c1ccc(CN2CCC[C@@H](CNC3CCCC3)C2)cc1 65375759 BPQQCPKAIZBHNI-KRWDZBQOSA-N 272.436 3.431 0 50 CGAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccco1 2995940 NQRZQKQWULWULG-UHFFFAOYSA-N 277.148 3.227 0 50 CGAA COc1ccc(NC(=O)c2ccc(F)cc2F)cc1OC 5680278 GMEMHEHGBRDUAG-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA c1ccc(CC[C@@H]2CCCN(Cc3ncc[nH]3)C2)cc1 12302186 BUIYDFRGNIEZSZ-INIZCTEOSA-N 269.392 3.255 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)Nc1cc(C(C)(C)C)on1 12380774 NUESPGWUEMSQMI-NSHDSACASA-N 288.347 3.378 0 50 CGAA CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 19782473 AWOXWSOTSGAEDG-UHFFFAOYSA-N 294.826 3.030 0 50 CGAA O=C(O)c1cccnc1Oc1ccccc1Br 13091539 NZWFICMSNFRAKJ-UHFFFAOYSA-N 294.104 3.335 0 50 CGAA in-vitro CC(C)NCCOCCOc1ccc(Cl)cc1Cl 5481841 PQYVQPDQHIBGGT-UHFFFAOYSA-N 292.206 3.387 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2ccncc2)c(C)c1 6741191 LHSLNDJBMDHPFC-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA Cc1cc(Cl)cc(CN2CCC[C@@H](C(=O)O)CC2)c1 2325765979 YERSASDAYXQZGE-CYBMUJFWSA-N 281.783 3.335 0 50 CGAA O=C(CCC12CCC(CC1)C2)N=S1(=O)CCCC1 2325781160 QTPGNYFMRPIEIJ-UHFFFAOYSA-N 269.410 3.135 0 50 CGAA CCOc1cc(NC(=O)c2cc3c(C)c(C)ccc3[nH]2)[nH]n1 2325841137 FGQRIXIXIZYXPV-UHFFFAOYSA-N 298.346 3.159 0 50 CGAA Cc1ccc(NCC2OCc3ccccc3CO2)cc1 84241 UYMZOENZYSVDIR-UHFFFAOYSA-N 269.344 3.480 0 50 CGAA O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Cl 86870 COEBCCQVOQWFHX-UHFFFAOYSA-N 287.190 3.418 0 50 CGAA CCOC(=O)C1CCN(Cc2ccccc2Cl)CC1 238645 XIHIIJFNPMSHOK-UHFFFAOYSA-N 281.783 3.115 0 50 CGAA COC(=O)c1ccc(-c2nc(-c3ccccc3)no2)cc1 386268 MYJOWDJXRXSOKN-UHFFFAOYSA-N 280.283 3.190 0 50 CGAA CN(C(=O)c1ccc(Br)o1)c1ccccc1 462062 ADPNVLFKSPHSEE-UHFFFAOYSA-N 280.121 3.319 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCN(c3ccccc3)CC2)c1 496663 YQHPDOSDFUTMDX-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA COc1ccc(O[C@H](C)c2nc(-c3ccccn3)no2)cc1 514471 NXGPFZCDMSMMQO-LLVKDONJSA-N 297.314 3.280 0 50 CGAA Cn1nc(C(F)(F)C(F)F)cc1-c1ccccc1O 612710 RGMWBWUILUOXPL-UHFFFAOYSA-N 274.217 3.150 0 50 CGAA COc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)c(C)c1C 2472551 RFEIBZXVSJHQEB-BPQIPLTHSA-N 289.419 3.268 0 50 CGAA Cc1cccc(CN2CCC[C@@]23CCCN(C2CC2)C3=O)c1 2356150040 JBMQXVPZKZXOJE-IBGZPJMESA-N 298.430 3.114 0 50 CGAA COc1ccc(-c2ocnc2CC2CC2)c(OC)c1OC 2356151471 JQUHHCZOHVATHV-UHFFFAOYSA-N 289.331 3.320 0 50 CGAA CCCCCCC(=O)Nc1nnc(CCC)s1 2848645 BTBAWEJQBFQPCO-UHFFFAOYSA-N 255.387 3.400 0 50 CGAA O=C1OCC[C@@H]1Sc1nc(-c2ccccc2)cs1 3105121 ICCUGQLIUUPDSK-NSHDSACASA-N 277.370 3.218 0 50 CGAA CCN(CC)CCOc1ccccc1Br 4748113 LTTRHFRVNMLHBT-UHFFFAOYSA-N 272.186 3.170 0 50 CGAA CC(C)[C@H]1Cc2c(sc3nc(S)nc(S)c23)CO1 4871880 XBIRUEZNKNSJPY-SSDOTTSWSA-N 298.458 3.366 0 50 CGAA CCOc1cc(CO)ccc1OCc1ccccc1F 6439572 AAQFRRYXGFHXKS-UHFFFAOYSA-N 276.307 3.296 0 50 CGAA CCCc1nnc2sc([C@H](C)Oc3ccccc3)nn12 6744417 KKWGRDBIWHVSAV-JTQLQIEISA-N 288.376 3.278 0 50 CGAA O=c1oc2ccc(Cl)cc2n1Cc1cccc(F)c1 6758841 XNFGWONCCRUNMD-UHFFFAOYSA-N 277.682 3.435 0 50 CGAA Cc1ccc(C(=O)N2CCc3c(nc(C(C)C)n3C)C2)cc1 112666288 NUDUCCAOBXLZQF-UHFFFAOYSA-N 297.402 3.050 0 50 CGAA C[C@H](CNC(=O)c1cc2occc2s1)c1ccccn1 1147181580 HACVNCQLQBTQOR-SNVBAGLBSA-N 286.356 3.423 0 50 CGAA Cc1ccc(OC[C@H](O)CN[C@@H](C)CC2(C)CC2)c(C)c1 32578223 NXUOFEBMOXRXAC-JKSUJKDBSA-N 291.435 3.211 0 50 CGAA CCc1cccc2cc([C@@H](O)CNC(C)(C)C)oc12 2269 SSEBTPPFLLCUMN-ZDUSSCGKSA-N 261.365 3.417 0 50 CGAA biogenic,investigational Cc1cc(C)n2nc(SCc3ccccc3)nc2n1 78718 CVADWGBJCPOJPF-UHFFFAOYSA-N 270.361 3.033 0 50 CGAA biogenic COCCCCC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 122270107 WMVJCCCSSFVQGM-GHMZBOCLSA-N 281.318 3.040 0 50 CGAA Cc1[nH]c2ccc(CNc3ncc(F)cn3)cc2c1C 71738826 UUJWXPZQUXZEBG-UHFFFAOYSA-N 270.311 3.326 0 50 CGAA O=C(Nc1ccccc1)N1CC[C@H](Cc2ccncc2)C1 378623045 MVBMAYZPVMPDKT-OAHLLOKOSA-N 281.359 3.178 0 50 CGAA Fc1ccc2oc(N3CC4(CCC4(F)F)C3)nc2c1 334188013 IWYNBYKSIXANBB-UHFFFAOYSA-N 268.238 3.202 0 50 CGAA O=C(c1cccc(C(F)(F)F)c1)N1CCc2ccncc21 334480084 UKFGLDPBRZZFPV-UHFFFAOYSA-N 292.260 3.303 0 50 CGAA O=C(NN1CCCCC1)[C@@H]1CC[C@@H]2CCCC[C@H]2C1 239352606 ACNIAUVWSBSLNP-SOUVJXGZSA-N 264.413 3.110 0 50 CGAA CC(C)Oc1cc(Br)cnc1Cl 225816422 QPWDYXIBSFVGIV-UHFFFAOYSA-N 250.523 3.285 0 50 CGAA CCSCC(=O)N1CCC[C@H]1c1ccc(F)cc1 221355511 XPKWXVPSZXNZTR-ZDUSSCGKSA-N 267.369 3.242 0 50 CGAA COC(=O)c1cc(OC)cc(-c2cccc(OC)c2)c1 97757170 JROJGFISIKEVGP-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CCc1ccc2occ(Cc3nc([C@H]4CCOC4)no3)c2c1 96140474 AAIKKTPUWAQRDB-LBPRGKRZSA-N 298.342 3.473 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@H](C(C)C)n2cccc2)cc1 575444451 AQARNRFEAFKFHE-INIZCTEOSA-N 299.374 3.282 0 50 CGAA OC[C@H](CNCc1cccs1)Cc1ccc(Cl)cc1 1875253836 DEKCTRMIBVGSTJ-ZDUSSCGKSA-N 295.835 3.342 0 50 CGAA COc1cccc(-c2csc(C(=O)CCC(=O)O)c2)c1 1875288927 LNSORLVXLBDFJN-UHFFFAOYSA-N 290.340 3.471 0 50 CGAA Cc1cc2cnccc2cc1OC[C@H]1C[N@@]1CC1CC1 1875379157 NVFVNUCNBQLKHY-VQIMIIECSA-N 268.360 3.016 0 50 CGAA COc1ccccc1Nc1nc2c(s1)C(=O)CCC2 1173839024 FWKWDAVXXAUFRQ-UHFFFAOYSA-N 274.345 3.414 0 50 CGAA c1cncc([C@H]2N(c3ncnc4[nH]ccc34)CC23CCC3)c1 1336726159 MYGLBPUTAPWSQD-CQSZACIVSA-N 291.358 3.085 0 50 CGAA COc1ccccc1C[C@@H]1CCCN1c1nnc(C2CC2)o1 276330886 VMYMNKSJMCRDGE-AWEZNQCLSA-N 299.374 3.167 0 50 CGAA Cn1cnc(-c2cccc(OCC3CCCC3)c2)n1 276607894 RSMAUHWBYXJIJZ-UHFFFAOYSA-N 257.337 3.051 0 50 CGAA COCCc1csc(-c2coc(C(C)(C)C)n2)n1 905017630 KTAMQZSDOANRGF-UHFFFAOYSA-N 266.366 3.285 0 50 CGAA CCCn1nc(C)cc1NC(=O)[C@H]1CCc2ccccc21 1529180924 MWGBKHINNCQKNT-HNNXBMFYSA-N 283.375 3.270 0 50 CGAA Cc1c(F)ccc(-c2ncc(C(=O)O)cc2Cl)c1O 1772812565 NGYZZJVQRUSIDP-UHFFFAOYSA-N 281.670 3.253 0 50 CGAA CC[C@]12C[C@@H]1CN(C1CCN(Cc3ccccc3)CC1)C2 1772818989 DPHFKOBUOQUINJ-IEBWSBKVSA-N 284.447 3.383 0 50 CGAA Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1 5579618 BQODTXRRZVSKDI-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA CCC(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 12651437 ZAONSKMCLSJYMN-UHFFFAOYSA-N 298.321 3.217 0 50 CGAA CSCC(=O)N1CCC[C@@H](CCc2ccccc2F)C1 14963052 JUYHVPURXDHFPE-ZDUSSCGKSA-N 295.423 3.360 0 50 CGAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccc2Cl)C1 16091696 JTIHKSBQWBGAQN-PHIMTYICSA-N 287.812 3.007 0 50 CGAA COC(=O)/C(C#N)=C/c1ccc(Sc2ccccc2)n1C 2597184 VLRRFACYZXUKSH-ZRDIBKRKSA-N 298.367 3.256 0 50 CGAA Cc1cc(-c2noc([C@@]34CCCC[C@@H]3NCC4)n2)c(C)o1 904695949 VWTJJDCKNYEHEO-XJKSGUPXSA-N 287.363 3.120 0 50 CGAA CCc1c(C(=O)N=c2ccc(C(C)C)n[nH]2)csc1C 2325814105 UZYSUVVRHOTSCW-UHFFFAOYSA-N 289.404 3.207 0 50 CGAA CCC[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 30478 VCMVVAQMAWQYBS-CYBMUJFWSA-N 294.826 3.425 0 50 CGAA O=Cc1ccc2oc(C(=O)c3ccccc3)cc2c1 163451 CLAPHTYIBWGUCN-UHFFFAOYSA-N 250.253 3.476 0 50 CGAA Cc1cc(C)nc(SCSc2nc(C)cc(C)n2)n1 310640 JXUZLBYMTFMEBL-UHFFFAOYSA-N 292.433 3.342 0 50 CGAA COc1ccccc1C(=O)Nc1cc2ccccc2oc1=O 348738 HXKIXANWEUKUOS-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA O=c1c2ccccc2nc(-c2ccco2)n1-c1nccs1 351490 JBAVBCTVCLTRNT-UHFFFAOYSA-N 295.323 3.102 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccc(Cl)c1 372242 IASQCMHOTKBIGQ-RYUDHWBXSA-N 281.739 3.170 0 50 CGAA COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1 407251 RXEBQEQIGQKXJF-UHFFFAOYSA-N 273.313 3.234 0 50 CGAA Cc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 475197 QSIVRVSNLQVXQT-DLBZAZTESA-N 265.356 3.415 0 50 CGAA O=C(Nc1cccnc1)c1csc2c1CCCC2 616168 KRODVEIIFPRHOS-UHFFFAOYSA-N 258.346 3.274 0 50 CGAA O=C(O)c1cc(Br)cc(Br)c1F 2506852 SDWUPFWGSABRHB-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA CCCOc1ccc(OCc2ccc3c(n2)NCC3)cc1 2356158377 ZNQQSYYRZDOFDH-UHFFFAOYSA-N 284.359 3.417 0 50 CGAA CC(C)OCCCNC(=O)Nc1cccc(Cl)c1 3612252 SQXBFOBPIKQGAK-UHFFFAOYSA-N 270.760 3.277 0 50 CGAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1[N+]#N 4521467 KBYWCGCRACQITA-UHFFFAOYSA-O 284.295 3.441 0 50 CGAA in-vitro CCO[C@@H]1C[C@@H](N(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1(C)C 225382546 YCMDMOPTIVGOBU-VQJWOFKYSA-N 279.424 3.085 0 50 CGAA O=C([C@H](F)C(F)(F)F)N(Cc1ccccc1)C1CC1 225471466 XLSZAUUSNDRDPC-NSHDSACASA-N 275.245 3.078 0 50 CGAA Cc1cc(CN(C)C2CCN(c3ccccc3)CC2)on1 225843923 TYAHRTVUJZWSJZ-UHFFFAOYSA-N 285.391 3.084 0 50 CGAA CC(C)CN(Cc1ccc2c(c1)CCO2)Cc1cnn(C)c1 55167094 SUQLJUCNSSNSBP-UHFFFAOYSA-N 299.418 3.013 0 50 CGAA CSc1nc2nccc(-c3ccccc3Cl)n2n1 57530956 NIGKRPWRPLTAGI-UHFFFAOYSA-N 276.752 3.167 0 50 CGAA Cc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccccc1C 20276221 MUPOLDPFLYMOIN-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA C[C@H](Cc1cccs1)NC(=O)C1[C@@H]2CCCC[C@@H]12 230090583 CDDJXLLFTBUZPK-RAIGVLPGSA-N 263.406 3.232 0 50 CGAA O[C@]1(c2ccccc2)c2ccccc2-c2ncccc21 3880407 XIPFAOMNSVCXJG-GOSISDBHSA-N 259.308 3.346 0 50 CGAA biogenic CCn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cc1 4784920 NYRPHMQAYCIOGJ-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA COC[C@@H]1CCCCN1Cc1cnc(-c2ccccc2)nc1 215450933 ZUELZLTZYPDBIL-KRWDZBQOSA-N 297.402 3.145 0 50 CGAA CC(C)C1=NO[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 32598088 XAZKIOLCCWYUIN-GFCCVEGCSA-N 275.283 3.349 0 50 CGAA Clc1c2c(nc3c(Br)cnn13)CCCC2 71475594 OPNRDHMRLAFRGD-UHFFFAOYSA-N 286.560 3.024 0 50 CGAA O=C(O)[C@@H]1C[C@H]1c1cc(Br)ccc1Cl 236450886 SFKAIFMMKOLJPD-POYBYMJQSA-N 275.529 3.291 0 50 CGAA Cc1c[nH]nc1CNC1CCN([C@@H](C)c2ccccc2)CC1 368093270 PXBRDAKFUNGBJH-HNNXBMFYSA-N 298.434 3.033 0 50 CGAA CSc1cccc(N(C)C(=O)[C@H](N)c2ccccc2)c1 156190333 DQZBDGBQDDMZNE-OAHLLOKOSA-N 286.400 3.071 0 50 CGAA Cc1cccc(NCc2cccc(Cn3ccnc3)c2)n1 157025500 VWLGVDQFIIRGKT-UHFFFAOYSA-N 278.359 3.247 0 50 CGAA COc1ccc(C[C@@H](C)C(=O)Nc2cnc(C)s2)cc1 340304307 WGRBOGDYNHXWSE-SNVBAGLBSA-N 290.388 3.277 0 50 CGAA Cn1nccc1CN1C[C@@H](c2ccccc2)C(C)(C)C1 130344834 MPLYSRZPFSKRFV-INIZCTEOSA-N 269.392 3.046 0 50 CGAA C[C@@H]1c2ccccc2CN1C(=O)c1n[nH]c2ccccc12 341028979 SVDNTEXTBOHQGX-LLVKDONJSA-N 277.327 3.280 0 50 CGAA CC[C@H](C(=O)O)N1CCc2cc(C(C)(C)C)ccc2C1 241126187 JKDMECIBCAXKHY-OAHLLOKOSA-N 275.392 3.205 0 50 CGAA O=C(c1cc(Cl)c[nH]1)N1CCCC[C@H]1c1cccnc1 426428299 SVHAGCGDYNGAGB-AWEZNQCLSA-N 289.766 3.431 0 50 CGAA c1cn(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cn1 96132114 RIKGVHYOBJFYLA-UHFFFAOYSA-N 278.311 3.327 0 50 CGAA CC(C)N1CC[C@H](CN(C)CCSc2ccccc2)C1 299794160 IZRPOXGMGSUIKF-MRXNPFEDSA-N 292.492 3.441 0 50 CGAA Cc1n[nH]cc1-c1cc(Br)ccc1F 725272083 MDMCYYUIJNDYGV-UHFFFAOYSA-N 255.090 3.287 0 50 CGAA CSCCC(=O)NCC[C@H]1CCCCN1C1CCCC1 584887618 PTICUZBCQAMGCQ-OAHLLOKOSA-N 298.496 3.043 0 50 CGAA C[C@H](NC1CCN(C)CC1)c1coc2ccccc12 863982334 CYQGGROKARMHHU-LBPRGKRZSA-N 258.365 3.178 0 50 CGAA CC[C@H](CCN)C(=O)N[C@H](C)c1cccc2ccccc12 1875281405 SXBMFYPTSBALCA-ZIAGYGMSSA-N 284.403 3.392 0 50 CGAA Cc1cc(NCc2nc(CO)cs2)c2cccnc2c1C 1560379440 FJVZUTLFPUPZSR-UHFFFAOYSA-N 299.399 3.413 0 50 CGAA Cc1cc([C@@H](C)NC(=O)c2ccc(C(=O)O)o2)c(C)s1 132662306 ZTMARVPKRBUSCI-MRVPVSSYSA-N 293.344 3.147 0 50 CGAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CCC12CCCCC2 1775956436 BMKQKRZVWGYNGV-GFCCVEGCSA-N 297.395 3.421 0 50 CGAA C[C@@H]1CN(Cc2ccccn2)C[C@@H](c2ccsc2)O1 246674591 YPDNFCXXDJPFMY-DOMZBBRYSA-N 274.389 3.105 0 50 CGAA C[C@H](CC(=O)N1CCc2cc(F)ccc21)c1ccncc1 669892941 GGWGLMXZJLGVPB-GFCCVEGCSA-N 284.334 3.304 0 50 CGAA CC(C)(C)OC(=O)CC[C@@H]1CNc2ccccc2C1 675050239 MILOCAMKWNKFJS-LBPRGKRZSA-N 261.365 3.393 0 50 CGAA CCc1nc(CNc2ccncc2Cl)cs1 195575225 CYGGJNUCSQYULE-UHFFFAOYSA-N 253.758 3.366 0 50 CGAA O=C(/C=C/c1cccs1)Nc1ccc2c(c1)OCO2 376561 UPGBIWHNHHVHMM-GQCTYLIASA-N 273.313 3.129 0 50 CGAA CC(C)(C)c1ncn(CCOc2ccc(F)cc2Cl)n1 328593512 CROWEKSQMPRKTE-UHFFFAOYSA-N 297.761 3.447 0 50 CGAA O=C=Nc1ccc(OC(F)(F)F)c(Br)c1 146173586 PMUPSJLZSIAEEF-UHFFFAOYSA-N 282.015 3.315 0 50 CGAA COc1ccc(CCCNC(=O)c2cccc(OC)c2)cc1 13675919 SVEFTZGRHBIWHF-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA Cc1nc2ccc(-n3ccnc3-c3nccn3C)cc2s1 1857685406 VOPGCXDOYSOSBE-UHFFFAOYSA-N 295.371 3.191 0 50 CGAA O=Cc1cnccc1-c1cccc(Br)c1 2574312 XRKWGCMKURRWTH-UHFFFAOYSA-N 262.106 3.324 0 50 CGAA in-vitro CC1(CCc2nc(-c3cc[nH]c4nccc3-4)no2)CC1 904086737 NLAKQOMHYYOZAO-UHFFFAOYSA-N 268.320 3.297 0 50 CGAA Cc1cc(NC(=O)N2CCC[C@@H]3C[C@@H]32)cnc1Cl 806343333 CFAIHMXRBXKSDD-KOLCDFICSA-N 265.744 3.060 0 50 CGAA O=Cc1cccc(Cl)c1Sc1cnccn1 236030195 HOKQNWHYNUHQLX-UHFFFAOYSA-N 250.710 3.094 0 50 CGAA Clc1ccncc1CN1CC[C@@H](Oc2ccccc2)C1 670473261 BJXDXIPGVRZECP-OAHLLOKOSA-N 288.778 3.388 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)[C@@H]3[C@@H](C)[C@H]3C)cc2)c1C 2325784801 KJMPOPLKSOZDFS-CDMJZVDBSA-N 283.375 3.330 0 50 CGAA CCN1C[C@@H](c2ccccc2)N=C1N(C)Cc1ccoc1 2325864062 FTMJCSFVSPZOPV-INIZCTEOSA-N 283.375 3.144 0 50 CGAA CC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 292761 QMZOBRFDRYVKNP-UHFFFAOYSA-N 280.538 3.198 0 50 CGAA O=C(Nc1cccc(F)c1)N1CCc2ccccc2C1 869324 HFOAJBBABULLFI-UHFFFAOYSA-N 270.307 3.416 0 50 CGAA CC(C)C(=O)Nc1ncc(Cc2ccccc2)s1 1079169 GCGBJMNFAQNFPA-UHFFFAOYSA-N 260.362 3.328 0 50 CGAA O=C1O[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2O1 1600356 ZCTOFPCNAIITEW-CKUJCDMFSA-N 264.280 3.181 0 50 CGAA CC1(C)OC(=O)Nc2ccc(Br)cc21 2016193 JRXGULDSFFLUAO-UHFFFAOYSA-N 256.099 3.246 0 50 CGAA in-man CC[C@@H](NC(=O)OC)C12CC3CC(CC(C3)C1)C2 4180301 BDYCKCXMZTZXMN-OEXLFXSVSA-N 251.370 3.337 0 50 CGAA COc1ccc([C@@H]2O[C@@H]2C(=O)O)cc1Oc1ccccc1 4831036 TZIYJBGYEOQLPT-GJZGRUSLSA-N 286.283 3.012 0 50 CGAA COc1ccc(NC(=O)NC2CCC(C)CC2)c(OC)c1 6699837 YMUVZGZSZBVMGK-UHFFFAOYSA-N 292.379 3.404 0 50 CGAA CCc1ccc(CCC(=O)NCc2ccco2)cc1 10338280 CEGQSPJNSCCENX-UHFFFAOYSA-N 257.333 3.091 0 50 CGAA CNCc1nc(C)c(Cc2ccc(F)cc2F)s1 416399085 GJDJREDHILUFJE-UHFFFAOYSA-N 268.332 3.040 0 50 CGAA Fc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55543096 VOONTWFRLJYNOE-UHFFFAOYSA-N 270.351 3.148 0 50 CGAA CC/C=C/CC(=O)N(CC)CCOc1ccccc1F 55269886 IFJTWIZUSDXZKU-AATRIKPKSA-N 279.355 3.409 0 50 CGAA CC(=O)c1cc(CN(Cc2noc(C)n2)C(C)C)cs1 65506250 VCCIYPAAPQSHQY-UHFFFAOYSA-N 293.392 3.053 0 50 CGAA Cc1cnn(CCCN[C@H](C)CCc2ccccc2)c1 65417103 DCCARDZZYSOYTK-MRXNPFEDSA-N 271.408 3.193 0 50 CGAA CC(C)Oc1cccc(-c2csc(C(N)=O)c2)c1 67817409 ARMIDTGPHSQKTN-UHFFFAOYSA-N 261.346 3.301 0 50 CGAA CCN(CC1CCC1)C(=O)c1c[nH]c(C(F)(F)F)c1 352467019 HRSANRQEXJFGBI-UHFFFAOYSA-N 274.286 3.296 0 50 CGAA O=C(c1ccccc1)c1cc(Cl)ccc1-n1cnnc1 39190073 LLVFXKRKLRMCRG-UHFFFAOYSA-N 283.718 3.152 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1F 2749489 ITJYHBXAGLIEHT-UHFFFAOYSA-N 284.237 3.215 0 50 CGAA CC(C)(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2 3878322 ABUVAJPAUNKDEW-UHFFFAOYSA-N 297.402 3.050 0 50 CGAA biogenic O=C1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2C1 4831216 LEXXFFUKMREIKL-FHSNZYRGSA-N 294.398 3.456 0 50 CGAA biogenic CC(C)(C)C1=NN(c2nc3ccccc3s2)C(=O)C1 5283936 YWCYQGJDKLVKNW-UHFFFAOYSA-N 273.361 3.435 0 50 CGAA C/C(=C\C(=O)O[C@H]1C[C@H]2CC[C@H]1C2)c1ccncc1 254491862 QHYVWNFSELIIMW-IJOIQHGQSA-N 257.333 3.217 0 50 CGAA OC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1 34927133 XIVYMLCUZKNTGQ-WMZOPIPTSA-N 285.362 3.034 0 50 CGAA CC(C)Oc1ncccc1NC(=O)N1CCC(C)(C)C1 175203475 ZULLRCCYWBKICF-UHFFFAOYSA-N 277.368 3.133 0 50 CGAA O=C(Nc1cccc2ccsc12)N1CCSCC1 334416316 NVHDYPOTNUDMEA-UHFFFAOYSA-N 278.402 3.482 0 50 CGAA CCc1ccc(-c2nccn2CC2(CO)CCC2)cc1 72462821 FIWIPIQSKVHWMF-UHFFFAOYSA-N 270.376 3.275 0 50 CGAA COc1cccnc1NC(=O)c1sccc1Cl 240569420 HANLELAVVZOUDZ-UHFFFAOYSA-N 268.725 3.057 0 50 CGAA C[C@@H](C(=O)N(C)Cc1ccsc1)n1cnc2ccccc21 48104186 JRCYKQFCMBWVRK-LBPRGKRZSA-N 299.399 3.317 0 50 CGAA COc1c(F)cc(C(=O)O)cc1OCc1ccccc1 88247808 JIROKJOISFYJFF-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA COc1ccc(-c2n[nH]c(C(C)C)n2)c2ccc(C)nc12 426422067 XQGVPCPOWJSHGG-UHFFFAOYSA-N 282.347 3.460 0 50 CGAA CNc1nc(N2CCc3ccccc3C2)nc2ccccc12 86004801 SPLZMBGZQJLISR-UHFFFAOYSA-N 290.370 3.234 0 50 CGAA O=C(O)[C@H]1Sc2ccccc2N=C1c1ccccc1 40354837 WIFDWIFDEAHTNP-AWEZNQCLSA-N 269.325 3.366 0 50 CGAA COC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 43763908 CGUGCZSRPDCLBT-QGZVFWFLSA-N 267.372 3.329 0 50 CGAA COc1ccc(-c2ccc(-c3cnco3)cc2)c(OC)n1 96138669 GHZMBBMHAUREGK-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA Cc1nn(-c2ccccc2)cc1CN(C)C[C@@H]1CCCCO1 92427508 IBXWXOLAFNHGNU-SFHVURJKSA-N 299.418 3.182 0 50 CGAA CCc1cccc(N(C#N)Cc2cncc(F)c2)c1 185196981 JYHOALDWPROOLC-UHFFFAOYSA-N 255.296 3.271 0 50 CGAA Cc1cccc2c(=O)n([C@@H](c3cccnc3)C(C)C)cnc12 670472590 PSZGOCVOAIYECU-QGZVFWFLSA-N 293.370 3.345 0 50 CGAA C[C@@H](CNc1ccc(C(F)(F)F)cc1F)[C@@H](C)O 1875360549 DJDGYEMKDKEMNK-JGVFFNPUSA-N 265.250 3.273 0 50 CGAA CSc1ccc(-c2nc(=O)c3ccccc3[nH]2)s1 1875339623 QNEKAWQSRDVHEA-UHFFFAOYSA-N 274.370 3.374 0 50 CGAA CC[C@H]1C=CCN1C(=O)CCc1nc2ccc(C)c(C)c2[nH]1 952977052 IZTGVIDXBNCGBE-AWEZNQCLSA-N 297.402 3.289 0 50 CGAA O=Cc1ccc(Br)c(C(F)(F)F)c1 36533313 JPNOSHZBKVMMSB-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro C=CC(=O)NCCc1csc2sc(C)cc12 1775999266 FWUJVNJEFKBOBN-UHFFFAOYSA-N 251.376 3.116 0 50 CGAA OC1(CNc2ncnc3ccc(F)cc23)CCCCCC1 301267307 FWAKYKWKBRTJPA-UHFFFAOYSA-N 289.354 3.266 0 50 CGAA O=C(C1=CCCCCC1)N1CCC(c2ccn[nH]2)CC1 170083892 HXUZGDMCNZUDAM-UHFFFAOYSA-N 273.380 3.006 0 50 CGAA CC(C)(O)Cn1nc(CCCc2ccccc2)oc1=S 170644101 ORYAZKCQUUCEIC-UHFFFAOYSA-N 292.404 3.152 0 50 CGAA CO[C@]1(C)CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2C)C1 279478873 OEIFBNRXZKMXPY-LZLYRXPVSA-N 287.403 3.126 0 50 CGAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2CCCCO2)n1 190384250 QXVVTIKYSSSUJQ-SRVKXCTJSA-N 280.368 3.230 0 50 CGAA CCC(C)(C)C(=O)NCc1c(C(=O)O)oc2ccccc12 737774175 JAQFTLYOAYFLOD-UHFFFAOYSA-N 289.331 3.183 0 50 CGAA CNC[C@@H](CCOc1ccccc1)c1ccccc1 88097181 HVFFIBJHEBOVNW-MRXNPFEDSA-N 255.361 3.459 0 50 CGAA Cc1cnc(C)c(-c2cnc3cc(F)ccc3c2)n1 1857737388 KGZFPTDWSBNEMT-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA COC(OC)c1ccc(NC(=O)C(C)(C)C)c(Cl)n1 35270489 IBYNTMNMQOXZNC-UHFFFAOYSA-N 286.759 3.011 0 50 CGAA in-vitro CC[C@]12C[C@H]1CN(C1CCN(Cc3ccccc3)CC1)C2 1772818992 DPHFKOBUOQUINJ-PKOBYXMFSA-N 284.447 3.383 0 50 CGAA Cc1ccc(C)c([C@H](C)Nc2ncc(F)c(N(C)C)n2)c1 1772702988 AVXPPJBNCCAZLV-LBPRGKRZSA-N 288.370 3.472 0 50 CGAA c1ccc(Cc2cn(C3CCN(C4CCC4)CC3)nn2)cc1 19799401 MWALKJGSLSWRJW-UHFFFAOYSA-N 296.418 3.058 0 50 CGAA C/C=C/c1ccc(OCCn2ccnc2)c(OC)c1 4385929 SLLLFMCBPPALQH-ONEGZZNKSA-N 258.321 3.004 0 50 CGAA Cc1cccc2c(C(=O)O)cc(-c3ccccn3)nc12 2521467 OCXAIJJVNVWYHI-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA in-vitro Nc1ccc(O)c(-c2nc3cccc(Cl)c3o2)c1 1857525818 ZZLWSXYRWYOEBB-UHFFFAOYSA-N 260.680 3.436 0 50 CGAA Clc1cccc(OCCCCn2ccnc2)c1 13284774 FZPYDFLENGOBGI-UHFFFAOYSA-N 250.729 3.396 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1cccs1)CC(=O)N2 94974 WJTOHGOOLPRBHX-SNVBAGLBSA-N 289.356 3.239 0 50 CGAA CCOc1ccc(-c2cn(-c3ccc(C)nc3)nn2)cc1F 2325818285 IPVRCIDHXKBTCO-UHFFFAOYSA-N 298.321 3.176 0 50 CGAA CCN(C(=O)Cc1ccccc1OC)c1ccccc1 30161 XOMZPLBRAUZRBF-UHFFFAOYSA-N 269.344 3.291 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C)c2)n1 367717 ZMLGUBIPNVPDQZ-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA Cc1cc2ncn(CC(=O)Nc3ccccc3)c2cc1C 420262 XBHMZVHSAMZICY-UHFFFAOYSA-N 279.343 3.292 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1 466562 SVIGACCCRFBKMR-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA Cc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1 892559 NHTBNCSLPSFDFZ-LRDDRELGSA-N 283.327 3.162 0 50 CGAA Cc1ccc(OCCCC(=O)Nc2nccs2)cc1 1773372 DCRDHGMVXLIBOR-UHFFFAOYSA-N 276.361 3.249 0 50 CGAA O=Cc1ccc(OCCCCN2CCCCC2)cc1 2845670 ZAVGXBKQPFBCEJ-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA CSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2 4348813 XOXHNCQEJNHCDW-UHFFFAOYSA-N 270.375 3.323 0 50 CGAA CCn1cnc2cc(NC(=O)COc3ccccc3)ccc21 4941505 PLZAFBAYHDMQOK-UHFFFAOYSA-N 295.342 3.074 0 50 CGAA Cc1ccc(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)c(C)c1 7811610 PENUHVRODHXGRI-KBPBESRZSA-N 274.408 3.220 0 50 CGAA CCOc1ccc(-c2nc3c(C)cccc3[nH]2)cc1CO 55413525 AHKPXGOKPWAQCB-UHFFFAOYSA-N 282.343 3.429 0 50 CGAA COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCc1cccs1 247862152 WLERMCPYJVORCQ-YUELXQCFSA-N 293.432 3.097 0 50 CGAA CCCc1nccn1-c1ccc(C(=O)C2CC2)cc1 65526891 LOTULQFLRMMVBI-UHFFFAOYSA-N 254.333 3.418 0 50 CGAA C[C@@H](NC(=O)c1cccc(F)c1)[C@@H]1C[C@H]2CC[C@H]1C2 101704690 HCIBVZWLKRLCDB-YXMPFFBPSA-N 261.340 3.380 0 50 CGAA Brc1sccc1I 34573564 YDISVLUEVDWDIO-UHFFFAOYSA-N 288.935 3.115 0 50 CGAA CCOc1ncccc1-c1ncnc2scc(C)c12 67758141 STSQWVOGWSFUJI-UHFFFAOYSA-N 271.345 3.460 0 50 CGAA COC(C)(C)C[C@H](C)NCc1nc2cc(C)c(C)cc2[nH]1 67982080 KFHOIRSEBOYTIH-ZDUSSCGKSA-N 289.423 3.473 0 50 CGAA Cc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccccc1 28580348 SGRDMVSFDBMYKW-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA Cc1nc(C)c(-c2nccn2-c2ccc3cn[nH]c3c2)s1 67755644 HSTNLVVNBYLVIF-UHFFFAOYSA-N 295.371 3.489 0 50 CGAA CC(=O)N1N=C(c2cccc(O)c2)C[C@H]1c1cccc(C)c1 252494140 NMEJNFIGZJLLDO-SFHVURJKSA-N 294.354 3.398 0 50 CGAA CCc1ccc(O[C@@H](C)C(=O)NCc2cccs2)cc1 6709569 MMHNOGNMXZQJBF-LBPRGKRZSA-N 289.400 3.394 0 50 CGAA CC1(C)CCCC[C@@H]1NCCOc1cccc(C(=O)O)c1 232768482 XGUSFFSHCBRZRI-HNNXBMFYSA-N 291.391 3.322 0 50 CGAA O=C(NCc1ccc(C(F)(F)F)cc1F)[C@@H]1CC12CC2 97654136 MVUJUOKWCHLVGT-JTQLQIEISA-N 287.256 3.261 0 50 CGAA CC(C)c1nccc(C(=O)N[C@@H]2CCc3ccccc32)n1 426444842 BWIMGSLNAGWARQ-CQSZACIVSA-N 281.359 3.017 0 50 CGAA O=Cc1c(-c2ccc(F)cc2)nn2ccnc(Cl)c12 96530792 JLOHNCSXZYDRMP-UHFFFAOYSA-N 275.670 3.001 0 50 CGAA CCc1cc(CN(C)[C@H](C)Cc2ncccc2C)on1 244691884 JKUHMXVUVXKUOZ-CYBMUJFWSA-N 273.380 3.003 0 50 CGAA Cc1cccnc1[C@@H](NC(=O)CCC(F)(F)F)C1CC1 299783140 FERJPRFAHBEWFS-ZDUSSCGKSA-N 286.297 3.300 0 50 CGAA CC[C@H](NC(=O)c1cc[nH]c1C)c1nc(C)c(C)s1 584887195 OUJMGQRWHYGTHQ-LBPRGKRZSA-N 277.393 3.278 0 50 CGAA CC(C)(C)OC(=O)N[C@H](CN)c1cc(F)cc(Cl)c1 698206848 IDLOHTCRNXFCHN-LLVKDONJSA-N 288.750 3.004 0 50 CGAA O=C(Nc1ccc2c(c1)OCC2)N1CCC[C@H]1C1CC1 1875277522 PEUONLLRWSTKBX-AWEZNQCLSA-N 272.348 3.028 0 50 CGAA Cc1cc(Br)cc(NCc2c(C)n[nH]c2C)n1 1337738633 AORCZHRLVZQBBD-UHFFFAOYSA-N 295.184 3.105 0 50 CGAA Cc1nn(C)c(CNC(C)(C)c2c(C)noc2C)c1Cl 894435644 DZBVVNYQVQKSTQ-UHFFFAOYSA-N 296.802 3.012 0 50 CGAA CCC1(NC(=O)Cc2cccc3ccccc23)CCOCC1 408513705 GVUKLSZKLNMSSI-UHFFFAOYSA-N 297.398 3.458 0 50 CGAA CC(C)[C@H]1CN(C(=O)c2ccn(C(C)C)n2)[C@@H]1C(C)C 408520777 WNDWSDAKIAYFIA-UKRRQHHQSA-N 277.412 3.217 0 50 CGAA CC[C@H](C)C[C@H]1NC(=O)N(c2cc(F)cc(Cl)c2)C1=O 566239831 VPMRFENTDKNEMA-QPUJVOFHSA-N 298.745 3.340 0 50 CGAA CCOc1ccc(CN(Cc2cnc(C)cn2)C2CC2)cc1 1506407335 USDBBKSQKFRCEW-UHFFFAOYSA-N 297.402 3.348 0 50 CGAA CC(=O)c1cc(CN(C)C[C@H](O)c2ccccc2)cs1 1506426869 JKIKEKDVNSDJCW-HNNXBMFYSA-N 289.400 3.116 0 50 CGAA O=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Cl)c1 1053170 BVBBJUSRUUSGQQ-UHFFFAOYSA-N 290.702 3.460 0 50 CGAA C[C@]12C[C@H]1CN(c1nc(-c3ccccc3)nc3c1CCC3)C2 1772811979 DFWQIJJMLFIMNL-IFXJQAMLSA-N 291.398 3.479 0 50 CGAA O=C1c2ccccc2C(=O)N1c1ccc2ncccc2c1 5391035 NHMZRXZDYXPWAC-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1 12417551 GRJSHNJANCFLIS-PHIMTYICSA-N 287.812 3.007 0 50 CGAA C[C@@H](CN(C)C)n1ccnc1-c1cccc2ncccc12 1857690408 AZSNAXMDUBBADQ-ZDUSSCGKSA-N 280.375 3.221 0 50 CGAA c1ccc2oc(-c3nccn3[C@H]3CCOC3)cc2c1 1857727968 HMJMKIGKIKDXKN-LBPRGKRZSA-N 254.289 3.258 0 50 CGAA Cc1ccc(Cn2c([C@H](C)O)nc3ccccc32)cc1 210250 FFAYDLWHMRPAHE-ZDUSSCGKSA-N 266.344 3.446 0 50 CGAA O[C@@H]1CCC[C@@]1(NCc1ccccc1)c1ccccc1 337405 SUUCMHHUDJQGKG-QZTJIDSGSA-N 267.372 3.217 0 50 CGAA Cc1cccc(-c2cncc(C(=O)NCc3ccc[nH]3)c2)c1 155148609 SSAANEHEEGJTND-UHFFFAOYSA-N 291.354 3.315 0 50 CGAA Cc1cc(Nc2cccc3ccccc23)nc(N)n1 72437536 VSWBGNKDQYFCLW-UHFFFAOYSA-N 250.305 3.264 0 50 CGAA CCOc1cc(OC)cc(OC)c1C(=O)c1ccccc1 1857795659 HCHKIQHYKMYHCD-UHFFFAOYSA-N 286.327 3.334 0 50 CGAA Cc1ccc2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 148143 NUAYKOBGMTYHIX-UHFFFAOYSA-N 280.279 3.467 0 50 CGAA CC(C)OC[C@H](O)CSc1nc2ccccc2s1 216546 PIVSTAMXNXSHQB-JTQLQIEISA-N 283.418 3.174 0 50 CGAA Cc1nnc(C)c2c(C)n(-c3ccccc3N)c(C)c12 285876 AYTUMDQLEWFJFP-UHFFFAOYSA-N 266.348 3.236 0 50 CGAA CN(C)c1ccc(C2=NN(C=O)[C@H](c3ccccc3)C2)cc1 298115 RDALNUTWYSRSDD-SFHVURJKSA-N 293.370 3.060 0 50 CGAA S=C(Nc1ccc2nccnc2c1)N1CCCCCC1 303159 XJNZEUIJIWDPBL-UHFFFAOYSA-N 286.404 3.203 0 50 CGAA CC(=O)Nc1ccccc1-c1ccccc1NC(C)=O 431813 AYAUMNGNJKRQKS-UHFFFAOYSA-N 268.316 3.270 0 50 CGAA COc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c(OC)c1 433185 CEKUNWUXBYSWNB-GJZGRUSLSA-N 297.354 3.446 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)Cc1cccs1 1055555 UNMIKNKEZHVKGA-LLVKDONJSA-N 257.358 3.268 0 50 CGAA O=C(Nc1ccncc1)c1cc(F)c(F)cc1Cl 1064176 YICOIZROVJTFHA-UHFFFAOYSA-N 268.650 3.266 0 50 CGAA Cc1ccc(-c2nc3ccccn3c2C=O)cc1C 1527064 XVTGUFQZHCNDGV-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA CCCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1 2028379 IUSZPBINXWIYTP-UHFFFAOYSA-N 258.273 3.326 0 50 CGAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NC2CCCCCC2)C1 2797382 BYQUTFYMDFZJDE-LSDHHAIUSA-N 293.407 3.273 0 50 CGAA CC(C)CNC(=O)[C@@H](C)SCc1ccccc1 2961522 NEUHFKZNPDCCIH-GFCCVEGCSA-N 251.395 3.081 0 50 CGAA COc1ccc(-c2ccc(C(=O)O)o2)cc1Cl 4705265 SZXPTYONCGXZNJ-UHFFFAOYSA-N 252.653 3.307 0 50 CGAA CC[C@@H](C)c1ccc(NC(=O)NC2CCN(C)CC2)cc1 6728973 DACUVBKYXDHFGO-CYBMUJFWSA-N 289.423 3.416 0 50 CGAA O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1 8699177 PBJFFDZRBFEUPB-DLBZAZTESA-N 299.345 3.126 0 50 CGAA O=C(O)Cc1ccccc1-n1ccc(-c2ccccc2)n1 67514590 YFCZXRHKRSPNLJ-UHFFFAOYSA-N 278.311 3.166 0 50 CGAA O=C(O)c1ccc(-c2cnn([C@@H]3CCCCO3)c2)s1 221243605 NXGOCJPBFRHGQR-LBPRGKRZSA-N 278.333 3.009 0 50 CGAA O=c1cccc(-c2ccc(Br)cc2)o1 193262 RKQXNSHCHMGYPP-UHFFFAOYSA-N 251.079 3.069 0 50 CGAA biogenic COc1ccc2nc(Nc3nc(C)cc(C)n3)nc(C)c2c1 276490 NVNKPXJRDXGKAP-UHFFFAOYSA-N 295.346 3.097 0 50 CGAA CCOc1ccc(NC(=O)c2c(Cl)c(C)nn2C)cc1 2761081 UBRIDEGGXFOCFJ-UHFFFAOYSA-N 293.754 3.033 0 50 CGAA COc1ccc(-c2cc([C@@](C)(O)c3cccnc3)on2)cc1 6658004 VZENESLJWVMNAX-KRWDZBQOSA-N 296.326 3.001 0 50 CGAA CCCOc1cccc(C(=O)N[C@H](C)c2ccncc2)c1 6715550 RPQGQMGHHLYEDV-CYBMUJFWSA-N 284.359 3.361 0 50 CGAA O=C(Nc1cccnc1)c1cc(-c2ccccc2F)no1 6783107 FFGRAMQXWXSFGG-UHFFFAOYSA-N 283.262 3.128 0 50 CGAA Cc1nn(C)c(C)c1C(=O)N1C[C@H]2CC[C@H]1c1ccccc12 328586443 XEFFJKWFPNGBKN-CJNGLKHVSA-N 295.386 3.111 0 50 CGAA CO[C@H]1CCCN(Cc2[nH]c3ccccc3c2Cl)C1 215585025 SULXUHBGBDUNFI-NSHDSACASA-N 278.783 3.432 0 50 CGAA COC(=O)C[C@@H]1CCCN(Cc2ccc(F)cc2F)CC1 241144859 JTRZUQOKFBARKS-GFCCVEGCSA-N 297.345 3.130 0 50 CGAA O=C(C1CCC(C(F)(F)F)CC1)N1C[C@@H]2CCC[C@H]21 334314079 OOIFDXZGADAMTK-POSLAHMBSA-N 275.314 3.366 0 50 CGAA CC(C)(C)C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 221035666 IITXQZRWYQUZCN-GHMZBOCLSA-N 285.384 3.133 0 50 CGAA Cc1ncc(C(=O)N2CCC(c3ccccc3)CC2)s1 335815435 UEVLYKAIPHZABY-UHFFFAOYSA-N 286.400 3.471 0 50 CGAA CC(C)n1ccnc1-c1nccn1CCOc1ccccc1 71767728 LSVVFFSJSLLFAX-UHFFFAOYSA-N 296.374 3.407 0 50 CGAA CC[C@H]1CN(C(=O)c2cncc(F)c2)c2ccccc2O1 132145949 ZIXGEONJWFARRM-ZDUSSCGKSA-N 286.306 3.039 0 50 CGAA CC(C)c1ncc(C(=O)N(C)[C@H](C)c2ccccn2)s1 178936984 YKXQHRPLHWGROS-LLVKDONJSA-N 289.404 3.495 0 50 CGAA Cc1ccc2ncccc2c1-c1nc(N(C)C)ns1 426563234 IMJUIZJMFUXAAL-UHFFFAOYSA-N 270.361 3.128 0 50 CGAA CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1[O] 95498615 MJEDTBDGYVATPI-UHFFFAOYSA-N 276.356 3.211 0 50 CGAA CCCc1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)no1 95351968 VKFAXSXSAVXOCS-UHFFFAOYSA-N 295.302 3.220 0 50 CGAA Cc1nnc(CSCc2c(F)cccc2F)o1 182861927 CMNJPEKKECGPRQ-UHFFFAOYSA-N 256.277 3.090 0 50 CGAA CCN(C[C@H]1CCCCO1)C(=O)c1ccc(O)c(Cl)c1 252500090 SNAOPQXFRCFNDM-GFCCVEGCSA-N 297.782 3.077 0 50 CGAA OCc1ccccc1-c1cccc([C@@H]2CCCN2)c1 629740367 DJOTWKGULMMZGQ-KRWDZBQOSA-N 253.345 3.270 0 50 CGAA O=C(NCC[C@@H]1CCCOC1)Nc1cccc(Cl)c1 299777914 RCWYYQIZPNCXIX-NSHDSACASA-N 282.771 3.278 0 50 CGAA Cc1nn(C)c2[nH]c(-c3cc4ccccc4o3)nc12 825649934 ZTNDDSOJTVQHDB-UHFFFAOYSA-N 252.277 3.018 0 50 CGAA CN(C(=O)C1[C@H]2CCC[C@H]12)c1cnc2ccccc2c1 685939557 ZISKFIXORYMCCV-KBPBESRZSA-N 266.344 3.244 0 50 CGAA Cc1nc2c(s1)[C@@H](N(C)C(=O)OC1CC1)CCC2 952995197 DEPSWHYQAKFOKC-NSHDSACASA-N 266.366 3.060 0 50 CGAA Cc1ccc2c(CC(=O)NCC(F)(F)F)coc2c1C 16606817 PDLPRVYVLFZBTD-UHFFFAOYSA-N 285.265 3.271 0 50 CGAA COc1nsc(CO)c1-c1cccc(CSC)c1 952878283 CAOUDXFWQABGQP-UHFFFAOYSA-N 281.402 3.174 0 50 CGAA Cc1cc(NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)cnc1C 893809197 NOFRWXUURYWZPI-YESZJQIVSA-N 278.355 3.223 0 50 CGAA C[C@H](CC(=O)N1CCc2cc(C(F)(F)F)cnc21)C1CC1 1776006806 WDRJGRDHZQIWOZ-SECBINFHSA-N 298.308 3.426 0 50 CGAA C[C@@H](CN1CC[C@@H](Oc2ccncc2)C1)c1ccccc1 222126380 CADOTINMNIQEPF-MAUKXSAKSA-N 282.387 3.338 0 50 CGAA CCc1ccc(-c2noc(C(=O)N3CCC(C)CC3)n2)cc1 170615961 NSYDVTMMNKQVGF-UHFFFAOYSA-N 299.374 3.171 0 50 CGAA CCOc1cccc([C@@H](C)NCc2nc(C)c(C)[nH]2)c1 657336518 VPGNHOFXNRKAGD-CYBMUJFWSA-N 273.380 3.276 0 50 CGAA Cc1ccc([C@H]2CCCCN2C(=O)c2ccc(CO)cc2)o1 669142758 XVIXHWDHWGOPNP-MRXNPFEDSA-N 299.370 3.448 0 50 CGAA O=C(NC[C@@H](O)c1ccccc1)Nc1ccc(C2CC2)cc1 772564938 AZAWOOKXFDVQLE-QGZVFWFLSA-N 296.370 3.419 0 50 CGAA CCCc1cnc(C)nc1N1CCOc2ccccc2C1 1704302736 RZTRSMHTLRMZFS-UHFFFAOYSA-N 283.375 3.137 0 50 CGAA COc1ccc(-c2cc(-c3ccc(OC)cc3O)n[nH]2)cc1 5014418 ORDHEXKKSSOYHG-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA O=C(O)CCc1ncc(-c2ccc(Br)cc2)o1 12954809 JLFDJAGKPSZXGN-UHFFFAOYSA-N 296.120 3.121 0 50 CGAA O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cccnc1 16578049 INJZLBTXGNKFHX-UHFFFAOYSA-N 299.349 3.463 0 50 CGAA CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2 18116872 HRNWUCRQFANYOL-UHFFFAOYSA-N 286.400 3.426 0 50 CGAA FC1(F)CCN(c2cnccc2C(F)(F)F)CC1 169725744 LWKTZVJHUIASMQ-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA Cc1ccc(C2=N/C(=C\c3ccccc3)C(=O)O2)cc1 4644578 CQBYEKYOZUQQPY-PTNGSMBKSA-N 263.296 3.340 0 50 CGAA CCC=C(F)c1nc(-c2cnn3c(C)cc(C)nc23)no1 1857528375 YAYUEWOFRCSEDA-UHFFFAOYSA-N 287.298 3.117 0 50 CGAA COc1cnc(C)cc1C(=O)NCc1cc2ccccc2o1 1857676131 ORZHYXMTFHJECO-UHFFFAOYSA-N 296.326 3.075 0 50 CGAA Cc1noc(C)c1CCCN[C@@H](C)c1cccc(O)c1 225668086 WXCNKUVIJWPEFW-NSHDSACASA-N 274.364 3.280 0 50 CGAA NC(=O)c1cc(-c2cnc3cc(F)ccc3c2)ccc1F 1875245357 WHMZFMBOQAUXBE-UHFFFAOYSA-N 284.265 3.279 0 50 CGAA Cc1ccc2ncnc(NCc3cccc(C)n3)c2c1 301080340 FVDGTKFWSWXURQ-UHFFFAOYSA-N 264.332 3.254 0 50 CGAA Nc1c(-c2ccccc2)cnn1-c1ccc(F)cc1F 215851287 SMOUMAKXZOKMTH-UHFFFAOYSA-N 271.270 3.400 0 50 CGAA in-vitro O=C(c1nc(C2CC2)cs1)N1CCC[C@@]2(C1)CC2(F)F 1263858056 UUQNESZXAYQVQI-ZDUSSCGKSA-N 298.358 3.282 0 50 CGAA COCc1nc(CN2CCC[C@H]3CCC[C@H]32)cs1 230161597 ZSWKWKRREDMPJR-DGCLKSJQSA-N 266.410 3.054 0 50 CGAA CC(C)(C)n1cc(CNC2CCCCCCC2)nn1 232528090 VOYLUOGXELEJPO-UHFFFAOYSA-N 264.417 3.236 0 50 CGAA CN(Cc1ccccc1OC(F)F)[C@@H]1CCCC[C@@H]1O 157301249 ZEKXAVXBJRAYEW-OLZOCXBDSA-N 285.334 3.023 0 50 CGAA CN(CCCNc1nc2ccccc2[nH]1)Cc1ccccc1 301081000 IJZZJOPLGFKMPC-UHFFFAOYSA-N 294.402 3.497 0 50 CGAA Cc1noc([C@@H]2CCCN([C@@H](C)c3ccccc3)C2)n1 194322368 FLUOIMYXPSUFKP-SWLSCSKDSA-N 271.364 3.319 0 50 CGAA Cc1coc(C(C)C)c1C(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C 2325814774 COMFMEGPZRGTFD-IJLUTSLNSA-N 265.353 3.007 0 50 CGAA COc1cccc(-c2cc3c4c(c2)CC(=O)N4CCC3)c1F 904889316 KLAYAUSQZAAYKN-UHFFFAOYSA-N 297.329 3.337 0 50 CGAA Cc1ccc(C(=O)NC(=S)Nc2cccc(C)c2)cc1 63557 QWPRBWGJYSTERX-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA COc1cc(OC)cc(C(=O)Nc2ccccc2F)c1 269454 DRSHEQDEGJNTTA-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N 377617 MWCWNXUVVJQDFO-UHFFFAOYSA-N 285.731 3.464 0 50 CGAA C1CCC(O[C@H]2CO[C@@H](OC3CCCCC3)CO2)CC1 390920 FQGWGBQRBWUELL-HOTGVXAUSA-N 284.396 3.384 0 50 CGAA Cc1ccc(NC(=O)Nc2ccccc2C(=O)O)cc1 397438 YKVBAQVCILYJBQ-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA Cc1c(Br)c(O)c2ccccc2c1O 399851 RKLZIYSQSHJQFC-UHFFFAOYSA-N 253.095 3.322 0 50 CGAA COC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C 2556723 FALUXMVPGFKLAM-LBPRGKRZSA-N 285.384 3.023 0 50 CGAA O=C1CC(c2ccccc2)=NN1c1cccc(Cl)c1 4427449 KXZSBVDJUWCDEG-UHFFFAOYSA-N 270.719 3.481 0 50 CGAA c1ccc2c(CN3CCC(N4CCCC4)CC3)c[nH]c2c1 4745752 NPVSKBTWLHRKJH-UHFFFAOYSA-N 283.419 3.228 0 50 CGAA COc1ccccc1NC(=O)CCOc1ccccc1 4841639 JOVXNRNJAXCCSY-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA Cc1ccsc1[C@H]1CC(=O)Nc2cc3c(cc21)OCO3 4867918 JHJHWNKPBBZWKX-JTQLQIEISA-N 287.340 3.259 0 50 CGAA Cc1ccc(C)c(CN(CCO)Cc2ccccc2)c1 4988788 ZEKWMEGSYHTUST-UHFFFAOYSA-N 269.388 3.298 0 50 CGAA CCOc1ccccc1NC(=O)CN1C[C@H](C)C[C@@H](C)C1 7811490 NSQWGLQKLBHFHZ-ZIAGYGMSSA-N 290.407 3.002 0 50 CGAA CC(C)C[C@@H]1COCCN1C(=O)NC[C@H]1CCC[C@H](C)C1 225430091 MLSFLRQMPYULBT-HRCADAONSA-N 296.455 3.269 0 50 CGAA CC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)CC2 117114294 AWZZPACMXFVUMV-UHFFFAOYSA-N 289.375 3.225 0 50 CGAA CN(C)CCC(=O)c1ccc(-c2ccccc2)cc1 242939 LHERWDZHGZFVEV-UHFFFAOYSA-N 253.345 3.488 0 50 CGAA CC[C@H]1C[C@@H](C)CN1C(=O)/C=C/c1ccc(C(=O)O)cc1 328595541 XXVOZGXVAKCIAH-FJUBQESYSA-N 287.359 3.045 0 50 CGAA CCOC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1 6701575 RWYJNVFPDNEYTI-UHFFFAOYSA-N 298.342 3.185 0 50 CGAA C[C@H](NC(=O)N[C@H](c1ccccc1)C1CC1)[C@H]1CCCO1 253388684 LRWICNYAPZPFPD-APHBMKBZSA-N 288.391 3.004 0 50 CGAA CN1CCC(CCNC(=O)Nc2ccc(Cl)cc2)CC1 72116124 SLQMXBYXWVRCGO-UHFFFAOYSA-N 295.814 3.193 0 50 CGAA Cc1noc(C)c1C(=O)N1CC[C@@H](c2ccc(F)cc2)C1 77387564 KFUZPYZJVFOURJ-CYBMUJFWSA-N 288.322 3.060 0 50 CGAA Cn1c(CN2CCCc3c(N)cccc32)nc2ccccc21 261772868 MXUICEJDCWOCOT-UHFFFAOYSA-N 292.386 3.108 0 50 CGAA CCCn1ncc(CN2CCCC[C@@H]2CCCOC)c1C 77564076 NRDOTYMERRYNNO-QGZVFWFLSA-N 293.455 3.383 0 50 CGAA O=C(Cc1cccs1)N1CCC(c2ccccn2)CC1 378259215 IKIWNEUYFCNZQO-UHFFFAOYSA-N 286.400 3.092 0 50 CGAA Cc1ccc(NC(=O)c2ccncc2)cc1-c1ncco1 130898564 PEKITNIFRBKGCI-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA CCC(CC)Oc1cc(C)nc(Cl)c1C(=O)O 44127115 FUUGHOLQDLQEKQ-UHFFFAOYSA-N 257.717 3.309 0 50 CGAA Clc1ccc(Cl)c(-c2cnc3nncn3c2)c1 426563572 YPFVFAWCRQZYMF-UHFFFAOYSA-N 265.103 3.098 0 50 CGAA Cc1nc2ccccc2n(CCCC(F)(F)F)c1=O 95374144 IHLIIQDLBIXVIE-UHFFFAOYSA-N 270.254 3.047 0 50 CGAA CC[C@H](c1ccccc1)N(C)Cc1cncn1CC 240971717 UBQUZASUZDHRKG-MRXNPFEDSA-N 257.381 3.486 0 50 CGAA CSc1ccc2c(c1)CCN(C[C@H]1CCCOC1)C2 244724276 MRAREYAXZDHHDH-CYBMUJFWSA-N 277.433 3.193 0 50 CGAA CC(C)[C@@H]1CCc2ccccc2[C@H]1NCc1ncc[nH]1 185082459 AXWWYMRDKMIHOK-YOEHRIQHSA-N 269.392 3.459 0 50 CGAA Clc1ccccc1[C@@H]1CCN(CCc2cn[nH]c2)C1 252509516 YOXXUYIGCXPSRK-CYBMUJFWSA-N 275.783 3.095 0 50 CGAA CC1(C)C[C@H](O)CCN(C/C=C/c2ccc(F)cc2)C1 295251830 QHQQQRAFCNEMJH-QDLOVBKTSA-N 277.383 3.322 0 50 CGAA Cc1cc([C@H](C)NC(=O)c2ccc(C(=O)O)o2)c(C)s1 132662498 ZTMARVPKRBUSCI-QMMMGPOBSA-N 293.344 3.147 0 50 CGAA COC(=O)[C@]12CCC[C@@H]1CN(C[C@@H](C)c1ccccc1)C2 221781056 ARRYKCXAWJBUCF-KYJSFNMBSA-N 287.403 3.065 0 50 CGAA CSc1nccn1Cc1nnc(-c2ccccc2)s1 170596711 QDCWMXJNMGDBKI-UHFFFAOYSA-N 288.401 3.172 0 50 CGAA O=C(c1ccc2c(c1)CCCN2)N1CCCC[C@H]1C(F)F 638706216 RSXPNCZXNWPWJE-AWEZNQCLSA-N 294.345 3.305 0 50 CGAA Cn1ccc2cccc(NC(=O)c3ccc4nccn4c3)c21 188993111 LOORBCFPNDJFIG-UHFFFAOYSA-N 290.326 3.078 0 50 CGAA CCc1cc(C2CC2)nc(NC(=O)c2occ(C)c2C)n1 585083855 BLPHLIKFTLBXLY-UHFFFAOYSA-N 285.347 3.379 0 50 CGAA CC[C@@H](NC(=O)N1CCC[C@]1(CC)CO)c1cccs1 190602405 KALNUDWUADMQIL-IUODEOHRSA-N 296.436 3.146 0 50 CGAA Cc1ccc(CNC(=O)/C=C/c2ccc(C)o2)cc1 476319 DXFJXAJQMSNDHJ-MDZDMXLPSA-N 255.317 3.226 0 50 CGAA COc1cc(OC(F)(F)F)ccc1Br 16158252 XUQRLMCZVKFXFX-UHFFFAOYSA-N 271.032 3.356 0 50 CGAA in-vitro Cc1nc(N2CCC[C@]3(CCC[C@H]3O)C2)c2ccccc2n1 1704300389 VHGMLFPGEJKLMR-SJLPKXTDSA-N 297.402 3.070 0 50 CGAA C[C@@H]1CCC[C@]1(O)CN[C@H](c1ccccn1)C1CCC1 1616036919 BGHRDQBUXWMMQS-COXVUDFISA-N 274.408 3.064 0 50 CGAA C[C@H]1CCCC[C@@H]1CC(=O)NCc1cncc(F)c1 1616038225 YLJPINFJLKTKLY-WCQYABFASA-N 264.344 3.053 0 50 CGAA Cc1nc(N(C)Cc2ccccc2F)c2[nH]ccc2n1 1857692227 VDKCHJWKKHNNTP-UHFFFAOYSA-N 270.311 3.042 0 50 CGAA O=C(c1cc2ccccc2o1)N1CCC[C@H](c2ccn[nH]2)C1 11784596 QUZPUKHPWCDSLC-ZDUSSCGKSA-N 295.342 3.176 0 50 CGAA Cc1ccc(CC(=O)Nc2cc(C)cc(C)n2)cc1 13323639 DXUXATGTZRKKCY-UHFFFAOYSA-N 254.333 3.188 0 50 CGAA O=S(=O)(Cc1ccc(F)cc1)Nc1cccc(Cl)c1 16578073 DORGUECSMDXFNJ-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA O=S(=O)(Cc1ccccc1F)Nc1ccccc1Cl 16579667 ATFAWINCMIZUBJ-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA O=C(O)c1n[nH]c2ccc(NCc3cccc(F)c3)cc12 1857529626 QNMZMPCIVLYGDS-UHFFFAOYSA-N 285.278 3.012 0 50 CGAA COC(=O)[C@H](C)n1c(-c2ccccc2)nc2ccccc21 12381072 JOEKHPCYMUIZEN-LBPRGKRZSA-N 280.327 3.437 0 50 CGAA Cc1nn2cccnc2c1-c1cnc2cc(F)ccc2c1 1875245997 WOQZOQCJLJXMAS-UHFFFAOYSA-N 278.290 3.392 0 50 CGAA C[C@@H](C(=O)N(C)C1CCCCC1)n1cnc2ccccc21 225488546 MVBLYAMAFLZGJL-ZDUSSCGKSA-N 285.391 3.388 0 50 CGAA CC(C)(C)NC(=O)NCc1cccc2ccccc12 398668 GHMWEIPKJBHELV-UHFFFAOYSA-N 256.349 3.438 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)CN1CCC(C)CC1 7447161 BEUVUJXSUPOBEM-UHFFFAOYSA-N 280.799 3.319 0 50 CGAA Cc1ncsc1CN1CCC[C@@H]1c1cccnc1 335716742 UKAVAJSVIAJIEN-CYBMUJFWSA-N 259.378 3.184 0 50 CGAA Cc1cnnc(-c2ccc(C(F)(F)F)nc2)c1C 2100539355 DUJZGCURCQFLPJ-UHFFFAOYSA-N 253.227 3.174 0 50 CGAA COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1C1CC1 2065373577 WCYRWGROFIYMTN-UHFFFAOYSA-N 298.364 3.154 0 50 CGAA O=C(CCSc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101428760 KBGVBELNPALBJS-YDHLFZDLSA-N 275.417 3.474 0 50 CGAA OC1CCC2(CC1)CCN(Cc1ccnc3[nH]ccc13)CC2 2325750487 LSNBLSRTYXQCHT-UHFFFAOYSA-N 299.418 3.080 0 50 CGAA CCC[C@H](C)C(=O)Nc1ccc(OC)cc1OC 30451 BTLXWUYZAMKVHF-JTQLQIEISA-N 251.326 3.079 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)O 98523 LDTDXXMUSRIYOX-UHFFFAOYSA-N 255.701 3.023 0 50 CGAA Cn1cnnc1SCc1c(Cl)cccc1Cl 269004 AKMGZQFSWKKGQW-UHFFFAOYSA-N 274.176 3.414 0 50 CGAA CC(=O)Nc1nc2ccccc2n1Cc1ccc(C)cc1 305398 OVGGVTZRXMSGQD-UHFFFAOYSA-N 279.343 3.351 0 50 CGAA CCc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 483865 DVABTVVESNXCGC-UHFFFAOYSA-N 269.300 3.230 0 50 CGAA O=C1C[C@@H](c2ccc(F)cc2)c2cc3c(cc2N1)OCCO3 612369 GODDMVNCNMUGPJ-LBPRGKRZSA-N 299.301 3.071 0 50 CGAA COc1ccc(-c2cc3cccc(OC)c3oc2=O)cc1 2568914 PUCPZDZHLAJZAX-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic Cc1cccc(OCC(=O)NCCCc2ccccc2)c1C 2823443 CKMLFLYNSNIOLY-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA O=C(CCCOc1ccccc1)N1CCc2ccccc21 2989097 MVZTUHKDUZSHSA-UHFFFAOYSA-N 281.355 3.435 0 50 CGAA Oc1ccc(-c2cncc3nc[nH]c23)cc1OC(F)(F)F 2356168024 MLCJULMXNGIAEO-UHFFFAOYSA-N 295.220 3.229 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 4484401 PNPLXDJIYLEQKU-MLGOLLRUSA-N 283.327 3.162 0 50 CGAA COC(=O)COc1c(Cl)cc(Cl)cc1Cl 4542094 VRXNMSKLUBJWBC-UHFFFAOYSA-N 269.511 3.199 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2ccc(C)cc2)cc1 6700294 RIHGHRFMWRJCHM-CQSZACIVSA-N 283.371 3.424 0 50 CGAA CCCOc1ccc(C(=O)Nc2ccncc2)cc1 6709769 HDBOATKQSMATTR-UHFFFAOYSA-N 256.305 3.123 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 7405415 WHARGEQCVSYZPH-UHFFFAOYSA-N 297.326 3.382 0 50 CGAA Cc1nc(SCc2ccncc2)nc2c1CCCC2 8788326 UBENGDCXAHBHDI-UHFFFAOYSA-N 271.389 3.351 0 50 CGAA CN(C)CCN(C)C1CCC(c2ccccc2)CC1 22455683 APSAANANMYXILX-UHFFFAOYSA-N 260.425 3.206 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(-c2ccc3c(c2)OCO3)cc1 67935029 IGYYMVZAHOYSQO-NSHDSACASA-N 283.327 3.279 0 50 CGAA COc1ccccc1C(=O)Nc1nnc(C2CCC2)s1 61720576 ACADZUNVJITZPY-UHFFFAOYSA-N 289.360 3.067 0 50 CGAA CC[C@H](CN1CCN(C)[C@@H](CC)C1)c1ccccc1 20452274 GTWXZBYEBGGHBI-WBVHZDCISA-N 260.425 3.206 0 50 CGAA CCCc1nc(C)cc(NCc2nccn2C(C)C)n1 65425245 FNPIGEHGIDDCAY-UHFFFAOYSA-N 273.384 3.127 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@H](NCc3nc(C4CC4)cs3)C[C@@H]2C1 424277216 BRZJPIWFZFAILS-KPWCQOOUSA-N 292.448 3.314 0 50 CGAA O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1 56527 YWECCEXWKFHHQJ-UHFFFAOYSA-N 260.676 3.269 0 50 CGAA biogenic,in-vitro CCCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 1460441 MAIHBNAOSYQREK-CYBMUJFWSA-N 281.421 3.202 0 50 CGAA C[C@@H]1CCc2onc(C(=O)Nc3cc(F)ccc3F)c2C1 2805562 WBNUVCWXZXSSLB-MRVPVSSYSA-N 292.285 3.330 0 50 CGAA CC1(C)S[C@@H](c2cccc3ccccc23)N[C@H]1C(=O)O 5482308 GNBPQXOKHCBSOQ-KBPBESRZSA-N 287.384 3.407 0 50 CGAA CCc1ccccc1-c1ccc2nc(CO)[nH]c2c1 71278531 NFJODGRCSOLIHQ-UHFFFAOYSA-N 252.317 3.285 0 50 CGAA CC1=CC[C@@H]2CN(Cc3ccc(-c4cc[nH]n4)o3)C[C@@H]2C1 71730293 RRLMTQPPCZUDDR-KGLIPLIRSA-N 283.375 3.458 0 50 CGAA Brc1nc(Br)c2ccccc2n1 40448728 CDBAGRHVFMGOON-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA in-vitro Cc1noc2ncc(NC(=O)c3cc(F)ccc3F)cc12 337647552 YXBBEDGXRQVDPC-UHFFFAOYSA-N 289.241 3.062 0 50 CGAA COc1cc2c(cc1OC)[C@@H]1[C@H](C2)C[C@H]2CCCCN12 71772327 UYFHCQBNTXCLDD-XNJGSVPQSA-N 273.376 3.175 0 50 CGAA COC(=O)c1ccc2c(ccn2Cc2ccccc2)c1 143442766 MDQTVMUBQHOYBU-UHFFFAOYSA-N 265.312 3.476 0 50 CGAA Cc1noc(C)c1[C@@H]1CCCN1Cc1cccc2nonc12 97578563 FAEPHHHELWAJDN-AWEZNQCLSA-N 298.346 3.165 0 50 CGAA O=C(Nc1ccc2cn[nH]c2c1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 299775807 KOLUFHNDXWUXDB-HGSJOUDDSA-N 296.374 3.073 0 50 CGAA Cc1c(CN2CCSCC2)[nH]c2ccc(F)cc12 826604134 CWIIXMVFHAPRBM-UHFFFAOYSA-N 264.369 3.164 0 50 CGAA CC[C@H](c1cccc(C)n1)n1cnc2c(F)cccc2c1=O 584896244 BVXYDYZGGZKTCE-OAHLLOKOSA-N 297.333 3.238 0 50 CGAA COc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 65339793 WAVBMZKNQVMSJB-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro CNc1ccc(Nc2cc(C3CC3)nc(C3CC3)n2)cn1 1355214488 MUPHLTGGPRIHOT-UHFFFAOYSA-N 281.363 3.412 0 50 CGAA COc1cc(-c2n[nH]c(C)n2)ccc1OCCC(C)C 1776005519 GHHBDPXEJSTVQS-UHFFFAOYSA-N 275.352 3.214 0 50 CGAA O=C(C[C@@H]1Cc2ccccc2O1)Nc1ccccc1 222388282 OCBPUKQJUWEYOR-AWEZNQCLSA-N 253.301 3.019 0 50 CGAA O=C1c2cc(Br)ccc2C[C@@H]1C(F)(F)F 199919890 FZGCITLVNHKUNW-QMMMGPOBSA-N 279.055 3.366 0 50 CGAA O=Cc1cc(Br)ccc1Br 2565685 BQBXKWGMPUCSQV-UHFFFAOYSA-N 263.916 3.024 0 50 CGAA in-vitro CCC(CC)(CN[C@H](C)c1cc2n(n1)CCCC2)OC 1616038898 UJJYWZJIXBUFBC-CYBMUJFWSA-N 279.428 3.075 0 50 CGAA COc1ccccc1-c1cc(C(N)=O)c2ccccc2n1 5048674 ROMWWJWJOKJQGB-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA Cc1c(OCc2nnc(S)n2C)ccc2ccccc12 5956840 KWBSDXWWEPWDTO-UHFFFAOYSA-N 285.372 3.144 0 50 CGAA Cc1cc(C(=O)Nc2nc(C)c(C)s2)cs1 13331225 RFMYVNBJWGURMC-UHFFFAOYSA-N 252.364 3.382 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)Nc2nccs2)c1C 13330547 FKDHDROFQBYQTC-NSHDSACASA-N 276.361 3.166 0 50 CGAA O=C(O)C[C@H]1CN(C(=O)CC2=CCCCC2)c2ccccc21 316525090 FSOHANPMBGGVPL-AWEZNQCLSA-N 299.370 3.482 0 50 CGAA c1ccc(-c2noc(-c3ccc4cnccc4c3)n2)nc1 1217175591 LROAVAGZVBZPBL-UHFFFAOYSA-N 274.283 3.347 0 50 CGAA Cc1nc(NC[C@@]2(O)CCCC2(C)C)c2ccsc2n1 1875329323 QSGBXYYUQPBUPU-HNNXBMFYSA-N 291.420 3.353 0 50 CGAA O=C(O)C=Cc1ccc(Cl)c(C(F)(F)F)c1 1857776854 LFYBNFKZUWTBMM-UHFFFAOYSA-N 250.603 3.457 0 50 CGAA Clc1cccc(CN2CCN(c3ccccn3)CC2)c1 240865 UXRFFZAXHOIEMS-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA CC(C)(C)[C@H]1CCCC[C@H]1NC(=O)c1ccncc1 6698203 SRDYKTWIDMEPME-UONOGXRCSA-N 260.381 3.416 0 50 CGAA CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC)c1cccs1 387674192 QNCIDGMHFODAAC-RYUDHWBXSA-N 282.453 3.340 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCCCC1 11617120 UGFKGDCZWPHAQX-XDNAFOTISA-N 297.483 3.311 0 50 CGAA biogenic Cc1cccc(-c2ccc(N3C[C@H](CO)CC3=O)cc2)c1C 2325818327 ZULFWBMJEOHDER-OAHLLOKOSA-N 295.382 3.316 0 50 CGAA CCc1ccc(OC(=O)c2ccc(CN)cc2)cc1F 2325899787 XKMKKXKUVVRCGJ-UHFFFAOYSA-N 273.307 3.066 0 50 CGAA CCc1cccc2ccc(S(=O)(=O)N(C)C)c(CC)c12 309111 ZMERUJNICWJYID-UHFFFAOYSA-N 291.416 3.215 0 50 CGAA Cc1oc2c(c(=O)c1C)C(=O)C[C@@H](c1ccccc1)C2 287419 HBQXSGQRPONNLL-CYBMUJFWSA-N 268.312 3.169 0 50 CGAA COc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 320058 VOKWBMMDRDIFEA-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1 346855 FJXIPWRKSXGKSY-UHFFFAOYSA-N 274.297 3.234 0 50 CGAA Cc1ccc([C@@H]2NC(=O)c3ccccc3N2)c(C)c1 410185 FVVLOAVPINWXMY-HNNXBMFYSA-N 252.317 3.158 0 50 CGAA Cc1cccc(OCC(=O)Oc2ccc(F)cc2)c1C 465732 UUIVJOKLRGCPJZ-UHFFFAOYSA-N 274.291 3.427 0 50 CGAA Cc1nnc(NC(=O)c2ccc(OCC(C)C)cc2)s1 619899 GFXRUBFWFIXBIY-UHFFFAOYSA-N 291.376 3.134 0 50 CGAA CCOc1cccc(-c2ccc(CC(=O)O)cc2)c1 2581014 ONBXLKUZTMSDIK-UHFFFAOYSA-N 256.301 3.379 0 50 CGAA O=C(NC1=NCCS1)c1cccc(Oc2ccccc2)c1 3538424 HHGKRALYJZOJAK-UHFFFAOYSA-N 298.367 3.312 0 50 CGAA COCCn1c(Cc2ccc(OC)cc2)nc2ccccc21 4386881 PIQPMCQXOSRLEY-UHFFFAOYSA-N 296.370 3.282 0 50 CGAA Cc1cc(NC(=O)Cc2ccc3ccccc3c2)no1 4512103 DILGSVZKCSLBEP-UHFFFAOYSA-N 266.300 3.317 0 50 CGAA CC(C)c1ccc2nc3c(c(C(N)=O)c2c1)CCCC3 4543135 YSLIVFRXGXUIJB-UHFFFAOYSA-N 268.360 3.336 0 50 CGAA CCCO[C@@H]1CCCN(Cc2ccc3c(c2)CCO3)CC1 111232631 NHVUFCUIBKTOGY-QGZVFWFLSA-N 289.419 3.403 0 50 CGAA C[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2Cl)C1 53908403 IIEGVXPQSUYZHT-NWDGAFQWSA-N 281.783 3.366 0 50 CGAA OC1(c2ccccc2)CCN(CCCc2ccco2)CC1 20995090 RMSALKCONQJAGN-UHFFFAOYSA-N 285.387 3.196 0 50 CGAA CC1(C)CCC(NC[C@@H](O)Cc2ccccc2)CC1 348267772 CTPLDJZKIBDXTR-INIZCTEOSA-N 261.409 3.148 0 50 CGAA Cc1cccc(-c2noc(-c3sc(N)nc3C)n2)c1 22121258 GKSLLDOWKLRCKD-UHFFFAOYSA-N 272.333 3.059 0 50 CGAA C[C@H](c1ccncc1)N(C)Cc1ccc(-n2cccn2)cc1 65371111 WFRCRBBSIJYFTC-OAHLLOKOSA-N 292.386 3.460 0 50 CGAA CS[C@H]1CCC[C@@H](NCc2cc(C(F)(F)F)n[nH]2)C1 440830787 YDXSIHQHKNISMY-SCZZXKLOSA-N 293.358 3.192 0 50 CGAA CCc1nc(C)c(CN2CCC[C@@H]2c2ccccn2)[nH]1 65527215 NUNXTIWXTRRPLQ-OAHLLOKOSA-N 270.380 3.013 0 50 CGAA O=Cc1nc(Br)c(-c2ccccc2)s1 211518104 KUKFGLPJAQZFMX-UHFFFAOYSA-N 268.135 3.385 0 50 CGAA Cc1c([C@@H](C)NCCC2OCCO2)oc2ccccc12 126880136 YXFXKVCNTPHEDF-GFCCVEGCSA-N 275.348 3.155 0 50 CGAA COC(=O)c1c(C)coc1COCc1ccccc1 34188703 UBQRFMOYPHJFGS-UHFFFAOYSA-N 260.289 3.091 0 50 CGAA Cc1ccc(-c2ccccc2CN2CCC[C@H](CO)C2)o1 215294138 ADNAYSWVHBTRHE-HNNXBMFYSA-N 285.387 3.459 0 50 CGAA c1cncc([C@@H]2CCCN2Cc2cnc(C3CC3)nc2)c1 459553991 BSYYNHPEBGVQFB-INIZCTEOSA-N 280.375 3.086 0 50 CGAA O=S(=O)(c1ccccc1)N1CC2CCCC1CCC2 45069700 OFAQXOXFQNMSKX-UHFFFAOYSA-N 279.405 3.030 0 50 CGAA C[C@@H]1CCC[C@H](NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)[C@@H]1C 245285340 WMJOPLLKVCSVCU-UMBPPFEGSA-N 280.481 3.464 0 50 CGAA CC(C)Oc1cccc(CNC(=O)C2CCCC2)c1 46656104 XPGQLKHPYXMNND-UHFFFAOYSA-N 261.365 3.280 0 50 CGAA O=C(NCCC[C@H]1CCCCO1)c1cc(O)ccc1Cl 290714575 MSTKTOVJPNZRCB-GFCCVEGCSA-N 297.782 3.125 0 50 CGAA Cc1sc(-c2cnccn2)nc1-c1ccccc1O 84846940 KZULLDYWHHCHNZ-UHFFFAOYSA-N 269.329 3.281 0 50 CGAA C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccccc12 142747150 ILZIKKYERYJBJZ-LSOMNZGLSA-N 293.414 3.131 0 50 CGAA CC(C)Cn1cc(-c2nc(Cc3ccccc3)no2)cn1 180770386 DCFHUVWTQMWEAU-UHFFFAOYSA-N 282.347 3.180 0 50 CGAA CCc1cc(C(=O)N2CCCC[C@@H]2CCCOC)ccn1 91537002 YKMXOIZUYKDUHP-MRXNPFEDSA-N 290.407 3.065 0 50 CGAA CCSc1ccc(NC(=O)NCC(F)(F)F)cc1 96151595 CNSWSBFKCVJADI-UHFFFAOYSA-N 278.299 3.482 0 50 CGAA Cc1ccc(O[C@@H](C)c2nc(-c3cccnn3)no2)cc1C 91895639 LEBNNPZJBSUEFC-LBPRGKRZSA-N 296.330 3.283 0 50 CGAA CCn1cc(C(=O)N(C)[C@H]2CCC[C@H]2c2ccccc2)cn1 297143380 IHGCLVIZRSNBNF-IRXDYDNUSA-N 297.402 3.311 0 50 CGAA CC[C@@H](C)Cc1nc(-c2cccc3nccnc23)n[nH]1 822619990 FZJBSCQTEOSBIL-SNVBAGLBSA-N 267.336 3.004 0 50 CGAA C[C@@]1(C(=O)NC2(c3ccccc3Cl)CC2)CCCCO1 827654697 VCJHXMRGGLPIBI-HNNXBMFYSA-N 293.794 3.405 0 50 CGAA Cc1csc2c(=O)n(CCCC[C@@H]3CCCO3)cnc12 584887151 OGANORJNFDETSG-GFCCVEGCSA-N 292.404 3.116 0 50 CGAA CC(C)N1CCCC[C@@H]1CCNC(=O)CCC(F)(F)F 670438887 SOPIDBYCCFYSAP-GFCCVEGCSA-N 294.361 3.098 0 50 CGAA CCOC(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2 66055074 WJCGBQWIGRDTLW-UHFFFAOYSA-N 291.347 3.114 0 50 CGAA in-vitro Cc1cn(C)c2cc(OC[C@H]3C[N@@]3CC(C)C)ccc12 1875379701 UYRNUFGHUSZRKG-AUUYWEPGSA-N 272.392 3.206 0 50 CGAA C[C@@H](CO)n1cnc(-c2ccccc2)c1[C@H]1CC12CC2 1875269319 WPNLNZKMPVMUSI-GXTWGEPZSA-N 268.360 3.371 0 50 CGAA O=C(O)CCc1cccc(NC(=O)CC2CC(F)(F)C2)c1 1332148497 YUQOIWSBZVZFFF-UHFFFAOYSA-N 297.301 3.078 0 50 CGAA C[C@@H](C(=O)Nc1ccccn1)c1ccc(Cl)cc1 1348826310 YHPHVFKRXLSNBO-SNVBAGLBSA-N 260.724 3.477 0 50 CGAA CC1=NN(c2ccc(F)cc2Cl)C(=O)C12CCC2 899362528 WLQOUCBGNLIHKH-UHFFFAOYSA-N 266.703 3.372 0 50 CGAA Cc1nnc(Sc2ncnc3c(C)cccc23)s1 301686082 HZPYVBZDFHPCPR-UHFFFAOYSA-N 274.374 3.249 0 50 CGAA C[C@H](NC(=O)c1ccoc1C1CC1)c1nccs1 412495476 QHXSJSIKPVTPMA-QMMMGPOBSA-N 262.334 3.105 0 50 CGAA Cc1nn(C)c(C)c1CCCN[C@H](C)c1cccc(O)c1 194942823 XPMXERUNQHAHPQ-GFCCVEGCSA-N 287.407 3.026 0 50 CGAA Cc1ccccc1-c1cnc(Cn2cc(C3CC3)nn2)o1 664122030 MGSKMTRDEHOGRV-UHFFFAOYSA-N 280.331 3.167 0 50 CGAA CC(C)N(C(=O)c1n[nH]c2ccc(Cl)cc12)C1CC1 793465034 LAHVKYOGCFDNHS-UHFFFAOYSA-N 277.755 3.229 0 50 CGAA Cc1cc(CNC2CCN(c3cccc(C)c3C)CC2)no1 1506427800 SWBASUWWESBEMH-UHFFFAOYSA-N 299.418 3.358 0 50 CGAA CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc21 1615058156 LHZFHTUNZTXKEF-INIZCTEOSA-N 282.318 3.198 0 50 CGAA O=C(O)c1cc(Cl)c(Br)c(Cl)c1 1732286 KVYHYUJRKYXVRG-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA in-vitro Cc1cc(Cl)c(NCc2nnnn2C2CC2)cc1Cl 152164402 HGAOYBUTFVIVRK-UHFFFAOYSA-N 298.177 3.235 0 50 CGAA CC[C@@H](C)NS(=O)(=O)c1cc(C)c(Cl)cc1C 11614033 JMWGAELXLRTQRP-SNVBAGLBSA-N 275.801 3.034 0 50 CGAA O=C(O)c1cccn1-c1cc(Cl)ccc1Cl 12404896 IDFYOQBFRZZGCQ-UHFFFAOYSA-N 256.088 3.482 0 50 CGAA CCOc1ccc2ccccc2c1C(=O)N1CCCC1 13324238 NPFNIILHXPTEAO-UHFFFAOYSA-N 269.344 3.475 0 50 CGAA Cc1scc(C(=O)N[C@H](C)c2ccncc2)c1C 16605052 ILWHRIZYAOGWES-SNVBAGLBSA-N 260.362 3.251 0 50 CGAA CN1Cc2cc(-c3cnc4ccccc4c3)ccc2C1=O 1239793684 OBVSBDYKIVOCMG-UHFFFAOYSA-N 274.323 3.487 0 50 CGAA CCCCN(Cc1ccccc1)C1CCN(C)CC1 2499198 AUBQCNXKAINHAB-UHFFFAOYSA-N 260.425 3.383 0 50 CGAA Cc1nc(CN2CCC[C@@H]2c2cccnc2)sc1C 334338374 YBKYTGLIADZYJJ-CQSZACIVSA-N 273.405 3.492 0 50 CGAA CC(C)(C)[C@@H]1CC[C@H](NC[C@@H]2[C@H]3CCOC[C@H]32)C1 2325875282 LYEZVMUXTGIQCX-XLWJZTARSA-N 251.414 3.073 0 50 CGAA Cc1[nH]c2ccc(C(=O)N3[C@@H](C)COC[C@@H]3C)cc2c1C 115429 SWUXXTHMOOFNAZ-QWRGUYRKSA-N 286.375 3.034 0 50 CGAA CN(C)c1ccc(Nc2cccc3nonc23)cc1 194992 QZVOYJMNWPZFEC-UHFFFAOYSA-N 254.293 3.032 0 50 CGAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1ccccc1 235938 OFWRWKIOGHBYNK-HZPDHXFCSA-N 273.376 3.108 0 50 CGAA Cc1cccc(OCC(=O)N2CC[C@H](c3ccccc3)C2)c1 315699 UHRXJDWLJDDVCZ-KRWDZBQOSA-N 295.382 3.390 0 50 CGAA CC(=O)Nc1ccc(OC(=O)Nc2cccc(F)c2)cc1 400294 OQHZJQBHPBGXOT-UHFFFAOYSA-N 288.278 3.395 0 50 CGAA O=C(CCC(=O)c1ccccc1)Nc1ccccc1F 450868 FSMZCCLODDJKOX-UHFFFAOYSA-N 271.291 3.427 0 50 CGAA CCc1nc(SCCO)c2oc3ccccc3c2n1 2419421 NDHJVNGNTWQNRR-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA Cc1nc2ccnn2c(-c2ccc(F)c(F)c2)c1C 2356137428 XOABGAQOLFZSMM-UHFFFAOYSA-N 259.259 3.291 0 50 CGAA Cc1c(C)n(C[C@H](O)CNC2CCCC2)c2ccccc12 4189292 OBSQAWMJVSVVPQ-MRXNPFEDSA-N 286.419 3.151 0 50 CGAA C[C@H](O)CNCc1ccc(-c2cccc(Cl)c2)o1 4842613 HECBAGJYBDITHX-JTQLQIEISA-N 265.740 3.070 0 50 CGAA Cc1cccc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1 6742675 VZZYEDHBCKEPIG-FWIFWCIWSA-N 287.359 3.071 0 50 CGAA CC(=O)Oc1cccc(NC(=O)CCc2ccccc2)c1 6746778 OZVDTEDURQQRST-UHFFFAOYSA-N 283.327 3.183 0 50 CGAA Cc1ccccc1C(=O)NCCc1ccc(F)cc1 6816194 KXSNVBQUQPIITB-UHFFFAOYSA-N 257.308 3.107 0 50 CGAA O=C(NCc1ccncc1)Nc1cccc(C(F)(F)F)c1 8642936 WAJGGJUYTUWRHQ-UHFFFAOYSA-N 295.264 3.422 0 50 CGAA CC[C@@H](C)c1ccccc1OCC(=O)NCc1ccccn1 54564827 XGWULGLHZVEMSM-CQSZACIVSA-N 298.386 3.290 0 50 CGAA Cc1ccccc1-c1ncc(CN(C)Cc2ncc[nH]2)s1 67846839 FAWDEHXLLREYRP-UHFFFAOYSA-N 298.415 3.474 0 50 CGAA O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1CCOC1 179030896 AZLZAGJTVKLMNF-KRWDZBQOSA-N 295.382 3.114 0 50 CGAA Cc1cc(N2CC[C@H](Oc3ccccc3)C2)nc(C2CC2)n1 361827921 BWUPCZJRFYWHRG-INIZCTEOSA-N 295.386 3.320 0 50 CGAA c1ccc2c(c1)CC[C@H](c1nn3c(C4CC4)nnc3s1)C2 71748396 UAQFYVNTPRYJSM-ZDUSSCGKSA-N 296.399 3.336 0 50 CGAA Cn1cc([C@H]2CCN(C/C=C/c3ccc(F)cc3)C2)cn1 128485699 DUKJZPWCENJNAN-FAAWYNLUSA-N 285.366 3.062 0 50 CGAA O=C1C[C@@H]2C[C@H](c3nc(-c4ccc(F)cc4F)no3)[C@H]1C2 333684940 PEMPIPNVWZBUDO-XROYCOCOSA-N 290.269 3.097 0 50 CGAA C[C@H](CN(C)CCCc1nccn1C)c1ccccc1 216059789 HLHSMTGODBOYFT-OAHLLOKOSA-N 271.408 3.088 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN[C@@H]1CCC[C@@H]2C[C@@H]21 459779285 MQZPQIZJMDABIS-TYNCELHUSA-N 292.810 3.365 0 50 CGAA COc1cc(-c2ccc(-c3cn[nH]c3)cc2)ccc1O 426523561 QOTJJEYADRECAF-UHFFFAOYSA-N 266.300 3.458 0 50 CGAA c1cn(Cc2ccc(-c3cc[nH]c4nccc3-4)cc2)cn1 426598829 GWYBTAKBHUETQY-UHFFFAOYSA-N 274.327 3.426 0 50 CGAA COC(=O)c1ccc(-c2cccc(C(C)=O)c2)c(F)c1 97757051 WBRGYTVZAFVEOJ-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA CCCc1cc(CNC(=O)Nc2cccc3c2CCC3)on1 95512233 SBVBMSLKQPJZMF-UHFFFAOYSA-N 299.374 3.438 0 50 CGAA CC[C@@H](NC(=O)c1c(C)cccc1OC)c1ccncc1 822662179 VSAVDTIVUHYSQH-CQSZACIVSA-N 284.359 3.280 0 50 CGAA COc1ccc(Cn2nc(C)nc2[C@H]2CC23CCC3)cc1 670452083 XCPUHDQLBBKXOX-OAHLLOKOSA-N 283.375 3.301 0 50 CGAA c1ccc(NCCCN[C@H](C2CCOCC2)C2CC2)cc1 863984704 ZVPWZEHNUAKFKC-SFHVURJKSA-N 288.435 3.283 0 50 CGAA CCn1ncnc1C1(c2ccc(OC)cc2)CCCC1 670438580 IQNNBYMXWBGRTG-UHFFFAOYSA-N 271.364 3.167 0 50 CGAA CN1CC[C@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1Cl 888096868 UQFFEEDBPYUTTE-VXGBXAGGSA-N 293.798 3.040 0 50 CGAA C/C=C1/CN2[C@@H]3C[C@@H]1[C@H](CO)[C@H]2Cc1c3[nH]c2ccccc12 1077996764 VXTDUGOBAOLMED-RZBBWEEPSA-N 294.398 3.024 0 50 CGAA biogenic CO[C@H](C)[C@H](C)NCc1cnc(C2CCCC2)s1 170087959 WBGSIYVUSORURM-WDEREUQCSA-N 268.426 3.314 0 50 CGAA c1ccc(N2CCN(Cc3ccsc3)CC2)cc1 55543790 MZMIWJFZXGSDDG-UHFFFAOYSA-N 258.390 3.070 0 50 CGAA CC1(C)CN(C(=O)c2cccnc2)CC[C@H]1C(F)(F)F 170611563 VZOFXXPDSXQKFQ-LLVKDONJSA-N 286.297 3.132 0 50 CGAA COc1cccc2c(N3CCC[C@H]4C[C@H]43)ccnc12 672322499 BNVKIJKGDJPENU-SMDDNHRTSA-N 254.333 3.232 0 50 CGAA Cc1ccn(C)c1C(=O)N1CCC[C@@H]1Cc1ccccc1 188959494 PUGYSFHXVLQGAA-MRXNPFEDSA-N 282.387 3.181 0 50 CGAA Cc1nccnc1-c1cc(OC(F)(F)F)ccc1O 1244457426 XGHISLVEWBJZCO-UHFFFAOYSA-N 270.210 3.056 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)[C@@H]1C(C)=C1c1ccccc1 1506397073 YEYKXRJENJLBQV-MRXNPFEDSA-N 295.386 3.333 0 50 CGAA OC[C@H]1CCC[C@@H](n2ccnc2-c2cccs2)C1 1857709950 ZXDWYOOFRLZPIH-NWDGAFQWSA-N 262.378 3.335 0 50 CGAA Cn1nccc1CN(C/C=C/c1ccccc1)C1CC1 1529152000 IRFDMQHZQBQKBI-VMPITWQZSA-N 267.376 3.098 0 50 CGAA CCCc1cc(S)n2nc3nc(C)cc(C)c3c2n1 5346164 YIVNCKLYGUQGOI-UHFFFAOYSA-N 272.377 3.136 0 50 CGAA CNCc1ccc(OCc2ccccc2F)c(OC)c1 5910022 GUASWIWYQIUSSB-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA CCCCN1C(=O)CC[C@H]1CCNCc1ccc(F)cc1 12035588 VWTHJIVEELCZNU-INIZCTEOSA-N 292.398 3.097 0 50 CGAA Cc1cc(CN2CC[C@H](N(C)C)C2)c2ccc(C)c(C)c2n1 19884741 OZSZTPFWRGHDTK-KRWDZBQOSA-N 297.446 3.296 0 50 CGAA Nc1nnc(C(c2ccccc2)c2ccccc2)s1 4234706 RMBPSQWMIZENQJ-UHFFFAOYSA-N 267.357 3.301 0 50 CGAA in-vitro CC1(C)C(CNC(=O)c2csc(C3CC3)n2)C1(C)C 857500786 ZIFNCLDDCYXICC-UHFFFAOYSA-N 278.421 3.433 0 50 CGAA O=C(Nc1ccccc1)c1ccc2c(c1)OCCCO2 156197 RLHKORHHVTXTDX-UHFFFAOYSA-N 269.300 3.100 0 50 CGAA O=C(NCCc1ccc(F)cc1)NC1CCCCC1 6726252 LQQJALJRUKYAFO-UHFFFAOYSA-N 264.344 3.000 0 50 CGAA O=C(O)c1ccoc1CN1CCC[C@@H]1c1cccs1 567241596 AOQYICKNLZAAPE-LLVKDONJSA-N 277.345 3.376 0 50 CGAA O=C(O)c1cccnc1CN1CCC[C@@H]1c1cccs1 652376933 NFIWTGOASRKNFK-CYBMUJFWSA-N 288.372 3.178 0 50 CGAA Cc1ccc(S(=O)(=O)N(C(F)F)C(C)(C)C)cc1 101746 CENYGPNOVKBLRV-UHFFFAOYSA-N 277.336 3.007 0 50 CGAA C[C@H]1CSc2nc3sc4c(c3c(=O)n21)CCCC4 239401 YRODXWLZIGKRGO-ZETCQYMHSA-N 278.402 3.004 0 50 CGAA COC(=O)c1cc2ccc1CCc1ccc(cc1)CC2 391087 ZKCJIUYEDHPKJO-UHFFFAOYSA-N 266.340 3.357 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc(C(=O)O)cc1 396883 WWHQSKZQAUJERQ-UHFFFAOYSA-N 256.261 3.029 0 50 CGAA COc1ccc2cc(Br)ccc2c1CC(=O)O 407384 OCWWMPDZIQTHAR-UHFFFAOYSA-N 295.132 3.238 0 50 CGAA CC(=O)CC(=O)Nc1ccc(Nc2ccccc2)cc1 449596 PDDNWMNOFWGGOL-UHFFFAOYSA-N 268.316 3.348 0 50 CGAA COc1ccc(Cl)cc1NC(=O)NCc1cccnc1 609978 KFCOEELLNXDBLO-UHFFFAOYSA-N 291.738 3.065 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccccc1 3607459 KGUSGWWGTIXROK-GFCCVEGCSA-N 289.762 3.424 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2C)cc1 6316529 NRKWVCRSYIKOGV-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CCOc1cccc(OCCCN[C@H](C)CC)c1 2825258 SAECCNAVNCOGKF-CYBMUJFWSA-N 251.370 3.242 0 50 CGAA Cc1cc(C)c(C)c(C(=O)N[C@@H](C)Cc2cnccn2)c1C 55053365 PVFXEJMHDMUDNL-ZDUSSCGKSA-N 297.402 3.071 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCSC2)CC1 307703044 VBGQGTAFKXHNAN-UHFFFAOYSA-N 257.399 3.141 0 50 CGAA CS[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248339926 UFPUXUACPCHQCL-NJBDSQKTSA-N 255.427 3.069 0 50 CGAA COc1cccc(NCCc2n[nH]c(-c3ccccc3)n2)c1 62719832 FMEFKLRPSAONLN-UHFFFAOYSA-N 294.358 3.135 0 50 CGAA CC(C)CCOC1CCN(C(=O)OC(C)(C)C)CC1 171782242 HIAYCKXVRWMINM-UHFFFAOYSA-N 271.401 3.449 0 50 CGAA Cc1ccccc1-c1c[nH]c([C@@H]2CC(=O)N(C(C)C)C2)n1 23506618 GCKACMSVYLQJFT-CYBMUJFWSA-N 283.375 3.109 0 50 CGAA CCOCCN[C@@H](Cc1ccncc1)c1cccs1 424259555 CTMNIQYZIKIQSG-AWEZNQCLSA-N 276.405 3.053 0 50 CGAA Cc1ncc(CNC(=O)N2CC3(CCC3)c3ccccc32)o1 333899895 SLDFEIKTSIJKPD-UHFFFAOYSA-N 297.358 3.135 0 50 CGAA Cc1cccc(OC2CCN(Cc3cccnc3)CC2)c1 72408377 IJZHEDZFCPSFAI-UHFFFAOYSA-N 282.387 3.433 0 50 CGAA Cc1cccc(NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)c1 225389309 ZNHOKQIQRJCAQI-MELADBBJSA-N 256.349 3.329 0 50 CGAA Cc1[nH]nc(CN2CCCC[C@H]2c2ccccn2)c1Cl 97602252 QWAWKSRTBXUXMD-AWEZNQCLSA-N 290.798 3.494 0 50 CGAA O=C(O)c1cccc(C(=O)N2CC3(CC3)c3ccccc32)c1 238062812 DBPBIDSMEJHVOI-UHFFFAOYSA-N 293.322 3.077 0 50 CGAA CCCCOc1cc(F)ccc1-c1cc(C)nnc1O 426538070 JCLKASYOROUCCS-UHFFFAOYSA-N 276.311 3.476 0 50 CGAA C[C@H](CCNc1ccc(C(=O)N(C)C)cn1)c1ccccc1 264864939 NCJKBHOOLNUPAM-CQSZACIVSA-N 297.402 3.389 0 50 CGAA CCc1nccn1C[C@H](C)NC1(Cc2ccccc2)CC1 534661957 JABZGZJDIBDKQS-HNNXBMFYSA-N 283.419 3.199 0 50 CGAA O=C(O)Cc1ccc(O)c(-c2cc(F)cc3cccnc23)c1 534676910 LDEBVIOSZYMPFF-UHFFFAOYSA-N 297.285 3.374 0 50 CGAA CC(C)n1cccc1C(=O)N1CC[C@H](Oc2ccccc2)C1 299761143 SGWJOYDDZZGZPT-INIZCTEOSA-N 298.386 3.363 0 50 CGAA C=Cc1cccc(CN2CCC3(CCN(C)C3)CC2)c1 67786858 ZCTVZVIRMGKMQP-UHFFFAOYSA-N 270.420 3.247 0 50 CGAA Cc1cc(F)cc(Cl)c1I 67794457 MFVMWNARKHGJMC-UHFFFAOYSA-N 270.472 3.392 0 50 CGAA in-vitro C[C@@H](CC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccco1 1300544111 ZSXVNZDBYYRLQI-NSHDSACASA-N 296.326 3.253 0 50 CGAA C=CC(=O)N1CCCC[C@@H]1Cc1cccc(Cl)c1 888098601 LQBDTJBDOPKPBZ-CQSZACIVSA-N 263.768 3.450 0 50 CGAA CC(C)CC[C@H](C)NC(=O)[C@@H]1CCCc2cccnc21 170614869 AYDZIWFIEZVGGV-DZGCQCFKSA-N 274.408 3.442 0 50 CGAA CC(C)n1cc(C(=O)Nc2ccc3c(c2)CCC3)cn1 188518705 SIHGYARHJQEFLX-UHFFFAOYSA-N 269.348 3.205 0 50 CGAA O=C(Nc1cccc(C2OCCO2)c1)c1ccoc1C1CC1 585085742 KHDIIQOZKTVUBO-UHFFFAOYSA-N 299.326 3.455 0 50 CGAA Cc1cc(CNc2cc(-c3ccccc3C)nn2C)on1 585118722 ZOXVLWDSIBJIJB-UHFFFAOYSA-N 282.347 3.304 0 50 CGAA Cc1cnc([C@@H](C)NC(=O)c2sccc2C2CC2)o1 679350402 GVNHVJVLDWKZDM-SECBINFHSA-N 276.361 3.413 0 50 CGAA CCc1cnc(C)nc1NCCc1ccc(OC)cc1 1529162225 YGISWAUCQYKDAH-UHFFFAOYSA-N 271.364 3.011 0 50 CGAA Cc1nc[nH]c1-c1nccn1[C@H](C)c1ccsc1 1875247746 QJUDFLJYFACMGE-SNVBAGLBSA-N 258.350 3.252 0 50 CGAA CCCC[C@@H]1CN(c2nc(CO)cs2)C[C@H](C(C)C)O1 1875249516 YNKFMZNEFIMENC-ZIAGYGMSSA-N 298.452 3.055 0 50 CGAA Cc1cc(Br)cc(Br)c1N 222106 LOOOTYOQFFOBCI-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA in-vitro Cc1noc(-c2ccccc2NC(=O)C(C)(C)C)n1 22463013 GEKLQUDVCIEWGI-UHFFFAOYSA-N 259.309 3.030 0 50 CGAA CN(C)C(=O)C[C@H](c1ccccc1)c1ccc2c(c1)OCO2 12387590 HOJKPCSRJNWGNF-OAHLLOKOSA-N 297.354 3.026 0 50 CGAA Fc1ccc([C@H]2C[C@H](c3ccco3)n3ncnc3N2)cc1 13131884 MRLNLYJELGMQKU-CHWSQXEVSA-N 284.294 3.157 0 50 CGAA aggregator Cc1ccccc1NS(=O)(=O)Cc1ccccc1F 16578818 JPDCDAVDGOPMQS-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CC[C@H](C)NC(=O)CCc1csc2nc(C3CC3)cn12 408512878 ZXXADYIFRCQJHG-JTQLQIEISA-N 291.420 3.121 0 50 CGAA O=c1[nH]c(-c2nccs2)nc2cc(Cl)c(Cl)cc12 225746801 VQOLQWADYABNEN-UHFFFAOYSA-N 298.154 3.353 0 50 CGAA CCc1cc(C)c(C(=O)N2CC[C@H](CN)c3ccccc32)o1 639066506 WKTCNMNAFYAYMK-CYBMUJFWSA-N 298.386 3.243 0 50 CGAA CCCC1(CNC(=O)CC2(OC)CCC2)CCC1 252498202 QWNNTDLUCNQMMI-UHFFFAOYSA-N 253.386 3.032 0 50 CGAA C[C@@H](NC(=O)c1ccc2c(c1)C(C)(C)CO2)c1ccc[nH]1 810653688 LOMKBXPTIYNWNA-LLVKDONJSA-N 284.359 3.176 0 50 CGAA CCC(CC)N(C)Cc1ccc(OC)cc1OC 130995968 WWPQTOYUDHWQNR-UHFFFAOYSA-N 251.370 3.324 0 50 CGAA CC[C@H](C)NC(=N)NCCc1cc2ccccc2s1 849031233 BYWZTQYMPXERPF-NSHDSACASA-N 275.421 3.356 0 50 CGAA C[C@H](O)[C@H](C)CNCc1ccc(CC2CCC2)cc1 2325841645 BYVUUOHUSBZPOM-KGLIPLIRSA-N 261.409 3.136 0 50 CGAA O=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12 308836 CVNRWJPNNAPGIN-UHFFFAOYSA-N 278.311 3.093 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nccs1 475296 SEPRNHLNFQUYNU-MRVPVSSYSA-N 282.752 3.203 0 50 CGAA c1cncc(Nc2nc(-c3ccncc3)cs2)c1 613680 SQCNBGBUKCWMFH-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA O=C(O)C[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1 1724382 MGMOTQPFSPLGOV-GDBMZVCRSA-N 284.311 3.113 0 50 CGAA CCOc1ccccc1OCCCCN1CCCC1 2931471 GAFQWYQDGOPLCF-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA CC(C)N(C)CCOC(=O)c1ccc(C(C)(C)C)cc1 4680629 ZZBGIYWYBWCKLA-UHFFFAOYSA-N 277.408 3.481 0 50 CGAA O=C(Cc1ccccc1F)Nc1cc(F)ccc1F 6376665 ULIQISOYNHMUQD-UHFFFAOYSA-N 265.234 3.285 0 50 CGAA Cn1c(-c2csc3c2CCCC3)n[nH]c1=S 6861554 HGDUMJUNVVQPLT-UHFFFAOYSA-N 251.380 3.085 0 50 CGAA CC(C)Oc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101982859 IGFVZQNLNUGRKA-DUVNUKRYSA-N 273.376 3.392 0 50 CGAA CCc1cnc(CN2CCC(OC3CCC3)CC2)s1 418098841 YOTAAHGEFYVZDB-UHFFFAOYSA-N 280.437 3.239 0 50 CGAA O=C(Nc1ccccc1)[C@@H]1CCCN1C1CCCCC1 55095305 RESWNLDCSHJKQL-INIZCTEOSA-N 272.392 3.422 0 50 CGAA Cc1onc(-c2ccc(F)cc2Cl)c1C(=O)O 114805340 DROLZAWXQQHRCF-UHFFFAOYSA-N 255.632 3.141 0 50 CGAA Cc1ccc(O[C@@H](C)CC[C@H](C)N2CCOCC2)cc1 22064972 GJFRILIBKQXQBC-HOTGVXAUSA-N 277.408 3.263 0 50 CGAA CC(C)[C@H]1N(C(=O)c2ccccc2-n2cccn2)CC1(C)C 350690059 HIQGELXTGMSNMO-MRXNPFEDSA-N 297.402 3.379 0 50 CGAA CCCCN1CCN(CC[C@@H](C)c2ccc(C)o2)CC1=O 215587997 DTUHHPXHYCUCTF-CQSZACIVSA-N 292.423 3.026 0 50 CGAA Cc1ccnc(C)c1NC(=O)C[C@@H](C)c1c(C)noc1C 331156629 VTSQIBLGRYWUIZ-SNVBAGLBSA-N 287.363 3.436 0 50 CGAA c1ccc2c(c1)OCC[C@@H]2c1noc(-c2ccoc2)n1 356557331 BHCZNVPHMPOVGL-LBPRGKRZSA-N 268.272 3.244 0 50 CGAA c1ccc2nc(-c3ccc4c(c3)OCO4)cnc2c1 32537219 YALFPXMVZCUZHX-UHFFFAOYSA-N 250.257 3.026 0 50 CGAA COc1cccc(C2CCN(C[C@@H](O)C(C)C)CC2)c1F 366587392 VIYYMHKDNPZTSN-OAHLLOKOSA-N 295.398 3.031 0 50 CGAA Cc1ccc(-c2ccnc(-c3ccccc3CO)n2)c(C)n1 71747878 WNMHHBHRMINWPD-UHFFFAOYSA-N 291.354 3.315 0 50 CGAA CCOc1cccc(NC(=O)Nc2ccncc2F)c1 156939332 NZVHKQYQEBYSLX-UHFFFAOYSA-N 275.283 3.263 0 50 CGAA CCOC1(c2nc(-c3cc(CC)ccn3)no2)CCCC1 289329381 ZJDYAWCANQXUFX-UHFFFAOYSA-N 287.363 3.500 0 50 CGAA O[C@@H]1c2ccc(-c3ccccc3)cc2OC[C@H]1N1CCCC1 426598825 GKUAEDYNTKMACA-IEBWSBKVSA-N 295.382 3.244 0 50 CGAA Cc1noc(C)c1CNC(=O)[C@H]1CCCc2ccccc21 148482204 BCMMZCCJDRZQOR-HNNXBMFYSA-N 284.359 3.028 0 50 CGAA CCCCOC(=O)N1CCC[C@H](c2nccn2CC)C1 91350530 FSOOVEQFYZWRDG-ZDUSSCGKSA-N 279.384 3.019 0 50 CGAA CC(C)NC(=O)Nc1ccc(-c2cccc([C@@H](C)O)n2)cc1 96163879 UUEJEKMRTVNVMF-GFCCVEGCSA-N 299.374 3.332 0 50 CGAA Cc1c[nH]c(CN(C)Cc2cccc(C(F)(F)F)c2)n1 97553296 DOIGVNKSJOMMFE-UHFFFAOYSA-N 283.297 3.369 0 50 CGAA CC(C)c1nn(C)cc1NC(=O)CO[C@@H]1CCCC[C@H]1C 331111432 JBXHCRHNSZGUTB-TZMCWYRMSA-N 293.411 3.077 0 50 CGAA CN(Cc1cc(C2CC2)on1)Cc1nc2ccccc2n1C 97468128 SLAHZNIWWTWIPR-UHFFFAOYSA-N 296.374 3.071 0 50 CGAA NCCOc1ccccc1CCc1ccc(Cl)cc1 601008705 WRDNNYDDUNHVNY-UHFFFAOYSA-N 275.779 3.463 0 50 CGAA Fc1ccc(-c2n[nH]cc2CN[C@@H]2CCCSC2)cc1 267240039 XQCRGXQSGRARPR-CQSZACIVSA-N 291.395 3.201 0 50 CGAA C=CC(=O)N(c1ccc(C)c(C)c1)C1CCOCC1 1776007276 NAMMZVCKXFKEGT-UHFFFAOYSA-N 259.349 3.001 0 50 CGAA Cc1cc(NCC2CCN(c3ccncc3)CC2)ccn1 274967216 XMPPYTGVKIUUTR-UHFFFAOYSA-N 282.391 3.114 0 50 CGAA Cc1nc(N2C[C@H](O)C[C@@H]2C2CCCCC2)sc1C 170031200 WJWFCJORNZAXBJ-ZIAGYGMSSA-N 280.437 3.280 0 50 CGAA Cc1ccc(C(=O)NC(C)(C)CCN2CCCCCC2)o1 170599064 WTLWOKVZEPGSSX-UHFFFAOYSA-N 292.423 3.363 0 50 CGAA Cc1cccc(C)c1NC(=O)N1C[C@@H](CO)c2ccccc21 583651899 VNRIJUDRYCMDCS-AWEZNQCLSA-N 296.370 3.431 0 50 CGAA OC[C@H]1C=C[C@@H](Nc2ccc3cnc(Cl)cc3c2)C1 585092497 AUYYZQJEPUGLJT-GXFFZTMASA-N 274.751 3.237 0 50 CGAA CCCc1cc(C(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)ccn1 214891651 LMIWCUGOIIBCNA-JKSUJKDBSA-N 284.403 3.462 0 50 CGAA Oc1ccc(OC(F)(F)F)c(Br)c1 2559523 GVPNWQKCKBFPBG-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA in-vitro COc1ccc(NC(=O)Cc2ccc(F)cc2)cc1OC 5680270 GBZNNOYXVLTLPN-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1 12138436 RURFFYJJYWBPGP-UHFFFAOYSA-N 296.370 3.008 0 50 CGAA CC(C)(C)C1CCC(OC[C@H](O)CN2CCCCC2)CC1 12381377 CENOXFXHNKZZRG-AQFXKWCLSA-N 297.483 3.455 0 50 CGAA CCN1CCC(NC(=O)c2cccc3ccccc23)CC1 16604404 MQIRGOLTOAJGHO-UHFFFAOYSA-N 282.387 3.054 0 50 CGAA CC(C)(C)OC(=O)n1ncc2c(Cl)cccc21 165613523 ALMBMUVQFCWDSN-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA COC(=O)c1ccc2c(Br)c(O)ccc2c1 204273496 LQDXYGMUCIPYQD-UHFFFAOYSA-N 281.105 3.095 0 50 CGAA C[C@H](CCc1ccccc1)NC(=S)Nc1cccnc1 112127 YGFQEJMRLBKQPB-CYBMUJFWSA-N 285.416 3.389 0 50 CGAA CN(C)c1ccc(C(=S)NCCc2ccccc2)cc1 1443669 KSWNYFBWZPYSAD-UHFFFAOYSA-N 284.428 3.260 0 50 CGAA O[C@@H]1CCN(Cc2cc(-c3cccs3)cs2)C1 2325775400 BKNOPULPNHQAEK-LLVKDONJSA-N 265.403 3.043 0 50 CGAA C[C@H]1CCC(C)(C)CN1c1ccc2nnc(C3CC3)n2n1 2325790933 XZLQIPOUBIBRFL-NSHDSACASA-N 285.395 3.017 0 50 CGAA C[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@@H](C)[N@@]12 1857795341 XZLNFPPKSCCWQA-JSOPPFHZSA-N 262.356 3.435 0 50 CGAA CCOC(=O)c1sc2cccc(Cl)c2c1N 140847 YGLSXTDCHUONFR-UHFFFAOYSA-N 255.726 3.314 0 50 CGAA O=Cc1cccc(OC(=O)c2ccccc2Cl)c1 566022 ZRBMRVWMDNRGBH-UHFFFAOYSA-N 260.676 3.372 0 50 CGAA O=C(Nc1ccc(Br)cn1)c1ccccc1 1052191 MFKRAURWADCYQW-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA CCCCCO[C@H](NC(=O)OC)C(Cl)(Cl)Cl 2141143 JVPRUMSWFLPTAV-ZETCQYMHSA-N 292.590 3.246 0 50 CGAA CCOCCOC(=O)Nc1cccc(N(CC)CC)c1 2166447 RZHNDBVTCQOYCF-UHFFFAOYSA-N 280.368 3.118 0 50 CGAA COc1cccc(OCCCCCN2CCCC2)c1 2880575 YYHYMQMOCGBZDJ-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA CCCC(=O)Nc1nc2ccc(NC(=O)CC)cc2s1 4839201 GVWDCCCOAWOCTA-UHFFFAOYSA-N 291.376 3.383 0 50 CGAA COc1c(C)cccc1C(=O)Nc1ccc(N(C)C)cc1 4865876 HGLHMPOSKYPWCZ-UHFFFAOYSA-N 284.359 3.322 0 50 CGAA CC(=O)Oc1cccc(C(=O)Nc2ccc(F)cc2)c1 4869281 WRQIPUUHMRRNQQ-UHFFFAOYSA-N 273.263 3.003 0 50 CGAA Cc1ccc2cc(CN[C@@H](CO)c3ccsc3)ccc2n1 225465785 PTFMSHONUZNLOM-KRWDZBQOSA-N 298.411 3.428 0 50 CGAA COCCCN[C@H](C)c1sc(-c2cccnc2)nc1C 225478845 QYFDZOOEKVERHL-LLVKDONJSA-N 291.420 3.201 0 50 CGAA CC(C)(C)NCc1cc(Br)ccc1F 22149216 XRLWPFDRVNNGIH-UHFFFAOYSA-N 260.150 3.476 0 50 CGAA CCCN(CC)CCc1c[nH]c2ccc(OC)cc12 59043940 OQHFIOKNGNJPPF-UHFFFAOYSA-N 260.381 3.451 0 50 CGAA in-vitro c1cc2c(-c3noc(CC[C@H]4CCCCO4)n3)cc[nH]c-2n1 351153512 LEUOTOQXIZATIZ-LLVKDONJSA-N 298.346 3.066 0 50 CGAA CCOc1ccccc1-c1ccc(CN(C)C)cn1 65408704 JYRMCBMRHMNXEP-UHFFFAOYSA-N 256.349 3.209 0 50 CGAA CC[S@](=O)[C@H]1CCC[C@@H](NCc2sccc2C)C1 229857475 PXHIJGJIGSDJGA-VBHSOAQHSA-N 285.478 3.226 0 50 CGAA Cc1cc(CN(C)CC2(c3ccccc3F)CC2)on1 20537025 BVHLMRNDYWEKED-UHFFFAOYSA-N 274.339 3.286 0 50 CGAA Cc1n[nH]c2c1[C@H](c1ccccc1C(F)(F)F)CC(=O)N2 35171252 FFIHLKDALIDOCR-VIFPVBQESA-N 295.264 3.211 0 50 CGAA C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1 5560 DKYWVDODHFEZIM-NSHDSACASA-N 254.285 3.106 0 50 CGAA biogenic,fda COCc1nc2ccccc2n1CCc1ccccc1 38141738 NKANPLQXIPRQKX-UHFFFAOYSA-N 266.344 3.425 0 50 CGAA Cc1nn(CC(=O)N[C@H](C)c2ccccc2)c(C)c1Cl 4753352 AEIXCPROCWMTML-SNVBAGLBSA-N 291.782 3.031 0 50 CGAA CCCCc1ccc(-n2c(S)nnc2CC)cc1 6390624 QSCFPEXLQIMVCV-UHFFFAOYSA-N 261.394 3.461 0 50 CGAA Cc1ccc(C)c(-n2c(S)nnc2-c2ccco2)c1 6533787 YEFKECYJBYDOBQ-UHFFFAOYSA-N 271.345 3.433 0 50 CGAA CCOC(=O)c1cc(Cl)cc(Br)c1 36532950 PQIMKYGTOMCPME-UHFFFAOYSA-N 263.518 3.279 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2coc(C(C)C)n2)on1 215744450 KMXGGQBGCCFXFC-ZDUSSCGKSA-N 275.352 3.432 0 50 CGAA COc1cccc2ccc(CN3CCC(F)(F)CC3)nc12 215423963 ZGFRATLHVBEFFT-UHFFFAOYSA-N 292.329 3.475 0 50 CGAA O=C(CC1CCNCC1)N1CC2(CCCC2)c2ccccc21 238128237 KMNYQCJKXGCRJL-UHFFFAOYSA-N 298.430 3.235 0 50 CGAA CC[C@H]1CN(CCCC(=O)O)CC[C@H]1c1ccccc1 245467559 KASSYUMWZXPILD-GOEBONIOSA-N 275.392 3.367 0 50 CGAA CCC(CC)NC(=O)C1(c2ccccc2)CCOCC1 71385477 BFGQUIYNNBCVPM-UHFFFAOYSA-N 275.392 3.040 0 50 CGAA CC(C)c1ccc(CCN2CCCC[C@@H]2C(=O)O)cc1 263384643 COGBUXNWWOCLJS-MRXNPFEDSA-N 275.392 3.292 0 50 CGAA CN(C)C(=O)N1Cc2ccccc2C[C@@H]1c1ccccc1 174656257 GCOBBUBWTZAWMV-QGZVFWFLSA-N 280.371 3.468 0 50 CGAA Cc1noc(C)c1/C=C/c1nc2ccc(C(=O)O)cc2o1 339116937 RLIRYKYHLWPWQV-GQCTYLIASA-N 284.271 3.301 0 50 CGAA C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCCO1 263888269 VATZOZCSOLTBAT-QMMMGPOBSA-N 294.704 3.369 0 50 CGAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C[C@H]1c1ccccc1 49581910 YOQSWKMNZBOUGT-OLZOCXBDSA-N 291.347 3.069 0 50 CGAA CCn1cc([C@H](C)NCc2cc(F)cc(F)c2)cn1 177718610 KULAALWYRSGPEZ-JTQLQIEISA-N 265.307 3.032 0 50 CGAA Cc1ccccc1CC1(NC(=O)C[C@@H](C)n2ccnc2)CC1 426667184 ZQOKTKVTFCYOQV-OAHLLOKOSA-N 297.402 3.034 0 50 CGAA COc1cccc(OC)c1-c1cccc(N(C)C)c1 143402661 AUQSKFSKOSOJGL-UHFFFAOYSA-N 257.333 3.437 0 50 CGAA COC(=O)c1ccccc1-c1cc(OC)ccc1OC 95495529 AYUNSTUJGSLMOX-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA O=C(c1csc2ccccc12)N1C[C@H](F)[C@H](F)C1 295785419 TWQQDKBUSNYJIA-PHIMTYICSA-N 267.300 3.033 0 50 CGAA Cc1ccc(-c2cccc(C(=O)N[C@H]3CC[C@@H](N)CC3)c2)o1 244796082 RSLFFFNGYICNAE-IYBDPMFKSA-N 298.386 3.255 0 50 CGAA O=C(O)C1(c2cccc(Br)c2)CC(F)(F)C1 259559078 CHQIFDPOFMBGAV-UHFFFAOYSA-N 291.091 3.201 0 50 CGAA CCCN1C(=O)c2cc(N)ccc2Oc2ccccc21 821864281 LJOQGYWTGWKISA-UHFFFAOYSA-N 268.316 3.431 0 50 CGAA C[C@H](N[C@H](CC1CCC1)c1ccccc1)c1cnn(C)n1 585134768 JIZVZTYLFACSDT-XJKSGUPXSA-N 284.407 3.397 0 50 CGAA Cc1cccc2c1CCN2C(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2N1 1579778747 AGFBKEBMIWPNKV-UAGQMJEPSA-N 298.430 3.195 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCCCC2=O)CC1 79033790 WPVRVDKDXFXDFM-UHFFFAOYSA-N 267.369 3.147 0 50 CGAA in-vitro CCCC(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 109694816 UEXINZLACIMUHA-MRXNPFEDSA-N 295.810 3.412 0 50 CGAA C[C@@H]1CO[C@@H](c2cccc(Cl)c2)CN1Cc1ccon1 189509189 XQJHGMQPNUNNKM-IAQYHMDHSA-N 292.766 3.290 0 50 CGAA CCS[C@@H](C)c1nc(CCC(=O)OC)cs1 195231192 SWPXWJANVXMRFB-QMMMGPOBSA-N 259.396 3.063 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2nc(C)cs2)on1 88578377 KEFPXRGQPIKPIH-NSHDSACASA-N 263.366 3.085 0 50 CGAA CCOc1ccc(/C=C/C(=O)NCc2ccco2)cc1 207514 BKVZSGXQNLRZDX-JXMROGBWSA-N 271.316 3.008 0 50 CGAA CC(=O)c1ccc(C(=O)OC[C@H]2CCCCC2(F)F)[nH]1 1875265851 KHVITEAWAUDBQH-SNVBAGLBSA-N 285.290 3.200 0 50 CGAA Cc1ccc(S(=O)(=O)Oc2cncc3ccccc23)cc1 2023751 YZERKZTZGUTSFJ-UHFFFAOYSA-N 299.351 3.311 0 50 CGAA in-vitro CC[C@H]1CN(Cc2cc[nH]n2)Cc2ccc(Cl)cc2O1 11784793 QQUFBKNOYANWRN-AWEZNQCLSA-N 291.782 3.236 0 50 CGAA C[C@@H](Cc1ccc(Cl)cc1)N[C@H](CO)C(C)(C)C 20455656 XWQVCDRJCNTOBR-SMDDNHRTSA-N 269.816 3.268 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(C(=O)OC)cc1 5464204 STKIFPQNBYBHBN-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 5059648 DARQMQSEPIORQR-UHFFFAOYSA-N 255.195 3.064 0 50 CGAA CC(C)Oc1ccccc1C(=O)NCc1ccccc1 12137781 MMFGXSMBYKCRPL-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA CCOC(=O)Nc1sc(C)c(CC)c1C(=O)NC1CC1 13329325 BBBLXNFCTHCZEA-UHFFFAOYSA-N 296.392 3.080 0 50 CGAA Cc1ncc(-c2nccn2-c2c(C)nn(C(C)C)c2C)cn1 1857688642 UURZTYTWMBCQHU-UHFFFAOYSA-N 296.378 3.032 0 50 CGAA Cn1ccnc1-c1nccn1C[C@@H]1CC[C@H]2CCC[C@H]21 1857702090 ZLUODVWWLNNGFO-HZSPNIEDSA-N 270.380 3.110 0 50 CGAA CCN1CC[C@@H](n2ccnc2-c2cccc3cc[nH]c23)C1 1857713375 XCCRMEJAHJKIBQ-CQSZACIVSA-N 280.375 3.298 0 50 CGAA C/C=C(\C)CN1CC[C@H](c2sccc2C)[C@@H](O)C1 248231077 ALHSKZGKHRXJOO-QJFYAXPHSA-N 265.422 3.173 0 50 CGAA COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 968077 LNIQZRIHAMVRJA-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA endogenous,in-man Fc1cc(Br)ccc1OC(F)(F)F 2575686 SBSFDYRKNUCGBZ-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA in-vitro O=C(NC1CCCC1)c1cc2ccccc2cc1O 2880842 BKNBEOLPIHQBIY-UHFFFAOYSA-N 255.317 3.218 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccccc1F 227221204 OQQVZEVXWHEYOL-CQDKDKBSSA-N 277.339 3.043 0 50 CGAA CN(Cc1ccccc1)C1CCN(C(=O)c2ccco2)CC1 4745408 NQVMXMIOFFPYBN-UHFFFAOYSA-N 298.386 3.016 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1 5558192 QWBGAZFSJXXXFR-LLVKDONJSA-N 259.280 3.232 0 50 CGAA O=c1[nH]c2ccc(Cl)cc2c(O)c1Cc1ccccc1 13571139 UPOCVBGJUWKZNY-UHFFFAOYSA-N 285.730 3.478 0 50 CGAA OC1(CCNc2nccc3ccccc23)CCCC1 404210657 URBMBUQHCDWKFG-UHFFFAOYSA-N 256.349 3.342 0 50 CGAA CCc1nc(CN(C)Cc2ccccc2C(=O)O)cs1 328183323 ZOJGJXDKOAOVTQ-UHFFFAOYSA-N 290.388 3.036 0 50 CGAA O=Cc1ccc(COc2ccccc2Br)o1 373468 MXSIOCHELDQBTL-UHFFFAOYSA-N 281.105 3.434 0 50 CGAA COc1ccccc1OCc1nc(-c2ccccc2)no1 432865 MWQBMZAOWXRVAR-UHFFFAOYSA-N 282.299 3.324 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cc1 569615 PWCLSORJJISUET-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C 1507820 POUMGZWATATDRY-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA CCOC(=O)c1cccc(OC(=O)c2ccccc2)c1 4652779 ICHNEFNYTRSRSK-UHFFFAOYSA-N 270.284 3.083 0 50 CGAA CC(C)(C)C1CCC(OC(=O)CN2CCCC2)CC1 4845605 MDIKSHNLQRDYGW-UHFFFAOYSA-N 267.413 3.230 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1ccc(F)c(C)c1 6703496 MRYNHTWFIXREBZ-UHFFFAOYSA-N 293.363 3.497 0 50 CGAA CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccc1 8498772 HNGUEBBKELEITP-OAHLLOKOSA-N 299.370 3.169 0 50 CGAA COc1ccc([C@H](C)NC(=O)COc2cccc(C)c2)cc1 59351901 HKAIZIMNEOAICJ-AWEZNQCLSA-N 299.370 3.260 0 50 CGAA CCOc1ccccc1N1Cc2ccccc2C1=N 100745799 JVCAMEOXOGNUMQ-UHFFFAOYSA-N 252.317 3.431 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 102662528 CWOOBLTUGHIOGR-ORIJERBGSA-N 273.376 3.067 0 50 CGAA CNCCCOc1ccccc1-c1ccc2c(c1)OCO2 67818116 ZDYSBNXSELHACA-UHFFFAOYSA-N 285.343 3.071 0 50 CGAA Cc1cc(C)c(C)c(OCCN2C[C@H](C)O[C@@H](C)C2)c1 20166920 GPQPTBDIBGCOCI-GJZGRUSLSA-N 277.408 3.100 0 50 CGAA COCC(=O)Nc1cccc(-c2cccc(OC)c2F)c1 67514837 CBNGHIKBCFYREW-UHFFFAOYSA-N 289.306 3.086 0 50 CGAA CC(C)CCC[C@@H]1CN(Cc2ccncc2)CCO1 65432082 IWARMRIQTIUKST-MRXNPFEDSA-N 262.397 3.109 0 50 CGAA O=Cc1c(Cl)[nH]c2ccc(Br)cc12 3672826 FZBYTBFQYOWVCS-UHFFFAOYSA-N 258.502 3.396 0 50 CGAA Cc1nnsc1CN(C)Cc1cccc2ncccc12 219138030 XLOBETBOHFEONC-UHFFFAOYSA-N 284.388 3.027 0 50 CGAA CSCCCNC(=O)Nc1ccc(C)cc1C 77178167 GCJUUULKZXRIQB-UHFFFAOYSA-N 252.383 3.178 0 50 CGAA Cc1cscc1C(=O)N1CCC[C@H]1c1cccnc1 335390342 UXZUQMVLDLKKEZ-AWEZNQCLSA-N 272.373 3.429 0 50 CGAA COc1ccc(OC)c(-c2ccnc3[nH]ccc23)c1 72164188 QQZDLMZAFVSAEQ-UHFFFAOYSA-N 254.289 3.247 0 50 CGAA Cc1ncsc1CNc1ccc2c(c1)CCCC(=O)N2 130408325 PMMCXZFQJQYLGS-UHFFFAOYSA-N 287.388 3.338 0 50 CGAA O=C(c1ccc(Cl)s1)N1CCO[C@H](c2ccco2)C1 176722619 CTBCMZQYDLYSSE-JTQLQIEISA-N 297.763 3.208 0 50 CGAA COc1ccnc(-c2c(OC)cc(C)cc2OC)c1 426510026 GUCJBMLQSXRDJX-UHFFFAOYSA-N 259.305 3.083 0 50 CGAA CC(C)c1ncc(C(=O)N2CCC[C@@H]2c2ccco2)cn1 97475029 XFBUOESXGGNKNA-CYBMUJFWSA-N 285.347 3.170 0 50 CGAA CCCc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96137661 GXVONRIEJBQXPL-CYBMUJFWSA-N 258.321 3.193 0 50 CGAA CC(=O)N(CC[C@H](N)c1ccccc1)c1ccccc1C 96027830 WXJBFVODTRARIZ-KRWDZBQOSA-N 282.387 3.438 0 50 CGAA Cc1cccc(C)c1OC[C@H](C)Nc1nnc(C2CC2)o1 91625883 YCGTZDODHOQPGC-LBPRGKRZSA-N 287.363 3.443 0 50 CGAA CC(=O)c1sc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)nc1C 252427603 SFZLZJMOYCFWRG-GARJFASQSA-N 278.377 3.029 0 50 CGAA CN1CCC(OCCCN[C@H]2CCCC(C)(C)C2)CC1 823764831 JVHRPRWIOWWIDT-HNNXBMFYSA-N 282.472 3.046 0 50 CGAA Cc1cc(SCc2ccno2)nc(-c2ccccn2)n1 1875287832 BQFQCCZXEHUPSE-UHFFFAOYSA-N 284.344 3.127 0 50 CGAA COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2)cc1 951723510 ZZLMODNXAWXTBC-GFCCVEGCSA-N 284.311 3.123 0 50 CGAA C[C@@H](C[C@H](C)SC1CCCC1)NCc1cc[nH]n1 888098670 NSECJHFPKLXPHF-RYUDHWBXSA-N 267.442 3.342 0 50 CGAA Brc1ccc(OCC2CCOCC2)cc1 52172891 CRGSWKUNFYCFDU-UHFFFAOYSA-N 271.154 3.255 0 50 CGAA in-vitro FCCc1ccc(OCc2nnc3n2CCCCC3)cc1 1775993379 ZHDWSIMPFMTCBM-UHFFFAOYSA-N 289.354 3.096 0 50 CGAA Cc1cccc([C@H]2CCCN2c2ncnc(N)c2Cl)c1 302881128 HTTPOTVWNRSSCO-GFCCVEGCSA-N 288.782 3.362 0 50 CGAA C[C@H](CCc1c[nH]c2ccccc12)N[C@H]1CCC[C@H](O)C1 631572316 PDQNATIBCVRBOC-KBMXLJTQSA-N 286.419 3.382 0 50 CGAA C[Si](C)(c1ccccc1CO)c1cccc2ccccc12 169745232 QYFMWBREKHLBGO-UHFFFAOYSA-N 292.454 3.155 0 50 CGAA in-vitro CCS[C@@H]1CCCC[C@H]1NCc1noc(C2CC2)n1 170605258 JTPBZVYLMXYIBI-VXGBXAGGSA-N 281.425 3.101 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)OC(CC)CC)cc1 754788323 KAEJUWVHRUXAAO-UHFFFAOYSA-N 261.321 3.157 0 50 CGAA CC[C@H](Nc1ccc(C(C)=O)cn1)[C@H]1CCCCO1 585091326 KILGDQMNSHHQEH-UONOGXRCSA-N 262.353 3.044 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)CSc1nccn1C 5359601 WCONEGDKUUROBD-UHFFFAOYSA-N 295.795 3.113 0 50 CGAA CCN(CC)CCN(C)[C@H](C)Cc1ccccc1F 19609087 ROXRGXOCHVWASA-CQSZACIVSA-N 266.404 3.030 0 50 CGAA COc1cccc(CCC(=O)NCc2cccs2)c1F 225491392 WBDUOCPJYLFRFS-UHFFFAOYSA-N 293.363 3.145 0 50 CGAA O=C(Nc1cccnc1C1CC1)c1ccc(NC2CC2)nc1 1262348686 QCWXUFJBUZLBFM-UHFFFAOYSA-N 294.358 3.181 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(C)c1 444984 NYQYMYGZIHEMPA-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA C[C@@H](c1nc(C2CC2)no1)N1CCC[C@@H](C(F)(F)F)C1 229236620 HALBHMSEKVNJOU-WCBMZHEXSA-N 289.301 3.282 0 50 CGAA CC1=CCC[C@H](C)[C@@H]1CNC[C@@H]1CCc2nccn2C1 328657101 ZZSAILZUFSBFFY-HRCADAONSA-N 273.424 3.028 0 50 CGAA O=C(CCCc1ccccc1)Nc1ccc(C(=O)O)cc1 198208 GUKZHIRIDPOHFA-UHFFFAOYSA-N 283.327 3.346 0 50 CGAA C[C@@H](NCc1cn(CC2CC2)nn1)c1coc2ccccc12 2325797421 RWJINGWYEIJXTK-GFCCVEGCSA-N 296.374 3.285 0 50 CGAA O=C(NC[C@H]1CCCO1)c1ccc(-c2ccccc2)cc1 133330 AKJIOGCTLJTWIO-QGZVFWFLSA-N 281.355 3.262 0 50 CGAA C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccccc1 155808 SZQSUGTWGHSRCR-GFCCVEGCSA-N 280.327 3.064 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1C 174054 KZBPDJWSZMORFP-UHFFFAOYSA-N 290.413 3.492 0 50 CGAA CCc1ccc(NC(=S)NC(=O)c2cccs2)cc1 174063 FPCJEGNWGNMKLY-UHFFFAOYSA-N 290.413 3.437 0 50 CGAA Cc1ccc(S(=O)(=O)c2cc(C)ccc2C)cc1 225791 GKNGBKLNJPDXGS-UHFFFAOYSA-N 260.358 3.445 0 50 CGAA CNc1nnc(-c2ccccc2)c(-c2ccccc2)n1 300149 LHWJYXONBAEPKR-UHFFFAOYSA-N 262.316 3.247 0 50 CGAA CC[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)=[N+]1[O-] 305532 YHUXXGFYUWQWHG-CQSZACIVSA-N 282.771 3.249 0 50 CGAA CCc1ccc(OCC(=O)Oc2ccc(OC)cc2)cc1 358990 CONWBYZTNBEBCA-UHFFFAOYSA-N 286.327 3.242 0 50 CGAA Cn1c(COc2ccc(F)cc2)nc2ccccc21 615462 UELQPMYVOWTTFY-UHFFFAOYSA-N 256.280 3.291 0 50 CGAA COCCNc1ncnc2scc(-c3ccccc3)c12 1822998 QRWBAOLBUGGBOB-UHFFFAOYSA-N 285.372 3.417 0 50 CGAA O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)on1 2465634 NNNDKOFKRZLNMU-UHFFFAOYSA-N 290.225 3.465 0 50 CGAA aggregator O=Cc1ccc(-c2ccc(-c3ccc(C=O)o3)o2)o1 2519623 OXLKPJQVXJLUFL-UHFFFAOYSA-N 256.213 3.425 0 50 CGAA C[C@@H]1CCCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)C1 2746640 NXZZWTCJHRYAFM-VXGBXAGGSA-N 281.783 3.366 0 50 CGAA O=C(O)c1cncc(-c2ccc(C(F)(F)F)cc2)c1 4204115 PLXNLWPGOSMAHX-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA CCC(=O)Oc1ccc(C(=O)Nc2cccc(F)c2)cc1 4841625 JRDYBKXLHUGEMV-UHFFFAOYSA-N 287.290 3.393 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2ncccc2C)c1 6714054 OSABSNXDQJZIKS-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA COc1cccc(NC(=O)N[C@H]2CCCC[C@H]2C)c1 6742480 NEXRKNUCOVWCRT-RISCZKNCSA-N 262.353 3.395 0 50 CGAA Fc1ccccc1CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 101179450 PINDRGIBDITAQC-RLFYNMQTSA-N 288.410 3.132 0 50 CGAA O[C@@H](CCNc1cccc(C(F)(F)F)c1)C(F)(F)F 1390079 DIXQZNUQWAYUBA-VIFPVBQESA-N 287.203 3.431 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccccc2)c(C)c1 10446128 HWLZNRYTNNWXDA-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA COc1ccc([C@H](N)[C@@H]2C[C@H]2c2ccccc2)cc1 250568784 DIYHWPCDTHBWBZ-BBWFWOEESA-N 253.345 3.499 0 50 CGAA COCc1ccccc1CN[C@H](C)c1ccc2c(c1)OCO2 119569951 OMLOPAFFKBSIDL-CYBMUJFWSA-N 299.370 3.413 0 50 CGAA Cc1ccccc1[C@@H](C)NCc1cnc2ccccn12 121817314 ARYSQFIALFVZJX-CQSZACIVSA-N 265.360 3.494 0 50 CGAA CC1(C)COC(c2ccccc2Br)=N1 1761691 XLCYXINIUJNTPF-UHFFFAOYSA-N 254.127 3.005 0 50 CGAA biogenic CN(c1ncc(C(F)(F)F)cc1Cl)n1cccc1 4091322 XPFASJZIOYCDJE-UHFFFAOYSA-N 275.661 3.455 0 50 CGAA CCOC(=O)C(C)(C)Oc1ccc(Br)cc1 6401548 IOVDAUBZQSIHIQ-UHFFFAOYSA-N 287.153 3.170 0 50 CGAA CCN(C(=O)c1ccccc1-c1ccccc1)[C@@H](C)CO 71754170 ZINQZCCZBJUQOT-AWEZNQCLSA-N 283.371 3.197 0 50 CGAA c1ccc(C[C@H]2CCCN(CC3CCOCC3)C2)cc1 363964341 PLSVFEYGJQKNMD-GOSISDBHSA-N 273.420 3.368 0 50 CGAA C[C@H](NC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32)c1ccccc1 216378603 PJOPIJOXMNLNTF-LACBEWGXSA-N 277.367 3.408 0 50 CGAA Cc1cc(N[C@@H]2CCc3ccccc3C2)n2nccc2n1 72475452 BVWCGNROVPTKDC-OAHLLOKOSA-N 278.359 3.007 0 50 CGAA CN(C)[C@@H]1CCN(Cc2cccc(OC3CCCC3)c2)C1 216480107 ZQPDXZIAGUZDAW-MRXNPFEDSA-N 288.435 3.144 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CC[S@](=O)[C@H]2CCO[C@@H]2C)C1 245552837 QAKMCTLPQBRYNG-SCQTYWGTSA-N 272.454 3.375 0 50 CGAA CC(C)c1ncc(CN2C[C@H]3C4CCC(CC4)[C@H]3C2)cn1 71757016 GWTZFNYEVXRTPC-UCUFBTAOSA-N 285.435 3.468 0 50 CGAA c1ccc(C23CC(CN2c2ccc4nccnc4n2)C3)cc1 606444904 FSWAAMCMQDWHGB-UHFFFAOYSA-N 288.354 3.150 0 50 CGAA Cc1ccc(C(=O)[C@@H](CC(=O)O)c2ccccc2)cc1 217217274 DZPPSZUHPSJMKW-HNNXBMFYSA-N 268.312 3.436 0 50 CGAA CC1(C)C(C(=O)N2CCCC[C@@H]2c2cn[nH]c2)C1(C)C 174852937 GDJBCOHJSYGKBB-GFCCVEGCSA-N 275.396 3.146 0 50 CGAA COc1cc(-c2ccc3c(n2)CCC3)cc(OC)c1OC 426477470 XTXRGGKGRXDHKW-UHFFFAOYSA-N 285.343 3.263 0 50 CGAA CCCN(CCC)C(=O)[C@@H](c1cccc(C)c1)N(C)C 95385348 GLHHJDGANIPFCI-MRXNPFEDSA-N 276.424 3.246 0 50 CGAA CN(C)c1cccc(-c2ccc(CN3CCCC3)cn2)c1 97743393 DPQGDTGOBHVYLN-UHFFFAOYSA-N 281.403 3.410 0 50 CGAA Cn1ccc2ccc(C(=O)NC3Cc4ccccc4C3)cc21 95501802 YQCKKFPFKQCQBW-UHFFFAOYSA-N 290.366 3.076 0 50 CGAA C[C@H]1CCN(CCCn2ccnc2)[C@H](c2ccco2)C1 183183365 NUNDUXKGDUPTGV-GJZGRUSLSA-N 273.380 3.339 0 50 CGAA Cc1cnc(CN(C)[C@H](c2ccccn2)C2CC2)c(C)c1O 253536090 IDDOLIGBZNAPDA-KRWDZBQOSA-N 297.402 3.382 0 50 CGAA Nc1ccc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)cc2)cc1 534663448 PTAOSBXEUQINPF-XJKSGUPXSA-N 283.327 3.035 0 50 CGAA Cc1csc(CNC[C@@](C)(O)c2cccc(Cl)c2)n1 185120390 AEDQMTSADAHVTG-CQSZACIVSA-N 296.823 3.102 0 50 CGAA CCn1ccc2c(CN(C)C[C@@H]3CCOC3)cccc21 823587856 JBCRFYMOVQXFGQ-AWEZNQCLSA-N 272.392 3.130 0 50 CGAA CCOc1ccc(O[C@H](C)c2nnc3n2CCCC3)cc1 863967277 POHRQCBLNXGJOB-GFCCVEGCSA-N 287.363 3.153 0 50 CGAA CC(C)CNC(=O)CSCc1ccc(Cl)cc1 2964117 AMBDORSJFDBTSW-UHFFFAOYSA-N 271.813 3.345 0 50 CGAA CCc1ccc(CS(=O)(=O)N[C@]23CCCC[C@H]2C3)cc1 1309761384 OEKSYKZMNLIXLA-HOTGVXAUSA-N 293.432 3.001 0 50 CGAA O=C(O)[C@@H](c1cccnc1)N1CCC[C@@H](C2CCC2)CC1 634697428 JMWGTTJUBJDXKI-GDBMZVCRSA-N 288.391 3.110 0 50 CGAA CC(C)(O)CCNCc1cc2nc(Cl)ccc2s1 585118252 IFYCIQSDXMLIBJ-UHFFFAOYSA-N 284.812 3.200 0 50 CGAA C/C=C(\CC)C(=O)N(C)[C@@H]1CCc2ccccc2C1 191650001 CMLMTIIPVOCIDY-JILDMTJUSA-N 257.377 3.359 0 50 CGAA CCOc1cc(C)c(CN2C[C@H](O)[C@@H](F)C2)cc1C(C)C 1616158829 BYDPBVSUBKLHCR-HOTGVXAUSA-N 295.398 3.032 0 50 CGAA COc1cc(CNCCc2ccccc2)cc(OC)c1 19720518 RTLCALKKZPGKNZ-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA Nc1cc(Cn2ccc3ccccc3c2=O)ccc1Cl 168818524 SKAPGDPRVHAHSZ-UHFFFAOYSA-N 284.746 3.285 0 50 CGAA O=C(O)c1coc(C(=O)N2CC3(CCC3)c3ccccc32)c1 263577540 ROPGDMVXGMMJSS-UHFFFAOYSA-N 297.310 3.060 0 50 CGAA Cc1cc(-c2ccc3c(c2)C[C@H](C)O3)ccc1CC(N)=O 904747203 WJKHZYAKPZDRRB-LBPRGKRZSA-N 281.355 3.013 0 50 CGAA Cn1c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21 233354 TWIHGMLZOVLBAW-UHFFFAOYSA-N 272.735 3.042 0 50 CGAA CC(C)=CCC[C@@H](C)CCOC(=O)CN1CCCC1 2299246 NHTSHVADXSSKDG-OAHLLOKOSA-N 267.413 3.398 0 50 CGAA CCc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1 6700523 MYRLJRIMZSEMHQ-UHFFFAOYSA-N 265.316 3.378 0 50 CGAA OCCCc1nc2ccccc2n1Cc1ccccc1F 12375605 PNVNLEVMCLNHFN-UHFFFAOYSA-N 284.334 3.149 0 50 CGAA COc1ccc(CC(C)(C)NC(=O)c2ccccc2)cc1 2956630 PYALYNJEXBJOQE-UHFFFAOYSA-N 283.371 3.446 0 50 CGAA CCCCCOc1ccc([C@@H](N)CC(=O)OCC)cc1 4237692 RYEWPPLPDBQYHE-HNNXBMFYSA-N 279.380 3.209 0 50 CGAA Cc1cccc(C(=O)Nc2ccccc2C(=O)NC(C)C)c1 4740485 KZZIIPWCQXENDS-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cccc(C)c1OC 4842106 QANRAJHZWSSBSE-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)Cc1ccc(C)cc1 4949503 RJNMVXSTZCMUBV-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1 6128412 QUNZJYWFIROLMB-GFCCVEGCSA-N 289.762 3.424 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1 6311198 VRDJHRNGQIVPOH-UHFFFAOYSA-N 282.343 3.079 0 50 CGAA COc1ccc(NC(=O)NCc2cccs2)cc1 6700203 YCFUOLBCBRPXDY-UHFFFAOYSA-N 262.334 3.078 0 50 CGAA CC(C)(C)OC(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O 6882685 PVYGHRWCXWTYGS-STQMWFEESA-N 297.395 3.277 0 50 CGAA Cc1ccc2nc([C@@H]3CCCN3CC3CCOCC3)[nH]c2c1 20862602 PSHPIFMQIRHZBN-KRWDZBQOSA-N 299.418 3.435 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)Nc1ccc(NC[C@H]2CCCO2)c(F)c1 252475337 YOOQDPGPMRLZKZ-RTXFEEFZSA-N 292.354 3.011 0 50 CGAA C1CCCC(OCCN2CCO[C@@H]3CCCC[C@H]32)CC1 230214439 ZKDQOVMVDUPNEY-IAGOWNOFSA-N 281.440 3.369 0 50 CGAA CC[C@H]1CN(C/C(C)=C/c2ccco2)CCN1C(C)C 65467204 CLDGWVZNMUUTOI-SFKKXYGYSA-N 276.424 3.488 0 50 CGAA COCC[C@H](C)NCC1(c2ccc(Cl)cc2)CC1 124439465 SPHBRDJRFPSYHR-LBPRGKRZSA-N 267.800 3.386 0 50 CGAA O=C(NC1CCCCCCC1)[C@H]1CCCC[C@H]1C(=O)O 475076 WWGAHHKLEGAQCW-UONOGXRCSA-N 281.396 3.107 0 50 CGAA COC1CCC(OC(=O)c2sccc2F)CC1 253418602 QEFIKAKCRAZWLG-UHFFFAOYSA-N 258.314 3.002 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(F)c(F)c(F)c1C=O 32918445 NDLFCYTYHUCHDN-UHFFFAOYSA-N 275.226 3.263 0 50 CGAA CC(C)(N)CC(=O)N1CC2(CCCC2)c2c(F)cccc21 378206977 GUPIYIISEVKXNK-UHFFFAOYSA-N 290.382 3.112 0 50 CGAA CC1(C)C(C(=O)N2CCCC[C@H]2c2cn[nH]c2)C1(C)C 174852949 GDJBCOHJSYGKBB-LBPRGKRZSA-N 275.396 3.146 0 50 CGAA C[C@H](c1ncc(C(C)(C)C)o1)N(C)C[C@H]1CCCOC1 245462325 GIVMPZZZWOKYDS-CHWSQXEVSA-N 280.412 3.392 0 50 CGAA CN(CCSc1ccccc1)C(=O)C[C@H]1CCCOC1 426658277 HHXAWGZDELKXCH-CQSZACIVSA-N 293.432 3.054 0 50 CGAA COC(=O)c1ccc(-c2ccc(Cl)cc2)cc1O 97757102 VVEUNMMYMNCZLO-UHFFFAOYSA-N 262.692 3.499 0 50 CGAA CCOC(=O)c1ccc2nc(Cl)nc(Cl)c2c1 95830219 DYFXWHCPIGOMPA-UHFFFAOYSA-N 271.103 3.113 0 50 CGAA O=C(O)c1cc(Cl)c(Cl)c(OC(F)F)c1 263624603 RXGJZUFMUSXIKW-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Cc1cnc(C)c(NCC2(COc3ccccc3)CC2)n1 534589118 HJJAOJIBQGUURK-UHFFFAOYSA-N 283.375 3.365 0 50 CGAA CCCC(=O)N[C@@H](C)c1ccc(Br)cc1 439346 LSCLBOJFULJYKQ-VIFPVBQESA-N 270.170 3.426 0 50 CGAA Clc1ccc2nc(CCCN[C@@H]3CCSC3)[nH]c2c1 584890187 FBOCYWMFKNUBLO-LLVKDONJSA-N 295.839 3.244 0 50 CGAA Cc1nc(-c2oc(C)nc2C)n(C2Cc3ccccc3C2)n1 825292133 RLSVVZBBBKQQET-UHFFFAOYSA-N 294.358 3.198 0 50 CGAA COc1ccc(/C=C/CN2[C@H]3CC[C@@H]2C[C@H](OC)C3)cc1 670460742 SUIIZXHEFGVKAQ-KZLXMIGVSA-N 287.403 3.350 0 50 CGAA C[C@@H](c1ncnn1-c1ccc(F)c(F)c1)N1CCCCC1 670466587 LWQYRVKVTLRLGF-NSHDSACASA-N 292.333 3.092 0 50 CGAA O=C(Nc1cccc(Cn2ccnc2)c1)C1C2CCC1CC2 1875306746 NWQVVGIJKOJOFE-UHFFFAOYSA-N 295.386 3.306 0 50 CGAA CCn1ncc(NC(=O)c2ccc(SC)cc2)c1C 874820435 NYHXGGNEFZUDOK-UHFFFAOYSA-N 275.377 3.186 0 50 CGAA O=C(Nc1ccc2sncc2c1)c1cscn1 170601482 NCRVKQPHQPKBHQ-UHFFFAOYSA-N 261.331 3.005 0 50 CGAA COC(=O)c1ccc([C@@H](C)N2CCC3(CCC3)C2)o1 170662471 ACVGRAWYHLIEQZ-LLVKDONJSA-N 263.337 3.003 0 50 CGAA CCc1nccn1C[C@H](C)NCCc1cccc(Cl)c1 1506398789 GCHNBGMAJWBNNW-ZDUSSCGKSA-N 291.826 3.320 0 50 CGAA CCc1c(C)noc1NC(=O)CCCN1CCCCCC1 1529107303 YRGVQKYRIQHMGN-UHFFFAOYSA-N 293.411 3.140 0 50 CGAA O=C(CCCCCO)NC1CCC(c2ccccc2)CC1 1616037578 CTTSUKPHFXMYSR-UHFFFAOYSA-N 289.419 3.382 0 50 CGAA Cc1cc2sc(N)nc2c(Br)c1C 1848442526 WQGLMPQAYRXADR-UHFFFAOYSA-N 257.156 3.258 0 50 CGAA CC(C)Oc1cc(O)cc(C(=O)N2CC=C[C@@H]2C(C)C)c1 1772703976 ARQWHNYJKQGYMM-MRXNPFEDSA-N 289.375 3.216 0 50 CGAA CCCCOc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 18149125 LMEBZZRVPORMEL-OKILXGFUSA-N 291.391 3.115 0 50 CGAA CCO[C@@H]1CCCN(Cc2ccc(C(=O)O)c(Cl)c2)C1 652395041 XUYFFFLOMXHZTC-GFCCVEGCSA-N 297.782 3.039 0 50 CGAA Cc1ccc(-c2csc(Nc3ncccn3)n2)o1 4770349 GPYIZEUFTSQINN-UHFFFAOYSA-N 258.306 3.245 0 50 CGAA O=C(Nc1cccc(F)c1)c1cccnc1Cl 64680 VEOAJDVESKWWKX-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CC[C@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccccc1F 88977 KSMOLWQSYVVEIW-BXKDBHETSA-N 264.296 3.045 0 50 CGAA NNc1ncnc2scc(-c3ccc(Cl)cc3)c12 390031 HICQHNLZSBLKTG-UHFFFAOYSA-N 276.752 3.297 0 50 CGAA CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 434850 BZFARJUFSGWQCM-UHFFFAOYSA-N 251.289 3.188 0 50 CGAA CCC[C@H](C)C(=O)Nc1cc(OC)ccc1OC 30882 RGSNIZJIRNQNCT-JTQLQIEISA-N 251.326 3.079 0 50 CGAA Cn1cnnc1SCC(=O)c1ccc(C(C)(C)C)cc1 1111205 FXCSNADPQOMDMJ-UHFFFAOYSA-N 289.404 3.088 0 50 CGAA CN(c1ccccc1)[C@@H]1SC(=O)N(c2ccccc2)C1=O 1318047 KBHPLQPQQTXZCZ-OAHLLOKOSA-N 298.367 3.349 0 50 CGAA Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)C[C@@H]2C 2148496 FJDHGEBYIWEQTG-VIFPVBQESA-N 257.333 3.119 0 50 CGAA biogenic C[C@@H](CCCC(C)(C)O)N[C@@H]1CCc2ccccc2C1 3683441 CJSJGJXCOQSPIM-WMLDXEAASA-N 275.436 3.463 0 50 CGAA CCCn1nnnc1NCc1c(Cl)cccc1Cl 4510516 ZXLDEEPNRCDGOZ-UHFFFAOYSA-N 286.166 3.002 0 50 CGAA CC(C)(SC(=S)N1CCCCCCC1)C(=O)O 4529972 GZFDQDXXXBQWQA-UHFFFAOYSA-N 275.439 3.134 0 50 CGAA C[C@H](Cc1ccccc1C(=O)O)c1ccc(O)cc1 4795602 KGYLANWPOVJMCC-LLVKDONJSA-N 256.301 3.437 0 50 CGAA COc1cccc(-c2noc(-c3ccccc3)n2)c1 4820890 BCPKNGXSTSALRM-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA CC(C)Oc1ccc(OCCN2CCCCC2)cc1 4841779 HBMBPOJOTSTGJZ-UHFFFAOYSA-N 263.381 3.339 0 50 CGAA Clc1cccc(Nc2nc3ccccc3n3nnnc23)c1 4928395 HQSQBCARHMVWNE-UHFFFAOYSA-N 296.721 3.070 0 50 CGAA Cc1n[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 8743194 JPAAPVZMUVRFAC-JTQLQIEISA-N 260.724 3.284 0 50 CGAA CCC(=O)c1c(Nc2ccccc2OC)cc(C)oc1=O 1430491 WNQPEIIDBNOBOA-UHFFFAOYSA-N 287.315 3.293 0 50 CGAA CN(Cc1ccccc1)C1CCN(Cc2ccccn2)CC1 54991732 DIZFJFYXJSRSAQ-UHFFFAOYSA-N 295.430 3.178 0 50 CGAA O=Cc1c(Cl)cc(F)c(Br)c1F 36532819 YBQYWYCFSFIINU-UHFFFAOYSA-N 255.445 3.193 0 50 CGAA CC[C@H](C(=O)O)N1C[C@@H](c2ccccc2C)C[C@H]1C 248951577 KNSMBIIDJQEXBT-VNHYZAJKSA-N 261.365 3.036 0 50 CGAA Cn1cc(SCc2nc(C3CC3)n[nH]2)c2ccccc21 65465545 BPKOXDQDUZJOPR-UHFFFAOYSA-N 284.388 3.466 0 50 CGAA O=C(O)c1cc2c(Br)cc(Cl)cc2[nH]1 126045192 YXRRVKVSQPGMRL-UHFFFAOYSA-N 274.501 3.282 0 50 CGAA CCc1ccccc1NC(=S)Nc1ccccn1 2781242 GRRYGLBVMCDSJY-UHFFFAOYSA-N 257.362 3.453 0 50 CGAA COCC[C@H]1CCCCN(C(=O)c2ccoc2C2CC2)C1 253395044 DYYOKFDIODVJGE-CYBMUJFWSA-N 291.391 3.436 0 50 CGAA CC(C)(C)CCC(=O)N1CC(C)(C)[C@H]1[C@@H]1CCCO1 378042889 PQEGAQUFLCQMPB-GXTWGEPZSA-N 267.413 3.229 0 50 CGAA COc1c(F)cccc1CN(C)[C@H]1CCOC(C)(C)C1 215933946 NOAPPVQGVIBPFD-ZDUSSCGKSA-N 281.371 3.224 0 50 CGAA O=C(Nc1nc2ccccc2s1)[C@@H]1CC12CCOCC2 372711682 AWACZFDZMXSPMO-JTQLQIEISA-N 288.372 3.052 0 50 CGAA CCOc1ccc(CN(C)Cc2ccc(C)o2)cc1CO 216393070 OHVHECDDDFGLCC-UHFFFAOYSA-N 289.375 3.111 0 50 CGAA C[C@H](C(=O)N1CCC2(CCOCC2)[C@@H]1C)c1ccccc1 335830604 LPOBMEFQCINURQ-GJZGRUSLSA-N 287.403 3.208 0 50 CGAA O=C1OCCCC/C=C\CCCCOC(=O)C23CC1(C2)C3 43198594 MTGLKQFFEPERPQ-UPHRSURJSA-N 292.375 3.154 0 50 CGAA Cc1cccc(NC(=O)C(C)(C)Br)c1C 41721686 SJSIBFRVABTZKW-UHFFFAOYSA-N 270.170 3.415 0 50 CGAA COC(=O)c1cccc(-c2cc(F)ccc2OC)c1 97757312 HLYXYKGLCKJHHU-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA COc1cccc2c1OC[C@H](Cc1ccc(C(C)=O)cn1)C2 95370652 ZXFMSXRZOQZTHS-ZDUSSCGKSA-N 297.354 3.087 0 50 CGAA CCCc1nc(NC[C@H]2CCOc3ccccc3C2)no1 97713641 SEBGWSMPBPMXBG-LBPRGKRZSA-N 287.363 3.075 0 50 CGAA CN(C)Cc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1 97759424 JIVJAZXFPNHZQI-UHFFFAOYSA-N 292.285 3.132 0 50 CGAA C[C@@H](c1ccccn1)N(C)Cc1cc(-c2ccncc2)no1 244764000 OZKSJMMWZNGAIN-ZDUSSCGKSA-N 294.358 3.325 0 50 CGAA Cc1nc2c([nH]1)CN(C(=O)N[C@@H](C)CCCC(C)C)CC2 534652514 IBMPIERHZRRFHD-LBPRGKRZSA-N 292.427 3.001 0 50 CGAA Cc1cncc(C(=O)Nc2ccc(C(F)(F)F)cn2)c1 1940197180 XEXJYBUFVTWLRI-UHFFFAOYSA-N 281.237 3.056 0 50 CGAA CC(C)[C@H]1C=CCN1C(=O)Nc1ccc2c(c1)ncn2C 299768808 ZHOYDTNSMPADGL-CQSZACIVSA-N 284.363 3.002 0 50 CGAA O[C@@H]1CCCN(Cc2ccccc2OC2CCCC2)CC1 293953770 IXRIXNKOTNCLOU-MRXNPFEDSA-N 289.419 3.355 0 50 CGAA CCCCCCOc1nccc(Br)n1 725345433 PYRJWJWMGDEOLD-UHFFFAOYSA-N 259.147 3.198 0 50 CGAA C[C@@H](N[C@@H](CC1CCC1)c1ccccc1)c1cnn(C)n1 585134766 JIZVZTYLFACSDT-CJNGLKHVSA-N 284.407 3.397 0 50 CGAA CC[C@H](NC(=O)c1cccc(Cl)c1F)c1ncc(C)[nH]1 670438476 DQULVKDXVSQQOE-NSHDSACASA-N 295.745 3.392 0 50 CGAA O[C@@H]1Cc2ccccc2[C@H]1N[C@H]1CCc2ccc(F)cc21 269129545 ZINRCRSLWJJRPH-RCCFBDPRSA-N 283.346 3.061 0 50 CGAA COC(=O)c1ccc(-c2ccc(O)c(Cl)c2)cc1 65343398 DIDHAEBKDLTMKI-UHFFFAOYSA-N 262.692 3.499 0 50 CGAA in-vitro O=C(Nc1ccccn1)N1CCC[C@H]1CCc1ccccn1 1875368927 HFQZOCGKGYGCNL-HNNXBMFYSA-N 296.374 3.106 0 50 CGAA CN(CCCOc1ccccc1Cl)C(=O)c1cc[nH]c1 952971285 NQQMNMHBLNUMAR-UHFFFAOYSA-N 292.766 3.209 0 50 CGAA C[C@@H](NCc1ccccc1OCCO)C1=CCCCC1 952967535 ARMBUPUVWHBNIL-CQSZACIVSA-N 275.392 3.036 0 50 CGAA Cc1cc(-c2noc(-c3ccc(C(C)C)nc3O)n2)ccn1 1334341657 QCJLKHJKFCNNNP-UHFFFAOYSA-N 296.330 3.331 0 50 CGAA CC(C)(C)OC(=O)N1CCCC2(CCC(=O)CC2)C1 96372362 XWKCCJPKYACXAS-UHFFFAOYSA-N 267.369 3.147 0 50 CGAA in-vitro CCCOc1cncc(-c2cnc(Br)cn2)c1 304495557 SESWONWZVCCBMH-UHFFFAOYSA-N 294.152 3.090 0 50 CGAA C[C@@H]1CN(C(=O)c2ccc(Cl)cc2F)CCS1 171576160 XYVUPGSBKKUMSG-MRVPVSSYSA-N 273.760 3.057 0 50 CGAA O[C@H]1CCN(Cc2ccsc2)[C@@H](c2ccccc2)C1 636440464 FQRWPENVTWUZJJ-JKSUJKDBSA-N 273.401 3.446 0 50 CGAA COCC1CCC(NCc2nc3ccccc3o2)CC1 639264298 BNMGWBJSFNGCSA-UHFFFAOYSA-N 274.364 3.123 0 50 CGAA CCC1(NC(=O)[C@H]2CCCc3c(O)cccc32)CCC1 190574857 AHEYGLPHERXAPX-AWEZNQCLSA-N 273.376 3.261 0 50 CGAA Cc1cnccc1N1CC[C@@H](COCc2ccccc2)C1 191981395 HYKWIWOOCGPCIM-QGZVFWFLSA-N 282.387 3.433 0 50 CGAA C[C@H](Nc1cc(O)nc2cccnc12)c1cccc(O)c1 647864804 KIMKZWRYERDSSU-JTQLQIEISA-N 281.315 3.214 0 50 CGAA Cc1csc(NC(=O)c2cnc(C(C)C)s2)n1 120374121 YQNPCFDPPMAKPY-UHFFFAOYSA-N 267.379 3.284 0 50 CGAA CCCC[C@H]1CN(c2ccc(C)nn2)C[C@@H](C(C)C)O1 1616081847 VPPYEGZETIHZFT-GJZGRUSLSA-N 277.412 3.205 0 50 CGAA CCCCCNC(=O)c1sc(-c2cccnc2)nc1C 17070425 OSVXOOWDBJPEGI-UHFFFAOYSA-N 289.404 3.434 0 50 CGAA CCCCOCCCNC(=O)/C=C/c1ccccc1 2739352 JXTJZCVMJLNACA-ZHACJKMWSA-N 261.365 3.023 0 50 CGAA Cc1ccc(NC(=O)C2CC2)cc1NCc1ccncc1 121414147 YIUGLIGFMUIHJY-UHFFFAOYSA-N 281.359 3.351 0 50 CGAA CCO[C@@H]1CCCN(C(=O)NC[C@@H]2CCC[C@H](C)C2)C1 127524360 QMWNVBMPSURGDX-RRFJBIMHSA-N 282.428 3.023 0 50 CGAA CC[C@H](Cc1ccccc1)c1nc(-c2ncccn2)no1 545035005 CWKJGDYGXWKDOE-CYBMUJFWSA-N 280.331 3.263 0 50 CGAA C[C@H](N[C@@H]1Cc2ccccc2[C@H]1N)c1ccc(Cl)cn1 902437423 HRAAAOFWPPSRLM-AMKSKSKJSA-N 287.794 3.010 0 50 CGAA Cn1nc(CNCc2cccc3[nH]ccc23)cc1C1CC1 922957351 SXKHUSGOILLINV-UHFFFAOYSA-N 280.375 3.069 0 50 CGAA CC[C@@H](C)[C@@H](C)C(=O)N1CCC(F)(C2CC2)CC1 929083339 FCUHZBOBTKUUQR-VXGBXAGGSA-N 255.377 3.409 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 3958701 ZMAJQQWKMOJKAF-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1 118565 QQUPFNWCXUVTOV-UHFFFAOYSA-N 286.312 3.252 0 50 CGAA aggregator O=C1CCC[C@H](C(=O)N2CCC[C@@H](c3ccccc3)C2)C1 2325791611 ZIVGVBRIROCHFH-JKSUJKDBSA-N 285.387 3.152 0 50 CGAA C1=C[C@H](N2CCc3c(ncn3C3CCC3)C2)CCCC1 2325809197 OOCZOOBYXADNEN-AWEZNQCLSA-N 271.408 3.465 0 50 CGAA C[C@H](NC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccco1 2325841400 SCKYFJJPGVTFHE-JTQLQIEISA-N 297.314 3.004 0 50 CGAA COC(=O)[C@@H](CC(=O)c1ccccc1)c1ccccc1 1587880 SNCNCZYOCXGYFR-HNNXBMFYSA-N 268.312 3.216 0 50 CGAA COC(=O)N1CCC(Nc2cc(C)nc3ccccc23)CC1 140069506 FANLXQYXEFPYMU-UHFFFAOYSA-N 299.374 3.186 0 50 CGAA Cc1ccc(NC(=O)C(C)C)c(Br)c1 63654 DSZAOXJAEXKABT-UHFFFAOYSA-N 256.143 3.352 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 130305 UNYHHKHLLANCKH-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA Cc1cc(OCC(=O)NCc2ccco2)ccc1C(C)C 142366 YYTJMYOQSWVDBW-UHFFFAOYSA-N 287.359 3.407 0 50 CGAA COc1ccc(-c2noc(-c3cccc(OC)c3)n2)cc1 289917 KCUBFRBGEDIMGS-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA biogenic Cc1ccc2nc(-c3ccccn3)cc(C(=O)O)c2c1 373491 CITNJIFNHJTCDD-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA CCOC(=O)c1c(NC(=O)C2CC2)sc(C)c1CC 434040 ITAXHIZUICLTJO-UHFFFAOYSA-N 281.377 3.144 0 50 CGAA O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1F 466051 QGVGSKYNYGNYDY-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3 522974 RUHQGRNZZQGBIG-UHFFFAOYSA-N 260.362 3.268 0 50 CGAA C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 1055205 KSQBRBVUPPGKFJ-BXKDBHETSA-N 287.281 3.003 0 50 CGAA Cc1ccc(CN(c2ccccc2C)S(C)(=O)=O)cc1 1078152 YYBVFIVWBHPUDY-UHFFFAOYSA-N 289.400 3.270 0 50 CGAA CCc1cc(Br)cc2c(CCN)c(C)[nH]c12 1235022 ACKQOFWBYVUXTK-UHFFFAOYSA-N 281.197 3.302 0 50 CGAA in-vitro COc1nccn2c(-c3ccc(C(F)(F)F)cc3)cnc12 2356144929 SCUFLWHOYUAVKI-UHFFFAOYSA-N 293.248 3.424 0 50 CGAA O[C@@H]1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1 4986628 UTOJXLPIFGHWPZ-QGZVFWFLSA-N 279.383 3.215 0 50 CGAA Cc1nc(NCCc2ccccc2)nc2c1C(=O)C[C@@H](C)C2 9287221 BFENOGYSNWKDMP-LBPRGKRZSA-N 295.386 3.205 0 50 CGAA Cn1cc(CN2CCC[C@H]2c2cccnc2)c(C(F)F)n1 346984614 OPCCHRVIXJDSAF-ZDUSSCGKSA-N 292.333 3.090 0 50 CGAA CC(=O)c1c(C)nn(-c2cnc3ccccc3c2)c1C 65399402 HNNMARGDYHWPHS-UHFFFAOYSA-N 265.316 3.240 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@H](NCc3ccsc3)C[C@@H]2C1 424272689 URUZNCWAPQMDPD-KPWCQOOUSA-N 251.395 3.041 0 50 CGAA CC(C)C[C@@H]1CCN(C(=O)c2ccc3c(c2)ncn3C)C1 152987389 AXFLRKAWXJTKFJ-ZDUSSCGKSA-N 285.391 3.082 0 50 CGAA CCc1cnc(S)n1[C@H](C)c1ccc(F)cc1 159075584 ATBGMFSQSUAWNR-SECBINFHSA-N 250.342 3.483 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCC[C@@H](C)C2)cc1C 72431416 ZWQCYYSMIWAJIQ-IUODEOHRSA-N 275.392 3.329 0 50 CGAA COC(=O)CCCC(=O)c1ccc(Br)s1 49891630 GMVQHQNAWDCVLC-UHFFFAOYSA-N 291.166 3.037 0 50 CGAA CC(C)COc1ccccc1-c1nccc(N(C)C)n1 426376456 SDDJXWIBNJBTKQ-UHFFFAOYSA-N 271.364 3.244 0 50 CGAA CCCn1ccs/c1=N\C(=O)Oc1ccccc1 44125080 WKAAENWPEZUETP-OWBHPGMISA-N 262.334 3.059 0 50 CGAA O=C(Cc1cccs1)NCc1cc2cc(F)ccc2[nH]1 221307898 SJPPRSXJRXEUOA-UHFFFAOYSA-N 288.347 3.227 0 50 CGAA Cc1ccc2ncccc2c1CN(C)CCN1CCCCC1 220517293 WLUWCVMIQJICAC-UHFFFAOYSA-N 297.446 3.461 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1CCC(C2CCC2)CC1 617775457 GQTSGMHVRJDLDF-CQSZACIVSA-N 287.403 3.493 0 50 CGAA CCCn1ncc(C(=O)N2CCC[C@@H]2c2ccco2)c1C 91952093 SERWQDZZPCAMPZ-CQSZACIVSA-N 287.363 3.172 0 50 CGAA Cc1cc2cc(NC(=O)NC3CCOCC3)ccc2o1 95520848 SATUEQRKYAWSAN-UHFFFAOYSA-N 274.320 3.042 0 50 CGAA COc1cccc(CN(C)C[C@H](C)c2nccs2)c1 183971389 GQRXTOPJHGCZHP-LBPRGKRZSA-N 276.405 3.387 0 50 CGAA CCOC(=O)Cc1cc(Cl)c(F)c(Cl)c1 260559468 YODUBAXAUGRUKS-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA CC(C)c1cc(C(=O)NCc2noc(C3CC3)n2)cs1 534649264 FXRCRCYBDLPOND-UHFFFAOYSA-N 291.376 3.062 0 50 CGAA CCCC[C@H](NC(=O)C1CC=CC1)c1cccnc1 534633500 MOUROFMIQYVDGH-HNNXBMFYSA-N 258.365 3.395 0 50 CGAA CC(=O)[C@H](O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 828574672 VXNJGOLEZIMEBU-OSBBLCOHSA-N 296.451 3.320 0 50 CGAA Brc1cc2nsnc2cc1Br 64871459 XIDGOHYQUCNHTL-UHFFFAOYSA-N 293.971 3.216 0 50 CGAA in-vitro C[C@@H]1CN([C@H](C(=O)O)c2ccc(Cl)cc2)[C@@H](C)[C@H]1C 1594503426 YLHKYCFOLSMSNC-ZHPDPMBESA-N 281.783 3.442 0 50 CGAA CC1(C)CC(NC(=O)c2cc(Cl)nc(Cl)c2)C1 395490993 JUJJPFFGYPSIJI-UHFFFAOYSA-N 273.163 3.307 0 50 CGAA CCc1nc(NC(=O)N(C)CCCSC)sc1C 408515840 UJGMQCVXWXFCLB-UHFFFAOYSA-N 287.454 3.231 0 50 CGAA O[C@@H]1CCN(Cc2ccsc2)[C@H](c2ccccc2)C1 636440461 FQRWPENVTWUZJJ-CVEARBPZSA-N 273.401 3.446 0 50 CGAA c1cc2c(o1)CCC[C@@H]2Nc1ccc(N2CCOCC2)cn1 190948678 YQGPDGRGPHEHLH-HNNXBMFYSA-N 299.374 3.001 0 50 CGAA COc1ccc(-c2cnc3cccnn23)c2ccc(C)nc12 1506402127 MVHLBPQVWHXUPN-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA CC(C)n1ncnc1-c1cnc2cccc(F)c2c1 1875249089 FOFYEJRYUVLHAM-UHFFFAOYSA-N 256.284 3.213 0 50 CGAA Cc1cc(C)nc(N2CCC([C@@H](C)N3CCCC3)CC2)c1 1704312684 IIZRPZWSKIQDFE-MRXNPFEDSA-N 287.451 3.399 0 50 CGAA CCOC1CC(CC(=O)Nc2cc3ccccc3cn2)C1 1615589631 ZOZRYMLBOJXWQT-UHFFFAOYSA-N 284.359 3.379 0 50 CGAA CCOc1c(F)cccc1C(=O)N1[C@@H](C)CC[C@H]1C 162575393 WWMFMTSIECXUNG-PHIMTYICSA-N 265.328 3.237 0 50 CGAA Cc1ccc(C)c(OCc2nnc3n2CC(C)(C)CC3)c1 1616039119 VTCIAPFDTFXNKI-UHFFFAOYSA-N 285.391 3.446 0 50 CGAA O=c1ccc(-c2ccc(F)cc2)nn1Cc1cccc(F)c1 5399191 JLIYAEHSOPVZTL-UHFFFAOYSA-N 298.292 3.237 0 50 CGAA O=c1c2ccccc2cnn1Cc1c(F)cccc1Cl 17477757 MOBDNFLLNWYQQT-UHFFFAOYSA-N 288.709 3.237 0 50 CGAA COc1cccc(CN2CCN(C3CCCCC3)CC2)c1 19788378 MIWUWBZSRBUWPP-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA CC1(C)C[C@@H](NC(=O)c2coc3ccccc23)CCO1 153760771 NMNHQENCYMLKLO-NSHDSACASA-N 273.332 3.120 0 50 CGAA CCC(=O)N[C@H](C)[C@@H](c1ccccc1Cl)n1cccn1 585083329 RNFNRXONFCGSNS-ABAIWWIYSA-N 291.782 3.041 0 50 CGAA c1cc(Cn2ccnc2)cc(Nc2ccn3ccnc3c2)c1 1204977908 MVMWHXSJGMGKAS-UHFFFAOYSA-N 289.342 3.323 0 50 CGAA CCC[C@H]1CCCN1c1nnc(C(F)(F)F)s1 912464584 TYGALFZMKFCVKV-ZETCQYMHSA-N 265.304 3.326 0 50 CGAA NCc1ccccc1-c1ccc(C(=O)N2CCCC2)cc1 1239895037 CVNZSJAPVLWMIH-UHFFFAOYSA-N 280.371 3.048 0 50 CGAA CCc1nc(CN2CCC[C@H]2c2cccnc2)cs1 346968516 KRIAJSAHMAJGIB-AWEZNQCLSA-N 273.405 3.438 0 50 CGAA Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21 4709943 VENPMRVMBYRWQO-UHFFFAOYSA-N 293.252 3.126 0 50 CGAA O=C(c1ccccc1)N1CCCC2(C1)SCCCS2 1857799188 QIBFRDJSRRCHQG-UHFFFAOYSA-N 293.457 3.489 0 50 CGAA O=C1c2ccccc2C(=O)N1CCC1=CCCCC1 45916 GPPXCYYTHICROM-UHFFFAOYSA-N 255.317 3.173 0 50 CGAA CC(=O)Nc1nnc(SCc2ccccc2Cl)s1 183242 LMOXERXFNGAGTD-UHFFFAOYSA-N 299.808 3.442 0 50 CGAA COc1ccc([C@H](CN)c2c[nH]c3ccccc23)cc1 271634 IUZLJHFEVNYLAW-HNNXBMFYSA-N 266.344 3.267 0 50 CGAA biogenic CCSc1nc2sc3c(c2c(=O)n1CC)CCCC3 296884 RERMJTBEYJWHSD-UHFFFAOYSA-N 294.445 3.469 0 50 CGAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1)CC2=O 308748 FFRWRJUTCNWWJA-SJORKVTESA-N 271.360 3.411 0 50 CGAA Cc1ccccc1CNC(=O)COc1ccc(Cl)cc1 452661 IWCPGDHBHCLIFO-UHFFFAOYSA-N 289.762 3.344 0 50 CGAA CCCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1 453418 LUTDWNXPOQBLEQ-UHFFFAOYSA-N 289.360 3.134 0 50 CGAA COc1ccc(OC(=O)CCc2ccccc2)cc1 470897 DLYKJMSERWHROY-UHFFFAOYSA-N 256.301 3.233 0 50 CGAA CC[C@@H](C(=O)NCCCN(CC)CC)c1ccccc1 2756173 DDTCBXVTEDGSHI-MRXNPFEDSA-N 276.424 3.028 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 4155972 CGPSREAUGIAJFG-ZIAGYGMSSA-N 287.359 3.163 0 50 CGAA CC(C)CCc1noc(CN2CCC[C@@H](C3CC3)C2)n1 344112035 ROYDCWROURSECG-CQSZACIVSA-N 277.412 3.280 0 50 CGAA CCN(CC)CCCCOc1ccc(OC)cc1 23115443 GZXJQBMNOFLIDQ-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA CCN(CC)CCn1ccnc1-c1ccc2onc(C)c2c1 67773793 ZBHFJDGQTOXIDS-UHFFFAOYSA-N 298.390 3.342 0 50 CGAA COc1cccc(F)c1-c1ccc(SCC(N)=O)cc1 67460267 NWIJQWBDOXAVAR-UHFFFAOYSA-N 291.347 3.079 0 50 CGAA CN1CCN(CCCSc2ccc(Cl)cc2)CC1 20118565 WSIIRZNFWXTIPS-UHFFFAOYSA-N 284.856 3.070 0 50 CGAA Cc1ccc2nc(COc3ccc(C=O)cc3)cn2c1 337660 RSSJAWOSKYSIAM-UHFFFAOYSA-N 266.300 3.034 0 50 CGAA CCSc1ncc(CN(C)[C@H](C)c2nccs2)cn1 216402424 OVZNRMNEKLLXBP-SNVBAGLBSA-N 294.449 3.238 0 50 CGAA Cc1cnc([C@@H](C)Nc2ncncc2Br)s1 125230548 YJUCTHKLVVUCCD-SSDOTTSWSA-N 299.197 3.177 0 50 CGAA CCc1cc(N[C@@H](C)c2ccc(O)cc2)n2nccc2n1 72420988 OHRSYRFWCXZEAI-NSHDSACASA-N 282.347 3.170 0 50 CGAA CC[C@H](c1ccccc1)[C@H]1CCCN1CCC(=O)O 236908213 VYBNCKBPAHUUQJ-HUUCEWRRSA-N 261.365 3.119 0 50 CGAA CCc1cc(N[C@@H](C)c2ncccc2C)n2nccc2n1 72429145 IOHVGLWUSQKPLV-LBPRGKRZSA-N 281.363 3.168 0 50 CGAA Cc1noc(C)c1[C@H]1CCCN1Cc1cscn1 215416754 UDIYBISXSPOUPE-GFCCVEGCSA-N 263.366 3.085 0 50 CGAA CC(=O)N(C)c1cccc(NC(=O)c2cccc(C)c2)c1 44821726 NZZWQWQKHONXMJ-UHFFFAOYSA-N 282.343 3.230 0 50 CGAA CC(=O)Nc1ccc(-c2ccc(F)cc2Cl)cn1 71278851 BTNJJUDBCPTLSZ-UHFFFAOYSA-N 264.687 3.500 0 50 CGAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccccc1 196645728 QYDIGVFTACDKDN-GFCCVEGCSA-N 277.364 3.102 0 50 CGAA COc1cccc2c1OC[C@H](Cc1cccc(O)c1)C2 95523496 LQYRYXCFOSPCPG-CYBMUJFWSA-N 270.328 3.195 0 50 CGAA FC(F)(F)c1ccnc(Nc2nccc(Cl)n2)c1 98181732 ZJVVCDQNORIBOU-UHFFFAOYSA-N 274.633 3.287 0 50 CGAA CCc1nn(C)cc1-c1ccc([C@H](C)N(C)C)cc1 426541184 APKDAKTYEJWDAC-LBPRGKRZSA-N 257.381 3.272 0 50 CGAA COC(=O)c1cccc(-c2ccccc2N(C)C)c1 95495515 TWVRVUNYRUWXEZ-UHFFFAOYSA-N 255.317 3.206 0 50 CGAA CC1(C)CC(=O)Nc2cccc(Br)c21 238200431 AQOCWOFUUFTYKS-UHFFFAOYSA-N 254.127 3.069 0 50 CGAA Cc1ccc2c(c1)[C@@H](NC(=O)Cc1cccnc1)CCC2 179747941 GOZMYVPNSQCGIT-KRWDZBQOSA-N 280.371 3.126 0 50 CGAA CSc1ccc(-n2ncnc2[C@H](C)OC(C)C)cc1 95381047 ABILXYRHISERME-NSHDSACASA-N 277.393 3.475 0 50 CGAA Cc1cc([C@@H]2CCCN([C@H](C)c3cccnc3)C2)n[nH]1 257366272 QDXQPMPUZOURIP-UKRRQHHQSA-N 270.380 3.054 0 50 CGAA Fc1cccc(Cl)c1I 63148416 AZUUTAFMFQSXMA-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro Cc1nccc(NCCc2csc(C(C)C)n2)n1 266386510 NLPPCLOWXBXYQY-UHFFFAOYSA-N 262.382 3.020 0 50 CGAA O=Cc1cc(Br)c(Br)cc1F 263625134 XBYJXJKDBNPTPI-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA CCCSCCNC(=O)Nc1cc(C)nn1C(C)C 299757884 KXAANAHYZHLQQE-UHFFFAOYSA-N 284.429 3.037 0 50 CGAA O=C(c1ncoc1-c1ccccc1F)N1C[C@H]2CC[C@H]1C2 1875272448 TWYRDWYQFGSVNE-QWRGUYRKSA-N 286.306 3.105 0 50 CGAA Cc1ncsc1CN(C)Cc1cnc(O)c2ccccc12 952993483 YGWYPNSUKVRPBQ-UHFFFAOYSA-N 299.399 3.337 0 50 CGAA COc1ccc(Cl)c(F)c1I 95831208 QEOCPFHDNZFTEW-UHFFFAOYSA-N 286.471 3.092 0 50 CGAA in-vitro C[C@H](NCC[C@H](C)[S@](C)=O)c1cc2ccccc2o1 170062278 HYDCJDRJMBQMNG-ZKTNFTSUSA-N 279.405 3.241 0 50 CGAA CC(=O)NC1CCN(CC[C@@H](C)CCC=C(C)C)CC1 170616043 IAWPWQDTWDRQRB-HNNXBMFYSA-N 280.456 3.360 0 50 CGAA CC/C(=C\C(=O)N1CC[C@H](N)C[C@@H]1C)c1ccc(C)cc1 585086680 TZEUOOXRENWJPS-NZFOCEBUSA-N 286.419 3.127 0 50 CGAA c1ccc(COCCN[C@H]2CCN(c3ccccc3)C2)cc1 1506397208 RLSSFEIQXZWILA-SFHVURJKSA-N 296.414 3.072 0 50 CGAA CCc1noc(NC(=O)c2ccc3ncsc3c2)c1C 1529141950 AGBRGAQKJPXDCU-UHFFFAOYSA-N 287.344 3.407 0 50 CGAA O=C(O)c1cnc(C=Cc2scnc2C2CC2)s1 1857531811 ZKEPSFXIRUTGSS-UHFFFAOYSA-N 278.358 3.346 0 50 CGAA CCSc1ccccc1C(=O)Nc1n[nH]c(C(F)F)n1 1875323093 WTIJFNVTKQGEAF-UHFFFAOYSA-N 298.318 3.107 0 50 CGAA O=C(O)c1ccc2c(Br)cccc2c1 21297210 QPOQPJDDJJNVRY-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro CC[C@@H](C)NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 12138562 IZTIAFOLYBWBJS-LLVKDONJSA-N 276.380 3.200 0 50 CGAA CCSc1nc(O)c(CC)c(=O)n1C1CCCCC1 13957330 QOSWUJVCICEDBA-UHFFFAOYSA-N 282.409 3.129 0 50 CGAA O=C1CSC(Nc2cc(Cl)ccc2Cl)=N1 18217731 LHANLZRXZZOVIX-UHFFFAOYSA-N 261.133 3.035 0 50 CGAA COc1ccccc1CCNCc1ccc(F)cc1 19720780 RNVFOGYAMYRGIN-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC 2566769 SIVAITYPYQQYAP-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro O=C(CCc1nc(C2CCCC2)no1)N1CCCCCC1 122921631 SVHXLBHHDFWNFL-UHFFFAOYSA-N 291.395 3.062 0 50 CGAA Cc1[nH]nc2ncc(CN3C[C@@H](C)c4ccccc43)cc12 356971973 DXCSRMWMXYCZES-LLVKDONJSA-N 278.359 3.390 0 50 CGAA C[C@@H]1CCCC[C@@H]1NCc1nnc(-c2ccccc2)n1C 162327438 WMHWICNFRGYRJE-HIFRSBDPSA-N 284.407 3.150 0 50 CGAA O[C@H](c1ccc(-c2cnc3ccnn3c2)cc1)C1CCC1 854207109 LENAPBMWHVMNMN-KRWDZBQOSA-N 279.343 3.230 0 50 CGAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1 1217903 OJPDSNKPIMUNSP-UHFFFAOYSA-N 282.221 3.233 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccccc2F)cc1 6699502 OBDQORLIEHBZCQ-NSHDSACASA-N 273.307 3.325 0 50 CGAA CC(C)C(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 127370 SZXBUMVIELHVCS-UHFFFAOYSA-N 299.326 3.206 0 50 CGAA Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 59647 RYYPYTSGWXNKDU-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA in-vivo Cc1ccc(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1 103701 RIPUIEQHIHOULS-DYVFJYSZSA-N 289.375 3.461 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)NCCc1ccccc1 365093 LGNVATKFPGJARG-HNNXBMFYSA-N 283.371 3.121 0 50 CGAA Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C 528288 IHTRDBGVCSXOFT-UHFFFAOYSA-N 276.405 3.307 0 50 CGAA CCOc1cc2c(cc1C(C)(C)C)NC(=O)CS2 2454633 RQSHMISZABGCDT-UHFFFAOYSA-N 265.378 3.427 0 50 CGAA COC(=O)c1ccc(OCCOc2ccccc2C)cc1 2997547 BNNAWJIRHXTSEI-UHFFFAOYSA-N 286.327 3.239 0 50 CGAA O=C(NC1CCCCCC1)C(Cl)(Cl)Cl 4675191 AAOJKFHYYJFIJH-UHFFFAOYSA-N 258.576 3.196 0 50 CGAA Cc1ccc(CCC(=O)Nc2ccc(N(C)C)cc2)o1 4384924 MJZUXKCDYWODDA-UHFFFAOYSA-N 272.348 3.225 0 50 CGAA CC(C)NC[C@H](O)Cn1c2ccccc2c2ccccc21 4719081 OOXSJCXMBQQBMW-AWEZNQCLSA-N 282.387 3.153 0 50 CGAA Fc1ccccc1-c1ccc(CNC[C@H]2CCCO2)o1 6697058 LOBDXHKBHCRMLS-GFCCVEGCSA-N 275.323 3.354 0 50 CGAA COc1ccccc1NC(=O)N1C[C@@H](C)C[C@H](C)C1 6731698 WTFGWSXZYWEVDQ-RYUDHWBXSA-N 262.353 3.205 0 50 CGAA CCNC(=S)SCCOc1ccccc1C 8687071 RTCDFJPAFQSUAW-UHFFFAOYSA-N 255.408 3.001 0 50 CGAA O=C(/N=c1\[nH]c2ccccc2s1)c1cccc(F)c1 8743596 CIJSDXMPGRWAOT-UHFFFAOYSA-N 272.304 3.110 0 50 CGAA CCn1cc(-c2nc(Cc3ccc(Cl)cc3)no2)cn1 114629641 QRIIYUAFTQNAQA-UHFFFAOYSA-N 288.738 3.197 0 50 CGAA CCCc1cn(C2CCN(C[C@H](C)CCC)CC2)nn1 55392865 MYJPIJWUVRCRRM-CQSZACIVSA-N 278.444 3.304 0 50 CGAA CC(=O)OCC12c3ccccc3[C@H]3C1[C@@H]3c1ccccc12 101043437 PIMAQRGXPYBCAP-YYZRRKBYSA-N 276.335 3.360 0 50 CGAA CNC(=O)[C@@](C)(Nc1ccc(C)cc1)c1ccccc1 55042276 GIYDMHBGHOZVAC-KRWDZBQOSA-N 268.360 3.068 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(NC(C)=O)c(C)c1 10774087 WALMUQMSBQXVLV-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA CC(C)c1ccc(NC(=O)N2C[C@@H](O)CC[C@@H]2C)cc1 421033543 JAORLUNHVGVELN-WFASDCNBSA-N 276.380 3.187 0 50 CGAA Cc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1 20130494 FTVPHQUPQAEJAG-UHFFFAOYSA-N 288.435 3.122 0 50 CGAA Cc1ccc(-c2nc([C@@H]3CC(=O)N(C(C)C)C3)[nH]c2C)cc1 23380122 WKJTUCVLPACPRO-OAHLLOKOSA-N 297.402 3.418 0 50 CGAA COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 57662 AUAXNNILRNCQAX-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic Cc1cc(C)cc(NC(=O)N[C@@H](C)CN2CCCCC2)c1 6008610 KALUKGNJMIIXIT-HNNXBMFYSA-N 289.423 3.299 0 50 CGAA CCCOc1cccc(C(=O)N[C@@H](C)c2ccncc2)c1 6715549 RPQGQMGHHLYEDV-ZDUSSCGKSA-N 284.359 3.361 0 50 CGAA O=C(SC1=NCCS1)c1ccc(Cl)cc1 6829027 FWGMGTTYDCAFQQ-UHFFFAOYSA-N 257.767 3.316 0 50 CGAA O=c1c(-c2ccccc2)cncn1[C@H]1C=CCCC1 253396677 JFDFFJURMSXULT-AWEZNQCLSA-N 252.317 3.192 0 50 CGAA C[C@@H]1CCCCN1C(=S)NCc1ccc(F)cc1 7351890 OAYJPHYZAQZUGR-LLVKDONJSA-N 266.385 3.075 0 50 CGAA CCN(C(=O)c1ccc2ncoc2c1)[C@H](C)C(F)(F)F 253416636 VWOUSXGHUANMIN-MRVPVSSYSA-N 286.253 3.241 0 50 CGAA O=C(NC[C@@H]1C[C@H]1C1CCCCC1)N[C@H]1CCCOCC1 333518510 NKUZBCGXRPHBLD-JYJNAYRXSA-N 294.439 3.071 0 50 CGAA COc1ccccc1[C@H]1CC[C@H](C)CN1C(=O)c1cn[nH]c1 286994004 OOYLECLEDHDNAA-SWLSCSKDSA-N 299.374 3.032 0 50 CGAA C[C@@H](C(=O)N(Cc1ccccc1)C1CCCC1)n1cccn1 426691124 CGHOITYXLCBTGD-HNNXBMFYSA-N 297.402 3.416 0 50 CGAA CC[C@H](C)CN(C)CC(=O)N1CCC[C@H]2CCCC[C@H]21 242038561 VMEBZONBCVZZPH-ARFHVFGLSA-N 280.456 3.146 0 50 CGAA O=C(O)c1nc(-n2cccc2)sc1-c1ccccc1 97673678 LXNPNDVRXFRCHE-UHFFFAOYSA-N 270.313 3.299 0 50 CGAA Cc1ccc2c(c1)cc(-c1nc([C@@H]3CCOC3)no1)n2C 96148844 CUKQLPHERSUHDW-LLVKDONJSA-N 283.331 3.041 0 50 CGAA Fc1ccc2ncc(-c3nc(-c4ccccn4)no3)cc2c1 179596186 COTVPULAYALGEV-UHFFFAOYSA-N 292.273 3.486 0 50 CGAA Cc1oc(-c2cccs2)nc1CN1CCSCC1 200548837 UPHVOZVKJXYPHQ-UHFFFAOYSA-N 280.418 3.260 0 50 CGAA C[C@@H](NC[C@H](c1ccco1)N1CCCC1)c1ccns1 863984672 YNYIZDSUTPASDS-CHWSQXEVSA-N 291.420 3.224 0 50 CGAA Cc1ccc(Br)cc1N1CCCCC1=O 37368701 AOPGRXCHBRBXIZ-UHFFFAOYSA-N 268.154 3.274 0 50 CGAA in-vitro Cc1cnccc1CNC(=O)N[C@@H]1CCC[C@H](C)CC1 276240465 BFDSTQQDWLCADD-SWLSCSKDSA-N 275.396 3.158 0 50 CGAA CCCCCNC(=O)CCc1ccc2ccccc2n1 169825070 AYMGPHRUMVEFMR-UHFFFAOYSA-N 270.376 3.474 0 50 CGAA CC1CCC(=CC(=O)Nn2cnc3ccccc32)CC1 170626988 JIZSWTWZTXJSBD-UHFFFAOYSA-N 269.348 3.243 0 50 CGAA Cc1cc(NC(=O)CN[C@@H]2CCC[C@@H]2CCC(C)C)no1 170607268 NATBUALIHZVSNV-ZIAGYGMSSA-N 293.411 3.116 0 50 CGAA Cc1nc(C)c([C@H](C)N(C)C(=O)c2cccnc2C)s1 170992310 JXIMRRQMZPUTRT-NSHDSACASA-N 289.404 3.297 0 50 CGAA Cc1cc(-c2cc(OC(F)(F)F)ccc2O)cnc1N 1244460365 LTKDPKWLBBOMAB-UHFFFAOYSA-N 284.237 3.243 0 50 CGAA NC(=O)c1ccc(NCc2ccc(F)c(Cl)c2)cc1F 189637371 ZBGADNQUKXNMSF-UHFFFAOYSA-N 296.704 3.329 0 50 CGAA Nc1nnc(SCc2cccc(Cl)c2F)n1C1CC1 191821203 PNVJHGWBWPYKAA-UHFFFAOYSA-N 298.774 3.280 0 50 CGAA Cc1nc(C(C)C)oc1CNC(=O)[C@H]1CCC(F)(F)C1 646360466 GARFHYFYZKDPGP-JTQLQIEISA-N 286.322 3.158 0 50 CGAA O[C@@H]1CCC[C@@H](CNCc2cccc(OC3CC3)c2F)C1 657373801 CERDTKQDCQFLGQ-TZMCWYRMSA-N 293.382 3.008 0 50 CGAA O=C(O)[C@@H]1CCN(C(=O)CC2CCCC2)[C@H]2CCCC[C@@H]21 659196469 VPNRPMXRWVNGHU-KFWWJZLASA-N 293.407 3.059 0 50 CGAA CC(C)CCCC(=O)N1CCC(c2ccnc(O)c2)CC1 1775982846 YWQWCKCAWYCVKZ-UHFFFAOYSA-N 290.407 3.320 0 50 CGAA CC(C)c1nc2cc(C(=O)N3CCSCC3)ccc2o1 12432322 FVAMLCKLMPJDSR-UHFFFAOYSA-N 290.388 3.140 0 50 CGAA COc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1OC 13325604 SQRRKECBPQXDIB-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19536788 BTWXNZQCFPKMKW-UHFFFAOYSA-N 282.387 3.226 0 50 CGAA Cc1ccc2ncccc2c1-c1nccn1[C@@H]1CCOC1 1857701728 ZIZJXDXLSWZFKB-CYBMUJFWSA-N 279.343 3.368 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)N1CCCCC1 13709582 ZPDVBKKLVCVHPU-LLVKDONJSA-N 267.756 3.120 0 50 CGAA CC[C@@H]1CCCN(Cc2nnc(-c3ccco3)o2)CC1 172250272 WKNVZQPHWOGYFH-GFCCVEGCSA-N 275.352 3.342 0 50 CGAA CS[C@H]1C[C@@H](OC(=O)c2cncc(-c3ccoc3)c2)C1 2325774813 VRVCAKNCCAPVNJ-OKILXGFUSA-N 289.356 3.392 0 50 CGAA COc1cccc(NC(=O)CCN2C[C@@H](C)C[C@@H](C)C2)c1 176488 QFJXJGIGYUGIJX-OKILXGFUSA-N 290.407 3.002 0 50 CGAA COc1ccc(OCCn2c(C)nc3ccccc32)cc1 195514 GZGHFLRSXHIGCM-UHFFFAOYSA-N 282.343 3.432 0 50 CGAA CC(=O)c1ccc(NC(=O)c2ccccc2F)cc1 229861 FXNNSGIBOCQSHM-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA Cc1ccc(N2CCN(C[C@@H]3CC=CCC3)CC2)cc1 277218 NZUSZLCOODYIFO-QGZVFWFLSA-N 270.420 3.473 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc3nsnc23)cc1 373655 ACJPVZJFTLNFKU-UHFFFAOYSA-N 299.355 3.342 0 50 CGAA Cc1cccc(OCc2nc(-c3cccnc3)no2)c1 376871 KSZGDKYQMCHPEE-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA CCCc1cccc(NC(=O)O[C@H]2CN3CCC2CC3)c1 392509 CKYNJEFSHAFVRA-INIZCTEOSA-N 288.391 3.282 0 50 CGAA COc1cc(CC(=O)O)ccc1OCC1CCCCC1 395685 OSSMMMPZUMESPM-UHFFFAOYSA-N 278.348 3.281 0 50 CGAA O=C(O)C1(Cc2nc3ccccc3s2)CCCC1 3426358 MXXBBESUIKQPCY-UHFFFAOYSA-N 261.346 3.484 0 50 CGAA COc1cc(CNc2cccc(F)c2)cc2c1OCO2 4989444 QTJGXKWQULOVEZ-UHFFFAOYSA-N 275.279 3.175 0 50 CGAA O=C(NC1CC1)c1cccc(Oc2ccccc2)c1 6433386 LSQGCHAXWDMUKT-UHFFFAOYSA-N 253.301 3.371 0 50 CGAA O=c1c2c([nH]c3cc(-c4ccc(Cl)cc4)nn13)CCCC2 6557417 ZOSVUYWIQVSOBA-UHFFFAOYSA-N 299.761 3.222 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(F)cc2)C1 6726090 MKHBGKYRAHMRDZ-QWRGUYRKSA-N 250.317 3.336 0 50 CGAA CCCOc1ccc(NC(=O)[C@@H]2CCOC2)cc1Cl 69357148 CQDNUROZGSGGGG-SNVBAGLBSA-N 283.755 3.104 0 50 CGAA O=C(NCC[C@H]1CCCO1)Nc1ccc(C2CC2)c(F)c1 252484708 GFFDQBNHEAIWSS-CYBMUJFWSA-N 292.354 3.394 0 50 CGAA CCn1cc(CN(C)C(=O)Nc2ccc(Cl)cc2)cn1 1002188 PUKSZRYSWIVXHC-UHFFFAOYSA-N 292.770 3.220 0 50 CGAA O=C(O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 2559832 FTWROMRBDBEOJF-UHFFFAOYSA-N 290.628 3.243 0 50 CGAA FC(F)(F)c1ccc2c(c1)NC[C@H]1CCCCN21 4052864 JCELKUKBVRGEGV-SNVBAGLBSA-N 256.271 3.490 0 50 CGAA CCc1nnc(S)n1-c1cc(Cl)ccc1C 6395451 JEKKOEIWUNNCGZ-UHFFFAOYSA-N 253.758 3.080 0 50 CGAA Cc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)o1 215029281 IGAHGSSSHZDXLW-UHFFFAOYSA-N 270.376 3.002 0 50 CGAA C[C@H](COCc1ccccc1)Nc1ccnc(C2CC2)n1 172781703 ZMQJTJASEOJLPL-CYBMUJFWSA-N 283.375 3.371 0 50 CGAA COCCC[C@@H]1CCCN(c2nc(C)cs2)C1 77286929 IOJPENRGWQBMAE-LBPRGKRZSA-N 254.399 3.095 0 50 CGAA Cc1c(C(=O)N[C@H]2CCCC2(C)C)cnn1-c1ccccc1 174963413 OVPLNGQTWQMPTI-INIZCTEOSA-N 297.402 3.489 0 50 CGAA CCN(CC)C(=O)c1cc(F)cc(Br)c1 40107297 VYYQTZFLHXNNMM-UHFFFAOYSA-N 274.133 3.070 0 50 CGAA Cc1nc(C)c(-c2ccc(NC(=O)C(C)C)cc2)[nH]1 426563254 XOFSAPPOYXHAJI-UHFFFAOYSA-N 257.337 3.288 0 50 CGAA CCc1n[nH]c(C)c1-c1ccc([C@@H](C)N2CCOCC2)cc1 426726902 OKULVLSLTVCGTN-CQSZACIVSA-N 299.418 3.341 0 50 CGAA CC(=O)c1ccc(-c2ccc(NC(C)C)nn2)cc1 97323853 VOYRGGDSCQEGPC-UHFFFAOYSA-N 255.321 3.167 0 50 CGAA CCCCCOc1cc(N)c(N)cc1Br 95217876 BXMRTEMXEBSDNI-UHFFFAOYSA-N 273.174 3.183 0 50 CGAA COc1cccc(OCCc2ccc3[nH]c(CO)cc3c2)c1 91951587 QEPYWDZWOULDBT-UHFFFAOYSA-N 297.354 3.290 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1c1ccccc1 238850904 DJUSQZGPFGBSJS-KBPBESRZSA-N 277.364 3.120 0 50 CGAA CC(C)c1nccn1[C@@H](C)C(=O)NCCCc1ccccc1 95371323 FGFDJDAIAJWYLG-HNNXBMFYSA-N 299.418 3.317 0 50 CGAA Cc1cnc(C)c(NCC2(N3CCCCC3)CCCC2)n1 825243026 QWARLKJRFOEXMB-UHFFFAOYSA-N 288.439 3.304 0 50 CGAA CN(Cc1cnccn1)Cc1csc2ccccc12 19146342 VKULBSCTSDITKK-UHFFFAOYSA-N 269.373 3.323 0 50 CGAA CC(F)(F)CC(=O)N1CC[C@H](Cc2ccccc2)C1 277155038 DLKUFULUFVYUME-CYBMUJFWSA-N 267.319 3.123 0 50 CGAA Fc1ccccc1C[C@@H]1CCCCN1Cc1csnn1 649794841 VRCVYLKHWIPBOP-AWEZNQCLSA-N 291.395 3.274 0 50 CGAA O=C(NCc1cn[nH]c1)Nc1ccc(-c2ccccc2)cc1 194739844 LUHHVGHTIJQLBT-UHFFFAOYSA-N 292.342 3.398 0 50 CGAA O=C(O)[C@H](c1ccccc1)N1CC[C@@H](Cc2ccccc2)C1 573498444 FHLUNGVEQYPHEM-WMZOPIPTSA-N 295.382 3.377 0 50 CGAA CC(C)CC(=O)[C@@H]1CCCN(CCCn2cccc2)C1 1704327465 FNEKCENSLNXSRG-MRXNPFEDSA-N 276.424 3.205 0 50 CGAA CNc1ccc(-c2nc(C(C)(C)OC)no2)c(Cl)c1 1615057283 QGWOQYKXLMGBIF-UHFFFAOYSA-N 281.743 3.313 0 50 CGAA Cc1cc(-c2cc(Cl)c(O)cc2C)nc(N(C)C)n1 1772703808 JLQLIABWICPENP-UHFFFAOYSA-N 277.755 3.185 0 50 CGAA CCOc1cc(CNC)ccc1OCc1ccccc1 5906239 BJEWJLIPYDUMFR-UHFFFAOYSA-N 271.360 3.384 0 50 CGAA C[C@H]1CN(C/C(Cl)=C/c2ccccc2)C[C@H](C)O1 19634601 SNDSBYQCFVMZDE-JRMKUJCASA-N 265.784 3.376 0 50 CGAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cnsc2)C1 1857694726 VFHRMRJWDSTGON-ZDUSSCGKSA-N 286.400 3.471 0 50 CGAA Cc1noc(C)c1NC(=O)C[C@H]1CCc2ccccc21 604279954 GOCWYJYIRGAPOH-CYBMUJFWSA-N 270.332 3.350 0 50 CGAA OC(c1ccccc1)(c1ccccc1)c1cccnc1 4366201 GAGJIFCXHADNEC-UHFFFAOYSA-N 261.324 3.366 0 50 CGAA Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccccc2)c1 370873 RJPIRFLOKQNBPR-AWEZNQCLSA-N 289.400 3.343 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1 364666 BDYVECWPELMAHJ-ZDUSSCGKSA-N 255.317 3.401 0 50 CGAA Clc1ccccc1CN1CCC(N2CCCC2)CC1 317151 GHJKHCIVSHLAMO-UHFFFAOYSA-N 278.827 3.400 0 50 CGAA Fc1ccc([C@H]2CCN2CCn2cc(Cl)cn2)cc1 252481409 CKPKPWONFIFKGA-CQSZACIVSA-N 279.746 3.123 0 50 CGAA CCc1nccn1CCCNC[C@H](C)c1ccccc1 952869188 LYPFNHSHRWFYAL-HNNXBMFYSA-N 271.408 3.229 0 50 CGAA CCCCn1cc(NC(=O)c2csc(C)c2CC)nn1 2325790322 FETKYXQAGNNIIS-UHFFFAOYSA-N 292.408 3.263 0 50 CGAA Cc1cc2cc(CN[C@@H](C)c3cn(C(C)C)nn3)ccc2[nH]1 926419697 ZILHYPIPUSUEIF-ZDUSSCGKSA-N 297.406 3.500 0 50 CGAA O=C(Nc1ccccc1)Nc1cccc2nsnc12 194228 SSGUWQAALJPDJC-UHFFFAOYSA-N 270.317 3.335 0 50 CGAA CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2 439778 YFASFXFRZPGABL-UHFFFAOYSA-N 288.376 3.191 0 50 CGAA CCOc1ccc([C@@H](O)c2cnc(C(C)C)n2C)cc1 548794 GDRQKHYTRJNHGJ-OAHLLOKOSA-N 274.364 3.024 0 50 CGAA COc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 2596482 VFDJJFBKDRQPGE-HNNXBMFYSA-N 270.357 3.392 0 50 CGAA CCCC[C@@H]1C[C@H]1C(=O)NC1Cc2ccccc2C1 10493826 IJKAUXUFKNQNSK-GDBMZVCRSA-N 257.377 3.096 0 50 CGAA Cc1ccc(-n2nc(C)nc2[C@](C)(O)c2ccccc2)cc1 65508152 CCIWFQRKDVMWMM-GOSISDBHSA-N 293.370 3.140 0 50 CGAA Cc1ncc(Br)cc1NC(=O)OC(C)(C)C 117936562 FZEYTKWKUSLYOQ-UHFFFAOYSA-N 287.157 3.500 0 50 CGAA COc1cc(-c2noc(-c3scnc3C)n2)ccc1F 328593738 CWDNDORNEFRIDI-UHFFFAOYSA-N 291.307 3.316 0 50 CGAA Cc1cc(CNC(=O)c2cccc(-c3ccccc3)c2)n[nH]1 219758562 RSQPYHBEXJNZJM-UHFFFAOYSA-N 291.354 3.315 0 50 CGAA CN(C[C@@H]1CCCN1C)C(=O)c1ccc(-c2ccco2)cc1 215603139 JQUIHTRLKUGPRP-INIZCTEOSA-N 298.386 3.113 0 50 CGAA COc1ncc(C)cc1[C@@H]1CCN(Cc2ccccc2)C1 39961334 AHBXRADRQXAJOS-MRXNPFEDSA-N 282.387 3.388 0 50 CGAA O=C(Nc1cccc(-n2cccn2)c1)c1ccccc1F 37989963 HDSISTQCQYRFQV-UHFFFAOYSA-N 281.290 3.264 0 50 CGAA CN(C)c1nccc(N2CCC[C@H](c3ccccc3)CC2)n1 607144777 OZFGLJBWLMCZBH-INIZCTEOSA-N 296.418 3.317 0 50 CGAA Fc1ccc(CC2CCN(C[C@@H]3CCOC3)CC2)cc1 72158757 DTYNLAXJGGGAOI-INIZCTEOSA-N 277.383 3.117 0 50 CGAA Cc1ccc(-c2noc(CN(C)C(=O)C3CCCC3)n2)cc1 72119397 VRXBALDBLIHYJU-UHFFFAOYSA-N 299.374 3.194 0 50 CGAA CN1CC[C@H](c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 334270677 STSLSMOJBBRHHI-JTQLQIEISA-N 297.280 3.175 0 50 CGAA C[C@@H]1[C@@H](NC(=O)c2cc(O)nc3ccccc23)CCC[C@H]1C 245266951 KVKWDWUZQLVNNK-XUJVJEKNSA-N 298.386 3.495 0 50 CGAA Cc1nnc(NC(=O)[C@H](C)CC2CCCC2)n1C1CC1 241161367 KAGNGVLDHGZPKE-SNVBAGLBSA-N 276.384 3.076 0 50 CGAA CC[C@@H]1CCC[C@H](CN2CCOC[C@H]2[C@H]2CCCC2=O)C1 242191322 XEODZTCLBLILDT-TWMKSMIVSA-N 293.451 3.273 0 50 CGAA C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(c1ccc(F)cc1)N2 334160717 KZWGGQJZIFUNTH-MEDUHNTESA-N 291.370 3.402 0 50 CGAA CC(C)c1ccc([C@@H](C)CC(=O)N(C)[C@H]2CCNC2)cc1 179063348 CLWSGJDKRPZPMK-YOEHRIQHSA-N 288.435 3.124 0 50 CGAA O=C(CC1(n2cccc2)CCCCC1)NCCn1cccc1 253407875 KGKMBLVYEVUIBE-UHFFFAOYSA-N 299.418 3.156 0 50 CGAA C=CC(=O)NCc1ccc(N(C)c2ccccc2)c(F)c1 1875367343 FUJLAFJCTQUMGS-UHFFFAOYSA-N 284.334 3.396 0 50 CGAA C[C@@H]1C[C@]2(C(=O)N3CCO[C@H](c4ccccc4)CC3)C[C@H]12 1875396479 IZURPOIDAAGWDE-KBEGMRNHSA-N 285.387 3.023 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](CC(=O)O)CC[C@@H]2C1 1772715630 AJANMJPYZZWUAI-JHJVBQTASA-N 297.395 3.134 0 50 CGAA CCc1ccc(OC)c(S(=O)(=O)N(C(C)C)C(C)C)c1 1192763268 DYFWAPYLMREXBT-UHFFFAOYSA-N 299.436 3.065 0 50 CGAA O=C(CC[C@@H]1CCCO1)N1CCC(c2ccsc2)CC1 275063962 YZAWSWQMBGMDLN-HNNXBMFYSA-N 293.432 3.413 0 50 CGAA CC(C)(C)OC(=O)N1CC2(CCNCC2)c2ccccc21 40448571 UIEGYIFDVIDYHB-UHFFFAOYSA-N 288.391 3.063 0 50 CGAA in-vitro Cc1cc(-c2nnc(NCc3ccco3)o2)c(C)o1 170594995 RPMWYHVYDPLWLJ-UHFFFAOYSA-N 259.265 3.152 0 50 CGAA CC(C)CC[C@@H](C)NC(=O)[C@H]1CCCc2cccnc21 170614870 AYDZIWFIEZVGGV-HIFRSBDPSA-N 274.408 3.442 0 50 CGAA CC(C)[C@H]1CN(C(=O)[C@H](C)c2cnccn2)c2ccccc21 585129361 GYXSHPKXFQCAQB-UKRRQHHQSA-N 295.386 3.367 0 50 CGAA CCn1c(S)nnc1[C@H](C)Oc1ccc(C)cc1 2526664 WJFCVAJLHFUAKR-JTQLQIEISA-N 263.366 3.035 0 50 CGAA in-vitro O=C(NC1CCCC1)c1cc(-c2ccccc2)on1 815029 CVCCYEXJMNZMJD-UHFFFAOYSA-N 256.305 3.014 0 50 CGAA O=C(C1CCC1)N1CCO[C@@H](CCCc2ccccc2)C1 12459087 MTCCOQJMHZBJBJ-KRWDZBQOSA-N 287.403 3.037 0 50 CGAA C[C@H]1CCCN(C(=O)c2cc(Br)cs2)C1 16604230 BFLGBMHFHZYYQC-QMMMGPOBSA-N 288.210 3.383 0 50 CGAA Cc1ccc(F)c(-c2nccn2[C@@H]2CC[C@H](N)C2)c1F 1857696533 FVPHISZICYSERE-WDEREUQCSA-N 277.318 3.189 0 50 CGAA Cn1ccc2cc(-c3nccn3CC3CCOCC3)ccc21 1857729018 REQYPCYXXZJBOM-UHFFFAOYSA-N 295.386 3.468 0 50 CGAA CCc1nn(C)cc1CN1CCC[C@@H]1c1ccc(O)cc1 225548133 DMGAGTBEDWGFHP-QGZVFWFLSA-N 285.391 3.025 0 50 CGAA C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1cnsn1 242339240 ZGEDQCWCFPXTIQ-MRVPVSSYSA-N 296.783 3.416 0 50 CGAA Clc1cccc(CN=c2[nH]c(Cl)nc3[nH]ccc23)c1 1875272210 ZQMZUJVJQGZSQI-UHFFFAOYSA-N 293.157 3.299 0 50 CGAA O[C@H](c1ccc(-c2cnn3ncccc23)cc1)C1CCC1 854193316 UWNXHKJJBOVEQU-KRWDZBQOSA-N 279.343 3.230 0 50 CGAA Fc1cccc(Br)c1Cn1cnc(C2CC2)n1 253429885 OSVZYFSPZTVVDL-UHFFFAOYSA-N 296.143 3.105 0 50 CGAA CCCN(Cc1ccccc1OC)CC1CCOCC1 63868685 RJWOREFRPYLSGT-UHFFFAOYSA-N 277.408 3.334 0 50 CGAA CO[C@H]1CCC[C@H](Nc2cc(C(F)(F)F)ccn2)C1 301800111 VUCDXEQDHZPWNT-QWRGUYRKSA-N 274.286 3.470 0 50 CGAA CCN(Cc1cnn(C)c1)Cc1cc(F)ccc1Cl 188928601 BQMSRRKKZYTLEI-UHFFFAOYSA-N 281.762 3.235 0 50 CGAA CC1(C)CC[C@@H](N2CCC(Cn3cccn3)CC2)C1 347317355 VQIBYMAKZLSHES-OAHLLOKOSA-N 261.413 3.174 0 50 CGAA CC1(C)CC(=O)c2cnc(NCc3ccc(F)cc3)nc2C1 1123166 ZHTAGQHEOOENHN-UHFFFAOYSA-N 299.349 3.383 0 50 CGAA C[C@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(c1ccccc1)N2 8579416 OVTBSTZJAQXFMX-BLLLJJGKSA-N 289.448 3.428 0 50 CGAA CC(C)(C)c1ccc(CN2CCCC[C@@H]2CC(=O)O)cn1 2325788029 IPEBLXPVZUOKCQ-CQSZACIVSA-N 290.407 3.208 0 50 CGAA C[C@@H]1CN(C(=O)c2c(Cl)cccc2Cl)C[C@@H](C)O1 30129 WHOHJKJPXNFEPL-RKDXNWHRSA-N 288.174 3.243 0 50 CGAA COc1ccccc1OCC(=O)NCCC1=CCCCC1 142330 QXBFDECRZPYHOD-UHFFFAOYSA-N 289.375 3.081 0 50 CGAA COc1ccc(CN2CCN(c3ccccc3)CC2)cc1C 237855 OYYKBYTXZIPWGD-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA O=C1C[C@@H](c2ccco2)Cc2nc(NC3CCCC3)ncc21 538111 XPFMAZJTRZJKFB-NSHDSACASA-N 297.358 3.337 0 50 CGAA CO[C@@H]1CCCC[C@@H]1NCCc1ccc(Cl)cc1 758897 BFQCMDCVDDESNJ-LSDHHAIUSA-N 267.800 3.430 0 50 CGAA O=C(Nc1ccccc1Cc1ccccc1)[C@H]1CCCO1 1056498 YBYDEJNFAXBWCO-QGZVFWFLSA-N 281.355 3.395 0 50 CGAA CCCCOC(=O)c1cccc(NC(=O)C(C)C)c1 1807992 PSZIOOORUCHLNF-UHFFFAOYSA-N 263.337 3.238 0 50 CGAA O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccco1 2439486 DEPIOUCUZMDKDH-UHFFFAOYSA-N 299.355 3.128 0 50 CGAA CCOc1cc(C=O)ccc1OC(=O)c1cccc(C)c1 2585053 JITQABVXBPNHSE-UHFFFAOYSA-N 284.311 3.425 0 50 CGAA Cc1ccc(OCc2ccc3c(n2)NCC3)cc1C 2356141772 OZFMYPBVXLMQSJ-UHFFFAOYSA-N 254.333 3.245 0 50 CGAA CC(C)CCC[C@H](C)NC(=O)COc1ccccc1 2774001 OPTPROZGIGPICM-AWEZNQCLSA-N 263.381 3.396 0 50 CGAA C[C@@H](NCCOCCOc1ccccc1)c1ccccc1 2822661 YKYJALSJLXEINP-MRXNPFEDSA-N 285.387 3.433 0 50 CGAA N[C@@H](CC(=O)O)c1ccc(F)c(Oc2ccccc2)c1 3618256 SROFHNFFYQDGKB-ZDUSSCGKSA-N 275.279 3.093 0 50 CGAA CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1 3683760 YRIFGRYVUOXXLF-UHFFFAOYSA-N 286.331 3.329 0 50 CGAA Cc1cnnc(-c2ccc(F)c3cccnc23)c1C 2356168850 PWNBQQWHMDWCAB-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA COc1c(C)cc(-c2nc3ccccn3c2C=O)cc1C 6848997 AZCNMRZHCBVTJX-UHFFFAOYSA-N 280.327 3.439 0 50 CGAA Cc1nn(Cc2ccccc2)c2[nH]c(C(C)(C)C)nc12 20999260 DEYYJNWPYYNCTN-UHFFFAOYSA-N 268.364 3.414 0 50 CGAA OC[C@H]1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1 23280312 XJHGFSFFDKKRSE-INIZCTEOSA-N 293.410 3.462 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@@H](c2nc(C)no2)C1 344839875 CEOBPKVGPWCREB-QSOAKEGCSA-N 283.375 3.271 0 50 CGAA Clc1cccc2ncn3nc(-c4ccco4)nc3c12 61720575 RQDDDPDLNAQCQN-UHFFFAOYSA-N 270.679 3.191 0 50 CGAA COc1cccc(OC)c1-c1cccc(NC(C)=O)c1 32573456 OINBBUDNCPUVTH-UHFFFAOYSA-N 271.316 3.329 0 50 CGAA COc1ccc2[nH]c(CNc3nc(C)cc(C)n3)cc2c1 67883782 IAPBWGGZZQTHOY-UHFFFAOYSA-N 282.347 3.195 0 50 CGAA Cc1nc(Cl)sc1C(=O)NCCc1ccccc1 176940138 MSKNLNAACBSRIS-UHFFFAOYSA-N 280.780 3.077 0 50 CGAA CC(C)(C)OC(=O)N1C(=O)OC[C@H]1c1ccccc1 36468723 DSJJLADJHWAWFB-NSHDSACASA-N 263.293 3.115 0 50 CGAA Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)sc1C 2731154 JBOGAUCYSIYPCS-UHFFFAOYSA-N 289.356 3.388 0 50 CGAA CC1(C)[C@H](C(=O)Nc2cccc(F)c2)CC[C@@]1(C)C(=O)O 4717955 AOXBTQRAYTUQPX-LRDDRELGSA-N 293.338 3.291 0 50 CGAA CCc1cnc(C)nc1-c1ccc(CCC(=O)O)cc1 215343217 QJVSVCYQUJFQDI-UHFFFAOYSA-N 270.332 3.032 0 50 CGAA CC(C)C[C@H](NCc1nc(N(C)C)no1)c1cccs1 328589270 JDGKFCQNMVFKSU-NSHDSACASA-N 294.424 3.074 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C/C=C/c1ccccc1 253630795 IWVYMKWZHCOCEU-HQSZUPHZSA-N 285.387 3.418 0 50 CGAA COc1cc(C)c(NC(=O)[C@H]2CCCC(O)=N2)c(C)c1C 329233585 MCDMAZSNEMSCJE-GFCCVEGCSA-N 290.363 3.068 0 50 CGAA Cc1nn(C)c(C)c1CN1CCC[C@H](Nc2ccccc2)C1 154887962 SFLMJOHTRIIIBP-KRWDZBQOSA-N 298.434 3.113 0 50 CGAA Cc1nn(C)c(C)c1CN(C)Cc1cc2ccccc2o1 175193537 QJHUVBAVXLSDDN-UHFFFAOYSA-N 283.375 3.415 0 50 CGAA CS[C@@H]1CC[C@H](N[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)C1 245289687 DLQYWZAKCHXTPJ-RYMFRWLXSA-N 269.454 3.064 0 50 CGAA CC(C)CCN1N[C@@]2(C[C@H](C)CC(C)(C)C2)NC1=S 334160848 NOKQQBMYOQHUOK-IUODEOHRSA-N 283.485 3.270 0 50 CGAA CCn1nc(C2CC2)nc1-c1ccc(O)c(Cl)c1 96180791 STYOJPLNVKLFLZ-UHFFFAOYSA-N 263.728 3.201 0 50 CGAA COC(=O)CCCCCCN(C)Cc1ccccc1 146289605 JQSUZSWAAUXXMH-UHFFFAOYSA-N 263.381 3.242 0 50 CGAA CCNC(=O)c1ccnc(-c2cccc([C@@H](C)OC)c2)c1 97475650 QIANWZATBSKOHS-GFCCVEGCSA-N 284.359 3.206 0 50 CGAA CC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)c1 245492664 JYFNLWJXZFHSHD-FICVDOATSA-N 257.333 3.264 0 50 CGAA O=C1[C@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]4[C@H]2C(=O)[C@@H]2[C@@H]1[C@@H]3C1(CCCC1)[C@@H]24 257355517 AZRXJRXNWFADNV-BENIVIINSA-N 296.410 3.099 0 50 CGAA C[C@@H]1C[C@H]1c1ccc(/C=C/c2nnc([C@H]3CCOC3)o2)o1 299740925 CFJGABBIFRWKBE-ILJWIRASSA-N 286.331 3.460 0 50 CGAA Cc1nc2c([nH]1)CN(C(=O)N[C@H](C)CCCC(C)C)CC2 534652513 IBMPIERHZRRFHD-GFCCVEGCSA-N 292.427 3.001 0 50 CGAA Cn1cc(Cl)cc1C(=O)N1CC(Cc2cccs2)C1 629621146 BLXMKKWFZSIWBF-UHFFFAOYSA-N 294.807 3.055 0 50 CGAA Cc1nc(CN2CCCC[C@@H]2c2nccs2)[nH]c1C 299783990 WAYHCZBAVLYPRJ-GFCCVEGCSA-N 276.409 3.210 0 50 CGAA O=C(Nc1ccc(OC[C@@H]2CCCCO2)cc1)C1CCC1 827716911 COPNYUJHAWIVOY-INIZCTEOSA-N 289.375 3.373 0 50 CGAA O=C(O)c1c(-c2ccc(Cl)o2)noc1C1CC1 675057753 NFYWQZRKPDRKIX-UHFFFAOYSA-N 253.641 3.164 0 50 CGAA CC1(C)CC(N(C=O)Cc2cccc(F)c2)CC(C)(C)N1 1875325128 IGSZBAVWDRZDMW-UHFFFAOYSA-N 292.398 3.093 0 50 CGAA CC1(C)C[C@@]1(CNCc1cccnc1N)c1ccccc1 952967034 YPSLSGKBOZYEAJ-GOSISDBHSA-N 281.403 3.121 0 50 CGAA CC1(C)C(c2nnc([C@@H]3CCCOC3)o2)C1(C)C 886051589 IRRNFRNDEOPFGH-SECBINFHSA-N 250.342 3.113 0 50 CGAA CC[C@@H](C)[C@H](NC(=O)Nc1conc1C)C(F)(F)F 888047253 RQVMUMCTEMJAAS-MUWHJKNJSA-N 279.262 3.082 0 50 CGAA O=C(Nc1ccc(F)cc1)c1cccc(Cl)n1 38272963 KASGMHMVKYJQKR-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA in-vitro CCc1cc(=O)[nH]c(SCc2cccc3cccnc23)n1 170614898 OOVQYFSOGJBLBX-UHFFFAOYSA-N 297.383 3.173 0 50 CGAA C[C@H]1CCCN1Cc1nnn(-c2ccccc2)c1C1CC1 638070123 UPSFLUCGBAWYLG-ZDUSSCGKSA-N 282.391 3.129 0 50 CGAA C[C@H]1CC=CC[C@@H]1COC(=O)c1cc(-c2ccccn2)no1 747296029 VWKMIZAJPVFDLE-QWHCGFSZSA-N 298.342 3.496 0 50 CGAA CO[C@H](COc1cccc(-c2nnco2)c1)C1CCCC1 663947445 PGDPYRTVYVWCHB-OAHLLOKOSA-N 288.347 3.321 0 50 CGAA CCCN1CCC(N(C)CCc2ccccc2)CC1 757091 CEHNLXLMRIEOTM-UHFFFAOYSA-N 260.425 3.035 0 50 CGAA CC(C)[C@H]1CN(c2nc(-c3cccnc3)cs2)CCO1 1615571870 CCUFJHRRSUKNTQ-CQSZACIVSA-N 289.404 3.066 0 50 CGAA Cc1nc(-c2ccccc2C(=O)O)c2ccsc2n1 216244063 BKUITKMZOQVPBD-UHFFFAOYSA-N 270.313 3.365 0 50 CGAA CC[C@H]1CCc2nnc(CCc3ccccc3)n2CC1 1772811336 SYZNRWORJJPTIE-AWEZNQCLSA-N 269.392 3.426 0 50 CGAA Cc1ccc(S(=O)(=O)NC[C@H](C)c2ccccc2)cc1 16091286 OTIINXQFICMMCW-AWEZNQCLSA-N 289.400 3.077 0 50 CGAA O=c1[nH]c(=S)[nH]c2scc(-c3cccs3)c12 18056669 BSHOWRYJQOPYCI-UHFFFAOYSA-N 266.372 3.376 0 50 CGAA CC[C@H]1CCN(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)C1 153786599 YVQOPORKRCHVIE-NEPJUHHUSA-N 286.379 3.065 0 50 CGAA O=C(c1ccccc1Cl)N1CCC[C@H](n2ccnc2)C1 590734987 ZQALGBHGFRJRDB-LBPRGKRZSA-N 289.766 3.014 0 50 CGAA OCc1cnc(NCc2cccc(C3CCCC3)c2)cn1 902216166 GTVGBVYLNTWLMF-UHFFFAOYSA-N 283.375 3.239 0 50 CGAA CCC[C@H]1COCCN1Cc1ccc2ccccc2n1 65409484 AXYIFXNNBIDKKJ-INIZCTEOSA-N 270.376 3.236 0 50 CGAA C[C@H](NC[C@H]1CCCCC1(F)F)[C@@H]1CCCOC1 328598110 KAYAUWIHXLFRAS-YNEHKIRRSA-N 261.356 3.217 0 50 CGAA C[C@]1(CCN2CCCCC2)C(=O)CCc2ccccc21 13888770 RVXGRCNWGOHSDE-GOSISDBHSA-N 271.404 3.336 0 50 CGAA in-man c1cnnc(Oc2ccc(NC[C@@H]3C[C@H]4CC[C@H]3O4)cc2)c1 857208221 RGYMYARSSAZKSW-APHBMKBZSA-N 297.358 3.248 0 50 CGAA Cc1cccc2c(=O)oc(-c3cccc(F)c3)nc12 110484 LYYJTMPBPNNVDI-UHFFFAOYSA-N 255.248 3.303 0 50 CGAA Cc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1 168583 OPBBTHFGHLASGL-UHFFFAOYSA-N 279.405 3.164 0 50 CGAA O=C(c1ccc(Cl)cc1Cl)N1CCSC1=S 201468 UANWJZSHGFYVRE-UHFFFAOYSA-N 292.212 3.467 0 50 CGAA CCOC(=O)COc1ccccc1-c1ccccc1 245980 WJHXOCAUBKXUKX-UHFFFAOYSA-N 256.301 3.296 0 50 CGAA COc1cccc(OC)c1C(=O)N[C@H](C)c1ccccc1 299896 ANJUUMLKPZLRGR-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA biogenic Cc1ccc(OCCn2nc3ccccc3n2)c(C)c1 312147 KINXJUCLTBIXBM-UHFFFAOYSA-N 267.332 3.127 0 50 CGAA Cc1cccc(Cc2cnc(NC(=O)C3CC3)s2)c1 1078009 MASUVTVKUOHRPQ-UHFFFAOYSA-N 272.373 3.391 0 50 CGAA COc1cc(F)c(-c2ocnc2CC2CC2)cc1OC 2356145307 KTOJYLBMJXGNGH-UHFFFAOYSA-N 277.295 3.450 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)cc1C 4484403 VPJCAIVHLPWMGB-SUMWQHHRSA-N 297.354 3.470 0 50 CGAA Brc1ccc(CNC2CCCC2)cc1 4681891 VDFMUMFQQRGUBM-UHFFFAOYSA-N 254.171 3.481 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 4740603 WOUFEJGKRJPASZ-CHWSQXEVSA-N 288.391 3.153 0 50 CGAA CCCC1(NC(=O)c2cc(COc3ccccc3)[nH]n2)CC1 67674746 NGGGILDTFBDKAP-UHFFFAOYSA-N 299.374 3.051 0 50 CGAA CCOCCN[C@H](C)c1ncc(-c2ccccc2)o1 173947760 UZQCDKIHOJVYHB-GFCCVEGCSA-N 260.337 3.029 0 50 CGAA C[C@@]1(c2cccnc2)OC(=O)N2CCc3ccccc3[C@@]21C 4709124 NGQWCTBAXUWMMB-MSOLQXFVSA-N 294.354 3.221 0 50 CGAA CC(C)c1cc(CN(C)Cc2ccccc2C(=O)O)on1 216140894 CDIHPXHPUSYWFX-UHFFFAOYSA-N 288.347 3.128 0 50 CGAA Cc1ccc(NC(=O)Nc2c(C)noc2C2CC2)nc1 122408171 GXSZKIPXZGQXQV-UHFFFAOYSA-N 272.308 3.208 0 50 CGAA CCC[C@@H](C)NC(=O)c1ccc(OC)c(Cl)c1 72446866 UFVWNNGCADKSIQ-SECBINFHSA-N 255.745 3.267 0 50 CGAA COc1cccc2c(N3CC[C@H](F)C3)c(C)cnc12 450607142 WNOLZEKJALSLSF-NSHDSACASA-N 260.312 3.100 0 50 CGAA C[C@@H](NCCc1cn[nH]c1)c1cc2cccc(F)c2o1 459431590 MCGLWVYZVNJAMM-SNVBAGLBSA-N 273.311 3.188 0 50 CGAA C[C@@H](c1ccc(-c2ccncc2)cc1)N1CCOCC1 426475449 PFVVWLMNBXIPCV-AWEZNQCLSA-N 268.360 3.142 0 50 CGAA Cc1c(C(=O)Nc2cccc(F)c2)c(=O)[nH]c2ccccc12 146614494 GVUPYVVKKIZIRA-UHFFFAOYSA-N 296.301 3.228 0 50 CGAA CC[C@H]1C=CCN1C(=O)Nc1cc(F)ccc1OC 96147990 BFKUXUPNHVPMFM-NSHDSACASA-N 264.300 3.017 0 50 CGAA Cc1cccn2c(NC(=O)[C@H](C)C3CCC3)cnc12 619016212 XXUDVCHUYOQQOM-LLVKDONJSA-N 257.337 3.017 0 50 CGAA CCc1ccc([C@H]2CCN(C(=O)Cc3cc(C)on3)C2)cc1 294459522 HWDNWPBFUGQGKH-INIZCTEOSA-N 298.386 3.104 0 50 CGAA O=C(c1c[nH]nc1C1CCCCC1)N1CCC(F)(F)CC1 97766848 KDXLECLLZCXQLA-UHFFFAOYSA-N 297.349 3.329 0 50 CGAA O=C(NCc1ccccc1)c1ccc(-c2ccncc2)o1 96165577 PHBUSHFKUGFTJB-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA COCCN(C)[C@@H](C(=O)O)c1ccc(C2CCCC2)cc1 95385399 WOOAOIWPGRQHFZ-MRXNPFEDSA-N 291.391 3.048 0 50 CGAA CCc1cnc(N[C@H](c2ccccn2)C(C)C)nc1 95387133 VXHQTSJTQHBRHC-AWEZNQCLSA-N 256.353 3.243 0 50 CGAA CO[C@H]1CCN(c2ncc(C(F)(F)F)s2)CC1(C)C 295808541 TYAHXOVIVGZXQU-QMMMGPOBSA-N 294.342 3.413 0 50 CGAA COc1ccc(-c2ccc(CN3CCCC3)cn2)c(OC)c1 97757996 FMUBICFFWWDNHT-UHFFFAOYSA-N 298.386 3.362 0 50 CGAA CN(c1ncccn1)C(=O)[C@H]1CC[C@H](C2CCC2)CC1 622856541 AVZFOTMXXNCXTL-HDJSIYSDSA-N 273.380 3.046 0 50 CGAA CC(C)[C@H](O)CSc1nnc2sc3ccccc3n12 298483257 UREGJROGODTPLJ-SNVBAGLBSA-N 293.417 3.053 0 50 CGAA CCCc1nc(C)c(CN[C@@H]2CCCSC2)s1 534644786 MGVDPCSVGJKOEW-LLVKDONJSA-N 270.467 3.389 0 50 CGAA C[C@@]1(O)c2cc(Cl)ccc2C(=O)N1c1ccccc1 144262401 VUCZWWKVKRRZOM-OAHLLOKOSA-N 273.719 3.165 0 50 CGAA Cc1ccccc1Cn1ncnc1[C@H]1CCCN(C(C)C)C1 670461587 ULDYBBHIOHYUNM-KRWDZBQOSA-N 298.434 3.223 0 50 CGAA Oc1c(C(F)(F)F)ccc2c1cnn2[C@@H]1CCCCO1 953124104 QORUNXBAJPJHMG-NSHDSACASA-N 286.253 3.460 0 50 CGAA Cc1ccccc1-c1ccccc1C(=O)N1CCC(=O)CC1 1333118505 LIQVEKQUVZWWLK-UHFFFAOYSA-N 293.366 3.467 0 50 CGAA Cc1ccc([C@@H](O)CNCc2cc(O)cc(Cl)c2)cc1 892657178 KAGWNIPPBLDGJI-INIZCTEOSA-N 291.778 3.177 0 50 CGAA C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@H](C)O1 19606508 SAJFIXVXNKGFLT-QWRGUYRKSA-N 273.298 3.315 0 50 CGAA FC(F)(F)c1cn2ccc(Br)cc2n1 203884157 YYTBJGAADACPQG-UHFFFAOYSA-N 265.032 3.116 0 50 CGAA C[C@@H]1CC(=O)c2c(OCCC3OCCO3)ccc(Cl)c21 170596971 AVOUMHNZLPFPJM-SECBINFHSA-N 296.750 3.172 0 50 CGAA CCO[C@H](CNC(=O)Cc1ccsc1)c1ccccc1 194155888 QABTTYCQJYGQSP-OAHLLOKOSA-N 289.400 3.185 0 50 CGAA C[C@@H]1CC[C@H](NCc2ccc3c(=O)cc[nH]c3c2)[C@H](C)C1 585117058 PYYLIKYGDGJGHT-IOASZLSFSA-N 284.403 3.442 0 50 CGAA CC(C)[C@H]1CN(Cc2ncc[nH]2)C[C@@H](c2ccccc2)O1 1529169317 VDKGIMDUJJQBGL-CVEARBPZSA-N 285.391 3.008 0 50 CGAA Cc1nccc(NCc2c[nH]nc2-c2ccc(Cl)cc2)n1 1529144290 WBQCGGPYESVQLV-UHFFFAOYSA-N 299.765 3.441 0 50 CGAA NC(=O)/C=C/c1cc(Cl)ccc1OCc1ccccc1 1772491379 TVUVXDNPMFBREX-RMKNXTFCSA-N 287.746 3.418 0 50 CGAA COc1ccccc1-c1coc2cc(O)ccc2c1=O 5729882 AHLHZSCENKUUSF-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro CCOc1ccc(CC(=O)Nc2ncc(C)s2)cc1 12599413 LYXOCQIUISKDCD-UHFFFAOYSA-N 276.361 3.031 0 50 CGAA COc1ccc2c(C)c(-c3cccnc3)c(=O)oc2c1 13283201 YGNVKMCDDWTNTH-UHFFFAOYSA-N 267.284 3.172 0 50 CGAA O=C(CSCC(=O)c1ccccc1)c1ccccc1 166313 LHSKVFSCEMNSEC-UHFFFAOYSA-N 270.353 3.485 0 50 CGAA in-vitro Cc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1 948005 LGVFNVZWIPAFJE-UHFFFAOYSA-N 256.330 3.268 0 50 CGAA C[C@@H]1C[C@H]1NC(=O)c1ccc(Oc2cccc(F)c2)cn1 654940008 XLVTWONDHCQLPP-MEBBXXQBSA-N 286.306 3.151 0 50 CGAA C[C@H](c1ccccc1)c1nc(Cc2cccnc2)no1 253415817 GYINJVZZVKNOQC-GFCCVEGCSA-N 265.316 3.207 0 50 CGAA Clc1c[nH]ccc1=NCCCOCc1ccccc1 390014487 QOOQAIVISLCNER-UHFFFAOYSA-N 276.767 3.176 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2ccccc2C(=O)O)no1 846236097 NFFUHGOLEZGWCF-OAHLLOKOSA-N 286.331 3.018 0 50 CGAA CCCN1CCC(NC[C@@H](C)c2ccccc2)CC1 279518 LVTPGQLLYCAFDE-OAHLLOKOSA-N 260.425 3.254 0 50 CGAA COC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 484392 VSNSKEHJALTNPO-UHFFFAOYSA-N 275.348 3.382 0 50 CGAA Cc1c(Cl)cccc1C(=O)N[C@@H](CO)c1ccsc1 252509018 YBEVGOSUXBGNNX-ZDUSSCGKSA-N 295.791 3.173 0 50 CGAA CCc1cc(NC(=O)[C@@H]2CC[C@H](C3CC3)N2)ccc1C 407281203 UKXFZTUAIXZKEF-CVEARBPZSA-N 272.392 3.027 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)OC2 188446 VIIRVOCYDXSUJU-UHFFFAOYSA-N 268.272 3.001 0 50 CGAA CC(=O)Nc1ccc(NC(=O)C2[C@H]3CCCC[C@H]23)cc1 190048 PCKMBDCQNRPUBY-KBPBESRZSA-N 272.348 3.020 0 50 CGAA COc1ccccc1NC(=O)COc1ccc(C)cc1C 362384 NNGSXZYQSNDOTG-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA COC(=O)c1c(N)sc(C)c1-c1ccc(OC)cc1 442789 FAFLAZLGMWVSFQ-UHFFFAOYSA-N 277.345 3.101 0 50 CGAA Cc1cccc(-c2nc3ccccc3c3nncn23)c1 453095 ANPRQTUWZVQDEU-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA O=C1Nc2ccccc2[C@@]12Nc1ccccc1S2 528864 URDWMTGNEJJEPK-AWEZNQCLSA-N 254.314 3.009 0 50 CGAA O=C(c1cccc(F)c1)c1cc(F)c(F)c(F)c1 2378486 HOUGDIGMWHMSBC-UHFFFAOYSA-N 254.182 3.474 0 50 CGAA CCn1c(S)nnc1[C@H](C)Oc1ccc(F)cc1F 2536746 AIGOTKWFYQCTPM-ZETCQYMHSA-N 285.319 3.005 0 50 CGAA CSc1cccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)c1 2356142822 JJXUBUIZMGWGQS-GEEKYZPCSA-N 291.460 3.390 0 50 CGAA CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccc(Cl)o1 4248222 LFJRRMMSGSFIIK-JTQLQIEISA-N 278.695 3.224 0 50 CGAA O=C(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 4290054 JJJYUJKMLDIINP-UHFFFAOYSA-N 254.182 3.474 0 50 CGAA COc1ccc(Nc2nccc(-c3cccnc3)n2)cc1 26655141 DUGLDJCYQADWEU-UHFFFAOYSA-N 278.315 3.291 0 50 CGAA O=C(CC1CC1)N1CCO[C@H](c2ccc(Cl)cc2)C1 67603751 QKFXGYUWNZQOPI-AWEZNQCLSA-N 279.767 3.040 0 50 CGAA Cc1cccc(CNCCCc2ccccc2F)n1 1506414368 OYPWYOYBGMIMLI-UHFFFAOYSA-N 258.340 3.252 0 50 CGAA CCOc1ccccc1OCc1cc(C=O)ccc1OC 2537555 LZCJCHXOFSBSJQ-UHFFFAOYSA-N 286.327 3.485 0 50 CGAA O=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCCCCC1 215860137 RNTFVLKTXDAGGU-QGZVFWFLSA-N 286.419 3.170 0 50 CGAA C[C@H]1CCN(C)c2ccccc2N1C(=O)c1ccncc1F 173251707 BKGDAAVLUHNDCH-LBPRGKRZSA-N 299.349 3.096 0 50 CGAA COc1ccc(C(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 39224830 JZMUCLZEZUFWDA-CXAGYDPISA-N 290.359 3.405 0 50 CGAA CCSCCn1nc(C(F)(F)F)c2cnccc21 155098895 FWNYVDHFDDAXPA-UHFFFAOYSA-N 275.299 3.203 0 50 CGAA Cc1nc2c(c(N3CCC[C@H]3c3cccnc3)n1)CCCC2 364925192 UFBKIIRCBLJOGQ-KRWDZBQOSA-N 294.402 3.400 0 50 CGAA Cc1ccc(C2(C(=O)NCCCc3ccncc3)CC2)cc1 219606456 SFRYKKGBRJUXHO-UHFFFAOYSA-N 294.398 3.171 0 50 CGAA Cc1ccncc1-c1nn2c(C3CCCC3)nnc2s1 71747361 JLFZFZQNQUXPMY-UHFFFAOYSA-N 285.376 3.214 0 50 CGAA CNc1nc(Nc2ccc3c(c2)OCO3)nc2ccccc12 41146658 CHCQOOIBBVZDHF-UHFFFAOYSA-N 294.314 3.144 0 50 CGAA CN(Cc1cnc(CC2CCCC2)[nH]1)CC1CCOCC1 97099217 LUCZCBJEVOOWBI-UHFFFAOYSA-N 291.439 3.001 0 50 CGAA O=C1CN[C@H](c2ccccc2F)c2cc(Cl)ccc2N1 584626363 LZIAQNOAIDLPMN-OAHLLOKOSA-N 290.725 3.110 0 50 CGAA CCNc1nc(-c2c(C)nn(C)c2C)cc(C(C)(C)C)n1 823193763 VGYBZRAIKOBZNP-UHFFFAOYSA-N 287.411 3.223 0 50 CGAA Cc1ccc(COc2ccc(NC(N)=S)cc2)cc1 675010454 REGJOKJYUNWOCQ-UHFFFAOYSA-N 272.373 3.230 0 50 CGAA Cc1ccc([C@@H](O)CN[C@@H](C)CCc2ccccc2F)o1 268986257 LOFYASCDXNMIEO-LRDDRELGSA-N 291.366 3.371 0 50 CGAA C[C@H]1[C@H](c2ccc(F)c(F)c2)CCN1Cc1cc[nH]n1 1875292944 XIBLYMVCZIPBCV-GXFFZTMASA-N 277.318 3.066 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N(CC)[C@@H](C)C2CC2)cc1 1875370105 BRBLTZARXIVFBN-LBPRGKRZSA-N 286.375 3.072 0 50 CGAA Cc1cc(NC(=O)c2ccccc2C)ccc1C(=O)O 44749779 KJGSVQLCVULXJU-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA in-vitro O=C(Nc1ccc(F)nc1)N1CC=CC12CCCCC2 1347694458 MFIQXMYYJHDAJX-UHFFFAOYSA-N 275.327 3.327 0 50 CGAA Nc1nc(Cl)cc(N[C@@H](c2ccc(F)cc2)C2CC2)n1 301210493 STBNAKSFPAOMLW-CYBMUJFWSA-N 292.745 3.415 0 50 CGAA CC(=O)OCCCSCc1cnc2ccccc2c1 280981536 LUJKXYOUPCGMFV-UHFFFAOYSA-N 275.373 3.421 0 50 CGAA Cc1cccc(C)c1NC(=O)N1CC[C@@H]1C(F)F 585086487 NYFSRQVJVNRVRH-SNVBAGLBSA-N 254.280 3.175 0 50 CGAA CN(Cc1ccc(Cl)s1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529109558 FMGGVDMPODWMCR-BKUVIOGVSA-N 285.840 3.383 0 50 CGAA COC(=O)c1c(C)oc2ccc(OC(=O)C(C)C)cc12 407214 FLSFUJWMRNCXAZ-UHFFFAOYSA-N 276.288 3.089 0 50 CGAA biogenic CC[C@@H](C)NC(=O)CSCc1ccc(Cl)cc1 15769322 XQWPFGREDVVCHD-SNVBAGLBSA-N 271.813 3.488 0 50 CGAA CCNC(=O)Cc1ccc(-c2ccc(O)cc2C)cc1 1772712074 HAIPBGZTAMTAES-UHFFFAOYSA-N 269.344 3.046 0 50 CGAA Cc1ccc([C@H](C)NS(=O)(=O)c2cccs2)cc1 13322930 BRLNIUXENGPNOC-NSHDSACASA-N 281.402 3.096 0 50 CGAA CCCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1 17859471 HAADPZXXXDMGJD-UHFFFAOYSA-N 278.352 3.154 0 50 CGAA CCc1cc2c(N[C@H](CC(C)C)C(=O)O)ncnc2s1 237048 XXBPWJRZQSBFBA-LLVKDONJSA-N 293.392 3.165 0 50 CGAA Fc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1 230038 JXDHQFDUBFENDU-UHFFFAOYSA-N 268.295 3.223 0 50 CGAA COCCCNCCOc1cc(C)ccc1C(C)(C)C 3003786 GUGYCUUXEYHLGL-UHFFFAOYSA-N 279.424 3.297 0 50 CGAA C[C@H](N)[C@@H]1CCCCN1C(=O)c1ccc2sccc2c1 262762110 QURREHYUOWPQQC-FZMZJTMJSA-N 288.416 3.243 0 50 CGAA O=C(NC1CCC2(CC1)CC2)c1cccc2c[nH]nc12 333018946 HVONQCRAQIONMJ-UHFFFAOYSA-N 269.348 3.016 0 50 CGAA Cc1cc(C)c(NC(=O)NC(=O)c2cccs2)c(C)n1 118071 WBOJYNFMCRAKCW-UHFFFAOYSA-N 289.360 3.030 0 50 CGAA CCO[C@@H]1C(=O)c2c(C)nn(-c3ccccc3)c2CC1(C)C 2080385560 PQPWMFBJVGDWPJ-QGZVFWFLSA-N 298.386 3.351 0 50 CGAA O=C(OCc1nc2ccccc2s1)c1ccco1 78763 PJRURXNAXYYXBL-UHFFFAOYSA-N 259.286 3.246 0 50 CGAA O=C(O)c1ccc(COc2ccc3c(c2)CCC3)o1 133424 BQKLXOGKDTYPRT-UHFFFAOYSA-N 258.273 3.046 0 50 CGAA O=C(c1ccccc1)c1cncc(Br)c1 300820 JBMAMZKKOFXEDT-UHFFFAOYSA-N 262.106 3.075 0 50 CGAA biogenic Cc1ccc(Cl)cc1NC(=O)NCc1cccnc1 395362 QHXXGOAMDMPLMG-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA COc1cccc(OC)c1C(=O)NCCC1=CCCCC1 475937 XLRGYLYQOKFAIG-UHFFFAOYSA-N 289.375 3.324 0 50 CGAA CCOCCOC(=O)Nc1cc(Cl)ccc1C 2172153 IFSGMYKCGLNWBA-UHFFFAOYSA-N 257.717 3.233 0 50 CGAA CC(=O)Nc1ccc(OC(=O)N(C)c2ccccc2)cc1 4294195 PYTILJIFLOKCPS-UHFFFAOYSA-N 284.315 3.280 0 50 CGAA CCc1cccc2c(C(C)=O)cn(CC(=O)N3CCCC3)c12 4384763 AMMIQVWFMWUCGN-UHFFFAOYSA-N 298.386 3.029 0 50 CGAA COc1ccc(CNC(=O)c2sccc2Cl)cc1 4542621 FJKLBQNYJYKGBT-UHFFFAOYSA-N 281.764 3.340 0 50 CGAA COc1ccc(NC(=O)Cc2cccc(C)c2)c(C)c1 6730878 RQMUFXIBKHRLIC-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c(C)c1 100641361 BBXMTKCKPIFHJE-OVAAFMSASA-N 281.355 3.005 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC(c2ccc(F)cc2)=NO1 137794505 OVLZYCWYOGJPAK-MRXNPFEDSA-N 298.317 3.266 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)N2CCO[C@@H]3CCCC[C@@H]32)C1(C)C 229745682 XMXYXSMMXLWQOB-QKPAOTATSA-N 291.435 3.395 0 50 CGAA CCc1ccc(-c2nccn2CCc2cnccn2)cc1 71750151 ZZUFGSGTBQXCPC-UHFFFAOYSA-N 278.359 3.145 0 50 CGAA CCSC[C@H](C)NCc1nc2cc(Cl)ccc2[nH]1 67742523 COPVYBARKKXJID-VIFPVBQESA-N 283.828 3.448 0 50 CGAA O=C(Cn1cnc(Cl)c1Cl)c1ccccc1 4105205 SBEBKXDIFSSPMC-UHFFFAOYSA-N 255.104 3.073 0 50 CGAA COCCCCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 122270298 WMVJCCCSSFVQGM-MNOVXSKESA-N 281.318 3.040 0 50 CGAA CC(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1 38537601 CZBBKHPUGGSUJX-UHFFFAOYSA-N 293.164 3.454 0 50 CGAA in-vitro CCOc1ccc(C(=O)N2CCC[C@H]2C2CC2)cc1OC 363383877 BWGJTBQGKTUOMG-AWEZNQCLSA-N 289.375 3.109 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@H](c2nccn2C)C1 367704557 OXLUPQOMIPTFBA-VMEIHUARSA-N 281.403 3.313 0 50 CGAA CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1 31776898 UFCMHAIKTZLMJW-UHFFFAOYSA-N 284.237 3.272 0 50 CGAA O=C(O)c1cc(OCc2cccc(Cl)c2)ccc1O 216932509 ONQXDSUGSFWVAO-UHFFFAOYSA-N 278.691 3.323 0 50 CGAA CC(C)(C(N)=O)c1ccc(CCCCCF)cc1 91894924 RHOXQUYLNNJFPY-UHFFFAOYSA-N 251.345 3.132 0 50 CGAA CCOc1cc(F)cc(-c2ccc(C(=O)NC)cc2)c1 96140140 CODMBLIFKFBZAN-UHFFFAOYSA-N 273.307 3.251 0 50 CGAA CC[C@]12[C@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]8[C@H]9[C@H]%10[C@H]([C@H]1[C@@H]([C@@H]63)[C@H]7%10)[C@H]1[C@H]9[C@H]([C@@H]58)[C@H]4[C@H]12 257356331 HLHFCNOZXSIPGP-HPZRVMGUSA-N 288.434 3.240 0 50 CGAA CN(C(=O)c1noc2c1CCc1ccccc1-2)[C@H]1CC1(C)C 1875271667 ARTSYBLUWMBGNM-AWEZNQCLSA-N 296.370 3.311 0 50 CGAA Fc1ccc2ccnc(N[C@@H]3C[C@@H]4CC[C@H]3O4)c2c1 1338315589 KKHLICNJFWEZGX-IACUBPJLSA-N 258.296 3.106 0 50 CGAA Cc1cc(CNC(=O)c2cc(Cl)ccc2F)cc(C)n1 1436875511 BZFRCJYOAZJDMA-UHFFFAOYSA-N 292.741 3.421 0 50 CGAA C[C@H](NCc1cncc(F)c1)c1ccc(F)cc1F 170601191 KNDXXGWPHKADKU-VIFPVBQESA-N 266.266 3.350 0 50 CGAA C[C@@H]1CCN(Cc2nc(-c3nccc4ccccc34)no2)C1 585133329 FREXSQGZQLXIDD-GFCCVEGCSA-N 294.358 3.127 0 50 CGAA O=C(O)/C=C/c1cc(Br)ccc1OC(F)F 76850 ZTDTZLBJFJSGHB-DAFODLJHSA-N 293.063 3.148 0 50 CGAA CCCN1CCC[C@@H](Nc2nnc(C)c3ccccc23)C1 1529134216 PTJOCDSBIKZJKR-CQSZACIVSA-N 284.407 3.225 0 50 CGAA Cc1cnc(NC(=O)N[C@@H](c2ccncc2)C2CC2)c(C)c1 1615042398 NHIIRVCCXSJSHQ-OAHLLOKOSA-N 296.374 3.366 0 50 CGAA Cc1cc(C(F)(F)F)ccc1OCC(=O)NCC(C)C 241231293 KTSBGIOCWVOTPP-UHFFFAOYSA-N 289.297 3.165 0 50 CGAA CCn1ccnc1-c1nccn1-c1ccc2c(c1)C[C@H](C)O2 1772811593 WFAYOFRMSMEWBY-LBPRGKRZSA-N 294.358 3.079 0 50 CGAA Cc1ccc(OCCSC2=NCCS2)cc1 5814594 RETPBMCCNQZWCB-UHFFFAOYSA-N 253.392 3.210 0 50 CGAA COc1cccc(CCNCc2cccc(C)c2)c1 19720504 SOUNTTFFXCUUPD-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA Clc1cccc(Cl)c1CN[C@@H]1CN2CCC1CC2 19874067 QXFSDXFCHFKKGK-CQSZACIVSA-N 285.218 3.177 0 50 CGAA Cc1cc(NC(=O)c2cc(Cl)cn2C)cc2n[nH]cc12 347552453 ATTBZGISZVXVLQ-UHFFFAOYSA-N 288.738 3.116 0 50 CGAA O=C(O)/C(=C\c1ccc(Cl)cc1)C(F)(F)F 259051027 AYEXJTPCTYVZOA-VMPITWQZSA-N 250.603 3.370 0 50 CGAA O=C(N[C@@H]1C=CCCC1)c1cc(-c2ccccc2)no1 157973759 YLUFUSSITSVFQC-CYBMUJFWSA-N 268.316 3.180 0 50 CGAA O=C(Nc1ccc2c(c1)CNC2)[C@H]1CCc2ccccc2C1 386752459 GOYFNPYRYRHXHO-HNNXBMFYSA-N 292.382 3.033 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cccc(F)c1F 13426392 UKFWBKHZXUTLBO-AOOOYVTPSA-N 253.292 3.368 0 50 CGAA O=C1C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21 118595432 WAUBMWXXRPRSGD-UHFFFAOYSA-N 295.216 3.028 0 50 CGAA C[C@H](c1cncc(F)c1)c1noc(Cc2ccsc2)n1 2325869185 BQQNAXFDESXYME-SECBINFHSA-N 289.335 3.408 0 50 CGAA CC1(C)[C@@H](C(=O)NCc2ccco2)[C@@H]1C=C(Cl)Cl 41003 KSZPCVGEICQLHI-GXSJLCMTSA-N 288.174 3.487 0 50 CGAA Clc1ccccc1-c1nc(-c2ccccn2)no1 238243 NGKWCJCCZGCLID-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA COc1ccccc1NC(=S)NCc1ccccc1 301628 XRUPTSSFXPQPKG-UHFFFAOYSA-N 272.373 3.182 0 50 CGAA COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1 307510 DMWFTKKYRRMNFV-UHFFFAOYSA-N 292.338 3.173 0 50 CGAA O=C1c2ccccc2C(=O)N1Cc1ccccc1Cl 470270 MXWLGDPEVUWYQJ-UHFFFAOYSA-N 271.703 3.136 0 50 CGAA Cc1sc(N)c(C(=O)NC2CCCCC2)c1C 2558524 ZEFSJUNPLLCVPS-UHFFFAOYSA-N 252.383 3.010 0 50 CGAA CC(C)Oc1nccn2c(-c3ccc(F)cc3)cnc12 2356156559 HPHPQCFBWSQCOB-UHFFFAOYSA-N 271.295 3.323 0 50 CGAA CC(C)(C)OC(=O)NC12CC3CC(CC(C3)C1)C2 4747725 LSVGBVIPHLXQPG-UHFFFAOYSA-N 251.370 3.480 0 50 CGAA in-vitro CC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 4865946 OCRBWVWZTZSAQO-UHFFFAOYSA-N 267.288 3.157 0 50 CGAA O=C(Nc1cc(-c2cccc(F)c2)on1)C1[C@@H]2CCC[C@@H]12 225741762 CEHOVHWOQMJVKX-VXGBXAGGSA-N 286.306 3.465 0 50 CGAA CCOP(=O)(CCc1ccc([N+](=O)[O-])cc1)OCC 116473256 GWXNZKNITYSIDN-UHFFFAOYSA-N 287.252 3.403 0 50 CGAA O=C(N[C@H]1CCCCC1(F)F)OCc1ccccc1 114533436 UCOMJHIEYQYSDD-LBPRGKRZSA-N 269.291 3.491 0 50 CGAA COCc1cccc(NC(=O)c2ccccc2C)c1 25334884 SSYFYYAOWJVTDG-UHFFFAOYSA-N 255.317 3.394 0 50 CGAA Cc1cc(C)n(CC[C@@H]2CC(=O)Nc3cc(O)c(C)cc32)n1 65506008 IPJOZTQNUCOLEN-CYBMUJFWSA-N 299.374 3.030 0 50 CGAA CCOc1ncccc1-c1ccc([C@H](C)NC(C)=O)cc1 67696626 KTMXKVLPQJDDCS-LBPRGKRZSA-N 284.359 3.344 0 50 CGAA Cn1cnc2cc(Nc3ncnc4sccc34)ccc21 489577986 AGHFLEVJQDGPCQ-UHFFFAOYSA-N 281.344 3.322 0 50 CGAA Cc1cccc(OC2CCN(Cc3cnn(C)c3C)CC2)c1 72454371 CSRIDQZAGNFTII-UHFFFAOYSA-N 299.418 3.080 0 50 CGAA O=C(/C=C/c1cccc(F)c1)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21 125672676 XUDAMPVBYHNUFK-SNRDLXOXSA-N 293.341 3.293 0 50 CGAA Cc1c(C(=O)NOC(C)(C)C)oc2c1C(=O)CC(C)(C)C2 125842322 TXLMGGUNUROMJK-UHFFFAOYSA-N 293.363 3.203 0 50 CGAA Cc1cc(N2CCCCCC2)n2nc(C)c(C)c2n1 72434780 FGBJCVNCVMUXPW-UHFFFAOYSA-N 258.369 3.035 0 50 CGAA CCn1c(NCc2ccccn2)nc2cc(F)ccc21 128920483 DWYXTFMFPOLVDC-UHFFFAOYSA-N 270.311 3.202 0 50 CGAA C[C@H](C(=O)Nc1ncc(C(F)(F)F)[nH]1)c1ccccc1 337634012 QZHVXYKSBCDGDT-QMMMGPOBSA-N 283.253 3.171 0 50 CGAA CC[C@H]1CCCN(c2nc3cccc(F)c3n2C)C1 242164693 WXBMKLNFNPJVAS-NSHDSACASA-N 261.344 3.339 0 50 CGAA Cc1ccc(-c2noc(-c3cncc(F)c3)n2)cc1 177569354 KOFNBFKHHLHMDE-UHFFFAOYSA-N 255.252 3.246 0 50 CGAA CN1CCN(C(=O)CC(C)(C)C2CC2)Cc2ccccc21 293194501 YTEVQZLOZKICCJ-UHFFFAOYSA-N 286.419 3.291 0 50 CGAA C[C@H](C1CC1)N(C)C(=O)CCc1ccc2[nH]ccc2c1 179789185 OYQVEBPVOUROCW-GFCCVEGCSA-N 270.376 3.357 0 50 CGAA COc1c(C)cc(-c2cnc3cccnn23)cc1C 426581045 VJFSAOLZLQXSDH-UHFFFAOYSA-N 253.305 3.022 0 50 CGAA CCOC(=O)[C@H](c1ccc(C)cc1)N1CCCCC1 95696051 WPUKJZPDVFFLDG-HNNXBMFYSA-N 261.365 3.085 0 50 CGAA O=C(c1ccc2nccnc2c1)N1CCC[C@H]1c1ccco1 97288852 CNIQERSOANHHAH-HNNXBMFYSA-N 293.326 3.200 0 50 CGAA O=C(NC1CC1)c1ccc(CCOc2ccccc2)cc1 91906481 KONOIISPAPYDJM-UHFFFAOYSA-N 281.355 3.200 0 50 CGAA O=Cc1c(O)c(Cl)cc(Br)c1Cl 232318542 KUNXCYQQIAUWBP-UHFFFAOYSA-N 269.909 3.274 0 50 CGAA CC(C)c1cc(NCCCc2ccncc2)ncn1 95371817 OZPHITHOUSMYMV-UHFFFAOYSA-N 256.353 3.040 0 50 CGAA Cc1cnc(CN(C)Cc2cc(C(C)C)on2)c(C)c1O 253536479 GMSCKCFJQURZGA-UHFFFAOYSA-N 289.379 3.147 0 50 CGAA C[C@@H]1C[C@@H](CCN[C@H](C)c2cn3ccccc3n2)CCO1 559910196 WJRSGSYBZSRAQR-KFWWJZLASA-N 287.407 3.190 0 50 CGAA CC(C)Cc1nc(Cc2cccnc2)n(C(C)(C)C)n1 670442993 LKDDUPFJOMDHMV-UHFFFAOYSA-N 272.396 3.217 0 50 CGAA Cn1ccc2ccc(N[C@@H]3CCCc4c[nH]nc43)cc21 1875268422 LYCQUSNJENDCHS-CQSZACIVSA-N 266.348 3.391 0 50 CGAA CCCCc1ncc(CNCCOc2ccccc2F)[nH]1 952987572 IKFJLMLNQLNGKY-UHFFFAOYSA-N 291.370 3.060 0 50 CGAA Cc1cc(NC(=O)[C@H]2COC[C@@H]2c2ccccc2)cnc1C 893810201 YLPLHRBSAXXBOQ-SJORKVTESA-N 296.370 3.067 0 50 CGAA CC(C)CNc1ccc(-c2noc([C@@H]3CCCO3)n2)cn1 896990581 HYISGNSBCJMKBI-LBPRGKRZSA-N 288.351 3.051 0 50 CGAA Cc1noc(C)c1CC(=O)N[C@H]1CCCc2sccc21 186175747 BJEHMSDYBBBSRD-ZDUSSCGKSA-N 290.388 3.089 0 50 CGAA CCCCCOCC(=O)Nc1ccccc1-c1ncco1 585127710 HPYXIDCIXKYHBY-UHFFFAOYSA-N 288.347 3.487 0 50 CGAA c1cnc2cc(CN=c3ccc(C4CCC4)c[nH]3)ccc2n1 634573005 XQNFVPSXCDXLHB-UHFFFAOYSA-N 290.370 3.326 0 50 CGAA C[C@@H]1CN(Cc2cccc3nccn23)CC2(CCCCC2)O1 656281114 SEVXUMFSQHARJK-OAHLLOKOSA-N 299.418 3.258 0 50 CGAA COc1c(C)cc(-c2ccc3nc(CO)[nH]c3c2)cc1C 1506405264 ADJXJCISMGSXBS-UHFFFAOYSA-N 282.343 3.348 0 50 CGAA O=C(c1cc[nH]c1)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1 1529099580 BXZRZQJPKTWABJ-DLBZAZTESA-N 296.370 3.007 0 50 CGAA O=S1(=O)c2ccccc2-c2cc(Br)ccc21 223052 WRKJLRFOQLWYOW-UHFFFAOYSA-N 295.157 3.262 0 50 CGAA in-vitro Cc1ccc(N(C)Cc2nnc(C)o2)c(Br)c1 408519020 SHKKVCVLFPEXPY-UHFFFAOYSA-N 296.168 3.085 0 50 CGAA COC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1 5048845 RDCBDWDNFBAQJQ-OAHLLOKOSA-N 252.313 3.166 0 50 CGAA C1=C(CCNCc2ccc3c(c2)OCCO3)CCCC1 13723966 PTEJQLQFUDXFDM-UHFFFAOYSA-N 273.376 3.438 0 50 CGAA Cc1noc(C)c1CCC(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857691722 AUJVMZHFZNUPSV-LZWOXQAQSA-N 290.407 3.167 0 50 CGAA Cc1cc2c(-c3cccnc3N(C)C)ncnc2s1 1875247998 SYROCPGZWREOEJ-UHFFFAOYSA-N 270.361 3.128 0 50 CGAA COC1CCC(Nc2cc(C)cc(C(=O)O)c2)CC1 905754103 PEASNXZTVBKIJD-UHFFFAOYSA-N 263.337 3.063 0 50 CGAA Cc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)o1 314195 ZBRRPGWTALOVKI-UHFFFAOYSA-N 272.329 3.009 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cccc(F)c1 227218410 DHKFFWGCTJKJLF-SNPRPXQTSA-N 277.339 3.043 0 50 CGAA COc1ccc(CN(C)C2CCCCC2)cc1OC 4987286 YFHFICWZMXXXNH-UHFFFAOYSA-N 263.381 3.468 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)NC1CCCCC1 12380592 XEAWNHXCEPTKTE-LLVKDONJSA-N 265.328 3.042 0 50 CGAA CN1C(=O)O[C@@]2(C)CC(C)(C)c3ccccc3[C@]12C 1430411 YLDLHAXVOSAMHE-HOTGVXAUSA-N 259.349 3.424 0 50 CGAA COc1ccc(C(=O)N2CCn3c(C)ccc3[C@H]2C)cc1 4717141 SHRNZOSVUFQKPB-CYBMUJFWSA-N 284.359 3.022 0 50 CGAA C1C[C@@H]2C[C@@H]2[C@H](c2nc([C@H]3CCSC3)no2)C1 2325824850 SWHIDLFGODQGPQ-YTWAJWBKSA-N 250.367 3.194 0 50 CGAA CCOc1ccccc1NC(=O)Cc1ccc(OC)cc1 29282 KXDIUTKZFYMKDM-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA COc1ccc(NC(=O)c2cccc(F)c2)c(OC)c1 35632 MKNXYZRGGOXWIF-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 47662 VIMRDZNRHFCOFD-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA O=C(OCc1cnc(-c2ccccc2)o1)c1ccco1 69621 FQJQKNJOLSRIRI-UHFFFAOYSA-N 269.256 3.292 0 50 CGAA Cc1ccc([C@]2(CC(=O)O)CCOC(C)(C)C2)cc1 201872 UPNXXGADFIOAJF-INIZCTEOSA-N 262.349 3.297 0 50 CGAA COc1ccccc1NCCC(=O)c1ccccc1 243989 MOOWZDDIOMFVJD-UHFFFAOYSA-N 255.317 3.380 0 50 CGAA CSc1nnc2c(n1)-c1cccc3cccc-2c13 317157 SAIMONCKTARQJD-UHFFFAOYSA-N 251.314 3.394 0 50 CGAA O=C(Cc1cccs1)Nc1ccc(F)c(F)c1 372711 YKLMMBMCBSYKMD-UHFFFAOYSA-N 253.273 3.208 0 50 CGAA COC(=O)[C@@H]1Cc2ccc(cc2)CCc2ccc1cc2 409613 ZECYVXAHLVTAJE-QGZVFWFLSA-N 266.340 3.285 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC1 451652 LISUDSMWNSDEKF-VIFPVBQESA-N 288.174 3.383 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1nc(C)cc(C)n1 456634 NAVBDZFXQFMHTF-UHFFFAOYSA-N 291.738 3.008 0 50 CGAA CCCCc1nc2ccccc2c(=O)n1-c1ccccc1O 2297463 ZZWSJPYTUIYETG-UHFFFAOYSA-N 294.354 3.434 0 50 CGAA CCc1ccccc1OCCSc1ncccn1 2844215 IAYCADPHNSEVAK-UHFFFAOYSA-N 260.362 3.210 0 50 CGAA O=C(N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 2846728 QIXVBCQNTCFHEA-UHFFFAOYSA-N 293.794 3.011 0 50 CGAA CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(F)c1)C2=O 2897526 WQBNCDNBRRHJHY-BLLLJJGKSA-N 275.323 3.141 0 50 CGAA Cc1cc(O)c(C(C)C)cc1CNC(=O)c1ccccc1O 4761567 LVWXSTBVRTXXFD-UHFFFAOYSA-N 299.370 3.460 0 50 CGAA CC[C@@H](Oc1ccccc1C)C(=O)Nc1nccs1 4843348 KONHXYVHRJCIDY-LLVKDONJSA-N 276.361 3.248 0 50 CGAA C[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1Cl 4858618 KZGJNSSPDGETOV-LLVKDONJSA-N 287.812 3.044 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2cccc(C)c2)cc1 6727149 MXBRXGJIEFEDRL-CQSZACIVSA-N 283.371 3.424 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)NCCN1CCCCC1 6728558 DSMMXQSDBIIMFN-UHFFFAOYSA-N 295.814 3.256 0 50 CGAA Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCC1 8584528 VPGMRSJOXHUOLH-UHFFFAOYSA-N 276.767 3.086 0 50 CGAA Cc1cccc(-c2c[nH]c([C@@H]3CC(=O)N(CC(C)C)C3)n2)c1 23192670 QWCWJGQWALJGTI-OAHLLOKOSA-N 297.402 3.357 0 50 CGAA C[C@H](CNC(=O)Cc1ccccc1)c1ccccc1 70749186 PETQQQJSCIFWGT-CQSZACIVSA-N 253.345 3.149 0 50 CGAA CCN1CCN(CCCSc2ccc(Cl)cc2)CC1 20406390 NOXBWRBVUVUIRP-UHFFFAOYSA-N 298.883 3.460 0 50 CGAA O=c1cc(Nc2ccccc2)c(-c2ccccc2)n[nH]1 87767 RSGLBRJXNLGSKY-UHFFFAOYSA-N 263.300 3.181 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2cc(C(=O)O)ccc2C1 230817761 OPBUPOPUAJTRRD-UHFFFAOYSA-N 291.347 3.068 0 50 CGAA c1cc(-c2ccc(-c3nccnc3N3CCCC3)cc2)[nH]n1 216343916 KRRJBTGAAAGIBA-UHFFFAOYSA-N 291.358 3.134 0 50 CGAA O=C(O)c1cccc(SCC(=O)c2ccccc2)c1 75441084 NVBFPPAHGHOMMX-UHFFFAOYSA-N 272.325 3.360 0 50 CGAA Cc1cc(Br)c(Br)cc1N 36532726 GLTYHLAHYRPDMM-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA CCOC1CC(CN2CCSC[C@H]2c2ccc(C)o2)C1 240454674 FYAZPKSHYCINHN-NRXISQOPSA-N 295.448 3.493 0 50 CGAA CC(C)C1=NN(c2ccc(F)cc2Cl)C(=O)C1 607716267 JIBVHRRQFBBOQW-UHFFFAOYSA-N 254.692 3.228 0 50 CGAA Cc1cccc2cc(-c3csc(C(N)=O)c3)cnc12 426533950 YQSGMGKMSABYKJ-UHFFFAOYSA-N 268.341 3.371 0 50 CGAA C[C@@H](Cc1ccccn1)N(C)C(=O)c1cc2sccc2[nH]1 220647637 LFXGJLQZYLLLJI-NSHDSACASA-N 299.399 3.328 0 50 CGAA CC(=O)c1c(-c2ccc([C@H](C)N3CCCC3)cc2)cnn1C 426412836 XQKQJMAXAVCQGC-ZDUSSCGKSA-N 297.402 3.447 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2ccoc2)C1 91526278 PEDYRKAFWPJTFY-INIZCTEOSA-N 263.381 3.210 0 50 CGAA COc1cccc([C@H]2CCN2Cc2cncn2C2CC2)c1 244817171 SVKPAMLGCGNXTO-QGZVFWFLSA-N 283.375 3.174 0 50 CGAA O=C(O)c1c(Cl)ccc(Cl)c1OC(F)F 263623350 GSSOSJZSAYXWES-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Cc1cc2cc(C(=O)NCC[C@H]3CCCOC3)ccc2o1 534638505 SNWMXGPEYRYRFN-CYBMUJFWSA-N 287.359 3.288 0 50 CGAA O=C(C1CCCCC1)N1CC[C@H](Oc2ccccc2)C1 374214551 VNENHISHVMOHIS-INIZCTEOSA-N 273.376 3.247 0 50 CGAA Cc1ccc(OCc2nnc3n2CC(C)(C)CC3)cc1 1548453568 YEIKULUOSRODHI-UHFFFAOYSA-N 271.364 3.138 0 50 CGAA c1ccc2c(c1)CC[C@H]1[C@@H]2C[C@H]1Nc1cccc2nncn12 1875308047 QUCUPGUFCSOREW-ARFHVFGLSA-N 290.370 3.260 0 50 CGAA Cc1c([C@@H](C)N)cnn1-c1ccc(C(C)(C)C)cc1 1875357881 AKZQFZJKGDJZRD-LLVKDONJSA-N 257.381 3.498 0 50 CGAA CC[C@H]1C=CCN1C1CCN(c2cccc(OC)c2)CC1 952971584 FGKITYXNBKHVIR-HNNXBMFYSA-N 286.419 3.314 0 50 CGAA Cc1c([C@H](C)NC(=O)C2CCOCC2)oc2ccccc12 191390141 YQFMHAGNQULHHF-LBPRGKRZSA-N 287.359 3.345 0 50 CGAA CC1(C)CC[C@@H](N2CCc3[nH]nc(C4CC4)c3C2)C1 1857682061 HBDUMXMOJJKGHU-GFCCVEGCSA-N 259.397 3.224 0 50 CGAA CN(Cc1cc(F)cc(F)c1F)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529185492 NGGHSLSYZHELMK-IOQCUFBNSA-N 299.336 3.085 0 50 CGAA CCOC(=O)Nc1ccc(Br)c(C)c1 13327613 LAQLJLBNJPMLRZ-UHFFFAOYSA-N 258.115 3.326 0 50 CGAA CCC[C@H]1COCCN1Cc1cc(F)ccc1C 215456690 RIGDTSJGLVSKDB-HNNXBMFYSA-N 251.345 3.135 0 50 CGAA CCSCc1nnc2sc(Cc3ccccc3)nn12 1775972332 VVVDDKQKGLSKTO-UHFFFAOYSA-N 290.417 3.030 0 50 CGAA COc1ccc(CCN[C@H]2C[C@H]3CC[C@H]2C3)cc1OC 250446562 PMSIWNJDTXLLOJ-KKUMJFAQSA-N 275.392 3.025 0 50 CGAA COc1ccc(-c2nn3c(CC(C)C)nnc3s2)cc1 11278579 MGMSPMGYMXIHFW-UHFFFAOYSA-N 288.376 3.060 0 50 CGAA O=C(O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 11569946 ZPHLXYYPDRCBMG-UHFFFAOYSA-N 286.718 3.282 0 50 CGAA CC[C@H](C)n1nc(C)c2[nH]c(-c3cccc(C)n3)nc21 19334741 RREQYOWZGVKDKG-JTQLQIEISA-N 269.352 3.409 0 50 CGAA CSc1ccc(NC(=O)N(C)C(C2CC2)C2CC2)nc1 225576898 OWFILZAETPKTGU-UHFFFAOYSA-N 291.420 3.456 0 50 CGAA CN1[C@H]2CC[C@@H]1CCN(Cc1cc(-c3ccccc3)no1)C2 248033860 MEMPNMCNMZDFJT-CVEARBPZSA-N 297.402 3.010 0 50 CGAA O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21 27719 DWLZWPXFRMKZOE-UHFFFAOYSA-N 281.311 3.008 0 50 CGAA O[C@@H](CNC1CCCC1)COc1ccc2ccccc2c1 5051247 VCPNPLOMWAJXOA-KRWDZBQOSA-N 285.387 3.112 0 50 CGAA CS(C)(=O)=Nc1ccc(-c2ccccc2C(=O)O)cc1 2325850815 ILYULAPWXQHSLT-UHFFFAOYSA-N 289.356 3.411 0 50 CGAA O=C(COc1cccc(Cl)c1)NCc1ccccc1 94118 VLBFKTXRVWSSDI-UHFFFAOYSA-N 275.735 3.035 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 134693 GFQYTRYDCBOWCV-UHFFFAOYSA-N 287.384 3.137 0 50 CGAA Cc1ccc(OCC(=O)Oc2cccc(C)c2)cc1 142200 RIGJAJPEGRDFLC-UHFFFAOYSA-N 256.301 3.288 0 50 CGAA O=C(NC1CC1)c1cc(-c2ccncc2)nc2ccccc12 217744 SQYUMTZGGBXMPO-UHFFFAOYSA-N 289.338 3.189 0 50 CGAA CCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1 473828 XMCUBFUPOUYDBX-UHFFFAOYSA-N 288.435 3.388 0 50 CGAA C[C@@H]1CCCN(C(=O)COc2ccc3ccccc3c2)C1 475100 AKXJHEZKVGWZBU-CQSZACIVSA-N 283.371 3.477 0 50 CGAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccnc1 2362021 RFLRYTGKNYYYIT-UHFFFAOYSA-N 299.761 3.189 0 50 CGAA COc1cccc(S(=O)(=O)c2c(C)cc(C)cc2C)c1 2485700 MVTVBQAXTVEGNN-UHFFFAOYSA-N 290.384 3.453 0 50 CGAA CO[C@@H](C)c1ccc(-c2cnc3cnccn23)cc1 2356160231 JFLREZPPYLNREX-NSHDSACASA-N 253.305 3.104 0 50 CGAA Cc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1 3347283 KDLUWTVRWJWNQT-UHFFFAOYSA-N 273.317 3.153 0 50 CGAA COC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1 4819025 ILGFUWRBLWIAQG-UHFFFAOYSA-N 290.388 3.210 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1nccs1 4943287 UKSWOWNSPHHHGG-MRVPVSSYSA-N 282.752 3.203 0 50 CGAA Cc1cccc(OCCOCCN2CCC(C)CC2)c1 6217260 DQPNNMZFZSFKQM-UHFFFAOYSA-N 277.408 3.122 0 50 CGAA CCc1onc(C)c1[C@H]1CCCN1C(=O)NCC(C)C 21721028 NGPLRIDSMLHVLU-GFCCVEGCSA-N 279.384 3.048 0 50 CGAA Cc1nc2cc(-c3ccccc3Cl)nn2c(O)c1C 100693592 FLWASLHXNTWIJS-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA O=C(O)c1ccccc1-c1nccn1C1CCCC1 67894431 SCJUTWFNYOLMMN-UHFFFAOYSA-N 256.305 3.363 0 50 CGAA O[C@H]1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1 23282045 JJYRBCABTTXNBQ-SFHVURJKSA-N 297.398 3.222 0 50 CGAA CN1CCC[C@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 20390168 QVDSOGCQKCOFOW-HNNXBMFYSA-N 279.383 3.463 0 50 CGAA Cn1cc(NC(=O)C(C)(C)c2cccc(Cl)c2F)cn1 184983254 AHYCBDVRWYRDPG-UHFFFAOYSA-N 295.745 3.129 0 50 CGAA O=C(NCC1=CCCCC1)c1ccccc1-c1ncc[nH]1 67741014 VCPFMEFRZWVFCU-UHFFFAOYSA-N 281.359 3.307 0 50 CGAA Clc1cnc(N2CCC(n3ccnc3)CC2)c(Cl)c1 225818786 BNDQWHATSAVJIC-UHFFFAOYSA-N 297.189 3.426 0 50 CGAA CSc1cccc(C)c1NC(=O)NCC(F)(F)F 252508898 XXCHSAYBWSWLGP-UHFFFAOYSA-N 278.299 3.401 0 50 CGAA CCC(=O)c1c(Nc2cccc(OC)c2)cc(C)oc1=O 1430492 UCPBBSWWBKKZJV-UHFFFAOYSA-N 287.315 3.293 0 50 CGAA Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1Cl 4085416 MJWVVCBUPNDKNN-UHFFFAOYSA-N 297.141 3.153 0 50 CGAA O=c1c(C/C=C/c2ccccc2)c(O)ccn1CC1CC1 6251951 LZJXRSLOJHSSNY-QPJJXVBHSA-N 281.355 3.220 0 50 CGAA CC(C)c1noc([C@@H](C)n2ccnc2C(C)(C)C)n1 72157395 PRFWSXWDWKUEFB-SNVBAGLBSA-N 262.357 3.296 0 50 CGAA Cc1nc(C(C)(C)NC(=O)c2ccc3c(c2)CCC=C3)no1 253419003 LAASJCKCMAKTGL-UHFFFAOYSA-N 297.358 3.003 0 50 CGAA CN(Cc1cccc2[nH]ccc12)C(=O)c1cc(F)ccc1O 436821878 MRIGEEVHGBZZMC-UHFFFAOYSA-N 298.317 3.285 0 50 CGAA Cc1ccsc1-c1nccn1C[C@H]1CCCOC1 71422478 MFTNYJPANAJORX-GFCCVEGCSA-N 262.378 3.347 0 50 CGAA Fc1ccc(CC[C@@H]2CCCN(Cc3c[nH]cn3)C2)cc1 71759147 VHHOHJUDGWIMJG-HNNXBMFYSA-N 287.382 3.394 0 50 CGAA CC(=O)NCc1ccc(-c2ccc([C@@H](C)N(C)C)cc2)nc1 215923313 XWNXTDUZWUJMEY-CYBMUJFWSA-N 297.402 3.007 0 50 CGAA O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 32582076 HLDICGDPRYKQID-UHFFFAOYSA-N 266.252 3.189 0 50 CGAA O=C([C@H]1CCCc2nc[nH]c21)N1CCC[C@@H]1C1CCCC1 335463946 PLBRBAJLCOEXRS-DZGCQCFKSA-N 287.407 3.011 0 50 CGAA CC(C)n1cc(CN(C)C(=O)[C@@H]2CCc3ccccc32)cn1 216016486 VHAZOLQCBLWYNN-QGZVFWFLSA-N 297.402 3.152 0 50 CGAA CN1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 71375720 HLZWJDHGAIUOEQ-SECBINFHSA-N 287.190 3.274 0 50 CGAA Cc1ncsc1CCC(=O)N1CCCCCCC1 82120352 VUSPBQIMUMMEQF-UHFFFAOYSA-N 266.410 3.177 0 50 CGAA O=C(NCCC[C@@H]1CCCCO1)c1cc(O)ccc1Cl 290714579 MSTKTOVJPNZRCB-LBPRGKRZSA-N 297.782 3.125 0 50 CGAA O=C(NCCCc1ccco1)c1ccc(-c2cc[nH]n2)cc1 91526728 JPJCRLMTOQPRKS-UHFFFAOYSA-N 295.342 3.032 0 50 CGAA CN(C)c1nc(C2=CCCCC2)nn1Cc1ccccc1 96148188 YWAYDOZIULGABI-UHFFFAOYSA-N 282.391 3.350 0 50 CGAA Cc1nccn1C[C@H]1CCCN1Cc1c(F)cccc1F 180132692 CJEPKQFJIUNRJP-CYBMUJFWSA-N 291.345 3.134 0 50 CGAA CCn1nc(C2CCOCC2)nc1-c1ccc(F)c(F)c1 96140734 HQMMBTLCENBEAD-UHFFFAOYSA-N 293.317 3.137 0 50 CGAA CC(C)c1ncc(C(=O)N2CCCCCCC2)cn1 97402467 DSGOBZRKYUKDIU-UHFFFAOYSA-N 261.369 3.006 0 50 CGAA CC(=O)Nc1nc(CN[C@@H](C)C2CCCCC2)cs1 182941060 PFICTVNPIFHHBD-JTQLQIEISA-N 281.425 3.160 0 50 CGAA COCCCNC(=O)c1cccc(-c2ccsc2)c1 299782928 GUIKJECUEOXNFN-UHFFFAOYSA-N 275.373 3.181 0 50 CGAA Cc1ccc2c(c1)cc(CN1C[C@H]3CC[C@H]1C3)n2C 825206825 XQTIOYFXANHMDV-ZFWWWQNUSA-N 254.377 3.471 0 50 CGAA O=C([C@H]1CCCS1)N1CCC[C@H](c2ccncc2)CC1 952991587 BGQDWWOXSRPDKM-DZGCQCFKSA-N 290.432 3.073 0 50 CGAA CC(=O)[C@H](C)CCc1nc([C@@H]2CCS[C@@H](C)C2)no1 1875298755 MEJGJQJYIFGYFW-JFGNBEQYSA-N 282.409 3.226 0 50 CGAA C[C@H](c1ccc2c(c1)CCCC2)N(C=O)Cc1ccon1 1875325862 VRCRKTNRLALBFJ-CYBMUJFWSA-N 284.359 3.273 0 50 CGAA CC(C)(C)OC(=O)N1CCn2c(-c3ccccc3)cnc2C1 50888590 NCLANSDSIRSLJV-UHFFFAOYSA-N 299.374 3.301 0 50 CGAA in-vitro O=C(O)c1coc(CN2CCC[C@H]2/C=C/c2ccccc2)n1 580778629 DWQMURFLVMLDGT-VFNNOXKTSA-N 298.342 3.051 0 50 CGAA CCN(C[C@H]1CCCCO1)c1ncc(Cl)cc1F 1529158525 DRAWZFQGIVHXAW-LLVKDONJSA-N 272.751 3.270 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 1704358605 PHGMCICXQCHNLG-HYVNUMGLSA-N 277.383 3.199 0 50 CGAA CC(C)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 5610704 ZAJCGGFTWIKEDQ-ZDUSSCGKSA-N 281.421 3.231 0 50 CGAA Cc1ccc(CN(C)Cc2nc(-c3ccccn3)no2)cc1 12314375 VPLDBZGHSCCGOZ-UHFFFAOYSA-N 294.358 3.072 0 50 CGAA CCOc1cc(CO)ccc1OCc1ccc(C)cc1 16247055 QJQNAJPGSFIOHC-UHFFFAOYSA-N 272.344 3.465 0 50 CGAA Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)OCCO2 16578254 WAVVKDRABYJPKR-UHFFFAOYSA-N 299.326 3.077 0 50 CGAA c1cnc(-c2ccnc(N[C@@H]3CC[C@@H]4CCC[C@@H]4C3)n2)cn1 333516649 GEEBNTIPSARNRC-BFHYXJOUSA-N 295.390 3.314 0 50 CGAA Cc1cccc(N2CCN([C@@H]3CCC(C)(C)C3)CC2)n1 1258600926 BSKZPCQWFDJFOD-OAHLLOKOSA-N 273.424 3.091 0 50 CGAA CO[C@@H]1CCCC[C@H]1NCCc1cccc(Cl)c1 292770 IKKFMIKMRRQBEN-HUUCEWRRSA-N 267.800 3.430 0 50 CGAA CCN(CC)C(=O)NCC12CC3CC(CC(C3)C1)C2 5043589 VDAQMPUBPJORSH-UHFFFAOYSA-N 264.413 3.254 0 50 CGAA COc1ccc(OC)c(-c2nc(C3CCCC3)n[nH]2)c1 44482269 UHLYDAFPZXBOQF-UHFFFAOYSA-N 273.336 3.147 0 50 CGAA O=C(NCc1ccco1)c1ccc2ccccc2c1 64291 CJDMVENJNCXEOZ-UHFFFAOYSA-N 251.285 3.363 0 50 CGAA Fc1ccc(NC(=S)Nc2cccnc2)c(F)c1F 13518705 AONRERSWJNPGJR-UHFFFAOYSA-N 283.278 3.308 0 50 CGAA CCOC(=O)c1cccc(-c2csc(CN)c2)c1 2325865601 ISXRTCFTLXGFRU-UHFFFAOYSA-N 261.346 3.051 0 50 CGAA c1ccc(COC[C@@H]2CCN(C[C@H]3CCCCO3)C2)cc1 247893282 UJIOARYLJUROBG-QZTJIDSGSA-N 289.419 3.094 0 50 CGAA COc1cccc(NC(=O)Nc2ccc(NC(C)=O)cc2)c1 155576 URFUTUGFWZNFMS-UHFFFAOYSA-N 299.330 3.298 0 50 CGAA Cc1cc(C)c(C(N)=O)c(Nc2ccc(Cl)cc2)n1 229627 WQLYQMLHNFLARH-UHFFFAOYSA-N 275.739 3.194 0 50 CGAA Fc1ccc(-n2c(S)nnc2-c2cccs2)cc1 313918 WOLUCGJXYDLXGP-UHFFFAOYSA-N 277.349 3.424 0 50 CGAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1N 392137 RTOMSIDYLGGAIA-UHFFFAOYSA-N 270.163 3.437 0 50 CGAA COc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 464481 PANHWXSRURVAHQ-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA COc1ccccc1C(=O)N[C@H](C)CCc1ccccc1 476915 YAYOMRBSIVRUSW-CQSZACIVSA-N 283.371 3.446 0 50 CGAA CC(C)COc1ccc(C(=O)NCc2cccnc2)cc1 1187760 HPJUDUYMBBJHJR-UHFFFAOYSA-N 284.359 3.046 0 50 CGAA CCc1cc2c(C)c(CC)c(=O)oc2cc1OCC(C)=O 4131937 JJNFVHZKNJXYEV-UHFFFAOYSA-N 288.343 3.194 0 50 CGAA Cc1c(/C=C/c2nc3ccc(C(=O)O)cc3s2)cnn1C 225458161 NUQZIMWOCPNPKX-GQCTYLIASA-N 299.355 3.207 0 50 CGAA C[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2Cl)C1 53908402 IIEGVXPQSUYZHT-VXGBXAGGSA-N 281.783 3.366 0 50 CGAA c1ccc(-c2ccc(CNCC3CCNCC3)cc2)cc1 10434706 YEDBCQAOMCERAC-UHFFFAOYSA-N 280.415 3.443 0 50 CGAA C[C@H](C(=O)O)n1cc(-c2cccc(C(F)(F)F)c2)cn1 67920157 PFMYPOMABNYWCA-MRVPVSSYSA-N 284.237 3.215 0 50 CGAA Cc1cc(C)c(C(N)=O)c(-c2cc3ccccc3o2)n1 65408337 XAVGQHVQMGPSAA-UHFFFAOYSA-N 266.300 3.211 0 50 CGAA Cc1ccc(-n2ncc3ccccc3c2=O)c(C)c1 24013691 LPWLDPRVKGAYHE-UHFFFAOYSA-N 250.301 3.003 0 50 CGAA Cc1[nH]ccc1C(=O)Nc1ccc(N(C)C)c(Cl)c1 175701998 GDENAKHESUMBAQ-UHFFFAOYSA-N 277.755 3.295 0 50 CGAA CCCNC(=O)c1cc2ccccc2n1CC1CC1 252495180 OMLVFNYJAXPRPL-UHFFFAOYSA-N 256.349 3.191 0 50 CGAA CC[C@H](C)C(=O)OCC[C@@H](CC)OC(=O)[C@H](C)CC 252477894 XJEVJEIFRGPKIE-YNEHKIRRSA-N 272.385 3.334 0 50 CGAA Cc1ccncc1CN(C)CCCCC1CCOCC1 252484757 GGUAHGOPIRORTF-UHFFFAOYSA-N 276.424 3.419 0 50 CGAA C[C@H](c1ccccc1)[C@@H]1CC(=O)N(C2CCCCC2)C1=O 620529 WABOADGVHLNZBW-CJNGLKHVSA-N 285.387 3.498 0 50 CGAA Fc1cccc(-n2c(S)nnc2CCc2ccccc2)c1 6402878 HBNGAATYYBUIHK-UHFFFAOYSA-N 299.374 3.480 0 50 CGAA CCc1ncc(CN2CCCC[C@H]2c2cccnc2)cn1 215182053 MJBZQIHKWQPJHC-INIZCTEOSA-N 282.391 3.161 0 50 CGAA NCC1(CC(=O)OCc2ccccc2)CCCCC1 35940643 GSONCEMBMWBHGA-UHFFFAOYSA-N 261.365 3.029 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2ccc(O)c(F)c2)cc(C)n1 215285205 ZITDLSDQWWFKCK-NSHDSACASA-N 288.322 3.034 0 50 CGAA O=C(O)c1cnc(Nc2cccc3ncccc23)s1 156135116 URTINQXLWQDLNH-UHFFFAOYSA-N 271.301 3.133 0 50 CGAA CCS[C@H]1CCCCN(c2cc(C)nc(CC)n2)C1 342153270 HJHICCKANWZKBU-ZDUSSCGKSA-N 279.453 3.459 0 50 CGAA CNc1nc(Nc2ccccc2OC)nc2ccccc12 41146534 JWQCBOIRQNXPHI-UHFFFAOYSA-N 280.331 3.424 0 50 CGAA CC[C@@H](Oc1ccccc1C)C(=O)NC1CC(F)(F)C1 225447963 MCYOODMRHXWSBF-GFCCVEGCSA-N 283.318 3.066 0 50 CGAA CN(C)c1ccccc1-c1ccc(C(=O)NC2CC2)s1 426359100 RKZJWDKSMYFWRT-UHFFFAOYSA-N 286.400 3.373 0 50 CGAA C[C@H](Cc1ccc2c(c1)OCO2)N(C)C(=O)OC(C)(C)C 141017363 AXMVJRRNQRXHMX-LLVKDONJSA-N 293.363 3.213 0 50 CGAA CCNc1ccc(-c2cc3ccccc3nc2OC)nn1 96137804 ITZYTIMSBUQINB-UHFFFAOYSA-N 280.331 3.132 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)[C@H](c2ccc(F)cc2)C1 144023043 CWIQZKCVLBDSNM-ZDUSSCGKSA-N 293.338 3.119 0 50 CGAA CSc1ccc(-n2ncnc2[C@@H](C)OC(C)C)cc1 95381048 ABILXYRHISERME-LLVKDONJSA-N 277.393 3.475 0 50 CGAA CCn1nc(C2CCOCC2)nc1C1(c2ccccc2)CC1 97213301 KPOQWORXNCHQGM-UHFFFAOYSA-N 297.402 3.272 0 50 CGAA COc1cnc(CN(Cc2ccco2)CC(C)C)cc1O 244678982 INJROTGENVJRBA-UHFFFAOYSA-N 290.363 3.047 0 50 CGAA C[C@@H](CN(C)Cc1cc(-c2ccccc2)on1)N1CCCC1 244758118 OSSNDFLDZCSHKE-HNNXBMFYSA-N 299.418 3.258 0 50 CGAA C=CC(=O)N1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1 863971454 UFVHEFNRKJQTJX-LLVKDONJSA-N 269.266 3.207 0 50 CGAA CCc1onc(-c2ccc(Cl)s2)c1C(=O)O 675057511 HRZOZRBWPGWUMV-UHFFFAOYSA-N 257.698 3.317 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(F)cc(C)cc12 675081527 GGBJAMYQAKRANQ-UHFFFAOYSA-N 267.687 3.051 0 50 CGAA CC/C=C(/CN[C@@H]1CC(=O)N(CCC)C1)c1ccccc1 952873503 ZSGCMVNYIWMZFI-QOTSWMAJSA-N 286.419 3.081 0 50 CGAA Clc1ccc(Cl)c(-c2cncc(-c3nn[nH]n3)c2)c1 1775986649 JDYLBWUYXGYHMA-UHFFFAOYSA-N 292.129 3.236 0 50 CGAA c1ccc(CN2CCC(N[C@H]3CC[C@@H]4CCC[C@@H]43)CC2)nc1 1775984806 ABTXTYQMGQJEIV-SNRMKQJTSA-N 299.462 3.214 0 50 CGAA C[C@H](C[S@@](C)=O)Nc1ccnc2ccc(Cl)cc12 273155825 MSJLRYQECXEVMR-DYBLOJMWSA-N 282.796 3.067 0 50 CGAA O[C@@H](c1ccccc1)C1CCN(CC[C@H]2CCCO2)CC1 170088115 GGCOLRVNUCERRM-MSOLQXFVSA-N 289.419 3.001 0 50 CGAA OCc1cccc(NCc2cccc(OC(F)F)c2)c1 191943965 BPNRIKORASDPKL-UHFFFAOYSA-N 279.286 3.392 0 50 CGAA COc1cc(COc2ccc(F)c3c2C(=O)C[C@H]3C)on1 585124128 JKXDNWBRJPQJCQ-MRVPVSSYSA-N 291.278 3.091 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@H](C)Cc2ccccc2)cc1 215174 QRSXJWFJZOGNPC-NRMKIYEFSA-N 295.382 3.456 0 50 CGAA CCn1cnnc1CN1CCCC[C@H]1CCc1ccccc1 1529168656 KCTILEKLSLNBHO-KRWDZBQOSA-N 298.434 3.285 0 50 CGAA C[C@H](CCc1ccccc1)Nc1ncc(F)c(N(C)C)n1 1772703433 FXGADWOCJPAQCT-GFCCVEGCSA-N 288.370 3.115 0 50 CGAA Cc1ccc(-c2c(N)oc3ccccc3c2=O)cc1 5031584 OAALNTDDHBNKFF-UHFFFAOYSA-N 251.285 3.351 0 50 CGAA Cc1noc(C)c1C(=O)Nc1ccccc1Br 13325621 XMXOYDMHHBAJNO-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA O=C(c1ccc(F)c(Br)c1)C(F)(F)F 15442426 SFVGYPOXYKGQCG-UHFFFAOYSA-N 271.007 3.333 0 50 CGAA NC(=O)c1cccc(OCc2cccc(Cl)c2)c1 16527146 OAXJYKCTIPZAMR-UHFFFAOYSA-N 261.708 3.018 0 50 CGAA CCOc1cc(C(=O)O)ccc1OC1CCCC1 19806602 LEPVXUXOUYROET-UHFFFAOYSA-N 250.294 3.105 0 50 CGAA O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCCC2 4392003 PEQAQVCHUDMZPB-UVTDQMKNSA-N 264.328 3.386 0 50 CGAA CCN(CC)CCCNC(=O)/C=C/c1ccccc1Cl 1794324 ZNJGVNWNCQAAQZ-ZHACJKMWSA-N 294.826 3.201 0 50 CGAA CCOc1ccc(C2=CCN(c3cncc(C)n3)CC2)cc1 302157545 OEQQNRNTSVGDJU-UHFFFAOYSA-N 295.386 3.477 0 50 CGAA CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)CC1 2527185 IUJZIXJMTQNFOG-UHFFFAOYSA-N 290.407 3.176 0 50 CGAA in-vitro CS[C@@H](C)CC(=O)Nc1cnn(-c2ccccc2F)c1 128114062 RYFWDCHYEYVRRO-JTQLQIEISA-N 293.367 3.092 0 50 CGAA COc1ccc2cc(CN[C@@](C)(CO)C(C)C)ccc2c1 398583628 PWELOKZSALQZJN-SFHVURJKSA-N 287.403 3.345 0 50 CGAA CCC(CC)(CO)c1nc(-c2ccccc2C)no1 923759833 OJGBPSWBMAFEAZ-UHFFFAOYSA-N 260.337 3.095 0 50 CGAA Cc1ccccc1OCC(=O)Nc1cccc(F)c1 449636 YPOHRROTXOYWIX-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA COc1ccc(CCNC(=O)Nc2ccccc2)cc1 439898 OTRIQZDTRBQJBK-UHFFFAOYSA-N 270.332 3.059 0 50 CGAA Cc1ccc2cccc(C(=O)N[C@H]3C[C@@]3(C)C(F)F)c2n1 2325803706 WSQCUSMBDCQJLE-BLLLJJGKSA-N 290.313 3.317 0 50 CGAA O=C(C[C@@H]1Nc2ccccc2N=C1O)Nc1ccc(F)cc1 46779 FKJUAMWVZHXYLI-AWEZNQCLSA-N 299.305 3.237 0 50 CGAA Cc1onc(-c2c(Cl)cccc2Cl)c1CO 75408 YDHHKMQOVBJACX-UHFFFAOYSA-N 258.104 3.449 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1ccc(-c2ccccc2)cc1 133334 AKJIOGCTLJTWIO-KRWDZBQOSA-N 281.355 3.262 0 50 CGAA CC1(C)CC(NC(=O)c2ccc(Cl)cc2)CC(C)(C)N1 186278 SIIKKHDJGKKTKT-UHFFFAOYSA-N 294.826 3.379 0 50 CGAA Cc1nnc(SCCC(=O)Nc2ccc(F)cc2)s1 203053 KNBPQVTWQFVTKA-UHFFFAOYSA-N 297.380 3.107 0 50 CGAA CCOC(=O)Nc1ccc(C)c(NC(=O)OCC)c1 396575 PHYURWGMBQTCSY-UHFFFAOYSA-N 266.297 3.132 0 50 CGAA O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1 406513 UJNPHTQOGGMBMU-MRXNPFEDSA-N 295.338 3.339 0 50 CGAA Cc1ccc(Nc2nc(=O)c3cccnc3s2)cc1 614644 UHVSTJKUHPUVGN-UHFFFAOYSA-N 269.329 3.104 0 50 CGAA C1CCCN(C2CCN(C3CCCC3)CC2)CC1 858737 KBHYEUHOLQPIHF-UHFFFAOYSA-N 250.430 3.269 0 50 CGAA Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)o1 1051994 AVSDBHAIRHRXQQ-AWEZNQCLSA-N 255.317 3.395 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](C)O)[C@@H]3CCC1 2490543 DEOZQAROUMJIFA-CXAGYDPISA-N 284.403 3.024 0 50 CGAA biogenic CCc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 4155966 CGPSREAUGIAJFG-KGLIPLIRSA-N 287.359 3.163 0 50 CGAA Cc1cc(Cl)c(OCCN(C)C)c(Br)c1 4477771 LPGYQVYCARTKDR-UHFFFAOYSA-N 292.604 3.351 0 50 CGAA CCC(=O)Oc1ccc(C(=O)NC2CCCCCC2)cc1 4868782 ZWARZEVXECYXFE-UHFFFAOYSA-N 289.375 3.455 0 50 CGAA Cc1ccc(CCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103473849 GQWIEOGLASEJER-HRCADAONSA-N 257.377 3.232 0 50 CGAA Cc1nnc(NC(=O)N2[C@H]3CCCC[C@H]2CCC3)s1 101878392 USJIPKLPICNCCU-QWRGUYRKSA-N 280.397 3.176 0 50 CGAA C[C@H]1Cc2cc(C(=O)Nc3ccccc3)ccc2O1 9028985 WBJMIQXXLVIVQM-NSHDSACASA-N 253.301 3.262 0 50 CGAA COc1ccccc1N[C@H](C)C(=O)Nc1ccccc1 9378700 VJLLZFNBPLHXLL-GFCCVEGCSA-N 270.332 3.134 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2ccc(F)c(F)c2)cc1 23114615 COFDAXDSEBCNCY-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 102662526 CWOOBLTUGHIOGR-RZLSGREXSA-N 273.376 3.067 0 50 CGAA CCCN1CSC(=S)N(Cc2ccccc2)C1 25631418 YKNNCHCPZPMAKC-UHFFFAOYSA-N 266.435 3.147 0 50 CGAA CO[C@@H]1CCC[C@H]1NC(=O)c1c(Cl)cccc1Cl 252495400 OPVBTWNNVUWDNU-GHMZBOCLSA-N 288.174 3.291 0 50 CGAA CCN(CC)C(=O)n1c([Si](C)(C)C)cc2ccccc21 170161337 FVRCYZLAJZNZRQ-UHFFFAOYSA-N 288.467 3.496 0 50 CGAA Oc1cc(Br)cc(F)c1OC(F)(F)F 307624606 NWKOBFSHPWBBMM-UHFFFAOYSA-N 274.995 3.192 0 50 CGAA Cc1cc2n(n1)[C@H](c1cccnc1)Nc1ccccc1-2 817674 GNFKXLUCRGCZTF-MRXNPFEDSA-N 262.316 3.226 0 50 CGAA Clc1cc(CN2CCC[C@]3(CCCCO3)C2)ccn1 365700131 GVHOEOBAVRZEOU-OAHLLOKOSA-N 280.799 3.270 0 50 CGAA CNCc1ccc(NC(=O)NCC2=CCCCC2)cc1 415984860 RBADVEZOIUZXPB-UHFFFAOYSA-N 273.380 3.028 0 50 CGAA O=C(NC1CCCCCC1)c1ccc(Cn2ccnc2)cc1 38852355 JTVCCMFDTCRDBO-UHFFFAOYSA-N 297.402 3.384 0 50 CGAA CCN1CC[C@@H]([C@@](CC)(OC(C)=O)c2ccccc2)C1 71772236 WRNWVPCVFAXKQV-SJORKVTESA-N 275.392 3.197 0 50 CGAA CC[C@H](NCc1ccc(-c2cc[nH]n2)cc1)c1cnn(C)c1 370616844 XOVOUQQQVSWSBF-INIZCTEOSA-N 295.390 3.051 0 50 CGAA Cc1cnn([C@H](C)CNc2nccc(C3CCCC3)n2)c1 71712087 WPKUIHUMXFSGKN-CYBMUJFWSA-N 285.395 3.312 0 50 CGAA CCCc1ccc(CN2CCC[C@H](COC)C2)o1 215775629 BUQXONFKMGMMSE-ZDUSSCGKSA-N 251.370 3.091 0 50 CGAA c1cc(C2CCCC2)nc(NCc2cncn2C2CC2)n1 71764252 NHKOPETTWYNSML-UHFFFAOYSA-N 283.379 3.278 0 50 CGAA CCc1nc(Cn2ccnc2-c2cc3ccccc3o2)no1 71749228 DJPYCWITQNDMJN-UHFFFAOYSA-N 294.314 3.290 0 50 CGAA COc1ccc(-n2ccnc2[C@H](C)c2ccccc2)cn1 72165635 XJZFPHUYHBJUBW-CYBMUJFWSA-N 279.343 3.428 0 50 CGAA O=C(CC[C@@H]1CCOC1)Nc1c(F)cccc1NC1CC1 132758142 DXXJUQWBORDKAT-LLVKDONJSA-N 292.354 3.155 0 50 CGAA CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1cnn(C)c1 223332044 PNDNNRYPCQGZDE-KRWDZBQOSA-N 297.402 3.180 0 50 CGAA Cc1c(Cn2ccnc2-c2nccn2C)oc2ccccc12 85479400 SCOLNXDRRQERMY-UHFFFAOYSA-N 292.342 3.387 0 50 CGAA C[C@@H](CCN1CC(N2CCCCC2)C1)c1ccccc1 97657115 LGBXTUNIOBZSCY-INIZCTEOSA-N 272.436 3.350 0 50 CGAA Cc1cc(O)c(C(=O)C2CC2)c(C)c1Br 235894096 OBZUPTTXPHHBIW-UHFFFAOYSA-N 269.138 3.364 0 50 CGAA Cc1ccc(-c2cccc([C@H](C)O)n2)c(-n2cccn2)c1 96150309 DTSZSAQVIGNTTN-ZDUSSCGKSA-N 279.343 3.296 0 50 CGAA COCCC[C@]1(CO)CCCN(C2CCCCCC2)C1 91255483 MNLFLHGLDHQHKL-QGZVFWFLSA-N 283.456 3.210 0 50 CGAA O=C(CSCC1CC1)N1CCc2c(Cl)cccc2C1 244773902 PINBLFLGCRBKAD-UHFFFAOYSA-N 295.835 3.368 0 50 CGAA O=C(O)CCN1CCC[C@@H]1c1ccc(Br)cc1 299753732 ZDVDLZQKZYWQND-GFCCVEGCSA-N 298.180 3.061 0 50 CGAA Cc1cc(C(=O)NCCCOC2CCCC2)cs1 534669331 MYHHSPTWHRQSLI-UHFFFAOYSA-N 267.394 3.136 0 50 CGAA COc1ccc(CNC2CC2)cc1OCc1ccco1 299763034 GCBOAVTYTYAOTN-UHFFFAOYSA-N 273.332 3.119 0 50 CGAA CN(Cc1cnn(-c2ccccc2F)c1)CC1CCC1 823716284 VQSVCIHYPAADCH-UHFFFAOYSA-N 273.355 3.243 0 50 CGAA CC(C)OCC(=O)N[C@H]1CCC[C@H]1Cc1ccc(F)cc1 670437342 ISAUFRIVTQRWGM-HOCLYGCPSA-N 293.382 3.078 0 50 CGAA CC(C)(O)Cn1nc(-c2ccco2)nc1C1CCCCC1 670446650 FRFGNFPZFXQFCB-UHFFFAOYSA-N 289.379 3.357 0 50 CGAA COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 1875322992 QYSASNAPBFSACA-UHFFFAOYSA-N 257.337 3.377 0 50 CGAA C=CC(=O)N(Cc1cc2n(n1)CCCC2)c1ccc(F)cc1 1875388337 XFEUQAWOONGSEI-UHFFFAOYSA-N 299.349 3.078 0 50 CGAA Cc1cccc(CN(C(=O)[C@@H]2CCN2)C2CCCCC2)c1 952988236 PDBPEFZMCCOARO-KRWDZBQOSA-N 286.419 3.018 0 50 CGAA CC1(C)[C@H](c2cccc(Cl)c2)CCN1CCC(=O)O 1776008130 AHCPOCMUDGLVLB-ZDUSSCGKSA-N 281.783 3.383 0 50 CGAA c1cnc(NCc2ccccc2N2CCCCC2)nc1 272244569 RPIRSKKNMVLQIV-UHFFFAOYSA-N 268.364 3.079 0 50 CGAA CC(C)[C@H](NC[C@H](C)O)c1ccc(Cl)cc1F 170073200 GJKJGKPHHRXXPV-ZANVPECISA-N 259.752 3.147 0 50 CGAA CC(C)[C@@H](c1ccccc1)N1C(=O)CN(C(C)C)C1=O 170613717 BLHJKCMYEIQGRM-HNNXBMFYSA-N 274.364 3.056 0 50 CGAA COCc1cc(CN[C@H](C)C[C@@H]2CCCO2)ccc1F 170670411 YJHXHVRVCMFZRN-DOMZBBRYSA-N 281.371 3.019 0 50 CGAA COCCn1cc(-c2cccc(C(F)F)c2F)cn1 585124210 CVLYIWYHHVEJDQ-UHFFFAOYSA-N 270.254 3.273 0 50 CGAA O=C(N[C@@H]1C[C@H]1C1CCCCC1)c1ccc(O)c(F)c1 681050697 KKWRDNAJAXBYFG-GXTWGEPZSA-N 277.339 3.230 0 50 CGAA O=C(CCc1cccc(O)c1)N1CC[C@H]1c1ccc(F)cc1 1521733688 XVNKEUIPTFETAE-KRWDZBQOSA-N 299.345 3.438 0 50 CGAA C[C@@H](O)c1ccc(-c2cccc(CC(=O)O)c2)cc1 1857717809 ZFDLRYGKWRUKFZ-LLVKDONJSA-N 256.301 3.034 0 50 CGAA O=C(O)c1c(Br)cccc1C(F)(F)F 16158707 AZERNJLIPMDNFQ-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro CCCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccccc12 1615612681 KETSEPOSTSYIRA-SWLSCSKDSA-N 260.337 3.052 0 50 CGAA C[C@@H](CCO)CN[C@@H](C)C1(c2ccccc2)CCC1 1616182496 WRLQBCQQVIXSIT-GJZGRUSLSA-N 261.409 3.105 0 50 CGAA C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1 12383305 YKTLUJNRAQTAMS-PELKAZGASA-N 288.174 3.291 0 50 CGAA O[C@@H]1/C(=C/c2ccc(Cl)cc2Cl)N2CCC1CC2 12956354 XAHDHBCPTITANJ-LVOZBFFPSA-N 284.186 3.421 0 50 CGAA Cc1cccc(C(=O)NCc2nc(-c3cccs3)no2)c1 16661348 ALVZGHCBIVEBLU-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA O=Cc1ccccc1OCCCCN1CCCCC1 19094045 YNHSZXNGMTYFAU-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA Cc1noc(C)c1CNC(=O)c1cc(F)ccc1Cl 169751114 BIEJGQPNGNHFTK-UHFFFAOYSA-N 282.702 3.014 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)NC1CCCCC1 364680 OJCHOMCDXPZNMM-ZDUSSCGKSA-N 261.365 3.211 0 50 CGAA O=S(=O)(Nc1ccccc1O)c1sccc1C1CC1 2325866531 OIXWVLVYLBMTPP-UHFFFAOYSA-N 295.385 3.132 0 50 CGAA Cc1[nH]c2ccc(C(=O)N3[C@H](C)COC[C@H]3C)cc2c1C 115433 SWUXXTHMOOFNAZ-GHMZBOCLSA-N 286.375 3.034 0 50 CGAA CNC(=O)c1cc(-c2ccccc2)nc2ccccc12 117139 MCQVDWJIGGZGKQ-UHFFFAOYSA-N 262.312 3.261 0 50 CGAA CC(C)(C)S(=O)(=O)c1ccsc1Br 184705 SXDIYYNLIHXXLK-UHFFFAOYSA-N 283.212 3.083 0 50 CGAA CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 433802 XRRYPAXCQZEMCU-VIFPVBQESA-N 295.404 3.397 0 50 CGAA COc1ccc(CCNC(=O)c2ccc(C)cc2C)cc1 514537 JKAJZBJNLMRJFQ-UHFFFAOYSA-N 283.371 3.285 0 50 CGAA CCOC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc21 614807 OGWIDBUHBBTLPC-UHFFFAOYSA-N 287.359 3.433 0 50 CGAA CC(=O)Oc1ccc(C(=O)NCCC2=CCCCC2)cc1 1067019 GQIMOYYZRWSFCY-UHFFFAOYSA-N 287.359 3.232 0 50 CGAA CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C 2368934 JWTPPVAJYSZIMF-UHFFFAOYSA-N 290.388 3.453 0 50 CGAA COc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1 2557884 OJVQNMHGTRCERS-UHFFFAOYSA-N 292.338 3.420 0 50 CGAA COc1nccn2c(-c3cc(C)cc(C)c3)cnc12 2356144101 JGUYFJUIRCGVPH-UHFFFAOYSA-N 253.305 3.022 0 50 CGAA C[C@@H](NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)c1ccccc1 4195997 NDYPFWPCXATQQP-SLHHOWHOSA-N 285.387 3.259 0 50 CGAA C[C@@H]1CC2(CCCC2)N2C(=O)C(=O)c3cc(F)cc1c32 6668375 PEWOKABNOXENPC-SECBINFHSA-N 273.307 3.175 0 50 CGAA Cc1cc(C)cc(NC(=O)NCc2ccccn2)c1 6698513 XQNLRSKLOWAQFG-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2cc(C)on2)cc1 6699616 WTXNSBAFFIEFDQ-LLVKDONJSA-N 258.321 3.036 0 50 CGAA CCC(C)(C)NS(=O)(=O)c1c(C)cc(C)cc1C 7376723 QINWXEWDUYEIDG-UHFFFAOYSA-N 269.410 3.079 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)Cn2nc(C)c(C)c2C)cc1 8714349 GOOYNSCUOFWLPE-LBPRGKRZSA-N 285.391 3.392 0 50 CGAA CC(C)c1cc(NCCSC(F)(F)F)ncn1 226366380 WLYYVIJNHALXBJ-UHFFFAOYSA-N 265.304 3.265 0 50 CGAA Cc1sccc1CNc1ccc2oc(=O)[nH]c2c1 311003712 IVAAJAHMZMLTME-UHFFFAOYSA-N 260.318 3.103 0 50 CGAA c1ccc(CN2C[C@@H]3c4ccccc4NC[C@@H]3C2)cc1 306462786 APSFVWLHYYFSDW-WBVHZDCISA-N 264.372 3.328 0 50 CGAA OCc1nc2ccc(-c3cccc4[nH]ccc34)cc2[nH]1 67850710 QXYXIDAEVKRLOI-UHFFFAOYSA-N 263.300 3.204 0 50 CGAA COc1cccc(-c2ccc(C(C)(C)C(N)=O)cc2)c1 1506414068 NFVLYOOAJGKAII-UHFFFAOYSA-N 269.344 3.125 0 50 CGAA CCC[C@H](C)NC(=O)Cc1ccc(Cl)cc1F 72117260 SDTHQPUMMKFBMZ-VIFPVBQESA-N 257.736 3.326 0 50 CGAA C[C@H](c1ccncn1)N(C)Cc1cc2ccccc2o1 215989675 BHYZQOZYOQJVKH-GFCCVEGCSA-N 267.332 3.416 0 50 CGAA CC(C)c1nccn1-c1ccc(-c2ccn[nH]2)cc1 71750316 YKLAYBWENOTYLR-UHFFFAOYSA-N 252.321 3.386 0 50 CGAA Cc1cc(C(=O)NCc2ccco2)ccc1Br 38537097 RLPAEHDFGVRAEK-UHFFFAOYSA-N 294.148 3.281 0 50 CGAA COc1cc(C)cc(-c2nccc(NC(C)C)n2)c1OC 215095241 QQKVDJGHPWXXES-UHFFFAOYSA-N 287.363 3.290 0 50 CGAA Cc1c(CN(C)C(=O)[C@@]2(C)CCCO2)[nH]c2ccccc12 426490682 WGKHKXYCAZNWFD-QGZVFWFLSA-N 286.375 3.004 0 50 CGAA COCCOc1ccc(-c2cncc(C(C)(C)O)c2)cc1 426628866 VLNXISJZXYFLMS-UHFFFAOYSA-N 287.359 3.001 0 50 CGAA CCCN(C(=O)c1cc(CC)on1)C1Cc2ccccc2C1 97681917 OMALCGKQBPNHPU-UHFFFAOYSA-N 298.386 3.257 0 50 CGAA CC(=O)c1ccc(NCCO[C@H]2CCCC[C@@H]2C)nc1 180979979 FKGXDTSMFSOURU-WFASDCNBSA-N 276.380 3.291 0 50 CGAA FC(F)Oc1ccc(C(F)(F)F)nc1Br 238526594 JHBCIEJNAIZIBK-UHFFFAOYSA-N 292.001 3.464 0 50 CGAA CC[C@H](O)Cc1ccc2oc(-c3cccnc3)nc2c1 91663068 XOZVPYIYAXAOHN-ZDUSSCGKSA-N 268.316 3.203 0 50 CGAA COc1cc(-c2cccc3[nH]ncc23)cc(OC)c1OC 1240313643 NJIGXVLHXFYYSS-UHFFFAOYSA-N 284.315 3.256 0 50 CGAA COc1ccc(C(F)(F)C(F)(F)F)cc1OC 95147671 KMPGODGKXYCBQY-UHFFFAOYSA-N 256.170 3.358 0 50 CGAA CC[C@@H](NCc1nc(C(C)C)no1)c1c(C)noc1C 182389226 QJCWRFAPWYBLCD-LLVKDONJSA-N 278.356 3.039 0 50 CGAA Cc1cccc(C(C)(C)NC(=O)[C@H](C)c2c(C)n[nH]c2C)c1 183093967 QWMRLWPRJOUZEU-GFCCVEGCSA-N 299.418 3.490 0 50 CGAA COCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1 184797221 FLEOYDJVXKSQSV-UHFFFAOYSA-N 289.375 3.125 0 50 CGAA Oc1cc(F)cc(Br)c1Br 263625015 WBGGSIJTJWBCHZ-UHFFFAOYSA-N 269.895 3.056 0 50 CGAA O=Cc1cccc(F)c1-c1ccc(C(=O)O)s1 725261088 LXZQWAYTRWBNRP-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(C)cc(F)cc12 675082215 WXXADJFYXFHEDC-UHFFFAOYSA-N 267.687 3.051 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccncc2)nc1 1875307215 XVLUUTVXBPSSDK-XJKSGUPXSA-N 295.386 3.452 0 50 CGAA O=C([C@@H]1CCCS1)N1CCC[C@H](c2ccncc2)CC1 952991590 BGQDWWOXSRPDKM-ZFWWWQNUSA-N 290.432 3.073 0 50 CGAA C[C@H](N[C@H]1CCN(c2ncccc2F)C1)C1CCCCC1 168140084 CVGHJFOVFWSTAB-ZFWWWQNUSA-N 291.414 3.358 0 50 CGAA CC(C)c1nccn1CCC(=O)Nc1cccc(C2CC2)n1 582837627 QFAIBFOZWPUICA-UHFFFAOYSA-N 298.390 3.308 0 50 CGAA C[C@H]1CN(C(=O)c2ccoc2)c2cccc(Cl)c2O1 170608927 VLRVLDFJWXORRE-VIFPVBQESA-N 277.707 3.361 0 50 CGAA Cc1nn(C)c(NC(=O)c2ccoc2C2CC2)c1Cl 585125584 XRJXGWXLAHXDPN-UHFFFAOYSA-N 279.727 3.105 0 50 CGAA Cc1ccnc(NC(=O)CCc2c[nH]c3c(C)cccc23)n1 194680489 GLFHLDBRYXLKBF-UHFFFAOYSA-N 294.358 3.146 0 50 CGAA c1cc(C2(c3noc(-c4cncs4)n3)CCC2)ccn1 656035611 NTDVQQZTJRHKRN-UHFFFAOYSA-N 284.344 3.058 0 50 CGAA CC1(C)C[C@@H](O)CCN(C(=O)NCC2CCCCCC2)C1 656175130 REKYPQWXWAWYCI-HNNXBMFYSA-N 296.455 3.149 0 50 CGAA COc1ccc(Cl)cc1S(=O)(=O)Oc1ccccc1 784873560 CNBJOHUKRKJUJH-UHFFFAOYSA-N 298.747 3.116 0 50 CGAA OCCn1c(SC2CCCCC2)nc2ccccc21 122667 VMBXJKYZVIDSMF-UHFFFAOYSA-N 276.405 3.453 0 50 CGAA O=C(O)CCCN1CCSC[C@@H]1c1ccc(Cl)cc1 116411285 TUGKWIALJYOPET-CYBMUJFWSA-N 299.823 3.295 0 50 CGAA O=C(/C=C/c1cccs1)n1cnc2ccccc21 4247426 OCDJOFXCRKABGH-BQYQJAHWSA-N 254.314 3.451 0 50 CGAA CC(C)c1nnc2sc(/C=C/c3ccccc3)nn12 5201023 RNGFWYGOGHDXOD-CMDGGOBGSA-N 270.361 3.480 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 5471690 VRKQUKQNKQRDAE-KGLIPLIRSA-N 289.375 3.387 0 50 CGAA CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccco2)cc1 12138350 LJRQYNGZSDXHSM-LLVKDONJSA-N 286.331 3.060 0 50 CGAA Cc1nc(CCNC(=O)[C@H]2CC[C@@H]3CCC[C@@H]32)sc1C 1857701099 PIZWPTFCXKMXSL-IHRRRGAJSA-N 292.448 3.245 0 50 CGAA Fc1ccc(NCc2ccc3c(c2)OCCO3)cc1F 213762 GXZFTQXBQXZVAM-UHFFFAOYSA-N 277.270 3.348 0 50 CGAA O=C(O)CCCC(=O)NC(c1ccccc1)c1ccccc1 2172460 UJVYLAORCYRRIB-UHFFFAOYSA-N 297.354 3.147 0 50 CGAA Cc1ccnc(CNC(=O)N[C@@H]2CCc3ccc(F)cc32)c1 581986029 XTMWFZCFNKJPHM-MRXNPFEDSA-N 299.349 3.016 0 50 CGAA Cc1cscc1NC(=O)NC1([C@@H]2CCCCO2)CC1 930501629 XBHUSSMZXPOIAJ-LBPRGKRZSA-N 280.393 3.280 0 50 CGAA O=C(N[C@@H]1CCCC12CCCCC2)[C@H](O)c1ccccc1 855203041 HIWBDWMYWBKXIY-HZPDHXFCSA-N 287.403 3.339 0 50 CGAA CN(CCSC1CCCCC1)C[C@H]1CCOC1 252481971 CWBUYGUCERSRAZ-CYBMUJFWSA-N 257.443 3.021 0 50 CGAA Clc1cnccc1-c1csc(C2CCNCC2)n1 334597435 KOEOZZUBFSMZEH-UHFFFAOYSA-N 279.796 3.326 0 50 CGAA CCOC(=O)c1c(N)sc2c1CC[C@H](CC)C2 35853 KECVYBAUBFEMBT-QMMMGPOBSA-N 253.367 3.022 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccccc2)c1C 75600 JHRHGGBXQKUNTI-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cn1ccnc1SCC(=O)c1ccc(Cl)cc1 131746 TVPWJTHNUYRPAI-UHFFFAOYSA-N 266.753 3.049 0 50 CGAA c1cncc(-c2cc(N3CCOCC3)c3ccccc3n2)c1 218058 JZVGUQPIFOZOIR-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N1C[C@@H](C)O[C@H](C)C1 396839 FUUPFBSBQJLVGD-GHMZBOCLSA-N 282.771 3.290 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C 401743 VSKSTBXHQWXIBI-OLZOCXBDSA-N 275.348 3.133 0 50 CGAA COc1ccccc1NC(=S)N1CCc2ccccc2C1 477258 SNSFPSDBNKRWGH-UHFFFAOYSA-N 298.411 3.450 0 50 CGAA OCc1ccc(-c2ccc(OC(F)(F)F)cc2)o1 570078 BPLKRWIRMSSAKN-UHFFFAOYSA-N 258.195 3.338 0 50 CGAA CCOC(=O)Nc1nnc(-c2ccc(C)c(C)c2)s1 618173 ILFWSQRSYNGHDX-UHFFFAOYSA-N 277.349 3.390 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2cccc(OC)c2)c1 858783 DWHDZABQVXNEOF-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA CCc1ccc(NS(=O)(=O)c2cccs2)cc1 2602236 NYWSWZRINZFKBP-UHFFFAOYSA-N 267.375 3.111 0 50 CGAA COc1ccc(OCCOC(=O)Nc2ccccc2)cc1 2983260 AYXCIXIDMGHUSL-UHFFFAOYSA-N 287.315 3.323 0 50 CGAA CCc1c(NC(=O)CSc2ccccc2C)n[nH]c1C 2356169728 XMXQOQUKCZVAHU-UHFFFAOYSA-N 289.404 3.320 0 50 CGAA CCCC(CCC)C(=O)Nc1ccc(OCC(=O)O)cc1 6702978 KMXXSGYSODLVEA-UHFFFAOYSA-N 293.363 3.305 0 50 CGAA CCCCS(=O)(=O)Nc1ccc(F)c(Cl)c1 6725622 ZOWAOJZBFIIQMI-UHFFFAOYSA-N 265.737 3.021 0 50 CGAA CC(C)CCOc1ccc(C(=O)N2CCCC2)cc1 6730296 RSKYDZBLYDBGKU-UHFFFAOYSA-N 261.365 3.348 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)n2cc(Cl)cn2)c1C 6742406 YXSQMCNCZRYQMA-UHFFFAOYSA-N 298.795 3.007 0 50 CGAA Cc1cc(O)c(C(=O)c2ccc(Br)cc2)o1 101364127 JHRPEOQCKDVWLY-UHFFFAOYSA-N 281.105 3.287 0 50 CGAA CCc1cc(NCc2ccccn2)nc(N2CCCCC2)n1 65458650 JNJZFAVBQODHBN-UHFFFAOYSA-N 297.406 3.036 0 50 CGAA CC(C)(C)[C@H]1COC(c2ccc3ccccc3n2)=N1 113294311 ZECIAWBAXVMXKI-CQSZACIVSA-N 254.333 3.426 0 50 CGAA NC[C@@H]1Cc2cccc(-c3cccc4[nH]ccc34)c2O1 67983396 UMHQQHPKJNZMNA-LBPRGKRZSA-N 264.328 3.097 0 50 CGAA COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 139772 XKHRVIACZOQQNZ-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro Cc1cccc(N2CCC(N(C)Cc3ncc[nH]3)CC2)c1C 65370322 ULVSEIJNWVBBOJ-UHFFFAOYSA-N 298.434 3.127 0 50 CGAA CN1CCC[C@@H](CSc2cccc(Cl)n2)C1 34523260 FURBUUJUFWMMOW-SNVBAGLBSA-N 256.802 3.169 0 50 CGAA Cc1nc(CN2CCC[C@@H]2c2nc(C(C)C)no2)cs1 77459247 GSOZNEAUBOXKEK-GFCCVEGCSA-N 292.408 3.295 0 50 CGAA Cc1ccc(CC[C@H](C)NC(=O)C[C@@H]2C=CCC2)o1 358944683 XZKDNPYGQYWMDW-GXTWGEPZSA-N 261.365 3.382 0 50 CGAA Cc1noc(CC2CCN(C/C=C/c3ccccc3)CC2)n1 215381970 PKWHNAKGDLPASW-VMPITWQZSA-N 297.402 3.346 0 50 CGAA O=C([C@H]1CCCCO1)N(Cc1ccc2[nH]ccc2c1)C1CC1 215461016 PUJSSMVFYVPKLF-QGZVFWFLSA-N 298.386 3.228 0 50 CGAA CCOC(=O)c1cc2sc(Br)cc2[nH]1 39411307 KXGSKTSSCQBDOA-UHFFFAOYSA-N 274.139 3.169 0 50 CGAA CCCCc1nc(Cl)c(CN(C)C2CCOCC2)[nH]1 216202270 GHZUZQGEADXKHX-UHFFFAOYSA-N 285.819 3.017 0 50 CGAA C[C@@H](Cn1ccnc1-c1ccncc1)N(C)c1ccccc1 77458268 HTJLIBIOVPHUCH-HNNXBMFYSA-N 292.386 3.470 0 50 CGAA Cc1ccc2cc(C(=O)N(C)Cc3cscn3)ccc2n1 130401441 SZCPIAWIUVJUDI-UHFFFAOYSA-N 297.383 3.272 0 50 CGAA Cn1c([C@H]2CCCN2Cc2cscn2)nc2ccccc21 215357718 GDMQQKDIAMFULL-OAHLLOKOSA-N 298.415 3.367 0 50 CGAA COc1c(F)cc(NC(=O)c2cc(C(C)C)[nH]n2)cc1F 132102277 BTOOSLBHXGMGOE-UHFFFAOYSA-N 295.289 3.072 0 50 CGAA Nc1ccccc1NC(=O)[C@H]1C[C@]12CCc1ccccc12 178375050 CHEPSBKTQSFZRL-KDOFPFPSSA-N 278.355 3.111 0 50 CGAA CCC(C)(C)NC(=O)N(CCN(C)C)Cc1ccsc1 426621734 NUWPDRFRYQFZJB-UHFFFAOYSA-N 297.468 3.010 0 50 CGAA O=C1CCCCN1Cc1ccc(C(F)(F)F)c(F)c1 95515228 WJRDGWOPTNWFLX-UHFFFAOYSA-N 275.245 3.357 0 50 CGAA COc1cccc([C@H]2CCN(Cc3ccncc3)C2)c1OC 97743215 VDXSSQKZBZVWCW-HNNXBMFYSA-N 298.386 3.088 0 50 CGAA CCOC(=O)[C@@H](c1ccc(C)cc1)N1CCCCC1 95696050 WPUKJZPDVFFLDG-OAHLLOKOSA-N 261.365 3.085 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccccc2N)C1 95831080 LEYKQHVRXBPFQR-GFCCVEGCSA-N 292.379 3.047 0 50 CGAA CC(C)Cc1cc(CNC(=O)c2ccc3c(c2)CCC3)on1 821483302 ARGIOZGVBBYTEJ-UHFFFAOYSA-N 298.386 3.292 0 50 CGAA CC(C)(C)c1noc(=O)n1Cc1cccc2ccccc12 1875391335 LUZYAIKPELEBNT-UHFFFAOYSA-N 282.343 3.335 0 50 CGAA O=C(Nc1cccc(Oc2ccccc2)n1)[C@@H]1CCCCO1 889469163 BAKMVLLFOMPOLH-AWEZNQCLSA-N 298.342 3.382 0 50 CGAA COC(=O)c1cc(-c2ccccc2)nn1Cc1ccccc1 44672044 BBQRKYLBNQCOBD-UHFFFAOYSA-N 292.338 3.385 0 50 CGAA in-vitro O[C@H](c1ccccc1)C1CCN(CC[C@@H]2CCCO2)CC1 170088113 GGCOLRVNUCERRM-ZWKOTPCHSA-N 289.419 3.001 0 50 CGAA Cc1ccc(NC(=O)CCC(=O)c2cccnc2)c(F)c1 170595743 MUPNNVIISNCKIX-UHFFFAOYSA-N 286.306 3.131 0 50 CGAA CC[C@H]1CCC[C@H](NS(=O)(=O)CCC(C)(C)C)C1 170637315 ZRIYEVHBEQEMPV-STQMWFEESA-N 275.458 3.311 0 50 CGAA CN(Cc1ccc(Oc2ccccc2)o1)C[C@H](O)C1CC1 585084568 ACOHTKYGRUKSJS-INIZCTEOSA-N 287.359 3.275 0 50 CGAA Cc1cc(C(F)(F)F)ccc1CNCc1ncc[nH]1 188915905 WUAYGCRAPFLMHZ-UHFFFAOYSA-N 269.270 3.027 0 50 CGAA CCc1cccc(OCCN2CCC[C@@H](c3ccn[nH]3)C2)c1 193993298 SWNCFSOBGKLSTI-MRXNPFEDSA-N 299.418 3.231 0 50 CGAA C[C@H](NC[C@]1(O)CCC[C@H]1C)c1cc2cnccc2o1 668196420 LYRZZLZYDKTUIZ-BFQNTYOBSA-N 274.364 3.030 0 50 CGAA Cc1noc([C@@H]2CCCN([C@H](C)c3ccccc3)C2)n1 249753485 FLUOIMYXPSUFKP-IUODEOHRSA-N 271.364 3.319 0 50 CGAA COc1ccc(OC)c(-c2cnc(C(C)(C)C)[nH]2)c1 1506398362 PIIUTOVQROEDMA-UHFFFAOYSA-N 260.337 3.391 0 50 CGAA Cc1c(Cl)cccc1I 396910 OEHHXVIJMCMYGM-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro Cc1ncsc1CN(C)[C@@H]1C[C@@H]2C[C@H](N(C)C)C[C@@H]2C1 1704297598 UHTOVZUAJWDBCZ-NMWPEEMBSA-N 293.480 3.002 0 50 CGAA O[C@@H]1CCC[C@]12CCCN(Cc1cccc(F)c1F)C2 1704338501 DNPKRKOAMXDMST-GDBMZVCRSA-N 281.346 3.092 0 50 CGAA Cc1cc(N2CCC[C@@H]2CCc2ccccn2)nc(C)n1 1615614902 KMQUFNDXZZLYAW-MRXNPFEDSA-N 282.391 3.090 0 50 CGAA c1csc(CN(Cc2ccsc2)C2CC2)n1 216319992 ZFYRWBYQZYRWEQ-UHFFFAOYSA-N 250.392 3.369 0 50 CGAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C)C1 11817328 KRKADJQTSGWDFN-JGZYNSJSSA-N 287.403 3.365 0 50 CGAA O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O 12358629 YVJPMMYYRNHJAU-UHFFFAOYSA-N 287.231 3.414 0 50 CGAA CCOc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1 13746856 UTRXGRSHSAJMKF-UHFFFAOYSA-N 290.750 3.315 0 50 CGAA CC(C)COc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 16604392 YHFDDFHPRRUNFH-BBRMVZONSA-N 291.391 3.019 0 50 CGAA COc1cccc(F)c1-c1nccn1[C@@H]1C[C@@H]2CC[C@H]1O2 1875240836 HLDUIQBASTWPTH-CYZMBNFOSA-N 288.322 3.190 0 50 CGAA COc1ccccc1[C@H](C)CC(=O)N[C@@H]1CS[C@@H](C)C1 408521421 TUCBVFNASKQUBF-AGIUHOORSA-N 293.432 3.199 0 50 CGAA COc1ccccc1-c1c(C)nn2c(C)cc(C)nc12 2489440 KFWYEWOMDIBCLT-UHFFFAOYSA-N 267.332 3.330 0 50 CGAA C[C@H](NCc1ccc(F)cc1)[C@@H](O)c1ccccc1 20419050 CEIMNJLAYFXAQO-BLLLJJGKSA-N 259.324 3.037 0 50 CGAA c1ccc2c(NC3CC4(CCOCC4)C3)ncnc2c1 1857527545 JVGJJZPHGUIHMK-UHFFFAOYSA-N 269.348 3.001 0 50 CGAA CCc1ccc(-c2cc(CN3CCCC3=O)on2)cc1 901389584 XMZKRCLZSUKAQZ-UHFFFAOYSA-N 270.332 3.026 0 50 CGAA O=C(c1csc2ccccc12)N1CCC[C@H]1C1(O)CC1 1772811472 UMYZIABGIOUZTB-AWEZNQCLSA-N 287.384 3.031 0 50 CGAA COc1ccc(CC[C@@H](C)NCc2ccco2)cc1 23283532 RYSCDVYACDVDPI-CYBMUJFWSA-N 259.349 3.399 0 50 CGAA O=C(NC1CCCCCC1)c1nc(-c2cccs2)no1 1426603 BNUFXYMHWQWYEK-UHFFFAOYSA-N 291.376 3.251 0 50 CGAA Cc1nc(-c2nnc3n2CC[C@H](C(C)(C)C)CC3)co1 2100473199 GBNNAGUQAMURFM-LLVKDONJSA-N 274.368 3.240 0 50 CGAA c1ccc2[nH]c(=Nc3cnn(C4CCCC4)c3)ncc2c1 2325761834 YVMHFXWGYAOXAB-UHFFFAOYSA-N 279.347 3.107 0 50 CGAA CCOC(=O)c1csc(-c2ccc(F)cc2F)n1 120851 QZWCWKKYIGCUOG-UHFFFAOYSA-N 269.272 3.265 0 50 CGAA CCC(=O)Nc1c(C)cc(Br)cc1C 401981 MVVWBXKAVKJWIU-UHFFFAOYSA-N 256.143 3.414 0 50 CGAA Cc1cccc(OCc2nc(-c3ccccn3)no2)c1 443233 GPDHRKDBXFEJNF-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2ccccc2)n1 619086 YJUPOUJZZZOVAZ-LBPRGKRZSA-N 287.388 3.213 0 50 CGAA Cc1cccc(NC(=O)c2cc3ccccc3o2)n1 1185747 PKMXXCWRVSYGRR-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA CC(C)(C)C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1 4843063 YQBLXPRQDZPULG-UHFFFAOYSA-N 294.358 3.405 0 50 CGAA COc1ccc([C@@H](C)NC(=O)CC(C)(C)C)cc1OC 6727059 YARBBAJOYBWTPY-LLVKDONJSA-N 279.380 3.317 0 50 CGAA CCOCCOc1ccccc1C(=O)Nc1ccccc1 7896129 BOZQLVAASMYIJI-UHFFFAOYSA-N 285.343 3.354 0 50 CGAA C[C@@H](NCCCCC(C)(C)C)C(C)(C)n1cncn1 225407917 IEQPNPHOGRDUJU-CYBMUJFWSA-N 266.433 3.208 0 50 CGAA CC(C)c1ccc(NC(=O)N2C[C@H](O)CC[C@H]2C)cc1 421033541 JAORLUNHVGVELN-IUODEOHRSA-N 276.380 3.187 0 50 CGAA COc1ccccc1Oc1ccc(C(=O)O)cc1F 20080781 YEYAFSZLDCJCIQ-UHFFFAOYSA-N 262.236 3.325 0 50 CGAA Fc1ccc2nc(C(F)(F)F)nc(Cl)c2c1 26894563 RZFQDYUIRJKGOA-UHFFFAOYSA-N 250.582 3.441 0 50 CGAA CCOP(=O)(Cc1ccc(OC)c(OC)c1)OCC 5859485 QKPSYROBCCDFGW-UHFFFAOYSA-N 288.280 3.470 0 50 CGAA c1ccc(N[C@H]2CCN([C@H]3C[C@H]4CC[C@H]3C4)C2)cc1 230140745 JGNYJJLJHIVNAQ-OTRWWLKZSA-N 256.393 3.361 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N[C@H]2CCC[C@H]2C)s1 252679669 PVGDRTXHPWJHEW-XEZLXBQYSA-N 263.406 3.465 0 50 CGAA CC(C)O[C@@H](C)c1nn2c(C3CCCC3)nnc2s1 71750132 GDNYGLCTKGMJMT-VIFPVBQESA-N 280.397 3.329 0 50 CGAA CC(C)(C)OC(=O)N1CC(Sc2ccc(C=O)cc2)C1 217048748 NBRJJCWDLDDTPZ-UHFFFAOYSA-N 293.388 3.211 0 50 CGAA O=C([C@@H]1CC=CCC1)N1CCC[C@H]1C[C@H](O)c1ccccc1 242346960 ZKPPRGJAAVKZFF-SQNIBIBYSA-N 299.414 3.457 0 50 CGAA Cn1cc(C(=O)N[C@H]2COC3(CCCC3)C2)c2ccccc21 220210965 DYOMMUXLOZCOHT-CYBMUJFWSA-N 298.386 3.010 0 50 CGAA Cc1nonc1CN1C[C@@H](c2ccccc2)C(C)(C)C1 426486138 LJVUHPZOCHFMGC-AWEZNQCLSA-N 271.364 3.004 0 50 CGAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C[C@H]1c1ccccc1 49581912 YOQSWKMNZBOUGT-STQMWFEESA-N 291.347 3.069 0 50 CGAA COc1ccc(F)cc1-c1ccc2nc([C@H](C)O)[nH]c2c1 426490402 FIQOUKIAFFDRSZ-VIFPVBQESA-N 286.306 3.431 0 50 CGAA Cc1noc([C@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2)n1 96165875 HRJUDBDKVWBVLK-ZDUSSCGKSA-N 285.347 3.022 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCC(=O)c2ccccc21 95931195 ZVVMFFDPVWHINW-LBPRGKRZSA-N 261.321 3.229 0 50 CGAA COC(C)(C)CCNc1nc(C)ncc1C(C)C 824250307 URIOTAXMOWWHTE-UHFFFAOYSA-N 251.374 3.135 0 50 CGAA CC[C@H](c1cc(C)ccn1)n1cnc2ccc(C)cc2c1=O 584890277 NHHDHDHLVJTMHP-QGZVFWFLSA-N 293.370 3.408 0 50 CGAA Cc1ccnc([C@@H](C)Nc2cc(Br)ccn2)n1 1875286935 NXDLUBGRYLJJMK-SECBINFHSA-N 293.168 3.116 0 50 CGAA O=C([C@H]1CCC2(CC2)C1)N1CC[C@@H](c2ccc(F)nc2)C1 1875311694 KENPGUMSQOSRAO-GXTWGEPZSA-N 288.366 3.117 0 50 CGAA CCc1nc(C)c([C@@H](C)N(C)Cc2cccnc2N)s1 952963338 HEHVRGCBETXJFE-LLVKDONJSA-N 290.436 3.184 0 50 CGAA Cc1cc(-n2ccnc2)ccc1CN1C[C@@H](C)OC(C)(C)C1 191963211 FESXXGANYOTDMQ-OAHLLOKOSA-N 299.418 3.180 0 50 CGAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H]1C(F)(F)F 646284309 ZJDUGCZNBZWLND-SECBINFHSA-N 297.198 3.482 0 50 CGAA CC1(C)Cc2cc(-c3ccoc3C(=O)O)ccc2O1 566494551 NZVQHQXDHQHHLA-UHFFFAOYSA-N 258.273 3.358 0 50 CGAA CCc1onc(C)c1CNc1nn(CC)cc1Cl 902649477 MXQBPFMLKYNGHN-UHFFFAOYSA-N 268.748 3.027 0 50 CGAA CCC[C@@H](N[C@H](C)c1nccn1C)c1ccccn1 678768628 DSFGMZCVOBJYGN-TZMCWYRMSA-N 258.369 3.007 0 50 CGAA O=C(c1ccc(Cl)cc1)N1CCC(c2cnco2)CC1 1615545604 BNEFQLRBBGGMHA-UHFFFAOYSA-N 290.750 3.348 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1 13746764 FHORGYCXVBVRLZ-SNVBAGLBSA-N 258.321 3.091 0 50 CGAA CCN(CC)CCN(C)[C@@H](C)CCc1ccccc1 19636946 UVPMHKWYOHYMCI-INIZCTEOSA-N 262.441 3.281 0 50 CGAA CC(C)=CCC[C@H](C)NC[C@H]1CCCN(C(=O)C2CC2)C1 19742856 FFIUTWVRDQDEDC-JKSUJKDBSA-N 292.467 3.360 0 50 CGAA Cc1ccc2c(CO)cn(C(=O)OC(C)(C)C)c2c1 2563732 YCSDACNYFYHMLH-UHFFFAOYSA-N 261.321 3.225 0 50 CGAA in-vitro COC(=O)c1sccc1NC(=O)CCc1ccccc1 433100 HILSCEQGPHLVGN-UHFFFAOYSA-N 289.356 3.106 0 50 CGAA Cc1cc(OC[C@H](O)CN2CCCCC2)cc(C)c1Cl 445350 VYVWSDHIUJUMEQ-CQSZACIVSA-N 297.826 3.182 0 50 CGAA Clc1ccc(Cl)c(OCCCN2CCOCC2)c1 22064601 DEIAQIILJJUSOO-UHFFFAOYSA-N 290.190 3.095 0 50 CGAA O=C(Nc1ccc(O)c(Cl)c1)c1ccc(O)cc1F 182880670 AIPJWJBMUALBOI-UHFFFAOYSA-N 281.670 3.143 0 50 CGAA O=C(O)Cc1ccc(CN2CCC3(CCCC3)C2)cc1 312250416 CGBJSCWTKKRCBC-UHFFFAOYSA-N 273.376 3.080 0 50 CGAA Cc1nc2ccccc2n1C(=O)c1ccccc1F 293520 UFGWQZPRNDHKTK-UHFFFAOYSA-N 254.264 3.172 0 50 CGAA CCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O 302068 UXNPREOAQGSYKG-UHFFFAOYSA-N 274.291 3.225 0 50 CGAA Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)n1 372204 WXYUWARRCHMHDZ-UHFFFAOYSA-N 278.714 3.364 0 50 CGAA COc1cc(SC)ccc1C(=O)NCc1ccccc1 372692 CAHZKFZAFCIICT-UHFFFAOYSA-N 287.384 3.347 0 50 CGAA biogenic O=C(Nc1cccc(Cl)c1)OCc1cccnc1 398598 FSQVPYCYDLWQNV-UHFFFAOYSA-N 262.696 3.484 0 50 CGAA COc1ccc(OC(=O)[C@@H](C)Oc2ccccc2F)cc1 460978 BURZPENYDFRWAP-LLVKDONJSA-N 290.290 3.207 0 50 CGAA CC(C)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 1284138 WLNVNBGSAWHSKE-UHFFFAOYSA-N 282.343 3.161 0 50 CGAA COc1cccc(NC(=O)c2ccc(C)c(NC(C)=O)c2)c1 6703273 FIONPAFJFANDCD-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA CC(C)n1cnnc1[C@H]1CCCN(CCc2ccccc2)C1 118859605 VRPDZTNZVPLBDU-KRWDZBQOSA-N 298.434 3.281 0 50 CGAA CC(C)(C)CC(C)(C)NC(=O)c1ccc2c(c1)OCO2 9426416 OUVHVTFQGIVZFM-UHFFFAOYSA-N 277.364 3.360 0 50 CGAA Cc1ccc(-c2nn3c(O)c(C)c(C)nc3c2C)cc1 100583661 ZQEDGFHJFLOQKR-UHFFFAOYSA-N 267.332 3.336 0 50 CGAA Cc1ccc(-c2nccn2CCn2ccnc2)c(C)c1F 67856639 ZGUOAUJAIFFKPS-UHFFFAOYSA-N 284.338 3.203 0 50 CGAA CC[C@H]1c2cccn2CCN1C(=O)c1sc(C)nc1C 20537256 RYGATDTXBQXKHX-LBPRGKRZSA-N 289.404 3.169 0 50 CGAA CO[C@@H](C)c1cccc(-c2nc(C)cc(C)c2C(N)=O)c1 32507842 XPSVTDPBOFRGAA-LBPRGKRZSA-N 284.359 3.172 0 50 CGAA CCc1cc(C)c(C(=O)NCc2nc3ccccc3o2)o1 354758854 SCQFKTHEPFJVOV-UHFFFAOYSA-N 284.315 3.222 0 50 CGAA CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1 897120 KQXKVJAGOJTNJS-OAHLLOKOSA-N 291.435 3.472 0 50 CGAA biogenic,in-man CCCCCOc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 2191973 ABQKBYVHOVAZNP-UONOGXRCSA-N 295.404 3.044 0 50 CGAA COc1ccc(-c2nc(C)c(C)cc2C(N)=O)cc1Cl 215725075 CMEXZXIVOOXXLZ-UHFFFAOYSA-N 290.750 3.126 0 50 CGAA Cc1noc(-c2cccc(NC(=O)Cc3ccccc3)c2)n1 33012792 VIQQTXPWEJRJJY-UHFFFAOYSA-N 293.326 3.226 0 50 CGAA Cc1cnc(Cn2ccnc2-c2sccc2C)cn1 71747078 UMRIFFABDZZOGB-UHFFFAOYSA-N 270.361 3.067 0 50 CGAA Fc1ccccc1C1(NC2CCC3(CC2)OCCO3)CC1 157322550 IRIXIFUYQLYBQO-UHFFFAOYSA-N 291.366 3.090 0 50 CGAA Cc1cccc(N2CCC(Cc3cccnc3)CC2)n1 335812966 PDEJRNGJNDNDPO-UHFFFAOYSA-N 267.376 3.244 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H]2CCc3ccccc3C2)no1 82087752 SSXHRYRTIBALCY-CQSZACIVSA-N 284.359 3.085 0 50 CGAA C[C@@H]1CCCC[C@@H]1N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 245311015 LMCXPADWPZPEKG-SPOLIRPYSA-N 288.479 3.395 0 50 CGAA Fc1cccc(OCc2nc([C@@H]3CC34CCC4)n[nH]2)c1 826620472 RYTBBJLLTYOMLS-LBPRGKRZSA-N 273.311 3.180 0 50 CGAA COC[C@@H](C)NCCc1c(C)[nH]c2ccc(Cl)cc12 584892623 MAMBQTTVNKAVPW-SNVBAGLBSA-N 280.799 3.297 0 50 CGAA CC(C)(C)c1ccc(-n2ncnc2[C@@H]2CCCO2)cc1 584894739 FMBYZGBFBHUFQT-AWEZNQCLSA-N 271.364 3.416 0 50 CGAA Fc1ccc([C@@H]2CCN(C3CSCCSC3)C2)cc1 670455930 WWCCNPWBNCFTKM-CYBMUJFWSA-N 297.464 3.464 0 50 CGAA NC(=S)Nc1ccc(OCc2ccc(F)cc2)cc1 675010885 ZSKTWLGYQAEGNR-UHFFFAOYSA-N 276.336 3.060 0 50 CGAA CC(C)c1nc(CN2CCO[C@@H](c3ccccc3)C2)co1 670454446 VKIFWUOGDJMLIJ-MRXNPFEDSA-N 286.375 3.372 0 50 CGAA OC[C@@H]1CCC[C@@H]1N[C@@H]1CCSc2ccc(F)cc21 685939663 BASBTHJSDCVHTO-LEWSCRJBSA-N 281.396 3.113 0 50 CGAA Cc1cc(C)n2nc(SCc3ccsc3)nc2n1 408522462 JLULBKGHRDGTKY-UHFFFAOYSA-N 276.390 3.095 0 50 CGAA CCOC(=O)c1ccc(OCc2ccccc2)nc1C 169805658 GPJFWPIQZLZLDH-UHFFFAOYSA-N 271.316 3.146 0 50 CGAA in-vitro CN(C)[C@@H](c1ccccc1)c1nc(-c2ccsc2)no1 170615932 FZFLOKVTDGZJAQ-ZDUSSCGKSA-N 285.372 3.449 0 50 CGAA C[C@H](NC[C@@]1(O)CCC[C@@H]1C)c1cc2cnccc2o1 668196421 LYRZZLZYDKTUIZ-MKBNYLNASA-N 274.364 3.030 0 50 CGAA CN(CC[C@H]1CCOC1)Cc1cccc2cnccc12 1506422541 QDIGFJRKTWEXLL-AWEZNQCLSA-N 270.376 3.093 0 50 CGAA CCCCN(Cc1cccnc1)Cc1[nH]cc(C)c(=O)c1C 1529141452 CNIWTDCGBGBTDC-UHFFFAOYSA-N 299.418 3.189 0 50 CGAA C[C@@H](O)CCCN[C@H](C)C1(c2ccccc2)CCC1 1616035951 JYBIIDSPXNVJIN-HUUCEWRRSA-N 261.409 3.247 0 50 CGAA c1ccc(-c2noc([C@@H]3COc4ccccc4O3)n2)cc1 12274836 NRUOOAXZJQZJRZ-AWEZNQCLSA-N 280.283 3.249 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1 12380836 MGOBNXCZEZPOIP-VIFPVBQESA-N 294.713 3.280 0 50 CGAA Cc1nc(-c2ccc3c(c2)CN(C)C3=O)c(C)s1 1875248541 WTOVCGQPSXLSLZ-UHFFFAOYSA-N 258.346 3.013 0 50 CGAA O=C(O)Cc1cccc(-c2ccc3ccnc(O)c3c2)c1 1875245127 LCOHTASXVKIVCV-UHFFFAOYSA-N 279.295 3.235 0 50 CGAA O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccccc1Cl 575443661 XRCUSZAJAUPOQL-LBPRGKRZSA-N 285.730 3.387 0 50 CGAA COc1ccc(-c2ccc3c(c2)COC3=O)cc1C 1240863906 BJPSITVUWUKWNJ-UHFFFAOYSA-N 254.285 3.341 0 50 CGAA Cc1ccc(N(C)Cc2noc(C)c2C(=O)O)cc1Cl 846245931 LPIVPGWDXOXNMR-UHFFFAOYSA-N 294.738 3.279 0 50 CGAA CC(C)c1nnc(COc2cccc3cccnc23)o1 131258981 NJVULZXKVSJXTK-UHFFFAOYSA-N 269.304 3.320 0 50 CGAA CSCCCN1CCC(c2ccncc2)CC1 191662305 QHEPUZKEDBDABZ-UHFFFAOYSA-N 250.411 3.014 0 50 CGAA CCc1ccc2occ(C(=O)NCc3ccncc3)c2c1 225491043 MWGUOCUIXHDOHI-UHFFFAOYSA-N 280.327 3.320 0 50 CGAA CCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2 118404 DYVDQGLFDNHFGD-QMMMGPOBSA-N 281.377 3.008 0 50 CGAA Cc1cc2nc(-c3cc(N)ccc3O)oc2cc1C 154722 JONUVAAJQWPMGU-UHFFFAOYSA-N 254.289 3.399 0 50 CGAA Cc1ccccc1CNCc1ccc2c(c1)OCO2 267284 MQTJXAAFBZGISI-UHFFFAOYSA-N 255.317 3.014 0 50 CGAA CC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 302913 SYSPJRXQKDPCEF-UHFFFAOYSA-N 279.299 3.362 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)[C@@H]1C[C@@H]1c1ccccc1 368926 XSIZKMVNFSTJAG-CHWSQXEVSA-N 277.327 3.305 0 50 CGAA O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)OCO2 475662 CDCXILHTHFPWAX-UHFFFAOYSA-N 293.681 3.460 0 50 CGAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1 2744689 NNMVUVLAPKARDR-JTQLQIEISA-N 260.120 3.111 0 50 CGAA CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1 2834376 JKJWBOPYSQRBGB-UHFFFAOYSA-N 287.359 3.198 0 50 CGAA O=[S@](Cc1ccccc1Cl)c1nc(Cl)ns1 4290524 KPGSZILDEXHEOK-INIZCTEOSA-N 293.200 3.153 0 50 CGAA O[C@H]1CCc2ccc(cc2)CCc2ccc(cc2)C1 4530695 KACDWIVWNBSLIX-SFHVURJKSA-N 252.357 3.321 0 50 CGAA CCC(=O)Nc1ccc(C(=O)NCc2ccc(C)cc2)cc1 4740600 IGJBKHCTWBTDAX-UHFFFAOYSA-N 296.370 3.274 0 50 CGAA CC1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1 6725547 LQUFPFHNYCTHTO-UHFFFAOYSA-N 276.336 3.116 0 50 CGAA Cc1[nH]c(NCc2ccccc2)nc(=O)c1CCC(C)C 8763108 QORUALHRADGLHA-UHFFFAOYSA-N 285.391 3.279 0 50 CGAA CC1=CC[C@@H]2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]2C1 100431710 DCRQSHADRNZBTM-QEJZJMRPSA-N 269.344 3.089 0 50 CGAA aggregator C[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1 24613351 FLXXKTXGQLTHKI-ZDUSSCGKSA-N 297.354 3.225 0 50 CGAA Cc1cc(NC[C@H](O)C2CCCCC2)nc(C2CC2)n1 116260830 HUOJAOMMKMHJPW-AWEZNQCLSA-N 275.396 3.016 0 50 CGAA Cc1cc(CN2CCC[C@H](CC(F)(F)F)C2)on1 420949281 OQKPEYRGLOQFMS-SNVBAGLBSA-N 262.275 3.147 0 50 CGAA NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1 59126886 WJIGGYYSZBWCGC-MRXNPFEDSA-N 263.381 3.028 0 50 CGAA investigational COc1ccc(OC[C@@H](C)NC(=O)c2ccccc2C)cc1 10542485 RXPRVCGYQZEADO-CQSZACIVSA-N 299.370 3.201 0 50 CGAA COc1ccc(CN2C[C@H](C)O[C@@H](C)C2)c2ccccc12 23281458 GCANELQTSDSUOB-KBPBESRZSA-N 285.387 3.458 0 50 CGAA NC[C@H]1Cc2cccc(-c3cncc4ccccc34)c2O1 67948100 HWZJSSNYKGBZAZ-CQSZACIVSA-N 276.339 3.164 0 50 CGAA Cc1cc(-c2cc[nH]n2)ccc1NC(=O)c1cccnc1 20110021 LSNMIXVGBBWVRU-UHFFFAOYSA-N 278.315 3.032 0 50 CGAA COc1ccccc1N[N+](=O)c1ccccc1OC 409415858 OAUCALIGGIXUPY-UHFFFAOYSA-N 259.285 3.141 0 50 CGAA CCOC(=O)[C@@H](CC)Oc1cccc(Br)c1 6603645 UNEMWIUKKBPHEB-LLVKDONJSA-N 287.153 3.170 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3ccn(C)c3)cc2)c1C 360946762 VPFLBOCUYDYDKM-UHFFFAOYSA-N 294.358 3.080 0 50 CGAA C[C@@H]1Cc2cc(-c3nccn3-c3cccnc3)ccc2O1 72163245 FHUGDWRFMXCYPM-GFCCVEGCSA-N 277.327 3.258 0 50 CGAA CC1(C)[C@H]2CCCC[C@H]2[C@H]1NC[C@H]1CCc2nccn2C1 328646932 SWVSWNRLIPXDAG-PNBKFKSVSA-N 287.451 3.250 0 50 CGAA c1ccc(COC2CCN(Cc3ccco3)CC2)cc1 72158713 DCFWDURAAKSHHN-UHFFFAOYSA-N 271.360 3.461 0 50 CGAA Fc1ccc2oc(N3Cc4ccccc4CO3)nc2c1 242339357 ZHEKBMMDYOGTJE-UHFFFAOYSA-N 270.263 3.419 0 50 CGAA Cc1cc(C(=O)N2CCSCC2)c2cccc(C)c2n1 72419798 PGJWSCNGKAKTSO-UHFFFAOYSA-N 286.400 3.041 0 50 CGAA CCOc1ccc(C(=O)NCc2ccccn2)cc1Cl 72441725 QJXVYMGYPWHVIT-UHFFFAOYSA-N 290.750 3.064 0 50 CGAA CCCO[C@H]1CCCN(C(=O)c2ccc(CSC)o2)C1 221160533 ZKAPJDJQYSXTDZ-LBPRGKRZSA-N 297.420 3.174 0 50 CGAA O=C(c1cccc(C(F)F)c1)N1CCOC2(CCC2)C1 179434635 OUIFERPPTMMMQL-UHFFFAOYSA-N 281.302 3.019 0 50 CGAA O=C(CCc1nc2ccccc2[nH]1)N1C[C@H]2CCCC[C@@H]2C1 178344949 PHHSMQOECUBQHH-ZIAGYGMSSA-N 297.402 3.144 0 50 CGAA CC(=O)c1cnc2cc(Br)ccc2c1 143853862 LYQOPNMWQZTJHA-UHFFFAOYSA-N 250.095 3.200 0 50 CGAA C[C@H](Cc1cnccn1)N(C)C/C=C/c1ccc(F)cc1 97244099 TYGFHYBCNGRVBN-RDFMZFSFSA-N 285.366 3.192 0 50 CGAA CCn1nccc1CNc1c(F)cccc1N1CCCC1 180986757 GFFILUBYESJBCN-UHFFFAOYSA-N 288.370 3.254 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(O)c2)C1 95802939 OREMPYMNOPZBEM-GFCCVEGCSA-N 263.337 3.117 0 50 CGAA COC[C@@H](NCC=C(C)C)c1ccc(F)c(F)c1 181445487 DZDIYFLIGHIJDO-CQSZACIVSA-N 255.308 3.208 0 50 CGAA CC(C)[C@@]1(c2ccccc2)NC(=S)N(c2ccccc2)N1 334161122 UGOONVCTVKRIGO-QGZVFWFLSA-N 297.427 3.395 0 50 CGAA Cc1cc(C)c2c(N[C@H]3COC4(CCCC4)C3)ncnc2n1 95388540 RKCRMYOLRSYNBN-CYBMUJFWSA-N 298.390 3.155 0 50 CGAA CC(C)c1cc(CN(C)CCC[C@H]2CCCO2)on1 244673653 HTHUBFURXSSOTN-ZDUSSCGKSA-N 266.385 3.189 0 50 CGAA CCn1cnc(-c2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)c1 1875385668 YPVATSVWYJFMFR-IIBYNOLFSA-N 297.402 3.043 0 50 CGAA Cc1cc(CO)cc(C)c1CNc1nc(C(C)C)ns1 895743488 YLFRTRCBPFNBHP-UHFFFAOYSA-N 291.420 3.383 0 50 CGAA Clc1ccccc1CN1CCN(Cc2ccco2)CC1 19781575 IZQPPBUMCXOCEL-UHFFFAOYSA-N 290.794 3.251 0 50 CGAA Cc1nnc(S[C@@H](C)c2noc(-c3ccccc3)n2)[nH]1 170615481 GOZQQRBKCLFQDY-QMMMGPOBSA-N 287.348 3.016 0 50 CGAA FC(F)c1nnc(NCc2ccccc2Cl)o1 170605204 YGGFZKWBPCXTAX-UHFFFAOYSA-N 259.643 3.273 0 50 CGAA CN(c1ncnc2c1ncn2C)[C@H]1CCC[C@H]1C(C)(C)C 642300766 NYYXPSYNCYQSLN-NEPJUHHUSA-N 287.411 3.014 0 50 CGAA Cc1noc2ncnc(NC[C@H]3CCc4ccccc43)c12 192453142 GOOHVZRWUJKSSB-GFCCVEGCSA-N 280.331 3.068 0 50 CGAA c1ccc([C@@H]2CCCN2CCSc2ccncc2)nc1 585133620 NRUNNCXDFDQFRP-INIZCTEOSA-N 285.416 3.406 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@@H](C)Cc2ccccc2)cc1 215170 QRSXJWFJZOGNPC-VOMSXAGXSA-N 295.382 3.456 0 50 CGAA FC1(F)CCC(n2ccnc2-c2cnc[nH]2)CC1 1875249672 OQHUWNUBGIJSLN-UHFFFAOYSA-N 252.268 3.024 0 50 CGAA Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 165510 YNQOGGRDSJWRMW-UHFFFAOYSA-N 259.149 3.229 0 50 CGAA in-vitro C[C@H]1CN(C(=O)CSc2ccc(Cl)cc2)C[C@@H](C)O1 16579240 UYKIZJFVBMDDTF-PHIMTYICSA-N 299.823 3.068 0 50 CGAA CCn1c(=N)n(CCOc2ccccc2)c2ccccc21 19733331 UBLGXARNLUJVJS-UHFFFAOYSA-N 281.359 3.021 0 50 CGAA Cc1nc2cc(-c3cccc(C(=O)N(C)C)n3)ccc2s1 1875250094 XGGDJDXTIHOMAR-UHFFFAOYSA-N 297.383 3.369 0 50 CGAA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1 2389152 UDUKZORPLJUWTF-NSHDSACASA-N 299.754 3.381 0 50 CGAA in-vitro Cc1ccc(C)c(CC(=O)N2CCCC[C@@H]2c2cn[nH]c2)c1 113892375 CUEMTHFCVPYSPC-QGZVFWFLSA-N 297.402 3.323 0 50 CGAA CC(C)C[C@H](C)NC(=O)c1csc(-c2ccccn2)n1 122269346 NGYYZQZEZWSGJI-NSHDSACASA-N 289.404 3.370 0 50 CGAA Brc1ccc(OCc2ccccc2)nc1 12359433 LXKTVNFZAFTUNZ-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro CCc1ccc([C@H](C)NC(=O)c2ccccn2)cc1 303157 AFANPTFKIOASHQ-LBPRGKRZSA-N 254.333 3.135 0 50 CGAA COC(=O)c1c(C(F)(F)F)cc(C(F)(F)F)nc1C 2332806077 BHWPIOUKPVFRFF-UHFFFAOYSA-N 287.159 3.214 0 50 CGAA CN(C)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1 2325874643 VNBNJABEDFXBMT-UHFFFAOYSA-N 289.282 3.170 0 50 CGAA Cc1cccc(C)c1NC(=O)CSc1ccccn1 124949 DPNQTQVBJAUIIM-UHFFFAOYSA-N 272.373 3.429 0 50 CGAA CCOC(=O)c1ccccc1C(=O)c1ccccc1 141650 CGWFVEFHQWJOKI-UHFFFAOYSA-N 254.285 3.094 0 50 CGAA COc1cc(C=O)ccc1OC(=O)c1ccc(C)cc1 455088 MDUFVXINTRRBON-UHFFFAOYSA-N 270.284 3.035 0 50 CGAA Nc1nc(Nc2cccc(F)c2)nc2ccccc12 572963 GMSVPBCCVMQLIL-UHFFFAOYSA-N 254.268 3.095 0 50 CGAA Cc1nnc(NC(=O)c2csc3c2CCCC3)s1 621678 AFMVEMRZVUFJST-UHFFFAOYSA-N 279.390 3.039 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)cc1 892557 NHTBNCSLPSFDFZ-BLLLJJGKSA-N 283.327 3.162 0 50 CGAA Cc1cccc(C(=O)NCCCc2nc3ccccc3[nH]2)c1 2721565 CQKRUQAURGCMFT-UHFFFAOYSA-N 293.370 3.234 0 50 CGAA COc1ccccc1CC(=O)NCc1ccc(Cl)cc1 3479980 RVZAXVLNMRQOOT-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA Cc1nnc2sc(-c3ccc(Cl)c(Cl)c3)nn12 4487557 JGSROVMJFZIONF-UHFFFAOYSA-N 285.159 3.468 0 50 CGAA COc1ccc(C(=O)N[C@H](C)c2cccc(OC)c2)cc1 6725863 ZRKKHNZDIPVJBZ-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA C[C@@H](NC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2 6726015 BHLOPROBNGGGPU-LLVKDONJSA-N 290.363 3.108 0 50 CGAA Cc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)c2cc(F)ccc2n1 102258719 BVVRIGOLKARQDT-AAEUAGOBSA-N 284.334 3.307 0 50 CGAA C[C@@H](Sc1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101668377 XYJUEKGCWZFUHX-UKTARXLSSA-N 275.417 3.472 0 50 CGAA O=C(Cc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 103410528 AXEUOEWVRRCUHF-SGMGOOAPSA-N 263.768 3.187 0 50 CGAA CCC(=O)Nc1cc(C)c(C)cc1Br 10779091 SHNAZECVWGBUKL-UHFFFAOYSA-N 256.143 3.414 0 50 CGAA CCS[C@H]1CCC[C@@H]1NCCc1csc(C)n1 348479510 OUYAVRMXXGILGK-STQMWFEESA-N 270.467 3.258 0 50 CGAA ON1C(c2ccc(Cl)cc2)=NNc2ccccc21 25757971 ISXQTGNDSLNQTA-UHFFFAOYSA-N 259.696 3.323 0 50 CGAA C[C@@H](c1ccccc1)n1cnnc1CCc1ccccc1O 67879362 FAXSQAMQYDCFPT-AWEZNQCLSA-N 293.370 3.378 0 50 CGAA C[C@@H](c1nc2ccccc2n1C)[C@H](O)c1ccccc1 22033409 HMEZYABKIAKNDW-WBMJQRKESA-N 266.344 3.410 0 50 CGAA O=C(O)C[C@@H]1CCCN(c2nc3cc(Cl)ccc3o2)C1 34924878 DZFLGFKFCANZLM-VIFPVBQESA-N 294.738 3.172 0 50 CGAA COc1cc([C@H]2NCCc3c2[nH]c2ccccc32)ccc1O 189602 RTCKOLLOWGYZCT-QGZVFWFLSA-N 294.354 3.117 0 50 CGAA biogenic O=C(O)c1cccnc1SCCC(F)=C(F)F 170022 QXTRKVVFQXNLMU-UHFFFAOYSA-N 263.240 3.340 0 50 CGAA C[C@@H]1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1 2805433 GSECXWKRSCJZCW-MRVPVSSYSA-N 292.285 3.330 0 50 CGAA COCC[C@@H]1CCCN(Cc2c(OC)ccc(F)c2F)C1 216108694 MFSIPVLTBYUXMR-LBPRGKRZSA-N 299.361 3.222 0 50 CGAA Cc1nc(CN2CCCc3occc3C2)nc2ccccc12 367408532 VRXCGTRPYPBKOM-UHFFFAOYSA-N 293.370 3.480 0 50 CGAA CN(c1ncccc1Cl)C1Cc2ccccc2C1 443426797 LCKSFIGJOJCQET-UHFFFAOYSA-N 258.752 3.339 0 50 CGAA O=C(c1sccc1F)N1C[C@H]2CCC[C@@H](C2)C1 334426479 YWPDVWSWVMWVHR-UWVGGRQHSA-N 253.342 3.149 0 50 CGAA CC(C)NC(=O)Nc1ccccc1N1C[C@H]2CC[C@H]1C2 335740353 ODHSZYMYPFTTGR-STQMWFEESA-N 273.380 3.205 0 50 CGAA Cc1cccnc1CN1CCOC[C@@H]1c1ccc(F)cc1 336227837 DHHQLNKKGJKIFN-QGZVFWFLSA-N 286.350 3.103 0 50 CGAA Clc1nccc2c1CCN(Cc1ccccc1)C2 44136874 IUQVIIUHJIPKQK-UHFFFAOYSA-N 258.752 3.293 0 50 CGAA C[C@@H](NC(=O)N1CCC(F)(F)CC1)c1cccs1 426549900 JCVGBBYSUTXUKO-SECBINFHSA-N 274.336 3.250 0 50 CGAA CC(C)Cc1ccc(S(=O)(=O)NC(C)(C)C)s1 71606147 WIUWFYRLRHCXNP-UHFFFAOYSA-N 275.439 3.023 0 50 CGAA in-vitro CCCC[C@H](NCc1cccnc1N)c1cccnc1 952978096 XEICNTDRGJPABL-HNNXBMFYSA-N 270.380 3.080 0 50 CGAA c1cc2cc(-c3noc(CC4CCOCC4)n3)ccc2[nH]1 273730862 PBWLCANICOYFNB-UHFFFAOYSA-N 283.331 3.187 0 50 CGAA Cc1cc(C(=O)N[C@H]2CCCc3occc32)c(C)[nH]1 170605643 PSNWGHLCOZKLDY-ZDUSSCGKSA-N 258.321 3.032 0 50 CGAA Cc1cc(NC(=O)c2cc[nH]n2)ccc1Oc1ccncc1 193699074 QNBKTZZOQRADFY-UHFFFAOYSA-N 294.314 3.158 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC[C@H]1CC1CCCC1 654024330 PXEXYILNWIFQJK-HNNXBMFYSA-N 273.380 3.080 0 50 CGAA CC(C)C[C@H](CN)CC(=O)OCC[C@@H]1CC1(Cl)Cl 585090049 MRIOHRMUOUGIAD-WDEREUQCSA-N 296.238 3.125 0 50 CGAA CCc1nn(C)c(NC(=O)c2ccc(C)s2)c1CC 1529105052 VYNBSGDXYHOTMS-UHFFFAOYSA-N 277.393 3.167 0 50 CGAA CN(C)c1ncccc1-c1ccc(C(=O)C2CC2)cc1 1875244165 BPXMLTMELFHZOJ-UHFFFAOYSA-N 266.344 3.407 0 50 CGAA CCCC[C@@H]1CN(c2nccs2)C[C@H](C2CC2)O1 1529151814 FKHLTHQMXGEPDE-CHWSQXEVSA-N 266.410 3.317 0 50 CGAA CCN(C)c1ccnc(NCCCc2ccc(F)cc2)n1 1704342988 HOKIQGLMGYVDKP-UHFFFAOYSA-N 288.370 3.117 0 50 CGAA C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O 21991698 MEHHPFQKXOUFFV-BDXSIMOUSA-N 270.372 3.329 0 50 CGAA in-vitro COc1cc2nc(C=Cc3ncc[nH]3)sc2cc1OC 1857532192 WCBUBHAKVQLPOI-UHFFFAOYSA-N 287.344 3.207 0 50 CGAA CC(C)n1cc(-n2ccnc2-c2cncn2C(C)C)cn1 1857691090 ULDSXECMFXEJGG-UHFFFAOYSA-N 284.367 3.094 0 50 CGAA CC(C)(C)c1ccccc1OC[C@H](O)CN1CCCCC1 5049854 ZTNWSXRYBYWHTL-OAHLLOKOSA-N 291.435 3.210 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@@]2(CCCN(C)C2=O)C1 12387570 HBPRDZOYFQBUTM-XAVZPLJISA-N 298.430 3.034 0 50 CGAA CC(C)Cn1c(CNC(=O)c2ccco2)nc2ccccc21 12539720 QLQKMZKNUBNAOG-UHFFFAOYSA-N 297.358 3.215 0 50 CGAA CCn1nc(C)nc1-c1nc(-c2ccc(F)cc2)[nH]c1C 1857732270 KBFNDKMUQAJQDR-UHFFFAOYSA-N 285.326 3.111 0 50 CGAA c1cc(-c2cnn(CC3CC3)c2)ccc1-c1cn[nH]c1 1875247756 RALRVDBDFDNHNV-UHFFFAOYSA-N 264.332 3.350 0 50 CGAA c1csc(CCNc2nc(-c3cnccn3)cs2)c1 252509447 YOAXHGSUIPJLBW-UHFFFAOYSA-N 288.401 3.316 0 50 CGAA CCN(CC)C[C@H](O)COc1ccc(C(C)C)c(C)c1 5794665 VFUKWJKQXBTODT-HNNXBMFYSA-N 279.424 3.200 0 50 CGAA CNc1ccnc(-c2ccc3sc(C)nc3c2)n1 1243935917 PQPQWCBTDZYIDY-UHFFFAOYSA-N 256.334 3.103 0 50 CGAA CCCN(Cc1ccc(OC)c(OC)c1)CC1CC1 279082 WLKYHOVJZNZCGL-UHFFFAOYSA-N 263.381 3.326 0 50 CGAA C[C@@H](N)[C@H]1CCCCN1C(=O)c1ccc2sccc2c1 262762099 QURREHYUOWPQQC-BXUZGUMPSA-N 288.416 3.243 0 50 CGAA Cc1oc2ccccc2c1CN[C@H](C)c1nccn1C 184722030 HVGDUCGPJMAHDE-LLVKDONJSA-N 269.348 3.326 0 50 CGAA Cc1nc2cc(NCc3nccn3C3CC3)ccc2o1 711788760 VRYAPAQDZWCYQS-UHFFFAOYSA-N 268.320 3.280 0 50 CGAA Cc1nn(C(=O)Cc2ccccc2)c(C)c1Br 79622 TVSLGNRCZRTTNZ-UHFFFAOYSA-N 293.164 3.145 0 50 CGAA Cc1ccc(OCCn2c([C@H](C)O)nc3ccccc32)cc1 572466 ZRTXOBAPELRSEP-AWEZNQCLSA-N 296.370 3.477 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)Nc1nccs1 122616 SIVJBYOPHAOOMT-UHFFFAOYSA-N 282.752 3.122 0 50 CGAA O=C(Nc1ncc(-c2ccccc2)s1)c1ccncc1 189042 UNEXQPUFGHNSFZ-UHFFFAOYSA-N 281.340 3.457 0 50 CGAA CNC(=O)[C@@H](Sc1ccccc1)c1ccccc1 373130 IZPRKJSUKRJRKJ-AWEZNQCLSA-N 257.358 3.266 0 50 CGAA Cc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1 360743 KNQBJBPPBWLEBN-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA CCOC(=O)N(O)c1ccc(Cl)c(Cl)c1 400504 NXVMMOYBUDQWSG-UHFFFAOYSA-N 250.081 3.346 0 50 CGAA COc1ccc(NC(=O)C(Cl)(Cl)Cl)c(OC)c1 443669 REHLJAXZKIIABG-UHFFFAOYSA-N 298.553 3.013 0 50 CGAA Cc1cccc(N2C[C@H](c3nc4ccccc4[nH]3)CC2=O)c1 529888 HKNBJHARVLODQL-CYBMUJFWSA-N 291.354 3.392 0 50 CGAA O=C(NCc1ccccc1Br)c1cccs1 1055449 BSPKTQHNTMHJJX-UHFFFAOYSA-N 296.189 3.441 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2cccnc2)cc1C 1055962 LRCLDRUQNIRXAW-CYBMUJFWSA-N 254.333 3.189 0 50 CGAA CCCCO[C@@H](NC(=O)OCC)C(Cl)(Cl)Cl 2141161 LVXSCNURVPPOQK-SSDOTTSWSA-N 292.590 3.246 0 50 CGAA COc1ccc(CNCCc2ccccc2)c(OC)c1 2388693 LRCRXUUWGQRCHY-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA Cc1occc1C(=O)NC(=S)Nc1ccc(Cl)cc1 2532422 KCQSSVAVSAGUTG-UHFFFAOYSA-N 294.763 3.368 0 50 CGAA Cc1ccc(COC(=O)C(=O)OCc2ccc(C)cc2)cc1 3136755 FPFZBTUMXCSRLU-UHFFFAOYSA-N 298.338 3.090 0 50 CGAA COc1ccc(O)c(C(=O)CC(=O)c2ccccc2C)c1 4638000 VHTSKMHKLINOAO-UHFFFAOYSA-N 284.311 3.165 0 50 CGAA Cc1ccc(C(=O)NCCC(=O)Nc2ccccc2C)cc1 4832124 ABRSFICDYAFAJR-UHFFFAOYSA-N 296.370 3.062 0 50 CGAA COc1ccc(C[C@H](C)NCc2ccc3c(c2)OCO3)cc1 4989511 WXRZFFNOPWJODR-ZDUSSCGKSA-N 299.370 3.145 0 50 CGAA COc1ccc(Cl)cc1NC(=O)NCc1ccco1 6406677 BXOGHHHFSAOEJH-UHFFFAOYSA-N 280.711 3.263 0 50 CGAA COc1ccc(CCNC(=O)Nc2ccccc2F)cc1 6698840 HOHNSNIEWSEHLL-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA O=C(NC[C@H]1CCCO1)Nc1cccc(Cl)c1Cl 6726360 IKMXAHVNOJYEEO-MRVPVSSYSA-N 289.162 3.294 0 50 CGAA CC1=CC[C@@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@@H]2C1 101758711 DCRQSHADRNZBTM-VHDGCEQUSA-N 269.344 3.089 0 50 CGAA aggregator Cc1ccc(F)c(CN(C)Cc2ncc[nH]2)c1Cl 65507229 XAGPGESDVYHUKJ-UHFFFAOYSA-N 267.735 3.143 0 50 CGAA CCCC1(Cn2ccnc2-c2nccn2C)CCC1 67805876 RJFINYIAEXVPMO-UHFFFAOYSA-N 258.369 3.254 0 50 CGAA CC(C)n1cc(NC(=O)c2ccc3c(c2)CCCO3)cn1 1506424936 NCJQAZYBPFSNBS-UHFFFAOYSA-N 285.347 3.041 0 50 CGAA CSc1ccc(CC(=O)Nc2ccncc2F)cc1 122658903 FCVIVWKTIFDTAY-UHFFFAOYSA-N 276.336 3.124 0 50 CGAA C[C@@H](NC(=O)Nc1ccc(F)cn1)c1ccccc1 123224063 BRDPQODWRWDYSE-SNVBAGLBSA-N 259.284 3.103 0 50 CGAA Cc1cnccc1CC(=O)NCC[C@H](C)c1ccccc1 252503498 VDYWKNHOGCJQPS-AWEZNQCLSA-N 282.387 3.243 0 50 CGAA Cc1cccc2ncnc(N[C@H]3CCCc4nn(C)cc43)c12 282204071 IJJMMZDTAFBETD-ZDUSSCGKSA-N 293.374 3.161 0 50 CGAA COc1ncccc1-c1cnn(Cc2ccccc2)c1 67514306 XBISIHPKXVZDMK-UHFFFAOYSA-N 265.316 3.002 0 50 CGAA CCc1nnc(S)n1-c1cccc(C(F)(F)F)c1 6395598 SBRYMSBUQDSSMM-UHFFFAOYSA-N 273.283 3.137 0 50 CGAA O=C1N(Cc2ccc(F)cc2)CCN1c1ccc(F)cc1 6322045 CBZWXOXVMWCIOR-UHFFFAOYSA-N 288.297 3.407 0 50 CGAA CC(C)CNC(=O)Cn1ccc2c(Cl)cccc21 32088925 GVJJNKBHHJJTOG-UHFFFAOYSA-N 264.756 3.067 0 50 CGAA Cc1noc(-c2ccc(N3CC[C@H](CC(C)C)C3)nc2)n1 363305501 RNAIAIQMFBQZOI-CYBMUJFWSA-N 286.379 3.312 0 50 CGAA CCc1cc(C)c(C(=O)N2CCCC[C@@H]2CCC(=O)O)o1 237125095 DZZQPBXGLHNSMR-GFCCVEGCSA-N 293.363 3.010 0 50 CGAA C[C@@H](CNC(=O)Cc1ccccc1)c1ccccc1 70749185 PETQQQJSCIFWGT-AWEZNQCLSA-N 253.345 3.149 0 50 CGAA O=C(C[C@@H]1C[C@H]2CC[C@H]1O2)Nc1nc2ccsc2s1 333637205 IFLMBHOEYSTYLF-QXFUBDJGSA-N 294.401 3.254 0 50 CGAA Cc1ccc(C)c(OCCN2CC[C@]3(CCCOC3)C2)c1 341982588 AZGSZXCAUDKWKS-GOSISDBHSA-N 289.419 3.185 0 50 CGAA Cc1csc(C(=O)N2CC[C@]3(CCCOC3)C2)c1Cl 375384361 MSRNFZWMBGPMAZ-CQSZACIVSA-N 299.823 3.353 0 50 CGAA CC(=O)c1sc(C(C)(C)C(=O)OC(C)(C)C)nc1C 241897281 TXGXEPKJTXVFBZ-UHFFFAOYSA-N 283.393 3.273 0 50 CGAA c1ccc(-c2nc(CN3CCC[C@H]3c3ccn[nH]3)co2)cc1 286382931 ZCWKYZNJGPRIEH-INIZCTEOSA-N 294.358 3.402 0 50 CGAA CCCCc1cn(C2CCN([C@H](C)CC3CC3)CC2)nn1 48130371 KGGDEHQHTHCCQE-CQSZACIVSA-N 290.455 3.446 0 50 CGAA Cc1cccc([C@H](C)N2CCC[C@@H](N3CCCC3=O)C2)c1 227266612 UAZITUQQRCDWGP-DOTOQJQBSA-N 286.419 3.143 0 50 CGAA CCCO[C@@H]1CCCN(C(=O)c2ccc(CSC)o2)C1 221160475 ZKAPJDJQYSXTDZ-GFCCVEGCSA-N 297.420 3.174 0 50 CGAA Cc1cc(C)nc(-c2ccc([C@@H](C)N(C)C)cc2)n1 426544578 YPMYVDAKRLPCHS-CYBMUJFWSA-N 255.365 3.383 0 50 CGAA COc1cccc(OC)c1-c1ccc(C(C)C)nn1 426470951 VVFJHQVOJQUYBL-UHFFFAOYSA-N 258.321 3.284 0 50 CGAA CN(C)C(=O)c1ccc(-c2c(F)cccc2Cl)nc1 97323951 LFFPUFGOQRDKOL-UHFFFAOYSA-N 278.714 3.243 0 50 CGAA CCCCOc1ccccc1-c1nc([C@@H]2CCOC2)no1 96149466 UWTODAGVENNVAA-GFCCVEGCSA-N 288.347 3.419 0 50 CGAA CC(C)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1C(=O)O 91829758 HABMIMRHUXDXTM-WDEREUQCSA-N 299.773 3.268 0 50 CGAA CC[C@@H](Nc1nc2cc(C)ccc2o1)[C@H]1C[C@H](O)C1 252523198 CBBZHGJDJPVVTB-IJLUTSLNSA-N 260.337 3.098 0 50 CGAA c1cc2ccnc(N3CCC[C@@H]3[C@@H]3CCCOC3)c2cn1 1875275757 INNCRYGYFCTAAQ-GDBMZVCRSA-N 283.375 3.025 0 50 CGAA C=CC(=O)Nc1ccc(OCc2cccnc2)cc1C 1875368446 RKSUMHXFGNALJC-UHFFFAOYSA-N 268.316 3.094 0 50 CGAA COc1ccccc1-c1noc([C@H]2CCN2C2CCCC2)n1 874435483 VAUMLMHDQKLLQF-CQSZACIVSA-N 299.374 3.435 0 50 CGAA COc1cc(-c2cc(Cl)ccc2Cl)nc(N)n1 32519495 YZKOOWULBABPDS-UHFFFAOYSA-N 270.119 3.041 0 50 CGAA Cc1csc(=O)n1CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 246192035 PAERWKFXVQJZMC-XJKCOSOUSA-N 294.464 3.023 0 50 CGAA CC(C)(C)n1nccc1NC(=O)N1CCC[C@@H]2CCC[C@H]21 190460630 MSTBQKCSBVQFGL-QWHCGFSZSA-N 290.411 3.435 0 50 CGAA C[C@H]1CC=CC[C@H]1COC(=O)c1cc(-c2ccccn2)no1 747296030 VWKMIZAJPVFDLE-STQMWFEESA-N 298.342 3.496 0 50 CGAA COc1ccccc1CNCc1nc(Cl)cs1 584908259 ZLRIYIGIDRSMHB-UHFFFAOYSA-N 268.769 3.095 0 50 CGAA CCCCn1nc(C)cc1NC(=O)[C@@H](CC)n1cccc1 1529144059 FVRLDIQMSDBITN-CQSZACIVSA-N 288.395 3.383 0 50 CGAA Cc1nc(C)c(Br)cc1Br 330978 CTOFYKSVKNMNGB-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA in-vitro COc1ccc(NC(=O)/C=C/c2ccc(C)o2)c(OC)c1 476578 MOHXVXXAZLDQNX-VQHVLOKHSA-N 287.315 3.257 0 50 CGAA O[C@H](c1ccccc1)C1CCN(CC2(Cl)CC2)CC1 1615587090 BGIPNUCRZBTRKA-OAHLLOKOSA-N 279.811 3.203 0 50 CGAA COc1ccc(CCc2nnc3n2CC(C)(C)CC3)cc1 1616037671 FDTLRMKSMIVRBK-UHFFFAOYSA-N 285.391 3.044 0 50 CGAA CCn1nc(CN[C@H]2CCCSC2)c2ccccc21 136387002 BJUQEFAEVUFUEE-LBPRGKRZSA-N 275.421 3.041 0 50 CGAA CC(C)(C)c1ccc(C(=O)N2CCC[C@H]2C2(O)CC2)cc1 1772818018 LPZNWDAQDRAKML-HNNXBMFYSA-N 287.403 3.114 0 50 CGAA CCCSCc1nnc2sc(-c3ccoc3C)nn12 1776111005 JOZVTVHSLAERGK-UHFFFAOYSA-N 294.405 3.397 0 50 CGAA CCc1cccc(OCC(=O)NC2CCCCC2)c1 145560 DAHMODQAHUOYNE-UHFFFAOYSA-N 261.365 3.077 0 50 CGAA CC(C)(CNC(=O)c1cc[nH]c1C1CCC1)c1cccnc1 414022665 UORHBJWEJBTVTA-UHFFFAOYSA-N 297.402 3.385 0 50 CGAA CC(C)c1ccc(C(=O)N[C@H]2CCc3c(O)cccc32)nc1 332318032 YTISKUADLSDQOV-HNNXBMFYSA-N 296.370 3.328 0 50 CGAA O=C(C[C@@H]1CCOC1)N1CCCCC[C@@H]1c1ccco1 334144685 VDRJZPQURNSYKT-UONOGXRCSA-N 277.364 3.150 0 50 CGAA O=C(O)CN1CCC[C@H]1c1cccc2ccccc12 238156255 ARTPTQDSFJFFAU-HNNXBMFYSA-N 255.317 3.061 0 50 CGAA c1cc2c(c(-c3cnn([C@H]4CCCCO4)c3)c1)CCOC2 906179855 PUXQBRUYDKALNE-QGZVFWFLSA-N 284.359 3.322 0 50 CGAA CCOc1ccccc1[C@@H]1CCC[C@H]1NCCCCO 2325840912 XFUKTRDILGLHHH-GOEBONIOSA-N 277.408 3.084 0 50 CGAA CO[C@@H](C(=O)Nc1cccnc1C1CC1)c1ccccc1 889882826 YLZLWWKSUCYPNL-MRXNPFEDSA-N 282.343 3.285 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)cc1 30642 VKMDWPJTPMOCEL-LLVKDONJSA-N 259.280 3.232 0 50 CGAA CN(CCOC(=O)c1cccs1)Cc1ccccc1 174336 XZMCDIMKGUOVKB-UHFFFAOYSA-N 275.373 3.037 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccccc2)cc1OC 275268 CHIHMDFYXRBSRA-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA Cc1ccc(C(=O)CSc2nnc(C)s2)c(C)c1 303244 HLHGRYBVRYYTFB-UHFFFAOYSA-N 278.402 3.438 0 50 CGAA N[C@H](CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 518219 QTRWITHPFNVZEQ-LLVKDONJSA-N 291.358 3.072 0 50 CGAA biogenic Cc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1 530934 UENNXYQYZQMVBG-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA CC(=O)CCC(=O)N[C@H](c1ccc(F)cc1)C1CCC1 225733563 VXBALYHTGXJKHM-INIZCTEOSA-N 277.339 3.152 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@]3(C)CCCC[C@@]23C)cc1 101042899 QGOVDRAHXXXKKM-JKSUJKDBSA-N 293.432 3.338 0 50 CGAA c1ccc(CN2CCCC23CCC2(CC3)OCCO2)cc1 116514077 ZWGJYTRWQOVFPT-UHFFFAOYSA-N 287.403 3.338 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101708873 ZLNGXDSSZSWVEP-DUPGQFARSA-N 273.376 3.250 0 50 CGAA CC(=O)Nc1cc(NC(=O)c2ccc(F)cc2)ccc1C 10773611 IAILTKATTAGOKQ-UHFFFAOYSA-N 286.306 3.345 0 50 CGAA CCCC[C@@H]1CCCN1Cc1ccc(O)c(C(=O)O)c1 67955392 NIQAFZBXVUNCFO-CYBMUJFWSA-N 277.364 3.245 0 50 CGAA C[C@H](c1cccnc1)N1CCC[C@@H](c2noc(C3CC3)n2)C1 229913070 IGGWDIYMJQVBRP-IUODEOHRSA-N 298.390 3.283 0 50 CGAA COCC1(C(=O)N(Cc2sccc2C)C2CC2)CCC1 65491010 RBVMMKNJUWTFFU-UHFFFAOYSA-N 293.432 3.364 0 50 CGAA CN(C)C(=O)c1ccc2cc(Br)ccc2c1 125148227 KTTKFBDUAFAEAG-UHFFFAOYSA-N 278.149 3.304 0 50 CGAA C[C@H]1CCCC[C@@H]1CNc1ccc(CNC(N)=O)cc1 152876192 AERWBHRPYVJPIM-GXTWGEPZSA-N 275.396 3.093 0 50 CGAA CC(C)(C)CCC(=O)N(Cc1ccncc1)C1CC1 156899898 MCCBJRBSLSCSSH-UHFFFAOYSA-N 260.381 3.399 0 50 CGAA Cc1cc(C)cc(C(=O)Nc2ccccc2-c2nc[nH]n2)c1 378258154 DGEKKGKPBXQYOM-UHFFFAOYSA-N 292.342 3.341 0 50 CGAA CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C(C)C 72117314 JFRFKLTZRZAZEV-CYBMUJFWSA-N 299.374 3.337 0 50 CGAA CS[C@H](C)CCN(C)Cc1ccc(-n2cccn2)cc1 72170011 ALMSBYLDWCLNOA-CQSZACIVSA-N 289.448 3.446 0 50 CGAA CCOc1ccc(C(=O)NC23CCC(CC2)C3)cc1OC 378644498 CUUWMNBSGPVESA-UHFFFAOYSA-N 289.375 3.156 0 50 CGAA COC(=O)c1ccc(-c2ccc(C=O)cc2)c(F)c1 97757222 UBEKMAIGTDYIEW-UHFFFAOYSA-N 258.248 3.092 0 50 CGAA CCC[C@]1(C(=O)O)CCCN(Cc2cc(C(C)C)on2)C1 91769351 QXTHBTGEFWYNJJ-INIZCTEOSA-N 294.395 3.265 0 50 CGAA Fc1ccc(OC(F)(F)F)c(Br)c1 95147669 TUMXMNZWNKIGIE-UHFFFAOYSA-N 258.996 3.487 0 50 CGAA Cc1ccc([C@H](C)Nc2nc3c(s2)c(C)nn3C)cn1 95500272 FWYPVVVMKXNTBY-VIFPVBQESA-N 287.392 3.215 0 50 CGAA CC(C)Oc1cccc(-c2nc([C@@H]3CCOC3)no2)c1 96150721 OFQUQBAMZFVYLQ-GFCCVEGCSA-N 274.320 3.028 0 50 CGAA O=C(C[C@@H]1CCc2ccccc21)NCCCc1ccncc1 91452335 WCCMVMDRQXBMCP-KRWDZBQOSA-N 294.398 3.251 0 50 CGAA CC(=O)N1CCCc2cc(C[C@@H]3CCCCO3)ccc21 91468649 YEDQLWUOMCYPEB-INIZCTEOSA-N 273.376 3.097 0 50 CGAA Cc1c(CN(C)C[C@@H]2CCCOC2)[nH]c2ccccc12 244873367 WOYCMBREAQZECB-AWEZNQCLSA-N 272.392 3.335 0 50 CGAA c1cc(C2CC2)cc(-c2nc([C@@H]3CCSC3)no2)n1 1875290770 CIDZUOHZPGDLRI-LLVKDONJSA-N 273.361 3.230 0 50 CGAA Cc1nccc2c(NC(=O)NCC3CCOCC3)cccc12 1311197368 CIEBLEAYMPNMMC-UHFFFAOYSA-N 299.374 3.091 0 50 CGAA O=C(O)C(F)(F)C(F)(F)Sc1ccccc1 1083804944 INYNERRAIMGYBQ-UHFFFAOYSA-N 254.204 3.091 0 50 CGAA CN(C)c1cccc([C@@H]2CCCN2CCOCC(F)F)c1 170605207 RCOFLORSMNOGLL-HNNXBMFYSA-N 298.377 3.171 0 50 CGAA CC[C@]1(CO)CCCN1Cc1cnc(CC(C)C)s1 170606952 GGJZQOJHUMESSN-OAHLLOKOSA-N 282.453 3.079 0 50 CGAA COC(CSc1ncc(C(C)C)n1C1CC1)OC 170619154 RXVNLOSCYGBNFU-UHFFFAOYSA-N 270.398 3.052 0 50 CGAA Cc1ocnc1C(=O)N[C@H]1CC[C@H](c2cccc(F)c2)C1 279825482 AKGKRIOCWJJDNP-JSGCOSHPSA-N 288.322 3.188 0 50 CGAA Clc1ccc(CN2CCCC[C@H]2c2nc[nH]n2)s1 334174943 BVULISTXHVBARM-JTQLQIEISA-N 282.800 3.247 0 50 CGAA CC1CC(C(=O)N=c2cc[nH]cc2-c2ccccc2)C1 1616040318 FZPOGHKXNROQKX-UHFFFAOYSA-N 266.344 3.155 0 50 CGAA CCc1nc(CCNC(=O)c2ccc(C)s2)cs1 263934410 WZYLJKAKVYWROX-UHFFFAOYSA-N 280.418 3.048 0 50 CGAA C[C@H]1Cc2c(Cl)c(Br)cc(F)c2CN1 1857782238 XHTAHWINGTTWKI-YFKPBYRVSA-N 278.552 3.276 0 50 CGAA Cc1nc(N2Cc3ccccc3[C@@H](O)C2)c2ccsc2n1 1772702704 UCGCQIKRMHEPRT-AWEZNQCLSA-N 297.383 3.053 0 50 CGAA COC(=O)c1ccc(C(Cl)(Cl)Cl)cc1 5701022 PWFPDRYHJFGZDV-UHFFFAOYSA-N 253.512 3.300 0 50 CGAA Cc1cccc(OCC(=O)Nc2noc3ccccc23)c1 12249926 QMTFVRCJDRJIJM-UHFFFAOYSA-N 282.299 3.154 0 50 CGAA CNC[C@@H](OC(C)=O)c1cccc(OCc2ccccc2)c1 12379839 KAPRYKNXBYSJSL-GOSISDBHSA-N 299.370 3.089 0 50 CGAA COc1cccc(CC[C@H]2CCCN(c3ncccn3)C2)c1 12474472 OEMLQKGUGBKCPB-MRXNPFEDSA-N 297.402 3.334 0 50 CGAA Cc1cccc(CC(=O)Nc2cc(C(=O)O)ccc2C)c1 13322818 JOJLNWDGPSROJA-UHFFFAOYSA-N 283.327 3.183 0 50 CGAA CCN1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O 16267009 XXRUVOZCOJWKQO-UAWWFITHSA-N 289.356 3.308 0 50 CGAA CC(C)c1nnc(NC(=O)/C=C/c2ccccc2)s1 17056704 UAAGVSFYYCHMQM-CMDGGOBGSA-N 273.361 3.313 0 50 CGAA CCCC[Sn](CC)(CC)OC(C)=O 169808434 DBUQSUOAUHCEJL-UHFFFAOYSA-M 292.995 3.335 0 50 CGAA c1ccc2oc(-c3nccn3[C@@H]3CCOC3)cc2c1 1857727967 HMJMKIGKIKDXKN-GFCCVEGCSA-N 254.289 3.258 0 50 CGAA Cc1scnc1[C@@H](C)n1ccnc1-c1cncs1 1875240352 BAIXSCNMVAAGFU-MRVPVSSYSA-N 276.390 3.381 0 50 CGAA O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccncc1F 132274188 QEPOCOYZBFXRJT-UHFFFAOYSA-N 298.239 3.421 0 50 CGAA Cc1c(CN[C@H]2CCO[C@H](C)C2)n(C)c2ccccc12 235439428 LAJDLJYEBXLCSU-OCCSQVGLSA-N 272.392 3.144 0 50 CGAA Fc1ccc(N2CCN(Cc3cccs3)CC2)cc1 55543154 WRHLCVDDLDKASN-UHFFFAOYSA-N 276.380 3.209 0 50 CGAA Cc1ncc(CN2CCC[C@H]2c2cccnc2)s1 334872905 SFICHNCVYIHYDK-AWEZNQCLSA-N 259.378 3.184 0 50 CGAA O=C(N=c1cc2n([nH]1)CCC2)c1ccc(C2CCCC2)cc1 2325786854 KZNRNEHXAAIKNC-UHFFFAOYSA-N 295.386 3.161 0 50 CGAA CC(=O)c1nnn(-c2ccccc2)c1Nc1ccccc1 27889 XZAOZHAKXPBSTF-UHFFFAOYSA-N 278.315 3.214 0 50 CGAA Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)O 167578 LZNWUXDMQPUUDR-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA CC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1 316041 XBJQAOMWBPMIHQ-UHFFFAOYSA-N 255.317 3.421 0 50 CGAA O=C(Nc1ncccn1)Nc1cccc2ccccc12 398800 VOCVZEIQEUOGEX-UHFFFAOYSA-N 264.288 3.274 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 453105 JZFGWPVOOFYCDO-LBPRGKRZSA-N 298.342 3.051 0 50 CGAA COc1ccc(OC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 461080 SZPWKVFHJMFAFH-LLVKDONJSA-N 290.290 3.207 0 50 CGAA COc1ccc(OCC(=O)c2ccc(C)cc2)cc1 461287 DGCRZMMGPKZNPA-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA COc1ccccc1C(=O)N[C@@H](C)CCc1ccccc1 476914 YAYOMRBSIVRUSW-AWEZNQCLSA-N 283.371 3.446 0 50 CGAA Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2 878086 PFDQDILQTZSBPI-UHFFFAOYSA-N 269.300 3.019 0 50 CGAA CCCCc1ccc(NC(=O)C(=O)NCCC(C)C)cc1 2325022 URWJHYWNFOCQSY-UHFFFAOYSA-N 290.407 3.130 0 50 CGAA CC(C)COC(=O)NCCCOC(=O)Nc1ccccc1 2496139 HCVPESVJTSRSNM-UHFFFAOYSA-N 294.351 3.007 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1c1ccccc1 2523059 UMUHNUZMXNXCMV-AWEZNQCLSA-N 275.348 3.328 0 50 CGAA CCN(CC)C(=O)c1cccc(-c2ccc(O)c(C)n2)c1 2356150875 DERPSQOGZPWQGF-UHFFFAOYSA-N 284.359 3.245 0 50 CGAA COc1ccc(C(=O)OCC2CC2)cc1Br 2882985 OICATJLTRUICEH-UHFFFAOYSA-N 285.137 3.025 0 50 CGAA O=C1CCCC(=O)N1c1ccc(Nc2ccccc2)cc1 3086192 DTKNQDZKFFGDEG-UHFFFAOYSA-N 280.327 3.474 0 50 CGAA CCc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1 4866375 RCPATEPODRMXBV-UHFFFAOYSA-N 292.342 3.082 0 50 CGAA O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc21 6726009 PHQVTFZFEUFNEH-UHFFFAOYSA-N 299.804 3.153 0 50 CGAA O=C(Cc1cccs1)Nc1noc2ccccc12 6810199 CMWOJGOOLJTGMD-UHFFFAOYSA-N 258.302 3.071 0 50 CGAA Cc1nc2ccc(OCC(C)C)cc2c(O)c1CN(C)C 8717962 JWCLNUFGJNQCBL-UHFFFAOYSA-N 288.391 3.345 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)CN1CCC[C@@H](C)C1 3564502 NQNMEGLUBVMVQW-LLVKDONJSA-N 280.799 3.319 0 50 CGAA C[C@H](NC(=O)Nc1ccccc1Cl)[C@@H]1CCCO1 2772733 UWDQYNUUZAAZEX-CABZTGNLSA-N 268.744 3.029 0 50 CGAA CN(C(=O)c1ccc2sc(N)nc2c1)C1CCCCC1 20534424 ZYCBAZJKFRGQGP-UHFFFAOYSA-N 289.404 3.283 0 50 CGAA COC[C@H](NCC1(C)CCNCC1)c1cccc(Cl)c1 423320144 FGUNOMPVOMMFNT-HNNXBMFYSA-N 296.842 3.007 0 50 CGAA C[C@H](c1ccon1)N(C)C(=O)c1scc2c1CCCC2 65461600 WNYWUAVPQOJCFZ-SNVBAGLBSA-N 290.388 3.448 0 50 CGAA Cc1cc(C(=O)NCc2cc3ccccc3[nH]2)ccc1O 354359623 FSSLLPBYMDASMQ-UHFFFAOYSA-N 280.327 3.112 0 50 CGAA c1cncc(-c2nnc3sc4ccccc4n23)c1 32540618 KKXFVOZAPBCLHR-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA CC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 2765800 AZQYZYJOSHYVQS-QWRGUYRKSA-N 269.772 3.330 0 50 CGAA C1=CC[C@H]2CN(Cc3ccc(Cn4cccn4)cc3)C[C@H]2C1 71764841 OIWZCHOBOXMKJB-KDURUIRLSA-N 293.414 3.329 0 50 CGAA Cc1cc(CO)oc1C(=O)N[C@H](C)c1ccc(Cl)cc1 282880834 FITRZQGXRUSCSJ-SNVBAGLBSA-N 293.750 3.225 0 50 CGAA C[C@@H]1CC[C@@H](NCCCCn2ccccc2=O)C[C@H]1C 253370689 UYJVYGDSPJPEHQ-BZUAXINKSA-N 276.424 3.043 0 50 CGAA C[C@@H]1CCN(C)CCN1C(=O)Nc1ccc(Cl)cc1F 253415712 LJFUKPOCQBRAHS-SNVBAGLBSA-N 299.777 3.037 0 50 CGAA C[C@H]1CCc2c(C(=O)NCc3cccnc3)csc2C1 37868440 YJFXQDAXABGSLD-NSHDSACASA-N 286.400 3.198 0 50 CGAA Cc1cnccc1N1CCCN(Cc2ccsc2)CC1 77375273 FLLRLKFEVAQNRF-UHFFFAOYSA-N 287.432 3.164 0 50 CGAA CC(C)[C@@H]1CN(C(=O)Nc2cccc(F)c2)CCS1 174216261 CZSGKWFARNKZIT-ZDUSSCGKSA-N 282.384 3.431 0 50 CGAA CCc1ccccc1-c1cccc(C(=O)N(C)C)n1 215547407 PWVDHDDKPIAZEI-UHFFFAOYSA-N 254.333 3.013 0 50 CGAA N[C@H]1CCN(Cc2cccc3c2oc2ccccc23)C1 216156133 XQEIQDXCZVRUMR-ZDUSSCGKSA-N 266.344 3.119 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1C(=O)NCCCc1ccncc1 223014164 VNVYLMKUDAYHNU-GOSISDBHSA-N 292.382 3.234 0 50 CGAA Cc1nc(CC[C@@H]2CCCO2)n(C2Cc3ccccc3C2)n1 96136490 FVHJGHMKNOMVJI-KRWDZBQOSA-N 297.402 3.038 0 50 CGAA CO[C@@H](c1ccc(-c2cc(C)ccc2CO)cc1)[C@@H](C)N 629741421 VDLVXKNUJQOGEN-FZKQIMNGSA-N 285.387 3.189 0 50 CGAA CCCSCC(=O)N(C)Cc1cccc2cnccc12 299792726 FSVOQPQTDRJRMG-UHFFFAOYSA-N 288.416 3.336 0 50 CGAA Cc1nn(C)c(C)c1NC(=O)N[C@H]1CCCc2ccccc21 298621024 RUTAKFLRNTZBBU-HNNXBMFYSA-N 298.390 3.236 0 50 CGAA CCC(O)(CC)CN(C)C(=O)c1ccccc1C1(C)CC1 1150607313 LYNDOMHPTAVEED-UHFFFAOYSA-N 289.419 3.361 0 50 CGAA COCC[C@H]1CCCN(Cc2cccc3cnccc23)C1 670462203 XTDFHSXONMYWTJ-OAHLLOKOSA-N 284.403 3.483 0 50 CGAA Cc1ccc(F)c(CN2CCC[C@@H](c3cc[nH]n3)C2)c1F 929298130 RUOZZQRTUPSGKL-GFCCVEGCSA-N 291.345 3.376 0 50 CGAA C[C@@H](c1noc(C23CC(C(C)(C)C)(C2)C3)n1)n1ccnc1 1875270572 IHVXBDSGHCDHFT-SOISORPOSA-N 286.379 3.343 0 50 CGAA CCc1cc(CN[C@@H](C)c2ccccc2-n2cccn2)n[nH]1 952966835 FHRVXWDNFHQCQW-ZDUSSCGKSA-N 295.390 3.009 0 50 CGAA CC(C)c1nccc(NC[C@](C)(O)c2cccc(F)c2)n1 895745904 UDZUHXBXLVHARO-INIZCTEOSA-N 289.354 3.059 0 50 CGAA O=Cc1cccc(C(F)(F)F)c1Br 81991279 OAQHJQAZSSRUQA-UHFFFAOYSA-N 253.017 3.280 0 50 CGAA in-vitro C[C@@H](c1nc2ccccc2s1)N(C)CCCC(=O)O 86801957 IFKMVKJYIZLZBI-JTQLQIEISA-N 278.377 3.154 0 50 CGAA O=C(CC[C@H]1CCCO1)N1CCC(c2ccsc2)CC1 275063963 YZAWSWQMBGMDLN-OAHLLOKOSA-N 293.432 3.413 0 50 CGAA C[C@@H]1CCCC[C@@H]1OCCN1CCC[C@@H](N2CCCC2)C1 222109240 GIXNVBJCPQBDHW-KURKYZTESA-N 294.483 3.142 0 50 CGAA Cc1ncsc1-c1nc(COc2ccccc2)no1 109484834 PIBXIUHZCLEWTP-UHFFFAOYSA-N 273.317 3.081 0 50 CGAA CCN(C)C(=O)[C@@H](C)Nc1ccnc2ccc(Cl)cc12 276971721 TYTJMOOLMTXZOQ-SNVBAGLBSA-N 291.782 3.167 0 50 CGAA CC(C)[C@H](C(=O)O[C@@H](C)C1CCCCC1)N1CCCC1=O 170626566 CYYDTCAMZIGLHR-XJKSGUPXSA-N 295.423 3.145 0 50 CGAA CCCc1nnc(SCc2ccncc2Cl)o1 191566772 YABJWDIJUFTCQP-UHFFFAOYSA-N 269.757 3.363 0 50 CGAA Cc1cc(C)n(C[C@@H](C)NCc2c(F)cccc2Cl)n1 1529187494 UFYITKMJFBVODE-LLVKDONJSA-N 295.789 3.471 0 50 CGAA CCCN(Cc1ccsc1)Cc1cncn1CCOC 1529166849 ACYMPKBNQGEFMN-UHFFFAOYSA-N 293.436 3.003 0 50 CGAA Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H]2C[C@]2(C)C1 1772810094 HKGFEZVVKFQQDF-PIGZYNQJSA-N 286.350 3.026 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@]2(CCCN(C)C2=O)C1 12387571 HBPRDZOYFQBUTM-NRMGUKERSA-N 298.430 3.034 0 50 CGAA O=C1CCc2c1cccc2C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857678291 LVYIPJBAWGBBGU-MJBXVCDLSA-N 297.398 3.372 0 50 CGAA Cc1c(C(=O)N(C)[C@H]2CC2(C)C)c(O)nc2ccccc12 408375282 RSGPQPZFKCGZED-ZDUSSCGKSA-N 284.359 3.119 0 50 CGAA c1cc(-c2ccc(O[C@H]3CCOC3)cc2)c2nonc2c1 904755411 WPCOJGIOSXNGAY-ZDUSSCGKSA-N 282.299 3.058 0 50 CGAA Cc1cc(Cl)ccc1OCCCC(=O)N1CCCC1 2988826 DNBPXXWHYQTFPP-UHFFFAOYSA-N 281.783 3.430 0 50 CGAA CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)c1ccncc1 6698201 SRDYKTWIDMEPME-KBPBESRZSA-N 260.381 3.416 0 50 CGAA c1ccc(Cc2noc(CN3CCCCCC3)n2)cc1 39371408 MBWXJNBOIBYTBK-UHFFFAOYSA-N 271.364 3.036 0 50 CGAA Cc1cnc(Cn2ccnc2C2CCCCC2)cn1 71385620 NTEYEQCHKNULPL-UHFFFAOYSA-N 256.353 3.078 0 50 CGAA O=C1C(=CNc2cccnc2Cl)C(=O)c2ccccc21 6344898 AEBANQZZQGLXQJ-UHFFFAOYSA-N 284.702 3.110 0 50 CGAA Cc1ccc([C@]2(C)CCN(c3ccc(C(=O)O)cn3)C2)cc1 2325854502 HHMUABSARMEPSE-GOSISDBHSA-N 296.370 3.256 0 50 CGAA Cc1cc(=O)oc2c1c(C)nn2-c1cccc(Cl)c1 134893 PCYZCHDRKUBVSH-UHFFFAOYSA-N 274.707 3.249 0 50 CGAA COC(=O)c1sccc1Oc1ccc(F)cc1N 168871 FHXTYBHQCBXILU-UHFFFAOYSA-N 267.281 3.048 0 50 CGAA COc1ccc(-c2noc(-c3ccccc3OC)n2)cc1 290268 IDGBLHUQKHVYFL-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA COc1ccccc1N1C(=O)c2ccc(Cl)cc2C1=O 290312 IFXXRFTYUMPCEA-UHFFFAOYSA-N 287.702 3.149 0 50 CGAA Fc1cc(I)ccc1Cl 404041 VNMRRTIDEYNZOV-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA O=C(Nc1ccon1)Nc1ccccc1C(F)(F)F 611179 ULSOADZJCWAILF-UHFFFAOYSA-N 271.198 3.337 0 50 CGAA Nc1ccccc1C(=O)c1nnc(Nc2ccccc2)s1 618104 ZAXQHMFQBGQTRO-UHFFFAOYSA-N 296.355 3.095 0 50 CGAA COc1ccccc1OCC(=O)Nc1cc(C)ccc1F 1124809 MOQKGELGACGQCV-UHFFFAOYSA-N 289.306 3.160 0 50 CGAA Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 1240782 BKQHNAPNAZAKMC-UHFFFAOYSA-N 268.729 3.144 0 50 CGAA O=C(Nc1ccccc1)[C@]1(c2ccccc2)CC[C@@H](O)C1 759382 TUYSWIGQQQNELK-SJLPKXTDSA-N 281.355 3.108 0 50 CGAA CC1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1 3017672 SBZHGZSHULYZLB-UHFFFAOYSA-N 266.772 3.010 0 50 CGAA Cc1cnc(NC(=O)Cc2ccc(Cl)cc2)s1 3560723 MLHVHQNYYSGJMG-UHFFFAOYSA-N 266.753 3.286 0 50 CGAA CC(=O)c1cccc(NC(=O)COc2ccccc2F)c1 6377033 HOKWAESMUVBPGS-UHFFFAOYSA-N 287.290 3.046 0 50 CGAA Cc1ccc2c(NC(=O)c3ccco3)cccc2n1 6702285 RILIHNGPHUKDOI-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA CC(C)NC(=O)c1cccc(OCCOc2ccccc2)c1 6746398 PMAKGYOAJGWGHT-UHFFFAOYSA-N 299.370 3.283 0 50 CGAA CCCc1cc(=O)[nH]c(SCc2ccccc2)n1 8628397 FAYRSRFFPOPDNK-UHFFFAOYSA-N 260.362 3.015 0 50 CGAA O=c1cc(-c2ccccc2)nc(Nc2ccc(F)cc2)[nH]1 8844071 NBBWLDMPGIRRPU-UHFFFAOYSA-N 281.290 3.320 0 50 CGAA Fc1ccc2oc(NC3CCN(CC(F)F)CC3)nc2c1 172240176 KCDMYSNDUCQWGK-UHFFFAOYSA-N 299.296 3.108 0 50 CGAA Cc1cc2ncn(CC(=O)N(C(C)C)C(C)C)c2cc1C 27792530 WGHXRIZDUNAYEE-UHFFFAOYSA-N 287.407 3.299 0 50 CGAA c1ccc([C@@H](CCn2cnnc2)c2ccco2)cc1 65397370 HRBVHXIEJVBQED-CQSZACIVSA-N 253.305 3.093 0 50 CGAA c1ccc(-c2noc(-c3cnc4ccccc4c3)n2)nc1 20587370 JWMWMTFIXCLGBT-UHFFFAOYSA-N 274.283 3.347 0 50 CGAA CC1CCN(C[C@H](C)n2cnc3ccccc32)CC1 20859615 LMRYRLMJHIGNLR-AWEZNQCLSA-N 257.381 3.329 0 50 CGAA Cc1nc(CCNC(=O)N[C@@H]2[C@@H](C)CCC[C@H]2C)cs1 252676139 WBWKPOQZKYMILR-YABSGUDNSA-N 295.452 3.118 0 50 CGAA COCCCCC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 122269661 WMVJCCCSSFVQGM-WDEREUQCSA-N 281.318 3.040 0 50 CGAA COc1cccc2c1OCC(C(=O)OCc1ccccc1)=C2 1388093 RKJKPZSLVLWSNP-UHFFFAOYSA-N 296.322 3.214 0 50 CGAA Cc1ccc(-c2cc(C(F)F)n3ncnc3n2)s1 2802739 BRSFJZABUHVUDP-UHFFFAOYSA-N 266.276 3.099 0 50 CGAA COC[C@H]1CCCCN1Cc1cc(F)cc(Cl)c1 216392686 AUOBPQRGFVZVGI-CQSZACIVSA-N 271.763 3.480 0 50 CGAA O[C@H]1CCCN(C2(c3ccccc3)CCCCC2)C1 32162346 REOJDWNPCWABRJ-INIZCTEOSA-N 259.393 3.303 0 50 CGAA Cc1cccc2nc(N3CC[C@@]4(CCOC4)C3)sc12 334549024 PZAUTPDIIWYZFD-OAHLLOKOSA-N 274.389 3.222 0 50 CGAA Nc1ncccc1CN1CCC[C@@H]1c1ccc(F)cc1 72151635 UUOIADRAQPUFJM-OAHLLOKOSA-N 271.339 3.140 0 50 CGAA CC(C)c1cc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)no1 1440286885 HDVNKERYQUBXPL-SNVBAGLBSA-N 286.331 3.374 0 50 CGAA Cc1nc(-c2ccc(Cl)cc2Cl)cc(=O)[nH]1 43808014 ODHFYSPYFUUFCD-UHFFFAOYSA-N 255.104 3.052 0 50 CGAA CC[C@H]1CCN1C(=O)NCc1cc(-c2ccccc2)on1 291793168 IXXHIMDEVDIZCB-AWEZNQCLSA-N 285.347 3.036 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(C[C@H](C)O)[C@@H]3CCC1 229746450 DEOZQAROUMJIFA-SUMWQHHRSA-N 284.403 3.024 0 50 CGAA biogenic C[C@H](CN1CCC(c2ncon2)CC1)c1ccccc1 97594781 MNOWYQAFFSPBJN-CYBMUJFWSA-N 271.364 3.053 0 50 CGAA CCc1cnc(NCc2cccc(N3CCCC3)c2)nc1 95386191 JOGNUBQFZMLVSF-UHFFFAOYSA-N 282.391 3.251 0 50 CGAA Cc1cccnc1C[C@H](C)N(C)Cc1[nH]nc(C)c1Cl 97578429 HNMXJJVZLWOMRQ-NSHDSACASA-N 292.814 3.138 0 50 CGAA C(=C/c1nnc([C@@H]2CCOC2)o1)\c1cc2ccccc2o1 299742922 JLWJVAVOMMFSAS-BTDICHCPSA-N 282.299 3.490 0 50 CGAA CC(C)(CN)c1cccc(-c2ccc(F)cc2CO)c1 629738964 UPXCSRJTVIGVCO-UHFFFAOYSA-N 273.351 3.221 0 50 CGAA CCn1cc(CN(C)Cc2cccc3cc[nH]c23)c(C)n1 823592557 PABWUGCILBTFQK-UHFFFAOYSA-N 282.391 3.325 0 50 CGAA Clc1ccc2nc(CCN[C@H]3CCCSC3)[nH]c2c1 584903563 ISODZLIMGWOMIN-NSHDSACASA-N 295.839 3.244 0 50 CGAA Cc1cccnc1C[C@@H](C)Nc1nnc(C(C)C)s1 670462195 JFCAPHAMEXBOQA-LLVKDONJSA-N 276.409 3.408 0 50 CGAA c1ccc(NCCCN[C@@H](C2CCOCC2)C2CC2)cc1 863984703 ZVPWZEHNUAKFKC-GOSISDBHSA-N 288.435 3.283 0 50 CGAA O=C(O)c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1F 65354008 OIWAYUCBIWGOAN-UHFFFAOYSA-N 278.210 3.028 0 50 CGAA in-vitro CC(C)c1ccc(C(=O)N(C)[C@H](C)c2ccncc2)c(O)n1 930975790 ZTSPNQFGEBCPIY-GFCCVEGCSA-N 299.374 3.139 0 50 CGAA O=c1cc(C(F)(F)F)c2cc(Br)ccc2[nH]1 71787945 ADHTUPXAZQRIKI-UHFFFAOYSA-N 292.054 3.309 0 50 CGAA in-vitro CCOc1ccc(-c2nnc([C@H]3CCCOC3)o2)cc1C 886035250 MNROQGXFFDAVBZ-ZDUSSCGKSA-N 288.347 3.338 0 50 CGAA Cc1ncsc1CN[C@H](C)/C=C/c1ccccn1 888098183 CLZYTUVDQNIGJG-XUIVZRPNSA-N 259.378 3.038 0 50 CGAA O=C(CCc1ccc(F)cc1)NCc1ccccc1 48545868 XEOBAQOLMVUJJN-UHFFFAOYSA-N 257.308 3.075 0 50 CGAA CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cc1 171387634 NYVUAZPOXOKTRF-UHFFFAOYSA-N 299.349 3.098 0 50 CGAA Cc1ncc(C(=O)Nc2cc(F)cc(F)c2)c(C(C)C)n1 172098939 RVFQPZUUSSWVES-UHFFFAOYSA-N 291.301 3.439 0 50 CGAA C[C@@H](Cc1ccc(NC(=O)C[C@H]2C=CCC2)cc1)C(=O)O 191419220 QWTDMLCCABISOW-STQMWFEESA-N 287.359 3.245 0 50 CGAA O=C(O)c1cccc2c1CN(C(=O)CC1=CCCCC1)CC2 649257618 RIDVBMKMHIVIMB-UHFFFAOYSA-N 299.370 3.160 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)C[C@@H](C)c1ccccc1 1506396363 DMESLPQHSBLRTJ-GFCCVEGCSA-N 285.391 3.423 0 50 CGAA NC(=O)c1cccc(OCc2ccc(Cl)cc2)c1 6701488 PEZCMZSDKOVDNJ-UHFFFAOYSA-N 261.708 3.018 0 50 CGAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cccc(Cl)c1 17987960 VSLCGQVZDUGCLD-TXEJJXNPSA-N 263.724 3.020 0 50 CGAA Cc1noc(C)c1-c1nccn1-c1cccc2c1CCO2 1772818422 DOOCUYJINUENKV-UHFFFAOYSA-N 281.315 3.079 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCC1 15327383 PEJQTEXOAANMLI-SNVBAGLBSA-N 267.756 3.166 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c(C)c1C 17888154 OLPVAMQFGBGDAP-TXEJJXNPSA-N 295.448 3.278 0 50 CGAA COc1ccc(NC(=O)[C@@]23CC[C@@H](C2)C(C)(C)C3=O)cc1 352955 PXUPNEAAYWRJDZ-GTNSWQLSSA-N 287.359 3.029 0 50 CGAA CCCC[C@@H](C(=O)O)N1CCCc2cc(OC)ccc2C1 652409689 IQTBAIRKYVLOAZ-INIZCTEOSA-N 291.391 3.087 0 50 CGAA CCC1(CC)C(=O)C(C)(C)C(=O)O[C@@H]1c1ccccn1 111989 LRPHGLCFXAYNKR-GFCCVEGCSA-N 275.348 3.081 0 50 CGAA Cc1ccc(-c2cnc3cnccn23)c2cccnc12 2100534737 WKWLDQAOKIOUAQ-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA C[C@@H](NCc1noc2ccccc12)c1cccc2c1OCO2 2325870117 KMFURNUCTFTMKI-LLVKDONJSA-N 296.326 3.407 0 50 CGAA OC[C@H](CN[C@H]1CCC[C@@H](C2CC2)C1)c1cccc(F)c1 2325875169 JARKSRMXVRNDLD-RYRKJORJSA-N 291.410 3.460 0 50 CGAA CC(C)=CCN[C@@H](Cn1ccnc1)c1ccccc1 880572283 ZUJPXUVXXVTHAZ-INIZCTEOSA-N 255.365 3.180 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc(C)cn2)cc1 48802 GYIVXZNFKMIEIP-UHFFFAOYSA-N 256.305 3.041 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1ccc(F)cc1 102397 YVBUUDWZBNQYOZ-UHFFFAOYSA-N 279.336 3.189 0 50 CGAA COc1ccc(NC(=O)c2cc(C(C)=O)oc2C)cc1 184289 BVFVGMVQWPMLHK-UHFFFAOYSA-N 273.288 3.052 0 50 CGAA C[C@@H](CN1CCCCC1)OC(=O)Cc1ccc(Cl)cc1 250403 UTXPRJDVJJXPDI-ZDUSSCGKSA-N 295.810 3.300 0 50 CGAA CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccncc1 268698 INORVPJOFNISAJ-UHFFFAOYSA-N 297.358 3.319 0 50 CGAA Clc1ccc(OCc2nc(-c3ccccn3)no2)cc1 296454 KQPXTMITCMFQFP-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA CC(=O)Nc1cc(NC(=O)c2cccs2)ccc1C 411396 MMSROXPIVNDKBT-UHFFFAOYSA-N 274.345 3.267 0 50 CGAA CCCCNCCCOc1ccc(OCC)cc1 3000541 KTNWYUDOBPGBHG-UHFFFAOYSA-N 251.370 3.244 0 50 CGAA CCC(CC)[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 4773017 MLJMTWAVDGSYRT-GJZGRUSLSA-N 286.375 3.244 0 50 CGAA CN(C)c1ccc(-c2nc(-c3ccccc3)no2)cc1 6702575 SFWXJKZUQKKPAR-UHFFFAOYSA-N 265.316 3.470 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2cc(C)oc2C)c1 6742065 MKPRBEGKWIFBDQ-NSHDSACASA-N 273.332 3.396 0 50 CGAA COCCCNCCCCOc1cc(C)cc(C)c1C 22170649 XQTVCQNRNXGBEN-UHFFFAOYSA-N 279.424 3.397 0 50 CGAA C[C@@H](c1cccc(-c2ccc(C(=O)O)o2)c1)N(C)C 67818734 LWVWOYFHHLHXTM-JTQLQIEISA-N 259.305 3.267 0 50 CGAA Cc1ccccc1[C@@H](C)NC(=O)Cc1cccs1 23976356 FQPQHLYPOVHASJ-GFCCVEGCSA-N 259.374 3.476 0 50 CGAA O[C@@H]1CCCN(Cc2ccc(-c3ccccc3)s2)C1 179522612 GQNXDFRYOIBXLY-CQSZACIVSA-N 273.401 3.372 0 50 CGAA NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1 64038083 RJSFJKDMOYOCLK-UHFFFAOYSA-N 276.771 3.096 0 50 CGAA O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1 140413 ZZSDOSQRNQXQJJ-UHFFFAOYSA-N 257.255 3.332 0 50 CGAA C[C@H](NC(=O)[C@H]1CCC[C@@H]1CN)c1cccc2ccccc12 315719867 CZXLOPDGLJTQBD-JOQOYGCGSA-N 296.414 3.392 0 50 CGAA Cc1cc([C@H]2CCCCN2Cc2cscn2)no1 216017941 ORAMKVFVFYUYKO-CYBMUJFWSA-N 263.366 3.167 0 50 CGAA CN(Cc1cc(-c2ccccc2)no1)C[C@H]1CCCCO1 126053139 IMOAVUBNYQLUCA-OAHLLOKOSA-N 286.375 3.343 0 50 CGAA COc1ccc(C(=O)N2CCCCCC2)cc1Cl 72442165 VTTLGWUDZUGBDJ-UHFFFAOYSA-N 267.756 3.365 0 50 CGAA O=C(Cc1ccccc1)[C@@H]1CCCN(Cc2ccncc2)C1 72447283 BTVBNCRNMUBMGG-GOSISDBHSA-N 294.398 3.105 0 50 CGAA CCc1nc(COc2ccc(C(C)=O)cc2Cl)no1 128501503 JBUHXVDEZQTURM-UHFFFAOYSA-N 280.711 3.067 0 50 CGAA COCc1ccc(CNc2cc3cn[nH]c3cc2C)o1 241776865 RTEPDPNGEDUBEG-UHFFFAOYSA-N 271.320 3.223 0 50 CGAA CCC(=O)Nc1cccc(C(=O)Nc2ccccc2)c1 48169755 FGEVMLKKYXJDTK-UHFFFAOYSA-N 268.316 3.287 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1cccnc1 177308801 FGJGWVBJHSCVGW-RHSMWYFYSA-N 295.386 3.169 0 50 CGAA CCN(C(=O)Nc1c(C)ccc2nsnc12)C(C)C 426602557 SPVUOABGPLTEHD-UHFFFAOYSA-N 278.381 3.262 0 50 CGAA O=C(CCc1cccnc1)N1CC[C@@H]1c1ccc(F)cc1 223743560 HBFJOWPMYBWTKI-MRXNPFEDSA-N 284.334 3.127 0 50 CGAA O[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccccc1 197143853 RRVCCPCWJKCTCG-ZWKOTPCHSA-N 267.372 3.037 0 50 CGAA Cc1cc2cccc(-c3nc([C@H]4CCOC4)no3)c2o1 96165396 AASAKCSXTDMKHS-NSHDSACASA-N 270.288 3.295 0 50 CGAA Cc1nn(C)cc1NC(=O)[C@H]1C[C@H](C)CC(C)(C)C1 180707119 ZWHXSXZLPUHGSB-JQWIXIFHSA-N 263.385 3.129 0 50 CGAA CCc1cc(NCCOc2cccc3cccnc23)ncn1 95358871 ABHSZGTWKUNREX-UHFFFAOYSA-N 294.358 3.078 0 50 CGAA Cc1nc(CN2CCC[C@H]2c2cccn2C)cs1 181058599 TYRADKCZMMBNEX-AWEZNQCLSA-N 261.394 3.127 0 50 CGAA Cc1cc([C@@H]2CCCN2CCCc2cccnc2)no1 244874834 XHZJCRSRFJPREP-INIZCTEOSA-N 271.364 3.148 0 50 CGAA O=C(CCCn1cccc1)Nc1cccc2[nH]ccc12 604419083 ZBJDBFQDYDMOPR-UHFFFAOYSA-N 267.332 3.388 0 50 CGAA COc1ccc(C(=O)O)nc1-c1cccc([C@H](C)OC)c1 534592809 NINFOSQLRVYXPH-JTQLQIEISA-N 287.315 3.163 0 50 CGAA COc1cccc(C)c1C(=O)NCCCC[C@H]1CCCO1 824795542 GLQIEYMAHRFVIB-AWEZNQCLSA-N 291.391 3.083 0 50 CGAA O=C(CC1CCCC1)N[C@@H](Cn1ccnc1)c1ccccc1 584889277 LIXCKQQADLHQCP-KRWDZBQOSA-N 297.402 3.321 0 50 CGAA O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@]12CC[C@@H]1C2 685965973 KAKTWVYNDZQZCE-KOLCDFICSA-N 276.279 3.032 0 50 CGAA O=C([C@H]1CCc2ncccc2C1)N1CCC2(CCCCC2)C1 1875307445 YZZARSWEIYMMMZ-INIZCTEOSA-N 298.430 3.369 0 50 CGAA O=C(c1cccn1C1CC1)N1CC[C@H](C2CCC2)C1 1875265995 JQTYCCDXVRNRMW-ZDUSSCGKSA-N 258.365 3.085 0 50 CGAA Cc1nc(SCc2cocn2)n(CC(C)C)c1C 952992385 LOVLORWUANXNRB-UHFFFAOYSA-N 265.382 3.436 0 50 CGAA Cc1cccnc1NC(=O)[C@H](CC(C)C)n1cccc1 888104533 AMRDQNZWPZTMGE-AWEZNQCLSA-N 271.364 3.417 0 50 CGAA O=C(O)c1c(Br)cc2ccccc2c1F 1775954708 ANIXUKXVUIPENG-UHFFFAOYSA-N 269.069 3.440 0 50 CGAA C=CC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 1346090287 DALHDPDXTQZRER-UHFFFAOYSA-N 263.300 3.126 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc(O)cc2C)c(C)n1 170604279 XUWDWQKRLNQJDL-UHFFFAOYSA-N 271.320 3.356 0 50 CGAA CC(C)c1nnc(COc2ccc([C@H]3CCOC3)cc2)o1 190293586 LBMWGOIRWNRZEW-ZDUSSCGKSA-N 288.347 3.276 0 50 CGAA NCCC1CCN(c2ncc(-c3ccccc3)s2)CC1 570455127 MMPHKXMUSOHXLV-UHFFFAOYSA-N 287.432 3.375 0 50 CGAA CC(C)c1nsc(NCCc2c[nH]c3ncccc23)n1 676879439 RUQRPFNIPSIYRC-UHFFFAOYSA-N 287.392 3.192 0 50 CGAA CC(C)N(C)C[C@@H](C)N(C)Cc1cccc2cnccc12 1506400648 GHVMLHXEGLTLBA-OAHLLOKOSA-N 285.435 3.395 0 50 CGAA O=C(O)c1ncoc1-c1ccc(Cl)cc1Cl 107961 GFJOSDQVNCMKER-UHFFFAOYSA-N 258.060 3.347 0 50 CGAA in-vitro Cc1ccc(/C=C/C(=O)NCc2cccs2)cc1 475974 WPDJXPTVWIJORA-CMDGGOBGSA-N 257.358 3.386 0 50 CGAA O=C(NC1CCCC1)c1cc(F)c(F)cc1Cl 3222242 SWKOHRJXVDCABG-UHFFFAOYSA-N 259.683 3.291 0 50 CGAA Oc1cc(C2CCN(C3Cc4ccccc4C3)CC2)ccn1 1772805028 WPQPOMSBRJEXNM-UHFFFAOYSA-N 294.398 3.134 0 50 CGAA Cc1cc2n(CCN3CCCCC3)c3ccccc3n2n1 5024218 GDDBOECPCNVUFJ-UHFFFAOYSA-N 282.391 3.083 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1 13614124 QLBIBVTYUJRJHV-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c1 13745606 UCXYZMQEFKYHFQ-SOUVJXGZSA-N 275.392 3.267 0 50 CGAA CCOC(=O)c1c(-c2ccccc2)nc2cc(C)ccn12 1385261 ZFVHFQJRAAKKTD-UHFFFAOYSA-N 280.327 3.486 0 50 CGAA in-vitro C[C@H]1OCC[C@@]1(C)NC(=O)Nc1ccc(C2CCC2)cn1 333606164 DLEYWNCYLQQFKB-BDJLRTHQSA-N 289.379 3.038 0 50 CGAA C[C@H]1CCC(C)(C)N1C(=O)N[C@H](C)c1cccc(O)c1 918180854 NZLDIOBAEPLOTQ-NWDGAFQWSA-N 276.380 3.426 0 50 CGAA Cc1noc(Cl)c1CC(=O)Nc1cccnc1C1CC1 1262348478 JZOHCVKITLXEOK-UHFFFAOYSA-N 291.738 3.090 0 50 CGAA CC(C)C[C@H](O)C(=O)Nc1ccc(-c2cccc(O)c2)cc1 1144182005 OWYSRYNEEQIGGN-KRWDZBQOSA-N 299.370 3.405 0 50 CGAA CN(CCCc1ccccc1)CCc1ccccn1 279118 DIZJDPABAYVDDA-UHFFFAOYSA-N 254.377 3.189 0 50 CGAA O=C(c1cc(Cl)ccc1F)N1CCOC2(CCCC2)C1 151008105 VWJONDHKUMZNCK-UHFFFAOYSA-N 297.757 3.264 0 50 CGAA CC1(C)CCC(C)(CNC(=O)c2ccnc(O)c2)CC1 334801782 FFGOSAXOCJWNOR-UHFFFAOYSA-N 276.380 3.124 0 50 CGAA O[C@H]1C[C@@H]2CN(Cc3cc(Cl)ccc3Cl)C[C@@H]2C1 1800411493 KOWYSRFFGNGDFI-IWIIMEHWSA-N 286.202 3.196 0 50 CGAA c1ccc(S[C@H]2C[C@H](Nc3nccn4cncc34)C2)cc1 2325854993 COHVKSPRBXSFJV-MQMHXKEQSA-N 296.399 3.465 0 50 CGAA OCc1cccc(Nc2cc(-c3cccs3)ncn2)c1 2325870464 YRXDAAJZYSGSDC-UHFFFAOYSA-N 283.356 3.441 0 50 CGAA CC(C)NC(=O)c1ccccc1-c1nc2ccccc2[nH]1 208423 DVEPLCMVEHTBGH-UHFFFAOYSA-N 279.343 3.368 0 50 CGAA Cc1cc(Cl)cc(C)c1OCCn1ccnc1 213763 HPGLBSZZIJWNOV-UHFFFAOYSA-N 250.729 3.232 0 50 CGAA COc1cccc(NC(=O)N(C(C)C)C(C)C)c1 395415 MDBIVHMNEIPHQS-UHFFFAOYSA-N 250.342 3.346 0 50 CGAA O=C(NCCc1ccccc1)c1c(F)cccc1Cl 439355 MIURRLIWDWWICH-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA COc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1 446054 PTWUIOSQZUKJDX-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA COc1ccc(C)cc1S(=O)(=O)Nc1ccc(C)cc1 583206 PXZOLRSLYCZGPM-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CCc1ccccc1NC(=O)CSc1c(C)n[nH]c1C 1051736 DQEKJXCQEJHBSM-UHFFFAOYSA-N 289.404 3.320 0 50 CGAA Cc1ccc(OC[C@H](O)Cn2c(C)nc3ccccc32)cc1 2550213 UGBRWKNWBZTKQM-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA CC[C@H]1CCc2c(sc(N)c2C(=O)OC(C)C)C1 2746543 GOOBOKVSDZRBAW-VIFPVBQESA-N 267.394 3.410 0 50 CGAA Cc1nc(=NCCc2csc(C(C)C)n2)[nH]c(C)c1C 2356148456 YCGQASLXCLNFSV-UHFFFAOYSA-N 290.436 3.058 0 50 CGAA O=C(NCCSc1ccccn1)c1cccc(Cl)c1 3615898 QAVISWWUBIKGRJ-UHFFFAOYSA-N 292.791 3.257 0 50 CGAA Nc1ccc(Cl)cc1-c1nnc(-c2ccncc2)o1 6697270 SQJXFYAEHOZZSB-UHFFFAOYSA-N 272.695 3.034 0 50 CGAA C[C@H]1CCCCN1C(=O)CSCc1ccc(F)cc1 6701401 CNDLRJVFWKWZLW-LBPRGKRZSA-N 281.396 3.460 0 50 CGAA Cc1cc(C)c(C)c(C(=O)NCC[C@H]2CCCN2C)c1C 55133117 HULGOBRUJSCKJU-MRXNPFEDSA-N 288.435 3.134 0 50 CGAA COc1ccc(-c2ccc(CCC(=O)NC(C)C)o2)cc1 9645740 WPBLPOZFYNPNER-UHFFFAOYSA-N 287.359 3.412 0 50 CGAA c1ccc(-c2ncc[nH]2)c(CN2C[C@H]3CC[C@H]2C3)c1 101980316 ZIAJSWFQTAONPH-JSGCOSHPSA-N 253.349 3.061 0 50 CGAA O=C(Nc1ccnn1Cc1ccccc1)c1cccs1 23142308 KYSRMJDIMJKRLL-UHFFFAOYSA-N 283.356 3.245 0 50 CGAA CC(C)(C)NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 100483654 GVFXUWOGVLCKTC-ASNHAOSHSA-N 269.816 3.479 0 50 CGAA c1cncc([C@@H]2CCCN2Cc2ncc(C3CC3)o2)c1 346965188 BFBYFJOALSJELB-AWEZNQCLSA-N 269.348 3.284 0 50 CGAA C[C@@H]1CCC[C@@H](NC(=O)[C@](C)(c2ccccc2)N(C)C)C1 230118670 HLBKQWNHXCVNLD-KYJSFNMBSA-N 288.435 3.158 0 50 CGAA CC(=O)c1ccccc1NC(=O)CCc1ccc(C)o1 22204488 TYCWVNCIAKJBTN-UHFFFAOYSA-N 271.316 3.362 0 50 CGAA CC(C)(NC(=O)[C@H]1CCCO1)c1cccc2ccccc12 67833364 HXNUMIQDAWGLJH-MRXNPFEDSA-N 283.371 3.370 0 50 CGAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1C[C@H]2C=C[C@H]1C2 123731489 AUXNVKUIWMBGEY-XEZPLFJOSA-N 279.343 3.023 0 50 CGAA O=C(O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 186810 KJSLGQIRTJNTKD-UHFFFAOYSA-N 266.256 3.102 0 50 CGAA Cc1ccc(C)c([C@H]2CN(C(=O)c3ccc[nH]3)[C@@H](C)CO2)c1 172728478 BARCIESRBNGYIN-WMLDXEAASA-N 298.386 3.234 0 50 CGAA COc1ccc2nc(Sc3nccn3C)sc2c1 4629516 UJWZPGNEAHNSOH-UHFFFAOYSA-N 277.374 3.190 0 50 CGAA Cc1cc(CN(C)C)cc(N[C@@H]2C[C@H](C)N(C)C[C@H]2C)c1 253370876 XLQWRAZBFROFPJ-RVKKMQEKSA-N 289.467 3.197 0 50 CGAA CCN(CC)C(=O)Oc1cccc([C@H](C)N(C)C)c1 33969568 GRLIVEWNSBETGE-LBPRGKRZSA-N 264.369 3.150 0 50 CGAA in-vitro COC(=O)CCCN1CCCC[C@@H]1c1ccc(F)cc1 72126436 SPBJWVXVURMDIS-OAHLLOKOSA-N 279.355 3.306 0 50 CGAA COc1ccc([C@H]2CCN(CCc3ccncc3)C2)cc1 155325144 QBQGEVSVGLKQJR-KRWDZBQOSA-N 282.387 3.122 0 50 CGAA CCOc1ccc(CC(=O)Oc2cccc(C=O)c2)cc1 31975868 FYLNFSLMEGJWSI-UHFFFAOYSA-N 284.311 3.046 0 50 CGAA Cc1csc(Cn2ccnc2-c2ccc(C(=O)O)cc2)n1 71748338 VNOUTCOZMLQJRS-UHFFFAOYSA-N 299.355 3.062 0 50 CGAA Cc1ccncc1C(=O)N(C(C)C)C1CC(C)(C)C1 335090728 LCINPXWXIDTFPZ-UHFFFAOYSA-N 260.381 3.429 0 50 CGAA CSCc1noc(-c2cn(C3CCCCCC3)nn2)n1 72120862 JDNCDBDQTIYYNK-UHFFFAOYSA-N 293.396 3.086 0 50 CGAA CC(C)Oc1ccc(-c2ccc(-c3nccn3C)nn2)cc1 215939193 QMWSYVPUCLFOBC-UHFFFAOYSA-N 294.358 3.331 0 50 CGAA O=C(NCc1cccc(-c2cccnc2)c1)c1ccoc1 372062813 LLQCXSDUBMPKDF-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA O=C(c1cncc(Cl)c1)N1CCC[C@H]1c1ccccn1 219777877 MFWHJGLBUQLUGN-AWEZNQCLSA-N 287.750 3.107 0 50 CGAA Cc1nccc(N(C)[C@H]2C[C@H](Oc3ccccc3)C2(C)C)n1 239352328 ABSRFNCGKAPFBO-HOTGVXAUSA-N 297.402 3.467 0 50 CGAA CC(=O)c1ccc2c(c1)CCN(C(=O)c1coc(C)c1)CC2 240668577 HNNRTCOOVUWCOJ-UHFFFAOYSA-N 297.354 3.032 0 50 CGAA CCc1[nH]ccc1C(=O)N1C[C@@H](C)Oc2cc(C)ccc21 286094120 MFWOMDDYNQILGH-GFCCVEGCSA-N 284.359 3.313 0 50 CGAA COc1ccc(Nc2nc(N(C)C)c3ccccc3n2)cc1 41146944 SBLQGRCHFVLCTB-UHFFFAOYSA-N 294.358 3.448 0 50 CGAA Cc1noc([C@@H](C)N(C)Cc2c(C)ccc3ncccc23)n1 97805677 QLTXYBXKPSZIKC-GFCCVEGCSA-N 296.374 3.428 0 50 CGAA c1ccc2nc(-c3ccc(-n4cccn4)cc3)cnc2c1 426678103 LUCCSZNAQAGWEE-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA CNc1cc(C(=O)N2CCC[C@H]2c2ccccc2C)ccn1 96153751 LHXXVLSIBAYHNP-INIZCTEOSA-N 295.386 3.409 0 50 CGAA COCCCN(Cc1ccc(F)cc1)C(=O)[C@H]1CC1(C)C 97772971 YBFMZRXDMNGBCX-OAHLLOKOSA-N 293.382 3.237 0 50 CGAA CCn1ccnc1[C@@H]1CCCN(Cc2cccc(OC)c2)C1 91997241 YLURWNWJRXFHPT-MRXNPFEDSA-N 299.418 3.291 0 50 CGAA CCN(CCCCO)C(=O)Nc1ccc(Cl)c(C)c1 96131544 RGOANZJMVZYZIL-UHFFFAOYSA-N 284.787 3.275 0 50 CGAA CCc1cc(CN2CCc3ccc(F)cc3[C@H]2C)on1 244690859 IYHRPAZJVDRUAQ-LLVKDONJSA-N 274.339 3.495 0 50 CGAA CCCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 299817232 OBLFRFGUZZRECT-AWEZNQCLSA-N 289.375 3.253 0 50 CGAA in-vitro COc1cccc(C)c1NC(=O)N(C)C[C@H]1CCCCO1 299763819 DSSSMAVGPMSVGN-CYBMUJFWSA-N 292.379 3.036 0 50 CGAA Fc1ccc2[nH]c3c(c2c1)CN([C@@H]1CCSC1)CC3 670468719 HJYDTMWTKZTASA-LLVKDONJSA-N 276.380 3.171 0 50 CGAA Cc1ccccc1OC[C@@H]1CCCN(Cc2cc[nH]n2)C1 670461869 IZOCDMOWJKVYLO-OAHLLOKOSA-N 285.391 3.009 0 50 CGAA Cn1cc(-c2ccc(SC(C)(C)C(=O)O)cc2)cn1 685940198 WFCRXWJYUYOXAA-UHFFFAOYSA-N 276.361 3.042 0 50 CGAA O=C([C@H]1C[C@@H]2CCC[C@@H]2C1)N1CCCC[C@@H]1c1cncnc1 1875318667 KXWACANJJBIVHA-JYYAWHABSA-N 299.418 3.357 0 50 CGAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cccc(C3CC3)c2)C1 888077625 MIAAOSUDNRPVGL-IAGOWNOFSA-N 297.402 3.249 0 50 CGAA Cc1nsc(N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1 271883024 MUWQUPOHCUUHRS-NSHDSACASA-N 294.811 3.191 0 50 CGAA Cn1ncc(C2CCC2)c1CN[C@@H]1CCCc2ncccc21 631646991 BJJLQWDLRKRXBY-QGZVFWFLSA-N 296.418 3.250 0 50 CGAA CC[C@@H](CO)NCc1ccc(Cl)c(C(F)(F)F)c1 170086557 HKJFZBVAZDROLR-VIFPVBQESA-N 281.705 3.219 0 50 CGAA Cc1nc(O)[nH]c1C(=O)N1CC(C)(C)C[C@@H]1c1ccccc1 571344541 KDYGEDPDBHQMPU-CYBMUJFWSA-N 299.374 3.037 0 50 CGAA CC(C)(C)c1ncc(C(=O)Nc2ccncc2F)s1 132304625 MUPQKNGFPRRZJO-UHFFFAOYSA-N 279.340 3.227 0 50 CGAA CC(C)(C)CC(=O)NC1CCN(Cc2ccccc2)CC1 12381427 ZSGRHQGIIFHIJM-UHFFFAOYSA-N 288.435 3.203 0 50 CGAA c1ccc(CN2CCC(c3cccnc3)CC2)cc1 167007009 JXVNTEMCQVEZMJ-UHFFFAOYSA-N 252.361 3.461 0 50 CGAA Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1 2448161 MGMVQFSRQAZZRF-VMPITWQZSA-N 298.371 3.057 0 50 CGAA Cc1nc(C)c(-c2ccc([C@H]3CNC(=O)C3)cc2)s1 1875243056 NPFJLSKKTOUGGU-CYBMUJFWSA-N 272.373 3.030 0 50 CGAA Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 63478 PABVEFOBZBIMQV-UHFFFAOYSA-N 258.268 3.335 0 50 CGAA in-vitro CCOc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O 100513024 IQWYXBOVYBMVQM-OKILXGFUSA-N 299.370 3.321 0 50 CGAA CCCCSC[C@@H](O)COCc1ccccc1 23115134 IPJHGPWWZIGYNR-AWEZNQCLSA-N 254.395 3.097 0 50 CGAA CCC[C@@H](C(=O)Nc1nnc2n1CCCC2)c1ccccc1 162799939 ZCUCEFJIIVDENV-CQSZACIVSA-N 298.390 3.137 0 50 CGAA CC(=O)Nc1cccc2c1CCCN2C(=O)CCC1CC1 265169678 IGRSKIPVGUZLMR-UHFFFAOYSA-N 286.375 3.114 0 50 CGAA CC(C)NCCOCCOc1cc(Cl)ccc1Cl 5481839 MVXSVEIXQWITEP-UHFFFAOYSA-N 292.206 3.387 0 50 CGAA CC1CCC(CN(C)C(=O)CCCCCCN)CC1 170677832 RHDLSGQFICDPKU-UHFFFAOYSA-N 268.445 3.180 0 50 CGAA NCCc1nc2ccccc2n1CC1CCCCC1 203471990 OQIAMEBOFHFBBK-UHFFFAOYSA-N 257.381 3.118 0 50 CGAA Cc1cc(C)nc(Nc2nc(C)c3ccccc3n2)n1 276487 AMMDORBKYVQKRJ-UHFFFAOYSA-N 265.320 3.089 0 50 CGAA CNC(=S)Nc1ccccc1Oc1ccccc1 306992 KULZGDIVYIKWID-UHFFFAOYSA-N 258.346 3.395 0 50 CGAA COc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1 408593 PBLIMHKFERAIEH-UHFFFAOYSA-N 285.387 3.250 0 50 CGAA Cc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 451142 DFPWRWSTKBZPES-UHFFFAOYSA-N 269.344 3.032 0 50 CGAA Cc1ccc(N2CC(=O)N(Cc3ccccc3)C2=S)cc1 465411 GYBIMYXHRURYEE-UHFFFAOYSA-N 296.395 3.129 0 50 CGAA C[C@H]1CCCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)C1 473869 NXZZWTCJHRYAFM-NWDGAFQWSA-N 281.783 3.366 0 50 CGAA Cc1cccc2nc(CNc3ccc(F)cc3)cn12 1075559 JIQAHVRXYGBFEU-UHFFFAOYSA-N 255.296 3.394 0 50 CGAA Cc1cc(C)nc(SCc2ccccc2C(=O)O)n1 3366282 XOAMWXDLWBTICO-UHFFFAOYSA-N 274.345 3.084 0 50 CGAA CCn1ccnc1[C@@](O)(c1ccccc1)c1ccc(C)cc1 4663947 CLFMHZJKJFHFKN-LJQANCHMSA-N 292.382 3.496 0 50 CGAA Cc1ccc(OCC(=O)N2CCCCCCC2)cc1 6726641 FCMDAGDLMMHXLB-UHFFFAOYSA-N 261.365 3.167 0 50 CGAA CCc1ccc(O[C@@H](C)C(=O)Nc2nccs2)cc1 6747116 RWXWKJUFFYWILF-JTQLQIEISA-N 276.361 3.112 0 50 CGAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 7886015 UZZVAEUKKBXWKZ-KRWDZBQOSA-N 294.354 3.424 0 50 CGAA O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCC2 8649033 YMWKPEMDJSXQAU-UHFFFAOYSA-N 292.791 3.204 0 50 CGAA CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2C1 100846197 XXDHNSKORHFRAY-NEPJUHHUSA-N 289.762 3.494 0 50 CGAA Cc1ccc(SCCC(=O)Nc2nnc(C)s2)cc1 9224893 LWQWOTTXOABGAI-UHFFFAOYSA-N 293.417 3.276 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1ccc(COC)o1 55036725 NYADGXLQEQFDCP-UHFFFAOYSA-N 291.347 3.462 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 103477250 LRYOEERZOKOHLI-VGWMRTNUSA-N 287.403 3.376 0 50 CGAA COc1ccc(-c2nn3c(C)cc(C)nc3c2C)cc1OC 10493561 CQSAEFFAPCRPHZ-UHFFFAOYSA-N 297.358 3.339 0 50 CGAA Cc1cccc([C@@H]2CCCN(CCCc3nnc(C)[nH]3)C2)c1 20913401 FOEMUJFQYCGYNO-QGZVFWFLSA-N 298.434 3.234 0 50 CGAA COc1cc(N)ccc1-c1cc2ccccc2oc1=O 157140 ZNTKIICGKNNUHH-UHFFFAOYSA-N 267.284 3.051 0 50 CGAA biogenic Cn1c(N2CCC[C@@H]2c2cccnc2)nc2ccc(F)cc21 431032877 FJRYOSCYCRFDPK-OAHLLOKOSA-N 296.349 3.449 0 50 CGAA CC[C@H](NC(=O)c1ccc2oc(C)cc2c1)C1CC(O)C1 219592748 OBHMZDPLIYDYBE-ZALBZXLWSA-N 287.359 3.021 0 50 CGAA OCc1ccccc1-c1ccc(-c2ccc(F)cc2)nn1 216540837 HSLQTQZBNAUQGE-UHFFFAOYSA-N 280.302 3.442 0 50 CGAA CC1(C)CN(c2nc(C(F)(F)F)cs2)[C@@H]2COC[C@@H]21 334624904 PNWHMWDRIONCEP-JGVFFNPUSA-N 292.326 3.023 0 50 CGAA CC(C)n1ccnc1[C@@H]1CCCN(c2ccccn2)C1 95357518 ODUDVFHMMHFZRC-CQSZACIVSA-N 270.380 3.243 0 50 CGAA COC1=C(C)[C@H]2C[C@@](O)(C3=CCCCO3)[C@H]1CC2(C)C 257357805 PYYDGVCNDDFUNR-IGCXYCKISA-N 278.392 3.398 0 50 CGAA CN1CCC(Cc2ccccc2)(Cc2ccccc2)C1=O 261361193 ZJLCMCQKDKMAKM-UHFFFAOYSA-N 279.383 3.320 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc([C@@H](C)O)cc2)c(C)c1 585655910 OUGXDQGAWMYPJU-CQSZACIVSA-N 299.370 3.374 0 50 CGAA Cc1nccc(C2CCN(Cc3ccsc3)CC2)n1 670458013 LQKLZBOABRYXBG-UHFFFAOYSA-N 273.405 3.226 0 50 CGAA CC[C@H](NC(=O)[C@H](CC(C)C)NC)c1ccc(F)cc1 1875277821 HGSACSCQELJVOJ-GJZGRUSLSA-N 280.387 3.027 0 50 CGAA CN(CCc1cccnc1)c1cc(-c2ccccc2)[nH]n1 1875258664 YSDRLDJFOOXYQI-UHFFFAOYSA-N 278.359 3.151 0 50 CGAA CCc1cc(C(=O)N2CC[C@H](Cc3ccccc3)[C@@H]2C)on1 1875293645 XQNCYOXEYKRTLY-DZGCQCFKSA-N 298.386 3.330 0 50 CGAA Cc1cc(CNCc2cc3cc(C)c(C)cc3o2)n[nH]1 1560350026 FSXUIOPDOCTYOO-UHFFFAOYSA-N 269.348 3.371 0 50 CGAA CCCn1c(C)nc2cc(NC(=O)c3cc[nH]c3)ccc21 952966209 UOJWMUYRRUOCMG-UHFFFAOYSA-N 282.347 3.335 0 50 CGAA CC(=O)Nc1cccc(-c2nc3c(s2)CCC3)c1 888097659 WSAUIOLKZSFKFA-UHFFFAOYSA-N 258.346 3.257 0 50 CGAA c1cncc([C@@H]2N(c3ncnc4[nH]ccc34)CC23CCC3)c1 1336726033 MYGLBPUTAPWSQD-AWEZNQCLSA-N 291.358 3.085 0 50 CGAA Cn1c(SCCCN2CCCCC2)nnc1C1CCC1 170604490 SBPYZKVKZLWEOZ-UHFFFAOYSA-N 294.468 3.051 0 50 CGAA C[C@H](c1ccoc1)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 170601040 OYLIHUPAWXZBTM-OCCSQVGLSA-N 294.395 3.330 0 50 CGAA COc1cc(C(=O)Nc2nc(Cl)ccc2O)ccc1C 188363474 CCDZCAYTHKKNNK-UHFFFAOYSA-N 292.722 3.010 0 50 CGAA COC(=O)CCc1csc(-c2sccc2C)n1 194422892 RLMWMMZERIGGAQ-UHFFFAOYSA-N 267.375 3.286 0 50 CGAA Cc1cc(C)n(C[C@H](C)NCCSc2ccccc2)n1 1506424287 INOAVRWUPRBSPO-AWEZNQCLSA-N 289.448 3.270 0 50 CGAA CC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1 211236178 GAUKNFKNSBMOLU-UHFFFAOYSA-N 268.744 3.028 0 50 CGAA CCSc1nnc(NC(=O)/C=C/c2ccc(C)o2)s1 476785 UARQKLQIKPGNHJ-VOTSOKGWSA-N 295.389 3.203 0 50 CGAA C[C@@H]1SCCn2c(-c3ccc(Cl)s3)nnc21 1857691098 YZXGFBGPEXTLMJ-LURJTMIESA-N 271.798 3.468 0 50 CGAA COCC1(Cc2nc(-c3cc(C)cc(F)c3)no2)CC1 584529464 ILQVBBKCFIKDRO-UHFFFAOYSA-N 276.311 3.153 0 50 CGAA Cc1[nH]nc(Cc2ccc(CN(C)C)cc2)c1Cl 1772706257 IJPHZZPHTVJIJH-UHFFFAOYSA-N 263.772 3.024 0 50 CGAA CN(C)CCNCCOc1ccc(Cl)c2ccccc12 20418841 ODNVXZWRUCLYJI-UHFFFAOYSA-N 292.810 3.023 0 50 CGAA CC(C)CC(=O)Nc1nnc(COc2ccccc2)s1 5380405 IBZISCVXPSSDQD-UHFFFAOYSA-N 291.376 3.102 0 50 CGAA CC(C)(C)c1ccc(O)c(I)c1 15022239 DTNQNHHVSJPDSG-UHFFFAOYSA-N 276.117 3.294 0 50 CGAA in-vitro C[C@@H](N[C@@H]1Cc2ccccc2[C@H]1N)c1ccc(Cl)cn1 902437424 HRAAAOFWPPSRLM-UHNFBRDESA-N 287.794 3.010 0 50 CGAA Cc1ccc(C(=O)NC2(CC(=O)O)CCC2)c(Cl)c1C 909071817 ZXPSJNOJOCRHCD-UHFFFAOYSA-N 295.766 3.084 0 50 CGAA Cc1[nH]c2ccc(C(=O)N[C@@H]3COC4(CCC4)C3)cc2c1C 855671821 RIGQQVGKCSOONB-AWEZNQCLSA-N 298.386 3.226 0 50 CGAA CN(Cc1cnc(C(F)(F)F)s1)Cc1nccs1 225580415 CUDWMCBCTUDLBR-UHFFFAOYSA-N 293.339 3.250 0 50 CGAA Cc1c(CN[C@@H]2CCO[C@@H](C)C2)n(C)c2ccccc12 235718483 LAJDLJYEBXLCSU-GXTWGEPZSA-N 272.392 3.144 0 50 CGAA CO[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)ccn2)C1 301800112 VUCDXEQDHZPWNT-WDEREUQCSA-N 274.286 3.470 0 50 CGAA Cc1[nH]nc(CNc2nc(C(F)(F)F)cs2)c1C 1337958241 VEANONJRRCSBQY-UHFFFAOYSA-N 276.287 3.114 0 50 CGAA Cn1cc(-c2ccc3ccc(O)cc3c2)c2c(O)ncnc21 2325863026 QVNJHQJNGXKJSA-UHFFFAOYSA-N 291.310 3.200 0 50 CGAA Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O 1490 LLECMGGNFBKPRH-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA biogenic,world COc1ccc(NC(=O)COc2ccccc2C)cc1 38416 JYEADRPBCNYOPB-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA CCOC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 236491 GDOIAXSRNZFHOU-UHFFFAOYSA-N 281.783 3.115 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cccc(F)c2)c1 437229 NFFRVOLIZNJTNS-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA COc1ccc(CC(=O)NC2C3CC4CC(C3)CC2C4)cc1 451927 MTPURAZIFQOZHQ-UHFFFAOYSA-N 299.414 3.179 0 50 CGAA CN(C(=O)CSc1ccccc1)c1ccccc1 860214 PZCXIYOVFNBTFF-UHFFFAOYSA-N 257.358 3.442 0 50 CGAA C[C@H](Oc1ccccc1F)C(=O)N(C)Cc1ccccc1 2822662 RXSVPNKBMLNRDJ-ZDUSSCGKSA-N 287.334 3.252 0 50 CGAA Cc1nc(CNc2c(C)c(C)nc3ccnn23)sc1C 2356168653 MESDDYLBCQASSM-UHFFFAOYSA-N 287.392 3.032 0 50 CGAA CC(C)COc1ccccc1-c1cnc2cnccn12 2356169096 KOKABYZNMAAPRY-UHFFFAOYSA-N 267.332 3.431 0 50 CGAA CC(C)(C)CN[C@@H](CO)C12CC3CC(CC(C3)C1)C2 4645132 ZKSWSDRTIKENEQ-RDVIWEACSA-N 265.441 3.199 0 50 CGAA CCOc1ccccc1NC(=O)[C@@H]1COc2ccccc2C1 8113976 MDHJDLLKBWLYBQ-AWEZNQCLSA-N 297.354 3.275 0 50 CGAA O=C1CC[C@@]2(c3ccccc3)Nc3ccccc3CN12 9937094 SOKNRZIPTGSPIZ-QGZVFWFLSA-N 264.328 3.088 0 50 CGAA biogenic O=C(O)C[C@H](NC(=O)Nc1ccccc1)c1ccccc1 4689426 XLRSVLZXVOMJPT-AWEZNQCLSA-N 284.315 3.024 0 50 CGAA CCc1ccc(C(=O)N(CC)Cc2ccncc2)s1 6715326 YTCOVSDBXADDCX-UHFFFAOYSA-N 274.389 3.368 0 50 CGAA N=C(O)[C@H]1CCCN1C(=O)c1ccc(C2CCCC2)cc1 329816179 FJRLTLIXMXPHLX-OAHLLOKOSA-N 286.375 3.484 0 50 CGAA CCC[C@@H](C(=O)N1CCCC[C@@H]1c1ncon1)C(C)C 158245667 VBARHCZKMLGRBB-CHWSQXEVSA-N 279.384 3.196 0 50 CGAA CSc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C)cc1 43164434 PDAYATZXUZFRMY-CZUORRHYSA-N 276.449 3.077 0 50 CGAA C[C@@H]1CC[C@@](C)(/C=C/c2nc(-c3nc[nH]n3)no2)C1(C)C 333932682 GZFJEWMRNGCEAS-FQFDBCNKSA-N 287.367 3.330 0 50 CGAA Cc1cc(-c2ccccc2C(N)=O)nc(-c2ccccc2)n1 426612602 RQJKOALFAYRZRC-UHFFFAOYSA-N 289.338 3.218 0 50 CGAA CCOC(=O)Cc1ccc2nc(Cl)sc2c1 221285788 LDSBFLRPTGHFAC-UHFFFAOYSA-N 255.726 3.055 0 50 CGAA Cc1nc(-c2ccc(F)cc2)sc1-c1ccnc(N)n1 221597066 VVCYCYMPOJZGMM-UHFFFAOYSA-N 286.335 3.297 0 50 CGAA CN(Cc1cscn1)C(=O)c1cnoc1-c1ccccc1 426497381 UCBLISVKUUFIPC-UHFFFAOYSA-N 299.355 3.070 0 50 CGAA CC(=O)c1sc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)nc1C 252427602 SFZLZJMOYCFWRG-DCAQKATOSA-N 278.377 3.029 0 50 CGAA Cc1nn(C)cc1CN(C)Cc1ccc2cccc(F)c2n1 670453654 NYYRHAXFEWNRAY-UHFFFAOYSA-N 298.365 3.048 0 50 CGAA Cc1nnc([C@H](C)N2CCC[C@@H](c3ccncc3)CC2)o1 952880990 FQVWIEFJHLWHIE-GXTWGEPZSA-N 286.379 3.104 0 50 CGAA Cc1cccc(C)c1NC(=O)NCC1(Br)CC1 952963176 DMYDADWGNRAAHR-UHFFFAOYSA-N 297.196 3.352 0 50 CGAA C[C@@H](c1cccnc1)N(C)Cc1ccnn1-c1ccccc1 952965718 ADTFRQIORRQDBS-HNNXBMFYSA-N 292.386 3.460 0 50 CGAA O=C(O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1 39927829 JBAJBPRCHPGONU-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA in-vitro Cc1cc(C(F)(F)F)nn1[C@H]1CCOC(C)(C)C1 634621190 BLYXYQBLGUZOLX-VIFPVBQESA-N 262.275 3.340 0 50 CGAA O=C(NC[C@@H]1CCCC1=O)c1cc2cc(Cl)ccc2o1 189972349 RTRAWZZGBTUEEW-VIFPVBQESA-N 291.734 3.185 0 50 CGAA CCCNc1ccc(CNC(=O)c2scnc2C)cc1 193012614 CYNMSWJJDSVTRY-UHFFFAOYSA-N 289.404 3.203 0 50 CGAA Cc1cc(N[C@@H]2CCCN(C)C2)nc2ccc(F)cc12 1506420122 VEGVSAPWJFASLY-CYBMUJFWSA-N 273.355 3.188 0 50 CGAA Cc1nc(C(C)(C)NC(=O)CC2(C)CCCCC2)no1 407976166 JPCDLMRZSWJJIG-UHFFFAOYSA-N 279.384 3.090 0 50 CGAA Cc1cc(O[C@@H](C)c2nnc(S)n2C)ccc1Cl 2526672 ZXHFGWLUKGNGMI-QMMMGPOBSA-N 283.784 3.206 0 50 CGAA in-vitro COc1ccc(COc2cncc(Br)c2)cc1 16124312 MWACELUBXQATRJ-UHFFFAOYSA-N 294.148 3.432 0 50 CGAA in-vitro CCn1ccc2cc(CN3CCC[C@@H]3C3(O)CC3)ccc21 1772814503 COGSVIKECRHIOP-QGZVFWFLSA-N 284.403 3.151 0 50 CGAA C[C@@H]1C(=O)[C@H](C)[C@H](c2ccco2)N[C@@H]1c1ccco1 13400027 DJJVQCGLMLNPSW-IOQCUFBNSA-N 259.305 3.100 0 50 CGAA Cc1ccccc1CS(=O)(=O)Nc1ccccc1F 16578938 WOLWQNZTWHWTFH-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA O=C(O)c1ccccc1-c1nccn1C1(C2CC2)CC1 1857674873 BLIWDGMUQIKIHE-UHFFFAOYSA-N 268.316 3.147 0 50 CGAA CN1CCC(n2ccnc2-c2cc(F)cc(F)c2)CC1 1857675358 UVKDLFBOQSHFKK-UHFFFAOYSA-N 277.318 3.095 0 50 CGAA COc1cc(Cl)cc2cc(C(=O)N3CC=CC3)oc12 1857704340 OKTQEOHVZGDGTQ-UHFFFAOYSA-N 277.707 3.107 0 50 CGAA Cc1ccccc1-c1nc(CN2CCCC[C@H]2C)no1 109530620 DUDJEMCGMPKXBP-CYBMUJFWSA-N 271.364 3.419 0 50 CGAA CCc1cc(C)c(C(=O)N2CC[C@@H](CN)c3ccccc32)o1 639066507 WKTCNMNAFYAYMK-ZDUSSCGKSA-N 298.386 3.243 0 50 CGAA c1ccc(N2CCC(Nc3ncnc4[nH]ccc34)CC2)cc1 263780808 LMURXOGIPBVYEE-UHFFFAOYSA-N 293.374 3.039 0 50 CGAA C[C@@H]1c2ccsc2CCN1C(=O)[C@H]1CSCCS1 849199707 VZRWORZCGRGQCO-BXKDBHETSA-N 299.486 3.042 0 50 CGAA C[C@H]1c2ccccc2CN1c1ncc(Br)cn1 253417686 HGLYSEALKDCQAP-VIFPVBQESA-N 290.164 3.320 0 50 CGAA Cc1ccc(OC[C@H](O)CN[C@@H](C)C(C)(C)C)c(C)c1 32581844 OCBSYVLVUYVYTD-LSDHHAIUSA-N 279.424 3.067 0 50 CGAA Cc1cccc(C(=O)N2CCCC[C@H]2CC(=O)O)c1Cl 160228309 NXPSQRHUJABCMO-NSHDSACASA-N 295.766 3.118 0 50 CGAA c1csc(-c2nc(CN3CC4(CCOC4)C3)cs2)c1 294081526 RAPYCTQZTADMPQ-UHFFFAOYSA-N 292.429 3.094 0 50 CGAA CCCCOP(=O)(CCC(=O)OC)OCCCC 3127762 VSISBOCSADOYKD-UHFFFAOYSA-N 280.301 3.376 0 50 CGAA COc1ccccc1CNc1ccc(N2CCOCC2)cc1 170788 XPALNZLMEGAEFT-UHFFFAOYSA-N 298.386 3.144 0 50 CGAA COc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1 198429 JTDIEDQRYAXLPI-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA COc1ccccc1NC(=O)CCN1C[C@H](C)C[C@@H](C)C1 253988 IPFUXRKOKQMRLZ-ZIAGYGMSSA-N 290.407 3.002 0 50 CGAA COc1ccc(-c2ccc(OC)c(OC)c2)cc1OC 400267 ZADYUYOJVLZYAQ-UHFFFAOYSA-N 274.316 3.388 0 50 CGAA CNC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1 448020 NKSJSQOMIUMNBT-UHFFFAOYSA-N 292.342 3.041 0 50 CGAA COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O 1066750 NFQRAOAGEVHPQA-UHFFFAOYSA-N 291.734 3.235 0 50 CGAA CSc1nnc(-c2ccccc2O)n1-c1ccccc1 1067555 NFEPEHYQTDIYCQ-UHFFFAOYSA-N 283.356 3.362 0 50 CGAA CC[C@H]1SC2=NCCCN2[C@]1(O)c1ccc(Cl)cc1 2168128 LDANTHOBDWOYSD-OCCSQVGLSA-N 296.823 3.072 0 50 CGAA Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)no1 2465491 VOUVYMDWHRXKES-UHFFFAOYSA-N 287.250 3.029 0 50 CGAA CCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)cnn2c1=O 2497539 CTUKCNDSZGSBJN-UHFFFAOYSA-N 287.750 3.214 0 50 CGAA CC[C@H](C(=O)NCCCN(CC)CC)c1ccccc1 2756172 DDTCBXVTEDGSHI-INIZCTEOSA-N 276.424 3.028 0 50 CGAA CCc1ccccc1NC(=O)COc1cccc(OC)c1 4542002 FIBFQKXFYNRTCT-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA Cc1ccc(OCC(=O)NCCCc2ccccc2)c(C)c1 4953854 WMFVFVXJKPLSQO-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA COc1cccc(NC(=O)NCc2ccc(F)cc2)c1 6741338 ADAAUQXIHWBUMZ-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA O=C(CCC1CCCCC1)Nc1ccc(O)cc1C(=O)O 9581570 YOVGDQNSTCYCMF-UHFFFAOYSA-N 291.347 3.389 0 50 CGAA CCOC(=O)c1csc(Nc2cc(F)cc(F)c2)n1 112209990 IIBBLULJKQNNMF-UHFFFAOYSA-N 284.287 3.342 0 50 CGAA COc1ccc(Cl)cc1-c1ncnc2[nH]ccc12 67714430 WYXKFBRJGPNJLH-UHFFFAOYSA-N 259.696 3.287 0 50 CGAA CCc1csc(CNC2CCC3(CCNCC3)CC2)n1 67954375 VYTBVZFUMRKGJP-UHFFFAOYSA-N 293.480 3.108 0 50 CGAA CCCC[C@@H](CCC)NC(=O)[C@@H](N)c1c(F)cccc1F 423271557 XZVXREIDSKMOQO-ABAIWWIYSA-N 298.377 3.440 0 50 CGAA CO[C@H]1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1 170488937 XHGXXFBJNGADFB-KRWDZBQOSA-N 297.354 3.340 0 50 CGAA CCc1cc([C@@H]2CCCN2C(=O)NCc2ccccc2)on1 64985136 NNWMBFVNUCDHFU-HNNXBMFYSA-N 299.374 3.284 0 50 CGAA Cn1nc(CSc2ccccc2)c(C=O)c1Cl 168683 JYXOYVVIFLGTRT-UHFFFAOYSA-N 266.753 3.178 0 50 CGAA CCc1cccc(NC(=O)c2c(Cl)c(C)nn2C)c1 371269 PLAGRESWALKBEA-UHFFFAOYSA-N 277.755 3.197 0 50 CGAA NC(=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1 437504 VQPUSIQKYOCUMK-ZDUSSCGKSA-N 260.724 3.098 0 50 CGAA CNc1ncc(C(=O)c2ccc(Br)cc2)s1 1395938 YALMKAJOGCWREK-UHFFFAOYSA-N 297.177 3.178 0 50 CGAA CCSCCNC1(c2noc(C(C)C)n2)CCCC1 173700797 FLRSDCGFZYZCAH-UHFFFAOYSA-N 283.441 3.305 0 50 CGAA C[C@H]1CC(=O)N(c2ccccc2)N(c2ccccc2)C1=O 71771991 QVCQWARINJXXIC-ZDUSSCGKSA-N 280.327 3.008 0 50 CGAA CC1=CCC[C@@H](C)[C@H]1CN[C@@H]1CC[C@H](C(=N)O)C1 333501587 CQMAVHFMKJFSRZ-RQJABVFESA-N 250.386 3.272 0 50 CGAA COc1cccc([C@@H](C)Nc2cc(C)nc3ccnn23)c1 72418890 MNIQMWNDLBRMSP-GFCCVEGCSA-N 282.347 3.219 0 50 CGAA CC[C@@H](Nc1ccnc2ccccc12)[C@H]1C[C@@H](O)C1 222662364 FXCCEKPJTXIRRN-YRGRVCCFSA-N 256.349 3.196 0 50 CGAA CC(C)(C)n1cc(Br)c(Br)n1 95495604 KAAHZPNICIZVMO-UHFFFAOYSA-N 281.979 3.163 0 50 CGAA OC[C@H]1CC[C@H](CNc2nccc(C3CCCC3)n2)CC1 247759870 GPWLUHASXCBUIO-HDJSIYSDSA-N 289.423 3.345 0 50 CGAA COc1cccc2cc(O)n(C(=O)OC(C)(C)C)c12 261493456 BKNMAIMKHIFUAL-UHFFFAOYSA-N 263.293 3.139 0 50 CGAA Fc1ccc2nc(C(F)(F)F)c(Br)n2c1 261508817 XFZKQGDWMJJGOX-UHFFFAOYSA-N 283.022 3.255 0 50 CGAA Cc1ccc([C@H](C)CCN(C)CCCn2cccn2)o1 670437704 UXCAGNLIPBMEBC-CQSZACIVSA-N 275.396 3.300 0 50 CGAA CCO[C@@H](C)c1nccn1Cc1cnc(O)c2ccccc12 1875282111 NJGRLQULMYGEEM-LBPRGKRZSA-N 297.358 3.283 0 50 CGAA CN(C)Cc1ccc([C@H]2CCCN2C(=O)C2CC=CC2)cc1 952983328 UFSZUGUAJAWYSH-GOSISDBHSA-N 298.430 3.378 0 50 CGAA O=C(N[C@H]1CCOC12CCCCC2)c1cccc2[nH]ccc12 888302755 CZULYTGXWXHTQA-INIZCTEOSA-N 298.386 3.390 0 50 CGAA CC(C)(C)OC(=O)N1CCc2cc(Br)cnc21 95495629 BLZNAQTULDRLRP-UHFFFAOYSA-N 299.168 3.142 0 50 CGAA in-vitro Cc1ccc2nc([C@H]3CCCN3c3nccc(C)n3)[nH]c2c1 408513156 PVGRKEVABLESQW-OAHLLOKOSA-N 293.374 3.311 0 50 CGAA C[C@@H](NC[C@@H]1CCC=CO1)c1ccccc1-n1cccn1 188573622 PPNIDRFTOQEJNF-CABCVRRESA-N 283.375 3.216 0 50 CGAA c1cc(CN2CCCC3(CCOCC3)C2)cs1 97495323 KVVWQZQDUGIQFY-UHFFFAOYSA-N 251.395 3.141 0 50 CGAA CC(C)(c1nc(-c2cccc(F)c2)cs1)S(C)(=O)=O 929084813 NFTBFGZLZNWXLO-UHFFFAOYSA-N 299.392 3.229 0 50 CGAA CCCC[C@H]1CN(c2noc(C3CC3)n2)C[C@@H](C2CC2)O1 1616083259 FKYCJPXLSZAZLS-KBPBESRZSA-N 291.395 3.121 0 50 CGAA COCCCNCCCOc1ccc(Cl)cc1C 5024214 TVCRWLOQOSMMQZ-UHFFFAOYSA-N 271.788 3.043 0 50 CGAA Cc1nnc(NC(=O)c2csc(C(C)C)c2)s1 13746583 LZKHFNQTZXFOCN-UHFFFAOYSA-N 267.379 3.284 0 50 CGAA Cc1ccc(CS(=O)(=O)NC2CCCCCC2)cc1 16579285 RJTVJVGRBYLDNX-UHFFFAOYSA-N 281.421 3.137 0 50 CGAA CC[C@H](Oc1ccccc1Cl)C(=O)N1CCCC1 19933839 MQEMEDVEGHCKFO-LBPRGKRZSA-N 267.756 3.120 0 50 CGAA Cc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12 2521461 PKWANJSPDQLZCC-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA in-vitro O=C(NCc1cccnc1)N[C@@H]1CCCc2cc(F)ccc21 125411251 DZIZMTJQCSLBHJ-MRXNPFEDSA-N 299.349 3.098 0 50 CGAA Cc1c(N[C@H]2COCC2(C)C)cnn1-c1ccccc1 926109921 QJOLPPZSTPWOPG-HNNXBMFYSA-N 271.364 3.018 0 50 CGAA CCOc1ccc(C(=O)NC2CCCC2)cc1OCC 503980 LVWAZEFUCGWDLT-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA Clc1ccccc1N1CCN(C[C@@H]2CCCCO2)CC1 20538913 CZJBWSNIYXTZRG-AWEZNQCLSA-N 294.826 3.031 0 50 CGAA Clc1cccc(-c2cn[nH]c2[C@H]2CCCNC2)c1 252516460 SQCCIRGQRAUKTN-NSHDSACASA-N 261.756 3.197 0 50 CGAA Fc1cccc(-c2n[nH]cc2CNC2CCCC2)c1 2325773917 YZZVAIGDWHHEAV-UHFFFAOYSA-N 259.328 3.248 0 50 CGAA COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 127313 XDNFQDBULRCKNM-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA C[C@H](c1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O 190965 RPWYIIJBPSXZQV-SNVBAGLBSA-N 292.294 3.185 0 50 CGAA Cc1ccc(C)c(OCc2nc(-c3cccnc3)no2)c1 376906 BNGVTRWPELQGMD-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA O=C1CCCC[C@@H]1[C@H](O)c1ccc(Br)cc1 450543 GZGMNLNQWODJCF-WCQYABFASA-N 283.165 3.242 0 50 CGAA Cc1ccc(C)c(NC(=S)NC(=O)Cc2ccccc2)c1 456013 PTLLLSCLEKFWET-UHFFFAOYSA-N 298.411 3.359 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ccccc2N)CC1 2553891 BSLRAYZVIBFRQQ-UHFFFAOYSA-N 276.380 3.383 0 50 CGAA CN(C)CCOCCOc1ccc(Cl)c2ccccc12 2824063 FSQNAXGZOIOEFD-UHFFFAOYSA-N 293.794 3.450 0 50 CGAA CCN(CC)CCOCCOc1cc(C)ccc1C 2896686 SVUAKRPSEFYADM-UHFFFAOYSA-N 265.397 3.041 0 50 CGAA Cc1cccc(-c2noc(C(=O)NCc3cccs3)n2)c1 6744096 MNBSNRMDOGGFOF-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA CCc1cc(NC(=O)c2ccncc2F)ccc1C 311476322 JPLRRMMEAPBORQ-UHFFFAOYSA-N 258.296 3.344 0 50 CGAA C[C@@H](CC[C@H]1CCCO1)NC(=O)CO[C@H]1CCC[C@@H](C)C1 248017378 LDIQDBNCHDTLCV-QXSJWSMHSA-N 297.439 3.046 0 50 CGAA O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1 359757 YSSBJODGIYRAMI-IAGOWNOFSA-N 259.393 3.170 0 50 CGAA biogenic,investigational Cc1nnc(-c2ccccc2-c2ccc3c(c2)OCCO3)o1 32541600 ZBWXZWUBEZMFDH-UHFFFAOYSA-N 294.310 3.483 0 50 CGAA COc1ccc2c(c1)CCC[C@@H]2N(C)Cc1n[nH]cc1C 356084858 LTYSLSZJCMHNDK-KRWDZBQOSA-N 285.391 3.236 0 50 CGAA CCCCCCNC(=O)N1CCN(c2ccccc2)CC1 2513675 OQQAWZZVGZYANS-UHFFFAOYSA-N 289.423 3.099 0 50 CGAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc2c(c1)OCO2 71282933 ZJJQMFSUSWCKGZ-NSHDSACASA-N 299.330 3.316 0 50 CGAA O=C(NCCCN1CCc2ccccc21)Nc1ccccc1 72437140 ACZBLFDMXCHXQR-UHFFFAOYSA-N 295.386 3.261 0 50 CGAA Cc1ccoc1-c1nn2c(Cc3ccccc3)nnc2s1 71730239 ZVRQHWQDBPBWDQ-UHFFFAOYSA-N 296.355 3.345 0 50 CGAA CC1=CC[C@]23CCCCC[C@@]2(C1)CS(=O)(=O)C3 44143751 BUWAVFMSSBOUBN-UONOGXRCSA-N 254.395 3.092 0 50 CGAA Cc1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)ccn1 426501924 UDVYERAVKSDJFQ-HNNXBMFYSA-N 282.387 3.450 0 50 CGAA O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1 41384497 UXXNNWUEMMTZOB-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA Cc1ccc2c(C)c(C(=O)Nc3cc(C)nn3C)oc2c1 238923898 QDVYPXMUMUVKEJ-UHFFFAOYSA-N 283.331 3.344 0 50 CGAA CN(C)Cc1ccc(-c2ccc(CN3CCCC3)cn2)cc1 97632143 IEPJCMAAIDGTAY-UHFFFAOYSA-N 295.430 3.406 0 50 CGAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2nccn2C)C1 91305195 ZJTVDLFQGHDKRN-QGZVFWFLSA-N 289.423 3.295 0 50 CGAA C[C@](O)(Cc1nc(-c2ccccc2)no1)c1ccccc1 184360033 XYMSENZDVZGGQQ-KRWDZBQOSA-N 280.327 3.187 0 50 CGAA O=C(O)[C@@H](c1c[nH]c2cccc(F)c12)C(F)(F)F 255187944 HUXJTBCPXISCFM-SECBINFHSA-N 261.174 3.038 0 50 CGAA CCCCCc1nc([C@H](C)OC)n(-c2ccncc2)n1 822859151 VHNTULUTEZUEJD-LBPRGKRZSA-N 274.368 3.102 0 50 CGAA CC[C@@H](CCN)C(=O)N[C@@H](C)c1cccc2ccccc12 1875281402 SXBMFYPTSBALCA-KBPBESRZSA-N 284.403 3.392 0 50 CGAA NC(=O)c1ccnc(N[C@@H]2CC[C@H](c3ccc(F)cc3)C2)c1 1875262496 UUUYWTPPPVDHRP-SWLSCSKDSA-N 299.349 3.068 0 50 CGAA Cc1ccc([C@H](C)Cc2noc(-c3cncn3C)n2)cc1 1875379423 UULDCXPDRANEGT-GFCCVEGCSA-N 282.347 3.125 0 50 CGAA CC[C@@H](NCc1scnc1C)c1ccc(OC)cn1 888098692 OSHUBLFTWBXSBR-GFCCVEGCSA-N 277.393 3.096 0 50 CGAA CC[C@@H]1CC[C@H](C)N1c1nc(C(=O)OC)cc2ccncc12 1775999504 SQDUQPPNXQKDGD-WCQYABFASA-N 299.374 3.184 0 50 CGAA Cc1cccc2c1CCN2C(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2N1 1579778746 AGFBKEBMIWPNKV-PVAVHDDUSA-N 298.430 3.195 0 50 CGAA Cc1noc(C)c1CCNc1ncnc2ccc(F)cc12 169981558 FMIXLNNMOJBVST-UHFFFAOYSA-N 286.310 3.028 0 50 CGAA Cc1nccc(NC(=O)N2CCC[C@H](C(C)C)CC2)n1 408352550 RKEZHYORMIUTKT-ZDUSSCGKSA-N 276.384 3.075 0 50 CGAA CO[C@@H]1CC[C@H](N2CCC(C(=O)c3ccccc3)CC2)C1 408518875 GWSUDIAXIRBSJG-DLBZAZTESA-N 287.403 3.149 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc(O)cc2C)cn1 170604281 GHATYCWCHBPGGT-UHFFFAOYSA-N 257.293 3.048 0 50 CGAA Cc1cc(NC(=O)Nc2c(C)cccc2OC(F)F)[nH]n1 192252319 ZKFAWLXNRSGBGG-UHFFFAOYSA-N 296.277 3.272 0 50 CGAA CCOC(=O)[C@H]1CCCN(C/C(C)=C/c2ccccc2)C1 218177 AUTSTKCIXFOVDJ-VMEIHUARSA-N 287.403 3.365 0 50 CGAA CCOC(=O)c1cc2cc(Br)ccc2[nH]1 1509173 LWRLKENDQISGEU-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA in-vitro CCc1ccc(CN(C)CC[C@H]2CCCCO2)o1 215240672 HNGQCACYSCHIDV-CQSZACIVSA-N 251.370 3.233 0 50 CGAA CCC[C@H](NC(=O)c1ccccc1)[C@@H]1CCCCC1=O 5714376 VXHXAXDGGFSRJM-GJZGRUSLSA-N 273.376 3.344 0 50 CGAA Cc1cc(C)c(S(=O)(=O)NCc2cccs2)c(C)c1 5697544 PKMHNBMKHAVCBL-UHFFFAOYSA-N 295.429 3.152 0 50 CGAA C[C@@H](CCc1ccccc1)NCc1ccc(C(=O)O)cc1 12383459 UGUQBMXJPASIPZ-AWEZNQCLSA-N 283.371 3.496 0 50 CGAA O=C1CCc2cc(Br)cc(C(F)(F)F)c2N1 169803683 FACIKLGHXJFRGF-UHFFFAOYSA-N 294.070 3.353 0 50 CGAA CCCNC(=O)c1ccccc1-c1cccc(CC(=O)O)c1 1857733828 AQNCHIXTDYWFSR-UHFFFAOYSA-N 297.354 3.121 0 50 CGAA O=C(Nc1ccc(F)cn1)N1CCC[C@@H]1c1ccco1 122937882 LEJZAWPPPVRNNL-LLVKDONJSA-N 275.283 3.183 0 50 CGAA CCc1cc(CN[C@@H]2CCc3cccc(Cl)c3C2)n[nH]1 840722713 KGLAFIPXEJDOQE-CYBMUJFWSA-N 289.810 3.273 0 50 CGAA CCOc1ccc(C2=CSC3=NCCN23)cc1Cl 111213 GWHFZHRUNDBQKU-UHFFFAOYSA-N 280.780 3.456 0 50 CGAA O=C(NC[C@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1 6726290 ZMYFHEAXUNWZJB-LLVKDONJSA-N 289.162 3.294 0 50 CGAA CN(Cc1ccc(Cn2ccnc2)cc1)Cc1cncs1 2325772105 ZMBNZVUTFVPMPT-UHFFFAOYSA-N 298.415 3.020 0 50 CGAA CCc1cscc1C(=O)N[C@H](c1ccccc1)[C@@H](C)O 2325773663 KFOYODOPMWJIAL-ABAIWWIYSA-N 289.400 3.162 0 50 CGAA Cc1cccc(NC(=O)CSc2ccccn2)c1C 31483 XZHJOCVCQOPOIY-UHFFFAOYSA-N 272.373 3.429 0 50 CGAA CCc1nnc(NC(=O)[C@@H](CC)c2ccccc2)s1 35649 QJZDLMFHXKMNHO-NSHDSACASA-N 275.377 3.233 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)c1ccccc1Cl 37537 VZTYFRREFGDKEM-UHFFFAOYSA-N 275.691 3.321 0 50 CGAA CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](C)C2 80936 MMOGJFVKKPVAKG-QMMMGPOBSA-N 281.377 3.008 0 50 CGAA CCOc1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1 147165 AFJLVZWWLYEGPB-CQSZACIVSA-N 299.370 3.342 0 50 CGAA CC1=C[C@@H](C)C2(COC(c3ccc[n+](C)c3)OC2)[C@H](C)C1 273317 YLPVKFCCZWGVGJ-RCDYEMGKSA-N 288.411 3.165 0 50 CGAA Cc1ccc(NC(=O)CCSc2nnc(C)s2)cc1 387187 IKNQIXDZRGSOSG-UHFFFAOYSA-N 293.417 3.276 0 50 CGAA CC(C)Oc1ccc(CNC(=O)c2cccs2)cc1 477137 OTIGFDZMQGPGLG-UHFFFAOYSA-N 275.373 3.465 0 50 CGAA O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)cc1 570025 SLHLSAOQHYXDAQ-UHFFFAOYSA-N 280.371 3.468 0 50 CGAA CN(C)CCC[C@]1(O)c2ccccc2COc2ccccc21 2037773 ZEKLFUWSVQYTOO-IBGZPJMESA-N 297.398 3.157 0 50 CGAA CCOC(=O)CC(=O)c1ccc(Cl)c(Cl)c1 2575928 SIWICBKMMHBCSU-UHFFFAOYSA-N 261.104 3.129 0 50 CGAA c1ccc(OCCCc2nc(-c3ccncc3)no2)cc1 2839396 QHULAWVSDWNAPE-UHFFFAOYSA-N 281.315 3.143 0 50 CGAA CC(=O)c1c(C)n(C[C@@H]2CCCO2)c2ccc(O)cc12 2875307 FMZACKCZWWDKRI-ZDUSSCGKSA-N 273.332 3.037 0 50 CGAA CCc1ccc(OCCOCCN2CCCCC2)cc1 2896649 ZFHKSYNERSJXFY-UHFFFAOYSA-N 277.408 3.130 0 50 CGAA O=C(C(=S)N1CCCCC1)c1c[nH]c2ccccc12 4813778 DAICCEWEKONKEI-UHFFFAOYSA-N 272.373 3.164 0 50 CGAA CC(C)(C)C(=O)Nc1cc(Cl)ccc1N1CCOCC1 6707984 LPYPCSQGKDCZSY-UHFFFAOYSA-N 296.798 3.161 0 50 CGAA O=C(c1ccc(Br)cc1F)C(F)(F)F 100079891 XMFAZNDFEXEANH-UHFFFAOYSA-N 271.007 3.333 0 50 CGAA COc1ccc([C@@H]2CCCCCN2CCCC(=O)O)cc1 116345964 LFKQRRMWVKAZKY-INIZCTEOSA-N 291.391 3.477 0 50 CGAA CCN(CC)C(=O)c1ccc(-c2ccc(C(=O)O)s2)o1 67880153 CJKJOENKUWDPKU-UHFFFAOYSA-N 293.344 3.188 0 50 CGAA COc1cc(C)ccc1S(=O)(=O)NC1CCCCCC1 41095411 XITDHRNRXSLCCQ-UHFFFAOYSA-N 297.420 3.005 0 50 CGAA O[C@H]1Cc2ccccc2[C@@H]1Sc1nc2ccccc2[nH]1 4002906 RYVATGWKVRMSLP-GJZGRUSLSA-N 282.368 3.313 0 50 CGAA COc1ccc(CN[C@@H](c2ccccc2)c2ncc[nH]2)cc1 125494721 VIARTFLFQKFXGM-KRWDZBQOSA-N 293.370 3.298 0 50 CGAA CC1(CNC(=O)c2ccccc2-c2ccccc2F)COC1 216017695 HAZZWWGPQNEPSM-UHFFFAOYSA-N 299.345 3.259 0 50 CGAA CC(C)c1nccn1C[C@H]1CCc2ccccc2O1 71762316 UZQYAVDBNUKGNQ-CQSZACIVSA-N 256.349 3.400 0 50 CGAA O=C1NC2(CCCCC2)C(=O)N1c1ccsc1Cl 286544233 UFWZPYUCMIKMJD-UHFFFAOYSA-N 284.768 3.161 0 50 CGAA CSc1ccc(C(=O)N(C)CCC[C@@H]2CCCO2)cc1 223247738 OEILKVRHYYFMKC-CQSZACIVSA-N 293.432 3.440 0 50 CGAA Cc1ccc(CNC(=O)[C@@H]2CC2(C)C)c2cccnc12 426662112 MJOKLGJMGGRWFL-AWEZNQCLSA-N 268.360 3.206 0 50 CGAA COc1c(N)ccnc1-c1cccc(OCC(C)C)c1 426374182 LDNOVGASEZSWLE-UHFFFAOYSA-N 272.348 3.374 0 50 CGAA Cc1cccc(C(C)(C)NC(=O)c2cnc(C)nc2C)c1 180926426 SVCANAXRDJJPCF-UHFFFAOYSA-N 283.375 3.067 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](OCc2ccccc2)C1 96302938 SNDPVESSAGLHJB-AWEZNQCLSA-N 277.364 3.213 0 50 CGAA C1CCC(CCc2nc([C@@H]3CCOC3)no2)CC1 96138964 DBCUBJQGTVPTMN-GFCCVEGCSA-N 250.342 3.086 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2cccc3[nH]cnc23)CC12CCC2 293810048 PVHIJALHEXPDRM-HNNXBMFYSA-N 283.375 3.214 0 50 CGAA Cc1cccc(-c2nc([C@@H]3CCOC3)no2)c1Cl 96147905 JBDRIWXVFWBPIB-SECBINFHSA-N 264.712 3.202 0 50 CGAA O=C(O)CCN1CCC[C@@H]1c1ccccc1Br 299739240 MFLNJEKAAUXAMF-GFCCVEGCSA-N 298.180 3.061 0 50 CGAA CC[C@H](NC(=O)CCC(F)(F)F)c1cccc(C)n1 252488224 INWKGINHAYJBIA-JTQLQIEISA-N 274.286 3.300 0 50 CGAA O=Cc1cc(F)c(Br)cc1Br 263624918 VEBRHFPIHRXVMA-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA Cc1cc(C(=O)NCCc2nc3ccccc3o2)c(C)o1 556908972 PDHKIPNIJKMZDY-UHFFFAOYSA-N 284.315 3.010 0 50 CGAA C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](NCc2ccccc2)C1 393656513 MVTOQJOOEKBQMJ-IXDOHACOSA-N 259.393 3.272 0 50 CGAA CC(C)(C)OC(=O)NC[C@H](C(=O)O)C1CCCCCC1 675050283 NWXMEQQSWCHOQB-LBPRGKRZSA-N 285.384 3.182 0 50 CGAA Fc1ccc(Cl)cc1-c1nnc([C@H]2CCOC2)o1 952988873 DAGICBPCWRGJFC-ZETCQYMHSA-N 268.675 3.033 0 50 CGAA O=C(N[C@@H]1C=CCCC1)C1(N2CCCC2)CCCCC1 952870206 XRRHNRRLDGHZKR-OAHLLOKOSA-N 276.424 3.010 0 50 CGAA CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@@H]2CCO 43730990 AIALTZSQORJYNJ-XOUADPBQSA-N 254.414 3.362 0 50 CGAA biogenic,in-vitro C[C@H](NC1CCN(C)CC1)c1cnc(-c2ccccc2)o1 888099011 STFPITZRFWCFMV-ZDUSSCGKSA-N 285.391 3.086 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2c1ccc1nc[nH]c21 1775985595 JNJLZCGTYNEYAL-UHFFFAOYSA-N 273.336 3.251 0 50 CGAA CCCNc1ccc(CNC(=O)c2csnc2C)cc1 193009455 IYTCALKTZKWJAS-UHFFFAOYSA-N 289.404 3.203 0 50 CGAA OCc1cc2cc(NC[C@@H]3CCSC3)ccc2o1 585118619 VZIFPFOXOUMFIF-JTQLQIEISA-N 263.362 3.090 0 50 CGAA Cc1cc(=O)n(Cc2noc(C(C)C)n2)c2c(C)cccc12 585122862 CJMMEGREBBMPHI-UHFFFAOYSA-N 297.358 3.173 0 50 CGAA C[C@@H](c1ccncc1)N(C)C(=O)c1cccc2c1CCC2=O 1506416579 FEHVIMRZKCCZEH-LBPRGKRZSA-N 294.354 3.044 0 50 CGAA Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 64275 OZOLSFBUVDGIGJ-SOFGYWHQSA-N 281.311 3.376 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1)C(=O)NC(C)(C)C 3552482 CFQINUNBXKFEJF-VIFPVBQESA-N 255.745 3.022 0 50 CGAA Oc1ccc(Cc2nnc3n2CC2(CCCCCC2)C3)cc1 1775984415 SOTUKOJOOYNPNE-UHFFFAOYSA-N 297.402 3.471 0 50 CGAA Cc1ccc(NCCCNc2nc(C)ncc2Cl)nc1 1772704838 PYXGIELPMPCLSV-UHFFFAOYSA-N 291.786 3.056 0 50 CGAA CCCCCNC(=O)c1cccc(Br)c1 5418631 FPVZVKLBFHUYOM-UHFFFAOYSA-N 270.170 3.369 0 50 CGAA CCCc1cc(=O)[nH]c(Nc2cc(Cl)ccc2OC)n1 5625378 VNHQQKACTXOJGM-UHFFFAOYSA-N 293.754 3.128 0 50 CGAA aggregator CC1=C(CCN2CCN(C)CC2)C(C)(C)CCC1 19608982 YHIDSGVAXWMPRJ-UHFFFAOYSA-N 250.430 3.151 0 50 CGAA COc1ccc(-n2ncc(-c3ccccc3)c2N)cc1 215851210 VZDSURWTZRXYAS-UHFFFAOYSA-N 265.316 3.130 0 50 CGAA in-vitro CCS[C@H]1CCC[C@H]1NC(=O)c1c(Cl)ccnc1C 585086591 NUTPQRMDXZBJTD-NEPJUHHUSA-N 298.839 3.447 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCCC1 579706 YFXHGZKUMODSFP-LLVKDONJSA-N 267.756 3.120 0 50 CGAA Cc1ccc(OCCOCCNC(C)(C)C)cc1C 5042581 NUUCCBQEMNZFHR-UHFFFAOYSA-N 265.397 3.087 0 50 CGAA CC(C)c1cc(C(=O)N2CCO[C@H](C(C)(C)C)CC2)no1 1262826004 AKMZFWROCQENEY-AWEZNQCLSA-N 294.395 3.075 0 50 CGAA CC(C)Oc1ccc(NC(=O)c2cccnc2)cc1 144433 ZKSWWCGRVWETTG-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1 283354 MFTHPFSYPRDVIT-UHFFFAOYSA-N 264.332 3.012 0 50 CGAA aggregator COc1ccc(NC(=O)Oc2ccccc2F)c(OC)c1 400360 QDSAXPZKLBJBLO-UHFFFAOYSA-N 291.278 3.454 0 50 CGAA CCC(=O)N(Cc1ccco1)C[C@@H]1CCOC(C)(C)C1 466461 ZNEGVZUHORLEIQ-CYBMUJFWSA-N 279.380 3.223 0 50 CGAA biogenic C[C@@H](O)CNCCCOc1ccc(Cl)cc1C(C)(C)C 2879693 INPHLPMLZBYOIG-GFCCVEGCSA-N 299.842 3.377 0 50 CGAA O=C(Oc1ccccc1Cl)[C@@H]1COc2ccccc2O1 4820808 VHIUFGFZPJFRTN-AWEZNQCLSA-N 290.702 3.085 0 50 CGAA Cc1nc(NC[C@H]2C[C@H]3CC[C@H]2O3)nc(C)c1CC(C)C 225410698 PISLPMWJYCNUKG-IIAWOOMASA-N 289.423 3.271 0 50 CGAA CCc1c(C)sc(N)c1C(=O)NCc1ccccc1 8199479 MBSUQPMVJLNNKB-UHFFFAOYSA-N 274.389 3.131 0 50 CGAA CC[C@@H](C)N(Cc1ccncc1)C(=O)c1occc1C 55404684 UNLBWEIWOYWHGA-CYBMUJFWSA-N 272.348 3.424 0 50 CGAA O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1 134547 ZTLWJYCDAXUIBK-UHFFFAOYSA-N 275.735 3.018 0 50 CGAA biogenic,in-vitro CCn1c([C@@H]2CCCN2c2nnc(C)o2)nc2ccccc21 253392669 PWBQKHWVMLLATG-AWEZNQCLSA-N 297.362 3.089 0 50 CGAA CCCn1ncc(CN(C)[C@@H](C)c2cccnc2)c1C 216157426 LXVVKIPCIDKRNR-ZDUSSCGKSA-N 272.396 3.190 0 50 CGAA O=C(O)CCc1cc(C(F)(F)F)ccc1Cl 36205848 KJFYWPVYWQKWHO-UHFFFAOYSA-N 252.619 3.376 0 50 CGAA Cc1cccnc1CNc1cc(C(C)C)nc2ccnn12 72162092 OKWCCVXUUIOWEW-UHFFFAOYSA-N 281.363 3.168 0 50 CGAA C[C@@H]1CC2(CCC2)CN1c1nnc(C(F)F)s1 334342503 PWUPUMWCZVHYPP-SSDOTTSWSA-N 259.325 3.245 0 50 CGAA OCc1cc2cc(OCc3ccccc3)ccc2[nH]1 39171764 QJJKLJOVJBDFOE-UHFFFAOYSA-N 253.301 3.239 0 50 CGAA COCc1ccc(C(=O)N(C(C)C)C2CC(C)(C)C2)o1 457064855 CCLJERWPQJZQRA-UHFFFAOYSA-N 279.380 3.465 0 50 CGAA CCc1ncc(NC(=O)c2cc(C(C)C)oc2C)cn1 285673650 FGQVEZPBBDQKBW-UHFFFAOYSA-N 273.336 3.316 0 50 CGAA CC(C)c1ccc(-c2ccc3c(c2)OCCO3)nn1 426707231 OEUPPSVAQKMPEO-UHFFFAOYSA-N 256.305 3.038 0 50 CGAA Oc1ccc2ccccc2c1-c1nc([C@H]2CCOC2)no1 96148813 RVTITRONLPSOKA-NSHDSACASA-N 282.299 3.099 0 50 CGAA CCc1ccc(NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 239412599 SYROSNMMMFWUCZ-RHMLRGBNSA-N 255.361 3.480 0 50 CGAA O=C(c1cncc(-c2ccc(Cl)cc2)n1)N1CCCC1 97076794 BGJNWBJIYJEVEW-UHFFFAOYSA-N 287.750 3.033 0 50 CGAA CC[C@H](O)Cn1nc(C(C)C)nc1-c1ccccc1Cl 95359239 OBIXPBVCEDBHDV-NSHDSACASA-N 293.798 3.493 0 50 CGAA O=C(NCCC[C@H]1CCCCO1)N1CCc2ccccc21 184025119 ILRISYWCBJAIPR-OAHLLOKOSA-N 288.391 3.108 0 50 CGAA CC(C)c1nc(CN2CCO[C@H](c3ccccc3)C2)co1 670454445 VKIFWUOGDJMLIJ-INIZCTEOSA-N 286.375 3.372 0 50 CGAA COc1ccc(OC)c(-c2cc(C)c(C)nc2O)c1 952991401 RESPLQREZIECNP-UHFFFAOYSA-N 259.305 3.088 0 50 CGAA O=C(CCc1ccsc1)Nc1cc(-c2ccncc2)n[nH]1 171297132 VOIIVOSJVKMVCA-UHFFFAOYSA-N 298.371 3.105 0 50 CGAA Cc1nc(-c2cccc(CC(=O)O)c2)ccc1Cl 1875242786 BPRIQFFNPFXFJO-UHFFFAOYSA-N 261.708 3.338 0 50 CGAA CCOC(=O)Cc1coc2ccc(Br)cc12 30677658 NWCIURORZMAWNA-UHFFFAOYSA-N 283.121 3.301 0 50 CGAA in-vitro Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2C[C@@]2(C)C1 1772810093 HKGFEZVVKFQQDF-GTNSWQLSSA-N 286.350 3.026 0 50 CGAA C=CC(=O)N1CCC2(CCCCN2Cc2ccccc2)CC1 1772718366 XHDCPEFFCWPLND-UHFFFAOYSA-N 298.430 3.220 0 50 CGAA O=[S@@](Nc1ccccc1)c1ccc(Cl)cc1 5484452 GBJXBJOPDAAFBD-INIZCTEOSA-N 251.738 3.475 0 50 CGAA Cc1cccc(C)c1OC[C@@H](O)CN[C@@H](C)c1ccccc1 5559751 INACUIBQMCMRKE-WMZOPIPTSA-N 299.414 3.394 0 50 CGAA O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccccc1 12435608 RBBPHAPSOKXUIU-UHFFFAOYSA-N 280.327 3.287 0 50 CGAA CCCOc1ccc(NC(=O)CC)c2cccnc12 15841039 XOOSOIXHORORHT-UHFFFAOYSA-N 258.321 3.372 0 50 CGAA C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)CCC(=O)O 237687662 BLAKYWAVHNBCBZ-WDEREUQCSA-N 269.772 3.239 0 50 CGAA CCc1ccc(F)cc1C(=O)N[C@H](C)c1c(C)n[nH]c1C 910091021 QENIJNHMVCGYAX-SECBINFHSA-N 289.354 3.219 0 50 CGAA Cc1cc(C)cc(OCC(=O)N2CCCCCC2)c1 467192 SPAOGPLTVAAKAP-UHFFFAOYSA-N 261.365 3.085 0 50 CGAA COc1ccccc1NC(=O)c1sc2ncccc2c1N 10010434 CDTNWKNRSNGBDW-UHFFFAOYSA-N 299.355 3.139 0 50 CGAA COc1ccc2nc(NC(=O)C=C(C)C)sc2c1 145661 FFDQWGDBAMFJEO-UHFFFAOYSA-N 262.334 3.210 0 50 CGAA Cc1cc(C)cc(NS(=O)(=O)c2cccs2)c1 241736 OTPHHUDMBMHMDE-UHFFFAOYSA-N 267.375 3.166 0 50 CGAA Cc1ccccc1C(=O)c1coc2ccccc2c1=O 265018 NQEVMOMNJDEIAF-UHFFFAOYSA-N 264.280 3.332 0 50 CGAA c1ccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 388799 GWUQGOSRMMYOGC-UHFFFAOYSA-N 275.375 3.437 0 50 CGAA Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)no1 426272 OVBQZMCOZUJNCE-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA O=C(Nc1ccccc1Cl)[C@H]1COc2ccccc2O1 434864 LJKQCARGLYNEMU-CQSZACIVSA-N 289.718 3.119 0 50 CGAA Cc1sc(NC(=O)[C@H]2CCCO2)nc1-c1ccccc1 474024 RCDLRZIARPYOSE-GFCCVEGCSA-N 288.372 3.236 0 50 CGAA CC(C)CC[C@H]1C(=O)Nc2cc(-c3ccccc3)nn2C1=O 2475964 OLPAKWVOMSXSSK-ZDUSSCGKSA-N 297.358 3.195 0 50 CGAA O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccccc1F 2876705 SSDVUAYDRGNXAW-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA COc1ccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4649331 XAZBBFOFKNMSJC-UHFFFAOYSA-N 299.414 3.323 0 50 CGAA O=C(CN1CCCCC1)Nc1ccc(Cl)cc1Cl 4828636 KMDJDEWDQCKMNP-UHFFFAOYSA-N 287.190 3.418 0 50 CGAA COc1ccc(OC)c(CNc2cccc(F)c2)c1 4989516 ZMAUDEXOMUBVKG-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA Cc1cc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)cs1 6425390 VLJDEQSRCMFLSL-SNVBAGLBSA-N 281.406 3.157 0 50 CGAA Cc1ccnc(N[C@H](C)[C@@H](O)c2ccc(F)cc2)c1 225505964 AOBZOJFXRCXITJ-IAQYHMDHSA-N 260.312 3.063 0 50 CGAA CC[C@@H](Oc1ccccc1F)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101983838 HBLZCXJUSGESIC-DDHJSBNISA-N 291.366 3.288 0 50 CGAA C/C=C/CC(=O)N(Cc1ccc(F)cc1)C[C@@H]1CCCO1 55199912 CTKWGWLIYPRXFB-KZSQQDEKSA-N 291.366 3.300 0 50 CGAA Cc1ccccc1NC(=O)CCc1ccc2c(c1)OCO2 10745586 FGALGBCDYVSSGA-UHFFFAOYSA-N 283.327 3.295 0 50 CGAA COc1cccc(C[C@@H]2CN(C3CCCCC3)CCO2)c1 20774124 HLSIBMGKWZNRAA-GOSISDBHSA-N 289.419 3.271 0 50 CGAA CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(Cl)o1 249695813 RNBLFCHVTMMGDK-NWDGAFQWSA-N 296.798 3.022 0 50 CGAA CN(Cc1cc(-c2ccsc2)n[nH]1)Cc1ccco1 20601652 DXCOGLZOZHTPDS-UHFFFAOYSA-N 273.361 3.363 0 50 CGAA CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccccn1 20453123 SWYCPOWAFXHKSD-INIZCTEOSA-N 298.386 3.172 0 50 CGAA COc1ccc(CC[C@H](C)N2Cc3ncccc3C2=O)cc1 65408348 QADNJQMPEIATJH-ZDUSSCGKSA-N 296.370 3.067 0 50 CGAA Cc1ccc(C(=O)[C@H](CC(=O)O)c2ccccc2)cc1 217217280 DZPPSZUHPSJMKW-OAHLLOKOSA-N 268.312 3.436 0 50 CGAA CCN(C(=O)Cc1ccc(C)nc1)c1ccc(F)c(F)c1 129798913 SZUFDDOAEUEGLF-UHFFFAOYSA-N 290.313 3.264 0 50 CGAA CCN(Cc1cc(CN(C)C)cs1)C[C@@H]1CCCCO1 215040370 VOYKAMUZMJEBFQ-HNNXBMFYSA-N 296.480 3.201 0 50 CGAA CC(C)[C@H]1CCCCCN1C(=O)c1ccn(CC(F)F)n1 240744083 HUKRUMPRTJJBIB-CYBMUJFWSA-N 299.365 3.189 0 50 CGAA CCN(CC[C@H](C)c1ccc(C)o1)Cc1nccn1C 215787467 IKIGGLMQFNPASL-ZDUSSCGKSA-N 275.396 3.337 0 50 CGAA C[C@H](c1cccc(F)c1)N1CC[C@@H](CN2CCCC2)C1 246155577 GQJDHYWKCNGXLN-CABCVRRESA-N 276.399 3.304 0 50 CGAA CCOC(=O)c1oc2nc(-c3ccccc3)ccc2c1N 43573936 VZWCUVOWLCQRCF-UHFFFAOYSA-N 282.299 3.254 0 50 CGAA CCSCCNC(=O)c1cc(C)nc2cc(F)ccc12 82134320 ITRUEUWGEGJHRJ-UHFFFAOYSA-N 292.379 3.165 0 50 CGAA COc1ccc(-c2cccc([C@@H](C)O)n2)cc1Cl 426405462 GPLOAISZLKKUBB-SECBINFHSA-N 263.724 3.464 0 50 CGAA CN(CCc1ccncc1)Cc1cccc2ncccc12 97654210 JNFRFCWHHUBNFF-UHFFFAOYSA-N 277.371 3.304 0 50 CGAA C/C(=C\c1cnn(Cc2ccccc2)c1)c1cnccn1 180381647 HBDVZNWCLHGTNN-NTEUORMPSA-N 276.343 3.282 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1cc(C(C)C)no1 97514192 KZHYHVYJHXDAHP-LBPRGKRZSA-N 262.353 3.369 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(C(=O)c2cccs2)C1 92037648 ASYGCNXYBPLIEO-INIZCTEOSA-N 293.432 3.319 0 50 CGAA Cc1ccc(CN(C)C(=O)[C@H]2CCOc3ccccc3C2)o1 95520204 KJVOJHCUFFBTPA-HNNXBMFYSA-N 299.370 3.188 0 50 CGAA Cc1cnn([C@H]2CCCN(CCC(=O)c3ccccc3)C2)c1 182243938 CYJBIXKTXLMHIN-KRWDZBQOSA-N 297.402 3.101 0 50 CGAA CCCC[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 299817233 OBLFRFGUZZRECT-CQSZACIVSA-N 289.375 3.253 0 50 CGAA in-vitro CCn1c(C)cc2cc(NC(=O)C3CCOCC3)ccc21 823582644 VCVBZHNSPLPDFS-UHFFFAOYSA-N 286.375 3.335 0 50 CGAA CSc1ccccc1C(=O)N[C@@H](C)c1c(C)n[nH]c1C 584893854 HEEKFQYWKWDPBZ-VIFPVBQESA-N 289.404 3.239 0 50 CGAA Oc1nc2cccc(-c3cnc4ccccc4c3)c2[nH]1 1875327144 RXRPUUIMLXIBLY-UHFFFAOYSA-N 261.284 3.484 0 50 CGAA O=C1NCCOc2ccc(-c3ccccc3C3CC3)cc21 1875386995 ISXHTKGRDLATPR-UHFFFAOYSA-N 279.339 3.353 0 50 CGAA Cc1cccc(NC(=O)CCNC[C@H]2CC=CCC2)c1 952861743 JXELPJRJEUKUSR-HNNXBMFYSA-N 272.392 3.270 0 50 CGAA c1cc2cc(CNc3cnc4[nH]ncc4c3)ccc2o1 1461794837 XVMFVPOMQXXVCD-UHFFFAOYSA-N 264.288 3.316 0 50 CGAA CC[C@H](C(=O)O)N1CCC[C@H]1c1nc2ccccc2s1 248954465 LFDPUKKYTJAKJD-NEPJUHHUSA-N 290.388 3.296 0 50 CGAA CC(C)(C)OC[C@H](O)CN1CCC(c2ccsc2)CC1 186916973 FHQBIMWRKPABJL-OAHLLOKOSA-N 297.464 3.104 0 50 CGAA Cn1ncc(C(=O)N2CC(C)(C)CCC2(C)C)c1C(F)F 637513917 MPIGCSONVDHZIV-UHFFFAOYSA-N 299.365 3.399 0 50 CGAA C[C@H]1CCc2ccccc2[C@H]1NC(=O)CC1CSC1 585131755 FOACOLCEADEWPN-ZBEGNZNMSA-N 275.417 3.179 0 50 CGAA CN(C)C(=O)CCCSc1nc2cc(Cl)ccc2o1 191489292 WJPDNZPWHNOXQP-UHFFFAOYSA-N 298.795 3.442 0 50 CGAA Cc1ccc(S(=O)(=O)[C@H](C)C(=O)c2ccccc2)cc1 614876 VRJYQIIUEHYEGN-CYBMUJFWSA-N 288.368 3.040 0 50 CGAA Nc1cc2ccccc2cc1I 34547812 KAOTXIGLMDOHJJ-UHFFFAOYSA-N 269.085 3.027 0 50 CGAA in-vitro CCOc1ccc(CNCc2cccs2)cc1OC 5019263 JHBIIWSYLNYGBX-UHFFFAOYSA-N 277.389 3.445 0 50 CGAA CCCc1nnc(NC(=O)CSc2ccccc2)s1 16286659 PZEYDLIUJSUXDL-UHFFFAOYSA-N 293.417 3.221 0 50 CGAA CC(C)c1ccc(C(=O)NCCN2CCCCC2)cc1 16606074 SKYLKYHSGNXGRX-UHFFFAOYSA-N 274.408 3.026 0 50 CGAA COc1ccc(C2=N/C(=C\c3cccc(F)c3)C(=O)O2)cc1 4589786 ZSMBAYPUYCLSRU-GDNBJRDFSA-N 297.285 3.179 0 50 CGAA CCn1ccc2c(CN3C[C@@H]4CC[C@H]3CN(C)C4)cccc21 248085943 BJNKUVJUITWNBE-WBVHZDCISA-N 297.446 3.187 0 50 CGAA COC[C@@H](C)C(=O)N1CCC[C@H]1c1ccccc1Cl 264027098 JEADOKBSTFQLPU-RISCZKNCSA-N 281.783 3.286 0 50 CGAA CC(C)OCCN(CCC(C)(C)O)Cc1ccccc1 1875280687 TWLUMDNFEBXNES-UHFFFAOYSA-N 279.424 3.075 0 50 CGAA FC(F)Oc1ccc(-c2cnc(C3CCOCC3)o2)cn1 904799910 PQWGBSLWPRKZIG-UHFFFAOYSA-N 296.273 3.232 0 50 CGAA CCOC(=O)[C@H]1CCCCN1Cc1ccc(SC)cc1 241379 QZZGTUAEEKDSHG-OAHLLOKOSA-N 293.432 3.326 0 50 CGAA O=C(O)Cc1ccccc1NC(=O)CC1=CCCCC1 110534587 XIIRWMHOPGXSBS-UHFFFAOYSA-N 273.332 3.143 0 50 CGAA CSCCN(C)C(=O)c1ccc(C)c(Cl)c1 152330974 PAOIICGFBBAZCE-UHFFFAOYSA-N 257.786 3.083 0 50 CGAA C[C@@H](NC=O)c1nc2ccccc2n1[C@H](C)c1ccccc1 4809838 ZGGBCSNJQAJQGI-ZIAGYGMSSA-N 293.370 3.453 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2CN[C@H]1CCCOCC1 2325740733 HRUSDZXFQDTFDB-OLZOCXBDSA-N 280.437 3.030 0 50 CGAA O=C(CSc1ccc2ccccc2n1)NCc1ccco1 210974 MJDIRPYBYNNACN-UHFFFAOYSA-N 298.367 3.236 0 50 CGAA Cc1sc(NC(=O)c2cccs2)c(C(=O)O)c1C 235369 YJDLCWADFMXRGP-UHFFFAOYSA-N 281.358 3.377 0 50 CGAA C[C@@H](Sc1ccccn1)C(=O)Nc1ccccc1 465272 UQEFJWLATZOVCF-LLVKDONJSA-N 258.346 3.201 0 50 CGAA COc1ccc(OCc2ccccc2F)c(C=O)c1 1058764 LRQYVPXAYWAPEK-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA CCCCCOc1ccc(C(=O)CCC(=O)O)cc1 2144853 ITNXYZGVXLVWDS-UHFFFAOYSA-N 264.321 3.303 0 50 CGAA CC(=O)Nc1ccc(OCCOc2ccccc2)cc1 3452744 PYCMIAWEONUZKI-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA CC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2ccccc2)C1 4203038 MHRKPCRXBAHJGS-HNNXBMFYSA-N 290.407 3.033 0 50 CGAA Cc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1 4295355 ZXPAHMQTOTWHBA-UHFFFAOYSA-N 285.159 3.468 0 50 CGAA CCNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 4649514 WDZKNJVRGYFBSK-UHFFFAOYSA-N 273.376 3.497 0 50 CGAA CC(=O)CCc1ccc(OCCCN2CCCCC2)cc1 4842562 PMTSLCSCIGWQAW-UHFFFAOYSA-N 289.419 3.463 0 50 CGAA CCOC(=O)c1ccc(NC(=O)N2CCC[C@H](C)C2)cc1 6727099 VLRGPCDQCCOVEC-LBPRGKRZSA-N 290.363 3.127 0 50 CGAA CCn1cncc1CN(C)[C@H]1C[C@H](c2cccc(OC)c2)C1 418110780 FYPMKUSVFXKUHV-WKILWMFISA-N 299.418 3.290 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)Cc1cccs1 9219090 VUWOUGNTQCXOHX-LLVKDONJSA-N 275.373 3.177 0 50 CGAA CCCCc1[nH]c([C@H]2CNC(=O)C2)nc1-c1ccccc1 20539847 LHSUOXKNXUUPHP-CYBMUJFWSA-N 283.375 3.023 0 50 CGAA Brc1ccc(N2CCNCC2)c2ccccc12 28341342 BCQFDRDTLZIOGL-UHFFFAOYSA-N 291.192 3.012 0 50 CGAA Cc1cccc(CN(C)C(=O)c2cnn3ccc(C)cc23)c1 347123557 NJNXXRJVAJOWFP-UHFFFAOYSA-N 293.370 3.223 0 50 CGAA CCOc1cc(Br)cc(F)c1OCC 117874835 NMJIYYPJJHRNMJ-UHFFFAOYSA-N 263.106 3.386 0 50 CGAA C[C@@H]1C[C@H](N[C@H](C)c2ccc(C(F)(F)F)cc2)C(=O)O1 229582143 OAJMRXHLUOXXEG-LNLATYFQSA-N 287.281 3.060 0 50 CGAA CC[C@@H](C)NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 20102912 XRVOPRVTJLJEMR-OAHLLOKOSA-N 288.435 3.122 0 50 CGAA Fc1ccc(C2CC(NC[C@H]3CCc4nccn4C3)C2)cc1 328630760 JTBQDEYVTOAHPU-BZOOQXSSSA-N 299.393 3.120 0 50 CGAA CCOC(=O)N[C@H](c1ccccc1)[C@H]1CCCCC1=O 264211 CFECQZGWBFNSPO-DZGCQCFKSA-N 275.348 3.233 0 50 CGAA O=Cc1ccc(Cn2nc(C(F)F)cc2C(F)F)o1 2549581 PJWXZHQMKRAWEH-UHFFFAOYSA-N 276.189 3.212 0 50 CGAA CCCNCc1ccc(-c2cc(N)nc3[nH]ccc23)cc1 72169494 XSFGMEFQEBPIHU-UHFFFAOYSA-N 280.375 3.312 0 50 CGAA CCCc1nc(CN(CC)C[C@H]2CCOC(C)(C)C2)no1 215279933 MGARAGIPERTIRW-ZDUSSCGKSA-N 295.427 3.049 0 50 CGAA CCc1ccc(C(=O)N(C)Cc2ccnc3ccccc23)[nH]1 223660034 VKXMHEZNDSCORJ-UHFFFAOYSA-N 293.370 3.398 0 50 CGAA CC(C)n1nnc2cc(Br)c(F)c(F)c21 95495613 JEFDNDMXPDUAMI-UHFFFAOYSA-N 276.084 3.053 0 50 CGAA CC[C@@H](C)n1ncc(C(=O)NC(C)(C2CC2)C2CC2)c1C 620025540 UYMMXYTYIIQFQE-LLVKDONJSA-N 289.423 3.471 0 50 CGAA C[C@@H](c1cnccn1)N1CCC(COc2ccccc2)CC1 184469901 UUWFERKOQFKCPO-HNNXBMFYSA-N 297.402 3.329 0 50 CGAA CCCCn1nc(C(F)(F)F)cc1Br 261493826 KCHQDAMNKZCIPX-UHFFFAOYSA-N 271.080 3.465 0 50 CGAA Cc1ccc(OCCCN(C)C)c(Br)c1 2825524 VBHISHATJKYSOP-UHFFFAOYSA-N 272.186 3.088 0 50 CGAA CC(C)Cc1cc(CN[C@@H]2CCN(c3ccccc3)C2)on1 584897731 IZIMGEHWGKEVRZ-OAHLLOKOSA-N 299.418 3.242 0 50 CGAA O=C(C[C@H]1C=CCC1)NCc1c[nH]nc1-c1ccc(F)cc1 584890699 QOEKMQFSDGLQHZ-LBPRGKRZSA-N 299.349 3.188 0 50 CGAA Cc1nnc(Cc2ccc(-c3ccccc3CO)cc2)o1 1875307354 BKTYOTURQVBRJU-UHFFFAOYSA-N 280.327 3.128 0 50 CGAA CN(C)C(=O)c1cccc(-c2cc(Cl)ccc2CO)c1 1875360698 GOEQJKPOPDMJJV-UHFFFAOYSA-N 289.762 3.201 0 50 CGAA CCc1cc(N2CCC(OC3CCC3)CC2)nc(CC)n1 894230163 YLQWSUZKBUWJGT-UHFFFAOYSA-N 289.423 3.139 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@]2(C(=O)O)CCCC[C@@H]12 1772717207 GNAKREQZRTZYOP-IAQYHMDHSA-N 283.368 3.031 0 50 CGAA C=CC(=O)NCCc1ccc(Oc2ccc(OC)cc2)cc1 1336680849 GNMJBOBGCLNGMT-UHFFFAOYSA-N 297.354 3.332 0 50 CGAA O=C(Cc1ccsc1)Nc1cc(Cl)cc(C(=O)O)c1 166541643 NCJMINHZIJTPLS-UHFFFAOYSA-N 295.747 3.281 0 50 CGAA O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1 1321165487 BWAVTTYEGQWOGS-UHFFFAOYSA-N 292.338 3.314 0 50 CGAA Cc1cn(-c2ccccc2)nc1C(=O)N[C@H]1CCCC1(C)C 186270232 QBTWOIXHFIEEIW-HNNXBMFYSA-N 297.402 3.489 0 50 CGAA O=C(c1ccc(C2OCCO2)cc1)N1CCCCCCC1 585100432 WGFGTXAAXSJZDD-UHFFFAOYSA-N 289.375 3.138 0 50 CGAA Fc1ccc2ncnc(NC3[C@H]4[C@H]5CC[C@@H](C5)[C@H]34)c2c1 301957796 NWXQUCBCKYXIOC-WBRVRECLSA-N 269.323 3.225 0 50 CGAA Cc1csc2ncnc(N3CCCC[C@H]3c3ncc[nH]3)c12 408462716 AFYNSAQOXAVOBO-NSHDSACASA-N 299.403 3.454 0 50 CGAA FC(F)(F)c1ccc(NCc2cnc3cnccn23)cc1 170066115 BFHHNQUSBRANNY-UHFFFAOYSA-N 292.264 3.360 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)N[C@]12CCCC[C@@H]1C2 634086145 NHWVPRYZJGNTGF-HFTRVMKXSA-N 285.387 3.139 0 50 CGAA Cn1c(S[C@@H]2C=CCCC2)nnc1-c1ccncc1 171791757 VGRLJJKEMXPSHW-GFCCVEGCSA-N 272.377 3.078 0 50 CGAA Cc1nc(C(=O)N(CC(F)(F)F)c2ccccc2)co1 670372394 XTTMVSMWJSOEBG-UHFFFAOYSA-N 284.237 3.192 0 50 CGAA CCCc1nc(C)cc(-c2cc(OC)ccc2OC)n1 1506417461 JMCXNKGSTFCWFF-UHFFFAOYSA-N 272.348 3.422 0 50 CGAA COC(=O)c1scc(Br)c1SC 337188 JNQJYUXGYNJILI-UHFFFAOYSA-N 267.169 3.019 0 50 CGAA CC(C)(C)C1CCC(NC2CCC(O)CC2)CC1 12381368 OZVNKDFBWWDFFK-UHFFFAOYSA-N 253.430 3.484 0 50 CGAA Cc1nnc2sc(-c3ccc(C(C)C)cc3)nn12 16661372 AQLSZLBZDUCUAE-UHFFFAOYSA-N 258.350 3.285 0 50 CGAA COc1ccc2[nH]c(COc3ccc(C)cc3)nc2c1 16902408 CWJXKBBWCCSGMA-UHFFFAOYSA-N 268.316 3.459 0 50 CGAA CN1CC[C@@H](n2ccnc2-c2ccc3cc(O)ccc3c2)C1 1857711343 UXDKWLVNFISUOY-MRXNPFEDSA-N 293.370 3.286 0 50 CGAA CCc1cc(Br)cc2sc(N)nc12 2533957 RLRFPJSDSWJTIX-UHFFFAOYSA-N 257.156 3.203 0 50 CGAA in-vitro CCCCN(CCCC)c1nc(S)[nH]c(=S)n1 2564432 IXDGHAZCSMVIFX-UHFFFAOYSA-N 272.443 3.229 0 50 CGAA in-vitro CC[C@@H](Cc1ccccc1)c1nc(-c2cocn2)no1 556004988 SVPLOAZWRSMWSR-LBPRGKRZSA-N 269.304 3.461 0 50 CGAA CC[C@@H]1CCCCCN1CCn1cnc2ccccc2c1=O 150740499 UUQPIEGETDFCPB-OAHLLOKOSA-N 299.418 3.051 0 50 CGAA CC(C)(C)SCC(=O)Nc1cccnc1N1CCCC1 585145605 HLWMWRPQQUTALV-UHFFFAOYSA-N 293.436 3.152 0 50 CGAA CCS(=O)(=O)Nc1ccccc1-c1ccccc1 6706427 QQXWQJZSOPAWEW-UHFFFAOYSA-N 261.346 3.115 0 50 CGAA Clc1ccc(COn2nnc3ccccc32)c(Cl)c1 47703 OFKCNDXFHQAWGJ-UHFFFAOYSA-N 294.141 3.367 0 50 CGAA O=C1C[C@H](c2ccccc2)CN1C(=O)c1ccccc1Cl 128493 SVIKZBZCUCTWCF-ZDUSSCGKSA-N 299.757 3.496 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(-c2ccc(F)cn2)cn1 904757522 HWJVQYCUKPDBFY-UHFFFAOYSA-N 273.311 3.267 0 50 CGAA C[C@H](C(=O)c1ccc(Cl)cc1Cl)n1cncn1 175039 ZBJSYASLBGRVFE-SSDOTTSWSA-N 270.119 3.029 0 50 CGAA COC(=O)c1cc(C)sc1NC(=O)c1cccs1 371649 MYAZUPLMWFNWJB-UHFFFAOYSA-N 281.358 3.157 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N(C(C)C)C(C)C 579848 GPEODIMPFOUTFM-HNNXBMFYSA-N 263.381 3.489 0 50 CGAA CCOC(=O)N1CCC(NC[C@@H](C)c2ccccc2)CC1 757871 XBGKIULXRSXZJJ-CQSZACIVSA-N 290.407 3.001 0 50 CGAA O=C(Cc1ccccc1Cl)NCc1cccs1 1055314 OJWTVJNRYQAPNJ-UHFFFAOYSA-N 265.765 3.260 0 50 CGAA Cc1cc(C(F)(F)F)ccc1OCC(=O)N(C)C1CC1 225388787 NIWITPKMXUOGLS-UHFFFAOYSA-N 287.281 3.013 0 50 CGAA COc1cc(-c2ocnc2Cc2ccccc2)ccn1 2356145483 DCZBEWKDTBFVHT-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA c1ccc(N[C@H]2CCN([C@@H]3C[C@H]4CC[C@H]3C4)C2)cc1 225336099 JGNYJJLJHIVNAQ-NXNVCVFFSA-N 256.393 3.361 0 50 CGAA CC(C)(C)NC(=O)c1ccccc1NC(=O)C(C)(C)C 4591755 QUFKUWBNYFQRJL-UHFFFAOYSA-N 276.380 3.200 0 50 CGAA CCOc1cc(CO)ccc1OCc1cccc(F)c1 6207404 SPADARDBILJMNK-UHFFFAOYSA-N 276.307 3.296 0 50 CGAA Oc1cc(-c2ccc(F)cc2)nn1-c1nc2ccccc2[nH]1 100129757 ZEVLFTCJIRSQEZ-UHFFFAOYSA-N 294.289 3.260 0 50 CGAA CCCSc1nnc([C@@H](C)NC(=O)OC(C)(C)C)o1 8844272 BZHPURRKCYOCGF-MRVPVSSYSA-N 287.385 3.157 0 50 CGAA Cc1cc(C)nc(-c2cccc(-c3cc[nH]n3)c2)n1 23580894 IXCVVSLABZPXOX-UHFFFAOYSA-N 250.305 3.151 0 50 CGAA O=c1oc(Nc2cccc(F)c2)nc2ccccc12 4040834 OECKGJSCWWREFA-UHFFFAOYSA-N 256.236 3.071 0 50 CGAA O=C(c1csnn1)N1C[C@H]2CCCC[C@@]21c1ccccc1 119109074 NRXDHHXFNXWWJQ-CZUORRHYSA-N 299.399 3.080 0 50 CGAA CCn1nc(C(C)C)cc1C(=O)N(C)Cc1ccsc1 67774837 OUKDKUMFUYAVCQ-UHFFFAOYSA-N 291.420 3.360 0 50 CGAA O=C(NCCCn1cc(Cl)cn1)c1ccc(Cl)cc1 2800720 ZNKOBIINDJGWDG-UHFFFAOYSA-N 298.173 3.010 0 50 CGAA CC(C)Oc1cccc(CC(=O)N2CCC[C@@H]2C2CC2)c1 363385090 UBEJUAXSWCLDGP-QGZVFWFLSA-N 287.403 3.417 0 50 CGAA C[C@@]1(NC(=O)c2ccc(-c3cc[nH]n3)s2)CC=CCC1 333692423 CQMYHZTUHPEZFK-OAHLLOKOSA-N 287.388 3.367 0 50 CGAA Cc1cccc(NC[C@H](O)c2ccc(OC(F)F)cc2)n1 157608154 YOACQRWTOKWWEP-ZDUSSCGKSA-N 294.301 3.137 0 50 CGAA CCC[C@]1(CO)CCCN(Cc2cccc(F)c2OC)C1 216528635 LIHYXKXZMZGEKX-KRWDZBQOSA-N 295.398 3.209 0 50 CGAA C[C@@H](CNCc1nc2ccccc2[nH]1)c1ccccc1 48435682 UHKCGJBEUBLICD-ZDUSSCGKSA-N 265.360 3.456 0 50 CGAA O=c1c2cnccc2[nH]n1-c1c(Cl)cccc1Cl 97455178 RFXJFBHXKPUXHG-UHFFFAOYSA-N 280.114 3.021 0 50 CGAA CC(C)[C@@]1(C)C(=O)CCN1C(=O)OCc1ccccc1 261506869 BUSQIQZFCPUUCO-INIZCTEOSA-N 275.348 3.013 0 50 CGAA Cc1cc2cc(C(=O)NCC[C@@H]3CCCOC3)ccc2o1 534638506 SNWMXGPEYRYRFN-ZDUSSCGKSA-N 287.359 3.288 0 50 CGAA O=C(O)C1CCN(Cc2cccc(-c3ccncc3)c2)CC1 1875270538 OBMAOMYIOVVTAC-UHFFFAOYSA-N 296.370 3.045 0 50 CGAA CCC1(CC)CCC(NC(=O)CCc2cnoc2)CC1 1875274315 KHPWBWGHRAQINT-UHFFFAOYSA-N 278.396 3.472 0 50 CGAA CC[C@H]1C=CCN1Cc1cc2c(cc1Cl)OCO2 952971208 IWCTXVNJYVHHOC-NSHDSACASA-N 265.740 3.219 0 50 CGAA CC(C)[C@H]1CN(Cc2ccc(O)c(Cl)c2)C[C@@H]1N(C)C 1565527521 PEEZUIPGROSRKQ-HIFRSBDPSA-N 296.842 3.064 0 50 CGAA COCC[C@H](NC(=O)N1C[C@@H](C)C[C@@H](C)C1)c1ccco1 272820981 OQMDHQAQSRILEK-MJBXVCDLSA-N 294.395 3.045 0 50 CGAA c1cc([C@H]2CCCN(C[C@H]3CCC4(CCCC4)O3)C2)n[nH]1 682676726 DTCOQFMHFPHCRR-LSDHHAIUSA-N 289.423 3.081 0 50 CGAA CC(C)=CCOC(=O)c1ccc(-c2nnc(C)o2)cc1 195561563 NEQOEAVENJOMHK-UHFFFAOYSA-N 272.304 3.168 0 50 CGAA Cc1cc(O)c(C)c(O)c1C(=O)OCc1ccccc1 196380255 VSKQSANOBRVUSO-UHFFFAOYSA-N 272.300 3.072 0 50 CGAA in-vitro CCn1c(S)nnc1[C@@H](C)Oc1ccc(C)cc1 6490125 WJFCVAJLHFUAKR-SNVBAGLBSA-N 263.366 3.035 0 50 CGAA in-vitro Cc1c(Cl)c(C(=O)N2CC3(CCC3)[C@H]2C(C)C)nn1C 335064755 LKWHKBIZTXPTSY-CYBMUJFWSA-N 295.814 3.033 0 50 CGAA Cc1nc2cc(-c3cc(Cl)c(O)cc3F)cnc2[nH]1 1772815716 YQOCAMDFZXAFSQ-UHFFFAOYSA-N 277.686 3.431 0 50 CGAA O=C(COc1ccccc1F)Nc1ccc(F)cc1F 5676537 TXVZSTVYQSVYOY-UHFFFAOYSA-N 281.233 3.121 0 50 CGAA Fc1cccc(CC[C@@H]2CCCN(Cc3c[nH]cn3)C2)c1 11936596 WRBGXZILUDVGEP-HNNXBMFYSA-N 287.382 3.394 0 50 CGAA OCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 16579049 RSRGPOJBYAWBKA-UHFFFAOYSA-N 285.265 3.047 0 50 CGAA CCN(C(=O)c1ccccc1)c1ccccc1C(=O)O 16624119 BIGSIYZFXVXZFR-UHFFFAOYSA-N 269.300 3.052 0 50 CGAA COc1ccc(C(=O)c2c[nH]c3ccccc23)cc1 294664 KLNHIIYKFBCQQB-UHFFFAOYSA-N 251.285 3.408 0 50 CGAA in-vitro C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O 4278249 ZHTDDOWJIRXOMA-YVEZLPLXSA-N 286.371 3.249 0 50 CGAA in-vitro Cc1ncc2c(n1)[C@@]1(CCCN(Cc3ccccc3)C1)CC2 1704326096 WVSGCEYKCOTTCE-IBGZPJMESA-N 293.414 3.265 0 50 CGAA O=C(COc1ccccc1F)Nc1cccc(Cl)c1 3208430 YJCGASKSIGOIFI-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA c1ccc(OCCN2CCC[C@@H]2c2ccco2)cc1 116295847 IXUNQNHMPCXQMC-OAHLLOKOSA-N 257.333 3.496 0 50 CGAA C1=C[C@@H](N2CCc3c(ncn3C3CCC3)C2)CCCC1 2325809198 OOCZOOBYXADNEN-CQSZACIVSA-N 271.408 3.465 0 50 CGAA O=C(NCCc1ccccc1)c1ccccc1Cl 63712 PLSUZSSOFMKWLH-UHFFFAOYSA-N 259.736 3.313 0 50 CGAA biogenic CCCC(=O)Nc1cc(OC)c(Cl)cc1OC 458052 XKCUAIBMHIOKEI-UHFFFAOYSA-N 257.717 3.096 0 50 CGAA COc1ccc(C(=O)[C@@H](Cc2ccccc2)N(C)C)cc1 4197265 GJTFPWQGSDQBFO-QGZVFWFLSA-N 283.371 3.051 0 50 CGAA CCCCC(=O)Nc1nonc1-c1ccc(OCC)cc1 6697212 REFRRHWUJRFXKF-UHFFFAOYSA-N 289.335 3.264 0 50 CGAA Cc1ccc(OCC(=O)N(C)C2CCCCC2)cc1C 6700725 WYXYOXWYSOVEPM-UHFFFAOYSA-N 275.392 3.473 0 50 CGAA Cn1ccc2c(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cccc21 101651745 NMRZIXUNKGHCDF-IHRRRGAJSA-N 280.371 3.120 0 50 CGAA Nc1ncccc1-c1nc2cccnc2n1-c1ccccc1 118232104 ONAFTMALZUFFHG-UHFFFAOYSA-N 287.326 3.065 0 50 CGAA Cc1ncc(CN(CCN(C)C)CC2CCCCC2)s1 349062453 LYTCOIBCXYYJBJ-UHFFFAOYSA-N 295.496 3.395 0 50 CGAA O=C(Nc1cnn(-c2ccccc2)c1)c1cc(Cl)ccn1 122352533 GWDHWSFEVNLTLW-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA O=C(Cc1ccccc1Cl)Nc1cnc2n1CCCC2 67654140 SETBTNHMZFQGIX-UHFFFAOYSA-N 289.766 3.054 0 50 CGAA CCCc1cc(C(=O)N(C)[C@H](C)c2nccs2)ccn1 65526535 DVJMXULHMVMXPA-LLVKDONJSA-N 289.404 3.324 0 50 CGAA Cc1cccc([C@@H](C)NC(=O)C23CCCN2CCC3)c1C 253404726 PWDDBDCMTNIMEV-OAHLLOKOSA-N 286.419 3.109 0 50 CGAA CC(C)c1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 6730703 NJPKCNGZOQEKMG-WFASDCNBSA-N 261.365 3.107 0 50 CGAA COC[C@@H]1CCN(C(=O)c2cc3ccccc3s2)C1 219993868 BVUTWCKZNYNWHT-LLVKDONJSA-N 275.373 3.010 0 50 CGAA CCc1ncc(NC(=O)c2scnc2C(C)(C)C)cn1 155747902 RIXUGTZZCZIZLA-UHFFFAOYSA-N 290.392 3.045 0 50 CGAA COc1ccc(-c2cnc3ccccc3n2)cc1OC 32586948 VFBYCHZYTRSMLD-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA CC1=CCC[C@H](C)[C@H]1CN[C@@H]1CC[C@H](C(=N)O)C1 333501574 CQMAVHFMKJFSRZ-FQUUOJAGSA-N 250.386 3.272 0 50 CGAA O=C(NCC1(c2ccccc2)CC1)[C@@H]1[C@H]2CCCC[C@H]21 245499832 YXUQYUZDORRDMU-ZSHCYNCHSA-N 269.388 3.271 0 50 CGAA CC(=O)c1ccc(O[C@H]2CCCC[C@@H]2O)c(Cl)c1 132565855 OASORNJZGNXSNE-JSGCOSHPSA-N 268.740 3.225 0 50 CGAA Cc1cc(CNC(=O)C2(c3ccccc3C)CCCC2)on1 290692967 JDAFBQAGGJCOQD-UHFFFAOYSA-N 298.386 3.420 0 50 CGAA Cc1cc(Br)c2ncc(C(=O)O)cc2c1 62864110 DZBCQPBAPWTCCE-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA in-vitro O=C(NCc1cnc2c(c1)CCC2)[C@H]1CC12CCCCC2 426440226 FBPZLWPGZQLKSB-OAHLLOKOSA-N 284.403 3.157 0 50 CGAA CC[C@@H]1CN2CC[C@]34c5ccccc5N[C@H]3[C@@H](C)[C@@H]1C[C@@H]24 230123559 KNZUAMRYQXIWSR-XTUMPFRCSA-N 282.431 3.489 0 50 CGAA CC(C)Cc1cc(C(=O)N[C@H](C)Cc2cccs2)on1 91350808 VAUBUPCQLJSBNR-LLVKDONJSA-N 292.404 3.296 0 50 CGAA Cc1cccc([C@H](C)Nc2nc3c(s2)c(C)nn3C)n1 96153070 ZBXHVVOJSQAVRO-VIFPVBQESA-N 287.392 3.215 0 50 CGAA CC1(C)C[C@H](C(=O)NCc2cccc(Cl)c2F)CCO1 97805782 LFYMETCCSFGIFC-SNVBAGLBSA-N 299.773 3.301 0 50 CGAA CSc1cccc(NC(=O)NCCC[C@@H]2CCOC2)c1 96141142 NZBZBVORERSRJY-GFCCVEGCSA-N 294.420 3.347 0 50 CGAA CC(C)NC(=O)[C@H]1CC(Cc2cccc3ccccc23)=NO1 299771109 SHUFDBYILZCRPR-QGZVFWFLSA-N 296.370 3.052 0 50 CGAA C[C@@H](CN1CCCCC1)c1n[nH]c(Cc2cccs2)n1 822182763 RHVRTIPEZXEMMT-LBPRGKRZSA-N 290.436 3.046 0 50 CGAA Cc1cccc([C@@H]2CCCN(Cc3cc[nH]n3)C2)c1 670459562 DXRHNGPHWLLNNZ-OAHLLOKOSA-N 255.365 3.098 0 50 CGAA O=C(NC[C@@H]1CCS1)Nc1ccc(C(F)(F)F)cc1 1875269961 KNUHJNOOBYYLSJ-JTQLQIEISA-N 290.310 3.332 0 50 CGAA Cc1cc(C)cc([C@H]2CCC[C@H]2N[C@@H]2C[C@]3(C(=O)O)C[C@H]23)c1 1875396862 GMSQFVBFWLMOJR-VYIWNADRSA-N 299.414 3.392 0 50 CGAA c1csc(CNC2(CN3CCCCC3)CCCCC2)n1 952960103 MKLVAKLNOAFLNZ-UHFFFAOYSA-N 293.480 3.422 0 50 CGAA O=C1CCC[C@H](c2cn(-c3cc(F)cc(Cl)c3)nn2)C1 899745447 HETCQVUSMHPVDO-VIFPVBQESA-N 293.729 3.287 0 50 CGAA C[C@H](c1nc2ccccc2s1)N(C)CCCC(=O)O 86801962 IFKMVKJYIZLZBI-SNVBAGLBSA-N 278.377 3.154 0 50 CGAA CC1(C)OB(B2Nc3cccc4cccc(c34)N2)OC1(C)C 169810187 WWUSOISWGYNXKX-UHFFFAOYSA-N 293.972 3.336 0 50 CGAA in-vitro Cc1ccoc1C(=O)NCc1ccc(Cl)cc1F 189284943 KCPOHZQHEDGQTI-UHFFFAOYSA-N 267.687 3.311 0 50 CGAA Cc1cnc(CNc2ncc(C(F)(F)F)cc2Cl)[nH]1 585132724 PMVGCGCPQGNBMT-UHFFFAOYSA-N 290.676 3.397 0 50 CGAA CC(C)(N)CCC(=O)N1CC2(CCC2)c2c(F)cccc21 648052398 IQBGEODKSXOFQV-UHFFFAOYSA-N 290.382 3.112 0 50 CGAA Cc1ccnc(NC(=O)[C@@H](Cc2ccccc2)C(C)C)n1 194652853 WTWYXTBJTBRHEP-HNNXBMFYSA-N 283.375 3.238 0 50 CGAA O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccccc1F 288022 WBWWNPAYNJUAGW-ZROIWOOFSA-N 285.249 3.309 0 50 CGAA COc1cc(N)c(Br)cc1C(C)(C)C 202159019 SZMJKRPKCOTAHV-UHFFFAOYSA-N 258.159 3.337 0 50 CGAA in-vitro CC[C@@]1(O)CCC[C@@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@H]21 1704340826 NCEYPKQNEBZFCA-WSISFWEXSA-N 299.414 3.099 0 50 CGAA CCOc1ccc(/C=C/c2nc3ccccc3[nH]c2=O)cc1 4170472 WYTZLNBNBAMKML-FMIVXFBMSA-N 292.338 3.492 0 50 CGAA CC1(C)CCc2nnc(-c3ccc4ccccc4n3)n2C1 1616038259 JQZBLKHVOZHYBH-UHFFFAOYSA-N 278.359 3.466 0 50 CGAA CCc1ccc(-c2noc([C@H](C)c3cnccn3)n2)cc1 1616039518 PUQRQGBAVJBZEA-LLVKDONJSA-N 280.331 3.241 0 50 CGAA CC[C@]1(C)Cc2c(sc3[nH]c(=S)nc(N)c23)CO1 5686592 LSKFYHUINFRSJU-GFCCVEGCSA-N 281.406 3.177 0 50 CGAA O=C(Nc1nnc(CCc2ccccc2)s1)c1ccco1 17207115 OWOWSASWQGANHX-UHFFFAOYSA-N 299.355 3.169 0 50 CGAA aggregator CCCCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 17440368 IGCBCPHGLVHXKC-UHFFFAOYSA-N 297.358 3.463 0 50 CGAA CCC1(NC(=O)Nc2cc(-c3ccco3)nn2C)CCC1 252496352 PHJUVSHVEQJDGN-UHFFFAOYSA-N 288.351 3.134 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1C 74372 AKCYJYOWSDYVMT-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA COc1ccc2nc(NC(=O)C3CCC3)sc2c1 467154 ZGQRYGKDYHAGIU-UHFFFAOYSA-N 262.334 3.044 0 50 CGAA CN(CCc1ccccn1)Cc1ccc(Br)o1 23115216 UNHCXEYBNYVJRY-UHFFFAOYSA-N 295.180 3.112 0 50 CGAA O=C(c1c(F)cccc1Br)C(F)(F)F 40571482 VIAZLBYMYOENQS-UHFFFAOYSA-N 271.007 3.333 0 50 CGAA COc1cc(OC)c2c(c1)O[C@@H](c1ccccc1)CC2=O 58120 IAFBOKYTDSDNHV-CQSZACIVSA-N 284.311 3.410 0 50 CGAA biogenic,in-vitro Cc1noc(C)c1CC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 246354763 KNHRVVAVRBNPRB-WDBKCZKBSA-N 276.380 3.014 0 50 CGAA C1CCC(O[C@H]2CO[C@H](OC3CCCCC3)CO2)CC1 390921 FQGWGBQRBWUELL-IYBDPMFKSA-N 284.396 3.384 0 50 CGAA Cc1ccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1Cl 397247 QALPBNLXOGCGGN-GHMZBOCLSA-N 282.771 3.290 0 50 CGAA Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O 406630 KDCNGAZTEPFIKL-UHFFFAOYSA-N 251.285 3.104 0 50 CGAA COCc1nc(C)c(C(=O)N2CC3(CCC3)C[C@H]2C)s1 225460150 DKNHFBVHBXBWJN-SNVBAGLBSA-N 294.420 3.003 0 50 CGAA CC[C@@H](CNc1ncnc2oncc12)Oc1cccc(C)c1 225504847 RWNPNLJWZIBVIU-LBPRGKRZSA-N 298.346 3.196 0 50 CGAA COCCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1 66129002 BCZTZXHNODXJCT-QGZVFWFLSA-N 296.370 3.290 0 50 CGAA CCc1nc2c(s1)[C@H](N[C@H]1CC[C@H](CO)CC1)CCC2 121402751 HEUBKDMFMFQCHJ-FRRDWIJNSA-N 294.464 3.224 0 50 CGAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CC[C@H]1CCCO1 252092370 HHMGFZPRKWBKRF-LXTVHRRPSA-N 265.397 3.125 0 50 CGAA COc1ccc(-c2ccccc2C(N)=O)c2ccc(C)nc12 65526186 PMEADXTXYFJNJL-UHFFFAOYSA-N 292.338 3.318 0 50 CGAA Fc1cccnc1NCc1c[nH]nc1-c1cccs1 366428319 DMNDMTGUAQWUMW-UHFFFAOYSA-N 274.324 3.284 0 50 CGAA CC[C@H](Nc1cc(C(C)C)nc2ccnn12)c1ccnn1C 72162105 YXQVKNBIFBCAQZ-LBPRGKRZSA-N 298.394 3.149 0 50 CGAA C[C@@H](C(=O)O)n1ccc2cc(Br)ccc21 75234280 NPDPZJAIXBADEQ-ZETCQYMHSA-N 268.110 3.049 0 50 CGAA Cc1nnc(-c2ccccc2C(=O)O)c2ccccc12 219813824 ZSMZKZNYIFUWRW-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA CNc1cc(C)nc2c(C)c(-c3ccc(C)cc3)nn12 40216913 OYBQGLLITYQDIS-UHFFFAOYSA-N 266.348 3.363 0 50 CGAA C[C@@H](NC(=O)CC1=CCCCC1)c1nc(C(C)(C)C)no1 174673778 WXVDSWGAUZPPOC-LLVKDONJSA-N 291.395 3.435 0 50 CGAA CCn1ncc(NC(=O)c2cc(Cl)ccc2OC)c1C 138180991 AMXPVZZARXRADG-UHFFFAOYSA-N 293.754 3.126 0 50 CGAA COCC[C@H]1CCCCN1C(=O)c1ccccc1SC 221361019 DYOFWUBLRSEXBH-CYBMUJFWSA-N 293.432 3.440 0 50 CGAA CC1(CC(=O)N2CCCC[C@@H]2c2ncon2)CCCCC1 133661975 AGBQJAVNZOZLBL-CYBMUJFWSA-N 291.395 3.484 0 50 CGAA Cc1ccc(NC(=O)N[C@H](C)CCc2ccco2)cn1 96135723 MVTBCTYKDRRIQO-GFCCVEGCSA-N 273.336 3.126 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@@H](CCC(N)=O)C1 179708657 DFBNOGSLOXRTIC-VMEIHUARSA-N 286.419 3.067 0 50 CGAA COC(=O)c1cccc(-c2cc(O)ccc2Cl)c1C=O 95218065 OFAPTLAKCGKOGK-UHFFFAOYSA-N 290.702 3.312 0 50 CGAA CCCc1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1 95375677 GCSDPXFTPSYOEH-UHFFFAOYSA-N 272.283 3.218 0 50 CGAA CCOC(=O)c1ccc(Oc2cccc(N)c2)cc1 98210535 LMFKZNSWHIIXAM-UHFFFAOYSA-N 257.289 3.238 0 50 CGAA CC(=O)NCc1cccc(-c2ccccc2CN(C)C)c1 96130345 ZRDDONNWRNOLDW-UHFFFAOYSA-N 282.387 3.051 0 50 CGAA CCc1nccn1CCN1CCC(c2ccccc2)CC1 244795512 RHSOWARHOBSOBT-UHFFFAOYSA-N 283.419 3.325 0 50 CGAA COC[C@@H]1CCCN1Cc1cc(C2CCCCC2)no1 244773985 PKARPMLKYPHMEE-AWEZNQCLSA-N 278.396 3.333 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ccc(C=O)cn2)CC1 665887146 UODBUTDAIXVPLS-UHFFFAOYSA-N 290.363 3.009 0 50 CGAA Cc1cccc([C@@H]2CCCN(C(=O)Cc3ccncc3)C2)c1 584896762 JYFOXPRERPQUTM-GOSISDBHSA-N 294.398 3.339 0 50 CGAA O=C(O)c1c(-c2cccs2)noc1C(F)(F)F 675057773 OGPOCVXCALMWRW-UHFFFAOYSA-N 263.196 3.120 0 50 CGAA Cc1onc(-c2cc(Br)cs2)c1C(=O)O 675057699 KQPIVXHQDMLPKR-UHFFFAOYSA-N 288.122 3.172 0 50 CGAA CCCCc1ncc(CN(C)Cc2cccc(OC)c2)[nH]1 670446516 VGNYDMHKJXPOQF-UHFFFAOYSA-N 287.407 3.393 0 50 CGAA CC(C)n1nccc1/C=C/c1ncc(Br)cn1 1875280376 ZWMZQMZSYLLOCB-ONEGZZNKSA-N 293.168 3.187 0 50 CGAA C[C@@H](CCc1ccccc1)NCC1(CO)CCCC1 135076025 RUCBRPDAKUPABR-HNNXBMFYSA-N 261.409 3.150 0 50 CGAA O=C(NCc1ccc(C2CC2)cc1)c1cnn2c1CCCC2 191311718 ILNQQUMCVFTJFI-UHFFFAOYSA-N 295.386 3.027 0 50 CGAA CCc1ccccc1C(=O)N1CCCCC[C@@H]1c1ncon1 192445021 AUOLORWXIGNAII-OAHLLOKOSA-N 299.374 3.390 0 50 CGAA CC(C)(O)[C@H]1CCN(c2ccc3cc(Cl)ccc3n2)C1 1506416131 HYOMFKZFANSCRO-LBPRGKRZSA-N 290.794 3.485 0 50 CGAA Cc1ccc(-c2nccn2-c2cccc3c2CCO3)o1 1772817638 SQECHGPHXYKWFR-UHFFFAOYSA-N 266.300 3.376 0 50 CGAA CC[C@H](C)[C@@H](CO)N[C@H](C)Cc1ccc(Cl)cc1 20543385 RVVDRSVIQQXSAS-YWPYICTPSA-N 269.816 3.268 0 50 CGAA CN(c1ccccc1)S(=O)(=O)Cc1cccc(Cl)c1 13632420 DYVIVVAGKNDSAE-UHFFFAOYSA-N 295.791 3.306 0 50 CGAA C[C@@]12CC3CC(c4nnc(N)s4)(C1)C[C@](C)(C3)C2 16576802 UHDCZTHQKYYBPZ-HJHQOWQESA-N 263.410 3.368 0 50 CGAA C=Cc1ccc(C(=O)N2CC(=O)Nc3c(F)cccc32)cc1 253416586 UZWGBJDVCOIUPD-UHFFFAOYSA-N 296.301 3.068 0 50 CGAA O=C(NC1(c2cccc(Cl)c2)CCCC1)c1cc[nH]n1 152542697 GGJIFWQFSQLSBX-UHFFFAOYSA-N 289.766 3.262 0 50 CGAA CCC[C@@]1(CO)CCN(CCOc2c(C)cccc2C)C1 808796801 RHWZFDQJMCYPQA-GOSISDBHSA-N 291.435 3.167 0 50 CGAA CN(C)c1ncccc1-c1ccc(Cn2ccnc2)cc1 1243659484 VQOQBGRZBCCZKU-UHFFFAOYSA-N 278.359 3.059 0 50 CGAA C=CC(=O)Nc1cc(NC(=O)C2CC3(CC3)C2)ccc1F 829800825 JZJADVIMWHLPNG-UHFFFAOYSA-N 288.322 3.079 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1 240244 RMIPNYZSSWUAIC-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA Cc1c(Cl)cccc1C(=O)N1CCCC[C@H]1CC(=O)O 219539987 JYKJPKKDHJWXSP-NSHDSACASA-N 295.766 3.118 0 50 CGAA Cc1ccc(OCCCn2ccnc2)c(Cl)c1 2901597 UXUICNOBSTWMQK-UHFFFAOYSA-N 250.729 3.314 0 50 CGAA Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc(F)cc2)cc1 13938134 VVBWZMBPJZNYLE-GFCCVEGCSA-N 293.363 3.174 0 50 CGAA Cc1nnc(CN2CCCC[C@@H]2c2nccs2)s1 271459931 UCOLORMUYPQPMF-SNVBAGLBSA-N 280.422 3.030 0 50 CGAA CCn1ccc(-c2nnc3n2CC[C@H](C(C)(C)C)CC3)n1 2100482355 STZLBKFGXFKZFL-GFCCVEGCSA-N 287.411 3.160 0 50 CGAA O=C1Cc2cc(Cl)cc(C(=O)c3ccccc3)c2N1 39334346 NPHJDKGTHGICQE-UHFFFAOYSA-N 271.703 3.066 0 50 CGAA CN1CCN(Cc2ccc(C3CCCCC3)cc2)CC1 2325864104 HAFGYVJALMTYRJ-UHFFFAOYSA-N 272.436 3.482 0 50 CGAA CC(C)(C)OC(=O)N1CCCCC12CCC(=O)CC2 953101468 XTRCLFHOEMDESD-UHFFFAOYSA-N 267.369 3.289 0 50 CGAA Cc1cccc(NC(=O)COc2ccc(C)c(C)c2)n1 170949 AMJBZHJNMFPMSU-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA COc1ccc(CN[C@H]2CCCC[C@H]2C)c(OC)c1 182890 XQVGEFBUWFDHKZ-DOMZBBRYSA-N 263.381 3.372 0 50 CGAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCCCC2)c1 245841 MFSKQYNVSZNUGB-MRXNPFEDSA-N 291.435 3.344 0 50 CGAA CC(C)OC(=O)c1ccc(-c2ccc(CO)o2)cc1 360899 CELFMHMZYVXKOX-UHFFFAOYSA-N 260.289 3.004 0 50 CGAA CCOC(=O)CNc1ccc(OCc2ccccc2)cc1 398591 SXBRYBUOFKTAFF-UHFFFAOYSA-N 285.343 3.241 0 50 CGAA Cc1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1 399875 YPJOHDQJXCJQOH-UHFFFAOYSA-N 260.358 3.277 0 50 CGAA CCSc1nnc(NC(=O)c2ccccc2F)s1 437955 FMGWPLFNQZQFHG-UHFFFAOYSA-N 283.353 3.042 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2cccs2)c1 451173 PJMSFMSTEMOECP-UHFFFAOYSA-N 276.386 3.183 0 50 CGAA Cc1ccc(Cl)cc1-n1cnc2ccccc2c1=O 608788 UHNYIINAEVHHHJ-UHFFFAOYSA-N 270.719 3.348 0 50 CGAA CNC(=O)c1ccccc1-c1nc(-c2ccc(C)cc2)no1 2429922 QBLPMTWIQTWSHR-UHFFFAOYSA-N 293.326 3.072 0 50 CGAA CC(C)CC[C@@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21 3894397 QWFJIWANTWCIHT-OAHLLOKOSA-N 286.419 3.348 0 50 CGAA biogenic COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C)cc1 6728733 DAVPZVVUOBBYLT-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA O=C1CCCc2c1cnn2-c1nc2ccccc2s1 6755334 IBKAZVCBWCQJSN-UHFFFAOYSA-N 269.329 3.001 0 50 CGAA CCc1nnc(NC(=O)c2cccc(Cl)c2)s1 9088682 GTVRMKRZMJVHAX-UHFFFAOYSA-N 267.741 3.006 0 50 CGAA CC[C@@H](NC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1 9487768 UMJINTINKJRJKR-CQSZACIVSA-N 293.370 3.373 0 50 CGAA CC1(NC(=O)CSc2nc3ccccc3s2)CCC1 55175144 OLVXMGIZJJANRW-UHFFFAOYSA-N 292.429 3.447 0 50 CGAA COc1cccc(-c2cc(O)n(-c3ccccc3)n2)c1 100070111 PXYMECZZUFOOSP-UHFFFAOYSA-N 266.300 3.254 0 50 CGAA Cc1nnc(-c2ccccc2-c2ccccc2CO)o1 67803641 WBLRRPBHXKPJLR-UHFFFAOYSA-N 266.300 3.204 0 50 CGAA COc1ccc2c(c1)OC(C)(C)CN(CCSC)C2 421030638 CDHMKFXILXOENC-UHFFFAOYSA-N 281.421 3.031 0 50 CGAA Cc1ccc(-c2c[nH]c([C@H]3CC(=O)N(C(C)C)C3)n2)c(C)c1 23310306 MLCXALXEEKHVCP-AWEZNQCLSA-N 297.402 3.418 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)no1 252552837 VASBQQVYQMARMP-TZMCWYRMSA-N 262.353 3.168 0 50 CGAA Cc1nc(-c2cccc(NC(=O)[C@@H]3CC=CCC3)c2)n[nH]1 79707787 DPAOTSWLFGJENA-GFCCVEGCSA-N 282.347 3.075 0 50 CGAA C[C@H](C(=O)N(C)Cc1ccnc2ccccc12)n1cccc1 71524014 OVTDZYWHAYALHJ-CQSZACIVSA-N 293.370 3.256 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1c(C)n(C)c2ccc(OC)cc12 97527857 WGTRLLVMYXODMT-CYBMUJFWSA-N 298.386 3.286 0 50 CGAA CCn1cnnc1CN(C)Cc1ccc(CC(C)C)s1 97244004 ZPXQMRUCDNHSOE-UHFFFAOYSA-N 292.452 3.190 0 50 CGAA CCOC(=O)c1ccc2c(c1)ncn2C1CCCC1 252500884 TXUPHZIADKDKRT-UHFFFAOYSA-N 258.321 3.328 0 50 CGAA Cc1cccc(OC2CN([C@@H](C)CCn3ccnc3C)C2)c1 670471854 SMHHDMOJFDTKKP-HNNXBMFYSA-N 299.418 3.042 0 50 CGAA COc1ccc(-c2ccc(F)c3nc(O)ccc23)c(CO)c1 1875324482 AFXKFHNQANKJHH-UHFFFAOYSA-N 299.301 3.247 0 50 CGAA CC(C)NCCOCCOc1ccc(C(C)C)cc1 2975080 AYQIJELFQBKLER-UHFFFAOYSA-N 265.397 3.203 0 50 CGAA O=C(O)c1cc(Br)c(C(F)F)s1 1772773048 HEFGWWUUQPNKBZ-UHFFFAOYSA-N 257.055 3.146 0 50 CGAA Cc1ccsc1C(=O)N1CC[C@](O)(C2CCC2)[C@@H](C)C1 1565526400 FDWQRSJLRLETPS-BLLLJJGKSA-N 293.432 3.070 0 50 CGAA CCc1nc(NCCc2ccc[nH]2)c2ccsc2n1 272246271 LIAWKGQHKFQRMD-UHFFFAOYSA-N 272.377 3.236 0 50 CGAA CC[C@H](NC[C@@H](C)[S@](C)=O)c1cccc(Cl)c1F 170080301 YSAJLKRVWAIHRD-ZMDDKVTMSA-N 291.819 3.287 0 50 CGAA Cc1noc(C)c1C(=O)OC[C@@H]1CCOc2ccccc21 170596221 SQBWBXGXGAASDC-LBPRGKRZSA-N 287.315 3.015 0 50 CGAA C[C@@H](Cc1ccccc1)OC(=O)C1C[C@@H]2CC[C@H](C1)C2=O 170679037 JUXSNZXNUGIVIL-NTQSIJHJSA-N 286.371 3.166 0 50 CGAA Cc1ccc(F)c(CNc2cnc3[nH]nc(C)c3c2)c1 189346754 DVEZXVNYJVWIJA-UHFFFAOYSA-N 270.311 3.326 0 50 CGAA Cc1sc2ncnc(NCC3CCOCC3)c2c1C 65356366 DOIRCSZSTHZJFC-UHFFFAOYSA-N 277.393 3.147 0 50 CGAA COC(=O)c1c(-c2ccccc2Cl)csc1N 442805 ICMQOSDBGOSLFT-UHFFFAOYSA-N 267.737 3.437 0 50 CGAA in-vitro Fc1ccccc1CC[C@@H]1CCCN(Cc2ncc[nH]2)C1 12301793 LHDKWSJIQAIGRC-AWEZNQCLSA-N 287.382 3.394 0 50 CGAA CCOc1ccc(CNC(=O)COc2ccccc2C)cc1 13647177 DMFGOGTWJZJHHM-UHFFFAOYSA-N 299.370 3.089 0 50 CGAA Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1 14218818 AFZWZVLPIMHLSE-UHFFFAOYSA-N 277.389 3.267 0 50 CGAA in-vitro Cc1ccc(C(=O)O)cc1NCc1ccc(F)cc1 16578420 KLGHFVSPDLKNQA-UHFFFAOYSA-N 259.280 3.444 0 50 CGAA CC(C)N1CCC(Nc2nc3cc(F)ccc3o2)CC1 114446465 SBHVDRJGPQDJRA-UHFFFAOYSA-N 277.343 3.252 0 50 CGAA CC(C)C[C@H]1COCCN1C(=O)Nc1cc(C(C)C)on1 266374406 JKVJCTOSZVERQU-LBPRGKRZSA-N 295.383 3.077 0 50 CGAA Cc1cccc(N2CCN([C@H]3CCC(C)(C)C3)CC2)n1 1258600925 BSKZPCQWFDJFOD-HNNXBMFYSA-N 273.424 3.091 0 50 CGAA CC(C)Oc1cncc(C(=O)Nc2cnoc2C(C)C)c1 1262638992 PFQOHUALYMZZDA-UHFFFAOYSA-N 289.335 3.233 0 50 CGAA CN(Cc1csc(-c2ccccc2)n1)C[C@H]1CCOC1 72164427 OEWRVZNFJRQFSY-CYBMUJFWSA-N 288.416 3.278 0 50 CGAA Cc1ccsc1CN(C)Cc1ccc(CC(=O)O)cc1 383720141 JXNWPDQIKMKXJY-UHFFFAOYSA-N 289.400 3.316 0 50 CGAA CCOc1cc(C(=S)N2CCC(C)CC2)ccc1O 81696 TVURMARLMPYSNN-UHFFFAOYSA-N 279.405 3.198 0 50 CGAA O=C1CSc2ccc(NC(=O)C3CCCCC3)cc2N1 4520644 YKBBIZVZWDPSPY-UHFFFAOYSA-N 290.388 3.250 0 50 CGAA CC1(C)CCC[C@H]1NC(=O)Nc1ccc2c(c1)NCC2 2325773109 TVZVLUXBNPDEBA-CQSZACIVSA-N 273.380 3.355 0 50 CGAA Cn1ncc2ncc(-c3ccc(OC(F)F)c(F)c3)cc21 2325865369 ZUINCRZWIKIXAY-UHFFFAOYSA-N 293.248 3.376 0 50 CGAA Cc1csc(NC(=O)c2ccccc2Cl)n1 69051 UFSFGWLLOBIAFF-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA O=C(O)COc1ccc2ccccc2c1Br 96485 KKZQQUCWIZZKDD-UHFFFAOYSA-N 281.105 3.066 0 50 CGAA CCOc1cc(C=O)ccc1OC(=O)C1CCCCC1 127171 CZHYHHCVVUOCOL-UHFFFAOYSA-N 276.332 3.384 0 50 CGAA biogenic C[C@@H]1CCCC[C@H]1n1cnc2cc(C(=O)O)ccc21 257668 CQDSMHFDHHLAIS-ZWNOBZJWSA-N 258.321 3.486 0 50 CGAA Oc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1 409857 UJIDNHBMDZSSBF-UHFFFAOYSA-N 271.345 3.474 0 50 CGAA O=C(CCc1ccccc1)Nc1ccc2c(c1)OCCO2 441615 ZPAJBAXPAOVCIQ-UHFFFAOYSA-N 283.327 3.029 0 50 CGAA O=C(Nc1cccc(Br)c1)c1ccncc1 453038 HMUYPESKNCANFY-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA CC(=O)c1cccc(NC(=O)NCc2cccs2)c1 611030 IVTWZCWHVJCMJN-UHFFFAOYSA-N 274.345 3.272 0 50 CGAA CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCC2)c1 614938 VSNCJSQDCYMPMY-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA COc1ccc(Cl)cc1-c1nc(-c2cccnc2)no1 617968 GNXCNHFYGZUFFP-UHFFFAOYSA-N 287.706 3.461 0 50 CGAA CCOC(=O)[C@@H](Nc1ccccc1)c1ccccc1 1614539 HQRDTQDUUUEGHZ-HNNXBMFYSA-N 255.317 3.403 0 50 CGAA Cc1cc[n+](CCCCC[n+]2ccc(C)c(C)c2)cc1C 2156601 XUYXYGRWCRVOHF-UHFFFAOYSA-N 284.447 3.366 0 50 CGAA C[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O 4363047 BKDKXNATKWPCJX-FZMZJTMJSA-N 285.343 3.102 0 50 CGAA Cc1ccc(-n2nc3c(C)nnc(C)c3c2C)cc1 4565899 NLKNXSMXDVXSTG-UHFFFAOYSA-N 252.321 3.049 0 50 CGAA CCOc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)cc1 100633880 UOYLIBCQUVINRK-IYBDPMFKSA-N 299.370 3.321 0 50 CGAA CSc1ncc(-c2ccc(Cl)cc2)c(N)n1 57477995 ABZSRJDBGVBOKD-UHFFFAOYSA-N 251.742 3.101 0 50 CGAA COc1ccccc1CCN[C@@H]1CCc2ccccc2C1 23282394 LDMNJIAEGYBMMB-GOSISDBHSA-N 281.399 3.385 0 50 CGAA COc1ccc(-c2c(C=O)cnn2-c2ccccc2)cc1F 27825207 IGZMMPLVVVLEMN-UHFFFAOYSA-N 296.301 3.500 0 50 CGAA O[C@@H]1CCCC[C@@H]1[C@H]1CCCN1c1ccnc2ccncc12 281981984 VBNQLERRWZRELN-MZMPZRCHSA-N 297.402 3.150 0 50 CGAA O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1 91776 PJGDGLAAODVDOI-UHFFFAOYSA-N 293.351 3.238 0 50 CGAA aggregator O=C(c1c(O)c2ccccc2oc1=O)C1CCCCC1 5731623 BFOLEWWNGIMKJU-UHFFFAOYSA-N 272.300 3.262 0 50 CGAA biogenic Cc1cc(N[C@@H](C)Cc2ncccc2C)n2nc(C)cc2n1 72428890 QQQCKLNVCPJQFI-LBPRGKRZSA-N 295.390 3.093 0 50 CGAA Cc1cncc(-c2nc(CN(C)[C@@H](C)c3ccco3)no2)c1 450296987 HNQZTTLOUZTDHB-LBPRGKRZSA-N 298.346 3.226 0 50 CGAA Cc1nn(C)cc1C(=O)N1CC[C@@H](c2ccccc2)C[C@@H]1C 336454838 PJXPNANVHQFBJJ-XJKSGUPXSA-N 297.402 3.137 0 50 CGAA CCc1cccc(Nc2ncnc3c2ncn3C2CC2)c1 241965581 UUAGWKAUMPGFOW-UHFFFAOYSA-N 279.347 3.467 0 50 CGAA CCc1ccc(CNC(=O)c2cccc(CN(C)C)c2)cc1 241961275 UQXIPTJIYIXYIV-UHFFFAOYSA-N 296.414 3.241 0 50 CGAA Cc1nc(NC(=O)c2csc(NC3CC3)n2)sc1C 40288340 OLJLFNRXOQPOMO-UHFFFAOYSA-N 294.405 3.043 0 50 CGAA CCN(Cc1ccc2cn[nH]c2c1)[C@H]1CCOC(C)(C)C1 291526242 JRKVYDHFEPZFRC-HNNXBMFYSA-N 287.407 3.342 0 50 CGAA Cc1nc(C)c(-c2ccc([C@@H](C)N3CCOCC3)cc2)[nH]1 426597393 KULZXWAGPXQYKZ-CYBMUJFWSA-N 285.391 3.087 0 50 CGAA CCOc1ccc(Cl)cc1-c1nccnc1NC 426415703 YSAMMYHMJHJQRR-UHFFFAOYSA-N 263.728 3.237 0 50 CGAA c1ccc(-n2nc([C@@H]3CCOC3)nc2-c2ccoc2)cc1 97655467 QQPUIRFXEXLHOG-GFCCVEGCSA-N 281.315 3.031 0 50 CGAA C[C@@H]1CCN(CCCCC(=O)O)[C@@H]1c1cccc(F)c1 181571496 ZTRXFXUHUCONOV-WBMJQRKESA-N 279.355 3.464 0 50 CGAA CC(C)Nc1cc(CC[C@H]2COc3ccccc3O2)ncn1 244718984 LUQPYWPFWWQIRI-AWEZNQCLSA-N 299.374 3.070 0 50 CGAA C[C@@H](NC(=O)N(C)Cc1ccco1)C1=CCCCC1 534641441 ZJAWFZPLWKFYRI-GFCCVEGCSA-N 262.353 3.310 0 50 CGAA Cn1cc(NC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)cn1 299760663 IUHUCWFQUWXSTK-JKSUJKDBSA-N 298.390 3.268 0 50 CGAA Cc1cccc([C@@H](NC(=O)c2cnn(C(C)C)c2)C2CC2)n1 670459515 FVGNKYAWCQGGNT-INIZCTEOSA-N 298.390 3.049 0 50 CGAA c1ccc([C@H]2C[C@@H]3C[C@H]2C[C@@H]3NCCn2ccnc2)cc1 1875311230 QVYZBDSPMSLTNU-FJIDUMEYSA-N 281.403 3.055 0 50 CGAA CCC[C@@H](C(=O)N(Cc1ccncc1)C1CC1)n1cccc1 952871789 BLKONCIZHPBSIE-KRWDZBQOSA-N 297.402 3.416 0 50 CGAA Cc1oc(-c2cccs2)nc1CN1C[C@H](C)O[C@H](C)C1 15041870 KUHSDOCAARCNSH-PHIMTYICSA-N 292.404 3.321 0 50 CGAA COc1cccc(NC(=O)c2cc(F)ccc2F)c1 16652535 YGJFMYKASWRNGK-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA C=CC(=O)NCc1ccc(-c2ccccc2)c(C)c1 1335329918 BNNMTIFXBHYWNL-UHFFFAOYSA-N 251.329 3.464 0 50 CGAA CCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 85477193 YABQZKGJXREIFR-UHFFFAOYSA-N 299.392 3.217 0 50 CGAA in-vitro Cc1cc(C(=O)NC2CCCC2)ccc1Br 38536982 KYSNMNKVEXNILT-UHFFFAOYSA-N 282.181 3.430 0 50 CGAA in-vitro C[C@@H](C(=O)Nc1ccccc1[C@H](O)c1ccccn1)C1CC1 408516507 APDMDRIJMMFPCJ-PXAZEXFGSA-N 296.370 3.148 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N1CCC(C)(O)CC1 170082372 CVQASXBWDLDTTB-UHFFFAOYSA-N 282.771 3.027 0 50 CGAA Cc1cccc(NC(=O)Nc2ccc(O)c(Cl)c2)n1 170612219 HZHBBKGNXMNTSA-UHFFFAOYSA-N 277.711 3.393 0 50 CGAA COC(=O)[C@H](c1ccc(Br)cc1)C(C)C 41392999 YRCKHQQSBKSPKO-NSHDSACASA-N 271.154 3.362 0 50 CGAA in-vitro CCCC[C@@H]1CN(c2nnc(C)s2)C[C@H](C2CC2)O1 1875244524 NACRWJLQBYEOQQ-CHWSQXEVSA-N 281.425 3.021 0 50 CGAA CCCc1cnc(C)nc1N[C@@H](CC)c1ccnn1C 1529160003 VSTWCQPLLRGBRI-ZDUSSCGKSA-N 273.384 3.034 0 50 CGAA S=C(NCCc1ccccc1)Nc1ccccc1 5421376 MQOBLGHESXFRAZ-UHFFFAOYSA-N 256.374 3.216 0 50 CGAA in-vitro C[C@H](NC(=O)OC(C)(C)C)C(=O)C1CCCCC1 141849026 IUKIKGAICKWMEB-JTQLQIEISA-N 255.358 3.049 0 50 CGAA COc1ccc(/C=C/C(=O)Nc2nc(C)c(C)s2)cc1 474064 XSCAEAZHMMNMNE-RMKNXTFCSA-N 288.372 3.420 0 50 CGAA CSC[C@@H](C)c1nc(-c2coc(C(C)(C)C)n2)no1 1616040707 VCBOQABATLOPMN-MRVPVSSYSA-N 281.381 3.489 0 50 CGAA Cc1ccc(OCc2nc(C)c(C(=O)O)s2)cc1 5592622 SEGXHAGGSWSNIR-UHFFFAOYSA-N 263.318 3.037 0 50 CGAA O=C(Oc1ccc(Cl)c2ccccc12)N1CCOCC1 5904385 QPNNWTSCQYEDNZ-UHFFFAOYSA-N 291.734 3.324 0 50 CGAA CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccon1 12383122 QERLTEVQGXLSIO-LLVKDONJSA-N 274.320 3.204 0 50 CGAA CCc1ccc(O[C@H](C)C(=O)N2CCC[C@H](C)C2)cc1 13331838 QACFCEWQJYSZOI-UONOGXRCSA-N 275.392 3.275 0 50 CGAA COc1ccccc1C(=O)N[C@H](C)c1ccccc1OC 15967004 WVGSSFHSHFWEBW-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA CCOc1ccccc1OC/C=C/CN1CCCC1 16622560 GBTYVCYPBGOPBF-BQYQJAHWSA-N 261.365 3.116 0 50 CGAA Clc1ccc(OCCCN2CCOCC2)c(Cl)c1 19720853 ZGKLPXYIKRMRFX-UHFFFAOYSA-N 290.190 3.095 0 50 CGAA Clc1ccc(B2Nc3cccc4cccc(c34)N2)cn1 169975149 LOOOVWTVEWTQCX-UHFFFAOYSA-N 279.539 3.121 0 50 CGAA CC(C)[C@H](O)[C@@H](N[C@@H]1COC2(CCC2)C1)c1ccccc1 658288537 VLYYESWPIWCQRQ-ULQDDVLXSA-N 289.419 3.046 0 50 CGAA Cc1ccc(N[C@](C)(C(=O)O)c2ccccc2)cc1 19093520 DTCCVTNIHHMKCU-INIZCTEOSA-N 255.317 3.407 0 50 CGAA in-vitro CC[C@H](OC1CCCCC1)C(=O)NCc1ncccc1C 155525774 FPUQCDNCWKNQSP-INIZCTEOSA-N 290.407 3.134 0 50 CGAA Cc1c(CN[C@@H]2CCO[C@H](C)C2)n(C)c2ccccc12 300518858 LAJDLJYEBXLCSU-TZMCWYRMSA-N 272.392 3.144 0 50 CGAA c1ccc(C2CCN(CC[C@@H]3CCCO3)CC2)cc1 188620857 LIEXLKTYPAFOGR-KRWDZBQOSA-N 259.393 3.435 0 50 CGAA CC1=CCC[C@H](C)[C@H]1CNC[C@@H]1CCc2nccn2C1 328657103 ZZSAILZUFSBFFY-JYJNAYRXSA-N 273.424 3.028 0 50 CGAA Cn1cnc2nc(-c3cc(F)ccc3C(F)(F)F)ncc21 2100537244 KHUIICHOYBJDJL-UHFFFAOYSA-N 296.227 3.188 0 50 CGAA Cc1c(CNc2ncc(Cl)cc2Cl)cnn1C 225477032 SVDBJNPPQFYXBG-UHFFFAOYSA-N 271.151 3.042 0 50 CGAA O=c1[nH]c2ccccc2n1CCOc1ccc(Cl)cc1 117393 UGPWCWWBXXNIRX-UHFFFAOYSA-N 288.734 3.062 0 50 CGAA Cc1cc(C)c(S(=O)(=O)c2ccccc2)cc1C 185429 ONQVQRJKLWFABS-UHFFFAOYSA-N 260.358 3.445 0 50 CGAA CCN(CC)Cc1c(CC(C)C)oc(C)c1C(=O)O 249528 HFZOCCWWXYPZDV-UHFFFAOYSA-N 267.369 3.327 0 50 CGAA CCOc1ccccc1NS(=O)(=O)Cc1ccccc1 304095 PSXTXBXYJTZQSE-UHFFFAOYSA-N 291.372 3.027 0 50 CGAA CCC(=O)Nc1ccc(Br)c(Cl)c1 357442 UTCPSUJXHMKXBA-UHFFFAOYSA-N 262.534 3.451 0 50 CGAA Cc1cccc(C)c1NC(=O)OCc1ccncc1 392502 XUGWHTFGURQCPX-UHFFFAOYSA-N 256.305 3.447 0 50 CGAA Cn1c(SCc2ccc(F)cc2)nnc1C1CC1 412945 XVQZQJVQYSTAAK-UHFFFAOYSA-N 263.341 3.124 0 50 CGAA Cc1ccc(C(=O)O[C@H](C)CN2CCCCC2)cc1 4552915 ZEFKAOCINHDRSC-CQSZACIVSA-N 261.365 3.026 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2ccccc2OC)c1 6727076 BLXXDOKOIVGJRF-CYBMUJFWSA-N 299.370 3.124 0 50 CGAA COc1cc(C(=O)OC(C)C)ccc1OC(C)C 57953098 VMEUXSGWRPMUTJ-UHFFFAOYSA-N 252.310 3.048 0 50 CGAA CC1(C)[C@H](N[C@@H]2CCc3ccccc32)[C@@H]2CCO[C@H]21 227062757 GYUUXNKKYVEWHG-ZJIFWQFVSA-N 257.377 3.077 0 50 CGAA O=C(CSc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101367355 BABOLYHWOYNOEE-OBJOEFQTSA-N 261.390 3.084 0 50 CGAA CC(=O)N1CCCc2cc(-c3ccccc3CO)ccc21 67856584 OHKCPDCYLHLCMC-UHFFFAOYSA-N 281.355 3.145 0 50 CGAA COC1([C@@H](C)NC[C@H](CCO)c2ccccc2)CCCC1 421829383 HSCIZTNQKBXRGL-WBVHZDCISA-N 291.435 3.090 0 50 CGAA Cc1ccc(Oc2cccc(CN3CCCC3)c2F)nn1 67541759 KJJYHZMBJUTGAC-UHFFFAOYSA-N 287.338 3.312 0 50 CGAA CC(C)c1ccc([C@@H]2CC(=O)c3cnc(N)nc3C2)cc1 66324432 BTVSENCGKIPKMO-ZDUSSCGKSA-N 281.359 3.095 0 50 CGAA CCN(C(=O)c1csc([C@@H]2CCCO2)n1)C1CCCC1 120120953 CAKPEFTXFLXFSA-ZDUSSCGKSA-N 294.420 3.399 0 50 CGAA CC(C)(C)Cc1n[nH]c(=NCc2csc(C3CC3)n2)o1 329514316 YEFJVHPWVANENI-UHFFFAOYSA-N 292.408 3.026 0 50 CGAA Cc1cc(NC[C@H]2CCN(C3CC3)C2)nc2ccccc12 315102077 MLSUZTBZYOVRHH-CQSZACIVSA-N 281.403 3.439 0 50 CGAA c1cc(-c2nc(-c3cocn3)no2)cc([C@H]2CCCOC2)c1 333250033 YBICJDJRAAZJHX-ZDUSSCGKSA-N 297.314 3.286 0 50 CGAA O=C(Nc1ccc(F)nc1)N[C@@H]1CCC[C@H](C2CC2)C1 128207837 MIBUAJXKKSTIIS-NWDGAFQWSA-N 277.343 3.311 0 50 CGAA Cc1cscc1C(=O)Nc1nnc(CC(C)C)s1 175261926 PKGYMASSZNLROO-UHFFFAOYSA-N 281.406 3.359 0 50 CGAA O=C(c1cccc2ncccc12)N1CCCC[C@@H]1C(F)F 335920845 SADBSSPJWZKLOA-CQSZACIVSA-N 290.313 3.495 0 50 CGAA CCc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)nn1C 426370874 YKUQAPGYCXHBJI-CYBMUJFWSA-N 284.407 3.201 0 50 CGAA Fc1ccc(Br)cc1O[C@@H]1CCCCO1 225969164 IPIWGVAEIZYWTF-LLVKDONJSA-N 275.117 3.494 0 50 CGAA CCCCOc1cc(F)ccc1-c1cnc2nncn2c1 426548465 GVWCUQVOHGGXRA-UHFFFAOYSA-N 286.310 3.109 0 50 CGAA O=C1c2ccccc2OC[C@H]1CNCCCc1ccccc1 96026777 ZNOXNVPRZVIWQV-MRXNPFEDSA-N 295.382 3.100 0 50 CGAA C[C@H](NC(=O)c1csc2c1CC[C@@H](C)C2)[C@H]1CCCO1 239403195 RPKPPALGOYUFLI-UHIISALHSA-N 293.432 3.170 0 50 CGAA C1CCC(CCCc2nc([C@@H]3CCOC3)no2)CC1 96130554 WKJFEBYHDGNOPL-CYBMUJFWSA-N 264.369 3.477 0 50 CGAA CC(=O)c1cc(CC(=O)NC2CCCCCC2)cs1 97784768 XRKYSTXZLSWKQK-UHFFFAOYSA-N 279.405 3.332 0 50 CGAA Cc1nc(N)sc1-c1ccn(Cc2ccsc2)n1 299762340 UJGVWIKNYWHVET-UHFFFAOYSA-N 276.390 3.007 0 50 CGAA COc1ccc(CC[C@@H](C)NCc2cc(C3CC3)n[nH]2)cc1 584888952 OOAWETBTKWPNNI-CYBMUJFWSA-N 299.418 3.407 0 50 CGAA CC[C@@H](NC(=O)c1cccc(Cl)c1F)c1ncc(C)[nH]1 670438475 DQULVKDXVSQQOE-LLVKDONJSA-N 295.745 3.392 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)no1 267722329 KIFYSZCGCLRKSK-OAHLLOKOSA-N 288.322 3.490 0 50 CGAA Fc1ccc2[nH]c3c(c2c1)CN([C@H]1CCSC1)CC3 670468720 HJYDTMWTKZTASA-NSHDSACASA-N 276.380 3.171 0 50 CGAA COc1ccc(-c2nccc(Oc3cccnc3)n2)cc1 1161998566 HFFRWWALKVHMAR-UHFFFAOYSA-N 279.299 3.340 0 50 CGAA CN(CCN1C[C@@H]2CC[C@H]1C2)Cc1cnc2ccccc2c1 1076027154 DNEOLNVKPBIGQG-QAPCUYQASA-N 295.430 3.151 0 50 CGAA CCc1cnc(CNC(=O)N(CC)C2CC(C)(C)C2)s1 413334953 PCKHRQTVDUIPOY-UHFFFAOYSA-N 295.452 3.426 0 50 CGAA Cc1nn(C(=O)OC(C)(C)C)c(C)c1Br 38537869 ICZWOYCHFVRCGS-UHFFFAOYSA-N 275.146 3.046 0 50 CGAA in-vitro FCCSc1nnc2sc3ccccc3n12 169997918 FDQOLZMKQNMXIS-UHFFFAOYSA-N 253.327 3.006 0 50 CGAA CC(C)S(=O)(=O)c1c(Cl)cccc1Cl 197635152 VLCIDMMXPQCQIY-UHFFFAOYSA-N 253.150 3.176 0 50 CGAA in-vitro O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 433688 WELNOBSMQMZFAY-FPYGCLRLSA-N 285.274 3.206 0 50 CGAA NCc1cccnc1-c1ccc(C(F)(F)F)cc1 257369969 WUDFPRIJWWXYMB-UHFFFAOYSA-N 252.239 3.226 0 50 CGAA CCc1cc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)on1 1772812512 MGHAEJHCTBREIT-LLVKDONJSA-N 295.342 3.413 0 50 CGAA Cc1cc(O)cc(C)c1-c1ccc2nc(O)nc(O)c2c1 1772710768 WFEPNUZCGICIAB-UHFFFAOYSA-N 282.299 3.030 0 50 CGAA C[C@@H](NC(=O)c1cccc2ccccc12)[C@H]1CCCO1 12383339 PJGZDTXCQUXJRP-MLGOLLRUSA-N 269.344 3.137 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2cc(C)on2)c(C)c1 13331328 OLKFATJGTGRIGO-GFCCVEGCSA-N 274.320 3.006 0 50 CGAA O=C(Oc1ccccc1)N1CCN(c2ccccc2)CC1 16247681 XKQIITHNXREOGI-UHFFFAOYSA-N 282.343 3.008 0 50 CGAA CCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21 19757597 HNRDJUNVFHZJBQ-UHFFFAOYSA-N 299.399 3.277 0 50 CGAA Fc1ccc(CN2CCN(C3CCCCC3)CC2)cc1 19842498 VDJRJFNLJRQUDI-UHFFFAOYSA-N 276.399 3.276 0 50 CGAA CC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)cc2C1 204443149 ICNBNCIXLIGCGZ-UHFFFAOYSA-N 299.374 3.166 0 50 CGAA Cc1nc([C@H]2CCCCN2Cc2cccc(F)c2F)n[nH]1 335927550 CZISMPUQIXFRQA-CYBMUJFWSA-N 292.333 3.119 0 50 CGAA Cc1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1 230045371 IPYSCUISSQMNSR-JYJNAYRXSA-N 273.376 3.213 0 50 CGAA Cn1cc(CN(C/C=C/c2ccccc2)C2CC2)cn1 65397612 NYHDLMUIIIUDLP-VMPITWQZSA-N 267.376 3.098 0 50 CGAA Cc1ncc(CN2CC(Cc3ccc(F)c(F)c3)C2)s1 336822062 KHOVQIDKEBPBPF-UHFFFAOYSA-N 294.370 3.404 0 50 CGAA COc1ccccc1OCc1nc(-c2cccs2)no1 1420883 LBNJUYSFQVTUAU-UHFFFAOYSA-N 288.328 3.386 0 50 CGAA CO[C@H](C)c1nnc2n1CC[C@H](c1ccccc1)CC2 2100539300 BJORXGUAYIMBIN-TZMCWYRMSA-N 271.364 3.106 0 50 CGAA CC(C)c1nn(C)cc1-c1nc2cc(Cl)cnc2[nH]1 2050024745 FRGUPIAPIIDNFM-UHFFFAOYSA-N 275.743 3.135 0 50 CGAA OCCCCN[C@@H]1CCC[C@@H]1c1cccc(Cl)c1 2325840620 IUQHWNGGTTVKNJ-HUUCEWRRSA-N 267.800 3.338 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@@H]3[C@H](C)CCCN23)s1 2325864540 RYIPUCYSWNUQHJ-KGYLQXTDSA-N 277.437 3.177 0 50 CGAA CC1CCN(C[C@H](O)COc2ccc(C(C)C)cc2)CC1 127543 DVUSRTQNSVGNMY-KRWDZBQOSA-N 291.435 3.282 0 50 CGAA COc1ccc(OCC(=O)Nc2ccccc2Cl)cc1 320063 SDPXAIRHLOFIKV-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA O=C1O[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2O1 391313 ZCTOFPCNAIITEW-QDIHITRGSA-N 264.280 3.181 0 50 CGAA Cn1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1 610793 WMPOKPIMPVNCAO-UHFFFAOYSA-N 284.241 3.083 0 50 CGAA CC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 2790404 WIFHKFKUUAUAKR-UHFFFAOYSA-N 253.301 3.450 0 50 CGAA COc1cnccc1-c1ccc([C@@H](C)N2CCOCC2)cc1 2356157471 MLKXHYLDDCEPCG-CQSZACIVSA-N 298.386 3.150 0 50 CGAA c1ccc(Cc2ncoc2-c2[nH]nc3ncccc23)cc1 2356167674 XNJXMEMBNVFYRZ-UHFFFAOYSA-N 276.299 3.204 0 50 CGAA Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1ccc(O)cc1 4488967 PNCJXPUMWXZDGD-OAHLLOKOSA-N 267.328 3.483 0 50 CGAA Cc1ccsc1[C@@H]1CC(=O)Nc2cc3c(cc21)OCO3 4867916 JHJHWNKPBBZWKX-SNVBAGLBSA-N 287.340 3.259 0 50 CGAA COc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1 6296114 QGAUZTKPHDNEGO-UHFFFAOYSA-N 299.330 3.298 0 50 CGAA O=C(Nc1nnc(C2CC2)s1)c1ccc(F)cc1Cl 6699318 FFLJYZGEKYSXOB-UHFFFAOYSA-N 297.742 3.460 0 50 CGAA Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2)cc1C 6702768 OFNXLEQQXWFXCG-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA CC[C@@H](C)NC(=O)Nc1ccc(Br)cc1 6741731 WPWFESCLCLMBSP-MRVPVSSYSA-N 271.158 3.369 0 50 CGAA O=C(Nc1cccc(Cl)c1C(=O)O)c1ccccc1 6746606 CRAWHLUGVSBAOM-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA CCc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@@H]3C2=O)cc1 101726232 LWSWWGODBFKCKC-HOTGVXAUSA-N 283.371 3.485 0 50 CGAA CCc1ccc(CN(C)[C@H](C)Cc2cc(C)ccn2)nc1 55327879 MYJKQWDNGHPNFJ-OAHLLOKOSA-N 283.419 3.410 0 50 CGAA COCCN(Cc1ccc(Cl)nc1)Cc1cccs1 55340905 MKNIKKRSBJUDGG-UHFFFAOYSA-N 296.823 3.445 0 50 CGAA COC[C@H](c1ccccn1)N(C)Cc1cc(C)c(C)o1 65381704 ZDUJFDTXOBFEGI-MRXNPFEDSA-N 274.364 3.111 0 50 CGAA Cc1ccc(C)c(NC(=O)CCNc2nc(C)cc(C)n2)c1 65385371 IISIXIYZGWGLQF-UHFFFAOYSA-N 298.390 3.151 0 50 CGAA COc1ccc(C(=O)Oc2ccc(C=O)cc2Cl)cc1 336155 KJLKVECSHWCLJS-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA O=C(COC(=O)c1ccc(O)cc1)c1ccc(Cl)cc1 1406432 VAHGIUVPYHTMQV-UHFFFAOYSA-N 290.702 3.085 0 50 CGAA CCOC(=O)C(C)(C)c1csc([C@H](C)OCC)n1 123958692 VMIDZKIGOZRBBA-VIFPVBQESA-N 271.382 3.081 0 50 CGAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@@H]1CC=CCC1 72457765 ZFXCPHFPFXSQOY-MRXNPFEDSA-N 295.386 3.187 0 50 CGAA Cc1cc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)ccc1F 219896079 ZBBREMPYSUAOOU-CHWSQXEVSA-N 261.340 3.396 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@H](C)C2)cc1C 72431413 ZWQCYYSMIWAJIQ-WFASDCNBSA-N 275.392 3.329 0 50 CGAA CC[C@@H](C)n1ncc(NC(=O)N[C@H]2CC=CCC2)c1C 334076969 TXMFXRTVZFQSKB-YPMHNXCESA-N 276.384 3.393 0 50 CGAA CO[C@H]1CCCN(Cc2ccccc2SC)C1 215820387 LYYLTMKMZINSFQ-ZDUSSCGKSA-N 251.395 3.019 0 50 CGAA O=C(c1ccc(N2CCCC2)c(F)c1)N1CCC[C@H]1CF 334310691 GJGLNJLQPAQMME-ZDUSSCGKSA-N 294.345 3.000 0 50 CGAA Cc1noc(-c2ccc(NCC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc2)n1 39394725 FIQDRBPPWLGSKX-HZSPNIEDSA-N 296.374 3.454 0 50 CGAA NCc1ccc(-c2cnc3cccc(F)c3c2)cc1 1241917169 FVEPJKBFKYSGAA-UHFFFAOYSA-N 252.292 3.500 0 50 CGAA OCCCNc1nc(Nc2ccccc2)nc2ccccc12 41150130 HHCIRXKNYAEQSQ-UHFFFAOYSA-N 294.358 3.168 0 50 CGAA CCc1nc(N[C@H](C(=O)O)C(C)C)c2cc(C)sc2n1 41090724 XZNHSKOMBLYRGD-NSHDSACASA-N 293.392 3.083 0 50 CGAA CC1(C)C[C@@H](NC(=O)c2ccc(-c3ccco3)s2)CO1 617051626 PLQBIJHHLWKXNP-SNVBAGLBSA-N 291.372 3.305 0 50 CGAA COc1cc2c(Br)ccnc2cc1C 91301622 NMYYGKUKNAGYHE-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA Cc1cc(CN2C[C@@](C)(c3ccccc3)CCC2=O)ccn1 91644921 YPIGVLZBIDWYOV-IBGZPJMESA-N 294.398 3.470 0 50 CGAA CC(=O)CCC1(C)CCN(C(=O)OC(C)(C)C)CC1 98042877 KODYMSKXXMFCNZ-UHFFFAOYSA-N 269.385 3.393 0 50 CGAA CSc1cccc(-c2ccc(-n3cnnc3)nc2C)c1 96139116 KNVLBCLVONEOKT-UHFFFAOYSA-N 282.372 3.360 0 50 CGAA FC(F)(F)c1c[nH]c2nccc(Br)c12 95830180 ANLSLNIHKSZKLF-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA O=C(O)[C@]1(CC2CC2)CCCN(Cc2ccsc2)C1 91849014 BSEMIJAHERNNKW-HNNXBMFYSA-N 279.405 3.215 0 50 CGAA Cc1nc(CN(C)Cc2csc(Cl)c2Cl)n[nH]1 2325746663 JEWQVNBWEOTYOD-UHFFFAOYSA-N 291.207 3.113 0 50 CGAA CC1=C(N)c2ccc(Oc3ccccc3)cc2[S@@]1=O 252430812 LMXQTVUNXRWSSR-LJQANCHMSA-N 271.341 3.247 0 50 CGAA FC(F)(F)c1sccc1I 642885956 ZEBCHFYYIYWFQG-UHFFFAOYSA-N 278.036 3.372 0 50 CGAA CCCNC(=O)c1cccc(CN[C@@H](C)C2(Cl)CC2)c1 863983305 FPWFXLPSSYIDTL-LBPRGKRZSA-N 294.826 3.076 0 50 CGAA CO[C@@H]1CCN(C2CCN(c3ccc(Cl)cc3)CC2)C1 670468767 WCRWZTCORDYODN-MRXNPFEDSA-N 294.826 3.030 0 50 CGAA CCn1nc(C2CC2)cc1-c1cncc([C@]2(C)CCO2)c1 1875309882 SQDNVZCFHAZLNU-KRWDZBQOSA-N 283.375 3.478 0 50 CGAA CC1(C)CN(c2cnc(F)cn2)[C@H]1c1ccccc1 952894263 MRMFIMDXHAJKCQ-AWEZNQCLSA-N 257.312 3.203 0 50 CGAA CCC[C@H](C(=O)Nc1ncccc1C)n1cccc1 952962535 CEVOCIOXWGSZLT-CYBMUJFWSA-N 257.337 3.171 0 50 CGAA CCc1ccc(CN(C)Cc2csc(NC)n2)cc1 244724182 MPFZXNOFWWIXPM-UHFFFAOYSA-N 275.421 3.379 0 50 CGAA Cc1ccc(I)cc1Br 55161625 ANRAKTDEUFLKDO-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA in-vitro CSCCCN(C)C(=O)c1cc(F)c(F)c(F)c1F 281026240 CYQHCCUTPMFXQR-UHFFFAOYSA-N 295.301 3.068 0 50 CGAA NC(=O)c1ccc(NCc2ccc(Cl)c(F)c2)cc1F 190547044 FOKMQPRXGZWWAW-UHFFFAOYSA-N 296.704 3.329 0 50 CGAA NCc1ccc(-c2cc(F)cc3cccnc23)cc1 1241913650 GGRDPBVDXHTIOY-UHFFFAOYSA-N 252.292 3.500 0 50 CGAA Cc1cc(NCc2cc[nH]n2)cc(C)c1Br 192220029 UCSFMQVAXJLEKP-UHFFFAOYSA-N 280.169 3.401 0 50 CGAA Cc1nn(C)c(C)c1CCCN[C@@H](C)c1cccc(O)c1 194942807 XPMXERUNQHAHPQ-LBPRGKRZSA-N 287.407 3.026 0 50 CGAA Cc1cnn(CCOc2ccc(C(C)C)c(C)c2)c(=O)c1 195434156 RNICNTSFIKCYIY-UHFFFAOYSA-N 286.375 3.063 0 50 CGAA Cc1c(-c2ccccc2)noc1NC(=O)[C@@]1(C)CCCO1 1506401096 HUVRZUKIGPTMLW-MRXNPFEDSA-N 286.331 3.158 0 50 CGAA COCC1(CNCc2ccc(C)c3ncccc23)CCC1 1506428499 QRNIYHQUVGLXIG-UHFFFAOYSA-N 284.403 3.450 0 50 CGAA CCc1c(C)noc1NC(=O)Cc1cc(F)c(F)c(F)c1 1529091067 NRIBLLXGDUPCIR-UHFFFAOYSA-N 298.264 3.144 0 50 CGAA C[C@@H](CO)SCc1cc(Cl)nc(C(F)(F)F)c1 1616035055 ZVEXBBOBVCRGBS-LURJTMIESA-N 285.718 3.368 0 50 CGAA C[C@H](N[C@H](C)CC1COC1)c1nc(C(F)(F)F)cs1 1615585334 BZPZJMSYIBMJFQ-SFYZADRCSA-N 294.342 3.238 0 50 CGAA COc1ccc(CCN[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC 250446566 PMSIWNJDTXLLOJ-SOUVJXGZSA-N 275.392 3.025 0 50 CGAA CCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)s1 13327500 PXLLHNIMLMDSSV-UHFFFAOYSA-N 289.356 3.334 0 50 CGAA COC(=O)c1c(NC(=O)C(C)C)sc2c1CCCCC2 5094537 XYUYJOBRTKMMFM-UHFFFAOYSA-N 295.404 3.398 0 50 CGAA Fc1ccccc1COc1cccc(CNc2ncn[nH]2)c1 13943045 UBASXTQFXRKGTH-UHFFFAOYSA-N 298.321 3.135 0 50 CGAA Cc1ccc(N[C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 18283964 ATPBJMLEALQKOP-INIZCTEOSA-N 294.354 3.047 0 50 CGAA aggregator CSc1ccc(C(=O)N2CCOC3(CCCC3)C2)cc1 151153329 YNPGKRRHEURGTN-UHFFFAOYSA-N 291.416 3.194 0 50 CGAA c1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1 3152718 RVWAKGRFWFNZQF-UHFFFAOYSA-N 291.314 3.021 0 50 CGAA CC[C@@H](Cc1ccccc1)c1nc(-c2ncccn2)no1 545035006 CWKJGDYGXWKDOE-ZDUSSCGKSA-N 280.331 3.263 0 50 CGAA Cc1ccccc1[C@@H](C)N(C)Cc1cncc(C(=O)O)c1 903886161 AUIIPWBNXSXHJN-CYBMUJFWSA-N 284.359 3.281 0 50 CGAA O=C(NC1CCCCC1)NC(C(F)(F)F)C(F)(F)F 290391 GSEWSBMOXBPNPN-UHFFFAOYSA-N 292.223 3.112 0 50 CGAA biogenic CCCc1nc(CNc2ncnc(C)c2C)cs1 91439869 CPNUBPGQNLUSFK-UHFFFAOYSA-N 262.382 3.115 0 50 CGAA COc1ccccc1CNC(=O)CC1CCCCC1 315879 WIZWJRNCKJXFQR-UHFFFAOYSA-N 261.365 3.282 0 50 CGAA CCc1c[nH]c(=S)n(-c2cccc(Cl)c2)c1=O 392452 KWTYRJGZUQPLSJ-UHFFFAOYSA-N 266.753 3.111 0 50 CGAA CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 449608 GNYIJZMBLZXJEJ-UHFFFAOYSA-N 279.645 3.276 0 50 CGAA CCn1cnc2cc(NC(=O)c3ccccc3)ccc21 616957 RLCZSTFVSOQQKN-UHFFFAOYSA-N 265.316 3.309 0 50 CGAA CC1CCN(C(=O)c2ccc(NC(=O)C(C)C)cc2)CC1 619879 QBNDBWICGNQRIQ-UHFFFAOYSA-N 288.391 3.153 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)N2CCCC2)ccc1Cl 1460348 DSZJVVTWKBLPDH-NSHDSACASA-N 267.756 3.038 0 50 CGAA COc1ccc(Oc2ncc(Br)cn2)cc1 1497340 DVQJWLTUHCUAAF-UHFFFAOYSA-N 281.109 3.040 0 50 CGAA O=C(O)c1c(N2CCC3(CC3)C2)noc1-c1ccccc1 2356138831 IUXKFIWKMKUYSV-UHFFFAOYSA-N 284.315 3.030 0 50 CGAA CCOc1ccc2c3c(c(=O)oc2c1C)CCCC3 2551151 UFVXAYCXGXPILG-UHFFFAOYSA-N 258.317 3.379 0 50 CGAA O=C(N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2 3417371 QGWHBHBJGPJINC-OAHLLOKOSA-N 295.338 3.223 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2OC)c(C)c1 6699729 QGKVOXAQQNSPPK-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA Cc1c(F)ccc(Cl)c1NC(=O)NCC(F)(F)F 225484115 RDSLMZHQXUNRAR-UHFFFAOYSA-N 284.640 3.471 0 50 CGAA O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1 10461559 IGWGGIFHGRISPT-UHFFFAOYSA-N 294.354 3.175 0 50 CGAA CCOc1c(CNC[C@H]2CCCO2)cc(Cl)cc1OC 10474434 DIQFSTTUSXLNCE-CYBMUJFWSA-N 299.798 3.016 0 50 CGAA O=C(Nc1nnc(-c2ccco2)s1)c1cccs1 9349956 WXRQPPZMYMGBLI-UHFFFAOYSA-N 277.330 3.112 0 50 CGAA COc1ccc(C2=CN3c4ccccc4S[C@@H]3N2)cc1 101035866 QHGUWCWIMJIROF-MRXNPFEDSA-N 282.368 3.493 0 50 CGAA CN1CCC(N(C)CC2=CC[C@H]3C[C@H]2C3(C)C)CC1 103863068 RAHXEMCAPWJHLY-GOEBONIOSA-N 262.441 3.005 0 50 CGAA Cc1cc(CN2CCC[C@@H](CC(F)(F)F)C2)on1 420949280 OQKPEYRGLOQFMS-JTQLQIEISA-N 262.275 3.147 0 50 CGAA Cn1c([C@H]2CC(=O)N(C3CCCCC3)C2)nc2ccccc21 27755898 SHJFLKVYMVPGRS-ZDUSSCGKSA-N 297.402 3.222 0 50 CGAA Cc1nnc(NC(=O)c2ccccc2OC2CCC2)s1 118191593 UMCMAASFMBIMAR-UHFFFAOYSA-N 289.360 3.030 0 50 CGAA C[C@@H](CN1CCN(c2ccccn2)CC1)c1ccccc1 23281383 CHMLYWDFDMYPAW-INIZCTEOSA-N 281.403 3.007 0 50 CGAA CC/C=C/CC(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1 65373962 UQCATSIOQZZOLT-KOABKASLSA-N 293.432 3.090 0 50 CGAA CN1CC[C@@H](CNCC2CCCCC2)[C@@H]1c1cccnc1 328649329 UYVYPLSINKZESD-ROUUACIJSA-N 287.451 3.244 0 50 CGAA COC(=O)c1ccc(F)cc1-c1ccc(C=O)cc1 217049651 DZJWCOCQSHGJBW-UHFFFAOYSA-N 258.248 3.092 0 50 CGAA C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)C(C)(C)F 157281254 AHXULHAOWLUJCK-PWSUYJOCSA-N 267.319 3.278 0 50 CGAA Cc1cc(CN(C)CCn2ccc3ccccc32)on1 215516977 CRLBKQRPEAEYLG-UHFFFAOYSA-N 269.348 3.070 0 50 CGAA c1sc(C2CC2)nc1CNC[C@H]1CCOC2(CCC2)C1 449471677 DCWXIVDWMCDANV-LBPRGKRZSA-N 292.448 3.459 0 50 CGAA C[C@H](c1ccccc1)c1nccn1CCc1c[nH]cn1 71759121 CYBFQSJMBTXNBL-CYBMUJFWSA-N 266.348 3.001 0 50 CGAA Cc1[nH]nc(C(=O)N2CC3(CCCC3)[C@@H]2C(C)C)c1C 334765271 FUGMFHNRSVICAU-AWEZNQCLSA-N 275.396 3.067 0 50 CGAA C1CCC2(C1)CC[C@@H](CN[C@H]1CCCC13CCOCC3)O2 335065597 NHLPSPGYDWUKGP-HOTGVXAUSA-N 293.451 3.417 0 50 CGAA COCCCC(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@H]1C 241401077 NAZHRUHMNOGQOE-IIAWOOMASA-N 275.392 3.206 0 50 CGAA C[C@H](CCN1CC(N2CCCCC2)C1)c1ccccc1 97657116 LGBXTUNIOBZSCY-MRXNPFEDSA-N 272.436 3.350 0 50 CGAA CCc1nn(C)c(Cl)c1CN(C)Cc1nc(C)cs1 93336203 PIABRDJRFIAWER-UHFFFAOYSA-N 298.843 3.033 0 50 CGAA CCc1cnc(N[C@H](CC)c2ncccc2C)nc1 95382104 QKKWPLLIHRFZFN-CYBMUJFWSA-N 256.353 3.306 0 50 CGAA COC[C@@H](C)Oc1ccc(CNC2CCCC2)cc1 299759590 VAYMXLAOWARLAI-CYBMUJFWSA-N 263.381 3.133 0 50 CGAA CCn1nc(CNC(=O)[C@@H]2CC=CCC2)c2ccccc21 299782121 PGQGXGGGFNNMIR-CYBMUJFWSA-N 283.375 3.029 0 50 CGAA CCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(C)n1 823031322 PUWOCFPDJHIBNA-QGZVFWFLSA-N 297.402 3.409 0 50 CGAA CC(C)CCn1ccc2c(OCC(=O)O)cccc21 575440944 VSHVPFDRVATBLE-UHFFFAOYSA-N 261.321 3.151 0 50 CGAA O=C1Cc2cccc(-c3ccc(C4(O)CCC4)cc3)c2N1 864545740 WXVDJADFDDPRAK-UHFFFAOYSA-N 279.339 3.220 0 50 CGAA Clc1ccc2c(c1)CC[C@H](N[C@H]1CC13CCOCC3)C2 1171099602 JPYRIDPVYOSUGL-HOTGVXAUSA-N 291.822 3.356 0 50 CGAA CCOc1ccc(Oc2c(CC)c(C)nc3ncnn23)cc1 891443748 AEWMXSFTMYEXKE-UHFFFAOYSA-N 298.346 3.186 0 50 CGAA C[C@@H]1CCCC[C@@H]1CC(=O)N1CC[C@H](CCN(C)C)C1 1177527039 QUCXGHZVFTYNQO-OWCLPIDISA-N 280.456 3.003 0 50 CGAA CC[C@@H](C)[C@H](C)C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 630328965 WATUKGIHTRGYCJ-FDRIWYBQSA-N 289.375 3.495 0 50 CGAA CC(C)C[C@H](CN)CC(=O)OC[C@]1(C)CC1(Cl)Cl 408525574 DBYVTCJOGRAULO-JQWIXIFHSA-N 296.238 3.125 0 50 CGAA COc1ccc2c(c1)CN(C(=O)[C@H]1C[C@H]3CC[C@H]1C3)CC2 225224753 SDZKCQVUGZQGSM-JDFRZJQESA-N 285.387 3.016 0 50 CGAA CCc1ccc(OC(=O)c2ccc(-c3ncn[nH]3)cc2)cc1 170598270 OZRVFFBWSURAQX-UHFFFAOYSA-N 293.326 3.253 0 50 CGAA Cc1cc(N[C@@H]2CC[C@@H](C)C2)cc(N2CCN(C)CC2)c1 170608788 QWLSSTXXUSLTKE-GDBMZVCRSA-N 287.451 3.347 0 50 CGAA Cc1ncc(CN2CC(C(F)(F)F)C2)n1-c1ccccc1 585117052 PWEFFDRMDVYSRN-UHFFFAOYSA-N 295.308 3.175 0 50 CGAA Cc1nc(NC[C@]2(C)CC2(F)F)cc(-c2cccnc2)n1 664398268 CBEHTDJRKKDKMT-AWEZNQCLSA-N 290.317 3.304 0 50 CGAA Cc1c(Cl)cncc1NC(=O)N1C[C@@H]2CCCC[C@@H]21 667160267 UPFKJEHSCPBEKP-GWCFXTLKSA-N 279.771 3.450 0 50 CGAA COC[C@H](c1ccccn1)N(C)c1nc2ccccc2o1 1506421507 HENBIMFNHIADJX-CQSZACIVSA-N 283.331 3.047 0 50 CGAA COc1ccc(CN2CCC[C@]3(CCC[C@H]3OC)C2)cc1 1704302748 CBVLRYIFSIXWDF-QZTJIDSGSA-N 289.419 3.476 0 50 CGAA CN(Cc1ccccc1)C(=O)c1ccc(Br)o1 235881 VNCNDQKVESZPEC-UHFFFAOYSA-N 294.148 3.314 0 50 CGAA COc1cc(Br)cc(Br)c1 2579265 OQZAQBGJENJMHT-UHFFFAOYSA-N 265.932 3.220 0 50 CGAA in-vitro OCCC[C@H]1CCCN(Cc2cc(Cl)ccc2F)C1 216003571 RWRAGRTWSLYURR-GFCCVEGCSA-N 285.790 3.464 0 50 CGAA Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1 13839620 PUVLHTDUSYRGIP-UHFFFAOYSA-N 266.753 3.024 0 50 CGAA COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1 2748353 HYNBHAVCKOHIDZ-SDNWHVSQSA-N 295.382 3.457 0 50 CGAA c1cncc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)c1 328638193 PBAUPSPYGOPDTO-MRXNPFEDSA-N 282.391 3.021 0 50 CGAA Cc1cc(=NC(=O)N2CC[C@H](c3ccccc3)C2(C)C)[nH]o1 332218815 XPIJMMHOUSBFGS-CQSZACIVSA-N 299.374 3.205 0 50 CGAA Brc1ccc(N2CCCCCC2)nc1 32108449 MTYJNKMYXIMVFL-UHFFFAOYSA-N 255.159 3.225 0 50 CGAA in-vitro C=CC(=O)N1CCCC[C@H]1c1nc2ccccc2o1 848979200 JHZMGHQFOBAXBO-LBPRGKRZSA-N 256.305 3.067 0 50 CGAA CC(C)(C)C1CCC(C(=O)NC[C@@H]2CCCO2)CC1 1458792 WXGBVAIVXDYKJY-RUXDESIVSA-N 267.413 3.134 0 50 CGAA Cn1ncc2ncc(-c3cncc(C(F)(F)F)c3)cc21 2325865000 INUCDYCMGDXWQP-UHFFFAOYSA-N 278.237 3.049 0 50 CGAA COc1cc2ncnc(Nc3ccccc3)c2cc1OC 116934 MJKCGAHOCZLYDG-UHFFFAOYSA-N 281.315 3.391 0 50 CGAA in-vitro CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)c2ccccc2)C1 184653 NTBMZRJTZGTJRB-UONOGXRCSA-N 258.317 3.317 0 50 CGAA COc1ccccc1C(=O)N[C@H](C)c1ccccc1 270436 JZRONZHPJVGIEH-GFCCVEGCSA-N 255.317 3.186 0 50 CGAA Cc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)O 281062 ALZKLDYJMQRCIQ-UHFFFAOYSA-N 265.353 3.081 0 50 CGAA CCOc1cc(C=O)ccc1OC(=O)c1ccc(C)cc1 333559 HDGNEDYQYJBPAQ-UHFFFAOYSA-N 284.311 3.425 0 50 CGAA Cc1cccc(OCCn2c([C@H](C)O)nc3ccccc32)c1 472313 FGSMWSCSSHDVID-AWEZNQCLSA-N 296.370 3.477 0 50 CGAA CCOc1ccccc1C(=O)NCc1ccc(F)cc1 474996 PHMMWQGWNRWTNJ-UHFFFAOYSA-N 273.307 3.154 0 50 CGAA Cc1ccc(C(=O)NCc2ccco2)cc1Br 528501 GIVCCVDSSLCUQW-UHFFFAOYSA-N 294.148 3.281 0 50 CGAA COc1ccc(NC(=O)Nc2ncccc2C)cc1OC 611584 AURUGPITOALGMY-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA CCCn1c(S)nnc1-c1csc(C)c1C 2569138 UCRREUIQXDNIHO-UHFFFAOYSA-N 253.396 3.322 0 50 CGAA CSc1ncc(-c2ocnc2Cc2ccccc2)cn1 2356169223 NJLRITSHQQEJNZ-UHFFFAOYSA-N 283.356 3.444 0 50 CGAA Oc1cc(C(F)(F)F)nn1-c1nc2ccccc2s1 100027426 KSTKYFGYUFHICC-UHFFFAOYSA-N 285.250 3.206 0 50 CGAA CCCCc1nnc(NCc2c(F)ccc(O)c2F)o1 225516377 GAONLGZPSXYZDA-UHFFFAOYSA-N 283.278 3.008 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccccc1 53133185 RZBGGMHFGIUJNM-UHFFFAOYSA-N 278.311 3.298 0 50 CGAA C[C@@H](Cc1cccc(F)c1)NCc1cn2ccccc2n1 65455898 JJZBWPMPNSVXCH-ZDUSSCGKSA-N 283.350 3.194 0 50 CGAA CCCC[C@@H]1C[C@@H]1C(=O)NC1Cc2ccccc2C1 10493815 IJKAUXUFKNQNSK-ZBFHGGJFSA-N 257.377 3.096 0 50 CGAA Cc1ccc(-c2csc(NC(=O)[C@H]3CCOC3)n2)s1 69327059 ACKLCLRITYALPJ-VIFPVBQESA-N 294.401 3.155 0 50 CGAA CC#CC(=O)NCCc1csc2ccc(Cl)cc12 140405639 FBVHBFWPZMEELZ-UHFFFAOYSA-N 277.776 3.237 0 50 CGAA CC(C)c1ncc(NC(=O)c2cccc3cc[nH]c23)cn1 358469730 DDAKJIHUJHYIQO-UHFFFAOYSA-N 280.331 3.334 0 50 CGAA CO[C@H]1CCC[C@@H]1NC(=O)c1c(Cl)cccc1Cl 252495402 OPVBTWNNVUWDNU-QWRGUYRKSA-N 288.174 3.291 0 50 CGAA CC1(C)CCC(CC(=O)NCc2cscn2)CC1 120090447 RZXPRWPYECRQJU-UHFFFAOYSA-N 266.410 3.366 0 50 CGAA Cc1nn(C)cc1NC(=S)Nc1ccc(F)c(Cl)c1 2799281 MMHCZJBNWWTZLN-UHFFFAOYSA-N 298.774 3.330 0 50 CGAA O=C(c1cc(C2CC2)on1)N1CC[C@H](Cc2ccccc2)C1 172996905 VSIZTNMFHNPRAW-CQSZACIVSA-N 296.370 3.257 0 50 CGAA Cc1cccc(NC[C@@H](O)c2ccc(OC(F)F)cc2)n1 157608295 YOACQRWTOKWWEP-CYBMUJFWSA-N 294.301 3.137 0 50 CGAA C[C@H](C(=O)N1CCCC[C@@H]1CCC(=O)O)c1cccs1 237405350 CGGDLLAOTAHCPL-NWDGAFQWSA-N 295.404 3.098 0 50 CGAA O=C(C[C@@H]1CCc2ccccc21)N1CCC2(CCCO2)CC1 71752749 NDRIBYHSFSDDNS-INIZCTEOSA-N 299.414 3.278 0 50 CGAA Cc1ccc(CNC(=O)CC[C@@H](C)N2CCCC2)c(C)c1 426465391 AMUYYHPIYILFMJ-MRXNPFEDSA-N 288.435 3.184 0 50 CGAA NCCC[C@H](Cc1ccccc1)Oc1ccccc1 96027226 XTDNQPFXZXGRHW-QGZVFWFLSA-N 255.361 3.416 0 50 CGAA CC(=O)c1cccc(-c2ccc(CN(C)C)cn2)c1 97529033 FJFUNMFMIJGUQY-UHFFFAOYSA-N 254.333 3.013 0 50 CGAA CC[C@@H](Nc1nc(C)nc(C)c1C)c1cn2cccnc2n1 91364549 QVCGSCBLGNNCAQ-CYBMUJFWSA-N 296.378 3.008 0 50 CGAA CN(Cc1nc2cc(Cl)ccc2[nH]1)C[C@@H]1CCCOC1 244758145 OTDNUVJOSUQPBP-NSHDSACASA-N 293.798 3.075 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1cc(C(C)C)on1 534578890 LFCZECJFDURGES-LLVKDONJSA-N 254.374 3.091 0 50 CGAA Fc1ccc(-c2csc(CN[C@H]3CCCOC3)n2)cc1 534642376 ZQGBDDCMCVNEGS-ZDUSSCGKSA-N 292.379 3.218 0 50 CGAA C[C@H](NC(=O)c1cccc2c1COC2)C1=CCCCC1 1940193554 UJTYAINZBXNCLN-LBPRGKRZSA-N 271.360 3.336 0 50 CGAA CC[C@H](CN[C@@H]1CCn2ccnc21)Oc1ccccc1C 296862004 NOZRXFJMBHMYML-HUUCEWRRSA-N 285.391 3.084 0 50 CGAA CN(C(=O)Nc1cc(F)cc(F)c1)[C@H]1CCOC(C)(C)C1 299773812 FYDPZFMVOJWJAD-ZDUSSCGKSA-N 298.333 3.386 0 50 CGAA C[C@H](CC(F)(F)F)NCc1ccc(-c2ncon2)cc1 670449197 NFNAEPRINKYWBN-SECBINFHSA-N 285.269 3.167 0 50 CGAA CC1(C)[C@H](C(=O)N[C@@H]2C[C@]23CC3(F)F)[C@H]1c1ccccc1 1875404632 PIOYIPBICZLGCM-FOCJUVANSA-N 291.341 3.340 0 50 CGAA c1cc2ccnc(N3CCC[C@H]3[C@@H]3CCCOC3)c2cn1 1875275760 INNCRYGYFCTAAQ-ZBFHGGJFSA-N 283.375 3.025 0 50 CGAA Cc1n[nH]c(C)c1CCNC(=O)NC(C)(C)CC(C)(C)C 952969070 HGIMFFYWRSRALF-UHFFFAOYSA-N 294.443 3.083 0 50 CGAA c1ccc(-c2n[nH]cc2CN[C@@H]2CCCSC2)cc1 135701573 YAVYOSBPHDJMFZ-CQSZACIVSA-N 273.405 3.062 0 50 CGAA COC(=O)c1ccc(Br)cc1OC(F)(F)F 40442503 QWWIUYXPVVJVNS-UHFFFAOYSA-N 299.042 3.134 0 50 CGAA in-vitro C[Si](C)(C)c1c(C(F)(F)F)cnc2[nH]ccc12 169794203 FNUJUBLSTKUWMI-UHFFFAOYSA-N 258.319 3.127 0 50 CGAA in-vitro CCCCc1nc(CNCc2csc(C)n2)c(Cl)[nH]1 88399075 QOGNOCYIADJBDC-UHFFFAOYSA-N 298.843 3.460 0 50 CGAA CCN1CC[C@H](CN(C)CCSc2ccccc2)C1 1529110463 NVCFGPMTCIGCSC-OAHLLOKOSA-N 278.465 3.052 0 50 CGAA OC1([C@H]2CCCN2Cc2cccc(CC(F)(F)F)c2)CC1 1772805877 RAIVYQMAGCRLKG-CQSZACIVSA-N 299.336 3.281 0 50 CGAA CC(C)(C)C(=O)N1CCC[C@@H](Nc2ccc(F)cc2)C1 11839653 YHLMZGJRFPPKLJ-CQSZACIVSA-N 278.371 3.275 0 50 CGAA Cc1scc(C(=O)Nc2ccc3c(c2)OCCO3)c1C 13327506 BZAMAYAZKMZTPE-UHFFFAOYSA-N 289.356 3.388 0 50 CGAA Cc1ccc(/N=c2/ncc3c([nH]2)CC(C)(C)CC3=O)cc1 18189867 QNTJTLOEIHXVSM-UHFFFAOYSA-N 281.359 3.106 0 50 CGAA Cn1cc(CNc2ccc(-c3cn[nH]c3)cc2)c(C2CC2)n1 1857532366 VVLRMQAGARWFKO-UHFFFAOYSA-N 293.374 3.300 0 50 CGAA COc1ccc(COc2ccc(C=O)cc2OC)cc1 153397 GBRMICJGUFLYOU-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA in-vitro Fc1ccc(F)c(-c2ccc([C@@H]3COCCN3)cc2)c1 904841476 PFELPNFVGFANIM-INIZCTEOSA-N 275.298 3.293 0 50 CGAA CCS[C@@H](C)c1noc(CN2[C@@H](C)CC[C@H]2C)n1 151839682 GQTVLYFEVSNEJJ-AXFHLTTASA-N 269.414 3.257 0 50 CGAA CSc1ccccc1[C@H](C)NC(=O)c1ccco1 252489869 KDDYADBVIORALW-JTQLQIEISA-N 261.346 3.493 0 50 CGAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C 89043 RMCOHOACWTVAOB-UHFFFAOYSA-N 293.344 3.305 0 50 CGAA CSC1(CNC2=NC[C@H]3CC[C@@H](C)CN23)CCCCC1 2325864650 UUSGQILODYALIU-ZIAGYGMSSA-N 295.496 3.112 0 50 CGAA COc1c(-c2ccccc2)oc2ccccc2c1=O 162726 ZAIANDVQAMEDFL-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic COc1ccc(-c2nnc(S)n2-c2ccccc2)cc1 290141 NUWCQEKKUKYOIE-UHFFFAOYSA-N 283.356 3.232 0 50 CGAA CCc1ccc(OCc2nc(-c3ccncc3)no2)cc1 316765 KMKPHWNTUIXFGR-UHFFFAOYSA-N 281.315 3.273 0 50 CGAA CCn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21 615473 XTRFMGGGVUXKFB-UHFFFAOYSA-N 296.326 3.333 0 50 CGAA CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12 859298 NNRFLFDXJXSWIV-UHFFFAOYSA-N 298.294 3.476 0 50 CGAA Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1 2444474 WOYITQFYTHFWSQ-UHFFFAOYSA-N 282.347 3.024 0 50 CGAA Cc1ccc(SCCn2cnc3ccccc3c2=O)cc1 4842770 LUDANGYPDKLQQG-UHFFFAOYSA-N 296.395 3.497 0 50 CGAA COc1ccccc1N1CCN([C@H]2CCC[C@H](C)C2)CC1 4981239 MEPQVZPPPLLVQK-HOTGVXAUSA-N 288.435 3.396 0 50 CGAA CC(C)N1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1 6699370 NPRNLXNGVWOZHH-UHFFFAOYSA-N 295.814 3.334 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccc(C)o2)cc1 6730848 AESLAVLSVDFJNW-LLVKDONJSA-N 259.305 3.088 0 50 CGAA O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@H]1C=C[C@H]2C12CC2 101114540 CGVDYBBWNDAQHY-DMTCVQMQSA-N 299.757 3.042 0 50 CGAA NC[C@@H]1Cc2cccc(-c3cncc4ccccc34)c2O1 67948099 HWZJSSNYKGBZAZ-AWEZNQCLSA-N 276.339 3.164 0 50 CGAA CSCC[C@@H](C)NCC1CCN(C2CCCC2)CC1 65396016 GPYLUUKPHGSCIQ-CQSZACIVSA-N 284.513 3.372 0 50 CGAA Cc1ccccc1-c1nc(CN[C@H](C)c2ccco2)no1 253427099 DFAULOLJDJFGTP-GFCCVEGCSA-N 283.331 3.489 0 50 CGAA Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=O 3883330 JIECJZOAUXKLOV-UHFFFAOYSA-N 282.126 3.375 0 50 CGAA Cc1n[nH]c(C)c1CN1CC[C@@H]1c1ccc(F)cc1 216398874 DUIFLOBJWLQENF-OAHLLOKOSA-N 259.328 3.113 0 50 CGAA O=C(CCc1cncs1)N1CC[C@H](c2ccccc2)C1 432403410 BELJNSHGBZFLHP-AWEZNQCLSA-N 286.400 3.092 0 50 CGAA CCOC(=O)NC(=O)C(c1ccccc1)c1ccccc1 34022550 ILSZPWZFQHSKLW-UHFFFAOYSA-N 283.327 3.091 0 50 CGAA in-vitro CC[C@H](NC(=O)c1cccn1C(C)C)c1ccncc1 122649952 PSFLRIIKRSLJOM-AWEZNQCLSA-N 271.364 3.345 0 50 CGAA CCc1ocnc1C(=O)N1C[C@H](C)Cc2ccccc21 334427743 RXEIDBOHFOSBOR-LLVKDONJSA-N 270.332 3.076 0 50 CGAA CC(C)c1cc(C(=O)N2CCC[C@H]2c2ccccn2)on1 72782910 GKGYCYSOBKZWKI-AWEZNQCLSA-N 285.347 3.170 0 50 CGAA CC(C)Oc1ccc(C(=O)O)cc1NC(=O)[C@@H](C)C1CC1 263110065 JOVURFLKIJGSTA-JTQLQIEISA-N 291.347 3.157 0 50 CGAA CCc1nc(NC[C@@H]2CCCO2)c2cc(C)sc2n1 41090661 ZDLQOZIEMLUUBI-JTQLQIEISA-N 277.393 3.153 0 50 CGAA CC1CCN(c2cccc(Br)n2)CC1 44116823 HBFYWMZWKQXDFR-UHFFFAOYSA-N 255.159 3.080 0 50 CGAA Cc1ccc2ncc(CN[C@H]3CCC[C@H]3CCO)cc2c1 411654239 XIAQNAZUSSTQOD-RDJZCZTQSA-N 284.403 3.184 0 50 CGAA Cc1cccc(C(=O)N(C)CCc2ccncc2)c1Cl 179020581 LOISVSSQSDEGDY-UHFFFAOYSA-N 288.778 3.358 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@H]2c2nccs2)s1 221443706 VKCGTEQNXXCELD-JTQLQIEISA-N 278.402 3.490 0 50 CGAA CN(Cc1cc2ccccc2o1)C[C@H]1CCCCO1 80068330 XQMJHFSANGEEAP-CQSZACIVSA-N 259.349 3.434 0 50 CGAA COc1ccc(OC)c(-c2nccc3ncccc23)c1 1239663954 YPOMGJUFWKWGLG-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA CSc1nc2cc(Br)cnc2s1 259462036 NBKCPIFDXGMASQ-UHFFFAOYSA-N 261.169 3.176 0 50 CGAA O=C(NCC1(COc2ccccc2)CC1)[C@@H]1C[C@@H]2C=C[C@H]1C2 534588862 OGLPMKBXCMRXGU-HLLBOEOZSA-N 297.398 3.174 0 50 CGAA COc1ccc(C(=O)c2c(C)cccc2C)c(O)c1 1857795315 AJIRJEZLDUGQRK-UHFFFAOYSA-N 256.301 3.249 0 50 CGAA Cc1nc2ccc(CC(=O)N3CCC[C@@H](C)CC3)cc2[nH]1 670469587 DGBOONWBDXHKRX-GFCCVEGCSA-N 285.391 3.062 0 50 CGAA COc1cc(-c2ccc(O[C@H]3CCOC3)cc2)ccc1N 864534933 KLMLZGBCEQOFKG-HNNXBMFYSA-N 285.343 3.112 0 50 CGAA C[C@@H](c1ccc(F)cc1F)n1cc([C@@H]2CCCCO2)nn1 881268419 WNVHGMVCPMVYTD-BONVTDFDSA-N 293.317 3.407 0 50 CGAA NCC[C@H]1CN(C(=O)[C@H]2CC23CCCC3)c2ccccc21 1342304172 YSLHMGUOEIOGSA-DZGCQCFKSA-N 284.403 3.046 0 50 CGAA CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1 19536943 VWJAYGIZVFLNFB-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA CCOC(=O)c1cn2ncnc(Oc3ccccc3)c2c1C 95629971 QURNFBNWHYCIGF-UHFFFAOYSA-N 297.314 3.007 0 50 CGAA in-vitro C=Cc1ccc(C(=O)N2CC[C@@H](C3CCN(C)CC3)C2)cc1 277242929 CTHXCCBZQKLGFR-GOSISDBHSA-N 298.430 3.134 0 50 CGAA Oc1cccc(CCNc2ncnc3cccc(F)c23)c1 170625621 LUJIHDCXVVKNGU-UHFFFAOYSA-N 283.306 3.129 0 50 CGAA O=C([C@H]1CCC[C@@H](C(F)(F)F)C1)N1Cc2cccnc2C1 568503421 WTMKRZWORHKQER-CMPLNLGQSA-N 298.308 3.293 0 50 CGAA CC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(CC(=O)O)c1 659233141 VYQFKKLWOUBJLQ-SWLSCSKDSA-N 289.375 3.107 0 50 CGAA CN1CCCC[C@@H]1Cn1ccnc1-c1cccs1 1875248788 OVICNAQGTILFJY-GFCCVEGCSA-N 261.394 3.096 0 50 CGAA COCCCCN(C)C(=O)c1c(O)ccc2ccccc12 1615606434 YEVQIUUCVOGGRC-UHFFFAOYSA-N 287.359 3.044 0 50 CGAA CN(C)C[C@H]1CCCC[C@@]1(O)c1cccc(Cl)c1 5719558 YCYVEJKHHUUACO-UKRRQHHQSA-N 267.800 3.279 0 50 CGAA O=C(Nc1nncs1)c1csc2ccccc12 12756425 GTQYZPNLRJTNKY-UHFFFAOYSA-N 261.331 3.005 0 50 CGAA Cc1cc(S(=O)(=O)N[C@H](C)c2ccccc2)ccc1F 16578922 MTNRGOMGFZCLDK-GFCCVEGCSA-N 293.363 3.174 0 50 CGAA Cc1cccc(CN2CCC(C(=O)NC(C)(C)C)CC2)c1 16607169 DPKYAUUUROVOSA-UHFFFAOYSA-N 288.435 3.122 0 50 CGAA O[C@@H](CNCc1c(F)cccc1Cl)c1ccccc1 19872162 AIDZBNBIURRKQG-HNNXBMFYSA-N 279.742 3.302 0 50 CGAA Cc1onc(-c2cc(F)cc(Cl)c2)c1C(=O)O 160090289 SYCLEAKTRRNDGQ-UHFFFAOYSA-N 255.632 3.141 0 50 CGAA Cc1c(C(=O)O)c2cc(N)ccc2n1Cc1ccccc1 203977113 UESVMEVJQRUYRR-UHFFFAOYSA-N 280.327 3.278 0 50 CGAA COc1cccc(-c2nnc(-c3ccccc3)o2)c1 49343 OJJKBDBWNZRBFI-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA O=C(Nc1ccncc1F)C1(c2cccc(F)c2)CC1 122951816 GKFMAPDTSMOACK-UHFFFAOYSA-N 274.270 3.030 0 50 CGAA CC1(C)C[C@H](NC(=O)c2coc3ccccc23)CCO1 153760665 NMNHQENCYMLKLO-LLVKDONJSA-N 273.332 3.120 0 50 CGAA CC[C@@H](OC1CCCCC1)C(=O)NCc1ccco1 155031709 IGSZGRIWXUXANX-CQSZACIVSA-N 265.353 3.024 0 50 CGAA CC(C)[C@H](CC(=O)Nc1cnoc1)c1ccccc1 590672367 HEUQENFWWBBJBS-AWEZNQCLSA-N 258.321 3.443 0 50 CGAA O=C(c1cc(C(F)F)ncn1)N1CCC[C@H]1C1CCCC1 928995909 LZILPBDPDFGIGF-ZDUSSCGKSA-N 295.333 3.209 0 50 CGAA COc1cc(CNCc2ccc(F)cc2)cc(OC)c1 4891798 QMFQFXLHURDMTG-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA COc1ccc(CCN[C@@H]2CC[C@@H](C)C2)cc1OC 23280190 JJZJQWLRGRNPLB-TZMCWYRMSA-N 263.381 3.025 0 50 CGAA CC(=O)c1cc(-c2ccc3c(c2)CCCO3)ccc1N 2325852731 QFYRLLKZODITOG-UHFFFAOYSA-N 267.328 3.463 0 50 CGAA O=C(NC(=S)N1CCCCCC1)c1ccccc1Cl 146549 XTSITMAKTFEFFR-UHFFFAOYSA-N 296.823 3.231 0 50 CGAA CCOc1ccc(OCC(=O)N[C@@H](C)c2ccccc2)cc1 147164 AFJLVZWWLYEGPB-AWEZNQCLSA-N 299.370 3.342 0 50 CGAA CC(C)NC(=O)CSCc1ccccc1Cl 443977 XDCNCZXXIBSMEJ-UHFFFAOYSA-N 257.786 3.098 0 50 CGAA Cc1occc1CNCC[C@@H]1OCCc2ccccc21 922957652 DWETYKQXIQTSAU-KRWDZBQOSA-N 271.360 3.382 0 50 CGAA C[C@@H](O)c1nc2ccccc2n1CCOc1ccccc1 2443498 LJXRBVOYUQIKCW-CYBMUJFWSA-N 282.343 3.169 0 50 CGAA Cc1cc(C(=O)Nc2nccs2)c2ccccc2n1 3561910 UKEACVVJKGMPCK-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(N=O)[C@H]3CCC1 3877729 KCQORTUTSMTUNW-AWEZNQCLSA-N 255.321 3.324 0 50 CGAA c1ccc(SCCOCCN2CCCCC2)cc1 4841467 LTYXQKPHTKAYIT-UHFFFAOYSA-N 265.422 3.281 0 50 CGAA COc1ccccc1O[C@H](C)C(=O)Nc1ccc(C)cc1 6728729 DAVPZVVUOBBYLT-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA COCc1cccc(NC(=O)c2cccc(C)c2)c1 25334977 ITABTYNBQNGJTF-UHFFFAOYSA-N 255.317 3.394 0 50 CGAA COc1ccc(-c2cccc(-n3cccn3)c2)c(C(=O)O)c1 67846675 PUNVTDDWWOLSTA-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA FC(F)(F)c1nc(NC2CC2)c2ccccc2n1 32544595 GUGOZPOZHCHKIJ-UHFFFAOYSA-N 253.227 3.223 0 50 CGAA Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O 148334190 ZTWAZISELGQBHC-UHFFFAOYSA-N 287.750 3.490 0 50 CGAA CCOc1ccc(CN2CCC[C@@H](n3cc(C)cn3)C2)cc1 155243939 LJKMJUVMZHOZQC-QGZVFWFLSA-N 299.418 3.427 0 50 CGAA CC(C)CN(C)C(=O)c1cnc2c(Cl)cccc2c1O 253418047 HTPAUSRVSDJKOJ-UHFFFAOYSA-N 292.766 3.322 0 50 CGAA c1ccc2nc(N3CCC[C@H](c4nccs4)C3)cnc2c1 253420009 QADJGQVSIOZQFR-LBPRGKRZSA-N 296.399 3.470 0 50 CGAA CCC[C@@H]1COCCN1Cc1ccc(F)c(C)c1 216530584 QUDPIGXVCWTKCD-CQSZACIVSA-N 251.345 3.135 0 50 CGAA CCC(=O)NCc1cccc(-c2cccc3ccnn23)c1 72122475 XKKNXWWILVOYDS-UHFFFAOYSA-N 279.343 3.028 0 50 CGAA C[C@H](Cc1ccoc1)NCc1ccnc(N2CCCCC2)c1 449223309 XQEYURHKUIQIKY-OAHLLOKOSA-N 299.418 3.386 0 50 CGAA Cc1cccnc1NC(=O)N(C)CCOCc1ccccc1 177031352 LWOPWWZLUFXZKY-UHFFFAOYSA-N 299.374 3.071 0 50 CGAA Cc1cccc(CN2C[C@](C)(c3ccccc3)CCC2=O)n1 91745762 FVJAYKPKHBHXHB-LJQANCHMSA-N 294.398 3.470 0 50 CGAA CO[C@@H]1CCCC[C@H]1N[C@H]1CCCc2nc(C)sc21 361748583 BMQBMZYPFSAMMS-KWCYVHTRSA-N 280.437 3.376 0 50 CGAA O=C(CSCC1CC1)NCc1nc2ccccc2s1 299759861 ODTOKTYLINWSTI-UHFFFAOYSA-N 292.429 3.056 0 50 CGAA CC(=O)[C@H](O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 828574668 VXNJGOLEZIMEBU-CFVWQIKISA-N 296.451 3.320 0 50 CGAA Cc1nn(C(C)C)cc1CNc1cc(Cl)ccn1 585139147 OZYSKQHRIAXQCO-UHFFFAOYSA-N 264.760 3.433 0 50 CGAA c1ccc2c(c1)C[C@@H](c1nnc3n1CCCCCC3)O2 630951461 KQDFCBHTDBJINM-AWEZNQCLSA-N 269.348 3.071 0 50 CGAA Brc1cc2ncnc(N3CCCCC3)c2s1 651288917 XBLHRZXVFFXHNE-UHFFFAOYSA-N 298.209 3.444 0 50 CGAA Cc1c(CO)cccc1-c1ccc(CN(C)C)s1 904864148 BFWJDCMXRWZCAY-UHFFFAOYSA-N 261.390 3.277 0 50 CGAA CN(CCN(C)C1CCCC1)c1ccc(Cl)cn1 1506396808 OEUBPLGIMNSIOX-UHFFFAOYSA-N 267.804 3.046 0 50 CGAA O=C(/C=C/c1ccccc1)N1CCN(c2ccccc2)CC1 450100 FADBKIXZVPGOPE-VAWYXSNFSA-N 292.382 3.049 0 50 CGAA CCOc1cccc(/C=C2/SC(=S)N=C2O)c1O 2536861 RUURNKWQIUZWFU-RMKNXTFCSA-N 281.358 3.120 0 50 CGAA CCOC(=O)c1ccc(N2CCC(C)(C)CC2)cc1 8729847 NXQBRXZLDJYLMH-UHFFFAOYSA-N 261.365 3.490 0 50 CGAA in-vitro O=c1cn[nH]c(NC2CCCCCCCCCCC2)n1 9164637 VURNRXQPADXUPM-UHFFFAOYSA-N 278.400 3.250 0 50 CGAA Cc1nc(-c2ccccc2)sc1[C@@H](C)N(C)CC(=O)O 237421615 NWZPSMKCEZMPEC-LLVKDONJSA-N 290.388 3.196 0 50 CGAA Cc1cc(NC(=O)N(C)[C@@H]2[C@@H](C)CCC[C@H]2C)n(C)n1 239654004 BMDKSGAZOGLMPJ-YABSGUDNSA-N 278.400 3.017 0 50 CGAA O=C(NCCCc1cccc(F)c1)c1cc[nH]c1C1CC1 252509134 YCXHALKWYGJSST-UHFFFAOYSA-N 286.350 3.394 0 50 CGAA C[C@@H]1CCN(C(=O)Nc2cccnn2)[C@@H](c2ccco2)C1 162402844 OBGVAVWTYSJHNA-VXGBXAGGSA-N 286.335 3.075 0 50 CGAA O=C(Cn1ccc2ccc(Cl)cc21)NC1CCCC1 32094535 VIJOIOBPSPCJOD-UHFFFAOYSA-N 276.767 3.354 0 50 CGAA CN(C)CCCCN(C)Cc1ccc2ncccc2c1 32511789 PFBOQKAGFDVUPD-UHFFFAOYSA-N 271.408 3.008 0 50 CGAA O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1CC2CC1C2 2325842860 KUXBAJMAKIUATO-VBGHBELXSA-N 276.424 3.158 0 50 CGAA O=C(COc1ccccc1)Nc1ccccc1Cl 47677 FMOHXOTYTNYYBF-UHFFFAOYSA-N 261.708 3.358 0 50 CGAA CCc1cc2c(=O)n(CCc3ccccc3)cnc2s1 148812 NCWZKWKNAVCIAT-UHFFFAOYSA-N 284.384 3.263 0 50 CGAA CC[C@H](C)OC(=O)c1c(N)sc2c1CCCC2 373329 AATLUXISVORLDM-QMMMGPOBSA-N 253.367 3.164 0 50 CGAA COc1cccc(NC(=O)N(C)C2CCCCC2)c1 395430 REBHGAQWVYSZQZ-UHFFFAOYSA-N 262.353 3.492 0 50 CGAA O=C1CC[C@](C(=O)Nc2ccccc2)(c2ccccc2)C1 432798 MLZODBKXHRZWGC-GOSISDBHSA-N 279.339 3.316 0 50 CGAA Cc1cccc(OCC(=O)N[C@@H]2CCCC[C@H]2C)c1 447192 KEQHWIGMNIQQKA-UKRRQHHQSA-N 261.365 3.069 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)Cc1ccccc1 456335 NGMAWHHZFGWCRR-UHFFFAOYSA-N 284.384 3.051 0 50 CGAA CC(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1 615322 XAWQZJXFOUPZEE-UHFFFAOYSA-N 285.372 3.263 0 50 CGAA CCSc1ccccc1C(=O)Nc1cccnc1 611176 QJWGKXGWIXOWDY-UHFFFAOYSA-N 258.346 3.446 0 50 CGAA CC(=O)Nc1ccc(N2Cc3ccccc3C2)cc1 871661 YUQOKABAGILTHN-UHFFFAOYSA-N 252.317 3.165 0 50 CGAA CCCOc1ccccc1Cn1c(=O)oc2ccccc21 2502443 LXCSCBRELHFMMF-UHFFFAOYSA-N 283.327 3.432 0 50 CGAA CNc1ncccc1-c1ocnc1Cc1ccccc1 2356166294 RHVRAWHUBPOCKR-UHFFFAOYSA-N 265.316 3.369 0 50 CGAA O=C1N(c2ccccc2)c2ccccc2[C@]1(O)C(F)(F)F 3190435 LPMSDVVUOUVOMW-CQSZACIVSA-N 293.244 3.115 0 50 CGAA CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=O 4593619 WSDFNKPPSKGMIP-VIFPVBQESA-N 257.333 3.064 0 50 CGAA C[C@@H](C(=O)Nc1ccc(F)cc1)N1CCc2ccccc2C1 7378631 QALJIHKLHAPZQW-ZDUSSCGKSA-N 298.361 3.211 0 50 CGAA O=C(C[C@@H]1CCCN1Cc1cncc(F)c1)c1ccccc1 225493476 AMHFHZBXXNQNLS-KRWDZBQOSA-N 298.361 3.458 0 50 CGAA O=C(C[C@H]1CCCN1Cc1cncc(F)c1)c1ccccc1 225493441 AMHFHZBXXNQNLS-QGZVFWFLSA-N 298.361 3.458 0 50 CGAA Cc1cccnc1NCCn1ccnc1-c1ccsc1 67935184 OURURTGCIDIIKK-UHFFFAOYSA-N 284.388 3.427 0 50 CGAA Cc1noc(-c2ccccc2NC(=O)c2cccc(F)c2)n1 22458292 NBHQJRPJLKSOCT-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA COc1ccc(-c2nc(C)c(C(C)=O)s2)cc1OC 1402760 GYXYMXZWDUOYMZ-UHFFFAOYSA-N 277.345 3.338 0 50 CGAA Fc1cccc([C@H]2CC[C@@H](NCc3csnn3)C2)c1 253428039 GHONREJNYUWRHY-WCQYABFASA-N 277.368 3.103 0 50 CGAA CCN(Cc1nccn1C)C[C@@H](C)c1ccccc1 216401877 LYNWIMGSDDOKRE-CQSZACIVSA-N 257.381 3.046 0 50 CGAA CC(C)(C(=O)Nc1cccc(-c2cn[nH]c2)c1)C1CC1 367561388 GRJHHDXKABOXAF-UHFFFAOYSA-N 269.348 3.451 0 50 CGAA Nc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1 127938435 OGLCWGIUVQHPPS-UHFFFAOYSA-N 284.750 3.478 0 50 CGAA CCCOc1ccc(C(=O)Nc2cccnc2)cc1 37868745 HYGQZYIDZIFNKZ-UHFFFAOYSA-N 256.305 3.123 0 50 CGAA CC(=O)c1cc(CN(C)Cc2ncccc2C)cs1 215711666 ONTHHSROIKMQSA-UHFFFAOYSA-N 274.389 3.286 0 50 CGAA CCC(=O)Nc1cccc(C(=O)N2[C@H]3CCC[C@H]2CC3)c1 334402058 ZIUSZMXAKJEMIA-GJZGRUSLSA-N 286.375 3.192 0 50 CGAA CC1(C)C[C@@H](NCc2nc3cc(F)ccc3o2)C(C)(C)O1 132588572 WDZBSECLYCOXFM-CYBMUJFWSA-N 292.354 3.403 0 50 CGAA O=Cc1c(Br)cccc1OC(F)(F)F 85471783 DMQSWMRWBJCGFH-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA CCS[C@H](C)C(=O)NCc1c(C)ccc2ncccc12 221444491 HTUQWSGGUSPFGE-GFCCVEGCSA-N 288.416 3.301 0 50 CGAA O=C(c1cccnc1)N1CC[C@@H](CC2CCCC2)C1 225448248 FAVPKEWOXJGXLN-AWEZNQCLSA-N 258.365 3.124 0 50 CGAA COc1ccccc1C(=O)Nc1cccc(/C=C/C(=O)O)c1 226322546 BTILXVOMAJFQDX-MDZDMXLPSA-N 297.310 3.045 0 50 CGAA CCSCCc1nc(C2CC2)nn1C(C)(C)C 96151746 OADJJQLWKTVWJQ-UHFFFAOYSA-N 253.415 3.206 0 50 CGAA CC1=C(c2ccccc2)[C@H]1C(=O)NCC1(N(C)C)CCCC1 534667032 YJIKPDYDTHFRHQ-KRWDZBQOSA-N 298.430 3.081 0 50 CGAA COC(=O)Cc1c(C(F)(F)F)cccc1C(F)(F)F 263624699 SSUFCPZHXFYJGR-UHFFFAOYSA-N 286.171 3.440 0 50 CGAA CC[C@@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 670460388 XIGLMULSBNBOSR-MRXNPFEDSA-N 290.451 3.249 0 50 CGAA Cc1ccc(NCc2ccc(Cl)cc2F)c(=O)n1C 1875317124 NYPLELOYJDLXBS-UHFFFAOYSA-N 280.730 3.098 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1ccc(F)cc1Cl 1875378773 KBXRQIUMWLRZIS-BDJLRTHQSA-N 257.736 3.198 0 50 CGAA CCCc1nc(C)c(CN[C@H](C)CCn2cccn2)s1 952974735 OWVNXWDGCBLSGR-GFCCVEGCSA-N 292.452 3.169 0 50 CGAA Cc1ccsc1CN(C)Cc1n[nH]c(C)c1Cl 952976964 YVPLUIQFACLFMN-UHFFFAOYSA-N 269.801 3.373 0 50 CGAA COCc1nccc(NCc2ccc(Cl)c(C)c2)n1 893167308 DINAFLWCYOIFMK-UHFFFAOYSA-N 277.755 3.197 0 50 CGAA O=C(Nc1cncc(Cl)c1)[C@@]12CCCC[C@H]1C2 895073662 HXGHUZQBFHUZKP-TVQRCGJNSA-N 250.729 3.254 0 50 CGAA CC(C)(C)Oc1cccc(NC(=O)c2cnc3n2CCC3)c1 888556876 UJTFWLNVCITOIB-UHFFFAOYSA-N 299.374 3.259 0 50 CGAA O=C(c1ccc(Cl)cc1F)N1CCCCCC1 52537425 ONGNWWAMBNKVPK-UHFFFAOYSA-N 255.720 3.495 0 50 CGAA CC[C@H](C)N1CCN(Cc2cccc(Cl)c2)CC1 19788726 RACYVLBFNZFEKP-ZDUSSCGKSA-N 266.816 3.256 0 50 CGAA CCOC(=O)c1cc(N(C)Cc2ccco2)ncc1Cl 170601967 FVJMOTGPJLDYES-UHFFFAOYSA-N 294.738 3.141 0 50 CGAA C[C@H]1CO[C@H](c2cccc(Cl)c2)CN1C(=O)C1CC1 187094832 MPTCLTIERUZWPA-HZMBPMFUSA-N 279.767 3.038 0 50 CGAA CCc1nc(NCc2ccns2)c2ccsc2n1 585117928 CMDFIZLJJVGZAU-UHFFFAOYSA-N 276.390 3.322 0 50 CGAA CCOC[C@H]1CCCN(c2ncnc3c(F)cccc23)C1 302914864 VGOKFUGINQBOAI-LBPRGKRZSA-N 289.354 3.022 0 50 CGAA O=C1CC[C@H](CSC[C@@H]2CC[C@H]3C[C@@H]3C2)CCN1 596367126 GCIZHNARFHSPKV-CRWXNKLISA-N 267.438 3.072 0 50 CGAA C[C@H]1CN(C/C=C/c2ccc(F)cc2)CC[C@]1(O)C1CC1 219405516 LOTFCMFLLMKMFL-AMVWBUNWSA-N 289.394 3.322 0 50 CGAA CC(C)(c1nc(-c2cc(O)nc(Cl)c2)no1)C(F)F 1616039163 WXJPKGZBMQGGKJ-UHFFFAOYSA-N 289.669 3.033 0 50 CGAA c1cc2c(cn1)[C@@H](c1ccc3c(c1)OCO3)CCC2 1772702769 LLWTVJDEWXSGKR-CYBMUJFWSA-N 253.301 3.279 0 50 CGAA CC(C)(C)NC(=O)c1cccc(NC(=O)C(C)(C)C)c1 5379533 ZWJOWUAYONAUIZ-UHFFFAOYSA-N 276.380 3.200 0 50 CGAA CCOP(=O)(N=P(O)(OCC)OCC)OCC 5462672 DFIXRJUBOQBJQL-UHFFFAOYSA-N 289.205 3.179 0 50 CGAA COc1ccc(C(=O)CSc2nnc(C)s2)cc1C 5066615 RFKDDNHBEYJFFT-UHFFFAOYSA-N 294.401 3.139 0 50 CGAA CC(C)(C)c1ccc(OCCOCCN2CCCC2)cc1 5383889 KISXYIDXQVEBEQ-UHFFFAOYSA-N 291.435 3.475 0 50 CGAA COc1ccc2ccccc2c1CN1CCC[C@H](CO)C1 5729831 CERNYGYBEWSHHI-AWEZNQCLSA-N 285.387 3.053 0 50 CGAA COc1cccc(C(=O)O)c1OCc1ccccc1F 11828464 PEQSVCDEWZXVQF-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA COc1ccccc1Nc1nc(C)nc2c1CCC2 11907786 OBKOOUDREFGVIV-UHFFFAOYSA-N 255.321 3.026 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)CCc1ccccc1 13328517 PIFDMWXHOBDMIV-GFCCVEGCSA-N 286.375 3.297 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2ccccc2F)cc1 16576938 NNLXIUDQINWERM-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA FC1(F)CCN(c2ccc(C(F)(F)F)nc2)CC1 169725753 DLPXMADSRGFNSI-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA C[C@](O)(CNC(=O)c1cc(F)ccc1F)C1CCCCC1 240902770 IVGYSPYQRYVGHL-INIZCTEOSA-N 297.345 3.026 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccccc2F)c1C 122270 DZMRVCWTBNLYKJ-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1 406297 YLCIQNSBPFTAIV-AWEZNQCLSA-N 253.345 3.438 0 50 CGAA N[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H]2c2ccccc2Cl)C1 227794340 PCDWLXFOBVIDMN-LALPHHSUSA-N 292.810 3.131 0 50 CGAA Cc1ccc2nc(-c3ccccc3C)oc(=O)c2c1 51595 CXKBEFQOLMVZHS-UHFFFAOYSA-N 251.285 3.472 0 50 CGAA N[C@H]1C[C@H](c2cccc(-c3cccc(O)c3F)c2)C1 2325770602 JOUKFLKZXNHAME-JOCQHMNTSA-N 257.308 3.403 0 50 CGAA CCOC(=O)c1ccc(N2Cc3ccccc3C2)cc1 90452 WYNFRBOYHGICEQ-UHFFFAOYSA-N 267.328 3.384 0 50 CGAA Cc1cnc(NC(=O)Nc2cccc(Cl)c2)nc1 295296 IQIJYZWRBVOHCP-UHFFFAOYSA-N 262.700 3.082 0 50 CGAA CCOc1ccc(NC(=O)c2cccc(F)c2)cc1 361915 LEXSOAVRDHUSPJ-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA CCSc1nnc(NC(=O)CCc2ccccc2)s1 368538 GLMAORQURRBDJX-UHFFFAOYSA-N 293.417 3.221 0 50 CGAA aggregator CN(CCNC(=O)c1ccc(Cl)cc1)c1ccccc1 398385 GLSDASNXTQYXPK-UHFFFAOYSA-N 288.778 3.206 0 50 CGAA COc1ccccc1NC(=O)c1c(F)cccc1F 439357 SFQPSSZNSRCQAT-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA CC[C@H](NCc1cccnc1)c1ccc(OC)c(OC)c1 549306 CHEYOVHGAFSPII-HNNXBMFYSA-N 286.375 3.340 0 50 CGAA O=C(NC1CCCC1)c1cc2cc(Cl)ccc2oc1=O 1052494 PMBZMYYUUPWILG-UHFFFAOYSA-N 291.734 3.119 0 50 CGAA NCCSc1cc(C(F)(F)F)nc2ccccc12 2555833 SIVFTOISFTWFPU-UHFFFAOYSA-N 272.295 3.304 0 50 CGAA C=COCCNC(=O)Nc1cccc2ccccc12 2839743 AERDFHOWFFPGRT-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA CCN(CC)CCOCCOc1c(C)cc(C)cc1C 2896785 AEUDCRNAZJNGNN-UHFFFAOYSA-N 279.424 3.349 0 50 CGAA COc1cccc(/C=C/C(=O)NC2CCCCC2)c1 6794016 ZAAQLOLARJOQNH-ZHACJKMWSA-N 259.349 3.157 0 50 CGAA CN(CC(=O)Nc1ccccc1F)C1CCCCC1 7786618 SMZTVJCRKAMXCV-UHFFFAOYSA-N 264.344 3.029 0 50 CGAA CCCCc1c(C)nc(Nc2ccc(OC)cc2)[nH]c1=O 8685286 GOKWQSVCHXLJHM-UHFFFAOYSA-N 287.363 3.173 0 50 CGAA CCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1 9141907 BORJEMGLUTXPRI-UHFFFAOYSA-N 262.353 3.410 0 50 CGAA COC1(CC(=O)NCc2ccc(OC(C)C)cc2)CCC1 252495451 OQMYTBNVKFTOHV-UHFFFAOYSA-N 291.391 3.049 0 50 CGAA CC[C@H]1CCN(c2ccc(Br)c(C)n2)C1 230081426 CKGJHMLFKDZUSH-JTQLQIEISA-N 269.186 3.389 0 50 CGAA COc1cc(OC)c(Br)cc1Br 87527 SVPXSTJZZSDWIA-UHFFFAOYSA-N 295.958 3.229 0 50 CGAA biogenic CCCCCCOc1ccc(OCC(=O)O)cc1 2383804 PSCQGHGIYAWQST-UHFFFAOYSA-N 252.310 3.109 0 50 CGAA Cc1ccc2cc(CN(CC3CC3)C(C)C)c(=O)[nH]c2c1 67755986 UUMILXVZRDORPI-UHFFFAOYSA-N 284.403 3.457 0 50 CGAA O=C1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2C1 4831215 LEXXFFUKMREIKL-VBHSOAQHSA-N 294.398 3.456 0 50 CGAA biogenic CCC1(CO)CCN(C(=O)C2=Cc3ccccc3[C@@H]2C)CC1 242263358 XYJUDLJVDCNBGS-AWEZNQCLSA-N 299.414 3.198 0 50 CGAA FC(F)(F)c1ccc(N2CCC3(CCCO3)CC2)nc1 72168801 ZCHCMBWDYHJTNW-UHFFFAOYSA-N 286.297 3.250 0 50 CGAA Cn1cccc1C(=O)N1CCCC[C@H]1CCc1ccccn1 219326570 LIJSCXANCNCOAB-INIZCTEOSA-N 297.402 3.048 0 50 CGAA O=C([C@@H]1CC[C@H](C(F)(F)F)C1)N1CCC2(CCC2)C1 334371251 PRQWLUOERFDMBA-MNOVXSKESA-N 275.314 3.368 0 50 CGAA C[C@@H](Cc1cccnc1)n1cnc2c(Cl)cccc2c1=O 43027750 ZMNRLYQMPSAJQF-NSHDSACASA-N 299.761 3.249 0 50 CGAA Cc1cc(C)c2cc(CN[C@H]3CCCOC3)[nH]c2c1 336082590 DELZFBWHEZYRRT-ZDUSSCGKSA-N 258.365 3.053 0 50 CGAA O=Cc1ccc(F)c(Br)c1Br 222327138 KSUPOCPXYXSEAP-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA Cc1cc(C)c(-c2nc(C)nc3c2cnn3C)c(C)c1 426465105 GNJQKGSNDVFBED-UHFFFAOYSA-N 266.348 3.264 0 50 CGAA Cc1cc2cc(C(=O)NCCc3cccnc3)ccc2o1 91755367 YLMXNYALCUCJGK-UHFFFAOYSA-N 280.327 3.109 0 50 CGAA C[C@@H](c1ccc(-c2ccncc2N)cc1)N1CCCC1 96163277 IGZOWVQOQPIRMO-ZDUSSCGKSA-N 267.376 3.488 0 50 CGAA O=C(NCC[C@@H]1CCCN1)Nc1ccc2ccccc2c1 97413325 ILDJSYLYUCWLSL-HNNXBMFYSA-N 283.375 3.103 0 50 CGAA CC(C)c1nccc(C(=O)N[C@@H](c2ccccn2)C(C)C)n1 299756619 FWRKDXAEPGIJEM-OAHLLOKOSA-N 298.390 3.122 0 50 CGAA Cc1cc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)on1 642308701 RNTMHKSSWGYIPZ-WCFLWFBJSA-N 262.353 3.024 0 50 CGAA CN1CCCC2(CC1)CCN(CC1(C)CCOCC1)CC2 823777485 BFVGIEKSUQENJA-UHFFFAOYSA-N 294.483 3.001 0 50 CGAA O=C(N[C@@H]1CCc2ccccc21)C1(N2CCCC2)CCCC1 827661372 VHUXTDLHDXQFPL-QGZVFWFLSA-N 298.430 3.199 0 50 CGAA Cc1ccc(-c2ccc(C3(CN)CCOCC3)cc2)cn1 863699701 DNWVSSRTCLWEQR-UHFFFAOYSA-N 282.387 3.064 0 50 CGAA O=C1N=CC=C[C@H]1c1noc([C@H](F)CC2CCCCC2)n1 1875270391 CWMLSPAISVKSFA-NWDGAFQWSA-N 291.326 3.301 0 50 CGAA CC1(c2nc(-c3ncoc3-c3ccccc3)no2)CC1 1875298959 TYNNAJLKBPPQTE-UHFFFAOYSA-N 267.288 3.443 0 50 CGAA Cc1nn(C(C)C)cc1CNc1c[nH]c2nccc-2c1 952994259 NSJLZLZKQNVEIL-UHFFFAOYSA-N 269.352 3.212 0 50 CGAA CC[C@H]1Cc2ccccc2CN1C(=O)Cc1cccc(O)c1 186045433 XIOIXFQXMAEFNK-KRWDZBQOSA-N 295.382 3.298 0 50 CGAA OCC[C@@H](N[C@@H]1CCc2ccc(F)cc21)c1ccco1 186528839 BPBHIXVQMSRTTO-HUUCEWRRSA-N 275.323 3.119 0 50 CGAA CC(C)c1nccn1CCOCC(F)(F)C(F)(F)F 189115130 PVHYHIQNZMEDQE-UHFFFAOYSA-N 286.244 3.221 0 50 CGAA c1cncc([C@H]2CCN(Cc3cc(-c4ccco4)on3)C2)c1 566853924 WXMJNTNQPHFUJF-AWEZNQCLSA-N 295.342 3.319 0 50 CGAA C[C@H](NCc1ccc(-n2cncn2)cc1)C(C)(C)C(F)F 657871078 IQFJPXQRVJNOCP-NSHDSACASA-N 294.349 3.037 0 50 CGAA C[C@H](NC(=O)c1cc(O)nc(C2CC2)c1)c1ccsc1 669900936 OVIQWTYAWKVZLV-VIFPVBQESA-N 288.372 3.217 0 50 CGAA Cc1cnc(CN(C)Cc2cc(C3CCCCC3)no2)[nH]1 1506404393 XNNUPTFRSKBQSP-UHFFFAOYSA-N 288.395 3.386 0 50 CGAA COc1c(C)cc([C@@H](C(=O)O)N(C)CC2CCC2)cc1C 1529162104 VXHFSPIJFMSFBT-HNNXBMFYSA-N 291.391 3.170 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)CSc1ccccc1 5042064 LMSGKELMNVKNEK-GXTWGEPZSA-N 263.406 3.474 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1 12380837 MGOBNXCZEZPOIP-SECBINFHSA-N 294.713 3.280 0 50 CGAA CC(C)NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13688965 PHUVPUFUJCVGJT-GFCCVEGCSA-N 257.333 3.132 0 50 CGAA Cc1cccc(C2(C(=O)N[C@H](C)c3ccncc3F)CC2)c1 338200038 XYCRGGHGWZLRIJ-CYBMUJFWSA-N 298.361 3.438 0 50 CGAA CN(C(=O)c1cccn1C)c1cc(C2CCCCC2)[nH]n1 584907090 UWZRZOALIXUPML-UHFFFAOYSA-N 286.379 3.073 0 50 CGAA CN(Cc1ccc(-c2ccc(C(=O)O)cc2)o1)CC(F)F 902179083 HNQULLCLUBHLTM-UHFFFAOYSA-N 295.285 3.342 0 50 CGAA CC(C)n1ccc(COc2ccc([C@H]3CCCN3)cc2)n1 905615368 FZJSFZWMCGGOQO-QGZVFWFLSA-N 285.391 3.468 0 50 CGAA CC(C)[C@H]1CCCN1C(=O)c1ccc(-c2cn[nH]c2)cc1 1136973944 LRAVWYUHYVVWAP-MRXNPFEDSA-N 283.375 3.337 0 50 CGAA CCOC(=O)N1CCC(N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 2498878 PCJMEFIZNDUAHS-GZBFAFLISA-N 282.428 3.022 0 50 CGAA CSc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 6728810 XHSFYCNMOXUNPJ-GHMZBOCLSA-N 293.388 3.238 0 50 CGAA CC[C@@]1(O)CCN(Cc2ccc3ccccc3c2)C1 495206636 WRBOGQRTUQFHOK-QGZVFWFLSA-N 255.361 3.187 0 50 CGAA COc1ccccc1/C=C/C(=O)Nc1ccc(F)cc1 149670 KAVNJSIYDQGSES-IZZDOVSWSA-N 271.291 3.486 0 50 CGAA O=C(c1ccc2nc(C3CC3)oc2c1)N1CCCCC1 2325789545 XBXAZQLJUQNKBF-UHFFFAOYSA-N 270.332 3.331 0 50 CGAA c1cc(CNc2oncc2C2CC2)c2c(c1)COCC2 2325801525 LZQBAJYQFZFHSK-UHFFFAOYSA-N 270.332 3.237 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100558359 IECCRQGEQGKYIK-RKLWJJNISA-N 299.370 3.271 0 50 CGAA CC(C)(C)NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 40816 HOSDHQCITBURAR-APPZFPTMSA-N 264.196 3.492 0 50 CGAA COc1cccc(C(=O)Nc2cccc(F)c2)c1OC 496544 OHYKARSFLSTNSO-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA O=Cc1cc(Cl)ccc1OC(=O)Cc1ccccc1 858644 VOZCLMUGMKHWDT-UHFFFAOYSA-N 274.703 3.301 0 50 CGAA O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl 1237659 GXFRQLQUKBSYQL-UHFFFAOYSA-N 260.891 3.393 0 50 CGAA in-vitro COc1ccc(CCNCc2cccc(C)c2)cc1OC 2388692 WNAXZTIJDZFQLU-UHFFFAOYSA-N 285.387 3.345 0 50 CGAA biogenic Cc1ccc(C)c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1 4722585 DUMJNVRUHKJRDJ-CHWSQXEVSA-N 275.348 3.133 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN2CCC[C@H](O)C2)o1 225532750 XVJWADICSQKEIG-ZDUSSCGKSA-N 289.350 3.351 0 50 CGAA Cc1nc(NCc2ccccc2Cl)sc1C(=O)O 8018755 KDJVVPBKOHEDDG-UHFFFAOYSA-N 282.752 3.415 0 50 CGAA COC(=O)[C@H]1[C@@H](/C=C(\Cl)C(F)(F)F)C1(C)C 25721776 ZRLLIXSRKOMDAU-NRMOTYEGSA-N 256.651 3.117 0 50 CGAA O=C(O)c1cc(-c2cc(Cl)ccc2Cl)on1 22165329 SBWHRFWFVQARIB-UHFFFAOYSA-N 258.060 3.347 0 50 CGAA Cc1cc(CNC(=O)c2ccoc2C)c2ccccc2n1 1423767 MYSSZUQOGAHGLU-UHFFFAOYSA-N 280.327 3.375 0 50 CGAA CC[C@H](NC(=O)C1CCCC1)c1ccc(OC)cc1 60640898 FRQIFLAIVOUMAD-HNNXBMFYSA-N 261.365 3.453 0 50 CGAA CCCO[C@@H]1CCCN(C2Cc3ccccc3C2)C1 32511835 HHRYZGDJBZTVIL-QGZVFWFLSA-N 259.393 3.045 0 50 CGAA Oc1ccc(-c2noc(-c3ccnc(C4CC4)c3)n2)cc1 436752030 WMUJQQCUXOZDHZ-UHFFFAOYSA-N 279.299 3.382 0 50 CGAA C[C@H](NC(=O)[C@H]1CC[C@@H]1C(=O)O)c1ccc2ccccc2c1 261961786 AQHAZQYMZYVYTR-UVBJJODRSA-N 297.354 3.128 0 50 CGAA CCn1nc(C(C)C)cc1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77319481 OJPKHXDVVUKCRK-IHRRRGAJSA-N 289.423 3.335 0 50 CGAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1F 225250559 HWQATQYNLYNLAZ-MWODSPESSA-N 267.731 3.398 0 50 CGAA CCC(C)(C)[C@@H]1CCCN1C(=O)CCc1ccccn1 178809384 KHBXHYWLPPDBAT-HNNXBMFYSA-N 274.408 3.441 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2ccoc2)C1 91526277 PEDYRKAFWPJTFY-MRXNPFEDSA-N 263.381 3.210 0 50 CGAA CC(C)(C)O[C@@H]1[C@@]23CC=CC[C@@]2(CCCC3)CS1(=O)=O 230110399 KVJQYCVUANPZOA-IMJJTQAJSA-N 298.448 3.453 0 50 CGAA Cc1cc([C@@H]2CCCN2C2CCSCC2)on1 252507846 WUSPEWKZOAGXOY-LBPRGKRZSA-N 252.383 3.016 0 50 CGAA CCN(C(=O)[C@@H]1CCCO1)c1ccc(Cl)cc1F 252483804 FITIHUDFNXYPCX-LBPRGKRZSA-N 271.719 3.011 0 50 CGAA CC(C)=C1CC[C@@H](C)C[C@@H]1NCC1([S@@](C)=O)CC1 863983904 MVRJFQXSWZMZOT-UVBSCNOISA-N 269.454 3.012 0 50 CGAA O=C(O)c1cc(Cl)c(Cl)cc1OC(F)F 263624969 VQLKPZHVYSKIDY-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA CCCCCc1ccc(NC(=O)NC[C@H]2CCCN2)cc1 299781182 FBCBNFFJOXXEHY-MRXNPFEDSA-N 289.423 3.293 0 50 CGAA C1CCC(N2CCC(CN[C@@H]3CCCSC3)CC2)C1 584895397 BGFSQVSRUFQOAW-OAHLLOKOSA-N 282.497 3.126 0 50 CGAA CCc1ccc(CN2CCC[C@H](Cn3ccnc3C)C2)o1 670448392 CBCFKJBBAUCHBT-HNNXBMFYSA-N 287.407 3.259 0 50 CGAA O=C(Nc1ncc(C2CC2)s1)[C@@H]1CNc2ccccc21 1875277787 GESMASSKSCYJBJ-LLVKDONJSA-N 285.372 3.168 0 50 CGAA CC1(C)[C@@H](C(F)F)[C@H]1C(=O)N1C[C@@H]2CCCC[C@@]21C 1875295698 OEELWLNLXFOEQE-DDIVZENXSA-N 271.351 3.315 0 50 CGAA Cn1ccc2ccc(C(=O)N3C[C@H]4CCC[C@@H]3C4)cc21 1565511566 NMQBYPORSYENRO-SWLSCSKDSA-N 268.360 3.193 0 50 CGAA CCn1ccnc(Nc2ccc(-c3ccco3)cc2)c1=O 302342023 AIBOLXJJUNJCGC-UHFFFAOYSA-N 281.315 3.267 0 50 CGAA O=C(NC[C@H]1CCCC1=O)c1cc2cc(Cl)ccc2o1 189972368 RTRAWZZGBTUEEW-SECBINFHSA-N 291.734 3.185 0 50 CGAA C[C@H]1CC[C@@](C)(CNCc2cnc3cnccn23)C1(C)C 657588852 BWXZYVNGHUPSCP-GUYCJALGSA-N 286.423 3.281 0 50 CGAA C[C@@H](c1cc(F)ccc1F)N(C)Cc1ccc(C(=O)O)o1 573379297 BJFVQYVXJLENMH-VIFPVBQESA-N 295.285 3.449 0 50 CGAA CO[C@H]1COC[C@@H]1Nc1cc(C)c2ccc(Cl)cc2n1 1529178114 IYECRBPBZYNPGP-KBPBESRZSA-N 292.766 3.022 0 50 CGAA CCOC(=O)[C@H](c1c[nH]c2ccccc12)C(F)(F)F 3199438 DDAGREBAARLNKZ-NSHDSACASA-N 271.238 3.377 0 50 CGAA N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3)o2)S1 7091932 QCUUPUVKMFTTSW-WQLSENKSSA-N 270.313 3.085 0 50 CGAA CC1(C)C(=O)O[C@@H](/C=C\c2ccccc2)C(C)(C)C1=O 12384116 YQWOSVOZJKCJSC-OEYXZAGESA-N 272.344 3.247 0 50 CGAA CC[C@@]1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1 13572633 VZVWTEWVLPWRKA-QGZVFWFLSA-N 297.427 3.457 0 50 CGAA Brc1ncc(Br)c2[nH]ccc12 14986222 XNNGGUSSDILPAQ-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA CC[C@H](N1CCCSC1=S)n1nnc2ccccc21 15782261 IGURAIVGECUQGU-GFCCVEGCSA-N 292.433 3.064 0 50 CGAA C[C@@H]1CCc2sc(C(=O)N3CCCCC3)cc2C1 16603512 HZIWUEUJPYTSMO-LLVKDONJSA-N 263.406 3.499 0 50 CGAA CO[C@@H]1CCN(c2ncnc3c(C)cccc23)CC1(C)C 450755171 KDTMBMMEMKETTL-CQSZACIVSA-N 285.391 3.190 0 50 CGAA O=C(NCCc1ccccn1)[C@@H]1CCC[C@H]2CCCC[C@@H]21 253420678 SPTVPFCFNTXWPR-HYVNUMGLSA-N 286.419 3.347 0 50 CGAA CCCCc1nc(C)cc(N2CC[C@](CO)(CCC)C2)n1 585083500 WWNFYEQEVCKXGD-QGZVFWFLSA-N 291.439 3.117 0 50 CGAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1CC1 476770 NTZJJSQASVIRII-SSDOTTSWSA-N 274.147 3.039 0 50 CGAA CC1(CCC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CC1 929869782 WSEQHIPCRGWVSB-OAHLLOKOSA-N 291.366 3.306 0 50 CGAA CN(C)c1cccc(OC[C@H](O)c2ccc(F)cc2)c1 305344351 ULIVIUAGWXLHDF-INIZCTEOSA-N 275.323 3.004 0 50 CGAA Cc1nc2ccccc2n1Cc1nc2ccccc2n1C 103871 MUDOEGRNDLKCIZ-UHFFFAOYSA-N 276.343 3.280 0 50 CGAA O=C(O)C[C@H](c1ccccc1)c1ccc2c(c1)OCO2 287379 CNLLGXYTUMEWOA-CYBMUJFWSA-N 270.284 3.022 0 50 CGAA OCCn1c(-c2cccs2)cn2c3ccccc3nc12 292930 AHZXRBBTTXKFEM-UHFFFAOYSA-N 283.356 3.010 0 50 CGAA O=C(N[C@@H]1CCSC1=O)c1ccc(-c2ccccc2)cc1 318371 KBJJOHGTJJRJKF-OAHLLOKOSA-N 297.379 3.116 0 50 CGAA Cc1cc(C)n(C(=O)c2cc(Cl)ccc2Cl)n1 473399 XQJZEAIHSGIRBR-UHFFFAOYSA-N 269.131 3.495 0 50 CGAA Cc1ccc([C@@H](NC(N)=O)c2ccccc2C)cc1 2472312 WESQDNOWUSYWPF-OAHLLOKOSA-N 254.333 3.061 0 50 CGAA O=C(NC1=NCCS1)c1cc2c(s1)CCCCCC2 2872755 OHJJTDZEEJKXFP-UHFFFAOYSA-N 294.445 3.240 0 50 CGAA Cc1ccnc(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1 2982455 OEDYFLHVTQAMPY-UHFFFAOYSA-N 299.399 3.134 0 50 CGAA O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1ccccc1 6747107 MOOLHEVLGZJBNT-QGZVFWFLSA-N 297.354 3.497 0 50 CGAA Cc1nc2ccccc2nc1COc1ccc2c(c1)OCO2 8816470 RHAHXJZARJRYDG-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA FC(F)(F)c1nc2nccc(-c3ccc(Cl)cc3)n2n1 57531001 UGNMZOGXHYQXFZ-UHFFFAOYSA-N 298.655 3.464 0 50 CGAA Cc1noc(C)c1CC(=O)NC1CCCCCCC1 22395644 DVVOPYLGVQDGNF-UHFFFAOYSA-N 264.369 3.063 0 50 CGAA CC(C)CN1CCC[C@H]1c1ccc(C(=O)N(C)C)s1 23339554 QRQWKHWLQJVJQX-LBPRGKRZSA-N 280.437 3.243 0 50 CGAA C[C@@H](c1cccc(-c2cncc(C(=O)O)c2)c1)N(C)C 67743569 YYEISJPZTUHHSE-NSHDSACASA-N 270.332 3.069 0 50 CGAA Cc1[nH]c2c(CNC(=O)c3ccc[nH]3)cc(F)cc2c1C 67689229 LFRZHMDGZYVPSU-UHFFFAOYSA-N 285.322 3.182 0 50 CGAA CNc1nc(C)cc(-c2cccc([C@H](C)OC)c2)n1 65506142 QSJVVOJLPGYRAF-NSHDSACASA-N 257.337 3.201 0 50 CGAA C[C@]12C[C@@H]1CCC[C@@H]2NC[C@H](CCO)c1ccccc1 282401117 XWFBMARPAQHIQD-XSLAGTTESA-N 273.420 3.321 0 50 CGAA C[C@H](c1ccncn1)N(C)C(=O)c1ccc(F)cc1Cl 219856471 DIJISYZWAUTGSE-SECBINFHSA-N 293.729 3.102 0 50 CGAA O=C(NC1CCCCC1)NC1C2CC3CC(C2)CC1C3 38146017 RFONAXXDMGITIV-UHFFFAOYSA-N 276.424 3.443 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@H](C(C)(C)C)C[C@@H]1C(=O)O 238109126 CDOBSVFTTFGOMN-WDEREUQCSA-N 285.384 3.133 0 50 CGAA C[C@H]1CCCN(CCNc2nccc(C3CCCC3)n2)C1 71419439 ATPQLRNGNQZWTK-AWEZNQCLSA-N 288.439 3.278 0 50 CGAA O=c1c(-c2ncnc3ccsc23)coc2ccccc12 32537420 CSFPORUBUDXHEW-UHFFFAOYSA-N 280.308 3.465 0 50 CGAA CSCCCN(C)[C@@H](C)Cc1cc(C)ccn1 216084733 ZHTUPUVNDUZQHH-ZDUSSCGKSA-N 252.427 3.006 0 50 CGAA CC[C@H](c1ccncc1)N(C)Cc1cccc(C(=O)O)c1 263437450 VBMXMXRYWWZTDK-MRXNPFEDSA-N 284.359 3.363 0 50 CGAA CCN(C[C@@H](O)Cc1ccccc1)[C@@H](C)c1cccc(O)c1 178712484 LVZXLJLUSRYIOD-KXBFYZLASA-N 299.414 3.379 0 50 CGAA Cc1ccc2c(c1)N(C(=O)c1cc(F)c[nH]1)CCC2 293255202 BSOPELRACJNDNV-UHFFFAOYSA-N 258.296 3.055 0 50 CGAA CCC[C@@H](c1cccs1)n1cc(-c2cncnc2)nn1 95354908 GWJKRFWJDMNEFL-ZDUSSCGKSA-N 285.376 3.186 0 50 CGAA Cc1ccc(NC(=O)N[C@@H](C)CCc2ccco2)cn1 96135722 MVTBCTYKDRRIQO-LBPRGKRZSA-N 273.336 3.126 0 50 CGAA c1ccc([C@H]2OCC[C@@H]2c2nnc([C@H]3CCCO3)o2)cc1 299740440 ZXJYBOSQVKWCQT-BFHYXJOUSA-N 286.331 3.166 0 50 CGAA Cc1ccccc1CC1(N[C@@H](C)Cn2ccnc2C)CC1 534590106 OSLUQMWRTLHQHY-HNNXBMFYSA-N 283.419 3.253 0 50 CGAA Cc1cc(CNC(=O)CCCc2ccc(F)cc2)ccn1 565171715 OSDRSHFLIKPHGH-UHFFFAOYSA-N 286.350 3.168 0 50 CGAA CCn1ccc2ccc(CN(C)C[C@H]3CCOC3)cc21 823587781 BZYUZSZKGDKEIM-OAHLLOKOSA-N 272.392 3.130 0 50 CGAA c1ccc(C2=NO[C@@H](CN3CCC4(CCCC4)C3)C2)cc1 670453875 JNVNNYJEBCJYDJ-MRXNPFEDSA-N 284.403 3.446 0 50 CGAA Cc1cccc2nc(CN(C)Cc3nccn3C3CC3)[nH]c12 670437090 NWXCCPFHUIWDJA-UHFFFAOYSA-N 295.390 3.035 0 50 CGAA CCOc1c(Cl)cc(N)cc1Br 65337403 TYMMOOOPQRQWOH-UHFFFAOYSA-N 250.523 3.083 0 50 CGAA in-vitro O=S(=O)(Cc1ccccc1)[C@@H]1CCCc2cccnc21 1875282280 WARCRRNIUDXAKO-OAHLLOKOSA-N 287.384 3.074 0 50 CGAA CCN(CC)[C@H]1CCN(c2nc(C(F)F)cs2)C1 1875268502 GIYCDCADVGLQSL-VIFPVBQESA-N 275.368 3.001 0 50 CGAA C[C@@H](c1cnccn1)c1nc(C(C)(C)c2ccccc2)no1 1875279048 AONNIUFGKGYQBS-LBPRGKRZSA-N 294.358 3.337 0 50 CGAA Cc1n[nH]cc1CN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C 952988467 MDOAXYPIRHLCAQ-GJZGRUSLSA-N 259.397 3.142 0 50 CGAA CCOc1ccc([C@@H]2CCCN2C(=O)c2cn[nH]c2C)cc1 171793159 LKCMDEPZJXMPNA-INIZCTEOSA-N 299.374 3.094 0 50 CGAA COc1cc(OC)c(NC(=O)C2(C)C[C@@H]3C[C@H]3C2)cc1F 410558102 NSCIHTZTPTXDCO-UWVGGRQHSA-N 293.338 3.218 0 50 CGAA Cc1csc2ncnc(N3C[C@H](C)O[C@H](C4CC4)C3)c12 413265757 LEZIMZYMZYHEHS-JQWIXIFHSA-N 289.404 3.003 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N(C)[C@H]1CCc2ccccc21 192848400 WPSKIBPHZJYLKB-KRWDZBQOSA-N 297.402 3.105 0 50 CGAA C[C@H]1COCC[C@@H]1NC(=O)N1CCC(C)(C)CC(C)(C)C1 664758508 OPSUDZZTCULOBK-KBPBESRZSA-N 296.455 3.269 0 50 CGAA CC(=O)c1sc2nc(C)c(Br)c(C)c2c1N 230516320 SSIGDMWRFFZHFQ-UHFFFAOYSA-N 299.193 3.460 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 5613991 MKQBHUVZLJDJKR-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA COC(=O)c1cc(C)sc1NC(=O)c1ccccc1 12122450 WINFJPVHJDTPQU-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA Nc1ccccc1C(=O)Nc1cccc(Br)c1 12375381 IXZFMVFTKAQKNE-UHFFFAOYSA-N 291.148 3.284 0 50 CGAA CC[C@H](C)NC[C@@H](O)COc1ccccc1-c1ccccc1 12420148 QHXYVRKJNRBOAZ-DOTOQJQBSA-N 299.414 3.481 0 50 CGAA O=C(NC(=S)Nc1ccc(F)cc1F)c1ccccc1 16125812 RFOKWVVQBVMKII-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA CCCCc1ccc(C(=O)NCc2ccncc2)cc1 16602414 WBERGGMHVRPTRU-UHFFFAOYSA-N 268.360 3.354 0 50 CGAA CCc1ccc([C@H]2CCCN2C(=O)[C@@H](O)c2ccccc2)o1 266892159 MOMAMRJDYUDIPJ-WBVHZDCISA-N 299.370 3.239 0 50 CGAA CC(C)(C)c1csc(CN2CCC[C@H](C(=O)O)CC2)n1 1875273646 XIQVYQFINVVTTN-NSHDSACASA-N 296.436 3.127 0 50 CGAA c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1 118191 AWQTYODDQRPGDW-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA C[C@H](NC=O)c1nc2ccccc2n1[C@H](C)c1ccccc1 4809841 ZGGBCSNJQAJQGI-UONOGXRCSA-N 293.370 3.453 0 50 CGAA O=C(/C=C/C1CCCC1)Nc1cccn2nccc12 2325781168 SBNJEQFJFVYTHT-BQYQJAHWSA-N 255.321 3.019 0 50 CGAA OCCCCN[C@@H]1CCC[C@H]1c1cccc(Cl)c1 2325840621 IUQHWNGGTTVKNJ-LSDHHAIUSA-N 267.800 3.338 0 50 CGAA COc1ccc(Nc2ncnc3ccc(OC)cc23)cc1 26967 XPJOMFBGKIABQW-UHFFFAOYSA-N 281.315 3.391 0 50 CGAA in-vitro COc1ccc(Cl)cc1C(=O)NC1CCCCC1 30423 ZCDZUDQBSYUWMM-UHFFFAOYSA-N 267.756 3.411 0 50 CGAA Cc1ccc([C@@H](CC(=O)O)N2Cc3ccccc3C2=O)cc1 153462 LVVQDBRGDIYKFU-MRXNPFEDSA-N 295.338 3.167 0 50 CGAA COc1cc2ccccc2cc1C(=O)Nc1cccnc1 266748 UHTUCYVEUNSRDJ-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA O=C(Nc1ccccc1)Nc1c(Cl)ncnc1Cl 283821 VUXVRWWGIRPZTD-UHFFFAOYSA-N 283.118 3.427 0 50 CGAA COc1cc(OC)cc(C(=O)Nc2ccc(F)cc2)c1 299315 VGLIAYHTGLFOFP-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA COc1ccc(-c2noc(Cc3ccccc3OC)n2)cc1 310958 UAWLNTMQOFCYFS-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA Cn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 572332 ZOJGNQGWTVZIQV-CYBMUJFWSA-N 291.354 3.094 0 50 CGAA C[C@@H](NC(=S)Nc1ccc(F)cc1F)c1ccncc1 610440 LKTHEUKHTIJLSZ-SECBINFHSA-N 293.342 3.407 0 50 CGAA Cc1cnnc(-c2cc(CN)cc(C(F)(F)F)c2)c1C 2356141859 SQJCBSJQMLVZNA-UHFFFAOYSA-N 281.281 3.238 0 50 CGAA CCCCc1cc(=O)oc2cc(OC)cc(OC)c12 2865686 XEXZNQLTRGDEAV-UHFFFAOYSA-N 262.305 3.153 0 50 CGAA biogenic O=C(NCCOCc1ccccc1)c1ccccc1Cl 2870008 IGFOBOOALIBBFE-UHFFFAOYSA-N 289.762 3.287 0 50 CGAA Cc1cc(C)nc(CN(C)c2nc(C)c(C)c(C)n2)c1 2356159825 RNHIEHBYLOTIEM-UHFFFAOYSA-N 270.380 3.050 0 50 CGAA Cc1ccc(C)c(NC(=O)c2ncn(-c3ccccc3)n2)c1 4838935 AKNSZPAZYXIDCO-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1ccccc1CC(=O)Nc1cc(C(C)(C)C)on1 6727184 YUQHXPFRYTWSRU-UHFFFAOYSA-N 272.348 3.462 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(F)cc1F 8076590 BBFLDQCNYASSGC-UHFFFAOYSA-N 266.247 3.076 0 50 CGAA O=c1[nH]c(-c2ccc[nH]2)nc2sc3c(c12)CCCS3 225525809 XHPJLMPRXSFYQX-UHFFFAOYSA-N 289.385 3.018 0 50 CGAA COc1ccc(-c2cc(Cl)nc(Cl)n2)cc1OC 71641983 CPSZRXXAPAXFEF-UHFFFAOYSA-N 285.130 3.468 0 50 CGAA O=C(CC1CCCCC1)Nc1nnc([C@@H]2CCCO2)s1 36353237 MAJXAUWVNLMRPH-NSHDSACASA-N 295.408 3.299 0 50 CGAA O=C(c1ccccn1)[C@@H]1CCCN(C/C=C/c2ccco2)C1 65399088 SHDGYJLUHCZFPZ-NFBGWVBBSA-N 296.370 3.283 0 50 CGAA C=CC(=O)N(CC(=N)O)[C@@H](C)c1ccc(CCC)cc1 328599986 VGFXTHGCLOQNNW-LBPRGKRZSA-N 274.364 3.250 0 50 CGAA C[C@H](Cc1ccccn1)n1cnc2cccc(Cl)c2c1=O 32534921 GWDFQRQECWCNKA-LLVKDONJSA-N 299.761 3.249 0 50 CGAA FC(F)(F)c1cnc(-c2ccc(Br)nc2)[nH]1 215984034 KENBPMKHDSLAMI-UHFFFAOYSA-N 292.058 3.253 0 50 CGAA O=C(NC(C1CC1)C1CC1)N1CCC(C(F)(F)F)CC1 175937485 CSCQOMUKCBKNEX-UHFFFAOYSA-N 290.329 3.159 0 50 CGAA CC(C)[C@H]1CCO[C@H]1C(=O)Nc1cccc2ncccc12 288682158 QJEUQEPQOYAOCN-MLGOLLRUSA-N 284.359 3.234 0 50 CGAA CCc1ccc(-c2ccc(C(=O)N3CC[C@@](C)(O)C3)o2)cc1 177398132 VMLFVWIALSYNRY-GOSISDBHSA-N 299.370 3.106 0 50 CGAA C/C(=C/Cc1ccccc1)[C@H]([Si](C)(C)C)S(C)(=O)=O 195792860 TZOKRONNXXEQRU-HVCHUGMYSA-N 296.508 3.466 0 50 CGAA O=C(O)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 228514442 MYDMYKCOAUSFQL-OAHLLOKOSA-N 281.311 3.048 0 50 CGAA CCc1nc(CN2CCC[C@](CO)(CC3CC3)C2)cs1 91651196 KCXLOESVJSXCNA-INIZCTEOSA-N 294.464 3.080 0 50 CGAA O=c1[nH]ccc2ccc(CCOc3ccccc3)cc12 91781004 VDWNFCXDRFYMMG-UHFFFAOYSA-N 265.312 3.150 0 50 CGAA CC(C)c1nc(CN2CCC[C@@](CO)(CC3CC3)C2)co1 91587484 HZPCTPUCGHJZHE-QGZVFWFLSA-N 292.423 3.173 0 50 CGAA O=CNc1cc(C(F)(F)F)ccc1Br 236143848 QVEBIXIDWXUEJH-UHFFFAOYSA-N 268.032 3.036 0 50 CGAA COC(=O)c1ccc(-c2ccccc2C(C)=O)cc1F 97757240 QKTRFRWPKHWMPL-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA C[C@@H](NC(=O)CN(C)Cc1ccccc1)C1=CCCCC1 823712729 LDVLPPOCABSPJL-OAHLLOKOSA-N 286.419 3.124 0 50 CGAA CCc1cc(C(=O)N[C@H](CC)c2nc(C)c(C)s2)on1 823565616 RJYWCQDJMLSWEC-LLVKDONJSA-N 293.392 3.191 0 50 CGAA Cc1ccc([C@H](C)CCN(C)CC2(C)COC2)o1 670437217 DZEFQPWFVKQNEJ-GFCCVEGCSA-N 251.370 3.050 0 50 CGAA Cc1ccc2c(OC[C@H]3C[N@]3CC(C)C)cccc2n1 1875379467 RDFRAXZZBVJOQN-KUHUBIRLSA-N 270.376 3.262 0 50 CGAA NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1O 1875303818 OWUUXSDUHCDLFX-UHFFFAOYSA-N 299.223 3.316 0 50 CGAA Fc1ccc2c(c1)[C@@H](Sc1nc3ncncc3[nH]1)CC2 186740849 FAEHOZZURIOZGS-LBPRGKRZSA-N 286.335 3.272 0 50 CGAA CC(C)[C@@H](SCc1ccccc1)C(=O)N1C[C@H]2C[C@H]2C1 600219070 KUHHXKKFINJMRK-OWCLPIDISA-N 289.444 3.423 0 50 CGAA C[C@@H]1CCCN1c1cc(-c2ccccc2)nc2ccnn12 663674234 RKVZBCYTQJXGII-CYBMUJFWSA-N 278.359 3.385 0 50 CGAA CC(C)Cn1cncc1CN(Cc1cccnc1)C1CC1 1506403665 TUUGFRGQAPBDCP-UHFFFAOYSA-N 284.407 3.099 0 50 CGAA CC(C)CC[C@H]1CCCCN1C(=O)c1csc(CN)n1 236625585 QVLLYWBLUDSNAO-GFCCVEGCSA-N 295.452 3.033 0 50 CGAA CC[C@H]1SCCn2c(-c3cccc(OC)c3)nnc21 1775982175 LLUNUHMLTNQVKF-GFCCVEGCSA-N 275.377 3.152 0 50 CGAA Cc1cc(-c2ccccc2C(=O)N(C)C)c(F)cc1O 1772803972 YBAAGRRSOJLQTI-UHFFFAOYSA-N 273.307 3.209 0 50 CGAA Cc1ccc([C@@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])cc1 5101561 WCXIOQLYGANTRZ-KDOFPFPSSA-N 296.370 3.261 0 50 CGAA ClC1(Cl)C[C@H]1Cc1ccc2c(c1)OCCO2 5582933 JCKUBPUPHIBVLJ-SECBINFHSA-N 259.132 3.194 0 50 CGAA CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ncc(C)s1 13330300 XMOHGUBNQYPHKQ-LBPRGKRZSA-N 294.351 3.387 0 50 CGAA CC1=C(CCN2CCC(=O)N(C)CC2)C(C)(C)CCC1 14953589 HNKURPRFUCIGLG-UHFFFAOYSA-N 278.440 3.067 0 50 CGAA CCCCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1 16286069 QJAMQKMVSXUXEM-UHFFFAOYSA-N 288.347 3.477 0 50 CGAA COc1ccc(C)nc1N1CC(Oc2c(C)cccc2C)C1 1857674768 XMOJLNLQSXWVNY-UHFFFAOYSA-N 298.386 3.283 0 50 CGAA Cc1ccc2ncnc(NCc3cccc(N(C)C)n3)c2c1 301816587 DSVXPOZXLWHXRS-UHFFFAOYSA-N 293.374 3.011 0 50 CGAA Fc1ccccc1[C@@H]1CN(c2nc3ccccc3[nH]2)CCO1 301900823 ZMDDLTJUCBXTMN-INIZCTEOSA-N 297.333 3.280 0 50 CGAA Cc1cn([C@@H](C)c2ccccc2)nc1NC(=O)NCC1CC1 252484528 FYRBWBCHFLFCRI-ZDUSSCGKSA-N 298.390 3.332 0 50 CGAA Cc1ccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)cc1C 156438758 KVTIRKGDYPXJLI-UHFFFAOYSA-N 292.342 3.341 0 50 CGAA CCn1ncc(-c2ccc(C(C)C)cc2)c1C(=O)O 534587857 FGBPYMKLZGAHDG-UHFFFAOYSA-N 258.321 3.392 0 50 CGAA C[C@@H]1CC(c2ccccc2)(c2ccccc2)C(=O)N1C 3627351 XAVFJHLZSOZVHD-CQSZACIVSA-N 265.356 3.223 0 50 CGAA in-vitro CCN(CC)C(=O)c1ccc(-c2nncc(C)c2C)cc1 2100548186 WVOOFPVQISEPSN-UHFFFAOYSA-N 283.375 3.242 0 50 CGAA CC[C@@H](N[C@@H]1CCOc2ccccc2C1)c1cnco1 2325798923 JUUOMKMNNCFQLC-ZIAGYGMSSA-N 272.348 3.109 0 50 CGAA Cc1cc(N[C@H]2CCO[C@H](C)C2)c2ccc(O)cc2n1 2325802544 NHELQJZSTQXMGP-NEPJUHHUSA-N 272.348 3.228 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCO3)c1C 37579 GMHPWBXNSATUAQ-UHFFFAOYSA-N 299.326 3.050 0 50 CGAA O=C(c1ccccc1)c1cc2c(cc1Cl)OCCO2 52418 CLSSZTHVNUUTIG-UHFFFAOYSA-N 274.703 3.342 0 50 CGAA O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1 318593 LTQOBSXMGJZRCC-UHFFFAOYSA-N 286.312 3.305 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 476000 BBPABISPFIZBPA-CQSZACIVSA-N 299.326 3.211 0 50 CGAA CCC(=O)Nc1nc(-c2ccc(F)cc2F)cs1 483722 IXDFANHRXXHFFJ-UHFFFAOYSA-N 268.288 3.437 0 50 CGAA Cc1cccc(CSc2nnc(-c3cccnc3)n2C)c1 531191 VNQXDVOUBBHCMG-UHFFFAOYSA-N 296.399 3.478 0 50 CGAA Nc1nc(COc2ccc3ccccc3c2)cs1 614215 RJXDEFFGHIEMFG-UHFFFAOYSA-N 256.330 3.458 0 50 CGAA Cc1ccccc1C(=O)c1cnn(-c2ccccc2C)c1N 2522173 VYKPITMHNIYJIU-UHFFFAOYSA-N 291.354 3.302 0 50 CGAA O=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1 2527551 NEKWUGFVJNIXIK-UHFFFAOYSA-N 267.206 3.460 0 50 CGAA Cc1cc(C(=O)O)ccc1NC(=O)OC(C)(C)C 2582975 DATSAXPXARPPIG-UHFFFAOYSA-N 251.282 3.040 0 50 CGAA CCN(CC)CCCNC(=S)Nc1cccc(Cl)c1 2824999 FQRZUNCMIKOWGF-UHFFFAOYSA-N 299.871 3.358 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC(=O)O[C@H]1c1ccccc1 2835864 WVNFLKSULHJUSV-YOEHRIQHSA-N 295.338 3.238 0 50 CGAA CC(=O)N1[C@@H](Nc2ccccc2)C[C@H](C)N1c1ccccc1 4018055 DMRIPGIKQIUOPW-KBXCAEBGSA-N 295.386 3.487 0 50 CGAA CN(CCOc1ccc(F)cc1)Cc1ccccc1 4906981 BLOPYCFXBFDHAH-UHFFFAOYSA-N 259.324 3.337 0 50 CGAA CC1(C)[C@@H](C(=O)Nc2ccccc2)CC[C@@]1(C)C(=O)O 6492314 OUERZMHYXITZFA-WBMJQRKESA-N 275.348 3.152 0 50 CGAA C[C@H](OCC(F)(F)F)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C 225441371 LVXHVTBNZDQBEZ-RHYQMDGZSA-N 293.329 3.133 0 50 CGAA CCc1ccccc1NC(=O)c1cc(C(F)(F)F)n(C)n1 21806798 MXJWYMCJCDMVRI-UHFFFAOYSA-N 297.280 3.254 0 50 CGAA CC(C)C[C@@H]1COCCN1C(=O)NC[C@@H]1CCC[C@@H](C)C1 230211905 MLSFLRQMPYULBT-BZUAXINKSA-N 296.455 3.269 0 50 CGAA C[C@H](C(=O)N1CCCC[C@H]1c1noc(C2CC2)n1)C1CC1 363363322 WFCMHKRVDJYQCT-GWCFXTLKSA-N 289.379 3.047 0 50 CGAA Cc1cc(F)ccc1NC(=O)c1c(Cl)c(C)nn1C 2765940 SXLIWPYKHXBQBN-UHFFFAOYSA-N 281.718 3.082 0 50 CGAA CCCCN(C)C[C@H](C)NC(=O)C(C)=C1CCCC1 253432316 JQHAQKHCFMNSDN-ZDUSSCGKSA-N 266.429 3.114 0 50 CGAA CS[C@@H](C)CCN(C)Cc1cc(-c2cccnc2)no1 216534280 PSSKLKMKUZTITP-LBPRGKRZSA-N 291.420 3.310 0 50 CGAA O=C(Nc1ccccc1)N1Cc2ccccc2CO1 334948375 PFHWGPFFFBPKLH-UHFFFAOYSA-N 254.289 3.166 0 50 CGAA Cc1cccc(OC2CN(Cc3cccs3)C2)c1 72140360 ZVAYIBBJYGMHOY-UHFFFAOYSA-N 259.374 3.320 0 50 CGAA CC(C)C(=O)O[C@@H](C)OC(=O)Oc1ccc(Cl)cc1 220846556 XSHOSCHERXEKED-SECBINFHSA-N 286.711 3.401 0 50 CGAA FC(F)(F)CCOc1ccc(Br)cn1 131688562 PKKJVDFRXCWZCR-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA C[C@@H](c1ccccc1)c1nccn1-c1ccc(C(N)=O)cc1 82160963 CPTUVVBWKDEMCY-ZDUSSCGKSA-N 291.354 3.123 0 50 CGAA CCN(Cc1ccncc1)C(=O)c1ccc2c(c1)CCCO2 426475396 IWGMUZRGFQRTCU-UHFFFAOYSA-N 296.370 3.069 0 50 CGAA Cc1ccc([C@]2(O)CCCN(C(=O)OC(C)(C)C)C2)cc1 238551820 CKEIPGOWWKUFKN-KRWDZBQOSA-N 291.391 3.214 0 50 CGAA O=C1CCC(=O)N(c2ccccc2)c2ccccc21 334163349 PWZCSQYFYAOXLH-UHFFFAOYSA-N 251.285 3.328 0 50 CGAA CN(Cc1cnccn1)Cc1ccc([C@H]2CCCO2)s1 97775739 VWFRWJKEOSBWBB-CQSZACIVSA-N 289.404 3.022 0 50 CGAA CSCCCN1C[C@@H](N(C)C)[C@H](c2ccc(C)cc2)C1 95529754 OKOKSFUIIPQTLB-DLBZAZTESA-N 292.492 3.078 0 50 CGAA FC(F)(F)Oc1cccc(CNc2nnc(C3CC3)o2)c1 181517363 CBDUGTKYTYPKRM-UHFFFAOYSA-N 299.252 3.458 0 50 CGAA CC1(C)O[C@@H]2C[C@@H]3CC[C@H]4[C@@]3(C[C@H]3CCC(=O)[C@@]43C)[C@H]2O1 257356772 KDKWOMICLPCFGQ-DPXRYPNNSA-N 290.403 3.312 0 50 CGAA COc1cc(-c2cnn(-c3ccccn3)c2)ccc1F 1875317981 ISMRMCMVQMJIFD-UHFFFAOYSA-N 269.279 3.082 0 50 CGAA Cc1cccc(N2CCC(N3CCSCC3)CC2)c1C 952973761 FTXZDLUXIKDZPZ-UHFFFAOYSA-N 290.476 3.321 0 50 CGAA Cc1ccc([C@@H](C)CCNCc2cccc(CO)c2)o1 952872326 OVJOVUXANDMJPH-ZDUSSCGKSA-N 273.376 3.364 0 50 CGAA COC(=O)c1cc(Br)cc2nn(C(C)C)cc12 169100620 PIVQDVUHTABDHA-UHFFFAOYSA-N 297.152 3.166 0 50 CGAA in-vitro CC(C)C[C@H](CN)CC(=O)OCC[C@H]1CC1(Cl)Cl 585090048 MRIOHRMUOUGIAD-QWRGUYRKSA-N 296.238 3.125 0 50 CGAA Cc1c(N)ncn(Cc2ccc(C3CCCCC3)cc2)c1=O 579814379 REGKZPHBDPETIE-UHFFFAOYSA-N 297.402 3.230 0 50 CGAA Cc1ncsc1CN(C)c1ncc(C(C)(C)C)o1 1615612963 DKXJTVUCESJWMD-UHFFFAOYSA-N 265.382 3.373 0 50 CGAA Cc1cc(SCC(=O)Nc2cccc(Cl)c2)ncn1 12016620 JXQMTQTTWDHMHC-UHFFFAOYSA-N 293.779 3.169 0 50 CGAA C[S@@](=O)(=NC(=O)Nc1ccccc1)c1ccccc1 13466077 RBONZOAMYQLCRC-IBGZPJMESA-N 274.345 3.375 0 50 CGAA CCCCN(C(=O)c1ccncc1)c1ccccc1C(=O)O 15922201 LDKNJEJCWIQQAD-UHFFFAOYSA-N 298.342 3.227 0 50 CGAA CCN1CCC(NC(=O)c2csc(C(C)C)c2)CC1 16580305 YFZQGGNGNQTRMX-UHFFFAOYSA-N 280.437 3.086 0 50 CGAA CC[C@@H](C)n1nc(C)c2[nH]c(-c3cccc(C)n3)nc21 19334735 RREQYOWZGVKDKG-SNVBAGLBSA-N 269.352 3.409 0 50 CGAA O=S(=O)(O)/C(=C\c1ccccc1)c1ccccc1 1702012 HBNWPGJWKUCGGD-KAMYIIQDSA-N 260.314 3.073 0 50 CGAA in-vitro COc1ccccc1[C@@H](C)CC(=O)NCc1ccnc(C)c1 452421073 HDSRWDPTEPIXBT-ZDUSSCGKSA-N 298.386 3.209 0 50 CGAA CC(C)(C)CC(C)(C)NC[C@@H](O)COCc1ccccc1 2472008 HIAKGRDCKQVMNY-MRXNPFEDSA-N 293.451 3.369 0 50 CGAA C=CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 848979252 RHTPMOYWOSRKKA-LLVKDONJSA-N 272.373 3.188 0 50 CGAA O=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)O)cc1 5041584 AVWPUDZDICVVFD-UHFFFAOYSA-N 274.251 3.168 0 50 CGAA CC(C)c1ccc(NC(=O)CN2CCC[C@@H](C)C2)cc1 7787549 HHJGJRQXXIIERU-CQSZACIVSA-N 274.408 3.480 0 50 CGAA CCC(C)(C)NC(=O)CN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 253418421 QXGKTIMPVRPAEE-IIYDPXPESA-N 280.456 3.096 0 50 CGAA Cc1nnc(CN(C)[C@H]2CCCc3ccccc32)s1 299776088 NJFZQDXPWLXYDQ-AWEZNQCLSA-N 273.405 3.356 0 50 CGAA C[C@H]1C[C@@H](Nc2cnn(C(C)(C)C)c2)C[C@@H](C)O1 648502561 MSZSGAPJCJDYJK-GDNZZTSVSA-N 251.374 3.006 0 50 CGAA Cc1csc(CN[C@H](C)c2cncc(F)c2)c1 344606638 FHQOZZIAFBIPAA-SNVBAGLBSA-N 250.342 3.441 0 50 CGAA COc1ccc(Cl)cc1-c1nc(-c2ccncc2)no1 617786 QKRFWORMTMNZKB-UHFFFAOYSA-N 287.706 3.461 0 50 CGAA COc1ccc(-c2nc(-c3ccccc3)no2)cc1OC 114205 BUONKIRPWNSSGI-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(F)cc2)cc1 240085 OHBGKWJHRKOVHG-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA CC(C)(C)c1nnc(NC(=O)Cc2ccc(F)cc2)s1 860291 CXSZGTNZGWQRBY-UHFFFAOYSA-N 293.367 3.156 0 50 CGAA CCc1cc(C(=O)OC)c(NC(=O)c2ccoc2C)s1 1055078 WAESDHTZLXTTQO-UHFFFAOYSA-N 293.344 3.251 0 50 CGAA COC[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 1456056 YAUOLXAXLZBWKJ-CYBMUJFWSA-N 269.344 3.118 0 50 CGAA COCCCNC(=S)Nc1ccc(Cl)cc1Cl 2899789 NLPUYKMALOOPQR-UHFFFAOYSA-N 293.219 3.316 0 50 CGAA Cc1cc(C)nc(NC(=O)c2cc3c(s2)CCCC3)n1 4750288 NPLCQKXTMRDDMT-UHFFFAOYSA-N 287.388 3.286 0 50 CGAA Cc1ccc(OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4783752 GPQICROEGDMQEQ-UHFFFAOYSA-N 299.414 3.459 0 50 CGAA O[C@H]1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1 4986623 UTOJXLPIFGHWPZ-KRWDZBQOSA-N 279.383 3.215 0 50 CGAA Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1 21985310 QGAIPGVQJVGBIA-UHFFFAOYSA-N 277.331 3.173 0 50 CGAA in-vitro OC[C@@H]1Cc2ccccc2[C@@]2(c3ccccc3)C[C@H]12 100820131 NKHYBFKYBMPCFR-QGTPRVQTSA-N 250.341 3.157 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCC(=O)CC2)CC1 54956930 UXZBTEIHIQFMIT-UHFFFAOYSA-N 267.369 3.147 0 50 CGAA COc1ccc(-c2cc(F)c(OC)c(F)c2)cn1 67884419 YGZXIJLGRVTUAP-UHFFFAOYSA-N 251.232 3.044 0 50 CGAA Cc1cc(C)c2c(CN3CCCCC3)cc(=O)oc2c1 2124885 KWBKDGABLRPZFS-UHFFFAOYSA-N 271.360 3.396 0 50 CGAA biogenic O=c1oc(Nc2ccccc2F)nc2ccccc12 4040832 GNYYAKGNULJHJU-UHFFFAOYSA-N 256.236 3.071 0 50 CGAA COCC(C)(C)N(C)C(=O)c1cc(C)c(C)cc1Cl 253420316 ONNABNAINRFFKI-UHFFFAOYSA-N 283.799 3.454 0 50 CGAA O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccc(Cl)cc21 32687713 ZLNLMKPDRVWLRP-BUHFOSPRSA-N 296.713 3.155 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(C)cc2C)cc1 72442069 PKAQKNSWVQIRTL-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1nc(O)cc(C2CCN(C[C@@H]3CC=CCC3)CC2)n1 72162428 PHCOWWWDDJBPFV-CQSZACIVSA-N 287.407 3.026 0 50 CGAA COc1cc2c(cc1OCc1ccccc1)C=NCC2 44137675 KPCZWMYFJQPPSN-UHFFFAOYSA-N 267.328 3.249 0 50 CGAA c1nc2n(n1)C[C@@H](NCc1ccc(C3CCCC3)cc1)CC2 290147335 CLBRVKIEWJLFGZ-KRWDZBQOSA-N 296.418 3.040 0 50 CGAA CC(C)(C)SCCN1CC[C@H]2OCCC[C@H]2C1 242288020 YKLDEPQEAQKERY-QWHCGFSZSA-N 257.443 3.019 0 50 CGAA CCC1(CC)C[C@@H]1CNC(=O)N1CC(c2ccccn2)C1 426494352 IREFPVZADNJVOQ-CQSZACIVSA-N 287.407 3.017 0 50 CGAA O=C(c1cncc(F)c1)N1CC[C@H](C2CCCCC2)C1 222980927 CVXZIYQRKLOYDN-ZDUSSCGKSA-N 276.355 3.263 0 50 CGAA CSCc1nc(C2CC2)nn1Cc1ccc(C)cc1 95521604 NCSQWKDDBFKRBD-UHFFFAOYSA-N 273.405 3.375 0 50 CGAA O=C(NCc1ccccc1)[C@@H]1[C@H]2CCC=CCC[C@H]21 239402519 QTICUONZLQOUIN-ZSHCYNCHSA-N 255.361 3.295 0 50 CGAA COCC[C@@H]1CCCCN1Cc1cc(C(C)C)on1 244811504 SEAZSGXDOZQNPG-AWEZNQCLSA-N 266.385 3.189 0 50 CGAA O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CCCc2cccc(Cl)c21 265097892 RRVBUXIGFWAACC-YRGRVCCFSA-N 291.778 3.187 0 50 CGAA CC(C)n1nccc1-c1ccc(CN2CCCC2)cn1 534642936 PSQGZWSVCLEHKC-UHFFFAOYSA-N 270.380 3.122 0 50 CGAA Fc1cccnc1-c1nccn1Cc1ccsc1 1940196639 XJMUFGPKERMNDD-UHFFFAOYSA-N 259.309 3.194 0 50 CGAA CN(CCC1(O)CCCC1)Cc1cc2ccccc2[nH]1 670440546 KXAMEXZEVTVFMC-UHFFFAOYSA-N 272.392 3.295 0 50 CGAA CC(C)(C)n1cc(CNc2ncnc3ccccc23)cn1 952876912 HUXLKJLRWSHYOF-UHFFFAOYSA-N 281.363 3.193 0 50 CGAA O=Cc1ccc(OC(F)(F)F)cc1Br 40456596 NTFBYDIXDWHKBX-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA in-vitro COC1(CNC(=O)c2cc(C(C)=O)cs2)CCCCC1 170083914 VFYVJNKLOIPARU-UHFFFAOYSA-N 295.404 3.030 0 50 CGAA CCCc1nccn1Cc1ccc(-n2ccnc2)cc1 188112336 QOQRBKBODYDGSN-UHFFFAOYSA-N 266.348 3.070 0 50 CGAA Cc1cnc(NC[C@H]2CC23CCCCC3)nc1N(C)C 1529162143 XMJKVPIVTTYEML-CYBMUJFWSA-N 274.412 3.233 0 50 CGAA CC/C(C)=C/CCN1CCC[C@]2(CCC[C@H]2O)C1 1704300074 YFDPBFPKMVWEGN-DJYJQHBUSA-N 251.414 3.360 0 50 CGAA CC[C@@H](C)NS(=O)(=O)c1cc(C(C)(C)C)ccc1OC 11614037 AHZIIJIKEVUOGC-LLVKDONJSA-N 299.436 3.070 0 50 CGAA C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1 12383331 ZUPFQJNIYAPVDS-PRHODGIISA-N 288.174 3.291 0 50 CGAA CSCc1ccc(C(=O)N(C)CCC2CCOCC2)o1 19225039 LGXHXAPZEVMDIJ-UHFFFAOYSA-N 297.420 3.031 0 50 CGAA CCn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21 19815296 WGQZNQFKLUBBKS-UHFFFAOYSA-N 295.386 3.330 0 50 CGAA FC1(F)CCCN(c2cccnc2C(F)(F)F)C1 169725734 UBSZLABXXAUVKJ-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA CC(C)N[C@H](c1ccccc1)[C@@H](O)c1ccccc1 57007 ILABSMRKFLZNPK-SJORKVTESA-N 255.361 3.459 0 50 CGAA in-vitro CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)n1 198357 VPAGSMLGPQXYME-UHFFFAOYSA-N 277.368 3.051 0 50 CGAA in-vitro COc1ccc(/C=C/C(=O)O)cc1CN1CCCCCC1 34925024 BQSQDVVKCVUZKP-VQHVLOKHSA-N 289.375 3.169 0 50 CGAA in-vitro O=C(O)c1csc(-c2cccc(Br)c2)n1 35635884 BXGDWWUCHYPAKI-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA in-vitro Clc1ccc(N2CCN(Cc3cccnc3)CC2)cc1 55543886 BDQBOKICWJMKOH-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA C[C@]1(C2CCCCC2)CCN1C(=O)NCC1CSC1 923833325 GWWHESPMZDOWCO-OAHLLOKOSA-N 282.453 3.104 0 50 CGAA C[C@H]1CCCN(C(=O)c2ccccc2Br)C1 29261 WSMICYAMLLIPKD-JTQLQIEISA-N 282.181 3.321 0 50 CGAA COc1ccc(NC(=O)Nc2ncccc2C)cc1 291243 SFBFYKZLHBKOQP-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA CC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1 298912 YXOLENDINIUIIL-UHFFFAOYSA-N 254.285 3.417 0 50 CGAA Cc1cccc2cc(C=O)c(N3CCCCC3)nc12 310899 FCCUPMPDPWOGCO-UHFFFAOYSA-N 254.333 3.346 0 50 CGAA O=C(NC(=S)Nc1ccccc1F)C1CCCCC1 315180 HGDSLNZEAMZIPF-UHFFFAOYSA-N 280.368 3.219 0 50 CGAA CN(Cc1cccc(O)c1Cl)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 2356146794 VZBIQPHTMIDYBQ-KPWCQOOUSA-N 295.810 3.027 0 50 CGAA COc1cccc(C(=O)NCCCc2ccccc2)c1OC 2846127 UAKNXJKMQDDAFP-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA O=C(NCCNC1CCCCCCC1)c1ccccc1F 2852390 BNTKIIHQQQFCOG-UHFFFAOYSA-N 292.398 3.258 0 50 CGAA C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1 3333533 DWHTYTGXVLVPIQ-LLVKDONJSA-N 275.298 3.385 0 50 CGAA Cc1ccc2cccc(OS(=O)(=O)c3ccccc3)c2n1 6101393 WWYPOCUFUFXXPA-UHFFFAOYSA-N 299.351 3.311 0 50 CGAA O=C1C[C@@H](c2ccc(-c3ccc(Cl)cn3)cc2)CN1 1857735927 DJPJAELBDIXOSL-GFCCVEGCSA-N 272.735 3.006 0 50 CGAA O=C(Nc1ccc(F)cc1F)c1ccc(F)cc1F 6376465 YYLYRYCFIRTBPA-UHFFFAOYSA-N 269.197 3.495 0 50 CGAA C[C@@H]1CCCCN1C(=O)CSCc1ccc(F)cc1 6701400 CNDLRJVFWKWZLW-GFCCVEGCSA-N 281.396 3.460 0 50 CGAA COc1cc2ccccc2cc1C(=O)NCc1ccccn1 6919855 SYWQVEYPCVCOSC-UHFFFAOYSA-N 292.338 3.173 0 50 CGAA COC[C@@H](NCCc1cc(F)ccc1F)c1ccccc1 225634040 CIFFCWYMSNRFBM-QGZVFWFLSA-N 291.341 3.485 0 50 CGAA CC(C)c1ccc(CCC(=O)NC[C@@H]2CCCO2)cc1 10369510 RFTWKFFPOLGAHF-INIZCTEOSA-N 275.392 3.038 0 50 CGAA CC(=O)Nc1cccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1 101633390 DJMUUUIYQFMPQR-HUBLWGQQSA-N 272.348 3.020 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2c2ccccc2F)on1 21791345 OPVXBSACAXQDHO-ZDUSSCGKSA-N 274.295 3.099 0 50 CGAA Cc1ccsc1CN(Cc1ccccn1)Cc1ncc[nH]1 55108534 WWLDUIWCANSNDU-UHFFFAOYSA-N 298.415 3.377 0 50 CGAA Cc1cc(C)c(CN(C)[C@@H](C)c2ccon2)c(C)c1CO 55382886 QTYOELWZBBAWLK-AWEZNQCLSA-N 288.391 3.285 0 50 CGAA O=C(c1ccccn1)[C@H]1CCCN(C/C=C/c2ccco2)C1 65399089 SHDGYJLUHCZFPZ-SZTZYQKNSA-N 296.370 3.283 0 50 CGAA CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CC1CCCC1 249684747 FBYPWFBDWMIOBU-HZPDHXFCSA-N 278.440 3.042 0 50 CGAA CCc1cc(C(=O)Nc2cccc(Cl)c2C)no1 20191988 VIPRZOIQKSLSSV-UHFFFAOYSA-N 264.712 3.451 0 50 CGAA CC(C)(Cc1ccc(F)cc1)N1Cc2ncccc2C1=O 65527727 PETLBQOWBXHFNT-UHFFFAOYSA-N 284.334 3.198 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1c1nc(CCc2ccccc2)no1 252498855 ROABAUFYMSTALY-GOEBONIOSA-N 286.375 3.383 0 50 CGAA C[C@@H](Oc1ccccc1-c1cc2ccccc2o1)C(N)=O 67850139 PKPYDSBPYKOBPU-LLVKDONJSA-N 281.311 3.352 0 50 CGAA O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O 20243 HUPFGZXOMWLGNK-UHFFFAOYSA-N 250.200 3.036 0 50 CGAA biogenic,fda CCOc1cnc(Br)c(Br)c1 330984 OLGKRDQONKYSEE-UHFFFAOYSA-N 280.947 3.005 0 50 CGAA c1ccc(Cc2n[nH]c(Cc3c[nH]c4ccccc34)n2)cc1 67955808 DEIKAYAWACSRGG-UHFFFAOYSA-N 288.354 3.468 0 50 CGAA Cc1ccsc1CN(C[C@@H]1CCOC1)C1CC1 65376414 UDJCYHXCRIPPHN-LBPRGKRZSA-N 251.395 3.057 0 50 CGAA C[C@H](NC(=O)c1cc[nH]c1C1CCC1)c1cncs1 487343627 VIALVSPSRFWFDH-VIFPVBQESA-N 275.377 3.230 0 50 CGAA CCc1ccc2nc(C)cc(C(=O)NC3CCOCC3)c2c1 77375169 BXKGOXUQJBWQPO-UHFFFAOYSA-N 298.386 3.014 0 50 CGAA Cc1csc(N(C)Cc2nc(-c3ccccc3)no2)n1 77455638 WTXHGDGEKCJGJP-UHFFFAOYSA-N 286.360 3.138 0 50 CGAA CCN(C[C@H]1CCCCO1)C(=O)c1ccc2cc[nH]c2c1 219591980 SWFRDBBCXQYXOG-OAHLLOKOSA-N 286.375 3.199 0 50 CGAA O=C([C@@H]1CCCC[C@@H]1c1ccccc1)N1CC2(CCOC2)C1 336292922 YKFJSRHEQHUKDH-IAGOWNOFSA-N 299.414 3.209 0 50 CGAA CC[C@H](C)c1ccccc1OCC(=O)N1CCSCC1 49214262 HZTSTKCVCQPICJ-ZDUSSCGKSA-N 293.432 3.154 0 50 CGAA Cc1c[nH]nc1CN[C@@H]1CCCc2ccc(F)cc21 289492550 LERRXZGNBRFLNG-CQSZACIVSA-N 259.328 3.024 0 50 CGAA Cc1cc(C[C@H](C)N[C@@H]2CCCc3ccc(O)cc32)n[nH]1 291222885 NOJQGEGIIUVAAW-APPDUMDISA-N 285.391 3.022 0 50 CGAA COC(=O)Nc1ccc(-c2ccccc2C(=O)O)cc1 95495643 RGQAFZMARKRNKJ-UHFFFAOYSA-N 271.272 3.230 0 50 CGAA Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1 96166671 ZOOZHRRKBRETFS-UHFFFAOYSA-N 267.376 3.317 0 50 CGAA CCn1nc(C)c(CN[C@@H]2CCCc3ccc(C)cc32)n1 296164760 WSZZKEMSBHNVHQ-MRXNPFEDSA-N 284.407 3.082 0 50 CGAA O=C(Nc1ccc2scnc2c1)c1ccc2c(c1)CCO2 523094859 AJIVFQMAXRHXKZ-UHFFFAOYSA-N 296.351 3.484 0 50 CGAA CC(C)=C[C@@H]1[C@@H](c2nnc([C@@H]3CCOC3)o2)C1(C)C 299746392 XAQOVFCSGBTJBL-UTUOFQBUSA-N 262.353 3.279 0 50 CGAA CC(C)(CN)c1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1 629729742 BLVDWPJMIDQSQF-UHFFFAOYSA-N 283.297 3.332 0 50 CGAA Cc1cccc([C@H]2CCCN(Cc3cnc(N)s3)C2)c1 670458607 ABIQFBPXIYICHV-AWEZNQCLSA-N 287.432 3.413 0 50 CGAA O=C(O)c1c(-c2cnc(Cl)s2)noc1C1CC1 675057732 MIFZXNZVNFXMRZ-UHFFFAOYSA-N 270.697 3.027 0 50 CGAA CN(Cc1nc(-c2ccc3ncccc3c2)no1)C1CCC1 1875284030 KPOQJTPPZUZXJU-UHFFFAOYSA-N 294.358 3.269 0 50 CGAA CC(=O)[C@H](C)CCc1nc([C@H]2CCS[C@H](C)C2)no1 1875298754 MEJGJQJYIFGYFW-FOGDFJRCSA-N 282.409 3.226 0 50 CGAA Cc1cn(C)c2cc(OC[C@@H]3C[N@]3CC(C)C)ccc12 1875379704 UYRNUFGHUSZRKG-LIRRHRJNSA-N 272.392 3.206 0 50 CGAA CC(C)[C@@H](NC[C@@H](C)O)c1ccc(Cl)cc1F 170073198 GJKJGKPHHRXXPV-NOZJJQNGSA-N 259.752 3.147 0 50 CGAA Cc1n[nH]cc1CN1C[C@@H](C)Oc2c(Cl)cccc21 188125083 NSGOWOBEZZKDCB-SECBINFHSA-N 277.755 3.159 0 50 CGAA C[C@@H]1CC=CC[C@@H]1COC(=O)c1cc(-c2ccccn2)no1 747296027 VWKMIZAJPVFDLE-CHWSQXEVSA-N 298.342 3.496 0 50 CGAA Cc1occc1C(=O)Nc1nnc(SC(C)C)s1 1506396948 OUPFVAPUURYNGV-UHFFFAOYSA-N 283.378 3.192 0 50 CGAA CC[C@@H](NCC1CSC1)c1ccc(F)cc1F 1616034653 LBYRHWVFQIIFDQ-CYBMUJFWSA-N 257.349 3.369 0 50 CGAA O=C(C1=CCCC1)N1CCC[C@@H](Nc2ccccc2)C1 12202193 BCAWGAFZTGGBNI-MRXNPFEDSA-N 270.376 3.200 0 50 CGAA CC[C@@H](NC(=O)c1c(C)noc1C)c1ccc(C)cc1 13746752 ODISPOVZIYYCNU-CQSZACIVSA-N 272.348 3.481 0 50 CGAA Cc1ccccc1NC(=O)c1cc2ccccc2oc1=O 130231 DJKXRXIFWJQHTK-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA COc1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1 281179 YTPLDNYERAPIOU-UHFFFAOYSA-N 296.278 3.021 0 50 CGAA biogenic Cc1cc(CC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)on1 514607250 RIJGYVHLXMZKHM-SJORKVTESA-N 298.386 3.368 0 50 CGAA Cc1noc(C)c1CCCN[C@H](C)c1cccc(O)c1 225668111 WXCNKUVIJWPEFW-LLVKDONJSA-N 274.364 3.280 0 50 CGAA O=C(C[C@H]1CCOC1)N1CCCCC[C@@H]1c1ccco1 334144686 VDRJZPQURNSYKT-ZIAGYGMSSA-N 277.364 3.150 0 50 CGAA COc1ccc(OC)c(-c2noc(-c3cccnc3C)n2)c1 355588346 CDHXMTHGDPFVNE-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA Cc1csc(C(=O)N[C@H](CC(=O)O)c2cccs2)c1 379234036 UCPMLPSILQQVAB-SECBINFHSA-N 295.385 3.064 0 50 CGAA O=C(C[C@@H]1CCCC1(F)F)Nc1nc2ccc(F)cc2[nH]1 935699764 YNCKUHNRHVWFBO-QMMMGPOBSA-N 297.280 3.466 0 50 CGAA CCOc1ccc(CN(C)CCc2ccccn2)cc1 200604 QZWCGRVBYUHVKQ-UHFFFAOYSA-N 270.376 3.155 0 50 CGAA CN[C@H](Cc1ccccc1)c1ccc(OC)c(OC)c1 2168026 GYJOCHRATGGAMO-OAHLLOKOSA-N 271.360 3.207 0 50 CGAA COc1ccc(C)cc1NC(=O)N1CCC(C)CC1 6726610 FWEVGCONFJCORC-UHFFFAOYSA-N 262.353 3.267 0 50 CGAA Cc1cc(C(=O)N(C)CCC2CCOCC2)ccc1F 154640901 INLYVGLHSYGSID-UHFFFAOYSA-N 279.355 3.023 0 50 CGAA c1cc(CN2CCCN(C3CCCC3)CC2)cs1 179772269 SCZHUXNMDOHUAC-UHFFFAOYSA-N 264.438 3.198 0 50 CGAA CC(C)n1cc(OC(=O)C=C(C2CC2)C2CC2)cn1 847129768 HOEMRULJSZHTMO-UHFFFAOYSA-N 260.337 3.116 0 50 CGAA O=C(NC[C@H]1CC12CCC2)c1cc(-c2ccccc2F)[nH]n1 2325823582 YAHLTCLXULJBNH-LLVKDONJSA-N 299.349 3.136 0 50 CGAA Cc1cccc(C)c1OC[C@@H](O)Cn1cnc2ccccc21 182431 RKHMIJHPHVPLCO-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA Clc1ccc(-c2nc(-c3ccncc3)no2)cc1 199374 FNJUMUGHJAZTOH-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA COc1ccc([C@@H](O)[C@H](C)c2nc3ccccc3n2C)cc1 239163 WDOUAFDJXYNQGM-SJCJKPOMSA-N 296.370 3.419 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)C1CCCCC1 362201 NWXOLEBTDKHISG-UHFFFAOYSA-N 275.348 3.382 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1 375732 MNHRIKCIAMIALA-UHFFFAOYSA-N 298.386 3.167 0 50 CGAA CC(C)COC(=O)NC1CCN(Cc2ccccc2)CC1 406729 ZKYSDIOVNQWUHG-UHFFFAOYSA-N 290.407 3.033 0 50 CGAA COc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 453077 PMDPAPBCRKUENV-GFCCVEGCSA-N 271.316 3.101 0 50 CGAA COc1ccc(Cl)cc1C(=O)NCc1ccc(F)cc1 461702 FGTFJVBPCWIPNM-UHFFFAOYSA-N 293.725 3.418 0 50 CGAA Cc1ccc(OCC(=O)NCCCc2ccccc2)cc1C 2991502 JBOCWCQTZFCQEC-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA Cc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1 3154956 HIIWWOMJHLMOEG-UHFFFAOYSA-N 294.335 3.405 0 50 CGAA O=C(O)c1ccc(Cl)c(NCc2cccnc2)c1 4413499 CRPFBRUEMUUONB-UHFFFAOYSA-N 262.696 3.045 0 50 CGAA CCOc1ccc(Cl)cc1CNCc1ccncc1 4413604 CFMYSTGMGCYQGF-UHFFFAOYSA-N 276.767 3.424 0 50 CGAA CC(C)(C)c1ccc(-c2nn3cnnc3s2)cc1 4487445 YRQPPFQNUJIMAR-UHFFFAOYSA-N 258.350 3.150 0 50 CGAA Cc1ccnc(NC(=O)Nc2cccc(Cl)c2)n1 4542299 MZNJULBOTOWJRH-UHFFFAOYSA-N 262.700 3.082 0 50 CGAA CCOC(=O)c1ccc(NC(=O)Nc2cccc(C)n2)cc1 6630499 HOZWSQSZCMVYNO-UHFFFAOYSA-N 299.330 3.211 0 50 CGAA CCc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2)cc1 6702901 IPSVQYCZUZLGEY-UHFFFAOYSA-N 292.342 3.082 0 50 CGAA CCO[C@H](C)CNC(=O)N1c2ccccc2CC[C@H]1CC 225646214 NNVVPGDJRPJRMH-UKRRQHHQSA-N 290.407 3.352 0 50 CGAA COc1cc(NC(=O)Nc2cccc(C)n2)cc(OC)c1 9874617 GWVHIZKRSJLQRL-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA O=C(OC[C@@H]1C[C@H]2C=C[C@H]1C2)c1cc2ccccc2oc1=O 100288335 KPJIVQONLORCJA-OBJOEFQTSA-N 296.322 3.162 0 50 CGAA C[C@H](CNCc1ccc2c(c1)OCO2)c1ccccc1 10474986 WGMQMIMGMPOFHS-CYBMUJFWSA-N 269.344 3.309 0 50 CGAA CCc1csc(Cn2cc([C@@H](C)c3ccccc3)nn2)n1 67803352 FIMQBGKDLMXDND-LBPRGKRZSA-N 298.415 3.497 0 50 CGAA CC[C@H](CSC)NC(=O)[C@@H]1C[C@H]1c1ccccc1OC 252513404 ZPFHEKBSOACTDM-KWCYVHTRSA-N 293.432 3.057 0 50 CGAA Cc1nnc(-c2cccc(-c3ccc(C(N)=O)cc3)c2)s1 32561845 UTRIYABHAUNRAY-UHFFFAOYSA-N 295.367 3.279 0 50 CGAA O=C(c1ccncc1Cl)N1CCC2(CCCC2)C1 305116541 XWPGHPMJFXICFM-UHFFFAOYSA-N 264.756 3.141 0 50 CGAA Cc1cc(=Nc2cc(C)n([C@H](C)C3CC3)n2)[nH]c(C2CC2)n1 329661318 OXLTWGICKVQEOY-GFCCVEGCSA-N 297.406 3.304 0 50 CGAA CC(C)(O)CCc1ccc(C(=O)NCC2CCCC2)cc1 72428106 IAVRYERQIIRDDG-UHFFFAOYSA-N 289.419 3.310 0 50 CGAA CCc1nc(N2CCC[C@@H](c3ccccc3C)C2)no1 77287627 VSHQXYYVBCJETA-CYBMUJFWSA-N 271.364 3.324 0 50 CGAA Cc1nc([C@@H](C)N(C)C(=O)c2ccoc2)c(C)s1 77504909 VWTUTQHLDXGOHB-MRVPVSSYSA-N 264.350 3.186 0 50 CGAA O=C(O)C1CC(c2ccc(Br)cc2)C1 71257303 UFECYRKDVGFGLA-UHFFFAOYSA-N 255.111 3.027 0 50 CGAA CO[C@@H](C)CN1CCC(c2cccc(F)c2)CC1 363689571 OBOCWGXWBYDMIR-LBPRGKRZSA-N 251.345 3.040 0 50 CGAA CCOc1ccc2nc(CN3CCSCC3)ccc2c1 215040488 SAQXCKHPQVDTPC-UHFFFAOYSA-N 288.416 3.182 0 50 CGAA COc1ccc(C(=O)N2CCC(C)CC2)cc1Cl 72437318 YLYMOXPHJOSJMI-UHFFFAOYSA-N 267.756 3.221 0 50 CGAA CCN(CC)C(=O)c1cccc(Oc2ccc(C)nn2)c1 72437337 VEGPVKIMBHMUAB-UHFFFAOYSA-N 285.347 3.059 0 50 CGAA Cc1coc2ccc(NC(=O)NCC(F)(F)F)cc12 285286647 UQPVUTJCWRNFHP-UHFFFAOYSA-N 272.226 3.425 0 50 CGAA Cc1cc(-c2nnc(CN[C@@H]3CCC[C@@H]4C[C@@H]43)o2)c(C)o1 459782201 OLRYYUZBCXNVMN-KWCYVHTRSA-N 287.363 3.225 0 50 CGAA CC1=C[C@](O)(CCCCO[C@H]2CCCCO2)CC1 45071813 DZHJJXWHPOXXNY-GJZGRUSLSA-N 254.370 3.171 0 50 CGAA O[C@H]1CCCN(Cc2cc(C(F)(F)F)ccc2F)CC1 334978005 VWRBCXQHRVHHBC-LBPRGKRZSA-N 291.288 3.191 0 50 CGAA CCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)o1 91848276 YGEBEHWLSLXQJY-DLBZAZTESA-N 299.370 3.142 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)Nc1cc(C(C)C)ncn1 95363072 XIZOIHJTWCFRRV-VIFPVBQESA-N 259.357 3.113 0 50 CGAA Cc1ccc(N(C)S(=O)(=O)c2cc(C)oc2C)c(C)c1 182784317 SQSDUKQHQZYGLN-UHFFFAOYSA-N 293.388 3.338 0 50 CGAA Cc1nc(C(F)(F)F)c(CN(C)C[C@@H]2CCCO2)s1 183570714 CXOFZDPEKOABEQ-VIFPVBQESA-N 294.342 3.081 0 50 CGAA CCS[C@@H]1CCC[C@@H](NC(=O)CC[C@H]2CCCO2)C1 252674585 SIMWBHKLEOSDML-MGPQQGTHSA-N 285.453 3.126 0 50 CGAA Cc1cnccc1CN1CCC([C@H](C)N2CCCC2)CC1 299782116 MRFQHHFOHXMOTO-INIZCTEOSA-N 287.451 3.086 0 50 CGAA CCc1cc(Cl)ccc1NC(=O)NCC1CCOCC1 299791777 HWOFSDXKCWBDFQ-UHFFFAOYSA-N 296.798 3.451 0 50 CGAA CCN(C)C1(CNC(=O)Nc2ccccc2)CCCC1 299784179 WTBLTNMCUIZUNQ-UHFFFAOYSA-N 275.396 3.073 0 50 CGAA CCCC(CCC)(CC(=O)O)NC(=O)OC(C)(C)C 686785342 FSANKEODCDOXBO-UHFFFAOYSA-N 273.373 3.325 0 50 CGAA C[C@@H]1CN(C[C@@H]2CCc3ccccc32)CCN([C@@H]2C[C@H]2C)C1 1875391841 JVBMEZPWPOTBIT-ZTRFORPCSA-N 298.474 3.379 0 50 CGAA Nc1cccc(NC(=O)/C=C/CCc2ccccc2)c1 1875329719 FMMICZGOFOHCOH-LFYBBSHMSA-N 266.344 3.396 0 50 CGAA CCCn1cnnc1CNCc1cccc(-c2ccco2)c1 952869593 JWNMEVUXVPFSCV-UHFFFAOYSA-N 296.374 3.238 0 50 CGAA O=C(O)CCCCNC(=O)N[C@H]1CCCC2(CCCC2)C1 1776005816 INWICSJVZMKQSF-ZDUSSCGKSA-N 296.411 3.044 0 50 CGAA Cc1nc(CNc2cccc3c(C)nccc23)[nH]c1C 1461749339 GVDDGGXNFURJTC-UHFFFAOYSA-N 266.348 3.495 0 50 CGAA Cc1ncc([C@H](C)N[C@@H](C)c2cccc(CO)c2)s1 631706919 CHLHAVDLNAUVQF-QWRGUYRKSA-N 276.405 3.356 0 50 CGAA c1ccc2c(CN3CCC4(CCC4)CC3)n[nH]c2c1 685444150 HLADKOKLRURMSG-UHFFFAOYSA-N 255.365 3.329 0 50 CGAA CC[C@@H](c1ccc(F)cc1)N1CCC[C@@H](CCC(N)=O)C1 195530601 SUUXUWYCFMUDLT-BBRMVZONSA-N 292.398 3.254 0 50 CGAA Cc1cc(F)c(CNCc2nnc(C3CC3)s2)c(F)c1 424177957 VPCJSCXTXUSMGP-UHFFFAOYSA-N 295.358 3.292 0 50 CGAA CCOC(Cn1cc(-c2ccccc2C)cn1)OCC 1616034897 OWTRSFPYXSEHRL-UHFFFAOYSA-N 274.364 3.258 0 50 CGAA CCOCc1ccc(CN[C@H](C)c2snnc2C)cc1 1615586634 CROQTXQOCNUXQI-LLVKDONJSA-N 291.420 3.234 0 50 CGAA Cc1cnnc(N(C)Cc2cccc3cccnc23)c1C 1857679385 JUNKQQMRKIJGCK-UHFFFAOYSA-N 278.359 3.278 0 50 CGAA Cc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1C(=O)O 237836765 SSRAUKBLGHXVOT-UHFFFAOYSA-N 294.310 3.427 0 50 CGAA O=C(Cc1ccc2c[nH]nc2c1)N(CC1CCC1)CC1CC1 358407537 GKULQZZCQQXOQO-UHFFFAOYSA-N 297.402 3.144 0 50 CGAA CCc1cccc2c1OCC[C@H]2NC(=O)c1cncc(C)c1 266251798 BETCLFMVUHNPLE-MRXNPFEDSA-N 296.370 3.206 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(C)c2)cc1 362836 NILWAGRCKFUZGX-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA OCC1(CN=c2ccc3cccc(Cl)c3[nH]2)CCCC1 534674795 ILTAZURUIUBSEN-UHFFFAOYSA-N 290.794 3.275 0 50 CGAA c1ccc2c(c1)OC[C@@H](CSc1nc3ccccc3[nH]1)O2 53136 XWWLRYXNWAYJQB-NSHDSACASA-N 298.367 3.495 0 50 CGAA COc1cccc(/C=C/C(=O)O)c1OCc1ccccc1 6182528 UTQNQGGKUKJZSV-ZHACJKMWSA-N 284.311 3.372 0 50 CGAA Oc1nc2cccc(-c3cccc(-n4cccn4)c3)c2[nH]1 2325867346 SNRQVZYGPQSWDF-UHFFFAOYSA-N 276.299 3.121 0 50 CGAA O=C1N[C@@H](c2ccc(Cl)cc2)Nc2ccccc21 94606 FPWIEUZTQYJRJZ-ZDUSSCGKSA-N 258.708 3.194 0 50 CGAA in-vitro CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(C)cc1 315705 NMISKDLWYMINDJ-CQSZACIVSA-N 290.432 3.274 0 50 CGAA CCC(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2 341931 CFSLOXBZLOZONI-UHFFFAOYSA-N 296.395 3.481 0 50 CGAA Cc1cccc(NS(=O)(=O)Cc2ccccc2)c1C 437484 FJBODCBBWLJUEK-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA CCOc1cccc2sc(NC(=O)CC)nc12 440705 MWQLWLMEIONSEH-UHFFFAOYSA-N 250.323 3.044 0 50 CGAA O=c1[nH]nc(Cc2nc3ccccc3s2)c2ccccc12 443455 UWNFFTKNTQZIDL-UHFFFAOYSA-N 293.351 3.124 0 50 CGAA CCSc1nnc(NC(=O)NC2CCCCC2)s1 474527 AWTHZHLZVXYRBO-UHFFFAOYSA-N 286.426 3.104 0 50 CGAA Cc1ccc(C)c(OCC(=O)NC2CCCCC2)c1 580722 QUNVUCBATJFCPB-UHFFFAOYSA-N 261.365 3.131 0 50 CGAA CCCN(CCC)C(=O)[C@H](CC)Oc1ccccc1 2752752 CWWTWVHKHRGTBA-HNNXBMFYSA-N 263.381 3.493 0 50 CGAA CC(=O)c1ccc(OCCCN2CCCCC2)cc1 2845501 FEKLZNRDNAZOBS-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA CN(C(=O)c1cc(-c2cccc(O)c2)on1)c1ccccc1 3908293 WAXQUVWCKAKLQO-UHFFFAOYSA-N 294.310 3.324 0 50 CGAA CCOc1cc2[nH]c(C(=O)OC)cc2c(OCC)c1C 4235114 JPSDHBDRJRCCMU-UHFFFAOYSA-N 277.320 3.060 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Oc1ccccc1 4842511 YWUIREZIYLJWOE-UONOGXRCSA-N 281.355 3.432 0 50 CGAA COc1cccc2cc(C(=O)Oc3ccccc3)c(=O)oc12 6698026 RPPTVBJLZKRJIB-UHFFFAOYSA-N 296.278 3.021 0 50 CGAA CCN(Cc1ccncc1)C(=O)c1csc(C)c1C 6700210 XKQMICRHOYSDFE-UHFFFAOYSA-N 274.389 3.422 0 50 CGAA Nc1nc(NCc2ccccc2Cl)n(-c2ccccc2)n1 6759154 DOUGEVSLNABKTL-UHFFFAOYSA-N 299.765 3.115 0 50 CGAA O=C(c1cc(CCc2ccccc2)no1)N1C[C@H]2CC[C@H]1C2 102497872 FQAIXUIABAHWGS-HOCLYGCPSA-N 296.370 3.084 0 50 CGAA Oc1c2c(nc3cc(-c4cccs4)nn13)CCCC2 100650202 IEONIGAAFIFKRX-UHFFFAOYSA-N 271.345 3.042 0 50 CGAA CC(C)(C)c1cc(N)n(-c2ccc3ncccc3c2)n1 116426551 XSVUNUCMJQXEBA-UHFFFAOYSA-N 266.348 3.300 0 50 CGAA CO[C@@H](C)c1cccc(-c2cnc(-n3cnnc3)c(C)c2)c1 67804971 NLCLHDNTWYSOKM-ZDUSSCGKSA-N 294.358 3.345 0 50 CGAA O=C(Nc1cc(-c2cccc(F)c2)on1)[C@@H]1[C@H]2CCC[C@H]21 252523241 CEHOVHWOQMJVKX-JYAVWHMHSA-N 286.306 3.465 0 50 CGAA C[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1 2282 GUHPRPJDBZHYCJ-SECBINFHSA-N 260.314 3.167 0 50 CGAA biogenic,world C[C@H]1CCc2onc(C(=O)Nc3cc(F)ccc3F)c2C1 2805561 WBNUVCWXZXSSLB-QMMMGPOBSA-N 292.285 3.330 0 50 CGAA Cc1c(C(=O)NCCC(=O)O)oc2c1ccc1ccccc12 357392315 NTAYPDAAPVEHHF-UHFFFAOYSA-N 297.310 3.099 0 50 CGAA CO[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 4030571 HQUUYZZHMQPBPR-HNNXBMFYSA-N 268.316 3.147 0 50 CGAA Cc1ccc(Cl)c(OC(C)(C)C(=O)N2CCCC2)c1 6844513 CQIDBIOZBJYMPP-UHFFFAOYSA-N 281.783 3.428 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC[C@@H]2c2ccccn2)on1 72434513 IVZUTXJAGNPKFM-OAHLLOKOSA-N 299.374 3.245 0 50 CGAA C=C(NNc1nc2ccccc2s1)c1ccccn1 71781381 CZCKXILXRZFFHA-UHFFFAOYSA-N 268.345 3.279 0 50 CGAA C[C@H](C(=O)O)n1ccc2cc(Br)ccc21 75234281 NPDPZJAIXBADEQ-SSDOTTSWSA-N 268.110 3.049 0 50 CGAA CC[C@@H](NC(=O)/C=C/CN(C)C)c1ccc(Cl)s1 491887345 SYMYEUBWELREST-BRAIEQGRSA-N 286.828 3.087 0 50 CGAA O=C(O)Cc1csc(Cc2ccccc2Cl)n1 36220889 WFIYSPPNIFDKSL-UHFFFAOYSA-N 267.737 3.014 0 50 CGAA COc1cc(OC)cc(C(=O)Cc2nc3ccccc3o2)c1 314157695 WYFUKYBBAUJHHW-UHFFFAOYSA-N 297.310 3.270 0 50 CGAA C[C@@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1 72407330 VVUHXXHZUMMGOT-CYBMUJFWSA-N 275.392 3.015 0 50 CGAA Cc1sccc1CNC[C@](C)(CO)c1ccccc1 339401115 VAZUDCMCAKLQBR-MRXNPFEDSA-N 275.417 3.096 0 50 CGAA CN(C(=O)Cc1cccc(Cl)c1)C1CCSCC1 223686750 GZQZNCINFISGCL-UHFFFAOYSA-N 283.824 3.237 0 50 CGAA Cc1cc(O)cc(C)c1-c1ccc(N2CCCC2)nn1 426641352 JCFUBJUYYWCRSJ-UHFFFAOYSA-N 269.348 3.066 0 50 CGAA CC(C)c1ccc([C@H](C)CC(=O)N(C)[C@@H]2CCNC2)cc1 179063337 CLWSGJDKRPZPMK-RHSMWYFYSA-N 288.435 3.124 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2nccnc2Cl)CC1 140109575 GXHWVQHGSSFVLR-UHFFFAOYSA-N 297.786 3.245 0 50 CGAA CC[C@@H](NCc1ccccc1)C(=O)c1ccc2c(c1)OCO2 396685265 ROBPFIVMZCNMJW-OAHLLOKOSA-N 297.354 3.166 0 50 CGAA C[C@@H](CC(F)(F)F)NCc1ccc(-c2ncon2)cc1 670449198 NFNAEPRINKYWBN-VIFPVBQESA-N 285.269 3.167 0 50 CGAA C=CC(=O)N1CCCCC[C@H]1C[C@@H](O)c1ccccc1 1875375220 VMRSBMSNEWFTDE-JKSUJKDBSA-N 273.376 3.067 0 50 CGAA CCCC1(O)CCN(Cc2ccc(OC)cc2CC)CC1 952846253 SIDGHOPEBJRCKH-UHFFFAOYSA-N 291.435 3.385 0 50 CGAA CCc1nc(C)c([C@H](C)N(C)Cc2cccnc2N)s1 952963341 HEHVRGCBETXJFE-NSHDSACASA-N 290.436 3.184 0 50 CGAA Cc1ccc(-c2ccc(CN[C@H](C)c3nncn3C)cc2)o1 952873487 XQWMGKYLVAVDER-CYBMUJFWSA-N 296.374 3.234 0 50 CGAA Cc1nc([C@@H]2CCCCN2)n(Cc2cccc(Cl)c2)n1 885939064 PXFYUMVYAMYVKX-AWEZNQCLSA-N 290.798 3.103 0 50 CGAA Clc1ccc2c(c1)CC[C@@H](N[C@@H]1CC13CCOCC3)C2 1171099605 JPYRIDPVYOSUGL-HZPDHXFCSA-N 291.822 3.356 0 50 CGAA c1cnc2[nH]cc(-c3csc([C@@H]4CCCNC4)n3)c2c1 887275507 HYZGAJPIRRKKGT-SNVBAGLBSA-N 284.388 3.153 0 50 CGAA Cc1coc(CN[C@@H](c2ccccc2)[C@H](O)C(C)C)c1 886164163 DINXXOLCJCZOCH-DLBZAZTESA-N 273.376 3.436 0 50 CGAA Fc1c(Cl)cccc1CN1CCC([C@@H]2CCCN2)CC1 135403607 POUWNIFZNIBUJU-HNNXBMFYSA-N 296.817 3.443 0 50 CGAA Cc1nsc(NCC2(c3ccccc3)CCOCC2)n1 169998408 QDMLRNAOQDPOPA-UHFFFAOYSA-N 289.404 3.007 0 50 CGAA OCc1cccc(NCc2ncccc2C(F)(F)F)c1 170606932 PIAAZMJYIBJIMR-UHFFFAOYSA-N 282.265 3.205 0 50 CGAA Cn1c(S[C@H]2C=CCCC2)nnc1-c1ccncc1 171791753 VGRLJJKEMXPSHW-LBPRGKRZSA-N 272.377 3.078 0 50 CGAA COc1ccc(NC(=O)c2cccs2)cc1OC 31355 PYTJKDRTRXGZRT-UHFFFAOYSA-N 263.318 3.018 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1cnc2c(c1)CNCC2 1772807934 CYTZBPHMFSKJMK-UHFFFAOYSA-N 274.751 3.062 0 50 CGAA C[C@H]1CN(C(=O)c2cc(Cl)cc(Cl)c2)C[C@H](C)O1 13327354 XHRVIEPSGAGYKY-IUCAKERBSA-N 288.174 3.243 0 50 CGAA CCc1cn[nH]c1[C@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 14992235 QNDBSHKPVMDBIA-GJZGRUSLSA-N 287.407 3.034 0 50 CGAA c1ccc(CN2CCn3c(nc4ccccc43)C2)cc1 19855512 CPFDJZPSYLIQIX-UHFFFAOYSA-N 263.344 3.052 0 50 CGAA NCCCOc1ccccc1CCc1ccccc1 150066804 ANGFQVCFIHRMQD-UHFFFAOYSA-N 255.361 3.199 0 50 CGAA O=C1CCCc2c(OC[C@@H]3CC4CCN3CC4)cccc21 1857684429 NOSJCDZYLZKRKH-AWEZNQCLSA-N 285.387 3.069 0 50 CGAA O=C(O)/C=C/c1cccc(NC(=O)c2ccccc2)c1 196431 JFXQFZAMJHVJLJ-MDZDMXLPSA-N 267.284 3.037 0 50 CGAA biogenic Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2cc[nH]c2c1 225444437 QKLWZBLXVKWNIK-UHFFFAOYSA-N 294.310 3.427 0 50 CGAA O=C([C@H]1C[C@H]1C1CCCCC1)N1CC(O)=Nc2cnccc21 329818383 OSXRHXQMVIISCR-STQMWFEESA-N 299.374 3.233 0 50 CGAA Cc1ccc(-c2cnc([C@@H]3CCCNC3)nc2)c(C)c1 904856537 CLHSNTSGOBVYPC-CQSZACIVSA-N 267.376 3.227 0 50 CGAA Fc1cc(CNC[C@H]2CCc3nccn3C2)ccc1Cl 328652665 WOYBBFDQNCEADU-GFCCVEGCSA-N 293.773 3.028 0 50 CGAA CC(C)(C)NC(=O)CSc1nc2ccc(Cl)cc2o1 32615 DMOMFYQHJCXVRU-UHFFFAOYSA-N 298.795 3.488 0 50 CGAA COc1cccc(C(=O)Oc2ccc(C(C)=O)cc2)c1 225001 NCEOXTSCBGXDGQ-UHFFFAOYSA-N 270.284 3.117 0 50 CGAA CCCCn1nc(-c2ccccn2)nc1[C@H]1CC[C@H](N)CC1 2100483628 CIXLHURYUBZPSW-HDJSIYSDSA-N 299.422 3.125 0 50 CGAA CN1CCN=C1N1CCC[C@@H](CCCc2ccccc2)C1 2325842051 NCKBDJXMYARQQV-QGZVFWFLSA-N 285.435 3.023 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(C)c(F)c2)c1 38878 GNDMCRWVHIWKFC-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CC(=O)c1ccc(OC(=O)c2ccc(F)cc2)cc1 64798 ZCDBEKLXWOJHBJ-UHFFFAOYSA-N 258.248 3.248 0 50 CGAA O=C(COc1cccc(Cl)c1)NCCc1ccccc1 94136 GNVSEWGDXPEMJT-UHFFFAOYSA-N 289.762 3.078 0 50 CGAA CCc1ccccc1OCC(=O)Nc1ccc(N(C)C)cc1 131199 GJIJDXSACKXVIL-UHFFFAOYSA-N 298.386 3.333 0 50 CGAA COc1ccccc1[C@@H](CCN)[C@@H]1CCOC(C)(C)C1 206867 YSDNSMKWEDSRLY-KGLIPLIRSA-N 277.408 3.333 0 50 CGAA biogenic Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1 355434 CTEJPQUQWXEZKU-UHFFFAOYSA-N 280.283 3.441 0 50 CGAA CCOC(=O)c1cc(C)nc2cc(Br)ccc12 396723 GQRGRKIXEKTRJO-UHFFFAOYSA-N 294.148 3.482 0 50 CGAA CCCN(CCC)S(=O)(=O)c1ccc(C)c(C)c1 454481 GWICLLROVCFZAW-UHFFFAOYSA-N 269.410 3.114 0 50 CGAA CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl 1850718 NMCCNOZOBBWFMN-UHFFFAOYSA-N 294.974 3.099 0 50 CGAA CC(C)CC[C@@H]1C(=O)Nc2cc(-c3ccccc3)nn2C1=O 2475965 OLPAKWVOMSXSSK-CYBMUJFWSA-N 297.358 3.195 0 50 CGAA Sc1nnc(COc2ccccc2)n1-c1ccccc1 4575664 CQOIKLYYYATDDP-UHFFFAOYSA-N 283.356 3.135 0 50 CGAA CCOc1ccccc1CNCc1ccc(C(=O)O)cc1 4657668 CSABSYSXZKTIRF-UHFFFAOYSA-N 285.343 3.073 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2 6699485 ZDLGZEIMPYQVFD-LLVKDONJSA-N 296.326 3.398 0 50 CGAA Cc1c(F)cccc1-c1ccc(CNCc2cc[nH]n2)o1 225421578 VAEFFPJIHNHZRN-UHFFFAOYSA-N 285.322 3.407 0 50 CGAA CC(C)n1cc([C@H](C)N[C@@H]2[C@@H]3CCO[C@H]3C23CCC3)cn1 248714599 KHBKKIATPQCVTG-ARLBYUKCSA-N 289.423 3.072 0 50 CGAA O=C(COc1cccc(Cl)c1)N[C@@H]1C[C@H]2CC[C@H]1C2 106236955 HVHFVNPYMSLVLH-COPLHBTASA-N 279.767 3.024 0 50 CGAA COC(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1 10291203 MAAONTQOTKCEFA-UHFFFAOYSA-N 295.338 3.066 0 50 CGAA CCCNC(=O)c1ccc(-c2ccc(OC)c(OC)c2)o1 67472999 QBXAZJSGRNYGDP-UHFFFAOYSA-N 289.331 3.104 0 50 CGAA CN(Cc1cccnc1)C[C@@H]1CCN(Cc2ccccc2)C1 174396547 NMLDYRJVIMHGHG-IBGZPJMESA-N 295.430 3.036 0 50 CGAA Cc1ccc(-c2cccc(-c3ccn(CCCO)n3)c2)nc1 23542199 GIMIELOKOMTIBF-UHFFFAOYSA-N 293.370 3.303 0 50 CGAA COC(=O)c1ccc(-c2c[nH]c3ccc(C)cc23)nc1 67919873 OQAGVFOFUJEKKP-UHFFFAOYSA-N 266.300 3.325 0 50 CGAA CC[C@H](N[C@@H]1CCCc2ccc(O)cc21)[C@H]1CCCO1 252495259 OORMZNORCHDQOP-GVDBMIGSSA-N 275.392 3.317 0 50 CGAA C[C@H](C(=O)NCC1=CCCCC1)n1cnc2ccccc21 67884207 GFXAIAGWUFKPDV-CYBMUJFWSA-N 283.375 3.214 0 50 CGAA C[C@H](Cc1ccc(F)cc1)NC1C[C@@H]2CCC[C@H](C1)N2C 122052433 MHGJGDFHKDUVLK-TZUVLKIQSA-N 290.426 3.362 0 50 CGAA CCOc1ccccc1NC(=S)Nc1c(C)n[nH]c1C 2800222 GJXXTIGZWQVAAM-UHFFFAOYSA-N 290.392 3.234 0 50 CGAA Fc1cccc([C@H]2CC[C@@H](NCC3=CCCOC3)C2)c1 253427502 BZALKFHLWAVZTN-DOTOQJQBSA-N 275.367 3.398 0 50 CGAA CC(C)(C[C@@H]1CCCN(CC2CCC(=O)CC2)C1)C(=N)O 333113273 SOROTKNLAYMPBL-AWEZNQCLSA-N 294.439 3.409 0 50 CGAA CC[C@@H](SCC(=O)NCCCOC)c1ccccc1 156576571 NHPHOXDNYYVZQP-CQSZACIVSA-N 281.421 3.024 0 50 CGAA CC(C)Nc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1 35323892 YZVCZAGQFKAGQX-UHFFFAOYSA-N 295.795 3.430 0 50 CGAA CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2F)CC1 79030723 YZBZCHWACVCMKP-UHFFFAOYSA-N 295.354 3.044 0 50 CGAA Cc1nc(N2CCC[C@H]2c2cccnc2)sc1C 336409946 LMTIBEVIBARIPV-ZDUSSCGKSA-N 259.378 3.496 0 50 CGAA C[C@@H](c1cccc(F)c1)N1CC[C@@H](CN2CCCC2)C1 246155584 GQJDHYWKCNGXLN-GJZGRUSLSA-N 276.399 3.304 0 50 CGAA CCOC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1 96026370 SRKMITJNJVQFPE-CQSZACIVSA-N 281.783 3.430 0 50 CGAA Cc1ccc2c(c1)SCC(=O)N2C[C@@H]1CCCCO1 95384922 WZTLGWOYLRMMAO-LBPRGKRZSA-N 277.389 3.003 0 50 CGAA Cc1c(C(=O)NC[C@@H]2CCC[C@H](C)O2)oc2ccccc12 618570333 SXLNLARDGVQWDD-AAEUAGOBSA-N 287.359 3.429 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(OC2CCNCC2)cc1 97758750 AEZCCEXZBZGAKP-UHFFFAOYSA-N 292.379 3.164 0 50 CGAA CC(C)c1ncc(CN(C)Cc2cc(C(C)C)on2)cn1 97797719 WARLSJHKRXIXND-UHFFFAOYSA-N 288.395 3.343 0 50 CGAA COC(=O)c1ncoc1-c1ccc(Cl)cc1Cl 97756859 RPPFBULTSUCXGN-UHFFFAOYSA-N 272.087 3.435 0 50 CGAA CN(CCCOc1ccccc1Cl)C[C@H]1CCCOC1 244691600 JFTFLBZSNHDIKP-CQSZACIVSA-N 297.826 3.467 0 50 CGAA CC[C@H]1CN(CC)CCN1C(=O)c1cc(Cl)ccc1C 622651639 NDFJGGLBSCUPJK-AWEZNQCLSA-N 294.826 3.205 0 50 CGAA CN(C)c1ncc(CN2CCC=C(c3ccccc3)C2)s1 342837166 LEIUPDCEYBPYQG-UHFFFAOYSA-N 299.443 3.498 0 50 CGAA CC(C)c1cnc(-c2ncccc2F)nc1Cl 253533964 WRJLZWNMJSKELI-UHFFFAOYSA-N 251.692 3.455 0 50 CGAA Clc1ccc(-c2ccc([C@H]3COCCN3)cc2)cn1 863678832 DPPFINTZGHSAOP-CQSZACIVSA-N 274.751 3.063 0 50 CGAA C/C=C/C[C@H]1CCCN(Cc2ccc(C(=O)O)o2)C1 625971719 WIGPPJFAZOFHEL-JDGPPOGSSA-N 263.337 3.156 0 50 CGAA Cc1c(I)cccc1OC(F)F 238504220 DSFNOBUWIAEDOU-UHFFFAOYSA-N 284.043 3.201 0 50 CGAA Cn1ccc2cc(CN3CCC[C@H](c4cc[nH]n4)C3)ccc21 670457978 VMQICJJLIQHKBC-INIZCTEOSA-N 294.402 3.281 0 50 CGAA O[C@@H]1Cc2ccccc2[C@H]1N[C@@H]1CCc2ccc(F)cc21 269129544 ZINRCRSLWJJRPH-KZNAEPCWSA-N 283.346 3.061 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3cnsc3)cc2)c1C 1875356103 FPJXSEIVUBZMQD-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA C(=C/c1nc(-c2ccncn2)no1)\c1ccc2occc2c1 1875338766 LDTWZZOYWAMJMP-DUXPYHPUSA-N 290.282 3.443 0 50 CGAA Cc1nccc(N2CCO[C@@H](c3ccccc3)CC2)c1F 1875304956 AKRYUHFKOHSZTH-MRXNPFEDSA-N 286.350 3.497 0 50 CGAA Cc1cc(C(=O)Nc2cncc(C(C)C)c2)c(C)[nH]1 888242917 YSLGOFCJPZMQBZ-UHFFFAOYSA-N 257.337 3.402 0 50 CGAA CC[C@@H](CCO)CN[C@@H](C)c1ccc(Cl)nc1Cl 1775997591 IVSJYMRZODHJNT-UWVGGRQHSA-N 291.222 3.448 0 50 CGAA C[C@@]1(Cc2ccccc2)CCCN1C(=O)c1cncc(O)c1 274443360 IMPGTKCFCOGXPP-SFHVURJKSA-N 296.370 3.025 0 50 CGAA CCOc1cccc(COc2ccsc2C(C)=O)n1 170600442 GZVWFFYYCQDTSV-UHFFFAOYSA-N 277.345 3.323 0 50 CGAA CCc1cc(N2CCS[C@@H](c3ccccc3)C2)ncn1 676879301 PRGRYGMIFUISMQ-OAHLLOKOSA-N 285.416 3.334 0 50 CGAA CCc1oc2ccccc2c1CN(C)[C@@H](CC)C(=O)O 191400378 FAHDVELPTVGPRE-ZDUSSCGKSA-N 275.348 3.290 0 50 CGAA Cc1cc(O)nc([C@@H](C)N[C@H](C)c2cc(C)oc2C)n1 192780759 KWAKTZCFLODZMO-GHMZBOCLSA-N 275.352 3.112 0 50 CGAA COc1cc2nc(C=Cc3cocn3)sc2cc1OC 1857532164 ZZQKGNIAWCQJDX-UHFFFAOYSA-N 288.328 3.472 0 50 CGAA Nc1ccc(F)c(C(F)(F)F)c1Br 261507552 JTPACHMIKOCFFN-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA in-vitro CCCC[C@@H]1CN(C(=O)c2ccoc2)C[C@H](C(C)C)O1 1772704990 OBUNYCWFLCHUOY-HUUCEWRRSA-N 279.380 3.335 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)N1CCC[C@H](C)C1 13745225 BUWFBBFXKVQUGD-HOCLYGCPSA-N 275.392 3.411 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)o1 13327038 ZCICYXHJQNHZSM-UHFFFAOYSA-N 298.342 3.076 0 50 CGAA COc1ccc(CCNCc2cccc(F)c2)cc1OC 19720936 UHTURDCFJINENS-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA Nc1c(Br)cc(F)cc1C(F)(F)F 2541328 OTYCOVZULSPPPW-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA in-vitro Cc1cc(C(=O)N2CC[C@](F)(c3ccccc3C)C2)on1 328586652 SOJVBSYRORQEGT-MRXNPFEDSA-N 288.322 3.002 0 50 CGAA CC(C)c1nsc(NCc2nc3cccc(F)c3[nH]2)n1 1655801505 HBRJJWRRLINESP-UHFFFAOYSA-N 291.355 3.289 0 50 CGAA C[C@H]1c2c[nH]nc2CC[C@H]1C(=O)OCC1CC2(CCC2)C1 923228221 TWXBJRFIIXRDRJ-DGCLKSJQSA-N 288.391 3.199 0 50 CGAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC1=CCCCC1 100643047 JRYJZXTVOVTDHW-ZIAGYGMSSA-N 261.365 3.052 0 50 CGAA COc1ccc(NC(=O)COc2cccc(C)c2)cc1 584324 GOSBVBTYUMBWAK-UHFFFAOYSA-N 271.316 3.021 0 50 CGAA COc1cc(C)ccc1OCCNCc1ccccc1 2823598 JMJMLQZRKFKBHS-UHFFFAOYSA-N 271.360 3.172 0 50 CGAA COc1ccc(CN2C[C@@H](C)C[C@H](C)C2)cc1OC 4989377 VPYIBXONAYEZTD-STQMWFEESA-N 263.381 3.182 0 50 CGAA C[C@H](NC[C@@H]1CCCCC1(F)F)[C@@H]1CCCOC1 328598109 KAYAUWIHXLFRAS-XQQFMLRXSA-N 261.356 3.217 0 50 CGAA CN(Cc1noc(C2CCC2)n1)C[C@@H]1CC=CCC1 625316222 YGISOGGTXMSTOC-GFCCVEGCSA-N 261.369 3.125 0 50 CGAA CC1(C)C[C@@H](O)CCN(Cc2cc(F)ccc2Cl)C1 395323872 NTHLHBFDYGWJRA-ZDUSSCGKSA-N 285.790 3.462 0 50 CGAA O=S(=O)(NNc1ccccc1)c1ccc2ccccc2c1 4839518 GGWJSZXKMXETRT-UHFFFAOYSA-N 298.367 3.145 0 50 CGAA Cc1c(NCc2ccccn2)cccc1C(=O)N1CCCC1 125635058 SYZLTJKGVLJVKO-UHFFFAOYSA-N 295.386 3.238 0 50 CGAA O=C(Nc1ccc(Br)cc1)c1cccnc1 29541 ZSPAJDNXLIXHAD-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 102471 VMVYISXIPPYASR-UHFFFAOYSA-N 295.335 3.025 0 50 CGAA CC1(C)C[C@H]([C@@H](CCN)Cc2ccccc2)CCO1 244188 IGPXGEIGHLYILV-JKSUJKDBSA-N 261.409 3.399 0 50 CGAA CC1(C)Cc2ccccc2-c2nnc(-c3cccc(N)c3)n21 343634 CZXIKEARXVNVMU-UHFFFAOYSA-N 290.370 3.486 0 50 CGAA CC(=O)c1cccc(NC(=O)N[C@@H](C)c2ccncc2)c1 610897 NCOIMYFYIPKHKJ-NSHDSACASA-N 283.331 3.167 0 50 CGAA O=C(NCc1cccs1)c1ccc(Cl)s1 1055681 AWOPWZCEYBBZLI-UHFFFAOYSA-N 257.767 3.393 0 50 CGAA O=C1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 3895842 GFULUZWYBKHEKQ-UHFFFAOYSA-N 292.338 3.033 0 50 CGAA biogenic CCCCN(CCCC)C[C@H](O)CNc1ccc(O)cc1 4774842 GQZCOGCDLLCHJG-QGZVFWFLSA-N 294.439 3.067 0 50 CGAA Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1C 6725807 KAGSADJNZLTUEC-UHFFFAOYSA-N 298.342 3.354 0 50 CGAA C[C@@H]1CCc2c(C(=O)N[C@H](C)[C@@H]3CCCO3)csc2C1 6730224 RPKPPALGOYUFLI-GYSYKLTISA-N 293.432 3.170 0 50 CGAA CCOc1ccccc1NC(=O)NCc1ccco1 6731070 VEIJCGBOBLIAKI-UHFFFAOYSA-N 260.293 3.000 0 50 CGAA CCOc1c(C[C@@H]2C(=O)Nc3ccccc32)cccc1OC 101016737 PDXOVKVWSZYTIG-AWEZNQCLSA-N 297.354 3.372 0 50 CGAA Cc1ccnn1CCCN1CCC[C@H](c2ccccc2)C1 20784576 RTTRYYGKIPFJLZ-SFHVURJKSA-N 283.419 3.461 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1CCc1cccs1 250079857 HTPWWJPNKGMWPK-BNOWGMLFSA-N 279.405 3.008 0 50 CGAA C=Cc1cccc(CN(Cc2cnn(C)c2)C2CC2)c1 67641823 UAOMXTHCMFYLHV-UHFFFAOYSA-N 267.376 3.228 0 50 CGAA O=Nc1c(Cl)cc(N2CCOCC2)cc1Cl 4593491 TYIIOLBEZKMHRD-UHFFFAOYSA-N 261.108 3.228 0 50 CGAA CCc1cc(NC(=O)c2ccc3ccccc3c2)n(C)n1 116081250 WZUGKHXFSSSIRZ-UHFFFAOYSA-N 279.343 3.388 0 50 CGAA CCCn1nc(C)c(Cn2cc([C@@H]3CC=CCC3)nn2)c1C 67850531 WOBNQUXIEDGZOM-OAHLLOKOSA-N 299.422 3.373 0 50 CGAA Clc1ccccc1[C@H]1CCN(Cc2ncc[nH]2)C1 65405164 IBDQHMIRDDDAIT-NSHDSACASA-N 261.756 3.053 0 50 CGAA COC(=O)/C(=C/c1ccccc1OC)c1ccccc1 169759 UUSSHPCKCXANHC-NTCAYCPXSA-N 268.312 3.409 0 50 CGAA O=C(Nc1ccsc1C(=O)O)c1ccccc1Cl 3888074 DFOQJQLRPKSGPU-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA CC(C)N(CCN(C)C)C(=O)c1csc2ccccc12 151961764 SQOQBUNGLZKXKS-UHFFFAOYSA-N 290.432 3.314 0 50 CGAA O=C(O)c1ccc(C(F)F)c(Br)c1 39951873 QUYNTKMTYJLIIG-UHFFFAOYSA-N 251.026 3.085 0 50 CGAA COc1cc(F)c(CN(C)Cc2ccc(C)o2)cc1OC 215465294 RBIUXFFFKOPVEA-UHFFFAOYSA-N 293.338 3.376 0 50 CGAA COc1cccc(-c2nnc3ccc4ccccc4n23)c1O 32558279 QMUSTIAFUVSXJN-UHFFFAOYSA-N 291.310 3.264 0 50 CGAA CCc1noc(C)c1CN1CCC[C@]2(CCCCO2)C1 373185265 ZGTMYTSUFJKDFR-MRXNPFEDSA-N 278.396 3.081 0 50 CGAA Cn1ccnc1CN1CCCCC[C@H]1c1ccco1 72163688 FQWYYRSRPFLBOF-ZDUSSCGKSA-N 259.353 3.130 0 50 CGAA CC[C@@H](Nc1cc(C(C)C)nc2ccnn12)c1ccnn1C 72162106 YXQVKNBIFBCAQZ-GFCCVEGCSA-N 298.394 3.149 0 50 CGAA Cc1c(CN2CCCN(C)C[C@H]2C)[nH]c2c(C)cccc12 225400147 FRUMEPCNRJSWLN-CQSZACIVSA-N 285.435 3.311 0 50 CGAA CC(=O)c1ccc(NC(=O)c2nc(C)oc2C)cc1C 292958110 HKKCIVWIFRSYQX-UHFFFAOYSA-N 272.304 3.055 0 50 CGAA Cc1ncc(C(C)C)c(-c2ccc3c(c2)OCCO3)n1 97805748 JQCCSLMKRDPDBX-UHFFFAOYSA-N 270.332 3.347 0 50 CGAA Cc1cccc(-c2ncccc2C(=O)N(C)C)c1C 97619328 DEHASCXINOAGCN-UHFFFAOYSA-N 254.333 3.067 0 50 CGAA C[C@@H]1CC[C@@H]2[C@H](C1)C1=C(OC(C)(C)OC1=O)OC2(C)C 252693879 GOPFHADIDRZFKC-OUAUKWLOSA-N 280.364 3.369 0 50 CGAA biogenic CC(C)C[C@H]1CCN(C(=O)Nc2ccncc2F)C1 184164339 BANMRKPSYIIGRD-LLVKDONJSA-N 265.332 3.121 0 50 CGAA Cc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cs1 825317505 KEONVAMGLRCREX-UHFFFAOYSA-N 287.384 3.196 0 50 CGAA CN(Cc1cc2ccccc2s1)C[C@@H]1CCC(=O)O1 670449511 DYIHZNYARFWDGS-LBPRGKRZSA-N 275.373 3.039 0 50 CGAA O=C(c1ccc(F)c(Br)c1)N1CCCCC1 38537040 KSZCKRNQTNJPGR-UHFFFAOYSA-N 286.144 3.214 0 50 CGAA in-vitro COc1ccccc1CCC(=O)N1C[C@H]2CCC[C@@H]1C2 1565516205 GLJNRRCMKNPCII-DZGCQCFKSA-N 273.376 3.029 0 50 CGAA COCC[C@H](NC(=O)N1C[C@H](C)C[C@@H](C)C1)c1ccco1 272820979 OQMDHQAQSRILEK-MCIONIFRSA-N 294.395 3.045 0 50 CGAA CO[C@H](C)[C@@H](C)Sc1nnc2sc3ccccc3n12 585133012 MMUABQPERYTJOQ-RKDXNWHRSA-N 293.417 3.460 0 50 CGAA Cc1ccccc1C1(C(=O)OC[C@@H]2CCCCO2)CC1 170620330 AZDJWXMYAILTFF-AWEZNQCLSA-N 274.360 3.139 0 50 CGAA COC(=O)c1c(F)cc(Br)cc1Cl 91693000 MDFGLYHZCDEBLE-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA in-vitro CC(=O)c1ccc(OCc2cccc3c2CCNC3)cc1F 663380758 WUZNJOIYATZBGY-UHFFFAOYSA-N 299.345 3.253 0 50 CGAA CCN(C[C@H]1CCCCO1)c1ncnc2sccc12 1529093940 BRKROCVZMILGQO-LLVKDONJSA-N 277.393 3.087 0 50 CGAA C[C@H](NCc1cnc(C(C)(C)C)s1)c1cn[nH]c1 229883608 ZRWQGNRXPYBDNL-VIFPVBQESA-N 264.398 3.015 0 50 CGAA O=Cc1scc(Br)c1Br 8855250 QCCFUWPEUHXQMH-UHFFFAOYSA-N 269.945 3.086 0 50 CGAA in-vitro CCOc1cccc(C(=O)NCCc2ccccc2OC)c1 13327951 QDUPEIMKORJMQY-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA CCOc1cccc(/C=C2/SC(=S)N=C2O)c1 2536789 ILTPDFXVEVRXRT-JXMROGBWSA-N 265.359 3.414 0 50 CGAA Cn1cc(CCn2ccnc2-c2cccc3cc[nH]c23)cn1 1857682408 PCMISYSWRYYZBW-UHFFFAOYSA-N 291.358 3.008 0 50 CGAA Clc1c(Br)cncc1Br 330758 XNXHPEUZNXWWCH-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro CC(C)(C)c1cc(Br)cc(C(=O)O)c1 14982867 JWIWYJFPAQCUGT-UHFFFAOYSA-N 257.127 3.445 0 50 CGAA in-vitro Cc1cc(C(=O)N2CC[C@H](C(=O)O)c3ccccc32)oc1C 669434801 YSHISWINDHZELR-ZDUSSCGKSA-N 299.326 3.115 0 50 CGAA CC(C)c1ccc(-c2nc(-c3ccn(C)n3)no2)cc1 904870955 LSNSBHLSOOYFAE-UHFFFAOYSA-N 268.320 3.261 0 50 CGAA C1CCC(CN2CCC[C@@H](N3CCCC3)C2)CC1 20906897 QTVQBXQKRJVCNJ-MRXNPFEDSA-N 250.430 3.127 0 50 CGAA CCCCN(CCO)Cc1cccc2ccccc12 44124464 FQIHHCDRZXQVKC-UHFFFAOYSA-N 257.377 3.434 0 50 CGAA C[C@H]1C[C@H](Nc2cnn(C(C)(C)C)c2)C[C@@H](C)O1 648502562 MSZSGAPJCJDYJK-ZSBIGDGJSA-N 251.374 3.006 0 50 CGAA S=c1ncn2c3c1nc(-c1ccc(Cl)cc1)n3CC2 2050025196 YTEQBHPBIBEBRK-UHFFFAOYSA-N 288.763 3.296 0 50 CGAA Cc1cc(O)ncc1-c1cc(F)c2ccnc(O)c2c1 2325822642 GBSSUXJZSNBZJI-UHFFFAOYSA-N 270.263 3.156 0 50 CGAA CC(=O)c1cccc(NC(=O)COc2ccccc2C)c1 48114 TUHAJFGLYGWUBF-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA CCOc1ccccc1C(=O)Nc1cc(C)ccn1 259019 KLTGOXJVQCTABN-UHFFFAOYSA-N 256.305 3.041 0 50 CGAA O=C(CSCc1ccccc1)Nc1nccs1 260991 MHJHNPCRJRMCLI-UHFFFAOYSA-N 264.375 3.015 0 50 CGAA COc1cc(SC)ccc1C(=O)NC1CCCCC1 373059 VMDUCNBKYMGHMB-UHFFFAOYSA-N 279.405 3.480 0 50 CGAA Fc1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1 383158 JBTIVWAPMCTTJX-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccccc1 529035 ZELNPBRKJKVVEN-UHFFFAOYSA-N 295.367 3.432 0 50 CGAA COC(=O)c1occc1/C=C/c1ccc(OC)c(OC)c1 2532362 PMMVZNPDKNWTPM-GQCTYLIASA-N 288.299 3.254 0 50 CGAA COc1ccc(-c2nn(-c3ccc(C)cc3)cc2CO)cc1 2541913 DLEIUQUGCGOWMV-UHFFFAOYSA-N 294.354 3.349 0 50 CGAA Cc1ccc2c(CC(=O)O)c(Br)oc2c1 4228135 YOEDBCJITYUYTB-UHFFFAOYSA-N 269.094 3.131 0 50 CGAA Cc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)cc1C 4834245 ZMSSXDRNWULHRN-KRWDZBQOSA-N 291.435 3.308 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1 6396593 YOSDVZKRBUDRBP-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA COc1ccccc1OC(=O)c1cc2ccccc2oc1=O 6745089 RLQGSNDTJGIFOD-UHFFFAOYSA-N 296.278 3.021 0 50 CGAA CCCN(Cc1ccc(OC)cc1)C(=O)C(=O)CC(C)C 55371178 CPZUWHWDHFXUCP-UHFFFAOYSA-N 291.391 3.049 0 50 CGAA CC1(C)C[C@H](c2noc(-c3ccc(O)cc3F)n2)CCO1 351196000 UJDGQHMMFDBPMK-SECBINFHSA-N 292.310 3.254 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 103477187 XENJIMNXQLZSMD-OWTLIXCDSA-N 293.794 3.412 0 50 CGAA CC(=O)c1cccc(NCn2cnc3ccccc32)c1 22205671 JXYJVLFXXBDDQY-UHFFFAOYSA-N 265.316 3.309 0 50 CGAA c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1 20653032 YHRIJSVQQZOONY-UHFFFAOYSA-N 297.398 3.455 0 50 CGAA CC(C)=CCN1CCN(C/C=C/c2ccccc2)CC1 22455615 SMXXOCRPBNSBCS-RMKNXTFCSA-N 270.420 3.284 0 50 CGAA O=C1C[C@H](c2ccccc2)c2cnn(-c3ccccc3)c2N1 65331099 AOMKCUJCWNNMIO-OAHLLOKOSA-N 289.338 3.346 0 50 CGAA C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1 57503 MDKGKXOCJGEUJW-VIFPVBQESA-N 260.314 3.167 0 50 CGAA biogenic,world C[C@@H](O)[C@@H](C)SCc1ccc(OC(F)F)cc1 172953037 XBCSNRQVZZQBKR-RKDXNWHRSA-N 262.321 3.291 0 50 CGAA COc1ccc(CN(C)[C@@H](C)c2nc(C)sc2C)cn1 215508351 GDOOCWIVGLMFAW-JTQLQIEISA-N 291.420 3.357 0 50 CGAA CC(C)C[S@@](=O)c1ccc(Br)cc1 74937762 MFIPWMVLNBEELT-ZDUSSCGKSA-N 261.184 3.213 0 50 CGAA CC(C)(C)Sc1ccc(NC(=O)[C@@H]2CSCN2)cc1 157868215 SIVCYAWESQJXFG-LBPRGKRZSA-N 296.461 3.178 0 50 CGAA CCN1CC[C@H]([C@@](CC)(OC(C)=O)c2ccccc2)C1 71772241 WRNWVPCVFAXKQV-IRXDYDNUSA-N 275.392 3.197 0 50 CGAA Cc1cc(-c2nc([C@@H]3CCO[C@H]3C(C)(C)C)no2)ns1 333650883 YYHJJBOOBZGXIM-MWLCHTKSSA-N 293.392 3.420 0 50 CGAA CC(C)c1ccc(-n2cc(CN3CCC3)cn2)cc1 215902612 DIORNZRUPXACHV-UHFFFAOYSA-N 255.365 3.201 0 50 CGAA Cc1c(N[C@@H](C)c2ccsc2)cnn1[C@@H]1CCOC1 453323577 AYBIRCACUOARIL-GXFFZTMASA-N 277.393 3.388 0 50 CGAA Nc1ccccc1NC(=O)[C@@H]1C[C@@]12CCc1ccccc12 178375063 CHEPSBKTQSFZRL-KBXCAEBGSA-N 278.355 3.111 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1ccc(F)cn1)C2 95386667 VRAPADGILCZZRU-LLVKDONJSA-N 273.307 3.023 0 50 CGAA CC(C)=CC[C@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1 91459249 MYSVASAHBUINFV-MRXNPFEDSA-N 292.379 3.006 0 50 CGAA CC[C@@H]1C=CCN1C(=O)Nc1cc(F)ccc1OC 96147989 BFKUXUPNHVPMFM-LLVKDONJSA-N 264.300 3.017 0 50 CGAA O=C(Nc1cccc(F)c1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 245344077 XHDYNCIABNEPHO-NUZBWSBOSA-N 260.312 3.088 0 50 CGAA C=CC(=O)Nc1ccc(COc2ccccc2)cc1 1335866691 KJMOJCPVGQMSKB-UHFFFAOYSA-N 253.301 3.390 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc2cc(C(=O)O)cnc2c1 91692893 INTZBPPTMKHWHS-UHFFFAOYSA-N 288.303 3.280 0 50 CGAA in-vitro CO[C@@H](C)[C@H](C)NCc1cnc(C2CCCC2)s1 170087960 WBGSIYVUSORURM-QWRGUYRKSA-N 268.426 3.314 0 50 CGAA COc1ccc(N[C@@H](C)c2ccc(NC(C)=O)cc2)cn1 170604067 NNYUQZKYMWDDNB-NSHDSACASA-N 285.347 3.222 0 50 CGAA CC[C@H](C(=O)O)N1C[C@H](c2ccccc2C)C[C@@H]1C 191421408 KNSMBIIDJQEXBT-GZBFAFLISA-N 261.365 3.036 0 50 CGAA CN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O 72115921 GTRNCAUWVKPZCA-STQMWFEESA-N 282.771 3.107 0 50 CGAA C[C@H]1C[C@H]1CC(=O)NCCc1cccc(Cl)c1 685568371 XNJUBTXNOVQMKO-JQWIXIFHSA-N 251.757 3.045 0 50 CGAA CCCn1nc(C)c(NC(=O)c2cc(Cl)cn2C)c1C 1529159695 XROIJOADEDCXOO-UHFFFAOYSA-N 294.786 3.154 0 50 CGAA O=C(NCCC1CCC1)Nc1cncc(Cl)c1 932117153 QEPKTEXCNIOVAA-UHFFFAOYSA-N 253.733 3.047 0 50 CGAA Cc1ccc(-c2ccc(O)c(OC(F)(F)F)c2)c(N)n1 1772706806 USZWGUZMEMPDER-UHFFFAOYSA-N 284.237 3.243 0 50 CGAA Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12 5006534 HYKNYFJFLPXZRE-UHFFFAOYSA-N 289.810 3.339 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2ccccc2)C1 12648262 IJLXSEZUQISPRL-HNNXBMFYSA-N 290.407 3.176 0 50 CGAA CCSc1ccccc1C(=O)N1C[C@H](C)O[C@H](C)C1 17858365 WCPWTYATQNLDEC-TXEJJXNPSA-N 279.405 3.048 0 50 CGAA CN(C)C1CCN(c2ccc(F)cc2C(F)(F)F)CC1 169725637 GLVVDRUARJWCFC-UHFFFAOYSA-N 290.304 3.375 0 50 CGAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(Cl)o1 1857677228 SFJMXYFZALEXCV-SUHUHFCYSA-N 269.772 3.058 0 50 CGAA Cc1cc(C)n(C(=O)COc2ccc3ccccc3c2)n1 2674670 NPYSNWFTWQCNPH-UHFFFAOYSA-N 280.327 3.372 0 50 CGAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1N 91307 GOQSMGNEJVWZIG-UHFFFAOYSA-N 261.346 3.482 0 50 CGAA in-vitro C[C@H](CCO)N(Cc1ccccc1)Cc1ccccc1 32254340 FPUVNQMAVOHHKI-MRXNPFEDSA-N 269.388 3.460 0 50 CGAA O=C(Nc1ccc2nsnc2c1)c1cccs1 52963 WRJZGOHIGJSGJG-UHFFFAOYSA-N 261.331 3.005 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)cc1 119683 ACZCCNWVCRQVLB-KGLIPLIRSA-N 299.370 3.340 0 50 CGAA O=C(CCN1CCCCCC1)Nc1ccc(F)cc1 176617 HZIXCVKEQANGLW-UHFFFAOYSA-N 264.344 3.030 0 50 CGAA COc1ccccc1NC(=O)CSc1ccccc1 443223 AOCFZGDOLBPUGN-UHFFFAOYSA-N 273.357 3.426 0 50 CGAA O=C(CSc1ccc(Cl)cc1)N1CCCCC1 443514 XMSACVPMPDDBEJ-UHFFFAOYSA-N 269.797 3.445 0 50 CGAA O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCCC2 618936 UOWAAUYECCFQAN-UHFFFAOYSA-N 296.326 3.367 0 50 CGAA OC1([C@@](O)(c2ccccc2)c2ccccn2)CCCCC1 758225 ONRAQMIBWVGREH-GOSISDBHSA-N 283.371 3.013 0 50 CGAA O=C(c1ccccc1)c1cccc(NC(=O)C2CC2)c1 1164931 DQHOVKAXHYLPLV-UHFFFAOYSA-N 265.312 3.266 0 50 CGAA O=C(Nc1cccnc1)c1cc(-c2cccs2)on1 2497884 WVJJNHDCGJHYKH-UHFFFAOYSA-N 271.301 3.050 0 50 CGAA Cc1ccc2cccnc2c1OCc1ccc2c(n1)NCC2 2356146533 KBUKSWHQVNZMLX-UHFFFAOYSA-N 291.354 3.485 0 50 CGAA CC(C)(C)c1nnc2sc(CCc3ccccc3)nn12 4487549 NIOCPKSSKCWPAO-UHFFFAOYSA-N 286.404 3.269 0 50 CGAA C[C@@H]1CCCN(CCCCOc2ccccc2C=O)C1 4841762 PACFARMCUDIMMP-OAHLLOKOSA-N 275.392 3.390 0 50 CGAA CCc1cc(C(=O)Nc2ccc3[nH]ncc3c2)cs1 6700501 HVXHVIHROFWQGL-UHFFFAOYSA-N 271.345 3.439 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)NCc1ccccc1C 8041672 UFRMNVNMRVLRRN-AWEZNQCLSA-N 299.370 3.087 0 50 CGAA Nc1ccc2oc(-c3ccc(F)cc3)cc(=O)c2c1 8793769 ZQXIFKFLRXIWDN-UHFFFAOYSA-N 255.248 3.181 0 50 CGAA biogenic O=c1cc(O)c2ccccc2n1Cc1ccccc1Cl 100159078 JXFFFGNKDCMVJT-UHFFFAOYSA-N 285.730 3.409 0 50 CGAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccccc1Cl 100577126 SGMFRKALINKSBX-UWVGGRQHSA-N 263.724 3.020 0 50 CGAA COCCc1noc([C@@H](C)Nc2c(C)cccc2C)n1 20782871 PZQUXWFDWAPYOK-GFCCVEGCSA-N 275.352 3.048 0 50 CGAA CSc1cccc(CN(C)Cc2[nH]cnc2C)c1 65399345 HIWLTWOFRCVCNZ-UHFFFAOYSA-N 261.394 3.072 0 50 CGAA CCc1sc(CNC)nc1-c1ccc(NC(C)=O)cc1 434658197 AWSREXMYYPLOGY-UHFFFAOYSA-N 289.404 3.050 0 50 CGAA Cc1ccccc1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 374769 OVAYVWRNHTVUGD-LBPRGKRZSA-N 283.327 3.215 0 50 CGAA CC(C)(C)c1nc(O)cc(/C=C/c2cccnc2)n1 253421221 SEIPZDCEZIPFIN-VOTSOKGWSA-N 255.321 3.045 0 50 CGAA CC(C)Cc1nc(-c2cccc([C@H](C)N(C)C)c2)n[nH]1 65535574 ATBGMVUVBIGBQA-LBPRGKRZSA-N 272.396 3.293 0 50 CGAA c1cc(C2CCCC2)sc1CN1C[C@@H]2CNC[C@@H]2C1 215324482 BQNQDHMJPILCHG-OKILXGFUSA-N 276.449 3.057 0 50 CGAA Nc1nc2c(s1)[C@@H](c1ccccc1-c1ccco1)NCC2 71762950 PHXZWYPQTLHYNW-CQSZACIVSA-N 297.383 3.220 0 50 CGAA Clc1ccc([C@@H]2CCCN(Cc3cnc[nH]3)C2)cc1 216037929 HMGOJZUQZHJDJB-CYBMUJFWSA-N 275.783 3.443 0 50 CGAA COc1ccc2c(c1)CCN2C(=O)c1ccccc1C(C)=O 174375779 JLNKVBHEQGMWKX-UHFFFAOYSA-N 295.338 3.101 0 50 CGAA c1cc(-c2ncnc3sccc23)c2cc[nH]c2n1 72453457 WLVGJSPRKYHMPH-UHFFFAOYSA-N 252.302 3.235 0 50 CGAA CCCCOc1cccc(-c2cnn(C)c2C(C)=O)c1 426653001 RTRPRFKLROBVMO-UHFFFAOYSA-N 272.348 3.469 0 50 CGAA O=C(Cc1ccccc1F)N1CCC(C2CCC2)CC1 617775585 MLKQPCPCLUXTHM-UHFFFAOYSA-N 275.367 3.407 0 50 CGAA CC(C)Nc1cc(-c2ccccc2CN(C)C)ncn1 97696201 CQHHHXCXXAVQGU-UHFFFAOYSA-N 270.380 3.026 0 50 CGAA CCC[C@@H]1CN(Cc2ccnc3ccccc23)C[C@H]1C(=O)O 92061951 LXWBFEGELUWQHV-CZUORRHYSA-N 298.386 3.168 0 50 CGAA CC(C)c1noc(CCN[C@H](C)c2cccc(F)c2F)n1 183294857 KQHLJTHAPWAVIX-SNVBAGLBSA-N 295.333 3.365 0 50 CGAA Cc1cnc(CN(C)[C@@H](c2ccccn2)C2CC2)c(C)c1O 253536091 IDDOLIGBZNAPDA-QGZVFWFLSA-N 297.402 3.382 0 50 CGAA O=C(N[C@H]1CCc2ccccc21)C1(N2CCCC2)CCCC1 827661371 VHUXTDLHDXQFPL-KRWDZBQOSA-N 298.430 3.199 0 50 CGAA Cc1c(CN(C)C[C@@H]2CCOC2)[nH]c2ccc(F)cc12 823701063 CWPHPTHXSHQLHP-LBPRGKRZSA-N 276.355 3.084 0 50 CGAA CCCc1ccc(CN2CCC(Cn3ccnc3)CC2)o1 670450513 CJQROHCIBAVGEU-UHFFFAOYSA-N 287.407 3.341 0 50 CGAA CC(C)[C@H]1CCCN(C(=O)c2cccc3c2CCC3=O)C1 670452004 ZTZHKPKUCRFWMB-ZDUSSCGKSA-N 285.387 3.324 0 50 CGAA CCN(Cc1ccc2ccn(CC)c2c1)[C@H](C)CCO 952869130 XOGPLAKFOHULEO-CQSZACIVSA-N 274.408 3.254 0 50 CGAA CC[C@@H]1C=CCN1Cc1cc2c(cc1OC)OCCCO2 952980837 RMKJPZHVWZJJLJ-CQSZACIVSA-N 289.375 3.007 0 50 CGAA Cc1cccc(C)c1OC[C@H](NCCC(=O)O)C(C)(C)C 1594401623 WMCCGPBDIFAFMW-AWEZNQCLSA-N 293.407 3.161 0 50 CGAA COc1ccc(C)cc1[C@H](C)Nc1ccc2c(c1)C(=O)NC2 170592638 VMEBQQDXOTUYGO-LBPRGKRZSA-N 296.370 3.420 0 50 CGAA CC[C@@H](NCCc1ccnn1CC)c1ccc(F)cc1F 170616895 IODUMXKUMQPJMU-MRXNPFEDSA-N 293.361 3.465 0 50 CGAA COc1cc(NC2CCOCC2)cc(OC)c1C(C)C 408513902 SACXIQXSJZEDCO-UHFFFAOYSA-N 279.380 3.418 0 50 CGAA Cc1ccnc(NC(=O)C2(Cc3ccccc3)CCC2)n1 194681489 OUFNUNGGYPGMCW-UHFFFAOYSA-N 281.359 3.137 0 50 CGAA Cc1ccc(-c2cncc(OCCO)c2)cc1C(F)(F)F 665222057 QOQNXVYRVJSAKZ-UHFFFAOYSA-N 297.276 3.447 0 50 CGAA COc1cccc2c(N3CCC[C@@H]4C[C@H]43)ccnc12 672322496 BNVKIJKGDJPENU-BXUZGUMPSA-N 254.333 3.232 0 50 CGAA Cc1cc(C)cc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)c1 5578630 ZGBITCLDOGNTLC-WMZOPIPTSA-N 299.414 3.394 0 50 CGAA C[C@H](NS(=O)(=O)Cc1ccccc1F)c1ccccc1 12383901 UHYWEIVURHDDHX-LBPRGKRZSA-N 293.363 3.006 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccco2)cc1 15836370 VHPYWJNFFZXPBA-CQSZACIVSA-N 291.372 3.114 0 50 CGAA O=Cc1ccc(N2CCC(F)(F)C2)c(Br)c1 169725283 BLDKGZRHJJIRNS-UHFFFAOYSA-N 290.107 3.107 0 50 CGAA FC1(F)CCCN(c2ccc(Br)cn2)C1 169725479 AXKSPXSQLBUGJC-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA O=C(O)c1ccc(CN2CCC[C@H]2c2ccc(O)cc2)cc1 653363762 AMZHBSHUKDHUTK-KRWDZBQOSA-N 297.354 3.428 0 50 CGAA C[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C 34464117 ZPDZNQZBTLCTDV-AWEZNQCLSA-N 290.407 3.128 0 50 CGAA in-vitro Cc1nc2cc(-c3nc[nH]c4nccc3-4)ccc2s1 1243935157 RCGGZBIQDRPIDT-UHFFFAOYSA-N 266.329 3.495 0 50 CGAA CCc1ccc(CN[C@@H](C)c2c(C)nn(C)c2C)cc1 222052735 DWYCIHQFZYDWAR-LBPRGKRZSA-N 271.408 3.450 0 50 CGAA Cc1cccc2c1N(Cc1ccccc1Cl)C(=O)C2=O 2861473 HOQKCOKRABSUPV-UHFFFAOYSA-N 285.730 3.378 0 50 CGAA CNc1cc(C)nc(-c2ccccc2OC(C)C)n1 67934455 SMOPJIHYSZGSBM-UHFFFAOYSA-N 257.337 3.281 0 50 CGAA C[C@H]1CC(C2(N)CC2)C[C@H](C)N1Cc1ccccc1 306559699 AQGVVQWXYQDATE-KBPBESRZSA-N 258.409 3.167 0 50 CGAA C[C@H]1C[C@H](C)CN(CCCOc2ccc(C=O)cc2)C1 4841556 SGHHQUAIGUKENJ-GJZGRUSLSA-N 275.392 3.246 0 50 CGAA O=C(O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 196820 HSXZNNQNKDOXGY-UHFFFAOYSA-N 295.644 3.162 0 50 CGAA Nc1ccc(Cl)c(NC(=O)CC(=O)c2ccccc2)c1 270825 YEULAWUPAIBCLP-UHFFFAOYSA-N 288.734 3.134 0 50 CGAA Cc1c(C)c2ccc(OC(=O)c3ccco3)cc2oc1=O 317561 BYBXVBYRIIJZOX-UHFFFAOYSA-N 284.267 3.222 0 50 CGAA biogenic COc1ccccc1NC(=O)N(C)c1ccccc1 396764 PCVFYSYUVPQQFL-UHFFFAOYSA-N 256.305 3.364 0 50 CGAA COC(=O)c1sccc1NC(=O)c1ccc(C)s1 1002456 YXQVGFLABKSHEG-UHFFFAOYSA-N 281.358 3.157 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)c1 1462698 GBBKLVNISBEAMH-IXDOHACOSA-N 291.435 3.306 0 50 CGAA CC[C@H](C)c1ccccc1OCCNCCCOC 3000415 GLCZIEZHMVRAQF-AWEZNQCLSA-N 265.397 3.205 0 50 CGAA COc1ccccc1[C@]1(CC(=O)O)CCO[C@H](C(C)C)C1 4043759 GONYBSKYFKDISY-DOTOQJQBSA-N 292.375 3.243 0 50 CGAA biogenic Cc1nc2ccc(OCc3ccc4c(n3)NCC4)cc2o1 2356163139 ZFTZLDSBMLYBQB-UHFFFAOYSA-N 281.315 3.078 0 50 CGAA O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1F 6726690 FBJIOGOXHPDBIJ-UHFFFAOYSA-N 292.241 3.307 0 50 CGAA COc1ccc2c(-c3ccccc3)cc(=O)[nH]c2c1 8686060 SASFZIYJZPZALO-UHFFFAOYSA-N 251.285 3.204 0 50 CGAA COc1ccc(-c2ccc(OC)c3nc(C)ccc23)nn1 65372865 KWGCKJTUPDFPMK-UHFFFAOYSA-N 281.315 3.017 0 50 CGAA CCC(CC)N[C@H]1CCCN(C(=O)c2cccs2)C1 65370551 JLNKKRUFPWXZNP-ZDUSSCGKSA-N 280.437 3.131 0 50 CGAA COCc1ccc(CN2CCC[C@H]2c2cccnc2)o1 348889091 BXDVOARXRSURKW-INIZCTEOSA-N 272.348 3.158 0 50 CGAA Brc1ccc2ncn(C3CCOCC3)c2c1 64034125 FFOAWGHMBUULGH-UHFFFAOYSA-N 281.153 3.150 0 50 CGAA CCN(C)C(=O)Nc1cc(F)ccc1OCC1CC1 252493079 MYTRQYMZZBXXHJ-UHFFFAOYSA-N 266.316 3.098 0 50 CGAA CC(=O)c1cccc(NC(=O)N2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1 252672366 QACNFHBBKNAGHE-SDADXPQNSA-N 284.359 3.151 0 50 CGAA O=c1ccoc2c(Br)cc(Cl)cc12 57957 NDLLKGKHHLXJDU-UHFFFAOYSA-N 259.486 3.209 0 50 CGAA biogenic Cc1ccc(-c2cnc(N)c(C)c2)c(-n2cccn2)c1 65387496 VRMXAXDTQWFKJJ-UHFFFAOYSA-N 264.332 3.133 0 50 CGAA Cc1ccc(C)n1-c1sccc1-c1cc(N)[nH]n1 4002667 MLOJQQYODKWQFP-UHFFFAOYSA-N 258.350 3.128 0 50 CGAA CCCCNC(=S)NC12CC3CC(CC(C3)C1)C2 4948862 QELMUQMSRINREB-UHFFFAOYSA-N 266.454 3.219 0 50 CGAA biogenic O=C1O[C@]2(CCC[C@@]23CCCS3)O[C@@H]1c1ccccc1 33804247 UIRCCJJJUIYHGC-BMFZPTHFSA-N 290.384 3.447 0 50 CGAA CSC1(C(=O)N[C@H]2CC[C@@H](c3ccc(F)cc3)C2)CC1 253419797 CVIVQMGQEWMUBJ-OCCSQVGLSA-N 293.407 3.474 0 50 CGAA Cc1ccc(C)c(NC(=O)N(C)[C@H]2CCN(C)C[C@@H]2C)c1 128409125 KPKROXMTAUIFNU-HOCLYGCPSA-N 289.423 3.107 0 50 CGAA O=C(O)CCN1Cc2ccccc2[C@H](c2ccccc2)C1 238165865 UABKVQLHBNNDSY-KRWDZBQOSA-N 281.355 3.109 0 50 CGAA COCCn1ccnc1CN(C)[C@H]1CCCc2ccccc21 216404408 ZAUSGDQIFCHDPR-KRWDZBQOSA-N 299.418 3.039 0 50 CGAA CNc1nc(NCc2ccc(OC)cc2)nc2ccccc12 41146811 YIGLCCJCWVPZKB-UHFFFAOYSA-N 294.358 3.292 0 50 CGAA CCSCCC(=O)N[C@@H](C)c1nc(C)sc1C 223302623 VRHBURMPIZEOOL-QMMMGPOBSA-N 272.439 3.080 0 50 CGAA COCCC[C@@H]1CCCN(C(=O)c2cc(F)ccc2C)C1 82091426 HYVDSAZSEDUGLH-AWEZNQCLSA-N 293.382 3.413 0 50 CGAA COC(=O)c1ccc(-c2ccc(C=O)cc2)cc1F 97757023 FEKLGUJMTMLIJO-UHFFFAOYSA-N 258.248 3.092 0 50 CGAA Cc1nccn1C[C@@H]1CCCN1Cc1c(F)cccc1F 180132677 CJEPKQFJIUNRJP-ZDUSSCGKSA-N 291.345 3.134 0 50 CGAA COC(=O)c1ccccc1-c1cccc(C(C)=O)c1 97756924 SXMFPXLCGAYGLK-UHFFFAOYSA-N 254.285 3.343 0 50 CGAA CO[C@@H]1CC[C@@H]2OCCN(Cc3ccccc3Cl)[C@H]2C1 246888380 RGEDIYCIMRUDAF-KBMXLJTQSA-N 295.810 3.108 0 50 CGAA Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(N)=O 255187463 DRGNFKZWQYUWKH-UHFFFAOYSA-N 269.222 3.373 0 50 CGAA Cc1ccc(Cn2c[n+](Cc3ccc(Cl)cc3)cn2)cc1 252501072 UCEBZPMEIHNMQQ-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA CN(CCCc1ccco1)Cc1nnc(-c2ccccc2)o1 670438666 SYXQSOPIUONATN-UHFFFAOYSA-N 297.358 3.394 0 50 CGAA C[C@H](Oc1ccc(Cl)nc1)c1nc(C(F)F)no1 1875310210 ISHQQAQGKNCACD-YFKPBYRVSA-N 275.642 3.196 0 50 CGAA c1ccc(C[N@@]2C[C@H]2COc2ccc3c(c2)COCC3)cc1 1875379843 YCZNOHWUKRDLCW-ICSRJNTNSA-N 295.382 3.023 0 50 CGAA CC[C@@H](C)N(C=O)Cc1cccc(OCc2ccccn2)c1 1875324955 DXZKRTJEXFSZLM-OAHLLOKOSA-N 298.386 3.418 0 50 CGAA C[C@H]1[C@H](C)CCCN1C(=O)Cc1nc(C2CC2)cs1 952883554 PDTLZQNQVYWAKT-MNOVXSKESA-N 278.421 3.210 0 50 CGAA CC[C@@H]1CC[C@H](C(=O)O)N1Cc1cc(Cl)ccc1F 1875283657 ZCFNQFKVJBCFTH-DGCLKSJQSA-N 285.746 3.307 0 50 CGAA COCC1(N(C)C(=O)[C@H](C)Sc2ccc(C)cc2)CC1 952980294 JYOSHXXIIRDEDU-ZDUSSCGKSA-N 293.432 3.113 0 50 CGAA Cc1cc(C(=O)Nc2ccc3nc([C@H](C)O)[nH]c3c2)c(C)o1 952965474 FNQDGJAULOVFQH-VIFPVBQESA-N 299.330 3.078 0 50 CGAA CC(C)=CCN1CCC(NC(=O)CC2CCCC2)CC1 170953199 QBEXKIBCVQWUKD-UHFFFAOYSA-N 278.440 3.114 0 50 CGAA C[C@@H]1C[C@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1 281698383 SOSFAGSMJRHMOJ-BXUZGUMPSA-N 282.815 3.381 0 50 CGAA CCSCCN(C)[C@H](c1ccccc1)c1ncc[nH]1 585116803 JEDRXJHPLBZLBZ-CQSZACIVSA-N 275.421 3.184 0 50 CGAA CC[C@@H]1OCC[C@H]1NC(=O)c1coc2c(C)cccc12 565946600 YJZPHWCUWZUUFD-KGLIPLIRSA-N 273.332 3.039 0 50 CGAA CC(C)(C)n1nnc(COc2cccc3ccccc23)n1 655660299 STBOAIILYPONAT-UHFFFAOYSA-N 282.347 3.160 0 50 CGAA CNC(=O)[C@H]1CCCCN1Cc1csc2ccccc12 97547877 NXCBUGPZZDXYDN-CQSZACIVSA-N 288.416 3.002 0 50 CGAA CCCCCc1c(C)nc(N2C[C@@H](C)C[C@@H](C)C2)[nH]c1=O 12406220 HOYPJGAKAMQEDI-BETUJISGSA-N 291.439 3.293 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1 16602328 VAFOYSYUACMFMX-CYBMUJFWSA-N 297.354 3.257 0 50 CGAA Cc1cc(F)ccc1NC(=O)c1cc(-c2ccc[nH]2)n[nH]1 169773398 DRDQMXCDEDNIPL-UHFFFAOYSA-N 284.294 3.105 0 50 CGAA CC(C)Cc1cc(C(=O)N2Cc3ccccc3[C@H]2C)n[nH]1 1857526990 ADPYXPHWGGYBKR-GFCCVEGCSA-N 283.375 3.325 0 50 CGAA COc1cc(CNCc2cccc(NC(C)=O)c2)ccc1C 252488902 JBJYZIJVKWSEHI-UHFFFAOYSA-N 298.386 3.252 0 50 CGAA C[C@H](NC(=O)c1cc2c(s1)CCCCC2)c1cn[nH]c1 229967429 JESRQZXEUUMEFP-JTQLQIEISA-N 289.404 3.231 0 50 CGAA COc1cccc([C@H](C)NC(=O)NC2CCCCC2)c1 6740996 SVQCFVVKMDLSDG-LBPRGKRZSA-N 276.380 3.388 0 50 CGAA COc1ccc(NC(=O)c2ccoc2)cc1Cl 9514792 GPOFQZVBCPYBTC-UHFFFAOYSA-N 251.669 3.194 0 50 CGAA CN(C)c1cccc(OC[C@@H](O)c2cccc(F)c2)c1 153992896 GHCGKTPUVVPYMN-MRXNPFEDSA-N 275.323 3.004 0 50 CGAA O=C(Nc1ccc2c(c1)CCC2)N[C@H]1CC[C@@H]2CC[C@@H]21 2325843205 YSQYCBCNELNNPG-RCBQFDQVSA-N 270.376 3.485 0 50 CGAA Cc1ccc(C[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1 281411 QBEFMFXSGXRVKL-KRWDZBQOSA-N 293.366 3.113 0 50 CGAA Cc1nc2ccccc2n1C(=O)c1ccc(F)cc1 283127 PNLSVGGHXYBQRN-UHFFFAOYSA-N 254.264 3.172 0 50 CGAA CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1 298238 HHUZEOHYKCAAOZ-UHFFFAOYSA-N 275.377 3.114 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)NCc2ccccc2)c(C)c1 364881 HZLBYBMKUGBNFP-HNNXBMFYSA-N 283.371 3.387 0 50 CGAA Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl 380224 RWMZMBRALVLRRL-UHFFFAOYSA-N 295.791 3.127 0 50 CGAA CCc1cc(C(=O)Cc2ccccc2C)c(O)cc1O 389056 FLFCYPFBWBZDOD-UHFFFAOYSA-N 270.328 3.394 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 401497 ZEURMJNVUKYIFB-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA O=C(CCNc1ccc2c(c1)OCO2)c1ccc(F)cc1 2522046 MWGZEVYWACMQSK-UHFFFAOYSA-N 287.290 3.239 0 50 CGAA CSc1cccc(CN(C)Cc2cccc3ncnn23)c1 2356151995 LJGIVMGTWDQURV-UHFFFAOYSA-N 298.415 3.083 0 50 CGAA CCC[C@@H](C)S(=O)(=O)Nc1ccc(CC)cc1 225698251 GLYZAZNWXAOYCG-LLVKDONJSA-N 255.383 3.179 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccc(O)cc2)CC1 55542874 QMIUROLZZGKCRP-UHFFFAOYSA-N 282.387 3.023 0 50 CGAA COc1ccc(F)c(-c2ncccc2NC(=O)C(C)C)c1 67726630 DCCUADZTQAAOQS-UHFFFAOYSA-N 288.322 3.491 0 50 CGAA CC(=O)Nc1ccc(-c2ccccc2CO)c2cccnc12 67713389 BIVMZWJSTXBZHS-UHFFFAOYSA-N 292.338 3.353 0 50 CGAA C[C@@H]1CCc2onc(C(=O)NC3CCCCCC3)c2C1 2803384 AZXXOXHUGHBYQQ-LLVKDONJSA-N 276.380 3.252 0 50 CGAA Cc1c(CN(C)[C@H]2CCCC[C@H]2C(F)(F)F)cnn1C 361237810 MNJBQQVTAHUDOQ-OLZOCXBDSA-N 289.345 3.281 0 50 CGAA C[C@H](CCNC(=O)Nc1cccc(Cl)c1)N1CCCC1 72117482 LDVQHBHPKJIOMX-GFCCVEGCSA-N 295.814 3.336 0 50 CGAA Cc1nc(C(F)(F)F)nc(-c2ccccc2N)c1C 71752797 CGZGIGJVHQDWQG-UHFFFAOYSA-N 267.254 3.361 0 50 CGAA Cc1nccn1CC1CCN(C[C@@H](C)C(F)(F)F)CC1 215429130 IGNNBHMICWCGEL-LLVKDONJSA-N 289.345 3.102 0 50 CGAA C[C@]1(NC(=O)c2ccc(-c3cc[nH]n3)s2)CC=CCC1 333692418 CQMYHZTUHPEZFK-HNNXBMFYSA-N 287.388 3.367 0 50 CGAA COc1ccc(C2(C(=O)N3C[C@H]4CC=CC[C@H]4C3)CC2)cc1 71753273 OMJBPOGUDCEJQO-GASCZTMLSA-N 297.398 3.151 0 50 CGAA CC(=O)N1C[C@H](c2ccccc2)O[C@@H](c2ccc(F)cc2)C1 144789204 KFDLVYOYKFOZSP-QZTJIDSGSA-N 299.345 3.487 0 50 CGAA CN1CCc2ccc(NC(=O)NCC3(C4CC4)CCC3)cc21 180298880 GFQYFOGZCKUFDL-UHFFFAOYSA-N 299.418 3.381 0 50 CGAA CCn1ccnc1[C@@H]1CCCN(c2nc3ccccc3o2)C1 92046578 NYVZOOPNSQEZMP-CYBMUJFWSA-N 296.374 3.428 0 50 CGAA CC1(C)C[C@@H](O)CCN(C(=O)c2ccc(F)c(Cl)c2)C1 297063275 UXCRRURFGVZGOE-NSHDSACASA-N 299.773 3.102 0 50 CGAA CCc1[nH]nc(NC(=O)c2ccc(CSC)o2)c1CC 1940195179 IGDXUKQEHNHBKU-UHFFFAOYSA-N 293.392 3.243 0 50 CGAA CC(=O)N[C@H](C)CC1=CCN(C/C=C/c2ccccc2)CC1 65384043 JTDANPXTQPPAMU-YXMGTMDOSA-N 298.430 3.247 0 50 CGAA C=CC(=O)N[C@@H](CCO)c1ccc(-c2ccccc2)cc1 1875376304 RWEZSFBVGMLAFA-KRWDZBQOSA-N 281.355 3.079 0 50 CGAA COc1ccc(-c2cnn(-c3cccnc3)c2)c(F)c1 1875317727 AWGNOSYZHWSNRQ-UHFFFAOYSA-N 269.279 3.082 0 50 CGAA O=C(O)CC1(CN2Cc3ccccc3C2=O)CCCCC1 888104148 IJHADVGNXDNZDB-UHFFFAOYSA-N 287.359 3.068 0 50 CGAA Cc1cscc1C(=O)N1CC[C@]2(C1)OCc1ccccc12 186903007 ZVXPPALUAWALPH-QGZVFWFLSA-N 299.395 3.328 0 50 CGAA O=C(OCc1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 90624501 LUEPOWKKYXJBSY-SFHVURJKSA-N 295.382 3.252 0 50 CGAA in-vitro C[C@@H](C(=O)N[C@@H]1CCCOc2ccccc21)c1ccncc1 585089592 ZLSFYTGWQUFVNE-CZUORRHYSA-N 296.370 3.215 0 50 CGAA O=C(CC[C@H]1CCCCO1)N1CC[C@@H](c2ccccc2)C1 110258429 PDRACUMSFURUON-IAGOWNOFSA-N 287.403 3.352 0 50 CGAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1N 66197 CJMZLCRLBNZJQR-UHFFFAOYSA-N 265.309 3.313 0 50 CGAA in-vitro Cc1c(O)cccc1C(=O)N[C@@H](C)c1ccsc1 125801701 ZKSWFMCOKAESGN-JTQLQIEISA-N 261.346 3.253 0 50 CGAA CC(=O)Nc1cc(-c2nc(C(C)C)cs2)ccn1 335458048 ZKYWXOOLYITEHO-UHFFFAOYSA-N 261.350 3.287 0 50 CGAA CC[C@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(C)cn1 1704338244 OXUXDWVYDDNNJZ-AWEZNQCLSA-N 298.390 3.050 0 50 CGAA O=C(Nc1cnc(Cl)c(F)c1)N1CCCC2(CC2)C1 1875296795 PSQWGAXZLVWYHZ-UHFFFAOYSA-N 283.734 3.282 0 50 CGAA Cc1ccc([C@@H](C)CC(=O)O)cc1Br 392287 PZAQADQRPXFQJD-QMMMGPOBSA-N 257.127 3.336 0 50 CGAA Cc1c(-c2noc(CC(C)C)n2)nn(-c2ccccc2)c1N 1616036184 OTEPWDVBJQPRIM-UHFFFAOYSA-N 297.362 3.011 0 50 CGAA COc1ccc2nc(N3C[C@H](C)O[C@@H](C)C3)cc(C)c2c1 758182 HUHRFTDCCYUAHY-STQMWFEESA-N 286.375 3.165 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)NCc1ccccc1OC 472178 UOJXFJJWWIKRQI-INIZCTEOSA-N 299.370 3.169 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1 12380299 SATDNXBUBFOFTG-AWEZNQCLSA-N 299.370 3.121 0 50 CGAA C[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)n1cncn1 12383396 ZHJAYQAZHBFAQV-QMMMGPOBSA-N 299.161 3.175 0 50 CGAA CCOC(=O)[C@@H](C(=O)Nc1ccccc1)C1CCCCC1 1225989 KKLUFSTUXUXXQZ-OAHLLOKOSA-N 289.375 3.385 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN2C[C@@H](C)C[C@H](C)C2)c1 5051600 HVITVSLACDLDPT-YQQAZPJKSA-N 291.435 3.021 0 50 CGAA CCC(CC)c1nnc(NC(=O)c2cccnc2)s1 1791413 KNTYXWYVFFYPLS-UHFFFAOYSA-N 276.365 3.089 0 50 CGAA OCCCNc1nc(-c2ccccc2)nc2ccccc12 1745082 VXCJWCONTLECPZ-UHFFFAOYSA-N 279.343 3.091 0 50 CGAA CC[C@H]1CCCN(C(=O)C[C@H](C)c2c(C)n[nH]c2C)C1 154312233 JJGMPJCZLCEUGI-FZMZJTMJSA-N 277.412 3.169 0 50 CGAA CC[C@@H](C)NC(=S)NC12CC3CC(CC(C3)C1)C2 4948809 LSTINJMBXNPPGK-QFGHMXTESA-N 266.454 3.218 0 50 CGAA biogenic CCO[C@H](C)c1nc(CN2CCS[C@@H](C)C2)cs1 222069346 KXVHDGUWFLKVMN-WDEREUQCSA-N 286.466 3.178 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2ccccc2F)c1 6731250 GEBQKBCGXNWQNO-NSHDSACASA-N 273.307 3.325 0 50 CGAA CC[C@H]1CCc2sc(C(=O)NC[C@@H]3CCCO3)cc2C1 13331141 YISPGWPXTZELSV-AAEUAGOBSA-N 293.432 3.172 0 50 CGAA COCc1csc(CN[C@@H](C)c2cccc(O)c2)c1 657350099 ZWFFRRZEJADYMQ-NSHDSACASA-N 277.389 3.451 0 50 CGAA CC(=O)c1ccc(NC(=O)COc2ccc(C)cc2)cc1 129203 SNAPLIXETVWEDG-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA FC(F)(F)c1cc(-c2ccccc2)nc(S)n1 157518 RXCCJONRXYSWKR-UHFFFAOYSA-N 256.252 3.451 0 50 CGAA COc1ccc(-c2nnc(-c3ccccc3)o2)cc1 191289 PGLXSBJEJSUXOB-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1 290573 PUUUVNHZQJNJSV-UHFFFAOYSA-N 281.340 3.457 0 50 CGAA in-vivo O=C(O)c1ccc(NC(=O)c2ccccc2Cl)cc1 873851 QBAQNDNVEWMANU-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA O=C(O)c1c(N2C[C@H]3CC[C@H](C3)C2)noc1-c1ccccc1 2356144559 CWVQTOSSBDLACH-TXEJJXNPSA-N 298.342 3.276 0 50 CGAA Cc1cccc(C(=O)OC[C@H]2CCCN3CCCC[C@H]23)c1 4984621 VWZYVUSISCBLJJ-IAGOWNOFSA-N 287.403 3.416 0 50 CGAA Cc1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1Cl 4999784 ACJVNDHTNVUHFW-UHFFFAOYSA-N 289.726 3.034 0 50 CGAA CC(C)CCN1CCN(C2CCCCCC2)C[C@H]1CCO 104532765 WKWDWLWYLCDSQF-GOSISDBHSA-N 296.499 3.124 0 50 CGAA CC[C@@H](C)N(Cc1ccc(C)cc1)C(=O)c1cc(C)n[nH]1 55168346 SRASYWXVPQAZDZ-CQSZACIVSA-N 285.391 3.467 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c1 101637946 IWCNMURNWNDWFB-VDERGJSUSA-N 293.366 3.005 0 50 CGAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(F)cc1 9482447 KFAHOWZDCJPYIV-GOEBONIOSA-N 291.366 3.247 0 50 CGAA C1=CC[C@H](Cn2ncc3[nH]c(C4CCOCC4)nc32)CC1 23398920 WQNLJXMSKQZRTG-LBPRGKRZSA-N 286.379 3.010 0 50 CGAA Cc1cccnc1C[C@@H](C)N[C@H](C)c1nc(C(C)C)no1 20455998 NKDNGRPRIYOTSF-CHWSQXEVSA-N 288.395 3.178 0 50 CGAA CCOCCN[C@H](Cc1ccncc1)c1cccs1 424259557 CTMNIQYZIKIQSG-CQSZACIVSA-N 276.405 3.053 0 50 CGAA CCOC(=O)c1nc2cc(C)c(C)cc2nc1Cl 65363350 FHCGURURBINXOV-UHFFFAOYSA-N 264.712 3.077 0 50 CGAA CC(C)n1cnc(C(=O)N2C[C@@H](C)C[C@H]2c2cccnc2)c1 328586559 FQFWKICEXSRTHH-BBRMVZONSA-N 298.390 3.082 0 50 CGAA COCCC(=O)N1CCC[C@@H](CCc2ccccc2F)C1 65372152 ZNPRELIBYRIRIK-AWEZNQCLSA-N 293.382 3.033 0 50 CGAA c1cncc(Nc2nc(-c3cccnc3)cs2)c1 37867503 XYSYDZGXMGECOQ-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA N=C(O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccc(Cl)s1 330219701 KIPIGCOLNIJSBB-IWSPIJDZSA-N 298.795 3.031 0 50 CGAA Cc1cccc(NC(=O)CN2CCC[C@@H]2c2ccc[nH]2)c1 125332712 SMURNTICUIXRCL-MRXNPFEDSA-N 283.375 3.099 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)N1CCCCC1 72115655 ICKDTTRSXNQLGF-UHFFFAOYSA-N 255.720 3.034 0 50 CGAA O=C(c1ccoc1C1CC1)N1CC[C@@H](O)c2ccccc2C1 369707355 SAOKZKVSVLPOBJ-MRXNPFEDSA-N 297.354 3.237 0 50 CGAA C[C@H]1CC[C@@](C)(C(=O)NCc2noc(C3CC3)n2)C1(C)C 333972017 WSSWWHLGBBVCBQ-QFYYESIMSA-N 291.395 3.026 0 50 CGAA CC1CCN(c2ccc(Br)cn2)CC1 32108450 FGPJEESWOCDESV-UHFFFAOYSA-N 255.159 3.080 0 50 CGAA O=C(NC[C@@H]1CCCC1(F)F)c1ccc2ncccc2c1 334524697 CUIYQDFAAPJMOL-ZDUSSCGKSA-N 290.313 3.400 0 50 CGAA CC[C@@H]1CN(Cc2c(C)cc(O)cc2C)CCN1C(C)C 72146907 WLRDPWMIWKDRSU-MRXNPFEDSA-N 290.451 3.314 0 50 CGAA Cc1cnccc1C(=O)N1CCc2c(Cl)cccc21 335847898 SHZWEDKWOICBGQ-UHFFFAOYSA-N 272.735 3.246 0 50 CGAA O=C(COCC1CC1)N1CC2(CCC2)[C@H]1c1ccccc1 294282270 TVYIZPBZOUINLB-QGZVFWFLSA-N 285.387 3.167 0 50 CGAA Cc1ccsc1C(=O)N1CC[C@@](O)(C2CCC2)[C@H](C)C1 91830007 FDWQRSJLRLETPS-WBMJQRKESA-N 293.432 3.070 0 50 CGAA CCN(C(=O)[C@@H]1CCOC1)c1ccc(C(F)(F)F)cc1 252485647 HAZIRFNEZPVSQG-SNVBAGLBSA-N 287.281 3.095 0 50 CGAA COC(C)(C)C[C@H](C)NCc1cc(C(C)C)on1 534578894 LFCZECJFDURGES-NSHDSACASA-N 254.374 3.091 0 50 CGAA CCOC(OCC)Sc1nc2ccccc2[nH]1 575442900 OPEYNAJJLUVHOC-UHFFFAOYSA-N 252.339 3.012 0 50 CGAA CN(C)[C@@H]1CCC[C@H]1Nc1nnc(-c2ccccc2)s1 823727316 CXXBVTYWXIRZJV-CHWSQXEVSA-N 288.420 3.100 0 50 CGAA CC[C@H](c1cc(C)ccn1)n1cnc2ccc(F)cc2c1=O 584900769 PTCOJKWBGBLVCT-MRXNPFEDSA-N 297.333 3.238 0 50 CGAA O=C(CCc1ccccn1)Nc1ccc2cnccc2c1 1866148369 ZVRDBPUULLQOEP-UHFFFAOYSA-N 277.327 3.201 0 50 CGAA O=C(Nc1ccc2scnc2c1)c1ccn(C(F)F)n1 678829138 WOGNYUNPRQJOEG-UHFFFAOYSA-N 294.286 3.140 0 50 CGAA Cc1cn(C(C)(C)c2nc(-c3ccsc3)no2)cn1 685943241 GWFRGGBYHXBMCD-UHFFFAOYSA-N 274.349 3.086 0 50 CGAA CNC(=O)c1ccc(CN(C)CC2CCC(F)CC2)cc1 1875275243 INTXXSZNDYHIGS-UHFFFAOYSA-N 292.398 3.006 0 50 CGAA C1=CC[C@@H](CNCc2csc(-c3cnccn3)n2)CC1 952960072 ZXZVDVQCHOKEPK-GFCCVEGCSA-N 286.404 3.046 0 50 CGAA CCCCn1nc(-c2ccco2)nc1[C@@H]1CCCN1C 952969810 PGSZFEWNEDTDTP-LBPRGKRZSA-N 274.368 3.105 0 50 CGAA COc1ccc(CCCN(C)[C@H](C)c2cnccn2)cc1 170596949 PHOIPROARKMBRT-CQSZACIVSA-N 285.391 3.111 0 50 CGAA CO[C@H]1CCCC[C@H]1OC(=O)CC1=CCCCC1 170622418 ICGSKBIQAGFVMO-UONOGXRCSA-N 252.354 3.378 0 50 CGAA Cc1ncc(-c2nc(-c3ccncc3)no2)c(C(C)C)n1 585133691 QZABGZSZCGSFBK-UHFFFAOYSA-N 281.319 3.020 0 50 CGAA COc1ccc2c(c1)CN(C(=O)[C@@H]1C[C@H]3CC[C@H]1C3)CC2 225224693 SDZKCQVUGZQGSM-RVSPLBMKSA-N 285.387 3.016 0 50 CGAA COC(C)(CCN[C@@H](C)Cc1ccc(Cl)cc1)OC 710899349 OHOFPKHLZFFEEB-LBPRGKRZSA-N 285.815 3.260 0 50 CGAA Cc1ccc2c(CC(=O)N(C)C)c(Br)oc2c1 6701420 AXTDFWHFLZBVMQ-UHFFFAOYSA-N 296.164 3.134 0 50 CGAA CCOc1ccc(-c2nc3sccn3c2C=O)cc1 12404838 VTXQLVJKHKENCB-UHFFFAOYSA-N 272.329 3.274 0 50 CGAA O[C@]1(c2ccccc2)CCC[C@@H](N2CCCCC2)C1 4828148 NYYZELOAEDIUSR-IAGOWNOFSA-N 259.393 3.303 0 50 CGAA CCCCc1c(C)cc(C)cc1OC[C@H](O)CNC(C)C 2546434 UBKQMPYQEINAKV-MRXNPFEDSA-N 293.451 3.384 0 50 CGAA COC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc21 4458622 FLGCJSKEOZOPIQ-UHFFFAOYSA-N 273.332 3.043 0 50 CGAA Cc1ccc(C(=O)N2CC3(CCCCC3)[C@H]2C(C)C)nn1 334809679 LZIJNNGHVYBVHZ-OAHLLOKOSA-N 287.407 3.216 0 50 CGAA O=C(Nc1nccn1C1CC1)C1(c2cccnc2)CCCC1 840569543 RUURUHPDVPJHPU-UHFFFAOYSA-N 296.374 3.064 0 50 CGAA CCOc1ccccc1OCCN1C[C@@H](C)C[C@@H](C)C1 4845364 SXRFUISLTWIEON-GASCZTMLSA-N 277.408 3.442 0 50 CGAA Cc1ocnc1CNc1nc(C(F)(F)F)cs1 270576064 QOOVPQCTPDSOIB-UHFFFAOYSA-N 263.244 3.070 0 50 CGAA C[C@]1(O)c2cc(Cl)ccc2C(=O)N1c1ccccc1 144262211 VUCZWWKVKRRZOM-HNNXBMFYSA-N 273.719 3.165 0 50 CGAA c1ccc2c(N3CCC[C@@H](OC4CCC4)C3)noc2c1 2325755938 HXRWKIMDDYXNHU-CYBMUJFWSA-N 272.348 3.366 0 50 CGAA C[C@@H]1C[C@@H](c2ccsc2)CN1c1ccc(C(=O)O)cn1 2325765609 IZVPJIMPZJHVFQ-ZWNOBZJWSA-N 288.372 3.224 0 50 CGAA Cn1cc(-c2nc3cc(F)ccc3n2C)c(C2CCC2)n1 2325783229 GCNJHYVEVFPMBC-UHFFFAOYSA-N 284.338 3.380 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1CCc2ccccc2C1 30915 IQPRGUXLQAUMAK-AWEZNQCLSA-N 281.355 3.039 0 50 CGAA Brc1ccc(-c2nc(-c3cccnc3)no2)o1 204097 KZQSLSZKPQSRGF-UHFFFAOYSA-N 292.092 3.154 0 50 CGAA CCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)c(Cl)cc12 302503 VPTHTXHNVGIBIQ-VIFPVBQESA-N 294.734 3.365 0 50 CGAA O=c1oc2ccccc2c2c1S[C@@H](C(F)(F)F)C2 306974 KFCJIZORNFTGBV-SECBINFHSA-N 272.247 3.372 0 50 CGAA CCC(=O)Nc1c(-c2ccccc2)nc2ccccn12 390637 QSBFBUMBLAUZHA-UHFFFAOYSA-N 265.316 3.350 0 50 CGAA COc1ccc(OCC(=O)c2ccc(F)cc2)cc1 475576 CGKZZHLBZSHRBV-UHFFFAOYSA-N 260.264 3.096 0 50 CGAA Cc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1 519805 OFGNXQRJPKXBDI-UHFFFAOYSA-N 294.306 3.363 0 50 CGAA biogenic CCCn1nnnc1NCc1ccc(Cl)cc1Cl 1431871 CDGKMBGWIKGIGZ-UHFFFAOYSA-N 286.166 3.002 0 50 CGAA CNC(=S)Nc1ccc(Br)cc1Cl 2888448 LXSVLJOSFCRPPA-UHFFFAOYSA-N 279.590 3.019 0 50 CGAA in-vitro c1ccc(N2CCN([C@H]3CCc4ccccc4C3)CC2)cc1 6667588 HUEUWCHQWQLOHO-FQEVSTJZSA-N 292.426 3.366 0 50 CGAA COc1cccc(NC(=O)NCCc2ccc(F)cc2)c1 6741483 OLUFXYWPGVRBIE-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC[C@@H](O)C1 23280712 RQZYSOXLIQYOMC-BXUZGUMPSA-N 287.325 3.093 0 50 CGAA CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1 307559738 XGYXBJVURNVEJC-UHFFFAOYSA-N 261.243 3.475 0 50 CGAA O=Cc1c(F)c(Br)cc(Br)c1F 307091863 RKKRYHJAZAXUNN-UHFFFAOYSA-N 299.896 3.302 0 50 CGAA C[C@H](N)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 114039621 DXIHDYCFZWJHIQ-CDUCUWFYSA-N 287.203 3.105 0 50 CGAA Cc1ccnn1CCCN1CCC[C@@H](c2ccccc2)C1 20784573 RTTRYYGKIPFJLZ-GOSISDBHSA-N 283.419 3.461 0 50 CGAA Cc1ocnc1C(=O)N[C@H]1CC(C)(C)Oc2ccccc21 121810343 IKPRYZFQZKHEBY-LBPRGKRZSA-N 286.331 3.015 0 50 CGAA C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccoc1C1CC1 369745340 MOCGBBKEUYICDF-SNVBAGLBSA-N 296.326 3.144 0 50 CGAA CC(C)n1cc(C(=O)N2CCCC[C@H]2c2ccccn2)cn1 77407311 GHPDEADHNLIKHX-INIZCTEOSA-N 298.390 3.226 0 50 CGAA CC(C)CCn1cc(C(=O)Nc2ccccc2Cl)nn1 126747449 YNOBAYFQDWJRKN-UHFFFAOYSA-N 292.770 3.230 0 50 CGAA CCCc1c(SC)nc2ccc(Cl)cn2c1=O 71781801 NEQFPKUWXICNSF-UHFFFAOYSA-N 268.769 3.022 0 50 CGAA OCc1cc(-c2nccc(C3CCCC3)n2)ccc1F 71752187 ILXCXOXDZPENBR-UHFFFAOYSA-N 272.323 3.433 0 50 CGAA COc1ccc(F)c(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)c1F 77555047 PVWXCLZAFOFZTD-NHCYSSNCSA-N 295.329 3.282 0 50 CGAA COc1cc(I)c(C)cc1Cl 49587131 CYALOPCBUPXWBX-UHFFFAOYSA-N 282.508 3.262 0 50 CGAA C[C@H]1CCCCN1C(=O)c1cc(F)ccc1-n1cccn1 336453878 SMERMGWYWZQKRD-LBPRGKRZSA-N 287.338 3.026 0 50 CGAA COC(C)(C)[C@@H](C)NCc1ccccc1OCC1CC1 340242849 BDEQZOQOYMLHLS-CYBMUJFWSA-N 277.408 3.379 0 50 CGAA Cc1nc(-c2ccccc2)sc1-c1nc2c([nH]1)CCNC2 95389223 NGNPSMIPXXEBQL-UHFFFAOYSA-N 296.399 3.154 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)N1CCC[C@H](N(C)C)C1 97463565 JEEMTKLHFWOONM-ZDUSSCGKSA-N 295.814 3.206 0 50 CGAA CCOc1ccc(OCc2nnc(C3CCC3)n2C)cc1 180947082 NJUKOPNYQJZDJN-UHFFFAOYSA-N 287.363 3.060 0 50 CGAA Cc1ccccc1-c1nn2ccnc(Cl)c2c1C=O 263616003 GLFMOZIUZVEOFQ-UHFFFAOYSA-N 271.707 3.171 0 50 CGAA O=C(Nc1ccc(Cl)nc1)C1CC2(CCC2)C1 700861226 MFDNTMYSUFEECZ-UHFFFAOYSA-N 250.729 3.254 0 50 CGAA OCc1cc(Br)cc(C(F)(F)F)c1F 575689986 QDYUEFIRSIJJTI-UHFFFAOYSA-N 273.023 3.099 0 50 CGAA C[C@@H](NC(=O)CCc1ccc(O)cc1)C1=CCCCC1 827989655 MDOWNPOLBWVDFL-CYBMUJFWSA-N 273.376 3.330 0 50 CGAA CC(C)Oc1ccc(CN(C)Cc2ccoc2)cc1CO 670447984 QNTHDZFUYLNCNM-UHFFFAOYSA-N 289.375 3.191 0 50 CGAA Brc1cncc(CN[C@@]23CCCC[C@@H]2C3)c1 631228385 YCKIXRCIHSUUSN-DGCLKSJQSA-N 281.197 3.266 0 50 CGAA CC[C@@H]1C=CCN1Cc1cn(C)nc1-c1ccccc1 952973845 BSVCPPCKXNPEIU-MRXNPFEDSA-N 267.376 3.238 0 50 CGAA CCC(C)(C)NC(=O)Nc1cc(Br)ccn1 225679511 KEWMGUZSCQJHKG-UHFFFAOYSA-N 286.173 3.154 0 50 CGAA CCCc1nc(C)c(CNc2cccc(C(=O)OC)c2)o1 888093162 BZBYLMRWUHYJRN-UHFFFAOYSA-N 288.347 3.334 0 50 CGAA Cc1cnn(C[C@H](C)N[C@H](C)c2ccc(C(F)F)nc2)c1 888101218 UTRWPNDKDDEURR-NWDGAFQWSA-N 294.349 3.263 0 50 CGAA COc1ncc2c(Cl)ccnc2c1Br 169805287 VDNOQVUIVQXJJV-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA in-vitro CC[C@H](NC(=O)N1CCC[C@]1(CC)CO)c1cccs1 190602386 KALNUDWUADMQIL-SWLSCSKDSA-N 296.436 3.146 0 50 CGAA CC(C)c1cccc(CSC[C@H](O)C(F)(F)F)n1 191150383 QOFUCRVPHNJUEX-NSHDSACASA-N 279.327 3.361 0 50 CGAA CCCCNCc1cc(Br)ccc1F 19906904 RGRPZOYHRWCMEX-UHFFFAOYSA-N 260.150 3.478 0 50 CGAA COc1ccc(O[C@@H](C)c2nc(-c3ccccn3)no2)cc1 514470 NXGPFZCDMSMMQO-NSHDSACASA-N 297.314 3.280 0 50 CGAA O=Cc1cc(Br)cc(OC(F)(F)F)c1 2528422 ALIVUZVZCLVJQN-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C 367811 VUDNVQNMMRGCBY-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA Cc1nnc(NC(=O)C2(C(F)(F)F)CCCCC2)s1 585101470 VPYOMXBYHVLIBA-UHFFFAOYSA-N 293.314 3.298 0 50 CGAA COc1ccc(C(=O)NCc2ccc(C)cc2C)cc1 389991 RSOUHKJULNYIAJ-UHFFFAOYSA-N 269.344 3.242 0 50 CGAA Cc1ccc(Cl)c(OCCCCN2CCOCC2)c1 19770680 BIJINMUMEHRHDX-UHFFFAOYSA-N 283.799 3.140 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2cccc(F)c2)cc1 6731523 BULPESXZEHDYME-LLVKDONJSA-N 273.307 3.325 0 50 CGAA Cc1ccc(OCCn2nnc3ccccc32)cc1C 4487647 WDJLNQXNHQRUQC-UHFFFAOYSA-N 267.332 3.127 0 50 CGAA CCCCCc1nnc(NC(=O)C(C)(C)C)s1 2842551 OGGXJNOWWYCXAK-UHFFFAOYSA-N 255.387 3.255 0 50 CGAA C[C@H](NC1=CC(=O)OC12CCCCC2)c1ccccc1 2473760 LBHFZQDNEVUHGZ-ZDUSSCGKSA-N 271.360 3.481 0 50 CGAA CC(C)COc1cccc(C(=O)NCc2cccnc2)c1 4676735 KTLYKKCBSZWARA-UHFFFAOYSA-N 284.359 3.046 0 50 CGAA Cc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl 2564887 UWQMKVBQKFHLCE-UHFFFAOYSA-N 255.104 3.052 0 50 CGAA in-vitro CC(C)c1cc(C(=O)N2CCC(F)(F)[C@@H](C)C2)cc(O)n1 336017545 COBODWXHHGTSIF-JTQLQIEISA-N 298.333 3.028 0 50 CGAA C[C@@H]1CC[C@@H](CCC(=O)N2CCC[C@@H]2c2cccn2C)O1 266569122 KYJJTCSSEIDQCK-IJEWVQPXSA-N 290.407 3.036 0 50 CGAA Cc1cnccc1CN1CC2(CCCCC2)CC1=O 95499825 CPKWPENGHSMILC-UHFFFAOYSA-N 258.365 3.073 0 50 CGAA CC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 4006956 LLZDWBMUURUCQW-UHFFFAOYSA-N 261.409 3.461 0 50 CGAA Cc1ccc(N2N[C@@](C)(c3cccs3)NC2=S)cc1 8683623 WEBCOONFHWQNNS-AWEZNQCLSA-N 289.429 3.129 0 50 CGAA Cc1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1C 130509 SSYMJFMMDKBGKH-MRXNPFEDSA-N 283.327 3.082 0 50 CGAA Cc1cccc(NC(=O)CCN2CCC[C@@H](C)C2)c1 176294 TUTMXUDWEVNJIT-CQSZACIVSA-N 260.381 3.056 0 50 CGAA CC[C@@H](Sc1nc2ccccc2n1CC)C(=O)O 202029 JYHMGYVPBMLDQO-LLVKDONJSA-N 264.350 3.012 0 50 CGAA C[C@H](c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1=O 281868 PUKRDCGVHPWFQD-CZUORRHYSA-N 279.339 3.370 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccccc1O 363589 IRLUOHGSVLDVLW-UHFFFAOYSA-N 257.289 3.043 0 50 CGAA COc1cccc(OC)c1OCCCN1CCC[C@@H](C)C1 2822535 HKDQTSCBHMQMJE-CQSZACIVSA-N 293.407 3.205 0 50 CGAA CC(=O)c1ccc(NC(=O)[C@]2(C)CC2(Cl)Cl)cc1 2878118 NHDHKOHXGDBNKV-LBPRGKRZSA-N 286.158 3.412 0 50 CGAA CC(C)(C)OC(=O)NCc1ccc(Br)cc1 61997416 DJNCXSGGAMADNN-UHFFFAOYSA-N 286.169 3.474 0 50 CGAA in-vitro Cc1ccc(-c2c(C(=O)O)c3ccccc3[nH]c2=O)cc1 1389087 YUGURCXDWBLOAU-UHFFFAOYSA-N 279.295 3.202 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(Cc2ccccc2)CC1 100419269 VUWCGXZFELHEBO-GBESFXJTSA-N 282.431 3.016 0 50 CGAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1 10363670 ZVNFDHOLWXOHKA-UHFFFAOYSA-N 297.354 3.338 0 50 CGAA CC(C)c1cccc(-c2ccc(F)c3c2O[C@@H](CN)C3)n1 67847617 ZAWJXZVBZZZCSX-LLVKDONJSA-N 286.350 3.273 0 50 CGAA CCCc1nncn1-c1ccccc1C(F)(F)F 67654632 RVYRWARIHYVOCK-UHFFFAOYSA-N 255.243 3.239 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)NC(=O)c2ccccc2)c1C 20278744 BYBWXPODDZLQES-AWEZNQCLSA-N 296.370 3.060 0 50 CGAA COc1cccc2c(C)cc(NC[C@H]3CCCO3)nc12 23634006 ZONDAOIONLNTKD-GFCCVEGCSA-N 272.348 3.143 0 50 CGAA c1ccc(-c2cnn3c(-c4cccnc4)ccnc23)cc1 67631318 NFUOOSAJNLABJG-UHFFFAOYSA-N 272.311 3.458 0 50 CGAA CC[C@@H](c1cccnc1)N(C)C(=O)c1ccnc(C(C)C)n1 71749187 TUIDJFSXWNTZDK-HNNXBMFYSA-N 298.390 3.218 0 50 CGAA CCCCN(C)C(=O)NC1CCN(c2cccs2)CC1 155650109 LCMLNWQCNWYKAF-UHFFFAOYSA-N 295.452 3.158 0 50 CGAA CCOc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1C 72437303 VCWYWFGGRRZVOF-GFCCVEGCSA-N 261.365 3.266 0 50 CGAA CC(C)Oc1ccc(C(=O)O)cc1NC(=O)[C@H](C)C1CC1 263110067 JOVURFLKIJGSTA-SNVBAGLBSA-N 291.347 3.157 0 50 CGAA COC(=O)c1ccc2nc(SCC(F)(F)F)oc2c1 609751915 ASYHVJGPGPBJGD-UHFFFAOYSA-N 291.250 3.269 0 50 CGAA CN(C)c1ccc(Cl)cc1NC(=O)C[C@@H]1CCCOC1 192936453 DHMVIBDRAUDAGI-NSHDSACASA-N 296.798 3.161 0 50 CGAA COCCC[C@H]1CCCN(C(=O)c2ccc(C)c(F)c2)C1 82098530 LPNCWHKZXFZPMO-CQSZACIVSA-N 293.382 3.413 0 50 CGAA c1ccc(-c2nc(CN(C[C@H]3CCOC3)C3CC3)c[nH]2)cc1 180026464 LXQIOHCILLTGKQ-CQSZACIVSA-N 297.402 3.078 0 50 CGAA CCCc1cnc(C)nc1-c1ccccc1N(C)C 426440248 HBOSPUYUGJEKPV-UHFFFAOYSA-N 255.365 3.471 0 50 CGAA Cc1nc(C)c(CC(=O)N2CC[C@@H]2c2cccs2)s1 97370330 UHMFUOXGUFAPNR-LLVKDONJSA-N 292.429 3.338 0 50 CGAA CCc1ccc(CCCc2nc([C@H]3CCOC3)no2)cc1 96162607 IBEUBGVYQIGPLZ-HNNXBMFYSA-N 286.375 3.311 0 50 CGAA CCSCCNC(=O)Nc1ccc(F)cc1Cl 96164752 ORXHXMWGVWUNQE-UHFFFAOYSA-N 276.764 3.354 0 50 CGAA CC(C)n1ccnc1[C@H]1CCCN(Cc2cscn2)C1 95355829 FMRDYLFWDGOUGI-ZDUSSCGKSA-N 290.436 3.300 0 50 CGAA Cc1ccc(SCCCN(C)Cc2nnc(C)o2)cc1 244852761 UYFOIGLNTIZAAA-UHFFFAOYSA-N 291.420 3.301 0 50 CGAA CC(=O)OC[C@]12c3ccccc3[C@H]3[C@@H](c4ccccc41)[C@@H]32 253492323 PIMAQRGXPYBCAP-SEXKYXSUSA-N 276.335 3.360 0 50 CGAA O=C(NCc1cc(C2CC2)on1)c1ccc(Cl)cc1F 534579060 OARLCOURTUGZQS-UHFFFAOYSA-N 294.713 3.275 0 50 CGAA Cc1cc(CNC2CCN(Cc3ccco3)CC2)cnc1C 584889423 ROSUQDALVMWLHW-UHFFFAOYSA-N 299.418 3.046 0 50 CGAA CCCCCc1nc(CCc2ccc(O)cc2)n[nH]1 822859004 IQMNHBVTHNKNQC-UHFFFAOYSA-N 259.353 3.028 0 50 CGAA Cc1ccc([C@@H](NC2CCOCC2)c2ccncc2)cc1 584886240 CNUCFOCHCRKJGO-GOSISDBHSA-N 282.387 3.248 0 50 CGAA Cc1cc(CN2C[C@H](c3ccc(F)cc3)C[C@H]2C)n[nH]1 1319712022 OHQFTKXXKWTLGN-TZMCWYRMSA-N 273.355 3.235 0 50 CGAA COCC(C)(C)N(Cc1ccccc1)C(=O)c1ccco1 187532995 VVRDWEADPIHCHT-UHFFFAOYSA-N 287.359 3.347 0 50 CGAA Cc1cc(C(=O)N2CC3(CCC3)[C@H]2c2cccnc2)ns1 585130468 QUOOIZQKPPBXAB-CQSZACIVSA-N 299.399 3.214 0 50 CGAA c1cc(OCC2CC2)ccc1CN1CCOCC12CCC2 191380373 MDVZNEDXGNKTCF-UHFFFAOYSA-N 287.403 3.230 0 50 CGAA CC[C@H](C(=O)O)N(CC)Cc1ccc(Cl)s1 191399149 VERBGGUYHMPMST-SECBINFHSA-N 261.774 3.087 0 50 CGAA O=C1Nc2ccccc2CC[C@H]1N1CCc2sccc2C1 191900730 CTHBCXDBAWLVQW-OAHLLOKOSA-N 298.411 3.060 0 50 CGAA O=C(OCc1cc(-c2ccco2)on1)[C@H]1Cc2ccccc21 745377709 NPRHXXHBTZYUQV-AWEZNQCLSA-N 295.294 3.318 0 50 CGAA CC/C(C)=C/CCN(C)C[C@@H]1CC(=O)N(C(C)(C)C)C1 1529159253 RDEFVXXEWAQOAN-HNRFISLBSA-N 280.456 3.312 0 50 CGAA Cc1ccc(C)c(CN(C)S(=O)(=O)c2ccc(C)o2)c1 331132443 DFAPNVDCICJTFY-UHFFFAOYSA-N 293.388 3.026 0 50 CGAA CCn1ncc(Cl)c1C(=O)Nc1cccc(C)c1C 371193 DBYLTMAUUFDEMH-UHFFFAOYSA-N 277.755 3.426 0 50 CGAA c1ccc(CCN2CC(Cc3ccccc3)C2)cc1 1615548386 DIJJNVMTNHNKOZ-UHFFFAOYSA-N 251.373 3.404 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1F 1077620 HTWUSTOMSPCPGY-NXEZZACHSA-N 299.729 3.309 0 50 CGAA CCc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1 5908903 YPZWNJUKRILYCT-CRAIPNDOSA-N 299.414 3.340 0 50 CGAA Cc1ccc(OCC(=O)Nc2c(F)cccc2F)cc1 12612505 YBTQVDUQLAIILJ-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA CN(C)CCCNC(=O)c1cc2c(ccc3ccccc32)o1 13632061 SECVIXIJUPQQQV-UHFFFAOYSA-N 296.370 3.268 0 50 CGAA CCCCOc1ccc(I)cc1 15444507 QMEHOMNBEJNMHD-UHFFFAOYSA-N 276.117 3.470 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Oc2ccccc2Cl)no1 16604296 QBFWZPTTYUBAFW-UHFFFAOYSA-N 294.738 3.433 0 50 CGAA CCOP(=O)(OCC)[C@@H](c1ccco1)N(C)C(C)=O 2811095 KZWNWUDYYYPKRA-LBPRGKRZSA-N 289.268 3.023 0 50 CGAA NC(=S)Nc1ccc(Cl)cc1C(F)(F)F 4745842 JMSNNHIKKZRCPH-UHFFFAOYSA-N 254.664 3.014 0 50 CGAA in-vitro CC1(Cn2ccnc2-c2cccc3[nH]ccc23)COC1 1875244368 HYKRKSRWAYHOME-UHFFFAOYSA-N 267.332 3.068 0 50 CGAA C[C@H]1CCN(C(=O)c2cccc3cc(O)ccc23)[C@H]1C 631617221 MXUPWHWBOMVQNQ-RYUDHWBXSA-N 269.344 3.416 0 50 CGAA O=C(O)[C@]1(n2cc(C3CC3)cn2)CCCC2(CCC2)C1 1875290310 RKEGJQCXXUXBHC-INIZCTEOSA-N 274.364 3.285 0 50 CGAA C=CC(=O)N1Cc2ccccc2C[C@@H]1c1ccccc1 1262556317 IMVKVYMNSQHXFK-QGZVFWFLSA-N 263.340 3.499 0 50 CGAA Clc1cc2c(cc1I)CCC2 1857781158 QCTVGMYHFMZNLH-UHFFFAOYSA-N 278.520 3.433 0 50 CGAA CN(C)c1ccc(CCNC(=O)Nc2ccccc2)cc1 4710090 FRNPTILMCUFCHE-UHFFFAOYSA-N 283.375 3.117 0 50 CGAA Cc1ncc(CN2CC[C@@H](Oc3ccc(Cl)cc3)C2)[nH]1 2325720484 CBZNTXWCYOWKGY-OAHLLOKOSA-N 291.782 3.025 0 50 CGAA CC(F)(F)c1ccnc(Nc2ccc3n[nH]cc3c2)n1 2325854196 RRVGPBJUKNOQTG-UHFFFAOYSA-N 275.262 3.208 0 50 CGAA CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N 154545 BBGRRZHUVITJLE-UHFFFAOYSA-N 280.374 3.027 0 50 CGAA Cc1ccc(OCC(=O)NCc2ccc(F)cc2)cc1C 302918 VSTVBIHZWSURKT-UHFFFAOYSA-N 287.334 3.138 0 50 CGAA COc1cc(COC(C)=O)ccc1OCc1ccccc1 3004620 ITJKNIVKYXVRER-UHFFFAOYSA-N 286.327 3.337 0 50 CGAA O=C(C[C@@H]1Sc2ccccc2NC1=O)c1ccccc1 6889660 INIFPMQQFNSITC-HNNXBMFYSA-N 283.352 3.372 0 50 CGAA CCCc1cc(O)n2nc(-c3cccc(C)c3)cc2n1 100593694 VXXORMNZFROJCZ-UHFFFAOYSA-N 267.332 3.363 0 50 CGAA Fc1ccc(Br)c(Br)c1F 66318897 WOCVINHBMRXVRD-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA CN(Cc1ccccc1)Cc1cc(-c2cccnc2)no1 65385137 OYSMMYROORETCC-UHFFFAOYSA-N 279.343 3.369 0 50 CGAA COc1ccc2cc(CNc3ccc(C)cc3)c(=O)[nH]c2c1 421140 FTPWVGCEEWNVGU-UHFFFAOYSA-N 294.354 3.457 0 50 CGAA O=C(c1cccc(OC(F)F)c1)N1CCC[C@H]1C1CC1 363385112 UIKRTGPPLWNXQO-ZDUSSCGKSA-N 281.302 3.303 0 50 CGAA CC(C)=CC(=O)OCc1cc2nc(Cl)ccc2o1 253425213 RBMMIZYRLFDONX-UHFFFAOYSA-N 265.696 3.491 0 50 CGAA O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CC(OC(F)F)C1 437585280 AUHBTLHUAVLYBO-QJPTWQEYSA-N 287.350 3.043 0 50 CGAA CC1(CNC(=O)[C@H](c2ccccc2)C2CCCC2)COC1 215773682 AFRPUHNODWWWSV-MRXNPFEDSA-N 287.403 3.113 0 50 CGAA O=C([C@@H]1CCOC1)N1CCC[C@@H]1CCCc1ccccc1 156475846 NAQYOZQAIADWPP-SJORKVTESA-N 287.403 3.037 0 50 CGAA Cc1ccc2c(c1)cc(C(=O)N(C)Cc1cscn1)n2C 426628739 IXFCBZVRLPFVLK-UHFFFAOYSA-N 299.399 3.215 0 50 CGAA Cc1c(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccn1C 426573308 RWKGLQYOGMYGKM-CXAGYDPISA-N 274.408 3.374 0 50 CGAA CC(C)(C)NCc1cccc(Br)c1F 85476931 XCPUFZDMMVRRTR-UHFFFAOYSA-N 260.150 3.476 0 50 CGAA COc1ccc(NC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c(F)c1 96151808 NDOFPCGHRWPVKT-ISTVAULSSA-N 278.327 3.144 0 50 CGAA COc1cccc(CN(C)C2CCSCC2)c1OC 97743358 LSRUUMLYSMXRKO-UHFFFAOYSA-N 281.421 3.031 0 50 CGAA CCc1nc(CN2CCC[C@@](CO)(CC3CC3)C2)cs1 91651198 KCXLOESVJSXCNA-MRXNPFEDSA-N 294.464 3.080 0 50 CGAA COc1ccnc(CN(C)[C@H](c2ccccn2)C2CC2)c1 244852671 UWPGTBCZQDTMJS-KRWDZBQOSA-N 283.375 3.068 0 50 CGAA Cc1nc([C@H](C)N(C)Cc2cncn2C2CC2)c(C)s1 244646870 GQNLEHZPVUAPFA-JTQLQIEISA-N 290.436 3.484 0 50 CGAA O=C(N[C@@H]1CCCc2c1[nH]c1ccccc21)C1CC1 253411678 OXZRHQIEAYAQDR-CQSZACIVSA-N 254.333 3.072 0 50 CGAA Cc1cccc2oc(CN[C@@H]3CCCSC3)nc12 534577673 RLQBFHVWCPAXNZ-LLVKDONJSA-N 262.378 3.121 0 50 CGAA CCn1nc(CN[C@@H](C)CC(C)(C)OC)c2ccccc21 274380832 AICFDUGYQFYWML-ZDUSSCGKSA-N 289.423 3.349 0 50 CGAA Cc1cc2c(N[C@H](C)C[S@](C)=O)ccnc2cc1Cl 1875286732 CJGXYBUXLHRQJL-DGIBIBHMSA-N 296.823 3.376 0 50 CGAA C[C@@H](NC(=O)C1CCCC1)c1nc(-c2ccsc2)no1 1875305110 HHEAJNVTLPAMSC-SECBINFHSA-N 291.376 3.166 0 50 CGAA CSCCNC(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 170620576 DVWQMKACWREQGI-NEPJUHHUSA-N 257.443 3.318 0 50 CGAA Cc1ccc2c(c1)nc(-c1cnn3ccccc13)n2C 171761019 ANORKBYEOXRFNK-UHFFFAOYSA-N 262.316 3.196 0 50 CGAA O=C(NC1CCC2(CCCCC2)CC1)c1ccnnc1 188340832 WKCAJEWJUPJCHQ-UHFFFAOYSA-N 273.380 3.100 0 50 CGAA CN(Cc1ccc(CC(F)(F)F)cc1)Cc1cnc[nH]1 639301086 KJSMPNQKCUHNKR-UHFFFAOYSA-N 283.297 3.147 0 50 CGAA COc1cccc(CN[C@@](C)(CO)C2CCCCC2)c1F 192687581 OJPGBIDFQPBCKF-KRWDZBQOSA-N 295.398 3.255 0 50 CGAA C[C@H]1COCC[C@H]1c1nc(Cc2ccc(Cl)cc2)no1 194893214 SPWRPWVDKSKRRC-GXFFZTMASA-N 292.766 3.454 0 50 CGAA Clc1cnn(CCN2CCCC[C@@H]2c2ccccn2)c1 1506397225 JNGRXRIKFNRSCT-OAHLLOKOSA-N 290.798 3.159 0 50 CGAA CCc1c(C)noc1NC(=O)c1ccc2c(c1)CCCO2 1506399344 MMGUUVWPSMIBCM-UHFFFAOYSA-N 286.331 3.123 0 50 CGAA COc1ccc(NC(=O)NCc2cccs2)cc1OC 610911 CEZQHBRLOBHNLP-UHFFFAOYSA-N 292.360 3.087 0 50 CGAA Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1 1059255 FLDPNZDDXLRGPI-UHFFFAOYSA-N 284.267 3.222 0 50 CGAA CCOC(=O)[C@H]1CCCCN1CCCc1ccccc1 757296 JJLFRYWGPDLMCT-MRXNPFEDSA-N 275.392 3.037 0 50 CGAA Cc1ccc(CN(Cc2ccccn2)Cc2nocc2C)o1 1615588650 SCGSRBLDUGIPBB-UHFFFAOYSA-N 297.358 3.482 0 50 CGAA CCN(CC)C(=S)SCc1csc2cncn12 1615614327 FCFCUUPOYQWOKO-UHFFFAOYSA-N 285.463 3.256 0 50 CGAA CC(C)NC(=O)c1cccc(NC(=O)Cc2ccccc2)c1 12138437 GGHYWGHMVNTHQC-UHFFFAOYSA-N 296.370 3.006 0 50 CGAA O=C(O)CCc1cc(-c2ccc(Br)cc2)on1 12954838 HLKQZCPKIIKIKL-UHFFFAOYSA-N 296.120 3.121 0 50 CGAA CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1 13588744 FIFQJYUSSPRJIZ-UHFFFAOYSA-N 287.407 3.373 0 50 CGAA in-vitro CCCCc1ccc(C(=O)NCc2ccccn2)cc1 16604232 SPDPXOLHLVZIRQ-UHFFFAOYSA-N 268.360 3.354 0 50 CGAA c1coc(C2=N[C@H](c3ccco3)[C@@H](c3ccco3)N2)c1 1693898 VWGVUCWHPBULRD-ZIAGYGMSSA-N 268.272 3.298 0 50 CGAA CSc1ncc(Cl)c(C(=O)Oc2ccc(F)cc2)n1 2883711 UMCJSRNBQMPINR-UHFFFAOYSA-N 298.726 3.210 0 50 CGAA Cc1cc(Cn2ccnc2-c2ccc3ncccc3c2)n[nH]1 1857702222 FJWKMGWCSATIEF-UHFFFAOYSA-N 289.342 3.178 0 50 CGAA CCCC[C@@H]1CN(c2ncc(CC)cn2)C[C@H](C2CC2)O1 1857739332 OIGYPACRDUCNKZ-HZPDHXFCSA-N 289.423 3.213 0 50 CGAA O=C(NCc1ccccc1)c1ccccc1Br 55457 PUIYIJWJYXUFGR-UHFFFAOYSA-N 290.160 3.379 0 50 CGAA in-vitro CC(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1 174880 AEUCZQDDOWUIAW-UHFFFAOYSA-N 265.316 3.292 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccccc2F)cc1 6699503 OBDQORLIEHBZCQ-LLVKDONJSA-N 273.307 3.325 0 50 CGAA c1cc(O[C@@H]2CCCCO2)ccc1O[C@H]1CCCCO1 17723294 RMWYEXHGOAQKOS-IYBDPMFKSA-N 278.348 3.497 0 50 CGAA CCN(C(=O)c1ccc(OC)cc1)C1CCCCC1 29239 MVZCFFOGUVJZLM-UHFFFAOYSA-N 261.365 3.490 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 103697 RIPUIEQHIHOULS-SUMWQHHRSA-N 289.375 3.461 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1 611726 CSDRBOCQOBNIQE-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA CCOC(=O)CCNCc1c(Cl)cccc1Cl 3026225 PIYTYRAEAHRFJS-UHFFFAOYSA-N 276.163 3.036 0 50 CGAA OC[C@@H]1CCCN1Cc1ccc(OCc2ccccc2)cc1 23280714 MLBNDXLLJFHQEK-SFHVURJKSA-N 297.398 3.222 0 50 CGAA Cc1ccc([C@@H]2CCCN2CCCC(=O)O)cc1C 116371704 FLDGHTJFUBYIGS-HNNXBMFYSA-N 261.365 3.305 0 50 CGAA O=C(NCC1CC1)c1ccc2nc(-c3ccccc3)cn2c1 65229883 ZNRWGBZYRXTPFD-UHFFFAOYSA-N 291.354 3.141 0 50 CGAA C[C@H](Nc1nc(C(F)(F)F)ns1)c1cccnc1 228773749 AMANCUISXZGHMY-LURJTMIESA-N 274.271 3.125 0 50 CGAA CCO[C@@H]1C[C@H](NC(=O)[C@@H]2CCC[C@@H](C)C2)C12CCC2 230217897 ULVLBOWBQZROGH-APIJFGDWSA-N 279.424 3.277 0 50 CGAA CCN(CCCn1ccnc1)c1ccc2[nH]ccc2c1 252507540 WOAQNKAQYQODAX-UHFFFAOYSA-N 268.364 3.281 0 50 CGAA COc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 1389513 ZYXKLDXGJJGQJL-HUUCEWRRSA-N 296.322 3.410 0 50 CGAA Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1 1399283 OEGYJETWWYWHAS-UHFFFAOYSA-N 261.302 3.007 0 50 CGAA Cc1ccc(C)c(C(=O)NC[C@@H](C)c2c(C)noc2C)c1 151977591 OBNGQVNUYSOQHM-GFCCVEGCSA-N 286.375 3.442 0 50 CGAA Cc1ccc(C(=O)Nc2ccn(CC(F)(F)F)n2)cc1 154712201 PLWWDZCLHLVSGO-UHFFFAOYSA-N 283.253 3.006 0 50 CGAA CCc1cc(N[C@H](CC)c2nccs2)n2nccc2n1 72417844 ZJQCPXRNUPNLHJ-LLVKDONJSA-N 287.392 3.311 0 50 CGAA O=C(c1cn2c(n1)CCCC2)N1CCC[C@@H]1C1CCCC1 334444423 NFPYVTIJZYOCFX-OAHLLOKOSA-N 287.407 3.014 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@H]2c2cccnc2)nc1C 334561703 OJWRKVMQGSVFCG-INIZCTEOSA-N 281.359 3.071 0 50 CGAA COc1c(N)ccnc1-c1ccc(Cl)c(F)c1 215955516 YHHSYQUDEBUFIX-UHFFFAOYSA-N 252.676 3.132 0 50 CGAA COc1c(F)cc(-c2cccc3ccnn23)cc1F 72137164 FXJQRLLXTASEMY-UHFFFAOYSA-N 260.243 3.288 0 50 CGAA CS[C@H](C)CCN1CCCN(c2ccnc(C)c2)CC1 72162652 ABNHGDZPHWRDBP-OAHLLOKOSA-N 293.480 3.044 0 50 CGAA CCCCc1nc(CN(C)C[C@@H]2CCCO2)c(Cl)[nH]1 193674593 DXBOSNXIUQYJLU-NSHDSACASA-N 285.819 3.017 0 50 CGAA COc1cc(C(=O)N2CC=C(C)CC2)c2ccccc2n1 426489642 MUJCBRVHJOAZBJ-UHFFFAOYSA-N 282.343 3.036 0 50 CGAA Cc1nc(C)c(C)c(NC[C@@H]2CCN(c3ccccc3)C2)n1 92019431 DRUUDWQDKZRBFQ-INIZCTEOSA-N 296.418 3.340 0 50 CGAA CCc1ncc(C(=O)Nc2cccc(N(C)C)c2C)s1 181919507 ICAFDXFWOSTDON-UHFFFAOYSA-N 289.404 3.332 0 50 CGAA CCc1ccc(NC(=O)N(CCOC)CC2CC2)cc1 97447039 UURUVSOBWYEJSM-UHFFFAOYSA-N 276.380 3.139 0 50 CGAA Cc1nc(N[C@H]2CCC[C@@H](CO)C2)c2c(C)csc2n1 298156795 DDGHWXIPEIYWAU-NEPJUHHUSA-N 291.420 3.271 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 247243773 PQOUYGSVJAIICX-SMLCLMEVSA-N 299.414 3.028 0 50 CGAA CCCCCn1c[n+](Cc2ccccc2Cl)cn1 252495645 OUYHBXZSYYVDKE-UHFFFAOYSA-N 264.780 3.063 0 50 CGAA Cc1n[nH]c(C)c1-c1ccc([C@@H](C)N2CCOCC2)cc1 534654506 HPFNECHUDIWLNL-CQSZACIVSA-N 285.391 3.087 0 50 CGAA C[C@@H](NCc1cccc2nonc12)C1=CCCCC1 952863882 XDBDJGDMVBVFGV-LLVKDONJSA-N 257.337 3.201 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1ccc(C)c(F)c1F 952962888 GIICYFFOHAHFNW-JTQLQIEISA-N 251.276 3.064 0 50 CGAA CC(C)c1nccc(NC[C@]2(c3ccccc3)C[C@H](O)C2)n1 895595580 QXPMUOGFLOYTQF-RZDIXWSQSA-N 297.402 3.105 0 50 CGAA CN(C)c1cccc([C@H]2CCCN2CCOCC(F)F)c1 170605208 RCOFLORSMNOGLL-OAHLLOKOSA-N 298.377 3.171 0 50 CGAA CC1=CCCN(C(=O)Nc2cccnc2OC(C)C)C1 280874019 AJUJKRGAMXADJB-UHFFFAOYSA-N 275.352 3.053 0 50 CGAA CCc1csc(NCc2cncc(Br)c2)n1 702991207 DLDOIMNNEBITJV-UHFFFAOYSA-N 298.209 3.475 0 50 CGAA CN(Cc1ccccc1F)C(=O)CN1CCCCCCC1 302750354 WFCXKCQQQZGWIB-UHFFFAOYSA-N 292.398 3.050 0 50 CGAA C/C=C(\C)c1nnc(NC(=O)c2cccs2)s1 618228 PZILQNFQHIZPFY-XVNBXDOJSA-N 265.363 3.275 0 50 CGAA O=C1CN=C(c2ccccc2Cl)c2ccsc2N1 109739359 KGLZHWWTAHHNSI-UHFFFAOYSA-N 276.748 3.191 0 50 CGAA Cc1c(Cl)cccc1-c1nc(-c2ncccn2)no1 225592692 XECFZISWHSCZNU-UHFFFAOYSA-N 272.695 3.155 0 50 CGAA COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1 364524 KHRLUQKWYOOOKC-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA CC(C)CC1(C(=O)N[C@H](C)c2ccncc2F)CC1 338375897 OBZFPGFMFWRLOJ-LLVKDONJSA-N 264.344 3.224 0 50 CGAA O=C(O)c1csc(-c2ccc(Br)cc2)n1 23529006 FSXGZVXOAJEGDR-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA in-vitro Cc1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)cc1C 20168440 GTNBMOPAKKZKSY-HOTGVXAUSA-N 277.408 3.182 0 50 CGAA COc1cccc(-c2nn3c(CC(C)C)nnc3s2)c1 11278576 KVOBGIINHHRQBM-UHFFFAOYSA-N 288.376 3.060 0 50 CGAA C[C@@H](NC(=O)c1ccc2ccccc2c1)[C@H]1CCCO1 12383335 GCHPRUNLIFAFJV-MLGOLLRUSA-N 269.344 3.137 0 50 CGAA O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CC1 14002833 ZFZWVECQZPJTOY-UHFFFAOYSA-N 286.375 3.051 0 50 CGAA CC[C@]1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21 17194833 ODCHTCODQLEAGG-OAHLLOKOSA-N 272.373 3.323 0 50 CGAA Cc1ccc(CC(=O)Nc2ccnn2C(C)C)cc1F 19811263 RAXBHWDXYMWGLJ-UHFFFAOYSA-N 275.327 3.093 0 50 CGAA CC(C)C(=O)N[C@H](C)c1nc(-c2ccccc2Cl)no1 4998090 UVEASLHIWLGKDH-SECBINFHSA-N 293.754 3.223 0 50 CGAA CCSc1nnc(NC(=O)CCc2ccc(C)o2)s1 4384914 YXLGDQFVZDISEG-UHFFFAOYSA-N 297.405 3.123 0 50 CGAA CCC(=O)Oc1ccc(C(=O)NC2CCCCC2)cc1 4841825 PPPJUZKHASKHAY-UHFFFAOYSA-N 275.348 3.065 0 50 CGAA Cc1noc(C(=O)N[C@@H](C)c2ccccc2)c1Cl 6738119 HYOREJCLDMUYRS-QMMMGPOBSA-N 264.712 3.127 0 50 CGAA CC[C@H](Oc1ccccc1OC)C(=O)NC1CCCCC1 8041047 CXTBKDAULSIHCO-AWEZNQCLSA-N 291.391 3.302 0 50 CGAA CS[C@H](C)C(=O)Nc1ccc2sc(C(=O)O)cc2c1 237419752 VKVORXSRKBNLJN-SSDOTTSWSA-N 295.385 3.290 0 50 CGAA CCCCNC(=O)c1cc(F)ccc1Br 16159562 MPKWJFNGQIMVLE-UHFFFAOYSA-N 274.133 3.118 0 50 CGAA in-vitro COc1cccc([C@@H](C)C(=O)Nc2nccnc2C2CC2)c1 906418418 OMXVQTUBBFHPAH-LLVKDONJSA-N 297.358 3.105 0 50 CGAA CS[C@@H]1CCCC[C@@H]1N[C@H]1CCCc2c1cnn2C 300412443 TVRLPQZGCRSWMH-KCQAQPDRSA-N 279.453 3.061 0 50 CGAA Cc1cc(-c2nnc3n2[C@H](C(C)C)CC[C@@H](C)C3)on1 2100554983 JOGRVODQRXPDAT-PWSUYJOCSA-N 274.368 3.411 0 50 CGAA O=P(O)(COc1ccccc1)COc1ccccc1 295534 CFUIBPCMCATWCR-UHFFFAOYSA-N 278.244 3.330 0 50 CGAA CCC[C@@H](C)NC(=O)c1ccccc1Br 30349 CIIIQRFSPYZLAM-SECBINFHSA-N 270.170 3.368 0 50 CGAA COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 57682 IPRIGHIBTRMTDP-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro COC[C@H](C)NC(=O)C1c2ccccc2Oc2ccccc21 116279 WQXAKWGCQICCTF-LBPRGKRZSA-N 297.354 3.075 0 50 CGAA biogenic CCN(Cc1ccccc1)C(=O)c1ccc(NC(C)=O)cc1 434473 NNTMENFUXAVROO-UHFFFAOYSA-N 296.370 3.307 0 50 CGAA Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1 2582673 HMBUEMMYOIVIOM-UHFFFAOYSA-N 253.330 3.454 0 50 CGAA OC[C@@H]1Cc2ccccc2[C@]2(c3ccccc3)C[C@@H]12 104212271 NKHYBFKYBMPCFR-JCGIZDLHSA-N 250.341 3.157 0 50 CGAA COc1ccccc1C[C@@H]1C(=O)Nc2ccc(C)cc21 101016750 OXPXYTFPOMAABP-AWEZNQCLSA-N 267.328 3.282 0 50 CGAA Fc1cccc(COCc2ccc3c(c2)CNCCO3)c1 66323496 TVZSOAADKNLTST-UHFFFAOYSA-N 287.334 3.025 0 50 CGAA O=C(Nc1cnc2ccccc2c1)N1CCCCC1 4189325 XQJFXISZTFUGBQ-UHFFFAOYSA-N 255.321 3.253 0 50 CGAA CN(Cc1cccc2cc[nH]c12)C[C@@H]1CCc2nccn2C1 328656281 ZFTJHMGVXVRFGK-AWEZNQCLSA-N 294.402 3.059 0 50 CGAA O=C([C@@H]1CCCO1)N(Cc1ccsc1)c1ccccc1 155647806 OCMLRYNHVQOFCR-HNNXBMFYSA-N 287.384 3.460 0 50 CGAA c1cc(C2CCN(Cc3ccc4c(c3)OCO4)CC2)ccn1 72420102 QTXMQHPWPDHGCP-UHFFFAOYSA-N 296.370 3.190 0 50 CGAA Cc1[nH]nc(C(=O)N2CC3(CCCC3)[C@H]2C(C)C)c1C 334765272 FUGMFHNRSVICAU-CQSZACIVSA-N 275.396 3.067 0 50 CGAA c1cc(C2CCCC2)nc(NC[C@@H]2CCCCO2)n1 71747154 YJMASQIMKZWBGX-ZDUSSCGKSA-N 261.369 3.115 0 50 CGAA CCC[C@@H](C)N1CC[C@@H](CN(C)Cc2scnc2C)C1 241776878 RTGXLNOPCGDEMK-HIFRSBDPSA-N 295.496 3.394 0 50 CGAA OCCCC[C@@H]1Nc2ccccc2[C@H]2OCCC[C@H]12 196194481 RLBKKYLQUCKGNH-VNQPRFMTSA-N 261.365 3.111 0 50 CGAA Cc1cccc2oc(CNC(=O)Cc3cccs3)nc12 222924463 NFBYGQNZCWEWOX-UHFFFAOYSA-N 286.356 3.057 0 50 CGAA CO[C@H]1CCN(C(=O)C2(c3ccccc3)CCCCC2)C1 223774165 VBUIJWQMQYNRAK-INIZCTEOSA-N 287.403 3.136 0 50 CGAA CCCOc1cccc(-c2ccc(CNC(C)=O)cn2)c1 426546169 LQYHZJJMKWKIDA-UHFFFAOYSA-N 284.359 3.174 0 50 CGAA CSC[C@H]1CCCN(c2ncnc3cc(F)ccc23)C1 95368233 UVKVYIHPAYSPAQ-NSHDSACASA-N 291.395 3.348 0 50 CGAA CCc1cc(N[C@@H](c2nc(C3CC3)no2)C(C)C)ncn1 95354512 ZRFVQNHYMMBAAS-CYBMUJFWSA-N 287.367 3.109 0 50 CGAA Cc1cccnc1C[C@@H](C)N(C)Cc1[nH]nc(C)c1Cl 97578427 HNMXJJVZLWOMRQ-LLVKDONJSA-N 292.814 3.138 0 50 CGAA O=C(Nc1ccc(C2CCCCC2)cc1)N1CC[C@@H](O)C1 96136582 AVFJXJCFOJFSBI-MRXNPFEDSA-N 288.391 3.333 0 50 CGAA O=C1N[C@@H]2CCCC[C@@H]2N1Cc1ccccc1Cl 601009085 LVIZLOZXRWBAEH-OLZOCXBDSA-N 264.756 3.176 0 50 CGAA O=C(C[C@H]1CCOC1)NCC1(c2ccccc2)CCCC1 351513942 NQEGTYSQEKNVHU-OAHLLOKOSA-N 287.403 3.041 0 50 CGAA c1cc([C@@H]2CCCN(c3ncnc4[nH]ccc34)CC2)ccn1 1875287187 XWHSXMGPXWABSM-CYBMUJFWSA-N 293.374 3.127 0 50 CGAA C[C@@H]1[C@@H](CN2CCO[C@@H](c3ccccc3)CC2)C1(F)F 1875392457 CWJKOVXGWVPXFN-BPLDGKMQSA-N 281.346 3.351 0 50 CGAA Cc1cn2c(CN(C)C(=O)OC(C)(C)C)c(C)nc2s1 170623213 CZWLVWOBJQHKQU-UHFFFAOYSA-N 295.408 3.380 0 50 CGAA CCS[C@H]1CCCC[C@@H]1NCc1noc(C2CC2)n1 170605257 JTPBZVYLMXYIBI-RYUDHWBXSA-N 281.425 3.101 0 50 CGAA Cc1cc(C(=O)N2CCc3nc(F)ccc32)cc(C)c1F 585122509 RUJSOJQFECBHRP-UHFFFAOYSA-N 288.297 3.180 0 50 CGAA CC1(C)CN(Cc2cncs2)CC2(CCCC2)O1 191225044 DKTFOPFYZWVXNN-UHFFFAOYSA-N 266.410 3.067 0 50 CGAA CC(C)c1nnc2n1C[C@H](NC[C@H](C)c1ccccc1)CC2 194338631 NKAQSTVHNFSUAO-GOEBONIOSA-N 298.434 3.110 0 50 CGAA Cc1nc(NC2CC(C)(C)C2)cc(-c2cccnc2)n1 664629916 YEYVLAPUKCDCCJ-UHFFFAOYSA-N 268.364 3.448 0 50 CGAA COc1ccccc1[C@@H]1NC(C)(C)C(=O)N1c1ccccc1 666180964 UGBZZGOTEDDUAG-MRXNPFEDSA-N 296.370 3.109 0 50 CGAA COc1cc(C)c(-c2cnc3c(c2)CCN3C)cc1C 1875244720 QXYIBPSGABZNSK-UHFFFAOYSA-N 268.360 3.366 0 50 CGAA CCCc1cc(C(=O)Nc2ccnn2C(CC)CC)no1 1529114966 VGUGOQMYRCELDT-UHFFFAOYSA-N 290.367 3.437 0 50 CGAA Clc1cccc(-c2noc(-c3ccncc3)n2)c1 109470046 CCEVEKMWYMPNSE-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA CCC1(C(=O)Nc2n[nH]c3c(Cl)cccc23)CC1 676477038 AJTFINCLBROOAE-UHFFFAOYSA-N 263.728 3.345 0 50 CGAA CCC(=O)N1CCC[C@H](CCc2cccc(OC)c2)C1 12571866 HCNQDYUFWICXOP-OAHLLOKOSA-N 275.392 3.276 0 50 CGAA C/C(Cl)=C/Cc1c(C)[nH]c2ccc(C(=O)O)cc2c1=O 12662338 KGYOYHPBTMZDKD-BAQGIRSFSA-N 291.734 3.220 0 50 CGAA biogenic CC(C)CCN1CC[C@H](NC2CCCCC2)CCC1=O 14992880 IHUAAXDVRRRELV-MRXNPFEDSA-N 280.456 3.336 0 50 CGAA CC(C)c1noc(-c2ccc(N[C@@H]3CCSC3)nc2)n1 19113285 KENYMVQDSKZNRH-LLVKDONJSA-N 290.392 3.172 0 50 CGAA COc1cc(CNCCc2ccccc2F)cc(OC)c1 19720746 BYMQNMVCFOAASI-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA Cc1onc(-c2cccc(Cl)c2F)c1C(=O)O 160112146 RURIHRGWZUTCDW-UHFFFAOYSA-N 255.632 3.141 0 50 CGAA CCC(=O)Nc1nn(CC)c2nc3ccc(C)cc3cc12 2446293 VHNDVEGQAMRCCL-UHFFFAOYSA-N 282.347 3.261 0 50 CGAA Cc1cccc(NC(=S)Nc2cc(F)cc(F)c2)n1 4741384 UCFAXWXPZFFXJU-UHFFFAOYSA-N 279.315 3.477 0 50 CGAA Cc1nc2cc(-c3cncc(C(=O)O)c3)ccc2s1 1241802742 ZHLACJLTWNYKDJ-UHFFFAOYSA-N 270.313 3.365 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccccc2F)c1 128350 QSBFJSGDJPITJZ-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CCc1cccc(CC)c1NC(=O)c1ccncc1 145167 KGCWLIXFYUOSRS-UHFFFAOYSA-N 254.333 3.459 0 50 CGAA C[C@H](c1cccs1)N(C)C(=O)[C@H]1CCC[C@@H](C(=O)O)C1 224575677 JCZCBEFJTFODEQ-GRYCIOLGSA-N 295.404 3.159 0 50 CGAA COc1ccccc1CN(C)C(=O)Nc1ccccc1 9218506 UEYJHZLDSCYTPM-UHFFFAOYSA-N 270.332 3.359 0 50 CGAA COc1ccccc1C[C@H](C)NCc1c(C)noc1C 37778634 UCEYJPSLVMLNKX-NSHDSACASA-N 274.364 3.021 0 50 CGAA O=C([C@H]1CC12CCCC2)N1CCCC[C@H]1c1cc[nH]n1 336474908 FMFKDZPPEJRDFK-OCCSQVGLSA-N 273.380 3.044 0 50 CGAA Cc1ccc([C@]2(C)CCN(c3nccn4cncc34)C2)cc1 2325855278 QEIUFVBJHXQMPE-GOSISDBHSA-N 292.386 3.206 0 50 CGAA CCC[C@H](C)NS(=O)(=O)c1c(C)cc(C)cc1C 30362 QISAWUNBCUVJIV-ZDUSSCGKSA-N 269.410 3.079 0 50 CGAA O=C(NCCc1c[nH]c2ccccc12)c1ccccc1 51336 KTEDBFKQSUUOQJ-UHFFFAOYSA-N 264.328 3.140 0 50 CGAA biogenic CCSc1ccc(NC(=O)c2cccnc2)cc1 381863 UJUANXUJFDDEQR-UHFFFAOYSA-N 258.346 3.446 0 50 CGAA Cc1ccc(-c2nc(-c3cccnc3)no2)cc1C 461970 PTTDSJSLTCEKHX-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA O=C(Nc1ccccc1Cc1ccccc1)[C@@H]1CCCO1 1056500 YBYDEJNFAXBWCO-KRWDZBQOSA-N 281.355 3.395 0 50 CGAA O=C1CSC(=O)N1c1ccc(Cl)c(Cl)c1 1207047 KXVGKOUORWHOBS-UHFFFAOYSA-N 262.117 3.193 0 50 CGAA O=C(Nc1ccc(F)c(F)c1F)c1ccc(F)cc1 2650468 FLAGVBPMPVDZKO-UHFFFAOYSA-N 269.197 3.495 0 50 CGAA CCCCc1n[nH]c(SCC(=O)c2ccccc2)n1 2759536 DBDVNJWMPWCYOX-UHFFFAOYSA-N 275.377 3.122 0 50 CGAA CON(C)C(=O)CCSc1ccc(C(C)C)cc1 225794705 GWKYWEXFBYLTRF-UHFFFAOYSA-N 267.394 3.312 0 50 CGAA Cc1cc(C(=O)N2Cc3ccccc3C[C@@H]2C)ns1 346047377 XTEQYDOOELMALA-JTQLQIEISA-N 272.373 3.039 0 50 CGAA Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Cl 10119518 TVHIYGOKPIYIHI-UHFFFAOYSA-N 290.706 3.024 0 50 CGAA CN1[C@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1)C2 100537405 XWGMSARSNQYGGL-STQMWFEESA-N 279.767 3.122 0 50 CGAA COc1cccc2c(=O)c(Cc3ccccc3)c(C)[nH]c12 64527398 ZEBCALAVOGKIJZ-UHFFFAOYSA-N 279.339 3.436 0 50 CGAA C[C@H](Cc1ccccn1)N(C)Cc1nc2ccccc2n1C 65382558 GBYUCTNYSUYQPC-CQSZACIVSA-N 294.402 3.031 0 50 CGAA CCCCOc1ccc(CN2CCC[C@H](CO)C2)cc1 23281575 YVIWHNNMHVYXMF-INIZCTEOSA-N 277.408 3.070 0 50 CGAA CC(C)c1cccc(Cn2cc(-n3cccc3)cn2)n1 120349172 NLYMQENPYGUCLN-UHFFFAOYSA-N 266.348 3.241 0 50 CGAA COC1(c2noc(-c3ccccc3Cl)n2)CCOCC1 331622806 GYIFWZHCJQJMHB-UHFFFAOYSA-N 294.738 3.042 0 50 CGAA C[C@@H](c1cccc(-c2ccccc2C(N)=O)c1)N(C)C 65462962 WBSKBCPAWXZMOP-LBPRGKRZSA-N 268.360 3.075 0 50 CGAA O=C(Nc1ccccc1)C(C(F)(F)F)C(F)(F)F 2354470 XPIFVEYZDUPYEC-UHFFFAOYSA-N 271.160 3.366 0 50 CGAA biogenic CC(C)Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 36559396 HEYRDOQWHSJHAZ-UHFFFAOYSA-N 295.338 3.270 0 50 CGAA Clc1ccccc1OC1CCN(c2cnccn2)CC1 77287216 JOPVGBLDLXTXCS-UHFFFAOYSA-N 289.766 3.178 0 50 CGAA Cc1cc(F)ccc1CN(C)C(=O)c1cncnc1C1CC1 456035257 IWRFGCHOBINSPA-UHFFFAOYSA-N 299.349 3.074 0 50 CGAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N)cc2)cc1 40451228 IQKYKZPHTUXGGU-GFCCVEGCSA-N 283.327 3.005 0 50 CGAA Nc1cccc(C(=O)N2CCSC[C@@H]2c2ccccc2)c1 178384130 MSEDWAXKFIEJEF-MRXNPFEDSA-N 298.411 3.199 0 50 CGAA CC[C@H](C(=O)N1CC(Oc2ccc(C)cc2)C1)n1cccc1 426535179 NZMBVUYWFHTLOI-QGZVFWFLSA-N 298.386 3.037 0 50 CGAA CC1(C)O[C@@H]2[C@@H](C[C@@H]3CC[C@H]4[C@@]32C[C@H]2CCC(=O)[C@@]42C)O1 257356774 KDKWOMICLPCFGQ-YFDZALELSA-N 290.403 3.312 0 50 CGAA Cc1ccccc1-n1cc(CN2C[C@H]3CC[C@H]2C3)cn1 648003022 BAZGEAHBDUQWKE-HOCLYGCPSA-N 267.376 3.165 0 50 CGAA Cc1cc2cnccc2cc1OC[C@@H]1C[N@@]1CC1CC1 1875379154 NVFVNUCNBQLKHY-QFBILLFUSA-N 268.360 3.016 0 50 CGAA COCCN1CCC(Nc2ccnc3ccc(C)cc23)CC1 185541766 AIVMHKBFSTZQOP-UHFFFAOYSA-N 299.418 3.066 0 50 CGAA Fc1ccc(F)c([C@@H]2CCCN(Cc3cncnc3)C2)c1 188044440 CGZMRVTXPDQCPK-CYBMUJFWSA-N 289.329 3.134 0 50 CGAA CC1(CNC(=O)c2cn(C(C)(C)C)nn2)CCCCCC1 190021411 AAXTWXPBTLQQRB-UHFFFAOYSA-N 292.427 3.123 0 50 CGAA CC[C@@H](C(=O)O)N1CCC[C@H](c2ccccc2)CC1 191416702 QOALGOHAPASWNV-GJZGRUSLSA-N 261.365 3.119 0 50 CGAA Cc1cnc(SC[C@@H]2CCC[C@@H](C)C2)nc1O 582976891 XFCAEZNZTWDIJO-MWLCHTKSSA-N 252.383 3.409 0 50 CGAA CC1(C)C[C@]1(CNc1nc(C(=O)O)co1)c1ccccc1 1506431713 WKAXTWUBEDEKJR-INIZCTEOSA-N 286.331 3.153 0 50 CGAA Cc1cc(-n2cccc2C=O)ccc1Br 3676306 YQAQFRXRIAKHIY-UHFFFAOYSA-N 264.122 3.361 0 50 CGAA in-vitro O=C(O)CN1CCCCC[C@H]1c1ccc(Cl)cc1 238155152 KMVMHPPDCGEEOZ-ZDUSSCGKSA-N 267.756 3.342 0 50 CGAA C[C@H](Oc1cccc(C(F)(F)F)c1)c1ccnc(N)n1 3017401 WZJSFYKLXLMNSM-QMMMGPOBSA-N 283.253 3.218 0 50 CGAA COC(=O)c1ccccc1NC(=O)CC1CCCCC1 859110 RLVZRQSDBLOFDE-UHFFFAOYSA-N 275.348 3.382 0 50 CGAA COc1ccc(NC(=O)CC(C)C)c2cccnc12 15840675 OSBLVSJGMNPZIC-UHFFFAOYSA-N 258.321 3.228 0 50 CGAA Cc1cc(C)cc(NS(=O)(=O)Cc2ccc(F)cc2)c1 16579712 FBTFAWPQNBCZGB-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA FC1(F)CCN(c2cccnc2Br)CC1 169725558 MHRWMVRLGPWMMD-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 4484398 PNPLXDJIYLEQKU-BLLLJJGKSA-N 283.327 3.162 0 50 CGAA CCC(=O)c1ccccc1OCCNCc1ccco1 4870011 FNWPZVDOKWGBOJ-UHFFFAOYSA-N 273.332 3.041 0 50 CGAA CCOc1ccc(C(=O)N2CCCCCCC2)cc1 6698586 AUCBKILAMWYVTA-UHFFFAOYSA-N 261.365 3.492 0 50 CGAA Clc1cnccc1-c1nccn1CC[C@@H]1CCCOC1 1857700147 AGBAZCCBNHPDSD-LBPRGKRZSA-N 291.782 3.415 0 50 CGAA COc1ccc(Cl)cc1NC(=O)CN1CCCCCC1 2660610 GPXUPTGDYDNUQV-UHFFFAOYSA-N 296.798 3.163 0 50 CGAA Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)c2ccc(CN)o2)C1 237576879 OONKTZZHPYQJPQ-KBPBESRZSA-N 298.386 3.065 0 50 CGAA C[C@@H](C(=O)NCCc1ccc2c(c1)CCO2)c1ccccc1 252536507 ITFUFVLJNMIAIO-CQSZACIVSA-N 295.382 3.084 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3ccsn3)cc2)c1C 1274417070 HMGYMMHJUQUELT-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA CCCCN(C)CCOc1ccccc1OCC 3000608 OAYLZHOWNGBAPB-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccccc2)on1 35511324 OGFSPKBOGLMIPM-CYBMUJFWSA-N 271.320 3.352 0 50 CGAA FC(F)(F)c1ccnc(-c2cccc3c2CCNC3)c1 71771723 AJJJSAIFJAMFRI-UHFFFAOYSA-N 278.277 3.413 0 50 CGAA O=C(c1ccc(Cl)s1)N1CCC[C@H](c2ncc[nH]2)C1 75555370 GPBHOYOONZMMPM-VIFPVBQESA-N 295.795 3.144 0 50 CGAA CC[C@H](C)c1ccc(-c2cn(C)nc2C(=O)O)cc1 534654443 FFUUDYUPBGSPAR-JTQLQIEISA-N 258.321 3.299 0 50 CGAA CC(C)OC1CCC(N[C@@H]2CCOC23CCCC3)CC1 903126460 BYLKXVFUJCJMNP-UYSNPLJNSA-N 281.440 3.414 0 50 CGAA CCCN(CC1CCCCC1)C(=O)NCC(C)(C)C(=O)O 2325752267 SVBDMZOKQBEQDZ-UHFFFAOYSA-N 298.427 3.099 0 50 CGAA COc1ccc(NC(=O)C[C@]23CCC[C@H]2C3)c(F)c1 2325791541 NCDJIXMLIYJHPF-ZUZCIYMTSA-N 263.312 3.353 0 50 CGAA O=C(c1cccc(Cl)c1)N1CCN(C2CCCC2)CC1 285061 QVGTVIZRCOYFSO-UHFFFAOYSA-N 292.810 3.040 0 50 CGAA Cc1ccc(-c2csc3nc(C)cc(C)[n+]23)cc1 390800 ZEMHNIDZJGMEPE-UHFFFAOYSA-N 255.366 3.474 0 50 CGAA CCOC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1 465041 PNNCBKMOHQLOIJ-UHFFFAOYSA-N 295.423 3.149 0 50 CGAA Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1 572604 RZRPPZWEPMDGEI-UHFFFAOYSA-N 266.344 3.194 0 50 CGAA NCCc1ccc(-c2ocnc2Cc2ccccc2)cc1 2356140980 TYUZPTYOLAITCU-UHFFFAOYSA-N 278.355 3.434 0 50 CGAA COc1c(C)cc(Nc2cnccc2C(=O)O)cc1C 2356143557 MOMHQTLIKHCUHK-UHFFFAOYSA-N 272.304 3.149 0 50 CGAA CCN(CC)CCOCCOc1c(C)cccc1Cl 2895666 ASPHALABLCPUMB-UHFFFAOYSA-N 285.815 3.386 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccccc2F)c1C 4866407 ZEEHVUYPOUMALF-UHFFFAOYSA-N 287.290 3.173 0 50 CGAA CC(C)CCNC(=O)c1ccc(CN2CCCC2)cc1 10328704 WRCNPIQUNGJELY-UHFFFAOYSA-N 274.408 3.058 0 50 CGAA Cc1nn2c3c(cnc2c1-c1ccc(F)cc1)C(=O)CCC3 9303035 IJXVTHQKMJSJMP-UHFFFAOYSA-N 295.317 3.363 0 50 CGAA COc1ccc2[nH]c(COc3ccc(F)cc3)nc2c1 21658784 DSZVKVKZQJRPGS-UHFFFAOYSA-N 272.279 3.290 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1cccc(Cl)c1 100115151 GPVNZSVLBPWQEO-UHFFFAOYSA-N 250.603 3.044 0 50 CGAA Cc1cccc(CN(C)[C@@H](C)Cc2ncccc2C)n1 65372096 ZEFIQJAOGHDACO-HNNXBMFYSA-N 269.392 3.156 0 50 CGAA Cc1nc(CCN2CCC[C@@H]2c2cccnc2)cs1 346973973 IRRMKMAIZMNAQG-OAHLLOKOSA-N 273.405 3.226 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1 102315378 YZPOFGUAYMVABJ-AJNGGQMLSA-N 299.370 3.073 0 50 CGAA CC(C)N(Cc1ccccc1Cl)C(=O)Cc1c[nH]cn1 55227471 GNYFGDMSWAUJGV-UHFFFAOYSA-N 291.782 3.043 0 50 CGAA CN(Cc1cc(F)ccc1F)C[C@H](O)c1ccccc1 23280096 GGLRKBLPRBJMIM-INIZCTEOSA-N 277.314 3.130 0 50 CGAA CC[C@@H]1CCCCN1CC(=O)Nc1cccc(C)c1 119987707 FZQRUMPNSSGRQJ-OAHLLOKOSA-N 260.381 3.198 0 50 CGAA Cc1cc2nccc(-c3ccc(OCCCF)cc3)n2n1 5697975 WHBYYHZQEXJITP-UHFFFAOYSA-N 285.322 3.443 0 50 CGAA O=C(N[C@@H]1CCCc2c[nH]nc21)c1ccc2c(c1)CCC=C2 329175402 MAQYZMFHVKUDPJ-MRXNPFEDSA-N 293.370 3.177 0 50 CGAA c1csc(-c2noc(-c3ncoc3[C@@H]3CCCO3)n2)c1 329687501 AODWVAXCXUMIAY-QMMMGPOBSA-N 289.316 3.305 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ccncc2)CC1 71255374 GQOGIYJQPWKVED-UHFFFAOYSA-N 262.353 3.196 0 50 CGAA O=C(N1CCCC1)N1CCCCC[C@@H]1c1ccco1 72169295 TUJIFUSBNSJXKD-CYBMUJFWSA-N 262.353 3.413 0 50 CGAA O=C([C@@H]1[C@H]2CCC[C@H]21)N(Cc1ccsc1)C1CC1 241653380 PUPHGWKRSRKGDK-WDNDVIMCSA-N 261.390 3.285 0 50 CGAA Cn1ccc2c(-c3ccc(C(=O)NC4CC4)cc3)ccnc21 72423294 DTRLUVIGUUOKGB-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA Cc1cc(Cl)cc(C)c1CN1CCCC[C@H]1C(=O)O 263427201 QZDJLLTXKHYNGJ-AWEZNQCLSA-N 281.783 3.396 0 50 CGAA O=C(Nc1cccc(F)n1)c1cccc(-n2cccc2)c1 160580077 JEGOJFYQJYHMQM-UHFFFAOYSA-N 281.290 3.264 0 50 CGAA CCN(Cc1ccccc1)c1cc([C@H]2CCOC2)ncn1 426724054 VZCMZQWOZNFPPP-HNNXBMFYSA-N 283.375 3.007 0 50 CGAA Cc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)nn1C 426528124 WJBSZFBTJNJEAZ-ZDUSSCGKSA-N 284.407 3.337 0 50 CGAA COC(=O)c1cc(F)cc(-c2ccccc2OC)c1 97756965 YHNKATKCDNNZHJ-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CCc1nc(N2CCC[C@](C)(c3ccccc3)C2)no1 95392848 MRXXKCSWWYYNAP-INIZCTEOSA-N 271.364 3.190 0 50 CGAA Cc1cccc(OC2CN(C(=O)c3ccc(F)c(C)c3)C2)c1 91649901 PNLPRDSVHUBTAD-UHFFFAOYSA-N 299.345 3.346 0 50 CGAA CC[C@@H](Nc1nc2c(s1)c(C)nn2C)c1nccs1 96179845 YRDMWPSRHWYASI-MRVPVSSYSA-N 293.421 3.358 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@@H]2N=NN(c3ccccc3)[C@@H]21 239297223 DTOWKPOLEWHJNG-GTDBDLECSA-N 251.333 3.453 0 50 CGAA Cc1cccn2c(F)c(C(=O)N3CCCCCCC3)nc12 97425117 RMQSXAWTZWLSPZ-UHFFFAOYSA-N 289.354 3.188 0 50 CGAA Cc1cccc(CC(=O)N2CCCCC[C@H]2c2ncon2)c1 184142852 FFEZWBIMMVVILD-HNNXBMFYSA-N 299.374 3.064 0 50 CGAA Cc1nccn1CCCN(C)CCn1ccc2ccccc21 252482331 DDAORQGIFUOAAK-UHFFFAOYSA-N 296.418 3.168 0 50 CGAA CN(Cc1cccc2ncccc12)C[C@H]1CC[C@H](O)CC1 257372090 KWYICSPMXHYLAW-KOMQPUFPSA-N 284.403 3.218 0 50 CGAA CCOC(=O)C1(C)CCC(NCc2ccccc2)CC1 261508849 XOZANGQIOBMEEE-UHFFFAOYSA-N 275.392 3.288 0 50 CGAA CCc1nc2c(C)csc2c(=NCc2ccc(O)cc2)[nH]1 1875334351 KUUDKBRAFZENAP-UHFFFAOYSA-N 299.399 3.302 0 50 CGAA CCOc1ccc(C(=O)CCC(=O)O)c2ccccc12 71451033 LJODDQYOYNXWMQ-UHFFFAOYSA-N 272.300 3.286 0 50 CGAA C=CC(=O)Nc1cccc(C(=O)N[C@H]2CCCC[C@H]2C)c1 864448124 QURIGIFEPRXQDJ-DOMZBBRYSA-N 286.375 3.120 0 50 CGAA CSC[C@H](C)C(=O)Nc1cccc(-c2ncc(C)[nH]2)c1 585130976 HLYKDQXGODDODL-JTQLQIEISA-N 289.404 3.323 0 50 CGAA C[C@H]1CC(=O)C[C@H](C2CC2)N1C(=O)c1ccoc1C1CC1 585125569 XIQLMWKKGAHNKA-ZUZCIYMTSA-N 287.359 3.129 0 50 CGAA CNC(=O)/C(Cl)=C(/Cl)C(Cl)=C(Cl)Cl 3075359 ANQHRIABPIYZCR-RQOWECAXSA-N 283.369 3.307 0 50 CGAA CCNCCOc1ccc(Br)cc1Cl 6702743 CUGDATRJYAEKFC-UHFFFAOYSA-N 278.577 3.091 0 50 CGAA CSCCNC(=O)c1oc2ccc(C)cc2c1C 11949539 PGLHFNOVJHBHTR-UHFFFAOYSA-N 263.362 3.142 0 50 CGAA O=c1[nH]c(Cc2ccccc2)nc2c1oc1ccccc12 18106619 JMQVNCVXXWGYTA-UHFFFAOYSA-N 276.295 3.260 0 50 CGAA aggregator CCCN1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 6698951 DDOWYPPCJGFNHQ-UHFFFAOYSA-N 299.777 3.039 0 50 CGAA O=C(Nc1nnc(C2CC2)s1)c1cccc(Cl)c1 6251125 XLRFVDWHEBTTOC-UHFFFAOYSA-N 279.752 3.321 0 50 CGAA COc1ccccc1CNC(=O)Cc1ccccc1Cl 3614785 WQNSRMOFXVUZBS-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA C[C@H](N)c1ccc(-c2nc([C@H]3CCO[C@H](C)C3)no2)cc1 841827759 RPDJYTKQYVZVOU-SUNKGSAMSA-N 287.363 3.039 0 50 CGAA C[C@@H](CC(=O)NC[C@H]1C[C@@H](C)O[C@H]1C)c1ccc(F)cc1 408520951 CMJIOXDEZBWZAC-SFDCQRBFSA-N 293.382 3.249 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCCCCC2)c(C)c1 8495506 LCFWJFWJONDAQH-OAHLLOKOSA-N 275.392 3.473 0 50 CGAA CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3ccccc3O)[C@H]1[C@@H]2C 100043475 GJLCIUAVBPZOAT-LFYPYMNQSA-N 288.387 3.291 0 50 CGAA Cc1ccc2cc(CN[C@H](CO)C(C)(C)C)ccc2n1 194632718 YOEZQSHQUAOKFJ-MRXNPFEDSA-N 272.392 3.040 0 50 CGAA c1cc(CN2CC[C@@H]2C2CC2)cc(-c2cncnc2)c1 2325788439 GQCDUZDARWRKGA-QGZVFWFLSA-N 265.360 3.128 0 50 CGAA CCOc1ccc(NC(=O)C2[C@H]3CCCC[C@H]23)cc1 219553 YFJDEGYFEBEHNC-KBPBESRZSA-N 259.349 3.460 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2ccccc2C)c1 309450 FQNOLMRRMKNBGL-UHFFFAOYSA-N 284.384 3.430 0 50 CGAA Nc1ccccc1OCCCCCOc1ccccc1N 2170652 HSXOPVQWOCZEEG-UHFFFAOYSA-N 286.375 3.479 0 50 CGAA CCOc1cc(C=O)ccc1OC(=O)c1cccs1 2388875 XWUSMUFRTPJYOJ-UHFFFAOYSA-N 276.313 3.179 0 50 CGAA Cc1ccccc1C(=O)Nc1ccc2oc(=O)ccc2c1 3207671 VPWZHEDSUBVXAU-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA O=C(Cc1cccs1)NC12CC3CC(CC(C3)C1)C2 4845427 XDSXHOFLOQCIAD-UHFFFAOYSA-N 275.417 3.376 0 50 CGAA Cc1cccc(CSc2nnc3ccccn23)c1 4867728 GACLPIYWPBTUCI-UHFFFAOYSA-N 255.346 3.330 0 50 CGAA CC(=O)Nc1ccccc1OCCOc1ccccc1 7895510 XPDVCUMMDMEOFS-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA O=C(Nc1ccccc1)OC[C@H]1COc2ccccc2O1 8816474 HDAXTHAFMDYXCZ-CYBMUJFWSA-N 285.299 3.075 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)[C@@H](Cc2ccccc2)C1 26898612 UXRKAOUQKRGROB-AWEZNQCLSA-N 289.375 3.055 0 50 CGAA Cc1ccc(-c2nccn2Cc2cn(C)nc2C)cc1C 67787634 HPCYXQKOMPHYDP-UHFFFAOYSA-N 280.375 3.257 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H](C)[C@@H]1C 22205467 RJBPGPJRMXKQEX-GRDNDAEWSA-N 275.392 3.195 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C)cc1 28580358 LPVLHSPGEGXYMK-UHFFFAOYSA-N 275.373 3.129 0 50 CGAA CN(C[C@@H]1CCCCO1)C(=O)c1cc(O)c2ccccc2c1 252484580 FZPPLGOJXAUPSW-HNNXBMFYSA-N 299.370 3.187 0 50 CGAA O=C1c2ccccc2[C@@H]2c3[nH]c4ccccc4c3CCN12 188113 IYYMNCLQZDBJKO-QGZVFWFLSA-N 274.323 3.269 0 50 CGAA C1=C[C@H]2C[C@@H]1C[C@H]2c1nc(CCc2ccccc2)n[nH]1 65395847 XTGIWOKXIDKANP-QLFBSQMISA-N 265.360 3.270 0 50 CGAA COc1ccc(CNc2nc(C)cs2)cc1OC 36750325 LJLDCWXIOVZZJB-UHFFFAOYSA-N 264.350 3.081 0 50 CGAA COCC(=O)N(C)Cc1ccc(Oc2ccccc2)cc1 77565514 HKLGBDCTEAIOKB-UHFFFAOYSA-N 285.343 3.084 0 50 CGAA CCOC1CC(c2nc(-c3ccsc3)no2)C1 287513007 ZEOYAUKJSJDTCZ-UHFFFAOYSA-N 250.323 3.081 0 50 CGAA Cn1ccc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21 40267121 GMEPHSPEANRYPI-UHFFFAOYSA-N 298.371 3.160 0 50 CGAA Cc1cc(CC(C)(C)C(=O)O)ccc1Br 238856317 VLBOLTHKNRPUPC-UHFFFAOYSA-N 271.154 3.411 0 50 CGAA CCCCn1ccnc1[C@@H]1CCCN(C(=O)OC(C)C)C1 95523491 WRHMQOGELWLDGE-CQSZACIVSA-N 293.411 3.408 0 50 CGAA COC(=O)c1ccc2c(Cl)nc(Cl)cc2c1 95631130 DYFVNCAXJKWGHH-UHFFFAOYSA-N 256.088 3.328 0 50 CGAA CCSCCC(=O)N(C)Cc1cnc2ccccc2c1 244594153 DHKOMNLGFOXIQN-UHFFFAOYSA-N 288.416 3.336 0 50 CGAA Cc1ccccc1SCC(=O)N(C)C1CCSCC1 252499248 RXTVZKGYERYIKA-UHFFFAOYSA-N 295.473 3.441 0 50 CGAA Cc1ccsc1CNc1ccc(Cn2ccnc2)cn1 351546965 UWXZBDUYOAHISQ-UHFFFAOYSA-N 284.388 3.308 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)C[C@@H](C)n1ccnc1C 299778586 GREVDTCBRPQAOB-GFCCVEGCSA-N 289.379 3.093 0 50 CGAA CN1CCCCC[C@@H]1c1n[nH]c(Cc2cccs2)n1 823778677 UZVAZVIDKOCUHV-GFCCVEGCSA-N 276.409 3.004 0 50 CGAA c1ccc(N=c2[nH]nc(-c3c[nH]c4ccccc34)o2)cc1 585145598 HADAASWOMBHDKP-UHFFFAOYSA-N 276.299 3.383 0 50 CGAA CCCc1onc(-c2ccc(Cl)o2)c1C(=O)O 675057314 AFLQXLLXSQKJGD-UHFFFAOYSA-N 255.657 3.239 0 50 CGAA CC(C)(CCO)CNCc1cc2ccnc(Cl)c2s1 585137237 NOQNIUPEMYURHZ-UHFFFAOYSA-N 298.839 3.448 0 50 CGAA CCC(CC)CN(CC)C(=O)c1cc(C(F)F)[nH]n1 585135677 VXTIIQSIJUBGEJ-UHFFFAOYSA-N 273.327 3.246 0 50 CGAA O=C(Nc1ccc2ccccc2c1)[C@H]1CC2(CC2)CO1 1875306357 BJWJMEUJPASMQA-OAHLLOKOSA-N 267.328 3.347 0 50 CGAA Cn1c(N2CCC[C@@](C)(C(F)(F)F)C2)nc2cnccc21 1875299710 SZUBRGJPNZNUKY-CYBMUJFWSA-N 298.312 3.137 0 50 CGAA CCOC(=O)C(F)(F)c1ccc(Br)cc1 40541276 PUGCVZGUQPOVQF-UHFFFAOYSA-N 279.080 3.104 0 50 CGAA in-vitro C[C@H](c1nc(COCc2ccccc2)no1)C1CC1 273875708 ODKUUKHOKQCXNU-NSHDSACASA-N 258.321 3.300 0 50 CGAA C[C@@H]1CCCCN1C[C@@H]1CCCN(C2CCC2)C1 170590927 MRFJFBMVMXMZCK-CABCVRRESA-N 250.430 3.125 0 50 CGAA Cc1nc(C)c(NC(=O)[C@@H]2CCCc3cccnc32)s1 170614889 ZJAJEJIXKFKDQN-GFCCVEGCSA-N 287.388 3.214 0 50 CGAA CCN(C(=O)c1c(F)ccc(F)c1F)c1ccncc1 170600130 ZVUHCBXIHOHKKI-UHFFFAOYSA-N 280.249 3.166 0 50 CGAA CC1=CC[C@H]2CN(C(=O)Cc3cccs3)C[C@H]2C1 1074575141 XZTBYGUQVZKLTG-QWHCGFSZSA-N 261.390 3.105 0 50 CGAA c1cc(-c2cn(CC3CCNCC3)nn2)cc(C2CCC2)c1 641233667 WNOAJBHNMYKRPZ-UHFFFAOYSA-N 296.418 3.212 0 50 CGAA FC(F)Oc1ccc(-c2nc(-c3ccccn3)no2)cc1 109500936 SKRNJEBWYBIGIA-UHFFFAOYSA-N 289.241 3.400 0 50 CGAA CC(C)n1cc(NC(=O)c2cnc(-c3ccccc3)[nH]2)cn1 557054078 LVDKZGQMSWNUSW-UHFFFAOYSA-N 295.346 3.106 0 50 CGAA Cc1ccc(Cl)cc1CNc1nccn(C2CC2)c1=O 191854301 QPBIWVUNQPORDT-UHFFFAOYSA-N 289.766 3.152 0 50 CGAA COc1ccnc(NC(=O)[C@@H]2CCCCC2(C)C)c1 194424418 SZFDSWSHKNNWQH-LBPRGKRZSA-N 262.353 3.245 0 50 CGAA CCc1cnc(C)nc1NC1CCN(c2ccccc2)CC1 1704297290 KXKFMGCGCCQEQX-UHFFFAOYSA-N 296.418 3.428 0 50 CGAA C[C@H](O)CCOc1ccc2ccnc(Cl)c2c1 1615587851 UBVDLHHAAGDOHM-VIFPVBQESA-N 251.713 3.038 0 50 CGAA O=C(Nc1cc2ccccc2cn1)[C@H]1CSCCS1 1615586821 SSXPUVUKJGAKKE-GFCCVEGCSA-N 290.413 3.022 0 50 CGAA Cc1cc(-c2cc(C)c(O)cc2F)nc(N2CCCC2)n1 1772707045 JHJHKLYIABTVMP-UHFFFAOYSA-N 287.338 3.205 0 50 CGAA C[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 12383634 MSEWBUNMPYHGDH-LHNRBYRGSA-N 265.356 3.447 0 50 CGAA O=C(Nc1cccc2nonc12)c1ccc(Cl)cc1 13655342 GNCVYLRTMOOUIE-UHFFFAOYSA-N 273.679 3.129 0 50 CGAA Cc1cccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)c1 15389305 KOAUJWBPZXGEME-CYBMUJFWSA-N 287.334 3.390 0 50 CGAA Cc1ccccc1-n1cc(CO)c(-c2ccccc2)n1 2544748 LKOIJUJTOBFIHE-UHFFFAOYSA-N 264.328 3.340 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc1 514328 XJKHDCOBDBTYRI-NSHDSACASA-N 289.306 3.240 0 50 CGAA Cc1nc2ccccc2cc1C(=O)NC1CC(F)(F)C1 334804163 HOROBCWOMJVDQO-UHFFFAOYSA-N 276.286 3.071 0 50 CGAA COc1ccc(C)cc1NC(=O)CCN1CCCC[C@@H]1C 241409067 NEIOANRKRSDRSP-AWEZNQCLSA-N 290.407 3.207 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1nc(C2CC2)n(C)n1 2100480614 JYULPCRDLKZCIU-UHFFFAOYSA-N 263.728 3.027 0 50 CGAA Cc1ccc(C(=O)CC(=O)c2ccccc2O)cc1 100428964 CLJWGWQMLQNZOL-UHFFFAOYSA-N 254.285 3.156 0 50 CGAA Cc1cccc(OCc2nc(-c3ccccn3)no2)c1C 204086 RJNOCTSTMNNGEE-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA CN(C)c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 303930 KSBLAQPFWUJZEN-UHFFFAOYSA-N 275.739 3.053 0 50 CGAA CC[C@H](C)c1ccccc1NC(=S)NC(C)=O 342192 WWXSSFFZSQPJFL-VIFPVBQESA-N 250.367 3.033 0 50 CGAA COc1ccc(C)cc1NC(=O)[C@H](OC)c1ccccc1 454496 JUPJKWBTYWZYIS-MRXNPFEDSA-N 285.343 3.330 0 50 CGAA Cc1cc(=O)[nH]c(Nc2ccc(Cl)c(Cl)c2)n1 791334 AAZXTCRQZBULPE-UHFFFAOYSA-N 270.119 3.129 0 50 CGAA O=C1C[C@H](c2nc3ccccc3[nH]2)CN1Cc1ccccc1 4033480 ZVMRDVATVAPMCL-AWEZNQCLSA-N 291.354 3.079 0 50 CGAA Cc1ccc(CNCc2ccc3c(c2)OCO3)s1 4488519 XXZOSQCOGWRGAB-UHFFFAOYSA-N 261.346 3.075 0 50 CGAA Cn1ncc(Cl)c1C(=O)Nc1cccc2ccccc12 6741854 VATINNAUJHFCEN-UHFFFAOYSA-N 285.734 3.479 0 50 CGAA O=C(NCc1ccco1)[C@@H](Cc1ccccc1)n1cccc1 8723236 NDEJVOPBSGVHSN-QGZVFWFLSA-N 294.354 3.181 0 50 CGAA C[C@@H](CNC(=O)c1cc2occc2s1)c1ccccn1 1147181578 HACVNCQLQBTQOR-JTQLQIEISA-N 286.356 3.423 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)NC1CCCCCCC1 475079 WWGAHHKLEGAQCW-KGLIPLIRSA-N 281.396 3.107 0 50 CGAA Fc1cc(Br)c2nc(S)sc2c1 38303230 JIWVUUSBDYSYGH-UHFFFAOYSA-N 264.144 3.487 0 50 CGAA C/C(=C\C(=O)N1CCC[C@H](N2[C@H](C)CC[C@H]2C)C1)C1CC1 254292777 HWQJCNPTLBXAGG-PGZACRNHSA-N 290.451 3.207 0 50 CGAA Cc1c(NC(=O)c2ccn(C)c2)cccc1-c1ncco1 359129072 KGVFAHOMFYULHY-UHFFFAOYSA-N 281.315 3.241 0 50 CGAA Clc1ccc([C@H]2CCCN(Cc3cnc[nH]3)C2)cc1 216037975 HMGOJZUQZHJDJB-ZDUSSCGKSA-N 275.783 3.443 0 50 CGAA CC(C)Cn1cncc1CNc1ccc2cc[nH]c2n1 72133151 GFAZRHLTEZTKSS-UHFFFAOYSA-N 269.352 3.028 0 50 CGAA CSc1nnc(NC(=O)c2cc(C)ccc2C)s1 72115838 OEEINCAQGABLGH-UHFFFAOYSA-N 279.390 3.129 0 50 CGAA COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C)c(OC)c1 245705699 XIOBFIKLBNVPAC-DFBGVHRSSA-N 289.375 3.023 0 50 CGAA CC(C)c1ccc(CC[C@H]2CCS(=O)(=O)C2)cc1 82139133 LQTMJFFGLSPRJO-AWEZNQCLSA-N 266.406 3.177 0 50 CGAA Cc1ccc(C(=O)N(C)Cc2ccoc2)n1C(F)F 426392689 DFEXSWZXVFOCFH-UHFFFAOYSA-N 268.263 3.057 0 50 CGAA Cn1cc(-c2c(C(C)(C)C)nc3ccccn23)cn1 426623159 DEZPFLPUSUQIMD-UHFFFAOYSA-N 254.337 3.032 0 50 CGAA CSCCCNC(=O)N1CCc2ccc(F)cc2[C@@H]1C 426414876 ZOBHACRIRMIPKU-NSHDSACASA-N 296.411 3.208 0 50 CGAA CCn1ncnc1CN1CCC[C@@H](c2ccccc2)CC1 193330681 SAPXZNBBNGWETB-MRXNPFEDSA-N 284.407 3.068 0 50 CGAA COc1ccc(-c2nccc3ncccc23)c(OC)c1OC 1240927674 LIYWVZDPIZQMLD-UHFFFAOYSA-N 296.326 3.323 0 50 CGAA CCS(=O)(=O)c1ccc(-c2ccccc2N(C)C)s1 426388395 KURHSQNREMRWNT-UHFFFAOYSA-N 295.429 3.275 0 50 CGAA CN(C)C(=O)c1cccnc1-c1cc(F)cc(Cl)c1 97514296 NJSOSHYWNJVNNF-UHFFFAOYSA-N 278.714 3.243 0 50 CGAA Cc1cc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)cc(C)n1 97604254 DGLKQFAGNGESLE-QLFBSQMISA-N 270.376 3.031 0 50 CGAA COCCC1CCN(C/C=C/c2ccc(OC)cc2)CC1 97568858 FYLOFXMUXWDYJU-ONEGZZNKSA-N 289.419 3.457 0 50 CGAA Cc1ccc(-c2noc(-c3csc(C(C)C)n3)n2)nn1 92097862 OCXZAIATILECMM-UHFFFAOYSA-N 287.348 3.082 0 50 CGAA CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O 1104107 OEUGARGQOKBJPK-YFHOEESVSA-N 267.737 3.396 0 50 CGAA Cc1nc(CN2C[C@H]3CCCC[C@]32c2ccccc2)no1 685939784 UEHFTISZSPQWIW-WBVHZDCISA-N 283.375 3.279 0 50 CGAA Cc1occc1-c1noc(-c2sc3cncn3c2C)n1 1875339674 TTXGTBWIWIOOQB-UHFFFAOYSA-N 286.316 3.323 0 50 CGAA Cc1cnccc1-c1ccc2c(c1)C1(CC1)CNC2 952850563 YXYNIBQVILVMLS-UHFFFAOYSA-N 250.345 3.192 0 50 CGAA Cc1cc(Cl)ccc1OCCN1C[C@H](C)O[C@H](C)C1 16247174 CSAZFMJHJNPXNA-BETUJISGSA-N 283.799 3.136 0 50 CGAA CC(C)c1nccn1CCNc1nc2cccc(F)c2o1 895990848 XABJSXYUAIAEFT-UHFFFAOYSA-N 288.326 3.399 0 50 CGAA Cc1ocnc1C(=O)N1C[C@H](C)Oc2c(Cl)cccc21 170608932 TZLSAZJLILDOLI-QMMMGPOBSA-N 292.722 3.064 0 50 CGAA O=C(O)c1csc(NC(=O)C2CCC=CCC2)c1 634803866 NIONCRFCWASZPY-UHFFFAOYSA-N 265.334 3.131 0 50 CGAA O=C(Nc1ccccc1NC1CCC1)c1ccncc1F 652788720 LAOCQEHQFKTHEB-UHFFFAOYSA-N 285.322 3.437 0 50 CGAA Fc1ccc2nc(CN3CC[C@@H](c4ccncc4)C3)oc2c1 582011165 RLERFCCEWGVFMM-CYBMUJFWSA-N 297.333 3.351 0 50 CGAA CC[C@@]1(C)CCC[C@@H]1NCc1ccc(S(C)(=O)=O)cc1 585090412 LNIVRDRYEKANSY-HOTGVXAUSA-N 295.448 3.149 0 50 CGAA CCCN(CCc1ccccc1)Cc1cccc(C(=O)O)n1 1506411355 QRHLFYKYMLEVMA-UHFFFAOYSA-N 298.386 3.235 0 50 CGAA CCc1cnc(C)nc1NC[C@H](OC)c1cccs1 1529098341 AQCYMJOUXBQPRB-LBPRGKRZSA-N 277.393 3.209 0 50 CGAA CC1(C)C[C@H](NCc2c[nH]c3ccccc23)CCO1 215596135 UUBZRPVUSLGJLM-CYBMUJFWSA-N 258.365 3.215 0 50 CGAA Cc1nc(C)c(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)o1 1775984171 ITZKVKTWEPGDLV-ZSVAQUKISA-N 284.363 3.398 0 50 CGAA C[C@H](NC(=O)c1ccc(F)cc1F)c1ccccc1 5937603 HCPZLJSHGAEIFF-JTQLQIEISA-N 261.271 3.456 0 50 CGAA O=C(Nc1ccncc1)c1cnc2c(Cl)cccc2c1O 13688504 IVZOZRLSVSWPHH-UHFFFAOYSA-N 299.717 3.241 0 50 CGAA COc1cccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)c1 16029449 RHVXVECUQSIFNS-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA O=C(Nc1ccccc1)N1CCN(C2CCCCC2)CC1 16393325 OAPUICLHMUOTCY-UHFFFAOYSA-N 287.407 3.169 0 50 CGAA C[C@@H]1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)C[C@@H](C)O1 16605777 GGJCDMNKTZVWDH-DAZFMJRUSA-N 291.435 3.229 0 50 CGAA O=S(=O)(Cc1ccccc1Cl)N1CCCCCC1 4814460 XUNHCCVVLFABKG-UHFFFAOYSA-N 287.812 3.046 0 50 CGAA COc1ccc(C)cc1NC(=O)NCc1cccs1 6699567 AMPCIPUCSJAPMK-UHFFFAOYSA-N 276.361 3.387 0 50 CGAA Cc1cc[nH]c1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCO2 336150284 NPFUDRTVMXDCJA-ZDUSSCGKSA-N 298.342 3.029 0 50 CGAA CC1(C)CC[C@H](N2CCN(c3ccc(Cl)cn3)CC2)C1 1258606661 AIPFEXBUUSOVIP-AWEZNQCLSA-N 293.842 3.436 0 50 CGAA Cc1coc(C(C)C)c1C(=O)N[C@@H]1C[C@@H](C)O[C@H]1C 2325814773 COMFMEGPZRGTFD-GRYCIOLGSA-N 265.353 3.007 0 50 CGAA Cc1cc(F)c2c(c1)N[C@@H](C(=O)NCC1CC(C)(C)C1)C2 2325863310 DCOZMMJEHZBGTG-OAHLLOKOSA-N 290.382 3.023 0 50 CGAA O=C(CSc1ccccc1)Nc1ccc(C(=O)O)cc1 162543 XQDLLXQCZHFZFQ-UHFFFAOYSA-N 287.340 3.116 0 50 CGAA Cc1nc2ccccc2n1CC(=O)c1ccccc1 243211 LHGHIHJGYHJGOX-UHFFFAOYSA-N 250.301 3.228 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C)s2)cc1 617563 WJENUWIPEIEBIL-VIFPVBQESA-N 293.417 3.274 0 50 CGAA Cc1cc(=O)cc(C)n1-c1ccccc1Br 620261 MOCQZYJUMBEOJI-UHFFFAOYSA-N 278.149 3.217 0 50 CGAA O=Cc1cccc(OCCCCN2CCCCC2)c1 2845651 ZTQQZJZQLIONMD-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA Cc1cc(Br)cc(C)c1OCCN(C)C 4905700 SMXLCKRGVLVXAW-UHFFFAOYSA-N 272.186 3.006 0 50 CGAA COc1cccc(NC(=O)N2CCc3ccccc3C2)c1 6699323 CNZWHOVDWFGBOU-UHFFFAOYSA-N 282.343 3.285 0 50 CGAA Oc1ccc(-c2nc3c4c(Cl)cccc4ncn3n2)cc1 61720813 RKRWPDTZTIZJGS-UHFFFAOYSA-N 296.717 3.304 0 50 CGAA COc1ccc(OC)c2c(C)cc(NC3CC3)nc12 23634220 VSEMIDZFVKNTEY-UHFFFAOYSA-N 258.321 3.135 0 50 CGAA CCOC(=O)/C=C/c1cc(OC)ccc1Br 219250458 HFZOGMXPIBSXRW-QPJJXVBHSA-N 285.137 3.034 0 50 CGAA O=C(COC(=O)[C@@H]1C=CCCC1)c1ccc(Cl)cc1 448525 UNPRCAUOZQAALZ-GFCCVEGCSA-N 278.735 3.422 0 50 CGAA CC1(C)CCC(C(=O)NC[C@](C)(O)c2cccs2)CC1 153334436 YPCWICMJEIZUNT-INIZCTEOSA-N 295.448 3.288 0 50 CGAA c1ccc2c(c1)CC(N1CCC[C@H](NCc3ccoc3)C1)C2 39393352 AEXARQCLUBEQFW-SFHVURJKSA-N 296.414 3.001 0 50 CGAA O=C(NCCc1nc2ccccc2s1)[C@@H]1C[C@@H]2C=C[C@H]1C2 32741158 PZOCIBSOHWBICN-FRRDWIJNSA-N 298.411 3.167 0 50 CGAA c1cncc(C2CN(Cc3cccc4cnccc34)C2)c1 72142118 NPSATFRHRQRBCG-UHFFFAOYSA-N 275.355 3.229 0 50 CGAA Cc1nc[nH]c1-c1nccn1Cc1cc2ccccc2[nH]1 71747560 ABXYKCNJVXCJIT-UHFFFAOYSA-N 277.331 3.111 0 50 CGAA O=C(NCc1cscn1)N1CCCC[C@@H]1c1ccco1 336390890 RVNDQILEBYVWMF-GFCCVEGCSA-N 291.376 3.173 0 50 CGAA COCCNc1cc(C)nc2c(C)c(-c3ccccc3)nn12 40216599 HHKAGXSYUJTSEF-UHFFFAOYSA-N 296.374 3.071 0 50 CGAA CC(C)Cn1cc(Br)c(C(F)(F)F)n1 95495575 PYBOTXOBVPLDJS-UHFFFAOYSA-N 271.080 3.320 0 50 CGAA Fc1cc2sc(S)nc2cc1Br 261494442 XQWSRBBILXYNNM-UHFFFAOYSA-N 264.144 3.487 0 50 CGAA CN(CC[C@@H]1CCCCO1)Cc1ccnn1-c1ccccc1 1506403130 RNJYLEPMIZWRJW-SFHVURJKSA-N 299.418 3.263 0 50 CGAA Cc1cc(C)n(CCCC(=O)N[C@@H](C)C2=CCCCC2)n1 670451819 FUKUYHVXCROJSJ-HNNXBMFYSA-N 289.423 3.285 0 50 CGAA FC1(F)[C@H](CNc2ccc(-c3cc[nH]n3)cn2)C12CCC2 1875320575 FZNISYMZPFNRHX-GFCCVEGCSA-N 290.317 3.319 0 50 CGAA CCN(CC)CCN(C)Cc1ccc(Cl)cc1 19635894 BZCOLRWUGYHFPN-UHFFFAOYSA-N 254.805 3.114 0 50 CGAA CCn1cc(-c2nc(C(C)(C)C)no2)c(C(F)(F)F)n1 585133382 GRQHKAVZUPIVQF-UHFFFAOYSA-N 288.273 3.269 0 50 CGAA COC(=O)[C@H](c1c(C)[nH]c2ccccc12)C(F)(F)F 5378275 POTFRHSHVKKOPG-NSHDSACASA-N 271.238 3.295 0 50 CGAA CCC(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1 12571859 HCNQDYUFWICXOP-HNNXBMFYSA-N 275.392 3.276 0 50 CGAA O=c1c2ccc(F)cc2ncn1C/C=C/c1ccccc1 12811095 KNNOKWUKTXWGJM-QPJJXVBHSA-N 280.302 3.249 0 50 CGAA CCOc1ccc(CC(=O)NCc2cccs2)cc1 13328582 WIHARSXWVHCDIZ-UHFFFAOYSA-N 275.373 3.006 0 50 CGAA CC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 200028083 BTFZAICKQQVUFF-BXUZGUMPSA-N 270.284 3.132 0 50 CGAA CCn1c(NC(=O)COc2ccccc2)nc2ccccc21 4941607 CJBDYGVWZPYSJN-UHFFFAOYSA-N 295.342 3.074 0 50 CGAA O=C(NCCOc1cccc2cccnc12)c1cccs1 2171068 ZOVOBKRQHYHZQL-UHFFFAOYSA-N 298.367 3.105 0 50 CGAA CC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1 16947102 ZIZLPMUXPKXCNP-UHFFFAOYSA-N 255.273 3.010 0 50 CGAA in-vitro O=C(CSc1ccc(F)cc1)NCc1ccccc1 469656 VJZNIUWMDKNJGQ-UHFFFAOYSA-N 275.348 3.234 0 50 CGAA Clc1ccccc1CN(C[C@H]1CCCN1)C1CC1 206372204 KJBOKHSSZYUWJS-CYBMUJFWSA-N 264.800 3.056 0 50 CGAA CCc1nccn1Cc1cc(-c2ccc(C)cc2)no1 158611976 DVQCHTXKIKMUPS-UHFFFAOYSA-N 267.332 3.457 0 50 CGAA Cc1nc([C@@H](C)NC2CSCCSC2)c(C)s1 584897787 BFEAUPXOOHWVMZ-MRVPVSSYSA-N 288.507 3.259 0 50 CGAA COc1cc(SC)ccc1C(=O)Nc1nccs1 30516 QVJLITJPCCIDHA-UHFFFAOYSA-N 280.374 3.126 0 50 CGAA S=C(Nc1cccnc1)N[C@@H]1CCCc2ccccc21 111896 IQAOPGRTXZCXIT-OAHLLOKOSA-N 283.400 3.446 0 50 CGAA Cn1c(=O)n(C[C@@H]2CC[C@@]3(C2)CC3(F)F)c2ccccc21 2325777287 SOXNRHNCJCGWHI-IAQYHMDHSA-N 292.329 3.166 0 50 CGAA COc1cc(SC)ccc1C(=O)NC1CCCC1 30505 GBXOZHQRWXCKIJ-UHFFFAOYSA-N 265.378 3.090 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1CCCc2ccccc21 30920 VDZNBXVFKVZWDQ-CQSZACIVSA-N 281.355 3.433 0 50 CGAA Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)c(C)c1 130495 AFOOEOMIYMJPMA-MRXNPFEDSA-N 283.327 3.082 0 50 CGAA O=C(Nc1cccc(OC(F)(F)F)c1)c1cccnc1 170761 FGZJFCNFPCTCDZ-UHFFFAOYSA-N 282.221 3.233 0 50 CGAA CC(=O)N[C@](C)(CC(=O)c1ccccc1)c1ccccc1 270741 HSKUOAABUSZUFK-GOSISDBHSA-N 281.355 3.311 0 50 CGAA COc1ccc(CC(=O)N2CC[C@H](c3ccccc3)C2)cc1 458992 HGWAXQZDYGVXOK-KRWDZBQOSA-N 295.382 3.254 0 50 CGAA Cc1ccc(C(=O)COC(=O)COc2ccccc2C)cc1 572100 DLJOFKMBQNHRTL-UHFFFAOYSA-N 298.338 3.108 0 50 CGAA CC(C)CNC(=O)Nc1cccc(C(F)(F)F)c1 2147330 GINDZKJCILVBRQ-UHFFFAOYSA-N 260.259 3.483 0 50 CGAA CCCCN(C)C1CCN(Cc2ccccc2)CC1 2464037 NMQFZHCFSBKKMR-UHFFFAOYSA-N 260.425 3.383 0 50 CGAA COc1ccc(C)cc1NC(=O)COc1ccc(F)cc1 2621165 ALAAUNRUQGKWDX-UHFFFAOYSA-N 289.306 3.160 0 50 CGAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1 3153402 BXYKXSQXTONGHL-UHFFFAOYSA-N 282.343 3.077 0 50 CGAA O=C(COc1cccc2ccccc12)Nc1cccnc1 4661187 ACGQRMJHJHDVKO-UHFFFAOYSA-N 278.311 3.252 0 50 CGAA C[C@@H]1CCCN(C(=O)CSCc2ccc(F)cc2)C1 6702165 KKXLWIQCKJTXQD-GFCCVEGCSA-N 281.396 3.317 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N1C[C@@H](C)O[C@H](C)C1 6729559 MHQRHRMJRBCTQX-NXEZZACHSA-N 282.771 3.290 0 50 CGAA COc1ccc(CNC(=O)Nc2ccc(F)cc2F)cc1 6730695 VLQJMXBUEWENIL-UHFFFAOYSA-N 292.285 3.295 0 50 CGAA CCOc1ccc2nc(S[C@H]3CCOC3=O)sc2c1 1428908 NPXMKXVGYZIIQK-JTQLQIEISA-N 295.385 3.103 0 50 CGAA Cc1nccc(N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1 345094725 BKABZMQDADFQPO-ZDUSSCGKSA-N 288.782 3.129 0 50 CGAA Fc1cc(Cc2nc(-c3ccccc3)n[nH]2)cc(F)c1F 63883752 ZKBHNYUBTMANHA-UHFFFAOYSA-N 289.260 3.480 0 50 CGAA O=C(Nc1ccccc1-c1cccs1)c1cc[nH]c(=O)c1 230173031 BFPGNNHLRQZAKU-UHFFFAOYSA-N 296.351 3.356 0 50 CGAA c1cnc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cn1 252493111 MZJHZVVWJILMPO-UHFFFAOYSA-N 298.327 3.072 0 50 CGAA CN(CCCc1nccn1C)Cc1cccc(Cl)c1 215968450 KLICZZDTSLIKOD-UHFFFAOYSA-N 277.799 3.138 0 50 CGAA Cc1cc(O)nc(/C=C/c2cnc(C(C)(C)C)s2)n1 330451519 KCYCSZZJFZLPSE-AATRIKPKSA-N 275.377 3.415 0 50 CGAA COCC1CCN(C(=O)NC[C@@H]2CCCC(C)(C)C2)CC1 459118249 OZRLDCBMAPQSHP-OAHLLOKOSA-N 296.455 3.271 0 50 CGAA COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 32202609 MMBVXVAJSBLBSL-UHFFFAOYSA-N 254.285 3.013 0 50 CGAA O=C(N[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1)C1CC1 336577969 XOQYLHFFAZBRJR-JOYOIKCWSA-N 270.159 3.376 0 50 CGAA CN1[C@H]2CCC[C@H]1CC(NC(=O)c1ccccc1Cl)C2 174193692 BWXDBUOSJNHKOX-STQMWFEESA-N 292.810 3.085 0 50 CGAA c1cc(C2CCCC2)nc(NCCC[C@H]2CCOC2)n1 71770842 WPGILRWNRXIGLS-ZDUSSCGKSA-N 275.396 3.363 0 50 CGAA CCc1nc(N[C@@H](C(=O)O)C(C)C)c2cc(C)sc2n1 41090725 XZNHSKOMBLYRGD-LLVKDONJSA-N 293.392 3.083 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)c1ccc2nc(C)cn2c1 82170473 XIATUIDCODHTFQ-UHFFFAOYSA-N 297.358 3.206 0 50 CGAA COc1cncc(-c2cc(F)cc3sc(N)nc23)c1 97217419 ZMHBZAFHBPALLS-UHFFFAOYSA-N 275.308 3.088 0 50 CGAA CC(C)c1noc(-c2cccc(-n3cccn3)c2)n1 95375274 IEVGSVKTXGPABF-UHFFFAOYSA-N 254.293 3.046 0 50 CGAA CC[C@]1(C(=O)O)CCCN(Cc2ccc3[nH]ccc3c2)C1 91713922 PMUBYHDKAMHJCZ-KRWDZBQOSA-N 286.375 3.245 0 50 CGAA COC(=O)c1cc(Cl)cc(OC(F)F)c1Cl 263624373 PVKNKXYNSGKQOJ-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA COc1ccc2cc(O)n(C(=O)OC(C)(C)C)c2c1 261494031 OFNAOTYMEKSURY-UHFFFAOYSA-N 263.293 3.139 0 50 CGAA Cc1nnc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)s1 578301101 PJISYLMWMWEMDH-WDEREUQCSA-N 293.779 3.242 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H](C)C2)cc1 1154514323 XSVHWWMQGIETNY-CYBMUJFWSA-N 286.375 3.073 0 50 CGAA O=C(Nc1cccc(F)c1)c1csc(N2CCCC2)n1 1875325818 UKODGZMAEQWBAG-UHFFFAOYSA-N 291.351 3.135 0 50 CGAA CSc1cccc(-c2cn(Cc3cc(C)on3)nn2)c1 1875357815 XWDSFYXFKOPRNU-UHFFFAOYSA-N 286.360 3.012 0 50 CGAA C[C@H](C[S@@](C)=O)Nc1ccnc2cc(Cl)ccc12 168073882 LENFRVWOIHVZDD-LZVRBXCZSA-N 282.796 3.067 0 50 CGAA CCCCNCc1c(F)cccc1Br 85476901 BXNXFHVCVHRBIT-UHFFFAOYSA-N 260.150 3.478 0 50 CGAA in-vitro Cc1ccccc1[C@H](CO)NC(=O)c1cc[nH]c1C1CCC1 563494288 QHCBTVRHHAJRNI-INIZCTEOSA-N 298.386 3.054 0 50 CGAA CCCc1cc(=O)oc2cc(OCC(C)=O)c(Cl)cc12 315415 DSFXWGILMVLGCK-UHFFFAOYSA-N 294.734 3.367 0 50 CGAA CCOCCOC(=O)Nc1ccc(Br)cc1 2147074 FYWKBWSZORBDDL-UHFFFAOYSA-N 288.141 3.034 0 50 CGAA CCCCSC[C@H](O)COCc1ccccc1 23115136 IPJHGPWWZIGYNR-CQSZACIVSA-N 254.395 3.097 0 50 CGAA CC[C@H](C)NC(=O)Cc1nc(-c2ccco2)c(C)s1 585089332 FPYKELWYOBFMMH-VIFPVBQESA-N 278.377 3.169 0 50 CGAA Cc1cnn(C)c1CN(C)Cc1cccc(Cl)c1 215724809 MBNNVTMYYGQZJF-UHFFFAOYSA-N 263.772 3.014 0 50 CGAA Cc1occc1-c1nn2c(CSC(C)C)nnc2s1 1775972138 HZFNMKCSGVKZGD-UHFFFAOYSA-N 294.405 3.396 0 50 CGAA Cc1ccc(C)c([C@@H](C)Nc2ncc(F)c(N(C)C)n2)c1 1772702972 AVXPPJBNCCAZLV-GFCCVEGCSA-N 288.370 3.472 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)CCc2ccccc2)c1 5610085 XFFPTCXBQWWDEY-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA CCc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O 18157851 MROAUAZYCIFIHJ-HUUCEWRRSA-N 283.371 3.485 0 50 CGAA CC(C)c1cnc(-c2cc3c(cc2CO)OCCO3)s1 629749537 GLNFRZXRFLRWPE-UHFFFAOYSA-N 291.372 3.197 0 50 CGAA Cc1ccc(CNCc2nnc(C3CC3)s2)cc1F 414550325 CXSREJFPPLVNSG-UHFFFAOYSA-N 277.368 3.153 0 50 CGAA O=C1Cc2ccccc2[C@H](c2cccc(Cl)c2)N1 52523 BPBYTLVKAVWKFQ-HNNXBMFYSA-N 257.720 3.102 0 50 CGAA CCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C 51468 RATCNKNLRDSESL-UHFFFAOYSA-N 285.343 3.348 0 50 CGAA aggregator c1ccc([C@@H]2CCc3nnc(-c4cccnc4)n3CC2)cc1 2100558533 ZGDQEUSJRAJCIR-OAHLLOKOSA-N 290.370 3.460 0 50 CGAA CC1CC(C)(Cn2nc(-c3ccccc3F)ccc2=O)C1 2325875694 ZQANBTNSZGUBHR-UHFFFAOYSA-N 286.350 3.486 0 50 CGAA OCC[C@H]1CCCCN1Cc1cccc(Cl)c1 210789 NVOMAEBBPJWPLL-CQSZACIVSA-N 253.773 3.077 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1 240876 LGAIMOVCXZUETQ-UHFFFAOYSA-N 275.329 3.177 0 50 CGAA CCOc1ccc(NC(=O)CSc2ccccn2)cc1 244484 NRXCSOLXABYNQO-UHFFFAOYSA-N 288.372 3.211 0 50 CGAA O=C(O)C1CCN(c2nc(-c3ccccc3)cs2)CC1 269661 XGYUAVFHRXCWEX-UHFFFAOYSA-N 288.372 3.111 0 50 CGAA O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 275355 UHXOXOJQVBJHAD-UHFFFAOYSA-N 299.349 3.180 0 50 CGAA Sc1nc2ccc(I)cc2s1 408041 IGDQXUDOZWGHCX-UHFFFAOYSA-N 293.154 3.190 0 50 CGAA CN(C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C)c1ccccc1 472755 HJDIVYJTGLVNKB-ZWKOTPCHSA-N 285.387 3.435 0 50 CGAA biogenic Cc1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCCO4)cc1 610856 GWGHHWYZOOPMJD-ZDUSSCGKSA-N 295.338 3.240 0 50 CGAA O=C([C@H]1CCCO1)N(Cc1ccccc1)c1ccccc1 1055053 UAANFIVRQZHKJU-QGZVFWFLSA-N 281.355 3.399 0 50 CGAA CCCOc1ccc2c3c(c(=O)oc2c1C)CCC3 1797563 WVWUUYHAFBYRRJ-UHFFFAOYSA-N 258.317 3.379 0 50 CGAA CCCOC(=O)C[C@@H](C)[C@@H](C(=O)OCC)c1ccccc1 2167692 PBCAUOXBGFUMRW-CZUORRHYSA-N 292.375 3.313 0 50 CGAA C[C@@H](c1cccnc1)n1ccnc1-c1cncs1 2356143300 BUBCUSVSDDFHLN-JTQLQIEISA-N 256.334 3.011 0 50 CGAA CC1CCN([S@](=O)C23CC4CC(CC(C4)C2)C3)CC1 4362988 ZATHSRULQDNTHM-ZWMYRTKRSA-N 281.465 3.351 0 50 CGAA Cc1cccc(Nc2nc3ccccc3c3nncn23)c1 4414174 ZDXYGGNRXPKQGL-UHFFFAOYSA-N 275.315 3.330 0 50 CGAA CCc1c(NC[C@H]2CCSC2)cnn1CC(C)C 225611958 XPCAOAGLOXMYBX-GFCCVEGCSA-N 267.442 3.267 0 50 CGAA Fc1ccc(F)c(CN[C@@H]2CCN(c3ccccc3)C2)c1 106475869 DVCZQHSMWXNWQU-OAHLLOKOSA-N 288.341 3.333 0 50 CGAA Cc1cc(CN2CCC[C@H]2Cc2cc(F)ccc2F)on1 419305321 WJVPGKNSWRBQGG-AWEZNQCLSA-N 292.329 3.468 0 50 CGAA CN1CCC2(CC1)O[C@H](c1ccccc1)[C@H]1CCCCN12 101363526 XFHQYXRJUICKLQ-IAGOWNOFSA-N 286.419 3.034 0 50 CGAA Cc1ccccc1[C@H](C)NC(=O)Cc1cccs1 23976359 FQPQHLYPOVHASJ-LBPRGKRZSA-N 259.374 3.476 0 50 CGAA COc1ccc(OC)c(CNc2ccc3cn[nH]c3c2)c1 23283113 NHXVDHPPRFLIMG-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA CCOC(=O)Oc1cc(N)c(Cl)cc1Cl 169998 IOPQPZVRZMXDDQ-UHFFFAOYSA-N 250.081 3.111 0 50 CGAA CC(=O)c1cc(-c2nnc3c(Cl)cccn23)cs1 32533120 AZCXBTJNKHSXDZ-UHFFFAOYSA-N 277.736 3.314 0 50 CGAA C[C@@H](Sc1n[nH]c(-c2cc(F)cc(F)c2)n1)C(C)(C)O 253426606 ZDFFDHRZRKBKDM-SSDOTTSWSA-N 299.346 3.001 0 50 CGAA CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2 2499129 ZCIYHFDGLHMMNZ-UHFFFAOYSA-N 263.337 3.045 0 50 CGAA O=C(Cc1ccc(Cl)cc1F)Nc1cccnc1 71385265 GATXTXMLPIVZLJ-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA Cc1ccc(-c2cccnc2)cc1NC(=O)c1ccnnc1 366539470 IOYHMBXZIJRIOH-UHFFFAOYSA-N 290.326 3.099 0 50 CGAA CC(=O)Nc1ncc(SCc2ccccc2)s1 71777262 HNKYGZDZDMZWBL-UHFFFAOYSA-N 264.375 3.394 0 50 CGAA COc1ccc(F)c(CN2CCCC[C@@H]2CCN(C)C)c1 72412087 VJSQMJKRQRIOFZ-OAHLLOKOSA-N 294.414 3.141 0 50 CGAA CC(C)Cn1ncc(N=c2ccnc(C(C)C)[nH]2)c1C1CC1 340931344 CNIUBYHXPLSBQO-UHFFFAOYSA-N 299.422 3.495 0 50 CGAA Cc1noc(CN2CCC[C@@](C)(c3ccccc3)CC2)n1 285274285 DZUVTPNGCQGHNT-QGZVFWFLSA-N 285.391 3.322 0 50 CGAA O=C(Nc1cccnn1)N1CCC[C@H]1CCc1ccccc1 178251476 LRINPLSWMPUIBR-HNNXBMFYSA-N 296.374 3.106 0 50 CGAA CCOC1(c2nc(-c3nccc4[nH]ccc34)no2)CCCC1 289244169 PHHULQVLCAARAJ-UHFFFAOYSA-N 298.346 3.419 0 50 CGAA CCc1nc(-c2cccc(C(F)(F)F)c2)nn1C 426405470 HKHWJJFUDCSGIP-UHFFFAOYSA-N 255.243 3.063 0 50 CGAA Cc1ccsc1CCNC(=O)N1CCC(F)(F)CC1 426511858 YKGCWXCKOJQYST-UHFFFAOYSA-N 288.363 3.040 0 50 CGAA O[C@@]1(C2=C[C@@H]3C=C[C@@H]4C=C[C@@H]2[C@H]43)C[C@@H]2C=C[C@H]3C=C[C@@H]1[C@@H]32 257356933 LEFSKCMMPPWWLJ-JLNZRJETSA-N 276.379 3.270 0 50 CGAA CCN(C(=O)OC(C)(C)C)c1ccc(O)c(F)c1 261493403 AKAFAQLULCGYCN-UHFFFAOYSA-N 255.289 3.293 0 50 CGAA O=C(O)COc1cccc2c1ccn2Cc1ccccc1 575440934 HZGBZYGLQMRSDM-UHFFFAOYSA-N 281.311 3.153 0 50 CGAA COCCc1cccc(-c2cccc([C@H]3COCCN3)c2)c1 629701087 QRKOGKRIMXGADC-LJQANCHMSA-N 297.398 3.203 0 50 CGAA CCn1nc(C2CC2)cc1C(=O)N[C@H]1C[C@@H]2CCC[C@@H]2C1 1875317548 CFJZFZVKLXCCNE-BTTYYORXSA-N 287.407 3.089 0 50 CGAA CC(C)(C)OC(=O)NCc1ccccc1-c1ncc[nH]1 952881243 KYIAHONQZHGTEJ-UHFFFAOYSA-N 273.336 3.101 0 50 CGAA c1ccc2c(c1)CCCN2Cc1nnc2n1CCCCCC2 630951979 SNGSQGHHYZDLBH-UHFFFAOYSA-N 296.418 3.347 0 50 CGAA COc1ccc2sc(NC(=O)C(C)(C)C)nc2c1 169810434 HHWMJAWBQQQVSJ-UHFFFAOYSA-N 264.350 3.290 0 50 CGAA COc1cc2c(cc1CNc1ncc(C)c(C)n1)O[C@@H](C)C2 301926174 YYGSBFLXRQSSRM-NSHDSACASA-N 299.374 3.038 0 50 CGAA Cc1cccc(N2C[C@H](C)O[C@@H](c3ccsc3)C2)n1 302239818 MVWRQIFTZLVPBB-GXTWGEPZSA-N 274.389 3.418 0 50 CGAA Fc1cc(CSC2CCOCC2)cnc1Cl 408523277 IJEOMGUPHXGEFY-UHFFFAOYSA-N 261.749 3.286 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1ccc(Br)o1 476464 GDJWDAMVXQWKOI-MRVPVSSYSA-N 272.142 3.057 0 50 CGAA CC1=CC2(CCN(C(=O)Cc3ccsc3)CC2)OCC1 1704340064 FMGAWPCJPRHRRH-UHFFFAOYSA-N 291.416 3.018 0 50 CGAA CCc1cccc2ccc(CNC[C@H](CC)CCO)nc12 1615613921 CHVCPKZUUZHLNZ-CQSZACIVSA-N 286.419 3.295 0 50 CGAA C[C@@H]1CCC[C@@H](/C=C/Nc2ccc(C(=O)O)c(O)c2)C1=O 1776111228 HPNWCUFVPULAMQ-SFEFJYQLSA-N 289.331 3.021 0 50 CGAA Cn1cc(CSCc2cncc(Br)c2)cn1 593438366 SOBKVRUNQVRFKA-UHFFFAOYSA-N 298.209 3.011 0 50 CGAA CC[C@]12C[C@@H]1CN(Cc1cc3c(cc1Cl)OCO3)C2 1772805539 OENGNTMKLSWDPU-IAQYHMDHSA-N 279.767 3.301 0 50 CGAA COC(=O)c1cccc2c(Br)cccc12 5526455 MGAHYBCONLQGDK-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA Cc1ccnc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 13208423 JAMPCXUCICAVDO-LLVKDONJSA-N 290.750 3.449 0 50 CGAA CCC(CC)C(=O)N[C@H](C)c1ccc(OC)c(OC)c1 13328811 AJQUGVYUSXEGIL-LLVKDONJSA-N 279.380 3.317 0 50 CGAA O=C1/C(=C\c2ccccc2F)NC(=S)N1c1ccccc1 13603292 WKOCWJGBOWRSHS-GXDHUFHOSA-N 298.342 3.088 0 50 CGAA COC(CN[C@H]1CCCc2c1[nH]c1ccc(C)cc21)OC 200156 GSXRCCZMEJMMRI-HNNXBMFYSA-N 288.391 3.062 0 50 CGAA biogenic,in-vitro O=C(Nc1ccc(Cl)nc1)[C@@H]1[C@H]2Cc3ccccc3[C@@H]21 858274843 FSNXMNXXQMPEHT-AEGPPILISA-N 284.746 3.259 0 50 CGAA Cc1cc(NCC2CCN(C)CC2)c2ccccc2n1 44526246 MQHIQIOPFYEDSR-UHFFFAOYSA-N 269.392 3.297 0 50 CGAA CCS[C@H]1CC[C@@H](N(C)C(=O)c2cccc(N)c2)C1 178634533 AJJCFCXGQZMXMF-KGLIPLIRSA-N 278.421 3.015 0 50 CGAA O=C(OCc1ccccc1)N1CCC2(CCCC2=O)CC1 1082866293 YLLQCDSXSKYIGF-UHFFFAOYSA-N 287.359 3.158 0 50 CGAA Cc1cc(-c2c[nH]nc2C(F)(F)F)ccc1[C@H](C)N 2325824534 FPQKPNCWQTXHTA-QMMMGPOBSA-N 269.270 3.424 0 50 CGAA C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccc4c(c3)CCC4)N2C1 2325864692 XCABRJWIWTWZGC-LBTNJELSSA-N 297.446 3.296 0 50 CGAA COCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 149490 OAZBAVGEQWVXFD-UHFFFAOYSA-N 276.361 3.012 0 50 CGAA COc1ccccc1NC(=O)c1ccc(N(C)C)cc1 265860 XABDXEHUGRCNOB-UHFFFAOYSA-N 270.332 3.014 0 50 CGAA Cc1cccc(NS(=O)(=O)c2ccccc2)c1C 363444 OXLUYOWIZVRQSU-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA CCOc1ccc(C(=O)O[C@@H](C)CN2CCCCC2)cc1 375682 MMLUVUAFMNHMLL-AWEZNQCLSA-N 291.391 3.117 0 50 CGAA Cc1ccc(NC(=O)NC(C)C)cc1NC(=O)NC(C)C 396397 LTKWNQWNHVKMMN-UHFFFAOYSA-N 292.383 3.055 0 50 CGAA Cc1ccc(CNC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 460796 LORNAEWQWKXNKC-CYBMUJFWSA-N 287.334 3.218 0 50 CGAA COc1ccc(NC(=O)CCOc2cccc(C)c2)cc1 464273 KAIVBGDFEPWJNH-UHFFFAOYSA-N 285.343 3.411 0 50 CGAA COC(=O)c1cccnc1SCc1ccccc1 481449 CGLOBYLTIKHPJM-UHFFFAOYSA-N 259.330 3.161 0 50 CGAA Nc1ccc(Br)cc1C(=O)c1ccc(F)cc1 1201983 WZXFXBLNORUZFU-UHFFFAOYSA-N 294.123 3.401 0 50 CGAA COc1cc(C(=O)O)ccc1OCc1ccc(C)cc1 4854963 GFXWKIJLIFRJHN-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccc(C)cc2)cc1 6700293 RIHGHRFMWRJCHM-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA CC(C)N1CCC(NC(=O)c2ccc3ccccc3c2)CC1 9365440 WJIPJULIRWVALG-UHFFFAOYSA-N 296.414 3.442 0 50 CGAA CCCCn1ncc(C)c1NC(=O)c1onc2ccccc12 55133235 KIPFJEKUPNQSBC-UHFFFAOYSA-N 298.346 3.385 0 50 CGAA c1cncc([C@@H]2CCCN2Cc2nnc(-c3ccco3)o2)c1 346978645 ULVMHLYVTAQWPY-ZDUSSCGKSA-N 296.330 3.062 0 50 CGAA CC[C@H]1CN(c2nc3ccccc3s2)CC[C@@]1(C)O 67868143 RWVHBJSSQARLGI-XHDPSFHLSA-N 276.405 3.284 0 50 CGAA CC[C@H]1CCCCN1CC(=O)Nc1cccc(C)c1 119987862 FZQRUMPNSSGRQJ-HNNXBMFYSA-N 260.381 3.198 0 50 CGAA COC(=O)[C@H](c1ccc2ccccc2c1)[C@H]1CCCCN1 29484313 DNRNSIJBSCBESJ-IAGOWNOFSA-N 283.371 3.239 0 50 CGAA in-vitro CO[C@@]1(C)CCCN(c2cccc(F)c2C(C)=O)C1 230269324 NNMMQZUQRQKSRW-HNNXBMFYSA-N 265.328 3.034 0 50 CGAA CCn1cc([C@H]2OCCC[C@@H]2NC[C@H]2CC=CCC2)cn1 328625384 DCHLNDPGMSSYKA-BHYGNILZSA-N 289.423 3.069 0 50 CGAA C[C@@H]1CC[C@@H](C)N1[C@H](C)C(=O)NCCCCC(F)(F)F 252477873 WVSNVCZQYJEMDG-IJLUTSLNSA-N 294.361 3.097 0 50 CGAA CCn1nc(C)c(-c2nc(CCc3ccccc3)n[nH]2)c1C 67966884 CKYXLUBGTJXUQV-UHFFFAOYSA-N 295.390 3.090 0 50 CGAA CCC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 2508542 LCPFRWWWCIWDTO-UHFFFAOYSA-N 268.527 3.160 0 50 CGAA Cn1ccc2c(-c3nc4ccccc4cc3CO)ccnc21 72134278 YRPDVUPKFXFFCU-UHFFFAOYSA-N 289.338 3.281 0 50 CGAA CCOc1ccc(NC(=O)Nc2cccnc2)cc1 6714307 LGGMYEMDWJRIJR-UHFFFAOYSA-N 257.293 3.124 0 50 CGAA COc1ccc(-c2ncccc2C(N)=O)c2ccccc12 32592978 NNRPQYTUFKCJJB-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2CCC[C@H]2C1)c1cncnc1C1CC1 333206013 SGEKCAAWGXLREP-FPMFFAJLSA-N 285.391 3.053 0 50 CGAA N#Cc1cc(Br)c(O)c(C(F)(F)F)c1 258541335 LINIBKGLARTUJI-UHFFFAOYSA-N 266.016 3.045 0 50 CGAA Cc1ccc(OCc2nc(-c3cnccn3)cs2)cc1 341388512 HZHHGXHINOODGZ-UHFFFAOYSA-N 283.356 3.488 0 50 CGAA CCOc1ccc(CNC(=O)c2cccc(F)c2)cc1 72331471 CJVJVZYCNSMBEN-UHFFFAOYSA-N 273.307 3.154 0 50 CGAA CC[C@@H](c1cccc(OC)c1)N(C)Cc1n[nH]cc1C 290992814 ABTRSHCLWCOARR-INIZCTEOSA-N 273.380 3.310 0 50 CGAA CCCN(C[C@@H]1CCCCO1)C(=O)Nc1cncc(C)c1 161809289 FVKBHLOSQAFZDD-HNNXBMFYSA-N 291.395 3.203 0 50 CGAA CCc1nc(N[C@@H](C)c2ncccc2C)ncc1C 426374458 YUCKMRLQNGJBRR-LBPRGKRZSA-N 256.353 3.224 0 50 CGAA c1ccc([C@H]2OC[C@@H]3O[C@@H](c4ccccc4)O[C@@H]3CO2)cc1 239377485 NZNJTQFQVFJPKJ-USTZCAOPSA-N 298.338 3.215 0 50 CGAA C[C@@H]1C[C@H](NC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC(C)(C)C1 239135335 LCADKEWTKZOPFD-ZOBORPQBSA-N 295.423 3.208 0 50 CGAA N=C1SCCN1Cc1c(Cl)cccc1Cl 96027868 QNBDDSPDBPAXOI-UHFFFAOYSA-N 261.177 3.477 0 50 CGAA Cc1cc2cc(NC(=O)N3CCSCC3)ccc2o1 95507191 UIDPFRYGMSPOMP-UHFFFAOYSA-N 276.361 3.322 0 50 CGAA O[C@H]1CCCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1 294091055 RLOOUZCXMKBKPB-ZDUSSCGKSA-N 291.288 3.191 0 50 CGAA CC[C@@H](c1cc(C)ccn1)n1cnc2cccc(C)c2c1=O 584894073 MPOOJKRCXWEPTM-INIZCTEOSA-N 293.370 3.408 0 50 CGAA Cc1nccn1C[C@H]1CCCN(Cc2ccsc2)C1 670438875 OFJWARLVLLJWTM-AWEZNQCLSA-N 275.421 3.165 0 50 CGAA CN(CCCn1cccn1)Cc1ccccc1OC(F)F 670454644 BYJZPAMYYCDSAB-UHFFFAOYSA-N 295.333 3.007 0 50 CGAA CC(C)(C)OC(=O)NC1(C(=O)O)CC2(CCCCC2)C1 1775956439 BOERHISUPIBZAP-UHFFFAOYSA-N 283.368 3.079 0 50 CGAA Cc1cc(CN(C)c2ccc(Br)c(C)n2)no1 223878559 VQKQOJJAGWAJMA-UHFFFAOYSA-N 296.168 3.085 0 50 CGAA CC1(CNC(=O)N2CCC(c3ccncc3)CC2)CCC1 190551662 JIRXBGKDFTUYFB-UHFFFAOYSA-N 287.407 3.161 0 50 CGAA CCC[C@@]1(COC)CCCN1Cc1nc(CC(C)C)no1 194933964 CRDGHBGZAGSRMT-INIZCTEOSA-N 295.427 3.049 0 50 CGAA O[C@@H](c1cccs1)C1CCN(C2CCSCC2)CC1 1529155403 RYIDCJYJOFQEBY-OAHLLOKOSA-N 297.489 3.389 0 50 CGAA CC(C)Cc1cc(Cn2ccnc2-c2cnsc2)on1 1857692005 KMNSAPRDCNZHHL-UHFFFAOYSA-N 288.376 3.241 0 50 CGAA CCn1c(S)nnc1COc1ccc(Cl)c(C)c1 6519969 YQKZBPYMQSOTAF-UHFFFAOYSA-N 283.784 3.128 0 50 CGAA in-vitro C[C@H](C(=O)N1CCCC[C@H]1Cc1ccc(O)cc1)C1CC1 1616038624 JWMDMRMOBGTVQD-BBRMVZONSA-N 287.403 3.362 0 50 CGAA CCOC(=O)c1[nH]c(-c2ccc(OC)c(C)c2)cc1C 259504690 CSSLZKFSYDSCON-UHFFFAOYSA-N 273.332 3.484 0 50 CGAA COC(=O)Cc1c(Br)oc2cc(C)ccc12 5202509 CXHYILYRHJCJDB-UHFFFAOYSA-N 283.121 3.219 0 50 CGAA COCc1nn2c(C)cc(C)nc2c1-c1ccccc1 5002174 FLOCGSRDOFWZIL-UHFFFAOYSA-N 267.332 3.160 0 50 CGAA CCc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 5134449 FRMBCWSLVRQGGF-UHFFFAOYSA-N 287.384 3.000 0 50 CGAA COCCOc1ccc(NC(=O)c2cccc(C)c2)cc1 14646215 CKCNCMHIZAKSJI-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA c1ccc2c(c1)Cc1ccccc1C2N1CCOCC1 19899050 RBRIOJAANVTANC-UHFFFAOYSA-N 265.356 3.012 0 50 CGAA CC(C)C/C=C(\CN1CC2(CN(C)C2)C1)c1ccccc1 1857670692 DRJUDXCPEKBODN-VCHYOVAHSA-N 284.447 3.364 0 50 CGAA COc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 188388 HEJDLZCPUMPMNS-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA CCC(C)(C)NC(=O)c1ccc(Br)cc1 619915 MVNSIMDMFVRNPD-UHFFFAOYSA-N 270.170 3.368 0 50 CGAA O=C(O)c1ccc(C(=O)N2CCC[C@@H]2C2CCCCC2)o1 237976565 IUQFVBNCKNSREA-GFCCVEGCSA-N 291.347 3.163 0 50 CGAA Cc1cc(C(F)(F)F)nc(NCCc2ccccc2)n1 215044 YPHPJFYMYLSQQW-UHFFFAOYSA-N 281.281 3.458 0 50 CGAA Cc1ccc(O)c(CN[C@H]2CCCC[C@H]2C(F)(F)F)n1 112716542 HGBQRXODPKZVMA-MNOVXSKESA-N 288.313 3.306 0 50 CGAA CC(=O)CCc1ccc(OCCN2CCCCC2)cc1 4843187 PLEVRBSOFBZOET-UHFFFAOYSA-N 275.392 3.073 0 50 CGAA Cc1csc(NC(=O)c2ccc(F)cc2Cl)n1 6700397 VSVUURHYGYONFL-UHFFFAOYSA-N 270.716 3.496 0 50 CGAA CC(C)c1cccc(CN2CCC(C)(CO)CC2)c1 660283663 OTXUULDNINQQSZ-UHFFFAOYSA-N 261.409 3.404 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccc(F)cc1 259116 NZAOMCCTYFTVRL-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA Cc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1 352992 OEZQYIVRFAZVRI-UHFFFAOYSA-N 287.344 3.462 0 50 CGAA COC(=O)c1ccc(OC(=O)Nc2ccccc2F)cc1 399403 ONADNZIHOAEWTD-UHFFFAOYSA-N 289.262 3.223 0 50 CGAA Cc1ccc(OC[C@H](O)CN2C[C@H](C)C[C@@H](C)C2)c(C)c1 448268 QZSYUWQELBNZEE-BFYDXBDKSA-N 291.435 3.021 0 50 CGAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1 452772 XUXJIMPTMMWXPR-UHFFFAOYSA-N 270.357 3.122 0 50 CGAA CC(C)c1ccc(OCCCCCCNCCO)cc1 2898138 LFTPQAMCLHWXIL-UHFFFAOYSA-N 279.424 3.331 0 50 CGAA Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 4656317 IOLDZYWCKBEIQU-ZDUSSCGKSA-N 297.354 3.257 0 50 CGAA Cc1nc(N(C)Cc2ncccc2C)c2ccsc2n1 55167002 IMCYHKBGNZATFU-UHFFFAOYSA-N 284.388 3.340 0 50 CGAA Cc1ccccc1-c1noc(-c2cccc(N)c2)n1 8701873 IGMJMEQGMYPTHV-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA CC[C@H](C(=O)O)N1C[C@H](c2ccccc2C)C[C@H]1C 248951573 KNSMBIIDJQEXBT-UMVBOHGHSA-N 261.365 3.036 0 50 CGAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1 10331528 YBMFZABEJUPITN-UHFFFAOYSA-N 283.327 3.295 0 50 CGAA O=C(O)c1cc(Cl)c(Br)cc1Cl 23623526 DVJHKDHDHAPDPH-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA CC(=O)c1cnn(-c2ccc(Br)cc2)c1C 20216594 PWWAUJOHWRLAEF-UHFFFAOYSA-N 279.137 3.146 0 50 CGAA CC[C@H]1CC[C@H](NC(=O)c2cc(C(C)C)nn2C)CC1 479613913 GNAIJKITBGLCJZ-JOCQHMNTSA-N 277.412 3.242 0 50 CGAA OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCCN1 3632769 BPUCFKSONPJZJK-SFHVURJKSA-N 281.399 3.455 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2snnc2C(C)C)on1 240128349 IQEUVGCMIQPNFM-NSHDSACASA-N 292.408 3.295 0 50 CGAA Cc1ccccc1NC(=O)c1ccc(Cn2ccnc2)cc1 38833195 ALOTYTBZYBONAP-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA CC[C@H](O)Cn1ccnc1-c1cccc(Br)c1 156867000 AIABKXGEQPAXLL-LBPRGKRZSA-N 295.180 3.084 0 50 CGAA COc1ccc(OC(F)F)c(/C=C/c2ccncn2)c1 157343925 BWIQHMUWHJNKMZ-NSCUHMNNSA-N 278.258 3.257 0 50 CGAA NC(=O)c1ccccc1-c1ccc(-c2csc(N)n2)cc1 32517878 ZASHJNLLOBYDAS-UHFFFAOYSA-N 295.367 3.158 0 50 CGAA CCC[C@H](C(=O)N1CCCC[C@H]1c1ncon1)C(C)C 158245811 VBARHCZKMLGRBB-STQMWFEESA-N 279.384 3.196 0 50 CGAA COc1ccc(CN2CCCC[C@@H]2CCN(C)C)cc1F 72427002 JTNRNHPRSYEVKD-OAHLLOKOSA-N 294.414 3.141 0 50 CGAA CC(C)[C@@H]1CCCCCN1C(=O)c1ccn(CC(F)F)n1 240744084 HUKRUMPRTJJBIB-ZDUSSCGKSA-N 299.365 3.189 0 50 CGAA CCc1cc(C(=O)N2CCCC[C@H]2c2cc[nH]n2)ccc1O 291808236 FFCZKGLXKIUOAO-HNNXBMFYSA-N 299.374 3.045 0 50 CGAA Cc1ncc(Br)c(C)c1Br 85224342 PMSXUNNEIVSIBR-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA Cc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1 144468402 HFIKXJHFFUAPGD-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA CCOC(=O)CCCSc1ccccc1OC 96024753 DPABXAREEOOTKN-UHFFFAOYSA-N 254.351 3.131 0 50 CGAA CC(C)C[C@]1(C)CCCN1C(=O)NCc1ccn(C)c1 298124306 ZMIULPWDZURBIW-INIZCTEOSA-N 277.412 3.135 0 50 CGAA c1ccc2c(c1)CCO[C@H]2CNc1nnc(C2CCC2)o1 95375705 LGSOUHXUTUDFES-AWEZNQCLSA-N 285.347 3.063 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N1CCn2cccc2[C@H]1c1ccccc1 252167557 QQWPKBNLFABFAV-FRFSOERESA-N 280.371 3.076 0 50 CGAA Cc1nc(C)c([C@H](C)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)s1 184428441 RRERBEUAHDSFNS-FATJJJSSSA-N 292.448 3.368 0 50 CGAA C[C@@H]1Cc2cc(-c3cnn4c3CCCC4)ccc2O1 863973715 QBWVXTSXTWHCMN-LLVKDONJSA-N 254.333 3.210 0 50 CGAA O=C(c1cc2sccc2[nH]1)N1CC[C@@H](C2CCC2)C1 1875266006 ZVFDIFWPTZQSGQ-LLVKDONJSA-N 274.389 3.492 0 50 CGAA Cc1ccc(-c2nncn2C)cc1[C@@]12CCC[C@H]1C2 1875304602 OUZYLCZPKHIJRY-XJKSGUPXSA-N 253.349 3.232 0 50 CGAA Cc1ccccc1[C@@H](C)Cc1nc(-c2nccn2C)no1 273895468 LUJMGJOLIYCGCP-LBPRGKRZSA-N 282.347 3.125 0 50 CGAA CC(C)c1cnc(NCc2cc(C(N)=O)cs2)s1 170594979 OIEGDMPZNVEAIK-UHFFFAOYSA-N 281.406 3.039 0 50 CGAA CCOc1ccccc1C(=O)N1CCOCc2ccccc21 279614402 YIGATFNWIVGCEF-UHFFFAOYSA-N 297.354 3.262 0 50 CGAA Cc1ccccc1-c1csc(=O)n1Cc1cccnc1 193629337 VFEUNKBUMUUFHG-UHFFFAOYSA-N 282.368 3.329 0 50 CGAA CCc1cc(C(=O)N2CCC[C@@H]2CCc2ccccc2)[nH]n1 194104767 GZGOYELOJRCLII-MRXNPFEDSA-N 297.402 3.210 0 50 CGAA C[C@@H]1COCC[C@H]1c1nc(Cc2ccc(Cl)cc2)no1 194893203 SPWRPWVDKSKRRC-ZWNOBZJWSA-N 292.766 3.454 0 50 CGAA CC[C@H](C)n1nc(C)cc1NC(=O)c1ccsc1 1529113821 JUXJPRPLTLTXSE-JTQLQIEISA-N 263.366 3.476 0 50 CGAA CCC(CC)(CN[C@@H](C)c1cc2n(n1)CCCC2)OC 1616038900 UJJYWZJIXBUFBC-ZDUSSCGKSA-N 279.428 3.075 0 50 CGAA O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cccnc1 5740978 GFGMISOSPOPSHN-QCTDOKRBSA-N 276.295 3.091 0 50 CGAA C[C@@H]1CCCN(C(=S)Nc2ccc(F)cc2)C1 13497343 FTDBGJJOBNBGEW-SNVBAGLBSA-N 252.358 3.254 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)Cc1ccc(F)cc1 15471957 AIGXQXBNRZMBEK-LBPRGKRZSA-N 287.334 3.254 0 50 CGAA O=C1Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2N1 1250450778 NQZKTNBUPYFFQD-UHFFFAOYSA-N 278.233 3.262 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cccc(F)c1 227218389 DHKFFWGCTJKJLF-QEJZJMRPSA-N 277.339 3.043 0 50 CGAA CCOc1ccc2[nH]c(=NCc3ncoc3C)sc2c1 398045302 BLZGFTOAWGTTGR-UHFFFAOYSA-N 289.360 3.025 0 50 CGAA Cc1ncc2ccccc2c1-c1cccc(O)c1CO 2325821367 JGTMVEJSHRJKCU-UHFFFAOYSA-N 265.312 3.408 0 50 CGAA C[C@@H]1N=C(c2ccccc2)[C@]2(c3ccccc3)[C@H](C)[N@@]12 1857795342 XZLNFPPKSCCWQA-LOSGSANQSA-N 262.356 3.435 0 50 CGAA COc1ccc(C(=O)Oc2ccc(F)cc2)cc1OC 149115 FUJOARMILDMRJN-UHFFFAOYSA-N 276.263 3.062 0 50 CGAA CCCN(Cc1ccc(OC)c(OC)c1OC)CC1CC1 277516 WAAGUKFPQMNOKL-UHFFFAOYSA-N 293.407 3.334 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1Cl 339852 YPFYXQWSXYLTBQ-VXGBXAGGSA-N 293.750 3.254 0 50 CGAA Cc1ccc(SCC(=O)NCc2ccccc2)cc1 379384 ZCVGBMHUNZITFH-UHFFFAOYSA-N 271.385 3.404 0 50 CGAA COC(=O)c1ccc2cc1CCc1ccc(cc1)CC2 393234 VKICZEJJIQFFJB-UHFFFAOYSA-N 266.340 3.357 0 50 CGAA Cc1ccccc1SCn1nnc2ccccc21 406761 RAFMGQRYWGJTEM-UHFFFAOYSA-N 255.346 3.490 0 50 CGAA Cc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2 612717 KTCGAVDPGZGIKI-UHFFFAOYSA-N 298.342 3.390 0 50 CGAA Cc1cc(C)nc(S[C@H](C)C(=O)Nc2ccccc2)n1 619087 YJUPOUJZZZOVAZ-GFCCVEGCSA-N 287.388 3.213 0 50 CGAA Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1 2497927 TYYIPMMXLOQHAZ-UHFFFAOYSA-N 254.648 3.028 0 50 CGAA CSc1ccccc1C(=O)Nc1nccs1 2652430 TWDQHPOYPHGISY-UHFFFAOYSA-N 250.348 3.117 0 50 CGAA Cc1cccc(OCC(=O)Nc2cc(C)ccc2O)c1 2880858 QRSGMNRMRKEVOZ-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1cc(NC(=O)c2ccc(Br)s2)no1 4194482 QYGIBLFZGZRNGH-UHFFFAOYSA-N 287.138 3.059 0 50 CGAA CC[C@@](C)(NS(=O)(=O)c1ccccc1)c1ccccc1 4576671 QTHOIGGNRMKDSZ-MRXNPFEDSA-N 289.400 3.290 0 50 CGAA Cc1cccc(NC(=O)CCN2CCCCCC2)c1 4725011 GPJJDHCZFRLZPY-UHFFFAOYSA-N 260.381 3.200 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccc(C)o2)cc1 6730847 AESLAVLSVDFJNW-NSHDSACASA-N 259.305 3.088 0 50 CGAA CCOCCCNC(=O)c1ccccc1SC(C)C 8499273 JLADNZVQEREBEL-UHFFFAOYSA-N 281.421 3.344 0 50 CGAA Cc1cc(CCNC(=O)NC2CC(C)C2)ccc1Cl 463363778 CHNCWWRBOVJGFX-UHFFFAOYSA-N 280.799 3.289 0 50 CGAA Cc1nnc([C@@H](C)N2CC[C@@H](Cc3ccc(F)cc3)C2)o1 247067525 YCTVHUMTHJBFIE-RISCZKNCSA-N 289.354 3.143 0 50 CGAA Cc1cc(NCCN(C)C)nc2cc(Cl)ccc12 23634164 QQMOLGQBUAOXHS-UHFFFAOYSA-N 263.772 3.170 0 50 CGAA CC(C)[C@H]1CCCCN1C(=O)CCCc1ccccn1 117200001 RJLWKCJIVXZZHS-MRXNPFEDSA-N 274.408 3.441 0 50 CGAA COC(=O)c1cc(Br)cc2ccccc12 61969145 BAIYNFZNNISXSV-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc(F)cc1 1429213 MLWWERDDFYOANA-UHFFFAOYSA-N 295.317 3.323 0 50 CGAA CC(C)Oc1ccccc1O[C@@]12CCCN(CC1)C2 67956212 ROUORRBXGNJAPT-INIZCTEOSA-N 261.365 3.091 0 50 CGAA O=C(c1ccc(F)cc1)[C@H]1CCCN(Cc2ccncc2)C1 156164821 CILJWHLYZKVSDG-INIZCTEOSA-N 298.361 3.316 0 50 CGAA CN(CCC1(O)CCCC1)Cc1c(F)cccc1F 215867051 XHNMJTUHUGXKSD-UHFFFAOYSA-N 269.335 3.092 0 50 CGAA CCN(Cc1csc(C(C)=O)c1)CC1CCOCC1 216018866 QCTFRZJCSQJESR-UHFFFAOYSA-N 281.421 3.199 0 50 CGAA Cc1cc(Cn2ccnc2[C@@H](C)c2ccccc2)on1 71589705 SZOKOOWHTCYUKZ-ZDUSSCGKSA-N 267.332 3.380 0 50 CGAA Cc1ccc2c(=O)n([C@@H](C)Cc3cccnc3)cnc2c1C 32533111 SNCBQXWUGLHHQM-ZDUSSCGKSA-N 293.370 3.212 0 50 CGAA O=C(Cc1ccc(O)c(Cl)c1)N1C[C@@H]2CCC[C@H](C2)C1 216023115 KCUOPOIUGGVQME-CHWSQXEVSA-N 293.794 3.237 0 50 CGAA CCc1nc(C)c(C(=O)N(C)[C@@H](C)c2nc(C)cs2)o1 216355214 RCAVPZTZVLIUPG-JTQLQIEISA-N 293.392 3.144 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCCc2ccco2)cc1 47531391 RNXQTXJJVXFMBV-CYBMUJFWSA-N 289.400 3.428 0 50 CGAA Cc1cnc(NC(=O)N[C@@H]2CCCC2(C)C)s1 176406717 COJQBYIZNFAORT-SECBINFHSA-N 253.371 3.152 0 50 CGAA Cc1nnc(NCc2ccc(C(F)(F)F)cc2C)o1 225505060 MEJLSKACBGXXOK-UHFFFAOYSA-N 271.242 3.317 0 50 CGAA CCCCN(C)C(=O)NCc1c[nH]nc1-c1ccccc1 426484437 KXXFBPAWNQLUGT-UHFFFAOYSA-N 286.379 3.018 0 50 CGAA COc1cc(C)sc1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 82106943 ASGFURAMJCYJLT-SRVKXCTJSA-N 279.405 3.374 0 50 CGAA CNC(=O)NCc1ccc(-c2ccc3c(c2)C[C@@H](C)O3)cc1 179105650 WPCQWYWOBBJBOT-GFCCVEGCSA-N 296.370 3.106 0 50 CGAA CC(=O)c1ccc(NCCO[C@H]2CCCC[C@H]2C)nc1 180979958 FKGXDTSMFSOURU-DOMZBBRYSA-N 276.380 3.291 0 50 CGAA O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)NC1CC1 253413688 VKSJVZNZJQZFNY-HNNXBMFYSA-N 288.778 3.400 0 50 CGAA O=C(CCc1cn[nH]c1)N1CCC[C@@H](c2ccccc2)CC1 827929524 VFJQZMJHNPLBGD-QGZVFWFLSA-N 297.402 3.139 0 50 CGAA CCCCn1nc(-c2ccco2)nc1CSC 670472330 MDQCLCBIZKPCDR-UHFFFAOYSA-N 251.355 3.201 0 50 CGAA Brc1cnc(CSC2=NCCS2)s1 306479116 BCVZSYFQANPLBU-UHFFFAOYSA-N 295.252 3.242 0 50 CGAA Cc1ncc(CC(=O)N2C[C@@H](c3ccccc3C)C[C@H]2C)o1 639809354 SCYGLGLUWSXUSM-HIFRSBDPSA-N 298.386 3.239 0 50 CGAA Cc1nnsc1CN1CCCCC[C@@H]1C(F)(F)F 904217899 VJFJRASAXUHFQY-SNVBAGLBSA-N 279.331 3.153 0 50 CGAA CC(=O)N(C)Cc1nc(C2CC(C)(C)CC(C)(C)C2)no1 664978440 ASJNAMRMKZPSFM-UHFFFAOYSA-N 293.411 3.368 0 50 CGAA COc1ncnc(C)c1-c1cc(F)cc2cccnc12 1506428732 QPQOMGPUAZRUOI-UHFFFAOYSA-N 269.279 3.148 0 50 CGAA CCc1ccc(OCCN(CC)Cc2cnc(C)cn2)cc1 1529182749 ZHJWERPYTHNVNH-UHFFFAOYSA-N 299.418 3.248 0 50 CGAA CC1=CC2(CCN(C3Cc4ccccc4C3)CC2)OCC1 1704301416 YIQDQSWMPYDGIE-UHFFFAOYSA-N 283.415 3.355 0 50 CGAA OCc1ccccc1-c1nnc2n1C1C[C@@H]3CC2C[C@@H](C1)C3 1775977106 DUXQUKOEBLHQFK-XOEAPDPESA-N 295.386 3.286 0 50 CGAA CC[C@]12C[C@H]1CN(C(=O)CCCc1ccc(OC)cc1)C2 1772806703 IYJVZACNAVJNSB-MAUKXSAKSA-N 287.403 3.276 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 5582689 AJCNHLVLSVABDS-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA O=C(Cc1cccs1)Nc1ccc(Br)cn1 13746810 KYUGODPHXJYYIB-UHFFFAOYSA-N 297.177 3.087 0 50 CGAA Cc1cccc(NS(=O)(=O)Cc2ccccc2F)c1C 16577698 KTMXSCBZODSYMO-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA Cc1ccc(/C=C2\N=C(c3ccccc3C)OC2=O)o1 4507654 PFMGIUCBODHJCG-ZROIWOOFSA-N 267.284 3.241 0 50 CGAA OCC1(Nc2nc(C(F)F)nc3ccccc23)CCCC1 301598385 XREKWVNCWBAPHQ-UHFFFAOYSA-N 293.317 3.284 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2ccc(C(=O)O)o2)cc1C 262166737 LBUQOJQIWZYRGT-NSHDSACASA-N 287.315 3.086 0 50 CGAA Cc1nc2cc(-c3cnn4cccnc34)ccc2s1 1240929569 YVJGRFRMOMEXLJ-UHFFFAOYSA-N 266.329 3.314 0 50 CGAA C[C@@H](c1cccs1)N(C)CCn1cc(Cl)cn1 459293290 FJGRQIYTQZDPPP-JTQLQIEISA-N 269.801 3.291 0 50 CGAA COc1ccccc1N1CCN(C[C@H]2CC=CCC2)CC1 5393972 KSLAKFCJGYODCV-INIZCTEOSA-N 286.419 3.174 0 50 CGAA CCOc1ccccc1OCCCN1CCCCC1 2932172 IJNUTLMZGDZHQP-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA COc1ccc(OCCN[C@H]2CCC[C@@H](OC)CC2)cc1 885908503 TUOIUNXMZUTJCK-LSDHHAIUSA-N 293.407 3.011 0 50 CGAA COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 95926 BUKQZJZSLPYEOY-UHFFFAOYSA-N 295.338 3.490 0 50 CGAA CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1 461949111 PJBDBRBIUFIAFW-UHFFFAOYSA-N 293.440 3.148 0 50 CGAA C[C@H](CCN(C)C1CCN(C)CC1)c1ccccc1 279312 QYRAWYYKHBSOFG-OAHLLOKOSA-N 260.425 3.206 0 50 CGAA CCOc1cc(Br)c(C=O)cc1OCC 336070 VUYKUJPMDHPGFA-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1 352823 RAABXFLZCOCXHQ-UHFFFAOYSA-N 291.347 3.059 0 50 CGAA O=C1c2cc3ccccc3cc2C(=O)N1c1ccc(O)cc1 432254 NPLDYKRBYRQGCS-UHFFFAOYSA-N 289.290 3.346 0 50 CGAA O=C(CCc1ccccc1)NCc1ccc(F)cc1 442938 GDUBLSOQJYDQTC-UHFFFAOYSA-N 257.308 3.075 0 50 CGAA CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccco1 461112 MWNWKGAKUWGKRF-UHFFFAOYSA-N 293.750 3.407 0 50 CGAA CCC(C)(C)NC(=O)c1ccc(SC)cc1OC 620629 NUKUPBRLQDWVJL-UHFFFAOYSA-N 267.394 3.336 0 50 CGAA CCCOc1cccc(-c2cc(OC)c(C)[nH]c2=N)c1 2356149447 APTNPMCORSFQPU-UHFFFAOYSA-N 272.348 3.267 0 50 CGAA CCOc1cccc(C(=O)Nc2cccc(C(=O)OC)c2)c1 2838573 ZNQUPHSPPRTZGQ-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA C[C@H](c1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O 4164084 NMEPQDAGKXIZJG-RHSMWYFYSA-N 293.366 3.365 0 50 CGAA CCCCCc1c(C)nc(N2C[C@@H](C)C[C@H](C)C2)[nH]c1=O 4740154 HOYPJGAKAMQEDI-STQMWFEESA-N 291.439 3.293 0 50 CGAA CCCOc1ccccc1OCCN(CC)CC 4868711 IZCMLUWPEUGPBH-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA Cn1nc(C(C)(C)C)c2[nH]c([C@H]3CCOC(C)(C)C3)nc21 102422024 BNTLSRKZBTWEEM-JTQLQIEISA-N 290.411 3.267 0 50 CGAA O=C(Nc1ccccc1F)[C@@H]1COc2ccccc2C1 8843798 ZZZUOJADRMUBSG-LBPRGKRZSA-N 271.291 3.016 0 50 CGAA CCOC(=O)C1(COc2ccc(Br)cc2)CC1 117695342 LBOAXSVJAYVQEA-UHFFFAOYSA-N 299.164 3.171 0 50 CGAA CCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1Cl 57541782 DRBYREBQTXOEPR-SNVBAGLBSA-N 295.688 3.312 0 50 CGAA COCCN(Cc1ccccc1C)C(=O)C1CCCC1 55042459 QZSFTPXKLZZPTO-UHFFFAOYSA-N 275.392 3.160 0 50 CGAA c1ccc(CN2CCC(Cc3noc(C4CC4)n3)CC2)cc1 65372360 RVAZIKPZYIZHPQ-UHFFFAOYSA-N 297.402 3.402 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCN=C2c2ccccc2)c1 20033167 ANWLQBCRLBWKJE-UHFFFAOYSA-N 278.355 3.206 0 50 CGAA NCCN[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 22917472 FTVSEGQKCYXAEW-HNNXBMFYSA-N 278.758 3.117 0 50 CGAA C(=C/c1ccco1)\c1ccnc(N2CCCCC2)n1 67320886 CARKOXPEOIQCMD-VOTSOKGWSA-N 255.321 3.230 0 50 CGAA C[C@H](N[C@@H]1CCCC[C@H]1OC1CCCC1)c1cnccn1 252486565 LMVASRNFRZVCKW-YSVLISHTSA-N 289.423 3.398 0 50 CGAA CC1(C)CCCC[C@H]1NCc1nc(-c2ccco2)no1 119785449 BDWNUELHYXDPIC-GFCCVEGCSA-N 275.352 3.388 0 50 CGAA CCCCCOc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 2191970 ABQKBYVHOVAZNP-KGLIPLIRSA-N 295.404 3.044 0 50 CGAA CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N 2838657 BCGKWKXODYXQCM-UHFFFAOYSA-N 298.433 3.069 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCc1ccc(F)c(Cl)c1 121120157 IHAJDJGIQHYZAE-SECBINFHSA-N 255.720 3.141 0 50 CGAA Cc1cc(C(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@H]32)no1 253419281 KNLYCYLYVXIICV-ZMSDIMECSA-N 296.370 3.391 0 50 CGAA Cc1nnc(S[C@@H](C)c2ccc(C(C)(C)C)cc2)n1N 121530368 JRIYDASCJSAZMC-JTQLQIEISA-N 290.436 3.451 0 50 CGAA CCc1c(C(=O)Nc2cccc3ncccc23)ccn1C 361311429 XJVDWRIGYQDNHC-UHFFFAOYSA-N 279.343 3.388 0 50 CGAA CCC[C@@H]1C=CCN1C(=O)c1ccc2nc(C)oc2c1 215629962 AIGSLARKBWDALF-CYBMUJFWSA-N 270.332 3.317 0 50 CGAA CCCC[C@H](CO)N[C@H](C)CCc1ccc(OC)cc1 32551012 DJAQQGSUEOJESA-GDBMZVCRSA-N 279.424 3.157 0 50 CGAA CCCc1nnc2sc(Cc3ccc(C)cc3)nn12 71746611 PWZLBWSLGCDVKY-UHFFFAOYSA-N 272.377 3.038 0 50 CGAA CC(=O)c1ccc(O[C@@H]2CCCC[C@H]2O)c(Cl)c1 132566065 OASORNJZGNXSNE-TZMCWYRMSA-N 268.740 3.225 0 50 CGAA O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cc(Cl)c[nH]1 426684566 VEVJLSNMIGUOIJ-OUAUKWLOSA-N 264.756 3.000 0 50 CGAA Cc1ccccc1CN(C)C(=O)CC[C@@H](C)N1CCCC1 426551358 REQQMGWYQJESTI-MRXNPFEDSA-N 288.435 3.218 0 50 CGAA CCn1ccc(-c2ccc(Br)cc2)n1 95217948 ZXTLJTOCCOOWTE-UHFFFAOYSA-N 251.127 3.333 0 50 CGAA Cc1ncc(C(=O)N2CCC(c3ccccc3)CC2)c(C)n1 182681221 SFBLLXNNSLUVGR-UHFFFAOYSA-N 295.386 3.113 0 50 CGAA Cc1nc2c(C(=O)N(CC(F)F)C(C)C)cccc2o1 279849724 AYZLUFVHTQRPNY-UHFFFAOYSA-N 282.290 3.252 0 50 CGAA CC(C)Cc1cc(CNC(=O)[C@@H]2CCc3ccccc32)on1 670467965 FPULPLVJBJTSFH-QGZVFWFLSA-N 298.386 3.219 0 50 CGAA CO[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1C(C)C 1875274279 BPUOOPPSVLWVTG-JKSUJKDBSA-N 275.392 3.241 0 50 CGAA C[C@H](O)c1cn(Cc2c(Cl)cccc2Cl)cn1 1875274927 AIOAGZRWBBTFBS-QMMMGPOBSA-N 271.147 3.292 0 50 CGAA CC(=O)Nc1ccc2c(c1)CN(c1ccccc1)C2 1875321540 MHYBFRWWELXJCW-UHFFFAOYSA-N 252.317 3.165 0 50 CGAA O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1 1185694972 FLGJHKPOPFPOCX-UHFFFAOYSA-N 263.684 3.085 0 50 CGAA O=C(O)c1ccc(Br)cc1OC(F)(F)F 40442501 LMFGPGVCUFRLQC-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA in-vitro CC(C)(C)NC(=O)c1cccc(-c2ccncc2)c1 202267069 MLMWGMWWTDJAJX-UHFFFAOYSA-N 254.333 3.277 0 50 CGAA Cc1cc(=O)c(OCc2ccc(Br)cc2)co1 170598295 BLXCKNJAZGPYAC-UHFFFAOYSA-N 295.132 3.290 0 50 CGAA C[C@@H]1CC(Nc2ncnc3ccc(F)cc23)C[C@@H](C)O1 301961109 MNVXOGGVINYWAK-NXEZZACHSA-N 275.327 3.137 0 50 CGAA CC[C@@H](NCc1cncc(F)c1)c1c(C)noc1C 170601196 KOCKPCKDBKFRCQ-CYBMUJFWSA-N 263.316 3.066 0 50 CGAA O=C(CN1CCC[C@@H]1C1CCC1)NC1CCCCCCC1 170621002 BVAMRUIOULBDSR-QGZVFWFLSA-N 292.467 3.480 0 50 CGAA CCSc1cccnc1C(=O)N(C)[C@@H](CC)CSC 410664814 SSXAGSSNKIAVEM-NSHDSACASA-N 298.477 3.407 0 50 CGAA CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 665186873 ZNMKRPQVLHSOND-UHFFFAOYSA-N 268.316 3.030 0 50 CGAA C=CC(=O)N1CCC[C@H]1c1c(C)nn(CC(C)C)c1Cl 585086924 SEWAJFIRJJLHII-LBPRGKRZSA-N 295.814 3.350 0 50 CGAA C/C(=C\C(=O)CC(C)C)[C@@H]1CC=C(C(=O)O)CC1 205036612 IVWKCWHRLFIGCR-LMMOQWNQSA-N 250.338 3.359 0 50 CGAA biogenic O=C(c1ccc(Br)s1)N1CCCCC1 16580309 UZJBVHPWZQBKIY-UHFFFAOYSA-N 274.183 3.137 0 50 CGAA COc1ccccc1/C=C1\C(=O)Nc2ccccc21 12339645 NEQZEVOPIKSAJP-RAXLEYEMSA-N 251.285 3.188 0 50 CGAA CC(C)(C)C1CCC(OC[C@@H](O)CN2CCCCC2)CC1 12381378 CENOXFXHNKZZRG-CGZBRXJRSA-N 297.483 3.455 0 50 CGAA C[C@@H]1CCCN(C(=O)c2ccc(CN3CCCC3)cc2)C1 13669932 APPLKGQVARMUQH-OAHLLOKOSA-N 286.419 3.155 0 50 CGAA c1ccc(Cc2ccccc2O[C@H]2CCCNC2)cc1 14631660 ZDLQOHMCALKCGB-KRWDZBQOSA-N 267.372 3.408 0 50 CGAA Cc1oc(-c2ccsc2)nc1CN1C[C@H](C)O[C@H](C)C1 15041961 UVYRKDFZXHGOFE-PHIMTYICSA-N 292.404 3.321 0 50 CGAA CC[C@H](Cc1ccccc1)c1nc(-c2ccncn2)no1 685006929 QYYWWDRALZIKJC-CYBMUJFWSA-N 280.331 3.263 0 50 CGAA CN(CCSC1CCCCC1)C[C@@H]1CCOC1 252481972 CWBUYGUCERSRAZ-ZDUSSCGKSA-N 257.443 3.021 0 50 CGAA O=C(Nc1cnc2ccccc2c1)NC1CCCC1 9874525 RXQFXEJFMYUCDU-UHFFFAOYSA-N 255.321 3.299 0 50 CGAA CC1(C)CC[C@H]1C(=O)N1CCCc2ccccc2C1 668402209 JLFIVRLOHOCMMX-HNNXBMFYSA-N 257.377 3.398 0 50 CGAA Cc1nc(CN[C@@H]2CCc3c(O)cccc32)c(C)s1 336264371 MATYOHPIAMOYRG-CYBMUJFWSA-N 274.389 3.243 0 50 CGAA CN(C)c1ccc(NC(=O)c2ccccc2F)cc1 195317 WAODPQULQMVPTL-UHFFFAOYSA-N 258.296 3.144 0 50 CGAA Cc1ccc(-c2cc(-c3ccccc3)nc(NN)n2)cc1 273028 YBUAXGFPEGKOTQ-UHFFFAOYSA-N 276.343 3.405 0 50 CGAA CSc1cccc(NC(=O)COc2ccccc2)c1 385782 WVMNTDGTRGRCQT-UHFFFAOYSA-N 273.357 3.426 0 50 CGAA Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1 570722 NMICZCLVNUHPSS-UHFFFAOYSA-N 282.387 3.444 0 50 CGAA O=C(O)C[C@H](c1ccncc1)c1c[nH]c2ccccc12 814065 UAXLGHAFKLPXEL-CYBMUJFWSA-N 266.300 3.170 0 50 CGAA O=C(O)CCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 1225890 GTWRPNCMRGJTMD-UHFFFAOYSA-N 281.311 3.061 0 50 CGAA C[C@@H](CN(C)C)N(C(=O)c1ccccc1)c1ccccc1 2021073 DIZFACPPEWMLEL-HNNXBMFYSA-N 282.387 3.284 0 50 CGAA CN(C)CCC[C@@]1(O)c2ccccc2COc2ccccc21 2037772 ZEKLFUWSVQYTOO-LJQANCHMSA-N 297.398 3.157 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCCC[C@@H]2C)c1C 3249999 GFZRRHNYHUDQBP-ZDUSSCGKSA-N 295.448 3.483 0 50 CGAA CCOc1c(CNCc2cccs2)cccc1OC 4488535 LBKWWIVNCIBESU-UHFFFAOYSA-N 277.389 3.445 0 50 CGAA CCOC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 4843170 ZYBFKSZTNPFGFD-UHFFFAOYSA-N 298.342 3.436 0 50 CGAA Cc1cc(C)cc(C(=O)NCCc2ccc(F)cc2)c1 6305368 NHMSRXKNWZYMLX-UHFFFAOYSA-N 271.335 3.415 0 50 CGAA Cc1ccc(C)c(N2CCN(Cc3cccnc3)CC2)c1 55292056 DEUWKMCPHWSCHP-UHFFFAOYSA-N 281.403 3.021 0 50 CGAA c1cncc(CN2CCO[C@H](CC3CCCCC3)C2)c1 65393665 XIVHJYDKSHTLFJ-QGZVFWFLSA-N 274.408 3.253 0 50 CGAA CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1 295867 HOUXYJOXPAQDMI-UHFFFAOYSA-N 281.363 3.349 0 50 CGAA aggregator Cc1ccc(C2(O)CCN(C[C@H]3CC=CCC3)CC2)nc1 67642831 NBFNUBVGFXVDCC-INIZCTEOSA-N 286.419 3.030 0 50 CGAA Fc1ccccc1CCn1ccnc1-c1cccnc1 67920446 KUEXFSHKCPIVKS-UHFFFAOYSA-N 267.307 3.327 0 50 CGAA COc1ccc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C)c(OC)c1 245705702 XIOBFIKLBNVPAC-UGFHNGPFSA-N 289.375 3.023 0 50 CGAA O=C(NC[C@H]1CCCCO1)c1[nH]c2ccccc2c1Cl 49121170 RONHVHDBGZGPOX-SNVBAGLBSA-N 292.766 3.120 0 50 CGAA CN(C)c1nc(Nc2cccc(O)c2)nc2ccccc12 41146932 IELQFYKDDVNUSW-UHFFFAOYSA-N 280.331 3.145 0 50 CGAA CCO[C@H](C)C(=O)N(Cc1ccccc1Cl)C1CC1 426529183 BBCVGGGLBWWOIQ-LLVKDONJSA-N 281.783 3.256 0 50 CGAA Cc1ccc(-c2ccc(C(N)=O)s2)c(-n2cccn2)c1 96135952 JWXKZVABIGIYTB-UHFFFAOYSA-N 283.356 3.008 0 50 CGAA O=C(O)c1cc(Br)c(C(F)(F)F)cc1F 396169679 SKRBSHQZFMLXRP-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA C=CC(=O)N[C@@H](C)Cc1cccc(OC2CCCC2)c1 1875365983 HTWNWQATLQMXHP-ZDUSSCGKSA-N 273.376 3.241 0 50 CGAA c1ccc(Oc2ccncc2)c(OC[C@@H]2C[N@]2CC2CC2)c1 1875381463 VYHIVPKCXBCSTE-YWZLYKJASA-N 296.370 3.347 0 50 CGAA COc1cccc([C@H]2CCN(CCC(C)(C)C)C[C@@H]2O)c1 1565511770 IUEFBEFBJHTELF-SJORKVTESA-N 291.435 3.282 0 50 CGAA C[C@H]1C[C@@H](C(=O)Nc2nc3ccsc3s2)CCO1 272043775 YLIRBUIYDHIXAA-YUMQZZPRSA-N 282.390 3.111 0 50 CGAA CC(C)(C)OC(=O)N1CC(COCc2ccccc2)C1 85477175 ONUHNLXBKPXAAV-UHFFFAOYSA-N 277.364 3.070 0 50 CGAA in-vitro Cc1ccc([C@H](C)NCc2nnc(C3CCC3)o2)o1 170077246 UXFYAFWZJBFKHZ-JTQLQIEISA-N 261.325 3.089 0 50 CGAA Cc1ccc(OCCCC(=O)N[C@H](C)c2cccnc2)cc1 170059399 AFRQJDIWNUCJRR-OAHLLOKOSA-N 298.386 3.426 0 50 CGAA CC(=O)c1ccc(NC(=O)CCN2CCCC[C@@H]2C)cc1 170621841 ZLFWIBYNFALAQH-ZDUSSCGKSA-N 288.391 3.092 0 50 CGAA C[C@@H]1C[C@H](CC(=O)NCC2(O)CCCC2)CC(C)(C)C1 170626780 ADMBLJJHPQEKTD-ZIAGYGMSSA-N 281.440 3.260 0 50 CGAA C[C@@H](Oc1ccc2c(c1)CCC2=O)c1nc(C2CC2)no1 186846918 XACAQZSWVYIZST-SECBINFHSA-N 284.315 3.216 0 50 CGAA Fc1ccc(CCN2CCO[C@H](C3CCC3)C2)cc1F 411881537 XNKRZNMDYQMYTI-INIZCTEOSA-N 281.346 3.008 0 50 CGAA CC(C)c1cnc(NCc2cn(C(C)(C)C)nn2)s1 191553376 UVXGMHIPPRWWTQ-UHFFFAOYSA-N 279.413 3.225 0 50 CGAA COc1ccc(CSc2nnc(S)s2)cc1 5359899 QIQLERNTZVEHDB-UHFFFAOYSA-N 270.404 3.128 0 50 CGAA CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 5477329 XFVIVGHXTDEZEP-ZDUSSCGKSA-N 289.400 3.289 0 50 CGAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C)C1 11817327 KRKADJQTSGWDFN-DBEXCURXSA-N 287.403 3.365 0 50 CGAA O=S(=O)(Cc1cccc(Cl)c1)Nc1ccc(F)cc1 16579522 WZFHYAIHXUJDGN-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA FC(F)(F)CCOc1cccc(C(F)(F)F)n1 169725730 HMAQCLVQZUSYRZ-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA CC[C@]1(C)CN(C(=O)Nc2cc(C(C)(C)C)on2)CCO1 225506623 WOGJBDPRJJBKOU-OAHLLOKOSA-N 295.383 3.005 0 50 CGAA Cc1nn(C)cc1C(=O)N1CCC[C@@H](c2ccccc2)CC1 113168461 ZMNALRFYRLJVDY-MRXNPFEDSA-N 297.402 3.138 0 50 CGAA CCOc1ccccc1CNc1cc(C(F)F)ncn1 928996549 VRCDSUHOGAAYMK-UHFFFAOYSA-N 279.290 3.425 0 50 CGAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(N)cc1 2867294 ZOOUWYGTWNUXLD-CYBMUJFWSA-N 268.360 3.020 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2ccc(F)cc2)c1 6741498 VWLWPYPLUOIZES-NSHDSACASA-N 273.307 3.325 0 50 CGAA COc1ccccc1N[C@@H](C)C(=O)Nc1ccccc1 9378699 VJLLZFNBPLHXLL-LBPRGKRZSA-N 270.332 3.134 0 50 CGAA Fc1cccc(Cl)c1CNC[C@@H]1CCc2nccn2C1 275519100 KYRZTAGHPBALLP-NSHDSACASA-N 293.773 3.028 0 50 CGAA Cc1oc(CC(C)C)c(CN2CCCCC2)c1C(=O)O 269394 QYABOXNIJNXKMM-UHFFFAOYSA-N 279.380 3.471 0 50 CGAA c1cc(-c2ccc(-c3cncc4nc[nH]c34)cc2)n[nH]1 2100555271 ONVNLQLIFQJOLU-UHFFFAOYSA-N 261.288 3.015 0 50 CGAA Cc1cccc(I)c1OC(C)C 40571702 CYWGKQIXUCLABJ-UHFFFAOYSA-N 276.117 3.387 0 50 CGAA CCOc1ccccc1NC(=O)Cc1cccs1 30815 ODIVIOPUQSURNG-UHFFFAOYSA-N 261.346 3.328 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(C)cc2C)cc1 101341 LBNGSBAPZGVJRR-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1ccc(C)c(NC(=O)COc2ccccc2)c1 127781 UCBCNEZMGLJKFS-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA O=C(NC(=S)Nc1ccc(F)cc1)c1cccs1 174047 ONGOBXDEDBMSGI-UHFFFAOYSA-N 280.349 3.014 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 236869 CDXOLTRKVPVLMP-UHFFFAOYSA-N 269.304 3.289 0 50 CGAA Cc1cccc(NC(=O)COc2ccccc2)c1C 335662 VSPHXDOKORUEPC-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1 359055 OTXOLUQWWJACCC-UHFFFAOYSA-N 289.187 3.216 0 50 CGAA O=C(O)CC(C(=O)O)=C(c1ccccc1)c1ccccc1 393036 GIQJJONBEIEFCV-UHFFFAOYSA-N 282.295 3.048 0 50 CGAA CCCN(CCC)C(=O)Nc1cc(OC)ccc1OC 395388 SVQRFUNDYMBJLT-UHFFFAOYSA-N 280.368 3.358 0 50 CGAA Brc1ccccc1O[C@@H]1CCCCO1 400090 PVDAGKNKQFWQDO-LLVKDONJSA-N 257.127 3.355 0 50 CGAA C[C@@H]1CCCC[C@]12NC(=S)N(c1ccc(Cl)cc1)N2 462358 LXEIIJVOVQZMGD-QMTHXVAHSA-N 295.839 3.446 0 50 CGAA CC(=O)c1cn(CC(=O)NC2CCCCC2)c2ccccc12 555303 MGVQQGLIURSNLT-UHFFFAOYSA-N 298.386 3.293 0 50 CGAA CC[C@]1(O)CCC[C@H]2CN(c3nc4ccccc4o3)C[C@H]21 2356149670 PCKVWRSSPLSTDW-AHIWAGSCSA-N 286.375 3.205 0 50 CGAA COc1cccc(OC)c1OCCCN1CCCCCC1 2838875 ZTKBCAONHYTLCV-UHFFFAOYSA-N 293.407 3.349 0 50 CGAA Cc1cc(OCCn2nnc3ccccc32)ccc1Cl 4487648 KCJARAKHOQUBEH-UHFFFAOYSA-N 287.750 3.472 0 50 CGAA CCCCOc1ccccc1OCCn1ccnc1 4810560 WJCGVGOYQXBZBI-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA CCOc1ccc(CNC(C)C)cc1Br 10436450 KYSNVOFWBYSWRM-UHFFFAOYSA-N 272.186 3.346 0 50 CGAA Cc1nnc([C@H](C)Oc2ccc3ccc(=O)oc3c2)s1 225827269 VIPYASJPKGRAJR-QMMMGPOBSA-N 288.328 3.093 0 50 CGAA CC(C)(C)O[C@@H]1[C@@]23CC=CC[C@]2(CCC3)CS1(=O)=O 104284248 YSNAMAKVUCEYMR-QEJZJMRPSA-N 284.421 3.063 0 50 CGAA CC[C@H](C)N(Cc1ccsc1)C(=O)c1ccnn1CC 55061161 JPCAUUXPGGLCEF-LBPRGKRZSA-N 291.420 3.405 0 50 CGAA Cc1nc(CN)cc(NC[C@@]2(c3ccccc3)CC2(C)C)n1 67713107 YJSXIYYALMXNBO-GOSISDBHSA-N 296.418 3.024 0 50 CGAA CC(=O)CC(=O)C1c2ccccc2Cc2ccccc21 25583714 SKUWAODBVIAQOE-UHFFFAOYSA-N 264.324 3.271 0 50 CGAA CCOc1ccc2c(c1)CN(C(=O)C(C1CC1)C1CC1)CC2 120487046 AJMOIIPDEXYPDB-UHFFFAOYSA-N 299.414 3.406 0 50 CGAA COC(=O)c1cc(Br)c(Br)s1 81098 URPMSPAEAVFKCO-UHFFFAOYSA-N 299.971 3.060 0 50 CGAA CCOC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 168284 SCCKHOLUIPNHFH-UHFFFAOYSA-N 293.344 3.004 0 50 CGAA CCn1cc([C@H]2OCCC[C@@H]2NC[C@@H]2CC=CCC2)cn1 328625385 DCHLNDPGMSSYKA-HYVNUMGLSA-N 289.423 3.069 0 50 CGAA O=C(CC1=CCCC1)N1CCC[C@@H]1c1ccccn1 1857685933 APTPIUHEZALUTF-OAHLLOKOSA-N 256.349 3.246 0 50 CGAA CC(C)c1cccc(-c2cc(N)nc3[nH]ccc23)n1 72143886 KDEVLUGNRFUTBJ-UHFFFAOYSA-N 252.321 3.331 0 50 CGAA CCN1CCC[C@@H](CNc2nc(C)cc(C3CCC3)n2)C1 71763293 PNVABEPCGMLLSV-AWEZNQCLSA-N 288.439 3.196 0 50 CGAA Cc1n[nH]cc1CN(C)[C@H]1CCCC[C@H]1C(F)(F)F 361235726 FFAGOCOMPSZFJI-NEPJUHHUSA-N 275.318 3.271 0 50 CGAA COCCC1(C(=O)N2C[C@H](c3cccs3)C[C@@H]2C)CC1 362223116 VCFKLKAOIFBTKC-QWHCGFSZSA-N 293.432 3.269 0 50 CGAA CC(C)(C)OC(=O)NCCCC(=O)OCc1ccccc1 34226475 IULXHTDTBJDFKX-UHFFFAOYSA-N 293.363 3.035 0 50 CGAA COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1 31982738 IGJQEMHBYKNIQR-UHFFFAOYSA-N 283.371 3.148 0 50 CGAA C[C@@H](Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 340717155 RHNLABLGDMRVDJ-LBPRGKRZSA-N 297.333 3.450 0 50 CGAA Clc1ccccc1OC1CCN(C[C@@H]2CCOC2)CC1 72153629 RXVRUUPEBZTWOC-ZDUSSCGKSA-N 295.810 3.220 0 50 CGAA CSCC(C)(C)C(=O)N1CCc2c(F)cc(F)cc2C1 239672523 BTOXLMNGHSXDPU-UHFFFAOYSA-N 299.386 3.239 0 50 CGAA CCCc1nnc(-c2ccc(OC)cc2OC)s1 426635336 KDYAWDSMDINHKK-UHFFFAOYSA-N 264.350 3.175 0 50 CGAA O=C(NC[C@@H]1CCOC1)c1cccc(-c2ccccc2)c1 220212707 HALOFNDWWJDVBF-AWEZNQCLSA-N 281.355 3.120 0 50 CGAA CCCOc1ccc(CNC(=O)C(C)(C)C)cc1OC 47450470 RCQQHSZTIIBSJM-UHFFFAOYSA-N 279.380 3.146 0 50 CGAA O=C(c1ccccc1)C1CCN(C(=O)C2[C@@H]3CCC[C@@H]23)CC1 177646985 CMMPCLMGKOEWPQ-HZPDHXFCSA-N 297.398 3.154 0 50 CGAA NC(=O)COc1ccc(-c2c(F)cccc2Cl)cc1 426674114 FLSCNLKBRWZMCJ-UHFFFAOYSA-N 279.698 3.010 0 50 CGAA CC(C)n1ccnc1[C@H]1CCCN(c2ccncc2F)C1 95378645 XZJMOONYSIIGHX-ZDUSSCGKSA-N 288.370 3.382 0 50 CGAA CC1(C)CN(c2nnc3ccccn23)C[C@@H]1c1ccccc1 426734227 DOEXMKGSQMTZJA-OAHLLOKOSA-N 292.386 3.359 0 50 CGAA CC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2c[nH]cn2)C1 91494233 XTHRBTQIMLMFCR-KRWDZBQOSA-N 289.423 3.327 0 50 CGAA Cc1c(CN2CCC[C@@H]2C(=O)O)[nH]c2ccc(Cl)cc12 534655284 ZFPNOTGWMBNKTO-CQSZACIVSA-N 292.766 3.179 0 50 CGAA Cc1nocc1[C@@H](C)NC[C@H](c1ccco1)N1CCCC1 585134610 BVZVQLBBEINCOC-IUODEOHRSA-N 289.379 3.064 0 50 CGAA Cc1nocc1NC(=O)Cc1ccccc1C(C)C 1875316129 WNULXHRNURMIPH-UHFFFAOYSA-N 258.321 3.288 0 50 CGAA CC(C)(C)c1nc(-c2nc(O)c3ccccc3n2)co1 952994216 NKJFRBCQMSIDKN-UHFFFAOYSA-N 269.304 3.288 0 50 CGAA CC(=O)c1ccc(Oc2cc(C(C)=O)ccn2)cc1 952994035 UWONRWAXOIKSKE-UHFFFAOYSA-N 255.273 3.279 0 50 CGAA CCSCCNC(=O)C1(N2CCCCC2)CCCCC1 952970896 DVTSDIPLFYDOSC-UHFFFAOYSA-N 298.496 3.045 0 50 CGAA CC(C)[C@@H](C)C(=O)N1CCN(C2CC2)c2ccccc21 186873015 DZIROWIJAPYBKJ-CYBMUJFWSA-N 272.392 3.294 0 50 CGAA CC[C@@H]1NC(=O)N(c2cc(Cl)c(C)c(Cl)c2)C1=O 277913119 ARHMAXWXCBZBNT-JTQLQIEISA-N 287.146 3.137 0 50 CGAA Cc1nc(-c2ccccc2)oc1Cn1cc(C2CC2)nn1 634552827 UDDSYBJGWVDLRZ-UHFFFAOYSA-N 280.331 3.167 0 50 CGAA Fc1ccc2ncnc(N[C@@H]3COc4ccccc43)c2c1 301100142 KGZYYKLSMHIHTH-CQSZACIVSA-N 281.290 3.315 0 50 CGAA O=C(N[C@H]1COc2ccc(Cl)cc21)[C@@H]1CC12CCC2 675564276 IBTPPTNBBBUBSW-RYUDHWBXSA-N 277.751 3.080 0 50 CGAA CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccncn1 190698488 AKJKIMUTECSCGD-LLVKDONJSA-N 288.376 3.079 0 50 CGAA CCCc1nc(-c2nc(O)c3c(F)cccc3n2)co1 685189932 QTVPQTHSUYRJGB-UHFFFAOYSA-N 273.267 3.082 0 50 CGAA O=C(NCc1ccco1)Nc1ccc2cc[nH]c2c1 194245100 CYNTVTPJICYRSF-UHFFFAOYSA-N 255.277 3.083 0 50 CGAA CCOc1cccc([C@H](C)NCc2nc(C)c(C)[nH]2)c1 657336519 VPGNHOFXNRKAGD-ZDUSSCGKSA-N 273.380 3.276 0 50 CGAA CCn1c(S)nnc1[C@H](C)Oc1ccccc1C 2522221 NKZWUXYAROERMI-JTQLQIEISA-N 263.366 3.035 0 50 CGAA in-vitro Cc1ncc(C(C)C)c(N(C)CCN(C)C2CCCC2)n1 1704354248 YLKLUSGHYOZPPZ-UHFFFAOYSA-N 290.455 3.219 0 50 CGAA CC(C)c1cc(N[C@@H](CC(=O)O)c2ccccc2)ncn1 1772702034 DAKOGYMMQQSNIA-AWEZNQCLSA-N 285.347 3.228 0 50 CGAA Cc1nc(N)nc(-c2cc(Cl)c(O)cc2F)c1Cl 1772804437 OZUFRBNQKCJEMK-UHFFFAOYSA-N 288.109 3.186 0 50 CGAA Cc1ccc(OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c(C)c1 13331973 RUPKZKURXSFNFD-ZIAGYGMSSA-N 275.392 3.187 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2cccs2)c(C)c1 13670855 ILWPVNZIWUEGCQ-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA O=C(O)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1 2549576 FMVSKIITQBZQHN-UHFFFAOYSA-N 292.188 3.098 0 50 CGAA in-vitro C=CC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCCO1 1120552683 IIGCIPLKZRIYOJ-GFCCVEGCSA-N 295.766 3.412 0 50 CGAA O=C(NCc1ccccc1)Nc1ccc2nsnc2c1 312438 FICZBEPZMOUIJA-UHFFFAOYSA-N 284.344 3.013 0 50 CGAA S=C(NCCc1c[nH]c2ccccc12)NC1CCCC1 468619 HUSPMULWOAWFLK-UHFFFAOYSA-N 287.432 3.117 0 50 CGAA CC1(C)CCC[C@](O)(CNc2nc(C3CC3)ns2)C1 302502626 PDSHGPQHOWFEGN-CQSZACIVSA-N 281.425 3.159 0 50 CGAA CN(C(=S)NCCc1ccccc1)C1CCCCC1 109865 MEEKORJGOPCCPH-UHFFFAOYSA-N 276.449 3.368 0 50 CGAA Cc1cccc(CN(C)C2=NC[C@@H](c3ccccc3)N2)c1 2325864283 LGWBFVFBGBNWJM-KRWDZBQOSA-N 279.387 3.127 0 50 CGAA COc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1OC 49851 ONUZZMGFIJTAHF-GFCCVEGCSA-N 297.354 3.295 0 50 CGAA CN(C(=O)c1cncc(Br)c1)C1CCCCC1 121088 AYFJHEKAAXEAMM-UHFFFAOYSA-N 297.196 3.249 0 50 CGAA Cc1cc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)no1 197755 UMVINYWSGKJPKL-UHFFFAOYSA-N 297.097 3.090 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2ccc(F)cc2)c1 361348 ZUCATUGRVKJBOL-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)n2)cc1 364531 WZTQGCYGSQUKHK-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA O=C(Nc1cccc(Br)c1)c1ccco1 395989 LEMAIDTUROCEKC-UHFFFAOYSA-N 266.094 3.294 0 50 CGAA O=C(Nc1cccc2ccccc12)N[C@H]1CCCC[C@H]1O 405882 OEDOKLAJPVFKSD-JKSUJKDBSA-N 284.359 3.265 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc2nccnc2c1 445654 OBKVFUQNNMJXQQ-UHFFFAOYSA-N 264.288 3.274 0 50 CGAA COc1ccc2nc(NC(=O)Cc3ccccc3)sc2c1 557330 JNAHLXCXFXWTDS-UHFFFAOYSA-N 298.367 3.486 0 50 CGAA CCCOc1cccc(OCCN(CC)CC)c1 1545464 STBPTJBXUNWORN-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA C[C@]1(c2ccccc2)C[C@@H](O)C[C@H](c2ccccc2)N1 4104277 UIYVXTMJZHAIIU-RCCFBDPRSA-N 267.372 3.387 0 50 CGAA CC(C)(CO)NCc1ccc(-c2ccc(Cl)cc2)o1 4998564 VPSNDUXPJRTRJM-UHFFFAOYSA-N 279.767 3.461 0 50 CGAA Cc1ccccc1OCc1ccc(C(=O)NC(C)C)o1 6703073 OLCPWGJKQLVABE-UHFFFAOYSA-N 273.332 3.305 0 50 CGAA Cc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1 6924234 QAOUTDMUTPHTII-UHFFFAOYSA-N 295.791 3.127 0 50 CGAA CSc1nc(Cl)cc(Nc2ccccc2N)n1 1398312 MDFBXDMDZYCXIT-UHFFFAOYSA-N 266.757 3.178 0 50 CGAA c1ccc(CN(Cc2ncc[nH]2)Cc2nccs2)cc1 55089639 KFDPKIDZNIJAEJ-UHFFFAOYSA-N 284.388 3.069 0 50 CGAA CCc1oc(C(=O)N2CC=CCC2)cc1CN(CC)CC 55414276 MVTQRVFMXDXRSU-UHFFFAOYSA-N 290.407 3.086 0 50 CGAA Cc1cccc(C(=O)CC(=O)c2ccccc2O)c1 100143297 SHMQLAKWILXZCI-UHFFFAOYSA-N 254.285 3.156 0 50 CGAA CCCn1nc(C)c(C(=O)c2ccccc2Cl)c1N 29205374 TYPHHLNQQRCDBZ-UHFFFAOYSA-N 277.755 3.068 0 50 CGAA Cc1cc(C)n(CNc2ccc3sc(C)nc3c2)n1 22590893 MVOYQEUZWCYVCK-UHFFFAOYSA-N 272.377 3.488 0 50 CGAA COC[C@@H](Nc1cc(C(C)C)nc(C)n1)c1ccccn1 65460416 MLUMAPDZFITOCK-OAHLLOKOSA-N 286.379 3.103 0 50 CGAA COc1ccc(CN2CCC[C@@H]2c2cccnc2)cc1OC 348926872 YVIWOYJFMXZLPP-MRXNPFEDSA-N 298.386 3.436 0 50 CGAA C[C@H](Oc1cccc(/C=C/c2ccccc2)c1)C(N)=O 65407414 RLLQOERPWHDWES-NHAQELONSA-N 267.328 3.110 0 50 CGAA CC[C@H](C)NC(=O)c1cc(NC(=O)C(C)C)ccc1Cl 127891128 RXWBNSJUILKOBR-JTQLQIEISA-N 296.798 3.463 0 50 CGAA Cc1cnc(N2CCC[C@@H]2C[C@H](O)c2ccccc2)nc1C 253417148 XPWSRSSWVJHQQV-SJORKVTESA-N 297.402 3.186 0 50 CGAA CN(C(=O)/C=C/c1ccccc1)[C@H]1CCOC(C)(C)C1 219732237 SGGYPWFPODQHKK-FEAKQIBJSA-N 273.376 3.116 0 50 CGAA Brc1csc(I)c1 39255830 HRZQTBCVFBPNLR-UHFFFAOYSA-N 288.935 3.115 0 50 CGAA c1ccc(-c2ncsc2CNc2cnccn2)cc1 32511628 CNMYTIJWBYTHME-UHFFFAOYSA-N 268.345 3.212 0 50 CGAA Cn1ccc2c(-c3cc(N4CCCCC4)ncn3)ccnc21 72123916 SXOLMGNISZFMIL-UHFFFAOYSA-N 293.374 3.021 0 50 CGAA CN(C(=O)OC(C)(C)C)c1cc(Br)ccn1 85221765 CGHVUYZFVGMPKA-UHFFFAOYSA-N 287.157 3.215 0 50 CGAA Cc1nccn1Cc1csc(Nc2ccccc2)n1 178285991 JKAWJNTXUPYBDY-UHFFFAOYSA-N 270.361 3.440 0 50 CGAA CC(C)N(CC(F)F)C(=O)CCc1ccc(F)cc1 162072606 MZLNAAKDGGNTDM-UHFFFAOYSA-N 273.298 3.260 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2c2c(C)noc2C)c(C)o1 223025888 RFYPBJOFKYCXFF-CQSZACIVSA-N 288.347 3.479 0 50 CGAA CC(=O)N1CCCc2cc(C[C@H]3CCCCO3)ccc21 91468650 YEDQLWUOMCYPEB-MRXNPFEDSA-N 273.376 3.097 0 50 CGAA O=C(c1c[nH]nc1-c1ccccc1)N1C[C@H]2CC=CC[C@H]2C1 91793797 GCPKSMIJEFUFDP-GASCZTMLSA-N 293.370 3.115 0 50 CGAA CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1 95099981 CZZCAOGIEGXMBZ-UHFFFAOYSA-N 292.346 3.095 0 50 CGAA in-vitro O=C1c2ccncc2[C@@H](O)N1c1c(Cl)cccc1Cl 95628622 KIWHDIYRJPWJOA-CYBMUJFWSA-N 295.125 3.040 0 50 CGAA CSCC1CCN(CCc2csc(C)n2)CC1 252488419 IRNATFFTTUWOKG-UHFFFAOYSA-N 270.467 3.069 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)[C@H]2CC[C@H](N)C2)cc1C 299740269 XTLSKIRQUHFMDD-ULQDDVLXSA-N 286.419 3.094 0 50 CGAA Cc1nc(-c2ccccc2C(=O)O)nc2c1CCCC2 534653046 RFUDETAZQWPMRQ-UHFFFAOYSA-N 268.316 3.029 0 50 CGAA COc1ccc2cc(NC(=O)[C@@H](C)n3cccc3)cnc2c1 263587884 MJLMAFVGVAPXNE-GFCCVEGCSA-N 295.342 3.245 0 50 CGAA CCCOc1ccc([C@@H](C)N=c2ccnc(C)[nH]2)cc1 360520216 GYMDPSUDOUNLST-GFCCVEGCSA-N 271.364 3.169 0 50 CGAA c1ccc(Oc2ccncc2)c(OC[C@H]2C[N@@]2CC2CC2)c1 1875381460 VYHIVPKCXBCSTE-FOIQADDNSA-N 296.370 3.347 0 50 CGAA Cc1ccc(N2CCOC2=O)c(-c2ccncc2)c1 952979225 RXDNFRYUFJJZKL-UHFFFAOYSA-N 254.289 3.014 0 50 CGAA CC(C)Cc1ccccc1CNC(=O)N[C@@H]1C[C@@H]1C(F)F 888100117 MEFXLPHCSXDJEV-UONOGXRCSA-N 296.361 3.338 0 50 CGAA Cc1cc(-c2nc([C@H]3CCCc4ccccc43)no2)n[nH]1 273815102 XDJYGYJNVZWSSG-ZDUSSCGKSA-N 280.331 3.236 0 50 CGAA Cc1ccnn1CCN(C)CCCSc1ccccc1 1506400730 KZIFGYDFVVNLJN-UHFFFAOYSA-N 289.448 3.306 0 50 CGAA CO[C@@H]1CCN(c2cc(C)c3ccc(SC)cc3n2)C1 1506416076 SZSKLHPQUTVIPG-GFCCVEGCSA-N 288.416 3.490 0 50 CGAA C[C@H](O)[C@H]1CCCCN1CC[C@H]1CCC[C@@H](C)C1 1615451003 IQAVUOOXSLHRKU-QKPAOTATSA-N 253.430 3.438 0 50 CGAA CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC[C@@H](O)CNC1CCCC1 12438646 HHPXYCVBIPXNRJ-OWIUFQIYSA-N 295.467 3.111 0 50 CGAA O=C(Nc1ccccc1)OC[C@@H]1CCCN2CCCC[C@@H]12 13118649 OVSLXLJKOJXULE-HOCLYGCPSA-N 288.391 3.500 0 50 CGAA Cc1ccccc1CN1CCN(Cc2ccc(F)cc2)CC1 19367879 YCCVMIQTRAEXRV-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA Clc1ccc(OCCCCCN2CCOCC2)cc1 19607501 BOLQYFVHOYCAMQ-UHFFFAOYSA-N 283.799 3.221 0 50 CGAA COc1ccc(/C=C/n2nnc3ccccc32)cc1 5526850 WBGUMJAHIKMGFW-ZHACJKMWSA-N 251.289 3.068 0 50 CGAA O=C(CC1CC1)NCCCO[C@H]1CCCc2ccccc21 113823553 YVBYNKCTQCQIMS-KRWDZBQOSA-N 287.403 3.387 0 50 CGAA Clc1ccc(Br)c(Br)n1 12359358 YAEPXEMYHIOVFX-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro C=CC(=O)Nc1ccc(C(=O)N[C@@H](C)C2CCCC2)cc1 265070810 KMLURNYVVINOEN-LBPRGKRZSA-N 286.375 3.120 0 50 CGAA COc1nscc1[C@@H](C)Nc1ccc2c(c1)ncn2C 1875285450 NQUMKMVKUHGGGU-SECBINFHSA-N 288.376 3.212 0 50 CGAA O=C(c1cnc(Cc2ccccc2)s1)N1CC(C2CC2)C1 812650091 QIIROPFPKKJKPG-UHFFFAOYSA-N 298.411 3.216 0 50 CGAA CC1(C)C[C@@H](O)CCN(c2ncc(C(F)(F)F)s2)C1 296091021 TYWWJSYJKLRBGT-QMMMGPOBSA-N 294.342 3.149 0 50 CGAA O=C1C[C@H](c2ccccc2F)c2cc3c(cc2N1)OCO3 33644 ZATXKRWFYGRWRB-SNVBAGLBSA-N 285.274 3.029 0 50 CGAA O=C1C[C@H](c2ccc(F)cc2)c2cc3c(cc2N1)OCO3 104665 OBEPNTJELMWCND-LLVKDONJSA-N 285.274 3.029 0 50 CGAA O=C(c1cccc2ccccc12)n1nnc2ccccc21 52708 SOUJWQBDUNGZJE-UHFFFAOYSA-N 273.295 3.273 0 50 CGAA COc1ccccc1OC(=O)COc1ccc(Cl)cc1 142456 IFEHXOUYKSJTFJ-UHFFFAOYSA-N 292.718 3.333 0 50 CGAA COC(=O)c1cccc(OC(=O)Nc2ccccc2)c1 285730 CZVZRPGYRGRSCG-UHFFFAOYSA-N 271.272 3.084 0 50 CGAA CN(C)CCCOc1ccc(Cl)cc1Br 2825153 ODXWTIQZKBOZDX-UHFFFAOYSA-N 292.604 3.433 0 50 CGAA COc1ccc([C@H](C)NC(=O)C2CCCCC2)cc1 6741755 UJYDKIGWHXNCQS-LBPRGKRZSA-N 261.365 3.453 0 50 CGAA Cc1cnc(-c2noc(C3(c4ccccc4)CCC3)n2)nc1 225597894 ZHZFSCJZPKJWSC-UHFFFAOYSA-N 292.342 3.305 0 50 CGAA CCn1ncnc1CNc1ccccc1CCC(F)(F)F 225828494 LKJGDMWGUQWRRJ-UHFFFAOYSA-N 298.312 3.405 0 50 CGAA O=C(O)c1ccccc1NC(=O)c1nsc2ccccc12 21781784 YWNQYDZAYSGCOH-UHFFFAOYSA-N 298.323 3.247 0 50 CGAA OCCC[C@@H]1CCCN(CCCc2cccs2)C1 20869370 HFDSTIRPHBAGDY-AWEZNQCLSA-N 267.438 3.165 0 50 CGAA Fc1ccc(Cl)c(I)c1F 66318892 SPMBTZLENMPAMN-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)NC(=O)C2CCCCC2)c1 67321095 NTDNRTRDMSYJRW-ZDUSSCGKSA-N 288.391 3.019 0 50 CGAA CS(=O)(=O)c1cccc(-c2ccc(Cl)c(O)c2)c1 65343562 WVJBXFYKZKNTCV-UHFFFAOYSA-N 282.748 3.116 0 50 CGAA CC(=O)OC1(C(=O)CCc2ccccc2)CCCCC1 3180111 CNHQRBPNZQATQS-UHFFFAOYSA-N 274.360 3.454 0 50 CGAA CCCn1nc(C)c(C(=O)N2CC(C)(C)[C@@H]2C2CC2)c1C 366279548 AABYXRFFODYFKC-HNNXBMFYSA-N 289.423 3.171 0 50 CGAA CC(C)CC1(C)CCN(c2ncnc3[nH]c(=N)ccc23)CC1 341051788 VSRUGRJEOLMSNW-UHFFFAOYSA-N 299.422 3.090 0 50 CGAA CN(C(=O)c1cc[nH]c1C1CC1)[C@@H]1CCCc2cccnc21 367676328 VFMWOSKBDZJWEZ-OAHLLOKOSA-N 295.386 3.437 0 50 CGAA CCn1cc(C(=O)N2CCC[C@@H]2c2ccccc2)c(C)n1 216109034 OIPHOTVNWMRQDM-MRXNPFEDSA-N 283.375 3.189 0 50 CGAA Cc1cc(N[C@H]2CCc3ccccc3C2)n2nccc2n1 72475453 BVWCGNROVPTKDC-HNNXBMFYSA-N 278.359 3.007 0 50 CGAA C[C@@H]1CCN(C(=O)N[C@@H]2CCCC[C@H]2C)[C@H](C)C1 242302067 YPHKBGLHQYZCGX-AAVRWANBSA-N 252.402 3.395 0 50 CGAA O=C(c1c(F)cc(Br)cc1F)C(F)(F)F 40571934 DKUKINAWWPPFAN-UHFFFAOYSA-N 288.997 3.472 0 50 CGAA CCCc1cc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)no1 82125245 FVKHOZVSWYSACU-OAHLLOKOSA-N 288.322 3.353 0 50 CGAA Cc1cccc(-c2ncc(F)c(N3CCCC3)n2)c1F 97578476 LFGIHVOSEZKITQ-UHFFFAOYSA-N 275.302 3.330 0 50 CGAA Cc1cnc(C)c(N2CCC[C@@H](c3nccn3C(C)C)C2)n1 95360552 JFMKWPQGJDBPJA-OAHLLOKOSA-N 299.422 3.255 0 50 CGAA CCc1c(C)nc(N)nc1N[C@@H](C)c1nc(C)sc1C 95380944 NNFZZTZDDXDLAB-QMMMGPOBSA-N 291.424 3.176 0 50 CGAA Cc1[nH]cnc1CN(C)Cc1cc(-c2ccccc2)on1 244734314 NDFDNRXCDYWADL-UHFFFAOYSA-N 282.347 3.005 0 50 CGAA C[C@@H](NCc1cccc(-c2ccccn2)c1)c1nccn1C 183370014 HHVBHUGVEBGBBS-CQSZACIVSA-N 292.386 3.333 0 50 CGAA Fc1ccc(I)c(C(F)(F)F)c1 63926334 NEFPMXMCSCGJLD-UHFFFAOYSA-N 289.997 3.449 0 50 CGAA in-vitro CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)c1nccn1C 299777369 BZZGNGYBMPLZHX-LLVKDONJSA-N 297.811 3.262 0 50 CGAA FC(F)(F)c1cnccc1N1CC[C@@H](c2ccccn2)C1 865755459 WMDRCEGTVJXCAB-LLVKDONJSA-N 293.292 3.489 0 50 CGAA O=C(COC1CCC1)N(C1CC1)[C@@H]1CCc2ccccc21 1875325906 XNCVQIZRNDYYAI-QGZVFWFLSA-N 285.387 3.234 0 50 CGAA O=Cc1cnc(N2CC3(CCC3)[C@H]2c2ccc(F)cc2)nc1 1875366967 QUFWBXUQLZREPV-OAHLLOKOSA-N 297.333 3.160 0 50 CGAA O=C(c1cnsc1)N1CCC(c2ccc(F)cc2)CC1 1875300807 REZBLXOMBZUKKA-UHFFFAOYSA-N 290.363 3.302 0 50 CGAA O=C1CCc2cc(NCc3ccc(O)cc3)c(F)cc2N1 170087918 PBOPZMDAIURDFP-UHFFFAOYSA-N 286.306 3.028 0 50 CGAA CC(=O)c1ccc(OCc2ccon2)c(Cl)c1 170597442 VHQFNCQSOIRONG-UHFFFAOYSA-N 251.669 3.110 0 50 CGAA CC(C)[C@H](C)C(=O)N1CCN(C2CC2)c2ccccc21 186873033 DZIROWIJAPYBKJ-ZDUSSCGKSA-N 272.392 3.294 0 50 CGAA O=C(CCc1ccc(F)cc1)Nc1cc(C(=O)O)cs1 191376932 YMMLYIRRVMMBAN-UHFFFAOYSA-N 293.319 3.157 0 50 CGAA C[C@H](C(=O)N(C)c1cn[nH]c1)c1ccccc1C(F)(F)F 748388676 UZILGLRCEBWPGA-VIFPVBQESA-N 297.280 3.195 0 50 CGAA CC1(C(=O)N2CC(c3cccc(Cl)c3)C2)CCOCC1 665553793 PMTREWZVGBUDEX-UHFFFAOYSA-N 293.794 3.083 0 50 CGAA Cc1nc(N(C)CC[C@H](C)N2CCCC2)ccc1Cl 1529184659 CFUNBNFWQLSVLE-LBPRGKRZSA-N 281.831 3.354 0 50 CGAA O[C@@H]1CCC[C@]12CCCN(Cc1ccc3ncccc3c1)C2 1704339506 JSZGLUFUFADNFG-RTBURBONSA-N 296.414 3.362 0 50 CGAA C[C@]12C[C@@H]1CN(c1nnc(-c3ccccc3)s1)C2 1800410342 QRGAIIZKDNMQEK-BXUZGUMPSA-N 257.362 3.051 0 50 CGAA Cc1ncsc1-c1nccn1Cc1cccn2nccc12 1772812017 FOXULMZHRHDLMV-UHFFFAOYSA-N 295.371 3.011 0 50 CGAA CCCCN1C(=O)CC[C@H]1CCNCc1cccc(C)c1 11838936 QVUQBYSPWCMOQG-KRWDZBQOSA-N 288.435 3.266 0 50 CGAA Fc1ccc([C@@H]2C[C@H](c3ccco3)n3ncnc3N2)cc1 13131882 MRLNLYJELGMQKU-QWHCGFSZSA-N 284.294 3.157 0 50 CGAA aggregator Cc1cccc2c(CNc3ccncc3)c(C(=O)O)oc12 15017615 UWJJNAMGWCRQBO-UHFFFAOYSA-N 282.299 3.447 0 50 CGAA CN(C)CCCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 2707265 GIUAEVKRLUBRSQ-FMIVXFBMSA-N 288.435 3.065 0 50 CGAA O=C(O)Cc1ccc2c(c1)SCc1ccccc1C2=O 2179 KLIVRBFRQSOGQI-UHFFFAOYSA-N 284.336 3.150 0 50 CGAA in-man COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccccc1C 3092469 ADAWISRFBFYBLQ-MRXNPFEDSA-N 299.326 3.293 0 50 CGAA C[C@H]1CN(C(=O)c2cnc(C(C)(C)C)nc2)C(C)(C)C1 806989240 BFRQYPQBRGBFMK-LLVKDONJSA-N 275.396 3.035 0 50 CGAA O=Cc1cccc(-c2cnn([C@H]3CCCCO3)c2)c1 854207954 RJFPGNBEVSTMSG-OAHLLOKOSA-N 256.305 3.062 0 50 CGAA Cc1csc2c(N[C@H]3CCN4CCCC[C@@H]34)ncnc12 222292214 ZBJJKDBAYXJICJ-RYUDHWBXSA-N 288.420 3.038 0 50 CGAA Cc1nc(N[C@@H](C)Cc2cccnc2)cc(C(C)C)n1 65527679 XHZCYJAVOWYMMU-LBPRGKRZSA-N 270.380 3.347 0 50 CGAA c1ccc(OCc2nc(-c3cccs3)no2)cc1 118388 PVPABDHZXOHEGH-UHFFFAOYSA-N 258.302 3.377 0 50 CGAA CNC(=O)CC1c2ccccc2CCc2ccccc21 11934961 GQMDSHBVXWLHDY-UHFFFAOYSA-N 265.356 3.053 0 50 CGAA Cc1ccc2n[nH]cc2c1-c1cc(C)c2[nH]nnc2c1 2325829448 KKNGSOQGYNNZKS-UHFFFAOYSA-N 263.304 3.118 0 50 CGAA COc1ccccc1-c1cccc([C@@H](O)Cn2ccnc2)c1 2325880107 VDFNXTZISJALFA-KRWDZBQOSA-N 294.354 3.292 0 50 CGAA CCN(c1ccccc1)S(=O)(=O)Cc1ccccc1 29855 RYUUEKGOSRVEDF-UHFFFAOYSA-N 275.373 3.043 0 50 CGAA CCOc1ccc(NC(=O)c2ccccc2OC)cc1 80637 YOBHVPWWYDUPFT-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA CC(=O)N1CCn2c3c(c4cc(C)ccc42)CCC[C@H]31 131421 TVYGDDMZPBKRPM-MRXNPFEDSA-N 268.360 3.189 0 50 CGAA biogenic Nc1ccc(OC(F)(F)F)cc1C(=O)c1ccccc1 244993 PTLXKTHSDRCKBH-UHFFFAOYSA-N 281.233 3.398 0 50 CGAA COc1cc2c(cc1C)-c1nc(NC(C)=O)sc1CC2 249548 ZPOGJDKMTUERSG-UHFFFAOYSA-N 288.372 3.184 0 50 CGAA COc1ccc(CCN[C@@H]2CCCC[C@@H]2C)cc1OC 263231 KYBPMCAXERXFFP-DZGCQCFKSA-N 277.408 3.415 0 50 CGAA O=C(Nc1cccc(Cl)c1)OCc1ccncc1 397737 ZHVONWVVAOSSTQ-UHFFFAOYSA-N 262.696 3.484 0 50 CGAA COc1ccc(C(=O)Nc2ccccc2C)cc1OC 440404 YWIWRFGJIXRTCB-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA biogenic COc1ccccc1O[C@H](C)C(=O)N1CCc2ccccc21 4502763 YBLAZQJUAFJXGR-CYBMUJFWSA-N 297.354 3.052 0 50 CGAA CCOc1cccc(C(=O)NCc2cccs2)c1 4749896 NGNQBWCJVBVMHO-UHFFFAOYSA-N 261.346 3.077 0 50 CGAA CC[C@@H](Oc1ccccc1C)C(=O)NCc1ccccc1 4851303 AFSNJGLEMGKQJL-MRXNPFEDSA-N 283.371 3.469 0 50 CGAA CC[C@H](NC1CCCCC1)C(=O)NC1CCCCC1 4989612 WLFLQCITFQPYCC-HNNXBMFYSA-N 266.429 3.136 0 50 CGAA COC(=O)c1cc(-c2ccccc2)sc1NC(C)=O 4804731 VNFVVSKZXLCTHN-UHFFFAOYSA-N 275.329 3.160 0 50 CGAA CC(C)(C)C(=O)Nc1cccc(Cl)c1N1CCOCC1 6022790 FTNBJQOESHABNS-UHFFFAOYSA-N 296.798 3.161 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCCCC2)cc1 65365320 DTMJILJSWDKJBS-ZDUSSCGKSA-N 288.391 3.019 0 50 CGAA O=C(CC1CCOCC1)N1CC=C(c2cccs2)CC1 117723218 PNPSEIGQTHMFBT-UHFFFAOYSA-N 291.416 3.181 0 50 CGAA C/C(=C\C(=O)N1CCC[C@H](N2[C@@H](C)CC[C@@H]2C)C1)C1CC1 229789514 HWQJCNPTLBXAGG-WDTYNWNYSA-N 290.451 3.207 0 50 CGAA C[C@@H](Oc1ccccc1/C=C/c1ccccc1)C(N)=O 65452077 RZFUAQSMEOUAGM-XZHRJIJLSA-N 267.328 3.110 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1 373565 ZDEOONFXEXIDFL-UHFFFAOYSA-N 287.384 3.055 0 50 CGAA FC(F)(F)c1nsc(N2Cc3ccccc3C2)n1 334466997 WASHFTBWRLQQOK-UHFFFAOYSA-N 271.267 3.077 0 50 CGAA Cc1ccc(F)c(C(=O)N2CC[C@@H](c3cccnc3)C2)c1 335361944 UINPLDVZUNWLJJ-CQSZACIVSA-N 284.334 3.159 0 50 CGAA CSc1ccc(S(=O)(=O)N2CCCC(C)(C)C2)cc1 72133962 YSJIOBMHEYYXTA-UHFFFAOYSA-N 299.461 3.219 0 50 CGAA CCN1CCC[C@H](N2CC[C@@H](C3CCCCC3)C2)C1 32565269 JODIUSQJXNIDLQ-SJORKVTESA-N 264.457 3.373 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccco2)CC1 133513217 QACKVNBOTHNPBW-CYBMUJFWSA-N 294.395 3.159 0 50 CGAA CC(C)(C)n1ncc2c1N=C(O)C[C@@H]2c1cccc(O)c1 49550089 NZSFWFSHXLFXTJ-GFCCVEGCSA-N 285.347 3.467 0 50 CGAA C[Si](C)(C)c1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1 195788829 UIYGROSDSAAWBE-OAHLLOKOSA-N 284.479 3.167 0 50 CGAA C[C@]1(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)CCCO1 426604203 ARVLIRMORYEBGC-GOSISDBHSA-N 298.386 3.228 0 50 CGAA CN(C(=O)CCc1ccc(F)cc1F)C1CCSCC1 223382742 PKTZMVQJTQAVNW-UHFFFAOYSA-N 299.386 3.251 0 50 CGAA C1=C[C@H]2CC[C@H]1[C@@H]1[C@@H]3N=N[C@H]([C@H]12)[C@@H]1[C@@H]3[C@H]2C=C[C@H]1C2 252427911 JYYHXKDYHIIMMO-FJEGKVGZSA-N 252.361 3.470 0 50 CGAA COC(=O)c1cc(Cl)c(Cl)c(OC(F)F)c1 263623134 DXLOVJHQYUOEMG-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA Oc1cc(Cl)c(Cl)c(I)c1 263623509 ICRDKRBGLORILM-UHFFFAOYSA-N 288.899 3.304 0 50 CGAA C=CC(=O)N(Cc1c(Cl)c(C)nn1C)C1CCCCC1 1875382060 PIUJROAZGYIKGU-UHFFFAOYSA-N 295.814 3.229 0 50 CGAA OCC1(c2ccc(-c3cncc4cccnc34)cc2)CC1 1875339169 BUWWCIPFBLCWHV-UHFFFAOYSA-N 276.339 3.321 0 50 CGAA CC(C)[C@@H]1C[C@](N)(C(=O)Nc2cccnc2)c2ccccc21 952879478 ITYDTUAFQNACFK-MAUKXSAKSA-N 295.386 3.018 0 50 CGAA CN1CCC(CNc2ncccc2F)(c2ccccc2)CC1 952869350 QQWQRLXUHLYJDN-UHFFFAOYSA-N 299.393 3.296 0 50 CGAA CC1=NN(c2cc(Cl)ccc2C)C(=O)C12CCOCC2 899361857 DWFSBPJQYMJCQM-UHFFFAOYSA-N 292.766 3.168 0 50 CGAA CCOc1ccc2ccccc2c1OC[C@@H]1COCCO1 408525038 IHBZMEKCOCEYPR-AWEZNQCLSA-N 288.343 3.033 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN[C@@H]1CCC[C@@H]2C[C@H]21 646092834 MQZPQIZJMDABIS-LALPHHSUSA-N 292.810 3.365 0 50 CGAA Clc1ccc2c(NCc3nccs3)ncnc2c1 194017087 DUFQMMAPZMTVSF-UHFFFAOYSA-N 276.752 3.352 0 50 CGAA CCN1CCN(C/C(C)=C/c2ccccc2)[C@@H](C)C1 577026547 QZJFGKFTUCKHCJ-STTHAQSSSA-N 258.409 3.116 0 50 CGAA Cc1ccc2c(C)c(C(=O)N3CCCO3)oc2c1C 11839943 LLOKBNKHDJDWNG-UHFFFAOYSA-N 259.305 3.136 0 50 CGAA O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(F)cc1 14291461 MBSIPXARKWGGPI-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA COc1cc(CN2CCc3ccccc3C2)cc(OC)c1 19606985 HUHZWTFZMGPNTP-UHFFFAOYSA-N 283.371 3.262 0 50 CGAA c1ccc2c(c1)Sc1ccccc1C2N1CCNCC1 19850295 CUXSJLSLVOMBMO-UHFFFAOYSA-N 282.412 3.146 0 50 CGAA C[C@@H]1C[C@H](C(=O)N2C[C@H]3C[C@@H](O)CC[C@H]3C2)CC(C)(C)C1 412836641 RJBWZRRXOVCQDJ-CWVYHPPDSA-N 293.451 3.068 0 50 CGAA CCOc1cc(CNCCc2ccccc2)ccc1OC 2380259 UBWMBZXSIBWFGW-UHFFFAOYSA-N 285.387 3.426 0 50 CGAA in-vitro Cc1cccc([C@@H]2CCCCN2CCC(=O)O)c1C 225453172 HGDVYAXSCGVQGZ-HNNXBMFYSA-N 261.365 3.305 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)c(F)c1 250895980 PCZFIDRVTUHHKE-DFBGVHRSSA-N 295.329 3.183 0 50 CGAA COC(=O)c1cc(CN2CC3(CCC3)[C@@H]2C2CC2)oc1C 378143897 YAACWLXFEXQQKG-HNNXBMFYSA-N 289.375 3.139 0 50 CGAA COc1ccc2cc(CN[C@](C)(CO)C(C)C)ccc2c1 398583627 PWELOKZSALQZJN-GOSISDBHSA-N 287.403 3.345 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2ccccc2)c1 5292621 LRPNDAWTQARXQI-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA Cc1cccc(NC(=O)CN2C[C@@H](C)C[C@H](C)C2)c1C 7811366 PVCICENBYIVPQH-STQMWFEESA-N 274.408 3.220 0 50 CGAA CC(C)NC(=O)c1ccc(NC(=O)c2ccsc2)cc1 48656472 UTRGKOYQQGRUBZ-UHFFFAOYSA-N 288.372 3.139 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2cc(C(=O)O)cs2)on1 872156576 CZHMLBZPRZVRFA-LBPRGKRZSA-N 292.360 3.080 0 50 CGAA Cc1cc(=O)oc2c1ccc1oc([C@H](C)O)c(C)c12 53188 OTKNKZQGVVEVLP-VIFPVBQESA-N 258.273 3.209 0 50 CGAA Cc1cccc(C2=CCN([C@H](C(=O)O)C3CC3)CC2)c1C 903962788 NBHPYZOWQMMXSY-KRWDZBQOSA-N 285.387 3.256 0 50 CGAA COc1ccccc1CC(=O)Nc1cccc(C)c1C 30158 LWLBNIKUGNZISX-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CCN1CCCCC1 176190 BLDCCBDMQYRXLO-UHFFFAOYSA-N 280.799 3.463 0 50 CGAA COc1ccccc1NC(=O)COc1c(C)cccc1C 266367 RFCPQPTVVBNEEH-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA CC(=O)N[C@H](Nc1ccccc1F)C(Cl)(Cl)Cl 273476 FDPBOKVRLZDMJH-SECBINFHSA-N 299.560 3.070 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC(Cl)=CC[C@@H]1C(=O)O 308392 HBLFJQTWODVYNC-RYUDHWBXSA-N 293.750 3.167 0 50 CGAA COc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1 441790 YWOLQXCWQRIAFY-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA Cc1cccc(C(=O)NC(=S)Nc2ccccc2F)c1 455070 MTCAIUMWFSNGEM-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA CCOC(=O)N1CCN(C2CCC(C(C)(C)C)CC2)CC1 757879 QHEBWXYWJAOOHD-UHFFFAOYSA-N 296.455 3.365 0 50 CGAA Cc1ccc(C)c(-c2csc3nc[nH]c(=O)c23)c1 1986022 PFFIJZJZRRWJHT-UHFFFAOYSA-N 256.330 3.268 0 50 CGAA O=C1OC[C@@H](Cn2c3ccccc3c3ccccc32)O1 2496710 ILFYSXYEVDCBJS-LLVKDONJSA-N 267.284 3.330 0 50 CGAA C[C@H]1CCCN(C2CCN(CCc3ccccc3)CC2)C1 3683498 GALMFCIMTCNSMV-KRWDZBQOSA-N 286.463 3.425 0 50 CGAA COc1ccc(C(=O)c2ccc(F)c(F)c2)cc1OC 4255034 UDDORMZWBUPNFJ-UHFFFAOYSA-N 278.254 3.213 0 50 CGAA COc1ccc(CN(C)C2CCCCC2)c(OC)c1OC 4987294 DIQDZWHXIKAZPG-UHFFFAOYSA-N 293.407 3.477 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)c(C)c1 6700232 ADLWHNHEGULXJZ-CQSZACIVSA-N 289.400 3.343 0 50 CGAA Cc1ccc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)cc1 6726860 ZVJNPKJOLLIRRA-CXTZMWEQSA-N 287.359 3.071 0 50 CGAA CCC(=O)N(C)c1ccccc1C(=O)NC1CCCCC1 7260669 FFXQRFPZHBIZSM-UHFFFAOYSA-N 288.391 3.122 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccccc2C)c(O)c1 8907538 AKNDXIRQPUAFAS-UHFFFAOYSA-N 298.342 3.301 0 50 CGAA Cc1n[nH]c(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1C 134552690 NZMLZXALSZWFGL-UHFFFAOYSA-N 297.280 3.227 0 50 CGAA CC[C@H](C)NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 20102914 XRVOPRVTJLJEMR-HNNXBMFYSA-N 288.435 3.122 0 50 CGAA Fc1cccc(-c2n[nH]c3c2CN(Cc2ccoc2)CC3)c1 20514514 QUNWNECVAGAASI-UHFFFAOYSA-N 297.333 3.367 0 50 CGAA O=C(c1cccc(-c2ccc(O)cc2)c1)N1CCCC1 65340158 FGZKZWSRHPUYMF-UHFFFAOYSA-N 267.328 3.295 0 50 CGAA Cc1ccccc1NC(=O)[C@@H](C)NC(=O)C1CCCCC1 65362519 PIULEVMHQPHQQZ-CYBMUJFWSA-N 288.391 3.019 0 50 CGAA OCc1ccccc1-n1cnc(-c2ccccc2)c1 65464542 PHOVJGPAHQPJTL-UHFFFAOYSA-N 250.301 3.032 0 50 CGAA CC[C@H]1CC[C@H](NC(=O)c2ccc3nccn3c2)CC1 479623437 VBARANQDMMMKCX-MQMHXKEQSA-N 271.364 3.033 0 50 CGAA CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 252516258 QZQYRPMXSNNKRB-OBPPPDSMSA-N 278.392 3.169 0 50 CGAA Cc1[nH]c2cccc3c2c1CCN1C(=O)OC(C)(C)[C@]31C 91941 QVWPWNJEQVHXQH-KRWDZBQOSA-N 284.359 3.478 0 50 CGAA Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2ccccc2)c1 370872 RJPIRFLOKQNBPR-CQSZACIVSA-N 289.400 3.343 0 50 CGAA O=C(NCc1cccnc1)c1cc(-c2ccccc2)ns1 360176548 WSVLHPYOMFWGPT-UHFFFAOYSA-N 295.367 3.135 0 50 CGAA COc1ccc2c(c1)OCC[C@H]2Nc1nc(C)cc(C)n1 364885418 IUMOIEALOOVIIO-CQSZACIVSA-N 285.347 3.038 0 50 CGAA CC[C@]1(C(C)C)C[C@H]1NC(=O)c1cn(C)nc1C(C)(C)C 457266765 FZDDZFZWIGLNOP-CXAGYDPISA-N 291.439 3.272 0 50 CGAA COC(=O)c1c(-c2ccccc2)nn(C2CCCC2)c1N 44124333 QXPNPQBJLTUQBO-UHFFFAOYSA-N 285.347 3.034 0 50 CGAA Cc1nc(CN[C@@H]2CCc3ccccc3C2)cs1 40418839 URHBBIHCIGFIMQ-CQSZACIVSA-N 258.390 3.099 0 50 CGAA CSC[C@@H](C)N1CCC[C@H](C(=O)c2ccccc2)C1 42628400 CZDBRLYWNRXTNG-HIFRSBDPSA-N 277.433 3.333 0 50 CGAA Cc1cc(C(=O)N[C@H]2CCOC(C)(C)C2)c2ccccc2n1 178967085 FMKNPCPGVLYICP-ZDUSSCGKSA-N 298.386 3.231 0 50 CGAA Cc1cccc2cc(CO)c(-c3ccc(N)cc3)nc12 97551435 YUNLDZXQEZMSSN-UHFFFAOYSA-N 264.328 3.285 0 50 CGAA COc1cccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)n1 96147949 NHZXCOKVJHKGTP-CQSZACIVSA-N 298.386 3.150 0 50 CGAA Cc1nc2cc(-c3nc([C@@H]4CCOC4)no3)ccc2s1 96150422 VHBQGKGXOYIILC-SNVBAGLBSA-N 287.344 3.159 0 50 CGAA CCC[C@H](Nc1nccc(C(F)(F)F)n1)c1nccn1C 95383991 VMQJPGRXRWBONM-VIFPVBQESA-N 299.300 3.182 0 50 CGAA O=C(O)CCCCN1CCC[C@H]1Cc1cccc(F)c1 181547663 NYZBUOGZRPBHCS-HNNXBMFYSA-N 279.355 3.088 0 50 CGAA COC(=O)c1ccc(Cl)c(Cl)c1OC(F)F 263623185 FLRNMQMBCOEEOE-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA COC(=O)Cc1ccc(OC(F)F)c(Cl)c1Cl 263625426 ZVYQPJNMJHYDKU-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA CN(CCC[C@@H]1CCCO1)C(=O)Nc1ccccc1 299775893 LCGYLIJXJQKIOT-CQSZACIVSA-N 262.353 3.110 0 50 CGAA CCCOCCNC(=O)c1cccc(-c2ccc(C)cn2)c1 299782613 WBFDCUQNDZWTGX-UHFFFAOYSA-N 298.386 3.213 0 50 CGAA c1csc(-c2nc(CCc3ncc[nH]3)n(C3CCC3)n2)c1 1875330838 DRJKRSCJBGABHR-UHFFFAOYSA-N 299.403 3.240 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1 1775986284 OOOLRJXWNJGCQX-INWMFGNUSA-N 295.386 3.396 0 50 CGAA COc1ccccc1NCc1csc(C2OCCO2)c1 1775992756 UUGWYUAVDFZQFV-UHFFFAOYSA-N 291.372 3.414 0 50 CGAA CC(C)(C)[C@@H]1COC(c2ccc(C(F)(F)F)cn2)=N1 95616390 AATATIAROAAKIN-JTQLQIEISA-N 272.270 3.292 0 50 CGAA in-vitro C=C=CCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 408518064 SQLXAUXANOZOOJ-UHFFFAOYSA-N 288.347 3.105 0 50 CGAA COCN1C(=O)CCc2cc(NCCC(C)C)ccc21 190823328 NAQOQGYYCUYFPN-UHFFFAOYSA-N 276.380 3.028 0 50 CGAA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1cc[nH]c1 1506396092 HKACHTVCKHNKNW-SFHVURJKSA-N 282.387 3.455 0 50 CGAA C[C@H]1CC[C@@](C)(CNC(=O)N[C@H]2C[C@H]2C(F)F)C1(C)C 1857533396 RKCILTBQZARTKT-DDIVZENXSA-N 288.382 3.402 0 50 CGAA COc1cccc(-c2cc3ccccc3nc2OC)n1 1875242988 KMPJRYDXCDNUIJ-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA CC[C@@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(O)cc1 1704280574 GOPMSQKVXLYECF-OAHLLOKOSA-N 299.374 3.052 0 50 CGAA COc1ccc(NC(=O)/C=C/c2ccccc2)c(OC)c1 433697 LMNAUFMNGYJQCE-DHZHZOJOSA-N 283.327 3.356 0 50 CGAA COc1ccc(C(C)C)cc1S(=O)(=O)NCCC(C)C 12382222 MSHISYRTTHDBRN-UHFFFAOYSA-N 299.436 3.143 0 50 CGAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1 13947570 ZHKODDIDGSNRFX-GFCCVEGCSA-N 290.388 3.396 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1cccc(F)c1 16603739 UNZSNBNPCFOQRQ-NSHDSACASA-N 255.292 3.417 0 50 CGAA COc1cc(-c2nccn2[C@@H]2CCC[C@@H](N)C2)ccc1F 1857697081 UMIIUSIXCONMHE-CHWSQXEVSA-N 289.354 3.140 0 50 CGAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C 315354 RUYMRPOVTCNLOA-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN[C@H](C)CCO)o1 225406728 AWCKWCZSXHDVHY-LLVKDONJSA-N 277.339 3.255 0 50 CGAA Cc1cc(NC(=O)C2CCCC2)ccc1N1CCCC1=O 5439980 XWDWOIKPHSFIGJ-UHFFFAOYSA-N 286.375 3.251 0 50 CGAA CC1(C)C[C@@H](NC(=O)CCCc2ccc(F)cc2)CCO1 568899078 UOKLHBQMRCQYRS-HNNXBMFYSA-N 293.382 3.222 0 50 CGAA C[C@H](c1ccccn1)N(C)Cc1noc2c1CCCC2 162422310 BMFYMNJKRHGLMR-GFCCVEGCSA-N 271.364 3.141 0 50 CGAA CN(Cc1csc(-c2ccccc2)n1)C[C@@H]1CCOC1 72164426 OEWRVZNFJRQFSY-ZDUSSCGKSA-N 288.416 3.278 0 50 CGAA CC[C@@H](NC(=O)[C@@H](CC(C)(C)C)NC)c1cccs1 387674195 QNCIDGMHFODAAC-VXGBXAGGSA-N 282.453 3.340 0 50 CGAA C[C@@H](NC(=O)CCC(=O)c1ccccc1)c1ccc(O)cc1 4653764 PPARHPWKQGPPRG-CYBMUJFWSA-N 297.354 3.233 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1 46498 JWQQHVVQAOTYQP-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA COc1ccc(Cl)cc1NC(=O)c1ccco1 102746 MGYSTJWQWHWNFM-UHFFFAOYSA-N 251.669 3.194 0 50 CGAA C[C@@H](CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 303396 YUFBKHBRUAOPHB-ZDUSSCGKSA-N 297.354 3.225 0 50 CGAA COc1ccc(C(=O)Nc2ncccc2Cl)cc1OC 551035 IVKFSOGKEXFTOR-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCO1 617449 APWOKJKHCPMLHD-QGZVFWFLSA-N 297.354 3.383 0 50 CGAA C[C@@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1 4989186 AJOBIHBUWYBCQT-MRXNPFEDSA-N 272.436 3.383 0 50 CGAA CCOc1ccc(NC(=O)c2c(CC)noc2C)cc1 7915667 BGSKUWWQBPATNQ-UHFFFAOYSA-N 274.320 3.196 0 50 CGAA CCC[C@H](C)S(=O)(=O)Nc1ccc(CC)cc1 225698228 GLYZAZNWXAOYCG-NSHDSACASA-N 255.383 3.179 0 50 CGAA CC(C)c1ccc(C(=O)N[C@H](C)c2cncc(F)c2)nc1 355572931 HNSUSDMSIACPFL-LLVKDONJSA-N 287.338 3.230 0 50 CGAA CO[C@@H](CNC1Cc2ccccc2C1)c1cccs1 65494147 FJCXVQITRYDAOE-HNNXBMFYSA-N 273.401 3.193 0 50 CGAA Cc1cc(F)ccc1NC(=O)c1cccc(-c2ncn[nH]2)c1 156806862 POQVUAHNYOZLTL-UHFFFAOYSA-N 296.305 3.172 0 50 CGAA CN[C@@H]1CCN(Cc2cccc(Oc3ccccc3)c2)C1 128084112 DEFVXBDJITVLSJ-MRXNPFEDSA-N 282.387 3.273 0 50 CGAA c1ccc2c(c1)CCC(N[C@@H]1CCO[C@H](C3CC3)C1)CC2 334521943 HXEVKSITGMYHEY-MOPGFXCFSA-N 285.431 3.481 0 50 CGAA Nc1c(Cl)ncnc1Nc1ccc(Cl)cc1 40571926 SBVWMYQOOUEPCH-UHFFFAOYSA-N 255.108 3.109 0 50 CGAA CO[C@]1(C)CCCN(Cc2c(F)ccc(O)c2F)CC1 294520631 CMJUSJJLXDBLHF-OAHLLOKOSA-N 285.334 3.061 0 50 CGAA CSC[C@@H]1CCCN(C(=O)c2csc(C(C)=O)c2)C1 96150945 WEPKDNOVWWLXCG-LLVKDONJSA-N 297.445 3.166 0 50 CGAA CN(C)[C@H](C(=O)NCC1=CCCCC1)c1cccc(F)c1 95381522 AWRBWOSBAPDJJE-INIZCTEOSA-N 290.382 3.045 0 50 CGAA CSCCCNC(=O)c1ccc([C@H]2CCCO2)s1 91595875 MPQZOSHAEDABTH-SNVBAGLBSA-N 285.434 3.083 0 50 CGAA CCn1ccc(CN(C)[C@@H](C)c2nc(C)sc2C)n1 244601868 DTDYLFPLZRQNNI-JTQLQIEISA-N 278.425 3.169 0 50 CGAA O=C(NCc1cc2ccccc2s1)[C@H]1CCCCO1 269389667 BIVSOOVVWXIMAH-CYBMUJFWSA-N 275.373 3.087 0 50 CGAA CC/C=C/CC(=O)N[C@H](C)c1nc2ccc(C)cc2[nH]1 584893989 VQJBFGIMGFIXDO-BTDICHCPSA-N 271.364 3.405 0 50 CGAA CC[C@@H](c1ccccn1)n1cnc2ccc(C)cc2c1=O 584902137 OAOHGHRCGLYXQX-INIZCTEOSA-N 279.343 3.099 0 50 CGAA CCc1nccn1Cc1cnc(OC)c2ccccc12 864096542 DRSJJSGFWUSQTA-UHFFFAOYSA-N 267.332 3.051 0 50 CGAA N[C@@H](CCC(F)(F)F)C1(O)CCCCCCC1 958527510 AXOHRKAOQONNKS-JTQLQIEISA-N 253.308 3.132 0 50 CGAA CCC[C@H](C(=O)Nc1cccc(C)n1)n1cccc1 952963543 UQRFTPHDZVCYHE-CYBMUJFWSA-N 257.337 3.171 0 50 CGAA Fc1cnccc1CNCCc1ccc2[nH]ccc2c1 1474469903 SFXYOVKTUGGEIV-UHFFFAOYSA-N 269.323 3.034 0 50 CGAA Cc1cc(Br)c2ncc(Br)n2c1 38537201 HWOBYRIEVQZDGR-UHFFFAOYSA-N 289.958 3.168 0 50 CGAA in-vitro CC(=O)N(CC[C@@H](O)c1ccccc1)Cc1ccccc1 216102401 HJNAKFIFMATYIE-GOSISDBHSA-N 283.371 3.159 0 50 CGAA CCn1cc(CC(=O)N[C@@H](c2ccccc2C)C2CC2)cn1 408514331 VQOOCVCOHGLNCL-GOSISDBHSA-N 297.402 3.021 0 50 CGAA Cc1cc(CN2CCCN2C(=O)OC(C)(C)C)ccc1F 225417874 VCYMNMPZDQCXNA-UHFFFAOYSA-N 294.370 3.492 0 50 CGAA Cc1cc(O)nc([C@@H](C)N[C@@H](C)c2cc(C)oc2C)n1 192780737 KWAKTZCFLODZMO-WDEREUQCSA-N 275.352 3.112 0 50 CGAA Cc1noc([C@H](C)N(C)C(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)n1 579002765 TYJGJZWNPHNOQE-NTZNESFSSA-N 293.411 3.360 0 50 CGAA C[C@H](NCCC1CCOCC1)[C@H](c1ccccc1)N(C)C 585117337 YSCUSPLUPRNRDZ-MAUKXSAKSA-N 290.451 3.084 0 50 CGAA Cc1nnc(CN(CCc2c[nH]c3ccccc23)C(C)C)o1 1529172325 KEWHTQFQRPOGAG-UHFFFAOYSA-N 298.390 3.312 0 50 CGAA CCOCCCNCc1c(OC)ccc2ccccc12 2178140 ADWDXSBHKBDJFU-UHFFFAOYSA-N 273.376 3.365 0 50 CGAA C[C@@H]1CCC[C@@]1(O)CN[C@H](c1ccccn1)C1CCC1 1616036921 BGHRDQBUXWMMQS-XOKHGSTOSA-N 274.408 3.064 0 50 CGAA Cc1cnc(C=Cc2ncc(C(=O)O)c(C(C)C)n2)s1 1857532092 IEHKYUKZMFRPHQ-UHFFFAOYSA-N 289.360 3.234 0 50 CGAA Oc1cc(C2CCN(Cc3ccc(Cl)o3)CC2)ccn1 1772812888 RFJOLQJPVBGERF-UHFFFAOYSA-N 292.766 3.413 0 50 CGAA CC1CCN(CCCNC(=O)c2ccccc2Cl)CC1 13670274 OLOPIQBMPIELJN-UHFFFAOYSA-N 294.826 3.192 0 50 CGAA CSCCNC(=O)c1oc2c(C)c(C)ccc2c1C 15064517 HGKVLEDBXASRDV-UHFFFAOYSA-N 277.389 3.451 0 50 CGAA COc1cccc2c(Br)cc(C)nc12 19721491 WFHDYUWDRVMASE-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA CC(C)CC(=O)N1CCN(Cc2ccccc2Cl)CC1 19782429 WENGXLQDBFYGRD-UHFFFAOYSA-N 294.826 3.030 0 50 CGAA CCCCc1ccc(-c2nccn2[C@@H]2CC(=O)N(C)C2)cc1 1857672351 SRSWERLNCQRPOP-MRXNPFEDSA-N 297.402 3.296 0 50 CGAA CN1C[C@H](n2ccnc2-c2cc3ccccc3s2)CC1=O 1857679656 PJKWHMRDFOEUIM-GFCCVEGCSA-N 297.383 3.168 0 50 CGAA CCc1cc(NCCC[C@@H]2CCCC[C@H]2O)nc(C)n1 302107593 SMWFVNNJKBEKNS-DZGCQCFKSA-N 277.412 3.091 0 50 CGAA CCC(=O)N[C@@H](C)[C@H](c1ccccc1Cl)n1cccn1 585083332 RNFNRXONFCGSNS-XHDPSFHLSA-N 291.782 3.041 0 50 CGAA CC(C)n1cc(C(=O)Nc2cccc(-c3ccon3)c2)cn1 1652524238 FXLVNXWKCBFTED-UHFFFAOYSA-N 296.330 3.371 0 50 CGAA CCN1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704307933 AHXJPZWDLVVBFG-LJQANCHMSA-N 293.414 3.443 0 50 CGAA COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1 91327 GSTBPJFTFPVCCQ-UHFFFAOYSA-N 290.344 3.086 0 50 CGAA CCc1ccc(CN(C)CCc2ccccn2)cc1 247113 GJVIMCJDEOXJHI-UHFFFAOYSA-N 254.377 3.319 0 50 CGAA COc1ccccc1OCCN1CC[C@@H](C)[C@@H](C)C1 6704085 QTEPPUOVUCXBTM-KGLIPLIRSA-N 263.381 3.052 0 50 CGAA C[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2)C1 6731781 VLMXBZBWKHQTES-LLVKDONJSA-N 266.772 3.010 0 50 CGAA C[C@@H](C(=O)NCc1ccco1)[C@@H](C)c1ccc(F)cc1 2325771716 IOBGROLUYDXXJM-VXGBXAGGSA-N 275.323 3.475 0 50 CGAA CN1CCc2c(cccc2-c2ccnc3[nH]ccc23)C1 2325873472 IJIJSDOZEDSFPP-UHFFFAOYSA-N 263.344 3.218 0 50 CGAA CCOc1ccc(CNCc2ccccc2OC)cc1 172118 NVRCYCNSEDFZIP-UHFFFAOYSA-N 271.360 3.384 0 50 CGAA CCOC(=O)[C@@H]1CCCN(Cc2cccc(Cl)c2)C1 241723 OPLBNBRHSIQTKU-CYBMUJFWSA-N 281.783 3.115 0 50 CGAA c1ccc(-c2nnc(-c3ccco3)c(-c3ccco3)n2)nc1 405290 ILGVLLHYNIYCAR-UHFFFAOYSA-N 290.282 3.454 0 50 CGAA CCC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2 456997 OQTVYCSFHPREPU-UHFFFAOYSA-N 284.384 3.161 0 50 CGAA COCCCn1c(-c2ccccc2)nc2ccccc2c1=O 2816271 QSCZJPPGHTVBAK-UHFFFAOYSA-N 294.354 3.100 0 50 CGAA CCCCNCCOCCOc1ccccc1Cl 2981038 VNLVHFURCFOCRT-UHFFFAOYSA-N 271.788 3.125 0 50 CGAA O=C(NC1CCCCC1)[C@@H]1CCCN1C1CCCCC1 3154186 ZYXBLRKPGWIWAU-INIZCTEOSA-N 278.440 3.232 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c1 101637951 IWCNMURNWNDWFB-RRCSTGOVSA-N 293.366 3.005 0 50 CGAA O=C(N[C@@H]1CCCCC1(F)F)OCc1ccccc1 114533439 UCOMJHIEYQYSDD-GFCCVEGCSA-N 269.291 3.491 0 50 CGAA CC(C)c1ccc(Oc2ccccc2CN(C)C)nn1 67981882 OVCFIBGFHFIUDG-UHFFFAOYSA-N 271.364 3.454 0 50 CGAA Cc1ccsc1-c1noc([C@@H]2CCc3nccn3C2)n1 350428395 GVXKHSDHESOZRB-SNVBAGLBSA-N 286.360 3.033 0 50 CGAA C[C@H](CC(F)(F)F)NCCc1cnn(-c2ccccc2)c1 65371946 MIORVDZESQHQKC-GFCCVEGCSA-N 297.324 3.345 0 50 CGAA Cc1c(C)n(S(=O)(=O)c2ccccc2)c2ccccc12 1570218 NSLVZBMKOXAWIY-UHFFFAOYSA-N 285.368 3.495 0 50 CGAA CC[C@H](NC(=O)c1ccc(OC)c(F)c1)c1nccs1 219144678 FVPFTGAHVKNSGY-NSHDSACASA-N 294.351 3.172 0 50 CGAA c1ccc2c(c1)oc1c(CN3CCOCC3)cccc12 215133308 STEYHQPGSNBTGY-UHFFFAOYSA-N 267.328 3.418 0 50 CGAA Cc1cc(C)nc(CN(C)Cc2c(C)nc3ccccn23)c1 215744688 ASPOCCZAEMRGLV-UHFFFAOYSA-N 294.402 3.287 0 50 CGAA CC(C)c1nc(CN(C)C2CCSCC2)co1 216078542 CCYLTRFKRZIRSW-UHFFFAOYSA-N 254.399 3.125 0 50 CGAA O=C(C[C@H]1CCOC1)N1CCC[C@H]1/C=C/c1ccccc1 378591567 SFRWJWACKVRGRM-LJFOUZCWSA-N 285.387 3.117 0 50 CGAA C[C@@H](CCCC(C)(C)O)N[C@@H]1CCN(c2ccccc2)C1 32553442 SYCRHRPRHUVTFA-JKSUJKDBSA-N 290.451 3.185 0 50 CGAA Cc1ccc(CN2CCC3(CC2)c2ccccc2C[C@@H]3O)o1 72165048 JNEKBFVXUPEGHA-SFHVURJKSA-N 297.398 3.039 0 50 CGAA Cc1cc(CN(C)Cc2cc(CN(C)C)cs2)ccn1 215007793 PYXLCHHWKJXKNK-UHFFFAOYSA-N 289.448 3.145 0 50 CGAA O=C(c1c[nH]cc1-c1ccccc1)N1CC[C@H]1C1CC1 334666075 LQKQGEFYMBNWCI-INIZCTEOSA-N 266.344 3.306 0 50 CGAA Cn1ccnc1C1CCN(CCCc2ccccc2)CC1 92080712 YCLYEKYODMCHKD-UHFFFAOYSA-N 283.419 3.232 0 50 CGAA CC(F)(F)c1cccc(I)c1 149779533 HSIYTLFXHGREAX-UHFFFAOYSA-N 268.044 3.403 0 50 CGAA CO[C@@H](C)c1nnc([C@H]2CCO[C@@H]2c2ccccc2)o1 299748971 ISRIRJKPWKWYIB-WCFLWFBJSA-N 274.320 3.022 0 50 CGAA FC(F)Oc1cc(S)cc(Br)c1 263624409 QEQGAKBWJWPZOQ-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA COc1nc(NC2(Cc3cccc(C)c3)CC2)ncc1F 534649228 RCGWFLKSBKYYEW-UHFFFAOYSA-N 287.338 3.120 0 50 CGAA COCCOc1cc(Cl)ccc1Br 65337358 WLQVPLBKGLEZOM-UHFFFAOYSA-N 265.534 3.128 0 50 CGAA in-vitro C[C@]1(c2ccc(F)cc2)C[C@@H]1Nc1ncnc2c1CCC2 1875260734 LHLBENUVEPMDHU-DOTOQJQBSA-N 283.350 3.247 0 50 CGAA O=c1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)co1 1875383302 OCFJBOMVRVEDTG-UHFFFAOYSA-N 280.279 3.385 0 50 CGAA CCCC[S@](=O)Cc1cc(Cl)cc2c1OCOC2 86966607 YFXOFNRTRKIQGZ-GOSISDBHSA-N 288.796 3.255 0 50 CGAA C[C@H](CCc1c[nH]c2ccccc12)N[C@@H]1CCC[C@@H](O)C1 631572315 PDQNATIBCVRBOC-FVQBIDKESA-N 286.419 3.382 0 50 CGAA CN(Cc1ccc2c(c1)OCO2)c1ccnc(Cl)c1 301472854 LFSKIVAKNQPFNY-UHFFFAOYSA-N 276.723 3.100 0 50 CGAA Brc1cnc(Nc2ccc3[nH]ccc3c2)nc1 301245215 BARAEVBFWHAJHR-UHFFFAOYSA-N 289.136 3.464 0 50 CGAA CN1[C@H]2CCC[C@H]1CC(Nc1nnc(-c3ccccc3)o1)C2 1616046046 JGYLFCHMFHIVLH-GJZGRUSLSA-N 298.390 3.164 0 50 CGAA Nc1cc([C@@H](O)c2ccccc2)ccc1N1CCCCC1 16648522 OEDMKUZDWPYOPV-SFHVURJKSA-N 282.387 3.341 0 50 CGAA CN(CCCNC(=O)Nc1ccccc1)c1ccccc1 18177993 CYXPGOMVFUKZBH-UHFFFAOYSA-N 283.375 3.335 0 50 CGAA Fc1cccc2ccc(-c3nccn3C[C@@H]3CCOC3)nc12 1857707633 WVPMZROOFGPJSM-LBPRGKRZSA-N 297.333 3.274 0 50 CGAA CC[C@H](Oc1ccc(OC)cc1)C(=O)NC1CCCCC1 11636941 RBMLHPIOJKKYQK-INIZCTEOSA-N 291.391 3.302 0 50 CGAA COc1nscc1CN(C)C(=O)Nc1cscc1C 1123411574 NZMXEPNHNRKWDP-UHFFFAOYSA-N 297.405 3.186 0 50 CGAA CCNC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 2134791428 YXZHAHHFQPHJDY-JYBOHDQNSA-N 258.203 3.082 0 50 CGAA FC(F)(F)c1cccc(-c2cnc3cnccn23)c1 2100483413 RRXSAPFQUSPTLM-UHFFFAOYSA-N 263.222 3.415 0 50 CGAA Cc1cccc(CN(C)C2=NC[C@H](c3ccccc3)N2)c1 2325864284 LGWBFVFBGBNWJM-QGZVFWFLSA-N 279.387 3.127 0 50 CGAA Cc1ccc(C)c(NC(=O)C[C@H](C)[C@@H]2CCCO2)c1 35486 BWFIYWQDWXHQQB-ZFWWWQNUSA-N 261.365 3.447 0 50 CGAA COc1cc(C=O)ccc1OC(=O)c1cccc(C)c1 62191 SDLISEHSQWOELD-UHFFFAOYSA-N 270.284 3.035 0 50 CGAA biogenic CC(=O)O[C@@]1(c2ccccc2)CCCC[C@H]1CN(C)C 185585 LZVWWRCQKVEPAX-DLBZAZTESA-N 275.392 3.197 0 50 CGAA COc1ccc(CC(=O)Nc2cccc(F)c2)cc1 241463 HDLQZPVIGSEDFJ-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA O=C(c1ccc(Cl)cc1Cl)n1nnc2ccccc21 255429 UVNLAUGZMOPBPR-UHFFFAOYSA-N 292.125 3.427 0 50 CGAA in-vitro Cc1ccc(O)c(NC(=O)[C@@H](C)Oc2ccccc2)c1 405625 GTDVTJPNDHJPMJ-GFCCVEGCSA-N 271.316 3.107 0 50 CGAA COc1ccccc1NC(=O)NCc1cccs1 413873 ZSROKVSIKFXULL-UHFFFAOYSA-N 262.334 3.078 0 50 CGAA COc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1 464996 XPFKSWNDUANQHK-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 477200 CNLICXJUBVTFHL-UHFFFAOYSA-N 283.718 3.049 0 50 CGAA Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)c(C)c1 514578 MNJPZTPTXYUHHN-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA CCCCNC(=O)Nc1ccc(N(CC)CC)cc1 1640213 OOOQQDQEWHMXEO-UHFFFAOYSA-N 263.385 3.454 0 50 CGAA CCCCN1C(=O)S/C(=C\c2ccc(C)o2)C1=O 2813800 YZAVEPKQQGMYQL-FLIBITNWSA-N 265.334 3.424 0 50 CGAA CCCC[C@@H](SCC(=O)Nc1ccccc1)C(=O)O 2866588 GXSMEPCIJUICJS-GFCCVEGCSA-N 281.377 3.002 0 50 CGAA CCOc1ccccc1NC(=O)CN(C)C1CCCCC1 3429156 MUHFDSZPOCRTKV-UHFFFAOYSA-N 290.407 3.288 0 50 CGAA O=[S@@](N1CCCCC1)C12CC3CC(CC(C3)C1)C2 4321487 PXVZDMAUQTYOJH-AYAINPOCSA-N 267.438 3.105 0 50 CGAA O=C(C1CC1)N(Cc1ccccc1)c1ccccn1 4810068 AOHXZYXYWJMXHO-UHFFFAOYSA-N 252.317 3.025 0 50 CGAA CCOC(=O)CC(=O)c1ccc(OCc2ccccc2)cc1 6349671 CAGWWUITCSUUDU-UHFFFAOYSA-N 298.338 3.402 0 50 CGAA COc1ccc(OC)c(NC(=O)NCc2cccs2)c1 6725921 JOQYRCYASVYULN-UHFFFAOYSA-N 292.360 3.087 0 50 CGAA CCN1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1 6726805 CWUQNXPPQFEXBH-UHFFFAOYSA-N 299.777 3.085 0 50 CGAA Cc1ccc(CNC2CCN(C)CC2)c2ccccc12 414215895 YRRDILMIWRTZGU-UHFFFAOYSA-N 268.404 3.332 0 50 CGAA CNc1ncccc1CN(CCOC)Cc1ccc(C)cc1 55253785 MFULNEJZJCAVIA-UHFFFAOYSA-N 299.418 3.080 0 50 CGAA FCCCN1CCc2onc(-c3cccc(F)c3)c2C1 67603938 SCJHGFJOBNOTGP-UHFFFAOYSA-N 278.302 3.198 0 50 CGAA CC(C)n1c(CCC(=O)O)nc2ccc(Cl)cc21 64874509 FFSWMWJFVCCBSS-UHFFFAOYSA-N 266.728 3.288 0 50 CGAA Cc1cc(C)nc(NCc2cccc(CN3CCCC3)c2)n1 65387614 LPEPRSRZNLHCJL-UHFFFAOYSA-N 296.418 3.301 0 50 CGAA CCOc1ccc(-c2c[nH]c(C3(C)CCN(C)CC3)n2)cc1 65429273 IQPCZTPAIOHXEZ-UHFFFAOYSA-N 299.418 3.459 0 50 CGAA OC[C@H]1CC[C@H](N[C@H]2CCCc3sccc32)CC1 121428048 FQUDEDIEMFPGMB-SCRDCRAPSA-N 265.422 3.266 0 50 CGAA CNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1 1399314 LKPOXZKRWJOAIR-UHFFFAOYSA-N 294.383 3.213 0 50 CGAA CCc1oc(C(=O)N(C)[C@@H](C)c2ccccn2)cc1C 130569698 IYMJGCTVSNXVPY-LBPRGKRZSA-N 272.348 3.379 0 50 CGAA C[C@H](N[C@@H]1CCCCC[C@H]1C(N)=O)c1cccc(Cl)c1 242389507 ZXTJZFVDUSQHNH-NILFDRSVSA-N 294.826 3.425 0 50 CGAA CN(Cc1ccc(F)c(F)c1F)C1CCSCC1 215082935 XWBYMOXWGZQRRS-UHFFFAOYSA-N 275.339 3.431 0 50 CGAA Cc1cc(NCCCCc2ccccn2)n2nc(C)cc2n1 72424055 AQZAZJDCTSIPQO-UHFFFAOYSA-N 295.390 3.176 0 50 CGAA CNc1nc(Nc2cccc([C@@H](C)O)c2)nc2ccccc12 41146557 GVWSIUNZGLPEGH-LLVKDONJSA-N 294.358 3.468 0 50 CGAA Oc1nc(-c2ccc(Cl)cn2)nc2cc(F)c(F)cc12 86963769 FQIKZPMTSIOMFW-UHFFFAOYSA-N 293.660 3.329 0 50 CGAA C[C@H](c1ccc(-c2nc(CO)cs2)cc1)N1CCCC1 426534481 PMXYAMFPVGBDPF-GFCCVEGCSA-N 288.416 3.459 0 50 CGAA Cc1cc(C(F)(F)F)cc(=O)n1Cc1nccn1C(C)C 95376906 JVQLGKXUUVKUOE-UHFFFAOYSA-N 299.296 3.001 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](N)CC3)cc2)o1 244852801 UZFCJOZJONDQMF-IYBDPMFKSA-N 298.386 3.255 0 50 CGAA O=C(O)[C@@H]1[C@@H]2CCCC[C@H]2[C@H]2CCCC[C@H]2[C@H]1C(=O)O 247435415 VQJKDKUTKJJQSH-KLVXDSBYSA-N 280.364 3.014 0 50 CGAA CC[C@H](C)[C@H](C)C(=O)NCc1ccccc1-n1ccnc1 183373356 QWKOGTPUQLNCBC-KBPBESRZSA-N 285.391 3.171 0 50 CGAA Fc1ccc(-c2n[nH]c(CCC(F)(F)F)n2)cc1 826596032 JABYXSPYJVTVCS-UHFFFAOYSA-N 259.206 3.106 0 50 CGAA C[C@H]([C@@H]1Cc2ccccc21)N(C)C(=O)COC1CCCC1 1875268166 CHUQXAQGPNCLRQ-DYVFJYSZSA-N 287.403 3.132 0 50 CGAA CC1(CNCCCCN2CCCCCC2)CCOCC1 952863320 DRJPOSQOGKLUBJ-UHFFFAOYSA-N 282.472 3.049 0 50 CGAA CCc1noc(C)c1CN[C@@H](C)c1cnn(C(C)C)c1 273429872 XCARKAFZSLMODY-NSHDSACASA-N 276.384 3.174 0 50 CGAA Cc1nn(C[C@@H](O)c2cccc(Cl)c2)c(C)c1C 170089534 BFAFIKFQHZJURD-CQSZACIVSA-N 264.756 3.195 0 50 CGAA CCS(=O)(=O)c1ccccc1N[C@@H]1CC[C@H](SC)C1 170604482 PZYGZCFGKDCLCI-NEPJUHHUSA-N 299.461 3.176 0 50 CGAA CC[C@@H](C)C[C@H]1NC(=O)N(c2cc(F)cc(Cl)c2)C1=O 566239830 VPMRFENTDKNEMA-PRHODGIISA-N 298.745 3.340 0 50 CGAA COC(=O)/N=c1\[nH]c2ccc(Sc3ccccc3)cc2[nH]1 402911 HDDSHPAODJUKPD-UHFFFAOYSA-N 299.355 3.314 0 50 CGAA aggregator,endogenous,in-man O=[N+]([O-])/C=C/c1cccn1-c1ccc(Br)cc1 452638 UBQURIZKJNCEPX-VQHVLOKHSA-N 293.120 3.487 0 50 CGAA COc1ccc(CNc2csnc2C)cc1F 1615549282 QWCNMTRSUPYHFE-UHFFFAOYSA-N 252.314 3.211 0 50 CGAA CCNC(=O)N1CCC[C@@H](CCc2ccc(OC)cc2)C1 11662929 IEJUNUIYMXEYNH-HNNXBMFYSA-N 290.407 3.069 0 50 CGAA CC(C)c1cc(C(=O)NCCN2CCCCC2)cs1 16605341 DWYBWIJGKKMYOK-UHFFFAOYSA-N 280.437 3.087 0 50 CGAA COC(=O)COc1ccc(-c2ccc(C)cc2)cc1 4056175 CHERZMAZXBLPAP-UHFFFAOYSA-N 256.301 3.214 0 50 CGAA Cc1c(C(=O)O[C@@H](C)c2cscn2)cnn1C(C)C 847815593 NTQWZSIAPPXKJC-JTQLQIEISA-N 279.365 3.147 0 50 CGAA COc1cncc(CN2CC(c3ccc(Cl)cc3)C2)c1 826075555 WWNBKYQXQOZGAH-UHFFFAOYSA-N 288.778 3.343 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 6317107 UIOPRWAGWCXPHJ-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA Cc1nn(Cc2nc(-c3cccs3)no2)c(C)c1Cl 6702442 RWYZULFBDXWTGC-UHFFFAOYSA-N 294.767 3.313 0 50 CGAA Cc1nc(C(=O)Nc2ccc(Br)cc2F)co1 22538171 JMBZNYXAZJMHNW-UHFFFAOYSA-N 299.099 3.137 0 50 CGAA O=C(CCN1CCCCC1)Nc1ccc(Cl)cc1 50167 QXNMREHXOZCNMU-UHFFFAOYSA-N 266.772 3.155 0 50 CGAA C[C@@H](NC(=O)CCOc1ccccc1)c1ccccc1 133003 WPOVEBMQBVVSNT-CQSZACIVSA-N 269.344 3.333 0 50 CGAA Cc1cc(C)n2c(SCc3cccs3)nnc2n1 117110 HXXKAXYNAXIYQG-UHFFFAOYSA-N 276.390 3.095 0 50 CGAA c1ccc2[nH]c(SCCN3CCCCC3)nc2c1 175639 ZPVBJQVKTROHQK-UHFFFAOYSA-N 261.394 3.141 0 50 CGAA Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1 451165 UTNHAGIXKPKQKH-UHFFFAOYSA-N 269.300 3.019 0 50 CGAA O=C(Cc1cccs1)NCc1cccc(Cl)c1 1054734 LXHGPTLSFNAXKY-UHFFFAOYSA-N 265.765 3.260 0 50 CGAA CCCCCOc1ccc(C(=O)CC(=O)OC)cc1 2166638 QIQFLMHDABJLGD-UHFFFAOYSA-N 264.321 3.001 0 50 CGAA C[C@H]1CN(C(=O)c2ccccc2)CC[C@]1(O)c1ccccc1 4020052 OBXRFKPKYFRMIE-HNAYVOBHSA-N 295.382 3.056 0 50 CGAA O=C1OC(c2ccccc2)=N/C1=C\c1cccs1 4697695 YWWRMWAWBUHZAY-XFXZXTDPSA-N 255.298 3.093 0 50 CGAA COc1ccccc1NC(=O)NCc1ccccc1F 6730817 GXBHLHTWIOZQIN-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA CCCNC(=O)c1cc(-c2ccccn2)nc2ccccc12 6919902 LJPQDJKDRVDHSW-UHFFFAOYSA-N 291.354 3.437 0 50 CGAA CC1=C[C@@H]2[C@@H](C[C@@H]1COC(=O)CN1CCCCC1)C2(C)C 100509898 FMQARPSTZNNDJH-BZUAXINKSA-N 291.435 3.254 0 50 CGAA c1ccc2c[n+](CC[n+]3ccc4ccccc4c3)ccc2c1 1669611 PUOGUNDRTQHXEQ-UHFFFAOYSA-N 286.378 3.268 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 103477185 XENJIMNXQLZSMD-ZJQBRPOHSA-N 293.794 3.412 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)c2ccco2)c1C 21005217 JTXNUGMRVYFCMS-UHFFFAOYSA-N 272.304 3.189 0 50 CGAA CCOc1ncccc1C(=O)N(C)Cc1sccc1C 60637511 HLGVAQVJVVNOGM-UHFFFAOYSA-N 290.388 3.122 0 50 CGAA CCc1cc(NC(=O)c2cc3ccccc3s2)n(C)n1 116079173 ATIWCMYUSRJLOK-UHFFFAOYSA-N 285.372 3.450 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)c1 137794022 MWTNLQARUHJSIV-MRXNPFEDSA-N 298.317 3.266 0 50 CGAA C[C@@H]1CN(C(=O)Nc2ccc(F)cc2Cl)CCCO1 171244036 RFOZJYKYCNOJGV-SECBINFHSA-N 286.734 3.122 0 50 CGAA C/C=C/CN(c1ncnc2oc(C)nc12)[C@@H](C)CC 65505974 BAUGCOBWUNCKSB-STUBTGCMSA-N 260.341 3.107 0 50 CGAA CC(C)(COC(=O)c1ccccc1)NC(=O)c1ccccc1 39046458 QMGNUSZEEDFRLA-UHFFFAOYSA-N 297.354 3.052 0 50 CGAA Cc1csc(CN(C)C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 215880976 JONGUPGTPQEFKC-AGIUHOORSA-N 276.405 3.012 0 50 CGAA O=C(N[C@@H](c1ccccc1F)C1CCCC1)c1ccncn1 489685619 APEORYVVIIOUAR-MRXNPFEDSA-N 299.349 3.277 0 50 CGAA COc1cccc(-c2cccc(SC)n2)c1OC 216022589 OTOMTOWXEWCDCP-UHFFFAOYSA-N 261.346 3.488 0 50 CGAA CC(=O)c1ccc(C(=O)Nc2cc(C)ccc2C)o1 336232229 CYPFESLTBFYABT-UHFFFAOYSA-N 257.289 3.351 0 50 CGAA Cc1ccc(CN2CCC[C@H]2c2nc(C)no2)c(C)c1 289382267 BZPSCRLPGLPWIQ-HNNXBMFYSA-N 271.364 3.332 0 50 CGAA COc1cc(NC(=O)NCC2=CCCCC2)cc(OC)c1 96131113 MRDCNOSRTRIPOQ-UHFFFAOYSA-N 290.363 3.326 0 50 CGAA CNCCn1cc(-c2cccc(-c3ccccc3C)c2)nn1 95382667 USDZJOCNRCIWHV-UHFFFAOYSA-N 292.386 3.140 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)c2ccc(F)cc2)C1 251228687 APFGZZXOBITWER-AULYBMBSSA-N 293.338 3.312 0 50 CGAA CCC(CC)NC(=O)c1ccccc1Br 455736 KFLDEPOJCCSZEY-UHFFFAOYSA-N 270.170 3.368 0 50 CGAA C[C@@H](N)c1ccc(OCC2CC2)c(OC(F)F)c1 585672454 WZGCMHWIJFBECE-MRVPVSSYSA-N 257.280 3.097 0 50 CGAA O=C1C(=O)N(CC2CCCCCC2)c2ccccc21 675008879 ACJSECVDTLBWQI-UHFFFAOYSA-N 257.333 3.186 0 50 CGAA COc1ccccc1/C=C/CN[C@H]1CCCC2(C1)N=N2 1875279594 HAUONSPHMZLGDV-DYLGSBMWSA-N 271.364 3.403 0 50 CGAA Cc1cc(N2CCC[C@@H](c3ccncc3)CC2)nc(C)n1 952991763 DXJJKISPTGBMNV-OAHLLOKOSA-N 282.391 3.263 0 50 CGAA CC(C)CNCc1c(F)cccc1Br 85476856 RZDDUPAGARNBIK-UHFFFAOYSA-N 260.150 3.334 0 50 CGAA in-vitro C[C@H](Cc1ccccc1)OC(=O)C1C[C@@H]2CC[C@H](C1)C2=O 170679039 JUXSNZXNUGIVIL-SLHHOWHOSA-N 286.371 3.166 0 50 CGAA CCC1(CNC(=O)c2ccncc2C(F)(F)F)CC1 170619343 ICSAXUIQDWIZDM-UHFFFAOYSA-N 272.270 3.020 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21 1704297321 MIPWTVZJTYCZLH-IXDOHACOSA-N 259.393 3.060 0 50 CGAA O=C(O)COc1ccc(-c2ccccc2O)cc1Cl 1875322986 QRPSBLURNILBMK-UHFFFAOYSA-N 278.691 3.176 0 50 CGAA CC1(C)C[C@H]1c1nnc2n1-c1ccccc1SC2 1775981528 LTZCLIKPOMDYFY-VIFPVBQESA-N 257.362 3.387 0 50 CGAA Cc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2c1 5234547 RETOXXDIYOOGAV-UHFFFAOYSA-N 289.400 3.323 0 50 CGAA COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C)o2)c1 13328848 HZPBRZWUPYZRNH-NSHDSACASA-N 289.331 3.096 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1 13329496 UKQASIKBAKNAIG-SNVBAGLBSA-N 288.347 3.181 0 50 CGAA Cc1ccccc1Oc1ncccc1CNCc1c[nH]cn1 15074045 SEKRJHXXGNYUKC-UHFFFAOYSA-N 294.358 3.195 0 50 CGAA COc1ccccc1NC(=O)N1C[C@@H](C)C[C@@H](C)C1 16551982 WTFGWSXZYWEVDQ-TXEJJXNPSA-N 262.353 3.205 0 50 CGAA CC1(C)CC(C)(C)OB(B2OC(C)(C)CC(C)(C)O2)O1 169747806 CZLUUPDJUFXXHF-UHFFFAOYSA-N 281.998 3.029 0 50 CGAA O=C(/C=C/C(=O)OCc1ccccc1)OCc1ccccc1 4411156 CPZVJYPXOWWFSW-VAWYXSNFSA-N 296.322 3.029 0 50 CGAA Cc1noc(C)c1C(=O)N1CC[C@@H]1c1ccc(F)cc1 618051222 MPQSAGUBEUTKKW-CYBMUJFWSA-N 274.295 3.018 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)[C@H]2CCCC2(C)C)on1 335851388 WRWVONYQCCZDHL-CHWSQXEVSA-N 276.380 3.473 0 50 CGAA COc1cccc(CS[C@@H](C)c2ncccn2)c1 585133141 WMTQJUSLMALAQK-NSHDSACASA-N 260.362 3.480 0 50 CGAA CC(C)c1ccoc1C(=O)N1CCOC[C@@H]1CC1CC1 906446760 AIVIEYJJIHRPMF-ZDUSSCGKSA-N 277.364 3.044 0 50 CGAA Cc1cc(CNC[C@@H](O)c2ccc(F)cn2)ccc1Cl 819230244 TVCSHUHRTQGGJL-OAHLLOKOSA-N 294.757 3.006 0 50 CGAA CCOC(=O)N1CCC(NC2CCCCCCC2)CC1 2498467 XVYMQCWXUDXAHK-UHFFFAOYSA-N 282.428 3.310 0 50 CGAA COC(=O)/C(=C\c1ccc(O)cc1)c1ccccc1 5037756 CYAMNTKETJKLCI-PTNGSMBKSA-N 254.285 3.106 0 50 CGAA O=C(NCCc1ccccc1)c1ccc(F)cc1Cl 6730779 GBROLQATYDNOQW-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA Cc1cc(C)nc(N[C@@H]2CCc3ccccc3C2)n1 55372070 CWMUEPOGWTXFGD-OAHLLOKOSA-N 253.349 3.063 0 50 CGAA Cc1ccc(CN2CCC(c3ccncc3)CC2)o1 72436395 KSLSMYNEBCCEKL-UHFFFAOYSA-N 256.349 3.363 0 50 CGAA O=C(NCCOc1ccc2ccccc2c1)c1cccnc1 2846069 OVWOZWXSQSYBIX-UHFFFAOYSA-N 292.338 3.044 0 50 CGAA OCCCc1nc2ccccc2n1C[C@H]1CC1(Cl)Cl 12360412 HJALHBGLTXXADK-SNVBAGLBSA-N 299.201 3.155 0 50 CGAA O=C(O)c1ccccc1SCCc1ccccn1 184681 ZFVOWWQMUZBUIG-UHFFFAOYSA-N 259.330 3.115 0 50 CGAA COc1cccc(NC(=O)c2ccc(Br)o2)c1 258751 ZBBUKBYFONNZIN-UHFFFAOYSA-N 296.120 3.303 0 50 CGAA O=c1c(Cl)c(Cl)cnn1-c1ccc(Cl)cc1 271989 NSDMHMDFFLRTAE-UHFFFAOYSA-N 275.522 3.193 0 50 CGAA CCCCOc1ccc(Br)cc1C=O 1791478 DRYBGKILXZPPQT-UHFFFAOYSA-N 257.127 3.441 0 50 CGAA in-vitro CCc1ccc(OCCn2c(CO)nc3ccccc32)cc1 1926859 JXBDNUJQVWUDOZ-UHFFFAOYSA-N 296.370 3.170 0 50 CGAA CN(C)c1ccc(C2=NN(C=O)[C@@H](c3ccccc3)C2)cc1 3880439 RDALNUTWYSRSDD-GOSISDBHSA-N 293.370 3.060 0 50 CGAA O[C@]12CCCC[C@@H]1[C@@H](c1ccccc1Cl)NCC2 4612902 XONMKCZCHUOWRT-YUELXQCFSA-N 265.784 3.296 0 50 CGAA Cc1oncc1C(=O)Nc1cccc(C(F)(F)F)c1 4667732 KBFQQKBZIFSAMY-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA in-vitro O=C(Cc1ccc(Cl)cc1)NC1CCCCC1 4685342 CVCRWJYFRCELTC-UHFFFAOYSA-N 251.757 3.331 0 50 CGAA Clc1ccc(OCCN2CCCC2)c(Cl)c1 4990032 YFMOKECXKNYEFE-UHFFFAOYSA-N 260.164 3.468 0 50 CGAA Cc1ccc(COc2ccc(CNc3ncn[nH]3)cc2)cc1 4999796 HACRFGNLKYZRBC-UHFFFAOYSA-N 294.358 3.304 0 50 CGAA CCc1cccc(C)c1NC(=O)c1ccn(CC)n1 6699586 VVIOULKXUKAPDP-UHFFFAOYSA-N 257.337 3.026 0 50 CGAA O=C(C[C@H]1Sc2ccccc2NC1=O)c1ccccc1 6889659 INIFPMQQFNSITC-OAHLLOKOSA-N 283.352 3.372 0 50 CGAA c1ccc(CCCc2noc([C@@H]3CCCO3)n2)cc1 113720604 ZHATVSBSNUHLFR-ZDUSSCGKSA-N 258.321 3.096 0 50 CGAA FC(F)(F)c1cccc(CN2CCCN3CCC[C@H]3C2)c1 247693983 YASUGNQSGOXDMS-HNNXBMFYSA-N 298.352 3.376 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1C1CCC(CC)CC1 23280885 LFFDNVDWDYHKCY-NRXISQOPSA-N 267.413 3.373 0 50 CGAA CCOc1ccc(-c2c[nH]c(C(C)(C)CN(C)C)n2)cc1 67713970 PCUYLTCZFNQSOH-UHFFFAOYSA-N 287.407 3.315 0 50 CGAA O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 103410531 AXEUOEWVRRCUHF-OBJOEFQTSA-N 263.768 3.187 0 50 CGAA C[C@@H](c1nc(C2CC2)no1)N1CCO[C@@H](c2ccccc2)C1 229242563 KDSXHZRVNMVCKF-SWLSCSKDSA-N 299.374 3.082 0 50 CGAA CC(C)COc1cccc(NC(=O)c2ccncc2)c1 14772685 VUHZWXPUGYMUMN-UHFFFAOYSA-N 270.332 3.369 0 50 CGAA CC(C)(C)OC(=O)/C=C/c1ccc(Cl)c(N)c1 219606790 CXUUGJXVXDEEKD-FNORWQNLSA-N 253.729 3.277 0 50 CGAA Cc1ccccc1[C@@H](CC(=O)O)N1Cc2ccccc2C1=O 5752957 RWQDEWMAEJQVCK-MRXNPFEDSA-N 295.338 3.167 0 50 CGAA Clc1cccc(CN2CCN(c3ccncc3)CC2)c1 77471909 HWNYDUNJXGBYMJ-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA Cn1c([C@H]2CCCN2Cc2ccccn2)nc2ccccc21 72161259 IQVGDRQWASWPMJ-QGZVFWFLSA-N 292.386 3.305 0 50 CGAA CN(C)C/C=C/C(=O)N1C[C@H]2CCCC[C@]21c1ccccc1 370735601 WIIVRSFUVDHAEX-JWIPOZPYSA-N 298.430 3.032 0 50 CGAA c1ccc2c(c1)CC[C@@H](c1nn3c(C4CC4)nnc3s1)C2 71748397 UAQFYVNTPRYJSM-CYBMUJFWSA-N 296.399 3.336 0 50 CGAA Brc1ccc(C2=CSC3=NCCN23)cc1 37858639 PVPFCMJKVBCGES-UHFFFAOYSA-N 281.178 3.166 0 50 CGAA CCc1cc(-c2nccn2C2Cc3ccccc3C2)n[nH]1 71763114 IXZJAFYSZHWNEE-UHFFFAOYSA-N 278.359 3.176 0 50 CGAA CCOC(=O)c1cc(C(C)(C)C)nn1-c1ccccc1 40457257 FCAZBVSMQZUCQB-UHFFFAOYSA-N 272.348 3.347 0 50 CGAA C[C@H]1CCCCN1C(=O)Nc1ccc(Cl)cn1 243560132 OLMJBWGJUJOSJB-VIFPVBQESA-N 253.733 3.141 0 50 CGAA CSc1nc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)cs1 223876127 DOCXYFPRAWARGN-MNOVXSKESA-N 294.445 3.293 0 50 CGAA Cc1nc(NCc2ccco2)sc1C(=O)NCC(C)C 44918991 IYRDGZJVCHWDJS-UHFFFAOYSA-N 293.392 3.042 0 50 CGAA COc1cccc(-c2cc(N3CCCCC3)ncn2)c1F 426597203 JLTWKLCSOLIAQG-UHFFFAOYSA-N 287.338 3.282 0 50 CGAA CCCCOc1ccc(C)cc1-c1nc2c([nH]1)CCNC2 95353137 HGGWRAKSXVMVMU-UHFFFAOYSA-N 285.391 3.210 0 50 CGAA O=C(CCCc1ccc(Cl)cc1)N[C@H]1CC[C@H](O)CC1 244633701 GICCOFPBHWDMFE-SHTZXODSSA-N 295.810 3.082 0 50 CGAA CCN1CCCC[C@@H]1CNc1nnc(C)c2ccccc12 823113170 DNNQRFJBGZOPCL-CQSZACIVSA-N 284.407 3.225 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1c2ccccc2NC1(C)C 584879959 OWWISFDDGPTDSR-LBPRGKRZSA-N 262.353 3.457 0 50 CGAA Cc1ccc([C@H]2NC(=O)c3ccc(F)cc3N2)c(F)c1 877849241 SGNZGKGCXAMLAC-CQSZACIVSA-N 274.270 3.127 0 50 CGAA Cc1cc(N2CCC[C@@H]2c2cc(C)on2)c2c(C)noc2n1 1875286080 FKZXBBWKKKEXMC-CYBMUJFWSA-N 298.346 3.478 0 50 CGAA CCC[C@@H](C(=O)Nc1cccc(C)n1)n1cccc1 952963551 UQRFTPHDZVCYHE-ZDUSSCGKSA-N 257.337 3.171 0 50 CGAA O=C(O)[C@@H]1CC[C@@H](C(F)(F)F)C[C@@H]1C(F)(F)F 1772716007 IASYFCHPKQWENF-PBXRRBTRSA-N 264.165 3.228 0 50 CGAA C[C@H](NCc1ccccc1)[C@H]1COc2ccccc21 169159183 YKFPAHJGPZRWQF-XJKSGUPXSA-N 253.345 3.341 0 50 CGAA CC(C)N1Cc2cccc(NC(=O)CC(F)(F)F)c2C1 170592835 MXFFCBUZOOOCIO-UHFFFAOYSA-N 286.297 3.302 0 50 CGAA C[C@@H]1CCSCCN1C(=O)Nc1ccc(Cl)cn1 191497769 RTAVPKBVAZPKKU-SECBINFHSA-N 285.800 3.094 0 50 CGAA C[C@H](Cc1ccc(NC(=O)C[C@@H]2C=CCC2)cc1)C(=O)O 191419263 QWTDMLCCABISOW-CHWSQXEVSA-N 287.359 3.245 0 50 CGAA O[C@@H](c1nc(Cc2ccccc2Cl)no1)C1CCC1 585133613 NIXIOFDCNGSMNU-CYBMUJFWSA-N 278.739 3.147 0 50 CGAA CN(C)C/C=C/C(O)(c1ccccc1)c1ccccc1 309651 NIUAGZPKSVQRLN-NTEUORMPSA-N 267.372 3.040 0 50 CGAA Cc1ccccc1OCCNC(=O)/C=C/c1ccccc1 3073490 AMHQJKXHDCAEKT-VAWYXSNFSA-N 281.355 3.203 0 50 CGAA O=C(c1ccc(CN2CCCC2)cc1)N1CCCCCC1 13679447 MXIRMJBJPCFGHU-UHFFFAOYSA-N 286.419 3.299 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Oc2cccc(Cl)c2)no1 16580088 QEVQCQMWUNXVOA-UHFFFAOYSA-N 294.738 3.433 0 50 CGAA COc1cccc2c1OC[C@H](NCc1ccc(C)s1)C2 19227415 YXAVYEWAEZYGKJ-CYBMUJFWSA-N 289.400 3.158 0 50 CGAA FC1(F)CCCN(c2ccnc(Br)c2)C1 169725568 YZCITHBFAWDNOB-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA Cc1cnccc1N1CCCN([C@H]2CCC(C)(C)C2)CC1 1857669987 ILKOPGGKUNAUKL-INIZCTEOSA-N 287.451 3.481 0 50 CGAA C[C@@H](c1nc(-c2cc[nH]c3nccc2-3)no1)C1CC1 351156811 PODKXNOASQDPSQ-MRVPVSSYSA-N 254.293 3.078 0 50 CGAA CN(C)C(=O)NCc1cnc(-c2ccc(Cl)cc2)s1 253415808 CAUOQROEGSQXKW-UHFFFAOYSA-N 295.795 3.235 0 50 CGAA OC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2 27910809 VUUAKOZGGDHCRP-UHFFFAOYSA-N 293.410 3.408 0 50 CGAA in-vitro COc1ccc(C(=O)Cc2ccc(F)cc2)c(OC)c1 459115 NSBCGQUOAFEDPE-UHFFFAOYSA-N 274.291 3.268 0 50 CGAA c1ccc(OCCN2CCC[C@H]2c2ccco2)cc1 116295852 IXUNQNHMPCXQMC-HNNXBMFYSA-N 257.333 3.496 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccc(F)cc1 227222654 WFSMPNNJDKSOHS-QEJZJMRPSA-N 277.339 3.043 0 50 CGAA CC(C)=C[C@@H]1[C@H](C(=O)NCCOc2ccccc2)C1(C)C 4717881 WXXUMYXATSQYMX-HZPDHXFCSA-N 287.403 3.420 0 50 CGAA O=C1CCc2cc(-c3cccc(O)c3F)cc3c2N1CCC3 2325776370 FKXADKCFWZZCLK-UHFFFAOYSA-N 297.329 3.424 0 50 CGAA Fc1ccc(OCCCSCc2cc[nH]n2)cc1 902283438 DYFUPEODNWQWJB-UHFFFAOYSA-N 266.341 3.251 0 50 CGAA COc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1 63853 HRBQZEOACVFOBH-UHFFFAOYSA-N 291.376 3.097 0 50 CGAA Cc1ccc(OCc2nc(-c3cccnc3)no2)cc1C 279413 BYGAGUQECNVSNW-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA COc1ccc(OC(=O)COc2ccc(Cl)cc2)cc1 362607 KRTZHKQTFXIRFH-UHFFFAOYSA-N 292.718 3.333 0 50 CGAA COc1ccc2occ(C(=O)c3ccc(N)cc3)c2c1 446108 KQPULNJLZBFNAQ-UHFFFAOYSA-N 267.284 3.255 0 50 CGAA Cc1cc(OCC(=O)N2CCC(C)CC2)ccc1Cl 455454 ARXVUFHKNFAWIB-UHFFFAOYSA-N 281.783 3.286 0 50 CGAA Cc1nc(NC(=O)c2cccc(-c3ccc(F)cc3)c2)no1 2356147542 BEDMYJJTVBEGGD-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA Cc1ccc(OCCn2c(N)nc3ccccc32)cc1 2575413 VDNQVSXTNUGNHF-UHFFFAOYSA-N 267.332 3.006 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(N)ccc1Br 2599338 TXGJDADLVDVRCQ-UHFFFAOYSA-N 287.157 3.378 0 50 CGAA CC[C@@H](C)NCCOc1ccc(Br)cc1 2822494 QOQZDQLSJNCRDV-SNVBAGLBSA-N 272.186 3.216 0 50 CGAA CCCCC(=O)Nc1ncc(Br)s1 2872846 HOCBGJXGIXFATC-UHFFFAOYSA-N 263.160 3.034 0 50 CGAA Cc1cc(C)cc(OCCOCCN2CCC(C)CC2)c1 2957631 SYXWDDLPGDHFCP-UHFFFAOYSA-N 291.435 3.431 0 50 CGAA O[C@]12CCCC[C@@H]1[C@H](c1cccc(Cl)c1)NCC2 4731373 XYHROWNMYDANFB-ILXRZTDVSA-N 265.784 3.296 0 50 CGAA CC[C@@H](Oc1ccc(Cl)cc1)C(=O)N(CC)CC 6743861 QUCCQKYTERRODJ-CYBMUJFWSA-N 269.772 3.366 0 50 CGAA CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101788533 XAWFFEGTAJKUAT-CORIIIEPSA-N 287.359 3.238 0 50 CGAA CC1(C)CN(C(=O)c2ccco2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 225655603 QCYRHPWGWHNREE-IGCXYCKISA-N 289.375 3.089 0 50 CGAA O[C@@H](c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 101354686 GUVADVVPSJFACH-MSOLQXFVSA-N 267.372 3.242 0 50 CGAA C[C@H](CN/C=C1\C(=O)Nc2ccccc21)c1ccccc1 100091798 FTFRTQYXNWRHPK-OPCAMPFDSA-N 278.355 3.373 0 50 CGAA NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 2736133 BJMJCZNXRNHSHD-UHFFFAOYSA-N 286.114 3.264 0 50 CGAA C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 391 RJMIEHBSYVWVIN-NSHDSACASA-N 281.311 3.035 0 50 CGAA biogenic,world CCn1cc(C(=O)Nc2cccc(Cl)c2Cl)cn1 1002090 LGTUIEDHYVELMO-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA CCCc1cc(CN(C)C2CC(C)(C)NC(C)(C)C2)n[nH]1 67871516 XRROHKFJMYXHNB-UHFFFAOYSA-N 292.471 3.103 0 50 CGAA O=C(NCCCOC1CCCC1)[C@@H]1CCc2ccccc21 215464303 KYKBRFUNXMFHKD-QGZVFWFLSA-N 287.403 3.182 0 50 CGAA C[C@@H](NC(=O)c1ccncc1)c1nc(C(C)(C)C)cs1 330664590 YWROXPUTWBMGKG-SNVBAGLBSA-N 289.404 3.327 0 50 CGAA Cc1nc(C)c(C(=O)OC[C@H]2CCOc3ccccc32)o1 155496523 AXHQOBUIDHJRAC-GFCCVEGCSA-N 287.315 3.015 0 50 CGAA c1ccc(CN2CCC[C@H](c3ccccn3)C2)cc1 38351764 RNZXCSZUVOWBTC-INIZCTEOSA-N 252.361 3.461 0 50 CGAA CC(C)n1cc(C(=O)NCc2ccc(Cl)s2)cn1 77358634 HKKXASVCBABVPQ-UHFFFAOYSA-N 283.784 3.109 0 50 CGAA CC(C)c1ccccc1N(C)C(=O)[C@H]1CO[C@@H](C)C1 334491416 FVEBGLBMDJNCEP-QWHCGFSZSA-N 261.365 3.198 0 50 CGAA Cc1ccc(C)c(-c2nccn2CCSc2ncn[nH]2)c1 71745601 PHTJBYFZZMKWJV-UHFFFAOYSA-N 299.403 3.077 0 50 CGAA CCOC(=O)Cc1ccc(OCCc2ccccc2)cc1 71772449 TVMFBTMPYCWLPU-UHFFFAOYSA-N 284.355 3.414 0 50 CGAA CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1 285898245 RUBBWSGQNTWCLL-UHFFFAOYSA-N 286.379 3.238 0 50 CGAA C[C@H](Cc1cccnc1)n1cnc2c(Cl)cccc2c1=O 43027754 ZMNRLYQMPSAJQF-LLVKDONJSA-N 299.761 3.249 0 50 CGAA CSCc1ccc(N2CCC([C@@H](C)N(C)C)CC2)nc1 82139044 HFVMDLLGICYBBV-CYBMUJFWSA-N 293.480 3.111 0 50 CGAA Cc1cc(C(=O)N2CC[C@H](CO)C[C@@H]2C)c(C)cc1Cl 291792976 BHSDQFHUHNNQAW-STQMWFEESA-N 295.810 3.190 0 50 CGAA C=CC(=O)Nc1cc(NC(=O)C(C)(C)C2CC2)ccc1F 291909369 KWIDLFWSZINUAN-UHFFFAOYSA-N 290.338 3.325 0 50 CGAA Cc1cnc(-n2cnnc2)c(-c2cccc3cccnc23)c1 426405808 VIDVOGCVTMTNLY-UHFFFAOYSA-N 287.326 3.186 0 50 CGAA CN1C(=O)CCc2cc(Br)cc(Cl)c21 95743505 DOZMVZVHNXPXHC-UHFFFAOYSA-N 274.545 3.012 0 50 CGAA O=C(Nc1cccc(O)c1F)OCc1ccccc1 261494323 UZFLJFOVUHJIDY-UHFFFAOYSA-N 261.252 3.280 0 50 CGAA O=C(O)Cc1ccc(OC(F)F)c(Cl)c1Cl 263624691 SRAGBPMAQHXTCE-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA CC[C@@H]1CCCCN1Cc1n[nH]c(Cc2cccs2)n1 822718142 YCWNVTSFOXRTJJ-GFCCVEGCSA-N 290.436 3.222 0 50 CGAA CC(C)c1ccccc1[C@H](C)Nc1cc(C(N)=O)ccn1 1875310170 GTRCBSXVZCMUMP-LBPRGKRZSA-N 283.375 3.477 0 50 CGAA C[C@@H](C[S@@](C)=O)Nc1ccnc2cc(Cl)ccc12 168073780 LENFRVWOIHVZDD-YYSFKGJASA-N 282.796 3.067 0 50 CGAA Nc1cccc(-c2cccc(C(=O)N3CCCC3)c2)c1 85476813 POEPLCFHMAEHPS-UHFFFAOYSA-N 266.344 3.172 0 50 CGAA in-vitro CCS(=O)(=O)c1ccccc1N[C@H]1CC[C@H](SC)C1 170604483 PZYGZCFGKDCLCI-RYUDHWBXSA-N 299.461 3.176 0 50 CGAA Cc1ccc([C@@H]2OCCC[C@H]2NCc2nccs2)cc1 673629402 BJVDYQAUPWZZBX-ZBFHGGJFSA-N 288.416 3.461 0 50 CGAA C[C@H](CC(=O)N1CCC[C@H]2C[C@H]21)Cc1cccc(F)c1 585082267 UYRDATBQDNWHDS-DUVNUKRYSA-N 275.367 3.405 0 50 CGAA O=C(O)[C@H](c1ccccc1)N1CC[C@H](Cc2ccccc2)C1 573498440 FHLUNGVEQYPHEM-AEFFLSMTSA-N 295.382 3.377 0 50 CGAA CC(=O)c1c(C)nc(C)nc1SCc1cscn1 904155650 KAXUNERNGGHSGW-UHFFFAOYSA-N 279.390 3.045 0 50 CGAA COc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1 274836 NNVIPOIEUGUKKS-DHDCSXOGSA-N 297.285 3.179 0 50 CGAA CCOC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F 34564247 RNOJREZLCGQMPX-UHFFFAOYSA-N 284.237 3.068 0 50 CGAA in-vitro O=C1NC(=O)/C(=C\c2ccc(Cl)cc2Cl)S1 1009530 XUOVOGTZQNQWFV-FPYGCLRLSA-N 274.128 3.317 0 50 CGAA Cc1cccc(CC[C@H](C)N[C@H]2CCCC[C@H]2O)c1 251183403 IWYSFAUPRWCAGI-BHYGNILZSA-N 261.409 3.209 0 50 CGAA Cn1c(CSCc2ccc(F)cc2)n[nH]c1=S 5982169 QFKVPCAKZRUEGO-UHFFFAOYSA-N 269.370 3.050 0 50 CGAA CCc1nc(-c2ccccc2O)n(-c2ccccc2)n1 13126395 HHPYFSKDDVZFBC-UHFFFAOYSA-N 265.316 3.202 0 50 CGAA CCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2C)sc(C)c1CC 13327618 QBAIJCLABUFRMV-KWQFWETISA-N 295.404 3.390 0 50 CGAA Cc1ccccc1CS(=O)(=O)NC1CCCCCC1 16579158 CRFLWFWKUSWJQW-UHFFFAOYSA-N 281.421 3.137 0 50 CGAA CCOc1cc(CN2CCCC[C@H]2C)ccc1OC 16663062 RTDCZUIPGZOYRU-CYBMUJFWSA-N 263.381 3.468 0 50 CGAA CCCn1ncc(N[C@@H](C)C2CCOCC2)c1C1CC1 449414772 MESLGXLDOYAMGP-LBPRGKRZSA-N 277.412 3.398 0 50 CGAA O=c1[nH]c(Cc2ccccc2)nc2sc3c(c12)CCCC3 18136381 ANLGJVFTRXEQLT-UHFFFAOYSA-N 296.395 3.454 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](c2ccc(N)cc2)C1 26896297 SWUANUQBXJNXGP-ZDUSSCGKSA-N 276.380 3.383 0 50 CGAA in-vitro Cc1noc(C)c1CNC(=O)C[C@@H]1CCCc2ccccc21 264546663 NPXFZAOCLZMHMU-HNNXBMFYSA-N 298.386 3.418 0 50 CGAA COCCCNC(=O)c1ccccc1-c1ccccc1 2845373 WZQYLCABWJDWRZ-UHFFFAOYSA-N 269.344 3.120 0 50 CGAA Clc1ccc(CNCC[C@@H]2CCOC2)c2ncccc12 230165657 ZLUJLVMFUJVXQG-GFCCVEGCSA-N 290.794 3.404 0 50 CGAA COCCn1cc(N[C@H](CCC(C)C)C2CC2)cn1 388913932 PBYHYIKPMJPHNS-OAHLLOKOSA-N 265.401 3.156 0 50 CGAA COc1cc(-c2cc(C)c(OC)c(C)c2)c(=N)[nH]c1C 2100477938 LQEPMNALQKOQOJ-UHFFFAOYSA-N 272.348 3.104 0 50 CGAA Fc1ccc([C@@H](Cn2ccnc2)NC[C@H]2C=CCC2)cc1 2325761537 RBVBDEUVHHRTQH-WMLDXEAASA-N 285.366 3.319 0 50 CGAA Cc1coc(C(C)C)c1C(=O)N[C@@H]1C[C@H](C)O[C@H]1C 2325814776 COMFMEGPZRGTFD-SDDRHHMPSA-N 265.353 3.007 0 50 CGAA CC(=O)Cc1ccccc1OC(=O)c1ccccc1 283838 ZPYQBFFPEKGBPQ-UHFFFAOYSA-N 254.285 3.037 0 50 CGAA Fc1ccc(-c2nnc3sc(-c4cccnc4)nn23)cc1 383159 YUJSMCFVKVQLAL-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA O=C(COc1ccccc1)NCCc1ccc(Cl)cc1 406711 GXQNVWBIQFQQOC-UHFFFAOYSA-N 289.762 3.078 0 50 CGAA O=C(Nc1cccc(F)c1)C(Cl)(Cl)Cl 450060 DGRVSJFBMYYVPQ-UHFFFAOYSA-N 256.491 3.134 0 50 CGAA O=S(=O)(Nc1ccccn1)c1ccc2ccccc2c1 1514507 BUIGBHVEPAARAU-UHFFFAOYSA-N 284.340 3.036 0 50 CGAA CCCCN(CCCC)C(=O)[C@H]1CC=CC[C@@H]1C(=O)O 2948192 KRKZCYPTRWNCDV-KBPBESRZSA-N 281.396 3.082 0 50 CGAA CC[C@@H](C)c1ccccc1OCCOCCN(C)C 4913942 BEERUAVVDSFUEP-CQSZACIVSA-N 265.397 3.157 0 50 CGAA COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1 6700745 PQJBXLCGVWTBGF-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA Cc1ccccc1-c1noc(-c2ccccc2N)n1 8701872 SJNVNBNUHLANPW-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2c(C)nc3ccccn23)no1 216299148 KCURFIYVDKALQT-HNNXBMFYSA-N 296.374 3.276 0 50 CGAA CSCCCNC(=O)c1cc(Cl)c(N)c(Cl)c1 119176315 RJQQSHQERCZEII-UHFFFAOYSA-N 293.219 3.059 0 50 CGAA c1cc(-c2nccn2Cc2ccco2)cc(-n2cccn2)c1 67840332 AYJQWHFZYGPKSN-UHFFFAOYSA-N 290.326 3.377 0 50 CGAA CCC(=O)c1c(Nc2ccc(OC)cc2)cc(C)oc1=O 1430456 MTPJGHLILMODHX-UHFFFAOYSA-N 287.315 3.293 0 50 CGAA CCc1nsc(N(CCN2CCCCCC2)C(C)C)n1 253418889 CZAPJANNKUBBOC-UHFFFAOYSA-N 296.484 3.191 0 50 CGAA CCOc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1 2800662 XFMYFGUXGNOVAC-UHFFFAOYSA-N 290.392 3.234 0 50 CGAA COc1ccc(-n2ncc(-c3ccc(F)cc3)c2N)cc1 215852317 WLOAOBJJEPYTIP-UHFFFAOYSA-N 283.306 3.269 0 50 CGAA C[C@H]1CCOCCN1C(=O)Nc1nc(C2CCC2)cs1 367018259 WIQMPHCOIMOQAE-JTQLQIEISA-N 295.408 3.053 0 50 CGAA COc1ccccc1OC1CCN(c2ccncc2)CC1 77287563 LAMBODZECAOIAP-UHFFFAOYSA-N 284.359 3.138 0 50 CGAA O=Cc1ccc(OCc2ccccc2)c(Br)n1 39961323 HFYZXABRKXSZPG-UHFFFAOYSA-N 292.132 3.236 0 50 CGAA Cc1cc(C2CCC2)nc(NCc2nccn2C(C)C)n1 71615088 IRWGWEXTXYEOLA-UHFFFAOYSA-N 285.395 3.442 0 50 CGAA O=c1c2sccc2ncn1Cc1ccc2ncccc2c1 32597983 GUSFSRITIPPTHD-UHFFFAOYSA-N 293.351 3.055 0 50 CGAA CN(C)CC(=O)Nc1ccccc1-c1c(F)cccc1F 334148140 XSNAOPJWKXKGHC-UHFFFAOYSA-N 290.313 3.132 0 50 CGAA CNC(=O)c1cccc(Cn2ccnc2-c2ccsc2)c1 77459979 MGGWCRJUGXFOTR-UHFFFAOYSA-N 297.383 3.020 0 50 CGAA C[C@H]1CN([C@@H]2C=CCCC2)CCN1[C@@H]1C=CCCC1 229689239 WMMCZZMVJCNODN-GVDBMIGSSA-N 260.425 3.210 0 50 CGAA COc1ccc(Cn2cc(-c3nccn3C(C)C)cn2)cc1 426548668 YRGZZFUNGDHXQN-UHFFFAOYSA-N 296.374 3.384 0 50 CGAA CSc1ccccc1-c1ccc(NC2CC2)nn1 97572269 XDBCEWLBZKKNTR-UHFFFAOYSA-N 257.362 3.440 0 50 CGAA Cc1c(CN[C@H](C)c2cccc(C3CC3)c2)cnn1C 294750220 LXRIGIOIYCTMNT-GFCCVEGCSA-N 269.392 3.457 0 50 CGAA O=C(c1ccc[nH]1)N1CCC(Cc2ccc(F)cc2)CC1 91518707 UQHDPSIHGPJQRU-UHFFFAOYSA-N 286.350 3.249 0 50 CGAA Cc1ncc(C(=O)N[C@H]2CCCc3cc(F)ccc32)c(C)n1 182321261 HVSCOYRZQXSEGA-INIZCTEOSA-N 299.349 3.040 0 50 CGAA CC(C)Cc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96180248 MHDSFGQWOATERZ-AWEZNQCLSA-N 272.348 3.439 0 50 CGAA COC(=O)[C@@]12[C@@H]3c4ccccc4[C@@H]1c1ccccc1[C@@H]32 257358192 SCXNASRRNKGVJA-AUENWKNYSA-N 262.308 3.186 0 50 CGAA CC[C@@H](C)Cc1nc(CSC)n(-c2ccncc2)n1 670462303 NJRKKZWCWJTGEV-LLVKDONJSA-N 276.409 3.114 0 50 CGAA Cc1cc(CN2CCOc3ccc(Cl)cc3C2)on1 670456145 BFDDGXNMWLHBPW-UHFFFAOYSA-N 278.739 3.031 0 50 CGAA CCOc1ccc(-c2nc(C3C[C@@H]4CC[C@H](C3)N4)no2)cc1 871791722 HUWHVQWQPNYBQD-AGUYFDCRSA-N 299.374 3.133 0 50 CGAA Cc1cc(C)cc([C@@H]2CCC[C@@H]2N[C@@H]2C[C@]3(C(=O)O)C[C@H]23)c1 1875396859 GMSQFVBFWLMOJR-HTBDUDNFSA-N 299.414 3.392 0 50 CGAA COC1(c2noc(/C(C)=C/c3ccco3)n2)CCC1 655997744 KDNGGAYMYMTHER-MDZDMXLPSA-N 260.293 3.249 0 50 CGAA CCSc1nccnc1-c1nc(CC2CCCC2)no1 581949571 KRMKUXYYAXPUFW-UHFFFAOYSA-N 290.392 3.371 0 50 CGAA C[C@@H]1CC(=O)C[C@H](C2CC2)N1C(=O)c1ccoc1C1CC1 585125568 XIQLMWKKGAHNKA-MEBBXXQBSA-N 287.359 3.129 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cccc(C)c3)C[C@@H]21 1704340122 OFQJRIPWVNJQML-FGTMMUONSA-N 273.420 3.368 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccccc2F)c(C)c1 12977296 UZEJPPOIEQKJKA-UHFFFAOYSA-N 287.290 3.173 0 50 CGAA Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccco2)cc1 15836374 VHPYWJNFFZXPBA-AWEZNQCLSA-N 291.372 3.114 0 50 CGAA CCCCC(=O)Nc1ccc(OC)c2ncccc12 15840677 XNXNJAUZSWCLIP-UHFFFAOYSA-N 258.321 3.372 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2)c2cccnc12 15840718 QIWJRPIDNRJXJT-UHFFFAOYSA-N 292.338 3.425 0 50 CGAA CN(Cc1cccc(O)n1)[C@@H]1CCc2c(F)cccc21 1646330333 OSMDBUGZIBCCQS-OAHLLOKOSA-N 272.323 3.046 0 50 CGAA CCC[C@@H](NCc1cc(C)nc(N(C)C)n1)c1ccccc1 252481850 CTWCNSGZSLXMFS-QGZVFWFLSA-N 298.434 3.482 0 50 CGAA Cc1ccc(-c2nc(CNC(=O)OC3CCC3)co2)cc1 497084564 QQUSFNWDBBUSFG-UHFFFAOYSA-N 286.331 3.429 0 50 CGAA CCCNC(=O)c1cccc(OCc2ccccc2)c1 7668492 GEYFTVIJQIPXLJ-UHFFFAOYSA-N 269.344 3.405 0 50 CGAA C[C@H]1C[C@@H](C)CN(CCC(=O)Nc2ccccc2F)C1 176643 SZRQXUGRQPIDLF-BETUJISGSA-N 278.371 3.132 0 50 CGAA Cc1cc(Cl)ccc1C(=O)NCC(C)(C)CCCO 221762538 WMSMLJYWRRVXSI-UHFFFAOYSA-N 283.799 3.177 0 50 CGAA O=C(c1ccc(Cl)cc1)N1CCCC[C@H]1c1cn[nH]c1 113888642 WHXRTVYPOGBSQE-AWEZNQCLSA-N 289.766 3.431 0 50 CGAA CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 411257 MABQLDFDXZVZIV-UHFFFAOYSA-N 298.751 3.045 0 50 CGAA O=Cc1c(Br)cc(Cl)c(F)c1F 1857783270 QAKISWUJVAPBIS-UHFFFAOYSA-N 255.445 3.193 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1ccccc1Oc1ccccc1 30173 QBDUAOOWUUBCGP-HNNXBMFYSA-N 297.354 3.388 0 50 CGAA CN1CCC(NC2c3ccccc3-c3ccccc32)CC1 212777 QFNPEKMJMDGYJW-UHFFFAOYSA-N 278.399 3.440 0 50 CGAA O=C(Nc1cccnc1)c1ccc(Br)cc1 383457 WBGOUSGRVAAACL-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C 452377 KAIHCWSEKNEATL-UHFFFAOYSA-N 258.195 3.129 0 50 CGAA COc1ccc(-c2nc3cccc(C)c3c(=O)o2)cc1 469395 DZBWEJGXIWJSEK-UHFFFAOYSA-N 267.284 3.172 0 50 CGAA Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1 577719 RWIBVTNKTVPUKH-UHFFFAOYSA-N 295.382 3.267 0 50 CGAA CCCCCc1nnc(NC(=O)c2ccccc2O)s1 2898019 GCYGSDGHPGZRPS-UHFFFAOYSA-N 291.376 3.229 0 50 CGAA CCCCNCCOCCOc1cccc(CC)c1 3000589 WHYIYAXIVDZLLQ-UHFFFAOYSA-N 265.397 3.034 0 50 CGAA C[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)[C@@H](c2ccccc2)CO1 246867020 UIFHZRRQZHQWCI-DJIMGWMZSA-N 285.387 3.331 0 50 CGAA C[C@@H](COc1ccccc1)NCc1n[nH]c2c1CCCCC2 67695667 OZGJMHTYFHKSKE-AWEZNQCLSA-N 299.418 3.236 0 50 CGAA Cc1c([C@@H]2CC(=O)Nc3n[nH]cc32)sc2ccccc12 65394037 QNKNDVZIDWVIMB-SNVBAGLBSA-N 283.356 3.407 0 50 CGAA CCc1cc(C(=O)Nc2ccccc2SC)no1 20191993 AIOJEZNWTBDRIR-UHFFFAOYSA-N 262.334 3.211 0 50 CGAA CC(C)O[P@]1(=O)CC[P@@](=O)(OC(C)C)C1 22016526 SVWXELWBAYJRJS-HUUCEWRRSA-N 254.203 3.364 0 50 CGAA Cc1nc(C(F)(F)F)nc(-c2ccccc2CO)c1C 67833829 LRMOPBSREUXVCL-UHFFFAOYSA-N 282.265 3.272 0 50 CGAA Cc1cncc(CNc2ncnc3c(F)cccc23)c1 252485748 HCUIFRFLEIEHNZ-UHFFFAOYSA-N 268.295 3.084 0 50 CGAA CCOc1ccc(-c2c[nH]c(-c3cnc(CC)nc3)n2)cc1 65434517 FEMLQTJRTOZIJZ-UHFFFAOYSA-N 294.358 3.495 0 50 CGAA CCn1nc(C)c(Nc2ccnc(C(C)C)n2)c1C 172775518 BPFHTDHXQKYNHW-UHFFFAOYSA-N 259.357 3.177 0 50 CGAA O=C(NCc1ccccc1)c1ccc(-c2cccnc2)o1 32603601 HWQLKXTUTMIKHS-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA COc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1 1391857 ZQJRFPWZOPTSQM-UHFFFAOYSA-N 281.359 3.292 0 50 CGAA c1ccc(CCN[C@@H]2CC[C@H]3SCCS[C@H]23)cc1 328592702 BJGIUIJVYKIXKU-RBSFLKMASA-N 279.474 3.198 0 50 CGAA CCOc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O 3346429 OBNUCCXLLRXLAD-UHFFFAOYSA-N 298.367 3.447 0 50 CGAA C[C@H]1C[C@H]2[C@@H](O)[C@H](C)C[C@H]2[C@@H]1OCc1ccccc1 71786754 ODWOPXOPGGTAMU-QQEBABPVSA-N 260.377 3.245 0 50 CGAA Cc1cc(C(=O)N2C[C@@H](C)Oc3ncccc32)sc1C 158380719 MZSPSSFYCLJLRV-SNVBAGLBSA-N 288.372 3.188 0 50 CGAA CC[C@@]1(C)CCCN(C(=O)CCc2cncs2)C1 341168195 LUBHYHFFKUBSDU-AWEZNQCLSA-N 266.410 3.114 0 50 CGAA CCc1cncc(C(=O)N2CC3(CCC3)[C@H]2C2CC2)c1 291052347 HAVBVVKPTDVIFK-OAHLLOKOSA-N 270.376 3.049 0 50 CGAA Cc1cc(C)c2[nH]c(C(=O)N[C@@H]3C[C@@H]4OCC[C@@H]43)c(C)c2c1 223214844 AVWVKUFRLFSGAT-YUELXQCFSA-N 298.386 3.000 0 50 CGAA CCC(=O)Nc1ccc(C)c(NC(=O)c2cc[nH]c2C)c1 426156453 JAEYNEDPNOXHHW-UHFFFAOYSA-N 285.347 3.232 0 50 CGAA Cc1ccc(-c2cccc(C(=O)N3CCCC[C@@H]3CN)c2)o1 97568945 XIOMFXAESLGZGO-MRXNPFEDSA-N 298.386 3.208 0 50 CGAA COCC1(NC(=O)C[C@H]2CCc3ccccc32)CCCC1 91519232 FSIKLJPZDNAOSX-OAHLLOKOSA-N 287.403 3.182 0 50 CGAA c1cc2c(cc1-c1nc([C@@H]3CCOC3)no1)CCCC2 96131924 DXRKRNIOEBJHLX-CQSZACIVSA-N 270.332 3.119 0 50 CGAA O=C(O)[C@@]1(CC2CC2)CCCN(Cc2cccs2)C1 91997126 RPIXXEPALPEJRD-OAHLLOKOSA-N 279.405 3.215 0 50 CGAA CC(C)c1cc(CN(C)C(=O)c2ccncc2Cl)no1 299760661 WKNQWJYSZZCLRO-UHFFFAOYSA-N 293.754 3.119 0 50 CGAA CN(C)C(=O)c1cncc(-c2ccc3c(c2)OCC3(C)C)c1 629755380 MNZOTGSKOUVGSU-UHFFFAOYSA-N 296.370 3.120 0 50 CGAA CCCCn1nc(C)nc1COc1ccc(C)cc1 822888658 CKBZIURHJWEJTJ-UHFFFAOYSA-N 259.353 3.274 0 50 CGAA CC[C@H](c1ncnn1Cc1ccccc1C)N(C)CC 670448130 XYESJTXKJTVSOC-OAHLLOKOSA-N 272.396 3.038 0 50 CGAA CC(C)(C)c1ncc(C(=O)NC(C)(C)c2nccs2)o1 1875283505 UYRBJYVIUDVJKK-UHFFFAOYSA-N 293.392 3.094 0 50 CGAA Cc1cc2nccnc2cc1-c1ccc(CO)cc1 1875315617 BFLIFLAVTKPFDK-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA CC[C@@H](N[C@@H]1Cc2ccccc2[C@H]1N)c1ncccc1C 1775962881 RXRXELMCRJQXJH-BRWVUGGUSA-N 281.403 3.055 0 50 CGAA CCOC(=O)c1cnc(Cl)c(Br)c1Cl 40564656 ODTKOAIVGLPTNA-UHFFFAOYSA-N 298.951 3.328 0 50 CGAA in-vitro C[C@@H]1C[C@@H](C(=O)Nc2nc3ccsc3s2)CCO1 272043772 YLIRBUIYDHIXAA-SFYZADRCSA-N 282.390 3.111 0 50 CGAA Cc1ccc2oc(NCc3nnc(C(C)C)n3C)nc2c1 680061458 ZRJPTOASQNUNOB-UHFFFAOYSA-N 285.351 3.000 0 50 CGAA O[C@H]1CCN(CC2CCC(c3ccccc3)CC2)C1 189003544 APOVWEACPIXHQQ-PREGVCBESA-N 259.393 3.027 0 50 CGAA CO[C@H]1CCCN(Cc2ccc3nc(C)ccc3c2)C1 189717341 YFIYUYZDWMNGDO-INIZCTEOSA-N 270.376 3.154 0 50 CGAA COc1cccc(Cl)c1CNC(=O)c1occc1C 191883690 COLYARKVYWQAEP-UHFFFAOYSA-N 279.723 3.180 0 50 CGAA COc1ncc(CN2CCC[C@@H](C(C)(C)C)CC2)cn1 1506409322 WGKIPWMNCGYYSZ-CQSZACIVSA-N 277.412 3.133 0 50 CGAA CC(C)C(NC(=O)/C=C/c1ccc2c(c1)OCO2)C(C)C 448999 AWCJIMHZWMQNDQ-SOFGYWHQSA-N 289.375 3.225 0 50 CGAA C[C@@H](Nc1nnc(C(C)(C)N)o1)c1ccc(Cl)cc1 1704314923 YGYSBVJJJRMUDV-MRVPVSSYSA-N 280.759 3.090 0 50 CGAA O=C(/C=C/c1cccs1)NCc1ccc(F)cc1 474985 IEDOSNUIBODNNV-BQYQJAHWSA-N 261.321 3.217 0 50 CGAA CCOC(=O)C(=O)Nc1c(CC)cccc1[C@H](C)CC 5667674 YEWRTINPPXWUHZ-LLVKDONJSA-N 277.364 3.264 0 50 CGAA Cc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)c(C)c1 11847293 YTVBIIWCZUTCRJ-BRWVUGGUSA-N 291.435 3.306 0 50 CGAA CC(=O)Nc1ccc(-c2noc(-c3ccsc3)n2)cc1 241466127 NUZXHEMROSDXCI-UHFFFAOYSA-N 285.328 3.424 0 50 CGAA NC(=O)c1cccc(NC(=O)Nc2ccccc2Cl)c1 586698305 UYHIZIUEWMRNGY-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA Cc1noc(C)c1CNC(=O)N[C@@H]1C[C@H]1C1CCCCC1 266563971 PCHBZDRVGWPDAP-DZGCQCFKSA-N 291.395 3.059 0 50 CGAA O=C(O)c1cccc(-c2ccc3c(c2)CC[C@H]3O)c1 844203508 DQRAAAOEBMBSCW-OAHLLOKOSA-N 254.285 3.031 0 50 CGAA Cc1noc(Cc2ccc(NCc3nc(C)c(C)o3)cc2)n1 901453999 ZVUVSIBBDIESGX-UHFFFAOYSA-N 298.346 3.186 0 50 CGAA O=C(O)CC1CCC(Nc2cccc3c2CCO3)CC1 901469494 LRUQTKFJGBZTFB-UHFFFAOYSA-N 275.348 3.067 0 50 CGAA CCN(CCN1CCCC1)C[C@H](C)c1ccccc1 952982542 YDJASSFUOQTYME-INIZCTEOSA-N 260.425 3.208 0 50 CGAA CC1(C)C(=O)N(c2cccc(Cl)c2)C(=O)C1(C)C 1428821 VYEDRJMCBPMOSK-UHFFFAOYSA-N 265.740 3.266 0 50 CGAA C[C@H](O)c1ccc(-c2cc(N)cc3c2OCCCO3)cc1 2325773094 SCTYNCONFFFJNX-NSHDSACASA-N 285.343 3.150 0 50 CGAA CC(C)=C(F)Cn1nc(C)c([C@@H]2CCCC(=O)N2)c1C 2325807023 UYFXQYOUXLOSMM-ZDUSSCGKSA-N 279.359 3.105 0 50 CGAA CCOC(=O)N1CCN(C[C@H](C)CCC=C(C)C)CC1 218862 NRTJRAAWQHTWKR-OAHLLOKOSA-N 282.428 3.143 0 50 CGAA CC(=O)Nc1cccc(C(=O)c2ccc(C)c(C)c2)c1 237446 YATXVNWEMWNUIU-UHFFFAOYSA-N 267.328 3.493 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(F)cc2)c(OC)c1 399798 DVVLWTBNWPSTDM-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA O=C(NC(=S)c1ccccc1)Nc1ccc(F)cc1 613240 ZCHJLYSFMKRNJF-UHFFFAOYSA-N 274.320 3.323 0 50 CGAA CC(C)(C)c1ccc([C@H](O)Cc2ccncn2)cc1 1494973 PENPEXKNMMNVKA-OAHLLOKOSA-N 256.349 3.050 0 50 CGAA CCCCc1ccc(NS(=O)(=O)CC(C)C)cc1 3876582 MKTSFAYPKFXRAG-UHFFFAOYSA-N 269.410 3.427 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)NNc1ccncc1 3878912 RJMCUHAIURAVCV-UHFFFAOYSA-N 285.391 3.131 0 50 CGAA CN(C)CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 4031240 VAKMKOXCESUTKU-UHFFFAOYSA-N 292.467 3.051 0 50 CGAA Cc1cc(=O)oc2c(C)c(OC(=O)c3ccco3)ccc12 4807789 ZAFJHPAMYGFKKI-UHFFFAOYSA-N 284.267 3.222 0 50 CGAA O=C(O)CCCCCCC(=O)CCCCCC(=O)O 4822898 MWOSPJVAPDFGTI-UHFFFAOYSA-N 272.341 3.016 0 50 CGAA O=C(Cc1ccc2c(c1)CCCC2)Nc1nccs1 4826351 JANBJPUJXSAPAO-UHFFFAOYSA-N 272.373 3.203 0 50 CGAA COc1ccc([C@@H]2O[C@H]2C(=O)O)cc1Oc1ccccc1 4831034 TZIYJBGYEOQLPT-LSDHHAIUSA-N 286.283 3.012 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccoc2C)cc1 6728782 PEXXKTAIQKNBHG-SNVBAGLBSA-N 259.305 3.088 0 50 CGAA O=C(O)C1CCN(c2ccccc2C(F)(F)F)CC1 51691881 UPJFFWPEGVHDKQ-UHFFFAOYSA-N 273.254 3.006 0 50 CGAA O=C(Cc1cc2ccccc2o1)c1ccc(O)cc1O 407254 BSEPKUCEKATJSD-UHFFFAOYSA-N 268.268 3.269 0 50 CGAA biogenic CCCC[C@]1(C(=O)O)CC(C)=C(C)C[C@H]1C(=O)O 5009705 MUJBLAUONXKVPM-FZMZJTMJSA-N 254.326 3.079 0 50 CGAA Cc1ccc(-c2ccnc3nc(-c4ccco4)nn23)cc1 71385117 KKGDTKUBYHFAFY-UHFFFAOYSA-N 276.299 3.360 0 50 CGAA c1ccc(-c2nc(-c3nc(-c4ccccn4)no3)co2)cc1 128193167 IHYCPEBCAKPZSZ-UHFFFAOYSA-N 290.282 3.454 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1C[C@@H]2CCCC[C@@H]21 853809580 RBLASUHZTFVKCS-ONGXEEELSA-N 265.744 3.141 0 50 CGAA COc1cccc([C@H](O)CNC[C@@H](C)c2ccccc2)c1 131166554 ZMMNFJLYRZATHY-RDTXWAMCSA-N 285.387 3.122 0 50 CGAA Cc1ccc(Cl)c(-c2nc([C@@H]3CCOC3)no2)c1 96137954 XTXMVDKSNVIRNJ-SECBINFHSA-N 264.712 3.202 0 50 CGAA Cc1[nH]c2c(CN3C[C@@H]4CC[C@H](C3)N(C)C4)cccc2c1C 91325608 ZDQLFDFIGUASRS-NVXWUHKLSA-N 297.446 3.311 0 50 CGAA CCCCSCc1cc(-c2ncnn2C)oc1C 91656254 VKBOTYQGZLYSGR-UHFFFAOYSA-N 265.382 3.417 0 50 CGAA Cc1n[nH]cc1CN(C)Cc1cc(C2CCCCC2)no1 244875123 XMZLPORCGOJQKA-UHFFFAOYSA-N 288.395 3.386 0 50 CGAA Cc1cc(NC(=O)[C@@H]2CC23CCC3)ccc1N1CCCC1=O 827701507 DPBZQFCLCLLRLE-AWEZNQCLSA-N 298.386 3.251 0 50 CGAA C[C@@H](NC(=O)c1ccc(Cl)cn1)C1=CCCCC1 825562270 OWGKWKIIEHNBIK-SNVBAGLBSA-N 264.756 3.354 0 50 CGAA O=C(OCc1ccccc1)N1C[C@@H]1Cc1ccccc1 584906699 QPCNEIYNSIZFAY-ATNAJCNCSA-N 267.328 3.250 0 50 CGAA FC(F)(F)c1cnccc1N1CC[C@H](c2ccccn2)C1 865755461 WMDRCEGTVJXCAB-NSHDSACASA-N 293.292 3.489 0 50 CGAA Fc1cc(OC[C@@H]2C[N@@]2CC2CC2)cc(-c2cccnc2)c1 1875381385 SSUUYIYFNSOERV-LAUBAEHRSA-N 298.361 3.361 0 50 CGAA O=C(O)c1cc(Br)ccc1C(F)(F)F 36533263 SWSCMXZZHFRZLX-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro Cc1ccccc1[C@@H]1C[C@H](C)N(c2nc(C(=O)O)co2)C1 565836867 VJBYXGBAHNNDDT-NWDGAFQWSA-N 286.331 3.064 0 50 CGAA c1ccn(CCCN2CCC[C@@H](CN3CCCCC3)C2)c1 1529174904 YDUUBILOXIZWTJ-SFHVURJKSA-N 289.467 3.076 0 50 CGAA COc1ccc(Oc2cccc3cnccc23)cn1 1800409644 JASCCPQQXFNIHF-UHFFFAOYSA-N 252.273 3.431 0 50 CGAA O=C(C1=CCCC1)N1CCC[C@@H](Nc2cccc(F)c2)C1 11843371 FRUBVJZPZJDBCX-MRXNPFEDSA-N 288.366 3.339 0 50 CGAA CCCN1CCC(Nc2ccc3c(c2)CCC3)CC1 182382 ITIVPYOXXVZJAF-UHFFFAOYSA-N 258.409 3.462 0 50 CGAA Cc1ccc([C@@H](NC(=O)Nc2ccnn2C)C2CC2)cc1 253432122 VZOCKDNRCDVEME-OAHLLOKOSA-N 284.363 3.001 0 50 CGAA C[C@@H](c1cccnc1)N1CCC(CN)(c2ccccc2)CC1 903793784 UMWZAUFOGZGRQW-INIZCTEOSA-N 295.430 3.135 0 50 CGAA CCOC(=O)[C@H]1CCCN(Cc2ccc(SC)cc2)C1 236919 BAPJBXNYFMRBNC-AWEZNQCLSA-N 293.432 3.184 0 50 CGAA COc1ccc(NC(=O)Nc2ccccc2)c(OC)c1 433634 FXQYKCBIWJZXDG-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA O=C(Nc1cccc(F)c1)Nc1ccccc1C(=O)O 4795693 IARYNIDODMTYSE-UHFFFAOYSA-N 274.251 3.168 0 50 CGAA O=C(Nc1ccccc1)c1ccc(-n2cccn2)cc1 4857791 FJOGUNITFIWCLQ-UHFFFAOYSA-N 263.300 3.125 0 50 CGAA CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1 6700348 IOCXPRYYDBDUIC-KBPBESRZSA-N 260.381 3.416 0 50 CGAA O=C(CCc1ccccc1)Nc1ccc(Cl)cn1 36048 VSYJPUBVIDGDSA-UHFFFAOYSA-N 260.724 3.306 0 50 CGAA CC(C)=CCC[C@@H](C)N=c1ccnc(N2CCCCC2)[nH]1 2325817566 BHVOBEADXZLDKU-OAHLLOKOSA-N 288.439 3.436 0 50 CGAA CC[C@H](C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1 2325849917 FLCOXTLLAFSSMZ-NSHDSACASA-N 293.729 3.401 0 50 CGAA C[C@@]1(O)N(Cc2ccccc2)C(=O)OC12CCCCC2 49332 IUGBOSBIXHIIKB-HNNXBMFYSA-N 275.348 3.050 0 50 CGAA CCOc1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1 68007 NWTAHCQIXWHOLZ-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA Cc1ccc(C(=O)CSc2nnc(C)s2)cc1 129089 YXGYNGCSMXDCCY-UHFFFAOYSA-N 264.375 3.130 0 50 CGAA CC1(C)C(=O)O[C@@H](c2ccc(F)cc2)C(C)(C)C1=O 225139 JDXZIUAUPVXXDC-NSHDSACASA-N 264.296 3.045 0 50 CGAA Cc1cccc(NC(=O)NCc2ccccn2)c1C 396630 QCKZXYPHIMYLIG-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(C)=O)ccc12 452968 RVULFKDTPWTNLS-LBPRGKRZSA-N 288.343 3.410 0 50 CGAA CC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2)cc1 616124 CBRQBACWFZYJST-UHFFFAOYSA-N 287.290 3.141 0 50 CGAA CCc1c(C(=O)Nc2nccs2)csc1C 1053388 ZZCPBYWWNCEYCB-UHFFFAOYSA-N 252.364 3.328 0 50 CGAA COc1cccc(OCCCCN2CCCCC2)c1 2497151 BGYPSITVHCCBRD-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA COc1ccc(Br)cc1CNCc1ccco1 2554108 XQTZXAQKGSIUOG-UHFFFAOYSA-N 296.164 3.341 0 50 CGAA NC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 4006186 IMRHKRHFMUGVSF-UHFFFAOYSA-N 253.305 3.019 0 50 CGAA Cc1ccc(SCC(=O)n2nc(C)cc2C)cc1 4387834 KLFRHSQUQHBJLM-UHFFFAOYSA-N 260.362 3.241 0 50 CGAA CC1(C)CC(NC(=O)CCc2ccccc2)CC(C)(C)N1 4410401 DZHWKQCFHVYOAM-UHFFFAOYSA-N 288.435 3.045 0 50 CGAA CN(c1ccc(C(F)(F)F)cn1)[C@H]1CCSC1 225591100 JUMUWZUGYFXZET-VIFPVBQESA-N 262.300 3.042 0 50 CGAA CC(=O)c1cccc(NC(=O)C2[C@H]3CCCC[C@H]23)c1 108669277 JYFNLWJXZFHSHD-KBPBESRZSA-N 257.333 3.264 0 50 CGAA COc1ncc(CN2CCC(SC)CC2)cc1Cl 602923627 SXBWUEJGTBXSPE-UHFFFAOYSA-N 286.828 3.071 0 50 CGAA COc1cc(CNC(=O)c2ccccc2)ccc1OC(C)C 10542660 NVVLFOQQVBUZSI-UHFFFAOYSA-N 299.370 3.412 0 50 CGAA CCCC[C@H](O)CN1CCC(c2ccccc2)CC1 4105173 FVILKFPVOGFNJH-KRWDZBQOSA-N 261.409 3.417 0 50 CGAA CSC1(C(=O)N[C@H]2CC[C@H](c3ccc(F)cc3)C2)CC1 253419793 CVIVQMGQEWMUBJ-JSGCOSHPSA-N 293.407 3.474 0 50 CGAA Cc1ccc2c(c1)C(=O)C[C@H](c1ccccc1)S2(=O)=O 71772151 MYGKXAGYKMXMSB-MRXNPFEDSA-N 286.352 3.096 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)no1 155165839 NTGKISKTVTUOTL-QWHCGFSZSA-N 276.380 3.497 0 50 CGAA O=C(NCC1=CCCCC1)c1ccc(Cn2ccnc2)cc1 72446840 ADUQQLWQMSTMAE-UHFFFAOYSA-N 295.386 3.162 0 50 CGAA CC1=C(C)C[C@@H](S(=O)(=O)c2ccccc2)CC1 39247177 LXZILNWNROCVCM-AWEZNQCLSA-N 250.363 3.349 0 50 CGAA Cc1ccc2c(c1)CN(C(=O)[C@H]1CC13CC3)C(C)(C)C2 335030182 POMRROMSMHATNC-OAHLLOKOSA-N 269.388 3.458 0 50 CGAA Cc1cccc([C@@H](NC(=O)c2cnns2)C(C)(C)C)c1 178068319 GIWYBRQNYJGLKV-CYBMUJFWSA-N 289.404 3.364 0 50 CGAA Cc1ncc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)cn1 426739588 CULAONGKNJUGRH-INIZCTEOSA-N 295.386 3.051 0 50 CGAA COCCOc1ccc(-c2cc(C3CC3)ncn2)cc1 426510567 CKGLTQTYKDVCHP-UHFFFAOYSA-N 270.332 3.046 0 50 CGAA CCC[C@@H](NCc1cc[nH]n1)c1ncccc1Cl 863982631 WXTHBKRSTRXZLP-GFCCVEGCSA-N 264.760 3.089 0 50 CGAA O[C@@H]1Cc2ccccc2[C@@H]1N[C@@H]1CCc2ccc(F)cc21 269129542 ZINRCRSLWJJRPH-KURKYZTESA-N 283.346 3.061 0 50 CGAA Fc1ccc(-n2ncnc2[C@@H]2CC23CCC3)c(F)c1 826574358 NWJULKCQJSBYMC-JTQLQIEISA-N 261.275 3.203 0 50 CGAA Cc1ccc(-c2cccc(CN3CCC[C@@H]3C(=O)O)c2)o1 828544532 LCDQYQCEUIRJSQ-OAHLLOKOSA-N 285.343 3.304 0 50 CGAA CC(C)c1cnc(NCCCC[C@@H]2CCCO2)nc1 822273298 HNIVCXQFVNFWPU-CQSZACIVSA-N 263.385 3.361 0 50 CGAA CCCCS(=O)(=O)c1cccc(Br)c1 71494875 RLIMMHFTKGAENL-UHFFFAOYSA-N 277.183 3.023 0 50 CGAA in-vitro O=C1COCc2ccc(-c3cncc4sccc34)cc2N1 1875354083 QJGFPIFHHBLLDY-UHFFFAOYSA-N 296.351 3.432 0 50 CGAA c1ccc(N2CC[C@@H](N3CCOc4ccccc4C3)C2)cc1 952979974 GSDUEXFNYXBLNQ-GOSISDBHSA-N 294.398 3.160 0 50 CGAA C[C@@H](NCc1nc(-c2ccccc2)no1)[C@H]1CC12CC2 888095926 FJKGOEOVPPVXSO-DGCLKSJQSA-N 269.348 3.015 0 50 CGAA CCOC(=O)CCCc1ccc(Br)cc1 39320216 KCLNIIVASYXCES-UHFFFAOYSA-N 271.154 3.335 0 50 CGAA in-vitro Clc1ccc(-c2csc([C@@H]3CCCO3)n2)nn1 408518920 KDOWMQJCFDWNJB-VIFPVBQESA-N 267.741 3.105 0 50 CGAA Cc1nccc(N(C)CCn2c(C)cc3ccccc32)n1 1529194566 ACSIFWTVYYWCHJ-UHFFFAOYSA-N 280.375 3.185 0 50 CGAA CC[C@@H](C)[C@H](C)C(=O)N1CCC(F)(C2CC2)CC1 929083335 FCUHZBOBTKUUQR-NEPJUHHUSA-N 255.377 3.409 0 50 CGAA C[C@H](CCc1ccco1)Nc1nc(-c2ccccn2)no1 1615586450 OECLRCGZSSZNKS-LLVKDONJSA-N 284.319 3.158 0 50 CGAA CSCc1nnc2sc(-c3ccc(C)cc3C)nn12 1772491447 UQEYBHGRTYQFGC-UHFFFAOYSA-N 290.417 3.333 0 50 CGAA O=C(C1CC1)N1CCC[C@H](CCc2ccccc2)C1 11814543 UFYQCQRQJQKJJJ-OAHLLOKOSA-N 257.377 3.268 0 50 CGAA CC(C)(C)c1ccc2[nH]cc(C(=O)C(=O)N3CCCC3)c2c1 200300940 JPOSOIITKVTEPZ-UHFFFAOYSA-N 298.386 3.271 0 50 CGAA Cc1ccc(F)c(-c2nccn2[C@@H]2CCN[C@H](C)C2)c1F 1857698322 LMDUAVPQAARQRG-VXGBXAGGSA-N 291.345 3.450 0 50 CGAA COc1cc2c(cc1OC)C1(CCCC1)CN[C@H]2C 197783 KCZUHRBFIBQTEV-NSHDSACASA-N 261.365 3.180 0 50 CGAA biogenic O=C(CCSc1ccccc1)NCc1ccccc1 443828 NQPKTUATBJALPG-UHFFFAOYSA-N 271.385 3.485 0 50 CGAA COc1ccc(OCCN[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 5013604 MPRONTYUTNVFNX-CKEIUWERSA-N 277.408 3.488 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCCCC2)cc1C 8499971 NPJNKNSECJRXSF-AWEZNQCLSA-N 261.365 3.083 0 50 CGAA COCC[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 97529025 ABWBFHNVLWKMIS-GFCCVEGCSA-N 269.335 3.213 0 50 CGAA Cc1cc(CC(=O)N=c2cc(C(C)(C)C)o[nH]2)c(C)s1 2325740044 SQQMVIJNIHEPOU-UHFFFAOYSA-N 292.404 3.254 0 50 CGAA Cc1cc(N2CC[C@@H](CSc3ccccc3)C2)cnn1 2325802167 NAZXEZXBRBLFPB-CQSZACIVSA-N 285.416 3.404 0 50 CGAA Cn1nc(-c2ccccc2)cc1-c1cccc2oc(=O)[nH]c12 2325854078 NJFOSTLFUHQCSK-UHFFFAOYSA-N 291.310 3.189 0 50 CGAA C=CC(=O)N(C)c1ccc(C(=O)Nc2ccccc2)cc1 2325889648 DZGRZGNLFHXHLK-UHFFFAOYSA-N 280.327 3.088 0 50 CGAA O=C(CSc1ccc(Cl)cc1)Nc1cccnc1 39283 BEVXQLAZHQKIOT-UHFFFAOYSA-N 278.764 3.466 0 50 CGAA CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 126606 GUCQCRCNURBVSP-UHFFFAOYSA-N 257.786 3.347 0 50 CGAA C[C@@H](O)c1nc2ccccc2n1Cc1ccccc1 239726 LKEHINZOIKHAIM-GFCCVEGCSA-N 252.317 3.138 0 50 CGAA S=C(NCCc1ccccc1)N1CCc2ccccc2C1 467434 UALKWIIVDGFZKO-UHFFFAOYSA-N 296.439 3.162 0 50 CGAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)NC1CCCCC1)CC2=O 472858 YAHQIULGINJPAD-SJORKVTESA-N 277.408 3.221 0 50 CGAA biogenic COC(=O)c1cccc(Cn2cc(C=O)c3ccccc32)c1 2886368 YVQRYJQOALAOBK-UHFFFAOYSA-N 293.322 3.289 0 50 CGAA COc1cc2c(cc1-c1ccc3c(O)nccc3c1)OCO2 2356167106 SGZLMXBKQWJLCE-UHFFFAOYSA-N 295.294 3.345 0 50 CGAA O=C(c1cc(F)cc(F)c1)c1ccc(F)c(F)c1 4290055 XRQPRYNFZZHNNN-UHFFFAOYSA-N 254.182 3.474 0 50 CGAA COc1ccc(C2=CC(=O)O[C@@](C)(c3ccccc3)O2)cc1 4320749 WUPCZDORAWJMRX-SFHVURJKSA-N 296.322 3.482 0 50 CGAA CCCCN(CCCC)CCCNC(=O)OCC 4577434 WSVWLLGZIDDRMO-UHFFFAOYSA-N 258.406 3.025 0 50 CGAA Cc1ccc([C@@H](C)NS(=O)(=O)c2ccccc2)cc1C 6730025 GGVMTHHLRKWNNU-CQSZACIVSA-N 289.400 3.343 0 50 CGAA COc1cccc(NC(=O)Nc2ccc(Cl)cn2)c1 6731538 FZTYGWYPXDGHKV-UHFFFAOYSA-N 277.711 3.388 0 50 CGAA CC[C@@H](NCc1nc2ncccc2o1)c1c(C)noc1C 225847594 HVASOFDTMDFXHG-LLVKDONJSA-N 286.335 3.069 0 50 CGAA Fc1cc(CN2CCCC2)ccc1Br 177666316 JGYGRKVXJFWVHX-UHFFFAOYSA-N 258.134 3.184 0 50 CGAA C[C@@H](Sc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101668384 XYJUEKGCWZFUHX-OSFYFWSMSA-N 275.417 3.472 0 50 CGAA COc1ccc(O)cc1-c1nc2c(cnn2C2CCCC2)[nH]1 20351806 TVEQRIYTNHMMIW-UHFFFAOYSA-N 298.346 3.256 0 50 CGAA O=C(NCc1c(F)cccc1Cl)N1CCC(F)(F)C1 345827376 SANHGJCLQBAGCT-UHFFFAOYSA-N 292.688 3.030 0 50 CGAA CCCN(CCO)Cc1ccc(OC)c2ccccc12 23281505 JQQWHFFFRFHBEZ-UHFFFAOYSA-N 273.376 3.053 0 50 CGAA COc1ccc(Cc2nncn2[C@@H](C)c2ccccc2)cc1 67605652 WUPVNHWTVWHCHO-AWEZNQCLSA-N 293.370 3.487 0 50 CGAA CCCN1CCC(NCc2ccc(Cl)cc2)CC1 757619 UCAXRWOOSCXNNS-UHFFFAOYSA-N 266.816 3.304 0 50 CGAA CCC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1 22462833 YKDGUUGTBIXWQD-UHFFFAOYSA-N 294.314 3.147 0 50 CGAA COC(=O)c1cnc(/C=C/c2cccs2)s1 354186831 ARISIGYBVXHAEA-SNAWJCMRSA-N 251.332 3.162 0 50 CGAA COc1cc(Br)c2oc(C(C)=O)cc2c1 153449 FHXKRWORVHLLEX-UHFFFAOYSA-N 269.094 3.407 0 50 CGAA Cn1ccc2c(-c3cccc(C(=O)NC4CC4)c3)ccnc21 72423248 VXIIQXCKRZOXCV-UHFFFAOYSA-N 291.354 3.133 0 50 CGAA Sc1nnc(-c2ccc(Cl)cc2)n1-c1cccnc1 6659179 VSJUDUFOECZRNJ-UHFFFAOYSA-N 288.763 3.271 0 50 CGAA Cc1cccc(C2CC(NCC[S@](=O)C(C)(C)C)C2)c1 154212038 LBQLTJCRUHIBMT-ALLBUHFWSA-N 293.476 3.378 0 50 CGAA Cn1cncc1CN1CC[C@H](c2cccc(Cl)c2)C1 215081258 OQCHNIMKCJZWOJ-ZDUSSCGKSA-N 275.783 3.063 0 50 CGAA CN1C(=O)COc2ccc(Cl)cc2[C@H]1c1ccccc1 71772264 FPHZCGWZQUZOJL-MRXNPFEDSA-N 287.746 3.280 0 50 CGAA CC[C@@H]1[C@H](C)[C@@H](C(=O)O)CC[C@@]1(O)c1ccc(OC)cc1 215984945 QOTFXNXXDUHPMM-HVDRQEDPSA-N 292.375 3.040 0 50 CGAA Fc1ccccc1[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 77337540 PWUAMXZHVRMERA-LLVKDONJSA-N 282.322 3.091 0 50 CGAA COCc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2[nH]1 44902835 LWVNHYCBSPDRJZ-UHFFFAOYSA-N 299.305 3.101 0 50 CGAA O=C(C[C@H]1CCc2ccccc21)N1CC(c2cccnc2)C1 91907130 UYCJPVKMADYOPF-OAHLLOKOSA-N 292.382 3.128 0 50 CGAA O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ccncc1 249229971 JEXYAKQOLRDIGN-TUUVXOQKSA-N 270.376 3.181 0 50 CGAA C[C@]1(C(=O)NC2(c3ccccc3Cl)CC2)CCCCO1 827654698 VCJHXMRGGLPIBI-OAHLLOKOSA-N 293.794 3.405 0 50 CGAA c1ccc(-c2csc(CCN[C@@H]3CCCOC3)n2)cc1 584897723 WBOKMFXZEXZHNL-CQSZACIVSA-N 288.416 3.121 0 50 CGAA C[C@@H](NC(=O)c1cccn1C1CC1)C1=CCCCC1 670445271 CZTOLVIDUSZPOE-GFCCVEGCSA-N 258.365 3.442 0 50 CGAA O=C(OC[C@H]1CC=CCC1)c1c[nH]c2ccccc2c1=O 1875253824 XXMKWTFCOQRTFV-LBPRGKRZSA-N 283.327 3.041 0 50 CGAA Cc1cc(CN(C)CC[C@H](C)N2CCCC2)oc1C 952869225 MRLHTNXRFFEZBI-AWEZNQCLSA-N 264.413 3.203 0 50 CGAA Cc1ccoc1C(=O)Nc1cccc(N2C(=O)CC[C@H]2C)c1 952969240 MVLBOZNQNVTQRU-GFCCVEGCSA-N 298.342 3.356 0 50 CGAA CCOc1cc(/C=C(\C)c2cccnn2)ccc1OC 888093475 VRILMCZKWFCYKZ-ZRDIBKRKSA-N 270.332 3.444 0 50 CGAA CCOC(=O)[C@H]1CCCCN1Cc1cc(C)ccc1C 16310210 YKKKPIHKIHQMFY-MRXNPFEDSA-N 275.392 3.221 0 50 CGAA Clc1nc(Cl)c2cc(Br)[nH]c2n1 59182572 QFWRTHITCIOTSI-UHFFFAOYSA-N 266.913 3.027 0 50 CGAA in-vitro Cc1ccc(C)c(NC(=O)CS[C@@H]2CCCOC2)c1 272440261 LAMWBKHTEYBMIB-CYBMUJFWSA-N 279.405 3.154 0 50 CGAA Cc1cnc(-c2noc(C[C@H]3CCc4ccccc43)n2)nc1 680760553 FOQYQOOPKBZXPO-CYBMUJFWSA-N 292.342 3.108 0 50 CGAA Cc1noc(C)c1-c1cccc(N2CCCCC2=O)c1 649440024 SIBZXKHGBCBBPQ-UHFFFAOYSA-N 270.332 3.475 0 50 CGAA Cc1ncc(CNC[C@@H](c2ccccc2)C2CC2)n1C 571061664 BPWYMWVGIVFPSU-KRWDZBQOSA-N 269.392 3.012 0 50 CGAA N[C@@H]1CCCCC[C@H]1Nc1cnn(-c2ccccc2F)c1 574748918 TXWYCFDPMUCXJP-HUUCEWRRSA-N 288.370 3.083 0 50 CGAA Cc1ccc2nc([C@H]3CCCN3CCC3(O)CCC3)[nH]c2c1 577266722 GJTMMOQOVYSWBZ-MRXNPFEDSA-N 299.418 3.313 0 50 CGAA CCCn1ncnc1-c1ccc2sc(C)nc2c1 1875250983 IIHBEBPEOKZCSB-UHFFFAOYSA-N 258.350 3.273 0 50 CGAA CN(Cc1ccon1)Cc1c(Cl)cncc1Cl 215325850 CRGPKPKGQMGRIE-UHFFFAOYSA-N 272.135 3.008 0 50 CGAA Ic1ccc(OC2CCCC2)nc1 12359600 BONBZQYFBLZLMP-UHFFFAOYSA-N 289.116 3.008 0 50 CGAA CC[C@H](C)c1ncncc1NC(=O)OC(C)(C)C 169725187 LLWCEIJADTYREV-VIFPVBQESA-N 251.330 3.337 0 50 CGAA c1ccc(COc2ccccc2-c2nnc[nH]2)cc1 158102957 UJEIALXGTKEQIJ-UHFFFAOYSA-N 251.289 3.051 0 50 CGAA CCOc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1 101015971 RFORNQXGROOKTO-OAHLLOKOSA-N 267.328 3.364 0 50 CGAA O=C(NCCc1ccc2[nH]ccc2c1)c1cc(Cl)ccn1 225675211 KXWPLYUWZOMYHX-UHFFFAOYSA-N 299.761 3.189 0 50 CGAA CC(C)Cc1ccccc1C(=O)Nc1cccc(C(N)=O)c1 252502413 UQBWDPSAXAFOGO-UHFFFAOYSA-N 296.370 3.236 0 50 CGAA Cc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1nccnc1C1CC1 906422380 PHIUOLBJAGLOPO-LSDHHAIUSA-N 293.370 3.405 0 50 CGAA O=C(N[C@H]1CCCC12CCCCC2)[C@H](O)c1ccccc1 855203042 HIWBDWMYWBKXIY-JKSUJKDBSA-N 287.403 3.339 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccccc2)cc1 295636 CPICQDAXAGSODF-GFCCVEGCSA-N 255.317 3.186 0 50 CGAA COc1ccc(CCNC(=S)NC2CCCCC2)cc1 452763 JLMUYKPCYQULGG-UHFFFAOYSA-N 292.448 3.035 0 50 CGAA COCCCNCCOc1cc(C)cc(C(C)C)c1 3003682 LMTOJDDVSZWAJP-UHFFFAOYSA-N 265.397 3.123 0 50 CGAA Oc1cc(-c2ccccc2)nn1-c1ccc(Cl)cn1 692804318 YHMXLLGOVUTHBM-UHFFFAOYSA-N 271.707 3.293 0 50 CGAA Cc1nc(-c2ccc(OC[C@H]3CCCN3)cc2)nc(C)c1C 2100545022 FMUOPNUGDZSRKH-MRXNPFEDSA-N 297.402 3.200 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 235761 DOPAQNXFOIXWPI-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA Cc1c(C(=O)Nc2cccnc2)oc2ccccc12 267365 GPWAZADUZZTNSY-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA Cc1cc(C)c(S(=O)(=O)NCc2ccccc2)cc1C 310492 JDVZUKTYZDDLQC-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1 1244559 JGQHFMIKRTUVNL-UHFFFAOYSA-N 269.329 3.302 0 50 CGAA Cc1ccc(C(=O)NCCOc2cc(C)cc(C)c2)cc1 1770376 RUURYZVLQIGHPQ-UHFFFAOYSA-N 283.371 3.421 0 50 CGAA CCOP(=O)(OCC)C1(O)C2CC3CC(C2)CC1C3 1786761 KZSJZNRBVQCKEF-UHFFFAOYSA-N 288.324 3.397 0 50 CGAA Cc1c(CN2CC[C@H](c3ccccc3)CCC2=O)cnn1C 2356161380 SPEBUBQXYADVPS-MRXNPFEDSA-N 297.402 3.025 0 50 CGAA CC(C)CO[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248329657 DRANDGZSHGCCKP-VMUDFCTBSA-N 281.440 3.379 0 50 CGAA COc1cc(Br)c(Cl)cc1S 36533079 CKAPQVCJLRVVTG-UHFFFAOYSA-N 253.548 3.400 0 50 CGAA COC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1 23583900 LFJJTHGQRVVGGN-UHFFFAOYSA-N 298.273 3.329 0 50 CGAA CC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 65493777 GNNMCRMTMCPQRP-CYBMUJFWSA-N 267.319 3.156 0 50 CGAA NC(=O)c1ccccc1-c1cccc(OC(F)(F)F)c1 65420098 RUHWHHJBAOGOSZ-UHFFFAOYSA-N 281.233 3.351 0 50 CGAA C[C@@H]1C[C@H]2CCCC[C@H]2N1CCCCCn1cncn1 252511472 HDFJBFKUDRGSLZ-BZUAXINKSA-N 276.428 3.101 0 50 CGAA O=C(Nc1ccncc1)c1cc(F)ccc1-n1cccc1 36357371 HTDIWTSBTPFPJQ-UHFFFAOYSA-N 281.290 3.264 0 50 CGAA O[C@@H]1CCCN(C2(c3ccccc3)CCCCC2)C1 32162344 REOJDWNPCWABRJ-MRXNPFEDSA-N 259.393 3.303 0 50 CGAA COc1cc(CN2CCCC[C@@H]2CCN(C)C)ccc1F 72427401 SPERMWRDDNCIPI-OAHLLOKOSA-N 294.414 3.141 0 50 CGAA O=C(Nc1ccccn1)N[C@H](Cc1ccccc1)C1CC1 124815130 WNFXIRPORZKPOU-OAHLLOKOSA-N 281.359 3.224 0 50 CGAA CCc1ccc(-c2nccn2CCCn2ccnc2)cc1 71315528 XGCKWVXAKCIWAB-UHFFFAOYSA-N 280.375 3.399 0 50 CGAA Cc1nc2c(OCc3nnc4n3CCCCC4)cccc2o1 283929046 FCOFCNMTZMVFDC-UHFFFAOYSA-N 298.346 3.033 0 50 CGAA O=C(CN1CC[C@H]2CCCC[C@H]2C1)Nc1cccc(F)c1 239328921 JVHNIHNMWCWAFX-KGLIPLIRSA-N 290.382 3.276 0 50 CGAA CC(C)Nc1ncccc1C(=O)NCc1ccc(Cl)o1 608350161 SGTGJPVROPXKDU-UHFFFAOYSA-N 293.754 3.078 0 50 CGAA N[C@@H]1CCCCN(Cc2cc(C3CCCCC3)no2)C1 82098950 WYBMXEIKIIXDCS-CQSZACIVSA-N 277.412 3.036 0 50 CGAA Cc1cc(Cl)cc(C)c1CN1CCCC[C@@H]1C(=O)O 263427204 QZDJLLTXKHYNGJ-CQSZACIVSA-N 281.783 3.396 0 50 CGAA COc1cc(C)cc(OC)c1-c1ncnc(C)c1C 426425436 NPJFNMQKJICMLU-UHFFFAOYSA-N 258.321 3.086 0 50 CGAA O=C(Nc1nccs1)c1csc(NC2CCCC2)n1 49545462 ZKLOFICKCIZZIZ-UHFFFAOYSA-N 294.405 3.206 0 50 CGAA Cc1nc(-c2oc(C)nc2C)n(C2CCCCC2)n1 96153949 PXIJOHKDAMHJRJ-UHFFFAOYSA-N 260.341 3.364 0 50 CGAA CCN1CCN([C@H](C)c2cccc(Br)c2)CC1 230555851 UTHZRPFDYLAKNL-GFCCVEGCSA-N 297.240 3.148 0 50 CGAA O=C(C[C@H]1CCc2ccccc21)NCCc1ccco1 91644328 WNXLYJJCTLUSQW-CQSZACIVSA-N 269.344 3.058 0 50 CGAA O=C(c1cc(Cl)c[nH]1)N(CC1CCC1)C[C@H]1CCCO1 97743273 SFAXPCBFONKMKP-CYBMUJFWSA-N 296.798 3.089 0 50 CGAA COC1=CN(F)[C@H](C(C)C)C=C1I 602985741 NETUOBYGVQEBIV-QMMMGPOBSA-N 297.111 3.018 0 50 CGAA Cc1cc(C)n(C[C@@H](C)NCCCOC2CCCCC2)n1 534666939 GWCPFPMPDDYAER-OAHLLOKOSA-N 293.455 3.217 0 50 CGAA CCCn1ncnc1[C@@H](C)NC1CCCCCC1 534642919 ORUZVISUMNNFGF-GFCCVEGCSA-N 250.390 3.062 0 50 CGAA COc1ccc2c(c1)O[C@@H](C)CN(Cc1cccc(C)n1)C2 299768468 JNZXGGBDMCFPKS-AWEZNQCLSA-N 298.386 3.182 0 50 CGAA CCc1nc(CC[C@@H]2CCCN3CCCC[C@H]23)n(CC)n1 823560496 UTPITTYWQVKDCV-LSDHHAIUSA-N 290.455 3.058 0 50 CGAA OC[C@@H]1CCC[C@@H]1N[C@@H]1CC2(CCC2)Oc2ccccc21 685939696 XSLQAIBXVGYWQJ-CWRNSKLLSA-N 287.403 3.184 0 50 CGAA C=CC(=O)N(Cc1c(C)nn(C)c1C)CC1(CC)CCC1 1875374437 QMCIFZVDTXGTIM-UHFFFAOYSA-N 289.423 3.132 0 50 CGAA C=CC(=O)N(Cc1cnsc1C)C[C@H]1CCC1(F)F 1875389044 ZPXAVNMBYHOPOF-LLVKDONJSA-N 286.347 3.011 0 50 CGAA Cc1nc2nccnc2cc1-c1ccc(-n2cccn2)cc1 1875346488 FQJCFZLCAFACSY-UHFFFAOYSA-N 287.326 3.186 0 50 CGAA Cc1ncc(CN[C@H](CC(C)(C)C)c2cccnc2)cn1 952969379 DYSQEWXYTVAVNB-MRXNPFEDSA-N 284.407 3.447 0 50 CGAA CCOc1ccc([C@H](CC)NCc2ncc(C)[nH]2)cc1 952966362 VPANDZXWCUAOGH-HNNXBMFYSA-N 273.380 3.358 0 50 CGAA COCc1nocc1C(=O)Nc1c(Cl)ccc(F)c1C 1436068408 PRQQJKFXMHKZJP-UHFFFAOYSA-N 298.701 3.174 0 50 CGAA O=C(OCc1ccccc1F)[C@H]1CCCN1C1CCCC1 170609449 CUHDTNVLUVLMKZ-MRXNPFEDSA-N 291.366 3.276 0 50 CGAA O=C(CO[C@@H]1CCOC1)Oc1ccccc1-c1ccccc1 170652283 VZYVCDXQAVZMLD-OAHLLOKOSA-N 298.338 3.065 0 50 CGAA CC1CCC(OC2CCN(C(=O)C(C)(C)F)CC2)CC1 408513732 JRJHDOBMBNERSZ-UHFFFAOYSA-N 285.403 3.321 0 50 CGAA CCn1ncnc1CN1CCC[C@@H]1c1cc(C)ccc1C 193397450 MLPZOIQZKJTSBS-MRXNPFEDSA-N 284.407 3.252 0 50 CGAA O=C(c1cccnc1Cl)N1CCC(F)(C2CC2)CC1 724808517 BQPJSTIVLXJSBE-UHFFFAOYSA-N 282.746 3.089 0 50 CGAA NC1(CNC(=O)c2ccccc2Cl)CCCCCC1 237841768 OHXWYBWAYLCFRT-UHFFFAOYSA-N 280.799 3.122 0 50 CGAA COc1ccc(/C=C/c2nc(C)ns2)c(OC)c1OC 1616042128 KGSFUXQGYRWXNY-SOFGYWHQSA-N 292.360 3.043 0 50 CGAA CC(C)=CCC/C(C)=C/CN1C[C@@H]2CCCN2C(=O)[C@H]1C 1772701276 DDTQWTDBXZMJEB-GUJBPHSMSA-N 290.451 3.374 0 50 CGAA CCCCc1nnc2sc(-c3ccc(F)cc3)nn12 11277917 VHPQEWHYYGQIIQ-UHFFFAOYSA-N 276.340 3.335 0 50 CGAA O=C1CCCCCCCCCC[C@@H]1C1OCCO1 5282844 IWOUJVASWZCMLJ-ZDUSSCGKSA-N 254.370 3.459 0 50 CGAA CC(C)c1ccccc1OC/C=C/CN1CCOCC1 12383124 OFYROEXTYDSUEO-AATRIKPKSA-N 275.392 3.077 0 50 CGAA CCn1c2ccccc2c2cc(CN3CCNCC3)ccc21 19781915 FTPUWWDCTLDCJQ-UHFFFAOYSA-N 293.414 3.220 0 50 CGAA Cc1ccc2cc(CN[C@@H](CCO)C(C)(C)C)ccc2n1 231076006 NAYOGJVHJOWUPR-KRWDZBQOSA-N 286.419 3.430 0 50 CGAA O=C(Nc1ccc2c(n1)CCCC2)c1cnn(C2CCC2)c1 828923820 MPZZLVSEDXZQTP-UHFFFAOYSA-N 296.374 3.134 0 50 CGAA C[C@H](CN(C)CCc1ccccn1)c1ccccc1 183107 JMUPJFPFAHYZEU-OAHLLOKOSA-N 254.377 3.360 0 50 CGAA C[C@H](CCc1ccccc1)NCC(C)(C)CN(C)C 2464102 ROVBRZAMOJHQBM-OAHLLOKOSA-N 262.441 3.185 0 50 CGAA C[C@@H](Nc1nc(C(F)(F)F)ns1)c1cccnc1 228773736 AMANCUISXZGHMY-ZCFIWIBFSA-N 274.271 3.125 0 50 CGAA CC(=O)c1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)cc1 4842803 GUJMBRIMFOMAJZ-KBPBESRZSA-N 275.392 3.246 0 50 CGAA CCc1nnc(NC(=O)c2ccc(F)cc2Cl)s1 6699235 HAFVERRBAFHYAD-UHFFFAOYSA-N 285.731 3.145 0 50 CGAA C[C@@H]1CC[C@@H](CS(=O)(=O)N[C@H](C)c2cccc(F)c2)C1 2325869189 BTCIRBCQQUYOPP-JHJVBQTASA-N 299.411 3.242 0 50 CGAA C[C@H]1CCCCN1C(=O)Cc1ccc(Cl)cc1 30697 VAIZHQQNZBVMDY-NSHDSACASA-N 251.757 3.284 0 50 CGAA O=C1C[C@](O)(C(F)(F)F)Oc2ccc3ccccc3c21 352507 FJLGHQIGIXVHEH-CYBMUJFWSA-N 282.217 3.056 0 50 CGAA COc1ccccc1NC(=O)NCc1ccccc1 396317 KVQQHIMOMAWUDV-UHFFFAOYSA-N 256.305 3.017 0 50 CGAA Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2 1056155 HOVCROQIMPRSPR-UHFFFAOYSA-N 256.305 3.032 0 50 CGAA COc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1OC 1378584 NHOJHFQIXMUBNC-UHFFFAOYSA-N 283.331 3.030 0 50 CGAA N=C1Cc2ccccc2-c2ccccc2[C@@H]1C(=O)O 2041753 WCJRABXEJFJYFY-HNNXBMFYSA-N 251.285 3.098 0 50 CGAA O=C(O)c1sccc1OCc1ccc(F)cc1 2555740 QTTBIVYSANTOKF-UHFFFAOYSA-N 252.266 3.164 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1F 2788780 JRHDFWPLWWDYPU-UHFFFAOYSA-N 272.304 3.187 0 50 CGAA COc1cccc(OCCCCNC2CCCC2)c1 2839446 HNSCGVUKCXHVFD-UHFFFAOYSA-N 263.381 3.386 0 50 CGAA Fc1cccc2ncc(-c3cnc4cnccn34)cc12 2356159886 UIZGIYKTINBGSF-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA CCc1c(O)nc(S[C@@H](C)CC)n([C@@H](C)CC)c1=O 3680905 ZNXMRWUEYRYFSC-UWVGGRQHSA-N 284.425 3.373 0 50 CGAA CCOC(=O)[C@H]1CCCCN1Cc1ccccc1OCC 4977477 PEUGPIVDRXMFGD-OAHLLOKOSA-N 291.391 3.003 0 50 CGAA O=c1oc2ccccc2c(O)c1Cc1ccccc1 6580932 AEIVRFFWQSJCAR-UHFFFAOYSA-N 252.269 3.089 0 50 CGAA biogenic,in-vivo O=c1[nH]c(Nc2nc3ccccc3s2)nc2c1CCCC2 6813982 OUZJVCKIJDGNKM-UHFFFAOYSA-N 298.371 3.002 0 50 CGAA O=C(Cc1ccccc1)Nc1noc2ccccc12 9667566 YQPBEJAZHNZNMN-UHFFFAOYSA-N 252.273 3.009 0 50 CGAA Cc1nc([C@@H]2CCCN2CCO[C@@H]2CCCC[C@H]2C)no1 248006127 DLPMDWXEUIUBRA-VHDGCEQUSA-N 293.411 3.110 0 50 CGAA CC(=O)c1ccc(NC(=O)c2cc(C(C)C)on2)cc1 20137730 QRBSVUJFAYJKFQ-UHFFFAOYSA-N 272.304 3.253 0 50 CGAA COC(=O)c1cccc(COc2ccc(F)cc2)c1 2537549 BQUNSBLQEHAJPN-UHFFFAOYSA-N 260.264 3.191 0 50 CGAA CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1 10338160 DVSFEXKIBXXQPM-UHFFFAOYSA-N 294.358 3.329 0 50 CGAA Cc1cccnc1C[C@H](C)N(C)Cc1ccccc1C(=O)O 67920313 VXOUXNLIRRJHCX-AWEZNQCLSA-N 298.386 3.151 0 50 CGAA Cc1nc(C(=O)N(C)Cc2cccc(Cl)c2)cs1 69320228 RUWITHHBQOJYTE-UHFFFAOYSA-N 280.780 3.377 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccccc2F)c(C)c1 7402772 QDXJCOIGKNHKPV-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA COC(=O)c1ccc2c(Br)cccc2c1 21299913 KNUWUXJWMBRWJM-UHFFFAOYSA-N 265.106 3.389 0 50 CGAA COCCCn1ccnc1-c1ccc(OC)c(C)c1C 67514903 VELJYKPWEOZNTA-UHFFFAOYSA-N 274.364 3.212 0 50 CGAA Nc1c(C(=O)NCc2ccoc2)sc2ccccc12 126639467 GWZKSZZTZADJSC-UHFFFAOYSA-N 272.329 3.007 0 50 CGAA C[C@@H]1CN=C(Nc2ccc(OC(F)(F)F)cc2)S1 89972 LDIRFUBYADQAMJ-SSDOTTSWSA-N 276.283 3.488 0 50 CGAA COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O 39303 YUFKWMXGTOJNRX-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro Cc1cc(C)cc(NC(=O)Cc2ccc(O)cc2)c1 168067 ZTSYSJBCQOANFS-UHFFFAOYSA-N 255.317 3.190 0 50 CGAA in-vitro O=C(O)[C@@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12 184607 GKBUBSSAMVENEJ-VXGBXAGGSA-N 269.300 3.018 0 50 CGAA biogenic CC(C)(C)Nc1nc(Cl)nc(NCc2ccccc2)n1 270878 FGSWOHQRNTZAFG-UHFFFAOYSA-N 291.786 3.348 0 50 CGAA biogenic CC(C)Cc1ccc(I)cc1 2386003 YLXHPJSTZKDDLN-UHFFFAOYSA-N 260.118 3.490 0 50 CGAA CC(C)Oc1cccc(CC(=O)N2CCC[C@H]2C2CC2)c1 363385089 UBEJUAXSWCLDGP-KRWDZBQOSA-N 287.403 3.417 0 50 CGAA O=C(c1ccc(O)cc1O)N1CCC(C2CCCC2)CC1 363364495 SLSTWWQRTFEQKQ-UHFFFAOYSA-N 289.375 3.140 0 50 CGAA Cc1cc(CNc2ccc(N3CCCC3=O)cn2)c(C)o1 123233865 OOSVBCQQOQEEEH-UHFFFAOYSA-N 285.347 3.030 0 50 CGAA C1CCC2(C1)CC[C@H](CN[C@H]1CCCC13CCOCC3)O2 335065596 NHLPSPGYDWUKGP-CVEARBPZSA-N 293.451 3.417 0 50 CGAA Cc1csc(C(=O)N2CCC[C@@H]2c2cccnc2)c1 335288205 QRQJMVYEXSEISR-CYBMUJFWSA-N 272.373 3.429 0 50 CGAA C[C@H](NC(=O)CCn1cccn1)c1ccc2c(c1)CCCC2 47668400 LUKPUMYLWQHLCJ-AWEZNQCLSA-N 297.402 3.029 0 50 CGAA Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c1 225389273 ZNHOKQIQRJCAQI-IHRRRGAJSA-N 256.349 3.329 0 50 CGAA CN(CCC[C@@H]1CCCO1)C(=O)c1ccc2cc[nH]c2c1 223644356 VYUODIGZEGMRCO-OAHLLOKOSA-N 286.375 3.199 0 50 CGAA CC1(C)CN(c2cc(CO)ccn2)C[C@H]1c1ccccc1 426537457 JBBXIMCLLUOXPC-INIZCTEOSA-N 282.387 3.204 0 50 CGAA CCCSC1=NC2(CCNCC2)N=C1c1ccccc1 232319261 UDVONASJIOWLOO-UHFFFAOYSA-N 287.432 3.111 0 50 CGAA CCCOC(=O)[C@H](c1ccccc1)N1CCCCC1 96026358 LBCDCBMJWMCPNG-HNNXBMFYSA-N 261.365 3.167 0 50 CGAA C[C@@]1(CO)Cc2ccccc2N1Cc1ccccc1 238856182 VFPUNKRCFITCMT-KRWDZBQOSA-N 253.345 3.000 0 50 CGAA CC[C@]1(CO)CCCN(C/C=C/c2ccc(OC)cc2)C1 91635899 WGRBGSXNXDQCGJ-JXTAAOLFSA-N 289.419 3.193 0 50 CGAA Cc1c(CN2C[C@H](c3ccccc3)C(C)(C)C2)cnn1C 355219725 ZBNHXNIDMQGJBX-QGZVFWFLSA-N 283.419 3.354 0 50 CGAA O=C(O)c1cc(Cl)cc(OC(F)F)c1Cl 263623559 INCFDJNHDMAUHA-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA O=C(NCCc1cccc(Cl)c1)c1cccs1 376350 RZBKSZLVZLQKTD-UHFFFAOYSA-N 265.765 3.374 0 50 CGAA O=C(NCCc1ccco1)Nc1cccc2c1CCC2 299758240 PZEVOXAWUVJUFT-UHFFFAOYSA-N 270.332 3.133 0 50 CGAA COc1ccc(NC(=O)[C@H](CC(C)C)n2cccc2)cn1 575443417 FAUCEACXTSIINX-AWEZNQCLSA-N 287.363 3.118 0 50 CGAA C[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)N(C=O)c1ccccc1)C21CC1 584904456 KENDNWOXFGYWMR-DTZQCDIJSA-N 281.355 3.024 0 50 CGAA C[C@@H](N[C@H](CC1CCC1)c1ccccc1)c1cn(C)nn1 585134626 COAVCXWSCNYYOI-CZUORRHYSA-N 284.407 3.397 0 50 CGAA Cc1nc(CN(C)Cc2cccc3cccnc23)n(C)c1C 670437262 SNKICRMVDRHSQD-UHFFFAOYSA-N 294.402 3.217 0 50 CGAA COc1ccccc1/C=C/CN[C@@H]1CCCC2(C1)N=N2 1875279595 HAUONSPHMZLGDV-HZRUHFOJSA-N 271.364 3.403 0 50 CGAA CCN(CC)CCN(C)Cc1ccccc1Br 19636614 DYLDMGCVDQUJMV-UHFFFAOYSA-N 299.256 3.223 0 50 CGAA Cc1cc(-c2nc([C@@H]3CCCc4ccccc43)no2)n[nH]1 273815097 XDJYGYJNVZWSSG-CYBMUJFWSA-N 280.331 3.236 0 50 CGAA CC1(C)CCN(c2ncc(C(F)(F)F)s2)C1 276731159 LMEAUJITVFFTJC-UHFFFAOYSA-N 250.289 3.398 0 50 CGAA CC[C@H]1CC[C@@H](C)N(C(=O)c2ccc3c(c2)CCO3)C1 585082346 GUZGVAHPVYOZEI-OLZOCXBDSA-N 273.376 3.272 0 50 CGAA COc1ccc(C)cc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 225151663 UQXWVQQWSWTKNJ-RWMBFGLXSA-N 259.349 3.378 0 50 CGAA CCn1c(C)nnc1CN[C@H]1CCC[C@H]1Cc1ccccc1 191887674 VGXFFTOLRVAGJN-IRXDYDNUSA-N 298.434 3.107 0 50 CGAA O=C(O)c1ccnc(-c2cnc3cc(F)ccc3c2)c1 1875246437 GVTZGHIZIQCQRO-UHFFFAOYSA-N 268.247 3.134 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1ccccc1F)C2 1704335225 LYEJILWTSBNVCX-NVXWUHKLSA-N 291.366 3.247 0 50 CGAA CC(C)(C)n1cc(C=Cc2ncc(Cl)s2)nn1 1857531797 KWQSEWLMAYNUCA-UHFFFAOYSA-N 268.773 3.313 0 50 CGAA CC(C)Nc1ccc(-n2ccnc2-c2cnsc2)cn1 1857692137 QCSKCQRBDHPMFO-UHFFFAOYSA-N 285.376 3.211 0 50 CGAA CCC1(O)CN(C(c2ccccc2)c2ccccc2)C1 113043608 OZVGFUVCECQOHG-UHFFFAOYSA-N 267.372 3.233 0 50 CGAA Cc1cc(C(=O)NC(C)(C)CC(=N)O)c(C)cc1Cl 331035170 AIHCIYQNJNCGBA-UHFFFAOYSA-N 282.771 3.391 0 50 CGAA C[C@@H](NC(=O)CC1(O)CCC1)c1cc2cc(F)ccc2o1 1615626503 ZJQYUZZNVSDYOM-SNVBAGLBSA-N 291.322 3.054 0 50 CGAA C[C@@H](N)c1ccc(-c2csc(CN)c2)cc1F 1263625901 BISOMPPMAVCQIT-MRVPVSSYSA-N 250.342 3.033 0 50 CGAA COC(=O)c1ccc(Br)c(C(F)(F)F)c1 34550886 DTVRLJMSCKUEEN-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro c1ccc2c(c1)SC[C@@H]2N[C@H]1CCN2CCC[C@H]2C1 250869448 YILNUZLPDPPEAS-YDHLFZDLSA-N 274.433 3.050 0 50 CGAA Cc1ccc(O[S@@](=O)Nc2cccc3nccnc23)cc1 5027533 AAYGWEIDFUXEOA-NRFANRHFSA-N 299.355 3.008 0 50 CGAA O=C(C1CC1)N1CCC[C@@H](CCc2ccccc2F)C1 12575403 UQJSMKFEGQRWEL-ZDUSSCGKSA-N 275.367 3.407 0 50 CGAA CC(C)c1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1 14558217 DZNOUYPDCBPNNI-UHFFFAOYSA-N 282.343 3.161 0 50 CGAA NC(=O)Cc1ccc(-c2cnc3cccc(F)c3c2)cc1 1875249411 QVGBYASUXZOIOS-UHFFFAOYSA-N 280.302 3.069 0 50 CGAA CCCC[C@H](CC)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 101387632 WLLGXSLBOPFWQV-SBJFKYEJSA-N 275.392 3.010 0 50 CGAA in-vitro COc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1 271849 FUMUQFGFJALFJP-UHFFFAOYSA-N 267.284 3.207 0 50 CGAA biogenic COc1ccc(CNCc2c[nH]c3ccccc23)cc1 4777599 YZBSGVFDKGPZHR-UHFFFAOYSA-N 266.344 3.466 0 50 CGAA Clc1ccc(C2=NOCC2)c(Br)c1 725326773 ULUONLUKMKCEHY-UHFFFAOYSA-N 260.518 3.227 0 50 CGAA Cc1ccccc1C1(CNC(=O)Nc2c(C)noc2C)CC1 264034969 IKVSYXDAVZJZDV-UHFFFAOYSA-N 299.374 3.453 0 50 CGAA CN1CCC(N(C)Cc2ccccc2C(F)(F)F)CC1 241257 RBKXSQDIZQPLCD-UHFFFAOYSA-N 286.341 3.231 0 50 CGAA CN(Cc1noc(C2CCC2)n1)Cc1ccc(Cl)o1 823709211 IHYDDBYFCPDNDS-UHFFFAOYSA-N 281.743 3.216 0 50 CGAA CCc1cc2c(Nc3ccncc3)ncnc2s1 126393 IKJJNVYDMQPDQJ-UHFFFAOYSA-N 256.334 3.392 0 50 CGAA COC(=O)[C@]1(C)CC[C@@H](C(=O)Nc2ccccc2)C1(C)C 191288 VMOPSYWCCOJXBB-GUYCJALGSA-N 289.375 3.241 0 50 CGAA COc1cccc(CN2CCC(N3CCCCC3)CC2)c1 243813 HJZOCZZRAZRASE-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA COc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 295244 WRPGXDXLQSWHIM-HZPDHXFCSA-N 267.328 3.437 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 397884 RTWTUKRXFFPXMB-WDEREUQCSA-N 295.766 3.478 0 50 CGAA Cc1cccc(OCC(=O)N[C@@H](C)c2ccccc2)c1 449266 FWZAGZUFFLPAJA-AWEZNQCLSA-N 269.344 3.251 0 50 CGAA CCCCC(=O)NC(=S)Nc1ccc(Cl)cc1 2052170 BRVKHMLEYAAWFA-UHFFFAOYSA-N 270.785 3.343 0 50 CGAA COc1ccc(-c2ccc(CN(C)C)cc2CO)cc1F 2356155013 UACGPGQFDKDELD-UHFFFAOYSA-N 289.350 3.055 0 50 CGAA Cc1cc(C(C)(C)C)ccc1OCCOCCN(C)C 2821861 NFONARMHKBPZQE-UHFFFAOYSA-N 279.424 3.250 0 50 CGAA COc1ccccc1C(=O)Nc1ccc(F)c(F)c1F 3561412 OJEPHMAPWDWZGQ-UHFFFAOYSA-N 281.233 3.365 0 50 CGAA C[C@H]1c2ccccc2N(S(=O)(=O)c2ccccc2)[C@@H]1C 4576896 AVYMMPQENKSLPD-CHWSQXEVSA-N 287.384 3.388 0 50 CGAA COc1ccc(NC(=O)N2C[C@H](C)C[C@@H](C)C2)c(OC)c1 6730829 HHTUZBDEZZKDFD-VXGBXAGGSA-N 292.379 3.214 0 50 CGAA OCc1cccn1-c1ncc(C(F)(F)F)cc1Cl 1397393 YTVMBIGZHCGDQS-UHFFFAOYSA-N 276.645 3.037 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)CCc2ccccc2)c1 55402828 ZLAQSJDIIVJQMY-MRXNPFEDSA-N 268.404 3.496 0 50 CGAA CNC(=O)c1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)o1 65434735 HIXLBXWWBFZEBD-CYBMUJFWSA-N 298.386 3.463 0 50 CGAA Cc1ccccc1-c1c[nH]c([C@H]2CC(=O)N(C(C)C)C2)n1 23506615 GCKACMSVYLQJFT-ZDUSSCGKSA-N 283.375 3.109 0 50 CGAA CC(C)[C@H](N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)c1ccccn1 252486542 LEIIREHYWVUGNE-SLBVQIDZSA-N 274.408 3.182 0 50 CGAA Cc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1 32912962 YJLURYSKGPNICB-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA Cc1nsc(C)c1-c1noc(CC2CC(F)(F)C2)n1 333817072 JCMGMMGIIJBHNE-UHFFFAOYSA-N 285.319 3.398 0 50 CGAA CC(C)Cc1ccc(-c2nccn2[C@H](C)CO)s1 71775803 OJMNPOOGXRIXJJ-LLVKDONJSA-N 264.394 3.363 0 50 CGAA Cc1cccc2c1CC(C)(C)N(C(=O)C[C@H]1CCOC1)C2 334528567 MMZSFHGICOTMGV-CQSZACIVSA-N 287.403 3.085 0 50 CGAA CCc1csc(CNC(=O)c2ccc(CSC)o2)n1 219891287 JPTAATVCGXTVLA-UHFFFAOYSA-N 296.417 3.092 0 50 CGAA C[Si](C)(C)c1c(F)cc(Br)cc1F 196127903 WFLAJTVMTCLPAE-UHFFFAOYSA-N 265.173 3.273 0 50 CGAA C[C@@H](c1ccc(-c2nc(CO)cs2)cc1)N1CCCC1 426534482 PMXYAMFPVGBDPF-LBPRGKRZSA-N 288.416 3.459 0 50 CGAA CC(C)Nc1cc(-c2ccc(-c3ccn[nH]3)cc2)ncn1 97743622 RGWXBWYJXBRAGJ-UHFFFAOYSA-N 279.347 3.354 0 50 CGAA Cc1ccc(Cc2noc(C(C)(C)F)n2)c(Cl)n1 864097101 NOECPSRGEXJRLT-UHFFFAOYSA-N 269.707 3.222 0 50 CGAA CC[C@H](C)Oc1ccccc1CN(C)CC1(C)COC1 822645473 KTSGNBIARZPEDX-AWEZNQCLSA-N 277.408 3.332 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)Cc1cnccc1Cl 670461255 ZWAZHIAXBYXFRV-UHFFFAOYSA-N 292.814 3.140 0 50 CGAA C=CC(=O)NC[C@@H](c1ccccc1Cl)C(F)(F)F 1875375778 IDPLMBGCWXGLBH-VIFPVBQESA-N 277.673 3.288 0 50 CGAA CC[C@H](NCc1cnn(C)c1C)c1nc(C)c(C)s1 952975416 IRXJGAXAMZEFEF-ZDUSSCGKSA-N 278.425 3.043 0 50 CGAA FC(F)(F)c1ccc(CNc2n[nH]c3c2COCC3)cc1 886209384 LENPBTIDBHUQEA-UHFFFAOYSA-N 297.280 3.113 0 50 CGAA O=C(O)c1cc(Br)ccc1OC(F)(F)F 40443068 KKBZEPNOWXEZSC-UHFFFAOYSA-N 285.015 3.046 0 50 CGAA in-vitro C[C@@H](NC(=O)C12CCCN1CCC2)c1cccc(Cl)c1 278486832 ANTBKNRRYSGWJL-GFCCVEGCSA-N 292.810 3.146 0 50 CGAA c1nc2c(c(Nc3ccc4scnc4c3)n1)CCC2 584696013 LALKMEROSPIPCR-UHFFFAOYSA-N 268.345 3.319 0 50 CGAA CSC[C@@H](C)C(=O)Nc1ccc2c(C)noc2c1 585130861 DVAVAIYEGXVZCA-MRVPVSSYSA-N 264.350 3.074 0 50 CGAA O=C(c1cc(Br)ccc1F)C(F)(F)F 100020647 DBEXLGFRBKOYBI-UHFFFAOYSA-N 271.007 3.333 0 50 CGAA in-vitro CC(C)c1ccc(N(C)Cc2nc3ccccc3n2C)nn1 1506423394 VWHJLGKDSLKDQS-UHFFFAOYSA-N 295.390 3.123 0 50 CGAA Cc1nnc(N(C)C[C@@H]2CCN(C)C2(C)C)c2ccccc12 1506406609 MFBCLMGLFUMTDC-AWEZNQCLSA-N 298.434 3.105 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccccc2C)cc1 227737 VRCZKMIMRQTOIH-FMIVXFBMSA-N 281.355 3.333 0 50 CGAA CCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1 757802 FEAKYVSJILFUDP-UHFFFAOYSA-N 286.341 3.279 0 50 CGAA CC[C@@H](C)NC(=O)Cc1nc(-c2ccco2)c(C)s1 585089331 FPYKELWYOBFMMH-SECBINFHSA-N 278.377 3.169 0 50 CGAA CC(C)(C)c1csc(CC2CCN(CCCO)CC2)n1 585116438 VSAJWLJJGZULGH-UHFFFAOYSA-N 296.480 3.078 0 50 CGAA COc1cccc(CC[C@@H]2CCCN(c3ncccn3)C2)c1 12474467 OEMLQKGUGBKCPB-INIZCTEOSA-N 297.402 3.334 0 50 CGAA Cc1occc1C(=O)N[C@@H]1CCCc2ccccc21 1052076 YMYIVAPIPDPHMU-OAHLLOKOSA-N 255.317 3.395 0 50 CGAA Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 230111717 KQHKZGCBDAXSEP-UMVBOHGHSA-N 299.418 3.286 0 50 CGAA C[C@H]1CCC[C@@H](CCN(C)C)N1C(=O)c1ccc(Cl)o1 585125910 ILDVMSRYRUULKX-RYUDHWBXSA-N 298.814 3.268 0 50 CGAA CC(C)c1cc(C(=O)N2CC[C@H](Nc3ccccc3)C2)no1 163123150 VTPAKARJNPFIHM-AWEZNQCLSA-N 299.374 3.125 0 50 CGAA c1ccc2nc(-c3ccc(N4CCCC4)nc3)ncc2c1 1241373381 XCSDYKDHXHNWSH-UHFFFAOYSA-N 276.343 3.292 0 50 CGAA Cc1cnc(CN(C)Cc2cccc(Cl)c2)cn1 505632872 LRFJRVCLPBTQQT-UHFFFAOYSA-N 261.756 3.070 0 50 CGAA CC(C)n1cncc1CN1CCC[C@H]1c1cccnc1 425389168 XJJWTSRKTSGZSW-INIZCTEOSA-N 270.380 3.196 0 50 CGAA C[C@H](Nc1ncc2c(n1)CCOC2)c1ccc2c(c1)CCC2 2325775169 FSGRNOPFTKYNFT-LBPRGKRZSA-N 295.386 3.211 0 50 CGAA CN(C)CCNc1cc(-c2ccco2)nc2ccccc12 18410 CRGKLHXVNVZAPA-UHFFFAOYSA-N 281.359 3.468 0 50 CGAA Nc1nnc(Cc2ccc(Cl)cc2Cl)s1 39782 VWFJPGHKRXMPGJ-UHFFFAOYSA-N 260.149 3.018 0 50 CGAA O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c1ccco1 55201 UGVIFZQHEISKFO-UHFFFAOYSA-N 298.250 3.311 0 50 CGAA CC(C)c1ccc(NC(=O)C[S@](=O)C2CCC2)cc1 414248776 FUWVXHPSSFZNES-IBGZPJMESA-N 279.405 3.050 0 50 CGAA O=C(O)c1ccc(Nc2ncnc3ccccc23)cc1 64867 SGTLIIKTRIMNPW-UHFFFAOYSA-N 265.272 3.072 0 50 CGAA biogenic COC(=O)c1c(NC(=O)C(C)C)sc2c1CC[C@@H](C)C2 118414 XQOUHEIGFDCDSN-SECBINFHSA-N 295.404 3.254 0 50 CGAA CC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 147037 OLEWHCRXNTXNLM-UHFFFAOYSA-N 261.321 3.135 0 50 CGAA O=C(NC1=NCCS1)c1sc2ccccc2c1Cl 227886 ICLSQHWKDXTNRF-UHFFFAOYSA-N 296.804 3.387 0 50 CGAA aggregator COc1ccccc1CC(=O)NC1CCCCCCC1 312221 FJAZQOFYZHIFJV-UHFFFAOYSA-N 275.392 3.467 0 50 CGAA CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)c(C)c2)c1C 313579 KUNYLRVNLSNPJA-UHFFFAOYSA-N 284.359 3.390 0 50 CGAA COc1cccc(-c2nc3ccc(C)cn3c2C=O)c1 1527697 SQYUGVGPQZCBML-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CC(C)(C)C1CCC(NCCCN2CCCC2=O)CC1 2499040 VQYRULQZBDVEKI-UHFFFAOYSA-N 280.456 3.193 0 50 CGAA OCCNCc1cccc(OCc2ccc(Cl)cc2)c1 2846209 GKTWLVRDKNIZAP-UHFFFAOYSA-N 291.778 3.001 0 50 CGAA CC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 2876777 AIEMKMYCTRLOMB-UHFFFAOYSA-N 298.386 3.247 0 50 CGAA Cc1ccc(OC[C@@H](O)CN2C[C@@H](C)C[C@@H](C)C2)c(C)c1 3865231 QZSYUWQELBNZEE-UXLLHSPISA-N 291.435 3.021 0 50 CGAA CC(=O)Nc1ccc(C(=O)NC2CCCCCCC2)cc1 4858059 OINVKVNNCGIUJF-UHFFFAOYSA-N 288.391 3.488 0 50 CGAA CCOC(=O)c1cccc(NC(=O)Cc2ccccc2C)c1 6699678 CXDUGUVLBGVYPV-UHFFFAOYSA-N 297.354 3.353 0 50 CGAA CNc1ncc(C(=O)c2ccc(Cl)cc2)s1 1399940 CIWPDPHKRCENFN-UHFFFAOYSA-N 252.726 3.069 0 50 CGAA O=c1[nH]c(Nc2nc3ccccc3s2)nc2ccccc12 9730663 RQZYKWOKVFBCRI-UHFFFAOYSA-N 294.339 3.276 0 50 CGAA CC(C)n1cc([C@H](C)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)cn1 134786876 KHBKKIATPQCVTG-HNKHHVNMSA-N 289.423 3.072 0 50 CGAA COCC(=O)Nc1cccc(-c2ccccc2C(C)=O)c1 67770829 GCOOOTSMTBTIBN-UHFFFAOYSA-N 283.327 3.141 0 50 CGAA CCCN(C)C(=O)c1ccc(Cl)cc1NC(=O)CC 55119626 LJIUUNOYDZXYOM-UHFFFAOYSA-N 282.771 3.171 0 50 CGAA Cc1nc(CN)cc(NC[C@]2(c3ccccc3)CC2(C)C)n1 67713106 YJSXIYYALMXNBO-SFHVURJKSA-N 296.418 3.024 0 50 CGAA CC(C)(C)OC(=O)n1ccc2cc(Cl)ncc21 116065167 NKQMUDWLDRKASO-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N(C)C 20117182 MVYAMPXZDUEUPL-CYBMUJFWSA-N 269.344 3.209 0 50 CGAA OC[C@H]1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)CC1 252572375 ZDICTWNJWPVPQY-JGZJWPJOSA-N 274.286 3.063 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H]2C[C@@H]2C2CCCCC2)no1 155165639 NTGKISKTVTUOTL-CHWSQXEVSA-N 276.380 3.497 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)c1ccc(N)cc1 7468066 RLSLGCUWGKXCHS-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA C[C@H]1C[C@@H](c2ccccc2F)N(CCCC(=O)O)C1 174042853 LABDXPOBTVEEGI-FZMZJTMJSA-N 265.328 3.073 0 50 CGAA Nc1c(C(=O)c2ccccn2)sc2ccccc12 39021612 IIEUJBQZYRHPFK-UHFFFAOYSA-N 254.314 3.110 0 50 CGAA OC[C@@H]1CCCCC[C@@H]1Nc1nc2cc(F)ccc2o1 129970286 ZGHPFFLHZJPRDX-JQWIXIFHSA-N 278.327 3.320 0 50 CGAA Cc1cc(F)ccc1CN1CCC[C@H](N(C)C)CC1 215857780 RMQJNXMWDPADDB-INIZCTEOSA-N 264.388 3.050 0 50 CGAA O=C1Cc2cc(Nc3ncnc4c(F)cccc34)ccc2N1 240465866 GAXVFNJTJAKLHN-UHFFFAOYSA-N 294.289 3.007 0 50 CGAA Cc1nccc(=N[C@@H](C)c2nc(C(C)(C)C)cs2)[nH]1 608085274 GNWBRSDTBLENNX-VIFPVBQESA-N 276.409 3.134 0 50 CGAA COc1ccc(CO[C@@H]2CCC=CCCC2=O)cc1 43199237 NKXFBTPDUMONMB-MRXNPFEDSA-N 260.333 3.280 0 50 CGAA COc1ccc(C)cc1C(=O)N[C@H](C)c1ccc(C)nc1 223164852 XELVMGAVPMIOMV-CYBMUJFWSA-N 284.359 3.198 0 50 CGAA Cc1ccc2cc(CO)c(-c3ccnn3C(C)C)nc2c1 426623210 LMOGYFGLRHMOGA-UHFFFAOYSA-N 281.359 3.480 0 50 CGAA c1ccc2c(N3CCCC3)nc(Nc3ccncc3)nc2c1 41148259 RWFSKFQDECDSSX-UHFFFAOYSA-N 291.358 3.369 0 50 CGAA COc1ccc(NC(=O)c2ncsc2C(C)C)c(C)n1 291297499 HSLRTBUTIOTDPK-UHFFFAOYSA-N 291.376 3.231 0 50 CGAA Cc1nc(-c2cc(=O)cc(C)o2)n(C2CCCCC2)n1 96142013 BHDFIPYLSKMZPO-UHFFFAOYSA-N 273.336 3.020 0 50 CGAA Cc1noc(C)c1NC(=O)N[C@H](C)Cc1ccsc1 299775493 JTIPKQTUQUPXJP-MRVPVSSYSA-N 279.365 3.106 0 50 CGAA Cc1ccc([C@H](C)n2cnc3cccc(C)c3c2=O)cn1 584899891 ILVWQDUZTJXBFP-ZDUSSCGKSA-N 279.343 3.018 0 50 CGAA CC1(NC(=O)c2ccc3c(c2)CCCS3)CCOCC1 1875280603 ZJFOETLARNVTKW-UHFFFAOYSA-N 291.416 3.024 0 50 CGAA CN(C(=O)c1cc(F)cc2[nH]cnc12)C1CCCCCC1 170649718 NUDWNYQODAQMPH-UHFFFAOYSA-N 289.354 3.497 0 50 CGAA C[C@@H]1CC[C@@H](CN2CCC[C@@H]2c2cccc(N(C)C)c2)O1 170608550 MGYBJHYLNKBLJD-FHLIZLRMSA-N 288.435 3.457 0 50 CGAA O=S(=O)(c1ccco1)N1CCCC2(CCCCC2)C1 188684780 SACCYOQXCLJQAP-UHFFFAOYSA-N 283.393 3.015 0 50 CGAA Cc1ccoc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@]1(C)O 408057368 TXMIACMAWVWNFW-VBQJREDUSA-N 291.391 3.134 0 50 CGAA CC[C@@](C)(C(=O)OC)N(Cc1nc(C)cs1)CC1CC1 408524870 CMJHFZNONCSCDM-HNNXBMFYSA-N 296.436 3.005 0 50 CGAA Cc1ccc(OCCNC2CSCCSC2)cc1C 1506424162 HMFBXIXIQWSVDY-UHFFFAOYSA-N 297.489 3.120 0 50 CGAA C[C@@H]1CCN1C(=O)C1(Nc2ccccc2)CCCC1 1857682576 WPIJVEREHULZSS-CYBMUJFWSA-N 258.365 3.032 0 50 CGAA CN(CCCCc1ccccc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1704351720 JRWJOJLBGUYHPG-QGFMHUBQSA-N 287.447 3.491 0 50 CGAA C[C@]1(c2ccccc2Cl)Nc2ccccc2-c2nnnn21 1615055175 HVCKKJANVYZAON-HNNXBMFYSA-N 297.749 3.140 0 50 CGAA C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)[C@H]1CCCO1 12383315 WFAGSUOYMAWPOD-PRHODGIISA-N 288.174 3.291 0 50 CGAA O=C1Nc2ccccc2[C@]1(Cl)Cc1ccccc1 1911936412 ZGPOMYGMIHSLRG-OAHLLOKOSA-N 257.720 3.316 0 50 CGAA c1ccc([C@@H]2CCc3nnc(-c4ccncc4)n3CC2)cc1 2100555595 YHZQFSKUBSIBDN-OAHLLOKOSA-N 290.370 3.460 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CC[C@H]3C[C@H]3C2)cc1 2325841325 OPRHCCDZVPFCFT-FRRDWIJNSA-N 259.349 3.460 0 50 CGAA CN1CCN=C1N1CCC[C@H](CCCc2ccccc2)C1 2325842050 NCKBDJXMYARQQV-KRWDZBQOSA-N 285.435 3.023 0 50 CGAA O=C(NC1CCCCCC1)c1cncc(Br)c1 129656 KVSIFOJCWPMNSP-UHFFFAOYSA-N 297.196 3.297 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2ccccc2C)cc1 30076 JHVQWCURNPWYDF-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA CC(=O)CCc1c(C)nc2ccc(C(=O)O)cc2c1Cl 4838508 CRIDWQRCAMWXSF-UHFFFAOYSA-N 291.734 3.416 0 50 CGAA CCCC[C@H]1C[C@@H]1C(=O)NC1Cc2ccccc2C1 10493821 IJKAUXUFKNQNSK-HOCLYGCPSA-N 257.377 3.096 0 50 CGAA CC(C)Cc1nsc(N(CCN(C)C)C2CCCC2)n1 225813205 ADAOYIIGPGDQOY-UHFFFAOYSA-N 296.484 3.047 0 50 CGAA COc1ccsc1CN[C@H]1COCc2ccccc21 418108444 RJLSEAJOHDQPKH-ZDUSSCGKSA-N 275.373 3.118 0 50 CGAA Fc1ccc(CN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 101179464 RLCAIGMCELUNNC-XYJFISCASA-N 288.410 3.132 0 50 CGAA CN(c1ncnc2c1cnn2C)[C@H]1CCC[C@H]1C(C)(C)C 419010945 ZEDOTDRUCVGOKJ-OLZOCXBDSA-N 287.411 3.014 0 50 CGAA CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)[C@@H]1C 106868883 AGENANJGILSBHU-MRVPVSSYSA-N 289.335 3.308 0 50 CGAA COc1ccccc1-c1c(C)nn2c(=O)cc(C(C)C)[nH]c12 106664660 AVVMYOFGYOUKEH-UHFFFAOYSA-N 297.358 3.130 0 50 CGAA CCSc1nc2nccc(-c3ccc(F)cc3)n2n1 65363322 UUVWPFOPKUGGFG-UHFFFAOYSA-N 274.324 3.042 0 50 CGAA COC(=O)c1cc(OC(C)C)cc(OC(C)C)c1 20357976 IENVJGGBZFULPX-UHFFFAOYSA-N 252.310 3.048 0 50 CGAA O=C(Nc1ccc2scnc2c1)c1n[nH]c2ccccc12 20906544 HXDIXANFWOPHAH-UHFFFAOYSA-N 294.339 3.425 0 50 CGAA C[C@H]1CCCCN1CCN(C)C(=O)/C=C/c1ccccc1 67690755 DUDKSCHZYSBUMW-PCUGXKRQSA-N 286.419 3.033 0 50 CGAA CCNC(=O)Cc1ccc(-c2cc(C)ccc2OC)cc1 67934089 JCBVMWMBHHLUNL-UHFFFAOYSA-N 283.371 3.349 0 50 CGAA Sc1nc(-c2ccccc2)n(-c2ccccc2)n1 4558066 GPUXECUHNGRYMC-UHFFFAOYSA-N 253.330 3.223 0 50 CGAA Cc1cccc(-n2c(S)nnc2-c2ccoc2C)c1 6533950 FOUOBJFPZCFJDV-UHFFFAOYSA-N 271.345 3.433 0 50 CGAA Clc1c(Br)cnn1Cc1ccccc1 215589768 HVMKYQPVIRRNQR-UHFFFAOYSA-N 271.545 3.347 0 50 CGAA c1cc(-c2nccn2Cc2ccc3c(c2)CCCO3)ccn1 77353328 NHNXFYUHZHKMRI-UHFFFAOYSA-N 291.354 3.318 0 50 CGAA CCn1cc(CN(C)C(=O)Nc2ccc3c(c2)CCC3)cn1 73175967 FTBJWLUUUQRXAL-UHFFFAOYSA-N 298.390 3.056 0 50 CGAA Cc1cc(F)ccc1CN1CCC[C@@H](N(C)C)CC1 215857828 RMQJNXMWDPADDB-MRXNPFEDSA-N 264.388 3.050 0 50 CGAA O=C(NC1CC1)c1ccc(Cl)cc1-n1cccc1 49551577 YLBXDBYRAURNCO-UHFFFAOYSA-N 260.724 3.023 0 50 CGAA Cc1ccc(C)c(CNC(=O)CC[C@@H](C)N2CCCC2)c1 426487591 UTVORZVFWYIDAY-MRXNPFEDSA-N 288.435 3.184 0 50 CGAA CC[C@@H](OC)C(=O)N1CCC(c2ccc(F)c(F)c2)CC1 264264796 QTIFFAKJCLRVRG-OAHLLOKOSA-N 297.345 3.096 0 50 CGAA CCOC(=O)[C@H](CC)SC1=Nc2ccccc2C1 292688327 POUQBMNPRPUIGV-LBPRGKRZSA-N 263.362 3.348 0 50 CGAA CSCC(=O)N1CC[C@H](c2ccccc2Cl)C1 221406143 XFIJNJRLJNYXEH-JTQLQIEISA-N 269.797 3.019 0 50 CGAA Cc1cccc(N2CC[C@@H](CNc3nccc(C)n3)C2)c1 95361549 WVNJUXDFAPLALQ-HNNXBMFYSA-N 282.391 3.032 0 50 CGAA FC(F)(F)c1nc(S)ccc1Br 238581675 UVQOVPALVLJLPP-UHFFFAOYSA-N 258.062 3.152 0 50 CGAA CC[C@@H](NCc1cccc(C(=O)O)n1)c1cccs1 233903394 YLYCIDLHWMCQCR-LLVKDONJSA-N 276.361 3.082 0 50 CGAA Cc1nnc(CN2CC=C(c3ccc(F)cc3)CC2)s1 271424126 MSXYIAZTOFFNRZ-UHFFFAOYSA-N 289.379 3.275 0 50 CGAA CCCC[C@@H](NC(=O)c1cc(O)cc(C)n1)c1cccnc1 299788426 RYDGUWRMQLEOAU-OAHLLOKOSA-N 299.374 3.152 0 50 CGAA c1ccc(Oc2cccc(OC[C@@H]3C[N@]3CC3CC3)c2)nc1 1875381111 KMZAZTNLYHIGKW-YWZLYKJASA-N 296.370 3.347 0 50 CGAA OCc1nn(Cc2ccccc2Cl)nc1-c1ccccc1 1875334254 HQTXCPHPETVTDX-UHFFFAOYSA-N 299.761 3.139 0 50 CGAA CC[C@]1(O)CCCN(C[C@H](O)c2cccc3ccccc23)C1 879313549 LNDSJNKKPZRUKE-OALUTQOASA-N 299.414 3.110 0 50 CGAA CCc1nc(CN[C@@H](CC)Cc2ccco2)cs1 952874115 WFHDJRXRMWXEPO-NSHDSACASA-N 264.394 3.409 0 50 CGAA CC[C@@H](Cn1ccnc1)NCc1ccc(OC)c(C)c1C 952973406 CPPNCLGBIRUVOA-INIZCTEOSA-N 287.407 3.077 0 50 CGAA CCCCCNC(=O)c1ccc(CN(CC)CC)cc1 170611350 BEFGNPKAVVVRLR-UHFFFAOYSA-N 276.424 3.448 0 50 CGAA C[C@@H]([C@H](C(=O)O)c1ccc(F)cc1)C(F)(F)F 217760909 CPHKTVAHSGWUHY-RCOVLWMOSA-N 250.191 3.192 0 50 CGAA CCCc1nc(C)c(CN2C[C@H](N)CCc3ccccc32)o1 641817987 ATWFTWVXDQMWFH-OAHLLOKOSA-N 299.418 3.216 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCCC[C@@H]2C(=O)O)CC1 642882290 PQJHTRYGKRKXJZ-GFCCVEGCSA-N 297.395 3.279 0 50 CGAA N[C@@H]1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1 191347071 DPTVCXPYYRFPCS-CQSZACIVSA-N 296.370 3.042 0 50 CGAA CC(C)(N)CCC(=O)N1CC2(CCCC2)c2ccccc21 648086270 KXULIEOACYQSIQ-UHFFFAOYSA-N 286.419 3.363 0 50 CGAA C[C@@H](NC(=O)Nc1ncccc1F)c1cccs1 193942665 YKRURVJMAUILTN-MRVPVSSYSA-N 265.313 3.165 0 50 CGAA CCN(CCOc1c(C)cccc1C)Cc1cnc(C)cn1 1529173688 PFGWNAKMZFCNQO-UHFFFAOYSA-N 299.418 3.303 0 50 CGAA COc1cc(CN[C@H]2CCCC[C@H]2C)cc(OC)c1 758807 DRSYBUUGHBYGHZ-WBMJQRKESA-N 263.381 3.372 0 50 CGAA Cc1cc(C)n2nc(SCCC(F)=C(F)F)nc2n1 408522664 LHQBMWZNABDQTP-UHFFFAOYSA-N 288.298 3.301 0 50 CGAA CN(CCc1ncccn1)C(=O)CCC1CCCCCC1 1615549849 SCGMCODBRSAZCE-UHFFFAOYSA-N 289.423 3.228 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(C)cc(C)c1 13326527 ALBARQQKAWBANT-UHFFFAOYSA-N 258.321 3.415 0 50 CGAA CC[C@@H]1CCc2nc3ccccc3c(C(=O)O)c2C1 19832193 UMZDTQJCQBRJLQ-SNVBAGLBSA-N 255.317 3.448 0 50 CGAA CCOc1ccc(NC(=O)NC(=O)c2ccccc2)cc1 4839380 TUXYWMLMLHNSFT-UHFFFAOYSA-N 284.315 3.047 0 50 CGAA CC(C)c1ccc(C(=O)N[C@@H](C)CCC(=O)O)cc1Cl 263551777 WTNXRMLHJGBGDR-JTQLQIEISA-N 297.782 3.447 0 50 CGAA CC[C@H](C)C[C@@H](C)NC(=O)CCc1ccc(C(=O)O)cc1 263548641 VIKBZOLXXRMAHM-QWHCGFSZSA-N 291.391 3.258 0 50 CGAA Cc1ncc(NC(=O)N2CCCCc3ccccc32)cn1 930204915 FNIYYRXSVNXAGT-UHFFFAOYSA-N 282.347 3.160 0 50 CGAA C[C@@]1(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)CC1(F)F 643428233 LAVMONZQWGGPSH-NSHDSACASA-N 289.665 3.022 0 50 CGAA CSc1nc(Cl)c(Br)c(Cl)n1 1604021 ZMSKUUQIJKAYLT-UHFFFAOYSA-N 273.970 3.268 0 50 CGAA O=Cc1ccc(Sc2nnc(-c3ccccc3)o2)o1 4866684 OQKWBBRNGCJCFD-UHFFFAOYSA-N 272.285 3.293 0 50 CGAA Fc1ccc(SCCN=c2cc[nH]c3ccncc23)cc1 2325749416 DARCKIWBILVLRR-UHFFFAOYSA-N 299.374 3.395 0 50 CGAA COC(=O)c1ccc(CCc2ccc(C(=O)OC)cc2)cc1 391494 VCKIQSATAZPKJV-UHFFFAOYSA-N 298.338 3.045 0 50 CGAA C[C@@]12CC[C@@H](C[C@@H]1OC(=O)c1ccccc1C(=O)O)C2 402044 ZKGPBMXUAKIUOE-NKFCBESUSA-N 274.316 3.120 0 50 CGAA Fc1ccc(NC(=S)NC2[C@H]3CCCC[C@H]23)cc1 500081 PLHOPFVIYOMFAG-RYUDHWBXSA-N 264.369 3.301 0 50 CGAA CC(=O)c1cccc(NC(=O)COc2ccc(F)cc2)c1 1449229 SSQBADWLRFVYSH-UHFFFAOYSA-N 287.290 3.046 0 50 CGAA O=C(NC1CCCCCCC1)[C@@H]1COc2ccccc2O1 3282231 MDUOTFXJHNMXRB-INIZCTEOSA-N 289.375 3.056 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2cccc(F)c2)c1 3553804 INFKVTXHXBFWCP-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)O)cc1 3863449 IZOVBLGXOXEQBZ-OLZOCXBDSA-N 293.750 3.167 0 50 CGAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)CCC2 4488731 BEVGCABHIVXCEU-NOZJJQNGSA-N 275.348 3.188 0 50 CGAA COc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1 6699046 QXLAKZRLCZHBIP-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA CCOc1cccc(C(=O)NCCc2ccccc2)c1 6747056 HNWHGKBZXSPCRF-UHFFFAOYSA-N 269.344 3.058 0 50 CGAA Cc1nn(C)c(C)c1CN1CCC[C@H](CC(F)(F)F)C1 420940968 FAUVIRFFLISGMS-GFCCVEGCSA-N 289.345 3.201 0 50 CGAA CC1(C)C[C@@H](c2noc(-c3ccc(O)cc3F)n2)CCO1 351196001 UJDGQHMMFDBPMK-VIFPVBQESA-N 292.310 3.254 0 50 CGAA C[C@H](NC(=O)N1CCC[C@H]1c1cccs1)[C@@H]1CCCO1 229186994 YXHFFZMTDHUCTE-AVGNSLFASA-N 294.420 3.162 0 50 CGAA CCC[C@@H]1C[C@H](NC(C)=O)C[C@H](C2CCCCC2)O1 65504270 JZMCQTWFVOHEET-ARFHVFGLSA-N 267.413 3.419 0 50 CGAA CCN(Cc1ccc(C(C)C)cc1)C(=O)c1cc(N)ccn1 65383990 ZSSHFOQNSQYOAA-UHFFFAOYSA-N 297.402 3.450 0 50 CGAA Cc1ccc(NC(=O)c2c(Cl)c(C)nn2C)cc1C 371066 SGWBWLMKEFHTOW-UHFFFAOYSA-N 277.755 3.251 0 50 CGAA Cc1c(C(=O)CSc2ccccc2)sc2ncnn12 1403499 TVZLKBZUHROVTA-UHFFFAOYSA-N 289.385 3.074 0 50 CGAA Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](c1ccco1)N2 2784685 JKHUJZOCTKIJQQ-IUCAKERBSA-N 253.252 3.148 0 50 CGAA Cn1ccc2ccc(NC(=O)c3cnn4ccccc34)cc21 358339972 FCNCCTMWIVEJAJ-UHFFFAOYSA-N 290.326 3.078 0 50 CGAA CCOC(=O)c1cnc2c(C)cccc2c1N1CCCC1 5644797 OUDWESYMZXRANU-UHFFFAOYSA-N 284.359 3.320 0 50 CGAA Cc1noc(C)c1CN(C)Cc1coc(C(C)C)n1 215617725 QUEPXUJAVFVMMT-UHFFFAOYSA-N 263.341 3.035 0 50 CGAA Cc1c(C(=O)Nc2ccc3scnc3c2)ccn1C 195174427 VPSLLVABAIJOCR-UHFFFAOYSA-N 271.345 3.196 0 50 CGAA Cc1cc2cc(C(=O)NCc3csc(C)n3)ccc2o1 91872726 RMNWOWZKBLEZSQ-UHFFFAOYSA-N 286.356 3.436 0 50 CGAA CC[C@@H](NC(=O)c1cccn1C1CC1)c1ncccc1C 534647168 DROLECPHEQWYGX-CQSZACIVSA-N 283.375 3.408 0 50 CGAA Cc1cc(OC(=O)C(F)(F)F)ccc1Br 263620178 OTVVCPVVNRFBCA-UHFFFAOYSA-N 283.043 3.225 0 50 CGAA Cc1ccc(CC2(N[C@H](C)Cn3ccnc3C)CC2)cc1 534584223 JHKDEXZVNAGUGM-OAHLLOKOSA-N 283.419 3.253 0 50 CGAA CCCCn1c(NC(=O)c2ncoc2C)nc2ccccc21 1940193518 KWMVDUUILQEIOP-UHFFFAOYSA-N 298.346 3.385 0 50 CGAA O=Cc1cc(F)ccc1-c1ccc(C(=O)O)s1 725260989 DHIAMTATFKLUBS-UHFFFAOYSA-N 250.250 3.065 0 50 CGAA CCOC(=O)[C@H]1CCCCN1CC1=CC[C@H]2C[C@H]1C2(C)C 584904316 RMIOVQVKTOJPNV-ARFHVFGLSA-N 291.435 3.396 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)C[C@H]1CCOC(C)(C)C1 670444616 RSYCJSRGROKRHK-HNNXBMFYSA-N 293.455 3.096 0 50 CGAA O=C(O)COc1ccc(-c2ccc(F)cc2F)cc1 41663005 OIXUCWSQNBIMBL-UHFFFAOYSA-N 264.227 3.095 0 50 CGAA in-vitro COc1cc(C)cc(NC(=O)NCc2ccncc2)c1C 278876541 HNQDQVUIHQIEDA-UHFFFAOYSA-N 285.347 3.029 0 50 CGAA CC1CCN(C(=O)[C@@H](C)N2CCC3(CCCCC3)C2)CC1 170639909 VHIYQCZCDHCSNA-MRXNPFEDSA-N 292.467 3.290 0 50 CGAA Fc1ccc([C@H]2CN(Cc3ccon3)CCO2)c(Cl)c1 187872228 JUGWDJRPUAZTEH-CQSZACIVSA-N 296.729 3.041 0 50 CGAA C[C@H]1CC[C@H](C)N1C(=O)N[C@H](C)c1cccc(O)c1 191077857 JOZVDNNPPLFLHI-SDDRHHMPSA-N 262.353 3.036 0 50 CGAA Cc1noc2ncnc(N[C@@H]3CCc4cc(F)ccc43)c12 195510705 YIHZBBSWQFBEDF-GFCCVEGCSA-N 284.294 3.165 0 50 CGAA O=C(Nc1nnc(C2CC2)s1)N1CCC2(CCC2)CC1 671736547 NRDMEJGWVHWWQP-UHFFFAOYSA-N 292.408 3.214 0 50 CGAA CN(C[C@@H]1CCCOC1)c1nccc2sccc12 584906774 PEOWTVSDCSDRMU-NSHDSACASA-N 262.378 3.159 0 50 CGAA O=C(Cc1ncc[nH]1)c1ccc(Cl)cc1Cl 12956254 QVIVQEVJZWBMCS-UHFFFAOYSA-N 255.104 3.142 0 50 CGAA in-vitro Cc1cc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)no1 12986799 HUHZKSIMBVLBJN-MRVPVSSYSA-N 276.361 3.422 0 50 CGAA COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 13945965 BZTKZECNHPWTTM-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA Cc1ccc(C)c(OCCCCN2CCOCC2)c1C 19770613 RICHJLYMJYYAIY-UHFFFAOYSA-N 277.408 3.103 0 50 CGAA CCc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 398143 FJKAEAIWQJOGON-KGLIPLIRSA-N 275.348 3.079 0 50 CGAA O=C(O)c1cccc(CNC(=O)c2coc3ccccc23)c1 238218153 GCCYFNQEMFFAOS-UHFFFAOYSA-N 295.294 3.061 0 50 CGAA CCc1ccc(N(CC)C(=O)c2nnc(CC)s2)cc1 900155005 IOCFWOVNIDTTAM-UHFFFAOYSA-N 289.404 3.330 0 50 CGAA CCC(CC)N(CC)C(=O)N[C@@H](CC)c1noc(C)n1 1678567064 WBUUDKQZCDDSTH-LBPRGKRZSA-N 282.388 3.049 0 50 CGAA COc1ccc(NCc2ccc(NC(C)=O)cc2)cc1 410113 WLZDZEJMZGVIMK-UHFFFAOYSA-N 270.332 3.266 0 50 CGAA COc1ccccc1CN[C@@H]1CCc2ccccc2C1 23283417 YHBHOUYJBLKKRD-QGZVFWFLSA-N 267.372 3.342 0 50 CGAA CC(C)c1nccnc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 906444661 ZHTMDDMKGLAXIC-RWMBFGLXSA-N 273.380 3.365 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccc(C(=O)OC)c1 128860 XRHXWKSNGXEUHQ-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA FC(F)(F)c1cccc(-c2noc(C3CCNCC3)n2)c1 154376 FUFZNHHSSMCXCZ-UHFFFAOYSA-N 297.280 3.222 0 50 CGAA O=C(COc1ccc(Cl)cc1Cl)N1CCCCC1 242312 RDTXULBOCSSUCU-UHFFFAOYSA-N 288.174 3.385 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(C)n2)c(C)c1 170948 ZJQXFBWWIBAHTR-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA c1ccc(CN2CCC(NC3CCCC3)CC2)cc1 182009 NMQVXTRNGHHKBR-UHFFFAOYSA-N 258.409 3.183 0 50 CGAA CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1 204821 XHSIRQFMYOONNK-UHFFFAOYSA-N 298.371 3.010 0 50 CGAA COc1ccccc1NC(=O)c1ccc(Br)o1 240804 CTPSYHDXBHYTQH-UHFFFAOYSA-N 296.120 3.303 0 50 CGAA CCn1c(NC(=O)c2ccccc2)nc2ccccc21 438839 FIPQMNCEYYBWTC-UHFFFAOYSA-N 265.316 3.309 0 50 CGAA c1cncc(-c2csc(NCc3ccco3)n2)c1 454742 WQJUONMNXJIMEB-UHFFFAOYSA-N 257.318 3.410 0 50 CGAA O=C(Nc1ccc(O)cc1)c1ccc(Br)cc1 4019960 GBUUJUZPZKRMJM-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA CC[C@H](NC(C)=O)c1ccc(Br)cc1 4591554 DJPDMNQWYODWPG-NSHDSACASA-N 256.143 3.036 0 50 CGAA CC(=O)c1sc(N2CCc3ccccc32)nc1C 4842262 SLZKMCWWBOBQKJ-UHFFFAOYSA-N 258.346 3.348 0 50 CGAA COc1ccccc1N1CCN([C@H]2CCC[C@@H](C)C2)CC1 4981238 MEPQVZPPPLLVQK-CVEARBPZSA-N 288.435 3.396 0 50 CGAA CCCOc1ccc(NC(=O)COc2ccccc2)cc1 6697895 PXCFYPKUOFKATM-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA COc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)c1 6742483 NEXRKNUCOVWCRT-SMDDNHRTSA-N 262.353 3.395 0 50 CGAA C[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)n1cncn1 8714547 VNJAMAZYLQNIMQ-MRVPVSSYSA-N 299.161 3.175 0 50 CGAA COc1ccsc1CN[C@@H]1COCc2ccccc21 418108443 RJLSEAJOHDQPKH-CYBMUJFWSA-N 275.373 3.118 0 50 CGAA CCOC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 112928624 RAFFPNRMOQNLAA-WDEREUQCSA-N 269.138 3.116 0 50 CGAA Oc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1ccno1 67871762 QKBACURYUHNXCB-UHFFFAOYSA-N 295.294 3.485 0 50 CGAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CC[C@@H]1CCCO1 252092369 HHMGFZPRKWBKRF-CBBWQLFWSA-N 265.397 3.125 0 50 CGAA COc1cc(OC)cc(-c2nccn2Cc2ccncc2)c1 65372039 YPLZYLCTRHEJDD-UHFFFAOYSA-N 295.342 3.011 0 50 CGAA COc1ccc([C@H](CCO)N2Cc3ccccc3C2)cc1 1402319 YRSWYBTYHXZIOW-SFHVURJKSA-N 283.371 3.135 0 50 CGAA OC(c1ccccc1)(c1ccccc1)[C@H]1CCCCCN1 3632768 BPUCFKSONPJZJK-GOSISDBHSA-N 281.399 3.455 0 50 CGAA O=C(O)C[C@H](c1ccc(Br)cc1)n1cccc1 5764034 QGDWNJHWQJLCLN-GFCCVEGCSA-N 294.148 3.315 0 50 CGAA c1ccc(-n2nccc2-c2nccn2[C@H]2CCSC2)cc1 72173763 SKVYYFVPFMVYKT-AWEZNQCLSA-N 296.399 3.414 0 50 CGAA Cc1cccc([C@@H]2CCCN(Cc3ncc[nH]3)C2)c1 72478948 UEIRYOPILXFYNZ-OAHLLOKOSA-N 255.365 3.098 0 50 CGAA O=C(Cn1ccc2ccc(Cl)cc21)Nc1nccs1 31816153 YMISTXFRQHYMRS-UHFFFAOYSA-N 291.763 3.390 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CC[S@](=O)Cc2ccon2)C1 239762544 CMAGJQYJKIDDAE-OFEPTWOUSA-N 269.410 3.386 0 50 CGAA Nc1ccc(Cl)cc1C(=O)c1c(F)cccc1F 34588280 DUMGVPIXKALANS-UHFFFAOYSA-N 267.662 3.431 0 50 CGAA in-vitro O=C(Nc1nnc(-c2ccsc2)s1)[C@@H]1C[C@@H]1C1CC1 176855609 ISBPIAVHRKFFGY-NXEZZACHSA-N 291.401 3.251 0 50 CGAA CC(C)c1cc(C(=O)N[C@H](C)C2=CCCCC2)no1 82092108 VOUFAXMLFHKNRS-LLVKDONJSA-N 262.353 3.417 0 50 CGAA CCn1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1 335404974 ADMJHNWTZZEKQK-HNNXBMFYSA-N 297.402 3.169 0 50 CGAA C/C=C/CC(=O)N1CCC[C@@H](c2nccn2C(C)C)C1 95368142 VGKILSDTDGIEIN-ISZGNANSSA-N 275.396 3.136 0 50 CGAA CCOC(=O)/C=C/[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 261340536 AKNKUWRVEHYGHU-NNRCDXQISA-N 297.395 3.189 0 50 CGAA CCSc1ccccc1NC(=O)Cc1cc(C)no1 823426746 YQJNWZYFVOGZGL-UHFFFAOYSA-N 276.361 3.276 0 50 CGAA C[C@H](NC(=O)CN(C)Cc1ccccc1)C1=CCCCC1 823712728 LDVLPPOCABSPJL-HNNXBMFYSA-N 286.419 3.124 0 50 CGAA CCn1cc(Cl)cc(OCc2ccccc2)c1=O 675050746 RRDQRUDGIRURFD-UHFFFAOYSA-N 263.724 3.101 0 50 CGAA Cc1cc(N2CCC[C@H]2c2noc(C)n2)nc(C2CCC2)n1 892185942 OSRZSDUSKAVHIQ-ZDUSSCGKSA-N 299.378 3.085 0 50 CGAA Fc1cccc2nc(CN3CC[C@H](c4ccncc4)C3)[nH]c12 1775986590 FSKFTSJPABLAII-ZDUSSCGKSA-N 296.349 3.087 0 50 CGAA C=CC(=O)Nc1cc(SCc2ccccc2C)ncn1 1775997456 JKKOZHUONAUWAU-UHFFFAOYSA-N 285.372 3.202 0 50 CGAA CSCCCN1C[C@H](C)O[C@H](c2ccsc2)C1 246293612 BQAJELFDHOGPTE-AAEUAGOBSA-N 271.451 3.263 0 50 CGAA Cc1cc2occ(C(=O)N3CC[C@]4(CCOC4)C3)c2cc1C 186369941 FSZDWEBFCPVCJK-SFHVURJKSA-N 299.370 3.302 0 50 CGAA CCO[C@@H]1C[C@@H](N(C)C(=O)CC2CCCC2)C1(C)C 170636700 LRFAPZCWIMEYMN-ZIAGYGMSSA-N 267.413 3.229 0 50 CGAA Cc1n[nH]c(C)c1CCC(=O)N1CCc2ccccc2[C@@H]1C 170950712 MAHZGMUZIZPAAS-AWEZNQCLSA-N 297.402 3.105 0 50 CGAA CCn1ccnc1[C@H]1OCCC[C@@H]1NC[C@H]1CC=CCC1 190424168 RTNKUHDAFNYAAY-JYJNAYRXSA-N 289.423 3.069 0 50 CGAA CCC(CC)CC(=O)Nc1ccc(OCC(=O)O)cc1C 190949973 KVJBGBVQKCRUCE-UHFFFAOYSA-N 293.363 3.223 0 50 CGAA COc1cc(CN[C@@H]2COc3ccccc3C2)ccc1C 194269920 MLUKBKDXTQQOCQ-INIZCTEOSA-N 283.371 3.097 0 50 CGAA Cc1cc([C@H](C(=O)O)N2C[C@H]3CC=CC[C@H]3C2)ccc1F 1506415591 PMXSUPTVHSRINJ-IJEWVQPXSA-N 289.350 3.158 0 50 CGAA Cn1nccc1CN(Cc1ccsc1)C1CCCC1 1506402471 YOCDHHJXVXRZLL-UHFFFAOYSA-N 275.421 3.426 0 50 CGAA Cc1nsc(N2CCC(c3ccc(Cl)cn3)CC2)n1 1615585537 IVHLJPRMPDYANJ-UHFFFAOYSA-N 294.811 3.279 0 50 CGAA O=C(O)c1cnc(-c2cccc3c2OCC3)c(Cl)c1 215961435 SRKPPOWMNBPUIQ-UHFFFAOYSA-N 275.691 3.035 0 50 CGAA CCc1ccc(O[C@@H](C)C(=O)Nc2ncc(C)s2)cc1 13329739 KBGXMIMMMWUBAT-NSHDSACASA-N 290.388 3.420 0 50 CGAA C=CC(=O)N[C@@H](C)c1oc2ccc(OC)cc2c1C 848979155 NAHLVKRUSBIRKQ-JTQLQIEISA-N 259.305 3.113 0 50 CGAA CN1Cc2cc(-c3ccc(C(F)(F)F)nc3)ccc2C1=O 1240268239 AWGIUXZUOWWBNT-UHFFFAOYSA-N 292.260 3.353 0 50 CGAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 37679 VSNKBMAJQXMTMJ-PWSUYJOCSA-N 299.823 3.116 0 50 CGAA Cc1cccc(NCc2nc3ccccc3n2C)c1 275092 YBRFBWIXMFNIFY-UHFFFAOYSA-N 251.333 3.494 0 50 CGAA aggregator OC[C@@H](NCc1sccc1Cl)c1ccsc1 225612522 RWIAFZBXDWBWRC-SNVBAGLBSA-N 273.810 3.286 0 50 CGAA COc1cc2c(cc1OC)CN([C@H]1CC[C@@H](C)C1)CC2 5722080 QEQPVXMSEFTRIW-DOMZBBRYSA-N 275.392 3.251 0 50 CGAA COC(=O)c1sccc1NC(=O)Nc1ccccc1F 6726278 LYTZUKYAVAQHAD-UHFFFAOYSA-N 294.307 3.318 0 50 CGAA Cc1nnsc1CN1CCCC[C@H]1c1nccs1 252481167 CIDJPNFOSNVRMS-JTQLQIEISA-N 280.422 3.030 0 50 CGAA Cc1scc(C(=O)N2CCC[C@H](CCC(=O)O)C2)c1C 263545023 SVRCNTSZVHMQKB-GFCCVEGCSA-N 295.404 3.082 0 50 CGAA Cc1csc(CN(CCc2ccccn2)C2CC2)n1 408513776 PJFFWQKSKAZWKI-UHFFFAOYSA-N 273.405 3.054 0 50 CGAA COc1ccc(OC)c2c1CC(C)(C)N=C2SC 104137 IGQVFEBNTXBYOX-UHFFFAOYSA-N 265.378 3.148 0 50 CGAA Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCC4)n1 125786 KLSCRUCFJDORFA-UHFFFAOYSA-N 284.388 3.291 0 50 CGAA COc1ccc(CC(=O)Nc2cccc(C)c2)cc1 237869 BLFIUBIBZOIZMN-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA COc1cccc(N2CCN([C@@H]3CCC[C@@H](C)C3)CC2)c1 277025 HXEKKNXIQWDGBK-HZPDHXFCSA-N 288.435 3.396 0 50 CGAA COC(=O)[C@H]1Cc2ccc(cc2)CCc2ccc1cc2 409612 ZECYVXAHLVTAJE-KRWDZBQOSA-N 266.340 3.285 0 50 CGAA COc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1 498628 COTBDPHBVPAEOX-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA CC(C)(C)c1ccc(C(=O)O)c(Br)c1 1670910 ZLTIYXKXOZKGDG-UHFFFAOYSA-N 257.127 3.445 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1 2080132 NJMHKZSCCRDZAP-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA COc1ccc(-c2[nH]c3ccccc3c2CCN)cc1OC 4759559 DVZWARAGEKCJTH-UHFFFAOYSA-N 296.370 3.353 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1 6153783 YPNBUIKHAMSMBS-UHFFFAOYSA-N 291.253 3.004 0 50 CGAA c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1 6701905 IYXQDONPMWOHJU-UHFFFAOYSA-N 266.256 3.132 0 50 CGAA Cc1cccc(-c2nnc(-c3cccc(N)c3)o2)c1 6703485 UEJYWCWDGXIOAW-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA O=c1nc2ccc(Cl)cc2c(-c2ccccc2)[nH]1 8716765 DBKIXSRJBMRMMF-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA CC1=NN(C(=S)c2ccccc2)[C@@](C)(O)[C@H]1CC(C)C 22033949 FGFVWDTZEHIUHX-HOCLYGCPSA-N 290.432 3.424 0 50 CGAA CC(C)c1ccccc1OCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 106232840 WVMPJWPGJUHYSJ-OFQRWUPVSA-N 287.403 3.494 0 50 CGAA C/C=C(\C)CN1CC[C@@H](c2sccc2C)[C@H](O)C1 65409438 ALHSKZGKHRXJOO-BAXJGOPVSA-N 265.422 3.173 0 50 CGAA O=C(O)c1ccc(Oc2ccc(Br)cc2)nc1 22217143 XMNNOJOUWGQFLL-UHFFFAOYSA-N 294.104 3.335 0 50 CGAA C[C@@H]1CCC[C@@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2 89614 UDTAIPLUPFVHAC-QMTHXVAHSA-N 295.839 3.446 0 50 CGAA CCOc1ccc(CN2CCc3ncsc3C2)cc1F 425977716 MHCVGNPFQXEDNT-UHFFFAOYSA-N 292.379 3.239 0 50 CGAA COc1ccc2c(c1)CCC[C@H]2NC(=O)C1CCCC1 72446690 LSMXDGSYOOJMDK-MRXNPFEDSA-N 273.376 3.379 0 50 CGAA Cc1ccc(C(=O)N(C)[C@@H](C)c2c(C)n[nH]c2C)cc1C 215428724 BZYMANBWMBOVPJ-AWEZNQCLSA-N 285.391 3.477 0 50 CGAA Fc1ccc(N2CCO[C@H](c3ccc(F)c(F)c3)C2)nc1 253415489 KCLXRZQERQWQRI-AWEZNQCLSA-N 294.276 3.077 0 50 CGAA C[C@H](C1CCN(C[C@@H]2CC23CCC3)CC1)N1CCCC1 32587290 AYQMOFYUFAWQFU-WBVHZDCISA-N 276.468 3.373 0 50 CGAA Cc1ccc(C)c(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 225347902 BRKNSBOPQCPTQH-OFQRWUPVSA-N 257.377 3.151 0 50 CGAA CC[C@@H](O)Cn1nc(C)nc1-c1ccccc1C(F)(F)F 91486764 SPGYUKNUCPLFJS-SNVBAGLBSA-N 299.296 3.043 0 50 CGAA CCC[C@@H]1COCCN1C(=O)Nc1cccc(F)c1C 97785653 VTSUIGXJCUHGQW-GFCCVEGCSA-N 280.343 3.167 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1c(C)n(C)c2ccc(OC)cc12 97527858 WGTRLLVMYXODMT-ZDUSSCGKSA-N 298.386 3.286 0 50 CGAA CCCc1nnc(NCc2coc3ccccc23)o1 181674770 XSXLLBSDYMZLFK-UHFFFAOYSA-N 257.293 3.380 0 50 CGAA CCn1ccc(CN(C)[C@H](C)c2nc(C)sc2C)n1 244601869 DTDYLFPLZRQNNI-SNVBAGLBSA-N 278.425 3.169 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1ccc(N2CCCCC2)cc1 299766424 DAWIEMWAOBFNNU-INIZCTEOSA-N 284.403 3.468 0 50 CGAA O=C(Cc1ccncc1)N1CC[C@@H](C2CCCCC2)C1 584886411 LHMKZTYFJCKMSL-MRXNPFEDSA-N 272.392 3.053 0 50 CGAA Cc1ccc(CN[C@H]2CCSC2)c2cccnc12 670460750 CNYPRNKVXYCTBK-ZDUSSCGKSA-N 258.390 3.138 0 50 CGAA C=CC(=O)NC[C@H](c1ccccc1Cl)C(F)(F)F 1875375777 IDPLMBGCWXGLBH-SECBINFHSA-N 277.673 3.288 0 50 CGAA c1coc([C@@H]2C[C@H]2CNCc2ccc(OC3CC3)cn2)c1 1875405437 GFOFBYHSTGXRIS-BLLLJJGKSA-N 284.359 3.109 0 50 CGAA CN(C(=O)c1cccc(N)n1)c1ccc(C(C)(C)C)cc1 269715914 WEFSMHHHXMTKQC-UHFFFAOYSA-N 283.375 3.238 0 50 CGAA CC(C)c1cccc(NC(=O)c2ccncc2N)c1 134755242 OGTQWILJZXXFCS-UHFFFAOYSA-N 255.321 3.040 0 50 CGAA CC[C@H](C)[C@@H](C)C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 630328967 WATUKGIHTRGYCJ-IDTSFGKNSA-N 289.375 3.495 0 50 CGAA Cc1nn(C)cc1-c1csc(C2(Br)CC2)n1 408518972 NWBZXSOBDAUJPT-UHFFFAOYSA-N 298.209 3.236 0 50 CGAA COc1c(F)cc(NC(=O)Nc2ccc(O)cc2)cc1F 170600050 KHQMPAFSYMZHKC-UHFFFAOYSA-N 294.257 3.323 0 50 CGAA CC(C)[C@@H](C(=O)N1CCOc2ccccc21)c1cccnc1 636645030 XVZATANFDLVGNI-QGZVFWFLSA-N 296.370 3.247 0 50 CGAA CC(C)c1cc(C(=O)N2CCC(c3ccncc3)CC2)no1 192285965 FKWVBJUDWIPZOP-UHFFFAOYSA-N 299.374 3.213 0 50 CGAA Fc1cccnc1-c1nc(C2(c3ccncc3)CCC2)no1 664913141 POUPXNFQLGIAIM-UHFFFAOYSA-N 296.305 3.136 0 50 CGAA CCCCN(C(=O)c1cnc(O)[nH]1)C1CCCCCC1 1506421069 UGWHJSIIVWOIHE-UHFFFAOYSA-N 279.384 3.080 0 50 CGAA Cc1cc(C)c(Br)nc1Br 330979 ILHNZRHAVNCIFX-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA in-vitro Cc1ncc2c(n1)[C@@]1(CCCN(Cc3ccsc3)C1)CC2 1704308013 CHBHYECYAOOFMY-KRWDZBQOSA-N 299.443 3.327 0 50 CGAA Oc1ccc(-c2csc(-c3ccnc(O)c3)n2)cc1 578293262 LRQNSLFLXKKSHG-UHFFFAOYSA-N 270.313 3.283 0 50 CGAA Cc1ccccc1-c1nn2c(CC(C)C)nnc2s1 11278462 FBPAKFQLQFIIBU-UHFFFAOYSA-N 272.377 3.360 0 50 CGAA Cc1ccc2c(C)c(C(=O)N[C@H](CO)C(C)C)oc2c1C 11759118 VONVGVGZFICVRC-CQSZACIVSA-N 289.375 3.105 0 50 CGAA CCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1 15356898 BEISPIXDECVETD-UHFFFAOYSA-N 299.370 3.146 0 50 CGAA Cc1cc(C)n(-c2cc(Nc3cccc(F)c3)ncn2)n1 16310178 IRGVNIDWNSQKNC-UHFFFAOYSA-N 283.310 3.162 0 50 CGAA CCCCn1c(CO)cnc1SCc1ccccc1 16576953 OQTMQVGDJXMWFP-UHFFFAOYSA-N 276.405 3.468 0 50 CGAA COc1ccc(Cl)cc1CNC[C@H](O)c1ccccc1 19872467 OJKFIMNBRYKVMV-HNNXBMFYSA-N 291.778 3.172 0 50 CGAA FC(F)(F)CCOc1ccc(C(F)(F)F)nc1 169725757 NPLRYRGUNPIKPZ-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA CC[C@@H](Cc1ccccc1)c1nc(-c2ccncn2)no1 685006931 QYYWWDRALZIKJC-ZDUSSCGKSA-N 280.331 3.263 0 50 CGAA CO[C@@H]1CCC[C@H]1NCCCCCC(=O)OC(C)(C)C 903103467 IMVDQTFXGJAOSP-ZIAGYGMSSA-N 285.428 3.046 0 50 CGAA O=C(Nc1ccnn1C1CC1)N[C@@H]1CCCc2occc21 934513482 FZMHLDWVTJXTDV-GFCCVEGCSA-N 286.335 3.010 0 50 CGAA C[C@@H](c1ccccn1)N(C)Cc1ccc2c(c1)OCO2 225518130 WRFFWBRYUBSVGK-LBPRGKRZSA-N 270.332 3.003 0 50 CGAA CC(C)n1ccnc1CN1CCCCCCCC1=O 95497953 VNEBKELOQJMHMY-UHFFFAOYSA-N 263.385 3.147 0 50 CGAA CN(C/C=C/c1ccccc1)C[C@H]1CCCCN1C 952863009 UEMHYXPOHQCXSX-VGMNTSGFSA-N 258.409 3.116 0 50 CGAA Cc1c(CC(=O)O)cc(Br)cc1C(F)(F)F 1857783647 IXMLZUNBLICZLT-UHFFFAOYSA-N 297.070 3.403 0 50 CGAA Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1cccc(O)c1 2325749126 SVOHKFBRNNAFSW-JKSUJKDBSA-N 299.414 3.202 0 50 CGAA C=CC(=O)Nc1cc(-c2ccc(C(F)(F)F)cc2)no1 863971226 KCCOGUHKXQQDCR-UHFFFAOYSA-N 282.221 3.485 0 50 CGAA CC(C)c1ccc(OCC(=O)NCc2ccco2)cc1 128717 CBCCFRBXOZYUMB-UHFFFAOYSA-N 273.332 3.098 0 50 CGAA Clc1cccc(-c2nc(-c3cccnc3)no2)c1 199356 OCTTUKXGBNXOGQ-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA Brc1ccccc1OCCN1CCCCC1 227093 DVLYMWCRXBKSSB-UHFFFAOYSA-N 284.197 3.314 0 50 CGAA CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1 268731 IGSLFTSLFSAGHV-UHFFFAOYSA-N 257.337 3.500 0 50 CGAA CCCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 303178 MMUAIYMVFBSGJT-UHFFFAOYSA-N 283.331 3.073 0 50 CGAA O=C(O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1 324069 MSFMKNFGWZDNOE-UHFFFAOYSA-N 288.303 3.438 0 50 CGAA CC(=O)c1c(C)nc(Nc2nc3ccccc3o2)nc1C 1256297 ZBUBCNMREMTCNP-UHFFFAOYSA-N 282.303 3.181 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccnc3ccccc23)cc1 1233337 QUSRFZSAXQSDFQ-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA CC(C)Cn1c(-c2ccccc2F)n[nH]c1=S 2485048 VUZKKBHQANSPDM-UHFFFAOYSA-N 251.330 3.403 0 50 CGAA CCc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 2827788 LPHNLNYXXOFKBS-UHFFFAOYSA-N 283.371 3.286 0 50 CGAA Cc1ccc(SCC(=O)Nc2ccccc2O)cc1 2886204 QKIASQIVWKALSD-UHFFFAOYSA-N 273.357 3.431 0 50 CGAA Cc1cc(C)c(OCCOCCNC(C)C)c(Cl)c1 2981048 IBVXUYCEUAOXCK-UHFFFAOYSA-N 285.815 3.350 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1 4722581 DUMJNVRUHKJRDJ-STQMWFEESA-N 275.348 3.133 0 50 CGAA COCCOc1ccc(C(=O)Nc2cccc(C)c2)cc1 8723069 JHFNCIOUEVTDHG-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA COCc1ncc(CN(C)[C@@H]2CCCc3ccccc32)cn1 67909263 XVYQFDOKNWWOKX-QGZVFWFLSA-N 297.402 3.132 0 50 CGAA COC(=O)COc1ccc2cc(Br)ccc2c1 34936568 RTUAGHYUPYVOOK-UHFFFAOYSA-N 295.132 3.154 0 50 CGAA O=C(O)c1ccc2nc(/C=C/c3cncs3)oc2c1 439284660 ZORXDOSBZSNBHI-DUXPYHPUSA-N 272.285 3.153 0 50 CGAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)C1(c2ccccc2)CCOCC1 225272103 ZSGIIRQXTSYTKB-YQQAZPJKSA-N 299.414 3.040 0 50 CGAA COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](CCCCO)N2 196194535 ZUDQAMIEJMOPIY-UKPHBRMFSA-N 291.391 3.120 0 50 CGAA Cn1nccc1-c1ccc(-c2cc(C3CC3)ncn2)cc1 426536274 LGXPPVWTWNBMNB-UHFFFAOYSA-N 276.343 3.422 0 50 CGAA COC(=O)c1cc(F)cc(-c2ccccc2C(C)=O)c1 97757200 UQKZILQCXVLWPL-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA CCN(CC[C@@H](C)c1ccc(C)o1)Cc1nc(C)no1 97696303 JFDDCDGEKCDHLJ-LLVKDONJSA-N 277.368 3.295 0 50 CGAA CCOC(=O)c1cc2cc(Br)ccc2cn1 95496166 IKTCJOSCOWAUPT-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA CN(C)[C@@H]1CCCN(Cc2ccc(F)c(Cl)c2)CC1 97698815 HQSDBYGZHQWJEP-CYBMUJFWSA-N 284.806 3.395 0 50 CGAA Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1 96148232 UKTGGWKOFADYGQ-UHFFFAOYSA-N 256.334 3.212 0 50 CGAA Cc1nc(C)c(C)c(NCc2ccc3cc[nH]c3c2)n1 91518601 VOYNWSPYHDWEKQ-UHFFFAOYSA-N 266.348 3.495 0 50 CGAA CSCCc1nc([C@@H]2CCOC2)n(C2CCCCC2)n1 96166315 RGQQHYGIXPHOSZ-GFCCVEGCSA-N 295.452 3.193 0 50 CGAA CN(Cc1cnc2ccccc2n1)C[C@@H]1CCOC(C)(C)C1 97713664 FLWYDDKBZNBSTR-CQSZACIVSA-N 299.418 3.267 0 50 CGAA CSc1cccc(NC(=O)N2CCCCC[C@@H]2CO)c1 96140053 UNCBIDBZHGMFKZ-CYBMUJFWSA-N 294.420 3.177 0 50 CGAA CCCCOc1cc(O)cc(OC(F)(F)F)c1 261493468 BUELHYJOAGUDND-UHFFFAOYSA-N 250.216 3.470 0 50 CGAA C[C@@H](NC(=O)Cc1nc2ccccc2o1)C1=CCCCC1 827989643 IBBRMUHVXCVIRA-GFCCVEGCSA-N 284.359 3.375 0 50 CGAA COCC[C@@H]1CN(Cc2cccc3c(C)cccc23)CCO1 670434414 NZASUIKXYKUKAL-QGZVFWFLSA-N 299.414 3.386 0 50 CGAA Cc1ccc2c(c1)cc(CN1CCc3n[nH]c(C)c3C1)n2C 670452522 DCGZQMORMXTSRI-UHFFFAOYSA-N 294.402 3.077 0 50 CGAA CCc1nc(CNC(=O)NC[C@H]2CCC=CCCC2)co1 895219962 HMNKCNJBMOPJOW-ZDUSSCGKSA-N 291.395 3.173 0 50 CGAA c1ccc(CCC2CCN(Cc3ncccn3)CC2)cc1 191882234 WZAHOUSYJKWGEE-UHFFFAOYSA-N 281.403 3.321 0 50 CGAA CN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1O 72115609 JVALJLIHLSJDCM-OLZOCXBDSA-N 282.771 3.107 0 50 CGAA C[C@H](CO)CN1CCN(Cc2ccccc2)c2ccccc21 678045613 IEIOSYZTDDYAQY-INIZCTEOSA-N 296.414 3.142 0 50 CGAA CC[C@H](Nc1ccc(C(C)=O)cn1)[C@@H]1CCCCO1 585091324 KILGDQMNSHHQEH-KBPBESRZSA-N 262.353 3.044 0 50 CGAA C[C@H](C(=O)Nc1ccccn1)c1ccc(Cl)cc1 1348826309 YHPHVFKRXLSNBO-JTQLQIEISA-N 260.724 3.477 0 50 CGAA CC1(C)CCN(c2noc(-c3ccccc3)c2C(=O)O)C1 1704339189 DMNPMFWEUUWSDD-UHFFFAOYSA-N 286.331 3.276 0 50 CGAA CC(C)(C)[C@@H]1COC(c2nccc3ccccc23)=N1 216154408 YFSNGZCIVOUXHS-ZDUSSCGKSA-N 254.333 3.426 0 50 CGAA Nc1cc(C(F)(F)F)c(F)cc1Br 2541327 ZRMRCSMDONHRKT-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA in-vitro Brc1cnc2nc(-c3ccccc3)[nH]c2c1 8436334 UQEYLXNLWAHTFF-UHFFFAOYSA-N 274.121 3.387 0 50 CGAA in-vitro CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1O 18254720 HFSJXUVDOXWRGT-UHFFFAOYSA-N 286.114 3.424 0 50 CGAA in-vitro CN(CCC(=O)O)c1nc2cc(Cl)cc(Cl)c2o1 263432483 UCHHPHGPVIJCSM-UHFFFAOYSA-N 289.118 3.046 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 5471700 VRKQUKQNKQRDAE-UONOGXRCSA-N 289.375 3.387 0 50 CGAA COc1cc(/C=C/COC(=O)c2ccccc2)ccc1O 5999073 LAAPRQODJPXAHC-AATRIKPKSA-N 284.311 3.271 0 50 CGAA biogenic,in-vitro C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCCCC1 12380374 VZPQIHYXCLAENU-LLVKDONJSA-N 267.756 3.120 0 50 CGAA Cc1ccc(-c2nc3sccn3c2C=O)cc1C 12404837 ZKQUXIGLHOTDDL-UHFFFAOYSA-N 256.330 3.492 0 50 CGAA Cc1ccccc1CS(=O)(=O)Nc1ccc(F)cc1 16576947 JVVGYSJAAZTRQK-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA C[C@H]1[C@H](C)CCN1C(=O)c1cccc2cc(O)ccc12 631617219 MXUPWHWBOMVQNQ-NEPJUHHUSA-N 269.344 3.416 0 50 CGAA Cc1c(C(=O)O)cnc2ccc(Br)cc12 32099830 JWZOKLNGXQIFLK-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA in-vitro CC(C)(C)SCCNC(=O)Nc1ccccc1 2938304 RYUFPLZPGXGWDG-UHFFFAOYSA-N 252.383 3.340 0 50 CGAA C[C@@H](NCc1ccncc1Cl)c1ccc2c(c1)OCO2 182294871 YKMGWBVEHJASJT-SNVBAGLBSA-N 290.750 3.315 0 50 CGAA Cc1nc(CN[C@H]2CCc3c(O)cccc32)c(C)s1 336264372 MATYOHPIAMOYRG-ZDUSSCGKSA-N 274.389 3.243 0 50 CGAA O=C1C[C@@H](c2ccsc2)c2c(c3ccccc3oc2=O)O1 4754198 TWULITNQYTWZPF-NSHDSACASA-N 298.319 3.296 0 50 CGAA Fc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1 10312370 SGXDRXUVSBQZJR-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1 286812 QOTMSXYEJBWVMB-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA Cc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1 384947 LVLMYRQQASTJCA-UHFFFAOYSA-N 284.266 3.180 0 50 CGAA COc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 387165 ANPPNSBIBISRPH-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA CCc1cc2c(=O)c(-c3ccon3)coc2cc1OC 407201 BNTATZGFTZLJDS-UHFFFAOYSA-N 271.272 3.019 0 50 CGAA Cc1sc2ncnc(-n3nnc4ccccc43)c2c1C 465333 KVXCOGMABFRSFK-UHFFFAOYSA-N 281.344 3.042 0 50 CGAA CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(F)cc1 614966 NNSUIXLZZRLBDV-UHFFFAOYSA-N 287.400 3.319 0 50 CGAA CC1(C)C(=O)C2(CCCC2)C(=O)O[C@@H]1c1ccco1 616139 TYENMNXJLRIOAZ-LLVKDONJSA-N 262.305 3.033 0 50 CGAA O=C1OCC[C@H]1Sc1nc(-c2ccc(F)cc2)cs1 2199922 YYOLPCOSMFKHEX-LLVKDONJSA-N 295.360 3.357 0 50 CGAA CCOc1ccc2c3c(c(=O)oc2c1OCC)CCCC3 4195051 RLUPWMGTLHSBNG-UHFFFAOYSA-N 288.343 3.469 0 50 CGAA COc1ccc(OC)c2c(C)cc(N3CCCC3)nc12 4740896 BXONRSYYNDOLDK-UHFFFAOYSA-N 272.348 3.161 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccccc1Cl 4795513 GWTZBHJKEUEFMK-ZJUUUORDSA-N 281.739 3.170 0 50 CGAA CC[C@@H](NC(=O)c1c(C)noc1C)c1ccccc1 6727085 JNYHTMIRORHRNJ-CYBMUJFWSA-N 258.321 3.173 0 50 CGAA O=C(NC1CCCCC1)c1ccc(CN2CCCC2)cc1 10433827 VVUKXBZXYUOUEM-UHFFFAOYSA-N 286.419 3.345 0 50 CGAA O=C(Nc1cc(-c2cccc(F)c2)on1)C1[C@H]2CCC[C@H]12 225741699 CEHOVHWOQMJVKX-RYUDHWBXSA-N 286.306 3.465 0 50 CGAA Cc1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 103473850 GQWIEOGLASEJER-JYJNAYRXSA-N 257.377 3.232 0 50 CGAA O=C(CSCc1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101749795 QGJLBIKVHNMRFI-SOUVJXGZSA-N 275.417 3.225 0 50 CGAA CC(C)n1cc(NC(=O)c2ccccc2OC(F)F)cn1 66412394 ZYMSOWBQCUWCHN-UHFFFAOYSA-N 295.289 3.318 0 50 CGAA COc1cc(CN[C@H]2CCc3ccccc3C2)cc(OC)c1 23283006 YKNLGOPBXVCKRG-KRWDZBQOSA-N 297.398 3.351 0 50 CGAA COCCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 66129004 BCZTZXHNODXJCT-KRWDZBQOSA-N 296.370 3.290 0 50 CGAA COCC1(C(=O)NCc2csc3c2CCCC3)CCC1 65382688 ZIWYZJFCCJUSNP-UHFFFAOYSA-N 293.432 3.060 0 50 CGAA Nc1c(C(=O)c2ccncc2)sc2ccccc12 34508191 KHKBJJOKNPIWND-UHFFFAOYSA-N 254.314 3.110 0 50 CGAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCOCC1 64553620 FRLDZIAIOTZQRN-UHFFFAOYSA-N 292.766 3.136 0 50 CGAA CCCN(CC[C@@H](O)c1ccccc1)C[C@H]1CCCCO1 253417417 DRMWGAOOSWSWHZ-QZTJIDSGSA-N 291.435 3.391 0 50 CGAA CCc1ccccc1NC(=S)Nc1c(C)n[nH]c1C 2802154 MVIYUTDRUDOHLP-UHFFFAOYSA-N 274.393 3.398 0 50 CGAA CN(C(=O)Nc1ccccc1)[C@@H]1CCN(c2ccccc2)C1 71772212 LBAQFBUXGLQSKC-QGZVFWFLSA-N 295.386 3.429 0 50 CGAA CCc1nc(S[C@@H](C)c2nccn2-c2ccccc2)n[nH]1 376247658 ONBFUGJHJJXFPT-NSHDSACASA-N 299.403 3.406 0 50 CGAA C[C@@H]1C[C@H]1c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1 127853257 BOPOGXYKCMZOAC-ZWNOBZJWSA-N 298.342 3.460 0 50 CGAA Cc1cnccc1C(=O)N1CCN(C2CC2)c2ccccc21 335809815 YPCJWUJVQGKDML-UHFFFAOYSA-N 293.370 3.019 0 50 CGAA CCc1[nH]ccc1C(=O)N1C[C@H](C)Oc2cc(C)ccc21 286094127 MFWOMDDYNQILGH-LBPRGKRZSA-N 284.359 3.313 0 50 CGAA CC(C)n1ccc(C(=O)NCCSC2CCCCC2)n1 426573142 MQNIPGMKWHPESH-UHFFFAOYSA-N 295.452 3.260 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2CCc1ccc2ccccc2c1 263581553 XHYOIMAXJBCECE-KZNAEPCWSA-N 295.382 3.320 0 50 CGAA C/C=C(\C)CN1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N2 426544918 PCKWDLVGQMKGRX-PWTCPNTCSA-N 298.430 3.091 0 50 CGAA Cc1ccc(-c2noc([C@H]3CC34CCCCC4)n2)nn1 92036888 PDHPSTLMGQFABC-LLVKDONJSA-N 270.336 3.273 0 50 CGAA CCCO[C@@H](C)CNC(=O)Nc1ccc(F)c(F)c1F 97547729 VYBOZNIQTHUKDP-QMMMGPOBSA-N 290.285 3.041 0 50 CGAA COc1ccnc(NC(=O)Oc2ccc(C)cc2)c1 263623822 LAIOIMLOYWYRRS-UHFFFAOYSA-N 258.277 3.010 0 50 CGAA O=C(CCc1cn[nH]c1)N1CCCCC[C@H]1c1ccco1 629967991 XUUNKPJQCZITMY-AWEZNQCLSA-N 287.363 3.079 0 50 CGAA CC(C)CCCOc1nccc(Br)n1 725345432 PXJSPMKGARMNBY-UHFFFAOYSA-N 259.147 3.054 0 50 CGAA Cc1nccn1C[C@@H]1CCCN(CC2=CCCCC2)C1 670439148 CCPHDFAAJJIRMN-QGZVFWFLSA-N 273.424 3.404 0 50 CGAA CC(=O)N[C@@H](C)CC1=CCN(C/C=C/c2ccccc2)CC1 65384042 JTDANPXTQPPAMU-FSNWXROXSA-N 298.430 3.247 0 50 CGAA Oc1cc(Cl)cc(CNCc2cc(C(F)F)on2)c1 1875279067 NLBDBMKILPLXOR-UHFFFAOYSA-N 288.681 3.261 0 50 CGAA NC(=O)c1cc2cc(-c3ccccc3F)ccc2[nH]1 1875359503 GCFWGCGXIRLGSA-UHFFFAOYSA-N 254.264 3.073 0 50 CGAA CC[C@H](OC1CCCCC1)c1nc(-c2ncccn2)no1 952845856 YFNGZFVDYPZFFQ-LBPRGKRZSA-N 288.351 3.327 0 50 CGAA CCc1ccc(CNCc2cc3cc(OC)ccc3[nH]2)nc1 952869690 LHWBXYXLTKKDFP-UHFFFAOYSA-N 295.386 3.424 0 50 CGAA O=C(Nc1ccc2c(c1)NCCC2)[C@@H]1CC1(Cl)Cl 170676994 SDJLTYYSUYWATF-JTQLQIEISA-N 285.174 3.177 0 50 CGAA O=C(Nc1cscc1Cl)c1snnc1C1CC1 636438213 RFNNWSXIBJURBP-UHFFFAOYSA-N 285.781 3.383 0 50 CGAA CO[C@H](C)[C@@H](C)Sc1n[nH]c(-c2ccccc2F)n1 585133057 POURXHZXZWOQAX-RKDXNWHRSA-N 281.356 3.126 0 50 CGAA CCc1cccc(OCCN(C)c2noc(C(C)C)n2)c1 1704329734 BZKYHMARAGLIOY-UHFFFAOYSA-N 289.379 3.271 0 50 CGAA Cn1ncc(Cl)c1-c1cc(C(=O)O)sc1Cl 116445943 KSDVSQFPKDKYHR-UHFFFAOYSA-N 277.132 3.154 0 50 CGAA in-vitro NC[C@@H]1CCCCN1C(=O)c1cc(Cl)sc1Cl 130985239 JLQUSVWSBNPRQF-ZETCQYMHSA-N 293.219 3.008 0 50 CGAA O=C(c1c(O)cccc1F)N1CC[C@H]1c1cccs1 1772814173 MRQLBXAXZIXQEY-JTQLQIEISA-N 277.320 3.180 0 50 CGAA CCOc1ccc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1 1772702178 PXIUBRHGOLVHAL-UWWQBHOKSA-N 297.398 3.051 0 50 CGAA O=C1C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C1 13600680 OYKOHBSCVHNWPT-CALCHBBNSA-N 251.329 3.422 0 50 CGAA Cc1ccc(C)c(NS(=O)(=O)Cc2ccccc2F)c1 16577303 ADOPWKQYLJXKDN-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA c1ccc(CCN2CCn3c(nc4ccccc43)C2)cc1 19855511 NIJYVTVCOJZSGS-UHFFFAOYSA-N 277.371 3.095 0 50 CGAA CC(C)n1c(SCCC(=O)O)nc2ccccc21 169679675 JUTALSFGQMPUPH-UHFFFAOYSA-N 264.350 3.184 0 50 CGAA CCc1ccc(-c2nccn2[C@@H]2CCN[C@H](CC)C2)nc1 1857706085 JKDOSVHAALJMAV-HUUCEWRRSA-N 284.407 3.211 0 50 CGAA O=C(O)c1cccc2cccc(Br)c12 134472 DMEZDDHJCUHENA-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro C[C@H](CN(C)C[C@H](O)c1ccccc1)c1ccccc1 3680954 ZKISNMZYDPWJGZ-QAPCUYQASA-N 269.388 3.456 0 50 CGAA COc1ccc(-c2cn3cccc(C)c3n2)cc1F 356587 IZWGAOFKZCCRIH-UHFFFAOYSA-N 256.280 3.457 0 50 CGAA CN(CC[C@H]1CCOC1)Cc1ccc2ncccc2c1 670453903 AVZXCMNNILYALQ-AWEZNQCLSA-N 270.376 3.093 0 50 CGAA Cc1cc(C)nc(Nc2nc3ccccc3s2)n1 53232 PLHCEZLRRVUOQJ-UHFFFAOYSA-N 256.334 3.447 0 50 CGAA Cc1cc(C)c2c(C)nn([C@@H]3CCOC(C)(C)C3)c2n1 119067 SMMWUKIJPMYOMY-CYBMUJFWSA-N 273.380 3.487 0 50 CGAA CCN(CC)C[C@H]1CCc2c(c3ccccc3n2C)C1=O 198401 WZSGZOWAGWFZKL-CYBMUJFWSA-N 284.403 3.265 0 50 CGAA biogenic Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 362423 XJEXFWQYVFZWLG-CYBMUJFWSA-N 255.317 3.401 0 50 CGAA COc1ccc(CCNC(=O)CCCc2ccccc2)cc1 458087 OGAFYCVELKMZTQ-UHFFFAOYSA-N 297.398 3.377 0 50 CGAA Cc1ccc(OC(=O)c2cc(=O)c3ccccc3o2)cc1 468797 FIDBTHOZYNCBLM-UHFFFAOYSA-N 280.279 3.321 0 50 CGAA COc1cccc(C(=O)NC2CCCCCC2)c1OC 496464 RZUUAEZSJGITJN-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA CN(C)c1ccc(-c2ccnc(N3C[C@H]4CC[C@H]3C4)n2)cc1 2356149346 WEQIMXFYFBSPIZ-BBRMVZONSA-N 294.402 3.198 0 50 CGAA Cc1ccc(F)c(C(=O)Nc2noc(C3CC3)n2)c1Cl 2356163379 ASAYIPOGAXDVKM-UHFFFAOYSA-N 295.701 3.300 0 50 CGAA C[C@@H]1C[C@](O)(c2ccccc2)[C@H](C)CN1C(C)(C)C 4020001 WAYZJBMQUCOOHW-CKEIUWERSA-N 261.409 3.403 0 50 CGAA S=C(NCCSc1ccccn1)Nc1ccccc1 4893494 LUURYSDLVJLEPN-UHFFFAOYSA-N 289.429 3.160 0 50 CGAA Cc1ccc([C@H](C)NS(=O)(=O)c2ccccc2)cc1C 6730028 GGVMTHHLRKWNNU-AWEZNQCLSA-N 289.400 3.343 0 50 CGAA C[C@H](CN1CCN(C)CC1)c1ccc(C(F)(F)F)cc1 225719534 ROLNLIWWMRHTLN-GFCCVEGCSA-N 286.341 3.056 0 50 CGAA Nc1c(C(=O)Nc2ccccc2F)sc2ncccc12 8788342 KBEKJRMJALNPOA-UHFFFAOYSA-N 287.319 3.270 0 50 CGAA O=C(NCc1cccnc1)c1cccc(-c2ccco2)c1 20999465 FRTUDXMJSCFKKM-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA Cc1ccc2oc(-c3ccc(F)c(CO)c3)nc2c1 67559601 FDVWNARRZZSPOR-UHFFFAOYSA-N 257.264 3.435 0 50 CGAA C[C@@H]1CN(c2ccc(F)cn2)C[C@@H](c2ccsc2)O1 252499949 SJVIKIADCLFBFS-MFKMUULPSA-N 278.352 3.249 0 50 CGAA COCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1C 25310043 KENWVVAAZKYOJX-KRWDZBQOSA-N 296.370 3.208 0 50 CGAA COC[C@@H](c1ccccn1)N(C)c1nc2ccccc2o1 1506421506 HENBIMFNHIADJX-AWEZNQCLSA-N 283.331 3.047 0 50 CGAA C[C@@H](C(=O)N[C@H]1CCN(c2ccccc2)C1)c1ccccc1 123486904 OXIPPSJUIJZEID-WBVHZDCISA-N 294.398 3.185 0 50 CGAA COc1cc(C(C)=O)ccc1OCCCN1CCCCC1 4869348 IZGZRFNYYLYUFY-UHFFFAOYSA-N 291.391 3.153 0 50 CGAA Cc1oc2ccccc2c1CN[C@H]1CCC(=O)NC12CCC2 283097366 SPQMALLONRLGRD-INIZCTEOSA-N 298.386 3.032 0 50 CGAA CCc1cc(N[C@H](C)Cc2ncccc2C)n2nccc2n1 72134737 GBAVXJPXXCROIQ-CYBMUJFWSA-N 295.390 3.038 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3cc[nH]c3)cc2)c1C 360952382 ZOQGYWWLTIFLMF-UHFFFAOYSA-N 280.331 3.070 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1ncccc1Cl 336121114 XSSZRZABXSZLEE-SNVBAGLBSA-N 272.735 3.326 0 50 CGAA CC(C)(C)CC(=O)N1CCCN2c3ccccc3C[C@H]2C1 336449200 FVRUEIUOPITFRG-HNNXBMFYSA-N 286.419 3.086 0 50 CGAA CCC1(CO)CCN(C(=O)C2=Cc3ccccc3[C@H]2C)CC1 242263359 XYJUDLJVDCNBGS-CQSZACIVSA-N 299.414 3.198 0 50 CGAA O=C(Nc1ccncc1)N1CCC[C@H](Nc2ccccc2)C1 131775178 HRVVZXYXICGXRZ-INIZCTEOSA-N 296.374 3.190 0 50 CGAA c1ccc2nc(N[C@@H]3COCC[C@@H]3OCC3CC3)ccc2c1 222557557 WTYIALOFBDZWJH-SJORKVTESA-N 298.386 3.231 0 50 CGAA CN(C)[C@H]1CCCCN(c2nc3ccccc3s2)C1 82109145 SGQIHDILMAUWQV-LBPRGKRZSA-N 275.421 3.217 0 50 CGAA Cc1ccsc1-c1nccn1[C@@H]1CC(=O)N(C(C)C)C1 82146608 NIDREUMRXYLTRH-GFCCVEGCSA-N 289.404 3.102 0 50 CGAA O=C(NCc1ncc[nH]1)N(Cc1ccccc1)C1CCCC1 426430949 DUZNZHQPEIRVNI-UHFFFAOYSA-N 298.390 3.064 0 50 CGAA Cc1cccc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)c1F 179953851 BQZAUVDCBWCNTQ-LBPRGKRZSA-N 292.354 3.167 0 50 CGAA Cc1cccc([C@H](Nc2nccc(C)n2)C2CC2)n1 95354281 RMHUSAWKVATJCC-CQSZACIVSA-N 254.337 3.052 0 50 CGAA C[C@@H](CNc1ccncc1Cl)c1nccs1 182669099 AUXZTRXRFGQDIN-QMMMGPOBSA-N 253.758 3.407 0 50 CGAA CCC[C@@H]1CCCCN1C(=O)Nc1cnc(CC)nc1 183326169 XLXDTUTWXIYZIV-CYBMUJFWSA-N 276.384 3.226 0 50 CGAA COc1cc(C(C)=O)ccc1O[C@@H](C)c1nnc(C)s1 252500441 SVSFLOOAJMBWLM-VIFPVBQESA-N 292.360 3.198 0 50 CGAA Oc1cccc(C2CCN(Cc3nccs3)CC2)c1 252482045 CXCXIVQAMQPOHW-UHFFFAOYSA-N 274.389 3.228 0 50 CGAA CCN1C[C@@H](CNc2ccnc3c(C)c(C)ccc23)CC1=O 823102370 GJQHCRPWBHUMIW-CQSZACIVSA-N 297.402 3.132 0 50 CGAA OCc1ncccc1-c1ccc(CN2CCCCC2)cc1 585133985 UIHNKRKBEVKHFX-UHFFFAOYSA-N 282.387 3.227 0 50 CGAA CN(Cc1ccsc1)[C@H]1CCN(c2ccccc2)C1 952978443 ZPPDNGYKCJXRKL-INIZCTEOSA-N 272.417 3.459 0 50 CGAA C=CC(=O)Nc1cnc2cc(OC)c(OC)cc2c1Cl 1775997305 GGICPIZKCUZALU-UHFFFAOYSA-N 292.722 3.030 0 50 CGAA CC(C)c1noc([C@@H](C)N2CCC([C@H]3CCCO3)CC2)n1 189243803 ONXNKBPACLAUFP-TZMCWYRMSA-N 293.411 3.145 0 50 CGAA CCO[C@@H]1CCCN(c2ncc(C(F)(F)F)s2)C1 302777465 PMMZOZILJLCDRU-MRVPVSSYSA-N 280.315 3.167 0 50 CGAA O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc2ccccc2c1 222090173 KQNKONMOCCQGRV-ROUUACIJSA-N 294.398 3.196 0 50 CGAA C[C@H](NC[C@@]1(O)CCC[C@H]1C)c1cc2cnccc2o1 668196423 LYRZZLZYDKTUIZ-WQGACYEGSA-N 274.364 3.030 0 50 CGAA CNc1ccnc(NC[C@@]2(c3ccccc3)CC2(C)C)n1 1506414725 TVGXWGHVKCLSBB-QGZVFWFLSA-N 282.391 3.298 0 50 CGAA CCC(=O)NCc1nc2ccccc2n1Cc1ccccc1 5545720 FEIIIGHSNBCMHG-UHFFFAOYSA-N 293.370 3.111 0 50 CGAA CC(C)c1ccc(O[C@@H](C)C(=O)NCc2ccco2)cc1 12383023 KRPAZNADWLGSPG-ZDUSSCGKSA-N 287.359 3.487 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1 12756404 YLGYIESQJHBETP-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA Cc1ccc(CNC(=O)c2cc(F)ccc2F)cc1 16495203 GGMIRQDNJYDINY-UHFFFAOYSA-N 261.271 3.203 0 50 CGAA CCc1ccccc1NS(=O)(=O)Cc1ccccc1F 16578629 LIRJRMPVYHEBGR-UHFFFAOYSA-N 293.363 3.330 0 50 CGAA CC1(C)CC[C@@H](N2CCCN(Cc3ccccn3)CC2)C1 1857671619 LOQFAPODVJBNRZ-QGZVFWFLSA-N 287.451 3.168 0 50 CGAA CN(C)c1ccccc1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875244665 YPYACMZXYKGFMC-HNNXBMFYSA-N 280.371 3.023 0 50 CGAA O=C(C(c1ccccc1)c1ccccc1)N1CCCC1 236878 WQFRTVPKNHJRJS-UHFFFAOYSA-N 265.356 3.441 0 50 CGAA in-vitro COC(=O)[C@@H](C)n1c(Cc2ccccc2)nc2ccccc21 452165 HRTDMTXPCNWYGQ-CYBMUJFWSA-N 294.354 3.361 0 50 CGAA CCOc1ccccc1OCCOc1cccc(C=O)c1 2985118 USKBBGZPFGUFOR-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA CC[C@H](NC(=O)Nc1ccc(F)cn1)c1nc(C)cs1 122764413 IYSIXEIHSFBLCS-JTQLQIEISA-N 294.355 3.258 0 50 CGAA Clc1ccc([C@H]2CCCN2c2ncnc3n[nH]cc23)cc1 342825936 NCYZPQWRHYMPFS-CYBMUJFWSA-N 299.765 3.348 0 50 CGAA CC[C@H](NC(=O)N1CC[C@H](C)[C@@H](OC)C1)c1cccs1 252039961 ZIBNNRYHRWJAJN-AVGNSLFASA-N 296.436 3.266 0 50 CGAA COc1cc([C@H](C)NC[C@@H](C)c2nccs2)ccn1 252488964 JCYQRLZKOKPNKB-MNOVXSKESA-N 277.393 3.001 0 50 CGAA Cc1ccccc1NC(=O)NCCc1ccccc1 171107 BBKSUNJHJDFRRN-UHFFFAOYSA-N 254.333 3.359 0 50 CGAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccccc2)no1 35511326 WBPDBZHMKXUJRL-CQSZACIVSA-N 271.320 3.352 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 5132697 XAPZHPUZKSDDBG-UHFFFAOYSA-N 291.372 3.058 0 50 CGAA C[C@H](Cn1ccnc1)NCc1ccccc1C(C)(F)F 2325773815 HURABMAJFNXLCB-GFCCVEGCSA-N 279.334 3.173 0 50 CGAA Cn1ccc(-c2noc(C[C@@H]3CCC34CCC4)n2)c1 2325788910 RCWALEMKJYHHQE-LBPRGKRZSA-N 257.337 3.198 0 50 CGAA CO[C@H]1CC[C@@H]1CC(=O)Nc1ccc2nscc2c1 2325805649 ZKMSRIUXNTVJHO-RNCFNFMXSA-N 276.361 3.050 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc(C)cc1 30160 ZCOLMLNPDWQIEC-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc2ccccc2c1 50627 NNTGSYBESMEOAN-CVEARBPZSA-N 295.338 3.445 0 50 CGAA Cc1cc(OCC(=O)NC2CCCC2)cc(C)c1Cl 146562 LOOMXVOOADAMGI-UHFFFAOYSA-N 281.783 3.394 0 50 CGAA CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 1514049 CUDQWBOIFZQZIO-CYBMUJFWSA-N 296.370 3.467 0 50 CGAA COc1ccc([C@@H](CC(=O)O)c2ccc(F)cc2)cc1 2442354 UCLJFGSDWVZMEH-HNNXBMFYSA-N 274.291 3.441 0 50 CGAA CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1 2863324 ODJLSCFRUNIAJB-UHFFFAOYSA-N 281.768 3.048 0 50 CGAA CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)on2)cc1 3909103 PKWVXVLUJVOJQK-UHFFFAOYSA-N 286.331 3.328 0 50 CGAA aggregator Cc1nc(C)c(-c2csc(Nc3ncccn3)n2)s1 4011580 TYZBDOQASLMQPK-UHFFFAOYSA-N 289.389 3.417 0 50 CGAA Cc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1C 4484402 VPJCAIVHLPWMGB-GUYCJALGSA-N 297.354 3.470 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2ccccc2F)cc1 4814387 AZUZJHVSCLDWEO-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA O=C(CCSc1ccc(Cl)cc1)Nc1nncs1 4834712 OOQVUMWVPWZWPN-UHFFFAOYSA-N 299.808 3.312 0 50 CGAA O=c1cc(CSc2ccc(Cl)cc2)[nH]c(=S)[nH]1 6493891 YWBVXRBPAQCKNG-UHFFFAOYSA-N 284.793 3.378 0 50 CGAA CCOc1ccc(CNC(=O)c2ccccc2C)cc1 10448408 QVFORODXUBFKLV-UHFFFAOYSA-N 269.344 3.324 0 50 CGAA COCCOc1ccccc1C(=O)Nc1ccc(F)cc1 8722982 JUBYHEMLXFGOFJ-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA COc1cc2c(cc1OC)CN(C[C@H]1C[C@H]3C=C[C@H]1C3)CC2 100419540 OUVTTZYPTUFMRA-OFQRWUPVSA-N 299.414 3.274 0 50 CGAA CCN(CCO)CCc1ccc(-c2ccccc2)cc1 20775304 XLOCENXOYJQOBN-UHFFFAOYSA-N 269.388 3.210 0 50 CGAA CCOc1ccccc1CN(Cc1nc[nH]c1C)C1CC1 55042014 HYLZWRUURZFTDV-UHFFFAOYSA-N 285.391 3.281 0 50 CGAA Cc1cccc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c1 100564934 VIEVMJRONBXSCS-OLZOCXBDSA-N 275.735 3.017 0 50 CGAA CNc1ncccc1CN(C)CCOc1cc(C)ccc1C 55242893 AZNFXHOQLREMOQ-UHFFFAOYSA-N 299.418 3.251 0 50 CGAA CO[C@@H]1C[C@@H]2C[C@H](NCc3ccc(F)cc3)C[C@@H]2C1 424250373 BOJWJKWQABKLAX-SDSIWUNFSA-N 263.356 3.119 0 50 CGAA O=C(O)c1ccccc1CN1CCC[C@@H]1c1ccccn1 67675523 DNEVIFGYEVVRTR-MRXNPFEDSA-N 282.343 3.117 0 50 CGAA COc1cc(OCc2ccccc2)ccc1C(C)=O 337368 BMMMQCKSIJBHKA-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA biogenic C[C@H]1CCCC[C@H]1CNc1ccc(CNC(N)=O)cc1 152876372 AERWBHRPYVJPIM-JSGCOSHPSA-N 275.396 3.093 0 50 CGAA O=C(CC1CC1)N1CCC[C@@H]1CCc1ccccc1 363214019 OMNARHJTTKCSQV-MRXNPFEDSA-N 257.377 3.410 0 50 CGAA CC(C)[C@H](CC(=O)N1CC[C@H](N)C[C@@H]1C)c1ccccc1 236644636 AFPJFODFZUXUKY-XIRDDKMYSA-N 288.435 3.155 0 50 CGAA CC(C)c1noc(-c2cn(CCC3CCCCC3)nn2)n1 72174047 FASRXKJCODJIQC-UHFFFAOYSA-N 289.383 3.422 0 50 CGAA C1=C(c2ccccc2)CCN(Cc2cnn3cccnc23)C1 215323059 AFHYOZHSZHATER-UHFFFAOYSA-N 290.370 3.019 0 50 CGAA OCC[C@@H](CNC1CC2(CCC2)C1)c1ccccc1 448078750 WEQCIYFGNRILMR-HNNXBMFYSA-N 259.393 3.075 0 50 CGAA CC(C)c1ncc(CN(C)[C@H](C)c2nccs2)cn1 215278850 ZZOOTZWXOXDFBL-LLVKDONJSA-N 276.409 3.250 0 50 CGAA Clc1ccsc1-c1nn2c(C3CC3)nnc2s1 71746977 SYKPTBQFLCHXQM-UHFFFAOYSA-N 282.781 3.445 0 50 CGAA C[C@@H](C(=O)Nc1ccc2c(c1)CCCN2)c1cccnc1 179034603 LJHBNFDYVCVFFC-GFCCVEGCSA-N 281.359 3.182 0 50 CGAA c1ccc(COCCc2ncnc3sccc23)cc1 91664372 HYBFJNWWVWSXJP-UHFFFAOYSA-N 270.357 3.451 0 50 CGAA C[C@H](c1cccc(-c2cnc3[nH]cnc3c2)c1)N(C)C 96136055 UVQGDCXDUHVEJJ-LLVKDONJSA-N 266.348 3.248 0 50 CGAA CSCCCNC(=O)Nc1cc(C)nn1[C@@H](C)C1CC1 95506180 HTJMTMJCUQKLAT-NSHDSACASA-N 296.440 3.037 0 50 CGAA Cc1cccnc1C[C@@H](C)N(C)CCCc1cccnc1 252497001 PXHAJSMMMNUXOS-MRXNPFEDSA-N 283.419 3.281 0 50 CGAA Fc1cccc(C2(CN[C@H]3CCCOC3)CCCC2)c1 534668504 QNZULVWVQQRREG-INIZCTEOSA-N 277.383 3.406 0 50 CGAA O=C(Cc1c(F)cccc1Cl)N1C[C@@H]2CCC[C@H]1C2 584885121 FYAPQWGHRWRVFE-MNOVXSKESA-N 281.758 3.423 0 50 CGAA Cc1nc(C)c(CN[C@@H](c2ccccc2)c2cnc[nH]2)s1 1875285556 QQQRAUOXIFYYGJ-INIZCTEOSA-N 298.415 3.362 0 50 CGAA Cc1cscc1C(=O)Nc1cnoc1C(C)C 1353790173 ULFCVRJICTZPNY-UHFFFAOYSA-N 250.323 3.420 0 50 CGAA CCS[C@@H]1CCCC[C@H]1NCc1ncc(C)o1 170605266 ZGDRPWXZVGUTBD-VXGBXAGGSA-N 254.399 3.137 0 50 CGAA C[C@@H]1C[C@H]1c1nc([C@@H](NC(=O)OC(C)(C)C)C2CC2)no1 221764156 NVRYYPPXKJSANG-IEBDPFPHSA-N 293.367 3.169 0 50 CGAA CCOC(=O)c1csc(C2CCN([C@H](C)CC)CC2)n1 192848987 PLLNKRMDJHQLAW-LLVKDONJSA-N 296.436 3.298 0 50 CGAA C[C@@H](CCc1ccc(-c2ccnn2C)cc1)CC(=O)O 657203052 WMUCYKASRXYZMZ-LBPRGKRZSA-N 272.348 3.131 0 50 CGAA O=C(NCc1c(F)ccc2nc[nH]c12)c1ccoc1C1CC1 585128738 MISYSHBPSMHTGV-UHFFFAOYSA-N 299.305 3.102 0 50 CGAA c1cn(-c2ccc(-c3nccn3C3CC3)cc2)cn1 1875246330 LUALEGUPKLMWIL-UHFFFAOYSA-N 250.305 3.071 0 50 CGAA O=C(c1sc2cc(F)ccc2c1Cl)N1CCOCC1 198882 ZYNLYTBYJCUYRU-UHFFFAOYSA-N 299.754 3.166 0 50 CGAA O[C@@H]1CCC[C@@]12CCCN(Cc1ccc(Cl)cc1)C2 1704349855 KSWGLFPBHJJNPY-CVEARBPZSA-N 279.811 3.467 0 50 CGAA C[C@@H](CCO)CN[C@H](C)C1(c2ccccc2)CCC1 1616182503 WRLQBCQQVIXSIT-LSDHHAIUSA-N 261.409 3.105 0 50 CGAA C[C@@]1(CO)CCN(c2ccc3cnc(Cl)cc3c2)C1 1875269414 VVLUOVPADDTFIY-OAHLLOKOSA-N 276.767 3.097 0 50 CGAA CC(C)CCCN1CCC(c2ccn(C)c(=O)c2)CC1 1772810697 OLVKAKDLQVKSNU-UHFFFAOYSA-N 276.424 3.001 0 50 CGAA OCc1nc2ccc(-n3ccnc3[C@@H]3CC=CCC3)cc2[nH]1 1772810680 OAUQWHJZGGHUOZ-GFCCVEGCSA-N 294.358 3.065 0 50 CGAA CCCCSc1nc(-c2ccccc2)cc(=O)[nH]1 5130227 JBWROMWAZIXUDZ-UHFFFAOYSA-N 260.362 3.329 0 50 CGAA C[C@@H]1CCCN(C(=O)c2cc(Br)cs2)C1 16604228 BFLGBMHFHZYYQC-MRVPVSSYSA-N 288.210 3.383 0 50 CGAA CCCCNC(=O)c1sc(-c2cccnc2)nc1C 16648405 BPECLVCBYSEEPU-UHFFFAOYSA-N 275.377 3.043 0 50 CGAA c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2 16696635 JLOAJISUHPIQOX-UHFFFAOYSA-N 295.411 3.135 0 50 CGAA in-vitro c1ccc2oc(N3CCC[C@@]4(CCc5c[nH]nc54)C3)nc2c1 1857691119 ZILCHFGDFOFYCU-QGZVFWFLSA-N 294.358 3.035 0 50 CGAA Fc1cccc2ccc(-c3nccn3C[C@H]3CCCO3)nc12 1857691475 MSKHNKDXHIQYSY-CYBMUJFWSA-N 297.333 3.416 0 50 CGAA Cc1nc(Cc2ccc3nc(C)[nH]c3c2)n(C(C)(C)C)n1 1857737051 VDERKUZAHPLVSO-UHFFFAOYSA-N 283.379 3.117 0 50 CGAA c1cc(-c2nc([C@H]3CCCNC3)no2)ccc1OC1CCC1 842669561 PFFKRHXYXIHJEQ-ZDUSSCGKSA-N 299.374 3.135 0 50 CGAA Cc1ccc(-c2csc3ncnc(NCCO)c23)cc1 1840706 ZMVMDSFJQIKJQO-UHFFFAOYSA-N 285.372 3.071 0 50 CGAA CC[C@@H](C)NC(=O)Nc1nc(-c2sccc2C)ns1 154228446 WJBHOZWURGTJRM-MRVPVSSYSA-N 296.421 3.495 0 50 CGAA Cc1ccccc1[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 263721120 BBETYWCQVRUHFY-CYBMUJFWSA-N 278.359 3.260 0 50 CGAA CC1(C)C(NC(=O)Cc2ccccc2Cl)C1(C)C 857461028 UDHLVLUHQADQGZ-UHFFFAOYSA-N 265.784 3.433 0 50 CGAA C=CC(=O)N[C@@H](C)[C@H](C)c1ccccc1C(F)(F)F 1262555785 IORGDWURZKVTKV-UWVGGRQHSA-N 271.282 3.500 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2)no1 35511325 WBPDBZHMKXUJRL-AWEZNQCLSA-N 271.320 3.352 0 50 CGAA Cc1ccccc1CN1CCC[C@H](c2ccnn2C)C1 363213061 HRRKAVGXYNFVLO-INIZCTEOSA-N 269.392 3.108 0 50 CGAA CC[C@@]1(C)C[C@@](CC(=O)O)(c2ccccc2OC)CCO1 201916 ABEPXOJALBDJMU-DLBZAZTESA-N 292.375 3.387 0 50 CGAA COc1cc2c(cc1OC)CC1(CCCCC1)N=C2 322074 NSUKRNCLWZDHMG-UHFFFAOYSA-N 259.349 3.382 0 50 CGAA biogenic NC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 437530 HFFMSNNVCLFDRM-CYBMUJFWSA-N 260.724 3.098 0 50 CGAA COc1ccccc1NC(=O)N1CCc2ccccc21 451821 HAYWFJVGFLPGPT-UHFFFAOYSA-N 268.316 3.290 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N1CCCC[C@H]1C 475067 NRSYXPSNYPQSDX-HIFRSBDPSA-N 261.365 3.245 0 50 CGAA CCCCCCc1nnc(NC(=O)OCC)s1 2493540 NKFNZRXJUMUUDU-UHFFFAOYSA-N 257.359 3.229 0 50 CGAA Cc1cccc(C[C@@H]2CC(=O)N(C3CCCCC3)C2=O)c1 2874600 YSETTXKTZRIJTR-OAHLLOKOSA-N 285.387 3.245 0 50 CGAA COc1cccc2c(O)nc(C(Cl)(Cl)Cl)nc12 3194948 FZQKJIKWJCYNSE-UHFFFAOYSA-N 293.537 3.171 0 50 CGAA O=C1C[C@H](c2nc3ccccc3[nH]2)CN1c1ccccc1F 4033420 ZVDSZFVFPVPBJL-NSHDSACASA-N 295.317 3.223 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(F)c2)c(OC)c1 6642053 PXUAMDTZKXYDIJ-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2cc(C)ccn2)c1 6714861 ZHYWGSWNSVAEGJ-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA Cc1cc(S(=O)(=O)NC(C)(C)C)c(C)cc1Cl 6728597 MALHYZJPICKTQV-UHFFFAOYSA-N 275.801 3.034 0 50 CGAA C[C@H](O)CNc1nc2ccccc2nc1-c1ccccc1 6743729 XIQNSIJKQLDSNC-LBPRGKRZSA-N 279.343 3.090 0 50 CGAA CCOc1cccc(C[C@@H]2C(=O)Nc3ccccc32)c1OC 101016013 GISJTAHXBIQYPI-AWEZNQCLSA-N 297.354 3.372 0 50 CGAA Cc1ccccc1CN(Cc1cnc[nH]1)CC(C)C 55211275 GEUGBEISJVDSFF-UHFFFAOYSA-N 257.381 3.376 0 50 CGAA Fc1ccc(CN2CCCN3CCC[C@H]3C2)c2ncccc12 247562742 ZJJMWIRUPUQSAH-HNNXBMFYSA-N 299.393 3.044 0 50 CGAA CC(=O)CCC(=O)N(C)Cc1ccccc1OCC(C)C 55255908 BHCKLJRQZOVWKK-UHFFFAOYSA-N 291.391 3.049 0 50 CGAA COc1ccc(CCCNC(=O)c2cccc(C)c2)cc1 10542254 RIPDLBGAZOFOFU-UHFFFAOYSA-N 283.371 3.366 0 50 CGAA C[C@H](Cc1ccccn1)N(C)Cc1ccc(Cl)o1 216099316 JMNFGFYMTDUGKZ-LLVKDONJSA-N 264.756 3.391 0 50 CGAA Cc1cc(NCc2cc3ccccc3o2)n2nccc2n1 72475215 NVHPBHHUPWXWMB-UHFFFAOYSA-N 278.315 3.396 0 50 CGAA O=C(NCCc1cc2ccccc2[nH]1)N[C@@H]1C[C@H]2CC[C@H]1C2 333395719 DPKRYGUAZDCLDG-RVSPLBMKSA-N 297.402 3.198 0 50 CGAA C[C@@H]1CCCC[C@@H]1OCCN1CCS[C@H](C)[C@H]1C 240897267 IRRIGORCGFNXCU-TUVASFSCSA-N 271.470 3.408 0 50 CGAA OCc1ccc(-c2ccc(CN3CCCC3)cc2)cc1 426511710 PZFFAZCMSVNTNZ-UHFFFAOYSA-N 267.372 3.442 0 50 CGAA C[C@H](c1ccc(-c2cc(O)ncn2)cc1)N1CCCC1 426623348 RLQOBPZAEPWDQM-GFCCVEGCSA-N 269.348 3.006 0 50 CGAA CCn1cc(-c2ccc(-c3ccnn3C)cc2)c(C)n1 426490642 UMSWEZPTEDJZJN-UHFFFAOYSA-N 266.348 3.279 0 50 CGAA Clc1c(-c2nc([C@H]3CCOC3)no2)[nH]c2ccccc12 96141479 GRMVNGBTNBEZSN-QMMMGPOBSA-N 289.722 3.375 0 50 CGAA CSc1cccc(-c2ccc(CC(N)=O)cc2)c1 96152067 LEHMNQHRTKOMLC-UHFFFAOYSA-N 257.358 3.103 0 50 CGAA CC(C)n1ccnc1[C@@H]1CCCN(c2ncccc2F)C1 95379502 ODXLNSJSXJABDF-CYBMUJFWSA-N 288.370 3.382 0 50 CGAA CSc1cccc(CN(C)CC[C@H]2CCCN2C)c1 244626573 FOELPTMOVUWTAX-OAHLLOKOSA-N 278.465 3.325 0 50 CGAA C[C@@H]1CN(C(=O)[C@H]2CCCOC2)CC[C@H]1c1ccccc1 246735144 HXCOQXAEQBIJIR-HYVNUMGLSA-N 287.403 3.065 0 50 CGAA CC(=O)N=c1nc(-c2ccccc2)n(-c2ccccc2)s1 254735137 QYXWHMDYMVPARY-UHFFFAOYSA-N 295.367 3.048 0 50 CGAA CCC1=NO[C@H](CN(C)Cc2cc(-c3ccccc3)no2)C1 252489012 JDQFELKNDHIMJQ-HNNXBMFYSA-N 299.374 3.328 0 50 CGAA COCC1(CNC(=O)[C@@H]2C(C)=C2c2ccccc2)CCCC1 534588649 CFTGFERLKBKEPJ-QGZVFWFLSA-N 299.414 3.413 0 50 CGAA CCn1ccc2cc(C(=O)N3CCC4(CCO4)CC3)ccc21 299787198 ZTLKQWXBVVSCJD-UHFFFAOYSA-N 298.386 3.056 0 50 CGAA CN(C)[C@@H](C(=O)N1CCCCCCC1)c1ccc(F)cc1 823646317 YMSIKKKFRUXPRB-MRXNPFEDSA-N 292.398 3.221 0 50 CGAA CC[C@H](NC(=O)c1ccccn1)c1nc(C)c(C)s1 822668925 YLNCUOLDVZWICP-NSHDSACASA-N 275.377 3.036 0 50 CGAA Cc1ccccc1C1(NC(=O)c2cnc(C(C)C)nc2)CC1 584900139 GHGSDJZZROENOF-UHFFFAOYSA-N 295.386 3.328 0 50 CGAA O=C(C[C@@H]1OCc2ccccc21)Nc1ccc(F)cc1 1349332789 MUGSJJCYUXFLHU-HNNXBMFYSA-N 271.291 3.426 0 50 CGAA c1ccc(-c2nc3ccccc3n2C2CCNCC2)nc1 57801109 HTCBYSACEQRCDN-UHFFFAOYSA-N 278.359 3.023 0 50 CGAA Cc1cnccc1CNC(=O)N[C@H]1CCC[C@@H](C)CC1 276240453 BFDSTQQDWLCADD-DOMZBBRYSA-N 275.396 3.158 0 50 CGAA CCc1ccnc(C(=O)Nc2cnn([C@H](C)C3CC3)c2)c1 186429269 OMZZNLGKYSOQRM-LLVKDONJSA-N 284.363 3.064 0 50 CGAA CC(C)Cc1cc(C(=O)OC2CCCCCC2)[nH]n1 170593099 UJJWZGMYLVYGGC-UHFFFAOYSA-N 264.369 3.488 0 50 CGAA c1ccc2c(c1)CCC[C@@H]2OCCCNc1cnccn1 170654433 HANIITAFXUTYFW-INIZCTEOSA-N 283.375 3.373 0 50 CGAA CSC[C@@H](C)C(=O)N(C)c1cc(C2CCCCC2)[nH]n1 584907087 IHQCHHJIPXLGBJ-LLVKDONJSA-N 295.452 3.419 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN[C@@H]2CCOC2)o1 225501842 HCGQBJBJNPYKMN-GFCCVEGCSA-N 275.323 3.273 0 50 CGAA Cc1occc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1 147464195 BVZQPCFGIUCUSN-UHFFFAOYSA-N 279.679 3.192 0 50 CGAA CN(Cc1ccoc1)Cc1ccnc2ccccc12 216345894 YIGYUMQBFZEBPS-UHFFFAOYSA-N 252.317 3.460 0 50 CGAA CCSCc1nnc2sc(-c3ccc(F)cc3)nn12 1772491449 UZIDFRVZTHDDQR-UHFFFAOYSA-N 294.380 3.245 0 50 CGAA CCCn1c2ccccc2c2nnc(SC)nc21 5050473 YENKLDBKXLNEIU-UHFFFAOYSA-N 258.350 3.111 0 50 CGAA O=C(C1CCCC1)N1CCO[C@H](CCc2ccccc2)C1 11843003 WKHLRVDFRNNLSH-QGZVFWFLSA-N 287.403 3.037 0 50 CGAA CCc1c(O)nc(S[C@@H](C)CC)n([C@H](C)CC)c1=O 16513966 ZNXMRWUEYRYFSC-ZJUUUORDSA-N 284.425 3.373 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(C(=O)O)c2cc[nH]c2c1 16697221 LXZJJEUIQUAFCF-UHFFFAOYSA-N 276.292 3.213 0 50 CGAA CN(C)CCN(Cc1ccccc1)Cc1ccsc1 19636173 JVEVXLFKSUHZHM-UHFFFAOYSA-N 274.433 3.312 0 50 CGAA Fc1cccc(CN2CCN(Cc3ccccc3)CC2)c1 19537102 ZNKGOVPCHWWYBM-UHFFFAOYSA-N 284.378 3.144 0 50 CGAA CCOc1ccc(CN2CC[C@@H](N(CC)CC)C2)cc1 174299058 BOUQWKOODASGBM-MRXNPFEDSA-N 276.424 3.001 0 50 CGAA CN(CCc1ccc(Cl)cc1)Cc1ccc(C(=O)O)o1 724885597 VLOZMIXQLBAEAH-UHFFFAOYSA-N 293.750 3.306 0 50 CGAA O=C(NCCOc1ccccc1)c1ccccc1Cl 3163406 PJFLHVNVGIBCBQ-UHFFFAOYSA-N 275.735 3.149 0 50 CGAA FC(F)(F)c1noc(CN2CCCc3ccccc3C2)n1 2100539705 VCICJLPHXSWZGG-UHFFFAOYSA-N 297.280 3.037 0 50 CGAA Cc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 147008 IUGMVGXCHOHAQU-UHFFFAOYSA-N 269.300 3.019 0 50 CGAA CCCc1nnc(NC(=O)c2cc3ccccc3o2)s1 148970 JPGVTYLCXGSNFX-UHFFFAOYSA-N 287.344 3.489 0 50 CGAA O=C(COc1ccc(Cl)cc1)Nc1ccc(F)cc1 256637 AJJVRGHKJNVQTQ-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA CCCN(CCC(=O)Nc1cccc(OC)c1)CC1CC1 2760452 SJFXQAKUIFCGIT-UHFFFAOYSA-N 290.407 3.146 0 50 CGAA C[C@H](NC(=O)C(=S)NC1CCCCC1)c1ccccc1 4808694 AYYGVUWJXPZEGG-LBPRGKRZSA-N 290.432 3.114 0 50 CGAA Cc1ccc2c(NC(=O)c3cccnc3)cccc2n1 4939713 HIXLPYPPECQUER-UHFFFAOYSA-N 263.300 3.191 0 50 CGAA COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 6703274 SXNUPMGPZHBSFW-UHFFFAOYSA-N 298.273 3.329 0 50 CGAA Cc1ccccc1-c1cc(=O)c2cc(N)ccc2o1 9573770 YWLUUVOYBHIVEY-UHFFFAOYSA-N 251.285 3.351 0 50 CGAA biogenic CCOC(=O)c1sc(-c2cccc(OC)c2)nc1C 36532711 BNPZQHUVQCFSMJ-UHFFFAOYSA-N 277.345 3.304 0 50 CGAA Cc1cccc(C(=O)CC(=O)c2cc(C)ccc2O)c1 102736937 OOIMPQUJERWQAD-UHFFFAOYSA-N 268.312 3.465 0 50 CGAA C[C@@H](NC(=O)CCc1ccncc1)C1=CCCCC1 215978271 KCJLCJNQZZMDNJ-CYBMUJFWSA-N 258.365 3.019 0 50 CGAA C=Cc1cccc(CN2CCC[C@@H](CCNC(C)=O)C2)c1 67541928 SFKSDMLXVFOLPO-KRWDZBQOSA-N 286.419 3.068 0 50 CGAA CCc1c(C(=O)N[C@@H](C)Cc2cc(C)n[nH]2)csc1C 67851659 VBNXOXAIHBSTDJ-VIFPVBQESA-N 291.420 3.011 0 50 CGAA CN(Cc1ccc2ccn(C)c2c1)C[C@@H]1CCCCO1 216428671 JNRMQSJTVNSMRU-INIZCTEOSA-N 272.392 3.179 0 50 CGAA CSc1ccccc1C(=O)N[C@@H]1COC2(CCCC2)C1 219938928 MHIWRQAKGCYIAG-LBPRGKRZSA-N 291.416 3.240 0 50 CGAA O=C(c1cnc(Cc2ccc(F)cc2)s1)N1CCCC1 334235316 QOIJTBFNDBWIKW-UHFFFAOYSA-N 290.363 3.109 0 50 CGAA Cc1cncc(CN2CCC[C@@](O)(c3ccccc3)CC2)c1 377685099 XTZBIOCADDHOML-IBGZPJMESA-N 296.414 3.264 0 50 CGAA C[C@H]1C[C@@H](CN)CN1c1nc(-c2ccc(F)cc2)cs1 335010314 WUPKPOKTGIHKGY-QWRGUYRKSA-N 291.395 3.123 0 50 CGAA CCc1ccccc1OC1CN(c2ccc3cc[nH]c3n2)C1 72420085 BFYRGHFZAPKHSK-UHFFFAOYSA-N 293.370 3.393 0 50 CGAA CCCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)cc1 426490001 AKEKBBWLAKHYRO-UHFFFAOYSA-N 297.354 3.265 0 50 CGAA CC[C@@H](Nc1nc(C)nc2sccc12)c1ccnn1C 95392882 GCVCATFFDTZNBL-LLVKDONJSA-N 287.392 3.296 0 50 CGAA CCOC(=O)c1cnc2cc(Br)ccc2c1 91692628 NCEAPXMAJIWHHN-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA CC(C)c1ocnc1C(=O)N[C@@H]1CCc2ccccc2C1 584892514 TXWDYTUJPMYQSR-CQSZACIVSA-N 284.359 3.085 0 50 CGAA CC(C)N(C(=O)CS[C@H]1CCO[C@@H]1C)c1ccccc1 163570816 OJDONGOKTJPMKL-HIFRSBDPSA-N 293.432 3.339 0 50 CGAA c1cc([C@H]2CCCCO2)oc1CN1CCc2nocc2C1 670434589 ZGGKDARINYUVJA-OAHLLOKOSA-N 288.347 3.068 0 50 CGAA CN(Cc1cc2ccccc2[nH]1)C(=O)C1[C@H]2CCC[C@H]12 685939614 JBRVJQXGTONWEI-KBPBESRZSA-N 268.360 3.172 0 50 CGAA Cc1ccc(-c2noc([C@@H]3C[C@H]3c3cncn3C)n2)c(F)c1 1875274971 HWUSXILPNCJONU-VXGBXAGGSA-N 298.321 3.189 0 50 CGAA Oc1ccc(CN2CC[C@H](c3ccco3)C2)cc1F 892018346 AFPRKWFVIKASJA-LBPRGKRZSA-N 261.296 3.114 0 50 CGAA C=CC(=O)NC[C@H](CCCOC)c1ccc(Cl)cc1 1346090291 DEHNFQKBTCYFSO-ZDUSSCGKSA-N 281.783 3.152 0 50 CGAA Cc1cc(N[C@@H]2CCC[C@H]2N(C)C)nc2ccccc12 1506401422 RCTFNGYMNZNHKZ-HZPDHXFCSA-N 269.392 3.438 0 50 CGAA Cc1nc(C(C)C)oc1CN=c1[nH]c2ccccc2o1 408518681 UMQKWDQCQSQNKX-UHFFFAOYSA-N 271.320 3.282 0 50 CGAA COc1cc(NC(=O)c2csnc2C)ccc1Cl 194891578 QUYYKHGBDUEOJM-UHFFFAOYSA-N 282.752 3.366 0 50 CGAA Cc1cccc(NC(=O)N2CCCC[C@@H]2Cn2cccn2)c1 584907867 XHAOCCGDZDXFEN-MRXNPFEDSA-N 298.390 3.278 0 50 CGAA Cc1ccc(/C=C/C(=O)Nc2ccc(C)cn2)cc1 473923 SWKLVYVOGOKWIU-CSKARUKUSA-N 252.317 3.350 0 50 CGAA CCn1ccc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 1616036664 QUIXGXJKCFPNFP-GFCCVEGCSA-N 279.384 3.018 0 50 CGAA Fc1ccc([C@@H]2C[C@@H](c3ccco3)n3ncnc3N2)cc1 13131879 MRLNLYJELGMQKU-STQMWFEESA-N 284.294 3.157 0 50 CGAA aggregator Cc1c(NCc2ccc3c(c2)OCCO3)cccc1C(=O)O 16578221 QKGYIWRDVROKAN-UHFFFAOYSA-N 299.326 3.077 0 50 CGAA CCCC[Sn](Cl)(Cl)Cl 169743070 YMLFYGFCXGNERH-UHFFFAOYSA-K 282.186 3.442 0 50 CGAA COC1(c2noc(C3(c4ccccc4)CC3)n2)CCC1 225600305 PZOJRIFZRCVWQB-UHFFFAOYSA-N 270.332 3.175 0 50 CGAA Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 230111721 KQHKZGCBDAXSEP-GZBFAFLISA-N 299.418 3.286 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)c1sc2ncccc2c1N 10011060 KAUCNKXWOPNSCX-UWVGGRQHSA-N 289.404 3.282 0 50 CGAA Cc1ccn(-c2ccc(NC(=O)C3CCCC3)cc2)n1 4779427 ODEMCOCNZMECGP-UHFFFAOYSA-N 269.348 3.309 0 50 CGAA CC(C)C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 108576 RHULAPDDXSSSOI-UHFFFAOYSA-N 281.315 3.484 0 50 CGAA O=C1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)N1 163607 FKGZGLJTVBJZBZ-OAHLLOKOSA-N 257.720 3.102 0 50 CGAA O=C(NCc1cccnc1)Nc1cccc(C(F)(F)F)c1 177955 POSOYXRVEBJTBQ-UHFFFAOYSA-N 295.264 3.422 0 50 CGAA C[C@@H](Cc1cccc(C(F)(F)F)c1)NC[C@@H]1CCCO1 214006 QOCWURXZTFVSCH-FZMZJTMJSA-N 287.325 3.405 0 50 CGAA COC(=O)c1sc2nc(-c3ccccc3)nc(N)c2c1C 229684 FSLQHCYKGRNOJD-UHFFFAOYSA-N 299.355 3.036 0 50 CGAA CCC(CC)C(=O)Nc1cc(OC)ccc1OC 341683 QNODVLAAVLBUPY-UHFFFAOYSA-N 251.326 3.079 0 50 CGAA CCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC 407278 YLTIMYOBCHMPFR-UHFFFAOYSA-N 281.311 3.426 0 50 CGAA biogenic c1coc(-c2ncc(-c3ocnc3CC3CC3)cn2)c1 2356141805 QHUBCGUWSPYKBH-UHFFFAOYSA-N 267.288 3.344 0 50 CGAA Cc1coc2c(C)c3oc(=O)c(CC(=O)O)c(C)c3cc12 4044111 ZOOJCXUILZIBLD-UHFFFAOYSA-N 286.283 3.092 0 50 CGAA biogenic Cc1cc(NC(=O)CCSc2ccccc2)no1 4384613 CORNQJPLMVSSJQ-UHFFFAOYSA-N 262.334 3.104 0 50 CGAA CC(C)CC[C@H](CCC(=O)O)NC(=O)c1ccccc1 6667632 GPCWENSYPZPPTI-CQSZACIVSA-N 277.364 3.086 0 50 CGAA C[C@H](CN(C)CC[C@@H]1CCCCN1C)c1nccs1 344371247 FLWZGJUBMGLTBT-KGLIPLIRSA-N 281.469 3.053 0 50 CGAA Cn1ccc2c(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)cccc21 101651747 NMRZIXUNKGHCDF-MELADBBJSA-N 280.371 3.120 0 50 CGAA Fc1ccc(C[C@H]2CN(C3CCCC3)CCO2)cc1 20993469 DPTVIKKQOQCWOX-INIZCTEOSA-N 263.356 3.012 0 50 CGAA CC(C)CO[C@@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248329661 DRANDGZSHGCCKP-ZOMKSWQUSA-N 281.440 3.379 0 50 CGAA CC(=O)OCC12c3ccccc3[C@@H]3C1[C@H]3c1ccccc12 101043438 PIMAQRGXPYBCAP-YXWAVELNSA-N 276.335 3.360 0 50 CGAA COc1ccc(-c2noc(-c3ncccc3C)n2)c(OC)c1 20917417 WSQQDSUKRRLRRA-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCSc2ccc(F)cc21 302820647 YRPUUDLWNACQHW-QRTLGDNMSA-N 265.353 3.135 0 50 CGAA CCOC(=O)c1nnsc1Sc1ccc(C)cc1 167595 MWHIDOPFTHEXBV-UHFFFAOYSA-N 280.374 3.174 0 50 CGAA c1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1 1229356 HPMXEBPOHLVJNH-UHFFFAOYSA-N 294.442 3.483 0 50 CGAA Cc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1 1395012 IVQVXCSNUVRUNJ-UHFFFAOYSA-N 278.311 3.117 0 50 CGAA Cc1ccc(C(C)C)c(OCC(=O)NCc2cccnc2)c1 2983426 HTAQPFMSIVLNCO-UHFFFAOYSA-N 298.386 3.209 0 50 CGAA COc1cccc(C(=O)N2c3ccccc3C[C@@H]2C)c1OC 70707925 DUASSVALGWFFOK-LBPRGKRZSA-N 297.354 3.295 0 50 CGAA COC(=O)c1cc(-c2ccccn2)nc2ccccc12 5930154 AOEHEEXIDPQKCG-UHFFFAOYSA-N 264.284 3.083 0 50 CGAA CS[C@@H]1CCCCN(c2nccc(C(F)(F)F)n2)C1 154664255 PFSJGABYYXFFKN-SECBINFHSA-N 291.342 3.217 0 50 CGAA Oc1nc(C(Cl)(Cl)Cl)nc2ccsc12 32256589 JVNIAAAUYMXSRS-UHFFFAOYSA-N 269.540 3.224 0 50 CGAA CC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCS1 174216272 CZSGKWFARNKZIT-CYBMUJFWSA-N 282.384 3.431 0 50 CGAA CCn1cc(-c2ccc(Br)cc2)cn1 72209975 OYVXRZFNWKKKRQ-UHFFFAOYSA-N 251.127 3.333 0 50 CGAA Cc1sccc1C(=O)N1CCC[C@H]1c1cccnc1 336247728 XAWMNHNALDSROJ-AWEZNQCLSA-N 272.373 3.429 0 50 CGAA Cn1cc2c(n1)CCC[C@H]2Nc1ccc(C(F)(F)F)cn1 336401179 PGLFEDVJJLLITB-LLVKDONJSA-N 296.296 3.323 0 50 CGAA COc1ccc(-c2cncc(C(=O)N[C@@H](C)C3CC3)c2)cc1 177055965 CXXQZNVEJJJMPV-LBPRGKRZSA-N 296.370 3.286 0 50 CGAA CC1(C)CC[C@@H](c2nc(-c3nccc4[nH]ccc34)no2)O1 289263324 RAQQWTWOYYZIAH-NSHDSACASA-N 284.319 3.243 0 50 CGAA Cc1ccc(-c2cc(C(=O)N3CCCC3)ccn2)c(F)c1 426612177 AQVZKJFHEDPMOE-UHFFFAOYSA-N 284.334 3.432 0 50 CGAA CC(C)Nc1ccc(C[C@@H]2COc3ccccc3C2)nn1 92099953 LOROYBLIEWNUAK-CYBMUJFWSA-N 283.375 3.091 0 50 CGAA Cc1nn(C)cc1CN1C[C@H](c2ccccc2)C(C)(C)C1 92063467 DPSRAUALZPMBLS-QGZVFWFLSA-N 283.419 3.354 0 50 CGAA CCCO[C@H](C)c1ncnn1Cc1ccc(Cl)cc1 91965769 OAELWYGZXNBLJN-LLVKDONJSA-N 279.771 3.467 0 50 CGAA N[C@@H]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1 334823471 DBZQLAGWGILJSQ-MRXNPFEDSA-N 295.386 3.309 0 50 CGAA Oc1cc(N2CCC[C@H](c3ccc(Cl)cc3)C2)ncn1 825534519 WWKTZYPJDRBILG-LBPRGKRZSA-N 289.766 3.220 0 50 CGAA C=CC(=O)NCc1ccc([C@H](F)C(F)(F)F)cc1 1776006851 XEUHGBVASBMCOP-NSHDSACASA-N 261.218 3.062 0 50 CGAA NCC[C@@H]1CN(C(=O)[C@@H]2CC23CCCC3)c2ccccc21 1342304175 YSLHMGUOEIOGSA-HIFRSBDPSA-N 284.403 3.046 0 50 CGAA COCCOc1cc(Cl)cc(Br)c1 74937856 AKOBSOUCNKTKLZ-UHFFFAOYSA-N 265.534 3.128 0 50 CGAA in-vitro Cc1ccc(Oc2cc(C(C)C)nc(C(C)C)n2)c[n+]1[O-] 170601910 JEAYSKUANAKVCF-UHFFFAOYSA-N 287.363 3.458 0 50 CGAA O=C(CC1CSC1)Nc1nc2ccsc2s1 585089491 RDTRZWSDPMZEOY-UHFFFAOYSA-N 270.404 3.049 0 50 CGAA CC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C 97758755 AUEAYGQPKNZEGB-UHFFFAOYSA-N 277.364 3.403 0 50 CGAA in-vitro CC(C)[C@H]1CCCCN1C(=O)CCc1ccccn1 172195024 DVYKBRPMNSSMHT-OAHLLOKOSA-N 260.381 3.051 0 50 CGAA Cc1nc([C@H]2CCCN2C(=O)C[C@@H](C)C(C)(C)C)no1 408101706 RQLXONYNJURWGF-ZYHUDNBSSA-N 279.384 3.114 0 50 CGAA C[C@H](OC(=O)c1cscn1)c1ccc(Cl)cn1 225447520 VJVZKUATQJHKDE-ZETCQYMHSA-N 268.725 3.110 0 50 CGAA O=C(Nc1ccc(Cl)cc1-n1cccn1)c1cccnc1 191507378 YYVJNZBEFCQNDU-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA C[C@H](NCc1ncnn1-c1ccccc1)C(C)(C)C(F)F 657993853 LYFINCQUYMDSDW-NSHDSACASA-N 294.349 3.037 0 50 CGAA CO[C@@H](C)c1ccc(-c2cc(N)nc(SC)n2)cc1 1506417592 APZVDCOCPGDATA-VIFPVBQESA-N 275.377 3.155 0 50 CGAA CCCc1cnc(N2CCC[C@@]3(CCC[C@H]3OC)C2)nc1 1704333187 XUVAPXGRHAKXIC-WBVHZDCISA-N 289.423 3.215 0 50 CGAA NC1(CNCc2csc(-c3ccco3)n2)CCCCC1 1615162662 BORWZJNSIKTUGW-UHFFFAOYSA-N 291.420 3.154 0 50 CGAA Cc1nc(C)c(C(=O)Nc2ccc(F)cc2)s1 5183477 GURKKZIFIIGZDX-UHFFFAOYSA-N 250.298 3.151 0 50 CGAA CC(=O)O[C@@H](C(=O)N[C@H](C)c1ccccc1)c1ccccc1 5675323 YVRMVDWMTYROHT-CXAGYDPISA-N 297.354 3.168 0 50 CGAA Cc1cccc(C(=O)N2C[C@H](C)C(=O)Nc3ccccc32)c1 15671175 GTJUTFZZDMPMGH-ZDUSSCGKSA-N 294.354 3.230 0 50 CGAA CC(=O)N1CCN(CCCCCCC=C(C)C)CC1 19633478 SZSIJYCNISFJQS-UHFFFAOYSA-N 266.429 3.067 0 50 CGAA CN(CCC[C@H]1CCCO1)c1cnc2ccccc2n1 1857666254 XNHSIPXSFJAWQM-ZDUSSCGKSA-N 271.364 3.025 0 50 CGAA Cc1c(C(=O)O)sc2ncnc(N3CCCC[C@H]3C)c12 109848 OWFSMYUADCOWLZ-MRVPVSSYSA-N 291.376 3.077 0 50 CGAA Fc1cccc(Oc2nc(Cl)nc(Cl)n2)c1 2544767 POKWKMCRFXFTIO-UHFFFAOYSA-N 260.055 3.110 0 50 CGAA in-vitro CCn1nnc(C)c1CN[C@@H](C)c1cccc(C)c1C 449140165 MNFSMMSOLRTKCN-ZDUSSCGKSA-N 272.396 3.074 0 50 CGAA Cc1c(F)ccc2sc(NC(=O)[C@]3(C)CCCO3)nc12 164961445 LPQDILAEXJNNQA-AWEZNQCLSA-N 294.351 3.251 0 50 CGAA CC[C@H](NC(=O)c1ccccc1O)c1ccccc1 1125017 CCKMCUUAZUYUCJ-AWEZNQCLSA-N 255.317 3.273 0 50 CGAA C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)C1CCCCCCC1 263507640 MMBLZSBLQXEDOA-GXTWGEPZSA-N 281.396 3.059 0 50 CGAA CC(C)NC[C@H](O)COc1ccccc1-c1ccccc1 12382635 ABMCIRKIKYQIOE-INIZCTEOSA-N 285.387 3.091 0 50 CGAA CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 30658 VXSKWDQFWQTRKZ-ZDUSSCGKSA-N 283.327 3.295 0 50 CGAA Cc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1 120972 IELHHUQOWPJWAQ-UHFFFAOYSA-N 288.159 3.406 0 50 CGAA CCOc1ccc(NC(=O)COc2ccccc2)cc1 123405 CQBKLBZNUXIHRN-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA CCOC(=O)[C@@H]1CCCN(Cc2ccc(C)cc2C)C1 241034 OGTUGMNLNCGVAM-MRXNPFEDSA-N 275.392 3.079 0 50 CGAA COc1ccc(CNCc2cccs2)cc1OC 360132 WISANEWFZGRLER-UHFFFAOYSA-N 263.362 3.055 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C)c1 397897 OIDLWOZQUQGXCG-QWHCGFSZSA-N 275.348 3.133 0 50 CGAA CCc1cc(C(=O)COc2ccccc2F)c(O)cc1O 458740 UIPCORYGHWFKKA-UHFFFAOYSA-N 290.290 3.061 0 50 CGAA COC(=O)c1ccccc1NC(=O)Nc1ccccc1F 462833 UGKNFZOTOBVEPM-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA CC(C)(C)c1cc(NC(=O)c2cccs2)no1 1053602 WKOYGICWXHCJHQ-UHFFFAOYSA-N 250.323 3.286 0 50 CGAA O=C1N2CCCc3cccc(c32)[C@@]12Nc1ccccc1S2 1079497 RTPJIANPZOSOFC-KRWDZBQOSA-N 294.379 3.350 0 50 CGAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(C=O)cc2)cc1 2513458 TVIQMFUFYVSKIE-ZDUSSCGKSA-N 268.312 3.458 0 50 CGAA Cc1cnc(NC(=O)c2ccc3ncsc3c2)s1 2627273 QNPFXHHZBJPNFT-UHFFFAOYSA-N 275.358 3.314 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C)c1 2754827 TUVXBGLHYWSPRR-ZIAGYGMSSA-N 287.359 3.217 0 50 CGAA CC1=C(C)C[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](C(=O)O)C1 4724208 ZGBLTHFVCZYUPH-KBPBESRZSA-N 291.322 3.211 0 50 CGAA O=C(NC1CCCCCC1)C(=S)NC1CCCCC1 4826010 FCRHAILQRHDOBX-UHFFFAOYSA-N 282.453 3.075 0 50 CGAA CC1CCN(C(=S)Nc2ccc(F)cc2)CC1 8830298 CSJXZIYTOPXCEY-UHFFFAOYSA-N 252.358 3.254 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c1 100983224 FNSZCPQXGQUMFX-OLZOCXBDSA-N 289.762 3.326 0 50 CGAA Cc1cccnc1C[C@H](C)N[C@H](C)c1nc(C(C)C)no1 20455996 NKDNGRPRIYOTSF-QWHCGFSZSA-N 288.395 3.178 0 50 CGAA Cc1ccccc1[C@@H]1C[C@H](C)N(CCCC(=O)O)C1 151037000 VANHTFJPWGVERT-UONOGXRCSA-N 261.365 3.038 0 50 CGAA Cc1cccnc1NC(=O)NCC1CCCCCC1 331981508 MOTMASWWPDTOMI-UHFFFAOYSA-N 261.369 3.482 0 50 CGAA Cc1ccc2c(c1)c(CNC1Cc3ccccc3C1)nn2C 65404924 HNRZACBQGVCQHV-UHFFFAOYSA-N 291.398 3.139 0 50 CGAA CC(=O)c1ccc2nc(Br)sc2c1 38219114 CBHZUGGQNGVHTN-UHFFFAOYSA-N 256.124 3.261 0 50 CGAA Cc1ccoc1CNC[C@H]1CCO[C@@H]1C(C)(C)C 328618567 DWJLJJVMFCBPDT-OCCSQVGLSA-N 251.370 3.129 0 50 CGAA COc1cc(CNC(=O)C2CCCC2)ccc1OC(C)C 72117217 WTJLGTMQBVAOMZ-UHFFFAOYSA-N 291.391 3.289 0 50 CGAA Cc1cc([C@H](C)NCc2c3c(nn2C)CCCC3)c(C)o1 361004917 STKNQVPJZRIMQY-LBPRGKRZSA-N 287.407 3.360 0 50 CGAA CCc1ccc(CN2CCC[C@H](C(=O)c3ccccn3)C2)o1 214952514 KJOGYVSASUVHHD-AWEZNQCLSA-N 298.386 3.332 0 50 CGAA CCc1cnccc1[C@H](C)NC(=O)NCc1occc1C 489924262 FJEPSHANYXEOOA-LBPRGKRZSA-N 287.363 3.106 0 50 CGAA c1ccc2c(c1)OC[C@@H]2CNCc1scnc1C1CC1 342415857 FLTQYIJNMBHNBV-LBPRGKRZSA-N 286.400 3.286 0 50 CGAA c1ccc(CN2CC[C@H]3Nc4ccccc4[C@@H]3C2)cc1 137857324 DAFWBWMYCWYNEC-FUHWJXTLSA-N 264.372 3.470 0 50 CGAA Clc1cnccc1N1CC[C@@H](CNc2ccccn2)C1 176893809 LVMADRMBYQDHHX-LBPRGKRZSA-N 288.782 3.068 0 50 CGAA CCc1nc(NCCCOC)c2c3c(sc2n1)CCC3 41090168 AJSHLVVZVHOHTJ-UHFFFAOYSA-N 291.420 3.191 0 50 CGAA c1ccc(-n2nc([C@H]3CCOC3)nc2-c2ccoc2)cc1 97655468 QQPUIRFXEXLHOG-LBPRGKRZSA-N 281.315 3.031 0 50 CGAA CCN1CCN([C@@H](C)c2ccc(Br)cc2)CC1 149773835 NCEDUXLAFWXGSE-LBPRGKRZSA-N 297.240 3.148 0 50 CGAA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(c1ccc(F)cc1)N2 334160715 KZWGGQJZIFUNTH-BDJLRTHQSA-N 291.370 3.402 0 50 CGAA CCCCOc1ccc(NC(=O)NC2CCOCC2)cc1 95511155 WGZNDNDXAGCOKM-UHFFFAOYSA-N 292.379 3.166 0 50 CGAA CCc1ccc2occ(C(=O)N3C[C@H](F)[C@H](F)C3)c2c1 295732687 MMKVWYBHOHEHPU-BETUJISGSA-N 279.286 3.127 0 50 CGAA Cc1ccccc1NC(=O)N[C@@H](C)c1c(C)n[nH]c1C 299790405 PKCKGSQJMNLSBO-JTQLQIEISA-N 272.352 3.218 0 50 CGAA CCOc1ncccc1C(=O)N[C@@H](C)C1=CCCCC1 823405648 WRNYZMNLWQXIPO-LBPRGKRZSA-N 274.364 3.099 0 50 CGAA C=Cc1cccc(CN(C)CCC2(O)CCCC2)c1 670472057 MUACGEXTBLUCNL-UHFFFAOYSA-N 259.393 3.457 0 50 CGAA CC(C)(CNC(=O)c1cccc2nc(O)ccc12)C1CC1 1875344675 IRDNIGWNVMYXEX-UHFFFAOYSA-N 284.359 3.106 0 50 CGAA O=C([C@@H]1CCc2ncccc2C1)N1CCC2(CCCCC2)C1 1875307446 YZZARSWEIYMMMZ-MRXNPFEDSA-N 298.430 3.369 0 50 CGAA Cc1cc(-c2ccc(N3CCCC3)nc2)n2ccnc2c1 877871453 QMSLUQDBSPXUJL-UHFFFAOYSA-N 278.359 3.305 0 50 CGAA O=C(Nc1cnc2c(c1)CCC2)[C@]12CCCC[C@@H]1C2 1875269505 JRBWHZDIEWKVES-WBMJQRKESA-N 256.349 3.089 0 50 CGAA Cc1nscc1NS(=O)(=O)c1ccc(C(C)C)cc1 1875280838 BEFHFGOCUWUDEN-UHFFFAOYSA-N 296.417 3.376 0 50 CGAA CC(C)(C)OC(=O)N1CC(C)(C)c2ccc(N)cc21 44137608 WKIMZHRFTRPBGZ-UHFFFAOYSA-N 262.353 3.302 0 50 CGAA in-vitro C=CC(=O)N[C@@H]1CCOc2ccc(-c3ccccc3)cc21 1775999243 CSEDOTHCDDTKGP-MRXNPFEDSA-N 279.339 3.479 0 50 CGAA CC(C)(NCCC(=O)O)c1ccc(C(F)(F)F)cc1 1588795005 DSJFOQNZKQWBAZ-UHFFFAOYSA-N 275.270 3.005 0 50 CGAA O=C(NCCc1ccc(Cl)s1)Nc1ncccc1F 193902631 DAXAXUVUNWMFOU-UHFFFAOYSA-N 299.758 3.300 0 50 CGAA C[C@@H](C(=O)N(C)c1cn[nH]c1)c1ccccc1C(F)(F)F 748388012 UZILGLRCEBWPGA-SECBINFHSA-N 297.280 3.195 0 50 CGAA CC(C)(C)C(=O)c1sc(Nc2cccnc2)nc1N 169811208 IMOXCGDBTACSJG-UHFFFAOYSA-N 276.365 3.093 0 50 CGAA Cc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)o1 315746 USAACYMGBKGNSI-JYRVWZFOSA-N 271.247 3.072 0 50 CGAA CC(=O)c1ccc(O[C@H](C)c2snnc2C)cc1 1615055004 FNDHDXISYLVISU-SNVBAGLBSA-N 262.334 3.189 0 50 CGAA Cc1cnc(NC(=O)c2ccccc2OC(C)C)s1 264407486 XPUIGZVWTKUBEW-UHFFFAOYSA-N 276.361 3.491 0 50 CGAA Oc1ccc(Cc2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)cc1 1775980200 WMOCWQUWPYFLEJ-HESLUPGFSA-N 295.386 3.423 0 50 CGAA CCN(CC)C(=O)c1ccc(NC(=O)c2ccco2)cc1 5794403 HSALEKZCIFYXMW-UHFFFAOYSA-N 286.331 3.014 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccc3[nH]ncc3c2)cc1 13323324 CELZHIXUQPISBD-UHFFFAOYSA-N 295.342 3.143 0 50 CGAA O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1 16082887 PBJFFDZRBFEUPB-SJORKVTESA-N 299.345 3.126 0 50 CGAA Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1 18080900 KAYFBYGQLVMKBS-UHFFFAOYSA-N 266.753 3.024 0 50 CGAA O=C(O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 168424 VQPPZJFSPCJYFY-UHFFFAOYSA-N 288.174 3.290 0 50 CGAA in-vitro CCOC(=O)c1nc(Cl)c2ccc(Cl)cc2n1 36075761 SLYQQUNSFUMFFQ-UHFFFAOYSA-N 271.103 3.113 0 50 CGAA in-vitro Cc1cc(C)cc([C@@H](C)NC2CC(C)(C(=O)O)C2)c1 902236683 VBIGRFAABABZGP-XEBKBJJBSA-N 261.365 3.207 0 50 CGAA CC(C)(C)Cc1ccccc1C(=O)NCc1cccc(O)n1 935206991 METFVWAFGXVSSO-UHFFFAOYSA-N 298.386 3.306 0 50 CGAA CCOC(=O)[C@H]1CCCN(Cc2c(F)cccc2Cl)C1 278586 AUECHIJNWUINNU-NSHDSACASA-N 299.773 3.254 0 50 CGAA c1n[nH]cc1CCN1CCC[C@@H](C2CCCCC2)C1 252502140 UMYDNGRKTWNFQY-MRXNPFEDSA-N 261.413 3.245 0 50 CGAA COc1ccc(-c2cnc3cnccn23)c2ccc(C)nc12 2100545319 OTVUQWSBQQNRNI-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)[C@H]3CCC1 170635 PLWCFMWYVHEBMD-INIZCTEOSA-N 298.386 3.117 0 50 CGAA biogenic Cc1c(C(=O)OCc2ccccc2)sc(=S)n1C 181117 MCUDTXHVHYHQIR-UHFFFAOYSA-N 279.386 3.482 0 50 CGAA CCOC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 239449 BRIQJSSTUJEWHC-UHFFFAOYSA-N 281.783 3.115 0 50 CGAA CC1(C)Cc2ccccc2-c2nnc(-c3cccnc3)n21 343666 GRGPBTGHVGZAFO-UHFFFAOYSA-N 276.343 3.298 0 50 CGAA biogenic Cc1cc(NC(=O)COc2cccc3ccccc23)no1 367697 AKADSBFDWVYGRP-UHFFFAOYSA-N 282.299 3.154 0 50 CGAA CN(C)c1ccc(NC(=O)NC2CCCCC2)cc1 375760 IXWUMQXBWDIOGQ-UHFFFAOYSA-N 261.369 3.207 0 50 CGAA O=C(O)c1cn(-c2ccccc2)nc1-c1ccccc1 381031 OTDDCLPBNWLJLH-UHFFFAOYSA-N 264.284 3.238 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3F)cc2C=O)cc1 732167 NOUXHBUHAUHIAF-UHFFFAOYSA-N 296.301 3.500 0 50 CGAA Cc1ccc(C)c(C(=O)CSc2nnc(C)s2)c1 1111211 QSDZQYFLMUTYCK-UHFFFAOYSA-N 278.402 3.438 0 50 CGAA COc1ccccc1[C@@]1(CC(=O)O)CCO[C@@H](C(C)C)C1 4043753 GONYBSKYFKDISY-WBVHZDCISA-N 292.375 3.243 0 50 CGAA biogenic C[C@@H]1CCc2c(C(=O)NCc3ccccn3)csc2C1 4911373 LIPJEJWNTPJQLD-LLVKDONJSA-N 286.400 3.198 0 50 CGAA O=[P@@]1(O)Oc2ccccc2O[C@@H]1c1ccccc1 4975374 PMQJWSDVLVBHPY-ZDUSSCGKSA-N 262.201 3.342 0 50 CGAA CCC(=O)Nc1ccccc1-c1nc(-c2ccco2)no1 22462845 FCUKKEHHUDRJOE-UHFFFAOYSA-N 283.287 3.345 0 50 CGAA CCCc1cc(O)n2nc(-c3cccc(F)c3)cc2n1 100697332 SIBMUEJESUQPHU-UHFFFAOYSA-N 271.295 3.194 0 50 CGAA NCC[C@H](O)c1cccc(OCC2CCCCC2)c1 59226425 WJIGGYYSZBWCGC-INIZCTEOSA-N 263.381 3.028 0 50 CGAA in-vitro Cc1ccc(CN(C)CCC(C)(C)O)c(C)c1F 67689135 UKNAPJOSGJOXFP-UHFFFAOYSA-N 253.361 3.035 0 50 CGAA O[C@H](c1ccccc1)c1nncn1-c1ccc(Cl)cc1 67967780 RZMUFCDWRDQUEQ-CQSZACIVSA-N 285.734 3.002 0 50 CGAA COc1ncc(-c2cccc3nc(C)ccc23)c(OC)n1 20598861 CHWUYQSTNGZMAO-UHFFFAOYSA-N 281.315 3.017 0 50 CGAA Cn1ccc(C(=O)O[C@H]2CCCCc3ccccc32)cc1=O 147587912 GIDVRYRKOZRQAJ-INIZCTEOSA-N 297.354 3.010 0 50 CGAA CC[C@@H](CN(C)CCc1cnccn1)c1ccccc1 253419951 SZBJTBCPVQLLCH-HNNXBMFYSA-N 269.392 3.145 0 50 CGAA O=C(Nc1cccnc1)c1cc(-c2ccc(F)cc2)no1 6783093 MLKZEBWWRPCIKZ-UHFFFAOYSA-N 283.262 3.128 0 50 CGAA Cc1ccc(OCCN(C)C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 70726066 VEKRCMQBLCDUFA-VYDXJSESSA-N 285.387 3.044 0 50 CGAA Cc1cnc([C@H](C)Nc2ccc3c(c2)CCCC(=O)N3)o1 334156634 ZALZPUDLLBPXPO-NSHDSACASA-N 285.347 3.431 0 50 CGAA CCc1nc(S[C@H](C)c2nccn2-c2ccccc2)n[nH]1 376247657 ONBFUGJHJJXFPT-LLVKDONJSA-N 299.403 3.406 0 50 CGAA CS[C@@H](C)C(=O)N(C)Cc1cccc(C(F)(F)F)c1 46715689 PGUBGEOAJWTXCL-VIFPVBQESA-N 291.338 3.415 0 50 CGAA CCOC(=O)c1ccccc1N(C)C(=O)c1coc(C)c1 225440994 HIVNJMCQDBXQOJ-UHFFFAOYSA-N 287.315 3.041 0 50 CGAA CCCCNC[C@H]1COc2c(C)c(C)cc(C)c2C1=O 96026853 FOORIMSLULQDKO-AWEZNQCLSA-N 275.392 3.193 0 50 CGAA Cc1cncc(CCC(=O)N2CC3(CCC3)[C@@H]2C2CC2)c1 294743112 PJWICIWZGBSDHU-KRWDZBQOSA-N 284.403 3.114 0 50 CGAA O=C(CN1CCCC1)C1(c2ccccc2)CCCC1 96028008 SIJWSWKZCFTMEO-UHFFFAOYSA-N 257.377 3.163 0 50 CGAA Cc1ccc([C@H]2CCCCN2C(=O)Cc2ccn(C)n2)cc1 181540441 ZREMRGAETLJUJS-QGZVFWFLSA-N 297.402 3.025 0 50 CGAA Cc1cc([C@H]2CCCN2CCCc2cccnc2)no1 244874835 XHZJCRSRFJPREP-MRXNPFEDSA-N 271.364 3.148 0 50 CGAA CC[C@@H](c1cc(C)ccn1)n1cnc2ccc(C)cc2c1=O 584890276 NHHDHDHLVJTMHP-KRWDZBQOSA-N 293.370 3.408 0 50 CGAA Cc1c(CN(C)CC2(C)COC2)oc2ccccc12 670447966 HEVKUSWCXBEQBI-UHFFFAOYSA-N 259.349 3.210 0 50 CGAA C[C@H](N)[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)s2)C1 269288212 TVXJXEJYOIBZCF-KKSDUGGKSA-N 298.839 3.001 0 50 CGAA c1cc(-c2ccc(OC[C@H]3C[N@]3C3CCC3)cc2)ccn1 1875379958 ALICJBWAYRHBLH-YLJYHZDGSA-N 280.371 3.364 0 50 CGAA O=C(COc1ccccc1)N1CCCc2ccccc2C1 171529698 TZIGGHBSHZCYHB-UHFFFAOYSA-N 281.355 3.040 0 50 CGAA CCC[C@@H](NC(=O)c1ccncc1F)c1ccccc1 19791384 FWQAMQACZKYKLH-OAHLLOKOSA-N 272.323 3.492 0 50 CGAA CCn1c(S[C@@H]2CC[C@@H](C)C2)nnc1-c1cnccn1 549373262 UXPKTAJNXKUHNL-GHMZBOCLSA-N 289.408 3.036 0 50 CGAA O=C(Nc1ccc(Cl)nc1)c1ccc2c(c1)CCC2 221698370 QYROCWYMESUMKF-UHFFFAOYSA-N 272.735 3.476 0 50 CGAA C[C@@H](CCC1CCCCC1)NC(=O)N(C)CC1CC(O)C1 190559017 PNWOHMVWIQWSIM-JEYLPNPQSA-N 296.455 3.148 0 50 CGAA O=C(Nc1ccncc1)Nc1ccc(O)c(Cl)c1 190981755 COMJZZRGQBRADQ-UHFFFAOYSA-N 263.684 3.085 0 50 CGAA CCN(CC)C(=O)c1ccc(NCc2cccnc2C)cc1 195058882 DVTIRSDKTCKHMC-UHFFFAOYSA-N 297.402 3.484 0 50 CGAA O=C(CCc1ccncc1)Nc1cc(C(F)(F)F)ccn1 195556522 WWVAYMGPBWSIAU-UHFFFAOYSA-N 295.264 3.067 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1 100167151 ITVIRNOCIDFYRZ-UHFFFAOYSA-N 295.054 3.153 0 50 CGAA in-vitro CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1Cl 214499260 OUNDCBYIGCDRCF-UHFFFAOYSA-N 252.701 3.172 0 50 CGAA O=C1C=CC(=O)N1c1c(Cl)cc(Cl)cc1Cl 5783929 VHZJMAJCUAWIHV-UHFFFAOYSA-N 276.506 3.076 0 50 CGAA in-vitro Cc1cnc(N[C@@H](C)c2ccsc2)nc1N(C)C 1704348378 TWXAVRPSNDPZMZ-JTQLQIEISA-N 262.382 3.086 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccccc1)C2 1704340276 YBSZOSYKGGWABV-IAGOWNOFSA-N 259.393 3.468 0 50 CGAA Cc1cc(-c2cc(C)c3nccn3c2)c(F)cc1O 1772817144 JATXHPLQYGWBSW-UHFFFAOYSA-N 256.280 3.463 0 50 CGAA CC(C)c1ccc(NC(=O)C(=O)NCc2ccccc2)cc1 5059606 YHLQGKMMTALFCR-UHFFFAOYSA-N 296.370 3.065 0 50 CGAA CCCC(CCC)[S@@](=O)Cc1cc(C)nc(C)n1 594663871 KCQDXYNFXKFLTH-SFHVURJKSA-N 268.426 3.311 0 50 CGAA Cc1cnc(NC(=O)[C@H](C)Oc2ccccc2C)s1 13330267 STGAFSMHMAQGAH-NSHDSACASA-N 276.361 3.166 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)Cc1ccc(F)cc1 15471955 AIGXQXBNRZMBEK-GFCCVEGCSA-N 287.334 3.254 0 50 CGAA Cc1ccc(C2=N/C(=C\c3ccc(C)o3)C(=O)O2)cc1 4588630 BQKYLZOPIAJKBP-ZROIWOOFSA-N 267.284 3.241 0 50 CGAA Cc1ccc2ncnc(N3CC[C@@H]4CCCC[C@H]4C3)c2n1 1857706436 RMTKVCPQSCBFKY-KBPBESRZSA-N 282.391 3.350 0 50 CGAA C[C@H]1CC[C@H](c2nc(CCCc3ccccc3)no2)O1 129268245 BYGQVPPRHFTKFQ-GXTWGEPZSA-N 272.348 3.485 0 50 CGAA COc1ccc(C(=O)N2CC[C@@H](c3ccccc3C)C2)nc1 336488316 FGYSFAGTQKGAQL-CQSZACIVSA-N 296.370 3.028 0 50 CGAA COc1cc(NC(=O)c2cnn3ccccc23)c(C)cc1C 358353414 IYACUQXIVGGFKW-UHFFFAOYSA-N 295.342 3.212 0 50 CGAA CCOC(=O)c1cc(C)nn1-c1cccc(Cl)c1 34543963 LHVLVYGKPASASS-UHFFFAOYSA-N 264.712 3.011 0 50 CGAA in-vitro CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 90850 WIJWERWHPCJVKN-UHFFFAOYSA-N 278.739 3.336 0 50 CGAA biogenic,in-vitro Cc1nc([C@H]2CCCN([C@H]3CCC4(CCCC4)C3)C2)n[nH]1 2325774949 KGNTUXSMIQXMMI-GJZGRUSLSA-N 288.439 3.405 0 50 CGAA COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 57687 RMPRESDCJMOAHW-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1 72490 WVWIDWYWASPVGN-UHFFFAOYSA-N 283.356 3.294 0 50 CGAA Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 526775 SGYSMLIWRDOTOT-UHFFFAOYSA-N 290.120 3.235 0 50 CGAA O=Cc1cc(Cl)c2cc(Br)ccc2n1 1526738 VVRRTCLWUQZFFO-UHFFFAOYSA-N 270.513 3.463 0 50 CGAA CCN(CC)CCCCOc1ccccc1OC 2880576 XCLSHAXRZJQINQ-UHFFFAOYSA-N 251.370 3.196 0 50 CGAA CCOc1cc(C=O)ccc1OCCOc1ccccc1 2992235 JJSJLIAEAVRBJW-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA C[C@H](C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 3900115 PZOZCKFFWMPIMK-JISDDCRVSA-N 261.409 3.256 0 50 CGAA CCOC(=O)CCc1cc(Br)cs1 107365005 GZBACYDTPIZRAY-UHFFFAOYSA-N 263.156 3.006 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2C1 100596322 UEWKWGAMGRTPIT-VXGBXAGGSA-N 273.307 3.062 0 50 CGAA CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(O)CCCN1CCCC1 102191603 WLBDRSQMWHEITN-DZKIICNBSA-N 251.414 3.050 0 50 CGAA O=C1Nc2ccccc2/C1=C/NCc1ccc(Cl)cc1 100523028 KFZSKYPHLROHDG-UVTDQMKNSA-N 284.746 3.423 0 50 CGAA CC[C@H](C)c1ccccc1OCCCN1CCN(C)CC1 20118718 YMUJKVDHPFDDKT-INIZCTEOSA-N 290.451 3.216 0 50 CGAA Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1 22055590 FHPIXVHJEIZKJW-UHFFFAOYSA-N 298.415 3.097 0 50 CGAA world Cc1ccc(Cl)c(C(=O)Nc2cnc3n2CCCC3)c1 67983387 BGJLBLBRIIKZDP-UHFFFAOYSA-N 289.766 3.434 0 50 CGAA CCCC[C@@H](C)S(=O)(=O)N[C@H](C)c1ccccc1 252510460 ZLJAXSWAPHFPHR-CHWSQXEVSA-N 269.410 3.246 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1ccc2nccnc2c1 215785415 HEZHEXVTUSNHDX-AWEZNQCLSA-N 281.359 3.201 0 50 CGAA CCCc1ccc(CN2CCc3[nH]cnc3[C@@H]2C2CC2)o1 71753614 LKROEAIMYRGHBF-KRWDZBQOSA-N 285.391 3.465 0 50 CGAA C=CC(=O)N1CCC(c2nc(C(F)(F)F)cs2)CC1 328597623 IDFVVPGOXBZKGI-UHFFFAOYSA-N 290.310 3.054 0 50 CGAA CCN(C[C@@H]1CCCCO1)C(=O)c1ccc2cc[nH]c2c1 219591916 SWFRDBBCXQYXOG-HNNXBMFYSA-N 286.375 3.199 0 50 CGAA Cc1cccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1 72119122 WKVPAWQLEBRMIZ-ZDUSSCGKSA-N 283.375 3.421 0 50 CGAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)CC1CCCC1 72478256 LHCXURISARZRCI-UHFFFAOYSA-N 297.402 3.411 0 50 CGAA CN1CCC[C@]2(CCCN(Cc3ccc(Cl)o3)C2)C1 215929819 OTCDKPNVYFFOHO-HNNXBMFYSA-N 282.815 3.241 0 50 CGAA CC(=O)N1CCC[C@@H](c2nc3c(s2)CCC3(C)C)C1 334603853 QVWMHFULQYZDLY-LLVKDONJSA-N 278.421 3.093 0 50 CGAA COc1ccccc1[C@@H]1CC[C@@H](C)CN1C(=O)c1cn[nH]c1 286993997 OOYLECLEDHDNAA-DOMZBBRYSA-N 299.374 3.032 0 50 CGAA CC[C@H](C(=O)OC)c1ccc(Br)cc1 41327534 GWQJIGZBUABKCY-JTQLQIEISA-N 257.127 3.116 0 50 CGAA Cc1cccc(C(=O)N(C)Cc2csc(C(C)C)n2)n1 82107801 HRBVWYHJGJBRGP-UHFFFAOYSA-N 289.404 3.242 0 50 CGAA NC(=O)c1cccnc1-c1ccc(Cl)cc1Cl 426530354 COCPSLWLICMPMS-UHFFFAOYSA-N 267.115 3.154 0 50 CGAA CSCCc1nc([C@H](C)SC)n(CC(F)(F)F)n1 96138531 QCCDVGQRRKICKO-ZETCQYMHSA-N 299.387 3.170 0 50 CGAA CN(CCc1ccccn1)C(=O)C[C@@H]1CCc2ccccc21 97653947 YCAWPKVKTIMNII-INIZCTEOSA-N 294.398 3.203 0 50 CGAA CC(=O)Nc1nc(CN[C@H](C)C2CCCCC2)cs1 182941079 PFICTVNPIFHHBD-SNVBAGLBSA-N 281.425 3.160 0 50 CGAA O=C(O)CCN1CCC[C@H]1c1ccc(Br)cc1 299753733 ZDVDLZQKZYWQND-LBPRGKRZSA-N 298.180 3.061 0 50 CGAA COCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 303103 HHHGGYBEUVFTDX-UHFFFAOYSA-N 268.527 3.232 0 50 CGAA CC[C@@H](NC(=O)N1CCCCCC1)c1cccc(C)n1 584889307 LPFXCPKRVQUOBR-CQSZACIVSA-N 275.396 3.427 0 50 CGAA Cc1cc2cc(NC(=O)N[C@@H](C)c3nnc(C)o3)ccc2[nH]1 952879413 HYTIQZPHVVOCQA-VIFPVBQESA-N 299.334 3.050 0 50 CGAA CC[S@@](C)(=O)=NC(=O)C[C@@H](C)CCc1ccccc1 1875271138 AABWPFKTOMBQFD-ORAYPTAESA-N 281.421 3.290 0 50 CGAA C[C@@H](NCc1ccc(OCCO)cc1)C1=CCCCC1 952983123 OJPRAVYACZNXPC-CQSZACIVSA-N 275.392 3.036 0 50 CGAA CC(C)c1ccccc1NC(=O)NC1(c2ncccn2)CC1 1192279331 ZXGDCHUZIRYZNE-UHFFFAOYSA-N 296.374 3.411 0 50 CGAA Fc1ccc2c(c1)ncn1nc(C3CCCCC3)nc21 170614819 BTZYZKXHVWZNKQ-UHFFFAOYSA-N 270.311 3.464 0 50 CGAA Cc1ccc2cc(CN[C@H](CO)c3ccsc3)ccc2n1 225465823 PTFMSHONUZNLOM-QGZVFWFLSA-N 298.411 3.428 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1sc(NCC)nc1C 1506418405 HUSAYRGRNGUTML-GFCCVEGCSA-N 293.436 3.454 0 50 CGAA CC[C@@H](NC1CCN(Cc2ccco2)CC1)c1cccnc1 1506405214 MBKXKUSBFDJGMF-GOSISDBHSA-N 299.418 3.380 0 50 CGAA CN(CC[C@H]1CCCCO1)Cc1ccnn1-c1ccccc1 1506403129 RNJYLEPMIZWRJW-GOSISDBHSA-N 299.418 3.263 0 50 CGAA C/C(=C(/F)C(=O)N1CCC(c2cnco2)CC1)C1CC1 1615546909 IGXCJKIEORYETD-UVTDQMKNSA-N 278.327 3.034 0 50 CGAA CC[C@@]1(C)Cc2c(sc3[nH]c(=S)nc(N)c23)CO1 5686631 LSKFYHUINFRSJU-LBPRGKRZSA-N 281.406 3.177 0 50 CGAA Cc1ccc(CN2CCN(C3CCCC3)CC2)cc1 19210271 IUIXXOOAMJLMMO-UHFFFAOYSA-N 258.409 3.055 0 50 CGAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)cc1 1857676657 WHOMXTIJQSMCHI-LZWOXQAQSA-N 293.432 3.100 0 50 CGAA Cn1nc(-c2ccccc2)c2c1CCN(CC1CCC1)CC2 1857698039 SUXHVALNTWNTCP-UHFFFAOYSA-N 295.430 3.288 0 50 CGAA Cc1cc(C(=O)N2CCCc3cccc(O)c32)nn1C(C)C 336192294 CHQFEMKAHBNICP-UHFFFAOYSA-N 299.374 3.071 0 50 CGAA Cc1cc(C)c(C(=O)N(C)c2nc3ccccc3n2C)o1 120518826 AMIOFNFTALGDJD-UHFFFAOYSA-N 283.331 3.060 0 50 CGAA C[C@H]1C[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)CCN1 262412408 PLLPKUFSZTVBTH-DZKIICNBSA-N 296.414 3.405 0 50 CGAA Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 354338 FINVXCWTTZPEEM-UHFFFAOYSA-N 251.289 3.124 0 50 CGAA COc1ccc(CNc2ccc(F)cc2)cc1OC 575177 BIGMTFJJTZTXNS-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1F 6726577 KOGUQGZBIKWVGY-NXEZZACHSA-N 297.713 3.085 0 50 CGAA Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2O)cc1 4693019 HAGNHCZVDLXREA-UHFFFAOYSA-N 268.312 3.465 0 50 CGAA CN(C)c1ccc(-n2cccc(C=O)c2=S)cc1 332224 BGIKMPMHSGJGMZ-UHFFFAOYSA-N 258.346 3.085 0 50 CGAA COc1cccc(CNCCc2cccc(F)c2)c1OC 19720630 ZZEIXDWOKFBYCF-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)c(N)c2)c1C 177511 ZBRXYXHGTNIEBN-UHFFFAOYSA-N 284.359 3.390 0 50 CGAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccccc2C)C1 239111 KDSIZDBKLDINCS-QGZVFWFLSA-N 288.435 3.075 0 50 CGAA Cc1ccc(CNC(=O)COc2ccc(C)c(C)c2)cc1 318315 LVFOJQZMISNMCZ-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA COc1ccc(OC)c(NC(=O)c2cccc(F)c2)c1 399819 PFIKIFRSSUQODM-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA O=C(Nc1ncccc1Cl)[C@H]1C[C@H]1c1ccccc1 433608 WITSYBNZXHHDIT-RYUDHWBXSA-N 272.735 3.477 0 50 CGAA Cc1cccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1 2389134 XICHKLMIOJEDAM-LBPRGKRZSA-N 279.336 3.036 0 50 CGAA O=C1OC(c2ccccc2Cl)=N/C1=C\c1cccnc1 4714094 JOCDKUACAGNIEF-JYRVWZFOSA-N 284.702 3.080 0 50 CGAA S=C(NCCN1CCCCC1)Nc1ccc(Cl)cc1 4749574 VAAWZADYYMWUSR-UHFFFAOYSA-N 297.855 3.112 0 50 CGAA Cc1cc(OCCCn2ccnc2)ccc1Cl 4810279 RSGUEUFUKRRJKP-UHFFFAOYSA-N 250.729 3.314 0 50 CGAA CCOc1ccc(Cl)cc1C(=O)NCc1cccnc1 4865983 NHMLPDYLSMQTGR-UHFFFAOYSA-N 290.750 3.064 0 50 CGAA CCNCCOc1c(C)cc(Cl)cc1Br 6701673 BKDKOLUGIREARE-UHFFFAOYSA-N 292.604 3.399 0 50 CGAA CCOC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 112928622 RAFFPNRMOQNLAA-MNOVXSKESA-N 269.138 3.116 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C)c(NC(C)=O)c2)cc1 10772497 QANSWEGWZQMUGG-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA C[C@@H](CCc1ccc(O)cc1)Nc1ccc2c(c1)C(=O)NC2 136795130 XWUAXKMQYUYMCO-LBPRGKRZSA-N 296.370 3.069 0 50 CGAA CC(C)Oc1ccc(NC(=O)N[C@H]2CCOC2)cc1Cl 179227472 KHXCAXFFDSZWAO-NSHDSACASA-N 298.770 3.038 0 50 CGAA CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cc[nH]c1 68287423 MQOKPMDIVIWDCR-UHFFFAOYSA-N 282.265 3.306 0 50 CGAA CN(Cc1ccsc1)C(=O)c1ccccc1-c1ncc[nH]1 67434764 AKOTVUSAAPCVHM-UHFFFAOYSA-N 297.383 3.410 0 50 CGAA Cc1cc(-c2ccc(C(N)=O)cc2)c2cc(F)ccc2n1 215023539 LBJRXZTUTRGZQV-UHFFFAOYSA-N 280.302 3.448 0 50 CGAA CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 433277 KUQOLSOSOOMRST-UHFFFAOYSA-N 250.298 3.298 0 50 CGAA O=C(Nc1ccccc1C(F)(F)F)C(F)(F)F 1233224 LSKSGZMPZLOFPN-UHFFFAOYSA-N 257.133 3.206 0 50 CGAA biogenic CNCC[C@H](Oc1ccccc1OC)c1ccccc1 1849595 ITJNARMNRKSWTA-HNNXBMFYSA-N 271.360 3.425 0 50 CGAA biogenic,in-man O=C(Nc1ccc2c(c1)CCC2)[C@H]1CCCC[C@H]1C(=O)O 2871175 VIBJMORCVIRPFH-LSDHHAIUSA-N 287.359 3.005 0 50 CGAA C=CC(=O)Nc1cccc(Oc2ccnc3[nH]ccc23)c1 61958564 TWGXYNUNPUPABD-UHFFFAOYSA-N 279.299 3.480 0 50 CGAA COc1ccc2nc(C)ccc2c1Br 34547156 UPDXSQFEBOHETE-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA CSc1ccc(-c2nccnc2N2CCCC2)cc1 215455938 MFEOKTLZZPKDLJ-UHFFFAOYSA-N 271.389 3.466 0 50 CGAA COc1ccc(NC(=O)N(C)C2CC(C)(C)C2)c(C)n1 332438644 BODFNMRMYOWBFW-UHFFFAOYSA-N 277.368 3.051 0 50 CGAA CC[C@@H]1CN(Cc2cccc(F)c2C)CCN1C(C)C 72169839 POACFCZITUWCPN-MRXNPFEDSA-N 278.415 3.439 0 50 CGAA CC(C)O[C@H](C)c1nn2c(C3CCCC3)nnc2s1 71750133 GDNYGLCTKGMJMT-SECBINFHSA-N 280.397 3.329 0 50 CGAA CO[C@H]1CCN(Cc2cccc(-c3ccc(C)o3)c2)C1 215524807 ZXLUZXMBKARDTC-INIZCTEOSA-N 271.360 3.476 0 50 CGAA CN(C(=O)COCC1CCCC1)[C@@H]1CCc2ccccc21 454458885 ICXZKKCMIDYGAJ-QGZVFWFLSA-N 287.403 3.339 0 50 CGAA Cc1ccccc1CNc1ncnc2c1ncn2C1CC1 292585553 ZTVOTOPLOXZAOC-UHFFFAOYSA-N 279.347 3.082 0 50 CGAA CC(C)C[C@H]1C(=O)N(c2ccccc2Cl)C(=O)N1C 292089197 NKVUEMSUQWNPPM-LBPRGKRZSA-N 280.755 3.153 0 50 CGAA O=C1O[C@@]2(CCC[C@]23CCCS3)O[C@@H]1c1ccccc1 43763314 UIRCCJJJUIYHGC-VNQPRFMTSA-N 290.384 3.447 0 50 CGAA COC(=O)c1cccc(-c2ccc(OC)cc2C)c1 97756995 CHYZBOZMGODGPD-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA CN(CCCn1ccnc1)Cc1cc2ccccc2o1 181100406 VLQVSGCYIUNETG-UHFFFAOYSA-N 269.348 3.151 0 50 CGAA COC(=O)c1c(Cl)cc(F)cc1Br 263619856 GIHVZUIAAPWCAX-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA Clc1ccccc1[C@H]1CCN(CCn2cccn2)C1 299784241 WOIZRMWHEQFNRO-ZDUSSCGKSA-N 275.783 3.026 0 50 CGAA CCCCCc1nc(-c2cc3c(nc2O)CCCC3)n[nH]1 822859169 VZXYVEWMRPBQSV-UHFFFAOYSA-N 286.379 3.184 0 50 CGAA C[C@H]1CCN(Cc2nc(-c3nccc4ccccc34)no2)C1 585133330 FREXSQGZQLXIDD-LBPRGKRZSA-N 294.358 3.127 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(C)ccc(F)c12 675081348 ALPZHVCZMIRNPO-UHFFFAOYSA-N 267.687 3.051 0 50 CGAA Cc1noc(C)c1CN1C[C@@H]2CCN(c3ccccc3)[C@@H]2C1 685945169 LMTGWBHEPMICMK-MAUKXSAKSA-N 297.402 3.002 0 50 CGAA Cc1ccc(C2(NCc3cccc4ncnn34)CCC2)cc1 1875275114 YXXXZMSCGAZUMI-UHFFFAOYSA-N 292.386 3.207 0 50 CGAA C[C@H]1CCCC[C@H]1CC(=O)N1Cc2c[nH]nc2C[C@@H](C)C1 952994072 LWVWYNFQLDBTGT-RDBSUJKOSA-N 289.423 3.147 0 50 CGAA COc1ccc2nccc(N3CC[C@@H]4C[C@@H]4C3)c2c1 894594971 WVKZSMRIHMZYHU-VXGBXAGGSA-N 254.333 3.090 0 50 CGAA O=C(CC1CC1)NC1CCN(c2ccc(Cl)cc2)CC1 170602427 PGGDENREUFZZQO-UHFFFAOYSA-N 292.810 3.225 0 50 CGAA O=C1NCc2ccc(NCc3cc(F)ccc3Cl)cc21 170603028 PFXONMOOAHKSPC-UHFFFAOYSA-N 290.725 3.335 0 50 CGAA CC(C)[C@@H]1CCCCN1C(=O)CCc1ccccn1 172195021 DVYKBRPMNSSMHT-HNNXBMFYSA-N 260.381 3.051 0 50 CGAA CCC[C@H](NC[C@]1(O)CCSC1)c1ccsc1 187744983 NEOXDTAFYKTDFX-QWHCGFSZSA-N 271.451 3.047 0 50 CGAA Cc1noc2cc(NC(=O)c3ccnn3C(C)C)ccc12 585131274 QMMBAAHVWLUZPB-UHFFFAOYSA-N 284.319 3.166 0 50 CGAA Cc1nocc1NC(=O)N(C)Cc1ccc(Cl)s1 585119355 DOAOUORTYRIHBK-UHFFFAOYSA-N 285.756 3.362 0 50 CGAA Cc1nnc(N(C)C[C@H]2CCN(C)C2(C)C)c2ccccc12 1506406629 MFBCLMGLFUMTDC-CQSZACIVSA-N 298.434 3.105 0 50 CGAA COc1ccc(OC)c(NC(=O)/C=C/c2ccc(C)o2)c1 106405 CLIVDTURURSKGN-VQHVLOKHSA-N 287.315 3.257 0 50 CGAA C[C@H]1C[C@@H](CO)CCN1Cc1cnc(C(C)(C)C)s1 952846109 BHYKWBWRNFNZRK-RYUDHWBXSA-N 282.453 3.033 0 50 CGAA CC(C)(C)c1csc([C@H]2CCCCN2CC(=O)O)n1 363126109 BOZKBOZKKAUQSH-SNVBAGLBSA-N 282.409 3.052 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)C1CCCCC1 15471807 JCTUYCIHPZQUPI-LBPRGKRZSA-N 261.365 3.453 0 50 CGAA CC(C)(C)CC(C)(C)NC(=O)c1ccc2c(c1)OCCO2 16602674 DRUKLWGQFSRUHT-UHFFFAOYSA-N 291.391 3.402 0 50 CGAA Cn1nc(C(F)(F)F)c(C=O)c1Oc1ccccc1 169408 JDLPKSIFGPLXAU-UHFFFAOYSA-N 270.210 3.044 0 50 CGAA in-vitro COCC1(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)CCCC1 412400162 CEEVTJDKAMRYOH-CVEARBPZSA-N 287.403 3.113 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2CCCC2(C)C)on1 335851391 WRWVONYQCCZDHL-STQMWFEESA-N 276.380 3.473 0 50 CGAA CCOC(=O)[C@H](c1ccccc1)N1CCCCCC1 23549855 GMHNZEXGQLXEMJ-HNNXBMFYSA-N 261.365 3.167 0 50 CGAA Cc1ccc(CNC(=O)NC2CCCCC2)cc1C 401749 VIBNOCXGYJCANZ-UHFFFAOYSA-N 260.381 3.435 0 50 CGAA FC(F)n1ccnc1Cn1cc(-c2ccccc2)cn1 225402055 KYBWFDIVUJVVOI-UHFFFAOYSA-N 274.274 3.190 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cc(F)ccc2F)c1 12567367 RCULGIXGJVOFAT-UHFFFAOYSA-N 275.254 3.420 0 50 CGAA C1CCC(CN2CCC[C@@H](NCC3CC3)C2)CC1 32537384 RAJCJEZPONMBKK-MRXNPFEDSA-N 250.430 3.031 0 50 CGAA Cc1nn(C)c(Cl)c1CN1CCC[C@H]1c1ccccn1 65454153 PALUPEUOROJVNV-AWEZNQCLSA-N 290.798 3.114 0 50 CGAA O=C(COc1ccccc1)NCc1ccccc1Cl 395833 XOBZLMUZXTYKSE-UHFFFAOYSA-N 275.735 3.035 0 50 CGAA CCCc1nc(NC(=O)C[C@@H](C)CCC=C(C)C)n[nH]1 2100556407 MLGOPONRYHYWBD-LBPRGKRZSA-N 278.400 3.468 0 50 CGAA O=C(Nc1ccsc1)N[C@@H]1CCCc2ncccc21 2325781631 PYTPJOXQJXRCJB-CYBMUJFWSA-N 273.361 3.342 0 50 CGAA CC(C)(C)[C@H]1COC(CC2=N[C@@H](C(C)(C)C)CO2)=N1 56887 WCCCBUXURHZPQL-GHMZBOCLSA-N 266.385 3.063 0 50 CGAA CCNC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 188808 CINDSJGTCCZHHM-NSHDSACASA-N 276.767 3.377 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(OC)cc1 189917 NPGNYDIJYREKRZ-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA O=C(c1cccc2ccccc12)c1nc2c(n1O)CCCC2 210481 XZHMFWGGORJBND-UHFFFAOYSA-N 292.338 3.383 0 50 CGAA CCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 349558 DBXVYGJZQBGTEM-UHFFFAOYSA-N 294.354 3.347 0 50 CGAA CCC(CC)NC(=O)COc1ccc(Cl)cc1 441146 FARLDGUYNJJNHN-UHFFFAOYSA-N 255.745 3.024 0 50 CGAA COCc1nc2ccccc2n1Cc1ccc(F)cc1 572566 IVOHVBKVOPPQDX-UHFFFAOYSA-N 270.307 3.370 0 50 CGAA O=C(NCc1ccco1)c1cc(-c2ccc(F)cc2)on1 2465467 YPRQFUXOOOPXQQ-UHFFFAOYSA-N 286.262 3.004 0 50 CGAA aggregator O=C(Cc1cccs1)NCCCc1ccccc1 3003596 MHBYNFPZYOHVJO-UHFFFAOYSA-N 259.374 3.040 0 50 CGAA C[C@@H](O)CNCc1ccc(-c2ccc(F)c(Cl)c2)o1 4942967 JGIOORNBPKXPNW-SECBINFHSA-N 283.730 3.210 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2F)c1 6214971 CKHPQCPCTDQLAJ-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA Cc1cc(-c2nn3c(C4CCCCC4)nnc3s2)no1 9053649 QXRGOFQFWQBUPA-UHFFFAOYSA-N 289.364 3.197 0 50 CGAA CCCCn1ncc(C)c1NC(=O)c1ccsc1 55414062 GPBTWPNNGAPXPI-UHFFFAOYSA-N 263.366 3.305 0 50 CGAA Cc1ccc(OCCNC(=O)c2ccccc2)c(C)c1 9888515 AYQBGSXHALDFQF-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA COCc1nc(-c2nc(C)no2)c(-c2ccccc2)s1 345540055 GEFRTUOSEAENKK-UHFFFAOYSA-N 287.344 3.315 0 50 CGAA CC(C)n1cc(C(=O)Nc2c[nH]c3ccccc23)cn1 20513964 RZDSKYZFDLJSEE-UHFFFAOYSA-N 268.320 3.198 0 50 CGAA CC(C)Oc1ccccc1-c1cccc2c1O[C@H](CN)C2 67673543 MUHNMAVSZNNQFU-AWEZNQCLSA-N 283.371 3.403 0 50 CGAA CCO[C@@H]1CCC[C@H]1Nc1ccc(N(C)C)cc1C 252491466 LNAYACINSMXTSB-HZPDHXFCSA-N 262.397 3.431 0 50 CGAA COc1cccc(C2(NC(=O)OC(C)(C)C)CC2)c1 67802733 AEDNDADPACDDOM-UHFFFAOYSA-N 263.337 3.209 0 50 CGAA CCCc1ccc([C@@H](C)Nc2ncnc3c2CCNC3)cc1 67855194 PJNWKQSTUWPEIP-CYBMUJFWSA-N 296.418 3.248 0 50 CGAA C[C@@H]1c2ccccc2N(NC(=O)Cc2ccccc2)[C@@H]1C 4899274 WSUOATOSPAHMLQ-UONOGXRCSA-N 280.371 3.273 0 50 CGAA biogenic C[C@@H](c1cccs1)N(C)CCc1cscn1 253415713 LOXVOZWALZBTHP-JTQLQIEISA-N 252.408 3.440 0 50 CGAA CC(C)(C)c1cc(CN2CCC[C@@H]2c2ccccn2)n[nH]1 72166868 MQRGVEGEQJWHEI-OAHLLOKOSA-N 284.407 3.439 0 50 CGAA Cc1cc(N[C@H](C)c2ccco2)n2nc(C)c(C)c2n1 72426334 PXYBJWADRDSCFC-GFCCVEGCSA-N 270.336 3.421 0 50 CGAA c1csc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)c1 261620701 BTGKJODSBHLMCX-UHFFFAOYSA-N 297.383 3.153 0 50 CGAA CC(C)n1ccc(C(=O)N2Cc3ccc(Cl)cc3C2)n1 334576236 MWTKEEVFUXATHX-UHFFFAOYSA-N 289.766 3.273 0 50 CGAA CCc1ccc(C(=O)N2CCC[C@@H]2c2nccs2)[nH]1 219778052 RTELOSLUNGUMPV-GFCCVEGCSA-N 275.377 3.011 0 50 CGAA CC(C)CNC[C@H](O)Cn1c2ccccc2c2ccccc21 316987350 KYAAXYBMDGLKJS-HNNXBMFYSA-N 296.414 3.401 0 50 CGAA CCCc1nc(C)c(CNC(=O)c2ccoc2C)s1 223969623 IZPAMVMAEHIULN-UHFFFAOYSA-N 278.377 3.235 0 50 CGAA Cc1cc(-c2cccc(-c3nnc(C)o3)c2)ccn1 96163674 GQQJEBSSUKMWKF-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA O=C(NC1CC1)c1cccc(CCOc2ccc(F)cc2)c1 92001811 ILOPAUFCORBMDV-UHFFFAOYSA-N 299.345 3.339 0 50 CGAA Cc1ccc(CN(C(=O)c2ccnn2C)C2CCCC2)cc1 97654220 YXDKJAVABXAFOQ-UHFFFAOYSA-N 297.402 3.314 0 50 CGAA CC(=O)Nc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1F 249239107 OPLQVRRFHTYCMB-GMXVVIOVSA-N 290.338 3.159 0 50 CGAA O=C(NCc1noc(C2CC2)n1)c1csc2ccccc12 535729490 MMDZDCJIMMWXAH-UHFFFAOYSA-N 299.355 3.092 0 50 CGAA C[C@@H](NC(=O)Cc1ccc(F)cc1)C1=CCCCC1 827989706 XEFWXVJOMXEQDI-GFCCVEGCSA-N 261.340 3.373 0 50 CGAA CCC[C@@H](C(=O)NCc1cnc(C)cc1C)n1cccc1 584898386 FGICXCDMKIXXQF-INIZCTEOSA-N 285.391 3.158 0 50 CGAA CN(CCC1(O)CCCC1)Cc1cccc(O)c1Cl 670452713 KRWARFAMDDVUAL-UHFFFAOYSA-N 283.799 3.173 0 50 CGAA Cc1nc(-c2ccc(CN(C)C)cc2)n(C(C)(C)C)n1 670448641 XYLLCYJIWKNCTH-UHFFFAOYSA-N 272.396 3.070 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](N)c2ccccc21 950756041 DUXYXFLJKUCGQT-STQMWFEESA-N 262.353 3.046 0 50 CGAA O=C(Nc1cccc(Cl)c1)N1CC[C@@H](c2cc[nH]n2)C1 1875282865 WBYDIXQPXHSTKO-SNVBAGLBSA-N 290.754 3.085 0 50 CGAA COc1cnccc1[C@@H](C)Nc1cccc2c1cnn2C 1875285111 COOQHQWQAPQHAQ-LLVKDONJSA-N 282.347 3.150 0 50 CGAA CC(=O)N1C[C@@H](c2nc(C)cs2)Cc2ccccc21 1875303578 DUSFCOIEUOBTIX-ZDUSSCGKSA-N 272.373 3.144 0 50 CGAA COc1cccc(CSc2ccc(OC)nc2)c1 1875357969 DRQVFQAVLYUZCR-UHFFFAOYSA-N 261.346 3.391 0 50 CGAA Cc1c(N[C@@H]2CCOCCC2(F)F)cnn1CC(C)C 1775999900 ZSZYEZBCWRRZAL-CYBMUJFWSA-N 287.354 3.074 0 50 CGAA CC(C)[C@H]1CN(Cc2ccc(F)c(Cl)c2)C[C@@H]1N(C)C 1565514769 MAPXWUIZSCPOOF-CJNGLKHVSA-N 298.833 3.497 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@H]2C2CCC2)ns1 585089708 RKWQZSQIDWOLDP-ZDUSSCGKSA-N 264.394 3.246 0 50 CGAA Cc1cc(C)c(C(=O)N2CCCCC[C@@H]2c2ncon2)o1 170088160 IUXIHWMNUHDUMH-GFCCVEGCSA-N 289.335 3.037 0 50 CGAA CCCNc1ccccc1NC(=O)c1ccn2ccnc2c1 190155044 NHJKPTISSYXPGQ-UHFFFAOYSA-N 294.358 3.409 0 50 CGAA O=C(NCC1(c2ccccn2)CC1)c1cccc2c1CCC2 192586678 OKMWQXALLHSBNA-UHFFFAOYSA-N 292.382 3.032 0 50 CGAA Cc1ccccc1-n1cc(CNCCCc2ccco2)cn1 657783527 TZQRWJMNXSGVSU-UHFFFAOYSA-N 295.386 3.496 0 50 CGAA Cn1ccnc1NC(=O)C1c2ccccc2-c2ccccc21 1181909801 GJXJPDRICWSKLQ-UHFFFAOYSA-N 289.338 3.171 0 50 CGAA CCc1cccc(C)c1NS(=O)(=O)c1ccccc1 272017 IXQWZFREIZQQLA-UHFFFAOYSA-N 275.373 3.358 0 50 CGAA CCOC(=O)c1ncoc1-c1ccc(Br)cc1 2391933 IFMPSXDSMLDCNJ-UHFFFAOYSA-N 296.120 3.281 0 50 CGAA in-vitro Cc1cccc(N2CCOc3ccc(Cl)cc3C2)n1 1704309045 WSIIXJKCWHSFTF-UHFFFAOYSA-N 274.751 3.442 0 50 CGAA CCN(Cc1nnc(C)o1)c1ccccc1Cl 239539154 AVOFPDWNSAKZNO-UHFFFAOYSA-N 251.717 3.058 0 50 CGAA CCn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21 11667376 OQJLNUUUJUHHBY-NSHDSACASA-N 283.331 3.140 0 50 CGAA Cc1cc(Cl)c2oc(C(=O)N3CCOCC3)c(C)c2c1 15069555 IIQYINLBYZXTRK-UHFFFAOYSA-N 293.750 3.175 0 50 CGAA O=C(NC(=S)Nc1cccc(F)c1F)c1ccccc1 16158119 FANZMKGTEDGNGH-UHFFFAOYSA-N 292.310 3.092 0 50 CGAA Cc1[nH]c2ccccc2c1NC(=O)CCc1ccccn1 1857527301 BHINCSXODNZHRL-UHFFFAOYSA-N 279.343 3.443 0 50 CGAA CC(C)c1nc(-c2nccn2-c2ccc(CCO)cc2)co1 1857702841 QMNISFGHJRQKFH-UHFFFAOYSA-N 297.358 3.186 0 50 CGAA C[C@H](O)c1cccc(-c2cccc(CC(=O)O)c2)c1F 1857716492 AOSFSBZFMAXZKV-JTQLQIEISA-N 274.291 3.173 0 50 CGAA CN(C(=O)OC(C)(C)C)c1ccc(Cl)cc1C(=O)O 2580912 XCSUEKNXBQVILR-UHFFFAOYSA-N 285.727 3.410 0 50 CGAA in-vitro CC(=O)c1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 2909480 SSFXKXMACUFYPB-KDOFPFPSSA-N 299.370 3.205 0 50 CGAA c1cncc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)c1 328638192 PBAUPSPYGOPDTO-INIZCTEOSA-N 282.391 3.021 0 50 CGAA C[C@@]1(CN[C@H]2CCCC[C@H]2F)OCCc2sccc21 2325801870 YXSAZRYKFCCFLB-IPYPFGDCSA-N 283.412 3.406 0 50 CGAA CC(=O)c1sccc1OC[C@@]1(C)CSC(C)=N1 2325803200 XDDSRSOGHIHSLZ-LBPRGKRZSA-N 269.391 3.253 0 50 CGAA CCOC(=O)c1c(C=O)c(C)n(-c2ccccc2)c1C 165877 BGDYIZGTPVRWAM-UHFFFAOYSA-N 271.316 3.083 0 50 CGAA CCOc1cc(-c2noc(-c3ccncc3)n2)ccc1OC 2197839 ALQJLKRMSQNIBZ-UHFFFAOYSA-N 297.314 3.206 0 50 CGAA CCCCNS(=O)(=O)c1cc(Cl)ccc1Cl 2986155 GZTKJVPOROKRPU-UHFFFAOYSA-N 282.192 3.072 0 50 CGAA CCOC(=O)[C@H]1CCCN(CC[C@@H](C)c2ccccc2)C1 4197846 BDNVMTUHBXMNIJ-WBVHZDCISA-N 289.419 3.455 0 50 CGAA CC(C)(CC(=O)O)CC(=O)Nc1ccc2c(c1)CCCC2 4769746 FCLMBRVPQYVHQH-UHFFFAOYSA-N 289.375 3.395 0 50 CGAA C[C@H](NC(=O)c1cc2c(s1)CC[C@@H](C)C2)[C@@H]1CCCO1 6727523 HXSXBZNWZFTCMS-MDZLAQPJSA-N 293.432 3.170 0 50 CGAA CCC(CC)N(CCc1ccccc1)C(=O)c1cncn1C 55324828 KBAIZIZNJTWCLQ-UHFFFAOYSA-N 299.418 3.294 0 50 CGAA Nc1ccnc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1 67676721 XEZZGEKPCHIGND-INIZCTEOSA-N 299.349 3.170 0 50 CGAA C[C@H](NC(=O)[C@@H]1CCC(F)(F)C1)[C@H]1C[C@H]2CC[C@H]1C2 252491221 LJFYVEQYQDLBJC-JZRPKSSGSA-N 271.351 3.363 0 50 CGAA Nc1cc(C(=O)Nc2ccc(F)cc2)ccc1Cl 20193810 KBIXTXKJMPLHMV-UHFFFAOYSA-N 264.687 3.314 0 50 CGAA CCCCn1ncc(NC(=O)[C@H](CCC)NC(C)C)c1C 355145879 FNXIFULVMHIMLR-AWEZNQCLSA-N 294.443 3.097 0 50 CGAA O=C(CCc1ccccc1)NC[C@H]1OCCc2ccccc21 72690 KTIAZEWHQOUCNY-GOSISDBHSA-N 295.382 3.049 0 50 CGAA CN(C)CC[C@H](O)c1cc(Cl)sc1Cl 4489514 PQMZCGBHWBPQDB-ZETCQYMHSA-N 254.182 3.040 0 50 CGAA COc1ccc(F)cc1CN(Cc1cccnc1)C1CC1 215550965 IFISDMMNNYZENS-UHFFFAOYSA-N 286.350 3.394 0 50 CGAA c1cn(CCCCN2CCCCCC2)c(C2CC2)n1 71749865 AWEJHNDRRXICKX-UHFFFAOYSA-N 261.413 3.417 0 50 CGAA O=C(N[C@H]1C[C@@H]1c1ccccc1OC(F)F)OC1CCC1 496083437 QRLITUSAWYUQHS-NEPJUHHUSA-N 297.301 3.423 0 50 CGAA COc1ccc(F)c(Br)c1Br 75903191 HLAADMZZIQTLKQ-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA O=C(N[C@@H]1CCCC12CCOCC2)[C@@H]1CC12CCCCC2 334459305 SFQQDCPUIASTGN-LSDHHAIUSA-N 291.435 3.422 0 50 CGAA CC1(C)CC[C@H](c2nc(-c3nccc4[nH]ccc34)no2)O1 289263318 RAQQWTWOYYZIAH-LLVKDONJSA-N 284.319 3.243 0 50 CGAA COc1ccc(F)cc1C(=O)N1CCC[C@H](C2CC2)C1 290864103 JVPUBUDVRFUNSZ-LBPRGKRZSA-N 277.339 3.097 0 50 CGAA Cc1cccc(NC(=O)c2cccc3c2ccn3C)n1 40283064 SISFQNKATFHAFD-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA Cn1ncc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21 144970535 MDOHBHVKAWMFFN-UHFFFAOYSA-N 287.269 3.104 0 50 CGAA in-vitro CCC(=O)NCc1ccccc1-c1ccnc(C)c1 96130496 VMHNRDYLIFYINV-UHFFFAOYSA-N 254.333 3.083 0 50 CGAA Cc1nc(C)c(C)c(C[C@@H]2COc3ccccc3C2)n1 91746842 GNNGSGOLFZZGPQ-CQSZACIVSA-N 268.360 3.196 0 50 CGAA COC(=O)c1ccc(-c2ccc(C(=O)N(C)C)cc2)c(C)c1 97757326 VYUULIDBMREHHE-UHFFFAOYSA-N 297.354 3.150 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1 245495252 PCKMBDCQNRPUBY-FICVDOATSA-N 272.348 3.020 0 50 CGAA O=C(O)[C@@H]1[C@H]2CCCC[C@H]2[C@H]2CCCC[C@H]2[C@H]1C(=O)O 247435427 VQJKDKUTKJJQSH-QQOHENMQSA-N 280.364 3.014 0 50 CGAA COCCc1nc([C@@H](c2ccccc2)C2CCCC2)n[nH]1 584888954 QDGBXFCMHBXUBL-INIZCTEOSA-N 285.391 3.316 0 50 CGAA C[C@@H](Sc1nc(O)ncc1F)c1ncc(C(C)(C)C)o1 1875281861 AYVKEZAPNLEYIO-SSDOTTSWSA-N 297.355 3.460 0 50 CGAA c1ccc([C@H](CNCc2ncc[nH]2)N2CCCCCC2)cc1 952960192 ICIMHHVRPHMZQG-KRWDZBQOSA-N 298.434 3.117 0 50 CGAA C=CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1 1336724148 OTTIPQGONIWBJK-UHFFFAOYSA-N 263.300 3.150 0 50 CGAA COc1ccccc1/C=C/C(=O)O[C@H]1CCc2cccnc21 170608876 JCQCQRRCWSKGFL-SOGBHIHOSA-N 295.338 3.334 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2sccc2C)c(O)n1 680402778 VQVJYMSJTZWFHM-GHMZBOCLSA-N 288.372 3.208 0 50 CGAA Cc1ccc(CN(C)S(=O)(=O)c2cccs2)cc1F 682938735 MKSHZMJQTOVBPY-UHFFFAOYSA-N 299.392 3.016 0 50 CGAA Cc1ccc(F)c(OCc2nc(-c3cccc(N)c3)no2)c1 764747997 IXTZHJSNHHZGJW-UHFFFAOYSA-N 299.305 3.345 0 50 CGAA CCC[C@]1(C(=O)O)CCCN(C(=O)c2csc(C)c2)C1 91965063 VSIWCXYEHAOBNI-HNNXBMFYSA-N 295.404 3.164 0 50 CGAA Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[N@]2C)cc1 1857525448 WHAAUFCZCBFHTF-JFIYKMOQSA-N 251.329 3.233 0 50 CGAA CC[C@H](C(C)=O)n1nc(-c2ccc(Cl)cc2)ccc1=O 5664371 HBSIMBGWHBGFAS-CQSZACIVSA-N 290.750 3.104 0 50 CGAA CCO[C@@H](c1ccccc1OC)n1nnc2ccccc21 5334939 KQLCWEABWSEVGY-INIZCTEOSA-N 283.331 3.023 0 50 CGAA Cc1ccc2nc(-c3ccc(F)c(C)c3)c(CC(=O)O)n2c1 11569959 OCKJQYMQBHWIQY-UHFFFAOYSA-N 298.317 3.384 0 50 CGAA Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C)nc1 11865911 YEISTMVSBSJMFE-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA COCCCNCc1ccc(-c2ccc([C@H](C)O)cc2)o1 12383711 JGYIIIWQVOCKCF-ZDUSSCGKSA-N 289.375 3.126 0 50 CGAA Cc1nc(NC(=O)c2c(F)cccc2F)sc1C 13331224 MCPVIKHHVVVGCD-UHFFFAOYSA-N 268.288 3.290 0 50 CGAA c1cncc(-c2noc(-c3cc4ccccc4[nH]3)n2)c1 19794669 IRFBDRXCRVQPJZ-UHFFFAOYSA-N 262.272 3.280 0 50 CGAA C[C@@H]1CC(=O)c2cnc(N3c4ccccc4C[C@H]3C)nc2C1 19957362 HHSLUIKBLCFCGD-NWDGAFQWSA-N 293.370 3.324 0 50 CGAA CC1(C)CC[C@@H](N2CCC(CCN3CCCC3=O)CC2)C1 1857676597 JJMZVEXEHRKVCO-MRXNPFEDSA-N 292.467 3.290 0 50 CGAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O 105302 REIPZLFZMOQHJT-UHFFFAOYSA-N 255.632 3.141 0 50 CGAA in-vitro O[C@H](/C=C/c1ccccc1)[C@H](O)/C=C/c1ccccc1 393711 AVIIWHKOUNFPIY-XSBOGERCSA-N 266.340 3.135 0 50 CGAA in-vitro C[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccccc1 8181610 WKFJANAHVSVLJZ-JTQLQIEISA-N 261.271 3.456 0 50 CGAA O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1ocnc1C1CC1 367692282 ZALNTYBFAQEMKA-HDJSIYSDSA-N 282.343 3.228 0 50 CGAA C=CC(=O)N(CCc1ccc(C)cc1)CC(F)(F)F 1120553276 WSAMSILAHWGYCH-UHFFFAOYSA-N 271.282 3.114 0 50 CGAA CC(C)(C)CC1CC(NC(=O)OC(C)(C)C)(C(=O)O)C1 1857783543 XHXAIUYWHPOWFZ-UHFFFAOYSA-N 285.384 3.181 0 50 CGAA CC(=O)c1cccc(NC(=O)COc2cccc(C)c2)c1 63628 JRTHFUQXZXEUEM-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA CCC(=O)NC(=S)Nc1ccc(C(C)C)cc1 359634 OJBRLVPLFDPNCD-UHFFFAOYSA-N 250.367 3.033 0 50 CGAA Cc1cc(C(=O)Nc2cccc(Cl)c2C)no1 426269 YMKJDCDNFQXXNB-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA COc1cc(OC)cc(C(=O)NC(C(C)C)C(C)C)c1 581798 UYTCNOSBYMIPCJ-UHFFFAOYSA-N 279.380 3.114 0 50 CGAA CCN(CC)CCOC(=O)c1ccc(C(C)(C)C)cc1 2816064 YKBVNJDUCONDHE-UHFFFAOYSA-N 277.408 3.483 0 50 CGAA Fc1ccccc1NC(=S)NCc1ccccc1 4685196 OXKDJKJWFSTETA-UHFFFAOYSA-N 260.337 3.312 0 50 CGAA C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1 247974093 CAOPRYUDNXTMLC-WDBKCZKBSA-N 293.794 3.338 0 50 CGAA CC(C)(C)c1cc(N)n(-c2cnc3ccccc3c2)n1 117983133 DXSMYSIGFCYLHP-UHFFFAOYSA-N 266.348 3.300 0 50 CGAA Fc1ccccc1N1CCN(Cc2ccccc2)CC1 55543328 KSZGBCWNMNNBRC-UHFFFAOYSA-N 270.351 3.148 0 50 CGAA C[C@@H](c1nccs1)N(C)Cc1cccc(-c2ncn[nH]2)c1 20455094 YQDPPNQBWRDLIX-NSHDSACASA-N 299.403 3.121 0 50 CGAA FCCCn1ccc(-c2cccc(-c3cncnc3)c2)n1 20858670 OSUOMATVXVMJQX-UHFFFAOYSA-N 282.322 3.367 0 50 CGAA CCCc1ccc(O[C@@]23CCCN(CC2)C3)c(OC)c1 67920921 GOMVKTOQURTJQW-KRWDZBQOSA-N 275.392 3.265 0 50 CGAA CC[C@H](C)C(=O)N[C@H](C)[C@H]1CCN(Cc2ccccc2)C1 352597335 IUUMEAJQFVGVKG-UXLLHSPISA-N 288.435 3.059 0 50 CGAA CC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccccc1 145289459 URNODHBNZBHLOE-HNNXBMFYSA-N 270.357 3.446 0 50 CGAA NC(=O)/C=C\c1cccc(OCc2ccccc2Cl)c1 409416155 YEEUDBJBHZXVPA-HJWRWDBZSA-N 287.746 3.418 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)NC(=O)C2CCCCC2)c1 67321092 NTDNRTRDMSYJRW-CYBMUJFWSA-N 288.391 3.019 0 50 CGAA C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1 2272 DKYWVDODHFEZIM-LLVKDONJSA-N 254.285 3.106 0 50 CGAA biogenic,fda C[C@@H]1CCC[C@H](C(=O)N2CCCN(C3CCCC3)CC2)C1 172941243 ZDZUBEPAYMATCB-CVEARBPZSA-N 292.467 3.290 0 50 CGAA Cc1nc2ccccc2cc1C(=O)N[C@H]1CCOC(C)(C)C1 153923912 AVZQFAFMGOLVGG-AWEZNQCLSA-N 298.386 3.231 0 50 CGAA CCCc1cnc(C)nc1-c1ccnc2c1ccn2C 72133653 HKQQUSIZWIIQIL-UHFFFAOYSA-N 266.348 3.291 0 50 CGAA Cc1nc2ccccc2n1CCc1noc(C(C)(C)F)n1 331724771 MGRNFWYUDCJPGB-UHFFFAOYSA-N 288.326 3.175 0 50 CGAA Cc1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)cc1C 71404173 FBVMADDNXJZIHQ-GOSISDBHSA-N 287.403 3.365 0 50 CGAA O=C(NC1(c2ccc(Cl)cc2)CCC1)[C@H]1CCCCO1 124047614 IPRABLWKAHZCQU-CQSZACIVSA-N 293.794 3.405 0 50 CGAA C[C@@H]1c2ccccc2CN1c1ncnc2[nH]ccc12 340794845 JDQIPQGHPBZCLE-SNVBAGLBSA-N 250.305 3.039 0 50 CGAA CC(C)(C)C[C@@H](O)CC(=O)N1CC2(CC2)c2ccccc21 291720979 BEVHGHDLNJVQRM-ZDUSSCGKSA-N 287.403 3.252 0 50 CGAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccco2)cn1 95515125 ZWYRBKRQICOQHU-CYBMUJFWSA-N 271.320 3.352 0 50 CGAA Cc1ccc2[nH]c(-c3nc([C@H]4CCOC4)no3)cc2c1 96153740 KGCLQRASMJXZPZ-JTQLQIEISA-N 269.304 3.030 0 50 CGAA CCCn1ccnc1CN1CCN(c2ccccc2)C[C@H]1C 244691772 JJARYQQKRMCOSC-MRXNPFEDSA-N 298.434 3.004 0 50 CGAA CCOCC1(CNC(=O)c2ccc3ncccc3c2)CCC1 534587167 XZGYBOPKDMZDQY-UHFFFAOYSA-N 298.386 3.171 0 50 CGAA COc1ccccc1Cc1nc([C@@H]2CC23CCC3)n[nH]1 824821861 LPZYLFXHHOZCKX-LBPRGKRZSA-N 269.348 3.062 0 50 CGAA CCN1CCCC[C@H]1CNc1nc(-c2ccccc2)no1 674263123 SZEPSZDWTYHRTD-AWEZNQCLSA-N 286.379 3.023 0 50 CGAA CCCc1noc(CN(C)Cc2cccc3cc[nH]c23)n1 670453884 BUNQNOAYKRIIDC-UHFFFAOYSA-N 284.363 3.135 0 50 CGAA c1ccc2c(CCCN3CCCc4n[nH]cc43)cncc2c1 1875267260 JVUCANPWHVERSF-UHFFFAOYSA-N 292.386 3.343 0 50 CGAA Cc1nc(N[C@@H]2[C@H](C)O[C@H](C)[C@H]2C)cc(-c2ccccn2)n1 1875268470 HYULXQFYTCYFKP-RHPZDQPFSA-N 298.390 3.071 0 50 CGAA C[C@]1(CO)CCN(c2ccc3cnc(Cl)cc3c2)C1 1875269413 VVLUOVPADDTFIY-HNNXBMFYSA-N 276.767 3.097 0 50 CGAA Cc1ocnc1CNCc1cn(C)nc1C1CCCCC1 1875284903 UCWUQSDHWZIQOT-UHFFFAOYSA-N 288.395 3.054 0 50 CGAA COC1(COC(=O)c2nc(Cl)sc2C(C)C)CC1 1875278442 ZTCQSWUPNZSFOF-UHFFFAOYSA-N 289.784 3.256 0 50 CGAA C[C@H](C[C@@H](C)SC1CCCC1)NCc1cc[nH]n1 888098673 NSECJHFPKLXPHF-VXGBXAGGSA-N 267.442 3.342 0 50 CGAA C=CC(=O)N[C@@H](CC)CSc1ccc(C)c(C)c1 1775999236 CIUFMIKAULHOCE-ZDUSSCGKSA-N 263.406 3.476 0 50 CGAA C[C@H](CSC(C)(C)C)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 248163741 SOMIQBUNLJYMMR-FDYHWXHSSA-N 271.470 3.310 0 50 CGAA CCC1=C(C(=O)Nc2ccnn2[C@H](C)C2CC2)CCCO1 191094860 VKEULUZDXDVYPU-LLVKDONJSA-N 289.379 3.267 0 50 CGAA CC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 198375301 UQKRHXSWHKYACT-CYBMUJFWSA-N 299.157 3.494 0 50 CGAA Cc1cc(N(C)C[C@H]2CCOC2)nc2cc(F)ccc12 1506429084 VBKNMSCKVIFVEG-GFCCVEGCSA-N 274.339 3.155 0 50 CGAA Cc1cc(NC(=O)/C=C/c2c(F)cccc2Cl)no1 461398 VAGSNMYNYBGSIR-AATRIKPKSA-N 280.686 3.427 0 50 CGAA CC(C)CC(=O)[C@H]1CCCN(CCSC(C)C)C1 1704353928 OXPAROJMIPGZJF-AWEZNQCLSA-N 271.470 3.455 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)cc1 250264219 WFSMPNNJDKSOHS-YUELXQCFSA-N 277.339 3.043 0 50 CGAA CC1(C)CC[C@H](N2CCc3[nH]nc(C4CC4)c3C2)C1 1857682064 HBDUMXMOJJKGHU-LBPRGKRZSA-N 259.397 3.224 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1nc[nH]c2nccc1-2 1772712030 ZPVRERBMSWWGLB-UHFFFAOYSA-N 259.696 3.244 0 50 CGAA CCc1cc(NC(=O)[C@](C)(O)C2CCC2)ccc1C 487195093 DVVGKRWJCQASHH-MRXNPFEDSA-N 261.365 3.047 0 50 CGAA CC(C)c1cc(C(=O)NC2CCN(C(C)C)CC2)cs1 12382876 ROYKDYFEEVTKMY-UHFFFAOYSA-N 294.464 3.474 0 50 CGAA CCc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1 13119569 BOADFAYUAKQUSG-UHFFFAOYSA-N 279.339 3.387 0 50 CGAA CCC[C@@H](C(=O)c1ccc(OC)c(OC)c1)N1CCCC1 13682144 AGRVUDWDZKZCAA-AWEZNQCLSA-N 291.391 3.151 0 50 CGAA in-vitro CCCCc1ccc(C(=O)NC2CCN(CC)CC2)cc1 16604806 TZULXWMMYPUQBM-UHFFFAOYSA-N 288.435 3.243 0 50 CGAA Cc1ccc(C(=O)COC(=O)/C=C/c2ccco2)cc1 2784597 IVCTVNLGHWMYSW-CMDGGOBGSA-N 270.284 3.027 0 50 CGAA c1cn(C[C@H]2CCCO2)c(-c2ccc3cc[nH]c3c2)n1 1875244582 ORGZAFAJISVADP-CQSZACIVSA-N 267.332 3.210 0 50 CGAA O=C(N[C@H]1CCc2cc(F)ccc21)c1cc(C2CC2)no1 225644256 FSWIPZSETRHTBB-ZDUSSCGKSA-N 286.306 3.108 0 50 CGAA CCN1C(=O)c2ccccc2N[C@@]12CCOC1(CCC1)C2 334878459 DVLIDUVALMNTOW-KRWDZBQOSA-N 286.375 3.004 0 50 CGAA CCc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1CC 580332472 WQGRJSMGMFYDDV-SFHVURJKSA-N 296.414 3.320 0 50 CGAA O=C(O)c1csc(CN(Cc2ccccc2)C2CC2)n1 383744245 SXRSUVUYFOIPMX-UHFFFAOYSA-N 288.372 3.006 0 50 CGAA Cc1ncccc1C(=O)Nc1cccc(N2CCCC2)c1 264543139 MTNSEJBTWNQKFH-UHFFFAOYSA-N 281.359 3.243 0 50 CGAA Cn1nc(CNc2nnc(C3CCCC3)o2)c2ccccc21 905427908 NLPFYYSOPWRBMY-UHFFFAOYSA-N 297.362 3.226 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C 367562 OEBQYCHJTKOOIS-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Cc1cnccc1CN1CC[C@H]1c1ccc(F)cc1 252509854 YWZSYZFTEFUVFL-INIZCTEOSA-N 256.324 3.476 0 50 CGAA Cc1ccn(-c2ccc(NC(=O)c3cccs3)cc2)n1 4520628 PIEHEWSLPWZSNY-UHFFFAOYSA-N 283.356 3.495 0 50 CGAA CC(C)(C)OC(=O)N1Cc2ccc(Br)nc2C1 221127159 FNHMWUZWVPZOOH-UHFFFAOYSA-N 299.168 3.095 0 50 CGAA CSc1cccc(N[C@@H](C)C(=O)Nc2nccs2)c1 20403352 OSHZIOJYYIDIRN-VIFPVBQESA-N 293.417 3.304 0 50 CGAA Cc1nocc1CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C 2325865481 DVQKZHGSQXIRKO-GJZGRUSLSA-N 289.375 3.451 0 50 CGAA CCCCOc1ccc(C(=O)N[C@]2(C)CCC(=O)C2)cc1 2325893850 RCTRHYYAYRPPIG-QGZVFWFLSA-N 289.375 3.107 0 50 CGAA O=C(c1ccc(F)cc1C(F)(F)F)N1CCCC1 130320182 FBECJQRALLCJER-UHFFFAOYSA-N 261.218 3.081 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NC(C)(C)C)cc1 382519 SDJLPBUXGLBUJE-NSHDSACASA-N 251.395 3.390 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1OC 438040 HMIZSDFZFDTKOG-HNNXBMFYSA-N 285.343 3.491 0 50 CGAA COc1ccc(CC(=O)N2CC[C@@H](c3ccccc3)C2)cc1 458991 HGWAXQZDYGVXOK-QGZVFWFLSA-N 295.382 3.254 0 50 CGAA CC1(C)CC(=O)c2cnc(NCc3ccccc3)nc2C1 477854 LXJUVIFHRCBCPF-UHFFFAOYSA-N 281.359 3.244 0 50 CGAA COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1C 581258 LTQTXKBSFVHWNJ-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA CCOCCOC(=O)Nc1c(C)cccc1CC 2172108 MVSPAGJVOIRXEK-UHFFFAOYSA-N 251.326 3.142 0 50 CGAA Cc1ccccc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C 2389129 WWDMSBGBNGEQDH-LBPRGKRZSA-N 279.336 3.036 0 50 CGAA COC(=O)c1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 2774178 WKJFCDMOKUFFGZ-LSDHHAIUSA-N 295.338 3.215 0 50 CGAA O=C(NCc1ccccc1)c1sccc1Cl 4542620 JRSGIIPZBPHPDS-UHFFFAOYSA-N 251.738 3.332 0 50 CGAA CCn1c([C@@H](C)Oc2ccc(F)cc2)n[nH]c1=S 6635290 LRZFYXLDPCBIEJ-MRVPVSSYSA-N 267.329 3.240 0 50 CGAA O=C(CCNc1ccccc1C(=O)O)c1ccccc1 6690967 SQHMOQSJYYRLJA-UHFFFAOYSA-N 269.300 3.070 0 50 CGAA COc1cccc(NC(=O)NCCc2ccccc2)c1 6741467 NVHMUONSHBCBHF-UHFFFAOYSA-N 270.332 3.059 0 50 CGAA CC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C 10773430 IVWVMDANRFMDJM-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA CCCCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21 8046515 WHFLHQWZVJKIFF-UHFFFAOYSA-N 289.375 3.040 0 50 CGAA CCOc1ccc(NC(=O)[C@H]2COc3ccccc3C2)cc1 8112790 FDTJDRCKAABVSO-CQSZACIVSA-N 297.354 3.275 0 50 CGAA Cc1ccc(NC(=O)c2cc(C)on2)c(Br)c1 8985824 FXAHBVQJWHRLNB-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA COC(=O)c1cc(-c2ccc(O)cc2F)cs1 65341040 QKOTZMYMVCFHRM-UHFFFAOYSA-N 252.266 3.046 0 50 CGAA Cc1ccc(-n2nc(C3CC3)nc2-c2ccncn2)cc1C 65395883 WSPOHMSLTQYBRE-UHFFFAOYSA-N 291.358 3.219 0 50 CGAA Cc1cc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)nc(C2CC2)n1 230125180 PBUCEJRQOKXDAG-BFHYXJOUSA-N 273.380 3.032 0 50 CGAA Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O 4448 FELGMEQIXOGIFQ-CYBMUJFWSA-N 293.370 3.129 0 50 CGAA biogenic,fda COc1c(Br)cc(Br)cc1C=O 1410687 NJFNLMDSRHQQNR-UHFFFAOYSA-N 293.942 3.033 0 50 CGAA biogenic CCOC(=O)c1sc(-c2cccc(O)c2)nc1C 68479904 RBLKTMVSJHHLGF-UHFFFAOYSA-N 263.318 3.001 0 50 CGAA in-vitro O=c1c(-c2ccc(Cl)cc2)c[nH]n1-c1ccccc1 3133800 NQOFGHFQXWHDHE-UHFFFAOYSA-N 270.719 3.486 0 50 CGAA c1ccc(-c2nc(-c3nc4ccncc4[nH]3)cs2)nc1 154628602 YPMOWWTXZBAOLE-UHFFFAOYSA-N 279.328 3.143 0 50 CGAA Cc1noc(-c2cccc(NC(=O)c3ccccc3)c2)n1 33012759 ZBOWPDPGKURVPE-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA CC(C)(C)OC(=O)N1CCCC(=O)c2ccccc21 126403947 GZTJSWHYRBJPSB-UHFFFAOYSA-N 261.321 3.405 0 50 CGAA Cc1ccccc1CC[C@@H]1CCCN(c2ccnc(N)n2)C1 72426479 FWGIPSUOPCYXPQ-HNNXBMFYSA-N 296.418 3.216 0 50 CGAA CCc1ccccc1CN(C)[C@@H](C)Cc1cnccn1 215016097 PERIPUZTUOBGNH-AWEZNQCLSA-N 269.392 3.102 0 50 CGAA CN(C)CC(C)(C)CN(C)Cc1cccc2cnccc12 215519049 WTOCGPZZMXMERJ-UHFFFAOYSA-N 285.435 3.254 0 50 CGAA O=C([C@@H]1CC=CCC1)N1CCC(c2ccncc2)CC1 77457730 LRPYFZKIRRURLU-MRXNPFEDSA-N 270.376 3.144 0 50 CGAA OC1CCN(c2nc3cc(Cl)cc(Cl)c3o2)CC1 336366399 HJRRETOZPCWDFO-UHFFFAOYSA-N 287.146 3.096 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2cccs2)C1 44791133 QNWSHQFEYPPQBN-GFCCVEGCSA-N 296.436 3.237 0 50 CGAA O=C(NCCc1ccccc1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 241810022 SCMHESUUMBRFNW-HSFUPAIVSA-N 298.430 3.353 0 50 CGAA CO[C@H](C)c1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426723862 KLEIXYUUPNPVTB-GFCCVEGCSA-N 299.374 3.157 0 50 CGAA CC[C@@H](NCc1ncc(C)s1)c1c(C)noc1C 182430226 GVNKXVDVFLETIQ-LLVKDONJSA-N 265.382 3.297 0 50 CGAA COC(=O)c1cc(-c2cccc(OC)c2)ccc1F 97757094 BMSJCGNCYFPGOU-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA C[C@@]1(c2ccccc2)CCCN(c2cc(CO)ccn2)C1 95372475 GMPMPROUBQXBOZ-GOSISDBHSA-N 282.387 3.132 0 50 CGAA CC(C)(C)Cc1nnc(NCc2ccc3c(c2)CCO3)o1 181964394 YVJYRLNJUFHXEQ-UHFFFAOYSA-N 287.363 3.205 0 50 CGAA CN(Cc1cscn1)Cc1cncn1Cc1ccccc1 526083581 VYAHFRZKUJGLSR-UHFFFAOYSA-N 298.415 3.020 0 50 CGAA CC(C)O[C@H]1C[C@@H](OC(=O)c2cccc3ccncc23)C1 842817338 AIBFWVZKYNZNQX-OKILXGFUSA-N 285.343 3.348 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1ccc(F)cc1Cl 1875378777 KBXRQIUMWLRZIS-MEDUHNTESA-N 257.736 3.198 0 50 CGAA FC(F)Sc1ccc(CNC2(c3ncon3)CC2)cc1 1308953500 CUMWZDOGMMUSDF-UHFFFAOYSA-N 297.330 3.163 0 50 CGAA COc1ccc(C[C@H](C)C(=O)Nc2cc(C3CC3)n[nH]2)cc1 270420741 FMADLIFEVSMHED-NSHDSACASA-N 299.374 3.113 0 50 CGAA C[C@@H](NC1(CO)CC1)c1ccc(SC(F)F)cc1 170068523 JNZRGORRYQIERW-SECBINFHSA-N 273.348 3.177 0 50 CGAA O[C@@H]1CCOc2c(NCCc3ccccc3F)cccc21 187525266 GOCMBBYRMSQXDZ-MRXNPFEDSA-N 287.334 3.296 0 50 CGAA CC1=CCCN(C(=O)c2ccc(F)c(Cl)c2)C1 280621550 FVEWMIWCOMHMCI-UHFFFAOYSA-N 253.704 3.271 0 50 CGAA Cc1ccc(CNCc2cccc(C(N)=O)c2)cc1Cl 193731674 CCUSEOJRFRJSRH-UHFFFAOYSA-N 288.778 3.037 0 50 CGAA CC(C)[C@@H]1CCCN(C(=O)CCc2cncs2)CC1 565731348 ZWACVCYVSRUZCW-CYBMUJFWSA-N 280.437 3.360 0 50 CGAA Cc1cnc([C@H](C)NC(=O)c2sccc2C2CC2)o1 679350404 GVNHVJVLDWKZDM-VIFPVBQESA-N 276.361 3.413 0 50 CGAA CN1CCC(N(C)C/C(Cl)=C/c2ccccc2)CC1 218836 MEZHOKWEUJBGCF-QINSGFPZSA-N 278.827 3.292 0 50 CGAA C[C@@H]1CCCC[C@H]1CC(=O)NCc1cncc(F)c1 1616038227 YLJPINFJLKTKLY-YPMHNXCESA-N 264.344 3.053 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccc(OC)cc1 13328715 OMQXQKGEMGUJMO-JTQLQIEISA-N 288.347 3.045 0 50 CGAA CCc1nn2c(N(C)C)cc(C)nc2c1-c1ccc(F)cc1 13690510 GESGRUQRZSRBKG-UHFFFAOYSA-N 298.365 3.472 0 50 CGAA Cc1cnnc(N(C)C[C@H]2CCN(c3ccccc3)C2)c1C 1857673970 UZSDFPGZAODDCS-MRXNPFEDSA-N 296.418 3.056 0 50 CGAA COc1cc(C)ccc1C(=O)Nc1cnn(CC(C)C)c1 548042166 KUDQKAUFNJKXCP-UHFFFAOYSA-N 287.363 3.108 0 50 CGAA CCOc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 463310 FNDUWCLSVHGEJG-UHFFFAOYSA-N 295.335 3.025 0 50 CGAA COCc1cccc(NC(=O)Nc2ccccc2)c1 24741527 FTONPXLVWLQLEF-UHFFFAOYSA-N 256.305 3.477 0 50 CGAA COC(=O)c1ccc(C(F)F)cc1Br 260362872 MOPQMNIBIAPLRT-UHFFFAOYSA-N 265.053 3.173 0 50 CGAA Cc1ccc2cccc(C(=O)N[C@@H]3C[C@]3(C)C(F)F)c2n1 2325803709 WSQCUSMBDCQJLE-WBMJQRKESA-N 290.313 3.317 0 50 CGAA C1C[C@H](c2nc([C@H]3CCSC3)no2)[C@H]2C[C@H]2C1 2325824849 SWHIDLFGODQGPQ-RCWTZXSCSA-N 250.367 3.194 0 50 CGAA CCc1cc(-c2ccc(C(=O)O)c3oc(C)cc23)n(C)n1 2325874334 IXGDBCVPYMZTCO-UHFFFAOYSA-N 284.315 3.402 0 50 CGAA COC(=O)[C@@]1(C)CC[C@@H](C(=O)Nc2ccccc2)C1(C)C 191286 VMOPSYWCCOJXBB-SUMWQHHRSA-N 289.375 3.241 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N1C[C@H](C)O[C@H](C)C1 396838 FUUPFBSBQJLVGD-PHIMTYICSA-N 282.771 3.290 0 50 CGAA COc1cccc(C(=O)Nc2ccccc2F)c1OC 496545 SBHGIMKHBKTSFO-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA CCC(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1 572086 OGHFNGPSEUQQHB-UHFFFAOYSA-N 283.327 3.392 0 50 CGAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cnccn1 1052282 NEACNAURCXYZBM-UHFFFAOYSA-N 285.347 3.035 0 50 CGAA C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1CCCO1 1054287 CSUWUMSISIOPCT-WFASDCNBSA-N 275.392 3.281 0 50 CGAA CC(C)(Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 1448298 WHMYBBKTOPKERU-UHFFFAOYSA-N 283.371 3.072 0 50 CGAA CCCCCNS(=O)(=O)c1ccc2ccccc2c1 2866341 BMRDSUYAQXTOCR-UHFFFAOYSA-N 277.389 3.308 0 50 CGAA O=C(CSc1ccc(F)cc1)Nc1ccccc1O 4842205 GFTZHHWPGDVJQO-UHFFFAOYSA-N 277.320 3.262 0 50 CGAA CN(C)C[C@@](C)(Oc1ccccc1)C(=O)c1ccccc1 6031972 CVYKYMGNMPBBKM-GOSISDBHSA-N 283.371 3.269 0 50 CGAA Cc1cccc(CSc2nnc(C3CC3)n2C)c1 6725790 JOYZZKKQHJPXMP-UHFFFAOYSA-N 259.378 3.293 0 50 CGAA CCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1 7964205 BGTXEBPSEFPNFV-UHFFFAOYSA-N 282.387 3.054 0 50 CGAA CCN(CC)Cc1c(C)nc2ccc(F)cc2c1O 8717107 GBSCVROOOWRRTP-UHFFFAOYSA-N 262.328 3.230 0 50 CGAA CCCn1c(=N)n(CC(=O)c2ccccc2)c2ccccc21 109712177 DLPCTZNFRYXMBS-UHFFFAOYSA-N 293.370 3.215 0 50 CGAA Cc1nc(N2C[C@H](C)C[C@@H](C)C2)[nH]c(=O)c1CCC(C)C 9058760 WKJXVHLLUOBVNG-CHWSQXEVSA-N 291.439 3.149 0 50 CGAA O=C(Nc1cnn(-c2ccccc2)c1)c1ccc(Cl)cn1 346013113 QRYZZOQMGOANAT-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA Cc1cc(C(=O)N(Cc2ccsc2)CC(C)C)[nH]n1 55037276 YUNPWWSMTRGPHW-UHFFFAOYSA-N 277.393 3.078 0 50 CGAA C[C@H](N)[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 114039617 DXIHDYCFZWJHIQ-SSDLBLMSSA-N 287.203 3.105 0 50 CGAA COCc1cccc(NC(=O)c2cccc(F)c2)c1 29143776 CHQGIUJMERGHNT-UHFFFAOYSA-N 259.280 3.224 0 50 CGAA Cc1nc(CC(=O)N[C@@H]2CCCc3ccccc32)cs1 21356927 SLVKNRNXEILJLK-OAHLLOKOSA-N 286.400 3.188 0 50 CGAA O=C(Cn1ccc2c(Cl)cccc21)Nc1cccnc1 32074485 ROGAVFPTKRQUJD-UHFFFAOYSA-N 285.734 3.328 0 50 CGAA Cc1n[nH]c(C[C@H](c2ccccc2)c2ccco2)n1 65369917 ZTBREZPZBZLDHU-CYBMUJFWSA-N 253.305 3.081 0 50 CGAA C[C@H]1CCCCCN1C(=O)c1ccccc1-n1cccn1 357785297 BKKOAWKAYAKSAP-AWEZNQCLSA-N 283.375 3.277 0 50 CGAA Cc1ccc(C(=O)N[C@H](C)c2ccc(O)cc2)cc1 1423399 BRHQELYVDNRHHY-GFCCVEGCSA-N 255.317 3.192 0 50 CGAA Cn1cc(CN2CCC3(CCNCC3)CC2)c2ccccc21 72147084 GTFDQGVGZQZCLX-UHFFFAOYSA-N 297.446 3.144 0 50 CGAA CC(C)C[C@H]1CCN(C(=O)c2ccc(Cl)cn2)C1 73185338 FIGKBEAFMIYNJE-LLVKDONJSA-N 266.772 3.243 0 50 CGAA CC(C)CCNC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1 71773590 KWAPEXIWYNEGAV-GFCCVEGCSA-N 291.222 3.245 0 50 CGAA in-vitro CC(=O)N1CCN(Cc2ccccc2)c2ccccc21 125930487 KDRAZPQFJFVHRC-UHFFFAOYSA-N 266.344 3.060 0 50 CGAA COc1c(F)cc(Br)cc1Br 4334616 AUZLPBBXLAWQLN-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA C[C@@H](O)c1cccc(-c2ccnc3c2ccn3C)c1 72157353 BXCODEUVWUPVQS-LLVKDONJSA-N 252.317 3.294 0 50 CGAA C[C@H](NC(=O)c1noc2c1CCCC2)C1CCCCC1 125463586 UMEMOCUDOGSIBW-NSHDSACASA-N 276.380 3.252 0 50 CGAA FC(F)(F)[C@@H]1CN(c2ccc3ccccc3n2)CCO1 71639517 ADFHMHDMYBHKCZ-LBPRGKRZSA-N 282.265 3.002 0 50 CGAA c1cc2ccc(NCc3ccc4nsnc4c3)nc2[nH]1 72428959 UVLQWDHVZMILMF-UHFFFAOYSA-N 281.344 3.180 0 50 CGAA CCOc1cc([C@H](O)C(Cl)(Cl)Cl)ccc1O 37625869 DVAGFVXUFIKSCK-VIFPVBQESA-N 285.554 3.195 0 50 CGAA O=C1C[C@@H]2C[C@H](c3nc(-c4ccc5c(c4)CCC5)no3)[C@H]1C2 333631528 GQBSDXYYXVAMNG-VQISRLSMSA-N 294.354 3.308 0 50 CGAA CC(C)c1scnc1C(=O)N[C@@H](C)c1ccccn1 289465494 WJCRVMXDCWZRJW-JTQLQIEISA-N 275.377 3.153 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](c2cccs2)C1 143003251 DLZXODFTSZFPID-SNVBAGLBSA-N 253.367 3.473 0 50 CGAA Cc1nnc(N[C@@H]2CCCC[C@H]2OCc2ccccc2)o1 95392934 GFYHCJNLPDHTGZ-HUUCEWRRSA-N 287.363 3.318 0 50 CGAA COC(=O)[C@H]1CCN(c2ccccc2)[C@H]1c1ccccc1 526056104 VOZSSGGBPFOQNU-IRXDYDNUSA-N 281.355 3.427 0 50 CGAA COc1cc(C2=NCCc3ccccc32)cc(OC)c1OC 96027552 MKVACXBGKQFAJL-UHFFFAOYSA-N 297.354 3.106 0 50 CGAA Cc1cnccc1CN(C)Cc1noc(C2CCCC2)n1 244716132 LIZMSOAWORKIAQ-UHFFFAOYSA-N 286.379 3.063 0 50 CGAA CCN(Cc1ccc(C)o1)Cc1ncc(C)c(O)c1C 253537024 UETMJCWBPYTRAF-UHFFFAOYSA-N 274.364 3.328 0 50 CGAA CC(C)c1cc(C(=O)N2CCCC[C@@H](C)C2)no1 184462111 OOTDFECEUYILKO-LLVKDONJSA-N 250.342 3.060 0 50 CGAA C=CC(=O)N1CC[C@H](c2cccc(C(F)(F)F)c2)C1 863971541 XZQQPAODNYBOIW-NSHDSACASA-N 269.266 3.207 0 50 CGAA CC(C)c1ocnc1C(=O)N[C@H]1CCc2ccccc2C1 584892513 TXWDYTUJPMYQSR-AWEZNQCLSA-N 284.359 3.085 0 50 CGAA C[C@H](C(=O)N1CCC[C@@H](C)[C@H]1C)c1cccc(O)c1 685943566 WHKONQAQDYYTSM-FRRDWIJNSA-N 261.365 3.143 0 50 CGAA Cc1ccsc1CNC1(C(C)(C)C(=O)O)CCC1 1875340840 UXKRGJSWBPJVPG-UHFFFAOYSA-N 267.394 3.180 0 50 CGAA C=CC(=O)Nc1ccc([C@@H]2OCCc3ccccc32)cc1 1776000143 BVNNVCMSXAUWEF-SFHVURJKSA-N 279.339 3.473 0 50 CGAA C=CC(=O)N1CCC[C@H](Cc2cc(Cl)ccc2OC)C1 1338389150 GVCJCEAXLNJLDV-GFCCVEGCSA-N 293.794 3.316 0 50 CGAA CCOC(=O)[C@H](C)[C@H](C)NCc1cccn1CCC(C)C 170601618 LDHXRXKGOUSNLR-CABCVRRESA-N 294.439 3.212 0 50 CGAA Cc1csc2ncnc(N3C[C@H](C4CC4)O[C@H](C)C3)c12 413265764 LEZIMZYMZYHEHS-ZYHUDNBSSA-N 289.404 3.003 0 50 CGAA FC(F)COc1ccccc1NCC[C@H]1CCCO1 189668296 UENBTVPTTXFDSI-LLVKDONJSA-N 271.307 3.312 0 50 CGAA CCn1nccc1CNc1ccc(SC)cc1OC 194497339 ZACWXKNPSVHSNC-UHFFFAOYSA-N 277.393 3.246 0 50 CGAA Cn1nccc1CN1CCCC[C@@H]1c1cccc(F)c1 1506405531 FQNPFNWDPNHJIN-MRXNPFEDSA-N 273.355 3.286 0 50 CGAA CC1(C)C[N@@]2C(c3ccc(Br)cc3)[N@]2C1 1857666937 CPYXGOFANCHCCU-GJZGRUSLSA-N 267.170 3.020 0 50 CGAA CC(C)CCNC(=O)c1ccc(Br)cc1 30388 FFFSIGVGVPPNKQ-UHFFFAOYSA-N 270.170 3.225 0 50 CGAA O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1 12576047 NGJLOFCOEOHFKQ-YVMONPNESA-N 273.235 3.029 0 50 CGAA in-vitro C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(F)c(F)c1 13426390 JRQUNGVAXKORDD-AOOOYVTPSA-N 253.292 3.368 0 50 CGAA CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccon1 16604632 UELSOLSWGUWHRH-LBPRGKRZSA-N 274.320 3.088 0 50 CGAA COc1ccc(-n2c(S)nnc2-c2ccccc2)cc1 18172927 WCQHVKHWSROSPQ-UHFFFAOYSA-N 283.356 3.232 0 50 CGAA CCn1c(S)nnc1[C@@H](C)Oc1cccc(C)c1C 6490128 CHBONOSKQMPUDM-LLVKDONJSA-N 277.393 3.344 0 50 CGAA in-vitro Cn1ncc2c1CCC[C@H]2NC(=O)[C@H]1CCCC(C)(C)C1 336507737 QIMHXAOJTFELEH-GXTWGEPZSA-N 289.423 3.130 0 50 CGAA COc1ccccc1CN[C@@H]1COCc2ccccc21 225974748 FDZVKDVYMUKHKG-MRXNPFEDSA-N 269.344 3.056 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)c2cccs2)c1 12383673 UZEKDVBVIKBODJ-SNVBAGLBSA-N 291.372 3.256 0 50 CGAA FC(F)c1cc(C(F)F)n(Cc2noc(C3CC3)n2)n1 952993284 MKSAJPJSCQJESS-UHFFFAOYSA-N 290.220 3.067 0 50 CGAA CC(C)N(C(=O)Cn1cnc2ccccc21)c1ccccc1 99281 NVMGVBOWWKYQPP-UHFFFAOYSA-N 293.370 3.478 0 50 CGAA Cc1ccsc1-c1cc(N)cc2c1OCCCO2 2325773163 YPOQKDAUQXTZHX-UHFFFAOYSA-N 261.346 3.467 0 50 CGAA Cc1cccc(NS(=O)(=O)c2cccs2)c1C 73770 SLXPGVJHPLHGLV-UHFFFAOYSA-N 267.375 3.166 0 50 CGAA O=C(Nc1nc2c(s1)CCCC2)c1ccccc1 175422 ABEJUGHRZYBBIP-UHFFFAOYSA-N 258.346 3.274 0 50 CGAA CCO[P@@](=O)(c1ccccc1)[C@@H](O)c1ccccc1 196694 ZSXYYFGHGVAOPG-BEFAXECRSA-N 276.272 3.318 0 50 CGAA OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1 278682 CZZQODMVFFVTMN-UHFFFAOYSA-N 275.779 3.335 0 50 CGAA Cc1ccc(NC(=O)CCCc2ccccc2)nc1 365452 DJTDUNXPQVVCBG-UHFFFAOYSA-N 254.333 3.351 0 50 CGAA Cc1cc(Cl)ccc1OCC(=O)NCc1cccs1 375666 AHMGVCMHIOQSGE-UHFFFAOYSA-N 295.791 3.405 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2CCc3ccccc32)c1 1460654 YUCMLOALDFTXBJ-CQSZACIVSA-N 281.355 3.352 0 50 CGAA COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12 2847074 ZKFALOZGMFUEOZ-UHFFFAOYSA-N 295.342 3.224 0 50 CGAA CN(C)C(=O)c1ccc(-c2cc(-c3ccccc3)no2)nc1 2356158887 CXKDTVRZWIGGCP-UHFFFAOYSA-N 293.326 3.105 0 50 CGAA COc1ccccc1C(=O)NCc1ccccc1Cl 3562295 NMMKWMNUHATXCI-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA CCSc1nnc2c3cc(F)ccc3n(CC)c2n1 4412388 UUQMGENKDJBZNI-UHFFFAOYSA-N 276.340 3.251 0 50 CGAA Clc1ccc(-c2nn3cnnc3s2)cc1Cl 4487556 JIFCAPNARGLCAM-UHFFFAOYSA-N 271.132 3.160 0 50 CGAA COc1cccc2cc(C(=O)NCCc3ccccc3)oc12 6747068 TYFQJEZMBBZSDE-UHFFFAOYSA-N 295.338 3.414 0 50 CGAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C)cc1C 28580360 FWFCDMXLLJUIGG-UHFFFAOYSA-N 289.400 3.437 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c1 100983225 FNSZCPQXGQUMFX-STQMWFEESA-N 289.762 3.326 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCCOc1cccc2ccccc12 501982981 ZQTXRYIOFGADGE-OAHLLOKOSA-N 283.371 3.381 0 50 CGAA CSc1cccc(NCc2n[nH]c(=O)c3ccccc23)c1 4002769 QMPDDKSDOWFJJR-UHFFFAOYSA-N 297.383 3.257 0 50 CGAA Cc1csc2c(-c3ccc4c(c3)OCCO4)ncnc12 32507852 KYZROBLQNNQXII-UHFFFAOYSA-N 284.340 3.438 0 50 CGAA COc1cnc(NC(=O)[C@H]2CCCc3ccccc32)s1 332015345 YREPZCBXDRPEKR-LBPRGKRZSA-N 288.372 3.210 0 50 CGAA C[C@H]1C(c2ccccc2)=[N+]([O-])[C@@](C)(c2cccs2)N1O 33838039 KGTAFXKBQLSUQB-NHYWBVRUSA-N 288.372 3.014 0 50 CGAA CS[C@H](C)CCN1CCC(OCc2cccnc2)CC1 72162788 ATHHEAUNLXEJJQ-CQSZACIVSA-N 294.464 3.204 0 50 CGAA C[C@H]1CCC[C@@H]1CC(=O)N1CCCc2occc2C1 377408060 PGNKCVOZERANAW-QWHCGFSZSA-N 261.365 3.381 0 50 CGAA C[C@@H](C(=O)N1CCC2(CCOCC2)[C@H]1C)c1ccccc1 335139161 LPOBMEFQCINURQ-HUUCEWRRSA-N 287.403 3.208 0 50 CGAA CC1=C(C(=O)N2CCC[C@H]2c2cccnc2)CCC1 335773975 XNMLMGPKDAUJTI-HNNXBMFYSA-N 256.349 3.246 0 50 CGAA COc1cccc(F)c1C(=O)N[C@H](C)c1ccc(C)nc1 223713497 XXZZUALLJATTFM-LLVKDONJSA-N 288.322 3.029 0 50 CGAA Cc1cccc(C(=O)NCc2ccoc2)c1Br 179262422 LGGMGZZLIGAURN-UHFFFAOYSA-N 294.148 3.281 0 50 CGAA COc1ccc(Cl)cc1-c1ccc(CNC(C)=O)cn1 97674249 HAQGHYRPNPHJNP-UHFFFAOYSA-N 290.750 3.047 0 50 CGAA Cc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1F 96150934 MDYLFZOEBASNLP-LBPRGKRZSA-N 280.343 3.072 0 50 CGAA CCOC(=O)C[C@H]1CCc2sc3ncnc(Cl)c3c21 147325635 VOFLOOBVRMJJBM-SSDOTTSWSA-N 296.779 3.328 0 50 CGAA Fc1cccnc1N1CCc2[nH]c(-c3ccccc3)nc2C1 95510651 QYARYQAGPJIXIH-UHFFFAOYSA-N 294.333 3.174 0 50 CGAA Fc1ccc2c(N3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)ncnc2c1 95363998 FKEZMCDXHXTVCL-HGSJOUDDSA-N 283.350 3.251 0 50 CGAA O=Cc1c[nH]c2cc(Br)c(Cl)cc12 252516783 WWTYGQFNQNVZMJ-UHFFFAOYSA-N 258.502 3.396 0 50 CGAA Cc1ccc2ncccc2c1-c1ncccc1C(=O)O 534653705 JWYSJHWNSSPTMH-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA CCCC[C@@]1(C)CCCN1CC(=O)OC(C)(C)C 725327995 CRRAZWQMTUUHPR-HNNXBMFYSA-N 255.402 3.373 0 50 CGAA Cc1ccc(C(=O)NC(C)C)cc1NC(=O)c1cc[nH]c1C 952870034 QIJOYGWDSVFITB-UHFFFAOYSA-N 299.374 3.022 0 50 CGAA O=C(COCC(F)(F)F)N1C[C@@H]2CC[C@H]1c1ccccc12 882749131 MSLBIOUTUASLNA-GWCFXTLKSA-N 299.292 3.026 0 50 CGAA Cc1ccc2sc(CNC(=O)Cc3ccccc3)nc2c1 1586458436 KPNUGYZNTRYTFA-UHFFFAOYSA-N 296.395 3.464 0 50 CGAA C[C@]1(NCc2ccc(CO)o2)CCCc2ccccc21 547288144 CEAZTRGCVCLMHK-KRWDZBQOSA-N 271.360 3.113 0 50 CGAA CC(C)[C@H](CC(=O)N1CC[C@@H](N)C[C@H]1C)c1ccccc1 408519123 AFPJFODFZUXUKY-OIISXLGYSA-N 288.435 3.155 0 50 CGAA CSC1(CN2CCO[C@H](c3cccc(F)c3)C2)CCC1 225420701 VMDJAOKVJPHFFP-HNNXBMFYSA-N 295.423 3.485 0 50 CGAA CCOc1ccccc1[C@H](C)NC(=O)c1cc(N)ccc1C 279887695 OIKJFRAGQQYNJZ-ZDUSSCGKSA-N 298.386 3.467 0 50 CGAA CCn1c(C)nnc1CN[C@@H]1CCC[C@H]1Cc1ccccc1 191887662 VGXFFTOLRVAGJN-DLBZAZTESA-N 298.434 3.107 0 50 CGAA Cn1cncc1-c1ccc(OC[C@H]2CCCCO2)cc1 585090024 UBEPMLLCLTXRBM-OAHLLOKOSA-N 272.348 3.035 0 50 CGAA O=C(/C=C/c1ccccc1)NC[C@@H]1OCCc2ccccc21 270979 UDKXLFOJLAPTRA-ZGKFYVQTSA-N 293.366 3.130 0 50 CGAA O=C(Nc1cccnc1)N1CCC(CC(F)(F)F)CC1 334351667 WMTNNHRZQLSULU-UHFFFAOYSA-N 287.285 3.278 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2ccccc2oc1=O 12417687 FKACFSUCGWVSAJ-TXEJJXNPSA-N 285.343 3.196 0 50 CGAA CCC[C@H](C)n1ncc2[nH]c(-c3cccc4nonc34)nc21 19758020 GKZATDNTICIXQI-VIFPVBQESA-N 296.334 3.324 0 50 CGAA COc1cccc([C@@H]2CCCN2C(=O)c2cnsc2)c1 1857705524 LCELQACBYRDBAL-AWEZNQCLSA-N 288.372 3.129 0 50 CGAA CC(C)[C@H]1CN(c2ncnc3cc(Cl)ccc23)CCO1 349901629 CRSVPUZANXLRMQ-CQSZACIVSA-N 291.782 3.144 0 50 CGAA CNc1ccccc1CN[C@@H](C)c1c(C)noc1C 902242842 FCFUIXWHSVMKHL-JTQLQIEISA-N 259.353 3.184 0 50 CGAA CCOC(=O)c1c(C)nsc1NCc1ccccc1 374515 IULMJGDVSXDQMN-UHFFFAOYSA-N 276.361 3.240 0 50 CGAA CCc1nc(CN2CCC[C@H]2c2cc(C)no2)cs1 52009494 OEMPEGFKTZWUQP-LBPRGKRZSA-N 277.393 3.339 0 50 CGAA CCN(CC)[C@H]1CCN(Cc2ccc(F)cc2Cl)C1 349838173 HKGCANNCQPFJJW-AWEZNQCLSA-N 284.806 3.395 0 50 CGAA COCC1(CN=c2ccc3ccccc3[nH]2)CCCC1 534645952 VIJJNQJWFYLSMZ-UHFFFAOYSA-N 270.376 3.275 0 50 CGAA CCc1nnc(NC(=O)[C@H](CC)c2ccccc2)s1 35650 QJZDLMFHXKMNHO-LLVKDONJSA-N 275.377 3.233 0 50 CGAA O=C(CCCc1ccccc1)Nc1nnc(C2CC2)s1 372427 WCCPNLGFEVXLCI-UHFFFAOYSA-N 287.388 3.377 0 50 CGAA Cc1ccc(OCC(=O)N(C(C)C)C(C)C)cc1C 382361 RIYHVOSNHVKVNR-UHFFFAOYSA-N 263.381 3.328 0 50 CGAA CC(=O)c1ccc(NCCC(=O)c2ccco2)cc1 2825534 SUOCBARLTXDNMV-UHFFFAOYSA-N 257.289 3.167 0 50 CGAA CCCCN(C)CCOCCOc1ccccc1OCC 3003718 XIJVMXBGXQZOEY-UHFFFAOYSA-N 295.423 3.213 0 50 CGAA Cc1ccc(N2CCC[C@@]3(CCCN3CC3CC3)C2=O)cc1 2356169593 DKHHPXPGXQLSDA-IBGZPJMESA-N 298.430 3.366 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1 4722578 DUMJNVRUHKJRDJ-OLZOCXBDSA-N 275.348 3.133 0 50 CGAA O=C(CSCc1ccc(Cl)cc1)NCc1ccco1 4920516 RCCJGTNZNDXKMI-UHFFFAOYSA-N 295.791 3.483 0 50 CGAA COc1ccccc1N1CCN([C@@H]2CCC[C@@H](C)C2)CC1 4981241 MEPQVZPPPLLVQK-HZPDHXFCSA-N 288.435 3.396 0 50 CGAA CC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ncccc12 6159063 HKOCKZIFDHBBFT-UHFFFAOYSA-N 298.729 3.421 0 50 CGAA Cc1ccnc(NC(=O)Nc2ccc(F)cc2F)c1 6700248 ZEMNDXXZXPIWER-UHFFFAOYSA-N 263.247 3.312 0 50 CGAA COC(=O)c1cccc(OC(=O)c2ccccc2Cl)c1 6744774 PURMJYMXICTIJP-UHFFFAOYSA-N 290.702 3.346 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cccc(Cl)c1 7917581 FBFSERPWERVLSK-UHFFFAOYSA-N 264.712 3.451 0 50 CGAA CC(C)CN(Cc1ccccn1)Cc1cccc2c1OCO2 55282439 IFECZKWFGZNKIJ-UHFFFAOYSA-N 298.386 3.469 0 50 CGAA COc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1 8168246 QSJIWFMXYWKEFE-ZDUSSCGKSA-N 269.344 3.229 0 50 CGAA C[C@@H](Cc1cn(Cc2ccoc2)nn1)c1ccccc1 67954658 RCXQXWCIBPYJCG-ZDUSSCGKSA-N 267.332 3.266 0 50 CGAA Cc1ccc(Cl)c(OCCCCN2CCOCC2)c1C 20639599 JRKSIKBMMBWRRG-UHFFFAOYSA-N 297.826 3.448 0 50 CGAA C[C@@H](Oc1ccc(OCc2ccccc2)cc1)C(=O)O 4060399 ATPBADOREFXKFS-GFCCVEGCSA-N 272.300 3.118 0 50 CGAA COc1cc(CN(C)[C@@H](C)c2cccnc2)ccc1F 65420355 NUVHKRMKGPLDAA-LBPRGKRZSA-N 274.339 3.422 0 50 CGAA C[C@H](c1ccccn1)N(C)Cc1ccnn1-c1ccccc1 65494544 AXMWGSLAIMGXBY-OAHLLOKOSA-N 292.386 3.460 0 50 CGAA Cc1cc(C(=O)Nc2cc(F)ccc2F)c(C)o1 2759624 TUDRULNFGNISAM-UHFFFAOYSA-N 251.232 3.427 0 50 CGAA O=C(Nc1ccc(F)cn1)N1CCC2(CCCC2)C1 122460964 KRSKINOCINBJGT-UHFFFAOYSA-N 263.316 3.019 0 50 CGAA O=C(c1ccc(F)cc1)[C@@H]1CCCN(Cc2ccncc2)C1 156164701 CILJWHLYZKVSDG-MRXNPFEDSA-N 298.361 3.316 0 50 CGAA CC1(C)C[C@@]2(C)CC=C[C@@]23[C@H]1C=C[C@]3(O)CCCCO 71786174 IONJARUIVQJJDW-DZOHQFGASA-N 276.420 3.449 0 50 CGAA Cc1cccc2cc(C(=O)N3CC(c4ccccn4)C3)oc12 72129625 CGDLAALYRBPLJI-UHFFFAOYSA-N 292.338 3.376 0 50 CGAA FC(F)(F)c1ccc(N2CC[C@@]3(CCCOC3)C2)nc1 376420844 MYUSUYFIPONXFY-ZDUSSCGKSA-N 286.297 3.107 0 50 CGAA Cc1cc([C@@H]2CCCN2Cc2cc(C(C)(C)C)n[nH]2)on1 216177844 HMBPHYBFXBRHIR-ZDUSSCGKSA-N 288.395 3.341 0 50 CGAA O=C(O)CCN1CCC[C@@H](CCc2ccc(F)cc2F)C1 72154260 VMABYNORKSIMQP-LBPRGKRZSA-N 297.345 3.084 0 50 CGAA Clc1ccc(-c2c[nH]nc2[C@@H]2CCCNC2)cc1 72379964 UTNRQTUQRNEXRV-LLVKDONJSA-N 261.756 3.197 0 50 CGAA Cc1nc2ccccc2n1Cc1noc(-c2ccco2)n1 41146273 KCABQPXZIAXLFQ-UHFFFAOYSA-N 280.287 3.036 0 50 CGAA CCOC(=O)c1ccc(-c2ccc(N)cc2C)cc1 86005613 OYPWSLFVHCSYLQ-UHFFFAOYSA-N 255.317 3.421 0 50 CGAA C[C@H](C(=O)NCCCSC1CCCCC1)n1ccnc1 426596417 ASKNKMQNGUTPDK-CYBMUJFWSA-N 295.452 3.016 0 50 CGAA C[C@@H](NC(=O)c1c[nH]c(=O)c2ccccc12)C1=CCCCC1 97547828 QIXDLMPTFLNLAK-GFCCVEGCSA-N 296.370 3.147 0 50 CGAA C[C@@H](NCc1nccn1C)c1cccc(C2CC2)c1 293571939 DMUPFBLWWCEQKC-GFCCVEGCSA-N 255.365 3.148 0 50 CGAA CC1(C)C[C@H]1C(=O)NCCCSCc1ccccc1 97784935 RTAYCWOCBAEOAD-AWEZNQCLSA-N 277.433 3.472 0 50 CGAA Fc1ccc2cc(-c3cnn4cccnc34)cnc2c1 1240927387 HYTRFAAVAGHQJM-UHFFFAOYSA-N 264.263 3.084 0 50 CGAA CCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1 245380288 VQKYKLMBBOMMNX-FICVDOATSA-N 287.359 3.238 0 50 CGAA Cc1occc1C(=O)N[C@H](C)c1nc2c(s1)CCCC2 534643813 DRRAKSQGCHHBLT-SECBINFHSA-N 290.388 3.414 0 50 CGAA Cc1cccc2cc(-c3ccc([C@@H](O)C(=O)O)cc3)cnc12 534574478 HSNUNMSJCGODGT-QGZVFWFLSA-N 293.322 3.328 0 50 CGAA Oc1cc(O)c2c(C3CCC3)nn(-c3ccccc3)c2n1 642881913 DILZMEIFLZCHKT-UHFFFAOYSA-N 281.315 3.099 0 50 CGAA CC[C@H](C(=O)NC(C)(C)c1ccc(C)cc1)N(C)CC 822549823 XHVXBYUEIICBKO-OAHLLOKOSA-N 276.424 3.077 0 50 CGAA C[C@H](O)CCC=C1CCN(C(=O)OC(C)(C)C)CC1 665887190 PUKXKFVJTFXXOT-LBPRGKRZSA-N 269.385 3.105 0 50 CGAA Cc1ccc2c(CCN[C@H]3CCOC3)c(C)[nH]c2c1C 584894179 VJTJIEPKGHZZNI-AWEZNQCLSA-N 272.392 3.014 0 50 CGAA O=c1c2c(Cl)cccc2ncn1[C@@H]1C[C@@H]2CC[C@H]1C2 584895834 DEHBDTRJLYYRLW-GBIKHYSHSA-N 274.751 3.411 0 50 CGAA Oc1nc(CN2CC[C@H]3CCCC[C@H]3C2)nc2ccccc12 685945177 QSMQZOXUVDVHKZ-KGLIPLIRSA-N 297.402 3.348 0 50 CGAA Brc1cnc(SC2CCCC2)nc1 67119996 JTKWGTIEYQTMKZ-UHFFFAOYSA-N 259.172 3.274 0 50 CGAA in-vitro CC(C)(C)Cc1nnc(COc2ccccc2F)o1 952988871 AGNRFSRTBIZTGJ-UHFFFAOYSA-N 264.300 3.376 0 50 CGAA CCCCNC(=O)c1n[nH]c2c1C[C@H](C(C)(C)C)CC2 888090780 URUZDRGZKIUBTL-LLVKDONJSA-N 277.412 3.091 0 50 CGAA c1ccc(-c2nnc(-c3noc(-c4ccco4)n3)o2)cc1 170615440 WQFNWRBHEWSYQA-UHFFFAOYSA-N 280.243 3.047 0 50 CGAA CC1(C)C[C@@H](NC(=O)CCC[Si](C)(C)C)CCO1 408524022 WYMVSHVLTYSLKU-LBPRGKRZSA-N 271.477 3.179 0 50 CGAA COc1ccc(-c2n[nH]cc2C(=O)N(C)C2CCCC2)cc1 193160469 QGIMTPQEQCEAJS-UHFFFAOYSA-N 299.374 3.100 0 50 CGAA Cc1ccc(NC(=O)N[C@@H]2CCC[C@H](C3CC3)C2)nc1 579950271 JOHBHSPJGRWCOE-UONOGXRCSA-N 273.380 3.480 0 50 CGAA Cc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1 176770 QQDFWHGQUFESLJ-DHDCSXOGSA-N 281.286 3.479 0 50 CGAA CN(Cc1cccc2cccnc12)c1noc(C2CC2)n1 1529133612 ADLIRCKPRHYHFK-UHFFFAOYSA-N 280.331 3.132 0 50 CGAA C[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cn2)C1 408437231 RIWUOJWGAPCAGC-WPRPVWTQSA-N 253.733 3.045 0 50 CGAA COCCCC(=O)Nc1ncnc2scc(C(C)C)c12 1615615758 ZUIXYTHHWBLIOH-UHFFFAOYSA-N 293.392 3.180 0 50 CGAA Cc1cc(CN[C@H](c2ccccc2)C2(O)CCC2)ccn1 1615550855 MLIRCWWQWSRFJY-QGZVFWFLSA-N 282.387 3.136 0 50 CGAA CCN(Cc1cnsn1)[C@H](C)c1cccc(OC)c1 585090636 GMWRTEXTBNQFOM-LLVKDONJSA-N 277.393 3.130 0 50 CGAA CCc1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)cc1 5908906 YPZWNJUKRILYCT-QAPCUYQASA-N 299.414 3.340 0 50 CGAA CC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1 12380151 JOYYIOWKSKLKRU-UHFFFAOYSA-N 297.339 3.146 0 50 CGAA COCCOc1ccc(NC(=O)c2ccc(C)cc2)cc1 14646251 NNIBTEROPPYDAG-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA O=C(O)[C@@H]1CC12CCN(Cc1ccc(F)c(Cl)c1)CC2 405360130 CEGCIUBBFKSUIR-NSHDSACASA-N 297.757 3.166 0 50 CGAA CC(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1C 52424 CLXGIVMJARVUKQ-UHFFFAOYSA-N 256.257 3.359 0 50 CGAA biogenic CCO[C@H]1C(=O)c2c(C)nn(-c3ccccc3)c2CC1(C)C 2080385559 PQPWMFBJVGDWPJ-KRWDZBQOSA-N 298.386 3.351 0 50 CGAA Cc1cc(-c2cc(N)cc3c2OCCCO3)cs1 2325772978 CWQSMOWJMPLQOM-UHFFFAOYSA-N 261.346 3.467 0 50 CGAA Cc1cccc([C@H](N[C@H]2CC3CCC2CC3)C(=O)O)c1 2325803546 NEFMPHFPBHJBRQ-BGHVQYPCSA-N 273.376 3.289 0 50 CGAA Cn1nc(COc2cc(-c3ccccc3)on2)cc1Cl 2325820076 ZMNLKFKAKUURPN-UHFFFAOYSA-N 289.722 3.308 0 50 CGAA Cc1cc(-c2cccc(CCC(=O)O)c2)c2nccn2c1 2325869321 JAFYPDNYOIIXIM-UHFFFAOYSA-N 280.327 3.327 0 50 CGAA C[C@@H](CCc1ccccc1)NC(=O)c1cccs1 73805 TUVINXNITJRCRF-LBPRGKRZSA-N 259.374 3.499 0 50 CGAA Cc1sc2ncnc(SCC(=O)OC(C)C)c2c1C 84903 DKEBREYIJFTMSB-UHFFFAOYSA-N 296.417 3.352 0 50 CGAA CC(C)(C)c1ccc(C(=O)NCc2ccccn2)cc1 196364 DGXPXPHGPGWYLG-UHFFFAOYSA-N 268.360 3.309 0 50 CGAA O[C@@H]1CCCN(CC(c2ccccc2)c2ccccc2)C1 217131 RZAPAQOHBAZZPF-GOSISDBHSA-N 281.399 3.275 0 50 CGAA COc1cccc(NC(=O)Cc2ccc(F)cc2)c1 303828 PYGOSYLPESIAKK-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA biogenic CC(=O)Nc1ccc2[nH]c(-c3ccccc3)nc2c1 334310 PXRRHMSXCIIRLW-UHFFFAOYSA-N 251.289 3.188 0 50 CGAA O=C(Cc1ccc(Br)cc1)Nc1ccncc1 443476 WTFZXDZFEOQVHG-UHFFFAOYSA-N 291.148 3.025 0 50 CGAA CC(=O)Nc1nnc(SCc2cccc(C)c2)s1 467957 PRFOWBSECSVXCF-UHFFFAOYSA-N 279.390 3.097 0 50 CGAA Cc1ccc(C)c(-c2nc(-c3cccnc3)no2)c1 514707 HZIPGVXBFBZVIL-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA C[C@H](SCc1ccccc1)C(=O)NCc1cccnc1 566360 KMHIUBSKQRYHMM-ZDUSSCGKSA-N 286.400 3.020 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CCCCCC1 4163541 WNYWYXNFOLINIT-UHFFFAOYSA-N 298.386 3.498 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](CC)c1ccccc1 6725634 HGSTWPQYMDWUOP-CYBMUJFWSA-N 272.348 3.427 0 50 CGAA Cc1cccc(OCCNC(=O)C2CCCCC2)c1 56825659 APQYCVURMYPSSC-UHFFFAOYSA-N 261.365 3.070 0 50 CGAA CC(C)c1ccoc1-c1noc(C[C@H](C)n2cccn2)n1 351318427 YNRNWHPMEAIKOW-NSHDSACASA-N 286.335 3.453 0 50 CGAA O=[S@](O)c1ccc(Br)c(Cl)c1Cl 307446061 GDRSXEQGHVYXJZ-UHFFFAOYSA-N 289.965 3.337 0 50 CGAA C/C(=C\C(=O)N1CCCO[C@H]2CCC[C@H]21)c1ccccc1 230182532 NZNGDNFFLOZPHM-KGWAOHPJSA-N 285.387 3.260 0 50 CGAA Cc1nc2ccc(NCc3cccnc3)cc2nc1C 32519457 YPFRIZBVARHZEV-UHFFFAOYSA-N 264.332 3.254 0 50 CGAA O=C([C@@H]1CCCO1)N1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)C2 283731747 ZKURXYIJWJEPPO-YVSFHVDLSA-N 285.387 3.103 0 50 CGAA O=C(Cn1ccc2c(Cl)cccc21)NCc1cccnc1 31818884 NNPXPTRCVWWDJN-UHFFFAOYSA-N 299.761 3.006 0 50 CGAA O=C1C[C@H](c2ccccc2)c2c(O)nn(C3CCCC3)c2N1 72119207 JDMJJMFJDNGPPQ-CYBMUJFWSA-N 297.358 3.178 0 50 CGAA Cc1ccc(-c2ccnc(N[C@H](C)c3ncc[nH]3)n2)c(C)n1 71755467 WDRUUOYITJZGEN-GFCCVEGCSA-N 294.362 3.052 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N(C)C[C@@H]1CCC[C@@H]1O 132688411 ZZNLFXHJUHOUKJ-AAEUAGOBSA-N 296.798 3.273 0 50 CGAA O=C(Nc1cccnn1)N1CCC[C@@H]1CCc1ccccc1 178251491 LRINPLSWMPUIBR-OAHLLOKOSA-N 296.374 3.106 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1[nH]nc(CC)c1C 97468180 NDNBDDQLOGRWIE-UHFFFAOYSA-N 289.379 3.316 0 50 CGAA CCc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)n(C)n1 426503585 RIHICRAEQCAMEQ-CYBMUJFWSA-N 284.407 3.201 0 50 CGAA c1ccc(-c2n[nH]cc2CNc2cc(C3CC3)ncn2)cc1 92081056 OKPKPZQLSNBYLH-UHFFFAOYSA-N 291.358 3.356 0 50 CGAA COC[C@@]1(C)CCN(c2ncc(C(F)(F)F)s2)C1 294845876 AMHUQVMOGRLAHJ-JTQLQIEISA-N 280.315 3.025 0 50 CGAA COC(=O)c1ccc(-c2ccc(F)c(OC)c2)cc1 97757038 UXOUEUGLLCUPNS-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CO[C@H]1CCCN(Cc2ccc(F)c(C)c2)CC1 378632797 LLDUOGHOKYIERF-AWEZNQCLSA-N 251.345 3.135 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(C)c(C)ccc12 675081520 FXNBNROTPRXRFU-UHFFFAOYSA-N 263.724 3.221 0 50 CGAA CCOc1ccc(-c2ccc3c(c2)C[C@H](C)O3)nc1 1875327348 WDCNBGVZWYPQQB-NSHDSACASA-N 255.317 3.471 0 50 CGAA Cc1ccc(C)c(NC(=O)N(C)[C@@H]2CCN(C)C[C@H]2C)c1 1776002619 KPKROXMTAUIFNU-GDBMZVCRSA-N 289.423 3.107 0 50 CGAA O=Cc1ccc(Br)c(OC(F)(F)F)c1 75758252 OXGOZHICCQUYTM-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA in-vitro Brc1nc2ccnc(Br)c2s1 95704836 DIBFGBSPGNTEFA-UHFFFAOYSA-N 293.971 3.216 0 50 CGAA in-vitro C[C@H]1CC(Nc2ncnc3ccc(F)cc23)C[C@H](C)O1 301961113 MNVXOGGVINYWAK-UWVGGRQHSA-N 275.327 3.137 0 50 CGAA CCN(CCNC(=O)OC(C)(C)C)C1CCCCC1 170653294 UXMXPPYGTWQZMO-UHFFFAOYSA-N 270.417 3.166 0 50 CGAA O=C(Cc1cccs1)Nc1c(F)cccc1F 19075203 SFIWENVVXHZUMG-UHFFFAOYSA-N 253.273 3.208 0 50 CGAA Brc1cccc(OC[C@H]2CCCCO2)c1 35150022 OJTWPHANYWJFSY-GFCCVEGCSA-N 271.154 3.397 0 50 CGAA in-vitro O=C(CCCl)NN(c1ccccc1)c1ccccc1 5483069 PCPPRFZKUHRVCG-UHFFFAOYSA-N 274.751 3.485 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(Cl)cn2)s1 13746860 INBCGLZCFLCZHU-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA C[C@H]1CN(C(=O)CC23CC4CC(CC(C4)C2)C3)C[C@@H](C)O1 16605784 GGJCDMNKTZVWDH-LYPFPBCHSA-N 291.435 3.229 0 50 CGAA Cc1ccccc1-c1nc(CN2CCCC[C@@H]2C)no1 109530617 DUDJEMCGMPKXBP-ZDUSSCGKSA-N 271.364 3.419 0 50 CGAA O=C(NCc1ccco1)c1cc(F)ccc1Br 7910799 DAVYUEFDVXZLQR-UHFFFAOYSA-N 298.111 3.111 0 50 CGAA in-vitro COc1ccc(OC)c(-c2cccc(C(=O)O)c2)c1 33428006 FVBASHCIGVYJPK-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro Fc1ccc(F)c(CCNCc2ccc3c[nH]nc3c2)c1 1200863488 CYULPZFGIUDIBC-UHFFFAOYSA-N 287.313 3.173 0 50 CGAA CCOC(=O)c1c(C(F)F)nc2c(Cl)cccn12 1857781929 MRLGSIHWKQFKDE-UHFFFAOYSA-N 274.654 3.102 0 50 CGAA C[C@H]1C[C@H](c2ccsc2)CN1c1ccc(C(=O)O)cn1 2325765606 IZVPJIMPZJHVFQ-GWCFXTLKSA-N 288.372 3.224 0 50 CGAA Cc1c(Br)cc(Br)c(N)c1C 152976 RSHQVLGRKLJUHX-UHFFFAOYSA-N 278.975 3.411 0 50 CGAA CC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O 314552 JXMNXSRJLQVWCC-UHFFFAOYSA-N 269.366 3.239 0 50 CGAA O=C(NCc1ccncc1)Nc1ccc(Cl)cc1 396413 ZQDCUKCRNMYBBL-UHFFFAOYSA-N 261.712 3.057 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc(F)cc2F)cc1 466619 ZYHBUSSIRKFJSK-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC2)CC1 1357218 HNTFPGRHFWKSHN-UHFFFAOYSA-N 292.810 3.097 0 50 CGAA COc1cc2ccccc2cc1C(=O)N1CCCCC1 3612026 OBSOTLOEYZRUPA-UHFFFAOYSA-N 269.344 3.475 0 50 CGAA CCOC(=O)C1CCN(C2C3CC4CC(C3)CC2C4)CC1 3683531 DCNJVVMGBASDLO-UHFFFAOYSA-N 291.435 3.086 0 50 CGAA Cc1ccc(CCC(=O)Nc2nccs2)s1 4540267 VKUFMPPDJSEITI-UHFFFAOYSA-N 252.364 3.084 0 50 CGAA Cc1ccc(NC(=O)NC(=O)c2ccccc2)c(C)c1 4839762 WNTDOWXNDLRJQM-UHFFFAOYSA-N 268.316 3.265 0 50 CGAA COc1cccc(NC(=O)Nc2cc(C)ccn2)c1 6698410 LACHICYVLQGFRY-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA CC[C@@H](C)N(Cc1ccsc1)C(=O)c1ccnn1CC 55061160 JPCAUUXPGGLCEF-GFCCVEGCSA-N 291.420 3.405 0 50 CGAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(Cl)cc1 100428410 NIIZPMXJNACBIP-RYUDHWBXSA-N 263.724 3.020 0 50 CGAA CCc1noc([C@H]([C@@H](C)CC)N2Cc3ccccc3C2=O)n1 20864229 PCBOYUWRMDXMEC-NHYWBVRUSA-N 299.374 3.375 0 50 CGAA c1cncc(NCCCN[C@H]2CCc3ccccc3C2)c1 65407927 BZJIXHZCQFFFAY-KRWDZBQOSA-N 281.403 3.031 0 50 CGAA CC(C)(C)CN[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 217892296 USNILLZDFJEBTP-STQMWFEESA-N 284.444 3.458 0 50 CGAA Cc1nccc(N2CCC(c3ccccc3)CC2)n1 360956868 WVVUILIGLAFDQX-UHFFFAOYSA-N 253.349 3.169 0 50 CGAA CCc1ccc(CNc2cccc(-n3ccnn3)c2)cc1 487799716 PBFZUZJOYLKAJX-UHFFFAOYSA-N 278.359 3.442 0 50 CGAA CC(C)(C)c1ccc(C2=Nc3ccccc3C(=O)NN2)cc1 72406646 CXYWPQNBVHGAEQ-UHFFFAOYSA-N 293.370 3.310 0 50 CGAA Cc1ccccc1CC(=O)N1CCc2cccc(F)c21 491076738 LRRQZBGRRZPEED-UHFFFAOYSA-N 269.319 3.266 0 50 CGAA C[C@H]1CCCN(CCOc2ccccc2CN2CCC2)C1 216485762 PFMSXAAVILEFNX-INIZCTEOSA-N 288.435 3.003 0 50 CGAA CC(=O)N[C@H]1CCN(Cc2ccc(C3CCCC3)s2)C1 215099878 BFAPAMUQWJCYOE-AWEZNQCLSA-N 292.448 3.116 0 50 CGAA Cc1noc(C)c1C(=O)N1CCC[C@@H]1c1ccccc1F 35476345 JDJOAVUTADZTJD-CQSZACIVSA-N 288.322 3.408 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1CCC[C@@H]1c1cccnc1 339245193 GPZAXBUMXCNDMH-RHSMWYFYSA-N 296.370 3.213 0 50 CGAA CNc1nc(Nc2cccc(OC)c2)nc2ccccc12 41146536 MWFXQTXWXIKDQO-UHFFFAOYSA-N 280.331 3.424 0 50 CGAA Cc1ccsc1-c1nccn1-c1ccccc1CCO 72163738 UJVBVRPSGBZMKF-UHFFFAOYSA-N 284.384 3.444 0 50 CGAA O=C(c1ccc(Cl)s1)N1CCO[C@@H](c2ccco2)C1 176722636 CTBCMZQYDLYSSE-SNVBAGLBSA-N 297.763 3.208 0 50 CGAA CC(=O)c1c(-c2ccccc2OCC(C)C)cnn1C 426580746 KKYUABPJKCGPKL-UHFFFAOYSA-N 272.348 3.325 0 50 CGAA Fc1ccccc1Cn1ccc2c(Cl)ncnc21 95831093 AXWQENPBOOCORA-UHFFFAOYSA-N 261.687 3.272 0 50 CGAA COc1ccc(-c2cccc([C@H](C)OC)c2)cc1C(N)=O 96133762 QNQXMOMRVQMINK-NSHDSACASA-N 285.343 3.169 0 50 CGAA Cc1cnc(NCC2(COc3ccccc3)CC2)nc1 95375063 XAGNEOSYVSUKSK-UHFFFAOYSA-N 269.348 3.056 0 50 CGAA COCC[C@H]1CCCCN1Cc1cc(C(C)C)on1 244811505 SEAZSGXDOZQNPG-CQSZACIVSA-N 266.385 3.189 0 50 CGAA CC(C)C[C@H](NC(=O)CCc1ccccn1)c1cccnc1 534649550 PDPZBRVEUANCHY-KRWDZBQOSA-N 297.402 3.313 0 50 CGAA FC(F)(F)c1cnc(-c2noc(Cl)n2)c(Cl)c1 261494968 YLQKSEKCIXZHRY-UHFFFAOYSA-N 284.024 3.457 0 50 CGAA NCCOc1ccc(-c2ccc3c(c2)CCCO3)cc1 629732571 RCNBYVQSDAOQJN-UHFFFAOYSA-N 269.344 3.016 0 50 CGAA c1ccc(C2=NO[C@H](CN3CCC4(CCCC4)C3)C2)cc1 670453874 JNVNNYJEBCJYDJ-INIZCTEOSA-N 284.403 3.446 0 50 CGAA C=CC(=O)NCCc1csc(-c2ccccc2Cl)n1 1875367398 KLPMLBJJHYPVGB-UHFFFAOYSA-N 292.791 3.308 0 50 CGAA c1ccc2c(c1)CC(NCc1nncn1C1CCCCC1)C2 952868386 MNLAUINGKSDCGT-UHFFFAOYSA-N 296.418 3.040 0 50 CGAA C=CC(=O)N[C@H]1CCOc2ccc(-c3ccccc3)cc21 1775999242 CSEDOTHCDDTKGP-INIZCTEOSA-N 279.339 3.479 0 50 CGAA Cc1cc(NC(=O)N2CCO[C@@H](C(C)(C)C)CC2)sn1 1346431447 KMTFFRKMQOLXJH-LLVKDONJSA-N 297.424 3.120 0 50 CGAA CCCCn1nc(C)cc1NC(=O)N1C[C@H]2CCC[C@@H]1C2 1565513070 XUZFHAZHIWMMBB-UONOGXRCSA-N 290.411 3.398 0 50 CGAA O=C(NCCc1nc2ccccc2s1)[C@H]1C[C@H]2C=C[C@@H]1C2 1565527547 PZOCIBSOHWBICN-XQQFMLRXSA-N 298.411 3.167 0 50 CGAA Cc1ccc2cc(CN[C@H]3CCCc4cn[nH]c43)ccc2n1 275667673 WXGBHSPCWPAFFZ-KRWDZBQOSA-N 292.386 3.434 0 50 CGAA Cc1cnccc1CNC(=O)N[C@H]1CCC[C@H](C)CC1 276240470 BFDSTQQDWLCADD-WFASDCNBSA-N 275.396 3.158 0 50 CGAA O=Cc1c(Br)cccc1N1CCCCC1 85477224 CYJFFLDTXNACNN-UHFFFAOYSA-N 268.154 3.252 0 50 CGAA in-vitro Cc1cc(C)cc(-c2cc(NC(=O)[C@@H]3CCCOC3)[nH]n2)c1 171302007 RSZCLIMUFAXHNJ-CYBMUJFWSA-N 299.374 3.059 0 50 CGAA COc1c(F)cc(F)cc1NCc1nccn1C(F)F 408513158 GUUZNULZPRVFDH-UHFFFAOYSA-N 289.232 3.177 0 50 CGAA CC(C)c1noc([C@H](C)N2CCC([C@@H]3CCCO3)CC2)n1 189243780 ONXNKBPACLAUFP-JSGCOSHPSA-N 293.411 3.145 0 50 CGAA CS[C@@H]1CC[C@H](N[C@@H]2[C@@H]3CCCO[C@@H]3C2(C)C)C1 225359005 DLQYWZAKCHXTPJ-VJTDZRGJSA-N 269.454 3.064 0 50 CGAA Cc1cnccc1C(=O)Nc1cc(C2CCCCC2)[nH]n1 566043903 JOHRMMCXRCSBLX-UHFFFAOYSA-N 284.363 3.413 0 50 CGAA Cc1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1F 1506431341 IQCPQDNZZQHANW-UHFFFAOYSA-N 256.280 3.170 0 50 CGAA Cc1noc(NC(=O)c2cccn2C)c1-c1ccccc1 1506402026 LMFSJWNOKOAILW-UHFFFAOYSA-N 281.315 3.241 0 50 CGAA Fc1ccc(I)cc1C(F)(F)F 2560322 DKLKYTATXLQGMX-UHFFFAOYSA-N 289.997 3.449 0 50 CGAA in-vitro COc1nnc(SC)n1-c1cccc2ccccc12 5335874 ZIQMMYDWRPEKGG-UHFFFAOYSA-N 271.345 3.151 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CSc1nccn1C 12564418 HTBHCOCJPHNRFK-UHFFFAOYSA-N 295.795 3.113 0 50 CGAA O=C(O)c1ccc(CNCCc2ccc(Cl)cc2)cc1 13721510 RCKWMLQCHVPEED-UHFFFAOYSA-N 289.762 3.371 0 50 CGAA Cc1n[nH]cc1CN(C)Cc1ccc(C(F)(F)F)cc1 154914372 DYMAOJSTDWKOJC-UHFFFAOYSA-N 283.297 3.369 0 50 CGAA Cc1nc(-c2scc3c2CCCC3)n([C@H]2CCOC2)n1 1857673342 NYXHURTZZPLTHN-LBPRGKRZSA-N 289.404 3.155 0 50 CGAA O=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 81447 AQESLSBUZSGPEX-UHFFFAOYSA-N 266.275 3.491 0 50 CGAA in-vitro COc1ccc(Oc2ccc(NC(N)=S)cc2)cc1 215849365 ITSNIALCXHFPPX-UHFFFAOYSA-N 274.345 3.143 0 50 CGAA in-vitro CCOc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O 18062282 IQWYXBOVYBMVQM-KBPBESRZSA-N 299.370 3.321 0 50 CGAA CS(=O)(=O)Cc1ccccc1NC[C@@H]1CC[C@H]2C[C@H]2C1 585091670 LLAGFZVWZCPNIQ-VNHYZAJKSA-N 293.432 3.079 0 50 CGAA COc1ccccc1-n1nc(-c2ccccc2)cc1O 100139214 DRXQUXYNTKIOJT-UHFFFAOYSA-N 266.300 3.254 0 50 CGAA C[C@@H](NC=O)c1nc2ccccc2n1CCc1ccccc1 4810168 QVDKRWVAPCDEOB-CQSZACIVSA-N 293.370 3.086 0 50 CGAA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(c1ccccc1)N2 8680851 OVTBSTZJAQXFMX-MLGOLLRUSA-N 289.448 3.428 0 50 CGAA C[C@H](C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1 508 OJGQFYYLKNCIJD-NSHDSACASA-N 266.300 3.189 0 50 CGAA in-man O=C(NC1CCCCC1)c1ccc(Br)o1 290613 PIYUOQBROIUTOD-UHFFFAOYSA-N 272.142 3.105 0 50 CGAA C[C@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2 339928 HWBAYYDSIVJAOO-CYBMUJFWSA-N 297.354 3.166 0 50 CGAA O=C(NCc1ccco1)c1cc2c(s1)CCCC2 1054582 MHLXCSYGTGRMJS-UHFFFAOYSA-N 261.346 3.150 0 50 CGAA O[C@@H](CN1CCCC1)Cn1c2ccccc2c2ccccc21 1909578 IFQIUOPKWZCIFU-HNNXBMFYSA-N 294.398 3.251 0 50 CGAA COc1nccn2c(-c3ccc([C@@H](C)N(C)C)cc3)cnc12 2356154370 SMBPGHUNJURVMO-GFCCVEGCSA-N 296.374 3.028 0 50 CGAA Cc1ccccc1-c1noc(CNC(=O)c2cccs2)n1 4998415 XOLINUBESHVNQG-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N1C[C@H](C)O[C@@H](C)C1 6729562 MHQRHRMJRBCTQX-UWVGGRQHSA-N 282.771 3.290 0 50 CGAA COc1ccc(NC(=O)NCc2cccs2)c(OC)c1 6731846 BOCWMLVMAJXFGS-UHFFFAOYSA-N 292.360 3.087 0 50 CGAA CCOc1ccccc1/C=C/c1nc(C)cc(O)n1 225792950 KNHGJFKECVYYKF-CMDGGOBGSA-N 256.305 3.060 0 50 CGAA Cc1cccc(CC(=O)NCCCOC2CCCC2)c1 102608132 DHRZHUZQQVDVNE-UHFFFAOYSA-N 275.392 3.003 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 102662532 CWOOBLTUGHIOGR-YXWQFLTLSA-N 273.376 3.067 0 50 CGAA Cc1cnc([C@H](C)Nc2ncncc2Br)s1 125230807 YJUCTHKLVVUCCD-ZETCQYMHSA-N 299.197 3.177 0 50 CGAA CN(Cc1cccc(OC2CCCC2)c1)Cc1cnn(C)c1 119675624 ZAEDNRSXGGDOSB-UHFFFAOYSA-N 299.418 3.374 0 50 CGAA COc1cccc(CN2CCC[C@@]2(CO)CC(C)C)c1 252480510 CBFYAQLVRRKBGK-KRWDZBQOSA-N 277.408 3.068 0 50 CGAA CN(Cc1ccc(-n2cccn2)cc1)Cc1ncccc1F 72151208 WZDJFWTVDAPUIA-UHFFFAOYSA-N 296.349 3.038 0 50 CGAA Cc1ccc(CONC(=O)c2c(F)cccc2F)cc1 2792057 WSNBQDIRCNZKKH-UHFFFAOYSA-N 277.270 3.135 0 50 CGAA Cc1ccc(C)c(N[C@H]2Nc3cc(C)nn3S2)c1 6965555 MHQIFDPEXLOWNI-ZDUSSCGKSA-N 260.366 3.126 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1Cc1cc(F)cc(F)c1 71754334 BZVGTBJSDFJOMG-MRXNPFEDSA-N 295.329 3.027 0 50 CGAA Cc1nc(CC(=O)N2CC[C@H]2c2cccs2)cs1 72474686 GJKHPSQUFSOBSN-NSHDSACASA-N 278.402 3.029 0 50 CGAA O=C(NCC1=CCCCC1)c1noc2c1CCCCC2 333069937 JWGOOUFDLNXMII-UHFFFAOYSA-N 274.364 3.174 0 50 CGAA CCC[C@@H](C(=O)N1CCCC[C@H]1c1ncon1)C(C)C 158245945 VBARHCZKMLGRBB-OLZOCXBDSA-N 279.384 3.196 0 50 CGAA CSc1cccc(CN(C)Cc2coc(C)n2)c1 215342838 USQIXQQOXBMZMG-UHFFFAOYSA-N 262.378 3.337 0 50 CGAA CC(F)(F)c1ccc(C(=O)N[C@@H]2CCC2(C)C)cn1 336298271 YRSUDCQPVQDIDF-SNVBAGLBSA-N 268.307 3.112 0 50 CGAA CCOC(=O)c1sc(Oc2ccc(C)nc2)nc1C 40457298 CDSFGMQCCFHPRG-UHFFFAOYSA-N 278.333 3.124 0 50 CGAA C[C@@H]1CCC[C@H](NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)[C@@H]1C 245285339 WMJOPLLKVCSVCU-SPJHXALWSA-N 280.481 3.464 0 50 CGAA C[C@H]1CCc2ccccc2N1C(=O)c1ncn(C(C)(C)C)n1 291274908 YHUZTYBNKJBYQF-LBPRGKRZSA-N 298.390 3.015 0 50 CGAA CCOCC1(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CC1 293946397 HHIVMESBDYHEDB-CTYIDZIISA-N 291.366 3.005 0 50 CGAA CC(C)[C@H]1COC(=O)N1Cc1c(F)cccc1Cl 95508341 ZSYACFPAGGNNGU-GFCCVEGCSA-N 271.719 3.456 0 50 CGAA Cc1nn(C)cc1NC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1 180707102 ZWHXSXZLPUHGSB-CMPLNLGQSA-N 263.385 3.129 0 50 CGAA COC(=O)c1cccc(-c2ccccc2NC(C)=O)c1 97757215 FGMWGKLAUCHMGW-UHFFFAOYSA-N 269.300 3.099 0 50 CGAA Cc1ccc([C@H]2CCCN2C(=O)CC[C@@H]2CCOC2)o1 267570571 NOWNLPQNLPKPAY-ZIAGYGMSSA-N 277.364 3.068 0 50 CGAA CCc1nc(CN(Cc2nccs2)C2CC2)cs1 244678632 IHEROEZFBZSNCM-UHFFFAOYSA-N 279.434 3.327 0 50 CGAA Cc1cccc2oc(CNC3CSCCSC3)nc12 534584682 HBKYGIOYPQUYFX-UHFFFAOYSA-N 294.445 3.074 0 50 CGAA Cc1cccc(CC2(NC(=O)C[C@@H]3CCCOC3)CC2)c1 534650588 LSCPTZMIWJNFPL-INIZCTEOSA-N 287.403 3.003 0 50 CGAA C[C@H](C[C@@H]1NCC[C@]2(O)CCCC[C@@H]12)c1ccccc1 299872769 HIYCDSVCTRYFJH-LAVFITLUSA-N 273.420 3.463 0 50 CGAA CC[C@@H](Cc1ccco1)NCc1cncn1CC(C)C 822620686 YCWWIYMIXQBJHR-AWEZNQCLSA-N 275.396 3.243 0 50 CGAA CSc1cncc(NCc2csc(C)n2)c1 585139134 FYHLRXKKBDNCTO-UHFFFAOYSA-N 251.380 3.181 0 50 CGAA C=CC(=O)N1C[C@@H](CC)Oc2c(Cl)cccc21 863971518 XBKWSTLDEWMTRD-SECBINFHSA-N 251.713 3.030 0 50 CGAA C[C@H](CC(C)(C)c1ccccc1)Nc1nccc(=N)[nH]1 584892885 YZVRDESGGZVWCW-GFCCVEGCSA-N 270.380 3.057 0 50 CGAA c1cc(OC[C@H]2C[N@]2CC2CC2)cc(C2CCOCC2)c1 1875381245 OHZNGKIVSMWNMD-MJGOQNOKSA-N 287.403 3.054 0 50 CGAA C=CC(=O)N(C)[C@H](CCc1ccccc1)C(F)(F)F 1875376368 USHWUDRDYMLOLM-GFCCVEGCSA-N 271.282 3.195 0 50 CGAA Cc1ccc([C@H](C)N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)o1 248705088 HICNCZLMQPSFKT-CTHBEMJXSA-N 261.365 3.196 0 50 CGAA CCn1c(NC(=O)CC(F)(F)F)nc2cc(F)ccc21 170594138 DQSQNNOAQNXILD-UHFFFAOYSA-N 289.232 3.086 0 50 CGAA C[C@@H](NCc1ccc2c(n1)CCCC2)c1ccoc1 562498870 RHVRMAARBAKYHC-GFCCVEGCSA-N 256.349 3.404 0 50 CGAA CC(C)c1nc(C=Cc2ccccc2)ncc1C(=O)O 1857532424 IDXBMMLEXMNELL-UHFFFAOYSA-N 268.316 3.469 0 50 CGAA Cc1cc(C)n(C(=O)[C@H](C)Oc2ccc(Cl)cc2)n1 275919 GKMXWVBYVZOWGB-NSHDSACASA-N 278.739 3.261 0 50 CGAA Cc1cc(O)cc(C)c1-n1cc(C(F)(F)F)cn1 145698236 DLCMNGJDIIJRTG-UHFFFAOYSA-N 256.227 3.214 0 50 CGAA COc1cnc(C)c(C(=O)O)c1CNc1ccc(C)cc1 1775973721 YHWYISVODSZRIA-UHFFFAOYSA-N 286.331 3.017 0 50 CGAA O=c1oc2cc(O)ccc2cc1-c1cc(F)cc(F)c1 11765862 NUOGQJJNVLNKAC-UHFFFAOYSA-N 274.222 3.444 0 50 CGAA biogenic C[C@@H]1CCc2c(sc(-n3cccc3)c2C(=O)O)C1 12417856 HOHLTLBBIHJKQO-SECBINFHSA-N 261.346 3.362 0 50 CGAA CCc1cc(C(=O)NCc2ccccc2F)cs1 13327442 DRGKBTPFRMZYFS-UHFFFAOYSA-N 263.337 3.380 0 50 CGAA CCCc1ccc(C(=O)NC2CCN(CCC)CC2)cc1 16580555 NEDBBXJINWSKFZ-UHFFFAOYSA-N 288.435 3.243 0 50 CGAA FC(F)(F)COc1cccc(Br)c1 12471922 DMRXIXTWYWJIPR-UHFFFAOYSA-N 255.033 3.390 0 50 CGAA in-vitro Cc1sc2ncnc(N[C@@H](CC(C)C)C(=O)O)c2c1C 250175 UJWOZGROTIHBMW-JTQLQIEISA-N 293.392 3.219 0 50 CGAA Cc1csc2ncnc(N3CCC[C@@H]3c3cc[nH]n3)c12 665715273 VLSJKHTYGHRBSL-LLVKDONJSA-N 285.376 3.064 0 50 CGAA Cc1nc(C)c(C(=O)N(c2nc3ccccc3o2)C2CC2)o1 905871669 KNHMVAOLLIJWPX-UHFFFAOYSA-N 297.314 3.242 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3c(Cl)cccc3Cl)C[C@@H]2C1 1775984315 OAACCAOKWVSZHP-JGPRNRPPSA-N 286.202 3.196 0 50 CGAA Cc1ccccc1C(=O)Nc1nc2ccccc2[nH]1 441673 NHVQONLPRWAQFL-UHFFFAOYSA-N 251.289 3.124 0 50 CGAA Cc1cnccc1CN1CC[C@@H]1c1ccc(F)cc1 252509855 YWZSYZFTEFUVFL-MRXNPFEDSA-N 256.324 3.476 0 50 CGAA Cc1ccc(CCNc2ccnc(C(F)(F)F)n2)o1 91551000 UWMNWWMJXIARFO-UHFFFAOYSA-N 271.242 3.051 0 50 CGAA O=C1c2ccccc2[C@](O)(c2ccccc2)N1C1CCCC1 107042 IMNWCQBEONSIDY-LJQANCHMSA-N 293.366 3.278 0 50 CGAA S=C(Nc1ccccc1)N1CCc2ccccc21 143098 VVFHKNPLMUVKSV-UHFFFAOYSA-N 254.358 3.446 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(C[C@H](C)O)[C@H]3CCC1 201246 DEOZQAROUMJIFA-GUYCJALGSA-N 284.403 3.024 0 50 CGAA biogenic CCOc1ccc(CN2CCN(c3ccccc3)CC2)cc1 238314 YSSOIXWJKOJSGI-UHFFFAOYSA-N 296.414 3.408 0 50 CGAA COc1ccccc1C(=O)N[C@@H](C)c1ccccc1 270435 JZRONZHPJVGIEH-LBPRGKRZSA-N 255.317 3.186 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C(=O)C(Cl)(Cl)Cl 457867 CLCSJXSQAQEZGO-RNFRBKRXSA-N 258.576 3.146 0 50 CGAA COc1cc(NC(=S)N2CCC[C@H](C)C2)cc(OC)c1 540250 JWWRHBQVQGHEQE-NSHDSACASA-N 294.420 3.133 0 50 CGAA COc1ccc(C=O)cc1OC(=O)c1ccc(C)cc1 566000 OMYVDLUPFJRAMP-UHFFFAOYSA-N 270.284 3.035 0 50 CGAA Cc1cccc(Cl)c1NC(=O)C[C@@H](C)N1CCCC1 2168152 XBJKYRAEEGVECH-GFCCVEGCSA-N 280.799 3.461 0 50 CGAA Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1 2891040 BLCGUPSWXUSDOY-UHFFFAOYSA-N 284.315 3.045 0 50 CGAA Cc1cccc(C(=O)NCCOc2c(C)cccc2C)c1 4841365 FTNSOIIQXRLMEB-UHFFFAOYSA-N 283.371 3.421 0 50 CGAA COc1ccccc1NC(=O)c1ccc(-n2cccn2)cc1 4855769 GAIGMYXTRUDGNV-UHFFFAOYSA-N 293.326 3.133 0 50 CGAA CCc1ccc([C@H](C)NC(=O)c2c(Cl)cnn2C)cc1 6725492 GFTRGTXDDXDGNM-JTQLQIEISA-N 291.782 3.127 0 50 CGAA CC(C)(C)NC(=O)Nc1ccc(Br)cc1 6728580 CZLXOCCNTHUAFY-UHFFFAOYSA-N 271.158 3.369 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2cc(C)oc2C)cc1 6741933 ZLSGYGWOFDOOFO-NSHDSACASA-N 273.332 3.396 0 50 CGAA COC(=O)N1C=C[C@@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2C=C1 104280397 QQVABBKPVCVBGR-XGUBFFRZSA-N 269.300 3.154 0 50 CGAA Fc1cccc(CN2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101238370 QHYFKHXCSPBMPG-ZVZYQTTQSA-N 288.410 3.132 0 50 CGAA C[C@H](N[C@H](C)[C@H]1CCCO1)c1nc2ccccc2o1 248588152 KIKYNDNEOBKDMZ-NTZNESFSSA-N 260.337 3.046 0 50 CGAA Cc1cc(C)cc(OCCCCCN2CCOCC2)c1 23549853 FEOHXICNCXIZII-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA C[C@@H]1c2cccn2CCN1C(=O)c1cc2sccc2[nH]1 67757867 XPALIRPCGHMTNN-SNVBAGLBSA-N 285.372 3.248 0 50 CGAA CO[C@]1(C)CCCN(c2cccc(F)c2C(C)=O)C1 230269328 NNMMQZUQRQKSRW-OAHLLOKOSA-N 265.328 3.034 0 50 CGAA CC(C)CC1(CNC(=O)c2cc(C3CC3)no2)CCC1 328706624 LNVARRDHDJWANM-UHFFFAOYSA-N 276.380 3.498 0 50 CGAA C/C(=C\C(=O)O[C@@H]1C[C@H]2CC[C@H]1C2)c1ccncc1 254491861 QHYVWNFSELIIMW-CUJKXFBTSA-N 257.333 3.217 0 50 CGAA OCCCCn1ccc2ccc(Br)cc21 129300185 JJQKOVSRGQWLJX-UHFFFAOYSA-N 268.154 3.176 0 50 CGAA Fc1ccc(CC[C@H]2CCCN(Cc3ncc[nH]3)C2)cc1 71765104 NOJAAVJKIBGVNP-OAHLLOKOSA-N 287.382 3.394 0 50 CGAA CN(C(=O)CCCc1cn[nH]c1)[C@@H]1CCCc2ccccc21 77487416 OTDFPWOBUPUSRV-QGZVFWFLSA-N 297.402 3.268 0 50 CGAA COc1ccc(C(=O)C[C@@H](C(=O)O)c2ccccc2)cc1 49882204 FOMCCBCZVZXCMY-OAHLLOKOSA-N 284.311 3.136 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)[C@@H](C)n1ccnc1C 426373592 IUCUVTBWDRVQNW-KUCQQTCKSA-N 297.402 3.314 0 50 CGAA Cc1cnc(C)c(-c2ccc(C(=O)NC3CCCC3)cc2)n1 426578571 JTIJLGBAEDSBGU-UHFFFAOYSA-N 295.386 3.433 0 50 CGAA CCOC(=O)/C=C1\CCN(C(=O)OC(C)(C)C)CC1(C)C 141968250 KYIWNEHNGQWVBP-ZRDIBKRKSA-N 297.395 3.143 0 50 CGAA Cc1nc2ccc(-c3nc([C@@H]4CCOC4)no3)cc2s1 96141682 CWNHZCWNMBJGBI-SNVBAGLBSA-N 287.344 3.159 0 50 CGAA CCn1cc(OCc2cccc3cccnc23)cn1 184754379 WEJXDSPDMHCBKI-UHFFFAOYSA-N 253.305 3.030 0 50 CGAA Cc1ccc2nc(CN(C)C[C@H]3CCCCO3)[nH]c2c1C 252482936 DQMOUDGNYNPDEO-CQSZACIVSA-N 287.407 3.181 0 50 CGAA Cc1cccc2c(-c3ccc(CC(=O)O)cn3)c[nH]c12 534639333 ZROHZXDRGYSUPK-UHFFFAOYSA-N 266.300 3.165 0 50 CGAA Cc1cc(F)cc(CO)c1-c1ccc2c(c1)[C@@H](O)CCO2 1875283133 HIICTRJKTMTMQR-HNNXBMFYSA-N 288.318 3.109 0 50 CGAA CC[C@@H](C)N1CCN(C2C3CC4CC(C3)CC2C4)CC1 19771307 FLVMORHXRGELLD-RGYNNNPXSA-N 276.468 3.227 0 50 CGAA Fc1cccc(Cl)c1CCN1CC[C@H](N2CCCC2)C1 170739321 QYHUYLLDIRFXRF-ZDUSSCGKSA-N 296.817 3.192 0 50 CGAA C[C@H]1C[C@@H](c2ccccc2)CN1C(=O)NCc1cccnc1 172307302 RKHUWTLWZBWNBE-WMLDXEAASA-N 295.386 3.169 0 50 CGAA O=C(CCCOCc1ccccc1)Nc1ccc(CO)cc1 584908349 DTEFPXTYMAIPIM-UHFFFAOYSA-N 299.370 3.114 0 50 CGAA O=C(C1[C@H]2CCC[C@H]12)N1CCN(C2CC2)c2ccccc21 187547649 FKLRDMXINAWMGP-KBPBESRZSA-N 282.387 3.048 0 50 CGAA OCC[C@H](NCc1csc2ccccc12)C(F)F 585086409 UPMPJMIZKXJMPL-NSHDSACASA-N 271.332 3.007 0 50 CGAA COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 28317 GSXMGBLRXNJNJI-FMIVXFBMSA-N 267.328 3.025 0 50 CGAA biogenic Cc1nccnc1-c1ccc(O)c(OC(F)(F)F)c1 1772804755 SVEGJTYYJMUFIY-UHFFFAOYSA-N 270.210 3.056 0 50 CGAA O=C(CCc1cccc(O)c1)N1CC[C@@H]1c1cccs1 1772808132 GQBXMDOEPBJQGT-CQSZACIVSA-N 287.384 3.360 0 50 CGAA O=C(CC[C@@H]1CCCN(CC2CCCCC2)C1)NC1CC1 12054541 ZAWHNCHGWZAVKL-INIZCTEOSA-N 292.467 3.338 0 50 CGAA Cc1ccc(-n2cccc2C(=O)O)c(Br)c1 12404888 KACJVVNACGWDCR-UHFFFAOYSA-N 280.121 3.246 0 50 CGAA CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19156872 UVKZSORBKUEBAZ-UHFFFAOYSA-N 266.388 3.023 0 50 CGAA fda Cc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1F 169773397 CNTQTWBXXIOGRN-UHFFFAOYSA-N 284.294 3.105 0 50 CGAA OC[C@]1(c2ccccc2)CCCN1Cc1ccccc1 209424891 CQHAGJXGSOJXIQ-SFHVURJKSA-N 267.372 3.170 0 50 CGAA O=C(C[C@@H]1CCOC1)N1CCCCC[C@H]1c1ccco1 334144683 VDRJZPQURNSYKT-KBPBESRZSA-N 277.364 3.150 0 50 CGAA c1ccc(-n2cccc2)c(-c2nc(C3CCOCC3)no2)c1 901942166 ZMGBOIPRWDJEGW-UHFFFAOYSA-N 295.342 3.421 0 50 CGAA COc1cccc(NC(=O)c2ccc3ccccc3n2)c1 230408 ODMUJSWFEBSFPU-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 381796 MCPYZRPYOOYYNC-UHFFFAOYSA-N 281.421 3.159 0 50 CGAA Cc1cc(C)n(-c2cc(Oc3ccccc3)ncn2)n1 384967 KZORPCLZUJLPSQ-UHFFFAOYSA-N 266.304 3.071 0 50 CGAA COc1c(Cl)cccc1NC(=O)NCc1ccco1 396765 YZABYKDBSIOLAK-UHFFFAOYSA-N 280.711 3.263 0 50 CGAA COc1cc(NC(=O)CCc2ccccc2)cc(OC)c1 443319 NTLLYVQSZMVVFF-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA CC(C)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 475621 FXPMUNBDJOTCDB-UHFFFAOYSA-N 295.795 3.496 0 50 CGAA CCOC(=O)C(=O)N1c2ccccc2Sc2ccccc21 2270150 PSEBZXNFGICHCX-UHFFFAOYSA-N 299.351 3.379 0 50 CGAA COC(=O)c1ccc(OCCOc2ccc(C)cc2)cc1 2990894 GBIXSNQFWRFLAD-UHFFFAOYSA-N 286.327 3.239 0 50 CGAA CO[C@@H](C)c1n[nH]c(=Nc2ccccc2Cl)s1 2356155400 FQFSJIQLSRCUMF-ZETCQYMHSA-N 269.757 3.064 0 50 CGAA CN1CCN(CC(c2ccccc2)c2ccccc2)CC1 22455473 SVLDAGDSXNFTJE-UHFFFAOYSA-N 280.415 3.066 0 50 CGAA C/C=C/C[S@](=O)Cc1ncc(Cl)cc1Cl 121156327 XRAAILLBWLEWKG-XYBNCVKDSA-N 264.177 3.213 0 50 CGAA CCc1nccc(CN2CC[C@H]2c2ccc(F)cc2)n1 215299254 DEXYYNJDSQHBGQ-HNNXBMFYSA-N 271.339 3.125 0 50 CGAA CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1 5645384 VVBJLPAWVKYPQE-UHFFFAOYSA-N 288.347 3.157 0 50 CGAA CC[C@H]1CCN(Cc2nnc(-c3ccccc3)n2C)[C@H]1C 253369761 HWIZVTDPTLYHPI-KBPBESRZSA-N 284.407 3.103 0 50 CGAA O=C1CC[C@H](c2nc(-c3ccccc3Cl)no2)C1 32517816 XNAFJNZTARAVKW-QMMMGPOBSA-N 262.696 3.227 0 50 CGAA c1nc(N[C@H]2CC23CCCCC3)c2ncn(C3CC3)c2n1 330302857 ORYKSEBLVIJVTJ-LBPRGKRZSA-N 283.379 3.296 0 50 CGAA CCCOc1cccc(CNCc2ncccc2OC)c1 449745172 BHCNYHCHRSYBDV-UHFFFAOYSA-N 286.375 3.169 0 50 CGAA CC(C)[C@@H]1CCC[C@@H](NC(=O)CCc2ncc[nH]2)CC1 287958953 SKEFIIFYBCOABA-ZIAGYGMSSA-N 277.412 3.063 0 50 CGAA Brc1cnc2sc(Br)nc2c1 219095480 LRZDUISOGMQUBJ-UHFFFAOYSA-N 293.971 3.216 0 50 CGAA Cc1cccc([C@H]2CCCN2CCCC(=O)O)c1C 130849838 PAUWCQNEVDSJLH-OAHLLOKOSA-N 261.365 3.305 0 50 CGAA Cc1csc2c(N3CCC[C@H](c4ncc[nH]4)C3)ncnc12 77390054 OJYYNMLFWPYLGF-NSHDSACASA-N 299.403 3.107 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)no1 77459266 QXPQKDGZQBZNJY-OAHLLOKOSA-N 288.322 3.490 0 50 CGAA CCOCCCNc1nc(CC)nc2sc(C)cc12 41090646 WSPAKEYJKGUZTF-UHFFFAOYSA-N 279.409 3.401 0 50 CGAA CC(=O)c1sc2nc(C)cc(C(F)F)c2c1N 44900762 LBWDDTRPFAADSM-UHFFFAOYSA-N 256.277 3.327 0 50 CGAA CC(C)N(C(=O)c1ccc(F)cn1)C1CC(C)(C)C1 335105681 SIZNGLYDTIKNCF-UHFFFAOYSA-N 264.344 3.260 0 50 CGAA CCc1nnc(N2CCC[C@H](c3ccccc3)CC2)o1 91780518 DEKXJHOFSQLLCV-AWEZNQCLSA-N 271.364 3.406 0 50 CGAA O=C(C[C@H]1CCc2ccccc21)N1CCC(F)(F)CC1 91645145 PBLSGMFVQPWMQI-CYBMUJFWSA-N 279.330 3.364 0 50 CGAA C[C@@H]1CCN(CCCn2ccnc2)[C@H](c2ccco2)C1 183183346 NUNDUXKGDUPTGV-CABCVRRESA-N 273.380 3.339 0 50 CGAA Cc1cc(C(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@@H]32)no1 253419274 KNLYCYLYVXIICV-INMHGKMJSA-N 296.370 3.391 0 50 CGAA C(=C/c1nnc([C@H]2CCOC2)o1)\c1ccc2ccccc2n1 299741456 DYHVCOFOMFOHPB-GWJCSSMESA-N 293.326 3.292 0 50 CGAA COCC1(C(=O)NCc2ccc(-c3ccccc3)o2)CCC1 299797800 CLQYNNRHJHIZCY-UHFFFAOYSA-N 299.370 3.380 0 50 CGAA CCO[C@H](C)CN(C)C(=O)NC1(c2ccccc2C)CC1 584888372 GKKFMUXMMXKXKY-CQSZACIVSA-N 290.407 3.051 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc(-c2ccc(=O)[nH]c2)c1 65339682 DLOAGQHHBWENCW-UHFFFAOYSA-N 286.331 3.389 0 50 CGAA in-vitro O=C(O)c1cc(-c2cc(O)cc(Cl)c2)cs1 65343354 XSIWIYPWPDPKSX-UHFFFAOYSA-N 254.694 3.472 0 50 CGAA in-vitro Cc1cc(C)nc(CN(C)CCOCc2ccccc2)c1 670448964 DVWHBAFQLNOJRK-UHFFFAOYSA-N 284.403 3.347 0 50 CGAA c1cc(OC[C@H]2C[N@]2CC2CC2)cc(Oc2ccncc2)c1 1875381291 PSYDTGCQGOOQLW-QRWLVFNGSA-N 296.370 3.347 0 50 CGAA CCn1ncc(NC(=O)c2c(C)cccc2C)c1C 874816861 NRBRRCGGURWBSB-UHFFFAOYSA-N 257.337 3.081 0 50 CGAA CC[C@H]1C=CCN1Cc1cc2c(cc1OC)OCCCO2 952980826 RMKJPZHVWZJJLJ-AWEZNQCLSA-N 289.375 3.007 0 50 CGAA C1=CC[C@H](CNCc2csc(-c3cnccn3)n2)CC1 952960073 ZXZVDVQCHOKEPK-LBPRGKRZSA-N 286.404 3.046 0 50 CGAA Cc1nc(C)c([C@H](C)N[C@@H]2[C@H]3CCO[C@H]3C23CCC3)s1 248743973 RRERBEUAHDSFNS-QMGNLALYSA-N 292.448 3.368 0 50 CGAA Cc1cc(-c2noc(CN3CCC(C)CC3)n2)c(C)o1 278084745 YBDNVFXTSYWZNB-UHFFFAOYSA-N 275.352 3.178 0 50 CGAA Cc1cc(N2C[C@H](O)C[C@@H]2C)c2cc(Cl)cc(C)c2n1 170088648 LIXCFTQUDWMSRP-WCQYABFASA-N 290.794 3.465 0 50 CGAA CC(C)[C@H](SCc1ccccc1)C(=O)N1C[C@@H]2C[C@H]2C1 600219068 KUHHXKKFINJMRK-JYJNAYRXSA-N 289.444 3.423 0 50 CGAA CC(C)(C)OC(=O)N1C[C@@H]2CNc3ccccc3[C@@H]2C1 95740435 UKODSGDGRCDPPY-WCQYABFASA-N 274.364 3.063 0 50 CGAA in-vitro Cc1cncc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1 302134703 DEIBXVMYZZCERC-CYBMUJFWSA-N 288.782 3.129 0 50 CGAA Cc1cc(COc2ccccc2C(C)(C)CCO)no1 408525049 IUCUUMUFBXBNRV-UHFFFAOYSA-N 275.348 3.222 0 50 CGAA CCn1c(C)nnc1CN[C@@H]1CCC[C@@H]1Cc1ccccc1 191887640 VGXFFTOLRVAGJN-IAGOWNOFSA-N 298.434 3.107 0 50 CGAA C[C@@H](c1cccnc1)n1ccnc1-c1nccs1 1875246118 ZAUQCTQYGZAHFJ-JTQLQIEISA-N 256.334 3.011 0 50 CGAA Nc1c(C(=O)O)sc2ccc(C(F)(F)F)cc12 218509502 OSRGBCMUYUSWKR-UHFFFAOYSA-N 261.224 3.201 0 50 CGAA CCOC(=O)c1cn(C)c2cc(Br)ccc12 142622819 DMAVHEVGSIWJKN-UHFFFAOYSA-N 282.137 3.118 0 50 CGAA c1ccc2c(c1)Cn1c(nnc1C1CCCCC1)CO2 1772804921 DYZYNEPEOSAVPB-UHFFFAOYSA-N 269.348 3.267 0 50 CGAA C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1 12383307 YKTLUJNRAQTAMS-PRHODGIISA-N 288.174 3.291 0 50 CGAA Cc1ncsc1C(=O)N1CCO[C@@H](CCCC(C)C)C1 12439656 SCYHAXMIONYEOV-ZDUSSCGKSA-N 296.436 3.119 0 50 CGAA C[C@]1(CCc2ccccc2)NC(=S)N(c2ccccc2)N1 18116463 VXNOGTKFWDNXCN-KRWDZBQOSA-N 297.427 3.235 0 50 CGAA Cc1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1 19789350 YFWCFIYXDFSTOC-SFHVURJKSA-N 284.447 3.469 0 50 CGAA O=C1CN=C(c2ccccc2)c2ccc(Cl)cc2N1 169332870 ZQNMREXZDXVUPB-UHFFFAOYSA-N 270.719 3.130 0 50 CGAA COc1cccc([C@H]2CCCN2C(=O)c2cnsc2)c1 1857705525 LCELQACBYRDBAL-CQSZACIVSA-N 288.372 3.129 0 50 CGAA CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C 4521292 VSCBATMPTLKTOV-UHFFFAOYSA-N 274.393 3.340 0 50 CGAA in-vitro Cc1cccnc1NCc1cnn(-c2ccc(F)cc2)c1 130980163 SSBAFDGPURIFHX-UHFFFAOYSA-N 282.322 3.327 0 50 CGAA O=C(COc1ccc(Cl)cc1)NCc1ccccc1 4043875 SVVXCGZAOOWKAT-UHFFFAOYSA-N 275.735 3.035 0 50 CGAA C[C@H](NCc1cc(C(=O)O)cs1)C1CCC(F)CC1 902479510 OYKHTWLPFSANEJ-BMQDGWLCSA-N 285.384 3.453 0 50 CGAA Cc1cc(OC[C@H](O)CNC(C)(C)C)ccc1C(C)C 246932 RGNKIBMPHPXRRE-CQSZACIVSA-N 279.424 3.246 0 50 CGAA CC(C)CN(CC(C)C)C[C@@H](O)COc1ccccc1 2989753 ASSRSPVDYOXRMO-MRXNPFEDSA-N 279.424 3.040 0 50 CGAA O=C(Nc1ccccc1)[C@H]1CCc2ccccc2O1 700644541 YMUNMKNKGLCIGM-OAHLLOKOSA-N 253.301 3.019 0 50 CGAA O=C(Oc1cccc2c1CCC2=O)c1ccccc1 101937 VZMQQMAQHFBMGN-UHFFFAOYSA-N 252.269 3.035 0 50 CGAA O=S(=O)(/C=C/c1ccccc1)N1CCc2ccccc21 453282 ABISWEDEDWUODL-ACCUITESSA-N 285.368 3.050 0 50 CGAA Cc1ccc(Cl)c2c1NC(=O)C21SCCS1 1074380 PZFJYXZWQODHRF-UHFFFAOYSA-N 271.794 3.233 0 50 CGAA CCn1c(S)nnc1-c1ccc(OCC(C)C)cc1 2536719 YCWPJQFLRJNHQZ-UHFFFAOYSA-N 277.393 3.289 0 50 CGAA Nc1sc2c(c1C(=O)NCc1ccco1)CCCCC2 2558530 VBZYCFKXFQGLMZ-UHFFFAOYSA-N 290.388 3.122 0 50 CGAA CCOP(=O)(OCC)[C@H](c1ccccc1)N(C)C=O 2811500 FSBQNIBCICUJLK-CYBMUJFWSA-N 285.280 3.040 0 50 CGAA CCCCCN1C(=O)c2ccc(Br)cc2C1=O 3188514 ZYTXBDJKCZWHSI-UHFFFAOYSA-N 296.164 3.235 0 50 CGAA CC1CCC(NC(=O)COc2ccc3c(c2)CCC3)CC1 3324607 DVPOACJNBHOEQX-UHFFFAOYSA-N 287.403 3.249 0 50 CGAA CC(C)(C)C(=O)Nc1sc2c(c1C(=O)O)CCCC2 3683864 YQGYSJXFZOJPEE-UHFFFAOYSA-N 281.377 3.310 0 50 CGAA COc1ccc(-c2noc(CNC3CCCCC3)n2)cc1 4487202 RVFOMEIAVWFFPM-UHFFFAOYSA-N 287.363 3.168 0 50 CGAA O=C(NC(=O)c1ccccc1)Nc1ccccc1Cl 4838809 JOQWBUNUUFAHKJ-UHFFFAOYSA-N 274.707 3.302 0 50 CGAA CC(C)NC(=O)c1cc2cc(Br)ccc2o1 4866614 XUVCZNXBWOAAST-UHFFFAOYSA-N 282.137 3.334 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1 6741867 XWWOVLMXYSDZKT-UHFFFAOYSA-N 271.198 3.337 0 50 CGAA Cc1ccnc(S[C@H](C)C(=O)Nc2ccc(F)cc2)n1 9224943 FXCQEGABDRWGED-SNVBAGLBSA-N 291.351 3.043 0 50 CGAA CCCc1noc(CN2CC[C@H](c3ccc(F)cc3)C2)n1 23506002 GWUVTYUMWUFTLY-ZDUSSCGKSA-N 289.354 3.151 0 50 CGAA COCCN(Cc1ccccn1)Cc1sccc1C 55369575 GDQGMUQCTGEXFU-UHFFFAOYSA-N 276.405 3.100 0 50 CGAA O=C(CC(=O)C(F)(F)F)c1cccc(Br)c1 100503234 LGJKDRDJPDRKEX-UHFFFAOYSA-N 295.054 3.153 0 50 CGAA COc1ccc(-c2nccn2[C@H](CO)C(C)C)c(C)c1C 67817880 MCSJLPKFJHZKDL-OAHLLOKOSA-N 288.391 3.365 0 50 CGAA O=C(NCCSC1CCCC1)c1cccs1 36391541 KCBILPCQCHSQJP-UHFFFAOYSA-N 255.408 3.154 0 50 CGAA Cc1ccc(OC[C@@H](O)CNC2CCCCCC2)c(C)c1 32150594 BBNPKSTYDVSKHD-KRWDZBQOSA-N 291.435 3.356 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@H]2c1ccc(F)cc1 72115832 FVIMOBPHHNFXIL-LBPRGKRZSA-N 273.311 3.077 0 50 CGAA CN(Cc1ccc2ncccc2c1)C(=O)C[C@@H]1CCCOC1 426551096 JOUCHDVHBSCEAD-HNNXBMFYSA-N 298.386 3.010 0 50 CGAA CN(Cc1ncc[nH]1)C(=O)NC1CC(C)(C)CC(C)(C)C1 426405427 ACCOCNLYKCVMIB-UHFFFAOYSA-N 292.427 3.156 0 50 CGAA Cc1nc(C(C)C)ccc1C(=O)N[C@H]1CCCc2cn[nH]c21 293403582 PCZWOQZZPGDJLW-HNNXBMFYSA-N 298.390 3.044 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(C)nn1 97636721 UGJNUPKYWCXUOD-UHFFFAOYSA-N 251.289 3.009 0 50 CGAA CCc1cnc(N[C@H]2CCCN(Cc3ccccc3)C2)nc1 95390590 YGGMUONZTXIOKC-KRWDZBQOSA-N 296.418 3.116 0 50 CGAA CCn1ncc(-c2cnc3c(C)cccc3c2)c1C(=O)O 534656015 GGDYONXCVJFRRA-UHFFFAOYSA-N 281.315 3.125 0 50 CGAA CO[C@H](c1ccc(-c2cc(C)ccc2CO)cc1)[C@H](C)N 629741423 VDLVXKNUJQOGEN-UGSOOPFHSA-N 285.387 3.189 0 50 CGAA O=Cc1cc(Br)c(S)c(Br)c1 669372258 LFEQELLSRHFMMO-UHFFFAOYSA-N 295.983 3.313 0 50 CGAA O=C(Nc1cnc(Cl)c(F)c1)N1CC2CCC1CC2 1875296691 JIZZZJNLXITASV-UHFFFAOYSA-N 283.734 3.280 0 50 CGAA C=CC(=O)N(Cc1cccc(Cn2cccn2)c1)CC(C)C 1875374300 JJJCPOZSOKBQFD-UHFFFAOYSA-N 297.402 3.102 0 50 CGAA c1ccc(C[N@]2C[C@@H]2COc2ccc3cnccc3c2)cc1 1875379172 NYWRJTGPNMDFRS-WIYYLYMNSA-N 290.366 3.498 0 50 CGAA C=CC(=O)N(Cc1cc(Cl)ccc1F)[C@H](C)C[C@H](C)O 1875381841 JAUCEWHOYNNJBZ-MNOVXSKESA-N 299.773 3.153 0 50 CGAA Oc1cc(-c2noc(-c3ccccc3)n2)cc(Cl)n1 1875324101 HTTQLNOZUQUZPT-UHFFFAOYSA-N 273.679 3.158 0 50 CGAA CC(C)[C@H](NCc1nc(C(C)(C)C)co1)C1(CO)CCC1 894583222 XKVGGAYJQOXNTN-HNNXBMFYSA-N 294.439 3.249 0 50 CGAA CCc1n[nH]cc1NC(=O)C[C@@H](C)c1ccc(F)cc1 1775998254 CUJPXLUBLCAGRJ-SNVBAGLBSA-N 275.327 3.244 0 50 CGAA C=CC(=O)N(Cc1cccnc1)Cc1ccccc1C 1336724057 LUNYNSBESPCYFY-UHFFFAOYSA-N 266.344 3.105 0 50 CGAA CSc1ccc(N(C)C[C@H](C)c2ccccc2)nn1 170626390 JCQKCQYRTANCQA-LBPRGKRZSA-N 273.405 3.438 0 50 CGAA Cc1cc(N[C@@H]2CCc3ccccc3C2)ccc1C(N)=O 225498586 OKIKGRXEOVBZRC-MRXNPFEDSA-N 280.371 3.063 0 50 CGAA CCO[C@H](C)C(=O)N(Cc1ccsc1)c1cccnc1 193513681 CWRUAEGNLFVDKK-GFCCVEGCSA-N 290.388 3.101 0 50 CGAA C[C@H](NCc1cccnc1-n1cccn1)C(C)(C)C(F)F 657833261 QTNYTXHLYCUAQJ-NSHDSACASA-N 294.349 3.037 0 50 CGAA O=C(NCC1CC(F)(F)C1)N[C@H]1CCc2ccc(F)cc21 574621320 DQVQZEHTNIRYCK-ZDUSSCGKSA-N 298.308 3.158 0 50 CGAA CCn1ncc(C)c1NC(=O)c1scc2c1CCCC2 1529192194 REVICDUVQUQNIK-UHFFFAOYSA-N 289.404 3.404 0 50 CGAA Cc1ncc(Cl)c(NCC2(N(C)C)CCCCC2)n1 1704312397 QSQDNMYIIQQOBB-UHFFFAOYSA-N 282.819 3.115 0 50 CGAA Oc1cc(C2CCN(Cc3ccsc3)CC2)ccn1 1772817138 ITWGAHULDQEIOA-UHFFFAOYSA-N 274.389 3.228 0 50 CGAA CC(=O)Nc1cc(Br)ccc1Br 5480984 DDGKGRZXBVALJN-UHFFFAOYSA-N 292.958 3.170 0 50 CGAA COc1ccc(-n2c(C)c(C(=O)O)c3cc(O)ccc32)cc1 5587320 YBYNJSGTWBMRKH-UHFFFAOYSA-N 297.310 3.351 0 50 CGAA Cc1ccc2oc(C(=O)N(C)Cc3nonc3C)c(C)c2c1 11844023 SDDDFMVSUIYTRH-UHFFFAOYSA-N 299.330 3.013 0 50 CGAA CN1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccncc1 19865034 AVLMHEMRSUQVEX-RDJZCZTQSA-N 263.344 3.035 0 50 CGAA Fc1cccc(C(F)(F)F)c1N1CCSC1 169725626 WWJSMELVOKBRTF-UHFFFAOYSA-N 251.248 3.355 0 50 CGAA Cc1nc(C)c(-c2ccc3c(c2)CN(C)C3=O)s1 1857715264 JKVLTMTWSYBMDO-UHFFFAOYSA-N 258.346 3.013 0 50 CGAA CNC(=O)Cc1ccc(-c2cnc3cccc(F)c3c2)cc1 1875245887 CAMBJCSNAYUGOU-UHFFFAOYSA-N 294.329 3.329 0 50 CGAA CCN(Cc1ccccc1)Cc1ccc(C(=O)O)cc1 6667516 ISVLYZIOCQMZEO-UHFFFAOYSA-N 269.344 3.407 0 50 CGAA O=C(Nc1cnccn1)c1ccc(CCC(F)(F)F)cc1 126855609 NOBJHJFFKYCHNU-UHFFFAOYSA-N 295.264 3.224 0 50 CGAA Cc1noc2ncc(NC(=O)[C@@H](C)c3ccccc3)cc12 342323435 NVNKGYMTCPZVQV-JTQLQIEISA-N 281.315 3.273 0 50 CGAA Cc1cc(OCC(=O)NC2CCCC2)ccc1Cl 455264 IMEKOTGXHLBFQY-UHFFFAOYSA-N 267.756 3.086 0 50 CGAA O=C(Nc1ccccc1)Nc1ccc2c(c1)OCO2 139362 HCVCVCXOTZNAGX-UHFFFAOYSA-N 256.261 3.059 0 50 CGAA CC[C@H]1CCCCN1C(=O)Nc1ccc2c(c1)OCO2 6731590 HQHGQYHYQWRRCX-LBPRGKRZSA-N 276.336 3.212 0 50 CGAA Cc1ccc(NC(=O)CNCc2sccc2C)cc1 35287282 QQRFXYUUPRZYNH-UHFFFAOYSA-N 274.389 3.093 0 50 CGAA CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 102415 NLPPRZFTFSBKLY-UHFFFAOYSA-N 279.336 3.041 0 50 CGAA CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3=O 170674 PZHYUMZMPMKXRM-UHFFFAOYSA-N 271.316 3.254 0 50 CGAA Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1 189195 CWRXKPFTYUVBRM-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA CCO[P@@](=O)(c1ccccc1)C1(O)CCCCC1 196698 GNJDVXPUAFNLMH-SFHVURJKSA-N 268.293 3.279 0 50 CGAA Cc1ccc(C(=O)CSc2nc(-c3ccco3)n[nH]2)cc1 285717 NPASECMTKKMOGT-UHFFFAOYSA-N 299.355 3.348 0 50 CGAA O=C(O)[C@H]1CC2c3ccccc3C1c1ccccc12 391603 LZKBBIGRPXLMRB-PCKAHOCUSA-N 250.297 3.368 0 50 CGAA CC(=O)O[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 406488 AJWWKPUEQUMGJK-INIZCTEOSA-N 283.327 3.238 0 50 CGAA COc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1 475256 BHGWRPBXAWADLA-UHFFFAOYSA-N 289.762 3.321 0 50 CGAA CC(=O)c1ccccc1OC(=O)COc1ccc(C)cc1 586837 RYQWYJYZBHIPNX-UHFFFAOYSA-N 284.311 3.182 0 50 CGAA O=c1[nH]cnc2cc(-c3ccc(Cl)cc3)sc12 1026528 GMVVGUVTWOTQNB-UHFFFAOYSA-N 262.721 3.305 0 50 CGAA CN(C)CCCNC(=O)c1ccccc1Oc1ccccc1 2310873 SVZDHOZKTJDULF-UHFFFAOYSA-N 298.386 3.160 0 50 CGAA CCCCS(=O)(=O)Nc1ccc(C)c(Cl)c1 6725459 MGRFAGQRWBXYSW-UHFFFAOYSA-N 261.774 3.190 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)NC2CCCC2)c1C 6729259 GTWJVSBWEYVFSJ-UHFFFAOYSA-N 281.421 3.141 0 50 CGAA Cc1nc(NCc2ccccc2)nc2c1C(=O)C[C@@H](C)C2 10156866 CQXADZDSKUPVAX-NSHDSACASA-N 281.359 3.162 0 50 CGAA O=c1c2c(-c3ccccc3)ccnc2[nH]n1-c1ccccc1 100421007 ARSMGRZKAYPZMA-UHFFFAOYSA-N 287.322 3.381 0 50 CGAA Cc1noc2nc(C3CC3)cc(C(=O)Nc3ccccn3)c12 9117940 DYEMPLHJERBHPX-UHFFFAOYSA-N 294.314 3.056 0 50 CGAA CCc1cccnc1C(=O)Nc1cccc(NC(C)=O)c1C 346470948 FAAWXWDEMSKQBM-UHFFFAOYSA-N 297.358 3.163 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCC(N2CCCCC2)CC1 100411788 JWUYNPYFTDFITM-YESZJQIVSA-N 274.452 3.149 0 50 CGAA c1cc(N2CCCCC2)ncc1-c1noc(C2CCC2)n1 109566966 ICNLUAMWAQOURG-UHFFFAOYSA-N 284.363 3.389 0 50 CGAA CN(C)Cc1noc(-c2ccc3c4c([nH]c3c2)CCCC4)n1 67515402 KRHWAZSEQBBLBG-UHFFFAOYSA-N 296.374 3.158 0 50 CGAA C[C@H](OCc1ccccc1)c1nc([C@]2(C)CCCO2)no1 350240612 GWWOXVXUNUOIAL-LRDDRELGSA-N 288.347 3.373 0 50 CGAA C[C@H]1Cc2ncn(Cc3ccc(C(=O)O)cc3)c2C[C@@H]1C 315318609 ZQQLBOAUNCFPDQ-RYUDHWBXSA-N 284.359 3.000 0 50 CGAA CCn1cc(Cl)c(C(=O)Nc2ccc(F)c(F)c2)n1 1432208 XFHGQJYKAYGFBO-UHFFFAOYSA-N 285.681 3.087 0 50 CGAA CCN(Cc1cnn(C(C)C)c1)Cc1n[nH]c(C)c1Cl 215378264 HKMQUPHZGLIOIL-UHFFFAOYSA-N 295.818 3.171 0 50 CGAA Cc1cc(-c2cc(Cl)ccc2Cl)nc(N)n1 32603505 IVIHAGKGHLZNDA-UHFFFAOYSA-N 254.120 3.341 0 50 CGAA Clc1ccc(-n2cc(Br)cn2)cc1 72193395 ZTXBFJAPHHIBFG-UHFFFAOYSA-N 257.518 3.288 0 50 CGAA Cc1cc(Br)c(F)c(Br)c1N 71792965 KQPPZDOZKMEFSV-UHFFFAOYSA-N 282.938 3.241 0 50 CGAA Cc1cccc(C[C@@H](C)n2ccnc2-c2ccncc2)n1 71753352 KRJCSKCZODVFEO-CQSZACIVSA-N 278.359 3.452 0 50 CGAA O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2c(c1)CCCO2 77459616 AOYQDYBNJVWCEK-RCBQFDQVSA-N 285.387 3.320 0 50 CGAA CC[C@@H](C)c1ccccc1OCC(=O)N1CCSCC1 49214260 HZTSTKCVCQPICJ-CYBMUJFWSA-N 293.432 3.154 0 50 CGAA CC(C)(C)OC(=O)NCc1nc2ccccc2s1 82608937 WDBJYSYXXUQTSI-UHFFFAOYSA-N 264.350 3.321 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccccn1 227156113 JNHVBAXVZZCUON-CPUCHLNUSA-N 296.370 3.072 0 50 CGAA COc1ccccc1OC1CN(c2ncccc2Cl)C1 96133791 PYQCZZHVONLKGQ-UHFFFAOYSA-N 290.750 3.011 0 50 CGAA Cc1cnc(CN2CCC[C@H]2COc2ccccc2)s1 295003503 IRYZQJSDQJHPSA-AWEZNQCLSA-N 288.416 3.495 0 50 CGAA COCCN(C)[C@H](C(=O)O)c1ccc(C2CCCC2)cc1 95385398 WOOAOIWPGRQHFZ-INIZCTEOSA-N 291.391 3.048 0 50 CGAA CCc1c(C(=O)N[C@H]2CC[C@H](O)CC2)oc2ccccc12 295627959 XAZYVJSBYOFZHP-HAQNSBGRSA-N 287.359 3.029 0 50 CGAA CN(Cc1ccccc1Cl)C(=O)CCc1ccncc1 298529591 ZJMMMVNMFPGKNT-UHFFFAOYSA-N 288.778 3.326 0 50 CGAA CC(C)c1nc([C@@H](C)N)n(-c2ccccc2Cl)n1 825062159 XMIWEAODGIOQOQ-SECBINFHSA-N 264.760 3.064 0 50 CGAA CCSc1cccc(CNCC2CSC2)c1 585135938 JQFYHUNYKVRKPZ-UHFFFAOYSA-N 253.436 3.251 0 50 CGAA COc1ccccc1Cc1nc(C2CCCC2)n(C)n1 584893259 XOVYRKVPSLEOHE-UHFFFAOYSA-N 271.364 3.072 0 50 CGAA Cc1noc(C)c1[C@@H](C)CN=c1c(F)c[nH]cc1Cl 1875286950 OIQJPIKZVNYRMU-ZETCQYMHSA-N 283.734 3.116 0 50 CGAA Clc1c(NCc2nccn2C2CC2)ccc2n[nH]cc12 1775993575 RUOJCTSKGDKVTR-UHFFFAOYSA-N 287.754 3.360 0 50 CGAA Cc1nnc(S[C@H](C)c2noc(-c3ccccc3)n2)[nH]1 170615482 GOZQQRBKCLFQDY-MRVPVSSYSA-N 287.348 3.016 0 50 CGAA CSC[C@@H](C)C(=O)Nc1ccc(-c2nc(C)c[nH]2)cc1 585130617 WRXMQJQQIOCIPM-SNVBAGLBSA-N 289.404 3.323 0 50 CGAA Cc1ccc(CC2(N[C@@H](C)CN(C)C(C)C)CC2)cc1 1506410016 QPUFPUDZSKJFIA-INIZCTEOSA-N 274.452 3.388 0 50 CGAA Fc1ccc(NCc2ccc3c(c2)OCO3)cc1F 280257 FGVRQTRDDIINEB-UHFFFAOYSA-N 263.243 3.306 0 50 CGAA Cc1cc(-c2ccc3c(c2)CN(C)C3=O)c(F)cc1O 1772815486 MJBLRRIZAQACSG-UHFFFAOYSA-N 271.291 3.092 0 50 CGAA Cc1cccc(-c2nccn2-c2ccc3c(c2)COC3)n1 1772810187 CZDSEXZXEYQZPN-UHFFFAOYSA-N 277.327 3.273 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 12138367 WKWFEYJCLBPLCD-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA CCCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 13331720 VOOGFIXXAFEMFQ-UHFFFAOYSA-N 280.799 3.097 0 50 CGAA CCc1cc(OCCN2C[C@H](C)O[C@H](C)C2)ccc1Cl 16247608 KAPGBPKOWJJYNF-BETUJISGSA-N 297.826 3.390 0 50 CGAA C[C@@H]1c2ccsc2CCN1C(=O)[C@@H]1CSCCS1 849199710 VZRWORZCGRGQCO-SKDRFNHKSA-N 299.486 3.042 0 50 CGAA Cc1c(C(=O)N[C@H](C)c2ccnn2C)oc2c(C)cccc12 828962953 KUZFYRVJBKXYOL-GFCCVEGCSA-N 297.358 3.274 0 50 CGAA C=CC(=O)N[C@H](COc1ccccc1F)c1ccccc1 1262555448 SYNFDUTWVDKKAB-OAHLLOKOSA-N 285.318 3.248 0 50 CGAA COc1ccccc1N1CCN(Cc2cccs2)CC1 55543361 RAESXBFIEGXDCZ-UHFFFAOYSA-N 288.416 3.079 0 50 CGAA O=C1NN=C(c2ccccc2)C[C@@H]1c1c[nH]c2ccccc12 187693 CMYOELAEZMTMGH-CQSZACIVSA-N 289.338 3.176 0 50 CGAA Cc1c(Cl)cccc1-n1cnc(=O)c2ccccc21 481308 KZTADFVKLFDJKR-UHFFFAOYSA-N 270.719 3.348 0 50 CGAA NC(=O)c1ccc(-c2cc3cccc(F)c3o2)cc1O 2325879806 ITHZTVJJIRBLPN-UHFFFAOYSA-N 271.247 3.043 0 50 CGAA C[S@@](=O)/C(Cl)=C\c1ccc(Br)cc1 4099566 KPSPEWYPRWXNTC-XURPKSDJSA-N 279.586 3.365 0 50 CGAA COc1ccc(CNC2CCCCC2)c(OC)c1C 263385 VULUYNBGAAWYSU-UHFFFAOYSA-N 263.381 3.435 0 50 CGAA CC(=O)c1ccc(OC(=O)C2[C@@H]3CCCC[C@@H]23)cc1 357466 HSMYBDZETQHDIU-ZIAGYGMSSA-N 258.317 3.231 0 50 CGAA [O-][n+]1cnc2ccc(Cl)cc2c1-c1ccccc1 391433 RNEMIPLKBAYBMH-UHFFFAOYSA-N 256.692 3.189 0 50 CGAA O=C(NCCc1cccc(F)c1)c1ccccc1Cl 405524 VYOUGTGFLNTESB-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA O=C(CSCc1nc2ccccc2[nH]1)Nc1ccccc1 446303 RUTNDPZNIYBRDG-UHFFFAOYSA-N 297.383 3.435 0 50 CGAA CN(C)c1cccc(C(=O)Nc2ccc(F)cc2F)c1 1097946 XORHOFLHJGPKFC-UHFFFAOYSA-N 276.286 3.283 0 50 CGAA CC(C)COC(=O)Sc1nc2ccccc2[nH]1 1511551 HDBCFAPJQWGFGV-UHFFFAOYSA-N 250.323 3.448 0 50 CGAA Cc1ccc(SCCNC(=S)NC2CCCC2)cc1 2835523 ZDEFPFMXMGONQQ-UHFFFAOYSA-N 294.489 3.494 0 50 CGAA O=C(c1ccc(N2N=N2)cc1)c1ccc(N2N=N2)cc1 2837209 ODAQBMPJFZVUJK-UHFFFAOYSA-N 264.248 3.122 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N1C[C@@H](C)C[C@H](C)C1 4197546 QVTVKEFYVDNCRZ-DZKIICNBSA-N 275.392 3.349 0 50 CGAA O=C(O)c1ccc2oc(C(=O)c3ccccc3)cc2c1 6668496 INBYLGRPQWXPQY-UHFFFAOYSA-N 266.252 3.362 0 50 CGAA CCOc1ccc(NC(=O)N2CCCC[C@H]2C)cc1 6699652 LITFGCDVRGYLLA-GFCCVEGCSA-N 262.353 3.492 0 50 CGAA CC/N=c1/scc(-c2ccc(F)cc2)n1CC 100930972 KMFGJMZHTFQAAW-FYWRMAATSA-N 250.342 3.296 0 50 CGAA CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(N(C)C)cc3)[C@H]1C2 100499892 YIYYMQXKZZQRCR-OKZBNKHCSA-N 287.403 3.159 0 50 CGAA Cc1cccc(C)c1OCCCN1C[C@@H](C)O[C@H](C)C1 20167192 SDNGLFJQUUNUGS-HZPDHXFCSA-N 277.408 3.182 0 50 CGAA Cc1ccc(C(C)C)cc1OCCCNCCN(C)C 20418898 XRKAGGBBHYBBCO-UHFFFAOYSA-N 278.440 3.039 0 50 CGAA COc1cccc(C[C@H]2CN(C3CCCCC3)CCO2)c1 20774127 HLSIBMGKWZNRAA-SFHVURJKSA-N 289.419 3.271 0 50 CGAA CCSC[C@H](C)NCc1nn(C)c2ccc(C)cc12 67756163 JRIPTHPGDVJVOR-LBPRGKRZSA-N 277.437 3.113 0 50 CGAA O=C(O)CSc1nc2ccccc2n1Cc1ccccc1 193450 BRILZJVYLZTDGD-UHFFFAOYSA-N 298.367 3.261 0 50 CGAA CN(Cc1ccc(F)cc1)Cc1cn(-c2ccccc2)nn1 72129685 WPRUZXLRGTVFLN-UHFFFAOYSA-N 296.349 3.038 0 50 CGAA O=C(CC1CC1)N1CCC[C@H]1CCc1ccccc1 363214018 OMNARHJTTKCSQV-INIZCTEOSA-N 257.377 3.410 0 50 CGAA CCOC(=O)c1csc2nc(-c3ccccc3)cn12 32919476 AKUAOHJSADUKFP-UHFFFAOYSA-N 272.329 3.240 0 50 CGAA Cc1nc(CC2CCN(C[C@H](C)c3ccccc3)CC2)no1 216395667 ZJSIXWGINBVFMZ-AWEZNQCLSA-N 299.418 3.436 0 50 CGAA C[C@H](c1ccon1)N(C)Cc1ccccc1Cn1cccn1 215441555 KMUADKXSYSLOBP-CQSZACIVSA-N 296.374 3.112 0 50 CGAA COc1ccc([C@H](CN(C)C)NCc2ccsc2)cc1 284139421 UYBXUQVKGYLNOL-INIZCTEOSA-N 290.432 3.149 0 50 CGAA Cc1nn(C)cc1C(=O)N1CC[C@H](c2ccccc2)C[C@H]1C 336454836 PJXPNANVHQFBJJ-CJNGLKHVSA-N 297.402 3.137 0 50 CGAA Cc1csc(Cn2ccnc2[C@@H]2CCOC(C)(C)C2)n1 71752189 NNHNMMOJELJDJK-GFCCVEGCSA-N 291.420 3.369 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@]3(C)CCCC[C@]23C)cc1 45069639 QGOVDRAHXXXKKM-HOTGVXAUSA-N 293.432 3.338 0 50 CGAA CCc1nnc(CN2CCC[C@@](C)(c3ccccc3)C2)o1 91444715 PSFVSJZZFJURCC-QGZVFWFLSA-N 285.391 3.186 0 50 CGAA O[C@]12CCCC[C@H]1CN(Cc1ccc(Cl)o1)CC2 334315655 NYYIHJLZTBZOTI-FZMZJTMJSA-N 269.772 3.060 0 50 CGAA Cc1nc([C@@H](C)Nc2nc3c(s2)c(C)nn3C)cs1 95519872 VTCMPPVFFGYHJX-ZCFIWIBFSA-N 293.421 3.276 0 50 CGAA CCNc1ccc(-c2cccc([C@@H](C)OC)c2)nn1 96180244 IQECRNMOUMMYIW-LLVKDONJSA-N 257.337 3.283 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)Nc1ccc2[nH]ccc2c1 182024403 HPAUDFRJDRLVHI-SECBINFHSA-N 282.347 3.250 0 50 CGAA CCCCn1c(C)nc2cc(C(=O)OCC)ccc21 242547637 KORLLGMCBBTBNX-UHFFFAOYSA-N 260.337 3.322 0 50 CGAA CCc1noc(C)c1CN[C@@H](C(C)C)C(F)(F)F 585137395 WYIXMEAPGMIEQH-NSHDSACASA-N 264.291 3.222 0 50 CGAA CN(Cc1ccc(C(F)(F)F)cc1F)CC(C)(C)CO 670438213 GTHQIEGSQRMISJ-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA Cc1c(OC[C@H]2C[N@]2CC2CC2)ccc2ncccc12 1875379940 ZZQZCCCQMHGUKZ-KUHUBIRLSA-N 268.360 3.016 0 50 CGAA C=CC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1F 1875378860 GXRHHMKQXVRYFX-SSDOTTSWSA-N 261.218 3.208 0 50 CGAA C[C@@H](ONC(=O)CCCc1ccccc1)c1ccccn1 952964535 SSXIAWVWNMLFMY-CQSZACIVSA-N 284.359 3.213 0 50 CGAA Clc1ccccc1-c1nnc([C@H]2CCCOC2)o1 886034123 RQBBSPKFPZSITK-VIFPVBQESA-N 264.712 3.284 0 50 CGAA Cc1ccccc1-c1nnc([C@H]2CCCN(C)[C@H]2C)o1 1775959624 LCODFZNZYTUIDL-JSGCOSHPSA-N 271.364 3.243 0 50 CGAA O=C(CC1CCC1)N1CCO[C@H](c2cccc(Cl)c2)C1 186251107 CQORSRUTXRZZKZ-HNNXBMFYSA-N 293.794 3.430 0 50 CGAA CCc1nc(NCC2(CO)CCCC2)c2ccsc2n1 302233066 CVSAXWYPZKWHNE-UHFFFAOYSA-N 291.420 3.218 0 50 CGAA COCc1cc(CN[C@@H]2[C@H](C)[C@H](OC)C2(C)C)ccc1F 225337341 DADBXLONBCOFHL-XZJROXQQSA-N 295.398 3.121 0 50 CGAA Cc1noc2ncnc(N[C@H]3CCCc4sccc43)c12 192533157 GQQMYVGVGZLLGV-JTQLQIEISA-N 286.360 3.477 0 50 CGAA O=C(Nc1ccc2c(c1)COC2)c1coc(C2CCC2)n1 194810826 SAOCINXDBRRIIG-UHFFFAOYSA-N 284.315 3.225 0 50 CGAA Fc1ccccc1-c1nccn1CC1CCOCC1 1875248752 LPJANUFEUWVWBB-UHFFFAOYSA-N 260.312 3.116 0 50 CGAA Cc1cc(CN[C@@H](C)c2nccc3ccccc23)no1 1615566609 RFSMPEBSHCLUGH-LBPRGKRZSA-N 267.332 3.382 0 50 CGAA CC[C@]12C[C@H]1CN(CCOc1ccc(C)cc1OC)C2 1772817646 SSSPEXVWLCHZPG-WMLDXEAASA-N 275.392 3.114 0 50 CGAA CC(=O)Nc1cccc(C(=O)N[C@H](C)c2ccccc2)c1 5171623 VOGXJOPTAMERNA-GFCCVEGCSA-N 282.343 3.136 0 50 CGAA CCCCC(=O)Nc1ccc(Cl)cc1C(=O)O 13260165 JYZQFXGXZTYGRL-UHFFFAOYSA-N 255.701 3.167 0 50 CGAA CC1CCN(CCCCOc2ccc(CO)cc2)CC1 16488417 KMXJIGNHICDGKX-UHFFFAOYSA-N 277.408 3.070 0 50 CGAA Cc1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc1 4386094 FTPBLMZITYHWKM-VOTSOKGWSA-N 280.249 3.268 0 50 CGAA CCc1nc2ccccc2n1Cc1noc([C@@H]2C[C@H]2C)n1 225606430 JHHLEQZDLBJMPV-GHMZBOCLSA-N 282.347 3.153 0 50 CGAA O=C(NCCc1cccc2cccnc12)[C@@]12CCC[C@H]1C2 421431681 YYLWUSIDLFPGJH-MAUKXSAKSA-N 280.371 3.084 0 50 CGAA Cc1ccc(CCCCC(=O)N2CC[C@H](N)C[C@H]2C)cc1 237468441 DDAIMYNJNFXIFV-WBVHZDCISA-N 288.435 3.046 0 50 CGAA CCCN(CCC)C(=O)NCc1noc2ccccc12 566435415 SDYFHGUUJPBHOS-UHFFFAOYSA-N 275.352 3.159 0 50 CGAA C[C@@H]1C[C@H](C(=O)N[C@H](C)c2nccn2C)CC(C)(C)C1 585113892 PUAGTKCRSDKEQC-UPJWGTAASA-N 277.412 3.060 0 50 CGAA CCn1ccnc1CN1CCCCC[C@@H]1C(F)(F)F 904217442 GMKYZGDPGANRES-LLVKDONJSA-N 275.318 3.210 0 50 CGAA COc1ccc(-c2ccc(OC(F)F)cn2)cc1OC 1239614535 SUCFESOORNKHEQ-UHFFFAOYSA-N 281.258 3.367 0 50 CGAA CCc1nc(CN2CCC(c3ncco3)CC2)cs1 931450542 CSJZDPFVUBNTRZ-UHFFFAOYSA-N 277.393 3.073 0 50 CGAA c1ccc(C2CCN(CC[C@H]3CCCO3)CC2)cc1 188620880 LIEXLKTYPAFOGR-QGZVFWFLSA-N 259.393 3.435 0 50 CGAA O=C(c1cc(F)cnc1Cl)N1C[C@H]2CCCC[C@H]2C1 381804691 FJZYOSJAYSMQRW-AOOOYVTPSA-N 282.746 3.136 0 50 CGAA CCCCOc1ccc(C(=O)N[C@@]2(C)CCC(=O)C2)cc1 2325893849 RCTRHYYAYRPPIG-KRWDZBQOSA-N 289.375 3.107 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2)cc1 242025 COWVYASIGCHCSJ-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA CC[C@H](Cc1ccccc1)NC(=O)c1cccc(OC)c1 300762 FPFBFHOGQNKAKK-MRXNPFEDSA-N 283.371 3.446 0 50 CGAA Cc1c(O)ccc(-c2n[nH]cc2-c2ccccc2)c1O 302357 KIAKMSJDSZYDCQ-UHFFFAOYSA-N 266.300 3.463 0 50 CGAA Cc1cc(C)n(-c2ncnc3sc(C)c(C)c23)n1 305547 MGONAEQHSPRHTR-UHFFFAOYSA-N 258.350 3.111 0 50 CGAA CCc1cccc(CC)c1NC(=O)N1C[C@@H](C)O[C@H](C)C1 396906 XXACHMGTPXJLNI-CHWSQXEVSA-N 290.407 3.453 0 50 CGAA Cc1ccc(NC(=S)NC(=O)CC(C)C)cc1C 456278 GWZFOTCEWKOURS-UHFFFAOYSA-N 264.394 3.163 0 50 CGAA O=c1oc2ccccc2n1CCCOc1ccccc1 1891151 UFBFGVIAAKOILU-UHFFFAOYSA-N 269.300 3.064 0 50 CGAA CCOP(=O)(OCC)[C@H](O)c1ccccc1F 2277233 NROULRDEECGKCE-NSHDSACASA-N 262.217 3.083 0 50 CGAA COCCSc1ccccc1C(=O)N1CCC[C@H](C)C1 2865280 SWMXCCMPUZTDOQ-ZDUSSCGKSA-N 293.432 3.297 0 50 CGAA CCOc1ccc(NC(=O)Cc2ccc(F)cc2)cc1 2991704 TZKYLCPBKVTEOG-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CCCCN(CCCC)C(=S)NC(=O)C(C)(C)C 2998387 BRBQHFBUOZBNHE-UHFFFAOYSA-N 272.458 3.336 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1 3607229 HJFNVOQNLNIDIF-GFCCVEGCSA-N 299.326 3.130 0 50 CGAA CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1CCCC[C@H]1O 10543089 AYRAZZJFJBOSHA-HZPDHXFCSA-N 289.419 3.360 0 50 CGAA CC(C)(NCc1nc(Br)c[nH]1)c1ccccc1 310414026 JQFRZBQIJYXQHS-UHFFFAOYSA-N 294.196 3.197 0 50 CGAA Cc1cc(C)n(-c2ccc(F)cc2-c2ncc[nH]2)n1 67690994 NDQFKXJXGCVFBK-UHFFFAOYSA-N 256.284 3.018 0 50 CGAA O=C(C[C@@H](C(=O)O)c1ccccc1)c1ccccc1 396288 BTJVYXJKBFVHPY-CQSZACIVSA-N 254.285 3.128 0 50 CGAA biogenic CCCCOC(=O)NC(C(F)(F)F)C(F)(F)F 2975538 JVRCVMJSOVRPKW-UHFFFAOYSA-N 267.169 3.006 0 50 CGAA biogenic Fc1ccc(C2CC(NC[C@@H]3CCc4nccn4C3)C2)cc1 328630761 JTBQDEYVTOAHPU-KTAKPFMOSA-N 299.393 3.120 0 50 CGAA COC(=O)c1scc(C)c1NC(=O)c1ccc(F)cc1 4105320 YLTMUHTZHPSGMO-UHFFFAOYSA-N 293.319 3.235 0 50 CGAA Cc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C(C)C 72119197 MGCAMKNDAGYMRN-CYBMUJFWSA-N 269.348 3.247 0 50 CGAA CCCOc1cccc(CCNC(=O)NC2CC(C)C2)c1 433797557 AWYADABTTRDJEP-UHFFFAOYSA-N 290.407 3.116 0 50 CGAA O=C(Cc1cccs1)NCCSc1ccccc1 39981791 PTJIKLNASSYFGU-UHFFFAOYSA-N 277.414 3.199 0 50 CGAA CC[C@@H]1CN(Cc2ccc3ccn(C)c3c2)CCN1C(C)C 72145786 PDSJCAPLQMFOCS-GOSISDBHSA-N 299.462 3.483 0 50 CGAA CN(C(=O)OC(C)(C)C)[C@H]1CCN(Cc2ccccc2)C1 44137730 CAAZPJWHENFKCC-HNNXBMFYSA-N 290.407 3.128 0 50 CGAA CCCO[C@@H](C)C(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 220680730 YFCRAHBLZAQNBL-NSHDSACASA-N 292.354 3.081 0 50 CGAA Cc1ccc(NC(=O)Cc2c(C)n[nH]c2C)cc1Cl 44804485 OZYHMYOCBNQRAJ-UHFFFAOYSA-N 277.755 3.170 0 50 CGAA CN(C)c1ccccc1N[C@@H]1[C@H]2CCO[C@H]2C12CCC2 239761677 CKELABDGQVEAQP-DAXOMENPSA-N 272.392 3.122 0 50 CGAA CCc1ccc(-c2cc(C)cnc2-n2cnnc2)cc1 96130884 LLJNERAGTIZIIY-UHFFFAOYSA-N 264.332 3.200 0 50 CGAA COc1cccc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C)c1 249334067 QFWVXYWNYPKKKK-DFBGVHRSSA-N 259.349 3.015 0 50 CGAA CC(C)C[C@@H](NC(=O)CCc1ccccn1)c1cccnc1 534649551 PDPZBRVEUANCHY-QGZVFWFLSA-N 297.402 3.313 0 50 CGAA O=C(O)Cc1cc(OC(F)F)c(Cl)cc1Cl 263624252 OSBRTUWFXVSMLJ-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA FC(F)(F)[C@@H]1NCCc2cc(Br)ccc21 238555404 GRMLKTARKQCXCL-SECBINFHSA-N 280.087 3.198 0 50 CGAA CNC(=O)c1cccc(-c2cc(C)c(C)c(C)n2)c1 299783847 YRLNLCZJMCLHTM-UHFFFAOYSA-N 254.333 3.033 0 50 CGAA O=C1CN[C@@H](c2ccccc2F)c2cc(Cl)ccc2N1 584626359 LZIAQNOAIDLPMN-HNNXBMFYSA-N 290.725 3.110 0 50 CGAA c1csc([C@H]2CN(c3nc4ccccc4[nH]3)CCO2)c1 270543742 CYQOCMSIPBEUKF-CYBMUJFWSA-N 285.372 3.202 0 50 CGAA C[C@@H](CC(=O)N1CCc2cc(C(F)(F)F)cnc21)C1CC1 1776006807 WDRJGRDHZQIWOZ-VIFPVBQESA-N 298.308 3.426 0 50 CGAA C[C@H](CCc1ccccc1)NCC1(CO)CCCC1 135076039 RUCBRPDAKUPABR-OAHLLOKOSA-N 261.409 3.150 0 50 CGAA C[C@H]1C[C@H](C(=O)Nc2nc3ccsc3s2)CCO1 272043769 YLIRBUIYDHIXAA-JGVFFNPUSA-N 282.390 3.111 0 50 CGAA CO[C@H]1CCCC[C@@H]1OC(=O)Cc1cnc2ccccc2c1 170608809 OBNSANNEGISEQV-IRXDYDNUSA-N 299.370 3.278 0 50 CGAA CSc1nc(N)cc(-c2ccc(OC(C)C)cc2)n1 1506414731 RMBFHRCHMUGVNU-UHFFFAOYSA-N 275.377 3.235 0 50 CGAA Cc1cccc([C@H]2CCCN(CCc3ncc[nH]3)C2)c1 1529186794 JZXWULCXGADVTM-INIZCTEOSA-N 269.392 3.140 0 50 CGAA CC1(C)CCc2nnc(C(F)(F)Oc3ccccc3)n2C1 1616037954 HTCCBGRJLUVGPF-UHFFFAOYSA-N 293.317 3.379 0 50 CGAA Cc1noc2ncnc(N(C)[C@@H](C)Cc3cccs3)c12 1615585252 HTNSYPNIRNNINL-VIFPVBQESA-N 288.376 3.055 0 50 CGAA C[C@H]1CCC[C@@H](C)[C@@H]1Nc1ncc(Br)cn1 252670443 KPUWPCWZWSOTLF-JZYVYDRUSA-N 284.201 3.476 0 50 CGAA Cc1ccccc1CN1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 251162764 MGQXLYCWRGIGKJ-BMFZPTHFSA-N 273.376 3.213 0 50 CGAA CCCCc1nnc2sc(-c3ccccc3OC)nn12 11277971 XLAOTVJFALQECM-UHFFFAOYSA-N 288.376 3.204 0 50 CGAA CC(C)N1CCC(NC(=O)c2c(F)cccc2Cl)CC1 12382528 JZKZVOVSEKFHPH-UHFFFAOYSA-N 298.789 3.082 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(F)cc1F 13470918 RZGRGYLCLDNKOC-AOOOYVTPSA-N 253.292 3.368 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccncc2)cc1 13947595 NZXKTXDMPJDXQJ-UHFFFAOYSA-N 290.388 3.180 0 50 CGAA C[C@H](C1CC1)n1cc(Nc2ncnc3c2CCCC3)cn1 681671834 DTPWXQGTEVEVTM-LLVKDONJSA-N 283.379 3.267 0 50 CGAA CCc1ccc([C@@H](C)NC(=O)c2ccncc2)cc1 6725443 ZBOLNJOGBPYXFI-GFCCVEGCSA-N 254.333 3.135 0 50 CGAA CC1=CCC[C@H](C)[C@@H]1CNC[C@H]1CCc2nccn2C1 328657100 ZZSAILZUFSBFFY-ARFHVFGLSA-N 273.424 3.028 0 50 CGAA Fc1cc(Cl)ccc1CN1CCO[C@H](C2CC2)C1 437948506 BEOIJRIHLSZSFB-AWEZNQCLSA-N 269.747 3.090 0 50 CGAA Cc1sc2ncnc(N[C@@H](C)c3ccnn3C)c2c1C 864355957 LLIGJJXBPDZIID-VIFPVBQESA-N 287.392 3.215 0 50 CGAA Cc1ccc(NC(=O)CCN2C[C@@H](C)C[C@@H](C)C2)cc1 176409 CBARPLBGFMDFLQ-GASCZTMLSA-N 274.408 3.302 0 50 CGAA CCOc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 318791 KBNIKYBGEWADGT-UHFFFAOYSA-N 287.334 3.197 0 50 CGAA biogenic Cc1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1 484891 ONICAHOCLFINDA-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1 1892860 ACQBHJXEAYTHCY-UHFFFAOYSA-N 270.332 3.014 0 50 CGAA in-vitro CC(=O)C[C@H](c1ccccc1)S(=O)(=O)c1ccccc1 3173816 GEJIACIFRQGWOJ-MRXNPFEDSA-N 288.368 3.181 0 50 CGAA Cc1cc(C(=O)N[C@H]2CCCC[C@H]2C(C)(C)C)no1 6729032 IBTHMTGZSMMLEW-NEPJUHHUSA-N 264.369 3.318 0 50 CGAA COc1ccc(Nc2cc(N3CCCCC3)ncn2)cc1 6792962 MFDKSARDEQXUHX-UHFFFAOYSA-N 284.363 3.219 0 50 CGAA CCN(Cc1ccccc1)c1nc(C)nc2oc(C)nc12 55369071 WMWCRLAUXBQUPA-UHFFFAOYSA-N 282.347 3.261 0 50 CGAA CCOc1ccccc1CN(C(=O)COC(C)C)C1CC1 55198976 LGSGIBUYCCDLAT-UHFFFAOYSA-N 291.391 3.001 0 50 CGAA O=C(N/C=C/c1nc2ccccc2s1)c1ccco1 109576308 ITWRKEDASWSHRB-BQYQJAHWSA-N 270.313 3.290 0 50 CGAA COc1ccc(-c2cc(C(=O)O)no2)cc1C(C)C 36173331 GKBUEIOVWHOHHH-UHFFFAOYSA-N 261.277 3.172 0 50 CGAA CC(=O)Nc1sc2c(c1C(=O)O)CCCCCC2 6562952 AYFMQIUKTCXFLS-UHFFFAOYSA-N 267.350 3.064 0 50 CGAA FC(F)CNc1cc(-c2ccccc2)nc2ccnn12 72426740 VQJPTGNTIUTOCR-UHFFFAOYSA-N 274.274 3.073 0 50 CGAA O=C(C1CCOCC1)N1CCCC[C@@H]1c1cccc(F)c1 77489966 ANNMGSFCIIIKRB-MRXNPFEDSA-N 291.366 3.306 0 50 CGAA C[C@H]1CC(CCN2CCC(C(=O)O)CC2)C[C@H](C)C1 262688964 YYLWJAIUQVZYTR-CHWSQXEVSA-N 267.413 3.245 0 50 CGAA Nc1cccc(C(=O)Nc2ccccc2CN2CCCC2)c1 315866617 MXIZVFYEXZMQMA-UHFFFAOYSA-N 295.386 3.117 0 50 CGAA FC(F)(F)c1cccc(OCc2cccnc2)n1 131258483 KKGRZFOVZRXUOV-UHFFFAOYSA-N 254.211 3.074 0 50 CGAA CC[C@@H](Nc1cc(C(C)C)nc2ccnn12)c1nc(C)c[nH]1 72157820 ZTVMGVLYTPGFGD-GFCCVEGCSA-N 298.394 3.447 0 50 CGAA CSc1ccccc1CN1CCC[C@H](CCC(=O)O)C1 97578960 PMFVYTOSRLURNY-CYBMUJFWSA-N 293.432 3.485 0 50 CGAA CCC[C@H](C)NS(=O)(=O)c1cc(C)c(C)cc1C 252507931 WXPSRVXGOKKCMS-ZDUSSCGKSA-N 269.410 3.079 0 50 CGAA c1ccc2c(c1)CCN1c3nc4ccccc4nc3NC[C@H]21 585091603 KQQCOPLSURIQAA-MRXNPFEDSA-N 288.354 3.159 0 50 CGAA Cc1ccc2c(OC[C@H]3C[N@@]3CC(C)C)cccc2n1 1875379465 RDFRAXZZBVJOQN-AUUYWEPGSA-N 270.376 3.262 0 50 CGAA CC(C)c1cc(C(=O)N2CC[C@H]2c2ccccc2F)n[nH]1 170018660 IGDKHMNWAJOIPB-HNNXBMFYSA-N 287.338 3.259 0 50 CGAA CC(C)N1CCN(c2ncc(-c3ccccc3)s2)CC1 301432847 HSYZYTYQCBTUJR-UHFFFAOYSA-N 287.432 3.341 0 50 CGAA O=C(NC[C@@H]1CCSC1)C1(c2ccccc2)CCCC1 279586575 NPVUCFVDZOLKDH-AWEZNQCLSA-N 289.444 3.368 0 50 CGAA c1ccc(CN2CCN(C3CCCCC3)CC2)cc1 19359696 AFMSOFCDKXCYJS-UHFFFAOYSA-N 258.409 3.137 0 50 CGAA COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1 152633 WSOBQOYHYGVEIR-CSKARUKUSA-N 284.311 3.372 0 50 CGAA CCSC[C@H](C)N1CCC(Cc2ccc(O)nc2)CC1 1772819251 QYHMUXBFVVNUPE-ZDUSSCGKSA-N 294.464 3.183 0 50 CGAA COc1cccnc1-c1ccc(O)c(OC(F)(F)F)c1 1772711257 XDOXMUWGGJMYDU-UHFFFAOYSA-N 285.221 3.361 0 50 CGAA CCc1ccccc1NS(=O)(=O)Cc1cccc(C)c1 16577964 BZRBDYGTUOIIJR-UHFFFAOYSA-N 289.400 3.499 0 50 CGAA Nc1c(F)cc(C(F)(F)F)cc1Br 169798169 HUESCFUGEVOOKM-UHFFFAOYSA-N 258.012 3.189 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(Br)o1 438546 LWPLUBQGOTZZFI-IUCAKERBSA-N 286.169 3.445 0 50 CGAA C1CCC2(CC1)CCC[C@H]2NCc1nc(C2CC2)n[nH]1 333298745 LNIWIEZEXZGKIU-CYBMUJFWSA-N 274.412 3.275 0 50 CGAA C[C@H](OC(=O)c1cnc2c(c1)ncn2C)c1ccccc1F 132918651 WCQDEESPJRNRDP-JTQLQIEISA-N 299.305 3.025 0 50 CGAA Cc1nc(C)c(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)o1 821039452 RODQXXFSMIZHMF-AATRIKPKSA-N 287.319 3.073 0 50 CGAA CC1(CN[C@@](C)(CNC(=O)OC(C)(C)C)C2CC2)CCC1 252487509 HXBJYGSQKJJBQM-KRWDZBQOSA-N 296.455 3.460 0 50 CGAA Cc1ccc(O)c(CN[C@H]2CCCC[C@@H]2C(F)(F)F)n1 112716539 HGBQRXODPKZVMA-QWRGUYRKSA-N 288.313 3.306 0 50 CGAA C[C@H](CC(F)(F)F)NCc1ccc2nsnc2c1 820978118 RWSBMHBBQGEHAZ-SSDOTTSWSA-N 275.299 3.122 0 50 CGAA C[C@H](c1ccc(-c2cnc3cnccn23)cc1)N(C)C 2100483446 VBNBSKFYTGVSBA-GFCCVEGCSA-N 266.348 3.019 0 50 CGAA Cc1nn(C)cc1NC(=O)c1ccc(-c2cccnc2)s1 2325744100 ROHGBCHCAIULSI-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA O=C1CC[C@H](CC(=O)N2CCC[C@@H](C3CCC3)CC2)C1 2325781106 LPHAIOHTBMRDRT-DZGCQCFKSA-N 277.408 3.175 0 50 CGAA O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12 1877 XAPRFLSJBSXESP-UHFFFAOYSA-N 265.268 3.306 0 50 CGAA endogenous,in-man c1ccc(C(c2ccccc2)N2C[C@H]3CNC[C@@H](C3)C2)cc1 1857795690 VVBBGNLXSBTMII-IAGOWNOFSA-N 292.426 3.317 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 135709 ZSMKPYXVUIWTCT-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA O=C(c1ccc(Cl)cc1)c1nc2c(n1O)CCCCC2 210502 HVHLJYGYVWYFHA-UHFFFAOYSA-N 290.750 3.274 0 50 CGAA COC(=O)c1ccccc1OC(=O)Nc1ccc(F)cc1 399806 IDDMTRAADJLYHL-UHFFFAOYSA-N 289.262 3.223 0 50 CGAA Cc1c(Cl)ccc(S(=O)(=O)N2CCCC2)c1Cl 802679 RPFZSGJMSVYCHU-UHFFFAOYSA-N 294.203 3.086 0 50 CGAA Cc1cc(C)cc(OCCNC(=O)c2ccccc2C)c1 1770374 JJLYARDBVBZRBQ-UHFFFAOYSA-N 283.371 3.421 0 50 CGAA COC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl 2141195 XSPTYRKFDSFESZ-QMMMGPOBSA-N 297.569 3.151 0 50 CGAA COc1ccc(-n2nc(-c3ccccc3)cc2N)cc1 2532557 JBFQWKFLFKHZRD-UHFFFAOYSA-N 265.316 3.130 0 50 CGAA Cc1ccc2ncc(-c3cnc4cnccn34)cc2c1 2356169433 BOTUTLBRZWRWCJ-UHFFFAOYSA-N 260.300 3.253 0 50 CGAA O=C(CN1CCCC1)Nc1c(Cl)cccc1Cl 3347218 HUOYPRBYSLOONM-UHFFFAOYSA-N 273.163 3.028 0 50 CGAA Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccs1 4163576 SDRTXISWLXORQK-UHFFFAOYSA-N 298.367 3.037 0 50 CGAA Cc1ccsc1CNCc1ccc(C(=O)O)cc1 4488629 IPVBUYUVDYGPAO-UHFFFAOYSA-N 261.346 3.045 0 50 CGAA O=C(Cc1ccc(F)cc1)NCc1cccc(Cl)c1 6377556 PILCOZHWNZMTFX-UHFFFAOYSA-N 277.726 3.338 0 50 CGAA Cc1ccc(CNC(=O)Cc2ccccc2C)cc1 7539165 NOKLPOCWCZYGBN-UHFFFAOYSA-N 253.345 3.162 0 50 CGAA O=C(Nc1cnn(Cc2ccccc2)c1)C1CCCCC1 28574160 LQUMKTQBFRTCBQ-UHFFFAOYSA-N 283.375 3.450 0 50 CGAA CCOc1cccc(NC(=O)Cc2ccc(OC)cc2)c1 9816494 KVVWBBATQXMDBW-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA CCCCc1c(-c2ccccc2)ncn1CCCO 65397595 LVJHVXGYHNJCEM-UHFFFAOYSA-N 258.365 3.275 0 50 CGAA CN(C(=O)[C@@H]1OCCc2ccccc21)c1ccc(F)cc1 137704584 CDGFTSMBBXAOAQ-MRXNPFEDSA-N 285.318 3.103 0 50 CGAA CCSc1ccccc1NC(=O)[C@H](CC)OC 65735790 ATGNQRQHJILILR-NSHDSACASA-N 253.367 3.162 0 50 CGAA CSc1ccc2cc(CN(C)C(C)C)c(=O)[nH]c2c1 67869298 TXXVUAQUQIIVLN-UHFFFAOYSA-N 276.405 3.090 0 50 CGAA COC1(C)CN(C(c2ccccc2)c2ccccc2)C1 34497477 JOZOHWCUJSNUHC-UHFFFAOYSA-N 267.372 3.497 0 50 CGAA c1cncc([C@H]2CCCN2c2nnc(C3CC3)s2)c1 432114539 CRMKTRQMEOUOHN-GFCCVEGCSA-N 272.377 3.152 0 50 CGAA CC[C@H](C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1 2764446 KMSQLXGJWJAEMJ-NSHDSACASA-N 291.782 3.113 0 50 CGAA OC[C@@H](Nc1nccc(C2CCCC2)n1)c1ccccc1 71415642 XRGAQTHJXHUEAQ-MRXNPFEDSA-N 283.375 3.280 0 50 CGAA Cc1cc(C(=O)NCCCOC2CCCC2)sc1C 128269276 PGWPQNNJMKNERJ-UHFFFAOYSA-N 281.421 3.444 0 50 CGAA CC[C@@H]1CCN1C(=O)NCc1cc(-c2ccccc2)on1 291793170 IXXHIMDEVDIZCB-CQSZACIVSA-N 285.347 3.036 0 50 CGAA Cc1ccnc([C@@H](NC(=O)c2cnc(C)c(C)c2)C2CC2)c1 97757858 DLPGTMHLKIBVSU-KRWDZBQOSA-N 295.386 3.283 0 50 CGAA CCC(=O)c1cccc(F)c1I 95630906 PRHHUUFMESAEAG-UHFFFAOYSA-N 278.064 3.023 0 50 CGAA CCOc1c(Cl)cc(CNCCN(C)C)cc1Cl 95194423 JJUKLCICPHQGKK-UHFFFAOYSA-N 291.222 3.043 0 50 CGAA COC(=O)c1cc(-c2ccc(C=O)cc2)ccc1F 95495659 PULSTZYYRGUBOM-UHFFFAOYSA-N 258.248 3.092 0 50 CGAA CCCc1nnc(NCc2ccc(Cl)s2)o1 95360364 LIMHLGGAYALQOH-UHFFFAOYSA-N 257.746 3.349 0 50 CGAA CN(CCn1ccc2ccccc21)Cc1nccn1C1CC1 244795617 RKANVIAQRGRRNW-UHFFFAOYSA-N 294.402 3.305 0 50 CGAA c1cc(-n2ncnc2[C@H]2CC23CCCCC3)ccn1 670456154 REGXSRHXAHOBTC-CYBMUJFWSA-N 254.337 3.100 0 50 CGAA CCN(C(=O)Nc1ccccn1)[C@@H](C)[C@H](O)c1ccccc1 585140048 LEMNAHVZKAFEOF-BBRMVZONSA-N 299.374 3.058 0 50 CGAA Cc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)cc2)o1 1074548636 OYCAUFVZUKHQCB-ZMSDIMECSA-N 297.354 3.162 0 50 CGAA C[C@@H]1OCC[C@@H]1Sc1ncnc2c(F)cccc12 170610862 GVSRXBZSYYOQFE-KWQFWETISA-N 264.325 3.038 0 50 CGAA Cc1nn2c(nc1=O)-c1ccccc1NC21CCCCCC1 170614806 AJBYFFWCOPOVGC-UHFFFAOYSA-N 296.374 3.046 0 50 CGAA N=C(O)[C@H]1C[C@]12CCc1cc(Br)ccc12 328587909 INCKHEGXORNQOM-PWSUYJOCSA-N 266.138 3.188 0 50 CGAA O=C(O)CCc1ccc(C(F)(F)F)cc1Br 149998784 VLXQANRLIUVBKP-UHFFFAOYSA-N 297.070 3.485 0 50 CGAA COc1ccc(Oc2ccc3cccnc3c2)cn1 1800410331 PPNDKWPSWHWGDC-UHFFFAOYSA-N 252.273 3.431 0 50 CGAA Cc1ccc(C(C)C)cc1OCCCN1CCOCC1 20118209 TVHNWDDRKFCCEX-UHFFFAOYSA-N 277.408 3.220 0 50 CGAA CCOC(=O)c1cc2c(Br)cccc2[nH]1 35364685 KNPDUPLMXYEJAU-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA in-vitro Cc1ccc(O[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 16605498 IDSXSDKKHIFZOV-SOUVJXGZSA-N 275.392 3.267 0 50 CGAA COC(=O)c1ccc(-c2cccc(NC(C)=O)c2)cc1 16947122 LNTLITKYZUNHBV-UHFFFAOYSA-N 269.300 3.099 0 50 CGAA S=c1sc2ccccc2n1CN1CCCC1 19800677 FNZZPCAWPOFRFB-UHFFFAOYSA-N 250.392 3.486 0 50 CGAA COc1cc(F)ccc1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875251309 XBFHSPORWDPQHB-ZDUSSCGKSA-N 285.318 3.105 0 50 CGAA Cc1ccc(I)cc1Cl 167270 PJYASWQMTNNSSL-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro O=C(c1ccccc1)[C@H]1C[C@@H]1C(=O)c1ccccc1 389724 GORKAYCJASPOSC-GJZGRUSLSA-N 250.297 3.388 0 50 CGAA COCCNc1ccccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 225386199 VFIOVXPDWGBMKR-MELADBBJSA-N 288.391 3.120 0 50 CGAA Cc1csc2ncnc(N3CCC[C@H]3c3cc[nH]n3)c12 665715274 VLSJKHTYGHRBSL-NSHDSACASA-N 285.376 3.064 0 50 CGAA O=C(c1cncc(O)c1)N(C1CC1)[C@H]1CCc2ccccc21 670778118 MHNURTDGTNTXST-KRWDZBQOSA-N 294.354 3.079 0 50 CGAA COc1cccc(CC2CCN(C(=O)c3ccc[nH]3)CC2)c1 363729296 ZOQCZJZIDMKADN-UHFFFAOYSA-N 298.386 3.118 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccncc2)o1 265213459 FDWUTOBPAYKODF-ZDUSSCGKSA-N 271.320 3.352 0 50 CGAA c1ccc(-c2cccc3nonc23)c(OC[C@@H]2CCOC2)c1 904756689 AYSHIAHPSHDNHG-GFCCVEGCSA-N 296.326 3.305 0 50 CGAA C[C@H](O)[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1 225462306 TVDXQBIWMQYHGR-QWRGUYRKSA-N 271.763 3.072 0 50 CGAA Nc1cc(CSc2ccc3c(c2)OCCCO3)ccn1 124532805 BMSBGPWPWJNFTG-UHFFFAOYSA-N 288.372 3.117 0 50 CGAA CCN1CCC[C@H](Nc2ccc3ccccc3n2)C1 40503235 VBDYYMSVIFJGDQ-AWEZNQCLSA-N 255.365 3.131 0 50 CGAA COc1cccc(N2CCN(Cc3ccsc3)CC2)c1 61707505 UBONHTOGHWGNGM-UHFFFAOYSA-N 288.416 3.079 0 50 CGAA CCC[C@@]1(CC)NC(=S)N(c2cccc(C)c2C)N1 194853 ZMUXAWQIBHCROT-HNNXBMFYSA-N 277.437 3.409 0 50 CGAA Cc1ccccc1[C@@H](C)NC1=NC[C@H]2CC[C@H](C)CN12 2325864633 UOBJFKDTGJRHFG-NWANDNLSSA-N 271.408 3.116 0 50 CGAA O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(F)cc1 102381 DFVHRDLVQACADE-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA CSc1nc2c(c(=O)n1C)C(C)(C)Cc1ccccc1-2 380926 MQKSCMBPWYVKPH-UHFFFAOYSA-N 286.400 3.003 0 50 CGAA O=C(NC1CCCC1)c1ccc(COCC(F)(F)F)o1 468204 BCJGSPFXCDUION-UHFFFAOYSA-N 291.269 3.031 0 50 CGAA O=C(NCc1ccccn1)Nc1ccccc1C(F)(F)F 611637 KREIUPUCDXOLPI-UHFFFAOYSA-N 295.264 3.422 0 50 CGAA Cc1ccc(CNC(=O)COc2ccccc2Cl)cc1 620737 IAVGFBVOKHPBTH-UHFFFAOYSA-N 289.762 3.344 0 50 CGAA COc1ccc(C(=O)NCCCc2ccccc2)cc1OC 2824332 YVKPXJDWRZGPHL-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA COc1ccccc1OCCOc1ccc(C)cc1C=O 2873152 YJYSGQVOFLWTAI-UHFFFAOYSA-N 286.327 3.274 0 50 CGAA COc1ccc(C(=O)N2CC=Cc3ccccc32)cc1 3626003 BDVRKCMKQNMZQR-UHFFFAOYSA-N 265.312 3.369 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cc1 4740585 FGOVNNSRPVSCAY-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA O=C(/C=C/c1ccc(F)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 105230883 GIHBJXYOYNWKSY-DZHMOHBCSA-N 259.324 3.144 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)Cc1ccc(F)cc1 9196837 WELCEBNCYZYYHE-LBPRGKRZSA-N 269.319 3.346 0 50 CGAA CC[C@@H](C)NC(=O)c1ccc(C)c(Br)c1 10120472 TTYNPPOSHZWNDF-SECBINFHSA-N 270.170 3.286 0 50 CGAA FC(F)(F)C(F)(F)c1cc(Br)ccn1 306145687 NQQDAWZZXIVECT-UHFFFAOYSA-N 276.002 3.498 0 50 CGAA CC(=O)c1cc(-c2nc3ccccc3n2C)oc1C 22107952 LZKODJVTPUOQPC-UHFFFAOYSA-N 254.289 3.344 0 50 CGAA COc1ccccc1CNc1nc2ccccc2[nH]1 26440221 NPYQQOPAVDIMEH-UHFFFAOYSA-N 253.305 3.184 0 50 CGAA COC1(CC(=O)Nc2cnn(CCC(C)C)c2C)CCC1 252497140 PZWIALUPLNTXMZ-UHFFFAOYSA-N 293.411 3.135 0 50 CGAA COc1ccc(NC(=O)N2CCCC[C@@H]2C)cc1OC 1386651 ZQDZMLGPNCTUOE-NSHDSACASA-N 278.352 3.110 0 50 CGAA CC[C@H](O)c1c(-c2ccccc2)nn(C)c1Cl 1392059 URMFEDCVPQQNFI-JTQLQIEISA-N 250.729 3.184 0 50 CGAA Cc1nc(NC(=O)c2noc3c2C[C@@H](C)CC3)sc1C 2803454 HOBXVMGQDWSUGJ-ZETCQYMHSA-N 291.376 3.125 0 50 CGAA O=C(O)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 4060993 CMTXNTDFVMNRKW-UHFFFAOYSA-N 266.300 3.221 0 50 CGAA Cc1nc(Nc2ccc3[nH]ccc3c2)c2cc[nH]c2n1 433765217 GZCSBMZGAGXQMY-UHFFFAOYSA-N 263.304 3.491 0 50 CGAA CCc1cc(NCCCC[C@@H]2CCCO2)n2nccc2n1 72162607 XXENIXGOMPPEQQ-CQSZACIVSA-N 288.395 3.053 0 50 CGAA C[C@H](C1CCN(Cc2ccc3ccn(C)c3c2)CC1)N(C)C 77406860 GEABCADQSFRUQW-OAHLLOKOSA-N 299.462 3.340 0 50 CGAA Cn1c(N2CCC[C@H]2c2cccnc2)nc2c(F)cccc21 373949064 DRSCCEBYKURJKE-AWEZNQCLSA-N 296.349 3.449 0 50 CGAA Cc1cc(NC(=O)N2CC[C@@H](C(=O)O)C2)c2ccccc2c1 263091798 SNZNVXKGWJPZFE-CYBMUJFWSA-N 298.342 3.087 0 50 CGAA O=C([C@@H]1CCCCO1)N(Cc1ccc2[nH]ccc2c1)C1CC1 215460967 PUJSSMVFYVPKLF-KRWDZBQOSA-N 298.386 3.228 0 50 CGAA CCCCO[C@@H]1C[C@@H](OC(=O)C[C@H]2CCCO2)C1(C)C 239527664 ATRQQDRQIVZHGN-MGPQQGTHSA-N 284.396 3.083 0 50 CGAA CCOc1ccc(CN(C)Cc2cnn(C)c2)cc1Cl 216467098 CLEJFIWQICMRQG-UHFFFAOYSA-N 293.798 3.104 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@@H]1CCC[C@H](O)C1 132648075 XJNUNNUBYZJFOW-NEPJUHHUSA-N 296.798 3.321 0 50 CGAA CC(=O)c1ccc(OCc2ccccc2)c2nc(N)oc12 228903127 AQBBDVJDJFISJA-UHFFFAOYSA-N 282.299 3.192 0 50 CGAA C[C@@H](c1cccc(-c2cn(Cc3ccoc3)nn2)c1)N(C)C 92001421 ZIOXIVPWKQLDTC-ZDUSSCGKSA-N 296.374 3.209 0 50 CGAA Cc1cc(F)cc(NC(=O)N(C)C[C@H]2CCCCO2)c1 96148045 HEWFWVRURAWKSQ-CQSZACIVSA-N 280.343 3.167 0 50 CGAA C[C@H](OCc1ccncc1)c1nc(C(C)(C)C)no1 864091198 PHRQHWRPWUGPQU-JTQLQIEISA-N 261.325 3.040 0 50 CGAA Cc1ccc(OCCN(C)[C@@H](C)Cc2cnccn2)c(C)c1 252500541 SXLRWKGNMUVMKW-INIZCTEOSA-N 299.418 3.035 0 50 CGAA Cc1nn(C)c(NC(=O)NC2CCC2)c1-c1ccccc1 299757591 KTNYCAQHRREGGH-UHFFFAOYSA-N 284.363 3.070 0 50 CGAA Cc1cc(F)ccc1-c1nc(C2CC2)nn1CC(C)(C)O 826570802 BXVIDKCGUIFOGX-UHFFFAOYSA-N 289.354 3.041 0 50 CGAA Fc1cccc2c1CCC[C@@H]2NCCc1cccnc1 866230497 VZXGEIKIFSHKCP-KRWDZBQOSA-N 270.351 3.430 0 50 CGAA CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1 165681740 ZAMAYCFMYYCODI-UHFFFAOYSA-N 282.347 3.208 0 50 CGAA CC(C)(O)[C@H]1CCN(Cc2[nH]c3ccccc3c2Cl)C1 670447794 PQMQXUYCZIZANL-NSHDSACASA-N 292.810 3.414 0 50 CGAA CC(C)(C)c1nc(-c2nc(O)c3c(F)cccc3n2)co1 1875279322 QTNWAPPUIVRJJA-UHFFFAOYSA-N 287.294 3.427 0 50 CGAA Cc1ccc2nc(NC3CCOCC3)c3ncc(C)n3c2c1 1875380727 XQOCXTGMFIANKU-UHFFFAOYSA-N 296.374 3.090 0 50 CGAA Cc1cccnc1CNC(=O)NC[C@@H]1CCC=CCCC1 892830466 DOSRMHNMPSBBPI-OAHLLOKOSA-N 287.407 3.326 0 50 CGAA Oc1cc(/C=C/c2cnn(C3CCC3)c2)nc(C2CC2)n1 899373840 KGHRINPIVJRDOG-QPJJXVBHSA-N 282.347 3.152 0 50 CGAA CC(C)OC1CCN(C(=O)OCc2ccccc2)CC1 74827403 ZJLVUKSHPIGEBD-UHFFFAOYSA-N 277.364 3.213 0 50 CGAA in-vitro COc1ccccc1C(F)(F)c1nc(C2CCC2)no1 664754730 RTEBUTRKDHLXEE-UHFFFAOYSA-N 280.274 3.486 0 50 CGAA Cc1cc(N2CC[C@@H](CN(C)C)C2)nc2ccc(F)cc12 1506395800 HJQFURXFGWMREF-ZDUSSCGKSA-N 287.382 3.070 0 50 CGAA C/C=C(\C)CN1CCN(c2cc(C)ccc2C)CC1 278658 CAHYBXRVISPHFZ-LHHJGKSTSA-N 258.409 3.392 0 50 CGAA COCCCN1CC[C@@H](CNc2ccc3ccccc3n2)C1 1529168627 IQHQVQJTUGDVIU-HNNXBMFYSA-N 299.418 3.005 0 50 CGAA Cc1nn(Cc2ccccc2)c(C)c1-c1ccnnc1 1875245910 DKIIBBGIJPVGGR-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA CCN(CC)CCSc1nc2cc(OC)ccc2[nH]1 5686322 OVTHPZURJMQKBI-UHFFFAOYSA-N 279.409 3.005 0 50 CGAA CC(=O)Nc1ccc(OCCc2ccccc2)cc1 12137166 URYYGWXOCMWLAV-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA O=C(c1ccc(NC(=O)C2CC2)cc1)c1cccs1 12374955 QRRGUVRCDJJGTJ-UHFFFAOYSA-N 271.341 3.328 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@H]1O 13468173 RUYRAUWKVSWJFK-RNJTYBCJSA-N 267.372 3.459 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2ncccc2C)c(C)c1 13744510 FESKGDUKTHEHCY-AWEZNQCLSA-N 284.359 3.413 0 50 CGAA Cc1ccc(COC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1 16577784 PAWQSMOBOGCYPF-SOLBZPMBSA-N 291.435 3.135 0 50 CGAA O=C(OC[C@H]1CCCO1)c1cccc(C(F)(F)F)c1 16671462 FKFFDFGGUQNJPK-LLVKDONJSA-N 274.238 3.041 0 50 CGAA CC(C)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2 18172930 ZOFHBKKGKAZUIP-UHFFFAOYSA-N 292.795 3.413 0 50 CGAA OCCn1ccc(-c2cccc(-c3cccc(F)c3)c2)n1 19143502 WUKSSNKGJRTPPE-UHFFFAOYSA-N 282.318 3.349 0 50 CGAA COc1ccc(/C=C2/SC(=S)N=C2O)cc1 2536867 ORGCJYCWFZQEFX-RMKNXTFCSA-N 251.332 3.024 0 50 CGAA COC(=O)c1ccc(OCC(=O)c2ccc(C)c(C)c2)cc1 475711 QRRHFIINLITWRK-UHFFFAOYSA-N 298.338 3.352 0 50 CGAA O=C(O)[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1 6096517 SAOHCSVJQIAGDD-HNNXBMFYSA-N 289.762 3.126 0 50 CGAA Cc1csc(CN(C)Cc2ccc(CN(C)C)cc2)n1 408513750 BSEUSAVEWCGACS-UHFFFAOYSA-N 289.448 3.145 0 50 CGAA NCc1cccnc1-c1ccc(F)c(C(F)(F)F)c1 426526765 CHZAXDBNRZDZII-UHFFFAOYSA-N 270.229 3.365 0 50 CGAA Cc1ncccc1CN1CCC[C@H]1c1cccnc1 336590120 CZVVQNHGKGSXQB-INIZCTEOSA-N 253.349 3.122 0 50 CGAA Cc1cc(C)nc(SCc2nc(-c3ccccc3)no2)n1 92398 GFGKITDROSADSZ-UHFFFAOYSA-N 298.371 3.436 0 50 CGAA CCn1c([C@H](O)c2ccccc2OC)nc2ccccc21 79109 FJWZIUOFMBGGPP-MRXNPFEDSA-N 282.343 3.147 0 50 CGAA CC1(C)CN(Cc2ccc3occc3c2)C[C@H]1CC(=O)O 2325787911 BJUCWTHVCFSLAI-CQSZACIVSA-N 287.359 3.366 0 50 CGAA O=c1sc2ccccc2n1COc1ccccc1 41218 IRGYDGKLOPGGBS-UHFFFAOYSA-N 257.314 3.100 0 50 CGAA COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2 225364 SICXNSMPZHCBKB-UHFFFAOYSA-N 283.327 3.173 0 50 CGAA CC[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)=[N+]1[O-] 305535 YHUXXGFYUWQWHG-AWEZNQCLSA-N 282.771 3.249 0 50 CGAA CC[C@@]1(C)C[C@](CC(=O)O)(c2ccc(OC)cc2)CCO1 367112 HLGMPFVKTVGBFG-IRXDYDNUSA-N 292.375 3.387 0 50 CGAA biogenic,in-vitro COc1ccc(NC(=O)NCCc2ccccc2)cc1 395456 ZGUBDKSQWSDJNJ-UHFFFAOYSA-N 270.332 3.059 0 50 CGAA COc1ccccc1NC(=O)Nc1ccc(C(=O)O)cc1 397450 ZICOGKQKBIDVMQ-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA Cc1cccc(NC(=O)COc2ccccc2Cl)n1 455447 PTIRMUMKVXZPBY-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA Cc1ccccc1OC[C@@H](O)CN(CC(C)C)CC(C)C 2991940 BLSUZSBLONFRQS-KRWDZBQOSA-N 293.451 3.349 0 50 CGAA COc1cc2c(cc1OC)C1(CCCC1)CN=C2C 4025612 ZIRDBDORTHREIV-UHFFFAOYSA-N 259.349 3.338 0 50 CGAA biogenic Cc1ccc(Cl)cc1NC(=O)CN1CCCCCC1 4988274 KWIUJYAGEIAGRS-UHFFFAOYSA-N 280.799 3.463 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2cccc(C)c2)c1 6700254 GIPQTIIEURCIOZ-CQSZACIVSA-N 283.371 3.424 0 50 CGAA CC(C)NCc1ccc(-c2ccc([C@@H](C)O)cc2)o1 10436293 HZNGDVJFACRRDI-GFCCVEGCSA-N 259.349 3.498 0 50 CGAA C[C@H]1CCc2c(-c3n[nH]c(=S)n3C)csc2C1 8298507 VBOIFDWYRLZSDB-ZETCQYMHSA-N 265.407 3.331 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)Cc2ccc3c(c2)CCO3)c1 55368858 IDOQHOFAEXJVPK-OAHLLOKOSA-N 296.414 3.388 0 50 CGAA O=C1CC(c2ccc(F)cc2)=Nc2ccccc2N1 109672695 GOMXTTRXBGULIA-UHFFFAOYSA-N 254.264 3.289 0 50 CGAA Cc1ccc(C(C)C)c(OCCCCN2CCNCC2)c1 20272439 NGPSAIVNGUIZQR-UHFFFAOYSA-N 290.451 3.183 0 50 CGAA CCN1CCCN([C@H]2CCCc3ccc(F)cc32)CC1 252532944 FMMRWUFINWJQEN-KRWDZBQOSA-N 276.399 3.231 0 50 CGAA CC(C)n1cc(NC(=O)C(C)(C)c2ccccc2)cn1 66412042 CAJPHIZHAMQLFR-UHFFFAOYSA-N 271.364 3.380 0 50 CGAA Cc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1 815080 ZTIKTYPYIBHYCX-UHFFFAOYSA-N 270.332 3.322 0 50 CGAA COc1ccc2[nH]cc(C3=CCC4(CC3)OCCO4)c2c1 3884041 QYGVLTKSAUBNID-UHFFFAOYSA-N 285.343 3.487 0 50 CGAA CC(=O)Nc1cccc(NC(=O)N2CCC[C@@H]2C2CC2)c1 363474511 NDJUVQNXIDYWFE-OAHLLOKOSA-N 287.363 3.051 0 50 CGAA Cc1cccc(OC2CCN(Cc3coc(C)n3)CC2)c1 72448099 UFCSOMGKQLJBDA-UHFFFAOYSA-N 286.375 3.335 0 50 CGAA C[C@H](CN)C(=O)N1CCC[C@H]1c1cccc2ccccc12 262302875 BABMCIBXBPIBSJ-DYVFJYSZSA-N 282.387 3.098 0 50 CGAA CCO[C@H](C)C(=O)Nc1sc(C)nc1CC(C)C 127796056 FNLHMVPWKQRILJ-SECBINFHSA-N 270.398 3.014 0 50 CGAA CCC(=O)O[C@@H](c1ccccc1)[C@H]1CCN(CC)C1 71772204 BCQAFTMYJILPBS-HOCLYGCPSA-N 261.365 3.023 0 50 CGAA COc1cccc([C@H]2C[C@H](NCc3ccncc3)C2)c1 449617079 TWZDATOBMDONHJ-WKILWMFISA-N 268.360 3.126 0 50 CGAA Cc1nc(NC[C@H](C)c2ccccc2)c2c(C)nn(C)c2n1 72426784 WNBXEUSMDBVCAG-NSHDSACASA-N 295.390 3.196 0 50 CGAA O=C(c1ncc(F)cc1F)N1CC[C@@H]1c1ccc(F)cc1 222876590 GQFDFJNERAEGDV-CYBMUJFWSA-N 292.260 3.086 0 50 CGAA Cc1cn2cc(C(=O)N[C@H](C)C3=CCCCC3)ccc2n1 82083872 QHCQFNFSARUCFB-CYBMUJFWSA-N 283.375 3.261 0 50 CGAA O=C(O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1 44917472 HWWYVSVKEVBRET-UHFFFAOYSA-N 287.706 3.015 0 50 CGAA Cc1c(F)c(C(=O)O)cc(Br)c1Cl 198457642 VAJOFRCFUWXQDO-UHFFFAOYSA-N 267.481 3.248 0 50 CGAA O=C1CCCCN1Cc1cccc(F)c1C(F)(F)F 95522170 CMUJTCXKQBQDJW-UHFFFAOYSA-N 275.245 3.357 0 50 CGAA Cn1c(-c2nc(C3CCC3)n[nH]2)cc2ccccc21 96166779 OSTTUQYNEGRSIA-UHFFFAOYSA-N 252.321 3.231 0 50 CGAA CCCN(C(=O)Nc1cnn(C(C)(C)C)c1)C1CC1 180945612 QCWHJRCATTVXLR-UHFFFAOYSA-N 264.373 3.044 0 50 CGAA C[C@@H]1CCc2onc(C(=O)N[C@@H]3CCCC[C@H]3C)c2C1 245239896 NAZZJSRJVBZECG-NQBHXWOUSA-N 276.380 3.108 0 50 CGAA C[C@H](CN1CCCCC1)c1n[nH]c(Cc2cccs2)n1 822182760 RHVRTIPEZXEMMT-GFCCVEGCSA-N 290.436 3.046 0 50 CGAA C[C@@H](NC(=O)c1cccc2c1OCCO2)C1=CCCCC1 820723366 KVOKNTNQMBCKAZ-GFCCVEGCSA-N 287.359 3.077 0 50 CGAA C[C@H](NC(=O)N1CC[C@@H]2C[C@H]2C1)c1ccc2ccn(C)c2c1 1875304596 OUIQYYQIPOKBOM-MAZHCROVSA-N 297.402 3.291 0 50 CGAA C[C@@H]1CN(C[C@@H]2CCc3ccccc32)CCN([C@H]2C[C@H]2C)C1 1875391838 JVBMEZPWPOTBIT-HBXLWWENSA-N 298.474 3.379 0 50 CGAA Cc1ccc2cc(CN[C@@]3(C)CC(C)(C)OC3=O)ccc2n1 952884286 XAVKUUHBEACDSA-SFHVURJKSA-N 298.386 3.117 0 50 CGAA CNc1cc(-c2ccn(C)n2)cc(C(F)(F)F)c1 1875283622 YETNMNWDELFKND-UHFFFAOYSA-N 255.243 3.148 0 50 CGAA CCn1nc(C)c(-c2ccc3nccnc3c2)c1C 1875272513 VVTZCENKVOAXCZ-UHFFFAOYSA-N 252.321 3.130 0 50 CGAA Cc1ccc([C@H](C)CCNCc2cccc(CO)c2)o1 952872325 OVJOVUXANDMJPH-CYBMUJFWSA-N 273.376 3.364 0 50 CGAA O=C(NCc1cccnc1)N1C[C@@H]2CC[C@H]1c1ccccc12 883036025 XODYTHWYHOKVIU-YOEHRIQHSA-N 293.370 3.226 0 50 CGAA Cc1ccnc(-c2csc(NCC(F)F)n2)c1 887283223 XWNWQIUCQYDNOO-UHFFFAOYSA-N 255.293 3.191 0 50 CGAA CCCCCCOc1ccc(CN(C)C[C@H](C)O)cc1 170595401 SJGWTLZIWUDPRC-HNNXBMFYSA-N 279.424 3.458 0 50 CGAA CCN1CCCN([C@@H]2CCCc3ccc(F)cc32)CC1 225505615 FMMRWUFINWJQEN-QGZVFWFLSA-N 276.399 3.231 0 50 CGAA Cc1ccc(C)c(OCCN2CCC(c3ccn[nH]3)CC2)c1 195506586 WVGWSPVCCVKUMS-UHFFFAOYSA-N 299.418 3.285 0 50 CGAA CNCc1nnc(N[C@H](C)c2ccc(C(C)C)cc2)o1 1772706180 IAUBNSCMRUHHHE-LLVKDONJSA-N 274.368 3.086 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N(C)Cc2ccccc2)c1 14399017 YHBDAQIJGYFDIR-HNNXBMFYSA-N 283.371 3.421 0 50 CGAA CCN(CC)C(=O)CCCN1CC[C@H](c2ccccc2)C1 5018084 AFEBAQPHUWZYEL-KRWDZBQOSA-N 288.435 3.125 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C)o2)c1 13328846 HZPBRZWUPYZRNH-LLVKDONJSA-N 289.331 3.096 0 50 CGAA O=C(NC1CCCCCCC1)c1ccc2c(c1)OCCO2 13582490 DRPOPLDYGULAOP-UHFFFAOYSA-N 289.375 3.301 0 50 CGAA CCOc1ccccc1/C=C1/SC(=S)N=C1O 2536886 MDPKQOLAHHBQSR-JXMROGBWSA-N 265.359 3.414 0 50 CGAA OCCCCCn1ccnc1-c1coc(-c2ccccc2)n1 1857683829 ZVYDCRWEVQQUGK-UHFFFAOYSA-N 297.358 3.368 0 50 CGAA C[C@@H]1CC[C@H](CCC(=O)N2CCC[C@@H]2c2cccn2C)O1 266569119 KYJJTCSSEIDQCK-IIAWOOMASA-N 290.407 3.036 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)Nc2cnsc2)cc1 1251999160 DRZADRRRFCKTHT-UHFFFAOYSA-N 296.417 3.241 0 50 CGAA CC(C)SCCN1CCO[C@H](c2ccccc2)C1 283444100 HAZULFIGPIGOHV-HNNXBMFYSA-N 265.422 3.202 0 50 CGAA CCOC(=O)[C@H]1CCCCN1Cc1c(F)cccc1Cl 55292118 ZBYLLHWTTWPVRV-CQSZACIVSA-N 299.773 3.397 0 50 CGAA CCn1ncc(-c2ccc(CC(C)C)cc2)c1C(=O)O 534644751 MCDUIVNZZAAYAW-UHFFFAOYSA-N 272.348 3.467 0 50 CGAA COc1ccc2c(=O)cc(C(F)(F)C(F)F)oc2c1 62126 GOFUQRGDVVUDOF-UHFFFAOYSA-N 276.185 3.159 0 50 CGAA C[C@@H](C(=O)c1ccc(Cl)cc1Cl)n1cncn1 175038 ZBJSYASLBGRVFE-ZETCQYMHSA-N 270.119 3.029 0 50 CGAA O=C(c1cc(F)c(F)cc1Cl)N1CCCCC1 185344 KYOJSDFILXWPDR-UHFFFAOYSA-N 259.683 3.244 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccc(C)cc1 252957 QHWGTMUCCXMUOF-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA Cc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1 386877 ZBEUEHHDCFZVKH-UHFFFAOYSA-N 295.386 3.349 0 50 CGAA CCc1cc(C(=O)Cc2ccccc2)c(O)cc1O 389053 TYEPLJPAMSQUDK-UHFFFAOYSA-N 256.301 3.086 0 50 CGAA biogenic Cc1ccc(C)c(NC(=O)Nc2ccc(CCO)cc2)c1 399412 WYUUWUHQQPOBKY-UHFFFAOYSA-N 284.359 3.482 0 50 CGAA COc1ccccc1OCC(=O)Nc1ccccc1Cl 510895 UNQVPNAYTKEBBN-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA C[C@@H]1CCc2nc(NC(=O)c3ccco3)sc2C1 619113 SOZLXNBXSKYFRJ-MRVPVSSYSA-N 262.334 3.113 0 50 CGAA Fc1ccc([C@@H]2C=C(c3ccccc3)N=C3NN=NN32)cc1 1741647 XQMFZSOVHJNQEK-HNNXBMFYSA-N 293.305 3.465 0 50 CGAA Cc1ccc(CNC(=O)c2c(N)sc3c2CCC3)cc1 2558500 YIDYBLOXRURHCJ-UHFFFAOYSA-N 286.400 3.057 0 50 CGAA COC[C@H](C)NC(=O)CC(c1ccccc1)c1ccccc1 4599907 DFCLXBPLMYBRPO-HNNXBMFYSA-N 297.398 3.360 0 50 CGAA Clc1cccc(Cl)c1CNC[C@H]1CCCO1 4657483 IMGUKPKPMOGTLQ-SECBINFHSA-N 260.164 3.262 0 50 CGAA CC[C@H](C)Oc1cccc(C(=O)NCc2ccco2)c1 10473660 OIOUBGWJVMJCKH-LBPRGKRZSA-N 273.332 3.387 0 50 CGAA CC[C@@H](C)NCCOCCOc1cc(C)ccc1Cl 2825077 BRJMRSLWRMYLQG-CYBMUJFWSA-N 285.815 3.432 0 50 CGAA CCc1cc(C(=O)Nc2ccc(Br)cc2)no1 20191974 PGONKYPQICUTEG-UHFFFAOYSA-N 295.136 3.252 0 50 CGAA Cc1ccc([C@@H](C)CCN2CCN(c3ccccn3)CC2)o1 22077667 RGTXTIJKPALSJZ-HNNXBMFYSA-N 299.418 3.299 0 50 CGAA CC(C)CCC[C@@H]1CN(C2CCSCC2)CCO1 65410301 APRZYERFFWMADF-OAHLLOKOSA-N 271.470 3.409 0 50 CGAA c1ccc2c(c1)CCC[C@@]21C[C@H]1CNCc1cc[nH]c1 366115799 UNJUCVMHKSBPPP-WMZOPIPTSA-N 266.388 3.399 0 50 CGAA O=C(N[C@H]1CCCc2c[nH]nc21)c1ccc2c(c1)CCC=C2 329175399 MAQYZMFHVKUDPJ-INIZCTEOSA-N 293.370 3.177 0 50 CGAA c1ccc(N[C@H]2CCCN(CCc3ccncc3)C2)cc1 154894249 WVIIHAQZPVDNQK-SFHVURJKSA-N 281.403 3.201 0 50 CGAA Cc1ccnc(NC[C@H]2CCN(Cc3cccnc3C)C2)c1 378349618 KSQLFFMYBWDQAG-MRXNPFEDSA-N 296.418 3.027 0 50 CGAA Cc1cc(NC(=O)N2CC3(CCCC3)C2)cnc1Cl 376232814 QADRZRVVWCMWBE-UHFFFAOYSA-N 279.771 3.451 0 50 CGAA C[C@H]1C[C@H](c2ccccc2F)N(CCCC(=O)O)C1 174042830 LABDXPOBTVEEGI-SMDDNHRTSA-N 265.328 3.073 0 50 CGAA C[C@@H](NC(=O)c1scnc1C(C)(C)C)c1cccnc1 176435367 BYOIYIWKFFQHMP-SNVBAGLBSA-N 289.404 3.327 0 50 CGAA CC[C@H](NC(=O)c1cccc2cc(C)oc12)C1CC(O)C1 222720542 VDNSIXMFGRMLQW-PIMMBPRGSA-N 287.359 3.021 0 50 CGAA CC(=O)Nc1cc(-c2ccc(C(=O)O)o2)ccc1Cl 226351674 UMZRYVCYCNKVGR-UHFFFAOYSA-N 279.679 3.257 0 50 CGAA Cc1nc(C)c(C)c(NCc2cc(CC(C)C)on2)n1 91706913 UUCIVCLCARDGSO-UHFFFAOYSA-N 274.368 3.200 0 50 CGAA CCCn1c(C)nc2cc(C(=O)O)cc(Br)c21 95496114 SMQSAXPZTOZSAW-UHFFFAOYSA-N 297.152 3.215 0 50 CGAA O=C(NC[C@H]1CCC[C@H]1c1ccccc1)Nc1ccncn1 297017631 VZVBMUPNKTWFHW-CABCVRRESA-N 296.374 3.182 0 50 CGAA CCOC(=O)c1nnc(-c2ccccc2Cl)s1 259527225 DXPHZSWHEXMEGJ-UHFFFAOYSA-N 268.725 3.035 0 50 CGAA CCCN(Cc1cccc(Cl)c1)C(=O)NC[C@H](C)OC 534582462 JSYYTGPXYWVMRL-LBPRGKRZSA-N 298.814 3.297 0 50 CGAA C[C@H](NC(=O)N1CC(c2ccncc2)C1)C1=CCCCC1 534584182 PMGNRKVLCFNJTB-ZDUSSCGKSA-N 285.391 3.079 0 50 CGAA COc1cc(-c2cncc(C3(C(=O)O)CC3)c2)ccc1F 864611960 QLCJREIQRTXCFH-UHFFFAOYSA-N 287.290 3.013 0 50 CGAA CCCc1cc(CN(C)Cc2ccc3c(ccn3C)c2)n[nH]1 823005651 HUHAUQWMNXQDHW-UHFFFAOYSA-N 296.418 3.486 0 50 CGAA Clc1ccc2c(c1)CN([C@H]1CCSC1)CCO2 825569601 QMRHECXQCFEMMS-LBPRGKRZSA-N 269.797 3.040 0 50 CGAA C=CC(=O)N(Cc1noc2c1CCCC2)CC1CCCC1 1875382733 OCJYQPIETYYYCP-UHFFFAOYSA-N 288.391 3.258 0 50 CGAA C/C=C(\C)c1nc([C@@H]2CN(Cc3ccccc3)CCO2)no1 272626174 JRNPUYZBTDYITR-TVBJEHIUSA-N 299.374 3.066 0 50 CGAA Cc1nn2c(Cl)cc(Cl)nc2c1CC1CC1 1775955660 PWQWFRYCJNYIER-UHFFFAOYSA-N 256.136 3.297 0 50 CGAA CC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)O 169881260 BFQSFWARNNFLHT-UHFFFAOYSA-N 279.292 3.211 0 50 CGAA O=C(CO[C@H]1CCOC1)Oc1ccccc1-c1ccccc1 170652284 VZYVCDXQAVZMLD-HNNXBMFYSA-N 298.338 3.065 0 50 CGAA CN(C)c1nccc(CN[C@@H]2CCCCc3ccccc32)n1 584908516 WQUXEKUCIFPVHU-QGZVFWFLSA-N 296.418 3.100 0 50 CGAA C=CC(=O)N1CCc2sc(-c3csc(C)n3)cc2C1 791394372 YSHWQMUMNJSDHN-UHFFFAOYSA-N 290.413 3.251 0 50 CGAA COc1ccc(COc2cccc(C=O)c2)cc1OC 19479049 SPOIIFQKMQYCEB-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA Cc1cnn(C2CCCC2)c1NC(=O)c1cccnc1C 1529090838 JOIVQJBVYJQWNL-UHFFFAOYSA-N 284.363 3.262 0 50 CGAA Cc1ccc(/C=C/C(=O)N2CCc3ccccc32)o1 474559 BYPPFGHLKCGJBZ-CMDGGOBGSA-N 253.301 3.191 0 50 CGAA C[C@@H](CN(C)Cc1ccsc1C(=O)O)c1nccs1 581829744 IUSJYSYUPKUENJ-VIFPVBQESA-N 296.417 3.138 0 50 CGAA CCCCc1ncc(Cc2ccc3c(c2)OCO3)[nH]1 1772708148 COTHSDPHITZVGE-UHFFFAOYSA-N 258.321 3.072 0 50 CGAA CCN(C(=O)c1cccc(NC(C)=O)c1)c1ccccc1 13618636 LAWNQINMXCQNDM-UHFFFAOYSA-N 282.343 3.312 0 50 CGAA CCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 13631414 RIZHWEXECYTSGI-UHFFFAOYSA-N 283.331 3.080 0 50 CGAA Cc1cc(C(=O)Nc2ccccc2F)c2c(C)noc2n1 14180413 LVQOAIVTUBDNBQ-UHFFFAOYSA-N 285.278 3.231 0 50 CGAA Cc1cccc(-c2nccn2[C@@H]2C[C@@H]3CC[C@H]2O3)c1 1857712653 KTBQHQAWLZOIEC-RRFJBIMHSA-N 254.333 3.351 0 50 CGAA COc1ccccc1CNCc1c[nH]c2ccccc12 2573307 VMSZEVXBSPOKIL-UHFFFAOYSA-N 266.344 3.466 0 50 CGAA in-vitro CCOC[C@H]1CCN(c2ncnc3sc(CC)cc23)C1 301488255 JFALJMMLDKLHKN-NSHDSACASA-N 291.420 3.117 0 50 CGAA COC(=O)CC[C@H]1CCc2cc(Br)ccc2O1 585164250 ZXYWUURQUYQCIZ-LLVKDONJSA-N 299.164 3.096 0 50 CGAA CC[C@@]1(CO)CCCN(c2cc(C)nc(C3CCC3)n2)C1 929084574 CFIWQYGAHMHAJU-QGZVFWFLSA-N 289.423 3.041 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccccc2F)c(C)c1 4739697 PXOZDBRLLAXMQL-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA CCCC(=O)N(C)c1ccc(Br)cc1 167290595 AOXBMPHAPWMYIA-UHFFFAOYSA-N 256.143 3.212 0 50 CGAA Fc1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1 2210227 IMCYVBUVNGSOLN-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA c1ccc([C@@H]2CCc3nnc(-c4ccccn4)n3CC2)cc1 2100473589 IHCOCCIXYBAGGN-OAHLLOKOSA-N 290.370 3.460 0 50 CGAA COC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 330184 NBFMUJKEELNQMY-FOWTUZBSSA-N 268.312 3.409 0 50 CGAA COc1ccc(OCc2nc3ccccc3n2C)cc1 118477 RVZCJESKTCXZTC-UHFFFAOYSA-N 268.316 3.161 0 50 CGAA c1ccc2[nH]c(-c3cnc([C@H]4CCCCN4)nc3)cc2c1 2325770732 ACWXRHHBGLQEFY-OAHLLOKOSA-N 278.359 3.440 0 50 CGAA COc1ccc(OC(=O)C2(c3cccnc3)CCC2)cc1 2325790848 PUVJWIBOMGCCIP-UHFFFAOYSA-N 283.327 3.118 0 50 CGAA Cc1ccc(Cn2cnc3cc(Cl)ccc3c2=O)cc1 388856 HIJGKMLIDCAGSC-UHFFFAOYSA-N 284.746 3.407 0 50 CGAA Brc1ccc(-c2cnc3n2CCC3)cc1 392146 LQINVVSXJHIMDN-UHFFFAOYSA-N 263.138 3.259 0 50 CGAA COc1ccccc1CC(=O)N[C@@H](C)CCc1ccccc1 457576 AJYVTJAEMTVVBB-HNNXBMFYSA-N 297.398 3.375 0 50 CGAA CCc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 620162 HEJAZAQYWUWRDZ-UHFFFAOYSA-N 289.400 3.070 0 50 CGAA CCCOC(=O)Nc1cccc(C(=O)OCCC)c1 1771332 AZVRIGYCBMWNCC-UHFFFAOYSA-N 265.309 3.212 0 50 CGAA Cc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 2432839 SHWYCYZQBFJSCJ-UHFFFAOYSA-N 268.316 3.042 0 50 CGAA CCCC(=O)c1cc(F)c(N2CCN(CC)CC2)cc1C 4168695 VIHLYWZPENUXQM-UHFFFAOYSA-N 292.398 3.259 0 50 CGAA C[C@H](NC(=O)c1cccs1)c1nc(-c2ccccc2)no1 4998438 WDXLYBJDIRESOD-JTQLQIEISA-N 299.355 3.289 0 50 CGAA Cc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 7918646 DRDZJXBSXUZOKC-UHFFFAOYSA-N 294.354 3.374 0 50 CGAA O=C(O)c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1F 65354007 PSAXGLIYDQKPDK-UHFFFAOYSA-N 278.210 3.028 0 50 CGAA CC[C@H](C)N(Cc1cccnc1)C(=O)c1c(C)noc1C 55309911 BKXABQJJFKFWHV-NSHDSACASA-N 287.363 3.127 0 50 CGAA Cc1[nH]c([C@@H]2CC(=O)N(C(C)C)C2)nc1-c1ccccc1 23337215 ZXNZYGHRXXGVGO-CQSZACIVSA-N 283.375 3.109 0 50 CGAA CC(C)[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1ccccn1 252486541 LEIIREHYWVUGNE-BVUBDWEXSA-N 274.408 3.182 0 50 CGAA O=C(NCC(F)F)c1ccccc1NC1CCCCC1 253418640 WJSPSMHJJKQWEC-UHFFFAOYSA-N 282.334 3.426 0 50 CGAA Cc1cc(C)cc(-c2nc(-c3ccccn3)no2)c1 496716 IEXUPODQAWGYTG-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA CC[C@H]1C[C@H](C)CN1C(=O)/C=C/c1ccc(C(=O)O)cc1 328595544 XXVOZGXVAKCIAH-XXQHYGDVSA-N 287.359 3.045 0 50 CGAA COC(=O)[C@H](C/C=C(\C)CCC=C(C)C)C(C)=O 34607216 BSTPZJQNOMFGJU-BRADTZPFSA-N 252.354 3.447 0 50 CGAA CCC(C)(C)C(=O)N1CCCC[C@H](CCOC)C1 375123198 GJKGDISCBVRUGR-CYBMUJFWSA-N 255.402 3.088 0 50 CGAA C[C@@H](C(=O)N1CCCC[C@@H]1CCC(=O)O)c1cccs1 237451264 CGGDLLAOTAHCPL-VXGBXAGGSA-N 295.404 3.098 0 50 CGAA Cn1nc(-c2cccc3c2CCNC3)c2cc(F)ccc21 71661372 UOHTZLFLXADFQP-UHFFFAOYSA-N 281.334 3.025 0 50 CGAA CSC[C@H](C)N1CCC[C@H](C(=O)c2ccccc2)C1 42628399 CZDBRLYWNRXTNG-ZFWWWQNUSA-N 277.433 3.333 0 50 CGAA CSc1ccc(C(=O)N(C)CCC[C@H]2CCCO2)cc1 223247800 OEILKVRHYYFMKC-AWEZNQCLSA-N 293.432 3.440 0 50 CGAA CCCCc1nc(CN(C)CC2CCOCC2)c(Cl)[nH]1 193929461 YGDMAOLWXWEOMK-UHFFFAOYSA-N 299.846 3.264 0 50 CGAA O=Cc1c[nH]c(C(=O)N2CCCC[C@@H]2Cc2ccccc2)c1 293433337 OBFZLYCJWPACCF-MRXNPFEDSA-N 296.370 3.065 0 50 CGAA Cc1nc(CN2CCC[C@@H](c3ccccc3)C2)c[nH]1 97553372 QKWWQGQPBFUCCH-OAHLLOKOSA-N 255.365 3.098 0 50 CGAA CC1=CCN(C(=O)Nc2ccc(Cl)nc2C)CC1 97759279 PYXDHFVTQUINOU-UHFFFAOYSA-N 265.744 3.227 0 50 CGAA Clc1ccc2c(N[C@@H]3CCCOCC3)ncnc2c1 182710989 KAPYPRODWJDPKD-LLVKDONJSA-N 277.755 3.264 0 50 CGAA CC[C@@H]1CCCN(C(=O)Nc2ccncc2F)CC1 184204864 YOKMBARSCFYPHE-LLVKDONJSA-N 265.332 3.265 0 50 CGAA COc1ccc(Br)c(F)c1OC(C)C 261494260 SXVDFZCHFOWVLK-UHFFFAOYSA-N 263.106 3.384 0 50 CGAA CCN(CC)CC1(NC(=O)c2c(C)cccc2Cl)CC1 534655219 MYFMRLAZFWFXHN-UHFFFAOYSA-N 294.826 3.253 0 50 CGAA CC(C)(O)Cn1ncnc1[C@H](c1ccccc1)C1CCCC1 821528872 CEQOXVAWLXWGNE-MRXNPFEDSA-N 299.418 3.371 0 50 CGAA CC(C)(C)c1ccc(NC(=O)NC2(C(=O)O)CCC2)cc1 165017182 SCKGAYJRIUUGOD-UHFFFAOYSA-N 290.363 3.113 0 50 CGAA CC[C@@H]1C=CCN1C(=O)CCc1nc2ccc(C)c(C)c2[nH]1 952977057 IZTGVIDXBNCGBE-CQSZACIVSA-N 297.402 3.289 0 50 CGAA COCCCNC(=S)Nc1ccc(Cl)c(Cl)c1 2105507 ZDNKKGOCSPCWIU-UHFFFAOYSA-N 293.219 3.316 0 50 CGAA Cc1nc([C@@H]2CCCN2c2ncnc3ccsc23)[nH]c1C 895193142 LSVPOJQLMDFERD-LBPRGKRZSA-N 299.403 3.373 0 50 CGAA CSc1cc(O)ccc1NC(=O)c1occc1C 170612290 LOQQQAYIBOVEDV-UHFFFAOYSA-N 263.318 3.268 0 50 CGAA Cc1nn(C)c(C)c1C(=O)Nc1cccc(-n2cccc2)c1 171018371 BGWARWXFVBQIKW-UHFFFAOYSA-N 294.358 3.080 0 50 CGAA Cc1c([C@H](C)NC(=O)c2ccon2)oc2ccccc12 192077384 JWGLMCUCTQTCRG-JTQLQIEISA-N 270.288 3.220 0 50 CGAA c1ccc(CCCN2CC[C@H](n3cc(C4CC4)nn3)C2)cc1 585133682 QNVMBEHWXYFLMX-KRWDZBQOSA-N 296.418 3.035 0 50 CGAA CCCNc1nc(-c2nccn2C(C)C)cs1 656475877 YSMKVXTUBFHNOZ-UHFFFAOYSA-N 250.371 3.409 0 50 CGAA Fc1ccc(-c2nnn(Cc3ccc(Cl)cc3)n2)cc1 5042390 CQNSQUZCPUNJJX-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA CCCC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1 13329682 RBJUYQGDQZHAMK-UHFFFAOYSA-N 296.370 3.355 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2CC(=O)O[C@@H]2c2ccccc2)c1 15635914 BRJIIKGJIUTUNM-NVXWUHKLSA-N 295.338 3.238 0 50 CGAA COc1ccccc1NC(=O)CCc1ccc(F)cc1 18114129 OCFFPAQMFUSEJX-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA O=C(O)[C@@H](c1c[nH]c2ccc(F)cc12)C(F)(F)F 206379973 ZZKCUADKNFAZKF-SECBINFHSA-N 261.174 3.038 0 50 CGAA C[C@H](c1noc(-c2cccs2)n1)[C@@H]1CCCO1 903793647 ZTOFDFZTHZEBIS-IUCAKERBSA-N 250.323 3.081 0 50 CGAA O=C(NC1CCCCC1)c1cc(-c2cccs2)on1 2497868 FWDRXAVMCPEUSP-UHFFFAOYSA-N 276.361 3.466 0 50 CGAA c1ccc(OCCCNCCOc2ccccc2)cc1 13766768 IHBJWORPKYVGRO-UHFFFAOYSA-N 271.360 3.124 0 50 CGAA C[C@H](NC[C@@H]1CCCCC1(F)F)[C@H]1CCCOC1 328598106 KAYAUWIHXLFRAS-AVGNSLFASA-N 261.356 3.217 0 50 CGAA O=C(/C=C/c1ccccc1)NCCOc1ccccc1F 2824224 MDQGZWPQKPVGBR-ZHACJKMWSA-N 285.318 3.034 0 50 CGAA O=C(Nc1ccccc1F)c1cncc(Br)c1 121128 KTRLDGOGQYWWKI-UHFFFAOYSA-N 295.111 3.236 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1cccc(C)c1 238535 DXUCWLZOFPUIHG-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA O=C(COc1ccc2ccccc2c1)NC1CCCC1 441192 KCAXFYJWYDTZDS-UHFFFAOYSA-N 269.344 3.277 0 50 CGAA O=C(c1ccncc1)N1CCC(Cc2ccccc2)CC1 476969 GURDOPZZTHQUTC-UHFFFAOYSA-N 280.371 3.177 0 50 CGAA Cc1nc2ccc(NC(=O)c3ccco3)cc2s1 802001 OSGDREQHDAWRMM-UHFFFAOYSA-N 258.302 3.450 0 50 CGAA COCCNCCCOc1c(C)cccc1C(C)(C)C 3001746 NKVBIKKHFPFYOQ-UHFFFAOYSA-N 279.424 3.297 0 50 CGAA CCCCOc1ccccc1OCCNC[C@H]1CCCO1 4842245 AFGGOXOPTBREJL-OAHLLOKOSA-N 293.407 3.013 0 50 CGAA C[C@H](CNC[C@H]1CCCO1)COc1cccc(Cl)c1 4845422 CANACWMIUIUXRF-IUODEOHRSA-N 283.799 3.124 0 50 CGAA Cc1occc1-c1nnc2sc(Cc3ccccc3)nn12 4938950 LCEIEMMYJZWJFG-UHFFFAOYSA-N 296.355 3.345 0 50 CGAA Cc1cc(N(C)C)n2nc(C)c(-c3ccccc3)c2n1 6759507 HSGPTDYILXXHES-UHFFFAOYSA-N 266.348 3.079 0 50 CGAA Cc1nc2ccc(F)cc2c(O)c1CN1CCCCC1 8717116 KOMKJLRXARVVRG-UHFFFAOYSA-N 274.339 3.374 0 50 CGAA c1csc(CN(Cc2ccsc2)C[C@H]2CCCO2)n1 55309573 ZOGQTRSRXNDQMA-CYBMUJFWSA-N 294.445 3.386 0 50 CGAA Cc1cccc(CCN(C)C[C@@H](O)c2ccccc2)c1 20110095 GYOOEFAGIAORMX-GOSISDBHSA-N 269.388 3.203 0 50 CGAA CN(C)C[C@H](Cc1ccccc1)Oc1ccccc1 59709901 ILOQQMVMRLDBNX-KRWDZBQOSA-N 255.361 3.238 0 50 CGAA CC1=NN(C(=S)c2ccccc2)[C@@](C)(O)[C@@H]1CC(C)C 22033944 FGFVWDTZEHIUHX-ZBFHGGJFSA-N 290.432 3.424 0 50 CGAA C/C(=C\c1cc(Cl)ccc1O)CN1CCN(C)[C@H](C)C1 65404406 DWNBSYAAFBWWTM-YQCJOKCJSA-N 294.826 3.085 0 50 CGAA COc1cccc2cc(C(=O)Nc3ccccc3)c(=N)oc12 4747359 WPGOGVHGJRFBNE-UHFFFAOYSA-N 294.310 3.173 0 50 CGAA C[C@@H](NCc1ccncc1F)[C@@H](c1ccccc1)N(C)C 449251955 SWWDTVMCMMLUSP-DYVFJYSZSA-N 287.382 3.002 0 50 CGAA C[C@@]1(C(=O)Nc2cccc3ncccc23)CCCCO1 334513546 KDHSBJHYRQGOFH-INIZCTEOSA-N 270.332 3.133 0 50 CGAA NCCNCCCCOc1ccccc1-c1ccccc1 39411874 HFKWIDHLLXDVDI-UHFFFAOYSA-N 284.403 3.061 0 50 CGAA CC(C)(C)C1CN(C(=O)c2ccc(C(F)(F)F)cn2)C1 335095661 RZNBYOQFIBEWLD-UHFFFAOYSA-N 286.297 3.219 0 50 CGAA Cc1ccccc1NC(=O)N1CC[C@H](C2CCOCC2)C1 335315046 VUWAGGBIVNXVAU-HNNXBMFYSA-N 288.391 3.275 0 50 CGAA CC(C)n1cnc(C(=O)NCC2CCCCCC2)c1 452791050 JFDXLFRIOOBQHE-UHFFFAOYSA-N 263.385 3.164 0 50 CGAA CC(=O)c1ccc(O[C@@H]2CCCC[C@@H]2O)c(Cl)c1 132565661 OASORNJZGNXSNE-GXTWGEPZSA-N 268.740 3.225 0 50 CGAA Cc1ccc2[nH]c(CNC(=O)[C@@H](C)c3cccs3)nc2c1 174876473 MVVDLWVXSOFNDS-NSHDSACASA-N 299.399 3.353 0 50 CGAA C[C@H](CNC(=O)Nc1ccc(Cl)cc1)CN1CCCC1 47324893 DPBQJXPCYQKFTG-GFCCVEGCSA-N 295.814 3.193 0 50 CGAA Cc1cncc(/C=C/C(=O)N2CCCc3ccccc3C2)c1 178581902 RUMULVWECGZLOS-CMDGGOBGSA-N 292.382 3.378 0 50 CGAA CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc(COC)o1 96137200 TZXBIQQQNZYUNN-AWEZNQCLSA-N 288.347 3.044 0 50 CGAA Cc1ccc(CO[C@H](C)C(=O)N2CCc3ccccc32)cc1 623375970 ATOJHBRNHMKPRR-OAHLLOKOSA-N 295.382 3.489 0 50 CGAA CCn1ccc(CN(C)Cc2cnc3ccccc3c2)n1 244724099 MNOLKPVJTOCRSH-UHFFFAOYSA-N 280.375 3.083 0 50 CGAA CC(=O)N1CCC[C@@H]1c1nc(C2CCOCC2)c(C)s1 864367909 HUHVOMATLXBIIW-CYBMUJFWSA-N 294.420 3.029 0 50 CGAA COc1ccc(C(=O)O)nc1-c1c[nH]c2c(C)cccc12 534648279 PEOBZLRXDKTUJR-UHFFFAOYSA-N 282.299 3.245 0 50 CGAA O=C(O)c1c[nH]c2cc(Cl)c(Br)cc12 216016618 KTVYKJCVHUVDPT-UHFFFAOYSA-N 274.501 3.282 0 50 CGAA CC(C)c1nc2cc(C(=O)NCc3ccoc3)ccc2o1 95509320 BNHYLSKBGXSUFU-UHFFFAOYSA-N 284.315 3.474 0 50 CGAA Cc1ccc([C@@H](C)CCN(C)CC2(CO)CCC2)o1 670469364 RVUBWYTZBODADE-ZDUSSCGKSA-N 265.397 3.176 0 50 CGAA CCN(CC)C[C@@](C)(CC)OC(=O)c1ccccc1 670420325 XCJOMNJRWRLROV-MRXNPFEDSA-N 263.381 3.354 0 50 CGAA CN(Cc1noc(C2CCC2)n1)c1nc2ccccc2o1 670448107 UNORHNJFOCMHLJ-UHFFFAOYSA-N 284.319 3.115 0 50 CGAA c1cc(N2CCSCC2)ncc1[C@]12CCC[C@H]1C2 1875304234 DMYJDBMOCRQWKE-WFASDCNBSA-N 260.406 3.076 0 50 CGAA Cc1cccnc1CN(C)Cc1cnc(-c2ccco2)nc1 952865674 UZKZHFYOUGGWHN-UHFFFAOYSA-N 294.358 3.072 0 50 CGAA Clc1ccc2ccnc(I)c2c1 44790405 QZUCJZYCKDYKDZ-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA in-vitro COCC[C@@H](NC(=O)N1C[C@@H](C)C[C@@H](C)C1)c1ccco1 272820975 OQMDHQAQSRILEK-HZSPNIEDSA-N 294.395 3.045 0 50 CGAA CCN(CC)CCCN(C)Cc1ccc(OC)c(C)c1 170591390 GBFUMLIYPUJINQ-UHFFFAOYSA-N 278.440 3.167 0 50 CGAA Cc1cc(N[C@H]2CC[C@@H](C)C2)cc(N2CCN(C)CC2)c1 170608789 QWLSSTXXUSLTKE-ZBFHGGJFSA-N 287.451 3.347 0 50 CGAA Clc1ccc(C2(CN=c3[nH]cnc4c3CCC4)CC2)cc1 551819068 YYMUUDFSTWKACO-UHFFFAOYSA-N 299.805 3.184 0 50 CGAA Cc1nc([C@@H]2CCCN2C(=O)C[C@H](C)C(C)(C)C)no1 408101704 RQLXONYNJURWGF-JQWIXIFHSA-N 279.384 3.114 0 50 CGAA COc1cc(NC(=O)NCc2ccco2)ccc1Cl 193350287 HUXVIOZTTSTLGO-UHFFFAOYSA-N 280.711 3.263 0 50 CGAA CC(C)n1ccnc1-c1csc(C[C@@H]2CCCO2)n1 656476031 AFCBXWZAXZIFKO-NSHDSACASA-N 277.393 3.309 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2ccoc2)C[C@H](C2CC2)O1 1529189521 QAEIVBWACOZAPR-HUUCEWRRSA-N 277.364 3.089 0 50 CGAA C[C@]12C[C@H]1CN(C1CCN(c3ccccc3F)CC1)C2 1772812337 FYOJCYXXXFOAEV-SUMWQHHRSA-N 274.383 3.136 0 50 CGAA c1sc(-c2scc3c2OCCO3)c2c1OCCO2 5670273 XECCJSBEUDPALF-UHFFFAOYSA-N 282.342 3.019 0 50 CGAA Nc1c(Br)cc(Br)c(F)c1F 15444578 JHLSOTZGMCNHCK-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 15799276 GPHIXBZLYFTBBU-NXEZZACHSA-N 296.153 3.449 0 50 CGAA CCc1ccccc1NS(=O)(=O)Cc1ccc(F)cc1 16579810 JZJGRBJQABMEHP-UHFFFAOYSA-N 293.363 3.330 0 50 CGAA CC(=O)c1cccc(-c2ccccc2CN2CCOCC2)c1 19762194 ICWKMZAJHWHKET-UHFFFAOYSA-N 295.382 3.388 0 50 CGAA Cc1coc(-c2cc(NC(=O)[C@H]3CCCO3)ccc2C)n1 120674093 KWMRSRQXBKMRIV-CQSZACIVSA-N 286.331 3.076 0 50 CGAA Cc1c(F)cccc1NCc1noc(C2CCOCC2)n1 154067830 QLDFBIQQEDEOIG-UHFFFAOYSA-N 291.326 3.023 0 50 CGAA Cc1cc(C(=O)N[C@H]2CC[C@H](C)c3ccccc32)[nH]n1 162846179 LXZWUFKFNOZBQX-HZMBPMFUSA-N 269.348 3.087 0 50 CGAA CCOc1ccc(CNCC(F)(F)C(F)F)cc1OC 225398057 UGROXIDXWLKHSG-UHFFFAOYSA-N 295.276 3.084 0 50 CGAA Clc1nccc(CNc2cccnc2)c1Cl 309568783 LXWQCARDDCYHJH-UHFFFAOYSA-N 254.120 3.396 0 50 CGAA N=C(NCc1cccc2ccsc12)NCC1CCC1 849046390 DZBUIJOMPYCPRJ-UHFFFAOYSA-N 273.405 3.315 0 50 CGAA CCOc1ccc(C(=O)NCc2ccccc2OC)cc1 29956 JPIVBPMUQVQNIS-UHFFFAOYSA-N 285.343 3.024 0 50 CGAA biogenic C[C@@H]1CN(C(=O)c2cc(Cl)ccc2Cl)C[C@@H](C)O1 30117 YPAOVINVXCVORE-RKDXNWHRSA-N 288.174 3.243 0 50 CGAA O=C(Nc1ccc2ccccc2c1)[C@H]1CC=CC[C@H]1C(=O)O 50624 NNTGSYBESMEOAN-JKSUJKDBSA-N 295.338 3.445 0 50 CGAA Cc1cc(C)[n+]2nc(SCc3ccccc3)sc2n1 124266 WKGAQGVCCXFGOQ-UHFFFAOYSA-N 288.421 3.186 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(F)cc2F)cc1 135948 FQFXLVGFVVSKQO-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(C)=O)ccc12 451647 WBOTUCRACCCYTR-NSHDSACASA-N 274.316 3.020 0 50 CGAA N[C@@H](CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 518218 QTRWITHPFNVZEQ-NSHDSACASA-N 291.358 3.072 0 50 CGAA biogenic Cc1nc(=NCc2c(F)cccc2Cl)[nH]c(C)c1C 2356147133 JFLWEMXSLGTTSJ-UHFFFAOYSA-N 279.746 3.228 0 50 CGAA CCOc1ccccc1C(=O)Nc1nc(C)cs1 2780118 VOISUTPUBFXGKA-UHFFFAOYSA-N 262.334 3.103 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1 4842067 RPVREXQMBBIASA-UHFFFAOYSA-N 299.326 3.344 0 50 CGAA CC(C)Oc1ccccc1CN1CC[C@H](c2cnn(C)c2)C1 116318964 AXRLOFLYIGGTJM-HNNXBMFYSA-N 299.418 3.197 0 50 CGAA FC(F)(F)c1cn2cccc(Br)c2n1 116945767 POQRTGQZPUQNTA-UHFFFAOYSA-N 265.032 3.116 0 50 CGAA CCn1nc(C)c(CN2C[C@H]3CCC[C@@H](C3)C2)c1C 348711396 QUILHEZIQVWHJW-GJZGRUSLSA-N 261.413 3.142 0 50 CGAA CN[C@@H]1CCN(Cc2cccc(-c3ccccc3C)c2)C1 469838780 PRPRMVGCALWLOB-GOSISDBHSA-N 280.415 3.456 0 50 CGAA CCC(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 65396457 FYBDHMVRLUXAHO-CQSZACIVSA-N 263.356 3.407 0 50 CGAA CCCN(CCO)c1cc(C)c2ccc(Cl)cc2n1 23634469 BICWEEUFWKDRIQ-UHFFFAOYSA-N 278.783 3.405 0 50 CGAA C[C@H](CCn1cccn1)NC[C@H]1CCO[C@@H]1c1ccccc1 328635493 UWBQNFWDPHOOGM-KBAYOESNSA-N 299.418 3.029 0 50 CGAA COC(=O)c1sccc1NC(=O)c1ccccc1Cl 80416 JXYISYMVMSRBCG-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA C[C@@H]1Cc2cc(C(=O)NC3CCCCC3)ccc2O1 312997 BIVVYSWSPTYIQU-LLVKDONJSA-N 259.349 3.073 0 50 CGAA CCn1ncnc1CN1CCCC[C@H]1c1cccc(F)c1 215693785 WCCTURQBCPBQKF-HNNXBMFYSA-N 288.370 3.164 0 50 CGAA CCCCn1cc(CNc2nc(C)cc(C)n2)c(C)n1 253417915 UPGVECDHJNJLJB-UHFFFAOYSA-N 273.384 3.011 0 50 CGAA Cc1cc2cc[nH]c2cc1NC(=O)N1CCOC[C@@H]1C1CC1 333163481 IUOKQNRAHZBDOG-MRXNPFEDSA-N 299.374 3.119 0 50 CGAA O=C(NCC1CCCCCC1)c1noc2c1CCCC2 333101997 QDYLIKIUGFVYMA-UHFFFAOYSA-N 276.380 3.254 0 50 CGAA C[C@H](Cn1nc(-c2cccs2)oc1=O)c1ccccc1 125548366 HFAMVEFESPUJAA-LLVKDONJSA-N 286.356 3.369 0 50 CGAA CCOC(=O)c1cc2c(C)cc(Br)cc2[nH]1 260976713 VBAJACDRVUGYSN-UHFFFAOYSA-N 282.137 3.416 0 50 CGAA COc1ccc([C@@H]2CCCN2c2nnc(C)o2)cc1C 367333411 QZWVUMUNOHGENC-ZDUSSCGKSA-N 273.336 3.037 0 50 CGAA c1csc(-c2nccn2CCc2ccncc2)c1 129200583 ZZIMNTJWNQLTSS-UHFFFAOYSA-N 255.346 3.249 0 50 CGAA Oc1nc2ccccc2cc1CN1CCC[C@H]1c1ncc[nH]1 371429175 AOOWYHLHKYUFHR-HNNXBMFYSA-N 294.358 3.001 0 50 CGAA O=Cc1c(Br)ccc(C(F)(F)F)c1F 38410168 WEMMKWCCQNHYIO-UHFFFAOYSA-N 271.007 3.420 0 50 CGAA in-vitro CCNc1ncc(CN2CCC[C@H](c3ccccc3)C2)cn1 215641239 AZHYSHXNEZAGMR-KRWDZBQOSA-N 296.418 3.288 0 50 CGAA CC(=O)c1c(Br)[nH]c(-c2ccncc2)c1C 40449983 PXCNNHUZRVQVBB-UHFFFAOYSA-N 279.137 3.350 0 50 CGAA CNC(=O)CCN1CC2(CCCCC2)[C@@H]1c1ccccc1 459734236 FHPYBPHEIRHYFB-KRWDZBQOSA-N 286.419 3.130 0 50 CGAA CCc1nc(N2C[C@H](c3ccccc3)C(C)(C)C2)no1 426501944 XARCSJRXACJPMF-CYBMUJFWSA-N 271.364 3.262 0 50 CGAA COc1ccc(-c2ncc(C)c(N(C)C)n2)c2cccnc12 426380367 KOJCNWNHBYLTAN-UHFFFAOYSA-N 294.358 3.075 0 50 CGAA Cc1c(CN2CCC[C@H](N)C2)[nH]c2c(Cl)cccc12 426389284 RDOCXQAMVHDDBX-NSHDSACASA-N 277.799 3.053 0 50 CGAA COc1cccc2c1OC[C@H](Cc1cccc(C)n1)C2 95519412 QBSYHIBKVRCEOG-ZDUSSCGKSA-N 269.344 3.192 0 50 CGAA CCn1ccnc1C1CCN(C(=O)Nc2ccccc2)CC1 91255000 OISZNGACRPGJKS-UHFFFAOYSA-N 298.390 3.315 0 50 CGAA Cc1cccc(CN(C)Cc2nccn2C2CC2)c1C 244831478 UELQCEPXYJSRED-UHFFFAOYSA-N 269.392 3.467 0 50 CGAA Cc1csc(CN(C)[C@H](c2ccccn2)C2CC2)n1 252485215 GPDOMHWBLHMQGU-HNNXBMFYSA-N 273.405 3.430 0 50 CGAA CC(C)[C@H]1CN(C)CCN1C[C@H]1CCc2ccccc2C1 252448764 IWZFGNBWYGKXTE-QFBILLFUSA-N 286.463 3.064 0 50 CGAA C[C@@H](NC(=O)C1CC(F)(F)C1)c1ccc2ccn(C)c2c1 1875308617 ONHRSFPSPGYHJQ-SNVBAGLBSA-N 292.329 3.401 0 50 CGAA O=C1CCCN1CCCSCc1ccccc1F 1459314811 SDASVCZXTMBUFW-UHFFFAOYSA-N 267.369 3.071 0 50 CGAA Cc1cnn([C@H](C)C(=O)Nc2ccc3scnc3c2)c1 952963818 KWNCJQAGCWOIPQ-SNVBAGLBSA-N 286.360 3.001 0 50 CGAA CC(C)=C[C@@H]1[C@@H](C(=O)NCC2(O)CCCCCC2)C1(C)C 170633114 MSAZSGBOMSTQMC-CABCVRRESA-N 293.451 3.426 0 50 CGAA C[C@@H](Cc1ccccc1F)NCc1nnc(C2CC2)s1 414329396 QMAMYGPMDMUPDV-JTQLQIEISA-N 291.395 3.275 0 50 CGAA CCc1ccccc1COc1ccc2c(c1)CCNC2=O 561400721 XSVIKORMJVGZKQ-UHFFFAOYSA-N 281.355 3.114 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@]12CCCC[C@H]1C2 693233461 QVGMUELXTWZRIM-ZANVPECISA-N 250.729 3.254 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2CNC(=O)[C@@H]1CC1(C)C 583623735 GURZRTSKEYCKGP-QWRGUYRKSA-N 278.421 3.034 0 50 CGAA CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1 30678384 WUYSMOCOXBLFKK-UHFFFAOYSA-N 290.150 3.034 0 50 CGAA in-vitro Cc1ccc(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1C 5073867 XDHQBIZRSSEWNK-IXDOHACOSA-N 291.435 3.306 0 50 CGAA CNC(=O)C[C@@H](c1cccc(O)c1)c1ccccc1Cl 15074540 HNTBJHYYRUUDQT-AWEZNQCLSA-N 289.762 3.314 0 50 CGAA NCCCn1ccnc1-c1ccc(CC(F)(F)F)cc1 1857705142 UURXGYVIDKOJOL-UHFFFAOYSA-N 283.297 3.004 0 50 CGAA Cc1cccc(Cn2ccnc2-c2n[nH]c3ccccc23)n1 1875243043 MVTAIRRXYJTKGG-UHFFFAOYSA-N 289.342 3.178 0 50 CGAA Cc1nnc(S)n1-c1cc(Cl)ccc1Cl 6402004 GBEVLQBPZXZHHF-UHFFFAOYSA-N 260.149 3.171 0 50 CGAA c1ccc2c(NC[C@@H]3CCN(C4CC4)C3)ccnc2c1 41720756 GPLCQBIQPIYEGI-ZDUSSCGKSA-N 267.376 3.131 0 50 CGAA FC(F)(F)c1ccc(-c2cccc3c2CCNC3)nc1 71775699 NPAVFEDISAWTJC-UHFFFAOYSA-N 278.277 3.413 0 50 CGAA Cc1scc(CNCCC(=O)OC(C)(C)C)c1C 399791050 BXCWWRMATWTLPI-UHFFFAOYSA-N 269.410 3.186 0 50 CGAA C[C@@]1(O)N(Nc2ccc(F)cc2)C(=O)OC12CCCCC2 4779401 AWAMXYAEGOEIFH-AWEZNQCLSA-N 294.326 3.016 0 50 CGAA CC(C)c1occc1C(=O)NC[C@@]12CCCN[C@@H]1CCC2 2325795095 DQTSXIOMTAUJPS-RHSMWYFYSA-N 290.407 3.055 0 50 CGAA COc1ccc(N[C@H]2CCCc3ccc(O)cc32)cn1 235002906 REZMZOXQUNSTHK-HNNXBMFYSA-N 270.332 3.285 0 50 CGAA COc1ccc2c(=O)cc(C(F)(F)C(F)(F)F)oc2c1 306851 NUVXTYZBQVJDQJ-UHFFFAOYSA-N 294.175 3.456 0 50 CGAA Cc1cccc(OCc2nc(-c3ccncc3)no2)c1C 382549 LDMVHIAODIAAHA-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA CC(C)(C)c1nnc(NC(=O)C2CCCCC2)s1 859804 DHGQANANLLDALQ-UHFFFAOYSA-N 267.398 3.354 0 50 CGAA COc1ccc(-n2nc(-c3ccccc3C)cc2N)cc1 2532564 HEYYYTVLJWAXLX-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA c1ccc(OCCOCCN2CCc3ccccc3C2)cc1 2839423 MRAUNCIHZMAABJ-UHFFFAOYSA-N 297.398 3.140 0 50 CGAA Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccccc1 3656459 UGBINGQJQGVDDB-UHFFFAOYSA-N 293.326 3.128 0 50 CGAA Cc1cc(C)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c2c1 6493720 SKNCJTTXGJSCER-UHFFFAOYSA-N 291.565 3.367 0 50 CGAA COc1ccccc1C(=O)Nc1noc2ccccc12 9667573 HNYBOAGPTNJWPA-UHFFFAOYSA-N 268.272 3.089 0 50 CGAA COc1ccc(CC(=O)NCc2ccc(Cl)s2)cc1 20779903 LNQWFPZYWVYYQE-UHFFFAOYSA-N 295.791 3.269 0 50 CGAA CC[C@@H](c1ccccn1)N(C)C(=O)c1occc1C 67742375 OTQJFPUJGYACOR-ZDUSSCGKSA-N 258.321 3.206 0 50 CGAA CCn1cc(CN(Cc2sc(C)nc2C)C(C)C)cn1 67447103 OLWBITVIGYXKNL-UHFFFAOYSA-N 292.452 3.387 0 50 CGAA c1ccc(CCN[C@@H]2CC[C@H]3SCCS[C@@H]23)cc1 328592700 BJGIUIJVYKIXKU-KFWWJZLASA-N 279.474 3.198 0 50 CGAA CCOc1ccc(OCc2ccc(C(=O)OC)o2)cc1 484395 ANLHLWPJUSYPKI-UHFFFAOYSA-N 276.288 3.044 0 50 CGAA Cc1c(OCc2ccccc2)cn2ncnc(Cl)c12 31777210 JNAABNDXDSYVGA-UHFFFAOYSA-N 273.723 3.270 0 50 CGAA O=C(N1CCCC1)N1CCCCC[C@H]1c1ccco1 72169294 TUJIFUSBNSJXKD-ZDUSSCGKSA-N 262.353 3.413 0 50 CGAA Cc1ccc2c(=O)n([C@H](C)Cc3cccnc3)cnc2c1C 32533112 SNCBQXWUGLHHQM-CYBMUJFWSA-N 293.370 3.212 0 50 CGAA O=C(Nc1cnccc1CO)c1ccc(C2=CCCC2)cc1 362992197 HZBVRBBWPFYUOM-UHFFFAOYSA-N 294.354 3.394 0 50 CGAA CC1CCN(C(=O)c2ccc(Oc3ncccn3)cc2)CC1 72437132 VQTFCAKKDYZCRQ-UHFFFAOYSA-N 297.358 3.141 0 50 CGAA CCc1ccccc1CN1CCC(Oc2cnccn2)CC1 373278649 PIYKIYNRQHFSMC-UHFFFAOYSA-N 297.402 3.082 0 50 CGAA Cc1cccc2ncnc(N3CCC4(CCOCC4)[C@@H]3C)c12 241262049 LAXCRTRXQQTALW-AWEZNQCLSA-N 297.402 3.334 0 50 CGAA CC(C)c1nccn1[C@@H]1CCN(Cc2ccccc2)C1 71499059 IARUBDLNVSGERK-MRXNPFEDSA-N 269.392 3.454 0 50 CGAA CC[C@H](Nc1cc(C)nc2cc(C)nn12)c1ccncc1 72435959 SCIFHYHNCFKWTC-AWEZNQCLSA-N 281.363 3.304 0 50 CGAA CCCc1cc(C(=O)N2CC[C@@H]2c2cccs2)no1 82096669 UELOHIQIGSHZNX-GFCCVEGCSA-N 276.361 3.276 0 50 CGAA Cc1cnc(N)c(-c2ccc(-c3cn[nH]c3)cc2)c1 426684331 AAUGOWVADMWGDV-UHFFFAOYSA-N 250.305 3.029 0 50 CGAA O=C1CC[C@]2(CCOC2)CN1Cc1ccc2c(c1)CCCC2 91818542 DRXKKDOKVJMMKU-IBGZPJMESA-N 299.414 3.095 0 50 CGAA C[C@@H]1C[C@H](c2cccnc2)N(C(=O)NCc2ccccc2)C1 182777419 GSGLQORSFGPVRM-RHSMWYFYSA-N 295.386 3.374 0 50 CGAA CC[C@@H](Nc1ccc2ccccc2n1)[C@H]1C[C@H](O)C1 252536928 JUQLFZHKFWXCFJ-MGPQQGTHSA-N 256.349 3.196 0 50 CGAA Clc1cccc(Br)c1CNC1CC1 261493882 LHHVIDJXAMBIIW-UHFFFAOYSA-N 260.562 3.355 0 50 CGAA Cc1ccc(C2(N[C@@H](C)Cn3ccnc3C)CC2)cc1 534587189 LIDJUGDKJQZRBC-AWEZNQCLSA-N 269.392 3.167 0 50 CGAA O=C(C[C@@H]1CC1(F)F)NC1(C2CCCCC2)CC1 534667817 RMCSIDOWIDSXNC-LLVKDONJSA-N 257.324 3.261 0 50 CGAA CC(C)Cc1ccc(CN(C)CC2(C)COC2)s1 821460006 WCVRDZBSKRJDLW-UHFFFAOYSA-N 267.438 3.415 0 50 CGAA CN(Cc1cccc(F)c1C(F)(F)F)CC(C)(C)CO 670469282 XJCWKOAPDOOWIO-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA Cc1nn(C[C@H](C)N(C)Cc2cscn2)c(C)c1Cl 584888342 PBIFPIPJNGGMTN-VIFPVBQESA-N 298.843 3.130 0 50 CGAA CC(C)Cc1cc(CN[C@H]2CCN(c3ccccc3)C2)on1 584897730 IZIMGEHWGKEVRZ-HNNXBMFYSA-N 299.418 3.242 0 50 CGAA NC(=O)c1ccc2oc(-c3ccccc3Cl)nc2c1 675009575 LXUISBBUGZIOIK-UHFFFAOYSA-N 272.691 3.247 0 50 CGAA Fc1ccc(-c2nnc([C@@H]3CCCOC3)o2)c(F)c1F 886048121 UUWULXIETFCVMS-SSDOTTSWSA-N 284.237 3.048 0 50 CGAA CN(C)c1ccc(N(C)C(=O)c2ccoc2C2CC2)cc1 585079824 WQZVUNGJCJMBCT-UHFFFAOYSA-N 284.359 3.500 0 50 CGAA Clc1ccc2ncn3nc(C4CCC4)nc3c2c1 170614853 VROZMVXGLWAYOB-UHFFFAOYSA-N 258.712 3.198 0 50 CGAA C[C@H](NC(=O)C(C)(C)O)c1cc2cc(Cl)ccc2o1 170613037 JACNNTZIKVCMCS-QMMMGPOBSA-N 281.739 3.034 0 50 CGAA C[C@H]1C[C@H](CC(=O)N2CCOC(C)(C)C2)CC(C)(C)C1 170620613 LUKBVVLZTPRKEM-UONOGXRCSA-N 281.440 3.476 0 50 CGAA COc1ccc(Cc2noc(-c3ccccc3OC)n2)cc1 192139298 LXZPYXNHMKAQIH-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA COc1cccc2c1CC[C@H](N[C@H](C)c1cccnc1)C2 192437991 RSFDQLCZLKBDFR-CJNGLKHVSA-N 282.387 3.298 0 50 CGAA NCCCCC(=O)N1CCc2cc(-c3ccccc3)ccc21 195557524 DNYIHUNZQMXWGA-UHFFFAOYSA-N 294.398 3.372 0 50 CGAA Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc(CO)cc2)o1 669142757 XVIXHWDHWGOPNP-INIZCTEOSA-N 299.370 3.448 0 50 CGAA CCc1nccn1C[C@@H](C)NCc1cccc(SC)c1 1506406584 LUNBHRNYYPTWBZ-CYBMUJFWSA-N 289.448 3.346 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)[C@@H](C)c1ccc(C)cc1 1529152933 NSAFLCGWNFHGLW-LBPRGKRZSA-N 285.391 3.342 0 50 CGAA O=Cc1cc(Cl)ccc1OC(=O)/C=C/c1ccco1 465114 LJEWBIATSKDBSF-GQCTYLIASA-N 276.675 3.364 0 50 CGAA Cc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@H](C)O2 11968620 RHXBNXBKMXKYJP-AWEZNQCLSA-N 283.371 3.484 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1 12138385 KWBXUJXJTJPZDZ-UHFFFAOYSA-N 288.391 3.345 0 50 CGAA COc1cccnc1-c1cnc2cccc(F)c2c1 1857725773 MGNQMYHQKPDALJ-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA CC[C@@H](OC)c1nc(C2(c3ccncc3)CCC2)no1 656034322 SVLPJZIDPLRDKR-GFCCVEGCSA-N 273.336 3.032 0 50 CGAA CCCC[C@H](CC)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13831536 WLLGXSLBOPFWQV-RMEBNNNOSA-N 275.392 3.010 0 50 CGAA in-vitro CC[C@](C)(NC(=O)c1cccc(C)n1)c1nc(C)cs1 151258046 JJDHSUPLVVMVRB-HNNXBMFYSA-N 289.404 3.210 0 50 CGAA CC(=O)c1cccc(NC(=O)COc2ccc(C)cc2)c1 68944 QDBAUUYEYBDWPC-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA CC(=O)c1ccc(N2CCN([C@@H]3CC[C@@H](C)C3)CC2)cc1 216040 NTYODQYQJPKUBJ-RDTXWAMCSA-N 286.419 3.200 0 50 CGAA CC(=O)n1cc(C2C(=O)CC(C)(C)CC2=O)c2ccccc21 297819 KOHOMCTVUXTSTM-UHFFFAOYSA-N 297.354 3.343 0 50 CGAA COc1ccc(C(=O)NC2CCCC2)cc1Br 305579 STRGMIQVNVLWPF-UHFFFAOYSA-N 298.180 3.130 0 50 CGAA O=C(NCc1ccccc1Cl)NC1CCCCC1 395853 VQOMKAFOFSYNQW-UHFFFAOYSA-N 266.772 3.472 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)N1C[C@H](C)O[C@H](C)C1 397054 XWUKLQJCWHSCJW-PHIMTYICSA-N 282.771 3.290 0 50 CGAA NP(=O)(OCc1ccccc1)OCc1ccccc1 1768927 HSNUXDIQZKIQRR-UHFFFAOYSA-N 277.260 3.487 0 50 CGAA CCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)cc1 2553908 CNUONIQYWHGUDA-KRWDZBQOSA-N 299.370 3.219 0 50 CGAA OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl 4334580 AMCTWDASUQVRCQ-UHFFFAOYSA-N 285.398 3.212 0 50 CGAA Cc1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1 10403676 GDSPNQYFHYQTLR-UHFFFAOYSA-N 283.327 3.295 0 50 CGAA Cc1nc2ccc(NC(=O)c3ccccc3F)cc2[nH]1 10895997 ADXJQUOMUAOKLC-UHFFFAOYSA-N 269.279 3.263 0 50 CGAA CC1(C)C[C@H](c2nc(-c3cocn3)no2)c2ccccc2O1 351218060 JZTUDGLQLWPISF-NSHDSACASA-N 297.314 3.418 0 50 CGAA CC[C@H](C)CCC(=O)N1CCN(C)c2ccccc2C1 352420266 AUYJUCQNYMPEIY-AWEZNQCLSA-N 274.408 3.291 0 50 CGAA O=C(Nc1ncccc1O)/C(F)=C/C1CCCCC1 253418680 YQHKWUYQAMTKHT-LUAWRHEFSA-N 264.300 3.159 0 50 CGAA CCOc1ccccc1NC(=O)NCc1ccccc1 3848452 PRMDZZRJKGDQND-UHFFFAOYSA-N 270.332 3.407 0 50 CGAA biogenic OCCOc1ccc(CNc2ccc3cccnc3c2)cc1 32511705 ZQMLDSABEDTZAA-UHFFFAOYSA-N 294.354 3.218 0 50 CGAA O=C(O)c1cc2c(Br)cccc2c(Cl)n1 125338374 YCCXGKHONFJVHM-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA CCc1sc(C(=O)O)cc1-c1cccc2c1CCNC2 72151549 RXGLJWANORHQNA-UHFFFAOYSA-N 287.384 3.321 0 50 CGAA c1ccc2c(c1)CCC[C@]21C[C@H]1CNCc1cc[nH]c1 366115797 UNJUCVMHKSBPPP-FUHWJXTLSA-N 266.388 3.399 0 50 CGAA CC[C@H](SCC(=O)NCCCOC)c1ccccc1 156576454 NHPHOXDNYYVZQP-AWEZNQCLSA-N 281.421 3.024 0 50 CGAA CCn1cc(CN(C)c2cc(C(C)C)nc(C)n2)c(C)n1 426424250 KQFICBNUGLMAJU-UHFFFAOYSA-N 287.411 3.070 0 50 CGAA COC(=O)[C@H]1C[C@H](C(C)C)[C@H](Sc2ccccc2)C1=O 43762594 JLLHHAKZATUBLK-IPYPFGDCSA-N 292.400 3.182 0 50 CGAA COc1ccc(-c2ccc(F)c(C(N)=O)c2)c2cccnc12 426445434 CYELMUIKOJPYAP-UHFFFAOYSA-N 296.301 3.148 0 50 CGAA Cc1noc(C)c1CN1C[C@H](c2ccccc2)O[C@H](C)C1 249744437 LLINOOSDTOEBGA-SJKOYZFVSA-N 286.375 3.253 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)O[C@H]([C@@H]2[C@H]3C=CC[C@@H]23)N1C 257356395 HSWZMPCTRIOUIG-MYXGDXFVSA-N 255.361 3.226 0 50 CGAA Cn1nc(CN[C@H]2CCCSC2)c2c(Cl)cccc21 534637744 MCHHGZHIUDRINX-JTQLQIEISA-N 295.839 3.212 0 50 CGAA Cc1cccc(CC2(NC(=O)C[C@@H]3CC3(F)F)CC2)c1 534630546 BKXNNDMTFLHMEH-CYBMUJFWSA-N 279.330 3.232 0 50 CGAA CCOC(=O)/C=C/c1cc(C)cc(Br)c1 757185492 WAUIPAJEHQWUEX-SNAWJCMRSA-N 269.138 3.334 0 50 CGAA CCn1ccnc1CNc1cccc2c(C)nccc12 952993897 LHVJSDVKDKKMBX-UHFFFAOYSA-N 266.348 3.372 0 50 CGAA Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)nc1F 1875367483 HBJMCQDSDVYCED-AWEZNQCLSA-N 284.334 3.159 0 50 CGAA COCc1cc(COc2cccc(C(F)(F)F)c2)on1 1875304881 YIBAKLBDHMDHCM-UHFFFAOYSA-N 287.237 3.419 0 50 CGAA c1ccc(-c2ccc(OC[C@@H]3C[N@]3C3CCC3)cn2)cc1 1875379762 WHVHTMFSDYGWRP-OXJNMPFZSA-N 280.371 3.364 0 50 CGAA CCc1nc(C(=O)Nc2ccc(Cl)cc2)c(N)s1 1875343267 VVBLSKUBSAYSQH-UHFFFAOYSA-N 281.768 3.193 0 50 CGAA C=CC(=O)NC[C@H]1C[C@]12CCC(C)(C)c1ccccc12 1776000033 WDXKGSVNEHTIAR-FZKQIMNGSA-N 269.388 3.318 0 50 CGAA O=C(O)C1(c2ccc(Br)c(Cl)c2)CC1 84666638 MBEGUOFFROFUDN-UHFFFAOYSA-N 275.529 3.219 0 50 CGAA in-vitro Fc1ccc2ncnc(NCCc3ccsc3)c2c1 170638268 XKEIPCRNSXXOHI-UHFFFAOYSA-N 273.336 3.485 0 50 CGAA COCCCSCc1nc2ccccc2nc1C 187815498 HTJRFXXAKCZVCL-UHFFFAOYSA-N 262.378 3.208 0 50 CGAA Cc1ccc([C@@H](NCc2cnc(C)n2C)C2CC2)cc1 569941685 NBCLDWXERZEWFW-QGZVFWFLSA-N 269.392 3.278 0 50 CGAA c1cc(CN(Cc2ccsc2)C[C@@H]2CCCO2)ccn1 1506421783 MWZXGVFAIOKXHL-INIZCTEOSA-N 288.416 3.324 0 50 CGAA Cc1cc(O)ccc1NC(=O)/C=C/c1ccccc1 92307 WSHHPSOSGFDXHH-JXMROGBWSA-N 253.301 3.353 0 50 CGAA CN(Cc1ccc2ncccc2c1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529172829 IZYZWQVDTBSAEN-USTZCAOPSA-N 296.414 3.216 0 50 CGAA COc1nc2ccccc2cc1-c1ncccc1O 1875243215 WRKOJVMGSCTRAD-UHFFFAOYSA-N 252.273 3.011 0 50 CGAA CCc1nc(-c2ccc(Br)cc2)no1 175452 BOQDDPQJWXSRCV-UHFFFAOYSA-N 253.099 3.062 0 50 CGAA in-vitro COc1cc(CN[C@@H]2CCCC[C@H]2C)cc(OC)c1 758805 DRSYBUUGHBYGHZ-MLGOLLRUSA-N 263.381 3.372 0 50 CGAA C[C@@]12C[C@@H]1CN(C(=O)Cc1csc(-c3ccccc3)n1)C2 1772813648 MDSRHDMUUGGLRB-DYVFJYSZSA-N 298.411 3.221 0 50 CGAA c1cc(-c2nccn2Cc2ccon2)c2ccncc2c1 1857691636 TURZIFSDKRQGLF-UHFFFAOYSA-N 276.299 3.135 0 50 CGAA CCOC(=O)[C@H](C)Oc1ccsc1-c1ccncc1 334590 NOXAFHLNQFUZEA-JTQLQIEISA-N 277.345 3.141 0 50 CGAA C[C@@H]1CN(Cc2ccncc2)[C@@H](c2ccccc2)CO1 227274110 LTEXIMKQCJVMLK-RHSMWYFYSA-N 268.360 3.044 0 50 CGAA O=C(NCc1ccco1)c1ccc(F)cc1Cl 6726169 YWEQTXYGJFNFFN-UHFFFAOYSA-N 253.660 3.002 0 50 CGAA COc1nscc1-c1noc(C2Cc3ccccc3C2)n1 924142515 CBWVMTVSHZWKOZ-UHFFFAOYSA-N 299.355 3.084 0 50 CGAA CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ncccn2)cc1 210303 UILDSECUOTXKCT-CYBMUJFWSA-N 283.375 3.417 0 50 CGAA O=C(Nc1ccccc1Cl)[C@@H]1COc2ccccc2O1 434865 LJKQCARGLYNEMU-AWEZNQCLSA-N 289.718 3.119 0 50 CGAA Cc1ccc(OCC(=O)N[C@H]2CCCC[C@H]2C)cc1 441166 JHZKOFJJDWDUDD-HIFRSBDPSA-N 261.365 3.069 0 50 CGAA O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCC1 471037 WHFHUMNXSKTAOI-UHFFFAOYSA-N 287.384 3.138 0 50 CGAA CC[C@@H](C)c1ccc(NC(=S)NCCCN(C)C)cc1 2856797 VXVUCDZPLSGBDD-CYBMUJFWSA-N 293.480 3.438 0 50 CGAA CCOc1ccc(OCCCNC(C)(C)C)cc1 3001021 WONAUHYHCRQBDX-UHFFFAOYSA-N 251.370 3.242 0 50 CGAA CC(C)(C)C(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1 3121468 ZHVLEUUJHJNWNG-LLVKDONJSA-N 283.755 3.018 0 50 CGAA O=C1CCOc2cc(OCc3ccccc3)ccc21 4656472 MLQFOEOUNIRULR-UHFFFAOYSA-N 254.285 3.231 0 50 CGAA Cc1ccc(NC(=O)NCc2ccccn2)cc1Cl 6699588 OOOGFAFSMHCIJW-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA COc1ccccc1C(=O)Nc1ccc2nc(C)[nH]c2c1 10895985 XWSMHENJPLOJFU-UHFFFAOYSA-N 281.315 3.132 0 50 CGAA CC(C)Cc1cc(C(=O)NCc2ccc(Cl)cc2)no1 8592895 NWSRORFQDHILSF-UHFFFAOYSA-N 292.766 3.457 0 50 CGAA CC(C)[C@]12C[C@@H](OC(=O)C(=O)c3ccccc3)C[C@@H]1C2 101143849 DYQNPAPPWILKGR-KEYYUXOJSA-N 272.344 3.237 0 50 CGAA COc1cccc(C(=O)N[C@H](C)COc2ccccc2C)c1 55694817 BNCHSKVILUZYKG-CQSZACIVSA-N 299.370 3.201 0 50 CGAA CCN(CC)CCN(CC)Cc1c(F)cccc1F 22027630 UGISJJOCNFJZOR-UHFFFAOYSA-N 270.367 3.129 0 50 CGAA COc1ccc(Oc2cccnc2)cc1CN1CCCC1 67650670 TXFZVJYJHRLEGJ-UHFFFAOYSA-N 284.359 3.478 0 50 CGAA O=C(O)c1cc(F)c(F)c(Br)c1Cl 33979876 QJWUOIWVSKCFCO-UHFFFAOYSA-N 271.444 3.079 0 50 CGAA Fc1ccccc1Cc1nc(CCc2ccccc2)n[nH]1 65424092 SQZCDCXPEOLEJJ-UHFFFAOYSA-N 281.334 3.320 0 50 CGAA O=C(c1cnn(-c2ccc(Cl)cc2)c1)c1ccccc1O 1395011 IUHJXLFNKATJBA-UHFFFAOYSA-N 298.729 3.462 0 50 CGAA CCc1nn(C)c(Cl)c1CN(CC)C[C@H]1CCCCO1 215341786 QLPIPTGMAXBYTE-GFCCVEGCSA-N 299.846 3.027 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)cc1 5126877 IUEJODRUQMHYLH-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CCN(Cc1ccc(C)o1)Cc1cncn1C(C)C 219321659 VAPYLFLZWKSKBN-UHFFFAOYSA-N 261.369 3.388 0 50 CGAA C[C@H]1CC2(CCC2)CN1c1nnc(C(F)F)s1 334342504 PWUPUMWCZVHYPP-ZETCQYMHSA-N 259.325 3.245 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1cc(C(C)C)no1 71748853 VTSUKNURCLTLIE-GFCCVEGCSA-N 276.384 3.331 0 50 CGAA COc1cc2c(cc1Cl)CN(Cc1cc(C)on1)CC2 335368548 OJOCGPTYHYSELD-UHFFFAOYSA-N 292.766 3.203 0 50 CGAA c1ccc(CO[C@H]2CCCN(Cc3ccsc3)C2)nc1 72150499 WRLVAMLIZDWVPU-INIZCTEOSA-N 288.416 3.324 0 50 CGAA Cc1cc(C(=O)N2CC[C@]3(C2)OCc2ccccc23)cs1 376049474 CEHDUXVBTDQPIH-QGZVFWFLSA-N 299.395 3.328 0 50 CGAA CC(C)(C)n1ncc2c1N=C(O)C[C@H]2c1cccc(O)c1 49550087 NZSFWFSHXLFXTJ-LBPRGKRZSA-N 285.347 3.467 0 50 CGAA CC(C)Nc1ncccc1C(=O)N1CCCc2occc2C1 290694526 QBAPTEGFQGKLFY-UHFFFAOYSA-N 299.374 3.084 0 50 CGAA CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCNCC1 143928404 JXGFCLXTMNPUNT-INIZCTEOSA-N 294.826 3.394 0 50 CGAA CCCn1cc(CNc2nc(C)nc3ccsc23)cn1 91270521 OURGAKLXPVUNKU-UHFFFAOYSA-N 287.392 3.218 0 50 CGAA N[C@H]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1 334823468 DBZQLAGWGILJSQ-INIZCTEOSA-N 295.386 3.309 0 50 CGAA Cc1nnc(-c2ccccc2-c2c(C)n[nH]c2C)o1 96163932 LTGHQHQCLFFEOX-UHFFFAOYSA-N 254.293 3.052 0 50 CGAA CCc1cnc(N[C@@H](CC)c2ncccc2C)nc1 95382103 QKKWPLLIHRFZFN-ZDUSSCGKSA-N 256.353 3.306 0 50 CGAA COCc1nc(-c2ccco2)nn1C1CCCCC1 95388574 JYOLZFNNNKAOLU-UHFFFAOYSA-N 261.325 3.190 0 50 CGAA c1[nH]nc(C2CCCCC2)c1-c1nc([C@H]2CCOC2)no1 96133531 SDRYNZTYKNEQKL-NSHDSACASA-N 288.351 3.011 0 50 CGAA Cc1cc([C@H]2CCCN([C@H](C)c3cccnc3)C2)n[nH]1 257366271 QDXQPMPUZOURIP-HIFRSBDPSA-N 270.380 3.054 0 50 CGAA Cc1nc(CCN(C)CC[C@H](O)c2ccccc2)cs1 252509522 YOZSEXPPPOJLGB-INIZCTEOSA-N 290.432 3.050 0 50 CGAA Cc1cc(C)c(C(=O)Nc2ccc3cc[nH]c3c2)c(O)n1 253623683 GHSBXSSMXYCBGA-UHFFFAOYSA-N 281.315 3.138 0 50 CGAA COCC1(CNC(=O)Nc2cc(C)ccc2C)CCC1 282485044 MPAXHNJPGLBZKD-UHFFFAOYSA-N 276.380 3.242 0 50 CGAA CCC[C@@H]1CCCN1C(=O)Nc1cccc(NC(C)=O)c1 299766536 OWGNUGFYHOYMKO-OAHLLOKOSA-N 289.379 3.441 0 50 CGAA CCN1CCCC[C@@H]1CNCc1cc(F)cc(Cl)c1 485706956 COJLNSQIILKRSS-OAHLLOKOSA-N 284.806 3.443 0 50 CGAA C/C(=C(\F)C(=O)N1CCC[C@H]1c1cc(C)no1)C1CC1 585134483 VTTAECKTDGYZLU-LQELWAHVSA-N 278.327 3.300 0 50 CGAA CCn1c(NCc2nccn2C)nc2cc(Cl)ccc21 685939806 IJPUTFJGTCGVPB-UHFFFAOYSA-N 289.770 3.055 0 50 CGAA Oc1nc([C@@H]2CCCCO2)nc2sc3c(c12)CCC3 952993112 CUJCHZUHMRVSKI-VIFPVBQESA-N 276.361 3.127 0 50 CGAA CC[C@H]1CC[C@H](C(=O)O)N1Cc1cc(Cl)ccc1F 1875283658 ZCFNQFKVJBCFTH-WCQYABFASA-N 285.746 3.307 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1ccc(-c2cnco2)cc1 952976498 SKENJBUVQJATAU-CQSZACIVSA-N 268.316 3.132 0 50 CGAA CCOCc1nc(C)cc(N[C@H]2CCc3c(O)cccc32)n1 892728166 YDZBNXIZTPGPJL-AWEZNQCLSA-N 299.374 3.127 0 50 CGAA CCCc1nc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cs1 1565510518 YDZMXXXOPICVFF-OLZOCXBDSA-N 286.400 3.382 0 50 CGAA Fc1ccccc1CN1CCN(c2ccccc2)CC1 55543677 ZJBVLWCRRWRJRA-UHFFFAOYSA-N 270.351 3.148 0 50 CGAA CN(C)c1ccccc1NC(=O)Nc1ccc(O)cc1 170604237 MJSHGEYGPDXQRD-UHFFFAOYSA-N 271.320 3.102 0 50 CGAA O=C(NCc1ccccn1)Nc1ccc(C2CC2)c(F)c1 170611155 QQHAVQCRDXLWBR-UHFFFAOYSA-N 285.322 3.420 0 50 CGAA C[C@H](NC(=O)c1ccc2ccccc2c1)[C@@H]1CCCO1 12383332 GCHPRUNLIFAFJV-LRDDRELGSA-N 269.344 3.137 0 50 CGAA O=C(Cc1noc(-c2ccccc2)n1)Nc1ccc(F)cc1 16579123 DSKUOSABMTVMID-UHFFFAOYSA-N 297.289 3.057 0 50 CGAA FC1(F)CCCN(c2ncccc2C(F)(F)F)C1 169725698 LRFILBOYAOQWHM-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA CC[C@H]1CCN(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)C1 153786382 YVQOPORKRCHVIE-RYUDHWBXSA-N 286.379 3.065 0 50 CGAA O=C(O)c1cccc(-c2cncc(OC(F)F)c2)c1 844204144 FTEJDTSORISISD-UHFFFAOYSA-N 265.215 3.048 0 50 CGAA C[C@@H]1C[C@@H](C)CN(CCC(=O)Nc2ccccc2F)C1 176646 SZRQXUGRQPIDLF-CHWSQXEVSA-N 278.371 3.132 0 50 CGAA Clc1cccc(Cl)c1COn1nnc2ccccc21 614675 SGAQGEGDYKSRMT-UHFFFAOYSA-N 294.141 3.367 0 50 CGAA Cc1ccc(-c2cc(C(C)C)nn2-c2cnnn2C)cc1 2325874145 CCICVPDZSHOTCM-UHFFFAOYSA-N 281.363 3.100 0 50 CGAA OC[C@H](CN[C@H]1CCC[C@H](C2CC2)C1)c1cccc(F)c1 2325875168 JARKSRMXVRNDLD-BQFCYCMXSA-N 291.410 3.460 0 50 CGAA CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1 216435 UJHBVMHOBZBWMX-UHFFFAOYSA-N 262.353 3.190 0 50 CGAA in-vitro CCOC(=O)[C@H]1CCCN(Cc2cccc(Cl)c2)C1 241721 OPLBNBRHSIQTKU-ZDUSSCGKSA-N 281.783 3.115 0 50 CGAA Fc1ccccc1CSc1nnnn1-c1ccccc1 467770 ZDOQKOHIEHNMBO-UHFFFAOYSA-N 286.335 3.094 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 1066403 TYPZQCYZCBVDNO-LBPRGKRZSA-N 299.326 3.130 0 50 CGAA Nc1cc(Cl)c(I)cc1Cl 1725717 JVAYPUPZMSSNEP-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA Cc1cccc(Nc2ncc3c(n2)C[C@@H](C)CC3=O)c1 2437833 WNVSUSNARMTZTD-LLVKDONJSA-N 267.332 3.294 0 50 CGAA O=C(NCc1cccs1)c1cc(-c2cccs2)on1 2497874 YNPVFQYCWOGCIR-UHFFFAOYSA-N 290.369 3.395 0 50 CGAA CCOc1cc(C=O)cc(Br)c1OCC 3886330 YPBFTPYBXACRPN-UHFFFAOYSA-N 273.126 3.059 0 50 CGAA COc1ccc(CCNC(=O)Nc2ccccc2C)cc1 4820483 XOSJFQVVJSJOGO-UHFFFAOYSA-N 284.359 3.368 0 50 CGAA CCOc1ccccc1NC(=O)N[C@@H](C)c1ccncc1 6714701 ASVNPRVPBBXVBC-LBPRGKRZSA-N 285.347 3.363 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1 6731031 FWBLLFIWSYQAJK-UHFFFAOYSA-N 297.326 3.328 0 50 CGAA CCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1F 6731105 HVVOATWNYKAGBA-UHFFFAOYSA-N 299.289 3.386 0 50 CGAA COC(=O)C12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13 103933505 SCXNASRRNKGVJA-GARNVTTQSA-N 262.308 3.186 0 50 CGAA c1ccc(COc2ccccc2NC2CCOCC2)nc1 20272664 FEUZUSIMDITBEI-UHFFFAOYSA-N 284.359 3.252 0 50 CGAA CC[C@H](N[C@H]1CCN2CCC[C@H]2C1)c1ccc(OC)cc1 251032627 APUITFHRYSJQFN-BQFCYCMXSA-N 288.435 3.363 0 50 CGAA Clc1ccc(Cc2nc(CCc3ccccc3)n[nH]2)cn1 67490808 ABQBQRDRLIAPLQ-UHFFFAOYSA-N 298.777 3.229 0 50 CGAA c1ccc(-c2cnc(N3CCN(C4CCC4)CC3)s2)cc1 475083323 WGGIDDPKXHVKDF-UHFFFAOYSA-N 299.443 3.485 0 50 CGAA Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1 375019 QISMWRZELPZRSK-GFCCVEGCSA-N 283.327 3.215 0 50 CGAA Cc1noc(NC(=O)Nc2ccccc2)c1Cl 1403437 QBEFLMPGUDONIF-UHFFFAOYSA-N 251.673 3.280 0 50 CGAA CSC(=S)NCCCCCCNC(=S)SC 2010705 KXZRRVOMEZYCFQ-UHFFFAOYSA-N 296.552 3.022 0 50 CGAA biogenic Cc1sc2ncn3nc(-c4ccccc4O)nc3c2c1C 2790185 HGUGONQKGBBPKS-UHFFFAOYSA-N 296.355 3.328 0 50 CGAA O=C(c1cc(C(=O)C2CC2)cc(C(=O)C2CC2)c1)C1CC1 6234809 ACDNMCNYCPCZFB-UHFFFAOYSA-N 282.339 3.465 0 50 CGAA CN(CCO)Cc1ccc(Sc2ccccc2)cc1 157738891 XZMYKGJFIZMHPS-UHFFFAOYSA-N 273.401 3.262 0 50 CGAA CCc1ccc2ncn([C@H](C)Cc3cccnc3)c(=O)c2c1 43154231 JGPWQARNLKODKS-CYBMUJFWSA-N 293.370 3.158 0 50 CGAA Fc1cc(-c2cnn(CC3CC3)c2)cc(F)c1F 426674365 UGQAYNRMUZQPJO-UHFFFAOYSA-N 252.239 3.377 0 50 CGAA COc1c(CN2CCC(c3ccccc3)CC2)c(C)nn1C 179924734 HZLWPLACTPYTME-UHFFFAOYSA-N 299.418 3.117 0 50 CGAA C[C@@H](O)c1cccc(-c2cccc3c2OC(F)(F)O3)n1 426677889 XGBOLMAHQVQYPC-MRVPVSSYSA-N 279.242 3.123 0 50 CGAA CC(C)(C)OC(=O)N1CCCc2ccc(C(=O)O)cc21 95635262 AGDKRKMKUIPRLT-UHFFFAOYSA-N 277.320 3.073 0 50 CGAA O=C(N1C[C@H]2CCC[C@@H]21)C1(C(F)(F)F)CCCC1 334910863 GOEYJNWZPJJRQN-ZJUUUORDSA-N 261.287 3.120 0 50 CGAA CCn1cc(C(=O)N(C)[C@H]2CCC[C@@H]2c2ccccc2)cn1 297143384 IHGCLVIZRSNBNF-SJORKVTESA-N 297.402 3.311 0 50 CGAA c1cncc(CCCN2CCCC[C@H]2CCn2cccn2)c1 252494851 OGOGTLVOHUAHRA-SFHVURJKSA-N 298.434 3.156 0 50 CGAA C[C@H](Oc1cccc(-c2cccc(N(C)C)c2)c1)C(=O)O 534590116 NGORXGSYSNONRP-LBPRGKRZSA-N 285.343 3.272 0 50 CGAA CO[C@@H]1CCCC[C@@H]1N[C@H]1CCCc2nc(C)sc21 361748580 BMQBMZYPFSAMMS-FPMFFAJLSA-N 280.437 3.376 0 50 CGAA CC(C)[C@@H](C(=O)Nc1ccc(O)cc1)n1cccc1 575442991 LAGBGCYLMUGWKT-AWEZNQCLSA-N 258.321 3.030 0 50 CGAA CCn1nc(C2CC2)nc1CCCc1ccccc1 670467105 SLCCINHQDBMTHQ-UHFFFAOYSA-N 255.365 3.351 0 50 CGAA CCOC[C@@H]1CCN(c2cc(C)c(Br)cn2)C1 270290397 NYXIFXJXHNMLNT-LLVKDONJSA-N 299.212 3.015 0 50 CGAA O=Cc1ccc2c(c1)N(C(=O)OCc1ccccc1)CC2 950757427 BXMWHFBBWWSQHD-UHFFFAOYSA-N 281.311 3.198 0 50 CGAA C[C@@H]1[C@@H](CN2CCO[C@H](c3ccccc3)CC2)C1(F)F 1875392458 CWJKOVXGWVPXFN-YUELXQCFSA-N 281.346 3.351 0 50 CGAA CCN(C[C@@H]1CCCCO1)C(=O)/C=C/c1ccccc1 952962480 BSVBGXOYIKJTPJ-PCUGXKRQSA-N 273.376 3.117 0 50 CGAA CC[C@H](Nc1ncncc1Br)c1ccccn1 1339827537 ATHUARPGLDKYKP-JTQLQIEISA-N 293.168 3.197 0 50 CGAA C[C@H]1CCCC[C@@H]1OCC(=O)N(C)CC1CCCC1 170626363 PNEWNMQZJCAGIW-ZFWWWQNUSA-N 267.413 3.230 0 50 CGAA CNc1ccnc(NC[C@]2(c3ccccc3)CC2(C)C)n1 1506414724 TVGXWGHVKCLSBB-KRWDZBQOSA-N 282.391 3.298 0 50 CGAA CCc1cnc(C)nc1NC[C@@H](OC)c1cccs1 1529098340 AQCYMJOUXBQPRB-GFCCVEGCSA-N 277.393 3.209 0 50 CGAA Cc1cc(Cl)nc2c1CN(C(=O)OC(C)(C)C)CC2 146980007 ITGZJJFPPBULFQ-UHFFFAOYSA-N 282.771 3.337 0 50 CGAA in-vitro COc1ccc(C(=O)Cc2ccc(C(C)=O)cc2)cc1 5495676 XDMMWTNCFMJWQC-UHFFFAOYSA-N 268.312 3.323 0 50 CGAA C[n+]1cccc(/C=C2/c3ccccc3-c3ncccc32)c1 15636559 MXWWMNMDDHDEHQ-PDGQHHTCSA-N 271.343 3.475 0 50 CGAA CC(C)Cn1ncc2[nH]c(-c3c(F)cccc3F)nc21 19883572 MMZRMGYSHSDBIG-UHFFFAOYSA-N 276.290 3.361 0 50 CGAA CC(=O)N1[C@@H]2CCCC[C@@H]2S[C@H]2CCCC[C@H]21 169305158 MYQILPBZFCFJBD-MQYQWHSLSA-N 253.411 3.204 0 50 CGAA Brc1cccc(OC[C@@H]2CCCCO2)c1 35150021 OJTWPHANYWJFSY-LBPRGKRZSA-N 271.154 3.397 0 50 CGAA in-vitro Cc1onc(-c2ccccc2)c1I 158499 DDVPBKUHWSZYIP-UHFFFAOYSA-N 285.084 3.255 0 50 CGAA in-vitro CC(C)[C@@H]1CN(c2ncnc3c2oc2ccccc23)CCO1 408137580 JSNFTZYPIPWDJM-AWEZNQCLSA-N 297.358 3.237 0 50 CGAA Cc1ccnc([C@@H](C)N[C@H](C)Cc2cccc(O)c2)c1 353515243 HVDJEDQZSJKHDI-ZIAGYGMSSA-N 270.376 3.377 0 50 CGAA C[C@H]1C[C@@H](C(=O)NCc2nccnc2Cl)CC(C)(C)C1 819739137 XQXUFGWUJVRNSP-WDEREUQCSA-N 295.814 3.209 0 50 CGAA COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1 67931 UZKCWMIGVQICOC-UHFFFAOYSA-N 288.372 3.077 0 50 CGAA COC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1 128866 WXELNFQDAKLFPP-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA COc1ccc(C(=O)NC2CCCC2)cc1Cl 8909861 BIUKDBYGEGRANT-UHFFFAOYSA-N 253.729 3.021 0 50 CGAA CCOc1ccc(CN2CCC[C@@H](OC)CC2)cc1 363674065 RAEXUUJDTJNXSD-OAHLLOKOSA-N 263.381 3.086 0 50 CGAA CCN1C(=O)O[C@](C)(CC(C)(C)c2ccccc2)[C@]1(C)O 1430400 PLALQMODYHNVOD-SJORKVTESA-N 291.391 3.294 0 50 CGAA CSc1nnc(NC(=O)[C@H]2C[C@H]2c2cccs2)s1 1857798704 ZMFYTOSAVWNEHE-RQJHMYQMSA-N 297.430 3.064 0 50 CGAA FC(F)(F)C1(CN2CCC[C@H](c3ncc[nH]3)C2)CCC1 2325800995 PPPBUWURHJOJAQ-NSHDSACASA-N 287.329 3.322 0 50 CGAA CCOc1cccc([C@@H]2CCC[C@@H]2NCCCCO)c1 2325840460 AVVQCTRJGYMLBR-IRXDYDNUSA-N 277.408 3.084 0 50 CGAA CC(=O)N1CCC(Nc2ccc(C3CC3)c(F)c2)CC1 240668494 HNCDPINBOXBUMO-UHFFFAOYSA-N 276.355 3.126 0 50 CGAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(F)cc2)cc1 119725 NOGYRXGVPQRMQE-LLVKDONJSA-N 289.306 3.240 0 50 CGAA CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 308700 ZGPXWZZZLMPRNQ-UHFFFAOYSA-N 281.421 3.231 0 50 CGAA CC(=O)Nc1ccc2c(c1)[C@H](OC(C)=O)c1ccccc1-2 398851 WOIUBMJAWAWJMB-QGZVFWFLSA-N 281.311 3.278 0 50 CGAA COc1ccc(-c2cc(=O)oc3cc(OC)ccc23)cc1 462530 OLCZQQVEYPSHCH-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic CC[C@@H](Oc1ccccc1)C(=O)N1CCCC[C@H]1C 475068 NRSYXPSNYPQSDX-UKRRQHHQSA-N 261.365 3.245 0 50 CGAA CC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 564218 VZRQBDKLEYQGPP-UHFFFAOYSA-N 279.645 3.276 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)cc2)c1 568544 ZPXLRWOPKUTQBQ-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)cc1C 1067550 PHRCACXABFRXCW-SWLSCSKDSA-N 281.421 3.160 0 50 CGAA CC(C)CN(CC(C)C)Cn1nnc2ccccc21 1717606 CAIBGENFUYAVQL-UHFFFAOYSA-N 260.385 3.003 0 50 CGAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1N 2388728 STOVJCULYZBBCG-UHFFFAOYSA-N 270.163 3.437 0 50 CGAA COc1ccc(C(=O)Cc2ccc(Cl)cc2)c(O)c1 2522112 PWMHGPSGTXAELI-UHFFFAOYSA-N 276.719 3.480 0 50 CGAA CC1(C)CC(NC(=O)c2ccccc2Cl)CC(C)(C)N1 2865129 DTSNRHYFTSREGQ-UHFFFAOYSA-N 294.826 3.379 0 50 CGAA CCCCCC[C@@](C)(C(=O)O)S(=O)(=O)c1ccccc1 3132173 BRRBOAFMITZWGZ-HNNXBMFYSA-N 298.404 3.274 0 50 CGAA COc1ccc(C(=O)NCc2ccccc2Cl)cc1 3562308 QPKQPRLMFPMSCG-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1 3907813 AYXMIAGJYPLPOL-UHFFFAOYSA-N 286.331 3.023 0 50 CGAA O=C(Nc1ccccc1NC(=O)C(F)(F)F)c1ccco1 4841765 NURFEDCDVXKMEJ-UHFFFAOYSA-N 298.220 3.033 0 50 CGAA Cn1nccc1C(=O)Nc1ccccc1Cc1ccccc1 6742042 VILUYZRXAANJRX-UHFFFAOYSA-N 291.354 3.263 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Cn2nc(C)cc2C)cc1 8714374 JUTGOSKBWXRLNC-GFCCVEGCSA-N 271.364 3.083 0 50 CGAA CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1 8907526 XJCBKMUASRXFFT-UHFFFAOYSA-N 298.342 3.239 0 50 CGAA CC(C)C[C@H](C)CC(=O)Nc1cccc(-c2nnc[nH]2)c1 114394336 OFGYSJRNPQAYBF-LBPRGKRZSA-N 286.379 3.483 0 50 CGAA COCCOc1cccc(NC(=O)CCc2ccccc2)c1 10154990 LNODXHOFHXNEOA-UHFFFAOYSA-N 299.370 3.283 0 50 CGAA CN(C)CCCn1ccnc1-c1ccnc2ccccc12 67771692 ICSGCVNFTDNRNZ-UHFFFAOYSA-N 280.375 3.050 0 50 CGAA CC(C)c1ccccc1NC(=O)CNC(=O)c1ccccc1 20398978 ISRMKOBMZYBIGW-UHFFFAOYSA-N 296.370 3.179 0 50 CGAA Cc1oc(-c2cc(F)cc(F)c2)nc1Cn1ccnc1C 67772419 KLNWSNUNDRPQBZ-UHFFFAOYSA-N 289.285 3.481 0 50 CGAA CN(CCC[C@H]1CCCO1)C1CCC2(CCNCC2)CC1 67740727 YMJIBEVNIBLISS-KRWDZBQOSA-N 294.483 3.190 0 50 CGAA C[C@H]1CN(C(=O)Nc2ccc(F)cc2Cl)CCCO1 171244041 RFOZJYKYCNOJGV-VIFPVBQESA-N 286.734 3.122 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2c2ccccc2F)no1 21791283 RZXPHCPYNWGMLB-AWEZNQCLSA-N 274.295 3.099 0 50 CGAA COc1cccc(Cl)c1-c1ccc(C(=O)N(C)C)cn1 67713653 IVARDFUYMDHOFG-UHFFFAOYSA-N 290.750 3.112 0 50 CGAA CCCN1CCC(N(CC)Cc2ccccc2)CC1 280153 DDBSRZMHLJZCMJ-UHFFFAOYSA-N 260.425 3.383 0 50 CGAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](c1ccco1)N2 2784683 JKHUJZOCTKIJQQ-DTWKUNHWSA-N 253.252 3.148 0 50 CGAA Cc1cc(C)cc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)c1 7522413 GSSGVDMMWFPLRN-STQMWFEESA-N 278.421 3.109 0 50 CGAA Cc1nc(NC(=O)Cn2ccc3ccccc32)sc1C 31815536 UABMQNAKWKQSRO-UHFFFAOYSA-N 285.372 3.353 0 50 CGAA Cc1ccc2ncccc2c1CN1CCC[C@H](N(C)C)CC1 72151492 OPSWTJQFLGBYQV-INIZCTEOSA-N 297.446 3.459 0 50 CGAA CC1=C(C)C[C@H](S(=O)(=O)c2ccccc2)CC1 39247176 LXZILNWNROCVCM-CQSZACIVSA-N 250.363 3.349 0 50 CGAA CCc1c(-c2csc(CCCN)n2)[nH]c(C)c1C(C)=O 446142754 BNBLIFSAGIHMCH-UHFFFAOYSA-N 291.420 3.103 0 50 CGAA CC1(C)CN(C(=O)c2ccc(O)nc2)C[C@H]1c1ccccc1 122216400 MWKTWBMPKCWJEU-HNNXBMFYSA-N 296.370 3.053 0 50 CGAA Cc1ccn2c(Br)c(C(F)(F)F)nc2c1 79065525 LOYRNLPYOSJTMQ-UHFFFAOYSA-N 279.059 3.424 0 50 CGAA FC(F)(F)c1cccc(N2CC(c3ccncc3)C2)n1 71749149 QTODHTLDTWRQSH-UHFFFAOYSA-N 279.265 3.099 0 50 CGAA CCCCOc1ccc(CN2CC[C@H](N)C[C@H]2C)cc1 240551622 GUYBGSUMBRUEQS-ZBFHGGJFSA-N 276.424 3.177 0 50 CGAA C[C@@H]1[C@@H](NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CCC[C@H]1C 245285341 WMJOPLLKVCSVCU-XZBVAUNFSA-N 280.481 3.464 0 50 CGAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C[C@@H]1c1ccccc1 49581909 YOQSWKMNZBOUGT-QWHCGFSZSA-N 291.347 3.069 0 50 CGAA CCc1cc(-c2cc(OC)ccc2O)nc(N2CCCC2)n1 426544671 HWNAOCQIKIYHJT-UHFFFAOYSA-N 299.374 3.020 0 50 CGAA Cc1cc2cc(-c3nc([C@H]4CCOC4)no3)ccc2o1 96152343 KVDWCAFMNMGBHQ-NSHDSACASA-N 270.288 3.295 0 50 CGAA CCO[C@H](C)c1ccc(-c2nc(CC)n(C)n2)cc1 426701389 JAVKTKSPLJMXKE-LLVKDONJSA-N 259.353 3.142 0 50 CGAA COC(=O)c1cc(OC)cc(-c2cc(F)cc(F)c2)c1 97757334 YPYYCJSEXXQLNL-UHFFFAOYSA-N 278.254 3.427 0 50 CGAA Oc1ccc2ccccc2c1-c1nc([C@@H]2CCOC2)no1 96148812 RVTITRONLPSOKA-LLVKDONJSA-N 282.299 3.099 0 50 CGAA Cc1cccn2c(CN[C@H]3CC34CCCCC4)cnc12 623568290 WVMBVYRZUFOYLR-HNNXBMFYSA-N 269.392 3.455 0 50 CGAA CC(C)OC[n+]1cn(Cc2ccccc2)c2ccccc21 252498371 RAGHVOXUCSNBLI-UHFFFAOYSA-N 281.379 3.360 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)c1cccc(O)n1 253536979 SEFNTGZNCJFXJC-JLHYYAGUSA-N 274.364 3.210 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2C[C@@H]2C1)C1CCc2ccccc2CC1 627976039 QSYMGTUOBVEWAX-KZNAEPCWSA-N 283.415 3.486 0 50 CGAA C[C@H](NC(=O)c1cc(-c2ccncc2)[nH]n1)C1=CCCCC1 820723339 BYUHDZZFFYBCAB-LBPRGKRZSA-N 296.374 3.090 0 50 CGAA CC(C)(C)c1ccc(-n2ncnc2[C@H]2CCCO2)cc1 584894740 FMBYZGBFBHUFQT-CQSZACIVSA-N 271.364 3.416 0 50 CGAA C[C@@]1(NC(=O)c2ccn3cncc3c2)CCCCC1(F)F 1875308479 IDPKBFCNEIVYDL-CQSZACIVSA-N 293.317 3.032 0 50 CGAA FC1(F)CCN(Cc2nccc3c2CCCC3)CC1 894178469 LLPCXWAKFOJZHX-UHFFFAOYSA-N 266.335 3.192 0 50 CGAA C=CC(=O)Nc1cnc(N2CCC[C@H](CC)C2)c(C)c1 1775997692 PSEGEKYZHJTJMM-ZDUSSCGKSA-N 273.380 3.141 0 50 CGAA C=CC(=O)Nc1ccc(N2CCCC[C@H]2C)cc1C 1353215445 XLRWBZVXHXMJFJ-CYBMUJFWSA-N 258.365 3.498 0 50 CGAA COc1ccccc1[C@H](C)Nc1cc(N(C)C)ccn1 170594442 DPYRVPDZLJZJBY-LBPRGKRZSA-N 271.364 3.329 0 50 CGAA O=C(N[C@@H]1CC[C@H](c2ccc(F)cc2)C1)C1=COCCC1 280130071 ZBOLXCGMUHZMNW-XJKSGUPXSA-N 289.350 3.272 0 50 CGAA COCCNC(=O)c1ccccc1Sc1ccccc1 225417715 JMGNABUFNSSJAQ-UHFFFAOYSA-N 287.384 3.214 0 50 CGAA CC(C)[C@H]1N(C(=O)c2cn(C)nc2C(F)F)CC12CCC2 552723358 CYHNJLFSHGPUIH-GFCCVEGCSA-N 297.349 3.008 0 50 CGAA CN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1O 72115612 JVALJLIHLSJDCM-QWHCGFSZSA-N 282.771 3.107 0 50 CGAA COC[C@H](C)C1CCN(c2ccc(C(C)C)nn2)CC1 1506404820 AKGWNXXCRDLCID-ZDUSSCGKSA-N 277.412 3.099 0 50 CGAA CCN(C)c1ccnc(N[C@H](C)Cc2ccsc2)n1 1529191474 ZRIJWLFTBHKECA-LLVKDONJSA-N 276.409 3.037 0 50 CGAA Cc1cc(C)nc(CN(C)C(=O)CC2=CCCC2)c1 1857690012 RVTRVLWIZZBUQF-UHFFFAOYSA-N 258.365 3.157 0 50 CGAA Brc1cc(Br)c2cn[nH]c2c1 5613389 VISLECNHRSEMPR-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 16605489 IDSXSDKKHIFZOV-RBSFLKMASA-N 275.392 3.267 0 50 CGAA CC(C)=CCC[C@@H](C)NC[C@H]1CCCN(C(=O)C2CC2)C1 19742858 FFIUTWVRDQDEDC-HZPDHXFCSA-N 292.467 3.360 0 50 CGAA CCOC(=O)C[C@@H]1CCC[C@@H](c2ccc(N)cc2)C1 200471836 JTBAOBKMICUHPW-TZMCWYRMSA-N 261.365 3.496 0 50 CGAA CCCC[S@](=O)c1ccc(Br)cc1 151319541 AUPVQMPMAGCXGK-CYBMUJFWSA-N 261.184 3.357 0 50 CGAA CCCCn1nc(C)nc1-c1cccc(N2CCCC2=O)c1 1857682444 PVXJANRPUYNNGG-UHFFFAOYSA-N 298.390 3.180 0 50 CGAA O=c1oc2ccccc2n1Cc1c(F)cccc1Cl 360939 FQQMKEQJUGCDTM-UHFFFAOYSA-N 277.682 3.435 0 50 CGAA Cc1noc(C)c1[C@@H](C)C(=O)NC1(C)CCCCC1 225525800 WIDUUDGPSDOFRP-SNVBAGLBSA-N 264.369 3.234 0 50 CGAA CC[C@H](C)NC(=O)Nc1nc(-c2sccc2C)ns1 154228551 WJBHOZWURGTJRM-QMMMGPOBSA-N 296.421 3.495 0 50 CGAA CC1(C)C[C@H](n2c(=S)[nH]c3ccccc3c2=O)CCO1 292416 JTTYSULBQTUNBZ-SNVBAGLBSA-N 290.388 3.189 0 50 CGAA O=C(O)C=Cc1ccccc1OCCOc1ccccc1 2040762205 FOLCTCUEEBZIHZ-UHFFFAOYSA-N 284.311 3.242 0 50 CGAA C1C[C@H](c2nc([C@@H]3CCSC3)no2)[C@H]2C[C@H]2C1 2325824851 SWHIDLFGODQGPQ-ZNSHCXBVSA-N 250.367 3.194 0 50 CGAA CC(C)c1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 38340 DKFNJYHNLATGLA-AWEZNQCLSA-N 262.353 3.111 0 50 CGAA COc1ccc(Cl)cc1NCn1nnc2ccccc21 41314 JORHBZCUNYGFIZ-UHFFFAOYSA-N 288.738 3.163 0 50 CGAA Cc1nc2ccccn2c1C(=O)N[C@H](C)c1ccccc1 49349 ASMSESFSWWQWST-GFCCVEGCSA-N 279.343 3.134 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2ccc(C(=O)O)cc2)c1 65020 HSDOAEJNMRHAEL-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA COc1ccc(O[C@H](C)C(=O)N[C@H](C)c2ccccc2)cc1 119676 ACZCCNWVCRQVLB-ZIAGYGMSSA-N 299.370 3.340 0 50 CGAA Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1 191621 ROSGPBSVJLVGSP-UHFFFAOYSA-N 260.358 3.011 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 280177 IYAJNLOVCXPOFI-NSHDSACASA-N 260.318 3.039 0 50 CGAA Cc1oc2ccc(O)cc2c1C(=O)N1CCCCC1 307621 YQWJLAUBOZTYOE-UHFFFAOYSA-N 259.305 3.073 0 50 CGAA Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2 374845 KWOPDYZIGZIOLS-UHFFFAOYSA-N 258.346 3.071 0 50 CGAA CN(C(=O)n1cnc2ccccc21)c1ccccc1 551764 HTRYKZKXJBWFED-UHFFFAOYSA-N 251.289 3.141 0 50 CGAA COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1 609901 XWFHNGQRBFOHTN-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA Cc1ccc(SCCC(=O)NCc2ccccn2)cc1 802794 WKGFERZKIPQMBA-UHFFFAOYSA-N 286.400 3.189 0 50 CGAA Cc1ccccc1NC(=O)c1nnn(-c2ccccc2)c1C 2692867 CENUNGNZNJJCJR-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)c(C)c1 4838772 KDOCVAUWOURVDB-DYVFJYSZSA-N 297.354 3.470 0 50 CGAA CC1=CC[C@@]23CCCCC[C@@]2(C1)CS(=O)(=O)C3 101002650 BUWAVFMSSBOUBN-ZIAGYGMSSA-N 254.395 3.092 0 50 CGAA O=C(Cn1ccc2ccc(F)cc21)Nc1cccc(O)c1 20744605 SJUBAHSXSGVSER-UHFFFAOYSA-N 284.290 3.125 0 50 CGAA CN(C)c1noc(C2(Cc3ccccc3Cl)CC2)n1 346953401 ZAOLYQJSMDQCBA-UHFFFAOYSA-N 277.755 3.063 0 50 CGAA CC[C@H](C)[C@@H]1NC(=O)N(Cc2cccc3ccccc23)C1=O 348295794 VAOXMOUPVSOAEY-LRDDRELGSA-N 296.370 3.306 0 50 CGAA O=C(NCCO)Nc1cc(-c2ccccc2)ccc1Cl 348959031 BGRXSHPJTSLTIC-UHFFFAOYSA-N 290.750 3.121 0 50 CGAA O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1 242877 ISOSXVUVKUIPHF-UHFFFAOYSA-N 267.737 3.141 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@H]2c1cccc(F)c1F 72119430 APLSKBRXQWSRRI-JTQLQIEISA-N 291.301 3.216 0 50 CGAA O=C(N[C@H](c1ccccc1F)C1CCCC1)c1ccncn1 489685618 APEORYVVIIOUAR-INIZCTEOSA-N 299.349 3.277 0 50 CGAA Cc1cccc(CN2CC[C@@]3(CCCO3)CCC2=O)c1 71715266 ZSEIOOINVYGHKZ-QGZVFWFLSA-N 273.376 3.057 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@]3(C)CC=CC[C@]23C)cc1 45069695 JHDVUWWYNQYGJA-HOTGVXAUSA-N 291.416 3.114 0 50 CGAA O=c1c2ccccc2sn1CCn1cnc2ccccc21 95385149 KCEZJANGMKZIQQ-UHFFFAOYSA-N 295.367 3.113 0 50 CGAA c1cc2c(cc1-c1nc([C@H]3CCOC3)no1)CCCC2 96131925 DXRKRNIOEBJHLX-AWEZNQCLSA-N 270.332 3.119 0 50 CGAA Brc1cnc(Br)c2cnccc12 237968494 ISRNDMMIWGPXFH-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA COc1ccc2c(c1)OC[C@@H](Cc1cnccc1C)C2 95530803 NHVUPKZZPQVRKG-CYBMUJFWSA-N 269.344 3.192 0 50 CGAA COCc1cc(-c2ccc(OC)c3ccccc23)ncn1 97463691 RKDMIQKCLMDFGJ-UHFFFAOYSA-N 280.327 3.452 0 50 CGAA C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(C(F)(F)F)cc1 822468666 JOYCNFBWUJBJSY-IUODEOHRSA-N 298.352 3.374 0 50 CGAA CCOC(=O)c1cnc2ccc(F)cc2c1Br 47913100 LTRNAUFYDOWTMH-UHFFFAOYSA-N 298.111 3.313 0 50 CGAA in-vitro COc1ccc(CNc2cc(Cl)nc(C)n2)cc1 52835896 HDVRVAARPHOKKM-UHFFFAOYSA-N 263.728 3.059 0 50 CGAA in-vitro Cc1cc(F)ccc1CN1CCCCC[C@H]1CCO 585081339 HXJJPSRJEOXGQU-INIZCTEOSA-N 265.372 3.261 0 50 CGAA Cc1nccnc1[C@H](C)N[C@@H](C)Cc1ccccc1F 187813502 NBUKIKUDOOYSES-AAEUAGOBSA-N 273.355 3.206 0 50 CGAA CC(C)(C)c1ccc([C@H]2CCCN2C(=O)c2c[nH]nn2)cc1 194204228 JHURLDYPXVTDQT-OAHLLOKOSA-N 298.390 3.080 0 50 CGAA O=C(Cc1ccon1)N[C@@H]1CCCc2sc(Cl)cc21 579270443 DVUJEMMUUUOYRP-SNVBAGLBSA-N 296.779 3.126 0 50 CGAA CCc1noc(CN(C)c2cc(C)nc3ccccc23)n1 1506423438 WHXZCEWDVASWLG-UHFFFAOYSA-N 282.347 3.125 0 50 CGAA Cc1cccc(-c2noc([C@@H]3C[C@H]3c3cncn3C)n2)c1F 1615549257 HDFXZTCMTKRRAB-VXGBXAGGSA-N 298.321 3.189 0 50 CGAA Cc1cc(NC(=O)c2csc3ccccc23)no1 13744279 PUXOKWKLPZRBEX-UHFFFAOYSA-N 258.302 3.450 0 50 CGAA CC(C)(C)OC(=O)NCc1cccc2c1NCCC2 162510259 PVQMGMZKEAPAAN-UHFFFAOYSA-N 262.353 3.069 0 50 CGAA O=C(C[C@@H]1C[C@H]1c1ccccc1)Nc1ccnn1CC1CC1 606442366 KHWCMOYUAZRIAB-HOTGVXAUSA-N 295.386 3.425 0 50 CGAA Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1 1020521 OTMSGGRGWSIHPW-UHFFFAOYSA-N 251.264 3.113 0 50 CGAA N#Cc1c(Br)sc(Br)c1C#N 115372142 TUSNKPAYLNZNIL-UHFFFAOYSA-N 291.955 3.016 0 50 CGAA c1ccc(-c2nc(CN[C@H]3CCCOC3)cs2)cc1 236602964 OOVLQECBPWDUES-ZDUSSCGKSA-N 274.389 3.079 0 50 CGAA CC[C@@H]1COCc2nnc(-c3cc4cccc(C)c4o3)n21 2100547611 LYPPEMIBGGYAKF-GFCCVEGCSA-N 283.331 3.481 0 50 CGAA COc1ccc(NC(=O)C[C@@]23CCC[C@H]2C3)c(F)c1 2325791539 NCDJIXMLIYJHPF-BONVTDFDSA-N 263.312 3.353 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CCC[C@@H]3C[C@@H]23)cc1 2325841377 RIYWRTZWLMHJEF-TYNCELHUSA-N 259.349 3.460 0 50 CGAA O[C@@H](CNCc1cccc2ccsc12)c1ccco1 2325869888 AATKHGVWLBJSBN-ZDUSSCGKSA-N 273.357 3.318 0 50 CGAA Cc1coc(CN(CCc2ccccc2)[C@@H]2CCOC2)c1 2325870401 WGLRUTGIWIOGTE-QGZVFWFLSA-N 285.387 3.422 0 50 CGAA CC(C)c1ccccc1OCC(=O)c1ccc(O)cc1O 130916 CNYIAQKTZLOMAT-UHFFFAOYSA-N 286.327 3.483 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)NCc1ccc(Cl)cc1 408624 HYVWRJMMKPISMH-GFCCVEGCSA-N 289.762 3.424 0 50 CGAA Cc1cc(C)cc(OCC(=O)Oc2ccc(F)cc2)c1 465646 NWEJZWUYIVTKHQ-UHFFFAOYSA-N 274.291 3.427 0 50 CGAA Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1 2485037 BGJFTJXWNRNAGW-UHFFFAOYSA-N 275.308 3.388 0 50 CGAA CCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21 2721247 GBVFJZSKHGKJDN-UHFFFAOYSA-N 293.370 3.295 0 50 CGAA aggregator CC(C)COc1ccc(C(=O)NCc2ccncc2)cc1 4865893 CIRQIKUUSUWPPU-UHFFFAOYSA-N 284.359 3.046 0 50 CGAA CCC(CC)C(=O)c1c[nH]c(C(=O)N[C@H](C)CC)c1 1403957 XFWLILAFHQMQIR-SNVBAGLBSA-N 264.369 3.162 0 50 CGAA Cc1cncc(CNC(=O)N2C[C@@H](C)[C@H]2c2ccccc2)c1 134467407 GZLRIQAIVBBJFK-PBHICJAKSA-N 295.386 3.293 0 50 CGAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101706589 ZUUSYRZZBLDQTB-NUZBWSBOSA-N 289.762 3.184 0 50 CGAA COCCN(C/C=C/c1ccccc1)Cc1ccccn1 55119387 OVTIETYEXRZYEN-JXMROGBWSA-N 282.387 3.243 0 50 CGAA O=C(Nc1ccc2nc(S)[nH]c2c1)C(C1CC1)C1CC1 121796484 LADLYYMPTLWBGV-UHFFFAOYSA-N 287.388 3.226 0 50 CGAA CCCc1nnc(S)n1-c1ccccc1Cl 6391594 RPOUFZZFQOSKRG-UHFFFAOYSA-N 253.758 3.162 0 50 CGAA O=C(N[C@@H]1CCCc2cc(F)ccc21)c1ccccn1 153233352 HDFUHUBASYXPGJ-CQSZACIVSA-N 270.307 3.028 0 50 CGAA CSCCCN1CC[C@H](c2ccccc2F)C1 72475650 YBECCIKHMHZTKD-LBPRGKRZSA-N 253.386 3.368 0 50 CGAA Cc1ccc(/C=C2\C[C@@H](NCc3ccccc3)C(=O)O2)o1 71928199 UXTJIKOPUNENFZ-HTRKUNOGSA-N 283.327 3.034 0 50 CGAA O=C(c1ccnnc1)N1CCCCC[C@H]1c1ccccc1 132358511 SQHPHWKUXCQIPK-INIZCTEOSA-N 281.359 3.234 0 50 CGAA Cc1cncc(-c2nc(CN(C)[C@H](C)c3ccco3)no2)c1 450296986 HNQZTTLOUZTDHB-GFCCVEGCSA-N 298.346 3.226 0 50 CGAA c1cnc2ccc(OCc3nc(CC4CC4)no3)cc2c1 72142996 OQXHCJDVLSTNTF-UHFFFAOYSA-N 281.315 3.149 0 50 CGAA C[C@H]1[C@H](NC(=O)c2ccccc2)C[C@@H]2C[C@H]1C2(C)C 71772846 UYWLHAPTZKHACA-FAAHXZRKSA-N 257.377 3.487 0 50 CGAA CO[C@@H]1CCN(C(=O)C2(c3ccccc3)CCCCC2)C1 223774109 VBUIJWQMQYNRAK-MRXNPFEDSA-N 287.403 3.136 0 50 CGAA CC(C)c1occc1C(=O)Nc1cccc(CC(=O)O)c1 263543918 SEEJTGZGXWPCIK-UHFFFAOYSA-N 287.315 3.282 0 50 CGAA Cn1nccc1-c1nc(-c2ccc(F)cc2)cs1 426667647 UYMFGWKWZVAQTR-UHFFFAOYSA-N 259.309 3.350 0 50 CGAA C[C@@]1(C(=O)Nc2cccnc2)CCCc2ccccc21 134110709 ABOCQYUGUDXNMO-QGZVFWFLSA-N 266.344 3.314 0 50 CGAA CC(C)c1ccc([C@@H](C)CC(=O)N(C)[C@@H]2CCNC2)cc1 179063325 CLWSGJDKRPZPMK-WMLDXEAASA-N 288.435 3.124 0 50 CGAA O=C1[C@@H]2CC[C@@H](C2)N1Cc1ccc(C(F)(F)F)cc1F 95502584 AQOCMIPDFKMJBA-KCJUWKMLSA-N 287.256 3.355 0 50 CGAA COc1ccccc1OCCn1nc(C2CC2)nc1C1CC1 181721548 ZEWZFXDVUKUYGE-UHFFFAOYSA-N 299.374 3.121 0 50 CGAA Cc1cc(C)c(-c2nc([C@@H]3CCOC3)no2)c(C)c1 96138635 SNXOSUNXHUYKHK-GFCCVEGCSA-N 258.321 3.166 0 50 CGAA CCN1CC[C@@H](N(C)C(=O)Nc2ccc(C)cc2)[C@@H](C)C1 245497915 VABHHMYFXPQMHN-GOEBONIOSA-N 289.423 3.189 0 50 CGAA C[C@H]1[C@@H]2CCN(Cc3ccccc3)C[C@@]2(C)CC[C@H]1O 247979466 WOBWPNVQJOHAFG-DZJNRPSUSA-N 273.420 3.306 0 50 CGAA CNCC(F)(F)c1ncc(C(F)(F)F)cc1Cl 261494890 PYOWTFJJZRXXIW-UHFFFAOYSA-N 274.620 3.065 0 50 CGAA Cc1oc2c(c1C(=O)NCC1=CCCCC1)C(=O)CCC2 299755480 AFQCKVACMXFOFF-UHFFFAOYSA-N 287.359 3.337 0 50 CGAA CC(C)(CC(=O)O)NCc1csc(C(F)(F)F)c1 864516728 PIRGJSMUZKVIJW-UHFFFAOYSA-N 281.299 3.110 0 50 CGAA CCN(CC)[C@@H]1CCN(c2nc(C(F)(F)F)cs2)C1 269353610 KNHHCWKIXZHCDW-SECBINFHSA-N 293.358 3.082 0 50 CGAA CCOC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1C 64864359 MVTUIVLRWDMZJU-UHFFFAOYSA-N 291.738 3.359 0 50 CGAA in-vitro Cc1cnc(SCc2cc(O)nc3ccccc23)[nH]1 1875334110 YKAWEQLVOCXGRE-UHFFFAOYSA-N 271.345 3.264 0 50 CGAA CC1(C)[C@H]2CC=C(CNCc3noc(C4CC4)n3)[C@@H]1C2 952871879 DEBLLSZLBTXXBN-STQMWFEESA-N 273.380 3.029 0 50 CGAA CC1(C)C[C@@H](c2nc(-c3cnc[nH]3)no2)c2ccccc2O1 896483293 WQTSRHNAIIBMPI-LLVKDONJSA-N 296.330 3.153 0 50 CGAA FC(F)(F)c1cccc(-n2cc([C@@H]3CCCCN3)nn2)c1 899683512 JUMWEWFSGJQSET-LBPRGKRZSA-N 296.296 3.101 0 50 CGAA Brc1ccc(OC2CCOCC2)cc1 38537274 KFYXVTLWTKYPLL-UHFFFAOYSA-N 257.127 3.007 0 50 CGAA in-vitro Cc1n[nH]c(C)c1CC(=O)N1CCCC[C@H]1c1ccccc1 276290068 VMNSMHJZKLWYKL-KRWDZBQOSA-N 297.402 3.323 0 50 CGAA O=C(CC1CCC1)N1CCO[C@@H](c2cccc(Cl)c2)C1 186251122 CQORSRUTXRZZKZ-OAHLLOKOSA-N 293.794 3.430 0 50 CGAA CC(C)(C)OC(=O)N1Cc2cnc(-c3ccccc3)nc2C1 95705148 OGDDFHIGIAKGMJ-UHFFFAOYSA-N 297.358 3.394 0 50 CGAA in-vitro C[C@@H]1COCC[C@@H]1c1nc(CCCc2ccccc2)no1 194887346 JOLJXEOKIAFSAU-HIFRSBDPSA-N 286.375 3.385 0 50 CGAA CO[C@@H](COc1ccccc1-c1nc[nH]n1)C1CCCC1 663989958 SXOONYMXZGBTQR-HNNXBMFYSA-N 287.363 3.056 0 50 CGAA CN1CCc2cc(-c3ccc4occc4c3)cnc21 1875248525 VVSDTUHRYDGRMV-UHFFFAOYSA-N 250.301 3.487 0 50 CGAA Cc1csc(NC(=O)c2ccc(COC(C)C)o2)n1 12421895 JYDVDPASNMOVKW-UHFFFAOYSA-N 280.349 3.222 0 50 CGAA CCOc1ccccc1CN1CCC[C@H](CCOC)C1 214957628 FJHUXZDYRSRRRI-OAHLLOKOSA-N 277.408 3.334 0 50 CGAA O=C(O)/C=C/c1ccc(OCCc2ccccc2)cc1 4237761 RRJURNWBQNDZOJ-DHZHZOJOSA-N 268.312 3.406 0 50 CGAA C[C@@H]1SCCn2c(Cc3c[nH]c4ccccc34)nnc21 1775980583 DFLGCZPDTJGUOL-JTQLQIEISA-N 284.388 3.158 0 50 CGAA c1cnc2c(c1)nc(CC1CCCC1)n2C1CCNCC1 15774311 GIZQRXTZJPXMON-UHFFFAOYSA-N 284.407 3.089 0 50 CGAA CC(=O)Oc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1 55604 XQJWKSUZYCZAKM-UHFFFAOYSA-N 295.294 3.124 0 50 CGAA biogenic C[C@@H](C1CC1)n1cc(Nc2ncnc3c2CCCC3)cn1 681671835 DTPWXQGTEVEVTM-NSHDSACASA-N 283.379 3.267 0 50 CGAA O=C1CCCc2c(cccc2-c2cnn(C(F)(F)F)c2)N1 904867391 QSYDLPSVLKHHBS-UHFFFAOYSA-N 295.264 3.301 0 50 CGAA COC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1 6703411 PXKVPJGYNYWUFE-UHFFFAOYSA-N 289.718 3.379 0 50 CGAA COc1ccc(-c2cc(O)n(-c3ccc(OC)cc3)n2)cc1 100137267 IRVGAZGGAHJYDP-UHFFFAOYSA-N 296.326 3.262 0 50 CGAA O=C(NCCC1=CCCCC1)c1ccc2c(c1)OCO2 206448 XNXUELSPDQYQNJ-UHFFFAOYSA-N 273.332 3.036 0 50 CGAA CC(C)COc1ccc(C(=O)NCc2ccco2)cc1 460174 UHJKJLNCIDNYHH-UHFFFAOYSA-N 273.332 3.244 0 50 CGAA O=C(Nc1ncccn1)c1cc2c(s1)CCCCCC2 1054925 JXBYLGDAQBTRCU-UHFFFAOYSA-N 287.388 3.449 0 50 CGAA O=C1C(=O)N(Cc2ccccc2Cl)c2ccccc21 1793647 GXOAQYBGXKBALO-UHFFFAOYSA-N 271.703 3.070 0 50 CGAA CCOP(=O)(OCC)[C@H](c1ccco1)N(C)C(C)=O 2811096 KZWNWUDYYYPKRA-GFCCVEGCSA-N 289.268 3.023 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)NC2CCCC2)cc1C 8480580 WBYGCRRTUJESJM-CYBMUJFWSA-N 261.365 3.130 0 50 CGAA Cc1cc(C)c(C(=O)Nc2cnc3n2CCCC3)cc1C 67935314 RILOQYYBFPHQGL-UHFFFAOYSA-N 283.375 3.397 0 50 CGAA C(=C/c1ccnc(N2CCCC2)n1)\c1ccccc1 67320892 ZCSORPGDFHELNR-CMDGGOBGSA-N 251.333 3.247 0 50 CGAA CS[C@H]1CC[C@@H](NC(=O)c2c(F)ccc(F)c2F)C1 126710260 XHJHSLWTRCAELC-SFYZADRCSA-N 289.322 3.118 0 50 CGAA O=Cc1cc(OCC(F)(F)F)ccc1Br 128647166 ITUFFXPCQYWXSU-UHFFFAOYSA-N 283.043 3.203 0 50 CGAA CC/C=C/CC(=O)N1CCC[C@]2(CCCN(CC)C2)C1 71708010 BGEZZASLRQQOJO-RTRPANQVSA-N 278.440 3.067 0 50 CGAA COCc1csc(N[C@@H]2CCOc3ccccc32)n1 370552930 ZDUZZLCAWJMOGV-GFCCVEGCSA-N 276.361 3.225 0 50 CGAA COc1cc(Br)cc(F)c1Br 218959015 IMYXLFFIPUHNIC-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA O=C(NCc1ncc[nH]1)c1ccc(-c2ccccc2F)cc1 215284945 MAPUULNMQMBSEC-UHFFFAOYSA-N 295.317 3.146 0 50 CGAA Cc1cc2nc(C(C)C)cc(NCc3ccncc3)n2n1 72478135 DOIQELCQYNSAOH-UHFFFAOYSA-N 281.363 3.168 0 50 CGAA C[C@H](C(=O)N1CCc2cc(Cl)ccc21)c1ccccn1 336615878 KYTMKCBWLCYOSM-NSHDSACASA-N 286.762 3.428 0 50 CGAA CC(C)c1nc(CN(C)Cc2ccsc2)co1 216146265 GHDYBDAKDLFMJF-UHFFFAOYSA-N 250.367 3.492 0 50 CGAA O=C(C1CCCCC1)N1CC[C@@H](Oc2ccccc2)C1 225198978 VNENHISHVMOHIS-MRXNPFEDSA-N 273.376 3.247 0 50 CGAA O=C(CCc1ccccc1O)N1CC2(CCC2)[C@H]1C1CC1 291278886 ZZGFRDJEMOXYTF-QGZVFWFLSA-N 285.387 3.116 0 50 CGAA Cc1nc2c(c(-c3ccc(-n4cccn4)cc3)n1)CCC2 426428230 FOAOXRQDEDYADA-UHFFFAOYSA-N 276.343 3.126 0 50 CGAA Cc1nn(C)c2nc(N(C)Cc3ccc(F)cc3)sc12 95531586 SAFHJUWKMSXCAU-UHFFFAOYSA-N 290.367 3.114 0 50 CGAA O=c1ccc(-c2ccc(CN3CCCCC3)cc2)c[nH]1 96165394 IRBZDCZCPCZQOC-UHFFFAOYSA-N 268.360 3.028 0 50 CGAA NCCCOc1cccc(CN2CCCCCCC2)c1 149988166 KPLZORPVOZLLIE-UHFFFAOYSA-N 276.424 3.180 0 50 CGAA Cc1ccc(-c2noc(-c3c(C)cccc3C)n2)nn1 91625852 WERYVSRWIKBNLA-UHFFFAOYSA-N 266.304 3.119 0 50 CGAA OCc1ccc(-c2ncnn2CC2CCCCC2)cc1 91665572 MHLDPRYFPSTVEC-UHFFFAOYSA-N 271.364 3.018 0 50 CGAA Cc1ccc([C@@H]2CCCCN2C(=O)Cc2ccn(C)n2)cc1 181540423 ZREMRGAETLJUJS-KRWDZBQOSA-N 297.402 3.025 0 50 CGAA C[C@]1(c2nnc([C@@H]3CCOC3)o2)CCCc2ccccc21 299745028 QURILUXKCGHWEX-DYVFJYSZSA-N 284.359 3.216 0 50 CGAA Cc1ccc(OC2CN(CC[C@H]3CC3(F)F)C2)cc1 825725035 ZWCIOGIHICBMRE-LBPRGKRZSA-N 267.319 3.103 0 50 CGAA CCOC(=O)C(F)(F)c1cc(Br)ccc1C 65337131 BPPFUEMXTDPKSJ-UHFFFAOYSA-N 293.107 3.412 0 50 CGAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(Cc3ccccc3N2)C1 65337397 WOICJXSOFFVKPZ-INIZCTEOSA-N 274.364 3.034 0 50 CGAA in-vitro Cc1cc(C)n(CCCC(=O)N[C@H](C)C2=CCCCC2)n1 670451820 FUKUYHVXCROJSJ-OAHLLOKOSA-N 289.423 3.285 0 50 CGAA FC(F)c1coc(-c2ccc(O[C@@H]3CCOC3)cc2)n1 952883373 LSHFTIUMPSUSEZ-LLVKDONJSA-N 281.258 3.447 0 50 CGAA CCN(CC)c1cc(Br)ccc1C=O 36670344 AYLMNPFGQMFQOA-UHFFFAOYSA-N 256.143 3.108 0 50 CGAA in-vitro FC(F)COCCc1nc([C@H]2CCCCC2(F)F)no1 1776006886 YSDFSWAFVUTLMD-MRVPVSSYSA-N 296.264 3.187 0 50 CGAA CNc1ccc(C(=O)N[C@@H](C)c2cc(C)cc(C)c2)nc1 1565654433 FEQJXCGQSFICMB-ZDUSSCGKSA-N 283.375 3.231 0 50 CGAA COC(=O)c1ccc(OCc2ccccc2)cc1F 74937857 SLDWWTLOLSEPBL-UHFFFAOYSA-N 260.264 3.191 0 50 CGAA in-vitro COCc1cc(CN[C@@H](C)C[C@H]2CCCO2)ccc1F 170670414 YJHXHVRVCMFZRN-SWLSCSKDSA-N 281.371 3.019 0 50 CGAA CC[C@H](SC)C(=O)N=c1cc[nH]cc1-c1ccccc1 1598117789 GHPJYAMTQLUVBZ-HNNXBMFYSA-N 286.400 3.251 0 50 CGAA COc1cccc2c(N3CCC[C@H]4C[C@@H]43)ccnc12 672322497 BNVKIJKGDJPENU-FZMZJTMJSA-N 254.333 3.232 0 50 CGAA CS[C@@H](C(=O)N1CCc2ncc(C)cc21)c1ccccc1 598938024 CECWMECELJFFLN-MRXNPFEDSA-N 298.411 3.383 0 50 CGAA Cc1ccccc1[C@H](C)NC(=O)[C@@H]1CCC[C@@H](C(=O)O)C1 224572804 ZEIHVEGDQGEOHH-BFHYXJOUSA-N 289.375 3.063 0 50 CGAA C[C@@H]1CCC(C)(C)N1C(=O)Nc1ccc(F)cn1 585140893 MDEGLUSIHKYFKX-SECBINFHSA-N 251.305 3.016 0 50 CGAA O=C(O)c1coc(CN2CC3CC2(c2ccccc2)C3)c1 663318271 UZLRSMICHGNGLA-UHFFFAOYSA-N 283.327 3.099 0 50 CGAA CC(C)(C)c1csc(NC(=O)c2ccncc2)n1 407408 OAVLVWAQKVGNJC-UHFFFAOYSA-N 261.350 3.088 0 50 CGAA CC(C)(O)CCn1ccnc1-c1cccc(O)c1Cl 1857697709 JHBKLJFCCHHAKH-UHFFFAOYSA-N 280.755 3.070 0 50 CGAA CSCCCNC(=O)c1ccc2oc(C(C)C)nc2c1 12431494 VQFXQMOGDGDJSA-UHFFFAOYSA-N 292.404 3.434 0 50 CGAA OC12C[C@H]3C[C@@H](C1)CC(NC/C=C/c1ccccc1)(C3)C2 13728352 VYTXXFKDTFYBJT-CFFJQEFOSA-N 283.415 3.373 0 50 CGAA C[C@@H]1COCC[C@H]1c1noc(C23CCC(CC2)C3)n1 334148631 BIEMNGAUZKPATA-NGWKBDRKSA-N 262.353 3.041 0 50 CGAA CCc1ccc(NC(=O)CN2CCCC[C@@H]2C)cc1 6699674 OOSTVXNJUIMHFZ-ZDUSSCGKSA-N 260.381 3.062 0 50 CGAA CCCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2997617 WTXBIQZXIZYVOX-UHFFFAOYSA-N 297.420 3.086 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)NCc1cccnc1 4458527 UQAOPMFTLALTDN-UHFFFAOYSA-N 284.403 3.304 0 50 CGAA Cn1nc(-c2cccc3cccnc23)nc1C(F)(F)F 2100482543 HBCXKCXAXGVTCP-UHFFFAOYSA-N 278.237 3.049 0 50 CGAA CC(C)(C)c1ccc(OC[C@H](O)CN2CCCCC2)cc1 246408 ZFVBVEADHVLSRL-MRXNPFEDSA-N 291.435 3.210 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@H]2COc3ccccc3O2)c1 130503 FQOFYBPLTZUEJC-MRXNPFEDSA-N 283.327 3.082 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12 298869 VALUSFBVAXMEGU-GJZGRUSLSA-N 295.338 3.445 0 50 CGAA Cc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C 302523 GZDKINYEFGXWJI-UHFFFAOYSA-N 286.404 3.039 0 50 CGAA Cc1ccc(NC(=O)OCc2ccncc2)c(C)c1 397656 FQJZEDDAZLURPU-UHFFFAOYSA-N 256.305 3.447 0 50 CGAA COc1ccc(OC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 461079 SZPWKVFHJMFAFH-NSHDSACASA-N 290.290 3.207 0 50 CGAA O=C(O)c1cn(-c2ccccc2)nc1-c1cccs1 618724 JNUDFCKYNBACDY-UHFFFAOYSA-N 270.313 3.299 0 50 CGAA O=C(NCCc1ccccc1)c1cc(-c2cccs2)on1 3908456 JOUDJPWEHWHWPR-UHFFFAOYSA-N 298.367 3.376 0 50 CGAA CCN(CC)CCNC(=O)CC12CC3CC(CC(C3)C1)C2 4020712 VQFLSZYCELATFZ-UHFFFAOYSA-N 292.467 3.051 0 50 CGAA COc1ccc(C(=O)c2cc(F)cc(F)c2)cc1OC 4255039 LWILZBNVYCTPEI-UHFFFAOYSA-N 278.254 3.213 0 50 CGAA CCOC(=O)C(=O)c1ccc(Oc2ccccc2)cc1 4255813 CAQQVRYFFIRVIX-UHFFFAOYSA-N 270.284 3.225 0 50 CGAA CC[C@H](C)NCc1nc(-c2ccc(Cl)cc2)no1 4487199 JYVRTPJCFCWSIG-VIFPVBQESA-N 265.744 3.278 0 50 CGAA Cc1ccc(NC(=O)C[C@H](C)n2nc(C)nc2C)c(C)c1 8714433 IHHYGYRNUKVRNF-LBPRGKRZSA-N 286.379 3.102 0 50 CGAA C[C@]12C[C@]1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O 100017009 QXJKBPAVAHBARF-CHWSQXEVSA-N 284.142 3.283 0 50 CGAA in-vitro Cn1nc(-c2ccccc2O)nc1/C=C/c1ccccc1 107872485 SFONMRQXHOCXML-VAWYXSNFSA-N 277.327 3.358 0 50 CGAA COC[C@H](NC(=O)c1cc2cc(C)c(C)cc2o1)C1CC1 151687749 DYFRXMDXJYEXEM-AWEZNQCLSA-N 287.359 3.204 0 50 CGAA C[C@@H](c1ccccc1)n1cnnc1Cc1ccc(O)cc1 67935135 PYJCLQBJZZLDCC-ZDUSSCGKSA-N 279.343 3.184 0 50 CGAA Cc1cc(C(=O)N2C[C@@H](c3ccccc3C)C[C@H]2C)[nH]n1 121084398 LYGZEULKXPOKNW-KGLIPLIRSA-N 283.375 3.045 0 50 CGAA Cc1nc(N2CCC[C@H](c3ccn[nH]3)C2)c2ccsc2n1 67674630 VXFHFPKEYLKKMC-NSHDSACASA-N 299.403 3.107 0 50 CGAA CSC1(C(=O)N[C@@H]2CC[C@H](c3ccc(F)cc3)C2)CC1 253419791 CVIVQMGQEWMUBJ-GXTWGEPZSA-N 293.407 3.474 0 50 CGAA Cc1ccc(C)c(OC2CCN(C(=O)C(C)(C)F)CC2)c1 154549935 VKTQTUDRUDLBGG-UHFFFAOYSA-N 293.382 3.421 0 50 CGAA CCc1ccc(CN(C)[C@H](C)c2ccncn2)cc1 215335545 XYYNAORKCLHPFJ-CYBMUJFWSA-N 255.365 3.232 0 50 CGAA O=C(c1cccc2ncccc12)N1CCCC[C@H]1C(F)F 335920844 SADBSSPJWZKLOA-AWEZNQCLSA-N 290.313 3.495 0 50 CGAA CCn1c(NCc2cscn2)nc2cc(C)ccc21 159011484 VREXDISBEQDQDL-UHFFFAOYSA-N 272.377 3.433 0 50 CGAA CCOC1(C(=O)N2CCc3c(F)cccc32)CCCC1 341686419 QUSRZNJTTHGDBI-UHFFFAOYSA-N 277.339 3.064 0 50 CGAA CCOCCN1CCCC[C@@H]1c1cccc(F)c1 72137257 MASMKHSAPMVZOE-OAHLLOKOSA-N 251.345 3.389 0 50 CGAA Cc1[nH]ccc1C(=O)N[C@H](c1ccccc1)c1nccs1 176244644 CCWMUFXPLHWTET-CQSZACIVSA-N 297.383 3.299 0 50 CGAA CC(C)(C)c1csc(CNC(=O)CCC(F)(F)F)n1 80065621 GVDIAUWHDIHMGN-UHFFFAOYSA-N 294.342 3.399 0 50 CGAA CCc1cc(NC[C@@H]2CCN(c3cccc(C)c3)C2)ncn1 95365453 JCPAWNHVPUUFQV-HNNXBMFYSA-N 296.418 3.286 0 50 CGAA COc1cccc([C@H]2CCCCN2CCn2ccnc2C)c1 244811554 SGTFOBQDUYBYDL-GOSISDBHSA-N 299.418 3.427 0 50 CGAA COCOC[C@@H](C(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1CC2=O 257358852 WTTSKCGYNKBSAL-RZLSGREXSA-N 266.381 3.051 0 50 CGAA Cc1noc(C)c1CC(=O)N1CC(C)(C)[C@@H]1c1ccccc1 619055982 YDVMOQGBNFWHCR-KRWDZBQOSA-N 298.386 3.444 0 50 CGAA Cc1cnc(CN[C@H](C)c2nc(C3CCCC3)no2)s1 185307947 TYPPGQDKBAKSHI-SNVBAGLBSA-N 292.408 3.343 0 50 CGAA CCn1ccc(C(=O)NC[C@@]2(c3ccccc3)CC2(C)C)n1 299765113 WCSGGJGEMLEAAG-GOSISDBHSA-N 297.402 3.001 0 50 CGAA C=C=CCNCc1csc(COc2ccc(C)cc2)n1 585136257 YGQQHOFJPWLLCA-UHFFFAOYSA-N 286.400 3.461 0 50 CGAA CN(Cc1nnc(-c2ccccc2)o1)C(=O)C[C@H]1C=CCC1 670440817 AOOFHSDQQWZMEE-ZDUSSCGKSA-N 297.358 3.051 0 50 CGAA Cc1ccc2nc(CN(C)CC[C@@H]3CC3(F)F)[nH]c2c1 670457680 WLUDKXJRYLBJIG-LLVKDONJSA-N 279.334 3.348 0 50 CGAA Cc1cc(C)nc(CN(C)C(=O)c2ccc(Cl)cn2)c1 670458251 KPPHHNCZWKANSJ-UHFFFAOYSA-N 289.766 3.019 0 50 CGAA Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3)ccn1 952848618 JCBPMRUAGOUBHZ-UHFFFAOYSA-N 250.345 3.192 0 50 CGAA CCc1ncoc1C(=O)N(CC(C)C)c1ccc(F)cn1 1349732179 VYDFPQLTIDYDLW-UHFFFAOYSA-N 291.326 3.074 0 50 CGAA C[C@H]1C[C@H](CCNC(=O)Cc2ccccc2Cl)CCO1 273476672 FULXSKHDLJFPIW-QWHCGFSZSA-N 295.810 3.204 0 50 CGAA C[C@H]1C[C@@H](CC(=O)N2CCOC(C)(C)C2)CC(C)(C)C1 170620615 LUKBVVLZTPRKEM-KBPBESRZSA-N 281.440 3.476 0 50 CGAA C[C@@H](NCc1ncnn1-c1ccccc1)C(C)(C)C(F)F 657993852 LYFINCQUYMDSDW-LLVKDONJSA-N 294.349 3.037 0 50 CGAA CCC(CC)N1C[C@@H](O)[C@H](Cc2ccc3ccccc3n2)C1 1704354362 CRRZYICHWLGVBI-DNVCBOLYSA-N 298.430 3.259 0 50 CGAA Cc1nc(CN2CCCCc3cc(Cl)ccc32)no1 661870618 JNTMMTWDTXEJRS-UHFFFAOYSA-N 277.755 3.374 0 50 CGAA CCc1cccc2ccc(CNC[C@@H](CC)CCO)nc12 1615613920 CHVCPKZUUZHLNZ-AWEZNQCLSA-N 286.419 3.295 0 50 CGAA Fc1cc(-c2cnc3nonc3n2)c(Cl)cc1Cl 1848444055 GBTVBKBRJMWHFI-UHFFFAOYSA-N 285.065 3.126 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1CCc2ccccc21 5674118 QXYSLYJUHGGRNV-CYBMUJFWSA-N 267.328 3.043 0 50 CGAA CC(C)c1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1 12382931 WWIXECRDJYDQRR-UHFFFAOYSA-N 288.435 3.413 0 50 CGAA Cc1cccc(-c2nnc3sc(-c4cc(C)on4)nn23)c1 12390581 JIDNGPWURFPSJV-UHFFFAOYSA-N 297.343 3.125 0 50 CGAA CN(Cc1nc(-c2ccncc2)no1)[C@H]1CCC(C)(C)C1 1857671920 XCOFPHLIXAIKIU-ZDUSSCGKSA-N 286.379 3.142 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC[C@H](C2CCC2)C1 840933613 QQDOBFYQEPEJSD-NSHDSACASA-N 279.771 3.389 0 50 CGAA Cc1cc(C)nc(CN(C)Cc2ccncc2C)c1 252486857 HPMDZJCFSHCCGA-UHFFFAOYSA-N 255.365 3.034 0 50 CGAA CC(C)C[C@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 170050471 YINYIAXBMIXKKX-HZPDHXFCSA-N 274.408 3.114 0 50 CGAA CC(C)C[C@@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 170050469 YINYIAXBMIXKKX-JKSUJKDBSA-N 274.408 3.114 0 50 CGAA O=C(O)c1ccoc1CN1CCC[C@H]1c1cccs1 567241597 AOQYICKNLZAAPE-NSHDSACASA-N 277.345 3.376 0 50 CGAA FC(F)(F)[C@H]1NCCc2cc(Br)ccc21 238560287 GRMLKTARKQCXCL-VIFPVBQESA-N 280.087 3.198 0 50 CGAA O=C(O)C1(C(=O)Nc2cccc3occc23)CC2(CCC2)C1 2325788722 ZUZGOQLCBMRRJG-UHFFFAOYSA-N 299.326 3.406 0 50 CGAA O=C(COc1ccccc1Cl)NCc1ccccc1 94334 QQPSGVPXFMWHKS-UHFFFAOYSA-N 275.735 3.035 0 50 CGAA c1ccc2c(CNCc3ccc4c(c3)OCO4)c[nH]c2c1 181950 FTZCCQIQPZISNY-UHFFFAOYSA-N 280.327 3.186 0 50 CGAA Fc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1 205025 PAHNAYQYMQVANO-UHFFFAOYSA-N 284.246 3.271 0 50 CGAA Cc1ccc(N2C[C@H](c3nc4ccccc4[nH]3)CC2=O)cc1 527394 RBVKTEORPLKJBW-CYBMUJFWSA-N 291.354 3.392 0 50 CGAA COc1cc(NC(=O)c2ccc(C)cc2)cc(OC)c1 1197174 KDNPWQRWSNQBKI-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CCCC[C@@H](CC)CNS(=O)(=O)c1ccccc1 2748248 ACSJOJBMNBXQTG-CYBMUJFWSA-N 269.410 3.181 0 50 CGAA O=C(NCCSC1CCCCC1)c1ccco1 2842170 XBUCGFZAGYWXDR-UHFFFAOYSA-N 253.367 3.075 0 50 CGAA COC(=O)c1ccc(OCCOc2cccc(C)c2)cc1 2990789 JWXAGQKXLQMSBT-UHFFFAOYSA-N 286.327 3.239 0 50 CGAA COCCNCCOc1ccc(Cl)cc1C(C)(C)C 3001758 BVMHBHSMXZAVJB-UHFFFAOYSA-N 285.815 3.252 0 50 CGAA CCCCN(C[C@@H](O)COCc1ccccc1)[C@H](C)CC 239439252 ZQJUMELBXTUJIN-SJLPKXTDSA-N 293.451 3.465 0 50 CGAA CC[C@@H]1OC[C@]2(COC(C)=O)[C@@H](C)[C@@H]1C(C)=C[C@H]2C 102937801 KDPFQJIJBFXMDP-MLEONAHRSA-N 266.381 3.193 0 50 CGAA CC(C)C1=NO[C@@H](c2nc(Cc3ccccc3)no2)C1 20537583 YLEJHUMDBUZQCU-CYBMUJFWSA-N 271.320 3.134 0 50 CGAA Cc1cccc(CCN2CC[C@](O)(c3ccccc3)C2)c1 20859592 OMOCQWIOJILFQC-LJQANCHMSA-N 281.399 3.131 0 50 CGAA CC/C=C(\C)[C@H]1CC(=O)Nc2[nH]nc(-c3ccco3)c21 65503738 QBAQFHXDCMBAMA-NAZIUFLLSA-N 271.320 3.452 0 50 CGAA C1CCc2[nH]c([C@@H]3CCCN3CC3CCC3)nc2C1 328626093 DVASYAWYRKJDOC-HNNXBMFYSA-N 259.397 3.226 0 50 CGAA COC1CCC(NC[C@H]2CCO[C@@H]2c2ccccc2)CC1 328617036 CICANEYFYIHTMN-AQEOSJORSA-N 289.419 3.311 0 50 CGAA C(=C/c1cccs1)\c1ccnc(N2CCCC2)n1 67320902 HHYMKURUYMNCSB-AATRIKPKSA-N 257.362 3.309 0 50 CGAA Sc1nnc(-c2csc(-c3ccccc3)n2)o1 169416 ZBDHKQLMPKJZQB-UHFFFAOYSA-N 261.331 3.149 0 50 CGAA CC(C)c1csc(-c2nccn2CCCN(C)C)n1 67956339 BYYYDFITBOLWDS-UHFFFAOYSA-N 278.425 3.082 0 50 CGAA CCOCCC1(C(=O)Nc2ccncc2)CCCC1 124534097 JOCVSCVYWJNMBW-UHFFFAOYSA-N 262.353 3.007 0 50 CGAA Cc1ccc2oc(N3CCC[C@H]3CN3CCCC3)nc2c1 489899688 MWGKEANXXUIWGK-AWEZNQCLSA-N 285.391 3.201 0 50 CGAA Cn1cc(N[C@@H]2CCCSc3ccccc32)cn1 157365312 YIYDWXMZDFGUFF-CYBMUJFWSA-N 259.378 3.459 0 50 CGAA CC(C)CN(C/C=C/c1ccccc1)C(=O)[C@@H]1CCOC1 215621595 QZTOVXHWVOZYQT-RCMYXZNBSA-N 287.403 3.221 0 50 CGAA CC(C)c1ccccc1N(C)C(=O)[C@H]1CO[C@H](C)C1 334491412 FVEBGLBMDJNCEP-CHWSQXEVSA-N 261.365 3.198 0 50 CGAA C[C@H](CCN1CCC[C@H](c2nc[nH]n2)C1)c1ccccc1 377078959 BDVMJFFZVSMISA-ZBFHGGJFSA-N 284.407 3.178 0 50 CGAA CC[C@@H]1CN(Cc2ccc(CCC(C)(C)O)cc2)CCO1 72478126 DKGUYFMOZSAHMS-QGZVFWFLSA-N 291.435 3.001 0 50 CGAA CN(C)[C@@H]1CCN(Cc2ccc3cccc(Cl)c3n2)C1 215700670 PLIBWJQOFHXOTM-CQSZACIVSA-N 289.810 3.024 0 50 CGAA COc1ccc(F)c(F)c1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77457208 QOHRBNPANMKACL-NHCYSSNCSA-N 295.329 3.282 0 50 CGAA CCOC(=O)c1sc2ncccc2c1Br 91695857 SFDIRKDBTVHEEY-UHFFFAOYSA-N 286.150 3.236 0 50 CGAA CC(C)c1ccc([C@@H](CCO)Nc2ccncn2)cc1 91593218 LLUHBKTWVBKVOH-OAHLLOKOSA-N 271.364 3.136 0 50 CGAA CN(CCC1CCOCC1)C(=O)Nc1ccc(F)cc1 95530107 UQDLZIUOJIWWGI-UHFFFAOYSA-N 280.343 3.106 0 50 CGAA Cc1ccc(N2N[C@@](C)(CC(C)C)NC2=O)cc1C 334160429 DQGXUGRPAYIVCO-HNNXBMFYSA-N 261.369 3.100 0 50 CGAA CC[C@H](C(=O)NCc1oc2ccccc2c1C)n1cccn1 91319983 MMMJSUYJJCBFEK-CQSZACIVSA-N 297.358 3.205 0 50 CGAA Cc1cc(C(=O)NCC[C@@H]2CCCN2)c(-c2ccccc2)o1 96162483 DGQOEURUDCDIKQ-HNNXBMFYSA-N 298.386 3.127 0 50 CGAA C[C@@H]1CN(C(=O)[C@H]2CCCOC2)CC[C@@H]1c1ccccc1 246735163 HXCOQXAEQBIJIR-PVAVHDDUSA-N 287.403 3.065 0 50 CGAA CC[C@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccnn1C 252487027 HQPPKQWZZPHPOM-HNNXBMFYSA-N 298.390 3.182 0 50 CGAA C[C@H](NC(=O)Cc1ccc(O)c(F)c1)C1=CCCCC1 827989713 YNIZZQOXWRVZTE-NSHDSACASA-N 277.339 3.079 0 50 CGAA Cc1cc2cc(NC(=O)[C@@H]3CCCN(C)C3)ccc2o1 823770332 YRQDRWCMCBAESV-GFCCVEGCSA-N 272.348 3.022 0 50 CGAA CN(Cc1cccc(C(F)(F)F)c1F)CC(C)(C)CO 670473332 IAJMXGJZAAWINR-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA Cc1nccn1C[C@H]1CCCN(C2Cc3ccccc3C2)C1 670440459 QVAUEQLKRQFIPI-MRXNPFEDSA-N 295.430 3.071 0 50 CGAA c1cnc2c(Oc3ccc(-n4cncn4)cc3)nccc2c1 1875339233 XPZGQUNEOPTUJQ-UHFFFAOYSA-N 289.298 3.003 0 50 CGAA Cc1ccc(-c2ccc(C(=O)NC3(C(=O)O)CC3)cc2)cc1 952989710 UVKAEARYGZFXAX-UHFFFAOYSA-N 295.338 3.009 0 50 CGAA CC1(C)CC(C(=O)Nc2ccc(-c3nnco3)c(F)c2)C1 1776000028 HYHJKMRXNJZOOS-UHFFFAOYSA-N 289.310 3.250 0 50 CGAA Cc1ncncc1[C@@H](C)NCC1([C@@H]2CCCCO2)CCC1 631732704 ODJRAZZHADTYIV-CJNGLKHVSA-N 289.423 3.175 0 50 CGAA CCn1cc([C@@H]2CSCCN2CCSC(C)C)cn1 408519060 WKNMRFCWOOXIOQ-AWEZNQCLSA-N 299.509 3.135 0 50 CGAA C[C@H]1CC[C@@H](C)N1C(=O)N[C@H](C)c1cccc(O)c1 191077837 JOZVDNNPPLFLHI-GRYCIOLGSA-N 262.353 3.036 0 50 CGAA Cc1ccc(CNCCCCN2CCCCCC2)o1 1506404439 XWWPBMSOHDCCPS-UHFFFAOYSA-N 264.413 3.334 0 50 CGAA Cc1ccc(OC[C@H]2CCCN(CCc3ncc[nH]3)C2)cc1 1529186467 FWUYOPRJHIVUNC-INIZCTEOSA-N 299.418 3.052 0 50 CGAA Cc1nc[nH]c1CN1C[C@H](C(C)C)O[C@H](c2ccccc2)C1 1529134139 YEQAURNIKJIJRX-MSOLQXFVSA-N 299.418 3.316 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N)c1 67950 BQQUAUHNMYIQBE-UHFFFAOYSA-N 296.779 3.031 0 50 CGAA Cc1ccccc1CNC(=O)Nc1ccncc1C 121928278 KAIAQDMAPRWOPL-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CC1(C)CCc2nnc(COc3ccc(Cl)cc3)n2C1 1616038935 PIKREXCQFSWUNK-UHFFFAOYSA-N 291.782 3.483 0 50 CGAA CCNC(=O)Cc1ccc(-c2cc(C)c(O)cc2F)cc1 1772701077 JBXPXBMPEPEIED-UHFFFAOYSA-N 287.334 3.185 0 50 CGAA Clc1ccccc1N1CCN(C[C@H]2CCCCO2)CC1 20538915 CZJBWSNIYXTZRG-CQSZACIVSA-N 294.826 3.031 0 50 CGAA CC[C@]12C[C@@H]1CN(Cc1nn(C)c3cccc(Cl)c13)C2 1772819552 OUUXADOKDVQAQD-BDJLRTHQSA-N 289.810 3.459 0 50 CGAA COC(=O)c1ccc(OC(=O)Oc2ccccc2)cc1 12505618 OFTCZSGUKMVSON-UHFFFAOYSA-N 272.256 3.051 0 50 CGAA O=C(CSc1ccccc1)NCc1ccccc1F 5630649 QKEYCAFDCRSUKO-UHFFFAOYSA-N 275.348 3.234 0 50 CGAA O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1 13225992 SWHLHIOFZDCMKY-UHFFFAOYSA-N 285.734 3.328 0 50 CGAA COc1ccc(CNCc2ccc3[nH]ccc3c2)cc1 14988060 JBZDLPNNZKUPTD-UHFFFAOYSA-N 266.344 3.466 0 50 CGAA Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)no1 16603617 CDUXSEZDKDOSIJ-UHFFFAOYSA-N 274.320 3.270 0 50 CGAA CCN(CCCCO)CCCCCc1ccccc1 19143561 GZZPPOVMWQIYDY-UHFFFAOYSA-N 263.425 3.494 0 50 CGAA O[C@@H]1CCCN(CC2(c3ccccc3)CCCCC2)C1 19639168 OSZVPMQHVXZRRA-QGZVFWFLSA-N 273.420 3.345 0 50 CGAA C[C@@H](NC(=O)CSc1ccncc1)c1cccs1 19952479 UJGLJBFMSGAPJM-SNVBAGLBSA-N 278.402 3.113 0 50 CGAA O=C(Cc1cccc(F)c1F)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857687211 RFYQUPYXPSROFH-YUTCNCBUSA-N 293.357 3.450 0 50 CGAA CC(C)c1nccn1CCC(=O)NC1(C2CCC2)CCC1 458236008 KTSGNHOZPYRIFL-UHFFFAOYSA-N 289.423 3.236 0 50 CGAA CC(C)n1cccc1C(=O)N[C@@H]1CCc2c(O)cccc21 132710241 FRHVLDSHFVKXTN-CQSZACIVSA-N 284.359 3.192 0 50 CGAA CCN(CC)c1ccc(C(=O)N2CCCCC2)cc1 226543 IUBXSIQEDMRVHJ-UHFFFAOYSA-N 260.381 3.159 0 50 CGAA CC(=O)c1cccc(NC(=O)c2cc(C)c(C)o2)c1 432567 YAAWVYIHWLZORX-UHFFFAOYSA-N 257.289 3.351 0 50 CGAA O=C(Nc1ccc(C(=O)O)cc1)Nc1ccccc1F 4795741 UUQNBABLEZRWDA-UHFFFAOYSA-N 274.251 3.168 0 50 CGAA COc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1 121330 VAYAGLRWIKCXQM-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA biogenic O=C(O)c1ccc(COc2cccc(Cl)c2)o1 133381 CXZKYGFMZHJUGJ-UHFFFAOYSA-N 252.653 3.210 0 50 CGAA O=C(O)c1ccc(COc2ccc(Cl)cc2)o1 133437 MPRKNOQRXNTZGV-UHFFFAOYSA-N 252.653 3.210 0 50 CGAA CCN(CC)CC(=O)Nc1cc(Cl)ccc1Cl 152106 RUFFHEHNXUMTFZ-UHFFFAOYSA-N 275.179 3.274 0 50 CGAA Cc1ccc(S(=O)(=O)NCc2ccccc2)c(C)c1C 309255 HFTSNUGISJRGFW-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA Nc1ccccc1NC(=O)Cc1ccc(Cl)cc1 389099 YSKSYRSFHAJZHC-UHFFFAOYSA-N 260.724 3.103 0 50 CGAA c1ccc(-c2nnc(-c3nnc(-c4ccccc4)o3)o2)cc1 440659 UIOOTRTXMHTXGK-UHFFFAOYSA-N 290.282 3.454 0 50 CGAA Cc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)c(C)c1 2838486 PWKPIIZUYTVOCN-CQSZACIVSA-N 296.370 3.119 0 50 CGAA COc1ccc(C)cc1-n1c(C)nc2ccccc2c1=O 2870763 RAQDIMRCHRJPSP-UHFFFAOYSA-N 280.327 3.011 0 50 CGAA CC(C)(C)C1=CC=Nn2c(nnc2-c2ccncc2)S1 4512837 QVUQFDNMLWPXSS-UHFFFAOYSA-N 285.376 3.210 0 50 CGAA COc1ccc(-c2noc(CC(C)(C)C)n2)cc1OC 6697320 OVPTVZPAYSWGID-UHFFFAOYSA-N 276.336 3.342 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2)cc1 6699062 NPBZVXDJJNCFCX-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA Cc1ccc(NC(=O)[C@@H](C)Cn2nc(C)cc2C)c(C)c1 8714400 PRXFXJPROLVUHD-ZDUSSCGKSA-N 285.391 3.392 0 50 CGAA CCN1CCC(CN(C)Cc2ccnc3ccccc23)CC1 20272167 OARBPOFCFGYXDI-UHFFFAOYSA-N 297.446 3.399 0 50 CGAA CN(Cc1c(F)cccc1F)C[C@H](O)c1ccccc1 23280090 YFXIZBXBZORXBP-INIZCTEOSA-N 277.314 3.130 0 50 CGAA CCN(C)C[C@H]1CCN(CCSC2CCCCC2)C1 240540904 GQDCJAMDGIUEGF-OAHLLOKOSA-N 284.513 3.326 0 50 CGAA COc1cccc(CNc2ccc3[nH]ncc3c2)c1OC 23282527 YVGCKBDDQAEABY-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA O=C(NCc1ccco1)c1ccc([C@@H]2CCCO2)s1 20907898 KIFWCDNVJSETJY-NSHDSACASA-N 277.345 3.123 0 50 CGAA C/C=C(\C)c1nc(Cc2ccc(OC)c(OC)c2)no1 121498593 PEJNBNMUAGVPEU-BJMVGYQFSA-N 274.320 3.101 0 50 CGAA CCc1nc(C)c(CN(C[C@@H]2CCCO2)C2CCCC2)o1 428242062 FCGMIPJUQFZLRT-HNNXBMFYSA-N 292.423 3.469 0 50 CGAA COc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1 62058 ASDRGEKUFQCMBN-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA biogenic CC(C)C(NC(=O)c1ccc(Cn2ccnc2)cc1)C(C)C 38849202 XZTWNUXRVLQUGH-UHFFFAOYSA-N 299.418 3.342 0 50 CGAA C[C@H]1CN(c2ncc(C(F)(F)F)s2)CC2(CCC2)O1 335429678 MJTMWCZGPCVDMS-QMMMGPOBSA-N 292.326 3.310 0 50 CGAA O=C(C1CCC1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 72477553 LOKZOAWFCSFSRR-CQSZACIVSA-N 287.338 3.166 0 50 CGAA c1ccc(OCc2csc(CNc3ncncn3)c2)cc1 223162403 GBGVAGNTEMDXQK-UHFFFAOYSA-N 298.371 3.124 0 50 CGAA O=C(NCc1ccc2sccc2c1)[C@H]1CCC[C@H](O)C1 222852246 VSLKIPGAXDCVQZ-KBPBESRZSA-N 289.400 3.069 0 50 CGAA CCC[C@@H]1CCCCN1C(=O)c1ccc(C(=O)O)cc1F 263537713 PIGRYXPRQLPJLZ-GFCCVEGCSA-N 293.338 3.319 0 50 CGAA CC(C)c1cc(-c2nc(COc3ccccc3)no2)nn1C 178203434 PHSYAEHBJFCXCU-UHFFFAOYSA-N 298.346 3.173 0 50 CGAA Clc1ccc(CN2CCCC3(CCOCC3)C2)o1 335944966 NMXUVIRKYOCSRI-UHFFFAOYSA-N 269.772 3.326 0 50 CGAA Cc1ccccc1CC1(NC(=O)c2ccn(C)c2C)CC1 426711512 VFKIPMKKUBQLGI-UHFFFAOYSA-N 282.387 3.147 0 50 CGAA O=C(O)Cc1cc(Cl)c(OC(F)F)c(Cl)c1 263624979 VSWADFWFIGGGFL-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA COc1cc(C)cc(OC)c1-c1ccnn1C(C)C 824539559 QHQZJDMGPOCXEL-UHFFFAOYSA-N 260.337 3.457 0 50 CGAA Cc1ccccc1OC[C@@H]1CCCN(CCc2ncc[nH]2)C1 670462173 IIVSLXTUVQIOQD-MRXNPFEDSA-N 299.418 3.052 0 50 CGAA Cc1noc(C)c1-c1ccc(OC[C@@H]2C[N@@]2CC2CC2)cc1 1875380890 DGKNTPGKWZEINZ-OXJNMPFZSA-N 298.386 3.431 0 50 CGAA CC(C)c1nsc(NCc2nc3cnccc3s2)n1 1164138374 VVXXPWHMYORDDH-UHFFFAOYSA-N 291.405 3.278 0 50 CGAA C[C@@H](C[C@H](C)SC1CCCC1)NCCn1ccnc1 888098162 CBSLIQLVFRXLFQ-KBPBESRZSA-N 281.469 3.316 0 50 CGAA c1nc(C2CCN(Cc3cnc(C4CC4)o3)CC2)cs1 888100595 OQEFKUARRZPPBG-UHFFFAOYSA-N 289.404 3.388 0 50 CGAA CCn1ccnc1[C@H]1OCC[C@@H]1N[C@@H](C)CCC=C(C)C 275726453 ZJGJJRBSSCKHDQ-JYJNAYRXSA-N 291.439 3.458 0 50 CGAA CCO[C@@H]1C[C@H](N(C)C(=O)CC2CCCC2)C1(C)C 170636696 LRFAPZCWIMEYMN-UONOGXRCSA-N 267.413 3.229 0 50 CGAA CO[C@@H]1CCCC[C@H]1OC(=O)CC1=CCCCC1 170622416 ICGSKBIQAGFVMO-ZIAGYGMSSA-N 252.354 3.378 0 50 CGAA O=C(C[C@H]1C=CCC1)N(c1ccccc1)[C@@H]1CCOC1 170612115 YBWWHFFJTNWJDS-GOEBONIOSA-N 271.360 3.165 0 50 CGAA COc1cccc(CN[C@](C)(CO)C2CCCCC2)c1F 192687563 OJPGBIDFQPBCKF-QGZVFWFLSA-N 295.398 3.255 0 50 CGAA Cc1ccsc1-c1cccc2c1C[C@@H](C)NC2=O 649441321 ZRRUIBRPQRIEEJ-SNVBAGLBSA-N 257.358 3.398 0 50 CGAA Nc1nc(-c2ccccc2Br)cs1 522028 HBAOQMFTWSDKDV-UHFFFAOYSA-N 255.140 3.155 0 50 CGAA in-vitro Cc1nn2cccnc2c1-c1cc(Cl)c(O)cc1F 1772805152 ILJYINZUBLTGOY-UHFFFAOYSA-N 277.686 3.203 0 50 CGAA CC(C)CNC(=O)CSc1ccc2ccccc2n1 5626962 WMJHTOXLTHIJFS-UHFFFAOYSA-N 274.389 3.099 0 50 CGAA CCOc1ccc(Nc2nc(C(C)C)cc(=O)[nH]2)cc1 13637051 CMXBFFSZQWLDEV-UHFFFAOYSA-N 273.336 3.036 0 50 CGAA O=C(CCSCc1ccccc1)Nc1cccnc1 13687965 IQVIBSUVXWBMEX-UHFFFAOYSA-N 272.373 3.344 0 50 CGAA Cn1ccc2cc(-c3nccn3C[C@@H]3CCOC3)ccc21 1857727081 KGEFVBWFGOZDEO-ZDUSSCGKSA-N 281.359 3.078 0 50 CGAA Cn1cncc1CCCOc1cccc(C2CC2)c1F 2325787121 CNSKVYXXVJCNGB-UHFFFAOYSA-N 274.339 3.448 0 50 CGAA CN1CCN(c2ccc(-c3cccc4[nH]ncc34)cc2)C1=O 2325861464 QOYMEYLGYOXQLQ-UHFFFAOYSA-N 292.342 3.102 0 50 CGAA Cc1ccc2nc(-c3cccc(F)c3)oc(=O)c2c1 138870 CAKKLFJMSFOJFC-UHFFFAOYSA-N 255.248 3.303 0 50 CGAA O=C(COc1ccc(F)cc1F)Nc1ccc(F)cc1 191592 NIKFSXLMWOYMRK-UHFFFAOYSA-N 281.233 3.121 0 50 CGAA COc1ccc(NC(=O)c2c(F)cccc2OC)cc1 409505 KLDUUEVMYHERET-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1cc(C)c(CSc2nnc(N)s2)c(C)c1 460282 QSMSYOBOVJEIPH-UHFFFAOYSA-N 265.407 3.338 0 50 CGAA Cc1nnc(Nc2cccc(O)c2)c2ccccc12 1301037 RKHOJNSWFQHEBB-UHFFFAOYSA-N 251.289 3.387 0 50 CGAA Cc1cccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1 2585832 XICHKLMIOJEDAM-GFCCVEGCSA-N 279.336 3.036 0 50 CGAA Cc1ccc(NC(=O)C[C@@H](C)n2nc(C)cc2C)cc1 7616298 CQCKWXAADTYXTQ-CQSZACIVSA-N 271.364 3.398 0 50 CGAA Cc1ccc(C)c(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c1 20398993 DLXDYVNISRTDBU-CQSZACIVSA-N 296.370 3.060 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccoc1 229577402 HLKKVJBDOGFYHB-XJKCOSOUSA-N 285.343 3.270 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1noc(C2CCCC2)n1 65525611 COZIWOJPTOGCTB-LLVKDONJSA-N 281.400 3.020 0 50 CGAA Cc1ccc(SCc2nn(C)c(Cl)c2C=O)cc1 167936 YIVAUKVUAKSWAC-UHFFFAOYSA-N 280.780 3.487 0 50 CGAA CS[C@@H]1CCCC[C@@H]1N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 300412220 SAPJVVHQMZAWJD-XVIXHAIJSA-N 269.454 3.064 0 50 CGAA CC1(C)C[C@@H]1C(=O)Nc1ccc2c(c1)CN(CC(F)F)C2 253397185 WPBKLNXGMGQPRT-CYBMUJFWSA-N 294.345 3.252 0 50 CGAA CCc1nnc(C)cc1C(=O)N[C@H]1C[C@H]1C1CCCCC1 332901025 OHVNFWRISCOETJ-BBRMVZONSA-N 287.407 3.046 0 50 CGAA C[C@@H]1CCN(C(=O)c2csc([C@@H]3CCCO3)n2)[C@H](C)C1 152996958 WDIUWKPYLYUQOM-WZRBSPASSA-N 294.420 3.255 0 50 CGAA CCCOc1cccc(NC(=O)c2cnn3c2CCCC3)c1 126217345 PRSQKOTZVVMJLG-UHFFFAOYSA-N 299.374 3.261 0 50 CGAA Cc1ccc2ncc(CN[C@@H]3CCC[C@H]3CCO)cc2c1 411654235 XIAQNAZUSSTQOD-DOTOQJQBSA-N 284.403 3.184 0 50 CGAA COCCC(=O)N1CCC(Sc2cccc(C)c2)CC1 77427059 LGABPGNPJKUOPL-UHFFFAOYSA-N 293.432 3.115 0 50 CGAA CS[C@@H](C)CCN1CCC(OCc2cccnc2)CC1 72162787 ATHHEAUNLXEJJQ-AWEZNQCLSA-N 294.464 3.204 0 50 CGAA CCCN(CCOC)Cc1ccc(C)c2ncccc12 219288412 CNVFLVIFDQNCKD-UHFFFAOYSA-N 272.392 3.402 0 50 CGAA O=C(NC[C@@H]1CCOC1)c1cccc(Oc2ccccc2)c1 41375840 HTMILVSVKVWZNJ-AWEZNQCLSA-N 297.354 3.245 0 50 CGAA CCc1nc(N2CCCC2)c2cc(CC)sc2n1 41090134 YYBMOLSIHILDDX-UHFFFAOYSA-N 261.394 3.416 0 50 CGAA Cc1c(Cl)cccc1-c1ccc(/C=C/C(N)=O)o1 226256707 YHHLDVILDXCLRZ-SOFGYWHQSA-N 261.708 3.407 0 50 CGAA Brc1cncc(CNCCc2cccs2)c1 160559103 FNXOGJKOSYDFKB-UHFFFAOYSA-N 297.221 3.238 0 50 CGAA COCc1nc2ccc(NC(=O)c3cccs3)cc2[nH]1 44921446 NFWZBPQFCNYFLM-UHFFFAOYSA-N 287.344 3.023 0 50 CGAA CC[C@H](NC(=O)c1noc2c1CCCC2)c1cccs1 331613133 FKHLOYGRBPWKCF-NSHDSACASA-N 290.388 3.496 0 50 CGAA CCc1csc(CNC(=O)[C@H]2C(C)=C2c2ccccc2)n1 244633382 GCADLDSZGQLFLP-INIZCTEOSA-N 298.411 3.425 0 50 CGAA CC[C@@H](NC(=O)c1ccc(O)cc1F)c1cc(C)ccn1 534666108 GJJRFWQFTLYHJX-CQSZACIVSA-N 288.322 3.116 0 50 CGAA CCN(Cc1ccc(C)o1)C(=O)NCCSC(C)C 534586829 TXDIDUNTFYANGI-UHFFFAOYSA-N 284.425 3.261 0 50 CGAA Fc1cc(F)cc(C2(N[C@H]3CCSC3)CC2)c1 584892184 KZPGYOZQFUCNFT-LBPRGKRZSA-N 255.333 3.049 0 50 CGAA CC(C)COc1cc(Br)cc(C(=O)O)c1 65337000 RSRVOTBVNZYOKD-UHFFFAOYSA-N 273.126 3.182 0 50 CGAA in-vitro C[C@H]([C@@H](C(=O)O)c1ccc(F)cc1)C(F)(F)F 165603533 CPHKTVAHSGWUHY-HZGVNTEJSA-N 250.191 3.192 0 50 CGAA O=C(NCc1cccnc1)c1cc(-c2ccccc2)co1 1875342154 AJAWXKOUGIOYPJ-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA c1ccc(-c2cccc(OC[C@H]3C[N@]3C3CCC3)c2)nc1 1875380220 ITACQWLCHGPQPU-OXQOHEQNSA-N 280.371 3.364 0 50 CGAA C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccncc2)nc1 1875307212 XVLUUTVXBPSSDK-BBRMVZONSA-N 295.386 3.452 0 50 CGAA CCc1nc2cc(NC(=O)[C@H](C)SC)ccc2n1CC 952983559 PIIVSFMCGIEMIY-JTQLQIEISA-N 291.420 3.309 0 50 CGAA CC(C)(C)OC(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1CC(=O)O 958528411 OGLRQNJLCJQHBH-TUAOUCFPSA-N 283.368 3.029 0 50 CGAA C=CC(=O)N(c1cccc2cccnc12)C1CCC1 888102199 OYNXGNWMTBPSMH-UHFFFAOYSA-N 252.317 3.306 0 50 CGAA C[C@@H]1CC(CNC(=O)c2coc3ccccc23)C[C@@H](C)O1 281405310 WOVDXMYQWKXWSX-VXGBXAGGSA-N 287.359 3.366 0 50 CGAA O=C(CC[C@@H]1CCCCO1)N1CC[C@@H](c2ccccc2)C1 110258423 PDRACUMSFURUON-SJORKVTESA-N 287.403 3.352 0 50 CGAA O=C(Nc1nccs1)c1cc(O)c2ccccc2c1 225400768 VBTKXMXJVADRBD-UHFFFAOYSA-N 270.313 3.254 0 50 CGAA Cc1ccc(CNc2cnc(Br)cn2)s1 225641100 CNSVXSFWFZMQSH-UHFFFAOYSA-N 284.182 3.221 0 50 CGAA O=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1 369153 DXDYJYNATMSOPE-CMDGGOBGSA-N 298.411 3.110 0 50 CGAA CSc1cccc(CNc2ncc(F)c(N(C)C)n2)c1 1704325349 KMRVNAXHLUZJTK-UHFFFAOYSA-N 292.383 3.016 0 50 CGAA CCc1cc(CN(C)c2nc(C)nc3sccc23)on1 1772707019 YSYKGICDODDMCB-UHFFFAOYSA-N 288.376 3.187 0 50 CGAA CCCCc1nnc(NC(=O)c2sc(C)nc2C)s1 5183499 BTKAUJOHASRONW-UHFFFAOYSA-N 296.421 3.206 0 50 CGAA Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)on1 5006659 GPFYQGXIZIEZTE-UHFFFAOYSA-N 286.209 3.134 0 50 CGAA Cc1ccc(-c2cc(-c3ccccc3O)nc(NN)n2)cc1 5008571 SWPPXDMWGITSOS-UHFFFAOYSA-N 292.342 3.110 0 50 CGAA CC(C)CNS(=O)(=O)Cc1ccc(Cl)cc1Cl 12382298 DHZATHQPGNMYQK-UHFFFAOYSA-N 296.219 3.069 0 50 CGAA CC(C)COc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1 16604397 YHFDDFHPRRUNFH-CZUORRHYSA-N 291.391 3.019 0 50 CGAA O=C(O)/C(F)=C/c1ccc(F)c(C(F)(F)F)c1 166530458 LAMSHLIGIFXYJZ-YWEYNIOJSA-N 252.138 3.240 0 50 CGAA CCOC[C@@H]1CCN(c2ncnc3sc(CC)cc23)C1 301488254 JFALJMMLDKLHKN-LLVKDONJSA-N 291.420 3.117 0 50 CGAA CCc1cc(NCCC[C@H]2CCCC[C@@H]2O)nc(C)n1 302107596 SMWFVNNJKBEKNS-HIFRSBDPSA-N 277.412 3.091 0 50 CGAA COc1cc(C)ccc1CNC(=O)c1[nH]ccc1C1CC1 457637044 LAYJCTMZHZHIED-UHFFFAOYSA-N 284.359 3.139 0 50 CGAA CC(C)c1cc(C(=O)N[C@H](c2ccccn2)C(C)C)no1 764021320 ZAAAMZCZADFVQX-HNNXBMFYSA-N 287.363 3.320 0 50 CGAA CC1(CCC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CC1 929869781 WSEQHIPCRGWVSB-HNNXBMFYSA-N 291.366 3.306 0 50 CGAA O=C(O)c1ccccc1SCc1ccc2c(c1)OCO2 271814 DWPSVPGCPOWNJN-UHFFFAOYSA-N 288.324 3.406 0 50 CGAA CC(C)c1nc(CN(C)Cc2cccnc2)cs1 77391461 DYDKKIJSIIWHCB-UHFFFAOYSA-N 261.394 3.294 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)cc1 2325863615 PYZSCGLDGUXXMQ-YCPHGPKFSA-N 271.408 3.116 0 50 CGAA CC(C)(C)[C@@H]1CC[C@H](NC[C@@H]2[C@@H]3CCOC[C@H]32)C1 2325875280 LYEZVMUXTGIQCX-GZBLMMOJSA-N 251.414 3.073 0 50 CGAA C[C@@H]1CCC[C@H](n2cc(C(=O)c3ccc(F)cc3)nn2)C1 2325878433 OYUFXGIVQJREFM-RISCZKNCSA-N 287.338 3.399 0 50 CGAA CC[C@@H](c1nc(Cc2ccc(F)cc2C)no1)N(C)C 952876353 NXNDALWNNKMQAQ-ZDUSSCGKSA-N 277.343 3.121 0 50 CGAA CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1 110525 KMQIYGBEGPWIJH-UHFFFAOYSA-N 267.284 3.254 0 50 CGAA COc1cccc(CCN[C@H]2CCc3ccccc3C2)c1 212453 KXCWAVCUPICGCM-SFHVURJKSA-N 281.399 3.385 0 50 CGAA O=C(OCc1ccc(F)cc1)c1cc2ccccc2oc1=O 621174 VWSXFTHODNWAMN-UHFFFAOYSA-N 298.269 3.289 0 50 CGAA CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(Cl)c1 2383259 YCYVEJKHHUUACO-HIFRSBDPSA-N 267.800 3.279 0 50 CGAA Cc1cc(OCn2nc(C)c(N)c2C)ccc1Cl 2535078 NXNRBAPYAGRIGW-UHFFFAOYSA-N 265.744 3.080 0 50 CGAA CC(C)NCCOCCSc1ccc(Cl)cc1 3001138 LIAIKEXLWCJQDH-UHFFFAOYSA-N 273.829 3.447 0 50 CGAA CN(C)CCOC(=O)Nc1cccc(Cl)c1Cl 4774901 MLPBADJKOWVTQY-UHFFFAOYSA-N 277.151 3.104 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1Cl 4795517 GWTZBHJKEUEFMK-NXEZZACHSA-N 281.739 3.170 0 50 CGAA Cc1ccc(OCCOCCN2CCC(C)CC2)c(C)c1 6189788 UWRMQWQDVRQUTR-UHFFFAOYSA-N 291.435 3.431 0 50 CGAA COCc1cccc(NC(=O)Cc2ccc(F)cc2)c1 25821864 WIQMWCSHJFRHMP-UHFFFAOYSA-N 273.307 3.153 0 50 CGAA COc1ccc(-c2ccccc2OCCn2ccnc2)cn1 65387388 XGUCBZXGGREPDW-UHFFFAOYSA-N 295.342 3.033 0 50 CGAA COc1ccc(Br)c2cc(C=O)oc12 137424524 QZCWXIZHVXSTBB-UHFFFAOYSA-N 255.067 3.016 0 50 CGAA CC[C@H](C)C(=O)N[C@@H](C)[C@H]1CCN(Cc2ccccc2)C1 352597438 IUUMEAJQFVGVKG-ZOBUZTSGSA-N 288.435 3.059 0 50 CGAA COc1cc(C(F)(F)F)ccc1C1CCNCC1 143222647 SYDHPEWKTUGGOL-UHFFFAOYSA-N 259.271 3.181 0 50 CGAA Clc1ccc(-c2nc(-c3cccnc3)no2)cc1 199373 ZVPZQVHZJUATCE-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA COc1ccc(Cn2cnc3c(N)c(C)c(C)cc32)cc1 1388567 ABQAUJHEEJDWTA-UHFFFAOYSA-N 281.359 3.292 0 50 CGAA COC[C@H]1CCN(Cc2cnc(-c3ccccc3)s2)C1 215139805 FMDACJJIDYHXOI-ZDUSSCGKSA-N 288.416 3.278 0 50 CGAA O=C(O)C[C@H]1CCCN(c2nc3cc(Cl)ccc3o2)C1 34924877 DZFLGFKFCANZLM-SECBINFHSA-N 294.738 3.172 0 50 CGAA N=C(O)C[C@H]1CCCCN1C(=O)c1cnc2ccccc2c1 334751174 OBHZUIZUBFBSQZ-CQSZACIVSA-N 297.358 3.155 0 50 CGAA N[C@H](C(=O)O)c1ccc(SCc2ccccc2)cc1 228984186 FUXOGTRQIOTEEA-AWEZNQCLSA-N 273.357 3.063 0 50 CGAA Cc1cn2cc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)ccc2n1 82160907 FLYIUJLNPJLSPM-GJZGRUSLSA-N 297.402 3.295 0 50 CGAA CCOC(=O)NCCCCNC(CC)(CC)CC 96027385 NBJSLCARBHPKSM-UHFFFAOYSA-N 258.406 3.071 0 50 CGAA Cc1ccc2[nH]c(=O)cc(C(=O)N3CCCCCCC3)c2c1 97468395 JVQHGUQALUQBDD-UHFFFAOYSA-N 298.386 3.243 0 50 CGAA COCC1(CNC(=O)CCc2cc(C)cc(C)c2)CCC1 337151216 JPRWWNSCNALVOF-UHFFFAOYSA-N 289.419 3.169 0 50 CGAA O=C(c1cccc(-c2cn[nH]c2)c1)N1CCC2(CCCC2)C1 584885229 QMNPGJCMLVMYTB-UHFFFAOYSA-N 295.386 3.483 0 50 CGAA CC(=O)NC(C)(C)C[C@@H](C)NCc1cnc2ccccc2c1 584889592 DDQFOGLNKDKDQA-CYBMUJFWSA-N 299.418 3.018 0 50 CGAA S=C(NCCSc1ccc(Cl)cc1)NC1CC1 2330271 RTNVXCXHFSZDOA-UHFFFAOYSA-N 286.853 3.059 0 50 CGAA CN(C)C(=O)c1cccc(-c2cccc3c2CCOC3)c1 1875292023 UEBBUWLWCBRICE-UHFFFAOYSA-N 281.355 3.128 0 50 CGAA O=C(Nc1ccccc1N1CCCC1)c1ccco1 17724476 IZTXQKTYAILAOU-UHFFFAOYSA-N 256.305 3.132 0 50 CGAA CC(C)(C)OC(=O)N1CCC(C2CCC(=O)CC2)CC1 217761350 MYBZSRFHONUPLY-UHFFFAOYSA-N 281.396 3.393 0 50 CGAA COC1CCN(c2cc(-c3ccccc3)ccn2)CC1 408518476 JTWNCILUOPNTHG-UHFFFAOYSA-N 268.360 3.364 0 50 CGAA CCN(CCN[C@@H](C)c1ccc2ccccc2n1)C1CC1 170669944 XDUABQPQNAFBPG-AWEZNQCLSA-N 283.419 3.370 0 50 CGAA CCn1ncc(C)c1NC(=O)N1Cc2ccccc2C[C@@H]1C 667815584 WDYIKDSEODPAFZ-ZDUSSCGKSA-N 298.390 3.190 0 50 CGAA CCCc1nc(C)cc(-c2cccc(CC(=O)O)c2)n1 1857734258 GRDHQRLQPSKUHB-UHFFFAOYSA-N 270.332 3.032 0 50 CGAA Oc1nncc(NCC2(C3CCC3)CCC2)c1Cl 413346003 YYUHXDCPMVMKRE-UHFFFAOYSA-N 267.760 3.218 0 50 CGAA CCC[C@@H](NC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2)c1ccccc1 110681109 ITRBNPPOBCPGRW-KLHDSHLOSA-N 288.391 3.147 0 50 CGAA O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)on1 25758313 GYGRZIHMRZATQY-UHFFFAOYSA-N 276.050 3.486 0 50 CGAA in-vitro CC[C@H](OC(C)C)c1nnc2n1-c1ccccc1CC2 1772703161 YKYDCLWDWSIDJN-AWEZNQCLSA-N 271.364 3.242 0 50 CGAA O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1 5848825 IZEIGTLVMJBUQC-UHFFFAOYSA-N 290.775 3.467 0 50 CGAA COCCOc1ccc(NC(=O)c2ccccc2F)cc1 14646449 HUMWYDBHCBINKR-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA COc1cccc(C(=O)[C@H]2CCCN(C3CCC3)C2)c1 14967203 PHYMOCXBGILPDH-AWEZNQCLSA-N 273.376 3.142 0 50 CGAA CC[C@@H](C)c1ncncc1NC(=O)OC(C)(C)C 169725186 LLWCEIJADTYREV-SECBINFHSA-N 251.330 3.337 0 50 CGAA Cc1csc(C(=O)N[C@@H](CC(=O)O)c2cccs2)c1 379234040 UCPMLPSILQQVAB-VIFPVBQESA-N 295.385 3.064 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2ccsc2C(=O)O)on1 574763200 NBBITFFDDDMSLE-LLVKDONJSA-N 292.360 3.080 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)c1 94633 YIOVPOQGAMVRJZ-AWEZNQCLSA-N 287.359 3.200 0 50 CGAA CC(C)c1nccnc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 906444659 ZHTMDDMKGLAXIC-AVGNSLFASA-N 273.380 3.365 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2F)cc1 101359 PXFIPZIRVNEBFU-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 130308 OMMRROUCSIQTHV-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA C[C@H](Cc1ccc(F)cc1)N(CCO)Cc1ccccc1 213523 SSAOAMRQNCTGDM-OAHLLOKOSA-N 287.378 3.251 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1cc(C)ccn1 235467 XXZBPFPADAXGDM-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA CC12C[C@@H]3C[C@H](C1)CC(NC(=O)c1ccccn1)(C3)C2 246675 AEGJQTHYMDTESL-ZPVISIIKSA-N 270.376 3.170 0 50 CGAA O=C(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1 508367 YKZILFIZUSNMFV-UHFFFAOYSA-N 296.823 3.277 0 50 CGAA O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2 1054318 HIKOKGGPEQBCJX-UHFFFAOYSA-N 281.311 3.156 0 50 CGAA CCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1 1797604 MUDQHAUIWLIEBY-UHFFFAOYSA-N 294.306 3.423 0 50 CGAA biogenic COc1ccc(CCNCCc2ccccc2)cc1OC 3607420 KCOKWUVYKBPATN-UHFFFAOYSA-N 285.387 3.079 0 50 CGAA CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@H](O)CNC1CCCC1 4320509 HHPXYCVBIPXNRJ-AAJLLMFJSA-N 295.467 3.111 0 50 CGAA CC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1C 6702436 IIPDBLQZGRKJEV-ZDUSSCGKSA-N 296.370 3.444 0 50 CGAA CC(C)c1c(C(=O)O)cnn1-c1ccc(Cl)cc1 6773602 WZXHVMZFVCBILW-UHFFFAOYSA-N 264.712 3.347 0 50 CGAA CC[C@@H](Oc1ccccc1F)C(=O)NC1CCCCC1 8558248 GRIGSUHFLIYVII-CQSZACIVSA-N 279.355 3.432 0 50 CGAA Cc1ccc2c(O)c(CN3CCCC3)c(C)nc2c1C 8714064 MWIBNEMXTPEKAQ-UHFFFAOYSA-N 270.376 3.461 0 50 CGAA Cc1cccc2ncnc(N[C@@H]3CCCc4nn(C)cc43)c12 282204069 IJJMMZDTAFBETD-CYBMUJFWSA-N 293.374 3.161 0 50 CGAA CCN1CCN(CCCSc2ccc(C)cc2)CC1 20389911 YYHGBOOPUUAKJE-UHFFFAOYSA-N 278.465 3.115 0 50 CGAA Cc1ccc2nc(Sc3ccc(C=O)o3)[nH]c2c1 9187426 SMYSLMXDOBVUIC-UHFFFAOYSA-N 258.302 3.428 0 50 CGAA Cc1nc(C(=O)N(C)CCn2ccc3ccccc32)cs1 65405265 TYFRUCWNXHVUSN-UHFFFAOYSA-N 299.399 3.178 0 50 CGAA CCOc1ncccc1-c1ccc2nc([C@H](C)O)[nH]c2c1 67805502 PDNHNWWEBZXWHU-JTQLQIEISA-N 283.331 3.077 0 50 CGAA CCCN(C[C@H]1CCCCO1)C(=O)Nc1ccc(C)cn1 122170824 YASWLOURTJKLMW-CQSZACIVSA-N 291.395 3.203 0 50 CGAA c1ccc(-c2cc3c(N[C@H]4CCOC4)ncnc3o2)cc1 252537683 MAKHGTOLMLIWPR-LBPRGKRZSA-N 281.315 3.091 0 50 CGAA c1ccc([C@H]2OCC[C@@H]2CNCc2cncs2)cc1 328619506 FXURKKDJHBEOCX-UKRRQHHQSA-N 274.389 3.011 0 50 CGAA CC(C)NC(=O)N1CCC[C@@H]1c1cc(C(C)C)no1 35511496 YWHCNDMQTZFHIF-GFCCVEGCSA-N 265.357 3.053 0 50 CGAA Fc1ccccc1NC(=S)N1CCCCCC1 7557130 DOPHYPKORBTPAO-UHFFFAOYSA-N 252.358 3.399 0 50 CGAA CN(C(=O)c1cc[nH]c1C1CC1)[C@H]1CCCc2cccnc21 367676327 VFMWOSKBDZJWEZ-HNNXBMFYSA-N 295.386 3.437 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1CCCc1ccccc1 71749629 JOBLNHNYZNLVFA-GOSISDBHSA-N 287.403 3.181 0 50 CGAA Cc1cc(C)cc(CN2CC(c3ccccn3)C2)c1 72156827 QVJFDNFBHSFAOR-UHFFFAOYSA-N 252.361 3.298 0 50 CGAA CC[C@H](OC1CCCCC1)C(=O)NCc1ccoc1 178005273 MXNSRGAWJSSTJX-AWEZNQCLSA-N 265.353 3.024 0 50 CGAA CCC(CC)N1CCC2(CC1)Nc1ccccc1NC2=O 82108896 SMJSKNZQECRZMP-UHFFFAOYSA-N 287.407 3.074 0 50 CGAA Cc1nn(C)c(C)c1-c1ccnc(NCC2=CCCCC2)n1 82039550 MZZPIHAKYCKHAD-UHFFFAOYSA-N 297.406 3.406 0 50 CGAA Cc1nnc2ncc(-c3ccc(C(C)C)cc3)cn12 426677916 GEKVDVJUDJIBHP-UHFFFAOYSA-N 252.321 3.223 0 50 CGAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2ccccc2)CC1 250655144 UILMLRRYNWJAFD-YESZJQIVSA-N 298.430 3.162 0 50 CGAA CCn1ncc(C)c1NC(=O)c1ccc(OC(C)C)cc1 618446040 KQSLIVFPZOVSKH-UHFFFAOYSA-N 287.363 3.251 0 50 CGAA OCc1ccc(Br)c(Cl)c1Cl 263624689 SQVBTQKPMMBSQN-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA CC(C)(C)n1nc(Cc2cccnc2)nc1C1CCC1 822288500 WLUVNCJXJCEZJZ-UHFFFAOYSA-N 270.380 3.286 0 50 CGAA CC1=C(c2ccccc2)[C@H]1C(=O)NCC(C)(C)N1CCCC1 584893104 PGHQOQPZQCCYKD-KRWDZBQOSA-N 298.430 3.081 0 50 CGAA C=CC(=O)N(C[C@H](C)c1nc(C)cs1)CC1(C)CC1 1875382710 MUDFXKPBMVYAJV-NSHDSACASA-N 278.421 3.370 0 50 CGAA C[C@H](/C=C/c1cccs1)NC1CCC2(CC1)OCCO2 952878084 YTBKRCFRSOFTAY-MUBLQREKSA-N 293.432 3.425 0 50 CGAA NC(=O)c1ccc(CCSc2cccc(F)c2)cc1 1165768885 MWTCESXWGCZYAX-UHFFFAOYSA-N 275.348 3.259 0 50 CGAA O=Cc1ccc(Br)cc1OC(F)(F)F 40186598 AXZVKHIUQLEMPJ-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA in-vitro FC(F)(F)c1cc(Br)cc2cn[nH]c12 80441566 YLMFTTBYMVQLMH-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro c1ccc(CCc2nc([C@H]3CCOC3)cs2)cc1 273863003 JEPLPQLHHZXQSQ-ZDUSSCGKSA-N 259.374 3.432 0 50 CGAA Fc1ccc2c(c1)OCCC[C@H]2NCCc1cccnc1 170073238 OPIMIIJENFRVLK-MRXNPFEDSA-N 286.350 3.267 0 50 CGAA CSCc1nnc(S[C@H](C)c2ccc(F)nc2)o1 585132947 JCGJFWMXLPPTKC-SSDOTTSWSA-N 285.369 3.320 0 50 CGAA c1cc([C@@H]2CCCN(C[C@@H]3CCC4(CCCC4)O3)C2)n[nH]1 682676723 DTCOQFMHFPHCRR-CABCVRRESA-N 289.423 3.081 0 50 CGAA CC[C@@H](C)C[C@@H]1NC(=O)N(c2cc(F)cc(Cl)c2)C1=O 566239829 VPMRFENTDKNEMA-PELKAZGASA-N 298.745 3.340 0 50 CGAA CCc1nc(COC(=O)CCCC2CC2)cs1 812603020 GFYYSHNRQHNTES-UHFFFAOYSA-N 253.367 3.329 0 50 CGAA Cc1cc(OCCCCN2CCOCC2)ccc1Cl 19770525 YWQNYBTWAYPKDJ-UHFFFAOYSA-N 283.799 3.140 0 50 CGAA Cc1ccc([C@@H](C)NS(=O)(=O)c2cccs2)cc1 13322928 BRLNIUXENGPNOC-LLVKDONJSA-N 281.402 3.096 0 50 CGAA C[C@H](NC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1 169352964 HHLDMUMJLOOJPG-NBODCXNTSA-N 299.414 3.195 0 50 CGAA FC(F)(F)CCOc1cnccc1C(F)(F)F 169725748 GMUMUMVONYTWKE-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 164142823 IECCRQGEQGKYIK-YXAMBPQSSA-N 299.370 3.271 0 50 CGAA CSCCN(C)C(=O)c1[nH]c2ccc(C)cc2c1C 152458290 VFHKVTZSLWZCMS-UHFFFAOYSA-N 276.405 3.220 0 50 CGAA O=Cc1cccn1CCCOc1ccc(Cl)cc1 2866755 FHXPJGBUYJZTGO-UHFFFAOYSA-N 263.724 3.423 0 50 CGAA Cc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)O)cc1C 475126 KOZHHNOKFJHVLJ-INIZCTEOSA-N 297.354 3.442 0 50 CGAA C[C@H]1CN(Cc2ccncc2)[C@@H](c2ccccc2)CO1 227274117 LTEXIMKQCJVMLK-WMLDXEAASA-N 268.360 3.044 0 50 CGAA CC[C@@H](NC)c1ccc(-c2ccc(C(N)=O)cc2)cc1 67725259 CXEIKQRAZVDNSY-MRXNPFEDSA-N 268.360 3.123 0 50 CGAA Cc1[nH]cnc1CN(C)[C@H]1CCCc2ccccc21 67714483 GYPMIWKMSKYVTA-INIZCTEOSA-N 255.365 3.228 0 50 CGAA C[C@H]1CN(Cc2ccccc2)CC[C@]1(O)c1ccccc1 2485496 DJNUOWBCMFAIHY-QFBILLFUSA-N 281.399 3.416 0 50 CGAA CCN(C(=O)N1CCOCCC12CCC2)c1ccccc1 2325793339 QGHPNCKFCWBBLD-UHFFFAOYSA-N 288.391 3.278 0 50 CGAA Cc1nn(C)cc1NC(=O)c1ccc(-c2ccncc2)cc1 2325823318 NLNHAOBZPWWXGV-UHFFFAOYSA-N 292.342 3.043 0 50 CGAA Cc1nc(-c2c[nH]c3nccc-3c2)n(-c2ccccc2)n1 2325872094 HKBRFKSMMRFGMS-UHFFFAOYSA-N 275.315 3.071 0 50 CGAA CC(C)(C)NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 40817 HOSDHQCITBURAR-VXNVDRBHSA-N 264.196 3.492 0 50 CGAA CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 272223 WLGDULQXEIANTC-UHFFFAOYSA-N 269.344 3.439 0 50 CGAA O=C(c1noc2c1CCCCC2)N1CCc2ccccc2C1 426552 GFNYDYATFSAIEQ-UHFFFAOYSA-N 296.370 3.142 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1 580058 LMMZERQQLIHFMV-HNNXBMFYSA-N 255.317 3.483 0 50 CGAA Nc1nc(-c2cccc(OC(F)(F)F)c2)cs1 2574041 VYRFEJAFSZHYEI-UHFFFAOYSA-N 260.240 3.291 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc(Cl)nc1 3472765 IGVZBUVKRBTAPC-UHFFFAOYSA-N 276.723 3.386 0 50 CGAA Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](C)O)[C@H]3CCC1 3999260 DEOZQAROUMJIFA-DYVFJYSZSA-N 284.403 3.024 0 50 CGAA biogenic CC1=N[C@@](O)(C23CC4CC(CC(C4)C2)C3)[C@@H](C)S1 4141064 CDCNFGGNCPVMJS-AIMWLFAFSA-N 265.422 3.445 0 50 CGAA CC(C)CC(=O)N1CCC(N2C[C@@H](C)C[C@H](C)C2)CC1 4744205 SJZNQHWVOAISLA-GJZGRUSLSA-N 280.456 3.001 0 50 CGAA CCOC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2 4893269 MSYIOVQCVOJWOL-UHFFFAOYSA-N 296.392 3.074 0 50 CGAA O=C(Nc1ccccc1OC[C@H]1CCCO1)c1ccco1 10155792 UUEJQSKDBCSOIL-GFCCVEGCSA-N 287.315 3.090 0 50 CGAA C[C@@H]1C[C@@H](OC(=O)[C@@H](O)c2ccccc2)CC(C)(C)C1 8551997 WZHCOOQXZCIUNC-YUELXQCFSA-N 276.376 3.478 0 50 CGAA world CC[C@@H](C)N(Cc1ccncc1)Cc1nn(C)cc1Cl 55371464 JEFQNDVQRQZWBF-GFCCVEGCSA-N 292.814 3.269 0 50 CGAA CN(C(=O)CCOc1ccccc1)C1Cc2ccccc2C1 56299652 UEHOBMHAGWGDGK-UHFFFAOYSA-N 295.382 3.081 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1ccc2[nH]nnc2c1 247750201 UFRFSIAESKBIQN-SGMGOOAPSA-N 298.390 3.047 0 50 CGAA CC(=O)c1ccc(-c2nc(-c3nccc4[nH]ccc34)no2)o1 347246755 PYGGBXBEBICJIF-UHFFFAOYSA-N 294.270 3.076 0 50 CGAA Cc1ccc2nc(CCc3nc(C4CC4)no3)[nH]c2c1C 20992497 SELRGDWHJGNRKJ-UHFFFAOYSA-N 282.347 3.225 0 50 CGAA CCN(CC)c1ccc(C(=O)Nc2nccs2)cc1 60756 NLDANRNUYBHHTA-UHFFFAOYSA-N 275.377 3.242 0 50 CGAA O=c1[nH]cnc2c(-c3ccc(Cl)cc3)csc12 2541402 MLSARROGIXGIAN-UHFFFAOYSA-N 262.721 3.305 0 50 CGAA O[C@@H](CSc1ccc(Cl)cc1)C(F)(F)F 5769023 GBDLRIXMROMGIP-QMMMGPOBSA-N 256.676 3.355 0 50 CGAA C[C@H]1Cc2cc(-c3nccn3-c3cccnc3)ccc2O1 72163246 FHUGDWRFMXCYPM-LBPRGKRZSA-N 277.327 3.258 0 50 CGAA C[C@H](NC(C)(C)C)C(=O)c1cccc(Br)c1 33647593 GIDJZDYNVHMFAH-VIFPVBQESA-N 284.197 3.408 0 50 CGAA in-vivo c1ccc2[nH]c(C3CCN(Cc4cncs4)CC3)nc2c1 123894895 UHFQKHHESGOVIT-UHFFFAOYSA-N 298.415 3.399 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@H]2c2cccnc2)c(C)n1 334139526 AKTKVUVJHQZBOM-INIZCTEOSA-N 281.359 3.071 0 50 CGAA CCc1cc(N2CCC[C@]3(CCCOC3)C2)ccn1 334652589 LJNQHPYKICWOKY-INIZCTEOSA-N 260.381 3.041 0 50 CGAA Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)[C@H]1CC12CC2 335194472 RVUSKXNRKIMBFL-ZIAGYGMSSA-N 287.407 3.270 0 50 CGAA Cc1c(CN(C)[C@@H]2CCCC[C@@H]2O)[nH]c2ccc(F)cc12 216436174 XUKGDYWZPSIQFE-SJORKVTESA-N 290.382 3.351 0 50 CGAA CCc1ccc(-c2nccn2[C@@H](CC)c2nc(C)no2)nc1 77455465 DZEPCHHOWYAVON-AWEZNQCLSA-N 297.362 3.198 0 50 CGAA Cc1ccc(CN2CC3(CCOCC3)[C@H]2C2CC2)s1 293650300 MYQVYFZINYRQMF-OAHLLOKOSA-N 277.433 3.448 0 50 CGAA Cc1cc(C)c(CCNC(=O)CCCc2cn[nH]c2)c(C)c1 97527852 DCSOHGKDBPIQOL-UHFFFAOYSA-N 299.418 3.017 0 50 CGAA CC(C)c1nc(CN(C)C2Cc3ccccc3C2)co1 97694749 FVOODNVKQGAHII-UHFFFAOYSA-N 270.376 3.397 0 50 CGAA CCC1=NO[C@@H](CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)C1 96136693 GPSXKDZBFNIIEL-CQSZACIVSA-N 299.374 3.069 0 50 CGAA COC(=O)c1cc(OC)cc(-c2ccc(OC)cc2)c1 97757254 HQAKVKWSFWWACH-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA Cc1ccc(CN2CCC[C@H](c3ncc[nH]3)C2)s1 92071990 XUNOKTLHDXZNTA-LBPRGKRZSA-N 261.394 3.159 0 50 CGAA C[C@@]1(c2ccccc2)CCCN(c2nc(CO)cs2)C1 95355199 GXPXTZQBWSGYFE-MRXNPFEDSA-N 288.416 3.194 0 50 CGAA CSC(=S)O[C@@H]1C[C@H]2CC(=O)[C@H]1CC2(C)C 257356643 JMEPAOSAHQYLSW-NQMVMOMDSA-N 258.408 3.045 0 50 CGAA COc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](CCCCO)N2 601008711 ZUDQAMIEJMOPIY-YSVLISHTSA-N 291.391 3.120 0 50 CGAA CCCCOc1cc(F)ccc1-c1ncnc2[nH]cnc12 534590770 MLEARQWNBBATOB-UHFFFAOYSA-N 286.310 3.338 0 50 CGAA Cc1cc(CC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)on1 299802863 RIJGYVHLXMZKHM-DLBZAZTESA-N 298.386 3.368 0 50 CGAA c1coc(CCCN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)c1 299787011 SOOCTIZNVQULIX-DLBZAZTESA-N 288.435 3.018 0 50 CGAA CCc1nccn1C[C@H](C)NC1(c2ccccc2C)CC1 584889716 FUXRPDQOWHUJEV-HNNXBMFYSA-N 283.419 3.421 0 50 CGAA CCCc1ccc(NC(=O)N2CC[C@@]3(CCOC3)C2)cc1 165040518 HLJNALWAZURDQV-QGZVFWFLSA-N 288.391 3.283 0 50 CGAA C[C@H](NC(=O)c1nccc2ncccc12)c1ccccc1 1875308075 RSMYHWGJLLPONL-LBPRGKRZSA-N 277.327 3.121 0 50 CGAA C[C@@H](NC[C@H]1CCC[C@@H]1O)c1nccc2ccccc12 952877206 MXPQVNPSMOFJTF-XPKDYRNWSA-N 270.376 3.046 0 50 CGAA O=C(c1cccn1C1CC1)N1CC=C(c2ccccc2)C1 1875258249 RPMHLPVAZHRVTD-UHFFFAOYSA-N 278.355 3.362 0 50 CGAA CC[C@@H](C)c1nc(C)cc(NCc2ccc(C(N)=O)cc2)n1 1775990305 LINQNNDHQXBZPD-LLVKDONJSA-N 298.390 3.010 0 50 CGAA CC(C)[C@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1C(=O)O 1565526355 HABMIMRHUXDXTM-MNOVXSKESA-N 299.773 3.268 0 50 CGAA COc1ccc(NC(=O)N2CCSC[C@H]2C2CC2)cc1 585119099 QPEXCOVYKNJOKJ-AWEZNQCLSA-N 292.404 3.055 0 50 CGAA Nc1cc(CN2CC[C@@H](CSc3ccccc3)C2)ccn1 191516630 WBNILSXIOVJCEN-OAHLLOKOSA-N 299.443 3.278 0 50 CGAA O=C(NC1CC2(CCC2)C1)c1cccc(OC(F)F)c1 652975525 RKZBSRPUPRZVDM-UHFFFAOYSA-N 281.302 3.351 0 50 CGAA Cc1ccc(I)c(Cl)c1 2571852 IFXSHBHXDHPWEO-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro Cc1nc2cc(Oc3cncc4nccn34)ccc2s1 1800414352 OMYMSHKLWIGAAC-UHFFFAOYSA-N 282.328 3.440 0 50 CGAA CC(C)CC[C@@H]1CCCCN1C(=O)c1csc(CN)n1 236611615 QVLLYWBLUDSNAO-LBPRGKRZSA-N 295.452 3.033 0 50 CGAA CCCNC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1 12138440 RHWVWGUQLKACPU-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA COc1ccc(-c2nccn2[C@@H]2CC[C@@H](N)C2)cc1Cl 1857731127 LJWMBJYUKWEMNZ-VXGBXAGGSA-N 291.782 3.264 0 50 CGAA COc1ccc(-c2cnc3cccc(F)c3c2)cc1C(N)=O 1875250071 VQPGVALOLQWORG-UHFFFAOYSA-N 296.301 3.148 0 50 CGAA CCOc1c(Cl)cccc1CNc1ncc(OC)cn1 225429158 CELFVEJWLMQEQP-UHFFFAOYSA-N 293.754 3.149 0 50 CGAA O=C(O)c1cccc(-c2cccc(Br)n2)c1 2563823 ZDYRWCJTVMPARL-UHFFFAOYSA-N 278.105 3.209 0 50 CGAA in-vitro Cc1ccc(C)c(-n2ncc(NCc3cn(C)cn3)c2C)c1 808404065 SRSDYSZQMOIEPX-UHFFFAOYSA-N 295.390 3.143 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1[C@@H](C(=O)O)[C@H]2CCCCCC[C@H]21 1857783574 ZAQQGXIHEJNIJD-RNJOBUHISA-N 297.395 3.181 0 50 CGAA C[C@@H]1CCCN1Cc1cccc(-c2ccc(=O)n(C)c2)c1 904754859 YLWLZYCQTDKRBA-CQSZACIVSA-N 282.387 3.037 0 50 CGAA COc1ccc(C)cc1NC(=O)c1ccc(F)cc1 335563 YUOWFZNJQQBNRF-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA Fc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1 385160 RWIRICPBGXGRGD-UHFFFAOYSA-N 288.229 3.011 0 50 CGAA C[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccncc1 610439 LKTHEUKHTIJLSZ-VIFPVBQESA-N 293.342 3.407 0 50 CGAA O=Cc1cc(Br)cc(Br)c1F 2506854 UZLJTDXCWOCFJP-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)cc1 3007504 QGKGTSASQSESAR-UHFFFAOYSA-N 294.285 3.330 0 50 CGAA Cc1cccc(C)c1Nc1nnc(SCC(=O)O)s1 3269548 FAGXJGCSEOVNKV-UHFFFAOYSA-N 295.389 3.075 0 50 CGAA C[C@H]1CCCCN1C(=O)c1cc(-c2ccc(F)cc2)on1 3907623 JJIWFEDTCKZPPG-NSHDSACASA-N 288.322 3.495 0 50 CGAA CCC(=O)c1ccc(OCc2ccc3c(n2)NCC3)cc1 2356157103 FFWZYSITSWCYEG-UHFFFAOYSA-N 282.343 3.221 0 50 CGAA O[C@@]1(c2ccccc2)CCC[C@@H](N2CCCCC2)C1 4828146 NYYZELOAEDIUSR-SJORKVTESA-N 259.393 3.303 0 50 CGAA CCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1 6604383 FHWGLNZSWDZGHK-UHFFFAOYSA-N 298.342 3.299 0 50 CGAA Cc1[nH]c([C@H]2CC(=O)N(C(C)C)C2)nc1-c1ccccc1 23337213 ZXNZYGHRXXGVGO-AWEZNQCLSA-N 283.375 3.109 0 50 CGAA CC[C@H]1CN(C(=O)c2ccc(C)nc2)c2ccccc2O1 172688786 WGTXLQISIGIOBY-AWEZNQCLSA-N 282.343 3.208 0 50 CGAA CSCCCN(Cc1ccsc1)C[C@H]1CCCO1 55225141 FQCGSQQYHXKDSP-CQSZACIVSA-N 285.478 3.482 0 50 CGAA CC/C=C\CC[C@H]1CC(=O)NCc2nc3ccccn3c21 65488553 MIHDNJWDQUPBMB-SCOBNMCVSA-N 283.375 3.184 0 50 CGAA Cc1nc(C)c(C(=O)NCCCn2ccc3ccccc32)o1 174424636 HEYFYBQOBQBLHQ-UHFFFAOYSA-N 297.358 3.066 0 50 CGAA CN(Cc1cccnc1)C[C@@H]1CCN(C[C@@H]2CC=CCC2)C1 252003346 WYRRBTMKGZQRJV-MJGOQNOKSA-N 299.462 3.192 0 50 CGAA O=C(Nc1cccc(F)c1)N1CC[C@H](Cc2ccncc2)C1 378624429 OXNDROLNSHKYHL-CQSZACIVSA-N 299.349 3.317 0 50 CGAA c1ccc(-c2nc(CN3CC(c4ccccn4)C3)co2)cc1 72134274 UJQXEFVGTRSEMO-UHFFFAOYSA-N 291.354 3.336 0 50 CGAA Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc(C(C)C)oc1C 285408955 URGATICNGCQXCM-SNVBAGLBSA-N 289.379 3.244 0 50 CGAA C[C@@H](c1cccc(-c2cnsn2)c1)N1CCCC1 426392713 FHFYMZNONTUINO-NSHDSACASA-N 259.378 3.362 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@@H]1c1nncn1C 180071864 JTIPTLQUTILCOG-WSYSLRRZSA-N 282.391 3.056 0 50 CGAA COc1ccc2c(c1)OC[C@@H](Cc1ccc(C(C)=O)cn1)C2 91444718 CHJIMCWDMGHWCX-CYBMUJFWSA-N 297.354 3.087 0 50 CGAA Brc1nnc(Br)c2ccccc12 96028250 CNGXORPRECUFGX-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA CCCCOc1cc(F)ccc1-c1cn(C)nc1C(=O)O 534591501 CPCRKVJXAUHDPE-UHFFFAOYSA-N 292.310 3.103 0 50 CGAA Cc1ccc(CC2(NC(=O)C[C@H]3CC3(F)F)CC2)cc1 534669857 KIPLZSRMMQGWIX-ZDUSSCGKSA-N 279.330 3.232 0 50 CGAA CCOC(=O)/C=C/c1cnc(-c2ccccc2)s1 1875259328 JVVCSJXVEBMXOV-CMDGGOBGSA-N 259.330 3.386 0 50 CGAA C[C@H](NCc1nc(-c2ccccc2)no1)[C@H]1CC12CC2 888095927 FJKGOEOVPPVXSO-WCQYABFASA-N 269.348 3.015 0 50 CGAA Cc1nc(Nc2ccccc2)cc(NC2CCOCC2)n1 1351950084 LICNYBIEVZALOZ-UHFFFAOYSA-N 284.363 3.120 0 50 CGAA CCC[C@@H]1CCCCN1CCn1cnc2ccccc2c1=O 185859348 LJRBODPSIZECND-OAHLLOKOSA-N 299.418 3.051 0 50 CGAA C[C@@H](C[C@@H](O)c1ccc(F)cc1)NC1CCSCC1 170057702 QTHQSRZSGQMOFL-XHDPSFHLSA-N 283.412 3.123 0 50 CGAA CO[C@H]1CCCCC[C@@H]1Nc1c(F)c(F)nc(F)c1F 170660331 UTOPCVYIKBLSCL-YUMQZZPRSA-N 292.276 3.398 0 50 CGAA C[C@H]1CCCC[C@H]1NC(=O)N1CC[C@@H](C)C[C@H]1C 170637383 YPHKBGLHQYZCGX-XJFOESAGSA-N 252.402 3.395 0 50 CGAA CCOC(=O)c1ccc(-c2ccc(C=O)cc2)cc1F 95495663 VGMXGDSSWKQJOW-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA in-vitro COc1cccc2c1CCC[C@H]2NC[C@H](O)c1ccccc1 194833030 ZUZMWSBLXRDXLU-MSOLQXFVSA-N 297.398 3.396 0 50 CGAA CC[C@H](NC(=O)CCc1cn[nH]c1)c1ccc(C)cc1C 1506429691 TWQRZTZGBTYAOL-INIZCTEOSA-N 285.391 3.227 0 50 CGAA CC(C)(C)NC(=O)c1cc(F)ccc1Br 16159548 SSXSKZCGJIFORU-UHFFFAOYSA-N 274.133 3.117 0 50 CGAA in-vitro CN(C)CCNCc1ccc(-c2cccc(Cl)c2)o1 19872338 ZWRUGJMQKYDOJC-UHFFFAOYSA-N 278.783 3.251 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2c(C)nsc2C)c1 585086329 AZHHETHMRGZBBY-UHFFFAOYSA-N 296.417 3.178 0 50 CGAA Cc1cc(-c2nc(CC(C)C)nn2C(C)(C)C)no1 1772804801 VCESWTJSSVZWND-UHFFFAOYSA-N 262.357 3.195 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)no1 13744819 BHBPVMLYDLBKHZ-GFCCVEGCSA-N 274.320 3.006 0 50 CGAA COc1ccc(C=O)cc1OCc1ccc(F)cc1 2390822 DMEKMTVBQWKBHA-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro Cc1cccc(NC(=O)c2ncn(-c3ccccc3)n2)c1C 131467104 TUHJPDSBLXCXPA-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA O=C(NCc1ccco1)Nc1ccccc1Br 6473967 FRZLMLUSQCXVPL-UHFFFAOYSA-N 295.136 3.364 0 50 CGAA C[C@@H](c1ccccc1)N(CC1CC1)C[C@@H]1CCCN1 32590313 BFHYKONEHGHPNH-YOEHRIQHSA-N 258.409 3.212 0 50 CGAA CCC[C@H](C)C(=O)Nc1cccc(C(=O)OCC)c1 31763 KUKAHUAVLBEWIL-NSHDSACASA-N 263.337 3.238 0 50 CGAA CNc1nnc(CSc2nc3ccccc3s2)s1 88059 JIXLSNXRPINJAQ-UHFFFAOYSA-N 294.430 3.482 0 50 CGAA OC[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 210118 XCBYSNDBBPTXMO-SNVBAGLBSA-N 274.191 3.198 0 50 CGAA COc1cc(C[C@H](C)N2CCCCCC2)ccc1O 212892 NRKUJXDJFLOKFF-ZDUSSCGKSA-N 263.381 3.208 0 50 CGAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1 362570 LIMFKYHJHPLTHE-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA O=C(C[C@H]1Nc2ccccc2N=C1O)c1cccs1 465095 YIEMIUZSPVJLGG-LLVKDONJSA-N 272.329 3.403 0 50 CGAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cccnc1 476073 OGQMMBSWMOOPDX-LLVKDONJSA-N 290.750 3.449 0 50 CGAA CCn1c(S)nnc1COc1ccc(C(C)(C)C)cc1 2518749 IQQXSXOCDIOQST-UHFFFAOYSA-N 291.420 3.463 0 50 CGAA CCC(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 2721571 FDNRDSFLLOEBBV-MRXNPFEDSA-N 279.343 3.179 0 50 CGAA CCCC[C@@H](CC)CNC(=O)c1ccc2c(c1)OCO2 2754501 RQHUXZSLSWCCCS-GFCCVEGCSA-N 277.364 3.362 0 50 CGAA Cc1ccc(NC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 2891060 ANBQJDVPEPJVHO-UHFFFAOYSA-N 289.423 3.426 0 50 CGAA CN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 4006723 AAPUMBJRCFDXLG-UHFFFAOYSA-N 293.451 3.478 0 50 CGAA C[C@@H]1CN(C(=O)c2ccccc2)CC[C@@]1(O)c1ccccc1 4020053 OBXRFKPKYFRMIE-BEFAXECRSA-N 295.382 3.056 0 50 CGAA C[C@H](C[C@@H]1NCC[C@@]2(O)CCCC[C@@H]12)c1ccccc1 4031367 HIYCDSVCTRYFJH-UBDQQSCGSA-N 273.420 3.463 0 50 CGAA Cc1ccc(O)c(NC(=O)COc2ccc(Cl)cc2)c1 4666350 GIIWWFCYQMLNLR-UHFFFAOYSA-N 291.734 3.372 0 50 CGAA COc1cc(C)nc(NC(=O)Nc2cccc(Cl)c2)n1 6702026 RJGAPPGMPMMRIN-UHFFFAOYSA-N 292.726 3.091 0 50 CGAA CCOC(=O)c1c(C)nsc1NC(=O)C1CCCCC1 6741757 LJZCOQXICZHISE-UHFFFAOYSA-N 296.392 3.147 0 50 CGAA BrC1(Br)[C@@H]2CC=CC[C@H]21 100045820 AWKRIXVNHXXYBN-PHDIDXHHSA-N 251.949 3.069 0 50 CGAA COC(=O)[C@@]12[C@H]3c4ccccc4[C@@H]1[C@@H]2c1ccccc13 101187000 SCXNASRRNKGVJA-CMIRHGDUSA-N 262.308 3.186 0 50 CGAA O=Cc1ccc(COc2cccc(Br)c2)o1 2578425 JBRYFXVNQUHENM-UHFFFAOYSA-N 281.105 3.434 0 50 CGAA CCC(=O)Nc1ccccc1-c1nc(-c2ccccn2)no1 22462827 ZNOZYVWZXFZOPA-UHFFFAOYSA-N 294.314 3.147 0 50 CGAA Cc1nnc(-c2ccccc2-c2ccc(C(=O)O)s2)o1 67757989 DRQFLMNAPIMKIK-UHFFFAOYSA-N 286.312 3.472 0 50 CGAA OC[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccccc1 241121852 JEHNWCQRZHAXKW-HTPGKPQGSA-N 271.404 3.134 0 50 CGAA CCO[C@@H]1C[C@@H](N(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)C1(C)C 252516938 YCMDMOPTIVGOBU-BTFPBAQTSA-N 279.424 3.085 0 50 CGAA O[C@@H](CSc1nc2ccccc2s1)C(F)(F)F 1390062 MGAYSUAHHXHVHX-QMMMGPOBSA-N 279.308 3.312 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc2c(c1)CCC2 2871177 VIBJMORCVIRPFH-GJZGRUSLSA-N 287.359 3.005 0 50 CGAA O=C(Nc1cc(F)ccc1F)c1noc2c1CCCC2 2808636 AJTHRVWRCXHTPF-UHFFFAOYSA-N 278.258 3.084 0 50 CGAA CC(C)(C)c1cc(Br)c(O)c(C=O)c1 4290789 TUTMRJRVZVXKAM-UHFFFAOYSA-N 257.127 3.265 0 50 CGAA Cc1ccc(Cl)c(OCC(=O)Nc2cccnc2)c1 37867421 OUHSCCMQTJILEN-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA COC(=O)c1ccccc1CSC1=N[C@@H](C)CS1 253417597 ASVBLYUEOQXEGN-VIFPVBQESA-N 281.402 3.198 0 50 CGAA Cc1cccc(NC(=O)c2cc3c([nH]c2=O)CC[C@H](C)C3)c1 71375424 AYSFAVXTDAAJJE-LBPRGKRZSA-N 296.370 3.060 0 50 CGAA Cc1ccc2ncnc(N3CCC[C@H]3C3CC3)c2c1 361994603 CFELRVRJHUOYDE-HNNXBMFYSA-N 253.349 3.317 0 50 CGAA Cc1ccc(C)c(-c2ccccc2O[C@@H](C)C(N)=O)c1 32511639 WBBGTAZTVVJGCP-ZDUSSCGKSA-N 269.344 3.223 0 50 CGAA CC(C)c1nccc(N2CCC[C@@H]2c2cccnc2)n1 377615511 OQQWOXDAHMKYGD-CQSZACIVSA-N 268.364 3.337 0 50 CGAA COc1cccc([C@@H](O)CNC[C@H](C)c2ccccc2)c1 131165912 ZMMNFJLYRZATHY-KSSFIOAISA-N 285.387 3.122 0 50 CGAA C[C@@H](N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)C(=O)O 263192204 YTWVCWRLXZLMJP-PELKAZGASA-N 287.281 3.219 0 50 CGAA CCOC(=O)COc1c(C)cc(Cl)cc1Cl 71772548 WTUYYWNJRKZFCB-UHFFFAOYSA-N 263.120 3.244 0 50 CGAA CCc1ccc2ncn([C@@H](C)Cc3cccnc3)c(=O)c2c1 43154229 JGPWQARNLKODKS-ZDUSSCGKSA-N 293.370 3.158 0 50 CGAA c1cc(CN2CCN3CCC[C@H]3C2)cc(-c2ccco2)c1 225350909 UNVQPQWQKNAGIY-KRWDZBQOSA-N 282.387 3.227 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCCOCc1ccc(Cl)cc1 97099444 WEAYDTOPODCONQ-CYBMUJFWSA-N 281.783 3.019 0 50 CGAA CCOc1ccc2cc(Br)ccc2n1 238289087 ITFJNURSKVIXSW-UHFFFAOYSA-N 252.111 3.396 0 50 CGAA CCc1nc(CC[C@H]2COc3ccccc3O2)ncc1C 243956783 CDUYQLCYRWDINZ-ZDUSSCGKSA-N 284.359 3.120 0 50 CGAA CC[C@@H]1c2ccsc2CCN1C(=O)[C@@H]1CC[C@@H](C)O1 246133274 ZRXJGFUEYGCAAO-RTXFEEFZSA-N 279.405 3.151 0 50 CGAA O[C@H]1CCOc2c(NCc3ccccc3F)cccc21 184082243 WFMVVCYLOHDDFW-HNNXBMFYSA-N 273.307 3.254 0 50 CGAA Cc1c(CNC(=O)[C@]2(C)CCCCO2)oc2ccccc12 299789391 ZFFLSYIDXPVQOL-KRWDZBQOSA-N 287.359 3.317 0 50 CGAA CC[C@H](NC(=O)c1ccncc1Cl)c1cccc(C)n1 584889320 BHAHAAOUUOBNAK-ZDUSSCGKSA-N 289.766 3.320 0 50 CGAA Brc1cncc2c(Br)cncc12 1875303249 HIZXINLLTAGUSZ-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA CCn1nc(CN[C@@H]2CCCSC2)c2ccccc21 136386957 BJUQEFAEVUFUEE-GFCCVEGCSA-N 275.421 3.041 0 50 CGAA CCC[C@@H](C)CS(=O)(=O)N(C)C1CCC(C)CC1 170626478 JUQMWGATTGYCIG-ROKHWSDSSA-N 275.458 3.263 0 50 CGAA CCOc1ncc(C(=O)N2CCC[C@@H](C)CC2)cc1Cl 171995178 VGPNGRBWMJGTJE-LLVKDONJSA-N 296.798 3.396 0 50 CGAA Cc1ccc([C@H]2CN(CC3CCC3)C[C@@H]2N(C)C)cc1 222447665 HKILTNIYKPANBE-MSOLQXFVSA-N 272.436 3.125 0 50 CGAA CN(Cc1cc(-c2ccccc2)on1)Cc1nccs1 215043753 JYACUGJGQJFZOW-UHFFFAOYSA-N 285.372 3.430 0 50 CGAA CCC[C@@H]1COCCN1Cc1cc(F)ccc1C 215456647 RIGDTSJGLVSKDB-OAHLLOKOSA-N 251.345 3.135 0 50 CGAA CC(=O)OCCCCCCCCCCOC(C)=O 5161313 NMOLZWLFORPIME-UHFFFAOYSA-N 258.358 3.233 0 50 CGAA O=C(C1CC1)N1CCC[C@H](CCc2ccccc2F)C1 12575406 UQJSMKFEGQRWEL-CYBMUJFWSA-N 275.367 3.407 0 50 CGAA Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)no1 13325805 OJDWGWZAZSBXCF-UHFFFAOYSA-N 288.200 3.393 0 50 CGAA Cc1ccccc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1 14553724 KJIBAJGIEXVFIA-UHFFFAOYSA-N 296.370 3.386 0 50 CGAA Cc1c[nH]c(C(=O)N2CCC[C@@H](c3ccccc3C)C2)n1 19839881 TVVCEJXXLCKXAD-CQSZACIVSA-N 283.375 3.046 0 50 CGAA CC[C@@H](C)CC(=O)NC1(c2nc(C)cs2)CCOCC1 225635755 NOGRBECSCOGIRH-LLVKDONJSA-N 296.436 3.010 0 50 CGAA C[C@@H]1CC[C@H](c2nc(CCCc3ccccc3)no2)O1 129268029 BYGQVPPRHFTKFQ-TZMCWYRMSA-N 272.348 3.485 0 50 CGAA COc1ccccc1[C@H](C)CC(=O)NCc1ccnc(C)c1 452421068 HDSRWDPTEPIXBT-CYBMUJFWSA-N 298.386 3.209 0 50 CGAA Cc1cc(C)c(OCC(=O)NCc2ccccc2)c(C)c1 458999 BCKOXKSXFOIXEA-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA COc1cccc(CN(C)C2CCCCC2)c1OC 5719635 YAQFUCKZHJZHSD-UHFFFAOYSA-N 263.381 3.468 0 50 CGAA C[C@@H](N)Cc1ccc(-c2cccc3c2OCC3)cc1 235218524 IEGPOAHFFLHRDV-GFCCVEGCSA-N 253.345 3.178 0 50 CGAA CC1(C)OB(c2cc(F)c(Cl)c(Cl)c2)OC1(C)C 222832637 SSILPVWFHDZJQO-UHFFFAOYSA-N 290.958 3.432 0 50 CGAA CC(=O)c1c(C(C)=O)c(C)n(Cc2ccco2)c1C 32950 KLXMSODPXMNDHC-UHFFFAOYSA-N 259.305 3.151 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)Nc2nccs2)cc1 101092 AUZQBPGPFIDEJG-UHFFFAOYSA-N 290.388 3.458 0 50 CGAA COc1ccc(C(=O)N[C@H](C)Cc2ccccc2)cc1 247733 RWDDLLUBOAMTRP-CYBMUJFWSA-N 269.344 3.056 0 50 CGAA Fc1cccc(Cl)c1CNCc1ccncc1 360320 PJNCICOGJNKYND-UHFFFAOYSA-N 250.704 3.164 0 50 CGAA CO[C@](C)(c1ccccc1)[C@@](C)(O)c1ccccc1 393317 NACJJXQFPDJAQO-DLBZAZTESA-N 256.345 3.456 0 50 CGAA CC(=O)Nc1ccc2c(c1)[C@@H](OC(C)=O)c1ccccc1-2 398850 WOIUBMJAWAWJMB-KRWDZBQOSA-N 281.311 3.278 0 50 CGAA COc1cc(C(=O)NC(C)(C)C)ccc1OC(C)C 477133 LGMKPMOWDWCUDD-UHFFFAOYSA-N 265.353 3.011 0 50 CGAA CC[C@@H]1CCc2c(sc(N)c2C(=O)OC(C)C)C1 483871 GOOBOKVSDZRBAW-SECBINFHSA-N 267.394 3.410 0 50 CGAA Cc1cccc(CSc2nc3ccccn3n2)c1 619600 KHQNPVOLUHWXNA-UHFFFAOYSA-N 255.346 3.330 0 50 CGAA Cc1ccc(NC(=O)CCn2nc(C)cc2C)c(C)c1 4034939 IIJPKEWLJIOHHO-UHFFFAOYSA-N 271.364 3.146 0 50 CGAA CCc1ccc2oc(Br)c(CC(=O)O)c2c1 4228136 GIPSRCRKPZKBEW-UHFFFAOYSA-N 283.121 3.385 0 50 CGAA COc1ccc2oc(-c3ccc(OC)c(N)c3)nc2c1 4499464 RENBSHILRJQHIY-UHFFFAOYSA-N 270.288 3.094 0 50 CGAA Cc1ccnc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 8714958 IZKXNDDKHLABPF-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 100610192 YSWDCCWQIZKOSC-DYKIIFRCSA-N 286.463 3.005 0 50 CGAA Cc1cc(-c2cnc3ccccc3c2)cnc1-n1cnnc1 67712564 MSPKNYDQUAARJR-UHFFFAOYSA-N 287.326 3.186 0 50 CGAA CC(C)(C)OC(=O)N(CC1CC(=O)C1)C(=O)OC(C)(C)C 409434450 XHPHEXRAVDRIIW-UHFFFAOYSA-N 299.367 3.138 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1OC 14019443 GKMDBUXVMBMQEK-UHFFFAOYSA-N 294.738 3.460 0 50 CGAA C[C@H](c1cccc(F)c1)N1CC[C@H](CN2CCCC2)C1 172645663 GQJDHYWKCNGXLN-HUUCEWRRSA-N 276.399 3.304 0 50 CGAA C[C@H](C(=O)O)[C@@H](NCc1ccccc1)c1ccccc1 71772768 SPAKTFKLVJTMBS-XJKSGUPXSA-N 269.344 3.238 0 50 CGAA c1nc(-c2ccc(OC[C@H]3CCCCO3)cc2)co1 606445457 XODBQHPVABCWTJ-CQSZACIVSA-N 259.305 3.290 0 50 CGAA Cc1ccc([C@H]2CSCCN2C[C@@H]2CCOC2)cc1 334449804 QTRPCMJRZDMVFC-GOEBONIOSA-N 277.433 3.121 0 50 CGAA CSc1cc2c(c3ccccc13)C(=O)C=CC2=O 34147766 DISYHQAAXDSJDJ-UHFFFAOYSA-N 254.310 3.497 0 50 CGAA CC(C)(C)NC[C@H](O)[C@@H]1CCc2cc3ccccc3nc21 71771774 AERLBXXSNSSCBZ-HOCLYGCPSA-N 284.403 3.014 0 50 CGAA CCOc1c(Br)ccnc1Br 222892403 JUDGZJNZISHPPZ-UHFFFAOYSA-N 280.947 3.005 0 50 CGAA CCCCc1nc(CN(C)Cc2cscn2)c(Cl)[nH]1 193803455 IURMGYQUYJABEG-UHFFFAOYSA-N 298.843 3.494 0 50 CGAA CC1(C)CCC[C@@]2(C)[C@H](CCO)[C@](C)(O)CC[C@H]12 40461617 AIALTZSQORJYNJ-OCVGTWLNSA-N 254.414 3.362 0 50 CGAA biogenic,in-vitro COc1ccc(-c2ccc(F)cn2)c2cccnc12 426523497 NTDNVBQILKZWQA-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA CCn1cncc1CNC(=O)c1oc2cc(C)ccc2c1C 91932494 ZYLIMEVYZCLWNT-UHFFFAOYSA-N 297.358 3.196 0 50 CGAA Cc1ncsc1CCC(=O)N[C@@H](C)C1=CCCCC1 97773197 HVJUOSYZBIVPFY-NSHDSACASA-N 278.421 3.389 0 50 CGAA C[C@H](Cc1cccs1)NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 239722527 CDDJXLLFTBUZPK-ZZVYKPCYSA-N 263.406 3.232 0 50 CGAA Cc1nc2ccccc2n(CC2CCCCC2)c1=O 95384521 PUBYHBAESHGKHY-UHFFFAOYSA-N 256.349 3.285 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1ccc(C)cn1)C2 95527381 WUSMZFXIWHNMRD-CYBMUJFWSA-N 269.344 3.192 0 50 CGAA O=C(O)c1ccc([C@H]2CCCN(Cc3ccncc3)C2)cc1 95373282 URJGMONRVLMXPA-KRWDZBQOSA-N 296.370 3.159 0 50 CGAA C[C@@H]1CCc2sc(C(=O)N[C@H](C)[C@H]3CCCO3)cc2C1 253961005 HXSXBZNWZFTCMS-NQBHXWOUSA-N 293.432 3.170 0 50 CGAA CCOc1cc2sc(C(=O)OC)cc2cc1OC 257173802 XKLGDINHFVBHDW-UHFFFAOYSA-N 266.318 3.095 0 50 CGAA O=C(O)Cc1c(Cl)ccc(OC(F)F)c1Cl 263625132 XBCILVZSYYLGSS-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA OCc1ccccc1-c1ccc(F)c2nc(O)ccc12 1875325389 XBMRJXUKHNCZOY-UHFFFAOYSA-N 269.275 3.239 0 50 CGAA COc1ccc(-n2ncc3c(oc4ccccc43)c2=O)cc1 1776002736 APWZXOBLQUQITO-UHFFFAOYSA-N 292.294 3.141 0 50 CGAA NCC[C@@H]1CN(C(=O)[C@H]2CC23CCCC3)c2ccccc21 1342304178 YSLHMGUOEIOGSA-UKRRQHHQSA-N 284.403 3.046 0 50 CGAA COc1ccc(-c2cncc(C(=O)O)c2)cc1Cl 49628933 NFDUXEQQCVSXQT-UHFFFAOYSA-N 263.680 3.109 0 50 CGAA in-vitro CCS[C@H](C)c1noc(CN2[C@H](C)CC[C@H]2C)n1 247964588 GQTVLYFEVSNEJJ-GMTAPVOTSA-N 269.414 3.257 0 50 CGAA Cc1ncc([C@H](C)N[C@H](C)c2cccc(CO)c2)s1 631706912 CHLHAVDLNAUVQF-MNOVXSKESA-N 276.405 3.356 0 50 CGAA O=C(Nc1ccccc1F)N1CCSC[C@H]1C1CC1 583651176 IPFZHXBTWDKWCN-ZDUSSCGKSA-N 280.368 3.185 0 50 CGAA Fc1cnc(NCCSCc2ccnc(Cl)c2)cn1 408524741 YOGVDKONHIVOQF-UHFFFAOYSA-N 298.774 3.009 0 50 CGAA Cc1ccccc1[C@H](C)NC(=O)[C@H]1CCC[C@@H](C(=O)O)C1 224572900 ZEIHVEGDQGEOHH-MELADBBJSA-N 289.375 3.063 0 50 CGAA CC1(C)C[C@H](O)CCN(C(=O)NCC2CCCCCC2)C1 656175131 REKYPQWXWAWYCI-OAHLLOKOSA-N 296.455 3.149 0 50 CGAA COc1ccc2oc(N[C@H](C)Cc3ccccn3)nc2c1 656220395 NXKOXSIWUJVUNX-LLVKDONJSA-N 283.331 3.275 0 50 CGAA CC(C)c1ccc(N(C)Cc2nc3ccc(F)cc3[nH]2)nn1 1529127018 XNZJQYLKMPUDRW-UHFFFAOYSA-N 299.353 3.252 0 50 CGAA O=C(CC1=CCCC1)N1CCC[C@H]1c1ccccn1 1857685932 APTPIUHEZALUTF-HNNXBMFYSA-N 256.349 3.246 0 50 CGAA Clc1ccc(NCc2nc(C[C@H]3CCCO3)no2)cc1 20166424 CTBRZFLYLYOBDO-GFCCVEGCSA-N 293.754 3.057 0 50 CGAA N=c1sc2ccccc2n1CC(=O)c1ccccc1 5338311 BJQYEBKFFSGPHX-UHFFFAOYSA-N 268.341 3.065 0 50 CGAA Cc1ccc(CS(=O)(=O)Nc2ccc(C)cc2)cc1 16577918 YSSUSWZMNZUISX-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA COc1ccc2oc(CN[C@]34C[C@H]3COC43CCC3)cc2c1 923030678 IQTZJZRIKARRIK-SCLBCKFNSA-N 299.370 3.243 0 50 CGAA COCC(=O)N1CCC[C@@]1(C)Cc1ccc(Cl)c(F)c1 827915477 AAZFHHJURPCYMV-HNNXBMFYSA-N 299.773 3.049 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCC[C@@H]2c2ccnn2C)c1 928375852 FPBBCXPRYKOGPU-MRXNPFEDSA-N 283.375 3.014 0 50 CGAA COc1cc2c(cc1OC)CN(Cc1ccsc1)CC2 200307 QSIPZMWNLJUWPR-UHFFFAOYSA-N 289.400 3.324 0 50 CGAA Cc1ccc([C@H](C)Nc2ncccc2S(C)(=O)=O)s1 168410235 LXEDEJWJBQMRFE-JTQLQIEISA-N 296.417 3.028 0 50 CGAA OCc1ccc(-c2cc(C(F)(F)F)ccn2)cc1 42992893 BPPNOQMOTIUMBP-UHFFFAOYSA-N 253.223 3.260 0 50 CGAA CC(=O)N(C(C)=O)c1ccccc1-c1ccccc1 49463 QLVXZTHSGHCFRO-UHFFFAOYSA-N 253.301 3.253 0 50 CGAA Cc1cnc(Nc2ccc3scnc3c2)nc1N(C)C 2100534319 CLQJYBWXZMZMAS-UHFFFAOYSA-N 285.376 3.204 0 50 CGAA O=C1CCCc2[nH]nc(-c3ccc(Br)cc3)c21 202374 GVPRRKLMXWKWGW-UHFFFAOYSA-N 291.148 3.358 0 50 CGAA Cc1ccc2ncc(C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1 2325779817 GCVUOHJVSSJZMO-OAHLLOKOSA-N 298.386 3.231 0 50 CGAA CC1(C)C[C@@H](CNC(=O)NC2CCCCCCC2)CO1 2325812312 FXVWWSREUIWXKE-ZDUSSCGKSA-N 282.428 3.214 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc2ccccc2c1 50626 NNTGSYBESMEOAN-HOTGVXAUSA-N 295.338 3.445 0 50 CGAA COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC 57672 ZGHORMOOTZTQFL-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro COc1ccc2c(c1)CN(c1ccc(C)cc1)CO2 111248 CQEUPOXQBUZGNE-UHFFFAOYSA-N 255.317 3.360 0 50 CGAA Cc1ccc2c(=O)c(C(=O)c3ccccc3)coc2c1 187402 TUADUELTUXXWIL-UHFFFAOYSA-N 264.280 3.332 0 50 CGAA biogenic CC(C)CNC(=O)c1ccccc1NC(=O)C(C)(C)C 472834 VRJTWNZZVNLPEE-UHFFFAOYSA-N 276.380 3.057 0 50 CGAA Cc1ccc(OCCn2cnc3ccccc3c2=O)c(C)c1 614166 DYRVGNZUKIBFKG-UHFFFAOYSA-N 294.354 3.092 0 50 CGAA COc1cccc(-c2nn(-c3ccccc3)cc2C=O)c1 619281 MYCZBITWCCPVRC-UHFFFAOYSA-N 278.311 3.360 0 50 CGAA Cc1ccc2nsnc2c1NC(=O)c1ccccc1F 1173865 IZSUKJBFUVRYFU-UHFFFAOYSA-N 287.319 3.391 0 50 CGAA O=C(Nc1ccccc1F)OCCOc1ccccc1 1753017 OSSHMHDNRMTSBV-UHFFFAOYSA-N 275.279 3.453 0 50 CGAA C[C@H](CCc1ccccc1)NC[C@H](O)COc1ccccc1 1901930 UGMRTWWXYQCHGT-AEFFLSMTSA-N 299.414 3.037 0 50 CGAA O=Cc1ccc(-c2cccc(Br)n2)cc1 2563842 QQZYUWKHZMRZRI-UHFFFAOYSA-N 262.106 3.324 0 50 CGAA OCCc1ccc(Nc2ccc(-c3cnc[nH]3)cc2)cc1 2356151697 UQRQQORKEMYVBB-UHFFFAOYSA-N 279.343 3.355 0 50 CGAA CCCCNCCOCCOc1cccc(Cl)c1 2981021 GTEFYJUXVUUVDN-UHFFFAOYSA-N 271.788 3.125 0 50 CGAA COc1cccc(C(=O)Nc2cc(F)ccc2C)c1 3566364 ZTDSQSWILCYHOP-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA CCOc1cccc(OCCOc2ccccc2C=O)c1 2984227 NXTYEINOAFXQIJ-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA O=C(c1csnn1)N1C[C@@H]2CCCC[C@]21c1ccccc1 119109178 NRXDHHXFNXWWJQ-BBRMVZONSA-N 299.399 3.080 0 50 CGAA CC(C)n1ncc2c(-c3ccc(Cl)cc3)nc(=O)[nH]c21 22022967 HDPMRGAMKRWYRS-UHFFFAOYSA-N 288.738 3.021 0 50 CGAA C[C@H](CC1CCOCC1)Nc1c[nH]nc1-c1ccccn1 136818196 ZVFFPETWXBOIEK-GFCCVEGCSA-N 286.379 3.089 0 50 CGAA O=C(C[C@@H]1CCOC1)N1CCC[C@@H]1/C=C/c1ccccc1 356169939 SFRWJWACKVRGRM-IBHATUTGSA-N 285.387 3.117 0 50 CGAA O=C(C1CCC(C(F)(F)F)CC1)N1C[C@H]2CCC[C@@H]21 334314080 OOIFDXZGADAMTK-RSJDFQLWSA-N 275.314 3.366 0 50 CGAA CCCc1nc(CN2CCCCC[C@@H]2CCO)cs1 342014301 GTDMFFKZPNOHAH-CQSZACIVSA-N 282.453 3.223 0 50 CGAA Cn1cc(-c2ncc[nH]2)c(-c2cccc(Cl)c2)n1 72152075 QOGKMUHGRCZCIA-UHFFFAOYSA-N 258.712 3.131 0 50 CGAA O=C(C1CCOCC1)N1CCCC[C@H]1c1cccc(F)c1 77489964 ANNMGSFCIIIKRB-INIZCTEOSA-N 291.366 3.306 0 50 CGAA O=C(O)C[C@@H]1CCCN1C(=O)c1cccc(-c2ccoc2)c1 263036734 VIKBNWKOKSDPSH-HNNXBMFYSA-N 299.326 3.026 0 50 CGAA CCc1cc2c(=O)n([C@@H](C)Cc3ccccn3)cnc2s1 42437785 CGZBBRZEHQQPEA-NSHDSACASA-N 299.399 3.219 0 50 CGAA CN(C(=O)CCCCc1ccccc1)[C@@H]1CCCC[C@@H]1O 222896621 UGPQPTNBLGLJDP-SJORKVTESA-N 289.419 3.161 0 50 CGAA C1=C(C23CC4CC(CC(C4)C2)C3)N2CCN=C2S1 334157117 UEYHJJZIQOEUAV-UHFFFAOYSA-N 260.406 3.463 0 50 CGAA COC(=O)c1ccccc1-c1ccc(F)c(OC)c1 97757138 WZEUHIOIRDDRGO-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CCN(Cc1cccc(SC)c1)Cc1noc(C)n1 97528926 VMGSGZWFRCWKMD-UHFFFAOYSA-N 277.393 3.122 0 50 CGAA CCC[C@H]1C[C@@H](c2nc(-c3cnsc3)no2)CCO1 864096865 LOHSSAHLEHOMNS-ONGXEEELSA-N 279.365 3.256 0 50 CGAA Cc1ccc2nc(CN(C)C[C@@H]3CCCCO3)[nH]c2c1C 252482935 DQMOUDGNYNPDEO-AWEZNQCLSA-N 287.407 3.181 0 50 CGAA CC1=CCN(C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)CC1 270203395 ZDHUHTMIYQHQCF-UHFFFAOYSA-N 281.359 3.177 0 50 CGAA CSCC(=O)NCCc1ccc(OCCC(C)C)cc1 824881594 QJWCTOXXFNBBJO-UHFFFAOYSA-N 295.448 3.133 0 50 CGAA CC[C@@H](C)[C@@H](C)C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 630328966 WATUKGIHTRGYCJ-HKCMKHECSA-N 289.375 3.495 0 50 CGAA O=C(Nc1cnc2c(c1)CCC2)[C@@]12CCCC[C@H]1C2 1875269502 JRBWHZDIEWKVES-BLLLJJGKSA-N 256.349 3.089 0 50 CGAA Cc1ccc2c(OC[C@@H]3C[N@]3CC(C)C)cccc2n1 1875379468 RDFRAXZZBVJOQN-LIRRHRJNSA-N 270.376 3.262 0 50 CGAA CC[C@@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccc2oc(C)cc2c1 1565516233 JPVHQOOCKWCSCG-ABFRBSLYSA-N 299.370 3.285 0 50 CGAA COCC1(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)CC1 1565514875 WPFLMCIFBZNAKF-CVEARBPZSA-N 287.403 3.256 0 50 CGAA C[C@@H](CC(=O)N[C@@H]1CS[C@H](C)C1)c1ccc(F)cc1 412591660 GXUHQSSMUQOVGT-WDMOLILDSA-N 281.396 3.330 0 50 CGAA c1ccc(CN2CCC[C@H](CNC3CCCC3)C2)cc1 62426748 BPQQCPKAIZBHNI-QGZVFWFLSA-N 272.436 3.431 0 50 CGAA Cc1noc(C)c1N(C)Cc1c(Cl)cccc1C(=O)O 652416107 HUIGSVSCBPZCGJ-UHFFFAOYSA-N 294.738 3.279 0 50 CGAA Cc1cc(-c2nc(-c3ccccn3)no2)ccc1F 109500603 OGSSWKNDTOBFJT-UHFFFAOYSA-N 255.252 3.246 0 50 CGAA CC(C)NC(=O)c1ccc(Oc2ccccc2)cn1 548827682 FPTZSWHYUIAOHN-UHFFFAOYSA-N 256.305 3.012 0 50 CGAA Cc1noc([C@H]2CC[C@@H](NCc3sccc3C)C2)n1 1615614381 FNRWEAJVLRELDC-NWDGAFQWSA-N 277.393 3.174 0 50 CGAA Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1F 5199015 QUXUDJCOVLONFB-UHFFFAOYSA-N 283.306 3.123 0 50 CGAA CCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 5207034 DYSCTYPIDNOFOL-INIZCTEOSA-N 293.370 3.373 0 50 CGAA Fc1ccc(N[C@@H]2CCCN(CC3CC3)C2)cc1F 11842816 BHWOEFPKJKNIIQ-CYBMUJFWSA-N 266.335 3.251 0 50 CGAA Nc1cccc(-c2noc(-c3ccccc3F)n2)c1 11920577 RTNQIBXXYJIDEX-UHFFFAOYSA-N 255.252 3.125 0 50 CGAA NC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1 15108508 VVGQTXKDCFIQPO-UHFFFAOYSA-N 258.325 3.032 0 50 CGAA COc1ccccc1CN1CCN(C2CCCCC2)CC1 19570465 GHTVYGALNWGLQA-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA COc1ccccc1[C@@H](C)N(C)Cc1cc(C2CC2)n[nH]1 19866510 SLYCGGDHHBKDJH-GFCCVEGCSA-N 285.391 3.489 0 50 CGAA FC(F)(F)c1ccccc1-c1cnn2cccnc12 1250575307 OJQGECMTCQATTN-UHFFFAOYSA-N 263.222 3.415 0 50 CGAA O=C1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1Cl 128496 SVIKZBZCUCTWCF-CYBMUJFWSA-N 299.757 3.496 0 50 CGAA CNc1cccc(-c2cc(N)cc3c2OCCCO3)c1 2325772989 FIINAMGWGZLGDS-UHFFFAOYSA-N 270.332 3.139 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 283682 SMJUAJLIEWRRMJ-UHFFFAOYSA-N 299.326 3.109 0 50 CGAA C[C@@H](Cc1ccccc1)N(C)C(=O)c1ccccc1 399326 IBIHGEFYKQYHCD-AWEZNQCLSA-N 253.345 3.390 0 50 CGAA O=C(CCC1CCCC1)NCc1ccc2c(c1)OCO2 441154 UNCCGFBZAVXTAS-UHFFFAOYSA-N 275.348 3.002 0 50 CGAA Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)cc3)sc2n1 457827 OIZBQYWDYBMWGF-UHFFFAOYSA-N 298.367 3.432 0 50 CGAA c1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1 528057 OORWRJDBPGXPGG-UHFFFAOYSA-N 298.327 3.025 0 50 CGAA CC(C)C[C@H](N)C(=O)Nc1cccc2ccccc12 2575108 VLGDNYIGYOVDNV-AWEZNQCLSA-N 256.349 3.152 0 50 CGAA Cc1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cc1C 4484404 VPJCAIVHLPWMGB-DYVFJYSZSA-N 297.354 3.470 0 50 CGAA CC(=O)Oc1ccc(N(C(C)=O)c2ccccc2)cc1 4789075 CRQCUPIKDVRIGQ-UHFFFAOYSA-N 269.300 3.297 0 50 CGAA COc1ccc(NC(=O)Nc2ccc(C)cn2)c(OC)c1 6714569 ASAVNDVMMTZKGE-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2ccccc2C)c1 6726423 KUECWOZLUVIZTG-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA CCCc1nnc2sc(CCCc3ccccc3)nn12 6745377 FKCQYWWKBULXNR-UHFFFAOYSA-N 286.404 3.314 0 50 CGAA C[C@@H](NC(=O)Cc1cccs1)c1ccc(F)cc1 7304173 NFMVOIMBLGGCQM-SNVBAGLBSA-N 263.337 3.307 0 50 CGAA CC(C)(C)O[C@@H]1[C@]23CC=CC[C@@]2(CCCC3)CS1(=O)=O 101036677 KVJQYCVUANPZOA-NUEKZKHPSA-N 298.448 3.453 0 50 CGAA Cc1cccc(C[C@H]2CC(=O)N(c3ccccc3)C2=O)c1 100538954 RKDFPFBTGNWUHH-HNNXBMFYSA-N 279.339 3.117 0 50 CGAA Fc1c(Br)ccc(Br)c1F 55161481 RGXGEFSBDPGCEU-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA in-vitro CCOC1CC(c2nc([C@H]3CCC(F)(F)C3)no2)C1 347254270 ZPQHKKVHUXKWHS-IDKOKCKLSA-N 272.295 3.255 0 50 CGAA COc1cccc(C)c1NC(=O)c1cccc(CN(C)C)c1 65432247 SWPUAURKAKJNCN-UHFFFAOYSA-N 298.386 3.318 0 50 CGAA CCOC(=O)c1cc2cc(F)cc(Br)c2[nH]1 113324901 ZAUJOWOCPLOJNM-UHFFFAOYSA-N 286.100 3.246 0 50 CGAA CC[C@H](c1nc(CC(C)C)no1)N1Cc2ccccc2C1=O 20668246 APLYBSQOOJCNFW-CQSZACIVSA-N 299.374 3.375 0 50 CGAA c1ccc2c(c1)CCc1ccc(-n3cnnc3)cc1N2 65405634 PPASYAMXASFURE-UHFFFAOYSA-N 262.316 3.110 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@H]2c1cc(F)ccc1F 72115528 USNOMXDJHDFKOX-JTQLQIEISA-N 291.301 3.216 0 50 CGAA Cc1cc(NCc2cc(F)ccc2F)n2nc(C)cc2n1 72476103 IHYZUKODMDLOHH-UHFFFAOYSA-N 288.301 3.236 0 50 CGAA CC(C)CCNC(=O)Cc1ccc(Cl)cc1F 72115431 BRLOSGDFBUXSAP-UHFFFAOYSA-N 257.736 3.184 0 50 CGAA C[C@H](CCCC(C)(C)O)N[C@H]1CCN(c2ccccc2)C1 32553448 SYCRHRPRHUVTFA-CVEARBPZSA-N 290.451 3.185 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@H]2c1ccccc1F 72140653 RLUUYWSMFXCHPZ-NSHDSACASA-N 273.311 3.077 0 50 CGAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3N)cc1 87861895 VQYGNQHMTCORAX-AWEZNQCLSA-N 255.365 3.153 0 50 CGAA CCCOC[C@H]1CCN(C(=O)c2nccc3ccccc23)C1 426535733 WHYUWTNBVPYCLH-AWEZNQCLSA-N 298.386 3.124 0 50 CGAA Cc1nc(C)c(C)c(NCCCC[C@H]2CCCO2)n1 91433870 WPZARXKSAPOWFD-AWEZNQCLSA-N 263.385 3.163 0 50 CGAA Cc1cc(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)cc(C)n1 97360301 MZLVIAIMOVKDND-KWOWKCNFSA-N 284.403 3.349 0 50 CGAA FC(F)(F)Oc1cccc(-c2nc[nH]c3nccc2-3)c1 426411233 FMAALDCYFVLNTC-UHFFFAOYSA-N 279.221 3.475 0 50 CGAA COc1ccc(-c2cccc3[nH]ncc23)c(OC)c1OC 1240317791 RAJKILNTINFOHL-UHFFFAOYSA-N 284.315 3.256 0 50 CGAA COc1cc(Br)cc(Br)c1F 261494421 XEDDTZGPDJTNGE-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA Cc1cc(C)c(CNC(=O)N2CCCCCCC2)cn1 584896593 ZHCYAYONWQMHGS-UHFFFAOYSA-N 275.396 3.174 0 50 CGAA CCc1nnc(CNc2ccc3nc(C)oc3c2)s1 585137298 QYXYZLQSKWEXMB-UHFFFAOYSA-N 274.349 3.162 0 50 CGAA CC(C)N(Cc1ccccc1)c1ccc(CC(=O)O)cc1N 675067626 LAFVJBUFNBSOMN-UHFFFAOYSA-N 298.386 3.311 0 50 CGAA CCCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2978318 MEUROGLZWZSCPS-QMMMGPOBSA-N 276.163 3.287 0 50 CGAA Cc1cnc(/C=C/c2nc(-c3ccc(C)c(F)c3)no2)[nH]1 1875339349 GFBJJUHZJAQLCJ-AATRIKPKSA-N 284.294 3.386 0 50 CGAA CCN(CC)[C@H]1CCN(c2ncc(C(F)(F)F)s2)C1 276782702 OKAQRJFMPNZRBQ-VIFPVBQESA-N 293.358 3.082 0 50 CGAA Cc1n[nH]c2c(N[C@H](c3ccccc3)C(C)C)ncnc12 225537150 BBBQXJMFVAZOKR-ZDUSSCGKSA-N 281.363 3.471 0 50 CGAA CCc1cc(Oc2ncnc3c2ncn3C)ccc1Cl 599435674 KVXNUEIFLGIWBM-UHFFFAOYSA-N 288.738 3.371 0 50 CGAA c1nc(Cc2nc([C@@H]3CCC[C@@H]4C[C@H]43)no2)cs1 664916480 MBARXPNXKDACIL-FBIMIBRVSA-N 261.350 3.021 0 50 CGAA COc1ccnc(-c2cnc3cc(F)ccc3c2)c1 1875249486 VTYNEDKICPFGLZ-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA C[C@@H](CCN(C)c1ncccc1Cl)N1CCCC1 1704308992 UQGCEQOOKQZDCB-LBPRGKRZSA-N 267.804 3.046 0 50 CGAA Cc1cc(CN(C)C(=O)c2csc(C(C)(C)C)n2)no1 263980125 KFMKOMDGTLAPKX-UHFFFAOYSA-N 293.392 3.009 0 50 CGAA Cc1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cs1 13327082 IKINUOPVAIOQMR-UHFFFAOYSA-N 294.401 3.086 0 50 CGAA OC12C[C@H]3C[C@@H](C1)CC(NCC1CCCCC1)(C3)C2 13729425 AJWUXVCGGBOKFY-RYTJFDOTSA-N 263.425 3.240 0 50 CGAA COCCOc1ccc(NC(=O)NC2CCCCC2)cc1 14646322 UGHFHHWNZFNCQV-UHFFFAOYSA-N 292.379 3.166 0 50 CGAA c1cnc2cc(-c3nccn3CC3CCNCC3)ccc2c1 1857695045 RFZPSDKAGLTYTN-UHFFFAOYSA-N 292.386 3.098 0 50 CGAA NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1 4631293 YZZVIKDAOTXDEB-SNVBAGLBSA-N 295.358 3.013 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)[C@H]2CCCC2(C)C)on1 335851389 WRWVONYQCCZDHL-OLZOCXBDSA-N 276.380 3.473 0 50 CGAA CC(C)C[C@H](Cc1cccc(-c2cnc(N)nc2)c1)C(=O)O 901052993 OXNZAXVEVKNRMF-CQSZACIVSA-N 299.374 3.015 0 50 CGAA Cc1noc(C)c1-c1ccc([C@@H]2CCCC(=O)N2)cc1 904767534 VXORQRHGYBODID-AWEZNQCLSA-N 270.332 3.300 0 50 CGAA OC1([C@@H]2CCCN2Cc2ccc3ccccc3c2)CC1 1772804927 FBGSGPIVYRNIHH-KRWDZBQOSA-N 267.372 3.329 0 50 CGAA CO[C@@H]1CCCC[C@H]1NCCc1c[nH]c2ccccc12 4891776 KJHFHAALQQNXMP-IAGOWNOFSA-N 272.392 3.258 0 50 CGAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Cl 239274648 AMQBBWMQJONXHH-RBJBARPLSA-N 293.750 3.025 0 50 CGAA COc1cc(NC(=O)c2cc(C)cs2)ccc1C(=O)O 379173910 DZYVIOOETPPJPA-UHFFFAOYSA-N 291.328 3.016 0 50 CGAA CCCn1cc(CNc2ccccc2C(C)C)nn1 714461217 UDOCXBDCXZFKIH-UHFFFAOYSA-N 258.369 3.424 0 50 CGAA c1ccn(-c2cnc(-c3ccc4cnccc4c3)cn2)c1 2325855319 SGPPPJJSTCWREA-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA COc1ccc(CCNC(=O)Nc2ccc(C)cc2)cc1 137527 KHVFZEUFXGCJIX-UHFFFAOYSA-N 284.359 3.368 0 50 CGAA CCOc1ccc(C(=O)Nc2cccnc2)cc1Cl 262172 WXOHUGVCQWHSES-UHFFFAOYSA-N 276.723 3.386 0 50 CGAA COc1cc(SC)ccc1C(=O)Nc1ccccn1 285639 PHSNPJRFFICRGE-UHFFFAOYSA-N 274.345 3.064 0 50 CGAA O=C(CSc1nc2n(n1)CCCCC2)c1cccs1 401027 QFFFXSBJNANMRG-UHFFFAOYSA-N 293.417 3.041 0 50 CGAA CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(C)=O)ccc12 452969 RVULFKDTPWTNLS-GFCCVEGCSA-N 288.343 3.410 0 50 CGAA Cc1cccc(OCCn2cnc3ccccc3c2=O)c1C 614140 GCHCDMPQLHTORX-UHFFFAOYSA-N 294.354 3.092 0 50 CGAA CC(C)CC(=O)Nc1nc2ccc(F)cc2s1 1262021 LYXRGHYSQBVCJB-UHFFFAOYSA-N 252.314 3.420 0 50 CGAA CCCCc1cc(=O)oc2cc(OCC(C)=O)ccc12 1902758 BAUMYRGKQXUMCI-UHFFFAOYSA-N 274.316 3.103 0 50 CGAA biogenic CCCCSc1nc2ccccc2n1CC(=O)O 2481765 MPVWBSXUPRXRNF-UHFFFAOYSA-N 264.350 3.013 0 50 CGAA COc1cccc2cc(-c3ccccc3)c(=O)oc12 2839703 DPBUTRVKKSUGHH-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA Cc1noc(C)c1-c1ccc(Cl)c(C(=O)O)c1 4553158 QNQYOWGBDDAKQE-UHFFFAOYSA-N 251.669 3.310 0 50 CGAA CCOC(=O)Cc1csc(-c2ccccc2F)n1 4842018 KAMZBPFZUXGACP-UHFFFAOYSA-N 265.309 3.055 0 50 CGAA Cc1nc(C(=O)Nc2cc(Cl)ccc2C)co1 22606368 BVTBXJSDHAKLSY-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA CCOC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 9114417 SHRQZRIOMFXFRT-UHFFFAOYSA-N 273.288 3.017 0 50 CGAA Cc1nnc(SCC(=O)Nc2cccc(F)c2C)s1 9189678 YHIUDBZVMKWNON-UHFFFAOYSA-N 297.380 3.025 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1cnc(C)nc1C 65497286 RODQJRWMOCAVJZ-UHFFFAOYSA-N 287.363 3.129 0 50 CGAA CSc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 23633980 LSUIQIAYVWTJMI-UHFFFAOYSA-N 287.432 3.017 0 50 CGAA CC1(C)CN(c2cnccn2)C[C@H]1c1ccccc1 301755236 XILZRVXKWREXAI-AWEZNQCLSA-N 253.349 3.107 0 50 CGAA O=C(O)c1ccc(Nc2cnc3ccccc3n2)cc1 2508407 GOVKQIYUNUCKKD-UHFFFAOYSA-N 265.272 3.072 0 50 CGAA Cc1cc(C)c2cc(CN3CCO[C@@H](C(F)F)C3)[nH]c2c1 606442589 HVKZLXLJXZACTB-OAHLLOKOSA-N 294.345 3.251 0 50 CGAA CCC(=O)O[C@@]1(c2ccccc2)CCN(C(C)C)[C@@H]1C 33878996 TZKMUTIJRAEZBG-PBHICJAKSA-N 275.392 3.338 0 50 CGAA O=C(O)c1cccc(-c2cnn(-c3ccccc3)c2)c1 33428717 HRVHKCQOHDEUMH-UHFFFAOYSA-N 264.284 3.238 0 50 CGAA Cc1noc(-c2cccc(NC(=O)c3cccs3)c2)n1 33012770 MMBFPQNQBLKPEM-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA CCc1nnc(S)n1-c1cccc(Cl)c1Cl 6395621 XLXJRRRFOSHFMF-UHFFFAOYSA-N 274.176 3.425 0 50 CGAA Cc1ccc(C(=O)N(C)[C@H](C)c2c(C)n[nH]c2C)cc1C 215428768 BZYMANBWMBOVPJ-CQSZACIVSA-N 285.391 3.477 0 50 CGAA CN(C)[C@@H]1CCc2[nH]c3ccc(Br)cc3c2C1 71789858 ALROKAKJPVGNST-SNVBAGLBSA-N 293.208 3.349 0 50 CGAA C[C@H](CC1CC1)N1CCC2(CC1)Nc1ccccc1NC2=O 82134854 HGQZQSCBMPKHBB-CYBMUJFWSA-N 299.418 3.074 0 50 CGAA CC(=O)N1CC[C@@]2(CCCN(CCC3CCCCC3)C2)C1 426492729 AULXAHUWJFSGJO-GOSISDBHSA-N 292.467 3.291 0 50 CGAA CCSCCNC(=O)Nc1ccc(C)cc1F 95501045 NXCLGKGSIKBINB-UHFFFAOYSA-N 256.346 3.009 0 50 CGAA CCc1cc(NC[C@H]2CCN(c3cccc(C)c3)C2)ncn1 95365454 JCPAWNHVPUUFQV-OAHLLOKOSA-N 296.418 3.286 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 245229767 FHZRRTPBAZRNLJ-DUBDDPSESA-N 289.762 3.184 0 50 CGAA c1ccc(C[C@@H](NCCn2cncn2)C2CCCCC2)cc1 358100818 QKTGSMZVFWPOMR-GOSISDBHSA-N 298.434 3.059 0 50 CGAA CC(=O)N1c2ccc(Br)cc2C[C@@H]1C(C)C 261508556 UOHHKNOUXBVOSR-CYBMUJFWSA-N 282.181 3.383 0 50 CGAA CCO[C@H](CC)CNC(=O)Nc1ccc(Cl)cc1F 299761063 UDFJKMOUQBWYNA-SNVBAGLBSA-N 288.750 3.416 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@@H](C)C(C)(C)O 584901611 HNGFRONWMXYBOB-NSHDSACASA-N 294.826 3.421 0 50 CGAA CC(C)(C)OC(=O)N1CCNC[C@H]1c1ccc(Cl)cc1 55168327 BYPYEMNCKKTEFT-ZDUSSCGKSA-N 296.798 3.221 0 50 CGAA in-vitro CC(C)(C)OC(=O)NCc1ccc(C(F)(F)F)cn1 40542183 KLBRLCPKYUNNEB-UHFFFAOYSA-N 276.258 3.125 0 50 CGAA in-vitro COc1ccc(-c2nnc(N3CCCC[C@@H](C)C3)o2)cc1 641498164 XIAHZIWIVAVDOL-GFCCVEGCSA-N 287.363 3.372 0 50 CGAA CC[C@H](c1ccc(F)cc1)N1CCC[C@@H](CCC(N)=O)C1 195530602 SUUXUWYCFMUDLT-XJKSGUPXSA-N 292.398 3.254 0 50 CGAA N[C@@H]1CCCCC[C@@H]1Nc1cnn(-c2ccccc2F)c1 574748916 TXWYCFDPMUCXJP-CABCVRRESA-N 288.370 3.083 0 50 CGAA C[C@H](CCC1CC1)N[C@H]1COc2ccc(F)cc2C1 581995408 JIDWTNQHAZJYFU-IAQYHMDHSA-N 263.356 3.298 0 50 CGAA Cc1cc(C)n(C[C@H](C)N2CCC(c3ccncc3)CC2)n1 1506396223 DJPOVHDRDRZRNZ-INIZCTEOSA-N 298.434 3.163 0 50 CGAA CC(C)(NCc1cnns1)c1cccc(Cl)c1 253430417 QPIIOTWTLYNJMQ-UHFFFAOYSA-N 267.785 3.216 0 50 CGAA CC(C)Cn1c(C(=O)C2CCOCC2)nc2ccccc21 1772807517 YGIOFKMILVTGTI-UHFFFAOYSA-N 286.375 3.302 0 50 CGAA Cc1cc(C)c(C)c(OCC(=O)c2ccc(O)cc2O)c1 5175423 HGBQRRBZYIEARV-UHFFFAOYSA-N 286.327 3.285 0 50 CGAA Cc1cc(C(=O)N2CCOCC2)sc1-c1ccccc1 13326414 HNOSOJCPLCGPPO-UHFFFAOYSA-N 287.384 3.196 0 50 CGAA Cc1csc(NC(=O)c2csc(C)c2C)n1 16603709 RASVNSGAQRGIGQ-UHFFFAOYSA-N 252.364 3.382 0 50 CGAA COc1cccc(CNCCc2ccccc2)c1OC 19568138 YRDXSDXMPHOCBI-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA CC(C)C1CCC(NC(=O)c2cc3n(n2)CCCC3)CC1 450138849 FCUXPPUWAMSOHS-UHFFFAOYSA-N 289.423 3.164 0 50 CGAA CNc1ccc(Cl)c(C(=O)N[C@@H](C)C2(OC)CCC2)c1 332468221 LMEFEIDHQSULME-JTQLQIEISA-N 296.798 3.069 0 50 CGAA C[C@H]1c2ccsc2CCN1C(=O)[C@@H]1CSCCS1 849199708 VZRWORZCGRGQCO-CABZTGNLSA-N 299.486 3.042 0 50 CGAA CCS[C@@H]1CCC[C@H]1NCc1nc(C(C)(C)C)no1 348483055 YHHISGQMSQJYKV-GHMZBOCLSA-N 283.441 3.131 0 50 CGAA C[C@H](Cc1ccccc1)NC[C@@](C)(O)c1ccccc1 62186132 GAINZRFXVQNBJZ-CRAIPNDOSA-N 269.388 3.115 0 50 CGAA C1CCC2(CC1)CC(N[C@H]1CCO[C@@]3(CCOC3)C1)C2 335232633 OABVBMZJKLBFOJ-YOEHRIQHSA-N 279.424 3.027 0 50 CGAA CCCN1CCC[C@@H](NCc2cccc3cc[nH]c23)C1 952984493 UWMWVCIMQQKRBD-MRXNPFEDSA-N 271.408 3.132 0 50 CGAA Cc1onc(-c2ccccc2)c1NC(=O)c1cncs1 2325855117 ISBMNHGKBZJEPI-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA O[C@H](CNCc1cccc2ccsc12)c1ccco1 2325869887 AATKHGVWLBJSBN-CYBMUJFWSA-N 273.357 3.318 0 50 CGAA O=C(O)c1ccc(COc2ccc3ccc(=O)oc3c2)cc1 82486 OKAIWTQEFODSTO-UHFFFAOYSA-N 296.278 3.070 0 50 CGAA biogenic COc1ccc(C(=O)Nc2cc(C)c(O)c(C)c2)cc1 92443 NXZMZRKVLJMTRZ-UHFFFAOYSA-N 271.316 3.270 0 50 CGAA C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O 294742 GSEDOKJYMYFOSX-NSHDSACASA-N 251.285 3.044 0 50 CGAA CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1 357634 HVHKOSSERGSRCI-UHFFFAOYSA-N 298.367 3.016 0 50 CGAA Cc1ccccc1OCCn1c([C@H](C)O)nc2ccccc21 572470 CMXNSIFGFDYLNX-AWEZNQCLSA-N 296.370 3.477 0 50 CGAA CC(C)OC(=O)Nc1nnc(Cc2ccccc2)s1 1018114 ODAFCWLPSVFRAS-UHFFFAOYSA-N 277.349 3.086 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@@H](C)CCCC(C)C)cc1 2991756 YOAQEYAMBZIULQ-AWEZNQCLSA-N 283.437 3.488 0 50 CGAA Cc1cccc(C)c1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 4794894 GOLSKGZLRARSGY-QWHCGFSZSA-N 275.348 3.133 0 50 CGAA O=C(Nc1cc(F)ccc1F)NC1CCCCC1 6741365 AEGXHXBUXKXAEC-UHFFFAOYSA-N 254.280 3.419 0 50 CGAA O=C(Nc1cccc(F)c1)[C@@H]1COc2ccccc2C1 8843800 DZIBPPPEUWGNNW-LBPRGKRZSA-N 271.291 3.016 0 50 CGAA CCOCCOc1ccc(NC(=O)c2ccccc2)cc1 9878332 IDBSAZYKOMGNLH-UHFFFAOYSA-N 285.343 3.354 0 50 CGAA NC(=O)c1ccc(Nc2ccnc3c(F)cc(F)cc23)cc1 54202477 WEWXQNOETAJLSV-UHFFFAOYSA-N 299.280 3.356 0 50 CGAA CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1 67894829 CGVDPPYVIYPJPT-UHFFFAOYSA-N 266.300 3.407 0 50 CGAA Cc1cc(OCCCN2CCN(C)CC2)ccc1C(C)C 20118652 HWQDSJGKPPARJF-UHFFFAOYSA-N 290.451 3.135 0 50 CGAA Cc1cccc(NC(=O)CCc2nc(-c3ccco3)no2)c1 21524038 OXBIEKYOERBZPA-UHFFFAOYSA-N 297.314 3.209 0 50 CGAA C[C@@H]1C[C@@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1 189 WZHCOOQXZCIUNC-BPLDGKMQSA-N 276.376 3.478 0 50 CGAA biogenic,world Cc1ccc(CN(C)Cc2ccnc(C(C)C)n2)o1 215538369 OFPIYUARTLMDEZ-UHFFFAOYSA-N 259.353 3.133 0 50 CGAA c1csc(-c2nc(CNc3ccc4cc[nH]c4n3)no2)c1 72432098 CXVDSOHGVUWGNX-UHFFFAOYSA-N 297.343 3.287 0 50 CGAA O=C(c1ccon1)N1CCCC[C@@H]1c1nc2ccccc2o1 370599097 NVKQGECFGQKJAW-CYBMUJFWSA-N 297.314 3.183 0 50 CGAA CC(=O)[C@@H](c1ccccc1)c1cccc2c1NCC2 71772309 OPHZPCGVXXMJCO-INIZCTEOSA-N 251.329 3.376 0 50 CGAA Oc1ccc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)nc1 71770881 RADHUYUUBOPPDK-HNNXBMFYSA-N 298.386 3.235 0 50 CGAA N=c1cc[nH]c2c(-c3ccc4c(c3)OCCO4)cccc12 426690564 JDJUNZJWVQGXLR-UHFFFAOYSA-N 278.311 3.086 0 50 CGAA CCOC(=O)c1ccc(OCc2ccccc2)c(OC)c1 44200246 NCMSHHQTVHPWPA-UHFFFAOYSA-N 286.327 3.451 0 50 CGAA CC(C)CCNCCOc1ccccc1Br 49592597 AANQSHUEBQWDDV-UHFFFAOYSA-N 286.213 3.464 0 50 CGAA COc1cccc(OC)c1-c1cnn([C@H]2CCCCO2)c1 426477959 GGHPZMRWHYEBNY-OAHLLOKOSA-N 288.347 3.266 0 50 CGAA CC[C@H](NC[C@@H](C)[S@](C)=O)c1cccc(Cl)c1F 161957073 YSAJLKRVWAIHRD-RJVCPDIVSA-N 291.819 3.287 0 50 CGAA COC(=O)c1cc(OC)cc(-c2ccccc2C)c1 97757268 PDOHAOUTJKTFRY-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA Cc1ncc(C(=O)N[C@@H]2CCCc3cc(F)ccc32)c(C)n1 182321238 HVSCOYRZQXSEGA-MRXNPFEDSA-N 299.349 3.040 0 50 CGAA CCn1cc(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@H]2C)cn1 247502442 VBJRLSBZTLIFMB-CPUCHLNUSA-N 297.402 3.310 0 50 CGAA CC(C)c1ncncc1C(=O)NCCC1=CCCCC1 298627578 COLRJPLRPHTEQL-UHFFFAOYSA-N 273.380 3.220 0 50 CGAA C[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)C1=O 257346390 ANHNBZJWTALDIZ-VHYSLAALSA-N 250.382 3.179 0 50 CGAA O=C(O)CCCC(=O)NC1(c2ccc(Cl)cc2)CCC1 252478855 AWFMQZPFLMYMHA-UHFFFAOYSA-N 295.766 3.090 0 50 CGAA NCc1c(Cl)cc(OCC(F)F)cc1Cl 575442497 XGNLTMAEIKZRBU-UHFFFAOYSA-N 256.079 3.096 0 50 CGAA O=C(CC1CCCC1)NCCCC[C@@H]1CCCO1 584902640 QVUQQDNUWHUYQL-CQSZACIVSA-N 253.386 3.032 0 50 CGAA Cc1nccn1-c1ccc(CN[C@@H]2CCCSC2)cc1 584890302 USRGXHGIJVFJKB-OAHLLOKOSA-N 287.432 3.166 0 50 CGAA O=C1NCCCN1c1cccc(-c2ncccc2Cl)c1 1875317088 MZXSGQXOZWFQOY-UHFFFAOYSA-N 287.750 3.322 0 50 CGAA c1cncc(-c2ccc(OC[C@@H]3C[N@]3C3CCC3)cc2)c1 1875379303 PPWBZQFAIPFIEY-FXAWDEMLSA-N 280.371 3.364 0 50 CGAA Cc1cn(C(C)C)cc1C(=O)NC1([C@H]2CCCO2)CCC1 1875396418 GRGBOPKHMCKSDY-OAHLLOKOSA-N 290.407 3.209 0 50 CGAA COc1ccc([C@@H](C)Nc2ncnc3[nH]ccc23)c(OC)c1 1336898197 IMROBASPHJGVHN-SNVBAGLBSA-N 298.346 3.148 0 50 CGAA Cc1ccoc1CNC(=O)[C@H]1C[C@@H]1c1ccccc1 412361245 MMRNWMILFFHBRP-KGLIPLIRSA-N 255.317 3.008 0 50 CGAA CC[C@@H](C)Oc1cc(-c2nc([C@H]3CCCO3)no2)ccn1 274050309 DARKGNNMUNGZIR-ZYHUDNBSSA-N 289.335 3.160 0 50 CGAA CCN(C[C@H]1CCCN1CC)C(=O)CCC1CCCC1 170599149 ZPNDNUKMGPIWRD-MRXNPFEDSA-N 280.456 3.290 0 50 CGAA CCCC[C@H](C)C(=O)N1CCSc2ccncc21 281813237 HAVBJWYQVRJCGR-NSHDSACASA-N 264.394 3.347 0 50 CGAA COC1(C)CCN(c2cc(Cl)c3ncccc3n2)CC1 663770923 QRVMRFAVRQGGOA-UHFFFAOYSA-N 291.782 3.289 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1C[C@H]2CCC[C@H]21 766257037 HTASRAXFVVIEEJ-MWLCHTKSSA-N 265.744 3.060 0 50 CGAA Cc1cc(N2CCC[C@H]2CCO)c2cc(F)ccc2n1 777821526 DCKGCNXVFXZUNH-ZDUSSCGKSA-N 274.339 3.034 0 50 CGAA CC[C@@H](Cn1ccnc1)NCc1ccc(F)cc1Cl 1506409931 AUOAUOGHJHIAET-ZDUSSCGKSA-N 281.762 3.244 0 50 CGAA COc1ccc2c(C)c(C(=O)Nc3cnn(C)c3C)oc2c1 1506425328 LWKGFDQNMPZLDV-UHFFFAOYSA-N 299.330 3.044 0 50 CGAA C1=CC[C@H]2CN([C@@H]3CCN(c4ccccc4)C3)C[C@H]2C1 1506422759 DIXNATNNGZLUIE-SOLBZPMBSA-N 268.404 3.163 0 50 CGAA Oc1c(Br)cc(F)cc1Br 409178 RRAZCUUOWIDAJS-UHFFFAOYSA-N 269.895 3.056 0 50 CGAA in-vitro Cc1noc(NC(=O)[C@@H](C)n2cccn2)c1-c1ccccc1 1529187649 XAYFXYZSZDIQBW-GFCCVEGCSA-N 296.330 3.046 0 50 CGAA CCOC(=O)c1cc2ccc(Br)cc2[nH]1 2383949 FVMZWWFKRMBNSZ-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA in-vitro COC[C@H]1CCN(Cc2cccc(Cl)c2Cl)C1 215345419 TUSBWMJVERWICH-JTQLQIEISA-N 274.191 3.462 0 50 CGAA C[C@@H](C=C1CCCCC1)NCC1([S@](C)=O)CCC1 1615056394 KIPBWLCXUWZWJI-UGSOOPFHSA-N 269.454 3.156 0 50 CGAA Fc1cccc(CC[C@H]2CCCN(Cc3c[nH]cn3)C2)c1 11936597 WRBGXZILUDVGEP-OAHLLOKOSA-N 287.382 3.394 0 50 CGAA CCN(C(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1 2814833 UJHPMPSEWURGPF-UHFFFAOYSA-N 292.338 3.404 0 50 CGAA CC(C)c1cccc(C(C)C)c1OCCCNCCO 2901198 BGNGFZHNOXUHAE-UHFFFAOYSA-N 279.424 3.284 0 50 CGAA CC(=O)Nc1ccc(NC(=O)CC2CCCC2)cc1 3462614 XFPNXKXUNOGRNZ-UHFFFAOYSA-N 260.337 3.164 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccccc1F 6730217 HJHLKDMXYYDXDX-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA CC(C)C(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1 4998112 JJIAFKBFGRLUEA-VIFPVBQESA-N 293.754 3.223 0 50 CGAA COc1ccc([C@@H](C)N[C@H]2CCCC[C@@H]2O)c(Cl)c1 424287705 YGZKLMSLNHJHBE-ONERCXAPSA-N 283.799 3.303 0 50 CGAA Cn1cccc1CNC(=O)c1nc2ccccc2cc1Cl 354918378 VOXPLXFGYDZNDC-UHFFFAOYSA-N 299.761 3.157 0 50 CGAA C[C@H](CC(=O)O)n1cc(-c2cccc(OC(F)F)c2)cn1 901109283 HHQRBKBRLKWJIY-SECBINFHSA-N 296.273 3.187 0 50 CGAA Cc1cccc2oc(C(=O)N3CCC[C@H]3c3ncon3)cc12 820113085 PXDLYRSOLGUHCN-LBPRGKRZSA-N 297.314 3.102 0 50 CGAA C[C@H]1C[C@@H](C(=O)O)CCN1C(=O)C1CCCCCCC1 235574832 JJYKWISNPYCZKS-JSGCOSHPSA-N 281.396 3.059 0 50 CGAA O=S(=O)(Cc1ccccc1Cl)Nc1ccccc1F 1446082 YGSUZFLMGZUPGN-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA C1=C(c2ccc(OC3CCOCC3)cc2)COCC1 2325787246 MSXVIIMXOCPIRB-UHFFFAOYSA-N 260.333 3.048 0 50 CGAA O=C1N[C@H](c2cccc(Cl)c2)Nc2ccccc21 290883 CHTHIDWUTAJPBR-CYBMUJFWSA-N 258.708 3.194 0 50 CGAA COc1ccc2c(C)c(C(=O)NCC(C)C)oc2c1OC 294871 SUERQOHYZZXKCS-UHFFFAOYSA-N 291.347 3.144 0 50 CGAA C[C@]1(c2ccccc2)C[C@H](O)C[C@H](c2ccccc2)N1 4104275 UIYVXTMJZHAIIU-KZNAEPCWSA-N 267.372 3.387 0 50 CGAA COc1ccc(C)cc1NC(=O)c1cc(C)oc1C 7971448 YOHVMIJXJCBDTB-UHFFFAOYSA-N 259.305 3.466 0 50 CGAA COCCOc1ccc(NC(=O)c2cccs2)cc1 14646223 XHBPRAMOKLDWKV-UHFFFAOYSA-N 277.345 3.026 0 50 CGAA c1cncc(CN(Cc2ccsc2)C[C@H]2CCOC2)c1 55343104 HAUNYQXLOZOHHF-OAHLLOKOSA-N 288.416 3.182 0 50 CGAA OC[C@@H]1CCCN1Cc1cccc(OCc2ccccc2)c1 23280639 HEVGFXXEGDLDCR-SFHVURJKSA-N 297.398 3.222 0 50 CGAA Cc1ccc(Nc2ncc3c(n2)C[C@H](C)CC3=O)cc1 10156834 BAFPXHFNDNHTER-NSHDSACASA-N 267.332 3.294 0 50 CGAA CCCOc1ccc(-c2c(C)n(O)c(C)c(C)[n+]2=O)cc1 136087583 LLHNHBSVHFBVQM-UHFFFAOYSA-N 289.355 3.021 0 50 CGAA COc1cccc(CN[C@@H]2CCc3ccccc3C2)c1OC 23282835 VXWGYHRFWPYUID-QGZVFWFLSA-N 297.398 3.351 0 50 CGAA O=C(N[C@@H]1CC[C@H]2CCC[C@H]2C1)c1cncnc1C1CC1 333206015 SGEKCAAWGXLREP-KWCYVHTRSA-N 285.391 3.053 0 50 CGAA O=Cc1cc(Cl)ccc1OC(=O)c1cccs1 310087 RHZXOSHYMNIJPY-UHFFFAOYSA-N 266.705 3.433 0 50 CGAA Sc1cc(N2CCCCC2)c(-c2ccccc2)nn1 5769946 IARYYXHIESMNAG-UHFFFAOYSA-N 271.389 3.423 0 50 CGAA COc1cccc(OC)c1-c1noc(-c2cccc(C)n2)n1 32534888 RATHXSPWFOLHLL-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA COc1cccnc1NC(=O)c1cc(C(C)C)oc1C 241371252 MLRFCFVIABVERR-UHFFFAOYSA-N 274.320 3.367 0 50 CGAA Cc1cnc(Br)c(NC(=O)NC2CCCC2)c1 292119990 UKXLZIZFZKYKAE-UHFFFAOYSA-N 298.184 3.217 0 50 CGAA CCCn1nc(C)c(CNc2ncc(C)c(CC)n2)c1C 426491381 GZZVHWWSMISGNP-UHFFFAOYSA-N 287.411 3.183 0 50 CGAA CCN(CCO)C(=O)c1cccc(-c2sccc2C)c1 426549883 GODLAAYGAWPZCA-UHFFFAOYSA-N 289.400 3.178 0 50 CGAA CCN(C[C@@H]1CCCCO1)C(=O)Nc1cccc(OC)c1 96152338 UXTRUBAIEKKXQV-HNNXBMFYSA-N 292.379 3.118 0 50 CGAA Cc1nc(NCc2cc(CC(C)C)no2)c2cccnc2n1 95371813 QXROUFFOIWRYQK-UHFFFAOYSA-N 297.362 3.132 0 50 CGAA C[C@@H]1CN(c2cnc3ccccc3n2)CC[C@@]1(O)C1CCC1 91914702 BOAZXXBMBPZGNU-ACJLOTCBSA-N 297.402 3.007 0 50 CGAA CCOc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1Cl 96142296 GZOKFHJQASDRDI-SNVBAGLBSA-N 294.738 3.293 0 50 CGAA CCCN(CCC1=CCCCC1)Cc1noc(C)n1 252510283 ZGDIXWCGTUBITG-UHFFFAOYSA-N 263.385 3.481 0 50 CGAA C[C@@H](NC(=O)N(C)CC(F)(F)F)c1cc(F)cc(F)c1 534640924 PZSDXGGZWQEQPO-SSDOTTSWSA-N 296.239 3.230 0 50 CGAA CCc1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1 299786653 NOUAOIDGDWMXDU-ZNMIVQPWSA-N 283.375 3.325 0 50 CGAA CCOC(=O)c1ccnc(C(F)(F)F)c1Br 390448928 VIGQAULFGVMLFM-UHFFFAOYSA-N 298.058 3.040 0 50 CGAA C[C@@H](NC(=O)c1nn(C)c2ccccc12)C1=CCCCC1 820723410 YPCYCFHSKNUXJA-GFCCVEGCSA-N 283.375 3.192 0 50 CGAA C[C@@H](NC1CSCCSC1)C1=CCCCC1 820723400 VNHOBYAVJNAXMD-LLVKDONJSA-N 257.468 3.314 0 50 CGAA Cc1nc(N[C@H]2C[C@H](C)O[C@H](C)C2)cc(-c2ccccn2)n1 1875255349 GPBARILYWBUBHY-DABQJJPHSA-N 298.390 3.215 0 50 CGAA c1cncc(Cc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)c1 1875383795 AXCSOQGAULBARA-RXVVDRJESA-N 294.398 3.145 0 50 CGAA O=c1c2c(Cl)cccc2ncn1[C@H]1C[C@H]2CC[C@@H]1C2 1565516086 DEHBDTRJLYYRLW-CWSCBRNRSA-N 274.751 3.411 0 50 CGAA Brc1cccc2c1OCC1(CC1)CO2 74937876 ARFCYTDJLCCBPB-UHFFFAOYSA-N 255.111 3.001 0 50 CGAA in-vitro CCOC(=O)Nc1ccc(NC(=O)c2ccncc2C)cc1 170597928 PKCYWACCVJQSHA-UHFFFAOYSA-N 299.330 3.211 0 50 CGAA CCS[C@H]1CCCCN(C(=O)C2(C(F)F)CC2)C1 585089627 PDUDWBBLSZHZDP-JTQLQIEISA-N 277.380 3.166 0 50 CGAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@H]1CCc2cccnc21 585122587 DEITXTXAOJHDAW-HNKHHVNMSA-N 284.403 3.054 0 50 CGAA CCc1ccc2occ(C(=O)NCCCC(C)=O)c2c1 408518480 JYNQFBIEPFHTJC-UHFFFAOYSA-N 273.332 3.094 0 50 CGAA CC[C@H](C)[C@@H](NC(=O)c1ccc(O)cc1F)C(F)(F)F 408514863 SYYQMNPQVFPJON-WRWORJQWSA-N 293.260 3.238 0 50 CGAA C/C(=C\C(=O)OC[C@@H]1CCCCO1)c1ccccc1 193670395 QQKASOIVYQGSMH-FQNOHDAGSA-N 260.333 3.202 0 50 CGAA COc1cccc2c(N3CC[C@@H]4C[C@@H]4C3)cc(C)nc12 664522541 FWZFDJCAXQUJIL-CHWSQXEVSA-N 268.360 3.398 0 50 CGAA O=C(Oc1ccccc1)c1ccc(Br)o1 364478 PDOKPQVRACLJOP-UHFFFAOYSA-N 267.078 3.261 0 50 CGAA CC(=O)c1ccc(O[C@@H](C)c2snnc2C)cc1 1615055003 FNDHDXISYLVISU-JTQLQIEISA-N 262.334 3.189 0 50 CGAA CO[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 452056 YPAQDBMWLCEHKA-HNNXBMFYSA-N 289.762 3.344 0 50 CGAA CNC(=O)c1ccccc1-c1cc(Cl)c(O)cc1C 1772809810 FBMDAOIXGHZMHH-UHFFFAOYSA-N 275.735 3.381 0 50 CGAA CC(C)Cc1ccc(C(=O)N2C[C@@H]3C[C@@]3(C)C2)cc1 1775976855 ALZPVTIWOGXVOH-RDJZCZTQSA-N 257.377 3.367 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 5471697 VRKQUKQNKQRDAE-KBPBESRZSA-N 289.375 3.387 0 50 CGAA COc1ccc(CC(=O)N[C@H](C)c2ccccc2OC)cc1 5510812 RHCVGQNZBXAVQH-CYBMUJFWSA-N 299.370 3.124 0 50 CGAA CC(C)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 12381829 YXSNWAHWXPKSCT-UHFFFAOYSA-N 293.754 3.004 0 50 CGAA C[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 12383635 MSEWBUNMPYHGDH-RDRICISKSA-N 265.356 3.447 0 50 CGAA Cc1cc(N2CCC[C@@H](CO)C2)nc2ccc(Cl)cc12 16671286 JNYHWHSVKGZXJS-GFCCVEGCSA-N 290.794 3.405 0 50 CGAA Cc1cccc(OC2CCN(CCn3ccc(C)n3)CC2)c1 19147313 IFTPWMMVLFFJQL-UHFFFAOYSA-N 299.418 3.043 0 50 CGAA CC(C)[C@H]1C=CCN1C(=O)c1ccc(C(F)(F)F)nc1 1857691197 ZSWCVIZZSJKGGP-LLVKDONJSA-N 284.281 3.137 0 50 CGAA Fc1ccccc1-n1cc(Nc2ncncc2Cl)cn1 302674440 TUWDZCFYRZICEE-UHFFFAOYSA-N 289.701 3.198 0 50 CGAA Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(=O)O)CC2)c(C)s1 1875287352 GSANQAWHWPGJML-NEPJUHHUSA-N 295.404 3.128 0 50 CGAA CC[C@H](C)NCCOCCOc1ccc(C)cc1Cl 2825071 GDAGSMSSCCREMI-ZDUSSCGKSA-N 285.815 3.432 0 50 CGAA Cc1ccc(C(=O)Cn2cnc3ccccc32)cc1 408556 DPCDIJVEQUYMKO-UHFFFAOYSA-N 250.301 3.228 0 50 CGAA O=c1nc2ccc(F)cc2c(-c2ccccc2Cl)[nH]1 612801 TYPHASZODQRXMY-UHFFFAOYSA-N 274.682 3.383 0 50 CGAA Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cs1 1053867 XUKAIIHIPUVRNV-UHFFFAOYSA-N 293.295 3.179 0 50 CGAA CCOP(=O)(OCC)OP(=O)(OCC)OCC 1653182 IDCBOTIENDVCBQ-UHFFFAOYSA-N 290.189 3.365 0 50 CGAA in-man CN(C)CC[C@](O)(c1ccccc1)c1c[nH]c2ccccc12 1852535 LZAVFMHBBSGJAL-IBGZPJMESA-N 294.398 3.356 0 50 CGAA CCCOC(=O)C[C@H](C)[C@@H](C(=O)OCC)c1ccccc1 2167693 PBCAUOXBGFUMRW-XJKSGUPXSA-N 292.375 3.313 0 50 CGAA CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1C 2532523 FRWOHDBARSUUKZ-UHFFFAOYSA-N 264.712 3.011 0 50 CGAA CN(C)c1ccc(-c2ocnc2Cc2ccccc2)cn1 2356156918 WPOVLDLNNKQHKN-UHFFFAOYSA-N 279.343 3.393 0 50 CGAA COc1cnccc1-c1ccc([C@H](C)N2CCOCC2)cc1 2356157470 MLKXHYLDDCEPCG-AWEZNQCLSA-N 298.386 3.150 0 50 CGAA COc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1 3188554 HQJUHSWUOPZMQQ-UHFFFAOYSA-N 287.702 3.149 0 50 CGAA OCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 4942870 APPUUTIMRACOJA-UHFFFAOYSA-N 286.158 3.335 0 50 CGAA CC[C@@H]1CCCCN1Cc1ccc(NC(C)=O)cc1 23282090 JXZKDAHRHCEMJH-MRXNPFEDSA-N 260.381 3.410 0 50 CGAA CC[C@H](C)N(Cc1ccncc1)Cc1nn(C)cc1Cl 55371466 JEFQNDVQRQZWBF-LBPRGKRZSA-N 292.814 3.269 0 50 CGAA CC(C)c1ccc(CN2CCN3CCC[C@H]3[C@H]2C)cc1 22587907 RMIYJCRPEXMDGJ-QAPCUYQASA-N 272.436 3.479 0 50 CGAA Cc1ccc(N2CCN(C3Cc4ccccc4C3)CC2)cc1 23280134 GZDQPPLWKSTFRZ-UHFFFAOYSA-N 292.426 3.284 0 50 CGAA Cc1cc(C)cc(C(=O)N2CCC[C@H](c3cn[nH]c3)C2)c1 120314056 GJVOPJLWFCAUCO-AWEZNQCLSA-N 283.375 3.046 0 50 CGAA CC(C)n1cnc(C(=O)N2C[C@H](C)C[C@H]2c2cccnc2)c1 328586560 FQFWKICEXSRTHH-CJNGLKHVSA-N 298.390 3.082 0 50 CGAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 270678 LPLZDTVVWXQUFZ-INIZCTEOSA-N 253.345 3.438 0 50 CGAA biogenic Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)cc1C 72431415 ZWQCYYSMIWAJIQ-DOMZBBRYSA-N 275.392 3.329 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 31851999 LYJATAZRFZUMJK-HZSPNIEDSA-N 293.432 3.111 0 50 CGAA COc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccncc1)N2 216017341 TXWDXPQBNGQAAW-KBRIMQKVSA-N 282.343 3.335 0 50 CGAA c1cnc2c(CN3CCC[C@@H]3c3ccn[nH]3)cccc2c1 285706237 CZZREFZKSYKAOJ-MRXNPFEDSA-N 278.359 3.295 0 50 CGAA C[C@H](NC(=O)N1CCC[C@H]1c1ccsc1)[C@H]1CCCO1 241720917 QTIKCAORIYLBQJ-FPMFFAJLSA-N 294.420 3.162 0 50 CGAA Clc1cnc(N2CC[C@@]3(CCOC3)C2)c(Cl)c1 225822339 OCJXXTSEHVVWIR-GFCCVEGCSA-N 273.163 3.005 0 50 CGAA Brc1ccc(N2CCSCC2)cc1 95915757 SMSIAAFKDDBYSH-UHFFFAOYSA-N 258.184 3.002 0 50 CGAA COc1ncccc1NC(=O)c1cccn1C1CCCC1 180553662 UZNZTWCQIUYJSM-UHFFFAOYSA-N 285.347 3.259 0 50 CGAA C[C@@H]1CCc2c(C(=O)N[C@H](C)[C@H]3CCCO3)csc2C1 239403194 RPKPPALGOYUFLI-JTNHKYCSSA-N 293.432 3.170 0 50 CGAA CCNc1ccnc(-c2ccc(OC)c3nc(C)ccc23)n1 97732529 INKSHXHOAZOCKT-UHFFFAOYSA-N 294.358 3.441 0 50 CGAA Cc1nc(C)c(C)c(CC[C@H]2COc3ccccc3O2)n1 244764024 OZZUVAHKNGRHEQ-AWEZNQCLSA-N 284.359 3.174 0 50 CGAA CCCOc1ccccc1[C@@H](C)NC(=O)N1CCCC1 534641493 GIDIKYDOFNUJOI-CYBMUJFWSA-N 276.380 3.342 0 50 CGAA Cc1ccc(C)n1CCCCCC(=O)Nc1cn[nH]c1 263587140 CQYQGQHRCNIREI-UHFFFAOYSA-N 274.368 3.027 0 50 CGAA COc1cc(C(F)(F)F)c(Br)cc1C(=O)O 382672607 BMKHDCFFDYVPIE-UHFFFAOYSA-N 299.042 3.175 0 50 CGAA CC[C@@H](NC(=O)c1ccncc1Cl)c1ccc(C)cn1 584895581 CJKVCWIINXPRJP-CYBMUJFWSA-N 289.766 3.320 0 50 CGAA Cc1nnccc1NC(=O)N1CCCCc2ccccc21 874435256 PNVLSUZYARHZOL-UHFFFAOYSA-N 282.347 3.160 0 50 CGAA F[C@@H](c1nnc(-c2cc3ccccc3[nH]2)o1)[C@@H]1CCOC1 1875294457 SIVLYHKNHCVQSS-ZWNOBZJWSA-N 287.294 3.265 0 50 CGAA Cc1cc(CNCc2ccc3c(c2)CCC3(C)C)n[nH]1 1875284894 SWKLCOIEOKVZRG-UHFFFAOYSA-N 269.392 3.232 0 50 CGAA Cc1cc(C)n(-c2ccc(OC[C@H]3C[N@@]3C3CCC3)cc2)n1 1875378509 FDDAMJPNSIOKRN-XLIONFOSSA-N 297.402 3.105 0 50 CGAA CCSCCN[C@H]1CC[C@H](Nc2ccccn2)CC1 1875338901 PUFIRJFFMIHVOS-HDJSIYSDSA-N 279.453 3.147 0 50 CGAA C[C@@H](NCCn1c(=O)oc2ccccc21)C1=CCCCC1 952978184 XQPQCQDSSVNZIC-CYBMUJFWSA-N 286.375 3.073 0 50 CGAA Cc1nc([C@H]2CCCN2c2ncnc3ccsc23)[nH]c1C 895192941 LSVPOJQLMDFERD-GFCCVEGCSA-N 299.403 3.373 0 50 CGAA COCc1cc(CN[C@@H]2C[C@@H]3C=CC[C@@H]32)ccc1F 1775992111 JKBZJTBPVKELDX-DUVNUKRYSA-N 261.340 3.026 0 50 CGAA COC(=O)c1cc(CN2CCCCc3ccccc32)c[nH]1 225416418 LQYGWMJBKBLLJT-UHFFFAOYSA-N 284.359 3.144 0 50 CGAA Ic1ccccc1[C@H]1CCCCN1 2545042 SIKBDSQZWPSXMA-LLVKDONJSA-N 287.144 3.106 0 50 CGAA in-vitro CN(CC[C@@H]1CCCCO1)c1ccc(Cl)cn1 1704325971 PYWKYAHIPVWXCQ-LBPRGKRZSA-N 254.761 3.130 0 50 CGAA CCC(=O)[C@@H](CC)Cc1ccc(OC)c(OC)c1 393971 FEBVQZQVURVXSV-LBPRGKRZSA-N 250.338 3.252 0 50 CGAA CCOC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C 475587 OBKDCIBHHAZXBM-UHFFFAOYSA-N 285.365 3.499 0 50 CGAA CC1=C(CCN2C[C@H]3C[C@H](O)[C@H]3C2)C(C)(C)CCC1 1772705292 GSESIHFDZKEKEE-YCPHGPKFSA-N 263.425 3.216 0 50 CGAA Brc1ccc(Cn2nnc3ccccc32)cc1 5520886 BABYIHLTGMOEQT-UHFFFAOYSA-N 288.148 3.242 0 50 CGAA CCN(CC)C(=O)[C@@H]1CCCN(CC2CCCCC2)C1 16662848 ZMKYMXIBXXOKJB-MRXNPFEDSA-N 280.456 3.147 0 50 CGAA O=C(NCc1ccco1)c1csc2c1CCCC2 2764072 QBHHZEKWCLFDFS-UHFFFAOYSA-N 261.346 3.150 0 50 CGAA CC(=O)N1[C@@H](Nc2ccccc2)C[C@@H](C)N1c1ccccc1 984318 DMRIPGIKQIUOPW-RDTXWAMCSA-N 295.386 3.487 0 50 CGAA COc1ccc(CSCC(=O)NCCC(C)C)cc1 2860392 WPDXGQNWFXKHEI-UHFFFAOYSA-N 281.421 3.091 0 50 CGAA COc1cccc([C@@H](C)NC(=O)C2CCCCC2)c1 6731626 HSMOGQVOGYPIQT-GFCCVEGCSA-N 261.365 3.453 0 50 CGAA COc1ccccc1N1CCN([C@@H]2CCC(C)(C)C2)CC1 468408017 IZCCJANVBBOMNE-OAHLLOKOSA-N 288.435 3.396 0 50 CGAA CC(C)c1ccc(OCC(=O)NC2CCCC2)cc1 303897 KLLSTSWTJCEIKV-UHFFFAOYSA-N 261.365 3.248 0 50 CGAA CCCN(CCC(=O)Nc1cccc(F)c1)CC1CC1 2765306 CWVQBRWOZQDXFE-UHFFFAOYSA-N 278.371 3.276 0 50 CGAA C[C@H](Nc1ccnc(C2CC2)n1)c1cccc(O)c1 112555022 MDFRGUGSJBBKGJ-JTQLQIEISA-N 255.321 3.233 0 50 CGAA Cc1ccc(SCCC(=O)N2CCCCC2)cc1 382512 LUZQVEVUZYZGNX-UHFFFAOYSA-N 263.406 3.490 0 50 CGAA O=c1sc2ccccc2n1COCc1ccccc1 407633 FFBTYSBTWLBHHS-UHFFFAOYSA-N 271.341 3.237 0 50 CGAA CCCCCCc1cc2cc(C(=O)O)c(=O)oc2cc1O 2066814 IHSRELPNWZUPBT-UHFFFAOYSA-N 290.315 3.320 0 50 CGAA biogenic COc1ccc(CNCCc2ccc(F)cc2)cc1OC 2573294 AZNZUVZVQAEQJI-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA CO[C@H]1CC[C@H](NC(=O)c2cccc3cc(C)oc23)CC1 2356142550 XESTXCKTUJUURT-HDJSIYSDSA-N 287.359 3.429 0 50 CGAA Cc1ccccc1-c1coc2cc(O)ccc2c1=O 4258618 MUPIRJGMCPUAQL-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA CCc1nnc2sc(-c3ccccc3Cl)nn12 4487449 VNGXVJDWHMTADE-UHFFFAOYSA-N 264.741 3.069 0 50 CGAA CCN(CC[C@@H](C)SC)Cc1c(C)nn(CC)c1C 55343382 OPORUTUCSREIDB-GFCCVEGCSA-N 283.485 3.483 0 50 CGAA Cc1cc(NCc2ncc[nH]2)cc(C)c1Br 114706258 VPTYXBYOJJAKAR-UHFFFAOYSA-N 280.169 3.401 0 50 CGAA CC(C)[C@H]1C[C@H](CC(=O)N2C[C@H](C)CC[C@@H]2C)CCO1 359066935 KWCPHBCXIBQILS-QKPAOTATSA-N 281.440 3.475 0 50 CGAA Cc1cccc(C)c1OC[C@@H](C)N1Cc2ncccc2C1=O 65376290 KNVKVTBWMFDGLI-CQSZACIVSA-N 296.370 3.122 0 50 CGAA C[C@H](NCCC(=O)NC1CCCCC1)C1=CCCCC1 65528552 OSJRTVBBAJNDFA-AWEZNQCLSA-N 278.440 3.304 0 50 CGAA CC(C)=Cc1nc([C@@]2(c3ccc(F)cc3)CCOC2)no1 67966059 BGOKAXRUTQVAJE-INIZCTEOSA-N 288.322 3.338 0 50 CGAA Cc1c(Br)cc(O)cc1Br 2021305 AXCQKKVGMZCWPC-UHFFFAOYSA-N 265.932 3.226 0 50 CGAA COC(=O)c1cc(Br)c2ccccc2c1O 71772100 MOLDRLIBSTUZNZ-UHFFFAOYSA-N 281.105 3.095 0 50 CGAA Cc1cccc2nnc(-c3c[nH]nc3C3CCCCC3)n12 32540658 GMIYQWSCWQEHMC-UHFFFAOYSA-N 281.363 3.476 0 50 CGAA CC1(C)NCc2cc(N)ccc2[C@H]1c1ccccc1 39257939 CIAHEEUKSBGPMM-MRXNPFEDSA-N 252.361 3.283 0 50 CGAA C[C@H](c1ccon1)N(C)C(=O)Cc1ccc(F)cc1Cl 215015893 RUHWPYUNKRYRBO-SECBINFHSA-N 296.729 3.229 0 50 CGAA Cn1ccc2c(-c3ccc(C(=O)NC4CC4)s3)ccnc21 72428380 ZYLYMXNVZYEHPF-UHFFFAOYSA-N 297.383 3.194 0 50 CGAA Clc1cc(NCc2ncc[nH]2)ccc1Br 193641407 VWEFKJIXZSFBPM-UHFFFAOYSA-N 286.560 3.438 0 50 CGAA Cc1n[nH]c(C)c1CN1Cc2ccccc2OC(C)(C)C1 290162795 LZFNOKLOFFEYHH-UHFFFAOYSA-N 285.391 3.200 0 50 CGAA Cc1cc(C(=O)N2CCCCC[C@@H]2c2ccco2)nc(C)n1 336398083 KXZDRXLAQAQEPL-OAHLLOKOSA-N 299.374 3.444 0 50 CGAA CCCCn1ccnc1[C@H]1CCCN(c2ccccn2)C1 95509715 ILQUUGSFAIVOEW-HNNXBMFYSA-N 284.407 3.462 0 50 CGAA Cc1ccc(-c2cccc(C(=O)N(C)C3CCNCC3)c2)o1 97784956 GQLSIUBPYAFWHW-UHFFFAOYSA-N 298.386 3.079 0 50 CGAA CCCCOc1ccc(S(=O)(=O)N(C)C)cc1C(C)C 230516152 DSZFCHHIFSLCLB-UHFFFAOYSA-N 299.436 3.239 0 50 CGAA CCc1c(C(=O)Nc2cc(C)ccn2)cnn1C(C)(C)C 298981813 HKGUGSDTNMAKFL-UHFFFAOYSA-N 286.379 3.156 0 50 CGAA Nc1ccc(SC[C@H]2CCCN3CCCC[C@H]23)nc1 252548839 QMPGMNYEHWSANV-TZMCWYRMSA-N 277.437 3.020 0 50 CGAA COC(=O)c1c(Cl)ccc(Cl)c1OC(F)F 263622744 AMCAAQGQHXUBEN-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA C[C@H](CCn1cccn1)NCCCc1ccccc1F 280262106 LXSGEDZTEUSIFI-CQSZACIVSA-N 275.371 3.023 0 50 CGAA Cc1ccc(-c2ccc(C[C@@H]3CCNC3)cc2)c(CO)c1 629741435 VMDXQKOOLWFGKC-INIZCTEOSA-N 281.399 3.306 0 50 CGAA Cc1ccncc1CCNCc1c(Cl)cncc1Cl 865624308 XULLHOGPHFKNLV-UHFFFAOYSA-N 296.201 3.424 0 50 CGAA c1ccc(C[N@]2C[C@@H]2COc2ccc3ncccc3c2)cc1 1875379797 XBDYADURQISRLO-DYESRHJHSA-N 290.366 3.498 0 50 CGAA Cc1ccc2c(C)cc(N[C@H]3CCN(C)C3)nc2c1C 1156581592 WCVJWVDTTWORFA-AWEZNQCLSA-N 269.392 3.276 0 50 CGAA O=C(Cc1ccccn1)N[C@H]1CCCC[C@@H]1c1ccccc1 1565527335 VWQRSXLNUZUKJC-MSOLQXFVSA-N 294.398 3.467 0 50 CGAA FC(F)(F)Oc1ccc2sc(S)nc2c1 40456611 FDHNATDQODTQBI-UHFFFAOYSA-N 251.254 3.484 0 50 CGAA in-vitro C[C@H](CCc1c[nH]c2ccccc12)N[C@@H]1CCC[C@H](O)C1 631572314 PDQNATIBCVRBOC-BMFZPTHFSA-N 286.419 3.382 0 50 CGAA CCOC(=O)[C@H](C)[C@@H](C)NCc1cccn1CCC(C)C 170601616 LDHXRXKGOUSNLR-HUUCEWRRSA-N 294.439 3.212 0 50 CGAA O=c1c2[nH]c3ccccc3c2cnn1C1CCCCC1 634594069 JUZSEPLYQHHING-UHFFFAOYSA-N 267.332 3.383 0 50 CGAA O=C(CC[C@H]1CCCCO1)N1CC[C@H](c2ccccc2)C1 110258432 PDRACUMSFURUON-DLBZAZTESA-N 287.403 3.352 0 50 CGAA O=C(NCCOCC(F)F)c1c(Cl)cccc1Cl 191386353 PRFCEUQRIMGNKV-UHFFFAOYSA-N 298.116 3.005 0 50 CGAA O=C(N=c1cc[nH]cc1)[C@@H]1CCC[C@@H]1Cc1ccccc1 665532379 ILHPBMRHMPHKBM-NVXWUHKLSA-N 280.371 3.101 0 50 CGAA CC1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 536010 NOFDEZRNBGBDDD-UHFFFAOYSA-N 293.374 3.052 0 50 CGAA Cc1ccc(C(=O)c2sc3ncccc3c2N)cc1 220967237 ZWGMTNXHJUQZGF-UHFFFAOYSA-N 268.341 3.418 0 50 CGAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccccc1 1077662 WGYHSLRUULIQAX-UHFFFAOYSA-N 295.791 3.306 0 50 CGAA CC(C)(C)C(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1 11839654 YHLMZGJRFPPKLJ-AWEZNQCLSA-N 278.371 3.275 0 50 CGAA Cc1cccc(C(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)c1 15671174 GTJUTFZZDMPMGH-CYBMUJFWSA-N 294.354 3.230 0 50 CGAA NC1CCN(C2c3ccccc3CCc3ccccc32)CC1 167079068 JOKPZELNQHQNDX-UHFFFAOYSA-N 292.426 3.298 0 50 CGAA O=[S@@](O)c1cc(Br)cc(C(F)(F)F)c1 202256172 ZXNRRPIZALPTHM-UHFFFAOYSA-N 289.072 3.049 0 50 CGAA O=C(NCCCc1ccccc1)C(Cl)(Cl)Cl 2878369 SJOBOERFFVTHGO-UHFFFAOYSA-N 280.582 3.106 0 50 CGAA Cc1ccc2cc(-c3nccn3[C@H]3CCOC3)c(O)nc2c1 1857685595 ZCRWIPWVRQIIHC-ZDUSSCGKSA-N 295.342 3.074 0 50 CGAA OC[C@H]1CCC[C@@H](n2ccnc2-c2ccccc2)C1 1857733475 LYHJHNXZLTZLPH-DZGCQCFKSA-N 256.349 3.274 0 50 CGAA Cc1csc(Nc2ccc(NC(=O)c3cn[nH]c3)cc2)n1 110789485 PFCFBPBCKFWEKO-UHFFFAOYSA-N 299.359 3.171 0 50 CGAA CCOC(=O)c1c(-c2ccccc2)nc2ccccn12 1385259 XFGHRPOEPNBKEM-UHFFFAOYSA-N 266.300 3.178 0 50 CGAA in-vitro COc1ccccc1O[C@@H](C)C(=O)N(C)c1ccccc1 11636458 GQFZTIKJOJPCMO-ZDUSSCGKSA-N 285.343 3.126 0 50 CGAA COCc1cc(CN[C@H]2CCOC[C@@H]2C(C)C)ccc1F 925098275 SXLHUXTUHBCYHA-WBVHZDCISA-N 295.398 3.123 0 50 CGAA COc1ccc(CC[C@H](C)NCc2ccco2)cc1 23283534 RYSCDVYACDVDPI-ZDUSSCGKSA-N 259.349 3.399 0 50 CGAA c1cc(-c2nn3c(C4CCCCC4)nnc3s2)ccn1 8991111 JVOBKFVSSCXJTG-UHFFFAOYSA-N 285.376 3.296 0 50 CGAA Cn1c(=O)n(C[C@H]2CC[C@@]3(C2)CC3(F)F)c2ccsc21 2325801793 WKALJNGXSOPFRF-TVQRCGJNSA-N 298.358 3.227 0 50 CGAA Cc1ccc(NC(=O)N[C@H]2CCc3ncsc3C2)s1 2325809743 FQSUQPCEQFHRAG-VIFPVBQESA-N 293.417 3.192 0 50 CGAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O 138940 WKQLCSGGVPLSRN-UHFFFAOYSA-N 271.103 3.056 0 50 CGAA CCCn1c([C@@H](C)NC(=O)CC)nc2ccccc21 200773 HMPSGLCMRVRNHY-LLVKDONJSA-N 259.353 3.034 0 50 CGAA O=c1cc(Cl)c2cc3c4c(c2o1)CCCN4CCC3 362977 ZBFBHSBSSDBHBM-UHFFFAOYSA-N 275.735 3.145 0 50 CGAA O=C(CSc1ccccc1)Nc1cccc(O)c1 468567 PKRDLIRZVKNRKT-UHFFFAOYSA-N 259.330 3.123 0 50 CGAA COc1cc(Br)cc2cc(C(C)=O)oc12 1406611 FQQBNIWOOXIDEP-UHFFFAOYSA-N 269.094 3.407 0 50 CGAA CN(CCC(=O)c1ccccc1)CCC(=O)c1ccccc1 1683229 FCEMMQWGASQRTL-UHFFFAOYSA-N 295.382 3.464 0 50 CGAA C[C@H](CCc1ccccc1)NC[C@@H](O)COc1ccccc1 1901932 UGMRTWWXYQCHGT-SJLPKXTDSA-N 299.414 3.037 0 50 CGAA CO[C@](F)(C(=O)Nc1cccc(SC)c1)C(F)(F)F 22018447 AYWBZPQERLAZNY-SNVBAGLBSA-N 297.273 3.222 0 50 CGAA CN(c1ncnc2c1cnn2C)[C@@H]1CCC[C@@H]1C(C)(C)C 419010946 ZEDOTDRUCVGOKJ-QWHCGFSZSA-N 287.411 3.014 0 50 CGAA Cc1ccnc(NC(=O)COc2cc(C)ccc2Cl)c1 9157557 QPDWWSUBAGHFFC-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CCc1cccs1 247862151 WLERMCPYJVORCQ-CFVMTHIKSA-N 293.432 3.097 0 50 CGAA Cc1cc(CN(C)Cc2cccc(-c3cn[nH]c3)c2)on1 20166167 QOESKKYMOSMXRC-UHFFFAOYSA-N 282.347 3.005 0 50 CGAA COc1ccccc1CC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101778912 ZLVPZZDGZQTOML-HOSILWTGSA-N 287.403 3.179 0 50 CGAA CC(=O)Nc1ccc(CN(C)[C@H](C)Cc2ccccn2)cc1 65370613 RCIZCODCTRYLOG-CQSZACIVSA-N 297.402 3.103 0 50 CGAA C[C@H]1Cc2cc(C(=O)NC3CCCCC3)ccc2O1 312996 BIVVYSWSPTYIQU-NSHDSACASA-N 259.349 3.073 0 50 CGAA C[C@@H]1CC[C@H](NCCCCn2ccccc2=O)C[C@H]1C 253370690 UYJVYGDSPJPEHQ-OAGGEKHMSA-N 276.424 3.043 0 50 CGAA FC(F)(F)c1cc(-c2cccs2)nc2ccnn12 2766508 QWIWJHRBQSIHCR-UHFFFAOYSA-N 269.251 3.477 0 50 CGAA Cc1cc[nH]c1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1 360940162 CCGALVIGHGEECK-UHFFFAOYSA-N 294.358 3.378 0 50 CGAA CCOC(=O)[C@@H](CC)Oc1cc(C)ccc1Cl 6440631 LSBFXXRFGGUJDZ-LLVKDONJSA-N 256.729 3.369 0 50 CGAA Cc1ccc(Cn2ccnc2[C@@H]2CCOC2)c(F)c1F 71764592 CFRGFRKXMTZKLG-GFCCVEGCSA-N 278.302 3.022 0 50 CGAA Clc1cnccc1CN1CC(c2nc3ccccc3[nH]2)C1 216010116 NVWCMKVZYZXZLK-UHFFFAOYSA-N 298.777 3.211 0 50 CGAA COc1ccc(CN(C)[C@H](C)c2nc(C)sc2C)cn1 215508313 GDOOCWIVGLMFAW-SNVBAGLBSA-N 291.420 3.357 0 50 CGAA Cc1cccnc1CNc1cncc(Br)c1 157381595 FQUKMSHRFZOXJF-UHFFFAOYSA-N 278.153 3.160 0 50 CGAA CCCn1ccnc1CN1CCCC[C@H]1CCCOC 77302280 HQCHLGVWRSEMJP-HNNXBMFYSA-N 279.428 3.074 0 50 CGAA NC(=S)Nc1cc(Cl)ccc1C(F)(F)F 73658863 NGMNPJFSRGLGIO-UHFFFAOYSA-N 254.664 3.014 0 50 CGAA O=C(Cc1c(F)cccc1Cl)NCC[C@H]1CCCCO1 181526790 CMJKDMAFQPLVAV-LLVKDONJSA-N 299.773 3.097 0 50 CGAA CCC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)CCC1 342446308 NRCBSHHPXWHUOZ-UHFFFAOYSA-N 283.375 3.387 0 50 CGAA C[C@H]1CN([C@@H]2C=CCCC2)CCN1[C@H]1C=CCCC1 246439158 WMMCZZMVJCNODN-BBWFWOEESA-N 260.425 3.210 0 50 CGAA CC1(CC(=O)N2CCCC[C@H]2c2ncon2)CCCCC1 133662202 AGBQJAVNZOZLBL-ZDUSSCGKSA-N 291.395 3.484 0 50 CGAA O=C(Cc1cccc(OC(F)(F)F)c1)NCc1ccoc1 178618321 DREMVBBROQREJC-UHFFFAOYSA-N 299.248 3.037 0 50 CGAA CCCc1nnc(NCc2cc(F)cc3cccnc23)o1 181676347 IHBYVPYYTDGRCD-UHFFFAOYSA-N 286.310 3.322 0 50 CGAA C[C@@H]1CN(Cc2cc3ccccc3n2C)CC[C@@]1(O)C1CC1 91616256 NHENHYRAAJYNIL-KUHUBIRLSA-N 298.430 3.161 0 50 CGAA COc1ccc(/C=C/CN(Cc2nccn2C)C2CC2)cc1 97772968 ZEDPGCKFONMBEA-ONEGZZNKSA-N 297.402 3.107 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2ccc(-c3cc[nH]n3)o2)on1 97173127 XLGHADSXDCYFRF-CQSZACIVSA-N 298.346 3.303 0 50 CGAA Cc1ncnc(NC[C@H](C)N(C)c2ccccc2)c1C 91643368 FGBRMMJVGNBWKG-LBPRGKRZSA-N 270.380 3.030 0 50 CGAA CCOCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1 182052122 YTSWQHGWZNDPKM-UHFFFAOYSA-N 295.342 3.001 0 50 CGAA Cc1cc(-c2cccc(F)c2)nc([C@H]2CCCNC2)n1 242547879 KXJVFBQDDGBNEW-ZDUSSCGKSA-N 271.339 3.058 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C(C)C)[C@H]1C 256003426 TZKMUTIJRAEZBG-WMLDXEAASA-N 275.392 3.338 0 50 CGAA COC(=O)Cc1c(Cl)ccc(OC(F)F)c1Cl 263625232 XXYCMZOMLBPZOJ-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA CC(C)n1cc(NC(=O)c2ccc3ncsc3c2)cn1 555954829 CPDMMVYYFJRGLY-UHFFFAOYSA-N 286.360 3.326 0 50 CGAA Cc1cccn2c(CC(=O)N[C@H](C)C3=CCCCC3)cnc12 827855614 MURKYXNEJHQBPI-CQSZACIVSA-N 297.402 3.190 0 50 CGAA C[C@H](CC(F)(F)F)NCc1nc2ccc(F)cc2[nH]1 584903021 CCCTUTOGGDOWAW-SSDOTTSWSA-N 275.249 3.133 0 50 CGAA C[C@@H](NCc1ccc(-c2ccncc2)cc1)C(F)F 1875299073 XZFIWSGDWJGGIL-LLVKDONJSA-N 262.303 3.492 0 50 CGAA CC1(C)C[C@H]1CC(=O)N1CCC2(CCC(=O)CC2)CC1 1875313198 YMVJZJCMPFRJFM-CYBMUJFWSA-N 277.408 3.175 0 50 CGAA CCOCc1nc(C)cc(N[C@@H]2CCc3c(O)cccc32)n1 892728167 YDZBNXIZTPGPJL-CQSZACIVSA-N 299.374 3.127 0 50 CGAA C[C@@]1(F)CCCN(C(=O)c2c[nH]c3cccc(F)c23)C1 1468351629 LNHFVJPOKDAYHN-OAHLLOKOSA-N 278.302 3.271 0 50 CGAA COC(=O)c1ccc(-c2cc(F)ccc2OC)cc1F 85210139 IKPFZGSKLLCAEN-UHFFFAOYSA-N 278.254 3.427 0 50 CGAA in-vitro CC1(C)CCCC[C@@H]1C(=O)Nc1ccc2oc(=O)[nH]c2c1 194172371 AKZJQZIPXVKYOV-LLVKDONJSA-N 288.347 3.276 0 50 CGAA Cc1noc2ncnc(N(Cc3cccc(F)c3)C3CC3)c12 195509994 MGSKTQCBOWPMAM-UHFFFAOYSA-N 298.321 3.234 0 50 CGAA CCOc1ccc(CNCc2ccco2)cc1OCC 5019487 DWUDXMQLODICBH-UHFFFAOYSA-N 275.348 3.367 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)NCc1cccnc1 395326 RQNSJMXGRYAXCG-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA COc1cccc(NC(=O)c2c(F)cccc2OC)c1 409507 HFNBECHJVWOKKG-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Cc1cc(C)n(-c2cccc(Br)c2)n1 32105989 KPIAAVHCRHKNRT-UHFFFAOYSA-N 251.127 3.252 0 50 CGAA in-vitro COc1ccccc1-c1n[nH]c(SCc2ccccn2)n1 4074929 RQCAAYDCORTSQH-UHFFFAOYSA-N 298.371 3.168 0 50 CGAA O=C(CSc1ccccc1)Nc1cccc(C(=O)O)c1 4825904 SXLFSWOLSWMUDS-UHFFFAOYSA-N 287.340 3.116 0 50 CGAA CCOc1cccc(OCCN2CCCCCC2)c1 4978475 IAUQZZXXCOUNCP-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA CCO[C@@H]1CCCN(C(=O)NC[C@H]2CCC[C@H](C)C2)C1 127524836 QMWNVBMPSURGDX-SOUVJXGZSA-N 282.428 3.023 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2ccccc2N(C)C)ns1 585130095 HLOQMRXJMAZSMU-NSHDSACASA-N 289.404 3.009 0 50 CGAA BrC1(Br)C2(CC2)C12CC2 136098389 ZPVWBNKTZAZWFU-UHFFFAOYSA-N 251.949 3.047 0 50 CGAA COc1cc(-c2ccc([C@H](C)N(C)C)cc2)c(=N)[nH]c1C 2100534484 KNPGNSUVKAXVTL-LBPRGKRZSA-N 285.391 3.101 0 50 CGAA O[C@H]1CCC[C@@]1(NCc1ccccc1)c1ccccc1 337407 SUUCMHHUDJQGKG-ZWKOTPCHSA-N 267.372 3.217 0 50 CGAA C/C(Cl)=C/Cn1cc(CN[C@H](C)c2ccccc2)nn1 2325761818 DRTFZBHABFGQOR-LLBKUYECSA-N 290.798 3.272 0 50 CGAA CCC[C@@H](C)C(=O)Nc1ccc(OC)cc1OC 30450 BTLXWUYZAMKVHF-SNVBAGLBSA-N 251.326 3.079 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 37562 GUTPRTQAWUKARN-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA c1ccc(CCCc2nc(-c3ccccn3)no2)cc1 203258 AKTYUZVBGJIVMV-UHFFFAOYSA-N 265.316 3.307 0 50 CGAA Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 264145 UNZIEXQEDPTXKI-ZDUSSCGKSA-N 255.317 3.401 0 50 CGAA Fc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1 575247 HZGYLOWBNRBSQD-UHFFFAOYSA-N 286.350 3.274 0 50 CGAA O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 1050363 IZVSYFRATKXUQC-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA C[C@H](NC(=O)c1csc2ccccc12)[C@H]1CCCO1 1055061 VFJZHAMAJONNBG-GXFFZTMASA-N 275.373 3.199 0 50 CGAA COC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 6750912 YMLFDDSDTZENHS-UHFFFAOYSA-N 252.273 3.017 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(C)n2)cc1 10119511 GVPLMARBAJEWHQ-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA CN(C[C@H]1CCCCO1)C(=O)c1cc(O)c2ccccc2c1 252484581 FZPPLGOJXAUPSW-OAHLLOKOSA-N 299.370 3.187 0 50 CGAA CO[C@@H]1CCC[C@@H]1OC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 252516763 WPIISNQUGZCRQI-RFQIPJPRSA-N 266.381 3.336 0 50 CGAA C[C@H]1CN(CCOc2ccc3ccccc3c2)C[C@H](C)O1 20168545 OOKYQHHMIVTWOH-GJZGRUSLSA-N 285.387 3.328 0 50 CGAA CC(C)c1nccc(N2CCC[C@@H](N3CCCC3)CC2)n1 150892998 HLGVMGKJPAOFGD-OAHLLOKOSA-N 288.439 3.055 0 50 CGAA CC(C)c1ocnc1C(=O)N[C@H](C)C1=CCCCC1 216404899 JQJZAXOJTNPVAU-LLVKDONJSA-N 262.353 3.417 0 50 CGAA CCOCC1CCN(Cc2cc(CN(C)C)cs2)CC1 215295406 DSEJPMILISHIOM-UHFFFAOYSA-N 296.480 3.058 0 50 CGAA Cc1nc(C2CC2)ccc1C(=O)N1CC2(CCCC2)C1 334644940 MDSBHHWXSBGMIF-UHFFFAOYSA-N 270.376 3.284 0 50 CGAA c1cc(-c2nccn2CCc2nc3c(s2)CCC3)ccn1 77408237 OVMJSCVLIVXJJH-UHFFFAOYSA-N 296.399 3.133 0 50 CGAA O=C(NC[C@@H]1C[C@@H]1C1CCCCC1)c1cc(C2CC2)on1 241371339 MMTMBVLDLNZPGK-UONOGXRCSA-N 288.391 3.498 0 50 CGAA CC[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CCN1C(C)C 82135173 IYIMHZPFWCMVAC-MRXNPFEDSA-N 299.418 3.113 0 50 CGAA CC[C@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CCN1C(C)C 82135175 IYIMHZPFWCMVAC-INIZCTEOSA-N 299.418 3.113 0 50 CGAA Cc1ccc(C)c(C(=O)NC[C@@H]2CCCn3cc(C)nc32)c1 336529689 DDWTYTFZGTZLAH-HNNXBMFYSA-N 297.402 3.116 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NCC2CCC2)CC1 238192468 OIPIXXMRLUTIJH-HDJSIYSDSA-N 282.428 3.212 0 50 CGAA Cc1nccn1CCN(C)Cc1ccc2cc(O)ccc2c1 97514174 YNHVFCYARYXAJT-UHFFFAOYSA-N 295.386 3.182 0 50 CGAA Cc1ccc(CN(CCO)Cc2cc(C(C)C)no2)s1 244716154 LJLJHIABSHAFEQ-UHFFFAOYSA-N 294.420 3.162 0 50 CGAA CCCOc1c(Cl)cccc1NC(=O)c1cncn1C 952871866 DDKZWZMNKCMOMW-UHFFFAOYSA-N 293.754 3.115 0 50 CGAA Cn1c(NC(=O)c2cccc3cc[nH]c23)nc2ccccc21 887562295 RAJNATQXZADSGY-UHFFFAOYSA-N 290.326 3.307 0 50 CGAA O=C(O)c1c(Br)sc2ccccc12 204621391 MGNSSFGSAJGIBM-UHFFFAOYSA-N 257.108 3.362 0 50 CGAA CC[C@H](C)CN(C)c1ccccc1S(=O)(=O)C(F)F 301292374 XBSZRYSENJFOPP-JTQLQIEISA-N 291.363 3.165 0 50 CGAA C[C@H]1CCC[C@H](CC(=O)NCC2(O)CCCCCC2)C1 170633123 HKARKNGAQDZRRP-GJZGRUSLSA-N 281.440 3.404 0 50 CGAA CSCCNC(=O)C[C@@H]1C[C@H](C)CC(C)(C)C1 170620577 DVWQMKACWREQGI-RYUDHWBXSA-N 257.443 3.318 0 50 CGAA CCCCn1c(SCCNC(C)C)nc(C)c1C 225553167 AYJATKUMPYLBPY-UHFFFAOYSA-N 269.458 3.390 0 50 CGAA CCC(CC)CNc1ccc(CCO)cc1OC 225636376 KSJLFEAFVWOXOU-UHFFFAOYSA-N 251.370 3.078 0 50 CGAA C[Si](C)(C)c1sc([Si](C)(C)C)c(F)c1F 197900924 BIIDYHMAKPKADL-UHFFFAOYSA-N 264.489 3.117 0 50 CGAA in-vitro Cc1ccnc2[nH]c(SCc3cc(C4CC4)no3)nc12 657259574 VZEHPZFNXXNMIG-UHFFFAOYSA-N 286.360 3.424 0 50 CGAA Cc1nnc2ccc(N[C@H]3CCC[C@@H]3C(C)(C)C)nn12 665751732 OUNOBIMHECHDPZ-RYUDHWBXSA-N 273.384 3.059 0 50 CGAA COc1cccc(C[C@@H]2CCCN2Cc2cc(C)ncn2)c1 582217673 MCHPRKAGXFBRBC-KRWDZBQOSA-N 297.402 3.001 0 50 CGAA CC(C)Oc1cccc(Cn2c3ccccc3c(=O)n2C)c1 585133333 FTIWKTDOFCBLEE-UHFFFAOYSA-N 296.370 3.176 0 50 CGAA Cc1ncc(C(=O)N2C[C@@H](C(C)C)c3ccccc32)n1C 585129398 ILQRGOHDTVJXEZ-AWEZNQCLSA-N 283.375 3.129 0 50 CGAA Cc1sc(C=Cc2nn(C)c(C)c2Cl)nc1C(=O)O 1857529968 WBXVYVCXSCGOIO-UHFFFAOYSA-N 297.767 3.015 0 50 CGAA CCN(C[C@@H]1CCCCO1)c1cnc2ccccc2n1 1529155296 QFTJDCJDIWCNJT-ZDUSSCGKSA-N 271.364 3.025 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)N1C[C@H](C)O[C@H](C)C1 396913 KSZJVZLBGKLGMO-PHIMTYICSA-N 282.771 3.290 0 50 CGAA CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1 473427 ZXVMPBVJKYPFCA-UHFFFAOYSA-N 273.307 3.154 0 50 CGAA O=C(C1CC1)N1CCC[C@H](CCc2cccc(F)c2)C1 12297245 YKKKYVSRQKKNHS-CQSZACIVSA-N 275.367 3.407 0 50 CGAA C[C@@H](Oc1ccc(F)cc1Cl)C(=O)NC1CCCC1 12380582 UTSYHVGZQNGNMA-SECBINFHSA-N 285.746 3.305 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2ccccc2C)c1 6699440 CQRBDBOIAUOCSF-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA Cc1cc(NC(=O)CCN2[C@H]3CC[C@H]2c2ccccc23)no1 265737174 BHIPOYNKOOWMPJ-GJZGRUSLSA-N 297.358 3.203 0 50 CGAA c1cc(CNc2ccc3nsnc3c2)n(C2CCC2)n1 1875286331 QJJNKKDUGMGWDQ-UHFFFAOYSA-N 285.376 3.225 0 50 CGAA CC(C)(C)c1cc(Oc2ccc(-n3cncn3)cc2)ncn1 853357632 XDWTVQHBQCRIDL-UHFFFAOYSA-N 295.346 3.147 0 50 CGAA COc1ccc(CNCCc2ccccc2OC)cc1 2898376 YWOYTCMYNMSXGN-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA CC(C)NCc1ccccc1-c1cccc(CO)c1 67676177 KQDZCACZCXAPLJ-UHFFFAOYSA-N 255.361 3.344 0 50 CGAA CC(C)(C)c1nnc(NC(=O)c2cccs2)s1 69125 NNSYALUAKUVTLB-UHFFFAOYSA-N 267.379 3.149 0 50 CGAA Nc1c(NCCc2ccccc2)c2ccccc2oc1=O 190252 RCDGIBAZGMGOCN-UHFFFAOYSA-N 280.327 3.030 0 50 CGAA CC(C)CNC(=O)c1cccnc1Nc1ccccc1 210982 DJPPHKHDBLNATA-UHFFFAOYSA-N 269.348 3.211 0 50 CGAA CC(C)Oc1ccc(CC(=O)c2ccc(O)cc2O)cc1 241884 ZCSDOIJUIWYSSV-UHFFFAOYSA-N 286.327 3.310 0 50 CGAA biogenic C=C/C=C/CC(=O)NC[C@@H](c1cccs1)N1CCCC1 1440676575 OLFSTFXZCQTFBL-XGACYXMMSA-N 290.432 3.134 0 50 CGAA C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1 4014769 ZKNFCEVODWRXOJ-GFCCVEGCSA-N 293.322 3.446 0 50 CGAA COc1cc(NC(=O)NC2CCCCC2)cc(OC)c1 6641224 MYOXNCOFIKEARZ-UHFFFAOYSA-N 278.352 3.158 0 50 CGAA CCc1ccc(Nc2ncc(C(C)=O)c(C)n2)cc1 9096640 GUEYBJRMBHCEAX-UHFFFAOYSA-N 255.321 3.294 0 50 CGAA COc1ccc(-c2ncccc2O)c2ccc(C)nc12 65373902 GFWCMTMIDPAFKD-UHFFFAOYSA-N 266.300 3.319 0 50 CGAA Cc1ccccc1-c1c[nH]c([C@H]2CC(=O)N(CC(C)C)C2)n1 20906405 USYXZKMKYJYDPL-AWEZNQCLSA-N 297.402 3.357 0 50 CGAA CN1CCCN(CC(c2ccccc2)c2ccccc2)CC1 22045083 XYDKJWGUPWHVGB-UHFFFAOYSA-N 294.442 3.456 0 50 CGAA COC(=O)[C@@H](NC(=O)Nc1ccccc1Cl)C(C)(C)C 1392550 VIAXLYRIHZSFAE-LLVKDONJSA-N 298.770 3.049 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1-c1cccc(F)c1 2787528 KHLKKARCHAGCII-UHFFFAOYSA-N 272.304 3.187 0 50 CGAA Cc1noc(C)c1C[C@H](C)Nc1ccnc(C(C)C)n1 150873924 SWOPOUIACKYIMT-JTQLQIEISA-N 274.368 3.248 0 50 CGAA O=C(O)c1ccccc1SC(=O)c1cccnc1Cl 214075097 AKLMXWOGDRZDDG-UHFFFAOYSA-N 293.731 3.366 0 50 CGAA Cc1cc(C)c2nc(-c3cn(C)nc3C)cc(C(=O)O)c2c1 6825638 UMOAJOIMCFGWHS-UHFFFAOYSA-N 295.342 3.259 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cc(CC(C)C)no3)C[C@@H]2C1 71415534 POENUVLMLAINPT-KGLIPLIRSA-N 288.391 3.301 0 50 CGAA Cc1cc([C@H]2CCCCN2C(=O)CCc2cccnc2)no1 219893708 ZARJJNPZNBCWIJ-MRXNPFEDSA-N 299.374 3.064 0 50 CGAA C[C@@H](Nc1cc(C2CC(O)C2)ncn1)c1ccc(F)cc1 219202988 MFFRHOABVDZSCX-PWQPVHBWSA-N 287.338 3.027 0 50 CGAA CCO[C@@H](C)C(=O)N(Cc1c(F)cccc1Cl)C1CC1 75882815 KVFUGBCPDIDUNM-JTQLQIEISA-N 299.773 3.395 0 50 CGAA Cc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)s1 216213316 QWVMDHSHIJIJFX-CQSZACIVSA-N 287.384 3.100 0 50 CGAA CCc1nccc(CN2CCC[C@H]2c2ccccc2OC)n1 216409481 FVXAFNDUANLDPM-INIZCTEOSA-N 297.402 3.385 0 50 CGAA Cc1ccccc1OC1CCN(C(=O)C2CCC2)CC1 72351026 AKUGDJDIWNEMED-UHFFFAOYSA-N 273.376 3.165 0 50 CGAA C[C@H]1CN(c2ccc(F)cn2)C[C@H](c2ccccc2)O1 266029569 RNFNUDAOCGMNCW-SWLSCSKDSA-N 272.323 3.187 0 50 CGAA CCC(=O)c1c(O)cc(C)c(Br)c1C 232855493 PYDQCVXGCFCXNJ-UHFFFAOYSA-N 257.127 3.364 0 50 CGAA Clc1cccc(-c2cn(C[C@@H]3CCCO3)nn2)c1Cl 91486853 URVFNRUXYFQTAV-VIFPVBQESA-N 298.173 3.431 0 50 CGAA COC(=O)c1ccc(-c2ccc(F)c(C(=O)OC)c2)cc1 97756963 SRHXILOLZOYIHA-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA C[C@]12O[C@@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]3O[C@@]5(C)[C@H]1[C@H]32 253589995 BEWGSNQEXJMGSL-XEEIFUEBSA-N 298.426 3.105 0 50 CGAA CSCc1ccc(-c2cccc(C(=O)O)c2)nc1 534633574 PBBJBVRRNBJSEG-UHFFFAOYSA-N 259.330 3.310 0 50 CGAA NCC1(c2cccc(-c3cc(F)ccc3CO)c2)CCC1 629732524 PDQKZCOAMSYTII-UHFFFAOYSA-N 285.362 3.365 0 50 CGAA Cc1[nH]c2c(F)cc(F)cc2c1CCN[C@H]1CCSC1 584885311 LQUCDINZTSOBNZ-NSHDSACASA-N 296.386 3.392 0 50 CGAA COC(C)(C)CCNC(=O)[C@]1(c2cccs2)CC1(C)C 670448430 YNIQEXPAIUIPOH-MRXNPFEDSA-N 295.448 3.347 0 50 CGAA Cc1ncsc1CN[C@@H](C)/C=C/c1ccccn1 888098181 CLZYTUVDQNIGJG-MLRMMBSGSA-N 259.378 3.038 0 50 CGAA COc1ccc(-c2cccnc2)cc1NC(=O)[C@@H]1C[C@@H]1C 1775999319 RYUHAUCQHUWDOU-SMDDNHRTSA-N 282.343 3.352 0 50 CGAA CC[C@H](C)[C@H](C)C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 630328968 WATUKGIHTRGYCJ-LWWSYDQCSA-N 289.375 3.495 0 50 CGAA CCO[C@H]1C[C@@H](OC(=O)c2ccc(Cl)nc2)C12CCC2 170617319 MRXPBEKGWWPEOC-NWDGAFQWSA-N 295.766 3.240 0 50 CGAA Fc1cccc2c(N3CCC[C@H](c4ccn[nH]4)C3)ccnc12 170608304 IPYVKDAVMALQHO-LBPRGKRZSA-N 296.349 3.481 0 50 CGAA Cc1cc(C)cc(-c2cc(NC(=O)[C@H]3CCCOC3)[nH]n2)c1 171302012 RSZCLIMUFAXHNJ-ZDUSSCGKSA-N 299.374 3.059 0 50 CGAA Cc1noc(C)c1NC(=O)N1CCc2cc(F)ccc21 585119380 FSOKXLLSHJVZJG-UHFFFAOYSA-N 275.283 3.025 0 50 CGAA CC[C@H](NC(=O)N1CC[C@H](C)[C@H](OC)C1)c1cccs1 190602011 ZIBNNRYHRWJAJN-RWMBFGLXSA-N 296.436 3.266 0 50 CGAA CCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12 185143 DSVYARVFQKRRBA-CSKARUKUSA-N 290.340 3.352 0 50 CGAA COC(=O)Cc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 614201 NGRWPIQNBLLJBV-UHFFFAOYSA-N 297.354 3.271 0 50 CGAA aggregator CN(Cc1cccc2cnccc12)c1noc(C2CC2)n1 1529134309 UJOUTFIWYUGUBU-UHFFFAOYSA-N 280.331 3.132 0 50 CGAA COc1ccc(C)cc1NC(=O)c1cccc(F)c1 399820 AWPQXGKVOHYJIH-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA Cc1[nH]c2c(Cl)c(Cl)ccc2c1CC(=O)O 12404836 WDVWKZKQDWFTFC-UHFFFAOYSA-N 258.104 3.410 0 50 CGAA O=CNc1cccc(NC(=O)c2cccc(Cl)c2)c1 1645457005 GCEAWTQSHGYWDC-UHFFFAOYSA-N 274.707 3.161 0 50 CGAA CN1CCc2ccc(O)cc2[C@H](c2ccccc2)C1 5966958 DNNMNDDMPUSDQC-KRWDZBQOSA-N 253.345 3.012 0 50 CGAA COc1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)cc1 3833705 GLGWNRXCSVLCPV-GORDUTHDSA-N 296.248 3.380 0 50 CGAA Cc1ccc(O)c(NC(=O)c2ccc(Br)o2)c1 2863205 NZELFKQTTWMEDU-UHFFFAOYSA-N 296.120 3.308 0 50 CGAA C[C@@H](NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1 6731541 WRRFUSWTAYBRDF-SNVBAGLBSA-N 297.326 3.004 0 50 CGAA C[C@@H](c1ccccc1)n1c(C=O)nc2ccccc21 1470676 LWVGAVYKVRKLHB-LBPRGKRZSA-N 250.301 3.458 0 50 CGAA in-vitro Cc1ccccc1NS(=O)(=O)c1ccc2ncccc2c1 356663012 BYXGPAWHSVNKOZ-UHFFFAOYSA-N 298.367 3.344 0 50 CGAA O=C([C@H]1CCCOC1)N1CCCC[C@@H]1Cc1ccccc1 263910581 HHWRYBSNUSDYLW-DLBZAZTESA-N 287.403 3.037 0 50 CGAA COc1cccc(CN2CCN(Cc3ccccc3)CC2)c1 19536551 PZWUXLYHUYYZIA-UHFFFAOYSA-N 296.414 3.013 0 50 CGAA O=C1CCC[C@@H](c2ccc(-c3cc(F)ccc3CO)cc2)N1 904796842 PFJRQQIZJXCASH-KRWDZBQOSA-N 299.345 3.326 0 50 CGAA Cc1[nH]c2ccc(C(=O)N[C@H]3COC4(CCC4)C3)cc2c1C 855672122 RIGQQVGKCSOONB-CQSZACIVSA-N 298.386 3.226 0 50 CGAA C1CCC(CN2CCC[C@H](N3CCCC3)C2)CC1 20906899 QTVQBXQKRJVCNJ-INIZCTEOSA-N 250.430 3.127 0 50 CGAA O=c1c2ccccc2nc(S)n1CC1(C2CC2)CCC1 129952572 XUGISUIEXMGLPD-UHFFFAOYSA-N 286.400 3.266 0 50 CGAA COCC1(CNc2nccc3ccccc23)CCC1 381749473 RBOIKGGODFTNMB-UHFFFAOYSA-N 256.349 3.463 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=S)Nc1cccnc1 118943 UTOJXXQYAWJSKY-LLVKDONJSA-N 269.373 3.230 0 50 CGAA O=C(O)C[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2 206555 ZIYPBRZAYCDRNU-AWEZNQCLSA-N 284.311 3.216 0 50 CGAA biogenic Cc1ccc(-n2nc(C(F)(F)F)c(O)c2C)cc1 336486 YSYACRDSRJNJJS-UHFFFAOYSA-N 256.227 3.214 0 50 CGAA C[C@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc(O)cc(O)c1 134134388 IONDTKADDCXBLM-WFASDCNBSA-N 297.354 3.116 0 50 CGAA COc1ccccc1CC(=O)NC1CCCCCC1 60807 CKQDXSSFFLKDFN-UHFFFAOYSA-N 261.365 3.077 0 50 CGAA CCOc1cc(C=O)ccc1OCc1cccc(OC)c1 2558335 JKICKVPWBMZZOL-UHFFFAOYSA-N 286.327 3.485 0 50 CGAA CC1=NN(Cc2ccc(Cl)cc2Cl)C(=O)C1 3886347 OOUZIZMWGAJRTF-UHFFFAOYSA-N 257.120 3.102 0 50 CGAA COc1ccc(O)c(-c2cc(-c3ccccc3)[nH]n2)c1 9320561 LBCJVADXLRFTMS-UHFFFAOYSA-N 266.300 3.458 0 50 CGAA O=C1Nc2ccc(Br)cc2[C@@H]1Cc1ccco1 101015655 ZZHXKTXKOHPLSC-NSHDSACASA-N 292.132 3.321 0 50 CGAA CC(C)c1cccc(-c2ccc(F)c3c2O[C@H](CN)C3)n1 67847616 ZAWJXZVBZZZCSX-NSHDSACASA-N 286.350 3.273 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 137793937 MWTNLQARUHJSIV-INIZCTEOSA-N 298.317 3.266 0 50 CGAA c1ccc(-c2n[nH]c(Cc3noc4ccccc34)n2)cc1 63856395 KPNXUWDHSJJZHK-UHFFFAOYSA-N 276.299 3.204 0 50 CGAA CCc1noc([C@@H]([C@H](C)CC)N2Cc3ccccc3C2=O)n1 20864216 PCBOYUWRMDXMEC-IAQYHMDHSA-N 299.374 3.375 0 50 CGAA C[C@@H](CCCC(C)(C)O)CCN[C@@H]1CCSC1 32520401 BNZIGBVZQQFVCX-QWHCGFSZSA-N 259.459 3.049 0 50 CGAA CCn1cc(CNC(=O)Nc2cccc3ccccc23)cn1 2765985 NRSGPNRXTFIAKW-UHFFFAOYSA-N 294.358 3.378 0 50 CGAA COC(=O)c1[nH]c2cccc(C)c2c1-n1cccc1 4343495 BJENRPBUBNYYJR-UHFFFAOYSA-N 254.289 3.054 0 50 CGAA Cc1cccc(CN2CC[C@]3(CCCO3)CCC2=O)c1F 72145305 GJTWQOKSHOARMK-KRWDZBQOSA-N 291.366 3.196 0 50 CGAA Cc1cccnc1C1(CN[C@@H](C)c2cccc(CO)c2)CC1 368256470 ADLHAZQVJDHCKU-HNNXBMFYSA-N 296.414 3.265 0 50 CGAA c1ccc2[nH]c([C@H]3CCCN(Cc4ccncc4)C3)nc2c1 77385423 RFBPYWARBPCLBY-HNNXBMFYSA-N 292.386 3.338 0 50 CGAA O=[S@](c1ccccc1)c1cccc2cccnc12 71766124 LSNFVNYRCGIFLA-SFHVURJKSA-N 253.326 3.402 0 50 CGAA CC(C)c1nc(NCCc2ccccc2)c2cnn(C)c2n1 72133515 MSSPDNBTQQBINA-UHFFFAOYSA-N 295.390 3.141 0 50 CGAA CCCCN(CCCC)C(=S)SCCN(C)C 71772563 SYIKMCKGMNZBNX-UHFFFAOYSA-N 276.515 3.468 0 50 CGAA CCCC(CCC)NC[C@H]1CCCN(C(=O)C(C)C)C1 32500663 KZSBJWAVUDSDFZ-OAHLLOKOSA-N 282.472 3.439 0 50 CGAA CCn1ccnc1CN(C)Cc1cc(-c2ccccc2)on1 215445473 CSJXUYNZJZBGJT-UHFFFAOYSA-N 296.374 3.190 0 50 CGAA CCCNC(=O)c1ccccc1-c1cccc2ccnn12 72124042 XLNOANBRUUEIOQ-UHFFFAOYSA-N 279.343 3.141 0 50 CGAA Cc1nc2ccccc2c(C)c1C(=O)NCc1nccs1 343071210 LFQCUHNOBDMIMA-UHFFFAOYSA-N 297.383 3.238 0 50 CGAA CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2)CC1 82610387 KWGJPILHSLHTNW-UHFFFAOYSA-N 296.798 3.397 0 50 CGAA CCC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 226849010 QYXCATHACHLART-JHNDHUHGSA-N 293.366 3.335 0 50 CGAA COc1ccccc1C(=O)Nc1cccc(C)c1F 84847316 QDEMSPZKZDWZPQ-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA O=C(O)CCC12CCCCC1(C(=O)O)CCCC2 45071275 NQTFIMPBUMBPEP-UHFFFAOYSA-N 254.326 3.057 0 50 CGAA COCCOc1ccc(-c2nccn2C(C)C)cc1 426470519 DLTIAYHQSJKHHV-UHFFFAOYSA-N 260.337 3.156 0 50 CGAA Cc1cc(C)c(NC(=O)N(C)CCc2ccccn2)c(C)n1 95505374 DMBGVDWWGCZKNK-UHFFFAOYSA-N 298.390 3.108 0 50 CGAA O=C1CCOc2c1cc(Cl)cc2C(F)(F)F 253496095 DAJYQBCKGZGACE-UHFFFAOYSA-N 250.603 3.324 0 50 CGAA CCc1cccc(NS(=O)(=O)c2cccc(OC)c2)c1 252480513 CBGZIWDLIGGSEZ-UHFFFAOYSA-N 291.372 3.058 0 50 CGAA C=CC(=O)Nc1ccc(-c2cnc(C3CC3)o2)cc1 863971314 OKTCYKOUKYDIJC-UHFFFAOYSA-N 254.289 3.344 0 50 CGAA CC[C@@](C)(CCNC(=O)CSC)c1ccccc1OC 534670875 IFQYLVJDCQLHDZ-INIZCTEOSA-N 295.448 3.232 0 50 CGAA CC(C)COc1ccccc1-c1cnn([C@H](C)C(=O)O)c1 534636917 QFRZUNRXIXLAHD-GFCCVEGCSA-N 288.347 3.231 0 50 CGAA O=C(Nc1ccc(OC[C@H]2CCCCO2)cc1)C1CCC1 827716913 COPNYUJHAWIVOY-MRXNPFEDSA-N 289.375 3.373 0 50 CGAA CCCO[C@@H](C)CNC(=O)N(C)Cc1cccc(Cl)c1 584901652 NWZRPECQAKBKER-LBPRGKRZSA-N 298.814 3.297 0 50 CGAA C=CC(=O)N(Cc1ccc2c(c1)COCC2)[C@@H]1CC[C@H](C)C1 1875382958 ZDZIIQDAFHXQQB-KBXCAEBGSA-N 299.414 3.463 0 50 CGAA CCn1cnc(-c2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)c1 1875385666 YPVATSVWYJFMFR-HRAATJIYSA-N 297.402 3.043 0 50 CGAA C[C@@H]1CCCN(C(=O)Cc2nc(C3CC3)cs2)[C@@H]1C 952883550 PDTLZQNQVYWAKT-GHMZBOCLSA-N 278.421 3.210 0 50 CGAA c1ccc2c(-c3nc([C@@H]4CCOC4)cs3)n[nH]c2c1 1775992176 QCZLODSFJJLRSV-SECBINFHSA-N 271.345 3.190 0 50 CGAA CC1(C)[C@H]2CN(c3ncc(C(F)(F)F)s3)C[C@@H]21 276831107 VCKHCNHPSJLLAU-BQBZGAKWSA-N 262.300 3.254 0 50 CGAA COc1cnccc1[C@@H](C)NC(=O)CCC1CCCC1 189573354 HCFRTTYBBBRVOV-GFCCVEGCSA-N 276.380 3.238 0 50 CGAA O=C(Nc1cccnc1N1CCCC1)c1ccoc1C1CC1 585079810 POZKXYNSKKNHJG-UHFFFAOYSA-N 297.358 3.405 0 50 CGAA CC[C@H]1CC[C@@H](C)N(C(=O)c2cccc(-c3nnco3)c2)C1 585082432 SQAUCBHEIAUUSG-OLZOCXBDSA-N 299.374 3.387 0 50 CGAA CCOC(=O)[C@@]12CCCC=C1N(c1ccccc1)C(=O)CC2 575444829 VPMAAKICCXCPMR-GOSISDBHSA-N 299.370 3.431 0 50 CGAA CC[C@@H]1C=CCN1Cc1c(F)cc(OC)cc1F 1506418932 VFYSIEVTZPFWSF-SNVBAGLBSA-N 253.292 3.124 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)[C@H]1CCC(C)(C)C1 1857677709 AJAYBBJNPBFHBG-AWEZNQCLSA-N 263.429 3.470 0 50 CGAA O=C(NCc1cccs1)c1ccc(Br)o1 475232 MAAURARLZNEXJA-UHFFFAOYSA-N 286.150 3.034 0 50 CGAA Cc1ncc(Cl)c(N[C@H](C)c2nc(CC(C)C)no2)n1 1704339100 CBKYVTVJLSGGQA-MRVPVSSYSA-N 295.774 3.193 0 50 CGAA Cc1cc(CN[C@H](C)c2nccc3ccccc23)no1 1615566608 RFSMPEBSHCLUGH-GFCCVEGCSA-N 267.332 3.382 0 50 CGAA CC[C@@H](C)NS(=O)(=O)c1cc(C(C)C)ccc1C 11614041 VVLYRDBLOUYLBY-GFCCVEGCSA-N 269.410 3.195 0 50 CGAA CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)C(C)C 13957939 ULLWLHVQVAIQEK-UHFFFAOYSA-N 287.363 3.050 0 50 CGAA CC(C)c1nn2c(-c3cccs3)nnc2s1 15084401 ZVMADLWXJCFCKX-UHFFFAOYSA-N 250.352 3.038 0 50 CGAA FC1(F)CCN(c2ccc(C(F)(F)F)cn2)CC1 169725717 RWURAPOESGKGAI-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA COc1ccc(F)c(-c2nccn2[C@@H]2CCN[C@H](C)C2)c1 1857674331 DILPIDDSQLYVAL-VXGBXAGGSA-N 289.354 3.011 0 50 CGAA Cc1nc(C(C)C)nc(C)c1OC[C@H]1CC2CCN1CC2 1857687918 LNCQBJLQVRUCTQ-OAHLLOKOSA-N 289.423 3.080 0 50 CGAA Cc1ccccc1-n1cc(C(=O)NC2(C)CCCCC2)nn1 413209216 FAZGVAZGEBDFBD-UHFFFAOYSA-N 298.390 3.028 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)c2nccnc2C)cc1C 667209953 MGIZVWOJISXFGO-INIZCTEOSA-N 295.386 3.379 0 50 CGAA COC[C@@H]1CCCCN(C(=O)c2cncc3ccccc23)C1 364123909 FDGDGWZNALPJCP-CQSZACIVSA-N 298.386 3.124 0 50 CGAA Cc1ccc(OCC(=O)N2CCCCCC2)cc1C 319182 JHYCMTISPQQAAY-UHFFFAOYSA-N 261.365 3.085 0 50 CGAA Cc1ccc(CN2CCC[C@H]2c2cccnc2)cn1 335827125 JYEPQRKMQLQJME-INIZCTEOSA-N 253.349 3.122 0 50 CGAA CCn1c(=S)sc2c(=O)[nH]c(-c3cccs3)nc21 111050 UKCUTPIVDAVFNA-UHFFFAOYSA-N 295.414 3.264 0 50 CGAA CN(c1nc2ccccc2s1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 2100483707 HXFPOVOZSQIWJF-MPZDIEGVSA-N 288.416 3.282 0 50 CGAA Cc1cc(CN2CCC3(CCC(F)(F)CC3)C2)n[nH]1 2325775487 VXJYIURCSSWYHG-UHFFFAOYSA-N 269.339 3.120 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1 63670 CRPWYDODWVNEQQ-UHFFFAOYSA-N 257.245 3.026 0 50 CGAA O=C(O)c1ccccc1OCc1cnc(Cl)s1 170129 ZPDAGJCCVJCZJT-UHFFFAOYSA-N 269.709 3.074 0 50 CGAA CC[C@H]1CCCCN1C(=S)NC(=O)c1ccccc1C 315666 UNCXKTSFZNBZDE-ZDUSSCGKSA-N 290.432 3.274 0 50 CGAA COc1ccc2nc(NCc3cccnc3)sc2c1 360469 DSICKTQWQGVROG-UHFFFAOYSA-N 271.345 3.312 0 50 CGAA CC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1 408557 IITKCMPAKQADKQ-UHFFFAOYSA-N 275.352 3.099 0 50 CGAA CCOC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 409092 RTTJNTGJMIGJIX-UHFFFAOYSA-N 290.363 3.318 0 50 CGAA CN(C)c1ccc(-c2nc(-c3ccco3)cc(=O)o2)cc1 456648 CDHMYIHZLBMDLD-UHFFFAOYSA-N 282.299 3.028 0 50 CGAA NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 2528126 MEDSQLVNGCCGMI-UHFFFAOYSA-N 255.557 3.302 0 50 CGAA Cc1nn2c(-c3ccco3)ccnc2c1Br 2787929 XVMXTULNQMWDQP-UHFFFAOYSA-N 278.109 3.060 0 50 CGAA Cc1cccnc1NC(=O)c1ccc(Cl)s1 4063925 FLGRBNKZSGSCTG-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA CCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1 4657599 NGVHLHGQPNZUOR-UHFFFAOYSA-N 269.344 3.237 0 50 CGAA O=C(c1cccc2c1CCCN2)N1CCC2(CCC2)CC1 308689384 DKJFRMMMQTWMJC-UHFFFAOYSA-N 284.403 3.451 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2CCC[C@@H](C)C2)c1 10541776 SQTKOGRLMLRLRW-ZIAGYGMSSA-N 261.365 3.021 0 50 CGAA Clc1ccc(CNCC2CCNCC2)c(Cl)c1 10434636 OBKMZTPLWIRKBS-UHFFFAOYSA-N 273.207 3.083 0 50 CGAA COc1ccc([C@@H](NC2CCN(C)CC2)C(C)C)c(F)c1 421821443 RKJUPYRFOUJJTO-KRWDZBQOSA-N 294.414 3.215 0 50 CGAA Cc1cccc(-n2cnnc2CCNc2ccccc2)c1 67434871 FFLRZLJFISHTLX-UHFFFAOYSA-N 278.359 3.230 0 50 CGAA O=C(Nc1ccccc1F)c1cnc2ccccc2n1 4744934 KDIOORBOYHQTGG-UHFFFAOYSA-N 267.263 3.021 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C(C)C)[C@@H]1C 33878995 TZKMUTIJRAEZBG-RHSMWYFYSA-N 275.392 3.338 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2C[C@H]2C2CCCCC2)no1 155165950 NTGKISKTVTUOTL-STQMWFEESA-N 276.380 3.497 0 50 CGAA Cc1ccc(F)c(CN(C)C[C@H]2CCCCN2C)c1 215417106 BYQSJYORRSTDFL-OAHLLOKOSA-N 264.388 3.050 0 50 CGAA FC1(F)CC[C@H](c2noc(C34CCCN3CCC4)n2)C1 334974530 MDPXHKXDXGWHHC-JTQLQIEISA-N 283.322 3.057 0 50 CGAA Cc1cc(C)n(Cc2ccc(-c3cccnc3)nc2)n1 426536273 LEBZEGBNSDRTHX-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA CCn1nc(C)c(NC(=O)N[C@@H](C)c2cccs2)c1C 179515911 YTMUHSMHKMUBAE-VIFPVBQESA-N 292.408 3.464 0 50 CGAA Cc1ccccc1[C@@H]1CCCN(c2ccncn2)C1 91626193 NPQJCHCBQUKYRB-CQSZACIVSA-N 253.349 3.169 0 50 CGAA CNC(=O)c1ccc(OC)c(-c2cccc(SC)c2)c1 96179686 YGEWFRSBESSPCN-UHFFFAOYSA-N 287.384 3.444 0 50 CGAA CCCn1nc(C)nc1-c1cc(-c2ccccc2)n[nH]1 95387046 MYOLXTGDLQDWRO-UHFFFAOYSA-N 267.336 3.054 0 50 CGAA CO[C@@H](C)c1cccc(-c2ccc(NC3CC3)nn2)c1 97759383 CXYRWONDCCBKGP-NSHDSACASA-N 269.348 3.425 0 50 CGAA CCCCc1noc(CN[C@@H](CC)c2c(C)noc2C)n1 182430887 JRBXBYHLVYCYTC-LBPRGKRZSA-N 292.383 3.258 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)c2ccc(F)cc2)C1 251228690 APFGZZXOBITWER-BJHJDKERSA-N 293.338 3.312 0 50 CGAA COc1ccc(-c2cccc(F)c2C=O)cc1C=O 725242821 ZIDDKKVZSVSEGU-UHFFFAOYSA-N 258.248 3.126 0 50 CGAA CCC[C@H]1C=CCN1Cc1cc(OC)ccc1-n1cccn1 822804630 TZBOVGWKVGTWDF-INIZCTEOSA-N 297.402 3.421 0 50 CGAA Cc1nocc1[C@H](C)NC[C@H](c1ccco1)N1CCCC1 585134611 BVZVQLBBEINCOC-SWLSCSKDSA-N 289.379 3.064 0 50 CGAA Cn1c(N2CCC[C@](C)(C(F)(F)F)C2)nc2cnccc21 1875299711 SZUBRGJPNZNUKY-ZDUSSCGKSA-N 298.312 3.137 0 50 CGAA C=CC(=O)N[C@H](C)Cc1ccc2c(c1)CCC(C)(C)O2 1875377409 DHXGNYQFAABURV-GFCCVEGCSA-N 273.376 3.023 0 50 CGAA CSc1ccc(=NCc2cc(-c3ccccc3)no2)[nH]c1 1875332525 WTXJHOZLELPDDT-UHFFFAOYSA-N 297.383 3.493 0 50 CGAA CN(CC(=O)Nc1ccc2scnc2c1)C1CCCC1 952991484 SLRZWVXJOZFFJO-UHFFFAOYSA-N 289.404 3.109 0 50 CGAA C[C@H](COc1ccccc1)NCC1(N(C)C)CCCCC1 952966839 WZMVZKIKDJRNMB-MRXNPFEDSA-N 290.451 3.308 0 50 CGAA CCN(CCn1cccn1)Cc1sccc1Cl 1205347492 RDGZGQJDJYOQEB-UHFFFAOYSA-N 269.801 3.120 0 50 CGAA CC(C)(C)c1noc(-c2c(F)ccc3nc[nH]c23)n1 1775993475 RSPVHPBKXMFQKT-UHFFFAOYSA-N 260.272 3.050 0 50 CGAA COCc1nccc(Nc2cccc(C(C)C)c2)n1 1472639373 SXFCYARCZTVQBO-UHFFFAOYSA-N 257.337 3.490 0 50 CGAA CC(C)(C)OC(=O)N1CCc2nc(Cl)sc2C1 82046788 PVRYZNJYTDBLDW-UHFFFAOYSA-N 274.773 3.090 0 50 CGAA in-vitro COC(=O)c1ccc(-c2cc(F)cc(OC)c2)cc1F 85210138 RJWCLQYHKMSLIJ-UHFFFAOYSA-N 278.254 3.427 0 50 CGAA in-vitro CC[C@@H](SC)C(=O)N=c1cc[nH]cc1-c1ccccc1 1598117790 GHPJYAMTQLUVBZ-OAHLLOKOSA-N 286.400 3.251 0 50 CGAA C[C@H](NCC[C@@H](C)[S@](C)=O)c1cc2ccccc2o1 170062281 HYDCJDRJMBQMNG-UFYHVXEKSA-N 279.405 3.241 0 50 CGAA CC(C)[C@H](NCC1CCC(C(F)(F)F)CC1)C(=O)O 170090834 QJTWYWJCCYEDKO-ILDUYXDCSA-N 281.318 3.054 0 50 CGAA CC(C)[C@H](C)C(=O)N1CCCN(Cc2ccccc2)CC1 171959714 FTGDBPVQYHMTBK-INIZCTEOSA-N 288.435 3.013 0 50 CGAA O=C(NCCC1(F)CCC1)[C@H]1C[C@@H]1c1ccccc1 412340164 QJLFDXNPEJBCDH-KGLIPLIRSA-N 261.340 3.189 0 50 CGAA COc1cnccc1[C@H](C)NC(=O)CCC1CCCC1 189573335 HCFRTTYBBBRVOV-LBPRGKRZSA-N 276.380 3.238 0 50 CGAA C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cn2)C1 408437228 RIWUOJWGAPCAGC-PSASIEDQSA-N 253.733 3.045 0 50 CGAA COC(=O)c1c[nH]c2cc(C)c(Br)cc12 238336222 FETNEJOMKCGBMH-UHFFFAOYSA-N 268.110 3.025 0 50 CGAA in-vitro CSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1 1070011 SWISVVFGINVCBP-UHFFFAOYSA-N 293.779 3.413 0 50 CGAA COc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 453076 PMDPAPBCRKUENV-LBPRGKRZSA-N 271.316 3.101 0 50 CGAA Cc1ccc(-c2cc(C(=O)N3CCCCC3)no2)cc1 815094 MCYDPPXMSFNZBL-UHFFFAOYSA-N 270.332 3.276 0 50 CGAA CC[C@@]12C[C@H]1CN(C(=O)C1=Cc3ccccc3OC=C1)C2 1772810734 KHIXNUGTHLCJIH-YJBOKZPZSA-N 281.355 3.235 0 50 CGAA CC(C)(C)c1cc(NC(=O)C2CCCCC2)no1 12381576 ASHMIZOVNSEHCE-UHFFFAOYSA-N 250.342 3.491 0 50 CGAA COCc1nn2c(C)cc(C)nc2c1-c1ccc(OC)cc1 12862096 XSWDMMUDVZBTAS-UHFFFAOYSA-N 297.358 3.168 0 50 CGAA Cc1cccc(CNS(=O)(=O)c2cc(C)ccc2C)c1 13006913 DLUOFIXALPNHJT-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA Cc1cccc(OCC(=O)Nc2cc(C(C)(C)C)on2)c1 13331338 PBAAQAVUXWPAHL-UHFFFAOYSA-N 288.347 3.298 0 50 CGAA CC(C)c1nnc2sc(-c3ccccc3F)nn12 4487456 JGMKSZWRCLCJEF-UHFFFAOYSA-N 262.313 3.115 0 50 CGAA CCCSc1nc(O)c([C@H](C)CCC)c(=O)n1CC 2494304 PSBHWFYDEFMLCE-SNVBAGLBSA-N 284.425 3.375 0 50 CGAA CCCCOCCCNC(=O)Nc1cccc(C)c1 2172479 VXDVJUAOPALBOF-UHFFFAOYSA-N 264.369 3.323 0 50 CGAA CC(C)c1nnc(CN2CCCC[C@@H]2c2nccs2)o1 171147540 PPBNHXXYEJEKNZ-LLVKDONJSA-N 292.408 3.377 0 50 CGAA CC[C@H]1COCc2nnc(-c3cc4cccc(C)c4o3)n21 2100547614 LYPPEMIBGGYAKF-LBPRGKRZSA-N 283.331 3.481 0 50 CGAA C[C@H](NCc1cn(CC2CC2)nn1)c1coc2ccccc12 2325797422 RWJINGWYEIJXTK-LBPRGKRZSA-N 296.374 3.285 0 50 CGAA CCN1CCN=C1N1CCC[C@@H](CCCc2ccccc2)C1 2325842083 NXBDIDULSQAUKN-GOSISDBHSA-N 299.462 3.413 0 50 CGAA O=C(CSCC(=O)c1ccccc1)Nc1ccccc1 50300 KYZMLPFZPQJQFZ-UHFFFAOYSA-N 285.368 3.241 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 124056 CVSJNNDXSQGDNL-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA CC(C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1 132642 GVTANYIIXVAFOB-UHFFFAOYSA-N 273.288 3.097 0 50 CGAA Nc1nnc(CSCc2ccc(Cl)cc2)s1 184288 VSAFAOOUMDSKCS-UHFFFAOYSA-N 271.798 3.207 0 50 CGAA O=C(NC1CCCCC1)Oc1ccc2sc(=O)oc2c1 225099 CHAYEKIYKLOJAP-UHFFFAOYSA-N 293.344 3.276 0 50 CGAA Cc1ccnc(NC(=O)COc2ccc(C)cc2C)c1 262131 OEOTYPTVKQVKCV-UHFFFAOYSA-N 270.332 3.024 0 50 CGAA COc1ccc(NC(=O)Nc2ccccc2OC)cc1 395243 DEUMTQRFTKCOQI-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA CCCCCCOC(=O)c1ccccc1C(=O)O 2566536 XOSNGXNHDRYFEF-UHFFFAOYSA-N 250.294 3.122 0 50 CGAA in-vitro Cc1nc(-c2cc(F)cc3cccnc23)ccc1O 2356156214 XCPKBCDNVFIGCH-UHFFFAOYSA-N 254.264 3.450 0 50 CGAA COc1ccc(CCNCc2ccsc2)cc1OC 4512844 SHVMXSFFCMBCAM-UHFFFAOYSA-N 277.389 3.098 0 50 CGAA Cc1ccccc1OCC(=O)Nc1c(F)cccc1F 8571551 JLKYNFJYODOBTN-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA COc1ccc(NC(=O)/N=c2/[nH]c3ccccc3s2)cc1 8741122 WBIIPEDQLRNFKQ-UHFFFAOYSA-N 299.355 3.371 0 50 CGAA CC(C)c1ccc(NC(=O)COCc2cccnc2)cc1 345243079 NPHFYPCMWRLLJQ-UHFFFAOYSA-N 284.359 3.360 0 50 CGAA CC[C@H](C)N(Cc1cccnc1)Cc1nn(C)cc1Cl 55271956 OICTWRDPESNPOH-LBPRGKRZSA-N 292.814 3.269 0 50 CGAA CN(Cc1nc2cc(F)ccc2[nH]1)C1Cc2ccccc2C1 67819960 TVKLCACFASALJR-UHFFFAOYSA-N 295.361 3.301 0 50 CGAA CC(C)c1nccn1Cc1ccccc1CN1CCCC1=O 67909246 GFJGHYXQHOETME-UHFFFAOYSA-N 297.402 3.177 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)c1c(C)noc1C 1055956 PYMAMADKKWKNIG-UHFFFAOYSA-N 270.332 3.193 0 50 CGAA O=Cc1ccn(-c2ccc(OC(F)(F)F)cc2)c1 2581751 MQMLQPBBLSDFFF-UHFFFAOYSA-N 255.195 3.188 0 50 CGAA Cc1cccc(C(C)C)c1NC(=O)c1cnn(C)c1 2767599 KNPCDHZCVNVPNU-UHFFFAOYSA-N 257.337 3.104 0 50 CGAA CC(C)(C)Cc1csc(NC(=O)[C@]2(C)CCCOC2)n1 330767740 LSERFOUNGQDCQY-OAHLLOKOSA-N 296.436 3.487 0 50 CGAA Cc1ccc2c(c1)cc(CN1CCC[C@H](N(C)C)C1)n2C 215063284 ZALZOCLZPTXPTP-INIZCTEOSA-N 285.435 3.013 0 50 CGAA CC(C)NC(=O)c1ccccc1-c1ccnc2[nH]ccc12 72163807 KQWREXVOVBEAKP-UHFFFAOYSA-N 279.343 3.368 0 50 CGAA C[C@H](Cc1ccccn1)N(C)C(=O)c1cc2sccc2[nH]1 220647708 LFXGJLQZYLLLJI-LLVKDONJSA-N 299.399 3.328 0 50 CGAA CC(C)(C)OC(=O)N1CCC(Nc2ccccc2O)CC1 40448407 HJKUNABSNYEGJB-UHFFFAOYSA-N 292.379 3.204 0 50 CGAA CCOC(=O)c1ccc(-c2ccc(N)c(F)c2)cc1 86005683 HPOLNYCFERFOBG-UHFFFAOYSA-N 259.280 3.252 0 50 CGAA CC(C)[C@H]1N(C(=O)c2ccnn2C(C)C)CC12CCC2 292597668 ZPWULNLSUVBDMS-CQSZACIVSA-N 275.396 3.115 0 50 CGAA Cc1cccc(CNC(=O)CC[C@H](C)N2CCCC2)c1C 426510152 ONQMMIWLJGBBKA-HNNXBMFYSA-N 288.435 3.184 0 50 CGAA Cc1cccc(N2CC[C@H](CNc3nccc(C)n3)C2)c1 95361548 WVNJUXDFAPLALQ-OAHLLOKOSA-N 282.391 3.032 0 50 CGAA O=C(CN1CC[C@H]1c1cccs1)Nc1ccc(F)cc1 243892328 AGAIMCHNWPGQMX-ZDUSSCGKSA-N 290.363 3.273 0 50 CGAA CC[C@@H](NC(=O)Cc1ccc(C(C)C)cc1)[C@H]1C[C@H](O)C1 244564011 CLCMDRDBZKXIBK-BRWVUGGUSA-N 289.419 3.018 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CNC1CCCC1 244734902 NNSJFMSDVCESAL-DDBAPUKQSA-N 297.483 3.357 0 50 CGAA Cc1[nH]nc(C2CC2)c1C(=O)N[C@@H](c1cccnc1)C(C)C 534585899 SIFKIJZLXQIMII-OAHLLOKOSA-N 298.390 3.118 0 50 CGAA CC1(C)C[C@H](CNCc2ccccc2-n2ccnc2)CCO1 952872486 OKMSVPUURWOEIJ-OAHLLOKOSA-N 299.418 3.167 0 50 CGAA Cc1cc(C(=O)N(C)CC[C@@H]2CCCO2)c(C)s1 170604600 FBBNRIXUCPVTNZ-LBPRGKRZSA-N 267.394 3.006 0 50 CGAA CSCC[C@@H](NC/C=C/c1ccc(Cl)cc1)C(=O)O 170612785 IVQVKCQOJAXYTG-YWVDXFKGSA-N 299.823 3.149 0 50 CGAA Fc1ccc(NC2CCC2)c(I)c1 86764344 XYLHRJSDXRIRBJ-UHFFFAOYSA-N 291.107 3.395 0 50 CGAA CN[C@H](COc1ccc(Cl)c(Cl)c1)C1CC1 95627550 NHSIHNJNEYLTBS-GFCCVEGCSA-N 260.164 3.370 0 50 CGAA in-vitro Cc1nc(N2CCC[C@@H](C)C2)ccc1Br 223872018 XQXDZTNWYGGULU-SECBINFHSA-N 269.186 3.389 0 50 CGAA CC[C@@H](NC(=O)N1CCC[C@@]1(CC)CO)c1cccs1 190602369 KALNUDWUADMQIL-DOMZBBRYSA-N 296.436 3.146 0 50 CGAA c1coc(CN2CC3(CCOCC3)c3ccccc32)c1 191621552 RNRUZXIATHTGMM-UHFFFAOYSA-N 269.344 3.348 0 50 CGAA O=C(c1ccc2ccccc2c1)c1cnc2ncccn12 390176 CBRFYXFJRJDWRR-UHFFFAOYSA-N 273.295 3.114 0 50 CGAA CC(=O)N1CCc2cc(NC(=O)c3ccc(C)cc3)ccc21 381820 HDENVUMPMZHCJP-UHFFFAOYSA-N 294.354 3.156 0 50 CGAA CC1=CC[C@H]2CN(Cc3ccnc(C(C)C)n3)C[C@H]2C1 1616118034 CZELIHKZQYYLED-LSDHHAIUSA-N 271.408 3.388 0 50 CGAA CCCOC(=O)c1c(N)sc2c1CC[C@@H](CC)C2 5793530 UQRUISHFRQNZNV-SECBINFHSA-N 267.394 3.412 0 50 CGAA Cc1ccc(F)c(NC(=O)c2ccc3c(c2)OCCO3)c1 13326750 VKEJHYHNTKQAHL-UHFFFAOYSA-N 287.290 3.158 0 50 CGAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)s2)C1 16091690 SAKKOTOAOCZQCM-DTORHVGOSA-N 293.841 3.068 0 50 CGAA Cc1cccc(Cc2noc(CCCN3CCCCC3)n2)c1 19334614 MYYWMTLMKZZXGX-UHFFFAOYSA-N 299.418 3.387 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1C 19942946 AVAVZMNNJXLMMU-TXEJJXNPSA-N 295.448 3.278 0 50 CGAA CO[C@@H](C(=O)NC(C(C)C)C(C)C)c1ccccc1 2980880 ICMLXVPRKKSQCC-OAHLLOKOSA-N 263.381 3.171 0 50 CGAA COc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1 110336 MZGPCTQOUIEHPZ-UHFFFAOYSA-N 284.340 3.057 0 50 CGAA in-vitro Cc1nnc(CN[C@@H]2CCCC[C@@H]2Cc2ccccc2)n1C 119054059 MOPNOADIDKIPBU-IAGOWNOFSA-N 298.434 3.015 0 50 CGAA Clc1ccc(CN2CCN(c3ccccn3)CC2)cc1 236710 DQZWOUAYJSCTKG-UHFFFAOYSA-N 287.794 3.057 0 50 CGAA CCC[C@]1(CC)NC(=S)N(c2ccc(C)cc2)N1 1294087 WCJINPSGUHTKBD-CQSZACIVSA-N 263.410 3.101 0 50 CGAA CN([C@H]1C[C@H](O)C1)[C@@H]1CCc2c(Cl)cc(Cl)cc21 2325827204 ZBZXUYCBYMVLQY-GPCCPHFNSA-N 286.202 3.436 0 50 CGAA Cc1cc(C)cc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)c1 2325864546 SKTDCEZJGBTAGC-ISTRZQFTSA-N 285.435 3.424 0 50 CGAA Cc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1 175568 RJUSQUWLMGKYNN-UHFFFAOYSA-N 288.159 3.406 0 50 CGAA COc1ccc(C2=CC(=O)O[C@](C)(c3ccccc3)O2)cc1 1111823 WUPCZDORAWJMRX-GOSISDBHSA-N 296.322 3.482 0 50 CGAA COc1cccc(C(=O)NCCOc2cc(C)cc(C)c2)c1 1770388 LDAHLNAPROTDTG-UHFFFAOYSA-N 299.370 3.121 0 50 CGAA biogenic CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 6371733 LCZHFPBORGBNNM-UHFFFAOYSA-N 280.418 3.409 0 50 CGAA CCn1ccnc1CN[C@H](c1ccccc1)c1ccco1 51922596 USXTVNUTUCDCDH-QGZVFWFLSA-N 281.359 3.375 0 50 CGAA Cc1nc([C@@H]2CCCN2CCO[C@H]2CCCC[C@@H]2C)no1 248006120 DLPMDWXEUIUBRA-QEJZJMRPSA-N 293.411 3.110 0 50 CGAA Cc1ccc(C(C)(C)C)c(OCCN2CCOCC2)c1 20118313 YSCKCXCQGPOGBQ-UHFFFAOYSA-N 277.408 3.004 0 50 CGAA CCSCCN(C(=O)COC(C)C)C1CCCCC1 55212153 LXFCODOXVSMBQQ-UHFFFAOYSA-N 287.469 3.326 0 50 CGAA COCCn1ccc(-c2cccc(-c3nccs3)c2)n1 20203422 LLSYWZMHPBJCGI-UHFFFAOYSA-N 285.372 3.320 0 50 CGAA CC(C)(C)[C@@H]1CCN(Cc2cnc(C3CC3)s2)C[C@H]1O 252512082 MGJZOEVWELQRCB-ZIAGYGMSSA-N 294.464 3.249 0 50 CGAA CC[C@@H](C)C(=O)N1CCN(Cc2ccccc2)C[C@H]1CC 252676180 WGKLLQXRKXICDK-NVXWUHKLSA-N 288.435 3.156 0 50 CGAA CCN(C(=O)N1CC[C@H](Cc2ccccc2)C1)C(C)C 118999626 PYQCBDOKKYTGFC-MRXNPFEDSA-N 274.408 3.401 0 50 CGAA Cc1cc2nc(-c3cccc(OCCO)c3)[nH]c2cc1C 67689289 DRBJJHWGIJFGJB-UHFFFAOYSA-N 282.343 3.218 0 50 CGAA COc1cc(C(=O)Cc2ccccc2)cc(OC)c1OC 34723593 BYNZYTUCZCWTNR-UHFFFAOYSA-N 286.327 3.138 0 50 CGAA C[C@@H]1CCO[C@H]1c1nc(CCCc2ccccc2)no1 128743354 YTVJJXDGHOMBPO-IUODEOHRSA-N 272.348 3.342 0 50 CGAA COc1ccccc1-c1ccc(NC[C@H]2CCCCO2)nn1 71763559 SUXARGKIXHMHGI-CYBMUJFWSA-N 299.374 3.133 0 50 CGAA N[C@@H]1CCN(Cc2cccc3c2oc2ccccc23)C1 216156177 XQEIQDXCZVRUMR-CYBMUJFWSA-N 266.344 3.119 0 50 CGAA CCc1nnc(C)cc1C(=O)N[C@H]1C[C@@H]1C1CCCCC1 332901609 OHVNFWRISCOETJ-CJNGLKHVSA-N 287.407 3.046 0 50 CGAA C[C@@H]1C(=O)CN1C(c1ccccc1)c1ccccc1 32206668 NKWWUKVQOATGAN-CYBMUJFWSA-N 251.329 3.049 0 50 CGAA O=C([C@H]1CCC(F)(F)C1)N1CC(C2CCCCC2)C1 336170788 VDDUBVYGXMRRHE-LBPRGKRZSA-N 271.351 3.461 0 50 CGAA O=C(c1cc(/C=C/C2CCCCC2)c[nH]1)N1CCOCC1 426552232 DIFLDIJBSVFLSC-VOTSOKGWSA-N 288.391 3.081 0 50 CGAA COc1ccncc1CN[C@@H](C)c1cc(C)c(C)o1 294369669 QUMLCMMAPROGNM-NSHDSACASA-N 260.337 3.151 0 50 CGAA COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccn1 97756972 HCCUHOVQKDJMDR-UHFFFAOYSA-N 297.232 3.434 0 50 CGAA c1ccc(Cn2nc([C@@H]3CCOC3)nc2-c2ccoc2)cc1 97784810 AWJWFOBZXTVTSM-CQSZACIVSA-N 295.342 3.090 0 50 CGAA Cc1nc(N2CCOC3(CCCC3)C2)c2sccc2n1 91416884 MUXCWHLFNDFJHM-UHFFFAOYSA-N 289.404 3.149 0 50 CGAA Cc1ccnc(NC(=S)N2[C@@H](C)CCC[C@@H]2C)c1 243773316 QEPGONNQBQDXQQ-RYUDHWBXSA-N 263.410 3.350 0 50 CGAA c1coc([C@@H]2CCCN2CCn2cnc3ccccc32)c1 243892424 AICNEMHYKRWDHF-INIZCTEOSA-N 281.359 3.466 0 50 CGAA C[C@H](NC(=O)Cc1nc2ccccc2o1)C1=CCCCC1 827989644 IBBRMUHVXCVIRA-LBPRGKRZSA-N 284.359 3.375 0 50 CGAA COC[C@H](C)NCCc1c(C)[nH]c2ccc(Cl)cc12 584892622 MAMBQTTVNKAVPW-JTQLQIEISA-N 280.799 3.297 0 50 CGAA C=CC(=O)N(CC1(C)CC1)[C@H](C)c1cccc(O)c1 1875382715 NHRHJJMECOBVOW-GFCCVEGCSA-N 259.349 3.268 0 50 CGAA COCCCc1nc(-c2cnc3ccccn23)cs1 1775992110 JIUXOZINDNVRJL-UHFFFAOYSA-N 273.361 3.037 0 50 CGAA Clc1cnc(Br)cc1Br 98181022 MLHLHPRWRPZIKA-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro CC[C@@]1(C)Oc2ccc(NCc3ccc(CO)o3)cc2O1 170604044 KNSZUYPEGTZVIV-INIZCTEOSA-N 289.331 3.281 0 50 CGAA O[C@@H]1CCC[C@]12CCCN(Cc1ccc(F)c(F)c1)C2 1704304354 QKQORMSKYSIMDP-HZPDHXFCSA-N 281.346 3.092 0 50 CGAA O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCO2 433755 OARZBKQEJRHVBG-UHFFFAOYSA-N 275.691 3.321 0 50 CGAA COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2 473092 ZUFZYQNRAIZHCE-RMKNXTFCSA-N 297.310 3.076 0 50 CGAA CC(C)c1nc([C@@H]2CCCN2CC2(Cl)CC2)no1 1615589293 XEMVNGWDWAPDOM-JTQLQIEISA-N 269.776 3.101 0 50 CGAA CCN(CC)S(=O)(=O)c1ccc(C)c2ccccc12 12291420 SAOQMHPXUUZCOV-UHFFFAOYSA-N 277.389 3.179 0 50 CGAA CCCc1cc(=O)[nH]c(SCc2cccc(C)c2)n1 13113963 QOZQWKQXLVHPLJ-UHFFFAOYSA-N 274.389 3.323 0 50 CGAA COc1ccc(C(=O)C(F)(F)F)cc1Br 15444662 CDYMXKVJKUEJII-UHFFFAOYSA-N 283.043 3.203 0 50 CGAA Cc1cc(O)c(NC(=O)c2ccc(F)cc2)cc1C 15799707 AXALKFOEGSCMNJ-UHFFFAOYSA-N 259.280 3.400 0 50 CGAA Cc1c(Br)cnc(F)c1Br 16159978 LAOILGACTMFPSZ-UHFFFAOYSA-N 268.911 3.054 0 50 CGAA CC1CCN(CCCCOc2ccccc2CO)CC1 16488913 SYYZCNBGUVRUJV-UHFFFAOYSA-N 277.408 3.070 0 50 CGAA COc1cccc(CNc2cc(C(=O)O)ccc2C)c1 16578834 UVAHUGJGNHCWKF-UHFFFAOYSA-N 271.316 3.314 0 50 CGAA CC(=O)Oc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 4842358 OHPZQOHZXJHHBU-LBPRGKRZSA-N 283.327 3.103 0 50 CGAA COc1cccc(C(=O)N[C@H](C)c2ccccc2OC)c1 6309437 DOSHCBVXQBNARV-GFCCVEGCSA-N 285.343 3.195 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N(C)c2ccccc2)cc1 6690953 FCCJNGMQCHLVBP-CQSZACIVSA-N 269.344 3.425 0 50 CGAA CC1(C)C(Cn2ccnc2-c2ccc(C(N)=O)cc2)C1(C)C 1857675915 HKYNXDUNRSAIRU-UHFFFAOYSA-N 297.402 3.331 0 50 CGAA Cc1cc(C(=O)N(C)CCn2cnc3ccccc32)c(C)o1 1857676029 BMLVYOPUAOGRCZ-UHFFFAOYSA-N 297.358 3.018 0 50 CGAA COc1ccc(CNCc2ccc(F)cc2)c(OC)c1 172162 HFZRYLWOZNPVRW-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA in-vitro C[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccccc1 130282 YUPIQXDFYRQCNZ-GFCCVEGCSA-N 293.322 3.284 0 50 CGAA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)c2ccc(CN)o2)C1 237580423 OONKTZZHPYQJPQ-ZIAGYGMSSA-N 298.386 3.065 0 50 CGAA COCCn1ccc(N[C@H]2CCC[C@H](C(F)(F)F)C2)n1 128644657 YBCPFWSXSXCVBZ-QWRGUYRKSA-N 291.317 3.063 0 50 CGAA C[C@H]1CC[C@@H](C)N1Cc1nc(-c2ccsc2)no1 123399433 RVRVFHWOJGHMKO-AOOOYVTPSA-N 263.366 3.171 0 50 CGAA FC(F)(F)Oc1ccccc1-c1cnc2cnccn12 2100478128 UDTRSJQBDORXFK-UHFFFAOYSA-N 279.221 3.295 0 50 CGAA Cc1cc(NC(=O)[C@@H]2CCCc3c2ncn3C)c(C)s1 2325782176 AQHWJRQGRUQHMZ-LLVKDONJSA-N 289.404 3.157 0 50 CGAA CCc1ccccc1NC(=O)c1cccc(CC(=O)O)c1 2325868973 SPMVUJXAOJSVKE-UHFFFAOYSA-N 283.327 3.128 0 50 CGAA C[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)cc1 30698 VAIZHQQNZBVMDY-LLVKDONJSA-N 251.757 3.284 0 50 CGAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N 532766 OYIAMBODMBMDGO-UHFFFAOYSA-N 274.327 3.464 0 50 CGAA OCc1nc2ccccc2n1Cc1c(F)cccc1Cl 572428 HYFKJPJNYUOGFL-UHFFFAOYSA-N 290.725 3.369 0 50 CGAA COc1ccc(NC(=O)Cn2ccc3ccccc32)cc1 581698 IUVURYQMGUPZIG-UHFFFAOYSA-N 280.327 3.289 0 50 CGAA O=C(NC1CCCCC1)Oc1ccc2oc(=O)sc2c1 1506118 IKWPSQJPUDZVKR-UHFFFAOYSA-N 293.344 3.276 0 50 CGAA COc1ccc(C)cc1-c1nc2ccccn2c1C=O 1527068 BKPVRIMLTAYMQW-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA O=c1c(Cl)c(Cl)cnn1-c1ccccc1Cl 4840034 RNZDHRPODURSQX-UHFFFAOYSA-N 275.522 3.193 0 50 CGAA Cc1ccsc1CN(CC(C)C)C(=O)Cc1c[nH]cn1 55042692 GJTGPUPFDHJHHN-UHFFFAOYSA-N 291.420 3.007 0 50 CGAA COc1ccc(OC[C@H](C)NC(=O)c2ccccc2C)cc1 10542483 RXPRVCGYQZEADO-AWEZNQCLSA-N 299.370 3.201 0 50 CGAA OCC[C@@H]1CCCCN1Cc1ccc(Br)cc1 23114917 QPQMTCJYGDZTJX-AWEZNQCLSA-N 298.224 3.186 0 50 CGAA Cc1cc(C)c(C)c(C(=O)N[C@H](C)c2cnn(C)c2)c1C 63857207 WFQLUWLITWFPJQ-CQSZACIVSA-N 285.391 3.145 0 50 CGAA COc1ccc2ccc(OCc3nc(C(=O)O)co3)cc2c1 67587956 MPOSVLKWUSQFEU-UHFFFAOYSA-N 299.282 3.114 0 50 CGAA Cc1ncsc1CNC[C@H]1CCO[C@@H]1c1ccccc1 328630499 PZLMRBJJNWDAGO-GDBMZVCRSA-N 288.416 3.319 0 50 CGAA O=C(CCc1cncs1)N1CC[C@@H](c2ccccc2)C1 432403411 BELJNSHGBZFLHP-CQSZACIVSA-N 286.400 3.092 0 50 CGAA Cc1cc(C)c(S(=O)(=O)NCc2ccccc2)c(C)c1 197603 CIYJYQNDEGEPBQ-UHFFFAOYSA-N 289.400 3.090 0 50 CGAA COc1ccccc1CNC(=S)Nc1ccccc1C 1403845 KJDUDGUYTULWMC-UHFFFAOYSA-N 286.400 3.490 0 50 CGAA Cn1cc(CN(CC2=CC[C@H]3C[C@@H]2C3(C)C)C2CC2)cn1 65531310 KKGCNCDTGSUULV-RDJZCZTQSA-N 285.435 3.377 0 50 CGAA CC1(C)CN(C(=O)c2ccc(O)nc2)C[C@@H]1c1ccccc1 122216164 MWKTWBMPKCWJEU-OAHLLOKOSA-N 296.370 3.053 0 50 CGAA CC(C)(C)NC(=O)Cc1ccc(Cl)c(Cl)c1 2789381 SYVVEOYBUAWZMM-UHFFFAOYSA-N 260.164 3.451 0 50 CGAA CCC[C@]1(CO)CCN(Cc2csc(C(C)(C)C)n2)C1 377492404 JORMXQYCAZZLSJ-INIZCTEOSA-N 296.480 3.425 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1CCC[C@@H]1c1cccnc1 339245194 GPZAXBUMXCNDMH-WMLDXEAASA-N 296.370 3.213 0 50 CGAA C[C@H]1C[C@@H](C)O[C@H]1c1nc(-c2ccc(Cl)o2)no1 289028193 JCEFMUNDHBCCRF-NYNCVSEMSA-N 268.700 3.469 0 50 CGAA Cc1ccnc(NCc2cc(C)nc(N3CCCC3)c2)c1 291068747 GTBABQLLCGDGCQ-UHFFFAOYSA-N 282.391 3.306 0 50 CGAA CC(C)[C@H](C)NC(=O)N(C)Cc1ccc2ccccc2n1 426555429 HDFXRIPBWWHPEA-ZDUSSCGKSA-N 285.391 3.421 0 50 CGAA NC1(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1 95708177 BPQNQVSMKCEFRO-UHFFFAOYSA-N 278.399 3.199 0 50 CGAA O=C(Nc1ccncc1)C1(c2ccc(F)cc2F)CCC1 179758056 FHLGUSMEIHFNEH-UHFFFAOYSA-N 288.297 3.420 0 50 CGAA Cc1ccccc1-c1ncc(CN(C)Cc2cc[nH]n2)s1 252505804 VTVMAYOTNCIEPD-UHFFFAOYSA-N 298.415 3.474 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CC[C@H]2CCC[C@@H]21 1875263542 XANGOYOXZVHHJK-KOLCDFICSA-N 265.744 3.141 0 50 CGAA Cc1nsc(NC(=O)N2C[C@H]3CCC[C@@H]32)c1Cl 1875257757 PEHOYZJVQUAKHR-SFYZADRCSA-N 271.773 3.121 0 50 CGAA Cc1cccc(N2CCC(NCc3ccccn3)CC2)c1C 952971129 IRLWKEMAGRGDAQ-UHFFFAOYSA-N 295.430 3.457 0 50 CGAA C[C@@H](C[C@@H](C)SC1CCCC1)NCc1cc[nH]n1 888098669 NSECJHFPKLXPHF-NWDGAFQWSA-N 267.442 3.342 0 50 CGAA C[C@H]1OCC[C@@H]1Sc1ncnc2c(F)cccc12 170610861 GVSRXBZSYYOQFE-KCJUWKMLSA-N 264.325 3.038 0 50 CGAA CC(C)CO[C@@H]1C[C@H](OC(=O)c2cccn2C)C1(C)C 170634839 LAVMLTXXVSXTBS-KGLIPLIRSA-N 279.380 3.022 0 50 CGAA C[C@H]1C[C@@H](CO)CCN1Cc1cnc(C2CCC2)s1 585084665 KEOCULRZPIKSQN-RYUDHWBXSA-N 280.437 3.003 0 50 CGAA CO[C@H]1C[C@@H](CN(C)[C@H](C)c2ccc(Cl)cc2)N(C)C1 685434598 FTNMLMFXWCMUJS-KCXAZCMYSA-N 296.842 3.052 0 50 CGAA Cc1cncc(/C=C/c2cn(C)nc2-c2cccs2)n1 195312519 FRNGZDVXMCBNTO-AATRIKPKSA-N 282.372 3.417 0 50 CGAA COc1ccc([C@@H](NCc2cc[nH]n2)C(C)C)c(F)c1 569956940 IRKHJFWVKJWISI-HNNXBMFYSA-N 277.343 3.044 0 50 CGAA Cc1cc(Br)c(C)c(Br)c1N 405342 NNARIZVVHGNNHI-UHFFFAOYSA-N 278.975 3.411 0 50 CGAA in-vitro Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1 371605 HHHKLXMFVXBOOO-UHFFFAOYSA-N 262.334 3.176 0 50 CGAA CCc1nc(CNC2CC(C)(c3ccccc3)C2)co1 1615051957 FMSOAWPGUHWYOD-UHFFFAOYSA-N 270.376 3.447 0 50 CGAA O=C1OCC[C@H]1Sc1nc(-c2ccccc2)cs1 3105123 ICCUGQLIUUPDSK-LLVKDONJSA-N 277.370 3.218 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)/C=C/c1ccccc1 443451 LJXJWIKTWHHCKR-VAWYXSNFSA-N 280.327 3.297 0 50 CGAA O=C(Cc1ccc(F)cc1)Nc1ccc(F)cc1F 439359 NAPOPFIYYKYVQG-UHFFFAOYSA-N 265.234 3.285 0 50 CGAA COc1ccc(CCC(=O)NC2CCCCCC2)cc1 475822 BFBODTPEAMXFPW-UHFFFAOYSA-N 275.392 3.467 0 50 CGAA CC(C)Cc1ccc([C@H]2N[C@@H](C(=O)O)C(C)(C)S2)cc1 5284674 MGXVWZNBFYPVBR-KBPBESRZSA-N 293.432 3.452 0 50 CGAA CC(C)NC(=O)c1cccc(NC(=O)C2CCCCC2)c1 12138386 QSJLYAXNFOLWTL-UHFFFAOYSA-N 288.391 3.344 0 50 CGAA CC(C)OCC(=O)Nc1nc(-c2ccccc2)cs1 12382720 GRYVNHYUXPNENB-UHFFFAOYSA-N 276.361 3.174 0 50 CGAA COCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1 14646197 JAGHJLIEZPASHT-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA CCc1ccc(CNC[C@H](O)c2ccccc2)cc1 19871934 RVPGAQKKCJHKJX-KRWDZBQOSA-N 255.361 3.072 0 50 CGAA Cc1cccc(-c2noc([C@H](C)NC(=O)c3ccco3)n2)c1 6678028 VTMDKIHWUOEBBU-NSHDSACASA-N 297.314 3.129 0 50 CGAA c1cnc2ccc(-c3nccn3[C@H]3C[C@H]4CC[C@@H]3N4)cc2c1 1857703578 NGQKCSFVCVNRIA-PVAVHDDUSA-N 290.370 3.164 0 50 CGAA Ic1ccc(Oc2ccccc2)nc1 158923 JCEXQQNAXWYXRX-UHFFFAOYSA-N 297.095 3.479 0 50 CGAA in-vitro COc1cccc(COc2c(C=O)cccc2OC)c1 2558291 DCLCAUQOROJRLT-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA in-vitro Cc1cc(Cl)c(C(=O)N2CCC[C@H]2CC(=O)O)cc1C 262893834 IBOFGIGMHWCAHI-NSHDSACASA-N 295.766 3.036 0 50 CGAA Cn1cncc1CN[C@@H]1CCSc2ccc(Cl)cc21 112343662 GNLDBTHXPVCZLE-CYBMUJFWSA-N 293.823 3.400 0 50 CGAA CC(C)(C)[C@H](CN1CCCC1)OC(=O)c1ccccc1 111481 HKQWFFZFXVQHBY-HNNXBMFYSA-N 275.392 3.354 0 50 CGAA COc1ccc(C(=O)N2CCCc3ccccc32)cc1OC 67841 DLBQAAXYSROTCW-UHFFFAOYSA-N 297.354 3.297 0 50 CGAA O=C(c1sc2ccccc2c1Cl)N1CCOCC1 194027 WLBVHEAVEDLITQ-UHFFFAOYSA-N 281.764 3.027 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1CC(Cl)=CC[C@@H]1C(=O)O 308394 HBLFJQTWODVYNC-NWDGAFQWSA-N 293.750 3.167 0 50 CGAA O=C1OC[C@@H]2Cc3ccccc3C(c3ccccc3)=C12 392848 MOXSMBHPLBWSLM-AWEZNQCLSA-N 262.308 3.218 0 50 CGAA CC(=O)Nc1ccc(C(=O)OCc2ccccc2F)cc1 1074993 BHPULIMRFCCGMT-UHFFFAOYSA-N 287.290 3.141 0 50 CGAA Nc1c(C(=O)c2ccc(Cl)cc2)cnn1-c1ccccc1 2522138 FRXLSALEPWYAFX-UHFFFAOYSA-N 297.745 3.339 0 50 CGAA Cc1cnn(CCCNC(=O)c2csc3ccccc23)c1 2872734 NEKFTJMJUOZAOY-UHFFFAOYSA-N 299.399 3.226 0 50 CGAA CC(=O)c1ccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)cc1 2878117 NHDHKOHXGDBNKV-GFCCVEGCSA-N 286.158 3.412 0 50 CGAA Cc1ccccc1N1CCN(C(=O)C2CCCCC2)CC1 2891049 SIKWTJGSTZBAFY-UHFFFAOYSA-N 286.419 3.224 0 50 CGAA Clc1ccc(OCc2nnn[nH]2)c(C2CCCCC2)c1 6703952 QSGUVDGORSJIRO-UHFFFAOYSA-N 292.770 3.480 0 50 CGAA COc1ccccc1CC(=O)N[C@@H](C)c1ccc(C)cc1 6727137 NYLYRMQOXBUQGE-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA CCCCn1ncc(C)c1NC(=O)c1sc(C)nc1C 55196900 BWANVIIXJSWNGH-UHFFFAOYSA-N 292.408 3.317 0 50 CGAA O=C(O)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1 10436598 GGHMSYZYGHHQAC-UHFFFAOYSA-N 285.387 3.299 0 50 CGAA O=C(O)[C@H](CSCc1ccccc1)C(F)(F)F 3622197 ORMULBWPTCFDNC-VIFPVBQESA-N 264.268 3.183 0 50 CGAA CCS(=O)(=O)Nc1c(C)cc(C(C)C)cc1C 408514148 NTKNYMPNGWHJCK-UHFFFAOYSA-N 255.383 3.188 0 50 CGAA CC[C@H](CO)N(Cc1ccsc1)Cc1cccc(O)c1 63856368 GGZWREAKKJRVET-OAHLLOKOSA-N 291.416 3.227 0 50 CGAA CNC(=O)CC1CCN(CC[C@@H](C)c2ccccc2)CC1 65503401 ZXQLIUJUWOVRSS-OAHLLOKOSA-N 288.435 3.028 0 50 CGAA Cc1cc(N2CCCN(CCc3ccccc3)CC2)ccn1 65396889 RZTWXRGFWKUFBN-UHFFFAOYSA-N 295.430 3.145 0 50 CGAA CC(=O)c1ccc(OCc2ccccc2)c(C)c1O 156052 PWGVUHPMXRYALX-UHFFFAOYSA-N 256.301 3.482 0 50 CGAA biogenic,in-vitro Cc1n[nH]c(C)c1CN1CC[C@H](c2ccc(F)cc2)C1 216411002 FEOGSAPOXVCDKN-AWEZNQCLSA-N 273.355 3.155 0 50 CGAA Cc1ccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1C 6331081 ZHPMIADCVLKZFJ-STQMWFEESA-N 278.421 3.109 0 50 CGAA COc1cnc(NC(=O)[C@@H]2CCCc3ccccc32)s1 332015344 YREPZCBXDRPEKR-GFCCVEGCSA-N 288.372 3.210 0 50 CGAA COc1cccc(C(=O)c2cc(Cl)ccc2N)c1 71772787 GCMFKKQXJZKMPA-UHFFFAOYSA-N 261.708 3.162 0 50 CGAA CN(C)C(=O)C(C)(C)n1ccc(-c2ccccc2Cl)n1 71772804 UWAFGWJASLRZNF-UHFFFAOYSA-N 291.782 3.027 0 50 CGAA O=C(Nc1nccs1)[C@@H]1C[C@@]12CCCc1ccccc12 174949534 JISBNNZODFDGKK-XJKSGUPXSA-N 284.384 3.376 0 50 CGAA CN(Cc1cc(-c2ccccc2)[nH]n1)[C@@H]1CCSC1 130642617 NOSNFXWMKGTVIN-CQSZACIVSA-N 273.405 3.014 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@H]1CCC[C@@H](O)C1 132648705 XJNUNNUBYZJFOW-NWDGAFQWSA-N 296.798 3.321 0 50 CGAA Cc1ccc(CNC(=O)N2CCC[C@@](C)(F)C2)s1 296257773 LKHLABVLOGYWLK-CYBMUJFWSA-N 270.373 3.090 0 50 CGAA CCCc1cc(C(=O)N[C@@H](c2ccccc2)C2CC2)[nH]n1 91526247 OQLSHPLSRPQNIR-INIZCTEOSA-N 283.375 3.243 0 50 CGAA Cc1c(CN2C[C@@H](c3ccccc3)C(C)(C)C2)cnn1C 355219723 ZBNHXNIDMQGJBX-KRWDZBQOSA-N 283.419 3.354 0 50 CGAA Fc1cc(Br)c2ncc(Cl)nc2c1 261494025 OCXQJVOIMXREOA-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA CN(C(=O)OC(C)(C)C)c1ccc(O)c(Cl)c1 261494155 RFILHUJTAHDOSF-UHFFFAOYSA-N 257.717 3.417 0 50 CGAA FC(F)(F)c1cnc(C(F)(F)c2nc[nH]n2)c(Cl)c1 261494854 MHCLKVAJNPOHDI-UHFFFAOYSA-N 298.602 3.012 0 50 CGAA CCOC(=O)c1cc(C(F)(F)F)ncc1Br 396139818 VULMSTWAVJBFBI-UHFFFAOYSA-N 298.058 3.040 0 50 CGAA Clc1ccccc1-c1cncnc1[C@H]1CCCNC1 299802866 XEEBJBBNEZBZLA-NSHDSACASA-N 273.767 3.264 0 50 CGAA CC(C)(CNC(=O)c1cccc2[nH]ccc12)C1CC1 887379438 SKQJPKJDGLNFBK-UHFFFAOYSA-N 256.349 3.334 0 50 CGAA COCc1nc(COc2ccnc(C3CC3)c2)cs1 1775990424 AXSLJPBURMEUTN-UHFFFAOYSA-N 276.361 3.141 0 50 CGAA CC(=O)c1sccc1OCCOc1ccccc1 170598298 KURCRWCDMXLTMH-UHFFFAOYSA-N 262.330 3.409 0 50 CGAA CSc1nc(C(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)cs1 1074553306 DOCXYFPRAWARGN-WDEREUQCSA-N 294.445 3.293 0 50 CGAA CSC1CCN(c2nc(C3CC3)nc3[nH]ccc23)CC1 601206261 TWLVOZZYGCMTED-UHFFFAOYSA-N 288.420 3.167 0 50 CGAA CCN(CC)C(=O)COc1ccc(Cl)cc1Cl 185636 FREMTMBBTAIGBD-UHFFFAOYSA-N 276.163 3.241 0 50 CGAA COc1cc(Cl)cc(C(=O)Nc2cncc(C)c2)c1 342280165 ISZGBLJVJNEIIA-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA O=Cc1cc(Br)ccc1OC(F)(F)F 15444605 IBEWLWBZTHFCPI-UHFFFAOYSA-N 269.016 3.160 0 50 CGAA in-vitro O=C(O)c1ccccc1C(=O)OC/C=C/c1ccccc1 3095558 LRZHSGQHOUAPBI-RMKNXTFCSA-N 282.295 3.255 0 50 CGAA CC(=O)Nc1cc(C(=O)Nc2ccc(F)cc2)ccc1C 5049235 KRINTAJJQHHWFZ-UHFFFAOYSA-N 286.306 3.345 0 50 CGAA CC(C)Cc1ccc(C(=O)N2C[C@@H]3C[C@]3(C)C2)cc1 1775976849 ALZPVTIWOGXVOH-DOTOQJQBSA-N 257.377 3.367 0 50 CGAA Cc1cc(C(=O)C2CCOCC2)ccc1N1CCCC1 1772817560 DHKYQWRQEXCOAN-UHFFFAOYSA-N 273.376 3.205 0 50 CGAA c1cncc(Cc2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)c1 1775983651 QBQNZRZVLHLVTJ-HESLUPGFSA-N 280.375 3.112 0 50 CGAA CCOc1ccc(-n2c(S)nnc2CC(C)C)cc1 5949269 PKOPRGOMTDEVQR-UHFFFAOYSA-N 277.393 3.153 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2c(F)cccc2F)c1 12379756 QELRMGPCPVUTBH-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA COc1ccc(NC(=S)Nc2cc(C)n[nH]2)cc1Cl 13543692 XPLLGTMZNPWAAT-UHFFFAOYSA-N 296.783 3.189 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Br)cc2F)no1 14018967 NIBWPTKDOCJAMV-UHFFFAOYSA-N 299.099 3.137 0 50 CGAA CCc1n[nH]c(SCc2ccc(Br)cc2)n1 15923558 LBPUJWIJKOUMBZ-UHFFFAOYSA-N 298.209 3.422 0 50 CGAA CCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2 1305696 QKZOYHNBCBYHGR-UHFFFAOYSA-N 275.421 3.182 0 50 CGAA COc1ccc([C@H](C)NC(=O)CC(C)(C)C)cc1OC 6727058 YARBBAJOYBWTPY-NSHDSACASA-N 279.380 3.317 0 50 CGAA Cc1ccc(C2=NNC(=O)[C@H](c3ccc(C)cc3)C2)cc1 5794817 HTHJSQRGCASRSN-INIZCTEOSA-N 278.355 3.311 0 50 CGAA CCCC(CCC)[S@](=O)Cc1cc(C)nc(C)n1 594663868 KCQDXYNFXKFLTH-GOSISDBHSA-N 268.426 3.311 0 50 CGAA Cc1coc(-c2cc(NC(=O)[C@@H]3CCCO3)ccc2C)n1 120673938 KWMRSRQXBKMRIV-AWEZNQCLSA-N 286.331 3.076 0 50 CGAA O[C@]12CCCC[C@@H]1[C@H](c1ccc(Cl)cc1)NCC2 6829134 KUYBDOWEEWZIMG-ILXRZTDVSA-N 265.784 3.296 0 50 CGAA biogenic C[C@@H]1COc2ccccc2N1C(=O)c1cc(Cl)ccn1 336447031 VOXCBBDVUJCCMY-SNVBAGLBSA-N 288.734 3.163 0 50 CGAA CC1(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 1259045685 XQUIKWWGPGRUQH-UHFFFAOYSA-N 287.384 3.184 0 50 CGAA COc1ccc(OCCOc2ccc(F)cc2)cc1 2994715 QJDWOIFUSUCBFV-UHFFFAOYSA-N 262.280 3.292 0 50 CGAA Cc1ccccc1OCc1nc2ccccc2n1C 42711 DDQKTTYHFWYIDN-UHFFFAOYSA-N 252.317 3.461 0 50 CGAA C[C@H](CCCN)Nc1ccnc2cc(Cl)ccc12 6036375 GYEDIFVVTRKXHP-SNVBAGLBSA-N 263.772 3.428 0 50 CGAA in-vitro Cc1cc(C(=O)Nc2ccccc2Cc2cccnc2)on1 2325739205 FXGUNSOMUBDSQJ-UHFFFAOYSA-N 293.326 3.221 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccco2)c(C)c1 267322 BJAZNSWAHPKXJZ-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA Cc1cc(C)cc(C(=O)Nc2ccc(NC(N)=S)cc2)c1 588407 XVRIXYXPFBWEAO-UHFFFAOYSA-N 299.399 3.211 0 50 CGAA CCOc1ccc(C(=O)NCC(C)C)cc1Cl 1059983 GCFOIMCKMXHATP-UHFFFAOYSA-N 255.745 3.125 0 50 CGAA CCOc1ccc(OCc2ccc(C(=O)OC)cc2)cc1 2829759 DUQCEMJZFVFTGV-UHFFFAOYSA-N 286.327 3.451 0 50 CGAA O=[P@@]1(O)Oc2ccccc2O[C@H]1c1ccccc1 4975371 PMQJWSDVLVBHPY-CYBMUJFWSA-N 262.201 3.342 0 50 CGAA CN(C)c1cccc(-c2nc(-c3ccccc3)no2)c1 6703064 DPGAHWNMVFUPLV-UHFFFAOYSA-N 265.316 3.470 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2ccc3c(c2)OCO3)c1 6714284 AQSAVGGUQNBCKZ-UHFFFAOYSA-N 285.303 3.071 0 50 CGAA C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccncc1 6715630 NNZKAMKPPLZJOH-SNVBAGLBSA-N 260.724 3.226 0 50 CGAA COc1ccccc1NC(=O)c1cc(F)cc(F)c1 10219994 IUXDTLIIIXLLRD-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA C[C@H](Cc1cn(Cc2ccccn2)nn1)c1ccccc1 67804417 GYHZFBCUGNEJNY-CQSZACIVSA-N 278.359 3.068 0 50 CGAA c1ccc(CCc2n[nH]c(-c3cccc4c3OCC4)n2)cc1 65526010 ARDWKXUNNJUVRI-UHFFFAOYSA-N 291.354 3.192 0 50 CGAA CCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccccc1 20399063 YGENMRFXUGQXKK-ZDUSSCGKSA-N 296.370 3.006 0 50 CGAA O=C(NC1CC1)c1ccnc(-c2cccc3cccnc23)c1 67755558 XIWSWSSJGYEVPQ-UHFFFAOYSA-N 289.338 3.189 0 50 CGAA C[C@H]1CCO[C@H](C(=O)Nc2ccc(F)cc2NC2CC2)C1 354096262 IFNPBCMVIIYTCH-BONVTDFDSA-N 292.354 3.154 0 50 CGAA Cc1ccc(-c2nn(C(C)(C)C(=O)N(C)C)cc2C)c(C)c1 60203023 DILRDUKLWWNKJL-UHFFFAOYSA-N 299.418 3.299 0 50 CGAA Cc1cc2ccccc2n1CCc1nc(C2CC2)n[nH]1 65432207 RYCXCYIUCMZWIS-UHFFFAOYSA-N 266.348 3.188 0 50 CGAA COc1ccc(C(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 1389512 ZYXKLDXGJJGQJL-CABCVRRESA-N 296.322 3.410 0 50 CGAA COc1ccc(C(=O)NC2CCCCC2)cc1Cl 72446857 KZLWTMXUKSYWBD-UHFFFAOYSA-N 267.756 3.411 0 50 CGAA COc1cc2c(cc1OC)[C@@H]1[C@H](C2)C[C@@H]2CCCCN21 215983737 UYFHCQBNTXCLDD-IGCXYCKISA-N 273.376 3.175 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1ccnc(C(C)C)n1 71747117 XCRPCPSAHXCFQH-ZDUSSCGKSA-N 273.380 3.171 0 50 CGAA CCN(Cc1ccncc1Cl)C[C@H]1CCCCO1 215635197 BDVVFZGLVKIMMB-CYBMUJFWSA-N 268.788 3.126 0 50 CGAA C[C@]1(C(=O)N2CCC3(CCc4ccccc43)CC2)CCCO1 426580965 KYEAJMROIDBWON-GOSISDBHSA-N 299.414 3.062 0 50 CGAA COC(=O)CCc1ccc(NC(=O)OC(C)(C)C)cc1 143089604 JYJJPZSVJRHVJF-UHFFFAOYSA-N 279.336 3.139 0 50 CGAA c1ccc(CSCCNc2nnc(C3CC3)o2)cc1 95358267 KQKQGXRQKUOKKG-UHFFFAOYSA-N 275.377 3.292 0 50 CGAA COCCc1noc(Cc2c(C)[nH]c3c(C)ccc(C)c23)n1 96165333 UVJBEQXMQOPENE-UHFFFAOYSA-N 299.374 3.256 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CCC=CO2)CC1 526056062 MWMNUTLZSDESDM-UHFFFAOYSA-N 253.342 3.080 0 50 CGAA CC(C)c1ccc(OCCN(C)C[C@H]2CCOC2)cc1 243956693 CCAVVMVPITXJIL-OAHLLOKOSA-N 277.408 3.157 0 50 CGAA COc1ccccc1C(=O)C[C@H]1CC[C@@H](C)C(=O)C1 261361140 QUFKSBBBYGXWMP-NEPJUHHUSA-N 260.333 3.273 0 50 CGAA CCOCC1(CNC(=O)c2cc(Cl)ccc2F)CCC1 534589074 HFKDDRSOBLIXHB-UHFFFAOYSA-N 299.773 3.416 0 50 CGAA CN(CCCn1cccn1)Cc1ccc2cccc(F)c2n1 670449167 UUSLAWLFPVBCJK-UHFFFAOYSA-N 298.365 3.093 0 50 CGAA CC(C)(C)OC(=O)NC1(c2ccc(F)cc2)CC1 65337164 RAUUQCXGNGJXEK-UHFFFAOYSA-N 251.301 3.340 0 50 CGAA in-vitro Cc1cnc2cccc(OC[C@@H]3C[N@]3CC3CC3)c2c1 1875379713 VDSYUAMHGJZCGT-LIRRHRJNSA-N 268.360 3.016 0 50 CGAA C[C@@H](COc1ccccc1)NCC1(N(C)C)CCCCC1 952966827 WZMVZKIKDJRNMB-INIZCTEOSA-N 290.451 3.308 0 50 CGAA C[C@H]1CCCN(C(=O)CN2CCC[C@H]2c2cccs2)C1 245901490 DSEYULQGXJHJHQ-KBPBESRZSA-N 292.448 3.144 0 50 CGAA C=CC(=O)NCc1cccc(C(F)(F)C(F)(F)F)c1 1776005504 FWPYHQQKPNXLCN-UHFFFAOYSA-N 279.208 3.143 0 50 CGAA CC1(CSc2nc(O)c3ccc(Cl)cc3n2)COC1 1412930189 VITYULMVMBGSTG-UHFFFAOYSA-N 296.779 3.117 0 50 CGAA CC1(c2noc(Cc3ccc(O)c(Cl)c3)n2)CC1 632158638 CBNHUUKRTYBHEN-UHFFFAOYSA-N 264.712 3.071 0 50 CGAA C[C@H](NC(=O)c1nn(C)c2ccccc12)c1ccsc1 1586081903 JZYFZAKJQUOCSP-JTQLQIEISA-N 285.372 3.126 0 50 CGAA COC(=O)c1cncnc1/C=C/c1ccc(SC)cc1 170605411 HUVVWUWSIPPWTI-VMPITWQZSA-N 286.356 3.156 0 50 CGAA COC[C@H]1CN(C/C(C)=C/c2ccccc2)CC(C)(C)O1 554866836 FOHOHORSRMUPCA-IUYQLWOBSA-N 289.419 3.216 0 50 CGAA Cc1csc2ncnc(N3C[C@@H](C)O[C@H](C4CC4)C3)c12 413265759 LEZIMZYMZYHEHS-PWSUYJOCSA-N 289.404 3.003 0 50 CGAA CCO[C@@H](CNC(=O)Cc1ccsc1)c1ccccc1 194155872 QABTTYCQJYGQSP-HNNXBMFYSA-N 289.400 3.185 0 50 CGAA CC(C)=CCOC(=O)c1cccc(-c2nnc(C)o2)c1 195549688 URMZEYHDRSENHM-UHFFFAOYSA-N 272.304 3.168 0 50 CGAA Cc1conc1CNCc1ccc(Br)cc1 720406768 VBMFTYFQCGOWBW-UHFFFAOYSA-N 281.153 3.035 0 50 CGAA CCCc1cc(N[C@@H]2CCCN(CCC)C2)nc(C)n1 1506425956 STYFCZMDTGKDAB-OAHLLOKOSA-N 276.428 3.024 0 50 CGAA O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1 99014 QKHKQJWODBAIMN-UHFFFAOYSA-N 257.676 3.141 0 50 CGAA in-vitro Oc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1 13126565 ZFHIAAKRSNZISU-UHFFFAOYSA-N 283.356 3.362 0 50 CGAA CC1CCN(C[C@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 13154171 FJHWBIQXBLWHIE-IXDOHACOSA-N 297.483 3.311 0 50 CGAA Cc1cnc(NC(=O)[C@@H](C)Oc2ccccc2C)s1 13330265 STGAFSMHMAQGAH-LLVKDONJSA-N 276.361 3.166 0 50 CGAA CCC[C@@H](C(=O)c1ccc(OC)cc1)N1CCCC1 13682089 HWYVHRCKBXGZLV-HNNXBMFYSA-N 261.365 3.142 0 50 CGAA in-vitro CC(=C/C(=O)O)/C(=C/c1cccc2ccccc12)C(=O)O 16671342 OWYNNAZVVALGNK-QWOKKVFUSA-N 282.295 3.339 0 50 CGAA COc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)n2)cc1 18089997 CPFNIMCTTUZQGE-UHFFFAOYSA-N 278.311 3.113 0 50 CGAA FC1(F)CCCN(c2ccncc2Br)C1 169725510 VPDQTAHYDQDWTG-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CCCCn1nc(C2CCCC2)nc1-c1c(C)ncn1C 1857735913 VPWNLHYFTPQTAY-UHFFFAOYSA-N 287.411 3.445 0 50 CGAA Cc1cccc2c(C(=O)O)cc(-c3ccncc3)nc12 2521456 KLSIJLUVNKNDFJ-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA in-vitro OCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4119776 OKPDLCPGQCSFBZ-UHFFFAOYSA-N 268.291 3.171 0 50 CGAA in-vitro CCC[C@@](C)(NC(=O)c1c(C)cnn1C)c1ccccc1 1119919706 MWIIEAKJMJQSFD-QGZVFWFLSA-N 285.391 3.174 0 50 CGAA CCOC(=O)c1[nH]c2c(Br)csc2c1C 1857783856 AWKJLYWIRIAURN-UHFFFAOYSA-N 288.166 3.477 0 50 CGAA Cc1noc(C)c1CSc1nc2ccccc2[nH]1 617184 KNGAQWWDUXCKDP-UHFFFAOYSA-N 259.334 3.460 0 50 CGAA COc1cccc(CNC(=O)Nc2ccc(C)cc2)c1 4741263 IMCSWNJYUKCRFN-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA CCc1cc(NCc2sc(C)nc2C)nc(C)n1 272814410 DFKXWOWKYFGCMI-UHFFFAOYSA-N 262.382 3.033 0 50 CGAA CC1(C)Cc2ccccc2-c2nc3ccccc3c(=O)n21 52765 FQLWPRIXQKTKDA-UHFFFAOYSA-N 276.339 3.355 0 50 CGAA Cc1ccc2ccccc2c1CSc1nc(N)cc(=O)[nH]1 18203384 NDBITLCPDQXODL-UHFFFAOYSA-N 297.383 3.106 0 50 CGAA biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 88327 LNYSGUPQTHXQMJ-ZDUSSCGKSA-N 275.373 3.035 0 50 CGAA Cc1cccc(C)c1NC(=O)CN1CCCCCC1 214987 RJOUHGWLHPOQSA-UHFFFAOYSA-N 260.381 3.118 0 50 CGAA in-man O=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1 235563 IBDMYGUEQMQTEN-UHFFFAOYSA-N 276.119 3.187 0 50 CGAA O=C(Nc1ccc(Cl)cn1)c1ccccc1F 290676 REOUSSGUTFKMAI-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA CC(C)C1=NN(C(=O)c2ccccc2)[C@@](O)(C(C)(C)C)C1 432444 XNMQYTSPQXVURX-KRWDZBQOSA-N 288.391 3.279 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)cc1 444565 FJHJDDSYCZANDD-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 508304 UECGJVBSOUGXBB-UHFFFAOYSA-N 285.734 3.146 0 50 CGAA Cc1cccc(C)c1OCC(=O)N1CCc2ccccc21 587176 MHIXDQUEODUCCE-UHFFFAOYSA-N 281.355 3.272 0 50 CGAA CCC[C@H](C)NC(=O)c1ccc(SC)cc1OC 4524536 UAQJMTDNAFMCDJ-JTQLQIEISA-N 267.394 3.336 0 50 CGAA CCC(CC)NCCc1ccc(OC)c(OC)c1 4685718 KYDSRFWXCVWCBP-UHFFFAOYSA-N 251.370 3.025 0 50 CGAA CNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 4786607 SLLDCDPCZBBPGG-UHFFFAOYSA-N 251.713 3.328 0 50 CGAA CCOc1cccc(C(=O)Nc2c(C)cccc2C(=O)O)c1 4841456 NQOKCILULDXLCA-UHFFFAOYSA-N 299.326 3.344 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@@H]1OCCc2ccccc21 4867967 APVHWZXLMFXCJD-OAHLLOKOSA-N 271.291 3.078 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2cccc(F)c2)c1 6699953 HFIMXGHJAVOXOZ-LLVKDONJSA-N 273.307 3.325 0 50 CGAA CCCN1CCC(NC(=O)Nc2ccc(C)cc2C)CC1 6730093 GRBNIXUOCFJHRW-UHFFFAOYSA-N 289.423 3.299 0 50 CGAA Cn1ncc(Cl)c1C(=O)NC(C)(C)CC(C)(C)C 6730887 QXERJTHRPHNKCC-UHFFFAOYSA-N 271.792 3.018 0 50 CGAA CCc1nnc(CN2CCC[C@H]2c2ccc(F)cc2)o1 55506614 HYPLMUCWJYAAPL-ZDUSSCGKSA-N 275.327 3.108 0 50 CGAA C[C@H]1[C@@H]2CCCN2CCN1Cc1ccccc1Cl 22078164 IZHZCEUUWHTUJU-WFASDCNBSA-N 264.800 3.009 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1CC(c2ccc(F)cc2)=NO1 137794393 OVLZYCWYOGJPAK-INIZCTEOSA-N 298.317 3.266 0 50 CGAA CC[C@@H](c1ccccc1)[C@@H]1CCCN1CCC(=O)O 237029069 VYBNCKBPAHUUQJ-GJZGRUSLSA-N 261.365 3.119 0 50 CGAA CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 282203 BSTJKGVHQLTINE-KRWDZBQOSA-N 264.328 3.384 0 50 CGAA biogenic CC[C@@H]1CCCCN1C(=O)Cc1ccccc1OC 6698623 IEVDXVRGFSFYCE-CQSZACIVSA-N 261.365 3.029 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Cc2ccc(C)cc2C)cc1 72437864 SLOWQFBBXNPIKM-UHFFFAOYSA-N 296.370 3.443 0 50 CGAA O=C(c1cc[nH]c1)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 77375403 LYSYCFFCHJLFCF-AWEZNQCLSA-N 298.321 3.007 0 50 CGAA O=C(O)c1cc2cc(Br)c(Cl)cc2[nH]1 85221074 ITELQQXEWUFNLQ-UHFFFAOYSA-N 274.501 3.282 0 50 CGAA OC1CCC2(CC1)CCN(c1nc3ccccc3[nH]1)CC2 294924129 KBAHUUKROCISJY-UHFFFAOYSA-N 285.391 3.084 0 50 CGAA Cc1ncnc(-c2ccc([C@@H](C)N(C)C)cc2)c1C 97797431 XPXGJLQLSXSPRB-CYBMUJFWSA-N 255.365 3.383 0 50 CGAA Cc1cc(C(=O)N(C)[C@@H]2CCN(C)C2)c(-c2ccccc2)o1 97572211 QWQNMZBRJMDRTN-OAHLLOKOSA-N 298.386 3.031 0 50 CGAA COC(=O)c1cc(OC)cc(-c2cccc(C)c2)c1 97757168 LGUWAVRMHMLHOX-UHFFFAOYSA-N 256.301 3.457 0 50 CGAA CC[C@@H](CN[C@H]1CCn2ccnc21)Oc1ccccc1C 296862001 NOZRXFJMBHMYML-GJZGRUSLSA-N 285.391 3.084 0 50 CGAA CC(=O)[C@H]1COc2cc(-c3ccccc3)ccc2C1 675063657 JNLCRSCAVNBHND-MRXNPFEDSA-N 252.313 3.494 0 50 CGAA Cc1nc(CN2C[C@@H]3CCCC[C@]32c2ccccc2)no1 685939783 UEHFTISZSPQWIW-RDJZCZTQSA-N 283.375 3.279 0 50 CGAA CC(C)(C)OC(=O)Nc1cnc(Br)s1 66331984 DXTQRJCFSNCPMD-UHFFFAOYSA-N 279.159 3.253 0 50 CGAA in-vitro CC[C@H](C)[C@H]1NC(=O)N(c2cccc(C3(C)CC3)c2)C1=O 1875283119 GYDTVQPKAGVJGK-SMDDNHRTSA-N 286.375 3.209 0 50 CGAA c1ccc2nc(N3CCC4(CCCCO4)CC3)cnc2c1 882950365 IKEHYIWQJPLUEK-UHFFFAOYSA-N 283.375 3.169 0 50 CGAA CC1(C)C[C@H](n2ncc3cc(F)ccc3c2=O)C(C)(C)O1 899357066 AUKKRHVTXRTFGI-ZDUSSCGKSA-N 290.338 3.054 0 50 CGAA COc1cccc(CCNCc2cc(F)ccc2F)c1 19721101 OOALDKSGILWLGM-UHFFFAOYSA-N 277.314 3.306 0 50 CGAA C[C@H](NC1(CO)CC1)c1ccc(SC(F)F)cc1 170068521 JNZRGORRYQIERW-VIFPVBQESA-N 273.348 3.177 0 50 CGAA COC(=O)C(C)(C)c1ccc(NCc2cncs2)cc1 170593288 ZYFLBHNBGLVHAP-UHFFFAOYSA-N 290.388 3.206 0 50 CGAA COC1CCC(N(C)Cc2c(F)ccc(O)c2F)CC1 225421138 DLAKHQVKDYSLKI-UHFFFAOYSA-N 285.334 3.060 0 50 CGAA CCC1(NC(=O)Cc2cnccc2C(F)(F)F)CCC1 576409359 QQJCRNJUWCPXHP-UHFFFAOYSA-N 286.297 3.092 0 50 CGAA Cc1cc(F)ccc1CN1CC[C@H](N2CCCCC2)C1 215811530 YMUHZEFVPTZUJP-KRWDZBQOSA-N 276.399 3.194 0 50 CGAA Cc1ccccc1-c1ccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)cc1 1772701268 KFIQOLGSNPCWCJ-YZGWKJHDSA-N 293.410 3.475 0 50 CGAA C[C@]12C[C@@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2 1772814676 MZDPGUKVMIPYFV-RDTXWAMCSA-N 282.387 3.359 0 50 CGAA CCc1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1 5226776 XKMZVWNUQYERFS-LBPRGKRZSA-N 254.333 3.135 0 50 CGAA CCC[C@H](NC(=O)c1ccccc1)[C@H]1CCCCC1=O 5714390 VXHXAXDGGFSRJM-CABCVRRESA-N 273.376 3.344 0 50 CGAA CC[C@H](C)NC(=O)c1cccc(NC(=O)C(C)(C)C)c1 12138703 LKZORJCBMAJDDK-NSHDSACASA-N 276.380 3.200 0 50 CGAA CC(=O)c1nn(-c2ccccc2Cl)c(C)c1C(C)=O 12409568 WRLWMQQUBORAQY-UHFFFAOYSA-N 276.723 3.239 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCCC3)O2)[C@@H](C)C1 12436714 RJXDBTDFBZRPHG-IECFSIQFSA-N 293.451 3.452 0 50 CGAA COc1cccc(CCNCc2ccc(F)cc2)c1 19642855 FOWWCIZNDIHWSF-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA CCNCc1cccc(-c2cccc(CC(=O)O)c2)c1 1875250347 QKWHOBNQRBYVPC-UHFFFAOYSA-N 269.344 3.090 0 50 CGAA O=C(Nc1cccc(F)c1)c1cc2ccccc2oc1=O 194710 WBIXRKMWHQWRMJ-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA Cc1ccnc(Nc2cccc(OC[C@@H]3CCCO3)c2)n1 265598924 ZIUSFDFONOTYHQ-HNNXBMFYSA-N 285.347 3.086 0 50 CGAA Cc1ccc(-c2noc(CN3CCCCC3)n2)cc1 203389 FTLREQZYGDEJFX-UHFFFAOYSA-N 257.337 3.031 0 50 CGAA CO[C@H]1CC[C@H]1CC(=O)Nc1ccc(C2CC2)cc1 2325804805 RMPFGMPYHNKROM-ZFWWWQNUSA-N 259.349 3.318 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2)cc1F 28405 TWFRYFIYGCULAD-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CN(C)CCNc1ncnc2scc(-c3ccccc3)c12 66501 NYMHRAJDXAJFFX-UHFFFAOYSA-N 298.415 3.332 0 50 CGAA Cn1c(S)nnc1-c1ccc(Cl)cc1Cl 124599 KNPVHXREFIERGC-UHFFFAOYSA-N 260.149 3.078 0 50 CGAA Cn1nc(C(F)(F)F)c(CO)c1Sc1ccccc1 168996 XMTQBTQZSHALEW-UHFFFAOYSA-N 288.294 3.082 0 50 CGAA Cc1ccccc1NC(=O)CCN1CCCCCC1 256677 CTPREXNQGVNSHE-UHFFFAOYSA-N 260.381 3.200 0 50 CGAA Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1 256788 CNBFEFLOBYVRIK-UHFFFAOYSA-N 294.398 3.382 0 50 CGAA COc1ccc(CSCC(=O)NC2CCCCC2)cc1 282068 SZMKDGJQWCGKIH-UHFFFAOYSA-N 293.432 3.377 0 50 CGAA CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 320690 YPWHECVRDQMPJB-UHFFFAOYSA-N 251.289 3.188 0 50 CGAA CCC(CC)(CC)[C@@]1(O)c2ccccc2C(=O)N1C 399137 QARIHPWRDJAEGD-INIZCTEOSA-N 261.365 3.134 0 50 CGAA CC[C@H](C)N([C@@H](C)CC)S(=O)(=O)c1ccccc1 474822 SYAGEZVASZWDDV-STQMWFEESA-N 269.410 3.274 0 50 CGAA O=C1C[C@@H](c2cccs2)Cc2nc(NC3CC3)ncc21 1459829 KCBGVKKFKZHMEQ-VIFPVBQESA-N 285.372 3.025 0 50 CGAA O=C(Cc1ccc(Cl)cc1)NCc1cccs1 2773978 YDZHBVWRJFEJRG-UHFFFAOYSA-N 265.765 3.260 0 50 CGAA O=c1[nH]c(-c2ccccc2O)nc2sc3c(c12)CCCC3 4938584 HJSCHEMIHSSEJI-UHFFFAOYSA-N 298.367 3.236 0 50 CGAA COc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2 6742161 ICSPDWVYKDJDIQ-UHFFFAOYSA-N 286.287 3.068 0 50 CGAA C[C@H](C(=O)Nc1ccc(F)cc1)N1CCc2ccccc2C1 7378637 QALJIHKLHAPZQW-CYBMUJFWSA-N 298.361 3.211 0 50 CGAA CC[C@H](C)NCCOCCOc1cc(C)ccc1Cl 2825078 BRJMRSLWRMYLQG-ZDUSSCGKSA-N 285.815 3.432 0 50 CGAA CSc1cccc(CN(C)Cc2ccc(CO)o2)c1 65455821 IDMYIRKBFBDCDL-UHFFFAOYSA-N 277.389 3.126 0 50 CGAA COc1ccc(CN2CCCC2)cc1Oc1ccc(C)nn1 67726409 KYRSEHBDVQFFME-UHFFFAOYSA-N 299.374 3.182 0 50 CGAA O=C(Nc1cc(C2CC2)n[nH]1)[C@H]1C[C@@H]1c1ccccc1 150297752 LAXIFYBTVBLPOV-OLZOCXBDSA-N 267.332 3.029 0 50 CGAA C=CC(=O)Oc1ccc(C(=O)c2ccccc2)cc1 33506006 LTYBJDPMCPTGEE-UHFFFAOYSA-N 252.269 3.009 0 50 CGAA CC(C)C1=NO[C@H](c2nc(-c3ccc(F)cc3)no2)C1 32598090 XAZKIOLCCWYUIN-LBPRGKRZSA-N 275.283 3.349 0 50 CGAA C/C(=C\C(=O)N[C@@H]1CCN([C@H](C)c2ccccc2)C1)C1CC1 254712916 GVEDMVJSRFDRCT-MCIVFQDESA-N 298.430 3.294 0 50 CGAA CCO[C@@H]1C[C@@H](N(C)C(=O)c2cc[nH]c2)C12CCCCC2 153255906 XPIJQXIYBUKJMQ-HUUCEWRRSA-N 290.407 3.215 0 50 CGAA C1CCN(C2CC(N[C@@H]3CCC34CCCC4)C2)CC1 335427942 DHCYHSLRVQBJEH-UYSNPLJNSA-N 262.441 3.316 0 50 CGAA Cn1c([C@@H]2CCCO2)nc2cc(C(F)(F)F)ccc21 40410289 SHDJPUMTSHHQQP-NSHDSACASA-N 270.254 3.444 0 50 CGAA CCCO[C@H](C)CNC(=O)Nc1ccc(F)c(F)c1F 97547731 VYBOZNIQTHUKDP-MRVPVSSYSA-N 290.285 3.041 0 50 CGAA COC(=O)Nc1ccc2ncc(Br)cc2c1 98213244 RSWJTARMAIMZQX-UHFFFAOYSA-N 281.109 3.176 0 50 CGAA CCSCCNC(=O)Nc1ccccc1SC 95512064 HRZFUXZANCHEIE-UHFFFAOYSA-N 270.423 3.283 0 50 CGAA COc1ccccc1/C=C/CN1CCC(c2cc[nH]n2)CC1 92810854 YLFCSJFONPMMKA-GQCTYLIASA-N 297.402 3.311 0 50 CGAA C[C@H](CCc1ccco1)N[C@H](CO)c1ccc(F)cc1 271476129 MPOXFVOQCGDZGW-MLGOLLRUSA-N 277.339 3.063 0 50 CGAA COc1cc(N)c(Br)cc1C(F)(F)F 143050451 NUFDHHXRRSOFSF-UHFFFAOYSA-N 270.048 3.059 0 50 CGAA c1cncc([C@@H]2CCCN(c3cnc4ccccc4n3)C2)c1 585134998 SROCCDDPDNTFTK-OAHLLOKOSA-N 290.370 3.409 0 50 CGAA Cc1ccc(-c2noc(C(F)F)c2C(=O)O)s1 675057326 AWJJRGWHAZOOPN-UHFFFAOYSA-N 259.233 3.347 0 50 CGAA CC(=O)c1cccc(-c2ccc(C(=O)O)c(F)c2)c1 65350494 JDBDGEURLSWFJB-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro Fc1ccc(-n2ncc3c(Br)cncc32)cc1 66054612 MLBUKBRLBUVETP-UHFFFAOYSA-N 292.111 3.322 0 50 CGAA in-vitro CN(Cc1cc2ccccc2[nH]1)C(=O)C1[C@@H]2CCC[C@@H]12 685939615 JBRVJQXGTONWEI-ZIAGYGMSSA-N 268.360 3.172 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](N)c2ccccc21 950756040 DUXYXFLJKUCGQT-QWHCGFSZSA-N 262.353 3.046 0 50 CGAA C[C@@H](CCO)CN[C@@H]1CCCCC1=C(Cl)Cl 1875273797 JGLGMYWQAQXXSN-GXSJLCMTSA-N 266.212 3.226 0 50 CGAA CCn1c(C)cc2cc(NC(=O)c3cncnc3C)ccc21 952974876 CNMJOYWSEZZUPD-UHFFFAOYSA-N 294.358 3.320 0 50 CGAA CCCCc1ccc(CN[C@@H](C)c2n[nH]c(C)n2)cc1 952873410 WOCYYDGOMTVTBV-LBPRGKRZSA-N 272.396 3.307 0 50 CGAA Cc1cc(NC(=O)c2cc[nH]c2C)ccc1N1CCCC1=O 952967008 LPAJABLAHGRZFD-UHFFFAOYSA-N 297.358 3.011 0 50 CGAA CCc1ccc(CNCc2ccccc2-n2ccnc2)nc1 952981735 VWZJNDAXEAKYDT-UHFFFAOYSA-N 292.386 3.120 0 50 CGAA C=CC(=O)N(C1CC1)[C@H]1CCCOc2c(C)cccc21 888102140 FRPRMTGRRHXFIK-HNNXBMFYSA-N 271.360 3.386 0 50 CGAA O=C(Cc1ccc(Cl)cc1)N1[C@H]2CC[C@H]1CC1(C2)N=N1 1775998852 JKFVEZNUSWECGA-STQMWFEESA-N 289.766 3.198 0 50 CGAA C[C@@H]1C[C@H](CCNC(=O)Cc2ccccc2Cl)CCO1 273476665 FULXSKHDLJFPIW-CHWSQXEVSA-N 295.810 3.204 0 50 CGAA CC(C)CO[C@@H]1C[C@@H](OC(=O)c2cccn2C)C1(C)C 170634844 LAVMLTXXVSXTBS-ZIAGYGMSSA-N 279.380 3.022 0 50 CGAA CCC(=O)N(CC)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 408516608 IXPGMKXMYVXIPW-ZDUSSCGKSA-N 298.427 3.035 0 50 CGAA COC[C@H](C)C(=O)N1CCCCC[C@@H]1c1ccccc1 171455171 TVOAQKANOJNCJJ-GOEBONIOSA-N 275.392 3.413 0 50 CGAA O[C@H]1C[C@H](c2cccc(F)c2)N(Cc2cccs2)C1 282030050 ZCHZZMLZKOOCJN-DZGCQCFKSA-N 277.364 3.195 0 50 CGAA Oc1nc(CC2CCC2)nc2sc3c(c12)CCC3 671643447 PCFFTOAJHOSSTF-UHFFFAOYSA-N 260.362 3.228 0 50 CGAA Cn1nccc1CN(CCc1ccccc1)Cc1ccco1 1506422799 UUKLMZOGLAFUSM-UHFFFAOYSA-N 295.386 3.258 0 50 CGAA Cc1cc(N[C@H]2CCC[C@@H]2N(C)C)nc2ccccc12 1615696931 RCTFNGYMNZNHKZ-HOTGVXAUSA-N 269.392 3.438 0 50 CGAA c1cc(SCc2nnc(N3CCCCCC3)o2)ccn1 1772700558 DVNQPQBYLMKISW-UHFFFAOYSA-N 290.392 3.137 0 50 CGAA COc1cccc(CC[C@H]2CCCN(Cc3c[nH]cn3)C2)c1 12304264 JBIIMGYAWFAADR-MRXNPFEDSA-N 299.418 3.263 0 50 CGAA Cc1scc(C(=O)NCc2cccs2)c1C 13328584 UQZGRDSSKKTDDA-UHFFFAOYSA-N 251.376 3.356 0 50 CGAA O=C(Nc1ccc(F)cn1)N1CCC[C@H]1c1ccco1 122937634 LEJZAWPPPVRNNL-NSHDSACASA-N 275.283 3.183 0 50 CGAA CC(C)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1 97268 QYMLNJQZMCPKLI-UHFFFAOYSA-N 294.354 3.476 0 50 CGAA O=C(O)c1cccc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1 238206603 NLONAYASMFIDOS-MRXNPFEDSA-N 295.338 3.015 0 50 CGAA C[C@H]1c2c[nH]nc2CC[C@@H]1C(=O)OCC1CC2(CCC2)C1 923228223 TWXBJRFIIXRDRJ-YPMHNXCESA-N 288.391 3.199 0 50 CGAA Cn1cncc1CN[C@H]1CCSc2ccc(Cl)cc21 112343665 GNLDBTHXPVCZLE-ZDUSSCGKSA-N 293.823 3.400 0 50 CGAA O=C(c1ccc(-n2cccc2)cc1)N1CCCCCC1 32091579 PQAJPMXORKYWJG-UHFFFAOYSA-N 268.360 3.494 0 50 CGAA Cc1ccc(F)c(CN2CCC3(CCNCC3)C2)c1Cl 67817556 DDSVOMBKJPQESJ-UHFFFAOYSA-N 296.817 3.363 0 50 CGAA Cc1ncsc1CCNc1cnc2ccccc2n1 391162430 BWMOTQAFWFJDRZ-UHFFFAOYSA-N 270.361 3.049 0 50 CGAA C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2c1ccccc1 34425 GVAXPSUDSSRLSV-SFHVURJKSA-N 292.338 3.190 0 50 CGAA Cc1nc(Oc2ccc(F)cc2)c(C(N)=O)c(C)c1Cl 139573 SCRCYPGHMQSNQB-UHFFFAOYSA-N 294.713 3.382 0 50 CGAA N=C(O)[C@@H]1CC[C@H](NC2C3CC4CC(C3)CC2C4)C1 333240884 QAGUWHHQUZKREX-OWPONFKBSA-N 262.397 3.105 0 50 CGAA C[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccco1 47125 TXMYVSQBKCIBNY-LLVKDONJSA-N 268.316 3.122 0 50 CGAA biogenic N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 131414 FLPWBPSIEMPYOY-SNVBAGLBSA-N 265.154 3.267 0 50 CGAA investigational CNc1ccc(Cl)cc1[C@H](NC(N)=O)c1ccccc1 432032 JLSQVUJEHRETCW-CQSZACIVSA-N 289.766 3.139 0 50 CGAA S=C(Nc1ccc(Cl)cc1Cl)N1CCOCC1 455074 ZRIZBQTZCZJAAX-UHFFFAOYSA-N 291.203 3.022 0 50 CGAA O=C(Cc1cccs1)Nc1ccc(F)c(F)c1F 476462 PDLXFFLMGDLMMJ-UHFFFAOYSA-N 271.263 3.347 0 50 CGAA Cc1nc2nc(CCc3ccccc3)nn2c(C)c1Cl 1079279 WPJADYVSERYNSL-UHFFFAOYSA-N 286.766 3.180 0 50 CGAA O=C(NCc1ccccc1)c1c[nH]c2ccccc12 1394995 TXDLQVDBWSBJJX-UHFFFAOYSA-N 250.301 3.098 0 50 CGAA COC(=O)c1c(-c2ccc(C)cc2C)csc1N 2387682 HEMMMPKYTUJNSN-UHFFFAOYSA-N 261.346 3.401 0 50 CGAA COCCCCN1CC[C@@H](c2ccccc2)CCC1=O 2356143927 CRYJGEFRKAKMIL-INIZCTEOSA-N 275.392 3.209 0 50 CGAA COc1ccc(CNC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 2774325 OWBYXSUFHCSMAW-IRXDYDNUSA-N 281.355 3.115 0 50 CGAA CCCSc1nnc2c3cc(C)ccc3n(C)c2n1 2872407 QAJYMXDFCPRDBH-UHFFFAOYSA-N 272.377 3.327 0 50 CGAA C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12 3947415 VJILEYKNALCDDV-OIISXLGYSA-N 274.360 3.487 0 50 CGAA biogenic,in-vitro O=C(NCCSc1ccccc1)c1ccc(F)cc1 4702092 ISKVJUAWOBDFSQ-UHFFFAOYSA-N 275.348 3.348 0 50 CGAA COc1cc2c(c(OC)c1OC)C(SC)=NC(C)(C)C2 4828138 PHWOJLVHDGCCIP-UHFFFAOYSA-N 295.404 3.157 0 50 CGAA O=C(c1cc2cc(Br)ccc2o1)N1CCCC1 4838643 BEUHDMGZDANHCS-UHFFFAOYSA-N 294.148 3.431 0 50 CGAA Cc1cc2c(cc1NC(=O)C1(c3ccccc3)CC1)OCO2 8783098 QFPLXYMOSPGUDF-UHFFFAOYSA-N 295.338 3.394 0 50 CGAA Cc1noc(C)c1CCc1nc(-c2ccccc2)no1 9486186 RMQWZQYYFQAQEL-UHFFFAOYSA-N 269.304 3.127 0 50 CGAA CC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 22462809 AYEJEXPKNGEMPV-UHFFFAOYSA-N 293.326 3.286 0 50 CGAA O[C@@H](c1ccccc1)c1nncn1-c1ccc(Cl)cc1 67967779 RZMUFCDWRDQUEQ-AWEZNQCLSA-N 285.734 3.002 0 50 CGAA COc1ccc(CN2CCCC2)cc1Oc1cccnc1 67974499 ZCEGMJZUMNLIFF-UHFFFAOYSA-N 284.359 3.478 0 50 CGAA Nc1c(F)cc(F)c(Br)c1Br 67796621 VAGMLOVGIOVXMO-UHFFFAOYSA-N 286.901 3.072 0 50 CGAA COc1cc(CN(C)[C@H](C)c2cccnc2)ccc1F 65420359 NUVHKRMKGPLDAA-GFCCVEGCSA-N 274.339 3.422 0 50 CGAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)NCC(C)C 21721026 NGPLRIDSMLHVLU-LBPRGKRZSA-N 279.384 3.048 0 50 CGAA Cc1ccc(CC(=O)N2CCCC[C@@H]2c2ncc[nH]2)s1 120171221 DEZZONXKKOQIPG-CYBMUJFWSA-N 289.404 3.076 0 50 CGAA Cc1ccc([C@H](C)NS(=O)(=O)c2ccccc2)cc1 371856 RTAFXPCZSQDRRQ-ZDUSSCGKSA-N 275.373 3.035 0 50 CGAA Cc1ccc(Nc2nnc(CCn3cc(C)cn3)s2)cc1 2755182 RDKLYHZJXWOVIL-UHFFFAOYSA-N 299.403 3.338 0 50 CGAA CCc1cc(CCCN(C)C2CCCCC2)on1 253429863 OQDSWBYKSNXAHV-UHFFFAOYSA-N 250.386 3.434 0 50 CGAA Cc1ccc(C)c(-n2ncc(NCc3noc(C)n3)c2C)c1 285144156 LJGYMHHOBBVWBD-UHFFFAOYSA-N 297.362 3.101 0 50 CGAA O=C(NC[C@@H]1C[C@H]1C1CCCCC1)N[C@@H]1CCCOCC1 333518511 NKUZBCGXRPHBLD-XHSDSOJGSA-N 294.439 3.071 0 50 CGAA CC(C)[C@H]1CCO[C@H]1C(=O)N1Cc2ccccc2C2(CC2)C1 377324248 OXEMETGBUDNISF-NVXWUHKLSA-N 299.414 3.122 0 50 CGAA Cc1cc(Br)c(F)cc1NCc1cc[nH]n1 160200810 IQHAIUSCAZIPON-UHFFFAOYSA-N 284.132 3.232 0 50 CGAA CN(C)c1ccc(NC(=O)c2ccccc2F)cc1F 48513980 WFAZGWYKZCZOFK-UHFFFAOYSA-N 276.286 3.283 0 50 CGAA CC(C)CN(C(=O)c1c[nH]c(C(F)(F)F)c1)C1CC1 292907285 FSEROSFTBFIREG-UHFFFAOYSA-N 274.286 3.294 0 50 CGAA COC(=O)c1ccc(-c2ccc(OC)cc2OC)cc1F 97757172 XLFJZGVGWJOARX-UHFFFAOYSA-N 290.290 3.297 0 50 CGAA Fc1c(Br)ccc2nc(Cl)ncc12 95707940 XCNARNYXKIGAJU-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA CSc1ncccc1-c1nc(C)nn1C(C)(C)C 95500489 NOQMWUSQNNBJQW-UHFFFAOYSA-N 262.382 3.125 0 50 CGAA c1ccc2c(c1)CCN2CCCNc1nnc(C2CCC2)o1 95367555 FNHLOMBXIRDNHX-UHFFFAOYSA-N 298.390 3.202 0 50 CGAA CO[C@@H](C)c1ccc(-c2cnc3cccnn23)cc1 96137990 DQMPWHLWTVMHFI-NSHDSACASA-N 253.305 3.104 0 50 CGAA CC(C)[C@H]1CCc2ccccc2[C@@H]1NCc1ncc[nH]1 185082444 AXWWYMRDKMIHOK-RHSMWYFYSA-N 269.392 3.459 0 50 CGAA C[C@H](CN)Oc1cccc(CN(C)Cc2cccs2)c1 299768951 HDFIDNWXALRBGT-CYBMUJFWSA-N 290.432 3.106 0 50 CGAA COc1cccc(CNc2cncc(SC)c2)c1OC 585139126 BBZPEQBLBPSYBD-UHFFFAOYSA-N 290.388 3.433 0 50 CGAA O=C(Nc1ccnn1C1CCCC1)c1ccc(Cl)cn1 735992962 IOURAFGWKFOMAS-UHFFFAOYSA-N 290.754 3.299 0 50 CGAA Cc1ccc2oc(C(=O)N3CCc4ccc(F)cc43)cc2n1 171555551 FSCHCQASWBRNLX-UHFFFAOYSA-N 296.301 3.478 0 50 CGAA CCc1ccc2occ(C(=O)N[C@H](C)c3cc[nH]n3)c2c1 408517809 VIDOWXHYOJUTFU-SNVBAGLBSA-N 283.331 3.209 0 50 CGAA COCCC1CCN(Cc2cccc3ncccc23)CC1 639346019 NYDSMCISQJCHTF-UHFFFAOYSA-N 284.403 3.483 0 50 CGAA Cc1c(F)cccc1-c1ccc(CN2CCOCC2)o1 225493435 PRRDUAHKJQHFLR-UHFFFAOYSA-N 275.323 3.226 0 50 CGAA CCOc1ccc(/C=C/C(=O)N2CCCCC2)cc1OC 119823 LUBVZVYBKNWOHC-CSKARUKUSA-N 289.375 3.120 0 50 CGAA Cc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1 433968 GWCQNZCFPCTZPF-DHZHZOJOSA-N 269.319 3.464 0 50 CGAA CC[C@@]12C[C@@H]1CN(Cc1cc3c(cc1Cl)OCO3)C2 1772805538 OENGNTMKLSWDPU-ABAIWWIYSA-N 279.767 3.301 0 50 CGAA CCCCNC(=O)C1CCN(Cc2cccc(C)c2)CC1 16606218 DVGYPNKPWODRAD-UHFFFAOYSA-N 288.435 3.123 0 50 CGAA O=C(c1cc(F)c(Br)cc1F)C(F)(F)F 160803787 OUZJGWIUAVFDEL-UHFFFAOYSA-N 288.997 3.472 0 50 CGAA CC1(C)OB(c2cc3c(cc2Cl)CCC3)OC1(C)C 201531724 DHTILCHQTSRHIL-UHFFFAOYSA-N 278.588 3.128 0 50 CGAA Oc1ncccc1-n1ccnc1-c1cccc2cnccc12 1857694681 UKHLSMRNPJHONZ-UHFFFAOYSA-N 288.310 3.188 0 50 CGAA CS[C@@H]1CC[C@@H](N(C)Cc2ccc(Cl)nc2)C1 110641682 ZKWKUCCKOHWCBC-VXGBXAGGSA-N 270.829 3.451 0 50 CGAA Cc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O 2332917075 BKOZIUZIRHCCIV-UHFFFAOYSA-N 273.132 3.126 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@@H]1CCC[C@@H](O)C1 132648477 XJNUNNUBYZJFOW-VXGBXAGGSA-N 296.798 3.321 0 50 CGAA COc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1C(C)C 245339209 RFANOEPKXIMCMJ-XHSDSOJGSA-N 287.403 3.446 0 50 CGAA O=C(c1ccccc1)C1(c2ccccc2)OCCCO1 226126 FHCBPRVMBDQDDI-UHFFFAOYSA-N 268.312 3.159 0 50 CGAA O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1 298286 CUAQDYHIJBQWJV-UHFFFAOYSA-N 281.340 3.457 0 50 CGAA COc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C 314066 VPDSGUDJGGDJMS-UHFFFAOYSA-N 273.361 3.201 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2cccnc2)c(C)c1 364859 DQXNTALFBZPDJC-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA S=C(Cc1ccc2ccccc2c1)N1CCOCC1 393948 WZNVFYJKLFXPFP-UHFFFAOYSA-N 271.385 3.042 0 50 CGAA CCOc1ccccc1NC(=O)c1ccccc1C(=O)O 399091 NZHPZHJWPGUWFI-UHFFFAOYSA-N 285.299 3.036 0 50 CGAA COc1ccccc1/C=C/C(=O)Nc1ccccc1F 1161901 XATXYKKSTQIJQX-ZHACJKMWSA-N 271.291 3.486 0 50 CGAA CC(C)(C)C(=O)Nc1ccccc1Br 1613160 KVXJJCVTWLZHOX-UHFFFAOYSA-N 256.143 3.434 0 50 CGAA CCCc1n[nH]c(SCc2ccc(OCC)cc2)n1 6493339 XQOIUSZTYROMSQ-UHFFFAOYSA-N 277.393 3.448 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2ncc(C)s2)cc1 8908557 YMRJNDXNJGRCNR-UHFFFAOYSA-N 289.360 3.052 0 50 CGAA Cc1cc(NC(=O)c2cc3ccccc3s2)no1 9690876 QNEUMOABCPFLGP-UHFFFAOYSA-N 258.302 3.450 0 50 CGAA Cc1c(Br)ccc(Br)c1N 67796612 TUIWWVLPLBWACJ-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA COc1ccc(Nc2nccc(-c3ccncc3)n2)cc1 26654402 QEXZVIGYLQCZGQ-UHFFFAOYSA-N 278.315 3.291 0 50 CGAA C[C@H]1CN(CCOc2cccc3ccccc23)C[C@H](C)O1 20117847 VQSJNLVWGRESGA-GJZGRUSLSA-N 285.387 3.328 0 50 CGAA Cc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)nc1 328629800 PEOKGLWYESCGFL-SJLPKXTDSA-N 282.387 3.257 0 50 CGAA CCOC(=O)N[C@@H](c1ccccc1)[C@@H]1CCCCC1=O 264212 CFECQZGWBFNSPO-HIFRSBDPSA-N 275.348 3.233 0 50 CGAA CC(C)CCc1nc(CN2CCCc3n[nH]cc32)cs1 253424710 JVWDMUQJZVBILQ-UHFFFAOYSA-N 290.436 3.408 0 50 CGAA c1cc(CN2CCN3CCC[C@@H]3C2)cc(-c2ccco2)c1 215901046 UNVQPQWQKNAGIY-QGZVFWFLSA-N 282.387 3.227 0 50 CGAA Cc1cnc([C@@H](C)Nc2ccc3c(c2)CCCC(=O)N3)o1 334156633 ZALZPUDLLBPXPO-LLVKDONJSA-N 285.347 3.431 0 50 CGAA O=C(c1cscn1)N1CC(Cc2ccccc2Cl)C1 335717040 JBKNGEYOJKDPLN-UHFFFAOYSA-N 292.791 3.111 0 50 CGAA NC(=O)[C@H](c1ccccc1)N1CCC[C@H]1c1cccs1 241368008 MJHRTJGRYGQTPL-ZFWWWQNUSA-N 286.400 3.112 0 50 CGAA Cc1ccc(F)cc1CN1CC[C@@]2(CCCO2)CCC1=O 72127204 QLACLGUHHZKRBK-QGZVFWFLSA-N 291.366 3.196 0 50 CGAA Cc1nnc(N2C[C@@H](c3ccccc3)C(C)(C)C2)s1 135574256 VPTUQVRHMQWYNM-ZDUSSCGKSA-N 273.405 3.477 0 50 CGAA Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc[nH]c3)C2)cc1 77518491 CWYMMWXZMNYANE-HNNXBMFYSA-N 298.386 3.254 0 50 CGAA CSCCC(=O)NC[C@]1(c2ccccc2)CC1(C)C 220319131 SMNNFZLAVHSAEV-INIZCTEOSA-N 277.433 3.224 0 50 CGAA CCc1nc(NC[C@H]2CCCO2)c2cc(CC)sc2n1 41090106 SNFHUHBBFSWSPC-SNVBAGLBSA-N 291.420 3.407 0 50 CGAA CN(CCSc1ccccc1)C(=O)C[C@@H]1CCCOC1 426658276 HHXAWGZDELKXCH-AWEZNQCLSA-N 293.432 3.054 0 50 CGAA Cn1cc(NC(=O)N2CC3(CCC3)[C@H]2c2ccccc2)cn1 292576224 HUKPGKGFSSAKIL-OAHLLOKOSA-N 296.374 3.179 0 50 CGAA CCOC(=O)c1cc(O)c2cc(C(F)(F)F)ccc2n1 148892542 AMQBODLLZCGYAO-UHFFFAOYSA-N 285.221 3.136 0 50 CGAA Cc1cc(CN(C)Cc2coc(C(C)C)n2)ccn1 97655359 VDRKCYBRHIXLCF-UHFFFAOYSA-N 259.353 3.133 0 50 CGAA Cc1nnc(-c2cccc(-c3ccc(CN)nc3)c2)s1 96149827 YDQZUDLDMSCJGG-UHFFFAOYSA-N 282.372 3.034 0 50 CGAA COc1cccc2c1OC[C@H](Cc1ccc(F)cn1)C2 95386666 VRAPADGILCZZRU-NSHDSACASA-N 273.307 3.023 0 50 CGAA Cc1csc(CCNc2ncnc3cc(F)ccc23)n1 95355241 BWYOQVLMOCAEDN-UHFFFAOYSA-N 288.351 3.188 0 50 CGAA CCc1nnc(CN2CCC[C@](C)(c3ccccc3)C2)o1 91444716 PSFVSJZZFJURCC-KRWDZBQOSA-N 285.391 3.186 0 50 CGAA CN(CCCCCF)CCc1nc2ccccc2[nH]1 244811621 SHYBSSPLQLPXSM-UHFFFAOYSA-N 263.360 3.177 0 50 CGAA COC(=O)c1cc2c(Br)c(N)ccc2s1 259421193 LGYYXHJRIJUKIR-UHFFFAOYSA-N 286.150 3.033 0 50 CGAA CC[C@H](CN[C@H]1CCn2ccnc21)Oc1ccccc1C 296861996 NOZRXFJMBHMYML-CABCVRRESA-N 285.391 3.084 0 50 CGAA CC(C)N(CC(F)(F)F)C(=O)Nc1ccc(F)nc1 299802308 KJKDNGRBDFVMFA-UHFFFAOYSA-N 279.237 3.025 0 50 CGAA O=C(Nc1nnc(CC2CCCC2)o1)C1CCCCC1 1875349988 VZNLCVPMNJDNIK-UHFFFAOYSA-N 277.368 3.321 0 50 CGAA Cc1cccc(NC(=O)[C@H](CC(C)C)n2cccc2)n1 952961753 MNKZUSHEFDTYGE-AWEZNQCLSA-N 271.364 3.417 0 50 CGAA CN1CC[C@](C)(CNCc2ccc(-c3cccnc3)cc2)C1 952983718 QKSHVURROZPGAP-LJQANCHMSA-N 295.430 3.180 0 50 CGAA Cc1ccc(F)cc1COc1ccc(N(C)C(N)=O)cc1 170603002 HIJPBIMLFCTALJ-UHFFFAOYSA-N 288.322 3.228 0 50 CGAA Cc1ccc(CN2CCN(c3ccccc3F)CC2)o1 23281702 VRPFWBBTPKCKLN-UHFFFAOYSA-N 274.339 3.049 0 50 CGAA Cc1ccc(N[C@H](C)[C@H]2CCOC2)cc1OCC(F)F 195096314 JUHQISIZYYVWIP-NEPJUHHUSA-N 285.334 3.476 0 50 CGAA C[C@]1(C2CC2)CN(c2ncc(C(F)(F)F)s2)CCO1 664177919 KJSRXUYNVFNPOB-LLVKDONJSA-N 292.326 3.167 0 50 CGAA CCc1noc(NC(=O)c2ccccc2OC(F)F)c1C 1529089807 BHYXZWTZRDFVEV-UHFFFAOYSA-N 296.273 3.399 0 50 CGAA CN(C(=O)c1ccc(Cl)s1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529120543 ANAVWXUPDKGTSE-DTIDVZRVSA-N 299.823 3.023 0 50 CGAA CCc1cnc(-c2cc3ccccc3nc2OC)nc1 1875248024 UYJHHROIYLAUGA-UHFFFAOYSA-N 265.316 3.263 0 50 CGAA CN1CCCC[C@H]1Cn1ccnc1-c1cccs1 1875248789 OVICNAQGTILFJY-LBPRGKRZSA-N 261.394 3.096 0 50 CGAA C[C@]12C[C@@H]1CN(C1CCN(c3ccccc3F)CC1)C2 1772812334 FYOJCYXXXFOAEV-CXAGYDPISA-N 274.383 3.136 0 50 CGAA O=C(COc1cccc(Cl)c1)N1CCCCCC1 5568753 HKESDWPETCWZBR-UHFFFAOYSA-N 267.756 3.121 0 50 CGAA CC(C)Cc1nnc2sc(-c3ccc(F)cc3)nn12 11278527 MWGYYAGSMUNMLV-UHFFFAOYSA-N 276.340 3.190 0 50 CGAA COc1ccc(CCc2ccccc2C(=O)O)cc1 14628716 DQUQPOIETBSISQ-UHFFFAOYSA-N 256.301 3.179 0 50 CGAA in-vitro Cc1cccc(CS(=O)(=O)NC2CCCCCC2)c1 16578927 IHESHIPHVPYADP-UHFFFAOYSA-N 281.421 3.137 0 50 CGAA C[C@@H]1C[C@H](CNC(=O)C[C@@H](C)c2ccc(F)cc2)[C@@H](C)O1 408520950 CMJIOXDEZBWZAC-RGCMKSIDSA-N 293.382 3.249 0 50 CGAA C[C@@H](N[C@H](CO)c1ccsc1)c1ccc(C(F)F)nc1 657975924 IEFYDTNHQLWASG-NOZJJQNGSA-N 298.358 3.465 0 50 CGAA CC(C)c1nn(C)cc1C(=O)NCC1(C2CCC2)CCC1 457159236 LGBMLMFTKKTEIF-UHFFFAOYSA-N 289.423 3.244 0 50 CGAA NCC[C@@H]1CCN(c2nc(-c3ccc(F)cc3)cs2)C1 900380018 CGTKHRDSEJNOHA-LLVKDONJSA-N 291.395 3.124 0 50 CGAA COc1ccc(CNc2cnc3[nH]ncc3c2)cc1Cl 1658094562 YAUORPXPWGHWJQ-UHFFFAOYSA-N 288.738 3.232 0 50 CGAA Cc1occc1CNCC[C@H]1OCCc2ccccc21 922957653 DWETYKQXIQTSAU-QGZVFWFLSA-N 271.360 3.382 0 50 CGAA Cc1cc(C(F)F)oc1C(=O)N[C@H](C)c1ccc[nH]1 860466261 RBPUTTYAYPFYDB-MRVPVSSYSA-N 268.263 3.345 0 50 CGAA CCCc1ncc(CNCc2ccc(F)c(F)c2)o1 449614823 WZRGKUYLHQWPGU-UHFFFAOYSA-N 266.291 3.195 0 50 CGAA CC(C)CC[C@H](NCc1cccc(CO)c1)C1CC1 381726929 LADOLPZFBQOJGX-KRWDZBQOSA-N 261.409 3.483 0 50 CGAA Fc1cc(Cl)cc2c(CCNc3cnccn3)c[nH]c12 2325840288 WUIWKIJNUAOKSL-UHFFFAOYSA-N 290.729 3.405 0 50 CGAA Cc1ccc2ccc(Oc3cncc4ncnn34)cc2c1 2325854468 FTNNEKZJWXDHME-UHFFFAOYSA-N 276.299 3.378 0 50 CGAA O=C(Nc1nnc(-c2ccccc2)s1)c1ccco1 181153 XAUJZFYJQZRNDA-UHFFFAOYSA-N 271.301 3.050 0 50 CGAA CSc1nnc(NC(=O)[C@@H]2C[C@@H]2c2cccs2)s1 1857798702 ZMFYTOSAVWNEHE-NKWVEPMBSA-N 297.430 3.064 0 50 CGAA O=C(O)[C@@H](NCc1ccc(Cl)cc1)c1ccccc1 390848 XDAZZJZQPKVWHH-AWEZNQCLSA-N 275.735 3.256 0 50 CGAA COc1cc2c(c(OC)c1)[C@H]1CCCC[C@H]1C(=O)C2 396979 YUQUDMLLQQVQRX-OLZOCXBDSA-N 260.333 3.103 0 50 CGAA O=C(Nc1cccc(F)c1)n1cnc2ccccc21 399191 QTMVJRRURHZVKN-UHFFFAOYSA-N 255.252 3.256 0 50 CGAA COc1ccc(C(=O)NC(C(C)C)C(C)C)cc1OC 452379 JOPQCCRNCIRDQI-UHFFFAOYSA-N 279.380 3.114 0 50 CGAA Cc1cccc(OCC(=O)N2CCc3ccccc3C2)c1C 460729 YQPAHHBTEWMLGH-UHFFFAOYSA-N 295.382 3.267 0 50 CGAA CSc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 2492275 CSMBYMKTMBPUDV-AWEZNQCLSA-N 297.383 3.071 0 50 CGAA Cc1c(C(=O)N2[C@H]3CCC[C@@H]2C[C@H](O)C3)oc2ccccc12 2356155744 LMRVRCLQCUDABV-WDNDVIMCSA-N 299.370 3.259 0 50 CGAA C/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1 2845289 ISTNJRODFRHLQG-ZZXKWVIFSA-N 287.363 3.179 0 50 CGAA COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1 6490374 YRWZTWPVNJVHNP-UHFFFAOYSA-N 255.317 3.064 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1 6929154 JVXXEVMITMKIIE-JTQLQIEISA-N 277.270 3.371 0 50 CGAA Fc1ccc(NC(=S)NCc2cccs2)cc1 8683731 DSKYZNPULHCTAN-UHFFFAOYSA-N 266.366 3.374 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101981096 ODUAOPXDJZBPJI-SDADXPQNSA-N 273.376 3.149 0 50 CGAA COc1ccc([C@@H]2OC[C@@]3(CO)CC=C(C)[C@H]2C3)cc1 103550192 HEMNASNJLGAVFA-IKGGRYGDSA-N 274.360 3.102 0 50 CGAA CCOCc1nc(-c2ccccc2)nn1-c1ccncc1C 63884346 GVXCODGZQVIRMJ-UHFFFAOYSA-N 294.358 3.174 0 50 CGAA Cn1cncc1CN1CCC(CCc2ccccc2)CC1 176996094 XZJYTYQDSNPAML-UHFFFAOYSA-N 283.419 3.265 0 50 CGAA Cc1cc2ccccc2nc1N(C)C[C@@H]1CCCOC1 151491817 PMRNTKLSQKZKBC-AWEZNQCLSA-N 270.376 3.406 0 50 CGAA CCOC(=O)N[C@@H](c1ccccc1F)[C@@H]1CCCCC1=O 5952855 KZWHBVLJQYVMME-DOMZBBRYSA-N 293.338 3.372 0 50 CGAA C[C@@H](c1ccccc1)c1nccn1CCc1c[nH]cn1 71759120 CYBFQSJMBTXNBL-ZDUSSCGKSA-N 266.348 3.001 0 50 CGAA CCc1nc(CN[C@H](Cc2ccccn2)C2CC2)cs1 156484453 NUUANESEHSTWQR-OAHLLOKOSA-N 287.432 3.211 0 50 CGAA C[C@H](NC(=O)[C@H]1CC[C@H]1C(=O)O)c1ccc2ccccc2c1 261961784 AQHAZQYMZYVYTR-KNXALSJPSA-N 297.354 3.128 0 50 CGAA O=C([C@H]1CC[C@@H](C(F)(F)F)C1)N1CCC2(CCC2)C1 334371253 PRQWLUOERFDMBA-WDEREUQCSA-N 275.314 3.368 0 50 CGAA O=C(O)CCN1CCC[C@H](CCc2c(F)cccc2F)C1 72156281 GPUCROFJZGKPDN-GFCCVEGCSA-N 297.345 3.084 0 50 CGAA C[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cn1 243560131 OLMJBWGJUJOSJB-SECBINFHSA-N 253.733 3.141 0 50 CGAA Cc1nc(CNc2ccccc2C(=O)N2CCCC2)oc1C 176870411 BARHLPWVRMLVJU-UHFFFAOYSA-N 299.374 3.140 0 50 CGAA CCc1ccc(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 225267100 VDNCJUHRZPOXCR-HRCADAONSA-N 257.377 3.096 0 50 CGAA C[C@H]1[C@@H]2[C@H]3OC[C@]1(CO)[C@H](C)C[C@]2(C)Oc1ccccc13 229971728 QGYCBFBDEJEBLL-OQPOXNFUSA-N 288.387 3.180 0 50 CGAA biogenic c1ccc2c(c1)N[C@H]1[C@@H]3[C@H]4CCCC[C@H]4CN3CC[C@H]21 229744235 LKHAUIVLOLWBIF-AXRYGOTBSA-N 268.404 3.459 0 50 CGAA biogenic COc1ccc(-c2cccc(SC)n2)c(OC)c1 426442514 JXTWEMFXCWJLLV-UHFFFAOYSA-N 261.346 3.488 0 50 CGAA Cc1cc(Cl)cc(-c2nc([C@@H]3CCOC3)no2)c1 97681953 QQDRDGFWBPOWPS-SECBINFHSA-N 264.712 3.202 0 50 CGAA Clc1ccc(CCc2nc([C@@H]3CCOC3)no2)cc1 96149238 DPMWVJLVYHNTQZ-LLVKDONJSA-N 278.739 3.012 0 50 CGAA Cc1ccnc(NC(=S)N2[C@H](C)CCC[C@H]2C)c1 243773318 QEPGONNQBQDXQQ-VXGBXAGGSA-N 263.410 3.350 0 50 CGAA O=Cc1c(Br)ccc(F)c1Br 263625348 ZBDNDPOLNNEVQJ-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA CCSC[C@H](C)NCc1nc2cc(OC)ccc2o1 534580326 RURNTTHQQLXOPN-JTQLQIEISA-N 280.393 3.068 0 50 CGAA CNS(=O)(=O)c1cc([C@@H]2C[C@H]2C(C)(C)C)ccc1C 1875304532 MYPSPPURUKPIBF-QWHCGFSZSA-N 281.421 3.053 0 50 CGAA COc1ccc(OC)c(-c2cc(N3CCCCC3)ncn2)c1 952985180 QDWDZNSNDLCLLY-UHFFFAOYSA-N 299.374 3.151 0 50 CGAA O=C(O)CCNC[C@@H](Cc1ccccc1)c1ccccc1 1776004618 VGIAZYCQZHSKOW-QGZVFWFLSA-N 283.371 3.077 0 50 CGAA C[C@@H](NC(=O)c1nn(C)c2ccccc12)c1ccsc1 1586081904 JZYFZAKJQUOCSP-SNVBAGLBSA-N 285.372 3.126 0 50 CGAA Cc1cc(N2CC[C@H](Oc3cccc(F)c3)C2)ccn1 302459134 OPQCNCNADGZURT-INIZCTEOSA-N 272.323 3.187 0 50 CGAA CC1(C)CN(Cc2ccc(C(=O)O)o2)CCc2ccccc21 656757920 CUBWARBHMCFBIG-UHFFFAOYSA-N 299.370 3.314 0 50 CGAA CCCCn1nc(C)cc1NC(=O)c1ccnn1C(C)C 1529112900 VFPDHOMIWFWHFM-UHFFFAOYSA-N 289.383 3.021 0 50 CGAA O=C(/C=C/c1ccc2c(c1)OCO2)OCc1ccccc1 3104026 MUTSIDCQOXOZHH-VQHVLOKHSA-N 282.295 3.172 0 50 CGAA CCCO[C@H]1CCCN(Cc2nc(C)c(C)s2)C1 1529158978 LTDPKHJSVAPETM-ZDUSSCGKSA-N 268.426 3.151 0 50 CGAA Cc1nc2ccc(-n3ccnc3-c3nccs3)cc2[nH]1 1772806769 DPGFSJMTPMDFKK-UHFFFAOYSA-N 281.344 3.181 0 50 CGAA COc1ccc(C[C@H]2NCCC3=C2CCCC3)cc1 5018811 NPEVCJZMQGZNET-QGZVFWFLSA-N 257.377 3.470 0 50 CGAA Cc1ccc2nc([C@@H]3CC(=O)N(c4ccccc4)C3)[nH]c2c1 5818434 ZIHGSSPHJYKXIA-CYBMUJFWSA-N 291.354 3.392 0 50 CGAA CCOc1ccccc1C(=O)NCCc1ccccc1OC 13327967 DNECAXWBMKMGKP-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA COc1cccc2cc(C(=O)N3CCC[C@@H](C)C3)oc12 13668847 BJAJAOQEWIRKAO-LLVKDONJSA-N 273.332 3.314 0 50 CGAA O=C(O)c1cccc(NCCC(=O)c2ccccc2)c1 15686352 VGVQIKIIIQQEJU-UHFFFAOYSA-N 269.300 3.070 0 50 CGAA Clc1cccc([C@@H]2CCN(c3ncc4cn[nH]c4n3)C2)c1 1857674445 IRLPJQBSXPBMQR-LLVKDONJSA-N 299.765 3.000 0 50 CGAA CC(C)[C@H](O)[C@H](N[C@H]1COC2(CCC2)C1)c1ccccc1 658288538 VLYYESWPIWCQRQ-ZACQAIPSSA-N 289.419 3.046 0 50 CGAA Cc1ccc(Cl)c(NC(=O)NCC(F)(F)F)c1 232243802 OAYNLJMYTWOXPW-UHFFFAOYSA-N 266.650 3.332 0 50 CGAA c1csc([C@@H]2CCCCN2Cc2cscn2)n1 195364300 JSTIVJMEZDJZEN-NSHDSACASA-N 265.407 3.327 0 50 CGAA Cc1cc(C2CN(C[C@@H]3C[C@H]3c3ccccc3)C2)no1 2325788997 ZMTKNIRPKFGNDK-HOCLYGCPSA-N 268.360 3.186 0 50 CGAA Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 157911 AOAVZPXKNQAALI-UHFFFAOYSA-N 258.161 3.307 0 50 CGAA COc1ccc(OCC(=O)NC2CCCCCCC2)cc1 260893 JPQREBBBAVCGCK-UHFFFAOYSA-N 291.391 3.303 0 50 CGAA COc1ccccc1OCC(=O)c1ccc(C)cc1 474647 KLPLWVHPNFSLQM-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA O=C(Nc1cc(Cl)ccc1O)c1cc(C2CC2)on1 2465697 MKPGWDCXSGATSQ-UHFFFAOYSA-N 278.695 3.163 0 50 CGAA Brc1cccc(CNCc2ccco2)c1 2554109 BTSNGVSQMHYXQZ-UHFFFAOYSA-N 266.138 3.332 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F 2772514 CRWSXDNNQRYHQO-ZCFIWIBFSA-N 293.235 3.397 0 50 CGAA O=C(c1ccco1)N(c1ccccn1)c1ccccn1 3041987 DHIMODLQCKKDCY-UHFFFAOYSA-N 265.272 3.048 0 50 CGAA CC(C)Cc1cc(C(=O)N[C@@H](C)c2ccccc2)no1 3909057 WMXYLASOOCWSQO-LBPRGKRZSA-N 272.348 3.364 0 50 CGAA O=C(NCCC1=CCCCC1)c1ccc2c(c1)OCCO2 4802063 XDPGMLACZXLVMC-UHFFFAOYSA-N 287.359 3.078 0 50 CGAA O=C(NC(=S)Nc1ccccc1Cl)c1ccco1 4832820 AWEFIAYVGFZNOT-UHFFFAOYSA-N 280.736 3.060 0 50 CGAA CN(C)CCCOC(=O)C(c1ccccc1)c1ccccc1 4865642 MYRJTUDBHGVXEA-UHFFFAOYSA-N 297.398 3.313 0 50 CGAA Cc1cc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)no1 6826201 XQVYDCNYTHFIOZ-SECBINFHSA-N 274.295 3.104 0 50 CGAA CC(C)(C)OC(=O)N1CCC(Oc2cccc(N)c2)CC1 107833763 DBUWGUMWHBEZCV-UHFFFAOYSA-N 292.379 3.047 0 50 CGAA Cc1ccccc1CN1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100609929 DPCQQPCWHPGDFM-CMKODMSKSA-N 296.458 3.325 0 50 CGAA O=C(O)CCC(=O)c1cccc(-c2ccccc2)c1 144486757 YXGREJTVXXJYML-UHFFFAOYSA-N 254.285 3.401 0 50 CGAA CN1CCO[C@@H](c2ccccc2)c2ccccc2C1 120181 RGPDEAGGEXEMMM-KRWDZBQOSA-N 253.345 3.238 0 50 CGAA biogenic,world Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl 4085424 GWGAGRASMJECQT-UHFFFAOYSA-N 297.141 3.153 0 50 CGAA aggregator c1cc2c(c(-n3ccnc3-c3ccncc3)c1)CCC2 72142060 VHYUPQQHZLWSPB-UHFFFAOYSA-N 261.328 3.423 0 50 CGAA NCC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 237817672 SOCMNPHXCGSHNS-UHFFFAOYSA-N 294.398 3.165 0 50 CGAA O=C(c1ccoc1C1CC1)N1CC[C@H](Cc2ccncc2)C1 376138024 ZHLVDRFMTOUJTR-CQSZACIVSA-N 296.370 3.257 0 50 CGAA CC[C@@H](NC(=O)C(C)(C)C)c1ccc(OC)c(OC)c1 72119404 XLJHYEQPHGFNGU-GFCCVEGCSA-N 279.380 3.317 0 50 CGAA CCOc1ccccc1-c1nccn1C[C@@H]1CCCO1 82106160 ZHRSAFFROHUBMV-ZDUSSCGKSA-N 272.348 3.128 0 50 CGAA CCOc1ccc2nc(CN(C)Cc3ccon3)ccc2c1 97759292 OXUTTYBLFIYGKI-UHFFFAOYSA-N 297.358 3.254 0 50 CGAA Cc1ccc2oc(C(=O)Nc3cc(C)nn3C)c(C)c2c1 252493473 NDBSUFGQKAYDJU-UHFFFAOYSA-N 283.331 3.344 0 50 CGAA CC(C)Cn1cncc1CN(Cc1ccc(O)cc1)C1CC1 252482364 DDUHCSSTVFEDEX-UHFFFAOYSA-N 299.418 3.409 0 50 CGAA CO[C@@H](c1ccc(-c2cc(C)ccc2CO)cc1)[C@H](C)N 629741422 VDLVXKNUJQOGEN-SCLBCKFNSA-N 285.387 3.189 0 50 CGAA O=C(O)c1cc(Cl)cc(-c2ccc(CO)cc2)c1 65349935 QNPVCQDOLKHJRI-UHFFFAOYSA-N 262.692 3.198 0 50 CGAA in-vitro CC[C@@](CC(=O)O)(NC(=O)OCc1ccccc1)C(C)C 686852602 AOJLSUKOZVVYSN-INIZCTEOSA-N 293.363 3.192 0 50 CGAA O=C(NCCCc1cccc(Cl)c1)NC1CC(F)C1 1875276811 DHGIQLWRPYPOTG-UHFFFAOYSA-N 284.762 3.072 0 50 CGAA C=CC(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1 863971217 JOFDLCNAJCBYMI-UHFFFAOYSA-N 292.338 3.014 0 50 CGAA C[C@@H]1C[C@@H](CN2CCC[C@@H](c3ccncc3)CC2)CCO1 952880866 DPMNVHCFRVGRFD-IXDOHACOSA-N 288.435 3.466 0 50 CGAA CC(C)n1cnnc1[C@@H](C)Nc1nc(-c2ccccc2)no1 952965047 PWXWXOYFAMNLLI-LLVKDONJSA-N 298.350 3.082 0 50 CGAA Fc1cccc(CN2CCN(c3ccccc3)CC2)c1 55543970 XFYNRTBEPHEUPX-UHFFFAOYSA-N 270.351 3.148 0 50 CGAA COc1cccc2c1CC[C@@H]2NC1CC(OC(C)C)C1 186560105 OPJXZJGYNDLWNS-ZUEPYMLJSA-N 275.392 3.228 0 50 CGAA C[C@@H]1CC=CC[C@@H]1COC(=O)COC1CCCCC1 170625486 IAHZQWORAYOZLJ-ZIAGYGMSSA-N 266.381 3.481 0 50 CGAA Cc1cc(NCc2ccon2)cnc1N1CCCC[C@@H]1C 634974430 AVFPRPYANBNSDB-ZDUSSCGKSA-N 286.379 3.369 0 50 CGAA CCO[C@H](C)CNC(=O)N1c2ccccc2CC[C@@H]1CC 225646160 NNVVPGDJRPJRMH-HIFRSBDPSA-N 290.407 3.352 0 50 CGAA c1ccc(Cn2cc(N[C@H]3CCCc4occc43)cn2)nc1 193110700 JPVYRVPNNUSIEE-INIZCTEOSA-N 294.358 3.409 0 50 CGAA COc1cc(NC(=O)Cc2ccc(C)nc2)ccc1Cl 194894119 QAARFHUAKVLGIF-UHFFFAOYSA-N 290.750 3.233 0 50 CGAA Cc1cc(-c2nccn2CCc2cccs2)on1 1875249571 CQCAWZFXZIWXID-UHFFFAOYSA-N 259.334 3.151 0 50 CGAA Cc1cccc(NC(=O)c2cc(Br)cs2)n1 13746162 ZDIMQVDDWGCUCX-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA CC(C)(C)[C@H](O)/C(=C\c1ccc(Cl)cc1)n1cncn1 5353901 YNWVFADWVLCOPU-MAUPQMMJSA-N 291.782 3.337 0 50 CGAA in-vitro Cc1sc2ccccc2c1C(=O)N(C)Cc1cnn(C)c1 1857671605 KSWZXLUJLJQWPO-UHFFFAOYSA-N 299.399 3.215 0 50 CGAA Cc1ccc2ncnc(N[C@@H](C)CCCC(C)(C)O)c2n1 1857677941 FXWOGDWVAXSEJG-NSHDSACASA-N 288.395 3.075 0 50 CGAA CC(=O)Oc1ccc(-c2ccc(OC(C)=O)cc2)cc1 225387 RQMBBMQDXFZFCC-UHFFFAOYSA-N 270.284 3.204 0 50 CGAA biogenic,in-vitro O=C([C@@H]1C[C@@H]1C1CCCCC1)N1CC(O)=Nc2cnccc21 329818379 OSXRHXQMVIISCR-CHWSQXEVSA-N 299.374 3.233 0 50 CGAA COC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1 67547 JPTGBIRAUQZWFM-UHFFFAOYSA-N 288.372 3.172 0 50 CGAA CC(C)(C)OC(=O)NC1(c2cccc(N)c2)CCC1 148037432 JAELPCLFLCIGOE-UHFFFAOYSA-N 262.353 3.173 0 50 CGAA CC1=CCCN(C(=O)c2ccc(F)cc2Cl)C1 253428979 RQXJNLKHPSLMSH-UHFFFAOYSA-N 253.704 3.271 0 50 CGAA O=c1cc(O)c2sc3nc4c(cc3c2[nH]1)CCCCC4 12428358 XZSKJNDBIZDUMQ-UHFFFAOYSA-N 286.356 3.112 0 50 CGAA CCN1CCN=C1N[C@H](C)c1ccc2ccccc2c1 2325771402 NMJXZMVHCBULOX-CYBMUJFWSA-N 267.376 3.182 0 50 CGAA CC[C@H](N[C@@H]1CCOc2ccccc2C1)c1cnco1 2325798921 JUUOMKMNNCFQLC-KGLIPLIRSA-N 272.348 3.109 0 50 CGAA C[C@H](O)c1ccc(-c2ccc(O[C@H](C)C(=O)O)cc2)cc1 2325825833 DMUVSTIGXVFSRZ-NWDGAFQWSA-N 286.327 3.259 0 50 CGAA O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1 146101 YRFHFTBLQARMCG-UHFFFAOYSA-N 262.268 3.336 0 50 CGAA biogenic CCOc1ccc(C(=O)NCC[C@@H]2CCO[C@H](C)C2)cc1 343911701 RNCFQNOIXIIXNK-ZIAGYGMSSA-N 291.391 3.020 0 50 CGAA COc1cccc(CNCc2cc(F)ccc2F)c1OC 293078 ZTTSNVWJFLVUJG-UHFFFAOYSA-N 293.313 3.272 0 50 CGAA Cc1c(C)n(C[C@H](O)CN2CCCCC2)c2ccccc12 330564 OVTVITATUYGACO-MRXNPFEDSA-N 286.419 3.105 0 50 CGAA CC(C)(C)c1cc(C(=O)Nc2nccs2)ccn1 347159 PQLZVAVXBLWRAG-UHFFFAOYSA-N 261.350 3.088 0 50 CGAA O=S(=O)(Cc1ccc(Cl)cc1)NC1CCCCC1 1060804 IXZRRJFIDGWEID-UHFFFAOYSA-N 287.812 3.092 0 50 CGAA Cc1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1116540 NOAWDNQOIPUMNX-UHFFFAOYSA-N 289.400 3.270 0 50 CGAA CCCOC(=O)Nc1nnc(Cc2ccccc2)s1 2493419 BSFZRAOXYGQBGP-UHFFFAOYSA-N 277.349 3.087 0 50 CGAA CO[C@H]1CCCN(Cc2ccc(-c3cnn(C)c3)cc2C)C1 2356149095 JQODZEOZGUMGFD-SFHVURJKSA-N 299.418 3.006 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2occc2C)cc1 2532420 PCCXHPASHLYGAC-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(-c2ccc(CCN)cc2)cc1 2356159411 ZLBBLMCNKDYCQR-ZDUSSCGKSA-N 282.387 3.052 0 50 CGAA Cc1cc(C)cc(OCCNC(=O)CCc2ccccc2)c1 2862655 XNSILNSFICLKSM-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(F)cc1 6725753 DDRPYZIWDXEGFY-UHFFFAOYSA-N 288.278 3.476 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccccc1OC 6726406 RDFCLTDXZJBGGQ-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA C[C@H]1CCCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)C1 10541769 FNLQJTGJXJFIBR-RYUDHWBXSA-N 281.783 3.366 0 50 CGAA C[C@@H]1CN(CCOc2cccc3ccccc23)C[C@@H](C)O1 20117844 VQSJNLVWGRESGA-HUUCEWRRSA-N 285.387 3.328 0 50 CGAA FC1(F)CCN(c2ccc(Br)cn2)CC1 117557777 OQFORNXEIPCOHI-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA c1ccc(-c2nccn2-c2ccc3cc[nH]c3c2)nc1 67714006 DLAMXQQOSNPJNF-UHFFFAOYSA-N 260.300 3.416 0 50 CGAA CC(C)(CC(=O)N1CCCCC[C@@H]1c1ncon1)C1CC1 329049140 QTBUGKGVHSEXSS-CYBMUJFWSA-N 291.395 3.340 0 50 CGAA CC[C@H](c1ccccc1)[C@@H]1CCCN1CCC(=O)O 236907073 VYBNCKBPAHUUQJ-CABCVRRESA-N 261.365 3.119 0 50 CGAA Clc1ccc(NCc2nnsc2Cl)cc1 1396620 CTDNYBZMTOMMOG-UHFFFAOYSA-N 260.149 3.457 0 50 CGAA Cc1c(C(=O)NCc2ccccn2)oc2ccccc12 38144629 RLEBEHCFVARREO-UHFFFAOYSA-N 266.300 3.066 0 50 CGAA Cc1cccc([C@@H]2CCCN2Cc2ncnn2C(C)(C)C)n1 253392341 DSAPTPRALVRDGJ-HNNXBMFYSA-N 299.422 3.074 0 50 CGAA CC[C@H](C)OC(=O)NC(C(F)(F)F)C(F)(F)F 2975534 UPUQPGLXPBAPLP-BYPYZUCNSA-N 267.169 3.004 0 50 CGAA biogenic O=C(Nc1ccc(Cl)cc1)c1c[nH]nc1-c1ccccn1 362372993 FDIHUZJAKTVNPT-UHFFFAOYSA-N 298.733 3.377 0 50 CGAA c1cncc([C@@H]2CCCN2c2nc3ccccc3[nH]2)c1 367176556 MSBCXZKNRXJHJM-HNNXBMFYSA-N 264.332 3.299 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc(F)cc1 72115833 FVIMOBPHHNFXIL-GFCCVEGCSA-N 273.311 3.077 0 50 CGAA CC[C@H]1C=CCN1C(=O)c1cc2cc(F)ccc2n1C 216531745 BHRBCGSWTQPLLW-ZDUSSCGKSA-N 272.323 3.108 0 50 CGAA Cc1csc(N2CCCN(c3ccc(F)cc3)CC2)n1 77321827 FGHLHKKFESCRSE-UHFFFAOYSA-N 291.395 3.307 0 50 CGAA CO[C@@H]1CCCN(Cc2ccccc2SC)C1 215820342 LYYLTMKMZINSFQ-CYBMUJFWSA-N 251.395 3.019 0 50 CGAA CCOc1ncccc1-c1nncc2ccccc12 426473700 VLMSTBNYVZMCFR-UHFFFAOYSA-N 251.289 3.091 0 50 CGAA CCn1nc(-c2ccc(C(C)C)cc2)nc1N(C)C 426358920 FFVONXVFWFWHLI-UHFFFAOYSA-N 258.369 3.154 0 50 CGAA CC(C)(C)c1nc2ncccn2c1-c1ccncc1 426634126 GUMDAGHPVSFWDQ-UHFFFAOYSA-N 252.321 3.089 0 50 CGAA COCCC[C@@]1(CO)CCCN(Cc2sccc2C)C1 91950670 RTHGQSULGIUOKX-INIZCTEOSA-N 297.464 3.058 0 50 CGAA Cc1nc(C)c(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)o1 268071043 LFGTXYMAHXDTIR-ZDUSSCGKSA-N 288.322 3.060 0 50 CGAA c1cc(CN2C[C@H]3CC[C@H](C3)C2)cc(Cn2cccn2)c1 829065046 UVPIQRCYYUDUMJ-HDICACEKSA-N 281.403 3.163 0 50 CGAA COCCc1nc([C@H](c2ccccc2)C2CCCC2)n[nH]1 584888955 QDGBXFCMHBXUBL-MRXNPFEDSA-N 285.391 3.316 0 50 CGAA Cc1cccc(C[C@H](C)Nc2cc(C3CC3)ncn2)n1 670440524 FCWSKCIVRVGTLA-LBPRGKRZSA-N 268.364 3.101 0 50 CGAA Cc1ccc(C)c(OCCOCCNC(C)(C)C)c1 2975032 IEBXHWDCFSNVRP-UHFFFAOYSA-N 265.397 3.087 0 50 CGAA CNCCSCc1ccc(C(=O)c2ccccc2)cc1 1875355919 GXGCXTGYVIEIFX-UHFFFAOYSA-N 285.412 3.370 0 50 CGAA Oc1cccc(CN2CC[C@H](c3ccco3)C2)c1F 1875267646 IZLLQIXBNHVUGG-NSHDSACASA-N 261.296 3.114 0 50 CGAA CC[C@H](CCOC)C(=O)Nc1cccc(-c2cncnc2)c1 1875297357 MROWOAIYZOMFKO-CYBMUJFWSA-N 299.374 3.145 0 50 CGAA Cc1ccnc(NC(=O)[C@H](CC(C)C)n2cccc2)c1 888105187 ZZRSEUFDWCTJLI-AWEZNQCLSA-N 271.364 3.417 0 50 CGAA CC[C@H](C)N1CCN(Cc2ccc(Cl)cc2)CC1 19788140 YENWJFPWRVSWLY-ZDUSSCGKSA-N 266.816 3.256 0 50 CGAA C1CCCC(OCCN2CCO[C@@H]3CCCC[C@@H]32)CC1 170632636 ZKDQOVMVDUPNEY-DLBZAZTESA-N 281.440 3.369 0 50 CGAA Cc1cc(Cl)c(C(=O)N2CCCC[C@H]2C(=O)O)cc1C 190551005 MHYJDBIVCPCKSD-ZDUSSCGKSA-N 295.766 3.036 0 50 CGAA C/C=C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H](C)CC)cc1 193855952 SXQPRFJAPPNNFX-VBTYPQTQSA-N 286.375 3.286 0 50 CGAA Cc1cc(N[C@H]2CCCN(C)C2)nc2ccc(F)cc12 1506420123 VEGVSAPWJFASLY-ZDUSSCGKSA-N 273.355 3.188 0 50 CGAA Cc1cc(NC(=O)CCc2cccnc2)n([C@@H](C)C2CC2)n1 1506430454 ZQUNPBWIZLMPNB-ZDUSSCGKSA-N 298.390 3.129 0 50 CGAA Cc1nc(C)c(C)c(-c2ccc(-c3cn[nH]c3)cc2)n1 1875245370 WVCCGGZMDCXUGB-UHFFFAOYSA-N 264.332 3.459 0 50 CGAA Cc1cnc(-c2cc(Cl)c(O)cc2F)nc1N(C)C 1772702541 WOMOGCRNXFUKIL-UHFFFAOYSA-N 281.718 3.016 0 50 CGAA O=C(N1CCOCC1)N(c1ccccc1)c1ccccc1 5483056 XYCIGOQWHKQDFQ-UHFFFAOYSA-N 282.343 3.277 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1C 5555539 UXHSLVFIKRXSML-LLVKDONJSA-N 295.448 3.341 0 50 CGAA CC(C)(C)c1cc(NC(=O)COc2ccccc2F)no1 12381589 AQTXGELNLLYQLJ-UHFFFAOYSA-N 292.310 3.129 0 50 CGAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 17976061 IXRLEZPGACZDIB-VXGBXAGGSA-N 295.260 3.161 0 50 CGAA Cc1cc(Cl)ccc1OCCN(C)C1CCOCC1 19866740 FJIALDGGKGULMX-UHFFFAOYSA-N 283.799 3.138 0 50 CGAA CC=C(C)c1nc([C@@H]2CN(Cc3ccccc3)CCO2)no1 1857529472 JRNPUYZBTDYITR-HNNXBMFYSA-N 299.374 3.066 0 50 CGAA CN1CCC[C@@H](n2ccnc2C2=Cc3ccccc3OC2)C1 1857700124 NXSLPDAAOULFAK-MRXNPFEDSA-N 295.386 3.083 0 50 CGAA CC(C)C[C@@H]1COCCN1C(=O)Nc1cc(C(C)C)on1 266374405 JKVJCTOSZVERQU-GFCCVEGCSA-N 295.383 3.077 0 50 CGAA C[C@@H](NC(=O)c1cc(F)ccc1F)c1ccccc1 16626028 SGZVSUOZIULPEM-SNVBAGLBSA-N 261.271 3.456 0 50 CGAA Cc1c(NC(=O)[C@@H](CC(=O)O)CC(C)C)ccc(F)c1F 899788338 HWLRYBDCLJVKMM-SNVBAGLBSA-N 299.317 3.349 0 50 CGAA Cc1cc(C)c2[nH]ccc(=NC(=O)c3oc(C)nc3C)c2c1 2100540099 CVURXYZQKBXAGF-UHFFFAOYSA-N 295.342 3.131 0 50 CGAA COc1ccccc1NS(=O)(=O)c1cc(C)ccc1C 3307939 HCGKJPBXIBFKDR-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA CCCc1cnc(NC(=O)[C@@H]2C=CCCC2)s1 2325734265 NZVWIBCVHTVDLR-SNVBAGLBSA-N 250.367 3.390 0 50 CGAA O=C(Nc1cnn2cccnc12)[C@@H]1CCC[C@H]2CCCC[C@@H]21 2325818453 CNVAKAPBAANMNY-HZSPNIEDSA-N 298.390 3.274 0 50 CGAA Cc1nc(C)c(C(=O)NCc2cscc2Cl)s1 894172327 AFYCKELRXIXDCI-UHFFFAOYSA-N 286.809 3.405 0 50 CGAA O=C(Nc1ccc(Cl)cc1Cl)c1cnccn1 92126 BDRPLWMNFQBWKA-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1 229155 HSTYHTJKNPQSPN-UHFFFAOYSA-N 264.394 3.289 0 50 CGAA CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 283722 DPCLRKHMVWANLC-UHFFFAOYSA-N 295.791 3.239 0 50 CGAA O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)OCCO2 473972 KQKVMKPEHXMCCB-UHFFFAOYSA-N 288.278 3.241 0 50 CGAA CCOc1ccccc1NC(=O)Nc1ncccc1C 612320 FALUWWTZFCCOBF-UHFFFAOYSA-N 271.320 3.433 0 50 CGAA COc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 852536 GLRQRYIXJVTVQV-UHFFFAOYSA-N 286.356 3.277 0 50 CGAA Cc1ccc(O)c(NC(=O)COc2ccccc2C)c1 2879714 UTPLWMPAOLJLRO-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA CCOc1c(OC)cccc1C(=O)NC1CCCCC1 4852411 XFFPVROHAUPHDT-UHFFFAOYSA-N 277.364 3.156 0 50 CGAA Cc1ccsc1CN(CCO)Cc1ccccc1 4988770 CKTZJOTXNYULMR-UHFFFAOYSA-N 261.390 3.051 0 50 CGAA CCc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 101701476 SYROSNMMMFWUCZ-JURCDPSOSA-N 255.361 3.480 0 50 CGAA Cc1ccccc1-c1cc(=O)[nH]c(Nc2ccccc2)n1 9264692 AGNCNAVMRWTEKA-UHFFFAOYSA-N 277.327 3.489 0 50 CGAA CC(C)N(CC(=O)O)Cc1ccc(C(C)(C)C)s1 135278379 OLXVYCPGKALBIY-UHFFFAOYSA-N 269.410 3.341 0 50 CGAA CCCOc1c(CN[C@@H]2CCSC2)cccc1OC 65372940 WJRGVVAUJPATRK-CYBMUJFWSA-N 281.421 3.079 0 50 CGAA COc1ccc(Cl)cc1-n1c(S)nnc1C1CC1 20588772 GOBZELKVUTXIJY-UHFFFAOYSA-N 281.768 3.095 0 50 CGAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1CCCCCn1cncn1 252511473 HDFJBFKUDRGSLZ-OWCLPIDISA-N 276.428 3.101 0 50 CGAA CCC(=O)Nc1ccc(N[C@H]2C[C@H](OC)C23CCC3)cc1 308361920 HFXOTPYWXLNCCR-GJZGRUSLSA-N 288.391 3.405 0 50 CGAA Cc1cnc(NC(=O)NCCC[Si](C)(C)C)s1 253424443 GGHXFWYLTCMEOW-UHFFFAOYSA-N 271.462 3.301 0 50 CGAA C[C@@H](Cc1ccccn1)n1cnc2cccc(Cl)c2c1=O 32534920 GWDFQRQECWCNKA-NSHDSACASA-N 299.761 3.249 0 50 CGAA CCc1cnccc1[C@@H](C)NCC(=O)Nc1ccc(C)cc1 253427650 WZADDEYBXZHATR-CQSZACIVSA-N 297.402 3.242 0 50 CGAA C1=C(c2ccccc2)CN(Cc2cscn2)CC1 283998732 DKUOQMXIYUKKMB-UHFFFAOYSA-N 256.374 3.432 0 50 CGAA O=C(CCCc1ccc(Cl)cc1)N1CCCC[C@@H]1CO 72408521 DHFFPSUHFSACGQ-OAHLLOKOSA-N 295.810 3.036 0 50 CGAA CC[C@@H](O)Cn1ccnc1-c1ccc(F)cc1Cl 71763338 MXFVDFBNAJWKIV-SNVBAGLBSA-N 268.719 3.114 0 50 CGAA COc1cccc(-c2ccc([C@@H](C)N)cc2)c1OC 213063080 DXRSYDMTIGETGD-LLVKDONJSA-N 257.333 3.391 0 50 CGAA c1csc(-c2nc(CCn3cnc4ccccc43)no2)c1 41146307 MJKFMUYTXWHDGH-UHFFFAOYSA-N 296.355 3.391 0 50 CGAA CC[C@H](Nc1ccnc2ccccc12)[C@H]1C[C@@H](O)C1 222662432 FXCCEKPJTXIRRN-OBJOEFQTSA-N 256.349 3.196 0 50 CGAA CNC(=O)COc1ccc(/C=C/C2CCCCC2)cc1 426397343 FCEQPTAZNOPGIS-BQYQJAHWSA-N 273.376 3.405 0 50 CGAA Cc1nnc(N2CCC(Oc3ccc(F)cc3)CC2)s1 81000058 YGUHMNJGUGOBBB-UHFFFAOYSA-N 293.367 3.033 0 50 CGAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1cccnc1 227156075 ZQSRTKZJYNBUCM-CPUCHLNUSA-N 296.370 3.072 0 50 CGAA Cc1ccc(-c2ccc(CN3CC[C@H](N)C3)o2)cc1Cl 426537708 NYEAFZWXQOWCCZ-ZDUSSCGKSA-N 290.794 3.441 0 50 CGAA COC(=O)c1cc(OC)cc(-c2cccc(F)c2)c1 97757341 NPOHMNDKXVZAHP-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA O=C(O)CCN1CCC[C@H]1c1ccccc1Br 299739241 MFLNJEKAAUXAMF-LBPRGKRZSA-N 298.180 3.061 0 50 CGAA CN(CCCc1ccco1)C[C@H]1Cc2ccccc2O1 252490394 KSMZOHDSPOESLZ-MRXNPFEDSA-N 271.360 3.148 0 50 CGAA CSCC(=O)NCCc1c(C)[nH]c2ccc(Cl)cc12 252482207 DAPLLEOBNMIQFN-UHFFFAOYSA-N 296.823 3.151 0 50 CGAA CC(=O)c1c(C)nc2c(cnn2-c2ccc(C)c(C)c2)c1N 618257122 RRWGVKGQGJHNNB-UHFFFAOYSA-N 294.358 3.131 0 50 CGAA c1nc2ccc(CNC3CCN(C4CCCC4)CC3)cc2[nH]1 531380938 APTONTBASKZZCL-UHFFFAOYSA-N 298.434 3.060 0 50 CGAA COc1ccc(C(=O)O)nc1-c1cccc([C@@H](C)OC)c1 534592810 NINFOSQLRVYXPH-SNVBAGLBSA-N 287.315 3.163 0 50 CGAA O=C(NCCCC[C@H]1CCCO1)c1sccc1Cl 584896543 PZNRCPJHMJZTJF-JTQLQIEISA-N 287.812 3.481 0 50 CGAA CC[C@@H]1C=CCN1Cc1cc2c(cc1Cl)OCO2 952971204 IWCTXVNJYVHHOC-LLVKDONJSA-N 265.740 3.219 0 50 CGAA COc1cccc2cc(CNc3cnc4[nH]ncc4c3)oc12 1461792393 QJMKVMWDNRXQPK-UHFFFAOYSA-N 294.314 3.325 0 50 CGAA CCOc1ccc(CN2CCN([C@H](C)CC)CC2)cc1 19499938 WFGJOMJMGKTLPT-OAHLLOKOSA-N 276.424 3.001 0 50 CGAA C[C@@H](CC1CC1)Nc1ccccc1N1CCC(O)CC1 170087437 IGSJZUKMKHFZML-ZDUSSCGKSA-N 274.408 3.248 0 50 CGAA c1ccc(CN2CC3CN(Cc4ccccc4)CC3C2)cc1 90751638 AIWRNULNYFSFHK-UHFFFAOYSA-N 292.426 3.250 0 50 CGAA in-vitro Cc1cc(C)nc(CN[C@H]2CC3C[C@H]4CC2C[C@@H](C3)C4)n1 1506403494 SJVHOVATERTOOT-RRLIJXGGSA-N 285.435 3.398 0 50 CGAA COC(=O)c1cc(Cl)c(OCc2ccccc2)nc1C 239672680 BURKHDZUULYJJX-UHFFFAOYSA-N 291.734 3.409 0 50 CGAA CC(C)C[C@H]1N=C(C(C)C)c2ccccc2NC1=O 1615058865 XRMQEEZQAOKFMB-CQSZACIVSA-N 258.365 3.499 0 50 CGAA Cc1cnc(N)c(-c2ccc(O)c(OC(F)(F)F)c2)c1 1772708385 HQTRPZRMJPLXID-UHFFFAOYSA-N 284.237 3.243 0 50 CGAA Cc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2)cc1 5543104 IAXIIKAZWKALTE-DHZHZOJOSA-N 266.296 3.426 0 50 CGAA O=C(O)[C@H]1CCN(C(=O)CCC2CCC2)c2ccccc21 669434981 PKHUPAHALPEFHM-AWEZNQCLSA-N 287.359 3.172 0 50 CGAA Cc1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)[C@H]2C)cn1 266906112 YVMVUGBIQXDAOP-WBVHZDCISA-N 294.398 3.483 0 50 CGAA Cc1ccc(NC(=O)CCc2ccccc2)c(O)c1 617566 MMHSNPOJFOPQKG-UHFFFAOYSA-N 255.317 3.272 0 50 CGAA CN(C(=O)CC1CCCCC1)c1ccccc1CN 127295447 COFIWVXRJYDYLD-UHFFFAOYSA-N 260.381 3.079 0 50 CGAA Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2 13816347 BTTOYOKCLDAHHO-HNNXBMFYSA-N 283.419 3.123 0 50 CGAA in-vitro COc1ccccc1-c1oc2ccc(C)cc2c(=O)c1O 115272 JOJVTBICFLXJOA-UHFFFAOYSA-N 282.295 3.483 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(C)c(C)c2)cc1 246205 BBAUCSKGEHMZGV-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA biogenic Cc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1 359041 BGWHKUWKPPQUJY-UHFFFAOYSA-N 298.411 3.142 0 50 CGAA Brc1cccc(CNCc2ccccn2)c1 360460 OXMJFYVUYPQUFQ-UHFFFAOYSA-N 277.165 3.134 0 50 CGAA CCOc1cccc(NC(=O)Cc2ccccc2)c1 383699 NACMJNJBIUJMNI-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA Cc1ccc(-c2csc(NC(=O)[C@H]3CCCO3)n2)cc1 433908 ABEMORBZNIIDRY-CYBMUJFWSA-N 288.372 3.236 0 50 CGAA OCCn1c(SCCc2ccccc2)nc2ccccc21 440360 OBKOOUSFDQXMRN-UHFFFAOYSA-N 298.411 3.363 0 50 CGAA COc1ccc(CNC(=S)Nc2ccc(C)cc2)cc1 452069 JFKFPIKSZZNAEW-UHFFFAOYSA-N 286.400 3.490 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccccc2F)c1 459827 NSWJLLIEEYKDQR-UHFFFAOYSA-N 257.264 3.281 0 50 CGAA COc1cc(NC(=O)CC(C)C)ccc1NC(=O)C(C)C 556315 PRRPWPDAYAHOEB-UHFFFAOYSA-N 292.379 3.274 0 50 CGAA O=C(NC(=O)c1ccccc1Cl)Nc1ccccc1 2544933 GHDWIKHMBLUSJZ-UHFFFAOYSA-N 274.707 3.302 0 50 CGAA Cc1ccc2c(C)c(C(=O)Nc3nnc(C)s3)oc2c1 2866567 OBFFXAQNXSRJES-UHFFFAOYSA-N 287.344 3.462 0 50 CGAA Cc1cccc(C)c1NC(=O)COc1ccccc1O 4950763 OJWUQBTYUBVAGU-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA COc1ccc(Cl)cc1-c1noc(-c2ccccn2)n1 6702611 OHQNUQVCGQGYKC-UHFFFAOYSA-N 287.706 3.461 0 50 CGAA CCOc1ccccc1NC(=O)Nc1cc(C)on1 6730570 NDGMOCIHWQLWHC-UHFFFAOYSA-N 261.281 3.026 0 50 CGAA Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccc(F)cc1 8738111 SIXQIWCMTDPMAQ-UHFFFAOYSA-N 285.322 3.261 0 50 CGAA CCCOc1ccc(CNCCOc2ccccn2)cc1 57353358 HJIOQQZIAWWDPZ-UHFFFAOYSA-N 286.375 3.039 0 50 CGAA Cc1c(Cl)cccc1NC(=S)NC[C@@H]1CCCO1 9187116 RDKUNACJNBQLCZ-JTQLQIEISA-N 284.812 3.114 0 50 CGAA CC(C)N(Cc1c(O)c2ccccc2oc1=O)C(C)C 25573926 FVNGSXKJEPKYAI-UHFFFAOYSA-N 275.348 3.117 0 50 CGAA CC(C)CN(Cc1ccccn1)Cc1ccccc1C(=O)O 55576364 YRGMIGIXQRZNRH-UHFFFAOYSA-N 298.386 3.438 0 50 CGAA O=C(Nc1cccc2cnccc12)[C@@H]1CCCc2[nH]ncc21 135857753 ZYJVGWBWZHYLPM-CYBMUJFWSA-N 292.342 3.017 0 50 CGAA COc1nccnc1-c1cccc([C@H](C)N2CCCC2)c1 65381126 WVVWFIKYTSUJQQ-ZDUSSCGKSA-N 283.375 3.309 0 50 CGAA Fc1ccc2nc(CN3CCC[C@H]3c3ccccn3)[nH]c2c1 67846813 LJJBHDAVMKIRAW-INIZCTEOSA-N 296.349 3.434 0 50 CGAA COC(=O)c1cccc(CN(C)[C@H](C)c2ccncc2)c1 67803619 XLWHDRAJRGOFRS-CYBMUJFWSA-N 284.359 3.061 0 50 CGAA COCC[C@H]1CCCCN(Cc2cn(C(C)C)nc2C)C1 253432218 XDGQXGMXYAEHSB-MRXNPFEDSA-N 293.455 3.411 0 50 CGAA CCCOc1ccc(OCCCn2ccnc2)cc1 4810579 HPQDTQJCCJVGFY-UHFFFAOYSA-N 260.337 3.141 0 50 CGAA CSCCCN(C)Cc1cccc2cnccc12 216123751 DKVXNXQAVVLHMN-UHFFFAOYSA-N 260.406 3.420 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1Cc1cccc(F)c1F 71774872 BPKACPCNLLPJKQ-INIZCTEOSA-N 295.329 3.027 0 50 CGAA C[C@@H]1[C@H](NC[C@@H]2CCN(C3CC3)C2)C[C@H]1c1ccccc1 241447034 NQRKRMQCMMKSOK-ILRDRHFLSA-N 284.447 3.253 0 50 CGAA O=C(c1coc2ccccc12)N1CCC(F)(F)CC1 215157488 FOWUTDNCAAGWEB-UHFFFAOYSA-N 265.259 3.304 0 50 CGAA CCN(Cc1cccnc1)Cc1cc(CN(C)C)cs1 215838663 XNOFLWJVBWSAPJ-UHFFFAOYSA-N 289.448 3.227 0 50 CGAA C[C@H]1CCCN1C(=O)Nc1ccc2ncsc2c1 174962131 CECHNZMBOBTGLW-VIFPVBQESA-N 261.350 3.313 0 50 CGAA Cc1cccc([C@@H](NC(=O)CSCC2CC2)C2CC2)n1 426705980 YGIRMLCXXCLOAN-INIZCTEOSA-N 290.432 3.101 0 50 CGAA CC1(C)CN(Cc2ccc(Cl)c(F)c2)CC[C@]1(C)O 91934335 MJPHCCVWCIJSKG-HNNXBMFYSA-N 285.790 3.462 0 50 CGAA CCc1cnc(C)nc1C[C@@H]1COc2ccccc2C1 91586835 KVJGAEXOIFTMFQ-CYBMUJFWSA-N 268.360 3.141 0 50 CGAA CNC(=O)Cc1ccc(-c2cnc3ccccc3c2)cc1 96164084 LDJPLVPYMZHBCZ-UHFFFAOYSA-N 276.339 3.190 0 50 CGAA COc1ccc(Cl)cc1CCCn1ccnc1 91426870 SAGJPOYIVBKVMJ-UHFFFAOYSA-N 250.729 3.178 0 50 CGAA C[C@@H]1CC[C@H](N(CCCN)Cc2ccco2)C[C@H]1C 239415307 UDTRLIVLFCHUOX-KFWWJZLASA-N 264.413 3.255 0 50 CGAA CC(C)n1ccc(C(=O)NC[C@H]2CCCCC2(F)F)n1 295447429 OWQQFQZMORCSHX-LLVKDONJSA-N 285.338 3.019 0 50 CGAA O=C(O)CCCCN1CCC[C@@H]1Cc1cccc(F)c1 181547690 NYZBUOGZRPBHCS-OAHLLOKOSA-N 279.355 3.088 0 50 CGAA CCCc1nc(C)c(CN[C@H]2CCCSC2)s1 534644798 MGVDPCSVGJKOEW-NSHDSACASA-N 270.467 3.389 0 50 CGAA CCCO[C@@H](C)C(=O)N(C)Cc1cccc2cnccc12 299795562 KYNNGZOXMBFVDX-ZDUSSCGKSA-N 286.375 3.008 0 50 CGAA CC(C)SCC(=O)NCC1(N2CCCCC2)CCCC1 670444343 WZKDJNOPGJBUAC-UHFFFAOYSA-N 298.496 3.043 0 50 CGAA CN(Cc1nccn1C)C[C@]1(c2ccccc2)CC1(C)C 670458304 LRJKEMKTMQWFPY-SFHVURJKSA-N 283.419 3.220 0 50 CGAA CC(C)(C)CCCCCN1CCCCS1(=O)=O 1875266121 FYZNGDVUJPYVDK-UHFFFAOYSA-N 261.431 3.019 0 50 CGAA Cc1cccc(SC[C@]2(O)CCCOC2)c1Cl 1875279366 WNYLEKBKHFESAI-ZDUSSCGKSA-N 272.797 3.282 0 50 CGAA C=CC(=O)N(Cc1ccccc1)Cc1c(CC)noc1C 1875374593 XUGMNQQWUVQQRK-UHFFFAOYSA-N 284.359 3.260 0 50 CGAA CC(C)(C)c1cc([C@H](O)CO)cc(C(C)(C)C)c1O 1775954130 GPHPOIDLODPOAP-CYBMUJFWSA-N 266.381 3.013 0 50 CGAA C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O 56874811 CRPPMKFSMRODIQ-JDXPBYPHSA-N 289.419 3.455 0 50 CGAA biogenic,in-vitro FC(F)(F)c1ccnc(SCc2cccnc2)n1 169931102 ZDLWVASBIYUXCH-UHFFFAOYSA-N 271.267 3.183 0 50 CGAA O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O 219980432 CNVXVFXVGMPROS-UHFFFAOYSA-N 283.114 3.346 0 50 CGAA CCn1nc(C)c(CNC[C@H]2CCO[C@@H]2C(C)(C)C)c1C 189237699 ZSCRDCBXFXJZHG-ZBFHGGJFSA-N 293.455 3.061 0 50 CGAA Cc1noc(Cl)c1CC(=O)N1CCC(C)(C(C)C)CC1 190349605 WDAUHMBHJWUPBE-UHFFFAOYSA-N 298.814 3.464 0 50 CGAA CC[C@H](Nc1nccnc1N(C)C)c1ccc(OC)cc1 1704344108 NYYXDBARBNQSEE-AWEZNQCLSA-N 286.379 3.114 0 50 CGAA CC(C)[C@H](CNc1ncccc1Cl)N1CCCC1 1529104724 SIJYTNMKHWPXAP-ZDUSSCGKSA-N 267.804 3.267 0 50 CGAA CC(C)N(C(=O)CSc1nc2ccccc2[nH]1)C(C)C 12382423 LLNXGTQMXGVQTA-UHFFFAOYSA-N 291.420 3.300 0 50 CGAA Cc1cccc(CNC(=O)[C@H](C)Oc2cccc(C)c2)c1 13631875 PCSUGFICUBYTMN-HNNXBMFYSA-N 283.371 3.387 0 50 CGAA CCN(CC)CCN(C)C/C(C)=C/c1ccccc1 19634633 NSDIWGCCBWLDNR-JQIJEIRASA-N 260.425 3.364 0 50 CGAA CO[C@H](C(=O)Nc1cccnc1SC)c1ccccc1 1875246681 JOEJVCBAIAFWIH-ZDUSSCGKSA-N 288.372 3.130 0 50 CGAA Cc1cncc(CNC(C)(C)c2ccc3c(c2)OCCO3)c1 225501063 CNUBPYIYHSLKNR-UHFFFAOYSA-N 298.386 3.186 0 50 CGAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1 225782425 SQMJZOGWDCACNQ-LLVKDONJSA-N 274.345 3.429 0 50 CGAA C[C@@H](C(=O)N(C)c1ccccc1)N1CCCc2occc2C1 344240951 VYGSCUKABRYQOL-AWEZNQCLSA-N 298.386 3.079 0 50 CGAA Cn1ccc(CNC(=O)c2cncc(-c3ccccc3)c2)c1 150738920 ZEKQIIYMBAQYAV-UHFFFAOYSA-N 291.354 3.017 0 50 CGAA COc1ccc(NC(=O)NCc2ccccc2)c(OC)c1 6698676 WAAJGOSEFUAFAY-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA COc1nscc1-c1ccc(CC[C@H](C)N)cc1 911595288 CMORYKABTGOOMH-JTQLQIEISA-N 262.378 3.099 0 50 CGAA Cn1c(=O)n(Cc2ccccc2Cl)c2ccccc21 233374 FQZVTKPJTJNQCN-UHFFFAOYSA-N 272.735 3.042 0 50 CGAA Cc1oc(C(=O)O)cc1CSc1nc2ccccc2[nH]1 3848987 TXDVBNQNJFQOQY-UHFFFAOYSA-N 288.328 3.455 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2ccccc2F)c1 6731251 GEBQKBCGXNWQNO-LLVKDONJSA-N 273.307 3.325 0 50 CGAA CC(C)COc1cccc(-c2ncc3c(ncn3C)n2)c1 2100473510 OGPHWSXSRUMCIP-UHFFFAOYSA-N 282.347 3.065 0 50 CGAA CC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C 208618 HYMJWCGWVHFGAH-UHFFFAOYSA-N 265.316 3.216 0 50 CGAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)c(C)c1 297263 SJTVZGABMQBOTI-CQSZACIVSA-N 281.421 3.257 0 50 CGAA Cc1cccc(C)c1NC(=O)NCc1ccccn1 396938 WQSDFFRGXVWGDE-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CC[C@@H]1SC2=NCCCN2[C@]1(O)c1ccc(Cl)cc1 2168127 LDANTHOBDWOYSD-JSGCOSHPSA-N 296.823 3.072 0 50 CGAA COC(Cn1c2ccccc2c2ccccc21)OC 2875060 WVFXHCGRGJHEKC-UHFFFAOYSA-N 255.317 3.413 0 50 CGAA biogenic COc1ccccc1CC(=O)Nc1cc(C)ccc1F 6699398 FBXCSXURSOGVHN-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1 6697470 ULWZYVOTWPQQEY-UHFFFAOYSA-N 270.332 3.359 0 50 CGAA CNc1c(C)c(C)nc2c(-c3ccccc3)cnn12 6764625 UGTFQKMQRUDOQW-UHFFFAOYSA-N 252.321 3.055 0 50 CGAA COc1cccc(C(=O)NC[C@H](C)c2ccccc2)c1 8168424 GBRHRYOJPKISDV-ZDUSSCGKSA-N 269.344 3.229 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCCCC2)cc1C 8499972 NPJNKNSECJRXSF-CQSZACIVSA-N 261.365 3.083 0 50 CGAA c1ccc2[nH]c([C@H]3CCCN(C[C@@H]4CCCCO4)C3)nc2c1 50789541 RXVGRERLHAGWCA-GJZGRUSLSA-N 299.418 3.311 0 50 CGAA Nc1cccc(Oc2ccc(C(F)(F)F)cn2)c1 21963918 SCJPMJRMUOIELF-UHFFFAOYSA-N 254.211 3.475 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)c1 100983231 FNSZCPQXGQUMFX-CHWSQXEVSA-N 289.762 3.326 0 50 CGAA Fc1cccc(I)c1Cl 63361022 VHPLDZRKRZACGK-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA COc1ccc(OC)c(CNc2ccc3[nH]ncc3c2)c1 23283074 HZNFZEPOAVROSN-UHFFFAOYSA-N 283.331 3.192 0 50 CGAA Cc1nnc(-c2cccc(-c3ccc4c(c3)OCCO4)c2)o1 67458963 KSXAWYHLWJAAJN-UHFFFAOYSA-N 294.310 3.483 0 50 CGAA CCN(CC)CCN(CC)C[C@@H](C)c1ccccc1 22027657 VZJZKLRJIYJONJ-MRXNPFEDSA-N 262.441 3.454 0 50 CGAA CCc1nnc(NC(=O)CCC2CCCC2)s1 476632 FTMXCLIRDYVCGB-UHFFFAOYSA-N 253.371 3.009 0 50 CGAA CC(C)CN(C/C=C/c1ccccc1)C(=O)[C@H]1CCOC1 215621641 QZTOVXHWVOZYQT-NADMHLTPSA-N 287.403 3.221 0 50 CGAA O=C(NCc1ccc(-c2ccccc2)o1)[C@H]1CCC[C@H](O)C1 223753515 XVDHDYKCOZDCQU-GJZGRUSLSA-N 299.370 3.114 0 50 CGAA NC1CC(c2cc(NC3CCCCCCC3)ncn2)C1 222576688 UEWAVNUQFPRDJL-UHFFFAOYSA-N 274.412 3.206 0 50 CGAA Cc1cc(C)c(CC(=O)NCc2c(C)noc2C)c(C)c1 179855349 OSBDKIUXJAZLCG-UHFFFAOYSA-N 286.375 3.076 0 50 CGAA CC1(C)OC[C@H](N2CCCCC2)[C@H](c2ccccc2)O1 95918094 NYILHNFZMOENDP-HOTGVXAUSA-N 275.392 3.365 0 50 CGAA Cc1nnc(N[C@@H](CC(C)(C)C)c2cccnc2)o1 95362151 XGPIPGVMDSXMEI-LBPRGKRZSA-N 260.341 3.362 0 50 CGAA COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2C=C[C@H]1c1ccccc12 254744477 WDPYFHOOQMGQPX-QQCJEOGWSA-N 280.367 3.475 0 50 CGAA C[C@@H](NC(=O)COCc1ccccc1)C1=CCCCC1 827989617 CKOABLFVYHXBHZ-CQSZACIVSA-N 273.376 3.208 0 50 CGAA CC(C)(C)c1onc(-c2cccs2)c1C(=O)O 675057429 GKNBOXBDUSTNJZ-UHFFFAOYSA-N 251.307 3.399 0 50 CGAA O=C(O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65350664 MWFXNBAZNDZYPK-UHFFFAOYSA-N 276.675 3.403 0 50 CGAA in-vitro CC[C@H](NC[C@H](O)c1cc(C)cc(C)c1)[C@@H]1CCCOC1 872067909 CCWAHDQGYOFMGN-NJAFHUGGSA-N 291.435 3.132 0 50 CGAA COCCC[C@@H]1CCCCN1CC1CCN(C(C)C)CC1 952869754 NZXOYHYYMZHZFN-SFHVURJKSA-N 296.499 3.388 0 50 CGAA CC(C)(C)c1nccc(NCc2cc(C(F)F)on2)n1 895605976 SBERYWYCBUQKKQ-UHFFFAOYSA-N 282.294 3.312 0 50 CGAA CCOCC1(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)CCC1 1565511899 RHGKZFJPIJRXQA-CVEARBPZSA-N 287.403 3.113 0 50 CGAA CC(C)Cc1cc(C(=O)Nc2cccc3ccn(C)c23)[nH]n1 170606420 QUQRDVRRXITNCU-UHFFFAOYSA-N 296.374 3.352 0 50 CGAA Cc1noc(C)c1CC(=O)Nc1ccc2sncc2c1 170601481 BLFTVOMSOYMGBP-UHFFFAOYSA-N 287.344 3.082 0 50 CGAA C=CC(=O)N(CC(C)C)[C@@H]1CCCc2cccnc21 585141413 ULEFSQGKVOOEIH-CQSZACIVSA-N 258.365 3.130 0 50 CGAA Cn1c(CN[C@H]2CCCC2(C)C)nnc1-c1ccccc1 191300869 SYHMFCRHQWCVSO-AWEZNQCLSA-N 284.407 3.150 0 50 CGAA CCn1ncnc1CN(C)C[C@@]1(c2ccccc2)CC1(C)C 1506410955 YREZRSZCSXBSKH-GOSISDBHSA-N 298.434 3.098 0 50 CGAA COc1ccc(CN[C@H](C)c2ccc(F)c(O)c2)cc1 1615571638 LSQPPVXUYUKDCS-LLVKDONJSA-N 275.323 3.391 0 50 CGAA Cc1cc(Cn2ccnc(C(C)C)c2=O)c2ccccc2n1 1616038730 OGMUYDPIMYEMAV-UHFFFAOYSA-N 293.370 3.272 0 50 CGAA NC(=O)/C=C/c1ccccc1OCc1ccc(Cl)cc1 1772491385 TYVGSWWYJUQFHM-JXMROGBWSA-N 287.746 3.418 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(Br)cn2)s1 13746816 RRGHHYSQAFRCIB-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA CC1(C)C[C@@H](NCc2nc3ccccc3o2)C(C)(C)O1 132573950 YSIIFTKVEBOYJF-CYBMUJFWSA-N 274.364 3.264 0 50 CGAA C[C@@H]1CN(Cc2cc(C(=O)O)ccc2Cl)CC(C)(C)O1 568639951 WSZAFPAXPYHJGD-SNVBAGLBSA-N 297.782 3.038 0 50 CGAA O=C(OC[C@@H]1CCC[C@H](F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2 2325781206 XKWGVCGJMKLZPZ-MBJXGIAVSA-N 270.344 3.016 0 50 CGAA O=C(Nc1c(-c2cccc(F)c2)n[nH]c1C1CC1)C12CC1C2 2325897845 KJBHEPBBECELFR-UHFFFAOYSA-N 297.333 3.442 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N(C)Cc1ccccc1 30905 IXOLSIAQQHJIJV-AWEZNQCLSA-N 269.344 3.113 0 50 CGAA CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 320693 OSOHLHFAHOIXJA-UHFFFAOYSA-N 252.273 3.453 0 50 CGAA CCc1ccc(C(=O)Nc2nc(C)cs2)s1 1054618 VNTNDBBZIGRONQ-UHFFFAOYSA-N 252.364 3.328 0 50 CGAA O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]1c1ccccc1 2749800 AFUNYSZTEXFEJW-HZPDHXFCSA-N 269.319 3.246 0 50 CGAA CCCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2 3893345 KPARYHDSZCIPMY-UHFFFAOYSA-N 292.795 3.242 0 50 CGAA Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2C(C)(C)C)no1 6729028 IBTHMTGZSMMLEW-RYUDHWBXSA-N 264.369 3.318 0 50 CGAA Cc1cccc(CC(=O)NCCc2ccc(F)cc2)c1 6730877 NFGXMZDEHPXJIX-UHFFFAOYSA-N 271.335 3.036 0 50 CGAA CCOc1ccccc1C(=O)Nc1ncc(C)s1 6969091 GAUDIKKKCFCOLW-UHFFFAOYSA-N 262.334 3.103 0 50 CGAA Clc1ccc(CSc2ncnc3nc[nH]c23)cc1 8581247 FOOOURJUHZNGIV-UHFFFAOYSA-N 276.752 3.299 0 50 CGAA O=C(NC1CCCC1)c1ccc(CN2CCCCC2)cc1 8777952 WCHJREOLFDAHKE-UHFFFAOYSA-N 286.419 3.345 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@H](c2nc(C)no2)C1 344839873 CEOBPKVGPWCREB-ISBHARSQSA-N 283.375 3.271 0 50 CGAA COc1ccccc1N1CCN(Cc2ccccc2)CC1 55543422 CHRKMONOOHNWHG-UHFFFAOYSA-N 282.387 3.017 0 50 CGAA CCSc1ccc(C(=O)N(C)Cc2nc(C)c[nH]2)s1 20776386 FEFPEKVQKNIZMX-UHFFFAOYSA-N 295.433 3.164 0 50 CGAA CCC1CCC(NCc2ccc3c(c2)OCO3)CC1 21818991 YTHYIDLBAYCQRH-UHFFFAOYSA-N 261.365 3.474 0 50 CGAA COc1cccc(CC(=O)NCc2ccc(Cl)s2)c1 20321869 FNCDZYSBWLEPCG-UHFFFAOYSA-N 295.791 3.269 0 50 CGAA CCn1c2ccccc2c2cc(CNCCN(C)C)ccc21 22995818 QIWYDMLVRGNPCM-UHFFFAOYSA-N 295.430 3.466 0 50 CGAA O=C(NCCc1ccc(Cl)s1)[C@H]1C[C@H]2C=C[C@H]1C2 121880848 GFOYDCTUKIAMIB-NHCYSSNCSA-N 281.808 3.272 0 50 CGAA CCc1cnc(C)nc1N[C@H](CC)c1ccncc1 65468492 XVBIRNHJUCLNJE-CQSZACIVSA-N 256.353 3.306 0 50 CGAA Oc1ccc(O)c(-c2c[nH]nc2-c2ccccc2)c1 409413543 ISROJEMWTVSHGR-UHFFFAOYSA-N 252.273 3.155 0 50 CGAA CCOC(=O)[C@@H](C)C(O)(c1ccccc1)c1ccccc1 1583242 NDMGXGFCUBFVEN-CQSZACIVSA-N 284.355 3.122 0 50 CGAA biogenic CCn1nc(C)c(NC(=O)c2cc(C)cc(C)c2)c1C 2764251 HXZQMEWLZYPUIB-UHFFFAOYSA-N 271.364 3.389 0 50 CGAA O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(F)c(F)c1 71749255 FDZJKMZZPMTQNV-INIZCTEOSA-N 295.329 3.027 0 50 CGAA O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl 71772400 UYJJSDVGYDHALK-UHFFFAOYSA-N 277.427 3.118 0 50 CGAA O=C(c1ccncc1F)N1CCC[C@H]1c1ccc(F)cc1 78076019 FTECBFUVBWYKAL-HNNXBMFYSA-N 288.297 3.337 0 50 CGAA COc1ccc(CN(C)Cc2cn[nH]c2C)cc1Cl 215937629 XAEUOWOFGMOXEY-UHFFFAOYSA-N 279.771 3.012 0 50 CGAA Fc1ccccc1[C@H]1CCN(Cc2ccncc2)C1 72428089 HBUQIYHPEIIOTC-AWEZNQCLSA-N 256.324 3.210 0 50 CGAA Cc1ccc(NC(=O)c2nn[nH]c2-c2ccccc2)c(F)c1 188477682 CPSQRGHNCKZWPQ-UHFFFAOYSA-N 296.305 3.172 0 50 CGAA Cc1csc2c(N3CCC[C@@H](c4ncc[nH]4)C3)ncnc12 77390058 OJYYNMLFWPYLGF-LLVKDONJSA-N 299.403 3.107 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2c2cccnc2)c(C)n1C 336437564 SXWNMHSOQHWHQY-INIZCTEOSA-N 283.375 3.014 0 50 CGAA COCCC[C@H]1CCCCN1C(=O)Cc1ccccc1 77456379 VEWNEEFZBVGWMP-MRXNPFEDSA-N 275.392 3.037 0 50 CGAA COc1ccc(-c2cc(F)cc3cccnc23)cc1C(N)=O 426428982 OHAUZANYBMIBRM-UHFFFAOYSA-N 296.301 3.148 0 50 CGAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2N 47218880 SVVHDHYXOWBXMA-ZDUSSCGKSA-N 255.365 3.153 0 50 CGAA CC(C)n1ccc(C(=O)NC[C@@H]2CCCCC2(F)F)n1 295447431 OWQQFQZMORCSHX-NSHDSACASA-N 285.338 3.019 0 50 CGAA Cc1cc(C(=O)N2CCC(c3ccncc3)CC2)c(C)o1 192281502 YKMXTIXLLBBPLJ-UHFFFAOYSA-N 284.359 3.311 0 50 CGAA NCCCNC(=O)C1(c2ccc(Cl)cc2)CCCCC1 238065032 WMOHHLIIIAWSLW-UHFFFAOYSA-N 294.826 3.007 0 50 CGAA FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN2 236151374 KEUCCGIWAYNRCV-UHFFFAOYSA-N 257.255 3.179 0 50 CGAA Cc1cccc2[nH]c(CN[C@H](C)CC(F)(F)F)nc12 90947626 CJUNPEZORMLPJK-SECBINFHSA-N 271.286 3.302 0 50 CGAA O=C(c1ccc[nH]1)N1CCC(Cc2ccccc2F)CC1 91468591 ACFWKCAPKHWSPK-UHFFFAOYSA-N 286.350 3.249 0 50 CGAA C[C@H]1CCC(=O)N1c1ccc(NC(=O)C2CCCC2)cc1 827720943 WYZMKNYIXZFGMQ-LBPRGKRZSA-N 286.375 3.331 0 50 CGAA Cc1cnccc1-c1ccc([C@]2(C)COC(=O)N2)cc1 1875290304 QSMUKRRXJCVVQQ-INIZCTEOSA-N 268.316 3.012 0 50 CGAA COc1cc(CCc2cccc(O)c2)cc(OC)c1 1772820502 WYGMXOJIXJXNRL-UHFFFAOYSA-N 258.317 3.195 0 50 CGAA biogenic CCc1ccc2[nH]ccc(=N[C@@H](C)c3noc(C)n3)c2c1 1324486645 RAHYIJVXGYCEPI-JTQLQIEISA-N 282.347 3.084 0 50 CGAA O=C(CN1CCC[C@H]1C1CCCC1)NCC1CCCCC1 170643501 PBHJNVJSCQHIMB-KRWDZBQOSA-N 292.467 3.338 0 50 CGAA C[C@@H](c1ccoc1)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 221902799 OYLIHUPAWXZBTM-GXTWGEPZSA-N 294.395 3.330 0 50 CGAA CCSc1ccc(NC(=O)/C=C(\C)C2CC2)cn1 222166860 LVZJKTFNLRAYCQ-CSKARUKUSA-N 262.378 3.488 0 50 CGAA CC[C@@H](CC(F)(F)F)Nc1ncnc2c1ncn2C1CC1 644864580 WRSQJWRPEOSAKR-QMMMGPOBSA-N 299.300 3.304 0 50 CGAA COc1cc(F)ccc1CN(C)Cc1nc(C)cs1 1506416133 HZTNKBJBYOLPQD-UHFFFAOYSA-N 280.368 3.231 0 50 CGAA Cc1cc(NC(=O)c2cccnc2C)n([C@@H](C)C2CC2)n1 1529158718 KCEQCGWGQJXNOP-LBPRGKRZSA-N 284.363 3.118 0 50 CGAA Cc1csc(NC(=O)/C=C/c2ccc(F)cc2)n1 476807 SIXZLACAMDPDQW-QPJJXVBHSA-N 262.309 3.243 0 50 CGAA COc1cccc(C=O)c1OCc1ccccc1C 2558289 WTFDYRVHUUOBKL-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro O=C(Nc1ccccc1F)c1ccc(F)cc1F 5578097 IYMQCJVDXPRABK-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA CCOc1cccc(NS(=O)(=O)Cc2ccccc2)c1 13674451 UHXPMADBELYVEB-UHFFFAOYSA-N 291.372 3.027 0 50 CGAA C[C@H]1CN(CCCOc2ccc3c(c2)CCC3)C[C@@H](C)O1 16488582 XFMFYWCOITWHHB-GASCZTMLSA-N 289.419 3.053 0 50 CGAA N=c1cc(-c2nccn2C[C@@H]2CC[C@H]3CCC[C@H]32)cc[nH]1 1857726429 QJJALQOAGYBGJG-VHDGCEQUSA-N 282.391 3.184 0 50 CGAA Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)c2ccc(CN)o2)C1 237545154 OONKTZZHPYQJPQ-UONOGXRCSA-N 298.386 3.065 0 50 CGAA C/C=C/[C@@H]1OC[C@@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@H]2C 136528771 DNSOPDRPWZLFNX-DEXXDCQOSA-N 278.392 3.359 0 50 CGAA COc1cc(NC(=O)c2cccnc2)c(OC)cc1Cl 267077 BGXFGTWPEQZUEC-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1 2762849 TYCRWVKJQQIRNE-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA in-vitro C[C@H]1C[C@@H](NCCC(C)(C)C(=O)O)CC(C)(C)C1 263087000 STNUBUDAFWNOGM-NWDGAFQWSA-N 255.402 3.292 0 50 CGAA CC(C)CCCCNS(=O)(=O)c1ccc2c(c1)CCC2 1309214524 TXZXAPGLIGDVET-UHFFFAOYSA-N 295.448 3.280 0 50 CGAA CSc1nnc(NC(=O)[C@@H]2C[C@H]2c2cccs2)s1 1857798703 ZMFYTOSAVWNEHE-RNFRBKRXSA-N 297.430 3.064 0 50 CGAA Cc1cc2c(C(F)(F)F)cc(=O)oc2c2c1NCCC2 227691 YEVSVVJFZFNNOU-UHFFFAOYSA-N 283.249 3.478 0 50 CGAA O=C(Nc1cccc(Br)c1)c1cccnc1 304686 QZILYJCDSGEIQF-UHFFFAOYSA-N 277.121 3.096 0 50 CGAA COc1ccc(CC(=O)Nc2cccc(F)c2C)cc1 312603 JHPMNDXAXCCPLA-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA CC(C)(CCC(=S)N1CCOCC1)c1ccccc1 396967 WKIJBNARSPBPLP-UHFFFAOYSA-N 277.433 3.404 0 50 CGAA Cn1c(SCc2ccccc2)nc2ccccc2c1=O 408945 JVMIYMFTRFSBBU-UHFFFAOYSA-N 282.368 3.226 0 50 CGAA CCC[C@@H](C)NC(=O)c1ccc(Br)cc1 405211 TYIWZWIUYVNNOL-SECBINFHSA-N 270.170 3.368 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c1 466127 FNSZCPQXGQUMFX-QWHCGFSZSA-N 289.762 3.326 0 50 CGAA Cc1cccc(OCCNC(=O)CCc2ccccc2)c1 2055986 AVEULCAGVPTCSL-UHFFFAOYSA-N 283.371 3.123 0 50 CGAA CCOC(=O)CCCC(=O)c1ccc(Cl)cc1 2378829 CUEHRFGRNQLXMD-UHFFFAOYSA-N 254.713 3.256 0 50 CGAA C[C@H](Oc1ccc(F)cc1Cl)c1n[nH]c(=S)n1C 2536754 BVDABGJCADJDKE-LURJTMIESA-N 287.747 3.410 0 50 CGAA Cc1cc(O)ccc1-c1cnc2c(N3CCCC3)nccn12 2356154091 HUQTVROPTLSCKL-UHFFFAOYSA-N 294.358 3.011 0 50 CGAA CN(C)c1cccc(NC(=O)[C@]2(C)CC2(Cl)Cl)c1 2999159 NCZNAJAPCJDFJA-LBPRGKRZSA-N 287.190 3.275 0 50 CGAA COCCOC(=O)Nc1cccc(Cl)c1Cl 3086129 LYJTVOBBVSEHDV-UHFFFAOYSA-N 264.108 3.188 0 50 CGAA CCn1ccc(CN2CC[C@H](c3ccccc3)CCC2=O)n1 2356165938 RHLILVLKDKUJDE-MRXNPFEDSA-N 297.402 3.199 0 50 CGAA COc1c(C(C)=O)ccc(OCc2ccccc2)c1O 3123005 KUIYPHHTGJJLLH-UHFFFAOYSA-N 272.300 3.182 0 50 CGAA O[C@]12CCCC[C@H]1[C@H](c1cccc(Cl)c1)NCC2 4731372 XYHROWNMYDANFB-KKUMJFAQSA-N 265.784 3.296 0 50 CGAA O=C(O)c1cccc(NC(=O)c2ccc(Cl)s2)c1 4750074 HMRRHFQEXVYJIY-UHFFFAOYSA-N 281.720 3.352 0 50 CGAA Cc1csc(N2CCN(c3ccccc3C)C[C@@H]2C)n1 107128116 RJPSTOPQTJHFOZ-AWEZNQCLSA-N 287.432 3.475 0 50 CGAA c1cncc([C@H]2CCCN2Cc2ncc(C3CC3)o2)c1 346965189 BFBYFJOALSJELB-CQSZACIVSA-N 269.348 3.284 0 50 CGAA O=C(N[C@@H]1CCCC1(F)F)OCc1ccccc1 307244957 LVSASTJZWAXVCF-LLVKDONJSA-N 255.264 3.101 0 50 CGAA C[C@H](CNC(=O)c1cc2ccccc2s1)Cn1ccnc1 153558304 VMUOEYJPBGUWSI-GFCCVEGCSA-N 299.399 3.164 0 50 CGAA COc1ccc(C[C@@H]2CCCN(C(=O)C3(C)CC3)C2)cc1 363896364 VEMSVYWJOROQEF-HNNXBMFYSA-N 287.403 3.276 0 50 CGAA C[C@@H]1[C@H](NC[C@H]2CCN(C3CC3)C2)C[C@H]1c1ccccc1 241447035 NQRKRMQCMMKSOK-OSGQAZFXSA-N 284.447 3.253 0 50 CGAA Cc1n[nH]cc1-c1c(C(C)(C)C)nc2ccccn12 426689974 VRFAFAMYZKKVEZ-UHFFFAOYSA-N 254.337 3.330 0 50 CGAA COc1cc(C)cc(-c2ccc(OC(C)C)nn2)c1OC 97785025 HSOHEOHFLDPHBO-UHFFFAOYSA-N 288.347 3.256 0 50 CGAA Cc1cccc(-c2ccc(CN3CCN(C)CC3)cn2)c1C 97813893 FGUUGQRLSCNAEC-UHFFFAOYSA-N 295.430 3.113 0 50 CGAA CCc1occ(-c2ccc(F)cc2F)c1C(=O)O 725246733 UUOBJQWIRZIPRU-UHFFFAOYSA-N 252.216 3.485 0 50 CGAA O=C(Nc1ncc(C2CC2)s1)[C@H]1CNc2ccccc21 1875277788 GESMASSKSCYJBJ-NSHDSACASA-N 285.372 3.168 0 50 CGAA C=CC(=O)N(Cc1ccc(O)cc1)C1CCCCC1 1875381047 IHZBXTUPXXHPSZ-UHFFFAOYSA-N 259.349 3.240 0 50 CGAA C=CC(=O)Nc1ccc(Oc2ccccn2)cc1C 1776003450 QFIQPYRGXQCOEL-UHFFFAOYSA-N 254.289 3.307 0 50 CGAA C[C@@H](NC1CSCCSC1)c1cc(F)cc(F)c1 1506400013 GWBAANXIBMYKFS-SECBINFHSA-N 289.416 3.464 0 50 CGAA Fc1ccc(Br)cc1CNC1CC(F)(F)C1 277768079 XVVDRVLCDQCPPT-UHFFFAOYSA-N 294.114 3.476 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)NCCOC2CCCCCC2)C1 170631338 CNMOAOSUCHCXIN-GJZGRUSLSA-N 296.455 3.413 0 50 CGAA CC(C)(C(=O)O)[C@@H]1CCCN(C(=O)C2CCC=CCC2)C1 634804101 VQEPYTAOSJBQMQ-CQSZACIVSA-N 293.407 3.082 0 50 CGAA CCCc1c(NC(=O)C(F)F)cnn1C1CCCC1 408514873 ARWHUYAWMVLBOT-UHFFFAOYSA-N 271.311 3.154 0 50 CGAA CC(=O)c1sc(C(C)(C)NC(=O)OC(C)(C)C)nc1C 408521698 HZNNNELTEPGHCK-UHFFFAOYSA-N 298.408 3.414 0 50 CGAA Cc1cccc(CC(=O)OCC[C@@H]2CCCO2)c1Cl 225411243 BBSIIJHBBKOZSY-ZDUSSCGKSA-N 282.767 3.303 0 50 CGAA Cc1n[nH]c(NC(=O)Nc2cccc(N(C)C)c2C)c1C 225681933 SFQDSQFBOMKGEN-UHFFFAOYSA-N 287.367 3.045 0 50 CGAA c1csc(-c2noc(CN[C@@H]3CCC[C@H]4C[C@H]43)n2)c1 646094096 RJOQBVRWHDJJJV-HBNTYKKESA-N 275.377 3.076 0 50 CGAA COc1ccccc1[C@@H](NC(=O)c1ccc[nH]1)c1ccco1 194520097 YSMODYVEKJIZDI-MRXNPFEDSA-N 296.326 3.136 0 50 CGAA CC[C@@H](C)C(=O)N1CCC(c2cccc(OC)c2)CC1 194707230 YJQWLFKQVXVINA-CYBMUJFWSA-N 275.392 3.447 0 50 CGAA CCCO[C@@H]1CCCN(CCCOc2ccc(F)cc2)C1 1529191933 KABQEKGPZTVNLN-QGZVFWFLSA-N 295.398 3.486 0 50 CGAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ncccn1 474747 ZFABCZIOQKGCFX-HWKANZROSA-N 294.141 3.435 0 50 CGAA CCCCNc1ncnc2c1cnn2-c1ccccc1 1576826 GINHYDUSSMVIEH-UHFFFAOYSA-N 267.336 3.028 0 50 CGAA COc1ccc(OC)c(NC(=O)CC2CCCC2)c1 5701785 OBJRXTINGLQHNK-UHFFFAOYSA-N 263.337 3.223 0 50 CGAA Cc1n[nH]c(NCc2ccc(-c3ccc(F)cc3)o2)n1 15084574 GYXSNXDYZJKQRF-UHFFFAOYSA-N 272.283 3.124 0 50 CGAA O=C(O)Cc1cccc(-c2ccc3ccc(O)nc3c2)c1 1875249465 UUUXTEITLWHDCX-UHFFFAOYSA-N 279.295 3.235 0 50 CGAA c1cncc([C@H]2CCCN2c2nc(C3CC3)ns2)c1 426569851 FJRCAMTWEBSXBY-GFCCVEGCSA-N 272.377 3.152 0 50 CGAA Cc1cnc2c(OC[C@@H]3CCCOC3)cccc2c1 902905040 NNQLWHIVBOSYLH-CYBMUJFWSA-N 257.333 3.349 0 50 CGAA CCN(CC)C[C@@H](O)COc1ccc(C(C)(C)C)cc1 246456 XEBOHDDYDKJLHV-OAHLLOKOSA-N 279.424 3.066 0 50 CGAA C[C@H](Cc1ccccc1)NC[C@](C)(O)c1ccccc1 62186126 GAINZRFXVQNBJZ-QAPCUYQASA-N 269.388 3.115 0 50 CGAA Cc1ccccc1C(=O)CC(=O)c1ccccc1O 100429121 AINGELDNNQNLRR-UHFFFAOYSA-N 254.285 3.156 0 50 CGAA c1ccc2c(c1)CCCN(C[C@@H]1COc3ccccc3O1)C2 592895162 HOFITZZWILJEAZ-QGZVFWFLSA-N 295.382 3.275 0 50 CGAA Cc1cc(C)n(C[C@@H](O)Cn2c(C)c(C)c3ccccc32)n1 86820 ZHZAKMREZSLKFF-INIZCTEOSA-N 297.402 3.133 0 50 CGAA COc1ccc2c(C)cc(N3C[C@H](C)O[C@H](C)C3)nc2c1 87253 BECUVSDKKNPBGP-BETUJISGSA-N 286.375 3.165 0 50 CGAA COc1ccccc1S(=O)(=O)c1c(C)cc(C)cc1C 208539 AZDZTQQTSWBSIR-UHFFFAOYSA-N 290.384 3.453 0 50 CGAA Cc1cn2c3ccccc3n(CCN3CCCCC3)c2n1 447980 MVQNIIXHBSZQMP-UHFFFAOYSA-N 282.391 3.083 0 50 CGAA Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccnc2)c1 609598 QZPCTCHBUJUVHK-UHFFFAOYSA-N 282.343 3.300 0 50 CGAA Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1N 1091784 QDSNVPNDMVZVQD-UHFFFAOYSA-N 287.203 3.198 0 50 CGAA c1ccc(-c2cc3c(c4[n+]2CCC4)CCCC3)cc1 1239349 HNZMOOQEPDNROC-UHFFFAOYSA-N 250.365 3.466 0 50 CGAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)O)c2c1 2037410 YVJIAXLVVRQUJP-UHFFFAOYSA-N 264.284 3.303 0 50 CGAA CC[C@H](C)NCCCCOc1ccc(C(=O)OC)cc1 2823967 RYXRRSVXHOVULB-ZDUSSCGKSA-N 279.380 3.020 0 50 CGAA Cc1ccc(OCCNC(=O)C2CCCCC2)cc1 2839782 IUEHZXMGHWEEAZ-UHFFFAOYSA-N 261.365 3.070 0 50 CGAA Cc1occc1-c1nnc2sc(-c3cccs3)nn12 4511833 IJPJPQCBVKNVJO-UHFFFAOYSA-N 288.357 3.483 0 50 CGAA CCc1nc2snc(Br)c2cc1C 4742823 LCAOSAKZHGENGR-UHFFFAOYSA-N 257.156 3.325 0 50 CGAA Cc1nc(CN(Cc2cccnc2)Cc2ccsc2)c[nH]1 55327903 UUKYJZZBFXXRNY-UHFFFAOYSA-N 298.415 3.377 0 50 CGAA Cc1ccccc1CN1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100609927 DPCQQPCWHPGDFM-BJLQDIEVSA-N 296.458 3.325 0 50 CGAA c1ccc(CN2CCC(n3cnc4cccnc43)CC2)cc1 21020171 PPCBCJLLOQPIRW-UHFFFAOYSA-N 292.386 3.268 0 50 CGAA CCc1cnc(C)nc1NC[C@@H](O)c1ccccc1Cl 65396607 ZKHOFUQMAUMHGS-CQSZACIVSA-N 291.782 3.146 0 50 CGAA O=C(Nc1noc(-c2ccccc2)n1)c1ccc(F)cc1 21800301 GLVGDPADFOXWIS-UHFFFAOYSA-N 283.262 3.128 0 50 CGAA CC[C@H]1CC[C@H](NC2C[C@@H]3CCC[C@H](C2)N3C)C1 251738381 SYOZACZHKPMCKL-MGLUKCQKSA-N 250.430 3.170 0 50 CGAA Cc1cc(C)n([C@@H](C)Cn2ccnc2-c2ccco2)n1 67770148 WJZTWURUELEHCU-ZDUSSCGKSA-N 270.336 3.218 0 50 CGAA C[C@H](CC1CCCC1)C(=O)N1CC(CC(F)F)C1 425075702 IFRVUDOXCRIBTF-SNVBAGLBSA-N 259.340 3.316 0 50 CGAA COCc1nc2cc(C[C@H]3CCCCO3)ccc2o1 77489734 OMLMDYCBPNAXLC-GFCCVEGCSA-N 261.321 3.086 0 50 CGAA O[C@H]1CCN(Cc2ccc3c[nH]nc3c2)Cc2ccccc21 371871270 YQPCWHONEPWZPF-SFHVURJKSA-N 293.370 3.002 0 50 CGAA CC(C)(C)c1nccn1CCCOc1cccnc1 71751789 UABHGANCMKFXOY-UHFFFAOYSA-N 259.353 3.045 0 50 CGAA O=C(N[C@H](c1ccccc1)c1ccco1)c1ccncc1F 78074512 DCNXYXZICICXHD-MRXNPFEDSA-N 296.301 3.333 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)CC1CCCCC1 240744069 HUHWRTMQSORKEH-VNHYZAJKSA-N 287.469 3.311 0 50 CGAA CO[C@@H]1CCCC[C@@H]1NC(=O)c1sccc1Cl 241923245 UEFNQWKYCHAZMY-VHSXEESVSA-N 273.785 3.089 0 50 CGAA Cc1c([C@@H](NCc2cnn(C)n2)C(C)C)oc2ccccc12 289398363 SFBAVYKWVMGYIX-INIZCTEOSA-N 298.390 3.357 0 50 CGAA CC[C@H](NC(=O)c1ccc(C)c(F)c1)c1cccnc1 223786824 DOOQHULPKHTNCQ-HNNXBMFYSA-N 272.323 3.410 0 50 CGAA CC(C)(C)OC(=O)n1ncc2cc(Cl)ccc21 261493930 MBWHFGGGJAVFPK-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(C)cc(C)cc12 675081822 NZWZNQFDVDIDSQ-UHFFFAOYSA-N 263.724 3.221 0 50 CGAA Cc1nc2ccc(CC(=O)N[C@@H](C)C3=CCCCC3)cc2[nH]1 670461242 XBCKNOHGFCQJAU-LBPRGKRZSA-N 297.402 3.419 0 50 CGAA Cc1nc(N[C@@H]2[C@H](C)O[C@H](C)[C@@H]2C)cc(-c2ccccn2)n1 1875268468 HYULXQFYTCYFKP-JJHQXXDFSA-N 298.390 3.071 0 50 CGAA C=CC(=O)Nc1ccc(Oc2ccncc2)cc1C 1875368477 UIBBTEPWCCCXEO-UHFFFAOYSA-N 254.289 3.307 0 50 CGAA Cc1nc2ccc(NC(=O)C3C(C)(C)C3(C)C)cc2[nH]1 19146862 KKDGKWRKFDATFM-UHFFFAOYSA-N 271.364 3.492 0 50 CGAA COc1cccc2c1CC[C@H]2NC1CC(OC(C)C)C1 186560090 OPJXZJGYNDLWNS-SEEARECTSA-N 275.392 3.228 0 50 CGAA Fc1cc(Cl)ccc1CN1CC[C@@]2(CCOC2)C1 189078533 AGRGFGROBYSQKJ-CQSZACIVSA-N 269.747 3.092 0 50 CGAA CN1c2ccccc2C(=O)N[C@H]1c1cccc2[nH]ccc12 639405162 KVRAALZQBHYQNL-MRXNPFEDSA-N 277.327 3.046 0 50 CGAA Cc1cc(C(=O)N2CCN(C(C)(C)C)c3ccccc32)on1 190597616 OCPSUOXBMVDUSL-UHFFFAOYSA-N 299.374 3.248 0 50 CGAA CC[C@H](C)C[C@@H]1NC(=O)N(c2cc(F)cc(Cl)c2)C1=O 566239832 VPMRFENTDKNEMA-UFBFGSQYSA-N 298.745 3.340 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2C)cc1 141640 BJJSFTWTEMKGGM-UMBJVVCDSA-N 273.376 3.403 0 50 CGAA Cc1ccc(CN(C(=O)c2ccns2)C2CC2)s1 1857693769 LMVHPDYHBDCWMC-UHFFFAOYSA-N 278.402 3.318 0 50 CGAA Cc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)s1 1704280165 NPTNNKDNOZTTLA-KPWCQOOUSA-N 265.422 3.038 0 50 CGAA C[C@H](Oc1ccc(/C=C(\C#N)C(N)=O)cc1)c1ccccc1 444057 UZSGIZCWHXWZRA-XDUBLRSXSA-N 292.338 3.219 0 50 CGAA CS(C)=Nc1cccc(NC(=O)OC(C)(C)C)n1 936069119 DGLAHWKZKMMQFT-UHFFFAOYSA-N 269.370 3.122 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1cc(NC(C)C)nc(N)n1 1772710073 NYWBTFISNGWXAM-UHFFFAOYSA-N 292.770 3.214 0 50 CGAA CC[C@@H]1SCCn2c(-c3cccc(OC)c3)nnc21 1775982180 LLUNUHMLTNQVKF-LBPRGKRZSA-N 275.377 3.152 0 50 CGAA CCc1cn[nH]c1[C@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 14992238 QNDBSHKPVMDBIA-CABCVRRESA-N 287.407 3.034 0 50 CGAA C[C@H]1CCC[C@@H](C)N1NC(=S)Nc1ccccc1 16183144 GUHFHYVLZXGTNK-TXEJJXNPSA-N 263.410 3.151 0 50 CGAA Cc1cccc(-c2nc(CC(=O)Nc3ccccc3)no2)c1 16578830 RITRSIFIDSOHLP-UHFFFAOYSA-N 293.326 3.226 0 50 CGAA CCc1nccc(-c2nccn2Cc2cccc(F)c2)n1 1857732949 OOFORVNRYRXRBE-UHFFFAOYSA-N 282.322 3.090 0 50 CGAA Cc1oc(C(=O)N[C@]2(c3ccccc3)CC2(C)C)cc1CO 633657447 BMRJIBQMZSUMKX-SFHVURJKSA-N 299.370 3.136 0 50 CGAA COc1cccc(OC)c1OCCCCNC(C)(C)C 2932150 VZZSBZOEWUWQOW-UHFFFAOYSA-N 281.396 3.251 0 50 CGAA O=c1cc(-c2ccccc2O)[nH]n1-c1ccccc1Cl 2080385717 ZTPZOTPMZRYJSC-UHFFFAOYSA-N 286.718 3.192 0 50 CGAA c1ccc(-n2ccc(CN[C@@H]3C[C@H]4CCC[C@H]43)n2)cc1 897955945 ZIZPONZFVBZHDK-KBRIMQKVSA-N 267.376 3.151 0 50 CGAA CC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@H](C(=O)O)C1 184655 NTBMZRJTZGTJRB-ZIAGYGMSSA-N 258.317 3.317 0 50 CGAA O=C(Nc1ccccc1)c1cccc(N2CCCC2=O)c1 333725 NGGXEPIWSVENNO-UHFFFAOYSA-N 280.327 3.066 0 50 CGAA aggregator COc1ccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 401524 LMNBSPBILAXRPN-TXEJJXNPSA-N 262.353 3.490 0 50 CGAA CCOc1cc(OCC)cc(C(=O)NCc2ccccc2)c1 447557 KBHRXPRGEOAGBZ-UHFFFAOYSA-N 299.370 3.414 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN[C@H](C)c2ccccc2)c1 2686913 CUDWOFARGHVODJ-SJLPKXTDSA-N 299.414 3.394 0 50 CGAA O=C(c1ccc(F)c(O)c1)N1CCCc2ccccc2C1 2356148976 CFFDQHYANYAJML-UHFFFAOYSA-N 285.318 3.120 0 50 CGAA CC[C@H](C)NCCOc1cccc(C(F)(F)F)c1 2825421 FHKLSOFGOJXBRG-JTQLQIEISA-N 261.287 3.472 0 50 CGAA Cc1cc(N2CCOCC2)c2[nH]c3ccccc3c2c1 3899016 YQTBHAOYXWEWLX-UHFFFAOYSA-N 266.344 3.466 0 50 CGAA COc1ccccc1NC(=O)N[C@@H]1CCCC[C@@H]1C 6700138 GUCYJTFAYNKTRQ-NWDGAFQWSA-N 262.353 3.395 0 50 CGAA Cc1nsc(NC(=O)NCCC2CCCCCC2)n1 55134159 NJEBYJKQLAPQPQ-UHFFFAOYSA-N 282.413 3.329 0 50 CGAA Fc1ccc([C@@H](c2ccccc2)N2CCCNCC2)cc1 22028430 JVPHNNVCUIJBGO-GOSISDBHSA-N 284.378 3.210 0 50 CGAA COc1ccc(CNCc2ccncc2)cc1Cl 20928136 PKPAKYDXYNWEMW-UHFFFAOYSA-N 262.740 3.033 0 50 CGAA CC[C@H](C)C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 229112730 OYCGSOSCFAZCGM-AEJSXWLSSA-N 251.292 3.270 0 50 CGAA Cc1cc(-c2noc(-c3cc4n(n3)CCCC4)n2)c(C)o1 351114450 SESCYMKDXNYGQO-UHFFFAOYSA-N 284.319 3.146 0 50 CGAA O=C(Cc1coc(-c2ccccc2)n1)N[C@@H]1[C@H]2CCCC[C@H]21 252675750 UYLPYLKGRCAWJY-QLPKVWCKSA-N 296.370 3.189 0 50 CGAA Cc1cc(C)cc(CCC(=O)N[C@@H](CO)c2ccccc2)c1 65383984 ANSSBFVYCQLBDF-SFHVURJKSA-N 297.398 3.086 0 50 CGAA COc1cccc(-c2nccc(C(F)(F)F)n2)c1OC 67459182 HZAZEDPXCXUIBQ-UHFFFAOYSA-N 284.237 3.180 0 50 CGAA O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@H](CC2CC2)C1 359701043 AXXQDVFLUNDIAY-LLVKDONJSA-N 298.308 3.363 0 50 CGAA CC1(C)CCC(C(=O)NC[C@@](C)(O)c2cccs2)CC1 153334531 YPCWICMJEIZUNT-MRXNPFEDSA-N 295.448 3.288 0 50 CGAA CC(C)[C@@H]1CCN1C(=O)c1ccccc1OC1CC1 362982220 IWQQBOBUVKFIPU-AWEZNQCLSA-N 259.349 3.098 0 50 CGAA CCc1cc(NC(=O)[C@@H]2CC23CCOCC3)ccc1C 367932852 UZIZVMLPZMCSLB-HNNXBMFYSA-N 273.376 3.313 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N[C@@H](C2CCC2)C2CC2)cc1 490775455 YFCPZQDDAOWNQJ-KRWDZBQOSA-N 298.386 3.120 0 50 CGAA N[C@@H](c1cccc(Br)c1)C(F)(F)F 72195426 WBOABZOPYZNWCX-ZETCQYMHSA-N 254.049 3.011 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1ccsc1=N 334157865 NSLWXJIHDXIEGQ-UPJWGTAASA-N 296.436 3.033 0 50 CGAA FC(F)c1cnc(N2CCC[C@@H]2c2cccnc2)nc1 450231892 UZYYHPYFGCUTFQ-GFCCVEGCSA-N 276.290 3.151 0 50 CGAA CSC1(CN2CC[C@]3(C2)OCc2ccccc23)CC1 335444346 HETHBOQHUXYXJY-MRXNPFEDSA-N 275.417 3.013 0 50 CGAA CCc1nc(NC2CC2)c2c3c(sc2n1)CCC3 41091006 NFAZKQMSRUOUEQ-UHFFFAOYSA-N 259.378 3.317 0 50 CGAA CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 85210647 LRKZNWCMZBFQIX-UHFFFAOYSA-N 282.771 3.215 0 50 CGAA C(=C/C1CCCCC1)\c1ccc(-n2ccnc2)nn1 426409064 RZKDBRBDQTVLPH-VOTSOKGWSA-N 254.337 3.256 0 50 CGAA COc1ccc(-c2cc(C)c3nc(C)nn3c2)cc1F 96147975 OLOWUSWYQCNKRK-UHFFFAOYSA-N 271.295 3.161 0 50 CGAA Cc1cc(-c2cccc(F)c2)nc([C@@H]2CCCNC2)n1 242547878 KXJVFBQDDGBNEW-CYBMUJFWSA-N 271.339 3.058 0 50 CGAA Cc1nnc(CN(C)Cc2cc3cc(F)ccc3[nH]2)s1 299779899 QRFLYVWKCQHVRT-UHFFFAOYSA-N 290.367 3.099 0 50 CGAA c1ccc2c(CN=c3nc(C4CC4)[nH]s3)nsc2c1 585132784 VLCCONCMJKIGQJ-UHFFFAOYSA-N 288.401 3.059 0 50 CGAA CN(Cc1cc2cc(F)ccc2[nH]1)C[C@H]1CCCCO1 670455857 NUVVYCURFCOBOO-OAHLLOKOSA-N 276.355 3.308 0 50 CGAA O=C(CCc1ccc(C(F)(F)F)cc1)Nc1cncnc1 1875261005 BBHJARVPJVMVJK-UHFFFAOYSA-N 295.264 3.067 0 50 CGAA CC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)N1CCC1 1875254152 ASUHBUFQPXGOGX-AWEZNQCLSA-N 280.799 3.322 0 50 CGAA C=CC(=O)N(Cc1ccc(N(C)C)nc1)C[C@H]1CC=CCC1 1875376414 WIAMQUGYWYXVCN-HNNXBMFYSA-N 299.418 3.019 0 50 CGAA Cc1cccc(NCc2nc(C3OCCO3)cs2)c1C 1875391753 YVDRULQHQHAIMO-UHFFFAOYSA-N 290.388 3.417 0 50 CGAA O=C(CC1CCC1)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1 170591660 YXSCGOIWCYCTHR-ZBFHGGJFSA-N 293.794 3.476 0 50 CGAA O=C(CC1=CCCCC1)Nc1cc(C(=O)O)ccc1F 110534425 PCGVDKVZJZULNZ-UHFFFAOYSA-N 277.295 3.353 0 50 CGAA C[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ncccn1 1615587009 HZLJTTVIFIBCFG-SECBINFHSA-N 297.387 3.143 0 50 CGAA CN1CCC[C@@H]1c1nc(-c2ccc3ncccc3c2)no1 1615615103 SMBRVWQATJJLQL-CQSZACIVSA-N 280.331 3.052 0 50 CGAA CCn1cc(N[C@@H](C)C2=Cc3ccccc3OC2)cn1 1616038382 RZRCLTRVUOFABU-LBPRGKRZSA-N 269.348 3.179 0 50 CGAA Cc1ccsc1CN1CCN(Cc2ccccc2)CC1 19537246 IYYQXIQUQLNKRB-UHFFFAOYSA-N 286.444 3.374 0 50 CGAA Fc1ccccc1Cn1cc(-n2ccnc2C2CC2)cn1 1857687357 UAIHNRFEHXEFFV-UHFFFAOYSA-N 282.322 3.134 0 50 CGAA CC(C)n1cncc1CN(C)CCc1ccccc1 220627396 LJLQEHNZRKBJNF-UHFFFAOYSA-N 257.381 3.139 0 50 CGAA Cc1nc(CN2C(=O)c3cccc4cccc2c34)co1 95368364 ZEEULAMVKOEPPN-UHFFFAOYSA-N 264.284 3.297 0 50 CGAA COC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 53542 BDJYSXMSWWLFRV-JTQLQIEISA-N 263.724 3.414 0 50 CGAA CCc1ocnc1C(=O)O[C@@H](C)c1csc(C2CC2)n1 873591518 UKLHOTSLTVJTCQ-QMMMGPOBSA-N 292.360 3.489 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1C 130510 SSYMJFMMDKBGKH-INIZCTEOSA-N 283.327 3.082 0 50 CGAA O=C(COc1ccccc1)Oc1ccccc1Cl 358738 SELPMHSNFZMWEG-UHFFFAOYSA-N 262.692 3.324 0 50 CGAA CSc1ccccc1NC(=O)c1ccc2c(c1)OCO2 1055208 FIGDYLJJBIMQHP-UHFFFAOYSA-N 287.340 3.390 0 50 CGAA O=C(NCCCc1ccccc1)c1cccc(F)c1 2083542 IWXDJMJDMSASRZ-UHFFFAOYSA-N 257.308 3.188 0 50 CGAA Fc1ccc(OCCCCN2CCCCC2)cc1 2903711 DSNJUBWVRFRXMG-UHFFFAOYSA-N 251.345 3.471 0 50 CGAA CC1(C)CC(=O)c2sc(NC(=O)C(C)(C)C)nc2C1 4111477 YIEDVYMWOSWGSH-UHFFFAOYSA-N 280.393 3.283 0 50 CGAA COc1cc(NC(=O)Nc2cccc(F)c2)cc(OC)c1 6741265 WGIPKWBRULEMOZ-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA CC[C@H](NC(=O)c1cccc(F)c1OC)c1ccccn1 67934402 JKKMIFWMGRXOTE-ZDUSSCGKSA-N 288.322 3.110 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cccc(F)c1F 250777880 GJVNLPZVLUYNCS-GDLCADMTSA-N 295.329 3.183 0 50 CGAA CSCC[C@H]1CC(=O)Nc2n[nH]c(-c3ccccc3)c21 65380826 GKZYSTSXJSJDFJ-NSHDSACASA-N 287.388 3.256 0 50 CGAA C[C@@H](Cn1ccnc1)NCc1nc(-c2ccccc2)cs1 61680886 ABSJJRMEYARXHF-ZDUSSCGKSA-N 298.415 3.185 0 50 CGAA CN(C)C(=O)SCCCCOc1ccccc1 1532150 HMIBKHHNXANVHR-UHFFFAOYSA-N 253.367 3.260 0 50 CGAA biogenic,in-vitro C[C@@H](C(=O)N1CCCC[C@H]1c1noc(C2CC2)n1)C1CC1 363363324 WFCMHKRVDJYQCT-MFKMUULPSA-N 289.379 3.047 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2nnc(C(C)C)o2)ccc1F 221177799 XUJGYLFOYXDOHW-JTQLQIEISA-N 291.326 3.132 0 50 CGAA Cc1c(CN(C)C(=O)[C@]2(C)CCCO2)[nH]c2ccccc12 426490681 WGKHKXYCAZNWFD-KRWDZBQOSA-N 286.375 3.004 0 50 CGAA COc1ccc(-c2nn(C)c3ccccc23)c(OC)c1OC 426582909 WCQCCEJXOFMJSE-UHFFFAOYSA-N 298.342 3.266 0 50 CGAA C[C@@H](NC(=O)N(C)CC(F)(F)F)c1ccc2[nH]ccc2c1 426490331 POOKPFNCYBZEDP-SECBINFHSA-N 299.296 3.433 0 50 CGAA CC(C)n1ccnc1C1CCN(C(=O)c2ccco2)CC1 95497688 QMWFTLATTHVTCG-UHFFFAOYSA-N 287.363 3.077 0 50 CGAA C1=C[C@@H]2[C@H](C1)[C@H]1C[C@H]2[C@H]2N=NN(c3ccccc3)[C@@H]12 239297221 DTOWKPOLEWHJNG-GEONZQJFSA-N 251.333 3.453 0 50 CGAA Cc1cnc2cccc(OC[C@@H]3C[N@@]3CC(C)C)c2c1 1875378552 GCIHFFRKZYCOGH-IFXJQAMLSA-N 270.376 3.262 0 50 CGAA Cc1ccc([C@H](C)NC(=O)CN2CCCCCC2)c(C)c1 952974738 BZJWYIGSPQCARB-INIZCTEOSA-N 288.435 3.357 0 50 CGAA C1CCC2(CC1)C[C@H]2CNC1CSCCSC1 1506401868 ODEYSHFOJQMTOC-LBPRGKRZSA-N 271.495 3.395 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](NC2CC=CC2)CC1 167458873 QMXAMOJZDATKKS-AWEZNQCLSA-N 280.412 3.084 0 50 CGAA COc1ccccc1C[C@H]1CCCN1c1nnc(C2CC2)o1 276330891 VMYMNKSJMCRDGE-CQSZACIVSA-N 299.374 3.167 0 50 CGAA CCc1cc(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)on1 583241153 WJVHAJUVBCYKPR-LSDHHAIUSA-N 291.395 3.005 0 50 CGAA O=C1CCc2ccc(NCc3n[nH]c4ccccc34)cc2N1 676324232 ISOIGTAFHJCOKY-UHFFFAOYSA-N 292.342 3.060 0 50 CGAA O=C(Cc1cccc(O)c1)Nc1ccc2sncc2c1 188683006 RLFJPNLLIRPYCT-UHFFFAOYSA-N 284.340 3.183 0 50 CGAA CCCOc1cncc(-c2c(C)nn(CC)c2C)c1 1616036647 PTUAPIILAWIAHX-UHFFFAOYSA-N 259.353 3.371 0 50 CGAA Clc1ccc(NCc2nc(C[C@@H]3CCCO3)no2)cc1 20166422 CTBRZFLYLYOBDO-LBPRGKRZSA-N 293.754 3.057 0 50 CGAA O=C(C1CCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 12715236 WAOQQIYQAFENPF-OAHLLOKOSA-N 276.355 3.029 0 50 CGAA COc1cccc(CN2CCN(c3ccccc3)CC2)c1 14195031 XWQDPQPOZOHIPP-UHFFFAOYSA-N 282.387 3.017 0 50 CGAA CCCN1CCC[C@H](n2ccnc2-c2cccc(O)c2)C1 1857677655 LINGBDFDFVZJLQ-HNNXBMFYSA-N 285.391 3.303 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1 613819 DHUWBXJDZIMWFQ-UHFFFAOYSA-N 271.272 3.164 0 50 CGAA COc1ccc2c(C=O)cn(C(=O)OC(C)(C)C)c2c1 2563737 YQGCVAXEDJZWOE-UHFFFAOYSA-N 275.304 3.246 0 50 CGAA in-vitro O=C(O)CC[C@@H]1CCCCN1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 250801215 BNCRNGGYBZXFCL-AJNGGQMLSA-N 293.407 3.059 0 50 CGAA COCC(C)(C)C(=O)Nc1cccc2c(C)nccc12 904218095 ZQSCJZBXIZMPDB-UHFFFAOYSA-N 272.348 3.154 0 50 CGAA C=CC(=O)N[C@H](C)[C@H](C)c1ccccc1C(F)(F)F 1262555786 IORGDWURZKVTKV-VHSXEESVSA-N 271.282 3.500 0 50 CGAA Cc1cccc(C)c1OCC(=O)Nc1ccccc1 118017 YEEKRERGAGAXTD-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA OC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 238676 DOPFSHFBUOETBI-UHFFFAOYSA-N 267.372 3.310 0 50 CGAA Cc1nnc(CN2CCCC[C@H]2c2nccs2)s1 271459928 UCOLORMUYPQPMF-JTQLQIEISA-N 280.422 3.030 0 50 CGAA Clc1ccc(CN2CCC[C@@H]2c2cccnc2)nc1 334253798 CPZOHOKLEDIQCK-OAHLLOKOSA-N 273.767 3.467 0 50 CGAA Clc1ccccc1Cn1nnc(-c2cccs2)n1 527952 MSXIMJZRNHGFEG-UHFFFAOYSA-N 276.752 3.103 0 50 CGAA O=C(Nc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 4163207 ZOKCEKHXQPOEBM-UHFFFAOYSA-N 282.274 3.128 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 340471 GOEWZPICEGNTPR-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)CCc2ccccc2)cc1 84596 FQXVOAJINXTFAQ-UHFFFAOYSA-N 296.370 3.241 0 50 CGAA CC1=C[C@H](C)C2(COC(CN3CCCCC3)OC2)[C@H](C)C1 238665 OZHBBEXUFVAWPO-KNXWPPODSA-N 293.451 3.454 0 50 CGAA CCN(CC)Cc1cc(C(=O)O)c(-c2ccccc2)o1 249505 JHOVMQMLNCCFTP-UHFFFAOYSA-N 273.332 3.487 0 50 CGAA CCOc1ccc(C(=O)Nc2cc(C)ccn2)cc1 311235 MOAIGLZCYFZHBG-UHFFFAOYSA-N 256.305 3.041 0 50 CGAA Cc1ccc(O)c(NC(=O)[C@H](C)Oc2ccccc2)c1 405626 GTDVTJPNDHJPMJ-LBPRGKRZSA-N 271.316 3.107 0 50 CGAA CCOc1ccc2c(C)c(Cl)c(=O)oc2c1C 452758 WZFAUXPZGDBPPE-UHFFFAOYSA-N 252.697 3.462 0 50 CGAA COc1cccc(C=O)c1OC(=O)c1ccc(Cl)cc1 566026 QXVDDKLPFYHOQL-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1 1055446 GVIXIGMFCWFWJS-UHFFFAOYSA-N 295.747 3.060 0 50 CGAA Cc1cccn2c(C=O)c(-c3ccc(F)cc3)nc12 4243103 AUKAWNIZBUOSHU-UHFFFAOYSA-N 254.264 3.261 0 50 CGAA COc1ccc(Cc2nc(-c3ccc(F)cc3)no2)cc1 6702551 UDOBGDJDYCAMBA-UHFFFAOYSA-N 284.290 3.475 0 50 CGAA CC(C)(C)OC(=O)[C@H](N)Cc1ccc(OC(C)(C)C)cc1 55388232 SHJFQCHBHKANBY-CQSZACIVSA-N 293.407 3.075 0 50 CGAA Fc1ccc(CN(Cc2ccncc2)Cc2ncc[nH]2)cc1 55052848 NGWGAGXBQNKYHJ-UHFFFAOYSA-N 296.349 3.146 0 50 CGAA O=C(Nc1cccc(F)c1)[C@@H]1OCCc2ccccc21 136458376 MYRHJUMSQNMHCM-OAHLLOKOSA-N 271.291 3.078 0 50 CGAA Cc1ccc(F)cc1-n1ccnc1-c1[nH]cnc1C 67490126 QNVDAGBGAPYNRE-UHFFFAOYSA-N 256.284 3.018 0 50 CGAA Nc1ccc(Br)c(-c2ccc(F)cc2F)n1 114979461 NSOHWDMBPJWESK-UHFFFAOYSA-N 285.091 3.372 0 50 CGAA COc1c(N)ccnc1-c1cccc([C@H](C)N2CCCC2)c1 215705676 BLTXENIZTAISJS-ZDUSSCGKSA-N 297.402 3.496 0 50 CGAA Cc1ccc(N(C)C(=O)c2ccncc2F)cc1Cl 127017339 GSABIRUGXMVWAW-UHFFFAOYSA-N 278.714 3.459 0 50 CGAA CCC(C)(C)C(=O)N1CCCC[C@@H](CCOC)C1 375123199 GJKGDISCBVRUGR-ZDUSSCGKSA-N 255.402 3.088 0 50 CGAA CC(C)CN(C)Cc1c[nH]nc1-c1ccc(F)cc1F 72475272 SCMSRMSCIABCRX-UHFFFAOYSA-N 279.334 3.443 0 50 CGAA O=C(c1cscn1)N1CCC[C@@H](Cc2ccccc2)C1 335956098 MSFLTOBBDOQLCF-AWEZNQCLSA-N 286.400 3.238 0 50 CGAA CN(Cc1cccc(O)c1)C[C@H]1CCN(c2ccccc2)C1 77440417 AQQHVYHSJRIZMM-QGZVFWFLSA-N 296.414 3.351 0 50 CGAA c1nc(NCc2ccc3c(c2)COC3)c2ccsc2n1 337512162 JPXUMSIPZTZSEU-UHFFFAOYSA-N 283.356 3.334 0 50 CGAA CCOc1cccc(-c2cncc(C(C)(C)O)c2)c1 426668511 YDEFSDROOCNQLA-UHFFFAOYSA-N 257.333 3.375 0 50 CGAA CN(Cc1cccc(-n2cccn2)c1)C1CCSCC1 97475417 WSMXAYVAMIJUCH-UHFFFAOYSA-N 287.432 3.200 0 50 CGAA CC(C)Oc1ccc(Cl)cc1-c1cc(N)ncn1 97088017 PVWWCHVYFAUCNX-UHFFFAOYSA-N 263.728 3.166 0 50 CGAA CCN(CC)CCC[C@@H](C)NC(=O)Nc1ccc(C)nc1 96153430 XGGNRTPDIBRUHG-CQSZACIVSA-N 292.427 3.022 0 50 CGAA Cc1cccc([C@]2(O)CCCN(C(=O)OC(C)(C)C)C2)c1 238520717 ZUNGMQXREPRWJE-KRWDZBQOSA-N 291.391 3.214 0 50 CGAA CC(C)[C@H](C(=O)Nc1ccc(Cl)nc1)n1cccc1 263587451 GZGIUNJRFIXYRL-CYBMUJFWSA-N 277.755 3.372 0 50 CGAA COc1ccccc1C(=O)C[C@@H]1CC[C@H](C)C(=O)C1 261361141 QUFKSBBBYGXWMP-NWDGAFQWSA-N 260.333 3.273 0 50 CGAA O=C(c1ccc(-c2ncn[nH]2)cc1)N(C1CCCC1)C1CC1 185362921 BYXQJRIENDDJSY-UHFFFAOYSA-N 296.374 3.019 0 50 CGAA CC[C@H]1CC[C@@H](C(=O)O)N1Cc1cc(Cl)ccc1F 1875283656 ZCFNQFKVJBCFTH-AAEUAGOBSA-N 285.746 3.307 0 50 CGAA CCc1nccn1CCC(=O)N[C@H](C)c1cc(C)ccc1C 952982675 ZTEHJGLGGTWSQM-OAHLLOKOSA-N 299.418 3.330 0 50 CGAA C[C@H](C[C@@H](C)SC1CCCC1)NCCn1ccnc1 888098166 CBSLIQLVFRXLFQ-ZIAGYGMSSA-N 281.469 3.316 0 50 CGAA C=CC(=O)Nc1ccc(OCc2ccncc2)cc1C 1776003225 GUDDHNMWAHWRER-UHFFFAOYSA-N 268.316 3.094 0 50 CGAA COc1ccc(Cn2c(=O)cc(C)c3ccccc32)cc1 206445306 CZEXZFDJQUDFPF-UHFFFAOYSA-N 279.339 3.367 0 50 CGAA Cc1nccc(NC(=O)N2CCC[C@@H](C(C)C)CC2)n1 408352549 RKEZHYORMIUTKT-CYBMUJFWSA-N 276.384 3.075 0 50 CGAA Cc1noc(C)c1CCN[C@@H]1CC[C@@H](C)[C@@H](C)C1 221855870 LXGRXKJJWQACSE-UHIISALHSA-N 250.386 3.248 0 50 CGAA Cc1noc2ncnc(N[C@@H]3CCCc4c(O)cccc43)c12 192549641 RVXZGKCMOWEZJU-GFCCVEGCSA-N 296.330 3.121 0 50 CGAA COc1ccc(NC(=O)c2cscc2C)cc1O 195202027 WWSCHDZAJOKSHY-UHFFFAOYSA-N 263.318 3.023 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)NC12CCC(CC1)CC2 579799558 LCTQGMGQJMDBIL-UHFFFAOYSA-N 288.347 3.260 0 50 CGAA O=C(c1cocn1)N1CCC(c2cc3ccccc3[nH]2)CC1 729347423 HRSOEBOFYPOYBW-UHFFFAOYSA-N 295.342 3.176 0 50 CGAA C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)CCC(=O)O 237394122 BLAKYWAVHNBCBZ-MNOVXSKESA-N 269.772 3.239 0 50 CGAA CC[C@@H](NC(=O)[C@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 13330727 WJZKOCZHKJTMRM-HYXCCBOESA-N 291.435 3.277 0 50 CGAA COc1cccc(OCCOc2ccc(F)cc2)c1 15835978 YRUKZZHJRSEDKZ-UHFFFAOYSA-N 262.280 3.292 0 50 CGAA C[C@H]1CN(C(=O)CSc2ccc(Cl)cc2)C[C@H](C)O1 16579242 UYKIZJFVBMDDTF-QWRGUYRKSA-N 299.823 3.068 0 50 CGAA COc1ccc(-c2c(C)nn3c(=O)cc(C(C)C)[nH]c23)cc1 17879095 HJTVDOLOZYQYOW-UHFFFAOYSA-N 297.358 3.130 0 50 CGAA C[C@@H]1C[C@@H](n2ccnc2-c2ccc3c(ccn3C)c2)CCN1 1857732875 LDCWCINWHMNSDB-CJNGLKHVSA-N 294.402 3.355 0 50 CGAA COc1cc([C@@H](C)NC[C@@H](C)c2nccs2)ccn1 252488963 JCYQRLZKOKPNKB-GHMZBOCLSA-N 277.393 3.001 0 50 CGAA COc1ccc(OCc2nc3ccc(C)cc3[nH]2)cc1 5818392 VYYJBPZYTPWJOY-UHFFFAOYSA-N 268.316 3.459 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CNC(=O)NC[C@@H]2CCOC[C@H]2C)C1 661175263 WVXCITBYLLROMC-LEOABGAYSA-N 296.455 3.031 0 50 CGAA Cc1cc(NCc2c(C(C)C)nn(C)c2Cl)nc(C)n1 902169124 MIMQOBKZFVTRLE-UHFFFAOYSA-N 293.802 3.216 0 50 CGAA COc1cccc(C(=O)Nc2nccnc2C(C)C)c1C 906425333 FYDJKKAEJUIRJM-UHFFFAOYSA-N 285.347 3.169 0 50 CGAA C[C@H](N)[C@H]1CCCCN1C(=O)c1ccc2sccc2c1 262762129 QURREHYUOWPQQC-SMDDNHRTSA-N 288.416 3.243 0 50 CGAA Cc1cc(C(=O)O)c2cc(Br)ccc2n1 69061 QOTNALKWUMJLPS-UHFFFAOYSA-N 266.094 3.004 0 50 CGAA Cc1cc(C)c(NC(=O)CSc2nccn2C)c(C)c1 97425 JDMFRLWZLSJWGF-UHFFFAOYSA-N 289.404 3.076 0 50 CGAA COc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1 129344 VRBOHFJQUSWBCY-UHFFFAOYSA-N 270.332 3.014 0 50 CGAA Cc1ccc(C)c(OCC(=O)NCCc2ccccc2)c1C 144572 AJUMVOLQOOLDBZ-UHFFFAOYSA-N 297.398 3.350 0 50 CGAA O=C(CSc1ncnc2ccccc12)Nc1ccccc1 177352 JOAKSYDAXCQDEF-UHFFFAOYSA-N 295.367 3.361 0 50 CGAA COc1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 179809 SAIOQNDACXZXAI-KRWDZBQOSA-N 299.395 3.469 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2ccccc2O)cc1 310073 VXROYELJSRABMO-UHFFFAOYSA-N 284.359 3.491 0 50 CGAA COC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)cc1 463582 OJAXUQOQCGWPDG-UHFFFAOYSA-N 298.264 3.045 0 50 CGAA COc1ccc(CCNCc2ccccc2)cc1OC 1840072 YKCAEQUWYQHAPP-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 3548196 AYEOTKOOQZDYDP-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA O=C(Nc1cccc(F)c1)c1ccc(-n2cccn2)cc1 4838428 YQFITLFGUAGEIK-UHFFFAOYSA-N 281.290 3.264 0 50 CGAA C[C@@H](CNC[C@H]1CCCO1)COc1cccc(Cl)c1 4845421 CANACWMIUIUXRF-SWLSCSKDSA-N 283.799 3.124 0 50 CGAA CCCN(Cc1cccnc1)C(=O)c1ccc(C)cc1 55360022 USESFXAXGWGZPQ-UHFFFAOYSA-N 268.360 3.442 0 50 CGAA C[C@@H](Cc1ccccc1F)N(CCO)Cc1ccccc1 23280243 NDAPQZCPDGDFMJ-HNNXBMFYSA-N 287.378 3.251 0 50 CGAA CCc1nocc1CN(CCc1nccs1)C(C)C 351684383 GSMYGUTUWPPXDK-UHFFFAOYSA-N 279.409 3.147 0 50 CGAA CCCc1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1 229120447 MXQBIJUYUZPEEJ-VHSXEESVSA-N 291.317 3.357 0 50 CGAA Cc1ccc(-c2nnc(NC(=O)c3ccc[nH]3)s2)cc1 1506399025 WNHTXGOLRQAGNP-UHFFFAOYSA-N 284.344 3.094 0 50 CGAA Cc1cccc(SCC2(C)COC(=O)OC2)c1 408518760 YGGDOPVZNUCSEM-UHFFFAOYSA-N 252.335 3.260 0 50 CGAA OC[C@@H](Nc1nc(-c2ccccc2)ns1)c1ccccc1 124839510 OXIOFCHEUJLUTM-CQSZACIVSA-N 297.383 3.351 0 50 CGAA c1ccc2c(c1)sc1nnc(-c3ccncc3)n12 32593107 KLLIZGMQMRMNBG-UHFFFAOYSA-N 252.302 3.006 0 50 CGAA C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 33995790 GVDMJXQHPUYPHP-YRPNKDGESA-N 294.394 3.333 0 50 CGAA COc1cnc(NC(=O)c2ccccc2OC(C)C)s1 339212539 BQJUPEJRZJCBIZ-UHFFFAOYSA-N 292.360 3.191 0 50 CGAA c1ccc(CN2CCC(CCNc3ccncn3)CC2)cc1 91781692 BSGLBRNXHJNACR-UHFFFAOYSA-N 296.418 3.191 0 50 CGAA CN(C)CCOc1ccccc1-c1ccc(CN(C)C)cc1 96147798 BYYOJAYSWQIFKE-UHFFFAOYSA-N 298.430 3.356 0 50 CGAA C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1 95080276 XZHNWUGYLBANCU-GFCCVEGCSA-N 299.326 3.372 0 50 CGAA Cc1nc(C2CCCC2)nn1Cc1ccc(F)cc1 91636122 QCRIXIGOYDHWTF-UHFFFAOYSA-N 259.328 3.432 0 50 CGAA Cc1nc(N2CCCC2)nc(-c2ccccc2C(=O)O)c1C 534658806 NMDSQIQIQXFDPT-UHFFFAOYSA-N 297.358 3.059 0 50 CGAA COC(=O)c1ccc(-c2cc(Cl)cc(C(=O)O)c2)cc1 65351559 HPQJHVRZRNPIAV-UHFFFAOYSA-N 290.702 3.492 0 50 CGAA in-vitro COC(=O)C1(c2ccc(Br)cc2)CCCC1 66054904 KIYRMNOQZGCLMC-UHFFFAOYSA-N 283.165 3.434 0 50 CGAA in-vitro C[C@@H](O)CCCN[C@@H]1CCCCC1=C(Cl)Cl 1875273805 LFCWGQDZMNGLCY-MWLCHTKSSA-N 266.212 3.369 0 50 CGAA CN(C(=O)C[C@@H]1Cc2ccccc2N1)c1ccccc1 1875354528 HHJAJFIENIDNHV-AWEZNQCLSA-N 266.344 3.076 0 50 CGAA C=CC(=O)Nc1ccc2nc(C)c(C)nc2c1Cl 1776004643 NMJTUZVGGYTQOQ-UHFFFAOYSA-N 261.712 3.025 0 50 CGAA CCc1nn(C)cc1N[C@@H](C)c1ncc(C(C)(C)C)o1 274259788 YDWIOMWYTJVYLN-JTQLQIEISA-N 276.384 3.441 0 50 CGAA COC(=O)c1cccc(-c2cccc(C(=O)OC)c2F)c1 85477341 FYZOGABWLDEIDK-UHFFFAOYSA-N 288.274 3.066 0 50 CGAA in-vitro Cc1nocc1NC(=O)C[C@@H](C)Cc1cccc(F)c1 585127059 PDCJSOPIPACPMN-JTQLQIEISA-N 276.311 3.330 0 50 CGAA CN(Cc1csc2ccccc12)C(=O)CCc1cn[nH]c1 408524421 BGSBYKJGCOXRJN-UHFFFAOYSA-N 299.399 3.216 0 50 CGAA Cc1ccccc1C[C@H](C)NC(=O)c1cccc2cn[nH]c12 194209907 VNVHBRVSXWGCDW-ZDUSSCGKSA-N 293.370 3.232 0 50 CGAA Cc1cc(C)cc(C(=O)N2CC[C@H](c3ccccn3)C2)c1 798710840 LFHROZWVFQIMEL-HNNXBMFYSA-N 280.371 3.328 0 50 CGAA CN(Cc1cccc2cccnc12)C(=O)c1ccoc1 1506418117 QJOJQNUKOJQIDO-UHFFFAOYSA-N 266.300 3.100 0 50 CGAA CCOC(=O)Cc1csc(C2CCCCC2)n1 147440262 YPUXRZZXYYYTNZ-UHFFFAOYSA-N 253.367 3.296 0 50 CGAA Cc1cccc(OCC(=O)Nc2cccc(C(=O)O)c2C)c1 5059917 BRSCYTVANKQJMP-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA CCc1nn2c(O)cc(C)nc2c1-c1ccc(F)cc1 12115653 NPWSNXBKKLVKSU-UHFFFAOYSA-N 271.295 3.112 0 50 CGAA COc1cc(SC(C)C)c(OC)cc1C[C@H](C)N 13641754 BCWCXWKCQMBFBQ-JTQLQIEISA-N 269.410 3.094 0 50 CGAA in-vitro c1ccc(CNC[C@H]2OCCc3ccccc32)cc1 19606453 JCZOWAIOABSXSL-QGZVFWFLSA-N 253.345 3.090 0 50 CGAA biogenic FC(F)(F)[C@]1(c2c[nH]c3ccccc23)CCCN1 205466408 UKEAFAYLWOXNKP-GFCCVEGCSA-N 254.255 3.309 0 50 CGAA CCOc1ccc(CN2CCC(Cn3cccn3)CC2)cc1 155194249 CHUVBLNNTKOYIY-UHFFFAOYSA-N 299.418 3.194 0 50 CGAA Cc1ccc(-c2nccn2Cc2cnc3cnccn23)s1 1857714541 DANZQWDYWXOHFJ-UHFFFAOYSA-N 295.371 3.011 0 50 CGAA C[C@H]1CCN(C(=O)Nc2cccnn2)[C@@H](c2ccco2)C1 162402985 OBGVAVWTYSJHNA-NWDGAFQWSA-N 286.335 3.075 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2C[C@@H]21)c1c(F)cccc1Br 1875252423 ZLLURJRMNQJIPT-VHSKPIJISA-N 298.155 3.117 0 50 CGAA Cc1c(NC(=O)[C@H](CC(=O)O)CC(C)C)ccc(F)c1F 899788337 HWLRYBDCLJVKMM-JTQLQIEISA-N 299.317 3.349 0 50 CGAA Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O 68046 LLMBBGTWNBZVGS-UHFFFAOYSA-N 280.370 3.398 0 50 CGAA O=C(CSc1ccccc1)NCCc1ccccc1 379651 PDBFTFQYGKWVRB-UHFFFAOYSA-N 271.385 3.138 0 50 CGAA Cc1cccc(NC(=O)Nc2cc(F)ccc2F)n1 398451 MLRVXJNTAOLDDQ-UHFFFAOYSA-N 263.247 3.312 0 50 CGAA CC1CCN(CCOCCOc2ccccc2Cl)CC1 2955006 UGVYZCPITJHVIF-UHFFFAOYSA-N 297.826 3.467 0 50 CGAA CCCCNCCOCCOc1ccc(C)c(C)c1 2981069 PAFZROFBPDSFCT-UHFFFAOYSA-N 265.397 3.089 0 50 CGAA Cc1ccc2c(CC(=O)NCc3ccco3)coc2c1 6703391 GINJMDKMQDEKQH-UHFFFAOYSA-N 269.300 3.193 0 50 CGAA C[C@H](NC(=O)c1csc2c1CC[C@@H](C)C2)[C@@H]1CCCO1 6730218 RPKPPALGOYUFLI-SUNKGSAMSA-N 293.432 3.170 0 50 CGAA O=C(NCCc1ccccc1)Nc1ccc(F)cc1F 6741889 FPJXDTLVZUHLAC-UHFFFAOYSA-N 276.286 3.329 0 50 CGAA CCOC(=O)[C@@H](C)Sc1cccc(Br)c1 55306427 CEZVMRKEZMUWHD-MRVPVSSYSA-N 289.194 3.493 0 50 CGAA COc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1 8168250 QSJIWFMXYWKEFE-CYBMUJFWSA-N 269.344 3.229 0 50 CGAA COc1ccc(OC)c(NC(=O)c2cc(F)ccc2F)c1 8943476 VUXAXYVABLGRSS-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Cl)no1 9217004 ZDTKDGFCNZFUOT-MRVPVSSYSA-N 298.701 3.182 0 50 CGAA CCCC(=O)Nc1cccc(NC(=O)c2ccncc2)c1 9229986 GTKFKHUJJWVXOC-UHFFFAOYSA-N 283.331 3.073 0 50 CGAA COCCOc1cccc(NC(=O)c2ccccc2F)c1 10155287 SDKMUVOCBRMQAF-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA Fc1ccccc1-c1ccc(CNCC2CCNCC2)o1 10434736 BKKIDCVJJCQWKU-UHFFFAOYSA-N 288.366 3.175 0 50 CGAA Cc1cc(CN(C)CCCc2ccccc2Cl)n[nH]1 20109835 LCBDQOWNCKQYAJ-UHFFFAOYSA-N 277.799 3.436 0 50 CGAA FC(F)(F)c1cccc(N2CCCO[C@@H]3CCC[C@H]32)n1 230275171 YXGVFBQEEVAFKX-GHMZBOCLSA-N 286.297 3.248 0 50 CGAA Cc1cc(C)n(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)n1 275916 GKMXWVBYVZOWGB-LLVKDONJSA-N 278.739 3.261 0 50 CGAA CC[C@@H]1CN(C/C(C)=C/c2ccco2)CCN1C(C)C 65467199 CLDGWVZNMUUTOI-RBFDBLARSA-N 276.424 3.488 0 50 CGAA O=C(c1c(-n2cccc2)sc2c1CCC2)N1CCCC1 36359457 ICASCPMVHZUEMT-UHFFFAOYSA-N 286.400 3.264 0 50 CGAA CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 2004091 RMOGWMIKYWRTKW-UONOGXRCSA-N 293.798 3.122 0 50 CGAA biogenic,in-vitro CCCC(=O)Nc1ccc(-c2cccc(O)c2)cn1 32590339 BGVZATWBROQYRV-UHFFFAOYSA-N 256.305 3.193 0 50 CGAA CN(C)C(=O)N1Cc2ccccc2C[C@H]1c1ccccc1 174656268 GCOBBUBWTZAWMV-KRWDZBQOSA-N 280.371 3.468 0 50 CGAA c1coc(CN[C@@H]2CCCN(C3Cc4ccccc4C3)C2)c1 39466721 JFEMCXQHGFPPDW-QGZVFWFLSA-N 296.414 3.001 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)Nc3c(C)noc3C)C[C@@H]2C1 72131740 DYZOAHVYYUNHRY-OLZOCXBDSA-N 275.352 3.111 0 50 CGAA C[C@H](N[C@H]1CCCCC[C@H]1C(N)=O)c1cccc(Cl)c1 242389506 ZXTJZFVDUSQHNH-GLQYFDAESA-N 294.826 3.425 0 50 CGAA Cc1cnc2nc(-c3ccccc3OC(C)C)cnc2n1 426387589 CDBAPGILVAWAQU-UHFFFAOYSA-N 280.331 3.182 0 50 CGAA COC(=O)c1ccc(-c2cc(OC)cc(OC)c2)cc1F 97757275 ZKMDDCXLUWIZTD-UHFFFAOYSA-N 290.290 3.297 0 50 CGAA Cc1nc(-c2ccc(C(=O)O)cc2)c2sccc2n1 1236053522 BYZGVJLNTYJPAV-UHFFFAOYSA-N 270.313 3.365 0 50 CGAA Cc1cc(CC(=O)N2CCC[C@@](C)(c3ccccc3)C2)on1 91657326 YJTNCWMPZZUHCU-GOSISDBHSA-N 298.386 3.106 0 50 CGAA COCc1cc(N[C@H]2CCCc3ccccc32)ncn1 95363892 IZROQXXMEAPKDR-HNNXBMFYSA-N 269.348 3.113 0 50 CGAA CCCCNC[C@@H]1COc2c(Cl)ccc(C)c2C1=O 96026868 FRVZGBFVDGWNRB-LLVKDONJSA-N 281.783 3.229 0 50 CGAA Cc1cc([C@@H](C)NC(=O)c2cc(C(=O)O)co2)c(C)s1 183330437 RURNFVFFQIHSJY-MRVPVSSYSA-N 293.344 3.147 0 50 CGAA O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CC[C@H]1c1ccc(Cl)cc1 257365476 BFMBURDGXRZWGE-CBBWQLFWSA-N 291.778 3.181 0 50 CGAA Cc1nc(N)sc1-c1ccn(CCc2cccs2)n1 299765392 GDHSEBSDDSMDKR-UHFFFAOYSA-N 290.417 3.201 0 50 CGAA CC(C)(O)Cn1ncnc1[C@@H](c1ccccc1)C1CCCC1 821528871 CEQOXVAWLXWGNE-INIZCTEOSA-N 299.418 3.371 0 50 CGAA CC/C=C/CC(=O)N[C@@H](C)c1nc2ccc(C)cc2[nH]1 584893990 VQJBFGIMGFIXDO-FYJFLYSWSA-N 271.364 3.405 0 50 CGAA COCCc1nc([C@H](C)Oc2ccc(Cl)cc2C)n[nH]1 670439352 IDVUTXGCUIMDKH-JTQLQIEISA-N 295.770 3.095 0 50 CGAA Oc1nccc2c(F)cc(-c3ccnn3CC3CC3)cc12 1875374401 OIPXNVASDUOYHU-UHFFFAOYSA-N 283.306 3.353 0 50 CGAA c1ccc(CC2(c3nnc(-c4nccs4)o3)CC2)cc1 1875275582 YLZDOXVGISDGSC-UHFFFAOYSA-N 283.356 3.467 0 50 CGAA C[C@H](NCCn1c(=O)oc2ccccc21)C1=CCCCC1 952978186 XQPQCQDSSVNZIC-ZDUSSCGKSA-N 286.375 3.073 0 50 CGAA Cc1ccsc1CN(C)C(=O)c1cccs1 47531802 ZAESYYDXQUHNNJ-UHFFFAOYSA-N 251.376 3.390 0 50 CGAA COC(=O)c1cc(Br)cc(C(F)(F)F)c1 38537098 CHJZZYDOCDJKFY-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro Clc1cccc(C2(N[C@H]3CCSC3)CC2)c1 390772750 XKUSVHHGPXAUPG-LBPRGKRZSA-N 253.798 3.424 0 50 CGAA CCO[C@H]1C[C@H](N(C)C(=O)NC2CCCC2)C12CCCC2 170637372 GLOTWGKYFYLAEU-GJZGRUSLSA-N 294.439 3.308 0 50 CGAA c1ccc(-c2n[nH]cc2-c2nnc(-c3ccncc3)o2)cc1 170637967 NKPUOOQHZUWBTJ-UHFFFAOYSA-N 289.298 3.189 0 50 CGAA C[C@H](CO)c1ccc(-c2cccc(C(=O)O)c2)cc1 574521938 NYMBMGDLSDYUFO-LLVKDONJSA-N 256.301 3.148 0 50 CGAA Fc1ccccc1OC1CCN(Cc2ccoc2)CC1 1506406420 IHKCHURWVPWXEK-UHFFFAOYSA-N 275.323 3.462 0 50 CGAA CCc1nc(C)c(NC(=O)c2cc(F)ccc2OC)s1 225419697 DEWFFBCQLNWXKF-UHFFFAOYSA-N 294.351 3.414 0 50 CGAA Cc1cc(CN(C)C[C@@H]2CCOC(C)(C)C2)ccn1 215687135 IGUWCMIRPNCSNX-OAHLLOKOSA-N 262.397 3.027 0 50 CGAA NC(=O)/C=C\c1ccccc1OCc1ccc(Cl)cc1 1772491387 TYVGSWWYJUQFHM-YFHOEESVSA-N 287.746 3.418 0 50 CGAA Cc1nnc(-c2ccc(O)c(OC(F)(F)F)c2)s1 1772815585 OSHJRFRTRCGTEP-UHFFFAOYSA-N 276.239 3.118 0 50 CGAA COc1ccc(CN[C@H](C)Cc2ccc(OC)cc2)cc1 16663290 UMWAIMIXDOXPSI-CQSZACIVSA-N 285.387 3.425 0 50 CGAA Cc1ccccc1CN1CCN(Cc2cccc(F)c2)CC1 19360146 INLHJNNMWIKBSI-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA Cc1cc([C@H]2CCCCN2Cc2cccc3ccnn23)no1 1857671684 XFHNALXYACACPW-QGZVFWFLSA-N 296.374 3.358 0 50 CGAA CCn1c([C@H](O)c2ccccc2)nc2ccccc21 227949 ACHLTXLLMBIWDG-OAHLLOKOSA-N 252.317 3.138 0 50 CGAA CC(C)Cc1ccc(-c2noc(-c3ccco3)n2)c(O)n1 904234268 HSSLQDFGZAYLBJ-UHFFFAOYSA-N 285.303 3.296 0 50 CGAA C[C@H](NC(=O)c1cc(F)ccc1F)c1ccccc1 16626030 SGZVSUOZIULPEM-JTQLQIEISA-N 261.271 3.456 0 50 CGAA COc1cc(NC(=O)c2cccs2)cc(OC)c1OC 4740659 HKLDDIMCALZRFN-UHFFFAOYSA-N 293.344 3.026 0 50 CGAA O=C(CCc1ccc(O)cc1)N1CCC[C@H]1C1CCC1 274270146 WPOLNBQNHYAVFA-INIZCTEOSA-N 273.376 3.116 0 50 CGAA CN(Cc1csc(-c2cccs2)n1)C[C@H]1CCOC1 72478641 CBWPHBJRVYHWFX-LLVKDONJSA-N 294.445 3.340 0 50 CGAA C(=C/c1cnc(-c2ccco2)s1)\c1cnccn1 2325854827 WYTRMCHUVQBUOF-ONEGZZNKSA-N 255.302 3.364 0 50 CGAA CCN1CCN=C1NCc1cccc(Oc2ccccc2)c1 2325863998 CUFKEEKKGTVCRG-UHFFFAOYSA-N 295.386 3.260 0 50 CGAA Cc1csc(NC(=O)Nc2ccc(F)cc2)n1 137536 FXJDSINQGCBGFE-UHFFFAOYSA-N 251.286 3.235 0 50 CGAA Cc1nc2c(=O)oc3ccccc3c2n1-c1ccccc1 258909 QEILFVKVBAOMAK-UHFFFAOYSA-N 276.295 3.440 0 50 CGAA CC(=O)c1c(C(C)=O)c(C)n(CC(=O)c2ccccc2)c1C 313634 BPIXWEARKBFEIP-UHFFFAOYSA-N 297.354 3.393 0 50 CGAA COc1ccccc1CNC(=O)Cc1ccc(Cl)cc1 441898 UEFMHAOGNITELQ-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA CC1CCN(C(=O)c2ccc(Cl)c(F)c2F)CC1 1118225 CRVBECRFCMUKGO-UHFFFAOYSA-N 273.710 3.490 0 50 CGAA O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 1734297 POJLWVWXBAHGGO-OAHLLOKOSA-N 299.326 3.129 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)Nc2ccccc2)c1 6034017 ILTDNCNKHPKFAM-UHFFFAOYSA-N 284.315 3.426 0 50 CGAA COc1ccccc1CC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101778916 ZLVPZZDGZQTOML-YXWQFLTLSA-N 287.403 3.179 0 50 CGAA Cc1nc(C(=O)Nc2ccc(C)c(Cl)c2)co1 22538134 DRCILKJOMYZTPC-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA c1ccc(-c2ncn(C[C@@H]3CCCO3)c2-c2ncc[nH]2)cc1 67587964 QWEUFFNSQYBQTJ-AWEZNQCLSA-N 294.358 3.119 0 50 CGAA COc1ccc(-c2cnc3ccccc3c2)cc1CO 65372554 RYRLIIOETKLSEG-UHFFFAOYSA-N 265.312 3.403 0 50 CGAA CCc1cc(CN(C)Cc2ccc(C(C)=O)cc2)on1 67674029 TZQGHXRISFYUBP-UHFFFAOYSA-N 272.348 3.072 0 50 CGAA COc1ccc(OC)c(-c2cc(=O)c3ccccc3o2)c1 396608 YVAMPWXEJCQAJJ-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic O=C(NCc1cccnc1)c1cccc(C(F)(F)F)c1 1052179 JYSGFMAMKCAGON-UHFFFAOYSA-N 280.249 3.030 0 50 CGAA Cc1csc(CN[C@@H](C)c2nc(C3CCCC3)no2)n1 173857975 PFDIVKFVXUIITA-JTQLQIEISA-N 292.408 3.343 0 50 CGAA CN(C)Cc1ccccc1Cn1ccnc1-c1ccncc1 72463037 RSURCTVRCTVLRJ-UHFFFAOYSA-N 292.386 3.055 0 50 CGAA O=C1CC[C@@H](c2nc(-c3ccccc3Cl)no2)C1 32517814 XNAFJNZTARAVKW-MRVPVSSYSA-N 262.696 3.227 0 50 CGAA CS[C@@H]1CC[C@@H](NC(=O)c2c(F)ccc(F)c2F)C1 126710007 XHJHSLWTRCAELC-HTQZYQBOSA-N 289.322 3.118 0 50 CGAA Cc1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)cnc1N 32516138 VOOZMBUIGFDPFS-AWEZNQCLSA-N 297.402 3.032 0 50 CGAA O=C(c1cc(C2CC2)on1)N1C[C@H]2CCCCCC[C@@H]21 241124140 JFXAVAUIZLWAPQ-OCCSQVGLSA-N 274.364 3.347 0 50 CGAA C[C@H](C1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1)N1CCCC1 32541255 ULCJTPCGKIPWRJ-FPAYPSAMSA-N 288.479 3.395 0 50 CGAA CS[C@@H]1CC[C@H](N[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)C1 245289686 DLQYWZAKCHXTPJ-MRTXSQPYSA-N 269.454 3.064 0 50 CGAA Cc1ccsc1C(=O)Nc1cccc(OCC(F)F)n1 133208951 XBPRJMHHSVFPHH-UHFFFAOYSA-N 298.314 3.348 0 50 CGAA CCOC1CC(c2nc(Cc3ccccc3C)no2)C1 287402072 QWZRCLQQSRQUIW-UHFFFAOYSA-N 272.348 3.251 0 50 CGAA O=C(N[C@H]1CC12CCCCC2)c1ccnc2ccncc12 288302246 DTHNEIOGZJRRHY-HNNXBMFYSA-N 281.359 3.082 0 50 CGAA Cc1ccc2ncc(CN[C@@H]3CCC[C@@H]3CCO)cc2c1 411654237 XIAQNAZUSSTQOD-NVXWUHKLSA-N 284.403 3.184 0 50 CGAA CCOc1cc(C=O)cc(OCC)c1-n1cccc1 44857637 OHQYXBAZSGBEJO-UHFFFAOYSA-N 259.305 3.087 0 50 CGAA Cc1cncc(/C=C/C(=O)N2CCc3c(C)cccc3C2)c1 178579302 HLUYTCLZTYJZFU-VOTSOKGWSA-N 292.382 3.297 0 50 CGAA CCN(CC)C[C@H]1CCCN1C[C@H]1CC=CCC1 199291445 LXIBBZUOSYLDLU-JKSUJKDBSA-N 250.430 3.149 0 50 CGAA Cc1ccsc1CN(C(=O)[C@@H](C)n1ccnc1)C1CC1 426397328 CKRTXQFRINTTSB-GFCCVEGCSA-N 289.404 3.005 0 50 CGAA C[C@@H]1CN(c2nc(-c3ccc(F)cc3)cs2)C[C@]1(C)O 92096526 ZKPUGPZOXQFPAP-BMIGLBTASA-N 292.379 3.156 0 50 CGAA Cc1nc(N[C@@H](c2nccn2C)C2CC2)c2sccc2n1 91782366 WJHZMLMBVGQQPK-GFCCVEGCSA-N 299.403 3.296 0 50 CGAA CCCCn1nc(C)nc1-c1ccc(COC)s1 96148289 MSJPWWDSRYTIOU-UHFFFAOYSA-N 265.382 3.262 0 50 CGAA CC(C)c1cc(CN(C)CCCc2cccnc2)no1 244678464 IDNKJHINRKVCQL-UHFFFAOYSA-N 273.380 3.258 0 50 CGAA Cc1nc([C@@H](C)N(C)Cc2cncn2C2CC2)c(C)s1 244646871 GQNLEHZPVUAPFA-SNVBAGLBSA-N 290.436 3.484 0 50 CGAA COC(OC)c1cc(F)c(Br)cc1F 575442757 VRFHGUNKMUCWNI-UHFFFAOYSA-N 267.069 3.019 0 50 CGAA Cc1ccc(-c2nncn2C)cc1[C@]12CCC[C@H]1C2 1875304599 OUZYLCZPKHIJRY-BBRMVZONSA-N 253.349 3.232 0 50 CGAA CCCN(Cc1cnc(OC)nc1)Cc1ccccc1F 952871730 CSCXWTMCYSIKSQ-UHFFFAOYSA-N 289.354 3.037 0 50 CGAA Clc1ccc(CN2CC[C@H](c3ncccn3)C2)cc1 1473832949 HNAPMDGDZAGLHR-ZDUSSCGKSA-N 273.767 3.120 0 50 CGAA CN1CCC(NC(=O)Nc2cccc(C(C)(F)F)c2)CC1 186982884 DRJXFORFTJJMLC-UHFFFAOYSA-N 297.349 3.014 0 50 CGAA Cc1cc(N2CCN(CC3CC3)CC2)c2cc(F)ccc2n1 301677309 QLFGFKZKTIJDRL-UHFFFAOYSA-N 299.393 3.214 0 50 CGAA COc1ccc(CCN[C@@H](C)c2nccs2)cc1OC 86507612 BIUSPDYTUJJSKD-NSHDSACASA-N 292.404 3.054 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)C[C@H](C)c1ccccc1 1506396366 DMESLPQHSBLRTJ-LBPRGKRZSA-N 285.391 3.423 0 50 CGAA O=C(O)/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1 38676 QBYWTLIASGXCDV-ZHACJKMWSA-N 282.299 3.010 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CN1CCCCC1 207246387 UGFKGDCZWPHAQX-TVFCKZIOSA-N 297.483 3.311 0 50 CGAA biogenic O=C(Cc1cc(F)ccc1O)N1CCC[C@@H]1c1ccccc1 1614994321 FVOVOIUFYNHIIF-MRXNPFEDSA-N 299.345 3.438 0 50 CGAA Oc1ccc(I)c2ccccc12 34418066 OETOATKYKFWHOL-UHFFFAOYSA-N 270.069 3.150 0 50 CGAA in-vitro Cc1cc(O)c(Cl)cc1-c1nc(C(F)(F)F)nn1C 1772812177 DEQCAJPBWMGULK-UHFFFAOYSA-N 291.660 3.168 0 50 CGAA CCC(=O)Nc1ccc(OC(=O)c2ccccc2)cc1 12137963 FOZBRYFPVBESRH-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C)CC1 15073809 AYDJPSOWJROTCR-UHFFFAOYSA-N 295.810 3.158 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)c2c(F)cccc2F)C1 16246812 XIWWYNKHCBXEGY-AOOOYVTPSA-N 253.292 3.083 0 50 CGAA COc1cccc(SCC(=O)N[C@H]2C=CCCC2)c1 157661048 IRCMAEVLKNRRSG-LBPRGKRZSA-N 277.389 3.012 0 50 CGAA O=C(CSc1ccc(C(=O)O)cc1)Nc1ccccc1 19405879 ILFSBNZUNWWJOF-UHFFFAOYSA-N 287.340 3.116 0 50 CGAA Cc1cc(Cl)c(C(=O)N2CCC[C@@H]2CC(=O)O)cc1C 262893831 IBOFGIGMHWCAHI-LLVKDONJSA-N 295.766 3.036 0 50 CGAA COc1nscc1-c1ccc(CC[C@@H](C)N)cc1 911595289 CMORYKABTGOOMH-SNVBAGLBSA-N 262.378 3.099 0 50 CGAA Cc1cccnc1N1CCN([C@@H]2CCC(C)(C)C2)CC1 1258602263 KWLXJAKMRBCYFU-OAHLLOKOSA-N 273.424 3.091 0 50 CGAA CN1CCC(N(C)Cc2c(F)cccc2Cl)CC1 278862 KYCXLDNIRPXWKB-UHFFFAOYSA-N 270.779 3.005 0 50 CGAA Cc1cc(Cl)ccc1NC(=O)CN1CCCCC1 6703251 GXMVMOUMUXWTDZ-UHFFFAOYSA-N 266.772 3.073 0 50 CGAA Clc1ccc(N2CCN(Cc3ccoc3)CC2)cc1 55543872 JTKUJCDEUBMDCM-UHFFFAOYSA-N 276.767 3.255 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)Cc2ccccc2)cc1 295668 ZRFXFFHRXWLGJB-CQSZACIVSA-N 253.345 3.415 0 50 CGAA CCOc1ccc([C@@H](C)NC(=O)C2CCCC2)cc1 307091 PGIDAWQMAJOYQJ-GFCCVEGCSA-N 261.365 3.453 0 50 CGAA Cn1ccnc1SCC(=O)Nc1ccc2ccccc2c1 308458 NANYXLFYMGXFIW-UHFFFAOYSA-N 297.383 3.304 0 50 CGAA CC(C)Oc1ccc(C(=O)Nc2cccnc2)cc1 341336 QDYBKXCOLYGJBZ-UHFFFAOYSA-N 256.305 3.121 0 50 CGAA Cc1cc(Cl)ccc1OC[C@H](O)CN1CCC(C)CC1 350528 WGGVSJLOKWPXEY-OAHLLOKOSA-N 297.826 3.120 0 50 CGAA COc1ccc(NC(=O)COc2ccccc2)cc1Cl 365671 JGPSDQIGZRXNDV-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)[C@H]1C[C@@H]1c1ccccc1 368934 XSIZKMVNFSTJAG-OLZOCXBDSA-N 277.327 3.305 0 50 CGAA COc1ccc(NC(=O)CCc2ccc(C)o2)cc1 376922 GXQAHRZJKOGVJL-UHFFFAOYSA-N 259.305 3.168 0 50 CGAA O=C(CCCOc1ccccc1)Nc1cccc(C(=O)O)c1 1748073 VZVDIZUJFCVWHP-UHFFFAOYSA-N 299.326 3.183 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc2c(c1)CCCC2 4788625 FVLIFPAJCPBKFM-CVEARBPZSA-N 299.370 3.171 0 50 CGAA CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1 4837640 VORSPIWDEWUVCK-DTQAZKPQSA-N 295.338 3.021 0 50 CGAA C/C(=C\C(=O)Nc1ccc(O)cc1C(=O)O)c1ccccc1 4845702 QCAMQSRRLTWHQC-PKNBQFBNSA-N 297.310 3.132 0 50 CGAA Cc1cc(NC(=O)c2ccc(F)cc2Cl)no1 6725760 REDIRLKPZGFUKH-UHFFFAOYSA-N 254.648 3.028 0 50 CGAA CC[C@@H](C)CCC(=O)N1CCN(C)c2ccccc2C1 352420267 AUYJUCQNYMPEIY-CQSZACIVSA-N 274.408 3.291 0 50 CGAA Fc1ccc(F)c(C2=NO[C@H](c3nc(C4CC4)no3)C2)c1 113713185 CAFCAAQAMRKCGZ-LBPRGKRZSA-N 291.257 3.091 0 50 CGAA COc1cc(CCNCc2cc(F)ccc2F)ccc1O 114770331 WGFDXUNUFPJBOF-UHFFFAOYSA-N 293.313 3.011 0 50 CGAA Cc1cc(NCC2(C)COC2)cnc1N1CCCC[C@@H]1C 352736365 LTFOONXOXNBZDR-AWEZNQCLSA-N 289.423 3.217 0 50 CGAA c1ccc2c(-c3nc(-c4ccsc4)no3)n[nH]c2c1 20202875 KGKKGLDRRKMQJW-UHFFFAOYSA-N 268.301 3.341 0 50 CGAA CCOC(=O)c1sc(NCCc2ccccc2)nc1C 1017431 YPTWUPQYIZLQMV-UHFFFAOYSA-N 290.388 3.283 0 50 CGAA CC[C@H](O)Cn1cnc(-c2ccccc2)c1C1CC1 65395942 AUYRNWPTEBUVIS-AWEZNQCLSA-N 256.349 3.198 0 50 CGAA Cc1nn(-c2ncccc2Cl)c(C)c1Br 38537534 NQBZZGUNOMEMSG-UHFFFAOYSA-N 286.560 3.300 0 50 CGAA in-vitro Cc1cccn2cc(COc3ccc(C=O)cc3)nc12 39947589 CBGJECVVIDDPSJ-UHFFFAOYSA-N 266.300 3.034 0 50 CGAA in-vitro Cc1cnccc1N1CCC(Oc2ccccc2)CC1 378011825 XOWYGQUQPOVXCV-UHFFFAOYSA-N 268.360 3.438 0 50 CGAA CCN(Cc1nccn1C)C[C@H](C)c1ccccc1 216401924 LYNWIMGSDDOKRE-AWEZNQCLSA-N 257.381 3.046 0 50 CGAA CCC1CN(C(=O)c2csc(-c3ccc(C)o3)n2)C1 335080252 WNMOOWFVODGRCQ-UHFFFAOYSA-N 276.361 3.194 0 50 CGAA CCC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C(C)C)CN1 223762263 KXCTZCCROVMVMI-IAGOWNOFSA-N 278.415 3.424 0 50 CGAA COc1ccc(-c2ccc(C(C)C)nn2)c(OC)c1OC 426662326 SUILYXLWXIUKAO-UHFFFAOYSA-N 288.347 3.293 0 50 CGAA CC(=O)Nc1cc(C(=O)O)ccc1Nc1ccccc1 45795917 CBMIIHVBLKDQFM-UHFFFAOYSA-N 270.288 3.087 0 50 CGAA CNc1nc(C)cc(-c2cccc([C@H](C)N(C)C)c2)n1 97660488 FUWXDZKMKCITKX-LBPRGKRZSA-N 270.380 3.116 0 50 CGAA COC(=O)Cc1cccc(-c2ccc(F)cc2OC)c1 97757181 KNMVYEMRIFWCEJ-UHFFFAOYSA-N 274.291 3.217 0 50 CGAA Cc1ccc2[nH]c(C(=O)NCCc3cscn3)c(C)c2c1 91390997 QDVINGQVFNBEAU-UHFFFAOYSA-N 299.399 3.214 0 50 CGAA Cc1ccc(-c2ccc(N3CCOCC3)cc2)cc1 230449993 RBSQWTRDEOLBLZ-UHFFFAOYSA-N 253.345 3.499 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(F)cc1F 250742598 GLNPKUJYMURBAP-VQISRLSMSA-N 295.329 3.183 0 50 CGAA c1ccc([C@H]2CN(Cc3ccc4c(c3)CCO4)CCO2)cc1 349789766 FXDVHVZJRQODNC-LJQANCHMSA-N 295.382 3.195 0 50 CGAA CC(C)C(=O)[C@@H]1[C@H](C(C)C)CCN1C(=O)OC(C)(C)C 261361164 VEFRSVPBQSYPFT-STQMWFEESA-N 283.412 3.493 0 50 CGAA Cc1cc(C)c(CNC2CCN(Cc3ccco3)CC2)cn1 825276628 HYXLJELQJRIWKE-UHFFFAOYSA-N 299.418 3.046 0 50 CGAA CN1C[C@@H]2CCC[C@H]1CN(Cc1sccc1Cl)C2 670457450 KPHJHNBCMSZSDU-RYUDHWBXSA-N 284.856 3.318 0 50 CGAA Cc1noc(C)c1CN(C)Cc1ccnc2ccccc12 670435032 JRCCTPZDSWKCAN-UHFFFAOYSA-N 281.359 3.472 0 50 CGAA COC(=O)c1cc(Br)cc(OCC(C)C)c1 65337048 ILWDNEOAPBNDPA-UHFFFAOYSA-N 287.153 3.271 0 50 CGAA in-vitro CCn1ncc(NC(=O)Cc2cc(C)ccc2C)c1C 874818825 WXHDQKFFVRXODB-UHFFFAOYSA-N 271.364 3.009 0 50 CGAA Fc1ccc2ncnc(NC(C3CC3)C3CC3)c2c1 301516537 JXGDLZFMDKWOEM-UHFFFAOYSA-N 257.312 3.369 0 50 CGAA CC(C)(C)c1ccncc1CNC(=O)c1ncoc1C1CC1 412564050 NJPJMVJZOJWWAL-UHFFFAOYSA-N 299.374 3.175 0 50 CGAA CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O)cc1F 639410629 VWOIHMRMTYCHFA-OAHLLOKOSA-N 286.306 3.118 0 50 CGAA Brc1ccc(O[C@@H]2CCCCO2)cc1 403228 MXDQGXMBJCGRCB-LLVKDONJSA-N 257.127 3.355 0 50 CGAA in-vitro Cc1ccsc1-c1nnc(NCc2ccco2)o1 225583805 NLZSXJAFQJODIQ-UHFFFAOYSA-N 261.306 3.312 0 50 CGAA Cc1cc(NC(=O)c2ccc(C(C)C)nc2)ccn1 154659404 IDXBZCMUOMHJRI-UHFFFAOYSA-N 255.321 3.161 0 50 CGAA Sc1nnc(COc2ccccc2)n1Cc1ccccc1 5731443 UBSDNTVPHQQNPN-UHFFFAOYSA-N 297.383 3.194 0 50 CGAA O=c1[nH]c2cc(Cl)c(Cl)cc2nc1C(F)(F)F 12336297 LKTKENZRCHBOSF-UHFFFAOYSA-N 283.036 3.249 0 50 CGAA O=S(=O)(Cc1ccccc1F)Nc1ccc(Cl)cc1 16579829 AGNRSHLRNWRWFE-UHFFFAOYSA-N 299.754 3.421 0 50 CGAA COc1cccc(CO[C@@H](C)Cc2ncc[nH]2)c1Cl 657255518 JFVGTLAHFFZNAM-JTQLQIEISA-N 280.755 3.220 0 50 CGAA Oc1ccc(-c2nccn2[C@H]2CCCN3CCC[C@@H]23)cc1 1875244412 JEPFODZKWCAQGU-HOTGVXAUSA-N 283.375 3.055 0 50 CGAA COc1ccc(Br)c(Br)c1 2545246 NTZLWIFNHUJNJS-UHFFFAOYSA-N 265.932 3.220 0 50 CGAA in-vitro Cc1nnc(CN[C@H]2CCCC[C@@H]2Cc2ccccc2)n1C 119054135 MOPNOADIDKIPBU-SJORKVTESA-N 298.434 3.015 0 50 CGAA c1ccc(CN2CCC(c3nc(C4CC4)no3)CC2)cc1 264560065 AACGDCKDKXENPB-UHFFFAOYSA-N 283.375 3.327 0 50 CGAA C[C@H](NC(=O)c1cnc(NC2CC2)s1)c1ccsc1 908035311 KJHCFRZVRVFPEX-QMMMGPOBSA-N 293.417 3.270 0 50 CGAA C=CC(=O)Nc1cccc(-c2cn3c(n2)CCCC3)c1 848978961 DXTPQVBLYWMBOY-UHFFFAOYSA-N 267.332 3.011 0 50 CGAA O=C(c1ccc(F)c2occc12)N1CCC[C@@H]1c1ncc[nH]1 935206282 BBVNRIQAKITEMM-CYBMUJFWSA-N 299.305 3.272 0 50 CGAA Clc1cccc(-c2cc(CNC3CCOCC3)on2)c1 584900427 MUMXKUCZUBHHHW-UHFFFAOYSA-N 292.766 3.264 0 50 CGAA C[C@@H](c1ccc(C(=O)O)o1)N1CC=C(C(F)(F)F)CC1 382506065 XCLWQKSKHITLCI-QMMMGPOBSA-N 289.253 3.233 0 50 CGAA Brc1ccc(-c2nc(-c3ccncc3)no2)o1 462259 VCDUKXVPUCPRSI-UHFFFAOYSA-N 292.092 3.154 0 50 CGAA CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 30184 HONCWUVXYYRGOG-UHFFFAOYSA-N 285.299 3.066 0 50 CGAA biogenic,in-vitro O=C(COc1ccc(Cl)cc1)Nc1ccccc1F 256814 KYFYLSGGDIPTTB-UHFFFAOYSA-N 279.698 3.497 0 50 CGAA c1cc2c(cc1CNC1C3CC4CC(C3)CC1C4)OCO2 279967 YRKZXAZWVZCNQZ-UHFFFAOYSA-N 285.387 3.330 0 50 CGAA CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1 308701 AIUANKMZAOTVOM-UHFFFAOYSA-N 276.361 3.006 0 50 CGAA Cc1ccc(CC(=O)N2CCc3ccccc32)cc1 466703 ZLFKXWBMAZHFHG-UHFFFAOYSA-N 251.329 3.127 0 50 CGAA CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C 2472507 HBCKHAOPSQZJIE-UHFFFAOYSA-N 295.342 3.190 0 50 CGAA CCOc1ccc(C(=O)NCCCc2ccccc2)cc1 2774552 LEKTWXJJJVXQRG-UHFFFAOYSA-N 283.371 3.448 0 50 CGAA c1ccc2cc(OCCOCCN3CCCC3)ccc2c1 2896196 JNWAPCXZCMFYQB-UHFFFAOYSA-N 285.387 3.331 0 50 CGAA CCOc1cc2[nH]c(C(=O)O)cc2c2ccccc12 4234968 RSYHKVVJGBIYLK-UHFFFAOYSA-N 255.273 3.418 0 50 CGAA CCOc1cccc(CNCc2ccc(C(=O)O)cc2)c1 4657669 FFZONCWBEXDYEN-UHFFFAOYSA-N 285.343 3.073 0 50 CGAA c1cc(Nc2cccc3nccnc23)c2nccnc2c1 4818861 MKQHDMUULHTBSD-UHFFFAOYSA-N 273.299 3.317 0 50 CGAA O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccncc1 6697937 XCLKHFIYRJPABE-UHFFFAOYSA-N 298.733 3.173 0 50 CGAA CC(C)(C)OC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O 6882665 PVYGHRWCXWTYGS-OLZOCXBDSA-N 297.395 3.277 0 50 CGAA Fc1cccnc1NC1CCN(CCc2ccccc2)CC1 176835321 FQYDKIRRWMENLD-UHFFFAOYSA-N 299.393 3.340 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 105231298 RHFXGQIGRWFLRW-JYUVMHLFSA-N 271.360 3.013 0 50 CGAA Cc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 55291885 ZXDVGZAGBNKESX-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA c1ccc(CN2CC[C@@H]3Nc4ccccc4[C@H]3C2)cc1 306583212 DAFWBWMYCWYNEC-AEFFLSMTSA-N 264.372 3.470 0 50 CGAA Cc1nc[nH]c1CN1CCC[C@H](c2nc3ccccc3o2)C1 67894762 SWJOLOJJQABUGF-ZDUSSCGKSA-N 296.374 3.239 0 50 CGAA Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 148123680 FZMPPMZHFRCRJA-UHFFFAOYSA-N 266.300 3.066 0 50 CGAA CCOc1cccc(CNC(=O)Nc2ccccc2)c1 30861545 ODJQGZKVFCIOGE-UHFFFAOYSA-N 270.332 3.407 0 50 CGAA COc1ccc(OC)c(C(=O)c2oc3ccccc3c2N)c1 54952 ARHUJNXFYFGBRX-UHFFFAOYSA-N 297.310 3.263 0 50 CGAA CC(=O)c1sc(NC(=O)c2ccc(F)cc2)nc1C 193502 NDWKZPSRLNGTOA-UHFFFAOYSA-N 278.308 3.046 0 50 CGAA O=C(Nc1ccc(Cl)cc1)N[C@H](CO)c1ccccc1 1392978 IYXAZRJZGFAGHR-CQSZACIVSA-N 290.750 3.195 0 50 CGAA CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)c1ccno1 4091941 DQKGUXBCTGZBCX-JTQLQIEISA-N 297.713 3.357 0 50 CGAA COc1cccc(C2(NC(=O)c3cc4occc4[nH]3)CC2)c1 153670391 JEDDYJLRMDCFSW-UHFFFAOYSA-N 296.326 3.189 0 50 CGAA Cc1n[nH]c(=S)n1-c1ccc(Br)cc1 6402020 BAMXGISXLOHTIM-UHFFFAOYSA-N 270.155 3.001 0 50 CGAA CCOc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1 6698195 ZOIZKDTYLJOHIP-UHFFFAOYSA-N 281.315 3.214 0 50 CGAA C[C@@H](Sc1cc(C(F)(F)F)cc(Cl)n1)C(=O)O 43179067 QOQBZPRBKXNYEU-SCSAIBSYSA-N 285.674 3.319 0 50 CGAA in-vitro C[C@@H](c1ccncn1)N(C)Cc1ccc2c(ccn2C)c1 215563254 LVLUSHZVBOPQJH-ZDUSSCGKSA-N 280.375 3.161 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 35805621 UCXYZMQEFKYHFQ-ZNMIVQPWSA-N 275.392 3.267 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC2(CC1)CCN(C)C2=O 376056440 VWDQGNMSEKNBRY-JQIJEIRASA-N 298.430 3.034 0 50 CGAA Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)cn1 342412774 KVHQQCQCIPATNE-UHFFFAOYSA-N 281.344 3.087 0 50 CGAA COc1cc2c(cc1OC)[C@@H]1[C@@H](C2)C[C@H]2CCCCN12 71772324 UYFHCQBNTXCLDD-AHIWAGSCSA-N 273.376 3.175 0 50 CGAA COC(=O)c1ccc2ccn(C(=O)OC(C)(C)C)c2c1 40448934 IYYAAIGPQOLNLY-UHFFFAOYSA-N 275.304 3.211 0 50 CGAA CC[C@@H](O)Cc1ccc2oc(-c3cccnc3)nc2c1 91663069 XOZVPYIYAXAOHN-CYBMUJFWSA-N 268.316 3.203 0 50 CGAA CC1(C)CN(Cc2ccc(F)c(Cl)c2)CC[C@]1(C)O 91848768 PLWABZOMKUHBLY-HNNXBMFYSA-N 285.790 3.462 0 50 CGAA Cc1ncsc1CN[C@H](C)c1cccc(CN(C)C)c1 863982644 XRZNVUFZUQHDMM-GFCCVEGCSA-N 289.448 3.364 0 50 CGAA Cc1n[nH]c(C)c1NC(=O)CCCCCn1cccc1 604418839 LBDGCYMITCBFPT-UHFFFAOYSA-N 274.368 3.027 0 50 CGAA CCC1(CC)C[C@@H]1CNC(=O)CCC(F)(F)F 822677188 MPSWVSIBCKKBKR-SECBINFHSA-N 251.292 3.271 0 50 CGAA CC[C@H](C)Cc1nc(CSC)n(-c2ccncc2)n1 670462304 NJRKKZWCWJTGEV-NSHDSACASA-N 276.409 3.114 0 50 CGAA Cc1cc(CN2CCO[C@@H](c3ccccc3)C2)oc1C 952868923 IXZGZQQDWIEXJN-QGZVFWFLSA-N 271.360 3.470 0 50 CGAA CC(=O)NC(C)(C)c1noc(-c2sccc2C(C)C)n1 888097050 ZPGPHJIOEAOZHT-UHFFFAOYSA-N 293.392 3.293 0 50 CGAA CSCCCN1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1 1565530258 OKOKSFUIIPQTLB-SJORKVTESA-N 292.492 3.078 0 50 CGAA CSCCNC(=O)C[C@H]1C[C@H](C)CC(C)(C)C1 170620575 DVWQMKACWREQGI-NWDGAFQWSA-N 257.443 3.318 0 50 CGAA Cc1cc(-n2ccnc2)ccc1CN1C[C@H](C)OC(C)(C)C1 191963205 FESXXGANYOTDMQ-HNNXBMFYSA-N 299.418 3.180 0 50 CGAA CCCN1CCC(CN[C@H](C)c2cccc(O)c2)CC1 194883502 ATRGHZLYHPNBGO-CQSZACIVSA-N 276.424 3.165 0 50 CGAA Cc1cc(C(=O)N2CC[C@H](c3ccccc3)C2(C)C)ncn1 572271532 DARKJDBESGRPOD-OAHLLOKOSA-N 295.386 3.193 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)C[C@H]1CCc2ccccc21 1506420659 OTOVGNJIDNBPQS-CQSZACIVSA-N 297.402 3.350 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)CCc1nc2ccccc2[nH]1 1506405312 BAHZSAFWDMWUEI-AWEZNQCLSA-N 297.402 3.453 0 50 CGAA Cc1nc(N(C)CC[C@@H](C)N2CCCC2)ccc1Cl 1529184647 CFUNBNFWQLSVLE-GFCCVEGCSA-N 281.831 3.354 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(Cl)ccc1C(=O)O 2582911 PJFHAVFRBIRVQD-UHFFFAOYSA-N 271.700 3.385 0 50 CGAA in-vitro Cc1cnc(N[C@H](C)c2ccsc2)nc1N(C)C 1704348379 TWXAVRPSNDPZMZ-SNVBAGLBSA-N 262.382 3.086 0 50 CGAA Cc1cc(CNC(=O)[C@]2(C)CC[C@H](C)C2(C)C)no1 654909705 LLRWXLIWWDJYTN-BONVTDFDSA-N 264.369 3.062 0 50 CGAA Cc1nc(C(C)C)nc(C)c1OC[C@@H]1CC2CCN1CC2 1857687917 LNCQBJLQVRUCTQ-HNNXBMFYSA-N 289.423 3.080 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CC=CC[C@H]1C(=O)O 3863440 ITEKNGVGEQERLK-VHSXEESVSA-N 297.713 3.085 0 50 CGAA CCOc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1 301842 ZSNXNZIINHXLID-JLHYYAGUSA-N 295.382 3.457 0 50 CGAA biogenic CN(C)c1ccc(NC(=O)NCc2ccccc2)cc1 6703472 HBTAWJFJACWHKG-UHFFFAOYSA-N 269.348 3.074 0 50 CGAA N[C@H](c1ccccc1)c1cccc(Br)c1 20391215 SPJBOTWJLJIHLV-CYBMUJFWSA-N 262.150 3.497 0 50 CGAA in-vitro Cc1ccc(Cl)c(OCCOCCNC(C)(C)C)c1 2981161 MCNRBFVOUIJJSC-UHFFFAOYSA-N 285.815 3.432 0 50 CGAA S=C(NCCc1ccccc1)N1CCc2ccccc21 109840 VUMZSYBEGIPEFR-UHFFFAOYSA-N 282.412 3.166 0 50 CGAA COc1ccc(Nc2nc3ccccc3n3cnnc23)cc1 1059022 KDSIKKSNDPOVSX-UHFFFAOYSA-N 291.314 3.030 0 50 CGAA CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1 29953 ULJTZEVLEDIBDO-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA CCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 68532 UJZQJJHVHCFFQS-UHFFFAOYSA-N 253.301 3.266 0 50 CGAA CC1CCN(C[C@@H](O)COc2ccc(C(C)C)cc2)CC1 127547 DVUSRTQNSVGNMY-QGZVFWFLSA-N 291.435 3.282 0 50 CGAA COc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1OC 168689 UYEHRTDNKVKGHL-UHFFFAOYSA-N 292.360 3.029 0 50 CGAA CCCN(CCO)Cc1c(OC)ccc2ccccc12 277475 GQUICHGERBUUMN-UHFFFAOYSA-N 273.376 3.053 0 50 CGAA COC(=S)NC(=O)c1sc2ccccc2c1Cl 292313 MJXGJLNESNKRHF-UHFFFAOYSA-N 285.777 3.216 0 50 CGAA O=C1c2ccccc2C(=O)N1c1cccc2cccnc12 317780 NZMUCYRTIBUNFO-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA O=C(CCCc1ccccc1)Nc1ccccc1C(=O)O 462020 YILYJVHLOJGJMO-UHFFFAOYSA-N 283.327 3.346 0 50 CGAA O=C(NCc1ccccc1)c1c(F)cccc1Cl 476211 VXENIMJNFPKGHX-UHFFFAOYSA-N 263.699 3.409 0 50 CGAA CC1(C)CC(=O)c2c(ncc3c2CC(C)(C)CC3=O)C1 4736757 RPHRPASGQBYCKJ-UHFFFAOYSA-N 271.360 3.392 0 50 CGAA CCOc1ccc(CC(=O)N2CCc3ccccc32)cc1 4749459 TZNQZMNISIUHLJ-UHFFFAOYSA-N 281.355 3.217 0 50 CGAA C/C(=C\c1ccccc1)CN(C)C1CCN(C)CC1 4987606 KTNFWZCAMIPYSY-FYWRMAATSA-N 258.409 3.116 0 50 CGAA CCCc1nnc2sc(-c3ccc(C)c(C)c3)nn12 6747498 TYJVTDIHGGDZDX-UHFFFAOYSA-N 272.377 3.422 0 50 CGAA CC(C)CCNC(=O)c1ccc(CN2CCCCC2)cc1 10337475 SAHGPFPFTIWZTB-UHFFFAOYSA-N 288.435 3.448 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl 100531413 VFNOGKDAMGVACN-VXGBXAGGSA-N 277.751 3.328 0 50 CGAA CC[C@@H](C)N(C(=O)c1cccnc1OC)C1CCCC1 55342532 VLSUNEYSKPPRPM-GFCCVEGCSA-N 276.380 3.274 0 50 CGAA Cc1noc([C@@H](C)NC2CC(c3cc(F)cc(F)c3)C2)n1 348412405 RIZMXLZIBQECNN-UGHMMHLFSA-N 293.317 3.253 0 50 CGAA COc1ccccc1C(=O)N[C@H](C)Cc1ccccc1 22014151 HZUHQVKKWHNUHS-CYBMUJFWSA-N 269.344 3.056 0 50 CGAA C[C@@H](CC1CCOCC1)Nc1c[nH]nc1-c1ccccn1 136818149 ZVFFPETWXBOIEK-LBPRGKRZSA-N 286.379 3.089 0 50 CGAA COCC(=O)Nc1ccc(-c2cnc3ccccc3c2)cc1 65508725 UTQBLTKAWYUSKG-UHFFFAOYSA-N 292.338 3.487 0 50 CGAA CC[C@@H](C(=O)OCCN(CC)CC)c1ccccc1 2018726 CKWHSYRZDLWQFV-OAHLLOKOSA-N 263.381 3.065 0 50 CGAA biogenic,in-man COc1cc(-c2ccnc3c2ccn3C)cc(OC)c1OC 72408268 CMZBIAOEMYROEV-UHFFFAOYSA-N 298.342 3.266 0 50 CGAA CCc1ccccc1O[C@@H](C)C(=O)Nc1cccnc1 33359601 ZVTBKAFHSMKKLR-LBPRGKRZSA-N 270.332 3.050 0 50 CGAA c1ccc(N2CCNCC2)c(-c2cccc3cccnc23)c1 67967753 RGGYUDJHEOCBRM-UHFFFAOYSA-N 289.382 3.311 0 50 CGAA O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)S1 33286100 UFBTYTGRUBUUIL-GHXNOFRVSA-N 289.287 3.410 0 50 CGAA in-vitro Clc1nccc(Br)c1Br 71255664 UAGJRYXWWWJAAZ-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA CCn1nncc1CN[C@H](C)c1ccc(F)c2ccccc12 459541573 WTZQBIWFCIEOQJ-GFCCVEGCSA-N 298.365 3.441 0 50 CGAA CCc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)n(C)n1 426510349 PBLGVIOIRQMGLT-CYBMUJFWSA-N 284.407 3.201 0 50 CGAA CC[C@@H](NC(=O)c1cncc(F)c1)c1nc(C)c(C)s1 426397353 HHJGEPBORAOPBN-GFCCVEGCSA-N 293.367 3.175 0 50 CGAA Cc1ccc2nc(C(=O)N3CC[C@H]3c3cccs3)cn2c1 91665658 QKYSKLSOKKQXDE-ZDUSSCGKSA-N 297.383 3.291 0 50 CGAA Cc1n[nH]cc1-c1cccc(Br)c1C 725272731 UIUUJWDMWLVRCX-UHFFFAOYSA-N 251.127 3.456 0 50 CGAA Cc1ccc([C@@H](O)CN[C@H](C)CCc2ccccc2F)o1 268986259 LOFYASCDXNMIEO-WBMJQRKESA-N 291.366 3.371 0 50 CGAA Cc1cc(CN(C)Cc2cc3c(Cl)nccc3o2)no1 585136645 OBQQKWKCBGOVLW-UHFFFAOYSA-N 291.738 3.410 0 50 CGAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCNC1 67878060 LXHCQOSHQAVNBK-AWEZNQCLSA-N 265.356 3.121 0 50 CGAA COC(=O)c1ccc(Br)cc1C(F)(F)F 47202254 PFBLWQAOLPCMIJ-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro Clc1ccc(NCc2nc(-c3cccnc3)no2)cc1 19114250 AXMADPDUBSCIKC-UHFFFAOYSA-N 286.722 3.397 0 50 CGAA CCN1CCN(Cc2ccc(Cl)cc2Cl)CC1 19536534 CMHWQFPBKZEEOC-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA Cc1cc(C)cc([C@H](C)NC(=O)NCC2CCOCC2)c1 170966398 YVEPCXPBDSRTFN-AWEZNQCLSA-N 290.407 3.090 0 50 CGAA Cc1c[nH]cc1C(=O)N[C@@H](c1ccc(Cl)nc1)C1CC1 585087997 GEQTZIYDGIAYRM-CQSZACIVSA-N 289.766 3.253 0 50 CGAA Cc1cc([C@@H](C)NCC(C)(C)CC(C)C)nn1C 225733457 FYNGGIXQKGLVLA-CYBMUJFWSA-N 251.418 3.451 0 50 CGAA Cc1ccc(Br)cc1CN[C@@H](C)[C@@H]1CCOC1 190698608 RMQMBCKVNLHCKF-NWDGAFQWSA-N 298.224 3.272 0 50 CGAA COc1ccc(CN2Cc3cc(F)c(F)cc3C2)cc1O 656274940 HHZFDEBJMAJRCT-UHFFFAOYSA-N 291.297 3.195 0 50 CGAA O=c1[nH]cnc2c1sc1nc(-c3ccccc3)ccc12 12284935 PVWSJATZYCFNMG-UHFFFAOYSA-N 279.324 3.200 0 50 CGAA CSc1ccc(CNCCCOC(C)C)cc1 13718244 UKJAFEPLDXVKSC-UHFFFAOYSA-N 253.411 3.313 0 50 CGAA COc1cccc(NC(=O)c2ccc(OC)c(C)c2)c1 13945959 GAZSQTUUHMMXLQ-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA Cc1ccc(-c2csc(N)c2C(=O)NC2CC2)cc1 17007095 TWGIRVLBAQBXDQ-UHFFFAOYSA-N 272.373 3.198 0 50 CGAA FC1(F)CCCN(c2ccc(C(F)(F)F)nc2)C1 169725752 PWXBUFPFYLCMHA-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA c1ccc(-c2nc(-c3nccn3C[C@H]3CCCO3)co2)cc1 1857693477 YONVEIOYPDISRK-CQSZACIVSA-N 295.342 3.384 0 50 CGAA NC(=S)Nc1ccc(Br)cc1C(F)(F)F 156247 HXTGSKARZANHPM-UHFFFAOYSA-N 299.115 3.123 0 50 CGAA in-vitro Cc1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1 389917 VMGXDKMJPLGNSW-UHFFFAOYSA-N 262.312 3.309 0 50 CGAA COc1nccnc1-c1ccc2sc(C)nc2c1 1243933182 AMPPHWAWLFWHPR-UHFFFAOYSA-N 257.318 3.070 0 50 CGAA CC(C)(C)c1csc(NC(=O)c2cccnc2)n1 73288 KPEHERGHCIGZNK-UHFFFAOYSA-N 261.350 3.088 0 50 CGAA COc1ccccc1N1CCN(CC2CCCCC2)CC1 277734 YGZVUAJDWIUHIO-UHFFFAOYSA-N 288.435 3.398 0 50 CGAA O=C(O)c1c(C(F)F)nc2c(Cl)cc(Cl)cn12 1857781940 RXCAWWDNVXQKFN-UHFFFAOYSA-N 281.045 3.277 0 50 CGAA Cc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C 5051358 YQHDADUICGBFID-UHFFFAOYSA-N 277.345 3.283 0 50 CGAA CC[C@@H]1C(=O)C(C)(C)C(=O)O[C@@H]1c1ccccc1F 88971 KSMOLWQSYVVEIW-CABZTGNLSA-N 264.296 3.045 0 50 CGAA COc1ccc(OC)c(NC(=S)NCCC(C)C)c1 307184 GZXVSDDVHIIJFM-UHFFFAOYSA-N 282.409 3.036 0 50 CGAA COc1ccccc1-n1nc(-c2ccccc2)cc1C(=O)O 732367 AYNNBICVGNEDQG-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA CCc1ccc(OCCCn2nnc3ccccc32)cc1 4487659 LZCYTVNCJZRCNX-UHFFFAOYSA-N 281.359 3.463 0 50 CGAA COc1ccccc1C(=O)NC[C@H](C)c1ccccc1 8748103 KOHPAGMLOIKMKY-ZDUSSCGKSA-N 269.344 3.229 0 50 CGAA CCCn1cnc(NC(=O)N2[C@H]3CCCC[C@H]2CCC3)n1 102337390 BDGIJWQRJCTHPH-STQMWFEESA-N 291.399 3.017 0 50 CGAA Cc1ncccc1-c1nc(Cc2cccc(F)c2)no1 20907198 KFOXTJOQHUKEKS-UHFFFAOYSA-N 269.279 3.170 0 50 CGAA COc1ccccc1CN1CCN(c2ccccc2C)CC1 55543733 MCCRGQQBMIHDOP-UHFFFAOYSA-N 296.414 3.326 0 50 CGAA CC(C)Oc1cccc(C(=O)NCc2cccs2)c1 10471350 YAUIDKLYTSGJLH-UHFFFAOYSA-N 275.373 3.465 0 50 CGAA CCCc1nc(C)cc(NCc2ccc(Cl)nc2)n1 65532206 XPSOPFFBXWFUIF-UHFFFAOYSA-N 276.771 3.398 0 50 CGAA COC(=O)c1cc(NC(=O)C2CCCC2)cc2[nH]ccc12 425981772 ONBJQECLSFSDGI-UHFFFAOYSA-N 286.331 3.083 0 50 CGAA COC1(c2ccccc2)CN(Cc2ccc(C)s2)C1 328594805 BZFASZLMMSVFTF-UHFFFAOYSA-N 273.401 3.414 0 50 CGAA CN(Cc1ccoc1)C[C@@H]1CCN(c2ccccc2)C1 65525550 PCUHKAOAHHRITK-HNNXBMFYSA-N 270.376 3.238 0 50 CGAA CC1CCN(c2ccc(-c3ccccc3)nn2)CC1 32593561 YQAUKSAHMNXEOR-UHFFFAOYSA-N 253.349 3.380 0 50 CGAA CCc1cc(NCCCSC)n2nc(C)c(C)c2n1 72470494 BIUDDSDYDCFDGZ-UHFFFAOYSA-N 278.425 3.074 0 50 CGAA CC(C)n1ccc(C(=O)N2CC(C3CCCCC3)C2)n1 294069912 HVKBKPBWCBPYCS-UHFFFAOYSA-N 275.396 3.116 0 50 CGAA CCC[C@@]1(CO)CCCN(CCCC(F)(F)F)C1 91876429 KVDKWHDXCHJZTR-GFCCVEGCSA-N 267.335 3.204 0 50 CGAA O=C(C[C@@H]1CCc2ccccc21)N1CCc2ncccc2C1 91427044 ZTZPORZKKKIYJX-HNNXBMFYSA-N 292.382 3.086 0 50 CGAA c1ccc2sc(-c3nc([C@H]4CCOC4)no3)cc2c1 96148984 MDLRAOQYCFVHRH-JTQLQIEISA-N 272.329 3.455 0 50 CGAA c1cncc(C2CN(C[C@@H]3CCOc4ccccc4C3)C2)c1 95523764 NEOSKGUQXMQHJT-OAHLLOKOSA-N 294.398 3.122 0 50 CGAA C=CC(=O)Nc1ccc2nc(C(F)F)sc2c1 863971235 KSXYCMHFEIWNKZ-UHFFFAOYSA-N 254.261 3.358 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N1CCCCC[C@H]1c1cccn1C 656497742 POBDSUKAXBUGSH-IPYPFGDCSA-N 260.381 3.125 0 50 CGAA CCN(CCCCC(=O)O)C[C@H]1CCOc2ccccc21 1875270474 HGNIRWHCDUYHCF-CQSZACIVSA-N 291.391 3.130 0 50 CGAA O=C(Nc1cccc(-c2ccncc2)c1)c1ccncc1 1875340641 LMELCZGAEIXPKY-UHFFFAOYSA-N 275.311 3.396 0 50 CGAA CC(C)[C@H](Cc1ccccc1)NC(=O)OCC(F)F 1875328665 GDHPKADXWGXOES-LBPRGKRZSA-N 271.307 3.245 0 50 CGAA C[C@H](Cc1ccccc1)n1ncc2ccsc2c1=O 1875315072 HCUWRHPGNOFADC-LLVKDONJSA-N 270.357 3.262 0 50 CGAA O=C(CCc1ccccc1F)Nc1nc(C2CC2)ns1 1775994823 FBOLPWXOVXHCSA-UHFFFAOYSA-N 291.351 3.126 0 50 CGAA Cc1cccc([C@H]2CCCN2C(=O)[C@@H](C)C2CC2)n1 167190701 VRUVQDPITUGGRA-SWLSCSKDSA-N 258.365 3.100 0 50 CGAA CCC[C@@H](Nc1cnn(C)c1C)c1cc(C)ccn1 631611250 SECXTVVUDLBEIZ-CYBMUJFWSA-N 258.369 3.385 0 50 CGAA CSCC[C@H](C)N[C@H](C)c1ccc([S@](C)=O)cc1 170670400 DBLRTEXPIYSJDJ-IUUKEHGRSA-N 285.478 3.216 0 50 CGAA CC[C@@H](c1ccccc1)S(=O)(=O)Cc1ccncc1 170610955 OOKBQHWQDMWPKO-HNNXBMFYSA-N 275.373 3.148 0 50 CGAA COC(=O)c1coc(C(=O)N2CCC=Cc3ccccc32)c1 188246513 CGKZYVYUWHUCOZ-UHFFFAOYSA-N 297.310 3.130 0 50 CGAA c1csc(-c2noc(CN[C@@H]3CCC[C@H]4C[C@@H]43)n2)c1 646094094 RJOQBVRWHDJJJV-GARJFASQSA-N 275.377 3.076 0 50 CGAA O=C(O)c1ccc(-c2cnc3cccc(F)c3c2)nc1 1857738907 DFJRKYJXGZCERD-UHFFFAOYSA-N 268.247 3.134 0 50 CGAA Cc1ncc(Cl)c(N[C@@H](C)Cc2ncccc2C)n1 1704313965 VGSOTUMMWJPINL-JTQLQIEISA-N 276.771 3.185 0 50 CGAA CCCN(Cc1cccc(Cl)c1)Cc1ccnn1C 1529169037 RGPYRYIGEWJSDZ-UHFFFAOYSA-N 277.799 3.486 0 50 CGAA CSCc1nnc2sc(-c3ccc(C)c(C)c3)nn12 1772491427 PXEYWQLWJIZPIW-UHFFFAOYSA-N 290.417 3.333 0 50 CGAA C[C@H]1CN(CCOc2cccc3ccccc23)C[C@@H](C)O1 16192708 VQSJNLVWGRESGA-GASCZTMLSA-N 285.387 3.328 0 50 CGAA Cn1cnc2cc(C(F)(F)F)cc(Br)c21 200235196 TVFCEADQYIAZOM-UHFFFAOYSA-N 279.059 3.355 0 50 CGAA O=c1/c(=N/c2ccccc2)c2cccc3cccc1c32 4571192 OYZOQOOSEDTSFN-HTXNQAPBSA-N 257.292 3.461 0 50 CGAA COc1ccccc1[C@H](C)CC(=O)N[C@H]1CS[C@@H](C)C1 408521422 TUCBVFNASKQUBF-FRRDWIJNSA-N 293.432 3.199 0 50 CGAA Brc1cc2nc[nH]c2cc1Br 5286146 MJVDZXWFJQYHIU-UHFFFAOYSA-N 275.931 3.088 0 50 CGAA in-vitro CS[C@H](C)CC(=O)Nc1cnn(-c2ccccc2F)c1 128114290 RYFWDCHYEYVRRO-SNVBAGLBSA-N 293.367 3.092 0 50 CGAA CC(C)Oc1ccc(C(=O)NCc2ccccc2)cc1 317720 ABLNQQVOLXHSJQ-UHFFFAOYSA-N 269.344 3.404 0 50 CGAA Cc1ncsc1C(=O)N(c1nc2ccccc2o1)C1CC1 905871506 BUMNZUPMISNVHQ-UHFFFAOYSA-N 299.355 3.402 0 50 CGAA C[C@H]1C[C@H](C(=O)NCc2nccnc2Cl)CC(C)(C)C1 819739136 XQXUFGWUJVRNSP-QWRGUYRKSA-N 295.814 3.209 0 50 CGAA N=c1cc(Cl)c2cc(Br)ccc2[nH]1 1857783017 JEDQDGFCCDAGLT-UHFFFAOYSA-N 257.518 3.063 0 50 CGAA OC[C@H]1CCCCN1Cc1cccc2ccccc12 218117 AEQQZIUZTNPWJA-MRXNPFEDSA-N 255.361 3.187 0 50 CGAA CC[C@@H]1CCCN1c1nnc(-c2occc2C)n1CC 2325768479 IVBHMGKAHNGNML-GFCCVEGCSA-N 274.368 3.245 0 50 CGAA CC[C@H]1CCC[C@@H](NCc2cn(CC(C)C)nn2)CC1 2325776955 PWAHVVQKCLMVDC-LSDHHAIUSA-N 278.444 3.383 0 50 CGAA CCOc1cccc([C@H]2CCC[C@@H]2NCCCCO)c1 2325840461 AVVQCTRJGYMLBR-SJORKVTESA-N 277.408 3.084 0 50 CGAA Cc1ccc(-c2nc3cc(C)ccn3c2C=O)cc1 1527455 HIWISFAYZOTTET-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA CC(=O)c1ccc(N2Cc3ccccc3CC2=N)cc1 1806941 OEFRFEHHLPUBSI-UHFFFAOYSA-N 264.328 3.429 0 50 CGAA O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl 2041008 HKIOYBQGHSTUDB-UHFFFAOYSA-N 296.562 3.259 0 50 CGAA endogenous,in-man Cn1cnnc1SCc1ccc(Cl)c(Cl)c1 2658209 PAWGSPOIPKJRCX-UHFFFAOYSA-N 274.176 3.414 0 50 CGAA C[C@H](NC(=O)c1nc(-c2cccs2)no1)c1ccccc1 2731448 VHPTVDKMWPFPEJ-JTQLQIEISA-N 299.355 3.289 0 50 CGAA COc1cccc(OCCOc2ccc(C)cc2OC)c1 2991245 RAZRXTRSXIBOPH-UHFFFAOYSA-N 288.343 3.470 0 50 CGAA COc1ccccc1C(=O)NCc1cccc(Cl)c1 3562426 SQZNQJFWIOLSNF-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2ccccc2OC)c1 6727075 BLXXDOKOIVGJRF-ZDUSSCGKSA-N 299.370 3.124 0 50 CGAA COc1cccc(NC(=O)c2cc(F)cc(F)c2)c1 7609870 WIMQLJXKRAFQFN-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA N=c1c2c3c(sc2ncn1Cc1ccco1)CCCCC3 100685452 IDGIBZRJBBBNTB-UHFFFAOYSA-N 299.399 3.487 0 50 CGAA C[C@]12CCOC[C@@H]1[C@@H]2C(=O)Nc1cccc2ccccc12 103648303 SYTLBLADPXANHR-KYJSFNMBSA-N 281.355 3.451 0 50 CGAA Cc1cc(C)n([C@H](C)Cn2ccnc2-c2ccco2)n1 67770150 WJZTWURUELEHCU-CYBMUJFWSA-N 270.336 3.218 0 50 CGAA Cc1nc(NCc2noc(-c3ccco3)n2)cc(C(C)C)n1 65495462 HKCGNBPTWXNBOE-UHFFFAOYSA-N 299.334 3.164 0 50 CGAA CCC(CC)N(C)C(=O)c1ccc2[nH]c(C)nc2c1 67786309 ZFARHCKMZPSOOX-UHFFFAOYSA-N 259.353 3.132 0 50 CGAA O[C@]12CCCC[C@H]1[C@@H](c1ccc(Cl)cc1)NCC2 6829132 KUYBDOWEEWZIMG-ZNMIVQPWSA-N 265.784 3.296 0 50 CGAA biogenic O=C(N1CC(c2ccccn2)C1)C12CC3CC(CC(C3)C1)C2 72158591 FNAAKYGXLGAUAC-UHFFFAOYSA-N 296.414 3.224 0 50 CGAA COc1cc2ccccc2cc1CNC[C@@]1(O)CCC[C@H]1C 449343725 MPPNHBXHQUPFCH-KUHUBIRLSA-N 299.414 3.489 0 50 CGAA CC[C@H]1CN(Cc2c(C)cc(O)cc2C)CCN1C(C)C 72146908 WLRDPWMIWKDRSU-INIZCTEOSA-N 290.451 3.314 0 50 CGAA Cc1nc([C@H](C)N(C)C(=O)c2ccoc2)c(C)s1 77504910 VWTUTQHLDXGOHB-QMMMGPOBSA-N 264.350 3.186 0 50 CGAA CC(C)(C)[C@H]1CCC2(OCCO2)[C@]2(CCCO2)C1 43763619 XRCZYVAXRRTSLN-JSGCOSHPSA-N 254.370 3.125 0 50 CGAA COc1cccc2c(=O)c(-c3ccccc3)coc12 45027630 VUWMTIBHTJZLON-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA CCn1c(C)nc2cc(Br)c(F)c(F)c21 95495620 AYJUEFHTFROPCN-UHFFFAOYSA-N 275.096 3.405 0 50 CGAA CN(C)C(=O)c1ccc(CCCOc2ccccc2)cc1 91594484 YLFPDECODDPBRN-UHFFFAOYSA-N 283.371 3.400 0 50 CGAA COc1ccc([C@H]2CCCN2CCCn2ccnc2)cc1 182622719 IKLAFDLEPHCFIB-QGZVFWFLSA-N 285.391 3.119 0 50 CGAA Cc1ccc(Cl)c(-c2nc([C@H]3CCOC3)no2)c1 96137955 XTXMVDKSNVIRNJ-VIFPVBQESA-N 264.712 3.202 0 50 CGAA Cc1cc(C(=O)N(Cc2cccnc2)C2CCCCC2)on1 97468095 ODVVXMXIXOAQHD-UHFFFAOYSA-N 299.374 3.353 0 50 CGAA Cc1ccc(OCCN(C)c2nc(C)nc(C)c2C)cc1 95372748 SGMQOMNWIBUUKE-UHFFFAOYSA-N 285.391 3.225 0 50 CGAA C[C@H](CNCc1ccccc1)N1CCc2ccccc2C1 237554779 NHQAKGZSQPQMHV-MRXNPFEDSA-N 280.415 3.223 0 50 CGAA O=C(O)c1sccc1-c1ccc(-c2cnco2)o1 602993641 KWICLWJOXGYLQG-UHFFFAOYSA-N 261.258 3.361 0 50 CGAA COC[C@@H](NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1 1875252382 CCIYZVLHZCPMPM-CQSZACIVSA-N 298.342 3.187 0 50 CGAA Cc1cc(CN[C@@H]2CCc3cc(Cl)ccc3C2)n[nH]1 1875285377 LSCCAQJMNVNZAP-CQSZACIVSA-N 275.783 3.019 0 50 CGAA O=C(O)C[C@H]1CCCCN1Cc1ccc(F)cc1Cl 38027700 UHZLQQHZPRQMQT-GFCCVEGCSA-N 285.746 3.308 0 50 CGAA C[C@@H](C(=O)Nc1cccnc1)c1ccc(Cl)cc1 1349523079 SKDBHYQAAXEPLD-SNVBAGLBSA-N 260.724 3.477 0 50 CGAA C/C=C1\CN2[C@@H]3C[C@@H]1[C@H](CO)[C@H]2Cc1c3[nH]c2ccccc12 1082884049 VXTDUGOBAOLMED-QCFSDYESSA-N 294.398 3.024 0 50 CGAA biogenic COC(=O)c1ccc2c(c1)ncn2C1CCCCC1 85210117 LZXUUVNLKVFJQF-UHFFFAOYSA-N 258.321 3.328 0 50 CGAA in-vitro C[C@]1(CO)CCCN1Cc1cccc(OC2CCCC2)c1 170088996 RUVHGKCFPYNAQS-GOSISDBHSA-N 289.419 3.355 0 50 CGAA O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)C1(c2ccccc2)CCCCC1 1074548611 CBCQRUZDSNBTJH-GVDBMIGSSA-N 299.414 3.182 0 50 CGAA CC(C)(C)CS(=O)(=O)Cc1ccccc1Cl 281810113 JAJHRGOKDNVJDM-UHFFFAOYSA-N 260.786 3.301 0 50 CGAA Cc1ccc(C2=CCN(Cc3cc[nH]n3)CC2)cc1 768214056 GXDNUEWRNINRBI-UHFFFAOYSA-N 253.349 3.007 0 50 CGAA C[C@@H](C=C1CCCCC1)NCC1([S@@](C)=O)CCC1 1615056392 KIPBWLCXUWZWJI-SCLBCKFNSA-N 269.454 3.156 0 50 CGAA CC(C)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 19300974 ZURTZOKKQIXKAL-UHFFFAOYSA-N 297.569 3.437 0 50 CGAA CCc1cccnc1-c1noc(-c2ccccc2OC)n1 445217261 GGWNJDLKDRBPPJ-UHFFFAOYSA-N 281.315 3.370 0 50 CGAA CC1(C)CCC(C(=O)Nc2ccc(-n3cncn3)cc2)CC1 156694777 CPCRYUBUDOBHJY-UHFFFAOYSA-N 298.390 3.422 0 50 CGAA O=C(N[C@@H]1CC[C@H]2C[C@H]21)c1c(F)cccc1Br 1875252422 ZLLURJRMNQJIPT-VAOFZXAKSA-N 298.155 3.117 0 50 CGAA Cn1cnc2c(-c3ccc(-c4ccccc4)nc3)ncnc21 1241791332 XFTZXLJDTUXFLS-UHFFFAOYSA-N 287.326 3.092 0 50 CGAA NCc1cc(-c2ccc(O[C@@H]3CCOC3)cc2)cs1 935618079 GWYHFSVLWVLCMG-CQSZACIVSA-N 275.373 3.042 0 50 CGAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1ccco1 168743 LNEOAGNGSSCVBY-NSHDSACASA-N 293.750 3.325 0 50 CGAA Fc1c(Cl)cccc1CN1CC[C@]2(CCCNC2)C1 67789460 PRNSEIHSSWBGBF-HNNXBMFYSA-N 282.790 3.055 0 50 CGAA CCCn1nc(C)c(-c2ccc(CC(=O)O)cc2)c1C 315789305 NTZMSIVICMRMCH-UHFFFAOYSA-N 272.348 3.204 0 50 CGAA C[C@H]1[C@@H](C(=O)O)CCCN1Cc1cc2ccccc2o1 384493585 UYIPNYAGPSGUGT-FZMZJTMJSA-N 273.332 3.118 0 50 CGAA Fc1ccc(-c2csc(Nc3ncccn3)n2)cc1 613497 CXJHIIHWFHKUMY-UHFFFAOYSA-N 272.308 3.483 0 50 CGAA Cc1c[nH]ccc1=NC(=O)N1CCCCCCCCC1 2325781524 ATSVPZMZACPAIX-UHFFFAOYSA-N 275.396 3.390 0 50 CGAA Cc1cccc(OC[C@@H](O)Cn2c(C)nc3ccccc32)c1 242716 LQKSWLPWFQMBHO-HNNXBMFYSA-N 296.370 3.093 0 50 CGAA O=C(c1ccc(Cl)c(Cl)c1)N1CCSC1=S 287783 SRCHASNMAXHAPP-UHFFFAOYSA-N 292.212 3.467 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc1C 367831 WORRHBSHJMVQAN-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA CCc1cccc(C)c1NC(=O)N1C[C@@H](C)O[C@H](C)C1 397195 CSJYUSINUQCMOV-CHWSQXEVSA-N 276.380 3.199 0 50 CGAA COc1cccc2c(=O)cc(C)n(Cc3ccccc3)c12 547607 FFAWCIRCQVLNMF-UHFFFAOYSA-N 279.339 3.367 0 50 CGAA CSc1nc(-c2ccco2)nn1C(=O)c1cccs1 618475 WAZLNMJDGBJWQY-UHFFFAOYSA-N 291.357 3.010 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1ccc(Cl)s1 1054468 ZFFZPPVVPIRPDQ-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA CCCCOC(=O)Nc1cccc(C(=O)OCC)c1 1770656 VMYCVPWLRACKLU-UHFFFAOYSA-N 265.309 3.212 0 50 CGAA Oc1ncccc1-c1ocnc1Cc1ccccc1 2356154712 HBHDLNGWIRJHSW-UHFFFAOYSA-N 252.273 3.033 0 50 CGAA CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 2757220 YFEFQGWUNNIIQV-UHFFFAOYSA-N 281.315 3.214 0 50 CGAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1Cl 4838789 DDJQZUXVZZRHPW-UHFFFAOYSA-N 295.791 3.306 0 50 CGAA CC(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 4943578 FZHUTFAWOZGWCH-UHFFFAOYSA-N 299.374 3.418 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccc(OC)c(C)c2)cc1 9140073 LNMXZKWHFYJUEB-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA Cc1nc2ccc(CNc3nncs3)cc2s1 225418942 QTYOVVDRPQPACT-UHFFFAOYSA-N 262.363 3.068 0 50 CGAA CN(C)CCOc1cc(Br)ccc1Cl 65337355 BKRNSKYGOCWZIK-UHFFFAOYSA-N 278.577 3.043 0 50 CGAA COc1cc(-c2ccc(C)s2)cc2c1OCCNC2 67650505 ZZVQUCHXTSJELM-UHFFFAOYSA-N 275.373 3.214 0 50 CGAA C[C@H](NC(=O)[C@H]1CCC[C@H]1CN)c1cccc2ccccc12 315719868 CZXLOPDGLJTQBD-YEWWUXTCSA-N 296.414 3.392 0 50 CGAA COc1cccc(C[C@@H](C)NCc2csc(C)n2)c1 65505013 KWYBFVGSFGVREK-LLVKDONJSA-N 276.405 3.181 0 50 CGAA CO[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1 1094729 XZXMQGIKPGKHTK-INIZCTEOSA-N 273.376 3.381 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1 1002656 NWGKROPIFYSCJY-ZDUSSCGKSA-N 287.334 3.218 0 50 CGAA CN(Cc1cccc2[nH]ccc12)C[C@H]1CCc2nccn2C1 328624544 CMNLUKVBZUADSK-CQSZACIVSA-N 294.402 3.059 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2c2ccccn2)c(C)o1 72475621 QYSXIOCLXPSKAA-HNNXBMFYSA-N 270.332 3.269 0 50 CGAA OCc1csc(-c2ccc(C(F)(F)F)cc2)n1 4277410 LXSRKDWWLYYTMN-UHFFFAOYSA-N 259.252 3.321 0 50 CGAA O=C(Cc1ccc(F)cc1)N1CC[C@H](Nc2ccccc2)C1 363196076 KPQNRGFCYBMAIY-KRWDZBQOSA-N 298.361 3.081 0 50 CGAA Oc1n[nH]c(CN2CC3(CCCCC3)[C@@H]2c2ccccc2)n1 333802820 DSBLEDJKSMPPRG-HNNXBMFYSA-N 298.390 3.018 0 50 CGAA CNc1nccnc1-c1ccc(C)cc1-n1nc(C)cc1C 215034431 DSCDIIHNOCYDSZ-UHFFFAOYSA-N 293.374 3.296 0 50 CGAA COc1cccc([C@H]2CCCN2C(=O)OC(C)C)c1 72133948 DGZMQSHGTOZXMW-CQSZACIVSA-N 263.337 3.377 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)Cc2c(C)noc2C)c1 216232508 KZONJPJEUKBWLW-LBPRGKRZSA-N 273.380 3.058 0 50 CGAA CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1C=C[C@]3(O)CCCCO 71786176 IONJARUIVQJJDW-VDHUWJSZSA-N 276.420 3.449 0 50 CGAA Cc1cccc2ncnc(N3CCC4(CCOCC4)[C@H]3C)c12 241262050 LAXCRTRXQQTALW-CQSZACIVSA-N 297.402 3.334 0 50 CGAA O[C@@]12CCCC[C@H]1Cc1c(ccc3ncccc13)O2 71771981 GWNKHGJLYKTDKI-MEDUHNTESA-N 255.317 3.049 0 50 CGAA CCc1ccc([C@@H](COC)NC(=O)Nc2ccccc2)o1 173907417 FRFIWLOGIALYOZ-CQSZACIVSA-N 288.347 3.351 0 50 CGAA CSc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)n[nH]1 426496781 DYUDVTTYJWVOSX-LLVKDONJSA-N 288.420 3.350 0 50 CGAA CCc1n[nH]c(C)c1-c1ccc([C@H](C)N2CCOCC2)cc1 426726901 OKULVLSLTVCGTN-AWEZNQCLSA-N 299.418 3.341 0 50 CGAA CC(C)(O)c1cncc(-c2cccc3c2OC(F)(F)O3)c1 426624758 LTEAZUGBPQSBRQ-UHFFFAOYSA-N 293.269 3.298 0 50 CGAA COc1cc(NC(=O)c2cc[nH]c2C(C)C)cc(OC)c1 286070724 JOKBCKUCVXIFMB-UHFFFAOYSA-N 288.347 3.408 0 50 CGAA CC(C)[C@H]1COC(=O)N1Cc1c(F)ccc(F)c1F 95523348 FKOGYRIGRUYFOH-LLVKDONJSA-N 273.254 3.081 0 50 CGAA c1ccc2c3c([nH]c2c1)[C@H](N[C@@H]1C[C@H]2CC[C@@H]1O2)CCC3 289364523 ZNNAFZZSKGVVAC-AHBIMHKDSA-N 282.387 3.455 0 50 CGAA CCC1(CC)CN(C(=O)c2ncc[nH]2)c2ccccc21 612857687 WSWQPYKVFMHQEB-UHFFFAOYSA-N 269.348 3.128 0 50 CGAA COc1ccc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(F)c1 299757086 MMMRNMDGYQWFJF-WOPDTQHZSA-N 290.338 3.168 0 50 CGAA Cc1nc(-c2ccn(C(C)C)n2)n(-c2ccccc2C)n1 825291988 GONSZGJLQBWJKN-UHFFFAOYSA-N 281.363 3.329 0 50 CGAA O=C(CC1CCCC1)NCCCC[C@H]1CCCO1 584902639 QVUQQDNUWHUYQL-AWEZNQCLSA-N 253.386 3.032 0 50 CGAA O=C(NC1(Cc2ccccc2)CC1)N1C[C@H]2CCC[C@@H]1C2 1565514929 OZBSVRKLJZKWJH-JKSUJKDBSA-N 284.403 3.346 0 50 CGAA C[C@@H]1CN([C@H](C(=O)O)c2ccc(Cl)cc2)[C@H](C)[C@H]1C 1594503424 YLHKYCFOLSMSNC-DEKYYXRVSA-N 281.783 3.442 0 50 CGAA CC(=O)c1nc(NC(=O)c2ccoc2C2CC2)sc1C 585124422 CNYYEZYBXHQQRR-UHFFFAOYSA-N 290.344 3.377 0 50 CGAA C=C=CCNC(=O)Cc1nc(C2CCCCC2)cs1 1616037592 DILDXHRRJDHSRZ-UHFFFAOYSA-N 276.405 3.191 0 50 CGAA C[C@@H](c1ccncc1)N(C)C(=O)c1cccn1C1CC1 1506417344 QCKLUTAZSGUEMP-LBPRGKRZSA-N 269.348 3.051 0 50 CGAA COC1=Cc2ccccc2N(C(N)=O)c2ccccc21 5997761 PIZOFBKQWNPKDK-UHFFFAOYSA-N 266.300 3.361 0 50 CGAA in-vitro C[C@@H]1CCCC[C@H]1NC(=O)CSc1ccccc1 5042063 LMSGKELMNVKNEK-TZMCWYRMSA-N 263.406 3.474 0 50 CGAA COC(=O)c1cc(C)sc1NC(=O)Cc1ccccc1 12172044 IBYZJVQPOVIUPX-UHFFFAOYSA-N 289.356 3.024 0 50 CGAA CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ncc(C)s1 13330297 XMOHGUBNQYPHKQ-GFCCVEGCSA-N 294.351 3.387 0 50 CGAA Cc1ccc(C)c(C(=O)NCCOc2ccccc2)c1 15555011 NABMWDIVTXXNPA-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA CN(C)[C@H]1CCCN(c2ccnc3c(F)cc(F)cc23)C1 159224439 NKIRZUOPXVEJJL-LBPRGKRZSA-N 291.345 3.043 0 50 CGAA Cc1sc2ccccc2c1C(=O)N[C@H]1CC[C@H](O)CC1 1857700204 CQKATCGMWQHPKH-HAQNSBGRSA-N 289.400 3.243 0 50 CGAA Cc1nc(CN(C)Cc2cc(-c3ccccc3)no2)cn1C 1857705363 DKYNKNJMLZRJLI-UHFFFAOYSA-N 296.374 3.016 0 50 CGAA O=C(O)c1cncc(-c2cccc(OC(F)(F)F)c2)c1 35630012 YAOOXKLYDABRQB-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA CCc1n[nH]cc1NC(=O)C[C@H](C)c1ccc(F)cc1 1775998253 CUJPXLUBLCAGRJ-JTQLQIEISA-N 275.327 3.244 0 50 CGAA C[C@H]1CN(Cc2ccc3ccccc3c2)C[C@H](C)O1 19606746 OLKWDDWGFDGSJI-KBPBESRZSA-N 255.361 3.449 0 50 CGAA c1cc2c[nH]nc2cc1CN[C@@H](C1CCC1)C1CC1 453624215 PRMZAJRFQYKRGC-INIZCTEOSA-N 255.365 3.231 0 50 CGAA COc1cccc(C(=O)NCCC2=CCCCC2)c1 370677 GMNVFEWSZLMHGA-UHFFFAOYSA-N 259.349 3.316 0 50 CGAA CN(C)c1nc(C(F)(F)F)ccc1CN1CCCCC1 892250609 BHFYEEQLAYQGAF-UHFFFAOYSA-N 287.329 3.152 0 50 CGAA O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1 64671 BCCJIDPZJCOJRY-UHFFFAOYSA-N 289.294 3.041 0 50 CGAA CC(C)NC(=O)c1cc(-c2cccnc2)nc2ccccc12 220712 ZUVSGMKDKVOCRO-UHFFFAOYSA-N 291.354 3.435 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)c2cccc(Cl)c2)C1 437345 VWBMOOJUPBOJQW-QWRGUYRKSA-N 251.757 3.458 0 50 CGAA O=C(NC1CCCCC1)N1CCCc2ccccc21 461552 BQIHDKLGZLXUQD-UHFFFAOYSA-N 258.365 3.482 0 50 CGAA O=S(=O)(Nc1ccc(F)cc1)c1cccc(Cl)c1 466071 VRYIGBFYYKOLKG-UHFFFAOYSA-N 285.727 3.280 0 50 CGAA Cc1cc(C(=O)NCc2cccnc2)c2cc(F)ccc2n1 539613 YLVYRHIZZHJPSO-UHFFFAOYSA-N 295.317 3.007 0 50 CGAA CC(C)CC(=O)Nc1cccc(Cl)c1N1CCOCC1 556521 DGHAKDNAHKNYMV-UHFFFAOYSA-N 296.798 3.161 0 50 CGAA Cc1cc(C)cc(NC(=O)COc2ccccc2C=O)c1 1051222 VQTAXYKEBVCPJC-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA Cc1occc1C(=O)NCc1ccccc1Br 1052105 MEYJSKINQMYKOW-UHFFFAOYSA-N 294.148 3.281 0 50 CGAA O=c1nc2ccc(Cl)cc2c(-c2ccccc2F)[nH]1 1511096 HKOOFQWBQATOSD-UHFFFAOYSA-N 274.682 3.383 0 50 CGAA CCCOC(=O)c1c(N)sc2c1CC[C@H](C)C2 2095287 ZHNHZQACSOEZEP-QMMMGPOBSA-N 253.367 3.022 0 50 CGAA NC(=S)Nc1cc(C(F)(F)F)ccc1Br 2528123 GPEJRBGHBHVBON-UHFFFAOYSA-N 299.115 3.123 0 50 CGAA biogenic CCn1cncc1-c1ocnc1Cc1ccccc1 2356153250 YJPRXEAIGZLGPD-UHFFFAOYSA-N 253.305 3.149 0 50 CGAA COCCN[C@H](C)CC[C@H](C)Oc1ccccc1C 2931033 ANTMRAXUVFNIQR-CABCVRRESA-N 265.397 3.167 0 50 CGAA COc1cnccc1-c1ccc([C@H](C)N(C)C)cc1 2356166803 AIOOWOPEFXATGO-LBPRGKRZSA-N 256.349 3.380 0 50 CGAA COc1cc(CNC2CCCCC2)cc(OC)c1OC 4550787 FYBOVRYVAWKQII-UHFFFAOYSA-N 279.380 3.135 0 50 CGAA Fc1cc(Br)c2ncnc(Cl)c2c1 133641526 AAEXITWMLSEAQQ-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA c1ccc2c(c1)CCC[C@H]2N1CCC[C@@H](Cn2cncn2)C1 229477987 VWPVAXNWDSIRGT-CRAIPNDOSA-N 296.418 3.068 0 50 CGAA CC(C)c1ncc(CN(C)[C@@H](C)c2nccs2)cn1 215278806 ZZOOTZWXOXDFBL-NSHDSACASA-N 276.409 3.250 0 50 CGAA Cc1nc(NC(=O)c2noc3c2C[C@H](C)CC3)sc1C 2803453 HOBXVMGQDWSUGJ-SSDOTTSWSA-N 291.376 3.125 0 50 CGAA S=C(NC12CC3CC(CC(C3)C1)C2)N1CCCCC1 4012165 UMZQUMWKKCKKOJ-UHFFFAOYSA-N 278.465 3.316 0 50 CGAA biogenic O=Cc1cccc(OC(=O)CCCOc2ccccc2)c1 31975898 UQYSLYIPAYVJQK-UHFFFAOYSA-N 284.311 3.264 0 50 CGAA Brc1ccc(Br)c2nccnc12 71773568 ZPZBXKVJNVNNET-UHFFFAOYSA-N 287.942 3.155 0 50 CGAA CO[C@@]1(C)CCCN(Cc2ccc3c(c2)CCO3)CC1 280130989 CJEBKVQVJFUTEO-KRWDZBQOSA-N 275.392 3.013 0 50 CGAA CC(C)c1nc(CN(C)Cc2noc(C3CCC3)n2)co1 215883683 NFMSDFGVZWPTAY-UHFFFAOYSA-N 290.367 3.081 0 50 CGAA Cn1cc2c(n1)CCC[C@@H]2Nc1ccc(C(F)(F)F)cn1 336401180 PGLFEDVJJLLITB-NSHDSACASA-N 296.296 3.323 0 50 CGAA CC(C)CCO[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2ccco2)C1 241144857 JTRNWGZWWLXNSO-RBSFLKMASA-N 291.391 3.047 0 50 CGAA CN(C)c1nc(Nc2ccc(O)cc2)nc2ccccc12 41146935 JEQCKLLJHNRIHT-UHFFFAOYSA-N 280.331 3.145 0 50 CGAA Cc1ccc2ncn([C@@H](C)Cc3cccc(C)n3)c(=O)c2c1 43131318 UPAKFBWLIOWNOO-AWEZNQCLSA-N 293.370 3.212 0 50 CGAA CCOC(=O)[C@@]1(c2ccccc2)CCC=C(C)[C@@H]1N(C)C 96028032 ACMGZYOBXCPVDH-FUHWJXTLSA-N 287.403 3.158 0 50 CGAA Cc1cnc(CN2CC[C@@H](c3cccc(Cl)c3)C2)cn1 334213503 SFQLLULCEMLRTO-CQSZACIVSA-N 287.794 3.428 0 50 CGAA CCc1cc(N2CCC[C@H](OCc3ccccc3)C2)ncn1 95375946 SRRNXOWPWUWLBR-KRWDZBQOSA-N 297.402 3.225 0 50 CGAA C(=C/c1nnc([C@H]2CCOC2)o1)\c1cc2ccccc2o1 299742923 JLWJVAVOMMFSAS-FYJFLYSWSA-N 282.299 3.490 0 50 CGAA CC1(CN2CCC(CCN3CCCC3)CC2)CCOCC1 822307045 ZBJBGXPHPAEVOW-UHFFFAOYSA-N 294.483 3.001 0 50 CGAA COc1ccc([C@@H](NC(C)=O)c2ccc(F)cc2)cc1 49318659 AYXQCBCMUIHVBF-INIZCTEOSA-N 273.307 3.060 0 50 CGAA in-vitro Cn1nc(C2CC2)c2cc(Br)ccc21 74934352 KJFYYJFGROXETI-UHFFFAOYSA-N 251.127 3.213 0 50 CGAA in-vitro COCCOc1ccccc1NC(=O)Nc1ccsc1 191318008 RTFLSQBLDSZTJX-UHFFFAOYSA-N 292.360 3.417 0 50 CGAA CCOC(C)(C)CN[C@H]1CCCNc2ccccc21 193324970 RVNOMIKTUOWXEH-HNNXBMFYSA-N 262.397 3.338 0 50 CGAA CCO[C@H]1C[C@H](NC(=O)Nc2cccc(C(C)(F)F)c2)C1 666827231 PSSZBWPWBRPQJX-JOCQHMNTSA-N 298.333 3.487 0 50 CGAA CSc1cccc(CN[C@H](C)Cn2nc(C)cc2C)c1 1506399276 LNDZRYAOANTFDM-CYBMUJFWSA-N 289.448 3.400 0 50 CGAA Cc1nc2cc(Oc3ccc(C(N)=O)cc3)ccc2s1 1800411697 LTCBHNKZJDTFLK-UHFFFAOYSA-N 284.340 3.496 0 50 CGAA Cc1cc(N2C[C@H]3C[C@H](O)[C@H]3C2)nc2cc(Cl)ccc12 1772814265 QJSHECQOVULLRS-DGFSRKRXSA-N 288.778 3.014 0 50 CGAA O=C(C1CCN(C[C@@H]2CC=CCC2)CC1)N1CCCCC1 5612869 BOOWEMCSPIGOIA-MRXNPFEDSA-N 290.451 3.067 0 50 CGAA CN(C)CCN(Cc1ccccc1)Cc1cccc(F)c1 19637103 OXRUILAZGLWVNT-UHFFFAOYSA-N 286.394 3.390 0 50 CGAA Fc1cccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)c1 19789239 RBGAXWHCLMAZKK-MRXNPFEDSA-N 288.410 3.300 0 50 CGAA CN1CCC[C@@H](n2ccnc2-c2ccc(F)c(F)c2)C1 1857677134 YKOMZPWMNYGXFX-GFCCVEGCSA-N 277.318 3.095 0 50 CGAA c1cc(CN(CC2CCC2)C[C@H]2CCCO2)n2nccc2c1 1857696286 UWOAQSKRHNMEHB-GOSISDBHSA-N 299.418 3.115 0 50 CGAA COc1ccccc1-c1nc(-c2cc(C)ccn2)no1 445213573 WNRARHFCHNCGQS-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA CCc1nnsc1C(=O)Nc1cccc(C2CC2)c1 1875299647 QVAUXIMBSTWCBN-UHFFFAOYSA-N 273.361 3.230 0 50 CGAA CN(Cc1cc2ccccc2[nH]1)C(=O)c1ccncc1Cl 1319066868 GIWKANRVVCGGKG-UHFFFAOYSA-N 299.761 3.489 0 50 CGAA C[C@@H](CC(F)(F)F)NCc1ccc2nsnc2c1 820978119 RWSBMHBBQGEHAZ-ZETCQYMHSA-N 275.299 3.122 0 50 CGAA Cn1ccnc1SCC(=O)Nc1cccc2ccccc12 99481 DOMNEGVPSIUZGT-UHFFFAOYSA-N 297.383 3.304 0 50 CGAA Nc1cc(C(=O)O)cc2c1Sc1ccccc1O2 345544 YHGQKBYHNHGLJA-UHFFFAOYSA-N 259.286 3.224 0 50 CGAA CCOc1ccc(NC(=O)C[C@@H]2C[C@H]3C[C@H]3C2)cc1 2325841088 CHWVBPPRIHNHPJ-CLLJXQQHSA-N 259.349 3.460 0 50 CGAA COc1ccc(NC(=O)c2ccc(C)cc2)cc1OC 210732 MDRJAJDYSAQGBL-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1 270674 FKNMGKAEKYDAIW-QWHCGFSZSA-N 275.735 3.017 0 50 CGAA Cc1nccn1-c1ncnc2sc3c(c12)CCCC3 306827 PIUYWKFSDWVACT-UHFFFAOYSA-N 270.361 3.064 0 50 CGAA CC(=O)c1ccc(OC(=O)C2[C@H]3CCCC[C@H]23)cc1 357459 HSMYBDZETQHDIU-KBPBESRZSA-N 258.317 3.231 0 50 CGAA Cc1nnc(SCC(=O)Nc2c(C)cccc2C)s1 375337 FBXLQMZQMSITIG-UHFFFAOYSA-N 293.417 3.194 0 50 CGAA O=C(CSc1ccccn1)Nc1cc(F)c(F)cc1F 732317 YYAQFTUYWHXQPI-UHFFFAOYSA-N 298.289 3.230 0 50 CGAA CCOC(=O)[C@@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1 757068 YWLKZPFADZUVNW-GSVLIZDISA-N 291.435 3.086 0 50 CGAA CN(C(=O)CSc1nc2ccccc2[nH]1)c1ccccc1 1267703 QVDDOPREWQMDKS-UHFFFAOYSA-N 297.383 3.318 0 50 CGAA COc1ccc2c(CN3CCCCCC3)cc(=O)oc2c1 2120887 IQDBRQIFFRQXAN-UHFFFAOYSA-N 287.359 3.178 0 50 CGAA biogenic CCCN(CCC)C(=O)[C@@H](CC)Oc1ccccc1 2752751 CWWTWVHKHRGTBA-OAHLLOKOSA-N 263.381 3.493 0 50 CGAA CC(=O)Oc1ccc(C(=O)NC2CCCCCCC2)cc1 4814231 BGYOXCFQDFPSEI-UHFFFAOYSA-N 289.375 3.455 0 50 CGAA O=C(Nc1ccc(Cl)cc1)C(=S)NC1CCCC1 4833431 KXKDEEUJAISKKF-UHFFFAOYSA-N 282.796 3.138 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)Cc2cccc(C)c2)c1 6699401 ATCQECJKAZTYAE-UHFFFAOYSA-N 297.354 3.271 0 50 CGAA CC(C)(C)c1ccc(CCC(=O)NC[C@@H]2CCCO2)cc1 10362062 TULPVRCHCYBUNN-INIZCTEOSA-N 289.419 3.212 0 50 CGAA CCc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(C(C)C)C3)n2)cc1 23153388 KIHTYEUGSFXVCF-OAHLLOKOSA-N 297.402 3.363 0 50 CGAA CC1(C)CN(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CCO1 229746409 GUTSZAYQAOOQAP-IIYDPXPESA-N 294.439 3.022 0 50 CGAA CCCC[C@@H]1CCCN1C(=O)c1ccc(O)c(OC)c1 67758100 BMHQESDYJIVALY-CYBMUJFWSA-N 277.364 3.196 0 50 CGAA Cc1ccn2c(/C=C/C(=O)O)c(-c3ccccc3)nc2c1 35622803 PHDWLZXGTMYRDG-BQYQJAHWSA-N 278.311 3.408 0 50 CGAA CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1 124006791 RJOVVWOESCKFGX-UHFFFAOYSA-N 283.299 3.451 0 50 CGAA CC(C)[C@H](SCc1ccccc1)C(=O)N1C[C@H]2C[C@@H]2C1 600219069 KUHHXKKFINJMRK-OAGGEKHMSA-N 289.444 3.423 0 50 CGAA CCc1cc(O)nc(SCCSC(C)(C)C)n1 242242286 XTNLETYKWCDIOT-UHFFFAOYSA-N 272.439 3.368 0 50 CGAA O=C(c1cc2ccccc2o1)N1CCC([C@@H]2CCCN2)CC1 261945057 MDXXMFNXSTVPQC-HNNXBMFYSA-N 298.386 3.037 0 50 CGAA CCSc1ccc(-c2c(C)nn(CC(=O)O)c2C)cc1 32586975 ZELSSHTVTLYVOK-UHFFFAOYSA-N 290.388 3.364 0 50 CGAA CNC(=O)c1ccc(C)c(NCc2ccc(C)c(OC)c2)c1 241277601 LHMCEAOGHKLBSV-UHFFFAOYSA-N 298.386 3.284 0 50 CGAA Cc1cccnc1CN(C)Cc1cnc(CC2CCCC2)[nH]1 97572179 PQHSEMPPWSMDED-UHFFFAOYSA-N 298.434 3.478 0 50 CGAA CCOC(=O)c1ccc2nccc(Br)c2c1 91692846 YSIDFEJBSYYMDZ-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA Cc1nc(C)c(C(=O)NC[C@H](C)c2ccc(Cl)cc2)o1 97757937 DOXBLVFVMUUVMV-VIFPVBQESA-N 292.766 3.478 0 50 CGAA CCCCOc1ccc(C)cc1-c1ncc(F)c(=NC)[nH]1 534591478 FZOYIZYFCGHANQ-UHFFFAOYSA-N 289.354 3.234 0 50 CGAA CC(C)=CCC/C(C)=C/CN1CCC[C@H]1C(=O)O 534676141 HHSGZQQWAXEOHS-SSUFTNFISA-N 251.370 3.228 0 50 CGAA C[C@H](N[C@@H](CC1CCC1)c1ccccc1)c1cn(C)nn1 585134624 COAVCXWSCNYYOI-BBRMVZONSA-N 284.407 3.397 0 50 CGAA CCc1ccc(CN2CCC(Oc3ccncc3)CC2)nc1 670447963 TXZJYTLFMBADLE-UHFFFAOYSA-N 297.402 3.082 0 50 CGAA Cc1cnccc1CNC(=O)N[C@@H]1CCC[C@@H](C)CC1 276240458 BFDSTQQDWLCADD-IUODEOHRSA-N 275.396 3.158 0 50 CGAA C[C@H](NC(=O)c1noc2c1CCCCC2)C1CCCC1 186980770 HDZRKALJRGDWTJ-NSHDSACASA-N 276.380 3.252 0 50 CGAA Cc1occc1C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1 190246660 QRQWXOUUVPMCPG-HOCLYGCPSA-N 285.343 3.096 0 50 CGAA Cc1nc(C(C)C)oc1CNC(=O)[C@@H]1CCC(F)(F)C1 646360471 GARFHYFYZKDPGP-SNVBAGLBSA-N 286.322 3.158 0 50 CGAA C=CC(=O)N(C)[C@@H]1CCCc2c(OC)ccc(Cl)c21 585141312 SMWXPIBKOPLFSI-GFCCVEGCSA-N 279.767 3.370 0 50 CGAA O=C(O)c1cccn1-c1cc(Cl)cc(Cl)c1 12404843 YQODFWSQJIVXJG-UHFFFAOYSA-N 256.088 3.482 0 50 CGAA Cc1ccnc(NC(=O)C[C@@H](C)n2nc(C)c(C)c2C)c1 16624044 KCPIHXZHTRMEMY-LLVKDONJSA-N 286.379 3.102 0 50 CGAA CSCCN(C)C(=O)CC(C)(C)c1ccccc1 152609831 YGOCOILBPNXEJW-UHFFFAOYSA-N 265.422 3.176 0 50 CGAA Fc1cccc2ncc(-c3ccc(N4CCCC4)nn3)cc12 1875244344 HLEFLNBMYUUDTA-UHFFFAOYSA-N 294.333 3.431 0 50 CGAA O=C(NCCC1=CCCCC1)c1cc2ccccc2oc1=O 434079 GJEOLQWAJQRAKL-UHFFFAOYSA-N 297.354 3.413 0 50 CGAA biogenic Cc1cc2nnc(S[C@@H]3CCCC3(C)C)n2c(C)n1 225638728 UNOBTEDTODUXHZ-LLVKDONJSA-N 276.409 3.412 0 50 CGAA COc1ccc(NC(=O)OCc2ccccc2)cc1 2838969 DAFWYDWMSROEDV-UHFFFAOYSA-N 257.289 3.444 0 50 CGAA in-vitro c1ccc2c(c1)CC[C@H](Nc1nnc(C3CCC3)o1)C2 849160662 IDNCCGJNXZAKMM-AWEZNQCLSA-N 269.348 3.307 0 50 CGAA CCc1nc(NC(=O)[C@@H](C)c2c(F)cccc2F)ns1 1875323023 SKCIPWHTWFMTOF-ZETCQYMHSA-N 297.330 3.121 0 50 CGAA C=CC(=O)N[C@H](C)c1csc(-c2ccccc2F)n1 1775997298 FNZPFWJCDOAPML-SECBINFHSA-N 276.336 3.312 0 50 CGAA O=C1Nc2ccccc2CC[C@@H]1N1CCCCCCC1 252496975 PWUYHPPKVWCEAM-INIZCTEOSA-N 272.392 3.206 0 50 CGAA CCCCN(Cc1nnc(C)s1)C1CCCC1 299788819 VXTMYXLIXYBIIG-UHFFFAOYSA-N 253.415 3.391 0 50 CGAA O=C(O[C@@H]1C[C@H]2CC[C@H]1C2)c1cc(Cl)ccn1 685945206 YJJAIKJLARPJMJ-HOTUBEGUSA-N 251.713 3.080 0 50 CGAA Cc1cc2n(n1)[C@@H](c1cccnc1)Nc1ccccc1-2 817673 GNFKXLUCRGCZTF-INIZCTEOSA-N 262.316 3.226 0 50 CGAA COc1ccc(CNCc2cc(OC)ccc2OC)cc1 172173 DSTLUOCIHATZDD-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1 361949 YDTZPHQQAHMKEW-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA CCOc1ccccc1CNCc1ccc(OC)cc1 378557 CSBGVZKANSYCDS-UHFFFAOYSA-N 271.360 3.384 0 50 CGAA COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)CC2=O 391893 ORJDDOBAOGKRJV-CQSZACIVSA-N 270.284 3.107 0 50 CGAA biogenic,in-vitro Sc1ncnc(S)c1-c1ccc(Cl)cc1 392470 WHNSLWWUEIYXAO-UHFFFAOYSA-N 254.767 3.374 0 50 CGAA Nc1cc2c(cc1Br)-c1ccccc1[C@H]2O 401246 UOKLBOQEDRSRDJ-CYBMUJFWSA-N 276.133 3.093 0 50 CGAA CCOC(=O)N[C@H](OCC(C)C)C(Cl)(Cl)Cl 2141163 XVGZGLPHXJODQQ-SSDOTTSWSA-N 292.590 3.101 0 50 CGAA CCc1noc(C)c1C(=O)N[C@@H](CC)c1ccccc1 6725633 HGSTWPQYMDWUOP-ZDUSSCGKSA-N 272.348 3.427 0 50 CGAA CCCCc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 6741491 MLGVTFXBWUZHRU-OAHLLOKOSA-N 276.380 3.330 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 9230779 IOQOWVUYLGNHTD-UHFFFAOYSA-N 268.316 3.287 0 50 CGAA Cc1ccsc1CN1CC[C@@](O)(c2ccccc2)C1 20910092 IEFKKXUTSNLVBO-INIZCTEOSA-N 273.401 3.150 0 50 CGAA CC(C)c1ccsc1C(=O)N1CCC[C@@]2(CCNC2)C1 343514433 JSMNKFBAEJYKTJ-INIZCTEOSA-N 292.448 3.087 0 50 CGAA CCc1ncc2c(n1)CN(c1ccc3ccccc3n1)C2 67674062 VNFVOPMERGHRGC-UHFFFAOYSA-N 276.343 3.107 0 50 CGAA CC[C@@H](C)N(C(=O)Cc1ccccn1)C1CCCC1 65374820 CHHHPZSWNZOJAN-CYBMUJFWSA-N 260.381 3.194 0 50 CGAA CCOC(=O)c1c(-c2sccc2Cl)c[nH]c1N 167611 RFBNTDJQSDBZEG-UHFFFAOYSA-N 270.741 3.156 0 50 CGAA CCC[C@H](NC(=O)C1CCOCC1)c1ccccc1 67697214 AOAMVLAPAAAESG-HNNXBMFYSA-N 261.365 3.071 0 50 CGAA Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cn1 229503172 PKJSWRASMJLLPF-JKIFEVAISA-N 272.392 3.335 0 50 CGAA c1ccc(COc2cccc(-n3ccnc3)c2)cc1 146973869 UBSCVJXDVFKAJR-UHFFFAOYSA-N 250.301 3.451 0 50 CGAA CCc1nc(-c2cccc(Br)c2)no1 38537371 RBPLXDKBWCYAJF-UHFFFAOYSA-N 253.099 3.062 0 50 CGAA in-vitro Cc1nccn1CCCNCC[C@H](C)CCCC(C)(C)O 32547884 SAFBJMPFHZSTAL-OAHLLOKOSA-N 295.471 3.139 0 50 CGAA CCc1noc(C)c1NC(=O)NC[C@@H]1C[C@H]1c1ccccc1 155259361 WGQGVSMBJSVJCI-KBPBESRZSA-N 299.374 3.471 0 50 CGAA Oc1cccc([C@@H]2CN(CCCc3ccccc3)CCO2)c1 127034774 VEGZKOVXCOCUFG-IBGZPJMESA-N 297.398 3.398 0 50 CGAA c1ccc(CCCN2CCC[C@H](CN3CCCC3)C2)cc1 32511599 MSOIMAROVVKBGP-LJQANCHMSA-N 286.463 3.427 0 50 CGAA Cc1c[nH]c([C@@H](C)NC(=O)c2ccccc2C(F)(F)F)n1 223292255 CQDNUMZNSVVHHJ-SECBINFHSA-N 297.280 3.228 0 50 CGAA CCNC(=O)c1ccc(C)c(NC(=O)[C@H]2CC=CCC2)c1 44689084 UUIOFPLFNGOJSW-ZDUSSCGKSA-N 286.375 3.040 0 50 CGAA Cc1cc(C(=O)N2CCC[C@H]2c2c(C)noc2C)c(C)o1 223025948 RFYPBJOFKYCXFF-AWEZNQCLSA-N 288.347 3.479 0 50 CGAA CCCn1cc(C(=O)Nc2cccc(-c3cnco3)c2)cn1 180886040 DTAITFOBPSVKLW-UHFFFAOYSA-N 296.330 3.200 0 50 CGAA Cc1ncc(Cl)cc1NCc1ccc(C(=O)O)s1 143935558 JNWKYGDFHVZHGQ-UHFFFAOYSA-N 282.752 3.415 0 50 CGAA Nc1ccc(Cl)c(Cl)c1I 90485910 DJDQWIYKWLGIJE-UHFFFAOYSA-N 287.915 3.180 0 50 CGAA COCCN(Cc1cscn1)Cc1ccccc1C 244773737 PFNKPSHLCFSQCP-UHFFFAOYSA-N 276.405 3.100 0 50 CGAA Cc1cc(-c2cc(F)cc3c2O[C@@H](CN)C3)ccc1F 299790300 BPQWRXTUDTXOFQ-CYBMUJFWSA-N 275.298 3.202 0 50 CGAA FC(F)(F)Cn1ncnc1[C@@H]1C[C@H]1c1ccccc1 825691963 XTKLUEFPRAJREL-WDEREUQCSA-N 267.254 3.112 0 50 CGAA COc1ccc(Cn2nc(C3CC3)nc2C2CC2)cc1 408525058 JDZYIBHSSPYMKZ-UHFFFAOYSA-N 269.348 3.090 0 50 CGAA c1ccc2oc(N[C@H]3CCO[C@@H]3c3ccncc3)nc2c1 408514229 WMWPRTRGRLAJAD-DZGCQCFKSA-N 281.315 3.165 0 50 CGAA C[C@@H]1C[C@@H]1c1nc([C@@H](NC(=O)OC(C)(C)C)C2CC2)no1 221764095 NVRYYPPXKJSANG-MIMYLULJSA-N 293.367 3.169 0 50 CGAA CC(C)[C@@H](c1ccccc1)c1nc(-c2ncccn2)no1 270797905 NCKYQDQZPYBNET-ZDUSSCGKSA-N 280.331 3.315 0 50 CGAA CC(C)[C@H](C(=O)N[C@H](CO)c1ccccc1)c1ccccc1 272235930 WOHJDEWTKBKTQV-MSOLQXFVSA-N 297.398 3.276 0 50 CGAA CC(C)(C)OC(=O)Nc1c(N)cccc1Br 89194818 VQSGCPJZDGFDJL-UHFFFAOYSA-N 287.157 3.378 0 50 CGAA in-vitro O=C(CSC1=Nc2ccccc2C1)Nc1ccc(O)cc1 169992935 MFEANQJNBCFKJY-UHFFFAOYSA-N 298.367 3.350 0 50 CGAA Cc1cc(C(=O)Nc2ccc(-n3cnnc3)cc2)sc1C 170617623 HXNNWOGRMMSLND-UHFFFAOYSA-N 298.371 3.198 0 50 CGAA c1cnc(NCc2cnc(-c3cccs3)s2)nc1 170603095 KQAPPDIEMJIROM-UHFFFAOYSA-N 274.374 3.274 0 50 CGAA Cc1ccc2ncc(CN3CCOc4cc(F)ccc43)n2c1 170606984 ZCWPEPSIMNTUJF-UHFFFAOYSA-N 297.333 3.181 0 50 CGAA CCC[C@@H]1C(=O)N(c2cccc(C(F)(F)F)n2)N=C1C 634612061 MDZXMCLLTUFJAX-VIFPVBQESA-N 285.269 3.239 0 50 CGAA CC(C)C[C@H](NCCc1ncccn1)c1ccccc1 1875270018 HOWGLEYZXGOMNH-INIZCTEOSA-N 269.392 3.396 0 50 CGAA Cc1nc(N2CC[C@H](N3CCCCC3)C2)c2ccccc2n1 1506402379 XRLPVNLGTYYKOL-HNNXBMFYSA-N 296.418 3.003 0 50 CGAA COCCCN(C)C[C@]1(c2ccccc2)CC1(C)C 1529195254 HKISUNIPFBUVRC-KRWDZBQOSA-N 261.409 3.323 0 50 CGAA Cc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1 2860486 LIWVQZXHYAWLQO-UHFFFAOYSA-N 265.312 3.033 0 50 CGAA CCn1c(S)nnc1COc1ccc(Cl)cc1C 6144987 JWWLHFMBNXECJX-UHFFFAOYSA-N 283.784 3.128 0 50 CGAA in-vitro C=CC(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1 1875365992 KRHOIHZJNNJPQT-UHFFFAOYSA-N 272.323 3.199 0 50 CGAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1F 6726576 KOGUQGZBIKWVGY-UWVGGRQHSA-N 297.713 3.085 0 50 CGAA COc1nc(NCc2csc3c2CCCC3)ncc1F 1772701332 KWLOTOWBEBIQJP-UHFFFAOYSA-N 293.367 3.177 0 50 CGAA CCc1cc(-c2cccc(O)c2)nc(N2CCCCC2)n1 1772807354 NKJZQCBEHVKPMV-UHFFFAOYSA-N 283.375 3.402 0 50 CGAA COc1cc(C(=O)O)ccc1OCc1cccc(C)c1 11897371 GXKAZCBDYCYSBE-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA FC(F)(F)c1nc2c(Br)cccc2[nH]1 5425402 MWSWJWXZVTVPEQ-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC1CCC1 12706644 FGYYILWSQWFIAB-LLVKDONJSA-N 268.364 3.050 0 50 CGAA Cc1cc(C)nc(S[C@@H](C)C(=O)NC2CCCCC2)n1 13942659 APDKXILJZDUREH-LBPRGKRZSA-N 293.436 3.023 0 50 CGAA CC(C)[C@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2 117194970 BKAATVXQULHIHM-CYBMUJFWSA-N 275.348 3.066 0 50 CGAA C[C@H]1CCN(Cc2ccc(F)cc2C(=O)O)[C@@H](C)C1 221482341 YEEHXIOCOCLQMB-QWRGUYRKSA-N 265.328 3.144 0 50 CGAA CC1(NC(=O)N[C@H]2CCCc3sccc32)CCC1 136591574 FNDUSNDOWZLLRG-NSHDSACASA-N 264.394 3.367 0 50 CGAA C=CC(=O)N1CCC[C@@]2(CCCc3ccccc32)C1 848979568 RHLKRHFMRWMORQ-KRWDZBQOSA-N 255.361 3.069 0 50 CGAA CC[S@@](C)(=O)=NC(=O)C[C@H](C)CCc1ccccc1 1875271136 AABWPFKTOMBQFD-BFUOFWGJSA-N 281.421 3.290 0 50 CGAA COc1ccc(-c2noc([C@@H]3CC4(CCCC4)CN3)n2)cc1 1875279457 JDCYRAGGQQWARB-AWEZNQCLSA-N 299.374 3.340 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1ccc(F)cc1Cl 1875378779 KBXRQIUMWLRZIS-ZBEGNZNMSA-N 257.736 3.198 0 50 CGAA Cn1c(Oc2ccc(F)cn2)nc2c(F)cccc21 1875326765 JENUQHVHBBZAII-UHFFFAOYSA-N 261.231 3.039 0 50 CGAA CCn1ccc(CN(C)c2nnc(-c3cccnc3)s2)c1 1875318031 BANHBCRTUAIZLV-UHFFFAOYSA-N 299.403 3.058 0 50 CGAA CC1(CN[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)CCC1 252487511 HXBJYGSQKJJBQM-QGZVFWFLSA-N 296.455 3.460 0 50 CGAA C[C@@H](Cc1ccccc1)NC[C@](C)(O)c1ccccc1 62186123 GAINZRFXVQNBJZ-YJBOKZPZSA-N 269.388 3.115 0 50 CGAA Cc1cncc(NC2CCC(C(F)(F)F)CC2)n1 663373756 VKUHRBXQNDEJDV-UHFFFAOYSA-N 259.275 3.318 0 50 CGAA CC1=CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 104453 LHVURJPANMAZOO-UHFFFAOYSA-N 293.322 3.085 0 50 CGAA Nc1cc(Cl)ccc1Nc1ccccc1C(=O)O 119579 HMVPMZFEYCGSTC-UHFFFAOYSA-N 262.696 3.364 0 50 CGAA CCc1nnc2c3c4c(sc3nc(C)n12)CCCC4 124582 ARSJCMVYNVGXPC-UHFFFAOYSA-N 272.377 3.089 0 50 CGAA O=C(COc1ccccc1Cl)c1ccc(O)cc1O 130921 XFCGAVRGFSQLGE-UHFFFAOYSA-N 278.691 3.013 0 50 CGAA COc1cc(OC)cc(C(=O)OCc2ccccc2)c1 150947 VHUDQNVLBIGFHU-UHFFFAOYSA-N 272.300 3.061 0 50 CGAA COc1ccc(CN[C@H]2CCCC[C@@H]2C)c(OC)c1 182887 XQVGEFBUWFDHKZ-WFASDCNBSA-N 263.381 3.372 0 50 CGAA CCOC(=O)C[C@@]1(c2ccccc2)CCOC(C)(C)C1 346339 WUOSKYAFJQPRJX-KRWDZBQOSA-N 276.376 3.467 0 50 CGAA Cc1cccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 399249 JOTYUCKTBDODKY-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA Cc1ccc(NC(=O)Nc2ncccn2)cc1Cl 401908 YLLAZBVNZTUCKV-UHFFFAOYSA-N 262.700 3.082 0 50 CGAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cccnc1 460621 RCFGIJNWRVDOBP-LLVKDONJSA-N 270.307 3.202 0 50 CGAA Cc1ccc(S[C@H](C)C(=O)NCc2cccnc2)cc1 555050 WNPGOIQBTDWGPU-CYBMUJFWSA-N 286.400 3.187 0 50 CGAA COCCOC(=O)Nc1cc(Cl)cc(Cl)c1 2143136 JYNGOKBGCPEBCV-UHFFFAOYSA-N 264.108 3.188 0 50 CGAA Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1 2651616 ATKRMENXGNZBKM-CYBMUJFWSA-N 287.384 3.135 0 50 CGAA CCn1ccc(CN2CC[C@@H](c3ccccc3)CCC2=O)n1 2356165936 RHLILVLKDKUJDE-INIZCTEOSA-N 297.402 3.199 0 50 CGAA C[C@H](O)CNCCCOc1ccc2ccccc2c1Cl 2881654 CHCCNUBWGGOQAJ-LBPRGKRZSA-N 293.794 3.233 0 50 CGAA Cc1cccc(OCC(=O)Nc2cccc3nsnc23)c1 3902646 DYPPQPVYPPGRKA-UHFFFAOYSA-N 299.355 3.017 0 50 CGAA COc1cccc2c(N)c(C(=O)c3ccccc3)oc12 4299193 INMTUPHHOLFIEJ-UHFFFAOYSA-N 267.284 3.255 0 50 CGAA C[C@@H]1CCc2onc(C(=O)N[C@H]3CCCC[C@H]3C)c2C1 2805564 NAZZJSRJVBZECG-WZRBSPASSA-N 276.380 3.108 0 50 CGAA COc1ccc(OCCCOc2ccc(C=O)cc2)cc1 2985082 JZCGEBBPQOEIME-UHFFFAOYSA-N 286.327 3.356 0 50 CGAA CCc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O 100590452 MROAUAZYCIFIHJ-GASCZTMLSA-N 283.371 3.485 0 50 CGAA Cn1c(-c2ccc(-c3ccn[nH]3)o2)nc2ccccc21 67883593 LKZHNQJZRWXPCX-UHFFFAOYSA-N 264.288 3.223 0 50 CGAA CCOc1c(OC)cccc1C(=O)NCc1ccccc1 25493517 DJUHHGOJIVQALL-UHFFFAOYSA-N 285.343 3.024 0 50 CGAA Cc1csc(C2(NC(=O)Cc3ccoc3)CCCC2)n1 124307615 MYDIOIFMWQRMDO-UHFFFAOYSA-N 290.388 3.173 0 50 CGAA COc1ccc(Oc2ccccc2CN2CCOCC2)cc1 67515141 HEZSQSWAJCYNCM-UHFFFAOYSA-N 299.370 3.320 0 50 CGAA C[C@@H](CC1CCCC1)C(=O)N1CC(CC(F)F)C1 425075700 IFRVUDOXCRIBTF-JTQLQIEISA-N 259.340 3.316 0 50 CGAA CCc1cc2c(N[C@@H]3CCCc4c[nH]nc43)ncnc2s1 330151957 NSIFROBHYOEDSP-GFCCVEGCSA-N 299.403 3.466 0 50 CGAA CN(Cc1ncc[nH]1)C(=O)c1ccc(Oc2ccccc2)o1 67966382 OTKURZTXIZGAFS-UHFFFAOYSA-N 297.314 3.067 0 50 CGAA Cc1c(NCc2ncc([C@@H](C)O)s2)cccc1N(C)C 252507266 WFQWMIOJLYVQLS-LLVKDONJSA-N 291.420 3.183 0 50 CGAA O=C1c2ccccc2OC[C@@]12C[C@@H]2c1ccccc1 4050552 AWXJBGPSGPZWGA-RHSMWYFYSA-N 250.297 3.436 0 50 CGAA C[C@H](NC(=O)c1cc2ccccc2s1)c1ccnc(O)c1 355249434 BYPICKKXRSDHPH-JTQLQIEISA-N 298.367 3.493 0 50 CGAA CC(C)c1nc(CN(C)Cc2noc3c2CCCC3)co1 216036757 WVJSWOGQSCRQRV-UHFFFAOYSA-N 289.379 3.297 0 50 CGAA COc1cc(F)ccc1NNC(=O)C[C@H](C)C(C)(C)C 253417216 NGSJBLHQYNVZLU-JTQLQIEISA-N 282.359 3.350 0 50 CGAA CCCC(=O)Nc1cccc(NC(=O)C2CC2)c1C 36567580 KFWCDIMMVYVHQI-UHFFFAOYSA-N 260.337 3.082 0 50 CGAA C[C@H](O)[C@@H]1CCN(C(=O)N[C@H](C)[C@@H](C)C2CCCCC2)C1 239882251 DASHEWAIGFZBDP-HGTKMLMNSA-N 296.455 3.004 0 50 CGAA CN(Cc1ccc(OC2CCCC2)cc1)Cc1ncc[nH]1 216073284 DFGRZDSWYGZPOK-UHFFFAOYSA-N 285.391 3.363 0 50 CGAA O=C(O)CCN1Cc2ccccc2[C@@H](c2ccccc2)C1 238165929 UABKVQLHBNNDSY-QGZVFWFLSA-N 281.355 3.109 0 50 CGAA O=C1CCCN1[C@@H]1CCCN([C@H]2C=CCCCCC2)CC1 606433205 WRJGRBSIHXEDQQ-DLBZAZTESA-N 290.451 3.352 0 50 CGAA Cc1coc(C)c1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O 286409349 OETZYSDUFLDMAJ-ZNMIVQPWSA-N 291.391 3.052 0 50 CGAA Cc1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(C)s1 179306067 WAEUXWLEIOOBQA-UHFFFAOYSA-N 298.770 3.482 0 50 CGAA O=C(CC1CCCC1)N1CCC(Oc2cccnc2)CC1 90685760 YGAWAEYXQLNASE-UHFFFAOYSA-N 288.391 3.032 0 50 CGAA CC(C)=CCC[C@]1(C)CCC(=O)N(CCc2c[nH]cn2)C1 91494230 XTHRBTQIMLMFCR-QGZVFWFLSA-N 289.423 3.327 0 50 CGAA CCOC(=O)NCCCCCN1[C@H](C)CCC[C@H]1C 96027365 RUCSHZZSHWNIGN-ZIAGYGMSSA-N 270.417 3.166 0 50 CGAA CNc1ccnc(-c2ccc([C@H](C)N3CCCC3)cc2)n1 97638080 BEKZMCJDQPRSQT-ZDUSSCGKSA-N 282.391 3.342 0 50 CGAA C1=C[C@H]2CC[C@H]1[C@H]1[C@H]2[C@H]2N=N[C@@H]1[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2 252427912 JYYHXKDYHIIMMO-IXFJQXKMSA-N 252.361 3.470 0 50 CGAA C[C@H](NC(=O)c1cc2c(s1)CC[C@@H](C)C2)[C@H]1CCCO1 253961008 HXSXBZNWZFTCMS-NTZNESFSSA-N 293.432 3.170 0 50 CGAA CCCN(Cc1cc(C2CC2)on1)[C@H]1CCCC[C@@H]1O 1565513856 GSODLJXLLIJENB-GJZGRUSLSA-N 278.396 3.068 0 50 CGAA CCN(CC)Cc1c(F)cccc1Br 85476839 WTAAMIGGRUJHAL-UHFFFAOYSA-N 260.150 3.430 0 50 CGAA in-vitro CC(C)(C)[C@H]1OCCC[C@H]1CNC(=O)NC1CCCCC1 170631318 PRQXKBIOKODOBV-ZFWWWQNUSA-N 296.455 3.460 0 50 CGAA Cc1nc(C(=O)Nc2ccc(C)c3ncccc23)co1 188120159 FLBSFPSSZQBLKW-UHFFFAOYSA-N 267.288 3.092 0 50 CGAA O=C(N1CCc2ccccc21)N(Cc1ccccn1)C1CC1 192498217 ZFRGJTRJDSSPRC-UHFFFAOYSA-N 293.370 3.229 0 50 CGAA CC(=O)c1ccc(N2C[C@@H](c3ccccc3)OC[C@H]2C)nc1 192654437 GDOYBAFTRRBVMR-DYVFJYSZSA-N 296.370 3.251 0 50 CGAA Cc1ccc(C)c(CN(C)Cc2ncccc2C(=O)O)c1 652437281 HQNXPHRNTZJHMV-UHFFFAOYSA-N 284.359 3.029 0 50 CGAA O=C([C@H]1CCCN1c1ccccc1)N1CCC12CCCC2 652568380 BOUCKYXBPHCCGX-MRXNPFEDSA-N 284.403 3.201 0 50 CGAA Cn1ccnc1C[C@H]1CCCN(C[C@@H]2CC=CCC2)C1 221828609 DTADJRWVIXJONH-HZPDHXFCSA-N 273.424 3.031 0 50 CGAA COC(=O)c1cc2c(Br)cccc2s1 8729978 AOQIBJZMRMVKSH-UHFFFAOYSA-N 271.135 3.450 0 50 CGAA in-vitro COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl 131801148 DEWWPONINIPDIS-SECBINFHSA-N 253.729 3.333 0 50 CGAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1 5046980 CGRCVDYHSCFEQX-AWEZNQCLSA-N 270.357 3.446 0 50 CGAA CC[C@H](C)NCc1cccc(Oc2ncccn2)c1 13731600 FHRRAHXOHNWRKS-LBPRGKRZSA-N 257.337 3.157 0 50 CGAA O=S(=O)(Cc1ccccc1F)NCCC1=CCCCC1 16579013 QTKSGQDEYIMTHM-UHFFFAOYSA-N 297.395 3.136 0 50 CGAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1cccnc1 16605189 WOVQOICIYYXYDV-QGZVFWFLSA-N 298.386 3.172 0 50 CGAA C/C=C/c1ccc(OCCN[C@@H](C)CC)c(OC)c1 2823933 JEHZDJMLLHHFOG-IYNGYCSASA-N 263.381 3.495 0 50 CGAA Cc1scnc1[C@@H](C)NC(=O)c1cccc2cc[nH]c12 1857695070 SEDXTXUIVAKATH-SECBINFHSA-N 285.372 3.424 0 50 CGAA Cn1ccc2cc(-c3nccn3C[C@H]3CCOC3)ccc21 1857727079 KGEFVBWFGOZDEO-CYBMUJFWSA-N 281.359 3.078 0 50 CGAA Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 130233 XUNAVIWFCXQWCJ-UHFFFAOYSA-N 279.295 3.354 0 50 CGAA in-vivo O=Cc1cc(Br)sc1Br 334381 GBJBDOWMZMXKCD-UHFFFAOYSA-N 269.945 3.086 0 50 CGAA in-vitro O=c1c(Oc2ccccc2F)coc2cc(O)ccc12 390698 HRRFNGSXGVNKIR-UHFFFAOYSA-N 272.231 3.430 0 50 CGAA in-vitro c1ccc2ncc(CN3CC[C@@H](c4cnccn4)C3)cc2c1 952995467 NIVWFJKEOCBADR-MRXNPFEDSA-N 290.370 3.014 0 50 CGAA CC1(C)C[C@@H](c2nc(-c3cc[nH]n3)no2)c2ccccc2O1 1875286620 XWGDPDCLNSAAQG-LLVKDONJSA-N 296.330 3.153 0 50 CGAA C[C@H](NC(=O)C[C@@H]1CC[C@H]1N)c1cccc2ccccc12 1875317284 SZJURFSXWYZZEZ-RVSPLBMKSA-N 282.387 3.144 0 50 CGAA Cc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)o1 45614 LEBFXWUDMPQXCH-VOTSOKGWSA-N 285.299 3.247 0 50 CGAA CCOc1ccc(Br)c(Br)n1 330987 VLCVJSBREKMGOG-UHFFFAOYSA-N 280.947 3.005 0 50 CGAA CC(C)n1nccc1-c1cc(-c2ccc(F)cn2)n(C)n1 2325798123 OLLYDINHURIMCL-UHFFFAOYSA-N 285.326 3.066 0 50 CGAA CC(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 30065 GSUVHRYBWWKCLY-UHFFFAOYSA-N 274.364 3.098 0 50 CGAA COc1cc(C=O)ccc1OC(=O)c1ccccc1Cl 242211 PXMDYNSNBXIDHA-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA biogenic COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12 291800 DBZIRVVVKQSNGT-UHFFFAOYSA-N 292.294 3.345 0 50 CGAA Cc1ccc(OCCn2c(=O)oc3ccc(C)cc32)cc1 386019 GMCJFCMWJRYREX-UHFFFAOYSA-N 283.327 3.290 0 50 CGAA Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)c(C)c1 464699 KMGAHUVRNWOHRL-UHFFFAOYSA-N 293.374 3.033 0 50 CGAA COC(=O)c1cccc(Nc2nc3ccccc3nc2C)c1 497358 GYACLAKONSJCGM-UHFFFAOYSA-N 293.326 3.468 0 50 CGAA Cc1ccc(OCCNC(=O)c2ccc(C)c(C)c2)cc1 1906244 IMEHBSBZAOHPDZ-UHFFFAOYSA-N 283.371 3.421 0 50 CGAA S=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1 2836809 UFOJHOBTUJFOEG-UHFFFAOYSA-N 283.396 3.361 0 50 CGAA CCCCNCCOCCOc1ccc(Cl)cc1 2975073 JOCMUOAHUMRCJI-UHFFFAOYSA-N 271.788 3.125 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)c(C)c1 3368492 RJWCNWNNABAKHU-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)NCc2ccccc2)c1 3607427 ADDINUHCMMUVGF-CQSZACIVSA-N 269.344 3.079 0 50 CGAA CC[C@@H](C)Sc1nnc(NC(=O)c2ccco2)s1 4731645 NHLQKUVCUGONLD-SSDOTTSWSA-N 283.378 3.274 0 50 CGAA CCCN(Cc1cccnc1)Cc1[nH]c(CC)nc1C 55253907 XHHAJEYYTGJRNH-UHFFFAOYSA-N 272.396 3.088 0 50 CGAA CN(C)c1ccc(NC(=O)c2cccs2)cc1F 57291665 ZJHDOUWFAROATA-UHFFFAOYSA-N 264.325 3.206 0 50 CGAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N(C)C 20117184 MVYAMPXZDUEUPL-ZDUSSCGKSA-N 269.344 3.209 0 50 CGAA Cc1cc2ncn(-c3cccc(-n4cnnc4)c3)c2cc1C 65374498 CQSUULJOJIEUQJ-UHFFFAOYSA-N 289.342 3.223 0 50 CGAA C[C@H](N[C@H](C)[C@@H](O)Cc1ccccc1)c1cccc(O)c1 249512626 IMYHOPSJDGRZRY-IYOUNJFTSA-N 285.387 3.035 0 50 CGAA Fc1ccc(CCn2cc(-n3cccc3)cn2)cc1F 349187404 BHBGSTBAODCDHV-UHFFFAOYSA-N 273.286 3.195 0 50 CGAA CN(CC1CCC1)C(=O)c1cc(O)c2ccccc2c1 349692353 KOGAYWCSXWXHFQ-UHFFFAOYSA-N 269.344 3.418 0 50 CGAA Cc1cc([C@H](C)NCc2cccc(Cn3ccnc3)c2)no1 353382642 IIRRBBMZOGRMCA-AWEZNQCLSA-N 296.374 3.079 0 50 CGAA CC(C)(C)c1ccc2oc(N3CCC(N)CC3)nc2c1 34924841 LFHMIFVRARWHCA-UHFFFAOYSA-N 273.380 3.053 0 50 CGAA CC(=O)OCc1c(C)cc(C)c(-c2ncc[nH]2)c1C 67805470 KLUBFXRHCZQESX-UHFFFAOYSA-N 258.321 3.065 0 50 CGAA Fc1ccccc1OCCCCCN1CCCC1 2494182 GCQVSJCYZSOHGV-UHFFFAOYSA-N 251.345 3.471 0 50 CGAA CC(C)(NCc1ccc(CO)cc1)c1ccc(F)c(F)c1 253425947 BEKKKDBIZHRLRY-UHFFFAOYSA-N 291.341 3.482 0 50 CGAA CC(C)[C@H](CNC(=O)Cc1ccoc1)Cc1ccccc1 241869052 STZWJWJGKPBRRD-KRWDZBQOSA-N 285.387 3.453 0 50 CGAA Cc1nn(C)c(C)c1[C@H](C)C(=O)NC[C@@H]1CCC[C@@H](C)C1 229205197 AJRCADFFDLKBKU-TYNCELHUSA-N 291.439 3.083 0 50 CGAA Cc1ccc2[nH]c([C@@H](C)NC(=O)CCC(F)(F)F)nc2c1 243892744 AKKNFGVGZGJESE-SECBINFHSA-N 299.296 3.391 0 50 CGAA CC(C)(C(=O)NCc1ccc(C2CCC2)cc1)c1cnc[nH]1 621972500 HLOMJZQQGINUKO-UHFFFAOYSA-N 297.402 3.271 0 50 CGAA CC[C@H]1C[C@H](Cc2nc(Cc3ccccc3)no2)CCO1 253426453 QCLOOERZHVFXGA-CABCVRRESA-N 286.375 3.408 0 50 CGAA Cc1nc[nH]c1C(=O)Nc1nc2c(s1)CCCCCC2 635412412 JRLKLUSPKXDFQL-UHFFFAOYSA-N 290.392 3.086 0 50 CGAA Cc1cccc([C@@H]2CCCN(Cc3cnc(C)cn3)C2)c1 670462521 ZZEJHAXZNDBVDZ-QGZVFWFLSA-N 281.403 3.473 0 50 CGAA CC(C)(C)SCCN1CC[C@H]2OCCC[C@@H]2C1 242288018 YKLDEPQEAQKERY-CHWSQXEVSA-N 257.443 3.019 0 50 CGAA C/C=C/C=C/c1nc(N(C)Cc2ccccc2)no1 1875262969 VFTNBMVSJVXPGY-HFBSYCRKSA-N 255.321 3.295 0 50 CGAA Cc1nscc1CNc1ccc2c(c1)CCCC(=O)N2 1875284844 PZTPVERSZMQIFJ-UHFFFAOYSA-N 287.388 3.338 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1ccccc1C(C)(C)CCO 1875381541 YDSNKCQUQWBDIY-KXBFYZLASA-N 291.435 3.066 0 50 CGAA CC(F)(F)c1cc(NC(=O)[C@@H]2CC=CCC2)on1 1875307544 PZORFASRMWAHGM-MRVPVSSYSA-N 256.252 3.081 0 50 CGAA Cn1cc(Nc2nc(CCc3ccccc3)cs2)cn1 1875326613 QGWDTJHANHWZDD-UHFFFAOYSA-N 284.388 3.405 0 50 CGAA Cc1cc(C(=O)Nc2ccc3nc([C@@H](C)O)[nH]c3c2)c(C)o1 952965465 FNQDGJAULOVFQH-SECBINFHSA-N 299.330 3.078 0 50 CGAA COc1nccc(-c2nc3cccc(Cl)c3[nH]2)c1F 1776003116 VNBBKWQDADPONJ-UHFFFAOYSA-N 277.686 3.426 0 50 CGAA CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccco1 170618142 GVBOCHFLBRRCAW-LBPRGKRZSA-N 274.345 3.429 0 50 CGAA CC[C@H]1CCC[C@@H](NS(=O)(=O)CCC(C)(C)C)C1 170637319 ZRIYEVHBEQEMPV-QWHCGFSZSA-N 275.458 3.311 0 50 CGAA CC1=CC2(CCN(Cc3ccsc3)CC2)OCC1 1704298092 DGZDYNNLKMLCBY-UHFFFAOYSA-N 263.406 3.449 0 50 CGAA CC(C)N(C(=O)c1ccnn1-c1ccccc1)C(C)C 242389395 ZWUGKDLHJURLQG-UHFFFAOYSA-N 271.364 3.131 0 50 CGAA CC[C@]12C[C@@H]1CN(C(=O)CCCc1ccc(OC)cc1)C2 1772806702 IYJVZACNAVJNSB-CRAIPNDOSA-N 287.403 3.276 0 50 CGAA O=C(O)c1ccccc1-c1nc(-c2ccccc2)no1 19094086 LQGDDSTWIZEWAR-UHFFFAOYSA-N 266.256 3.102 0 50 CGAA Nc1c(Cl)cc(Br)cc1Br 157260 MFROLNRQDCAZCD-UHFFFAOYSA-N 285.366 3.447 0 50 CGAA in-vitro Cc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1 245716 SVABMWFVPXLQMA-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA O=C(O)c1ccc(S[C@H](C(=O)O)c2ccccc2)cc1 5059701 PCHJCHLLUPNAPW-ZDUSSCGKSA-N 288.324 3.303 0 50 CGAA CC(C)c1cc(C(=O)N2CCC(F)(F)[C@H](C)C2)cc(O)n1 336017546 COBODWXHHGTSIF-SNVBAGLBSA-N 298.333 3.028 0 50 CGAA C[C@]1(NCc2ccc(C(=O)O)cc2)CCOc2ccccc21 904261694 JUTRYJJCOXXBEZ-SFHVURJKSA-N 297.354 3.172 0 50 CGAA CC(C)OCCCNc1ccc(C(F)(F)F)cn1 21741616 XVXGJUFEIKZLSW-UHFFFAOYSA-N 262.275 3.327 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1F 6726575 KOGUQGZBIKWVGY-ZJUUUORDSA-N 297.713 3.085 0 50 CGAA CCOc1ccc(C(=O)N2CCc3ccccc32)cc1 29976 UVQVUDAOGXPIHC-UHFFFAOYSA-N 267.328 3.288 0 50 CGAA CC1=C[C@H](C)C2(COC(c3ccc[n+](C)c3)OC2)[C@H](C)C1 273320 YLPVKFCCZWGVGJ-WPAPPDIDSA-N 288.411 3.165 0 50 CGAA CC(=O)Nc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 342238 JTEYBUGFWQQNQF-GFCCVEGCSA-N 298.342 3.051 0 50 CGAA CC1=C(Cl)c2ccc(Br)cc2S1(=O)=O 476235 LBCVBCXDQCOILX-UHFFFAOYSA-N 293.569 3.164 0 50 CGAA CCc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1O 462338 UADAORZIWZIJNG-UHFFFAOYSA-N 290.290 3.061 0 50 CGAA O=C(N1CCC(Cc2ccccc2)CC1)C(F)(F)F 475584 FLCQYFFPGVUUFI-UHFFFAOYSA-N 271.282 3.030 0 50 CGAA O=C(COc1ccccc1)Nc1cccc2cccnc12 556575 DBLVZPQILXYHIJ-UHFFFAOYSA-N 278.311 3.252 0 50 CGAA CCOC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1 610912 IZJVYUFSTTZQOZ-UHFFFAOYSA-N 299.330 3.211 0 50 CGAA CCc1ccc(C(=O)NCc2cccs2)s1 1053932 ULOICNLNTDHSOG-UHFFFAOYSA-N 251.376 3.302 0 50 CGAA CCCCOC(=O)c1ccc(NC(=O)NCCC)cc1 1640225 XVJWAWUENZZPHL-UHFFFAOYSA-N 278.352 3.175 0 50 CGAA COc1ccccc1NC(=O)CCCOc1ccccc1 1779430 GIOAXHDZKLIXLH-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1ccccc21 2008408 IZGMROSLQHXRDZ-INIZCTEOSA-N 273.332 3.211 0 50 CGAA in-man O=C(CCc1ccccc1)NCCc1ccc(F)cc1 2989570 UHUXQUSEVUEHII-UHFFFAOYSA-N 271.335 3.117 0 50 CGAA biogenic COc1ccc(S(=O)(=O)Oc2ccc(C)cc2C)cc1 4659223 PMOUFRKXBRGLAI-UHFFFAOYSA-N 292.356 3.080 0 50 CGAA Cc1cc(O[C@H](C)C(=O)NC2CCCC2)ccc1Cl 4842897 GAZIHJXFWHFDGZ-LLVKDONJSA-N 281.783 3.475 0 50 CGAA C[C@H](CCN1CCN(c2ccccn2)CC1)c1ccccc1 4988829 FCKZFVZCXHEJDA-QGZVFWFLSA-N 295.430 3.397 0 50 CGAA Cc1ccc(-c2ccc(CNC[C@@H](C)O)o2)cc1Cl 4999757 HARWUSPYBDEJOJ-LLVKDONJSA-N 279.767 3.379 0 50 CGAA COc1ccccc1NC(=O)NCc1ccc(C)cc1 6726049 MSCDVSHNOZLURR-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA CC[C@H](C)N(Cc1ccncc1)C(=O)c1occc1C 55404685 UNLBWEIWOYWHGA-ZDUSSCGKSA-N 272.348 3.424 0 50 CGAA CCOc1ccc2ccccc2c1C(=O)NC[C@H]1CCCO1 8382852 KRHZDFKGNAHUSK-CQSZACIVSA-N 299.370 3.147 0 50 CGAA Cc1cc(C(=O)CC(=O)C(F)(F)F)c(F)cc1Cl 100474722 MKHDLSGGKWVJRI-UHFFFAOYSA-N 282.620 3.492 0 50 CGAA C[C@H](NC(=O)c1cccc(F)c1)[C@@H]1C[C@H]2CC[C@H]1C2 101704685 HCIBVZWLKRLCDB-ASHKBJFXSA-N 261.340 3.380 0 50 CGAA Nc1ccc(Br)cc1C(=O)NC1CCCCC1 67796632 XMVGKUXWDCTWDP-UHFFFAOYSA-N 297.196 3.094 0 50 CGAA COc1ccc(CC[C@@H](C)NCc2cccnc2)cc1 23283471 YIFUOJKBAHCCEK-CQSZACIVSA-N 270.376 3.201 0 50 CGAA Nc1nn(C(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccccc12 252490976 LGVOLYKDNGKQIJ-UONOGXRCSA-N 277.327 3.062 0 50 CGAA O=C(O)CCc1cc(-c2ccc(Br)cc2)no1 207318324 BCYAVYDNWLSIST-UHFFFAOYSA-N 296.120 3.121 0 50 CGAA in-vitro Cc1nc(N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)c2cc[nH]c2n1 328834584 LYVBVPWVFIRELD-IACUBPJLSA-N 298.390 3.026 0 50 CGAA Clc1ccc(-c2noc([C@@H]3CCCO3)n2)cc1 376893 FXLXTCDBYDBSMB-JTQLQIEISA-N 250.685 3.242 0 50 CGAA CC[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1 35670717 BLMUMULYRLAEEP-KKUMJFAQSA-N 289.375 3.145 0 50 CGAA Cc1ccccc1[C@H](CC(=O)O)N1Cc2ccccc2C1=O 5752963 RWQDEWMAEJQVCK-INIZCTEOSA-N 295.338 3.167 0 50 CGAA Cc1ccc2c(c1)CC[C@@H](C(=O)Nc1c(C)ccnc1C)O2 333425513 SOVMVENMXVVQJM-INIZCTEOSA-N 296.370 3.339 0 50 CGAA CCc1nccc(-c2nccn2[C@H](CC)c2ccncc2)n1 71479529 ZQQJDKNHXYDKKQ-OAHLLOKOSA-N 293.374 3.297 0 50 CGAA Cc1ccsc1CNc1ncnc2c1ncn2C1CC1 292846142 VTKYBYVOGBCUJG-UHFFFAOYSA-N 285.376 3.143 0 50 CGAA CCC(CC)(CNC(=O)N1CCCO1)c1ccccc1 291135957 WSQJPPPWZVIADL-UHFFFAOYSA-N 276.380 3.091 0 50 CGAA COC(=O)c1cccc(-c2ccc(F)c(OC)c2)c1 97757099 FDJLHRDMGJXVLL-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA CC[C@]1(CO)CCCN(Cc2cc3ccccc3n2C)C1 91586202 QTCVEPRNLKEOJF-SFHVURJKSA-N 286.419 3.163 0 50 CGAA Cc1cc([C@@H]2CCCCN2Cc2noc(C(C)C)n2)no1 243892976 AMYNLWMJLMZXME-ZDUSSCGKSA-N 290.367 3.217 0 50 CGAA c1cncc(CCCN2CCC[C@H]2c2nccs2)c1 240971714 UBQLBHWNSQPYNA-AWEZNQCLSA-N 273.405 3.308 0 50 CGAA CN(Cc1cc(C(F)(F)F)ccc1F)CC(C)(C)CO 449430698 WIUOWVQESCAPNU-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA Nc1ncccc1CN1CC[C@H](c2cccc(Cl)c2)C1 451068483 ZQMMXGPKBUDKKY-ZDUSSCGKSA-N 287.794 3.307 0 50 CGAA CCNCc1cc(-c2ccc(Br)c(F)c2)n[nH]1 725264774 VPGIAHGGWQDTNI-UHFFFAOYSA-N 298.159 3.088 0 50 CGAA Cc1ccccc1COc1ccc(NC(N)=S)cc1 675010824 YDAOOLJGRLKMQF-UHFFFAOYSA-N 272.373 3.230 0 50 CGAA c1cc(-c2noc(C3CCN(CC4CC4)CC3)n2)cs1 1875280914 GJSXQWFFIXYJQP-UHFFFAOYSA-N 289.404 3.388 0 50 CGAA CCS[C@H]1CCCC[C@H]1NCc1noc(C2CC2)n1 170605259 JTPBZVYLMXYIBI-NEPJUHHUSA-N 281.425 3.101 0 50 CGAA CSc1ccc(N(C)C[C@@H](C)c2ccccc2)nn1 170626391 JCQKCQYRTANCQA-GFCCVEGCSA-N 273.405 3.438 0 50 CGAA CCn1cc(OCC(=O)Nc2cccc(C(C)C)c2)cn1 170613191 NAHLOHHGZVHYRO-UHFFFAOYSA-N 287.363 3.044 0 50 CGAA O=C(CCc1ccoc1)NC[C@@H]1CCO[C@H]1c1ccccc1 190188742 KFYCVUDUQKFHLB-WMZOPIPTSA-N 299.370 3.106 0 50 CGAA c1ccc([C@H]2OCCO[C@H]2c2nc(-c3ccco3)no2)cc1 656753001 HFCWLTKAUUZLRW-ZIAGYGMSSA-N 298.298 3.159 0 50 CGAA CCCC[C@@H]1CN(c2noc(CCC)n2)C[C@H](C2CC2)O1 1529142274 JUUWATGXJFYDEI-ZIAGYGMSSA-N 293.411 3.196 0 50 CGAA N=C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 75585 NKSWBGJHZIMJCJ-UHFFFAOYSA-N 256.149 3.008 0 50 CGAA in-vitro COc1ccc(NC(=O)Cc2cccs2)c(C)c1 13326890 KIJTUHYMEQGHGP-UHFFFAOYSA-N 261.346 3.246 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCC[C@H](C)C2)c(C)c1 13331849 ILMOOKDRGDEEGU-DZGCQCFKSA-N 275.392 3.329 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1 452248 FPDHLSOADQHKEZ-UHFFFAOYSA-N 297.763 3.155 0 50 CGAA in-vitro C[C@@H](OC(=O)c1cnc2c(c1)ncn2C)c1ccccc1F 132918859 WCQDEESPJRNRDP-SNVBAGLBSA-N 299.305 3.025 0 50 CGAA C[C@H](NC(=O)c1ccc2c(c1)C(C)(C)CO2)c1ccc[nH]1 810653689 LOMKBXPTIYNWNA-NSHDSACASA-N 284.359 3.176 0 50 CGAA COc1cc(C)c(-c2cccnc2N(C)C)cc1C 1241136285 KTFMAYPYYRPLSG-UHFFFAOYSA-N 256.349 3.440 0 50 CGAA COc1ccccc1CN[C@H]1CCc2ccccc2C1 23283419 YHBHOUYJBLKKRD-KRWDZBQOSA-N 267.372 3.342 0 50 CGAA CCCc1cnc(NC(=O)c2cnn(C)c2CCC)s1 2325725857 IPDNLAKMVUVYGU-UHFFFAOYSA-N 292.408 3.034 0 50 CGAA Cc1n[nH]cc1NC(=O)Nc1ccc(C(C)(C)C)cn1 2325763830 LADYNUYKFRKDJQ-UHFFFAOYSA-N 273.340 3.055 0 50 CGAA CCc1ccc(OC(=O)c2ccc(OC)cc2)cc1 70787 NEXDLSSYDDCZQY-UHFFFAOYSA-N 256.301 3.477 0 50 CGAA Cc1ccc(-n2cnc3ccccc3c2=O)cc1Cl 258181 HZUQXWJPTIAZBE-UHFFFAOYSA-N 270.719 3.348 0 50 CGAA COc1ccccc1CNC(=O)c1cccc(Cl)c1 299556 BXALAQJASDAQCX-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA biogenic Cc1cc(OCC(=O)NC(C)(C)C)cc(C)c1Cl 442365 GIKMFMTYWIESAQ-UHFFFAOYSA-N 269.772 3.250 0 50 CGAA CCC(=O)N(Cc1ccco1)C[C@H]1CCOC(C)(C)C1 466460 ZNEGVZUHORLEIQ-ZDUSSCGKSA-N 279.380 3.223 0 50 CGAA biogenic COc1nc(-c2ccccc2)ccc1-c1noc(C)n1 498615 PDLAVARVDWEODB-UHFFFAOYSA-N 267.288 3.116 0 50 CGAA CCN(CC)S(=O)(=O)c1cc(C(C)(C)C)ccc1OC 528335 KNFGPAPSUVEUKN-UHFFFAOYSA-N 299.436 3.023 0 50 CGAA CCCc1cc(C(=O)OC)c(NC(=O)OCC)s1 1055056 GPOFPDQIDIOTCD-UHFFFAOYSA-N 271.338 3.056 0 50 CGAA CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)o1 2519687 NHTYNNUQKOHTCP-UHFFFAOYSA-N 299.351 3.412 0 50 CGAA Nc1cc(-c2ccc(F)cc2)nn1-c1ccccc1 2532542 QCEVUBQDNVSIHB-UHFFFAOYSA-N 253.280 3.261 0 50 CGAA CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S 6492444 YRUBNJBQLIVBHG-UHFFFAOYSA-N 272.377 3.341 0 50 CGAA CCC(=O)Nc1cc(NC(=O)c2ccco2)ccc1C 6669810 VVTPYNOEHRFFSN-UHFFFAOYSA-N 272.304 3.189 0 50 CGAA COc1ccc(NC(=O)[C@H](C)c2ccccc2)cc1 9879739 FELFXFHGOYBLJJ-GFCCVEGCSA-N 255.317 3.437 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2ncc(C=O)s2)CC1 118036755 SFWCBFYQRUJUDJ-UHFFFAOYSA-N 296.392 3.070 0 50 CGAA CC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@H]2CCO[C@H]21 230267374 UKYIHJVSFQCJAC-DJIMGWMZSA-N 284.403 3.114 0 50 CGAA C[C@@H]1C[C@H]1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C 252467645 XPTBEZQRMJSODT-JTNHKYCSSA-N 268.360 3.270 0 50 CGAA CS(=O)(=O)c1ccc(-c2nccc3ccccc23)cc1 32587215 MAPUWRGGPLLMBC-UHFFFAOYSA-N 283.352 3.305 0 50 CGAA CCn1ncc(C(=O)Nc2cccc(Cl)c2)c1C 356076 RBROYMGARYVJQW-UHFFFAOYSA-N 263.728 3.117 0 50 CGAA CCOc1ccccc1CNC1CC(C)(C)NC(C)(C)C1 798143 IXSBXJAOUMNUOC-UHFFFAOYSA-N 290.451 3.484 0 50 CGAA CC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 2765799 AZQYZYJOSHYVQS-MNOVXSKESA-N 269.772 3.330 0 50 CGAA O[C@@H](CCNc1nc2ccccc2s1)C(F)(F)F 6943007 CVMFSFQHDCAFLX-VIFPVBQESA-N 276.283 3.022 0 50 CGAA Cc1nc(C)c(C)c(N2CCC[C@@H]2c2cccnc2)n1 370539383 SCJJUNSDILBUGG-OAHLLOKOSA-N 268.364 3.138 0 50 CGAA c1ccc(COC2CCN(Cc3cccnc3)CC2)cc1 72159475 SJRMWAAJRAYTCO-UHFFFAOYSA-N 282.387 3.263 0 50 CGAA Cc1cc(Br)c(Br)c(C)n1 71621729 NUFHOVNGPZUNTM-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA O=C(Nc1ccccc1Cl)N1CC[C@@H]2OCCC[C@@H]2C1 130409659 LRBUGBFUMZOAJA-RISCZKNCSA-N 294.782 3.373 0 50 CGAA CCN(CC[C@@H](C)SC)Cc1nc(C(C)C)no1 215611311 NQUOZTWEWDMLJW-LLVKDONJSA-N 271.430 3.157 0 50 CGAA C[C@@](O)(c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 71772219 AXIYGCZBYDVXRT-RBUKOAKNSA-N 281.399 3.416 0 50 CGAA Cc1noc(C)c1CN(C)C(=O)N[C@H](C)C1=CCCCC1 426563052 OWCPQKRUQBCPKK-LLVKDONJSA-N 291.395 3.322 0 50 CGAA CNC(=O)c1ccc(-c2ccc(OC)c3ncccc23)cc1 96136273 XOMFMRJLUZKVKE-UHFFFAOYSA-N 292.338 3.270 0 50 CGAA c1ccc(NCCCN[C@H]2CCOC3(CCC3)C2)cc1 294643138 BEEXPSPCXGHECR-INIZCTEOSA-N 274.408 3.180 0 50 CGAA Fc1cccc([C@H]2CCCCN2CCc2cn[nH]c2)c1 244899934 ZTFWSHUQDGZTED-MRXNPFEDSA-N 273.355 3.319 0 50 CGAA Cc1ccnc(NC(=S)N2[C@@H](C)CCC[C@H]2C)c1 243773317 QEPGONNQBQDXQQ-TXEJJXNPSA-N 263.410 3.350 0 50 CGAA CC1(C)O[C@@H]2C[C@@H]3CC[C@@H]4[C@]5(C)C(=O)CC[C@@H]5C[C@@]34[C@H]2O1 257356773 KDKWOMICLPCFGQ-HYQWNFHESA-N 290.403 3.312 0 50 CGAA C[C@@]1(C(=O)NC2(c3cccc(Cl)c3)CC2)CCCCO1 534650462 LMRGYAVPJVSYNE-HNNXBMFYSA-N 293.794 3.405 0 50 CGAA O=C(Nc1cncc(F)c1)N1CCCCCCC1 282110279 ZYCKGBVNZLMDGO-UHFFFAOYSA-N 251.305 3.019 0 50 CGAA CCCCNC(=O)c1cccc(Cn2nc(C)cc2C)c1 299329356 PULQBCSIIPYRCU-UHFFFAOYSA-N 285.391 3.078 0 50 CGAA CC[C@H](NC(=O)c1ccncc1Cl)c1ccc(C)cn1 584895582 CJKVCWIINXPRJP-ZDUSSCGKSA-N 289.766 3.320 0 50 CGAA O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12 1875337481 WBAYRCXMIZFJCT-UHFFFAOYSA-N 297.745 3.464 0 50 CGAA OCc1nn(Cc2ccc(Cl)cc2)nc1-c1ccccc1 1875334570 VFNUQDHXXNDWFF-UHFFFAOYSA-N 299.761 3.139 0 50 CGAA Cc1noc(C)c1C(C)(C)C(=O)N[C@H]1CCCC2(CC2)C1 888696948 YMCNXCNPTQXVBW-ZDUSSCGKSA-N 290.407 3.408 0 50 CGAA Cc1cccc(OCCNC(=O)Nc2ccccc2)c1 18173906 MAOUTITVOBAXNB-UHFFFAOYSA-N 270.332 3.196 0 50 CGAA Cc1nc(C(C)C)oc1CN1CCC[C@H]1c1cc[nH]n1 1775986410 PAFPERLDGMOUQT-ZDUSSCGKSA-N 274.368 3.167 0 50 CGAA Cc1oncc1-c1csc(Nc2ccccn2)n1 170618870 PQGQKZLFYKVQIO-UHFFFAOYSA-N 258.306 3.245 0 50 CGAA Cc1ccn(C)c1C(=O)N1CCC[C@H]1Cc1ccccc1 188959515 PUGYSFHXVLQGAA-INIZCTEOSA-N 282.387 3.181 0 50 CGAA Cc1ccccc1[C@H]1CCCN1C(=O)Nc1ccncn1 190696467 DCLYMEYKIICZPC-CQSZACIVSA-N 282.347 3.154 0 50 CGAA CCOCCSCc1nc2ccccc2nc1C 194545565 RLDKSGLXQRIIFX-UHFFFAOYSA-N 262.378 3.208 0 50 CGAA CO[C@@H](C)CNc1nc(-c2cccnc2)nc2ccccc12 785848434 JLPWDMDYZXAIAA-LBPRGKRZSA-N 294.358 3.139 0 50 CGAA CCc1ccc(Nc2nc(-c3cnn(C)n3)cs2)cc1 790587650 YNJONVWNFBREIH-UHFFFAOYSA-N 285.376 3.245 0 50 CGAA COC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 38724 VDMAMUWHQMFKON-KPKJPENVSA-N 281.311 3.125 0 50 CGAA biogenic O=C(/C=C/c1ccco1)Nc1ccc(Br)cn1 277235 OQLKXJKTYWFOMZ-GQCTYLIASA-N 293.120 3.089 0 50 CGAA O=C(Nc1c(F)ccnc1F)C12CCCC1CCC2 1857527344 NGWCXMJOFKCUGA-UHFFFAOYSA-N 266.291 3.269 0 50 CGAA COc1ccc(OCCN[C@@H]2CCC[C@H](C)[C@H]2C)cc1 5013605 MPRONTYUTNVFNX-JJRVBVJISA-N 277.408 3.488 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)c1 13745600 UCXYZMQEFKYHFQ-RBSFLKMASA-N 275.392 3.267 0 50 CGAA CCN(CC)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 16578857 YOOIIWOFXDHERM-UHFFFAOYSA-N 296.219 3.165 0 50 CGAA CCCCN(CCCC)C(=O)c1cc(O)nc(C2CC2)n1 328597458 HMIVXDKSUPCYMA-UHFFFAOYSA-N 291.395 3.102 0 50 CGAA Cc1ccc(C(=O)N2CC[C@H](Cc3ccccc3)[C@H]2C)cn1 266906107 YVMVUGBIQXDAOP-NVXWUHKLSA-N 294.398 3.483 0 50 CGAA CC(C)(C)[C@@H]1CCCN(C(=O)CCc2cn[nH]c2)CC1 584900049 WJDJEKKIGYQHBB-CQSZACIVSA-N 277.412 3.017 0 50 CGAA O=C(c1csc2c1CCCC2)N1CCc2ccncc2C1 2325802300 YDFAUOQUJLPFIF-UHFFFAOYSA-N 298.411 3.220 0 50 CGAA Cc1cc(NC(=O)CCc2ccco2)c2[nH]cnc2c1 2325824882 UQFSCCLWAQLPEC-UHFFFAOYSA-N 269.304 3.036 0 50 CGAA COc1cc(C)c(-c2cccc3c2OCC3)cc1N 854181216 WOQQELSBCWJIJI-UHFFFAOYSA-N 255.317 3.188 0 50 CGAA c1ccc(C[C@@H]2C[C@H]2Cc2nc(C3CCOCC3)no2)cc1 923870909 OYYGBJVCGVJCDT-CVEARBPZSA-N 298.386 3.385 0 50 CGAA OCCn1c(SCc2ccccc2)nc2ccccc21 37780 ZQZXXGJXOCOPQX-UHFFFAOYSA-N 284.384 3.321 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2)cc1 119555 HGRVEQFRPBNYLA-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA COc1ccc(Cl)cc1NC(=O)CN1CCC(C)CC1 127784 MUVRFTRPUZXCTA-UHFFFAOYSA-N 296.798 3.019 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1O 139681 HYSCLYSSJBEBLQ-UHFFFAOYSA-N 265.671 3.437 0 50 CGAA Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1 202296 SUZVYWLDXDAKRD-UHFFFAOYSA-N 285.328 3.360 0 50 CGAA C[C@H](CN1CCCCC1)OC(=O)Cc1ccc(Cl)cc1 250408 UTXPRJDVJJXPDI-CYBMUJFWSA-N 295.810 3.300 0 50 CGAA COc1ccc2c(C(=O)O)cc(-c3ccco3)nc2c1 268582 DSTMFKWLUOERII-UHFFFAOYSA-N 269.256 3.202 0 50 CGAA CC(=O)Nc1ccc(C(=O)OCc2cccc(F)c2)cc1 1050409 VRTLNFRJTVFUPT-UHFFFAOYSA-N 287.290 3.141 0 50 CGAA CCCc1cc(C(=O)OCC)cc(CCC)c1O 1655388 ADTCUYSWDYZSIG-UHFFFAOYSA-N 250.338 3.474 0 50 CGAA O=C(O)CCCNc1ncc(C(F)(F)F)cc1Cl 2555691 OZYZTDVTXHXOKW-UHFFFAOYSA-N 282.649 3.031 0 50 CGAA Cc1ccccc1C(=O)NCCCc1ccccc1 2828085 RUODXONFDRHRBI-UHFFFAOYSA-N 253.345 3.358 0 50 CGAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)o1 3887832 ILABVOISJHMHBA-UHFFFAOYSA-N 268.272 3.139 0 50 CGAA Cc1ccc(Cn2c([C@H](C)NC=O)nc3ccccc32)cc1 4809952 WFWJRRQYHXCTOD-AWEZNQCLSA-N 293.370 3.200 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101708878 ZLNGXDSSZSWVEP-LMRQPLJMSA-N 273.376 3.250 0 50 CGAA COc1ccc(C(=O)NCc2ccc(F)cc2)cc1C 20025557 SCPYJNWZWLSOPJ-UHFFFAOYSA-N 273.307 3.073 0 50 CGAA c1ccc2c(c1)ccn2CCCNCc1nccs1 110908054 MZDUUKHTUFIBGS-UHFFFAOYSA-N 271.389 3.278 0 50 CGAA O=NN1CCN(C(c2ccccc2)c2ccccc2)CC1 31476592 JRCPMCWNPCUSKS-UHFFFAOYSA-N 281.359 3.075 0 50 CGAA Cc1cnc(N2CC=C(c3ccc(Cl)nc3)CC2)nc1 378398714 DGJHVCRSBCXNFG-UHFFFAOYSA-N 286.766 3.127 0 50 CGAA C[C@H](NC(=O)[C@@H]1CC[C@@H]1C(=O)O)c1ccc2ccccc2c1 261961787 AQHAZQYMZYVYTR-XZJROXQQSA-N 297.354 3.128 0 50 CGAA O=C(NCCC1CC(F)(F)C1)c1noc2c1CCCCC2 333715447 HCZGOQFFSYBEAO-UHFFFAOYSA-N 298.333 3.109 0 50 CGAA Cc1[nH]cnc1-c1nccn1CCCc1ccccc1 71440311 BHFXTIOMZGCPQZ-UHFFFAOYSA-N 266.348 3.214 0 50 CGAA CCc1cc(F)ccc1OCc1nc(CC2CC2)no1 72122293 KXTUOAFBLHYIAY-UHFFFAOYSA-N 276.311 3.303 0 50 CGAA NC(=O)c1ccc(Nc2ccnc3ccc(F)cc23)cc1 32607211 YTRCKHSCNXHVIX-UHFFFAOYSA-N 281.290 3.216 0 50 CGAA O=C(O)CCCCCCCCCCCCC(O)O 44713478 DGLNVMIIQZPHER-UHFFFAOYSA-N 260.374 3.063 0 50 CGAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3N)cc1 87861894 VQYGNQHMTCORAX-CQSZACIVSA-N 255.365 3.153 0 50 CGAA CCn1nc(C2CC2)nc1[C@H]1CCc2ccccc2C1 96160426 CLJMFCLSAYLGTK-HNNXBMFYSA-N 267.376 3.448 0 50 CGAA COCc1cc(NCCSC2CCCCC2)ncn1 95360140 SDLGCCPPCGIQBV-UHFFFAOYSA-N 281.425 3.101 0 50 CGAA COC(=O)c1ccc(-c2ccc(C(C)=O)cc2)c(F)c1 97757097 PZARMLARIPNXIT-UHFFFAOYSA-N 272.275 3.482 0 50 CGAA N[C@@H]1CCc2cc(OCc3ccccc3)ccc2C1 247965613 HVUBXTZKKMBOJG-MRXNPFEDSA-N 253.345 3.082 0 50 CGAA C[C@@H](c1ccc(-c2ccnc(CO)c2)cc1)N1CCCC1 534649279 CTUWVRKTNRYTDQ-AWEZNQCLSA-N 282.387 3.398 0 50 CGAA CC(C)c1ocnc1-c1ncnn1C1Cc2ccccc2C1 822285202 RXSQMHBMYKNUBS-UHFFFAOYSA-N 294.358 3.396 0 50 CGAA CC(=O)[C@@H]1COc2cc(-c3ccccc3)ccc2C1 675063656 JNLCRSCAVNBHND-INIZCTEOSA-N 252.313 3.494 0 50 CGAA FC1(F)C[C@@H]1CCN1CC(Oc2cccc(Cl)c2)C1 670456832 NEUIWFOFDKUOGU-JTQLQIEISA-N 287.737 3.448 0 50 CGAA CC1(C)C[C@H](c2ncnn2Cc2ccc(F)cc2)CCO1 670437291 PZKPKBSAVNGELJ-CYBMUJFWSA-N 289.354 3.138 0 50 CGAA Oc1ccc([C@H]2CCCCN2Cc2cc(C3CC3)no2)cn1 1875322973 QAOWMKBWPVMLMK-MRXNPFEDSA-N 299.374 3.380 0 50 CGAA c1ccc(C[N@@]2C[C@@H]2COc2ccc3ncccc3c2)cc1 1875379799 XBDYADURQISRLO-UTKZUKDTSA-N 290.366 3.498 0 50 CGAA c1csc([C@@H](NC2CCCCCC2)c2nc[nH]n2)c1 1875285086 CCQIXZNVAVGMGN-CYBMUJFWSA-N 276.409 3.268 0 50 CGAA Cc1ccccc1N1CC[C@@H](CNCc2nccs2)C1 952969267 IUYOWWLZYYQQNF-AWEZNQCLSA-N 287.432 3.068 0 50 CGAA Cc1ccc(F)cc1C(=O)NCC[C@H]1CCO[C@@H](C)C1 273570947 OGWGUUIJLLUFCH-STQMWFEESA-N 279.355 3.069 0 50 CGAA C=CC(=O)N(C)[C@H]1CCCc2c(OC)ccc(Cl)c21 585141315 SMWXPIBKOPLFSI-LBPRGKRZSA-N 279.767 3.370 0 50 CGAA CCc1ccc(NC(=O)N[C@@H]2CC23CCOCC3)cc1F 566721273 AXNKPMUMQZFSRJ-CQSZACIVSA-N 292.354 3.079 0 50 CGAA COc1cc(Cl)ccc1NC(=O)c1cscn1 772911386 RABJTMREUUDCKC-UHFFFAOYSA-N 268.725 3.057 0 50 CGAA CSc1ccc(CN2CC[C@H](N3CCCC3)C2)cc1 97773139 SZNAWEJCEJJQJL-HNNXBMFYSA-N 276.449 3.079 0 50 CGAA CCN1CC[C@@H](n2ccnc2-c2ccc(Cl)o2)C1 1857733583 PSBYPZDTQBJUEH-SNVBAGLBSA-N 265.744 3.063 0 50 CGAA O=C(/C=C/c1ccccc1)NCCc1ccc(F)cc1 318713 YACFNFAQAJFAIY-DHZHZOJOSA-N 269.319 3.198 0 50 CGAA CC1=CC2(CCN(Cc3nc4ccccc4[nH]3)CC2)OCC1 1704306028 ZPNHYOACCQIVBO-UHFFFAOYSA-N 297.402 3.264 0 50 CGAA COC(C)(C)c1noc([C@H](F)c2ccccc2)n1 347173757 IYKSRFRHTZIQEB-SNVBAGLBSA-N 250.273 3.010 0 50 CGAA Cc1cccc(-c2nccn2-c2ccc3ncn(C)c3c2)n1 1775983009 WZVOJUKVQKBLLW-UHFFFAOYSA-N 289.342 3.129 0 50 CGAA Cc1cc(C)cc(OC[C@H](O)CN[C@@H](C)c2ccccc2)c1 5578626 ZGBITCLDOGNTLC-FUHWJXTLSA-N 299.414 3.394 0 50 CGAA CCc1noc(C)c1C(=O)NC1CCCCCCC1 13329552 ZAWKZNQLXQYEOC-UHFFFAOYSA-N 264.369 3.388 0 50 CGAA CN(C)C(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)o1 19145654 RBUDJZAVJNTOMD-UHFFFAOYSA-N 281.315 3.039 0 50 CGAA CO[C@H]1CCCC[C@@H]1NCCc1cccc(Cl)c1 292772 IKKFMIKMRRQBEN-GJZGRUSLSA-N 267.800 3.430 0 50 CGAA COCC1(CNC(=O)c2ccc(F)cc2Cl)CCC1 282605123 IWWDODWIAPSYSR-UHFFFAOYSA-N 285.746 3.026 0 50 CGAA C[C@H]1CCC[C@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2 89617 UDTAIPLUPFVHAC-HZMBPMFUSA-N 295.839 3.446 0 50 CGAA c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1 537866 BDTGZELZUBXECI-UHFFFAOYSA-N 282.391 3.220 0 50 CGAA Cc1ccccc1[C@@H](CC(C)C)NC[C@H](O)C1CC1 838912505 GYVBYPARRYUYGL-SJORKVTESA-N 261.409 3.443 0 50 CGAA Cc1ccoc1-c1cccc([C@@H](O)Cn2ccnc2)c1 2325879612 AVDQQUPWYCDLAX-HNNXBMFYSA-N 268.316 3.185 0 50 CGAA Cc1ccc(F)c(CN2CCC[C@H](c3cc[nH]n3)C2)c1F 929298131 RUOZZQRTUPSGKL-LBPRGKRZSA-N 291.345 3.376 0 50 CGAA CCOC(=O)c1[nH]c(C)c(C(=O)c2cccs2)c1C 73952 RNGNJTRWLUXWSJ-UHFFFAOYSA-N 277.345 3.101 0 50 CGAA COc1ccc(NC(=O)CCOc2ccccc2)cc1 133027 QGTBXPAYXVPCLR-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA CC(C)c1ccc(NC(=O)CSc2ncccn2)cc1 148232 NNOKPWQOWHWGNR-UHFFFAOYSA-N 287.388 3.331 0 50 CGAA O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12 169999 MSECUWYFWKAGLD-UHFFFAOYSA-N 283.302 3.456 0 50 CGAA O=C(Nc1ccc(F)cc1F)c1cccc(F)c1 210726 QBXAPFUAPFDVCL-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA C[C@H](CN1CCCCC1)OC(=O)c1ccc(Cl)cc1 375601 KFNAROPLJSUYSK-GFCCVEGCSA-N 281.783 3.371 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)c1cccs1 451393 MDKWPCBCNSHNCW-UHFFFAOYSA-N 276.386 3.183 0 50 CGAA CO[C@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1 473010 DRJQGLYGSGWNGM-AWEZNQCLSA-N 277.270 3.291 0 50 CGAA CCOc1ccc(NC(=S)NCC(C)C)cc1 620046 OXGKQWHLHKFWKP-UHFFFAOYSA-N 252.383 3.028 0 50 CGAA Cc1noc(C)c1C(=O)Nc1cccc(Br)c1 1054663 GRCCPHANLASCQY-UHFFFAOYSA-N 295.136 3.306 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)NCc1ccccc1 1064535 VMTJFWSSPMTLPY-CQSZACIVSA-N 269.344 3.079 0 50 CGAA Cc1ccccc1NC(=O)[C@]1(C)CON=C1c1ccccc1 2172362 JUWIHWHMSIPHPA-GOSISDBHSA-N 294.354 3.374 0 50 CGAA CCCCn1ccc(=O)c2c(C(F)(F)F)nccc21 2495599 WSXBAOFUZYQVJU-UHFFFAOYSA-N 270.254 3.215 0 50 CGAA CC(=O)Nc1ccccc1C(=O)OCc1cccc(F)c1 2871566 LCPYTUMYLXAIPA-UHFFFAOYSA-N 287.290 3.141 0 50 CGAA CCCCc1nnc(NC(=O)CCc2ccccc2)s1 2899143 TWTZEWUTHJGLIB-UHFFFAOYSA-N 289.404 3.452 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1ncc(C)s1 3560845 NGELDKRIUKEEQC-UHFFFAOYSA-N 282.752 3.366 0 50 CGAA O=C(O)CC[C@]12CCC[C@@H]3CCC(=O)N(c4ccccc41)[C@@H]32 4831159 RUCYNUSBBGZCDR-OCBCSQNSSA-N 299.370 3.098 0 50 CGAA COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 6018481 DQNLRFRBAWCJHQ-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro CCOc1cccc(NC(=O)c2ccccc2C(=O)O)c1 9816322 BDKZUMXEGBKSSP-UHFFFAOYSA-N 285.299 3.036 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cc(C(C)C)on3)C[C@@H]2C1 65397567 UGENNDDZWZVMJM-OLZOCXBDSA-N 274.364 3.226 0 50 CGAA CCN1CCN(CCSc2ccc(Cl)cc2)CC1 20390498 LSLFASTZNKAIHC-UHFFFAOYSA-N 284.856 3.070 0 50 CGAA COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3NCC2 29321809 QQKAHDMMPBQDAC-CQSZACIVSA-N 281.355 3.114 0 50 CGAA biogenic,in-vitro OCc1nc2ccc(/C=C/c3ccccc3)cc2[nH]1 67934692 RCBYSAXQSJNPTH-VOTSOKGWSA-N 250.301 3.226 0 50 CGAA CC(C)[C@@H]1OCC[C@@H]1c1nc(CCc2ccccc2)no1 252498856 ROABAUFYMSTALY-HOCLYGCPSA-N 286.375 3.383 0 50 CGAA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC2CC2)c1 47209401 NTMZYSFDDOMDJD-LBPRGKRZSA-N 261.365 3.164 0 50 CGAA Cc1ocnc1C(=O)N(C)Cc1cc2ccccc2o1 173925370 CXORYZILYKFNEI-UHFFFAOYSA-N 270.288 3.001 0 50 CGAA CCOc1ccc(CCNC(=O)OC(C)(C)C)cc1 74938200 DZOIOHUVHRFBJL-UHFFFAOYSA-N 265.353 3.153 0 50 CGAA C[C@H](NC(=O)c1cccc(-n2cccn2)c1)C1=CCCCC1 77470854 CNNVXOQJMSQFFX-AWEZNQCLSA-N 295.386 3.491 0 50 CGAA c1ccc(COC2CCN(Cc3ccccn3)CC2)cc1 72165054 FXQZNETXUAVPMF-UHFFFAOYSA-N 282.387 3.263 0 50 CGAA CC1(CC(=O)N2CCCC[C@H]2c2ncon2)CCCC1 367969798 FKHUAHRUPKRUGU-LBPRGKRZSA-N 277.368 3.094 0 50 CGAA C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)C(C)(C)F 157281557 AHXULHAOWLUJCK-ZYHUDNBSSA-N 267.319 3.278 0 50 CGAA COc1ccc(OC)c([C@H]2CCN(c3ccncc3)C2)c1 77386030 KQYYOIMPCUIDRZ-ZDUSSCGKSA-N 284.359 3.093 0 50 CGAA C[C@H]1CC[C@@H](c2nc(CCc3ccccc3)no2)O1 129426595 VVXOMTFKKRQVSH-AAEUAGOBSA-N 258.321 3.095 0 50 CGAA Brc1cccc([C@H]2NCCCS2)c1 71785234 OUIOUCHEXSCWJQ-JTQLQIEISA-N 258.184 3.174 0 50 CGAA CC(C)(C)NC[C@@H](O)[C@@H]1CCc2cc3ccccc3nc21 71771778 AERLBXXSNSSCBZ-GOEBONIOSA-N 284.403 3.014 0 50 CGAA Cc1[nH]nc(C(F)F)c1NC(=O)C1[C@@H]2CCCC[C@@H]12 136983368 JFURAVJKPICIEV-HTQZYQBOSA-N 269.295 3.030 0 50 CGAA CCn1ncnc1-c1cccc([C@H](C)N2CCCC2)c1 426412672 FTBNOQUBBLYAAP-ZDUSSCGKSA-N 270.380 3.122 0 50 CGAA CCn1nc(C)c(C(=O)NC[C@H]2CCCC2(C)C)c1Cl 294022210 CHHPDKUEQKYRGN-LLVKDONJSA-N 297.830 3.421 0 50 CGAA O[C@@H]1CCCN(Cc2cc(C(F)(F)F)ccc2F)CC1 334978003 VWRBCXQHRVHHBC-GFCCVEGCSA-N 291.288 3.191 0 50 CGAA CC[C@H](O)Cn1nc(C)nc1-c1ccccc1C(F)(F)F 91486763 SPGYUKNUCPLFJS-JTQLQIEISA-N 299.296 3.043 0 50 CGAA Cc1nn(C)cc1NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 180707133 ZWHXSXZLPUHGSB-ZYHUDNBSSA-N 263.385 3.129 0 50 CGAA Cc1cc(-c2cccc([C@H](C)N(C)C)c2)c(=O)[nH]c1C 96149131 GMOPQJBXOMJHDE-ZDUSSCGKSA-N 270.376 3.281 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(C(=O)c2cccs2)C1 92037646 ASYGCNXYBPLIEO-MRXNPFEDSA-N 293.432 3.319 0 50 CGAA CCC(=O)O[C@@]1(c2ccccc2)CCN(C(C)C)[C@H]1C 256003427 TZKMUTIJRAEZBG-YOEHRIQHSA-N 275.392 3.338 0 50 CGAA Cc1noc(C)c1CN[C@H](C)c1nc(C2CCCC2)no1 185279631 NQCBYCPOMGJCIX-SNVBAGLBSA-N 290.367 3.183 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1c[nH]c2ccccc12 670462270 IECUBOVGGRQVSB-ZSHCYNCHSA-N 284.403 3.352 0 50 CGAA c1cc2ccc(CN3CCC4(CCCC4)C3)nc2[nH]1 670452322 WPBFCOSYNWRCLI-UHFFFAOYSA-N 255.365 3.329 0 50 CGAA Cc1cc(NC[C@H](C)c2ccccn2)c2c(C)noc2n1 1875286908 MJBJLASWAKXJEF-JTQLQIEISA-N 282.347 3.450 0 50 CGAA Cc1cc(C(=O)Nc2ccccc2CN2CCCCC2)on1 952991358 XVLHCWFPFSOZJQ-UHFFFAOYSA-N 299.374 3.221 0 50 CGAA CC(C)Oc1ccc(NS(=O)(=O)C2CC2)c(Cl)c1 170602177 ISQAGMDXBBQTRI-UHFFFAOYSA-N 289.784 3.031 0 50 CGAA Cc1cc(NC(=O)Nc2ccc3c(c2)COC3)ccc1O 190184228 JRZGQWAKEPUDAQ-UHFFFAOYSA-N 284.315 3.375 0 50 CGAA CC[C@H](NC(=O)N1CC[C@@H](C)[C@H](OC)C1)c1cccs1 190602045 ZIBNNRYHRWJAJN-FRRDWIJNSA-N 296.436 3.266 0 50 CGAA CCn1c(S[C@H]2COC(C)(C)C2)nnc1-c1ccco1 657220455 XIOAYZCPSXEEJH-SNVBAGLBSA-N 293.392 3.218 0 50 CGAA C[C@@H]1CC[C@@H](NCc2ccc3c(=O)cc[nH]c3c2)[C@H](C)C1 585117060 PYYLIKYGDGJGHT-XJKCOSOUSA-N 284.403 3.442 0 50 CGAA Cc1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1 216951 PIALZYNUNCIZLT-VAWYXSNFSA-N 258.342 3.440 0 50 CGAA C[C@@H](C(=O)N1CCCC[C@H]1Cc1ccc(O)cc1)C1CC1 1616038627 JWMDMRMOBGTVQD-CJNGLKHVSA-N 287.403 3.362 0 50 CGAA C[C@H](CC(=O)n1nnc2ccccc21)c1ccccc1 5881261 KXUNOBTVNZPACT-GFCCVEGCSA-N 265.316 3.265 0 50 CGAA O=C(C1CCCC1)N1CCC[C@H]1c1nc2ccccc2[nH]1 12144795 MMGGNIXHKGUYPH-HNNXBMFYSA-N 283.375 3.417 0 50 CGAA CC(C)(C)[C@H]1COC(CC2=N[C@H](C(C)(C)C)CO2)=N1 12371930 WCCCBUXURHZPQL-PHIMTYICSA-N 266.385 3.063 0 50 CGAA Cc1c(F)cc(Br)c(N)c1Br 15443760 AHLMGMWQLJMGMF-UHFFFAOYSA-N 282.938 3.241 0 50 CGAA Cn1c(CC23CC4CC(CC(C4)C2)C3)n[nH]c1=S 15933424 BSUINTJHZMLQGS-UHFFFAOYSA-N 263.410 3.237 0 50 CGAA c1ccc([C@@H]2COC(C3=N[C@H](c4ccccc4)CO3)=N2)cc1 219763590 UPTBXQCXFVAYOL-HOTGVXAUSA-N 292.338 3.326 0 50 CGAA O=C(O)CCCN1CCC[C@@H]1Cc1ccccc1Cl 116369437 WWMORONLYTZOOV-CYBMUJFWSA-N 281.783 3.212 0 50 CGAA COc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 5729796 FUGYQGXYGJQPQY-UHFFFAOYSA-N 284.267 3.300 0 50 CGAA biogenic,in-vitro CC(C)c1ccc(CNC(=O)c2cnn3c2CCCC3)cc1 241897284 TXIAEBCWDVRCRT-UHFFFAOYSA-N 297.402 3.273 0 50 CGAA c1ccc(-c2cc(CN3C[C@H]4CC[C@H]3C4)on2)cc1 101908148 CLLMMMZJCDTBDP-JSGCOSHPSA-N 254.333 3.326 0 50 CGAA Cc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1 309040 ASICCWOHJWYYDF-UHFFFAOYSA-N 292.338 3.401 0 50 CGAA CCc1cscc1C(=O)N[C@@H](c1ccccc1)[C@H](C)O 2325773666 KFOYODOPMWJIAL-XHDPSFHLSA-N 289.400 3.162 0 50 CGAA COC(=O)c1sc(=S)n(-c2ccccc2)c1C 181118 XLUSTCYNNQYMJX-UHFFFAOYSA-N 265.359 3.363 0 50 CGAA CN(C(=O)C(Cl)(Cl)Cl)c1ccccc1 444200 ISNUUDJZOKPZQU-UHFFFAOYSA-N 252.528 3.020 0 50 CGAA O=C(COC(=O)c1ccccc1O)c1ccc(Cl)cc1 452292 VYVBXICQIIOJHU-UHFFFAOYSA-N 290.702 3.085 0 50 CGAA CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2 468123 CVCQIYCLJVSKOA-UHFFFAOYSA-N 253.345 3.467 0 50 CGAA Cc1ccc(NC(=O)C[C@H]2COc3ccccc3O2)cc1 477274 JXEBNSIBBHSARS-AWEZNQCLSA-N 283.327 3.164 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccco2)cc1 619551 GPPVGDWGLPRUST-UHFFFAOYSA-N 293.388 3.056 0 50 CGAA O=S(=O)(CSc1ccccc1)c1ccccc1 1712052 NRSIZSICNCVLJE-UHFFFAOYSA-N 264.371 3.210 0 50 CGAA COc1cccc(-c2noc(-c3cccs3)n2)c1 2440132 NWPANAJPHRXMQR-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA COC(=O)CCCOc1ccc(Cl)cc1Cl 2512327 NKXSNMCGZZWMMW-UHFFFAOYSA-N 263.120 3.325 0 50 CGAA biogenic,in-vitro CCOc1ccccc1C(=O)NCCCc1ccccc1 2745402 KTANINLENSCOGE-UHFFFAOYSA-N 283.371 3.448 0 50 CGAA COCCN[C@H](C)CC[C@@H](C)Oc1ccccc1C 2931034 ANTMRAXUVFNIQR-HUUCEWRRSA-N 265.397 3.167 0 50 CGAA CCCCN(Cc1ccco1)c1ncnc2oc(C)nc12 55413709 ZAQIHJVYSUXQDT-UHFFFAOYSA-N 286.335 3.326 0 50 CGAA Cc1nn(C)c2nccc(N3CCC[C@H]3c3cccnc3)c12 420582535 JLCYKDJDIDXIIR-AWEZNQCLSA-N 293.374 3.013 0 50 CGAA CC(C)CN(Cc1ccccn1)C(=O)CCc1cccnc1 55413805 OWLTZZQKDRKMJQ-UHFFFAOYSA-N 297.402 3.094 0 50 CGAA c1ccc(CCCOc2ccccc2-n2cnnc2)cc1 65404898 FDJSYOCUYWWZGJ-UHFFFAOYSA-N 279.343 3.279 0 50 CGAA Cc1ccc(OCC(=O)N(C)c2cccc(C)n2)c(C)c1 118624057 BPWIWVLCWMPKME-UHFFFAOYSA-N 284.359 3.049 0 50 CGAA COC[C@@H](NCC1(C)CCNCC1)c1cccc(Cl)c1 423320145 FGUNOMPVOMMFNT-OAHLLOKOSA-N 296.842 3.007 0 50 CGAA CC(C)(C(=O)N1CCC[C@@H](c2ccn[nH]2)C1)c1ccccc1 67743556 JIULCSOVOIISHQ-CQSZACIVSA-N 297.402 3.094 0 50 CGAA COc1ccc(-n2cnnc2CCc2ccccc2)cc1 67650628 WJZCAVWLYIHQNL-UHFFFAOYSA-N 279.343 3.061 0 50 CGAA Cc1csc2ncnc(NCCc3ccccn3)c12 1388841 ZMLYWILKPHBLAM-UHFFFAOYSA-N 270.361 3.049 0 50 CGAA FC(F)(F)[C@@H]1C[C@@H](c2ccco2)Nc2ccnn21 2766452 DUEZSRHEOIJEJQ-CBAPKCEASA-N 257.215 3.136 0 50 CGAA Cc1cccc([C@H](C)NC(=O)C23CCCN2CCC3)c1C 253404719 PWDDBDCMTNIMEV-HNNXBMFYSA-N 286.419 3.109 0 50 CGAA CC1(C)C[C@@H]1CNC(=O)NCCc1cccc(Cl)c1 489230058 FYKQSZXOEDJQAN-GFCCVEGCSA-N 280.799 3.228 0 50 CGAA O=C(c1ccccc1Oc1cccnc1)N1C[C@H]2CC[C@H]1C2 127824563 VFLZRMBHYAAYRE-KBPBESRZSA-N 294.354 3.498 0 50 CGAA c1ccc2[nH]c(C[C@@H]3CCCN(c4ccncc4)C3)nc2c1 77321133 FJGWGSCUCPMHED-AWEZNQCLSA-N 292.386 3.417 0 50 CGAA Cc1coc(C)c1C(=O)N1CC[C@@]2(C1)OCc1ccccc12 376726136 OLKDJKSRHHCERE-SFHVURJKSA-N 297.354 3.168 0 50 CGAA CCN(CC)[C@@H]1CCN(c2nccc(C3CCCC3)n2)C1 71750481 CRFCIENAKDPJSL-OAHLLOKOSA-N 288.439 3.055 0 50 CGAA C[C@@H](Sc1ncc(C(C)(C)C)o1)C(=O)N1CCCCC1 130306196 DIRDDJOXJSYNJK-LLVKDONJSA-N 296.436 3.465 0 50 CGAA CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cccs2)C1 44791136 QNWSHQFEYPPQBN-LBPRGKRZSA-N 296.436 3.237 0 50 CGAA CCCCNc1ccccc1C(=O)NC[C@H]1CCCOC1 179572052 NOQUUMNFJJLJBM-CQSZACIVSA-N 290.407 3.055 0 50 CGAA Cc1noc(C)c1CC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 246354753 KNHRVVAVRBNPRB-RIEGTJTDSA-N 276.380 3.014 0 50 CGAA C[C@H](O)c1cccc(-c2cccc3cccnc23)n1 96165201 MXBVCPUMFFYCDR-NSHDSACASA-N 250.301 3.350 0 50 CGAA Cc1ccc(NC(=O)N(C)[C@H](C)c2ccncn2)cc1C 97568792 YAHLMVJQWFRGAK-CYBMUJFWSA-N 284.363 3.318 0 50 CGAA CCN1CCC(CC(=O)N[C@@H](C)C2=CCCCC2)CC1 95371531 SPBLFSPDFMBLFU-AWEZNQCLSA-N 278.440 3.114 0 50 CGAA Cc1nc([C@H]2CCOC2)nn1-c1ccc(Cl)cc1Cl 96138972 HRNBBMSAXGELFI-VIFPVBQESA-N 298.173 3.386 0 50 CGAA CO[C@H]1CC[C@H](NC(=O)c2ccc(Cl)c(F)c2)CC1 244787750 QDAKKXVWIYGMCF-XYPYZODXSA-N 285.746 3.167 0 50 CGAA COCCN(Cc1ccc(C)cc1)Cc1cncn1C1CC1 252504193 VICMDQZPZGWIFR-UHFFFAOYSA-N 299.418 3.175 0 50 CGAA CC12[C@H]3[C@@H]4[C@@H]5C[C@H]6[C@@H]4[C@@H]4C7[C@H]8[C@@H]9[C@H]([C@H]1[C@@H]8[C@H]43)[C@H]1C[C@H]9C76C512 253596522 SBVAJBWHNIVCBM-UICHOSEESA-N 274.407 3.138 0 50 CGAA CCO[C@H]1CCC[C@H]1Nc1ccc(N(C)C)cc1C 252491464 LNAYACINSMXTSB-CVEARBPZSA-N 262.397 3.431 0 50 CGAA COC(=O)[C@H](C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1 261507828 MPSKMYJWZZSVSY-LLVKDONJSA-N 293.363 3.334 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@H](C)CCO 584899761 ZCKQKHBPXSZWKR-SNVBAGLBSA-N 280.799 3.033 0 50 CGAA Cc1nnc(N2CCC(n3ncc4ccccc43)CC2)s1 1875288043 LUHVSUZOCLTZFM-UHFFFAOYSA-N 299.403 3.038 0 50 CGAA COC(=O)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1 72232983 AYLPJERLLUZRGD-UHFFFAOYSA-N 275.304 3.211 0 50 CGAA in-vitro C=CC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1 1356508995 IYHNWLPEVYUABP-UHFFFAOYSA-N 266.344 3.448 0 50 CGAA CN(C)[C@@H](c1ccccc1)c1nc(-c2cccs2)no1 170615929 IJUWCYXZASVBSJ-ZDUSSCGKSA-N 285.372 3.449 0 50 CGAA C[C@H]1CN(c2ccc3ccccc3n2)CC2(CCOCC2)O1 279454803 MHEBXSUDIFJMHR-AWEZNQCLSA-N 298.386 3.009 0 50 CGAA Cc1ccc(Br)cc1CN[C@@H](C)[C@H]1CCOC1 190698648 RMQMBCKVNLHCKF-RYUDHWBXSA-N 298.224 3.272 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(CO)cc1 1875245811 SHEJITIAJGNWDO-UHFFFAOYSA-N 265.312 3.403 0 50 CGAA CCC(CC)C(=O)Nc1nc2c(s1)CCCC2 4731532 GNSRNPQCMVQAJF-UHFFFAOYSA-N 252.383 3.397 0 50 CGAA O=C(CC1C2CC3CC(C2)CC1C3)N1CCCc2n[nH]cc21 846034022 CNROLZJDSQHVTJ-UHFFFAOYSA-N 299.418 3.151 0 50 CGAA CCOc1ccccc1NC(=O)N1CCCC[C@@H]1C 6729691 NWARJNBFPWJJDL-LBPRGKRZSA-N 262.353 3.492 0 50 CGAA CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)c1cccnc1 6700349 IOCXPRYYDBDUIC-ZIAGYGMSSA-N 260.381 3.416 0 50 CGAA CCN(CC)[C@@H]1CCN(Cc2coc3ccccc23)C1 127320155 CECYVNPASBNQNW-OAHLLOKOSA-N 272.392 3.349 0 50 CGAA CC[C@H](NC)c1ccc(-c2ccc(C(N)=O)cc2)cc1 67725255 CXEIKQRAZVDNSY-INIZCTEOSA-N 268.360 3.123 0 50 CGAA CCCc1cnc(C)nc1-c1cc2c(cc1OC)OCO2 2100539283 AWZRCEAUWUVZGQ-UHFFFAOYSA-N 286.331 3.142 0 50 CGAA CO[C@@H](C)c1nnc2n1CC[C@H](c1ccccc1)CC2 2100539297 BJORXGUAYIMBIN-GXTWGEPZSA-N 271.364 3.106 0 50 CGAA COCc1nn(Cc2ccccc2)c(N)c1-c1ccccc1 2325809704 ZYSQDVGLQPRHDO-UHFFFAOYSA-N 293.370 3.327 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(F)cc2)cc1OC 121720 UHXYJACRVLDTDG-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA biogenic C[C@H](NC1CCC2(CC1)OCCO2)c1ccccc1 163524 RLDOTEXAQXQZQL-ZDUSSCGKSA-N 261.365 3.023 0 50 CGAA O=C(O)C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2 287381 CNLLGXYTUMEWOA-ZDUSSCGKSA-N 270.284 3.022 0 50 CGAA Cc1ccc(O[C@H](C)c2nnc(N)s2)cc1Cl 615750 LEUCQVPEOSWDKN-SSDOTTSWSA-N 269.757 3.222 0 50 CGAA Cc1nc(C(C)C)sc1C(=O)Nc1noc(C(C)C)n1 2356148444 XCJUFGYZMFOLMN-UHFFFAOYSA-N 294.380 3.334 0 50 CGAA O=C(NCCSC1CCCCC1)c1ccccc1 2817474 SFPSILNFENYSSQ-UHFFFAOYSA-N 263.406 3.482 0 50 CGAA Nc1nnc(Cc2c(Cl)cccc2Cl)s1 3716774 NSXHBNGDTNDZAE-UHFFFAOYSA-N 260.149 3.018 0 50 CGAA CCCn1c(CCNC(=O)c2ccco2)nc2ccccc21 4386798 VWUDCDPKARMHIC-UHFFFAOYSA-N 297.358 3.012 0 50 CGAA Cc1ccc(CNCc2ccc3c(c2)OCO3)c(C)c1 4891685 QZEZWZXTAIGYBG-UHFFFAOYSA-N 269.344 3.322 0 50 CGAA CC(=O)c1ccc(N2CCN(C[C@@H]3CC=CCC3)CC2)cc1 4980583 IRUMCGPDHMOZEG-QGZVFWFLSA-N 298.430 3.368 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccoc2C)cc1 6728779 PEXXKTAIQKNBHG-JTQLQIEISA-N 259.305 3.088 0 50 CGAA C[C@@H](CNCc1ccc2c(c1)OCO2)c1ccccc1 10474984 WGMQMIMGMPOFHS-ZDUSSCGKSA-N 269.344 3.309 0 50 CGAA C[C@@H](N[C@@H](CO)c1cccc(Cl)c1)c1cccc(O)c1 241465949 NTGYHBLAZIARSF-BZNIZROVSA-N 291.778 3.430 0 50 CGAA OC[C@H]1CCCN(Cc2cccc(Cl)c2Cl)C1 210184 ZNOBBWBZZUKJDG-JTQLQIEISA-N 274.191 3.198 0 50 CGAA Cc1cc(Nc2cc(Cl)ccc2Cl)n2ncnc2n1 4753318 KORNUWFPQQJTEH-UHFFFAOYSA-N 294.145 3.483 0 50 CGAA Cc1ccc(CN2CCn3c(CC(C)C)nnc3C2)cc1C 252527902 DPXADLFRQJFCEF-UHFFFAOYSA-N 298.434 3.109 0 50 CGAA O=C(Nc1cnc(C2CC2)nc1)C1(Cc2ccccc2)CC1 177041645 UFJNMWOAAVMCRH-UHFFFAOYSA-N 293.370 3.315 0 50 CGAA CC(C)[C@]12C[C@@H](OC(=O)C(=O)c3ccccc3)C[C@H]1C2 71786844 DYQNPAPPWILKGR-ZQIUZPCESA-N 272.344 3.237 0 50 CGAA CC[C@@H](c1ccccn1)N(C)Cc1cnc(SC)nc1 216027889 HZIADANGQXGCMQ-AWEZNQCLSA-N 288.420 3.177 0 50 CGAA O=C(c1ccoc1C1CC1)N1CC[C@@H](Cc2ccncc2)C1 376138023 ZHLVDRFMTOUJTR-AWEZNQCLSA-N 296.370 3.257 0 50 CGAA CCn1ccc2ccc(CN3CCC[C@H]3COC)cc21 216036155 ICIGXVVZXXVSPD-INIZCTEOSA-N 272.392 3.272 0 50 CGAA CCCc1cc(C(=O)N(CCC(C)C)C2CC2)[nH]n1 42768068 PMGJEFJOZHHOAF-UHFFFAOYSA-N 263.385 3.013 0 50 CGAA O=C(Cc1ccc(F)c(F)c1)N1CCC[C@@H](C2CC2)C1 290635584 MDJFXVJQWUEPJZ-CYBMUJFWSA-N 279.330 3.156 0 50 CGAA O=C(O)C(F)(F)c1ccc(F)c(C(F)(F)F)c1 228459967 PKEWKYPAQHHJJF-UHFFFAOYSA-N 258.117 3.021 0 50 CGAA Cc1ccc2c(-c3cccc(F)c3C(N)=O)cccc2n1 96140175 OLOVEJCTWCTYRC-UHFFFAOYSA-N 280.302 3.448 0 50 CGAA Cc1cccn2cc(C(=O)N3CCC[C@@H]3c3ccco3)nc12 97594877 NHLKJOFFCJBJLI-CQSZACIVSA-N 295.342 3.213 0 50 CGAA Cc1ccc([C@@H]2C[C@H]2c2nnc([C@@H]3CCOC3)o2)s1 299745684 RUXCUSKFRZAOOL-GMTAPVOTSA-N 276.361 3.215 0 50 CGAA Cc1cc(=O)cc(C(=O)N2CCC[C@H](C(C)(C)C)CC2)o1 299796180 NASYSMCIBFDNEO-ZDUSSCGKSA-N 291.391 3.237 0 50 CGAA COc1ccc(-c2c(F)cccc2C=O)cc1C=O 725242407 AEZNRDGQVAUKJL-UHFFFAOYSA-N 258.248 3.126 0 50 CGAA COc1cc(CNC(=O)[C@H]2CC2(C)C)ccc1OC(C)C 751601887 OABSEWPTAGJEQK-CYBMUJFWSA-N 291.391 3.145 0 50 CGAA C[C@]1(C(=O)Nc2cnc3ccccc3c2)CCCC[C@H]1N 1875256519 OMZNOCQPHKABFZ-WBVHZDCISA-N 283.375 3.081 0 50 CGAA Cc1cc(CS[C@H]2CCOC2=O)c2ccccc2n1 1875266000 RKJVNNWIRKHDLA-AWEZNQCLSA-N 273.357 3.092 0 50 CGAA CC(C)C[C@@H](C)c1nc(-c2ncc[nH]2)nn1CC1CC1 1875340595 JRRRSGHGECWZOX-LLVKDONJSA-N 273.384 3.228 0 50 CGAA CCOc1ccc(CN(C)[C@H](CC)c2ccccn2)cn1 952988899 QSLFBEIMCIPBGQ-MRXNPFEDSA-N 285.391 3.458 0 50 CGAA O=C(Cc1ccc(O)cc1)NCCCC1CCCCC1 133197417 HEKANEWZYBFHRI-UHFFFAOYSA-N 275.392 3.411 0 50 CGAA CCC1(c2ccccc2)CN(c2ncnc3[nH]ccc23)C1 413451994 KYRCNWCQEFDKDI-UHFFFAOYSA-N 278.359 3.126 0 50 CGAA CC(C)c1[nH]ncc1C(=O)NC[C@H]1CCCc2ccccc21 189015372 SXHCVFURCTYDIJ-CQSZACIVSA-N 297.402 3.383 0 50 CGAA C/C=C(\CC)C(=O)N(C)[C@H]1CCc2ccccc2C1 191650016 CMLMTIIPVOCIDY-DQNFTHGOSA-N 257.377 3.359 0 50 CGAA CC[C@@H](C)NC(=O)[C@@H](C)Oc1ccccc1Cl 13709565 DJBUQFJJIBQYJP-NXEZZACHSA-N 255.745 3.022 0 50 CGAA COc1ccc(CNCc2ccccc2F)cc1OC 5006213 SYNXVLNJFVMICD-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA COc1ccc(NC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 16552142 FGFUWPCNRMXPBF-TXEJJXNPSA-N 262.353 3.205 0 50 CGAA CC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 18121904 WMJRZPKTPVQOMP-UHFFFAOYSA-N 296.278 3.091 0 50 CGAA biogenic,in-vitro Cc1csc(-c2coc3cc(O)cc(C)c3c2=O)n1 3960343 NQLIVLASGOOYQX-UHFFFAOYSA-N 273.313 3.239 0 50 CGAA N[C@H](c1ccc(O)cc1)c1ccc(Br)cc1 12650679 COTBFWYVJVSILN-ZDUSSCGKSA-N 278.149 3.203 0 50 CGAA in-vitro CCOC(=O)c1csc(-c2ccc(F)cc2)n1 16678742 ZFFKADGHYYXMLY-UHFFFAOYSA-N 251.282 3.126 0 50 CGAA in-vitro COC(=O)c1cc(Cl)c2cc(Cl)ccc2n1 21986841 AHTTVCBWDAOWBI-UHFFFAOYSA-N 256.088 3.328 0 50 CGAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2ccc(N)cc2)C1 1857783379 JGMYJBZHVQYVNE-TZMCWYRMSA-N 276.380 3.430 0 50 CGAA CC(=O)c1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)cc1 4842804 GUJMBRIMFOMAJZ-ZIAGYGMSSA-N 275.392 3.246 0 50 CGAA Cc1ccccc1NC(=O)NCCc1ccc(F)cc1 6727147 HMTPKXSZPAVERN-UHFFFAOYSA-N 272.323 3.498 0 50 CGAA CC(C)n1ccnc1CN(C)[C@H](C)c1cccnc1 67691296 JTBHATZICIOJJY-CYBMUJFWSA-N 258.369 3.052 0 50 CGAA COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1 53400 QKGMRUSBBHWWTC-UHFFFAOYSA-N 286.287 3.068 0 50 CGAA O=C1C[C@@](O)(C(F)(F)F)Oc2c1ccc1ccccc21 62390 MJJKQQXGJLQESS-ZDUSSCGKSA-N 282.217 3.056 0 50 CGAA COc1cc(-c2cccc([C@@H](C)OC)c2)c(=N)[nH]c1C 2100482405 XFCHJUMYRDYTSG-LLVKDONJSA-N 272.348 3.186 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3nc(C4CC4)n(C)n3)c2)n1 2100557514 WNGCVUXHFODDLM-UHFFFAOYSA-N 293.374 3.162 0 50 CGAA O=C(O)/C=C/c1cccn(-c2ccccc2)c1=S 332203 UQIJFPHIRQCVRD-CMDGGOBGSA-N 257.314 3.305 0 50 CGAA Cc1nc2c(s1)CCC[C@@H]2CN[C@@H]1CCCOCC1 2325740732 HRUSDZXFQDTFDB-CHWSQXEVSA-N 280.437 3.030 0 50 CGAA COC(=O)Nc1ccc(SC(F)(F)F)cc1 86344 ZKPUFOVBEJZADA-UHFFFAOYSA-N 251.229 3.477 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2ccc(N(C)C)cc2)c1 129281 ZZKYPMOBUFEGBQ-UHFFFAOYSA-N 298.386 3.387 0 50 CGAA O[C@@H](COc1ccccc1)CSCc1ccccc1 272642 SXWCKJKELMEIOR-HNNXBMFYSA-N 274.385 3.360 0 50 CGAA COc1ccccc1[C@H](CC(=O)O)[C@H]1CCOC(C)(C)C1 209059 WVCWTUCRSUOTIK-GXTWGEPZSA-N 292.375 3.459 0 50 CGAA biogenic O=S(=O)(c1cccs1)N(c1ccccc1)C(F)F 235418 CUHJRINDOMBKHU-UHFFFAOYSA-N 289.328 3.166 0 50 CGAA Cc1ccc(OCCn2ccnc2)c(Br)c1 235620 ZDVFLXMVZMVHOA-UHFFFAOYSA-N 281.153 3.033 0 50 CGAA COc1ccccc1NC(=O)N1CCc2ccccc2C1 318946 OFROBEKBNILOQA-UHFFFAOYSA-N 282.343 3.285 0 50 CGAA CC(C)(C)NS(=O)(=O)c1cc(Cl)ccc1Cl 459914 LZIPGKXOMZVXQP-UHFFFAOYSA-N 282.192 3.070 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1ccoc1C 475659 IDOHBJJEINTSNO-UHFFFAOYSA-N 273.288 3.017 0 50 CGAA CSc1nsc(SCC(=O)c2ccccc2)n1 529186 DRWSTXCRMRSVOT-UHFFFAOYSA-N 282.415 3.235 0 50 CGAA O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCO1 804608 QPWXDFSDAHQUJS-SNVBAGLBSA-N 260.120 3.111 0 50 CGAA COc1ccc(NCC(=O)Nc2ccc(C)cc2)cc1 1191951 YBUGENQEOOUFLF-UHFFFAOYSA-N 270.332 3.054 0 50 CGAA O=C(CCCOc1ccccc1)Nc1ncc(F)cc1F 2356164223 KEENVWTYLHOTOT-UHFFFAOYSA-N 292.285 3.158 0 50 CGAA CC(C)NC[C@@H](O)CSc1cccc2ccccc12 3622252 CMCCJYGFNHQHCP-CQSZACIVSA-N 275.417 3.291 0 50 CGAA CC(=O)c1cc(Br)c(Br)s1 3880814 OQALQEZJNNWAFM-UHFFFAOYSA-N 283.972 3.476 0 50 CGAA O=C(O)CCCCCCCCCC[C@H]1COCCO1 3881512 YZVDRCFTSWHOPY-AWEZNQCLSA-N 272.385 3.387 0 50 CGAA biogenic Cc1c(C)n(C[C@@H](O)CNC2CCCC2)c2ccccc12 4189293 OBSQAWMJVSVVPQ-INIZCTEOSA-N 286.419 3.151 0 50 CGAA CC(=O)[C@H](O)C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 4996959 VXNJGOLEZIMEBU-MISMHTLLSA-N 296.451 3.320 0 50 CGAA O=c1c2ccc(-c3ccccc3)nc2[nH]n1-c1ccccc1 20725426 WTPHJTFYVDPJMI-UHFFFAOYSA-N 287.322 3.381 0 50 CGAA CCN(CCC1CC1)C(=O)c1c[nH]c(C(F)(F)F)c1 346707050 GOMNHHFRMDEKLH-UHFFFAOYSA-N 274.286 3.296 0 50 CGAA C[C@H](Oc1ccccc1Cl)C(=O)N1CCC[C@@H](C)C1 53908404 IIEGVXPQSUYZHT-NEPJUHHUSA-N 281.783 3.366 0 50 CGAA CN(CCC[C@@H]1CCCO1)C1CCC2(CCNCC2)CC1 67740725 YMJIBEVNIBLISS-QGZVFWFLSA-N 294.483 3.190 0 50 CGAA c1ccc(-c2nc(Cc3nc(C4CC4)n[nH]3)cs2)cc1 65381829 FSJNAEUIUQPFPQ-UHFFFAOYSA-N 282.372 3.396 0 50 CGAA CC(C)CC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1 5522241 UKHAYMWKHQMYSW-UHFFFAOYSA-N 290.388 3.235 0 50 CGAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCNC2 67872931 YYRFRDBMEPSUCA-UHFFFAOYSA-N 275.735 3.195 0 50 CGAA Cc1n[nH]c(C)c1CCc1nncn1[C@H](C)c1ccccc1 67955166 UMTIXLZBHZDFOS-CQSZACIVSA-N 295.390 3.013 0 50 CGAA CC[C@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)N1C1CC1 328594899 FUJCUOATTTZERE-LBPRGKRZSA-N 292.766 3.358 0 50 CGAA C[C@H](c1ccccc1Cl)N(C(=O)CCCN)C1CC1 153443643 ASTZKPSQGZQSIA-LLVKDONJSA-N 280.799 3.131 0 50 CGAA CC(C)OC(=O)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 72172597 BTXSVRGUHHAHAM-CYBMUJFWSA-N 291.326 3.384 0 50 CGAA Oc1ccc(-c2cccc3c2CCNC3)cc1-c1ccno1 71756835 LXUXGMUKSQAYAA-UHFFFAOYSA-N 292.338 3.360 0 50 CGAA O=C(c1ccc(C(F)(F)F)nc1)N1CCC[C@@H]1C1CC1 363384066 FPDVPIVREPULDZ-LLVKDONJSA-N 284.281 3.115 0 50 CGAA Cc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 72422496 KCTYEGPYGPZQJU-UHFFFAOYSA-N 286.400 3.041 0 50 CGAA C[C@H](CN1CCCCCC1)NCc1cccs1 187564677 KOYGMWGMEZNVGF-CYBMUJFWSA-N 252.427 3.102 0 50 CGAA COC[C@@H]1CCN(Cc2ccc3cc(OC)ccc3c2)C1 216377348 LGHBLXWPTNOUDK-OAHLLOKOSA-N 285.387 3.317 0 50 CGAA CN(C)C(=O)c1cccc(CN2CCC(C)(C)CC2)c1 335418894 MFVUKLSWFJMIMN-UHFFFAOYSA-N 274.408 3.010 0 50 CGAA c1ccc2c(c1)CCO[C@@H]2CNc1ccc2cc[nH]c2n1 72124243 LVUZRDVPPKOKOH-OAHLLOKOSA-N 279.343 3.289 0 50 CGAA O[C@@H]1CCCC[C@@H]1[C@H]1CCCN1Cc1ncc(C2CC2)o1 337280694 IUPBDXZENINISK-RBSFLKMASA-N 290.407 3.068 0 50 CGAA Cc1csc(N2CCN(c3ccccc3C)C[C@H]2C)n1 77534823 RJPSTOPQTJHFOZ-CQSZACIVSA-N 287.432 3.475 0 50 CGAA C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)NCc1cccnc1 177308831 FGJGWVBJHSCVGW-PBHICJAKSA-N 295.386 3.169 0 50 CGAA CCc1nc(C)c(C(=O)Nc2ccc3c(c2)CCC3)o1 292377026 TZOUKEUYKDNURF-UHFFFAOYSA-N 270.332 3.286 0 50 CGAA Cc1n[nH]c(C(C)C)c1C(=O)N1CCC[C@H](C)CC1 179699874 XBZMVAJREVUOSJ-NSHDSACASA-N 263.385 3.104 0 50 CGAA CCCC[C@@H](C)C(=O)NCc1cc(Br)ccn1 295673042 UOYJCFOYXDAOBD-SNVBAGLBSA-N 299.212 3.287 0 50 CGAA C[C@H](O)c1nc2ccc(-c3ccccc3N(C)C)cc2[nH]1 96163657 BZMSUGWETHFUAF-NSHDSACASA-N 281.359 3.349 0 50 CGAA O=C(Nc1ccc(F)cc1F)N[C@H]1COC2(CCCC2)C1 96141358 KDCOYAUDWRSPSG-LLVKDONJSA-N 296.317 3.188 0 50 CGAA Cc1noc(C)c1CN1C[C@H](C)O[C@@H](c2ccccc2)C1 249744441 LLINOOSDTOEBGA-YVEFUNNKSA-N 286.375 3.253 0 50 CGAA CN1CCC[C@@](O)(c2ccccc2)[C@H]1Cc1ccccc1 261361569 YQFNVAOMKYBVNT-RTBURBONSA-N 281.399 3.211 0 50 CGAA O=C(c1ccc(OCc2ccccc2)cc1)N1CCC1 117687789 IHJPPCAEMAKBHW-UHFFFAOYSA-N 267.328 3.112 0 50 CGAA Oc1nc(-c2cnsc2)nc2sc3c(c12)CCCC3 585137081 HIMYUGFOBCOESY-UHFFFAOYSA-N 289.385 3.399 0 50 CGAA Cn1nccc1CN1CCC[C@H](c2ccc(Cl)cc2)C1 670437957 KOXGDFYCFVCHCE-AWEZNQCLSA-N 289.810 3.453 0 50 CGAA Cc1nccc(C2CCN(C3Cc4ccccc4C3)CC2)n1 670448982 BKMWDCXDLSZCLU-UHFFFAOYSA-N 293.414 3.132 0 50 CGAA CN=c1ncc(-c2cc(C)c(C3CC3)cc2Cl)c[nH]1 1875349761 LRUNKZYEXAFCFQ-UHFFFAOYSA-N 273.767 3.446 0 50 CGAA Cc1ccc(-c2nncn2C)cc1[C@]12CCC[C@@H]1C2 1875304600 OUZYLCZPKHIJRY-CJNGLKHVSA-N 253.349 3.232 0 50 CGAA Cc1ccc(CCCN2C[C@@]34CCC[C@@]3(CN(C)C4)C2)cc1 1875281829 ZKTCULRZPZNVHV-BGYRXZFFSA-N 298.474 3.345 0 50 CGAA Cc1nc(CN(C)[C@@H](C)c2cccs2)n(C)c1C 952967524 ZMPPIRHTOGRTPV-LBPRGKRZSA-N 263.410 3.291 0 50 CGAA COC[C@H](C)N(Cc1ccccc1C)Cc1cccnc1N 952873465 ZGWAQFFRRXCLPH-HNNXBMFYSA-N 299.418 3.009 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCO[C@@H]2C(C)C)c(C)n1 886047318 XPJOXYOZKFNSRL-DZGCQCFKSA-N 276.380 3.088 0 50 CGAA CCCCOc1cc(Br)ccc1C(=O)O 37093665 VRNOHFRLCNKSPB-UHFFFAOYSA-N 273.126 3.326 0 50 CGAA in-vitro Cc1cccc(CN2CCN(c3ccccc3)CC2)c1 19367348 MVPMLALCYAYESJ-UHFFFAOYSA-N 266.388 3.317 0 50 CGAA Cc1ccc(CN[C@@H](c2ccc(F)cc2)c2cnn(C)c2)o1 187519227 PMKHLKKRDFTEOB-KRWDZBQOSA-N 299.349 3.340 0 50 CGAA O=C1CC[C@H](CSC[C@@H]2CC[C@@H]3C[C@@H]3C2)CCN1 596367127 GCIZHNARFHSPKV-DGAVXFQQSA-N 267.438 3.072 0 50 CGAA Cc1cc(N2CCC[C@@H]2CCO)c2cc(F)ccc2n1 777821525 DCKGCNXVFXZUNH-CYBMUJFWSA-N 274.339 3.034 0 50 CGAA CCN(C[C@@H]1CCCCO1)c1ncnc2sccc12 1529093946 BRKROCVZMILGQO-NSHDSACASA-N 277.393 3.087 0 50 CGAA Cc1cc(-c2ccnnc2)c2cc(F)cc(F)c2n1 1875244171 BXWXPFWPUMJPMD-UHFFFAOYSA-N 257.243 3.278 0 50 CGAA Nc1nc(-c2cccc(Br)c2)cs1 128387 PDNKBFMOKUBDDR-UHFFFAOYSA-N 255.140 3.155 0 50 CGAA in-vitro CCOc1nc(NCC2CC=CC2)ncc1Br 1616034954 HRZJQTZKKFHFIC-UHFFFAOYSA-N 298.184 3.016 0 50 CGAA Cc1cccc(NC(=O)c2ccc(-n3nncc3C)cc2)c1 11689897 JVRLCLZQDIWVCS-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1ccc2oc(-c3cccc(O)c3)cc(=O)c2c1 13491192 BNOQFZSTTRNHCN-UHFFFAOYSA-N 252.269 3.474 0 50 CGAA in-vivo O=C(Nc1cncc(F)c1)N[C@H]1CCC[C@@H](C2CC2)C1 1857527682 FSGSJISAJYXEIS-YPMHNXCESA-N 277.343 3.311 0 50 CGAA Cc1cnccc1Cn1ccnc1-c1ccc(O)cc1 1875241061 NMDCOMPCQKTWRG-UHFFFAOYSA-N 265.316 3.007 0 50 CGAA C1=C[C@@H]2C[C@H]1C[C@@H]2c1nc(Cc2ccccc2)n[nH]1 253596114 NGOPNUATHUPWLS-MJBXVCDLSA-N 251.333 3.075 0 50 CGAA Cc1c(C=O)c2ccccc2n1CC(=O)N1CCCC[C@H]1C 4100192 GYUYIADPDHJUDX-CYBMUJFWSA-N 298.386 3.163 0 50 CGAA in-vitro CC(C)(C)OC(=O)N1CCC(NC2CCCCC2)CC1 2527166 PBRXMHYPIOUDLQ-UHFFFAOYSA-N 282.428 3.308 0 50 CGAA in-vitro CCN(CC)Cc1ccc(NC(=O)Cc2ccncc2)cc1 252489699 JXFOUESBJWRNIO-UHFFFAOYSA-N 297.402 3.105 0 50 CGAA Cc1ccc([C@H]2CCN(Cc3ncccc3O)C2)cc1 585084411 UPZAZPXAEZKTDB-HNNXBMFYSA-N 268.360 3.085 0 50 CGAA CCc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 317496 XOIBSPQDYABXSQ-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA Cc1ccccc1NC(=O)NCc1ccc(F)cc1 6728882 BYXUHZHMODVVRG-UHFFFAOYSA-N 258.296 3.456 0 50 CGAA CC1(C)C[C@@H](O)CCN(C(=O)c2ccc(Cl)s2)C1 296887153 JMZHKOVNLOXQQP-VIFPVBQESA-N 287.812 3.025 0 50 CGAA Cc1cccnc1CN(C)Cc1cc(C(C)C)no1 71763439 NYXZFMQTFSWHNC-UHFFFAOYSA-N 259.353 3.133 0 50 CGAA Cc1nc(C)c(CNC(=O)c2ccc3[nH]ccc3c2)s1 336833107 NSSKCLMPOOYAAB-UHFFFAOYSA-N 285.372 3.171 0 50 CGAA CC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 168882 JYKLTSOOOSLZBR-UHFFFAOYSA-N 298.321 3.154 0 50 CGAA CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12 340460 VQILILFDCZMTIG-UHFFFAOYSA-N 299.305 3.021 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2ccccc2)c1 396477 RQKGMAJCYVCFLK-UHFFFAOYSA-N 272.304 3.348 0 50 CGAA Cc1ccccc1NC(=S)NC(=O)c1cccc(F)c1 452060 FITVDEQYFPSRPP-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA COc1ccccc1/C=C/C(=O)NCc1ccccc1C 473118 NGWWNVOSNMXOFJ-VAWYXSNFSA-N 281.355 3.333 0 50 CGAA CN(C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 2750812 SXZIQUCLTKXTBR-SJORKVTESA-N 280.371 3.495 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccc(F)cc1F 2853693 ALUFHNOVASCSOY-UHFFFAOYSA-N 292.285 3.295 0 50 CGAA CC(C)NC(=O)c1ccccc1NC(=O)c1cccs1 2874498 PKBGJAYHYHALKQ-UHFFFAOYSA-N 288.372 3.139 0 50 CGAA O=C(c1cc2ccccc2cc1O)N1CCCCC1 4030567 SWULXLRLSMCRQM-UHFFFAOYSA-N 255.317 3.172 0 50 CGAA O[C@@H]1/C=C\c2ccc(cc2)CCc2ccc(cc2)C1 4788272 QQLXWUUMESLKNJ-YUIUBULTSA-N 250.341 3.402 0 50 CGAA CCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1OC 4973294 LQEKMRWKHDZUAG-UHFFFAOYSA-N 297.314 3.247 0 50 CGAA Cc1cc(NC(=O)Cc2ccc(Cl)cc2Cl)no1 9314056 OSKRNAWPAJGHAV-UHFFFAOYSA-N 285.130 3.471 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl 100531409 VFNOGKDAMGVACN-TXEJJXNPSA-N 277.751 3.328 0 50 CGAA Cc1cnc(NC(=O)c2ccc([C@@H]3CCCN3)s2)s1 23231461 XKFLBUJYAAEKHS-VIFPVBQESA-N 293.417 3.190 0 50 CGAA Cc1cccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)c1 100642013 HTTKOPRCEBLRIR-IHPCNDPISA-N 296.458 3.325 0 50 CGAA Cc1ccnc(C)c1NC(=O)C[C@H](C)c1c(C)noc1C 331156628 VTSQIBLGRYWUIZ-JTQLQIEISA-N 287.363 3.436 0 50 CGAA Cc1cc(C(=O)Nc2nccn2CC(C)C)c(C)o1 120202982 UWVYKKOKNBBHKU-UHFFFAOYSA-N 261.325 3.001 0 50 CGAA Cc1cc(CN2CCCC2)cc(Oc2ccc(C)nn2)c1 67869350 HTKQTHVHMUDDEG-UHFFFAOYSA-N 283.375 3.482 0 50 CGAA Cc1ncc(-c2nc3c([nH]2)c(-c2ccccc2)nn3C)s1 23506771 WVGBVCPISUCMEL-UHFFFAOYSA-N 295.371 3.395 0 50 CGAA c1ccc([C@H](CCNC2CCNCC2)c2ccco2)cc1 65406702 UJHJMEYZFDJRIE-KRWDZBQOSA-N 284.403 3.143 0 50 CGAA C[C@H]1CN=C(Nc2ccc(OC(F)(F)F)cc2)S1 89970 LDIRFUBYADQAMJ-ZETCQYMHSA-N 276.283 3.488 0 50 CGAA CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 266453 OGKZZOBKOWDRHS-UHFFFAOYSA-N 293.388 3.152 0 50 CGAA CC(C)(C)OC(=O)NC1(c2cccc(F)c2)CC1 67801330 UYINUSZJZLWVCY-UHFFFAOYSA-N 251.301 3.340 0 50 CGAA CCOC(=O)CCC(=O)c1ccc2ccccc2c1 2378948 FFTMDHCVDHYHPF-UHFFFAOYSA-N 256.301 3.366 0 50 CGAA CCC(C)(C)NC(=O)c1ccc(OC(F)F)c(OC)c1 2797531 JBGSRAZBQFWELQ-UHFFFAOYSA-N 287.306 3.215 0 50 CGAA O=C(C(F)F)N(Cc1cccnc1)c1ccc(F)cc1 328600166 WHXMKTYTIGREEC-UHFFFAOYSA-N 280.249 3.019 0 50 CGAA Clc1ccnc2cc(I)ccc12 39045912 JKZGHMPCBJVWEL-UHFFFAOYSA-N 289.503 3.493 0 50 CGAA c1ccc(-c2ccnc3nc(-c4ccco4)nn23)cc1 71375394 RLGPHQGIYIFVFG-UHFFFAOYSA-N 262.272 3.051 0 50 CGAA COC(=O)c1ccc(CN2CCCNc3ccccc32)cc1 262340074 UGQKYKOOWVPVKC-UHFFFAOYSA-N 296.370 3.295 0 50 CGAA COC[C@@H]1CCCCN(CCc2ccc(F)c(F)c2)C1 375116416 VKNRTCWIGJYFIA-CQSZACIVSA-N 283.362 3.256 0 50 CGAA O=C(c1ccnnc1)N1CCCCC[C@@H]1c1ccccc1 132358730 SQHPHWKUXCQIPK-MRXNPFEDSA-N 281.359 3.234 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC[C@H]2c2ccccn2)on1 72434516 IVZUTXJAGNPKFM-HNNXBMFYSA-N 299.374 3.245 0 50 CGAA CNc1nc(Nc2ccccc2O)nc2ccccc12 41146528 HWBXSHMFIRVAGB-UHFFFAOYSA-N 266.304 3.121 0 50 CGAA Nc1ccccc1NC(=O)[C@@H]1C[C@]12CCc1ccccc12 178375070 CHEPSBKTQSFZRL-KSSFIOAISA-N 278.355 3.111 0 50 CGAA CO[C@H](C)c1cccc(-c2cc(NC3CC3)nc(N)n2)c1 97370408 YHPIEPOFKKUDOP-SNVBAGLBSA-N 284.363 3.008 0 50 CGAA Cc1ccccc1C1CCN(CCCCCO)CC1 96026589 HDGWICFCYNXMNU-UHFFFAOYSA-N 261.409 3.337 0 50 CGAA Cc1cc(F)c(C(=O)N[C@H](C(C)C)C2CC2)c(F)c1 620035804 VRXWWBIBXFAOND-CQSZACIVSA-N 267.319 3.438 0 50 CGAA CC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(N2CCCC2)nc1 620434786 ZNDHXYADJMZIHV-VHRNVKJDSA-N 299.418 3.085 0 50 CGAA CCO[C@H](C)c1ccc(-c2ccc(N(C)C)nn2)cc1 96149015 IGZYLDNMNNYECR-GFCCVEGCSA-N 271.364 3.307 0 50 CGAA CC(=O)c1ccc(C(=O)NCCCOC2CCCC2)s1 346593556 VZRGROVKICWVTA-UHFFFAOYSA-N 295.404 3.030 0 50 CGAA COCC[C@H](C)NCCCc1nc2ccc(C)c(C)c2[nH]1 534585530 LYNKHXHJIGDNPB-ZDUSSCGKSA-N 289.423 3.127 0 50 CGAA CCOC(=O)[C@@H]1CC[C@H](N[C@H](C)c2ccccc2)C1 261507524 JOIHLGYOPDMHJC-YUELXQCFSA-N 261.365 3.069 0 50 CGAA CC(C)(C)OC(=O)N[C@@H]1CCCc2cc(C(=O)O)ccc21 260067879 VVSHRVDXXOYUJP-CYBMUJFWSA-N 291.347 3.287 0 50 CGAA CC(C)Cc1nc(Cc2cccnc2)nn1CC(F)(F)F 821477632 UJRXTQJCNHZUCU-UHFFFAOYSA-N 298.312 3.025 0 50 CGAA O=C(c1cccc(-c2cc[nH]n2)c1)N1CCCCCC1 1875300639 LPAHFIYIYDEMME-UHFFFAOYSA-N 269.348 3.093 0 50 CGAA Cc1cccc(N2CCN(c3ncc(C(C)C)o3)CC2)c1 1875355960 ICUZSAOUUJELEF-UHFFFAOYSA-N 285.391 3.433 0 50 CGAA CSc1ccc(NC(=O)N2CCC3(CCC3)C2)cn1 1875297579 XEAIZMLKEVGLCV-UHFFFAOYSA-N 277.393 3.211 0 50 CGAA CCc1cnc2[nH]cnc(NC[C@H](C)c3c(C)noc3C)c1-2 892953075 PIFDNRYTLVIHJX-VIFPVBQESA-N 299.378 3.292 0 50 CGAA C[C@H](c1ccc(Cl)cc1)n1cc([C@@H]2CCCCN2)nn1 899718581 KVBQOKGOCADGMX-RISCZKNCSA-N 290.798 3.355 0 50 CGAA O=C(O)Cc1cc(Br)cc(C(F)(F)F)c1 59268720 POLZAYSCKXDHKM-UHFFFAOYSA-N 283.043 3.095 0 50 CGAA in-vitro Fc1cccc(Cc2nc([C@@H]3CCOC3)cs2)c1 273818851 CFDNZQMCWWQHQW-LLVKDONJSA-N 263.337 3.377 0 50 CGAA COc1cc(C=O)ccc1OC(=O)c1cccc(Cl)c1 2960628 ZBFFLEMAPOPEKW-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA C[C@H]1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1 2445510 ODFUYFKYZHNULC-SECBINFHSA-N 283.356 3.247 0 50 CGAA CC1(C)CCc2nnc(CN3CCCc4ccccc43)n2C1 1616037525 DIFHTYCMTNDUKL-UHFFFAOYSA-N 296.418 3.203 0 50 CGAA O=C(c1ccncc1Cl)N1CC[C@@H]1c1cccs1 1857692724 QWUMGCMCJATKOT-LLVKDONJSA-N 278.764 3.384 0 50 CGAA Cc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl 15014128 HEIPFSIEAMXRCY-RYUDHWBXSA-N 275.735 3.104 0 50 CGAA Fc1c(Cl)ncc2c(Cl)nc(Cl)nc12 1857792698 ILTXDPMYCUSDQV-UHFFFAOYSA-N 252.463 3.124 0 50 CGAA OCCN(Cc1ccccc1)Cc1c(F)cccc1Cl 757491 GPSCYXUIZZMHRA-UHFFFAOYSA-N 293.769 3.474 0 50 CGAA COCC1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1 20785353 ANGINWJJKGYKAR-IRXDYDNUSA-N 259.393 3.149 0 50 CGAA OC[C@@H]1CCCCN1Cc1cccc2ccccc12 218108 AEQQZIUZTNPWJA-INIZCTEOSA-N 255.361 3.187 0 50 CGAA C[C@@H](N)[C@H]1CCCN(C(=O)c2ccc3sccc3c2)C1 269282476 REBCNNTZMDTJQA-RISCZKNCSA-N 288.416 3.101 0 50 CGAA Cc1ccccc1Cn1c([C@H](C)NC=O)nc2ccccc21 4809956 LDCGIOUSKSVKHQ-AWEZNQCLSA-N 293.370 3.200 0 50 CGAA CN(CCCc1cccc2ccccc12)CC(C)(C)O 124998745 UJTYDGBLMKEBFA-UHFFFAOYSA-N 271.404 3.475 0 50 CGAA COc1ccc(C(=O)N[C@@H](C)Cc2ccccc2)cc1OC 272594 OVZUHQFHUIWDGD-ZDUSSCGKSA-N 299.370 3.065 0 50 CGAA Cc1cnc(NC(=O)Nc2ccc(Cl)cc2)nc1 295295 NQILHNJLNRRDHA-UHFFFAOYSA-N 262.700 3.082 0 50 CGAA CCN(CC)CCNc1c2ccccc2nc2[nH]nc(C)c12 392090 ICTYANBERFQKFX-UHFFFAOYSA-N 297.406 3.173 0 50 CGAA Cc1cc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)no1 475321 WYWPGVNNNIALQB-VIFPVBQESA-N 280.711 3.042 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)N2CCCCC2)ccc1Cl 4842795 ISWUNOGDPVDTOC-LBPRGKRZSA-N 281.783 3.428 0 50 CGAA CC[C@@H](CO)NCc1ccc(-c2cccc(Cl)c2)o1 4942889 VJNNOQGSQMESLE-ZDUSSCGKSA-N 279.767 3.461 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnccn1 6726983 QWLCRBWRJONVST-UHFFFAOYSA-N 282.225 3.139 0 50 CGAA O=C(Nc1ccncc1)N1CCSC[C@@H]1c1ccccc1 115638852 XTBUWJBPHKPIIM-OAHLLOKOSA-N 299.399 3.404 0 50 CGAA CCn1ccnc1-c1nccn1Cc1ccccc1Cl 67772851 CBEAGEFUQHQHPB-UHFFFAOYSA-N 286.766 3.468 0 50 CGAA Cn1cc(N)c(Sc2ccc(C(C)(C)C)cc2)n1 231666506 BCHSPEQTFQCGSE-UHFFFAOYSA-N 261.394 3.451 0 50 CGAA COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1 57669 GUHXVSRRBMHSSC-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro CCn1cc(-c2cc(C(F)F)n3nc(C)cc3n2)c(C)n1 2802451 OASXHRIYQFTTAN-UHFFFAOYSA-N 291.305 3.167 0 50 CGAA COC(=O)[C@@H](Oc1ccc(C(C)=O)cc1)c1ccccc1 3884064 DDMGUTFQAHUPNE-INIZCTEOSA-N 284.311 3.182 0 50 CGAA Cc1cccc(NC2CCN(Cc3ccncc3)CC2)c1 125669630 GFDLUXJRUPUIKC-UHFFFAOYSA-N 281.403 3.467 0 50 CGAA O=C(c1cscn1)N1CCC[C@H](Cc2ccccc2)C1 335956099 MSFLTOBBDOQLCF-CQSZACIVSA-N 286.400 3.238 0 50 CGAA COC(=O)CSc1cc(C(F)(F)F)cc(Cl)n1 43179065 WNESOBJZQALPFO-UHFFFAOYSA-N 285.674 3.019 0 50 CGAA CC[C@@H](NC(=O)c1csc(C(C)C)c1)C1CC(O)C1 220339750 MDGFXYMHXAYKFL-KGPNIALWSA-N 281.421 3.151 0 50 CGAA O=C(Nc1cccc(-c2ncco2)c1)c1ocnc1C1CC1 342716971 DUSIHKUHBFDVHF-UHFFFAOYSA-N 295.298 3.459 0 50 CGAA Cc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)n(C)n1 426615573 QNAYFDPCGQREDY-ZDUSSCGKSA-N 284.407 3.337 0 50 CGAA Cc1cc(F)ccc1-c1ccc(CNc2ncnn2C)o1 162136777 ZEQJSWFSAIWUDP-UHFFFAOYSA-N 286.310 3.135 0 50 CGAA O=C1C[C@H](Cc2ccccc2)CN1CCCC(F)(F)F 95524565 NEIYPOWDSVSWBH-ZDUSSCGKSA-N 285.309 3.420 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2F)N(C(=O)CC2(N)CCC2)C1 237489154 NEHZMYDDRWUEHV-DOMZBBRYSA-N 290.382 3.007 0 50 CGAA Fc1cc(Br)c(F)c(OC(F)F)c1 263624056 NBCRBEOGDQANBV-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA Cc1nc([C@H](C)N(C)C2CCCCC2)n(-c2cccnc2)n1 823652671 ZLAXYQTUQXEVNO-ZDUSSCGKSA-N 299.422 3.296 0 50 CGAA CCc1nc(CN(C)C(=O)c2csc(C(C)C)c2)no1 584892750 MMTKMSXGCJBEQX-UHFFFAOYSA-N 293.392 3.089 0 50 CGAA Cc1cc(C(F)(F)F)nc(CNC2CCCCC2)n1 670473457 AVXFRDGISXVRSC-UHFFFAOYSA-N 273.302 3.226 0 50 CGAA CC(C)(C)C[C@H](NC(=O)c1ccc(O)cn1)c1cccnc1 670446902 QPNKLBZGWXTEJX-HNNXBMFYSA-N 299.374 3.090 0 50 CGAA O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccn1 65348904 ZHWHBJVHBOLMHK-UHFFFAOYSA-N 283.205 3.345 0 50 CGAA in-vitro O=C(O)c1ccc(-c2cccc(F)c2F)c(F)c1 65350416 BKXIDFKKKOGSDA-UHFFFAOYSA-N 252.191 3.469 0 50 CGAA in-vitro CSCc1nc(C2CC2)nn1-c1ccc(C)cc1 670473420 DGDVQMVPWQSJJR-UHFFFAOYSA-N 259.378 3.316 0 50 CGAA Cn1ccnc1C(=O)NCC1(c2ccccc2)CCCCC1 741263638 KLSXRGCHAODCSG-UHFFFAOYSA-N 297.402 3.052 0 50 CGAA CCc1nc(CN2CCC[C@@H]2c2nc(C)c(C)[nH]2)cs1 952880279 JSWGIZZUBYKGLA-CYBMUJFWSA-N 290.436 3.383 0 50 CGAA Cc1nnc([C@@H](C)NC2CCC3(CC2)CC3(F)F)s1 952993169 QCFVFIDPMLBEPW-DUACVJHASA-N 287.379 3.465 0 50 CGAA Cc1ccc(SCc2noc(-c3ccco3)n2)nc1 1875258754 WHHRBYDLDPGRAI-UHFFFAOYSA-N 273.317 3.325 0 50 CGAA Cc1c(C2CCOCC2)oc(C(F)F)c1C(=O)O 958528761 UJGSTSMMQCEHBY-UHFFFAOYSA-N 260.236 3.118 0 50 CGAA COc1ccc(-c2cccnc2)cc1NC(=O)[C@@H]1C[C@H]1C 1775999316 RYUHAUCQHUWDOU-BXUZGUMPSA-N 282.343 3.352 0 50 CGAA CCc1nc(NCc2nocc2C)c2ccsc2n1 1337253848 RQVDHJOLHANMGH-UHFFFAOYSA-N 274.349 3.162 0 50 CGAA O=C(Cc1ccncc1)N1CCC(c2ccsc2)CC1 275329789 VEZYHXKWLMXAKO-UHFFFAOYSA-N 286.400 3.092 0 50 CGAA CC[C@@H]1C[C@H](C(=O)N(C)[C@H](C)c2cccc(O)c2)CCO1 225567598 IDWALWANZRVWBU-XNRPHZJLSA-N 291.391 3.117 0 50 CGAA CSc1ncc(C(=O)O)c(-c2ccc(C)c(F)c2)n1 1506397531 UMBQJDBEPAMLJZ-UHFFFAOYSA-N 278.308 3.011 0 50 CGAA CC[C@@H](C(=O)OCCN(CC)CC)C1CCCCC1 1574347 HCBIRCILKYQAPU-OAHLLOKOSA-N 269.429 3.478 0 50 CGAA in-vitro CSC1(CNc2nccc(C(F)(F)F)n2)CCC1 227988377 DHADGBLDASXYLD-UHFFFAOYSA-N 277.315 3.193 0 50 CGAA Cc1ccc(C(=O)Nc2cnn(C(F)F)c2)cc1Cl 334242227 QGBMQBVQKODKLW-UHFFFAOYSA-N 285.681 3.492 0 50 CGAA COCCNc1c(C)c(C)nc2c(-c3ccccc3)cnn12 5321401 DSJAKRPIODKYKG-UHFFFAOYSA-N 296.374 3.071 0 50 CGAA Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)o1 13746642 GWFXFFDVIAYVKM-UHFFFAOYSA-N 291.254 3.019 0 50 CGAA O=C(NC1CCCCCC1)c1cc2ccccc2oc1=O 476312 DICPBNJUOYJRQQ-UHFFFAOYSA-N 285.343 3.246 0 50 CGAA COc1ccc(Br)cc1C(F)(F)F 2382274 XTFPWZDSCKENBJ-UHFFFAOYSA-N 255.033 3.477 0 50 CGAA biogenic,in-vitro CC[C@@]1(C)CN(C(=O)Nc2cc(C(C)(C)C)on2)CCO1 225506651 WOGJBDPRJJBKOU-HNNXBMFYSA-N 295.383 3.005 0 50 CGAA Cc1cc(Cl)ccc1I 2528202 ZZNUQVQAJVZRKW-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro CCOc1ccc(-n2c(S)nnc2-c2ccncc2)cc1 6499685 YYWAKFQLMGBLIJ-UHFFFAOYSA-N 298.371 3.017 0 50 CGAA in-vitro C[C@]1(CN)CCN(c2nc(-c3ccc(F)cc3)cs2)C1 334996344 ROVWJXZJPRLBNV-OAHLLOKOSA-N 291.395 3.124 0 50 CGAA CCCOc1cccc(C(=O)NCc2ccccc2)c1 2975183 OAEHTRRERAITPU-UHFFFAOYSA-N 269.344 3.405 0 50 CGAA CC(C)N1CCC(N(C)c2nc3ccc(F)cc3[nH]2)CC1 2325764379 UWLGKZJLKKNPDJ-UHFFFAOYSA-N 290.386 3.011 0 50 CGAA CC1(C)CN(C(=O)CCC2CC2)c2ccccc2O1 124416100 LXUWFQJGJKPTKL-UHFFFAOYSA-N 259.349 3.381 0 50 CGAA Cc1cc(C)cc(NC(=O)c2ccccc2C(=O)O)c1 143010 FHJIPYNBUZLPGS-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(F)cc1 309476 PIWGGFFWKRKHIQ-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA CCC(=O)c1ccc(OCCN2CCCCC2)cc1 372108 PYULMQUYQWMIIR-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA COC(=O)c1cc2ccc1CCc1cccc(c1)CC2 393240 WIRQXVCXCDMSDY-UHFFFAOYSA-N 266.340 3.357 0 50 CGAA CCc1cccc(CC)c1NC(=O)N1C[C@H](C)O[C@@H](C)C1 396907 XXACHMGTPXJLNI-STQMWFEESA-N 290.407 3.453 0 50 CGAA CCOc1ccccc1C(=O)Nc1ccccc1C(=O)O 616090 ZAPHGOGYMZFQGA-UHFFFAOYSA-N 285.299 3.036 0 50 CGAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)cc1C 618619 GUDOGJWDBBIYAW-UHFFFAOYSA-N 291.354 3.255 0 50 CGAA Cc1ccc(CNC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 1002027 CLOMVOKRMKOVDP-OAHLLOKOSA-N 283.371 3.387 0 50 CGAA CO[C@@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)o1 2356166208 XHLOTRLVJGWCEK-LBPRGKRZSA-N 283.331 3.240 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)O)cc1 3863450 IZOVBLGXOXEQBZ-CHWSQXEVSA-N 293.750 3.167 0 50 CGAA CCN1CCC(N2CCC[C@H]3CCCC[C@@H]32)CC1 4022938 MCSMIHDZYAGZDX-ZBFHGGJFSA-N 250.430 3.125 0 50 CGAA O=S(=O)(c1ccc(C2CCCCC2)cc1)n1ccnc1 6700592 WPXCQIHPVRFTSN-UHFFFAOYSA-N 290.388 3.168 0 50 CGAA Cc1ccc(Cl)cc1O[C@@]12CCCN(CC1)C2 67696834 PMOZRPVUBIQHEU-AWEZNQCLSA-N 251.757 3.266 0 50 CGAA C[C@H](c1ccccc1)n1cnnc1CCc1ccccc1O 67879366 FAXSQAMQYDCFPT-CQSZACIVSA-N 293.370 3.378 0 50 CGAA O=C(N[C@H]1CCCOCC1)c1ccc(C2CCC2)cc1 252486703 HOVFPFFOTRDHFA-INIZCTEOSA-N 273.376 3.253 0 50 CGAA O=C(Cc1ccc(Cl)c(F)c1)NCC1CC(F)(F)C1 358840388 HVNOBFRRJLBKJV-UHFFFAOYSA-N 291.700 3.183 0 50 CGAA CCCCOC(=O)N1CCC[C@H]1c1nc(C(C)C)no1 72165900 QARPTYMUVGOOKR-NSHDSACASA-N 281.356 3.267 0 50 CGAA O=C(Nc1nccs1)[C@H]1C[C@@]12CCCc1ccccc12 174949495 JISBNNZODFDGKK-CZUORRHYSA-N 284.384 3.376 0 50 CGAA FC(F)(F)[C@H]1CN(c2ccc3ccccc3n2)CCO1 71639519 ADFHMHDMYBHKCZ-GFCCVEGCSA-N 282.265 3.002 0 50 CGAA Cc1coc(C)c1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O 286409333 OETZYSDUFLDMAJ-RRFJBIMHSA-N 291.391 3.052 0 50 CGAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1cccc(O)c1 71281115 YTXIQIWONRPRGL-GFCCVEGCSA-N 271.320 3.293 0 50 CGAA CCC(C)(C)NC(=O)COc1cccc(Cl)c1 49936595 XLBYZJHSCPFAMA-UHFFFAOYSA-N 255.745 3.024 0 50 CGAA COc1cccc(CNC(=O)c2ncsc2C(C)C)c1 290056405 SEYBLIISYVUUEE-UHFFFAOYSA-N 290.388 3.205 0 50 CGAA Cc1cccc2[nH]c(CN[C@@H](C)CC(F)(F)F)nc12 90947624 CJUNPEZORMLPJK-VIFPVBQESA-N 271.286 3.302 0 50 CGAA COCCC[C@H]1CCCN(C(=O)c2ccc(C)cc2F)C1 91650262 CZKXNFZYCXRMFG-CQSZACIVSA-N 293.382 3.413 0 50 CGAA Cc1nccn1C[C@@H]1CCCN1c1ncc(Cl)cc1F 267485997 IQODCMUFIKWZCA-LBPRGKRZSA-N 294.761 3.048 0 50 CGAA O=C(O)c1c(Cl)cc(Cl)cc1OC(F)F 263622908 BXGSRMPMKGAMEN-UHFFFAOYSA-N 257.019 3.293 0 50 CGAA Cc1cccc(Cl)c1CN1CCO[C@H](C2CC2)C1 450760132 LFPWPPHQNVGYHY-HNNXBMFYSA-N 265.784 3.259 0 50 CGAA NN=c1scc(-c2cccs2)n1-c1ccccc1 368114895 JILIEQLJKWNIJY-UHFFFAOYSA-N 273.386 3.042 0 50 CGAA O=C(NCC[C@H]1CCCOC1)Nc1cccc(Cl)c1 299777897 RCWYYQIZPNCXIX-LLVKDONJSA-N 282.771 3.278 0 50 CGAA COC[C@H](C)C1CCN(CC(C)(C)CN2CCCC2)CC1 824332727 PJNCEJULZVHDPY-INIZCTEOSA-N 296.499 3.103 0 50 CGAA COc1ccc2c(c1)CCN(Cc1ccc3cc[nH]c3n1)C2 670463522 IQGHQLULVLRDSF-UHFFFAOYSA-N 293.370 3.130 0 50 CGAA O=C(O)c1ccc(C(=O)NCCC[C@@H]2C=CCC2)c(F)c1 872756717 VJNRUIJPWGGGFC-LLVKDONJSA-N 291.322 3.000 0 50 CGAA Cc1cc(N2CCO[C@H](c3cccc(F)c3)C2)ccn1 185992944 JYLDOAKUWFSICD-INIZCTEOSA-N 272.323 3.107 0 50 CGAA c1ccc(-c2noc([C@@H]3CCCN3C3CCCC3)n2)nc1 275705902 QYDLSGVMLWLGHY-AWEZNQCLSA-N 284.363 3.211 0 50 CGAA CCOc1ccc(-c2noc([C@@H]3CCCO3)n2)cc1F 278802923 RJILDBZATCBAFP-LBPRGKRZSA-N 278.283 3.126 0 50 CGAA CC[C@@H]1CCN(Cc2nnc(-c3ccccc3)n2C)[C@@H]1C 170599721 HWIZVTDPTLYHPI-ZIAGYGMSSA-N 284.407 3.103 0 50 CGAA O=C(O)c1cnc(/C=C/c2ccc(F)c([N+](=O)[O-])c2)s1 170618330 SHDYLPIXQOAMEE-DUXPYHPUSA-N 294.263 3.059 0 50 CGAA Cc1cc(Cc2noc(C3(c4ccccc4)CC3)n2)no1 225594834 AHQDQFHSVKRAHF-UHFFFAOYSA-N 281.315 3.037 0 50 CGAA CCCc1cc(=O)[nH]c(/C(=C\c2scnc2C)CC)n1 193617471 JBLDWTAVYNHJNB-XFFZJAGNSA-N 289.404 3.438 0 50 CGAA COc1cc(-c2cncc(OC(C)C)c2)ccc1N 712270053 AUAVGCYVZDMENH-UHFFFAOYSA-N 258.321 3.127 0 50 CGAA C[C@@H](Sc1cscc1Br)C(=O)O 334209 DMJZWFZICOEEAJ-SCSAIBSYSA-N 267.169 3.076 0 50 CGAA CN(CC1(N2CCCCC2)CCCCC1)c1cnccn1 1529098415 FLWMCMSSXZRLDF-UHFFFAOYSA-N 288.439 3.102 0 50 CGAA O=C(O)c1c(Br)ccc(C(F)(F)F)c1F 34371871 IFMFJFGMOSTGLZ-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA in-vitro CCOC(=O)C(C)(C)Oc1cccc(C(F)(F)F)c1 1459479 IHGJLTLQCOUZFZ-UHFFFAOYSA-N 276.254 3.426 0 50 CGAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1N 5713627 HOLTYZQOLPJTMW-UHFFFAOYSA-N 287.171 3.403 0 50 CGAA Cc1c(C(=O)O)sc2nc(-c3ccc(F)cc3)cn12 11757376 SMQPIXKMFXXTGG-UHFFFAOYSA-N 276.292 3.209 0 50 CGAA COc1cccc(/C=C2/SC(=S)N=C2O)c1 2536866 ZXBRDIMYFRPBGK-RMKNXTFCSA-N 251.332 3.024 0 50 CGAA C[C@@H](C(=O)Nc1nccnc1C1CC1)c1ccsc1 906417003 SIERMFSOSIFJLR-SECBINFHSA-N 273.361 3.158 0 50 CGAA CN(C)C(=O)NC(c1ccccc1)c1ccccc1 2876077 JNUSADKECAXTAM-UHFFFAOYSA-N 254.333 3.047 0 50 CGAA CC(C)n1cc(NC(=O)c2cccc(Cl)c2)cn1 1432990 PFSRLRQHZQXJDU-UHFFFAOYSA-N 263.728 3.370 0 50 CGAA Fc1cccc(F)c1-c1csc(Cn2ccnc2)n1 131227898 KEPSNUNEHSXCHX-UHFFFAOYSA-N 277.299 3.333 0 50 CGAA Cc1cc(N)ccc1-c1cc2ccccc2oc1=O 266887 QOOIOAQDDXPZJW-UHFFFAOYSA-N 251.285 3.351 0 50 CGAA biogenic CCOc1ccc(NC(=O)c2ccccc2F)cc1 292022 LCQDPQSCVGBSHT-UHFFFAOYSA-N 259.280 3.477 0 50 CGAA C[C@H]1CCCC[C@@]12NC(=S)N(c1ccc(Cl)cc1)N2 462359 LXEIIJVOVQZMGD-HZMBPMFUSA-N 295.839 3.446 0 50 CGAA Cc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1 464558 AJNLBLQKUJUXCU-UHFFFAOYSA-N 275.377 3.151 0 50 CGAA Cc1ccc(-c2cc3ccccc3oc2=O)cc1N 2204259 VNXNOXTWJSWFPL-UHFFFAOYSA-N 251.285 3.351 0 50 CGAA CC(=O)Nc1cc(-c2cn3ccccc3n2)ccc1C 6702866 JOCMCHXKOJRWJW-UHFFFAOYSA-N 265.316 3.268 0 50 CGAA CN(C)CCCNc1ccc(-c2ccc(Cl)cc2)nn1 20718782 SHFCNOLTUQKQIQ-UHFFFAOYSA-N 290.798 3.161 0 50 CGAA COc1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 101708877 ZLNGXDSSZSWVEP-TWJWRFFLSA-N 273.376 3.250 0 50 CGAA CC[C@@H]1[C@H](C)[C@H](C(=O)O)CC[C@@]1(O)c1ccc(OC)cc1 101364542 QOTFXNXXDUHPMM-BNGXUDDSSA-N 292.375 3.040 0 50 CGAA C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1cccs1 100511042 WSLJJOJWUAEQQY-CYBMUJFWSA-N 280.356 3.396 0 50 CGAA Cc1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(C)c1 21806843 VNXMVLWFXFMHRF-UHFFFAOYSA-N 297.280 3.308 0 50 CGAA Cc1ccccc1[C@H](CNC1CCSCC1)N(C)C 65507567 UOMOSADMYBYIGL-INIZCTEOSA-N 278.465 3.083 0 50 CGAA CC[C@H](OC1CCCCC1)C(=O)NCc1nc(C)cs1 120226261 HSBJOQOKQPEPNO-ZDUSSCGKSA-N 296.436 3.196 0 50 CGAA CC(C)[C@@H](CNC(=O)COCC1CC1)Cc1ccccc1 252485214 GPDFSTKSKJGNLY-QGZVFWFLSA-N 289.419 3.044 0 50 CGAA CC(C)N(Cc1cnn(C)c1)Cc1cn(C)c2ccccc12 65433056 VAGNTKFVAPUSND-UHFFFAOYSA-N 296.418 3.322 0 50 CGAA CCc1nnc(CN(CC)Cc2cccc(SC)c2)o1 215446614 ZEOFGRAXMWOSGL-UHFFFAOYSA-N 291.420 3.376 0 50 CGAA CS[C@@H](C)CCN(Cc1ccncc1)C1CC1 216238860 CZVCPJUZPBVKEX-LBPRGKRZSA-N 250.411 3.188 0 50 CGAA C[C@@H]1CC(C)(C)c2ccccc2N1C(=O)c1cnccn1 241447090 NRDGMUPZHOOQLX-GFCCVEGCSA-N 281.359 3.193 0 50 CGAA COCc1nsc(N2CC[C@@H](c3csc(C)c3)C2)n1 241515592 OGJWBSXMTFNNFK-SNVBAGLBSA-N 295.433 3.048 0 50 CGAA O=C(Nc1nnc(-c2ccsc2)s1)[C@@H]1C[C@H]1C1CC1 176855636 ISBPIAVHRKFFGY-VHSXEESVSA-N 291.401 3.251 0 50 CGAA CSc1ccc(CN2CCN3CCC[C@H]3[C@H]2C)cc1 43164430 PDAYATZXUZFRMY-CJNGLKHVSA-N 276.449 3.077 0 50 CGAA COCCN(C)Cc1cccc(-c2ccc(C)o2)c1 223899483 CMADJSHBYCSNCP-UHFFFAOYSA-N 259.349 3.333 0 50 CGAA COc1cc(C(=O)O)cc(-c2cccc3ncccc23)n1 223421219 CIIZDMONYRPRLW-UHFFFAOYSA-N 280.283 3.004 0 50 CGAA Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)s1)C1CC1 223967132 LHHJWENNPUHMMW-LLVKDONJSA-N 295.795 3.016 0 50 CGAA Cc1ccccc1N1CCCN(C(=O)c2ccoc2C)CC1 82162178 FZUWROOXGXHTAC-UHFFFAOYSA-N 298.386 3.249 0 50 CGAA FC(F)(F)c1cc(Br)cnc1N1CCCC1 336661142 NWSWKBOBNIJDQO-UHFFFAOYSA-N 295.102 3.463 0 50 CGAA COc1ccc(C)nc1C[C@H]1COc2c(cccc2OC)C1 95374510 GPLVPKSGPMFROI-ZDUSSCGKSA-N 299.370 3.201 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1cccc(C)n1)C2 95519413 QBSYHIBKVRCEOG-CYBMUJFWSA-N 269.344 3.192 0 50 CGAA COCCn1cncc1CN1CCC[C@@H]1c1ccccc1C 244626563 FNWMGBWXBQSTMT-GOSISDBHSA-N 299.418 3.175 0 50 CGAA CC[C@H](Cc1ccco1)NCCCNc1ccc(C)cn1 822620667 DOXXRBOBLDYQPF-OAHLLOKOSA-N 287.407 3.396 0 50 CGAA Cc1ccc(OC2CN(CC[C@@H]3CC3(F)F)C2)cc1 825725032 ZWCIOGIHICBMRE-GFCCVEGCSA-N 267.319 3.103 0 50 CGAA Nc1c(-c2ccccc2)nnn1-c1ccc(Cl)cc1 71772913 GIGPHWVANHQZBA-UHFFFAOYSA-N 270.723 3.170 0 50 CGAA COC(=O)c1cccc2c1Nc1ccccc1CC2 71772770 KYPIWWNLKNXWIY-UHFFFAOYSA-N 253.301 3.315 0 50 CGAA Cc1n[nH]cc1CN(C)Cc1nc2ccccc2n1C(C)C 952872152 HVJHEOGSULFMMP-UHFFFAOYSA-N 297.406 3.281 0 50 CGAA O=C1CCc2cc(OCc3nc(-c4ccco4)no3)ccc21 188078082 JIXIWNDMOMARCX-UHFFFAOYSA-N 296.282 3.038 0 50 CGAA C[C@H]1CCC[C@@H](C)N(C(=O)NCc2ccc(O)cc2)C1 408252468 QTXIVRQNJCVXHS-QWHCGFSZSA-N 276.380 3.112 0 50 CGAA COc1cccc2c1CC[C@@H](N[C@H](C)c1ccccn1)C2 192437641 OXEBCWBMUFCTCG-UKRRQHHQSA-N 282.387 3.298 0 50 CGAA COC[C@@H](NC(=O)c1ccoc1)c1ccc(Cl)cc1 193508827 NTYMKBRTXZZGSC-CYBMUJFWSA-N 279.723 3.051 0 50 CGAA Cc1ccc(C)c(OCCN2CCC[C@H](c3ccn[nH]3)C2)c1 193997187 QILKXUQKVZTAIZ-INIZCTEOSA-N 299.418 3.285 0 50 CGAA O=Cc1ccc(Br)c(Br)c1 2560068 UTYRZXNEFUYFCJ-UHFFFAOYSA-N 263.916 3.024 0 50 CGAA in-vitro CCn1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O 4104212 GAWHGINTRUTPFK-FMIVXFBMSA-N 292.338 3.292 0 50 CGAA OC[C@@H](NC1CCC2(CC1)CC2(F)F)c1ccc(F)cc1 1615616958 PRFVOEWJAMBHSQ-SHARSMKWSA-N 299.336 3.417 0 50 CGAA Oc1cc(F)c(-c2cccc(-n3cnnc3)c2)cc1Cl 1772705551 LURZXFIGOVUBQY-UHFFFAOYSA-N 289.697 3.432 0 50 CGAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(N)cc1 19386391 JJFFNHYTGGKGMP-UHFFFAOYSA-N 296.779 3.031 0 50 CGAA N=C(O)N1CCC[C@H]1C[C@H]1CCCc2ccccc21 328588735 NVRSDAGRKMYBFB-KGLIPLIRSA-N 258.365 3.454 0 50 CGAA CCc1ccc(CNC(=O)Nc2ccncc2C)cc1 252552814 UZYYNUBLWOGYAG-UHFFFAOYSA-N 269.348 3.274 0 50 CGAA O=C(Nc1cncc(Cl)c1)N1C[C@@H]2CCCC[C@@H]21 932127939 SJJJPRLKWFFLAP-CABZTGNLSA-N 265.744 3.141 0 50 CGAA Cc1cccc(OCC(=O)NC2CCCCCC2)c1 146569 JKIBXQXHNFFMDS-UHFFFAOYSA-N 261.365 3.213 0 50 CGAA FC(F)(F)Cn1ccnc1CN1CCC[C@H]2CCC[C@H]21 230139149 QEEQRPOJMYARDI-VXGBXAGGSA-N 287.329 3.210 0 50 CGAA c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 181973018 JZYYIYHCEUHUHB-UHFFFAOYSA-N 257.337 3.414 0 50 CGAA O=C(Nc1ccccc1)N1CCn2c1nc1ccccc12 617728 AKQNCGXBAKRRJM-UHFFFAOYSA-N 278.315 3.088 0 50 CGAA Cn1c(=O)n(C[C@@H]2CC[C@]3(C2)CC3(F)F)c2ccccc21 2325777286 SOXNRHNCJCGWHI-ABAIWWIYSA-N 292.329 3.166 0 50 CGAA Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1 87029 FHLNURIOAVMSFC-UHFFFAOYSA-N 277.755 3.214 0 50 CGAA OC[C@H]1CCCCN1Cc1ccc(Cl)cc1Cl 210140 NZONKVWNPDOGES-GFCCVEGCSA-N 274.191 3.340 0 50 CGAA CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1 282957 HTKTXEMGKNYNMH-UHFFFAOYSA-N 296.370 3.421 0 50 CGAA C[C@H](CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 303399 YUFBKHBRUAOPHB-CYBMUJFWSA-N 297.354 3.225 0 50 CGAA O=C(Nc1ccc(F)c(F)c1)c1c(F)cccc1F 346714 YKZASHMMPBAALK-UHFFFAOYSA-N 269.197 3.495 0 50 CGAA CN(C)CC(C)(C)Oc1ccc(Br)cc1 397127 MGAXRKSYXHYIMR-UHFFFAOYSA-N 272.186 3.168 0 50 CGAA O=C(NCc1ccco1)Nc1cccc(Cl)c1 413872 SFBUGIACZIJRFX-UHFFFAOYSA-N 250.685 3.255 0 50 CGAA CN1CCC(NCc2ccc(Cl)cc2Cl)CC1 757004 JPSXXXILQMECER-UHFFFAOYSA-N 273.207 3.177 0 50 CGAA CCCOC(=O)c1c(NC(C)=O)sc2c1CCCC2 2082991 WSZJJYAEKPYUBB-UHFFFAOYSA-N 281.377 3.152 0 50 CGAA COCCCNC(=O)c1ccccc1Oc1ccccc1 2829660 QWJXVHSXTLVUCN-UHFFFAOYSA-N 285.343 3.245 0 50 CGAA O=c1oc2cc(O)c(Cl)cc2c2c1CCCC2 3902502 PIZFKAWPTPSHFH-UHFFFAOYSA-N 250.681 3.031 0 50 CGAA biogenic CC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1 4828994 PQTZOZLPXPWAAL-UHFFFAOYSA-N 298.371 3.279 0 50 CGAA CCc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1 4841428 BJGKPAFPLGKODG-UHFFFAOYSA-N 282.343 3.460 0 50 CGAA CC1(C)/C(=C\Br)[C@@]2(C(=O)O)CC[C@H]1C2 100749561 RXUSDPSEVZZPPA-GFDDBTTBSA-N 259.143 3.176 0 50 CGAA biogenic Cc1ccc(F)cc1C(=O)Nc1cccc(-c2nnc[nH]2)c1 114394185 FWQNRMHQINTQJZ-UHFFFAOYSA-N 296.305 3.172 0 50 CGAA CC(C)(C)C1CCC2(CC1)NC(=O)N(C(C)(C)C)N2 9189425 SQDRQCRFBQXPGA-UHFFFAOYSA-N 267.417 3.247 0 50 CGAA CCc1nc(C)sc1CN[C@H](C)Cn1nc(C)cc1C 67724659 QUTMONNEYCJTLF-LLVKDONJSA-N 292.452 3.006 0 50 CGAA N#Cc1sc(Br)cc1Br 113112256 IPVQQXOGNXCTAA-UHFFFAOYSA-N 266.945 3.145 0 50 CGAA Cc1cc(Cl)cc(F)c1I 67794456 QZCKTTLCZDIDOP-UHFFFAOYSA-N 270.472 3.392 0 50 CGAA Oc1ccccc1-c1nc2c3cc(Cl)ccc3ncn2n1 61720463 QIDKSNGYYURLQK-UHFFFAOYSA-N 296.717 3.304 0 50 CGAA CC(C)[C@H](CC(=O)N1CC[C@@H](N)C[C@@H]1C)c1ccccc1 236644555 AFPJFODFZUXUKY-UAGQMJEPSA-N 288.435 3.155 0 50 CGAA O=C(O)CC[C@H](O)c1ccc(-c2ccc(F)cc2)cc1 71772342 BECLFIRSTVQHDJ-HNNXBMFYSA-N 274.291 3.391 0 50 CGAA Cc1ncc(CN2CC[C@H](c3cccc(Cl)c3)C2)[nH]1 215136852 BTEIRODIUARPEE-ZDUSSCGKSA-N 275.783 3.361 0 50 CGAA Cc1cc(CNC(=O)CCc2ccccc2F)cc(C)n1 222972121 DCGNZGIQUDUARV-UHFFFAOYSA-N 286.350 3.087 0 50 CGAA O=C(O)CCc1ccc(-c2ccc3nc[nH]c3c2)cc1 534665453 QLLCWXQBCZWJAX-UHFFFAOYSA-N 266.300 3.247 0 50 CGAA NCc1c(Cl)cc(OCC(F)(F)F)cc1Cl 575442097 HLIKKNOGFLQMBU-UHFFFAOYSA-N 274.069 3.393 0 50 CGAA CC(C)(C)n1cc(/C=C/c2nc3c(O)cccc3o2)nn1 585136085 PIPWEIAGJCCIIU-BQYQJAHWSA-N 284.319 3.050 0 50 CGAA O=C(OCc1ccccc1)N1CCc2cc(O)ccc2C1 165801321 UCURZBWDWQLBDZ-UHFFFAOYSA-N 283.327 3.087 0 50 CGAA Cc1cnc2cccc(OC[C@@H]3C[N@]3CC(C)C)c2c1 1875378554 GCIHFFRKZYCOGH-LIRRHRJNSA-N 270.376 3.262 0 50 CGAA O=C(c1ccc2cc[nH]c2c1)N1CC2(C[C@H]2C(F)(F)F)C1 1875308602 NVPDUKNRMTYANB-GFCCVEGCSA-N 294.276 3.192 0 50 CGAA OC[C@H](NC1CCC2(CC1)CSC2)c1ccc(F)cc1 952995257 GJUHHWHIHQBLDC-HNNXBMFYSA-N 295.423 3.125 0 50 CGAA c1ccc(CN2CCC(N[C@@H]3C[C@@H]4CCCC[C@@H]43)CC2)nc1 883319656 LEZOGHFSLPDNJD-ZYSHUDEJSA-N 299.462 3.214 0 50 CGAA CCCCNC(=O)N1CCC[C@H]1c1nc(C(C)C)co1 1775990693 DPNKENOQXVWWQM-ZDUSSCGKSA-N 279.384 3.445 0 50 CGAA Cc1cc(-c2cccc(N3CCNCC3)c2)ccc1F 1241279267 ALJBUBASBPKPKZ-UHFFFAOYSA-N 270.351 3.211 0 50 CGAA Clc1cccc(NC[C@@H]2COC3(CCCCC3)O2)n1 170616270 LYNPOACCXOZMNI-LLVKDONJSA-N 282.771 3.223 0 50 CGAA CCc1nsc(N2CCCC[C@@H]2[C@@H]2CCCC[C@H]2O)n1 585092953 VSNHWQWXBPDGKA-YNEHKIRRSA-N 295.452 3.011 0 50 CGAA O=C1[C@@H]2[C@H](C[C@@H]2c2ccccc2)CN1Cc1ccccc1 585138382 MAXSANMLXOHJCM-KZNAEPCWSA-N 277.367 3.449 0 50 CGAA COc1cccc2c1CC[C@H](N[C@H](C)c1ccccn1)C2 192437645 OXEBCWBMUFCTCG-HIFRSBDPSA-N 282.387 3.298 0 50 CGAA Cc1ccc(N2CC3(CCC3)[C@@H]2c2ccco2)nn1 663979652 KNIZOAPRIRZNSI-AWEZNQCLSA-N 255.321 3.110 0 50 CGAA Cc1cc(CO)cc(-c2ccc(C(F)(F)F)cc2CO)n1 665210957 CHOOUNISWBTPNA-UHFFFAOYSA-N 297.276 3.060 0 50 CGAA CCc1nc(C)c(CNCc2cc3cc(OC)ccc3[nH]2)[nH]1 1506429627 SKBLHDJTIKSKLE-UHFFFAOYSA-N 298.390 3.060 0 50 CGAA CC(C)Oc1ccc(CNCc2cccn3ccnc23)cc1 1615553184 UUOLBJKISDCBAZ-UHFFFAOYSA-N 295.386 3.411 0 50 CGAA Cc1cc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)on1 1772814239 PGWKDKIJROLNLK-LLVKDONJSA-N 281.315 3.159 0 50 CGAA Nc1nc2c(F)cc(-c3ccc(O)cc3)cc2s1 1772713034 ZWNQNGVZTHQILF-UHFFFAOYSA-N 260.293 3.390 0 50 CGAA CC(C)Oc1cccc(C(=O)N[C@H](C)c2ccncc2)c1 12382798 OIGWJNVBBNZEAC-CYBMUJFWSA-N 284.359 3.360 0 50 CGAA Cc1cccc(-n2nnc(C(=O)Nc3ccccc3)c2C)c1 5033427 YHPIUCXIJARINO-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA O=C(O)c1c(Br)cccc1C(F)F 218035696 DUALWBPURKOJKD-UHFFFAOYSA-N 251.026 3.085 0 50 CGAA CCN(CC1CC1)c1cc(C)nc(-c2cccnc2)n1 112558688 ZJOCCZATSHENCY-UHFFFAOYSA-N 268.364 3.083 0 50 CGAA CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)CC1 5018903 WFKLUNLIZMWKNF-UHFFFAOYSA-N 290.407 3.176 0 50 CGAA in-vitro O=C(NC1C2CC3CC(C2)CC1C3)c1cccs1 443522 WJJPCYLHCIPZRD-UHFFFAOYSA-N 261.390 3.303 0 50 CGAA C[C@H]1CC(C)(C)CC[C@H]1NCc1noc2c1COCC2 928995253 MLTOBKZDIWWJKY-WCQYABFASA-N 278.396 3.052 0 50 CGAA C=CC(=O)N1Cc2ccccc2C[C@H]1c1ccccc1 1262556316 IMVKVYMNSQHXFK-KRWDZBQOSA-N 263.340 3.499 0 50 CGAA O=C(COC1CCCCC1)Nc1cccnc1C1CC1 1119994169 APRCLPKRZYUYOX-UHFFFAOYSA-N 274.364 3.247 0 50 CGAA Cc1ccc(NC[C@H](O)COc2ccccc2)cc1C 282151 XLYTWGBFTLFVIF-INIZCTEOSA-N 271.360 3.155 0 50 CGAA CN(C/C=C/c1ccccc1)C[C@@H]1CCCCN1C 952863013 UEMHYXPOHQCXSX-YRYLYKBFSA-N 258.409 3.116 0 50 CGAA COc1c(Br)ccc(OC(F)(F)F)c1F 575689411 JMJLGFMAKBFSIT-UHFFFAOYSA-N 289.022 3.495 0 50 CGAA Cc1ccc(C)c(NC(=O)c2ccccc2C(=O)O)c1 38388 SRYUZDZUEQZHOL-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1Cl 53371 KOOIZLHXFSOYRX-NEPJUHHUSA-N 295.766 3.478 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1C 102920 CRVNXBKXSDJEQW-KBPBESRZSA-N 275.348 3.133 0 50 CGAA O=C(O)c1ccc(COc2ccccc2Br)o1 133389 NHYPCWPVYKWBDS-UHFFFAOYSA-N 297.104 3.319 0 50 CGAA CCCN(Cc1ccc(C(=O)OC)cc1)CC1CC1 212770 QSXRMOLXRCPDAA-UHFFFAOYSA-N 261.365 3.095 0 50 CGAA Cc1ccc(NC(=O)COc2cccc(C=O)c2)cc1C 308280 OPPQVOKGJRFOMB-UHFFFAOYSA-N 283.327 3.133 0 50 CGAA CCOC(=O)[C@@]1(C)CC(C)(C)c2ccccc2C1=O 402213 DLYGOEWUBGOXRC-INIZCTEOSA-N 260.333 3.120 0 50 CGAA Cc1ccc([C@H](NC(N)=O)c2ccccc2)cc1C 437045 BKCFDKGKYNQDJJ-OAHLLOKOSA-N 254.333 3.061 0 50 CGAA O=C1C[C@@H](c2ccccc2F)c2cc3c(cc2N1)OCCO3 613311 ZOCFASUEGFEYLY-NSHDSACASA-N 299.301 3.071 0 50 CGAA CC(=O)N(C)c1ccc(NC(=O)NC2CCCCC2)cc1 613377 HUQDEVDRUVKZKQ-UHFFFAOYSA-N 289.379 3.124 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 4841951 YVZQGSHTYGUHDR-STQMWFEESA-N 289.375 3.405 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C 4842510 YWUIREZIYLJWOE-ZIAGYGMSSA-N 281.355 3.432 0 50 CGAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2 4893212 VRESHOVMDCONOA-UHFFFAOYSA-N 299.370 3.114 0 50 CGAA O=C(NCCc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 4953155 JEXBGGUEXBAGEN-UHFFFAOYSA-N 299.414 3.267 0 50 CGAA Cc1cc(S(=O)(=O)NCc2ccco2)c(C)cc1Cl 6699893 QSKTWTYJJITSAF-UHFFFAOYSA-N 299.779 3.028 0 50 CGAA Cc1cccc(-c2noc(C(=O)NC3CCCCCC3)n2)c1 6742838 RFLLXJAZXNLRRJ-UHFFFAOYSA-N 299.374 3.498 0 50 CGAA Cc1cc(N[C@@H](c2nc(C)cs2)C2CC2)nc(C)n1 135309893 XHFUJXSXOSOTHQ-CYBMUJFWSA-N 274.393 3.422 0 50 CGAA Cc1nc(C(=O)Nc2ccc(C(F)(F)F)cc2)co1 22538186 DTXGEXIMPSTUNP-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA COc1ccc([C@H]2C[C@@H]2C(=O)c2ccccn2)cc1 5527100 SNKCTYVWANLSOA-KGLIPLIRSA-N 253.301 3.077 0 50 CGAA Cc1ccccc1N1CCCN(Cc2cccnc2)CC1 72149690 ZQNPWNCQAAQZTD-UHFFFAOYSA-N 281.403 3.102 0 50 CGAA c1sc(C2CC2)nc1CNC[C@@H]1CCOC2(CCC2)C1 449471676 DCWXIVDWMCDANV-GFCCVEGCSA-N 292.448 3.459 0 50 CGAA COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1 40936745 CMNAOKMSNCWOHS-LLVKDONJSA-N 262.740 3.288 0 50 CGAA CCc1ccccc1OC1CN(C(=O)c2cccc(F)c2)C1 82120130 HKQZQZTXFCQLBA-UHFFFAOYSA-N 299.345 3.292 0 50 CGAA COCCOc1ccc(-c2cccc3c(=N)cc[nH]c23)cc1 426550973 BLPCQWZFGPPWAV-UHFFFAOYSA-N 294.354 3.340 0 50 CGAA Cc1sccc1C(=O)Nc1ccc(N2CCCC2)cn1 294282293 HRTCJSJMNMJDNP-UHFFFAOYSA-N 287.388 3.304 0 50 CGAA O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@H]1CC12CC2 97301247 MUGMSQUIOIVUPH-LLVKDONJSA-N 287.256 3.261 0 50 CGAA COCC1(CNC(=O)CC(C)(C)c2ccccc2)CCC1 337155796 OGQVUKVHOWVENZ-UHFFFAOYSA-N 289.419 3.287 0 50 CGAA C[C@H](NCc1cccc(-c2ccccn2)c1)c1nccn1C 183369998 HHVBHUGVEBGBBS-AWEZNQCLSA-N 292.386 3.333 0 50 CGAA COc1ccc(NC(=O)c2cc3ccccc3nc2N)cc1 252492701 MSZAUVSJJADOBM-UHFFFAOYSA-N 293.326 3.078 0 50 CGAA CCOCC1(CNC(=O)Cc2cc(C)cc(C)c2)CCC1 534593141 NAVIUQCDAOEUQH-UHFFFAOYSA-N 289.419 3.169 0 50 CGAA COc1ncccc1NC(=O)[C@H](CC(C)C)n1cccc1 575443064 FYCBZOMICFLZTP-AWEZNQCLSA-N 287.363 3.118 0 50 CGAA CCN(C)C[C@H](C)C(=O)NCc1ccc2sccc2c1 823072394 KQJGTZZRWFUSTN-LBPRGKRZSA-N 290.432 3.105 0 50 CGAA Cc1ccccc1-n1cc(CN(C)Cc2cncs2)cn1 670468571 CAVWQRPMRDZPRN-UHFFFAOYSA-N 298.415 3.269 0 50 CGAA CC[C@H](c1nc(Cc2cccc(Cl)c2F)no1)N(C)C 952876332 NAKJEDYNQMQJEK-LLVKDONJSA-N 297.761 3.466 0 50 CGAA C[C@@H]([C@@H]1Cc2ccccc21)N(C)c1ncnc2[nH]ccc12 1875267577 RARINMDGOVSSOD-NHYWBVRUSA-N 278.359 3.123 0 50 CGAA Cc1noc(C)c1[C@H](C)CN=c1c(F)c[nH]cc1Cl 1875286949 OIQJPIKZVNYRMU-SSDOTTSWSA-N 283.734 3.116 0 50 CGAA O=C(C1CC2(CC2)C1)N1CC[C@@H](c2cccs2)C1 1875315641 BYRRQTDYAPFLMN-LLVKDONJSA-N 261.390 3.254 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N(CC)[C@H](C)C2CC2)cc1 1875370104 BRBLTZARXIVFBN-GFCCVEGCSA-N 286.375 3.072 0 50 CGAA CCCn1c(C)nc2cc(NC(=O)CSC)ccc21 952967440 HVVFOULDAISCMJ-UHFFFAOYSA-N 277.393 3.056 0 50 CGAA COC(=O)[C@@]1(C)CC(c2cc(Cl)cc(Cl)c2)=NO1 1775956411 XLPQIXISDBCMHF-GFCCVEGCSA-N 288.130 3.050 0 50 CGAA Fc1cccc(Oc2ccc(CNc3cnccn3)cn2)c1 301072407 BZFWBWHDLIIBHH-UHFFFAOYSA-N 296.305 3.415 0 50 CGAA O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccc2ccccc2c1 222090113 KQNKONMOCCQGRV-MSOLQXFVSA-N 294.398 3.196 0 50 CGAA CC(C)Oc1ccc(NC(=O)[C@H]2CCCO2)c(Cl)c1 188316856 DNXVCFSBXMTWEY-CYBMUJFWSA-N 283.755 3.245 0 50 CGAA c1cc(CO[C@@H]2CCOC2)cc(-c2ccc3nccn3c2)c1 649442008 VIFOWODFLMHZDL-QGZVFWFLSA-N 294.354 3.307 0 50 CGAA C=Cn1cc(CNCc2csc(-c3ccccc3)n2)cn1 194266303 OUXNQSZUVNJRLK-UHFFFAOYSA-N 296.399 3.397 0 50 CGAA COC[C@@H](C)C1CCN(c2ccc(C(C)C)nn2)CC1 1506404818 AKGWNXXCRDLCID-CYBMUJFWSA-N 277.412 3.099 0 50 CGAA O=C(Nc1ccccc1)Nc1cccc(N2CCCC2=O)c1 5440616 GIBLZFIAXKWQAP-UHFFFAOYSA-N 295.342 3.457 0 50 CGAA CCCCN(C)C(=O)c1coc(COc2ccccc2)n1 12705275 WKZSVPOCFYDKMB-UHFFFAOYSA-N 288.347 3.126 0 50 CGAA CC(C)(C)[C@@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 13513644 RMOGWMIKYWRTKW-KBPBESRZSA-N 293.798 3.122 0 50 CGAA in-vitro C[C@@H]1CN(Cc2cccc(O)c2)Cc2ccccc2O1 14997363 AGCZNRZIABKZTI-CYBMUJFWSA-N 269.344 3.175 0 50 CGAA O=C(Nc1ccccc1)c1ccc(F)c(F)c1F 16647897 GLBANZHIZVQRGA-UHFFFAOYSA-N 251.207 3.356 0 50 CGAA Cc1ccc(OCCCN2CCOCC2)c(C(C)(C)C)c1 19770716 UUZHDPKCKRMSBP-UHFFFAOYSA-N 291.435 3.394 0 50 CGAA Cc1cccnc1[C@H](C)n1ccnc1-c1ccncc1 1875245696 MHHKPARGKWBWIM-ZDUSSCGKSA-N 264.332 3.258 0 50 CGAA C[C@@H]1C[C@H](C(=O)N2C[C@H]3C[C@H](O)CC[C@H]3C2)CC(C)(C)C1 412836642 RJBWZRRXOVCQDJ-LYYZXLFJSA-N 293.451 3.068 0 50 CGAA CC(C)c1noc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 12359815 OQXRKRVNELPYRO-NSHDSACASA-N 295.383 3.308 0 50 CGAA in-vitro CCCCC(=O)N1CCN[C@H](c2ccc(Cl)cc2)C1 1120767799 ONBPWZJVHMKLHS-AWEZNQCLSA-N 280.799 3.003 0 50 CGAA COc1cccc([C@@H](C)NC(=O)c2ccccc2)c1 6725967 PLNYLFOQBKMZGZ-GFCCVEGCSA-N 255.317 3.186 0 50 CGAA CC(C)COCCN1CCCC[C@H]1c1nccs1 372813024 SETDUBJNGBWYQU-ZDUSSCGKSA-N 268.426 3.343 0 50 CGAA Cc1cc(C)nc(CN(C)CC[C@@H]2CC2(F)F)c1 823702953 OFHQDOPOCMPWGD-GFCCVEGCSA-N 254.324 3.176 0 50 CGAA C[C@H](CCc1ccccc1)NC(=O)c1cccs1 73809 TUVINXNITJRCRF-GFCCVEGCSA-N 259.374 3.499 0 50 CGAA O=C(O)c1cc(Cl)nc2ccc(Br)cc12 162925 FUAQFLSUGWLYNC-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA O=C(COc1cccc2ccccc12)Nc1ccncc1 259595 OGZVZHWGKLCDQS-UHFFFAOYSA-N 278.311 3.252 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2)cc1 364557 YTLBBANIJYFCPF-ZDUSSCGKSA-N 255.317 3.401 0 50 CGAA Cc1cccc(NC(=O)Nc2ccccc2C(=O)O)c1 397449 QEFMKTUEBLHXOV-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA CCCN(C(C)=O)C(=O)Nc1ccc(Cl)cc1 400477 HQMDRXPYZPNMET-UHFFFAOYSA-N 254.717 3.130 0 50 CGAA CCOC(=O)c1c(CC(C)C)csc1NC(=O)C1CC1 445727 HHERHCQYLMXPBT-UHFFFAOYSA-N 295.404 3.472 0 50 CGAA Fc1ccccc1NC(=S)NCc1cccs1 460092 PQSBAEWAFGUOPJ-UHFFFAOYSA-N 266.366 3.374 0 50 CGAA CC(=O)Nc1cc(C(F)(F)F)ccc1Br 1595340 KFCPJYRLWBGLDV-UHFFFAOYSA-N 282.059 3.426 0 50 CGAA O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1ccccc1 1802808 POJLWVWXBAHGGO-HNNXBMFYSA-N 299.326 3.129 0 50 CGAA CCN(CC)CC(=O)N(CC)[C@@H](C)CCCC(C)C 2168034 WSSVAIYTPRFILW-HNNXBMFYSA-N 270.461 3.392 0 50 CGAA O=C(NCc1ccc(F)cc1)c1cc(-c2ccco2)on1 2465621 SXQHGYZNCQSCGN-UHFFFAOYSA-N 286.262 3.004 0 50 CGAA aggregator Cc1cc(OCCCCCNCCO)cc(C)c1Cl 2901953 CPCLOFLASZPHDE-UHFFFAOYSA-N 285.815 3.088 0 50 CGAA COc1cc(NC(=O)c2ccccc2F)cc(OC)c1 3093781 GFKUKKSYVVVCIH-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA O=c1cc(Nc2cccc(O)c2)c2ccccc2o1 4536228 AKPAQMVTVRYYTE-UHFFFAOYSA-N 253.257 3.242 0 50 CGAA Cc1ccc(C)c(OCCNC(=O)c2ccccc2C)c1 4985833 NEEXMJRDLUIWCH-UHFFFAOYSA-N 283.371 3.421 0 50 CGAA Cc1nsc(NC(=O)N[C@H](C)c2ccc(Cl)cc2)n1 55282132 YCOASZOZBVBEDE-SSDOTTSWSA-N 296.783 3.383 0 50 CGAA CN(C)c1ccccc1CN1CCC[C@@H]1c1cccnc1 346996319 LQAMLNJFXQWMQA-GOSISDBHSA-N 281.403 3.485 0 50 CGAA O=C(NCc1ccccc1)c1cc(-c2ccccc2)on1 2793131 ZOOJIVAOWUMWBS-UHFFFAOYSA-N 278.311 3.272 0 50 CGAA COc1ccccc1Cn1ncc2[nH]c(-c3ccco3)nc21 20774244 ACEOQESNEODCJK-UHFFFAOYSA-N 294.314 3.076 0 50 CGAA CN(C)Cc1ccc([C@@H]2CCCCN2Cc2ncc[nH]2)cc1 65385492 BAPSQPFFIJZIKY-KRWDZBQOSA-N 298.434 3.199 0 50 CGAA CC(C)C1=NO[C@H](c2nc(Cc3ccccc3)no2)C1 20537585 YLEJHUMDBUZQCU-ZDUSSCGKSA-N 271.320 3.134 0 50 CGAA O=C(Cn1ccc2ccc(F)cc21)Nc1ccc(O)cc1 20726034 XLIMGPZNOVLZIR-UHFFFAOYSA-N 284.290 3.125 0 50 CGAA O=C(O)c1csc(NCc2ccccc2Cl)n1 36047722 BAYKHTSRZKOZRZ-UHFFFAOYSA-N 268.725 3.107 0 50 CGAA CO[C@@H]1CCN(Cc2ccccc2OCc2ccccc2)C1 216443260 KNLNYZZNCGFBGK-GOSISDBHSA-N 297.398 3.486 0 50 CGAA CNc1nccnc1-c1cc(F)cc(OC(C)C)c1 215288379 PFOREWANBKUUKU-UHFFFAOYSA-N 261.300 3.112 0 50 CGAA Cc1nc2cc(-n3ccnc3-c3ccncc3)ccc2[nH]1 71721489 VATCTTSVZIRXGU-UHFFFAOYSA-N 275.315 3.119 0 50 CGAA C[C@@H](c1ccc(-c2cc(N)ncn2)cc1)N1CCCCC1 97529001 SDVQHLPRECPYAQ-ZDUSSCGKSA-N 282.391 3.273 0 50 CGAA COC[C@@H]1CCCCN1Cc1ccc(OC(F)F)cc1 97514276 PXOGUCSQBTZAAW-ZDUSSCGKSA-N 285.334 3.289 0 50 CGAA Cc1cc(NC(=O)N2CC[C@@H](c3ccccc3C)C2)no1 299686156 XYCXGEPZTCWLCB-CYBMUJFWSA-N 285.347 3.313 0 50 CGAA Cc1ccc2c(c1)CN(Cc1cccnc1)C[C@H](C)O2 299772137 YRSYBQZTILLVIY-AWEZNQCLSA-N 268.360 3.173 0 50 CGAA O=C(C[C@H]1CCCOC1)NCc1ccc2sccc2c1 670465634 AUUWAZYKCURBAM-CYBMUJFWSA-N 289.400 3.334 0 50 CGAA C=CC(=O)N(Cc1ccc2c(c1)COCC2)[C@H]1CC[C@H](C)C1 1875382960 ZDZIIQDAFHXQQB-KSSFIOAISA-N 299.414 3.463 0 50 CGAA CC(=O)N1CCCC[C@@]1(c1ccccc1)C(F)(F)F 1775998269 UKFBTCJMLZTIOR-CYBMUJFWSA-N 271.282 3.477 0 50 CGAA Cc1cc(NC(=O)C23CCC(CC2)CC3)sn1 1340752008 DFZVYSLQKKONHL-UHFFFAOYSA-N 250.367 3.360 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(N2CCCC2)nc1F 39961325 XVIDVJUZWMFDGP-UHFFFAOYSA-N 281.331 3.168 0 50 CGAA in-vitro Cc1cc(-c2csc(Cc3csc(C)n3)n2)on1 185923682 REUBKAKYTDUUOR-UHFFFAOYSA-N 277.374 3.462 0 50 CGAA Cc1cc(NC(=O)[C@@H](C)c2ccsc2)ccc1C(=O)O 170045514 IUMDIYPXHJZCHE-JTQLQIEISA-N 289.356 3.497 0 50 CGAA O=C(CNC(=O)c1cccc2ccccc12)c1ccccc1 170638329 LIGDHAUKNWNLDG-UHFFFAOYSA-N 289.334 3.453 0 50 CGAA FC(F)(F)c1ccc2nnc(C(F)(F)Cl)n2c1 642882417 XXVJEROMFWNTNE-UHFFFAOYSA-N 271.576 3.036 0 50 CGAA COc1ccc([C@@H]2C[C@H](C)N(C(=O)N(C)C(C)C)C2)cc1 190758956 PHAMWTLHQGJNRV-DZGCQCFKSA-N 290.407 3.333 0 50 CGAA Cc1ccc2c(c1)nc(CN[C@H](C)c1ccccn1)n2C 191178666 JJLYENPVKJYJHB-CYBMUJFWSA-N 280.375 3.128 0 50 CGAA Oc1cccc2c1CCC[C@H]2NCc1ccc2cn[nH]c2c1 191665891 ZOGMNDZYGIVBOC-MRXNPFEDSA-N 293.370 3.436 0 50 CGAA Cc1cccc2c(N3CCO[C@H](C(F)F)C3)ccnc12 193586480 MDECQLCQPIAGRG-ZDUSSCGKSA-N 278.302 3.014 0 50 CGAA C[C@H]1CSC[C@@H]1NCc1nsc2ccccc12 660540078 ZTNFRFLVHLRSTR-CABZTGNLSA-N 264.419 3.137 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2ccoc2C)C[C@H](C2CC2)O1 1529194591 ANJVEMNANOANQW-GDBMZVCRSA-N 291.391 3.398 0 50 CGAA Oc1ccccc1-c1cc(C(F)(F)C(F)F)on1 236279 XAODZKHIYZQDGJ-UHFFFAOYSA-N 261.174 3.404 0 50 CGAA Fc1ccc(CN2CCC[C@@]3(CCc4c[nH]nc43)C2)cc1 1800411750 NFZSAWMEBZPZGL-QGZVFWFLSA-N 285.366 3.029 0 50 CGAA CCC[C@H](Nc1nnc(CN(C)C)o1)c1ccccc1 1772712188 JEDGVJGBKAECKE-ZDUSSCGKSA-N 274.368 3.085 0 50 CGAA CSCc1nnc2sc(-c3ccc(Cl)cc3)nn12 1772491375 IBEDZULNQPSKTM-UHFFFAOYSA-N 296.808 3.369 0 50 CGAA Cc1cc(N2CCOCC2)c2ccc(C(F)(F)F)cc2n1 5553864 WUYFYMMHEIVRKB-UHFFFAOYSA-N 296.292 3.399 0 50 CGAA CC1=C[C@@H]2[C@H](C[C@H]1COC(=O)CN1CCCCC1)C2(C)C 5563917 FMQARPSTZNNDJH-XHSDSOJGSA-N 291.435 3.254 0 50 CGAA Brc1cccc(CNC2CCCC2)c1 5996154 JMTIYRODMSTRMY-UHFFFAOYSA-N 254.171 3.481 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3 12380563 SGMAPVJMDZMDCD-UCRBLCQZSA-N 299.414 3.395 0 50 CGAA O=C(/N=c1\[nH]c(-c2ccccc2)cs1)c1ccccc1 18022084 NIRMZOKDACPPER-UHFFFAOYSA-N 280.352 3.484 0 50 CGAA in-vivo C[C@@H]1CN(C/C(Cl)=C/c2ccccc2)C[C@@H](C)O1 19634592 SNDSBYQCFVMZDE-VPHXBNOSSA-N 265.784 3.376 0 50 CGAA Cc1cc(C(N)=O)c(-c2cnc3cc(F)ccc3c2)nc1C 1875251337 ZHWKVWWQCAAFKT-UHFFFAOYSA-N 295.317 3.152 0 50 CGAA Fc1ccc(C2(c3ccccc3)CCNCC2)cc1 2513130 RPDCIEKHZNXRPG-UHFFFAOYSA-N 255.336 3.495 0 50 CGAA in-vitro CN(Cc1cnc2ccccn12)[C@@H]1CCC(C)(C)C1 355576384 BTXYSHRXLODBKE-CYBMUJFWSA-N 257.381 3.345 0 50 CGAA CC[C@H](NC(=O)c1cc2c(C)cccc2o1)c1ncc[nH]1 935428434 PVSBMCJRBCIWOJ-LBPRGKRZSA-N 283.331 3.345 0 50 CGAA CCNCC1CCN([C@@H](C)c2ccc(F)cc2)CC1 131481962 XDZRXQSAHQEOGV-ZDUSSCGKSA-N 264.388 3.208 0 50 CGAA O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccco1 185668 ITPFLUIJOKLUPH-UHFFFAOYSA-N 296.282 3.377 0 50 CGAA O=C(Nc1nccs1)c1ccccc1Br 101490 YCZBQJREEOWUPS-UHFFFAOYSA-N 283.150 3.158 0 50 CGAA COc1cc(OC)cc(C(=O)N2[C@H](C)CCC[C@H]2C)c1 187438 VOZOBWMNFQCMFX-VXGBXAGGSA-N 277.364 3.107 0 50 CGAA O=C1OC[C@H](Cn2c3ccccc3c3ccccc32)O1 208910 ILFYSXYEVDCBJS-NSHDSACASA-N 267.284 3.330 0 50 CGAA C[C@@H]1CC[C@H](NC2CCN(Cc3ccccc3)CC2)C1 216092 MNOLTTIITCPZRI-QAPCUYQASA-N 272.436 3.429 0 50 CGAA CCn1c([C@H](O)c2ccc(N(C)C)cc2)nc2ccccc21 239172 BEBOPACIQRFVKX-QGZVFWFLSA-N 295.386 3.204 0 50 CGAA O=C(Nc1ccc(F)cc1)Nc1ccc2nccnc2c1 303126 BZCZZEUCFXTEJD-UHFFFAOYSA-N 282.278 3.413 0 50 CGAA COc1ccc(C(=O)Nc2nc(C)c(C)s2)c(OC)c1 483642 IXUKSJCLEQSSES-UHFFFAOYSA-N 292.360 3.029 0 50 CGAA COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1 2526466 ICMIJSRDISNKOC-UHFFFAOYSA-N 251.285 3.408 0 50 CGAA in-vitro CCC(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC 2708184 CZLQJAQMBIAUFI-UHFFFAOYSA-N 268.316 3.168 0 50 CGAA CC[C@H](C)NCCOc1ccc(Br)cc1 2822495 QOQZDQLSJNCRDV-JTQLQIEISA-N 272.186 3.216 0 50 CGAA Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12 3558483 VKPINHOPIAUEAS-UHFFFAOYSA-N 271.316 3.230 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)O)cc1 3863451 IZOVBLGXOXEQBZ-STQMWFEESA-N 293.750 3.167 0 50 CGAA Cc1cccc(C)c1NC(=O)c1ncn(-c2ccccc2)n1 4857015 GXQYLHXEICMIOB-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc(C(N)=O)cc2)cc1C 6726876 MSTFUFBNUZINCF-UHFFFAOYSA-N 283.331 3.046 0 50 CGAA Clc1cccc(Cl)c1CNCC1CCNCC1 10434637 IMUMTDAWWFSNNY-UHFFFAOYSA-N 273.207 3.083 0 50 CGAA CCC(=O)Nc1ccc(N[C@@H]2C[C@H](OC)C23CCC3)cc1 308361919 HFXOTPYWXLNCCR-CABCVRRESA-N 288.391 3.405 0 50 CGAA COc1ccc(NC(=O)c2cc(F)cc(F)c2)c(OC)c1 9515270 UVNLSUVLLNYWHC-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA CC(C)c1nc(CN(C)[C@H]2CCOC(C)(C)C2)co1 102536510 DDFBIIWSFGBHMP-ZDUSSCGKSA-N 266.385 3.187 0 50 CGAA COc1ccccc1-c1noc([C@H](C)n2nc(C)cc2C)n1 20236138 ZAEKUUOXUKKSOJ-LBPRGKRZSA-N 298.346 3.168 0 50 CGAA CCCc1cnc(C)nc1N[C@H](c1nccn1C)C1CC1 65375286 DHDURZDQDAASAG-AWEZNQCLSA-N 285.395 3.034 0 50 CGAA COC(=O)c1ccc2nc(C(F)(F)F)ccc2c1 114050576 RMVKZDIEWMLCJE-UHFFFAOYSA-N 255.195 3.040 0 50 CGAA CC(C)CN1CCC[C@@H]1c1ccc(C(=O)N(C)C)s1 23339552 QRQWKHWLQJVJQX-GFCCVEGCSA-N 280.437 3.243 0 50 CGAA CCc1oc2ccccc2c1-c1nccn1CCN(C)C 67713809 AJLUYXLRFCGKOD-UHFFFAOYSA-N 283.375 3.420 0 50 CGAA Cc1nccn1-c1ccc(-c2ccccc2OC(C)C)nn1 65375671 TWTRMJGRSQWABO-UHFFFAOYSA-N 294.358 3.425 0 50 CGAA CCSc1ccccc1NC(=O)[C@@H](CC)OC 67866587 ATGNQRQHJILILR-LLVKDONJSA-N 253.367 3.162 0 50 CGAA O=C(C[C@H]1NN=C(c2ccccc2)S1)c1ccccc1 22033984 ZXBXQXIFPAOZTC-HNNXBMFYSA-N 282.368 3.284 0 50 CGAA Cc1ccc([C@H]2SCC(=O)Nc3[nH]nc(C)c32)cc1C 67613226 VZUYWHQEZAIVOO-CQSZACIVSA-N 287.388 3.110 0 50 CGAA O=C1c2ccccc2[C@H]2SC[C@H](O)c3ccccc3CN12 4109886 AFHOTOVPJJKGHY-DOTOQJQBSA-N 297.379 3.121 0 50 CGAA CC1(C)[C@H](C(=O)Nc2cccc(F)c2)CC[C@]1(C)C(=O)O 4717957 AOXBTQRAYTUQPX-BLLLJJGKSA-N 293.338 3.291 0 50 CGAA CCOC(=O)[C@H](C)SC(=S)c1ccccc1 33945704 NXWVPIWRMPQYEX-VIFPVBQESA-N 254.376 3.047 0 50 CGAA C[C@](O)(c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 71772218 AXIYGCZBYDVXRT-MOPGFXCFSA-N 281.399 3.416 0 50 CGAA Cc1cc(C2CCC2)nc(NCCc2scnc2C)n1 71662383 NBAXRDVZCYVQMO-UHFFFAOYSA-N 288.420 3.472 0 50 CGAA Cc1nc(CCCNC(=O)c2ccoc2C)sc1C 219393428 VSYNRLKKDSCDHU-UHFFFAOYSA-N 278.377 3.024 0 50 CGAA CC1(C)COC(c2cccc(Br)c2)=N1 39317228 XVNJBDKWBSRNOE-UHFFFAOYSA-N 254.127 3.005 0 50 CGAA FC(F)(F)c1nc(NC2CCCCC2)c2nc[nH]c2n1 240333519 FDWXFLBYFDRMQL-UHFFFAOYSA-N 285.273 3.116 0 50 CGAA Cn1ccnc1-c1ccc(-c2ccc(F)cc2Cl)nn1 215123461 YLMUPXGOYPGLEM-UHFFFAOYSA-N 288.713 3.337 0 50 CGAA C[C@]1(Cn2ccnc2-c2ccc(-c3cc[nH]n3)o2)CCCO1 82107265 KGUBNOQGGLYANB-MRXNPFEDSA-N 298.346 3.102 0 50 CGAA C[C@H]1CCN(CCCCC(=O)O)[C@@H]1c1cccc(F)c1 181571511 ZTRXFXUHUCONOV-LRDDRELGSA-N 279.355 3.464 0 50 CGAA CCCC[C@H](NC)c1nc(C2CCOCC2)nn1CCC 97711621 UDWCBFBNFRBPTQ-AWEZNQCLSA-N 294.443 3.033 0 50 CGAA CCO[C@@H](CC)CNC(=O)Nc1ccc(C)cc1F 96150373 XLXBPHHHYMHWCH-NSHDSACASA-N 268.332 3.071 0 50 CGAA CCn1ncc(C)c1NC(=O)c1csc2c1CCCC2 618443457 IMGHVFKQRMPQCL-UHFFFAOYSA-N 289.404 3.404 0 50 CGAA CCCc1cc(NCCCn2cc(Cl)cn2)nc(C)n1 823009643 MJBBMWKBITUKGX-UHFFFAOYSA-N 293.802 3.090 0 50 CGAA CC(C)(C)OC(=O)NC[C@@H](C(=O)O)c1ccccc1Cl 685945542 ROJRSGGMPTYNBZ-SNVBAGLBSA-N 299.754 3.033 0 50 CGAA Nc1nc(CNCc2[nH]c3ccccc3c2Cl)cs1 952980818 MINFBAITBSRMIY-UHFFFAOYSA-N 292.795 3.150 0 50 CGAA CC(=O)N(C)CCc1ncc(Cc2ccc(C)cc2)s1 585137983 GCVCSGGEELUYII-UHFFFAOYSA-N 288.416 3.063 0 50 CGAA FC(F)Oc1ccnc(Cl)c1Br 307096728 IGPNMARLFKSZIS-UHFFFAOYSA-N 258.449 3.099 0 50 CGAA Cc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(C)o1 13328860 JHYHWJBNVCXEFD-JTQLQIEISA-N 287.315 3.116 0 50 CGAA O=C(Cc1ccc(Cl)cc1Cl)Nc1nncs1 16580493 MVVZHTFNMOUCCW-UHFFFAOYSA-N 288.159 3.026 0 50 CGAA CCc1noc(C)c1C(=O)Nc1cc(C(C)(C)C)on1 16603857 MYUHCGXACZWYNT-UHFFFAOYSA-N 277.324 3.083 0 50 CGAA COc1cc(-c2nccn2C2(C3CC3)CC2)cc2c1OCO2 1857675378 VRQNIQITEHGLHB-UHFFFAOYSA-N 298.342 3.187 0 50 CGAA Fc1ccccc1[C@H]1CN(c2nc3ccccc3[nH]2)CCO1 301900824 ZMDDLTJUCBXTMN-MRXNPFEDSA-N 297.333 3.280 0 50 CGAA CCn1cc([C@H](C)NC(=O)c2cc3c(C)cccc3o2)cn1 821885082 FVUOENWVOLBTNN-LBPRGKRZSA-N 297.358 3.449 0 50 CGAA Cc1c(N[C@@H](C)c2cn(C)cn2)cnn1C1CCCC1 926292050 FPAZUBHTMUPXHA-NSHDSACASA-N 273.384 3.213 0 50 CGAA Cc1cccc(C)c1OCC(=O)NC1CCCCC1 362547 NRTUQDPVYUPEGC-UHFFFAOYSA-N 261.365 3.131 0 50 CGAA Cc1ccc(NC(=O)NC2Cc3ccccc3C2)cc1 8215495 DLFBPHIRESKZCP-UHFFFAOYSA-N 266.344 3.284 0 50 CGAA COc1ccnc(CNc2nc(C)nc3ccsc23)c1 91645325 YCDDUQSMKPZNCZ-UHFFFAOYSA-N 286.360 3.015 0 50 CGAA Cc1cnnc(-c2cnc3ccc(F)cc3c2)c1C 2100483177 WWCGCBNGXNTWKQ-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA OCCN[C@@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325725140 LTLQKOXGSLYJMN-ZWNOBZJWSA-N 274.191 3.211 0 50 CGAA O=C(CCc1cncs1)OCc1ccc2[nH]ccc2c1 2325854977 BSFBLYOSPCZTSW-UHFFFAOYSA-N 286.356 3.300 0 50 CGAA Cc1ccc(C)c(C(=O)c2ccccc2C(=O)O)c1 282267 ZQICWAIMLICSMQ-UHFFFAOYSA-N 254.285 3.233 0 50 CGAA O=c1c2ccccc2nc(-c2ccccc2)n1-n1cccc1 462437 VZJZCULDLBWUJA-UHFFFAOYSA-N 287.322 3.176 0 50 CGAA Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2)cc1 462554 YXICDVMLHGOSIV-UHFFFAOYSA-N 283.327 3.099 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 475999 BBPABISPFIZBPA-AWEZNQCLSA-N 299.326 3.211 0 50 CGAA COc1c(C)cc(Nc2ccc(C(=O)O)c(O)c2)cc1C 2356143964 DSQFWWHNHMEBQR-UHFFFAOYSA-N 287.315 3.459 0 50 CGAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2c1ncc(Cl)cc1Cl 2356149841 WSBUVRHDLJZILA-URLYPYJESA-N 287.190 3.271 0 50 CGAA COc1cccc(-c2nc3ncc(Cl)cc3[nH]2)c1OC 3185511 LXSHHIJXRKDOMP-UHFFFAOYSA-N 289.722 3.296 0 50 CGAA CNC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 4870015 FTXLBJMMGONRHD-UHFFFAOYSA-N 283.371 3.137 0 50 CGAA c1ccc(Nc2ccc(N3CCCCC3)nn2)cc1 6703974 VBAMEUYBBPGPTB-UHFFFAOYSA-N 254.337 3.211 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2cccs2)cc1 6726074 ZUWLSQRMXAFYOZ-NSHDSACASA-N 275.373 3.177 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2cccc(C)c2)cc1 6727148 MXBRXGJIEFEDRL-AWEZNQCLSA-N 283.371 3.424 0 50 CGAA CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1 6747293 LBJVYQXBVBZUGU-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA CCC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1 9230814 JOICHLGQNSCFLX-UHFFFAOYSA-N 289.379 3.489 0 50 CGAA CCCC(=O)NC[C@@H]1CCCN(Cc2cc(C)c(C)o2)C1 67774093 MNAGZCAHGVOKDR-HNNXBMFYSA-N 292.423 3.025 0 50 CGAA COc1ccc(OC[C@H]2C[C@H]3CC[C@H]2C3)c(C=O)c1 250368254 BDVVYNLCXPHIPT-SGMGOOAPSA-N 260.333 3.323 0 50 CGAA Cc1ccc(CN(Cc2[nH]cnc2C)C2CC2)s1 65375795 VYYSSMDDAGNJTC-UHFFFAOYSA-N 261.394 3.253 0 50 CGAA FC(F)Oc1ccc([C@@H]2CN(CC3CC3)CCO2)cc1 253420928 MOVJSWMDHVFQAE-AWEZNQCLSA-N 283.318 3.071 0 50 CGAA c1ccc(-c2ccc(-c3nc(C4CC4)n[nH]3)[nH]2)cc1 67771747 PPMNPTIYNAHJEG-UHFFFAOYSA-N 250.305 3.344 0 50 CGAA CCc1nc(CN2CCCCC[C@@H]2c2ccco2)no1 121228463 LYADJTWFCYQIFR-GFCCVEGCSA-N 275.352 3.342 0 50 CGAA CC(C)(C)OC(=O)n1ccc2c(Cl)ccnc21 79031589 NILMPLDZXMKZKH-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA Cc1csc(CNC(=O)N[C@@H](C)c2cncc(F)c2)c1 454804180 FFBRNABIZAPNKK-JTQLQIEISA-N 293.367 3.151 0 50 CGAA C[C@H](NC(=O)Nc1cccc2c1OC(C)(C)C2)C1CC1 241693852 QIGCUIIAHVWJCO-JTQLQIEISA-N 274.364 3.320 0 50 CGAA Cc1cc(N[C@@H](C)c2ccsc2)n2nccc2n1 72408823 QCDZTAZQEMHWSX-JTQLQIEISA-N 258.350 3.272 0 50 CGAA COCC1(C(=O)NCCCc2ccc(Cl)cc2)CCC1 97402366 XQYOPOGCIRTKOC-UHFFFAOYSA-N 295.810 3.206 0 50 CGAA Cc1ccccc1Cn1c[n+](Cc2cccc(Cl)c2)cn1 252510031 ZALKGWPOCJKEHX-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA CC(C)(C(=O)O)[C@H](NCc1ccco1)c1ccccc1 952876099 UEGVLFGNJOQQEA-CQSZACIVSA-N 273.332 3.221 0 50 CGAA Cc1nc(NC2C[C@H](C)O[C@@H](C)C2)cc(-c2ccccn2)n1 1875255350 GPBARILYWBUBHY-RYUDHWBXSA-N 298.390 3.215 0 50 CGAA C=CC(=O)N(C[C@H]1CCCO1)C1CCC(CC)CC1 1875379031 KLRPGOHGPZVHLO-YMAMQOFZSA-N 265.397 3.149 0 50 CGAA COc1cccc([C@H](C(=O)O)N2CCCCCCC2)c1 872157865 SRMLECWQVBDIII-OAHLLOKOSA-N 277.364 3.087 0 50 CGAA COCCOc1ccc(Cl)c(Br)c1 74937855 WILWZTKEUIOWRA-UHFFFAOYSA-N 265.534 3.128 0 50 CGAA in-vitro Cc1cc(-c2noc(-c3noc4c3CCCC4)n2)c(C)o1 277948762 LOZYDCPLALOFTL-UHFFFAOYSA-N 285.303 3.480 0 50 CGAA Cc1ccc(CCNC(=O)c2ccc(C)c(N)c2)c(C)c1 170677467 OVIYYKLNWHZZNX-UHFFFAOYSA-N 282.387 3.167 0 50 CGAA c1csc(-c2noc(CN[C@@H]3CCC[C@@H]4C[C@H]43)n2)c1 646094095 RJOQBVRWHDJJJV-GMTAPVOTSA-N 275.377 3.076 0 50 CGAA Cc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O 102653 LSSKZOFFVGLOOQ-RVDMUPIBSA-N 263.296 3.340 0 50 CGAA O=C1OC(c2ccccc2)=N/C1=C/c1cccc(F)c1 139375 LEYZNNGXVVKDGN-GXDHUFHOSA-N 267.259 3.170 0 50 CGAA CC(C)c1ccccc1OCCN1C[C@H](C)O[C@@H](C)C1 20167375 JFGRJDPIJWAEGO-GJZGRUSLSA-N 277.408 3.298 0 50 CGAA Cc1nc2cc(-c3ccc(F)cc3)nn2c(O)c1Cl 5730158 KHEGKDJSANXQII-UHFFFAOYSA-N 277.686 3.203 0 50 CGAA CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccon1 16604812 IZHOTZXQBNYUEI-LBPRGKRZSA-N 294.738 3.433 0 50 CGAA Cc1ccccc1CN1CCN(Cc2ccccc2F)CC1 19361460 UTHIBHIJHTYMFE-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA COC(=O)c1cccc(-c2ccc(C(C)=O)cc2)c1 16945804 GQBSFVABZCBDNG-UHFFFAOYSA-N 254.285 3.343 0 50 CGAA in-vitro CC(C)(C)c1noc([C@@H](c2ccccc2)n2cccn2)n1 585133719 RXGHVMLGYTUPEM-CYBMUJFWSA-N 282.347 3.201 0 50 CGAA COCC1CCN(C[C@H](O)c2cccc3ccccc23)CC1 387465417 SLUOGJGXWAGBID-IBGZPJMESA-N 299.414 3.232 0 50 CGAA Cc1ccc2n[nH]cc2c1-c1ccc2c(n1)CCCN2 904910169 QIDHZIFAHWBCAX-UHFFFAOYSA-N 264.332 3.291 0 50 CGAA CC(C)CCOc1ccc([C@@H](C)NCCC(=O)O)cc1 833484048 KFQWPNKNCCUEKD-CYBMUJFWSA-N 279.380 3.237 0 50 CGAA CC(C)c1cc(C(=O)N2CCO[C@@H](C(C)(C)C)CC2)no1 1262826005 AKMZFWROCQENEY-CQSZACIVSA-N 294.395 3.075 0 50 CGAA Cc1nc(-c2cccc(Oc3ncc(Cl)cn3)c2)no1 2325741832 UDRPZSUDXKFKIM-UHFFFAOYSA-N 288.694 3.281 0 50 CGAA Cc1ncccc1C(=O)N1c2ccccc2CC[C@@H]1C 151288836 SPJSJUOOTIDKFP-LBPRGKRZSA-N 266.344 3.372 0 50 CGAA CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2 182846 QYYBHXYKSVYXII-UHFFFAOYSA-N 294.354 3.428 0 50 CGAA biogenic CC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1 233895 QBTHFKPSCQLJKV-UHFFFAOYSA-N 265.316 3.292 0 50 CGAA CCn1c([C@H](O)c2ccc(C)cc2)nc2ccccc21 233934 QJVOGBUHWOKTKA-MRXNPFEDSA-N 266.344 3.446 0 50 CGAA CC1(C)Nc2ccccc2N(Cc2ccccc2)C1=O 237986 CCIPOYODTKGSCT-UHFFFAOYSA-N 266.344 3.424 0 50 CGAA CCc1ccc(OCC(=O)Nc2ncc(C)s2)cc1 312757 WKCMEDOBBYHYBI-UHFFFAOYSA-N 276.361 3.031 0 50 CGAA O=C1O[C@H](c2ccccc2)C[C@H]1C(=O)c1ccccc1 393503 GEILAGHXJZORHE-GJZGRUSLSA-N 266.296 3.174 0 50 CGAA COc1ccc(NCCC(=O)c2ccccc2)cc1 402123 YWCJCWNTKMVVTF-UHFFFAOYSA-N 255.317 3.380 0 50 CGAA COc1ccc(C(=O)Cc2ccccc2)c(OC)c1 458588 FZQWTUPLZQFOCN-UHFFFAOYSA-N 256.301 3.129 0 50 CGAA Cc1ccccc1CN(c1ccccc1C)S(C)(=O)=O 582783 NSHGZMMILCFQHA-UHFFFAOYSA-N 289.400 3.270 0 50 CGAA CCCOC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](C)C2 2922154 JYNOWELUOXJUOB-SECBINFHSA-N 295.404 3.398 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1cccc(F)c1 3356572 RJVGHYAPJMLJKD-LLVKDONJSA-N 273.307 3.325 0 50 CGAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccco1 4750371 STTFOZXEHCOFLF-CQSZACIVSA-N 293.750 3.407 0 50 CGAA Cc1ccccc1N1CCN(C(=O)c2ccccc2F)CC1 7793101 TWYYVVSEDDXAEC-UHFFFAOYSA-N 298.361 3.097 0 50 CGAA Cc1cccc(-c2cc3nc4c(c(O)n3n2)CCCC4)c1 100543913 BDFBRBIEPZKYNO-UHFFFAOYSA-N 279.343 3.289 0 50 CGAA CCOc1ccc(CN(Cc2cc(C)nn2C)C2CC2)cc1 55072333 IRXHJWIRGVCAFI-UHFFFAOYSA-N 299.418 3.292 0 50 CGAA CN(Cc1csc(-c2ccoc2)n1)[C@@H]1CCSC1 119886062 MVRCVVBPRZRQHF-GFCCVEGCSA-N 280.418 3.340 0 50 CGAA Cc1ccc(CN2CCC(Oc3ccncc3C)CC2)nc1 352356487 HWMBEMPOUFDAEL-UHFFFAOYSA-N 297.402 3.137 0 50 CGAA CCCO[C@H]1CCCN(C(=O)c2nc(C(C)C)cs2)C1 1506413681 SVPVTPMXNBDVCW-LBPRGKRZSA-N 296.436 3.298 0 50 CGAA CC[C@@H](C)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F 2975542 GUVIXJSPKJKQKZ-ZCFIWIBFSA-N 294.239 3.358 0 50 CGAA biogenic CC(C)c1nnc2sc(CCCc3ccccc3)nn12 71748868 IDTRNVKEYYZSKJ-UHFFFAOYSA-N 286.404 3.485 0 50 CGAA Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccc[nH]3)C2)cc1 77471662 LWGRYPVUWFYAAU-HNNXBMFYSA-N 298.386 3.254 0 50 CGAA CC1(C)S[C@H](c2cccc3ccccc23)N[C@@H]1C(=O)O 5482340 GNBPQXOKHCBSOQ-ZIAGYGMSSA-N 287.384 3.407 0 50 CGAA COc1ccc(CN2CC(Oc3ccccc3F)C2)cc1 215722898 HFILDVRCGJNPTI-UHFFFAOYSA-N 287.334 3.098 0 50 CGAA CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N1CCCC1=O 154944474 ZVCJBGXBFXGBBU-HNNXBMFYSA-N 288.391 3.150 0 50 CGAA CCCc1ccc(C(=O)N2CCC[C@@H](N(C)C)CC2)cc1 72153644 MWEGLVSBERTJOX-QGZVFWFLSA-N 288.435 3.195 0 50 CGAA CCCO[C@H](C)C(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 220680796 YFCRAHBLZAQNBL-LLVKDONJSA-N 292.354 3.081 0 50 CGAA CC[C@@H](NC(C)=O)c1cc(Cl)ccc1C1CCNCC1 223523575 JXGFCLXTMNPUNT-MRXNPFEDSA-N 294.826 3.394 0 50 CGAA COc1cccc(F)c1C(=O)N[C@@H](C)c1ccc(C)nc1 223713438 XXZZUALLJATTFM-NSHDSACASA-N 288.322 3.029 0 50 CGAA COc1ccc(-c2ccc([C@@H](C)N(C)C)cc2)cc1C(N)=O 96163348 UQMFSVLLLCBPBR-GFCCVEGCSA-N 298.386 3.084 0 50 CGAA C[C@]12CCOC[C@@H]1[C@H]2C(=O)Nc1cccc2ccccc12 253591708 SYTLBLADPXANHR-HFTRVMKXSA-N 281.355 3.451 0 50 CGAA Cc1ccc(CC2(NC(=O)C[C@@H]3CC3(F)F)CC2)cc1 534669856 KIPLZSRMMQGWIX-CYBMUJFWSA-N 279.330 3.232 0 50 CGAA O=C1C[C@@H](n2ccnc2-c2ccco2)CN1c1ccccc1 1940197170 WRFVDUJWYNCTKZ-CQSZACIVSA-N 293.326 3.121 0 50 CGAA Cc1n[nH]cc1C1CCN(c2nccc3ccncc23)CC1 1875275803 TVULSGKAKYXVBL-UHFFFAOYSA-N 293.374 3.045 0 50 CGAA C=CC(=O)NC(C)(C)c1ccc(C(F)(F)F)cc1 1356520382 KFRYZAAQASBECV-UHFFFAOYSA-N 257.255 3.243 0 50 CGAA CC(C)(C)c1ccc(OCCCN2CCOCC2)cc1 19607548 GRXKJVBXBYVOBY-UHFFFAOYSA-N 277.408 3.085 0 50 CGAA O[C@@H]1CCCC[C@H]1[C@@H]1CCCN1c1ccnc2ccncc12 281981986 VBNQLERRWZRELN-QANKJYHBSA-N 297.402 3.150 0 50 CGAA C[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccccc1 12383829 WLHLUYRIMWBMIB-QWHCGFSZSA-N 287.334 3.470 0 50 CGAA CC[C@H](NC(=O)[C@@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 13330725 WJZKOCZHKJTMRM-OJYUVLBFSA-N 291.435 3.277 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2F)cc1C 13972032 GOFQWSIDMLJKJD-UHFFFAOYSA-N 273.307 3.324 0 50 CGAA COc1cccc(CC(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1 1857683901 QMXYWBCFAUUCHC-UXLLHSPISA-N 287.403 3.180 0 50 CGAA C1=C[C@H](n2ccnc2-c2cccc3ccnn23)CCC1 1857731114 LEPZIZRNJAPWSK-ZDUSSCGKSA-N 264.332 3.479 0 50 CGAA Oc1cc(-c2nc(C3CCC3)no2)ccc1Cl 1775992887 OQGXBEBGCPOHAY-UHFFFAOYSA-N 250.685 3.363 0 50 CGAA CC[C@]1(CO)CCCN(c2cc(C)nc(C3CCC3)n2)C1 929084573 CFIWQYGAHMHAJU-KRWDZBQOSA-N 289.423 3.041 0 50 CGAA CC1(C)C[C@H](O)CCN(Cc2ccc(Cl)s2)C1 295174345 GQVSDRQCKMIDBQ-SNVBAGLBSA-N 273.829 3.384 0 50 CGAA COC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 53543 BDJYSXMSWWLFRV-SNVBAGLBSA-N 263.724 3.414 0 50 CGAA Cc1cnnc(-c2cccc(-c3ccnn3C)c2)c1C 2100539630 QRMMCVFXJUDPBQ-UHFFFAOYSA-N 264.332 3.161 0 50 CGAA CCc1cscc1C(=O)N[C@H](c1ccccc1)[C@H](C)O 2325773665 KFOYODOPMWJIAL-NHYWBVRUSA-N 289.400 3.162 0 50 CGAA O=C(c1cccc(C(F)(F)F)c1)n1nnc2ccccc21 255940 RDLUQEGIGZNSED-UHFFFAOYSA-N 291.232 3.139 0 50 CGAA O=C(NCCc1ccc(Cl)cc1)c1ccccc1 406732 RFZCESJZKQWEOA-UHFFFAOYSA-N 259.736 3.313 0 50 CGAA COc1ccc(NC(=S)N2CCC[C@H](C)C2)c(OC)c1 477232 FSSQKVSBCQGGRN-NSHDSACASA-N 294.420 3.133 0 50 CGAA CSc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 2492272 CSMBYMKTMBPUDV-CQSZACIVSA-N 297.383 3.071 0 50 CGAA CCOc1c(-c2nnc(N)s2)ccc2ccccc12 4234708 UYFQIOSRPOKBDL-UHFFFAOYSA-N 271.345 3.339 0 50 CGAA O=C(/C=C/c1ccccc1)NCCSc1ccccn1 4852496 PUNXFZQSTNYBEQ-MDZDMXLPSA-N 284.384 3.003 0 50 CGAA COC(=O)c1cc([C@@H](C)c2ccccc2)sc1N 6249839 FLGJKAWEVKYTSD-VIFPVBQESA-N 261.346 3.269 0 50 CGAA CCc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 6726188 ASEBGMJMBTWJFJ-UHFFFAOYSA-N 281.421 3.202 0 50 CGAA Cc1cc(C)nc(NC(=O)/C=C/c2cccs2)c1 8548807 BZMGPNPRZNZFNL-AATRIKPKSA-N 258.346 3.412 0 50 CGAA COc1ccccc1NC(=S)NCCc1ccccc1 8680854 KOFPSIKTKXVIOM-UHFFFAOYSA-N 286.400 3.224 0 50 CGAA Fc1ccc(Cl)c(F)c1I 66318916 VVQPBMDNYWURGL-UHFFFAOYSA-N 274.435 3.223 0 50 CGAA CCCOc1cncc(-c2ccc([C@H]3CNCCO3)cc2)c1 629734177 KENYQCAAMGTTKW-GOSISDBHSA-N 298.386 3.198 0 50 CGAA CC(C)(Br)C(=O)N1CCCc2ccccc21 336581 AAJXPPABGJWGIT-UHFFFAOYSA-N 282.181 3.139 0 50 CGAA CCn1cc(C(=O)Nc2ccc(C(C)C)cc2)cn1 1002638 YAPADDMEMYPESC-UHFFFAOYSA-N 257.337 3.279 0 50 CGAA CCc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1 5658338 KDYATCPRLZBKMV-UHFFFAOYSA-N 289.400 3.036 0 50 CGAA C/C(=C\c1ccccc1)CN1CC[C@@H](Cc2cnn(C)c2)C1 367466901 DLSXMBKLWCNFFI-BXBHGGAKSA-N 295.430 3.388 0 50 CGAA O=C(c1cccc2c1CCCC2)N1CC[C@@H](O)CC12CCC2 335074691 PRHKALIIPORHOK-OAHLLOKOSA-N 299.414 3.085 0 50 CGAA Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CC[C@@H](c2ccccc2)C1 131447390 FRMSGHRCEPHCHB-BLLLJJGKSA-N 297.402 3.146 0 50 CGAA Cc1ccc(CN2CCC3(CC2)c2ccccc2C[C@H]3O)o1 72165049 JNEKBFVXUPEGHA-GOSISDBHSA-N 297.398 3.039 0 50 CGAA Cc1cccc(Cl)c1NC(=O)N(C)C[C@H]1CCC[C@H]1O 132688988 ZZNLFXHJUHOUKJ-DGCLKSJQSA-N 296.798 3.273 0 50 CGAA COCC[C@@H]1CCCCN1C(=O)c1ccccc1SC 221360969 DYOFWUBLRSEXBH-ZDUSSCGKSA-N 293.432 3.440 0 50 CGAA CCCCn1ccnc1[C@@H]1CCCN(Cc2ccccn2)C1 95381044 HKPIHTCIJXYIDZ-MRXNPFEDSA-N 298.434 3.458 0 50 CGAA CC(C)c1cc(-c2nc([C@@H]3CCOC3)no2)cs1 96180688 UEFTWWXIQSIMFB-SECBINFHSA-N 264.350 3.425 0 50 CGAA CC(=O)c1cnc(N[C@@H](C)C2=CCCCC2)nc1C 95357048 FDLBZMGSAJTGPH-JTQLQIEISA-N 259.353 3.288 0 50 CGAA Cc1ccccc1Cn1c[n+](Cc2ccc(Cl)cc2)cn1 252501488 UGCAIXXYTHHKIJ-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA Cc1cc(NCC2CCN(C)CC2)nc2ccc(F)cc12 823759315 CVJNZPUOBNJFLU-UHFFFAOYSA-N 287.382 3.436 0 50 CGAA CCOP(=O)(CCCO[C@H]1CCCCO1)OCC 147714925 JJMYWICASCKLEP-LBPRGKRZSA-N 280.301 3.186 0 50 CGAA COCC[C@H]1CN(Cc2cccc3c(C)cccc23)CCO1 670434413 NZASUIKXYKUKAL-KRWDZBQOSA-N 299.414 3.386 0 50 CGAA Cc1cnccc1-c1ccc([C@@]2(C)COC(=O)N2)cc1 1875290305 QSMUKRRXJCVVQQ-MRXNPFEDSA-N 268.316 3.012 0 50 CGAA C=CC(=O)N(CC1(C)CC1)[C@@H](C)c1cccc(O)c1 1875382716 NHRHJJMECOBVOW-LBPRGKRZSA-N 259.349 3.268 0 50 CGAA c1ccc(OC[C@@H]2C[N@@]2CC2CC2)c(Cc2ccncc2)c1 1875385107 MXRUCAAIJHHQLX-GHTZIAJQSA-N 294.398 3.145 0 50 CGAA CCN(CCN(C)C)Cc1ccc(Cl)cc1Cl 19633255 GSOQSWZCSHCSIB-UHFFFAOYSA-N 275.223 3.377 0 50 CGAA Fc1c(Cl)cccc1CN1CCC([C@H]2CCCN2)CC1 135403626 POUWNIFZNIBUJU-OAHLLOKOSA-N 296.817 3.443 0 50 CGAA CCOC(=O)c1cc(Cl)nc2nc(Cl)ccc12 584880092 OKXCJRVXKAAMLL-UHFFFAOYSA-N 271.103 3.113 0 50 CGAA COc1cnccc1-c1cc2ccccc2nc1OC 1875248655 DXKCPNFUMJJWAO-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA COc1cc(CN[C@H]2CCCC[C@@H]2C)cc(OC)c1 758806 DRSYBUUGHBYGHZ-LRDDRELGSA-N 263.381 3.372 0 50 CGAA COc1ccc(CCNC(=O)/C=C/c2ccc(F)cc2)cc1 253633 FJQMPIGLWGDJDY-IZZDOVSWSA-N 299.345 3.206 0 50 CGAA Cn1c(SCC2(Cl)CC2)nnc1-c1cccs1 1615541261 VEQZLUCXECDTJY-UHFFFAOYSA-N 285.825 3.407 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]21 1772707279 MVDUJHRYRPRFKV-CEXWTWQISA-N 279.383 3.166 0 50 CGAA O=C(Nc1ccon1)c1ccc(Cl)c(Cl)c1 13745738 IATFEIIFRZEZJV-UHFFFAOYSA-N 257.076 3.234 0 50 CGAA Cc1ccc(CS(=O)(=O)N[C@@H](C)c2ccccc2)cc1 16577873 KCKDBEXNWGSVTA-AWEZNQCLSA-N 289.400 3.176 0 50 CGAA OCCc1ccc(Oc2cccc(C(F)(F)F)n2)cc1 168180366 MALXPMGBXKMFDH-UHFFFAOYSA-N 283.249 3.428 0 50 CGAA Cc1nc(-c2cc(C)n(C(C)C)n2)n(-c2ccncc2C)n1 1857675677 GSZAHJZOAALJQW-UHFFFAOYSA-N 296.378 3.032 0 50 CGAA CC1(C)CC[C@H]1NCc1cnc(O)c2ccccc12 903236749 YOLHPLZBUNJJAB-CQSZACIVSA-N 256.349 3.219 0 50 CGAA CCc1cc(=NC(=O)Nc2cc(Cl)c(C)cc2C)[nH][nH]1 2325840740 NXBISPQCIDHJRV-UHFFFAOYSA-N 292.770 3.308 0 50 CGAA CCN(C(=O)[C@H](C)c1cnccn1)c1cccc(Cl)c1 906063589 YXOGYFVFWQDJKO-LLVKDONJSA-N 289.766 3.287 0 50 CGAA CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 123210 SOMJAHYGVWAEJH-UHFFFAOYSA-N 281.764 3.165 0 50 CGAA O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCCC1 398328 GHEVXQIHZMOBCR-UHFFFAOYSA-N 293.366 3.348 0 50 CGAA CC(=O)c1cccc(NC(=O)Cc2cccs2)c1 438522 RTOCXMYDWNDHFW-UHFFFAOYSA-N 259.330 3.132 0 50 CGAA Cc1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1C 780056 VHTZGQYSSMFDLE-HUUCEWRRSA-N 275.392 3.472 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 1199869 VJYKSZGQAUBCEA-UHFFFAOYSA-N 275.373 3.358 0 50 CGAA COc1ccc(C(=O)Nc2cc(F)ccc2C)cc1 2663575 MISFKRAGIKTKFL-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA COc1ccccc1CCNCc1ccc(C)cc1 2903183 JQSSCSJSRUPWCM-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA COc1cccc([C@@H](C)NC(=O)[C@H](C)Oc2ccccc2)c1 6741008 RCTQDCGAVJYTPG-KGLIPLIRSA-N 299.370 3.340 0 50 CGAA COC(=O)N1N=N[C@]2(C)[C@]3(C)C(C)=C(C)[C@@]3(C)[C@@]12C 104279798 POIHGQLOFITAJY-AAVRWANBSA-N 263.341 3.329 0 50 CGAA Cc1ccc2nc(C)c(C(=O)NCc3ccncc3)cc2c1 55255819 XMQYGQNDETZBGD-UHFFFAOYSA-N 291.354 3.177 0 50 CGAA COc1ccc(-c2cc(=O)[nH]c(Nc3ccccc3)n2)cc1 9939318 JEIGURHEJPTWOU-UHFFFAOYSA-N 293.326 3.189 0 50 CGAA N#CC([N+](=O)[O-])=S(c1ccccc1)c1ccccc1 23115070 RYHCOAXCWCCQPG-UHFFFAOYSA-N 270.313 3.304 0 50 CGAA O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccco1 10155790 UUEJQSKDBCSOIL-LBPRGKRZSA-N 287.315 3.090 0 50 CGAA CCCC[C@H]1C[C@H]1C(=O)NC1Cc2ccccc2C1 10493830 IJKAUXUFKNQNSK-GOEBONIOSA-N 257.377 3.096 0 50 CGAA COc1cc(-c2[nH]cnc2-c2ccccc2)cc2c1OCO2 65376307 WCAHFNIKFWSWJP-UHFFFAOYSA-N 294.310 3.481 0 50 CGAA C[C@H]1Cc2ncn(Cc3ccc(C(=O)O)cc3)c2C[C@H]1C 315318604 ZQQLBOAUNCFPDQ-NWDGAFQWSA-N 284.359 3.000 0 50 CGAA O[C@H](CSc1nc2ccccc2s1)C(F)(F)F 1390063 MGAYSUAHHXHVHX-MRVPVSSYSA-N 279.308 3.312 0 50 CGAA CCC(CC)C(=O)c1c[nH]c(C(=O)N[C@@H](C)CC)c1 1403958 XFWLILAFHQMQIR-JTQLQIEISA-N 264.369 3.162 0 50 CGAA COC(=O)c1ccc(COc2ccc(C)cc2C)o1 2506000 ZTHUPCIRFQUSTG-UHFFFAOYSA-N 260.289 3.262 0 50 CGAA Cc1nn([C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl 6527474 HNHKKOYKOKGXLH-NDMJEZRESA-N 283.803 3.101 0 50 CGAA Clc1ccc(CN2CC[C@H](C3CCNCC3)C2)cc1 71762174 ZFSMTOLZEIAVKI-HNNXBMFYSA-N 278.827 3.162 0 50 CGAA C[C@@H]1[C@@H]2CC=CC[C@]2(c2ccccc2)[C@@H](C)S1(=O)=O 71786053 KETJKXNNUFPDLU-LUYZLQTOSA-N 276.401 3.096 0 50 CGAA Cc1cc(C2CCC2)nc(NCc2cc(C3CC3)[nH]n2)n1 71708171 ITPJLQKWGUXHNB-UHFFFAOYSA-N 283.379 3.265 0 50 CGAA Cn1c(C2CC2)nnc1N1CCC[C@]2(CC=CCC2)C1 334593998 BLRYVSLBWUZCHS-MRXNPFEDSA-N 272.396 3.019 0 50 CGAA C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 96316611 NMEPQDAGKXIZJG-YOEHRIQHSA-N 293.366 3.365 0 50 CGAA COc1cc(C)cc(-c2ccccc2C(=O)N(C)C)c1OC 96162940 HQIYDBGDZLCFOX-UHFFFAOYSA-N 299.370 3.381 0 50 CGAA CCN1CCN([C@H](C)c2ccc(Br)cc2)CC1 149774040 NCEDUXLAFWXGSE-GFCCVEGCSA-N 297.240 3.148 0 50 CGAA Cc1ccc2cc(-c3nc([C@H]4CCOC4)no3)n(C)c2c1 96165246 ZVWQFLBPGRSQSS-LBPRGKRZSA-N 283.331 3.041 0 50 CGAA CCc1ccc(CN2CC(c3nc4ccccc4[nH]3)C2)o1 97474877 XCGHOYPBWIKMLD-UHFFFAOYSA-N 281.359 3.318 0 50 CGAA O=C(c1ccnc(Cl)c1)N1C[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1 295743043 ZPNBBLMUAXERLB-AUZPSNTRSA-N 288.778 3.019 0 50 CGAA Cc1nc(C)c(C(=O)N(C)Cc2cc(C(C)C)no2)s1 244594177 DHTWUVBKAXZDFA-UHFFFAOYSA-N 293.392 3.144 0 50 CGAA Cc1ccc2cc(CO)c(-c3ccnc(C)c3)nc2c1 534654458 FBFJLBIMOHVWRX-UHFFFAOYSA-N 264.328 3.406 0 50 CGAA CC1(C)[C@H]2CC=C(CN3CCc4nocc4C3)[C@@H]1C2 670457944 YHKFMBYIQXMTFT-KBPBESRZSA-N 258.365 3.025 0 50 CGAA CCN1CC[C@@H](NC(=O)Nc2ccc(C)s2)C[C@H]1C 685939538 GUCMRPRBYRSRKH-ZYHUDNBSSA-N 281.425 3.051 0 50 CGAA CC(C)(C)c1nc(COc2cccc(CO)c2)co1 877878574 AHUYWCPOEBELEW-UHFFFAOYSA-N 261.321 3.043 0 50 CGAA c1cncc(Cc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)c1 1875383791 AXCSOQGAULBARA-GHTZIAJQSA-N 294.398 3.145 0 50 CGAA CC[C@H](CC(=O)OCC1(C(=O)OC)CC=CC1)C(C)C 1875332755 ITGKJDZWNCZAAL-CYBMUJFWSA-N 282.380 3.111 0 50 CGAA C=CC(=O)N(Cc1ccccc1Cl)Cc1ncoc1C 1875388014 JUDDKCSWYDWQTM-UHFFFAOYSA-N 290.750 3.351 0 50 CGAA CCOc1ccccc1C(=O)NCC[C@@H]1CCO[C@@H](C)C1 273640943 YAQHJYSORAYUBH-UONOGXRCSA-N 291.391 3.020 0 50 CGAA COCCC1(CNCc2ccc(OC)nc2)CCCCC1 189024803 QUGQUIMCXKZHLQ-UHFFFAOYSA-N 292.423 3.167 0 50 CGAA CC1(C)CCc2ccccc2[C@H](NC(=O)Cc2ccon2)C1 669425614 RFYNOWGIEQEPKV-MRXNPFEDSA-N 298.386 3.437 0 50 CGAA CCc1c(C)nn(C)c1NC(=O)[C@H](C)c1ccc(C)cc1 1529152928 NSAFLCGWNFHGLW-GFCCVEGCSA-N 285.391 3.342 0 50 CGAA COCC(C)(C)CN[C@H](C)C1=Cc2ccccc2OC1 1616037072 FNRVHXVELRPWNI-CYBMUJFWSA-N 275.392 3.113 0 50 CGAA CC(C)C/C=C(\CN1C[C@H]2C[C@@H](O)[C@H]2C1)c1ccccc1 1772711494 URKAVUYBDBSNIZ-NFQWHKGOSA-N 285.431 3.429 0 50 CGAA CCCCc1nnc2sc(-c3cccs3)nn12 11278356 NTCIXLMUZDPHON-UHFFFAOYSA-N 264.379 3.257 0 50 CGAA Cc1ccccc1CS(=O)(=O)NC(C(C)C)C(C)C 16578887 HFXDQQPSNCMQHZ-UHFFFAOYSA-N 283.437 3.095 0 50 CGAA CC(C)(C)c1ccc(C(=O)NCCN2CCCCC2)cc1 16580225 WBZPUHUXRUXVHP-UHFFFAOYSA-N 288.435 3.200 0 50 CGAA COc1nccnc1-c1ccc(OC)c2nc(C)ccc12 19840028 LTMLLDGRSZUPMV-UHFFFAOYSA-N 281.315 3.017 0 50 CGAA CC(C)CN1CCc2c(-c3ccccc3)nn(C)c2CC1 1857698342 MIDNILBMHSVAKN-UHFFFAOYSA-N 283.419 3.144 0 50 CGAA O=C(O)/C=C/c1cccc(OCc2ccccc2)c1 116682 OFMOWGZEBJKDCT-MDZDMXLPSA-N 254.285 3.363 0 50 CGAA biogenic,in-vitro COc1ccc(C2(NC(=O)c3oc(C)cc3C)CC2)cc1 487270342 UDQXGHYFHPWHER-UHFFFAOYSA-N 285.343 3.324 0 50 CGAA Fc1ccccc1OCc1nnc(C2CCCC2)o1 1117193938 WNRVLIKYMJCLAV-UHFFFAOYSA-N 262.284 3.445 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1 364667 BDYVECWPELMAHJ-CYBMUJFWSA-N 255.317 3.401 0 50 CGAA O=C(Nc1ccc2nc[nH]c2c1)c1cccc(Cl)c1 40287332 LCAODTCFLNZPEM-UHFFFAOYSA-N 271.707 3.469 0 50 CGAA O=C(c1ccccc1Cl)N1CCC(c2cnc[nH]2)CC1 334787207 APPUFHSFBKNGIL-UHFFFAOYSA-N 289.766 3.083 0 50 CGAA O=C(CC1(C(=O)O)CCCCC1)c1cccs1 337207 DLFATUBCOVJYCB-UHFFFAOYSA-N 252.335 3.356 0 50 CGAA COc1ccc2occ(C(=O)c3ccc(F)cc3)c(=O)c2c1 265003 BLUYGPLADOIZDT-UHFFFAOYSA-N 298.269 3.172 0 50 CGAA Cc1cc(C)c2oc(-c3cc(N)ccc3O)nc2c1 352043 SFNKCCNSFCFLKT-UHFFFAOYSA-N 254.289 3.399 0 50 CGAA COc1ccccc1NC(=O)N(C(C)C)C(C)C 396197 LWCYSHFKNNLRDW-UHFFFAOYSA-N 250.342 3.346 0 50 CGAA Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1 432411 AWDUQJNPFOLYTC-UHFFFAOYSA-N 264.332 3.255 0 50 CGAA Cc1cc(OCC(=O)NCc2ccco2)cc(C)c1Cl 2591206 PGQQDNPYZVKOIF-UHFFFAOYSA-N 293.750 3.245 0 50 CGAA CC(=O)Oc1ccc(NC(=O)c2ccc(F)cc2)cc1 2876150 SXQHNGMEHUTLPF-UHFFFAOYSA-N 273.263 3.003 0 50 CGAA C[C@H](NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2 4750132 HQMUCPKGKMYUJH-ZDUSSCGKSA-N 297.354 3.225 0 50 CGAA CC1CCN(CC(=O)Nc2ccccc2Cl)CC1 4942596 SSZYDKSOBUQXLS-UHFFFAOYSA-N 266.772 3.010 0 50 CGAA CCCCNC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1 6629022 VSQPKWKCHQBXGF-OAHLLOKOSA-N 289.423 3.015 0 50 CGAA Cc1ccccc1CN1CCN(c2ccccc2F)CC1 55543858 AOBLBHXOIHXLQY-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA Cc1ccc(NC(=O)CCc2nc(-c3ccco3)no2)cc1 21524041 XUNYHHOKCXTJFD-UHFFFAOYSA-N 297.314 3.209 0 50 CGAA Cc1ccccc1CN(c1cccc(F)c1)S(C)(=O)=O 9426017 RTEOIMLDQHTNNQ-UHFFFAOYSA-N 293.363 3.100 0 50 CGAA CC(C)c1nc(CN(C)[C@@H]2CCOC(C)(C)C2)co1 102536504 DDFBIIWSFGBHMP-CYBMUJFWSA-N 266.385 3.187 0 50 CGAA Cc1nc2cc(NC(=O)CCc3ccccc3)ccc2[nH]1 10896002 DDJGCEVWJCASRT-UHFFFAOYSA-N 279.343 3.443 0 50 CGAA C[C@H](c1ccc(-c2cc(N)ccn2)cc1)N1CCCC1 65405449 USDQICAYHREHRZ-CYBMUJFWSA-N 267.376 3.488 0 50 CGAA CCc1cnc(C)nc1N1CCC(c2ccncc2)CC1 65530009 QPYZGIPEIBXBHU-UHFFFAOYSA-N 282.391 3.126 0 50 CGAA Cc1cc([C@@H](C)NC2CCN(Cc3ccccc3)CC2)no1 282874405 VJPPWEPSARJEBZ-OAHLLOKOSA-N 299.418 3.298 0 50 CGAA COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1 57666 LUCPCQIWHDVLMX-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA biogenic,in-vitro O=C1c2ccccc2[C@H]2c3[nH]c4ccccc4c3CCN12 188110 IYYMNCLQZDBJKO-KRWDZBQOSA-N 274.323 3.269 0 50 CGAA O=C(Nc1ccccc1)[C@@]1(c2ccccc2)CC[C@@H](O)C1 759383 TUYSWIGQQQNELK-AEFFLSMTSA-N 281.355 3.108 0 50 CGAA COC(=O)C[C@H](c1ccsc1)n1c(C)ccc1C 1393779 LJMGHQJXCCTVRU-CYBMUJFWSA-N 263.362 3.319 0 50 CGAA CC1(C)C[C@H]1CNC(=O)NCCc1cccc(Cl)c1 489230060 FYKQSZXOEDJQAN-LBPRGKRZSA-N 280.799 3.228 0 50 CGAA CCCn1ccnc1CN(C)[C@H](C)Cc1ncccc1C 215389678 BHZGYFKGOYMZLR-OAHLLOKOSA-N 286.423 3.060 0 50 CGAA CSc1cccc(CN2CCN(c3cccnc3)CC2)c1 215338755 JVCAKIVMFFKRCT-UHFFFAOYSA-N 299.443 3.126 0 50 CGAA CCc1ccc([C@H]2CCCN2Cc2c(C)nnn2CC)o1 449033648 FNECPMYCOULNEA-CQSZACIVSA-N 288.395 3.099 0 50 CGAA COc1ccc(-n2ncc(-c3ccc(C)cc3)c2N)cc1 215851451 OBUUXCPXBJCYMS-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA Cc1cccc([C@H](C)Nc2cn[nH]c(=O)c2Cl)c1C 265176955 CWAOWXXZWBQZDR-JTQLQIEISA-N 277.755 3.213 0 50 CGAA CCCCOc1ccc(C)cc1-c1nc(N(C)C)n(C)n1 426478159 SUYARNOSQVWIHK-UHFFFAOYSA-N 288.395 3.035 0 50 CGAA CCN(Cc1coc(C(C)C)n1)C[C@@H]1CCCCO1 97076509 CHBVJGGAQSCMKJ-AWEZNQCLSA-N 266.385 3.189 0 50 CGAA Cc1cc(C(=O)N2CCC[C@](CO)(CC3CC3)C2)cs1 91270018 QRXRGIFWKSTVNI-INIZCTEOSA-N 293.432 3.071 0 50 CGAA CC(C)SCCNC(=O)Nc1cc(F)ccc1F 97785577 CEHZBMOUUAZHSJ-UHFFFAOYSA-N 274.336 3.228 0 50 CGAA CCn1cc(CN[C@H]2CCCc3c(F)cc(F)cc32)cn1 296186424 YEUYYVSSWCYYKS-INIZCTEOSA-N 291.345 3.348 0 50 CGAA COc1coc(CN(C)[C@@H]2CCCc3ccccc32)cc1=O 252489047 JEAANAMIOOLACV-MRXNPFEDSA-N 299.370 3.158 0 50 CGAA CCCCC[C@@H](C)NC(=O)N1CC(c2ccccn2)C1 534668497 LWGWDUBOSNUUDV-CYBMUJFWSA-N 275.396 3.159 0 50 CGAA COc1cc2cc(Br)ccc2nc1C 642886132 RBNOPBXRIMXPRB-UHFFFAOYSA-N 252.111 3.314 0 50 CGAA Nc1ncc(CN2CCC[C@H](c3ccccc3)C2)s1 827590669 SHDYTORRGKFYCH-ZDUSSCGKSA-N 273.405 3.105 0 50 CGAA O=C(O)c1ccc(OC(F)(F)F)cc1C(F)(F)F 584880215 KBFDMKBITLYLBS-UHFFFAOYSA-N 274.116 3.302 0 50 CGAA CC(C)NCCOc1ccc(Cl)cc1Br 3002017 BOAIHSBVSHSMLD-UHFFFAOYSA-N 292.604 3.479 0 50 CGAA Cc1ccsc1CN(C)C(=O)[C@@H](C)n1cccc1 952872549 QWZNGXPUYLZITK-GFCCVEGCSA-N 262.378 3.078 0 50 CGAA C[C@@H]1CN(C[C@@H]2CCCCO2)C[C@@H](c2ccccc2)O1 249742969 KCVYBOQXZFWCRC-PVAVHDDUSA-N 275.392 3.018 0 50 CGAA C[C@H](C[S@](C)=O)Nc1ccnc2ccc(Cl)cc12 273155828 MSJLRYQECXEVMR-LZVRBXCZSA-N 282.796 3.067 0 50 CGAA CC(C)(F)C(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)cc1 170591700 CBZHIDQUIGSOFM-RYUDHWBXSA-N 285.746 3.034 0 50 CGAA Cc1n[nH]cc1C1CCN(c2nccc3occc23)CC1 553562205 VGBBODJACSPHSI-UHFFFAOYSA-N 282.347 3.243 0 50 CGAA O=C(c1ccc2nccn2c1)N1CCC=Cc2ccccc21 190120569 ZEJFKKFMWGMSOZ-UHFFFAOYSA-N 289.338 3.398 0 50 CGAA CO[C@@H](C)[C@@H](C)Sc1n[nH]c(-c2ccccc2F)n1 585133055 POURXHZXZWOQAX-DTWKUNHWSA-N 281.356 3.126 0 50 CGAA c1ccc2[nH]c(CCSC3CCOCC3)nc2c1 585119249 YZJHJZNFUDRNMF-UHFFFAOYSA-N 262.378 3.018 0 50 CGAA Cc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)[nH]1 12434918 HIISGUCGNGXBFB-INIZCTEOSA-N 297.402 3.348 0 50 CGAA Cc1ccc(NS(=O)(=O)Cc2ccccc2C)cc1 16577217 RMURPUOUQUCZIN-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA CCOC(=O)c1ccc(N(C)C(=O)OC(C)(C)C)cc1 201037779 PGONRRMBUUHKLQ-UHFFFAOYSA-N 279.336 3.235 0 50 CGAA Cc1ccc2ncccc2c1-c1nccn1C[C@H]1CCOC1 1857692186 RXXAHJQXILAWKA-CQSZACIVSA-N 293.370 3.443 0 50 CGAA C[C@@H](C1CC1)n1cc(NC(=O)N(C)CC(C)(C)C)cn1 548328468 QQFDRXMKFBCEMJ-NSHDSACASA-N 278.400 3.364 0 50 CGAA CCCCNC(=O)Nc1ccc(OC)cc1Cl 1739829 JPCCFUMXMSKAKS-UHFFFAOYSA-N 256.733 3.270 0 50 CGAA C1CCC2(CC1)CC(N[C@H]1CCO[C@]3(CCOC3)C1)C2 335232632 OABVBMZJKLBFOJ-WMLDXEAASA-N 279.424 3.027 0 50 CGAA CC(C)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1 43984 QJGSIWBOOHBIIP-UHFFFAOYSA-N 286.327 3.483 0 50 CGAA biogenic COC(=O)c1c(-c2c(F)cccc2Cl)noc1C 168935 VUXXAVIGDIIYBQ-UHFFFAOYSA-N 269.659 3.229 0 50 CGAA Cc1ccc2occ(C(=O)c3ccc(F)cc3)c(=O)c2c1 264976 XLTSSTXFCNEAQM-UHFFFAOYSA-N 282.270 3.472 0 50 CGAA Cc1cc2nc(-c3ccc(N)cc3O)oc2cc1C 266737 BSAWHNWSRZWUGB-UHFFFAOYSA-N 254.289 3.399 0 50 CGAA Cc1nnc(NC(=O)Cc2cccc3ccccc23)s1 361930 DRXQZMUIRYNJEM-UHFFFAOYSA-N 283.356 3.181 0 50 CGAA Cc1cccc(NC(=O)NCc2cccnc2)c1C 398050 AOBMFZSEBLMKPP-UHFFFAOYSA-N 255.321 3.020 0 50 CGAA CCC(=O)c1ccc(CCCCC(=O)OC)s1 2810838 YSCRSBMKDBTLQX-UHFFFAOYSA-N 254.351 3.227 0 50 CGAA COc1cccc(OC)c1OCCCCN1CCCCC1 2932102 OVPYVVBUWIIPLO-UHFFFAOYSA-N 293.407 3.349 0 50 CGAA CCCOc1ccccc1OCCN1CCCCC1 4842346 JPUNGWAFBHTFDT-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA Clc1ccc(-c2ccc(CNc3ncn[nH]3)o2)cc1 4999791 OAEMDPSGHIENPO-UHFFFAOYSA-N 274.711 3.330 0 50 CGAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCCC1 6744041 IRUSRIIIVLIJQX-ZDUSSCGKSA-N 267.756 3.120 0 50 CGAA Cc1cc(C)c(Br)c(Br)n1 8409883 RWZFHBXQDURYBG-UHFFFAOYSA-N 264.948 3.223 0 50 CGAA O=C(Nc1ccsc1)c1ccn(-c2cccc(F)c2)n1 118628555 CRKVNTSEPVROKN-UHFFFAOYSA-N 287.319 3.325 0 50 CGAA CC(C)n1cc(CN(C)CCOc2ccc(F)cc2)cn1 179770403 IZRUOTLQUWPOAF-UHFFFAOYSA-N 291.370 3.114 0 50 CGAA CCc1cnc(C)nc1N[C@H](C)c1ccc(O)c(F)c1 65493225 GAWKTVQIVGJOTM-SECBINFHSA-N 275.327 3.365 0 50 CGAA Oc1cc(O)c(-c2cccc(Cl)c2)c(Cl)n1 5626227 VOANCSPBFKNXOI-UHFFFAOYSA-N 256.088 3.467 0 50 CGAA CCn1nccc1[C@H]1CCCN1C(=O)Nc1ccccc1 21791697 JTGMFFLGQADYPL-CQSZACIVSA-N 284.363 3.272 0 50 CGAA c1cnc2c(-c3nccn3CCc3cnc[nH]3)cccc2c1 67803948 DWKYWBCRLKDWIY-UHFFFAOYSA-N 289.342 3.064 0 50 CGAA OCCn1cc(-c2ccc(-c3ccccc3)cc2)cn1 67654579 JJDNNCAAOKLODF-UHFFFAOYSA-N 264.328 3.209 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1cc(C(C)C)n[nH]1 67851908 TWXXEIFSWNMFNJ-LBPRGKRZSA-N 261.369 3.104 0 50 CGAA O=C(CCc1ccsc1)N1CCCc2cccc(O)c21 155626399 WEZZIIOLOUPPLZ-UHFFFAOYSA-N 287.384 3.366 0 50 CGAA CO[C@H](C)CC(=O)N1CCC(CCc2ccccc2)CC1 363674317 FGLDOJBRIQUCDH-OAHLLOKOSA-N 289.419 3.283 0 50 CGAA CCC(CC)NC1CCN(Cc2ccccc2)CC1 35361894 IILFGFGHMFLZQH-UHFFFAOYSA-N 260.425 3.429 0 50 CGAA Cc1cc2cc[nH]c2cc1NC(=O)N1CCOC[C@H]1C1CC1 333163480 IUOKQNRAHZBDOG-INIZCTEOSA-N 299.374 3.119 0 50 CGAA COc1cccc2c1CCCCN2Cc1cccnc1 158602715 OMGUUCBWUWXTOR-UHFFFAOYSA-N 268.360 3.433 0 50 CGAA CN(Cc1ccc(OC(F)F)cc1)CC1(CO)CCCC1 215641085 XTUNBRWXFNDGAS-UHFFFAOYSA-N 299.361 3.273 0 50 CGAA Cc1nc(Br)ccc1NC(=O)OC(C)(C)C 97756668 XDJLPKFWEQUMFO-UHFFFAOYSA-N 287.157 3.500 0 50 CGAA CC[C@]1(OC(=O)c2ccccc2)C[C@H](C)N(C)C[C@H]1C 239165068 NKBPLOQRMUVJTN-KEYYUXOJSA-N 275.392 3.352 0 50 CGAA Clc1ccccc1[C@H]1NCCOC12CCCC2 96027805 XQCLGAOYCYZIIF-CYBMUJFWSA-N 251.757 3.314 0 50 CGAA COc1ncccc1NC(=O)CCCCCn1cccc1 604419655 OMOAAIOPYZRKPM-UHFFFAOYSA-N 287.363 3.091 0 50 CGAA O=Cc1ccc2nc(-c3ccccc3)sc2c1O 261361139 QUDHOXQKCHZNFB-UHFFFAOYSA-N 255.298 3.481 0 50 CGAA CSc1ccc(NC(=O)NC[C@@H]2CCCCCN2)cc1 299782820 HYORNOAMYOIPNN-ZDUSSCGKSA-N 293.436 3.062 0 50 CGAA Cc1nc(CN(C)Cc2ccc3ncccc3c2)[nH]c1C 299764236 QWWZJKZWNAQVBZ-UHFFFAOYSA-N 280.375 3.207 0 50 CGAA CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)n[nH]1 821439070 CKMTWHNIBLCSFT-LLVKDONJSA-N 299.374 3.184 0 50 CGAA Cc1cccc2c(=O)n([C@H](c3cccnc3)C(C)C)cnc12 670472589 PSZGOCVOAIYECU-KRWDZBQOSA-N 293.370 3.345 0 50 CGAA C[C@@H](Cc1ccccc1)n1ncc2ccsc2c1=O 1875315073 HCUWRHPGNOFADC-NSHDSACASA-N 270.357 3.262 0 50 CGAA CCCN(CCc1ccccc1)Cc1[nH]cnc1C 952977379 CFZCCODUNUVQNG-UHFFFAOYSA-N 257.381 3.173 0 50 CGAA Cc1c(C2CCOCC2)oc(C2CC2)c1C(=O)O 958528789 VIQLFGGFTPIDGC-UHFFFAOYSA-N 250.294 3.058 0 50 CGAA COC1(c2noc(Cc3cccnc3Cl)n2)CCCC1 888096740 OKQXYTODSIXPGK-UHFFFAOYSA-N 293.754 3.125 0 50 CGAA C[C@H]1CN(c2nc(C(F)F)nc3ccccc23)CCCO1 171727418 BGJNFEQOPJGKRH-JTQLQIEISA-N 293.317 3.183 0 50 CGAA CCCc1nc(C)c(CN2CC[C@H](CN)c3ccccc32)o1 641802231 ZYIQOHSHCNVVPZ-CQSZACIVSA-N 299.418 3.388 0 50 CGAA CC(C)Cn1ncc(Nc2ncnc3[nH]ccc23)c1C1CC1 565853364 CSEFVHRSIRHNIB-UHFFFAOYSA-N 296.378 3.431 0 50 CGAA CCc1cnc(C)nc1N(C)Cc1ccc(CN(C)C)cc1 1529112837 QTZWPCHKILIZMM-UHFFFAOYSA-N 298.434 3.045 0 50 CGAA COc1nc2ccccc2cc1-c1ncc(Cl)cn1 1875246633 SSFXHSLLAKLCHN-UHFFFAOYSA-N 271.707 3.354 0 50 CGAA C[C@@H](CNc1cccc(CO)c1)CC1CCOCC1 225601580 CBZMGCHCTPIDBE-CYBMUJFWSA-N 263.381 3.044 0 50 CGAA O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1CCO 5490836 FXOCJXXMULIBPJ-UHFFFAOYSA-N 291.350 3.175 0 50 CGAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NC(C)C 11614114 MOSUIKYLCRKTSE-UHFFFAOYSA-N 299.436 3.204 0 50 CGAA Cc1ccc2nc(NCCCOC(C)C)nc(C)c2c1 11789061 ZZJPPJZVWXMIEY-UHFFFAOYSA-N 273.380 3.474 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@H](C)C2)c(C)c1 13331851 ILMOOKDRGDEEGU-ZFWWWQNUSA-N 275.392 3.329 0 50 CGAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCNCC1 13471167 UCMSHFFEOPNSNA-UHFFFAOYSA-N 283.297 3.288 0 50 CGAA O=c1[nH]c2ccccc2nc1/C=C/c1ccc(F)cc1 13497490 ZSLSXFWCXGSCRK-JXMROGBWSA-N 266.275 3.233 0 50 CGAA COc1ccc(-c2n[nH]cc2-c2cnc(C)s2)c(O)c1 17860700 HYSTVKIGDAHOBU-UHFFFAOYSA-N 287.344 3.223 0 50 CGAA CCCn1c(S[C@H](C)C(=O)O)nc2ccccc21 169296300 BVZKCZSYSUOTBV-SECBINFHSA-N 264.350 3.012 0 50 CGAA COc1ccc(-c2cnc(NC(=O)c3cccs3)[nH]2)cc1 1875242996 KUGKXYSHALUCBV-UHFFFAOYSA-N 299.355 3.399 0 50 CGAA c1ccc(CCCN2CCN(Cc3ccccc3)CC2)cc1 19633439 VQEIGNPANOHOSZ-UHFFFAOYSA-N 294.442 3.437 0 50 CGAA C[C@H](O)c1nc2ccccc2n1Cc1ccc(F)cc1 99216 GUTHCQPASFQRLC-NSHDSACASA-N 270.307 3.277 0 50 CGAA OCCN[C@@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325725138 LTLQKOXGSLYJMN-GXFFZTMASA-N 274.191 3.211 0 50 CGAA O=C(O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 32349 GKIOPUYLJUOZHJ-UHFFFAOYSA-N 281.311 3.374 0 50 CGAA in-vitro CC(=O)c1sc(C(C)(C)C)cc1NC(=O)CCC(=O)O 82607 XMCLFLQWXHXSGS-UHFFFAOYSA-N 297.376 3.052 0 50 CGAA Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 122720 FJVBKKOFCJBFMB-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccco1 188199 VYTSTYVCKSFCPZ-UHFFFAOYSA-N 296.282 3.377 0 50 CGAA CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)[C@H]1C 274931 AGENANJGILSBHU-QMMMGPOBSA-N 289.335 3.308 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)Nc1nccs1 304043 ZPBVKSKXILKGMV-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA COc1cc(C(=O)Nc2ccccc2)c2ccccc2n1 445842 FLMODVVRTNRGMH-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(F)cc1 458645 KNZQYSHZIBDYLA-CYBMUJFWSA-N 294.395 3.105 0 50 CGAA Cc1cc2oc(=O)cc(C)c2cc1NC(=O)C(C)C 485624 ZDSSFCFAAZVYEP-UHFFFAOYSA-N 259.305 3.004 0 50 CGAA biogenic O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCO1 804609 QPWXDFSDAHQUJS-JTQLQIEISA-N 260.120 3.111 0 50 CGAA O[C@@H](c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2140965 PMIIFKURPQGSMI-ZDUSSCGKSA-N 274.188 3.464 0 50 CGAA Cc1nc2ccccc2n1CCOc1ccccc1 2475959 VVTVADLSZISYBN-UHFFFAOYSA-N 252.317 3.424 0 50 CGAA CCOC(=O)CC(=O)c1ccc(-c2ccccc2)cc1 2575903 MJCRLYUYIXGGAX-UHFFFAOYSA-N 268.312 3.490 0 50 CGAA O=C(NCCCCc1ccccc1)C(Cl)(Cl)Cl 2753283 MJYBCUVMPNLUHQ-UHFFFAOYSA-N 294.609 3.496 0 50 CGAA COCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S 4112624 SHBPNHZFBOZWQG-UHFFFAOYSA-N 293.436 3.055 0 50 CGAA CSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 6703081 SJOARQYGCGDYCZ-UHFFFAOYSA-N 299.808 3.095 0 50 CGAA COc1ccc([C@@H](C)NC(=O)Cc2cccs2)cc1 6726075 ZUWLSQRMXAFYOZ-LLVKDONJSA-N 275.373 3.177 0 50 CGAA CCOC(=O)c1ccc(NC(=S)NC2CCCC2)cc1 8683693 SOAOAKAMIDBDNS-UHFFFAOYSA-N 292.404 3.092 0 50 CGAA COCCOc1ccccc1C(=O)Nc1cccc(C)c1 8722913 BPRHRVPGHIBLHC-UHFFFAOYSA-N 285.343 3.273 0 50 CGAA CN(C(=O)c1ccccc1)[C@]1(C)[C@H]2CC[C@@H](C2=O)C1(C)C 101364696 XLPLVIDYLZZNKL-SUNYJGFJSA-N 285.387 3.152 0 50 CGAA C[C@@H](CC(=O)Nc1cnc2n1CCCC2)c1ccccc1 67805360 XZSVIEWZICWRPU-ZDUSSCGKSA-N 283.375 3.352 0 50 CGAA C[C@@H](NC(=O)c1ccccc1)c1nc(-c2ccccc2)no1 20889027 UTPHBFCNTTXYJI-GFCCVEGCSA-N 293.326 3.228 0 50 CGAA CNC(=O)Cc1ccc(-c2c(Cl)cccc2OC)cc1 67540184 ZFJBFWWXLBYQKZ-UHFFFAOYSA-N 289.762 3.304 0 50 CGAA C[C@@H](CCCC(C)(C)O)N[C@H]1CCN(c2ccccc2)C1 32553446 SYCRHRPRHUVTFA-HOTGVXAUSA-N 290.451 3.185 0 50 CGAA CC(C)C(=O)OCC(C)(C)[C@@H](OC(=O)C(C)C)C(C)C 2029779 OMVSWZDEEGIJJI-ZDUSSCGKSA-N 286.412 3.436 0 50 CGAA biogenic,in-man Cc1ccccc1C(=O)OCc1cnc(Cl)s1 6218050 LQGAMGRPRXLUHF-UHFFFAOYSA-N 267.737 3.462 0 50 CGAA CSCC(=O)N(C)Cc1csc(-c2cccs2)n1 72420521 CNPWZHGFNUISIR-UHFFFAOYSA-N 298.458 3.193 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 72437270 ZFFLSSYRBJEIJE-UHFFFAOYSA-N 297.354 3.256 0 50 CGAA CC[C@H]1COCCN1Cc1cc(C2CCCCC2)no1 77339361 NWWCETVBWMXYDY-AWEZNQCLSA-N 278.396 3.333 0 50 CGAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCCC1 36636367 GZYCHMSOEAGICV-UHFFFAOYSA-N 294.203 3.086 0 50 CGAA O=C(CCCc1ccc(Cl)cc1)NCCn1cccc1 77540446 VTSNTIYOLWWSFV-UHFFFAOYSA-N 290.794 3.281 0 50 CGAA CC(C)N(C(=O)CCc1cncs1)C1CCCC1 339922239 CJOXVEWBNJVXQZ-UHFFFAOYSA-N 266.410 3.255 0 50 CGAA C[C@H](CNCc1nc2ccccc2[nH]1)c1ccccc1 48435684 UHKCGJBEUBLICD-CYBMUJFWSA-N 265.360 3.456 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@H]1CCC[C@H](O)C1 132648262 XJNUNNUBYZJFOW-RYUDHWBXSA-N 296.798 3.321 0 50 CGAA Cc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)n(C)n1 426615572 QNAYFDPCGQREDY-CYBMUJFWSA-N 284.407 3.337 0 50 CGAA CN1CCC[C@H]1CCNC(=O)Nc1ccccc1C1CC1 95505587 IMLLOLSWSSMFGU-AWEZNQCLSA-N 287.407 3.170 0 50 CGAA C[C@H](NC(=O)C[C@H]1COc2ccccc2O1)c1ccccc1 294310760 YGMKTFYUKBHDKI-ZFWWWQNUSA-N 297.354 3.094 0 50 CGAA CN(CCCOc1ccc(F)cc1)CC[C@@H]1CCCCO1 347390925 ISCCSGQHVJCHKP-INIZCTEOSA-N 295.398 3.486 0 50 CGAA Fc1nc(OC2CCCC2)ccc1Br 261493502 CKRIHKKGQIVAKQ-UHFFFAOYSA-N 260.106 3.305 0 50 CGAA COC(=O)Cc1cc(Cl)cc(Cl)c1OC(F)F 263623711 JYBOLTLOMOYDMY-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA Oc1nccc2ccc(-c3cccc4ccnn34)cc12 534647221 RJYXERAXAFXNHO-UHFFFAOYSA-N 261.284 3.255 0 50 CGAA Cc1[nH]c2ccc(Cl)cc2c1CCN[C@H](C)C(C)(C)O 584901610 HNGFRONWMXYBOB-LLVKDONJSA-N 294.826 3.421 0 50 CGAA COC(=O)Cc1cc(Cl)nc2c(C)c(F)ccc12 675081991 PYCJIGGGTJKJLL-UHFFFAOYSA-N 267.687 3.051 0 50 CGAA Oc1ccc([C@@H]2CCCCN2Cc2cc(C3CC3)no2)cn1 1875322972 QAOWMKBWPVMLMK-INIZCTEOSA-N 299.374 3.380 0 50 CGAA c1cc(OC[C@@H]2C[N@@]2CC2CC2)cc(C2CCOCC2)c1 1875381246 OHZNGKIVSMWNMD-PKOBYXMFSA-N 287.403 3.054 0 50 CGAA C[C@@H](C[S@@](C)=O)Nc1ccnc2ccc(Cl)cc12 273155830 MSJLRYQECXEVMR-NIVTXAMTSA-N 282.796 3.067 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2cccc(C)n2)c(C)c1 952966110 DFFPVZZPTZOJOD-UHFFFAOYSA-N 297.358 3.299 0 50 CGAA CC[C@@H](C)Cc1nc(-c2cc(C)c(C)nc2O)n(CC)n1 952868453 OXWWNWBPNPWBTQ-SNVBAGLBSA-N 288.395 3.271 0 50 CGAA Fc1ccccc1Cn1nc(C2CC2)nc1Br 1775992788 MTDUVJUVEAOXBE-UHFFFAOYSA-N 296.143 3.105 0 50 CGAA Cc1ccccc1[C@H]1CCCN1C(=O)c1coc(CN)c1 187377156 DYEWEDQIFJQOKN-MRXNPFEDSA-N 284.359 3.024 0 50 CGAA CCC[C@H]1C(=O)N(c2cccc(C(F)(F)F)n2)N=C1C 634612060 MDZXMCLLTUFJAX-SECBINFHSA-N 285.269 3.239 0 50 CGAA Oc1ccc2c(c1)CC[C@@H](N[C@H]1CCC13CCC3)C2 639107452 PGQYEJGBCZNRRN-ZBFHGGJFSA-N 257.377 3.172 0 50 CGAA CCCC[C@H](C)C(=O)NCc1cccc(C(C)=O)c1 408517208 COYMMQCSVYEMNQ-LBPRGKRZSA-N 261.365 3.332 0 50 CGAA CC1=C[C@H](C)C[C@@H](CN[C@@H]2CCN(c3ccccn3)C2)C1 225639957 YBAIOEPLEZOJGE-USXIJHARSA-N 285.435 3.242 0 50 CGAA COc1ccccc1OCCCO[C@@H]1CCCCO1 225827162 AYDOYAJZQUJMHO-OAHLLOKOSA-N 266.337 3.007 0 50 CGAA c1coc(CCc2nc(C3(c4ccncc4)CCC3)no2)c1 656032274 BXVYPFRHMUNZNI-UHFFFAOYSA-N 295.342 3.313 0 50 CGAA O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F 120066 XZNLSDPNMNWCRE-UHFFFAOYSA-N 258.117 3.422 0 50 CGAA in-vitro COc1cc(C)cc2c(C)c(C(=O)N3CC(CF)C3)oc12 1615049176 DGEOIWWKRZJXOA-UHFFFAOYSA-N 291.322 3.100 0 50 CGAA COc1c(Cl)cc(Br)cc1/C=C/C(=O)O 476898 GMXRDEQHWGMZRY-NSCUHMNNSA-N 291.528 3.209 0 50 CGAA CC[C@H](C)NC(=O)COc1ccc2ccnc(Cl)c2c1 1615587621 NXROCIPWJXQTHR-JTQLQIEISA-N 292.766 3.182 0 50 CGAA C[C@H](CC(F)(F)F)N1CCC(c2ccnc(O)c2)CC1 1772816111 IODVAAOEVPKPFV-SNVBAGLBSA-N 288.313 3.308 0 50 CGAA Clc1ccc(CSc2ncn[nH]2)c(Cl)c1 5943869 WJKLXZUPGLXUDY-UHFFFAOYSA-N 260.149 3.404 0 50 CGAA CC(C)CCOc1ccc(C(=O)NCc2cccnc2)cc1 12138686 FXLNIAFJWBUYPE-UHFFFAOYSA-N 298.386 3.437 0 50 CGAA O=S(=O)(c1ccccc1)c1ccc(Br)cc1 225788 WUQDRRXKNVIWIR-UHFFFAOYSA-N 297.173 3.282 0 50 CGAA in-vitro COC(=O)c1sccc1NC(=O)c1ccccc1C 433822 XHAYTFWRXRSNFL-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA C[C@H](O)CN[C@@H](Cc1ccccc1Cl)c1ccoc1 820803343 KGBJXTZKOGJTPL-NHYWBVRUSA-N 279.767 3.187 0 50 CGAA C[C@H](N)[C@@H]1CCCN(C(=O)c2ccc3sccc3c2)C1 269282478 REBCNNTZMDTJQA-SMDDNHRTSA-N 288.416 3.101 0 50 CGAA O=S(=O)(c1ccccc1-c1ccccc1)N1CC[C@H]2C[C@@H]21 2325870474 YWJGDHOBKFWUFM-HOCLYGCPSA-N 299.395 3.137 0 50 CGAA CC1CC(C)(Cn2nc(-c3ccccc3)ccc2=O)C1 2325874894 ACPVPBXSTYMHLF-UHFFFAOYSA-N 268.360 3.347 0 50 CGAA C[C@@H]1CCN(C(=O)[C@H](N)c2ccccc2)[C@H](c2ccco2)C1 215639943 ZHFBAGLAWAQLLB-UKPHBRMFSA-N 298.386 3.279 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N(C)c1ccccc1 30606 QBMWLPCXEORDIT-CYBMUJFWSA-N 255.317 3.117 0 50 CGAA COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12 85390 MUEWTXJMZDEHDX-UHFFFAOYSA-N 285.324 3.178 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 146054 ZMQQGHMEANHACN-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA CC(=O)N1N=C(c2ccccc2)OC12CCCCCC2 208996 PENRARGULKOQEP-UHFFFAOYSA-N 272.348 3.277 0 50 CGAA COc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 260885 ACZIHEPBLXPQJG-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA COc1cccc(C(=O)Nc2cc(C)c(C)cc2O)c1 330837 FVBUIVCIURKEHW-UHFFFAOYSA-N 271.316 3.270 0 50 CGAA COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 347967 KXCARKOPMBWQRE-UHFFFAOYSA-N 278.311 3.326 0 50 CGAA COc1ccc(NC(=O)c2ccc(C(C)=O)cc2)cc1 450570 FFMDYGDQTOGBFW-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA CCc1c(C)sc(NC(=O)C(C)(C)C)c1C(=O)OC 475201 RRNLCQLHSIYJOT-UHFFFAOYSA-N 283.393 3.390 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)Nc2cccnc2)ccc1Cl 570672 IZCOABSPMMOLSD-NSHDSACASA-N 290.750 3.449 0 50 CGAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N 1002833 NCYUFLGJDOLIIV-UHFFFAOYSA-N 270.163 3.437 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)NCc2ccccc2)cc1 2886483 NLDMKMTXGIUPIH-CQSZACIVSA-N 269.344 3.079 0 50 CGAA Clc1cccc(OCCNCc2ccco2)c1 3462208 OQQZIGQBTHPOPS-UHFFFAOYSA-N 251.713 3.102 0 50 CGAA COc1ccccc1C(=O)Nc1cc(F)ccc1F 3611339 SLAUIJXVXZSIMF-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA Cc1nc2cc(NC(=O)NC3CCCCC3)ccc2n1C 4679316 VVGWUDHTWCNCIV-UHFFFAOYSA-N 286.379 3.336 0 50 CGAA CN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccncc1 4759645 AVLMHEMRSUQVEX-WBVHZDCISA-N 263.344 3.035 0 50 CGAA CNCc1ccc(OCc2ccc(F)cc2)c(OC)c1 4850858 XUSQENQKWXJCOY-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 6702676 LOKURYNULCZQCH-UHFFFAOYSA-N 295.747 3.440 0 50 CGAA Cc1ccccc1C(=O)c1cn[nH]c1-c1ccccc1O 9046492 JHGZQPKMQNONHI-UHFFFAOYSA-N 278.311 3.322 0 50 CGAA Cc1ccc2[nH]cc(CN(C)C[C@@H]3CCCCO3)c2c1 67968009 OMSJAESOMLJRFE-HNNXBMFYSA-N 272.392 3.477 0 50 CGAA CN(CC[C@H]1CCCCO1)C(=O)Nc1ccccc1 62193107 CDUICMONGWNQFX-CQSZACIVSA-N 262.353 3.110 0 50 CGAA C/C(=C\c1ccccc1)CN(C)Cc1snnc1C 65381457 CKWXBJZFEUAQFP-FMIVXFBMSA-N 273.405 3.382 0 50 CGAA Cc1ccc(C)c([C@@H](C)NC(=O)Cc2cccnc2)c1 67879558 VCXZBCVFKKYRPQ-CQSZACIVSA-N 268.360 3.118 0 50 CGAA Cc1ccc2oc(C(=O)N[C@]3(C)CC=CCC3)cc2n1 332221945 MCCMCQNEXMTXFM-MRXNPFEDSA-N 270.332 3.365 0 50 CGAA Cc1noc(-c2ccccc2NC(=O)Cc2ccccc2)n1 22462083 MCVXCHCGOVXKCQ-UHFFFAOYSA-N 293.326 3.226 0 50 CGAA COCCc1nc(C2CC2)nn1-c1cccc(Cl)c1C 65399376 VIPZASUAZODRRA-UHFFFAOYSA-N 291.782 3.295 0 50 CGAA C[C@H](O)[C@H](C)SCc1ccc(OC(F)F)cc1 172953044 XBCSNRQVZZQBKR-IUCAKERBSA-N 262.321 3.291 0 50 CGAA O=C(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 283934 YSZXBKBYXXJXMS-UHFFFAOYSA-N 257.133 3.206 0 50 CGAA biogenic O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1 1530746 ODBOBZHTGBGYCK-UHFFFAOYSA-N 298.338 3.253 0 50 CGAA biogenic,in-vitro C[C@@H]1CCC[C@@H](NC(=O)NC2CCCCC2)[C@@H]1C 4651090 IUUBNKKVSOOUNS-YRGRVCCFSA-N 252.402 3.443 0 50 CGAA CCN(Cc1cc(F)cc(Cl)c1)C[C@H]1CCN(C)C1 215493872 BKEGSAULXBIHSB-LBPRGKRZSA-N 284.806 3.253 0 50 CGAA Cc1ccc2ncnc(N[C@H]3C[C@@H]3c3cccnc3)c2c1 367165882 WVMJAHMWGAKDGV-CJNGLKHVSA-N 276.343 3.301 0 50 CGAA C[C@@H]1CCC[C@@H](C(=O)Nc2nc(O)c3ccccc3n2)C1 607490253 QNTJMMLGBMXBEB-GHMZBOCLSA-N 285.347 3.100 0 50 CGAA O=C([C@@H]1CC[C@@H](C(F)(F)F)C1)N1CCC2(CCC2)C1 334371250 PRQWLUOERFDMBA-GHMZBOCLSA-N 275.314 3.368 0 50 CGAA Cc1[nH]ccc1C(=O)N1CC=C(c2ccccc2)CC1 174958381 MDWAMOKWTPURIA-UHFFFAOYSA-N 266.344 3.253 0 50 CGAA O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1 35630093 WEFXRGANGGHEPG-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA C[C@@H](NC(=O)N1CCCC1)c1ccc2[nH]ccc2c1 426651335 NJUMUBVGTSYJTR-LLVKDONJSA-N 257.337 3.034 0 50 CGAA CCc1cc(N2CCC[C@@]3(CCCOC3)C2)ccn1 334652592 LJNQHPYKICWOKY-MRXNPFEDSA-N 260.381 3.041 0 50 CGAA CCCc1nnc(NCCc2c[nH]c3ccccc23)o1 95370233 HBBKNVMLXLBSPH-UHFFFAOYSA-N 270.336 3.158 0 50 CGAA COC(=O)c1oc([C@H](C)N[C@@H](C)c2ccncc2)cc1C 181593970 STQZTYKGQXKRTD-RYUDHWBXSA-N 288.347 3.181 0 50 CGAA O=C(O)c1cc(C(F)(F)F)cc(Br)c1F 144359004 BECOJVSNSCGNHO-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA CCOC(=O)c1cnc2cccc(Br)c2c1 91692642 IQYDMSOHOYEMJP-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA c1ccc2c(c1)ncn2CCN1CCC2(CCCC2)C1 252478837 AVRZQUPUMGRYKG-UHFFFAOYSA-N 269.392 3.302 0 50 CGAA CCCCOc1ccc(C)cc1-c1cc(=N)[nH]cn1 534631720 PDEODXNNSOYAOL-UHFFFAOYSA-N 257.337 3.043 0 50 CGAA CC1(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)COC1 584903891 JIPUUZFUXUTQNJ-ZDUSSCGKSA-N 293.794 3.083 0 50 CGAA CCC[C@H](C(=O)NCc1cnc(C)cc1C)n1cccc1 584898387 FGICXCDMKIXXQF-MRXNPFEDSA-N 285.391 3.158 0 50 CGAA CCCc1ccc(NC(=O)N2CC[C@]3(CCOC3)C2)cc1 165040402 HLJNALWAZURDQV-KRWDZBQOSA-N 288.391 3.283 0 50 CGAA CNc1cc(OC(F)(F)F)ccc1Br 65337065 JFYVRMSRSWJXNX-UHFFFAOYSA-N 270.048 3.389 0 50 CGAA in-vitro COc1cc(OC)cc(-c2ccc(C(=O)O)c(F)c2)c1 65353923 UEAGNAKLMVQVES-UHFFFAOYSA-N 276.263 3.208 0 50 CGAA in-vitro C[C@@H]1c2ccc(O)cc2CCN1Cc1nc(C2CCC2)no1 1875281445 BJNMSXPXRKLRCF-LLVKDONJSA-N 299.374 3.162 0 50 CGAA CCc1nc(NC(=O)[C@H](C)c2c(F)cccc2F)ns1 1875323022 SKCIPWHTWFMTOF-SSDOTTSWSA-N 297.330 3.121 0 50 CGAA CC(C)(C)OC(=O)N1[C@H](CC(=O)O)C[C@@H]2CCCC[C@@H]21 958528400 OGLRQNJLCJQHBH-SRVKXCTJSA-N 283.368 3.029 0 50 CGAA CC[C@H](c1nc(Cc2ccccc2Cl)no1)N(C)C 276447569 MJWXSMKOSUVROC-GFCCVEGCSA-N 279.771 3.327 0 50 CGAA CC(C)CCO[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccco2)C1 170655743 JTRNWGZWWLXNSO-ILXRZTDVSA-N 291.391 3.047 0 50 CGAA CCOC(=O)CC1CCC(NC(=O)OC(C)(C)C)CC1 90463043 GKBUJPUBSPCDGF-UHFFFAOYSA-N 285.384 3.023 0 50 CGAA in-vitro FCC1(CF)CC(NC[C@H](c2ccco2)N2CCCC2)C1 657816074 HSGNCLJWTNCPAQ-CQSZACIVSA-N 298.377 3.094 0 50 CGAA O=c1[nH]c2cc(F)ccc2n1-c1cccc(Cl)c1 169837293 UTFBBRWUKIDWLD-UHFFFAOYSA-N 262.671 3.111 0 50 CGAA O=C(/C=C/c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1 4118662 WIMTXAUKMIMPPM-KRXBUXKQSA-N 299.301 3.249 0 50 CGAA OCc1nc2ccc(-c3cc(Cl)c(O)cc3F)cc2[nH]1 1772805053 XEMHYZPTUJCPBB-UHFFFAOYSA-N 292.697 3.220 0 50 CGAA Cc1oc(-c2ccoc2)nc1CN(C)[C@H](C)c1ccon1 12757344 MYMZLCNXEGYCMG-SNVBAGLBSA-N 287.319 3.424 0 50 CGAA O=C(Nc1cccc2c1CCCC2)c1ccncc1 355388 JBSDOSGGONIMMN-UHFFFAOYSA-N 252.317 3.213 0 50 CGAA CCCCc1nc(C)cc(N2CC[C@]3(CCCOC3)C2)n1 606442200 DHQWJBKGBGPOEI-QGZVFWFLSA-N 289.423 3.135 0 50 CGAA C[C@H](C1CC1)n1cc(NC(=O)N(C)CC(C)(C)C)cn1 548328467 QQFDRXMKFBCEMJ-LLVKDONJSA-N 278.400 3.364 0 50 CGAA CCC(CC)N(CC)C(=O)N[C@H](CC)c1noc(C)n1 1678567063 WBUUDKQZCDDSTH-GFCCVEGCSA-N 282.388 3.049 0 50 CGAA CCC[C@@H](OC)c1noc(CCCn2nc(C)cc2C)n1 924080917 DPVBEXYOWRJLJI-CYBMUJFWSA-N 292.383 3.003 0 50 CGAA C=CC(=O)NCc1ccccc1SC(F)(F)F 1262556542 SLMQWDVJXTZCTR-UHFFFAOYSA-N 261.268 3.101 0 50 CGAA Cc1ccccc1CN1CCN(c2ccccc2)CC1 55543076 SBZDGERKAMLRED-UHFFFAOYSA-N 266.388 3.317 0 50 CGAA O=C1Nc2ccccc2[C@@]1(Cl)Cc1ccccc1 1911936411 ZGPOMYGMIHSLRG-HNNXBMFYSA-N 257.720 3.316 0 50 CGAA Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2cccnc2)c1 1848349802 RFDVEAHRRMEOHK-QGZVFWFLSA-N 296.326 3.141 0 50 CGAA Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)no1 121964 JEXXKWQSTOIMJW-UHFFFAOYSA-N 270.210 3.254 0 50 CGAA COc1ccccc1[C@H](CCN)[C@@H]1CCOC(C)(C)C1 206863 YSDNSMKWEDSRLY-ZIAGYGMSSA-N 277.408 3.333 0 50 CGAA biogenic COc1ccc(NC(=O)Nc2ccc(C)cn2)cc1 291250 SOOPORCIIOYKQY-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA Cc1ccc(Cn2cnc3ccc(Cl)cc3c2=O)cc1 388855 CXRHMTNJWVIWJC-UHFFFAOYSA-N 284.746 3.407 0 50 CGAA Cc1ccc(C)c(-c2n[nH]c(=O)c3ccccc23)c1 389939 RTZYUCXEOLWBLZ-UHFFFAOYSA-N 250.301 3.207 0 50 CGAA O=S(=O)(NC1CCCCC1)c1ccc2ccccc2c1 441656 FOOWHTMEMFZITA-UHFFFAOYSA-N 289.400 3.451 0 50 CGAA COc1cc(-c2nc3ccccc3n2C)cc(OC)c1OC 462659 DHXXUPQZTVIBEK-UHFFFAOYSA-N 298.342 3.266 0 50 CGAA C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 1070524 CHZIBWZOZWBSAG-MFKMUULPSA-N 287.812 3.197 0 50 CGAA Cc1sc(N)nc1-c1ccccc1OC(F)F 4159952 ZHTQLVQVTSYHCO-UHFFFAOYSA-N 256.277 3.302 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccc(C)cc1)NCC2 4832312 MAHCADRFWTWORG-GOSISDBHSA-N 283.371 3.247 0 50 CGAA Brc1cccc(OCCN2CCCCC2)c1 4845476 LMNDGPZXPGPUTC-UHFFFAOYSA-N 284.197 3.314 0 50 CGAA C[C@H](NC(=O)Nc1ccc(Cl)cc1)[C@H]1CCCO1 6726365 XGXSABFVSMKQSP-JOYOIKCWSA-N 268.744 3.029 0 50 CGAA C[C@H]1CN(C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](C)O1 6741201 PIFKUQGROWQYAL-IUCAKERBSA-N 286.734 3.120 0 50 CGAA CCCOC[C@H]1CCN(c2nc(C)nc3sccc23)C1 55196244 JFHQRMKUHAPQMY-LBPRGKRZSA-N 291.420 3.253 0 50 CGAA CC(C)n1cc([C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cn1 248714608 KHBKKIATPQCVTG-XZDPQHSOSA-N 289.423 3.072 0 50 CGAA c1cc(-c2ccc(-c3ccn[nH]3)cc2)cc(-n2cnnc2)c1 67934529 QMOCRPZNNKSMEC-UHFFFAOYSA-N 287.326 3.324 0 50 CGAA Fc1cc(Br)cc(Br)c1F 63339660 ZZWOIZSMVMYOEW-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA Cc1noc(NC(=O)[C@@]2(C)CCCO2)c1-c1ccccc1 1506414331 OMZACYCOSIAHDV-MRXNPFEDSA-N 286.331 3.158 0 50 CGAA CN(Cc1ccoc1)C[C@H]1CCN(c2ccccc2)C1 65525552 PCUHKAOAHHRITK-OAHLLOKOSA-N 270.376 3.238 0 50 CGAA CN(C(=O)c1cnn(-c2ccccc2)c1C1CC1)C1CCC1 172701112 AWKYFUHAFPCYMK-UHFFFAOYSA-N 295.386 3.374 0 50 CGAA Cc1ncccc1CNC[C@H]1CCO[C@@H]1c1ccccc1 328631460 QZCXPQAPQIZEJQ-QZTJIDSGSA-N 282.387 3.257 0 50 CGAA C[C@H]1CCC[C@H](C(=O)N2CCCN(C3CCCC3)CC2)C1 172941248 ZDZUBEPAYMATCB-HOTGVXAUSA-N 292.467 3.290 0 50 CGAA Cn1nc(-c2ccccc2)c2cc(C(=O)O)sc21 169752 BVZJRZIDTOEFJF-UHFFFAOYSA-N 258.302 3.000 0 50 CGAA COC(=O)c1cc(C)c(Br)c(Cl)c1 127562160 ZFSKUMOQQAAPJO-UHFFFAOYSA-N 263.518 3.198 0 50 CGAA in-vitro CC(=O)N1C[C@H](C)N(Cc2ccccc2)c2ccccc21 438620110 GDVBEYMBIGHISG-AWEZNQCLSA-N 280.371 3.448 0 50 CGAA Oc1cccc(Oc2ncc(Br)s2)c1 74938050 HOOYSVYDGWBXRG-UHFFFAOYSA-N 272.123 3.404 0 50 CGAA C[C@H](c1cccc(-c2nccnc2C#N)c1)N1CCCC1 32534878 MHTACQMORSYPNG-CYBMUJFWSA-N 278.359 3.172 0 50 CGAA O=C(NC[C@@H]1CCCC1(F)F)C1(c2ccc(F)cc2)CC1 452859094 XKWLYNACICVHNS-LBPRGKRZSA-N 297.320 3.409 0 50 CGAA COc1ccc2c(C(=O)N3C[C@H]4CC[C@H]3C4)cc(C)nc2c1 426697565 PXRIJTXLVXRLJX-STQMWFEESA-N 296.370 3.176 0 50 CGAA O=C(NC1CCC1)c1cccc(-c2ccncc2)c1 426641510 YLWZMYUYQDMZIZ-UHFFFAOYSA-N 252.317 3.031 0 50 CGAA C[C@H](CO)c1c[nH]c2ccc(Br)cc12 141355602 LBTZWBJAVHFDFQ-SSDOTTSWSA-N 254.127 3.026 0 50 CGAA C[C@@H]1N(c2nccc3occc23)CCC12CCOCC2 335860221 RLMPNAWGSKDKDA-LBPRGKRZSA-N 272.348 3.223 0 50 CGAA CCN(C[C@@H]1CCCCO1)C(=O)c1ccc(O)c(Cl)c1 252500091 SNAOPQXFRCFNDM-LBPRGKRZSA-N 297.782 3.077 0 50 CGAA CC(C)(C)c1ccc2oc(CN[C@H]3CCCOC3)nc2c1 534662675 DCPUWBDGWBFVBF-ZDUSSCGKSA-N 288.391 3.394 0 50 CGAA O=C(O)C[C@@H]1OCc2cc(OCc3ccccc3)ccc21 261508622 VJFTUASYHZXLGV-INIZCTEOSA-N 284.311 3.312 0 50 CGAA CCn1ccc(CN2CCC3(CCc4ccccc43)CC2)n1 670462581 GPLFHOKQUDZIDF-UHFFFAOYSA-N 295.430 3.383 0 50 CGAA c1ccc(-c2nccs2)c(OC[C@@H]2C[N@@]2C2CCC2)c1 1875380267 KGVOORGFNLZKOO-UGSOOPFHSA-N 286.400 3.426 0 50 CGAA CCOc1cccc(CNc2nnc(C(C)C)s2)n1 170592329 SSOPZOUAKOXVQT-UHFFFAOYSA-N 278.381 3.067 0 50 CGAA Nc1nc2ccc(Oc3ccccc3)cc2cc1C(=O)O 170622751 WNALYDGWNRLQTI-UHFFFAOYSA-N 280.283 3.308 0 50 CGAA Fc1cccc(Cl)c1CCN1CC[C@@H](N2CCCC2)C1 170739325 QYHUYLLDIRFXRF-CYBMUJFWSA-N 296.817 3.192 0 50 CGAA O=c1c(Cl)cc2ccccc2n1CC[C@H]1CCCO1 408525046 ISKARJUDCOKQFR-GFCCVEGCSA-N 277.751 3.224 0 50 CGAA COCCC1(CNCc2ccnc(OC)c2)CCCCC1 189030020 KTXRFIKLWPPDBB-UHFFFAOYSA-N 292.423 3.167 0 50 CGAA Cc1nnc(CN2CCS[C@@H](C)[C@H]2c2ccccc2)o1 225226649 GVNYLNJDWPMDCP-NHYWBVRUSA-N 289.404 3.057 0 50 CGAA CCNc1nnc(SCc2cnc(Cl)s2)s1 150958326 DCCRPHGFIVJALB-UHFFFAOYSA-N 292.842 3.372 0 50 CGAA CCCc1cc(=O)[nH]c(SCc2ccc(C)cc2)n1 5154775 GMXBKEBKIFJZPP-UHFFFAOYSA-N 274.389 3.323 0 50 CGAA Fc1cccc(N[C@H]2CCCN(Cc3cccnc3)C2)c1 12305903 HZDCENKMVQMGIV-KRWDZBQOSA-N 285.366 3.297 0 50 CGAA Cc1ccc(SCc2cc(=O)[nH]c(=S)[nH]2)cc1 17744101 SPEBOGPIDFOOLF-UHFFFAOYSA-N 264.375 3.033 0 50 CGAA O[C@H](CNCc1cccc(Cl)c1)c1ccccc1 19871913 ZXPXMXDBXPXCFH-OAHLLOKOSA-N 261.752 3.163 0 50 CGAA O[C@@H]1/C(=C\c2ccc(C(F)(F)F)cc2)N2CCC1CC2 1395994 WPCZJSSIEMUSDD-SSUFTNFISA-N 283.293 3.133 0 50 CGAA Cc1ccc(N2C(=O)C/C(=C\c3ccccc3)C2=O)cc1 208442285 CNQYURAYAFNVRO-RVDMUPIBSA-N 277.323 3.342 0 50 CGAA O=C1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1 400263 WBXUSDQHJRQUMR-UHFFFAOYSA-N 285.730 3.179 0 50 CGAA O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCCCCC1 2995963 UQZLFDMKQFVOAF-UHFFFAOYSA-N 293.235 3.398 0 50 CGAA Cc1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)cc1 251465264 IPYSCUISSQMNSR-OAGGEKHMSA-N 273.376 3.213 0 50 CGAA Sc1nnc(-c2ccccc2OCc2ccccc2)[nH]1 5647203 SCIYSAYGGSLIHD-UHFFFAOYSA-N 283.356 3.339 0 50 CGAA CCOc1ccc(-n2cc(-c3ccc(C)cn3)nn2)cc1 2325818280 HLTDYZHFUFUQBQ-UHFFFAOYSA-N 280.331 3.036 0 50 CGAA Cc1cnc(CNC(=O)[C@@H](CC(C)C)c2ccccc2)[nH]1 913215152 CIPNJDKXYNZXEE-HNNXBMFYSA-N 285.391 3.164 0 50 CGAA COc1ccc(C(=O)Nc2ccc(O)c(C)c2C)cc1 77832 ZKYLXVKQIHTRNU-UHFFFAOYSA-N 271.316 3.270 0 50 CGAA Cc1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1 82668 HWFAJECELSYMLA-UHFFFAOYSA-N 287.388 3.133 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1C 360263 PTFUCNHTEUMKED-UHFFFAOYSA-N 290.750 3.369 0 50 CGAA COc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1OC 364159 NMUOJBJFJVHYKY-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA CCOC(=O)CSc1nc2cc(Cl)ccc2o1 1387291 BQHXRIVUWVRFII-UHFFFAOYSA-N 271.725 3.136 0 50 CGAA c1ccc(Cc2nc3ccc4nsnc4c3[nH]2)cc1 1414223 QFWKHAVJIWOKEU-UHFFFAOYSA-N 266.329 3.158 0 50 CGAA CCOP(=O)(OCC)C(F)(F)Br 2170209 QRADKVYIJIAENZ-UHFFFAOYSA-N 267.006 3.198 0 50 CGAA O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCCC1 3451071 PEXPEVKGGIPCTF-UHFFFAOYSA-N 288.391 3.042 0 50 CGAA c1ccc(OCCCCn2nnc3ccccc32)cc1 4487661 FEQSEVWGNSAFNK-UHFFFAOYSA-N 267.332 3.291 0 50 CGAA CC(C)[C@@H](CCC(=O)Nc1ccccc1Cl)C(=O)O 4807104 LIXOSXSDRLOLFQ-SNVBAGLBSA-N 283.755 3.416 0 50 CGAA Cc1ccc(Nc2nc3ccccc3n3nnnc23)c(C)c1 4822125 OCWUBUQUQXKMFP-UHFFFAOYSA-N 290.330 3.033 0 50 CGAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C)cc2)C1 4990200 GIBGRCULXLOSPB-KRWDZBQOSA-N 288.435 3.075 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1 29507174 VQLXNQCXISBWJH-CYBMUJFWSA-N 290.363 3.025 0 50 CGAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CCCO1 9503162 VDECCDDHAYDKTA-SNVBAGLBSA-N 293.672 3.476 0 50 CGAA Cc1ccc(N2C(=O)C[C@@H](Cc3ccccc3)C2=O)cc1C 101388882 KIXCZDJGLIKMHV-MRXNPFEDSA-N 293.366 3.426 0 50 CGAA COc1ccnc(CSC[C@@H](CC(C)C)OC)c1OC 419463949 MJDVSPWKUCIPAR-GFCCVEGCSA-N 299.436 3.393 0 50 CGAA CCc1cc(CN(C)Cc2ccnc3ccccc23)on1 65493249 VHZYRAGTRHRUIE-UHFFFAOYSA-N 281.359 3.417 0 50 CGAA Fc1cccc(CN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101238366 QHYFKHXCSPBMPG-QILLFSRXSA-N 288.410 3.132 0 50 CGAA CC[C@@H](NCc1ccc(OC)nc1)c1cccs1 20186547 GZGBJUSMSSFPRE-GFCCVEGCSA-N 262.378 3.393 0 50 CGAA O=C1c2ccccc2OC[C@]12C[C@@H]2c1ccccc1 4050554 AWXJBGPSGPZWGA-PBHICJAKSA-N 250.297 3.436 0 50 CGAA CCC(CC)n1nccc1NC(=O)c1cc(C(F)F)[nH]n1 1506402663 USADDDRWTVVYNR-UHFFFAOYSA-N 297.309 3.157 0 50 CGAA CC(C)(C)OC(=O)N1CC=C(c2ccccc2N)CC1 113078537 OICNXTQNSADDQN-UHFFFAOYSA-N 274.364 3.293 0 50 CGAA Cc1conc1NC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 230232206 NCVYRDQBVINJNI-JRPNMDOOSA-N 277.368 3.319 0 50 CGAA CC[C@H]1CCCCN1Cc1ccc(OC)c(OC)c1 4988349 WCAJFGFVCQLWJF-AWEZNQCLSA-N 263.381 3.468 0 50 CGAA CCN(Cc1cnn(C)c1)C(=O)c1cc2ccccc2s1 65909081 KLZQYTGXEDTNKY-UHFFFAOYSA-N 299.399 3.297 0 50 CGAA CSC1(C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)CC1 253419799 CVIVQMGQEWMUBJ-TZMCWYRMSA-N 293.407 3.474 0 50 CGAA FC(F)(F)c1nc2ccccn2c1Br 36533761 UWFXWNIDZUWCAY-UHFFFAOYSA-N 265.032 3.116 0 50 CGAA CC[C@@H](C)NC(=O)Nc1ccccc1-n1ccc(C)n1 151075384 KRZSKDNPDBNAJY-LLVKDONJSA-N 272.352 3.101 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3ncoc3C)cc2)c1C 360940416 ZEFYTEIQURYRSS-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA COc1cc(CNC(=O)C(C)(C)C)ccc1OC(C)C 71376034 UJFDBSFMKPFFCV-UHFFFAOYSA-N 279.380 3.145 0 50 CGAA c1cc(Cc2noc([C@H]3C[C@H]3C3CCCCC3)n2)no1 241965713 UVBLUCKHGJHNHR-STQMWFEESA-N 273.336 3.332 0 50 CGAA FC(F)(F)c1ccc(-c2nc(C3CC3)n[nH]2)cc1 41161115 VODLXNGVKGJKJL-UHFFFAOYSA-N 253.227 3.368 0 50 CGAA O=C(NCCCC[C@H]1CCCO1)c1nccc2ccccc12 426493307 VKSGDJRRGHBVSA-HNNXBMFYSA-N 298.386 3.314 0 50 CGAA Cc1ccsc1CN(C(=O)[C@H](C)n1ccnc1)C1CC1 426397329 CKRTXQFRINTTSB-LBPRGKRZSA-N 289.404 3.005 0 50 CGAA Cc1nc[nH]c1CN1CCC[C@H](c2ccccc2)C1 97660461 QPXUMIOLEFEINN-HNNXBMFYSA-N 255.365 3.098 0 50 CGAA Cc1cccc(OC(C)(C)c2nc([C@H]3CCOC3)no2)c1 96139934 PXLLSPVRCZUZFR-LBPRGKRZSA-N 288.347 3.196 0 50 CGAA COc1cccc([C@@H](C)N(C)Cc2cncn2C2CC2)c1 244633308 GATILCUYZRIJKU-CYBMUJFWSA-N 285.391 3.420 0 50 CGAA CC(C)c1cc(-c2nc(C3(C)CCCC3)no2)n[nH]1 624751723 ARSREKXAURLZNG-UHFFFAOYSA-N 260.341 3.415 0 50 CGAA FC(F)Oc1ccc(S)c(Br)c1 263623405 HDLAASOHGXLAIN-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA Cc1cc(C)c(Cn2ccnc2-c2ccncc2)cn1 1940196335 DAEBYGCYDOXSJJ-UHFFFAOYSA-N 264.332 3.005 0 50 CGAA Cc1ccc(CN(Cc2nnc(C)s2)C2CC2)s1 299771639 VCDBARBIPOWKAO-UHFFFAOYSA-N 279.434 3.381 0 50 CGAA C[C@@H](NC(=O)c1ccc(O)cc1F)C1=CCCCC1 828912021 ATEOBZIHFVFHOS-SNVBAGLBSA-N 263.312 3.150 0 50 CGAA CN(Cc1ccc(C(F)(F)F)c(F)c1)CC(C)(C)CO 670473587 PQLMWFJSXDPZTD-UHFFFAOYSA-N 293.304 3.295 0 50 CGAA C[C@@H](O)[C@H](C)CNc1ccc(C(F)(F)F)cc1F 1875360548 DJDGYEMKDKEMNK-HTQZYQBOSA-N 265.250 3.273 0 50 CGAA c1cc(Cc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)ccn1 1875384160 DBVKVVYHWMFORN-NQIIRXRSSA-N 294.398 3.145 0 50 CGAA Cn1ccc2ccc(N[C@H]3CCCc4c[nH]nc43)cc21 1875268421 LYCQUSNJENDCHS-AWEZNQCLSA-N 266.348 3.391 0 50 CGAA Cc1cc(-c2nc(C(C)(C)Cc3ccccc3)no2)n[nH]1 278324026 XUSWNQBZWNNBGH-UHFFFAOYSA-N 282.347 3.288 0 50 CGAA C[C@@H](CO)CSCC(=O)C12CC3CC(CC(C3)C1)C2 170641675 RNDBKLIEYOUPSL-IKMFHRHGSA-N 282.449 3.134 0 50 CGAA Cc1cccc(N2C[C@H](c3ccsc3)O[C@H](C)C2)n1 302239820 MVWRQIFTZLVPBB-TZMCWYRMSA-N 274.389 3.418 0 50 CGAA Cc1nc([C@H]2CCCN2C(=O)C[C@H](C)C(C)(C)C)no1 408101703 RQLXONYNJURWGF-CMPLNLGQSA-N 279.384 3.114 0 50 CGAA O=C(CCc1ccco1)NC[C@@H]1CCO[C@H]1c1ccccc1 190259570 QRPZGCDENVCFCU-YJBOKZPZSA-N 299.370 3.106 0 50 CGAA COC[C@@H](N[C@@H]1CCOC2(CCCC2)C1)c1ccccc1 562078193 VTCAKKNPZCSYSJ-IAGOWNOFSA-N 289.419 3.456 0 50 CGAA C[C@@H](CN1CCCCCC1)NCc1nc2ccccc2o1 1506406457 IYHLDTIGRNHIIO-AWEZNQCLSA-N 287.407 3.182 0 50 CGAA Cc1ccc(NC(=O)NC(C)(C)C2CCC2)c(C)n1 331854561 JFVMEQOXYSURLI-UHFFFAOYSA-N 261.369 3.399 0 50 CGAA CCSc1cccnc1C(=O)NCC1(SC)CCC1 451273218 YPNFEOIAOVPTJP-UHFFFAOYSA-N 296.461 3.209 0 50 CGAA CC[C@H](C)C(=O)Nc1cc(Cl)ccc1C(=O)O 5049084 QQNHQFGUVXDDPO-ZETCQYMHSA-N 255.701 3.023 0 50 CGAA Cc1ccc(N[C@@H]2CCCN(Cc3cnn(C)c3)C2)cc1C 12198875 DVBLRVGQWNNTHW-GOSISDBHSA-N 298.434 3.113 0 50 CGAA COc1ccc([C@H](CC(=O)N(C)C)c2ccccc2)cc1 14959882 WZQWMPOYHHSJCZ-QGZVFWFLSA-N 283.371 3.305 0 50 CGAA N[C@@H](c1ccc(Br)cc1)C(F)(F)F 19503296 ZUFCCCNTJRQNCF-ZETCQYMHSA-N 254.049 3.011 0 50 CGAA O=C(NCc1ccc(-c2cnc[nH]2)cc1)[C@H]1CC12CCCC2 633524482 ZZZUPAQFWDBXKS-OAHLLOKOSA-N 295.386 3.273 0 50 CGAA CCS[C@@H]1CCC[C@H]1NC(=O)c1c(Cl)ccnc1C 585086594 NUTPQRMDXZBJTD-VXGBXAGGSA-N 298.839 3.447 0 50 CGAA CC[C@@H](C)C[C@@H](C)NC(=O)CCc1ccc(C(=O)O)cc1 263548639 VIKBZOLXXRMAHM-CHWSQXEVSA-N 291.391 3.258 0 50 CGAA O=C(Nc1ccc(-c2cccc(O)c2)cc1)c1cncnc1 1147433977 MBGOEICMJVOOAW-UHFFFAOYSA-N 291.310 3.102 0 50 CGAA COc1cccc(CCNC(=O)Nc2ccccc2)c1 389303 YPSYXUBLMDBHFP-UHFFFAOYSA-N 270.332 3.059 0 50 CGAA O=C(Cn1ccc2ccccc21)Nc1ccc(F)cc1 581766 JHBLFVOTJXXZNS-UHFFFAOYSA-N 268.291 3.419 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 100047728 GZSPWMKNGRWRKI-RRCSTGOVSA-N 297.329 3.084 0 50 CGAA CCCNC(=O)N1c2ccc(F)cc2CC[C@H]1C 2980401 AEFKGNKHEBGABF-SNVBAGLBSA-N 250.317 3.086 0 50 CGAA Cc1cc(N2CC[C@H](CSc3ccccc3)C2)cnn1 2325802166 NAZXEZXBRBLFPB-AWEZNQCLSA-N 285.416 3.404 0 50 CGAA CC(C)c1cc(CN[C@H](c2ccccc2)c2ncc[nH]2)on1 126913603 IEWNTYGVTOLIFR-MRXNPFEDSA-N 296.374 3.400 0 50 CGAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 35560 DMNSGHHYFFIIPO-UHFFFAOYSA-N 293.681 3.460 0 50 CGAA CO[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)c1ccccc1 301486 WZYVUGHPWLRBDM-MRXNPFEDSA-N 283.327 3.215 0 50 CGAA Cc1nnc2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3n12 310139 UMMZHNHWLVZFAF-RYUDHWBXSA-N 295.390 3.068 0 50 CGAA COc1ccc(OC)c(NC(=O)N(C(C)C)C(C)C)c1 395378 CTZWJRNAWXFHKO-UHFFFAOYSA-N 280.368 3.355 0 50 CGAA CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@H]1C 444577 QCYDSQSUUWYGNY-JTQLQIEISA-N 285.372 3.477 0 50 CGAA COc1ccc(CNC(=O)CCCc2ccccc2)cc1 458433 SHDMHHKAGOMFRV-UHFFFAOYSA-N 283.371 3.334 0 50 CGAA Cc1ccc2[nH]cc(CCNC(=O)Cc3cccs3)c2c1 2210175 PGTZCZCBBVZWLH-UHFFFAOYSA-N 298.411 3.439 0 50 CGAA Cc1ccc(NC(=O)CSc2ncccn2)cc1Cl 2623259 BMPDOWAQBJJPPO-UHFFFAOYSA-N 293.779 3.169 0 50 CGAA c1ccc2c(CNCCc3ccc4c(c3)OCO4)c[nH]c2c1 2901941 LXGSJPHFGXKUIG-UHFFFAOYSA-N 294.354 3.229 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2F)c(OC)c1 3615239 KRZUTFMRNHCZKT-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccc(C)cc2)cc1 6699061 NPBZVXDJJNCFCX-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA O=C(Nc1ccccc1)c1cn(-c2ccccc2)cn1 226754152 XWFCJRVSSDSMKC-UHFFFAOYSA-N 263.300 3.125 0 50 CGAA Cc1ccc(-c2noc(-c3cccc(N)c3)n2)cc1 8701879 LPWJAGIYFFVSPY-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA Cc1ccsc1CN1CCN(c2ccccc2)CC1 55543640 BDCMGQHOYWJYJL-UHFFFAOYSA-N 272.417 3.379 0 50 CGAA Cc1ccc(NC(=S)N2CCCC2)cc1Cl 6076897 ZFRURDKHDSUGFQ-UHFFFAOYSA-N 254.786 3.441 0 50 CGAA COC(=O)c1cccc(-c2nc3ccccc3o2)c1 20136198 ULHJVBFZZYKZDP-UHFFFAOYSA-N 253.257 3.281 0 50 CGAA CCSc1cccc(CN[C@@H]2CC[C@H](C(=O)O)C2)c1 424609586 CHMHADBYAJTVKL-QWHCGFSZSA-N 279.405 3.142 0 50 CGAA FC(F)(F)CCc1ccnc(NCc2ccoc2)n1 71551814 HIGUVCSSGLVUNX-UHFFFAOYSA-N 271.242 3.177 0 50 CGAA Cc1ccsc1CN(C)C(=O)N[C@H]1CCC[C@H]1F 334626711 KQJWTIPFZVLZEZ-MNOVXSKESA-N 270.373 3.089 0 50 CGAA O=C1CN=C(c2ccco2)c2c(sc3c2CCCC3)N1 71771648 XDOSKBHYKPMEQV-UHFFFAOYSA-N 286.356 3.009 0 50 CGAA CNc1nc(Nc2cccc([C@H](C)O)c2)nc2ccccc12 41146554 GVWSIUNZGLPEGH-NSHDSACASA-N 294.358 3.468 0 50 CGAA Cc1ccc(CN(C)C(=O)NCCCOC2CCCC2)o1 194095434 ZDBSGOFZPUMHTA-UHFFFAOYSA-N 294.395 3.079 0 50 CGAA CN(CCc1ccccn1)C[C@H]1CCOc2ccccc2C1 95497782 RTWDLCODONEOCR-INIZCTEOSA-N 296.414 3.197 0 50 CGAA CNC(=O)CCN(C)Cc1cccc2c1oc1ccccc12 252482716 DMJCZQFXRHDQAZ-UHFFFAOYSA-N 296.370 3.154 0 50 CGAA CCCC[C@@H](NC(=O)c1cc[nH]c1)c1cccnc1 822830949 YSNNQUWPZMTBCL-CQSZACIVSA-N 257.337 3.071 0 50 CGAA COc1cc2c(cc1OC)CN([C@@H]1C[C@H]3CC[C@H]1C3)CC2 824616709 ICZYROTYKRQUPL-DUVNUKRYSA-N 287.403 3.251 0 50 CGAA CC[C@@H](C)CC(=O)Oc1cccc(N=S(C)(C)=O)c1 585135771 AWYJBMHJWGPEMR-LLVKDONJSA-N 283.393 3.387 0 50 CGAA O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1F 65341027 WAOJTEBFVYXERU-UHFFFAOYSA-N 250.200 3.036 0 50 CGAA in-vitro Cc1ccsc1CN(C)C(=O)c1ccc(F)c(O)c1 1506397281 PCJSXFAVRDJLCI-UHFFFAOYSA-N 279.336 3.173 0 50 CGAA CC(=O)c1ccccc1-c1cc(F)cc(C(=O)O)c1 74937790 WSJLXSBWMSEADL-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro CCCc1c(NCc2ncc[nH]2)cnn1-c1ccccc1C 276992889 IPLMSVUPJGCPCR-UHFFFAOYSA-N 295.390 3.468 0 50 CGAA Cc1cccc2c1CN(C(=O)[C@H](C)c1c(C)n[nH]c1C)CC2 277722665 ZKXGJDQFJNITCD-GFCCVEGCSA-N 297.402 3.023 0 50 CGAA Cc1cnc(C2CCN(C(=O)CC(F)(F)F)CC2)s1 278577950 PXTCBWVJKNGMLG-UHFFFAOYSA-N 292.326 3.110 0 50 CGAA Brc1cccc2c1cnn2[C@H]1CCCCO1 88267299 SSJAOWRBTUOVMD-GFCCVEGCSA-N 281.153 3.498 0 50 CGAA in-vitro Fc1ccc([C@@H]2OCC[C@H]2CNCc2cscn2)cc1 585081517 RZTRVQGHPBDIES-WFASDCNBSA-N 292.379 3.150 0 50 CGAA Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(O)n1 681664544 IJKAUXRHCDUVJY-UHFFFAOYSA-N 292.408 3.165 0 50 CGAA CN(Cc1ccc(C(F)(F)F)cn1)c1ccccc1CO 639686277 PXPOBTXTQZVHTD-UHFFFAOYSA-N 296.292 3.229 0 50 CGAA O=c1[nH]c(-c2nc3ccccc3o2)nc2ccc(Cl)cc12 225517909 KVVNLUHJBWSWSW-UHFFFAOYSA-N 297.701 3.385 0 50 CGAA Fc1ccc(C[C@@H]2CCC[C@@H]2Nc2cnccn2)cc1 1506396185 DDDRGENWDFJLGC-ZFWWWQNUSA-N 271.339 3.439 0 50 CGAA O=C(O)c1ccc(-c2ccc(Br)cc2)o1 178821 MYPDSPQSFHXXTF-UHFFFAOYSA-N 267.078 3.407 0 50 CGAA biogenic Cc1ccc(O[C@H](C)c2n[nH]c(=S)n2C)cc1C 16990530 LSTUKJRABJZHAL-SNVBAGLBSA-N 263.366 3.235 0 50 CGAA in-vitro COc1ccc(C(C)C)cc1S(=O)(=O)NC1CCCC1 6745455 RFNQITHZMVOSOY-UHFFFAOYSA-N 297.420 3.040 0 50 CGAA Cn1c(/C=C/c2ccccc2)nnc1-c1ccccc1O 4171721 MHFXEAFCHFLVOM-VAWYXSNFSA-N 277.327 3.358 0 50 CGAA Cc1cc(OC[C@H](O)CN[C@@H](C)CC2CC2)ccc1Cl 20388350 DTVSXZBIZMYVOZ-GXTWGEPZSA-N 297.826 3.166 0 50 CGAA CC[C@H](Oc1ccccc1C)C(=O)Nc1cc(C)on1 13744842 BPHNOHVOJDAVDW-LBPRGKRZSA-N 274.320 3.088 0 50 CGAA O=C(O)CCCCSc1ncncc1-c1ccccc1 5738602 SDZNMNSTQPRPEZ-UHFFFAOYSA-N 288.372 3.491 0 50 CGAA CNC(=O)C[C@H](c1cccc(O)c1)c1ccccc1Cl 15074541 HNTBJHYYRUUDQT-CQSZACIVSA-N 289.762 3.314 0 50 CGAA Cc1cc(S(=O)(=O)N[C@@H](C)c2ccccc2)ccc1F 16578924 MTNRGOMGFZCLDK-LBPRGKRZSA-N 293.363 3.174 0 50 CGAA COc1ccc2nc(COc3cccc(C)c3)[nH]c2c1 16903871 VFJSYAPZOOTDPH-UHFFFAOYSA-N 268.316 3.459 0 50 CGAA Cc1ccc2c(=O)n([C@H](C)Cc3cccc(C)n3)cnc2c1 200586101 NTDKBUPUAKFWPE-CQSZACIVSA-N 293.370 3.212 0 50 CGAA NCCCCC[C@@H](O)c1cccc(C(F)(F)F)c1 4237852 QTPAKWYRDDFXGJ-GFCCVEGCSA-N 261.287 3.258 0 50 CGAA in-vitro Cc1ccc(F)c(C(=O)N(C)CCc2ncc(C)s2)c1 124370950 SRTNLLHTTPONNU-UHFFFAOYSA-N 292.379 3.214 0 50 CGAA CC1=CCC[C@H](C)[C@H]1CNc1ccc(C(N)=O)cc1 191037723 HSVQWALMFMYQQK-WFASDCNBSA-N 258.365 3.190 0 50 CGAA Cc1nc(C[C@@H]2CCCN(CCSC(C)(C)C)C2)no1 369223353 FBJGNBWYWPGARQ-ZDUSSCGKSA-N 297.468 3.164 0 50 CGAA C[C@@H](NC(=O)c1ccccc1F)c1nc2ccccc2[nH]1 307996 PAAKKBWXBDTPRW-SNVBAGLBSA-N 283.306 3.193 0 50 CGAA COc1ccc(NC(=O)N(C(C)C)C(C)C)cc1 396196 VMOHKOVPUYSVBJ-UHFFFAOYSA-N 250.342 3.346 0 50 CGAA COc1ccc(OC)c(NC(=O)SC(C)C)c1 398025 YCGNZEDTTMSKFU-UHFFFAOYSA-N 255.339 3.377 0 50 CGAA CCc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 2378358 QDQFMUNMHVYHFQ-UONOGXRCSA-N 260.333 3.323 0 50 CGAA O=Cc1ccc(OCCOC(=O)Nc2ccccc2)cc1 2983217 GBEQEETYPLBLGM-UHFFFAOYSA-N 285.299 3.127 0 50 CGAA CC[C@H](C)NC(=O)CSCc1ccccc1Cl 2959948 AJMCVXFMQUUROH-JTQLQIEISA-N 271.813 3.488 0 50 CGAA CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 3872686 NLDDIKRKFXEWBK-CQSZACIVSA-N 294.391 3.234 0 50 CGAA in-man,metabolite CC(=O)Oc1cccc(C(=O)Nc2cc(C)ccc2C)c1 4843178 MYTDECCCYMVRFE-UHFFFAOYSA-N 283.327 3.481 0 50 CGAA COc1ccccc1NC(=O)c1ccc(F)cc1F 6584391 TWUFRSPUHHHAKQ-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA Cc1cc(C)c(S(=O)(=O)NC2CCCCC2)cc1C 8714922 WJWMSXBHYLUTLP-UHFFFAOYSA-N 281.421 3.223 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1Cc1ncccc1C(=O)O 65452781 GBFLGULREGJXBE-KRWDZBQOSA-N 296.370 3.425 0 50 CGAA Cc1ccccc1-n1cnnc1CCc1ccccc1O 67881604 ZMWSJVIQZZJTAY-UHFFFAOYSA-N 279.343 3.067 0 50 CGAA CN1CCC(Cc2noc(-c3sccc3Cl)n2)CC1 67742410 BBTFVKFRFLDGLB-UHFFFAOYSA-N 297.811 3.336 0 50 CGAA CC1(C)CC(=O)c2ccc(Br)cc2O1 34360943 QCVDUIIUXMKXQC-UHFFFAOYSA-N 255.111 3.193 0 50 CGAA COCc1cccc(C(=O)N(C)c2ccc(Cl)nc2)c1 253426631 HVEVDKISABQGEY-UHFFFAOYSA-N 290.750 3.158 0 50 CGAA O=C(NC(C(F)(F)F)C(F)(F)F)OC1CCCC1 198256 TZAISGSBDSYNKI-UHFFFAOYSA-N 279.180 3.148 0 50 CGAA biogenic CC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1 385996 ZYGYUTDWDSWBHQ-NSHDSACASA-N 260.318 3.039 0 50 CGAA NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867693 ZGXDEBIWPKVUIF-UHFFFAOYSA-N 283.718 3.049 0 50 CGAA CCCCCc1nnc(NC(=O)c2ccncc2F)s1 78061156 VNMQXVPZKJKLAU-UHFFFAOYSA-N 294.355 3.057 0 50 CGAA Cc1ccc(CN(C)C(=O)c2c[nH]c3ncccc23)cc1 339990354 ZQXPTRRHRGWKBD-UHFFFAOYSA-N 279.343 3.144 0 50 CGAA O=c1c2ccncc2[nH]n1-c1c(Cl)cccc1Cl 72194095 ASXDOYMNDNXVBE-UHFFFAOYSA-N 280.114 3.021 0 50 CGAA COc1ccc(O)c(-c2nncc3ccccc23)c1 426410414 CGFOJNIWVSXAKT-UHFFFAOYSA-N 252.273 3.011 0 50 CGAA CCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc3[nH]ccc3c1)C2 95377186 AIKIDMVKEQLLJB-FUHWJXTLSA-N 297.446 3.474 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@H](O)CNC1CCCC1)C2 243932525 BWWGWNBYWLQPPZ-DNMXQMFDSA-N 295.467 3.111 0 50 CGAA NC[C@H]1CC[C@H](c2nnc(-c3cccs3)o2)CC1 253497117 NVFRHKOUUGZFCK-MGCOHNPYSA-N 263.366 3.031 0 50 CGAA CCc1oc2ccccc2c1CN1CC[C@@H](OC)C1 353894662 DYNHJSXOATZYCS-GFCCVEGCSA-N 259.349 3.216 0 50 CGAA Cc1nn(CC(=O)O)c(C)c1-c1ccc(OC(C)C)cc1 534662000 HXVOKWOOKYHEOS-UHFFFAOYSA-N 288.347 3.039 0 50 CGAA COc1cccc2c(=O)n(C3(C4CCCC4)CC3)cnc12 584887528 SWIKHYFXDMYRSM-UHFFFAOYSA-N 284.359 3.084 0 50 CGAA C[C@@H]1[C@@H](c2ccccc2)CCN1c1cc(Cl)nnc1O 872474163 AGHXULGCZBHIJB-PWSUYJOCSA-N 289.766 3.218 0 50 CGAA CC(C)[C@@H](Cc1ccc(Cl)cc1)NC(=O)N1CCC1 1875254153 ASUHBUFQPXGOGX-CQSZACIVSA-N 280.799 3.322 0 50 CGAA Cc1ccc2c(OC[C@@H]3C[N@@]3CC(C)C)cccc2n1 1875379466 RDFRAXZZBVJOQN-IFXJQAMLSA-N 270.376 3.262 0 50 CGAA O[C@H]1CC[C@H](N[C@H]2C[C@@H]3C[C@H]2C[C@@H]3c2ccccc2)CC1 1875310984 ILEUFNLROHQRRJ-VIUKOLAESA-N 285.431 3.462 0 50 CGAA O=C(Nc1cccc(-c2cnc[nH]2)c1)c1cccn1C1CC1 952986973 HQBKVVHTNXAONT-UHFFFAOYSA-N 292.342 3.465 0 50 CGAA C[C@@H](CNC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1775996364 FXNPJVYYZBGGCK-LBPRGKRZSA-N 294.358 3.488 0 50 CGAA O=C(Nc1ccc2c(c1)NCCC2)[C@H]1CC1(Cl)Cl 170676996 SDJLTYYSUYWATF-SNVBAGLBSA-N 285.174 3.177 0 50 CGAA COc1ccc([C@@H](NCCC[C@@H](C)O)C(C)C)cc1 279202663 XMJGCFHMGDDDCE-CJNGLKHVSA-N 265.397 3.143 0 50 CGAA CO[C@@H]1CCC[C@@H]1OC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 225422380 WPIISNQUGZCRQI-CRWXNKLISA-N 266.381 3.336 0 50 CGAA CN(C)C(=O)c1ccc(Cl)cc1NCC[C@H]1CCCO1 189615200 SEFGIYJZMMHYNF-GFCCVEGCSA-N 296.798 3.023 0 50 CGAA Cc1ccc(S(=O)(=O)/N=[S@@](\C)c2ccccc2)cc1 136324 XMOIPBDNUQHKJO-GOSISDBHSA-N 293.413 3.175 0 50 CGAA Cc1noc([C@@H]2CC[C@H](NCc3sccc3C)C2)n1 1615614367 FNRWEAJVLRELDC-NEPJUHHUSA-N 277.393 3.174 0 50 CGAA CCN(CCCOCc1ccccc1)C[C@@H]1CCCCO1 1529188839 DURKWOHYAFQHQU-SFHVURJKSA-N 291.435 3.484 0 50 CGAA Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H]2C[C@@]2(C)C1 1772810091 HKGFEZVVKFQQDF-DIFFPNOSSA-N 286.350 3.026 0 50 CGAA CC(C)NC(=O)c1cccc(NC(=O)c2cccs2)c1 12382610 UFCJGEMBECGPRB-UHFFFAOYSA-N 288.372 3.139 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccccc1Cl 13325635 UGIFPHKPUZOVQV-UHFFFAOYSA-N 264.712 3.451 0 50 CGAA COc1cccc2c(C)cc(N3C[C@@H](C)O[C@H](C)C3)nc12 16671230 NDZFBWYUBQTKDU-CHWSQXEVSA-N 286.375 3.165 0 50 CGAA c1cn(C[C@@H]2CCCO2)c(-c2ccc3cc[nH]c3c2)n1 1875244580 ORGZAFAJISVADP-AWEZNQCLSA-N 267.332 3.210 0 50 CGAA Cc1cc(C)cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1 4794909 QNUHUHOPGVWUQM-ZIAGYGMSSA-N 275.348 3.133 0 50 CGAA COCc1ccc([C@@H]2CCCN2CC2(O)CCCCC2)o1 131298379 RFZJGVDXXYIEBG-HNNXBMFYSA-N 293.407 3.258 0 50 CGAA Cc1cc(C(F)(F)F)nn1CC[C@@H]1CCCCN1C 906506807 BURKJLIYUUVDNR-NSHDSACASA-N 275.318 3.085 0 50 CGAA O=C1Nc2ccccc2CC[C@H]1N1CCCCCCC1 252496976 PWUYHPPKVWCEAM-MRXNPFEDSA-N 272.392 3.206 0 50 CGAA Cc1cc(C(=O)NCc2ccc(Cl)cc2)nn1C(F)F 341256623 GQFUWELAZDRJQL-UHFFFAOYSA-N 299.708 3.170 0 50 CGAA O=C(CNc1ccc(-c2cccs2)c(F)c1)N1CCC1 2325806040 OAWIMHPDRJNFKV-UHFFFAOYSA-N 290.363 3.198 0 50 CGAA Cn1nc(-c2ccccc2)cc1-c1cccc2c1CC(=O)N2 2325870287 QVDNOLYVDNKSPE-UHFFFAOYSA-N 289.338 3.249 0 50 CGAA Clc1ccc(Cc2nc(-c3ccccn3)no2)cc1 259522 DOJDGAPVUSRIOL-UHFFFAOYSA-N 271.707 3.376 0 50 CGAA COc1cccc(NC(=S)NCCc2ccccc2)c1 302204 WZLXFIBSGWOWNA-UHFFFAOYSA-N 286.400 3.224 0 50 CGAA CSC(=S)N(C)c1nc2ccccc2s1 313846 SHZWUVHDEYKFGY-UHFFFAOYSA-N 254.405 3.380 0 50 CGAA Cc1cc(C)c(-n2nnnc2SC(C)C)c(C)c1 360942 CERUDYOTLIYTBD-UHFFFAOYSA-N 262.382 3.088 0 50 CGAA O=C(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 443232 OFPVZEUCPPSOOF-UHFFFAOYSA-N 290.775 3.467 0 50 CGAA Cc1nnc(Nc2ccc3c(c2)OCO3)c2ccccc12 1300505 IBDKKLFMDGNLGZ-UHFFFAOYSA-N 279.299 3.411 0 50 CGAA COc1ccccc1CNCc1cccc(OC)c1OC 2578309 ITRMJOZSYTVDNL-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)NCCCc1ccccc1 2983272 BWYSNKBLRLJIRR-HNNXBMFYSA-N 283.371 3.203 0 50 CGAA OC[C@@H]1Cc2ccccc2[C@]2(c3ccccc3)C[C@H]12 4533382 NKHYBFKYBMPCFR-BMGDILEWSA-N 250.341 3.157 0 50 CGAA Cc1cccc(NC(=O)CN2CCc3ccccc3C2)c1C 7782737 AWVZCTNVRBKWHL-UHFFFAOYSA-N 294.398 3.300 0 50 CGAA COC(=O)c1ccc(-c2ccc(OC)c(Cl)c2)o1 8560694 XIKHUZKMBHLNAD-UHFFFAOYSA-N 266.680 3.395 0 50 CGAA CCOC(=O)c1oc2ccccc2c1-n1cccc1 9236123 ASDISEGSSRVOQF-UHFFFAOYSA-N 255.273 3.400 0 50 CGAA CC[C@@H]1CCC[C@H](CN(C)C[C@H]2CCN(C(C)=O)C2)C1 248495884 QNCYXFPQXKCOQV-IXDOHACOSA-N 280.456 3.003 0 50 CGAA CC(C)(C(=O)O)[C@@H](N)c1cc(Cl)cc(Cl)c1 309157428 TYQJZQYNBISFNU-VIFPVBQESA-N 262.136 3.104 0 50 CGAA O=C(CCc1cccc2ccccc12)NCc1ccncc1 67338869 XBOBUCDVFWFVJE-UHFFFAOYSA-N 290.366 3.484 0 50 CGAA Cc1cc(C)c(OCCCCN2CCNCC2)c(Cl)c1 20272770 MSKDPJONWHZOPG-UHFFFAOYSA-N 296.842 3.021 0 50 CGAA CC[C@@H]1c2cccn2CCN1C(=O)c1sc(C)nc1C 20537258 RYGATDTXBQXKHX-GFCCVEGCSA-N 289.404 3.169 0 50 CGAA COc1cc2ccccc2cc1CNC[C@@]1(O)CCC[C@@H]1C 449343726 MPPNHBXHQUPFCH-LIRRHRJNSA-N 299.414 3.489 0 50 CGAA Cc1cc(C(=O)Nc2ccccn2)c2cc(F)ccc2n1 541400 DUWFULASKFLDFW-UHFFFAOYSA-N 281.290 3.330 0 50 CGAA CCn1cc(C(=O)Nc2nc3ccc(C)cc3s2)cn1 2762452 LQJOZYPNZZASCG-UHFFFAOYSA-N 286.360 3.073 0 50 CGAA FC(F)(F)c1nnc(N2CC[C@H]3CCCC[C@H]32)s1 154187777 GALHKWHZNWZLTJ-HTQZYQBOSA-N 277.315 3.326 0 50 CGAA Cc1nc(CNc2ccc3cc[nH]c3n2)nc2c1CCCC2 72412408 INZXWKBLQIVGIZ-UHFFFAOYSA-N 293.374 3.152 0 50 CGAA c1ccc([C@@H]2CCCN(c3ncnc4[nH]cnc34)CC2)cc1 32592901 DMABRQYKVWPUGH-CQSZACIVSA-N 293.374 3.127 0 50 CGAA COCCOC(=O)N1CCCC[C@@H]1c1cccc(OC)c1 72157926 YTCZPEUCFKPQHC-OAHLLOKOSA-N 293.363 3.005 0 50 CGAA COc1ccc2c(OCc3cc(C)on3)ccnc2c1 156994166 MDZQKDXLCRBIHJ-UHFFFAOYSA-N 270.288 3.119 0 50 CGAA CC(C)c1nn(-c2ccccc2)c(N)c1Br 71792216 LHXQYRWHGLPYTB-UHFFFAOYSA-N 280.169 3.340 0 50 CGAA CC(C)n1nccc1C(=O)N[C@@H](C)C1=CCCCC1 216172920 NXWINYFFBDEDOG-LBPRGKRZSA-N 261.369 3.083 0 50 CGAA Cc1ccc2c(c1)cc(CN1CCC[C@@H](N(C)C)C1)n2C 215063328 ZALZOCLZPTXPTP-MRXNPFEDSA-N 285.435 3.013 0 50 CGAA CN(Cc1cc(F)cc(Cl)c1)Cc1noc(C2CC2)n1 216027997 YVAMJWGIYPSXSC-UHFFFAOYSA-N 295.745 3.372 0 50 CGAA CCCc1nnc(S[C@@H](C(=O)OC)c2ccsc2)o1 241132943 JNLPUFYKAXJYKV-SNVBAGLBSA-N 298.389 3.090 0 50 CGAA CN(C[C@H]1CCCCO1)C(=O)c1scc2c1CCCC2 220286838 GAOLDZKQFUYVIF-CYBMUJFWSA-N 293.432 3.268 0 50 CGAA CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N 40169757 AOHCRNNMGWJHKG-UHFFFAOYSA-N 284.237 3.013 0 50 CGAA Cc1nnc(-c2ccc(CCc3c(C)n[nH]c3C)cc2)o1 82137639 RYSCVXBVYNSYKU-UHFFFAOYSA-N 282.347 3.170 0 50 CGAA CC(C)COc1cc(F)cc(-c2ccc(N(C)C)nn2)c1 96131765 CKWDHVKMUBWVEE-UHFFFAOYSA-N 289.354 3.384 0 50 CGAA O=C(c1cccnn1)N1CCCC[C@H]1CCc1ccccc1 91829102 BMROOZIGJJWKFF-INIZCTEOSA-N 295.386 3.104 0 50 CGAA COc1cccc([C@@H]2CCN(Cc3ccncc3)C2)c1OC 97743214 VDXSSQKZBZVWCW-OAHLLOKOSA-N 298.386 3.088 0 50 CGAA c1ccc(CCCNc2nnc(C3CCC3)o2)cc1 95385332 FQCJURHGIDVQFG-UHFFFAOYSA-N 257.337 3.382 0 50 CGAA O=c1c2ccccc2ncn1Cc1sccc1Cl 253400549 UJBUMKCQFFJMEN-UHFFFAOYSA-N 276.748 3.160 0 50 CGAA C[C@@H](c1ccc(Cl)cc1)N1CCC[C@@H](c2nnc[nH]2)C1 257365125 OEHZBBYFDTUIEI-WCQYABFASA-N 290.798 3.399 0 50 CGAA Cc1ccc([C@@H]2NC(=O)c3ccc(F)cc3N2)c(F)c1 877849240 SGNZGKGCXAMLAC-AWEZNQCLSA-N 274.270 3.127 0 50 CGAA CN1CCC[C@@H]1c1nc(-c2nccc3ccccc23)no1 952883253 SNECPHKCFMPHPQ-CYBMUJFWSA-N 280.331 3.052 0 50 CGAA C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1ncc(-c2ccccc2)[nH]1 1775986285 OOOLRJXWNJGCQX-IVMMDQJWSA-N 295.386 3.396 0 50 CGAA CC/C=C/CC(=O)N1CC[C@H](c2sccc2C)[C@@H](O)C1 1565507173 UQCATSIOQZZOLT-CTXXGXLOSA-N 293.432 3.090 0 50 CGAA O=C1COc2ccc(-c3cc(F)cc4cccnc34)cc2N1 1239093729 HXQPUWTVBOYNIS-UHFFFAOYSA-N 294.285 3.372 0 50 CGAA Cc1cnccc1CCN[C@@H]1CS[C@H](C(C)C)C1 277060898 DHLAFZIBDADHFN-GJZGRUSLSA-N 264.438 3.052 0 50 CGAA C[C@@H](NC1CCN(C)CC1)c1ncc(-c2ccccc2)o1 584907136 YGFMNSGAXCMTMW-CYBMUJFWSA-N 285.391 3.086 0 50 CGAA CC[C@H](C)Cc1nc(Cc2cccc(OC)c2)no1 585084024 DOYFCJFLQAIBCO-NSHDSACASA-N 260.337 3.258 0 50 CGAA Cc1ccc(CN[C@@H](CC(N)=O)C2CCCCC2)c(C)c1 170592248 BPCSWFSENYKRFG-KRWDZBQOSA-N 288.435 3.217 0 50 CGAA COc1ccccc1NS(=O)(=O)/C=C/c1ccccc1 283771 ZMHKALCGSUOKEO-VAWYXSNFSA-N 289.356 3.108 0 50 CGAA CC(C)COc1ccccc1CN[C@@H](C)c1ccnn1C 192712937 QJQSLLHWQYDORT-AWEZNQCLSA-N 287.407 3.306 0 50 CGAA CC(C)N(CC1CCC1)C(=O)NCCc1cccc(O)c1 193587707 NVRRKKLREIOLEY-UHFFFAOYSA-N 290.407 3.155 0 50 CGAA C[C@@H]1COCC[C@H]1c1nc(CCCc2ccccc2)no1 194887385 JOLJXEOKIAFSAU-UKRRQHHQSA-N 286.375 3.385 0 50 CGAA Cc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C 653471615 SUHZERVAVAOTTR-UHFFFAOYSA-N 252.264 3.399 0 50 CGAA CC[C@@H](Nc1nc(N(C)C)nc(C)c1C)c1ccncc1 1529174664 WMSGYHPEEONNCF-CQSZACIVSA-N 285.395 3.118 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(c1ccc(C(C)=O)cn1)C2 1704299363 OOMLLHWDGLKFQV-NVXWUHKLSA-N 288.391 3.070 0 50 CGAA Cc1ccccc1-c1cccc(CN2C[C@H](O)[C@@H](F)C2)c1 1615707722 HFQAEFDZKGLMGP-ROUUACIJSA-N 285.362 3.177 0 50 CGAA O=C(COc1ccc(F)cc1)Nc1ccc(F)cc1F 5676322 KZHSKZANJAERCW-UHFFFAOYSA-N 281.233 3.121 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)cc1 5262302 QYEVLOMZRGGKAA-UHFFFAOYSA-N 293.363 3.497 0 50 CGAA CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)NC2CC2)C1 5902073 WFBIRXFOCFDIGJ-SECBINFHSA-N 292.448 3.374 0 50 CGAA Cc1sc(-c2ccccc2Cl)nc1C(=O)O 11766553 UBJIVPNQLIHQCM-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA CC(C)CN1CCC[C@@H](Nc2ccc(F)cc2)C1 14964799 TXOKKCWEWMXAFP-OAHLLOKOSA-N 250.361 3.358 0 50 CGAA CC[C@H](OC1CCCCC1)C(=O)NCc1ccco1 155031637 IGSZGRIWXUXANX-AWEZNQCLSA-N 265.353 3.024 0 50 CGAA CC(C)c1nc(COc2ccc([C@H]3CCCN3)cc2)no1 905617983 UNGPCAPSPPKJAA-CQSZACIVSA-N 287.363 3.197 0 50 CGAA O=C(Nc1ccnn1C1CC1)N[C@H]1CCCc2occc21 934513484 FZMHLDWVTJXTDV-LBPRGKRZSA-N 286.335 3.010 0 50 CGAA O=C(Nc1cnc2[nH]ncc2c1)C12CC3CC(CC(C3)C1)C2 1144765804 NPOUPQQUKGISGI-UHFFFAOYSA-N 296.374 3.113 0 50 CGAA c1cc2c[nH]nc2cc1CN[C@H](C1CCC1)C1CC1 453624216 PRMZAJRFQYKRGC-MRXNPFEDSA-N 255.365 3.231 0 50 CGAA C[C@H](NC(=O)CSc1ccccn1)c1ccccc1 51512 HZHTUZCZIRRQLH-LBPRGKRZSA-N 272.373 3.051 0 50 CGAA Clc1ccccc1Cn1nnnc1-c1ccsc1 2325865156 PHRDQVABMNFRMG-UHFFFAOYSA-N 276.752 3.103 0 50 CGAA COc1ccc(F)cc1-c1ncc2cc(C)ccn12 2325870408 WKESIYKWGWAFJX-UHFFFAOYSA-N 256.280 3.457 0 50 CGAA CCC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 69002 XMKWGHSNBBADEB-UHFFFAOYSA-N 265.316 3.350 0 50 CGAA Fc1cc(Br)c(F)cc1Br 117231 GLVMLJCMUBZVTJ-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA in-vitro O=C(O)c1cc(Br)c2ccccc2c1O 235999 ORABWYPHDRBFAX-UHFFFAOYSA-N 267.078 3.006 0 50 CGAA COc1cccc(NC(=O)CSc2ccccc2)c1 379571 CJWJODFZQYCVIZ-UHFFFAOYSA-N 273.357 3.426 0 50 CGAA CC(=O)Nc1ccc(OC(=O)Nc2ccccc2F)cc1 398564 VBAJBKATRXTSDO-UHFFFAOYSA-N 288.278 3.395 0 50 CGAA COc1ccccc1/C=C/C(=O)NC1CCCCC1 435429 LIXUFZFVUKBJMS-VAWYXSNFSA-N 259.349 3.157 0 50 CGAA Cc1cccc(OCC(=O)N(C)c2ccccc2)c1C 461066 GQRMWYVJKISLGB-UHFFFAOYSA-N 269.344 3.345 0 50 CGAA COc1ccc(O[C@H](C)c2nc(-c3ccncc3)no2)cc1 514473 KJXJJJZSQUMJGQ-LLVKDONJSA-N 297.314 3.280 0 50 CGAA CCN(CC)c1ncnc2c1cnn2Cc1ccc(C)cc1 521870 ZDSKCBKVXGAOEE-UHFFFAOYSA-N 295.390 3.029 0 50 CGAA COc1ccccc1CCNCc1cccc(C)c1 2738876 YTXNAWXCOFWDRS-UHFFFAOYSA-N 255.361 3.336 0 50 CGAA CCOCCCNC(=O)c1ccc(Cl)c(Cl)c1 2818746 IWXBCJSBJAFMNH-UHFFFAOYSA-N 276.163 3.150 0 50 CGAA COc1cccc(OC)c1OCCCN1CCC[C@H](C)C1 2822534 HKDQTSCBHMQMJE-AWEZNQCLSA-N 293.407 3.205 0 50 CGAA C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1 4014768 ZKNFCEVODWRXOJ-LBPRGKRZSA-N 293.322 3.446 0 50 CGAA O=C1C[C@@H](c2ccco2)Cc2c1cnn2-c1ccccc1 4992913 JNKRMPKXOHSFMW-LBPRGKRZSA-N 278.311 3.378 0 50 CGAA Cc1cccc(NC(=O)Nc2ccc3c(c2)OCCO3)c1 6731362 LIIVRVZQJNFRPN-UHFFFAOYSA-N 284.315 3.410 0 50 CGAA Cc1ccccc1N1CCN(Cc2cccc(O)c2)CC1 55543506 FZWSTCPRWWHNLK-UHFFFAOYSA-N 282.387 3.023 0 50 CGAA Fc1ccccc1-c1noc2c1CN(CC1CC1)CC2 67884264 LOJNOXPESYFLFP-UHFFFAOYSA-N 272.323 3.249 0 50 CGAA Cc1ccc(NC(=O)CC(C)(C)C(F)(F)F)nc1 252508921 XXHCCZDQDODDIO-UHFFFAOYSA-N 260.259 3.307 0 50 CGAA Cn1c([C@H]2CCCN2C2CCCC2)nc2c1CCCC2 328652331 WISIEQQBRRZAIV-MRXNPFEDSA-N 273.424 3.378 0 50 CGAA CN1CC[C@@H](CNC[C@@H]2CC=CCC2)[C@@H]1c1cccnc1 328634608 MTYUATZHHATNMB-NJAFHUGGSA-N 285.435 3.020 0 50 CGAA Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1 375016 QISMWRZELPZRSK-LBPRGKRZSA-N 283.327 3.215 0 50 CGAA O=C(Nc1cc(Cl)ccc1Cl)C(F)(F)F 1725716 ZMSPWYGZEBCPEP-UHFFFAOYSA-N 258.026 3.494 0 50 CGAA biogenic CCCc1cc(CN(C)Cc2ccncc2Cl)[nH]n1 215889223 VMYUJVRLZBMKGW-UHFFFAOYSA-N 278.787 3.043 0 50 CGAA O=[S@@](O)c1c(Cl)cc(Br)cc1Cl 125976341 HFLZRYZWTVBKRC-UHFFFAOYSA-N 289.965 3.337 0 50 CGAA Cc1ccc2ncnc(N3CCC[C@@H]3C3CC3)c2c1 361994604 CFELRVRJHUOYDE-OAHLLOKOSA-N 253.349 3.317 0 50 CGAA COC(=O)c1cncc(-c2ccc(OC)c(Cl)c2)c1 71278976 JKDOIIHTLWDUNO-UHFFFAOYSA-N 277.707 3.197 0 50 CGAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)C(C)(C)C 35511209 VJQILJOGXYTOLF-NSHDSACASA-N 250.342 3.001 0 50 CGAA Cc1nc(C)c(C)c(N2CCC[C@H]2c2cccnc2)n1 370539382 SCJJUNSDILBUGG-HNNXBMFYSA-N 268.364 3.138 0 50 CGAA Cc1noc(C)c1C(C)(C)C(=O)N1CC2(CCC2)C[C@H]1C 334638186 GZUXMBKITKEFHF-LLVKDONJSA-N 290.407 3.360 0 50 CGAA C[C@@H](Cc1cccnc1)n1ccnc1-c1cccnc1 71589618 ZXVXTYXKWSBVCN-ZDUSSCGKSA-N 264.332 3.144 0 50 CGAA CC(C)(C)c1nc(CN2CC[C@]3(CCCOC3)C2)cs1 375296467 QUXLWNFRXBGYDO-MRXNPFEDSA-N 294.464 3.443 0 50 CGAA Clc1cccc2c3c([nH]c12)CCN(C[C@@H]1CCOC1)C3 72439599 JKAZZIJKGKWYHG-NSHDSACASA-N 290.794 3.216 0 50 CGAA O=C(O)c1nc(-c2cccc(Br)c2)cs1 40435369 XNJWWOHVTKHZBG-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA CCn1nc(-c2cccc(C(F)(F)F)c2)nc1N(C)C 426701391 JDHMETSKVFQWLV-UHFFFAOYSA-N 284.285 3.050 0 50 CGAA Cc1ccccc1[C@H]1CCCN(c2nc(CO)cs2)C1 95509783 FNRMSYXDQIGQGK-ZDUSSCGKSA-N 288.416 3.328 0 50 CGAA c1ccc(-c2ccnc(NCc3cccs3)n2)nc1 96160328 MRLYEVMDZSYXDP-UHFFFAOYSA-N 268.345 3.212 0 50 CGAA Cc1cccnc1CN1C[C@@](C)(c2ccccc2)CCC1=O 91997918 UZDOSUPDJIFTSC-IBGZPJMESA-N 294.398 3.470 0 50 CGAA CN(CCCc1cccnc1)C1Cc2ccccc2C1 244707879 KJHJZZZEGXLHAN-UHFFFAOYSA-N 266.388 3.113 0 50 CGAA Clc1ccc(C2(N[C@@H]3CCCOC3)CC2)cc1 534651534 SMLHQVWSLHIRPH-CYBMUJFWSA-N 251.757 3.098 0 50 CGAA Cc1nn(C)c(C)c1NC(=O)N[C@@H]1CCCc2ccccc21 298621025 RUTAKFLRNTZBBU-OAHLLOKOSA-N 298.390 3.236 0 50 CGAA Cc1cc(Cn2cnc3c(Cl)cccc3c2=O)cnc1C 584891999 WZWSOEXAOLZFRF-UHFFFAOYSA-N 299.761 3.110 0 50 CGAA CCc1nccn1C[C@@H](C)N1CCC2(CCCC2)C1 670453119 QKJBITIAFTWOTB-CQSZACIVSA-N 261.413 3.100 0 50 CGAA COc1cc(OC)cc(-c2cccc(C(=O)O)c2)c1 65336979 VENATDFNKYVSGI-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro CC(C)c1ccc(-n2cc(C(=O)OC(C)(C)C)nn2)cc1 1875354304 UMULUBDMZIWLLF-UHFFFAOYSA-N 287.363 3.346 0 50 CGAA CC(C)c1ccc(-c2cncc3nc(O)[nH]c23)cc1 1875354634 YXGBIFYDLNPFHS-UHFFFAOYSA-N 253.305 3.454 0 50 CGAA C=CC(=O)NCCc1cccc2c1Oc1ccccc1O2 1875376125 MVMZDCIKFWSEEC-UHFFFAOYSA-N 281.311 3.429 0 50 CGAA CC[C@@H](c1ccccn1)N(C)Cc1cccc2nonc12 952986751 KLBHOYRHJMZFBS-HNNXBMFYSA-N 282.347 3.201 0 50 CGAA CCCn1c(C)nc2cc(NC(=O)c3[nH]cnc3C)ccc21 952977509 VDNWFGQDLNFNAB-UHFFFAOYSA-N 297.362 3.039 0 50 CGAA CC(C)c1cncc(NC(=O)c2cn(C)nc2C2CCC2)c1 888236992 NVRHDLHXJVIUIT-UHFFFAOYSA-N 298.390 3.458 0 50 CGAA Cc1cccnc1CN1CCC[C@@H]1c1nc2c([nH]1)CCCC2 275443202 GAOZFQLSTYCOHQ-QGZVFWFLSA-N 296.418 3.329 0 50 CGAA Cc1cc(NC(=O)[C@H](C)c2ccsc2)ccc1C(=O)O 170045517 IUMDIYPXHJZCHE-SNVBAGLBSA-N 289.356 3.497 0 50 CGAA O[C@H]1C[C@@H](c2cccc(F)c2)N(Cc2cccs2)C1 282030056 ZCHZZMLZKOOCJN-ZFWWWQNUSA-N 277.364 3.195 0 50 CGAA CCO[C@H](CNC(=O)Nc1ncccc1C)c1ccccc1 193757251 MWHLLYFKAICWFO-OAHLLOKOSA-N 299.374 3.289 0 50 CGAA CC[C@@H](c1ccncc1)N(C)C(=O)c1onc2c1CCCC2 668983485 XHYGHXXBABHGGA-HNNXBMFYSA-N 299.374 3.172 0 50 CGAA CO[C@H]1CCN(c2ccc3cccc(Cl)c3n2)C1 1506407095 UGMKQXOWHDOAAD-NSHDSACASA-N 262.740 3.113 0 50 CGAA CC(C)C[C@@H]1N=C(C(C)C)c2ccccc2NC1=O 1615058864 XRMQEEZQAOKFMB-AWEZNQCLSA-N 258.365 3.499 0 50 CGAA Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1 12455891 CXJNQWUFYAWFTH-HNNXBMFYSA-N 297.402 3.203 0 50 CGAA CC1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)CC1 14399792 BYXVHWPSKMNSDY-GFCCVEGCSA-N 281.783 3.366 0 50 CGAA Cc1ccc(CN2CCN(C(=O)CC(C)(C)C)CC2)cc1 16604314 KXDBQVPFQPNYAO-UHFFFAOYSA-N 288.435 3.075 0 50 CGAA COc1cc(Br)c2ncccc2c1F 169747837 YNPRIZUYHXTIKI-UHFFFAOYSA-N 256.074 3.145 0 50 CGAA Cc1ccc(C2(O)CCN([C@@H]3CCC(C)(C)C3)CC2)nc1 1857696792 CYXFHZQFYWFZCK-OAHLLOKOSA-N 288.435 3.252 0 50 CGAA Fc1c(Cl)cccc1I 404220 MHRRZKUNYYQXTA-UHFFFAOYSA-N 256.445 3.084 0 50 CGAA in-vitro O=C1CC[C@@H](c2ccc(-c3cccc4c3CCOC4)cc2)N1 906206423 NPSRFDWXXXFHNO-SFHVURJKSA-N 293.366 3.377 0 50 CGAA COc1ccc(-c2ccc3sc(C)nc3c2)nn1 1243935536 WKLGBUTXDUJVMB-UHFFFAOYSA-N 257.318 3.070 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2)cc1 620808 FAPFHIXCTGHZGP-LLVKDONJSA-N 273.307 3.325 0 50 CGAA CCc1nc(CN2CCC[C@@H]2c2cc(C)no2)cs1 52009492 OEMPEGFKTZWUQP-GFCCVEGCSA-N 277.393 3.339 0 50 CGAA COc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1 235888 MXBUOWQQBCGNFP-FMIVXFBMSA-N 281.355 3.067 0 50 CGAA CCCc1nc(NC(=O)C[C@H](C)CCC=C(C)C)n[nH]1 2100556406 MLGOPONRYHYWBD-GFCCVEGCSA-N 278.400 3.468 0 50 CGAA Cc1oc(C)c2c(=O)cc(-c3ccc(O)cc3)cc(O)c12 277992 DMPXZYRMXJEUFQ-UHFFFAOYSA-N 282.295 3.488 0 50 CGAA COc1ccc(CNC(=O)COc2ccc(C)c(C)c2)cc1 303495 OOUMSLZGXWIVNM-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1 482335 FJAOTCXXUQCRTN-UHFFFAOYSA-N 270.284 3.117 0 50 CGAA O=C(NC1CCCCCCC1)[C@H]1COc2ccccc2O1 3282232 MDUOTFXJHNMXRB-MRXNPFEDSA-N 289.375 3.056 0 50 CGAA CC(=O)C[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1 4997225 GEJIACIFRQGWOJ-INIZCTEOSA-N 288.368 3.181 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 103477245 LRYOEERZOKOHLI-YHUYYLMFSA-N 287.403 3.376 0 50 CGAA Cc1cccc(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)c1 115633383 NHQLODXRUYAQDN-HNNXBMFYSA-N 284.363 3.477 0 50 CGAA CCC(CC)n1nc(C)cc1NC(=O)c1ccco1 55383287 LAWLOGZIZFWTRQ-UHFFFAOYSA-N 261.325 3.398 0 50 CGAA Cc1cccc(C(=O)CC(=O)c2ccc(C)cc2O)c1 100143295 FBZYHQIKJSWEER-UHFFFAOYSA-N 268.312 3.465 0 50 CGAA Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1 52886409 VGMFGZGFABAZCQ-UHFFFAOYSA-N 254.211 3.229 0 50 CGAA COc1ccc(C)cc1-n1cnnc1Cc1ccccc1 67841204 WNARQOBDMKHKAV-UHFFFAOYSA-N 279.343 3.175 0 50 CGAA Clc1cccc(-c2nccn2CCc2c[nH]cn2)c1 67649755 FRVGFJBFXLZRPK-UHFFFAOYSA-N 272.739 3.169 0 50 CGAA CCC[C@H](CCO)CNc1nc(-c2ccccc2)ns1 172808763 MTHPHQRZAWSVQQ-GFCCVEGCSA-N 291.420 3.416 0 50 CGAA CN(CCCc1cnn(C)c1)Cc1cc2ccccc2o1 65459385 SXZRCZLDJAMJPZ-UHFFFAOYSA-N 283.375 3.231 0 50 CGAA CCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC 30542717 CZRPDAHVKHLUHG-MRXNPFEDSA-N 282.343 3.282 0 50 CGAA C[C@@H](C(=O)O)n1nc(C(F)F)c(Cl)c1C(F)F 2731872 UWICCDQQIOBTNF-REOHCLBHSA-N 274.601 3.057 0 50 CGAA Cc1cc(OCCOCCN2CCCC2)cc(C)c1Cl 2894450 ZTQBPQMPSMZHQV-UHFFFAOYSA-N 297.826 3.448 0 50 CGAA c1ncc(-c2ccc(N=c3nc(C4CC4)[nH]s3)cc2)cn1 356745876 QFVAUDMCPMDBII-UHFFFAOYSA-N 295.371 3.038 0 50 CGAA Cc1ccc(NC(=O)NCc2ccncc2)cc1Cl 6714395 RWPHPOMFTPAOAS-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA c1ccc(N2CCC(N[C@H]3CCC[C@H]4C[C@H]43)CC2)cc1 330033243 YEXWCDDALPUXBM-QGTPRVQTSA-N 270.420 3.434 0 50 CGAA Cc1ccc([C@@H](C)n2ccnc2-c2coc(C)n2)cn1 72156581 HLHCMIUUYWVXHC-LLVKDONJSA-N 268.320 3.159 0 50 CGAA CN(C)C(=O)c1ccc(N(C)c2ccccc2)cc1 71376279 QUGVNDCZRVXRIK-UHFFFAOYSA-N 254.333 3.156 0 50 CGAA Cc1ccc(CNc2ncnc3c2ncn3C2CC2)c(C)c1 292540266 WLCYDIDFHKRBOJ-UHFFFAOYSA-N 293.374 3.390 0 50 CGAA Cn1c([C@H]2CCCO2)nc2cc(C(F)(F)F)ccc21 40410293 SHDJPUMTSHHQQP-LLVKDONJSA-N 270.254 3.444 0 50 CGAA CCc1ccc(CNCC2(COC)CCC2)s1 383686066 PSYULXDHFVSJQD-UHFFFAOYSA-N 253.411 3.217 0 50 CGAA COCC1(NC(=O)C[C@@H]2CCc3ccccc32)CCCC1 91519231 FSIKLJPZDNAOSX-HNNXBMFYSA-N 287.403 3.182 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)Nc1ccc(OC)nc1 97602433 GEVMDRSHVDISDM-ZDUSSCGKSA-N 275.352 3.053 0 50 CGAA Cc1ccc2ncccc2c1CN1CCN(C(C)C)[C@H](C)C1 97694923 KJOWMQMAGFFDFY-MRXNPFEDSA-N 297.446 3.458 0 50 CGAA CC1(C)C[C@H]1C(=O)NCCOCc1ccc(Cl)cc1 97099450 WEAYDTOPODCONQ-ZDUSSCGKSA-N 281.783 3.019 0 50 CGAA Cc1cc2c(cc1NC(=O)N(C)C1CCCC1)OCO2 183798769 MBUKESWPQQRTMW-UHFFFAOYSA-N 276.336 3.130 0 50 CGAA Cc1cncc([C@H](C)NCCc2ccc3c(c2)CCO3)c1 184356938 PDSUPHCZKNHNNL-AWEZNQCLSA-N 282.387 3.218 0 50 CGAA O=C(N[C@@H]1CC[C@H]2C[C@@H]2C1)C1CCc2ccccc2CC1 627976041 QSYMGTUOBVEWAX-RCCFBDPRSA-N 283.415 3.486 0 50 CGAA CCc1cccc(OCCOCCNC(C)(C)C)c1 3003791 XXUGLPIIMXVFLR-UHFFFAOYSA-N 265.397 3.033 0 50 CGAA C=CC(=O)Nc1ccc2nc(-c3ccccc3)[nH]c2c1 1875374642 BLWWCUMLQHQGRG-UHFFFAOYSA-N 263.300 3.354 0 50 CGAA CCOc1ccc([C@@H](CC)NCc2cnc(C)nc2)cc1 952978336 YOIMCNHKIFDTFH-QGZVFWFLSA-N 285.391 3.425 0 50 CGAA CCn1nc(C)c(CNCc2cccc3oc(C)nc23)c1C 1775992807 VMGHAXUITPEFBK-UHFFFAOYSA-N 298.390 3.259 0 50 CGAA CCc1csc(CNCc2ccc(F)cc2OC)n1 1506427544 MMLWZLJFDACZGY-UHFFFAOYSA-N 280.368 3.143 0 50 CGAA COc1ccnc(CSCC2CCC2)c1OC 276683690 VGYNEEQFBWROMO-UHFFFAOYSA-N 253.367 3.132 0 50 CGAA O=C([C@@H]1CC[C@@H]2C[C@H]2C1)N1CCC[C@H](c2cccnc2)C1 633532654 CDRSHQBECNLLAG-JHNDHUHGSA-N 284.403 3.224 0 50 CGAA O=C(Nc1ccc(F)nc1)N1Cc2ccccc2C2(CC2)C1 187595759 SLQNOAHONPCHOS-UHFFFAOYSA-N 297.333 3.300 0 50 CGAA CC(C)CNC(=O)c1ccccc1NCC[C@H]1CCCO1 189600205 WEFGBQRFWKCKCZ-CQSZACIVSA-N 290.407 3.053 0 50 CGAA CCC1=C(C(=O)Nc2ccnn2[C@@H](C)C2CC2)CCCO1 191094845 VKEULUZDXDVYPU-NSHDSACASA-N 289.379 3.267 0 50 CGAA Cc1nsc(C)c1CN1CCC[C@H]1c1cccnc1 653592650 KBRFYXYHRIJVMO-HNNXBMFYSA-N 273.405 3.492 0 50 CGAA Cc1ccc(NC(=O)N2CC[C@H](C3CCC3)C2)cn1 666333381 WFYQIVGGCSNXGU-ZDUSSCGKSA-N 259.353 3.044 0 50 CGAA CCCN1CC[C@@H](Nc2cc(C)c3ccc(OC)cc3n2)C1 1506401407 CWUXRLPWONNLCH-CQSZACIVSA-N 299.418 3.448 0 50 CGAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(F)cc1 42206 ZOGREMKOYIRRJL-KRXBUXKQSA-N 285.274 3.206 0 50 CGAA CCOC(C)(C)C(=O)Nc1onc(C)c1-c1ccccc1 1529089944 DDGXHDBFBNIMDA-UHFFFAOYSA-N 288.347 3.404 0 50 CGAA O=Cc1cccc(OCC(=O)Nc2cccc(Cl)c2)c1 1051390 SEFXKVHGBFVKMH-UHFFFAOYSA-N 289.718 3.170 0 50 CGAA CC(C)Cc1ccc([C@H]2N[C@H](C(=O)O)C(C)(C)S2)cc1 5284673 MGXVWZNBFYPVBR-KGLIPLIRSA-N 293.432 3.452 0 50 CGAA Cc1cccc(CNC(=O)[C@@H](C)Oc2cccc(C)c2)c1 13631873 PCSUGFICUBYTMN-OAHLLOKOSA-N 283.371 3.387 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1ccccc1C 15967045 RZHPEJXMIVONAJ-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA c1cnc(-c2ccnc(N[C@@H]3CC[C@@H]4CCC[C@H]4C3)n2)cn1 333516660 GEEBNTIPSARNRC-MELADBBJSA-N 295.390 3.314 0 50 CGAA CCn1nnc(C)c1CN[C@H](C)c1cccc(C)c1C 449140164 MNFSMMSOLRTKCN-CYBMUJFWSA-N 272.396 3.074 0 50 CGAA Cc1nccn1C[C@H]1CCCN1C(=O)CC1CC(C)(C)C1 342106221 VZLOFYKHUPFAAF-OAHLLOKOSA-N 289.423 3.009 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C=CCC1 855419330 NBZAJNRFBIXXRB-CYBMUJFWSA-N 268.316 3.098 0 50 CGAA Cc1ccc2c(c1C)OC[C@@H]2Nc1ncnc2[nH]ccc12 263994870 LOUVWKOGDFJNCE-ZDUSSCGKSA-N 280.331 3.120 0 50 CGAA C[C@H](CC(=O)O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 1857783038 KSPQWPKTSULVGB-IJLUTSLNSA-N 285.384 3.181 0 50 CGAA COc1ccc(OC)c(NC(=O)NC2CCCCC2)c1 397245 ZGHGPZDQLCQWNA-UHFFFAOYSA-N 278.352 3.158 0 50 CGAA C=CC(=O)N1CC[C@](C)(Nc2cccc(C(F)(F)F)c2)C1 2090608563 MTBDEVWWJBIUOK-AWEZNQCLSA-N 298.308 3.294 0 50 CGAA CCCCNc1cnn(-c2ccccc2)c(=O)c1Cl 2870786 JCTAHTXBEAMDKO-UHFFFAOYSA-N 277.755 3.098 0 50 CGAA CC[C@H](N[C@H]1CCOc2ccccc2C1)c1cnco1 2325798920 JUUOMKMNNCFQLC-KBPBESRZSA-N 272.348 3.109 0 50 CGAA CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12 102 SSEBTPPFLLCUMN-CYBMUJFWSA-N 261.365 3.417 0 50 CGAA biogenic,investigational Cc1ccc(OCc2nc(-c3ccncc3)no2)c(C)c1 78786 VXFWWEXBFIGKSN-UHFFFAOYSA-N 281.315 3.327 0 50 CGAA Cc1cc(C)c(C(N)=O)c(Nc2cccc(Cl)c2)n1 238764 HXGRENUTXXGSAX-UHFFFAOYSA-N 275.739 3.194 0 50 CGAA CSc1ccccc1NC(=O)c1ccccc1O 269435 INSDMQXGDRYKEM-UHFFFAOYSA-N 259.330 3.366 0 50 CGAA COc1ccc(CC(=O)N[C@H](C)c2ccccc2)cc1 299918 YMKIOCMAGHIKSA-CYBMUJFWSA-N 269.344 3.115 0 50 CGAA COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(C)cc1 324861 JVUGYLXWWRSOPP-MRXNPFEDSA-N 299.326 3.293 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1ncccc1C 461233 FAWQEBZNDYMJMI-AWEZNQCLSA-N 270.332 3.186 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cl)c1 475837 NNOLHIYETJFEDS-UHFFFAOYSA-N 271.707 3.469 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CN1CCCCC1 1668548 DRPWLCGTAXJXAS-UHFFFAOYSA-N 266.772 3.073 0 50 CGAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1nc2ccccc2s1 2356138261 HWPFLKDSNCOWFB-ITGUQSILSA-N 288.416 3.174 0 50 CGAA Cc1cccc(CN2CCC[C@]23CCCN(C2CC2)C3=O)c1 2356150041 JBMQXVPZKZXOJE-LJQANCHMSA-N 298.430 3.114 0 50 CGAA CO[C@H](C)c1n[nH]c(=Nc2c(C)cccc2C)s1 2356157365 HKZKPJAOYRYADQ-SNVBAGLBSA-N 263.366 3.028 0 50 CGAA Cc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1C 3461958 ZUJGOQVFVMVHNN-UHFFFAOYSA-N 283.327 3.213 0 50 CGAA Cc1nc2cccc(Nc3ccc(CCO)cc3)c2[nH]1 2356163485 FRYAJPPRMCLOIS-UHFFFAOYSA-N 267.332 3.150 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)Nc2ncc(C)s2)c1 3524297 ZIZGZBRBCLFVDD-NSHDSACASA-N 276.361 3.166 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(C(=O)O)c2)c1 6704009 YVZLOBPNAQOQMP-LBPRGKRZSA-N 299.326 3.099 0 50 CGAA Cc1cc(C)cc(NC(=O)Nc2ccccc2C(N)=O)c1 6725497 OMTXLBDNWVSLAF-UHFFFAOYSA-N 283.331 3.046 0 50 CGAA Cc1c(Cl)cccc1NC(=O)N[C@@H](C)[C@@H]1CCCO1 6742152 YMMYRRHBDQMLPB-GWCFXTLKSA-N 282.771 3.337 0 50 CGAA Cc1nsc(NC(=O)N2CC[C@H](C3CCCCC3)C2)n1 55053127 HDQWFYNZVAOABD-LBPRGKRZSA-N 294.424 3.281 0 50 CGAA CC(=O)c1ccc(NC(=O)C[C@H](C)n2nc(C)cc2C)cc1 8714438 IRJWTPOACYJZOX-ZDUSSCGKSA-N 299.374 3.292 0 50 CGAA Cc1cccc(NC(=O)c2sc3ncccc3c2N)c1 10009974 QNPNNPGTGWQXDL-UHFFFAOYSA-N 283.356 3.439 0 50 CGAA COc1ccc(C(=O)NCc2cccc(OC(C)C)c2)cc1 10542715 NPTZVWLXMCLKMS-UHFFFAOYSA-N 299.370 3.412 0 50 CGAA Cc1ccc(-c2ccccc2[C@@H]2NCCc3[nH]cnc32)o1 65394579 ASMLWNDTOOWDGL-INIZCTEOSA-N 279.343 3.213 0 50 CGAA Cc1c(Br)cccc1N[C@H]1CCO[C@H]1C 128587857 VGLGJBVOQJUUCM-CABZTGNLSA-N 270.170 3.347 0 50 CGAA O=C(O)CS[C@@H]1c2ccccc2C(=O)N1c1ccccc1 4108931 QEXALKMPPNSSHE-MRXNPFEDSA-N 299.351 3.163 0 50 CGAA CCOc1ccc(CNCCCn2ccnc2)cc1Cl 35268970 LNLFKVRIBYBVAL-UHFFFAOYSA-N 293.798 3.115 0 50 CGAA O=C(Cc1cccs1)N1CCC[C@H]1c1ccccn1 72477229 ZFAVSGRGCNZYGE-AWEZNQCLSA-N 272.373 3.049 0 50 CGAA COc1ccc2c(c1)C1(CC1)CN(Cc1cccn1C)C2 367957404 PQCYVODQKZSVLV-UHFFFAOYSA-N 282.387 3.081 0 50 CGAA Cc1ccc2c(=O)n([C@@H]3CCOC(C)(C)C3)cnc2c1C 32558381 VGQUHSDVKULINY-CYBMUJFWSA-N 286.375 3.143 0 50 CGAA Cn1cc(CN2CCCC[C@H]2CCc2ccccc2)cn1 72440047 RVCPMJGXZVHVCD-SFHVURJKSA-N 283.419 3.407 0 50 CGAA CCc1ccc(CN(C)C[C@H]2Cc3ccccc3O2)nc1 216421119 JDDKRAPTEZYBEY-QGZVFWFLSA-N 282.387 3.080 0 50 CGAA CN(C)Cc1cccc(C(=O)N2CCC[C@H](C3CC3)C2)c1 378129151 QQSKGEXRZFEFPX-KRWDZBQOSA-N 286.419 3.010 0 50 CGAA c1cc(CNCc2noc3c2CCCC3)c2cc[nH]c2c1 288347190 BVEBGRCFEVXDQB-UHFFFAOYSA-N 281.359 3.325 0 50 CGAA Cc1cnc(C(=O)N[C@H]2CC[C@@H](c3cccc(F)c3)C2)o1 291876320 WYUUTPIAALEFPX-OCCSQVGLSA-N 288.322 3.188 0 50 CGAA Cc1cn2cc(C(=O)N[C@@H](C)C3=CCCCC3)ccc2n1 82083871 QHCQFNFSARUCFB-ZDUSSCGKSA-N 283.375 3.261 0 50 CGAA Cc1[nH]c2c(-c3nc([C@@H]4CCOC4)no3)cccc2c1C 96165687 WFKZBUXSMUMUDB-LLVKDONJSA-N 283.331 3.339 0 50 CGAA O=C(N[C@H]1C[C@H]1c1cccc(F)c1)c1cccn1C1CC1 181077395 FWHXZONEIACCTA-GJZGRUSLSA-N 284.334 3.248 0 50 CGAA CC[C@]1(OC(=O)c2ccccc2)C[C@@H](C)N(C)C[C@H]1C 239165067 NKBPLOQRMUVJTN-CPUCHLNUSA-N 275.392 3.352 0 50 CGAA COC(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F 263624961 VPEUTOJGOVPNID-UHFFFAOYSA-N 286.171 3.440 0 50 CGAA CSCC[C@H](C(=O)Nc1ncc(C)s1)n1cccc1 263587331 FQJYFSMFNJQDPO-LLVKDONJSA-N 295.433 3.186 0 50 CGAA Cc1cccc2oc(CN[C@H]3CCCSC3)nc12 534577674 RLQBFHVWCPAXNZ-NSHDSACASA-N 262.378 3.121 0 50 CGAA Cc1cc(C)c(Cn2cnc3c(C)c(C)ccc3c2=O)cn1 584902606 BMFIPDFXHCRKGT-UHFFFAOYSA-N 293.370 3.073 0 50 CGAA CC[C@@H](NC(=O)c1ccncc1Cl)c1cccc(C)n1 584889319 BHAHAAOUUOBNAK-CYBMUJFWSA-N 289.766 3.320 0 50 CGAA CN1C[C@@H]2CCC[C@H]1CN(Cc1cc3ccccc3[nH]1)C2 670435460 LRKLXFDIGXIILI-YOEHRIQHSA-N 283.419 3.084 0 50 CGAA COc1ccc(-c2n[nH]cc2/C=C/c2nnccc2C)cc1 1875263889 JGICOPOEVMVRFY-VMPITWQZSA-N 292.342 3.354 0 50 CGAA CCc1nc(CN[C@H](CC)Cc2ccco2)cs1 952874114 WFHDJRXRMWXEPO-LLVKDONJSA-N 264.394 3.409 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)N=S1(=O)CCCC1 1775998757 IVLHXKFCVIRQAM-UHFFFAOYSA-N 292.404 3.129 0 50 CGAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccccc1F 250085207 OQQVZEVXWHEYOL-DFBGVHRSSA-N 277.339 3.043 0 50 CGAA Clc1c[nH]ccc1=NCCCCOc1ccccc1 1318948675 VKWXTLRILWGFEG-UHFFFAOYSA-N 276.767 3.428 0 50 CGAA C[C@@H]1CCC[C@H](OCC(=O)Nc2ccccc2[C@@H](C)O)C1 170068802 IAIZNQCABFGLFV-MCIONIFRSA-N 291.391 3.274 0 50 CGAA COc1ccccc1/C=C/C(=O)O[C@@H]1CCc2cccnc21 170608875 JCQCQRRCWSKGFL-PXUDHTSWSA-N 295.338 3.334 0 50 CGAA Fc1cc(Cl)ccc1CN1CC[C@]2(CCOC2)C1 189078516 AGRGFGROBYSQKJ-AWEZNQCLSA-N 269.747 3.092 0 50 CGAA COc1cc2sc(C(=O)O)c(Cl)c2cc1OC 758869 SSWHNBXFRTZAOJ-UHFFFAOYSA-N 272.709 3.270 0 50 CGAA COc1ccc(OC(F)F)c(CN[C@H](C)c2cnco2)c1 1615588873 UFYCJSJYRAWMRO-SECBINFHSA-N 298.289 3.135 0 50 CGAA CCCc1csc(NCc2nc(C)cc(C)n2)n1 1615610075 LTCFEAQOHRZCHC-UHFFFAOYSA-N 262.382 3.115 0 50 CGAA C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ccccc1 5042061 LMSGKELMNVKNEK-OCCSQVGLSA-N 263.406 3.474 0 50 CGAA COc1ccccc1CNC(=O)[C@H](C)Oc1ccccc1C 13327546 HVQSBHZPHYXXKD-AWEZNQCLSA-N 299.370 3.087 0 50 CGAA CN(C)C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 13625060 ATQWYXNXSNSCDB-UHFFFAOYSA-N 283.331 3.032 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1C 16552424 UKQZSCGORYRMDO-QGZVFWFLSA-N 283.371 3.469 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1 283153 CANPECYEYBATAJ-NEPJUHHUSA-N 281.739 3.170 0 50 CGAA in-vitro C/C(NCc1ccccc1)=C1/C(=O)Nc2ccccc21 17995751 OKYVNOHGCRODCO-VBKFSLOCSA-N 264.328 3.160 0 50 CGAA CC[C@H](C(=O)OCCN(CC)CC)C1CCCCC1 36378854 HCBIRCILKYQAPU-HNNXBMFYSA-N 269.429 3.478 0 50 CGAA in-vitro O=C(Nc1ccc(Cl)nc1)N1CCC12CCCC2 844520089 VLROODJQAMAITB-UHFFFAOYSA-N 265.744 3.285 0 50 CGAA c1ccc(-n2cccc2)c(-c2nc(C[C@@H]3CCCO3)no2)c1 901920723 GXJAQAKLBJQQCC-ZDUSSCGKSA-N 295.342 3.249 0 50 CGAA CC1(C)CCN(Cc2nccc(N)n2)C[C@H]1c1ccccc1 933510542 GGCUVWYCTMDTFY-HNNXBMFYSA-N 296.418 3.075 0 50 CGAA Cc1ccc(Oc2ncccc2CNC2CCC2)cn1 39420566 XHVKJAFEIOENNU-UHFFFAOYSA-N 269.348 3.219 0 50 CGAA CC(C)(C)[C@H]1COC(c2nccc3ccccc23)=N1 205526216 YFSNGZCIVOUXHS-CYBMUJFWSA-N 254.333 3.426 0 50 CGAA C[C@]1(CN[C@@H]2CCCC[C@H]2F)OCCc2sccc21 2325801872 YXSAZRYKFCCFLB-UMVBOHGHSA-N 283.412 3.406 0 50 CGAA CCc1ccccc1-n1c(C)nc2ccccc2c1=O 1378 UVTJKLLUVOTSOB-UHFFFAOYSA-N 264.328 3.257 0 50 CGAA in-man Cc1cccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c1 38746 PJRKYPSWJVNUTD-UHFFFAOYSA-N 288.372 3.025 0 50 CGAA COc1ccc(-n2nc(-c3ccccc3)cc2C(=O)O)cc1 323934 RVNNHCQQYPQOPJ-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA COc1cccc(F)c1C(=O)Nc1ccc(C)cc1 409502 RWKKNHZFZJWSTQ-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA OCc1nc2ccccc2n1CCCc1ccccc1 1926849 CSELEBVKTYNSAG-UHFFFAOYSA-N 266.344 3.161 0 50 CGAA CC(C)NC[C@@H](O)COc1cccc2[nH]c3ccccc3c12 1999243 BQXQGZPYHWWCEB-CYBMUJFWSA-N 298.386 3.059 0 50 CGAA in-man COc1ccc(CCC(=O)Nc2ncc(C)s2)cc1 2647341 SFRGYNDCONTRKB-UHFFFAOYSA-N 276.361 3.031 0 50 CGAA C[C@@H]1CN(C(=O)c2csc3ccccc23)C[C@@H](C)O1 2772635 GIYYZKCPFJACEK-GHMZBOCLSA-N 275.373 3.151 0 50 CGAA CC(C)(C)C(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1 3121467 ZHVLEUUJHJNWNG-NSHDSACASA-N 283.755 3.018 0 50 CGAA CCOC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2 3960822 VHHSSELDHOEOGE-UHFFFAOYSA-N 281.377 3.008 0 50 CGAA C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O 3989349 CMXKUJNZWYTFJN-AXSMETJDSA-N 276.420 3.281 0 50 CGAA COc1ccc(C(F)(F)F)cc1NC(=O)C(C)C 4867643 KRXPENHREQRTAI-UHFFFAOYSA-N 261.243 3.309 0 50 CGAA COc1cccc(NC(=O)Nc2cccc(NC(C)=O)c2)c1 6296112 IFIXUHWDSSRSNH-UHFFFAOYSA-N 299.330 3.298 0 50 CGAA Oc1c2c(nc3cc(-c4ccc(Cl)cc4)nn13)CCC2 100505642 BYHKVPZKKNYHDO-UHFFFAOYSA-N 285.734 3.244 0 50 CGAA CC(C)(C)c1nnc(NC(=O)c2ccccc2F)s1 8927276 VSNXDPBUNCAWMX-UHFFFAOYSA-N 279.340 3.227 0 50 CGAA Cc1cc(NC(=O)[C@@H]2O[C@@H](C)C[C@H]2C)c(C)c(C)c1O 282664837 GZEOJSLRJGJHKL-HFBDOXOYSA-N 277.364 3.069 0 50 CGAA C(=C/c1ccco1)\CN1CCC(CCn2cccn2)CC1 65383448 OCHJYLWOZOLAFK-DAFODLJHSA-N 285.391 3.292 0 50 CGAA Fc1ccc([C@@H]2C[C@H](N[C@@H]3CCCOCC3)CCO2)cc1 349686264 UICDSAIMGFTEHU-ZACQAIPSSA-N 293.382 3.205 0 50 CGAA CCOc1ccc(-c2c[nH]c(-c3ccnc(CC)n3)n2)cc1 65406520 PJKKDIMMVZCRBH-UHFFFAOYSA-N 294.358 3.495 0 50 CGAA CCN(CC)C(=O)Sc1cc(O)c(Cl)cc1O 22203697 QQUICOYBYBFYDI-UHFFFAOYSA-N 275.757 3.305 0 50 CGAA COc1ccc(-c2cn[nH]c2)cc1CNC1CCCC1 32498362 LNPSJOLLQCYQQQ-UHFFFAOYSA-N 271.364 3.118 0 50 CGAA O=C(O)Cc1ccc(C(F)(F)F)cc1Br 2243209 VZOPDTMYQJUIIU-UHFFFAOYSA-N 283.043 3.095 0 50 CGAA biogenic,in-vitro O=C(O)CCCCc1cccc(Br)c1 38235759 NKXZWOVJAKICNE-UHFFFAOYSA-N 257.127 3.247 0 50 CGAA O=C(C[C@H]1C[C@H]2CC[C@H]1O2)Nc1nc2ccsc2s1 333637204 IFLMBHOEYSTYLF-NQMVMOMDSA-N 294.401 3.254 0 50 CGAA CO[C@H](C)c1ccc(-c2nc(C)c(C)cc2C(N)=O)cc1 215572341 JKGFLEKDAGRGRW-GFCCVEGCSA-N 284.359 3.172 0 50 CGAA O=C(C[C@H]1CCCO1)Nc1cccnc1-c1ccccc1 179367528 XZAAJMNGJMZTOT-CQSZACIVSA-N 282.343 3.256 0 50 CGAA CCOc1ccc(Br)c2cccnc12 225389745 YWRLGKQWWBICOO-UHFFFAOYSA-N 252.111 3.396 0 50 CGAA CC1=C[C@H](C)C(=O)N(CCN2C[C@H](C)CC2(C)C)C(C)=C1 44074894 CEDKAQMVBJYYBM-CABCVRRESA-N 290.451 3.435 0 50 CGAA COCCOc1ccc(-c2cn(C(F)F)nc2C)cc1 426673966 BJFIEUTZUFOUIZ-UHFFFAOYSA-N 282.290 3.279 0 50 CGAA CC(C)N1CCC(C(=O)N2CC[C@@H]2c2ccccc2)CC1 95368635 SJIRIOHBZYBHHF-QGZVFWFLSA-N 286.419 3.080 0 50 CGAA Fc1cc(Br)cc2cnc(Cl)nc12 91301702 YPMCSAKKXIILEY-UHFFFAOYSA-N 261.481 3.185 0 50 CGAA CC(C)COc1ccccc1-c1cnn([C@@H](C)C(=O)O)c1 534636918 QFRZUNRXIXLAHD-LBPRGKRZSA-N 288.347 3.231 0 50 CGAA CC[C@@H](OC)c1n[nH]c(-c2c[nH]c3ccccc23)n1 822650326 FWSLWHUMOVJLBV-GFCCVEGCSA-N 256.309 3.051 0 50 CGAA CC(C)(C)c1ncc(/C=C/c2cnc(C(=O)O)cn2)s1 585136114 QUTWPZSRNQSRJS-SNAWJCMRSA-N 289.360 3.099 0 50 CGAA CCCc1cc(CNCc2cc(F)c(OC)c(F)c2)on1 952869756 OAGAKLODCYXDQA-UHFFFAOYSA-N 296.317 3.204 0 50 CGAA C=CC(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 1356520401 KMPYFYALJPEJOK-UHFFFAOYSA-N 279.339 3.091 0 50 CGAA CC(C)(C)NC(=O)c1ccc(F)c(Br)c1 38537053 DCQTUUIYIQBVMU-UHFFFAOYSA-N 274.133 3.117 0 50 CGAA in-vitro C[C@H](NC/C=C/c1ccccn1)[C@@H](c1ccccc1)N(C)C 585117741 VKOHGPOPNOWCOS-IVFZLJIJSA-N 295.430 3.376 0 50 CGAA CSCCc1ccc(N[C@@H](C)[C@H]2CCOC2)cc1 195097021 WSSHJZAAEBDISA-JSGCOSHPSA-N 265.422 3.429 0 50 CGAA CCOc1cccc(/C=C2/N=C(c3ccccc3)OC2=O)c1 445809 UETLJVVWJWYICL-FOWTUZBSSA-N 293.322 3.430 0 50 CGAA C[C@@]12C[C@H]1CN(c1nc(-c3ccccc3)nc3c1CCC3)C2 1772811981 DFWQIJJMLFIMNL-LIRRHRJNSA-N 291.398 3.479 0 50 CGAA Cc1nc(N[C@H]2CCCCCC[C@@H]2O)nc2c1CCCC2 1857674718 VKJFSDDQFRASGO-HOTGVXAUSA-N 289.423 3.159 0 50 CGAA CC[C@@H](OC1CCCCC1)C(=O)NCc1ncccc1C 155525843 FPUQCDNCWKNQSP-MRXNPFEDSA-N 290.407 3.134 0 50 CGAA C[C@@H](Sc1sccc1Br)C(=O)O 334204 DTZANCOIZCYXGJ-SCSAIBSYSA-N 267.169 3.076 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)NC1CCCCC1 6731527 KKECLZDMGBVCOC-GFCCVEGCSA-N 258.365 3.480 0 50 CGAA Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC2CCCC2)c1 13329713 YQIVXDSPDKSIQK-NSHDSACASA-N 281.783 3.475 0 50 CGAA CCn1ncnc1CNc1nc2cc(Cl)ccc2s1 902040896 BFHLMXTZWAFFMV-UHFFFAOYSA-N 293.783 3.173 0 50 CGAA FC(F)(F)c1cccc(-c2nnc3n2CCSCC3)c1 2100477209 PZRZUIXWLYAEGF-UHFFFAOYSA-N 299.321 3.253 0 50 CGAA COc1ccc(Cn2cc(-c3nncc(C)c3C)cn2)cc1 2100534739 WMHNCFNMXBNGEY-UHFFFAOYSA-N 294.358 3.014 0 50 CGAA Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@@H](C)C[C@H]2C)c1F 2325875132 HQICCUPUIFTPSN-AEKOTVAKSA-N 293.382 3.108 0 50 CGAA COC(=O)c1c(C)noc1-c1ccc(C(F)(F)F)cc1 120803 JFXVMJOLMJJRDX-UHFFFAOYSA-N 285.221 3.455 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)cc1 309540 KUASOOBNZUHHCH-AWEZNQCLSA-N 287.359 3.200 0 50 CGAA COc1c(Cl)cccc1NC(=O)NCc1cccnc1 396784 AMSWXUVYKWCBGX-UHFFFAOYSA-N 291.738 3.065 0 50 CGAA CCOC(=O)Nc1sc(C)c(CC)c1C(=O)OCC 433643 MOWCYESAOUORSZ-UHFFFAOYSA-N 285.365 3.364 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 453151 VDILJVHBXKYRCB-CYBMUJFWSA-N 284.359 3.159 0 50 CGAA CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1 476642 BHODAEJNLZVESG-UHFFFAOYSA-N 299.370 3.447 0 50 CGAA CO[C@@H](C(=O)Nc1c(F)cccc1F)c1ccccc1 479851 XXCFHBZIMWCJII-CQSZACIVSA-N 277.270 3.291 0 50 CGAA Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)O)cc1 2526964 JHGHLTNIQXXXNV-UHFFFAOYSA-N 280.327 3.245 0 50 CGAA in-vitro CC(C)CNC(=O)CSCc1ccccc1Cl 2965887 XSQDSTDISBAPKY-UHFFFAOYSA-N 271.813 3.345 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 4006357 YWZYPRBSYPITGG-IAGOWNOFSA-N 294.354 3.387 0 50 CGAA c1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1 4414526 LBCQCCOZABFRBB-UHFFFAOYSA-N 276.299 3.135 0 50 CGAA COc1ccccc1CNc1cc(C(=O)O)ccc1OC 4841360 XGLLFNCZCWNAKG-UHFFFAOYSA-N 287.315 3.014 0 50 CGAA COCCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 4942959 NOYNIBLEZDVZSN-UHFFFAOYSA-N 295.766 3.345 0 50 CGAA C[C@@]12C[C@@]1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O 100017015 QXJKBPAVAHBARF-STQMWFEESA-N 284.142 3.283 0 50 CGAA in-vitro CCOc1c(Cl)cc(CN[C@H](CC)CO)cc1Cl 10435755 AZZGVGAQLDBKPS-SNVBAGLBSA-N 292.206 3.253 0 50 CGAA C/C=C/[C@@H](CC(=O)OC)[Si](C)(C)c1ccccc1 170165006 LCBVSVWXXPCVKB-KVEVGEHQSA-N 262.425 3.111 0 50 CGAA Nc1cccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)c1 26508129 SAHSJTCNFNHQJR-UHFFFAOYSA-N 270.723 3.374 0 50 CGAA CCN(CC)Cc1cc2c(cc1Br)OCO2 175609703 NGFFYMWEZAGNRC-UHFFFAOYSA-N 286.169 3.020 0 50 CGAA C[C@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1 767 GUHPRPJDBZHYCJ-VIFPVBQESA-N 260.314 3.167 0 50 CGAA biogenic,world Cc1ccc(CONC(=O)c2cccc(C)c2)cc1 2800080 KAZJOTVLXJMHQU-UHFFFAOYSA-N 255.317 3.165 0 50 CGAA COc1ccc([C@H]2CCCN2c2nnc(C)o2)cc1C 367333410 QZWVUMUNOHGENC-CYBMUJFWSA-N 273.336 3.037 0 50 CGAA COC1([C@H](C)NC(=O)c2csc(CC(C)C)n2)CCC1 332063644 ZLRJLZNUEOUUMN-NSHDSACASA-N 296.436 3.029 0 50 CGAA O=C(c1ocnc1C1CC1)N1CC[C@H]1c1ccccc1F 377697718 OUAMVHRYSLXWFH-ZDUSSCGKSA-N 286.306 3.278 0 50 CGAA Cc1ccc2ccccc2c1CN1CCCC[C@H]1CC(N)=O 215306669 QJLGFQBFQMLGIQ-INIZCTEOSA-N 296.414 3.378 0 50 CGAA OCC1(CN[C@H]2CCC23CCC3)CC(c2ccccc2)C1 337465574 LVZRMVLNXLBRQB-ADKAHSJRSA-N 285.431 3.465 0 50 CGAA c1cc(-c2ccc(OCCN3CCCC3)cc2)ccn1 426707393 JKJCCYSWDCKDIO-UHFFFAOYSA-N 268.360 3.223 0 50 CGAA O=Cc1c[nH]c(C(=O)N2CCCC[C@H]2Cc2ccccc2)c1 293433328 OBFZLYCJWPACCF-INIZCTEOSA-N 296.370 3.065 0 50 CGAA CCCCNC[C@@H]1COc2c(C)c(C)cc(C)c2C1=O 96026852 FOORIMSLULQDKO-CQSZACIVSA-N 275.392 3.193 0 50 CGAA CCN(Cc1ccccc1Cl)Cc1nc[nH]c1C 252509415 YNPGNZHHIQKTKC-UHFFFAOYSA-N 263.772 3.394 0 50 CGAA CCCCn1nc(C)cc1NC(=O)NCc1ccsc1 299755475 DJLMPLXUUQZRKS-UHFFFAOYSA-N 292.408 3.375 0 50 CGAA Oc1ccc2c(-c3nc([C@H]4CCCO4)no3)cccc2c1 864233109 GOCVCNXELSLUTB-CQSZACIVSA-N 282.299 3.447 0 50 CGAA CCN(Cc1ccc(Cl)cc1)C(=O)CN1CCCCC1 1875258572 PUVGGRNTUUSNBR-UHFFFAOYSA-N 294.826 3.174 0 50 CGAA COc1cc(C)cc(-c2noc([C@@]3(C)CCCCO3)n2)c1 897063782 AJTDYHKWKBCUOI-MRXNPFEDSA-N 288.347 3.469 0 50 CGAA CC1=C[C@@H](OC(=O)C[C@@H]2CCCO2)CC(C)(C)C1 170623525 GUCMQDDKCNBBIP-QWHCGFSZSA-N 252.354 3.234 0 50 CGAA O=C(/C=C/c1cccs1)Nc1ccc(Cl)nc1 221692806 JAKSGZBXTAEXAU-GQCTYLIASA-N 264.737 3.448 0 50 CGAA Cc1ocnc1-c1noc(C2(c3ccccc3)CC2)n1 225556353 BZDMRUNLXQSJHD-UHFFFAOYSA-N 267.288 3.113 0 50 CGAA COc1ccc(CCN[C@H](C)c2nccs2)cc1OC 86507614 BIUSPDYTUJJSKD-LLVKDONJSA-N 292.404 3.054 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC[C@H]1Cn1ccnc1 192972776 MLTJCUXWLVMBQP-QIPRVMPFSA-N 281.403 3.451 0 50 CGAA Cc1cccc2c1CCN2C[C@H](O)c1cc(F)ccc1F 746387563 MBHJXMHHXFLTFD-KRWDZBQOSA-N 289.325 3.369 0 50 CGAA COc1cccc2c1CCC[C@@H]2NC[C@@H](O)c1ccccc1 194833042 ZUZMWSBLXRDXLU-ZWKOTPCHSA-N 297.398 3.396 0 50 CGAA CNC(=O)[C@@H]1CCCCN1Cc1csc2ccccc12 97547875 NXCBUGPZZDXYDN-AWEZNQCLSA-N 288.416 3.002 0 50 CGAA C[C@H](CCN(C)c1ncccc1Cl)N1CCCC1 1704308983 UQGCEQOOKQZDCB-GFCCVEGCSA-N 267.804 3.046 0 50 CGAA O[C@H]1CC[C@@H](n2ccnc2-c2sccc2Cl)C1 1875249977 OJSUVBVMRNICPP-BDAKNGLRSA-N 268.769 3.351 0 50 CGAA CCN(C(=O)N1CCC[C@@H]1c1cccnc1)C(C)C 336018204 NLZPDPQEDAIXCJ-CQSZACIVSA-N 261.369 3.069 0 50 CGAA CSc1ccccc1CN(C)Cc1cc(C)[nH]n1 215952009 HGMAYZKKHREIKX-UHFFFAOYSA-N 261.394 3.072 0 50 CGAA COc1cc2nccc(Br)c2cc1OC 35261367 RUVHJHVTRNXFOT-UHFFFAOYSA-N 268.110 3.015 0 50 CGAA in-vitro CCNC(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 12718852 SMNDCQHPJQYAAT-AWEZNQCLSA-N 278.371 3.200 0 50 CGAA Fc1ccccc1CSc1nc2ncccc2[nH]1 13113601 ORJUZLVUOWEXML-UHFFFAOYSA-N 259.309 3.389 0 50 CGAA CC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1C(C)=O 15084668 BGYRTQIGRKWEFI-UHFFFAOYSA-N 276.723 3.239 0 50 CGAA COc1ccccc1C(=O)N[C@@H](C)c1ccccc1OC 15967005 WVGSSFHSHFWEBW-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA Fc1cccc(C(F)(F)F)c1N1CC(F)(F)C1 169725624 LOYISAAPRDBEBN-UHFFFAOYSA-N 255.161 3.300 0 50 CGAA Cc1cc(C)nc(-c2noc([C@@H]3CCCOCC3)n2)c1 329568286 HZCCXWPCIVZNSW-GFCCVEGCSA-N 273.336 3.033 0 50 CGAA C1CCC2(CC1)CCC[C@@H]2NCc1nc(C2CC2)n[nH]1 333298746 LNIWIEZEXZGKIU-ZDUSSCGKSA-N 274.412 3.275 0 50 CGAA Cc1c(C(=O)O)sc2ncnc(Nc3ccccc3)c12 20328658 FNTGLAIYDSLJFE-UHFFFAOYSA-N 285.328 3.442 0 50 CGAA C=CC(=O)N1CCCc2cc(C(F)(F)F)ccc21 848979585 SNEZYTWMPRQJKS-UHFFFAOYSA-N 255.239 3.171 0 50 CGAA S=C(NC[C@@H]1CCCO1)Nc1cccc2ccccc12 5594316 ORLMEVCVFBGHLY-ZDUSSCGKSA-N 286.400 3.305 0 50 CGAA CCSc1nnc(-c2ccncc2)n1-c1ccccc1 221595 XPSMCANXRZSQTH-UHFFFAOYSA-N 282.372 3.441 0 50 CGAA Cc1c(Cl)c(C)c(C=O)c(O)c1Br 242220 WXZOTBVPDJYZPO-UHFFFAOYSA-N 263.518 3.237 0 50 CGAA Cc1cccc(CNCc2ccc3c(c2)OCO3)c1 267269 ZBTXVYBPJZGWDX-UHFFFAOYSA-N 255.317 3.014 0 50 CGAA Cc1cccc(NC(=S)NCc2cccnc2)c1C 306822 VDCFHMZRSKJICE-UHFFFAOYSA-N 271.389 3.185 0 50 CGAA CCc1ccccc1NC(=O)CSc1nccc(C)n1 419469 JBTFGIZMTHDEOL-UHFFFAOYSA-N 287.388 3.078 0 50 CGAA CO[C@H](C(=O)Nc1ccccc1F)c1ccccc1 452504 BABMKLKVPBCNIL-AWEZNQCLSA-N 259.280 3.152 0 50 CGAA CCCOc1ccc(/C=C/C(=O)NCC(C)C)cc1 1778349 JLJROILTSILHLO-JXMROGBWSA-N 261.365 3.261 0 50 CGAA Cc1cccn2cc(C3(c4ccccc4)CCNCC3)nc12 2356154198 MESKVOGCQHJQLD-UHFFFAOYSA-N 291.398 3.312 0 50 CGAA CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccc(Cl)o1 4248223 LFJRRMMSGSFIIK-SNVBAGLBSA-N 278.695 3.224 0 50 CGAA COc1ccc2oc(-c3cccc(N)c3C)nc2c1 4736613 CPCYEYZXRPYAKC-UHFFFAOYSA-N 254.289 3.394 0 50 CGAA COc1ccc(NC(=O)c2ccc(C)s2)c(OC)c1 6288958 RJUVIKCWAIYKDY-UHFFFAOYSA-N 277.345 3.326 0 50 CGAA C[C@@]12C[C@H]3C[C@@](Br)(C1)C[C@@](C(=O)O)(C3)C2 100003622 AQYMJKFAOHCXOD-SASUGWTJSA-N 273.170 3.195 0 50 CGAA CC[C@H]1CCCN(C(=O)c2ccc(-c3ncon3)cc2)CC1 117157742 ZXSNLHVAMRVTKY-ZDUSSCGKSA-N 299.374 3.389 0 50 CGAA CCCCN(CCCC)C(=O)c1cc(C)c(C(=N)O)cn1 328599214 QQWLZWLXROSIQW-UHFFFAOYSA-N 291.395 3.316 0 50 CGAA CC(C)Cc1ccc([C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)cc1 2571198 MGXVWZNBFYPVBR-UONOGXRCSA-N 293.432 3.452 0 50 CGAA CC(=O)C(C(C)=O)C(c1ccc(C)o1)c1ccc(C)o1 3846765 UEKWRFLEFBZXBE-UHFFFAOYSA-N 274.316 3.416 0 50 CGAA biogenic CCCC[C@@H](O)CN1CCC(c2ccccc2)CC1 4105174 FVILKFPVOGFNJH-QGZVFWFLSA-N 261.409 3.417 0 50 CGAA CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1cccnc1 72409038 FICPNLRJHBZZDH-UHFFFAOYSA-N 298.430 3.417 0 50 CGAA O=C(Cc1ccsc1)N1CC[C@H](c2ccc(F)cc2)C1 77406179 OQGVLEORIFEGOK-AWEZNQCLSA-N 289.375 3.446 0 50 CGAA CC1(C)CN(C(=O)Nc2cccc3[nH]ccc23)[C@@H]2COC[C@@H]21 333889149 YIKAQVCAYNTHMK-SWLSCSKDSA-N 299.374 3.057 0 50 CGAA CCc1ccc(-c2nccn2-c2ccc3c(c2)OCO3)nc1 71750093 CGYUDWYXDVJPRI-UHFFFAOYSA-N 293.326 3.225 0 50 CGAA C[C@H](Oc1ccccc1-c1cccc2cnccc12)C(N)=O 32593237 KVWCOUAQVXPIOQ-LBPRGKRZSA-N 292.338 3.154 0 50 CGAA COC(=O)C(C)(C)CCCOc1cc(C)c(N)cc1C 40450033 QFUPHJNEMZEAGM-UHFFFAOYSA-N 279.380 3.244 0 50 CGAA Cc1nc2ccccn2c1CN1CCCCCCC1 223516861 DDLYBILBORZPGA-UHFFFAOYSA-N 257.381 3.409 0 50 CGAA CN(Cc1cccnc1)C[C@H]1CCOc2ccccc2C1 95528553 OXOYHXLSSMYCMI-HNNXBMFYSA-N 282.387 3.155 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1ccc3c(c1)OCO3)C2 95529243 GSHRLYLOXNQVIX-ZDUSSCGKSA-N 298.338 3.218 0 50 CGAA CNC(=O)COc1ccc(-c2cccc([C@H](C)OC)c2)cc1 96131093 AGJCAGWROBCLSZ-ZDUSSCGKSA-N 299.370 3.186 0 50 CGAA CCn1ccnc1[C@H]1CCCN(c2nc3ccccc3o2)C1 92046584 NYVZOOPNSQEZMP-ZDUSSCGKSA-N 296.374 3.428 0 50 CGAA CN(CCCc1cccnc1)Cc1nc2ccccc2n1C 244858654 VPLVSLPAZATQPZ-UHFFFAOYSA-N 294.402 3.033 0 50 CGAA O=C(Nc1cc(O)ccc1F)OCc1ccccc1 261493640 GKIXFKYNFKGYHO-UHFFFAOYSA-N 261.252 3.280 0 50 CGAA CC[C@H](Cc1ccc(C)cc1)NC(=O)N1CCCC1 1875261089 KBCIIRBSRMLZHG-OAHLLOKOSA-N 260.381 3.122 0 50 CGAA CCn1c(NCc2c[nH]nc2C)nc2cc(C)ccc21 185748284 BBKLFUQEPNLMBU-UHFFFAOYSA-N 269.352 3.008 0 50 CGAA C1=CC[C@@H](CN[C@H]2CCCO[C@@H]2c2ccncc2)CC1 275524994 LIKWROMIDXYEGQ-HYVNUMGLSA-N 272.392 3.248 0 50 CGAA CC(C)(C)OC(=O)N1CCc2c(Br)ccnc21 95635377 WYYSPBWVNYPCEN-UHFFFAOYSA-N 299.168 3.142 0 50 CGAA in-vitro CCN(C(=O)c1oc2ccccc2c1C)[C@@H](C)CN(C)C 170608621 XWABFUYCWROBHA-LBPRGKRZSA-N 288.391 3.153 0 50 CGAA CCC[C@@H]1C[C@@H]1NC(=O)Cc1csc(C(C)(C)C)n1 225431080 NGIYRDKAOCIZIH-PWSUYJOCSA-N 280.437 3.288 0 50 CGAA CCn1cc(OCCCOc2ccc(Cl)cc2)cn1 582159277 SAEXWWNAQQEFSD-UHFFFAOYSA-N 280.755 3.404 0 50 CGAA CSc1ncccc1NC(=O)[C@@H](C)Oc1ccccc1 1875248228 DYULBKDCYQIHFS-LLVKDONJSA-N 288.372 3.210 0 50 CGAA c1ccc2c(C[C@@H]3COC[C@@H]3NC3CCCC3)ccnc2c1 1704299500 QWYWXKWJMQSSTA-BEFAXECRSA-N 296.414 3.325 0 50 CGAA C[C@@H]1CCCN(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)C1 5092943 GDTCYKNWOQXPNI-LTIDMASMSA-N 297.483 3.311 0 50 CGAA c1ccc(N[C@H]2CCCN(C3CCSCC3)C2)cc1 11937805 JHEKEGNHETZHKK-HNNXBMFYSA-N 276.449 3.459 0 50 CGAA O=C1C[C@@H](c2ccccc2)N(Cc2ccccc2)C(=S)N1 16662129 MCGVYKWVONMXLC-HNNXBMFYSA-N 296.395 3.035 0 50 CGAA C/C=C(\[C@@H](O)c1ccccc1)n1nnc2ccccc21 5282670 BGAOUMOIWZCGNK-BAZYJRCISA-N 265.316 3.026 0 50 CGAA CCc1nc2ccccc2n1Cc1noc([C@H]2C[C@H]2C)n1 225606462 JHHLEQZDLBJMPV-MNOVXSKESA-N 282.347 3.153 0 50 CGAA O=C(O)Cc1cccc(-c2ccc3ccc(O)cc3n2)c1 1875249007 DMUFQIIGNBZMEW-UHFFFAOYSA-N 279.295 3.235 0 50 CGAA O=C(OCc1ccccc1)[C@@H]1CCc2ccccc2N1 4244952 QYJUQBYJMHNIIJ-INIZCTEOSA-N 267.328 3.157 0 50 CGAA in-vitro O=C(O)c1ccc(Cl)c(Br)c1Cl 15021437 OCILIDFQDDWNEN-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA in-vitro O=C(C[C@H]1CC=CCC1)Nc1nccc2cc[nH]c12 827137555 ZDCSDHKSJUYFFX-NSHDSACASA-N 255.321 3.248 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2cccnc2)c(C)c1 2765891 QLMKGGICZINYDY-ZDUSSCGKSA-N 254.333 3.189 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccc(C)cc1 2886604 WDEWWOBLQRIAGO-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA CC(C)(C)c1cnc(CN2CCO[C@@H]3CCCC[C@H]32)o1 230193862 IAZGWUDTZALJAP-CHWSQXEVSA-N 278.396 3.116 0 50 CGAA COCc1csc(NCCc2cccs2)n1 309844639 GAMLCNSIAQELOS-UHFFFAOYSA-N 254.380 3.006 0 50 CGAA C[C@H](c1ccc(C(=O)O)o1)N1CC=C(C(F)(F)F)CC1 382506057 XCLWQKSKHITLCI-MRVPVSSYSA-N 289.253 3.233 0 50 CGAA CC(=O)c1ccc2c(c1)C(=O)c1cc(C(C)=O)ccc1-2 50434 LSDGVBCTFOMRGW-UHFFFAOYSA-N 264.280 3.303 0 50 CGAA CCc1oc(C)cc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1 2325840704 MJKZYBYPJUZXNK-UHFFFAOYSA-N 290.363 3.401 0 50 CGAA Cc1cccc(C)c1NC(=S)NC(=O)c1ccco1 170754 NMALTAUDRAOQBV-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA COc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)cc1OC 242131 PUNOBYRXYOFLIW-VXGBXAGGSA-N 277.364 3.107 0 50 CGAA CC(C)CCn1cnc2c(NCc3ccccc3)ncnc21 266381 IJQIMTZJTGJCAI-UHFFFAOYSA-N 295.390 3.485 0 50 CGAA biogenic COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 320698 ORJVQPIHKOARKV-OAHLLOKOSA-N 295.382 3.456 0 50 CGAA biogenic,in-vitro COc1cccc(C(=O)Nc2c(F)cccc2F)c1 611850 XRPVXXIGEUXARO-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA Cc1ccc2c(c1)CCCN2C(=O)c1ccc2c(c1)OCO2 1053412 QTFKEYAEIWUREB-UHFFFAOYSA-N 295.338 3.317 0 50 CGAA C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H]1CCCO1 1054283 CSUWUMSISIOPCT-SWLSCSKDSA-N 275.392 3.281 0 50 CGAA Cc1ccnc(NC(=O)c2ccc(Cl)s2)c1 2709793 ADWYBNRUODNYPW-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA CC(=O)CC(=O)OCc1ccc(Cl)c(Cl)c1 3130520 XCVDXVFGPDLBLG-UHFFFAOYSA-N 261.104 3.016 0 50 CGAA COc1ccccc1-n1c(S)nnc1-c1cccs1 3236915 TYPKVFOOVVIUNM-UHFFFAOYSA-N 289.385 3.293 0 50 CGAA O=C(CN1CC[C@H]2CCCC[C@H]2C1)Nc1ccccc1F 247359426 DPLMPMVENAIFMV-KGLIPLIRSA-N 290.382 3.276 0 50 CGAA CCCC[C@H](CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100872574 WLLGXSLBOPFWQV-YTFOTSKYSA-N 275.392 3.010 0 50 CGAA in-vitro COc1ccc(COc2cccc(Br)n2)cc1 69465417 CRABHNMKMUZREG-UHFFFAOYSA-N 294.148 3.432 0 50 CGAA c1ccc(CCN[C@@H]2CC[C@@H]3SCCS[C@@H]32)cc1 328592701 BJGIUIJVYKIXKU-QLFBSQMISA-N 279.474 3.198 0 50 CGAA Cc1ccc(OC[C@H](O)CN[C@H](C)CC2(C)CC2)c(C)c1 32578224 NXUOFEBMOXRXAC-HZPDHXFCSA-N 291.435 3.211 0 50 CGAA CO[C@@H](C(=O)N1CC[C@@H]1c1ccccc1)c1ccccc1 357261775 RNEQYDQTKJAPSF-IAGOWNOFSA-N 281.355 3.348 0 50 CGAA Cc1noc(C)c1-c1ccc(C(=O)N2CCCC2)cc1 32550973 IURXQHFYOMQJRK-UHFFFAOYSA-N 270.332 3.194 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3cccn3C)cc2)c1C 360929808 FRWHSDOHPPMVRR-UHFFFAOYSA-N 294.358 3.080 0 50 CGAA C[C@@H](Cc1cccnc1)NC(=O)CCCc1ccccc1 215706228 INNCVSBUYJQSNC-HNNXBMFYSA-N 282.387 3.152 0 50 CGAA Cc1oc(C(C)C)cc1C(=O)N1CC[C@@H](O)CC(C)(C)C1 335057779 QUWZFAOQQQRWCE-CYBMUJFWSA-N 293.407 3.335 0 50 CGAA O=C(Nc1ccccc1Cl)N1CC[C@H]2OCCC[C@@H]2C1 130409454 LRBUGBFUMZOAJA-BXUZGUMPSA-N 294.782 3.373 0 50 CGAA CC(C)c1nnc(CN[C@H]2CCCC23CCOCC3)s1 337390391 NGVAVTDEAIHIJO-LBPRGKRZSA-N 295.452 3.100 0 50 CGAA C/C(=C\c1ccc(F)cc1)C(=O)NCc1nccs1 176012574 MLGPSSUVHLDZLH-CSKARUKUSA-N 276.336 3.002 0 50 CGAA O=C1CO[C@H](c2ccccc2)c2cc(Cl)ccc2N1 71771559 HGBOMAYNCDSUSK-OAHLLOKOSA-N 273.719 3.398 0 50 CGAA O=C(COc1ccccc1F)NC1CCCCCCC1 49535228 DPINZDGJYQYULL-UHFFFAOYSA-N 279.355 3.434 0 50 CGAA C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)NCc1cccnc1 177308845 FGJGWVBJHSCVGW-YOEHRIQHSA-N 295.386 3.169 0 50 CGAA CC[C@H](C)N(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)[C@@H](C)CC 239128691 KQIXAYGARCDYHC-IGQOVBAYSA-N 283.412 3.303 0 50 CGAA N[C@@H]1CCC12CN(C(c1ccccc1)c1ccccc1)C2 95707591 DSZKDNIUEMPRKJ-QGZVFWFLSA-N 278.399 3.199 0 50 CGAA Cc1ccc([C@H](C)CCN2CCC(c3ncon3)CC2)o1 97638060 ZRWOSRUDIKXHDS-GFCCVEGCSA-N 289.379 3.344 0 50 CGAA CC(C)CN(Cc1ccccn1)Cc1nnc(C2CC2)o1 244734596 NILOWTAOGBUJOD-UHFFFAOYSA-N 286.379 3.000 0 50 CGAA COc1cnc(CN(C)[C@@H]2CCCc3ccccc32)cc1O 244816856 SPRZDUFCRIIADA-MRXNPFEDSA-N 298.386 3.305 0 50 CGAA C[C@H](NC(=O)CCOc1ccccc1)C1=CCCCC1 827989629 HCAFSYBFQNQDLJ-AWEZNQCLSA-N 273.376 3.461 0 50 CGAA Cc1cc(CCC(=O)N(c2ccccn2)C2CCCC2)on1 1875276162 XTFWNKQOEGPNQJ-UHFFFAOYSA-N 299.374 3.286 0 50 CGAA O=C(O)c1cc(-c2ccccc2)n(Cc2ccc(F)cc2)n1 44672081 YQBDTAPGBXPGEI-UHFFFAOYSA-N 296.301 3.436 0 50 CGAA in-vitro CC(C)c1nc(CN(C)CCN2C[C@@H]3CC[C@H]2C3)cs1 1565506716 ZITCPKRWEAOQHY-HIFRSBDPSA-N 293.480 3.183 0 50 CGAA O=C(N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1)C1=COCCC1 280130067 ZBOLXCGMUHZMNW-CZUORRHYSA-N 289.350 3.272 0 50 CGAA Cc1ccc(-c2nnc(N3CCCCCC3)n2C)s1 225687025 SUBAZHUFHXMRNX-UHFFFAOYSA-N 276.409 3.232 0 50 CGAA Cc1ccc(C)c(C(=O)N[C@](C)(c2noc(C)n2)C2CC2)c1 647140367 VRSBOFJFVUUYFT-KRWDZBQOSA-N 299.374 3.050 0 50 CGAA CCCc1cc(C(=O)N(CC2CCC2)C(C)C)[nH]n1 192781870 UZSWKLNFVNFKSF-UHFFFAOYSA-N 263.385 3.013 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2)CN1Cc1ccnc(N)c1 193349869 CIBPRFHGXLLEAZ-CZUORRHYSA-N 267.376 3.042 0 50 CGAA COc1ccc(C)cc1-c1ccc(Cl)c(C(N)=O)c1 1506413764 VLWUWWKEVHNDLE-UHFFFAOYSA-N 275.735 3.423 0 50 CGAA Cc1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCO2 64270 SNIXRRLICYCCRP-VQHVLOKHSA-N 281.311 3.376 0 50 CGAA biogenic COc1ccc(Cl)cc1[C@H](C)NCc1nocc1C 1615056685 MHZSUFOSVFZGHQ-JTQLQIEISA-N 280.755 3.496 0 50 CGAA c1cc(CNCc2ccc3c(c2)OCO3)c2cc[nH]c2c1 14987932 BFLFCHOLSNKEEE-UHFFFAOYSA-N 280.327 3.186 0 50 CGAA biogenic Cn1ccnc1CN1CCC(Cc2ccc(F)cc2)CC1 19114008 GFTQRJMCSMUFRV-UHFFFAOYSA-N 287.382 3.014 0 50 CGAA CC[C@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O 19787669 QYJWAEMPQZQWEL-CYBMUJFWSA-N 285.347 3.300 0 50 CGAA CCOC(=O)c1sc(-c2cccc(C)c2)cc1N 19797277 HZIRULFWUPMAJU-UHFFFAOYSA-N 261.346 3.482 0 50 CGAA CN1Cc2ccccc2C[C@H]1Cn1ccnc1-c1ccco1 1875243538 LGKPNAXBYVPKJI-INIZCTEOSA-N 293.370 3.200 0 50 CGAA C[C@H](C(=O)N(C)C1CCCCC1)n1cnc2ccccc21 225488578 MVBLYAMAFLZGJL-CYBMUJFWSA-N 285.391 3.388 0 50 CGAA COC(=O)[C@@H](C)n1c(-c2ccccc2)nc2ccccc21 12381073 JOEKHPCYMUIZEN-GFCCVEGCSA-N 280.327 3.437 0 50 CGAA CCc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1 376288 NNUQRNQKMGINAD-KGLIPLIRSA-N 275.348 3.079 0 50 CGAA O=C(NC(c1ccccc1)c1ccccc1)C(F)(F)F 437029 BEMFNAPUMIQIBX-UHFFFAOYSA-N 279.261 3.455 0 50 CGAA CCN(CC)C(=O)c1c(Cl)nc(C)c(Cl)c1C 269540 KEJYIZNIFGLCLF-UHFFFAOYSA-N 275.179 3.487 0 50 CGAA Cc1nnc2c(SC(C)C)nc3ccccc3n12 6703392 RJVVPDRNYMDWMF-UHFFFAOYSA-N 258.350 3.086 0 50 CGAA COc1ccc(OC)c(Nc2ncnc3ccccc23)c1 132637 AQFZJYBUQQYILV-UHFFFAOYSA-N 281.315 3.391 0 50 CGAA CCO[P@@](=O)(c1ccccc1)[C@H](O)c1ccc(F)cc1 314831 CYFUKEROPIFLLI-YWZLYKJASA-N 294.262 3.457 0 50 CGAA c1ccc(CSc2nnc(-c3ccccn3)o2)cc1 800911 IGKIGLCECYLVRB-UHFFFAOYSA-N 269.329 3.424 0 50 CGAA CC(C)Cc1cc(C(=O)Nc2ccc(F)cc2F)no1 2465789 AFNGJFWOMTXPRO-UHFFFAOYSA-N 280.274 3.404 0 50 CGAA aggregator CCCCN(C)CCC(=O)Nc1cc(C)ccc1C 2765209 ZFQTZVWWJCOPMP-UHFFFAOYSA-N 262.397 3.364 0 50 CGAA COc1cc(-c2ccc(C3CC3)cc2)c(=N)[nH]c1C 2356165971 LZQOAOTZPORDAS-UHFFFAOYSA-N 254.333 3.356 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2ccc(Cl)cc2)n1 4019997 OAAPSDLSJPQFTI-UHFFFAOYSA-N 276.727 3.391 0 50 CGAA COc1cc2c(c(OC)c1)[C@H](c1ccccc1C)CC(=O)N2 4488823 KAMNJLLVWVXPGQ-AWEZNQCLSA-N 297.354 3.486 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2nccnc2c1 4810758 RMKBWZCCJFKNFA-GFCCVEGCSA-N 289.338 3.221 0 50 CGAA CC(C)(C)NC[C@@H](O)COc1ccc(Cl)cc1Cl 4834123 LGXQNCLTQPJWBA-SNVBAGLBSA-N 292.206 3.121 0 50 CGAA CCOc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 4842222 AKKVOMWOJPBUHV-CYBMUJFWSA-N 285.343 3.491 0 50 CGAA COc1ccc(C=O)cc1CN1CCCc2ccccc21 6230682 KCDSJVAVFGKGIJ-UHFFFAOYSA-N 281.355 3.461 0 50 CGAA C[C@@H]1[C@H](C(=O)N(C=O)c2ccccc2F)[C@H]2C=C[C@H]1C21CC1 101857571 QFOGUNLOKPEKEF-VLXAULBPSA-N 299.345 3.163 0 50 CGAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccccc1Cl 22078163 IZHZCEUUWHTUJU-DOMZBBRYSA-N 264.800 3.009 0 50 CGAA Cc1ccc(-c2nn3c(O)c4c(nc3c2C)CCC4)cc1 107292462 PNTCMWTUAHWTAY-UHFFFAOYSA-N 279.343 3.207 0 50 CGAA CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1 169548 PKTGMAZTFQFXEI-UHFFFAOYSA-N 282.752 3.334 0 50 CGAA CC[C@H](C)c1ccc(NC(=O)c2cc3ncccn3n2)cc1 2788461 RMYSZGOLRSDSDE-LBPRGKRZSA-N 294.358 3.495 0 50 CGAA Cc1nc(CC(=O)N2CC[C@@H]2c2cccs2)cs1 72474685 GJKHPSQUFSOBSN-LLVKDONJSA-N 278.402 3.029 0 50 CGAA CSc1ncc(CN(C)[C@@H](C)c2nc(C)cs2)cn1 215661102 HGMPKFGHGQHFTQ-JTQLQIEISA-N 294.449 3.156 0 50 CGAA O=C(O)c1ccc(-c2ccc(NC(=O)C3CCC3)cn2)cc1 32919038 ODOFDVRASRWIRK-UHFFFAOYSA-N 296.326 3.185 0 50 CGAA CCCO[C@H]1CCCN(C2Cc3ccccc3C2)C1 32511836 HHRYZGDJBZTVIL-KRWDZBQOSA-N 259.393 3.045 0 50 CGAA CN(C(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)C1CCC1 242001077 VCTXXYVBXYPVRL-MYBUGEPTSA-N 262.397 3.005 0 50 CGAA Cc1nn(C)cc1NC(=O)C[C@@H](C)Cc1cccc(F)c1 175181414 BNNJDRLVRDTTFD-NSHDSACASA-N 289.354 3.075 0 50 CGAA CCOc1ccccc1-c1nccn1Cc1cc(C)no1 71764655 OQCVYZDAFXDCPW-UHFFFAOYSA-N 283.331 3.294 0 50 CGAA c1ccc2c(c1)CCC(N[C@H]1CCO[C@H](C3CC3)C1)CC2 334521951 HXEVKSITGMYHEY-OALUTQOASA-N 285.431 3.481 0 50 CGAA C[C@@H](CN1CC[C@H](Oc2ccncc2)C1)c1ccccc1 131926832 CADOTINMNIQEPF-YJBOKZPZSA-N 282.387 3.338 0 50 CGAA CCOc1ccc(C(=O)NC2(c3ccccc3)CC2)o1 220425788 VOFLXJYGXOTSRW-UHFFFAOYSA-N 271.316 3.097 0 50 CGAA Cc1ccc2c(c1)[C@H](NCc1conc1C)CCC2 292903284 GTIKOFMFHCQFSU-MRXNPFEDSA-N 256.349 3.459 0 50 CGAA CO[C@H]1CCCN(Cc2ccccc2OC(F)(F)F)C1 130292813 HAZIDQLDOCWGDM-LBPRGKRZSA-N 289.297 3.196 0 50 CGAA CCn1nc(C)nc1-c1cccc([C@@H](C)N2CCCC2)c1 426440218 DJNVRCFBUXXWSF-CYBMUJFWSA-N 284.407 3.430 0 50 CGAA CCn1ccnc1[C@@H]1CCCN(C(=O)C2CCCCC2)C1 92077789 UXABAWGYSHRCOZ-OAHLLOKOSA-N 289.423 3.189 0 50 CGAA O=C(O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1 142132905 AOTXCKTZBUSXFK-INIZCTEOSA-N 287.334 3.112 0 50 CGAA Cn1nccc1CN1CCC[C@H](c2ccccc2)CC1 93003752 PRULGMONHBNQTL-INIZCTEOSA-N 269.392 3.190 0 50 CGAA CSc1cccc(CN2CCC[C@@H](N(C)C)CC2)c1 97756395 UISIJOPYLHAIKN-OAHLLOKOSA-N 278.465 3.325 0 50 CGAA Cc1nn(-c2ccccc2)cc1Nc1ncnc2c1CCC2 541898775 FUCZOMTVXUYUAN-UHFFFAOYSA-N 291.358 3.203 0 50 CGAA CCc1noc([C@H](CC)Nc2cccnc2Cl)n1 874434893 GWIIBPMOFIWTKL-QMMMGPOBSA-N 266.732 3.244 0 50 CGAA CC(=O)c1cc(CN[C@H](C)C2=CCCCC2)n(C)c1 952983989 XSVMMQFRTOSSFZ-GFCCVEGCSA-N 260.381 3.206 0 50 CGAA COc1ccc(CN(C)CCc2ccccc2)cc1 23281184 KVEUNZRHYDQFFJ-UHFFFAOYSA-N 255.361 3.370 0 50 CGAA CCOP(=O)(CC(=O)Nc1cccc(C)c1)OCC 1776003864 DFPYZAHUKZJFOT-UHFFFAOYSA-N 285.280 3.200 0 50 CGAA COc1ccc([C@@H](NCCC[C@H](C)O)C(C)C)cc1 279202648 XMJGCFHMGDDDCE-BBRMVZONSA-N 265.397 3.143 0 50 CGAA C[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1 221705143 SMYPKVWXUZGSEQ-LNSITVRQSA-N 293.794 3.081 0 50 CGAA CCc1cnccc1NC(=O)CCCC1CCOCC1 280933552 AEJHAKQHAPFNCI-UHFFFAOYSA-N 276.380 3.179 0 50 CGAA CC(C)n1cc(C(=O)Nc2ccc3c(c2)C(=O)CCC3)cn1 188263929 MBXSJLTVAZWPOH-UHFFFAOYSA-N 297.358 3.235 0 50 CGAA COc1cccc(CN2CCCC[C@H]2c2ncc[nH]2)c1F 192946897 ZFQKNDRNZJFWBP-ZDUSSCGKSA-N 289.354 3.285 0 50 CGAA C[C@H](NC(=O)CC(=O)O)c1ccccc1Oc1ccccc1 737677885 YYERWHDZDXGYFN-LBPRGKRZSA-N 299.326 3.131 0 50 CGAA CCc1noc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1C 1616079730 IWHXYLAYKSNYFP-OLZOCXBDSA-N 270.332 3.288 0 50 CGAA C[C@@H](CCc1ccccc1)NCC(C)(C)CN(C)C 2464101 ROVBRZAMOJHQBM-HNNXBMFYSA-N 262.441 3.185 0 50 CGAA Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)s2)c1 13331176 YLPUUWJBJFOTLT-UHFFFAOYSA-N 296.355 3.161 0 50 CGAA CC(C)c1nc(CN(C)[C@@H](C)c2cccc(O)c2)no1 109785621 YMEOBIHSTUQXOB-NSHDSACASA-N 275.352 3.092 0 50 CGAA Cc1ccc2cccc(NC(=O)c3ccco3)c2n1 4749172 FCWIZXSZQSUDSS-UHFFFAOYSA-N 252.273 3.389 0 50 CGAA C[C@@H]1CN(c2ncncc2-c2ccccc2)CC(C)(C)CO1 2325767414 MOWQDAXGUAZWFQ-CQSZACIVSA-N 297.402 3.395 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 49909 OWDDWJADXOAVEW-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA CCOc1ccc(OCC(=O)Nc2cccc(F)c2)cc1 147172 WWNLLQIDYOXZEB-UHFFFAOYSA-N 289.306 3.242 0 50 CGAA C[C@H](NC(=O)[C@@H](C)Oc1ccccc1)c1ccccc1 362655 HTGAZFXIYMIVHR-UONOGXRCSA-N 269.344 3.331 0 50 CGAA CN(Cc1ccccc1Cl)C(=O)NC(C)(C)C 398766 DMMQYEBLFNYWDR-UHFFFAOYSA-N 254.761 3.280 0 50 CGAA CC(=O)c1cccc(NC(=O)C(Cl)(Cl)Cl)c1 2143231 NAAMDUJMAWYRGO-UHFFFAOYSA-N 280.538 3.198 0 50 CGAA C[C@H](c1cccnc1)n1ccnc1-c1cncs1 2356143301 BUBCUSVSDDFHLN-SNVBAGLBSA-N 256.334 3.011 0 50 CGAA CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1 3907677 OLOWDFSQRHHDED-UHFFFAOYSA-N 264.712 3.135 0 50 CGAA CC(C)COc1ccc(C(=O)O)cc1Br 8722872 NTAPCKAPRLFNDG-UHFFFAOYSA-N 273.126 3.182 0 50 CGAA O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2 8995521 INBQBKLALFQSEW-UHFFFAOYSA-N 298.323 3.277 0 50 CGAA Cc1cccc(-c2cc(=O)c3cc(N)ccc3o2)c1 9573771 PZCDWXANMGPIEQ-UHFFFAOYSA-N 251.285 3.351 0 50 CGAA biogenic Cc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1C 10155532 IGELGEMXWPFWAS-UHFFFAOYSA-N 278.739 3.181 0 50 CGAA Clc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1 26507375 LLCPOKBJNPDRKN-UHFFFAOYSA-N 256.696 3.187 0 50 CGAA C/C=C(\C)CN1CCN(C/C=C/c2ccccc2)CC1 22455384 GWDYYIIJGQJYPN-VJOITTNLSA-N 270.420 3.284 0 50 CGAA Cn1nccc1CN1CCCC[C@H]1CCc1cccs1 20451356 IYPPUPQSKVMLLG-AWEZNQCLSA-N 289.448 3.469 0 50 CGAA O=C(CCn1cccc1)Nc1nc2c(s1)CCCCC2 409413034 ADIBAJSEYDSUIN-UHFFFAOYSA-N 289.404 3.242 0 50 CGAA COCCOCc1ccc(Br)cc1Cl 125905533 UAZOSTQOJPUAOM-UHFFFAOYSA-N 279.561 3.266 0 50 CGAA COc1ccc(CN(C)C(=O)c2ccc(F)cc2)cc1 6697964 NXSHQLYQJHNROC-UHFFFAOYSA-N 273.307 3.107 0 50 CGAA CN(Cc1ccc(F)c(F)c1)C(=O)Nc1ccc(F)cn1 123027615 CVRDALMUKBUGQB-UHFFFAOYSA-N 295.264 3.163 0 50 CGAA O[C@H](CNc1nccc(C2CCCC2)n1)c1ccccc1 71765577 APZRJMMDVPQJCR-MRXNPFEDSA-N 283.375 3.280 0 50 CGAA Cc1ncsc1CN(C)Cc1cc(C(=O)O)sc1C 155984924 UBSACVHIGMMILQ-UHFFFAOYSA-N 296.417 3.152 0 50 CGAA Cc1nc(O)c2cc(Br)c(Cl)cc2n1 217048498 OOMALTMQVIGSRO-UHFFFAOYSA-N 273.517 3.060 0 50 CGAA CC(C)c1nc(CN(C)Cc2cnc3ccccn23)co1 215719062 LMPORLWOSIIUPO-UHFFFAOYSA-N 284.363 3.078 0 50 CGAA O=C(O)c1cc(Br)c(Cl)cc1Cl 44197536 HWUOPUMSIRQTGW-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA CCOC1(C)CCN(C(=O)N(C)Cc2ccccc2)CC1 292236979 IRZJDMOKVIXLMH-UHFFFAOYSA-N 290.407 3.129 0 50 CGAA Cc1ccc(CNC(=O)CC[C@H](C)N2CCCC2)c(C)c1 426465390 AMUYYHPIYILFMJ-INIZCTEOSA-N 288.435 3.184 0 50 CGAA CC(=O)NC(C)(C)C[C@@H](C)NC1(c2cccc(C)c2)CC1 534676959 PBKDZBWQKAGOOQ-CQSZACIVSA-N 288.435 3.267 0 50 CGAA C/C=C/CC(=O)N[C@H](C)c1ccc(OCC)c(F)c1 534675359 HYPAWMFPTMYBNU-DUMNWFOQSA-N 265.328 3.368 0 50 CGAA CCn1c(C)cc2cc(NC(=O)CCn3cccn3)ccc21 823582656 WJBDWWWDZUWWRW-UHFFFAOYSA-N 296.374 3.195 0 50 CGAA CN(C[C@@H]1CCOC1)c1nc2ccc(Cl)cc2s1 670461368 KSZMZZBKOVLRRD-VIFPVBQESA-N 282.796 3.422 0 50 CGAA C[C@H](C(=O)N1C[C@H]2CC=CC[C@H]2C1)n1cnc2ccccc21 871516984 WGGZPBYJWGJDPG-KFWWJZLASA-N 295.386 3.022 0 50 CGAA C=CC(=O)N1CCC[C@@]2(CCCCc3ccccc32)C1 888098829 SMIKJPKRVGOIQE-SFHVURJKSA-N 269.388 3.459 0 50 CGAA C=CC(=O)Nc1ccc2c(Cl)ccc(OC)c2n1 888098989 ZABGQDPNMDTXFR-UHFFFAOYSA-N 262.696 3.021 0 50 CGAA Cc1ncncc1[C@@H](C)NCC1([C@H]2CCCCO2)CCC1 631732705 ODJRAZZHADTYIV-CZUORRHYSA-N 289.423 3.175 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 225151420 HWHMKMFHPKXIHR-HUBLWGQQSA-N 272.348 3.020 0 50 CGAA C[C@H](NCc1ccc2c(n1)CCCC2)c1ccoc1 562498875 RHVRMAARBAKYHC-LBPRGKRZSA-N 256.349 3.404 0 50 CGAA O=C(N[C@H]1CCc2cc(F)ccc21)N1CCC(F)(F)CC1 792847233 HAVCMUREFRIDQM-ZDUSSCGKSA-N 298.308 3.254 0 50 CGAA CCc1nccn1C[C@H](C)NCc1c(F)cccc1Cl 1506406431 KLMNVSRMWIKRJM-NSHDSACASA-N 295.789 3.416 0 50 CGAA Cc1cc(C)nc(N[C@@H](C)c2nc(C)sc2C)n1 1529151011 DVJFTFNTDJYGPL-VIFPVBQESA-N 262.382 3.340 0 50 CGAA CCCC[C@@H]1CN(Cc2ccccn2)C[C@H](C2CC2)O1 1529099148 RLFKRYJYWPSUKN-IAGOWNOFSA-N 274.408 3.251 0 50 CGAA Cc1cc2cccc(C(=O)NC[C@H]3CC3(F)F)c2o1 1857699732 WVHIGRPJBLPIQY-SNVBAGLBSA-N 265.259 3.126 0 50 CGAA COc1ccncc1NC(=O)c1cc(Cl)ccc1OC 346725268 XFLJTOJVXVDREO-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA Cc1ccc2c(C)c(C(=O)NCc3ccncc3)oc2c1 5028165 JBIDZQHWPCNJHP-UHFFFAOYSA-N 280.327 3.375 0 50 CGAA Cc1ccc(Cl)cc1N1CCN(C(=O)CC(C)C)CC1 13331817 YMNWTRWYHUDHDJ-UHFFFAOYSA-N 294.826 3.343 0 50 CGAA C[C@H](c1ccccc1)[C@@H]1OC[C@@H](CN2CCCCC2)O1 13510703 ODYIWFSYHAIAAO-DJIMGWMZSA-N 275.392 3.018 0 50 CGAA CCC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1 14554941 ZCZCXRQRCSOCFR-UHFFFAOYSA-N 286.306 3.427 0 50 CGAA FC1(F)CCCN(c2cccc(Br)n2)C1 169725489 VJFSUQQCLMLUFV-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA COc1ccc(OCCC(=O)Nc2ccccc2)cc1 616104 NDLBAVPORDISHA-UHFFFAOYSA-N 271.316 3.103 0 50 CGAA COc1ccc(OC)c(CNCCc2ccc(F)cc2)c1 19720837 KWRYZXFVBBUOAC-UHFFFAOYSA-N 289.350 3.175 0 50 CGAA in-vitro Cc1ccnc(CNC(=O)N[C@H]2CCc3ccc(F)cc32)c1 581986028 XTMWFZCFNKJPHM-INIZCTEOSA-N 299.349 3.016 0 50 CGAA O=C(OCc1cc2ccccc2o1)c1cccc2nn[nH]c12 800208501 MBBWBUJVJRXCKO-UHFFFAOYSA-N 293.282 3.061 0 50 CGAA O=C(NCc1cccnc1)c1cccc(-c2ccccc2)n1 1858208990 FJQNZHWHOHPROB-UHFFFAOYSA-N 289.338 3.074 0 50 CGAA CN(C)CCN(C)Cc1ccc(-c2ccccc2)cc1 22455118 VSNURBSKUSGANJ-UHFFFAOYSA-N 268.404 3.347 0 50 CGAA CC1=CCC[C@H](C)[C@@H]1CN[C@@H]1CC[C@H](C(=N)O)C1 333501583 CQMAVHFMKJFSRZ-IGQOVBAYSA-N 250.386 3.272 0 50 CGAA O=C([C@@H]1CC12CCCC2)N1CCCC[C@@H]1c1cc[nH]n1 336474906 FMFKDZPPEJRDFK-GXTWGEPZSA-N 273.380 3.044 0 50 CGAA CC(C)=CCC[C@H](C)N=c1ccnc(N2CCCCC2)[nH]1 2325817565 BHVOBEADXZLDKU-HNNXBMFYSA-N 288.439 3.436 0 50 CGAA C[C@H](Oc1ccc(-c2ccc([C@H](C)O)cc2)cc1)C(=O)O 2325825834 DMUVSTIGXVFSRZ-RYUDHWBXSA-N 286.327 3.259 0 50 CGAA O=C(O)c1ccccc1C(=O)Nc1ccc2ncccc2c1 42993 OCAXJEBVIIGDJO-UHFFFAOYSA-N 292.294 3.185 0 50 CGAA O=C(NCCc1ccccc1)c1ccc(Cl)cc1 47229 WVDXMBBVTMQIHU-UHFFFAOYSA-N 259.736 3.313 0 50 CGAA biogenic CCc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 240211 SQUFUVGDAMHDPI-OLZOCXBDSA-N 275.348 3.079 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C)n2)cc1 364534 WZTQGCYGSQUKHK-CYBMUJFWSA-N 270.332 3.104 0 50 CGAA Cc1ccc(NC(=O)c2ccccc2C(=O)O)c(C)c1 398241 OGDYXGYGOUDAHW-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA Cc1ccc(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)c(C)c1 448394 YTVBIIWCZUTCRJ-IXDOHACOSA-N 291.435 3.306 0 50 CGAA C[C@@H](c1ccccc1)n1cnc2ccccc2c1=O 612581 SCHNXFGSEUTJIY-LBPRGKRZSA-N 250.301 3.006 0 50 CGAA S=C(NCCC1=CCCCC1)NCc1ccco1 2857119 QBVPEOBEHLTIMC-UHFFFAOYSA-N 264.394 3.134 0 50 CGAA CCN(CC)c1nc2c(s1)C(=O)CC(C)(C)C2 3684683 HDIOLERXQHVQQR-UHFFFAOYSA-N 252.383 3.144 0 50 CGAA CCCNCc1cc(Br)ccc1OCC 4867690 NWYSHQNBYMZOQQ-UHFFFAOYSA-N 272.186 3.347 0 50 CGAA COc1ccc(OC)c(NC(=O)Cc2ccccc2C)c1 6726111 KFAQPBZCNOEQPA-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA CCSc1nnc(NC(=O)Cc2ccccc2C)s1 6730456 MMQOBCNAAZDYCA-UHFFFAOYSA-N 293.417 3.140 0 50 CGAA BrC1(Br)[C@H]2CC=CC[C@@H]21 100045821 AWKRIXVNHXXYBN-WDSKDSINSA-N 251.949 3.069 0 50 CGAA CC[C@H](N[C@@H]1CCN2CCC[C@H]2C1)c1ccc(OC)cc1 251032628 APUITFHRYSJQFN-RYRKJORJSA-N 288.435 3.363 0 50 CGAA C[C@@H](Sc1ccccn1)C(=O)N(C)Cc1ccsc1 67673269 FRXJRJJQZNQJCW-LLVKDONJSA-N 292.429 3.282 0 50 CGAA Cc1ccc(N)cc1NC(=O)Nc1cc(N)ccc1C 34099432 KLLHGOCRQSWCNG-UHFFFAOYSA-N 270.336 3.112 0 50 CGAA c1cncc([C@@H]2CCCN2c2cc(NCC3CC3)ncn2)c1 362722852 FKYHZMGDXMBMGN-HNNXBMFYSA-N 295.390 3.035 0 50 CGAA Cc1cccnc1N1CCN(Cc2ccn(C(C)C)c2)CC1 71681217 GRPAPFOUCXBKGV-UHFFFAOYSA-N 298.434 3.095 0 50 CGAA COc1ccc(F)cc1-c1nccc(NC(C)C)n1 216353546 OZMNNKXTIXNYNS-UHFFFAOYSA-N 261.300 3.112 0 50 CGAA C=Cc1ccc(C(=O)N(Cc2nnc(C)o2)C(C)(C)C)cc1 242389246 ZVLVWAKZDKPAEG-UHFFFAOYSA-N 299.374 3.462 0 50 CGAA O=C(N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)c1ccsc1 219812898 QYFIQIMTOHLBDT-XGUBFFRZSA-N 291.416 3.072 0 50 CGAA CC(C)c1cc(C(=O)NCCCCc2ccccc2)n(C)n1 82097367 AAPNCQYRBHMHMH-UHFFFAOYSA-N 299.418 3.296 0 50 CGAA Cc1cccc([C@@H](C)Nc2cn[nH]c(=O)c2Cl)c1C 265176958 CWAOWXXZWBQZDR-SNVBAGLBSA-N 277.755 3.213 0 50 CGAA Cc1noc2nc(C(C)C)cc(C(=O)NCc3ccco3)c12 49546582 TUXJPYPWJKUQHF-UHFFFAOYSA-N 299.330 3.178 0 50 CGAA COC(=O)c1csc(Cc2ccc(Cl)cc2)n1 97756762 GNSVTQODPXNWEG-UHFFFAOYSA-N 267.737 3.174 0 50 CGAA CCNC(=O)c1ccc(-c2cccc([C@H](C)OC)c2)o1 426509598 XEDHUQKEJBVYHI-NSHDSACASA-N 273.332 3.404 0 50 CGAA O=C(NC[C@@H]1CCC[C@@H]1c1ccccc1)Nc1ccncn1 297017641 VZVBMUPNKTWFHW-LSDHHAIUSA-N 296.374 3.182 0 50 CGAA COCCCCCC(=O)NC1(c2ccc(C)cc2)CC1 534583100 MVALEUUSQZIZDU-UHFFFAOYSA-N 275.392 3.307 0 50 CGAA Cc1cc(-c2cc(F)cc3c2O[C@H](CN)C3)ccc1F 299790319 BPQWRXTUDTXOFQ-ZDUSSCGKSA-N 275.298 3.202 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1ccc(-c2ccncc2)cc1 1875383785 ASBPUPDEKPQWBX-XLIONFOSSA-N 282.387 3.468 0 50 CGAA C=CC(=O)N(Cc1ncoc1C)c1cc(C)c(F)cc1F 1875388126 OAOBYHLJJHMKLF-UHFFFAOYSA-N 292.285 3.289 0 50 CGAA CSc1ccc(NC(=O)N2CC(C3CCC3)C2)cn1 1875297205 GVUMJIMCFDHGJO-UHFFFAOYSA-N 277.393 3.067 0 50 CGAA O=C(Nc1ccccc1OC[C@@H]1CCCO1)C1CC=CC1 952965683 QZCRVIYEGUZAAE-AWEZNQCLSA-N 287.359 3.149 0 50 CGAA COC(=O)c1cc(Cl)c2cccc(Cl)c2n1 38537301 NWTKQPIRZXAPEZ-UHFFFAOYSA-N 256.088 3.328 0 50 CGAA in-vitro CC(C)c1nnc(COc2ccc([C@@H]3CCOC3)cc2)o1 190293570 LBMWGOIRWNRZEW-CYBMUJFWSA-N 288.347 3.276 0 50 CGAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1c[nH]nc1C1CC1 585126837 JMFLLGYIHOAVFK-ZMLRMANQSA-N 259.353 3.052 0 50 CGAA Cc1cccc(OCCN(C)[C@@H](C(=O)O)c2ccccc2)c1 572532934 KOSHXEQSNLMEJB-QGZVFWFLSA-N 299.370 3.132 0 50 CGAA COc1ccc(OC(=O)/C=C/c2ccc(F)cc2)cc1 131401 FJWNVJMTJJYXSV-NYYWCZLTSA-N 272.275 3.453 0 50 CGAA C[C@H]1CCN1C(=O)C1(Nc2ccccc2)CCCC1 1857682579 WPIJVEREHULZSS-ZDUSSCGKSA-N 258.365 3.032 0 50 CGAA O=C(O)CCCOc1ccc(Br)cc1Cl 5175412 ONHVPBZUFNLIFO-UHFFFAOYSA-N 293.544 3.346 0 50 CGAA CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccco2)cc1 12138351 LJRQYNGZSDXHSM-NSHDSACASA-N 286.331 3.060 0 50 CGAA Fc1ccccc1Oc1ncccc1CNCc1ncc[nH]1 19744277 QJCBTXNQYCRMBA-UHFFFAOYSA-N 298.321 3.026 0 50 CGAA CN(C)c1ncc(-c2nccn2CC2C(C)(C)C2(C)C)cn1 1857676875 YEPIODKBKZMCAX-UHFFFAOYSA-N 299.422 3.088 0 50 CGAA CCc1ncnc(Oc2ccc(-n3cccn3)cc2)c1F 301997117 OZAZXWXVTOFAMP-UHFFFAOYSA-N 284.294 3.156 0 50 CGAA CC(C)(C)c1[nH]nc(C(F)(F)F)c1Br 238115784 AJSUQONSUOXPKI-UHFFFAOYSA-N 271.080 3.489 0 50 CGAA COc1ccccc1-c1noc(Cn2ccnc2C(C)C)n1 367904153 NMUMXHCZWYOOAD-UHFFFAOYSA-N 298.346 3.113 0 50 CGAA O=C(CCNc1ccc2ccccc2n1)N1CCCCC1 159338460 QVQYPMWQMGKKNQ-UHFFFAOYSA-N 283.375 3.049 0 50 CGAA Cc1ccc2nc([C@H]3CCCN3Cc3nncs3)[nH]c2c1 930486642 NJWSUFRJBQNWDF-CYBMUJFWSA-N 299.403 3.060 0 50 CGAA COc1ccc(CNc2cccc(F)c2)c(OC)c1 280284 AJKHCTMFXBLTHH-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA Cc1cccc(Cn2c(CCCO)nc3ccccc32)c1 1808441 QFVFRNPGIIXNAP-UHFFFAOYSA-N 280.371 3.318 0 50 CGAA C[C@H](NS(=O)(=O)C[C@@H]1CC[C@@H](C)C1)c1cccc(F)c1 2325869188 BTCIRBCQQUYOPP-FRRDWIJNSA-N 299.411 3.242 0 50 CGAA CN(c1cccc2cccnc12)S(=O)(=O)c1ccccc1 122163 JNGBBOKOZLTUNX-UHFFFAOYSA-N 298.367 3.060 0 50 CGAA CC(=O)Oc1ccc2nc(-c3ccccc3C)oc(=O)c2c1 367698 BNFPNOKQWQQNSP-UHFFFAOYSA-N 295.294 3.089 0 50 CGAA Cc1cccc(-c2nc3ccc(C)cc3c(=O)o2)c1 394895 FGQBPAVWCHPPSJ-UHFFFAOYSA-N 251.285 3.472 0 50 CGAA Cc1ccc(NC(=O)c2ccc(Cl)c(N)c2)cc1 458523 TYJILXHLAABZGF-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(c1ccccc1)N2 6703765 YQCKWJOKZYXMJV-BLLLJJGKSA-N 273.380 3.263 0 50 CGAA CCc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1 6709612 KFDRZDNFKACAGV-UHFFFAOYSA-N 292.342 3.082 0 50 CGAA Cc1cccc(-c2noc(-c3ccc(N)cc3)n2)c1 8701877 QRLNLRHSHPXWCD-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA CCN(C(=O)CCN1C[C@H]2CC[C@H]1C2)c1ccccc1C 102581931 VQABINUAEFXPEG-HOTGVXAUSA-N 286.419 3.222 0 50 CGAA O=Cc1ccc(O)c(Cc2c(F)cccc2Cl)c1O 4042448 JAIAXILQCXHSCD-UHFFFAOYSA-N 280.682 3.294 0 50 CGAA Cc1nnc(CN(C)[C@@H]2CCC[C@H]2Cc2ccccc2)o1 252487305 VHNIUVFRQOXMAI-JKSUJKDBSA-N 285.391 3.221 0 50 CGAA Cc1cc(N2CCC(Cc3cccnc3)CC2)ccn1 253418072 IXSRUVZCXORLFY-UHFFFAOYSA-N 267.376 3.244 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cccc2nccnc12 65502185 RXMSFXSYSGODEX-TXEJJXNPSA-N 269.348 3.033 0 50 CGAA CCc1ccc(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)o1 328608594 APRCYHDMGUCJTQ-RISCZKNCSA-N 279.380 3.023 0 50 CGAA CCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1OC 30542715 CZRPDAHVKHLUHG-INIZCTEOSA-N 282.343 3.282 0 50 CGAA O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1 1400738 MZUXGPWNSZFCJQ-UHFFFAOYSA-N 270.719 3.486 0 50 CGAA Cc1cccc(C(=O)Oc2ccccc2-c2nnco2)c1 3181041 GURSVDQDQNTJQC-UHFFFAOYSA-N 280.283 3.264 0 50 CGAA O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 5774678 QTTDNXQOBCOVFD-HUUCEWRRSA-N 297.310 3.138 0 50 CGAA CC(C)c1ccoc1C(=O)N1CCc2ccc(O)cc2C1 332031471 VJMNNTQSITWPTK-UHFFFAOYSA-N 285.343 3.307 0 50 CGAA CCc1cc(NC(=O)c2cccc3c2CCCC3)n(C)n1 449876826 MURCQPPBJHPBSX-UHFFFAOYSA-N 283.375 3.114 0 50 CGAA C[C@H](c1cccc(-c2cncc(N)c2)c1)N1CCCC1 32587055 BPIVYMDZQOLJQO-CYBMUJFWSA-N 267.376 3.488 0 50 CGAA CCc1nc(C(=O)N2CC3(CCC3)[C@H]2C(C)C)c(C)o1 335951016 XZTAXSUDRUYLKG-CQSZACIVSA-N 276.380 3.196 0 50 CGAA CCN(C(=O)c1ccsc1)[C@@H]1CCOC(C)(C)C1 223085819 KTYZJCLGVZPXBT-GFCCVEGCSA-N 267.394 3.168 0 50 CGAA O=C(NCC1=CCCCC1)c1ccc(-c2cnccn2)cc1 426662105 LRSRYIJHRFZRHZ-UHFFFAOYSA-N 293.370 3.374 0 50 CGAA Cc1cc(N2CCC(CN3CCCCC3)CC2)ccn1 96180256 SCQDETWIDNFZBJ-UHFFFAOYSA-N 273.424 3.092 0 50 CGAA CCCCCNC(=O)N(C)Cc1ccc2nsnc2c1 426683997 WZENQDCDDKGBCY-UHFFFAOYSA-N 292.408 3.023 0 50 CGAA CCCCn1ccnc1C1CCN(c2ccnc(N)c2)CC1 91808487 WWCOIYXNIHPRMR-UHFFFAOYSA-N 299.422 3.044 0 50 CGAA Clc1cccc(CCc2nc([C@@H]3CCOC3)no2)c1 96138427 LSSOWGHOQGOOBR-LLVKDONJSA-N 278.739 3.012 0 50 CGAA O=C(Nc1cccc(F)c1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 245344078 XHDYNCIABNEPHO-TXFQPVFDSA-N 260.312 3.088 0 50 CGAA COc1cnc(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1O 244796180 RULNDFMSFMZXTL-CXAGYDPISA-N 290.407 3.196 0 50 CGAA C/C(=C/c1cnc(C(C)(C)C)nc1)c1ncccn1 864086806 OQQLBQBGPOQBFY-FLIBITNWSA-N 254.337 3.125 0 50 CGAA CC1(C)C[C@@H](O)CCN(C/C=C/c2ccc(F)cc2)C1 295251827 QHQQQRAFCNEMJH-CWDCEQMOSA-N 277.383 3.322 0 50 CGAA CN1C[C@@H]2CCC[C@H]1CN(Cc1ccc3ncccc3c1)C2 670452029 OJNLNQLONAUOGW-WMZOPIPTSA-N 295.430 3.151 0 50 CGAA O=C(Nc1ccc(Cl)c(Cl)c1)n1ccnc1 71772430 SAJJZVWCHJNHFR-UHFFFAOYSA-N 256.092 3.270 0 50 CGAA FC1(F)[C@@H](CNc2ccc(-c3cc[nH]n3)cn2)C12CCC2 1875320576 FZNISYMZPFNRHX-LBPRGKRZSA-N 290.317 3.319 0 50 CGAA Cc1cc(C(=O)Nc2ccc3oc(C)cc3c2)on1 952862111 MEHWDTNTHPAGJW-UHFFFAOYSA-N 256.261 3.290 0 50 CGAA COc1ccccc1C1(CNC(=O)c2occc2C)CCC1 185917998 RZLSWTRGCDJJGA-UHFFFAOYSA-N 299.370 3.448 0 50 CGAA CC(C)[C@H](c1ccccc1)N1C(=O)CN(C(C)C)C1=O 170613718 BLHJKCMYEIQGRM-OAHLLOKOSA-N 274.364 3.056 0 50 CGAA CC(C)(C)c1nc(N2CC[C@@]3(C2)OCc2ccccc23)no1 302245429 KOLNQCGXMQDKNT-KRWDZBQOSA-N 299.374 3.003 0 50 CGAA Fc1ccc(OCC2CC2)c(NCc2cncnc2)c1 191741353 BHQKUVWWGZMURY-UHFFFAOYSA-N 273.311 3.017 0 50 CGAA COc1cc(CN(C)C(=O)N2CCCC2)ccc1SC 746706371 QCVOMRLHIUIFFL-UHFFFAOYSA-N 294.420 3.065 0 50 CGAA CCN(C)C1(CNc2nc(C)cnc2C)CCCCC1 1506396492 IZZGBGIEVGDBAB-UHFFFAOYSA-N 276.428 3.160 0 50 CGAA CCc1nn(C)c(NC(=O)c2cc3ccccc3o2)c1C 1529105243 ZRRHTGHBQLVBJB-UHFFFAOYSA-N 283.331 3.289 0 50 CGAA CC(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2)c1 238516 KEOJJMFWAJAICY-ZHACJKMWSA-N 280.327 3.297 0 50 CGAA CCc1nnc(CN2CCC(C)(CC(C)C)CC2)o1 344006578 GRGPIOYEORCYHP-UHFFFAOYSA-N 265.401 3.280 0 50 CGAA Clc1cccc(CNC[C@H]2CCCO2)c1Cl 5019367 OWBZUMFNTRZPAU-SNVBAGLBSA-N 260.164 3.262 0 50 CGAA COC(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1 5879579 JSTVZPPSDAOPOW-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA CSCCNC(=O)c1ccc2oc(C(C)C)nc2c1 11878978 FWMXVVAGBYGJON-UHFFFAOYSA-N 278.377 3.044 0 50 CGAA CCN(CC)C(=O)c1cccc(NC(=O)C(C)(C)C)c1 12138641 USUXFVGHKRCHQH-UHFFFAOYSA-N 276.380 3.153 0 50 CGAA Cc1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1C 18044324 VHTZGQYSSMFDLE-GASCZTMLSA-N 275.392 3.472 0 50 CGAA O=C(Nc1nc2c(s1)CCCC2)c1cccs1 298917 JNFWHHDYBSBYJJ-UHFFFAOYSA-N 264.375 3.336 0 50 CGAA O=C(O)C[C@@H](C(=O)c1ccccc1)c1ccccc1 395775 UPIUBJLNVKULID-CQSZACIVSA-N 254.285 3.128 0 50 CGAA CC(C)[C@H](O)[C@H](N[C@@H]1COC2(CCC2)C1)c1ccccc1 658288533 VLYYESWPIWCQRQ-BBWFWOEESA-N 289.419 3.046 0 50 CGAA Cc1c(CNC(=O)c2cncs2)oc2ccccc12 359491159 GTEYJTHPNCSVEQ-UHFFFAOYSA-N 272.329 3.128 0 50 CGAA Cc1cccc(C(=O)O)c1NC(=O)c1ncoc1C(C)C 905267761 BRWNFCXUIACEJB-UHFFFAOYSA-N 288.303 3.057 0 50 CGAA CC(C)(O)c1ccc(-c2c[nH]c3nccc-3c2)cc1 1242627187 FYOWBMZIRPZCPK-UHFFFAOYSA-N 252.317 3.409 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1cc2c(s1)CCCCCC2 12941417 SFWCJFCFGXOKHJ-ZDUSSCGKSA-N 293.432 3.316 0 50 CGAA O=C(O)[C@H]1CC12CCN(Cc1ccc(F)c(Cl)c1)CC2 405360129 CEGCIUBBFKSUIR-LLVKDONJSA-N 297.757 3.166 0 50 CGAA Cc1ccc(N2NC3(CCCCC3)NC2=S)cc1C 89844 BWHBUAVDVLTRFH-UHFFFAOYSA-N 275.421 3.163 0 50 CGAA OCc1cc(C(F)(F)F)cc(Br)c1F 575690099 WMVAVELEYDTMRF-UHFFFAOYSA-N 273.023 3.099 0 50 CGAA c1ccc(-n2ncc(-c3cncc4ccccc34)n2)cc1 2325855174 KXNKNVRQEIYIGR-UHFFFAOYSA-N 272.311 3.483 0 50 CGAA Cc1ccc(C)c(NC(=O)C[C@@H](C)[C@@H]2CCCO2)c1 35485 BWFIYWQDWXHQQB-HIFRSBDPSA-N 261.365 3.447 0 50 CGAA CCc1c([C@H](C)O)oc2ccc3c(C)cc(=O)oc3c12 303881 DOWHMLVFWNWAJJ-VIFPVBQESA-N 272.300 3.463 0 50 CGAA biogenic Cc1conc1NC(=O)Cc1ccc(Cl)cc1Cl 389077 XDOMHXHSXABZFY-UHFFFAOYSA-N 285.130 3.471 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 476474 LNXOLIRHXMVUSL-ZIAGYGMSSA-N 287.359 3.416 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)NCc1ccccc1 1064534 VMTJFWSSPMTLPY-AWEZNQCLSA-N 269.344 3.079 0 50 CGAA CCCCO[C@H](NC(=O)OCC)C(Cl)(Cl)Cl 2141160 LVXSCNURVPPOQK-ZETCQYMHSA-N 292.590 3.246 0 50 CGAA COc1ccccc1CC(=O)NC12CC3CC(CC(C3)C1)C2 4694351 GPQHMPRFFMZCEK-UHFFFAOYSA-N 299.414 3.323 0 50 CGAA CC(=O)Nc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1C 6702437 IIPDBLQZGRKJEV-CYBMUJFWSA-N 296.370 3.444 0 50 CGAA COC(=O)[C@H]1C[C@@]2(C)CC[C@@]1(OCC(C)C)C[C@@H]2C 101053265 OTGRMRUAZPRCJS-SJXGUFTOSA-N 268.397 3.417 0 50 CGAA COCCOc1cccc(NC(=O)c2ccc(F)cc2)c1 10154968 YCRICCYWWZIXRS-UHFFFAOYSA-N 289.306 3.103 0 50 CGAA CCCN(C(=O)/C=C/c1ccccc1)[C@@H]1CCCC[C@H]1O 67856164 PUGMEWZSEKJYCF-JGJWRRPTSA-N 287.403 3.242 0 50 CGAA Cc1ncccc1CN[C@H](C)c1ccc2c(c1)CCC(=O)N2 348803236 WGWUUZMITMARJH-GFCCVEGCSA-N 295.386 3.126 0 50 CGAA Fc1cccc(-c2n[nH]c3c2CN(CC2CCC2)CC3)c1 67871629 BIDDRIMTXYUKCC-UHFFFAOYSA-N 285.366 3.374 0 50 CGAA CCCc1[nH]nc2c1[C@@H](COCc1ccccc1)CC(=O)N2 67678586 RGEYWELBIOEDRA-CYBMUJFWSA-N 299.374 3.005 0 50 CGAA CCS[C@@H]1CCCC[C@H]1NC(=O)CC[C@H]1CCCO1 252517988 WOBFDSAIMMODOB-MGPQQGTHSA-N 285.453 3.126 0 50 CGAA NC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccccc1 34797508 BIKIMXKMVLLSSR-GFCCVEGCSA-N 287.413 3.143 0 50 CGAA CCc1ccc([C@@H]2CCCN2Cc2c(C)nnn2CC)o1 449033647 FNECPMYCOULNEA-AWEZNQCLSA-N 288.395 3.099 0 50 CGAA Cc1nccn1CC[C@H]1CCCCN1Cc1ccncc1 77453088 GUSHDGIGDWDXQM-QGZVFWFLSA-N 284.407 3.031 0 50 CGAA C[C@]1(CO)CCCN(Cc2[nH]c3ccccc3c2Cl)C1 216142958 UADSUPDYJALINU-INIZCTEOSA-N 292.810 3.416 0 50 CGAA Cc1c(N[C@H](C)c2ccsc2)cnn1[C@H]1CCOC1 453323578 AYBIRCACUOARIL-MFKMUULPSA-N 277.393 3.388 0 50 CGAA CN1CCCN(C(=O)Nc2cccc3ccsc23)CC1 336594445 ZIFOYVUBPDQFAM-UHFFFAOYSA-N 289.404 3.071 0 50 CGAA c1ccc2c(c1)CN(CCCn1ccnc1)CC21CCC1 375632163 SMQYBCHHCUEEEO-UHFFFAOYSA-N 281.403 3.211 0 50 CGAA CCc1cc(NCCCC[C@H]2CCCO2)n2nccc2n1 72162608 XXENIXGOMPPEQQ-AWEZNQCLSA-N 288.395 3.053 0 50 CGAA Cc1ccc(C(C)(C)NC(=O)c2[nH]ccc2C2CC2)cn1 457708355 KWYJXOOPNZSNQG-UHFFFAOYSA-N 283.375 3.261 0 50 CGAA COc1cccc(CNC(=O)Cc2cc(C)ccc2C)c1 72437145 BSVDIVMMMJTICN-UHFFFAOYSA-N 283.371 3.171 0 50 CGAA COCC1(c2noc(CCc3ccco3)n2)CCCCC1 290188384 UIBJWVPPBYKGJW-UHFFFAOYSA-N 290.363 3.296 0 50 CGAA CCCc1cc(-c2cccc(OC)c2OC)nc(C)n1 426674369 UPIQYLRRSZYEGT-UHFFFAOYSA-N 272.348 3.422 0 50 CGAA Cc1c(Br)ccc(N)c1Br 40571414 RYXAUHLGBCXUME-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)Nc1cc(C(C)C)ncn1 95363071 XIZOIHJTWCFRRV-SECBINFHSA-N 259.357 3.113 0 50 CGAA C[C@@H](NC(=O)CCc1cn2ccccc2n1)C1=CCCCC1 97797682 CBWPHHMTWAXLJL-CQSZACIVSA-N 297.402 3.272 0 50 CGAA CC(C)c1nc(NC[C@H]2CCOc3ccccc3C2)no1 96180746 SMCFOZWLAAUFHN-LBPRGKRZSA-N 287.363 3.246 0 50 CGAA CN(C)CC[C@H](Nc1cc(C2CC2)ncn1)c1ccccc1 95359655 CAVGZTFFBLOYKW-INIZCTEOSA-N 296.418 3.459 0 50 CGAA CO[C@H]1CCCC[C@@H]1NC(=O)c1sccc1Cl 241923244 UEFNQWKYCHAZMY-UWVGGRQHSA-N 273.785 3.089 0 50 CGAA Cc1ccc(C)n1CCCCCC(=O)Nc1cc[nH]n1 263588551 VQPDASMMUBIXLD-UHFFFAOYSA-N 274.368 3.027 0 50 CGAA CC(C)(C)OC(=O)n1c(O)cc2cc(F)ccc21 261494234 SINUGUJHRDJMPF-UHFFFAOYSA-N 251.257 3.269 0 50 CGAA O=C(CCCCc1ccccc1)NCCC1(O)CCCC1 584893644 SMUCGJJJHVNQNG-UHFFFAOYSA-N 289.419 3.211 0 50 CGAA Cc1nccn1CCCN(C)Cc1cccc2cnccc12 685462124 DVNKUWHLVOZIJN-UHFFFAOYSA-N 294.402 3.262 0 50 CGAA CC(C)c1nccn1CCCNC[C@H]1CCOC(C)(C)C1 952869262 GSFLUDQKRRVSGD-HNNXBMFYSA-N 293.455 3.191 0 50 CGAA CC(C)C[C@@H](C(=O)Nc1cccnc1)n1cccc1 888104980 SVICCBKZHPOODJ-AWEZNQCLSA-N 257.337 3.109 0 50 CGAA CCOP(=O)(Cc1noc2c1CCCC2)OCC 1776004575 UUALVKWVHVJYEJ-UHFFFAOYSA-N 273.269 3.320 0 50 CGAA Clc1ccc(CN2CC[C@@H](c3ncccn3)C2)cc1 1473832948 HNAPMDGDZAGLHR-CYBMUJFWSA-N 273.767 3.120 0 50 CGAA CCN1CC(=O)N([C@H](c2ccccc2)C(C)(C)C)C1=O 170592484 BGBSUTODRTUNRK-CQSZACIVSA-N 274.364 3.058 0 50 CGAA CCN(C(=O)c1oc2ccccc2c1C)[C@H](C)CN(C)C 170608622 XWABFUYCWROBHA-GFCCVEGCSA-N 288.391 3.153 0 50 CGAA CCN(Cc1ncccc1C(=O)OC)c1cccc(F)c1 225517407 JVWZCUBTCNMTBL-UHFFFAOYSA-N 288.322 3.034 0 50 CGAA Cc1ccc(C)c(OC2CCN(Cc3nccn3C)CC2)c1 195515190 JOPWATVTSGDXGA-UHFFFAOYSA-N 299.418 3.080 0 50 CGAA CN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1 5719554 YCYVEJKHHUUACO-DZGCQCFKSA-N 267.800 3.279 0 50 CGAA CC(C)(C)OC[C@H](O)CN1C(C)(C)CCCC1(C)C 12384480 CPNRZJGFJXKCSZ-CYBMUJFWSA-N 271.445 3.206 0 50 CGAA Cc1cccnc1NC(=O)c1cc(Br)cs1 13326189 RXUHIYODYILZJL-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA CCCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 16605718 VRKWEISYOIFJQK-UHFFFAOYSA-N 294.826 3.174 0 50 CGAA C[C@H]1Cc2ccccc2N1c1ncc2c(n1)C[C@@H](C)CC2=O 19957357 HHSLUIKBLCFCGD-NEPJUHHUSA-N 293.370 3.324 0 50 CGAA CCCOc1ccc(/C=C/C(=O)NCc2ccco2)cc1 1777976 HCXOMYOKBIJWCH-JXMROGBWSA-N 285.343 3.398 0 50 CGAA O=C(CCC1CC1)N1CCC[C@H](Nc2ccccc2)C1 164113543 GAJNSTOYJBBBNI-INIZCTEOSA-N 272.392 3.280 0 50 CGAA Cc1cccc(C)c1CN(C)C(=O)Nc1ccnnc1C 930815385 CJXJYYHMSKMNEH-UHFFFAOYSA-N 284.363 3.066 0 50 CGAA c1ccc(C2CCC(NCc3ccon3)CC2)cc1 148704235 RFVONCXBOUVQSG-UHFFFAOYSA-N 256.349 3.491 0 50 CGAA CC(=O)OCc1nc2cc(C(F)(F)F)ccc2s1 2325701136 MEUNVQWKSURUBG-UHFFFAOYSA-N 275.251 3.378 0 50 CGAA c1ccc2c(c1)CCCN(C[C@H]1COc3ccccc3O1)C2 592895160 HOFITZZWILJEAZ-KRWDZBQOSA-N 295.382 3.275 0 50 CGAA O=C(OC[C@H]1CCC[C@@H](F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2 2325781207 XKWGVCGJMKLZPZ-MEBFFEOJSA-N 270.344 3.016 0 50 CGAA N[C@@H](Cc1cn(CC2CCC=CCC2)nn1)c1ccccc1 899742761 GXSMNVADOAYSBM-SFHVURJKSA-N 296.418 3.267 0 50 CGAA COc1ccccc1[C@@H](CC(=O)O)[C@@H]1CCOC(C)(C)C1 209064 WVCWTUCRSUOTIK-OCCSQVGLSA-N 292.375 3.459 0 50 CGAA biogenic CC(C)c1ccc(C(=O)NCc2ccccn2)cc1 474886 FWGAWOZANUEVNW-UHFFFAOYSA-N 254.333 3.135 0 50 CGAA COc1cccc(NCCC(=O)c2ccccc2)c1 1199087 DMYDNVOVZLQPOU-UHFFFAOYSA-N 255.317 3.380 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1cccs1 3358149 FTVVGKIOKQTAOO-SNVBAGLBSA-N 261.346 3.248 0 50 CGAA Cc1cc(OCC(=O)NCC(C)C)cc(C)c1Cl 4614832 XFCYBUCCBIZEAV-UHFFFAOYSA-N 269.772 3.108 0 50 CGAA Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 4704973 IQJUNYPDQRHBRC-UHFFFAOYSA-N 274.408 3.034 0 50 CGAA CCC[C@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1 4839874 DMNVISANUFQZCP-JTQLQIEISA-N 281.352 3.087 0 50 CGAA Cc1nc(N[C@@H](C(=O)O)C(C)C)c2oc3ccccc3c2n1 6320405 MYDPYDDQCXSHAD-GFCCVEGCSA-N 299.330 3.206 0 50 CGAA COc1cccc([C@@H](C)NC(=O)Cc2cccs2)c1 6699531 BWOCXLAXFBKTPK-LLVKDONJSA-N 275.373 3.177 0 50 CGAA COC(=O)C1=C[C@H]2C3=C([C@H]4CC[C@H]3C4)[C@H]1C2=C(C)C 101052974 OXNRYQGMRCULFI-ZSYFIWHWSA-N 256.345 3.408 0 50 CGAA CN(CCc1cccs1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 248138514 SNUSJZDXGBPEMR-BFHYXJOUSA-N 265.422 3.036 0 50 CGAA COC1(OC)[C@@]2(Cl)CC[C@@]1(Cl)C(Cl)=C2Cl 100969259 HFLBDHJDGDFHGU-HTQZYQBOSA-N 291.989 3.427 0 50 CGAA CCc1cc(C(=O)Nc2cc(Cl)ccc2OC)no1 20191963 ITXKISRSLRMZNX-UHFFFAOYSA-N 280.711 3.151 0 50 CGAA Cc1ccc(OC2CCN(C(=O)c3cccn3C)CC2)cc1 77426908 SXHKKDIHYCYPME-UHFFFAOYSA-N 298.386 3.017 0 50 CGAA O=C(Nc1cccc(Cl)c1)c1ccnn1C(F)F 4760977 UIEVMPOLTFDFLC-UHFFFAOYSA-N 271.654 3.184 0 50 CGAA CC[C@@H](NC(=O)c1nc2ccccc2[nH]1)c1ncccc1C 216328098 HPGVCWJYQSXZHT-GFCCVEGCSA-N 294.358 3.147 0 50 CGAA Cc1cc(N2CCO[C@@H](C(F)(F)F)C2)nc2ccccc12 71745928 VLBZRPFKWZGXSI-CYBMUJFWSA-N 296.292 3.311 0 50 CGAA CC(C)(CNC(=O)N1CCCC12CCC2)c1ccccn1 334717804 ZRVBSWSZTFPLNN-UHFFFAOYSA-N 287.407 3.087 0 50 CGAA COCCC[C@@H]1CCCCN1Cc1cccc(O)c1 77375044 PHDMUQLAFSVDQQ-HNNXBMFYSA-N 263.381 3.173 0 50 CGAA C[C@@H](Nc1ccc2cc[nH]c2n1)c1cn2ccsc2n1 72419351 DCLFDKJLCNPFST-SECBINFHSA-N 283.360 3.445 0 50 CGAA O[C@H](CNC1CC(c2cccc(F)c2)C1)Cc1ccccc1 287247261 ZFOWCRNPCQPAHF-KVZIAJEVSA-N 299.389 3.265 0 50 CGAA c1ccc2c(N[C@@H]3COCC[C@@H]3OCC3CC3)nccc2c1 223360425 CPDMGLYBWXGMSL-SJORKVTESA-N 298.386 3.231 0 50 CGAA CS[C@H](C)C(=O)N(C)Cc1cccc(C(F)(F)F)c1 46715691 PGUBGEOAJWTXCL-SECBINFHSA-N 291.338 3.415 0 50 CGAA Cc1ccccc1-n1nc([C@H]2CCOC2)nc1-c1cc[nH]c1 97117027 XNNIIOWSJUULSI-AWEZNQCLSA-N 294.358 3.075 0 50 CGAA CC[C@H](NCc1nc(C(C)C)no1)c1c(C)noc1C 182389208 QJCWRFAPWYBLCD-NSHDSACASA-N 278.356 3.039 0 50 CGAA CCCCc1noc(CN[C@H](CC)c2c(C)noc2C)n1 182430904 JRBXBYHLVYCYTC-GFCCVEGCSA-N 292.383 3.258 0 50 CGAA O=C(CC1CCC(F)(F)CC1)Nc1cccnc1 623365311 QCLVUMFAXFJDPS-UHFFFAOYSA-N 254.280 3.236 0 50 CGAA COCCc1cccc(-c2cccc([C@@H]3COCCN3)c2)c1 629701085 QRKOGKRIMXGADC-IBGZPJMESA-N 297.398 3.203 0 50 CGAA CC(=O)NCc1ccc(N[C@H](C)c2ccncc2C)cc1 1875285680 WEXJTDOCHKJXKN-CYBMUJFWSA-N 283.375 3.199 0 50 CGAA c1ccc2c(-c3noc([C@@H]4[C@H]5CCOC[C@@H]54)n3)nccc2c1 1875307397 DSCHYKHEAWHDEG-MELADBBJSA-N 293.326 3.035 0 50 CGAA CCn1nc(C)c(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)c1C 885602994 BJTWRHUQFNPNLJ-SNVBAGLBSA-N 299.374 3.096 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H]2CCOC23CCCCC3)no1 888307520 GKKQLHHWKPNGEL-CQSZACIVSA-N 292.379 3.020 0 50 CGAA Cc1ccnc(Sc2nnc3sc4ccccc4n23)n1 169990409 VCWZIICWHCNOJC-UHFFFAOYSA-N 299.384 3.194 0 50 CGAA CC(C)CCO[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2ccco2)C1 170655740 JTRNWGZWWLXNSO-QLFBSQMISA-N 291.391 3.047 0 50 CGAA O=C(Nc1ccccc1NC1CCC1)c1cncs1 652788165 OQECVLYKUCLFOU-UHFFFAOYSA-N 273.361 3.360 0 50 CGAA Cc1noc(C(C)C)c1-c1nc(-c2ccncc2)no1 585133202 APPIXFHZWYHTJB-UHFFFAOYSA-N 270.292 3.218 0 50 CGAA COc1cc(/C=C/c2nc(=O)c3ccccc3o2)ccc1O 4027367 MYVZAUKRMIOSLJ-VQHVLOKHSA-N 295.294 3.073 0 50 CGAA biogenic Cc1cc(C(=O)Nc2ccc(Cl)cn2)c(C)o1 13746877 RQWBYLDPMXJEGK-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA CCn1c(=N)n(CCOc2ccccc2C)c2ccccc21 19815299 KROXVURCOAOYQU-UHFFFAOYSA-N 295.386 3.330 0 50 CGAA FC(F)(F)c1ccc(-c2nc(Cn3ccnn3)co2)cc1 128068570 LXABKGNDKLDQLS-UHFFFAOYSA-N 294.236 3.000 0 50 CGAA Cc1nccc(NC(=O)NCCC2CCC(F)(F)CC2)n1 930836436 GLUAWYRUKQSURJ-UHFFFAOYSA-N 298.337 3.122 0 50 CGAA C[C@@H]1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 220308 WNNUQIOCQMNFFA-NVXWUHKLSA-N 258.409 3.387 0 50 CGAA FC(F)(F)c1ccc(-n2cnc3ccccc32)nc1 4810015 RIVIWYVNZOGEPL-UHFFFAOYSA-N 263.222 3.439 0 50 CGAA CC[C@@H]1CC[C@H](C)N(C(=O)c2[nH]nc3ccccc23)C1 312236781 IYEWJCSXSLDWQG-NWDGAFQWSA-N 271.364 3.214 0 50 CGAA Cc1cc(C)c(CSc2nc(C)cc(=O)[nH]2)c(C)c1 129095 YAGDBCRTYPMDMJ-UHFFFAOYSA-N 274.389 3.296 0 50 CGAA CN[C@H]1CCN(Cc2cccc(-c3ccccc3F)c2)C1 2325738952 DTPANELDMFNNRU-INIZCTEOSA-N 284.378 3.286 0 50 CGAA Oc1nccn1-c1ccc(-c2cccc3[nH]ncc23)cc1 2325861149 HEXSMAFNVJWWLD-UHFFFAOYSA-N 276.299 3.121 0 50 CGAA O[C@H]1C[C@@H](c2ccc(-c3cccc4[nH]ncc34)cc2)C1 2325861688 XQRQQQSZTISFQM-OKILXGFUSA-N 264.328 3.468 0 50 CGAA O=S(=O)(Nc1ccc(Cl)cc1)c1cccs1 241755 GUDIUBCKVMAUCB-UHFFFAOYSA-N 273.766 3.202 0 50 CGAA COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(C)cc1 324864 JVUGYLXWWRSOPP-INIZCTEOSA-N 299.326 3.293 0 50 CGAA COc1ccc(OC)c(NC(=O)C2CCCCC2)c1 342674 BVAITUYABNDCPN-UHFFFAOYSA-N 263.337 3.223 0 50 CGAA C[C@@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 362656 HTGAZFXIYMIVHR-ZIAGYGMSSA-N 269.344 3.331 0 50 CGAA CC(C)N(c1ccccc1)S(=O)(=O)c1ccccc1 390169 YYPPFSOPSPZOMG-UHFFFAOYSA-N 275.373 3.290 0 50 CGAA COc1ccc(C(=O)Nc2cccc3ncccc23)cc1 556512 QYZGGNVEIWCQLY-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA COc1ccc(Cc2noc(-c3ccccc3)n2)cc1OC 1213195 VUXBGKKVTZOCSW-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA Cc1ccc([P@]2(=O)COc3ccccc3O2)cc1 1225916 MDVSNHLHPIMHNF-SFHVURJKSA-N 260.229 3.327 0 50 CGAA BrC1(Br)[C@H]2CCCC[C@H]21 1683052 IFLNHZYJRFDRRU-OLQVQODUSA-N 253.965 3.293 0 50 CGAA COc1cccc(OC)c1OCCOc1ccccc1F 2987025 LYGXBFGBOPNWMK-UHFFFAOYSA-N 292.306 3.301 0 50 CGAA Cc1cnc(CN2CC[C@@H](c3ccccc3)CCC2=O)cn1 2356147628 GIJHRHHHRMQJFH-INIZCTEOSA-N 295.386 3.081 0 50 CGAA Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2 4008780 SMBNLMLYUWLSHO-UHFFFAOYSA-N 254.333 3.336 0 50 CGAA CCOc1ccc2c3c(c(=O)oc2c1OCC)CCC3 4110888 CVURHXLRSSLYEP-UHFFFAOYSA-N 274.316 3.079 0 50 CGAA O=C(Nc1ccccc1)C1=NO[C@H](c2ccccc2)C1 4543017 BDKIBPNHXICGBI-HNNXBMFYSA-N 266.300 3.143 0 50 CGAA Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)no1 4646645 AQPYCSDFAKIANO-UHFFFAOYSA-N 260.337 3.138 0 50 CGAA COc1cc(C)nc(NC(=O)Nc2ccc(Cl)cc2)n1 6702699 DEOPBSLYOBWTGP-UHFFFAOYSA-N 292.726 3.091 0 50 CGAA Nc1c(C(=O)Nc2ccc(F)cc2)sc2ncccc12 9295558 WJJKHGPMKQVCRF-UHFFFAOYSA-N 287.319 3.270 0 50 CGAA COc1ccc(CCC(=O)Nc2noc3ccccc23)cc1 9667586 XHIOMYNRZVFVKP-UHFFFAOYSA-N 296.326 3.408 0 50 CGAA O=C(O)c1ccc(Br)c(OCC(F)(F)F)c1 117568160 RMYYCPPLIIKPBI-UHFFFAOYSA-N 299.042 3.088 0 50 CGAA Fc1cc(Br)cc(F)c1OC(F)F 66309408 ZZIBINAQRAEVEO-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA in-vitro Cc1ccoc1C(=O)N(C)Cc1ccc(-n2cccn2)cc1 67696184 VDJDJJIVTLQHLG-UHFFFAOYSA-N 295.342 3.046 0 50 CGAA O[C@H](CCNc1nc2ccccc2s1)C(F)(F)F 6943014 CVMFSFQHDCAFLX-SECBINFHSA-N 276.283 3.022 0 50 CGAA c1ncc(OC2CCCCC2)nc1NCC[C@@H]1CCOC1 329476472 UCFVRGKQBHVVIV-CYBMUJFWSA-N 291.395 3.027 0 50 CGAA Cc1nnc(-c2c(-c3ccccc3)ccnc2C)o1 72447042 SXHGPZUSZLTCAP-UHFFFAOYSA-N 251.289 3.415 0 50 CGAA COCCn1ccc2ccc(Br)cc21 122051713 OLHORQQSBCVCLR-UHFFFAOYSA-N 254.127 3.050 0 50 CGAA c1ccc(-c2nnc(-c3noc([C@H]4CCCCO4)n3)o2)cc1 333769262 XLFDALNALXVQTN-LLVKDONJSA-N 298.302 3.028 0 50 CGAA O=C(O)CC[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1 71771993 IOYIDGISJXZUHN-OAHLLOKOSA-N 284.311 3.387 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 225273081 RXWAGMIDSQCZLQ-QPSCCSFWSA-N 273.376 3.067 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(CCc2ccccn2)C1 91381667 YYGBYVPRTTYMTD-GOSISDBHSA-N 288.435 3.055 0 50 CGAA C[C@@H](O)c1nc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1 96150846 IAJBYCXZHFKGEQ-SECBINFHSA-N 282.299 3.012 0 50 CGAA Fc1cc(F)c(Br)c(OC(F)F)c1 263624863 UUIBXUZOXZMLDW-UHFFFAOYSA-N 258.996 3.329 0 50 CGAA CCOC(=O)c1cc2c(F)cccc2nc1Cl 149343459 AQDSJAXDYWKFRB-UHFFFAOYSA-N 253.660 3.204 0 50 CGAA Cc1cccc(CSCCCNC(=O)NC2CCC2)c1 584891198 ULPKGHTWHAVEDE-UHFFFAOYSA-N 292.448 3.470 0 50 CGAA Cc1ccc(Sc2ccc(/C=C\C(N)=O)o2)cc1 675030643 BQQLXOLSNSSDFJ-YWEYNIOJSA-N 259.330 3.238 0 50 CGAA Cc1cc(F)ccc1Cc1noc(CN(C)C2CCC2)n1 952876759 WDJQUMVBQLVHRR-UHFFFAOYSA-N 289.354 3.092 0 50 CGAA Cc1oc2ccccc2c1CN[C@H](C)c1cnc[nH]1 1875285381 LTSZBBUWAZYICW-SNVBAGLBSA-N 255.321 3.315 0 50 CGAA Fc1ccccc1-c1ccnc(N2C[C@H]3CC[C@H]2C3)n1 1875286168 IMOOVULREUJPEE-RYUDHWBXSA-N 269.323 3.271 0 50 CGAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccon2)cc1 1776005686 HSNWOLIXYBQFRX-AWEZNQCLSA-N 271.320 3.352 0 50 CGAA C[C@@H]1SCCN(CC(=O)NC2CCCCCCC2)[C@H]1C 170631131 ISZOAGHFSSVPEE-KBPBESRZSA-N 298.496 3.041 0 50 CGAA CCOC(=O)[C@@H](C)[C@H](C)NCc1cccn1CCC(C)C 170601617 LDHXRXKGOUSNLR-GJZGRUSLSA-N 294.439 3.212 0 50 CGAA CC(C)COCCCNc1cncc(Br)c1 225558386 FVBSCDIFUFTHAP-UHFFFAOYSA-N 287.201 3.319 0 50 CGAA CCOC(=O)CCCCSCC(=O)c1ccccc1 598912236 UQJKPXBULDWKFY-UHFFFAOYSA-N 280.389 3.336 0 50 CGAA Cc1cc(CNc2ccccc2C(=O)N(C)C(C)C)on1 656123759 IPPPHXMTNIEYOC-UHFFFAOYSA-N 287.363 3.076 0 50 CGAA CC(C)(O)[C@@H]1CCN(CCCCc2ccccc2)C1 721872395 HJXWNLGCGDVNGA-MRXNPFEDSA-N 261.409 3.102 0 50 CGAA COc1ccc([C@@H](C)[C@@H](C)NC(=O)Cc2ccoc2)cc1 584908726 OBQMXHQEZZDCSO-QWHCGFSZSA-N 287.359 3.139 0 50 CGAA Cc1cnc([C@@H](C)Nc2ncc(Br)cn2)s1 125195412 JKIHRGXOWAMBAX-SSDOTTSWSA-N 299.197 3.177 0 50 CGAA c1cc(-n2cc(N[C@@H]3CCOCC34CCCC4)cn2)ccn1 1615589409 XQHWVXFPCRBBTP-MRXNPFEDSA-N 298.390 3.029 0 50 CGAA CC(C)Oc1cnccc1C(=O)N1CC(C)(C)[C@@H]1C1CC1 1615582558 FSYFUIGFGHYGLP-HNNXBMFYSA-N 288.391 3.129 0 50 CGAA Oc1ccc(-c2cncc3nccn23)cc1OC(F)(F)F 1772814444 ZNZNKQRYXDHKDS-UHFFFAOYSA-N 295.220 3.001 0 50 CGAA CCCCN1C(=O)CC[C@@H]1CCNCc1cccc(C)c1 11838935 QVUQBYSPWCMOQG-QGZVFWFLSA-N 288.435 3.266 0 50 CGAA Cc1csc(NC(=O)c2cn3cc(Cl)ccc3n2)n1 12323744 ZHQPYJPOVLZGDL-UHFFFAOYSA-N 292.751 3.005 0 50 CGAA COc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1 15106826 FKBVNJUSEHGABZ-MRXNPFEDSA-N 267.328 3.431 0 50 CGAA c1ccc(CCCN2CCN(Cc3ccco3)CC2)cc1 19842522 NRHGWLVPWBATRL-UHFFFAOYSA-N 284.403 3.030 0 50 CGAA CCCC[C@@H](C)C(=O)Nc1c[nH]nc1-c1nccs1 337564208 PCNBWYRTHPVPGW-SECBINFHSA-N 278.381 3.298 0 50 CGAA O=C(CCCCCc1ccccc1)N[C@H]1CC[C@H](O)CC1 1857794777 SUKXKLNDBLNTSW-QAQDUYKDSA-N 289.419 3.209 0 50 CGAA S=C(Nc1ccccc1)N1CCc2ccccc2C1 267979 FAPOHPPTCHNTGU-UHFFFAOYSA-N 268.385 3.442 0 50 CGAA c1csc([C@H]2CCCCN2CCCc2cn[nH]c2)n1 20998798 NBQDPWPLQDAYJY-CYBMUJFWSA-N 276.409 3.026 0 50 CGAA CCCC[C@@]1(C)NC(=S)N(c2ccc(Cl)cc2)N1 2310855 UYYVTKPFROATSQ-ZDUSSCGKSA-N 283.828 3.446 0 50 CGAA c1ccc([C@H]2CCc3nnc(C4CC4)n3CC2)cc1 2100545498 SILGMKYJNDZZCR-ZDUSSCGKSA-N 253.349 3.276 0 50 CGAA O=C(O)c1ccc(NC(=O)[C@H]2C[C@H]2Cc2ccccc2)cc1 833318547 JPZIDWBLNJESJC-ZBFHGGJFSA-N 295.338 3.202 0 50 CGAA CC[C@@H](C)NC(=N)NCCc1csc2ccccc12 848994895 MEQZOCVZZWSEML-LLVKDONJSA-N 275.421 3.356 0 50 CGAA CCC1(CNC(=O)[C@@H]2Cc3c(F)cc(C)cc3N2)CCC1 2325863287 CRLGTIRLFUDCMA-HNNXBMFYSA-N 290.382 3.167 0 50 CGAA CC(C)(C)OC(=O)NCCc1c[nH]c2ccccc12 63026 UJUWQLXEMKUVGE-UHFFFAOYSA-N 260.337 3.235 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 77869 SWWNOFCZFSEIDE-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1 200923 HBXCANPHKBFHMH-LLVKDONJSA-N 265.316 3.054 0 50 CGAA C[C@H](NC(=O)C1CCC1)c1ccc(Br)cc1 306544 ZKVJJEODNIPOPE-VIFPVBQESA-N 282.181 3.426 0 50 CGAA O=C1C[C@@](O)(C(F)(F)F)Oc2ccc3ccccc3c21 352505 FJLGHQIGIXVHEH-ZDUSSCGKSA-N 282.217 3.056 0 50 CGAA Cc1c(Cl)cccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 402081 AUBWIOBFBFHVQX-QWRGUYRKSA-N 293.750 3.254 0 50 CGAA O=C(CCN1CCCCC1)Nc1cccc(Cl)c1 453371 MYSPDBXFHBKHMI-UHFFFAOYSA-N 266.772 3.155 0 50 CGAA CCOC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C 1617124 NNIXZEGJEDREFU-UHFFFAOYSA-N 277.364 3.435 0 50 CGAA O=C1O[C@@H](c2ccccc2)C[C@@H]1Nc1ccccc1 1843000 IYCPYPQDJPLEQF-LSDHHAIUSA-N 253.301 3.155 0 50 CGAA CCOC(=O)c1cc(CC)n2ncc3ccccc3c12 2544840 IPFOHQBBHXZQJP-UHFFFAOYSA-N 268.316 3.227 0 50 CGAA COc1ccc(CNCCc2cccc(OC)c2)cc1 2738998 RBGHYJQPAIBUCP-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA COc1ccc(OCCCN2CCC[C@H](C)C2)cc1 3003194 CTJUFJUWNLQQGI-AWEZNQCLSA-N 263.381 3.196 0 50 CGAA CCCCOCCCNC(=O)CCCOc1ccccc1 4819559 ARPUOZDFTAHVMY-UHFFFAOYSA-N 293.407 3.169 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c(C)c1 4838766 KDOCVAUWOURVDB-SUMWQHHRSA-N 297.354 3.470 0 50 CGAA Cc1cccc(CNC(=O)COc2ccc(Cl)cc2)c1 10447417 HCDPDEISRRFRNY-UHFFFAOYSA-N 289.762 3.344 0 50 CGAA Cc1cc([C@@H](C)NCC(C)(C)C2(O)CCOCC2)cs1 417375617 CGNYNWIYSZXNPX-CYBMUJFWSA-N 297.464 3.275 0 50 CGAA O=C(NCc1ccsc1)c1c[nH]nc1C1CCCCC1 57832336 WWEYZBLRVORAKC-UHFFFAOYSA-N 289.404 3.449 0 50 CGAA C[C@H](c1nccs1)N(C)Cc1cccc(-c2ncn[nH]2)c1 20455092 YQDPPNQBWRDLIX-LLVKDONJSA-N 299.403 3.121 0 50 CGAA c1coc(CN(Cc2ccsc2)C[C@H]2CCOC2)c1 55393131 LLNZOHQOHVPPBS-CYBMUJFWSA-N 277.389 3.380 0 50 CGAA O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1CC=C[C@H]12 104129355 KCVRRFCCDDUVRB-LBAYDFSESA-N 283.969 3.419 0 50 CGAA CC(=O)Nc1cccc(-c2ncccc2NC(=O)C(C)C)c1 65404294 WRVVLKQRJHKUJY-UHFFFAOYSA-N 297.358 3.302 0 50 CGAA COCc1cccc(NC(=O)c2ccc(C)cc2)c1 25334844 WQZWQHJMJUKHET-UHFFFAOYSA-N 255.317 3.394 0 50 CGAA C[C@H](c1ccccc1)c1nccn1Cc1ccccn1 67540092 WELOVAAXCLJQQU-CQSZACIVSA-N 263.344 3.478 0 50 CGAA C[C@@H]1C(c2ccccc2)=[N+]([O-])[C@@](C)(c2cccs2)N1O 33838038 KGTAFXKBQLSUQB-ABAIWWIYSA-N 288.372 3.014 0 50 CGAA c1ccc(COCCCN2CCC[C@H](c3ccn[nH]3)C2)cc1 182250785 XLJFWSCUZCLSPO-KRWDZBQOSA-N 299.418 3.196 0 50 CGAA CCCn1ncc(CN2CCCC[C@H]2CCCOC)c1C 77564079 NRDOTYMERRYNNO-KRWDZBQOSA-N 293.455 3.383 0 50 CGAA Cc1cc(C2CCC2)nc(NCC[C@H](C)n2ccnc2)n1 71681704 CCGVQECNOOFZKK-ZDUSSCGKSA-N 285.395 3.312 0 50 CGAA CC[C@@H](NC(=O)c1c(Cl)c(C)nn1C)c1cccs1 215949267 NZAIVSLOROUIME-SECBINFHSA-N 297.811 3.325 0 50 CGAA COc1ccc(CNC(=O)N2CCCCCCC2)cc1F 78328779 KKFKSLWQMQIJKI-UHFFFAOYSA-N 294.370 3.310 0 50 CGAA Cc1csc(CN[C@@H](C)c2ccncc2F)c1 453325256 UNFNKMGTBMDZND-JTQLQIEISA-N 250.342 3.441 0 50 CGAA O[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1Cc1ncc(C2CC2)o1 337280693 IUPBDXZENINISK-QLFBSQMISA-N 290.407 3.068 0 50 CGAA O=C(O)[C@H]1C[C@H]2CC[C@H]1N2CCc1ccc2ccccc2c1 263581552 XHYOIMAXJBCECE-FGTMMUONSA-N 295.382 3.320 0 50 CGAA C[C@]1(c2ccccc2)CCC(=O)N(CCc2ccccn2)C1 91289107 ABQQNFKLGPLGKB-IBGZPJMESA-N 294.398 3.204 0 50 CGAA CCNC(=O)Nc1ccc(-c2cn(C(F)F)nc2C)cc1 96147982 JIOAZKDZOFQUDE-UHFFFAOYSA-N 294.305 3.395 0 50 CGAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 239403336 RUEMPCKZEVNWRE-WQAKAFBOSA-N 275.735 3.042 0 50 CGAA OCC[C@@H]1CCCN1Cc1ccc(-c2ccco2)cc1 97776165 KKAZJJUPKDBUNP-INIZCTEOSA-N 271.360 3.293 0 50 CGAA Cc1c(Cl)cccc1NC(=O)CCN1CCSCC1 243919611 BPSFGCNWEMJALA-UHFFFAOYSA-N 298.839 3.026 0 50 CGAA Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](CCCCO)N2 601008669 AEDAXQCSQVMEFH-FRFSOERESA-N 275.392 3.419 0 50 CGAA CCCN(C(=O)Nc1cnn(C)c1)[C@@H]1CCc2ccccc21 299411045 KLXHMUPTDVPWQK-MRXNPFEDSA-N 298.390 3.352 0 50 CGAA CO[C@@H]1CCC[C@@H]1OC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 252516764 WPIISNQUGZCRQI-YIYPIFLZSA-N 266.381 3.336 0 50 CGAA CCC1(CC)C[C@H]1CNC(=O)CCC(F)(F)F 822677190 MPSWVSIBCKKBKR-VIFPVBQESA-N 251.292 3.271 0 50 CGAA COc1cccc2c1CC[C@H]2Nc1ncnc2onc(C)c12 192489517 FKVXJJPXUQZOEH-GFCCVEGCSA-N 296.330 3.034 0 50 CGAA C[C@@H]1CN(C2CCOCC2)CCN1[C@H]1C=CCCCCC1 564548338 DKKBQOSQYHREHL-AEFFLSMTSA-N 292.467 3.060 0 50 CGAA CCNc1ccnc(-c2cnc3ccccc3c2)n1 65491426 JXFBHWJAJAOARZ-UHFFFAOYSA-N 250.305 3.124 0 50 CGAA Cc1ncc(CNC[C@H](c2ccccc2)C2CC2)n1C 571061665 BPWYMWVGIVFPSU-QGZVFWFLSA-N 269.392 3.012 0 50 CGAA COc1ccc(NC(=O)N2CCSC[C@@H]2C2CC2)cc1 585119100 QPEXCOVYKNJOKJ-CQSZACIVSA-N 292.404 3.055 0 50 CGAA COc1ccc(/C=C/C(=O)N2CCCC[C@@H]2C)cc1 474702 WZZFOZUDPSMDGZ-YKWSONSWSA-N 259.349 3.109 0 50 CGAA OC[C@H](NC1CCC2(CC1)CC2(F)F)c1ccc(F)cc1 1615616959 PRFVOEWJAMBHSQ-SLTAFYQDSA-N 299.336 3.417 0 50 CGAA CC[C@H](CNc1ncc(F)c(OC)n1)Cc1ccccc1 1772705176 KZGCSCJKPGMFRN-LBPRGKRZSA-N 289.354 3.305 0 50 CGAA Oc1cc(C2CCN(CCCCCF)CC2)ccn1 1772814259 QFJPOSLCHCZSKL-UHFFFAOYSA-N 266.360 3.106 0 50 CGAA COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)c(C)c1 13326119 NDUZSQSHQGDLEE-UHFFFAOYSA-N 299.326 3.027 0 50 CGAA Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21 4318393 KDWMZAMPEFFRTM-DHZHZOJOSA-N 280.302 3.243 0 50 CGAA CCCc1cnc(-c2ccc(-c3cn[nH]c3)cc2)nc1 1857723538 KLPSCDWCWYOXJW-UHFFFAOYSA-N 264.332 3.486 0 50 CGAA CCCn1nccc1C(=O)N1CCCC[C@@H]1c1ccco1 668842192 IXFMIJTVUUNLJD-CYBMUJFWSA-N 287.363 3.254 0 50 CGAA CC(C)Oc1cccnc1-c1nc(C(C)(C)C)no1 585133855 XTQAIBHQXDFNQK-UHFFFAOYSA-N 261.325 3.216 0 50 CGAA c1ccc([C@H](NCc2noc3ccccc23)C2CC2)nc1 903196282 LLINJMUPGMPLQR-QGZVFWFLSA-N 279.343 3.464 0 50 CGAA CC(C)=CCC[C@H](C)N[C@H](CO)Cc1ccccc1 32516070 SUWMUGQDJIMAPG-RDJZCZTQSA-N 261.409 3.315 0 50 CGAA C1CCC2(CC1)CC(N[C@@H]1CCO[C@]3(CCOC3)C1)C2 335232631 OABVBMZJKLBFOJ-RHSMWYFYSA-N 279.424 3.027 0 50 CGAA Cc1c(Br)cc(CC(=O)O)cc1C(F)(F)F 1857783633 HBZGWPBSHGYWJE-UHFFFAOYSA-N 297.070 3.403 0 50 CGAA CC(C)c1ncncc1NC(=O)Cc1cccc(Cl)c1 2325782696 XDZJRZSFBRJIOP-UHFFFAOYSA-N 289.766 3.435 0 50 CGAA CCc1cc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)cs1 214023 RDUXSZMLSLXXEX-SNVBAGLBSA-N 295.433 3.411 0 50 CGAA Cc1ccc(C[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1 302247 WOHLSIHVAQRYCF-MRXNPFEDSA-N 293.366 3.426 0 50 CGAA C[C@@H](NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2 306762 IZKTYTCJUNZBFM-GFCCVEGCSA-N 289.375 3.215 0 50 CGAA O=c1c2ccccc2nc(-c2ccco2)n1-c1ccccn1 351484 ITAQVAJUFFKJNJ-UHFFFAOYSA-N 289.294 3.041 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)CCc1ccccc1 450134 MFPWMGMJCLILNW-UHFFFAOYSA-N 297.354 3.435 0 50 CGAA CC(=O)c1cccc(NC(=O)CSc2ccccn2)c1 466096 WEIQQBWWXZAXIN-UHFFFAOYSA-N 286.356 3.015 0 50 CGAA Cc1cc(=O)oc2c(C)c(OCC(=O)C(C)(C)C)ccc12 616621 UBJLRBASYRGXKV-UHFFFAOYSA-N 288.343 3.404 0 50 CGAA Cc1nn(Cc2cccc3ccccc23)c(C)c1N 1428537 LCEXUJXGSMXTAR-UHFFFAOYSA-N 251.333 3.284 0 50 CGAA CCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 2181330 GZDITLVHGUKNBP-UHFFFAOYSA-N 275.373 3.358 0 50 CGAA COc1cc(C)ccc1OCCN1CCC[C@@H](C)C1 4906887 DXLNDPHCUGPSFL-CQSZACIVSA-N 263.381 3.114 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)Cc2cccs2)c1 6235810 WJRSFBPVZMPHEC-UHFFFAOYSA-N 289.356 3.024 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccc(C(=O)O)c1C 6746602 PKYIGRCCYTWOCA-UHFFFAOYSA-N 299.326 3.344 0 50 CGAA CCOc1ccccc1NC(=S)NCc1ccco1 8579375 AHEFBYLJGNNGRM-UHFFFAOYSA-N 276.361 3.165 0 50 CGAA CCC(CC)n1nc(C)cc1NC(=O)c1ccncc1F 55071465 ZAHCSWMYOFPKEH-UHFFFAOYSA-N 290.342 3.339 0 50 CGAA COc1ccc2c(c1)CCN2C(=O)Cc1ccsc1C 345622931 KVCKGQJMZVZWQK-UHFFFAOYSA-N 287.384 3.197 0 50 CGAA Cc1ccoc1C(=O)NCC[C@H]1CCCN(CC(C)C)C1 67982706 INHJXABJBPTJQJ-OAHLLOKOSA-N 292.423 3.076 0 50 CGAA CC/C=C(\C)[C@@H]1CC(=O)Nc2cc(OC)cc(OC)c21 65396745 QQACTMOTXJXSIR-JXPAYYINSA-N 275.348 3.486 0 50 CGAA COc1ccc(C(N)=O)cc1-c1cccc(OC(C)C)c1 67540915 BQUFJYGKMYBZKO-UHFFFAOYSA-N 285.343 3.248 0 50 CGAA CC1(C)[C@@H](OC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)[C@H]2CCO[C@H]21 252516259 QZQYRPMXSNNKRB-QNSZCRRISA-N 278.392 3.169 0 50 CGAA Cc1ccccc1C1CC(NC[C@H]2CCc3nccn3C2)C1 328655812 YSYLPYXRGSJEJT-KLAILNCOSA-N 295.430 3.290 0 50 CGAA COc1cccc(C(=O)O)c1OCc1cccc(F)c1 34927116 QPUGTGMTCJMOIQ-UHFFFAOYSA-N 276.263 3.112 0 50 CGAA Cc1c(C)n(C)c2ccc(C(=O)NCc3ccccn3)cc12 205116 XFXAXAWSNITJRL-UHFFFAOYSA-N 293.370 3.120 0 50 CGAA CC(C)(C)[C@H]1CCc2onc(C(=O)N3CCCC3)c2C1 2803331 KEXWCCSTCGWJDI-NSHDSACASA-N 276.380 3.062 0 50 CGAA C[C@@H](CN)C(=O)N1CCC[C@@H]1c1cccc2ccccc12 262302880 BABMCIBXBPIBSJ-SUMWQHHRSA-N 282.387 3.098 0 50 CGAA CCc1nc(NC[C@@H]2CCCO2)c2cc(CC)sc2n1 41090105 SNFHUHBBFSWSPC-JTQLQIEISA-N 291.420 3.407 0 50 CGAA c1cc(-c2cnn([C@H]3CCCCO3)c2)c2cc[nH]c2n1 426544366 IPBFJSJDFTWJCQ-CQSZACIVSA-N 268.320 3.126 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 225273006 RXWAGMIDSQCZLQ-CBBWQLFWSA-N 273.376 3.067 0 50 CGAA C[C@@]1(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)CCCO1 426604204 ARVLIRMORYEBGC-SFHVURJKSA-N 298.386 3.228 0 50 CGAA CSC[C@H]1CCCN(C(=O)c2csc(C(C)=O)c2)C1 96150944 WEPKDNOVWWLXCG-NSHDSACASA-N 297.445 3.166 0 50 CGAA Cc1cc(C(=O)N2CC[C@@H](O)CC(C)(C)C2)ccc1Cl 296839049 GYOHOLJLEKUZMR-CYBMUJFWSA-N 295.810 3.272 0 50 CGAA COC(=O)c1ccc(-c2cc(OC)ccc2OC)cc1 95495530 JVAICMIBPIISCY-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CCOCC1(CNC(=O)c2ccc(Cl)c(F)c2)CCC1 534666171 DJYMLPKAQMSECI-UHFFFAOYSA-N 299.773 3.416 0 50 CGAA Cc1ncsc1CN[C@H](C)c1cccc2c1OCO2 585134944 PYIHIHDTMYXQRA-SECBINFHSA-N 276.361 3.031 0 50 CGAA C[C@@H](NC(=O)c1cc(-c2ccncc2)[nH]n1)C1=CCCCC1 820723338 BYUHDZZFFYBCAB-GFCCVEGCSA-N 296.374 3.090 0 50 CGAA Cc1cc(Br)cnc1NC(=O)OC(C)(C)C 71499313 PMFVIRYXHAMNRY-UHFFFAOYSA-N 287.157 3.500 0 50 CGAA in-vitro Cc1cc(CN2CCO[C@H](c3ccccc3)C2)oc1C 952868918 IXZGZQQDWIEXJN-KRWDZBQOSA-N 271.360 3.470 0 50 CGAA CN(CCN(C)C1CCCC1)Cc1cccc(O)c1Cl 952974553 IXWQIQXOVLOFEW-UHFFFAOYSA-N 296.842 3.352 0 50 CGAA C=CC(=O)Nc1ccc(-c2cn3cccc(C)c3n2)cc1 1335859480 AIZQAFNQMJZQAC-UHFFFAOYSA-N 277.327 3.434 0 50 CGAA O=C(O)c1ccc(-c2cc(F)ccc2F)cc1F 38068689 SVMOPWVECXWXKW-UHFFFAOYSA-N 252.191 3.469 0 50 CGAA in-vitro O=C(O)CCN1CCC(F)(c2cccc(Cl)c2)CC1 1775996557 WHDBARRCLARYNJ-UHFFFAOYSA-N 285.746 3.075 0 50 CGAA Cc1cccc([C@@H]2CCCN2C(=O)[C@@H](C)C2CC2)n1 167190621 VRUVQDPITUGGRA-WFASDCNBSA-N 258.365 3.100 0 50 CGAA CSc1ccccc1CN1C[C@H](C(C)C)[C@@H](N(C)C)C1 1565509113 ZGCMPPHEMRBEEQ-CVEARBPZSA-N 292.492 3.427 0 50 CGAA OCCN(Cc1ccc(F)cc1Cl)c1ccccc1 170600427 VCCOFSBMJHNHCW-UHFFFAOYSA-N 279.742 3.478 0 50 CGAA C[C@H](Nc1ncnc2[nH]ncc12)c1ccc(Cl)s1 170607537 JSBQUFXUBAVCBF-LURJTMIESA-N 279.756 3.241 0 50 CGAA O=C(NC[C@H]1CCSC1)C1(c2ccccc2)CCCC1 279586580 NPVUCFVDZOLKDH-CQSZACIVSA-N 289.444 3.368 0 50 CGAA Cc1ccc(CN2CCC(Oc3ncccc3C)CC2)nc1 664165214 MROVGSVFEXSQLO-UHFFFAOYSA-N 297.402 3.137 0 50 CGAA CCOc1ccnc(Br)c1Br 330983 LMKSLCSASDTUBQ-UHFFFAOYSA-N 280.947 3.005 0 50 CGAA C[C@@]12C[C@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2 1772814675 MZDPGUKVMIPYFV-KSSFIOAISA-N 282.387 3.359 0 50 CGAA Cc1cc(C)cc(OC[C@@H](O)CN[C@H](C)c2ccccc2)c1 5578637 ZGBITCLDOGNTLC-AEFFLSMTSA-N 299.414 3.394 0 50 CGAA Cc1ncc(C(O)(c2ccccc2)c2ccccc2)c(C)n1 5678558 GGRLDCGQNAWNOB-UHFFFAOYSA-N 290.366 3.378 0 50 CGAA O=C(Cc1c(Cl)cccc1Cl)NCc1ccncc1 13135188 WJSBPESLPHBONW-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccccc1F)NCC2 19300575 OSOHYOOOJHCIHK-KRWDZBQOSA-N 287.334 3.078 0 50 CGAA COc1ccc(-c2cccc(C(=O)O)c2)c(OC)c1 2528995 QZFMGHVOUAXVGA-UHFFFAOYSA-N 258.273 3.069 0 50 CGAA in-vitro Cc1c(C=O)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C 4100191 GYUYIADPDHJUDX-ZDUSSCGKSA-N 298.386 3.163 0 50 CGAA in-vitro Cn1ccccc1=NNc1ccnc2cc(Cl)ccc12 334159119 HMZRWYBKCHNDCQ-UHFFFAOYSA-N 284.750 3.155 0 50 CGAA c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1 12943129 VGUWFGWZSVLROP-UHFFFAOYSA-N 290.370 3.074 0 50 CGAA in-vitro Cc1ccnc(NC(=O)c2cnc3ccc(F)cc3c2O)c1 16651663 QEFKGKWLKCMFFR-UHFFFAOYSA-N 297.289 3.035 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCSCC1 49213071 SQYHWNXFPIHZBX-UHFFFAOYSA-N 279.449 3.168 0 50 CGAA Cc1ccccc1N1CCN(Cc2cccs2)CC1 55543827 HGUREMIREJWVIY-UHFFFAOYSA-N 272.417 3.379 0 50 CGAA CC(C)(C)OC(=O)N1CCc2cc(C(F)(F)F)cnc21 1775955666 QPAYPTVTUSOZGS-UHFFFAOYSA-N 288.269 3.398 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1C 102917 CRVNXBKXSDJEQW-UONOGXRCSA-N 275.348 3.133 0 50 CGAA COc1ccc(-c2csc(Nc3ncccn3)n2)cc1 190289 YFNNNSJEVMMRAC-UHFFFAOYSA-N 284.344 3.352 0 50 CGAA FC(F)(F)C1=CC(c2ccc(Cl)cc2)=NCCN1 237585 CYXMAITUYBZRHY-UHFFFAOYSA-N 274.673 3.179 0 50 CGAA CCOc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 303076 ZGROKTNGTINUEZ-UHFFFAOYSA-N 299.355 3.342 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nccs1 475295 SEPRNHLNFQUYNU-QMMMGPOBSA-N 282.752 3.203 0 50 CGAA Cc1cccc2cc3c(NC(=O)C(C)C)nn(C)c3nc12 1279406 IWADABIBEBWKFE-UHFFFAOYSA-N 282.347 3.024 0 50 CGAA COc1ccc(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 2774327 OWBYXSUFHCSMAW-SJORKVTESA-N 281.355 3.115 0 50 CGAA COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(C)(C)C 4667092 GZGSIWFBUGQTHN-UHFFFAOYSA-N 299.436 3.070 0 50 CGAA COc1ccc(NC(=O)Nc2ncccc2C)c(OC)c1 6714371 IOEREOJZBBDAAB-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA CC(C)[C@@H]1Cc2ccccc2-c2nc(S)nc(O)c21 9312337 JSCHTMXWJLGDCJ-NSHDSACASA-N 272.373 3.434 0 50 CGAA c1cc(C2CCN(C3CSCCSC3)CC2)ccn1 65421991 IIKORIVBDSUBFX-UHFFFAOYSA-N 294.489 3.110 0 50 CGAA CCCO[C@@H]1CCCN(Cc2ccc(NC(C)=O)cc2)C1 65386448 INWVMTAMIHFZOJ-QGZVFWFLSA-N 290.407 3.036 0 50 CGAA C[C@H](c1nc2ccccc2n1C)[C@H](O)c1ccccc1 22033404 HMEZYABKIAKNDW-LRDDRELGSA-N 266.344 3.410 0 50 CGAA Cn1ccc(-n2nc(C3CC3)cc2-c2ccccc2)n1 1329634284 XNQBUBNHDUDYAY-UHFFFAOYSA-N 264.332 3.150 0 50 CGAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CN(C)C1CC1 229738425 GUCKYZIBEVGEGT-SNPRPXQTSA-N 267.413 3.085 0 50 CGAA Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)c2ccc[nH]2)C1 120999877 NTBINPRVGDZRDB-KBPBESRZSA-N 268.360 3.341 0 50 CGAA COC(=O)c1ccsc1NC(=O)c1ccc(C)cc1 115933 NSLBYJJOCXCMIS-UHFFFAOYSA-N 275.329 3.095 0 50 CGAA COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1)C2 427639 KSWJQZNSNWPHNC-GFCCVEGCSA-N 283.327 3.022 0 50 CGAA aggregator CC(C)Cc1ccc([C@@H]2N[C@H](C(=O)O)C(C)(C)S2)cc1 5284670 MGXVWZNBFYPVBR-ZIAGYGMSSA-N 293.432 3.452 0 50 CGAA C[C@H](NCc1ccncc1F)[C@H](c1ccccc1)N(C)C 449251957 SWWDTVMCMMLUSP-SUMWQHHRSA-N 287.382 3.002 0 50 CGAA Cc1cccc([C@@H](C)C(=O)O[C@H]2CCSC2)c1 124606479 GIHSSIGBTOLASF-YPMHNXCESA-N 250.363 3.147 0 50 CGAA Cn1c(C2CC2)nnc1N1CCC[C@@]2(CC=CCC2)C1 334593943 BLRYVSLBWUZCHS-INIZCTEOSA-N 272.396 3.019 0 50 CGAA CC[C@@H]1C[C@H]1CNC(=O)c1cc2ccc(C)cc2[nH]1 452768634 YOVIDPPEPWJXAP-YPMHNXCESA-N 256.349 3.252 0 50 CGAA COc1cccc([C@H](O)CNC[C@H](C)c2ccccc2)c1 131166361 ZMMNFJLYRZATHY-KBXCAEBGSA-N 285.387 3.122 0 50 CGAA CC(C)[C@@H](CO)N[C@@H](C)Cc1cccc(C(F)(F)F)c1 32561055 RMUYYGBRKXYDEH-SMDDNHRTSA-N 289.341 3.243 0 50 CGAA CC1(C)CC[C@H](c2nc(-c3ccn4cncc4c3)no2)O1 289228901 NTYXHAFFOATEIS-GFCCVEGCSA-N 284.319 3.014 0 50 CGAA CCN(CC)C[C@H](O)C1(c2ccccc2)CCCC1 96028017 NJOMLQLCJRQIDN-INIZCTEOSA-N 261.409 3.201 0 50 CGAA O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H]1c1ccncc1 249229965 JEXYAKQOLRDIGN-HNKHHVNMSA-N 270.376 3.181 0 50 CGAA Cc1ccc(CN(C)C(=O)N[C@@H]2CCCc3occc32)nc1 252500165 SOCXJHSQOPINDD-OAHLLOKOSA-N 299.374 3.202 0 50 CGAA Cc1n[nH]cc1-c1ccc(C(=O)NC2CCCCC2)o1 534640200 KLERXJOYMNPXPF-UHFFFAOYSA-N 273.336 3.041 0 50 CGAA CC(C)C(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)OC(C)(C)C 261361161 VEFRSVPBQSYPFT-OLZOCXBDSA-N 283.412 3.493 0 50 CGAA COC(=O)c1cc(-n2cccc2)cc(C(F)(F)F)c1 725343601 CVXNVUSJBDYGDR-UHFFFAOYSA-N 269.222 3.283 0 50 CGAA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc2c(c1)CCC2 584886427 JVCNELXMRJHDFY-SNVBAGLBSA-N 283.375 3.006 0 50 CGAA Cc1ccc([C@H](C)CCN2CCC(c3nc[nH]n3)CC2)o1 670448738 YOYDBWNYKPWCOL-GFCCVEGCSA-N 288.395 3.079 0 50 CGAA Cc1sc(NC(=O)[C@H]2CC[C@@H](N)CC2)nc1C(C)C 870952413 PYVGYWGFQGAHDK-PHIMTYICSA-N 281.425 3.031 0 50 CGAA CC(=O)N1Cc2ccccc2[C@H](c2cccs2)C1 1875309576 CPUOOUDFXKGPOY-CQSZACIVSA-N 257.358 3.242 0 50 CGAA C=CC(=O)N(C)[C@H](COC)c1cccc(C(F)(F)F)c1 1875366003 OHRUEUKMVXJAIZ-GFCCVEGCSA-N 287.281 3.037 0 50 CGAA CCc1nccn1CCC(=O)N[C@@H](C)c1cc(C)ccc1C 952982672 ZTEHJGLGGTWSQM-HNNXBMFYSA-N 299.418 3.330 0 50 CGAA CC(C)Oc1ncc(Br)cc1Cl 75629652 LPLUCQNCCSTLNT-UHFFFAOYSA-N 250.523 3.285 0 50 CGAA in-vitro Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)c2cn[nH]c2C)C1 172367242 DAAGYLCZMNHNRX-GXTWGEPZSA-N 283.375 3.045 0 50 CGAA c1ccc([C@H]2CCCN2CCSc2ccncc2)nc1 585133621 NRUNNCXDFDQFRP-MRXNPFEDSA-N 285.416 3.406 0 50 CGAA C/C(=C\c1c[nH]c(-c2ccccc2)n1)c1cnccn1 187650110 CRJUEKMYYATBFR-FMIVXFBMSA-N 262.316 3.427 0 50 CGAA CCc1ccccc1C(=O)N1CCCCC[C@H]1c1ncon1 192445023 AUOLORWXIGNAII-HNNXBMFYSA-N 299.374 3.390 0 50 CGAA N[C@H]1CCCCC[C@@H]1Nc1cnn(-c2ccccc2F)c1 574748917 TXWYCFDPMUCXJP-GJZGRUSLSA-N 288.370 3.083 0 50 CGAA Cn1cc(/C=C/C(=O)Oc2ccc(C3CCC3)cc2)cn1 767229005 LGLYIUOWHMNMKR-BJMVGYQFSA-N 282.343 3.306 0 50 CGAA c1cncc(-c2ncc3c(n2)CCC[C@@H]3NC2CCCC2)c1 11761791 RJZKPRHJDVSHNF-INIZCTEOSA-N 294.402 3.448 0 50 CGAA CCOc1ccc(C(=O)N2CCCCCC2)cc1C 13582377 MVJBMFUMOSMPFP-UHFFFAOYSA-N 261.365 3.410 0 50 CGAA O=C(NCCCN1CCCCCC1)Nc1ccccc1 13670708 WZQPKQXHNNYUDC-UHFFFAOYSA-N 275.396 3.074 0 50 CGAA CC(=O)c1c(F)ccc(Br)c1Cl 169795969 YYFAVNLVZGMNBQ-UHFFFAOYSA-N 251.482 3.444 0 50 CGAA Cc1cnnc(N(C)C[C@@H]2CCN(c3ccccc3)C2)c1C 1857673969 UZSDFPGZAODDCS-INIZCTEOSA-N 296.418 3.056 0 50 CGAA C[C@@H](c1cccnc1)n1ccnc1-c1ccc2c[nH]nc2c1 1875245031 HAUVNKMBPSUDLJ-LBPRGKRZSA-N 289.342 3.431 0 50 CGAA Cc1cc(=N)[nH]c(C)c1-c1cnc2cccc(F)c2c1 1875243195 VPABZUYVLUXNPC-UHFFFAOYSA-N 267.307 3.465 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H](N)C1 218914054 FUWOUJXJVFLXGZ-INMHGKMJSA-N 286.419 3.176 0 50 CGAA c1cnc2ccc(-c3cc(OCC4CC4)ncn3)cc2c1 1241397633 PPKHNDQPFAPEFG-UHFFFAOYSA-N 277.327 3.481 0 50 CGAA Cc1nc2c(o1)CCC[C@@H]2N[C@H]1C[C@@H](OC(C)(C)C)C1 926639558 XKDDCEPARNOXBF-XQQFMLRXSA-N 278.396 3.296 0 50 CGAA Cc1cscc1NC(=O)NCc1cc(C(F)F)on1 930504541 VHJFSZHPMYPZND-UHFFFAOYSA-N 287.291 3.304 0 50 CGAA COc1cc(CN(C)c2nc(C)cc(C(C)C)n2)sn1 1120880769 AUKVWGMOHBRYCB-UHFFFAOYSA-N 292.408 3.010 0 50 CGAA O=C(Nc1cccc(Cl)c1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 225809936 GFWRORRWALMWRD-WTTBSCSTSA-N 293.750 3.025 0 50 CGAA CCOc1ccc(C(=O)N2CCCCC2)cc1OCC 4551352 FLCRZUBDSUJZQD-UHFFFAOYSA-N 277.364 3.110 0 50 CGAA OC[C@@H]1CCCCN1Cc1ccc2ccccc2c1 23114984 KMBMKBBNGXLQPY-KRWDZBQOSA-N 255.361 3.187 0 50 CGAA Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1 1423998 GRKGZJNNTAODIM-UHFFFAOYSA-N 259.353 3.237 0 50 CGAA O=C(Nc1c(Cl)cccc1Cl)c1cnccn1 435885 KSEMZQDJYZAURG-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA C[C@H](CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C 1576783 YGJYNWQCJYLWLV-OAHLLOKOSA-N 297.398 3.398 0 50 CGAA in-vitro CC(C)c1ccc(CN2CCC[C@]23CCCNC3=O)cc1 2356147340 SAUYBGVVZJULSG-SFHVURJKSA-N 286.419 3.055 0 50 CGAA Cc1ccc(CN2[C@H]3CCC[C@@H]2C[C@H](O)C3)c(F)c1F 2356150153 OHDCPPNXQRPGNS-WDNDVIMCSA-N 281.346 3.151 0 50 CGAA O=C(O)c1c(N2C[C@@H]3CCC[C@@H]32)noc1-c1ccccc1 2356153437 GZTHBHQLUNQGQR-RYUDHWBXSA-N 284.315 3.029 0 50 CGAA CCNC(=O)CCCOc1ccc(Cl)cc1Cl 2875108 LYOAUTADFVMMQF-UHFFFAOYSA-N 276.163 3.289 0 50 CGAA O=C(Nc1cccc2nsnc12)c1cccc(F)c1 4488702 ACCNFOLRAIBBSQ-UHFFFAOYSA-N 273.292 3.083 0 50 CGAA c1ccc2c(c1)nc(N1CCCC1)n2CCN1CCCCC1 4701937 UWBIHQRWRUIFAC-UHFFFAOYSA-N 298.434 3.122 0 50 CGAA c1coc(CN(Cc2ccsc2)Cc2c[nH]cn2)c1 55242243 VTQOPEIDCWKLJY-UHFFFAOYSA-N 273.361 3.267 0 50 CGAA CCn1c(C)cc(C(=O)Cn2cnc3ccccc32)c1C 10008461 XJWKTHNLDZPKIE-UHFFFAOYSA-N 281.359 3.357 0 50 CGAA CC(C)c1ccc(CCC(=O)NC[C@H]2CCCO2)cc1 10369517 RFTWKFFPOLGAHF-MRXNPFEDSA-N 275.392 3.038 0 50 CGAA COc1ccc([C@H](NCc2ccn(C)c2)C2CC2)c(F)c1 421827938 ADVRNKULYVIURN-QGZVFWFLSA-N 288.366 3.414 0 50 CGAA Cc1cccc(-n2nc(C)nc2Cn2nc(C)c(C)c2C)c1 65457549 VAZDQXDTRZJRDN-UHFFFAOYSA-N 295.390 3.054 0 50 CGAA CC(C)CCn1cc(O)c(-c2nc3ccccc3[nH]2)c1N 409413017 CCLHBGXNCJIALO-UHFFFAOYSA-N 284.363 3.365 0 50 CGAA COC(=O)CCCCN1CC[C@@H](c2ccccc2)[C@@H](C)C1 252536465 IQSOHEAANWUYKH-DOTOQJQBSA-N 289.419 3.455 0 50 CGAA CC(C)Cc1nc([C@@H]2CCCO2)n(-c2ccc(F)cc2)n1 65369896 ZHTMDVICSKQKMZ-AWEZNQCLSA-N 289.354 3.456 0 50 CGAA CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1 7459 UOLJKAPABHXFRE-UHFFFAOYSA-N 277.408 3.293 0 50 CGAA biogenic,investigational FC(F)(F)c1cc(C2CC2)c2c(n1)nn1cccnc21 2731978 PDZPBKVAYJQLJH-UHFFFAOYSA-N 278.237 3.174 0 50 CGAA CC[C@H]1CCCCN1C(=O)Cc1ccccc1OC 6698624 IEVDXVRGFSFYCE-AWEZNQCLSA-N 261.365 3.029 0 50 CGAA CC[C@H](NC(=O)C1CCCC1)c1ccc(OC)c(OC)c1 72119405 STKIKVRZHJBFNN-AWEZNQCLSA-N 291.391 3.461 0 50 CGAA COc1c(N)ccnc1-c1ccc([C@H](C)OC)cc1 215974622 TWTFAXLQCHLUQC-JTQLQIEISA-N 258.321 3.047 0 50 CGAA C[C@@H](C(=O)O)[C@H](NCc1ccccc1)c1ccccc1 71772767 SPAKTFKLVJTMBS-CJNGLKHVSA-N 269.344 3.238 0 50 CGAA CC(=O)N1CCC(CN[C@@H]2CCCCC23CCCC3)CC1 334233637 YGGHJBQEQBMWEB-QGZVFWFLSA-N 292.467 3.338 0 50 CGAA O=C(O)c1sc(-n2cccc2)nc1-c1ccccc1 45922756 WQEHULRCSMHEJL-UHFFFAOYSA-N 270.313 3.299 0 50 CGAA O=C(CC[C@H]1CCOC1)Nc1c(F)cccc1NC1CC1 132758301 DXXJUQWBORDKAT-NSHDSACASA-N 292.354 3.155 0 50 CGAA Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1 44227159 KCBXXYXVJRWITC-UHFFFAOYSA-N 293.326 3.226 0 50 CGAA CCc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)[nH]1 222525704 SVMJJHBOLTWGSP-CYBMUJFWSA-N 286.350 3.346 0 50 CGAA CCn1cc(-c2cc(OC(F)(F)F)ccc2O)c(C)n1 426419871 ABPNEWMWYAQSAR-UHFFFAOYSA-N 286.253 3.483 0 50 CGAA COc1cccc(OC)c1-c1cnn([C@@H]2CCCCO2)c1 426477958 GGHPZMRWHYEBNY-HNNXBMFYSA-N 288.347 3.266 0 50 CGAA C[C@@H](c1ccc(-c2cn(C)cn2)cc1)N1CCCC1 426666927 CGCWPWKYTOPMHW-ZDUSSCGKSA-N 255.365 3.244 0 50 CGAA Cc1ccc(OCC(=O)N2CC=C(C(F)(F)F)CC2)cc1 270246305 ONXBADBKPWZNJG-UHFFFAOYSA-N 299.292 3.095 0 50 CGAA O=C1N[C@@H](c2cccc(CC3CCC3)c2)Nc2cnccc21 1875269920 CWEDTJWQSRJWMT-KRWDZBQOSA-N 293.370 3.278 0 50 CGAA C[C@@H](O)CCCN[C@H]1CCCCC1=C(Cl)Cl 1875273804 LFCWGQDZMNGLCY-KOLCDFICSA-N 266.212 3.369 0 50 CGAA CCc1cc(C(=O)N2CC[C@H](Cc3ccccc3)[C@H]2C)on1 1875293647 XQNCYOXEYKRTLY-UKRRQHHQSA-N 298.386 3.330 0 50 CGAA CCc1cc(C(=O)N2CC[C@@H](Cc3ccccc3)[C@H]2C)on1 1875293646 XQNCYOXEYKRTLY-HIFRSBDPSA-N 298.386 3.330 0 50 CGAA CC1(C)CN(Cc2cnc(C3CC3)o2)[C@@H]2CCC[C@H]2O1 1776007247 FBYAIYHLRMLALL-ZIAGYGMSSA-N 276.380 3.084 0 50 CGAA O=C(NCCOC1CCCCCC1)c1cc(C2CC2)no1 281669323 DLSGHXRUVIFSAC-UHFFFAOYSA-N 292.379 3.021 0 50 CGAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1Cc1ccco1 225421570 DPWYRLDOHXGGJM-BETUJISGSA-N 294.395 3.109 0 50 CGAA FC(F)(F)[C@H](NCCCn1ccnc1)c1ccccc1 225548552 QWKMUFSGJUKWQQ-CYBMUJFWSA-N 283.297 3.166 0 50 CGAA Cc1ccc(-c2nccn2CCN2CCCC2)s1 1875248920 YEZANULCBXLYEP-UHFFFAOYSA-N 261.394 3.016 0 50 CGAA CN(CCN(C)C1CCCC1)c1ncccc1Cl 1529139733 QSZAMVOSGYVVHR-UHFFFAOYSA-N 267.804 3.046 0 50 CGAA CCc1nn(C)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1CC 1529185579 NYABSYRDFIUEEV-LSDHHAIUSA-N 297.402 3.287 0 50 CGAA O=C(/C=C/c1cccc(Cl)c1)NCc1ccncc1 475738 XSGILIYVOTVHFI-SNAWJCMRSA-N 272.735 3.065 0 50 CGAA O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1 1204062 NGJLOFCOEOHFKQ-VMPITWQZSA-N 273.235 3.029 0 50 CGAA in-vitro CC(C)(C)OC(=O)Nc1nccn1C(=O)OC(C)(C)C 143098080 YZNSRGJCFLCJKR-UHFFFAOYSA-N 283.328 3.013 0 50 CGAA Brc1cncnc1Nc1ccc2[nH]ccc2c1 360869057 BQFBTLVUGFSDMX-UHFFFAOYSA-N 289.136 3.464 0 50 CGAA Cc1ncc(CN(CCO)c2cccc(C(C)C)c2)o1 585124017 DQIXSBARVGGRAD-UHFFFAOYSA-N 274.364 3.105 0 50 CGAA CC(C)c1cc(N[C@H](CC(=O)O)c2ccccc2)ncn1 1772702041 DAKOGYMMQQSNIA-CQSZACIVSA-N 285.347 3.228 0 50 CGAA COc1cc2nc(Cl)nc(NCC(C)C)c2cc1OC 11756090 DZFXXGFUXDQDBL-UHFFFAOYSA-N 295.770 3.368 0 50 CGAA CC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCCC3)O2)[C@H](C)C1 12436713 RJXDBTDFBZRPHG-OBVSXPTNSA-N 293.451 3.452 0 50 CGAA CCn1nccc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 154128910 JIMIRORCNPVVDY-HNNXBMFYSA-N 297.402 3.169 0 50 CGAA CCn1ccc2c(-c3nccn3[C@H]3CCOC3)cccc21 1857683356 VZNCFABHANVKRZ-ZDUSSCGKSA-N 281.359 3.486 0 50 CGAA COc1ccc(C=O)cc1OCc1cccc(C)c1 2558327 ZZMWKNVFFAVZJQ-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro CCC[C@H]1CCCCN1C(=O)c1c(C)coc1CC(=O)O 263051296 WOEFSAIIWMPQSF-LBPRGKRZSA-N 293.363 3.010 0 50 CGAA CC(C)(C)OC(=O)Nc1cccc2cc(C(=O)O)cnc12 1857783646 ISDAVFQNTKYINB-UHFFFAOYSA-N 288.303 3.280 0 50 CGAA COc1cc(CNCc2ccc(C)cc2)cc(OC)c1 182173 MKIPHHHYWFOIRH-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA biogenic CCOC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C 290471 LSWURHVKZSFJLV-UHFFFAOYSA-N 293.344 3.387 0 50 CGAA CC[C@H](C)NCCCOc1ccc(C)cc1OC 2825104 NBUUBKJCYDCELR-ZDUSSCGKSA-N 251.370 3.161 0 50 CGAA CCc1ccc([C@H](C)NC(=O)c2ccncc2)cc1 6725444 ZBOLNJOGBPYXFI-LBPRGKRZSA-N 254.333 3.135 0 50 CGAA CCc1ccc(NC(=O)CSc2ccccn2)cc1 50421 VEWUPGXLONMZIO-UHFFFAOYSA-N 272.373 3.375 0 50 CGAA CCc1cnc(NC(=O)[C@@]2(C)C=CCCC2)s1 2325854728 RQQGAQWDDXROBU-ZDUSSCGKSA-N 250.367 3.390 0 50 CGAA CC[C@@H](Sc1ncnc2sc(C)c(C)c12)C(=O)OC 84928 OOUKYFUUFDBBHO-SECBINFHSA-N 296.417 3.352 0 50 CGAA O=C1CC(=O)CC(c2cccc(C(F)(F)F)c2)C1 109068 FWTLOIJYBHLVCC-UHFFFAOYSA-N 256.223 3.111 0 50 CGAA Cc1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1 150141 FRKRPTBITXURRD-UHFFFAOYSA-N 268.364 3.437 0 50 CGAA Cc1ccc(Nc2nc(Cl)nc(NC(C)C)n2)cc1 291349 MFNHWRSYTPAGDK-UHFFFAOYSA-N 277.759 3.397 0 50 CGAA CC[C@]1(C)C[C@](CC(=O)O)(c2ccc(OC)cc2)CCO1 367113 HLGMPFVKTVGBFG-SJORKVTESA-N 292.375 3.387 0 50 CGAA biogenic,in-vitro CCOc1ccc(-c2c(C)sc(N)c2C(=O)OC)cc1 442697 ACNZKNXQDDAADG-UHFFFAOYSA-N 291.372 3.491 0 50 CGAA Cc1ccc(O[C@@H](C)c2nnc(N)s2)cc1Cl 615749 LEUCQVPEOSWDKN-ZETCQYMHSA-N 269.757 3.222 0 50 CGAA COc1ccc2c(c1)CC1=C2CC[C@]2(C)C1=CC[C@@H]2O 1662289 CJHFLVPFZOQVCW-ZWKOTPCHSA-N 268.356 3.496 0 50 CGAA Cc1cccc(OCCCC(=O)NCc2ccco2)c1C 1786394 CFCRHPNIOUWRRY-UHFFFAOYSA-N 287.359 3.372 0 50 CGAA CCN(CC)CC(=O)N(C)C(CC(C)C)CC(C)C 2168033 LBRCQTCFTPRERW-UHFFFAOYSA-N 270.461 3.247 0 50 CGAA CCCCN1C(=O)S/C(=C\c2cc(C)n(C)c2C)C1=O 2818414 IOSXSYWWKBGXBJ-LCYFTJDESA-N 292.404 3.478 0 50 CGAA CCOc1ccccc1C(=S)N1CCC(C)CC1 4857434 VJZIKWFFUOJEDP-UHFFFAOYSA-N 263.406 3.493 0 50 CGAA Cc1nc2ccccc2nc1NNc1ccccc1 6483739 LGFSRIOYSFTORO-UHFFFAOYSA-N 250.305 3.377 0 50 CGAA C[C@H](Oc1ccccc1)c1nc(-c2cccnc2)no1 6729636 CZRKASLGEGIXCR-NSHDSACASA-N 267.288 3.272 0 50 CGAA CCc1[nH]c(SCC(=O)c2ccccc2)nc1C 20095049 VDDCZGPBTQROFC-UHFFFAOYSA-N 260.362 3.256 0 50 CGAA c1cc2[nH]ccc2c(-c2noc([C@H]3C[C@@H]3C3CC3)n2)n1 349711418 PFZVDJXBKCPBLQ-MNOVXSKESA-N 266.304 3.126 0 50 CGAA COC[C@H](C)C1CCN(C/C=C/c2ccco2)CC1 65504653 SYENBQDHXKFSOZ-KQIUPUNMSA-N 263.381 3.287 0 50 CGAA c1ccc(-n2cccc2Cn2nnc3ccccc32)cc1 5800275 FUNFVVGQNXUUIO-UHFFFAOYSA-N 274.327 3.270 0 50 CGAA CC[C@H](c1ccc(F)cc1)N1CCC[C@@H](n2cncn2)C1 229733639 OSBJGWCSQFXKRI-HZPDHXFCSA-N 288.370 3.205 0 50 CGAA C[C@H](c1cccnc1)N(C)C(=O)NCCSC(C)(C)C 67088179 QOCWTDBDKBTVGI-GFCCVEGCSA-N 295.452 3.316 0 50 CGAA Cc1ccc(C(=O)Nc2cnn(-c3ccccc3)c2)c(C)n1 122384060 RUWHYIDUQGPWTG-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA Cc1cccc(CCN(C)Cc2ccc3nsnc3c2)n1 1506404844 VRQQBCLDTRIHRS-UHFFFAOYSA-N 298.415 3.069 0 50 CGAA C=CC(=O)N(Cc1nc(C2CCCCCC2)no1)C1CC1 328597011 CLBCZKKZJXUYAG-UHFFFAOYSA-N 289.379 3.184 0 50 CGAA O[C@]1(c2ccccc2)CCCN(Cc2ccccc2)C1 31771901 GUMQNJUIAGFXKA-GOSISDBHSA-N 267.372 3.170 0 50 CGAA COc1ccc([C@H](C)[C@@H](C)NCCc2ncc(C)cn2)cc1 358362487 ZATMMRJCMNPJQX-HUUCEWRRSA-N 299.418 3.118 0 50 CGAA O=C(O)c1ccc(-n2ccnc2-c2ccc(O)cc2)c(F)c1 77390654 LOTUSVXOOPYAHP-UHFFFAOYSA-N 298.273 3.082 0 50 CGAA Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1F 37309349 QYOLBGVTCLXABP-UHFFFAOYSA-N 270.263 3.171 0 50 CGAA Fc1ccc(CC2CCN(C[C@H]3CCOC3)CC2)cc1 72158759 DTYNLAXJGGGAOI-MRXNPFEDSA-N 277.383 3.117 0 50 CGAA CC(C)C[C@@]1(CO)CCCN(Cc2ccncc2Cl)C1 215342935 OECOUSUJBCKWBE-INIZCTEOSA-N 296.842 3.356 0 50 CGAA C[C@@H]1CCCN(C(=O)c2cccc(Oc3ncccn3)c2)C1 72437197 RSRQKBFRZPYWBA-CYBMUJFWSA-N 297.358 3.141 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CC[S@@](=O)Cc2ccon2)C1 239762545 CMAGJQYJKIDDAE-OVSNFEJUSA-N 269.410 3.386 0 50 CGAA COCCC[C@H]1CCCN(C(=O)Cc2cccc(C)c2)C1 82138687 NRDIGQBLWVCYHN-MRXNPFEDSA-N 289.419 3.203 0 50 CGAA Cn1c(-c2cnn(CC3CC3)c2)cc2ccccc21 426376589 XENGNUKJJLHODF-UHFFFAOYSA-N 251.333 3.452 0 50 CGAA O[C@]12CCCN=C1c1ccccc1[C@H]2c1ccccc1 96027457 GKLRTINMVSRVOP-AEFFLSMTSA-N 263.340 3.146 0 50 CGAA Cc1cnc(-c2cccc3cccnc23)nc1N(C)C 97173299 QEPHIZGMNVRFLS-UHFFFAOYSA-N 264.332 3.066 0 50 CGAA CC(C)C(=O)N[C@H]1CCCc2c1[nH]c1ccccc21 253400531 DYSYIAFWJHBPOH-AWEZNQCLSA-N 256.349 3.318 0 50 CGAA biogenic CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)CC(=O)[C@@H]21 257357080 LWEFOCGAKDYFBQ-RFSNQSJLSA-N 270.372 3.163 0 50 CGAA CC(=O)NC[C@H]1CCCCN1Cc1ccc(C(C)C)cc1 626154812 XXBCFVWCTHYLPF-GOSISDBHSA-N 288.435 3.301 0 50 CGAA Clc1cccc(C2(N[C@@H]3CCCOC3)CC2)c1 534584085 SJLIRPGMYXRVLR-CYBMUJFWSA-N 251.757 3.098 0 50 CGAA Cc1cc(C)nc(CN(C)[C@@H](C)Cn2nc(C)cc2C)c1 670435270 HLYVQAKQZBCRKB-INIZCTEOSA-N 286.423 3.032 0 50 CGAA CCn1cc(-c2nc(-c3cccnc3)nn2C(C)C)c(C)n1 1875348591 WHWBEKASEGWVGJ-UHFFFAOYSA-N 296.378 3.113 0 50 CGAA CCn1cncc1CNC(=O)c1coc2cc(C)c(C)cc12 1875298438 AIABWDMLDHACNW-UHFFFAOYSA-N 297.358 3.196 0 50 CGAA O=C(CCOc1ccc(F)cc1)Nc1ccccc1 16527222 HWNPRWAKHMPYHI-UHFFFAOYSA-N 259.280 3.233 0 50 CGAA CCCCSc1nc(C)c(CC(=O)OCC)s1 1775965246 XZZYOCHMUXTBCA-UHFFFAOYSA-N 273.423 3.449 0 50 CGAA COc1ccc(C(=O)c2c(Cl)ncnc2Cl)cc1 59269074 SLUQGTXCJRSZIH-UHFFFAOYSA-N 283.114 3.023 0 50 CGAA in-vitro C[C@H](C1CC1)n1cc(NC(=O)COCc2ccccc2)cn1 186343284 IADAZZXSOJGLRY-CYBMUJFWSA-N 299.374 3.009 0 50 CGAA O=C(c1cscn1)N1CCC[C@@H]1CCc1ccccc1 171284458 OHUJPSUGGLJSMY-CQSZACIVSA-N 286.400 3.381 0 50 CGAA CSC1(C(=O)Nc2cccc3cnccc23)CCC1 602223071 LZSYUTBCTLQHNA-UHFFFAOYSA-N 272.373 3.459 0 50 CGAA CCN(CCO)Cc1ccc(-c2cccc(F)c2C)o1 225532676 GPQBAAMECRZNBC-UHFFFAOYSA-N 277.339 3.208 0 50 CGAA Cc1csc(NC(=O)[C@@H]2CCCc3c(O)cccc32)n1 190153433 VEZWAUICIURHAS-GFCCVEGCSA-N 288.372 3.216 0 50 CGAA CCC[C@H](C)N1CC[C@H](CN(C)Cc2scnc2C)C1 192850481 RTGXLNOPCGDEMK-DZGCQCFKSA-N 295.496 3.394 0 50 CGAA Cc1cccc(Cn2ncc(C)c2NC(=O)c2ccc[nH]2)c1 1506403082 VKXXGEDFGOBDRE-UHFFFAOYSA-N 294.358 3.129 0 50 CGAA CN(CCCn1cccc1)[C@@H](c1ccccn1)C1CC1 1506397199 JEIPZDVFRYQZNX-QGZVFWFLSA-N 269.392 3.356 0 50 CGAA CCC(CC)CC(=O)Nc1cccc(CC(=O)OC)c1 120071580 URKBLXUIQFXGPV-UHFFFAOYSA-N 277.364 3.167 0 50 CGAA CO[C@H](C)c1cccc(Cc2c(C)nn(C)c2C)c1 1772808751 AHSATCYUIWSBNV-CYBMUJFWSA-N 258.365 3.335 0 50 CGAA N=C1S/C(=C\c2ccccc2O)C(=O)N1c1ccccc1 5737350 GTZHNEPYOHPAPH-GFJWGSNVSA-N 296.351 3.448 0 50 CGAA Cc1ccc(Cl)c(OCC(=O)N2CCC(C)CC2)c1 13746793 AOKGTBFHTHFOIB-UHFFFAOYSA-N 281.783 3.286 0 50 CGAA CN(C[C@@H]1CCCO1)c1ccnc2c(F)cc(F)cc12 159208475 INVDHKVDUHSQEC-NSHDSACASA-N 278.302 3.128 0 50 CGAA COc1cccc(CCN[C@@H](C)Cc2cccc(OC)c2)c1 4792789 PHMFTYHRSAOLLV-HNNXBMFYSA-N 299.414 3.467 0 50 CGAA in-vitro COC1CCC(C)(CNC(=O)c2occ3c2CCC3)CC1 585082064 WXSUYSDBSOGBCR-UHFFFAOYSA-N 291.391 3.093 0 50 CGAA Cc1cc2ccccc2n1CC(=O)NCc1ccccc1 5587700 AZFFQXYCCZNTGP-UHFFFAOYSA-N 278.355 3.266 0 50 CGAA NC(=O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccn1 1241097679 ZHHXJQPAIDKWCA-UHFFFAOYSA-N 284.212 3.005 0 50 CGAA CCc1ccc(N(CC2CC2)C(=O)c2cc[nH]n2)cc1 836837185 ZJSIPNJCSTZNTL-UHFFFAOYSA-N 269.348 3.029 0 50 CGAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1CO 6863763 DBSOYBMOXPXLFU-UHFFFAOYSA-N 276.723 3.476 0 50 CGAA COc1ccc(CC[C@H](C)NCc2ccncc2)cc1 23282493 UIMYDXHOAZNLNB-AWEZNQCLSA-N 270.376 3.201 0 50 CGAA CCN(Cc1ccccc1)S(=O)(=O)Cc1ccccc1 437500 HNIJJMSQYNOPJE-UHFFFAOYSA-N 289.400 3.039 0 50 CGAA COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 447373 DJANDFJXPMELAZ-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA Cc1c(C(=O)N[C@H](C)[C@H]2CCCO2)oc2ccccc12 1056004 DXTNETSUOYYIQX-DGCLKSJQSA-N 273.332 3.039 0 50 CGAA CCOCCCNCc1cc(Cl)ccc1OCC 2178137 HOWXVEQSUZIWQX-UHFFFAOYSA-N 271.788 3.255 0 50 CGAA CCCn1c(S)nnc1-c1csc(CC)c1 2569126 FENQKNVVSREXLO-UHFFFAOYSA-N 253.396 3.268 0 50 CGAA CCOP(=O)(OCC)[C@@H](c1ccccc1)N(C)C(C)=O 3002615 XBYUVIUHQTYXCQ-AWEZNQCLSA-N 299.307 3.430 0 50 CGAA O=C1c2ccccc2C(=O)N1CC12CC3CC(CC(C3)C1)C2 3897097 NFKMLGTZGWTJTG-UHFFFAOYSA-N 295.382 3.499 0 50 CGAA CCc1nnc(NC(=O)CCc2ccc(C)s2)s1 4540269 POSPTZDJKOQQEK-UHFFFAOYSA-N 281.406 3.042 0 50 CGAA Fc1ccc(N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1 103572940 DEFYZHMBQPUEPC-HRCADAONSA-N 286.394 3.160 0 50 CGAA O=c1[nH]c(-c2cccc(Cl)c2)nc2ccccc12 9380293 LURRYNRCEJCAMV-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA CCCCC[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 118630425 OFCGMVHPBFKSBP-HUUCEWRRSA-N 286.375 3.388 0 50 CGAA CC1=C(Cc2cn(CCn3cccn3)nn2)C(C)(C)CCC1 67605281 SWUWOVBFEXMOKK-UHFFFAOYSA-N 299.422 3.244 0 50 CGAA CN(Cc1cccc(O)c1)C[C@@H]1CCN(c2ccccc2)C1 77440415 AQQHVYHSJRIZMM-KRWDZBQOSA-N 296.414 3.351 0 50 CGAA CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1 155144 JPIYZTWMUGTEHX-UHFFFAOYSA-N 267.376 3.235 0 50 CGAA biogenic,in-vitro O=C(O)Cc1cc(C(F)(F)F)cc(Cl)c1F 2382187 ORXABTQTILJYQU-UHFFFAOYSA-N 256.582 3.125 0 50 CGAA CCc1cc(N[C@@H](C)Cc2ncccc2C)n2nccc2n1 72134736 GBAVXJPXXCROIQ-ZDUSSCGKSA-N 295.390 3.038 0 50 CGAA CCc1cc(NC(=O)[C@H]2CC23CCOCC3)ccc1C 367932853 UZIZVMLPZMCSLB-OAHLLOKOSA-N 273.376 3.313 0 50 CGAA CCc1ccc(C(=O)N2CCC[C@H]2c2nccs2)[nH]1 219778127 RTELOSLUNGUMPV-LBPRGKRZSA-N 275.377 3.011 0 50 CGAA CC(C)c1nnc(CN[C@@H]2CCCC23CCOCC3)s1 337390387 NGVAVTDEAIHIJO-GFCCVEGCSA-N 295.452 3.100 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)[C@@H]1C[C@H]1c1ccccc1 241132893 JMXAAUIWVXBEQZ-UGFHNGPFSA-N 298.386 3.467 0 50 CGAA Clc1nc(NC2CC2)c2cnn(C3CCCC3)c2n1 40450072 USMGOXZFHLAOOJ-UHFFFAOYSA-N 277.759 3.169 0 50 CGAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@@H]2C(=O)O 221815213 VBKXOMDYNGQWFA-RRCSTGOVSA-N 297.354 3.094 0 50 CGAA CSc1ccccc1C(=O)NCCCc1ccncc1 222335762 OUNMQDGCQRKDQJ-UHFFFAOYSA-N 286.400 3.166 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N)cc2F)C1 148125501 AKCFUVAWGKJGIM-SNVBAGLBSA-N 280.343 3.132 0 50 CGAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2ncc[nH]2)C1 91663082 BSAPEALJAGHWHU-INIZCTEOSA-N 275.396 3.285 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)NCc1cc(C(C)C)no1 426556073 XDZFWLFTVVVDED-CYBMUJFWSA-N 291.395 3.438 0 50 CGAA CCC(=O)NCc1cccc(CCOc2ccccc2)c1 91320090 XVXQXFPGNVGCST-UHFFFAOYSA-N 283.371 3.334 0 50 CGAA O=C(c1ccccc1)[C@@H]1CCCN(c2ccncc2F)C1 95529883 FLXASVNHPYXLJS-CQSZACIVSA-N 284.334 3.320 0 50 CGAA CC(C)Cc1cc(C(=O)N(C)[C@@H](C)c2cncs2)on1 91594725 OIPUOHCGUVYDSM-JTQLQIEISA-N 293.392 3.163 0 50 CGAA COCOC[C@H](C(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1CC2=O 257358850 WTTSKCGYNKBSAL-DSJMHWKBSA-N 266.381 3.051 0 50 CGAA C[C@@H]1CN2CCC[C@H]2CN1Cc1cnc(-c2ccccc2)o1 864091451 VUVBSIPKOBLLNK-ZBFHGGJFSA-N 297.402 3.010 0 50 CGAA CCc1cccc(NC(=O)c2cccc(F)c2OC)n1 1940198471 YEYBDTQHAKQMHM-UHFFFAOYSA-N 274.295 3.044 0 50 CGAA CC[C@@H]1CN(Cc2ccncc2)Cc2cc(OC)ccc2O1 299784951 PPAXDEDEFHVICB-MRXNPFEDSA-N 298.386 3.263 0 50 CGAA COCCCC1CCN(CC[C@H]2CC2(F)F)CC1 824385261 YTWZWSLUVRKXKR-ZDUSSCGKSA-N 261.356 3.170 0 50 CGAA Cc1nc(C2(C)CC2)n(Cc2ccccc2Cl)n1 825291943 ACFUTBUNQVWNRH-UHFFFAOYSA-N 261.756 3.340 0 50 CGAA CC[C@H](C)Cc1nc(-c2[nH]nc(N)c2-c2ccccc2)n[nH]1 822620035 PEOFDOKZSYOYLH-JTQLQIEISA-N 296.378 3.033 0 50 CGAA CC[C@H](c1cccc(C)n1)n1cnc2cc(C)ccc2c1=O 584893054 SHPXNLFRBGQTOF-QGZVFWFLSA-N 293.370 3.408 0 50 CGAA Cc1cccc2c1CCN(C(=O)N[C@@H](C)c1ccoc1)C2 1875300446 CMORGDIAQSWMGP-ZDUSSCGKSA-N 284.359 3.417 0 50 CGAA COc1ccc(CN[C@@H]2CCc3ccccc3C2)cc1 16663252 MCLSGORXAGAISC-QGZVFWFLSA-N 267.372 3.342 0 50 CGAA CC(C)(C(=O)N1CCC[C@H](Nc2ccccc2)C1)C(F)F 408515300 NSAQVPGPWAUOIQ-ZDUSSCGKSA-N 296.361 3.381 0 50 CGAA CO[C@@H]1[C@@H](C)[C@@H](NC(=O)Nc2ccc(F)c(C)c2)C1(C)C 222149600 JTLORKDRJXGUIU-ZLKJLUDKSA-N 294.370 3.315 0 50 CGAA O=C(N=c1cc[nH]cc1)[C@H]1CCC[C@@H]1Cc1ccccc1 665532381 ILHPBMRHMPHKBM-WBVHZDCISA-N 280.371 3.101 0 50 CGAA Cc1ccccc1[C@H](NCc1cnc(C)n1C)C1CC1 579376876 DMHHDOWXNMLDEZ-QGZVFWFLSA-N 269.392 3.278 0 50 CGAA Cc1nc2cc(-c3cc(C(=O)O)ccn3)ccc2s1 1875241306 UJEVGKRVPVRUCT-UHFFFAOYSA-N 270.313 3.365 0 50 CGAA Cc1ccccc1-n1ncc([C@H](C)NC(=O)C2CC2)c1C 12596625 FZBYNNNDYWHUCF-LBPRGKRZSA-N 283.375 3.076 0 50 CGAA O=C(NC1CCCCC1)c1cc(-c2ccccc2O)on1 15935592 VVGWSNCPLCBNCY-UHFFFAOYSA-N 286.331 3.110 0 50 CGAA O=C(NCCC1=CCCCC1)[C@H]1CC[C@H](c2ccccc2)N1 1857731703 XSTBYPUZJRNMOI-QZTJIDSGSA-N 298.430 3.486 0 50 CGAA O=C(NC1([C@@H]2CCCCO2)CC1)c1ccnc2ccccc12 906466930 YRGLXWHIPQOKCG-INIZCTEOSA-N 296.370 3.066 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)NC(C)(C)C 9255561 JNVGVSHBWUHGAO-SECBINFHSA-N 255.745 3.022 0 50 CGAA Nc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cn1 821031547 KDLBVJQPJWFVRB-FNORWQNLSA-N 291.310 3.081 0 50 CGAA CCSC[C@H](C)N(C)Cc1cnc2ccccc2n1 823421466 ICUXBQCCNBJMGB-LBPRGKRZSA-N 275.421 3.203 0 50 CGAA CC1(C)C[C@H](CNC(=O)NC2CCCCCCC2)CO1 2325812311 FXVWWSREUIWXKE-CYBMUJFWSA-N 282.428 3.214 0 50 CGAA COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 29425 PDALOLKSZLWPGF-UHFFFAOYSA-N 291.372 3.113 0 50 CGAA C[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1 276798 CDDBUVWBAJKCFP-HNNXBMFYSA-N 296.414 3.043 0 50 CGAA COc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 364324 DROQEXPAKUTJLV-GFCCVEGCSA-N 271.316 3.101 0 50 CGAA CC(C)(C)C1CCC2(CC1)Nc1ccccc1C(=O)N2N 469016 XARBDSSPQBYSHS-UHFFFAOYSA-N 287.407 3.361 0 50 CGAA CC(C)(C)c1cc(-c2nc(N)nc(N)n2)cc(C(C)(C)C)c1 1030339 BRXKDJXCTZWHHG-UHFFFAOYSA-N 299.422 3.298 0 50 CGAA COCn1c(COc2ccc(OC)cc2)nc2ccccc21 1470592 JYQHJEWLJQHEGK-UHFFFAOYSA-N 298.342 3.228 0 50 CGAA c1coc(C2=N[C@@H](c3ccco3)[C@@H](c3ccco3)N2)c1 1693900 VWGVUCWHPBULRD-OKILXGFUSA-N 268.272 3.298 0 50 CGAA CC[C@@H](C)NCCOc1cccc(C(F)(F)F)c1 2825420 FHKLSOFGOJXBRG-SNVBAGLBSA-N 261.287 3.472 0 50 CGAA COc1cccc(NC(=O)c2cccc(C)c2OC)c1 4808999 AAFKPMSPYCYKJL-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CC(C)c1ccc(CCC(=O)NCc2cccnc2)cc1 10363534 SWVZYBVAQGDEDF-UHFFFAOYSA-N 282.387 3.454 0 50 CGAA C1=CC[C@@H](c2cn(Cc3ccc4c(c3)CCCO4)nn2)CC1 67447315 XOIXLVNRBZOCPI-OAHLLOKOSA-N 295.386 3.475 0 50 CGAA Cc1ccc(I)c(F)c1C 306555923 FMTLTHQXDYUJAG-UHFFFAOYSA-N 250.054 3.047 0 50 CGAA O=C(c1ccc(F)c(F)c1)[C@H]1CCCC[C@H]1C(=O)O 8715621 FKJXRXGXPJEHRA-VHSXEESVSA-N 268.259 3.039 0 50 CGAA CCc1ocnc1-c1nc(CC(C)C)nn1-c1ccccn1 65380382 MCACYSBSSLZKSG-UHFFFAOYSA-N 297.362 3.078 0 50 CGAA CC(C)C[C@@H]1C(=O)N(C(C2CCC2)C2CCC2)C(=O)N1C 328595287 QEHNISGHPBUUBA-CQSZACIVSA-N 292.423 3.264 0 50 CGAA CC(=O)c1[nH]c(C)c(C(=O)N(C)Cc2ccc(C)o2)c1C 67641550 PLYMQRXMYMCMGL-UHFFFAOYSA-N 288.347 3.008 0 50 CGAA Nc1ncnc2c1sc1nc(-c3ccccc3)ccc12 3176855 UHCFWMLMHLXUTN-UHFFFAOYSA-N 278.340 3.489 0 50 CGAA C[C@@H](CN(C)CCCc1nccn1C)c1ccccc1 216059739 HLHSMTGODBOYFT-HNNXBMFYSA-N 271.408 3.088 0 50 CGAA CC(C)c1cc(C(=O)N2CCC[C@@H]2c2ccccn2)on1 72782909 GKGYCYSOBKZWKI-CQSZACIVSA-N 285.347 3.170 0 50 CGAA Nc1nc(Nc2ccc(F)cc2F)nc2ccccc12 41146371 FMXZBFCPYFBJCC-UHFFFAOYSA-N 272.258 3.234 0 50 CGAA CNc1cc(C)nc2c(C)c(-c3cccc(C)c3)nn12 40216777 JTDOMMGPNGJFLN-UHFFFAOYSA-N 266.348 3.363 0 50 CGAA CCCc1ccc(CN2CCCC[C@@H]2CC(=O)O)o1 97088576 VMXCQNPIMSHKIS-GFCCVEGCSA-N 265.353 3.061 0 50 CGAA COC(=O)c1ccccc1-c1ccc(OC)c(OC)c1 97757299 LRTJPBSOGQDGBE-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA COC(=O)CSc1ccc(Cl)cc1Cl 95147708 RGYJRYPDJXDZTA-UHFFFAOYSA-N 251.134 3.259 0 50 CGAA c1cncc(-c2ccnc(NCc3ccsc3)n2)c1 96151158 KCXCBRMLMPIAJS-UHFFFAOYSA-N 268.345 3.212 0 50 CGAA C[C@@H](O)c1nc2ccc(-c3ccccc3N(C)C)cc2[nH]1 96163658 BZMSUGWETHFUAF-LLVKDONJSA-N 281.359 3.349 0 50 CGAA O=c1cc(/C=C/c2cccnc2)oc(-c2ccccc2)n1 252503123 UYROECZNRPODDR-CMDGGOBGSA-N 276.295 3.267 0 50 CGAA Oc1nc(-c2ncc(C(F)(F)F)cc2Cl)ncc1F 261494789 GWZBIIDOTGNDGU-UHFFFAOYSA-N 293.607 3.056 0 50 CGAA C/C=C/CC(=O)N[C@H](CC)c1nc(C)c(C)s1 584899768 FXLYEJZTGJOEQO-OKPNEXGHSA-N 252.383 3.293 0 50 CGAA Cc1ncsc1CN[C@H](C)c1ccc(CN(C)C)cc1 585134992 SMXDQSJWNQXOKB-GFCCVEGCSA-N 289.448 3.364 0 50 CGAA C[C@@H]1CCC[C@H]1n1cc(-c2ccc3c[nH]nc3c2)nn1 1875324762 MAFZNTCQLGHKTL-MEBBXXQBSA-N 267.336 3.183 0 50 CGAA C[C@H](CCn1cccn1)Nc1cccc(N2CCCC2)c1 170593161 XFXSMKGXBFEEFD-OAHLLOKOSA-N 284.407 3.374 0 50 CGAA CCn1cccc1C(=O)N1CC=C(c2ccccc2)C1 1597429116 PDQOFDITOVYAMP-UHFFFAOYSA-N 266.344 3.047 0 50 CGAA CCCCC1CCC(NC(=O)NCC2CCNCC2)CC1 572738267 RMYSWRYNOXWKKH-UHFFFAOYSA-N 295.471 3.034 0 50 CGAA O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1 114321775 AOCDRSSVFUCURK-UHFFFAOYSA-N 296.322 3.304 0 50 CGAA FC(F)(F)COc1cc(NCc2cscn2)ccn1 241466196 NVKJEGJVNZEDDR-UHFFFAOYSA-N 289.282 3.091 0 50 CGAA O[C@H]1C[C@@H]2CN(Cc3cccc(Oc4ccccc4)c3)C[C@H]12 1772700326 CQWVYYAONLRIDS-MNEFBYGVSA-N 295.382 3.292 0 50 CGAA CC(C)NC[C@@H](O)COc1ccccc1-c1ccccc1 12382636 ABMCIRKIKYQIOE-MRXNPFEDSA-N 285.387 3.091 0 50 CGAA O=C(O)c1cccn1-c1ccc(Cl)c(Cl)c1 12404848 OECTUVAGYPYDFX-UHFFFAOYSA-N 256.088 3.482 0 50 CGAA C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2 4488517 XTUIUIDTYOEITB-QPJJXVBHSA-N 267.328 3.218 0 50 CGAA CCn1c(SCc2conc2C)nnc1-c1ccco1 408518522 LWDNAKZATOEPIX-UHFFFAOYSA-N 290.348 3.147 0 50 CGAA O=C(O)Cn1ccc2cccc(OCc3ccccc3)c21 8698472 CEWSRYKKBMUZIZ-UHFFFAOYSA-N 281.311 3.305 0 50 CGAA in-vitro CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 245239898 NCGSGNHLSJWIGX-DARAHFNDSA-N 299.370 3.271 0 50 CGAA CCc1onc(C)c1C(=O)N1CC(CC)(c2ccccc2)C1 458209642 DKCRKCXRWULBDN-UHFFFAOYSA-N 298.386 3.349 0 50 CGAA CCn1cnc(CNc2cccc3c(OC)nccc23)c1 1663514541 WCDKZFTXEKXKFC-UHFFFAOYSA-N 282.347 3.072 0 50 CGAA CN(C)Cc1ccc(-c2cnc3c(c2)CCCO3)s1 904865453 XUWMSJPJEOVENI-UHFFFAOYSA-N 274.389 3.197 0 50 CGAA COc1cc(N[C@H]2CCCC(=O)N(C)C2)ccc1C(C)C 2325801111 WLWZOKDPZGCEHS-AWEZNQCLSA-N 290.407 3.241 0 50 CGAA C[C@H](NS(=O)(=O)C[C@H]1CC[C@@H](C)C1)c1cccc(F)c1 2325869187 BTCIRBCQQUYOPP-AGIUHOORSA-N 299.411 3.242 0 50 CGAA Clc1ccc(CCN2CCC[C@@H]2Cn2ccnc2)cc1 241316953 LWJQCZZRRJJSKL-MRXNPFEDSA-N 289.810 3.244 0 50 CGAA COc1cccc2cc(C(=O)Nc3ccccc3)c(=O)oc12 208754 BAWGJERTTNYKTJ-UHFFFAOYSA-N 295.294 3.054 0 50 CGAA Cc1ccc(OCn2c(=O)sc3ccccc32)cc1 272709 AEKMWRLCDJMDOT-UHFFFAOYSA-N 271.341 3.408 0 50 CGAA CC(C(=O)N1CCCCC1)(C(F)(F)F)C(F)(F)F 2481716 SYZUSGZXGMNHER-UHFFFAOYSA-N 277.208 3.130 0 50 CGAA biogenic COc1nc2ccccc2cc1-c1c(C)nn2cccnc12 2356169689 VWLCQLSACOZZCY-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA COc1ccc(COc2ccc3ccc(=O)oc3c2)cc1 4028582 WFDFKHSTSZLDJM-UHFFFAOYSA-N 282.295 3.381 0 50 CGAA biogenic CCN(CC)C(=O)Nc1cc(OC)c(Cl)cc1OC 4868333 CTAZYTBVWXJEEL-UHFFFAOYSA-N 286.759 3.231 0 50 CGAA C[C@@H]1C[C@]2(C)Oc3ccccc3[C@H]3OC[C@@]1(CO)[C@H](C)[C@H]32 100741725 QGYCBFBDEJEBLL-NTPIYFSKSA-N 288.387 3.180 0 50 CGAA biogenic Cc1cccnc1C[C@@H](C)N(C)C(=O)c1cccs1 67935284 OLQFSKSZIWQRAY-GFCCVEGCSA-N 274.389 3.155 0 50 CGAA CC(C)Cc1nc([C@H]2CCCO2)n(-c2ccc(F)cc2)n1 65369897 ZHTMDVICSKQKMZ-CQSZACIVSA-N 289.354 3.456 0 50 CGAA CCN(C)[C@@H](c1ccccc1)c1nc(-c2ccncc2)no1 253417203 FUUIIPMKGPECAM-HNNXBMFYSA-N 294.358 3.173 0 50 CGAA CC(C)N1CCCC[C@H]1CCn1cnc2ccccc2c1=O 32561869 VNZBFOHWLXTBGM-HNNXBMFYSA-N 299.418 3.050 0 50 CGAA Cc1cc(O)nc2cc(C(=O)N3CCC[C@H]3C3CC3)ccc12 368046184 ZFGYRXPZQZBQCQ-INIZCTEOSA-N 296.370 3.263 0 50 CGAA CC(C)c1ccccc1O[C@H](C)C(=O)NCc1ccccn1 72137454 VXHPZFKBQWBCKA-CQSZACIVSA-N 298.386 3.289 0 50 CGAA Fc1ccccc1-c1cc(NC2CC2)n2nccc2n1 72480978 LMCMPGBFBJDJAA-UHFFFAOYSA-N 268.295 3.110 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(F)c2F)cn1 223508189 BTPHDASFGXSTPZ-LLVKDONJSA-N 290.313 3.468 0 50 CGAA CCCCNCc1cccc(Br)c1F 85476846 YLMDQNXJXCJJES-UHFFFAOYSA-N 260.150 3.478 0 50 CGAA COCCN(Cc1ccc2c(ccn2C)c1)CC1CC1 222475542 ZFDPZZDRFMACKY-UHFFFAOYSA-N 272.392 3.037 0 50 CGAA COc1ccc([C@H](C)N(C)C(=O)c2ccn(C)c2C)cc1 195036113 VJBXKGJVZILLAI-LBPRGKRZSA-N 286.375 3.175 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1C 239259404 ZERBUFFEDWKHCW-FPCVCCKLSA-N 293.366 3.005 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C1 239222102 UJLGIIZZPPZOGQ-CLWVCHIJSA-N 257.377 3.295 0 50 CGAA Cc1nc(C)c(CC(=O)N[C@H](C)C2=CCCCC2)s1 97784829 FTFOUVXTJNSOQG-SNVBAGLBSA-N 278.421 3.308 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)Nc1ccc(OC)nc1 97602431 GEVMDRSHVDISDM-CYBMUJFWSA-N 275.352 3.053 0 50 CGAA CC[C@H](C)CC(=O)N1[C@H](C(=O)O)CC[C@H]1c1ccccc1 621589181 PTBNYWQDVYZVEC-QEJZJMRPSA-N 289.375 3.240 0 50 CGAA CCc1ccc2nccc(N3CCC(OC)CC3)c2c1 296552498 OYOYCJIUFQWVRB-UHFFFAOYSA-N 270.376 3.412 0 50 CGAA CC(C)C[C@@H]1CCN(C(=O)Nc2ccncc2F)C1 184164321 BANMRKPSYIIGRD-NSHDSACASA-N 265.332 3.121 0 50 CGAA Cc1nc(-c2ccc(O)c3ccccc23)c2cnn(C)c2n1 534589591 WECQFMNDSLGHNB-UHFFFAOYSA-N 290.326 3.198 0 50 CGAA CC1(C)C[C@@H](c2ncnn2Cc2ccc(F)cc2)CCO1 670437292 PZKPKBSAVNGELJ-ZDUSSCGKSA-N 289.354 3.138 0 50 CGAA O=C(O)c1ccc(C(=O)NCCC[C@H]2C=CCC2)c(F)c1 872756719 VJNRUIJPWGGGFC-NSHDSACASA-N 291.322 3.000 0 50 CGAA F[C@@H](c1nnc(-c2cc3ccccc3[nH]2)o1)[C@H]1CCOC1 1875294455 SIVLYHKNHCVQSS-GXFFZTMASA-N 287.294 3.265 0 50 CGAA C=CC(=O)Nc1noc(-c2ccccc2)c1Br 1875366721 CGBGAFHYNVLYPL-UHFFFAOYSA-N 293.120 3.229 0 50 CGAA COCC(C)(C)Cc1nc([C@H]2CCOC3(CCC3)C2)no1 897115354 IWPDNHAJGAGBEL-LBPRGKRZSA-N 294.395 3.101 0 50 CGAA Cc1cc(N2C[C@@H](O)C[C@@H]2C)c2cc(Cl)cc(C)c2n1 170088651 LIXCFTQUDWMSRP-AAEUAGOBSA-N 290.794 3.465 0 50 CGAA C[C@@H](c1cccc(O)c1)N(C)C(=O)c1cnc(C2CC2)o1 639910394 RKLHPVKPXORNJE-JTQLQIEISA-N 286.331 3.091 0 50 CGAA CCc1nsc(NC[C@@H]2CCO[C@H]2c2ccccc2)n1 192247822 PTAHBCBNLZUBAE-JSGCOSHPSA-N 289.404 3.290 0 50 CGAA C=Cn1cc(CNCc2cc(Br)cs2)cn1 194353568 FCMKYERKKNSVBN-UHFFFAOYSA-N 298.209 3.097 0 50 CGAA CCc1c(C)noc1NC(=O)c1cccc2c1ccn2C 1506422385 QVAJHHMTOXNHAH-UHFFFAOYSA-N 283.331 3.289 0 50 CGAA CC(C)(C)OC(=O)N1CCc2c(Cl)ccnc21 212956580 YLTRPTRRNKYFGY-UHFFFAOYSA-N 254.717 3.033 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)c1ncc(Cl)cc1F 1529166874 BQMRSDOBEZJSIP-UHFFFAOYSA-N 296.777 3.283 0 50 CGAA Cc1nn(C)c(C)c1CCC(=O)N1[C@@H](C)CCCC1(C)C 1615606276 VTWGBOUJBPLJLT-LBPRGKRZSA-N 291.439 3.149 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)N2CCC[C@@H](C)C2)c(C)c1 13331848 ILMOOKDRGDEEGU-UKRRQHHQSA-N 275.392 3.329 0 50 CGAA COC(=O)CSc1nc2cc(Cl)ccc2s1 13945442 HHWBUPHSEKZTMQ-UHFFFAOYSA-N 273.766 3.215 0 50 CGAA Cc1cc(NC(=O)C(C)(C)Oc2ccc(F)cc2F)no1 16580314 HOYCJLYCXOQLEG-UHFFFAOYSA-N 296.273 3.057 0 50 CGAA O=C(O)c1cncc(-c2cccc(C(F)(F)F)c2)c1 16948074 XPOWGSBZIKCQTP-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA COc1ccc2[nH]cc(-c3ccc4c(c3)CN(C)C4=O)c2c1 1875250528 JRABCZCPQTYCEZ-UHFFFAOYSA-N 292.338 3.429 0 50 CGAA Cc1cc(NC(=O)/C=C/c2ccccc2)ccc1O 92275 QBGHHHBDTUCVBI-JXMROGBWSA-N 253.301 3.353 0 50 CGAA C[C@H](Cn1ncc2ccccc21)C(=O)Nc1ccccc1F 340718705 RBNGKSHQIXGHNT-GFCCVEGCSA-N 297.333 3.450 0 50 CGAA Cc1cc(C)n2c(SCc3ccccc3)nnc2n1 114712 GKTOUBDJSOUBHG-UHFFFAOYSA-N 270.361 3.033 0 50 CGAA Nc1nc(SCc2ccccc2Cl)ns1 139941 YAMYRJAFKHIKNT-UHFFFAOYSA-N 257.771 3.066 0 50 CGAA CCNc1ccccc1C(=O)OCC(=O)c1ccc(C)cc1 302867 ZYCOUMROFZECKL-UHFFFAOYSA-N 297.354 3.467 0 50 CGAA Cc1ccc(C(=O)O[C@H](C)C(=O)c2ccccc2)cc1 312780 ZKMNTCZFMLRVAQ-CYBMUJFWSA-N 268.312 3.423 0 50 CGAA C[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 452523 FICTUUJPSPODIG-ZDUSSCGKSA-N 289.400 3.260 0 50 CGAA CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12 525840 GBKJMLHHGHBNKW-LBPRGKRZSA-N 288.343 3.410 0 50 CGAA biogenic COCCNCCCCOc1ccc(Cl)cc1C 2932174 HGPHTJPDQDBWRZ-UHFFFAOYSA-N 271.788 3.043 0 50 CGAA COCCCNCCCCOc1ccc(Cl)cc1C 2933327 UZENWSASHDWDQA-UHFFFAOYSA-N 285.815 3.434 0 50 CGAA Cc1cc(C)nc(NC(=O)Nc2ccc(F)cc2)c1 3159289 KHCJNTUSOQKUDE-UHFFFAOYSA-N 259.284 3.482 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1cccc(F)c1 3356570 RJVGHYAPJMLJKD-NSHDSACASA-N 273.307 3.325 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C)c1 4776858 ZKDSDIXJXZLPAK-ZIAGYGMSSA-N 289.375 3.441 0 50 CGAA Cc1csc(NC(=O)CSc2ccc(F)cc2)n1 4841692 ZMELJSHDJGVJKJ-UHFFFAOYSA-N 282.365 3.321 0 50 CGAA COc1ccc(CNCc2cccc(C)c2)c(OC)c1 4891734 IPLOEJLYCBUKLA-UHFFFAOYSA-N 271.360 3.302 0 50 CGAA COc1ccccc1CCNC(=O)Nc1ccccc1C 6725527 NQUCNYXAUVQSNG-UHFFFAOYSA-N 284.359 3.368 0 50 CGAA COc1cc(CNCc2cccnc2)cc(Cl)c1OC 7274866 ZHUARNUDBRFNAQ-UHFFFAOYSA-N 292.766 3.042 0 50 CGAA CCc1c(C)nc2cc(-c3cccc(F)c3)nn2c1O 100593685 BTXKSILFSVKDRA-UHFFFAOYSA-N 271.295 3.112 0 50 CGAA Cc1n[nH]c(C)c1CN1CCC[C@@H]1Cc1cccc(F)c1 352296530 FKUQXBXCEVGEIP-MRXNPFEDSA-N 287.382 3.373 0 50 CGAA CCOc1c(CNC[C@@H]2CCCO2)cc(Cl)cc1OC 10474430 DIQFSTTUSXLNCE-ZDUSSCGKSA-N 299.798 3.016 0 50 CGAA c1ccc(CCCN2CCC[C@@H](NCc3ccoc3)C2)cc1 20390364 HJOJHUOJEIZITO-LJQANCHMSA-N 298.430 3.466 0 50 CGAA OC1CCN(CC2(c3ccccc3)CCCCC2)CC1 20537377 KWGWUNHTQYHROU-UHFFFAOYSA-N 273.420 3.345 0 50 CGAA Cc1noc([C@H](C)NC2CC(c3cc(F)cc(F)c3)C2)n1 348412406 RIZMXLZIBQECNN-YZOYKTSDSA-N 293.317 3.253 0 50 CGAA CCCSc1nc(O)c([C@@H](C)CCC)c(=O)n1CC 23115568 PSBHWFYDEFMLCE-JTQLQIEISA-N 284.425 3.375 0 50 CGAA CCCC[Sn](CCCC)(OC)OC 170173008 ZXDVQYBUEVYUCG-UHFFFAOYSA-N 295.011 3.322 0 50 CGAA CC(C)=C[C@H]1[C@@H](C(=O)NCc2nc(C)c(C)o2)C1(C)C 119507891 IGMSJDFBCVOYTK-JSGCOSHPSA-N 276.380 3.146 0 50 CGAA C[C@@H]1C[C@H]1C(=O)Nc1ccc(NC[C@H]2CCCO2)c(F)c1 252475336 YOOQDPGPMRLZKZ-RAIGVLPGSA-N 292.354 3.011 0 50 CGAA COc1cccc([C@H](C)N2CC[C@@H](Cc3cnn(C)c3)C2)c1 229859290 SZOCMWIUYGXTKT-GJZGRUSLSA-N 299.418 3.054 0 50 CGAA COc1ccc(CC[C@H](C)NCc2cccnc2)cc1 23283473 YIFUOJKBAHCCEK-AWEZNQCLSA-N 270.376 3.201 0 50 CGAA Cc1ccc(F)c(-c2ncccc2C(=O)N2CCCC2)c1 67833564 VHZLUDZBHGJZSJ-UHFFFAOYSA-N 284.334 3.432 0 50 CGAA O=C(O)c1cc2cc(Br)ccc2c(Cl)n1 125342054 AEFJCOJDNVHAHQ-UHFFFAOYSA-N 286.512 3.349 0 50 CGAA c1ccc(-n2cc(CN3CC[C@H]3c3cccs3)nn2)cc1 72121636 GBBUOXKIJAUBIQ-HNNXBMFYSA-N 296.399 3.276 0 50 CGAA Oc1ccc(CN[C@H]2COc3ccccc3C2)cc1Cl 15075923 HRZXRCGAMFCMCI-CYBMUJFWSA-N 289.762 3.139 0 50 CGAA CC[C@@H]1C(=O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1 36119003 RGNPXEMHSDVXIB-ZETOZRRWSA-N 259.305 3.244 0 50 CGAA COC(=O)[C@@]12CC=CC[C@]1(CC1(C)OCCO1)CCCC2 71786925 AUEPLRPDRYJOBL-SJORKVTESA-N 294.391 3.209 0 50 CGAA Cc1nc(C)c(CC(=O)N2CC[C@H]2c2cccs2)s1 97370331 UHMFUOXGUFAPNR-NSHDSACASA-N 292.429 3.338 0 50 CGAA c1ccc(-c2n[nH]cc2CN2CC(c3cccnc3)C2)cc1 97660352 JNXGDLFHEMFCNR-UHFFFAOYSA-N 290.370 3.071 0 50 CGAA O=C1CSc2ccccc2N1CCCCCF 95358950 SXSMAKNFKCQZIR-UHFFFAOYSA-N 253.342 3.265 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)C1C(C)(C)C1(C)C 230511507 GVQPBVVCBSYTDW-UHFFFAOYSA-N 289.375 3.484 0 50 CGAA Clc1cccc(CN2CC(c3cccnc3)C2)c1 97307173 YWHRMLUJVXTYSA-UHFFFAOYSA-N 258.752 3.334 0 50 CGAA Cc1cc(C(=O)N(C)C/C=C/c2ccccc2)cnc1C 97324042 OXWLNNDDJMOPOY-JXMROGBWSA-N 280.371 3.484 0 50 CGAA CC(C)Oc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96139228 SJDWKVSTCHAIDK-GFCCVEGCSA-N 274.320 3.028 0 50 CGAA CCOC(=O)/C(C)=C\c1ccccc1OC(F)F 252549653 ROGFUZGYVNJANY-HJWRWDBZSA-N 256.248 3.254 0 50 CGAA CC[C@H]1CCCC[C@@H]1OCC(=O)Nc1cnccc1OC 184888916 PYVDSEOMLVQDRO-JSGCOSHPSA-N 292.379 3.014 0 50 CGAA Fc1ccc([C@H]2CCCCN2CCn2cccn2)cc1 267642868 JGZOFAQYUASXPL-MRXNPFEDSA-N 273.355 3.249 0 50 CGAA OCc1ccccc1-c1cccc([C@H]2CCCN2)c1 629740368 DJOTWKGULMMZGQ-QGZVFWFLSA-N 253.345 3.270 0 50 CGAA Cc1cc(NC(=O)N2CCC3(CCO3)CC2)ccc1Cl 299756462 ITFSMQMNUHNDHD-UHFFFAOYSA-N 294.782 3.435 0 50 CGAA OCc1cccc(CN[C@H]2CC3C[C@H]4CC2C[C@@H](C3)C4)c1 828827620 SUQGDGCCQHIOFM-CWBGTKBPSA-N 285.431 3.483 0 50 CGAA COCCOc1cc(Br)ccc1Cl 65337277 OZNVIFVDARUOJN-UHFFFAOYSA-N 265.534 3.128 0 50 CGAA in-vitro COc1ccc(/C=C/CN2CCC[C@@H](c3ncc[nH]3)C2)cc1 670435735 KFGXZNBECYPRDJ-WPTTZPOMSA-N 297.402 3.311 0 50 CGAA CN(C)c1nccc(=N[C@@H](CC2CCC2)c2ccccc2)[nH]1 1875342087 XCLKEBYMZQXQQP-INIZCTEOSA-N 296.418 3.308 0 50 CGAA COc1cc(CNC2([C@@H]3CCCCO3)CC2)cc(F)c1F 1875393286 CQALOCJUSQAREL-AWEZNQCLSA-N 297.345 3.165 0 50 CGAA Cc1nnsc1[C@H](C)NC(=O)c1cccc2ccccc12 1875308306 ZJTCBGWKEOPQSC-JTQLQIEISA-N 297.383 3.491 0 50 CGAA CCN(CC)[C@H]1CCN(c2ccc3ccc(OC)cc3n2)C1 1875358365 SYDJJKOMKLGZPX-HNNXBMFYSA-N 299.418 3.164 0 50 CGAA COc1ccnc(C(=O)Nc2ccc3oc(C)cc3c2)c1 952988202 CABJXMYPBMITHT-UHFFFAOYSA-N 282.299 3.397 0 50 CGAA CC1(C)CCC[C@@](O)(CNCc2nccn2C2CC2)CC1 895699312 LOXUHYFBKYEUHB-KRWDZBQOSA-N 291.439 3.029 0 50 CGAA CC/C(=C\C(=O)N1CC[C@H](N)C[C@H]1C)c1ccc(C)cc1 585086681 TZEUOOXRENWJPS-PBYBUVHISA-N 286.419 3.127 0 50 CGAA O=C(N[C@H]1CC=CCC1)c1cc(F)c(F)cc1Cl 172479342 RTKZSBZLFAPIIR-QMMMGPOBSA-N 271.694 3.457 0 50 CGAA COc1ccc(-c2nnc(N3CCCC[C@H](C)C3)o2)cc1 641498165 XIAHZIWIVAVDOL-LBPRGKRZSA-N 287.363 3.372 0 50 CGAA COc1ccc(Nc2nnc(-c3ccccc3)n2C)cc1 225502706 DNLCTABAEOKYDL-UHFFFAOYSA-N 280.331 3.234 0 50 CGAA Cc1cc(C(=O)N(CC(F)F)c2ccc(F)cc2)no1 193853505 HZIZUQPNLWESQI-UHFFFAOYSA-N 284.237 3.034 0 50 CGAA c1cc(N2CCC3(CC2)OCCc2ccsc23)ccn1 1337654999 LPLRUZKXHWPQOB-UHFFFAOYSA-N 286.400 3.212 0 50 CGAA C[C@@]12C[C@@H]1CN(C1CCN(c3ccccc3F)CC1)C2 1772812335 FYOJCYXXXFOAEV-DYVFJYSZSA-N 274.383 3.136 0 50 CGAA O[C@H]1/C(=C/c2ccc(Cl)cc2Cl)N2CCC1CC2 12956349 XAHDHBCPTITANJ-SVSAJMPUSA-N 284.186 3.421 0 50 CGAA Nc1nc(Cl)cc(NCCC2CCC(F)(F)CC2)n1 1651507480 WZCCISDDBMCDHQ-UHFFFAOYSA-N 290.745 3.340 0 50 CGAA COc1cccc(CCNCc2cccc(F)c2)c1 19721097 BBZAZMJMBMUHKW-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA Cc1cnc2c(cnn2Cc2nc(C3CCCCC3)no2)c1 901912471 YHICNCJBGLOMHC-UHFFFAOYSA-N 297.362 3.219 0 50 CGAA COc1cc(CN2CCCCCCC2)cc(OC)c1O 241253 GJDBORDVUDWGCC-UHFFFAOYSA-N 279.380 3.176 0 50 CGAA C[C@@H](Nc1ccc(C(F)(F)F)cn1)C1CCOCC1 230217469 HFHZFLZYGFTOOQ-SECBINFHSA-N 274.286 3.327 0 50 CGAA COCc1csc(CN[C@H](C)c2cccc(O)c2)c1 657350097 ZWFFRRZEJADYMQ-LLVKDONJSA-N 277.389 3.451 0 50 CGAA CCOc1ccc([C@H](O)Cc2nc3ccccc3n2C)cc1 237951 DTZVVNUSKRWING-QGZVFWFLSA-N 296.370 3.248 0 50 CGAA Cc1onc(C2CC2)c1C(=O)OCC(C1CC1)C1CC1 2325750995 FEPRQNPIRVWGTR-UHFFFAOYSA-N 275.348 3.453 0 50 CGAA CCn1cncc1CN(Cc1cc(F)cc(F)c1)C1CC1 2325809793 NIOFLEABZMVHOX-UHFFFAOYSA-N 291.345 3.346 0 50 CGAA Cc1ccc(-c2ccc3c(c2)NC(=O)CN3C)c(F)c1F 2325823402 RCYGJDMCFJOQFL-UHFFFAOYSA-N 288.297 3.329 0 50 CGAA Cc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1 129338 IJCJUKUXBXHAFB-UHFFFAOYSA-N 254.333 3.313 0 50 CGAA CC1(C)Cc2ccccc2-c2nnc(C(F)(F)F)n21 207732 LNQTTXCPKUJARK-UHFFFAOYSA-N 267.254 3.255 0 50 CGAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1 269951 KJOWHXQBLPMISM-UHFFFAOYSA-N 290.388 3.081 0 50 CGAA CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1 1506277 SCPQPJAGPBUBKV-UHFFFAOYSA-N 291.376 3.313 0 50 CGAA CC(C)(C)c1cc(CNCCO)cc(C(C)(C)C)c1O 2990484 SVERUTBRTXWUPT-UHFFFAOYSA-N 279.424 3.069 0 50 CGAA CC(=O)N[C@H](C)c1nc(-c2ccc(C(C)(C)C)cc2)no1 4998176 LMEWTBNEUJNUQC-SNVBAGLBSA-N 287.363 3.231 0 50 CGAA CCn1c(C)nnc1SCc1ccc(F)cc1 6698518 PJIYUFYAWPIOHD-UHFFFAOYSA-N 251.330 3.038 0 50 CGAA OCCc1nc2ccccc2n1CC1CCCCC1 8786086 GGTAATPJOQVCHU-UHFFFAOYSA-N 258.365 3.151 0 50 CGAA Fc1ccc([C@H](c2ccccc2)N2CCCNCC2)cc1 22099115 JVPHNNVCUIJBGO-SFHVURJKSA-N 284.378 3.210 0 50 CGAA Cc1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c1 100564935 VIEVMJRONBXSCS-STQMWFEESA-N 275.735 3.017 0 50 CGAA O=C(CCN1CCCCCCC1)N1C[C@H]2CC=CC[C@H]2C1 55326075 DOVNRTWHRJBWLE-CALCHBBNSA-N 290.451 3.067 0 50 CGAA CSCCC(=O)NC(C)(C)c1ccc(C)cc1 67966388 ZJZNNMGTZTVTOJ-UHFFFAOYSA-N 251.395 3.099 0 50 CGAA Cc1c(NC(=O)c2ccco2)cccc1NC(=O)C1CC1 36567556 NUYLKSFUKNADCH-UHFFFAOYSA-N 284.315 3.189 0 50 CGAA Cc1nc(CN(C)Cc2csc(-c3ccccc3)n2)c[nH]1 67847208 JVWWHPVANVXSCN-UHFFFAOYSA-N 298.415 3.474 0 50 CGAA COc1ccc(-n2ccnc2-c2ccncc2)c(C)c1 67872134 NUESNRGCHCGPRQ-UHFFFAOYSA-N 265.316 3.251 0 50 CGAA CCc1ccc(OCCCCN2CCSC2)c(OC)c1 31598557 AXYCMYKREQIXNH-UHFFFAOYSA-N 295.448 3.423 0 50 CGAA Cc1nc(Cn2nc(C(F)(F)F)c3cnccc32)oc1C 128429058 SPKQYRIYSUYXFR-UHFFFAOYSA-N 296.252 3.103 0 50 CGAA CC1(C)CC(=O)c2c(-c3ccccc3)nc(=N)sc2C1 72406676 CVNBOBIQEFKCRA-UHFFFAOYSA-N 284.384 3.445 0 50 CGAA CNC(=O)c1cc(-c2ccnc3c2ccn3C)ccc1Cl 72410785 BLGFMXFTWPWAAO-UHFFFAOYSA-N 299.761 3.253 0 50 CGAA c1cncc(CCc2nn3c(C4CCCC4)nnc3s2)c1 71759209 ZBTJRKJZEMQWOX-UHFFFAOYSA-N 299.403 3.024 0 50 CGAA Cc1ccccc1N1CCN(Cc2ccncc2)[C@H](C)C1 72453686 IGDBHRCWCSQGAE-MRXNPFEDSA-N 281.403 3.101 0 50 CGAA CCn1cc(Nc2nc(C)nc3scc(C)c23)cn1 133187963 QFMDNXUYUVETSC-UHFFFAOYSA-N 273.365 3.268 0 50 CGAA C[C@@H]1CCCCN1C[C@H]1CCCN(C2CCC2)C1 245616210 MRFJFBMVMXMZCK-HUUCEWRRSA-N 250.430 3.125 0 50 CGAA O=C(NC[C@H]1CCCOC1)c1cccc(Cl)c1Cl 48659108 FXGPRCJKAIGRJX-SECBINFHSA-N 288.174 3.150 0 50 CGAA COc1ccccc1[C@H]1CC[C@@H](C)CN1C(=O)c1cn[nH]c1 286994001 OOYLECLEDHDNAA-IUODEOHRSA-N 299.374 3.032 0 50 CGAA O=C(NCCc1ccsc1)c1ccnc2ccccc12 193252560 OCIZCNVTUNHLRI-UHFFFAOYSA-N 282.368 3.269 0 50 CGAA COc1ccc(F)cc1C(=O)N1CCC[C@@H](C2CC2)C1 290864101 JVPUBUDVRFUNSZ-GFCCVEGCSA-N 277.339 3.097 0 50 CGAA OCc1c(Cl)ccc(Br)c1Cl 238705790 SHTHSYAQQLJGHM-UHFFFAOYSA-N 255.926 3.248 0 50 CGAA Cc1nc([C@@H](C)N(C)Cc2snnc2C)c(C)s1 244900048 ZVDSJBCUJHKNRV-MRVPVSSYSA-N 282.438 3.113 0 50 CGAA CCOc1cccc(CN(C)Cc2nccn2C2CC2)c1 244873028 WIYJNZGDAZZBQI-UHFFFAOYSA-N 285.391 3.249 0 50 CGAA C[C@@H](Cn1ccnc1)NCC1(c2ccc(Cl)cc2)CC1 534655975 IYKOCAVMAPKRSC-ZDUSSCGKSA-N 289.810 3.246 0 50 CGAA CCNc1ccccc1-c1nc(O)c2ccccc2n1 575473316 YIRPKOZSGZFMAT-UHFFFAOYSA-N 265.316 3.434 0 50 CGAA Cc1ocnc1C(=O)N[C@@H](CC(C)(C)C)c1cccnc1 828215468 OSZQVCMJDQTKQQ-ZDUSSCGKSA-N 287.363 3.285 0 50 CGAA CCCSc1ccc(NC(=O)[C@H]2CCN(C)C2)cc1 822995975 DRZNHAHGMYKNRE-LBPRGKRZSA-N 278.421 3.079 0 50 CGAA O=C1CCCCN1c1cc(Br)ccc1F 65337166 NIQQIWOAWGBHOH-UHFFFAOYSA-N 272.117 3.105 0 50 CGAA in-vitro Cc1ccc(Cn2ccnc2-c2ccccn2)cc1F 1875316695 BIAIWPNOPVAYLG-UHFFFAOYSA-N 267.307 3.441 0 50 CGAA Cc1ccc(Cl)c(OCCOCCNC(C)C)c1 2975011 KDIDWXNOCBJWDA-UHFFFAOYSA-N 271.788 3.042 0 50 CGAA CC(C)c1ccc(-c2cnn(C3(C(=O)O)CC3)c2)cc1 1875279396 ZZNAMQLKIUQWDV-UHFFFAOYSA-N 270.332 3.247 0 50 CGAA CC(C)C1(c2nc(-c3cc4c(nc3O)CCCC4)no2)CC1 1875270426 OHJRMYFEWPJOIR-UHFFFAOYSA-N 299.374 3.404 0 50 CGAA O=C(Nc1ccnn1C1CCC1)[C@@H]1C[C@H]1c1cccc(O)c1 890362095 LQMDSEHPQIPXOM-LSDHHAIUSA-N 297.358 3.056 0 50 CGAA CC(C)(C)C(=O)CSCC(=O)c1ccccc1 585118587 VDDSANBMTRUALW-UHFFFAOYSA-N 250.363 3.218 0 50 CGAA Cc1c(F)cccc1-c1ccc(CNCC2(O)CCC2)o1 225392728 BRVYJTRXMFMUDV-UHFFFAOYSA-N 289.350 3.399 0 50 CGAA CCC(=O)N1CC[C@H](c2nc(-c3cc(C)cc(C)c3)no2)C1 225593957 FUFYBAXKXIMUMZ-ZDUSSCGKSA-N 299.374 3.079 0 50 CGAA Cc1c(NC(=O)[C@H]2CCCO[C@H]2C)cnn1C1CCCC1 192698287 XAPAQKLUIJLMRS-JSGCOSHPSA-N 291.395 3.060 0 50 CGAA CCC[C@]1(c2ccccc2)Nc2ccccc2-c2nnnn21 1614423188 LFXSWIUPYYTRKC-KRWDZBQOSA-N 291.358 3.267 0 50 CGAA Cc1cc(CN2CCC[C@@]3(CCC[C@H]3O)C2)ccc1F 1704357016 AMLGMURQKJAWNT-SJORKVTESA-N 277.383 3.261 0 50 CGAA CCCn1ncc(N[C@@H](C)[C@@H]2CCOC2)c1C1CC1 449416020 QYLJZHLSACVTOK-WCQYABFASA-N 263.385 3.007 0 50 CGAA CC(=O)Oc1ccc2c(c1Br)CCCC2 5014310 MHBJKAQNJHSSQT-UHFFFAOYSA-N 269.138 3.253 0 50 CGAA CC(=O)[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 5495655 GGQKABWCJYUHBI-XJKSGUPXSA-N 298.367 3.207 0 50 CGAA Cc1ccsc1[C@H]1Nc2ccccc2C(=O)N1C 15249408 TTYPXUXQWJOQTE-ZDUSSCGKSA-N 258.346 3.253 0 50 CGAA Cc1cc(OCCOCCn2ccnc2)cc(C(C)C)c1 16192869 OTOVPLZEIMPMPT-UHFFFAOYSA-N 288.391 3.411 0 50 CGAA CC(C)[C@@H]1C=CCN1C(=O)c1ccc(C(F)(F)F)nc1 1857691198 ZSWCVIZZSJKGGP-NSHDSACASA-N 284.281 3.137 0 50 CGAA CN(C)Cc1ccc(-c2cnc3cccc(F)c3c2)nc1 1875243674 RTJZMNWVNYUCDC-UHFFFAOYSA-N 281.334 3.498 0 50 CGAA CC(=O)Nc1ccc(-c2nccc3[nH]ccc23)cc1F 1243662923 VKSZCBXZCIGYSG-UHFFFAOYSA-N 269.279 3.327 0 50 CGAA Cc1nc(C)n(Cc2ncc(-c3cccc(Cl)c3)o2)n1 120326303 PWAQKUOSYCXQJK-UHFFFAOYSA-N 288.738 3.252 0 50 CGAA CC1(C)CN(Cc2ccc3ccncc3c2)C[C@@H]1CC(=O)O 2325788294 WXXXXWCTRJEPMC-INIZCTEOSA-N 298.386 3.168 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@H]3[C@H](C)CCCN23)s1 2325864542 RYIPUCYSWNUQHJ-WXHSDQCUSA-N 277.437 3.177 0 50 CGAA COc1ccc(C(C)=O)cc1CSc1nnc(C)s1 34326 BSQJKIWHYVGCEH-UHFFFAOYSA-N 294.401 3.350 0 50 CGAA O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1 83001 RVRPQUZFIPCUAD-CQSZACIVSA-N 298.367 3.128 0 50 CGAA COc1cccc(NC(=O)CCN2C[C@H](C)C[C@@H](C)C2)c1 176490 QFJXJGIGYUGIJX-ZIAGYGMSSA-N 290.407 3.002 0 50 CGAA COC(=O)c1ccc2c(c1)CN(c1ccc(F)cc1)C2 229124 RGLXVMDWARMCOJ-UHFFFAOYSA-N 271.291 3.133 0 50 CGAA Brc1ccccc1O[C@H]1CCCCO1 400089 PVDAGKNKQFWQDO-NSHDSACASA-N 257.127 3.355 0 50 CGAA COC(=O)c1ccc(NC(=O)N(C)c2ccccc2)cc1 466267 CVTONTUUYRKHBD-UHFFFAOYSA-N 284.315 3.142 0 50 CGAA COc1ccc(C)cc1NC(=O)COc1ccccc1F 3203367 FYKDPJNKPOXXBN-UHFFFAOYSA-N 289.306 3.160 0 50 CGAA CC1=CC[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2C1 100846201 XXDHNSKORHFRAY-RYUDHWBXSA-N 289.762 3.494 0 50 CGAA O=C(Cc1c[nH]c2ncccc12)N1CCC[C@@H]1c1ccco1 120700945 NMDFAGUIKXYVGX-CQSZACIVSA-N 295.342 3.062 0 50 CGAA CC/C=C(\C)[C@@H]1CC(=O)Nc2[nH]nc(-c3ccco3)c21 65503732 QBAQFHXDCMBAMA-CYNRKNSPSA-N 271.320 3.452 0 50 CGAA Cc1cc(C)nc(SC[C@H]2COc3ccccc3O2)n1 76384 FAWUNXVXUNCSCN-GFCCVEGCSA-N 288.372 3.026 0 50 CGAA C[C@@H](C(=O)O)[C@@H](NCc1ccccc1)c1ccccc1 71772769 SPAKTFKLVJTMBS-CZUORRHYSA-N 269.344 3.238 0 50 CGAA COc1ccccc1NC(=O)Cc1ccc(C)cc1C 72442339 ONXMDCNYOFNWKX-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA Cn1ccc2c(-c3nccc(C(F)(F)F)n3)ccnc21 72481625 POGLUNGTZKAOPE-UHFFFAOYSA-N 278.237 3.049 0 50 CGAA CC1=C(C(=O)Nc2ncc(C3CCOCC3)s2)CCC1 333226296 XFGMOQSUOPNPSU-UHFFFAOYSA-N 292.404 3.476 0 50 CGAA Cc1occc1C(=O)Nc1cnn(-c2ccccc2)c1C 129072961 GWGNKBHOTFZPOT-UHFFFAOYSA-N 281.315 3.334 0 50 CGAA O=C(Cn1ccc2ccc(Cl)cc21)Nc1ccccn1 32090359 NXVRPPPHLMIKAA-UHFFFAOYSA-N 285.734 3.328 0 50 CGAA Cc1cc([C@@H]2CCCCN2Cc2cscn2)no1 216017902 ORAMKVFVFYUYKO-ZDUSSCGKSA-N 263.366 3.167 0 50 CGAA COc1nc(C)cc(C)c1Cn1ccnc1-c1ccco1 72410766 TWBFYXGXPPBOCZ-UHFFFAOYSA-N 283.331 3.212 0 50 CGAA O=C(O)[C@H](Cc1ccco1)n1ccnc1-c1ccsc1 72149007 JERCVSBJRIRLOF-LBPRGKRZSA-N 288.328 3.073 0 50 CGAA Cc1csc([C@@H]2CN(c3ccncc3Cl)CCO2)n1 176888965 WGRCBYVRLYJORW-LBPRGKRZSA-N 295.795 3.078 0 50 CGAA CCC(C)(C)c1ccc(C(=O)Nc2nc(C)n(C)n2)cc1 293752213 SOXNXEBYFXTZCZ-UHFFFAOYSA-N 286.379 3.063 0 50 CGAA C[C@H](c1cccc(-c2cn(Cc3ccoc3)nn2)c1)N(C)C 92001425 ZIOXIVPWKQLDTC-CYBMUJFWSA-N 296.374 3.209 0 50 CGAA COc1cc(NC(C)(C)C)c(N)cc1Br 95217881 KDVLRUFTCGEQKF-UHFFFAOYSA-N 273.174 3.250 0 50 CGAA CCCCOc1ccc(C(=O)NC2CC2)c(Cl)c1 184111251 YWIVCWDBJKOMPI-UHFFFAOYSA-N 267.756 3.411 0 50 CGAA CC[C@H](Nc1ccc2ccccc2n1)[C@H]1C[C@H](O)C1 252536927 JUQLFZHKFWXCFJ-IHRRRGAJSA-N 256.349 3.196 0 50 CGAA COc1cncc(COc2cccc(C(C)C)c2)n1 629356154 JISQUASZJJKGJJ-UHFFFAOYSA-N 258.321 3.188 0 50 CGAA COc1ccccc1C1CCN(CCCn2cccn2)CC1 252489998 KHAMDEIWTCNJHS-UHFFFAOYSA-N 299.418 3.161 0 50 CGAA c1ccc2c(c1)CCN(Cc1ccc3c(c1)OCCO3)CC2 533301636 ZEEHMGHIQWSMOO-UHFFFAOYSA-N 295.382 3.059 0 50 CGAA O=C(O)Cc1ccc(Cl)c(Cl)c1OC(F)F 263623544 IKAJEKOYVKQSMZ-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA Clc1ccc(CC2(N[C@H]3CCCOC3)CC2)cc1 534583299 QRDSDIASKPAZQO-AWEZNQCLSA-N 265.784 3.184 0 50 CGAA CC(=O)c1c(C)cc2c3c1C(=O)C(=O)N3C(C)(C)C[C@@H]2C 575473051 AIBLMJQIVJHQEA-VIFPVBQESA-N 285.343 3.013 0 50 CGAA Oc1nc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2ccccc12 685945176 QSMQZOXUVDVHKZ-KBPBESRZSA-N 297.402 3.348 0 50 CGAA CC(C)(C)OC(=O)N1CCCC2(CCC(C(=O)O)CC2)C1 72194335 BNJCUGKGUFDPKL-UHFFFAOYSA-N 297.395 3.279 0 50 CGAA in-vitro CO[C@@H]1CCC[C@H](N[C@@H](C)Cc2cccc(O)c2)CC1 885969463 SWUGSADBYUIXTO-JLJPHGGASA-N 277.408 3.261 0 50 CGAA COC1CCC(N[C@H](C)[C@@H](c2ccccc2)N(C)C)CC1 186319567 WYDAWIFFOIEGQB-LTDKPHRXSA-N 290.451 3.225 0 50 CGAA O[C@@H](c1ccccc1)C1CCN(CC[C@@H]2CCCO2)CC1 170088111 GGCOLRVNUCERRM-ROUUACIJSA-N 289.419 3.001 0 50 CGAA CCN(Cc1ccc(F)c(F)c1)C[C@@H]1CCCN1CC 170599858 UHFYIYVDXMWZEF-AWEZNQCLSA-N 282.378 3.271 0 50 CGAA CC(C)=CCn1cnc2c(-c3ccccc3)nsc2c1=O 671164112 KXAVVEVZYRSZKC-UHFFFAOYSA-N 297.383 3.486 0 50 CGAA CC[C@]1(C)CCC[C@@H]1NCc1ccc(S(C)(=O)=O)cc1 585090414 LNIVRDRYEKANSY-JKSUJKDBSA-N 295.448 3.149 0 50 CGAA O=C(/C=C/c1ccccc1)NCc1ccc(F)cc1 443241 XNRZQATVQKMUIH-DHZHZOJOSA-N 255.292 3.155 0 50 CGAA CCn1nnc(C)c1CN[C@H]1CCc2sc(Cl)cc21 449328271 IXLKBSFQXDBYAJ-JTQLQIEISA-N 296.827 3.098 0 50 CGAA Cc1cc(-c2cccc(C(=O)NC3CC3)c2)c(F)cc1O 1772711853 GJCGIHLCLVMLQQ-UHFFFAOYSA-N 285.318 3.399 0 50 CGAA COc1c(C)cnc(CNc2nc(C)ncc2Cl)c1C 1772702434 SBFPCQWVNQKNAG-UHFFFAOYSA-N 292.770 3.071 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccccn1 13284587 GIOYZIAAMQSKOB-GFCCVEGCSA-N 284.384 3.152 0 50 CGAA Cc1cccc(NS(=O)(=O)Cc2ccc(F)cc2)c1C 16579844 YJSZXIGOHCIHBM-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA Cn1cc([C@@H]2CCCCCN2C(=O)C2CCCCC2)cn1 19290595 HQDZYGHKEKCWOB-INIZCTEOSA-N 289.423 3.444 0 50 CGAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)CCC1CCCC1 1857696887 PPAUZDGBPXMTFQ-UXLLHSPISA-N 279.424 3.109 0 50 CGAA CC[C@H](C)CC(=O)NC1(c2nc(C)cs2)CCOCC1 225635725 NOGRBECSCOGIRH-NSHDSACASA-N 296.436 3.010 0 50 CGAA Cc1cc(C)c2c(c1)CC[C@@H]2NCc1cc(C)[nH]n1 655728497 VQALKXDVGRNSCA-HNNXBMFYSA-N 255.365 3.112 0 50 CGAA CC1(C)CC[C@@H]1C(=O)N1CCCc2ccccc2C1 668402210 JLFIVRLOHOCMMX-OAHLLOKOSA-N 257.377 3.398 0 50 CGAA CCCc1ccc(CN[C@H]2CC[C@H](C(=O)O)CC2)cc1 904027000 RPJMAMADFISERL-WKILWMFISA-N 275.392 3.372 0 50 CGAA CCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 59692 RECWKGFLXTXYQR-UHFFFAOYSA-N 283.327 3.424 0 50 CGAA COc1ccc(CNc2nc3ccccc3n2C)c(OC)c1 524210 GMFBNRRYHPKESJ-UHFFFAOYSA-N 297.358 3.203 0 50 CGAA Cc1ccc(NC(=O)COc2ccccc2C)cc1 38414 ZPJRDZHJFIFIRL-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)N1c1nccs1 41616 XEDNDDVVAADJJG-UHFFFAOYSA-N 280.308 3.097 0 50 CGAA O=[S@](c1ccc2ccccc2c1)N1CCCCC1 70212 DVJMMAKJRFZOML-SFHVURJKSA-N 259.374 3.348 0 50 CGAA CC(C)NC(=O)CSCc1ccc(Cl)cc1 379990 OLYPLKDCKBOJPI-UHFFFAOYSA-N 257.786 3.098 0 50 CGAA CC(C)c1csc2nc3n(c(=O)c12)CCCCC3 477032 YYGVBFMDJVYSDR-UHFFFAOYSA-N 262.378 3.308 0 50 CGAA CCN1CCC(NCc2cccc(Br)c2)CC1 757571 GAGANIRCYYUBLS-UHFFFAOYSA-N 297.240 3.023 0 50 CGAA COC(=O)c1cccc(-c2ocnc2Cc2ccccc2)n1 2356142758 GDTUIYMTGVRQSG-UHFFFAOYSA-N 294.310 3.114 0 50 CGAA Cc1nc2ccccc2c(O)c1CN1CCCCC1 2867973 XHTAAEZHPPFTSB-UHFFFAOYSA-N 256.349 3.235 0 50 CGAA biogenic c1ccc(CNc2n[nH]c(NCc3ccccc3)n2)cc1 2882024 BPKNFUROEZDESW-UHFFFAOYSA-N 279.347 3.029 0 50 CGAA CCCCNC(=O)c1ccc(NC(=O)c2ccccc2)cc1 2890853 ICZLEKHTQRRVHN-UHFFFAOYSA-N 296.370 3.469 0 50 CGAA COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 3287262 GXWOZLUDXOONHR-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA COc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1 4511695 VHDULZHIUVRNFC-UHFFFAOYSA-N 298.327 3.121 0 50 CGAA CC(=O)Nc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1 4814505 IJNSERYIHKKXJF-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA Cc1cc(S(=O)(=O)Nc2ccncc2)c(C)cc1Cl 4970428 LGPGPHUCLUUION-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA COc1cccc(OCCCCNC(C)(C)C)c1 4997383 LZYKTIUAYFBIPQ-UHFFFAOYSA-N 251.370 3.242 0 50 CGAA CC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccccc2)C1=O 6654464 ZMZDHUHMXXALFX-SFHVURJKSA-N 294.354 3.044 0 50 CGAA in-vitro CCc1noc(C)c1C(=O)Nc1ccc(C)c(C)c1 7915227 SHJMZDNCHYKCIG-UHFFFAOYSA-N 258.321 3.415 0 50 CGAA C[C@H](c1ccc(Cl)c(Cl)c1)N1CC[C@@H](C(=O)O)C1 226445110 QSZMNIGHGSIAIU-PSASIEDQSA-N 288.174 3.461 0 50 CGAA CCCCCN1CCC(n2cc(C(C)(C)C)nn2)CC1 55358472 AQSXWHOTRDVKLB-UHFFFAOYSA-N 278.444 3.403 0 50 CGAA Cc1[nH]c2nc3ccccc3n2c(=O)c1Cc1ccccc1 100420905 LXCOLDWZXTUNBL-UHFFFAOYSA-N 289.338 3.075 0 50 CGAA COC1([C@H](C)NCc2scnc2C)CCCCC1 421832777 NAZMYXCIRKOUFH-LBPRGKRZSA-N 268.426 3.279 0 50 CGAA c1cnc(NCC2(N3CCCCC3)CCCCC2)cn1 301055349 CEBNSPDBANSXTF-UHFFFAOYSA-N 274.412 3.077 0 50 CGAA CC[C@H](c1cccnc1)N(C)Cc1ccccc1C(=O)O 67742312 AEFWKOYVFDYMPX-MRXNPFEDSA-N 284.359 3.363 0 50 CGAA Cc1ccc(CN(CCN(C)C)Cc2ccncc2)s1 63869487 QLOYROLJKJXZFX-UHFFFAOYSA-N 289.448 3.015 0 50 CGAA Fc1cccc(Cl)c1-c1nccn1CCc1ncc[nH]1 67473183 ZGFZGVQIOJWFLV-UHFFFAOYSA-N 290.729 3.308 0 50 CGAA O=S(=O)(Cc1ccccc1)c1nc2ccccc2s1 38792076 JOGKYWBQKGULJT-UHFFFAOYSA-N 289.381 3.270 0 50 CGAA Cc1cc(N2CCO[C@@H](c3ccccc3F)C2)ccn1 253419800 AJDWVNFMSMEGGW-MRXNPFEDSA-N 272.323 3.107 0 50 CGAA CC(=O)Nc1ccc(Sc2ccnc(Cl)n2)cc1 4099966 GKRYRPXYRXGSPZ-UHFFFAOYSA-N 279.752 3.240 0 50 CGAA CCSc1ccccc1NC(=O)c1cc(C)n(C)n1 79028079 UDHWSUDPAYMPFT-UHFFFAOYSA-N 275.377 3.093 0 50 CGAA O=C(N[C@H](Cc1ccccc1)C(F)(F)F)[C@@H]1[C@H]2CCC[C@H]21 242242338 XTZGKHXKULKLDI-RQJABVFESA-N 297.320 3.322 0 50 CGAA Cc1nc[nH]c1-c1nccn1-c1cccc2c1CCCC2 72167999 WVWHWWRTJVTSLV-UHFFFAOYSA-N 278.359 3.450 0 50 CGAA Cc1occc1SCc1nnc(C2CCC2)n1C 131476632 NMNUNVHNDCRXAH-UHFFFAOYSA-N 263.366 3.276 0 50 CGAA Cc1c(O)c(C)c2c(C(C)(C)C(=O)O)c[nH]c2c1C 86032641 RLSBYEFCSKYIEL-UHFFFAOYSA-N 261.321 3.161 0 50 CGAA CN(Cc1cc(-c2cccnc2)no1)C(=O)c1ccsc1 82147187 QXIHQAXRUMOVPI-UHFFFAOYSA-N 299.355 3.070 0 50 CGAA COc1nc2ccccc2cc1-c1cc(C(N)=O)ccc1C 426526785 DGEOGYNTVIHUAV-UHFFFAOYSA-N 292.338 3.318 0 50 CGAA COc1ccc(C(N)=O)cc1-c1cccc(Cl)c1 96131891 NJHFNYNOLIKMOQ-UHFFFAOYSA-N 261.708 3.115 0 50 CGAA COC(=O)c1cc(F)cc(-c2ccc(OC)cc2OC)c1 97757089 YQHCXOXGJKGAIA-UHFFFAOYSA-N 290.290 3.297 0 50 CGAA CCN(CC)C(=O)N1CCC[C@H](c2nccn2C(C)C)C1 95352400 FEPYBTIDIGKGGC-AWEZNQCLSA-N 292.427 3.105 0 50 CGAA COC(=O)c1ccc(Br)cc1OCC(C)C 97756833 DLZYFQPIEBOUGI-UHFFFAOYSA-N 287.153 3.271 0 50 CGAA Cc1cccc(O[C@H](C)c2nnc3n2CCCC3)c1C 863967270 PDFPTIGGLRJSCR-CYBMUJFWSA-N 271.364 3.371 0 50 CGAA O=C(C1CC=CC1)N1CC[C@H](c2ccc(F)cc2)C1 268064864 HNBOJGYKUDEHNV-AWEZNQCLSA-N 259.324 3.108 0 50 CGAA COc1cc(Br)c(F)c(Br)c1 263623295 GHELVGCVRPWULB-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA CCc1noc(C)c1CNc1cccc(CO)c1Cl 585137160 KUXANHBBSNAUDN-UHFFFAOYSA-N 280.755 3.303 0 50 CGAA CC[C@@H](C)NC(=O)N(C)Cc1cccc(SC)c1 952972684 UJUJXZBTDPPBEH-LLVKDONJSA-N 266.410 3.348 0 50 CGAA C=CC(=O)Nc1cc(-c2ccco2)nn1C(C)(C)C 1775997952 WAHZBOCRIRHKSG-UHFFFAOYSA-N 259.309 3.023 0 50 CGAA C[C@H]1COc2ccccc2CN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 272984074 QTCXFTLMNHEXTQ-RZLSGREXSA-N 283.371 3.008 0 50 CGAA CC(C)(C)Cc1nc([C@@H]2CC(=O)N(c3ccccc3)C2)no1 273949994 PHVCIQJYJBRERD-GFCCVEGCSA-N 299.374 3.179 0 50 CGAA C[Si](C)(C)c1c(F)c(F)c([Si](C)(C)C)c(F)c1F 169744853 RIGHSQASRZUCPK-UHFFFAOYSA-N 294.440 3.333 0 50 CGAA in-vitro CCN(CC1CC1)C(=O)c1cnc(-c2ccco2)s1 171944721 FUVMTOPFRZEPTG-UHFFFAOYSA-N 276.361 3.275 0 50 CGAA Cc1cc(N2CC[C@@H](Oc3cccc(F)c3)C2)ccn1 302459135 OPQCNCNADGZURT-MRXNPFEDSA-N 272.323 3.187 0 50 CGAA C[C@H](Sc1cc(C(F)(F)F)cc(Cl)n1)C(=O)O 43179066 QOQBZPRBKXNYEU-BYPYZUCNSA-N 285.674 3.319 0 50 CGAA in-vitro O=C(CC[C@@H]1CCCCO1)N1CC[C@H](c2ccccc2)C1 110258426 PDRACUMSFURUON-IRXDYDNUSA-N 287.403 3.352 0 50 CGAA COCCN1CCN(Cc2ccccc2)c2ccccc21 196656934 DORSUSCYKPAJFN-UHFFFAOYSA-N 282.387 3.160 0 50 CGAA COC1(OC)C(Cl)=C(Cl)C(Cl)=C1Cl 1687025 UHSMEJQTFMHABA-UHFFFAOYSA-N 263.935 3.368 0 50 CGAA in-vitro CCCn1cnnc1CN(C)Cc1ccc(SC)cc1 215892780 KBQYOJOCTVSLNN-UHFFFAOYSA-N 290.436 3.042 0 50 CGAA Cc1ccc(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)o1 147489380 HFVPHSYCLCHPED-UHFFFAOYSA-N 279.679 3.192 0 50 CGAA C[C@H](O)CCCN[C@H](C)C1(c2ccccc2)CCC1 1616035954 JYBIIDSPXNVJIN-LSDHHAIUSA-N 261.409 3.247 0 50 CGAA Cc1cccc(CN2CCC(c3ccnc(O)c3)CC2)c1 1772816202 IKZXMYAJGRJRBF-UHFFFAOYSA-N 282.387 3.475 0 50 CGAA C[C@H](NC(=O)CCC1CCCCC1)[C@H]1CCCO1 12383262 SFDKHJVQENOTTA-GXTWGEPZSA-N 253.386 3.031 0 50 CGAA COCC[C@H]1CCCCN1Cc1nc(CCC(C)C)no1 12705274 IKUNDSOSINSDAM-CQSZACIVSA-N 295.427 3.049 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)CSCc2ccccc2)C1 16248107 MQWWOSKEKXNKJG-OKILXGFUSA-N 277.433 3.424 0 50 CGAA CCC(CC)C(=O)N1CCN(Cc2ccc(C)cc2)CC1 16603650 SLYBZNFJPDRLMG-UHFFFAOYSA-N 288.435 3.075 0 50 CGAA Cc1ccc(OCCNC(=O)c2cccs2)c(C)c1 19296249 GZURLCHNVXZQPV-UHFFFAOYSA-N 275.373 3.174 0 50 CGAA Cc1noc(C)c1-c1ccc(-c2ncc(O)cn2)cc1 19635204 FAUGZHOGMCMAIV-UHFFFAOYSA-N 267.288 3.121 0 50 CGAA COc1ccccc1[C@H](C)N(C)Cc1cc(C2CC2)n[nH]1 19866513 SLYCGGDHHBKDJH-LBPRGKRZSA-N 285.391 3.489 0 50 CGAA COc1cccc(/C=C/C(=O)NC2CCCC2)c1Cl 4542755 ZRZFWKCBPBNFNN-MDZDMXLPSA-N 279.767 3.421 0 50 CGAA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1F 4602662 KWHLRZLVGDQLNC-UVTDQMKNSA-N 267.259 3.170 0 50 CGAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnc2ccccc2n1 1857670754 GFIFBKWQJJFGQL-MJBXVCDLSA-N 295.386 3.186 0 50 CGAA C[C@H]1C[C@H](n2ccnc2-c2ccc3ccccc3n2)CCN1 1857697377 SHGTVYDWOKZFAZ-DZGCQCFKSA-N 292.386 3.411 0 50 CGAA COc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O 210306 IGNPPCHTDPKYOJ-UHFFFAOYSA-N 284.340 3.057 0 50 CGAA in-vitro C[C@H](NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1)c1nccn1C 585113889 PUAGTKCRSDKEQC-AGIUHOORSA-N 277.412 3.060 0 50 CGAA Cc1cccc(CN2CCN(Cc3ccccc3)CC2)c1 19537250 IHRCYUMMBFTQHU-UHFFFAOYSA-N 280.415 3.313 0 50 CGAA O=C(Nc1ccc2nccnc2c1)N1CCCCCC1 229184 MJLXKPVMAVOBSK-UHFFFAOYSA-N 270.336 3.038 0 50 CGAA COc1cc(OC)c(NC(=O)c2ccncc2)cc1Cl 342145 SZZMKIHXKJBFCI-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA CCOC(=O)[C@@H]1CCCCN1CCCc1ccccc1 757297 JJLFRYWGPDLMCT-INIZCTEOSA-N 275.392 3.037 0 50 CGAA O=C(O)c1cccnc1CN1CCC[C@@H]1c1ccsc1 652389816 ILDSFNYWSUYJEU-CQSZACIVSA-N 288.372 3.178 0 50 CGAA C/C=C/[C@H]1OC(=O)C2(CCCCC2)C(=O)C1(C)C 85415 GEHMUTZMLAHESF-SOZJPDODSA-N 250.338 3.034 0 50 CGAA FC(F)(F)Cc1ccccc1-c1ncc2c(n1)COC2 2325786503 RAGNTWPQZXELCX-UHFFFAOYSA-N 280.249 3.279 0 50 CGAA Cn1ncc2cc(CO)c(-c3csc(C(F)F)c3)nc21 2325862899 MWABDXOBRMRIQK-UHFFFAOYSA-N 295.314 3.127 0 50 CGAA C[C@H]1CC(CNC(=O)N[C@@H]2C3C[C@@H]4C2[C@@H]4C3)C[C@H](C)C1 2325879712 DVUYXWBLUMMBOY-XZYJLXBMSA-N 276.424 3.012 0 50 CGAA COc1ccccc1CC(=O)N1CCCc2ccccc21 60811 NJCJABZVLYZUGU-UHFFFAOYSA-N 281.355 3.217 0 50 CGAA COc1ccc(OC)c(C(C)=O)c1OCc1ccccc1 81022 DWJHNNBBMSVXCI-UHFFFAOYSA-N 286.327 3.485 0 50 CGAA COc1ccc(CN[C@@H]2CCCC[C@H]2C)c(OC)c1 182885 XQVGEFBUWFDHKZ-IUODEOHRSA-N 263.381 3.372 0 50 CGAA Cc1ccc(OCC(=O)N(C)c2ccccc2)cc1 323458 VWHYNBKIVMKMPL-UHFFFAOYSA-N 255.317 3.037 0 50 CGAA O=C1O[C@H]2c3ccccc3C(=O)N2c2cc(Cl)ccc21 398983 OAZQHTYCEYYVJF-AWEZNQCLSA-N 285.686 3.169 0 50 CGAA Cn1nc(-c2ccccc2)c2nc3ccccc3nc21 540769 KSVFYQHAVVMFSC-UHFFFAOYSA-N 260.300 3.184 0 50 CGAA CCCCN(C)CCC(=O)Nc1ccc(F)c(F)c1 2760465 JTRJXEXEOKPQBR-UHFFFAOYSA-N 270.323 3.025 0 50 CGAA COc1cccc(CCC(=O)NC2CCCC2)c1Cl 4542843 DJQUITVHHIUXOH-UHFFFAOYSA-N 281.783 3.340 0 50 CGAA CN(C)CCOC(=O)Nc1ccc(Cl)cc1Cl 4794882 OMDIGJMWTXLDGB-UHFFFAOYSA-N 277.151 3.104 0 50 CGAA Cc1nc(NC(=O)CC(C)C)ccc1Br 4842398 SFMSDEPDISEHSW-UHFFFAOYSA-N 271.158 3.137 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2CCCCN2C)c(C)c1 4989823 GPIXKRRTWFUPEC-AWEZNQCLSA-N 260.381 3.035 0 50 CGAA Cc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1 6806363 JLIFUBFJQBDGJZ-UHFFFAOYSA-N 297.383 3.172 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2F)c1 7405056 HBGGLAMVURUSAO-UHFFFAOYSA-N 297.326 3.382 0 50 CGAA CO[C@@H](C)C(=O)N1CCc2cc(-c3cccc(F)c3)ccc21 464872524 KBBZDJQJJWHIDP-LBPRGKRZSA-N 299.345 3.417 0 50 CGAA CSc1ncccc1C(=O)N(CC1CC1)C(C)C 67770853 FHYXOFXSRNHCFZ-UHFFFAOYSA-N 264.394 3.064 0 50 CGAA CCOc1ccc([C@@H]2CCCN2c2nnc(C)c(C)n2)cc1 359351560 YMMZYMOBORZHAP-INIZCTEOSA-N 298.390 3.229 0 50 CGAA Cc1c[nH]cc1C(=O)Nc1ccc2oc(C(=O)O)cc2c1 439989084 LHCMANYZAWCGRO-UHFFFAOYSA-N 284.271 3.020 0 50 CGAA CC[C@@H](C)c1ccc(OCCCN2CCN(C)CC2)cc1 20059618 GKPDODWZETYLMS-MRXNPFEDSA-N 290.451 3.216 0 50 CGAA CCc1cc(NC(=O)N2CCC(F)(F)C2)ccc1C 480973235 UFSIMDNTRGYPEA-UHFFFAOYSA-N 268.307 3.430 0 50 CGAA O=S(=O)(c1ccccc1)[C@@H]1CC2CCC1CC2 39274400 IACDGTVKZLAVPK-ORHYLEIMSA-N 250.363 3.039 0 50 CGAA C[C@H](Sc1n[nH]c(-c2cc(F)cc(F)c2)n1)C(C)(C)O 253426610 ZDFFDHRZRKBKDM-ZETCQYMHSA-N 299.346 3.001 0 50 CGAA CC(=O)c1ccc2ncc(Br)cc2c1 32914916 AYEUSAZLYWJBOM-UHFFFAOYSA-N 250.095 3.200 0 50 CGAA N=C(O)[C@@H]1CCC[C@H](C(=O)N(C2CCC2)C2CCC2)C1 329245930 VLFBLKQWBZPYGS-NEPJUHHUSA-N 278.396 3.262 0 50 CGAA CC[C@H](O)Cn1ccnc1-c1ccc(F)cc1Cl 71763337 MXFVDFBNAJWKIV-JTQLQIEISA-N 268.719 3.114 0 50 CGAA CCCn1ncc(CN2CCC[C@@]3(CCCO3)CC2)c1C 215822913 ZDFBGLFOADTADO-QGZVFWFLSA-N 291.439 3.137 0 50 CGAA Cc1csc([C@@H](C)Nc2cc(C)nc3cc(C)nn23)n1 72419033 DCZAXPDQWNFIML-LLVKDONJSA-N 287.392 3.284 0 50 CGAA CCOC(=O)CCCN(C(=O)OC)c1ccc(C)cc1C 214487927 PBSPTSXSDUXMLU-UHFFFAOYSA-N 293.363 3.220 0 50 CGAA c1ccc(CN(CC2=NCCCN2)c2ccccc2)cc1 71772559 DXAKIIFHNBWNCL-UHFFFAOYSA-N 279.387 3.085 0 50 CGAA Fc1cc(Br)cc(CN2CCCC2)c1 86657817 LVBJTJSLKHQJPX-UHFFFAOYSA-N 258.134 3.184 0 50 CGAA Cc1cccc([C@H](NC(=O)c2ccn(C(C)C)n2)C2CC2)n1 426433510 ALFUXFUCRMMNMI-MRXNPFEDSA-N 298.390 3.049 0 50 CGAA C/C(=C\c1cnn(-c2ccccc2)c1)c1cnccn1 180381621 SYDUSRNGPZKNJX-UKTHLTGXSA-N 262.316 3.223 0 50 CGAA CCCN(Cc1ccccc1F)C(=O)NCCOC(C)C 426442974 PESRTSFVHBGRKU-UHFFFAOYSA-N 296.386 3.172 0 50 CGAA Cc1ccc(F)cc1-c1ccc(N2CCSCC2)nn1 97506031 KXMHMVQULRICTM-UHFFFAOYSA-N 289.379 3.144 0 50 CGAA CCSc1cc(C(F)(F)F)cc2ncnc(O)c12 261494745 BUZGKYNKIKDNHD-UHFFFAOYSA-N 274.267 3.466 0 50 CGAA Cc1cc(F)ccc1N1CCC(N2CCSCC2)CC1 952980752 IFHFFDDXCXZDFI-UHFFFAOYSA-N 294.439 3.152 0 50 CGAA c1cc2nonc2cc1CNc1ccc([C@H]2CCOC2)cc1 1308788899 XAMOCAXERWTTBR-AWEZNQCLSA-N 295.342 3.339 0 50 CGAA CC1(c2nc(-c3ccnc(O)c3)no2)CCCCC1 896902345 HQNXVMMZLFNAMO-UHFFFAOYSA-N 259.309 3.059 0 50 CGAA CC(C)=CCC[C@@H](C)N[C@H]1CCCO[C@@H]1c1cnn(C)c1 275530458 LUQQZMWJQLJCBS-HYVNUMGLSA-N 291.439 3.365 0 50 CGAA CC[C@H](S[C@@H](C)c1c(F)cccc1F)C(N)=O 170698181 OUTDJKXNVRKTJW-XVKPBYJWSA-N 259.321 3.023 0 50 CGAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCOC1 170794562 JXZOQDQNYGFZOH-CYBMUJFWSA-N 298.342 3.239 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)no1 280708225 OUDQXXIBMOIWDT-HDJSIYSDSA-N 284.359 3.474 0 50 CGAA O=C(NC(C1CC1)C1CC1)c1cnc(-c2ccncc2)s1 172736944 GFPWBRPXJQXAKD-UHFFFAOYSA-N 299.399 3.124 0 50 CGAA Cc1ccc(CN(C)Cc2nc3ncccc3o2)cc1 225846304 CBOAEONIESORDC-UHFFFAOYSA-N 267.332 3.163 0 50 CGAA CCc1cnc(CNC(=O)N(CC2CCC2)C(C)C)s1 193865135 PIAJNHWODFZYIX-UHFFFAOYSA-N 295.452 3.426 0 50 CGAA COC(=O)Nc1ccc(NC2CCSCC2)cc1F 195558860 ZBACNAYISYNMQW-UHFFFAOYSA-N 284.356 3.312 0 50 CGAA O=C([C@@H]1CCCOC1)N(Cc1ccccc1)c1ccncc1 195555381 GGUXEQNNSMZDAK-MRXNPFEDSA-N 296.370 3.041 0 50 CGAA C[C@@H]1C[C@H](C(=O)N2CC[C@@H](c3ncc[nH]3)C2)CC(C)(C)C1 585130455 QKYVXXDNMPINPC-MCIONIFRSA-N 289.423 3.188 0 50 CGAA O=C1[C@@H]2[C@@H](C[C@H]2c2ccccc2)CN1Cc1ccccc1 585138383 MAXSANMLXOHJCM-OKZBNKHCSA-N 277.367 3.449 0 50 CGAA C[C@H](NCc1ccc(Cl)s1)c1ccnc(O)c1 339459354 MUTHSKGRUSJCRA-QMMMGPOBSA-N 268.769 3.353 0 50 CGAA OCCCCCNc1ccnc2cc(Cl)ccc12 1629357 UISTYWRWUGEAKY-UHFFFAOYSA-N 264.756 3.463 0 50 CGAA O=c1[nH]c(=S)[nH]c2c1C1(CCCC1)Cc1ccccc1-2 5092420 MYMROXFHQLLAIQ-UHFFFAOYSA-N 284.384 3.467 0 50 CGAA O=C(O)[C@H](Br)c1ccc(C(F)(F)F)cc1 165172723 FHNAJANYYJCFOL-SSDOTTSWSA-N 283.043 3.226 0 50 CGAA CCOc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O 100513028 IQWYXBOVYBMVQM-ZIAGYGMSSA-N 299.370 3.321 0 50 CGAA O=C(Nc1ccc(N2CCCCC2)cn1)C(C1CC1)C1CC1 131830879 ZPPPNBIGWGKHQH-UHFFFAOYSA-N 299.418 3.447 0 50 CGAA Cc1cc[nH]c1C(=O)N[C@H](C)Cc1ccccc1Cl 797829995 BJWWJUFKHXZRAX-LLVKDONJSA-N 276.767 3.338 0 50 CGAA C[C@@H]1C[C@@H](NCCC(C)(C)C(=O)O)CC(C)(C)C1 263087011 STNUBUDAFWNOGM-VXGBXAGGSA-N 255.402 3.292 0 50 CGAA O=C(C[C@H]1OCc2ccccc21)Nc1ccccc1 1124222282 ZDSXBDDXJLJNFU-OAHLLOKOSA-N 253.301 3.287 0 50 CGAA COc1ccc(OCC(=O)Nc2c(C)cccc2C)cc1 51200 RDJWJUIPYJFDAT-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1CC(=O)OC12CCCCC2 34608 IEQKPMKBKVGEOG-ZDUSSCGKSA-N 287.359 3.200 0 50 CGAA Cc1cc(C)n2nc(SCc3ccccc3C)nc2n1 217114 PLFRYCGVTVNFNQ-UHFFFAOYSA-N 284.388 3.342 0 50 CGAA c1ccc(N=c2nc(-c3ccnc(C4CC4)c3)o[nH]2)cc1 2325822823 QQRAHHABHMEXGM-UHFFFAOYSA-N 278.315 3.175 0 50 CGAA C1C[C@@H]2C[C@@H]2[C@H](c2nc([C@@H]3CCSC3)no2)C1 2325824848 SWHIDLFGODQGPQ-DBIOUOCHSA-N 250.367 3.194 0 50 CGAA Cc1noc(-c2cncc(-c3ccc(C(C)(C)O)cc3)c2)n1 2325869261 FLXAPHQVOHJBCB-UHFFFAOYSA-N 295.342 3.334 0 50 CGAA O=C(NCCc1ccccc1F)c1ccc2ccccc2n1 38357 AIWUOXFYPSWGCB-UHFFFAOYSA-N 294.329 3.346 0 50 CGAA Cc1ccc(CN2C3=NCCN3c3ccccc32)cc1 182195 SIXHSLJCOHWHSM-UHFFFAOYSA-N 263.344 3.191 0 50 CGAA Cc1ccc(Cc2nc(-c3ccncc3)no2)cc1 472101 MMXGKPKSTJGZOU-UHFFFAOYSA-N 251.289 3.031 0 50 CGAA COc1ccc(CCC(=O)Nc2cccc(C(C)=O)c2)cc1 475838 HSQXFRCNBORCBB-UHFFFAOYSA-N 297.354 3.469 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)NC1CCCC1 474013 ZYTDOHFNEJNKQJ-JTQLQIEISA-N 267.756 3.166 0 50 CGAA Cc1ccc(NC(=S)Nc2cccc(F)c2)nc1 609576 VRDJYYRZWSUJMO-UHFFFAOYSA-N 261.325 3.338 0 50 CGAA COc1ccc(-c2c(C)nn3cccnc23)c2cccnc12 2356155788 MTMYMVRMTNIWNG-UHFFFAOYSA-N 290.326 3.262 0 50 CGAA COc1ccc(Nc2cccc(-n3cccn3)c2)nc1 2356170244 ACHWIRJPDHAJLE-UHFFFAOYSA-N 266.304 3.020 0 50 CGAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)O)c12 4294489 PKSOBKCJQGEUEE-UHFFFAOYSA-N 293.326 3.305 0 50 CGAA C[C@H](NC(=O)CCCc1ccccc1)c1ccncc1 4750582 OBWQSJVHKCHDPD-AWEZNQCLSA-N 268.360 3.282 0 50 CGAA Cc1cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)on1 101637374 DBZSYYLOQIYIIA-ABAIWWIYSA-N 262.353 3.024 0 50 CGAA Cc1cc(N2CCCN(C)CC2)nc2ccc(Cl)cc12 23634571 UFHNKRWHPMOGBP-UHFFFAOYSA-N 289.810 3.339 0 50 CGAA CC[C@H]1CC[C@@H](NC2C[C@@H]3CCC[C@H](C2)N3C)C1 251738378 SYOZACZHKPMCKL-BLNMRFBMSA-N 250.430 3.170 0 50 CGAA Cc1cc(N2CCCC2)n2ncc(-c3ccc(F)cc3)c2n1 21799024 UEOWASANOWRSDH-UHFFFAOYSA-N 296.349 3.444 0 50 CGAA Cn1nccc1NC(=O)c1ccc2c(c1)Cc1ccccc1-2 122930076 RWQLFUBTRZVURX-UHFFFAOYSA-N 289.338 3.244 0 50 CGAA C[C@@H](CCCC(C)(C)O)CC1OCC(C)(C)CO1 4064295 CRRRJJHZFJXPKO-LBPRGKRZSA-N 258.402 3.353 0 50 CGAA biogenic c1ccc([C@@H]2CCCCN2Cc2[nH]nc3c2CCCC3)nc1 32561059 SLOUJXFOPSHHAS-SFHVURJKSA-N 296.418 3.411 0 50 CGAA CC1(C)C(=O)C(=O)O[C@@H]1c1cccc2ccccc12 71781322 JQOFDAZHONAXCF-CQSZACIVSA-N 254.285 3.033 0 50 CGAA Nc1c(-c2ccc(F)cc2)cnn1-c1ccc(F)cc1 215595195 CQZOLLQOSDUENN-UHFFFAOYSA-N 271.270 3.400 0 50 CGAA CN(C(=O)C1(CCF)CC1)c1ccc(-c2ccccc2)nn1 291254370 CHMQMQPGRWOXPP-UHFFFAOYSA-N 299.349 3.246 0 50 CGAA COc1cncc(-c2c(OC)cc(C)cc2OC)c1 426546192 NDOWYRCYEFMLFY-UHFFFAOYSA-N 259.305 3.083 0 50 CGAA CC(C)=CCNC1(c2ccc(F)cc2)CCOCC1 236730727 XYIDJUSUDRQYRQ-UHFFFAOYSA-N 263.356 3.387 0 50 CGAA C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2C[C@H]2c2ccccc2)C1 239222104 UJLGIIZZPPZOGQ-XRGAULLZSA-N 257.377 3.295 0 50 CGAA O=C(NCCCCc1ccccc1)c1ccc2nccn2c1 91665236 YBOTTZPQUFPRPV-UHFFFAOYSA-N 293.370 3.087 0 50 CGAA CNc1cc(C)nc(-c2ccc([C@@H](C)N(C)C)cc2)n1 97243658 QTHDJNYGVKWAKB-GFCCVEGCSA-N 270.380 3.116 0 50 CGAA CCCCCn1c[n+](Cc2cccc(Cl)c2)cn1 252486173 HIJOZBRKDYBWDK-UHFFFAOYSA-N 264.780 3.063 0 50 CGAA CC1CCN(C(=S)c2c[nH]nc2-c2ccccc2)CC1 606422379 SXBPSMYPRODSGX-UHFFFAOYSA-N 285.416 3.484 0 50 CGAA CC(C)c1ccc(CCCN[C@@H]2CCNC(=O)CC2)cc1 634962401 SGCNGWKESAMYNG-KRWDZBQOSA-N 288.435 3.001 0 50 CGAA Cc1ccc(C=O)cc1OS(=O)(=O)CC1CCCCC1 1875387066 MFIRFEAFEBXTQQ-UHFFFAOYSA-N 296.388 3.096 0 50 CGAA O=C(Nc1cc(Cl)ccc1O)c1ccc2ccncc2n1 1875338414 XGKJLINXVVSCJK-UHFFFAOYSA-N 299.717 3.241 0 50 CGAA c1cnc([C@@H]2CCN(Cc3cnc4ccccc4c3)C2)nc1 1560177476 VXOOMGJWVLTDGK-MRXNPFEDSA-N 290.370 3.014 0 50 CGAA CC(C)c1nccc(N2CCC[C@@H]2COC(C)(C)C)n1 895657399 HVYGKZHXBVWFHO-CYBMUJFWSA-N 277.412 3.384 0 50 CGAA C[C@H](NCc1ccc2nc(O)[nH]c2c1)c1cccs1 680351355 ZRQUJJOIYOXVSR-VIFPVBQESA-N 273.361 3.181 0 50 CGAA OCc1cccc(NCc2cc(-c3ccccc3)[nH]n2)c1 170608712 JDJKCWFYOGEZFF-UHFFFAOYSA-N 279.343 3.181 0 50 CGAA C[C@@H](NCc1cncc(F)c1)c1ccc(F)cc1F 170601192 KNDXXGWPHKADKU-SECBINFHSA-N 266.266 3.350 0 50 CGAA COCC1CCN(c2ccnc3cc(F)ccc23)CC1 301303276 YSRSZZCKHBMOPY-UHFFFAOYSA-N 274.339 3.237 0 50 CGAA O=C(N1CCCCCC1)N1CCC([C@H]2CCCCO2)CC1 641754573 MTBQYYPDEWZYEW-MRXNPFEDSA-N 294.439 3.264 0 50 CGAA Cc1cccnc1NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1 193703291 OWFAKYARPHZLOM-UONOGXRCSA-N 285.322 3.207 0 50 CGAA CSCCc1ccc(N[C@@H](C)[C@@H]2CCOC2)cc1 195096999 WSSHJZAAEBDISA-GXTWGEPZSA-N 265.422 3.429 0 50 CGAA O=C(N[C@@H]1COc2ccc(Cl)cc21)[C@@H]1CC12CCC2 675564275 IBTPPTNBBBUBSW-NWDGAFQWSA-N 277.751 3.080 0 50 CGAA CC[C@H]1SCCn2c(-c3ccccc3OC)nnc21 1800409734 KIQLDVPVJOWMAB-GFCCVEGCSA-N 275.377 3.152 0 50 CGAA c1ccc(-n2nccc2-c2nccn2C2CC2)cc1 1875245374 XBXQLUCWBIIRIB-UHFFFAOYSA-N 250.305 3.071 0 50 CGAA Clc1ncc(Br)cc1Br 330754 PYSICVOJSJMFKP-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro CCCCN1C(=O)N[C@H]2C[C@@]1(C)Oc1c(OC)cccc12 1615615397 QLUXRXZAVHSOCS-BLLLJJGKSA-N 290.363 3.060 0 50 CGAA COC(C)(C)c1noc(-c2cc3cc(O)ccc3nc2C)n1 1615614222 OEWXVFKZVIQPPK-UHFFFAOYSA-N 299.330 3.180 0 50 CGAA N=C1NC(=O)/C(=C\c2cccc(Cl)c2Cl)S1 5165840 NREWEALHSNECKR-QPJJXVBHSA-N 273.144 3.132 0 50 CGAA COc1ccc(O)c(-c2nn(C)c3ccc(F)cc23)c1 1772707432 TXULGTOTDSDSDP-UHFFFAOYSA-N 272.279 3.094 0 50 CGAA O=C(Nc1cccc(F)c1)c1cncc(Br)c1 5944333 HRWKXTIGQTTWME-UHFFFAOYSA-N 295.111 3.236 0 50 CGAA COc1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1OC 13130274 OTKNUZGIYOGZFI-UHFFFAOYSA-N 296.326 3.467 0 50 CGAA CCOC(=O)c1sc2cc(C(F)(F)F)cnc2c1N 169811264 ORUKRKABFKJJFR-UHFFFAOYSA-N 290.266 3.074 0 50 CGAA CCN1CC[C@H](n2ccnc2-c2ccc(F)c(F)c2)C1 1857726678 BZCKZNMSYMKPEK-LBPRGKRZSA-N 277.318 3.095 0 50 CGAA c1nc(NC[C@@H]2CCCO2)c2c3c(sc2n1)CCCC3 144677 WPCZJWYGDZBVNM-JTQLQIEISA-N 289.404 3.161 0 50 CGAA COc1cc(C=O)ccc1OCc1ccccc1F 151800 ACPRAZFGKOPTHW-UHFFFAOYSA-N 260.264 3.226 0 50 CGAA in-vitro CCC1(O)CCN(C(=O)c2ccc3ccccc3c2)CC1 266149820 NFIZYTJSYGNTKN-UHFFFAOYSA-N 283.371 3.217 0 50 CGAA CC1(C)C[C@H](O)CCN(c2ncc(C(F)(F)F)s2)C1 296091018 TYWWJSYJKLRBGT-MRVPVSSYSA-N 294.342 3.149 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1CC2CCC1CC2 386758020 GLYISCVUQHYVCK-RTYFJBAXSA-N 264.756 3.500 0 50 CGAA N[C@H]1CCc2c(-c3ccnn3C3CCC3)cccc21 724446592 SKXVWBXBIHIAPY-HNNXBMFYSA-N 253.349 3.221 0 50 CGAA Cc1ncc(CN(C)Cc2cc(C(=O)O)sc2C)s1 400097159 BURSGBSQYXGESS-UHFFFAOYSA-N 296.417 3.152 0 50 CGAA C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=S)N(c1ccccc1)N2 8579421 OVTBSTZJAQXFMX-LRDDRELGSA-N 289.448 3.428 0 50 CGAA CCCCc1nnc2sc(-c3ccccc3)nn12 11277839 BGWLUEFQZGNQGJ-UHFFFAOYSA-N 258.350 3.195 0 50 CGAA COc1ccc(CC(=O)NC2CCCCCC2)cc1OC 121758 QNUDTLRPXOFANU-UHFFFAOYSA-N 291.391 3.085 0 50 CGAA biogenic O=C(O)c1ccncc1-c1nc2ccccc2s1 167344 HVIVGELKTIXVMG-UHFFFAOYSA-N 256.286 3.057 0 50 CGAA COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 311390 HGXZYLPXDVXEKZ-UHFFFAOYSA-N 269.300 3.150 0 50 CGAA C[C@@H](CN(C)C)OC(=O)c1ccc(Cl)cc1Cl 397026 CVCZHQBRAFHFAW-QMMMGPOBSA-N 276.163 3.100 0 50 CGAA Nc1nc2ccc(Cc3nc4ccccc4[nH]3)cc2s1 809908 CRIMBEUYDJAWRB-UHFFFAOYSA-N 280.356 3.346 0 50 CGAA Cc1cc(Cl)cc(Cl)c1OCCOCCN(C)C 2823508 DYVNGQCNSFPQKG-UHFFFAOYSA-N 292.206 3.259 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CCCC[C@H]2C)c1 3086179 CNQMXXKKQVPGIU-LLVKDONJSA-N 260.337 3.296 0 50 CGAA COCCNCCCOc1ccccc1-c1ccccc1 3461003 DNNYAWSUBSZPJZ-UHFFFAOYSA-N 285.387 3.359 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c1C 20278741 BYBWXPODDZLQES-CQSZACIVSA-N 296.370 3.060 0 50 CGAA Cn1ccnc1CN1CCC(Cc2ccccc2F)CC1 20482333 WPJOPRWBKDALOL-UHFFFAOYSA-N 287.382 3.014 0 50 CGAA CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccccc1 145289665 URNODHBNZBHLOE-OAHLLOKOSA-N 270.357 3.446 0 50 CGAA CC(=O)N1N=C(c2cccc(O)c2)C[C@@H]1c1cccc(C)c1 252494139 NMEJNFIGZJLLDO-GOSISDBHSA-N 294.354 3.398 0 50 CGAA O=C(Nc1ccccc1)[C@H]1CCCN(c2ccccc2)C1=O 432062154 KTHMDAWIUPINRT-MRXNPFEDSA-N 294.354 3.068 0 50 CGAA CC(C)(C)Nc1nc(N)c(C(=O)c2ccc(F)cc2)s1 1402582 XJLZXQROLIEISL-UHFFFAOYSA-N 293.367 3.306 0 50 CGAA Cc1ccn2c(C(=O)O)c(-c3ccccc3)nc2c1 2562243 CKYBTUNKLOELPQ-UHFFFAOYSA-N 252.273 3.008 0 50 CGAA COc1cc(C(=O)Nc2cc3n[nH]cc3cc2C)ccc1F 357062729 XIEBTPPMRLDKEZ-UHFFFAOYSA-N 299.305 3.271 0 50 CGAA C[C@@H]1C[C@@H]1c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1 127852796 BOPOGXYKCMZOAC-MFKMUULPSA-N 298.342 3.460 0 50 CGAA Cc1cccc(OC2CN(Cc3ccc(C)o3)C2)c1 72147974 ALRPZXQQWCRRST-UHFFFAOYSA-N 257.333 3.160 0 50 CGAA Cc1ccsc1CN1CCC[C@@H](c2cc[nH]n2)C1 39398746 VGGWLCJRFQGPHH-GFCCVEGCSA-N 261.394 3.159 0 50 CGAA CC(C)c1cc(C(=O)N2CCCCCCC2)on1 72644314 BGPDAHYZHQNDAV-UHFFFAOYSA-N 250.342 3.204 0 50 CGAA CC(=O)O[C@H]1SCC23CC=CCC12CC=CC3 45027663 WEZMRAYRWNYUBI-HSBZDZAISA-N 250.363 3.295 0 50 CGAA O=C(O)[C@H]1[C@H]2CCCC[C@H]2[C@H]2CCCC[C@H]2[C@H]1C(=O)O 45070996 VQJKDKUTKJJQSH-LRRLDJKKSA-N 280.364 3.014 0 50 CGAA CC(C)n1cc(CN2CCOCc3ccccc32)cn1 291543949 LNRLPRWJMBIHAC-UHFFFAOYSA-N 271.364 3.001 0 50 CGAA Cc1ccc(F)cc1-c1ccc2nc(CO)[nH]c2c1 426562790 ARWXYNLEPWPQKS-UHFFFAOYSA-N 256.280 3.170 0 50 CGAA CC(C)COC(=O)[C@@H](c1ccccc1)N1CCCCC1 96026355 GXAYAXUSRVLPOV-MRXNPFEDSA-N 275.392 3.413 0 50 CGAA Cc1cc(C)c2c(N[C@@H]3COC4(CCCC4)C3)ncnc2n1 95388541 RKCRMYOLRSYNBN-ZDUSSCGKSA-N 298.390 3.155 0 50 CGAA O=C([C@H]1CCc2ccccc21)N(Cc1ccncc1)C1CC1 354726688 VCNHLLCOQCVNRM-SFHVURJKSA-N 292.382 3.303 0 50 CGAA O=C(CC1CCCC1)N[C@H](Cn1ccnc1)c1ccccc1 584889278 LIXCKQQADLHQCP-QGZVFWFLSA-N 297.402 3.321 0 50 CGAA CN(Cc1ncon1)C(=O)[C@@H](c1ccccc1)C1CCCC1 670469723 AGTJOKJCIOYHCW-INIZCTEOSA-N 299.374 3.002 0 50 CGAA Cc1ccc(Cl)c(CNCc2c(C)n[nH]c2C)c1F 952976928 YJAVRBZJGSSBID-UHFFFAOYSA-N 281.762 3.417 0 50 CGAA CCNc1cc(CNc2ncnc3scc(C)c23)ccn1 894871987 HVLLLDPEMMGNSD-UHFFFAOYSA-N 299.403 3.439 0 50 CGAA O=C([C@@H]1CCCc2cccnc21)N1CC2(CCCCC2)C1 278432249 OBGGWWYEBWMVRM-OAHLLOKOSA-N 284.403 3.294 0 50 CGAA O=C(O)CN1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 200880069 USLNVDBGRNBIBC-GFCCVEGCSA-N 287.281 3.317 0 50 CGAA O=C(C[C@@H]1OCCc2ccccc21)N[C@]12CCCC[C@H]1C2 634086157 NHWVPRYZJGNTGF-ZVZYQTTQSA-N 285.387 3.139 0 50 CGAA c1cncc([C@@H]2CCN(Cc3cc(-c4ccco4)on3)C2)c1 566853925 WXMJNTNQPHFUJF-CQSZACIVSA-N 295.342 3.319 0 50 CGAA O=C(/C=C/c1ccc(F)cc1)N1CCc2ccccc21 259105 FNYCWDBURDFODF-JXMROGBWSA-N 267.303 3.428 0 50 CGAA COc1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 612004 JWKNCAORWXHFEB-UHFFFAOYSA-N 297.763 3.149 0 50 CGAA CCn1nnc(C)c1CN[C@@H](C)c1cc(C)c(F)c(C)c1 1615572110 QULWXSKKCIHMEQ-LBPRGKRZSA-N 290.386 3.213 0 50 CGAA Nc1ncc(-c2ccc(-c3cccc(O)c3)cc2)[nH]1 1772701091 JEKTVOVRDGJGPY-UHFFFAOYSA-N 251.289 3.032 0 50 CGAA Cc1cccc(C)c1OC[C@@H](O)CN[C@H](C)c1ccccc1 5559754 INACUIBQMCMRKE-AEFFLSMTSA-N 299.414 3.394 0 50 CGAA CCc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)cc1 13331835 QACFCEWQJYSZOI-KGLIPLIRSA-N 275.392 3.275 0 50 CGAA CCCN(CCC)C(=O)c1cccc(NC(=O)CC)c1 14560788 SHLTYXVEOQHVSM-UHFFFAOYSA-N 276.380 3.297 0 50 CGAA CC(C)CCN1CC[C@@H](NC2CCCCC2)CCC1=O 14992878 IHUAAXDVRRRELV-INIZCTEOSA-N 280.456 3.336 0 50 CGAA c1csc(Cc2noc(-c3ncoc3C3CC3)n2)c1 19225233 VLKATGOYMMUVEP-UHFFFAOYSA-N 273.317 3.254 0 50 CGAA C[C@@H](NC1=CC(=O)OC12CCCCC2)c1ccccc1 2473762 LBHFZQDNEVUHGZ-CYBMUJFWSA-N 271.360 3.481 0 50 CGAA O=C(NCCc1ccc(O)cc1)c1ccccc1Cl 405525 FCVUDXFUYWNDPO-UHFFFAOYSA-N 275.735 3.018 0 50 CGAA COc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1 1075644 IAGWNQABJNPMRD-UHFFFAOYSA-N 297.401 3.174 0 50 CGAA O=C1NC[C@H](c2ccccc2)Sc2ccccc21 32254976 AVCFUYURQJNPDN-CQSZACIVSA-N 255.342 3.263 0 50 CGAA O=C(Nc1ccc2c(c1)CCC2)N[C@@H]1CC[C@@H]2CC[C@@H]21 2325843206 YSQYCBCNELNNPG-VBNZEHGJSA-N 270.376 3.485 0 50 CGAA CCc1ccc(-c2csc3ncn(C)c(=O)c23)cc1 149257 MWDCNRXTXOWPMR-UHFFFAOYSA-N 270.357 3.224 0 50 CGAA Cc1ccc(-c2cc(-c3ccccc3)nc(N(C)N)n2)cc1 273024 WYEPBQFKMXRABO-UHFFFAOYSA-N 290.370 3.429 0 50 CGAA O=c1c2cc(Cl)ccc2ncn1Cc1ccccc1F 388859 BTNAEOBYQDDYOZ-UHFFFAOYSA-N 288.709 3.237 0 50 CGAA COc1ccccc1NC(=O)c1ccc(F)cc1C 1063272 UEMVVXZHZJOQQY-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2511106 JSWDSUSIZLJDNQ-UHFFFAOYSA-N 292.200 3.128 0 50 CGAA Cc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1C 2615801 QNYHWHRVEBWHQN-UHFFFAOYSA-N 293.370 3.152 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)NC2CCCC2)cc1C 8480578 WBYGCRRTUJESJM-ZDUSSCGKSA-N 261.365 3.130 0 50 CGAA CC(C)CSc1nnc2c(n1)[nH]c1ccccc12 8828805 QOHQLYRGIAVSEO-UHFFFAOYSA-N 258.350 3.254 0 50 CGAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccncc1 8990766 FVUQVWQOQRXKMA-UHFFFAOYSA-N 299.761 3.189 0 50 CGAA biogenic Cc1ccccc1OCCCN(C)C[C@H]1CCCOC1 107686754 WRHIKDLQQNYBGV-MRXNPFEDSA-N 277.408 3.122 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)Cc2ccc3c(c2)CCO3)c1 55368861 IDOQHOFAEXJVPK-HNNXBMFYSA-N 296.414 3.388 0 50 CGAA O=C(CSc1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101367354 BABOLYHWOYNOEE-SGMGOOAPSA-N 261.390 3.084 0 50 CGAA CCN(C(=O)c1cc(C)oc1-c1ccccc1)[C@H](C)CO 67677720 DSIRTIPSPTZYBJ-GFCCVEGCSA-N 287.359 3.098 0 50 CGAA C[C@@H](C(=O)NC1CCCC1)N(C)C/C=C/c1ccccc1 65369958 ZYVYHHXOYCZHDI-SHQCLWGWSA-N 286.419 3.079 0 50 CGAA Clc1cc(NCc2nccs2)nc2[nH]ccc12 72166072 FIEJGUXVWLVQPA-UHFFFAOYSA-N 264.741 3.285 0 50 CGAA Fc1ccc(N2CCO[C@@H](c3ccc(F)c(F)c3)C2)nc1 253415490 KCLXRZQERQWQRI-CQSZACIVSA-N 294.276 3.077 0 50 CGAA CCCc1noc(Cc2coc(-c3cccs3)n2)n1 253420361 SFLYMBPWELAPGJ-UHFFFAOYSA-N 275.333 3.329 0 50 CGAA CCOC(=O)c1nc(-c2ccc(F)cc2)cs1 35633083 GUUPIAOHATZXPK-UHFFFAOYSA-N 251.282 3.126 0 50 CGAA Cc1ccc(CN(C)Cc2cnc(N3CCCC3)s2)o1 215591278 GCLZHFFZSSLASO-UHFFFAOYSA-N 291.420 3.277 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](C(C)(C)C)[C@@H]1C(=O)O 221035855 QEAUYMGRKFUCBT-WDEREUQCSA-N 285.384 3.133 0 50 CGAA CCc1ccc2occ(C(=O)N(C)[C@@H](C)C(C)(C)O)c2c1 296836561 HWSBHTDQOKUBFI-NSHDSACASA-N 289.375 3.227 0 50 CGAA C=Cc1cccc(CN2CC[C@@](O)(C3CC3)[C@H](C)C2)c1 91724513 MJWCOMJHRMEMOO-KDOFPFPSSA-N 271.404 3.313 0 50 CGAA C[C@@H](c1ccc(-c2nc(C(F)(F)F)nn2C)cc1)N(C)C 426445445 FFBBODNNPKCIIZ-VIFPVBQESA-N 298.312 3.124 0 50 CGAA Cc1nc(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)c(C)s1 97711643 JDHHBYGADLVWEC-VTXSZYRJSA-N 290.432 3.411 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2c(C)noc2C)C1 92061947 FCKUOFPDRVOQPV-QGZVFWFLSA-N 292.423 3.222 0 50 CGAA CCc1nc(Cn2c(C)cc(=O)c3ccccc32)cs1 95380844 NFXYUIBARGKLJZ-UHFFFAOYSA-N 284.384 3.377 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@@H](C(C)C)n2cccc2)cc1 263586985 AQARNRFEAFKFHE-MRXNPFEDSA-N 299.374 3.282 0 50 CGAA CN(C[C@H]1CCCCO1)C(=O)Nc1ccc2cccnc2c1 299785420 ZGJSJMTVAMZYEN-OAHLLOKOSA-N 299.374 3.268 0 50 CGAA C[C@@H](c1nc(-c2ccco2)n[nH]1)N1CCCCCC1 822182696 FNILUNNOCAVIIS-NSHDSACASA-N 260.341 3.002 0 50 CGAA C[C@H]1CCC(=O)N1c1ccc(NC(=O)c2ccoc2)cc1 822376094 MQUKDZQQJWPZKM-NSHDSACASA-N 284.315 3.047 0 50 CGAA COc1ccc(Cn2nc(C(C)C)nc2CSC)cc1 670468937 WVHGMJABKXDOKE-UHFFFAOYSA-N 291.420 3.321 0 50 CGAA CC(C)(C)C[C@H](O)CNCc1cc2c(Cl)nccc2o1 585137340 TWZZKICHDUBPMU-JTQLQIEISA-N 296.798 3.368 0 50 CGAA CC(C)n1cc(NC(=O)[C@H]2CCc3ccccc32)cn1 584366571 WQJBEPVVEUQJRU-HNNXBMFYSA-N 269.348 3.133 0 50 CGAA O=C(O)c1c(Cl)cc(Br)cc1Cl 67802832 SSWALODYSQLVPK-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA in-vitro O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@H]1C2 685965972 KAKTWVYNDZQZCE-GXSJLCMTSA-N 276.279 3.032 0 50 CGAA CO[C@@H]1CCC[C@@H](N[C@H](C)Cc2cccc(O)c2)CC1 885969462 SWUGSADBYUIXTO-FRFSOERESA-N 277.408 3.261 0 50 CGAA Cc1coc(CN[C@@H](c2ccccc2)[C@@H](O)C(C)C)c1 886164165 DINXXOLCJCZOCH-IRXDYDNUSA-N 273.376 3.436 0 50 CGAA C[C@@H](CN(C)c1noc(C(C)(C)C)n1)c1nccs1 302165230 QWFBEUSLECTVCN-VIFPVBQESA-N 280.397 3.064 0 50 CGAA CO[C@H]1CCCC[C@@H]1OC(=O)CC1=CCCCC1 170622414 ICGSKBIQAGFVMO-KBPBESRZSA-N 252.354 3.378 0 50 CGAA CO[C@]1(C)CCCN(c2ncc(C(F)(F)F)s2)C1 280468060 MTOKDBSUNQJQSD-SNVBAGLBSA-N 280.315 3.167 0 50 CGAA Cc1[nH]c2ccccc2c1NC(=O)N1CCSCC1 585114831 BUPCEAYJGOMQLX-UHFFFAOYSA-N 275.377 3.057 0 50 CGAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cc(C)oc1C)C2 1704299157 NIEJXTAHBAREIV-NVXWUHKLSA-N 291.391 3.318 0 50 CGAA CC1(C)C[C@@H]1C(=O)Nc1cccc(OCCF)c1 123833369 IHYNCUZXOKQVGF-GFCCVEGCSA-N 251.301 3.020 0 50 CGAA Cc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)o1 461771 QSWMESJMZAVPMY-ZHACJKMWSA-N 270.332 3.306 0 50 CGAA CC(C)C(=O)N(Cc1nc(-c2cccs2)no1)C(C)C 12381842 ZAJBYJQEDKOVAI-UHFFFAOYSA-N 293.392 3.191 0 50 CGAA O=C(Nc1ccccc1F)C1C[C@@H]2CCC[C@H](C1)C2=O 14134799 WKZLETXVYYACMA-FOSCPWQOSA-N 275.323 3.160 0 50 CGAA CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1)C2 19324745 ZZHQDSWFSXCCDJ-UHFFFAOYSA-N 276.811 3.386 0 50 CGAA Cc1onc(-c2ccc(Cl)cc2F)c1C(=O)O 165643257 FUXMBKYGMROOKR-UHFFFAOYSA-N 255.632 3.141 0 50 CGAA O=C(Cc1ccccc1Cl)NCCc1ccccc1 5557942 KGZSVVAQXSSIOK-UHFFFAOYSA-N 273.763 3.241 0 50 CGAA CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 345493 LGSFCNQOKBXWSV-UHFFFAOYSA-N 281.764 3.165 0 50 CGAA CN(CCc1ccccn1)[C@@H]1CCc2ccccc2C1 757795 UGTTZLWFRZDNMP-GOSISDBHSA-N 266.388 3.113 0 50 CGAA C[C@@H](O)[C@@H]1CCCN(Cc2ccc(Cl)cc2F)C1 225451014 JEKRBCKXLBLLRY-GHMZBOCLSA-N 271.763 3.072 0 50 CGAA Cc1ccc(-c2csc(=NC3CCNCC3)[nH]2)c(C)c1 584294045 AJTJTZMKZOLKPQ-UHFFFAOYSA-N 287.432 3.013 0 50 CGAA C[C@H](NC(=O)c1ccc(F)cc1)c1nc2ccccc2n1C 200715 MBBKJIIKJVWVQS-NSHDSACASA-N 297.333 3.203 0 50 CGAA CC1=C(CCN2CCC(C(N)=O)CC2)C(C)(C)CCC1 213927 PCYJPGPUICFEIH-UHFFFAOYSA-N 278.440 3.100 0 50 CGAA CC(C)(C)c1ccc(OCC(=O)NCc2ccccn2)cc1 259671 DTNWOOQUIUGCEV-UHFFFAOYSA-N 298.386 3.074 0 50 CGAA C[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1 404116 URUDVMKJOXKZHR-LBPRGKRZSA-N 253.301 3.059 0 50 CGAA COc1ccc(C=O)cc1OC(=O)c1ccc(Cl)cc1 566027 XJXMFRWFXNLDFN-UHFFFAOYSA-N 290.702 3.380 0 50 CGAA C[C@@H](CCc1ccccc1)NC[C@@H](O)COc1ccccc1 1901931 UGMRTWWXYQCHGT-FUHWJXTLSA-N 299.414 3.037 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@](O)(CCCN1CCCC1)C2 102191566 RBCFBQRHJBHPCS-UAGQMJEPSA-N 265.441 3.440 0 50 CGAA Cc1c(NC(=O)c2ccc(Cl)cc2Cl)cnn1C 2797777 KSBYGQVLEPLXKH-UHFFFAOYSA-N 284.146 3.288 0 50 CGAA COC(=O)c1ccc(-c2cccc(NC(C)=O)c2)c(C)c1 65404598 WZKMIEQCVCEMSO-UHFFFAOYSA-N 283.327 3.407 0 50 CGAA CCCCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O 100131657 BCIWKHJIHBMKCZ-UHFFFAOYSA-N 270.336 3.105 0 50 CGAA COc1ccc(CC[C@@H](C)N2Cc3ncccc3C2=O)cc1 65408349 QADNJQMPEIATJH-CYBMUJFWSA-N 296.370 3.067 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)N2CCC[C@H](C)C2)c1 10541772 SQTKOGRLMLRLRW-UONOGXRCSA-N 261.365 3.021 0 50 CGAA CCC(=O)Nc1ccc(OC)c(NC(=O)c2ccccc2)c1 10778989 SYEUFXCQZNWNGO-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA Cc1cc(F)ccc1-c1nc(Cc2cccnc2)no1 20538381 LEKLRUJTZVEMLK-UHFFFAOYSA-N 269.279 3.170 0 50 CGAA CCCN(C[C@H]1CCCCO1)C(=O)Nc1cc(C)ccn1 121578221 VZNGJICERUPCAT-CQSZACIVSA-N 291.395 3.203 0 50 CGAA Cc1[nH]c2ccc(C(=O)NC3=N[C@@H](C(C)C)N=N3)cc2c1C 409413999 YFWRZORFLULDTE-CQSZACIVSA-N 297.362 3.318 0 50 CGAA COC1CCN(c2ncnc3ccc(C(C)C)cc23)CC1 328593893 XAIUWTSJGFAONP-UHFFFAOYSA-N 285.391 3.368 0 50 CGAA CO[C@@H]1CCC[C@@H](OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 252517998 WWMKVHIWZBVVKC-VQJWOFKYSA-N 266.381 3.314 0 50 CGAA CO[C@@H]1CCN(Cc2cccc(-c3ccc(C)o3)c2)C1 215524851 ZXLUZXMBKARDTC-MRXNPFEDSA-N 271.360 3.476 0 50 CGAA O=C(Nc1nc2ccccc2n1C1CCCC1)c1ccon1 133842015 SXGYQTOITVUBET-UHFFFAOYSA-N 296.330 3.392 0 50 CGAA CCCCN1CCC[C@H](Cn2cc(C3CCCC3)nn2)C1 48214331 AHPNKXOAXGGJDG-HNNXBMFYSA-N 290.455 3.448 0 50 CGAA Clc1cccc(CNc2ncnc3c2ncn3C2CC2)c1 292375288 GUHGUJGJBYQWQW-UHFFFAOYSA-N 299.765 3.427 0 50 CGAA CC(C)n1ccnc1C1CCN(C(=O)c2ccccc2)CC1 91691721 GAIFDIHOPYVVQR-UHFFFAOYSA-N 297.402 3.484 0 50 CGAA Fc1c(Br)cc2[nH]cnc2c1C(F)(F)F 242463768 DKNJWBPRCMMMNZ-UHFFFAOYSA-N 283.022 3.483 0 50 CGAA Nc1c(C(=O)O)sc2cccc(C(F)(F)F)c12 261507359 HSRDUZIXWSRPGX-UHFFFAOYSA-N 261.224 3.201 0 50 CGAA CCC[C@@H]1C=CCN1Cc1cc(OC)ccc1-n1cccn1 822804631 TZBOVGWKVGTWDF-MRXNPFEDSA-N 297.402 3.421 0 50 CGAA CC[C@@H](c1nc(C2(c3ccccc3)CC2)n[nH]1)n1cccn1 822673451 KBBJWGSWJPLYBA-AWEZNQCLSA-N 293.374 3.081 0 50 CGAA C[C@H]([C@H]1Cc2ccccc21)N(C)c1ncnc2[nH]ccc12 1875267576 RARINMDGOVSSOD-IAQYHMDHSA-N 278.359 3.123 0 50 CGAA COc1ccc2nccc(N3CCC[C@@H]4C[C@H]43)c2c1 1875328330 LTACRYJEQPFZGA-BDJLRTHQSA-N 254.333 3.232 0 50 CGAA Cc1[nH]nc(CNCCCc2ccccc2F)c1Cl 952988688 KJKFIKJOZCFNAP-UHFFFAOYSA-N 281.762 3.233 0 50 CGAA COCC1(N(C)C(=O)[C@@H](C)Sc2ccc(C)cc2)CC1 952980293 JYOSHXXIIRDEDU-CYBMUJFWSA-N 293.432 3.113 0 50 CGAA CCN(CCn1cccn1)Cc1cccc(Cl)c1F 1137962553 PDAKDHRARBZADY-UHFFFAOYSA-N 281.762 3.198 0 50 CGAA CO[C@@H](C)c1noc(CN2CCC[C@H]2c2cccs2)n1 245477621 UOHFECTUGTUOKC-QWRGUYRKSA-N 293.392 3.176 0 50 CGAA COc1cc(OC)cc(OC(=O)N2CCc3ccccc32)c1 170606670 AMPBUNZVCYIAEH-UHFFFAOYSA-N 299.326 3.265 0 50 CGAA Cc1cccc([C@H](C)N(C)Cc2nnc3ccccn23)c1 584907814 ONLZICIQPILRAA-AWEZNQCLSA-N 280.375 3.231 0 50 CGAA CO[C@@H]1CC[C@@H](NC(=O)Nc2cc(C)cc3cccnc23)C1 189756509 OLPKQQXRZAENLQ-ZIAGYGMSSA-N 299.374 3.232 0 50 CGAA Cc1oc(C)c(C(=O)Nc2n[nH]c3cc(F)ccc23)c1C 682822827 UNLFQVPMWUNCBO-UHFFFAOYSA-N 287.294 3.473 0 50 CGAA CCCCCCNS(=O)(=O)Cc1cccc(Cl)c1 225832428 YXWFEJJMZCGMHY-UHFFFAOYSA-N 289.828 3.340 0 50 CGAA COc1cccc(Cl)c1CNC(=O)c1scnc1C 191871202 PBLGPJLLCKFJBL-UHFFFAOYSA-N 296.779 3.044 0 50 CGAA CN(CCCn1ccnc1)Cc1cc2cc(F)ccc2[nH]1 1506409993 BYDSQRGDAPTXOM-UHFFFAOYSA-N 286.354 3.026 0 50 CGAA CCOC1CC(CC(=O)NCc2ccc3ccccc3n2)C1 1615582509 VLZNSDCWHGUTPN-UHFFFAOYSA-N 298.386 3.056 0 50 CGAA CCCCNCCOCCOc1ccc(CC)cc1 5042537 PDMDNBVNEQZILR-UHFFFAOYSA-N 265.397 3.034 0 50 CGAA O=C(c1ccccc1)[C@H](c1ccccc1)n1ccccc1=O 5486345 BOUNCZHOQAMCNS-SFHVURJKSA-N 289.334 3.321 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 5547155 UQTOOKIRAKUUNN-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CCCCn1c(CCNC(=O)C(C)C)nc2ccccc21 12438221 PTVMSOJBRPLXFC-UHFFFAOYSA-N 287.407 3.151 0 50 CGAA COc1cc(OC)cc(C(=O)NCCCc2ccccc2)c1 2746007 HCDCWAMANNQWOI-UHFFFAOYSA-N 299.370 3.066 0 50 CGAA O[C@H]1CCCCCC[C@@H]1Nc1ncnc2sccc12 1857670986 KMSPXKVHSAPVIQ-RYUDHWBXSA-N 277.393 3.187 0 50 CGAA CCCCn1nc(C)nc1Cc1ccc2nc(C)[nH]c2c1 1857672497 DJUSJQHRAFOGPM-UHFFFAOYSA-N 283.379 3.162 0 50 CGAA CCc1ccc(CN2C[C@H](c3ccccc3)[C@@H](C(=O)O)C2)o1 252370566 YGEBEHWLSLXQJY-SJORKVTESA-N 299.370 3.142 0 50 CGAA CC[C@H]1CCCCCN1CCn1cnc2ccccc2c1=O 150740509 UUQPIEGETDFCPB-HNNXBMFYSA-N 299.418 3.051 0 50 CGAA C[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)O)C1 226446228 GHZVTMQTPHETSA-MWLCHTKSSA-N 287.281 3.173 0 50 CGAA Cc1ccc(C)c(O[C@@H](C)C(=O)N2CCCCCC2)c1 13710317 REPSYJXGAVPKLW-HNNXBMFYSA-N 275.392 3.473 0 50 CGAA c1ccc(CCN2CCC[C@@H]2c2ccccn2)cc1 72162935 ZOQRWXNQTTZXQS-QGZVFWFLSA-N 252.361 3.461 0 50 CGAA Cc1nc2cc(CCc3ccon3)ccc2n1C1CC1 2325871269 FVJBKQWYSIAFRK-UHFFFAOYSA-N 267.332 3.453 0 50 CGAA Cc1cccc([C@H](O)C(=O)N[C@@H]2CC[C@H](C)C[C@@H]2C)c1F 2325875134 HQICCUPUIFTPSN-JPYFCXBMSA-N 293.382 3.108 0 50 CGAA O=C(COc1cccc(Cl)c1)NC1CCCCC1 94064 SFEPGENKHXTUPY-UHFFFAOYSA-N 267.756 3.168 0 50 CGAA CCCC(=O)Nc1ccc(NC(=O)c2cccnc2)cc1 303011 GWXOJNDIEJTKRK-UHFFFAOYSA-N 283.331 3.073 0 50 CGAA Cc1ccc2cccc(OC(=O)N3CCCC3)c2n1 610520 LQSJSSOZOSLORG-UHFFFAOYSA-N 256.305 3.138 0 50 CGAA CC(=O)Nc1ccc(Br)cc1Br 399384 AIDNLFKPDZOXHF-UHFFFAOYSA-N 292.958 3.170 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)Cc1cccs1 1055554 UNMIKNKEZHVKGA-NSHDSACASA-N 257.358 3.268 0 50 CGAA COC[C@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 1456055 YAUOLXAXLZBWKJ-ZDUSSCGKSA-N 269.344 3.118 0 50 CGAA O=C(CCCOc1ccccc1)Nc1ccc2c(c1)OCO2 1779437 LBSVRIGYGHSSBP-UHFFFAOYSA-N 299.326 3.213 0 50 CGAA CCCC[n+]1cc(-c2ccccc2)nc(N2CCCCC2)n1 1791608 VSVKQWDXHFYGHQ-UHFFFAOYSA-N 297.426 3.222 0 50 CGAA COc1ccc(OC)c(NC(=O)CCc2ccccc2)c1 2553344 LFAIOQIJRNRAIK-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA O=C(NCc1cccc2ncsc12)c1ccc(Cl)o1 2356157401 IZHODIZHZNPQMU-UHFFFAOYSA-N 292.747 3.473 0 50 CGAA O=C(CN1C2=NCCCN2c2ccccc21)c1cccs1 6457524 ZRHQVYMRGGKRQO-UHFFFAOYSA-N 297.383 3.017 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2COc3ccccc3C2)c(C)c1 8112698 PMDRFMMRAWTOAQ-HNNXBMFYSA-N 281.355 3.493 0 50 CGAA Oc1ccc(-c2n[nH]cc2-c2ccccc2)c(O)c1 8995112 AKEFWJSSHVZSBL-UHFFFAOYSA-N 252.273 3.155 0 50 CGAA CCc1[nH]ccc1C(=O)Nc1ccc(-n2ccnc2)cc1 349315929 AMGUHAQZHHPZGU-UHFFFAOYSA-N 280.331 3.015 0 50 CGAA Cn1nc(-c2ccccn2)c2[nH]c(-c3ccsc3)nc21 23192881 QNWLSQBSLWSIJB-UHFFFAOYSA-N 281.344 3.087 0 50 CGAA CN(C)c1ccc(NC(=O)C2(C)CC2)cc1Cl 128987625 ODJAYRPZZIRRLA-UHFFFAOYSA-N 252.745 3.145 0 50 CGAA Cc1ccc(CNc2ncccc2-c2nc(C)no2)cc1 35476163 RHFUSJFBOJTUEL-UHFFFAOYSA-N 280.331 3.361 0 50 CGAA O=C(O)CCCCCNc1ncnc2c1oc1ccccc12 2434623 BQALBOOLROEYCP-UHFFFAOYSA-N 299.330 3.433 0 50 CGAA Cc1ccc(-c2ccc(CN3CCC[C@H](CO)C3)cc2)o1 215253916 ONJRXVDAGXTDOG-INIZCTEOSA-N 285.387 3.459 0 50 CGAA Cc1nccn1CCCN1CCc2c([nH]c3ccccc23)C1 127617714 WHPRCXFZLPWSBM-UHFFFAOYSA-N 294.402 3.121 0 50 CGAA Cn1cc2c(n1)CCC[C@@H]2NC1CCC2(CC1)CC2 334226302 ZNUMKRCPVUBXON-AWEZNQCLSA-N 259.397 3.110 0 50 CGAA CC(C)(C)[C@@H](Cn1ccnc1)NC1Cc2ccccc2C1 37156797 IQMJACVRPBEKJS-QGZVFWFLSA-N 283.419 3.055 0 50 CGAA CCN1CC[C@@H]([C@](CC)(OC(C)=O)c2ccccc2)C1 71772234 WRNWVPCVFAXKQV-IAGOWNOFSA-N 275.392 3.197 0 50 CGAA CC(C)n1cc(C(=O)N2CCCC[C@@H]2c2ccccn2)cn1 77407310 GHPDEADHNLIKHX-MRXNPFEDSA-N 298.390 3.226 0 50 CGAA c1ccc([C@H]2CCCN(Cc3ncc[nH]3)CC2)cc1 97505496 HHQBXPNCILIPHR-HNNXBMFYSA-N 255.365 3.179 0 50 CGAA Cc1ccc2c(c1)cc(-c1nc([C@H]3CCOC3)no1)n2C 96148845 CUKQLPHERSUHDW-NSHDSACASA-N 283.331 3.041 0 50 CGAA O=C1C[C@@H](Cc2ccccc2)CN1CCCC(F)(F)F 95524564 NEIYPOWDSVSWBH-CYBMUJFWSA-N 285.309 3.420 0 50 CGAA CC(C)c1nnc(N2CCCC3(CCNCC3)CC2)s1 534643483 AALQSXVMROFZOB-UHFFFAOYSA-N 294.468 3.022 0 50 CGAA CCn1c(C)cc2cc(NC(=O)c3ccno3)ccc21 823582655 WGPHKCNHLULYLT-UHFFFAOYSA-N 269.304 3.210 0 50 CGAA C=CC(=O)N1CCCC[C@H]1Cc1ccccc1Cl 888098605 LVIIMJDKNNTXGR-ZDUSSCGKSA-N 263.768 3.450 0 50 CGAA CC[C@@H](C)N1CCN(Cc2cccc(Cl)c2)CC1 19367331 RACYVLBFNZFEKP-CYBMUJFWSA-N 266.816 3.256 0 50 CGAA CCc1ccccc1O[C@@H](C)C(=O)N1CCCCC1 20046075 BGTTXFCNTCXZGV-ZDUSSCGKSA-N 261.365 3.029 0 50 CGAA CCN(CCCC(=O)O)Cc1ccc(Cl)s1 116341148 UHDVFLYVXYRTQU-UHFFFAOYSA-N 261.774 3.088 0 50 CGAA CCC[C@H](NC[C@@]1(O)CCSC1)c1ccsc1 187745021 NEOXDTAFYKTDFX-STQMWFEESA-N 271.451 3.047 0 50 CGAA COc1ccc(CSCc2nccc(N)n2)cc1Cl 188667754 QUIPRXRQYKGMRX-UHFFFAOYSA-N 295.795 3.154 0 50 CGAA CC[C@H](NC(=O)N1CCC[C@@]1(CC)CO)c1cccs1 190602346 KALNUDWUADMQIL-WFASDCNBSA-N 296.436 3.146 0 50 CGAA C[C@@H](NC(=O)CC(=O)O)c1ccccc1Oc1ccccc1 737677882 YYERWHDZDXGYFN-GFCCVEGCSA-N 299.326 3.131 0 50 CGAA OCCN(Cc1ccc(Oc2ccccc2)o1)CC(F)F 193023469 BWZBBGVBFUUCHJ-UHFFFAOYSA-N 297.301 3.131 0 50 CGAA Cc1cc(C)c(C(=O)N(C)Cc2cccc(O)c2)cc1C=O 793650062 ODLTYXMOGBXCQZ-UHFFFAOYSA-N 297.354 3.094 0 50 CGAA O=C(NC1CCCC1)c1cnc(Cl)c(Cl)c1 15593365 PQSSSTFTXAYSTD-UHFFFAOYSA-N 259.136 3.061 0 50 CGAA in-vitro CCn1c(C)cc(/C=C2/SC(=S)N=C2O)c1C 1135622 GGVNEIPBUXHWIQ-UXBLZVDNSA-N 266.391 3.454 0 50 CGAA CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 455141 IDNSKXPYNQBCAP-UHFFFAOYSA-N 293.326 3.111 0 50 CGAA O=C(COc1ccccc1Cl)Nc1ccc(Cl)cn1 455387 MLWAGZDETKOBEW-UHFFFAOYSA-N 297.141 3.406 0 50 CGAA Cc1ccc(S[C@@H](C)C(=O)NCc2ccco2)cc1 479656 LECCDGOFVJOXOM-LBPRGKRZSA-N 275.373 3.385 0 50 CGAA Cc1nc(N)ccc1-c1ccc(O)c(OC(F)(F)F)c1 1772710978 QTXLCXAPCSQHFC-UHFFFAOYSA-N 284.237 3.243 0 50 CGAA CCSCc1nnc2sc(-c3cccc(C)c3)nn12 1772491378 JFBOWPSPJJHECX-UHFFFAOYSA-N 290.417 3.414 0 50 CGAA CCCCc1nnc2sc(COc3ccccc3)nn12 11278134 RAMVFIARKNDXND-UHFFFAOYSA-N 288.376 3.107 0 50 CGAA CC(C)(C)NC[C@@H](O)COC1CCC(C(C)(C)C)CC1 13302845 JDRMHRUCDHAVRN-SHARSMKWSA-N 285.472 3.357 0 50 CGAA c1ccc2[nH]c([C@@H]3CCCN(C[C@@H]4CCCCO4)C3)nc2c1 19742163 RXVGRERLHAGWCA-CABCVRRESA-N 299.418 3.311 0 50 CGAA COc1ccc([C@@H](C)NC(=O)c2cc(C)oc2C)cc1 6741934 ZLSGYGWOFDOOFO-LLVKDONJSA-N 273.332 3.396 0 50 CGAA CCCNC(=O)c1cccc(OCCOc2ccccc2)c1 6747442 WPPDGKHVAUXOSX-UHFFFAOYSA-N 299.370 3.284 0 50 CGAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 3633910 GSYROOOESFMPAZ-MRVPVSSYSA-N 280.393 3.283 0 50 CGAA aggregator C[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccncc1 7184006 LYNOJCPEPOIVIV-SNVBAGLBSA-N 292.741 3.294 0 50 CGAA Cc1c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)nc2ccccn12 1857699964 GPOXVZQFAHHJQJ-GJZGRUSLSA-N 297.402 3.295 0 50 CGAA COC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 4056173 SKFXZHGCUKGGBZ-LBPRGKRZSA-N 256.301 3.294 0 50 CGAA C/C(NC(C)(C)C)=C1/N=C(c2ccc(Cl)cc2)OC1=O 6492634 OAWBRWNXYCQGHX-XFXZXTDPSA-N 292.766 3.263 0 50 CGAA COc1cccc(CN2CCC[C@H]2c2ccncc2)c1 125519148 RHWVCWYURZNZNS-KRWDZBQOSA-N 268.360 3.427 0 50 CGAA CCc1cc(NC(=O)[C@@H]2CC[C@@H](C3CC3)N2)ccc1C 407281204 UKXFZTUAIXZKEF-HOTGVXAUSA-N 272.392 3.027 0 50 CGAA FC1(F)C[C@H]1CCN1CCCN(c2ccccc2)CC1 670438612 RNAKISIABBDHMG-CQSZACIVSA-N 280.362 3.244 0 50 CGAA COc1ccc(C(=O)N[C@H](C)Cc2ccccc2)cc1OC 272595 OVZUHQFHUIWDGD-CYBMUJFWSA-N 299.370 3.065 0 50 CGAA O=Cc1cccn1-c1ncnc2sc3c(c12)CCCC3 333910 YHJPRTPAHNTDKX-UHFFFAOYSA-N 283.356 3.173 0 50 CGAA COc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 361998 ZVBNMKMNIKGGTN-LBPRGKRZSA-N 271.316 3.101 0 50 CGAA COC(=O)c1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 432452 PIBDUHIDNRIDMW-OAHLLOKOSA-N 298.367 3.170 0 50 CGAA C[C@@H]1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32 2210094 MFSLIBUEKHTVDK-LLVKDONJSA-N 269.344 3.426 0 50 CGAA biogenic CC1=C[C@H](C)[C@H](COC(=O)CN2CCCCC2)[C@@H](C)C1 4031310 UUJZAPVGHSXVSM-JYJNAYRXSA-N 279.424 3.254 0 50 CGAA CCOc1ccc(NC(=O)CC[C@@H](C(=O)O)C(C)C)cc1 4824018 PXOLBJWQAHAWHY-CQSZACIVSA-N 293.363 3.161 0 50 CGAA COc1ccc(C[C@H]2C(=O)N(C)c3ccccc32)cc1OC 101016268 XCRKVRCRSUCKPC-CQSZACIVSA-N 297.354 3.007 0 50 CGAA Nc1nn(C(=O)[C@H]2C[C@@H]2c2ccccc2)c2ccccc12 252490975 LGVOLYKDNGKQIJ-KGLIPLIRSA-N 277.327 3.062 0 50 CGAA Cc1ccsc1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 374999 YUWFAUYKYBSXMY-JTQLQIEISA-N 289.356 3.276 0 50 CGAA CC(C)[C@H]1N(C(=O)CCc2cncc(F)c2)CC12CCC2 359183707 QNPMEDMGROQXGV-MRXNPFEDSA-N 290.382 3.190 0 50 CGAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1ccco1 35255611 GIMWLSQZPWBIHS-NSHDSACASA-N 274.320 3.116 0 50 CGAA C[C@H]1CCCCN1C(=S)NCc1ccc(F)cc1 7351892 OAYJPHYZAQZUGR-NSHDSACASA-N 266.385 3.075 0 50 CGAA Cc1cnc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cn1 77357683 LRJWPLLFVXIWEJ-INIZCTEOSA-N 299.349 3.292 0 50 CGAA CC(C)CCN1C(=O)CC[C@H]2CN(C3CC=CC3)CC[C@H]21 72477821 PUUHAWHBVPVDMP-DOTOQJQBSA-N 290.451 3.064 0 50 CGAA CCC(CC)CNC1(CN2CCOCC2)CCCCC1 32529682 DCYXDZFKFAEUPG-UHFFFAOYSA-N 282.472 3.047 0 50 CGAA Cc1ccnc(C(=O)N2CC3(CCCCC3)[C@H]2C(C)C)n1 334613577 IUOSOEJIYJKYFR-CQSZACIVSA-N 287.407 3.216 0 50 CGAA CCOC(=O)c1sc2nc3ccccc3n2c1C 39202122 DFYCUZFAWUPQHB-UHFFFAOYSA-N 260.318 3.034 0 50 CGAA O=C(Nc1ccccn1)N1CCC[C@@H](Nc2ccccc2)C1 131815121 MLYIXEAZJYVWKC-OAHLLOKOSA-N 296.374 3.190 0 50 CGAA c1cn(CC2CC2)c(C2CCN(CC3CCC3)CC2)n1 82086744 BCGVEJNUQQNUOK-UHFFFAOYSA-N 273.424 3.273 0 50 CGAA COc1ccc(CO[C@H]2CCC=CCCC2=O)cc1 43199238 NKXFBTPDUMONMB-INIZCTEOSA-N 260.333 3.280 0 50 CGAA Cc1ccc([C@@H]2C[C@@H]2c2nc([C@@H]3CCOC3)no2)s1 161975087 XTGTURYYIHWMLR-MXWKQRLJSA-N 276.361 3.215 0 50 CGAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cnn(C)c2)C1 91462022 LMWIJKIHEZIYMB-QGZVFWFLSA-N 289.423 3.295 0 50 CGAA Cc1nnc(-c2cccc(-c3cccc(N)c3)c2)o1 96148647 WRINMOZHGZWEFM-UHFFFAOYSA-N 251.289 3.294 0 50 CGAA CO[C@H]1CC[C@@]2(OC)CCN(Cc3sccc3C)[C@H]2C1 299771803 VBNUNEAWAUOVDA-CWRNSKLLSA-N 295.448 3.215 0 50 CGAA CC(C)C[N@]1C[C@H]1COc1ccccc1C(C)(C)CCO 1875381540 YDSNKCQUQWBDIY-HNAYVOBHSA-N 291.435 3.066 0 50 CGAA C/C(=C\c1ccccc1)CN1C[C@@H](C)C(O)[C@H](C)C1 1875267708 TYSCIICLQNVHQY-IVBVFNMWSA-N 259.393 3.039 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)c1ccc3nncn3c1)C2 170613367 YWYKZYZMFVXPST-AHIWAGSCSA-N 299.374 3.101 0 50 CGAA CCc1noc(C)c1COc1ccc(F)cc1C=O 585137071 GNVODHQZRNUJIE-UHFFFAOYSA-N 263.268 3.076 0 50 CGAA Cc1nnc([C@@H](C)Oc2ccc3ccc(=O)oc3c2)s1 225827253 VIPYASJPKGRAJR-MRVPVSSYSA-N 288.328 3.093 0 50 CGAA CC[C@H](Nc1cccc(N2CCOCC2)c1)c1ccncc1 556412893 MTOWZQSIOPZHBP-SFHVURJKSA-N 297.402 3.481 0 50 CGAA COc1cccc2c1CC[C@@H](N[C@@H](C)c1cccnc1)C2 192437985 RSFDQLCZLKBDFR-XJKSGUPXSA-N 282.387 3.298 0 50 CGAA COc1cc(CN[C@H]2COc3ccccc3C2)ccc1C 194269907 MLUKBKDXTQQOCQ-MRXNPFEDSA-N 283.371 3.097 0 50 CGAA Cc1cccc(C)c1[C@H](C)NCc1cnc2[nH]ccnc1-2 567091324 QVHNRPFFSOCOMW-ZDUSSCGKSA-N 280.375 3.377 0 50 CGAA COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C 364742 ZZMHGVUUIHUDJN-ZDUSSCGKSA-N 285.343 3.410 0 50 CGAA Oc1ccccc1CCc1n[nH]c(=S)n1-c1ccccc1 5814141 WHQQWISSMKQAAJ-UHFFFAOYSA-N 297.383 3.421 0 50 CGAA CC(C)=CC(=O)N1CCC[C@H](Nc2ccccc2)C1 12431087 OVSPOFZCUFZIAL-HNNXBMFYSA-N 258.365 3.056 0 50 CGAA O=C(NCc1ccncc1)c1ccc(N2CCCCC2)cc1 14399562 IOTWFSVGTVZYHD-UHFFFAOYSA-N 295.386 3.002 0 50 CGAA C[C@H]1CCc2sc(C(=O)N3CCCCC3)cc2C1 16603514 HZIWUEUJPYTSMO-NSHDSACASA-N 263.406 3.499 0 50 CGAA CCc1ccccc1NS(=O)(=O)c1cc(F)ccc1F 6706649 ZHIDJYORBFNNGF-UHFFFAOYSA-N 297.326 3.328 0 50 CGAA CO[C@H]1CCCC[C@@H]1NC(=O)CCc1ccc(C)cc1C 225660860 UUIFEOLOLJSMRN-IRXDYDNUSA-N 289.419 3.310 0 50 CGAA CC(C)NCCOCCOc1ccccc1C(C)(C)C 2974961 CJNCLTUMMBJOCR-UHFFFAOYSA-N 279.424 3.378 0 50 CGAA CCOC(=O)c1cc(CC)sc1NC(=O)c1ccco1 266457 IALOIXNSZICXAH-UHFFFAOYSA-N 293.344 3.333 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccc(F)cc2F)c1 5678128 BJMMQRUWBQARMQ-UHFFFAOYSA-N 275.254 3.420 0 50 CGAA CCCc1cc(=O)[nH]c(-c2ccc(C(F)F)cc2)n1 131535346 XEHCHSCWRPSGHX-UHFFFAOYSA-N 264.275 3.327 0 50 CGAA Clc1ccc(CN2CCC[C@H]2c2cccnc2)nc1 334253793 CPZOHOKLEDIQCK-HNNXBMFYSA-N 273.767 3.467 0 50 CGAA CN(CC[C@@H]1CCOC1)Cc1ccc2ncccc2c1 670453904 AVZXCMNNILYALQ-CQSZACIVSA-N 270.376 3.093 0 50 CGAA C[C@]12CCC(=O)N1c1ccccc1C(=O)N2c1ccccc1 34424 GVAXPSUDSSRLSV-GOSISDBHSA-N 292.338 3.190 0 50 CGAA CC/C(C)=C/CCN1C(=O)[C@@]2(CCNC2)c2ccccc21 2100534214 YIFWXSPLRQPWGY-GAVDFCLNSA-N 284.403 3.011 0 50 CGAA Cc1cnnc(-c2ccc([C@H](C)N(C)C)cc2)c1C 2100539709 VFRMLDCMEFESIA-ZDUSSCGKSA-N 255.365 3.383 0 50 CGAA O=C(Cc1cccs1)NCc1ccccc1Cl 3001081 QHRIPXWRPMSPBW-UHFFFAOYSA-N 265.765 3.260 0 50 CGAA CCc1ccccc1NC(=S)NC(=O)c1ccccc1 47678 ZTPPYNJAOQGWKB-UHFFFAOYSA-N 284.384 3.376 0 50 CGAA COc1ccc([C@H]2CC(=O)c3ccccc3O2)cc1 57966 QIUYUYOXCGBABP-MRXNPFEDSA-N 254.285 3.402 0 50 CGAA biogenic,in-vivo O=C1N[C@H](c2ccc(Cl)cc2)Nc2ccccc21 94608 FPWIEUZTQYJRJZ-CYBMUJFWSA-N 258.708 3.194 0 50 CGAA Cc1ccc(NC(=O)CCN(C)Cc2ccccc2)cc1 453963 QREVFQJNGILNLB-UHFFFAOYSA-N 282.387 3.456 0 50 CGAA Cc1ccc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 475199 QSIVRVSNLQVXQT-IAGOWNOFSA-N 265.356 3.415 0 50 CGAA CCc1ccc(CCC(=O)Nc2ccc(C(=O)O)cc2)o1 612803 PQHOGMSCPSKDKP-UHFFFAOYSA-N 287.315 3.112 0 50 CGAA CN(C)Cc1ccc(-c2cc(F)cc(F)c2)c(CO)c1 2356162151 ZVYHZTHBUUBNAK-UHFFFAOYSA-N 277.314 3.186 0 50 CGAA COc1cc(C(N)=O)ccc1OCc1ccccc1Cl 6702393 CWXGUVOLBKYGSL-UHFFFAOYSA-N 291.734 3.027 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)N2CCc3ccccc3C2)c1 10008824 PZTJGYAGPUUGBR-OAHLLOKOSA-N 294.398 3.380 0 50 CGAA COCCOc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 8723041 HGAHKUZHFKSKJZ-CQSZACIVSA-N 299.370 3.203 0 50 CGAA CN(CC[C@@H]1CCCCO1)C(=O)Nc1ccccc1 62193105 CDUICMONGWNQFX-AWEZNQCLSA-N 262.353 3.110 0 50 CGAA O=C1c2ccccc2OC[C@@]12C[C@H]2c1ccccc1 4050551 AWXJBGPSGPZWGA-WMLDXEAASA-N 250.297 3.436 0 50 CGAA Cc1cc(Br)cc(Br)c1C(=O)O 71792173 HWRXYRHOEOTSLN-UHFFFAOYSA-N 293.942 3.218 0 50 CGAA c1ccc(CCc2n[nH]c(CCOc3ccccc3)n2)cc1 65457687 VMFRPAUSOIEHJJ-UHFFFAOYSA-N 293.370 3.211 0 50 CGAA CC(=O)Nc1ccccc1-c1nc(-c2cccs2)no1 22462797 SHCRICHPEYOMKO-UHFFFAOYSA-N 285.328 3.424 0 50 CGAA COc1ccc(-c2cccc(C(N)=O)n2)c2ccccc12 215111639 WBJDKFOBERERQK-UHFFFAOYSA-N 278.311 3.009 0 50 CGAA O=C(NC1CCC(C(=O)O)CC1)c1ccc2c(c1)CCC=C2 263180188 RFNHYBMDXBBGJS-UHFFFAOYSA-N 299.370 3.019 0 50 CGAA COCc1ccc(CNc2ccc(C(=O)N(C)C)cc2)cc1 174095320 XACKEVUHSLQIIY-UHFFFAOYSA-N 298.386 3.147 0 50 CGAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ncccn1 72437597 DRHAHFOXDAYHGM-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA O=C(c1ccc2ccncc2n1)N1CC[C@@H](C2CCCC2)C1 335625074 RUUIINFYPDHAJD-OAHLLOKOSA-N 295.386 3.282 0 50 CGAA COc1cc2c(cc1CN(C)[C@@H](C)c1ccon1)CCC2 215699453 BWQUAUMIKLZBCG-LBPRGKRZSA-N 286.375 3.365 0 50 CGAA Cc1cc2nc(C(C)C)cc(NCc3ccco3)n2n1 72419982 SLVNIHHEFQRJNT-UHFFFAOYSA-N 270.336 3.366 0 50 CGAA O=C(NCc1cccnc1)N1CCC[C@H](c2ccccc2)C1 336128245 YEKGEDYYUMJILK-KRWDZBQOSA-N 295.386 3.171 0 50 CGAA COc1cccc(CC[C@H](C(=O)O)c2ccccc2)c1 71772748 MMHUEZJAURUVAD-INIZCTEOSA-N 270.328 3.496 0 50 CGAA CC(=O)N[C@@H](C)c1ccc(-c2cccc3c2CCNC3)cc1 71761486 ONPWSZWSQJVCIW-ZDUSSCGKSA-N 294.398 3.196 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1cccnc1 227156062 ZQSRTKZJYNBUCM-CKEIUWERSA-N 296.370 3.072 0 50 CGAA C[C@H](NC[C@H](c1ccco1)N1CCCC1)c1ccns1 863984674 YNYIZDSUTPASDS-QWHCGFSZSA-N 291.420 3.224 0 50 CGAA O=C(NCCCC(F)(F)F)NCc1cc(F)ccc1F 266693376 FORZIWCZOLVWHF-UHFFFAOYSA-N 296.239 3.107 0 50 CGAA C[C@@H](c1ccc(Cl)c(Cl)c1)N1CC[C@@H](C(=O)O)C1 226445106 QSZMNIGHGSIAIU-WCBMZHEXSA-N 288.174 3.461 0 50 CGAA Cc1cc(C)n(CCCN(C)Cc2coc(C(C)C)n2)n1 97600949 ZNEKSESTIFAGNN-UHFFFAOYSA-N 290.411 3.133 0 50 CGAA Cc1ccccc1C[n+]1cnn(Cc2ccc(Cl)cc2)c1 230519227 BLXCCHKNJAAXKU-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA COc1ccc2c(c1)OC[C@H](Cc1ccc(C)nc1)C2 95496732 AOANXLZUIZZANL-CQSZACIVSA-N 269.344 3.192 0 50 CGAA O=C1CC[C@]2(Cc3ccccc3)C(=O)CCC[C@H]2C1 95802920 ROEYZECCFLLDIA-WMLDXEAASA-N 256.345 3.338 0 50 CGAA Cc1c[nH]c(CN[C@H](C)CCc2ccccc2)c(C)c1=O 534652975 GWKROBLNCUJBHJ-CQSZACIVSA-N 284.403 3.103 0 50 CGAA CCSC[C@@H](C)NCc1sc(CC)nc1C 534654439 CFBIPQVKOIIEED-SECBINFHSA-N 258.456 3.245 0 50 CGAA Cc1cccc([C@@H]2CCCN(C(=O)Nc3cnn(C)c3)C2)c1 299776602 DILKUEQJMHCQPM-OAHLLOKOSA-N 298.390 3.140 0 50 CGAA O=C(Nc1cnc2c(c1)CCC2)NC1(C(F)(F)F)CCC1 1875277652 WODWNCHGMBEGCA-UHFFFAOYSA-N 299.296 3.177 0 50 CGAA C[C@@H]1Cc2c(cccc2-c2ccc(F)cc2F)C(=O)N1 1875334924 KKDWJWFVOBEAJQ-SECBINFHSA-N 273.282 3.306 0 50 CGAA C=CC(=O)N[C@H]1CCCc2c(F)cc(Cl)cc21 1875366661 LVFRKDLZBIHMRB-LBPRGKRZSA-N 253.704 3.159 0 50 CGAA COc1ccc(-c2noc(-c3cnn(CC4CC4)c3)n2)cc1 632008255 LRGHKCWPDTZTEO-UHFFFAOYSA-N 296.330 3.019 0 50 CGAA CC(C)(C)OC(=O)Nc1cncc(C(F)(F)F)c1 95635108 FPMPSEZVIVLPGK-UHFFFAOYSA-N 262.231 3.447 0 50 CGAA in-vitro CCOc1ccc2c(c1)[C@@H](NCc1cc[nH]c1)CCO2 187545005 LDJYFQZAWQFSQK-HNNXBMFYSA-N 272.348 3.027 0 50 CGAA CCOC(=O)c1oc2cccc(O)c2c1C(F)(F)F 225960112 UKUPFVKMSYQEFM-UHFFFAOYSA-N 274.194 3.334 0 50 CGAA C[C@H]1c2ccccc2C[C@H]1NC(=O)N1CC[C@H](C2CC2)C1 661670388 FUHJFLAROIIXIC-YLQAJVPDSA-N 284.403 3.156 0 50 CGAA CC[C@H](Cn1ccnc1)NCc1ccc(F)cc1Cl 1506409918 AUOAUOGHJHIAET-CYBMUJFWSA-N 281.762 3.244 0 50 CGAA CCc1nn(C)cc1-c1cc(F)cc2cccnc12 1506397536 SOGPCKXPAYDMKZ-UHFFFAOYSA-N 255.296 3.337 0 50 CGAA COC(=O)N[C@@H]1c2ccccc2Oc2ccc(OC)cc21 618818 SDPORXUXLOMNFV-OAHLLOKOSA-N 285.299 3.246 0 50 CGAA CC(C)(C)[C@H]1CN(Cc2ncc[nH]2)C[C@@H](c2ccccc2)O1 1529100422 RJGQFXZKZHKDQD-JKSUJKDBSA-N 299.418 3.398 0 50 CGAA O=C(O)c1nc(-c2ccc(Br)cc2)cs1 32129649 JZGOVEPJNODGBT-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA in-vitro CC[C@H](NCC1CSC1)c1ccc(F)cc1F 1616034654 LBYRHWVFQIIFDQ-ZDUSSCGKSA-N 257.349 3.369 0 50 CGAA C[C@H](O)CCCN[C@@H](C)C1(c2ccccc2)CCC1 1616035950 JYBIIDSPXNVJIN-GJZGRUSLSA-N 261.409 3.247 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@H]1c1ccccc1 484221 MTOIKAJNJMTETH-KBPBESRZSA-N 281.311 3.158 0 50 CGAA CCCc1nnc(NC(=O)Nc2ccccc2F)s1 1247899 NRCCIFSCHOKIHH-UHFFFAOYSA-N 280.328 3.274 0 50 CGAA O=C(O)c1cccn1-c1cccc(C(F)(F)F)c1 12404854 NYRGZAMGKIVBPL-UHFFFAOYSA-N 255.195 3.194 0 50 CGAA CCc1ccc(CNC[C@@H](O)c2ccccc2)cc1 19871932 RVPGAQKKCJHKJX-QGZVFWFLSA-N 255.361 3.072 0 50 CGAA O[C@]12CCCC[C@H]1[C@H](c1c(F)cccc1Cl)NCC2 2472563 VRKYTJBOOFTEQT-VQISRLSMSA-N 283.774 3.435 0 50 CGAA COc1ccc(S(=O)(=O)NC2CCCC2)cc1C(C)C 6746556 BZCOOQGLQTYXOV-UHFFFAOYSA-N 297.420 3.040 0 50 CGAA CC(C)(C)c1ccccc1OCC(=O)Nc1cccnc1 4973678 NSSNNSXWJNQGKK-UHFFFAOYSA-N 284.359 3.397 0 50 CGAA C[C@H]1CCCC[C@@H]1NCc1nnc(-c2ccccc2)n1C 162327587 WMHWICNFRGYRJE-ZFWWWQNUSA-N 284.407 3.150 0 50 CGAA Cc1cnc(NC(=O)Cc2c[nH]c3ccccc23)s1 2651546 OPCSLLCSWLGPJK-UHFFFAOYSA-N 271.345 3.114 0 50 CGAA O=C(O)c1sccc1CN(Cc1ccoc1)C1CC1 723734687 FOXIGCIFIMESEB-UHFFFAOYSA-N 277.345 3.204 0 50 CGAA O=C(c1cccc2c1COC2)N1CCCc2ccccc2C1 2100534401 GUGIHFIBLJKULN-UHFFFAOYSA-N 293.366 3.305 0 50 CGAA c1cc(-c2ccc(-n3cccn3)cc2)c2cn[nH]c2c1 2325861849 AIHJRWUJYZUEMJ-UHFFFAOYSA-N 260.300 3.416 0 50 CGAA NC(=O)c1cc(-c2cccs2)nc2ccccc12 389918 QVZJYKNUKAGJIR-UHFFFAOYSA-N 254.314 3.062 0 50 CGAA Cc1cncc(CN2CC[C@@H](Oc3ccccc3)C2)c1 241720830 QSOJQVBAGYLLHQ-QGZVFWFLSA-N 268.360 3.043 0 50 CGAA Cc1cccc(O[C@H](C)C(=O)NCc2ccccc2)c1C 462923 FOENRTWPSGONRF-OAHLLOKOSA-N 283.371 3.387 0 50 CGAA CC(=O)N(Cc1cccs1)[C@@H]1CCOC(C)(C)C1 477175 VYMKPZYUHDOLOX-GFCCVEGCSA-N 267.394 3.054 0 50 CGAA CC[C@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1 2168132 LDANTHOBDWOYSD-TZMCWYRMSA-N 296.823 3.072 0 50 CGAA COc1cccc(-c2cc(-c3ccccc3)no2)n1 2356141840 RWFSDRCLQODQOZ-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA c1cc(CN2CCCCC2)cc(C2CCNCC2)c1 108259804 HPJMPAKUOPHVMC-UHFFFAOYSA-N 258.409 3.140 0 50 CGAA Nc1ccc2oc(-c3ccccc3F)cc(=O)c2c1 8793766 RMBCRGUUSADFCG-UHFFFAOYSA-N 255.248 3.181 0 50 CGAA Cc1ccnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)n1 9224942 FXCQEGABDRWGED-JTQLQIEISA-N 291.351 3.043 0 50 CGAA Cc1ccsc1CN(C)C(=O)CCN1CCC[C@H](C)C1 20326649 PUNUFTOTAFICKT-ZDUSSCGKSA-N 294.464 3.137 0 50 CGAA COc1ccccc1NC(=O)Cc1cc(C)ccc1C 20048816 KIHZKTPZAZQISZ-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA NC(=O)Nc1ccc(Br)c(Cl)c1Cl 230698199 LZNNEVJTIBOKQT-UHFFFAOYSA-N 283.940 3.247 0 50 CGAA CC[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(OC)cc1 65404288 LTQVCKMBVHEHAM-LLVKDONJSA-N 285.347 3.025 0 50 CGAA COc1ccc(CN(C(=O)C(F)F)[C@H](C)C2CC2)cc1 328597598 HWYSQGPXBBMNQM-SNVBAGLBSA-N 283.318 3.087 0 50 CGAA Cc1nc(NC2CCCCCC2)cc([C@@H]2CCCNC2)n1 67675920 FNDWRSXAUBFFTQ-CQSZACIVSA-N 288.439 3.387 0 50 CGAA Cc1cn(-c2cccc(NC(=O)[C@@H]3CC[C@@H](C)C3)c2)c(O)n1 357757261 PTQDEFANZJKHII-DGCLKSJQSA-N 299.374 3.261 0 50 CGAA CC[C@H](C)NC(=O)c1cc(-c2ccccc2F)no1 6872926 BIYMCOBYOHAGTK-VIFPVBQESA-N 262.284 3.009 0 50 CGAA Cc1ccnc(Oc2cccc(C(=O)N3CCCCC3)c2)n1 72441972 VERIBOFSALMBCM-UHFFFAOYSA-N 297.358 3.203 0 50 CGAA Cc1[nH]nc2c1[C@H]1C(=COc3ccccc31)C(C)(C)O2 71784814 ODKVHFNXGIYCGW-CQSZACIVSA-N 268.316 3.297 0 50 CGAA O=C(c1ccccc1OCC1CC1)N1CCC2(CCC2)C1 158522640 TYSBUMYCRQQCDS-UHFFFAOYSA-N 285.387 3.492 0 50 CGAA CCCNC(=N)c1c(-c2cccc(O)c2)ccnc1C 72447017 WFSMBJBEZOALAG-UHFFFAOYSA-N 269.348 3.088 0 50 CGAA CCOC(=O)c1ccc(Cl)c2c(=O)cc(C)sc12 44126221 PCCFVHWXTCSGKQ-UHFFFAOYSA-N 282.748 3.400 0 50 CGAA CCN(CC)C(=O)c1ccc(Oc2ccc(C)nn2)cc1 72437427 ZUOIQJFZGNVNFJ-UHFFFAOYSA-N 285.347 3.059 0 50 CGAA COc1ccccc1[C@@H]1CCCN1C(=O)c1cccc(N)c1 178507390 FDLZRMKCCGAYRY-INIZCTEOSA-N 296.370 3.255 0 50 CGAA Cc1cc(C)c(CC(=O)N(C)c2ncccc2F)c(C)c1 179516814 VALYCVIGNXTJMA-UHFFFAOYSA-N 286.350 3.351 0 50 CGAA CC(=O)c1cnc(C(F)(F)F)c(Br)c1 238153130 SDRBNYNQUIOTBF-UHFFFAOYSA-N 268.032 3.066 0 50 CGAA CN(C)c1ccc(C(F)F)cc1Br 230542833 HVUFZKFGNIYQJO-UHFFFAOYSA-N 250.086 3.453 0 50 CGAA Clc1ccccc1C1(N[C@H]2CCSC2)CC1 534651042 PSAWFPZTQGJSOA-JTQLQIEISA-N 253.798 3.424 0 50 CGAA CC[C@H](NC(=O)c1cccn1C1CC1)c1cccc(C)n1 584897293 PQAYZVUQMWHITL-AWEZNQCLSA-N 283.375 3.408 0 50 CGAA CC(C)[C@H]1CC[C@H](c2nc(-c3ccc(O)nn3)no2)CC1 1875275673 SKKFRXJCAAZXIY-XYPYZODXSA-N 288.351 3.162 0 50 CGAA Cc1cn(C)nc1CNc1ccccc1N1CCCCC1 877871103 KQZYKLCLQTWTBR-UHFFFAOYSA-N 284.407 3.331 0 50 CGAA Cc1nc(Cc2nc(-c3cnoc3C)cs2)cs1 170088833 JCXOPXOFIZQJGQ-UHFFFAOYSA-N 277.374 3.462 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC1=CCCCC1 216262913 FNUDMAVJUJVWOB-KKUMJFAQSA-N 291.391 3.121 0 50 CGAA CC(C)c1cnn(CC(=O)N[C@@H](C)c2ccc(F)cc2)c1 582964978 ZGJLTXZYQZPORN-LBPRGKRZSA-N 289.354 3.023 0 50 CGAA COc1cc(NC(=O)CC(F)(F)F)ccc1Cl 194898926 RICNRYBLTYOKBY-UHFFFAOYSA-N 267.634 3.240 0 50 CGAA Fc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1 383048 PUDWLRLHMZCSHL-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2O1 11690058 HDMFAZCNBBINDP-CQSZACIVSA-N 273.719 3.282 0 50 CGAA COc1c(C)cc(-c2csc(C(=O)O)n2)cc1C 12404817 VDVACWLCTMWKEX-UHFFFAOYSA-N 263.318 3.134 0 50 CGAA FC1(F)CCN(c2cncc(Br)c2)CC1 169725530 ORIROBWHDSVMDF-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA Cc1cc(F)cc(NCc2noc(C3CCOCC3)n2)c1 155039770 VTZLHIBUIMUELX-UHFFFAOYSA-N 291.326 3.023 0 50 CGAA CCCOc1ccc(C(=O)N2CCC(C)CC2)cc1OC 4839899 DDVMXPMAFSFQMY-UHFFFAOYSA-N 291.391 3.356 0 50 CGAA COc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1 3481717 PRGJAECVPFULGU-CMDGGOBGSA-N 271.291 3.486 0 50 CGAA Cc1nnc(-c2ccc(-c3cccc4nc(O)[nH]c34)cc2)o1 1857720741 HUOUHEAURKQSLL-UHFFFAOYSA-N 292.298 3.294 0 50 CGAA Nc1ccnc2ccc(-c3cccc(CC(=O)O)c3)cc12 1875251493 OVKPDZJGOBWHJG-UHFFFAOYSA-N 278.311 3.111 0 50 CGAA Cc1cc(-c2nn(-c3ccccc3)cc2CN)ccc1F 1857796575 DSBQNCNCZQFCNR-UHFFFAOYSA-N 281.334 3.446 0 50 CGAA Fc1ccc(CNC[C@@H]2CCc3nccn3C2)cc1Cl 275447680 GEXLTBRWKVXNCJ-LBPRGKRZSA-N 293.773 3.028 0 50 CGAA CC1(C)C[C@H](N[C@H]2CCOC3(CCC3)C2)C(C)(C)O1 334423944 SLHLVEPRQWVJBK-STQMWFEESA-N 267.413 3.024 0 50 CGAA CC(=O)Nc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 30062 PGUBEEOOYMZSGJ-LBPRGKRZSA-N 282.343 3.136 0 50 CGAA O=C(C1CCC1)N1CC(Cc2ccc(Cl)cc2)C1 1465590800 WFHJJIPLCQIPDN-UHFFFAOYSA-N 263.768 3.141 0 50 CGAA O=c1c2ccccc2ncn1Cc1ccccc1Cl 302114 PYNNHXAXOXPFBE-UHFFFAOYSA-N 270.719 3.098 0 50 CGAA C[C@H]1C[C@H](C)CN(C2CCN(Cc3ccccn3)CC2)C1 317183 WLCZCODIFJSGEQ-HOTGVXAUSA-N 287.451 3.024 0 50 CGAA COc1cc(OC)cc(-c2cc(C)c(C(=O)O)c(C)n2)c1 2356139634 GUTVMECQODUAMW-UHFFFAOYSA-N 287.315 3.081 0 50 CGAA O=C(CN1CCCC1)Nc1ccc(Cl)cc1Cl 2874663 MRXYDXZPKYNNLN-UHFFFAOYSA-N 273.163 3.028 0 50 CGAA Cc1cc(C)cc(Nc2c(N)cccc2C(=O)O)c1 6733684 XMZDOYVKQBUTHQ-UHFFFAOYSA-N 256.305 3.327 0 50 CGAA CC[C@@H]1[C@H](C)C[C@H]2C[C@H](O)[C@@]3(C)O[C@@H]([C@@H]4CC=C[C@@H]43)[C@H]21 101141045 XJXMAVRCNOXCDB-GGIJASJMSA-N 276.420 3.399 0 50 CGAA CC[C@H](NC1CCCC1)c1ccc(S(C)(=O)=O)cc1 65526717 NWRYRPXPSFCLNZ-HNNXBMFYSA-N 281.421 3.073 0 50 CGAA COc1ccc(-c2cnccc2N)c(-n2nc(C)cc2C)c1 32540566 KIFFFDPCHUWMDZ-UHFFFAOYSA-N 294.358 3.142 0 50 CGAA CCOC(=O)c1cn(C(C)=O)c(-c2ccccc2)c1C 4088844 KPRRYGZLBVFJJY-UHFFFAOYSA-N 271.316 3.300 0 50 CGAA C[C@H](CCCC(C)(C)O)CC1OCC(C)(C)CO1 4064296 CRRRJJHZFJXPKO-GFCCVEGCSA-N 258.402 3.353 0 50 CGAA biogenic CC(C)c1nnc(SC(=O)NC2CCCCC2)n1C 6633929 YMCPFKPWKVBVQM-UHFFFAOYSA-N 282.413 3.073 0 50 CGAA COc1cc(Br)cc(C(F)F)c1OC 218590629 DJHZZCUQZFTZAJ-UHFFFAOYSA-N 267.069 3.404 0 50 CGAA Cc1cc(CN(C)Cc2ccccc2C(F)(F)F)n[nH]1 215831109 QGWBMVZWYKXYMJ-UHFFFAOYSA-N 283.297 3.369 0 50 CGAA OC1(CCN2CC[C@](F)(c3cc(F)cc(F)c3)C2)CCC1 411765287 JLUDFIHFALQFGS-MRXNPFEDSA-N 299.336 3.140 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC[C@H]1C[C@H]1C[C@H]2CC[C@H]1C2 339177135 NVRAASJZWHEWAE-MPTYRVRUSA-N 299.418 3.326 0 50 CGAA CNc1nc(Nc2cccc(O)c2)nc2ccccc12 41146530 NSRGPSBDQOKWQE-UHFFFAOYSA-N 266.304 3.121 0 50 CGAA c1cc(C2CCCC2)sc1CN1C[C@@H]2CCN[C@@H]2C1 426691102 AKAVLFKKHBDVIP-DZGCQCFKSA-N 276.449 3.199 0 50 CGAA CCCN1C[C@H]2CC[C@@H]1CN(C(=O)Nc1ccccc1)C2 95380866 SAXFQEZOSCSOSZ-GDBMZVCRSA-N 287.407 3.025 0 50 CGAA CCc1nc2cc(CCCn3ccnc3)ccc2o1 92028600 PJSGAFCDDFBRPN-UHFFFAOYSA-N 255.321 3.220 0 50 CGAA COc1ccc2c(c1)OC[C@@H](Cc1cnc3[nH]ccc3c1)C2 91736903 AMLOQFBKEXJKBG-ZDUSSCGKSA-N 294.354 3.365 0 50 CGAA COc1cccc(-c2cc(-c3nc(C(C)C)no3)[nH]n2)c1 95363278 IRRNRCMMMJKKGP-UHFFFAOYSA-N 284.319 3.259 0 50 CGAA CCn1nc(C)nc1CCCc1c[nH]c2ccccc12 96165170 URDSWXNKFUWCST-UHFFFAOYSA-N 268.364 3.263 0 50 CGAA COc1cccc(CN(C)C[C@@H](C)c2nccs2)c1 183971403 GQRXTOPJHGCZHP-GFCCVEGCSA-N 276.405 3.387 0 50 CGAA C[C@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c2ccccc2S1 267977742 DYZFLUMUXONOEV-FMCLSXCISA-N 289.400 3.081 0 50 CGAA CC[C@@H](c1ccccc1)N(C)Cc1cnc(OC)nc1 822659779 AZLIZUXYKXOOAB-HNNXBMFYSA-N 271.364 3.068 0 50 CGAA CCOc1ccc(-c2ccc3c(c2)C[C@@H](C)O3)nc1 1875327347 WDCNBGVZWYPQQB-LLVKDONJSA-N 255.317 3.471 0 50 CGAA CCc1cccc(N=c2[nH]c(-c3cnn(CC)n3)cs2)c1 1875309265 CEYWTMBJAAULIV-UHFFFAOYSA-N 299.403 3.149 0 50 CGAA OCCNCc1ccc(Oc2ccccc2)cc1Cl 1875349204 QCRRUIGYXNGBNM-UHFFFAOYSA-N 277.751 3.214 0 50 CGAA O=C(O)c1cc2[nH]c(C(F)(F)F)nc2cc1C(F)(F)F 72265935 OXDCVACGVNGQKA-UHFFFAOYSA-N 298.142 3.299 0 50 CGAA in-vitro C[C@H](N[C@H]1CC[C@@H](O)CC1)c1nccc2ccccc12 1775985190 YYFQIWIAPKEPHV-AEGPPILISA-N 270.376 3.189 0 50 CGAA C[C@H](NC[C@H]1CCCCO1)c1cccc(-n2ccnc2)c1 170088209 CNYLBGQCNMPGAD-WMLDXEAASA-N 285.391 3.092 0 50 CGAA CCOc1ccc2ccccc2c1OC[C@H]1COCCO1 408525039 IHBZMEKCOCEYPR-CQSZACIVSA-N 288.343 3.033 0 50 CGAA C[C@H](NC(=O)Nc1ncccc1F)c1cccs1 193942646 YKRURVJMAUILTN-QMMMGPOBSA-N 265.313 3.165 0 50 CGAA O=C(Nc1ccc(F)cc1)[C@H]1CCc2ccccc2O1 1349331325 CVMHGQYTUDNVBZ-OAHLLOKOSA-N 271.291 3.158 0 50 CGAA Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[N@@]2C)cc1 1857525449 WHAAUFCZCBFHTF-NUJGCVRESA-N 251.329 3.233 0 50 CGAA COC(=O)CCC1CCN([C@@H]2CCC(C)(C)C2)CC1 1857675726 HZQOQXFKJRRXQK-CQSZACIVSA-N 267.413 3.230 0 50 CGAA CCOC(=O)c1csc(Nc2ccccc2C)n1 1104932 WSMCCGNUWBZULL-UHFFFAOYSA-N 262.334 3.372 0 50 CGAA CC[C@H]1CCc2nc3ccccc3c(C(=O)O)c2C1 19832194 UMZDTQJCQBRJLQ-JTQLQIEISA-N 255.317 3.448 0 50 CGAA CCCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](C)C2 2922153 JYNOWELUOXJUOB-VIFPVBQESA-N 295.404 3.398 0 50 CGAA CC(C)c1ccc(NC(=O)Nc2cnccn2)cc1 6698646 KCDIQOBGBAOTIT-UHFFFAOYSA-N 256.309 3.244 0 50 CGAA COc1ccc(C)cc1NC(=O)Cc1ccccc1C 6698977 FDGYRTXLXIDCAC-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA CC[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1 6726673 XTAOGXPQLJITIM-CQSZACIVSA-N 283.327 3.296 0 50 CGAA O=C(NC1CCCCC1)c1ccc2ccccc2n1 315225 ZSEQJGCPYSCJKE-UHFFFAOYSA-N 254.333 3.297 0 50 CGAA Nc1c(-c2ccc(F)cc2)cnn1-c1ccccc1 22126319 ABHBBCBOMQOKGP-UHFFFAOYSA-N 253.280 3.261 0 50 CGAA in-vitro CC(C)c1ccc(S(=O)(=O)NC2CCCC2)cc1 6731581 VSVQVNDITWUIQQ-UHFFFAOYSA-N 267.394 3.031 0 50 CGAA C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@@H](C)[C@H]1C 841601701 VFYPITLKKHZTPL-UTLUCORTSA-N 267.760 3.243 0 50 CGAA CO[C@H](CN[C@H](C)c1cccc(O)c1)C1CCCC1 658315986 ONGPJCZSGROHHD-MLGOLLRUSA-N 263.381 3.248 0 50 CGAA CC[C@H]1CCC[C@H](NCc2cn(CC(C)C)nn2)CC1 2325776953 PWAHVVQKCLMVDC-GJZGRUSLSA-N 278.444 3.383 0 50 CGAA Cc1cc(F)c2c(c1)N[C@H](C(=O)NCC1CC(C)(C)C1)C2 2325863309 DCOZMMJEHZBGTG-HNNXBMFYSA-N 290.382 3.023 0 50 CGAA O=C(NCCC1Cc2ccccc2C1)NCC1[C@H]2CCC[C@H]12 2325879931 MOMIMYXKMPLQKV-IRXDYDNUSA-N 298.430 3.137 0 50 CGAA O=C(SC1=NCCS1)c1cccc(Cl)c1 180674 LRMVSSLJDYAJRA-UHFFFAOYSA-N 257.767 3.316 0 50 CGAA Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1 1718238 ARIRERZAGIDHFR-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)CN1CCC(C)CC1 3538686 NBDQPKBUJFJVPP-UHFFFAOYSA-N 280.799 3.319 0 50 CGAA COc1ccc(CCNCc2sccc2C)cc1OC 4475597 VNDVEQOLRGBBMM-UHFFFAOYSA-N 291.416 3.406 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(F)cc1 4843199 VJMGAJVAHFVIMF-LLVKDONJSA-N 255.292 3.417 0 50 CGAA CSc1ncc(C(=O)Nc2cc(C)ccc2C)c(C)n1 6937952 ZDLGOAGUCGLFBW-UHFFFAOYSA-N 287.388 3.376 0 50 CGAA Cc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(C(C)C)C3)n2)c(C)c1 23310309 MLCXALXEEKHVCP-CQSZACIVSA-N 297.402 3.418 0 50 CGAA C[C@@H]1CN(CCc2ccncc2)[C@@H](c2ccccc2)CO1 110642662 JUOAKKYALIMDJI-CRAIPNDOSA-N 282.387 3.086 0 50 CGAA Cc1nc([C@H]2CCCN2)n(-c2cccc3ccccc23)n1 67655014 JEHSBBITPNYBNF-OAHLLOKOSA-N 278.359 3.153 0 50 CGAA CC(C)[C@H](CNCc1ccsc1)c1ccnn1C 252492541 MOVZXPUXPSNKOA-ZDUSSCGKSA-N 263.410 3.011 0 50 CGAA Cc1ccn2c(NCc3ncc(C(C)C)s3)nnc2c1 125989456 XIGVCRGNUOTQKW-UHFFFAOYSA-N 287.392 3.230 0 50 CGAA c1ccc2c(c1)CCC[C@@]21C[C@@H]1CNCc1cc[nH]c1 366115792 UNJUCVMHKSBPPP-AEFFLSMTSA-N 266.388 3.399 0 50 CGAA CCOC(=O)C(C(=O)OCC)c1ccc2ccccc2c1 34624644 SPLKINYGZAOTSM-UHFFFAOYSA-N 286.327 3.050 0 50 CGAA FC(F)(F)c1cccnc1N1CC[C@]2(CCCOC2)C1 376489502 VYKAEQOKFBTCJM-CYBMUJFWSA-N 286.297 3.107 0 50 CGAA CC1=C[C@H](C)[C@H]2CO[C@H](c3ccc[n+](C)c3)[C@H]1[C@H]2C 195443446 JHAJBRWIERGXKC-QXEFRVRVSA-N 258.385 3.047 0 50 CGAA CCc1c(-c2nc([C@@H]3CCOC3)no2)csc1C 96130546 GBBGVJSXURSYMY-SECBINFHSA-N 264.350 3.173 0 50 CGAA C1CCC([C@@H]2[C@@H]3CCCN3CCN2[C@H]2CCSC2)CC1 244811407 SCAYWBJPDCRYKZ-YESZJQIVSA-N 294.508 3.221 0 50 CGAA O=C(O)c1c(Br)ccc(F)c1Br 263623956 MDMPTVWXBATRPM-UHFFFAOYSA-N 297.905 3.049 0 50 CGAA CCCOC[C@H]1CCN(c2cc(C(F)(F)F)ccn2)C1 822973948 LSVZVUGQBSZJLG-NSHDSACASA-N 288.313 3.353 0 50 CGAA C=CC(=O)Nc1ccc(C(=O)N2CCCC[C@H](C)C2)cc1 1154514324 XSVHWWMQGIETNY-ZDUSSCGKSA-N 286.375 3.073 0 50 CGAA COc1cc(CN(C)c2nc3cccc(F)c3o2)sn1 1559289516 ZQTJFUZECHZYFS-UHFFFAOYSA-N 293.323 3.068 0 50 CGAA Cc1cc2cc(NC(=O)CN3CCC(C)CC3)ccc2o1 952991109 YDZVGWCLHUHUIG-UHFFFAOYSA-N 286.375 3.412 0 50 CGAA C[Si](C)(C)c1ccc(C(F)(F)F)nc1Cl 169808680 HQEZYGMWAMEGPS-UHFFFAOYSA-N 253.727 3.299 0 50 CGAA in-vitro C[C@H](O)CC(C)(C)CN[C@H]1CCCc2occc21 170088920 HISUJKSCOSGBHZ-AAEUAGOBSA-N 251.370 3.044 0 50 CGAA CC(C)c1cc(Nc2ccc3c(c2)OCCO3)ncn1 599434404 MSTRKCRSKLQZDX-UHFFFAOYSA-N 271.320 3.115 0 50 CGAA CCn1cc(N(Cc2ccc3c[nH]nc3c2)CC(C)C)cn1 660749639 MQIRHDHQHDTUJX-UHFFFAOYSA-N 297.406 3.442 0 50 CGAA Cc1cc(CNc2ccn(-c3ncccc3F)n2)c(C)o1 767393906 WGQULQUTIHBUAA-UHFFFAOYSA-N 286.310 3.228 0 50 CGAA Cc1nc2cc(-c3cccc(C(=O)O)n3)ccc2s1 1875246521 AOTFWDBEFWMSPQ-UHFFFAOYSA-N 270.313 3.365 0 50 CGAA Cc1[nH]c2c(CN3C[C@@H]4CC[C@H](C3)CN4C)cccc2c1C 219788469 ZDQLFDFIGUASRS-RDJZCZTQSA-N 297.446 3.311 0 50 CGAA C/C=C/[C@@H]1OC[C@@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 138887546 DNSOPDRPWZLFNX-RVKSPARSSA-N 278.392 3.359 0 50 CGAA Cc1c(Cl)cccc1NC(=S)N1CCC[C@@H](CO)C1 477851 RPTXBGIKZFUUEF-LLVKDONJSA-N 298.839 3.050 0 50 CGAA COc1c(C)cccc1C(=O)Nc1ccc(F)cc1 14258231 KGHKBVVXXNKZPE-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C1 17888981 QDJNJVPSBTVBJG-HUUCEWRRSA-N 269.344 3.231 0 50 CGAA CN(CCC1CCOCC1)C(=O)c1ccc(Cl)c(F)c1 154653556 RLBIDIPZJDQYLS-UHFFFAOYSA-N 299.773 3.368 0 50 CGAA COCCCNCCCSc1ccc(Cl)cc1 3461723 RJSHTVLEFAXEKZ-UHFFFAOYSA-N 273.829 3.448 0 50 CGAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1cccs1 4472041 LAJJQXIARQQBKO-WQLSENKSSA-N 273.288 3.232 0 50 CGAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccncc2)c1C 4970411 RXNZQBBCRCLMIX-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA Cc1nc(-c2scc3c2CCCC3)n([C@@H]2CCOC2)n1 1857673341 NYXHURTZZPLTHN-GFCCVEGCSA-N 289.404 3.155 0 50 CGAA C[C@@H](CN1CCc2[nH]nc(C3CC3)c2CC1)c1ccccc1 1857698481 TZIXLRVDIGDQIU-AWEZNQCLSA-N 295.430 3.491 0 50 CGAA CC1(C)CCCC[C@@H]1NCc1cn(C(C)(C)C)nn1 232511475 INUIHBNGCMNPNK-ZDUSSCGKSA-N 264.417 3.092 0 50 CGAA C[C@H](C(=O)NC1CCCCC1)n1cnc2ccccc21 30604675 RALFTMMOWHECAB-GFCCVEGCSA-N 271.364 3.046 0 50 CGAA CCc1ccc(CN2CCC(OC3CCC3)CC2)nc1 419311740 YNAXJVDDPIMPSO-UHFFFAOYSA-N 274.408 3.178 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CC[C@H]3C[C@@H]3C2)cc1 2325841324 OPRHCCDZVPFCFT-AGIUHOORSA-N 259.349 3.460 0 50 CGAA Cc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1 89366 XYBAMDDPCCEZOK-UHFFFAOYSA-N 298.367 3.010 0 50 CGAA Cc1nc([C@H]2CC(=O)OC23CCCCC3)cs1 190212 IXPUKCIEWPWDEO-SNVBAGLBSA-N 251.351 3.185 0 50 CGAA O=CN[C@H]1CCCc2c1[nH]c1ccc(C(F)(F)F)cc21 206993 HFCWDLKJKWRBPQ-LBPRGKRZSA-N 282.265 3.310 0 50 CGAA Cc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1C 308325 OLPVAMQFGBGDAP-RYUDHWBXSA-N 295.448 3.278 0 50 CGAA Cc1ccc(OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1 323454 XTEPSJNHGQJXNE-UHFFFAOYSA-N 299.414 3.315 0 50 CGAA COc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1 408277 UWLJJENTOJDKBN-UHFFFAOYSA-N 297.383 3.291 0 50 CGAA Cc1cccc(CSc2nnnn2-c2ccccc2)c1 446435 QVTJNJAFYJBJLM-UHFFFAOYSA-N 282.372 3.263 0 50 CGAA Fc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1 9050559 QDEIEUSMSWBXQT-UHFFFAOYSA-N 297.318 3.054 0 50 CGAA OCCC[C@H]1CCCN(CCCc2cccs2)C1 20869372 HFDSTIRPHBAGDY-CQSZACIVSA-N 267.438 3.165 0 50 CGAA COCCCC(=O)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 252516275 REVMRPMUHJASAP-HZSPNIEDSA-N 254.370 3.315 0 50 CGAA C[C@@H](c1cccnc1)N(C)Cc1ccc2c(c1)OCCO2 65370963 RJNKCOMKJXBUFV-ZDUSSCGKSA-N 284.359 3.046 0 50 CGAA c1cc2c(cc1CN[C@H]1CCCC13CCOCC3)COC2 253397444 VPWIHOAPOSKHMB-KRWDZBQOSA-N 287.403 3.156 0 50 CGAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1ccsc1=N 334157863 NSLWXJIHDXIEGQ-FRRDWIJNSA-N 296.436 3.033 0 50 CGAA CNc1nc(NCc2ccccc2)nc2ccccc12 41146800 HLXLTPBUBNCSTK-UHFFFAOYSA-N 264.332 3.284 0 50 CGAA CC[C@@H](C(=O)N1CC(Oc2ccc(C)cc2)C1)n1cccc1 426535178 NZMBVUYWFHTLOI-KRWDZBQOSA-N 298.386 3.037 0 50 CGAA COc1ccc(C(=O)N2CC[C@H](CC(C)C)C2)cc1F 223365235 VJGVIDMYQJYSSO-GFCCVEGCSA-N 279.355 3.343 0 50 CGAA c1coc(CCCN2CCOc3ccccc3C2)c1 244734937 NOFBJVGOWPEEHI-UHFFFAOYSA-N 257.333 3.107 0 50 CGAA Cc1ccc(OCCN(C)[C@H](C)Cc2cnccn2)c(C)c1 252500542 SXLRWKGNMUVMKW-MRXNPFEDSA-N 299.418 3.035 0 50 CGAA CN1Cc2cc(-c3cccc4c3OCC4)ccc2NC1=O 534634895 PGWKBLVILKBPFI-UHFFFAOYSA-N 280.327 3.266 0 50 CGAA Cc1cccnc1[C@H](NC(=O)CCC(F)(F)F)C1CC1 299783130 FERJPRFAHBEWFS-CYBMUJFWSA-N 286.297 3.300 0 50 CGAA C[C@@H](C1CCCC1)n1cnc2cccc(F)c2c1=O 584885314 QRMPUPICPFOLEB-JTQLQIEISA-N 260.312 3.287 0 50 CGAA CCC1CCC(N(C(=O)/C=C/CN(C)C)C2CC2)CC1 1875375415 CGEGNNPPSNFAPQ-AATRIKPKSA-N 278.440 3.064 0 50 CGAA Cc1nccn1-c1cncc([C@@]23CCCC[C@H]2C3)c1 1875304427 KAQDABQOOFNIOX-XJKSGUPXSA-N 253.349 3.407 0 50 CGAA O=C(NC1C[C@H]2CCC[C@@H]2C1)c1cc2ccccc2c(O)n1 1875320152 ITILSNFBOXNYFI-VXGBXAGGSA-N 296.370 3.249 0 50 CGAA Nc1cc(Cl)c(Br)cc1Br 169586748 BACVPJHHNIIIQX-UHFFFAOYSA-N 285.366 3.447 0 50 CGAA O=C(Nc1n[nH]c(C2CCC2)n1)c1coc2ccccc12 170595250 ZLNRPSSTKLBIRN-UHFFFAOYSA-N 282.303 3.071 0 50 CGAA Cc1noc([C@H](C)N(C)C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)n1 579002764 TYJGJZWNPHNOQE-MDZLAQPJSA-N 293.411 3.360 0 50 CGAA CCOc1ccc(S(=O)(=O)NC2CCCCCC2)cc1 617884 HKEHPTASRJEUHA-UHFFFAOYSA-N 297.420 3.086 0 50 CGAA Brc1ccc(O[C@H]2CCCCO2)cc1 403227 MXDQGXMBJCGRCB-NSHDSACASA-N 257.127 3.355 0 50 CGAA in-vitro c1cc(CN2CCC3(CC2)OCCc2sccc23)co1 1704303345 HUOQVWVSLIVMNS-UHFFFAOYSA-N 289.400 3.405 0 50 CGAA CCOc1ccccc1NC(=O)Cc1ccccc1OC 434613 PURKNSUKOKYULF-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA Cc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 1227554 MAEATYFTQCNFKC-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA CC(C)c1ccc(O[C@@H](C)C(=O)NCc2cccnc2)cc1 12383021 TWZMCZKSXJTEJD-AWEZNQCLSA-N 298.386 3.289 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C)on2)c(C)c1 13331329 OLKFATJGTGRIGO-LBPRGKRZSA-N 274.320 3.006 0 50 CGAA c1ccc2c3c([nH]c2c1)[C@H](c1ccc2c(c1)OCO2)NCC3 19301128 ZLAJKSCIINOCQJ-KRWDZBQOSA-N 292.338 3.132 0 50 CGAA biogenic FC1(F)CCCN(c2cccc(C(F)(F)F)n2)C1 169725725 FLDBNHKQUACOEM-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA FC(F)(F)[C@@]1(c2c[nH]c3ccccc23)CCCN1 205466395 UKEAFAYLWOXNKP-LBPRGKRZSA-N 254.255 3.309 0 50 CGAA CCc1ccc(Cc2cnc(NC(C)=O)s2)cc1 2877045 PBIAPPSASLETPW-UHFFFAOYSA-N 260.362 3.255 0 50 CGAA CCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1 2981331 VMHGEOVCRAFPEM-UHFFFAOYSA-N 293.363 3.449 0 50 CGAA COc1ccc2cc(-c3nccn3CC3CC3)c(O)nc2c1 1857682668 LLIKVDCEGILQOX-UHFFFAOYSA-N 295.342 3.223 0 50 CGAA C[C@@H](NC(=O)c1nc2ccccc2[nH]1)c1ccccc1 60973 DOYORKKQKYAPNO-LLVKDONJSA-N 265.316 3.054 0 50 CGAA C[C@H](C(=O)O)c1cccc(NC(=O)C[C@@H]2C=CCC2)c1 263340455 RTRDNUWADASIDY-NWDGAFQWSA-N 273.332 3.170 0 50 CGAA COc1cccc(N2CCN([C@H]3CC[C@H](C)C3)CC2)c1 277009 PCIWRDKGBDTJTP-HOCLYGCPSA-N 274.408 3.006 0 50 CGAA S=C(Nc1cnc2ccccc2c1)NC1CCCC1 2883403 ZQBFZWRLRLCHKJ-UHFFFAOYSA-N 271.389 3.464 0 50 CGAA CCC(C)(C)NC(=O)Nc1cc(C)ccc1OC 6698641 FURVKSPGICMQGQ-UHFFFAOYSA-N 250.342 3.314 0 50 CGAA C[C@H](NC[C@@H](O)C(F)(F)F)c1cc2ccccc2o1 151234611 JGNTWLNSFUWWTM-QPUJVOFHSA-N 273.254 3.007 0 50 CGAA CN(Cc1nccs1)Cc1ccccc1OC(F)F 175100172 DQKLUADXSQCBSR-UHFFFAOYSA-N 284.331 3.377 0 50 CGAA COc1ccc(-c2nc(-c3cccs3)no2)cc1 118382 CSDXZWZBEXVREQ-UHFFFAOYSA-N 258.302 3.474 0 50 CGAA O=C(NCCC1Cc2ccccc2C1)NCC1[C@@H]2CCC[C@@H]12 2325879930 MOMIMYXKMPLQKV-IAGOWNOFSA-N 298.430 3.137 0 50 CGAA CCc1ccccc1NC(=O)c1ccccc1C(=O)O 284137 UGHWNDCTPULXGI-UHFFFAOYSA-N 269.300 3.200 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 304318 XFCPUWQGOOVODZ-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA COC(=O)c1ccc(COc2cccc(Cl)c2)o1 466043 STHRGYWUFQUPBT-UHFFFAOYSA-N 266.680 3.299 0 50 CGAA CCCC[C@H](CC)[C@H]1OC[C@H](CN2CCCC2)O1 2330477 YGCPCVLTZNXDDJ-KKUMJFAQSA-N 255.402 3.040 0 50 CGAA COc1cccc2c(O)c(CN3CCCCC3)c(C)nc12 8700877 RJAHIXRRMRHBON-UHFFFAOYSA-N 286.375 3.243 0 50 CGAA biogenic Cc1cc(C)c(C)c(C(=O)NCC[C@@H]2CCCN2C)c1C 55133114 HULGOBRUJSCKJU-INIZCTEOSA-N 288.435 3.134 0 50 CGAA Cc1cnc(C(=O)O[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)cn1 252463521 VJTHSKZPIXQMSS-NRWUCQMLSA-N 274.364 3.013 0 50 CGAA O=C(NCC1CC1)Nc1ccc(Cl)cc1-n1cccn1 252493476 NDDJCRCGIASUOA-UHFFFAOYSA-N 290.754 3.057 0 50 CGAA CO[C@H]1CCN(c2cc(Cl)nc(C3CC3)n2)[C@H](C)C1 252498607 RGALMKZUQCAEFO-KOLCDFICSA-N 281.787 3.011 0 50 CGAA CC[C@@H]1C(=O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 36119001 RGNPXEMHSDVXIB-JRPNMDOOSA-N 259.305 3.244 0 50 CGAA CC1CCN(Cc2ccc(C(=O)N3CCCC3)cc2)CC1 33359574 FDMOHNPDSYHYCT-UHFFFAOYSA-N 286.419 3.155 0 50 CGAA Cc1ccc(CN2Cc3ccc(O)cc3C3(CC3)C2)nc1 336401512 WLSVFQDSCPUHTQ-UHFFFAOYSA-N 280.371 3.143 0 50 CGAA COc1ccc(CCNC(C)(C)[C@H](O)c2ccccc2)cc1 39248420 VAEJKFNRDIUYSH-GOSISDBHSA-N 299.414 3.340 0 50 CGAA CC[Si](CC)(CC)CC[P@](=O)(O)CCC(=O)O 195799072 UFYAQGSHCNYMJW-UHFFFAOYSA-N 280.377 3.240 0 50 CGAA CC(C)Oc1ccccc1NS(=O)(=O)c1cccs1 48654312 QMEZWELLSVWWTQ-UHFFFAOYSA-N 297.401 3.336 0 50 CGAA CCn1cc(C(=O)N[C@@H](C)c2ccc3[nH]ccc3c2)c(C)n1 97660528 DWJKAYNNBFRMQA-NSHDSACASA-N 296.374 3.184 0 50 CGAA CNC(=O)c1ccccc1-c1c(OC)cc(C)cc1OC 96140895 JMXJKYWBJLTVAM-UHFFFAOYSA-N 285.343 3.039 0 50 CGAA Cc1ccc2[nH]c([C@H](C)NC(=O)CCC(F)(F)F)nc2c1 243892745 AKKNFGVGZGJESE-VIFPVBQESA-N 299.296 3.391 0 50 CGAA CN(C(=O)CC1=CCCCC1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 245289883 FVSJHRKTGMNCID-NUEKZKHPSA-N 277.408 3.149 0 50 CGAA CC1=CCN(C(=O)Nc2ccnn2[C@H](C)C(C)C)CC1 299780988 CURCEQMHHLQEJT-CYBMUJFWSA-N 276.384 3.284 0 50 CGAA CC(C)c1n[nH]c(CN[C@@H]2CCCCc3ccccc3C2)n1 872074871 JTNJMMRNONPDNU-MRXNPFEDSA-N 298.434 3.355 0 50 CGAA c1ccc2c(OC[C@@H]3C[N@@]3C3CCC3)cccc2c1 1875380626 UKFFNCVETLTLAY-YJBOKZPZSA-N 253.345 3.455 0 50 CGAA OCc1ccc(-c2ccnn2-c2ccc(F)cc2)cc1 1875339688 UGHIIXXNFGZWRG-UHFFFAOYSA-N 268.291 3.171 0 50 CGAA C[C@@H](C(=O)N1C[C@H]2CC=CC[C@H]2C1)n1cnc2ccccc21 871516985 WGGZPBYJWGJDPG-SOUVJXGZSA-N 295.386 3.022 0 50 CGAA C=CC(=O)N1CCC(c2cccc3cnccc23)CC1 888098493 JIGNVSKSLYCCQB-UHFFFAOYSA-N 266.344 3.127 0 50 CGAA C=CC(=O)N(C)[C@@H](C)c1sc(C(C)C)nc1C 1336676325 NMHTWNZBXSAOEJ-JTQLQIEISA-N 252.383 3.280 0 50 CGAA Cc1cncc(C(=O)Nc2ccc3sncc3c2)c1 170089205 ZRAJYJYYTDLYIN-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA CCCC[C@@H](C)C(=O)N1CCSc2ccncc21 281813232 HAVBJWYQVRJCGR-LLVKDONJSA-N 264.394 3.347 0 50 CGAA CC1(C)CC[C@@H](CNc2ncnc3ccc(F)cc23)O1 189430501 BGCPOZIXSJQHLW-NSHDSACASA-N 275.327 3.138 0 50 CGAA C[C@@H](NC(=O)N1[C@H](C)CC[C@H]1C)c1cccc(O)c1 191077875 JOZVDNNPPLFLHI-IJLUTSLNSA-N 262.353 3.036 0 50 CGAA Clc1ccc([C@@H]2CCCN2c2ncnc3nc[nH]c23)cc1 192903296 RUMKEAODHZJHEZ-LBPRGKRZSA-N 299.765 3.348 0 50 CGAA C[C@@H](NCc1cccnc1-n1cccn1)C(C)(C)C(F)F 657833260 QTNYTXHLYCUAQJ-LLVKDONJSA-N 294.349 3.037 0 50 CGAA C[C@H]1C[C@H](C)CC[C@H]1NCc1ccc2c(=O)cc[nH]c2c1 585117057 PYYLIKYGDGJGHT-DVOMOZLQSA-N 284.403 3.442 0 50 CGAA Cc1cc(C(=O)N2CCCCC2)c2cc(F)ccc2n1 533797 XTXWQAMWKVLBKV-UHFFFAOYSA-N 272.323 3.308 0 50 CGAA CC(=O)Nc1sc(C)c(C)c1C(=O)NC1CCCCC1 1055104 CFKBSCZCHVMLLM-UHFFFAOYSA-N 294.420 3.386 0 50 CGAA CCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)ccc12 409121 YSEZDOWWMKZAMH-UHFFFAOYSA-N 288.343 3.349 0 50 CGAA CCCN1CCC(NC(=O)CCC2CCCCC2)CC1 16580220 QKXRVWIQDXISSA-UHFFFAOYSA-N 280.456 3.338 0 50 CGAA CCOc1cc(-c2cc(N)no2)cc(OCC)c1OCC 16623254 WJAJXCJWJKJFHO-UHFFFAOYSA-N 292.335 3.120 0 50 CGAA CCOC(=O)C[C@H]1CCC[C@@H](c2ccc(N)cc2)C1 200471861 JTBAOBKMICUHPW-GXTWGEPZSA-N 261.365 3.496 0 50 CGAA CCCc1ccc(OCCNCc2ccco2)c(OC)c1 4841900 JBBUUIXTTUKSCJ-UHFFFAOYSA-N 289.375 3.409 0 50 CGAA COc1cccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c1 4292055 QBPXZNPRRJSJOJ-SFHVURJKSA-N 294.354 3.393 0 50 CGAA Cc1nc2ccccc2n1CC(=O)N[C@H]1CCCC[C@@H]1C 5627790 ISSLDRBNLUULRT-JSGCOSHPSA-N 285.391 3.040 0 50 CGAA Cc1cc(C)n(-c2ccccc2Br)n1 35778862 YIRGHOVEEWNTPP-UHFFFAOYSA-N 251.127 3.252 0 50 CGAA in-vitro Clc1cnc(N2CCC[C@@H](c3cc[nH]n3)C2)c(Cl)c1 328586475 ZFJLEBNWXFBCIQ-SECBINFHSA-N 297.189 3.496 0 50 CGAA COc1ccccc1[C@H](C)NC(=O)c1ccccc1F 3356581 OHLKECRVXKFXTB-NSHDSACASA-N 273.307 3.325 0 50 CGAA O=C(CN1CCCC1)Nc1cccc(Cl)c1Cl 5050368 NNPJRQAMPDAAGM-UHFFFAOYSA-N 273.163 3.028 0 50 CGAA COc1ccccc1CN1CCC[C@@H]1c1cccnc1 348919297 FJZXOQOLOUIGNM-MRXNPFEDSA-N 268.360 3.427 0 50 CGAA Cc1cc(C)n(C(=O)CSc2nc3ccccc3o2)n1 58474 CLJVWENMJSPRNG-UHFFFAOYSA-N 287.344 3.074 0 50 CGAA CC[C@H](c1ccc(F)cc1)n1cc(COC(C)C)nn1 2325761163 BBRSMLQVEFOFQS-OAHLLOKOSA-N 277.343 3.342 0 50 CGAA COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 57751 XZQLSABETMKIGG-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic,in-vitro COc1ccccc1NC(=O)Nc1ccc(F)cc1 399169 FMFOVKKWBLOOKF-UHFFFAOYSA-N 260.268 3.478 0 50 CGAA Cc1cnnc(-c2cc(F)cc3cccnc23)c1C 2356145449 CPNNVKDMJKNHMS-UHFFFAOYSA-N 253.280 3.448 0 50 CGAA Cc1nn2cccnc2c1-c1cc(F)cc(Cl)c1 2356151335 DQDUYRVXNVFSQL-UHFFFAOYSA-N 261.687 3.497 0 50 CGAA CC(C)c1ccc(NC(=O)NC(=O)C(F)(F)F)cc1 6700752 BLBVEGLWZVFBSY-UHFFFAOYSA-N 274.242 3.020 0 50 CGAA CCOc1cccc(OCCCN[C@@H](C)CC)c1 2825259 SAECCNAVNCOGKF-ZDUSSCGKSA-N 251.370 3.242 0 50 CGAA O=C(CCc1ccncc1)NCc1ccc(Cl)s1 52530994 ZEAIEJNSRQUMLV-UHFFFAOYSA-N 280.780 3.046 0 50 CGAA CC(C)[C@@H](C)N(Cc1ccco1)C(=O)CC1CCOCC1 55359802 IXNFDFIZVDXRDF-CQSZACIVSA-N 293.407 3.469 0 50 CGAA CC1=NN(C(=S)c2ccccc2)[C@](C)(O)[C@H]1CC(C)C 22033958 FGFVWDTZEHIUHX-GOEBONIOSA-N 290.432 3.424 0 50 CGAA COc1ccc(CN(C)CCc2ccccn2)c(C)c1C 23115273 DIJAHGRQFZWALT-UHFFFAOYSA-N 284.403 3.382 0 50 CGAA Cc1ccccc1C(=O)Nc1noc(-c2ccccc2)n1 21800288 OKTVXSAIZBIUCF-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA CCC[C@H](C)CN1CCC(n2cc(C3CC3)nn2)CC1 55270676 DCRBMROQQGYRML-ZDUSSCGKSA-N 276.428 3.229 0 50 CGAA CNC(=O)[C@H]1CC[C@H](CNc2ccc(Cl)c(C)n2)CC1 1506408484 YLEDSPBAORKYHB-HAQNSBGRSA-N 295.814 3.008 0 50 CGAA CC(C)(C)C[C@@H](Nc1nc(C(=O)O)co1)c1cccnc1 1506425939 HMEIBBKQBVOZIR-LLVKDONJSA-N 289.335 3.357 0 50 CGAA CCc1cc(NCCC(=O)Nc2cccc(C)c2)nc(C)n1 1506427137 XCMHLNQMVDPKKX-UHFFFAOYSA-N 298.390 3.097 0 50 CGAA C[C@H]1Cc2c(ncn2Cc2ccc(C(=O)O)cc2)C[C@H]1C 315318598 ZQQLBOAUNCFPDQ-NEPJUHHUSA-N 284.359 3.000 0 50 CGAA O=C(Nc1ccc(OCC(F)F)cc1)C1CCCC1 480405285 AAFGLFUKPXZFCS-UHFFFAOYSA-N 269.291 3.459 0 50 CGAA CCSC[C@@H](C)NCc1nc2cc(Cl)ccc2[nH]1 67742521 COPVYBARKKXJID-SECBINFHSA-N 283.828 3.448 0 50 CGAA C[C@@H]1CCCC[C@@H]1CNC(=O)c1noc2c1CCCC2 328675282 QRNLTBVBNPXWMV-VXGBXAGGSA-N 276.380 3.110 0 50 CGAA CCc1ncsc1NC(=O)c1ccnn1C1CCCC1 437830802 XUDCIXZXRBLVSD-UHFFFAOYSA-N 290.392 3.269 0 50 CGAA CCSc1ccccc1NC(=O)c1cccnc1OC 79027539 SGEIOADQOPKVDA-UHFFFAOYSA-N 288.372 3.455 0 50 CGAA Cc1cccc(C)c1CN1CC[C@]2(CCCO2)CCC1=O 72165035 ZGZVAKSOLMULHF-SFHVURJKSA-N 287.403 3.365 0 50 CGAA C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)NCC(C)(C)CCCO 334007245 LGBANYSHJGDXRL-KFWWJZLASA-N 296.455 3.148 0 50 CGAA O=Cc1c(Br)cc(F)cc1Br 72266159 ULSMYJACTJXCRB-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA O=C1C[C@H](c2ccccc2)c2ncn(-c3ccccc3)c2N1 31819290 NGVUPDRXNXWERW-OAHLLOKOSA-N 289.338 3.346 0 50 CGAA C[C@@]1(c2ccc(F)cc2)CCN(C(=O)CSC2CC2)C1 451387459 ZJFHIKRUCHSOQB-MRXNPFEDSA-N 293.407 3.211 0 50 CGAA COC[C@H]1CCN(C(=O)c2cc3ccccc3s2)C1 219993936 BVUTWCKZNYNWHT-NSHDSACASA-N 275.373 3.010 0 50 CGAA Cc1c(Br)c(Cl)nc2cccnc12 225393522 JPOOEUVVEVGYNP-UHFFFAOYSA-N 257.518 3.354 0 50 CGAA CN1CCCC12CCN(C(=O)c1ccsc1Cl)CC2 613232183 NPPIAPSJWHWSLD-UHFFFAOYSA-N 298.839 3.102 0 50 CGAA CC(=O)c1ccc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)s1 220024687 YBFQLRMKIRWJSD-OLZOCXBDSA-N 289.400 3.379 0 50 CGAA CC[C@H](C)n1ncc(C(=O)NC(C)(C2CC2)C2CC2)c1C 620025541 UYMMXYTYIIQFQE-NSHDSACASA-N 289.423 3.471 0 50 CGAA CC(=O)c1cc(Br)c(Cl)cc1F 96029220 DHNMJRSNSVUPBZ-UHFFFAOYSA-N 251.482 3.444 0 50 CGAA Cc1cc2cc(-c3nc([C@@H]4CCOC4)no3)ccc2o1 96152342 KVDWCAFMNMGBHQ-LLVKDONJSA-N 270.288 3.295 0 50 CGAA CC(C)=CC[C@@]1(CO)CCCN(Cc2csc(C)n2)C1 91769541 NCDJBFHPEDLREK-INIZCTEOSA-N 294.464 3.382 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CNC(C)(C)C 245232375 URMJPEDTGXJUMD-FPCVCCKLSA-N 285.472 3.213 0 50 CGAA N[C@H]1CCc2cc(OCc3ccccc3)ccc2C1 247965610 HVUBXTZKKMBOJG-INIZCTEOSA-N 253.345 3.082 0 50 CGAA Cc1ccc(Oc2nc(C)nc3c2CCCC3)cn1 253426684 VILGITCFLUCPGB-UHFFFAOYSA-N 255.321 3.160 0 50 CGAA O=C(NCC[C@@H](O)c1ccccc1)OCc1ccccc1 261508408 SBXWWLKCTKHLKV-MRXNPFEDSA-N 285.343 3.037 0 50 CGAA CC[C@@H](Cc1ccco1)NCCCNc1ccc(C)cn1 822620666 DOXXRBOBLDYQPF-HNNXBMFYSA-N 287.407 3.396 0 50 CGAA Oc1cc(N2CCC[C@@H](c3ccc(Cl)cc3)C2)ncn1 825534515 WWKTZYPJDRBILG-GFCCVEGCSA-N 289.766 3.220 0 50 CGAA Cc1ncc(C(C)C)c(N(C)Cc2cnc3ccccn23)n1 825276592 DGOBBYSQDDNMKK-UHFFFAOYSA-N 295.390 3.193 0 50 CGAA Cc1c(C(=O)Nc2ccccc2)c(=O)c2ccccc2n1C 584907002 YBAFTROAZHZOFB-UHFFFAOYSA-N 292.338 3.099 0 50 CGAA Cc1c(O)cccc1C(=O)N[C@@H](C)C1=CCCCC1 820723373 MIOQFIKHYAQJRW-LBPRGKRZSA-N 259.349 3.319 0 50 CGAA CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]2CCC[C@H]21 584904298 VFSCAXGPMNIWEZ-NUJGCVRESA-N 287.403 3.339 0 50 CGAA CCn1nc(Cc2cccc(Cl)c2)nc1C1CC1 670464609 SKYVBMNLSDMMKF-UHFFFAOYSA-N 261.756 3.420 0 50 CGAA Cc1onc(-c2sccc2Br)c1C(=O)O 675057370 DAEMYCRJQJKCGW-UHFFFAOYSA-N 288.122 3.172 0 50 CGAA Cc1ccc(CNc2cc3c(cc2F)CCNC3=O)s1 1875279059 GLOGNXNVWXORIN-UHFFFAOYSA-N 290.363 3.094 0 50 CGAA C[C@H]1Cc2c(cccc2-c2ccc(F)cc2F)C(=O)N1 1875334925 KKDWJWFVOBEAJQ-VIFPVBQESA-N 273.282 3.306 0 50 CGAA CC(C)c1cncc(NC(=O)c2c(C3CCC3)cnn2C)c1 888237170 UNAZFICFHUDORM-UHFFFAOYSA-N 298.390 3.458 0 50 CGAA CCc1ccc(CS(=O)(=O)N[C@@]23CCCC[C@H]2C3)cc1 1309761387 OEKSYKZMNLIXLA-JKSUJKDBSA-N 293.432 3.001 0 50 CGAA OCc1nc(-c2ccc(Br)cc2)cs1 49861297 NEHGYBBGTQDQQW-UHFFFAOYSA-N 270.151 3.065 0 50 CGAA in-vitro C[C@H](NCc1ccccc1)[C@@H]1COc2ccccc21 169159013 YKFPAHJGPZRWQF-BBRMVZONSA-N 253.345 3.341 0 50 CGAA Cc1ccccc1C[C@@H](C)NC(=O)c1cccc2cn[nH]c12 194209890 VNVHBRVSXWGCDW-CYBMUJFWSA-N 293.370 3.232 0 50 CGAA O[C@H]1CCC[C@@H](CNCc2cccc(OC3CC3)c2F)C1 657373800 CERDTKQDCQFLGQ-OCCSQVGLSA-N 293.382 3.008 0 50 CGAA Cc1cc(C)cc(C(=O)N2CC[C@@H](c3ccccn3)C2)c1 798710841 LFHROZWVFQIMEL-OAHLLOKOSA-N 280.371 3.328 0 50 CGAA O=C1OC(c2ccccc2F)=N/C1=C\c1ccccc1F 176242 CODDBDGHVLKALF-ZROIWOOFSA-N 285.249 3.309 0 50 CGAA COC[C@@H]1CCN(Cc2cccc(Cl)c2Cl)C1 215345374 TUSBWMJVERWICH-SNVBAGLBSA-N 274.191 3.462 0 50 CGAA C[C@@H]1CCCN(C(=O)c2cnc(Cl)cc2Cl)C1 1616038816 QLFZHLUQVDSSLV-MRVPVSSYSA-N 273.163 3.261 0 50 CGAA COc1ccc(CCNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 474425 KNAWZPVLZORTSV-QZTJIDSGSA-N 295.382 3.158 0 50 CGAA Cc1cc(NC(=O)c2cccnc2)c2cc(F)cc(F)c2n1 12324689 BTLWTXPKORPKHY-UHFFFAOYSA-N 299.280 3.469 0 50 CGAA O=C(NCCc1ccccc1)c1ccc(Cl)cc1F 15577227 ZSJOGIVZDWXCFP-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2cccc(C)c2)c1 16577501 PAIJIGWFWFEUJK-UHFFFAOYSA-N 275.373 3.245 0 50 CGAA COC(=O)c1cccc(-c2cccc(C(C)=O)c2)c1 16945808 SEZZQIXPSOQMLR-UHFFFAOYSA-N 254.285 3.343 0 50 CGAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 17976065 HUIWNERYLYBKBX-TXEJJXNPSA-N 297.276 3.385 0 50 CGAA COc1cccc([C@@H](C)NC(=O)[C@@H](C)Oc2ccccc2)c1 6741006 RCTQDCGAVJYTPG-ZIAGYGMSSA-N 299.370 3.340 0 50 CGAA Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1 5974200 GELALLNTKKLQLM-UHFFFAOYSA-N 261.756 3.197 0 50 CGAA in-vivo CCCOc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1778346 WFNKSSBEFSTZFZ-DHZHZOJOSA-N 261.365 3.403 0 50 CGAA CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccccc1 2813844 UPSVMYMSHYUHAS-UHFFFAOYSA-N 296.370 3.006 0 50 CGAA CCCCc1nc(-c2ccc(OCC)c(OC)c2)no1 2886777 YBZMVYFYEVIYQV-UHFFFAOYSA-N 276.336 3.487 0 50 CGAA O=C([C@@H]1C[C@H]1C1CCCCC1)N1CC(O)=Nc2cnccc21 329818381 OSXRHXQMVIISCR-QWHCGFSZSA-N 299.374 3.233 0 50 CGAA O=C(NCc1cccnc1)c1ccc(C2CCC2)cc1 252482248 DBNOEXQBTUENTI-UHFFFAOYSA-N 266.344 3.279 0 50 CGAA c1ccc2c(c1)CC[C@@H](Nc1nnc(C3CCC3)o1)C2 849160663 IDNCCGJNXZAKMM-CQSZACIVSA-N 269.348 3.307 0 50 CGAA COC(=O)c1c(-c2ccc(F)cc2)csc1C(=O)O 2325878061 CZKDWEHDSNLSRN-UHFFFAOYSA-N 280.276 3.039 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 147009 KMRRJSRKNNMCST-UHFFFAOYSA-N 269.300 3.019 0 50 CGAA O=C(O)CCCC(=O)Nc1ccc(Cl)cc1Cl 186342 BXZJOSADEAUICT-UHFFFAOYSA-N 276.119 3.187 0 50 CGAA CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1C 1113705 WAKRBGKXRBSSDR-UHFFFAOYSA-N 293.363 3.349 0 50 CGAA CC(C)(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F 2849579 MWMSVYICOCCEKL-UHFFFAOYSA-N 268.181 3.337 0 50 CGAA Cc1ccc([C@H](NC(N)=O)c2ccccc2C)cc1 2472310 WESQDNOWUSYWPF-HNNXBMFYSA-N 254.333 3.061 0 50 CGAA O=C(n1c(=O)sc2ccccc21)C(Cl)(Cl)Cl 3106405 IJKGVIWDOQEYKJ-UHFFFAOYSA-N 296.562 3.073 0 50 CGAA O[C@H](COc1ccc2ccccc2c1)CN1CCCCC1 3864554 XPIQAAHSQFWBDD-KRWDZBQOSA-N 285.387 3.065 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccnc1 7380608 JGWXXICIBMPGJD-HNNXBMFYSA-N 270.332 3.186 0 50 CGAA CCOC(C[C@@H]1C[C@H]2C=C[C@@]1(OC)CC2)OCC 104292653 KPBRKGSARDMUIS-KCQAQPDRSA-N 254.370 3.147 0 50 CGAA C[C@H](NC(=O)c1nccc2ccccc12)c1ccoc1 135121249 CQYUPVJKFBDSON-NSHDSACASA-N 266.300 3.319 0 50 CGAA Cn1cc(Cl)c(CNC2(c3nccs3)CCCC2)n1 420937064 NBVRPUOJIMODFC-UHFFFAOYSA-N 296.827 3.089 0 50 CGAA CCCCc1nc(-c2nccn2[C@H](C)Cn2cccn2)c[nH]1 67712566 DKABXSAOZBFUKM-CYBMUJFWSA-N 298.394 3.074 0 50 CGAA c1ccc(N2CCC[C@@H]2c2nc([C@H]3CCCO3)no2)cc1 350164364 VNQYJMIBUVPRDQ-ZIAGYGMSSA-N 285.347 3.263 0 50 CGAA CC(C)c1csc(CNC(=O)Nc2ccc(F)cn2)n1 122490406 TUIVEEVQVPBIEX-UHFFFAOYSA-N 294.355 3.122 0 50 CGAA Cn1cc([C@@H]2CCN(C/C=C/c3ccc(F)cc3)C2)cn1 128485500 DUKJZPWCENJNAN-XYBNCVKDSA-N 285.366 3.062 0 50 CGAA Cc1cc(C(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@@H]32)no1 253419275 KNLYCYLYVXIICV-UXLLHSPISA-N 296.370 3.391 0 50 CGAA CCO[C@@H]1C[C@H](N(C)C(=O)c2cc[nH]c2)C12CCCCC2 153255674 XPIJQXIYBUKJMQ-LSDHHAIUSA-N 290.407 3.215 0 50 CGAA CO[C@@H]1CCC[C@@H](N[C@@H]2CCCc3c(O)cccc32)C1 253415924 CMMKYZIQGNSMHB-XJKCOSOUSA-N 275.392 3.317 0 50 CGAA CCC[C@H](NCc1cc[nH]n1)c1ncccc1Cl 863982632 WXTHBKRSTRXZLP-LBPRGKRZSA-N 264.760 3.089 0 50 CGAA CN(C)c1nnc(SC[C@@H]2CCCC2(F)F)s1 450845570 RUAHGWBESIMYPA-ZETCQYMHSA-N 279.381 3.132 0 50 CGAA Cc1ccc(-c2ccccc2CN2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)o1 216958535 RVIQRRGBDGXGFR-QLPKVWCKSA-N 297.354 3.017 0 50 CGAA O=S(=O)(Cc1sccc1Cl)c1ccccc1 240333713 FEXTYGXLZREQQS-UHFFFAOYSA-N 272.778 3.375 0 50 CGAA CC(C)[C@@H](C)NC(=O)c1cccc(CCC(C)(C)O)c1 72426368 LNMWCSWONVMCFK-CYBMUJFWSA-N 277.408 3.164 0 50 CGAA CC(C)n1nccc1-c1ccc(-n2cccc2)nc1 426383328 QHJMNHQNRIGITB-UHFFFAOYSA-N 252.321 3.317 0 50 CGAA O=C([C@@H]1CC2CCC1CC2)N1CCC[C@@H]1C1CCOCC1 334218113 DMCZMJFDJGNEAJ-GMGZGELVSA-N 291.435 3.230 0 50 CGAA CN(C)Cc1ccc(-c2cc(F)cc3cccnc23)nc1 97463569 XFRQLPJSDQHCQK-UHFFFAOYSA-N 281.334 3.498 0 50 CGAA CC(C)c1nnc(N2CC[C@@](O)(C3CCC3)[C@H](C)C2)s1 91441758 BOZGSWFFGRLXQY-ABAIWWIYSA-N 295.452 3.039 0 50 CGAA CCc1nccn1C[C@H](C)N1CCC2(CCCC2)C1 670453118 QKJBITIAFTWOTB-AWEZNQCLSA-N 261.413 3.100 0 50 CGAA Cc1n[nH]cc1C1CCN(c2nccc3ncccc23)CC1 1875286738 CNPULFNCDUKMEE-UHFFFAOYSA-N 293.374 3.045 0 50 CGAA Cc1cc(SCc2cocn2)nc(-c2ccccn2)n1 1875287871 DPJPXCCLTPKKNY-UHFFFAOYSA-N 284.344 3.127 0 50 CGAA O[C@@H](c1ncn(Cc2cc(Cl)ccc2Cl)n1)C1CC1 1775991111 PSRUPAAYMCDYSS-GFCCVEGCSA-N 298.173 3.077 0 50 CGAA CCn1cc(N[C@H](C)c2nnc(-c3ccc(C)cc3)o2)cn1 186179917 VIHBAFBDYSKNLG-GFCCVEGCSA-N 297.362 3.435 0 50 CGAA Cc1cccc(F)c1S(=O)(=O)Nc1cc(C(C)C)on1 274781367 XTCDYJRBBWJBLN-UHFFFAOYSA-N 298.339 3.046 0 50 CGAA Cc1cc(N[C@H]2CC[C@H](Nc3ccccn3)CC2)nc(C)n1 558311716 UPSPQQWDBXGDCJ-SHTZXODSSA-N 297.406 3.324 0 50 CGAA CC[C@@H](NCc1ccc(Br)o1)[C@H]1CCCO1 191486508 OSUQLHSUGOLRDF-GHMZBOCLSA-N 288.185 3.089 0 50 CGAA COc1ccc2c(C)cc(N[C@@H]3CCCN(C)C3)nc2c1 1506418438 YEZQSAAMDMWISC-CYBMUJFWSA-N 285.391 3.058 0 50 CGAA Cc1cccc(-c2cccc(C(=O)N(C)[C@H](C)C(=O)O)c2)c1 1506425028 KORDDTDQBGFVLW-CYBMUJFWSA-N 297.354 3.207 0 50 CGAA COC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl 20246716 BWMGEOWYULCWDW-UHFFFAOYSA-N 296.676 3.119 0 50 CGAA in-vitro O=C(O)c1ccc(Br)cc1C(F)(F)F 21304811 JXHWAPDBDXPBEQ-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro COc1ccc(Cl)cc1NC(=O)NCc1ccccn1 401890 IZIMITUWGNTAJP-UHFFFAOYSA-N 291.738 3.065 0 50 CGAA CCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1 467018 ZGRSINOXBUBHFQ-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA CC(C)(C)OC(=O)c1ncn2c1C(C)(C)Nc1ccccc1-2 13208962 NXBSEJKZKXIYMD-UHFFFAOYSA-N 299.374 3.488 0 50 CGAA in-vitro CCc1noc(C)c1C(=O)Nc1cc(C)ccc1F 13325458 YDDHYAYDOSXAQF-UHFFFAOYSA-N 262.284 3.245 0 50 CGAA Cc1ccc(NC(=O)/C=C/c2ccccc2)c(O)c1 3268759 COHMFVDQWDUNIT-CSKARUKUSA-N 253.301 3.353 0 50 CGAA O=C(CCSc1ccc(Cl)cc1)Nc1ncccn1 4783568 HZSUSGIHSLROGX-UHFFFAOYSA-N 293.779 3.251 0 50 CGAA Cc1sc(NC(=O)c2ccc(F)cc2)c(C(=O)O)c1C 351841 HHTYNEKQODTRSI-UHFFFAOYSA-N 293.319 3.455 0 50 CGAA CC(C)[C@@H]1CCN1C(=O)NCc1coc(-c2ccccc2)n1 540571213 CPBSWUQSNOJVMA-HNNXBMFYSA-N 299.374 3.282 0 50 CGAA COc1ccc(CN2CCc3ccccc3C2)cc1 239527 FAVAVROQEIRQGE-UHFFFAOYSA-N 253.345 3.254 0 50 CGAA Cc1ccc2[nH]c(CN(C)[C@@H](C)CC(=O)O)cc2c1C 2325806149 ZJDUWEYCSLRAMW-NSHDSACASA-N 274.364 3.080 0 50 CGAA O=C(Nc1c2c(nc3c1CCC3)CCCC2)c1ccncc1 228290 GUWLLIRMKFSVTA-UHFFFAOYSA-N 293.370 3.096 0 50 CGAA Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 242884 GWZGGPMKSHVHNW-UHFFFAOYSA-N 295.791 3.474 0 50 CGAA Cc1ccccc1N(Cc1ccccc1F)S(C)(=O)=O 366618 MVOZDXFNTCSBGD-UHFFFAOYSA-N 293.363 3.100 0 50 CGAA O=C(COc1ccccc1Cl)Nc1ccccc1 391378 QSYOXYOIQFKCHQ-UHFFFAOYSA-N 261.708 3.358 0 50 CGAA CCC[n+]1ccc2c([nH]c3cc(OC)ccc32)c1C 394503 QFGPVRWNFTZFLG-UHFFFAOYSA-O 255.341 3.336 0 50 CGAA Cc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1 1847893 BCNFABWZSAXJDG-UHFFFAOYSA-N 265.320 3.089 0 50 CGAA CCc1cc(C(=O)NCc2cccs2)cs1 2730464 YLYKHAWEMNOPIQ-UHFFFAOYSA-N 251.376 3.302 0 50 CGAA Cc1cc(C)cc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1 2958892 MZRARGMWJJTJHG-AWEZNQCLSA-N 296.370 3.119 0 50 CGAA CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CCO 3894310 AIALTZSQORJYNJ-RRCSTGOVSA-N 254.414 3.362 0 50 CGAA biogenic,in-vitro Cc1ccc(NC(=O)CCN2C[C@@H](C)C[C@H](C)C2)cc1 4152807 CBARPLBGFMDFLQ-GJZGRUSLSA-N 274.408 3.302 0 50 CGAA Cc1cccc(C(=O)OCc2cnc(Cl)s2)c1 1392591 CGLOSNMQPUEYPK-UHFFFAOYSA-N 267.737 3.462 0 50 CGAA O=C(Nc1ccc(Cl)c(C(=O)O)c1)NC1CCCCC1 4647709 XEURXIKXZMSNGU-UHFFFAOYSA-N 296.754 3.492 0 50 CGAA C[C@@H](O)c1ccc(-c2ccc(CNC3CC3)o2)cc1 4942996 TYRUYFLGDDXNES-LLVKDONJSA-N 257.333 3.252 0 50 CGAA O=C(NC[C@@H]1CCCO1)c1cccc(Oc2ccccc2)c1 6402295 YNYMEHJYXFFCLR-KRWDZBQOSA-N 297.354 3.388 0 50 CGAA CCn1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)n1 6725865 FKHUXZDZMDTUNI-UHFFFAOYSA-N 284.146 3.462 0 50 CGAA CCc1ccc(CN(C)[C@@H](C)Cc2cc(C)ccn2)nc1 55327876 MYJKQWDNGHPNFJ-HNNXBMFYSA-N 283.419 3.410 0 50 CGAA CCCNCc1cc(Cl)cc(OC)c1OCC 10474769 OXLGDDFFPLDZBT-UHFFFAOYSA-N 257.761 3.247 0 50 CGAA CC(C)(C)OC(=O)Nc1nc2cc(N)ccc2s1 140112169 YCAGISXZTDRUFP-UHFFFAOYSA-N 265.338 3.226 0 50 CGAA CC(C)[C@H](CNC(=O)COCC1CC1)Cc1ccccc1 252485213 GPDFSTKSKJGNLY-KRWDZBQOSA-N 289.419 3.044 0 50 CGAA CCOc1ccc([C@H]2CCCN2c2nnc(C)c(C)n2)cc1 359351566 YMMZYMOBORZHAP-MRXNPFEDSA-N 298.390 3.229 0 50 CGAA CC1(C)[C@H](N)CN1C(c1ccccc1)c1ccccc1 38679842 HAPPJJHFYIZSBO-MRXNPFEDSA-N 266.388 3.198 0 50 CGAA CC(C)COC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC(C)C 5759342 QUKHPBOCBWDYMW-ZIAGYGMSSA-N 284.396 3.191 0 50 CGAA Cc1ccc(NC(=S)Nc2ccccc2F)nc1 7143546 LEEQRQWZBVACTP-UHFFFAOYSA-N 261.325 3.338 0 50 CGAA c1cc(C2CCCC2)nc(NCCc2nccs2)n1 71714831 WMWCATNDZGBFJA-UHFFFAOYSA-N 274.393 3.245 0 50 CGAA CN(C)C/C=C/C(=O)N1C[C@@H]2CCCC[C@]21c1ccccc1 370735599 WIIVRSFUVDHAEX-CJEONANGSA-N 298.430 3.032 0 50 CGAA CN1C[C@H]2CN(Cc3ccc(-c4ccccc4)s3)C[C@H]2C1 215582053 HNYIYOGFARSVTC-IYBDPMFKSA-N 298.455 3.409 0 50 CGAA CCc1[nH]c2c(CNC(=O)C3CC3)cc(C)cc2c1C 82147058 IKFJNTIONFKAMF-UHFFFAOYSA-N 270.376 3.373 0 50 CGAA COc1cccc([C@@H]2CCCN2c2ncc(Cl)cn2)c1 267051914 FMSJZNMCLHZEMF-AWEZNQCLSA-N 289.766 3.480 0 50 CGAA CC(=O)c1ccc(OC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1 239309575 HSMYBDZETQHDIU-FICVDOATSA-N 258.317 3.231 0 50 CGAA CCCc1nc(C)cc(-c2ccccc2N(C)C)n1 426504601 PFDJBCQSYSATHB-UHFFFAOYSA-N 255.365 3.471 0 50 CGAA Cc1noc(C)c1CNC(=O)c1ccc(F)cc1Cl 148127326 LFEFQJXWBANWHK-UHFFFAOYSA-N 282.702 3.014 0 50 CGAA O=C(Cc1cccs1)Nc1ncn(C2CCCCC2)n1 182697084 GXSDERQHZWKNKS-UHFFFAOYSA-N 290.392 3.026 0 50 CGAA Cc1cnc(CN[C@@H](C)c2nc(C3CCCC3)no2)s1 185307925 TYPPGQDKBAKSHI-JTQLQIEISA-N 292.408 3.343 0 50 CGAA C[C@@H](NC(=O)CCCN1CCCCC1)c1cccs1 828000445 GVMPJBQOGPOUTM-CYBMUJFWSA-N 280.437 3.191 0 50 CGAA Oc1cccc(CN2CCN(CC3=CCCCC3)CC2)c1 670461416 NTGRLXYJNBUASQ-UHFFFAOYSA-N 286.419 3.010 0 50 CGAA O=C(O)CCc1ncc(-c2ccc(Cl)cc2)o1 49786155 XKDNEJYXLSVRMO-UHFFFAOYSA-N 251.669 3.012 0 50 CGAA in-vitro Cc1ocnc1C(=O)N[C@H]1CC[C@@H](c2cccc(F)c2)C1 279825488 AKGKRIOCWJJDNP-OCCSQVGLSA-N 288.322 3.188 0 50 CGAA CC[C@H](CN(CC)C(=O)c1ncccc1O)c1ccccc1 186435464 GOVVKSZCRJLBJS-CQSZACIVSA-N 298.386 3.443 0 50 CGAA Fc1ccc(Cn2ccc3c(Cl)ncnc32)cc1 95831095 ZSDCJBKSWNJZPV-UHFFFAOYSA-N 261.687 3.272 0 50 CGAA in-vitro Cc1cc(C(=O)N2CCCC[C@@H]2C2CCC2)ns1 585089707 RKWQZSQIDWOLDP-CYBMUJFWSA-N 264.394 3.246 0 50 CGAA CCOC(=O)[C@H](C)[C@H](C)N[C@H](C)c1c(F)cccc1F 225462749 WPZFNHLQWOVUMX-OUAUKWLOSA-N 285.334 3.203 0 50 CGAA CC(C)c1cc(C(=O)N[C@@H](C)c2ccc(Cl)cn2)n[nH]1 193370585 XSFKPQWGOVOOER-VIFPVBQESA-N 292.770 3.073 0 50 CGAA O[C@@H](c1cccs1)C1CCN(c2ccncc2F)CC1 1506419308 ABFHJKJLMUWMCU-OAHLLOKOSA-N 292.379 3.232 0 50 CGAA O=C(NC1CCCC1)c1cccc(Br)c1 3093839 AEACXKKLFRTGSL-UHFFFAOYSA-N 268.154 3.122 0 50 CGAA in-vitro CCC[C@@]1(c2ccccc2)Nc2ccccc2-c2nnnn21 1614423189 LFXSWIUPYYTRKC-QGZVFWFLSA-N 291.358 3.267 0 50 CGAA C[C@H](c1nccs1)S(=O)(=O)C[C@@H]1CC[C@@H]2C[C@H]2C1 1615550140 LGRDYYKFIVHZLM-DDHJBXDOSA-N 285.434 3.055 0 50 CGAA Cc1ccccc1CSCC(=O)Nc1cccnc1 5615562 BOKVWCRCHNXLKZ-UHFFFAOYSA-N 272.373 3.262 0 50 CGAA Cc1oc(-c2ccco2)nc1CN(C)[C@H](C)c1ccon1 12711071 AROXVQQXKFQUSN-SNVBAGLBSA-N 287.319 3.424 0 50 CGAA c1ccc(COc2ccc(CN3CCOCC3)cc2)cc1 19633443 AUYAUVMPWMNFPK-UHFFFAOYSA-N 283.371 3.098 0 50 CGAA Cc1cnc(-c2nccn2-c2c(C)nn(C(C)C)c2C)cn1 1857689531 GKPDSEVFUHTAHL-UHFFFAOYSA-N 296.378 3.032 0 50 CGAA C[C@@H]1[C@H](c2ccccc2)CCN1Cc1occc1C(=O)O 584118991 UBMOOOILDXXQHU-TZMCWYRMSA-N 285.343 3.356 0 50 CGAA O=C(CSCc1ccccc1)Nc1cccc(O)c1 6743223 DHMHQCJUFWGHBS-UHFFFAOYSA-N 273.357 3.264 0 50 CGAA CC(C)Oc1cc(Cl)cnc1Br 1229168479 YODLEYOAGCVAEE-UHFFFAOYSA-N 250.523 3.285 0 50 CGAA C[C@H](NCc1nnc(C2CC2)s1)c1ccccc1 450643244 AUNJHAODUNPRKE-JTQLQIEISA-N 259.378 3.266 0 50 CGAA Cc1nc(COc2ccc(C(C)(C)C)cc2)nn1C 825650652 FRIANXZNQRXHHR-UHFFFAOYSA-N 259.353 3.000 0 50 CGAA O=C(NCc1cccnc1)c1ccc2ccccc2c1 192515 YQNKYMBSAWRVLA-UHFFFAOYSA-N 262.312 3.165 0 50 CGAA O=C(NCc1ccccc1F)Nc1ccccc1F 171072 PHRODTQYQQUKHG-UHFFFAOYSA-N 262.259 3.287 0 50 CGAA COc1ccc(CN2CCC(N3CCCCC3)CC2)cc1 243780 IZWISBNYITYHDT-UHFFFAOYSA-N 288.435 3.146 0 50 CGAA CC(C)(C)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 433551 HGVKCTUEEZUJNI-UHFFFAOYSA-N 269.410 3.061 0 50 CGAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC[C@@H](C)C1 473873 NXZZWTCJHRYAFM-NEPJUHHUSA-N 281.783 3.366 0 50 CGAA COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1 474369 AWUCUTCJQFHWTG-GJZGRUSLSA-N 297.354 3.446 0 50 CGAA O=C(Nc1ccncc1)c1cc(Br)cs1 1056182 MEFDPHVZLYOVDO-UHFFFAOYSA-N 283.150 3.158 0 50 CGAA Cc1cc(C)c(S(=O)(=O)Oc2ccccc2)c(C)c1 1628076 BBTGZLICINVWQG-UHFFFAOYSA-N 276.357 3.380 0 50 CGAA Cc1ccc(I)c(Br)c1 2568094 PLAKKSAFIZVHJP-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA O=C(CSc1ccc(Cl)cc1)NCc1ccco1 3243559 NLJCMIFTSLPBKU-UHFFFAOYSA-N 281.764 3.342 0 50 CGAA CC(=O)C(C(C)=O)[C@@H]1c2ccccc2O[C@H]2C=CC=C[C@@H]21 4552470 BMNNNJYFYPNQKW-YEWWUXTCSA-N 282.339 3.068 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)C(=O)C2CCCCC2)c1 55120486 OJYHIYPIKCELJR-AWEZNQCLSA-N 274.408 3.360 0 50 CGAA Cc1cccc(CCN(C)C[C@H](O)c2ccccc2)c1 20110096 GYOOEFAGIAORMX-SFHVURJKSA-N 269.388 3.203 0 50 CGAA COc1cccc(CN2CCC[C@]2(CO)CC(C)C)c1 252480511 CBFYAQLVRRKBGK-QGZVFWFLSA-N 277.408 3.068 0 50 CGAA CCO[C@@H]1C[C@@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C12CCC2 252514490 CPXHXIDYVVNKMW-AALSBFMBSA-N 291.435 3.277 0 50 CGAA Cc1nn(C)cc1NC(=O)c1csc(-c2ccccc2)n1 172760848 WYVAKAHPJKKTIF-UHFFFAOYSA-N 298.371 3.104 0 50 CGAA CC(C)c1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1 71375854 JYVOSVXHCSSNGW-UHFFFAOYSA-N 296.370 3.239 0 50 CGAA OCCn1ccnc1-c1cccc(Oc2ccccc2)c1 67758363 TZMZJYKAJZRESQ-UHFFFAOYSA-N 280.327 3.335 0 50 CGAA C/C=C(\CC)c1c(-c2ccccc2)ncn1CCNC(C)=O 65436138 CICHKKKPBUXGAB-SYZQJQIISA-N 297.402 3.500 0 50 CGAA C[C@@H](c1cccnc1)N(C)C(=O)c1ccc2c(c1)CCC2 122114666 DNYMVQSMCQCDLI-ZDUSSCGKSA-N 280.371 3.404 0 50 CGAA COc1ccc(OC)c(NC(=O)c2ccc(C)s2)c1 1001948 XXTSLTLITYXHJW-UHFFFAOYSA-N 277.345 3.326 0 50 CGAA COCC[C@@H](C)NCC1(c2ccc(Cl)cc2)CC1 124439705 SPHBRDJRFPSYHR-GFCCVEGCSA-N 267.800 3.386 0 50 CGAA COc1ccc(CCNC(C)(C)[C@@H](O)c2ccccc2)cc1 39248421 VAEJKFNRDIUYSH-SFHVURJKSA-N 299.414 3.340 0 50 CGAA C[C@H](Cn1ccnc1)N=c1cc[nH]c2ccc(Cl)cc12 357328826 ZEFFLFZGVBBAGQ-LLVKDONJSA-N 286.766 3.007 0 50 CGAA CCCc1cc(N2CCCCCC2)n2nccc2n1 72408055 UWEGXQDEGHVHCA-UHFFFAOYSA-N 258.369 3.062 0 50 CGAA CCc1cc(CN2CCCC[C@H]2CCN2CCCC2)on1 72475179 YTAMBMBUOZUICS-INIZCTEOSA-N 291.439 3.077 0 50 CGAA c1cncc(Cc2nc(-c3cccc4[nH]ccc34)no2)c1 32593269 PZXQGIJFURXUJP-UHFFFAOYSA-N 276.299 3.204 0 50 CGAA CC1(C)C[C@@H](CN2CC(Oc3ccccc3F)C2)CCO1 215859182 GBTZCIFOSFRXCM-ZDUSSCGKSA-N 293.382 3.094 0 50 CGAA CN(C)C1C(c2ccccc2)C(N(C)C)C1c1ccccc1 45027945 WXZWBLCZMNJUAF-UHFFFAOYSA-N 294.442 3.428 0 50 CGAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@@H]2C(=O)O 226369820 KTQBFBSUNUMGLO-RRCSTGOVSA-N 299.370 3.318 0 50 CGAA CC(C)(C)c1nnc(NCc2ccc3c(c2)CCO3)s1 178774463 ZJNQFAYYRVHLQP-UHFFFAOYSA-N 289.404 3.383 0 50 CGAA CC[C@@]1(CO)CCCN(C/C=C/c2ccc(OC)cc2)C1 91635900 WGRBGSXNXDQCGJ-MJICGBHWSA-N 289.419 3.193 0 50 CGAA CN(CCc1ccccn1)C[C@H]1CCN(c2ccccc2)C1 244852963 VCSHSPWDGBIPOC-QGZVFWFLSA-N 295.430 3.082 0 50 CGAA C/C=C/CC(=O)N[C@@H](C)c1ccc(OCC)c(F)c1 534675360 HYPAWMFPTMYBNU-MALLOTDXSA-N 265.328 3.368 0 50 CGAA NC[C@@H]1Cc2c(ccc3cc(-c4cccnc4)ccc23)O1 299769516 SDQUJKHLOJUSAT-HNNXBMFYSA-N 276.339 3.164 0 50 CGAA Cc1n[nH]cc1CN[C@@H](C)c1csc(C(C)(C)C)n1 1875285735 XOBXKBMLYSXLPQ-JTQLQIEISA-N 278.425 3.323 0 50 CGAA CCOc1c(Cl)cc(CNCC(C)C)cc1OC 5064207 DBWYIFHQMNDFPV-UHFFFAOYSA-N 271.788 3.493 0 50 CGAA CCOc1ccccc1CCCNC(=O)[C@H]1CC1(C)C 952980046 BYZIQFZFPAYJEJ-CQSZACIVSA-N 275.392 3.180 0 50 CGAA CC[C@H](C)C(=O)Nc1cccc(NC(=O)CSC)c1C 952964315 LKLSHOPBZDGFFY-JTQLQIEISA-N 294.420 3.281 0 50 CGAA CN(Cc1ccns1)c1cc(C2CC2)nc(C2CC2)n1 894518291 WMHPLDUWLBXYSE-UHFFFAOYSA-N 286.404 3.324 0 50 CGAA COCC[C@H](NC(=O)N1C[C@@H](C)C[C@H](C)C1)c1ccco1 272820977 OQMDHQAQSRILEK-IHRRRGAJSA-N 294.395 3.045 0 50 CGAA CC(C)(C)SCCCC(=O)N1CCO[C@H]2CCC[C@H]21 225482954 LABOAUNNPTWPNQ-OLZOCXBDSA-N 285.453 3.078 0 50 CGAA COCc1cccc(CC(=O)N2CCCc3ccccc32)c1 189360267 KPRHZGDPRVWXRA-UHFFFAOYSA-N 295.382 3.355 0 50 CGAA Cc1cnccc1NCc1ccc2c(c1)OCCCO2 191980414 JBZNZFNWEUBCAF-UHFFFAOYSA-N 270.332 3.163 0 50 CGAA Cc1ccccc1N1CCCN(Cc2c(C)n[nH]c2C)CC1 1506419291 NWHIIJWRCXXNRH-UHFFFAOYSA-N 298.434 3.047 0 50 CGAA Cc1cc(F)c(Br)cc1NCc1ncc[nH]1 225593963 MXECJCKEVOIOBB-UHFFFAOYSA-N 284.132 3.232 0 50 CGAA CC[C@]12C[C@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2 1772813888 ZOSHBCNKSJGMSF-WMLDXEAASA-N 285.366 3.243 0 50 CGAA CCC[C@H](NC(=O)c1ccccc1)n1nnc2ccccc21 5311050 MQHUHBAQFGATRB-MRXNPFEDSA-N 294.358 3.160 0 50 CGAA CCN(CC)Cc1nc(Cc2ccccc2Cl)no1 12440540 MEXLOJUNUBBDAW-UHFFFAOYSA-N 279.771 3.156 0 50 CGAA Cc1ccc([C@@H](CNC(=O)c2ccccc2)N2CCCC2)o1 15860209 CADPDLCGZPBBLQ-MRXNPFEDSA-N 298.386 3.155 0 50 CGAA c1ccc(CNC[C@@H]2OCCc3ccccc32)cc1 19606455 JCZOWAIOABSXSL-KRWDZBQOSA-N 253.345 3.090 0 50 CGAA biogenic COc1cccc([C@H]2CCCCN2C(=O)c2nc(C)c[nH]2)c1 19812823 LKXRRXOSVHSHTN-OAHLLOKOSA-N 299.374 3.094 0 50 CGAA O=C(c1ccoc1)N1CCC[C@@H]1COc1ccc(F)cc1 328586404 NKHIBKKMGYKCSC-CQSZACIVSA-N 289.306 3.102 0 50 CGAA COc1cccc([C@H]2C[C@H](N(C)C(=O)NCC(C)C)C2)c1 457403674 PZJAZSPSGYGLNJ-SHTZXODSSA-N 290.407 3.239 0 50 CGAA O=C(O)c1occc1CN1CCC(c2ccccc2)CC1 573009106 QLOUMJQTCCMHTB-UHFFFAOYSA-N 285.343 3.357 0 50 CGAA Cc1nn(C)c(C(=O)O)c1-c1ccc(C(C)(C)C)cc1 534583120 YQYOXEHCYWBLTI-UHFFFAOYSA-N 272.348 3.391 0 50 CGAA CC1(C)C[C@H](N[C@@H]2CCOC3(CCC3)C2)C(C)(C)O1 334423942 SLHLVEPRQWVJBK-OLZOCXBDSA-N 267.413 3.024 0 50 CGAA O=C(NCCCN1CCCCC1)Nc1cccc(Cl)c1 3085934 WTCHCIYARWAJAI-UHFFFAOYSA-N 295.814 3.338 0 50 CGAA Cc1cc(-c2noc([C@@H](O)C3CCCC3)n2)cc2nc[nH]c12 2325774356 QVSVLSAAJJJCFZ-AWEZNQCLSA-N 298.346 3.145 0 50 CGAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2sccc2C)C1 199669 ZCXSIECAMXSXOC-CQSZACIVSA-N 294.464 3.137 0 50 CGAA C[C@@H]1CCCCN1[C@H](C)CC(=O)Nc1ccccc1 394455 ZJMPXXSPWMRTMS-ZIAGYGMSSA-N 260.381 3.278 0 50 CGAA CCc1cc(C(=O)O)c(NC(=O)c2ccccc2)s1 432137 YQSMKWKWMFBYGS-UHFFFAOYSA-N 275.329 3.261 0 50 CGAA CC(=O)c1nc(Nc2nc3ccccc3s2)ncc1C 1858171 FYZRPFNWGPPHTK-UHFFFAOYSA-N 284.344 3.341 0 50 CGAA CCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C)C3 3290329 YTCZAJJHRLAXEA-ZETCQYMHSA-N 280.418 3.265 0 50 CGAA CCc1ccc(-n2c(S)nnc2-c2ccncc2)cc1 3885797 ZUEOPPKCLNDYAC-UHFFFAOYSA-N 282.372 3.180 0 50 CGAA Cc1cccc(NC(=O)C(=S)NC2CCCC2)c1C 4808321 AEXMIJDCCXAVMH-UHFFFAOYSA-N 276.405 3.102 0 50 CGAA Cc1ccc2nc(-c3cccc(N)c3)cc(C(=O)O)c2c1 6391122 MRTHLZQDOIIQCN-UHFFFAOYSA-N 278.311 3.491 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H]1CCCc2ccccc21 6654416 AZWBPYKMEUXGFY-HNNXBMFYSA-N 284.359 3.353 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2ccc(F)cc2)c1 6742570 GHGWIIIMUASASU-LBPRGKRZSA-N 287.334 3.254 0 50 CGAA Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1 22048123 FYCOTGCSHZKHPR-UHFFFAOYSA-N 295.390 3.063 0 50 CGAA in-vivo Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@@]3(C)C2=O)c1 101868396 MNLVBEJASBVXIB-BWQRHGBYSA-N 281.355 3.005 0 50 CGAA Cc1cc(CN(C)Cc2nc(-c3ccccc3)[nH]c2C)on1 20997409 KERSCNQJFPXAJR-UHFFFAOYSA-N 296.374 3.314 0 50 CGAA Cc1cc(C)c(C)c(C(=O)NCc2snnc2C)c1C 63832792 VNWJHSLKUKFATF-UHFFFAOYSA-N 289.404 3.010 0 50 CGAA Cc1n[nH]c(C)c1CCCN[C@@H](C)Cc1ccccc1F 67713665 ZUHGOXKPROKHKA-LBPRGKRZSA-N 289.398 3.319 0 50 CGAA Cc1nc(C(=O)NCc2ccc(Cl)cc2Cl)co1 22606294 YRNXQSLFWLDIPH-UHFFFAOYSA-N 285.130 3.220 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc2c(c1)CCC2 2871178 VIBJMORCVIRPFH-CABCVRRESA-N 287.359 3.005 0 50 CGAA CCc1nnc(S)n1-c1ccc(C)c(Cl)c1 6395487 MEIIRNMZDCPOLA-UHFFFAOYSA-N 253.758 3.080 0 50 CGAA Cc1cc2ncnc(N3CC[C@H](OC(F)F)C3)c2cc1C 606442278 SRSGGXLKKJAPIT-NSHDSACASA-N 293.317 3.065 0 50 CGAA Cc1cccc(OC2CCN(Cc3ccncc3)CC2)c1 72439065 UVYYAPGHMUSPJP-UHFFFAOYSA-N 282.387 3.433 0 50 CGAA Cc1cc(CN(C)Cc2ccc(F)cc2Cl)n[nH]1 216466731 MGVRDGSABHYNOO-UHFFFAOYSA-N 267.735 3.143 0 50 CGAA CC[C@@H](C)NC(=O)c1ccc(-c2cccc3ccnn23)o1 72162003 LSLPQAJAQKBYEB-LLVKDONJSA-N 283.331 3.123 0 50 CGAA COc1cccc(C(=O)O)c1OCc1cccc(C)c1 34927119 NYSPPGFFDAYOEW-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA CCc1ccc2nc(C)cc(C(=O)N[C@@H]3CCCOC3)c2c1 77388805 WKHLFMJGSPGKLE-CQSZACIVSA-N 298.386 3.014 0 50 CGAA C[C@H](N[C@H]1CCCSC1)[C@H]1COc2ccccc21 241587900 OYAVTYDDOOTBEU-SGMGOOAPSA-N 263.406 3.036 0 50 CGAA O=C(NC1Cc2ccccc2C1)NC1(c2ccccc2)CC1 460231458 SDPKNESHFDGYSA-UHFFFAOYSA-N 292.382 3.142 0 50 CGAA CCCc1cc(NC(=O)N2CCC[C@@H](CC)CC2)n(C)n1 179692214 KWBMSDYMFRESOY-CYBMUJFWSA-N 292.427 3.417 0 50 CGAA Cc1nonc1CN1C[C@H](c2ccccc2)C(C)(C)C1 426486143 LJVUHPZOCHFMGC-CQSZACIVSA-N 271.364 3.004 0 50 CGAA OCc1nc2ccc(-c3cccc(F)c3F)cc2[nH]1 426523440 KCKKXGLUYHBFRW-UHFFFAOYSA-N 260.243 3.000 0 50 CGAA CC(C)[C@H]1N(C(=O)c2cccc3[nH]cnc23)CC12CCC2 293810052 PVHIJALHEXPDRM-OAHLLOKOSA-N 283.375 3.214 0 50 CGAA c1cc2cc(-c3ccc(N4CCCC4)nn3)ccc2[nH]1 97694828 MLKFNFQWSJGVNO-UHFFFAOYSA-N 264.332 3.225 0 50 CGAA CC(C)OC(=O)[C@H](c1ccccc1)N1CCCCC1 96026349 DJYKCVGHGMMIJY-HNNXBMFYSA-N 261.365 3.165 0 50 CGAA COCCC[C@]1(CO)CCCN(Cc2sccc2C)C1 91950673 RTHGQSULGIUOKX-MRXNPFEDSA-N 297.464 3.058 0 50 CGAA COCc1cc(-c2cccc([C@@H](C)N3CCCC3)c2)ncn1 97528837 LNCWWGVGMBCGSJ-CQSZACIVSA-N 297.402 3.447 0 50 CGAA CN(C)CC[C@@H](Nc1cc(C2CC2)ncn1)c1ccccc1 95359656 CAVGZTFFBLOYKW-MRXNPFEDSA-N 296.418 3.459 0 50 CGAA O[C@H]1C=Cc2ccc(cc2)CCc2ccc(cc2)C1 247960844 QQLXWUUMESLKNJ-SFHVURJKSA-N 250.341 3.402 0 50 CGAA CCc1cc(CC[C@H]2COc3ccccc3O2)nc(C)n1 244601841 DSTBKDNZHCTFMW-HNNXBMFYSA-N 284.359 3.120 0 50 CGAA CCn1cnc(C(=O)N[C@H](c2cccc(C)c2)C(C)C)c1 1150929303 UHQFDHVTPSQWSP-INIZCTEOSA-N 285.391 3.339 0 50 CGAA CCOC(=O)c1cc(F)cc(Br)c1Cl 263623213 FQXDZCABARKSCO-UHFFFAOYSA-N 281.508 3.418 0 50 CGAA C[C@@H](C(=O)Nc1cccc2cccnc12)n1cccc1 575443075 SAWIGPFFZXPBOA-LBPRGKRZSA-N 265.316 3.236 0 50 CGAA COc1ccc([C@@H](C)N[C@@H]2CCCC23CCNCC3)cc1 498051090 OUWQGAUCPPZFFD-RHSMWYFYSA-N 288.435 3.268 0 50 CGAA C[C@H](N)c1ccc(OCC2CC2)c(OC(F)F)c1 585672455 WZGCMHWIJFBECE-QMMMGPOBSA-N 257.280 3.097 0 50 CGAA C[C@H](NC(=O)c1cccn1C1CC1)C1=CCCCC1 670445272 CZTOLVIDUSZPOE-LBPRGKRZSA-N 258.365 3.442 0 50 CGAA COC(OC)c1sc(Br)cc1Cl 675050794 ZEZPGEGKESETJL-UHFFFAOYSA-N 271.563 3.455 0 50 CGAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCNC1 67878058 LXHCQOSHQAVNBK-CQSZACIVSA-N 265.356 3.121 0 50 CGAA Cc1cc(C(=O)CCC(=O)O)c(C)cc1Br 70021107 LLRQYYLOSBQVAO-UHFFFAOYSA-N 285.137 3.113 0 50 CGAA in-vitro Cc1ccc(O)cc1-c1c(C(F)(F)F)n[nH]c1C 1875319738 PKXWHQVJIOBSRX-UHFFFAOYSA-N 256.227 3.418 0 50 CGAA CCc1ccc([C@H]2CCCCN2c2nccn3cnnc23)o1 271341557 RPRXNAGPMBGMOD-CYBMUJFWSA-N 297.362 3.011 0 50 CGAA CCOC(=O)c1cccc(-c2cc(F)ccc2F)n1 74938280 AZYCMTJIXDNJBR-UHFFFAOYSA-N 263.243 3.204 0 50 CGAA in-vitro c1cc([C@H]2OCCC[C@@H]2NCc2ccsc2)ccn1 275687107 WSWQPDQAWUAFGE-LSDHHAIUSA-N 274.389 3.153 0 50 CGAA c1cc2occc2c(NCCN2CCc3sccc3C2)n1 170642785 QCMSYKXCURPLTM-UHFFFAOYSA-N 299.399 3.360 0 50 CGAA Cc1cccc2c1ncn1nc(C3CCCC3)nc21 170614863 GPEZKVVBTPOMBT-UHFFFAOYSA-N 252.321 3.244 0 50 CGAA COc1cc(SC)ccc1NC(=O)NCc1ccoc1 192665916 UVEZTOICDOOICV-UHFFFAOYSA-N 292.360 3.332 0 50 CGAA CN(CCc1ccc(F)cc1)C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 193882100 MCSSBAIVGCYRPB-OFQRWUPVSA-N 273.351 3.039 0 50 CGAA CCCO[C@@H]1CCCN(Cc2ccnn2-c2ccccc2)C1 1506421062 TXBRACWDKRTISG-GOSISDBHSA-N 299.418 3.263 0 50 CGAA CCCO[C@@H]1CCCN(c2ccc(Cl)c(C)n2)C1 1506395153 CZCLGJLYDVOHFP-GFCCVEGCSA-N 268.788 3.439 0 50 CGAA CCc1nn(C)c(NC(=O)[C@H]2CCc3ccccc32)c1CC 1529145697 FKXOFXJTQFRVFU-HNNXBMFYSA-N 297.402 3.213 0 50 CGAA C[C@@H](c1nc(-c2cccc(Br)c2)no1)N(C)C 785559600 MKEVEFIFYSWEPP-QMMMGPOBSA-N 296.168 3.122 0 50 CGAA CCCNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 12138344 KPNYTLUMCIPRMY-UHFFFAOYSA-N 296.370 3.387 0 50 CGAA COc1ccccc1CNC(=O)[C@H](C)Oc1ccc(C)cc1 12620937 JZAFEVOXBFKBSM-AWEZNQCLSA-N 299.370 3.087 0 50 CGAA CCCCc1ccc(C(=O)N2CCN(CCC)CC2)cc1 16602318 HDFPHPVKLYFZCZ-UHFFFAOYSA-N 288.435 3.197 0 50 CGAA CC(C)Cc1c[nH]nc1[C@@H]1CCCN(CC(C)C)C1 19229128 RMXCZLHVLVGRJM-CQSZACIVSA-N 263.429 3.444 0 50 CGAA COc1nc2ccccc2cc1-c1ccnc(C)n1 1875245493 BYTOKQRRDNKISS-UHFFFAOYSA-N 251.289 3.009 0 50 CGAA O=C(O)Cc1ccccc1CN1CCc2c(F)cccc2C1 846245757 JBVUVYAOXBIUBC-UHFFFAOYSA-N 299.345 3.011 0 50 CGAA O=C(O)/C=C\C(=O)NC1CCCCCCCCCCC1 100482896 JLQUSPMGSQIXNE-SEYXRHQNSA-N 281.396 3.417 0 50 CGAA Cn1cc(C(=O)Nc2ccncc2)c(C2CCCCC2)n1 263717847 DENNJSFOHRKJRC-UHFFFAOYSA-N 284.363 3.115 0 50 CGAA CCOc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 10112202 KPKDXDGTAKZSAS-UHFFFAOYSA-N 295.335 3.025 0 50 CGAA Cc1ccc(-c2noc(C[C@@H](C)C3CCNCC3)n2)s1 843239263 AZVWLPKIPWLOTC-SNVBAGLBSA-N 291.420 3.285 0 50 CGAA S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1 67966 XDDXKUIHJPANCH-UHFFFAOYSA-N 291.807 3.264 0 50 CGAA O=C(C1=COCCO1)N(c1ccccc1)c1ccccc1 191346 JFWQFFCTWNIACL-UHFFFAOYSA-N 281.311 3.240 0 50 CGAA CN(C)CCn1c2ccccc2n2cc(C(C)(C)C)nc12 208041 GWHFNRLAZAKTJC-UHFFFAOYSA-N 284.407 3.148 0 50 CGAA O=C(NC=C(Cl)Cl)c1ccc(Cl)cc1 283726 ITZFQOUCEBIXPQ-UHFFFAOYSA-N 250.512 3.346 0 50 CGAA Cc1cc(C)n(-c2cc(Nc3ccccc3)nc(C)n2)n1 299954 BHZSBCUZFOQWIG-UHFFFAOYSA-N 279.347 3.331 0 50 CGAA Cc1ccc([C@H]2NC(=O)c3ccccc3N2)c(C)c1 410186 FVVLOAVPINWXMY-OAHLLOKOSA-N 252.317 3.158 0 50 CGAA O=C(NCc1ccccc1Cl)c1ccc2nccnc2c1 410738 WMARZZRGVMTWAG-UHFFFAOYSA-N 297.745 3.213 0 50 CGAA CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 433676 XSBGSNGFQVTUNX-UHFFFAOYSA-N 291.372 3.195 0 50 CGAA Cc1ccc(CC(=O)N(C)Cc2ccccc2)cc1 465016 DTQHMEFTYIFURJ-UHFFFAOYSA-N 253.345 3.196 0 50 CGAA Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCO2 467241 YPHZJQMDKAWHGU-UHFFFAOYSA-N 273.263 3.115 0 50 CGAA CCCCOC(=O)c1cccc(NC(=O)C(F)(F)F)c1 1807998 PUCZGEPHESYABP-UHFFFAOYSA-N 289.253 3.144 0 50 CGAA Cc1ccc(CNCCc2ccc3c(c2)OCO3)cc1 2482182 SWFCZJWHIKUDAX-UHFFFAOYSA-N 269.344 3.056 0 50 CGAA NCc1c(-c2ccc(Cl)cc2)nc2ccccn12 2510927 LTIXIEAFWNBPHF-UHFFFAOYSA-N 257.724 3.113 0 50 CGAA O=c1c2ccccc2ncn1CCCOc1ccccc1F 2863245 BPGUGLYFWDNILA-UHFFFAOYSA-N 298.317 3.005 0 50 CGAA CCCCc1ccc(NC(=O)C(=O)NC2CCCC2)cc1 2993630 HQLKPUHONDYESF-UHFFFAOYSA-N 288.391 3.027 0 50 CGAA Cc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1 3909144 FNCLTUVUVOBCST-UHFFFAOYSA-N 258.321 3.434 0 50 CGAA CCCc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 6701967 GVCDOIRTAZRUMG-UHFFFAOYSA-N 295.795 3.325 0 50 CGAA O=C(NCc1cccs1)Nc1cccc(F)c1 6729667 KSVXSIMCLRHCPV-UHFFFAOYSA-N 250.298 3.209 0 50 CGAA COc1ccc(C(=O)Nc2cc(F)ccc2F)cc1OC 6847741 YIVDDJSVMMIEAC-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1ccc(CN[C@H](C)c2csc(C)n2)cc1 22864693 AOYGNKWYXJKAIN-SNVBAGLBSA-N 262.378 3.311 0 50 CGAA CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O 100249877 NSKGFFNVFNDKBC-UHFFFAOYSA-N 279.339 3.318 0 50 CGAA biogenic,in-vitro COc1ccc([C@@H](C)NC(=O)COc2cccc(C)c2)cc1 59351902 HKAIZIMNEOAICJ-CQSZACIVSA-N 299.370 3.260 0 50 CGAA COc1ccc(OC)c(-c2ncnc3sccc23)c1 20783795 GWIYFXHIBAOGII-UHFFFAOYSA-N 272.329 3.376 0 50 CGAA c1ccc(-c2ccc(OCCN3CCOCC3)cc2)cc1 20639816 VPABHBIKTVQKET-UHFFFAOYSA-N 283.371 3.065 0 50 CGAA CN(Cc1cccc2cnccc12)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 77505109 OSTXKVKJOROAPH-QWQRMKEZSA-N 292.382 3.405 0 50 CGAA CCn1c(C)nnc1CSc1cccc(F)c1 252535949 HHLTWBSMDYEPQC-UHFFFAOYSA-N 251.330 3.038 0 50 CGAA C[C@H](Cc1ccccn1)N(C)Cc1ccc2c(c1)CCO2 65405109 DSIGDMXGDKVQSA-CQSZACIVSA-N 282.387 3.080 0 50 CGAA CCC[C@@H](C(=O)c1cccc2c1OCO2)N1CCCCC1 71789380 LWRKXAAHFMCHTJ-AWEZNQCLSA-N 289.375 3.253 0 50 CGAA in-vitro COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC1 355978 WMNVHGCUWAYUNV-UHFFFAOYSA-N 291.328 3.143 0 50 CGAA O[C@@H]1CC2C(c3ccccc3)C(C[C@H]1O)C2c1ccccc1 39381647 LVKDIEZKSYGSDC-SRLJOODASA-N 294.394 3.316 0 50 CGAA c1ccc(C(c2ccccc2)N2CCOCC2)cc1 32599273 BVAGWPQUSZNDGI-UHFFFAOYSA-N 253.345 3.108 0 50 CGAA O=C(O)c1cccc(CN2CCCc3ccccc3CC2)c1 263378781 BEHNPTLDNBCYIN-UHFFFAOYSA-N 295.382 3.376 0 50 CGAA CCOC(=O)c1nsc2ccc(Br)cc12 40434574 SKRZNSLSIGQHEG-UHFFFAOYSA-N 286.150 3.236 0 50 CGAA Cc1nc2ccc(-c3cn[nH]c3)cc2c2c1C[C@@H](C)O2 426604555 QCHFUORCFGCIOX-SECBINFHSA-N 265.316 3.257 0 50 CGAA Cc1noc(-c2ccnc(-c3cc(F)cc(F)c3)c2)n1 97732406 LBDAJUNAPYODEJ-UHFFFAOYSA-N 273.242 3.385 0 50 CGAA Fc1ccc(-n2ncnc2[C@H]2CCCCO2)cc1Cl 91526827 GHBOKKHPXARIIS-GFCCVEGCSA-N 281.718 3.301 0 50 CGAA CN(c1ccccc1)c1ccc(CN2CC[C@H](CN)C2)cc1 97499423 UMVRHOOKPPEDCD-QGZVFWFLSA-N 295.430 3.235 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1C 239259406 ZERBUFFEDWKHCW-WCVJEAGWSA-N 293.366 3.005 0 50 CGAA CCOC(=O)[C@@H]1CCC[C@@H]1N(CC)Cc1ccccc1 601013371 JNHSEKJNCOZQBT-CVEARBPZSA-N 275.392 3.240 0 50 CGAA CCOCCc1nc(C2CC2)nn1Cc1ccccc1C 823334393 OUXUFLWRGRZTCT-UHFFFAOYSA-N 285.391 3.091 0 50 CGAA CC(C)NCc1cc(-c2ccc(Cl)c(F)c2)n[nH]1 725264706 LIKULFUOJRIUCQ-UHFFFAOYSA-N 267.735 3.367 0 50 CGAA CCC[C@H]1C=CCN1Cc1cnn(-c2ccccc2OC)c1 822804589 GKBBLLCMQCIDGO-INIZCTEOSA-N 297.402 3.421 0 50 CGAA Cc1[nH]nc(C(=O)N[C@@H]2CC(C)(C)c3ccccc32)c1C 269432038 RCCHZRHCQNYFED-CQSZACIVSA-N 283.375 3.179 0 50 CGAA O=C(O)c1c(-c2ccccc2)ccnc1Br 66323323 VKPBLUQYGASBMQ-UHFFFAOYSA-N 278.105 3.209 0 50 CGAA in-vitro Cc1noc(C)c1-c1ccc(OC[C@H]2C[N@]2CC2CC2)cc1 1875380892 DGKNTPGKWZEINZ-UZLBHIALSA-N 298.386 3.431 0 50 CGAA Cc1cc(C(=O)NCCc2cc3ccccc3o2)ccc1N 170681287 VGRMLSYSPLCQTA-UHFFFAOYSA-N 294.354 3.296 0 50 CGAA CCN(Cc1ccc(Cl)s1)C(=O)CCc1c[nH]cn1 170607894 GQEQDVYSCZTOAR-UHFFFAOYSA-N 297.811 3.106 0 50 CGAA O=C(N1CCC[C@@H](c2ccccc2)CC1)C1(O)CCCC1 171212889 PIVQCRIWGUWLRS-MRXNPFEDSA-N 287.403 3.088 0 50 CGAA CCCC1(c2nc(-c3nccc4[nH]ccc34)no2)CC1 556327820 BRGADFSBVYGZAX-UHFFFAOYSA-N 268.320 3.445 0 50 CGAA CCc1oc(C(=O)NC(C)(C)C2CCCC2)cc1C(=O)O 585080763 DCYYDYITCQNQCH-UHFFFAOYSA-N 293.363 3.239 0 50 CGAA FC(F)(F)Cn1ncnc1[C@H]1C[C@@H]1c1ccccc1 1616138098 XTKLUEFPRAJREL-MNOVXSKESA-N 267.254 3.112 0 50 CGAA CCO[C@@H](C)c1nnc2n1-c1cc(C)c(Cl)cc1OC2 1772819237 QWJIDHWKPBYYDF-VIFPVBQESA-N 293.754 3.219 0 50 CGAA Cc1n[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1 5730066 RGGSZUSXULLGER-UHFFFAOYSA-N 275.377 3.212 0 50 CGAA COc1cccc(C(=O)Nc2cc(C(C)(C)C)on2)c1 12381626 DAVRGYMMQHVJRR-UHFFFAOYSA-N 274.320 3.233 0 50 CGAA Cc1ccccc1C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 13668457 HBRPFFMUPLRFDX-HUUCEWRRSA-N 288.435 3.093 0 50 CGAA Nc1nc(/C=C/c2cccs2)nc(-c2ccccc2O)n1 5274341 WGTSXENWDPRVPS-BQYQJAHWSA-N 296.355 3.058 0 50 CGAA Cc1ccc2ncccc2c1-c1nccn1[C@H]1CCOC1 1857701731 ZIZJXDXLSWZFKB-ZDUSSCGKSA-N 279.343 3.368 0 50 CGAA FC(F)(F)Oc1cccc(I)c1 2572865 UQZXQSQWKJZHCD-UHFFFAOYSA-N 288.006 3.190 0 50 CGAA in-vitro O=C(CC1CCOCC1)N[C@@H]1C[C@H]1c1ccc(Cl)cc1 117144575 FRWHWHOATPHTTR-LSDHHAIUSA-N 293.794 3.129 0 50 CGAA O=C(Nc1ccc2c(c1)COC2=O)c1cccc(Cl)c1 4868965 FHODEIXXDAVHNC-UHFFFAOYSA-N 287.702 3.263 0 50 CGAA Cc1ccc(C(=O)C[C@@H]2OC(=O)c3ccccc32)o1 8980316 RLDZQMQPPPOPHG-AWEZNQCLSA-N 256.257 3.073 0 50 CGAA O=C(O)c1cc(OCC(F)(F)F)cc(C(F)(F)F)c1 1848350219 IOVIMKLWUBCGSL-UHFFFAOYSA-N 288.143 3.345 0 50 CGAA COCc1csc(CNC[C@]2(O)CCCC(C)(C)C2)c1 657442316 AWJBYQUCNZDPLA-INIZCTEOSA-N 297.464 3.315 0 50 CGAA CCC(=O)N[C@H](C)c1nc2ccccc2n1CC(C)C 200865 VBBDCINPCPQGSY-GFCCVEGCSA-N 273.380 3.280 0 50 CGAA Cc1ccc(-n2ncc3c(NC(C)C)ncnc32)c(C)c1 425591 HUTAQGAUASDEJF-UHFFFAOYSA-N 281.363 3.253 0 50 CGAA CC(=O)Nc1ccc(Cl)c(NC(=O)c2ccco2)c1 451397 XIFYPJKJVZSDKT-UHFFFAOYSA-N 278.695 3.144 0 50 CGAA COc1ccc(-c2nc3ccc(C)cn3c2C=O)cc1OC 1527719 IFFIYUJDNXUGFW-UHFFFAOYSA-N 296.326 3.139 0 50 CGAA O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 3457158 CCUFHQQWZTVOCR-UHFFFAOYSA-N 253.710 3.091 0 50 CGAA COc1ccccc1NC(=O)Nc1cccc(C(=O)O)c1 6726214 KCCBJMFECKPSCB-UHFFFAOYSA-N 286.287 3.037 0 50 CGAA Nc1ccc2nc(-c3ccc(Br)cc3)cn2c1 8730152 NFWJVVNBLLWLFM-UHFFFAOYSA-N 288.148 3.346 0 50 CGAA C[C@H]1CCC[C@@H](C(=O)N2CCCN(C3CCCC3)CC2)C1 172941259 ZDZUBEPAYMATCB-JKSUJKDBSA-N 292.467 3.290 0 50 CGAA CCc1c(C)sc2ncnc(NCc3cnc(C)cn3)c12 65372123 MVLSCRQWPZCYHC-UHFFFAOYSA-N 299.403 3.273 0 50 CGAA CC1(C)C[C@@H](NC(=O)C(C)(C)C)c2ccccc2O1 72117662 BFBBLACBYWIPDH-GFCCVEGCSA-N 261.365 3.451 0 50 CGAA C[C@H]1CCC[C@@H](C(=O)Nc2nc(O)c3ccccc3n2)C1 607490259 QNTJMMLGBMXBEB-WDEREUQCSA-N 285.347 3.100 0 50 CGAA Cc1noc(C)c1CCC(=O)N1CC[C@@H]1c1cccs1 216523853 ZIUBRRCFEAHSDX-CYBMUJFWSA-N 290.388 3.259 0 50 CGAA COC(=O)c1cccc(C(F)(F)F)c1Br 47202243 QMJPSZMMZSUXFE-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA O=C(NCc1cccc2[nH]ccc12)C1Cc2ccccc2C1 426740690 ZMUBNLSSBCFMPV-UHFFFAOYSA-N 290.366 3.199 0 50 CGAA C[C@@H](C1CC1)N(C)C(=O)CCc1ccc2[nH]ccc2c1 179789173 OYQVEBPVOUROCW-LBPRGKRZSA-N 270.376 3.357 0 50 CGAA Cc1ccc([C@@H]2CCCN2C(=O)CC[C@@H]2CCOC2)o1 267570567 NOWNLPQNLPKPAY-KGLIPLIRSA-N 277.364 3.068 0 50 CGAA CC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1nccs1)C2 95385281 DASKHSHLBJXFEB-LSDHHAIUSA-N 291.464 3.006 0 50 CGAA NC(=O)c1cccc2c(-c3cccc(CO)c3)cccc12 96148254 BGRFRZCRNVXIGM-UHFFFAOYSA-N 277.323 3.098 0 50 CGAA CCCc1noc(-c2ccc(-c3cc[nH]n3)cc2)n1 95382405 HRAFADGCENKYHU-UHFFFAOYSA-N 254.293 3.079 0 50 CGAA Cc1cnc(C(=O)NC[C@@H]2CCC[C@@H]2c2ccccc2)o1 296503049 YASKQXGLVGXOCT-LSDHHAIUSA-N 284.359 3.297 0 50 CGAA CC1CCN(c2ccc(C=O)c(Br)c2)CC1 230545737 SCBBYRRTKGMGNZ-UHFFFAOYSA-N 282.181 3.498 0 50 CGAA C[C@@H]1CN2CCC[C@@H]2CN1Cc1cnc(-c2ccccc2)o1 864091445 VUVBSIPKOBLLNK-GDBMZVCRSA-N 297.402 3.010 0 50 CGAA CC[C@@H](C)[C@@H](C)C(=O)NCc1ccccc1-n1ccnc1 183373299 QWKOGTPUQLNCBC-ZIAGYGMSSA-N 285.391 3.171 0 50 CGAA CC(C)(C)c1nc(COc2cccc3ncoc23)no1 864235229 MSDGBPSKKZJMPN-UHFFFAOYSA-N 273.292 3.087 0 50 CGAA CC1(CCC(=O)N[C@H](Cn2ccnc2)c2ccccc2)CC1 584895594 RBBZYBFVYHPPAS-MRXNPFEDSA-N 297.402 3.321 0 50 CGAA CC(C)(C)C[C@@H](O)CNCc1cc2c(Cl)nccc2o1 585137341 TWZZKICHDUBPMU-SNVBAGLBSA-N 296.798 3.368 0 50 CGAA O=c1oc2cc(Cl)ccc2n1Cc1ncc(C2CC2)o1 270454854 JPYCKOBJMCNJIH-UHFFFAOYSA-N 290.706 3.162 0 50 CGAA O=C([C@@H]1CCCS1)N1CCC[C@@H](c2ccncc2)CC1 952991588 BGQDWWOXSRPDKM-HIFRSBDPSA-N 290.432 3.073 0 50 CGAA C[C@]1(C(=O)O)CCN(Cc2cccc(-c3ccncc3)c2)C1 1875270551 VJEFLRHLERVDII-SFHVURJKSA-N 296.370 3.045 0 50 CGAA COc1cccc(-n2nc(C)nc2[C@@H]2OC[C@@H]3CCC[C@@H]32)c1 1875348698 ZINLJWMBCQUVTF-VBNZEHGJSA-N 299.374 3.072 0 50 CGAA C=CC(=O)N(Cc1ccc(N(C)C)nc1)C[C@@H]1CC=CCC1 1875376415 WIAMQUGYWYXVCN-OAHLLOKOSA-N 299.418 3.019 0 50 CGAA O=C(NCc1cccnc1)c1cc[nH]c1-c1ccccc1 1875342199 CPLLWPMSNRQVSA-UHFFFAOYSA-N 277.327 3.007 0 50 CGAA C=CC(=O)N(Cc1sncc1C)c1ccccc1C 1875389033 ZAXDPUDMXWWKMJ-UHFFFAOYSA-N 272.373 3.479 0 50 CGAA CSc1cncc(C(=O)N2CC[C@H](c3ccccc3)C2)c1 1875320039 DHPYJPIQWBUMAX-AWEZNQCLSA-N 298.411 3.433 0 50 CGAA CC(C)c1nocc1C(=O)NCc1cccc2occc12 888100480 RKHKXARZALMEQV-UHFFFAOYSA-N 284.315 3.474 0 50 CGAA CCOc1ccccc1C(=O)N(C)c1ccc(Cl)cn1 109732454 BNQNVDTUENLCKT-UHFFFAOYSA-N 290.750 3.410 0 50 CGAA CO[C@H]1CC[C@@H](NC(=O)Nc2cc(C)cc3cccnc23)C1 189756488 OLPKQQXRZAENLQ-KGLIPLIRSA-N 299.374 3.232 0 50 CGAA Cc1cc(F)cc([C@]2(F)CCN(C[C@@H](O)C(C)(C)C)C2)c1 563567040 XWJLMSNGXKGHEN-WBVHZDCISA-N 297.389 3.412 0 50 CGAA CC1(C)C[C@H]1C(=O)Nc1cccc(OCCF)c1 123833621 IHYNCUZXOKQVGF-LBPRGKRZSA-N 251.301 3.020 0 50 CGAA Cc1ccc(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)cc1C 5073869 XDHQBIZRSSEWNK-YESZJQIVSA-N 291.435 3.306 0 50 CGAA C[C@H]1CN(CCOc2ccc3ccccc3c2)C[C@@H](C)O1 16247838 OOKYQHHMIVTWOH-GASCZTMLSA-N 285.387 3.328 0 50 CGAA CCCNC(=O)Cc1coc2c(C)c(C)cc(C)c12 16607100 IREORQYGQBMYFK-UHFFFAOYSA-N 259.349 3.427 0 50 CGAA FC1(F)CCN(c2ncccc2C(F)(F)F)CC1 169725699 AQQGAXKVYHZZGQ-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA Cc1ccc(OCCNC(=O)CCc2ccccc2)cc1 3153557 CLCKGWZMNZZFTA-UHFFFAOYSA-N 283.371 3.123 0 50 CGAA Cc1nccc(-c2cccc(NCCC(C)(C)O)c2)n1 488115906 WPHBJWDVENPYTG-UHFFFAOYSA-N 271.364 3.025 0 50 CGAA CNc1nccnc1-c1ccc(F)cc1C(F)(F)F 126205931 ROLZQECGERSHSY-UHFFFAOYSA-N 271.217 3.343 0 50 CGAA Clc1ccc(-c2nnc(-c3cccnc3)o2)cc1 177538 JAHJWDNCTSUVSA-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA CCCCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 6726843 GTAUQDKGHWHKCV-UHFFFAOYSA-N 269.410 3.106 0 50 CGAA C[C@H]1CC[C@H]2CN=C(N[C@H](C)c3ccc4c(c3)CCC4)N2C1 2325864691 XCABRJWIWTWZGC-IYOUNJFTSA-N 297.446 3.296 0 50 CGAA Cc1nccc(NCc2c(C)nn(C)c2C)c1Cl 225407057 JUAXOPHMZHDLBQ-UHFFFAOYSA-N 264.760 3.006 0 50 CGAA CCOc1ccc(NC(=S)Nc2ccccn2)cc1 96838 MSYXWXRWGGQMFQ-UHFFFAOYSA-N 273.361 3.289 0 50 CGAA Cc1ccc2c(=O)c(C(=O)c3cccs3)coc2c1 127768 CQYPNBZMQNYREY-UHFFFAOYSA-N 270.309 3.394 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 130314 NQUKYTXPMUKVOZ-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA Cc1ccc(SCC(=O)Nc2cc(C)on2)cc1 140967 VNZQJMNREXWNFT-UHFFFAOYSA-N 262.334 3.022 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(OC)c1 369250 BIZZWNQAIIBRPE-INIZCTEOSA-N 285.343 3.491 0 50 CGAA Cc1cccc(NC(=O)Cc2ccccc2Cl)n1 372206 WPXSTXGPFABBSX-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA Cc1cccc(Cl)c1NC(=O)C[C@H](C)N1CCCC1 394452 XBJKYRAEEGVECH-LBPRGKRZSA-N 280.799 3.461 0 50 CGAA CCOc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 617718 WSNBLVMGZSSDNX-UHFFFAOYSA-N 295.335 3.025 0 50 CGAA Cc1cccc(OC[C@H](O)Cn2cnc3ccccc32)c1C 621430 HZGCMTSBFZJLRP-OAHLLOKOSA-N 296.370 3.093 0 50 CGAA CCCC[C@@H](CC)CNS(=O)(=O)c1ccc(F)cc1 2772228 LVSVXJROALCKHA-GFCCVEGCSA-N 287.400 3.320 0 50 CGAA CC(C)c1cc(CN2Cc3ccccc3CCC2=O)no1 2356159705 NJDVRQYFGGGOFA-UHFFFAOYSA-N 284.359 3.273 0 50 CGAA C[C@@H](NC(=O)CCCc1ccccc1)c1ccncc1 4750583 OBWQSJVHKCHDPD-CQSZACIVSA-N 268.360 3.282 0 50 CGAA COCCNCc1ccc(-c2ccc(Cl)cc2)o1 4868670 GAWJXYYFFHJFCS-UHFFFAOYSA-N 265.740 3.336 0 50 CGAA CC1=C(C)C[C@H](C(=O)Nc2ccccc2F)[C@@H](C(=O)O)C1 4902282 UULPFEWSKCWMFT-RYUDHWBXSA-N 291.322 3.211 0 50 CGAA C[C@H]1CC2(CCCC2)N2C(=O)C(=O)c3cc(F)cc1c32 6668376 PEWOKABNOXENPC-VIFPVBQESA-N 273.307 3.175 0 50 CGAA Cc1ccc(-n2nc(C(F)(F)F)cc2O)cc1C 100072172 UDTWXPSNSZWLHO-UHFFFAOYSA-N 256.227 3.214 0 50 CGAA Cc1ccn(-c2cc(Cl)ccc2[C@@H](O)C(F)(F)F)n1 59096708 YBMVIGVXVXAKDM-LLVKDONJSA-N 290.672 3.430 0 50 CGAA O=C(Nc1c(F)cccc1NC1CC1)c1cncs1 345756267 ANOCHKHATOQIPV-UHFFFAOYSA-N 277.324 3.109 0 50 CGAA C[C@@H](Oc1ccccc1Cl)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 103477191 XENJIMNXQLZSMD-UHXUPSOCSA-N 293.794 3.412 0 50 CGAA CC1(C)CC(NC(=S)NC2CCCCC2)CC(C)(C)N1 9601523 TYTDUOBGRQZZGV-UHFFFAOYSA-N 297.512 3.092 0 50 CGAA Cc1ccnc(N[C@H]2CCN(c3ncccc3Cl)C2)c1 347745400 WBMKHPNKCLQDGY-LBPRGKRZSA-N 288.782 3.129 0 50 CGAA Cc1nc(N2CCCC2)nc(-c2cccc(O)c2)c1C 65395781 LHDWJDHCBSNSJD-UHFFFAOYSA-N 269.348 3.066 0 50 CGAA CCCCOc1ccc(CN2CCC[C@@H](CO)C2)cc1 23281573 YVIWHNNMHVYXMF-MRXNPFEDSA-N 277.408 3.070 0 50 CGAA c1nc2c(c(Oc3ccc(-c4nnco4)cc3)n1)CCCC2 151610929 POIQQIWQVKIMIK-UHFFFAOYSA-N 294.314 3.198 0 50 CGAA Cc1cnc(C)c(NCc2cc3ccccc3[nH]2)n1 302240788 XPTWDTJLIGAYOR-UHFFFAOYSA-N 252.321 3.187 0 50 CGAA Cc1cc(C(=O)N2CCC(c3ccccc3CO)CC2)co1 328587823 JGHGMTWXQQGKSU-UHFFFAOYSA-N 299.370 3.100 0 50 CGAA Fc1cc(Br)c(F)c(Br)c1 63339614 QTZSKHCRRPXONC-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA CC(C)Cc1cc(C(=O)N2CCC[C@H]2c2ccccn2)no1 65406509 SYLRVVAXUZYACL-INIZCTEOSA-N 299.374 3.245 0 50 CGAA CCc1[nH]ccc1C(=O)N[C@@H](C)c1ccc(F)cc1F 285167794 YRNRFSGKDOCHBM-VIFPVBQESA-N 278.302 3.346 0 50 CGAA Cc1cccn2cc(CNc3ccc(F)cc3)nc12 1430010 MEIOTKJZLMWLEP-UHFFFAOYSA-N 255.296 3.394 0 50 CGAA Cc1cnccc1CNC(=O)c1scc2c1CCCC2 219763415 TYHIGRYEZBLRNX-UHFFFAOYSA-N 286.400 3.260 0 50 CGAA Cc1ccc(C(=O)N2CC[C@@H](Cc3ccncc3)C2)cc1F 363717105 DAYXUNCIWGSASP-HNNXBMFYSA-N 298.361 3.234 0 50 CGAA CCCc1ncc(CNCc2cnc(C(C)(C)C)nc2)o1 449610104 FDYZMPDJLZSPRF-UHFFFAOYSA-N 288.395 3.004 0 50 CGAA C[C@H](NC(=O)c1ncccc1Cl)C1CCCC1 335586682 SWOCJTPEMFIVIE-VIFPVBQESA-N 252.745 3.044 0 50 CGAA Nc1cc(-c2ccc(C(F)(F)F)cn2)c2cc[nH]c2n1 72147442 IMZCGJSSSXVHLD-UHFFFAOYSA-N 278.237 3.226 0 50 CGAA Cc1ccc(NC(=O)N(Cc2ccccn2)C2CC2)c(C)n1 176725174 YFHOHWBSULKKDK-UHFFFAOYSA-N 296.374 3.290 0 50 CGAA Cc1ccccc1O[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 225273043 RXWAGMIDSQCZLQ-AJNGGQMLSA-N 273.376 3.067 0 50 CGAA CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F 43207055 QUHARGDBJJUOEB-UHFFFAOYSA-N 293.269 3.124 0 50 CGAA investigational CO[C@@H](C)c1ccc(-c2cc(OC(C)C)nc(=N)[nH]2)cc1 426509294 FNIWCNUKVODPCP-NSHDSACASA-N 287.363 3.051 0 50 CGAA COC(=O)c1oc([C@@H](C)N[C@H](C)c2ccncc2)cc1C 181593988 STQZTYKGQXKRTD-VXGBXAGGSA-N 288.347 3.181 0 50 CGAA CCc1ccc(CN(C)c2ncnc3cc(F)ccc23)nc1 91563486 SZLMYZIXXWRIKU-UHFFFAOYSA-N 296.349 3.363 0 50 CGAA C[C@H](O)c1ccc(CNc2ccncc2Cl)cc1 180428684 JOGXIPHTIAMKSV-JTQLQIEISA-N 262.740 3.400 0 50 CGAA CCC(=O)NCc1cccc(-c2ccc(F)c(CO)c2)c1 96159755 APJNRUPEQSOCIT-UHFFFAOYSA-N 287.334 3.011 0 50 CGAA CC[C@@]1(C(=O)O)CCCN(Cc2ccccc2SC)C1 91563418 RAHUWVLNOXFYTQ-MRXNPFEDSA-N 293.432 3.485 0 50 CGAA CCn1ccc2cc(-c3nc([C@@H]4CCOC4)no3)ccc21 96162371 OPZZSJOPVVJZQU-CYBMUJFWSA-N 283.331 3.215 0 50 CGAA Cc1cc(CN2CC[C@H](n3cnc4c3CCCC4)C2)c(C)o1 299753594 YSPKXFXKLFLHIY-INIZCTEOSA-N 299.418 3.419 0 50 CGAA CC[C@@H](NC1CSCCSC1)c1nccs1 534662723 DJCOXCZHUQVOGI-SNVBAGLBSA-N 274.480 3.032 0 50 CGAA c1ccc([C@@H](CNCc2ncc[nH]2)N2CCCCCC2)cc1 952960193 ICIMHHVRPHMZQG-QGZVFWFLSA-N 298.434 3.117 0 50 CGAA CCOc1ccc([C@H](CC)NCc2nccn2C)cc1 952970459 AMAMSAIODPTTLC-HNNXBMFYSA-N 273.380 3.060 0 50 CGAA C[C@H]1CN(C(=O)c2sccc2Cl)C[C@]1(O)C1CCC1 1565530447 QDSJIZLTTYUQPG-LKFCYVNXSA-N 299.823 3.025 0 50 CGAA COCc1cc(CN[C@@H]2[C@@H](C)[C@@H](OC)C2(C)C)ccc1F 170065549 DADBXLONBCOFHL-HFBAOOFYSA-N 295.398 3.121 0 50 CGAA CCc1cnccc1NC(=O)[C@H]1CCc2cc(C)ccc2O1 280009441 DVJIBIRVAKXXNT-QGZVFWFLSA-N 296.370 3.285 0 50 CGAA CO[C@H]1C[C@@H](CN(C)[C@@H](C)c2ccc(Cl)cc2)N(C)C1 685434599 FTNMLMFXWCMUJS-RCBQFDQVSA-N 296.842 3.052 0 50 CGAA FC(F)(F)c1cccc(OCCO[C@H]2CCCCO2)n1 193423688 KTNRWGHHJIBIND-LBPRGKRZSA-N 291.269 3.022 0 50 CGAA CO[C@H]1CCCN(c2cc(C)c3cc(F)ccc3n2)C1 1506430187 XOLKATUFJOJGHC-ZDUSSCGKSA-N 274.339 3.298 0 50 CGAA CO[C@H](C)c1nnc(NC(=O)c2ccccc2Cl)s1 1529192398 VGXBQOGSYOURDN-SSDOTTSWSA-N 297.767 3.151 0 50 CGAA CCOC(=O)c1csc(-c2cccc(F)c2)n1 16678743 XFUVBMWVICIKSW-UHFFFAOYSA-N 251.282 3.126 0 50 CGAA in-vitro Oc1ccc(-c2ccc3nccn3n2)cc1OC(F)(F)F 1772807807 BBRNIFIJUSOXEY-UHFFFAOYSA-N 295.220 3.001 0 50 CGAA Cc1ccccc1CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 251162769 MGQXLYCWRGIGKJ-KBMXLJTQSA-N 273.376 3.213 0 50 CGAA COc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1 5322011 ICZLZCZUVVJPFC-UHFFFAOYSA-N 280.331 3.092 0 50 CGAA CCC(=O)N1CCO[C@@H](Cc2cccc3ccccc23)C1 19760084 OENAKUKVAWWUKW-INIZCTEOSA-N 283.371 3.020 0 50 CGAA O=C(COc1ccc(F)cc1)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857695831 ZQHLPGZQCCNLIN-ZENOOKHLSA-N 291.366 3.147 0 50 CGAA CCc1cnc([C@@H](C)NC(=O)NCC=C(C)C)s1 252485373 GSMMKXXAGLPPOJ-SNVBAGLBSA-N 267.398 3.032 0 50 CGAA CN1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704314639 VEGAFPOQEDULPM-GOSISDBHSA-N 279.387 3.053 0 50 CGAA CC(C)[C@H](F)C(=O)Nc1ccccc1N=c1cc[nH]cc1 834794543 AYWQXGOZBNEXTQ-HNNXBMFYSA-N 287.338 3.180 0 50 CGAA COCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 7539883 VNKHSRPVOVIROR-UHFFFAOYSA-N 283.730 3.475 0 50 CGAA CCc1cc(NC(=O)[C@H]2CC[C@@H](C3CC3)N2)ccc1C 407281206 UKXFZTUAIXZKEF-JKSUJKDBSA-N 272.392 3.027 0 50 CGAA CC1(C)Oc2cc(-c3ccnc4[nH]ccc34)ccc2NC1=O 2325861661 WUASCJRPLOTHMK-UHFFFAOYSA-N 293.326 3.339 0 50 CGAA Cn1ncc2ncc(-c3csc(C(F)(F)F)n3)cc21 2325863133 XEWMPEWRPJGMBW-UHFFFAOYSA-N 284.266 3.111 0 50 CGAA C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccc4c(c3)CCC4)N2C1 2325864690 XCABRJWIWTWZGC-HBUWYVDXSA-N 297.446 3.296 0 50 CGAA C[C@H](CN1CCCCC1)OC(=O)c1ccccc1Cl 549884 GYPYGHLVRFWZAF-GFCCVEGCSA-N 281.783 3.371 0 50 CGAA Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1F 619856 ALMKQHFQCZKXAB-UHFFFAOYSA-N 279.336 3.243 0 50 CGAA CCN(C(=O)Cc1ccc(F)cc1)c1ccccc1 859662 TZDDGBYRGLDYPL-UHFFFAOYSA-N 257.308 3.421 0 50 CGAA CCOC(=O)CC(=O)c1cc(Cl)cc(Cl)c1 2575929 XYMHCPKOFUYEPU-UHFFFAOYSA-N 261.104 3.129 0 50 CGAA C[C@H]1CCN1c1noc(-c2ccc(Cl)cc2)c1C(=O)O 2356144716 JTBCXIITLUJIQP-QMMMGPOBSA-N 292.722 3.292 0 50 CGAA CN(C)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 2750813 SXZIQUCLTKXTBR-IAGOWNOFSA-N 280.371 3.495 0 50 CGAA O=C(O)CSCc1ccc(Cl)c(Cl)c1 3887629 OFVMNFRRKKQRTL-UHFFFAOYSA-N 251.134 3.311 0 50 CGAA COc1ccc([C@H](C)NC(=O)Cc2ccccc2OC)cc1 6699812 CZXKQSQSGOHZIH-ZDUSSCGKSA-N 299.370 3.124 0 50 CGAA O=C(Nc1ccc(Br)cc1)Nc1ccon1 6727162 UFTUOOVGJUKHJP-UHFFFAOYSA-N 282.097 3.081 0 50 CGAA O=C(Nc1ccccc1F)N1CCc2ccccc21 6730784 KGMKEDFLALOHCW-UHFFFAOYSA-N 256.280 3.420 0 50 CGAA O=C(c1noc2c1CCCCC2)N1CCc2ccccc21 6999993 IDTGAMWXZANNES-UHFFFAOYSA-N 282.343 3.146 0 50 CGAA c1cc(-c2nc(Cc3ccsc3)no2)c2nccnc2c1 20208114 DODPOAGDZNCWHD-UHFFFAOYSA-N 294.339 3.332 0 50 CGAA CCN(Cc1cnn(CC)c1)C(=O)C/C=C/c1ccccc1 55099080 JBOLVVOQBKOBMR-DHZHZOJOSA-N 297.402 3.355 0 50 CGAA C[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1cccnc1 143739366 AKBOKKDWXINANS-SNVBAGLBSA-N 292.741 3.294 0 50 CGAA Cc1cc2cc(CNC(=O)c3cc(Cl)c[nH]3)ccc2[nH]1 356817373 USPFAHKSMATPFN-UHFFFAOYSA-N 287.750 3.388 0 50 CGAA c1cc(NCc2csc(C3CC3)n2)n(CC2CC2)n1 123895000 RHMVZJXDQVUYCT-UHFFFAOYSA-N 274.393 3.239 0 50 CGAA Cc1nc(N2CCOCC2)sc1Cc1ccccc1F 435681347 HXAVUYSFHGITPX-UHFFFAOYSA-N 292.379 3.018 0 50 CGAA O=C(NC[C@H]1CCCC1(F)F)C1(c2ccc(F)cc2)CC1 452859093 XKWLYNACICVHNS-GFCCVEGCSA-N 297.320 3.409 0 50 CGAA O=C(O)c1ccc(-c2cc(F)cc3cccnc23)nc1 215279814 DUFNPAHYDRIRIT-UHFFFAOYSA-N 268.247 3.134 0 50 CGAA c1ccc(CO[C@@H]2CCCN(Cc3ccsc3)C2)nc1 72150498 WRLVAMLIZDWVPU-MRXNPFEDSA-N 288.416 3.324 0 50 CGAA CC1(C)CC[C@@H](c2nc(-c3ccn4cncc4c3)no2)O1 289228907 NTYXHAFFOATEIS-LBPRGKRZSA-N 284.319 3.014 0 50 CGAA COc1cc(F)cc2sc(NC(=O)[C@@H](C)C3CC3)nc12 178476883 GFGMJIGIEQVALP-ZETCQYMHSA-N 294.351 3.429 0 50 CGAA CC(C)(C(=O)O)c1c[nH]c2ccc(Br)cc12 82631040 WRNKZSXGGRQWCI-UHFFFAOYSA-N 282.137 3.293 0 50 CGAA Cc1ccc2c(c1)[C@H](NC(=O)Cc1cccnc1)CCC2 179747926 GOZMYVPNSQCGIT-QGZVFWFLSA-N 280.371 3.126 0 50 CGAA CC(C)=CC[C@]1(CO)CCCN(Cc2csc(C)n2)C1 91769544 NCDJBFHPEDLREK-MRXNPFEDSA-N 294.464 3.382 0 50 CGAA CCCCn1ccnc1C1CCN(C(=O)OCC)CC1 92081541 TXCLUTRSYQAGJP-UHFFFAOYSA-N 279.384 3.019 0 50 CGAA CCOC(=O)c1sc(-c2ccc(C)cc2)nc1O 95626665 HTQNUGGPEURDFS-UHFFFAOYSA-N 263.318 3.001 0 50 CGAA CC[C@@H](C)[C@H](C)C(=O)NCc1ccccc1-n1ccnc1 183373337 QWKOGTPUQLNCBC-KGLIPLIRSA-N 285.391 3.171 0 50 CGAA C[C@H](CN(C)Cc1ncccc1C(=O)O)C1CCCCC1 629371547 HYABPIBUTNOSBX-CYBMUJFWSA-N 290.407 3.428 0 50 CGAA O=C(Nc1ccccc1OC[C@H]1CCCO1)c1ccoc1 828207527 RJCNWQPPGPFOOE-CYBMUJFWSA-N 287.315 3.090 0 50 CGAA c1ccc(-c2csc(CCN[C@H]3CCCOC3)n2)cc1 584897722 WBOKMFXZEXZHNL-AWEZNQCLSA-N 288.416 3.121 0 50 CGAA Cc1ccccc1C1(N[C@H](C)CCn2cccn2)CC1 670454829 XNBQRRMNOMZDEP-OAHLLOKOSA-N 269.392 3.249 0 50 CGAA O=S(=O)(CCC1CCCC1)Nc1ccc2cc[nH]c2c1 1875326546 KXDOKXXMLSJADF-UHFFFAOYSA-N 292.404 3.490 0 50 CGAA CC[C@@H]1C=CCN1C(=O)c1ccc(C)c(F)c1F 952962892 GIICYFFOHAHFNW-SNVBAGLBSA-N 251.276 3.064 0 50 CGAA C=CC(=O)Nc1cccc(CCN2CCC(C)CC2)c1 1336701439 HVFZQYBYCDTKHD-UHFFFAOYSA-N 272.392 3.086 0 50 CGAA COc1ccc(F)c(CN2CCO[C@H]3CCCC[C@@H]32)c1F 1565509200 LDOQUZDNFXYWIC-KBPBESRZSA-N 297.345 3.117 0 50 CGAA Oc1cc(F)c(-c2ccn3ccnc3c2)cc1Cl 1245669474 HDFCILXAMKPPIF-UHFFFAOYSA-N 262.671 3.499 0 50 CGAA COC1CC(N[C@@H](C)Cc2cn(C)c3ccc(F)cc23)C1 414568210 MTCMFIYGSGFGLJ-QGLTVNCISA-N 290.382 3.015 0 50 CGAA Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2cn[nH]c2C)C1 172367258 DAAGYLCZMNHNRX-OCCSQVGLSA-N 283.375 3.045 0 50 CGAA O=C(Nc1ccsc1)[C@@H]1C[C@H]1C(=O)Nc1ccsc1 195145505 KDWSUIBNWGNCPE-GHMZBOCLSA-N 292.385 3.023 0 50 CGAA C[S@](=O)Cc1cc(NCc2cccnc2)ccc1Cl 195558997 KHQDAEHKQXKATC-IBGZPJMESA-N 294.807 3.226 0 50 CGAA O=C(Nc1cccc(Cl)c1)[C@H](O)c1ccccc1 202069 CADMDMWOLUWICO-CYBMUJFWSA-N 261.708 3.012 0 50 CGAA COc1ccccc1CCCNc1nc(C)cc(C)n1 1704304159 OZSRMNYAUKFOCZ-UHFFFAOYSA-N 271.364 3.147 0 50 CGAA CCc1ccc(O[C@@H](C)c2n[nH]c(=S)n2C)cc1 5908912 XDNIAMZOUKRHDH-VIFPVBQESA-N 263.366 3.180 0 50 CGAA in-vitro CCc1ccc(O[C@H](C)c2n[nH]c(=S)n2C)cc1 5908914 XDNIAMZOUKRHDH-SECBINFHSA-N 263.366 3.180 0 50 CGAA in-vitro O=C(Cc1cccs1)Nc1cc(Cl)cc(C(=O)O)c1 147477631 ASSKGOSDAZXYSS-UHFFFAOYSA-N 295.747 3.281 0 50 CGAA CC(C)[C@@H](NC(=O)c1ccccc1)n1nnc2ccccc21 5284883 VKLRXHDWRMMGLE-INIZCTEOSA-N 294.358 3.016 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2F)c1 12742887 YJCRLQOZXUKTSO-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA O=C(Nc1nnc(CC2CCCC2)s1)c1ccco1 16604278 CPGILBYKKPULNZ-UHFFFAOYSA-N 277.349 3.116 0 50 CGAA O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12 17994427 AKHUKZJZNGHOJU-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA COc1ccc(/C=C/c2nc3ccccc3c(=O)o2)cc1 4302665 OHOYDHVGHWQFOE-DHZHZOJOSA-N 279.295 3.367 0 50 CGAA Cc1ccc(CCCCC(=O)N2CC[C@H](N)C[C@@H]2C)cc1 237486344 DDAIMYNJNFXIFV-RDJZCZTQSA-N 288.435 3.046 0 50 CGAA COc1ccc2nc(COc3ccccc3)[nH]c2c1 15833437 YUMCGIXEFOUWIH-UHFFFAOYSA-N 254.289 3.151 0 50 CGAA COc1cc2ccccc2cc1C(=O)N[C@H]1C=CCC1 1278586423 XQJZYKODESYLQP-AWEZNQCLSA-N 267.328 3.297 0 50 CGAA CN1Cc2cc(-c3cc(F)ccc3F)ccc2C1=O 1239712469 WZBAFOXATFZPJY-UHFFFAOYSA-N 259.255 3.217 0 50 CGAA CCCC[C@H](CC)C(=O)N1CCC[C@@H](C(=O)OCC)C1 2747695 RIBHHRMZZMFPRW-UONOGXRCSA-N 283.412 3.005 0 50 CGAA Cc1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1 288962 POINHXWFROVDGN-UHFFFAOYSA-N 268.312 3.343 0 50 CGAA COc1ccc(-c2csc(NC(C)=O)c2C(=O)O)cc1 445807 FXUOCLIBKYXXDZ-UHFFFAOYSA-N 291.328 3.080 0 50 CGAA Cc1ccc2nc(NC(=O)c3ccccc3)[nH]c2c1 344517723 DMHBVJPLBIKDNA-UHFFFAOYSA-N 251.289 3.124 0 50 CGAA CC(=O)c1ccccc1OCCCN1CCC[C@@H](C)C1 4842209 YOAIVRZPTNNSRI-CQSZACIVSA-N 275.392 3.390 0 50 CGAA C[C@@H](C(=O)Nc1nccs1)n1ccc2ccccc21 7463292 RTYUXEGXIGNCPA-JTQLQIEISA-N 271.345 3.298 0 50 CGAA CC[C@H]1CCCCN1CCCNC(=O)c1ccccc1C 10543004 ZJXWZJBCCQEXAJ-INIZCTEOSA-N 288.435 3.379 0 50 CGAA CNc1ccc(Br)c(C(F)(F)F)c1N 306574399 ITDCVOVSOIZYFL-UHFFFAOYSA-N 269.064 3.092 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 101789732 WTNJNMHBFKTCIN-OBJOEFQTSA-N 287.359 3.238 0 50 CGAA COc1ccc(CN(C)CC2CCOCC2)cc1Cl 179619240 WJIAYHPTKADEOO-UHFFFAOYSA-N 283.799 3.207 0 50 CGAA CN(Cc1ccc(F)c(F)c1)C[C@H](O)c1ccccc1 23280395 JINFOKYZHLOJQQ-INIZCTEOSA-N 277.314 3.130 0 50 CGAA c1ccc2c(c1)OCC[C@H]2c1noc(-c2ccoc2)n1 356557325 BHCZNVPHMPOVGL-GFCCVEGCSA-N 268.272 3.244 0 50 CGAA NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 53230 NEBLOWDPQKVZJW-UHFFFAOYSA-N 282.170 3.188 0 50 CGAA O=C(O)c1cnc(-c2ccc(OC(F)(F)F)cc2)s1 37343315 UULXHMJUWYLKIY-UHFFFAOYSA-N 289.234 3.407 0 50 CGAA COc1ccc(F)c(CN(C)CCC[C@@H]2CCCO2)c1 215023355 GNZKGWJILDJKPY-CQSZACIVSA-N 281.371 3.225 0 50 CGAA CCOc1ccc(C(=O)NCC[C@H]2CCO[C@@H](C)C2)cc1 343911698 RNCFQNOIXIIXNK-KBPBESRZSA-N 291.391 3.020 0 50 CGAA CN(Cc1nc[nH]n1)C(c1ccccc1)c1ccccc1 338318898 STUGNYTVBBCPSD-UHFFFAOYSA-N 278.359 3.026 0 50 CGAA CCCC[C@@H]1CCCN1C(=O)c1cc(-c2ccncc2)n[nH]1 71750962 IGCVVSVMHLJQCH-CQSZACIVSA-N 298.390 3.267 0 50 CGAA Cc1nnc2ncc(-c3ccc(F)cc3C(F)(F)F)cn12 426438515 BXYKXOLMRSTHRO-UHFFFAOYSA-N 296.227 3.258 0 50 CGAA CCc1ccc(-c2c(N3CCCC3)cnnc2O)cc1 426602587 ZDFPGFCOZDYPAQ-UHFFFAOYSA-N 269.348 3.012 0 50 CGAA Cc1cc(C)c2c(N3CCC4(CCCC4)C3)ncnc2n1 95371119 QSHFWEUVYLMJPZ-UHFFFAOYSA-N 282.391 3.412 0 50 CGAA COC(=O)c1cc(Br)cc(C(C)C)c1 98213424 ISLRAJZRPPGMFE-UHFFFAOYSA-N 257.127 3.359 0 50 CGAA CC[C@@H](NCc1scnc1C)c1cccc(OC)n1 863983907 NDAMVEFPRDVLTR-LLVKDONJSA-N 277.393 3.096 0 50 CGAA O=C(O)[C@H](c1c[nH]c2cccc(F)c12)C(F)(F)F 255187945 HUXJTBCPXISCFM-VIFPVBQESA-N 261.174 3.038 0 50 CGAA CCCCn1nc(C(C)C)nc1[C@H](CC)n1cccn1 822888655 BPPSNEMISVFTDD-ZDUSSCGKSA-N 275.400 3.398 0 50 CGAA Cc1nnsc1[C@@H](C)NC(=O)c1cccc2ccccc12 1875308307 ZJTCBGWKEOPQSC-SNVBAGLBSA-N 297.383 3.491 0 50 CGAA Cc1cc(Nc2ccccc2C(F)(F)F)nc(N)n1 72441278 IQCICAZNEVBOIP-UHFFFAOYSA-N 268.242 3.130 0 50 CGAA C[C@@H]1C[C@@H](NC(=O)C[C@@H](C)c2ccc(F)cc2)CS1 412591658 GXUHQSSMUQOVGT-JTNHKYCSSA-N 281.396 3.330 0 50 CGAA Cc1ccoc1C(=O)N1CC2(CCOCC2)c2ccccc21 189845910 APZWZMPJYYZVTA-UHFFFAOYSA-N 297.354 3.297 0 50 CGAA CCc1nccn1CCCNc1cccc(C(F)(F)F)n1 1506413218 IPQHCQOASVWJGB-UHFFFAOYSA-N 298.312 3.362 0 50 CGAA CCc1nn(C)c(NC(=O)C(C)(C)c2ccccc2)c1C 1529180401 IKFDWHHUBJCNOB-UHFFFAOYSA-N 285.391 3.207 0 50 CGAA Nc1nnc(SCc2ccc3cnccc3c2)n1C1CC1 1615055065 GPEOYCGBHWKRBV-UHFFFAOYSA-N 297.387 3.036 0 50 CGAA CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc21 1615057544 FOJPQZYCQRROQV-INIZCTEOSA-N 282.318 3.198 0 50 CGAA O=C(O)c1cncc(-c2ccccc2Br)c1 35630010 XTVUCKIPKHGAIW-UHFFFAOYSA-N 278.105 3.209 0 50 CGAA CCOc1cc(C=C(C)c2cnccn2)ccc1O 1857528400 MFYBNORJLKWIQS-UHFFFAOYSA-N 256.305 3.141 0 50 CGAA CCCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 5951017 PQQCTNHGXROILD-UHFFFAOYSA-N 263.337 3.381 0 50 CGAA CSc1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1 11947702 BOOPAZVCCLLOFC-OLZOCXBDSA-N 293.388 3.238 0 50 CGAA COc1ccccc1[C@@H](C)NC(=O)c1ccccc1C 15967044 RZHPEJXMIVONAJ-CYBMUJFWSA-N 269.344 3.495 0 50 CGAA CC(C)CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 19782428 ZEEYHHZHYLADCK-UHFFFAOYSA-N 294.826 3.030 0 50 CGAA CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2CC1=O 19898270 HIBBYIKNXPWWOI-NHYWBVRUSA-N 268.360 3.066 0 50 CGAA CC(C)(C)c1ncc(-c2cccc(CC(=O)O)c2)[nH]1 1875241726 ZHYAYLYMZMDEFK-UHFFFAOYSA-N 258.321 3.001 0 50 CGAA Cc1ccc([C@H](C)N(C)C(=O)c2cn3c(n2)CCC3)c(C)c1 335472461 SEPFOOPANLEQDP-AWEZNQCLSA-N 297.402 3.279 0 50 CGAA Cc1c[nH]nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 368109712 PIFFFENSYQUSMH-CYBMUJFWSA-N 296.374 3.239 0 50 CGAA COc1ccc(NC(=S)NC2CCCCC2)cc1OC 458831 NQVPVHDWXTVTOG-UHFFFAOYSA-N 294.420 3.323 0 50 CGAA O=C(NC[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 3136934 CNKASIVLMGMSGJ-LLVKDONJSA-N 288.269 3.006 0 50 CGAA Fc1ccccc1N1CCN(Cc2ccsc2)CC1 55543132 PZJZEYVTCPRXSB-UHFFFAOYSA-N 276.380 3.209 0 50 CGAA Cc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)O)c1Cl 401275354 ZYVQCKUJBYIMSH-NSHDSACASA-N 297.782 3.268 0 50 CGAA O[C@@H](COc1cccc2ccccc12)CN1CCCCC1 4851835 YIGFKEFULNCVMP-MRXNPFEDSA-N 285.387 3.065 0 50 CGAA CC[C@@H](C(=O)Nc1cnccn1)c1cccc(Cl)c1 2325850261 RRRCNPUHKKVUHP-GFCCVEGCSA-N 275.739 3.262 0 50 CGAA O=c1oc(-c2cccs2)nc2c1cnn2-c1ccccc1 64702 PEGLBLPCSHFSJR-UHFFFAOYSA-N 295.323 3.102 0 50 CGAA O=C(Nc1ccc(N2CCCCC2)cc1)c1ccncc1 119537 NTAPJMTVDZAAND-UHFFFAOYSA-N 281.359 3.324 0 50 CGAA CCSc1nnc(NC(=O)C(CC)CC)s1 441402 IGAMJWOCFOWANS-UHFFFAOYSA-N 259.400 3.025 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1 451087 SSWNGKHTGWPHJU-UHFFFAOYSA-N 276.386 3.183 0 50 CGAA C[C@H](Sc1ccccn1)C(=O)Nc1ccccc1 465271 UQEFJWLATZOVCF-NSHDSACASA-N 258.346 3.201 0 50 CGAA Cc1cccc(C)c1OCC(=O)N1CCc2ccccc2C1 615601 ALUOSUMBVMLDKR-UHFFFAOYSA-N 295.382 3.267 0 50 CGAA Cc1cccc(-n2cc(CO)c(-c3ccccc3)n2)c1 2544754 VPOGYTQUUJWTBL-UHFFFAOYSA-N 264.328 3.340 0 50 CGAA O=[S@](NCc1ccco1)C12CC3CC(CC(C3)C1)C2 4164540 GUFRCCFLFXLXAK-QTINRWAQSA-N 279.405 3.002 0 50 CGAA CC(=O)CCc1ccc(OCCN2CCC(C)CC2)cc1 4843139 HPAQPMKPALJCNV-UHFFFAOYSA-N 289.419 3.319 0 50 CGAA CC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1 6202727 TZGRVIZUVCTPFY-UHFFFAOYSA-N 287.812 3.197 0 50 CGAA Cc1ccc(NC(=O)CN2CCc3ccccc3C2)c(C)c1 6590621 KHZMVGJXFCZCEN-UHFFFAOYSA-N 294.398 3.300 0 50 CGAA COc1ccc(O[C@@H](C)C(=O)N2CCc3ccccc32)cc1 6703429 ALQACZLTHOFQNT-ZDUSSCGKSA-N 297.354 3.052 0 50 CGAA CC[C@H](C)N(Cc1ccsc1)C(=O)CC1=CCNCC1 55197971 QTXPNVVNYFOVPL-ZDUSSCGKSA-N 292.448 3.185 0 50 CGAA Cc1ccc(C)c(N2CCN(Cc3ccccn3)CC2)c1 55292129 FWAOUMHSNIEDLP-UHFFFAOYSA-N 281.403 3.021 0 50 CGAA Cc1ccc(C)c(OCCCCCN2CCOCC2)c1 23549881 PMDRFUIMEXWPOI-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA N[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1 66354492 LGSNQVMIVAHETM-ZWKOTPCHSA-N 266.388 3.003 0 50 CGAA CC(C)C[C@@H](N)C(=O)Nc1ccc2ccccc2c1 57385 JWHURRLUBVMKOT-OAHLLOKOSA-N 256.349 3.152 0 50 CGAA biogenic,in-vitro Cc1c(CN(C)C(=O)Nc2cccc(Cl)c2)cnn1C 2765907 FENZYKRKPOAFTI-UHFFFAOYSA-N 292.770 3.046 0 50 CGAA CC(C)CNC(=O)N1CCC[C@H]1c1cc(C(C)C)no1 35511514 XYNNCKMIGGGKHM-ZDUSSCGKSA-N 279.384 3.301 0 50 CGAA O=C1CCCCN1[C@@H]1CCCN(C/C=C/c2ccccc2)C1 363400626 MPXJCWAURSVBIL-WGLAMXGCSA-N 298.430 3.177 0 50 CGAA COc1ccccc1CNC(=O)Nc1ccccc1C 30988232 JHFOQLKEHLZVDQ-UHFFFAOYSA-N 270.332 3.325 0 50 CGAA Cc1noc(C)c1CN1C[C@@H](C)O[C@H](c2ccccc2)C1 138386699 LLINOOSDTOEBGA-PXAZEXFGSA-N 286.375 3.253 0 50 CGAA FC(F)(F)c1cnc(CCn2ccnc2)c(Cl)c1 82083222 NZJIWPZWAKBOEK-UHFFFAOYSA-N 275.661 3.193 0 50 CGAA CC[C@H](C)NC(=O)c1cc(NC(=O)C2CC2)ccc1Cl 230511602 WZTWOHGLFPNRSJ-VIFPVBQESA-N 294.782 3.217 0 50 CGAA Cc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)o1 91713966 YPMFKOIDVYHRGL-DLBZAZTESA-N 299.370 3.197 0 50 CGAA Cc1ocnc1C(=O)N(Cc1cccc(Cl)c1)C1CC1 97632069 SXQAZQCSXXDRTH-UHFFFAOYSA-N 290.750 3.441 0 50 CGAA C[C@@]12[C@H]3[C@H]4[C@@H]5[C@H]6[C@H]3[C@@H]3[C@@H]7[C@@H]8[C@H]([C@@H]31)[C@H]1C[C@H]8[C@@]3([C@H]5C[C@@H]4[C@]132)[C@H]67 253596519 SBVAJBWHNIVCBM-HGFVQDGISA-N 274.407 3.138 0 50 CGAA C[C@@H](NC(=O)Cc1cccnc1)c1ccc2c(c1)CCCC2 264738051 QYBTZBJNMSSZQH-CQSZACIVSA-N 294.398 3.380 0 50 CGAA Cc1ccc(CC2(NC(=O)CCc3ccncc3)CC2)cc1 299798088 PDKAYJHJHXYNSY-UHFFFAOYSA-N 294.398 3.214 0 50 CGAA CC1=C(c2ccccc2)[C@@H]1C(=O)NCc1cc(C2CC2)on1 299766566 KAGNKWVXNAAUBJ-QGZVFWFLSA-N 294.354 3.272 0 50 CGAA OCc1c(F)ccc(Br)c1C(F)(F)F 575689711 BGXZBMMSYWBNFE-UHFFFAOYSA-N 273.023 3.099 0 50 CGAA Cc1cccnc1CC(=O)NCC1C2CC3CC(C2)CC1C3 584895184 RIQGXXGOXFXUTM-UHFFFAOYSA-N 298.430 3.121 0 50 CGAA CCCO[C@H](C)CNC(=O)N(C)Cc1cccc(Cl)c1 584901651 NWZRPECQAKBKER-GFCCVEGCSA-N 298.814 3.297 0 50 CGAA COc1ccc(C2(CNC3CCOCC3)CCCC2)cc1 584900736 VJRRJLJMKHQLMB-UHFFFAOYSA-N 289.419 3.276 0 50 CGAA COc1ccc2cc(C(=O)[C@@H]3CCCNC3)ccc2c1 67947747 QHMRVCACEBGSQG-OAHLLOKOSA-N 269.344 3.031 0 50 CGAA COc1ccc(Cl)cc1-c1cnc2cccnn12 952990358 VSKVZRRHPJAUKM-UHFFFAOYSA-N 259.696 3.058 0 50 CGAA O=c1[nH]c2ccccc2nc1-c1c[nH]c2ccccc12 17836862 JBTOKKDMHISPBA-UHFFFAOYSA-N 261.284 3.071 0 50 CGAA CCOC(=O)c1ccc(-c2cccc(CC(=O)O)c2)cc1 74937847 UBNHYPLAFHZYCO-UHFFFAOYSA-N 284.311 3.157 0 50 CGAA in-vitro COc1ccccc1CCNCc1c(F)cccc1F 19720561 NUKKWKBMQIIKCE-UHFFFAOYSA-N 277.314 3.306 0 50 CGAA Cc1ccc(C(=O)NC[C@H]2CCC[C@@H]2c2ccccc2)nn1 582891805 WEEVVLAOPANPNJ-HZPDHXFCSA-N 295.386 3.099 0 50 CGAA Fc1cc(F)c2c(c1)N(Cc1nnc(C3CC3)o1)CCC2 584907213 MXMSCFLGVBCUHH-UHFFFAOYSA-N 291.301 3.178 0 50 CGAA COCC(=O)Nc1ccccc1-c1cc(C)ccc1OC 1506425201 NWCLXQOYOJIBHB-UHFFFAOYSA-N 285.343 3.256 0 50 CGAA COc1cccc(/C=C2/N=C(c3ccccc3)OC2=O)c1 104607 VXDLQXNXXYIRJC-RVDMUPIBSA-N 279.295 3.040 0 50 CGAA Cc1nc2c(s1)CCC[C@H]2NCc1cccnc1 1857711706 CYOYOXYFSFLFNB-GFCCVEGCSA-N 259.378 3.014 0 50 CGAA O[C@@H]1CCC[C@]12CCCN(Cc1ccc(Cl)cc1)C2 1704335062 KSWGLFPBHJJNPY-HZPDHXFCSA-N 279.811 3.467 0 50 CGAA Fc1cc(Br)c(Br)cc1F 409198 JTEZQWOKRHOKDG-UHFFFAOYSA-N 271.886 3.490 0 50 CGAA in-vitro Cc1nccc(NCCc2cccc(C(F)(F)F)c2)n1 1529099318 VLDXOOIAZQQZTK-UHFFFAOYSA-N 281.281 3.458 0 50 CGAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(C)on1 13744846 VAMDBBJGXIESLO-AWEZNQCLSA-N 288.347 3.396 0 50 CGAA COC[C@H](C)C(=O)N1CCC[C@@H]1c1ccccc1Cl 264027100 JEADOKBSTFQLPU-SMDDNHRTSA-N 281.783 3.286 0 50 CGAA CN[C@H](CC(C)(C)C)C(=O)N[C@@H](c1ccccc1)C1CC1 387623819 CPVGCLHACHUMGY-CVEARBPZSA-N 288.435 3.278 0 50 CGAA C[C@@H](C(=O)N1CCC[C@H](Nc2ccccc2)C1)C1CC1 164206311 ONOFNWDWXUNKII-CJNGLKHVSA-N 272.392 3.136 0 50 CGAA COc1ccc(-n2c(C)nc3cc(C(=O)O)ccc32)cc1 266835 HOTZZQAFAOSRML-UHFFFAOYSA-N 282.299 3.041 0 50 CGAA Cc1nc(-c2ccc(CN(C)C)cc2)nc(C)c1C 2100556837 JPYFGFXHDOGCTG-UHFFFAOYSA-N 255.365 3.130 0 50 CGAA COc1cccc2oc(-c3ccccc3)cc(=O)c12 5954 XRQSPUXANRGDAV-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA biogenic,in-vivo C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 29405 PISRQXFFYFWCDQ-LLVKDONJSA-N 295.791 3.380 0 50 CGAA O=C(Nc1cccc(Cl)c1)N[C@H](CO)c1ccccc1 169190 LRFFPDRWLKQRRN-CQSZACIVSA-N 290.750 3.195 0 50 CGAA O=c1c(CN2CCCCCC2)coc2ccccc12 207699 XUFRTOBMPKIVAZ-UHFFFAOYSA-N 257.333 3.169 0 50 CGAA COc1ccccc1[C@@H](CC(=O)O)[C@H]1CCOC(C)(C)C1 209062 WVCWTUCRSUOTIK-JSGCOSHPSA-N 292.375 3.459 0 50 CGAA biogenic O=S(=O)(NC1CCCC1)c1cc(Cl)ccc1Cl 356004 KCDNAWHYNWUFFS-UHFFFAOYSA-N 294.203 3.214 0 50 CGAA CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 1567835 BQXQGZPYHWWCEB-ZDUSSCGKSA-N 298.386 3.059 0 50 CGAA in-man CCCOc1ccc(-c2csc3nc[nH]c(=O)c23)cc1 1777244 RZJKYLMMULESOQ-UHFFFAOYSA-N 286.356 3.440 0 50 CGAA Cc1cccc(OCCN2[C@H]3CCC[C@@H]2C[C@H](O)C3)c1C 2356149726 STKVRBKOXCLYMU-FVQHAEBGSA-N 289.419 3.060 0 50 CGAA COc1ccc(Cl)cc1CNCc1ccccn1 4942831 GGUZRQCSMLKIAN-UHFFFAOYSA-N 262.740 3.033 0 50 CGAA CNC(=O)c1ccc(OCc2ccccc2Cl)cc1 6697172 BACMKXABKHRDHU-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA COc1ccc(Cl)cc1-c1noc(-c2cccnc2)n1 6701671 HWQKBNAGASDFPF-UHFFFAOYSA-N 287.706 3.461 0 50 CGAA CC(=O)c1ccc(NC(=O)C[C@@H](C)n2nc(C)cc2C)cc1 8714439 IRJWTPOACYJZOX-CYBMUJFWSA-N 299.374 3.292 0 50 CGAA CCCCCc1c(C)nc(NCc2ccco2)[nH]c1=O 8994726 NJMIXAHCPJPKFE-UHFFFAOYSA-N 275.352 3.016 0 50 CGAA Cc1ccc(O)c(CN(Cc2ccccn2)CC(C)C)n1 55154394 JCSDQZUSBQGORW-UHFFFAOYSA-N 285.391 3.149 0 50 CGAA Cc1ccsc1CN(C)C(=O)CCN1CCC[C@@H](C)C1 20326643 PUNUFTOTAFICKT-CYBMUJFWSA-N 294.464 3.137 0 50 CGAA CCOC(=O)C1CCN(CC2=CC[C@H]3C[C@H]2C3(C)C)CC1 103672039 ILYQOLKXNNOKLB-JKSUJKDBSA-N 291.435 3.254 0 50 CGAA C[C@@H](Nc1ccc(COCCO)cc1)c1ccsc1 424315638 MBYBOACFUWHMJT-GFCCVEGCSA-N 277.389 3.430 0 50 CGAA Cc1noc2nc(C3CC3)cc(C(=O)NC3CCCC3)c12 26564148 LHWWNGUUFSAEBC-UHFFFAOYSA-N 285.347 3.081 0 50 CGAA CC[C@@H]1C[C@@H](Cc2nc(Cc3ccccc3)no2)CCO1 253426459 QCLOOERZHVFXGA-LSDHHAIUSA-N 286.375 3.408 0 50 CGAA Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccccc1Cl 4625426 FEECCNHYUFFILB-GHXNOFRVSA-N 287.702 3.005 0 50 CGAA Cc1cc(C2CCC2)nc(N(C)CCc2ccccn2)n1 71751164 GRIAEUKXJMETFU-UHFFFAOYSA-N 282.391 3.126 0 50 CGAA Cc1ccc(CN2CCC[C@H](OCc3cccnc3)C2)o1 72131007 WFXXGALGKBLMOV-INIZCTEOSA-N 286.375 3.164 0 50 CGAA OCC1(CSCc2csc(C3CCCC3)n2)COC1 131253055 IRNDMEJKWIZSEO-UHFFFAOYSA-N 299.461 3.043 0 50 CGAA O=C(CCC(F)(F)F)N1CC[C@@H](c2ccc(F)cc2)C1 219215848 JSQKFRLHTUDGDN-LLVKDONJSA-N 289.272 3.484 0 50 CGAA CC(C)c1cccc(NC(=O)NC[C@H]2CCCOC2)c1 48695601 MTZKSYBJFZSANW-CYBMUJFWSA-N 276.380 3.358 0 50 CGAA CNc1nc([C@H]2CCCN2C(=O)OC(C)(C)C)cs1 144566491 KMJYDFOIIPQZMG-SNVBAGLBSA-N 283.397 3.257 0 50 CGAA CSc1ccc2c(C)cc(C[C@@H](C)CO)nc2c1 92080998 QELFODCCWHZZAL-SNVBAGLBSA-N 261.390 3.436 0 50 CGAA Nc1[nH]nc(-c2cccc(Cl)c2)c1Br 95100057 QACFFJNVDIDMCH-UHFFFAOYSA-N 272.533 3.075 0 50 CGAA CN(Cc1cc(C2CC2)on1)Cc1cc(C(C)(C)C)n[nH]1 97642341 KQPSXKNQVURJDB-UHFFFAOYSA-N 288.395 3.205 0 50 CGAA CCOc1ccc(Cl)cc1CN(C)Cc1nc[nH]c1C 244742010 OALRDZYXXBKLNO-UHFFFAOYSA-N 293.798 3.402 0 50 CGAA Cc1cc(CN(C)Cc2ccc3c(ccn3C)c2)on1 823719845 PARHFTATNNOZSA-UHFFFAOYSA-N 269.348 3.107 0 50 CGAA CCCCCc1nc([C@@H](C)OC)n(-c2ccncc2)n1 822859150 VHNTULUTEZUEJD-GFCCVEGCSA-N 274.368 3.102 0 50 CGAA Cc1ccc(-c2nncn2C)cc1[C@@]12CCC[C@@H]1C2 1875304601 OUZYLCZPKHIJRY-CZUORRHYSA-N 253.349 3.232 0 50 CGAA OCc1ccc(CN(C/C=C/c2ccccc2)C2CC2)o1 952975095 BZRLAOOTELLUOG-QPJJXVBHSA-N 283.371 3.450 0 50 CGAA COCCOc1ccc(-c2ccccc2C(=O)O)cc1 167002312 LAYKZEUNACDFOL-UHFFFAOYSA-N 272.300 3.077 0 50 CGAA O=C(Cc1c(F)cccc1Cl)N1C[C@H]2CCC[C@@H]1C2 1565506450 FYAPQWGHRWRVFE-WDEREUQCSA-N 281.758 3.423 0 50 CGAA CCOC(=O)c1cccc(-c2cccc(F)c2F)n1 74938276 PHDIUBHOTWAKDN-UHFFFAOYSA-N 263.243 3.204 0 50 CGAA in-vitro Cc1ccc(CC(=O)N2CCc3ccccc3C2(C)C)cn1 170062971 VTPQYEFALOLXFY-UHFFFAOYSA-N 294.398 3.253 0 50 CGAA CC[C@H]1CCCC[C@H]1NC(=O)N1C[C@H](C)O[C@H](CC)C1 170625077 FZCTVBXJLNUYOK-BYNSBNAKSA-N 282.428 3.164 0 50 CGAA CCn1cnnc1CN[C@@H]1CCCC[C@H]1c1ccccc1 222036104 ODYBYSUUFKVNGI-JKSUJKDBSA-N 284.407 3.114 0 50 CGAA Cc1cc(-n2ccnc2)ccc1CN1C[C@@H](C)OCC1(C)C 192145635 VOGNVCAOLIYDRC-OAHLLOKOSA-N 299.418 3.180 0 50 CGAA CCc1ncc(NC(=O)Nc2cccc3[nH]ccc23)cn1 192285309 ONEOPDPVCMGJAL-UHFFFAOYSA-N 281.319 3.164 0 50 CGAA c1ccc([C@H]2CCCN2Cc2cnc(C3CC3)o2)nc1 585123849 GJXOWCZJDQGIEI-OAHLLOKOSA-N 269.348 3.284 0 50 CGAA CCc1noc(NC(=O)c2cc(-c3ccccc3)on2)c1C 1506399380 FGJBBRAYTBEGCP-UHFFFAOYSA-N 297.314 3.453 0 50 CGAA O=Cc1ccc(C(=O)c2cccc(Br)c2)cc1 333552 PRDRFZPDWFJEHR-UHFFFAOYSA-N 289.128 3.493 0 50 CGAA CC(C)(C)OC(=O)Nc1ccncc1Br 8698447 RPPLNTUECLIOOI-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA in-vitro O=C(c1ccccc1)[C@@H](c1ccccc1)n1ccccc1=O 5489012 BOUNCZHOQAMCNS-GOSISDBHSA-N 289.334 3.321 0 50 CGAA CCCOc1cccc(C(=O)NCc2cccs2)c1 13328580 OSQFOFZZCRXZMP-UHFFFAOYSA-N 275.373 3.467 0 50 CGAA Cc1cc(NC(=O)c2cccnc2)n(-c2ccccc2C)n1 122389341 SPKQQGMUEZGZAA-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA FC(F)(F)COc1ccccc1Br 19488653 KCDNGJIKOVCQKW-UHFFFAOYSA-N 255.033 3.390 0 50 CGAA in-vitro Cc1c(F)ccc2sc(NC(=O)[C@@]3(C)CCCO3)nc12 164961565 LPQDILAEXJNNQA-CQSZACIVSA-N 294.351 3.251 0 50 CGAA Cc1[nH]nc(NCc2ccc(CC(C)C)nc2)c1C 902645125 SRZMXURXDYOJJP-UHFFFAOYSA-N 258.369 3.232 0 50 CGAA Cc1ccc(C)c(OCC(=O)N2CCCCCC2)c1 70627 SXLKAQCLJOZNTG-UHFFFAOYSA-N 261.365 3.085 0 50 CGAA CCN(C(=S)Nc1cccnc1)c1ccccc1 13518610 RHPSFFNWOPJXDH-UHFFFAOYSA-N 257.362 3.305 0 50 CGAA Cc1nc(CSC23CC4CC(CC(C4)C2)C3)n[nH]1 2325744088 GRGBVEXERONIPL-UHFFFAOYSA-N 263.410 3.315 0 50 CGAA COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 129208 KCXLIFKDYYPZKX-UHFFFAOYSA-N 299.326 3.159 0 50 CGAA biogenic O=C(Cc1cccc(Cl)c1)c1ccc(O)cc1O 141042 QFAYWVDOEJIKSU-UHFFFAOYSA-N 262.692 3.177 0 50 CGAA CN(C)CCOC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 240359 RXPHWWJZBKFPIP-JOHJCKIYSA-N 279.424 3.088 0 50 CGAA Cc1oc2c(c(=O)c1C)C(=O)C[C@H](c1ccccc1)C2 287420 HBQXSGQRPONNLL-ZDUSSCGKSA-N 268.312 3.169 0 50 CGAA COc1cc(SC)ccc1C(=O)N1CCC[C@H](C)C1 373159 JVFMMAIMHHHKEZ-NSHDSACASA-N 279.405 3.289 0 50 CGAA O=C(Nc1cccc(Cl)c1)OC[C@@H]1CCCO1 398281 OGIRCWQBMDTBLH-NSHDSACASA-N 255.701 3.068 0 50 CGAA O=S(=O)(NC1CCCCCCC1)c1ccc(F)cc1 441690 UVXHZXDUBCCNBS-UHFFFAOYSA-N 285.384 3.217 0 50 CGAA COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2 484779 FWHRFSMTPWUOJR-UHFFFAOYSA-N 295.338 3.042 0 50 CGAA Cc1cccc(OCCCC(=O)NCc2ccco2)c1 1773745 FORJJTVOPLJRIF-UHFFFAOYSA-N 273.332 3.063 0 50 CGAA COc1c(Cl)cc(Cl)cc1/C=C1\N=C(C)OC1=O 4677606 OXWGHBBIXWOXHF-WMZJFQQLSA-N 286.114 3.318 0 50 CGAA CCC(=O)Nc1ccc(OC(=O)c2ccc(OC)cc2)cc1 8905475 KNHFKJYUAXTQGC-UHFFFAOYSA-N 299.326 3.263 0 50 CGAA COc1ccccc1-c1cc(O)n(-c2ccccc2)n1 100070120 FOCDVYAUEYKUNA-UHFFFAOYSA-N 266.300 3.254 0 50 CGAA COC[C@@H]1CCCCN1Cc1cnc(-c2ccccc2)[nH]1 20865678 ZKIAFYXCJDVJTD-INIZCTEOSA-N 285.391 3.078 0 50 CGAA CCOC(=O)c1c(-c2ccccc2)nc2c(C)cccn12 1385262 UITKHAJJPIWQTC-UHFFFAOYSA-N 280.327 3.486 0 50 CGAA COC(=O)c1ccc(NC(=O)c2ccccc2C)cc1OC 1406612 SRYVRIRIBQCOBJ-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA Cc1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)cnn1C 6527545 KQMJMCDPGONACQ-UHFFFAOYSA-N 287.407 3.274 0 50 CGAA CCOCCN[C@H](C)c1cc(-c2ccccc2)no1 863982575 UILDLWGNDUFPLP-GFCCVEGCSA-N 260.337 3.029 0 50 CGAA CCc1ccc([C@H](COC)NC(=O)Nc2ccccc2)o1 173907430 FRFIWLOGIALYOZ-AWEZNQCLSA-N 288.347 3.351 0 50 CGAA COc1c(F)cccc1CN1CCC2(CCOCC2)CC1 216165880 UCMUFCHAYTVULJ-UHFFFAOYSA-N 293.382 3.227 0 50 CGAA Nc1nc(Nc2cc(Cl)ccc2O)nc2ccccc12 41146357 ITNFGBOJRPMXEH-UHFFFAOYSA-N 286.722 3.315 0 50 CGAA O=c1c(Br)coc2cc(Cl)ccc12 44604431 PHHUZARZSAZGRQ-UHFFFAOYSA-N 259.486 3.209 0 50 CGAA Cc1cc(C)c(O)c(-c2c(O)c(C)cc(C)c2O)c1O 141918230 VGHDWFSSPHGQDJ-UHFFFAOYSA-N 274.316 3.410 0 50 CGAA CCc1nc(C(C)C)ccc1C(=O)N(C)Cc1ccccn1 292711774 FDANDWXOEKABRB-UHFFFAOYSA-N 297.402 3.435 0 50 CGAA Cc1cccc(CC2(NC(=O)C[C@H]3CC3(F)F)CC2)c1 534630547 BKXNNDMTFLHMEH-ZDUSSCGKSA-N 279.330 3.232 0 50 CGAA CCCCOc1ccc(C)cc1-c1nccc(=NC)[nH]1 534642691 GUNCQROTFKYDCM-UHFFFAOYSA-N 271.364 3.095 0 50 CGAA Cc1c(-c2ccc(C(=O)NC3CCCC3)cc2)cnn1C 534582467 OMJZZKXDCUGMKF-UHFFFAOYSA-N 283.375 3.068 0 50 CGAA CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CO)c1O 823508233 VWQSHAJRYCYYSI-UHFFFAOYSA-N 296.322 3.220 0 50 CGAA Brc1ccc(C2CCSCC2)nc1 1875356952 SZTSJRDFFMFRQJ-UHFFFAOYSA-N 258.184 3.455 0 50 CGAA O=C(NC1(c2ncccn2)CCC1)c1csc(Cl)c1 882000840 FPSKQGWUBPNHQJ-UHFFFAOYSA-N 293.779 3.001 0 50 CGAA CCN(C[C@H]1CCCCO1)C(=O)c1ccc(C)cc1F 952972769 WAUZPCCNBQQPPE-CYBMUJFWSA-N 279.355 3.165 0 50 CGAA C=CC(=O)Nc1nn(C2CCCC2)c(C)c1Cl 1775997991 XTOHRMJOWHMYCN-UHFFFAOYSA-N 253.733 3.085 0 50 CGAA CC(C)(C)OC(=O)NCc1ccc2c(c1)CCCN2 60276655 JRYYOMGORGXDCZ-UHFFFAOYSA-N 262.353 3.069 0 50 CGAA in-vitro Cc1c(C(F)(F)F)nn(C)c1NC(=O)[C@@H]1CC=CCC1 186108803 AWYMDKOGCOTYOJ-SECBINFHSA-N 287.285 3.042 0 50 CGAA O=c1c(Br)c[nH]c2ccc(C(F)(F)F)cc12 41702039 PBWDPZFUWZPUKK-UHFFFAOYSA-N 292.054 3.309 0 50 CGAA in-vitro Cc1nc(CNC(=O)N2CC3(CC3)c3ccccc32)oc1C 169992326 MCKDQLZYPHTMFR-UHFFFAOYSA-N 297.358 3.053 0 50 CGAA CCc1ccc([C@H](C)Nc2ccc3c(c2)oc(=O)n3C)o1 170068459 VAPZXJICOUFKMI-JTQLQIEISA-N 286.331 3.460 0 50 CGAA CC[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2CC)C[C@H](C)O1 170625076 FZCTVBXJLNUYOK-GBJTYRQASA-N 282.428 3.164 0 50 CGAA COc1ccc(/C=C(\C)CN[C@H](C)c2cnn(C)c2)cc1 221722023 IAICAUNHVKJFBH-KADHNRKRSA-N 285.391 3.183 0 50 CGAA Cc1nnc(NC(=O)Nc2cc(C)c(O)c(C)c2C)s1 189677271 PSVJBSJMVXGFJV-UHFFFAOYSA-N 292.364 3.121 0 50 CGAA C[C@H](CN(C)Cc1ccccc1C(=O)O)c1nccs1 570934041 WAECQNRJTMIHQG-LLVKDONJSA-N 290.388 3.077 0 50 CGAA O=C1CN([C@H]2C[C@H]2c2cccc(F)c2)Cc2ccccc2N1 581892854 ZESYPQVHIJLCFU-RDJZCZTQSA-N 296.345 3.136 0 50 CGAA CC(C)N(C)C[C@H](C)N(C)Cc1cccc2cnccc12 1506400637 GHVMLHXEGLTLBA-HNNXBMFYSA-N 285.435 3.395 0 50 CGAA COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1 28321 XICCSKWKPWAILC-FMIVXFBMSA-N 253.301 3.347 0 50 CGAA biogenic,in-vitro CC(C)c1ccc(OCCN(C)Cc2ccnn2C)cc1 1529191659 AWCXEAIVUWHLDX-UHFFFAOYSA-N 287.407 3.054 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)NC1CCCCCC1 5443378 XQJHWHQXRQLBKR-GFCCVEGCSA-N 279.355 3.432 0 50 CGAA CC(=O)c1cc(Br)sc1Br 5632247 KHLBKIZAUJGZHY-UHFFFAOYSA-N 283.972 3.476 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(C)cc2)c(C)c1 13736817 KAFZFRUHJFBESX-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA c1cc2cc(CNCc3ccc4c(c3)OCO4)ccc2[nH]1 14988133 ROINZHMOVOIJGC-UHFFFAOYSA-N 280.327 3.186 0 50 CGAA CCOC(=O)c1sc(-c2cccc(F)c2)nc1C 15442779 QOMAKTQDXNOMOA-UHFFFAOYSA-N 265.309 3.434 0 50 CGAA CC(C)[C@@H](C(=O)O)c1ccc(Br)cc1 19726431 XTHIBZBVLKGOEW-SNVBAGLBSA-N 257.127 3.273 0 50 CGAA CCCN(C[C@H]1CCCCO1)C(=O)Nc1ccncc1F 120520216 DYMNLMNSIAQBSV-GFCCVEGCSA-N 295.358 3.034 0 50 CGAA CC(C)c1nc(CN(C)[C@H](C)c2cccc(O)c2)no1 109785625 YMEOBIHSTUQXOB-LLVKDONJSA-N 275.352 3.092 0 50 CGAA Cc1ccc(OCCNC(=O)CCc2ccccc2)cc1C 4402073 CEJGGZHOMHZZME-UHFFFAOYSA-N 297.398 3.431 0 50 CGAA O=C1CCC[C@@H](C(=O)N2CCC[C@H](c3ccccc3)C2)C1 2325791608 ZIVGVBRIROCHFH-CVEARBPZSA-N 285.387 3.152 0 50 CGAA O=Cc1ccccc1OCc1cnc(Cl)s1 167972 NSJLQTQYCXUGPQ-UHFFFAOYSA-N 253.710 3.188 0 50 CGAA Cc1cccc(CN2CCN(c3ccccc3F)CC2)c1 236896 LPCTYLHXDIRCKN-UHFFFAOYSA-N 284.378 3.456 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(F)cc2F)cc1 299426 ARUCPBFSGYMTPY-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA Cc1cc(C)c(O)c(NC(=O)c2ccc3c(c2)OCCO3)c1 303479 BQXOBZPTSFSFHA-UHFFFAOYSA-N 299.326 3.033 0 50 CGAA O=S(=O)(CCCc1ccccc1)c1ccccc1 399338 CQWZXJPKOFUKCS-UHFFFAOYSA-N 260.358 3.093 0 50 CGAA CCc1cc(=O)oc2cc(O[C@H]3CCCCC3=O)ccc12 407799 PFMVTHXJGHFFIA-HNNXBMFYSA-N 286.327 3.246 0 50 CGAA COc1nc(-c2ccc(C)cc2)ccc1-c1noc(C)n1 498657 QODHRKRRECZZSQ-UHFFFAOYSA-N 281.315 3.424 0 50 CGAA Nc1nnc(SCc2ccc(F)cc2Cl)s1 612903 AGMBGKVLYVFQQO-UHFFFAOYSA-N 275.761 3.205 0 50 CGAA Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)cs1 1055400 KIWOOHLQKMGPDQ-UHFFFAOYSA-N 261.302 3.038 0 50 CGAA Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 2558390 NRHGKJPPKPFQPX-UHFFFAOYSA-N 276.554 3.474 0 50 CGAA CCCCn1c(-c2ccc(OC)cc2)n[nH]c1=S 3222771 AEKWPLBNUPKFTK-UHFFFAOYSA-N 263.366 3.416 0 50 CGAA CC(=O)c1ccc(O[C@H](C(=O)O)c2ccccc2)cc1 3884174 BMEHMYIRXJTQGE-HNNXBMFYSA-N 270.284 3.094 0 50 CGAA CON(C)C(=O)c1sc2ccccc2c1Cl 4840260 GHBDNHKCHYUUOR-UHFFFAOYSA-N 255.726 3.188 0 50 CGAA CCNC(=O)c1ccc(OCc2ccccc2)cc1 4868689 DTWDBLYXUSPJBU-UHFFFAOYSA-N 255.317 3.015 0 50 CGAA [O-][n+]1ccc(N/N=C/c2ccc(F)cc2)c2ccccc21 4957494 YVGLZJRQXXCDNF-WOJGMQOQSA-N 281.290 3.058 0 50 CGAA O=C(OCc1ccccc1)N1CCc2ccccc21 6701706 NWNPYJBRVCYRMG-UHFFFAOYSA-N 253.301 3.386 0 50 CGAA COc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1 6715666 XPSWEBXHKGZRPU-UHFFFAOYSA-N 271.320 3.351 0 50 CGAA CC(C)(C)NC(=O)c1ccc(CN2CCCCC2)cc1 10334822 XZGPRAPALUPTEG-UHFFFAOYSA-N 274.408 3.201 0 50 CGAA O=C(CCc1ccc2c(c1)OCO2)Nc1cccc(F)c1 10404938 GUCULQVMCLNXMN-UHFFFAOYSA-N 287.290 3.126 0 50 CGAA CCCCN(Cc1ccco1)C(=O)c1ncc(F)cc1F 55414813 RSSHQLAKERKWSA-UHFFFAOYSA-N 294.301 3.395 0 50 CGAA CCCN(CCC)[C@@H](C)C(=O)Nc1c(C)cc(C)nc1C 20601721 ATMBCSVZLRKMLJ-HNNXBMFYSA-N 291.439 3.456 0 50 CGAA COc1ccc(Oc2ccc(CC(=O)O)cc2)cc1 20391023 LEGASMONTLCOBL-UHFFFAOYSA-N 258.273 3.115 0 50 CGAA CN(Cc1ccoc1)C[C@H]1CCCN1Cc1ccccc1 1506414268 XGBVYEROLAJWCI-GOSISDBHSA-N 284.403 3.376 0 50 CGAA CCC[C@H](O)c1ccc(-n2c(CO)nc3ccccc32)cc1 65406679 CJMIOQMSPILFNP-KRWDZBQOSA-N 296.370 3.351 0 50 CGAA CC(C)(C)OC(=O)CCSCc1cncc(F)c1 253427640 NOMDMQTWKMJDQD-UHFFFAOYSA-N 271.357 3.186 0 50 CGAA CCCn1ccnc1CN1CCCC[C@@H]1c1ccccn1 215028380 KTSVRJUBDLBNTD-MRXNPFEDSA-N 284.407 3.415 0 50 CGAA CS[C@H]1CC[C@H](NC(=O)c2c(F)ccc(F)c2F)C1 126709790 XHJHSLWTRCAELC-YUMQZZPRSA-N 289.322 3.118 0 50 CGAA Cc1cc(Br)c(C(=O)N2CC3(CC3)C2)s1 334499789 TYBDGJFYVLHSFW-UHFFFAOYSA-N 286.194 3.055 0 50 CGAA Cc1cscc1C(=O)N1CCC[C@@H]1c1cccnc1 335390344 UXZUQMVLDLKKEZ-CQSZACIVSA-N 272.373 3.429 0 50 CGAA C[C@H](N[C@@H]1c2ccccc2C[C@H]1O)[C@H]1C[C@@H]1c1cccs1 376648478 IXPMOCNLIGJNGR-PYKOXBGCSA-N 299.439 3.488 0 50 CGAA Cc1cc(C(=O)N[C@H](c2cccc(C)n2)C2CC2)cc(C)n1 215872234 OEYCSFLSLDZDHK-KRWDZBQOSA-N 295.386 3.283 0 50 CGAA C[C@H]1c2ccccc2CN1c1ncnc2[nH]ccc12 340794815 JDQIPQGHPBZCLE-JTQLQIEISA-N 250.305 3.039 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)cc(O)n1 133812216 JLWFNMCBNVZCLU-CQSZACIVSA-N 290.407 3.384 0 50 CGAA c1ccc2c(-c3nc([C@@H]4CCOC4)no3)cccc2c1 96148544 YMUQWSUMBLSIQD-GFCCVEGCSA-N 266.300 3.394 0 50 CGAA COC[C@@H]1CCCCN1Cc1cccc(SC)c1 97773087 IYDSJWNQFMGDLE-AWEZNQCLSA-N 265.422 3.409 0 50 CGAA Cc1cnn(C)c1CN[C@H](C)c1cccc(C2CC2)c1 295998527 KUONAIKVYNEBAX-CYBMUJFWSA-N 269.392 3.457 0 50 CGAA C[C@H](Cn1cccn1)NC1(c2ccc(Cl)cc2)CC1 443100517 FNUYUOQBJYJOGQ-GFCCVEGCSA-N 275.783 3.204 0 50 CGAA Cc1ccn(CCC(=O)NCc2ccc3sccc3c2)n1 827822498 WANRTNCDQLXKEV-UHFFFAOYSA-N 299.399 3.113 0 50 CGAA COCC[C@@H](Cc1ccco1)Nc1nccc2ncccc12 1875287229 ZMKWAIPSXFBBFP-ZDUSSCGKSA-N 297.358 3.283 0 50 CGAA N[C@@H](c1ccc(F)cc1)C1(O)CCCCCCC1 958528202 NXJVBTQXUCLXSU-AWEZNQCLSA-N 251.345 3.301 0 50 CGAA CCN(C)S(=O)(=O)/C(Cl)=C(\Cl)c1ccccc1 585087266 XTCKMEBNOGOEPK-KHPPLWFESA-N 294.203 3.072 0 50 CGAA Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1 42684358 XWXGRCUZGMGJTK-UHFFFAOYSA-N 276.380 3.052 0 50 CGAA in-vitro Cc1cccc([C@H](C)N2CC[C@@H](n3cc(C4CC4)nn3)C2)c1 585133290 DQBDYWBERBUCTL-WMLDXEAASA-N 296.418 3.472 0 50 CGAA Cc1[nH]c2ncnc(N[C@@H](C)c3cccnc3)c2c1C 645097792 BFDCZMXSRHGFBG-NSHDSACASA-N 267.336 3.143 0 50 CGAA FC(F)n1ccnc1CN1CCSc2ccccc21 194569534 PHFIZMHMLXVQEE-UHFFFAOYSA-N 281.331 3.391 0 50 CGAA CC1(C)Cc2ccccc2/C(=C/C(=O)NC2CCCCC2)N1 214935 AESRCJVMMOMODP-ATVHPVEESA-N 298.430 3.401 0 50 CGAA c1cn(-c2ccc3c(c2)COC3)c([C@@H]2CCCCO2)n1 1772814571 ICQLNIWQLITUBR-HNNXBMFYSA-N 270.332 3.144 0 50 CGAA COc1ccc(NCc2ccc(F)cc2)cc1OC 19908425 HNTRLHCVROKZFX-UHFFFAOYSA-N 261.296 3.455 0 50 CGAA COc1cccnc1NC(=O)[C@H](C)c1cccc(C)c1 606779911 FNJZHLFBEWBKPQ-GFCCVEGCSA-N 270.332 3.141 0 50 CGAA COc1cccc(OCCn2nc(C3CC3)nc2C2CC2)c1 154483850 KSKLDBYAOAALRY-UHFFFAOYSA-N 299.374 3.121 0 50 CGAA Cc1cccc(C(=O)N[C@@](C)(CC(=O)O)C(C)C)c1Cl 262838200 CTOUHRDXXIQUCR-HNNXBMFYSA-N 297.782 3.268 0 50 CGAA Cc1cncc(C(=O)N2CCn3c(Cl)ccc3[C@H]2C)c1 848088378 ASBATGZDGPGIIC-LLVKDONJSA-N 289.766 3.062 0 50 CGAA COc1nc(-c2ccccc2)cc(C(F)(F)F)n1 467245 YVPTYIIHLFPZDT-UHFFFAOYSA-N 254.211 3.171 0 50 CGAA CC1(C)CCC[C@@H]1NC(=O)Nc1ccc2c(c1)NCC2 2325773108 TVZVLUXBNPDEBA-AWEZNQCLSA-N 273.380 3.355 0 50 CGAA CSC1(CNC2=NC[C@H]3CC[C@H](C)CN23)CCCCC1 2325864649 UUSGQILODYALIU-UONOGXRCSA-N 295.496 3.112 0 50 CGAA COC(=O)c1csc(NC(=O)c2cc(C)cc(F)c2)c1 131762911 SVYOFDIBABLGMD-UHFFFAOYSA-N 293.319 3.235 0 50 CGAA O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2[nH]1 42155 FKLWVMVXBCSONV-UHFFFAOYSA-N 278.267 3.042 0 50 CGAA biogenic Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1C 42708 FNOUVALTXYPMNR-UHFFFAOYSA-N 273.307 3.460 0 50 CGAA COc1ccccc1NC(=O)COc1ccc(C)c(C)c1 75609 ZVXXJODWJCADGZ-UHFFFAOYSA-N 285.343 3.330 0 50 CGAA c1ccc(CN2C3=NCCCN3c3ccccc32)cc1 186898 VUVONONNFCOAPX-UHFFFAOYSA-N 263.344 3.273 0 50 CGAA COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 272806 LGSPVRDHBNPKPF-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA COc1cc(CNc2ccccc2C)cc2c1OCO2 280149 TUMWPJOMMRUZBL-UHFFFAOYSA-N 271.316 3.344 0 50 CGAA COc1cccc(OCCOc2cccc(OC)c2)c1 2895538 AIDKAPSQYLGOMS-UHFFFAOYSA-N 274.316 3.162 0 50 CGAA Cc1ccc(OCCNCc2ccccc2)c(C)c1 3002201 MSADMIDVXOMMAV-UHFFFAOYSA-N 255.361 3.472 0 50 CGAA Cc1c(C)c2ccc(O[C@@H]3CCCCC3=O)cc2oc1=O 4027805 DJSSTSUTKCQMJZ-OAHLLOKOSA-N 286.327 3.300 0 50 CGAA biogenic CCn1c([C@@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 4386016 CNUJRNCBFUTGBX-GFCCVEGCSA-N 285.391 3.171 0 50 CGAA Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1 4516925 PWKRWLDLIVJEEO-UHFFFAOYSA-N 272.373 3.355 0 50 CGAA COc1ccc(C(=O)N2CCCCCCC2)c(OC)c1 6741833 SJMLKGFYMBSMNJ-UHFFFAOYSA-N 277.364 3.110 0 50 CGAA COc1ccccc1CNC(=O)Nc1cccc(F)c1 6742326 CJYOBCNCOHIQCH-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA Oc1ccc(Cc2nncn2-c2ccc(Cl)cc2)cc1 67642133 SCWGQYLPAXBQAO-UHFFFAOYSA-N 285.734 3.217 0 50 CGAA COc1ccc(CNC(=O)Cc2cccc(Cl)c2)cc1 67788179 MTXHQHZFCSZSPA-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA Cc1cc2ncn(CC(=O)NCc3cccs3)c2cc1C 25219026 QLUDJYDHOXTDBO-UHFFFAOYSA-N 299.399 3.031 0 50 CGAA Clc1ccc(CCN2CCCSCC2)cc1 253427715 AMOOHZSDUUTGMN-UHFFFAOYSA-N 255.814 3.321 0 50 CGAA Cn1nccc1C(=O)N1CCC[C@H]1c1ccccc1Cl 36621235 BHABUPPVSWVTPV-ZDUSSCGKSA-N 289.766 3.051 0 50 CGAA COc1ccc(CO[C@H]2CCC[C@@]23C=CCO3)cc1 43763217 WKKIJCTYSPEABE-JKSUJKDBSA-N 260.333 3.090 0 50 CGAA COc1cccc(OCCc2ccc(-c3nnco3)cc2)c1 91270264 IWDKTQPYVYDFEA-UHFFFAOYSA-N 296.326 3.367 0 50 CGAA O=C1Nc2ccccc2Nc2c1cnn2-c1ccccc1 96027971 MAGQXOLZTLTOMR-UHFFFAOYSA-N 276.299 3.182 0 50 CGAA CSc1nc2nc(Cl)nc(Cl)c2s1 95829881 LGWQAKNSIYXJPN-UHFFFAOYSA-N 252.151 3.115 0 50 CGAA O=C(NC1CCC1)[C@H](c1ccc(F)cc1)N1CCCCC1 827647446 KSJMQWAYACOZGI-INIZCTEOSA-N 290.382 3.021 0 50 CGAA CC[C@H](NC(=O)N1CCCCCC1)c1cccc(C)n1 584889306 LPFXCPKRVQUOBR-AWEZNQCLSA-N 275.396 3.427 0 50 CGAA O[C@@H]1CCCN(Cc2cccc(F)c2C(F)(F)F)CC1 670443492 HCAVMJJNMFGAOP-LLVKDONJSA-N 291.288 3.191 0 50 CGAA CC[C@@H](NC(=O)c1cc(F)ccc1C)c1ncc(C)[nH]1 670438885 PZZHKEFFKZELNU-CYBMUJFWSA-N 275.327 3.047 0 50 CGAA CC(=O)OCC(=O)c1c(C)cc(C(C)(C)C)cc1C 1775970531 FPWOIJUDKHULFN-UHFFFAOYSA-N 262.349 3.347 0 50 CGAA FC(F)(F)c1ccc(-n2cc([C@@H]3CCCCN3)nn2)cc1 899727407 GCZWMXIZJQSSJV-LBPRGKRZSA-N 296.296 3.101 0 50 CGAA C[C@@H](C[S@](C)=O)Nc1ccnc2ccc(Cl)cc12 273155833 MSJLRYQECXEVMR-YYSFKGJASA-N 282.796 3.067 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@H]2C1 1074643797 VMWLXDOVALGQTB-QWHCGFSZSA-N 277.314 3.393 0 50 CGAA Cc1nc([C@H]2CCCN2CCc2ccncc2)cs1 189806797 CCDNLMZMHFDTED-OAHLLOKOSA-N 273.405 3.226 0 50 CGAA CCC[C@@]1(COC)CCCN1C(=O)Nc1ncccc1C 194821815 IXHZYDQCNGRJRV-INIZCTEOSA-N 291.395 3.203 0 50 CGAA CCN(C[C@H]1CCCCO1)c1noc(-c2ccccc2)n1 1529167891 SFSUZTFKIBQIIX-CQSZACIVSA-N 287.363 3.132 0 50 CGAA CC(C)(C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 812648 OADBRNNAUIARRM-UHFFFAOYSA-N 280.799 3.035 0 50 CGAA CO[C@@H]1CCC[C@@]12CCCN(c1ncnc3ccccc13)C2 1704345514 YTLNNTMHYWREKO-AEFFLSMTSA-N 297.402 3.415 0 50 CGAA CCNC(=O)c1ccnc(N[C@H](CC)c2cc(C)ccn2)c1 1704297834 DGWVGCHOJMCFAU-CQSZACIVSA-N 298.390 3.098 0 50 CGAA Cc1oc(CNc2ccc(F)c([C@H](C)O)c2)cc1C(=O)O 1600854277 KRAKKNIQNFDRJD-QMMMGPOBSA-N 293.294 3.091 0 50 CGAA Fc1cccc(N[C@@H]2CCCN(Cc3cccnc3)C2)c1 12305902 HZDCENKMVQMGIV-QGZVFWFLSA-N 285.366 3.297 0 50 CGAA C[C@H]1CCc2sc(C(=O)NCc3ccncc3)cc2C1 16579932 PHBUGZYOUQTBIB-NSHDSACASA-N 286.400 3.198 0 50 CGAA CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1CO 19045316 IJVUIOCXNVEGKH-UHFFFAOYSA-N 286.162 3.190 0 50 CGAA C[C@H]1CN(CC2CCCCC2)CCN1c1ccc(F)cn1 1857679643 ZZIPPOIGYKTSBV-AWEZNQCLSA-N 291.414 3.312 0 50 CGAA COc1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)c(F)c1 1857723815 YCYIHLDKPLPKQY-NEPJUHHUSA-N 290.338 3.174 0 50 CGAA Fc1ccc(-n2c(S)nnc2-c2ccccc2)cc1 17744216 SSGDCXIFWBJODP-UHFFFAOYSA-N 271.320 3.362 0 50 CGAA in-vitro O=C(NCCc1ccccn1)[C@@H]1CCC[C@H]2CCCC[C@H]21 253420667 SPTVPFCFNTXWPR-DJIMGWMZSA-N 286.419 3.347 0 50 CGAA O=C(O)CC[C@H]1CCCN(Cc2scnc2C2CC2)C1 901551677 IWDICEXAQMTZKB-LLVKDONJSA-N 294.420 3.097 0 50 CGAA Fc1cc(CNC[C@@H]2CCc3nccn3C2)ccc1Cl 328652667 WOYBBFDQNCEADU-LBPRGKRZSA-N 293.773 3.028 0 50 CGAA COc1cc(C)cc(OC)c1-c1ccc(C(C)=O)cn1 426646963 DGTALBGHGMWTSL-UHFFFAOYSA-N 271.316 3.277 0 50 CGAA Cc1ccccc1OCC(=O)NC1C2CC3CC(C2)CC1C3 449241 JEQUHWJWYAWQQV-UHFFFAOYSA-N 299.414 3.315 0 50 CGAA O=C1CC[C@@H](CC(=O)N2CCC[C@H](C3CCC3)CC2)C1 2325781107 LPHAIOHTBMRDRT-HIFRSBDPSA-N 277.408 3.175 0 50 CGAA O=C(NCCc1c[nH]c2ccccc12)C1CCCCC1 49207 IKDNYMADROKAPP-UHFFFAOYSA-N 270.376 3.407 0 50 CGAA biogenic COC(=O)c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 102131 VTTNHVPLVFDLJW-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA Cc1ccccc1OCC(=O)NCCC1=CCCCC1 142029 YSLGNUBOLKYCJY-UHFFFAOYSA-N 273.376 3.381 0 50 CGAA CC(=O)c1cccc(NC(=S)NC(=O)CC(C)(C)C)c1 150279 KPSNHPWCIBNKPE-UHFFFAOYSA-N 292.404 3.138 0 50 CGAA O=C(O)c1ccc2ccccc2c1Br 156804 VUVIRKAVBZITDO-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 188327 XZEPOFNTLFSHFB-UHFFFAOYSA-N 270.723 3.236 0 50 CGAA O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccco1 274512 VHIHQJKJFQBEMD-UHFFFAOYSA-N 296.282 3.377 0 50 CGAA COc1ccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)cc1 406473 UOJKCGAMCWFZMU-YPMHNXCESA-N 262.353 3.395 0 50 CGAA CCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1 446523 WYOAJTDSENSNDV-UHFFFAOYSA-N 265.316 3.350 0 50 CGAA Clc1ccc(CSc2nnc([C@H]3CCCN3)o2)cc1 1237507 VDQBXGIKLLSJSC-LLVKDONJSA-N 295.795 3.440 0 50 CGAA Brc1ccc(OCCCN2CCCC2)cc1 2497222 SSMYHVJPDRAFFF-UHFFFAOYSA-N 284.197 3.314 0 50 CGAA Cc1ccccc1C(=O)NCCOc1ccccc1Cl 2839046 IGVJVPAOPZBZBU-UHFFFAOYSA-N 289.762 3.457 0 50 CGAA CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 4006359 YWZYPRBSYPITGG-DLBZAZTESA-N 294.354 3.387 0 50 CGAA Cc1ccccc1NC(=O)CCN1C[C@H](C)C[C@@H](C)C1 4724501 XHXLAZLJYDRIJF-ZIAGYGMSSA-N 274.408 3.302 0 50 CGAA COCCNCc1cccc(OCc2ccc(C)cc2)c1 6747333 GIHRLGKERILGHW-UHFFFAOYSA-N 285.387 3.310 0 50 CGAA Cc1ccc2nc(-c3ccccc3OCCO)[nH]c2c1C 67852247 VTEFZEIRMWVJPR-UHFFFAOYSA-N 282.343 3.218 0 50 CGAA CCOc1ccc(NC(=O)c2cccc(C(=O)OC)c2)cc1 10290844 MRVDMIKNVQIDSL-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA Fc1ccc(F)c(CN[C@H]2CCN(c3ccccc3)C2)c1 106475866 DVCZQHSMWXNWQU-HNNXBMFYSA-N 288.341 3.333 0 50 CGAA CC(C)(C)NC(=O)c1cscc1Br 306622320 CQGMLGJSPWRKKR-UHFFFAOYSA-N 262.172 3.039 0 50 CGAA Cc1noc(C)c1C[C@@H](C)NC(=O)Nc1ccccc1 121175272 ORUJESUTUDHAGJ-SNVBAGLBSA-N 273.336 3.044 0 50 CGAA CCOC(=O)c1cnc(-c2cccc(F)c2)s1 44136731 PIIGTUHXTVQOFW-UHFFFAOYSA-N 251.282 3.126 0 50 CGAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](c1ccco1)N2 2784684 JKHUJZOCTKIJQQ-RKDXNWHRSA-N 253.252 3.148 0 50 CGAA O=C(Nc1ccncc1F)N1CC[C@H](Cc2ccccc2)C1 124880337 DRSCCZKQAQQNHX-CQSZACIVSA-N 299.349 3.317 0 50 CGAA CCC1(CC)[C@@H](OC)C[C@@H]1N(C)c1nnc(C(F)F)o1 330359612 WFOOOKJKJKCIAB-IUCAKERBSA-N 289.326 3.037 0 50 CGAA CNC(=O)C[C@@H](C)N(C)Cc1cccc2c(C)cccc12 215753002 ONZHQZAMXABIIX-CQSZACIVSA-N 284.403 3.105 0 50 CGAA CNC(=O)c1ccc(CNc2cccc3cccnc23)cc1 121311366 OOONQVOKYLXNHL-UHFFFAOYSA-N 291.354 3.207 0 50 CGAA C[C@@H]1CN(C(=O)c2cc3sccc3[nH]2)CC2(CCC2)O1 335535598 LQMWPRVUMLINCC-SNVBAGLBSA-N 290.388 3.013 0 50 CGAA Fc1ccc(-c2ccnc3nc(-c4ccco4)nn23)cc1 71376522 HJADUHUDGHOUCD-UHFFFAOYSA-N 280.262 3.190 0 50 CGAA CCOC(=O)c1cc(Br)cc2cc[nH]c12 76188327 YVPFHVKOHMYAHB-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA COC(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 70461531 YWAHTAIRLQVQLU-UHFFFAOYSA-N 252.273 3.017 0 50 CGAA C[C@@H](CC1CC1)N1CCC2(CC1)Nc1ccccc1NC2=O 82134853 HGQZQSCBMPKHBB-ZDUSSCGKSA-N 299.418 3.074 0 50 CGAA Cc1ncsc1CN[C@@H](C)c1cccc(CN(C)C)c1 863982645 XRZNVUFZUQHDMM-LBPRGKRZSA-N 289.448 3.364 0 50 CGAA COC(=O)CSc1nc(Cl)cc2ccccc12 95099986 SPRPWEBQFNRXQE-UHFFFAOYSA-N 267.737 3.153 0 50 CGAA Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1 238850498 BXNQHFXIEKKDBA-QZTJIDSGSA-N 295.382 3.295 0 50 CGAA O=C(O)c1nc(Br)sc1-c1ccccc1 95095464 UOZQPIUEUQOZML-UHFFFAOYSA-N 284.134 3.271 0 50 CGAA CCn1ccc(CN(Cc2ccccc2)CC2CC2)n1 244673729 HUNBLWSANYBXPP-UHFFFAOYSA-N 269.392 3.315 0 50 CGAA CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@@H]1C(=O)CC(=O)[C@@H]21 257357079 LWEFOCGAKDYFBQ-DPFXJITMSA-N 270.372 3.163 0 50 CGAA CC(C)c1cc(CN(C)C(=O)c2cccn2C(C)C)on1 299788828 WBRXAYXNTLLZES-UHFFFAOYSA-N 289.379 3.453 0 50 CGAA Oc1c(Br)cc(Br)c(F)c1F 65337318 XVJAVYGPVLJPCP-UHFFFAOYSA-N 287.885 3.195 0 50 CGAA in-vitro c1cc(-c2ccc(OC[C@H]3C[N@@]3C3CCC3)cc2)ccn1 1875379957 ALICJBWAYRHBLH-XLIONFOSSA-N 280.371 3.364 0 50 CGAA C=CC(=O)N(Cc1cncc(OCC)c1)[C@@H](C)C(C)C 1875382208 UTTMPMLJJKOFFX-ZDUSSCGKSA-N 276.380 3.039 0 50 CGAA CC1(C)CCN(C(=O)CC2CCNCC2)c2ccccc21 1875315178 KONPUGFQRPXWJX-UHFFFAOYSA-N 286.419 3.091 0 50 CGAA CCN(C[C@@H]1CCCCO1)C(=O)c1ccc(C)cc1F 952972774 WAUZPCCNBQQPPE-ZDUSSCGKSA-N 279.355 3.165 0 50 CGAA Cc1nc(-c2ccccc2)c(C(=O)n2ccnc2)s1 888088533 DYXCHVWHSCGCRU-UHFFFAOYSA-N 269.329 3.004 0 50 CGAA CCOc1ccc([C@H](CC)NCc2[nH]cnc2C)cc1 952989742 OTRMPBSHDJWWPK-HNNXBMFYSA-N 273.380 3.358 0 50 CGAA Cc1cnccc1-c1ccc(O[C@@H]2CCOC2)cc1 887268347 JGBXIDXXKHERPE-OAHLLOKOSA-N 255.317 3.225 0 50 CGAA COc1ccc2nccc(N3CC[C@H]4C[C@H]4C3)c2c1 894594970 WVKZSMRIHMZYHU-RYUDHWBXSA-N 254.333 3.090 0 50 CGAA C=CC(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 1338388913 FMECNDNYVBTGOB-UHFFFAOYSA-N 281.237 3.016 0 50 CGAA CN1CCCN(Cc2cccc(Cl)c2Cl)CC1 19536609 CLZXYEUGZXZRLB-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA Cc1cnccc1N1CCC(OCCC(C)C)CC1 192504959 QEONOXIXJWKXMV-UHFFFAOYSA-N 262.397 3.422 0 50 CGAA COc1ccc2nc(N3C[C@H](C)OC(C)(C)C3)ccc2c1 194486184 XZAFJJQMMMLCEH-LBPRGKRZSA-N 286.375 3.247 0 50 CGAA O=C(c1cc2occc2[nH]1)N1CC=C(c2ccccc2)C1 779679788 WUHUJYPNVRORTR-UHFFFAOYSA-N 278.311 3.300 0 50 CGAA O=C(/C=C/c1ccc2c(c1)OCO2)n1cnc2ccccc21 4067164 CMMBAPNNFHHQLX-SOFGYWHQSA-N 292.294 3.119 0 50 CGAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCC1 1125620 NTBVPIRFWACTNO-CYBMUJFWSA-N 275.392 3.374 0 50 CGAA CC(C)SCc1nnc2sc(-c3ccco3)nn12 1775972170 KLFIKJLYVKNRTG-UHFFFAOYSA-N 280.378 3.087 0 50 CGAA Cc1cccc(C(=O)Nc2ccnn2Cc2ccccc2)c1 5256389 LRTDNYPCAGDMLU-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA C[C@H](NC(=O)CCC1CCCCC1)[C@@H]1CCCO1 12383260 SFDKHJVQENOTTA-JSGCOSHPSA-N 253.386 3.031 0 50 CGAA COc1ccc2[nH]cc(CCNCc3ccco3)c2c1 19944009 JIJHHZDWYPRRIX-UHFFFAOYSA-N 270.332 3.102 0 50 CGAA CN1CC[C@H](n2ccnc2-c2csc3ccccc23)C1=O 1857674981 GKJKYJQMMHUOBV-ZDUSSCGKSA-N 297.383 3.168 0 50 CGAA CC1(c2noc(Cc3ccc(OC(F)F)c(F)c3)n2)CC1 453299503 KROUHTUITURHQT-UHFFFAOYSA-N 298.264 3.452 0 50 CGAA C[C@H](c1cccnc1)N1CCC(CN)(c2ccccc2)CC1 903793786 UMWZAUFOGZGRQW-MRXNPFEDSA-N 295.430 3.135 0 50 CGAA CC(C)c1cccc(-c2ncc3c(ncn3C)n2)c1 2100544967 CZLVJYWJZHONLR-UHFFFAOYSA-N 252.321 3.154 0 50 CGAA COC(=O)/C(=C\c1ccc(O)cc1)c1ccc(OC)cc1 330181 XOUXOIUWUXNNCA-WJDWOHSUSA-N 284.311 3.114 0 50 CGAA Oc1nc(CS[C@H]2CCCOC2)cc2ccccc12 2325744198 YJRDQTLZTWSWOC-ZDUSSCGKSA-N 275.373 3.353 0 50 CGAA CSC1(CNC2=NC[C@@H]3CC[C@@H](C)CN23)CCCCC1 2325864648 UUSGQILODYALIU-KGLIPLIRSA-N 295.496 3.112 0 50 CGAA CCOC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1 146058 OEJKMZJZONDRLY-UHFFFAOYSA-N 299.326 3.124 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 209645 VWWMWAHOOYHFOW-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA COC(=O)c1ccc(CNc2ccc(C)cc2)cc1 277162 DINBQUYTWSOBHJ-UHFFFAOYSA-N 255.317 3.394 0 50 CGAA Cc1ccnc(NS(=O)(=O)c2ccc(Cl)c(C)c2)c1 367713 UVLIWFHVBKUUSM-UHFFFAOYSA-N 296.779 3.153 0 50 CGAA Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1C 398285 NANJTVUHWVLWBC-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2ccc(O)cc2)c1 400305 IIEPVIGLVHLNRR-UHFFFAOYSA-N 288.303 3.053 0 50 CGAA CCCCC(=O)Nc1cc(Cl)ccc1C(=O)O 3004838 DUHWNWJTZXGGBY-UHFFFAOYSA-N 255.701 3.167 0 50 CGAA CC(C)(C)OC(=O)NC[C@H]1CCN(Cc2ccccc2)C1 4203039 MHRKPCRXBAHJGS-OAHLLOKOSA-N 290.407 3.033 0 50 CGAA CC1(C)CC(=O)c2cnc(NCc3cccs3)nc2C1 4741431 FEQDRDQIMGCGCD-UHFFFAOYSA-N 287.388 3.305 0 50 CGAA COc1cccc(-c2noc(Cc3ccccc3OC)n2)c1 4851263 LYHSRFOKQPDFOM-UHFFFAOYSA-N 296.326 3.345 0 50 CGAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccccc2F)C1 4902283 UULPFEWSKCWMFT-NWDGAFQWSA-N 291.322 3.211 0 50 CGAA CSc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 6427488 RINHPBSTNZTFJF-UHFFFAOYSA-N 268.341 3.312 0 50 CGAA in-vitro COc1cccc(C(=O)N2CCCCCCC2)c1OC 6731094 PCHKJHSDYBVIKU-UHFFFAOYSA-N 277.364 3.110 0 50 CGAA O=C(CCCc1ccc(Cl)cc1)NCC(F)(F)F 51422723 RNQBQHGLHXTYRE-UHFFFAOYSA-N 279.689 3.341 0 50 CGAA CCC(CC)n1nc(C)cc1NC(=O)CC1CCOCC1 55183132 INGXAODQOGVBGC-UHFFFAOYSA-N 293.411 3.308 0 50 CGAA Oc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1 9547225 QUDDQBGGJIGUEU-JXMROGBWSA-N 279.299 3.053 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(F)c(F)c2)cc1 9690560 NWLWVLTUEFLTDA-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA COc1ccnc(CSC[C@H](CC(C)C)OC)c1OC 419463950 MJDVSPWKUCIPAR-LBPRGKRZSA-N 299.436 3.393 0 50 CGAA Cc1nc([C@H]2CCCN2CCO[C@H]2CCCCO2)cs1 248835698 NWYGUEPTRUBULO-CABCVRRESA-N 296.436 3.132 0 50 CGAA CC(C)N(CCO)C(=O)Nc1cccc2ccsc12 349878580 LRLXPNHPOVCCQH-UHFFFAOYSA-N 278.377 3.136 0 50 CGAA CCCCc1[nH]c([C@@H]2CNC(=O)C2)nc1-c1ccccc1 20539845 LHSUOXKNXUUPHP-ZDUSSCGKSA-N 283.375 3.023 0 50 CGAA Cc1ccsc1-c1nccn1CC[C@H]1CCCN1C 67821909 DSMIORDTATZMKO-CYBMUJFWSA-N 275.421 3.404 0 50 CGAA Cc1ccc(NC(=O)[C@H]2CC2(C)C)c(CN(C)C)c1 123705419 HZLBQPIBWFBZGI-CYBMUJFWSA-N 260.381 3.041 0 50 CGAA CCOc1ccc(-c2cc(CCN)ccc2OC)cc1 32598076 KYRBYOGNUGLHFO-UHFFFAOYSA-N 271.360 3.262 0 50 CGAA Cc1nc2ccccc2nc1-c1ccc2c(c1)OCO2 32565251 UZHDBQVMOGKOEJ-UHFFFAOYSA-N 264.284 3.334 0 50 CGAA Cc1nc2ccccn2c1CN(C)Cc1cc(C2CC2)on1 214977168 WUBUTNRJYDROHU-UHFFFAOYSA-N 296.374 3.140 0 50 CGAA Cc1cccc2c(C(=O)N[C@H]3CCOC3(C)C)coc12 335568870 NGDBGWNGRBPTQT-ZDUSSCGKSA-N 273.332 3.039 0 50 CGAA C=Cc1ccc(NC(=O)NC[C@@H](CC)OCC)cc1 97179489 DQKZXVXESABRSE-CQSZACIVSA-N 262.353 3.266 0 50 CGAA COc1cc(C)c(-c2nc(C)nc3ccsc23)cn1 1241750009 DEKYXBPETDOUKD-UHFFFAOYSA-N 271.345 3.379 0 50 CGAA C[C@@H]1CCCC[C@H]1N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 245311014 LMCXPADWPZPEKG-ICBNADEASA-N 288.479 3.395 0 50 CGAA C[C@@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C 249697848 UYWLHAPTZKHACA-ZGKBOVNRSA-N 257.377 3.487 0 50 CGAA Cc1ccc(CN(C)Cc2c[nH]nc2C)c(Cl)c1 639971482 DPIGFKMACPGJEJ-UHFFFAOYSA-N 263.772 3.312 0 50 CGAA Cc1cnc(NCc2ccc3ncn(C(C)C)c3c2)nc1 952991972 GPNNKNPNRWEQPJ-UHFFFAOYSA-N 281.363 3.328 0 50 CGAA CN1C(=O)CCC[C@@H]1c1nc(-c2ccccc2Cl)no1 1875281007 KVQLJGGPIBKXHZ-LLVKDONJSA-N 291.738 3.073 0 50 CGAA COC(=O)c1cc(-c2cnc3occc3c2)cc2[nH]ncc12 1875358561 AHABWCIYYAKDMD-UHFFFAOYSA-N 293.282 3.158 0 50 CGAA CC[C@@H](NCc1cnn(C)c1C)c1nc(C)c(C)s1 952975402 IRXJGAXAMZEFEF-CYBMUJFWSA-N 278.425 3.043 0 50 CGAA Clc1ccccc1-c1nnc([C@@H]2CCCOC2)o1 886034122 RQBBSPKFPZSITK-SECBINFHSA-N 264.712 3.284 0 50 CGAA C=CC(=O)N(Cc1cccs1)C1Cc2ccccc2C1 1335866054 FDNWLWNBVCQYTJ-UHFFFAOYSA-N 283.396 3.430 0 50 CGAA CC1(C)CCc2nnc(-c3c[nH]c4ccccc34)n2C1 1775984970 LMGSIHVAIRTMPD-UHFFFAOYSA-N 266.348 3.399 0 50 CGAA CC1(C)[C@H]2CN(c3ncc(C(F)(F)F)s3)C[C@H]21 276831111 VCKHCNHPSJLLAU-KNVOCYPGSA-N 262.300 3.254 0 50 CGAA C[C@@]1(CO)CCCCN1Cc1cccc(Cl)c1 170089229 ITIDMRAORKYCAE-AWEZNQCLSA-N 253.773 3.077 0 50 CGAA CC1(C)C(C(=O)O[C@@H](c2ncccn2)C2CC2)C1(C)C 170609294 AKBCCUATPTWJHE-LLVKDONJSA-N 274.364 3.153 0 50 CGAA CO[C@@H]1CCCC[C@@H]1OC(=O)CC1=CCCCC1 170622412 ICGSKBIQAGFVMO-KGLIPLIRSA-N 252.354 3.378 0 50 CGAA COC1(c2nc(-c3cccnc3C)cs2)CCOCC1 408524267 RQEJBFDPKRLYFE-UHFFFAOYSA-N 290.388 3.166 0 50 CGAA Oc1ccc2c(c1)[C@@H](NCc1cnc(C3CC3)o1)CCC2 569782487 YAINATNDBZRWCP-INIZCTEOSA-N 284.359 3.425 0 50 CGAA O=C(/C=C/c1ccccc1)NCCc1ccccc1 299667 BOSUEWCVNFFBGV-VAWYXSNFSA-N 251.329 3.059 0 50 CGAA biogenic,in-vitro O=C(O)Cc1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1 19742262 CFGKFCJLLKPMPK-UHFFFAOYSA-N 278.311 3.371 0 50 CGAA C[C@@H](CC(=O)NC[C@H]1C[C@@H](C)O[C@@H]1C)c1ccc(F)cc1 408520949 CMJIOXDEZBWZAC-KYEXWDHISA-N 293.382 3.249 0 50 CGAA CC(=O)c1ccccc1OCCCN1CCCCC1 2846151 DMCIANMTLSTYCD-UHFFFAOYSA-N 261.365 3.144 0 50 CGAA COc1ccc(CCN[C@@H]2CC[C@H](C)C2)cc1OC 23280193 JJZJQWLRGRNPLB-GXTWGEPZSA-N 263.381 3.025 0 50 CGAA COc1ccc(Cl)cc1CN(C)Cc1nnc(C)s1 271375523 CMTPUMYUYFTCTJ-UHFFFAOYSA-N 297.811 3.141 0 50 CGAA CC(C)n1ccc(CN2CCC[C@H]2c2cccnc2)n1 336823788 RGEKRLPOMGFFFG-INIZCTEOSA-N 270.380 3.196 0 50 CGAA CC(=O)Nc1ccc(-c2cncc(NCC(C)C)n2)cc1 2325806865 LSTPFJCCYFHGIC-UHFFFAOYSA-N 284.363 3.170 0 50 CGAA Nc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O 134105 SSOMFTACMFRZKK-UHFFFAOYSA-N 288.306 3.223 0 50 CGAA COc1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 179810 SAIOQNDACXZXAI-QGZVFWFLSA-N 299.395 3.469 0 50 CGAA CC1(C)C[C@@H]([C@H](CCN)Cc2ccccc2)CCO1 244190 IGPXGEIGHLYILV-CVEARBPZSA-N 261.409 3.399 0 50 CGAA COc1ccccc1-c1nc(-c2ccccc2)no1 275281 NWBYMIANMJZFFY-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccncc1 281849 KDMMANQCTONCJG-UHFFFAOYSA-N 299.333 3.448 0 50 CGAA O=C(Cc1ccc(Br)cc1)N1CCCCCC1 443552 MDSQYPIECGFRON-UHFFFAOYSA-N 296.208 3.394 0 50 CGAA biogenic CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(F)cc1 616410 MEKTVUIRTRNHKP-UHFFFAOYSA-N 293.363 3.349 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2CCc3ccccc32)c1 1460653 YUCMLOALDFTXBJ-AWEZNQCLSA-N 281.355 3.352 0 50 CGAA CO[C@@H](C)c1nnc(Nc2ccc(N(C)C)cc2)s1 2356153400 FAUUPSLPWAPVHX-VIFPVBQESA-N 278.381 3.055 0 50 CGAA CC(=O)Nc1ccc2[nH]c(-c3cccs3)nc2c1 4643259 NGHHXSPOPRWEDX-UHFFFAOYSA-N 257.318 3.250 0 50 CGAA CCCNC(=O)c1ccccc1NC(=O)CC(C)(C)C 4731659 HOSYGBOIKIBMCC-UHFFFAOYSA-N 276.380 3.201 0 50 CGAA Cc1ccc([C@@H](C)NC(=O)c2c(Cl)cnn2C)cc1C 6699047 IVNDNSPHGFMPLI-LLVKDONJSA-N 291.782 3.181 0 50 CGAA CCCN(CCC)C(=O)Nc1ccc(OC)c(OC)c1 6725667 CHKHPICUFPLOBU-UHFFFAOYSA-N 280.368 3.358 0 50 CGAA Cc1cc(O)n2nc(C)c(-c3ccccc3Cl)c2n1 100756855 GOLHRDNMMJJDPV-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA COc1ccc([C@H](O)c2ccc(Cl)cc2)cc1OC 4242411 GYACTWDYQKDXNM-OAHLLOKOSA-N 278.735 3.439 0 50 CGAA Cc1ccc2oc([C@@H]3NCCc4[nH]cnc43)c(C)c2c1 67842113 AZZFSQPTFOTLMF-OAHLLOKOSA-N 267.332 3.008 0 50 CGAA CC[C@@H](OC1CCCCC1)C(=O)NCc1nc(C)cs1 120226394 HSBJOQOKQPEPNO-CYBMUJFWSA-N 296.436 3.196 0 50 CGAA C[C@@H](CCCC(C)(C)O)n1ccnc1-c1ccncc1 67935032 ZVBPBUYMZSPUQS-ZDUSSCGKSA-N 273.380 3.447 0 50 CGAA CCOC(=O)c1cc(-c2ccccc2)[nH]c1N1CCCC1 168245 TVCCVTNTSHOKQT-UHFFFAOYSA-N 284.359 3.459 0 50 CGAA CCn1c(-c2ccc(OC(F)F)cc2)n[nH]c1=S 2573496 QODLJXDAONXKDR-UHFFFAOYSA-N 271.292 3.229 0 50 CGAA CCOC(=O)c1ccsc1NC(=O)c1ccc(C)cc1 4281408 ZBEULWZPZYPENP-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA Cc1cc(C)cc(CN2CC[C@]3(CCCO3)CCC2=O)c1 71757132 VEPDSGCPVUKISU-SFHVURJKSA-N 287.403 3.365 0 50 CGAA CC(=O)N[C@@H](c1nc(-c2ccccc2)no1)C1CCCC1 284948046 BFMVQYQSUMUAQQ-CQSZACIVSA-N 285.347 3.104 0 50 CGAA COCCC[C@H]1CCCCN1Cc1cccc(O)c1 77375046 PHDMUQLAFSVDQQ-OAHLLOKOSA-N 263.381 3.173 0 50 CGAA COC(=O)[C@H]1CCN(c2ccccc2)[C@@H]1c1ccccc1 216418021 VOZSSGGBPFOQNU-DLBZAZTESA-N 281.355 3.427 0 50 CGAA CCS(=O)(=O)c1ccccc1N1CCC[C@@H](C2CC2)C1 288381538 ZLPZIZGAOCDZIV-CQSZACIVSA-N 293.432 3.107 0 50 CGAA CCCc1nc(-n2cccc2)sc1C(=O)NC(C)C 49549067 AASQMZALSWROIV-UHFFFAOYSA-N 277.393 3.025 0 50 CGAA CSCC(=O)N1CCCC[C@@H]1CCc1cccc(O)c1 82115295 YRXJJIAASAMIHT-CQSZACIVSA-N 293.432 3.069 0 50 CGAA O=C(CCc1ccccc1Cl)NCCC[C@@H]1CCOC1 223395843 ROQKTQFUDRCNEV-CYBMUJFWSA-N 295.810 3.206 0 50 CGAA CC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1 225604277 BLMUMULYRLAEEP-KFWWJZLASA-N 289.375 3.145 0 50 CGAA Cc1nc(CCNc2nnc(C3CCC3)o2)sc1C 95372856 KNWROYALHCYOQZ-UHFFFAOYSA-N 278.381 3.065 0 50 CGAA Cn1nccc1CN1CCC[C@@H](c2ccccc2)CC1 93003755 PRULGMONHBNQTL-MRXNPFEDSA-N 269.392 3.190 0 50 CGAA COc1ccc(-c2ccncc2F)c2cccnc12 96137882 YYGFATMFXSGPLU-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA CN(c1ccccc1)c1ccc(CN2CC[C@@H](CN)C2)cc1 97499424 UMVRHOOKPPEDCD-KRWDZBQOSA-N 295.430 3.235 0 50 CGAA Cc1ncsc1C(=O)NC1(c2cc(F)ccc2F)CC1 534589997 PVHTXUOBWUYBLJ-UHFFFAOYSA-N 294.326 3.149 0 50 CGAA CC(C)[C@@H](NC(=O)c1ccncc1Cl)c1cccnc1 534649232 ARJHSLJTUBHULB-CQSZACIVSA-N 289.766 3.257 0 50 CGAA CC[C@H](NC1CSCCSC1)c1nccs1 534662721 DJCOXCZHUQVOGI-JTQLQIEISA-N 274.480 3.032 0 50 CGAA C[C@@]1(C(=O)NC2(C3CCCCC3)CC2)CCCCO1 827654656 GJULPYYQEXALJO-HNNXBMFYSA-N 265.397 3.175 0 50 CGAA C[C@@H](Cn1ccnc1)NCC1(c2ccccc2)CCCC1 584898633 XOEXLBWPELRNRB-INIZCTEOSA-N 283.419 3.373 0 50 CGAA CCOC[C@H]1CCN(c2cc(C)c(Br)cn2)C1 270290398 NYXIFXJXHNMLNT-NSHDSACASA-N 299.212 3.015 0 50 CGAA C[C@H]1CCCN1Cc1cccc(-c2ccc(=O)n(C)c2)c1 904754857 YLWLZYCQTDKRBA-AWEZNQCLSA-N 282.387 3.037 0 50 CGAA CC(C)[C@H](c1ccccc1)c1nc(-c2ncccn2)no1 270797899 NCKYQDQZPYBNET-CYBMUJFWSA-N 280.331 3.315 0 50 CGAA c1ccc(OC[C@@H]2C[N@]2CC2CC2)c(Cc2ccncc2)c1 1875385109 MXRUCAAIJHHQLX-RXVVDRJESA-N 294.398 3.145 0 50 CGAA FC(F)(F)c1cnc(S)c(Br)c1 71790995 WYEUNHLQJJDINM-UHFFFAOYSA-N 258.062 3.152 0 50 CGAA in-vitro COc1c(CN[C@H](C)c2cnc[nH]2)oc2ccccc12 1875285045 AVMIKWJCRBZFGJ-SNVBAGLBSA-N 271.320 3.015 0 50 CGAA CCCCn1nc(CC(C)C)nc1[C@@H]1CCCN1C 952868868 BMFUKTLQJNUJHO-ZDUSSCGKSA-N 264.417 3.043 0 50 CGAA Cc1ccc([C@@H]2CN(CC3C[C@H]4C[C@@H]4C3)C[C@H]2C(=O)O)cc1 1775985671 ORQVOHLHFDOZCT-XLAORIBOSA-N 299.414 3.141 0 50 CGAA Cc1ccncc1CC(=O)Nc1cccc(Cl)c1 1349552037 VKQLRXLEZSWDDW-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA COc1cc(Br)c2c(Cl)nc(C)nc2c1 166623863 OIZXEBAOXPAALJ-UHFFFAOYSA-N 287.544 3.363 0 50 CGAA Fc1ccc([C@@H]2CN(Cc3ccon3)CCO2)c(Cl)c1 187872204 JUGWDJRPUAZTEH-AWEZNQCLSA-N 296.729 3.041 0 50 CGAA Cc1cn2c(n1)CC[C@H](NCc1sccc1Cl)C2 225609806 OAYCPUKIINHEGW-JTQLQIEISA-N 281.812 3.011 0 50 CGAA FC(F)COc1ccccc1NCC[C@@H]1CCCO1 189668278 UENBTVPTTXFDSI-NSHDSACASA-N 271.307 3.312 0 50 CGAA O=C(Nc1cncc(F)c1)N[C@@H]1CCC[C@H](C2CC2)C1 566143868 FSGSJISAJYXEIS-WCQYABFASA-N 277.343 3.311 0 50 CGAA CCC[C@@H]1C=CCN1C(=O)c1ccc(C(C)=O)s1 1857704742 DOVYHDTWOFHSTE-LLVKDONJSA-N 263.362 3.131 0 50 CGAA C[C@H](c1cccnc1)n1ccnc1-c1nccs1 1875246120 ZAUQCTQYGZAHFJ-SNVBAGLBSA-N 256.334 3.011 0 50 CGAA CCc1ccc(CN2CC[C@](C)(O)[C@H](CC(C)C)C2)nc1 211131255 NVHRVDWUWYNSLI-AEFFLSMTSA-N 290.451 3.263 0 50 CGAA Cc1ccc(Cl)cc1CN=c1[nH]nc(C(F)F)o1 432152556 KCOGJXPKDNDPJQ-UHFFFAOYSA-N 273.670 3.003 0 50 CGAA Cc1ccc(NC(=O)CCn2nc(C)c(C)c2C)cc1 12420385 JDWVFOOPMGTCQB-UHFFFAOYSA-N 271.364 3.146 0 50 CGAA O=S(=O)(Cc1cccc(Cl)c1)N1CCCCCC1 16578040 KGEKVCDMESNZIP-UHFFFAOYSA-N 287.812 3.046 0 50 CGAA COc1cccc(CNCCc2ccccc2F)c1 19720745 LFRKZBANRVTNOS-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA CN(C)C1CCN(c2cccc(F)c2C(F)(F)F)CC1 169725647 POZRJJBKTMDTAB-UHFFFAOYSA-N 290.304 3.375 0 50 CGAA CC(C)c1cc(NC(=O)[C@@H]2C[C@@H](C)CCO2)n(C(C)C)n1 585081256 SYYSEDBJZQLKLW-JSGCOSHPSA-N 293.411 3.341 0 50 CGAA C[C@H](C(=O)N1CCO[C@@H](c2cccc(F)c2)C1)C(C)(C)C 265169454 CVLUORGMGJJIFC-IUODEOHRSA-N 293.382 3.408 0 50 CGAA CC1(C)CSCCN1Cc1nnc(-c2ccccc2)o1 225618094 WVPAQZRASZZQCH-UHFFFAOYSA-N 289.404 3.064 0 50 CGAA Cc1csc(CN(C)Cc2sc(C)nc2C)n1 172828639 REWSZIYBKFGNRF-UHFFFAOYSA-N 267.423 3.157 0 50 CGAA CC(C)=CCCc1nc(-c2ccccn2)nn1[C@H]1CCOC1 2100483777 NXFFEMWIPJXZSF-AWEZNQCLSA-N 298.390 3.200 0 50 CGAA c1cc(CN2CCC(C3CC3)CC2)c2cc[nH]c2n1 2325745797 FZMIIIACMLAFRO-UHFFFAOYSA-N 255.365 3.185 0 50 CGAA COc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1F 2325773269 DESDFWDLWANOOE-UHFFFAOYSA-N 297.329 3.337 0 50 CGAA O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1CC2CC1C2 2325842859 KUXBAJMAKIUATO-KKKMWLMNSA-N 276.424 3.158 0 50 CGAA Cc1nc2ccc(-c3cnc(N(C)C)c(Cl)c3)nc2[nH]1 2325879116 IOYOVQOZBXKDBU-UHFFFAOYSA-N 287.754 3.048 0 50 CGAA COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1 57588 LPNBCGIVZXHHHO-UHFFFAOYSA-N 282.295 3.477 0 50 CGAA endogenous,in-vitro Cc1ccc(N2CCN(Cc3ccsc3)CC2)cc1 276946 JHBLFUDACGRQMD-UHFFFAOYSA-N 272.417 3.379 0 50 CGAA O=C(NC(=S)Nc1cccc(Cl)c1Cl)C1CC1 556146 WCQVLISTZJPTJV-UHFFFAOYSA-N 289.187 3.216 0 50 CGAA CCCNC(=O)Nc1ccc(C)c(NC(=O)NCCC)c1 2166538 HOHMCBDZTBFPDX-UHFFFAOYSA-N 292.383 3.058 0 50 CGAA Cc1ccccc1OC[C@H](O)CN(CC(C)C)CC(C)C 2991939 BLSUZSBLONFRQS-QGZVFWFLSA-N 293.451 3.349 0 50 CGAA Cc1nc(-c2cccc(Cl)c2)sc1C(=O)O 4206842 PSIJLNNFMPSGMR-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccc(C)cc1)NCC2 4832313 MAHCADRFWTWORG-SFHVURJKSA-N 283.371 3.247 0 50 CGAA c1csc(-c2noc([C@@H]3COc4ccccc4O3)n2)c1 109461011 HBGSUFGAGQONKO-NSHDSACASA-N 286.312 3.311 0 50 CGAA Cc1cc2nc(NC(=O)[C@@H]3CCCO3)sc2cc1C 10252563 AHMPLUMAACROHA-NSHDSACASA-N 276.361 3.031 0 50 CGAA CC(=O)Nc1cc(NC(=O)c2ccccc2F)ccc1C 10772730 SHYNARQEAGJWMM-UHFFFAOYSA-N 286.306 3.345 0 50 CGAA O=C(Oc1ccccc1OC(=O)c1ccco1)c1ccco1 22205244 YLJINYDFZSAWCA-UHFFFAOYSA-N 298.250 3.311 0 50 CGAA CCc1noc([C@@H](C)N[C@H](C)Cc2ccc(C)cc2)n1 20908708 CROOVDAOKHVUTH-CHWSQXEVSA-N 273.380 3.222 0 50 CGAA O=c1[nH]c(/C=C/c2ccc(Cl)s2)nc2cnccc12 151503874 ADNBHELOBODAHB-DUXPYHPUSA-N 289.747 3.203 0 50 CGAA CN(Cc1ccc(Cl)nc1)Cc1ccccc1C(=O)O 67934885 GBDRDWKEXCNXKW-UHFFFAOYSA-N 290.750 3.065 0 50 CGAA Cc1ccc2occ(CC(=O)Nc3cccnc3)c2c1 4757776 DNJUODCIVOJECG-UHFFFAOYSA-N 266.300 3.317 0 50 CGAA Cc1ccc(NCc2nc3ccccc3c(=O)[nH]2)cc1C 37300621 VJLZXBVYVMJMAE-UHFFFAOYSA-N 279.343 3.152 0 50 CGAA Cc1cc(CN2CCCC[C@H]2CCN(C)C)oc1C 72411357 ZOYBSDVMGXJJCS-HNNXBMFYSA-N 264.413 3.203 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)CN(Cc1cscn1)CC3 215672965 CAKIGHLZOBREPA-UHFFFAOYSA-N 283.400 3.491 0 50 CGAA O[C@H](c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 71772208 GUVADVVPSJFACH-ZWKOTPCHSA-N 267.372 3.242 0 50 CGAA Cc1cccnc1NC(=O)c1ccc2c(ccn2C)c1 40266439 KBASXQASKCCESC-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA CCN(CC)CCN[C@@H](C)c1cc2cccc(OC)c2o1 97664121 VQWNIGSJCYQLSN-ZDUSSCGKSA-N 290.407 3.434 0 50 CGAA CCn1nc(C2CC2)nc1[C@@H]1CCc2ccccc2C1 96160424 CLJMFCLSAYLGTK-OAHLLOKOSA-N 267.376 3.448 0 50 CGAA Fc1ccc(/C=C/CN2CCO[C@H](c3cccnc3)C2)cc1 97784740 CYKLPYQVVUUAMN-DCKQQPRJSA-N 298.361 3.307 0 50 CGAA C[C@@H](c1ccc(-c2ccncc2F)cc1)N1CCOCC1 534666998 HTXJHOGHMWOIIK-ZDUSSCGKSA-N 286.350 3.281 0 50 CGAA CCC[C@@H](NC(=O)c1ccc(CC)s1)c1nccn1C 534673115 KHJCVSVSNMHNBA-GFCCVEGCSA-N 291.420 3.315 0 50 CGAA O=C(O)Cc1c(Cl)cc(OC(F)F)cc1Cl 263623621 JBLKGHFCNSQXFJ-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA CNC(C)(C)c1cn(Cc2c(C)ccc3ccccc23)nn1 585134354 PBMUOUGJFYBSIP-UHFFFAOYSA-N 294.402 3.243 0 50 CGAA Cc1ccc([C@H](NC2CCOCC2)c2ccncc2)cc1 584886241 CNUCFOCHCRKJGO-SFHVURJKSA-N 282.387 3.248 0 50 CGAA Cc1ncn(C)c1C(=O)N1CCC[C@@H](C(C)(C)C)CC1 670463570 DVVQTPMBQBUERR-CYBMUJFWSA-N 277.412 3.017 0 50 CGAA Cc1nc(NC2CC(C)(F)C2)cc(-c2ccccn2)n1 1875265618 WSOTVSWGNFALAS-UHFFFAOYSA-N 272.327 3.150 0 50 CGAA C[C@@H](CN)CNc1nc(-c2ccccc2)c2ccccc2n1 1575989388 XEVITTSZNONHQK-ZDUSSCGKSA-N 292.386 3.304 0 50 CGAA O=C(Nc1ccc(O)cc1)Nc1ccc2c(c1)COC2 170604294 DWVYEKZTYMGNQV-UHFFFAOYSA-N 270.288 3.066 0 50 CGAA N[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2c2ccccc2Cl)C1 250198298 PCDWLXFOBVIDMN-JMSVASOKSA-N 292.810 3.131 0 50 CGAA CC(C)(C)n1cc(CNc2ccc(Cl)c(F)c2)nn1 189946220 CIVANGLHJBVVPQ-UHFFFAOYSA-N 282.750 3.438 0 50 CGAA COc1c(N)ccnc1-c1cnc2cc(F)ccc2c1 1875244797 VFIDVTDIAGQGCW-UHFFFAOYSA-N 269.279 3.027 0 50 CGAA CC(C)CSc1nnc(NC(=O)C2(C)CC2)s1 1875245595 HPFJZENWDOYBMS-UHFFFAOYSA-N 271.411 3.025 0 50 CGAA C[C@@H]1C[C@H]2CC[C@@H](c3nc(-c4ccsc4)no3)CN2C1 1615571892 RMTZMOGUSXXQDJ-NQBHXWOUSA-N 289.404 3.386 0 50 CGAA CCn1nc(C)c(CNc2ncc(F)cc2Cl)c1C 1616034428 FWVYPRFWIKROSW-UHFFFAOYSA-N 282.750 3.319 0 50 CGAA Cc1cc(OC[C@H](O)CN[C@H](C)CC2CC2)ccc1Cl 20388355 DTVSXZBIZMYVOZ-TZMCWYRMSA-N 297.826 3.166 0 50 CGAA CCc1n[nH]c(SCc2ccc(Cl)cc2)n1 5686697 AGEYHEDEFXPWOE-UHFFFAOYSA-N 253.758 3.313 0 50 CGAA C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)C(C)(C)F 157281399 AHXULHAOWLUJCK-JQWIXIFHSA-N 267.319 3.278 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC(=Cc2ccccc2)CC1 1857528122 NTQKFNPFNGVKHY-UHFFFAOYSA-N 293.370 3.215 0 50 CGAA CN(C)C(=O)c1cccnc1-c1nc2ccccc2s1 5423276 RUUUUPKNQIJGBP-UHFFFAOYSA-N 283.356 3.060 0 50 CGAA COc1ccc(C(=O)Nc2ccc(O)cc2)cc1Cl 367852 UQFDYDJYDUCQIN-UHFFFAOYSA-N 277.707 3.307 0 50 CGAA O=C(NC1CC1)N1CCCC2(CCCCC2)CC1 253432116 WMLYRZQHVIWCMZ-UHFFFAOYSA-N 250.386 3.295 0 50 CGAA COc1ccc(-c2nn(-c3ccccc3)cc2CN)cc1F 1857796574 CVJWGZNIVMFBGF-UHFFFAOYSA-N 297.333 3.146 0 50 CGAA CC1(C)CN(Cc2ccc3occc3c2)C[C@@H]1CC(=O)O 2325787910 BJUCWTHVCFSLAI-AWEZNQCLSA-N 287.359 3.366 0 50 CGAA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 127324 ZYZASMFVXCZPEW-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1 129290 FEDJIXSTQIHTPD-UHFFFAOYSA-N 284.359 3.079 0 50 CGAA O=C(Nc1ccccc1F)c1ccc2nsnc2c1 303080 PFTMLYJUVJSKEA-UHFFFAOYSA-N 273.292 3.083 0 50 CGAA COc1cccc(C(=O)Nc2ccc(F)cc2)c1OC 364161 VCYXODZJQGOPRP-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA COc1ccccc1NC(=O)N(C)C1CCCCC1 396323 VIHCXGDWVOSJAV-UHFFFAOYSA-N 262.353 3.492 0 50 CGAA Cc1ccnc(NC(=O)CCCc2ccccc2)c1 457941 LNQAJZPJVHSKHQ-UHFFFAOYSA-N 254.333 3.351 0 50 CGAA CC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 466286 HBZFTPRMTSJSKU-UHFFFAOYSA-N 250.298 3.216 0 50 CGAA CC(C)CC(=O)Nc1cc(Cl)ccc1N1CCOCC1 556522 GPGKWVRSUAQJDS-UHFFFAOYSA-N 296.798 3.161 0 50 CGAA NC(=O)c1ccc(OCc2ccccc2Cl)cc1 7509767 HMQLQXHEUKTTRV-UHFFFAOYSA-N 261.708 3.018 0 50 CGAA Cc1nn(C(=O)c2ccc(NC(=O)C(C)C)cc2)c(C)c1C 10155620 YWYMJZXDQUTLOC-UHFFFAOYSA-N 299.374 3.091 0 50 CGAA Cn1cc(CN2CCC(Cc3ccccc3F)CC2)cn1 20999180 GOCRLUXGURHQGU-UHFFFAOYSA-N 287.382 3.014 0 50 CGAA COc1cc(Br)cc(OC)c1Cl 118780324 NMOAOMYTJQDCES-UHFFFAOYSA-N 251.507 3.120 0 50 CGAA CCN(C/C=C/c1ccccc1)C(=O)Cc1ccncc1 55325768 LFSFBKZJMNKWCQ-RMKNXTFCSA-N 280.371 3.186 0 50 CGAA COc1ccc(CCN(C)Cc2ccsc2)cc1OC 23114755 AEOBCUCCJQKXBN-UHFFFAOYSA-N 291.416 3.440 0 50 CGAA Cc1nc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)c(C)o1 77487488 PDZUJRUVEIIGCJ-CYBMUJFWSA-N 288.322 3.060 0 50 CGAA c1ccc(-c2ccccc2OCCCN2CCNCC2)cc1 22032666 DKLBDMWARIMERP-UHFFFAOYSA-N 296.414 3.028 0 50 CGAA Cc1cc(N2CCO[C@H](c3ccccc3F)C2)ccn1 253419773 AJDWVNFMSMEGGW-INIZCTEOSA-N 272.323 3.107 0 50 CGAA CCc1ccc(NC(=S)Nc2cn(C)nc2C)cc1 2799892 LWBSICDXIKXPFE-UHFFFAOYSA-N 274.393 3.100 0 50 CGAA CCOc1cc([C@@H](O)C(Cl)(Cl)Cl)ccc1O 37625870 DVAGFVXUFIKSCK-SECBINFHSA-N 285.554 3.195 0 50 CGAA Cc1cccc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)c1 5755755 PKQAUOKQVRHJGS-INIZCTEOSA-N 295.338 3.167 0 50 CGAA O=C([C@H]1CCc2cccnc21)N1CCCC12CCCCC2 335115060 ATZQWAWCYJZKAA-HNNXBMFYSA-N 284.403 3.437 0 50 CGAA C[C@H]1CC(C)(C)c2ccccc2N1C(=O)c1cnccn1 241447091 NRDGMUPZHOOQLX-LBPRGKRZSA-N 281.359 3.193 0 50 CGAA CCN1CC[C@H]([C@](CC)(OC(C)=O)c2ccccc2)C1 71772238 WRNWVPCVFAXKQV-DLBZAZTESA-N 275.392 3.197 0 50 CGAA Cc1nc(C)c(C(=O)NCC23CCC(CC2)C3)s1 339856899 YYOCBVQTAVGPAZ-UHFFFAOYSA-N 264.394 3.070 0 50 CGAA COCCOc1ccc(-c2n[nH]c(C3CCCC3)n2)cc1 426641396 AGNWIGLUWSMGEH-UHFFFAOYSA-N 287.363 3.155 0 50 CGAA CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN 236924968 SMFHPMAQISHRLI-UHFFFAOYSA-N 289.206 3.081 0 50 CGAA Cc1c(C(=O)Nc2ccccc2F)c(=O)[nH]c2ccccc12 146614288 QWHMECSAJCCODM-UHFFFAOYSA-N 296.301 3.228 0 50 CGAA CCC[C@@H](C)C(=O)N1CCC(c2nccn2CC)CC1 91793069 YTCNKJSRASCBRV-CYBMUJFWSA-N 277.412 3.045 0 50 CGAA CC(=O)NCc1cccc(CCOCc2ccccc2)c1 91574300 AKYULQUKKUXDRF-UHFFFAOYSA-N 283.371 3.082 0 50 CGAA Cc1ccc(C)c(OCCCN(C)Cc2nc[nH]c2C)c1 244673988 HZIRJDJAYDQVHK-UHFFFAOYSA-N 287.407 3.236 0 50 CGAA C[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]1[C@H]1[C@H]6[C@H]7[C@H]8[C@@H]([C@@H]3[C@H]3[C@@H]8[C@H]8[C@H]7[C@H]1[C@H]5[C@@]8(C)[C@@H]43)[C@H]62 257359016 XYHGKWSRAPAZMV-NXPUDIIJSA-N 288.434 3.240 0 50 CGAA COC(=O)Cc1ccc(Cl)c(Cl)c1OC(F)F 263624887 UWVOKSSSWOVELT-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA C[C@@H](NC(=O)c1cnc(O)c(Cl)c1)C1=CCCCC1 820723370 LJXMCNGMEHDQNU-SECBINFHSA-N 280.755 3.059 0 50 CGAA CCCCCc1nc([C@@H](C)c2ccc(O)cc2)n[nH]1 822858888 ANCSSNGLKMNAFL-NSHDSACASA-N 259.353 3.395 0 50 CGAA Cc1cccc(C2(NC(=O)N3C[C@H]4CC[C@H]3C4)CC2)c1 584884867 AZUHZKBHBVMLNU-ZFWWWQNUSA-N 270.376 3.178 0 50 CGAA CN1CCCCC[C@H]1c1ncnn1CCc1ccccc1 670472129 LUYPJUMQWYLWQN-INIZCTEOSA-N 284.407 3.068 0 50 CGAA COCc1csc(CN=c2[nH]cnc3cc(C)ccc23)c1 1875295458 YQBHXORCUUOIFU-UHFFFAOYSA-N 299.399 3.180 0 50 CGAA c1ccc(C[N@]2C[C@H]2COc2ccc3ncccc3c2)cc1 1875379798 XBDYADURQISRLO-LAUBAEHRSA-N 290.366 3.498 0 50 CGAA COCCc1ccc(-c2ccc(C(=O)OC)cc2O)cc1 1875339453 KEOHIUHOSZBUJB-UHFFFAOYSA-N 286.327 3.035 0 50 CGAA Cc1ncc(C(C)C)c(NCc2ccc3nc(O)[nH]c3c2)n1 952970163 HVDIMRRMMXEXQF-UHFFFAOYSA-N 297.362 3.102 0 50 CGAA c1ccc(OCC2CCN(c3nnc(C4CC4)o3)CC2)cc1 276291117 QBZHIYDBOZYBIM-UHFFFAOYSA-N 299.374 3.242 0 50 CGAA c1ccc2c(c1)CCC[C@@H]2CNc1ncnc2oncc12 225503141 DRMPREPMMYDUQF-GFCCVEGCSA-N 280.331 3.150 0 50 CGAA CC(C)(CC(=O)O)NCc1cccc(C(F)(F)F)c1 571773840 JPNNAIKLFAHXCH-UHFFFAOYSA-N 275.270 3.048 0 50 CGAA O=C(N[C@@H]1COc2ccc(Cl)cc21)[C@H]1CC12CCC2 675564277 IBTPPTNBBBUBSW-VXGBXAGGSA-N 277.751 3.080 0 50 CGAA Cc1cc(Br)c(N)c(Br)c1 163293 ATDIROHVRVQMRO-UHFFFAOYSA-N 264.948 3.102 0 50 CGAA in-vitro C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCCC1 1125619 NTBVPIRFWACTNO-ZDUSSCGKSA-N 275.392 3.374 0 50 CGAA CCOC(=O)c1sc(-c2ccc(OC)cc2)nc1C 5183454 JSRLIKYMFUPJKF-UHFFFAOYSA-N 277.345 3.304 0 50 CGAA C[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1 12383637 CPDPSGUFSWNHNG-WTNCMQEWSA-N 255.317 3.040 0 50 CGAA Brc1ccccc1OCCCn1ccnc1 13284767 OEQNKTSIGYGYOO-UHFFFAOYSA-N 281.153 3.115 0 50 CGAA CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccon1 16605455 JQIZBNRXYYYXDG-NSHDSACASA-N 280.711 3.124 0 50 CGAA CCc1ccc2nc(N3C[C@H]4C[C@H](O)C[C@H]4C3)cc(C)c2c1 1857684510 QPGAZVWOXMLUSS-ZSHCYNCHSA-N 296.414 3.313 0 50 CGAA COc1ccc(Cl)cc1NC(=O)NC1CCCC1 6741177 KZDBUHHNRPAWRH-UHFFFAOYSA-N 268.744 3.413 0 50 CGAA Cc1oc(C(C)C)cc1-c1nnc(-c2ncccn2)o1 1118082445 DAZMWZHYQKVPKL-UHFFFAOYSA-N 270.292 3.218 0 50 CGAA Nc1c(C(=O)Nc2cccc(F)c2)sc2ncccc12 10010824 ZXKQSSWXDIXVFU-UHFFFAOYSA-N 287.319 3.270 0 50 CGAA CNC[C@H]1CCCN1C(=O)c1sc2ccccc2c1C 237275624 LONFUPBDXGWBQN-GFCCVEGCSA-N 288.416 3.034 0 50 CGAA CN(C)c1cccc(OC[C@H](O)c2cccc(F)c2)c1 153992796 GHCGKTPUVVPYMN-INIZCTEOSA-N 275.323 3.004 0 50 CGAA O=C(O)C[C@H]1CCCN(Cc2ccc(F)cc2F)CC1 299746343 WTFGKJLFUSOASS-NSHDSACASA-N 283.318 3.042 0 50 CGAA c1nc(N[C@@H]2CC[C@@H]3C[C@@H]3C2)cc(N2CCCCC2)n1 645396397 AXWROKJAJGWSDJ-MGPQQGTHSA-N 272.396 3.067 0 50 CGAA O[C@H](CNC1CCCC1)COc1ccc2ccccc2c1 5051245 VCPNPLOMWAJXOA-QGZVFWFLSA-N 285.387 3.112 0 50 CGAA C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccccc2)[C@@H]1C 393548 AVYMMPQENKSLPD-QWHCGFSZSA-N 287.384 3.388 0 50 CGAA Cc1c(Cl)cccc1NC(=S)N1CCC[C@H](CO)C1 477852 RPTXBGIKZFUUEF-NSHDSACASA-N 298.839 3.050 0 50 CGAA CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl 1844432 IKCXXICLZZLTHY-UHFFFAOYSA-N 276.163 3.102 0 50 CGAA CCCCOc1c(Cl)cc(C(=O)O)cc1OC 2181840 GEFFQWTVLBEQKZ-UHFFFAOYSA-N 258.701 3.226 0 50 CGAA O=C(Nc1n[nH]c2cc(C(F)(F)F)ccc12)c1ccc[nH]1 2356166673 IMNMPSKJINVQRD-UHFFFAOYSA-N 294.236 3.162 0 50 CGAA FC(F)(F)c1ccc(-c2noc(CN3CCCC3)n2)cc1 4520738 AXIKCIFCGGKDPC-UHFFFAOYSA-N 297.280 3.351 0 50 CGAA CC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1 9364913 TWTTXAJXTORBOD-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA CC(=O)[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 25558817 GGQKABWCJYUHBI-CJNGLKHVSA-N 298.367 3.207 0 50 CGAA CC[C@H](CO)N(CCCSC)Cc1ccc(F)cc1 55134045 OAZHRXRFBLJKQB-OAHLLOKOSA-N 285.428 3.152 0 50 CGAA COc1ccc2[nH]c(CNC(=O)c3occc3C)cc2c1 67655030 RVIZCZXGNYWCOR-UHFFFAOYSA-N 284.315 3.008 0 50 CGAA CCCC[C@H](CCC)NC(=O)[C@@H](N)c1c(F)cccc1F 423271561 XZVXREIDSKMOQO-NHYWBVRUSA-N 298.377 3.440 0 50 CGAA Cc1ccc(-n2nc(C(C)C)nc2[C@H](C)O)cc1C 65470022 YPTPCQVPLFAMDQ-LBPRGKRZSA-N 259.353 3.061 0 50 CGAA COc1ccc(-c2[nH]c(=O)oc2-c2ccc(OC)cc2)cc1 34064149 HFOCCBHLEXIVED-UHFFFAOYSA-N 297.310 3.319 0 50 CGAA O[C@H]1Cc2ccccc2[C@H]1Sc1nc2ccccc2[nH]1 4002904 RYVATGWKVRMSLP-LSDHHAIUSA-N 282.368 3.313 0 50 CGAA Clc1ccc(CCCCNCc2ncc[nH]2)s1 283797095 AZFJSEGZDCSAIU-UHFFFAOYSA-N 269.801 3.237 0 50 CGAA FC(F)(F)c1n[nH]c2ccc(Br)cc12 75884078 DSAREEUXBAIGHA-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA CCN(Cc1ccc(OC)c(F)c1)Cc1cnn(CC)c1 215543315 CCCMGGFJHZPBHC-UHFFFAOYSA-N 291.370 3.073 0 50 CGAA Cc1cnc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cn1 77357681 LRJWPLLFVXIWEJ-MRXNPFEDSA-N 299.349 3.292 0 50 CGAA CCC(=O)NCc1ccccc1-c1ccnc2[nH]ccc12 72148145 UQRPGXWRSAVKLN-UHFFFAOYSA-N 279.343 3.256 0 50 CGAA O=C(N[C@@H]1CCc2ccccc21)[C@@H]1CCC(F)(F)C1 336568090 ZDOJTTSYORPPFQ-DGCLKSJQSA-N 265.303 3.226 0 50 CGAA CN(C(=O)c1ccccc1OC1CC1)c1ncccc1F 288593797 NGLVEZDLGRFSSR-UHFFFAOYSA-N 286.306 3.039 0 50 CGAA COc1ccccc1CCC(=O)Nc1ccc2[nH]cnc2c1 40268135 PSWALQWPIRMPSQ-UHFFFAOYSA-N 295.342 3.143 0 50 CGAA C[C@H](O)c1cccc(-c2ccc(-c3cn[nH]c3)cc2)n1 426487289 DMXADOWWDBFRHF-NSHDSACASA-N 265.316 3.192 0 50 CGAA CCc1nn(C)cc1-c1ccc([C@@H](C)N(C)C)cc1 426541183 APKDAKTYEJWDAC-GFCCVEGCSA-N 257.381 3.272 0 50 CGAA COc1cccc(C(=O)N2CC[C@H](CC(C)C)C2)c1F 90422901 BBUSEQOJUBIZTA-GFCCVEGCSA-N 279.355 3.343 0 50 CGAA Clc1ccc(CNc2nnc([C@H]3CCCO3)o2)s1 181804496 FUXDVNFJGDGEEB-MRVPVSSYSA-N 285.756 3.248 0 50 CGAA CCOCC1(CNC(=O)Nc2cccc(F)c2)CCC1 299765536 HXPDAOXSNRVDJC-UHFFFAOYSA-N 280.343 3.154 0 50 CGAA CN(Cc1cc(F)c(F)cc1F)CC1(CO)CCCC1 670452183 HKICROYGUIMHCS-UHFFFAOYSA-N 287.325 3.088 0 50 CGAA COC[C@H](C)N(Cc1cccc(F)c1)C(=O)C1CC=CC1 952987711 MSALPXYPLRTIIB-ZDUSSCGKSA-N 291.366 3.155 0 50 CGAA CC[C@H](c1ccccn1)N(C)C(=O)c1ccc(Cl)cn1 952986127 DRHWDAJNUXDPCF-CQSZACIVSA-N 289.766 3.353 0 50 CGAA C[C@H](CC(F)(F)F)NCc1nncn1C1CCCCC1 952861711 IUZJDLICTQRCQR-SNVBAGLBSA-N 290.333 3.214 0 50 CGAA Cc1ccc(CS(=O)(=O)N(CC(C)C)C2CC2)c(F)c1 170613308 OIUMNIIHBXOMEI-UHFFFAOYSA-N 299.411 3.084 0 50 CGAA COC(=O)[C@@H](C)CSCc1cnc2ccccc2c1 281040488 RJQPSNXESFUGIM-NSHDSACASA-N 275.373 3.277 0 50 CGAA C[C@H]1CO[C@H](c2ccccc2)CN1CCc1cccnc1 172160448 GIOUPBDLYOOHTK-YJBOKZPZSA-N 282.387 3.086 0 50 CGAA Cc1cc([C@@H](C(=O)O)N2C[C@H]3CC=CC[C@H]3C2)ccc1F 1506415592 PMXSUPTVHSRINJ-LZWOXQAQSA-N 289.350 3.158 0 50 CGAA Cc1nc2cc(-c3ccc(CN)cn3)ccc2s1 1875242952 JMIDSLMMPOXVTD-UHFFFAOYSA-N 255.346 3.125 0 50 CGAA O=C(Cc1ccccc1Cl)Nc1ccncc1F 132192463 GKZNMUVITBLHHI-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA CN(C)[C@H]1CCC[C@@H]1Nc1nccc2ccccc12 1616158564 QNQGMKXEIPRBDN-GJZGRUSLSA-N 255.365 3.129 0 50 CGAA Cc1ccncc1NC(=O)CCc1ccccc1F 591240217 QOFPSTBMBIOUPW-UHFFFAOYSA-N 258.296 3.100 0 50 CGAA CC(C)(C)C(=O)N1CCN(Cc2ccccc2Cl)CC1 12381291 RQGBAELGCDQDSK-UHFFFAOYSA-N 294.826 3.030 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccc(F)c(F)c2)c1 12765944 VHCXVUZSLJMQSI-UHFFFAOYSA-N 290.269 3.176 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)Cc1ccccc1 13672895 ONTZRZJYKFISMK-ZDUSSCGKSA-N 251.329 3.207 0 50 CGAA CSc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1 15441472 ASFVDGBQRVYYJW-QWHCGFSZSA-N 278.373 3.482 0 50 CGAA O[C@H](Cc1ccccc1)C1CCN(C[C@H]2CC23CCC3)CC1 19229116 ZZAPDSQVUPAWDJ-RTBURBONSA-N 299.458 3.492 0 50 CGAA COc1cccc(C(=O)Nc2cnc3ccccc3c2)c1 318999 DMQSZMHPWNWUCQ-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA COC(=O)C[C@]1(C)O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@H]21 229989307 XRDDYUNKXJBGLX-GHYKFQNRSA-N 278.392 3.480 0 50 CGAA biogenic O=C(Nc1ccc(Cl)nc1)N1CC[C@H]2CC[C@@H](C1)S2 860506328 DAKVLSZVQIHSBT-MNOVXSKESA-N 297.811 3.237 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)NC2CCCCC2)c1 2761200 CQICVEGNOAVRCF-ZDUSSCGKSA-N 261.365 3.211 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@H]1C[C@H]3CC[C@H]1O3)C2 241368061 MJTLELAWWQRNNF-HSBZEZKHSA-N 278.392 3.312 0 50 CGAA CC[C@@H]1COCc2nnc(-c3cccc(Cl)c3)n21 2100539676 TVSUBZFWXXUIBR-LLVKDONJSA-N 263.728 3.080 0 50 CGAA CSc1nnc(NC(=O)[C@H]2C[C@@H]2c2cccs2)s1 1857798701 ZMFYTOSAVWNEHE-BQBZGAKWSA-N 297.430 3.064 0 50 CGAA O=Cc1c(Nc2ccccc2O)c2ccccc2oc1=O 2080385479 KRMABVGNGIGNLE-UHFFFAOYSA-N 281.267 3.055 0 50 CGAA CN=c1[nH]c2ccc(-c3cncc(C(C)(F)F)c3)cc2[nH]1 2325869155 ARFAOCQSLORBKJ-UHFFFAOYSA-N 288.301 3.200 0 50 CGAA COc1ccc(C(=O)N2CCCc3ccccc32)cc1 101666 ISOIKTAKKIUWNB-UHFFFAOYSA-N 267.328 3.288 0 50 CGAA CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1 142468 PLTUDBPVOJHPFT-UHFFFAOYSA-N 268.316 3.206 0 50 CGAA Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1 146971 USIZHCMJRHPTGY-UHFFFAOYSA-N 277.327 3.433 0 50 CGAA c1ccc(-c2csc(Nc3ncccn3)n2)cc1 245467 FMLLSOIFCVZTFJ-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA aggregator CC(C)CC[C@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21 342185 QWFJIWANTWCIHT-HNNXBMFYSA-N 286.419 3.348 0 50 CGAA biogenic O=C(Cc1c(F)cccc1Cl)Nc1ccccn1 343974 GQADUFZVZPUJGA-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA Cc1cccc(NC(=S)NC(=O)c2ccccc2)c1 407979 KECQWDNRDLXQKJ-UHFFFAOYSA-N 270.357 3.122 0 50 CGAA CC[C@H](C)[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O 572990 GMILOWKSSAKXSE-JOYOIKCWSA-N 299.330 3.287 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cccnc1 917586 GPHCVHSMHHULJV-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA O=C(O)c1csc(Nc2ccc(Cl)cc2)n1 2528915 CKPFGKWKFOXQJJ-UHFFFAOYSA-N 254.698 3.238 0 50 CGAA CCCOc1ccc(C(=O)N2CCC(C)CC2)cc1 2755583 KHDFXGFRQNJVMG-UHFFFAOYSA-N 261.365 3.348 0 50 CGAA COCCSc1ccccc1C(=O)NC1CCCCC1 2865275 RXHLLTWAABAORJ-UHFFFAOYSA-N 293.432 3.488 0 50 CGAA O=C(C1c2ccccc2Oc2ccccc21)n1cccn1 6341631 PXGPXAXDSXHCEA-UHFFFAOYSA-N 276.295 3.461 0 50 CGAA COc1ccc(Cl)cc1-c1noc(-c2ccncc2)n1 6703554 VKKCQQNYOUWIRN-UHFFFAOYSA-N 287.706 3.461 0 50 CGAA Cc1cc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)no1 6826200 XQVYDCNYTHFIOZ-VIFPVBQESA-N 274.295 3.104 0 50 CGAA CCCN(CCCn1nc(C)cc1C)Cc1cccnc1 55211554 DKOODMQBKZMNMH-UHFFFAOYSA-N 286.423 3.197 0 50 CGAA Cc1nc(CN(C)CC[C@@H](C)c2ccccc2)no1 65525891 HHPLBYZIEJYAQB-GFCCVEGCSA-N 259.353 3.004 0 50 CGAA CCn1cc(C(=O)N2CCC[C@@H](c3cccc(C)c3)C2)cn1 20109952 ADCMXRSMILINLL-MRXNPFEDSA-N 297.402 3.231 0 50 CGAA CCN(Cc1noc(C)n1)C(=O)c1cc2cc(C)ccc2o1 65398677 FKYKBCMHELZSTB-UHFFFAOYSA-N 299.330 3.095 0 50 CGAA COC[C@H]1CCN1Cc1cccc(OC2CCCC2)c1 354058044 CLJMBBKEWAUXTJ-OAHLLOKOSA-N 275.392 3.229 0 50 CGAA COc1ccc(C(=O)CC2(C(=O)O)CCCCC2)cc1 337208 VYZUGDGQJPXEGN-UHFFFAOYSA-N 276.332 3.303 0 50 CGAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O 1406632 ZCTOHBFEFKORRJ-UHFFFAOYSA-N 285.130 3.494 0 50 CGAA Cc1cc(CNC(C)(C)COCc2ccccc2)on1 253397387 SOPFPFFMOOBTSV-UHFFFAOYSA-N 274.364 3.068 0 50 CGAA CCOP(=O)(CP(=O)(OCC)OCC)OCC 1720920 STJWVOQLJPNAQL-UHFFFAOYSA-N 288.217 3.476 0 50 CGAA biogenic COc1ccc(C=O)cc1Cn1nc(C(F)(F)F)cc1C 2557845 IEVOUVPXVZWHOE-UHFFFAOYSA-N 298.264 3.080 0 50 CGAA NC(=O)C[C@H]1CCCN(Cc2ccccc2C2CC2)CC1 606445046 NHYPLVKYPIZVPR-AWEZNQCLSA-N 286.419 3.042 0 50 CGAA Clc1ccc(CN2CCCC[C@H]2CN2CCCC2)o1 215301182 HTMLUHJRKVBCPH-ZDUSSCGKSA-N 282.815 3.383 0 50 CGAA O=C1C[C@@H](Cc2ccccc2)c2c(n[nH]c2C2CCC2)N1 34486803 KPKRDHVGGYBIGR-CYBMUJFWSA-N 281.359 3.346 0 50 CGAA O=C(N[C@@H]1CCc2ccccc21)[C@H]1CCC(F)(F)C1 336568091 ZDOJTTSYORPPFQ-WCQYABFASA-N 265.303 3.226 0 50 CGAA CC[C@H](NC(=O)C1CCC1)c1nc(C)c(C)s1 218917945 QXADUAFKLNSARL-NSHDSACASA-N 252.383 3.127 0 50 CGAA C[C@H]1CCCN1Cc1ccc(CCC(C)(C)O)cc1 72424659 HGLOVSQRGXBIBV-AWEZNQCLSA-N 261.409 3.374 0 50 CGAA Cc1ccc2oc(C(=O)N[C@@H]3CCCC3(C)C)cc2n1 174968700 OCJTZYZGHPGCJE-CQSZACIVSA-N 272.348 3.445 0 50 CGAA COc1ccc(C2=NC3(CCCCC3)N=C2S)cc1 71289309 AKXKCGNSPZSNJZ-UHFFFAOYSA-N 274.389 3.487 0 50 CGAA CC(C)CNC[C@@H](O)Cn1c2ccccc2c2ccccc21 316987352 KYAAXYBMDGLKJS-OAHLLOKOSA-N 296.414 3.401 0 50 CGAA C[C@H](NC(=O)c1cc(-c2ccccn2)n[nH]1)c1ccsc1 97743532 HAGBENPCUWOMOZ-JTQLQIEISA-N 298.371 3.024 0 50 CGAA CO[C@H](C)c1cccc(-c2ccc(C(=O)N(C)C)o2)c1 426477453 VOQGJKLPJHPSGH-LLVKDONJSA-N 273.332 3.356 0 50 CGAA CCCO[C@H](C)c1ncnn1-c1ccc(F)cc1F 91678541 QUAGJYYHSCPTHS-SECBINFHSA-N 267.279 3.033 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239403299 RSMDIWAAJFIOIB-BYNSBNAKSA-N 299.370 3.019 0 50 CGAA CCCn1cc(CNC(=O)Nc2ccccc2C2CC2)cn1 96139427 XFBHGXIXSNWIJS-UHFFFAOYSA-N 298.390 3.492 0 50 CGAA CCCC1(NC(=O)[C@H](c2ccccc2C)N(C)C)CC1 95529221 NFFYOJUBGCJTNO-HNNXBMFYSA-N 274.408 3.047 0 50 CGAA CCC[C@@]1(C(=O)O)CCCN(Cc2cc(C(C)C)on2)C1 91769354 QXTHBTGEFWYNJJ-MRXNPFEDSA-N 294.395 3.265 0 50 CGAA CCC1=NO[C@H](CN(Cc2ccccn2)Cc2ccco2)C1 244691022 JBFSUFZFWJUEOF-KRWDZBQOSA-N 299.374 3.232 0 50 CGAA CN(C(=O)Nc1cc(F)cc(F)c1)[C@@H]1CCOC(C)(C)C1 299773810 FYDPZFMVOJWJAD-CYBMUJFWSA-N 298.333 3.386 0 50 CGAA CC(C)n1cncc1-c1ccc(Cl)c(C(=O)O)c1 725246289 TZMBZEQUBBEXQV-UHFFFAOYSA-N 264.712 3.483 0 50 CGAA C[C@H]([C@H](C(=O)O)c1ccc(F)cc1)C(F)(F)F 165603658 CPHKTVAHSGWUHY-MUWHJKNJSA-N 250.191 3.192 0 50 CGAA c1ccc(-n2ncc(NCc3cnc(C4CC4)s3)n2)cc1 1875284215 QLKGOGVYAFETON-UHFFFAOYSA-N 297.387 3.213 0 50 CGAA C=CC(=O)Nc1ccc(C)cc1-c1nc(C2CC2)no1 1875267066 GMMSJVJIJMDHJE-UHFFFAOYSA-N 269.304 3.047 0 50 CGAA Cc1cnn([C@@H](C)C(=O)Nc2ccc3scnc3c2)c1 952963815 KWNCJQAGCWOIPQ-JTQLQIEISA-N 286.360 3.001 0 50 CGAA CN(CCc1ccccn1)Cc1ccc(F)cc1F 16513158 DZRQISPEVWDMGV-UHFFFAOYSA-N 262.303 3.034 0 50 CGAA C[C@@H](CC(=O)N(C)c1cc(Br)ccn1)C1CC1 1775998180 AWFHUIZZVMDHTN-VIFPVBQESA-N 297.196 3.243 0 50 CGAA C1CCC(N2CCN(C3CCCCC3)CC2)CC1 19367047 PMKYZLGUIDMJBM-UHFFFAOYSA-N 250.430 3.269 0 50 CGAA CCC[C@@H](NC[C@]1(O)CCSC1)c1ccsc1 187745000 NEOXDTAFYKTDFX-CHWSQXEVSA-N 271.451 3.047 0 50 CGAA CSc1ccc(CN(CC2CCC2)[C@@H](C)CO)cc1 225471448 JHMSKIXAPINCRR-ZDUSSCGKSA-N 279.449 3.391 0 50 CGAA CCNc1cc(C)ccc1NC(=O)c1ccncc1 191374315 ZLRSTKWMGFIXHY-UHFFFAOYSA-N 255.321 3.074 0 50 CGAA CCc1nc(C)c(C(=O)Nc2cc(C(=O)O)cs2)s1 568948020 DIXYVJOIVSFTBC-UHFFFAOYSA-N 296.373 3.026 0 50 CGAA Cc1cc2c(=O)n(-c3ccccc3)c(=S)[nH]c2s1 1301967 GCPMGEWADIGTPR-UHFFFAOYSA-N 274.370 3.418 0 50 CGAA CCc1sc(-n2cccc2)nc1C(=O)N[C@H](C)CC 1565524211 GDCRGLDSXXQNFI-SNVBAGLBSA-N 277.393 3.025 0 50 CGAA CCc1cc(NC(=O)[C@@](C)(O)C2CCC2)ccc1C 487195092 DVVGKRWJCQASHH-INIZCTEOSA-N 261.365 3.047 0 50 CGAA NC(=O)/C=C\c1cc(Cl)ccc1OCc1ccccc1 1772491384 TVUVXDNPMFBREX-TWGQIWQCSA-N 287.746 3.418 0 50 CGAA Cc1cccc(CS(=O)(=O)Nc2ccc(F)c(F)c2)c1 16579842 JOAIIBFAEWGHJW-UHFFFAOYSA-N 297.326 3.215 0 50 CGAA O=C(COc1ccsc1)Oc1cccc2c1CCC2 842939395 VNKZTPKKBLLCQM-UHFFFAOYSA-N 274.341 3.221 0 50 CGAA Cc1cc(CN[C@@H]2CCN(c3cccc(Cl)c3)C2)no1 459425902 MPOYZFCEQLFHPB-CYBMUJFWSA-N 291.782 3.005 0 50 CGAA CC1(C)C(NC(=O)N2CCC[C@H]2c2cccnc2)C1(C)C 362216473 MLAVKMORTLXNJG-ZDUSSCGKSA-N 287.407 3.363 0 50 CGAA CCOc1ccc(C(=O)N[C@H](C)CC)cc1OCC 505335 XZEMUJLBWCDXPR-LLVKDONJSA-N 265.353 3.012 0 50 CGAA Cc1csc(CN2CCC[C@@H]2c2cccnc2)n1 334872896 RTECYYGPZRJBBY-CYBMUJFWSA-N 259.378 3.184 0 50 CGAA O=C(NCCC1CCCC1)NC[C@@H]1C[C@H]1C1CCC1 2325842875 LSMRTAPHNYKRES-GJZGRUSLSA-N 264.413 3.302 0 50 CGAA COc1ccccc1NC(=O)COc1ccc(Cl)cc1 50493 UIQBWICVTDGUNA-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA O=C(NCc1cccnc1)c1ccc(Cl)cc1Cl 59346 GVKFTKONZPPXRC-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA CC(=O)c1ccc(NC(=O)COc2ccccc2C)cc1 188590 XLAJPFNNVRLCFF-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA C[C@@H](c1ccccc1)c1ccccc1OCC(=O)O 391277 XYDZCORSCONYOD-LBPRGKRZSA-N 256.301 3.302 0 50 CGAA COc1ccccc1CNC(=O)COc1c(C)cccc1C 615589 KPKBTCFEUULHEP-UHFFFAOYSA-N 299.370 3.007 0 50 CGAA Cc1c(C(=O)N[C@H](C)[C@@H]2CCCO2)oc2ccccc12 1056007 DXTNETSUOYYIQX-YPMHNXCESA-N 273.332 3.039 0 50 CGAA COC(=O)C[C@@H](NC(=O)c1ccc(C)cc1)c1ccccc1 2473035 UBFSZTFOBCCTLL-MRXNPFEDSA-N 297.354 3.029 0 50 CGAA C[C@]1(C(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl 2773610 RFIFQDLNHPYNFN-GFCCVEGCSA-N 290.165 3.068 0 50 CGAA Cc1ccc(S(=O)(=O)N[C@H](C)CCCC(C)C)cc1 2991757 YOAQEYAMBZIULQ-CQSZACIVSA-N 283.437 3.488 0 50 CGAA CC(=O)c1ccc(O[C@@H](C(=O)O)c2ccccc2)cc1 3884175 BMEHMYIRXJTQGE-OAHLLOKOSA-N 270.284 3.094 0 50 CGAA O=C(c1cccc(C(F)(F)F)c1)N1CCCCC1 4810615 SAHUGTLKYCOGFB-UHFFFAOYSA-N 257.255 3.332 0 50 CGAA O=C(c1ccccc1)[C@H]1CC[C@H](C(=O)c2ccccc2)C1=O 100475177 GKAMWXSVEFELHK-HZPDHXFCSA-N 292.334 3.348 0 50 CGAA O=C(NCc1ccncc1)Nc1nc(C2CCC2)cs1 282917995 DQRPKAFPKDBIQJ-UHFFFAOYSA-N 288.376 3.127 0 50 CGAA CC1(C)[C@H](N[C@@H]2CCc3ccccc32)[C@H]2CCO[C@H]21 251130947 GYUUXNKKYVEWHG-KLHDSHLOSA-N 257.377 3.077 0 50 CGAA NCCc1ccccc1-c1cccc(-c2cc[nH]n2)c1 20599538 ATLKQULAPWQOBY-UHFFFAOYSA-N 263.344 3.245 0 50 CGAA CCC(C)(C)c1ccc(OCCN2CCOCC2)cc1 22309927 NPGGCIVZZSDCLX-UHFFFAOYSA-N 277.408 3.085 0 50 CGAA CC[C@@H](c1cccnc1)n1cc(CCc2ccccc2)nn1 67641955 DKZLBWKADLLDLR-SFHVURJKSA-N 292.386 3.458 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@H](c2nc(C3CC3)no2)C1 221635562 HCNYJRPOPQRJNX-NSHDSACASA-N 293.367 3.062 0 50 CGAA C[C@H](Oc1cccc(-c2cccc3cnccc23)c1)C(N)=O 65405088 LQXPNQLLDUYYPC-LBPRGKRZSA-N 292.338 3.154 0 50 CGAA Cc1[nH]c2cc(-c3ccc(Cl)cc3)nn2c(=O)c1Cl 409413449 DQXUBKARVRRDNA-UHFFFAOYSA-N 294.141 3.305 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCO2)ccc1Cl 284614080 IQQYTAHYKLZTSA-HUUCEWRRSA-N 293.794 3.432 0 50 CGAA CC1(C)CN(c2ccc(C(=O)c3ccccc3)cc2)C1=O 1401028 JIJVCZFJHJXPEL-UHFFFAOYSA-N 279.339 3.290 0 50 CGAA Cc1ccccc1OC1CCN(Cc2cccnc2N)CC1 72458207 PDJMXEDMDZNZGP-UHFFFAOYSA-N 297.402 3.016 0 50 CGAA CCSCCOC(=O)c1ccccc1Br 242106166 WHMXQDKNKAMFPL-UHFFFAOYSA-N 289.194 3.359 0 50 CGAA Nc1cc(Br)c(Cl)c(Br)c1 70461234 STUCDJFRZFSHTB-UHFFFAOYSA-N 285.366 3.447 0 50 CGAA O=C(c1cc(C(F)(F)F)ccc1F)N1CCCCO1 180896065 KBDPMTXYZSKYSG-UHFFFAOYSA-N 277.217 3.012 0 50 CGAA CCCN(CCC)[C@@H](C)c1nc(-c2ccc(C)nn2)no1 91551631 ZGVRIOOBILBHGZ-LBPRGKRZSA-N 289.383 3.018 0 50 CGAA Cc1nc(C)c(C(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)o1 245466344 RCZVEQYMRUBSAC-JIMOISOXSA-N 262.353 3.085 0 50 CGAA C[C@@H](CCN1CCC[C@@H](n2cncn2)C1)c1ccccc1 248758699 DCCKAGABDXKKPM-DOTOQJQBSA-N 284.407 3.109 0 50 CGAA CCC1=NO[C@@H](CN(Cc2ccccn2)Cc2ccco2)C1 244691023 JBFSUFZFWJUEOF-QGZVFWFLSA-N 299.374 3.232 0 50 CGAA Fc1ccc(/C=C/CN2CCS[C@@H]3COCC[C@H]32)cc1 245731520 FFCZFXVVVCFKIB-PKUCDIRRSA-N 293.407 3.045 0 50 CGAA CCCCOc1ccc(C)cc1-c1cnc(O)nc1 534634305 CXTVSKYVASLYNI-UHFFFAOYSA-N 258.321 3.337 0 50 CGAA Cc1cnc(CN(C)CCCOc2ccc(Cl)cc2)[nH]1 628150039 YRYJWJZKNDMHJP-UHFFFAOYSA-N 293.798 3.272 0 50 CGAA Cc1nc(N)sc1-c1ccn(-c2ccccc2F)n1 299777068 NTMBNVMNXYUJFT-UHFFFAOYSA-N 274.324 3.026 0 50 CGAA Nc1ncc(CN2CCC3(CCc4ccccc43)CC2)s1 670473752 RQXNDJXURLCPFG-UHFFFAOYSA-N 299.443 3.205 0 50 CGAA CCc1nc([C@@H]2CCCCN2Cc2ccccc2)n[nH]1 670438249 AEEBDESVUFFCKP-AWEZNQCLSA-N 270.380 3.094 0 50 CGAA N=c1cc(-c2cccc([C@@]34CCCC[C@@H]3C4)c2)nc[nH]1 1875304204 DCJQUUBNIIRRMN-PBHICJAKSA-N 265.360 3.388 0 50 CGAA COc1ccc(CCC(=O)N2CCCC3(CC3)C2)cc1 170598047 WQQVRZAZSUEIFI-UHFFFAOYSA-N 273.376 3.030 0 50 CGAA CN(Cc1nc(C2CCCCC2)no1)[C@@H]1CCSC1 225502981 ABAQZEUGFJRIRV-GFCCVEGCSA-N 281.425 3.055 0 50 CGAA O=C(c1ccc2c(c1)CCCN2)N1CCCC[C@@H]1C(F)F 638706217 RSXPNCZXNWPWJE-CQSZACIVSA-N 294.345 3.305 0 50 CGAA Cc1ccnc(NC(=O)C(C)(C)c2ccccc2Cl)n1 194673327 OROYYWNMXWOEMK-UHFFFAOYSA-N 289.766 3.355 0 50 CGAA C/C(=C\c1ccccc1)CN1C[C@H](C)C(O)[C@@H](C)C1 668555101 TYSCIICLQNVHQY-FQSSWDBKSA-N 259.393 3.039 0 50 CGAA Cc1ccc(-c2noc(-c3cc(O)nc(C4CC4)n3)n2)cc1 585133439 IASBGPXWSCJIOC-UHFFFAOYSA-N 294.314 3.085 0 50 CGAA CC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)CC1 202024899 OWDXAWCQYCRTIR-UHFFFAOYSA-N 291.391 3.293 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1F 1077622 HTWUSTOMSPCPGY-ZJUUUORDSA-N 299.729 3.309 0 50 CGAA CCC(=O)Nc1nnc(SCc2ccccc2)s1 5307427 PLASWWTUVLHDCF-UHFFFAOYSA-N 279.390 3.179 0 50 CGAA CN1C(=O)[C@H](Cc2cccc(F)c2)c2ccccc21 15017466 DJUIELAXENJTRM-CQSZACIVSA-N 255.292 3.128 0 50 CGAA CC(=O)Nc1cc(Br)cc(Br)c1 16124221 NHDWYJQAQKUDHW-UHFFFAOYSA-N 292.958 3.170 0 50 CGAA OC1CCN(c2ccccc2N[C@@H]2C[C@H]3CC[C@H]2C3)CC1 225342416 BKTZLWKNOXWMCX-GRDNDAEWSA-N 286.419 3.248 0 50 CGAA Fc1ccc(C2(CNCc3ncc[nH]3)CC2)c(Cl)c1 154252841 FDTVOCMESXSRBG-UHFFFAOYSA-N 279.746 3.024 0 50 CGAA Cc1cncc([C@H](C)N[C@H]2C[C@@](CN)(c3ccccc3)C2)c1 925887180 UPAFZJROAPDZKJ-ZYSHUDEJSA-N 295.430 3.100 0 50 CGAA O=C(CCCOc1ccccc1)N1CCCCCC1 2739543 HNZCWQPRETXWAD-UHFFFAOYSA-N 261.365 3.248 0 50 CGAA CC(C)(C)SCCNC(=O)c1ccc(F)cc1 4803587 FPJLPIHFLLLNMT-UHFFFAOYSA-N 255.358 3.087 0 50 CGAA CCS[C@H]1CCC[C@H]1NCc1nc(C(C)(C)C)no1 348483057 YHHISGQMSQJYKV-MNOVXSKESA-N 283.441 3.131 0 50 CGAA Cc1n[nH]c(C)c1CCN[C@@H](C)CCc1ccccc1 821175210 MPDGUPBXYBVPBM-ZDUSSCGKSA-N 271.408 3.180 0 50 CGAA O=C([C@H]1CCC2(CC2)C1)N1CCC=C(c2ccncc2)C1 2325791516 HPAVZLRRMLVFEU-HNNXBMFYSA-N 282.387 3.278 0 50 CGAA CCc1ccccc1OCC(=O)Nc1cccc(OC)c1 131270 QBEGIIVVWZTZAI-UHFFFAOYSA-N 285.343 3.275 0 50 CGAA C[C@H](Cc1cccc(C(F)(F)F)c1)NC[C@@H]1CCCO1 214012 QOCWURXZTFVSCH-RISCZKNCSA-N 287.325 3.405 0 50 CGAA COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cccs1)C2 427675 JOTFIWPTFIQSLQ-SECBINFHSA-N 289.356 3.084 0 50 CGAA Cc1ccccc1[C@H]1CC(=O)Nc2cc3c(cc21)OCCO3 609476 PWPGZFDVAMEQPQ-CYBMUJFWSA-N 295.338 3.240 0 50 CGAA OC[C@@H]1CSc2sc(=S)sc2S1 2272701 SEGMENKGJVBUQK-GSVOUGTGSA-N 254.448 3.098 0 50 CGAA COc1cccc(NC(=O)NCc2ccccc2OC)c1 2854511 ZQUFJWCQJQRUOQ-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1 2913210 VMTIXWPLQVGINM-UHFFFAOYSA-N 279.339 3.460 0 50 CGAA Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1 3533491 ILSSZIAGOJRUOG-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1 4637987 WDTPYUPMJGKEMJ-UHFFFAOYSA-N 272.275 3.295 0 50 CGAA Cc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)cc1C 6054468 XDHQBIZRSSEWNK-BRWVUGGUSA-N 291.435 3.306 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2 6699486 ZDLGZEIMPYQVFD-NSHDSACASA-N 296.326 3.398 0 50 CGAA Cc1cccc(C(=O)N2CCc3c(nc(C(C)C)n3C)C2)c1 112664547 ZVWSWPGFYYXVLX-UHFFFAOYSA-N 297.402 3.050 0 50 CGAA CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 226519776 MDPJYVAFNUZNLW-JBDRJPRFSA-N 267.419 3.234 0 50 CGAA Cc1ccsc1CN(CC(C)C)C(=O)c1ccnnc1 55325976 VYEXBYKZGOSBND-UHFFFAOYSA-N 289.404 3.145 0 50 CGAA COc1ccc2c(c1)[C@@H](CCNCc1cccnc1)C=N2 57292039 HBQUIMNQAXGEJN-AWEZNQCLSA-N 281.359 3.070 0 50 CGAA CCOCCOc1ccccc1NC(=O)Cc1ccccc1 10506500 FZGKILRPPZCODC-UHFFFAOYSA-N 299.370 3.283 0 50 CGAA O=C(c1cc(F)cc(F)c1)[C@H]1CCCC[C@H]1C(=O)O 8715626 DKEFSAZRLDEJNW-NWDGAFQWSA-N 268.259 3.039 0 50 CGAA CCC(=O)c1cccc(-n2nc(C)c(CC(C)=O)c2C)c1 65409027 CULRJUSVNLHLIA-UHFFFAOYSA-N 284.359 3.213 0 50 CGAA Cc1oc(-c2ccccc2)nc1CCNC(=O)[C@@H](C)C1CC1 360130889 QJBQZFVKTWQTMG-LBPRGKRZSA-N 298.386 3.355 0 50 CGAA O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2 380304 PYFYONWWATZIHY-UHFFFAOYSA-N 278.402 3.265 0 50 CGAA Cc1ccc(C(=O)N[C@H](C)[C@@H]2C[C@H]2c2ccccc2)c(O)n1 253532588 MDQBRPPMSJSHTP-KCXAZCMYSA-N 296.370 3.018 0 50 CGAA CC(C)n1cc(C(=O)NCCSC2CCCCC2)cn1 77297840 GGSVHKYIEUOYEW-UHFFFAOYSA-N 295.452 3.260 0 50 CGAA C[C@H](c1ccc(-c2nc(C(F)(F)F)nn2C)cc1)N(C)C 426445444 FFBBODNNPKCIIZ-SECBINFHSA-N 298.312 3.124 0 50 CGAA CC[C@@H](NC(=O)c1cccc2cc(C)oc12)[C@H]1C[C@@H](O)C1 223524694 VDNSIXMFGRMLQW-UMVBOHGHSA-N 287.359 3.021 0 50 CGAA COc1ccc(-c2ccc(O)nc2)c2ccc(C)nc12 426567091 ORFGCGDIZCNKJM-UHFFFAOYSA-N 266.300 3.319 0 50 CGAA CC(C)Oc1cccc(-c2ccc(CC(N)=O)cc2)c1 426423192 ZDIXOWUVROBWMM-UHFFFAOYSA-N 269.344 3.169 0 50 CGAA FC(F)c1nnc2ccc(NC3CCCCCC3)nn12 268468535 MCLIRTDCHYTADZ-UHFFFAOYSA-N 281.310 3.197 0 50 CGAA Cc1ccnn1-c1ccccc1NCc1noc(C(C)C)n1 181895609 PECKXAUEODYUJF-UHFFFAOYSA-N 297.362 3.299 0 50 CGAA Cc1ccccc1CC1(NC(=O)CCc2ccncc2)CC1 534588202 CUKZEBBVOAOISN-UHFFFAOYSA-N 294.398 3.214 0 50 CGAA Clc1ccc(CC2(N[C@@H]3CCCOC3)CC2)cc1 534583300 QRDSDIASKPAZQO-CQSZACIVSA-N 265.784 3.184 0 50 CGAA C[C@@H](CCn1cccn1)NCCCc1ccccc1F 280262098 LXSGEDZTEUSIFI-AWEZNQCLSA-N 275.371 3.023 0 50 CGAA Cc1nc2ccc(CC(=O)N[C@H](C)C3=CCCCC3)cc2[nH]1 670461241 XBCKNOHGFCQJAU-GFCCVEGCSA-N 297.402 3.419 0 50 CGAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1CC1 476769 NTZJJSQASVIRII-ZETCQYMHSA-N 274.147 3.039 0 50 CGAA COC(=O)Cc1cc(Cl)nc2ccc(Cl)cc12 675082045 RXGOOLHRMLXBJV-UHFFFAOYSA-N 270.115 3.257 0 50 CGAA CC(C)(C)c1nocc1Cn1ccnc1-c1ccccn1 1875280862 CUTLIUUMGUVHOE-UHFFFAOYSA-N 282.347 3.279 0 50 CGAA C=CC(=O)N(Cc1cc(C2(C)CC2)on1)[C@@H]1CC=CCC1 1875388916 VKRSVCKQIYSLDA-CQSZACIVSA-N 286.375 3.349 0 50 CGAA COCCCc1nc(O)cc(-c2ccc(Cl)cc2)n1 1776004079 MYFNIJCQAJPSNC-UHFFFAOYSA-N 278.739 3.082 0 50 CGAA CC(C)NCCN(C)Cc1ccccc1C(F)(F)F 170075039 OGYCGRULIDNEEF-UHFFFAOYSA-N 274.330 3.135 0 50 CGAA Cc1cc(CNC(=O)N2CCCC3(CCCCC3)C2)on1 171905431 XUDMDWKKUWRPAK-UHFFFAOYSA-N 291.395 3.239 0 50 CGAA COCC1CCC(NC(=O)c2cc(F)ccc2C)CC1 412684296 HFNGLAPFLHPHIR-UHFFFAOYSA-N 279.355 3.069 0 50 CGAA O=C(Nc1ccc(O)cc1)Nc1ccc2oc(=O)ccc2c1 191004604 BCNIYXWPJJBANX-UHFFFAOYSA-N 296.282 3.143 0 50 CGAA Cc1nc(-c2cccnc2N(C)C)c2ccccc2n1 1875248231 FDYFILHJYOMUAH-UHFFFAOYSA-N 264.332 3.066 0 50 CGAA Cc1cccc(CNc2ccc(C(N)=O)c(C)c2)c1 225542277 XFQVGXGWWAJIDK-UHFFFAOYSA-N 254.333 3.014 0 50 CGAA Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)n1 457192 KLZPSOZLBHKGGM-BQYQJAHWSA-N 287.750 3.399 0 50 CGAA CCCC[C@H]1CN(c2nnc(CC)s2)C[C@@H](C2CC2)O1 1616078200 YVXLUAZCJLJVMF-STQMWFEESA-N 295.452 3.275 0 50 CGAA Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O 9189772 HTTXGCKIKMLVMR-UHFFFAOYSA-N 253.710 3.349 0 50 CGAA in-vitro CC=CC=CCOC(=O)c1cnc([C@H]2CCCO2)s1 1857533320 AVCROYGSOLERTE-LLVKDONJSA-N 279.361 3.284 0 50 CGAA CCc1nnc(NC(=O)c2cc3cc(C)ccc3o2)s1 11690577 UWVUNORFCMFLIQ-UHFFFAOYSA-N 287.344 3.407 0 50 CGAA C[C@H]1CN(C(=S)Nc2ccc(Cl)cc2)C[C@@H](C)O1 13153721 NXAKZBFAGBEIJO-AOOOYVTPSA-N 284.812 3.146 0 50 CGAA CCOc1ccccc1C(=O)Nc1nc2ccccc2[nH]1 13207522 OVJIIRUILTXSRI-UHFFFAOYSA-N 281.315 3.214 0 50 CGAA CCOc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1 169765216 UENYYSAHEOMPAT-UHFFFAOYSA-N 296.330 3.056 0 50 CGAA CC[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169815833 UMHAVTTZCALJCJ-UHFFFAOYSA-N 288.466 3.177 0 50 CGAA CC(C)c1cc(-c2nnc(S)n2-c2ccccc2)n[nH]1 1857525998 KRACFWPDINWMBY-UHFFFAOYSA-N 285.376 3.070 0 50 CGAA Brc1ccc(OCc2ccccc2)cn1 35075436 KKCMCYRLJVVNTQ-UHFFFAOYSA-N 264.122 3.423 0 50 CGAA in-vitro Cc1cc(-c2ccc3c(c2)CCCO3)ccc1CC(N)=O 904796889 QWOLRWZLUPCDGN-UHFFFAOYSA-N 281.355 3.015 0 50 CGAA COc1ccccc1OCCOc1ccccc1C 2985029 BPPBDVXQFKZIGV-UHFFFAOYSA-N 258.317 3.461 0 50 CGAA Cc1nn2c(Cc3c(Cl)cccc3Cl)nnc2s1 40267594 INSXEKREKWAFNG-UHFFFAOYSA-N 299.186 3.392 0 50 CGAA Cc1ccc2[nH]c([C@H]3CCCN(C[C@H]4CCOC4)C3)nc2c1 110705852 GDFYCQMYZHBYKK-CABCVRRESA-N 299.418 3.087 0 50 CGAA Cc1ccc(NC(=O)Cn2c(C)nc3ccccc32)cc1 313899 DZCMJRAFSPVXEL-UHFFFAOYSA-N 279.343 3.292 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccnc1 579793 DNZNJEBZWGNVOV-SNVBAGLBSA-N 276.723 3.141 0 50 CGAA O=C(O)CCC(=O)N(c1ccccc1)c1ccccc1 619521 RNLOQAOTFNQIHN-UHFFFAOYSA-N 269.300 3.216 0 50 CGAA COc1ccc(-c2nc3cc(C)ccn3c2C=O)cc1 1527456 PQHOATIQUUPPPV-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CN(CCOC(=O)c1cccc(Cl)c1)C(C)(C)C 2180601 AELMSXRLGWRNID-UHFFFAOYSA-N 269.772 3.227 0 50 CGAA O=C(NCCCc1ccccc1)c1ccc(F)cc1 2740810 SXACABHQNNLRCM-UHFFFAOYSA-N 257.308 3.188 0 50 CGAA COc1ccc(OCc2nc(-c3cccs3)no2)cc1 4384766 BVQKCECAGQBLSF-UHFFFAOYSA-N 288.328 3.386 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1ccco1 4511889 GHMNIQSNQLECJY-HNNXBMFYSA-N 273.332 3.062 0 50 CGAA CCOc1ccc(CC(=O)Nc2nc(C)cs2)cc1 9949346 ZVMINWLLWIXSIX-UHFFFAOYSA-N 276.361 3.031 0 50 CGAA CCCc1cc(O)n(-c2nc3ccccc3s2)n1 100558432 UFKSQDPVIFTYEC-UHFFFAOYSA-N 259.334 3.140 0 50 CGAA CCCCCCOc1nsnc1C1=CCN(C)CC1 29056149 GAFUHSRIKPIBGM-UHFFFAOYSA-N 281.425 3.216 0 50 CGAA in-vitro Cc1ccc(CN(C)C(=O)N[C@H]2CCCc3occc32)nc1 252500164 SOCXJHSQOPINDD-HNNXBMFYSA-N 299.374 3.202 0 50 CGAA Cc1ccc(CC[C@H](C)NC(=O)C[C@H]2C=CCC2)o1 358944684 XZKDNPYGQYWMDW-JSGCOSHPSA-N 261.365 3.382 0 50 CGAA Cc1cc(-c2nccn2-c2ccc(CO)cc2)cc(C)c1O 67871723 LPQNETBHBJFNFS-UHFFFAOYSA-N 294.354 3.354 0 50 CGAA c1ccc2c(c1)CC[C@H](N[C@@H]1[C@H]3CCO[C@@H]3C13CCC3)C2 252513274 XZOVXEARMQFIAA-MLHJIOFPSA-N 283.415 3.091 0 50 CGAA CC(=O)NCc1ccc(-c2cccc(C(F)(F)F)c2)nc1 65470062 GUYVLAZGQVKAHB-UHFFFAOYSA-N 294.276 3.404 0 50 CGAA CN(Cc1cccc2[nH]ccc12)C[C@@H]1CCc2nccn2C1 328624543 CMNLUKVBZUADSK-AWEZNQCLSA-N 294.402 3.059 0 50 CGAA C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H]1CCc1ccccc1 356131776 NYTOIGHHDWFZKZ-BHYGNILZSA-N 287.403 3.035 0 50 CGAA CCCc1nc(C)cc(N(C)Cc2ccnc(C)c2)n1 65436231 DSRBEAUUOCCUCF-UHFFFAOYSA-N 270.380 3.077 0 50 CGAA Oc1cc(Br)cc(Br)c1F 218372503 GESBQJWIHVUSED-UHFFFAOYSA-N 269.895 3.056 0 50 CGAA CC(C)(C)C(=O)N1CCCN(c2ccc(F)c(F)c2)CC1 334442093 LKJUIKKTTZAXIL-UHFFFAOYSA-N 296.361 3.050 0 50 CGAA COc1cccc(C(=O)N2CCC[C@@H]2c2c(C)n[nH]c2C)c1 157021875 NNIPBMWGFCBFKS-OAHLLOKOSA-N 299.374 3.012 0 50 CGAA Cc1ccccc1SC1CCN(Cc2cnc[nH]2)CC1 72439067 UOFKXZMDJMDSDO-UHFFFAOYSA-N 287.432 3.475 0 50 CGAA COc1ccc(CNc2ccc3ccn(C)c(=O)c3c2)cc1 341335817 QUJAMAZLNHKRKB-UHFFFAOYSA-N 294.354 3.159 0 50 CGAA Cc1cc(Cn2ccnc2[C@H](C)c2ccccc2)on1 71589706 SZOKOOWHTCYUKZ-CYBMUJFWSA-N 267.332 3.380 0 50 CGAA c1ccc(SC2CCC3(CC2)OCCO3)cc1 43198732 RURKSPMMSPMBOZ-UHFFFAOYSA-N 250.363 3.464 0 50 CGAA CC(C)(C)C[C@@H](NC(=O)C1CCC1)c1cccnc1 220332989 NJHNPTPAYTUIIY-CQSZACIVSA-N 260.381 3.475 0 50 CGAA Cc1cnc(C(=O)N[C@H]2CC[C@H](c3cccc(F)c3)C2)o1 291876318 WYUUTPIAALEFPX-JSGCOSHPSA-N 288.322 3.188 0 50 CGAA Cc1ccc(C(=O)N2CC(Oc3ccccc3C)C2)s1 85479404 VILCEHGUQUYWAP-UHFFFAOYSA-N 287.384 3.268 0 50 CGAA CC[C@H]1CCN(C(=O)c2cc(C)nc3cc(OC)ccc23)C1 426409251 GVQFVHKHTGGYTM-ZDUSSCGKSA-N 298.386 3.424 0 50 CGAA Cc1nc(CC[C@H]2CCCO2)n(C2Cc3ccccc3C2)n1 96136491 FVHJGHMKNOMVJI-QGZVFWFLSA-N 297.402 3.038 0 50 CGAA C[C@H](N[C@H](C)Cc1ccccc1)[C@H](O)c1ccc(O)cc1 95918187 WMXAWRKOHYXEQB-GLJUWKHASA-N 285.387 3.035 0 50 CGAA O=c1c2ccc(Cl)cc2ncn1CC1CC(F)(F)C1 295648250 CWDZYPSBLNSOEI-UHFFFAOYSA-N 284.693 3.095 0 50 CGAA Cc1cnc(-c2noc([C@]3(C)CC=CCC3)n2)s1 333061155 DULHHQHQFZPWHV-CYBMUJFWSA-N 261.350 3.499 0 50 CGAA Cc1nn(C)cc1CN1CCCC[C@@H]1CCc1ccccn1 252493397 NBIWATMHAMNBDH-GOSISDBHSA-N 298.434 3.111 0 50 CGAA COC(=O)[C@]12[C@H]3c4ccccc4[C@@H]1[C@@H]2c1ccccc13 257358193 SCXNASRRNKGVJA-OMPZMXGASA-N 262.308 3.186 0 50 CGAA CCC[C@@H](C(=O)c1ccc2c(c1)CCO2)N1CCCC1 299817100 CIGWUZUBQBQZAO-HNNXBMFYSA-N 273.376 3.069 0 50 CGAA in-vitro C/C=C/c1cnc(-c2cccnc2)nc1C1CCNCC1 299767660 MSJJWWVSENRVTA-DUXPYHPUSA-N 280.375 3.039 0 50 CGAA COc1c(F)cccc1-c1nc(C)nn1C(C)(C)C 824519551 ZETSTVCBGNZCKU-UHFFFAOYSA-N 263.316 3.156 0 50 CGAA c1cc([C@@H]2CCCCO2)oc1CN1CCc2nocc2C1 670434588 ZGGKDARINYUVJA-HNNXBMFYSA-N 288.347 3.068 0 50 CGAA Cc1cc(-c2cccc(C[C@H](C)N)c2)c(F)cc1CN 1875279331 RTNQFILERVSRNO-LBPRGKRZSA-N 272.367 3.150 0 50 CGAA CCc1noc(C)c1CN[C@H](C)c1cnn(C(C)C)c1 273429870 XCARKAFZSLMODY-LLVKDONJSA-N 276.384 3.174 0 50 CGAA O=C1CCN(C(=O)c2ccoc2C2CC2)c2ccc(O)cc21 585127535 CNHGMJBOQXZSHS-UHFFFAOYSA-N 297.310 3.096 0 50 CGAA COC(=O)[C@]12CCC[C@H]1CN(C[C@H](C)c1ccccc1)C2 170593899 ARRYKCXAWJBUCF-ZVZYQTTQSA-N 287.403 3.065 0 50 CGAA CN(C(=O)[C@@H]1C[C@@]12CCCc1ccccc12)c1cccnc1 170645108 DHBMCPSDSHQJHG-PKOBYXMFSA-N 292.382 3.339 0 50 CGAA CC(C)Oc1ncccc1NC(=O)N1CCCC1(C)C 171078243 BKMRUULWBGFTOT-UHFFFAOYSA-N 277.368 3.275 0 50 CGAA Cc1cnc(N[C@@H](C)c2ccc(Cl)cn2)nc1C 644876659 CTKHTGNMRDBYEE-JTQLQIEISA-N 262.744 3.315 0 50 CGAA O=C(c1ccncc1C(F)(F)F)N1CCC2(CCC2)C1 193108139 PHAHNSZRHYUAHN-UHFFFAOYSA-N 284.281 3.117 0 50 CGAA CCOC(=O)c1nc2ccccn2c1Cc1ccccc1C 582469078 UMHJYHUEWXWXAL-UHFFFAOYSA-N 294.354 3.410 0 50 CGAA c1nscc1CNc1nnc(C2CCCCC2)o1 1615587061 AULFBZOMKUCBDC-UHFFFAOYSA-N 264.354 3.186 0 50 CGAA Cc1cc(-c2ccccc2OCCN(C)C)c(F)cc1O 1772704474 NGHCYRAHYKGKAR-UHFFFAOYSA-N 289.350 3.447 0 50 CGAA Cc1cccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)c1 251192587 OEUFTARCSHCSAU-PMPSAXMXSA-N 273.376 3.213 0 50 CGAA O=C1C[C@H](c2ccccc2)N[C@@H](c2ccccc2)C1 19300584 OYKOHBSCVHNWPT-IAGOWNOFSA-N 251.329 3.422 0 50 CGAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccncc1Cl 1857670453 OBICUWBWURDTAN-TUAOUCFPSA-N 278.783 3.291 0 50 CGAA C[C@@H]1C[C@H]1c1ccc(CN2CCC[C@@H](CCC(=O)O)C2)o1 226455192 JUZSCBXZTMTSQW-VNHYZAJKSA-N 291.391 3.480 0 50 CGAA CC(=O)c1ccc(OCC(=O)Nc2ccccc2C)cc1 3345157 VJPRCFLNXLDXPZ-UHFFFAOYSA-N 283.327 3.215 0 50 CGAA in-vitro Cn1ncc2c1CCC[C@@H]2NC(=O)[C@H]1CCCC(C)(C)C1 336507738 QIMHXAOJTFELEH-JSGCOSHPSA-N 289.423 3.130 0 50 CGAA Cc1cc(C)c(C[C@]2(O)C[C@H](C)N(C)C[C@H]2C)cc1C 248122116 YGAUHRIAVQQHDT-SOLBZPMBSA-N 275.436 3.246 0 50 CGAA CO[C@H]1CCC[C@H]1NCCCCCC(=O)OC(C)(C)C 903103465 IMVDQTFXGJAOSP-KGLIPLIRSA-N 285.428 3.046 0 50 CGAA Cn1ccnc1[C@@H](O)c1ccc(OCc2ccccc2)cc1 509640 DUQGHXKEIJQUTQ-KRWDZBQOSA-N 294.354 3.081 0 50 CGAA COC(=O)c1nc(NCCc2ccccc2F)sc1C 164616218 DPIDRATUQXRKEH-UHFFFAOYSA-N 294.351 3.032 0 50 CGAA O=c1[nH]c2cc(NCc3cnc(C4CC4)s3)ccc2o1 170606938 YZNGWKDEPCPJSE-UHFFFAOYSA-N 287.344 3.067 0 50 CGAA c1nnc(CCCSc2ccc3c(c2)CCC3)o1 2325772463 YYFYZULHJUVUBQ-UHFFFAOYSA-N 260.362 3.283 0 50 CGAA Cc1ccc(-c2nnc(C34CCC(CO)(CC3)C4)o2)cc1 2325807054 WXVBLOBGEDDTNV-UHFFFAOYSA-N 284.359 3.239 0 50 CGAA O=C(NC1CC2(CCCC2)C1)c1cc(-c2ccco2)[nH]n1 2325869954 CZLWTKXOAMRPFY-UHFFFAOYSA-N 285.347 3.122 0 50 CGAA Cc1ccc(CCNC(=O)Nc2ccc(F)cc2)cc1 137549 IKEIXHPVTWUDKH-UHFFFAOYSA-N 272.323 3.498 0 50 CGAA CCOC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1 161556 LLGKTDNPBIFJKJ-UHFFFAOYSA-N 273.210 3.243 0 50 CGAA CC(=O)c1c(C)nc(-c2cccc(Br)c2)n1O 210938 FHFWRXXEVTWVIC-UHFFFAOYSA-N 295.136 3.061 0 50 CGAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 363683 HPMIXQQKUZXEBV-CYBMUJFWSA-N 285.343 3.491 0 50 CGAA COc1ccc(OC)c(NC(=O)Nc2ccc(C)cn2)c1 611872 MANJRKBOIGFGAG-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1ccc(F)c(F)c1 437773 BISCCBWIFDDMJN-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 2011035 LONVCRQQJVJILC-UHFFFAOYSA-N 293.330 3.367 0 50 CGAA COC(=O)CC(=O)c1ccc(-c2ccccc2)cc1 2574198 TYIZFWZJRSSQBB-UHFFFAOYSA-N 254.285 3.099 0 50 CGAA O=C(O)c1cc2ccc(OCc3ccccc3)cc2[nH]1 2582706 LRPMQYYRQWFNIA-UHFFFAOYSA-N 267.284 3.445 0 50 CGAA CC[C@@H](CO)NCc1ccc(-c2ccccc2)cc1 4657539 ZISMFCUMEUFDFU-KRWDZBQOSA-N 255.361 3.214 0 50 CGAA Cc1cccc(Cn2c([C@@H](C)NC=O)nc3ccccc32)c1 4810091 XCIKARICZMWDJH-CQSZACIVSA-N 293.370 3.200 0 50 CGAA CCC(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2O)cc1 6702402 DUVOFXGHPMJJBP-UHFFFAOYSA-N 298.342 3.301 0 50 CGAA CCOc1ccc(C(=O)Nc2cccnc2)c(OCC)c1 6714761 IWZAZJLHPXXVLA-UHFFFAOYSA-N 286.331 3.131 0 50 CGAA CC[C@H](Oc1ccc(C)cc1)C(=O)NC1CCCC1 8481199 HVKAZFNEPNZSBJ-HNNXBMFYSA-N 261.365 3.211 0 50 CGAA Cc1ccc(C)c(Cn2c(CCO)nc3ccccc32)c1 8786082 SHCNCDXMVGRHGV-UHFFFAOYSA-N 280.371 3.236 0 50 CGAA C[C@@H]1CN(c2ccccc2)CCN1Cc1cccs1 65421570 QLPFDPQDJQECNS-CQSZACIVSA-N 272.417 3.459 0 50 CGAA Cc1cc(C)cc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)c1 20399077 WQEXLRTWHIJXSV-CQSZACIVSA-N 296.370 3.060 0 50 CGAA Cc1ccc(C[C@@H]2CCCN(C(=O)[C@@H]3C[C@H]3C)C2)cc1 230186882 LUSOBCVJFQZBSF-HYVNUMGLSA-N 271.404 3.432 0 50 CGAA C1=CC[C@@H](Cn2ncc3[nH]c(C4CCOCC4)nc32)CC1 23398923 WQNLJXMSKQZRTG-GFCCVEGCSA-N 286.379 3.010 0 50 CGAA CCCCS[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O 2769064 JKTXPZMDTZWASK-CYBMUJFWSA-N 277.389 3.160 0 50 CGAA Cc1cccc2[nH]c(C3CCN(C[C@@H]4CCOC4)CC3)nc12 72163732 MDPNEHNQATYGGJ-AWEZNQCLSA-N 299.418 3.087 0 50 CGAA CC(C)[C@H]1N(C(=O)c2cncs2)CC12CCCC2 334766775 OPKMEDARROIACC-GFCCVEGCSA-N 264.394 3.184 0 50 CGAA Cc1ccc2c(c1)c(-c1cccc3c1CCNC3)nn2C 71764245 VZEZRXBPAHJNQW-UHFFFAOYSA-N 277.371 3.194 0 50 CGAA CC(C)c1nccc(CN2CCC[C@H]2c2ccccn2)n1 71758993 JQMJBEAEKHRHRY-INIZCTEOSA-N 282.391 3.332 0 50 CGAA CC1(C)C[C@H](CNC(=O)CCc2ccsc2)CCO1 457155078 KWMSVIFBOZDJJT-CYBMUJFWSA-N 281.421 3.002 0 50 CGAA O=C(O)/C=C\C(=O)Nc1ccc(Nc2ccccc2)cc1 31777360 QBYWTLIASGXCDV-KHPPLWFESA-N 282.299 3.010 0 50 CGAA CSCCCNC(=O)[C@]1(c2ccc(F)cc2)CC1(C)C 215839178 WSMADXDSZMBUHD-MRXNPFEDSA-N 295.423 3.363 0 50 CGAA O[C@@H]1c2ccccc2[C@@H]2CN(Cc3ccccc3)CC[C@@H]12 226750477 BLZVNGKZYVMGGU-CEXWTWQISA-N 279.383 3.339 0 50 CGAA COc1ccc(CCNc2ccccc2C(=O)N(C)C)cc1 267218746 NFQCNMHRHQYQOQ-UHFFFAOYSA-N 298.386 3.052 0 50 CGAA Cc1ccc2c(c1)cc(CN1CC[C@](C)(O)[C@H](C)C1)n2C 91877063 QSSNMOVDRUPRNH-KDOFPFPSSA-N 286.419 3.080 0 50 CGAA Cc1nc(N(C)Cc2c(C)noc2C)c2sccc2n1 91468569 YYWCNTQXRHERCJ-UHFFFAOYSA-N 288.376 3.241 0 50 CGAA CSCCCNC(=O)Nc1cc(C)nn1[C@H](C)C1CC1 95506181 HTJMTMJCUQKLAT-LLVKDONJSA-N 296.440 3.037 0 50 CGAA CN(CCn1cccn1)Cc1cc(C2CCCCC2)no1 244893986 YXNPBCZCPBGCRK-UHFFFAOYSA-N 288.395 3.051 0 50 CGAA CCC(CC)c1nc(-c2ccc3c(c2)OCO3)no1 546296659 VWUGYWJEOSVHEQ-UHFFFAOYSA-N 260.293 3.369 0 50 CGAA CC(C)(N[C@@H]1CCN2CCC[C@H]2C1)c1ccc(F)cc1 685939749 DBFQUFURENGEJA-CVEARBPZSA-N 276.399 3.277 0 50 CGAA Cc1cc([C@H](C)NC(=O)Nc2ccccc2F)no1 1775986208 VUMBPNAPIRPSCO-VIFPVBQESA-N 263.272 3.005 0 50 CGAA O=C(Nc1noc2c1CCCC2)C1(Oc2ccccc2)CC1 1339068026 SYQVLWOYAHOFRR-UHFFFAOYSA-N 298.342 3.104 0 50 CGAA c1cc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)ccn1 275693637 XCNBTERYMMITLM-MRXNPFEDSA-N 282.391 3.021 0 50 CGAA Cc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O)c(C)c1 170090775 XVFCGHKVTAQXSC-KRWDZBQOSA-N 283.371 3.089 0 50 CGAA C[C@@H]1Cc2ccccc2N1CCNc1ccnc(C2CC2)n1 170624813 UMJIIVOMVYZUFL-CYBMUJFWSA-N 294.402 3.217 0 50 CGAA FC(F)(F)c1ccc(Br)c2cn[nH]c12 88190119 BSQMEFBBQJLTHM-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA in-vitro Oc1ccc(OC(F)(F)F)cc1-c1ccncc1F 1244458584 AFGACLZOLDYGNG-UHFFFAOYSA-N 273.185 3.492 0 50 CGAA Fc1ccc(NCC[C@@H]2CCCO2)c(OC(F)F)c1 189658573 HJTWKSCICXGQFX-JTQLQIEISA-N 275.270 3.408 0 50 CGAA O=C(CCN1CCC(=C(F)F)CC1)Nc1cccc(F)c1 585115964 BTNVCUPQJAOCDF-UHFFFAOYSA-N 298.308 3.401 0 50 CGAA CSC[C@H](C)C(=O)N1CC2(CCC2)[C@H]1c1cccnc1 585130869 FCDJMPKLODGDFX-GXTWGEPZSA-N 290.432 3.134 0 50 CGAA O=C(O)[C@@H]1CCN(C(=O)CC2CCCC2)[C@@H]2CCCC[C@H]12 659196470 VPNRPMXRWVNGHU-RBSFLKMASA-N 293.407 3.059 0 50 CGAA Cc1ncccc1CN1CCC[C@@H](C(=O)CC(C)C)C1 1704350186 MGSDQNZUYDIIMS-MRXNPFEDSA-N 274.408 3.217 0 50 CGAA COC(=O)c1c(F)cc(Cl)cc1Br 260318779 ZHDQAVDNSOHLEO-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA Cc1nc(N2CCCC2)c2oc3ccccc3c2n1 5179364 NFSCLQLBPFQQPT-UHFFFAOYSA-N 253.305 3.285 0 50 CGAA CCOc1ccc([C@H](C)NC(=O)c2ccc(C)o2)cc1 13329556 DYFWMPRLIQCESY-LBPRGKRZSA-N 273.332 3.478 0 50 CGAA COc1ccc(NC(=O)Cc2ccc(OC)c(C)c2)cc1 13972010 WICQOBWVSSEDRT-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA CCCOc1cccc(C(=O)Nc2ccncc2)c1 16605024 WKGCUCTYMDWUMB-UHFFFAOYSA-N 256.305 3.123 0 50 CGAA COc1ccc(C2=NN(c3ccccc3)C(=O)CC2)cc1 16887365 KDOBBJAGKDWOEZ-UHFFFAOYSA-N 280.327 3.226 0 50 CGAA Cc1cccc(C2(C(=O)N[C@@H](C)c3ccncc3F)CC2)c1 338200039 XYCRGGHGWZLRIJ-ZDUSSCGKSA-N 298.361 3.438 0 50 CGAA CCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1 272362 WNYMGTCHKNYFKW-UHFFFAOYSA-N 289.356 3.106 0 50 CGAA COc1ccc(-c2cccc(CC(=O)O)c2)cc1F 313519379 CYBKFDGDENKGRH-UHFFFAOYSA-N 260.264 3.128 0 50 CGAA Cc1ccc2c(N3C[C@@H](CO)C[C@H]3C)ccnc2c1Cl 2325780669 GNZMJEXTQIEBLT-NEPJUHHUSA-N 290.794 3.404 0 50 CGAA COc1ccc(NC(=O)C[C@@H]2CCC[C@H]3C[C@H]23)cc1 2325841375 RIYWRTZWLMHJEF-HUBLWGQQSA-N 259.349 3.460 0 50 CGAA CCc1nnc2c3c4c(sc3nc(CC)n12)CCCC4 81229 HEHHTDBUDVPEHM-UHFFFAOYSA-N 286.404 3.343 0 50 CGAA Cc1ccccc1Oc1nc2ccccc2n2cnnc12 181761 IZAFLPIWXWDMGN-UHFFFAOYSA-N 276.299 3.378 0 50 CGAA Cc1ccc(C(=O)c2coc3ccccc3c2=O)cc1 193363 JFRDUKFMWNLTPJ-UHFFFAOYSA-N 264.280 3.332 0 50 CGAA CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 264398 WTZQNZLRRHBXOK-UHFFFAOYSA-N 250.729 3.340 0 50 CGAA NC(=O)c1ccccc1NC(=O)CCC1CCCCC1 310980 BJXHGPKNDWREIF-UHFFFAOYSA-N 274.364 3.085 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccc(Cl)c1 372243 IASQCMHOTKBIGQ-NEPJUHHUSA-N 281.739 3.170 0 50 CGAA CC[C@@H](C)NC(=O)c1c(-c2ccccc2)noc1C 860138 AMQPQODSWFFVJU-SNVBAGLBSA-N 258.321 3.178 0 50 CGAA CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 3865064 HLLZBPDMTSWBDX-UHFFFAOYSA-N 269.300 3.200 0 50 CGAA CO[C@@H]1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1 170488936 XHGXXFBJNGADFB-QGZVFWFLSA-N 297.354 3.340 0 50 CGAA CCC(=O)NCc1ccccc1-c1ccc2c(c1)OCCO2 67909442 JGRIXEHVXCXUQU-UHFFFAOYSA-N 297.354 3.151 0 50 CGAA CCN(C)C[C@H](C)Cn1cnc(-c2ccccc2)c1C 65431151 RTDFOVBRQJDSEA-AWEZNQCLSA-N 271.408 3.446 0 50 CGAA CCn1c(NCc2cccnc2)nc2cc(F)ccc21 128917955 BYGPHPVXIOTVCU-UHFFFAOYSA-N 270.311 3.202 0 50 CGAA Cc1cccc(NC(=O)CN2CCC[C@H]2c2ccc[nH]2)c1 125332946 SMURNTICUIXRCL-INIZCTEOSA-N 283.375 3.099 0 50 CGAA COc1ccccc1OC1CN(Cc2ccccc2F)C1 72144475 VLJPEWVGZDKFSU-UHFFFAOYSA-N 287.334 3.098 0 50 CGAA CC(C)(C)[C@H](Cn1ccnc1)NC1Cc2ccccc2C1 37156799 IQMJACVRPBEKJS-KRWDZBQOSA-N 283.419 3.055 0 50 CGAA Cc1cc(C(=O)N(Cc2cccc(O)c2)C2CC2)cc(C)n1 215103136 QEZLLNQHGDGKDZ-UHFFFAOYSA-N 296.370 3.209 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C)C2 44138067 UCHSAEZQABWFFN-INIZCTEOSA-N 283.371 3.281 0 50 CGAA COc1ccc(Cn2cc(-c3nc(C)ncc3C)cn2)cc1 426379638 FQMYZOXBPMGMND-UHFFFAOYSA-N 294.358 3.014 0 50 CGAA Cc1ccccc1-c1cccc(CN2CC[C@H](CN)C2)c1 97657327 UHUAGSZYCLPUJP-QGZVFWFLSA-N 280.415 3.443 0 50 CGAA C[C@@H](Cc1cnccn1)N(C)C/C=C/c1ccc(F)cc1 97244096 TYGFHYBCNGRVBN-XGACYXMMSA-N 285.366 3.192 0 50 CGAA Clc1cnc(N[C@H]2C[C@H]3CC[C@H]2O3)c(Cl)c1 250776887 PVMFOQVFCSHKOJ-FKTZTGRPSA-N 259.136 3.120 0 50 CGAA OCC[C@@H]1CCCCN1Cc1cccc(Cl)c1 210785 NVOMAEBBPJWPLL-AWEZNQCLSA-N 253.773 3.077 0 50 CGAA c1ccc2nc(N3C[C@H]4CCC[C@@H](C4)C3)cnc2c1 553603836 JJGKVFXQEMXPLG-STQMWFEESA-N 253.349 3.256 0 50 CGAA C[C@H](C(=O)N1CCC[C@H](C)[C@H]1C)c1cccc(O)c1 685943567 WHKONQAQDYYTSM-RWMBFGLXSA-N 261.365 3.143 0 50 CGAA CC1(C)[C@H](C(=O)N[C@H]2C[C@]23CC3(F)F)[C@H]1c1ccccc1 1875404635 PIOYIPBICZLGCM-ZWUHOBOKSA-N 291.341 3.340 0 50 CGAA COc1cc(NC(=O)c2ccc3ncccc3c2)ccc1O 798097495 IMBGHBIKPYIRGZ-UHFFFAOYSA-N 294.310 3.201 0 50 CGAA Cc1ccc(CN(C)c2ncnc3cccc(C)c23)o1 170652360 VFUMNBOZKCRMSR-UHFFFAOYSA-N 267.332 3.476 0 50 CGAA CC1=CC[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@H]2C1 1074578379 GFAGKDWICQXBSK-UONOGXRCSA-N 291.341 3.322 0 50 CGAA N=C(N)c1ccc(-c2ccncc2)cc1C(F)(F)F 408525970 RHDJETZMUQUJAZ-UHFFFAOYSA-N 265.238 3.051 0 50 CGAA CC(C)CCNc1cccc(N2CCCNC2=O)c1 190717158 XGUYLXWZHCFQIJ-UHFFFAOYSA-N 261.369 3.064 0 50 CGAA COc1cc(NC(=O)c2ccncc2F)ccc1Cl 194878586 JHTZKRUXWPDICA-UHFFFAOYSA-N 280.686 3.135 0 50 CGAA CCc1nn(C)c(NC(=O)c2cc(C)oc2C)c1CC 1529180617 FPTSFXSGQWMIMW-UHFFFAOYSA-N 275.352 3.007 0 50 CGAA C/C=C(\C)c1nnc(NC(=O)Cc2ccccc2)s1 618089 FFQUFDZWCLMJTJ-XCVCLJGOSA-N 273.361 3.143 0 50 CGAA COc1ccc(CCNC(=O)/C=C/c2ccc(C)cc2)cc1 449901 CMYAEVIKLUZFCG-FMIVXFBMSA-N 295.382 3.376 0 50 CGAA Cc1nc2c(C)c(-c3ccccc3)nn2c(O)c1Cl 5730095 TYLKTQGZXIBHIZ-UHFFFAOYSA-N 273.723 3.372 0 50 CGAA COC(=O)c1cc2ccc(Br)cc2s1 12336770 SFDVDNLBYGHFNF-UHFFFAOYSA-N 271.135 3.450 0 50 CGAA in-vitro CCc1ccc(O[C@H](C)C(=O)N2CCC[C@@H](C)C2)cc1 13331836 QACFCEWQJYSZOI-ZIAGYGMSSA-N 275.392 3.275 0 50 CGAA O=C(NCc1ccc(F)cc1)Nc1ccc(F)cc1 16623905 YTDIJFLJMHTYSQ-UHFFFAOYSA-N 262.259 3.287 0 50 CGAA COC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1 777849 MZPJCRTZEVZGHI-UHFFFAOYSA-N 280.327 3.180 0 50 CGAA in-vitro CNCc1cccc(OC)c1OCc1ccccc1F 4850683 MLZYAGDALNIAQK-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA in-vitro Cc1nc(CN2CCC[C@@H]2[C@@H]2CCCC[C@@]2(C)O)oc1C 346704643 YXAGOCDKUCDHFJ-ZMSDIMECSA-N 292.423 3.197 0 50 CGAA Cc1ncoc1C(=O)NCc1ccc2ccccc2c1 353955398 KORCPTVOJZGZGI-UHFFFAOYSA-N 266.300 3.066 0 50 CGAA Cc1ccc([C@@H](C)N(C)CCn2c(C)csc2=O)s1 1875390135 ORNGGWXNSGFQIG-GFCCVEGCSA-N 296.461 3.281 0 50 CGAA CN1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704314640 VEGAFPOQEDULPM-SFHVURJKSA-N 279.387 3.053 0 50 CGAA O=C(CCCOc1ccccc1)NC1CCCCC1 1779415 UWXYMHPTWJGMOW-UHFFFAOYSA-N 261.365 3.295 0 50 CGAA CC(=O)c1sc(COCc2ccccc2)nc1C 113306478 SCVRGFYEIFTDKX-UHFFFAOYSA-N 261.346 3.371 0 50 CGAA Cc1nc(CN2CCCN(C3CCCC3)CC2)sc1C 176379620 KZAJCXOUOMVFOW-UHFFFAOYSA-N 293.480 3.210 0 50 CGAA CC[C@H](NC)C(=O)N[C@@H](CC(C)(C)C)c1ccccc1 662386752 GVXZLPHYLMJWHN-GJZGRUSLSA-N 276.424 3.278 0 50 CGAA Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C 4126959 FVAUPYQDNPBLFP-UHFFFAOYSA-N 271.364 3.497 0 50 CGAA Cc1ccc([C@H](C)NC2=NC[C@@H]3[C@@H](C)CCCN23)s1 2325864541 RYIPUCYSWNUQHJ-WCFLWFBJSA-N 277.437 3.177 0 50 CGAA Cc1coc(CN(CCc2ccccc2)[C@H]2CCOC2)c1 2325870400 WGLRUTGIWIOGTE-KRWDZBQOSA-N 285.387 3.422 0 50 CGAA CCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C 51238 CCGOSYGIFCBEKP-UHFFFAOYSA-N 278.739 3.070 0 50 CGAA COc1ccc2c(C)cc(N3C[C@@H](C)O[C@H](C)C3)nc2c1 87258 BECUVSDKKNPBGP-CHWSQXEVSA-N 286.375 3.165 0 50 CGAA COc1ccc(NC(=O)c2ccccc2C)cc1OC 299676 BSAQXYJNPXZHMZ-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA S=C(NCc1ccncc1)Nc1cccc(Cl)c1 372220 RSAQNNSTBCFCBU-UHFFFAOYSA-N 277.780 3.222 0 50 CGAA O=S(=O)(NC1CCCCCCC1)c1cccs1 2602238 BTMHLCDEESEUKQ-UHFFFAOYSA-N 273.423 3.139 0 50 CGAA COC(=O)c1c(-c2ccc(Cl)cc2)cn(C)c1C 4235023 GLGODOSMZDZEEV-UHFFFAOYSA-N 263.724 3.441 0 50 CGAA CC(C)Oc1cccc(NC(=O)COc2ccccc2)c1 4838477 CDMXHLCNSYNCCO-UHFFFAOYSA-N 285.343 3.491 0 50 CGAA CCOC(=O)c1csc(N2CCc3ccccc32)n1 4865889 DAQWUBVMHIXKTA-UHFFFAOYSA-N 274.345 3.014 0 50 CGAA COc1cccc([C@H](C)NC(=O)c2ccccc2OC)c1 6741550 RYEKFUREOOPQEO-LBPRGKRZSA-N 285.343 3.195 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cc(F)ccc1F 227220120 JIALWVGCANPZHL-LKTVYLICSA-N 295.329 3.183 0 50 CGAA C[C@H]1CN(CCCCOc2ccc(F)cc2)C[C@H](C)O1 20168128 GQHHYJDZVGBDKK-KBPBESRZSA-N 281.371 3.094 0 50 CGAA CC[C@H](Oc1ccccc1F)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101983842 HBLZCXJUSGESIC-JURCDPSOSA-N 291.366 3.288 0 50 CGAA COc1ccccc1Nc1nc(C)c2c(n1)C[C@@H](C)CC2=O 10156861 KBHARDNWCSEEST-SNVBAGLBSA-N 297.358 3.302 0 50 CGAA Cc1cccc(CNC(=O)CSc2ccccc2)c1 10447449 MJDNACORJQQUKY-UHFFFAOYSA-N 271.385 3.404 0 50 CGAA COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2 101468677 HIAPSGXVDOYTJH-UHFFFAOYSA-N 280.327 3.183 0 50 CGAA c1ccc2c(c1)ccn2CCCN[C@@H]1CCSC1 20188685 ZGNMRJLYFLOALF-CQSZACIVSA-N 260.406 3.127 0 50 CGAA Cc1ccc(-c2cncnc2)c(-n2nc(C)cc2C)c1 67540262 XNMSSDRBZFZKMP-UHFFFAOYSA-N 264.332 3.255 0 50 CGAA Fc1ccc2[nH]c(-c3nc(Cc4ccncc4)no3)cc2c1 355803961 JQERHXVNLRMOQF-UHFFFAOYSA-N 294.289 3.343 0 50 CGAA Cc1cc(Cl)nc(Cl)c1C(=O)N1CCCCC1 269626 SDBICGCJGKELDU-UHFFFAOYSA-N 273.163 3.323 0 50 CGAA Cc1[nH]c2c(CN3CCSCC3)cccc2c1C 216131643 OKKJUPUBPGKXOG-UHFFFAOYSA-N 260.406 3.334 0 50 CGAA c1cc(C23CC4CC(CC(C4)C2)C3)n2nccc2n1 6829986 WCQZWZPNUCDRFE-UHFFFAOYSA-N 253.349 3.197 0 50 CGAA C[C@H](CN1CC(c2nc3ccccc3[nH]2)C1)C(F)(F)F 215917129 UPAJXXDVVZDCOL-SECBINFHSA-N 283.297 3.161 0 50 CGAA Cc1cc([C@@H]2CCCCN2C(=O)CCc2cccnc2)no1 219893671 ZARJJNPZNBCWIJ-INIZCTEOSA-N 299.374 3.064 0 50 CGAA Clc1cccc2ccc(CN3CCSCC3)nc12 215435305 CFYSAWQPDYXUDS-UHFFFAOYSA-N 278.808 3.437 0 50 CGAA Cc1ccc(C(=O)NCCCc2cccnc2)cc1Cl 223385839 IYPOEOIOECLCFZ-UHFFFAOYSA-N 288.778 3.406 0 50 CGAA CCc1nc(-c2ccccc2OCC(C)C)n(C)n1 426642858 FHLQIWZZUBRADZ-UHFFFAOYSA-N 259.353 3.079 0 50 CGAA CC(C)c1cc(NCCCC[C@@H]2CCCO2)ncn1 95386458 WEHXGCNCOVDOAA-CYBMUJFWSA-N 263.385 3.361 0 50 CGAA Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cn1 268100734 WZDZOAZUQWZFPQ-HNNXBMFYSA-N 284.334 3.159 0 50 CGAA COc1cccc(Cc2cnc([C@H]3CCCCN3)o2)c1 96032187 WCGSUMAQJPCBNY-OAHLLOKOSA-N 272.348 3.089 0 50 CGAA CCCn1nc(-c2ccc(C)o2)nc1[C@@H](CC)OC 96133139 FWXIARRONOTHCG-LLVKDONJSA-N 263.341 3.354 0 50 CGAA CN(C(=O)CC1=CCCCC1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 245289882 FVSJHRKTGMNCID-FVQBIDKESA-N 277.408 3.149 0 50 CGAA CC(C)(C)C[C@@H](NC(=O)c1ccc[nH]1)c1cccnc1 534641471 BKKUEKYQZURGTM-CQSZACIVSA-N 271.364 3.317 0 50 CGAA Cc1ccc2ncccc2c1-c1ccc(CC(=O)O)cn1 534652621 JXGCLGVXAZTYSI-UHFFFAOYSA-N 278.311 3.232 0 50 CGAA C[C@H](NC(=O)CCc1ccc(O)cc1)C1=CCCCC1 827989656 MDOWNPOLBWVDFL-ZDUSSCGKSA-N 273.376 3.330 0 50 CGAA Nc1ncc(CN2CCC[C@@H](c3ccccc3)C2)s1 827590666 SHDYTORRGKFYCH-CYBMUJFWSA-N 273.405 3.105 0 50 CGAA O=c1cc(-c2ccccc2C(F)(F)F)[nH]cc1F 1875357434 HKVWYMKPJGYXPJ-UHFFFAOYSA-N 257.186 3.200 0 50 CGAA c1cncc(Cc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)c1 1875383793 AXCSOQGAULBARA-NQIIRXRSSA-N 294.398 3.145 0 50 CGAA C=CC(=O)N(Cc1c(C)cccc1C)[C@@H]1CCCC[C@@H]1O 1875389018 YPHCHPJPMXAVJN-SJORKVTESA-N 287.403 3.122 0 50 CGAA Cc1oc(C(C)(C)C)cc1CN[C@@H]1CCc2c[nH]nc2C1 1333737587 NHHUNYIDYGLLQT-CQSZACIVSA-N 287.407 3.256 0 50 CGAA FC(F)COCCc1nc([C@@H]2CCCCC2(F)F)no1 1776006887 YSDFSWAFVUTLMD-QMMMGPOBSA-N 296.264 3.187 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1CN[C@H](C)CCc1ccco1 275447774 GFWVBEIVWHTCLO-IIAWOOMASA-N 265.397 3.251 0 50 CGAA O=C(C[C@H]1C=CCC1)N(c1ccccc1)[C@H]1CCOC1 170612116 YBWWHFFJTNWJDS-HOCLYGCPSA-N 271.360 3.165 0 50 CGAA Clc1cccc(NC[C@H]2COC3(CCCCC3)O2)n1 170616272 LYNPOACCXOZMNI-NSHDSACASA-N 282.771 3.223 0 50 CGAA c1ccc2c(c1)CCC[C@H]2OCCCNc1cnccn1 170654435 HANIITAFXUTYFW-MRXNPFEDSA-N 283.375 3.373 0 50 CGAA CSCC[C@H](NC/C=C/c1ccc(Cl)cc1)C(=O)O 170612784 IVQVKCQOJAXYTG-IBUXWKBASA-N 299.823 3.149 0 50 CGAA CCc1cnc(S[C@H](C)c2ccc(F)nc2)[nH]1 585133149 XGRINEUFAMEVDC-MRVPVSSYSA-N 251.330 3.360 0 50 CGAA C1=C[C@@H]2[C@@H](C1)C[C@H]2NC1CCN(Cc2ccccc2)CC1 216290048 OZCZQLILAHNLPT-QXAKKESOSA-N 282.431 3.205 0 50 CGAA Fc1cnccc1-c1csc([C@@H]2CCCO2)n1 408522960 FMFRLZBXTJUUPF-NSHDSACASA-N 250.298 3.196 0 50 CGAA Clc1cnn(CCN2CCCC[C@H]2c2ccccn2)c1 1506397222 JNGRXRIKFNRSCT-HNNXBMFYSA-N 290.798 3.159 0 50 CGAA CCOc1ccc(/C=C2/SC(=S)N=C2O)cc1 3011849 POAHNNUHMFNSCH-JXMROGBWSA-N 265.359 3.414 0 50 CGAA Cc1nc2cc(-c3nc(C(=O)O)cs3)ccc2s1 1875248245 FWGPVHHTVSXNPT-UHFFFAOYSA-N 276.342 3.426 0 50 CGAA Cc1cc(CN[C@@H](c2ccccc2)C2(O)CCC2)ccn1 1615550853 MLIRCWWQWSRFJY-KRWDZBQOSA-N 282.387 3.136 0 50 CGAA CCc1cc(CN(C)Cc2ccc(Cl)o2)on1 215852602 RPGLLFGDZHOJDU-UHFFFAOYSA-N 254.717 3.115 0 50 CGAA Brc1cccc(CN2CCCCC2)c1 14193522 HQVJFZUPPAXRCS-UHFFFAOYSA-N 254.171 3.435 0 50 CGAA in-vitro C[C@H](NC(=O)c1ccc2ccccc2c1)[C@H]1CCCO1 12383334 GCHPRUNLIFAFJV-BLLLJJGKSA-N 269.344 3.137 0 50 CGAA CC1(C)CCCC[C@H]1NC(=O)c1cc(-c2ccncc2)on1 157241481 XEGFMXBXXUNCOQ-OAHLLOKOSA-N 299.374 3.435 0 50 CGAA CCOC(=O)/C=C/c1cccc(Br)c1 33843500 MSSAFCYKWMNVMZ-VOTSOKGWSA-N 255.111 3.025 0 50 CGAA in-vitro Cc1cccc(-c2cccc(C(=O)N3CCC[C@H](O)C3)c2)c1 906045716 YYSRQMIOYWTSHX-SFHVURJKSA-N 295.382 3.259 0 50 CGAA Cc1ccccc1NCc1nc2ccccc2n1C 615464 RDYNZGXJQGAHHV-UHFFFAOYSA-N 251.333 3.494 0 50 CGAA CCc1cccc2c(C=O)cn(CC(=O)N3CCCCC3)c12 470230 RLFFYEOXSNMQSR-UHFFFAOYSA-N 298.386 3.029 0 50 CGAA Cc1c(C=O)c2ccccc2n1CC(=O)NC1CCCCC1 2506923 PKIFNLISLHGLJC-UHFFFAOYSA-N 298.386 3.211 0 50 CGAA CCOc1ccccc1NC(=O)COc1ccccc1F 3203373 RATVRGPCSPFSID-UHFFFAOYSA-N 289.306 3.242 0 50 CGAA Cc1cccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)c1C 3024362 GBGCOQWBBHPHFQ-CQSZACIVSA-N 296.370 3.119 0 50 CGAA CCCC[C@H](CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100872571 WLLGXSLBOPFWQV-YYFQZIEXSA-N 275.392 3.010 0 50 CGAA in-vitro CCCCc1cn(C2CCN(C[C@@H](C)CC)CC2)nn1 55358236 LBAYBSGXCRIFMR-AWEZNQCLSA-N 278.444 3.304 0 50 CGAA CCCc1c(C)[nH]c2c(-c3ccccc3)c(C)nn2c1=O 9332071 RTNRIWWXDIAQLV-UHFFFAOYSA-N 281.359 3.259 0 50 CGAA CCC1CCC(CNC(=O)c2cnn3ccccc23)CC1 346736596 LWRPNJDEBYWQBY-UHFFFAOYSA-N 285.391 3.281 0 50 CGAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100549941 HUIWNERYLYBKBX-VXGBXAGGSA-N 297.276 3.385 0 50 CGAA CCn1cc(CN[C@H](c2ccccc2)c2ccco2)cn1 112095757 CCEUZCXTKMBRSI-QGZVFWFLSA-N 281.359 3.375 0 50 CGAA CC[C@@H](C)N(Cc1ccsc1)C(=O)c1cnn(CC)c1 55414123 XPFQQHLFSSEFLW-GFCCVEGCSA-N 291.420 3.405 0 50 CGAA Cc1ccccc1C[C@@H]1CCCN1C(=O)N=c1cc[nH]cc1 348848752 NUORMPGMNKBECF-KRWDZBQOSA-N 295.386 3.051 0 50 CGAA CSCCCN(Cc1ccccc1)C[C@@H]1CCCO1 173561014 CSLOYOCPICOEOH-INIZCTEOSA-N 279.449 3.421 0 50 CGAA CCn1ccc2ccc(NC(=O)C3CCC(O)CC3)cc21 252484994 GMAFDYIQQILLNN-UHFFFAOYSA-N 286.375 3.151 0 50 CGAA Cc1cc(CS(=O)(=O)CC[C@@H]2C[C@@H](C)C[C@@H](C)C2)on1 252517606 MOHWBUCHNNRNIO-IMRBUKKESA-N 299.436 3.360 0 50 CGAA COc1ncccc1-c1nc(C(F)(F)F)nc(C)c1C 67856190 HZAKDHXFKOIZLB-UHFFFAOYSA-N 283.253 3.183 0 50 CGAA C[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccnc(N)n1 2508410 WZJSFYKLXLMNSM-MRVPVSSYSA-N 283.253 3.218 0 50 CGAA N=c1oc2ccccc2cc1C(=O)Nc1ccccc1F 4141167 IYBTUMSLYBGTMG-UHFFFAOYSA-N 282.274 3.304 0 50 CGAA CC(C)C1CCN(C(=O)CCCc2ccccn2)CC1 174482942 NHBRAIBCIYHUKK-UHFFFAOYSA-N 274.408 3.299 0 50 CGAA O[C@]12CCCC[C@@H]1Cc1c(ccc3ncccc13)O2 71771979 GWNKHGJLYKTDKI-BZNIZROVSA-N 255.317 3.049 0 50 CGAA Cc1cc(=Nc2cc(C)n([C@@H](C)C3CC3)n2)[nH]c(C2CC2)n1 329661319 OXLTWGICKVQEOY-LBPRGKRZSA-N 297.406 3.304 0 50 CGAA Cc1ccc(-c2ncc(C)c(N)n2)c(-n2nc(C)cc2C)c1 32550982 MXXOCZSBXZWVJP-UHFFFAOYSA-N 293.374 3.145 0 50 CGAA Cc1noc(C)c1-c1noc([C@@]2(C)CC=CCC2)n1 333270830 WAVQAGNCPMDWKF-AWEZNQCLSA-N 259.309 3.339 0 50 CGAA Cc1cccc(-c2cccc(CNC(=O)C(C)(C)N)c2)c1 237729233 YYLSRPXYQVFCEZ-UHFFFAOYSA-N 282.387 3.016 0 50 CGAA CC(C)[C@H]1N(C(=O)C23CCC(CC2)C3)CC12CCOCC2 334825726 BIMVFNBGOUTUHD-ISXOHVOVSA-N 291.435 3.230 0 50 CGAA C[C@@H](C1CCN(C[C@@H]2CC23CCC3)CC1)N1CCCC1 32587289 AYQMOFYUFAWQFU-RDJZCZTQSA-N 276.468 3.373 0 50 CGAA CCC(=O)NCc1ccccc1-c1ccnc2c1ccn2C 72157246 YDTXLPNFNZLNKP-UHFFFAOYSA-N 293.370 3.267 0 50 CGAA NC(=O)COc1cccc(-c2ccc(OCC3CC3)cc2)c1 96141219 HZABQMPXTNDUDE-UHFFFAOYSA-N 297.354 3.007 0 50 CGAA CC(C)Oc1ncccc1NC(=O)c1cccn1C1CC1 180553845 NECYLMMFHRHYGZ-UHFFFAOYSA-N 285.347 3.258 0 50 CGAA CCc1noc(-c2ccc(Cn3nc(C)cc3C)cc2)n1 95361620 GJLGEYBZASWNPC-UHFFFAOYSA-N 282.347 3.161 0 50 CGAA C[C@]1(c2ccccc2)CCCN(c2cc(CO)ccn2)C1 95372474 GMPMPROUBQXBOZ-SFHVURJKSA-N 282.387 3.132 0 50 CGAA c1[nH]nc(C2CCCCC2)c1-c1nc([C@@H]2CCOC2)no1 96133530 SDRYNZTYKNEQKL-LLVKDONJSA-N 288.351 3.011 0 50 CGAA Cc1cc(C)c2c(NC3CCCCC3)ncnc2n1 95383203 MPJZRNBNASGZLK-UHFFFAOYSA-N 256.353 3.386 0 50 CGAA OCc1cccc(-c2ccc(CN3CCCCC3)cn2)c1 97759204 ABXXWEXICFQOPA-UHFFFAOYSA-N 282.387 3.227 0 50 CGAA O=C(Nc1ccc(Cl)c(F)c1)N1CCC2(CCO2)CC1 299787541 NAIPNKPQMBASMT-UHFFFAOYSA-N 298.745 3.266 0 50 CGAA c1ccc2sc(NCCc3noc(C4CC4)n3)nc2c1 820385461 GKPYGSCACIMZNR-UHFFFAOYSA-N 286.360 3.211 0 50 CGAA CCc1csc(CNC(=O)[C@@H]2CCc3ccccc32)n1 670438491 HSDGWJZSIZKWKY-CQSZACIVSA-N 286.400 3.052 0 50 CGAA Cc1cc(N2CCC[C@H](c3ccncc3)CC2)nc(C)n1 952991757 DXJJKISPTGBMNV-HNNXBMFYSA-N 282.391 3.263 0 50 CGAA COc1ccc2nccc(N3CCC[C@@H]4C[C@@H]43)c2c1 1875328331 LTACRYJEQPFZGA-BZNIZROVSA-N 254.333 3.232 0 50 CGAA C[C@H](NC[C@H]1COC2(CCCCCC2)O1)c1ccsn1 1875394034 RQZGVLKFSCWNOR-STQMWFEESA-N 296.436 3.260 0 50 CGAA c1cc(NC[C@H]2CCCO2)nc(-n2cnc3ccccc32)c1 891396750 DUADIODTFNQPAA-CYBMUJFWSA-N 294.358 3.011 0 50 CGAA CC(C)[C@@H]1CCCN(C(=O)c2nnc(-c3ccccc3)o2)C1 631399772 LGOWAFFACRKPLW-CQSZACIVSA-N 299.374 3.245 0 50 CGAA CSc1ncc2cc(Br)ccc2n1 96372377 ULIDQRDTNWMJOS-UHFFFAOYSA-N 255.140 3.114 0 50 CGAA in-vitro CC[C@H]1CCN(C(=O)CNc2c(C)cccc2C)[C@@H]1C 170599595 QMRHBPSPCLEEHU-CABCVRRESA-N 274.408 3.362 0 50 CGAA CN(C(=O)[C@H]1C[C@]12CCCc1ccccc12)c1cccnc1 170645113 DHBMCPSDSHQJHG-MJGOQNOKSA-N 292.382 3.339 0 50 CGAA COc1ccc([C@H](NCCC[C@H](C)O)C(C)C)cc1 279202694 XMJGCFHMGDDDCE-XJKSGUPXSA-N 265.397 3.143 0 50 CGAA O[C@H]1CCN(Cc2ccsc2)[C@H](c2ccccc2)C1 636440462 FQRWPENVTWUZJJ-HOTGVXAUSA-N 273.401 3.446 0 50 CGAA CC(C)c1nnc2n1C[C@H](NC[C@@H](C)c1ccccc1)CC2 194338598 NKAQSTVHNFSUAO-GDBMZVCRSA-N 298.434 3.110 0 50 CGAA COCCC1(C(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CCC1 195539608 BGLBNXZNGOXVCM-PJPHBNEVSA-N 291.435 3.230 0 50 CGAA C[C@@H]1CSC[C@@H]1NCc1nsc2ccccc12 660540080 ZTNFRFLVHLRSTR-SKDRFNHKSA-N 264.419 3.137 0 50 CGAA Cc1nc(N[C@H]2CCCN(C(=O)C(C)C)C2)ccc1Cl 1529151990 IILONSSNCKXQHQ-LBPRGKRZSA-N 295.814 3.102 0 50 CGAA COCc1csc(NC(=O)c2ncsc2C(C)C)n1 354440885 UIYJFQRYTYGBPJ-UHFFFAOYSA-N 297.405 3.122 0 50 CGAA Cc1ccc(-c2cc(OC(F)(F)F)ccc2O)c(N)n1 1772808320 MQZWUEFXNFMQFN-UHFFFAOYSA-N 284.237 3.243 0 50 CGAA O=C(COc1cc(Cl)ccc1Cl)N1CCCCC1 16604027 CZACBRPRRCJWTJ-UHFFFAOYSA-N 288.174 3.385 0 50 CGAA CC1(C)C[C@@H]1C(=O)NCCc1cccc(Cl)c1 151677168 GEKUAULNRZTDAP-GFCCVEGCSA-N 251.757 3.045 0 50 CGAA CCOc1cccc(-c2ccc3c(c2)CN(C)C3=O)c1 1241116176 RWBUORLFFAGGFS-UHFFFAOYSA-N 267.328 3.338 0 50 CGAA Fc1ccc(Cl)cc1CN1CCO[C@H](C2CC2)C1 346524955 MAGNPOSSALDYII-AWEZNQCLSA-N 269.747 3.090 0 50 CGAA Cc1cc(C)c(CNCc2ccoc2C(=O)O)c(C)c1 902109611 RQNYGQUMSBTFTK-UHFFFAOYSA-N 273.332 3.193 0 50 CGAA O=C1N[C@H](c2ccccc2Cl)Oc2ccccc21 99239 WCWMJTIWVYWUHJ-AWEZNQCLSA-N 259.692 3.161 0 50 CGAA Cn1cnnc1SCc1ccc(F)c2ccccc12 268524 QRTNCZDEOQQHBI-UHFFFAOYSA-N 273.336 3.400 0 50 CGAA COc1cc2c(cc1OC)CN(Cc1ccc(C)o1)CC2 277587 DUDCONSCZAQBCP-UHFFFAOYSA-N 287.359 3.164 0 50 CGAA CC1(C)C[C@H]([C@@H](CC(=O)O)c2ccccc2)CCO1 360032 BJEUBLWZXDCPQM-KGLIPLIRSA-N 262.349 3.450 0 50 CGAA biogenic CC[C@H](C)c1ccc(NC(=O)c2cnccn2)cc1 438389 HXQAFQVXZFNODZ-NSHDSACASA-N 255.321 3.242 0 50 CGAA COc1cc(NC(=O)C(Cl)(Cl)Cl)cc(OC)c1 458466 HRFNOZNCOGIRCD-UHFFFAOYSA-N 298.553 3.013 0 50 CGAA Cc1ccc(C)c(OCC(=O)NCc2ccc(F)cc2)c1 858671 ZUVQBOHIKDIRRO-UHFFFAOYSA-N 287.334 3.138 0 50 CGAA C[C@@]1(CCc2ccccc2)NC(=S)N(c2ccccc2)N1 1300414 VXNOGTKFWDNXCN-QGZVFWFLSA-N 297.427 3.235 0 50 CGAA Cc1c(Cl)cccc1NC(=O)NCc1ccccn1 6698975 JRMDOJJDKKJISO-UHFFFAOYSA-N 275.739 3.365 0 50 CGAA CCOC(=O)c1ccc2c(N)c(-c3cccnc3)sc2n1 6702164 KBSGUTQLUPGQGP-UHFFFAOYSA-N 299.355 3.117 0 50 CGAA Fc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2 6703984 VMKMWWLFZUCJSQ-UHFFFAOYSA-N 293.725 3.498 0 50 CGAA CCSc1nnc(-c2ccc(NC(C)=O)cc2)n1CC 7605421 ZBENGPVGDFQBED-UHFFFAOYSA-N 290.392 3.035 0 50 CGAA CC1CCN(C(=O)c2cccc(OC(C)C)c2)CC1 7669009 OLPBNVXPJHUJQU-UHFFFAOYSA-N 261.365 3.346 0 50 CGAA Cc1ccc2c(C)nc(Nc3nccc(C)n3)nc2c1 9109736 BGVPIQXWEKUXPK-UHFFFAOYSA-N 265.320 3.089 0 50 CGAA CC(=O)c1ccc(Br)c(Br)c1 20156190 GYWFVNMZKBLMAR-UHFFFAOYSA-N 277.943 3.414 0 50 CGAA COCc1cccc(NC(=O)Cc2ccc(OC)cc2)c1 29143965 GTWQIMJJBDKWDX-UHFFFAOYSA-N 285.343 3.023 0 50 CGAA CCCC[C@@H](CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100872570 WLLGXSLBOPFWQV-FQKPHLNHSA-N 275.392 3.010 0 50 CGAA in-vitro CC1=C(C)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2C1 100706113 QDJNJVPSBTVBJG-GJZGRUSLSA-N 269.344 3.231 0 50 CGAA CC(C)NCc1ccc(-c2ccc([C@H](C)O)cc2)o1 10436294 HZNGDVJFACRRDI-LBPRGKRZSA-N 259.349 3.498 0 50 CGAA C[C@@H](c1cccc(-c2cc(O)cc(C(=O)O)c2)c1)N(C)C 67847315 FNCXYDMNCVIGMY-NSHDSACASA-N 285.343 3.380 0 50 CGAA CC(=O)c1cccc(CN(C)[C@@H](C)c2cccnc2)c1 65388138 FTJDHCLGLPTATG-ZDUSSCGKSA-N 268.360 3.477 0 50 CGAA Cc1ccc(CN2CCO[C@@H](Cc3ccc(F)cc3)C2)o1 20388803 VJCDTACCQDYFMJ-KRWDZBQOSA-N 289.350 3.171 0 50 CGAA Cc1cccc2c1[C@@H](NCc1csc(N(C)C)n1)CC2 863983446 IFFRAXAOLZUVGB-AWEZNQCLSA-N 287.432 3.295 0 50 CGAA CCOc1ncccc1-c1ccc([C@@H](C)NC(C)=O)cc1 67696624 KTMXKVLPQJDDCS-GFCCVEGCSA-N 284.359 3.344 0 50 CGAA CC(C)c1nccn1[C@@H](C)c1ccc(-n2cncn2)cc1 67909975 RQQIHXVZTOUJQQ-ZDUSSCGKSA-N 281.363 3.197 0 50 CGAA CC(C)(C)[C@@H]1CCc2onc(C(=O)N3CCCC3)c2C1 2803332 KEXWCCSTCGWJDI-LLVKDONJSA-N 276.380 3.062 0 50 CGAA Clc1ccc(CN2CCC[C@@H](c3ccncn3)C2)o1 215975947 YZWSJCZHGPXBDY-LLVKDONJSA-N 277.755 3.103 0 50 CGAA C[C@@H]1N(Cc2c[nH]nc2C(C)(C)C)CCC12CCOCC2 336010409 RUCUTBNYDMMTKH-ZDUSSCGKSA-N 291.439 3.098 0 50 CGAA Oc1cccc(-c2nccn2CCCOc2cccnc2)c1 71752638 KPYTYILMAHYALW-UHFFFAOYSA-N 295.342 3.120 0 50 CGAA O=C(Nc1nnc(-c2ccsc2)s1)[C@H]1C[C@H]1C1CC1 176855652 ISBPIAVHRKFFGY-UWVGGRQHSA-N 291.401 3.251 0 50 CGAA Cc1ccc2oc(CN3[C@H]4CC[C@@H]3[C@@H]3CNC[C@@H]34)c(C)c2c1 426379655 HHLVSEUWQVATQD-WNKDZCFJSA-N 296.414 3.232 0 50 CGAA O=c1c2ccccc2sn1CCOc1ccc(F)cc1 95370323 RGUBNJXQMOSCMF-UHFFFAOYSA-N 289.331 3.281 0 50 CGAA c1ccc(OC[C@@H]2CCCN2c2ncnc3[nH]ccc23)cc1 294871285 BDXGPRWBZHOGCQ-ZDUSSCGKSA-N 294.358 3.006 0 50 CGAA Cc1cc(C)c2ccc(-c3nc([C@H]4CCOC4)no3)cc2n1 96151979 LHJBVPMRCKHNAY-ZDUSSCGKSA-N 295.342 3.406 0 50 CGAA CO[C@@H]1CCC[C@@H](OC(=O)[C@@H](C)c2ccccc2F)C1 246295771 VSONTQPCLIHTTQ-YNEHKIRRSA-N 280.339 3.430 0 50 CGAA Fc1ccc(F)c(C2(N[C@@H]3CCCSC3)CC2)c1 534662738 PPWKQLFPAAWRAL-LLVKDONJSA-N 269.360 3.439 0 50 CGAA COc1cccc(C)c1NC(=O)N(C)C[C@@H]1CCCCO1 299763820 DSSSMAVGPMSVGN-ZDUSSCGKSA-N 292.379 3.036 0 50 CGAA CC[C@@H](C(=O)NCc1cccc2ccccc12)N(C)CC 822555807 PBOCFELIUNYMOJ-KRWDZBQOSA-N 284.403 3.186 0 50 CGAA CC(C)(C)OC(=O)Cc1ccc(Br)cc1 68813429 ZMSZCAZHKBNPDV-UHFFFAOYSA-N 271.154 3.333 0 50 CGAA in-vitro C[C@H](N[C@H](C)c1ccc(-n2cccn2)c(F)c1)c1cnc[nH]1 1875285126 CZBDJSFOKGARBD-NEPJUHHUSA-N 299.353 3.146 0 50 CGAA Cn1cc(/C=C/c2cccnn2)c(-c2cccs2)n1 1875341038 DCJHORGTNJPULT-VOTSOKGWSA-N 268.345 3.109 0 50 CGAA C=CC(=O)N(Cc1cccc(C)c1C)[C@@H]1C[C@H]2CC[C@@H]1O2 1875382539 FUDLGOZZZQSSHR-ZACQAIPSSA-N 285.387 3.138 0 50 CGAA CCCNC(=O)N(C/C=C/c1ccccc1)C1CC1 952962130 BLTCYTAEFRQUAY-RMKNXTFCSA-N 258.365 3.284 0 50 CGAA Cc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O)cc1C 170090702 MUJMNDYPBLXXLK-KRWDZBQOSA-N 283.371 3.089 0 50 CGAA COc1ccccc1/C=C1/C(=O)Nc2ccccc21 81057 NEQZEVOPIKSAJP-JLHYYAGUSA-N 251.285 3.188 0 50 CGAA COCC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 1776111336 PRQQVRBEJNSRJK-UHFFFAOYSA-N 282.299 3.080 0 50 CGAA C[C@]1(c2ccccc2)C[C@@H](O)C[C@@H](c2ccccc2)N1 5729956 UIYVXTMJZHAIIU-OKZBNKHCSA-N 267.372 3.387 0 50 CGAA CCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12 11692885 HBQPFNOOLGNUKV-UHFFFAOYSA-N 291.354 3.437 0 50 CGAA CCN(Cc1ccc(C(F)(F)F)cc1)Cc1cnn(C)c1 155017151 WPHPOLUPGUDYKK-UHFFFAOYSA-N 297.324 3.461 0 50 CGAA Cc1ccc2cc(-c3nccn3[C@@H]3CCOC3)c(O)nc2c1 1857685594 ZCRWIPWVRQIIHC-CYBMUJFWSA-N 295.342 3.074 0 50 CGAA COc1ccc(-c2cc3ccccc3nc2OC)cc1CO 1875246539 QVEMMZJOEFGZAW-UHFFFAOYSA-N 295.338 3.411 0 50 CGAA C[C@H](c1nc(-c2cc[nH]c3nccc2-3)no1)C1CC1 351156813 PODKXNOASQDPSQ-QMMMGPOBSA-N 254.293 3.078 0 50 CGAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 37678 VSNKBMAJQXMTMJ-JQWIXIFHSA-N 299.823 3.116 0 50 CGAA CCS[C@H](C)c1noc(CN2[C@@H](C)CC[C@@H]2C)n1 151839918 GQTVLYFEVSNEJJ-GARJFASQSA-N 269.414 3.257 0 50 CGAA CC(C)c1nnc2sc(-c3ccc(F)c(F)c3F)nn12 44892472 HWEMUQMLRBPZPD-UHFFFAOYSA-N 298.293 3.394 0 50 CGAA COc1ccc(C(=O)N(C)CCc2ccccc2O)cc1C 2325769952 ZBQBWVAQNWNHGQ-UHFFFAOYSA-N 299.370 3.024 0 50 CGAA O=C1CCC[C@H](C(=O)N2CCC[C@H](c3ccccc3)C2)C1 2325791609 ZIVGVBRIROCHFH-HOTGVXAUSA-N 285.387 3.152 0 50 CGAA O=C1NC(=O)/C(=C/c2ccc(C3CCC3)cc2)S1 874927428 CJQDXXGCDLEJFN-WQLSENKSSA-N 259.330 3.278 0 50 CGAA CC[C@@](C)(NC(=O)Cc1c(C)n[nH]c1C)c1ccccc1 225540065 QYQXYRVBDCIXNR-QGZVFWFLSA-N 285.391 3.011 0 50 CGAA CSc1nn(CCc2ccncc2)c(=S)s1 74454 ALUKKNWNZXWXRT-UHFFFAOYSA-N 269.420 3.034 0 50 CGAA CCOC(=O)c1c(-c2cccs2)csc1N 117483 AKFDBWIUWIWHRK-UHFFFAOYSA-N 253.348 3.236 0 50 CGAA in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CC1 178934 BALRAIAVPRDVSJ-UHFFFAOYSA-N 276.723 3.196 0 50 CGAA O=C(O)c1ccc(COc2ccccc2Cl)o1 214632 DLWYYIUBVKLTQZ-UHFFFAOYSA-N 252.653 3.210 0 50 CGAA CCOC(=O)c1c(-c2ccsc2)csc1N 324033 TWYUHKOUAMWNON-UHFFFAOYSA-N 253.348 3.236 0 50 CGAA O=C(NC(=O)c1ccccc1)Nc1cccc(Cl)c1 2544932 AVXCFLXNSZLHQL-UHFFFAOYSA-N 274.707 3.302 0 50 CGAA COc1ccc(NC(=O)C[C@H](C)n2nc(C)cc2C)cc1 7616300 RVCMEFLXYOHMRP-ZDUSSCGKSA-N 287.363 3.098 0 50 CGAA Cc1ccnc(C[C@@H](C)N(C)Cc2cccc3c2OCO3)c1 55281160 QVEWDHAPFWIJAC-CQSZACIVSA-N 298.386 3.182 0 50 CGAA Cc1ccc(-c2n[nH]cc2C(=O)c2ccc(F)cc2)c(O)c1 106346248 CAYGDROSXXDUID-UHFFFAOYSA-N 296.301 3.461 0 50 CGAA CCOC(=O)C[C@@H]1CCC[C@H](c2ccc(N)cc2)C1 116902713 JTBAOBKMICUHPW-OCCSQVGLSA-N 261.365 3.496 0 50 CGAA C[C@@H](c1ccccc1)c1nccn1Cc1ccccn1 67540089 WELOVAAXCLJQQU-AWEZNQCLSA-N 263.344 3.478 0 50 CGAA CCc1nccn1-c1ccc(-c2csc(N)n2)cc1 65382043 NXQPORCTEBQWRZ-UHFFFAOYSA-N 270.361 3.140 0 50 CGAA COc1ccccc1CCCNC(=O)Nc1ccccc1 65362660 OTFVJAQPTCRDPT-UHFFFAOYSA-N 284.359 3.450 0 50 CGAA Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1C(=O)N(C)C(C)C 328603897 HIWLFQNOLSZKHK-YJBOKZPZSA-N 287.403 3.210 0 50 CGAA O=C(Nc1cnc2n1CCCC2)c1ccc2ncsc2c1 67674037 OFGGFUFRYXFXGS-UHFFFAOYSA-N 298.371 3.081 0 50 CGAA CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 504 UEQUQVLFIPOEMF-SFHVURJKSA-N 264.372 3.084 0 50 CGAA biogenic,world COC(=O)c1csc(Br)c1Br 337185 VMUWJHBYVBQAQG-UHFFFAOYSA-N 299.971 3.060 0 50 CGAA FC(F)(F)c1c[nH]c2ncc(Br)cc12 32914963 UVCPMKCLEJTRCP-UHFFFAOYSA-N 265.032 3.344 0 50 CGAA CCCOC(=S)NC12CC3CC(CC(C3)C1)C2 4948822 VEZZGGIWQDYIQH-UHFFFAOYSA-N 253.411 3.256 0 50 CGAA biogenic CC(C)(C)c1ccccc1NC(=S)NC[C@@H]1CCCO1 6333583 KKTKISDLWPLQBJ-LBPRGKRZSA-N 292.448 3.450 0 50 CGAA CCOc1ccc(C(=O)N2CCC[C@@H]2C2CC2)cc1OC 363383878 BWGJTBQGKTUOMG-CQSZACIVSA-N 289.375 3.109 0 50 CGAA COC(=O)c1ccc(-c2ccc(OC)cc2)cc1F 38340285 SVZPBIYGRXOTHT-UHFFFAOYSA-N 260.264 3.288 0 50 CGAA Cc1cc(-c2cnc(C(=O)O)cn2)cc(C(C)(C)C)c1 216187433 PKLLCHWOZVIODL-UHFFFAOYSA-N 270.332 3.448 0 50 CGAA C[C@H](NCCC(=O)NCc1ccccc1)c1ccsc1 178254963 SXNJJTXPHLSVQA-ZDUSSCGKSA-N 288.416 3.105 0 50 CGAA CCCC[C@@H]1C[C@@H]1C(=O)NCCCc1nccs1 426623181 GVXLMVWZKIKFKT-NEPJUHHUSA-N 266.410 3.018 0 50 CGAA CSCC1CCN(c2nccc(C(F)(F)F)n2)CC1 95360571 MBDAHCPZNXKLBX-UHFFFAOYSA-N 291.342 3.075 0 50 CGAA Cc1c(CN2CCC3(CCNCC3)C2)oc2ccccc12 97823157 FLPFYERHMHLEID-UHFFFAOYSA-N 284.403 3.317 0 50 CGAA O=C(N[C@H](c1cccc(F)c1F)C(F)(F)F)C1CC1 181586930 ZXPODRRLQBNPJY-SNVBAGLBSA-N 279.208 3.094 0 50 CGAA CC(=O)c1ccc(Br)c(C(=O)OC(C)C)c1 261506864 BSBBZQIGACRXKZ-UHFFFAOYSA-N 285.137 3.217 0 50 CGAA CCOCC1(CNC(=O)Cc2ccc(Cl)cc2)CCC1 534654392 YTFUXGKAPULXOY-UHFFFAOYSA-N 295.810 3.206 0 50 CGAA NC(=S)Nc1ccc(OCc2ccccc2F)cc1 675010305 OGAALHCURRONPP-UHFFFAOYSA-N 276.336 3.060 0 50 CGAA Cc1[nH]c(-c2ccccc2)cc1C(=O)NCc1cccnc1 1875342364 OEPDVQJBTCCVDS-UHFFFAOYSA-N 291.354 3.315 0 50 CGAA O=C1COc2ccc(-c3ccc4n[nH]cc4c3)c(Cl)c2N1 1875353148 KUQHLZXJMFPIGU-UHFFFAOYSA-N 299.717 3.214 0 50 CGAA c1ccc(N2CC[C@H](N3CCOc4ccccc4C3)C2)cc1 952979980 GSDUEXFNYXBLNQ-SFHVURJKSA-N 294.398 3.160 0 50 CGAA CC[C@H](c1cccnc1)N(C)C(=O)c1ccncc1Cl 952973782 RWUVOEDZYZAHJN-CQSZACIVSA-N 289.766 3.353 0 50 CGAA O=C(NC1CCC(c2ccc(F)cc2)CC1)c1ccnnc1 272905341 QOYVKSRXNSXFQO-UHFFFAOYSA-N 299.349 3.072 0 50 CGAA CC(C)c1nccc(NC[C@@](C)(O)c2cccc(F)c2)n1 895745905 UDZUHXBXLVHARO-MRXNPFEDSA-N 289.354 3.059 0 50 CGAA COc1cc(CN(Cc2cncs2)C2CC2)ccc1O 170611902 LSHQHTZSKCHTQT-UHFFFAOYSA-N 290.388 3.022 0 50 CGAA Cc1cc(O)c(Cl)cc1-c1cncc(C(=O)N(C)C)c1 1772810993 MZJWXKHKTQHSDA-UHFFFAOYSA-N 290.750 3.118 0 50 CGAA OCCOc1ccc(-c2ccc(F)cc2F)cc1 5715673 QIANMJYZTFVUBO-UHFFFAOYSA-N 250.244 3.003 0 50 CGAA CC(C)c1ccc(O[C@H](C)C(=O)NCc2cccnc2)cc1 12383022 TWZMCZKSXJTEJD-CQSZACIVSA-N 298.386 3.289 0 50 CGAA CCCC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12 16956269 KIWKLFHHVGFZFN-UHFFFAOYSA-N 282.347 3.169 0 50 CGAA Nc1ccc(F)cc1NC(=O)c1coc(-c2ccccc2)n1 238005417 QSEPAUDGIYOSDX-UHFFFAOYSA-N 297.289 3.315 0 50 CGAA O=C(O)CC[C@H]1CCCCN1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 250801224 BNCRNGGYBZXFCL-ZQDZILKHSA-N 293.407 3.059 0 50 CGAA Cc1cc(Cl)cc(C)c1CN(CC(=O)O)C(C)C 263521395 RDTUZSNFVJVBPQ-UHFFFAOYSA-N 269.772 3.252 0 50 CGAA COc1cc(Cl)ccc1C(=O)NCCCC(F)(F)F 266542695 MTBWIMAFSYYONL-UHFFFAOYSA-N 295.688 3.421 0 50 CGAA Cc1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1 529461 BBMJNVYENVJFLO-UHFFFAOYSA-N 293.355 3.223 0 50 CGAA CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1 176264 HBULNYKALVWKRT-UHFFFAOYSA-N 286.419 3.236 0 50 CGAA COc1cccc(NCc2nc(-c3ccccc3)no2)c1 203379 QZGUSEQNMCUAQG-UHFFFAOYSA-N 281.315 3.357 0 50 CGAA CCOC(=O)N1CCC(N(CC)Cc2ccccc2)CC1 220004 ZOSYSQBQGCZOOI-UHFFFAOYSA-N 290.407 3.129 0 50 CGAA CCc1cccc(C)c1NC(=O)NCc1cccnc1 397190 NIBQRTUOMLDLMD-UHFFFAOYSA-N 269.348 3.274 0 50 CGAA COc1cccc(OCc2nc(-c3ccccc3)no2)c1 528500 SXIKRDFZGCCWEA-UHFFFAOYSA-N 282.299 3.324 0 50 CGAA OCCNc1nc(-c2ccccc2Cl)nc2ccccc12 2452218 QOPQHONRBRLHSC-UHFFFAOYSA-N 299.761 3.354 0 50 CGAA COc1cccc(OCCCN2CCCCCC2)c1 2839025 SKMIFUZYDBJVJO-UHFFFAOYSA-N 263.381 3.340 0 50 CGAA O=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 3157259 LEQBFRNHOFVPEH-UHFFFAOYSA-N 275.691 3.291 0 50 CGAA CCc1ccccc1NC(=O)c1cccc(NC(C)=O)c1 7724268 QCJJCYNUUJXIOW-UHFFFAOYSA-N 282.343 3.460 0 50 CGAA CC1CCN(C(=O)c2ccc(Cl)cc2F)CC1 51202026 VKTQBDMIVJXETE-UHFFFAOYSA-N 255.720 3.351 0 50 CGAA COc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)c1 9029016 NVCWSBGPKDOVPU-NSHDSACASA-N 283.327 3.271 0 50 CGAA CC1=C[C@@H]2[C@@H](C[C@H]1COC(=O)CN1CCCCC1)C2(C)C 101839934 FMQARPSTZNNDJH-ARFHVFGLSA-N 291.435 3.254 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1 101441596 ZCGAYCRNIGUXTA-KKUMJFAQSA-N 293.432 3.079 0 50 CGAA Cc1ccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)cc1 100564933 FKNMGKAEKYDAIW-CHWSQXEVSA-N 275.735 3.017 0 50 CGAA c1ccc(Cc2n[nH]c(CCOc3ccccc3)n2)cc1 65491604 FFMJRARAAQCZIH-UHFFFAOYSA-N 279.343 3.017 0 50 CGAA c1cn(Cc2ccsc2)c(-c2ccc3nonc3c2)n1 67515544 BZTIYGGVTGKTAG-UHFFFAOYSA-N 282.328 3.196 0 50 CGAA CCCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(C)cn1 122170568 YASWLOURTJKLMW-AWEZNQCLSA-N 291.395 3.203 0 50 CGAA Brc1ccnc(NCc2ccccc2)c1 65337553 FLEGLLHKFHOOBK-UHFFFAOYSA-N 263.138 3.456 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(Br)ccn1 20358039 IRRRVCLDPODLJG-UHFFFAOYSA-N 273.130 3.191 0 50 CGAA in-vitro Cc1ccc(CN(C)Cc2ccc(-n3ccnc3)cc2)o1 67587648 YNNAVNZGGUBLPN-UHFFFAOYSA-N 281.359 3.406 0 50 CGAA CC(C)c1ccc(-c2noc([C@H]3CC(=O)N[C@@H](C)C3)n2)cc1 355521402 SBSRUIOMSDJWIL-SMDDNHRTSA-N 299.374 3.242 0 50 CGAA CN(C)CCOc1ccccc1Cc1ccccc1 1931 IZRPKIZLIFYYKR-UHFFFAOYSA-N 255.361 3.218 0 50 CGAA biogenic,fda CCOC(=O)c1sc(SC)c(C(C)=O)c1C 125610 QBWHYBOPMHDWHS-UHFFFAOYSA-N 258.364 3.158 0 50 CGAA COP(=O)(Cc1ccc(Br)cc1)OC 2524677 UGQVUWCKOLSYSZ-UHFFFAOYSA-N 279.070 3.435 0 50 CGAA CCCOc1ccc(C(=O)N2CC(c3ccccn3)C2)cc1 72154757 GTGJANVAZWPYRD-UHFFFAOYSA-N 296.370 3.110 0 50 CGAA N[C@H](CC(=O)N1CCCc2cc(F)ccc21)c1ccccc1 237833602 COWVZJBKTDQBRT-MRXNPFEDSA-N 298.361 3.195 0 50 CGAA COc1ccc(C[C@H]2CCCN(C(=O)C3(C)CC3)C2)cc1 363896365 VEMSVYWJOROQEF-OAHLLOKOSA-N 287.403 3.276 0 50 CGAA O=C(c1cc2ccncc2s1)N1CCC2(CCC2)C1 334775582 XWWPXWWMYHHWKD-UHFFFAOYSA-N 272.373 3.313 0 50 CGAA CCc1nc(C(=O)N2CC3(CCC3)[C@@H]2C(C)C)c(C)o1 335951015 XZTAXSUDRUYLKG-AWEZNQCLSA-N 276.380 3.196 0 50 CGAA CC(C)c1nnc(NC(=O)CCCc2nccs2)s1 240412851 FOHUIIAROYHDJX-UHFFFAOYSA-N 296.421 3.079 0 50 CGAA Cc1cc(C(=O)N[C@@H](c2cccc(C)n2)C2CC2)cc(C)n1 215872187 OEYCSFLSLDZDHK-QGZVFWFLSA-N 295.386 3.283 0 50 CGAA FC(F)(F)c1ccnc(-c2cccc3ccnn23)c1 72164873 LOPSOWPLTUSSIO-UHFFFAOYSA-N 263.222 3.415 0 50 CGAA Cc1cc(C)c(NC(=O)[C@@H]2C[C@@H](C)CCO2)c(C)c1 340722448 UUZBQODFTKXUCB-HZMBPMFUSA-N 261.365 3.365 0 50 CGAA CC[C@H](NC(=O)CC1CCCC1)c1nccs1 131183418 AJXCRUDCHJONSJ-NSHDSACASA-N 252.383 3.291 0 50 CGAA CCN(Cc1cnns1)[C@H](C)c1cccc(OC)c1 289486608 CEJZSEFEPUQHOF-LLVKDONJSA-N 277.393 3.130 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cccc(N(C)C)c3)C[C@@H]2C1 222791142 GYNDHPFYYJEOBT-CVEARBPZSA-N 284.403 3.181 0 50 CGAA CC1(C)CN(c2nnc3ccccn23)C[C@H]1c1ccccc1 426734226 DOEXMKGSQMTZJA-HNNXBMFYSA-N 292.386 3.359 0 50 CGAA CNc1cc(C)nc(-c2cc(F)cc3cccnc23)n1 97635046 LQDQUZKEWBIHAL-UHFFFAOYSA-N 268.295 3.181 0 50 CGAA Cc1ccc2[nH]c(-c3nc([C@@H]4CCOC4)no3)cc2c1 96153739 KGCLQRASMJXZPZ-SNVBAGLBSA-N 269.304 3.030 0 50 CGAA C[C@H](NC(=O)N1CC(c2ccncc2)C1)C1CCCCC1 534639395 BAEJFQLPEJBLDL-ZDUSSCGKSA-N 287.407 3.159 0 50 CGAA CC(C)[C@@H](NC(=O)c1cccn1C1CC1)c1ccccn1 299783111 HDPJQFGZSMPXOG-MRXNPFEDSA-N 283.375 3.345 0 50 CGAA COC(=O)c1cc(O)cc(-c2ccnc(C(F)F)c2)c1 725273654 SMSQYYUBBPYARS-UHFFFAOYSA-N 279.242 3.178 0 50 CGAA Clc1ccc2nc(CCN[C@@H]3CCCSC3)[nH]c2c1 584903562 ISODZLIMGWOMIN-LLVKDONJSA-N 295.839 3.244 0 50 CGAA CC[C@@H](c1nc(Cc2cccc(Cl)c2F)no1)N(C)C 952876333 NAKJEDYNQMQJEK-NSHDSACASA-N 297.761 3.466 0 50 CGAA NC(=O)c1ccnc(N[C@H]2CC[C@H](c3ccc(F)cc3)C2)c1 1875262497 UUUYWTPPPVDHRP-WFASDCNBSA-N 299.349 3.068 0 50 CGAA COc1cccc(C)c1CN1CCC[C@H](c2ccn(C)n2)C1 896490702 VWYCJJKDCTZLKX-HNNXBMFYSA-N 299.418 3.117 0 50 CGAA COc1ccccc1OC[C@@H]1CCCCN1C(C)C 663916697 YRRNMDMBISNYIB-AWEZNQCLSA-N 263.381 3.337 0 50 CGAA Cc1ccc(Cl)cc1CN=c1[nH]nc(C(C)C)o1 450469030 OITVLUJGDWPASL-UHFFFAOYSA-N 265.744 3.189 0 50 CGAA CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1 456832 XWUHTOOKUDCAMG-PKNBQFBNSA-N 295.338 3.482 0 50 CGAA Cc1nccn1CCC1CCN(C(=O)CCC(C)C)CC1 19852954 SUQYMXJMIQQMFF-UHFFFAOYSA-N 291.439 3.256 0 50 CGAA Cc1scnc1[C@H](C)n1ccnc1-c1cccnc1O 1875250794 HTIYHYWISWFXOH-VIFPVBQESA-N 286.360 3.025 0 50 CGAA C[C@@H]1CCN(C(=O)NCCC[C@H]2CCCCO2)C[C@@H]1C 248738748 PYLAOXYJNMIAGY-QLFBSQMISA-N 282.428 3.023 0 50 CGAA C[C@@H](O)[C@H]1CCCN(Cc2ccc(Cl)cc2F)C1 225451085 JEKRBCKXLBLLRY-MNOVXSKESA-N 271.763 3.072 0 50 CGAA NCC[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 65371376 JWSHXTWBXWHCKH-GFCCVEGCSA-N 286.341 3.266 0 50 CGAA Cc1noc(NC(=O)c2ccc3ncsc3c2)c1C 359367804 XSRXWMFAPYGPFA-UHFFFAOYSA-N 273.317 3.153 0 50 CGAA CCC[C@@]1(CC)NC(=S)N(c2ccc(C)cc2)N1 1294088 WCJINPSGUHTKBD-AWEZNQCLSA-N 263.410 3.101 0 50 CGAA CN(C(=O)CSC(=O)c1ccccc1)c1ccccc1 336273 KGFFWMHQHJCFSA-UHFFFAOYSA-N 285.368 3.223 0 50 CGAA OCCN[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325725139 LTLQKOXGSLYJMN-MFKMUULPSA-N 274.191 3.211 0 50 CGAA O=C(Nc1nccs1)c1cccc(Br)c1 188418 YACCKOLABKUXRQ-UHFFFAOYSA-N 283.150 3.158 0 50 CGAA CCOC(=O)c1c(N)sc2c1CCc1ccccc1-2 229401 NCCIHWBVPWKOCL-UHFFFAOYSA-N 273.357 3.273 0 50 CGAA CCOC(=O)c1ccc(NC(=O)C2[C@@H]3CCCC[C@@H]23)cc1 357430 VQKYKLMBBOMMNX-ZIAGYGMSSA-N 287.359 3.238 0 50 CGAA CCCc1nc2ccccc2c(=O)n1-c1ccc(O)cc1 383836 QHFNJFVLLUVMSB-UHFFFAOYSA-N 280.327 3.044 0 50 CGAA c1ccc(Nc2nc3ccccc3n3cnnc23)cc1 1384914 SVRXZMPDBNOCBH-UHFFFAOYSA-N 261.288 3.021 0 50 CGAA Cc1cc(C)c2c(NCc3n[nH]c4c3CCC4)nsc2n1 2356149846 CXFOZJBDTTZIHP-UHFFFAOYSA-N 299.403 3.132 0 50 CGAA Cc1cccc(OCCOCCNCCc2ccccc2)c1 2825223 BSRRVIFFPILSLF-UHFFFAOYSA-N 299.414 3.223 0 50 CGAA O=c1c2ccccc2ncn1CCCCOc1ccccc1 2863074 DIBNUEJKZBOSPJ-UHFFFAOYSA-N 294.354 3.256 0 50 CGAA Cc1ccc2nc(C(Cl)(Cl)Cl)[nH]c(=O)c2c1 6493801 OZBZRTXMOLRDAB-UHFFFAOYSA-N 277.538 3.058 0 50 CGAA Cc1cccc(C(=O)Nc2cccc3c2OCO3)c1F 360192590 FIXNYZRBVMKEKN-UHFFFAOYSA-N 273.263 3.115 0 50 CGAA c1nc(N[C@@H]2CC23CCCCC3)c2ncn(C3CC3)c2n1 330302855 ORYKSEBLVIJVTJ-GFCCVEGCSA-N 283.379 3.296 0 50 CGAA OC[C@@H]1CCCN(Cc2cccc(Cl)c2Cl)C1 210179 ZNOBBWBZZUKJDG-SNVBAGLBSA-N 274.191 3.198 0 50 CGAA O=C(O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1 1389670 CWQNHYPQPZYZHD-UHFFFAOYSA-N 282.274 3.377 0 50 CGAA Cc1ccc(NC(=O)Nc2cnccn2)cc1Cl 6726699 AUKQZQGGQZASMC-UHFFFAOYSA-N 262.700 3.082 0 50 CGAA COc1cc(C(C)=O)ccc1O[C@@H](C)c1ccccn1 259741469 YNDYPBQKWWKIPH-LBPRGKRZSA-N 271.316 3.433 0 50 CGAA O=c1c(Cl)c(Cl)cnn1Cc1cc2ccccc2o1 486890966 ATXXMICSTJJULC-UHFFFAOYSA-N 295.125 3.345 0 50 CGAA Cc1ccc([C@H](N=c2[nH]nc(C)s2)c2ccccn2)cc1 369799065 KBGNHHVIBTXXSM-HNNXBMFYSA-N 296.399 3.173 0 50 CGAA CC(C)O[C@H]1C[C@@H](NC(=O)c2ccccc2Cl)C1 457850183 HRZULBCSOUSOPL-PHIMTYICSA-N 267.756 3.026 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@@H]2c2cccnc2)c(C)n1 334139527 AKTKVUVJHQZBOM-MRXNPFEDSA-N 281.359 3.071 0 50 CGAA Cc1cc(C)c(-c2cc(C)nc(N(C)C)n2)c(C)c1 32533025 WMEPVRDANLSEJQ-UHFFFAOYSA-N 255.365 3.443 0 50 CGAA Cc1ccc(C[C@H](CO)NCc2cccc(F)c2)cc1C 453607577 AJFYMAFFJFJASU-GOSISDBHSA-N 287.378 3.136 0 50 CGAA Cc1ccc(-c2ccc(CN3CC[C@@H](N)C3)o2)cc1Cl 426537707 NYEAFZWXQOWCCZ-CYBMUJFWSA-N 290.794 3.441 0 50 CGAA CN(C)c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1 96180156 YFBJUFUXMMUYHB-UHFFFAOYSA-N 264.332 3.205 0 50 CGAA Cn1cc(N=c2[nH]c(C(C)(C)c3ccccc3)cs2)cn1 1875262214 AYRISOUJUZAZJZ-UHFFFAOYSA-N 298.415 3.368 0 50 CGAA FC(F)(F)Oc1ccc2[nH]nc(Br)c2c1 71790154 CZYGHZQEJXZFAW-UHFFFAOYSA-N 281.031 3.224 0 50 CGAA in-vitro Oc1nc2c(cc1-c1noc(CCC3CCC3)n1)CCC2 897288813 RIIMCJHEXFCZQK-UHFFFAOYSA-N 285.347 3.059 0 50 CGAA C[C@@H]1CN(Cc2cccc(Br)c2)C[C@@H](C)O1 19606907 SABTVGLNEJAFQE-GHMZBOCLSA-N 284.197 3.058 0 50 CGAA CC[C@@H](C)c1nc([C@H]2CC(=O)N(Cc3ccccc3)C2)no1 273914389 HQSMZQGGDMUXAR-OCCSQVGLSA-N 299.374 3.099 0 50 CGAA C[C@@H]1C[C@H](CC(=O)N2CCOC(C)(C)C2)CC(C)(C)C1 170620612 LUKBVVLZTPRKEM-ZIAGYGMSSA-N 281.440 3.476 0 50 CGAA Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)c2cn[nH]c2C)C1 172367247 DAAGYLCZMNHNRX-JSGCOSHPSA-N 283.375 3.045 0 50 CGAA CCc1noc(C)c1NC(=O)c1cc2cc(OC)ccc2[nH]1 189549472 OQCYVIVBTACSOY-UHFFFAOYSA-N 299.330 3.288 0 50 CGAA COc1cc(NC(=O)NCc2ccoc2)ccc1Cl 194369497 CIVGLOWXMGJXDH-UHFFFAOYSA-N 280.711 3.263 0 50 CGAA CN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCCC[C@H]1O 72115923 GTRNCAUWVKPZCA-QWHCGFSZSA-N 282.771 3.107 0 50 CGAA C[C@H](C(=O)OC(C)(C)C)c1nc(-c2cccs2)no1 585120587 XBFHWMDAELCSNF-QMMMGPOBSA-N 280.349 3.243 0 50 CGAA CN(CCCC(=O)O)C[C@@]1(c2ccccc2)CC1(C)C 1529172094 ICOLMLNISLJZOS-QGZVFWFLSA-N 275.392 3.151 0 50 CGAA CCCc1cnc(C)nc1NCc1ccc(OC)c(F)c1 1704341010 NVALWQPHHVUOQW-UHFFFAOYSA-N 289.354 3.497 0 50 CGAA O[C@@H]1/C(=C/c2ccccc2F)COc2ccccc21 4050583 GJYJXEUAXSRXAK-ONOODXEBSA-N 256.276 3.335 0 50 CGAA Cc1cc(C)c(OCCN2CCCC2)c(Cl)c1 5023556 ZYOMWRIOGWKUCN-UHFFFAOYSA-N 253.773 3.431 0 50 CGAA O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)cc2c1 2539082 IZNVWIXUMIMNSP-UHFFFAOYSA-N 273.313 3.082 0 50 CGAA in-vitro CCN(C)c1cc(-c2cc3ccccc3nc2OC)ncn1 1875250769 GFIQQKIIGOOJPA-UHFFFAOYSA-N 294.358 3.157 0 50 CGAA O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1 4244841 ASSWJYJXKAHOPX-UHFFFAOYSA-N 264.284 3.442 0 50 CGAA in-vitro CC(C)[C@@H]1CCN1C(=O)NCc1cc(-c2ccccc2)on1 553325116 AMSSDEFTPNZUJZ-HNNXBMFYSA-N 299.374 3.282 0 50 CGAA Cc1ncsc1CCN(C)C[C@@H]1CC=CCC1 72408954 PPAFZPNMKOXHTD-CYBMUJFWSA-N 250.411 3.282 0 50 CGAA CCC[C@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 30479 VCMVVAQMAWQYBS-ZDUSSCGKSA-N 294.826 3.425 0 50 CGAA COc1cc(NC(=O)c2ccncc2)c(OC)cc1Cl 453094 WGQBDZOQUUYUOX-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA COc1ccccc1OCCSc1nc(C)cc(C)n1 2459120 PMBIZGGFMNPXFY-UHFFFAOYSA-N 290.388 3.273 0 50 CGAA COc1ccc(-n2nc(-c3cccc(C)c3)cc2N)cc1 2532563 DDPOWZJAQLPXKX-UHFFFAOYSA-N 279.343 3.439 0 50 CGAA COc1cc2c(cc1-c1ccc(C(C)C)nn1)OCO2 2356138374 KTQUUKNEUIKOBM-UHFFFAOYSA-N 272.304 3.004 0 50 CGAA CCCSc1nnc(NC(=O)c2ccccc2F)s1 2937218 DOWPFMGSXIKMJD-UHFFFAOYSA-N 297.380 3.432 0 50 CGAA CCCCON1C(=O)c2cccc3cccc(c23)C1=O 3056988 QMDKFSKZGHYPKA-UHFFFAOYSA-N 269.300 3.168 0 50 CGAA CCCCN1CCc2c([nH]c3ccc(C)cc23)C1=O 4011872 FZDYMDQAQKXEES-UHFFFAOYSA-N 256.349 3.275 0 50 CGAA aggregator,biogenic c1ccc(CNCC[C@@H]2COc3ccccc3O2)cc1 345030901 TWCTYIGWYUIACW-OAHLLOKOSA-N 269.344 3.006 0 50 CGAA O=C(O)c1ccc(CNCc2c(F)cccc2Cl)cc1 4657653 YMIUIDNQNQDKES-UHFFFAOYSA-N 293.725 3.467 0 50 CGAA CC[C@@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1 6119466 UPLYFPWQAFJFEP-LLVKDONJSA-N 292.448 3.471 0 50 CGAA Cc1ccc(-n2nc(C)c3c(C(=O)O)cc(C)nc32)cc1 6857880 XMXOEZQOWPPSLE-UHFFFAOYSA-N 281.315 3.044 0 50 CGAA C[C@H](CO)CN(CCc1ccccc1)Cc1ccccc1 55413697 WDJQTFKZTVJSEC-KRWDZBQOSA-N 283.415 3.360 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(F)cc1C 8011347 HSWUTSJRWPUTGV-UHFFFAOYSA-N 262.284 3.245 0 50 CGAA CCc1ccc(NC(=O)C2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 101701484 SYROSNMMMFWUCZ-DDHJSBNISA-N 255.361 3.480 0 50 CGAA Cc1n[nH]c(C)c1CN1CCC[C@H]1Cc1cccc(F)c1 352296529 FKUQXBXCEVGEIP-INIZCTEOSA-N 287.382 3.373 0 50 CGAA COC[C@@H](NCC1=Cc2cc(Cl)ccc2OC1)C1CC1 121365299 WDVGUFOLJLUPKX-OAHLLOKOSA-N 293.794 3.130 0 50 CGAA CCOC(=O)c1nccn1-c1ccc(C(C)(C)C)cc1 67805427 FGZKGJGRSRVKDT-UHFFFAOYSA-N 272.348 3.347 0 50 CGAA Cc1csc(-c2nccn2-c2ccc3cn[nH]c3c2)n1 67954566 TWNWDOLHKABLDB-UHFFFAOYSA-N 281.344 3.181 0 50 CGAA COCC[C@@H]1CCCCN(C(=O)c2ccoc2C2CC2)C1 253395048 DYYOKFDIODVJGE-ZDUSSCGKSA-N 291.391 3.436 0 50 CGAA O=C(Nc1ccon1)c1ccc(OC2CCCC2)cc1 1002826 XZHWHYFEWAQIHR-UHFFFAOYSA-N 272.304 3.248 0 50 CGAA CC(C)(C)NC(=O)Cc1ccc(Cl)cc1Cl 2794855 VRZLLGIWTDLXAC-UHFFFAOYSA-N 260.164 3.451 0 50 CGAA Cn1cccc1C(=O)N1CCCC[C@@H]1CCc1ccccn1 219326548 LIJSCXANCNCOAB-MRXNPFEDSA-N 297.402 3.048 0 50 CGAA CCCC(CCC)NC[C@@H]1CCCN(C(=O)C(C)C)C1 32500661 KZSBJWAVUDSDFZ-HNNXBMFYSA-N 282.472 3.439 0 50 CGAA Cc1ccc(F)c(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1F 71385540 NTQUFDVFMWUUDT-TXEJJXNPSA-N 277.314 3.311 0 50 CGAA CN(CCCN1CCCC1)Cc1cc2ccccc2[nH]1 216299432 ABVGKKCBKHSMDW-UHFFFAOYSA-N 271.408 3.086 0 50 CGAA c1ccc(CN2CCN(Cc3ccsc3)CC2)cc1 22454624 YLCWFRRZMKWTFJ-UHFFFAOYSA-N 272.417 3.066 0 50 CGAA O=C(c1cn2c(n1)CCCC2)N1CCC[C@H]1C1CCCC1 334444417 NFPYVTIJZYOCFX-HNNXBMFYSA-N 287.407 3.014 0 50 CGAA O=C(NCc1cccnc1)N1CCC=C(c2ccccc2)C1 335017160 XJCMUDIPXDTHOJ-UHFFFAOYSA-N 293.370 3.081 0 50 CGAA O=C(CCC(F)(F)F)NC1(c2ccccc2)CC1 79923487 JUHJBDQBFLJYDL-UHFFFAOYSA-N 257.255 3.134 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2cccc3ncn(C)c23)CC12CCC2 336493283 WIIGBSFSNNHOGF-INIZCTEOSA-N 297.402 3.224 0 50 CGAA Cc1cc2cc(CNC(=O)C3CC=CC3)ccc2[nH]1 285793891 MDMOLCBAWFPAHG-UHFFFAOYSA-N 254.333 3.059 0 50 CGAA C[C@H]1CCCCN1C(=O)c1cccc(Oc2ncccn2)c1 72437736 LPXGTXQJNGYSLI-ZDUSSCGKSA-N 297.358 3.284 0 50 CGAA CC(C)c1ccc([C@@H](C)NC(=O)Nc2cccnn2)cc1 178249987 CTFVDSNZBQTXDR-GFCCVEGCSA-N 284.363 3.483 0 50 CGAA Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)s1)C1CC1 223967077 LHHJWENNPUHMMW-NSHDSACASA-N 295.795 3.016 0 50 CGAA C[C@H]1CN(c2ccc(F)cn2)C[C@@H](c2ccccc2)O1 266029571 RNFNUDAOCGMNCW-WFASDCNBSA-N 272.323 3.187 0 50 CGAA Cc1nc(-c2ccc([C@H](C)N(C)C)cc2)c(Cl)c(=O)[nH]1 426571554 DFAOKVDIVHVLGY-VIFPVBQESA-N 291.782 3.021 0 50 CGAA CC(C)(C)OC(=O)Nc1cc(Br)ncc1F 95628505 UPAOPDGTOQVOEK-UHFFFAOYSA-N 291.120 3.330 0 50 CGAA COCOC[C@H](C(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1CC2=O 257358853 WTTSKCGYNKBSAL-TTZDDIAXSA-N 266.381 3.051 0 50 CGAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCNC2)c1 299795507 OMWNGTUZKMDUPR-OAHLLOKOSA-N 267.376 3.227 0 50 CGAA CC(C)(C)OC(=O)NC1(c2ccc(C=O)cc2)CC1 390824753 PYFQCXADTGZNLP-UHFFFAOYSA-N 261.321 3.013 0 50 CGAA Cc1nc(N(C)Cc2cscn2)c2sccc2n1 670439511 IJJBMOXJCAFOPP-UHFFFAOYSA-N 276.390 3.093 0 50 CGAA CCc1ccnc(C(=O)N2CCCC[C@H]2c2cc(C)[nH]n2)c1 1558568989 FRHXUQYYYZELKZ-INIZCTEOSA-N 298.390 3.043 0 50 CGAA CC1(c2cccc(C(=O)Nc3cccnc3)c2)CC1 1875274133 LLFWTGJGVDBXOP-UHFFFAOYSA-N 252.317 3.385 0 50 CGAA Cc1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)cc1C 16247826 GTNBMOPAKKZKSY-IYBDPMFKSA-N 277.408 3.182 0 50 CGAA Cc1cc(C(=O)Nc2ccc3[nH]ccc3c2)cn1C 1188065443 VVEYHMAZZPSHQM-UHFFFAOYSA-N 253.305 3.067 0 50 CGAA Nc1nc(-c2ccc(Br)s2)cs1 132330 MMZHPDCFNLBMBY-UHFFFAOYSA-N 261.169 3.216 0 50 CGAA in-vitro CCOCc1ccc(CN[C@@H](C)c2snnc2C)cc1 1615586635 CROQTXQOCNUXQI-NSHDSACASA-N 291.420 3.234 0 50 CGAA CCc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1 16944981 VHGNVGOHFBKGJR-UHFFFAOYSA-N 276.365 3.361 0 50 CGAA c1cncc([C@@H]2CCN(c3ncnc4ccccc34)C2)c1 1642849334 YLSGRYZRLXHSRN-CQSZACIVSA-N 276.343 3.019 0 50 CGAA O=C(NCCc1ccc(Cl)cc1)C1CCCC1 13327875 TZRSQDJFWZSXFY-UHFFFAOYSA-N 251.757 3.189 0 50 CGAA CC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1 13483008 BHHCZUMCEGEZIU-UHFFFAOYSA-N 285.372 3.454 0 50 CGAA CCN(CC)CCOc1ccc(Br)cc1F 201484187 QDXWHXMQRNDTKQ-UHFFFAOYSA-N 290.176 3.309 0 50 CGAA CC(C)Cc1ccc([C@H](C)C(=O)NCc2ccno2)cc1 351913926 XHPFQNRHNNORDB-ZDUSSCGKSA-N 286.375 3.293 0 50 CGAA C1=C[C@@H](N(Cc2cccnc2)C[C@H]2CCCO2)CCC1 229674954 IEIIRLWYNDDPRA-IAGOWNOFSA-N 272.392 3.171 0 50 CGAA C[C@H](NCCCc1cnn(C)c1)c1ccc(Cl)cc1 129233044 QPYMUIAPVQLITJ-LBPRGKRZSA-N 277.799 3.357 0 50 CGAA Cc1ocnc1CNCc1nc(C(C)(C)C)cs1 398109570 QLXJBLPNBFEFPR-UHFFFAOYSA-N 265.382 3.027 0 50 CGAA O=C1CCC[C@@H](C(=O)N2CCC[C@@H](c3ccccc3)C2)C1 2325791610 ZIVGVBRIROCHFH-HZPDHXFCSA-N 285.387 3.152 0 50 CGAA COc1ccc(-c2cn(-c3ccc(F)cc3)nn2)cc1 2325818221 NKWUBCKCLBOTEI-UHFFFAOYSA-N 269.279 3.082 0 50 CGAA O=C(NC(=S)Nc1cccc(Cl)c1)c1ccco1 170758 YLWFZGCVNHHGIJ-UHFFFAOYSA-N 280.736 3.060 0 50 CGAA COc1ccccc1CNc1ccc(N(C)C)cc1 349813 DHYWKZOQZWMXSP-UHFFFAOYSA-N 256.349 3.373 0 50 CGAA CCSc1ccccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 609905 WCPWTYATQNLDEC-RYUDHWBXSA-N 279.405 3.048 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2ccccc2C)cc1 619549 VHTCMDQWSBYPAW-ZDUSSCGKSA-N 269.344 3.495 0 50 CGAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccco1 2212132 GNSAWLQUJHIEQI-UHFFFAOYSA-N 288.734 3.387 0 50 CGAA CCCCS(=O)(=O)Nc1c(C)cccc1CC 6706489 XWIZHZSNNYVANG-UHFFFAOYSA-N 255.383 3.099 0 50 CGAA CC[C@@H](CO)NCc1ccccc1OCc1ccc(C)cc1 6744086 QKNYKKGZMVNWIS-SFHVURJKSA-N 299.414 3.435 0 50 CGAA Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C)ns1 346047378 XTEQYDOOELMALA-SNVBAGLBSA-N 272.373 3.039 0 50 CGAA CCCOc1ccc(NC(=O)[C@H]2CCOC2)cc1Cl 69357149 CQDNUROZGSGGGG-JTQLQIEISA-N 283.755 3.104 0 50 CGAA Cc1cc(F)c(Cl)cc1I 67794472 BJZGSCBCOSXQCV-UHFFFAOYSA-N 270.472 3.392 0 50 CGAA OCc1ccc(CN2CC[C@H](c3ccccc3Cl)C2)o1 65432583 TUVZBSKEAWOUFR-LBPRGKRZSA-N 291.778 3.415 0 50 CGAA C[C@](O)(CN[C@@H]1CC[C@H]1c1ccccc1)c1cccs1 252536990 KBNUGDOXVNCZBK-UXLLHSPISA-N 287.428 3.491 0 50 CGAA CC[C@@H](C)N(Cc1sccc1C)C(=O)c1cnc[nH]1 65422097 KLIBJLAGVDJKSA-LLVKDONJSA-N 277.393 3.221 0 50 CGAA Cc1nsc2c1[C@H](c1cc(C(C)C)no1)CC(=O)N2 65370162 LSZWLWDETMWAPT-QMMMGPOBSA-N 277.349 3.037 0 50 CGAA CC(=O)c1cccc(NC(=O)Nc2ncccc2C)c1 1741610 VSFASDKVSCFHRG-UHFFFAOYSA-N 269.304 3.237 0 50 CGAA COc1ccc(CNc2cc(Cl)nc(Cl)n2)cc1 39428109 PDMMBPHJODEJQV-UHFFFAOYSA-N 284.146 3.404 0 50 CGAA Cc1ccccc1[C@H]1CN(C2CCCC2)C[C@@H]1C(=O)O 219487351 PIUOQAVHIDUDMH-CVEARBPZSA-N 273.376 3.038 0 50 CGAA CCCOc1ccc(Br)cc1C(=O)OC 73711416 WECBYIPSRZGQIE-UHFFFAOYSA-N 273.126 3.025 0 50 CGAA CCC[C@@H](C)NC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C 33088930 ZUMKVGDGOOYCMO-VXGBXAGGSA-N 298.386 3.037 0 50 CGAA COc1ccc(CN2CCCC[C@H]2CCN(C)C)cc1F 72427001 JTNRNHPRSYEVKD-HNNXBMFYSA-N 294.414 3.141 0 50 CGAA CS[C@H](C)CCN1CCN(Cc2cccc(C)c2)CC1 72138817 CPBWKGIOCMMFPJ-MRXNPFEDSA-N 292.492 3.254 0 50 CGAA C[C@H]1CN(CCNc2cccc3ccccc23)C[C@@H](C)O1 71771271 SNMLJOYSKAGWBK-GASCZTMLSA-N 284.403 3.361 0 50 CGAA Fc1ccc(NCC2CCOCC2)cc1Br 133804339 QXRXTBLQNCWJJF-UHFFFAOYSA-N 288.160 3.427 0 50 CGAA O=C(c1cccc(-c2ncc[nH]2)c1)N1CCCCCCC1 97679978 LXTXWKIPTZYUSS-UHFFFAOYSA-N 283.375 3.483 0 50 CGAA Cc1cc(N)c(C(=O)N[C@H](C)c2ccccc2)cc1F 238856576 WHVGFGXOGFYUAX-LLVKDONJSA-N 272.323 3.207 0 50 CGAA c1ccc(C2(c3nc([C@@H]4CCOC4)no3)CCCC2)cc1 96161929 YMLMNNCBEPONQQ-CYBMUJFWSA-N 284.359 3.434 0 50 CGAA CCN1CCN([C@@H](C)c2cccc(Br)c2)CC1 230555817 UTHZRPFDYLAKNL-LBPRGKRZSA-N 297.240 3.148 0 50 CGAA CCCCCN(C)CCOc1ccccc1[C@@H](C)O 96026669 GICNBUWVPAIORK-CQSZACIVSA-N 265.397 3.241 0 50 CGAA CCc1nc(C)c(C(=O)N[C@H](CC)c2cccc(C)n2)o1 299769481 NSBPNYJLJPXEDX-GFCCVEGCSA-N 287.363 3.130 0 50 CGAA OC[C@@H]1CCC[C@@H]1N[C@H]1CC2(CCC2)Oc2ccccc21 685939695 XSLQAIBXVGYWQJ-BPUTZDHNSA-N 287.403 3.184 0 50 CGAA CC(C)(C)n1cc(CNc2ncc(F)cc2Cl)cn1 952963153 DGFPLBASARJSON-UHFFFAOYSA-N 282.750 3.438 0 50 CGAA C=CC(=O)N[C@H](c1ccccc1)[C@@H]1C[C@H]1c1ccncc1 1875375950 KFSGNDXVFIQJIB-LZLYRXPVSA-N 278.355 3.229 0 50 CGAA Cc1cc(Cl)ncc1NC(=O)N1CC(C(F)(F)F)C1 878963583 MTLSXUYZKAIIHZ-UHFFFAOYSA-N 293.676 3.069 0 50 CGAA CCc1cnc(CNC(=O)Nc2ccc(F)cc2Cl)o1 170598239 DISDVHQXFWNCAM-UHFFFAOYSA-N 297.717 3.351 0 50 CGAA CC(C)[C@H](SCc1ccccc1)C(=O)N1C[C@H]2C[C@H]2C1 600219071 KUHHXKKFINJMRK-XHSDSOJGSA-N 289.444 3.423 0 50 CGAA Cc1ccsc1CNC(=O)Nc1cn(C)nc1C(C)C 280717997 JHUNMDNRBDIGEA-UHFFFAOYSA-N 292.408 3.235 0 50 CGAA Cc1nc(C)c(C(=O)Oc2ccc3c(c2)CCC3=O)s1 187584671 XYVWQGDCFZFXNN-UHFFFAOYSA-N 287.340 3.108 0 50 CGAA FC(F)(F)c1nnc(SCc2ccncc2)s1 188197760 RWNMBMHYKMZUKI-UHFFFAOYSA-N 277.296 3.244 0 50 CGAA C1CC(CN2CCCC[C@H]2c2nnc([C@H]3CCCO3)o2)C1 408103013 FLMAJALJVPEYCW-UONOGXRCSA-N 291.395 3.248 0 50 CGAA C[C@H](Cc1ccc(NC(=O)C[C@H]2C=CCC2)cc1)C(=O)O 191419236 QWTDMLCCABISOW-OLZOCXBDSA-N 287.359 3.245 0 50 CGAA CC(C)c1occc1C(=O)N1CCC(CCC(=O)O)CC1 569673801 NJJJCNOCOBCTMU-UHFFFAOYSA-N 293.363 3.120 0 50 CGAA c1nc(Cc2nc([C@@H]3CCC[C@H]4C[C@@H]43)no2)cs1 664916481 MBARXPNXKDACIL-GDPRMGEGSA-N 261.350 3.021 0 50 CGAA Cc1ccc(NC(C)(C)C(=O)N2CCC(F)(F)CC2)cc1 1506415698 ZUSFEFUMBORDEO-UHFFFAOYSA-N 296.361 3.443 0 50 CGAA Cc1cccc(C)c1CN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1704353491 YJJKJOIVZWXNRN-WNKDZCFJSA-N 273.420 3.285 0 50 CGAA CCC[C@H](N[C@H](C)c1nccn1C)c1ccccn1 678768627 DSFGMZCVOBJYGN-OCCSQVGLSA-N 258.369 3.007 0 50 CGAA Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2C[C@]2(C)C1 1772810089 HKGFEZVVKFQQDF-APPDUMDISA-N 286.350 3.026 0 50 CGAA Cc1cccc(C)c1NS(=O)(=O)Cc1ccc(F)cc1 16579453 ZLZCUFFISZFYPA-UHFFFAOYSA-N 293.363 3.384 0 50 CGAA c1ccc(CCCN2CCC[C@@H](NCc3ccco3)C2)cc1 19771111 VGWBPGXNMWBIFN-GOSISDBHSA-N 298.430 3.466 0 50 CGAA CCN1CC[C@H](n2ccnc2-c2ccc(F)cc2C)C1 1857731717 YGTATRJSIRAXST-AWEZNQCLSA-N 273.355 3.264 0 50 CGAA Cc1ccc(S(=O)(=O)[N@]2[C@@H](C)[C@H]2c2ccccc2)cc1 2039087223 VFDVJMZURMPFOQ-RRQGHBQHSA-N 287.384 3.129 0 50 CGAA Cn1ncc2ncc(-c3csc(C(F)F)n3)cc21 2325863082 USENWSAPXTYAMC-UHFFFAOYSA-N 266.276 3.029 0 50 CGAA CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)CC)c1C 52945 APIUJVLAHOXRKN-QMMMGPOBSA-N 251.326 3.037 0 50 CGAA O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12 62073 SAQDVULJSRMFJO-UHFFFAOYSA-N 290.322 3.007 0 50 CGAA biogenic COC(=O)CCC(=O)Oc1ccc(-c2ccccc2)cc1 125244 MSHPPRCEXZALPL-UHFFFAOYSA-N 284.311 3.212 0 50 CGAA CN1CCC[C@@H](OC(=O)c2ccc(C(C)(C)C)cc2)C1 472751 HODHHLNKRDRPNY-OAHLLOKOSA-N 275.392 3.235 0 50 CGAA CCOc1ccc(C(=O)Nc2cc(C)ccc2O)cc1 1017035 SLMHHMFLCVXGAK-UHFFFAOYSA-N 271.316 3.352 0 50 CGAA O=C(O)CCCOc1ccc(Cl)cc1Br 1787369 DIBVIPFPQBZOLK-UHFFFAOYSA-N 293.544 3.346 0 50 CGAA CCCCN(C)C1CCN(CCc2ccccc2)CC1 2494470 AAZHFZSDKNSRIJ-UHFFFAOYSA-N 274.452 3.425 0 50 CGAA COc1ccc(Cl)cc1C(=O)N[C@H]1CC[C@H](OC)CC1 2356142800 ILCQDNUXJKZZKZ-HAQNSBGRSA-N 297.782 3.036 0 50 CGAA CCCCc1cc(=O)oc2cc(O)c(Cl)cc12 2910663 JJMCRAFDMADYIY-UHFFFAOYSA-N 252.697 3.495 0 50 CGAA COc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 3524098 WWMYDIILUKJYRL-CYBMUJFWSA-N 285.343 3.410 0 50 CGAA CC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 4699650 ISKJGCBCSRKNLZ-UHFFFAOYSA-N 294.826 3.077 0 50 CGAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nncs1 4750143 NRTQBOPVGRAEHH-UHFFFAOYSA-N 277.393 3.083 0 50 CGAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccncc2)cc1C 4750434 DQDQNZVFQQHOIL-ZDUSSCGKSA-N 270.332 3.104 0 50 CGAA CS(=O)(=O)c1ccc(-c2[nH]cnc2-c2ccccc2)cc1 65372863 NKJKHZKJDLIPQE-UHFFFAOYSA-N 298.367 3.147 0 50 CGAA CNC(=O)COc1ccc(-c2ccccc2Cl)cc1 67587136 FCDHVQLHYFHNRY-UHFFFAOYSA-N 275.735 3.132 0 50 CGAA CCC(=O)NCc1ccccc1-c1ccc2c(c1)OCO2 67725761 CSHXMAHGKAXNNZ-UHFFFAOYSA-N 283.327 3.109 0 50 CGAA Cc1nc(C(F)(F)F)nc(-c2cccnc2)c1C 65496658 URUHLQGTMINLQF-UHFFFAOYSA-N 253.227 3.174 0 50 CGAA CCn1ccc(C(=O)Nc2c(C)cc(C)cc2C)n1 999967 FZNVWQMQHXYLGU-UHFFFAOYSA-N 257.337 3.081 0 50 CGAA COc1ccc([C@@H]2C[C@@H]2C(=O)c2ccccn2)cc1 5527071 SNKCTYVWANLSOA-KBPBESRZSA-N 253.301 3.077 0 50 CGAA O=C(O)c1sc2ccccc2c1CN1CCCC1 36928940 MHFOEDVIUUFKCW-UHFFFAOYSA-N 261.346 3.195 0 50 CGAA CCCC[C@H]1C=CCN1C(=O)c1oc(CC)nc1C 215522767 XEIZPIVTAAKDEC-LBPRGKRZSA-N 262.353 3.116 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2cc(C(C)(C)C)n[nH]2)on1 216177885 HMBPHYBFXBRHIR-CYBMUJFWSA-N 288.395 3.341 0 50 CGAA O=C(NN1CCCCC1)[C@@H]1CC[C@H]2CCCC[C@@H]2C1 128605759 ACNIAUVWSBSLNP-RBSFLKMASA-N 264.413 3.110 0 50 CGAA O=C(O)c1csc2c1CCN(Cc1ccccc1)C2 128597153 UKIANRNNMDZTRD-UHFFFAOYSA-N 273.357 3.005 0 50 CGAA Cc1ccccc1[C@H]1CCCN(C(=O)Cc2cccnc2)C1 77408389 LGZXCLAGPYAHBF-KRWDZBQOSA-N 294.398 3.339 0 50 CGAA CCc1ccc(CN(C)CC[C@@H](O)c2ccccc2)nc1 216135872 SYFDFYFZEKPDPL-GOSISDBHSA-N 284.403 3.200 0 50 CGAA Cc1noc(C)c1CN(C)C(=O)N[C@@H](C)C1=CCCCC1 426563053 OWCPQKRUQBCPKK-NSHDSACASA-N 291.395 3.322 0 50 CGAA C[C@@H]1CN(C(=O)c2cc(Cl)cn2C)c2ccccc2O1 264752621 MMBKEPNOJLDMCS-SNVBAGLBSA-N 290.750 3.106 0 50 CGAA CC1(C)CN(C(=O)c2cccc(O)n2)C[C@H]1c1ccccc1 336381086 KOPZLQCJNNQUKH-AWEZNQCLSA-N 296.370 3.053 0 50 CGAA Cc1nc(C2CCN(CCCc3ccccc3)CC2)no1 97546461 KAKNOQHIPZBQHI-UHFFFAOYSA-N 285.391 3.190 0 50 CGAA CC(C)c1noc(-c2ccc(-c3cc[nH]n3)cc2)n1 95368630 DFTKNODCQJBPLA-UHFFFAOYSA-N 254.293 3.250 0 50 CGAA OCCCN1CCCC(c2ccccc2)(c2ccccc2)C1 91860506 JKHBIXLFHHREGG-UHFFFAOYSA-N 295.426 3.451 0 50 CGAA COCC1(C(=O)NCc2cccc(-c3ccccc3)c2)CC1 97551288 ICQMTIGNSVMMQS-UHFFFAOYSA-N 295.382 3.396 0 50 CGAA c1ccc(-c2csc(-c3nc([C@@H]4CCOC4)no3)n2)cc1 96149642 IWPZKNZDPANLFQ-LLVKDONJSA-N 299.355 3.364 0 50 CGAA Cc1csc(CN(C)[C@@H](c2ccccn2)C2CC2)n1 252485216 GPDOMHWBLHMQGU-OAHLLOKOSA-N 273.405 3.430 0 50 CGAA C[C@@H]1CC[C@@](C)(NC(=O)c2scnc2Cl)C1 2325810427 KTVUJPRUSMMCRE-RDDDGLTNSA-N 258.774 3.105 0 50 CGAA Cc1nc(N)sc1-c1ccn(-c2cccc(F)c2)n1 299781808 RQMFYTSPTACSBS-UHFFFAOYSA-N 274.324 3.026 0 50 CGAA Cc1onc(NC(=O)N2CC3(CC=CC3)[C@H]2C(C)C)c1C 952832090 GHCUQVGOVKGPOS-CYBMUJFWSA-N 289.379 3.500 0 50 CGAA FC(F)(F)c1cccc(-c2ccc(-n3cnnn3)cc2)c1 1875353900 KEXIUFINGFMMJJ-UHFFFAOYSA-N 290.248 3.348 0 50 CGAA c1cc(OC[C@H]2C[N@@]2CC2CC2)cc(-c2nccs2)c1 1875381603 APJMBIOGMBORGD-RDTXWAMCSA-N 286.400 3.283 0 50 CGAA CC1(C)CC2(C[C@@H]2NC(=O)N[C@@H]2C[C@H]2Cc2ccccc2)C1 1875405227 APQHJUHPCCEQEB-OAGGEKHMSA-N 298.430 3.496 0 50 CGAA C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)O 19517838 VYNVKOASFFETBR-BYPYZUCNSA-N 285.674 3.319 0 50 CGAA c1cnc([C@H]2CCN(Cc3cnc4ccccc4c3)C2)nc1 1560177475 VXOOMGJWVLTDGK-INIZCTEOSA-N 290.370 3.014 0 50 CGAA CCSc1ccccc1NC(=O)[C@H](C)N1CCCC1 952868528 BAGXHEHOYKKPIJ-LBPRGKRZSA-N 278.421 3.221 0 50 CGAA CC[C@H](c1ccc(Cl)cc1)N1CC[C@H](C(=O)O)C1 86789439 UOUHTVKTOYPFSM-WCQYABFASA-N 267.756 3.198 0 50 CGAA C[C@H]1CCC[C@H](C)N(C(=O)NCc2ccc(O)cc2)C1 408252469 QTXIVRQNJCVXHS-STQMWFEESA-N 276.380 3.112 0 50 CGAA CC[C@@H](NCc1ccc(-c2ccc(F)cc2C)o1)C(=O)O 414670905 AAFHXCAOWWGMJW-CQSZACIVSA-N 291.322 3.347 0 50 CGAA c1csc(CCN[C@@H](C2CCC2)[C@@H]2CCOC2)c1 711913658 UTCFCZNFEWNYBW-HIFRSBDPSA-N 265.422 3.085 0 50 CGAA CCCC[C@@H](c1cccnc1)N(C)Cc1noc(C)n1 1506412502 DWDWRWDEPUZWDF-AWEZNQCLSA-N 274.368 3.136 0 50 CGAA Cc1cc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)ccc1F 1529153481 CHKVCRMTVYOEJC-GEEKYZPCSA-N 277.383 3.115 0 50 CGAA CCn1nnc(C)c1CN[C@H](C)c1cc(C)c(F)c(C)c1 1615572109 QULWXSKKCIHMEQ-GFCCVEGCSA-N 290.386 3.213 0 50 CGAA Cc1ccc2ncnc(N3CCC(C(F)(F)F)CC3)c2n1 1857708868 RKQJSJDQBHILHY-UHFFFAOYSA-N 296.296 3.112 0 50 CGAA Cc1cc(C)n(-c2cccc(C(=O)C3CCOCC3)c2)n1 1772818738 XPFMFOBXIRLSQG-UHFFFAOYSA-N 284.359 3.098 0 50 CGAA CCn1ccc2c(C(=O)C3CCOCC3)cccc21 1772808476 RJFUNSXPFMYFSB-UHFFFAOYSA-N 257.333 3.271 0 50 CGAA COC(=O)c1cccc2ccn(C(=O)OC(C)(C)C)c12 12471845 LFIINZZVXMUCCL-UHFFFAOYSA-N 275.304 3.211 0 50 CGAA COCCCNCc1ccc(-c2ccc([C@@H](C)O)cc2)o1 12383712 JGYIIIWQVOCKCF-CYBMUJFWSA-N 289.375 3.126 0 50 CGAA Cc1cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)no1 13326421 KUFJISVQZFPCDS-UHFFFAOYSA-N 285.130 3.471 0 50 CGAA CC(C)c1nc(CNC(=O)c2ncoc2C2CC2)cs1 19113067 LMGHLTXTRSVZEL-UHFFFAOYSA-N 291.376 3.062 0 50 CGAA Cc1ccc([C@H]2CCCN2CCc2cccnc2)o1 242273736 YFNLAGSKNXOMNQ-OAHLLOKOSA-N 256.349 3.363 0 50 CGAA CC(C)=CCC[C@@H](C)N[C@H](CO)Cc1ccccc1 32516071 SUWMUGQDJIMAPG-WBVHZDCISA-N 261.409 3.315 0 50 CGAA CC(=O)[C@H]1CC(c2ccccc2)=NN1c1ccccc1 4188912 DAHHKWQYTTTWDR-QGZVFWFLSA-N 264.328 3.259 0 50 CGAA Cc1cccc(C(=O)NC(=S)Nc2ccccc2)c1 452873 VRLICESMUXZLLY-UHFFFAOYSA-N 270.357 3.122 0 50 CGAA OCC1(NCc2cccc(CC3CCC3)c2)CC=CC1 2325842091 OAGOALYHKPFLNY-UHFFFAOYSA-N 271.404 3.200 0 50 CGAA O=C(Nc1ccccc1)Nc1ccccc1C(=O)O 68783 RQPVXOUSZLDZFI-UHFFFAOYSA-N 256.261 3.029 0 50 CGAA Cc1ccccc1OCc1nc(-c2ccncc2)no1 87903 BMEUFDBYHWSSDT-UHFFFAOYSA-N 267.288 3.019 0 50 CGAA Cc1ccc(-c2csc3nc[nH]c(=O)c23)c(C)c1 98787 GFJWIHBNRAJRJZ-UHFFFAOYSA-N 256.330 3.268 0 50 CGAA CC(=O)Nc1ccc(Cl)cc1OC(F)(F)F 128939 RIYOBXWNWKZLSR-UHFFFAOYSA-N 253.607 3.197 0 50 CGAA O=C(c1ccc2nccnc2c1)N1CCCc2ccccc21 157276 BJUWQJNIYZWWSK-UHFFFAOYSA-N 289.338 3.223 0 50 CGAA COc1ccccc1NC(=O)Cc1ccc(C)cc1 465614 YQDFIRHVFHTEAP-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA biogenic Cc1cc(C)c(OCC(=O)Nc2nccs2)cc1C 470801 XQPPXQHHCJRRFT-UHFFFAOYSA-N 276.361 3.086 0 50 CGAA C[C@@H]1CC[C@H](N2CCN(c3ccccc3F)CC2)C1 757182 MVZYFQAJTIFKAW-KGLIPLIRSA-N 262.372 3.136 0 50 CGAA CCOC(=O)CN(C(=O)c1ccccc1)c1ccccc1C 2485276 VJQLIZMJXZMUQR-UHFFFAOYSA-N 297.354 3.205 0 50 CGAA O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 2488440 LCVZSSKWPJEOMX-UHFFFAOYSA-N 285.730 3.112 0 50 CGAA CC(C)OC[C@H](O)CSCc1ccc(Cl)cc1 2496928 NOUXIYPQTWFLCS-ZDUSSCGKSA-N 274.813 3.359 0 50 CGAA O=C(CN1CCCc2ccccc21)Nc1ccccc1 2883021 PZRMQDCQZAFAKP-UHFFFAOYSA-N 266.344 3.078 0 50 CGAA CC(=O)CC(C)(C)c1c[nH]c2c(C(=O)O)cccc12 3188030 CXQXKCKKXKYRMC-UHFFFAOYSA-N 259.305 3.123 0 50 CGAA Fc1ccccc1-c1nn2c(C(F)(F)F)nnc2s1 4487457 CCKHBLJZRYKIBX-UHFFFAOYSA-N 288.229 3.011 0 50 CGAA Cc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1 6694360 BPIIUHZZWUYMRT-UHFFFAOYSA-N 295.346 3.037 0 50 CGAA CCCn1nnnc1NCc1cccc(Cl)c1Cl 7263453 INOWDZDEKSUUBS-UHFFFAOYSA-N 286.166 3.002 0 50 CGAA CCCCOc1ccc(CN2CCCN(C)CC2)cc1 23281395 XIQKCSOBYQXUEA-UHFFFAOYSA-N 276.424 3.003 0 50 CGAA CCOc1ccc(CNC[C@@H]2CCCO2)cc1Cl 10474463 VWALHGHITFHASY-LBPRGKRZSA-N 269.772 3.007 0 50 CGAA Cc1nc(N2CCC([C@H](C)N(C)C)CC2)ccc1Cl 1506419268 YLSUFAWAUFLHAM-LBPRGKRZSA-N 281.831 3.210 0 50 CGAA CC[C@H](c1cccnc1)n1cc(CCc2ccccc2)nn1 67641958 DKZLBWKADLLDLR-GOSISDBHSA-N 292.386 3.458 0 50 CGAA CCC(=O)Nc1ccc(C)c(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1 129727194 IETDVFSCSMQKNC-IPYPFGDCSA-N 298.386 3.494 0 50 CGAA Cn1ccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n1 36619705 QFWGRLCHKHOAKG-CQSZACIVSA-N 289.766 3.051 0 50 CGAA CC(C)Cn1cc(CN2CCOCc3ccccc32)cn1 356357034 CUXMLSASHRGMLB-UHFFFAOYSA-N 285.391 3.076 0 50 CGAA O=Cc1ccc(COc2ccc(F)c(Cl)c2)o1 373334 KVTYPJATRARWFR-UHFFFAOYSA-N 254.644 3.464 0 50 CGAA O=Cc1cccc(-c2noc(COc3ccccc3)n2)c1 34924928 LYGAWYUALHLDSK-UHFFFAOYSA-N 280.283 3.128 0 50 CGAA O=C(O)CS[C@H]1c2ccccc2C(=O)N1c1ccccc1 4108932 QEXALKMPPNSSHE-INIZCTEOSA-N 299.351 3.163 0 50 CGAA CC[C@H](C)NC(=O)c1cc(-c2ccc(F)cc2)no1 6872554 YTHTZXLRGSLJQK-VIFPVBQESA-N 262.284 3.009 0 50 CGAA COc1ccc(Cl)cc1C(=O)N(C)C1CCSCC1 219450994 LJUJRLGWMFFOGK-UHFFFAOYSA-N 299.823 3.316 0 50 CGAA CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1ccon1 72422747 QACVUNFFHFRBJF-UHFFFAOYSA-N 288.391 3.010 0 50 CGAA c1ccc(-c2ccc(-c3cccc4c3CCNC4)nn2)cc1 71768069 GFKPQNHJAYVZKZ-UHFFFAOYSA-N 287.366 3.456 0 50 CGAA CO[C@@H]1CCCN(Cc2[nH]c3ccccc3c2Cl)C1 215584982 SULXUHBGBDUNFI-LLVKDONJSA-N 278.783 3.432 0 50 CGAA COc1cc2c(Sc3nc(C)co3)ncnc2cc1F 241144919 JUBODESSFVUTLJ-UHFFFAOYSA-N 291.307 3.225 0 50 CGAA O=C(N1CC(c2ccncc2)C1)C12CC3CC(CC(C3)C1)C2 72143525 DALISILMCWGBNO-UHFFFAOYSA-N 296.414 3.224 0 50 CGAA Cc1cnccc1CN(C)Cc1cc(CN(C)C)cs1 215713823 MDYQUIONRMIPLU-UHFFFAOYSA-N 289.448 3.145 0 50 CGAA Cc1[nH]nc(C(C)C)c1-c1ccc2c(c1)OCCO2 426399003 JKFNPVBNFIQUBW-UHFFFAOYSA-N 258.321 3.280 0 50 CGAA Cn1cc(NC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)cn1 292576221 HUKPGKGFSSAKIL-HNNXBMFYSA-N 296.374 3.179 0 50 CGAA CCOC(=O)[C@@H](c1ccccc1C)N1CCCCC1 44124479 VBVKSFPTKAEQMI-OAHLLOKOSA-N 261.365 3.085 0 50 CGAA COc1ccc2c(c1)OC[C@H](Cc1ccc(C(C)=O)cn1)C2 91444717 CHJIMCWDMGHWCX-ZDUSSCGKSA-N 297.354 3.087 0 50 CGAA c1ccc2c(-c3nc([C@H]4CCOC4)no3)cccc2c1 96148545 YMUQWSUMBLSIQD-LBPRGKRZSA-N 266.300 3.394 0 50 CGAA Cc1ccc(C(N)=O)cc1-c1ccc2ncccc2c1 96153562 WPKSYHGMSYKWAF-UHFFFAOYSA-N 262.312 3.309 0 50 CGAA CCn1ccc(CN2CCCC[C@H]2c2ccccn2)n1 244748737 ONHQURODOZEOCG-INIZCTEOSA-N 270.380 3.025 0 50 CGAA CCc1cnc(C)nc1CC[C@H]1COc2ccccc2O1 252480646 CBSZCJDPBAPZFV-AWEZNQCLSA-N 284.359 3.120 0 50 CGAA O=C(N[C@@H]1CC[C@@H]2C[C@H]2C1)C1CCc2ccccc2CC1 627976038 QSYMGTUOBVEWAX-FGTMMUONSA-N 283.415 3.486 0 50 CGAA CC[C@@H](NC(=O)c1cc(C)n(CC)c1C)c1cccnc1 534655980 OFJJTBBFRBBTGK-MRXNPFEDSA-N 285.391 3.401 0 50 CGAA CC[C@H](C)Oc1cccc(CNC(=O)NC2CCC2)c1 534587500 GYXIRMKMNCUQIN-LBPRGKRZSA-N 276.380 3.216 0 50 CGAA Cc1ccsc1C(=O)NCCCC[C@@H]1CCCO1 584899196 XHEKZRADQYOYLM-GFCCVEGCSA-N 267.394 3.136 0 50 CGAA CC(C)(C)OC(=O)C(C)(C)c1ccc(C(=O)O)cc1 675050355 CTWFWIJVFABQCE-UHFFFAOYSA-N 264.321 3.004 0 50 CGAA CC1(C)COc2c(C(=O)N3CC(C4CCC4)C3)cccc21 952845377 FMCLBCDRATWCRO-UHFFFAOYSA-N 285.387 3.229 0 50 CGAA Cc1ccc([C@@H](C)Cc2noc(-c3cncn3C)n2)cc1 1875379424 UULDCXPDRANEGT-LBPRGKRZSA-N 282.347 3.125 0 50 CGAA c1ccc2c(OC[C@H]3C[N@@]3C3CCC3)cccc2c1 1875380625 UKFFNCVETLTLAY-QAPCUYQASA-N 253.345 3.455 0 50 CGAA c1ccc(Oc2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2)nc1 1875381109 KMZAZTNLYHIGKW-MGPUTAFESA-N 296.370 3.347 0 50 CGAA Cc1nc(CNCCn2c(C)cc3ccccc32)n(C)c1C 952988447 PUQMMENTSGTUEG-UHFFFAOYSA-N 296.418 3.090 0 50 CGAA CC(C)CC[C@@H](C)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 244641260 GMJNVAYGMAZLDL-YMGFWAGVSA-N 265.441 3.340 0 50 CGAA CC(F)(F)CC(=O)N1CC[C@@H](Cc2ccccc2)C1 277155046 DLKUFULUFVYUME-ZDUSSCGKSA-N 267.319 3.123 0 50 CGAA Cc1cc(C(=O)N(C)CC[C@H]2CCCO2)c(C)s1 170604601 FBBNRIXUCPVTNZ-GFCCVEGCSA-N 267.394 3.006 0 50 CGAA CN(C(=O)[C@H]1C[C@@]12CCCc1ccccc12)c1cccnc1 170645109 DHBMCPSDSHQJHG-IEBWSBKVSA-N 292.382 3.339 0 50 CGAA CC(C)c1cnc(CNc2cccc(CO)c2)s1 170608715 DUZVWMNTKIMTNZ-UHFFFAOYSA-N 262.378 3.371 0 50 CGAA C[C@H](C(=O)Nc1ccccc1[C@H](O)c1ccccn1)C1CC1 408516508 APDMDRIJMMFPCJ-SJCJKPOMSA-N 296.370 3.148 0 50 CGAA CC(=O)c1cc(F)ccc1N1C[C@H](C)O[C@@H](C2CC2)C1 408524170 YQQKIIMHXGKDJR-MGPLVRAMSA-N 277.339 3.032 0 50 CGAA Cn1cc(NC(=O)C(C)(C)c2ccc(Cl)cc2F)cn1 190217887 ULDRUVCOBJSBAV-UHFFFAOYSA-N 295.745 3.129 0 50 CGAA Cc1ncc(CN[C@H]2C[C@H](c3ccccc3Cl)C2)cn1 645223329 OAPFSVIMCAONBY-HDJSIYSDSA-N 287.794 3.474 0 50 CGAA CC(C)n1cc(NC(=O)c2c[nH]c3ccccc23)cn1 61684377 QXMKQHBNIPALCX-UHFFFAOYSA-N 268.320 3.198 0 50 CGAA CCCSCC(=O)N[C@@H]1CC[C@@H]1c1ccccc1 598303993 DJRPCRIGCPVKAV-ZIAGYGMSSA-N 263.406 3.192 0 50 CGAA O=S(=O)(/C=C/c1ccccc1)Nc1ccc(F)cc1 142801 XMABHOFNENDQOQ-ZHACJKMWSA-N 277.320 3.238 0 50 CGAA COCC(C)(C)CCNC(=O)c1cscc1Cl 832733428 JFMQRJJCVRMGSC-UHFFFAOYSA-N 275.801 3.194 0 50 CGAA COC(C)(C)c1noc([C@@H](F)c2ccccc2)n1 347173754 IYKSRFRHTZIQEB-JTQLQIEISA-N 250.273 3.010 0 50 CGAA COc1ccc([C@H](C)NC(=O)c2cccs2)cc1OC 1056476 PUVMXPUPPFPUEK-JTQLQIEISA-N 291.372 3.256 0 50 CGAA C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 12380538 BGHLAUDOKZOJPQ-CYBMUJFWSA-N 299.345 3.178 0 50 CGAA C[C@@H](Oc1ccc(F)cc1F)C(=O)NCc1ccccc1 12380688 WEXWEURSOAXIMH-LLVKDONJSA-N 291.297 3.049 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(C)cc2)cc1C 13972005 UGAOMZJCHAMOTA-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA NC(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1 14557838 QZGASPTYQHSCHH-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA CCn1cc(Br)c2c([N+](=O)[O-])cccc21 150111817 ZCBJHQPBZUPJOS-UHFFFAOYSA-N 269.098 3.332 0 50 CGAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(Cl)c1 2585853 UDUKZORPLJUWTF-LLVKDONJSA-N 299.754 3.381 0 50 CGAA in-vitro CC[C@@H](C(=O)O)N1CCC(Oc2ccccc2Cl)CC1 263578506 SUGZHJBRPNFDPG-ZDUSSCGKSA-N 297.782 3.046 0 50 CGAA Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1C 446048 DWNLQUKAOOXVAT-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA Cc1cccc(NC(=O)NCCc2ccccc2)c1 4858194 XPNKFUHPZHWLLQ-UHFFFAOYSA-N 254.333 3.359 0 50 CGAA OCc1cccc(NCc2cnc(C3CC3)s2)c1 170606930 MDZBPVUUDQUZMO-UHFFFAOYSA-N 260.362 3.125 0 50 CGAA C[C@@H](c1ccco1)N(C)Cc1ccccc1C(=O)O 570575078 IZRUNEKUBOVACX-NSHDSACASA-N 259.305 3.171 0 50 CGAA Cc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 51608 DQBDJKSHIPETDT-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA Fc1ccc([C@@H](Cn2ccnc2)NC[C@@H]2C=CCC2)cc1 2325761536 RBVBDEUVHHRTQH-RHSMWYFYSA-N 285.366 3.319 0 50 CGAA COc1ccc(CC(=O)Nc2ccc(C)cc2)cc1OC 45338 ZJLSBQBOSJOGPH-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1C 130500 UGTIOJRZPYFQRC-MRXNPFEDSA-N 283.327 3.082 0 50 CGAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1 241421 JLXMGSGTMLEECQ-UHFFFAOYSA-N 281.764 3.449 0 50 CGAA Cc1cc(OCC(=O)Nc2ccncc2)ccc1Cl 355572 JFAFMTSHAJERDC-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA CC[C@]1(C)C[C@@](CC(=O)O)(c2ccc(OC)cc2)CCO1 367115 HLGMPFVKTVGBFG-IAGOWNOFSA-N 292.375 3.387 0 50 CGAA biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1C 379488 QRLBANSJFLJZLJ-UHFFFAOYSA-N 274.364 3.472 0 50 CGAA CCOC(=O)CSc1cc(C)nc2ccccc12 544709 CFFQZXRFKBNHCS-UHFFFAOYSA-N 261.346 3.198 0 50 CGAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 514654 XYDYANSFEKCZOQ-UHFFFAOYSA-N 269.300 3.284 0 50 CGAA CSc1ccc(S(=O)(=O)NC2CCCCCC2)cc1 2875957 PKHKLOLKKZMXKF-UHFFFAOYSA-N 299.461 3.410 0 50 CGAA O=C(NCCSCc1ccco1)Nc1ccccc1 2984608 TVWWSOIFPKTJAS-UHFFFAOYSA-N 276.361 3.335 0 50 CGAA CCCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 4075796 JWGHFVISBXAHBD-UHFFFAOYSA-N 266.366 3.037 0 50 CGAA COc1ccc(Cl)cc1C(=O)Nc1cccc(C)n1 6206594 FCESTLBNTFPRDB-UHFFFAOYSA-N 276.723 3.304 0 50 CGAA Cc1ccc(Br)c(I)c1 57989254 FLOUOTRVXNQGKP-UHFFFAOYSA-N 296.933 3.362 0 50 CGAA COCc1cc(-c2nc3ccccc3n2C)ccc1OC 63884172 PDZCYJHDJCRFQA-UHFFFAOYSA-N 282.343 3.395 0 50 CGAA Cc1cccc(CN(C)[C@H](C)Cc2ncccc2C)n1 65372095 ZEFIQJAOGHDACO-OAHLLOKOSA-N 269.392 3.156 0 50 CGAA CCN(C(=O)[C@H]1CCOC1)c1ccc(C(F)(F)F)cc1 252485646 HAZIRFNEZPVSQG-JTQLQIEISA-N 287.281 3.095 0 50 CGAA Cc1cc(C)n(NC(=O)c2cc3ccccc3s2)c(=O)c1 67821530 DTXSJUIJHNVTPX-UHFFFAOYSA-N 298.367 3.064 0 50 CGAA Cc1ccc(-c2nc(CCc3ccccc3)n[nH]2)cc1O 65427008 NTUCCOVSPGYMRK-UHFFFAOYSA-N 279.343 3.271 0 50 CGAA CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1 33985690 MWKVXOJATACCCH-UHFFFAOYSA-N 295.338 3.270 0 50 CGAA in-vitro CCc1nc(C)cc(NCc2noc(-c3ccccc3)n2)n1 65398070 FARXFJHFOCSXIB-UHFFFAOYSA-N 295.346 3.010 0 50 CGAA CC(C)C1(CNC(=O)c2cnc(O)c3ccccc23)CC1 253536885 JZLOFIPMEKHOEO-UHFFFAOYSA-N 284.359 3.106 0 50 CGAA O=C(OCCCCOC(=O)c1ccccc1)c1ccccc1 4367516 YHOWYTOWCBNTHB-UHFFFAOYSA-N 298.338 3.481 0 50 CGAA biogenic Cc1ccc(NC(=O)[C@H]2CC(c3ccccc3F)=NO2)cc1 6738433 QDKOOQZPOAKYBS-MRXNPFEDSA-N 298.317 3.266 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@@H]2c2cccnc2)nc1C 334561705 OJWRKVMQGSVFCG-MRXNPFEDSA-N 281.359 3.071 0 50 CGAA CCC[C@@]1(CO)CCCN(Cc2cccc(F)c2OC)C1 216528684 LIHYXKXZMZGEKX-QGZVFWFLSA-N 295.398 3.209 0 50 CGAA OC[C@@H]1CCC[C@H](CNCc2cc3ccc(F)cc3[nH]2)C1 342255864 WDINVYDJPJQAQD-QWHCGFSZSA-N 290.382 3.195 0 50 CGAA CCOC(=O)c1ccnc2ccc(Br)cc12 82046807 KEJQXBCGUDOZMU-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2nnc(C(C)C)o2)ccc1F 221177860 XUJGYLFOYXDOHW-SNVBAGLBSA-N 291.326 3.132 0 50 CGAA CC[C@H](NC(=O)c1csc(C(C)C)c1)C1CC(O)C1 220339814 MDGFXYMHXAYKFL-GDKBPFBDSA-N 281.421 3.151 0 50 CGAA Cc1ccc(NC(=O)N2CCSCC2)c2cccnc12 49210098 SUDDQRKYDIVZQJ-UHFFFAOYSA-N 287.388 3.124 0 50 CGAA CCc1ccc(C(=O)N[C@H](CC(C)C)c2cccnc2)[nH]1 426382632 ILQBICAHHAGQSW-MRXNPFEDSA-N 285.391 3.489 0 50 CGAA CCCc1cc(-c2nc([C@@H]3CCOC3)no2)cs1 96150615 BEOHOEPUVYLFMC-SECBINFHSA-N 264.350 3.255 0 50 CGAA O=C(NC1CC1)c1ccccc1CCOCc1ccccc1 91621132 OHXAZRTYWNIVIU-UHFFFAOYSA-N 295.382 3.338 0 50 CGAA Oc1cc(Br)cc(C(F)(F)F)c1F 261494057 OUHGZWFVMPQUMJ-UHFFFAOYSA-N 258.996 3.313 0 50 CGAA COC(=O)[C@@H](C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1 261507829 MPSKMYJWZZSVSY-NSHDSACASA-N 293.363 3.334 0 50 CGAA COc1ncc(-c2ccc(Cl)cc2)cc1C(=O)O 65347573 GVHRUORYEHOBET-UHFFFAOYSA-N 263.680 3.109 0 50 CGAA in-vitro Cc1nc([C@@H]2CCCN2Cc2c(C)nsc2C)[nH]c1C 952881898 HQWWIYQGTXJZPV-AWEZNQCLSA-N 290.436 3.437 0 50 CGAA O=C(Nc1ccc2c(c1)OCC2)N1CC2(CCCC2)C1 1875277618 UYBHDDLXQNNRPL-UHFFFAOYSA-N 272.348 3.029 0 50 CGAA COc1cc(O)nc2cc(-c3c(F)cccc3CO)ccc12 1875324729 LASHJPPHMUTWAZ-UHFFFAOYSA-N 299.301 3.247 0 50 CGAA CC[C@H](Cn1ccnc1)NCc1ccc(OC)c(C)c1C 952973409 CPPNCLGBIRUVOA-MRXNPFEDSA-N 287.407 3.077 0 50 CGAA CC(C)(C)C[C@@H](NCc1cnc[nH]1)c1cccnc1 952970960 WPMGMRGCJANJTN-CQSZACIVSA-N 258.369 3.072 0 50 CGAA Cc1nc(CN(C)Cc2cccc3cnccc23)n(C)c1C 952991841 TXOMXBBOHYPVCQ-UHFFFAOYSA-N 294.402 3.217 0 50 CGAA COc1cccc(C)c1CN1CCC[C@@H](c2ccn(C)n2)C1 896490706 VWYCJJKDCTZLKX-OAHLLOKOSA-N 299.418 3.117 0 50 CGAA O=C(Nc1ccc(Cl)c2cn[nH]c12)[C@H]1C[C@@H]1C(F)F 1775998490 DKYDWZLDGHWUCU-WDSKDSINSA-N 285.681 3.056 0 50 CGAA COc1ncccc1N[C@H]1CCN([C@@H](C)c2ccccc2)C1 170591992 QOQVHAKZOIODLQ-HOCLYGCPSA-N 297.402 3.338 0 50 CGAA COc1cc(Cl)c(Br)c(OC)c1 218057577 IYLOORMUAWJYNW-UHFFFAOYSA-N 251.507 3.120 0 50 CGAA Cc1ncc(-c2ccc(NC(=O)c3cccc(N)c3)cc2)o1 195183745 MOPKVKGTZBHMFT-UHFFFAOYSA-N 293.326 3.485 0 50 CGAA CCOc1ccccc1/C=C1\SC(=O)N(CC)C1=O 1104109 NAPSMIAMXJXDFJ-XFXZXTDPSA-N 277.345 3.142 0 50 CGAA COc1ccccc1-c1cc2ccccc2oc1=O 314443 CJNIJQCABOETDG-UHFFFAOYSA-N 252.269 3.469 0 50 CGAA COc1cccc(CNCc2cccc(OC)c2OC)c1 5721009 YETJNGIYWHZMPF-UHFFFAOYSA-N 287.359 3.002 0 50 CGAA C[C@H](Oc1ccc(F)cc1)C(=O)NC1CCCCCC1 5443377 XQJHWHQXRQLBKR-LBPRGKRZSA-N 279.355 3.432 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)NCc1ccccc1C 16552429 UKQZSCGORYRMDO-KRWDZBQOSA-N 283.371 3.469 0 50 CGAA CCCc1cc(C(=O)NC2CCN(C(C)C)CC2)cs1 16602831 CSSBLDPUIGOJSM-UHFFFAOYSA-N 294.464 3.303 0 50 CGAA Cc1ccc(F)cc1NC(=O)c1cc(-c2ccc[nH]2)n[nH]1 169773399 NGXBUAPJPWKHQM-UHFFFAOYSA-N 284.294 3.105 0 50 CGAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1cc(F)ccc1Cl 1857679848 XXAPHGDTCVWVHA-KBPBESRZSA-N 299.773 3.293 0 50 CGAA Cc1scnc1[C@@H](C)n1ccnc1-c1cccnc1O 1875250793 HTIYHYWISWFXOH-SECBINFHSA-N 286.360 3.025 0 50 CGAA Cc1cc2nnc(S[C@H]3CCCC3(C)C)n2c(C)n1 225638750 UNOBTEDTODUXHZ-NSHDSACASA-N 276.409 3.412 0 50 CGAA CC[C@H](NCc1ccnc(C)c1)c1ccc2c(c1)OCCO2 453295688 RXSNUZPXIIXRGA-INIZCTEOSA-N 298.386 3.402 0 50 CGAA CCOC(=O)C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 253532940 GKBUJPUBSPCDGF-HAQNSBGRSA-N 285.384 3.023 0 50 CGAA in-vitro CC1(C)C[C@@H](O)c2c(OCc3nccs3)cccc2O1 810011105 QQVQKJLTKDTESO-SNVBAGLBSA-N 291.372 3.317 0 50 CGAA Cc1cncc([C@@H](C)Nc2cnn(Cc3cccnc3)c2)c1 1254995816 DCKSZHHHPPAMRI-CQSZACIVSA-N 293.374 3.203 0 50 CGAA Cc1ccccc1[C@@H](C)NC1=NC[C@H]2CC[C@@H](C)CN12 2325864631 UOBJFKDTGJRHFG-BPLDGKMQSA-N 271.408 3.116 0 50 CGAA O=C(c1ccco1)c1coc2ccc(Cl)cc2c1=O 265244 VKHKTVHZEACZPH-UHFFFAOYSA-N 274.659 3.270 0 50 CGAA O=C(NCCc1cccc(Cl)c1)c1cccc(F)c1 375701 QCAFAAYEWJAFMI-UHFFFAOYSA-N 277.726 3.452 0 50 CGAA Cc1ccc2oc(=O)n(CCOc3ccccc3C)c2c1 386017 CAQBXVYDEHLQKG-UHFFFAOYSA-N 283.327 3.290 0 50 CGAA COC(=O)c1ccc(COC(=O)c2cccc(C)c2)cc1 472225 ZWZUUPHKTOWZFZ-UHFFFAOYSA-N 284.311 3.139 0 50 CGAA Cc1ccnc(SCC(=O)Nc2cccc(Cl)c2)n1 574235 YUSQIKVDVLHPOT-UHFFFAOYSA-N 293.779 3.169 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccoc2C)c(C)c1 2532380 FTPWDDFXHHNCRD-UHFFFAOYSA-N 288.372 3.332 0 50 CGAA CO[C@H](C(=O)NC(C(C)C)C(C)C)c1ccccc1 2980881 ICMLXVPRKKSQCC-HNNXBMFYSA-N 263.381 3.171 0 50 CGAA Cc1ccc([S@](=O)N[C@H](C)c2ccccc2)cc1 4566024 KPHMZTBCNBZOCT-FZKQIMNGSA-N 259.374 3.368 0 50 CGAA CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 4842276 SRTSAJXDELVHJX-UHFFFAOYSA-N 267.288 3.157 0 50 CGAA Cc1ccc(COc2ccccc2CNc2ncn[nH]2)cc1 4999795 UEZSMCXWTRWVLZ-UHFFFAOYSA-N 294.358 3.304 0 50 CGAA Clc1ccc(C2=C[C@H](c3ccco3)N3NC=NC3=N2)cc1 100486252 KIIANFDRGBARDY-CYBMUJFWSA-N 298.733 3.233 0 50 CGAA CC(C)[C@H]1C=CCN1C(=O)c1ccccc1N1CCCC1 65406290 VPPZKAMVHFEOLE-MRXNPFEDSA-N 284.403 3.323 0 50 CGAA CO[C@H](C)c1cccc(-c2ccc(CNC(C)=O)cn2)c1 65452667 CRBYSAKOUFLBJH-GFCCVEGCSA-N 284.359 3.092 0 50 CGAA CC(C)N(CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)C1CCC1 230216953 WAIXOCPFCUJNSN-IJEWVQPXSA-N 280.456 3.190 0 50 CGAA Cc1cc(CN(C)C)cc(N[C@@H]2C[C@@H](C)N(C)C[C@H]2C)c1 253370875 XLQWRAZBFROFPJ-IIDMSEBBSA-N 289.467 3.197 0 50 CGAA CCn1cc(C(=O)Nc2ccc(C)c(Cl)c2)cn1 2764170 OJZWQGHJBYILFP-UHFFFAOYSA-N 263.728 3.117 0 50 CGAA CCc1ccc2nc(C)cc(C(=O)N[C@H]3CCCOC3)c2c1 77388807 WKHLFMJGSPGKLE-AWEZNQCLSA-N 298.386 3.014 0 50 CGAA Cc1cc(CN(C)Cc2cc3cc(F)ccc3[nH]2)no1 32519385 XBPWUWWUQDKLSO-UHFFFAOYSA-N 273.311 3.235 0 50 CGAA Cc1csc(N2CCC[C@H](CN3CCCCC3)C2)n1 77341923 VFKHEYRRTLONRB-CQSZACIVSA-N 279.453 3.154 0 50 CGAA Cc1ccc(NC(=O)c2ccc3c(c2)CCC3)cn1 154571130 IWQLZMXTRBYCIY-UHFFFAOYSA-N 252.317 3.131 0 50 CGAA CCN(CC)C(=O)c1cccc(Oc2nccc(C)n2)c1 72437406 ZGNIKLUDVYYDRX-UHFFFAOYSA-N 285.347 3.059 0 50 CGAA C[C@H]1CCCCN1C(=O)c1cccc(CCC(C)(C)O)c1 72475877 IXGPYJRBHUNKNL-AWEZNQCLSA-N 289.419 3.405 0 50 CGAA COc1cc2c(cc1CN(C)CCc1ccccn1)CCC2 215158946 RLDWWHAKGKCHNK-UHFFFAOYSA-N 296.414 3.253 0 50 CGAA CCCCNC(=O)c1ccc(Oc2ccc(C)nn2)cc1 72437490 WDUBIEPLODLVHD-UHFFFAOYSA-N 285.347 3.107 0 50 CGAA CC(C)c1ccoc1C(=O)NCC1(C(=O)O)CCCCC1 263544882 STCUJDFNUJCAPO-UHFFFAOYSA-N 293.363 3.168 0 50 CGAA COC(=O)C12C=CC(c3ccccc31)c1ccccc12 45027700 SENRQBSXEWKLJA-UHFFFAOYSA-N 262.308 3.161 0 50 CGAA CC(C)(C)OC(=O)/C=C/c1ccc(OC(F)F)nc1 224658365 KOVGKRYLVVJEJS-FNORWQNLSA-N 271.263 3.038 0 50 CGAA CCOc1ccc(Cl)cc1-c1ccc(=NC2CC2)[nH]n1 426525806 FADPEZWJXHDQGR-UHFFFAOYSA-N 289.766 3.192 0 50 CGAA COc1ccc(C)nc1-c1cc(OC)c(OC)c(OC)c1 426620258 PFGZXEVBFIADQW-UHFFFAOYSA-N 289.331 3.091 0 50 CGAA COCc1nc(C2(c3ccccc3)CC2)nn1C(C)(C)C 95362060 RXIVPIHURSCPDT-UHFFFAOYSA-N 285.391 3.259 0 50 CGAA C=Cc1ccc(CN2CCC3(CCC(=O)N(C)C3)CC2)cc1 91643809 DQXIDZSMKOAKFV-UHFFFAOYSA-N 298.430 3.164 0 50 CGAA CC(C)C[C@H](CO)N(C)C(=O)c1cccn1C1CCCC1 184569627 YDABSYWZRIIWGH-OAHLLOKOSA-N 292.423 3.082 0 50 CGAA Cc1nc(C)c(CNc2ccc3c(c2)CCCC(=O)N3)o1 628233995 GQJTWAAVNMGKGE-UHFFFAOYSA-N 285.347 3.178 0 50 CGAA CC1(C)CC(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)CC(C)(C)N1 828034504 HYRQPWFRHQWGBP-VHDGCEQUSA-N 292.467 3.238 0 50 CGAA c1cncc(-c2ccc(OC[C@H]3C[N@@]3C3CCC3)cc2)c1 1875379305 PPWBZQFAIPFIEY-XLIONFOSSA-N 280.371 3.364 0 50 CGAA CCN(CC)CCN(C)C1C2CC3CC(C2)CC1C3 19636422 JYZPLVPQGJUSAD-UHFFFAOYSA-N 264.457 3.085 0 50 CGAA Cc1cc(N[C@@H]2CC[C@H](C)C2)cc(N2CCN(C)CC2)c1 170608786 QWLSSTXXUSLTKE-GOEBONIOSA-N 287.451 3.347 0 50 CGAA COc1ccc([C@@H](C)[C@H](C)NC(=O)Cc2ccoc2)cc1 584908727 OBQMXHQEZZDCSO-STQMWFEESA-N 287.359 3.139 0 50 CGAA Cc1noc2cc(NC(=O)[C@@H](C)OCC(C)C)ccc12 585131072 KOWDIYGIKILVCW-LLVKDONJSA-N 276.336 3.136 0 50 CGAA Cc1nnc(CN2CCS[C@H](C)[C@H]2c2ccccc2)o1 225226688 GVNYLNJDWPMDCP-ABAIWWIYSA-N 289.404 3.057 0 50 CGAA CC(C)(C)c1ncn(Cc2ccc(-c3ccccn3)nc2)n1 574442033 RUJNZWOHSLEDOZ-UHFFFAOYSA-N 293.374 3.081 0 50 CGAA CCOc1cccc2s/c(=N/C(=O)c3ccccc3)[nH]c12 432138 KZOYBLMMWSVVPV-UHFFFAOYSA-N 298.367 3.369 0 50 CGAA CC[C@@H]1CCCN(c2cc(-c3nc(C)no3)ccn2)CC1 1529196547 BNXUXRIPJMXBRF-CYBMUJFWSA-N 286.379 3.457 0 50 CGAA C[C@H](CN1CCCC1)C(=O)c1ccc(Cl)cc1 34484337 FKQJPVFJZTTYGN-LLVKDONJSA-N 251.757 3.255 0 50 CGAA C[C@H]1Cc2cc(-n3ccnc3-c3ccncc3)ccc2O1 1772818016 LOAFWQCLGRPJHV-LBPRGKRZSA-N 277.327 3.258 0 50 CGAA CC(=O)Nc1nc2ccccc2n1Cc1ccc(F)cc1 12379778 BODYDELXUNEMBL-UHFFFAOYSA-N 283.306 3.182 0 50 CGAA COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 18847036 HKQYGTCOTHHOMP-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA endogenous,in-man CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1Cc1ccccc1 2523060 LQBXEVOJCOQNTJ-CQSZACIVSA-N 289.375 3.198 0 50 CGAA in-vitro CC(C)=CCC[C@H](C)NCc1cnc(Cl)n1C 848555126 LUUQXMYUROSZTN-NSHDSACASA-N 255.793 3.298 0 50 CGAA O=C(CCc1ccco1)OCc1cnccc1Cl 253424975 NDKFXQJWQGUSHH-UHFFFAOYSA-N 265.696 3.004 0 50 CGAA CC[C@H](NC(=O)CCc1nnc(C2CC2)o1)c1ccccc1 585122365 YKDFFNKHIMVRIC-AWEZNQCLSA-N 299.374 3.147 0 50 CGAA COc1ccc(CCN[C@H]2CCC[C@H](C)C2)cc1OC 4989362 DWGYSHSLCSXWCB-ZFWWWQNUSA-N 277.408 3.415 0 50 CGAA CN(Cc1cscn1)Cc1cccc(C(=O)O)c1Cl 394508675 MKRNOKUVBCSXCG-UHFFFAOYSA-N 296.779 3.127 0 50 CGAA CC(=O)c1c(C(F)(F)F)nn(C(=O)c2ccccc2)c1C 104038 QAPSEDILQQYRIT-UHFFFAOYSA-N 296.248 3.101 0 50 CGAA COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 414140 CIDSUPZEZBWJPL-UHFFFAOYSA-N 280.327 3.358 0 50 CGAA biogenic C[C@H]1CC(CNC(=O)N[C@H]2C3C[C@@H]4C2[C@@H]4C3)C[C@H](C)C1 2325879711 DVUYXWBLUMMBOY-UVZJLHEASA-N 276.424 3.012 0 50 CGAA COCc1cc(Nc2ccc3[nH]cc(C)c3c2)ncn1 2325879999 PMADIXJTAZBGBX-UHFFFAOYSA-N 268.320 3.156 0 50 CGAA CCc1cccc(C)c1NC(=O)[C@@H]1COc2ccccc2O1 130429 PVNAGGKXCYFHLA-INIZCTEOSA-N 297.354 3.336 0 50 CGAA Cc1cc(C)c(S(=O)(=O)N(C)c2ccccc2)c(C)c1 181800 HBYFHURSCVIIAA-UHFFFAOYSA-N 289.400 3.437 0 50 CGAA Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 309912 ZYOUJZMRHKGFLP-UHFFFAOYSA-N 286.400 3.139 0 50 CGAA Cc1ccc(NC(=O)C(=S)NCc2ccccc2)cc1 339232 FYVLKTRINFNXCP-UHFFFAOYSA-N 284.384 3.051 0 50 CGAA COc1ccc(CNC(=O)Nc2ccccc2)cc1OC 408048 VMWUKFBHGAOMES-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA COC[C@@H](C)NC(=O)c1ccccc1Oc1ccccc1 456671 VIPLNIMJWWRCCT-CYBMUJFWSA-N 285.343 3.244 0 50 CGAA CO[C@@H](C(=O)Nc1cccc(F)c1)c1ccccc1 460209 YIFIRDNLFFATRW-CQSZACIVSA-N 259.280 3.152 0 50 CGAA Cc1cccc(OCCOCCN2CCC(C)CC2)c1C 2953119 XLKOHHQMEZLQEC-UHFFFAOYSA-N 291.435 3.431 0 50 CGAA O=C(COc1ccc2c(c1)OCO2)c1c[nH]c2ccccc12 4487284 WRIZJPLTCGFMSL-UHFFFAOYSA-N 295.294 3.158 0 50 CGAA O=C(O)CCC(=O)Nc1ccccc1Cc1ccccc1 6726675 MYCFTIRYMIQNSS-UHFFFAOYSA-N 283.327 3.081 0 50 CGAA COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)cc1 9029018 BRIXOJRROBEATK-LLVKDONJSA-N 283.327 3.271 0 50 CGAA C[C@@H](Oc1cccc(-c2ccccc2Cl)c1)C(N)=O 67723635 OMHRUBZLKRNLHK-SNVBAGLBSA-N 275.735 3.260 0 50 CGAA O[C@@H](c1nc(CCc2ccccc2)n[nH]1)C1CCCCC1 65383195 QCAGIXJORYBGRO-MRXNPFEDSA-N 285.391 3.204 0 50 CGAA CC1(C)[C@H]2CCCC[C@H]2[C@H]1NC[C@@H]1CCc2nccn2C1 328646933 SWVSWNRLIPXDAG-QSJFSLAZSA-N 287.451 3.250 0 50 CGAA CCCCOC(=O)CCCCC(=O)OCCCC 3875751 XTJFFFGAUHQWII-UHFFFAOYSA-N 258.358 3.233 0 50 CGAA biogenic,in-vitro Cc1nc(N2C[C@H](C)[C@@H]2c2ccccc2)c2cc[nH]c2n1 433778236 VNRSFFSXVWVXOQ-XHDPSFHLSA-N 278.359 3.464 0 50 CGAA Cc1ncsc1CCN(C)Cc1ccnc(C(C)C)n1 214983444 RPFQNDZWDAXXJP-UHFFFAOYSA-N 290.436 3.039 0 50 CGAA Cc1scc(C(=O)N2CCC[C@@H](N3CCCC3)C2)c1C 334885473 OUYJQTCXFJKFLT-CQSZACIVSA-N 292.448 3.065 0 50 CGAA CCC[C@@H](Nc1ccc2cc[nH]c2n1)c1nccn1C 72166719 MNJNVMQDBLFPJK-GFCCVEGCSA-N 269.352 3.250 0 50 CGAA COc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](CCCCO)N2 196194506 ZUDQAMIEJMOPIY-JLJPHGGASA-N 291.391 3.120 0 50 CGAA CC(C)N(CCNc1nccc(-c2ccccn2)n1)C(C)C 97744674 BVPKUOCIWYWAJC-UHFFFAOYSA-N 299.422 3.069 0 50 CGAA CCCCn1ccnc1C1CCN(c2ccccn2)CC1 95531440 KKHPCPRMXOWSAJ-UHFFFAOYSA-N 284.407 3.462 0 50 CGAA Cc1ccc2c(c1)SCC(=O)N2Cc1cscn1 95379775 FRMCCXHITGOBSY-UHFFFAOYSA-N 276.386 3.090 0 50 CGAA CNCCOc1cccc(C[C@@H]2COc3ccccc3C2)c1 91745965 KPQFAGRGYWJAJG-INIZCTEOSA-N 297.398 3.079 0 50 CGAA O=C(NCCc1ccccc1)c1ccc(Br)o1 198913 DNHPSFFFALGDEH-UHFFFAOYSA-N 294.148 3.015 0 50 CGAA CCCn1c(-n2nc(C3CC3)nc2C)nc2ccccc21 584884445 SWNXNVRBDBKYPO-UHFFFAOYSA-N 281.363 3.213 0 50 CGAA COc1ccccc1CCC(=O)N1C[C@@H]2CCC[C@H]1C2 584895974 GLJNRRCMKNPCII-HIFRSBDPSA-N 273.376 3.029 0 50 CGAA CCCCn1nc(-c2ccco2)nc1CCSC 670469973 BEJJACNIIJMYPA-UHFFFAOYSA-N 265.382 3.244 0 50 CGAA COc1cc(CN(C)Cc2cnc3ccccc3c2)sn1 952995721 WMPXNLWNOIJBON-UHFFFAOYSA-N 299.399 3.332 0 50 CGAA Fc1ccc(-n2nc(C3CC3)nc2[C@H]2CCCOC2)cc1 1875348513 TZHSBUUHUYAIPZ-LBPRGKRZSA-N 287.338 3.178 0 50 CGAA Cc1cn(C)cc1C(=O)Nc1ccc2[nH]ccc2c1 1875361974 KKZGIVGROJRVQE-UHFFFAOYSA-N 253.305 3.067 0 50 CGAA c1cc(OC[C@@H]2C[N@]2CC2CC2)cc(-c2nccs2)c1 1875381602 APJMBIOGMBORGD-KSSFIOAISA-N 286.400 3.283 0 50 CGAA O=C(N[C@H](c1ccccc1)c1ccc(F)cc1)C12CC1C2 1875361962 JOZHBTMHYLYAOB-BFHRDPOASA-N 281.330 3.441 0 50 CGAA CN(C)C(=O)c1ccc(Oc2nc3cccnc3s2)cc1 1875355034 XWICSTVXHSNGTJ-UHFFFAOYSA-N 299.355 3.185 0 50 CGAA CC1=C(C(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)OCCO1 952980568 XHTZSDHEDGRSGN-JTQLQIEISA-N 295.766 3.138 0 50 CGAA Fc1ccc2c(c1)ncn1nc(C3CCCC3)nc21 170614851 JUDJZIAZNDMFOZ-UHFFFAOYSA-N 256.284 3.074 0 50 CGAA C[C@H](CNCc1cncnc1)c1ccc(C(F)(F)F)cc1 191155606 FQXQJMOHKQHZNM-LLVKDONJSA-N 295.308 3.389 0 50 CGAA Cc1nnsc1COc1ccc(F)c2c1C(=O)C[C@@H]2C 563209142 ATXDMCOSKQKAKL-ZETCQYMHSA-N 292.335 3.255 0 50 CGAA COc1cccc(NC(=O)/C=C/c2ccccc2OC)c1 149625 BKRUEBKRGUHDDK-ZHACJKMWSA-N 283.327 3.356 0 50 CGAA CC1=CC2(CCN(Cc3scnc3C)CC2)OCC1 1704311976 IHVMPTTYBHRYMG-UHFFFAOYSA-N 278.421 3.153 0 50 CGAA COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)c(OC)c1 5611202 XBKLUKODLNWIHT-UHFFFAOYSA-N 297.354 3.445 0 50 CGAA CC1=C[C@@H]2[C@H](C[C@@H]1COC(=O)CN1CCCCC1)C2(C)C 5015368 FMQARPSTZNNDJH-OAGGEKHMSA-N 291.435 3.254 0 50 CGAA Cc1cc(F)ccc1NC(=O)Cc1ccc(F)cc1 5617686 KQGMQPTVKQHGSY-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA CC(C)Oc1cccc(C(=O)N[C@@H](C)c2ccncc2)c1 12382797 OIGWJNVBBNZEAC-ZDUSSCGKSA-N 284.359 3.360 0 50 CGAA FC(F)(F)CCOc1cnccc1Br 169725554 YYTNPNNTIPJUCZ-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA Cc1cccc(CN(C)S(=O)(=O)c2cc(C)oc2C)c1 330681995 NHJAULHSABATAP-UHFFFAOYSA-N 293.388 3.026 0 50 CGAA O=C(NCc1ccccn1)c1cc(Cl)c(O)c(Cl)c1 408526008 DCVSJBDTRWVCMF-UHFFFAOYSA-N 297.141 3.024 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(N)cc2)C1 2553950 SWUANUQBXJNXGP-CYBMUJFWSA-N 276.380 3.383 0 50 CGAA in-vitro CC(C)(C)NC(=O)CSc1nc2ccccc2s1 459522 GMJICOIVMRSNOW-UHFFFAOYSA-N 280.418 3.303 0 50 CGAA O=C(O)c1cccc(-c2ccc3c(c2)CC[C@@H]3O)c1 844203507 DQRAAAOEBMBSCW-HNNXBMFYSA-N 254.285 3.031 0 50 CGAA CCc1nc(COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cs1 844381593 LUEVKFSIYBFYIH-NTZNESFSSA-N 277.389 3.351 0 50 CGAA COc1c(Cl)cccc1-c1noc(COC(C)C)n1 904182217 ZKEWXTJSQYYRDC-UHFFFAOYSA-N 282.727 3.324 0 50 CGAA CCc1ccc(OCC(=O)Nc2ccccc2)cc1 486840 CWTLCFRGBXNQCV-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA COc1ccccc1CN1CCC[C@H]1c1cccnc1 348919296 FJZXOQOLOUIGNM-INIZCTEOSA-N 268.360 3.427 0 50 CGAA Cc1ccc(S(=O)(=O)c2nc(C)sc2Cl)cc1 201796163 VXOADKUQZAIMFJ-UHFFFAOYSA-N 287.793 3.246 0 50 CGAA O=C(Nc1cccnc1)[C@H](c1ccccc1)C1CC1 119762689 CFKDCSGLKHECEJ-OAHLLOKOSA-N 252.317 3.214 0 50 CGAA O=C(COC(=O)[C@H]1C=CCCC1)c1ccc(Cl)cc1 448526 UNPRCAUOZQAALZ-LBPRGKRZSA-N 278.735 3.422 0 50 CGAA O=C(c1nsc(Cl)c1Cl)N1CCCCC1 27675 JPSIKJSWDVFGAW-UHFFFAOYSA-N 265.165 3.076 0 50 CGAA Cc1ccc(C)c(NC(=O)CCC(=O)n2nc(C)cc2C)c1 116471 MIYINIJJGBZWHB-UHFFFAOYSA-N 299.374 3.176 0 50 CGAA CCN(CC)C(=O)Nc1ccc(Br)cc1 152056 HSAGFECTAIXETP-UHFFFAOYSA-N 271.158 3.323 0 50 CGAA C[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@H]2CCCCC2=C2CCCC[C@H]21 192016 YISLHNAYTJSGRG-CFAJVAMVSA-N 292.375 3.469 0 50 CGAA O=C(CCC(=O)c1ccccc1)Nc1ccccc1 344400 DFJJWGIIYISGIS-UHFFFAOYSA-N 253.301 3.288 0 50 CGAA CCC(=O)Nc1ccccc1C(=O)c1ccccc1 387046 PDHKMQNJFRYJPV-UHFFFAOYSA-N 253.301 3.266 0 50 CGAA CC(C)N(C(=O)COc1ccccc1Cl)C(C)C 455283 ZLNBTCZKVBDSEV-UHFFFAOYSA-N 269.772 3.364 0 50 CGAA Cc1ccccc1N1C[C@@H](c2nc3ccccc3[nH]2)CC1=O 529692 LCYKWFXLCTXCGN-ZDUSSCGKSA-N 291.354 3.392 0 50 CGAA CO[C@H]1CCCC[C@@H]1NCCc1ccc(Cl)cc1 758896 BFQCMDCVDDESNJ-GJZGRUSLSA-N 267.800 3.430 0 50 CGAA COC1(c2ccccc2)CCN(c2ccncc2F)CC1 2356138973 TZCDYBSIPDTTKP-UHFFFAOYSA-N 286.350 3.363 0 50 CGAA O=Cc1c(F)cc(Br)cc1Br 2506847 NPIPUNOMXYMQHZ-UHFFFAOYSA-N 281.906 3.163 0 50 CGAA O=C(COc1ccc(Cl)cc1)NCc1cccs1 2630192 CITXJGYRNPUZFK-UHFFFAOYSA-N 281.764 3.097 0 50 CGAA CCCCNC(=O)Nc1cc(C(=O)OC)ccc1Cl 2811935 HBAONNLUGHPCCV-UHFFFAOYSA-N 284.743 3.048 0 50 CGAA CC(C)COc1ccc(Br)cc1C(=O)O 2890993 IRNNDNQWGQNULE-UHFFFAOYSA-N 273.126 3.182 0 50 CGAA CCCCNCCCOc1ccccc1OCC 2931321 KHNWVBMZPILZER-UHFFFAOYSA-N 251.370 3.244 0 50 CGAA O=C(COc1ccccc1)Nc1cccc(Cl)c1 3958640 CZHNETVVDYJJCX-UHFFFAOYSA-N 261.708 3.358 0 50 CGAA Cc1cc(C)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1 4476262 XQODQZMHVYWVDZ-UHFFFAOYSA-N 288.435 3.342 0 50 CGAA CCc1ccccc1NC(=O)CN1CCc2ccccc2C1 7782618 RBZODDSQTKQZTO-UHFFFAOYSA-N 294.398 3.246 0 50 CGAA Cc1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1 8429451 RCYNMJGBRCPBPC-UHFFFAOYSA-N 293.322 3.031 0 50 CGAA Cc1ccccc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 9112270 SYBCVHMFOKYZOV-UHFFFAOYSA-N 294.354 3.140 0 50 CGAA c1coc(CN(Cc2ccsc2)Cc2ncc[nH]2)c1 55307087 JFCWPWLSLMOPOU-UHFFFAOYSA-N 273.361 3.267 0 50 CGAA CC(C)CC(=O)Nc1ccc(NC(=O)C2CCC2)cc1 25755860 OLQNVUGLHUHUIO-UHFFFAOYSA-N 274.364 3.410 0 50 CGAA O=C(CCc1ccccc1F)NCCCOC1CCCC1 61257929 IYOPXPXDPHPHSS-UHFFFAOYSA-N 293.382 3.224 0 50 CGAA CCSC[C@@H](C)NCc1cccc(-n2cccn2)c1 65409117 AWYQLAPEAXGYHH-CYBMUJFWSA-N 275.421 3.104 0 50 CGAA CCc1nnc([C@H](C)N2CC[C@@H](c3ccccc3)C2)o1 229647598 YJYMHOCYEVUDTG-GXTWGEPZSA-N 271.364 3.183 0 50 CGAA c1csc(CN2CCO[C@H](CC3CCCCC3)C2)n1 65385479 BBPXFEKVGZJRQU-CQSZACIVSA-N 280.437 3.314 0 50 CGAA CCc1nc(C)c(CN(C[C@H]2CCCO2)C2CCCC2)o1 428242065 FCGMIPJUQFZLRT-OAHLLOKOSA-N 292.423 3.469 0 50 CGAA Cc1ccc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)nc1 328635086 NDVSQZSVSPJTLU-QGZVFWFLSA-N 296.418 3.329 0 50 CGAA Cc1ncn(-c2ccc(NC(=O)c3ccco3)cc2)c1C 360952126 WVBCDLLVXALVAQ-UHFFFAOYSA-N 281.315 3.334 0 50 CGAA COc1cc(Br)c(F)cc1Br 218958950 JDEOAGFIDNZZEN-UHFFFAOYSA-N 283.922 3.359 0 50 CGAA Clc1cc(Br)ccc1-n1cccn1 218274516 STJCENWHPSVKDV-UHFFFAOYSA-N 257.518 3.288 0 50 CGAA CC1(CC(=O)N2CCC([C@@H]3CCCO3)CC2)CCCC1 377378738 GOBCPZHPOPRXCG-HNNXBMFYSA-N 279.424 3.374 0 50 CGAA Cc1ccccc1OC1CCN(Cc2ccncc2)CC1 72439505 BEYLWGAMTSXSKC-UHFFFAOYSA-N 282.387 3.433 0 50 CGAA COc1ccc(CO[C@H]2CCC[C@]23C=CCO3)cc1 39152888 WKKIJCTYSPEABE-HOTGVXAUSA-N 260.333 3.090 0 50 CGAA O=C(O)c1cc2cc(NC(=O)[C@@H]3CC=CCC3)ccc2o1 263244594 FXJZOPPZGAZAQF-SNVBAGLBSA-N 285.299 3.426 0 50 CGAA C[C@@H](Nc1cccc(Cn2cnnc2)c1)c1cccc(O)c1 242273662 YEVKQNJXFVNGGV-CYBMUJFWSA-N 294.358 3.205 0 50 CGAA CC1(C)C[C@@H](CNC(=O)CCc2ccsc2)CCO1 457155714 KWMSVIFBOZDJJT-ZDUSSCGKSA-N 281.421 3.002 0 50 CGAA CSCC(=O)N1CCC(Oc2ccccc2Cl)CC1 77287293 BKYBKWQOEDUWDI-UHFFFAOYSA-N 299.823 3.073 0 50 CGAA CC[C@H](c1cccc(OC)c1)N(C)Cc1c[nH]cn1 289401118 LAUGPNVAUOJVRA-OAHLLOKOSA-N 259.353 3.001 0 50 CGAA CCc1nc(N2C[C@@H](c3ccccc3)C(C)(C)C2)no1 426501945 XARCSJRXACJPMF-ZDUSSCGKSA-N 271.364 3.262 0 50 CGAA COC(=O)c1ccnc(Oc2ccc(C=O)cc2Cl)c1 83251940 IWZISUIHTDMLCG-UHFFFAOYSA-N 291.690 3.126 0 50 CGAA Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1 37754672 WPHQRFJBWOVJIT-UHFFFAOYSA-N 259.149 3.229 0 50 CGAA COC(=O)c1ccc(-c2ccc(OC)cc2OC)cc1 97757184 NIFQFQNFVUIJEQ-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CCn1cc(NC(=O)N[C@H](C)C2=CCCCC2)c(C)n1 96130276 UEULOPKUSSQBCU-LLVKDONJSA-N 276.384 3.222 0 50 CGAA C[C@@H](c1ccc(Cl)cc1)c1nc(-c2cccnn2)no1 95518681 JWDVFAJEYJDXEO-VIFPVBQESA-N 286.722 3.332 0 50 CGAA CCCc1nc(C(=O)N2CCC[C@H]2C(F)(F)F)cs1 91486233 HRNHSLMAVAXCMJ-VIFPVBQESA-N 292.326 3.263 0 50 CGAA Cc1cccc(N(C)Cc2cc(-c3cnn(C)c3)no2)c1C 184985960 KNGMXLNAWNCMAX-UHFFFAOYSA-N 296.374 3.328 0 50 CGAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCc2sccc2C1 249103925 GOUDOKURUMLLBV-SGMGOOAPSA-N 275.417 3.459 0 50 CGAA Cc1cccc(NC(=O)c2cc3ccccc3nc2N)c1 252495481 ORKSWQWVWIKHOT-UHFFFAOYSA-N 277.327 3.378 0 50 CGAA CCc1nc(C)c(CNC(=O)c2cccc3cc[nH]c23)s1 534665432 QKHGCAFQCRLWMS-UHFFFAOYSA-N 299.399 3.425 0 50 CGAA Cc1cc(NC(=O)NC[C@H]2CCCOC2)ccc1Cl 299757842 KJEXSCZBACUWMK-LLVKDONJSA-N 282.771 3.197 0 50 CGAA C=CC(=O)Nc1ccc(-c2cn3c(n2)CCCC3)cc1 1335317070 SMXTWOGMYXEXKL-UHFFFAOYSA-N 267.332 3.011 0 50 CGAA Cc1n[nH]c(C)c1NC(=O)CSCC1CCCCC1 170654038 FQUFBPLOSBDQPA-UHFFFAOYSA-N 281.425 3.279 0 50 CGAA O=C(NCc1ccc(Cl)cc1)c1conc1C1CC1 280757160 LNWPTIIOYSCLTK-UHFFFAOYSA-N 276.723 3.135 0 50 CGAA C[C@H]1CCCCN(C(=O)Nc2cnc(C3CC3)nc2)C1 187012780 IXLJDBSHUBSWSX-NSHDSACASA-N 274.368 3.008 0 50 CGAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc(CCc2ccoc2)n1 190385112 HAVGITVKUPICMS-JSGCOSHPSA-N 290.363 3.366 0 50 CGAA c1ccc2c(c1)N(Cc1ccncc1)CC21CCOCC1 191619766 IBRMDTQYPYFTHR-UHFFFAOYSA-N 280.371 3.150 0 50 CGAA O=C(OCc1cc(-c2ccco2)on1)[C@@H]1Cc2ccccc21 745377711 NPRHXXHBTZYUQV-CQSZACIVSA-N 295.294 3.318 0 50 CGAA CCc1nccn1C[C@@H](C)N(C)Cc1ccsc1 1506416356 ATPVIFNLIQGFTO-GFCCVEGCSA-N 263.410 3.028 0 50 CGAA O=C(COC(=O)c1ccc(Cl)cc1)c1ccccc1 442841 NVTQPWOXSGWFES-UHFFFAOYSA-N 274.703 3.380 0 50 CGAA COc1cc(Cl)c(Br)nc1Cl 1772574289 AAUMKWWFMDGLBB-UHFFFAOYSA-N 256.914 3.160 0 50 CGAA Cc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1 5139940 AIGUYFAIAIMIAI-UHFFFAOYSA-N 293.374 3.337 0 50 CGAA Cc1ccccc1NC(=O)Nc1ccc2c(c1)OCCO2 5620375 BIIXOJQKYHHGEF-UHFFFAOYSA-N 284.315 3.410 0 50 CGAA Cc1ccccc1C(=O)NCCCN1C[C@@H](C)C[C@H](C)C1 13668460 HBRPFFMUPLRFDX-GJZGRUSLSA-N 288.435 3.093 0 50 CGAA C(=C/c1ccccc1)\CNCc1cccnc1-n1ccnc1 15065064 PWHYZLIKYRAPON-XBXARRHUSA-N 290.370 3.070 0 50 CGAA CC(=O)N1CCc2cc(NC(=O)Oc3ccccc3)ccc21 15108824 HTYBRUVHMWKWKV-UHFFFAOYSA-N 296.326 3.207 0 50 CGAA Cc1cc(C)c(OCCCN2CCOCC2)c(Cl)c1 19770622 ZKIKVXXHZFRTCU-UHFFFAOYSA-N 283.799 3.058 0 50 CGAA C(=C/c1ccccc1)\CN1CCC(C2CCNCC2)CC1 1857682493 QVYNZRSIXXWGBV-QPJJXVBHSA-N 284.447 3.411 0 50 CGAA CCCC[C@@H]1CN(CCn2ccc(C)n2)C[C@H](C(C)C)O1 1857712891 WFPZFDIVOSUQHI-IAGOWNOFSA-N 293.455 3.107 0 50 CGAA Cc1[nH]nc(NC(=O)Cc2cccc(C(F)F)c2)c1C 547733787 NBYYXHTYGMUNFE-UHFFFAOYSA-N 279.290 3.145 0 50 CGAA c1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1 109495071 UZRAEMTZKDLHEC-UHFFFAOYSA-N 281.315 3.194 0 50 CGAA CCc1cc(NC(=O)c2ccc3nccn3c2)ccc1F 340733295 CAKXTJJKINQJQX-UHFFFAOYSA-N 283.306 3.288 0 50 CGAA O=C(O)[C@@H](Cc1ccccc1)NCc1ccc(Cl)cc1 19787848 SAOHCSVJQIAGDD-OAHLLOKOSA-N 289.762 3.126 0 50 CGAA O=C(OCc1ccccc1)c1cc2c([nH]c1=O)CCCCC2 151042462 ZTOMRCOYDIYEED-UHFFFAOYSA-N 297.354 3.001 0 50 CGAA Cc1ccc(CNC(=O)N[C@H]2CCc3ccc(F)cc32)nc1 584228766 NVYKCDAPCCZBBR-INIZCTEOSA-N 299.349 3.016 0 50 CGAA C[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 6314253 NLFAAPHDIKZICO-JTQLQIEISA-N 297.326 3.004 0 50 CGAA NC[C@@H](Nc1ccnc(C(F)(F)F)c1)C1CCCCC1 261825530 UFVRGXZAOSDCND-GFCCVEGCSA-N 287.329 3.420 0 50 CGAA Cc1ccc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 58997 SHJLBPUTXATXRW-HNNXBMFYSA-N 297.379 3.419 0 50 CGAA COc1ccc(NC(=O)c2cc3ccccc3o2)cn1 1422644 VIWLKZMUDIMDKO-UHFFFAOYSA-N 268.272 3.089 0 50 CGAA Cc1ccc(C)c(NC(=O)N=c2cc(C(F)F)n(C)[nH]2)c1 2325763481 VAQYLUIWXWSARX-UHFFFAOYSA-N 294.305 3.040 0 50 CGAA c1ccc(OC[C@H]2CCCN2c2ccccn2)cc1 2325799361 QLGOAJFCBFZGRF-CQSZACIVSA-N 254.333 3.129 0 50 CGAA CC(C)c1cncc(NC(=O)[C@@H](C)c2ccncc2)c1 888237233 XGYKKXHFKUEQBH-LBPRGKRZSA-N 269.348 3.342 0 50 CGAA COc1nscc1-c1noc(CC(C)(C)C2CC2)n1 924143431 LTWJBAJKWDWESG-UHFFFAOYSA-N 279.365 3.180 0 50 CGAA CC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1 55160 VCJLADLRILROEC-UHFFFAOYSA-N 286.356 3.015 0 50 CGAA C[C@H]1Cn2c(nnc2-c2ccccc2Cl)S1 99487 UBAUYSRGHYYMDQ-ZETCQYMHSA-N 251.742 3.093 0 50 CGAA CCOC(=O)c1cccc2c1-c1ccccc1C2=O 134571 CEMGPZFQWAQTAS-UHFFFAOYSA-N 252.269 3.075 0 50 CGAA COc1ccc(CNC(=O)Nc2ccccc2OC)cc1 171428 WDMVXFBXGIYWCI-UHFFFAOYSA-N 286.331 3.026 0 50 CGAA CCOC(=O)c1cc(C)sc1NC(=O)c1ccccc1 546701 XXEINOAXVCSORE-UHFFFAOYSA-N 289.356 3.486 0 50 CGAA CCCCc1cc(=O)oc2cc(OC(C)=O)ccc12 2976673 MFCLBHSIIHUBRA-UHFFFAOYSA-N 260.289 3.061 0 50 CGAA CC(C)(C)OC(=O)c1ccc(Br)cc1 4235226 BFJJYXUCGYOXDM-UHFFFAOYSA-N 257.127 3.404 0 50 CGAA in-vitro Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccn2)c1C 4247801 HDKHDSGPKKQAOX-UHFFFAOYSA-N 290.388 3.116 0 50 CGAA O=C(NCCSc1ccccn1)c1ccccc1Cl 4701641 PHKFUKDJOFTMAY-UHFFFAOYSA-N 292.791 3.257 0 50 CGAA O=C(Nc1cccnc1)c1ccc2ccccc2c1O 4708919 RGHJAJXSXKFTNJ-UHFFFAOYSA-N 264.284 3.193 0 50 CGAA CCOc1ccccc1NC(=O)c1ccc2c(c1)OCCO2 4867791 ZTOIDQBTZODFHH-UHFFFAOYSA-N 299.326 3.109 0 50 CGAA Fc1ccc(N2CCN(C[C@@H]3CC=CCC3)CC2)cc1 6667551 BSMCQFGNFCKUNK-OAHLLOKOSA-N 274.383 3.304 0 50 CGAA Cc1c(Cl)cccc1NC(=O)c1cccc(N)c1 7468059 NAHBYZQXCHDUDH-UHFFFAOYSA-N 260.724 3.483 0 50 CGAA COc1ccc(F)cc1[C@@H](C(=O)O)N1CCCCCCC1 55308659 LJEVHJYLGSUQQV-HNNXBMFYSA-N 295.354 3.226 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)NC1CCCC1 8481202 HVKAZFNEPNZSBJ-OAHLLOKOSA-N 261.365 3.211 0 50 CGAA Cc1ccc(NC(=O)C[C@@H](C)n2nc(C)nc2C)c(C)c1 8714432 IHHYGYRNUKVRNF-GFCCVEGCSA-N 286.379 3.102 0 50 CGAA CS(=O)(=O)c1ccc(-c2cccc3[nH]ccc23)cc1 67805119 QXXVLKFJFZKEMW-UHFFFAOYSA-N 271.341 3.238 0 50 CGAA CN1CCC(CNC(=O)C[C@@H]2CCCCC2(C)C)CC1 121373014 JWTNHZIZJNJZMK-HNNXBMFYSA-N 280.456 3.051 0 50 CGAA Cc1nc(NCC2(O)CCCC2)c2c(C)csc2n1 122106453 FQHKYMRNRGPYMZ-UHFFFAOYSA-N 277.393 3.025 0 50 CGAA Cc1nc(Cl)c(C(=O)NC(C)C)c(C)c1Cl 269526 FHLWPJIQFXPHTF-UHFFFAOYSA-N 261.152 3.143 0 50 CGAA Cc1cc2nc(C(C)C)cc(NCc3c(C)n[nH]c3C)n2n1 72440761 JQIGWGVVMXBAQS-UHFFFAOYSA-N 298.394 3.113 0 50 CGAA Cc1nnc(S)n1-c1cc(Cl)cc(Cl)c1 6402000 BEVUONATXNINAR-UHFFFAOYSA-N 260.149 3.171 0 50 CGAA Cc1cscc1-c1noc([C@@H]2C[C@H]3CC(=O)[C@@H]2C3)n1 333829714 JFFOPPTXNFOKGN-IVZWLZJFSA-N 274.345 3.189 0 50 CGAA FC(F)(F)c1cccc(-c2nnc3n2CCCC3)c1 258396412 URNDACARCGNIBQ-UHFFFAOYSA-N 267.254 3.300 0 50 CGAA CCS(=O)(=O)c1ccccc1N1CCC[C@H](C2CC2)C1 288381534 ZLPZIZGAOCDZIV-AWEZNQCLSA-N 293.432 3.107 0 50 CGAA COc1c(C)cnc(CSC2CCOCC2)c1C 131041449 DBUSBGVCIZCKQU-UHFFFAOYSA-N 267.394 3.119 0 50 CGAA COc1cc(CN(C)[C@H](C)c2ccccn2)ccc1F 216185169 FWLJQPGZIPDFIY-GFCCVEGCSA-N 274.339 3.422 0 50 CGAA O=C(COc1ccc(Cl)c(F)c1)N[C@H]1C[C@H]2CC[C@H]1C2 340561088 NJDZWUAGOQFJMX-BHDSKKPTSA-N 297.757 3.163 0 50 CGAA CC1=CC[C@@]23CCCCC[C@]2(C1)CS(=O)(=O)C3 44143754 BUWAVFMSSBOUBN-KGLIPLIRSA-N 254.395 3.092 0 50 CGAA Fc1ccc(OC2CCN(C[C@H]3CCCOC3)CC2)cc1 336837932 OZSQADUNPQCDLV-CQSZACIVSA-N 293.382 3.096 0 50 CGAA CCOC(=O)C[C@@H]1CCc2sc3ncnc(Cl)c3c21 147325406 VOFLOOBVRMJJBM-ZETCQYMHSA-N 296.779 3.328 0 50 CGAA COc1cccc2c1OC[C@@H](Cc1cnccc1C)C2 95519367 SMVXYWOUXMKEEM-CYBMUJFWSA-N 269.344 3.192 0 50 CGAA C[C@H]1CCC[C@H](C)C1NCC(=O)Nc1ccc(F)cc1F 182955325 FALNEBSWWCHARB-QWRGUYRKSA-N 296.361 3.318 0 50 CGAA CN(Cc1nc2cc(Cl)ccc2[nH]1)C[C@H]1CCCOC1 244758144 OTDNUVJOSUQPBP-LLVKDONJSA-N 293.798 3.075 0 50 CGAA CC(C)Cc1ccc(CN2CCSCC2)s1 821459906 MZJRYQLRIMECAP-UHFFFAOYSA-N 255.452 3.495 0 50 CGAA CCCN(Cc1ccccc1C)C(=O)NCC[C@H](C)OC 670472127 LSDNQXDSYNZLCY-HNNXBMFYSA-N 292.423 3.342 0 50 CGAA CC[C@H](NC(=O)C[C@@H]1CCC(=O)C1)C1CCCCC1 1775997529 GDLSNIFCVBBBMR-DOMZBBRYSA-N 265.397 3.221 0 50 CGAA CNc1ccc(C(=O)N[C@H](C)c2cc(C)cc(C)c2)nc1 1565654432 FEQJXCGQSFICMB-CYBMUJFWSA-N 283.375 3.231 0 50 CGAA O=C(CCc1ccoc1)NC1(Cc2ccccc2)CC1 186264808 VJGKYCAMITYKEE-UHFFFAOYSA-N 269.344 3.104 0 50 CGAA CCOC(=O)C1CCN(C2CCC(CC)CC2)CC1 214162 DMYHHNZUGIUZIC-UHFFFAOYSA-N 267.413 3.230 0 50 CGAA c1csc(-c2ncc(CNc3cnccn3)s2)c1 192151783 HLTLTUFWNABAQD-UHFFFAOYSA-N 274.374 3.274 0 50 CGAA CN(C)C(=O)c1ccc(CNc2ccc(Cl)c(F)c2)[nH]1 193641957 AZCCKPIALICLHL-UHFFFAOYSA-N 295.745 3.121 0 50 CGAA CN(C)Cc1ccc(-c2cscc2CCO)cc1F 665143541 GDIWASWCRUSEQR-UHFFFAOYSA-N 279.380 3.151 0 50 CGAA CCCO[C@H]1CCCN(c2ccc(Cl)c(C)n2)C1 1506395164 CZCLGJLYDVOHFP-LBPRGKRZSA-N 268.788 3.439 0 50 CGAA CC(C)(C)[C@H]1CN(Cc2cnc[nH]2)C[C@@H](c2ccccc2)O1 1529107331 ZADUFPKALDZSFY-DLBZAZTESA-N 299.418 3.398 0 50 CGAA CC(C)[C@H]1CN(Cc2cncnc2)C[C@@H](c2ccccc2)O1 1529172537 NSAQHRPFUSGXLE-MSOLQXFVSA-N 297.402 3.075 0 50 CGAA COc1ccccc1CNCCc1cccc(F)c1 19720686 PHZSUWYEINSOBM-UHFFFAOYSA-N 259.324 3.167 0 50 CGAA CC[C@@H]1CCc2nnc(CCc3ccccc3)n2CC1 1772811338 SYZNRWORJJPTIE-CQSZACIVSA-N 269.392 3.426 0 50 CGAA CCn1ccc2cc(C(=O)C3CCOCC3)ccc21 1772806560 HDUDFXVUBQZVGM-UHFFFAOYSA-N 257.333 3.271 0 50 CGAA C[C@@]12C[C@@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2 1772814674 MZDPGUKVMIPYFV-KDOFPFPSSA-N 282.387 3.359 0 50 CGAA C[C@@H]1CN(Cc2ccccc2Br)C[C@@H](C)O1 23115092 AZHJUFXCJAYGSL-GHMZBOCLSA-N 284.197 3.058 0 50 CGAA Cc1ccc([C@]2(C)N(O)[C@@H](C)C(c3ccccc3)=[N+]2[O-])cc1 15767552 WCXIOQLYGANTRZ-KBXCAEBGSA-N 296.370 3.261 0 50 CGAA Cc1ccccc1NS(=O)(=O)Cc1ccc(F)cc1 16578069 LOLKPHDCORCFTP-UHFFFAOYSA-N 279.336 3.076 0 50 CGAA CC(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1 19323218 WIAQSTPCRRTGRU-UHFFFAOYSA-N 298.430 3.035 0 50 CGAA biogenic CCCc1cnc(C)nc1N[C@H]1CCCc2c1c(C)nn2C 1857711120 IGQQUZUEIHIYKA-AWEZNQCLSA-N 299.422 3.269 0 50 CGAA O=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCCCC2)o1 237979329 IUQFVBNCKNSREA-LBPRGKRZSA-N 291.347 3.163 0 50 CGAA COc1ccc(C2(NCc3cccc(C(=O)O)c3)CC2)cc1 263420096 OOWZTHKUAGYPJX-UHFFFAOYSA-N 297.354 3.172 0 50 CGAA C=CC(=O)N[C@H](C)[C@@H](C)c1ccccc1C(F)(F)F 1262555784 IORGDWURZKVTKV-NXEZZACHSA-N 271.282 3.500 0 50 CGAA CC(C)(C)OC(=O)N1CC=C(c2ccoc2C(=O)O)CC1 1857783381 JILKUQSRLUWODS-UHFFFAOYSA-N 293.319 3.002 0 50 CGAA C[C@@H](Cc1ccoc1)NCC(C)(C)c1ccc(O)cc1 2325807841 XGCGKBYIQIDPJS-ZDUSSCGKSA-N 273.376 3.484 0 50 CGAA COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2O)c1 57882 WOEUTFRCQAFFOM-UHFFFAOYSA-N 298.294 3.183 0 50 CGAA biogenic,in-vitro Cc1cc(C(=O)N[C@H](C)Cc2ccccc2)cc(C)c1N 276803 GKWJNOZKZCZPSL-CQSZACIVSA-N 282.387 3.247 0 50 CGAA COc1ccc(NC(=O)N2[C@H](C)CCC[C@H]2C)cc1 401525 LMNBSPBILAXRPN-VXGBXAGGSA-N 262.353 3.490 0 50 CGAA Cc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C 401740 VSKSTBXHQWXIBI-QWHCGFSZSA-N 275.348 3.133 0 50 CGAA Cc1ccc(SCCC(=O)NCc2ccco2)cc1 555113 HPPXRCIIZYJHQL-UHFFFAOYSA-N 275.373 3.387 0 50 CGAA O=C1c2cccc3cccc(c23)C(=O)N1c1ccncc1 610951 RVLNRXXBXDOIOA-UHFFFAOYSA-N 274.279 3.035 0 50 CGAA Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1 619313 JBQADYSBVYVXNN-UHFFFAOYSA-N 293.417 3.185 0 50 CGAA COc1ccc2c(c1)CC1=C2CC[C@@]2(C)C1=CC[C@@H]2O 1662288 CJHFLVPFZOQVCW-ROUUACIJSA-N 268.356 3.496 0 50 CGAA CC(C)(C)c1cc(C(=O)N2CCc3ccccc32)no1 151601012 XIDSQVAVVPHMIA-UHFFFAOYSA-N 270.332 3.175 0 50 CGAA O=C(Nc1ccccc1F)C(=O)c1c[nH]c2ccccc12 4163203 CCSIMYQQPKDQOG-UHFFFAOYSA-N 282.274 3.128 0 50 CGAA Cc1ccccc1CC(=O)Nc1nc(C)c(C)s1 6698301 LHXPQAGVFXDTLG-UHFFFAOYSA-N 260.362 3.250 0 50 CGAA Cc1noc(C(=O)NCc2ccc(Cl)cc2)c1Cl 6738116 UWEPAZBWUYXGLC-UHFFFAOYSA-N 285.130 3.220 0 50 CGAA Fc1cccc(NC(=S)NCCc2ccccc2)c1 8829734 MAXFUVUCUOOQKX-UHFFFAOYSA-N 274.364 3.355 0 50 CGAA Oc1ccccc1C1=C[C@@H](c2ccccc2)n2ncnc2N1 100702341 ZRGZHXXAKNUKHD-HNNXBMFYSA-N 290.326 3.040 0 50 CGAA O=c1c2ccccc2[nH]c(=S)n1Cc1ccc(F)cc1 100071917 DWAXAKWXZVTJAN-UHFFFAOYSA-N 286.331 3.246 0 50 CGAA CCOC(=O)/C=C/c1ccc(Br)cc1F 118273279 IOEPXDFITGTNSL-GQCTYLIASA-N 273.101 3.165 0 50 CGAA Cc1ccnc(N2CCc3onc(-c4ccccc4)c3C2)n1 67856095 SRJIMYQFMBUEJC-UHFFFAOYSA-N 292.342 3.003 0 50 CGAA COCCC(=O)N1CCC[C@H](CCc2ccccc2F)C1 65372151 ZNPRELIBYRIRIK-CQSZACIVSA-N 293.382 3.033 0 50 CGAA CCC[C@@](C)(O)c1nc(-c2ccccc2Cl)no1 328595594 YWDWGJZTNGHONV-CYBMUJFWSA-N 266.728 3.398 0 50 CGAA Cc1nc(N[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)c2cc[nH]c2n1 328834585 LYVBVPWVFIRELD-MRVWCRGKSA-N 298.390 3.026 0 50 CGAA O=Cc1ccc(COc2ccc(F)cc2Cl)o1 2578428 ZIFBPWJYHBDSAL-UHFFFAOYSA-N 254.644 3.464 0 50 CGAA C1CCC(c2noc(CSc3nnc(C4CC4)[nH]3)n2)C1 155684835 ZRZBHCGXHTWJFG-UHFFFAOYSA-N 291.380 3.015 0 50 CGAA c1cc2occc2c(-c2ccc3c(c2)OCCO3)n1 32516062 DQOOKSXNJINZQB-UHFFFAOYSA-N 253.257 3.266 0 50 CGAA Cn1c([C@@H](C#N)C(=O)c2cccc(F)c2)nc2ccccc21 122695285 VHKDZLRGGJOXOW-ZDUSSCGKSA-N 293.301 3.202 0 50 CGAA COc1ccc2cc(Br)ccc2c1C=O 38534742 FZEXYGLVXBZDPE-UHFFFAOYSA-N 265.106 3.423 0 50 CGAA O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1 77292637 XSNMWAPKHUGZGQ-UHFFFAOYSA-N 291.703 3.038 0 50 CGAA in-vitro CCCC[C@@H](CC)C(=O)N(CCOCC)CCOCC 71771302 HPWAQPOIBXGOMO-OAHLLOKOSA-N 287.444 3.104 0 50 CGAA O=C(c1ccoc1)N1CCCC[C@@H]1c1ccccn1 215833737 AFKIVJQDOIQFJF-CQSZACIVSA-N 256.305 3.042 0 50 CGAA CS[C@H](C)CCN1CCN(Cc2cccc(F)c2)CC1 72133848 GKXUXOVOQLYNSB-CQSZACIVSA-N 296.455 3.085 0 50 CGAA CCc1nc(CN[C@@H](C)c2nc(C(C)(C)C)no2)cs1 174662824 CVWLWHWNNYCMPF-VIFPVBQESA-N 294.424 3.237 0 50 CGAA CS[C@H](C)CCN(Cc1ccncc1)C1CC1 216238900 CZVCPJUZPBVKEX-GFCCVEGCSA-N 250.411 3.188 0 50 CGAA COc1cc(-c2ccnc3[nH]ccc23)cc(OC)c1OC 72421447 KUUUESUFIZUTKO-UHFFFAOYSA-N 284.315 3.256 0 50 CGAA O=S(=O)(/C=C/COc1ccccc1)c1ccccc1 43762125 ZZFIEVARCULTGQ-NTUHNPAUSA-N 274.341 3.053 0 50 CGAA O=C(N[C@@H]1COC2(CCCC2)C1)c1ccc(Cl)s1 220147348 SWMPCDTXLCWTKW-VIFPVBQESA-N 285.796 3.233 0 50 CGAA CC(C)(C(N)=O)c1ccc(Cc2ccc(F)cc2)cc1 82087352 GLFJDUVSZXGSIM-UHFFFAOYSA-N 271.335 3.179 0 50 CGAA Fc1ccc(/C=C/CN2CCO[C@@H](c3cccnc3)C2)cc1 97784741 CYKLPYQVVUUAMN-ZMUQKWFASA-N 298.361 3.307 0 50 CGAA CC[C@H](c1cccnc1)N(C)C(=O)c1nc2ccccc2[nH]1 426552037 PXDJHJFGRPFYLZ-OAHLLOKOSA-N 294.358 3.181 0 50 CGAA COc1ccc(NC(=O)N2CCC(F)(F)CC2)c(F)c1 96179667 DPWXRPZDDFJUFL-UHFFFAOYSA-N 288.269 3.097 0 50 CGAA CCSc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)s1 91643625 ZEAXRJIGYNOBJQ-YGRLFVJLSA-N 299.461 3.093 0 50 CGAA c1coc([C@H]2CCCN2CCn2cnc3ccccc32)c1 243892426 AICNEMHYKRWDHF-MRXNPFEDSA-N 281.359 3.466 0 50 CGAA COc1ccccc1C1CCN(C(=O)c2ccc[nH]2)CC1 244763870 OWWWRZREXFMNLP-UHFFFAOYSA-N 284.359 3.043 0 50 CGAA C[C@H](c1ccc(Cl)cc1)N1CCC[C@@H](c2nnc[nH]2)C1 257365124 OEHZBBYFDTUIEI-DGCLKSJQSA-N 290.798 3.399 0 50 CGAA Cc1nnc(CN(Cc2ccccn2)C2CCCCC2)o1 252497075 PYIJEEOAZUUWOD-UHFFFAOYSA-N 286.379 3.108 0 50 CGAA Cc1nc(-c2scnc2C)n(Cc2ccccc2C)n1 825273276 QTPWOHMFSKSSTB-UHFFFAOYSA-N 284.388 3.375 0 50 CGAA COCc1nc([C@H](c2ccccc2)C2CCCC2)n[nH]1 670467436 DIOJYLVQUGZEIU-OAHLLOKOSA-N 271.364 3.273 0 50 CGAA Cc1cccc2nc(CCN(C)CC[C@@H]3CC3(F)F)[nH]c12 670465625 NNAWNYPQQRFBIP-GFCCVEGCSA-N 293.361 3.391 0 50 CGAA O=C(Cc1ccc(O)cc1)NCCCC1CCCC1 132650360 DTOUGHFITYCZEX-UHFFFAOYSA-N 261.365 3.021 0 50 CGAA COCCC(=O)Nc1cccc(Cl)c1Br 190097471 HZIPTJNVILGSAP-UHFFFAOYSA-N 292.560 3.078 0 50 CGAA COc1ccc(-c2cccc(CC(=O)O)c2)cc1C(C)=O 197380746 PVZYMNQETQGIKN-UHFFFAOYSA-N 284.311 3.192 0 50 CGAA Cc1noc(NC(=O)[C@]2(C)CCCO2)c1-c1ccccc1 1506414329 OMZACYCOSIAHDV-INIZCTEOSA-N 286.331 3.158 0 50 CGAA CN(CCC(C)(C)O)CC1(N2CCCCC2)CCCCC1 1529172415 LKBSLGJAWVGRBO-UHFFFAOYSA-N 296.499 3.268 0 50 CGAA C[C@@H]1[C@H](O)CC[C@]1(C(=O)Nc1ccccc1)c1ccccc1 5528440 BUEPBOCDTKDMQA-LSBZLQRGSA-N 295.382 3.354 0 50 CGAA Cc1ccc(-n2c(S)nnc2-c2ccncc2)c(C)c1 5687726 WNVPQYIAFATMAY-UHFFFAOYSA-N 282.372 3.235 0 50 CGAA COc1ccc(NC(=O)c2ccc(OC)c(C)c2)cc1 13945960 PKBFUJOVWSPLFB-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA Cc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2cccc(Cl)c2)n1 1857719023 BBSVUECRLVTGBS-MELADBBJSA-N 289.766 3.264 0 50 CGAA Cc1ccc(Cn2c([C@@H](C)O)nc3ccccc32)cc1 210247 FFAYDLWHMRPAHE-CYBMUJFWSA-N 266.344 3.446 0 50 CGAA C[C@@H]1CC(C)(C)CC[C@@H]1NCc1noc2c1COCC2 928995254 MLTOBKZDIWWJKY-YPMHNXCESA-N 278.396 3.052 0 50 CGAA O=C(Nc1cccnc1C1CC1)c1ccc2c(c1)CCO2 1119918977 BRRCKNQGVLKMNZ-UHFFFAOYSA-N 280.327 3.146 0 50 CGAA CC(C)c1ccccc1O[C@@H](C)C(=O)N1CCCC1 22530073 XVITYEBCILJERN-ZDUSSCGKSA-N 261.365 3.200 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Br)cn2)cs1 13746818 JVPQPPPPJSFKPM-UHFFFAOYSA-N 297.177 3.466 0 50 CGAA Cc1nc(N2CCCc3ccccc3C2)c2[nH]ccc2n1 2100555328 QZMXRCZLMNJYRB-UHFFFAOYSA-N 278.359 3.219 0 50 CGAA O=C(NCc1conc1C1CCC1)Nc1ccccc1 2325772287 QLWRGUFGZVUVST-UHFFFAOYSA-N 271.320 3.264 0 50 CGAA Cn1ncc2ncc(-c3cncc(C(C)(F)F)c3)cc21 2325862664 BYVRVFGWITYHAG-UHFFFAOYSA-N 274.274 3.142 0 50 CGAA Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1 38430 CPGHLWWGNBBGSF-UHFFFAOYSA-N 288.372 3.025 0 50 CGAA S=C(NCc1cccnc1)Nc1ccc(Cl)cc1 130720 JZCXESAQQOJVCM-UHFFFAOYSA-N 277.780 3.222 0 50 CGAA Nc1cc(C(=O)c2ccc(Cl)c(N)c2)ccc1Cl 235392 KYJFTSJZXHMIEL-UHFFFAOYSA-N 281.142 3.389 0 50 CGAA COc1cccc(NC(=O)Nc2cccc(C)n2)c1 250042 HDQSZPVPZNOZEO-UHFFFAOYSA-N 257.293 3.043 0 50 CGAA Cc1cc(C)c(OCC(=O)NCCc2ccccc2)c(C)c1 302428 VQKOLIKKVHCFEQ-UHFFFAOYSA-N 297.398 3.350 0 50 CGAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCc3ccccc31)CC2=O 352728 XHDIKWYTUJIOND-MOPGFXCFSA-N 297.398 3.361 0 50 CGAA COc1ccccc1-n1c(SC)nc2ccccc2c1=O 379480 KJWSSYBYJZSUPY-UHFFFAOYSA-N 298.367 3.116 0 50 CGAA Cc1ccnc(SCC(=O)Nc2ccc(C)c(C)c2)n1 419468 YWUVXHNYZJCNLR-UHFFFAOYSA-N 287.388 3.133 0 50 CGAA COc1ccc(OCc2nc(-c3ccccc3)no2)cc1 467067 NUWLNMQWRRURCJ-UHFFFAOYSA-N 282.299 3.324 0 50 CGAA COc1ccc(OC)c(NC(=O)c2c(F)cccc2F)c1 469056 JXOMNEOBFNNKQC-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA COc1ccc(CCC(=O)Nc2ccccc2F)cc1 475325 CRTVOMXDOJZWIF-UHFFFAOYSA-N 273.307 3.406 0 50 CGAA CCCCc1ccc(-n2nc3ccc(N)cc3n2)cc1 2476909 SAUDPYSHRXBWGE-UHFFFAOYSA-N 266.348 3.345 0 50 CGAA O=C(O)c1ccc(NC(=O)c2ccc3ccccc3n2)cc1 2566400 GYDKTBBBADIVCA-UHFFFAOYSA-N 292.294 3.185 0 50 CGAA Cc1cc(C)c(N2C(=O)c3ccccc3C2=O)c(C)c1 4615068 BUBIABFANCUFMT-UHFFFAOYSA-N 265.312 3.412 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N2CCCCCC2)cc1 4841400 MVOSOYIRJZDEKJ-UHFFFAOYSA-N 275.348 3.018 0 50 CGAA CCC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1 6050633 JXLLDSWXKBCGFI-UHFFFAOYSA-N 282.343 3.312 0 50 CGAA Cc1ccnc(C[C@H](C)N(C)CCc2ccccc2)c1 55402830 ZLAQSJDIIVJQMY-INIZCTEOSA-N 268.404 3.496 0 50 CGAA Cc1ccc(N2NC3(CCCCCC3)NC2=O)cc1 8813036 XPJYLBHROXNNOE-UHFFFAOYSA-N 259.353 3.080 0 50 CGAA CCOc1c(Cl)cc(CN[C@@H](CC)CO)cc1Cl 10435754 AZZGVGAQLDBKPS-JTQLQIEISA-N 292.206 3.253 0 50 CGAA C=CC(=O)N1CCN(Cc2ccccc2)C2(CCCCC2)C1 863971529 XHYGNSNDYJAYAZ-UHFFFAOYSA-N 298.430 3.220 0 50 CGAA O=C1OC(c2ccccc2)=N/C1=C\c1cccnc1Cl 67006386 SMSVFZSYEFYOTM-XFXZXTDPSA-N 284.702 3.080 0 50 CGAA O=C1C[C@@H](c2ccsc2)c2cc3cn[nH]c3cc2N1 65526141 ZPUNBPKJEDEXOZ-JTQLQIEISA-N 269.329 3.099 0 50 CGAA CC(C)[C@H](c1ccccc1)c1nc(-c2cnccn2)no1 122494724 UEBFFMFDJVUWEF-CQSZACIVSA-N 280.331 3.315 0 50 CGAA c1ccc(-c2nc[nH]c2-c2cccn2-c2ncccn2)cc1 65398030 SCVCUVGWBPWANL-UHFFFAOYSA-N 287.326 3.324 0 50 CGAA O=C(NC1CC1)c1cc(-n2cccc2)ccc1Cl 32100655 FHPXVRCRRCRYAI-UHFFFAOYSA-N 260.724 3.023 0 50 CGAA CCOC(=O)c1cc2ccc(Br)cc2nc1C 32099602 PYRVSBADHBVVGL-UHFFFAOYSA-N 294.148 3.482 0 50 CGAA CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1 2383071 RMOGWMIKYWRTKW-KGLIPLIRSA-N 293.798 3.122 0 50 CGAA biogenic,in-vitro Cn1cc(CN(Cc2ccc3c(ccn3C)c2)C2CC2)cn1 216536624 LHSUYGOLFBQACT-UHFFFAOYSA-N 294.402 3.076 0 50 CGAA Cc1c(N2C(=O)NC3(CCCCC3)C2=O)ccc(F)c1F 334884976 ZLQQXGWFFHRXGR-UHFFFAOYSA-N 294.301 3.032 0 50 CGAA CN1CCC2(CCN(Cc3cc(F)cc(Cl)c3)CC2)C1 216348902 LFGDCDMDRSDOSQ-UHFFFAOYSA-N 296.817 3.397 0 50 CGAA CC[C@@](C)(NC(=O)c1[nH]ccc1C1CC1)c1nccs1 457564752 CORQVJRUWLQMHD-OAHLLOKOSA-N 289.404 3.404 0 50 CGAA COC(=O)c1cccc2c1ccn2C(=O)OC(C)(C)C 40442656 HLGNJZVTHXMEHU-UHFFFAOYSA-N 275.304 3.211 0 50 CGAA O=C(O)c1cc2c(Cl)cc(Br)cc2[nH]1 161044593 LQSMQYHABBEMRJ-UHFFFAOYSA-N 274.501 3.282 0 50 CGAA C[C@H](NC(=O)c1cc[nH]c1C1CCC1)c1cscn1 617822004 FQYPARVLBDPJEL-VIFPVBQESA-N 275.377 3.230 0 50 CGAA c1ccc(N2CCC[C@@H](c3nccn3CC3CC3)C2)nc1 82157058 FTHLSSLMYPTIPI-OAHLLOKOSA-N 282.391 3.072 0 50 CGAA CN(CCC[C@H]1CCCO1)C(=O)c1ccc2cc[nH]c2c1 223644401 VYUODIGZEGMRCO-HNNXBMFYSA-N 286.375 3.199 0 50 CGAA CCCCn1nc(-c2ccco2)nc1Cn1cnc(C)c1C 96140761 SFMXHWDDPDZDEP-UHFFFAOYSA-N 299.378 3.200 0 50 CGAA CCOC(=O)/C=C1\CCN(Cc2ccccc2)CC1(F)F 95698484 SFJGQMQDSLOSHR-GXDHUFHOSA-N 295.329 3.017 0 50 CGAA Cc1cc(CC(=O)N2CCCCC[C@H]2c2ccco2)on1 91391311 AOAAPWKUPQBARD-AWEZNQCLSA-N 288.347 3.262 0 50 CGAA C1=CC(c2nc([C@H]3CCOC3)no2)=Cc2ccccc2O1 96180323 ZNNYOICJZALUSP-ZDUSSCGKSA-N 282.299 3.020 0 50 CGAA CCc1nccc(CN2CCc3ccc(F)cc3[C@H]2C)n1 244626605 FOWZLTLZSOTYGK-GFCCVEGCSA-N 285.366 3.297 0 50 CGAA CCC[C@@H](CNC(=O)c1c(C)cc(F)cc1C)OCC 628339068 DOUZSMXBHGTEMH-AWEZNQCLSA-N 281.371 3.378 0 50 CGAA O=C(NCCCc1nccs1)[C@@H]1CC12CCCCC2 355471891 KZWNJDXJIPZHJU-LBPRGKRZSA-N 278.421 3.162 0 50 CGAA CCCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(C)n1 823031321 PUWOCFPDJHIBNA-KRWDZBQOSA-N 297.402 3.409 0 50 CGAA CO[C@@H](C)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1 824255853 DPYINLXQOVBRKC-NSHDSACASA-N 289.379 3.389 0 50 CGAA CCCC[C@@H](N)C(=O)N(Cc1ccc(C)s1)C1CC1 952977570 KHOBVKWGVCFIJW-CQSZACIVSA-N 280.437 3.065 0 50 CGAA C[C@@H]1Cc2cc(NC(=O)c3cc(C4CC4)no3)ccc2O1 885599669 XDNBUSUWCWVLFG-SECBINFHSA-N 284.315 3.128 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1 858615 JSWIXRIELDTWHR-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA COc1ccc(Cl)cc1NC(=O)CNC1CCCCC1 16578098 XCMPKGIWLBIXBT-UHFFFAOYSA-N 296.798 3.209 0 50 CGAA Cc1nsc(NCCc2c[nH]c3cnc(Cl)cc23)n1 1775987680 RFDKOPUKPIJKIN-UHFFFAOYSA-N 293.783 3.031 0 50 CGAA C[C@H](C[S@](C)=O)Nc1ccnc2cc(Cl)ccc12 168073668 LENFRVWOIHVZDD-DYBLOJMWSA-N 282.796 3.067 0 50 CGAA COc1ccc([C@@H](C)N[C@@H]2C=C[C@H](CO)C2)c2ccccc12 170074676 IJQUOXCPMARBHK-QLFBSQMISA-N 297.398 3.436 0 50 CGAA O=C(O)CN1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 200880036 USLNVDBGRNBIBC-LBPRGKRZSA-N 287.281 3.317 0 50 CGAA CCOC1CC(CN[C@H](C)[C@H](c2ccccc2)N(C)C)C1 585117276 XDJOSRUCEMAXMU-VSVYTNTFSA-N 290.451 3.083 0 50 CGAA O=C(c1ccc(C2CC2)cc1)N1CCC[C@@H]([C@H]2CCNC2)C1 662524111 VFVHVCRIQITQNT-ZWKOTPCHSA-N 298.430 3.026 0 50 CGAA CN(Cc1ccccc1C(=O)O)[C@@H](c1ccccn1)C1CC1 1506401192 YQQGCXBLUBWXKW-QGZVFWFLSA-N 296.370 3.363 0 50 CGAA COc1nccnc1N[C@@H](CC(C)(C)C)c1cccnc1 1529100018 MINRECVOKWLYIK-ZDUSSCGKSA-N 286.379 3.470 0 50 CGAA Cc1noc(C)c1N(C)Cc1cccc(C(=O)O)c1Cl 652416196 NUHVUIHAODSQHE-UHFFFAOYSA-N 294.738 3.279 0 50 CGAA CSCCN=c1[nH]c(-c2ccncc2Cl)cs1 341296971 XQUMORYWCCFLNX-UHFFFAOYSA-N 285.825 3.055 0 50 CGAA Cc1cc(O)cc(C)c1-c1cccc(CC(=O)O)c1 1857723857 ZNAPRJUWTLCTOT-UHFFFAOYSA-N 256.301 3.303 0 50 CGAA C[C@@]12C[C@@H]1CN(C(=O)c1cc3ccccc3s1)C2 1772815675 XUPZDPIGRYJMCX-ABAIWWIYSA-N 257.358 3.383 0 50 CGAA Cc1sc2ccccc2c1CN1C[C@H]2C[C@@H](O)C[C@H]2C1 1775981353 LHGVPYOUCCHJDG-BTTYYORXSA-N 287.428 3.412 0 50 CGAA CCCCOc1ccc(Cc2n[nH]c(=S)n2C)cc1 5825202 HQXQVOMEFXYBIK-UHFFFAOYSA-N 277.393 3.247 0 50 CGAA FC(F)(F)c1nnc2ccc(NC3CCCCCC3)nn12 13104445 MEFABGBDRJWPFM-UHFFFAOYSA-N 299.300 3.278 0 50 CGAA CCCNCc1ccc(OCc2ccc3c(c2)OCO3)cc1 15356899 XDOCICKIOQVSCQ-UHFFFAOYSA-N 299.370 3.494 0 50 CGAA CCCn1ncc(C(=O)Nc2c[nH]c3ccccc23)c1C 19148814 ABLYRIMPSHEPFI-UHFFFAOYSA-N 282.347 3.335 0 50 CGAA CCc1nc2ccccc2n1Cc1noc([C@@H]2C[C@@H]2C)n1 225606375 JHHLEQZDLBJMPV-WDEREUQCSA-N 282.347 3.153 0 50 CGAA Cc1c(C(=O)O)sc2ncnc(N3CCCCCC3)c12 15822783 LHCIIOZEHFCPIS-UHFFFAOYSA-N 291.376 3.078 0 50 CGAA CN(Cc1ccccc1N)C[C@H](O)c1ccc(Cl)cc1 584595970 FXCPNPDEMLIPBM-INIZCTEOSA-N 290.794 3.088 0 50 CGAA CCN(CC)CC(=O)Nc1ccc(C)cc1Br 4272413 HMMVNEPXUMQXDQ-UHFFFAOYSA-N 299.212 3.038 0 50 CGAA CSc1ccccc1Nc1ncc(C)c(N(C)C)n1 2100557054 MBGZDKDHIJGMMG-UHFFFAOYSA-N 274.393 3.317 0 50 CGAA COC(=O)Cc1cc(C)cc2c(=O)cc(-c3ccoc3)oc12 335101 LMMQYWDJYVWGKL-UHFFFAOYSA-N 298.294 3.077 0 50 CGAA O=C(O)C1CC2(CCN(Cc3cccc4cc[nH]c34)CC2)C1 2325787358 VUJYBNHEZIZUKZ-UHFFFAOYSA-N 298.386 3.245 0 50 CGAA Cc1cc(C2CN(C[C@H]3C[C@H]3c3ccc(F)cc3)C2)no1 2325788815 ISMQVIDJZXBLDE-CJNGLKHVSA-N 286.350 3.325 0 50 CGAA c1cc(Oc2ccc(NC[C@H]3C[C@H]4CC[C@H]3O4)cc2)ncn1 2325864046 FLCCMFZHYLZIGW-DAXOMENPSA-N 297.358 3.248 0 50 CGAA CCOc1ccc2nc(SCC(C)=O)sc2c1 291502 IMFIPTZFXQNPLE-UHFFFAOYSA-N 267.375 3.376 0 50 CGAA COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 87011 YVCXWEOHTQHCQS-UHFFFAOYSA-N 272.329 3.182 0 50 CGAA Cc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2 87928 GYIRFGYREKCEGK-UHFFFAOYSA-N 299.326 3.417 0 50 CGAA CCOc1ccc(NC(=O)Cc2ccccc2)cc1 292704 CMEOVZCXWHPSDZ-UHFFFAOYSA-N 255.317 3.267 0 50 CGAA COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1C 302133 YZKPBGXNXRFBNI-UHFFFAOYSA-N 290.290 3.110 0 50 CGAA O=C(Nc1cccc2ccccc12)N[C@H]1CN2CCC1CC2 371485 IKADEPQOPOIEBP-KRWDZBQOSA-N 295.386 3.056 0 50 CGAA COc1ccc(NC(=O)c2cccc(C)c2OC)cc1 450434 ZRXDYSPQZAGEGF-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA C[C@H]1CCCC[C@]12NC(=S)N(c1ccc(Cl)cc1)N2 462357 LXEIIJVOVQZMGD-IINYFYTJSA-N 295.839 3.446 0 50 CGAA CCCCc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 2503596 TYHDHPUAOQCPDZ-UHFFFAOYSA-N 294.376 3.126 0 50 CGAA COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1 2889965 ZUJRILFEGPWBCR-UHFFFAOYSA-N 288.278 3.256 0 50 CGAA Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccn1 6206130 IPDPITKABRQKHN-UHFFFAOYSA-N 290.388 3.314 0 50 CGAA Cc1c(Cl)cccc1NC(=S)NC[C@H]1CCCO1 9187112 RDKUNACJNBQLCZ-SNVBAGLBSA-N 284.812 3.114 0 50 CGAA CCOC(=O)/C=C/c1ccc(F)c(Br)c1 117493204 UHENAOKTIVDSSB-GQCTYLIASA-N 273.101 3.165 0 50 CGAA CCn1cc(NC(=O)N[C@H](C)CC2CCCCC2)cn1 252498887 ROYNOMALCDBAOR-GFCCVEGCSA-N 278.400 3.383 0 50 CGAA Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2ccc[nH]2)C1 121000176 NTBINPRVGDZRDB-KGLIPLIRSA-N 268.360 3.341 0 50 CGAA C/C=C/C[S@@](=O)Cc1ncc(Cl)cc1Cl 121156179 XRAAILLBWLEWKG-FAAWYNLUSA-N 264.177 3.213 0 50 CGAA CN(C/C=C/c1ccco1)Cc1noc(C2CCC2)n1 65382351 VWFAMJQNQGQYBC-XVNBXDOJSA-N 273.336 3.075 0 50 CGAA Nc1c(-c2ccccc2)nnc2c(-c3ccccc3)cnn12 66324776 KEHRXYBHYYBHGR-UHFFFAOYSA-N 287.326 3.041 0 50 CGAA Cc1ccc(C(=O)O)cc1-c1nccc(-c2cccnc2)n1 215980762 NJWWRJRGRLQCKG-UHFFFAOYSA-N 291.310 3.212 0 50 CGAA CS[C@@H]1CCC[C@H](NCc2cc(C(F)(F)F)n[nH]2)C1 440830788 YDXSIHQHKNISMY-WCBMZHEXSA-N 293.358 3.192 0 50 CGAA Cc1cccc(OCCN2CC(c3cccnc3)C2)c1C 72171343 MPFAEFOQVJQMNV-UHFFFAOYSA-N 282.387 3.177 0 50 CGAA CSc1ccccc1CN1CC[C@@H](N2CCCCC2)C1 216487354 PHVSVLDQYBWQGC-MRXNPFEDSA-N 290.476 3.469 0 50 CGAA CC(=O)c1ccc(CN2CC(Oc3ccccc3C)C2)cc1 72141952 FXRBHVDIPOUKIA-UHFFFAOYSA-N 295.382 3.461 0 50 CGAA CCc1csc(N2CCC[C@@H]2c2cccnc2)n1 336409947 MALJRWFTCKMYEZ-CYBMUJFWSA-N 259.378 3.442 0 50 CGAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cnc2ccccc2c1 314485042 MHHZEUVDXMNPQR-KGLIPLIRSA-N 298.342 3.064 0 50 CGAA Cc1cc(N2CCCN(Cc3ccc(C)o3)CC2)ccn1 72143802 NCFVFHWRZFVKKY-UHFFFAOYSA-N 285.391 3.004 0 50 CGAA Cc1c(CC(=O)N(CC2CCC2)c2ccccc2)cnn1C 292923922 WNHJZMKCLKJCRG-UHFFFAOYSA-N 297.402 3.104 0 50 CGAA COc1ncccc1-c1cnc2cccc(F)c2c1 1239858300 PAZHMAZQBBAYKX-UHFFFAOYSA-N 254.264 3.445 0 50 CGAA c1cc(Nc2ncnc3sc4c(c23)CCC4)ccn1 90450369 VUMKKNQXNAGPRJ-UHFFFAOYSA-N 268.345 3.319 0 50 CGAA CCS[C@H](C)c1ncnn1CCc1ccccc1 91894545 UDZLCHGMRHGLAP-GFCCVEGCSA-N 261.394 3.335 0 50 CGAA Cc1ccnn1CCN(Cc1ccc2[nH]ccc2c1)C1CC1 252505435 VRMJKLVCDJFHTO-UHFFFAOYSA-N 294.402 3.337 0 50 CGAA C[C@H](N)c1ccc(Cl)cc1OCC(F)(F)F 601014822 VVELNZAEXQZRIA-LURJTMIESA-N 253.651 3.301 0 50 CGAA C[C@H]1Cc2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc2O1 822512807 IAIBGKDVXJXUNZ-JTQLQIEISA-N 293.326 3.139 0 50 CGAA C[C@@H]1[C@H](c2ccc(F)c(F)c2)CCN1Cc1cc[nH]n1 1875292946 XIBLYMVCZIPBCV-ZWNOBZJWSA-N 277.318 3.066 0 50 CGAA CC(C)c1cc(CN[C@@H](C)c2ccc(F)c(O)c2)on1 1875285445 NKBSAUNQTIURAG-JTQLQIEISA-N 278.327 3.494 0 50 CGAA O=C(Cc1ccc(F)cc1)NC1(C(F)(F)F)CCCC1 1775996647 BNUUIKRTTUKDMN-UHFFFAOYSA-N 289.272 3.360 0 50 CGAA C[C@H]1C[C@@H](c2cccnc2)N(Cc2cccc(O)c2)C1 170606873 DVWLMVVZBFDJHT-GUYCJALGSA-N 268.360 3.370 0 50 CGAA FC(F)[C@H]1CN(Cc2ccccc2C2CC2)CCO1 585080693 JVYYQJHZGDCFBL-CQSZACIVSA-N 267.319 3.030 0 50 CGAA CC(C)(C)C[C@@H]1CCCN1Cc1ccoc1C(=O)O 563278643 LNFLJFVTSZLOGA-LBPRGKRZSA-N 265.353 3.378 0 50 CGAA Oc1ccc2c(c1)[C@H](NCc1cnc(C3CC3)o1)CCC2 569782488 YAINATNDBZRWCP-MRXNPFEDSA-N 284.359 3.425 0 50 CGAA CCc1ccc(CCCC(=O)Nc2cn(C)nc2C)cc1 1529089674 WJBWPLAICCALQK-UHFFFAOYSA-N 285.391 3.252 0 50 CGAA CCN(CC)C(=O)CSc1nc2ccccc2s1 303677 QHYQIZYQIKJQAG-UHFFFAOYSA-N 280.418 3.257 0 50 CGAA Cc1noc([C@H](NCCSC(C)(C)C)C(C)C)n1 252484112 FOYBEUGLVFYZFA-LLVKDONJSA-N 271.430 3.196 0 50 CGAA CC(C)c1ccc(OC/C=C/CN2CCOCC2)cc1 12383032 IIASFBRZHJWVSH-ONEGZZNKSA-N 275.392 3.077 0 50 CGAA COc1ccc(C[C@@H](C)NCCc2ccccc2)cc1OC 12383602 UJBAPIYLPWNPGG-OAHLLOKOSA-N 299.414 3.467 0 50 CGAA CC(=O)c1[nH]c(C)c(-c2nc(-c3cnccc3C)no2)c1C 19788080 WQDKJDDZGKPMPV-UHFFFAOYSA-N 296.330 3.255 0 50 CGAA COc1cnc(-c2ccc3sc(C)nc3c2)nc1 1243935193 UGTNVVHXSRGTCG-UHFFFAOYSA-N 257.318 3.070 0 50 CGAA CCOC(=O)C1CCN(Cc2ccc(CC)cc2)CC1 4690139 QXVZWCVVZBYGDE-UHFFFAOYSA-N 275.392 3.024 0 50 CGAA Clc1cccc(OCc2nc(-c3ccncc3)no2)c1 1426786 JNKBZCUWNVJHRD-UHFFFAOYSA-N 287.706 3.364 0 50 CGAA COc1ccc(CC(=O)Nc2cc(C)ccc2C)cc1 101335 ORNMQSKYZHWIMG-UHFFFAOYSA-N 269.344 3.493 0 50 CGAA biogenic CC(C)Nc1nc(Cl)nc(Nc2ccccc2)n1 291347 GLIWCUXRQXXJHM-UHFFFAOYSA-N 263.732 3.089 0 50 CGAA COc1cc2c(c(OC)c1)[C@H]1CCCC[C@@H]1C(=O)C2 396980 YUQUDMLLQQVQRX-STQMWFEESA-N 260.333 3.103 0 50 CGAA COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1 474371 AWUCUTCJQFHWTG-CABCVRRESA-N 297.354 3.446 0 50 CGAA CCOC(=O)c1ccc(OC(=O)c2ccccc2)cc1 1595992 OYLFFADWNSJZBV-UHFFFAOYSA-N 270.284 3.083 0 50 CGAA CCCCc1cc(=O)oc2c(C)c(OC(C)=O)ccc12 1902769 JSACDJYNCAWGCT-UHFFFAOYSA-N 274.316 3.369 0 50 CGAA CCC(CC)[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 4773010 MLJMTWAVDGSYRT-LSDHHAIUSA-N 286.375 3.244 0 50 CGAA Cc1ccc(CCC(=O)Nc2nnc(C(C)C)s2)o1 4838509 DFXWBHICQRQHDJ-UHFFFAOYSA-N 279.365 3.134 0 50 CGAA Cc1cccc(NC(=O)Nc2ccc(C(N)=O)cc2)c1C 6699285 NKHUXWTZOUOHSH-UHFFFAOYSA-N 283.331 3.046 0 50 CGAA O=S(=O)(Cc1ccccc1)Nc1ccc2c(c1)CCC2 6701291 ZDPOOGORTFXXIU-UHFFFAOYSA-N 287.384 3.117 0 50 CGAA COCc1ccc(C(=O)Nc2ccnn2[C@@H](C)C(C)C)o1 55413496 GWWLDFRZNGLHMM-NSHDSACASA-N 291.351 3.092 0 50 CGAA CC(=O)C(Sc1ccc(Br)cc1)C(C)=O 100659644 IIAVGVCBFINMOC-UHFFFAOYSA-N 287.178 3.088 0 50 CGAA CC(C)Oc1ccccc1CNCCOc1ccccn1 57353369 VHZMULYATRJODD-UHFFFAOYSA-N 286.375 3.037 0 50 CGAA CN(C)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2 306560718 MRKULDNGDDDXRZ-IWDIQUIJSA-N 258.203 3.034 0 50 CGAA CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1 364354 WURBVZBTWMNKQT-CYBMUJFWSA-N 293.754 3.124 0 50 CGAA biogenic,in-vitro Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)[C@@H]1CC12CC2 335194469 RVUSKXNRKIMBFL-UONOGXRCSA-N 287.407 3.270 0 50 CGAA COC[C@H]1CCCCN(CCc2ccc(F)c(F)c2)C1 375116413 VKNRTCWIGJYFIA-AWEZNQCLSA-N 283.362 3.256 0 50 CGAA C[C@@H](C(=O)N1CCc2cc(Cl)ccc21)c1ccccn1 336615877 KYTMKCBWLCYOSM-LLVKDONJSA-N 286.762 3.428 0 50 CGAA CN(Cc1cccc2[nH]ccc12)CC1(CO)CCCC1 215169940 INRYTFUBBFJXAP-UHFFFAOYSA-N 272.392 3.152 0 50 CGAA CCC[C@H](C)CN[C@]1(C)CCCC[C@H]1C(=O)OC 242302420 YSLHUAYHDOFJAK-KCQAQPDRSA-N 255.402 3.134 0 50 CGAA Cc1cc(N2CCO[C@H](C(F)(F)F)C2)nc2ccccc12 71745927 VLBZRPFKWZGXSI-ZDUSSCGKSA-N 296.292 3.311 0 50 CGAA CCc1ccccc1OC1CN(C(=O)c2ccsc2)C1 82121847 UAHKDHMDWCTTPC-UHFFFAOYSA-N 287.384 3.214 0 50 CGAA CCOC(=O)C(=O)c1ccccc1-c1ccccc1 85650755 LKGWFUXSKFUHNY-UHFFFAOYSA-N 254.285 3.099 0 50 CGAA CCO[C@@H](C)C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 225717466 QRABRAPVFYLDSF-IAOVAPTHSA-N 285.387 3.258 0 50 CGAA CC(C)(C)OC(=O)N1CC(C)(C)c2cc(N)ccc21 82318948 JGZBEJFXXUVMNV-UHFFFAOYSA-N 262.353 3.302 0 50 CGAA CN(C(=O)c1cnc(C(C)(C)C)s1)C1CCCC1 193897854 CXAROUVJKNHDGD-UHFFFAOYSA-N 266.410 3.455 0 50 CGAA CC(C)[C@H]1N(C(=O)c2ccnc3ccncc23)CC12CCC2 293981690 XMOGQUPLFAAGMD-MRXNPFEDSA-N 295.386 3.281 0 50 CGAA CC(C)=CCC/C(C)=C/CNC(=O)c1cc(C)nn1C 97655598 WXYBSKPUGAGDNU-UKTHLTGXSA-N 275.396 3.151 0 50 CGAA COc1ccc(C(=O)C(C)(C)NCc2ccccc2)cc1 96027148 YFDQHBDSUBDXAV-UHFFFAOYSA-N 283.371 3.446 0 50 CGAA Oc1cccc(CC[C@@H]2CCCCN2CCc2cn[nH]c2)c1 244716123 LIVPNFDAZIOKHG-KRWDZBQOSA-N 299.418 3.145 0 50 CGAA COc1cccc2c1CCN(C(=O)/C=C/c1ccccc1)C2 182797408 CALZKESTXBGAAA-ZHACJKMWSA-N 293.366 3.293 0 50 CGAA Cc1cc(=NCC[C@H]2CCCOC2)[nH]c2cc(F)ccc12 534659599 ARPZDSSUNHBDTK-CYBMUJFWSA-N 288.366 3.333 0 50 CGAA CCCc1nc(CN(C)c2nc3ccccc3s2)no1 670461411 HTHNPESBBFIDMS-UHFFFAOYSA-N 288.376 3.268 0 50 CGAA COc1cccc(-c2ccc3[nH]cc(CC(=O)O)c3c2)c1 71631625 QVAIVXZPAOBKHG-UHFFFAOYSA-N 281.311 3.471 0 50 CGAA Cc1nccn1-c1cncc([C@]23CCCC[C@@H]2C3)c1 1875304425 KAQDABQOOFNIOX-CJNGLKHVSA-N 253.349 3.407 0 50 CGAA COc1ccc(OC[C@H]2C[N@]2C2CCC2)c2nc(C)ccc12 1875380534 RRQWQGZPZNOMFN-JLTOFOAXSA-N 298.386 3.167 0 50 CGAA CCN(CCN(C)C)C1CCC(C(C)(C)C)CC1 19636087 HIHMKTRJJCAZJH-UHFFFAOYSA-N 254.462 3.475 0 50 CGAA Cc1ccc(C)c2c(C)c(C(=O)NC3(CO)CCC3)oc12 408513743 JNARFOPVVXBOBR-UHFFFAOYSA-N 287.359 3.003 0 50 CGAA CCn1cc([C@H]2CSCCN2CCSC(C)C)cn1 408519061 WKNMRFCWOOXIOQ-CQSZACIVSA-N 299.509 3.135 0 50 CGAA CO[C@H](COc1ccccc1-c1nc[nH]n1)C1CCCC1 663989960 SXOONYMXZGBTQR-OAHLLOKOSA-N 287.363 3.056 0 50 CGAA Cc1nc(NC[C@@]2(C)CC2(F)F)cc(-c2cccnc2)n1 664398269 CBEHTDJRKKDKMT-CQSZACIVSA-N 290.317 3.304 0 50 CGAA CN(CCOc1cccc(Cl)c1)C[C@@H]1CCC[C@H](N)C1 1529151958 ICOLOONGTLSLTA-HIFRSBDPSA-N 296.842 3.168 0 50 CGAA COc1ccc(-c2cc(F)cnc2F)c(OC)c1 1239621536 RCCLOZIRQFIOHG-UHFFFAOYSA-N 251.232 3.044 0 50 CGAA O=C1C[C@@H](c2ccc(-c3ccc(F)cc3)cc2)CN1 1857738406 GVDWQOFFPUSXFF-CQSZACIVSA-N 255.292 3.096 0 50 CGAA O=Cc1c[nH]c2cc(Cl)c(Br)cc12 216004991 ISNMSGBNFQGRLG-UHFFFAOYSA-N 258.502 3.396 0 50 CGAA in-vitro Cc1ccc(NC(=S)Nc2cc(C)n[nH]2)c(Cl)c1 5818233 NLDODTGYBNHKJR-UHFFFAOYSA-N 280.784 3.489 0 50 CGAA CCC(CC)C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 13328809 AJQUGVYUSXEGIL-NSHDSACASA-N 279.380 3.317 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2ncccc2C)c(C)c1 13744508 FESKGDUKTHEHCY-CQSZACIVSA-N 284.359 3.413 0 50 CGAA CCCCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 16602863 YEKFPRHKYZMGNJ-ZIAGYGMSSA-N 275.392 3.279 0 50 CGAA CN(C)[C@@H]1CCCN(c2ccnc3c(F)cc(F)cc23)C1 159224301 NKIRZUOPXVEJJL-GFCCVEGCSA-N 291.345 3.043 0 50 CGAA COc1cnc(C)cc1C(=O)N[C@H]1CCCc2ccccc21 1857695500 MEKVYKSFUFQYLJ-INIZCTEOSA-N 296.370 3.206 0 50 CGAA CCCc1cc(=O)oc2cc(O[C@H](C)C(C)=O)ccc12 82654 RHQWKSMRJRUKQL-LLVKDONJSA-N 274.316 3.102 0 50 CGAA O=C(Nc1ccc(C(=O)O)cc1)OCc1ccccc1 1640978 XRKLFEVNZWRMCT-UHFFFAOYSA-N 271.272 3.134 0 50 CGAA in-vitro CC1(C)CC[C@@H](N2CCN(C(=O)c3ccccc3)CC2)C1 347349103 LQUGYYQNIFXDCV-MRXNPFEDSA-N 286.419 3.023 0 50 CGAA CCc1cc(Cl)cnc1NC(=O)[C@@H]1CCO[C@H]1C1CC1 906080608 VFFIUKMMKPLIDD-OLZOCXBDSA-N 294.782 3.051 0 50 CGAA CCC[C@](C)(NC(=O)c1c(C)cnn1C)c1ccccc1 1119919705 MWIIEAKJMJQSFD-KRWDZBQOSA-N 285.391 3.174 0 50 CGAA CCCCCC[C@H](C)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 239203374 SFVCLPCFWLTRFX-BFHYXJOUSA-N 283.412 3.353 0 50 CGAA CO[C@@H](CN[C@H](C)c1cccc(O)c1)C1CCCC1 658315987 ONGPJCZSGROHHD-WBMJQRKESA-N 263.381 3.248 0 50 CGAA CC(C)(C)[C@@H](CN1CCCC1)OC(=O)c1ccccc1 4653433 HKQWFFZFXVQHBY-OAHLLOKOSA-N 275.392 3.354 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1ccc(F)cc1 101468 PLIOUSVQFCHDJC-UHFFFAOYSA-N 275.279 3.095 0 50 CGAA Fc1ccc(Cn2nnc(-c3ccccc3Cl)n2)cc1 128213 AKFDJOFZDKGOSE-UHFFFAOYSA-N 288.713 3.181 0 50 CGAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc(C)c2)C1 237560 QGQLKOUZWNKRDE-KRWDZBQOSA-N 288.435 3.075 0 50 CGAA C[C@H]1CCCC[C@@H]1n1cnc2cc(C(=O)O)ccc21 257669 CQDSMHFDHHLAIS-GWCFXTLKSA-N 258.321 3.486 0 50 CGAA COc1ccc(NCCC(=O)c2ccc(OC)cc2)cc1 2522038 WYJDYAUWPBPGPZ-UHFFFAOYSA-N 285.343 3.389 0 50 CGAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)CCC(=O)O)cc1 2769960 ABXQLXPCAHMEGS-NWDGAFQWSA-N 277.364 3.242 0 50 CGAA c1ccc(C2(c3c[nH]c(-c4ccco4)n3)CCNCC2)cc1 2356155765 MEDIUEPYRDGHQK-UHFFFAOYSA-N 293.370 3.339 0 50 CGAA Cc1ccccc1C(=O)NCCOc1c(C)cccc1C 2863098 RORLXBSKTLDCOP-UHFFFAOYSA-N 283.371 3.421 0 50 CGAA CC(C)NCCOCCOc1c(Cl)cccc1Cl 2981084 JMDAKFKSIAJCKB-UHFFFAOYSA-N 292.206 3.387 0 50 CGAA O=C(Nc1cccnc1)C12CC3CC(CC(C3)C1)C2 3878969 MGBORZAPXBYLOA-UHFFFAOYSA-N 256.349 3.237 0 50 CGAA c1ccc(Nc2nc(-c3ccncc3)cs2)nc1 6549070 IBMVKBJATBMJLP-UHFFFAOYSA-N 254.318 3.344 0 50 CGAA Cc1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1 6706548 OFZBSRNPRMFMQV-UHFFFAOYSA-N 283.299 3.074 0 50 CGAA Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)O)c12 9738541 OUAYNYPFFGUXKP-UHFFFAOYSA-N 272.235 3.036 0 50 CGAA O=C(c1cccc(O)c1)N1CCC2(Cc3ccccc3C2)C1 328587148 WEXBLVQXFJPUOD-UHFFFAOYSA-N 293.366 3.023 0 50 CGAA Cc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccco1)N2 100800413 IIKUYWSKSIROCV-AWEZNQCLSA-N 278.315 3.236 0 50 CGAA Cc1ccc(F)cc1CC(=O)N(C)Cc1ccncc1C 67713376 XYIHOVAHJZWNSD-UHFFFAOYSA-N 286.350 3.039 0 50 CGAA CON(Cc1ccccc1)Cc1cc2ccccc2c(=O)[nH]1 119824093 ZGPLLDZWGDGORV-UHFFFAOYSA-N 294.354 3.092 0 50 CGAA CCc1nn(C)c(CC)c1CN1CCC[C@@H]1c1cccnc1 348901802 AHQNKQQOLTVRAI-GOSISDBHSA-N 298.434 3.277 0 50 CGAA CC(=O)Nc1cccc(-c2cc(C(=O)O)ccc2C)c1 67805195 FDQDOEYRCJGCLJ-UHFFFAOYSA-N 269.300 3.319 0 50 CGAA CN(C)CCO[C@@H](c1ccccc1)c1ccc(F)cc1 33641196 YKOCMDWBEFLPCK-KRWDZBQOSA-N 273.351 3.493 0 50 CGAA CC(=O)c1cc(Br)ccc1Br 2583728 QFXROJNBTPMHSS-UHFFFAOYSA-N 277.943 3.414 0 50 CGAA CCc1ccccc1NC(=S)NCc1ccco1 5878783 AKPGOYSCSYWNFE-UHFFFAOYSA-N 260.362 3.329 0 50 CGAA CCc1nnc(SCc2ccc(F)cc2)n1CC 6725517 KJZRKHSDEFVASO-UHFFFAOYSA-N 265.357 3.292 0 50 CGAA CCN(Cc1cc(C(C)=O)cn1C)[C@H]1CCOC(C)(C)C1 216198859 FQZJLTVZCHTIGT-HNNXBMFYSA-N 292.423 3.007 0 50 CGAA Cc1cccc2c(C(=O)N[C@@H]3CCOC3(C)C)coc12 335568869 NGDBGWNGRBPTQT-CYBMUJFWSA-N 273.332 3.039 0 50 CGAA C[C@H](Nc1cccc(Cn2cnnc2)c1)c1cccc(O)c1 242273663 YEVKQNJXFVNGGV-ZDUSSCGKSA-N 294.358 3.205 0 50 CGAA O=C1CCc2ccc(NC(=O)N3CCCC34CCC4)cc2N1 335828499 ZRIHHFIUQFFRSS-UHFFFAOYSA-N 299.374 3.122 0 50 CGAA Cc1nc(C)c(C)c(-c2ccc(CN(C)C)cc2)n1 215419082 OETCAKGJCFVPDY-UHFFFAOYSA-N 255.365 3.130 0 50 CGAA Clc1cc(CN2CCC[C@@]3(CCCCO3)C2)ccn1 365700130 GVHOEOBAVRZEOU-HNNXBMFYSA-N 280.799 3.270 0 50 CGAA CC(=O)N[C@H](C)c1ccc(-c2ccnc3c2ccn3C)cc1 72158989 WLDZCOKXNVWBMD-GFCCVEGCSA-N 293.370 3.437 0 50 CGAA CCSc1ccc(C(=O)N2CCOC[C@@H]2CC)s1 77419603 NBCYMFWYBSVCOS-JTQLQIEISA-N 285.434 3.111 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2coc(C(C)C)n2)on1 215744494 KMXGGQBGCCFXFC-CYBMUJFWSA-N 275.352 3.432 0 50 CGAA Fc1ccc(CC[C@@H]2CCCN(Cc3ncc[nH]3)C2)cc1 71765103 NOJAAVJKIBGVNP-HNNXBMFYSA-N 287.382 3.394 0 50 CGAA CSc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C)cc1 43164432 PDAYATZXUZFRMY-BBRMVZONSA-N 276.449 3.077 0 50 CGAA Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2 49925459 BCQTVJKBTWGHCX-UHFFFAOYSA-N 272.392 3.260 0 50 CGAA world CCO[C@@H](C)CN(C)C(=O)Nc1ccc2ncccc2c1 95500443 DWQNWIPPQNDMSC-LBPRGKRZSA-N 287.363 3.124 0 50 CGAA COCc1ccc(-c2nc(C)nn2-c2cccc(F)c2)o1 95370711 QHDYFVNEZKINBU-UHFFFAOYSA-N 287.294 3.121 0 50 CGAA COc1cccc([C@@H]2CCCCN2Cc2cnc[nH]2)c1 97655544 KCCNYYXHOUYPEX-INIZCTEOSA-N 271.364 3.146 0 50 CGAA Cc1ccccc1-n1nc([C@@H]2CCOC2)nc1-c1cc[nH]c1 97117025 XNNIIOWSJUULSI-CQSZACIVSA-N 294.358 3.075 0 50 CGAA CSc1ccccc1CN1CCC[C@@H](CCC(=O)O)C1 97578962 PMFVYTOSRLURNY-ZDUSSCGKSA-N 293.432 3.485 0 50 CGAA CN(CCc1ccccn1)C[C@@H]1CCN(c2ccccc2)C1 244852962 VCSHSPWDGBIPOC-KRWDZBQOSA-N 295.430 3.082 0 50 CGAA CCC[C@H](C(=O)c1ccc2c(c1)OCO2)N(CC)CC 601032718 CUPSLSIMIHCVIA-CYBMUJFWSA-N 277.364 3.109 0 50 CGAA in-vitro CN(Cc1ccccc1-n1cccn1)C(=O)C[C@H]1C=CCC1 584898375 NQXVBXBGUCEDCR-HNNXBMFYSA-N 295.386 3.187 0 50 CGAA COC(=O)c1c(F)cc(Br)c(Cl)c1F 162716117 YAOYAGCLBFNBGZ-UHFFFAOYSA-N 285.471 3.167 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2C(C)C)c(C)n1 886047320 XPJOXYOZKFNSRL-UKRRQHHQSA-N 276.380 3.088 0 50 CGAA C[C@@H]1CN(Cc2cccnc2)[C@@H](c2ccccc2)CO1 247646607 UNMSJKANDGFGAI-RHSMWYFYSA-N 268.360 3.044 0 50 CGAA CCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 19536731 YULNMBFZXTUABF-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA COc1ncc(C)cc1[C@@H]1CCN(C(=O)OC(C)(C)C)C1 39961336 WXAYOKKIYZEPTE-GFCCVEGCSA-N 292.379 3.123 0 50 CGAA in-vitro CCN1CC(=O)N([C@@H](c2ccccc2)C(C)(C)C)C1=O 170592483 BGBSUTODRTUNRK-AWEZNQCLSA-N 274.364 3.058 0 50 CGAA Cc1ccc(CN2CCC[C@@]3(CCC[C@H]3O)C2)cc1 1704300931 BSQBSJMNOIMCNW-SJORKVTESA-N 259.393 3.122 0 50 CGAA O[C@H](c1nc(-c2cccc(F)c2)no1)C1CCCC1 1615613250 GZWZIPNFXYMFRO-LBPRGKRZSA-N 262.284 3.099 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 5262285 PCPLXNXQJXMRAL-UHFFFAOYSA-N 279.336 3.189 0 50 CGAA Cc1cc(Br)c2nc(N)sc2c1C 12930293 IRDFNBXUAHBVNA-UHFFFAOYSA-N 257.156 3.258 0 50 CGAA Cc1ccc(S(=O)(=O)/N=[S@](\C)c2ccccc2)cc1 13154277 XMOIPBDNUQHKJO-SFHVURJKSA-N 293.413 3.175 0 50 CGAA COC(=O)c1ccc(CNc2ccccc2F)cc1 16662620 WRGVHQMDIWXJRS-UHFFFAOYSA-N 259.280 3.224 0 50 CGAA Sc1nnc(-c2cccs2)n1-c1ccccc1 39209 SCZDETZAWGOQLX-UHFFFAOYSA-N 259.359 3.285 0 50 CGAA in-vitro Cc1cccc(-c2nnc([C@H](C)N(C)Cc3ccon3)o2)c1 739929510 CAHQKOKNUDZRIE-LBPRGKRZSA-N 298.346 3.226 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2ccccc2N(C)C)ns1 585130094 HLOQMRXJMAZSMU-LLVKDONJSA-N 289.404 3.009 0 50 CGAA O=C(O)c1cccc(-c2cccc([C@@H](O)C(F)(F)F)n2)c1 844206144 WXKBMIKTQYURNY-GFCCVEGCSA-N 297.232 3.043 0 50 CGAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccnc1 2744696 LWDPGUWUGBXVDR-UHFFFAOYSA-N 288.175 3.029 0 50 CGAA CC(=O)N[C@@H]1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1 543608 DOTFUELAUAWDSW-OAHLLOKOSA-N 297.402 3.330 0 50 CGAA CCCOc1cncc(-c2ccc3nc(C)[nH]c3n2)c1 2325802161 MPVSAZYSSCGDOH-UHFFFAOYSA-N 268.320 3.117 0 50 CGAA COC(=O)C1(c2cccc(-c3ccc4cncn4c3)c2)CC1 2325855675 KTOWIQJCKZGZRL-UHFFFAOYSA-N 292.338 3.206 0 50 CGAA O=C1CCNc2ccc(OC(=O)c3ccoc3C3CC3)cc21 2325872169 LAUDKWAKONNWBS-UHFFFAOYSA-N 297.310 3.375 0 50 CGAA COCCN(CC(F)F)C(=O)c1ccccc1C(C)C 857583149 AOPQHMNXSYQSNH-UHFFFAOYSA-N 285.334 3.164 0 50 CGAA CSc1nc2ccccc2n1C(=O)OCC(C)C 282322 JOOGEZRHIWBRCY-UHFFFAOYSA-N 264.350 3.399 0 50 CGAA COc1ccccc1CNC(=O)c1ccccc1Cl 298913 CLNPIODUHVCQLL-UHFFFAOYSA-N 275.735 3.279 0 50 CGAA COc1cccc(OC)c1C(=O)Nc1ccc(C)cc1 362043 LZQFRCLUWWHTSI-UHFFFAOYSA-N 271.316 3.265 0 50 CGAA CNC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 397846 BEQIZICNMPXUBR-UHFFFAOYSA-N 288.734 3.322 0 50 CGAA CCCC(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 400479 POCIJPUWTTXRSU-UHFFFAOYSA-N 275.135 3.442 0 50 CGAA CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1C 450539 LRXCXSZORFJHRI-UHFFFAOYSA-N 265.316 3.497 0 50 CGAA COc1ccc(C2(C(=O)NC(C)(C)C)CCCC2)cc1 613417 OCGDXLGOKKNNAB-UHFFFAOYSA-N 275.392 3.422 0 50 CGAA CCOC(=O)c1cc(C(C)=O)n2ccc3ccccc3c12 968515 XZERMIVBXPBKGN-UHFFFAOYSA-N 281.311 3.472 0 50 CGAA COC(=O)Cc1ccc(OCc2ccccc2)cc1C 2244159 LGLSBOAKCKFRKY-UHFFFAOYSA-N 270.328 3.290 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccoc2)c(C)c1 2532373 XMDUBTVENIIYAE-UHFFFAOYSA-N 274.345 3.023 0 50 CGAA CCN(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 3001628 JLCZYNATQFFIQI-UHFFFAOYSA-N 294.354 3.333 0 50 CGAA aggregator O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nncs1 4750022 IEWCFCPGFOEJCY-UHFFFAOYSA-N 295.367 3.386 0 50 CGAA CCc1ccc(C(=O)N(CC)Cc2ccncc2)cc1 6715642 XACWZCXJBGIQTQ-UHFFFAOYSA-N 268.360 3.306 0 50 CGAA Cc1cccc(NC(=O)Cn2ccc3ccc(F)cc32)n1 20718199 YMVRYIHTNXQSPS-UHFFFAOYSA-N 283.306 3.123 0 50 CGAA Cc1c(Cl)nnc(Cc2ccc(F)cc2)c1C 117238550 XBAPZSMBPOMSAO-UHFFFAOYSA-N 250.704 3.477 0 50 CGAA COc1cc(NC(=O)Nc2ccnc(C)c2)cc(OC)c1 119903556 WZNJVEUGVDKLED-UHFFFAOYSA-N 287.319 3.051 0 50 CGAA Cc1cc(C)c(C(N)=O)c(-c2cnc3ccccc3c2)n1 65385486 ULFFFFPSOZLHCN-UHFFFAOYSA-N 277.327 3.013 0 50 CGAA CC[C@@H](c1ccc(F)cc1F)N1CCC[C@@H](NC(C)=O)C1 229733574 VDLSCSWLRQPZCE-CJNGLKHVSA-N 296.361 3.016 0 50 CGAA C[C@@H]1CN(C(=O)c2cc(-c3ccco3)[nH]n2)c2ccccc21 122235833 GUVDEBQYZLFNCP-LLVKDONJSA-N 293.326 3.434 0 50 CGAA c1ccc2ncc(C[C@@H]3CC[C@H](CN4CCCC4)O3)cc2c1 67676139 XHSFJPYWNYRCDM-ZWKOTPCHSA-N 296.414 3.421 0 50 CGAA CN1CCC2(CC1)O[C@@H](c1ccccc1)[C@@H]1CCCCN12 71771844 XFHQYXRJUICKLQ-IRXDYDNUSA-N 286.419 3.034 0 50 CGAA Cc1ncc(-c2ccc([C@@H](C)N(C)C)cc2)nc1C 215315068 CRYGAYYMUJHIAZ-CYBMUJFWSA-N 255.365 3.383 0 50 CGAA O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCC[C@H](c2nccs2)C1 242302292 YRDSBYQUJMEBGJ-XUXIUFHCSA-N 288.416 3.061 0 50 CGAA CC(C)(C)OC(=O)Nc1ccc(-c2cc(N)[nH]n2)cc1 258669324 RCONOSRGEQSAKL-UHFFFAOYSA-N 274.324 3.006 0 50 CGAA COCCC[C@H]1CCCN(C(=O)c2cc(F)ccc2C)C1 82091425 HYVDSAZSEDUGLH-CQSZACIVSA-N 293.382 3.413 0 50 CGAA CCN(Cc1ccc2cn[nH]c2c1)[C@@H]1CCOC(C)(C)C1 291526252 JRKVYDHFEPZFRC-OAHLLOKOSA-N 287.407 3.342 0 50 CGAA CC(C)Nc1nc(C(=O)NCc2ccc(F)cc2)cs1 40288332 XVAOJEJFKVPKBD-UHFFFAOYSA-N 293.367 3.033 0 50 CGAA Cc1ccc([C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 239009596 AXJFULNYXQQQDG-NWANDNLSSA-N 269.344 3.007 0 50 CGAA Cc1nc(C(C)C)sc1-c1nc([C@H]2CCOC2)no1 96166697 JFUVELLZCMJGNP-VIFPVBQESA-N 279.365 3.129 0 50 CGAA CCCCn1nc(-c2ccco2)nc1CCCc1cn[nH]c1 96139789 AYJVEJRYVPHTGK-UHFFFAOYSA-N 299.378 3.237 0 50 CGAA COc1ccccc1C1CCN(CCCCCCO)CC1 96026598 CMHQCLBGJOFNIS-UHFFFAOYSA-N 291.435 3.427 0 50 CGAA O=c1ccc2ccccc2n1CCCC(F)(F)F 95372573 XPHPOIORHAKZPN-UHFFFAOYSA-N 255.239 3.344 0 50 CGAA CC(C)SCC(=O)Nc1cc(C(F)(F)F)ccn1 543739267 SZCJXEMIAPKWHX-UHFFFAOYSA-N 278.299 3.181 0 50 CGAA O=C(C[C@@H]1C=CCC1)NCc1cnc2ccccc2c1 358498559 CTJXAPGNPJTJAW-CYBMUJFWSA-N 266.344 3.207 0 50 CGAA CCO[C@@H](C)c1ccc(-c2cnn(CC(=O)O)c2C)cc1 534631868 HPDYAGGJUBCOPS-LBPRGKRZSA-N 288.347 3.041 0 50 CGAA C[C@@H](CC(C)(C)c1ccccc1)NC(=O)NCCF 281913056 VPJNQTPPZAVDOJ-LBPRGKRZSA-N 266.360 3.012 0 50 CGAA CC(C)[C@@H](NC(=O)CCC(F)(F)F)c1cccnc1 299783273 ZTPKQILPBWRCAR-GFCCVEGCSA-N 274.286 3.237 0 50 CGAA CN(CCC(C)(C)O)Cc1cccc(C(F)(F)F)c1F 670447616 YVPJQYPEBWZZSW-UHFFFAOYSA-N 293.304 3.437 0 50 CGAA Fc1ccc(Br)c2[nH]c3c(c12)COCC3 675077082 XEAYFIFONDAZHK-UHFFFAOYSA-N 270.101 3.142 0 50 CGAA CC[C@@H](Cc1ccc(C)cc1)NC(=O)N1CCCC1 1875261088 KBCIIRBSRMLZHG-HNNXBMFYSA-N 260.381 3.122 0 50 CGAA FC(F)(F)c1ccc2ncc(Br)n2c1 40566551 YZGMUNVIHIZITF-UHFFFAOYSA-N 265.032 3.116 0 50 CGAA in-vitro Cc1cc(CNC(=O)c2ncoc2-c2ccco2)c(C)o1 169986582 MTJBPNAKRJULQN-UHFFFAOYSA-N 286.287 3.074 0 50 CGAA C1=C[C@@H](Sc2n[nH]c(-c3cccnc3)n2)CCC1 171793111 XZKQOWYLQFPMLU-LLVKDONJSA-N 258.350 3.068 0 50 CGAA C[C@@H]1CO[C@@H](c2ccccc2)CN1CCc1cccnc1 172160451 GIOUPBDLYOOHTK-CRAIPNDOSA-N 282.387 3.086 0 50 CGAA Cc1[nH]nc(CNc2ccc(C(F)(F)F)cn2)c1C 716492308 HOJDMMHLFXWBKG-UHFFFAOYSA-N 270.258 3.052 0 50 CGAA O=C(Nc1ccc(Cl)nc1)N1CCC[C@@H]1C1CC1 728593884 JHJNECGOAPMVBX-LLVKDONJSA-N 265.744 3.141 0 50 CGAA CC[C@@H](C)CCC(=O)Nc1ccc(-n2cnnc2)cc1 585081982 LHNUMUAFTPADBS-GFCCVEGCSA-N 272.352 3.032 0 50 CGAA O=C(c1coc(C2CCC2)n1)N1CCCOc2ccccc21 683450477 KIRSDHXQHRPMCJ-UHFFFAOYSA-N 298.342 3.371 0 50 CGAA CC1(C)CC(C(=O)NCc2coc3ccccc23)C1 353072814 ZXWWPJHYUHQJNC-UHFFFAOYSA-N 257.333 3.485 0 50 CGAA CCCCC(=O)N1CCN[C@@H](c2ccc(Cl)cc2)C1 1120767802 ONBPWZJVHMKLHS-CQSZACIVSA-N 280.799 3.003 0 50 CGAA Cc1cccc(NC(=O)COc2ccccc2F)c1 5104818 NLXAGMKXNRGSLV-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA CC(C)c1ccc(CN2CCC[C@@]3(CCNC3)C2)cc1 72140063 FZKJWRDENQDZAH-SFHVURJKSA-N 272.436 3.386 0 50 CGAA CC(=O)Nc1cccc(CN[C@H](C)C(C)(C)C(F)F)c1 657837268 RTSQDJOFSMZNDZ-SNVBAGLBSA-N 284.350 3.414 0 50 CGAA CCn1cc(N[C@H]2CCOC3(CCCCC3)C2)cn1 894365136 VNWKDAFZXNNQCB-ZDUSSCGKSA-N 263.385 3.197 0 50 CGAA COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 57683 IIBBFGMVMNZMGA-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic,in-vitro O=C(Cc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2 477059 XWJRHJCNWWMMLB-UHFFFAOYSA-N 294.310 3.078 0 50 CGAA CCN1C(=O)O[C@@](C)(CC(C)(C)c2ccccc2)[C@@]1(C)O 1430403 PLALQMODYHNVOD-DLBZAZTESA-N 291.391 3.294 0 50 CGAA O=C1C[C@H](c2ccsc2)c2c(c3ccccc3[nH]c2=O)O1 4387113 SKXWGYNRSKWBLV-LLVKDONJSA-N 297.335 3.031 0 50 CGAA Cc1cccc2cc(-c3nnc4n3CCSCC4)oc12 2100545087 PKPMVIBTTDYJCB-UHFFFAOYSA-N 285.372 3.289 0 50 CGAA CN(C)c1cccc(C(=O)Nc2ccccc2F)c1 60767 MNMWUGXPWZCLDO-UHFFFAOYSA-N 258.296 3.144 0 50 CGAA O=C(CSc1ccccn1)Nc1ccc(F)c(F)c1 236807 GKWAKMPUAUFVBN-UHFFFAOYSA-N 280.299 3.091 0 50 CGAA Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1C 303136 BIPGFFRLOLDSFC-UHFFFAOYSA-N 281.355 3.272 0 50 CGAA Cc1nc2n(Cc3ccccc3)c3ccccc3n2n1 434687 AAQAOIKIYXVIML-UHFFFAOYSA-N 262.316 3.041 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)Cc1cccs1 443864 RQCLJHYQSHFTTP-UHFFFAOYSA-N 289.356 3.106 0 50 CGAA Cc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1 469295 KEQYZOBKDKKWJO-UHFFFAOYSA-N 280.283 3.441 0 50 CGAA Cc1ccc(-c2nc3c(C)cccn3c2C=O)cc1 2509185 MSWITZHKOCCTNO-UHFFFAOYSA-N 250.301 3.431 0 50 CGAA COC(=O)CC(=O)c1c(-c2ccccc2Cl)noc1C 2574186 GPVKWPYXHCQLHB-UHFFFAOYSA-N 293.706 3.049 0 50 CGAA O=C(NCCCc1ccccc1)c1ccccc1F 2748310 SYLVPCMUPUPZHW-UHFFFAOYSA-N 257.308 3.188 0 50 CGAA CC[C@@H](C)NC(=O)CSCc1ccccc1Cl 2959946 AJMCVXFMQUUROH-SNVBAGLBSA-N 271.813 3.488 0 50 CGAA Cc1nc2nc3ccccc3nc2n1-c1ccc(F)cc1 3212015 SQCKCWDXGMAHFG-UHFFFAOYSA-N 278.290 3.416 0 50 CGAA Cc1nc(-c2nnc3n2CC[C@@H](c2ccccc2)CC3)co1 2356165499 BPPIYJGEGRPEFF-AWEZNQCLSA-N 294.358 3.362 0 50 CGAA Cc1nn(-c2ccccc2)c(C(C)(C)C)c1C(=O)O 4235118 RMTSEXGILANBOY-UHFFFAOYSA-N 258.321 3.176 0 50 CGAA Cc1ccc(CC(=O)Nc2cc(F)cc(F)c2)cc1 4814533 QJVSHPJINSCHNH-UHFFFAOYSA-N 261.271 3.454 0 50 CGAA C[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CCCO1 6700405 QLJRIWWGZCJHDF-UFBFGSQYSA-N 286.734 3.168 0 50 CGAA COc1ccc(C)cc1NC(=O)Nc1ncccc1C 6715134 SZQWOTQULIEYHZ-UHFFFAOYSA-N 271.320 3.351 0 50 CGAA Cc1ccc(C)c([C@H](C)NC(=O)c2cc(C)on2)c1 6741398 WXVUNKPVCGBUPG-LBPRGKRZSA-N 258.321 3.091 0 50 CGAA Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)no1 7264588 QIYCXOKGHPRECZ-UHFFFAOYSA-N 285.130 3.220 0 50 CGAA Fc1ccccc1CN1CCO[C@@H](Cc2ccccc2)C1 20773815 WRYILGURXDGWDN-KRWDZBQOSA-N 285.362 3.269 0 50 CGAA COc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC 102838398 MBQMBENTGRAYFS-GMXVVIOVSA-N 275.348 3.079 0 50 CGAA COc1cccc(C(=O)NCC2CCCCC2)c1OC 23020563 WQQYFRIFWGIUJW-UHFFFAOYSA-N 277.364 3.014 0 50 CGAA O=c1c2ccccc2ncn1CCCOc1ccc(F)cc1 22608387 UQKWJAUQGWMWJB-UHFFFAOYSA-N 298.317 3.005 0 50 CGAA O=C(NCCOc1cccnc1)c1ccc2sccc2c1 20601197 NXZKHLCMXQIWNV-UHFFFAOYSA-N 298.367 3.105 0 50 CGAA Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O 75126 FELGMEQIXOGIFQ-ZDUSSCGKSA-N 293.370 3.129 0 50 CGAA biogenic,fda Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)s1 375045 FWORVNCRGJKEGT-SNVBAGLBSA-N 289.356 3.276 0 50 CGAA Cc1cc(NC(=O)c2cncc(-c3ccccc3)c2)n(C)n1 120352762 AWNVGNDAQYCUGH-UHFFFAOYSA-N 292.342 3.043 0 50 CGAA CC(=O)c1scc(Br)c1Br 3884535 SXIYNKNSROWNBX-UHFFFAOYSA-N 283.972 3.476 0 50 CGAA CS[C@@H](C)CCN(C)CCc1scnc1C 216398504 FPWNXIZDJDGJMQ-JTQLQIEISA-N 258.456 3.067 0 50 CGAA CCCc1ccc(CN2CCc3[nH]cnc3[C@H]2C2CC2)o1 71753615 LKROEAIMYRGHBF-QGZVFWFLSA-N 285.391 3.465 0 50 CGAA COCCC[C@@H]1CCCCN1Cc1csc(C)n1 77439185 SVGOWQNSDGGQBN-AWEZNQCLSA-N 268.426 3.233 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)Cc1ccsc1 216193504 RAHCCCIEUJKJST-UHFFFAOYSA-N 263.410 3.153 0 50 CGAA CC(C)N=c1ccc(-c2cc(F)cc(Cl)c2)n[nH]1 426510882 ROLZXONUCACXJP-UHFFFAOYSA-N 265.719 3.178 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2C1 222804010 GFAGKDWICQXBSK-KGLIPLIRSA-N 291.341 3.322 0 50 CGAA Cc1c(C(=O)NCCCc2cccnc2)[nH]c2ccccc12 426544666 HFYKBDNCQLZMTM-UHFFFAOYSA-N 293.370 3.234 0 50 CGAA CC(C)Oc1cc(F)cc(-c2ccc(N(C)C)nn2)c1 97772698 GSHLLFBCPJFKOQ-UHFFFAOYSA-N 275.327 3.136 0 50 CGAA CC1(C)CN(Cc2c(Cl)ccc(O)c2Cl)CCO1 97675488 CTTIGPNNODCBMI-UHFFFAOYSA-N 290.190 3.310 0 50 CGAA CCn1cnnc1CN(C)Cc1c(F)ccc(C)c1Cl 97657201 GTDOGQXCFMZDEB-UHFFFAOYSA-N 296.777 3.031 0 50 CGAA C[C@@H](c1cnccn1)N1CCC(OCc2ccccc2)CC1 184394249 INNXQXFZVMPKGH-HNNXBMFYSA-N 297.402 3.219 0 50 CGAA O[C@H]1CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1 601012554 KZHPUOOVICRESI-ROUUACIJSA-N 267.372 3.212 0 50 CGAA COC(=O)c1c(Cl)cc(OC(F)F)cc1Cl 263622855 BLRHDTVHXVUEJW-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA CCCc1nc(CN[C@@H](C)Cn2ccnc2CC)cs1 534644180 OETDGNJGLKWDBK-LBPRGKRZSA-N 292.452 3.033 0 50 CGAA COCC1(CNC(=O)c2ccc(Cl)cc2F)CCC1 282808574 YXUIXSQQUQCMEC-UHFFFAOYSA-N 285.746 3.026 0 50 CGAA CN(C[C@@H]1CCCCO1)C(=O)Nc1ccc2cccnc2c1 299785418 ZGJSJMTVAMZYEN-HNNXBMFYSA-N 299.374 3.268 0 50 CGAA Cc1ccc(NC(=O)NCC[C@@H]2CCCOC2)cc1C 299757742 AVZRXLJUBDXDEN-AWEZNQCLSA-N 276.380 3.242 0 50 CGAA CC(C)(C)[C@@H](CCO)NCc1cc2ccccc2[nH]1 952846252 RSMVYEJVNGFRQA-OAHLLOKOSA-N 260.381 3.055 0 50 CGAA Cc1nc2ccc(NC(=O)Nc3ccc(O)cc3)cc2o1 186543587 RRZSHYFSIAGBBR-UHFFFAOYSA-N 283.287 3.486 0 50 CGAA c1cc(C2CCN(CCN3CCCCC3)CC2)cs1 186938760 YLCYRMPGDWWASR-UHFFFAOYSA-N 278.465 3.413 0 50 CGAA Cc1nc([C@H]2CCCN2Cc2nnc(C(C)C)o2)cs1 189746250 GWWWHJYPHCYKCX-GFCCVEGCSA-N 292.408 3.295 0 50 CGAA COCc1nnc(COc2cc(Cl)ccc2Cl)o1 1117263222 ICNDPXXFYOJZSD-UHFFFAOYSA-N 289.118 3.102 0 50 CGAA Cc1ccc(NC(=O)Nc2ccc(F)cc2F)nc1 12529168 NQMFIWIDNQVRKN-UHFFFAOYSA-N 263.247 3.312 0 50 CGAA Fc1cccc(CSc2nc3ncccc3[nH]2)c1 13119918 JAXBGCZETGOOMH-UHFFFAOYSA-N 259.309 3.389 0 50 CGAA CCc1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12 14095239 AZBLQVFRGQJGDM-UHFFFAOYSA-N 292.338 3.343 0 50 CGAA Cc1cccc(C)c1OCCCN1C[C@H](C)O[C@H](C)C1 16247462 SDNGLFJQUUNUGS-IYBDPMFKSA-N 277.408 3.182 0 50 CGAA CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1 8041618 LWLNRMORSVNVGG-AWEZNQCLSA-N 285.343 3.491 0 50 CGAA C1=CC[C@H](CN2CCN(Cc3ccccc3)CC2)CC1 19634932 VMOVHEKNZJZXFB-SFHVURJKSA-N 270.420 3.161 0 50 CGAA COc1ccc2nc(NCc3ccncc3)sc2c1 360468 MSGBWAHIOLOUPG-UHFFFAOYSA-N 271.345 3.312 0 50 CGAA CCCOCCN1CCO[C@@H](c2ccc(Cl)cc2)C1 71775958 KOLVCYMAIKHOSZ-OAHLLOKOSA-N 283.799 3.140 0 50 CGAA CCOC(=O)c1cn(Cc2ccccc2)nc1C(F)(F)F 109710000 OPUZLPISTJESNG-UHFFFAOYSA-N 298.264 3.127 0 50 CGAA CCOc1cccnc1Oc1cncc(Br)c1 127674607 IYSIXYXASGEVNL-UHFFFAOYSA-N 295.136 3.430 0 50 CGAA Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 51441 GAYGDDGJUCZGBU-VXGBXAGGSA-N 295.766 3.478 0 50 CGAA Cc1ccc(S(=O)(=O)N(c2ccccc2)C(F)F)cc1 101753 BTTPIMZDUCYVBL-UHFFFAOYSA-N 297.326 3.413 0 50 CGAA COc1cc(OC)c2cc(-c3ccncc3)cnc2c1 2581408 HBXDLZBPKJEWHZ-UHFFFAOYSA-N 266.300 3.314 0 50 CGAA in-vivo Cc1ccc(OCc2ccc3c(n2)NCC3)c2c1CCC2 2356162756 QZNOLZPEGUKNAQ-UHFFFAOYSA-N 280.371 3.426 0 50 CGAA CSc1ncccc1NC(=O)CCc1cc(Cl)no1 2356166189 QHSNAGNMHKVTJW-UHFFFAOYSA-N 297.767 3.016 0 50 CGAA c1coc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1 4102471 RHWPSYCVYIBJBI-UHFFFAOYSA-N 298.327 3.498 0 50 CGAA CC(C)(C)OC(=O)N1CCC[C@@H](N)c2ccccc21 4240563 ZSFIRJQRHJSLSZ-GFCCVEGCSA-N 262.353 3.222 0 50 CGAA Cc1ccc([S@](=O)NCCc2c[nH]c3ccccc23)cc1 4657907 GDHYCLNHSKWYMD-OAQYLSRUSA-N 298.411 3.331 0 50 CGAA O=C(Cc1ccc(Cl)cc1Cl)NCc1ccccn1 8289959 JIGHQINTTSUMSX-UHFFFAOYSA-N 295.169 3.247 0 50 CGAA O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C=CC[C@@H]12 104129362 KCVRRFCCDDUVRB-CELBKRCUSA-N 283.969 3.419 0 50 CGAA CC[C@@H](CO)N(Cc1cccc(O)c1)Cc1ccccc1C 55569017 QMOVRJUSZBRSRF-SFHVURJKSA-N 299.414 3.474 0 50 CGAA CCCCN1CCC(n2cc(C3CCCC3)nn2)CC1 55154689 MFOHAFWWRCGOQN-UHFFFAOYSA-N 276.428 3.373 0 50 CGAA Cc1ccc(C)c(CN(C)C[C@@H](O)c2ccccc2)c1 23279884 OIVQWFBXVFYLNU-GOSISDBHSA-N 269.388 3.469 0 50 CGAA Cc1nn(C)c(C)c1C(=O)Nc1ccccc1C(F)(F)F 2762107 BUTDPEUYBIGPTA-UHFFFAOYSA-N 297.280 3.308 0 50 CGAA C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)C(=O)O 4014023 ISOQJJOYRSTBHZ-JTQLQIEISA-N 260.264 3.345 0 50 CGAA O=C(CNc1ccc(C2CC2)c(F)c1)N1CCCCC1 241317051 LXJUXNCHZVOLNK-UHFFFAOYSA-N 276.355 3.128 0 50 CGAA CC(C)(C)CC(=O)N1CC[C@H](Nc2ccccc2)C1 363194987 AMWJMMLCRMIBDN-AWEZNQCLSA-N 260.381 3.136 0 50 CGAA O=C(c1ccccc1)C1CCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)CC1 246665697 CMMPCLMGKOEWPQ-FVQHAEBGSA-N 297.398 3.154 0 50 CGAA O=C(O)C1CCN(c2nc3cc(Cl)ccc3s2)CC1 40449972 HVDWIUIYUWCBGS-UHFFFAOYSA-N 296.779 3.251 0 50 CGAA Cc1cnc(Cn2ccnc2-c2cc3ccccc3o2)cn1 71757218 FSWLMIMKAJLALY-UHFFFAOYSA-N 290.326 3.443 0 50 CGAA COc1cccc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)c1F 221195918 GKWCNWBWSNZXTA-VXGBXAGGSA-N 277.339 3.097 0 50 CGAA Cc1nn(C)c(Cc2ccccc2)c1Br 44125323 XTHOINJQQMZCDW-UHFFFAOYSA-N 265.154 3.082 0 50 CGAA CCCC[C@@H]1C[C@@H]1C(=O)NCc1ccc(-c2ncon2)cc1 426649608 JUSFBFBQRDZPCC-CABCVRRESA-N 299.374 3.179 0 50 CGAA CCc1ccc(CN2CC[C@H](Cc3ccc(CO)cc3)C2)o1 91504549 WCTOEOAEQILLOJ-QGZVFWFLSA-N 299.414 3.399 0 50 CGAA CN(C(=O)c1cccn1C)[C@H]1CCCc2ccccc21 91873427 PBALCZNGLCAULY-HNNXBMFYSA-N 268.360 3.175 0 50 CGAA C1CCC([C@@H]2[C@H]3CCCN3CCN2[C@H]2CCSC2)CC1 244811406 SCAYWBJPDCRYKZ-GVDBMIGSSA-N 294.508 3.221 0 50 CGAA CC[C@H]1CCCN(C(=O)Nc2ccncc2F)CC1 184204880 YOKMBARSCFYPHE-NSHDSACASA-N 265.332 3.265 0 50 CGAA C[C@@H]1Cc2cc(NC(=O)CCC(F)(F)F)ccc2O1 828059990 QSCFWDHZNRWDOA-MRVPVSSYSA-N 273.254 3.291 0 50 CGAA Cc1ccc([C@@H](C)CCN(C)CCCn2cccn2)o1 670437703 UXCAGNLIPBMEBC-AWEZNQCLSA-N 275.396 3.300 0 50 CGAA CC(C)c1ccc(NC(=O)N2CC(C3CCC3)C2)cn1 1875297535 VOINLZYDGIZXDY-UHFFFAOYSA-N 273.380 3.469 0 50 CGAA c1cc(OC[C@H]2C[N@]2CC2CC2)cc(-c2nccs2)c1 1875381601 APJMBIOGMBORGD-KDOFPFPSSA-N 286.400 3.283 0 50 CGAA Cc1ncnc(C)c1NC(=O)C[C@@H](C)CC(C)(C)C 1875336805 HSCJOPYVQJXVEQ-SNVBAGLBSA-N 263.385 3.494 0 50 CGAA C=CC(=O)N[C@H](c1ccc(F)c(Cl)c1)C(F)(F)F 1335300374 MQTFTVNFXKPVSP-SNVBAGLBSA-N 281.636 3.385 0 50 CGAA O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1 82726727 JVPMDDZSVXOPLF-UHFFFAOYSA-N 295.382 3.448 0 50 CGAA in-vitro Cc1oc(-c2ccco2)nc1CSc1cccc[n+]1[O-] 170606361 ARNOORMZWBDCAG-UHFFFAOYSA-N 288.328 3.169 0 50 CGAA CCCCNC(=O)Nc1cccc(CCCOC(C)=O)c1 170609623 RBVIPKXYCYXIEJ-UHFFFAOYSA-N 292.379 3.104 0 50 CGAA CCOc1cccc([C@H](C)NC(=O)c2cccnc2F)c1 225748964 BKSKOXWNFIQKGW-NSHDSACASA-N 288.322 3.110 0 50 CGAA C[C@H](NC(=O)c1cnc(-c2ccsc2)s1)C1CC1 112230626 ZVLOSIJKFQGKLN-QMMMGPOBSA-N 278.402 3.400 0 50 CGAA CCc1cc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)on1 1772812515 MGHAEJHCTBREIT-NSHDSACASA-N 295.342 3.413 0 50 CGAA CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCCCC1 5049855 ZTNWSXRYBYWHTL-HNNXBMFYSA-N 291.435 3.210 0 50 CGAA CC[C@@H]1CN(CC(C)C)Cc2cc(OC)ccc2O1 12162163 URFKOBXYPHHVOJ-CQSZACIVSA-N 263.381 3.324 0 50 CGAA Cc1ccc(SCCSc2nc(C)cc(=O)[nH]2)cc1 16381637 ZWOSZQZADRJSGY-UHFFFAOYSA-N 292.429 3.271 0 50 CGAA CCCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)ccc12 82649 RHQWKSMRJRUKQL-NSHDSACASA-N 274.316 3.102 0 50 CGAA Cc1ccc2nc(-c3ccccc3)c(C(=O)O)n2c1 2567175 LCVVPAPZRNZEPL-UHFFFAOYSA-N 252.273 3.008 0 50 CGAA in-vitro Cc1cccc(OCCOc2ccccc2C=O)c1 2876069 VGULYJIXXGMCGJ-UHFFFAOYSA-N 256.301 3.265 0 50 CGAA CC[C@@H](NC(=O)Nc1ccc(F)cn1)c1nc(C)cs1 122764621 IYSIXEIHSFBLCS-SNVBAGLBSA-N 294.355 3.258 0 50 CGAA C[C@H](NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1)c1cnccn1 585130237 KZRLZNZISRSLRC-FRRDWIJNSA-N 275.396 3.116 0 50 CGAA CCOC1(C)CCN(C(=O)Nc2cccc(C)c2)CC1 291680865 DPONZAGXWFDDSP-UHFFFAOYSA-N 276.380 3.418 0 50 CGAA CC[C@H](C(=O)n1nnc2ccccc21)c1ccccc1 88464 PYWSCBJYAMDQFL-ZDUSSCGKSA-N 265.316 3.265 0 50 CGAA CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1 58650 ILCCLCAKGUTEND-UHFFFAOYSA-N 296.779 3.098 0 50 CGAA O=C(OC[C@@H]1CCC[C@@H](F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2 2325781209 XKWGVCGJMKLZPZ-RKQHYHRCSA-N 270.344 3.016 0 50 CGAA C[C@H]1CCC[C@@H](n2cc(C(=O)c3ccc(F)cc3)nn2)C1 2325878434 OYUFXGIVQJREFM-SMDDNHRTSA-N 287.338 3.399 0 50 CGAA Cc1ccccc1OCC(=O)Nc1ccccc1F 51522 AMEVSIJROZVEAS-UHFFFAOYSA-N 259.280 3.152 0 50 CGAA NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 127134 GCEQZLQDKSFFEF-UHFFFAOYSA-N 254.664 3.014 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(Cl)cn2)c1 170953 QVCSLCAIECGOGV-UHFFFAOYSA-N 276.723 3.061 0 50 CGAA COc1ccccc1[C@H](CC(=O)O)[C@@H]1CCOC(C)(C)C1 209061 WVCWTUCRSUOTIK-TZMCWYRMSA-N 292.375 3.459 0 50 CGAA biogenic COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 210187 AEQSSYWSPJUEQQ-UHFFFAOYSA-N 298.342 3.324 0 50 CGAA COc1cc(NC(=S)N2CCC[C@@H](C)C2)cc(OC)c1 540251 JWWRHBQVQGHEQE-LLVKDONJSA-N 294.420 3.133 0 50 CGAA N=C1[C@H](c2ccc(Cl)cc2)SC2=NCCCN12 3199948 NIBYNRRJNDUUJV-JTQLQIEISA-N 265.769 3.167 0 50 CGAA Cc1ccc(C[C@@H](CC(=O)O)C(=O)Nc2ccccc2)cc1 4714444 SOJNKOLAFSNOGG-HNNXBMFYSA-N 297.354 3.267 0 50 CGAA COCCn1c(C)cc(-c2nc3ccccc3n2C)c1C 55358602 LHYYUQQUKBNVJS-UHFFFAOYSA-N 283.375 3.305 0 50 CGAA CC(C)Oc1ccccc1NC(=O)COc1ccccc1 10683909 YCUVKHKDBZHCPL-UHFFFAOYSA-N 285.343 3.491 0 50 CGAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2C1 100706116 QDJNJVPSBTVBJG-GASCZTMLSA-N 269.344 3.231 0 50 CGAA O=C(C1[C@@H]2CCC[C@@H]12)N1CC[C@H](Cc2ccc(F)cc2)C1 248367449 UBOCINTZRJWGFB-FVQBIDKESA-N 287.378 3.263 0 50 CGAA C[C@@H](NC1Cc2ccccc2C1)c1cn2ccsc2n1 65372147 LJZNOWSHUTVYEC-LLVKDONJSA-N 283.400 3.214 0 50 CGAA C[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1Cl 309499495 GIQZNBBGHYKHFC-JDNHERCYSA-N 259.802 3.453 0 50 CGAA CCS[C@@H]1CCC[C@@H]1NCc1nc(C)cs1 233993855 UKNJYLILQHCCMR-WDEREUQCSA-N 256.440 3.215 0 50 CGAA Cn1cc(C(=O)N2CCc3cc(F)ccc32)c(C2CCC2)n1 334724561 BDYGICNNQRRZQW-UHFFFAOYSA-N 299.349 3.030 0 50 CGAA CSCCCNC(=O)c1cc2ccc(Cl)cc2n1C 216422371 IXHOUEVAJPNMJO-UHFFFAOYSA-N 296.823 3.315 0 50 CGAA CSCCC(=O)N(C)Cc1cccc(C(F)(F)F)c1 193726563 NNZGKRORZZBEMF-UHFFFAOYSA-N 291.338 3.417 0 50 CGAA CCOc1ncccc1-c1nc(C)nc2ccccc12 426410409 CBDFDLXSAHUNDI-UHFFFAOYSA-N 265.316 3.399 0 50 CGAA CC(C)n1ccnc1[C@H]1CCCN(c2ccccn2)C1 95357519 ODUDVFHMMHFZRC-AWEZNQCLSA-N 270.380 3.243 0 50 CGAA CC(C)c1nc(NC[C@@H]2CCOc3ccccc3C2)no1 96180745 SMCFOZWLAAUFHN-GFCCVEGCSA-N 287.363 3.246 0 50 CGAA Cc1csc(CCCNC(=O)c2cc(C)oc2C)n1 299799896 VFSKFRFNBIGSLC-UHFFFAOYSA-N 278.377 3.024 0 50 CGAA O=C1CCc2c1cccc2C(=O)N1CCC2(CCCC2)C1 584893798 QXSXMUDGIOEUGO-UHFFFAOYSA-N 283.371 3.222 0 50 CGAA CC1(C)CCc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2O1 1875379288 PJZSPWYLHRRXNV-KXBFYZLASA-N 287.403 3.263 0 50 CGAA c1ccc(-c2ccc(OC[C@H]3C[N@@]3C3CCC3)cn2)cc1 1875379764 WHVHTMFSDYGWRP-UZLBHIALSA-N 280.371 3.364 0 50 CGAA Cc1c(C(=O)N2Cc3ccncc3C2)[nH]c2c(C)cccc12 1875330619 VLDOEKBSLCDUGO-UHFFFAOYSA-N 291.354 3.336 0 50 CGAA CCCCOCC(=O)Nc1ccc2oc(C)cc2c1 952965894 CZSNJBFFBOQART-UHFFFAOYSA-N 261.321 3.496 0 50 CGAA Cc1cccc(CN2CCOc3ccc(Cl)cc3C2)n1 952965568 ASMKRFIGDBNIJS-UHFFFAOYSA-N 288.778 3.438 0 50 CGAA CC(C)Cn1nccc1C(=O)Nc1cncc(C(C)C)c1 888236861 JAKMYBPTFNRQRY-UHFFFAOYSA-N 286.379 3.310 0 50 CGAA C=CC(=O)Nc1cc(-c2ccc(OC)nc2)ccc1C 1335299749 JGXWNECDBDQKAQ-UHFFFAOYSA-N 268.316 3.190 0 50 CGAA CC(C)(C)OC(=O)N1CCC(CC(=O)C(F)(F)F)CC1 79035891 NOISIVWXJWZBLE-UHFFFAOYSA-N 295.301 3.155 0 50 CGAA in-vitro Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 271743758 WWSXQOWEELMREP-UHFFFAOYSA-N 272.352 3.007 0 50 CGAA CC(C)(C)CCNCc1ccc(N2CCOC2=O)cc1 170603112 VQMTXHZHZOYIAC-UHFFFAOYSA-N 276.380 3.169 0 50 CGAA CO[C@]1(C)CCCN(Cc2ccc3c(c2)CCO3)CC1 280131000 CJEBKVQVJFUTEO-QGZVFWFLSA-N 275.392 3.013 0 50 CGAA Cc1noc2ncnc(N[C@H]3CCc4cc(F)ccc43)c12 195510707 YIHZBBSWQFBEDF-LBPRGKRZSA-N 284.294 3.165 0 50 CGAA C[C@H](NC1CCN(C)CC1)c1ncc(-c2ccccc2)o1 584907137 YGFMNSGAXCMTMW-ZDUSSCGKSA-N 285.391 3.086 0 50 CGAA COc1ccc([C@H](C)[C@@H](C)NC(=O)Cc2ccoc2)cc1 584908724 OBQMXHQEZZDCSO-CHWSQXEVSA-N 287.359 3.139 0 50 CGAA Cc1ncc(Cl)c(N2CC3C[C@H]4CC2C[C@@H](C3)C4)n1 1704305481 KACQKYMAMNOYGP-MPEURRAXSA-N 277.799 3.453 0 50 CGAA CC(=O)Nc1cccc(N[C@H]2CCC[C@]23CCCO3)c1 1614994270 AQBUVXIDKSQMOS-HOTGVXAUSA-N 274.364 3.159 0 50 CGAA COc1nc2ccccc2cc1-c1ccc(O)c(C)n1 1875244276 PQLYYBLUWYNNQE-UHFFFAOYSA-N 266.300 3.319 0 50 CGAA CCSc1cccnc1C(=O)N[C@H](CC)CSC 450402048 BJESHSIDFSVVNN-SNVBAGLBSA-N 284.450 3.065 0 50 CGAA CC[C@]12C[C@@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2 1772813887 ZOSHBCNKSJGMSF-RHSMWYFYSA-N 285.366 3.243 0 50 CGAA Cc1c(F)cccc1NC(=O)C(=O)c1c[nH]c2ccccc12 12372492 UFUBWVWHNRMHLQ-UHFFFAOYSA-N 296.301 3.437 0 50 CGAA O[C@H]1CCCN(CC2(c3ccccc3)CCCCC2)C1 19639177 OSZVPMQHVXZRRA-KRWDZBQOSA-N 273.420 3.345 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2cc[nH]c2C)C[C@H](C(C)C)O1 1857716818 FXHGPLQDMFPRDR-GDBMZVCRSA-N 292.423 3.379 0 50 CGAA CC1=CCC[C@H](C)[C@H]1CN[C@H](C)c1nnc2n1CCCC2 230311233 DHEFTPGBHHMEGM-ZNMIVQPWSA-N 288.439 3.257 0 50 CGAA Oc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1 19688796 PBHDVNKOSVXBHD-MRXNPFEDSA-N 264.328 3.109 0 50 CGAA biogenic CC[C@H](N)C(=O)N(C1CC1)[C@@H](C)c1ccc(Cl)cc1 253433046 RCDALRUBAOKBQU-HZMBPMFUSA-N 280.799 3.129 0 50 CGAA Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)c2ccccc2)cc1 614875 VRJYQIIUEHYEGN-ZDUSSCGKSA-N 288.368 3.040 0 50 CGAA Cc1cnc(CN2CCC[C@@H]2c2cccnc2)s1 335843360 BJPKPTRLGONAHA-CYBMUJFWSA-N 259.378 3.184 0 50 CGAA O=C(Nc1cc2c(cn1)CCCC2)Nc1c[nH]nc1C1CC1 2325757019 HYYCFEODXFYVTD-UHFFFAOYSA-N 297.362 3.205 0 50 CGAA CCOc1cccc([C@@H]2CCC[C@H]2NCCCCO)c1 2325840458 AVVQCTRJGYMLBR-DLBZAZTESA-N 277.408 3.084 0 50 CGAA COc1ccccc1CC(=O)Nc1cccc(C)c1 60809 NWLQZLRUMAFOPU-UHFFFAOYSA-N 255.317 3.185 0 50 CGAA Cc1nn(CO)c(C)c1Sc1ccc(Cl)cc1 84726 ZZHMDJCAWMXILK-UHFFFAOYSA-N 268.769 3.254 0 50 CGAA Cc1ccc(N2C(=S)NC(=O)C[C@H]2c2ccccc2)cc1 209287 UFAKIGMQNZODLR-HNNXBMFYSA-N 296.395 3.348 0 50 CGAA O=C1CC[C@@]2(c3ccccc3)OC[C@H](c3ccccc3)N12 403110 DKQMLBIEOBOMDP-AEFFLSMTSA-N 279.339 3.233 0 50 CGAA CC[C@H]1CCCCN1C(=O)[C@H](C)Oc1ccccc1 443884 GFKKHIUFNFQGEU-KBPBESRZSA-N 261.365 3.245 0 50 CGAA Cc1ccc(N2CC(=O)N(c3ccccc3)C2=S)cc1 469260 HVNKADNORRDZBC-UHFFFAOYSA-N 282.368 3.133 0 50 CGAA COc1ccc(OC)c(N[C@H]2CCCC[C@H]2OC)c1 758769 AAGHECJHZODJJM-GXTWGEPZSA-N 265.353 3.073 0 50 CGAA O=C(NCc1ccccn1)c1cccc(Cl)c1Cl 1056274 ATLMTFHLLNAEKP-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccc(OCCCC(=O)NCc2ccccc2)cc1 1778213 ADKBKADJNZPEII-UHFFFAOYSA-N 299.370 3.171 0 50 CGAA CCOc1cccc(-c2ccc(CN(C)C)cc2CO)c1 2356138451 MGQDOGOGZQOQLT-UHFFFAOYSA-N 285.387 3.306 0 50 CGAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1cccs1 2749113 MTXIFRDONGHLTH-SNVBAGLBSA-N 295.791 3.485 0 50 CGAA CCCc1ccc(OCCNC(=O)c2ccco2)cc1 2893153 BTUTZFGYZISQNK-UHFFFAOYSA-N 273.332 3.041 0 50 CGAA Cc1nc(-c2ccc([C@H](C)N3CCOCC3)cc2)ccc1O 2356163786 QQRZAFPZTXESGR-AWEZNQCLSA-N 298.386 3.156 0 50 CGAA Cc1c(C)c2ccc(O[C@H]3CCCCC3=O)cc2oc1=O 4027806 DJSSTSUTKCQMJZ-HNNXBMFYSA-N 286.327 3.300 0 50 CGAA biogenic Oc1cccnc1CN1CC=C(c2ccccc2)CC1 4559222 MFTOSKRUKLPZDT-UHFFFAOYSA-N 266.344 3.077 0 50 CGAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1Cl 4795515 GWTZBHJKEUEFMK-UWVGGRQHSA-N 281.739 3.170 0 50 CGAA C[C@@H](NC(=O)COc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 101708447 REHPDLBEJOABFJ-ORIJERBGSA-N 273.376 3.006 0 50 CGAA O=C(Nc1nnc(-c2ccco2)s1)c1ccc(F)cc1 9329391 VJYXBIMKMDOEGL-UHFFFAOYSA-N 289.291 3.190 0 50 CGAA CC(C)C(=O)Nc1cccnc1-c1ccc(C(=O)O)s1 67649464 ICQHBPYZOYOOMY-UHFFFAOYSA-N 290.344 3.103 0 50 CGAA COc1ccc(CCC(=O)N(C)Cc2ccsc2)cc1 61083800 ZBGVPDLWRNDKNR-UHFFFAOYSA-N 289.400 3.348 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1nc2cc(C)c(C)cc2[nH]1 67982081 KFHOIRSEBOYTIH-CYBMUJFWSA-N 289.423 3.473 0 50 CGAA CC(C)Cc1cc(CNC2CCN(CC(C)C)CC2)no1 67491126 YPEFSXNVTUTXPU-UHFFFAOYSA-N 293.455 3.083 0 50 CGAA OCc1cc2ccccc2nc1-c1ccc2c(c1)OCCO2 67563049 VLKADLXCLSAOIF-UHFFFAOYSA-N 293.322 3.165 0 50 CGAA C[C@@H]1CCCCN1CCN(C)C(=O)/C=C/c1ccccc1 67690753 DUDKSCHZYSBUMW-LPQFERQCSA-N 286.419 3.033 0 50 CGAA CC(C)[C@@H]1N(C(=O)c2ccccc2-n2cccn2)CC1(C)C 350689749 HIQGELXTGMSNMO-INIZCTEOSA-N 297.402 3.379 0 50 CGAA NCCc1ccc(CN2CC[C@@H](c3ccccc3F)C2)cc1 72429375 WKHJUFWJOKHHFX-QGZVFWFLSA-N 298.405 3.316 0 50 CGAA CC(C)(CNc1nc2ccccc2[nH]1)c1ccncc1 258854950 QFZVWUSLOPOSAF-UHFFFAOYSA-N 266.348 3.348 0 50 CGAA CCc1cc(NCc2ccc(C)o2)n2nc(C)c(C)c2n1 72474844 HWYXRZKBUTZLDK-UHFFFAOYSA-N 284.363 3.422 0 50 CGAA CC(C)[C@@H](C)N(C(=O)c1ccc(C(=O)O)cc1F)C1CC1 262382049 LRIVXADQQAMOBJ-SNVBAGLBSA-N 293.338 3.173 0 50 CGAA Cc1c[nH]c([C@H](C)NC(=O)CCCc2ccc(F)cc2)n1 220306838 RZGAVBSRELSDEP-LBPRGKRZSA-N 289.354 3.057 0 50 CGAA Cc1cc([C@@H]2CCCCN2Cc2ccncc2C)no1 244794958 QXBZRCRYYRIFOA-INIZCTEOSA-N 271.364 3.414 0 50 CGAA Cc1cccc(CC2(N[C@H](C)Cn3ccnc3C)CC2)c1 534657455 FIBBVGFGKBIMPX-OAHLLOKOSA-N 283.419 3.253 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1 12406094 AWRVJMRJGAKYJV-UHFFFAOYSA-N 264.325 3.382 0 50 CGAA CS(=O)(=O)c1ccc(-c2ccc(O)c(Cl)c2)cc1 65343564 KFMZWXVTUIQXHG-UHFFFAOYSA-N 282.748 3.116 0 50 CGAA in-vitro Cc1cc(C)nc(CN(C)C(=O)c2cncc(Cl)c2)c1 670460706 PIGTUVSUKJBDNW-UHFFFAOYSA-N 289.766 3.019 0 50 CGAA CCCn1cccc1C(=O)N1CC=C(c2ccccc2)C1 1875293350 NDXBDCXLHKMEKY-UHFFFAOYSA-N 280.371 3.438 0 50 CGAA O=C1[C@@H](Nc2ccccc2)CCN1c1ccc(F)cc1 1875310048 AYRGIIYIAVBWAW-HNNXBMFYSA-N 270.307 3.043 0 50 CGAA CCn1cnc(-c2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)c1 1875385667 YPVATSVWYJFMFR-IERDGZPVSA-N 297.402 3.043 0 50 CGAA O=C(Nc1ccc(C2CC2)cc1F)N(CCO)C1CCC1 880747615 VNDOQXBNJDBFMU-UHFFFAOYSA-N 292.354 3.082 0 50 CGAA Cc1cc(CN2C[C@H](C)O[C@@H](c3ccsc3)C2)no1 246270710 AHFOUWGFYSUXPM-SMDDNHRTSA-N 278.377 3.007 0 50 CGAA Clc1cc(Br)nc(Br)c1 59634996 ZDPXTYKMHYSMQW-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA in-vitro Cc1nc(COC(=O)c2nc(Cl)sc2C)oc1C 585079451 MIYCIKHVLNCMQJ-UHFFFAOYSA-N 286.740 3.067 0 50 CGAA COc1ccc([C@@H](C)CCNc2ncnc3oncc23)cc1 225504551 YQBZRILPNJCHQD-NSHDSACASA-N 298.346 3.232 0 50 CGAA COc1ccc(-c2csc(N3CCO[C@@H](C)C3)n2)cc1 684497657 AJOWWHOXWVLRFQ-NSHDSACASA-N 290.388 3.044 0 50 CGAA Cn1ccc2ccc(NCc3nc(C4CC4)no3)cc21 190599494 HFFGLGKDKFQHMQ-UHFFFAOYSA-N 268.320 3.051 0 50 CGAA O=C(c1ccc(Cl)cc1Cl)N1CCOC(F)(F)C1 646496232 ZPYREEFVORNUGN-UHFFFAOYSA-N 296.100 3.059 0 50 CGAA Cc1cc(CNc2c(C)nn(-c3ccccc3)c2C)no1 192650140 GJBOCJBLCQTECO-UHFFFAOYSA-N 282.347 3.398 0 50 CGAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ncccc1O 1506397441 NCVSBLRALNLRKN-AWEZNQCLSA-N 299.374 3.186 0 50 CGAA CN(CCC(=O)c1ccccc1)Cc1ccccc1 409398 LNCWFHRJTAQGBG-UHFFFAOYSA-N 253.345 3.391 0 50 CGAA in-vitro CC(=O)CSc1cc(C)nc2c(-c3ccccc3)cnn12 5573116 WGGQZUQKTUJMKK-UHFFFAOYSA-N 297.383 3.386 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccccc1 13327668 NMQHSGLSEVPQCJ-SNVBAGLBSA-N 258.321 3.036 0 50 CGAA CC[C@@H](Oc1ccc(C)cc1)C(=O)N1CCC[C@H](C)C1 13745223 BUWFBBFXKVQUGD-GOEBONIOSA-N 275.392 3.411 0 50 CGAA CCCC(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 15723403 FSHKMSMXRYGPFN-UHFFFAOYSA-N 298.321 3.298 0 50 CGAA CCc1ccc2c(c1)/C(=C1\C(=O)Nc3ccccc31)C(=O)N2 19849836 MYABGPFVBRXPJB-FOCLMDBBSA-N 290.322 3.064 0 50 CGAA COc1cccc2c1C(=O)C[C@H](c1ccccc1)O2 57961 YLLFUILNISGLHO-OAHLLOKOSA-N 254.285 3.402 0 50 CGAA biogenic Cc1cc(CNC(=O)C[C@@H](C)C2CCCCC2)cc(O)n1 911086505 VNFDOAOJJOHVRA-GFCCVEGCSA-N 290.407 3.318 0 50 CGAA CCCCCCOC(=O)NC[C@H](O)c1ccccc1 2493536 HPWDTVIFHQPZAF-AWEZNQCLSA-N 265.353 3.027 0 50 CGAA Cc1ccc(OCCOCCNC(C)(C)C)c(Cl)c1 2981086 AVOKUULEADUVII-UHFFFAOYSA-N 285.815 3.432 0 50 CGAA COCCCNCCOc1ccc(C(C)C)c(C)c1 3003355 XDOMBCVOBODOIY-UHFFFAOYSA-N 265.397 3.123 0 50 CGAA CN(CC[C@H]1CC1(F)F)Cc1nc2ccccc2[nH]1 584886710 HPCDZUNYKXVGHI-JTQLQIEISA-N 265.307 3.040 0 50 CGAA CCC(=O)O[C@@](CC)(c1ccccc1)[C@@H]1CCN(C)C1 5497947 GVNNTSYXCWHSKN-WBVHZDCISA-N 275.392 3.197 0 50 CGAA CC(C)(C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1 2325850064 KXGAABWFUZPZHX-UHFFFAOYSA-N 293.729 3.185 0 50 CGAA CC(F)(F)c1ccnc(Nc2ccc3nc(O)oc3c2)n1 2325854114 OLMUITPELRVUFN-UHFFFAOYSA-N 292.245 3.179 0 50 CGAA C[C@H](NCC1OCc2ccccc2CO1)c1ccccc1 203091 KULBLLSSWZJGPL-AWEZNQCLSA-N 283.371 3.410 0 50 CGAA COc1ccccc1CC(=O)NCc1ccccc1Cl 311072 RGXXYCGHUXVUHT-UHFFFAOYSA-N 289.762 3.208 0 50 CGAA O=C(Cc1cccc2ccccc12)NCc1ccco1 342034 GFZQJVWCLKWJQY-UHFFFAOYSA-N 265.312 3.292 0 50 CGAA Cc1ccccc1N(Cc1ccc(F)cc1)S(C)(=O)=O 366611 XZMQONJMJVQBHB-UHFFFAOYSA-N 293.363 3.100 0 50 CGAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2N)cc1 397111 YDSSEPWFAJNLSK-UHFFFAOYSA-N 281.764 3.063 0 50 CGAA CC(C)CNC(=O)CSc1ccc(Cl)cc1 444004 ARHUZNNDUYQQEO-UHFFFAOYSA-N 257.786 3.204 0 50 CGAA CO[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 452057 YPAQDBMWLCEHKA-OAHLLOKOSA-N 289.762 3.344 0 50 CGAA O=S(=O)(Nc1nccs1)c1ccc2ccccc2c1 2922245 RXHPRTJNRJVZGC-UHFFFAOYSA-N 290.369 3.097 0 50 CGAA CC(C)(C)c1ccc(OCc2nn3cnnc3s2)cc1 4487498 OVMLAKYOVUTKSV-UHFFFAOYSA-N 288.376 3.062 0 50 CGAA O=C1CCC(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 6584361 RUNIMKNSFYBFML-UHFFFAOYSA-N 292.294 3.148 0 50 CGAA CC(=O)[C@@H](C)CC(=O)N(Cc1cccc(C)c1)C(C)C 55167242 MHFGPVVZDUSKDD-AWEZNQCLSA-N 275.392 3.347 0 50 CGAA CC(=O)[C@@H](C)SCc1nc2ccccc2nc1C 175197174 MGAMLIDCXGPNNP-LLVKDONJSA-N 260.362 3.149 0 50 CGAA CN(CC[C@@H]1CCCCO1)C(=O)CSc1ccccc1 215893927 KZVMKSKYTOAAEM-AWEZNQCLSA-N 293.432 3.196 0 50 CGAA O=C(Nc1ccncc1)N1CC[C@H](Cc2ccc(F)cc2)C1 124893397 KLCHNUSXTKSFNY-CQSZACIVSA-N 299.349 3.317 0 50 CGAA Clc1ccc2c(NCc3ccco3)ncnc2c1 1405685 VWTCONAFMPUDRV-UHFFFAOYSA-N 259.696 3.488 0 50 CGAA CCn1ncc(-c2cc(C(=O)O)c3ccccc3n2)c1C 2537994 CRNFDTHNNLRGKT-UHFFFAOYSA-N 281.315 3.125 0 50 CGAA CC(C)Cc1n[nH]c(CCc2c[nH]c3ccccc23)n1 67819223 IJKFTCFGIZLGNC-UHFFFAOYSA-N 268.364 3.270 0 50 CGAA CCOC1(C(=O)N(C)c2cccc(C)c2)CCCC1 284788734 XNRSODHTISMBHO-UHFFFAOYSA-N 261.365 3.307 0 50 CGAA Cc1cnc([C@@H](C)N2CCC(C(F)(F)F)CC2)o1 335806151 CEKXYVFQFZJCGZ-SECBINFHSA-N 262.275 3.318 0 50 CGAA CCS[C@@H]1CCCC[C@@H]1NC(=O)CC[C@H]1CCCO1 252517987 WOBFDSAIMMODOB-HZSPNIEDSA-N 285.453 3.126 0 50 CGAA CC[C@H](NC(=O)CCC(F)(F)F)c1cc(C)ccn1 218977480 KFDLWWKPWHSRDS-JTQLQIEISA-N 274.286 3.300 0 50 CGAA O=C(NCc1cccs1)N1CCc2cccc(F)c2C1 156433186 RBQFTZGTMOJKSE-UHFFFAOYSA-N 290.363 3.155 0 50 CGAA COCCOC1CCN(CC[C@@H](C)c2ccc(C)o2)CC1 215445773 VVHRBJPQDOUDNG-CQSZACIVSA-N 295.423 3.209 0 50 CGAA C[C@@H](C(=O)N(C)Cc1ccnc2ccccc12)n1cccc1 71524012 OVTDZYWHAYALHJ-AWEZNQCLSA-N 293.370 3.256 0 50 CGAA CCc1ccc(C(=O)N[C@H](c2cccc(C)n2)C2CC2)[nH]1 426381480 QEDHAQVNABEXER-INIZCTEOSA-N 283.375 3.162 0 50 CGAA CN(C)CCn1cc(-c2ccc(F)cc2)c(-n2cccc2)n1 95921412 ZCQVHVWVDAEXBJ-UHFFFAOYSA-N 298.365 3.042 0 50 CGAA in-vitro COc1cccc2c1OC[C@H](Cc1cnccc1C)C2 95519366 SMVXYWOUXMKEEM-ZDUSSCGKSA-N 269.344 3.192 0 50 CGAA CC1=C(N)c2ccc(Oc3ccccc3)cc2[S@]1=O 252430813 LMXQTVUNXRWSSR-IBGZPJMESA-N 271.341 3.247 0 50 CGAA COCC1(CN[C@H]2CCN(c3ccccc3)C2)CCCC1 648845295 PUXHLLQFASSGDO-INIZCTEOSA-N 288.435 3.062 0 50 CGAA CC(=O)N1CCCc2cc(-c3ccncc3)ccc21 649423032 WFSTTWMJZYLUPZ-UHFFFAOYSA-N 252.317 3.048 0 50 CGAA COc1cc(CN2CC=CC2)ccc1OCC=C(C)C 824609403 RBZVHVRVDYWXGT-UHFFFAOYSA-N 273.376 3.412 0 50 CGAA CCc1nsc(NCCc2nc3c(s2)CCCC3)n1 270784495 KLSHYDFDVGHMDB-UHFFFAOYSA-N 294.449 3.090 0 50 CGAA CC[C@H](NC(=O)c1cc(F)ccc1C)c1ncc(C)[nH]1 670438886 PZZHKEFFKZELNU-ZDUSSCGKSA-N 275.327 3.047 0 50 CGAA CCc1ccc(C(=O)Nc2c(C)cnn2CC)s1 855752350 ODYIJHLSHORISH-UHFFFAOYSA-N 263.366 3.088 0 50 CGAA C[C@@]1(c2ccc(F)cc2)C[C@@H]1Nc1ncnc2c1CCC2 1875260736 LHLBENUVEPMDHU-RDJZCZTQSA-N 283.350 3.247 0 50 CGAA O=C(Cc1nc2ccccc2o1)NCCC1=CCCCC1 952870177 UGFAYQCPJAYNDW-UHFFFAOYSA-N 284.359 3.377 0 50 CGAA COC[C@@H](C)CN(C)C(=O)CCc1cccc(Cl)c1 1775996568 SFDQPSVOCJOSBH-LBPRGKRZSA-N 283.799 3.014 0 50 CGAA CN(CCc1ccccn1)Cc1ccccc1Cl 19606653 VOWVXCDFCUXHHS-UHFFFAOYSA-N 260.768 3.410 0 50 CGAA COc1ccccc1CCNCc1ccccc1OC 19720821 FSYRKJVGKRXEHZ-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA CN(Cc1ccns1)c1nc(C(F)(F)F)cs1 631353182 KEJPMFKWCLHJQM-UHFFFAOYSA-N 279.312 3.255 0 50 CGAA CC(C)CC[C@H](C)NC(=O)[C@H]1CCCc2cccnc21 170614871 AYDZIWFIEZVGGV-ZFWWWQNUSA-N 274.408 3.442 0 50 CGAA COc1nc2ccccc2cc1-c1cccc(CN)c1 1875243560 MFJWMZBRVXRBPV-UHFFFAOYSA-N 264.328 3.369 0 50 CGAA O=C(c1cccs1)N1CC[C@@H](c2ccccc2)C1 2895388 CRZWGLPTVJNIKA-CYBMUJFWSA-N 257.358 3.378 0 50 CGAA COc1ccc(Cl)cc1CN(C)C[C@@H]1CCCOC1 107692799 KKHWCZMBTMDYJG-LBPRGKRZSA-N 283.799 3.207 0 50 CGAA CC(=O)Nc1ccccc1C(=O)OCc1ccc(F)cc1 5059806 XABOKEAZEGKKHO-UHFFFAOYSA-N 287.290 3.141 0 50 CGAA CN(C)C1(CNC(=O)c2ccccc2Cl)CCCCC1 11916274 ZEXNERUNUXHAFO-UHFFFAOYSA-N 294.826 3.334 0 50 CGAA in-vitro Nc1nc2ccccc2cc1C(=O)Nc1ccc(F)cc1 19798251 WPILZFUGFHJNCY-UHFFFAOYSA-N 281.290 3.208 0 50 CGAA FC1(F)CCN(c2cccnc2C(F)(F)F)CC1 169725735 PWCMMRNDKHQFSZ-UHFFFAOYSA-N 266.213 3.336 0 50 CGAA CCCCN(C)Cc1cc(=O)oc2cc(C)c(O)cc12 2112699 XEVXPHHIPLGIKJ-UHFFFAOYSA-N 275.348 3.039 0 50 CGAA biogenic C[C@@H]1C[C@H]1C(=O)Nc1ccc(Br)cc1 6338787 LZRQMJUXGDPCAZ-GMSGAONNSA-N 254.127 3.044 0 50 CGAA O=C(O)c1cc(C(F)(F)F)ccc1Br 14628940 REBQGRPKXYIJDC-UHFFFAOYSA-N 269.016 3.166 0 50 CGAA in-vitro CC(C)c1ccc2ncnc(N[C@H]3C[C@@](C)(O)C3)c2c1 664021551 JXCUWQGXEZXSCF-DRQUAOQDSA-N 271.364 3.079 0 50 CGAA COc1ccc2nc(Sc3ccc(C=O)o3)[nH]c2c1 9295400 CDHDVABLDRAGFV-UHFFFAOYSA-N 274.301 3.128 0 50 CGAA C[C@@H](O)[C@@H]1CCCN(Cc2cc(F)ccc2Cl)C1 225462273 TVDXQBIWMQYHGR-GHMZBOCLSA-N 271.763 3.072 0 50 CGAA CC[C@@H](C)NCCCOc1ccc(C)cc1OC 2825103 NBUUBKJCYDCELR-CYBMUJFWSA-N 251.370 3.161 0 50 CGAA COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1 4641406 GSBFARPNIZUMHA-UHFFFAOYSA-N 296.326 3.472 0 50 CGAA in-vivo CSc1ccc(CN=c2[nH]ccc3cnccc23)cc1 2325855822 QEQIXEIMYFPLEO-UHFFFAOYSA-N 281.384 3.386 0 50 CGAA Cc1ccc(NC(=O)OCc2ccc3c(c2)OCO3)cc1 397321 IHTIOXOEYJHGRH-UHFFFAOYSA-N 285.299 3.472 0 50 CGAA CCc1ccccc1NC(=O)Nc1ccc(CCO)cc1 400256 FPZDYSFJXOLYOY-UHFFFAOYSA-N 284.359 3.428 0 50 CGAA COc1ccc(-c2nnc(-c3cccs3)o2)cc1OC 994151 YFFKJVDZHRNARL-UHFFFAOYSA-N 288.328 3.482 0 50 CGAA CC[C@@H](NC1CCCCC1)C(=O)NC1CCCCC1 4989613 WLFLQCITFQPYCC-OAHLLOKOSA-N 266.429 3.136 0 50 CGAA CC(C)Sc1nnc(NC(=O)Cc2cccs2)s1 7345394 QWLXLDAZAWOKLK-UHFFFAOYSA-N 299.446 3.281 0 50 CGAA O=C1CC(=O)CC(c2ccc(Cl)c(Cl)c2)C1 100014402 RNSOWNAHAULUPX-UHFFFAOYSA-N 257.116 3.399 0 50 CGAA CCCCCN1CCC(n2cc(CCC)nn2)CC1 55131738 FOFOBILQNPIONP-UHFFFAOYSA-N 264.417 3.058 0 50 CGAA CCn1c(CCNC(=O)c2ccsc2)nc2ccccc21 65929655 IXRQKEYDYDVHOT-UHFFFAOYSA-N 299.399 3.090 0 50 CGAA COc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O 22023107 WNCZXLYXRJUARR-UHFFFAOYSA-N 264.227 3.339 0 50 CGAA CC(=O)NCc1ccc(-c2ccc([C@H](C)N(C)C)cc2)nc1 215923262 XWNXTDUZWUJMEY-ZDUSSCGKSA-N 297.402 3.007 0 50 CGAA CCC(C)(C)NC(=O)c1ccc(Br)s1 376580 IJJDIXAOLNESQX-UHFFFAOYSA-N 276.199 3.429 0 50 CGAA CC(=O)Nc1scc(-c2ccc(C)cc2C)c1C(N)=O 2789187 XKRZUMKXUZSREM-UHFFFAOYSA-N 288.372 3.089 0 50 CGAA CN(Cc1cc(-c2ccccc2)no1)C[C@@H]1CCCCO1 126052866 IMOAVUBNYQLUCA-HNNXBMFYSA-N 286.375 3.343 0 50 CGAA Cc1cc(C)cc(O[P@](C)(=O)/N=c2\cccc[nH]2)c1 6768338 VTRLEVWNCRCQLD-IBGZPJMESA-N 276.276 3.434 0 50 CGAA COc1ccc(OC2CCN(Cc3cccnc3)CC2)cc1 72135488 KTHHTUPIBPHYAD-UHFFFAOYSA-N 298.386 3.134 0 50 CGAA COCc1ccc([C@@H]2CCCN2Cc2cc(C)no2)o1 131419788 CWJQWYUPFRJYLO-AWEZNQCLSA-N 276.336 3.060 0 50 CGAA C[C@@H](NC(=O)Nc1cncc(F)c1)c1ccccc1 335741627 BQLABBKGYBVZSI-SNVBAGLBSA-N 259.284 3.103 0 50 CGAA COc1ccc(-c2ccc(-c3ccc(F)cc3)nn2)cn1 215184959 ROBIATHRJXJVEA-UHFFFAOYSA-N 281.290 3.353 0 50 CGAA O=[S@@](O)c1ccc(Br)c(C(F)(F)F)c1 125982546 WOLPVZGNPJGCNB-UHFFFAOYSA-N 289.072 3.049 0 50 CGAA Cc1ccc(C)c(OCCN2CC[C@@]3(CCCOC3)C2)c1 341982602 AZGSZXCAUDKWKS-SFHVURJKSA-N 289.419 3.185 0 50 CGAA Cc1nccnc1[C@@H](C)NC[C@H]1Oc2ccccc2[C@H]1C 368291274 RDBUACMNIXSDOE-AXAPSJFSSA-N 283.375 3.000 0 50 CGAA FC(F)(F)c1nc(Br)c2ccccn12 222640843 FBFHGIHKKNKFNJ-UHFFFAOYSA-N 265.032 3.116 0 50 CGAA CC[C@@H](C)NC(=O)c1cc(NC(=O)C2CC2)ccc1Cl 230511569 WZTWOHGLFPNRSJ-SECBINFHSA-N 294.782 3.217 0 50 CGAA Cc1ccc(Cl)cc1-c1nc([C@H]2CCOC2)no1 96140067 ZJZMXONYUZKKOG-VIFPVBQESA-N 264.712 3.202 0 50 CGAA COc1ccc(-c2ccc([C@H](C)N(C)C)cc2)cc1C(N)=O 96163347 UQMFSVLLLCBPBR-LBPRGKRZSA-N 298.386 3.084 0 50 CGAA CN(Cc1cnc2ccccn12)C[C@@H]1CC=CCC1 97744722 NADWVSADDRRVBD-CQSZACIVSA-N 255.365 3.122 0 50 CGAA CCCOc1nccc(Br)c1Cl 261493777 IZRYGKPCHQGEBM-UHFFFAOYSA-N 250.523 3.286 0 50 CGAA COc1nc(NCC2(CC(C)C)CCC2)ncc1F 952860387 OHIZJWDYHYWVMK-UHFFFAOYSA-N 267.348 3.253 0 50 CGAA O=C(/C=C/CN1CCCC1)N1CCC[C@H]1c1ccsc1 1875338206 PSLCYPJRRPPPEB-DRDHIDPGSA-N 290.432 3.064 0 50 CGAA OCc1ccc(-c2cc(F)cc(Cn3ccnc3)c2)cc1 1345976371 MOFTWJGYZAUWKU-UHFFFAOYSA-N 282.318 3.230 0 50 CGAA CC[S@](=O)[C@H]1CCC[C@@H](NC2CCCCCC2)C1 222114029 STYHYTLKJRDBJI-VKJFTORMSA-N 271.470 3.379 0 50 CGAA Fc1ccc(OC(F)F)c(NCC[C@H]2CCCO2)c1 189666913 TYYAOTICALCWPZ-SNVBAGLBSA-N 275.270 3.408 0 50 CGAA Cc1cc(F)cc([C@]2(F)CCN(C[C@H](O)C(C)(C)C)C2)c1 563567038 XWJLMSNGXKGHEN-RDJZCZTQSA-N 297.389 3.412 0 50 CGAA CCCCn1nc(C)cc1NC(=O)c1cncc(Cl)c1 1506415464 BYKAUBWWNYWMOR-UHFFFAOYSA-N 292.770 3.292 0 50 CGAA CCC[C@H]1CN(Cc2ccnc3ccccc23)C[C@@H]1C(=O)O 222366074 LXWBFEGELUWQHV-BBRMVZONSA-N 298.386 3.168 0 50 CGAA Cc1cccc(OCC(=O)N[C@@H](C)c2ccc(F)cc2)c1 15389306 KOAUJWBPZXGEME-ZDUSSCGKSA-N 287.334 3.390 0 50 CGAA O=C(Nc1ccon1)c1cc(Cl)ccc1Cl 16604518 QTCWRINVJHJODK-UHFFFAOYSA-N 257.076 3.234 0 50 CGAA COc1cccc(C2=N/C(=C\c3cccc(F)c3)C(=O)O2)c1 4588446 PWUVGPLBRKNBOP-DHDCSXOGSA-N 297.285 3.179 0 50 CGAA O=C(NCc1ccco1)N[C@@H]1CCCC12CCCC2 1857527028 LPCCJQAWLRMPDG-CYBMUJFWSA-N 262.353 3.192 0 50 CGAA C[C@@H](O)c1cccc(-c2ccc3c(c2)CN(C)C3=O)c1F 1875249671 OPGAAJWQLJCCHN-SNVBAGLBSA-N 285.318 3.132 0 50 CGAA Clc1cccc([C@H](c2ccccc2)N2CCNCC2)c1 22114995 UGTBQURRNOQZSV-KRWDZBQOSA-N 286.806 3.335 0 50 CGAA in-vitro CC(C)C1CC(Nc2cccc(N3CCOC3=O)c2)C1 232551909 SWVMWMXRFHHNHF-UHFFFAOYSA-N 274.364 3.490 0 50 CGAA Cc1ccc([C@H]2CCCCN2CCn2cccn2)o1 124755065 CTWKIFORNFHDOC-CQSZACIVSA-N 259.353 3.012 0 50 CGAA Cc1cccc(COc2ccc3c(c2)NC(=O)CC3)c1 159052709 JBQIBDDWVMKDBQ-UHFFFAOYSA-N 267.328 3.459 0 50 CGAA CC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1C 50775 SCHQLCFITYFCAX-UHFFFAOYSA-N 265.316 3.216 0 50 CGAA Cc1nc2cc(NC(=O)c3ccccc3)ccc2n1C 188671 YUSQINFIOBCHFF-UHFFFAOYSA-N 265.316 3.134 0 50 CGAA CC(=O)Nc1ccc2c(c1)nc(C)n2Cc1ccccc1 196208 GYMAPSSHLMVZCT-UHFFFAOYSA-N 279.343 3.351 0 50 CGAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cccc(C)c2)C1 237563 QGQLKOUZWNKRDE-QGZVFWFLSA-N 288.435 3.075 0 50 CGAA Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1 266458 PYRRLQDLOSQHRA-UHFFFAOYSA-N 283.327 3.327 0 50 CGAA C[C@@H]1CCc2sc3ncnc(N4CCCC4)c3c2C1 306917 PNGKVYRSEAVJAO-SNVBAGLBSA-N 273.405 3.416 0 50 CGAA O=c1c2ccccc2ncn1CCNc1ccccc1Cl 408122 UVUKYWLGNPOARP-UHFFFAOYSA-N 299.761 3.162 0 50 CGAA S=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1 472363 UGCXYBULZQHULY-UHFFFAOYSA-N 276.188 3.001 0 50 CGAA CCCN1CCC(N[C@H](C)c2ccc(F)cc2)CC1 757224 CKHJWDYYBWJWKB-CYBMUJFWSA-N 264.388 3.351 0 50 CGAA CCCCN(CC)S(=O)(=O)c1c(C)cc(C)cc1C 2739665 QFSGFLQEDGRXRF-UHFFFAOYSA-N 283.437 3.423 0 50 CGAA CCCn1nccc1Nc1ncccc1NC(=O)C(C)C 2356158634 SOEWQZUVNLJRSN-UHFFFAOYSA-N 287.367 3.026 0 50 CGAA N=c1sccn1CC(=O)c1ccc2ccccc2c1 4343564 FUYVOGXSMZMOSN-UHFFFAOYSA-N 268.341 3.065 0 50 CGAA O=C(Nc1ccccc1)c1ccc(NC(=O)C2CC2)cc1 4842965 QIUXEPPLRNTIAM-UHFFFAOYSA-N 280.327 3.287 0 50 CGAA O=C(Nc1cccc(F)c1)[C@H]1COc2ccccc2C1 8843801 DZIBPPPEUWGNNW-GFCCVEGCSA-N 271.291 3.016 0 50 CGAA Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)[nH]c21 9115939 IOVZZSHZPJCDON-UHFFFAOYSA-N 287.750 3.292 0 50 CGAA CCCCN1CCC(Cc2nncn2-c2ccccc2)CC1 55254829 CBDAIIUYEHIJHF-UHFFFAOYSA-N 298.434 3.322 0 50 CGAA CN(C)C1(CNC(=O)c2ccc(Cl)cc2)CCCCC1 27579790 NROYLFLWMSYSMA-UHFFFAOYSA-N 294.826 3.334 0 50 CGAA in-vitro COc1ccc([C@H](NC2CCN(C)CC2)C(C)C)c(F)c1 421821444 RKJUPYRFOUJJTO-QGZVFWFLSA-N 294.414 3.215 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1 100559709 CTCQPEXAXPGKMY-SDADXPQNSA-N 281.355 3.005 0 50 CGAA CCOc1c(Cl)cc(CNC(C)(C)CO)cc1Cl 10473859 ZZOMFEXLWWVHBY-UHFFFAOYSA-N 292.206 3.253 0 50 CGAA c1ccc(CC[C@H]2CN(Cc3ccoc3)CCO2)cc1 65418765 WTGKUAOHQDCUQU-KRWDZBQOSA-N 271.360 3.113 0 50 CGAA CC(C)c1cc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)n(C)n1 437402771 HXGJBWIPPZXSGG-SHTZXODSSA-N 297.402 3.220 0 50 CGAA C[C@H]1C[C@H]1c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1 127853451 BOPOGXYKCMZOAC-GXFFZTMASA-N 298.342 3.460 0 50 CGAA Cc1oncc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 132578807 IFEMXCHRHKLRTA-UHFFFAOYSA-N 294.376 3.081 0 50 CGAA CC1=CC[C@@H]2CN(C(=O)c3cccc(O)c3C)C[C@@H]2C1 219451372 GPGNCMQFSKPXSI-KGLIPLIRSA-N 271.360 3.129 0 50 CGAA Cc1ccsc1-c1nccn1Cc1nccs1 82120942 OHHORXCSPKTNJK-UHFFFAOYSA-N 261.375 3.425 0 50 CGAA Nc1cccc(C(=O)N(CCc2cccc(F)c2)C2CC2)c1 178564940 WEHRWERZBVKIDY-UHFFFAOYSA-N 298.361 3.255 0 50 CGAA CCOC(=O)c1cc(Br)nc2ccccc12 140309748 IQJKYCHWBUYDMK-UHFFFAOYSA-N 280.121 3.174 0 50 CGAA COc1ccc(C)nc1C[C@@H]1COc2c(cccc2OC)C1 95374511 GPLVPKSGPMFROI-CYBMUJFWSA-N 299.370 3.201 0 50 CGAA Cn1ccnc1-c1cccc(C(=O)NCC2=CCCCC2)c1 426382927 OHLRUYKDFSWWST-UHFFFAOYSA-N 295.386 3.317 0 50 CGAA CCc1nnc(NCCCc2nc3ccccc3s2)o1 95387396 HJLZXGCENNXQIB-UHFFFAOYSA-N 288.376 3.286 0 50 CGAA CCOc1ccc(NC(=O)NCCCSC)c(F)c1 96142112 FRATXMIAYSPXBQ-UHFFFAOYSA-N 286.372 3.099 0 50 CGAA CCN(CC)[C@H]1CCN(c2nc(C(F)(F)F)cs2)C1 269353611 KNHHCWKIXZHCDW-VIFPVBQESA-N 293.358 3.082 0 50 CGAA COC(=O)c1cc(Cl)cc(Cl)c1OC(F)F 263623143 FAQSSKJJWZAJAV-UHFFFAOYSA-N 271.046 3.381 0 50 CGAA Clc1cc(Br)c(Br)cn1 261494084 PMFRDCWAWXYNGG-UHFFFAOYSA-N 271.339 3.260 0 50 CGAA Fc1cccc(-c2cc(CN[C@@H]3CCCSC3)on2)c1 534669251 IWUKXDWXHKNVHS-CYBMUJFWSA-N 292.379 3.466 0 50 CGAA Cc1noc(C(C)C)c1C(=O)N[C@@H]1CCc2ccccc2C1 299265157 KCDWUCZDTNIRJI-OAHLLOKOSA-N 298.386 3.394 0 50 CGAA CCn1ccc2c(CN(C)C[C@H]3CCOC3)cccc21 823587857 JBCRFYMOVQXFGQ-CQSZACIVSA-N 272.392 3.130 0 50 CGAA CC[C@H](c1ccc(C)cn1)n1cnc2cccc(F)c2c1=O 584898790 IRAURHNASKXTJK-OAHLLOKOSA-N 297.333 3.238 0 50 CGAA Cc1nnc([C@@H](C)N2CCC[C@H](c3ccncc3)CC2)o1 952880998 FQVWIEFJHLWHIE-OCCSQVGLSA-N 286.379 3.104 0 50 CGAA N=c1[nH]cncc1-c1ccc(-c2ccc3c(c2)CCN3)cc1 1875349351 UOXMLGOKAQYESP-UHFFFAOYSA-N 288.354 3.191 0 50 CGAA Cn1c(CO)nc2ccc(-c3ccc(F)c(F)c3F)cc21 1875320507 RSRCJIDJKIFSGF-UHFFFAOYSA-N 292.260 3.150 0 50 CGAA C=CC(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 1875367390 BUOWSEYXPYXNPJ-UHFFFAOYSA-N 277.327 3.434 0 50 CGAA CCOCC(C)(C)CNC(=O)Cc1sc(C)cc1C 890972423 HSSPTTZACYMPQG-UHFFFAOYSA-N 283.437 3.086 0 50 CGAA FC(F)(F)c1ccc(-n2cc([C@H]3CCCCN3)nn2)cc1 899727406 GCZWMXIZJQSSJV-GFCCVEGCSA-N 296.296 3.101 0 50 CGAA COc1cccc(CNCCc2ccccc2OC)c1 19855980 DMGHHYSUYWQNMM-UHFFFAOYSA-N 271.360 3.036 0 50 CGAA Fc1ccc(F)c([C@H]2CCCN(Cc3cncnc3)C2)c1 188044461 CGZMRVTXPDQCPK-ZDUSSCGKSA-N 289.329 3.134 0 50 CGAA CCOc1cc(CN(C)CCSC)cc(Cl)c1O 225421266 RSZUBTTVQSLMBU-UHFFFAOYSA-N 289.828 3.239 0 50 CGAA CCCn1nccc1NC(=O)c1ccc2scnc2c1 1529159248 RAHFUZCJUVJPHF-UHFFFAOYSA-N 286.360 3.155 0 50 CGAA O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2 5611254 MRZUECJGWKYVBY-UHFFFAOYSA-N 269.319 3.496 0 50 CGAA CCCCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 12138569 CXPDQKSPZCRRBN-UHFFFAOYSA-N 276.380 3.201 0 50 CGAA CCNCc1ccc(OCc2ccc3c(c2)OCO3)cc1 15356897 VLQWRCNBZZDPNL-UHFFFAOYSA-N 285.343 3.104 0 50 CGAA CCC(=O)N1CCO[C@H](Cc2cccc3ccccc23)C1 19760087 OENAKUKVAWWUKW-MRXNPFEDSA-N 283.371 3.020 0 50 CGAA CN1CCCN(C2CCC(C(C)(C)C)CC2)CC1 22455793 PMKQOBLBMQQFQP-UHFFFAOYSA-N 252.446 3.229 0 50 CGAA CC1(C)OC(=O)N2CCn3c(cc4ccccc43)[C@]21C 6659449 IQQNBNVCCFYSEC-INIZCTEOSA-N 270.332 3.101 0 50 CGAA Cc1nc(-c2ccc(OC[C@@H]3CCCN3)cc2)nc(C)c1C 2100545020 FMUOPNUGDZSRKH-INIZCTEOSA-N 297.402 3.200 0 50 CGAA Cc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)s1 375344 QEJCABIBIFSXEU-UHFFFAOYSA-N 293.417 3.194 0 50 CGAA C[C@H](CCc1ccccc1)NC(=O)COc1ccccc1 408585 HQIFKIVASLTXKP-OAHLLOKOSA-N 283.371 3.203 0 50 CGAA CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl 450007 YIDIZQBWUATQEG-UHFFFAOYSA-N 280.582 3.405 0 50 CGAA CCOc1cc(OCC)cc(C(=O)NCc2ccco2)c1 452107 PTUPTWPBCUANCO-UHFFFAOYSA-N 289.331 3.007 0 50 CGAA COc1ccc(CN2CC[C@H](CO)[C@@H]2C)c2ccccc12 425961152 ALLYMBGZNBXLBC-DZGCQCFKSA-N 285.387 3.051 0 50 CGAA Cc1noc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1 62578836 FHQNTNVGFNWNBO-UHFFFAOYSA-N 297.289 3.436 0 50 CGAA Cc1cc(C(C)(C)C)ccc1OCCN1CCOCC1 20118450 RGXUIUNDSMWCFT-UHFFFAOYSA-N 277.408 3.004 0 50 CGAA CCn1nc(C)c(CN[C@H](C)Cc2cccc(F)c2)c1C 67821610 VQQADPSAVMJJEB-GFCCVEGCSA-N 289.398 3.380 0 50 CGAA CC(C)Cc1nc(-c2cccc3cnccc23)n[nH]1 65398368 DWEDETFTUDWTOW-UHFFFAOYSA-N 252.321 3.218 0 50 CGAA CCc1cc(C(=O)NCCc2ccc(F)cc2)cs1 2736103 LZNOOSVFKHHMBT-UHFFFAOYSA-N 277.364 3.422 0 50 CGAA O=C(Cc1cc(F)ccc1F)OCCCOC1CCCC1 174077854 VOANLYHDVGLXTM-UHFFFAOYSA-N 298.329 3.400 0 50 CGAA CC(C)(C)CN[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 217892395 USNILLZDFJEBTP-QWHCGFSZSA-N 284.444 3.458 0 50 CGAA C[C@@H](c1cccc(-c2cncc(C(N)=O)c2)c1)N1CCCC1 32598268 DDZSWVRSWIKEEU-ZDUSSCGKSA-N 295.386 3.004 0 50 CGAA C/C(=C\c1ccccc1)CN1CCC(F)(F)[C@H](CO)C1 291023053 AODZXFUBOLKFRH-GLNPCMGASA-N 281.346 3.039 0 50 CGAA CN(CCc1ccc(C(=O)O)cc1)Cc1ccccc1 96027739 KDDROEMNTSTWJL-UHFFFAOYSA-N 269.344 3.059 0 50 CGAA Cc1cc(NC[C@@H]2CCCCO2)nc(-c2ccccc2O)n1 91665322 FETXQMDOUWORMO-ZDUSSCGKSA-N 299.374 3.139 0 50 CGAA CC(C)(C)c1nc2ncccn2c1-c1cccc(O)c1 96150072 HYOKPLUSBHVQMM-UHFFFAOYSA-N 267.332 3.399 0 50 CGAA O=C(NCc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CC=CCC1 599345172 JQFJIXOTSCRMNO-SNVBAGLBSA-N 289.766 3.189 0 50 CGAA Cc1cc(Cl)cc(C)c1OCCOCCNC(C)C 2980648 KDXBCNRNOLAPOI-UHFFFAOYSA-N 285.815 3.350 0 50 CGAA Cn1cc(CNc2c[nH]c3nccc-3c2)c(C(C)(C)C)n1 1560588865 QQCQPSYHXYEXNN-UHFFFAOYSA-N 283.379 3.158 0 50 CGAA Fc1ccc2nc(NCc3nnc(C4CC4)s3)oc2c1 894217471 ZJRGRDWZBPKBOG-UHFFFAOYSA-N 290.323 3.308 0 50 CGAA Nc1nc2ccc(Br)cc2cc1C1CC1 1775956686 LLOQSHRFFBGAJB-UHFFFAOYSA-N 263.138 3.457 0 50 CGAA CC[C@H](C)c1cc(O)nc(Cc2ccc(OC)c(F)c2)n1 1776004252 POZQKUPTHBGXFG-JTQLQIEISA-N 290.338 3.434 0 50 CGAA COCc1ccccc1C(=O)N1CC2(CCCCC2)C1 272546836 AEZNVPFUTSTSCV-UHFFFAOYSA-N 273.376 3.239 0 50 CGAA CC[C@@H]1CCC[C@H](NS(=O)(=O)CCC(C)(C)C)C1 170637314 ZRIYEVHBEQEMPV-OLZOCXBDSA-N 275.458 3.311 0 50 CGAA CCN(C(=O)Nc1ccccn1)[C@@H](C)[C@@H](O)c1ccccc1 585140051 LEMNAHVZKAFEOF-XJKSGUPXSA-N 299.374 3.058 0 50 CGAA Cc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)o1 188726876 INPBQOHZWAVVIQ-OCCSQVGLSA-N 279.380 3.077 0 50 CGAA CCCC(=O)Nc1nc2ccc(OC)cc2s1 183927 CZQSNPBCXGWFAZ-UHFFFAOYSA-N 250.323 3.044 0 50 CGAA O=C1C[C@H](c2nc3ccccc3[nH]2)CN1C1CCCCC1 11735075 AAEWZXVEEUBBMR-LBPRGKRZSA-N 283.375 3.212 0 50 CGAA COc1ccccc1C(=O)Nc1cc(C)ccc1F 13325377 DKADIVLQSCICRM-UHFFFAOYSA-N 259.280 3.395 0 50 CGAA Cc1ccc(CN2CCC(CO)(Cc3ccccc3)CC2)o1 14968482 NNZQOXFGCHSCOJ-UHFFFAOYSA-N 299.414 3.405 0 50 CGAA CCOC(=O)c1cc(-c2ccc(Cl)cc2)on1 15442926 CJQWCZKLLDAKCX-UHFFFAOYSA-N 251.669 3.172 0 50 CGAA CCCSc1nc(O)c(CC)c(=O)n1-c1ccccc1 16514123 LPEXHUFGPPQRCF-UHFFFAOYSA-N 290.388 3.003 0 50 CGAA Cc1c(C(=O)N2CC[C@H]2c2ccccc2)nc2ccccn12 1857714320 ZATVUBTZMZNIMG-HNNXBMFYSA-N 291.354 3.230 0 50 CGAA Cc1ccc(CNc2c(C)c(C)nn2CCO)cc1Cl 225522280 JSWZFVQWCBHMRR-UHFFFAOYSA-N 293.798 3.066 0 50 CGAA O=C(c1[nH]c2ccccc2c1Cl)N1C[C@@H]2CCC[C@@H]21 523401800 WJVVJCKXFOQPHS-CABZTGNLSA-N 274.751 3.446 0 50 CGAA CCn1nccc1NC(=O)N[C@H](C)c1ccc(C)c(F)c1 343544120 NKIVZNSAPACGBU-LLVKDONJSA-N 290.342 3.233 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2cccnc2)cc1 443593 WEOCMPFQYGELHM-UHFFFAOYSA-N 269.348 3.180 0 50 CGAA Cc1sc2ncnc(NCCCn3ccnc3)c2c1C 4540365 XHPOHDRVYPMQSQ-UHFFFAOYSA-N 287.392 3.007 0 50 CGAA COc1ccccc1[C@H]1CCN(Cc2ccncc2)C1 156165366 SUADLAKCMLFWMR-HNNXBMFYSA-N 268.360 3.080 0 50 CGAA COCCOc1ccc(-c2nc(C)c(C)c(C)n2)cc1 2100539760 XEWTZMAZIYGVSL-UHFFFAOYSA-N 272.348 3.094 0 50 CGAA CCCc1onc(C)c1C(=O)NC(C)(C)c1nccs1 2325741338 WWOVPCLORBPHQB-UHFFFAOYSA-N 293.392 3.057 0 50 CGAA CCN(CC)c1cc(C)nc(NCc2ccccc2)n1 122998 MDHHLNYVFLXHEA-UHFFFAOYSA-N 270.380 3.243 0 50 CGAA CSc1nn(-c2ccccc2)c(C)[n+]1-c1ccccc1 156078 LNVIUOFYRLPMIF-UHFFFAOYSA-N 282.392 3.179 0 50 CGAA Cc1cccc2c(C(N)=O)c3c(nc12)[C@H](C)CCC3 390038 ZPUSZXKGXKOYFK-SNVBAGLBSA-N 254.333 3.082 0 50 CGAA COC(=O)c1cccc(NC(=O)c2ccccc2C)c1C 581771 IJUKWLYCOGRNCY-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA Cc1cc(=O)c2cc(NC(=O)c3ccccc3)ccc2[nH]1 4813412 QJQIKJNNIWEICV-UHFFFAOYSA-N 278.311 3.089 0 50 CGAA CCNCCOc1c(C)cc(Br)cc1C 6703067 HVBGAPWRBAIEFL-UHFFFAOYSA-N 272.186 3.054 0 50 CGAA Cc1ccc(NC(=O)NCCN2CCCCC2)cc1Cl 6741335 LITPOYHGPXVFFE-UHFFFAOYSA-N 295.814 3.256 0 50 CGAA Cc1ccccc1CSc1nc(-c2ccncc2)n[nH]1 6973560 PNJOIEGKTZBTEJ-UHFFFAOYSA-N 282.372 3.467 0 50 CGAA C[C@H](c1cccs1)N(C)C(=O)COc1ccc(F)cc1 53314176 YQFFTPXHPINHOE-LLVKDONJSA-N 293.363 3.486 0 50 CGAA CC(=O)c1cnc(N2c3ccccc3C[C@@H]2C)nc1C 9096644 MQSXWIMYRNVMBQ-JTQLQIEISA-N 267.332 3.070 0 50 CGAA Fc1ccc(-c2ccc(NCc3cccnc3)nn2)cc1 20719865 ZMGFFDFXBYIHKD-UHFFFAOYSA-N 280.306 3.290 0 50 CGAA O=C(NC1CCCCC1)c1ccccc1-c1ncc[nH]1 20205315 RAIMCAYALLXSSN-UHFFFAOYSA-N 269.348 3.139 0 50 CGAA Clc1ccc(Cc2nc([C@H]3CCOC3)no2)c(Cl)c1 328595833 GCCAQJUGRRMEQP-VIFPVBQESA-N 299.157 3.471 0 50 CGAA c1ccc(CCc2n[nH]c(-c3n[nH]c4ccccc34)n2)cc1 65371267 QTPQGXXSCIISDP-UHFFFAOYSA-N 289.342 3.133 0 50 CGAA CCOC(=O)c1cccnc1-c1cnc2ccccc2c1 67740887 AUNCBTKHXDGWPA-UHFFFAOYSA-N 278.311 3.474 0 50 CGAA CCOC(=O)C(F)(F)c1ccccc1Br 65337346 RTNVPBUMFKGBIX-UHFFFAOYSA-N 279.080 3.104 0 50 CGAA in-vitro Cc1ccc(NC(=S)N[C@H](C)c2cn(C)nc2C)cc1 6966269 SPSPZVLUMGKZTP-LLVKDONJSA-N 288.420 3.085 0 50 CGAA Cn1nc(C(F)(F)F)c2c(Br)cccc21 211176641 PSTXXZGANRZDMH-UHFFFAOYSA-N 279.059 3.355 0 50 CGAA CC(C)c1nc(CN(C)C(=O)c2ccco2)cs1 77422713 VFRSQEMNJGNKBO-UHFFFAOYSA-N 264.350 3.132 0 50 CGAA Clc1cccc2c3c([nH]c12)CCN(C[C@H]1CCOC1)C3 72439601 JKAZZIJKGKWYHG-LLVKDONJSA-N 290.794 3.216 0 50 CGAA CCC[C@@H](C)NC(=O)Cc1ccc(Cl)cc1F 72117259 SDTHQPUMMKFBMZ-SECBINFHSA-N 257.736 3.326 0 50 CGAA O=C(c1cccnc1)N1CC[C@H](CC2CCCC2)C1 225448220 FAVPKEWOXJGXLN-CQSZACIVSA-N 258.365 3.124 0 50 CGAA COCc1cccc(CC(=O)N2CC3(CCC3)[C@@H]2C2CC2)c1 291102833 LWBZNANRBVKGNL-SFHVURJKSA-N 299.414 3.167 0 50 CGAA CC(C)N(c1c(F)c(F)nc(F)c1F)C(C)C 44126490 STHNWYOHPWOKDZ-UHFFFAOYSA-N 250.239 3.261 0 50 CGAA Cc1cc(=O)c2cccc(-c3cccc(N)c3)c2[nH]1 96163946 QKIQTWYNNCBKGN-UHFFFAOYSA-N 250.301 3.086 0 50 CGAA C[C@H](c1cccc(-c2ccc3nc[nH]c(=O)c3c2)c1)N(C)C 96142311 RLUNXGBQCZAZPC-GFCCVEGCSA-N 293.370 3.213 0 50 CGAA CNc1nc(C)cc(-c2ccc(OC)c3ncccc23)n1 97813819 NYGRZSWNTOOMTA-UHFFFAOYSA-N 280.331 3.051 0 50 CGAA Cc1ccccc1[C@H]1CCCN1C(=O)CCCc1cn[nH]c1 96139163 KRTXVIINPNBYKX-QGZVFWFLSA-N 297.402 3.405 0 50 CGAA Cc1cccn2cc(C(=O)N3CCC[C@H]3c3ccco3)nc12 97594878 NHLKJOFFCJBJLI-AWEZNQCLSA-N 295.342 3.213 0 50 CGAA Cc1cc([C@@H]2CCCCN2CCc2ccccn2)no1 244899478 ZKMSTUGBJJBARY-INIZCTEOSA-N 271.364 3.148 0 50 CGAA COc1cccc([C@H]2CCN2Cc2nc(C)cs2)c1 244900153 ZXABLNVXIQHISP-CQSZACIVSA-N 274.389 3.407 0 50 CGAA c1ccc(CNC[C@@H]2CCCN3CCCC[C@H]23)cc1 604399761 XYIRDIWHEQVFMV-DLBZAZTESA-N 258.409 3.041 0 50 CGAA biogenic COC(=O)C(C)(C)[C@H](N[C@H]1CCSC1)c1ccccc1 952884372 ZJAZPCMCWWSXRU-UONOGXRCSA-N 293.432 3.022 0 50 CGAA CC(=O)Nc1ccc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1 1875252406 QZJJGSIWFQALOT-JDPPGYRCSA-N 285.387 3.228 0 50 CGAA CCC(=O)[C@H]1CCCCN1C(=O)c1cccc2ncccc12 170599370 ABFVUWBOJIGIMD-MRXNPFEDSA-N 296.370 3.209 0 50 CGAA CCc1ccc(CN[C@@H](CC)c2cnn(CC)c2)o1 170665287 CDAXIBYIGZSGHR-HNNXBMFYSA-N 261.369 3.299 0 50 CGAA CSCCCC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 170632904 VJJQWQSODLSRRA-LALPHHSUSA-N 269.454 3.461 0 50 CGAA C[C@@H]1CC[C@H](C(=O)O)N1Cc1cccc(-c2cccnc2)c1 650795115 PCOKOYQYGWRBJO-CXAGYDPISA-N 296.370 3.186 0 50 CGAA Cc1ccc(CN(Cc2ccccc2C(=O)O)C2CC2)o1 652387732 PBIWUKXXLMHPIU-UHFFFAOYSA-N 285.343 3.451 0 50 CGAA Cc1nnc(N2CCC[C@]3(CCC[C@H]3O)C2)c2ccccc12 1704330085 WNPJMOPKYMPZLM-SJLPKXTDSA-N 297.402 3.070 0 50 CGAA CN(C)c1nc(N[C@H]2CCCc3ccccc32)ncc1F 1704332921 VCRPWEXMTXTJOL-AWEZNQCLSA-N 286.354 3.171 0 50 CGAA CC[C@@]1(O)CCC[C@@H]2CN(c3nc(C)c(C)s3)C[C@@H]21 1704339687 WQCBEWINFYZHFW-VNHYZAJKSA-N 280.437 3.137 0 50 CGAA COc1ccc(F)c(-c2nccn2C2CCOCC2)c1 1857668720 YEUOINGEIHXMBG-UHFFFAOYSA-N 276.311 3.049 0 50 CGAA Oc1ccc(O)c(Cc2nc3ccccc3s2)c1 167339 ATJOCWHSJVOJDA-UHFFFAOYSA-N 257.314 3.298 0 50 CGAA O=C(O)c1cc(Cl)cc(Br)c1Cl 28278249 WUZLROIBULTHKS-UHFFFAOYSA-N 269.909 3.454 0 50 CGAA C[C@@]12C[C@H]1CN(C1CCN(c3ccccc3F)CC1)C2 1772812336 FYOJCYXXXFOAEV-GUYCJALGSA-N 274.383 3.136 0 50 CGAA O=C(OCc1cccc(Cl)c1)c1ccc2c(c1)OCO2 5014164 FLTCBDDLDHAYPJ-UHFFFAOYSA-N 290.702 3.426 0 50 CGAA CCN(CC)CCCNCc1ccc(SC)cc1 13734479 QISSGZCKABHJRB-UHFFFAOYSA-N 266.454 3.230 0 50 CGAA COc1cccc(NC(=O)Cc2ccc(OC)c(C)c2)c1 13972011 KKCQOEWKXBNIEU-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA COc1ccc(-c2nonc2-c2ccc(OC)cc2)cc1 16666999 GLGBZVUSHBPCMJ-UHFFFAOYSA-N 282.299 3.421 0 50 CGAA Clc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1 19363630 UZKBSZSTDQSMDR-QGZVFWFLSA-N 286.806 3.335 0 50 CGAA in-vitro CN(C)Cc1ccc(-c2ccc3c(c2)NC(=O)CC3)cc1 846779869 QGLXKJWFFJKYRP-UHFFFAOYSA-N 280.371 3.300 0 50 CGAA O=C(NC1CCCC1)c1ccc(Br)cc1 75740 IPHFDTAHDKYHRW-UHFFFAOYSA-N 268.154 3.122 0 50 CGAA in-vitro Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2ccc(CN)o2)C1 237359412 OONKTZZHPYQJPQ-KGLIPLIRSA-N 298.386 3.065 0 50 CGAA C[C@@H]1CCC[C@H](N2CCN(Cc3ccccc3)CC2)C1 19637316 NSCVTMGYYPFBSJ-AEFFLSMTSA-N 272.436 3.383 0 50 CGAA O=C(Nc1cnc2c(F)cccc2c1Cl)[C@H]1CCCO1 585124930 AIIODMXDHIOCND-LLVKDONJSA-N 294.713 3.145 0 50 CGAA CC(C)(C)OC(=O)N1CCC(=O)[C@@H](C2CCCC2)C1 164458039 JQUSMNKYLKCTHR-GFCCVEGCSA-N 267.369 3.003 0 50 CGAA in-vitro CC1(C)CC[C@@H](N2CCN(CCc3ccccc3)CC2)C1 1258605292 SYAADMANSVNOHH-GOSISDBHSA-N 286.463 3.425 0 50 CGAA Cc1nc(NC[C@H]2CCCO2)c2c(C)c(C)sc2n1 383041 DRMMGUFBHCAJBJ-LLVKDONJSA-N 277.393 3.207 0 50 CGAA COc1ccc(NC(=O)NC2CCCCC2)c(OC)c1 375724 YESKRVKCJWCJLN-UHFFFAOYSA-N 278.352 3.158 0 50 CGAA O=C(N[C@H](C1CCC1)C1CC1)c1cc(Cl)ccn1 325144451 FPVKOPHHAMFTTN-CYBMUJFWSA-N 264.756 3.044 0 50 CGAA COc1ccc(C(=O)[C@H](CC(=O)O)c2ccccc2)cc1 395772 MGCVPSHTOBBDSI-OAHLLOKOSA-N 284.311 3.136 0 50 CGAA COc1cc(C)c(S(=O)(=O)NC(C)(C)C)cc1C(C)C 4727652 ZDVJTYATEYHFSM-UHFFFAOYSA-N 299.436 3.204 0 50 CGAA Cc1ccc(-c2noc(C[C@H](C)C3CCNCC3)n2)s1 843239261 AZVWLPKIPWLOTC-JTQLQIEISA-N 291.420 3.285 0 50 CGAA O=C(OC[C@H]1CCC[C@H](F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2 2325781208 XKWGVCGJMKLZPZ-QSLWVIQJSA-N 270.344 3.016 0 50 CGAA c1cc(CN2CC[C@H]2C2CC2)cc(-c2cncnc2)c1 2325788438 GQCDUZDARWRKGA-KRWDZBQOSA-N 265.360 3.128 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2ccncc2)cc1 433648 WCOMJXUHHBNWKC-UHFFFAOYSA-N 269.348 3.180 0 50 CGAA O=C(NCCc1cccc(Cl)c1)C1CCCC1 460645 IVFNDAYCQVBMPU-UHFFFAOYSA-N 251.757 3.189 0 50 CGAA CC[C@@H](Oc1ccccc1)C(=O)NCc1ccc(F)cc1 580034 WMFNDGOUMIDOHV-MRXNPFEDSA-N 287.334 3.300 0 50 CGAA Cc1cc(C)n(CCOc2ccc(Br)cc2)n1 615461 YLBXYSSIGICVJD-UHFFFAOYSA-N 295.180 3.341 0 50 CGAA CC1(C)COC(Cc2ccc(Br)cc2)=N1 2172379 GGGPTRNPZNKRFM-UHFFFAOYSA-N 268.154 3.199 0 50 CGAA Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C 3295227 MJJRIGBITRRRCF-UHFFFAOYSA-N 281.421 3.305 0 50 CGAA Cc1cccc2cc(CO)c(-c3ccc(CCN)cc3)nc12 2356168987 RKNHWEBATUROOR-UHFFFAOYSA-N 292.382 3.204 0 50 CGAA COc1ccc(CNC(=O)Nc2ccccc2F)cc1 4539233 XXJHJGDOHXWRAK-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA O=[S@](NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 4831845 VMNLISQDQZBLRN-LIPMGJPUSA-N 289.444 3.409 0 50 CGAA Cc1ccccc1CC(=O)Nc1ccc(Cl)cn1 6698475 IWDUHWLHTIOCJE-UHFFFAOYSA-N 260.724 3.225 0 50 CGAA CCOc1ccccc1NC(=O)Nc1ccncc1 6699577 SGXXNMCKKKZBSO-UHFFFAOYSA-N 257.293 3.124 0 50 CGAA COc1cccc(NC(=O)N[C@H]2CCCC[C@@H]2C)c1 6742481 NEXRKNUCOVWCRT-FZMZJTMJSA-N 262.353 3.395 0 50 CGAA O=c1[nH]c(SCCOc2ccccc2)nc2ccccc12 8584506 IXGWSUXVILNCAV-UHFFFAOYSA-N 298.367 3.094 0 50 CGAA CCCc1cnc(C)nc1-c1cccc(NC(C)=O)c1 67956359 UWLWHNKNFFCLDZ-UHFFFAOYSA-N 269.348 3.363 0 50 CGAA O=C(O)c1cc(-c2cccs2)nn1-c1ccccc1F 25761198 IICCRAVFRIOSIU-UHFFFAOYSA-N 288.303 3.438 0 50 CGAA CCC[C@@]1(C(=O)OC)CCCCN1C(=O)OC(C)(C)C 66324396 ACCSOWWLGHVVHE-HNNXBMFYSA-N 285.384 3.119 0 50 CGAA C[C@H]1CC(Nc2cncc(Br)c2)C[C@H](C)O1 300761537 LHMQSNXJWBVOED-IUCAKERBSA-N 285.185 3.212 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)N1CCCCCC1 2773796 RMROTYIIIOFELH-HNNXBMFYSA-N 261.365 3.247 0 50 CGAA CC[C@H]1CCN1Cc1nc(-c2ccc(C)c(OC)c2)no1 242324419 ZBDRWITUWJUFJP-ZDUSSCGKSA-N 287.363 3.038 0 50 CGAA O=C(NC1CCCC1)c1cc(-c2ccc(F)cc2)no1 6872523 VEQGGFXHNBRZDB-UHFFFAOYSA-N 274.295 3.153 0 50 CGAA Cc1ccccc1NC(=O)N1CC[C@@H](C2CCOCC2)C1 335315047 VUWAGGBIVNXVAU-OAHLLOKOSA-N 288.391 3.275 0 50 CGAA Cc1cc(NCC2(C)COC2)cnc1N1CCCC[C@H]1C 352736366 LTFOONXOXNBZDR-CQSZACIVSA-N 289.423 3.217 0 50 CGAA CC(C)c1cccc(C(=O)N2CCC[C@@H](C)CC2)n1 353850535 PYLSVSPCENBZNW-CYBMUJFWSA-N 260.381 3.467 0 50 CGAA CCc1nn(C)c(Cl)c1CN(C)[C@H]1CCOC(C)(C)C1 216333616 DLUPDYDSZFLEIQ-NSHDSACASA-N 299.846 3.025 0 50 CGAA O=C1Nc2cccc3c(I)ccc1c23 71772189 BMXBPMBJXJMDMK-UHFFFAOYSA-N 295.079 3.010 0 50 CGAA CC1=C[C@@](O)(CCCCO[C@@H]2CCCCO2)CC1 45071811 DZHJJXWHPOXXNY-HUUCEWRRSA-N 254.370 3.171 0 50 CGAA CC1(C)CN(Cc2cc[nH]c2)Cc2ccccc2O1 290149030 KZJHARYIMVSHBQ-UHFFFAOYSA-N 256.349 3.188 0 50 CGAA CN(C(=O)Cc1cccnc1)[C@H]1CCCc2ccccc21 82109373 ZDEDDYZHOQVHBA-KRWDZBQOSA-N 280.371 3.160 0 50 CGAA Cc1c(CN[C@@H](C)c2cccc(C3CC3)c2)cnn1C 294750221 LXRIGIOIYCTMNT-LBPRGKRZSA-N 269.392 3.457 0 50 CGAA CSCc1noc(C2CCN(C3CCCCC3)CC2)n1 96163731 NZANUZAJYLEZKC-UHFFFAOYSA-N 295.452 3.445 0 50 CGAA C[C@H](CNc1ccncc1Cl)c1nccs1 182669118 AUXZTRXRFGQDIN-MRVPVSSYSA-N 253.758 3.407 0 50 CGAA CC(=O)c1ccc(-c2cc(C(=O)O)ccc2F)cc1 65350520 IOMIPPNMXIXHKC-UHFFFAOYSA-N 258.248 3.394 0 50 CGAA in-vitro C[C@@H](C(=O)Nc1ccc(O)cc1Br)C1CC1 1875273688 BUFCZWQRVIWPBJ-SSDOTTSWSA-N 284.153 3.139 0 50 CGAA C[C@@H](c1nc(COCc2ccccc2)no1)C1CC1 273875706 ODKUUKHOKQCXNU-LLVKDONJSA-N 258.321 3.300 0 50 CGAA C[C@]12COC[C@@]1(C)CN(C(=O)Nc1ccccc1Cl)C2 664353012 ZQHMWYYUVOZPLL-GASCZTMLSA-N 294.782 3.230 0 50 CGAA O=C(c1ccc(F)c(Cl)c1)N1C[C@H]2CC[C@H](C2)C1 670446541 INXYMGMGTFSVEL-AOOOYVTPSA-N 267.731 3.351 0 50 CGAA CCCC[C@H]1CN(C(=O)c2ccoc2)C[C@@H](C2CC2)O1 1615737102 QAEIVBWACOZAPR-GJZGRUSLSA-N 277.364 3.089 0 50 CGAA CCc1csc(Cn2ccnc2-c2cccc(C)n2)n1 1857673803 KTHPUJPJQDQQLA-UHFFFAOYSA-N 284.388 3.321 0 50 CGAA CCNCCOc1ccc(Cl)cc1Br 6729165 UDTKWTKLKHDRAQ-UHFFFAOYSA-N 278.577 3.091 0 50 CGAA CC(C)(C)c1nnc2sc(-c3ccc(F)cc3)nn12 5015429 KUADRFKZNWURLB-UHFFFAOYSA-N 276.340 3.289 0 50 CGAA COCCN(C)Cc1nc(-c2cccc(F)c2F)oc1C 12717319 QLNLNNIOBUKSQC-UHFFFAOYSA-N 296.317 3.006 0 50 CGAA C[C@@]12CC3CC(C(=O)Nc4nncs4)(C1)C[C@](C)(C3)C2 13119551 OFDUPFAUANTZMB-LPQUYDBWSA-N 291.420 3.473 0 50 CGAA COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1 16662350 XBPLURLJIACOAL-GDNBJRDFSA-N 252.269 3.364 0 50 CGAA in-vitro O[C@H](CNCc1c(F)cccc1Cl)c1ccccc1 19872164 AIDZBNBIURRKQG-OAHLLOKOSA-N 279.742 3.302 0 50 CGAA CN(C)Cc1ccc(Cn2ccnc2-c2ccncc2)cc1 1857728992 IRUZXFUCSVPWAW-UHFFFAOYSA-N 292.386 3.055 0 50 CGAA Oc1cc(OC(F)(F)F)ccc1Br 12359204 RHRRKORKKIVAGJ-UHFFFAOYSA-N 257.005 3.053 0 50 CGAA in-vitro COC[C@H]1CCCN(C(=O)c2ccoc2C(C)C)CC1 457072176 ZAZQOURTBMSHMB-ZDUSSCGKSA-N 279.380 3.292 0 50 CGAA c1ccc(C2CCC(NCCc3c[nH]cn3)CC2)cc1 221007 JASPEYNNQRRCJN-UHFFFAOYSA-N 269.392 3.268 0 50 CGAA FC(F)(F)Cn1ccnc1CN1CCC[C@@H]2CCC[C@H]21 230139144 QEEQRPOJMYARDI-NWDGAFQWSA-N 287.329 3.210 0 50 CGAA Cc1cccc2c(=O)oc(-c3ccc(F)cc3)nc12 52337 RTPJBFXQWBKYND-UHFFFAOYSA-N 255.248 3.303 0 50 CGAA O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)NC[C@H]1CC2CC1C2 2325842857 KUXBAJMAKIUATO-IXWGYMPFSA-N 276.424 3.158 0 50 CGAA Cc1ccccc1[C@H](C)NC1=NC[C@@H]2CC[C@@H](C)CN12 2325863713 UOBJFKDTGJRHFG-SNPRPXQTSA-N 271.408 3.116 0 50 CGAA Cn1cnc2cc(CCc3ccc(F)cc3)ccc21 2325879669 CRWHLMSHRJXQPT-UHFFFAOYSA-N 254.308 3.498 0 50 CGAA Cc1ccc(C)c(N2C(=O)c3ccccc3C2=O)c1 143193 ONMMTSFZNQMAGA-UHFFFAOYSA-N 251.285 3.104 0 50 CGAA Cc1ccccc1C(=O)NC(=S)Nc1ccccc1F 309473 LQIPSSMMFRBFLW-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA CCC(CC)C(=O)Nc1cc(OC)cc(OC)c1 453170 MQXHYLIGJYXMLW-UHFFFAOYSA-N 251.326 3.079 0 50 CGAA Cc1cccc(C(=O)OCc2cccc(F)c2)c1O 1079517 DGUZNXYRUWACOS-UHFFFAOYSA-N 260.264 3.197 0 50 CGAA C[C@@H](NC(=O)Nc1ccc(F)cc1F)c1ccncc1 2856826 YFSGVCYDTMAFKW-SECBINFHSA-N 277.274 3.243 0 50 CGAA CC(=O)c1c(C)n(C[C@H]2CCCO2)c2ccc(O)cc12 2875306 FMZACKCZWWDKRI-CYBMUJFWSA-N 273.332 3.037 0 50 CGAA COc1cc(F)ccc1-c1ccc(CN(C)C)cc1CO 2356159300 UWSVQEVYGXQPAU-UHFFFAOYSA-N 289.350 3.055 0 50 CGAA c1ccc(-c2nc(Cc3nc4ccccc4[nH]3)no2)cc1 4316601 HXDGCPFASDACPL-UHFFFAOYSA-N 276.299 3.204 0 50 CGAA CCCCCC(=O)NC1CCN(Cc2ccccc2)CC1 4749957 JIRTTYMRXHJBOX-UHFFFAOYSA-N 288.435 3.348 0 50 CGAA CCNC(=O)COc1cc(Cl)c(Cl)cc1Cl 4834325 AWJMZKJFALCQQX-UHFFFAOYSA-N 282.554 3.162 0 50 CGAA NC(=O)N1c2ccccc2C=Cc2ccc(O)cc21 6117175 QQCFBZCATDIWTH-UHFFFAOYSA-N 252.273 3.093 0 50 CGAA world CCC[C@@H](C(=O)N(C)C[C@@H]1CCCN1C)c1ccccc1 421701269 HIXKZUAJVZLVNF-DLBZAZTESA-N 288.435 3.123 0 50 CGAA Cc1ccc(Oc2ccc(CN3CCCC3)cc2F)nn1 67934409 ZVTPRLVFYBBJEP-UHFFFAOYSA-N 287.338 3.312 0 50 CGAA OCCN(Cc1ccccc1)[C@@H]1CCc2ccccc2C1 23283225 JSJWXNSTZJZLNG-LJQANCHMSA-N 281.399 3.038 0 50 CGAA CSCC[C@H]1c2nc[nH]c2CCN1CCC(F)(F)F 67641803 OXVRVRCPDRMHGG-JTQLQIEISA-N 293.358 3.014 0 50 CGAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccc(Cl)nc1 241588051 OZFSNZJTFSPFIL-PEBLQZBPSA-N 290.794 3.290 0 50 CGAA O=C(CC1CCC(C(F)(F)F)CC1)NCc1ccno1 330827106 SGPMWEHQDKXRNY-UHFFFAOYSA-N 290.285 3.050 0 50 CGAA COc1cc(-c2ccc(C)c(C)n2)cc(OC)c1OC 65488018 PDPYJHOCCNXIHI-UHFFFAOYSA-N 273.332 3.391 0 50 CGAA Cc1cscc1NC(=O)N[C@H]1C[C@@H](C)n2ccnc21 333576768 ZCOHQPZJBOQVLO-ZJUUUORDSA-N 276.365 3.081 0 50 CGAA Cc1ccc(C)c(NC(=O)N(C)[C@@H]2CCN(C)C[C@@H]2C)c1 128408853 KPKROXMTAUIFNU-GOEBONIOSA-N 289.423 3.107 0 50 CGAA Cc1cccc2c1OCC[C@@H]2N[C@@H](C)[C@@]1(C)CCCO1 252493625 NEURMEGUEHENPW-JLJPHGGASA-N 275.392 3.366 0 50 CGAA O=C(Nc1cccc(CN2CCCC2)c1)c1ccncc1F 78084076 NCNIBHYHJXCNAR-UHFFFAOYSA-N 299.349 3.069 0 50 CGAA COCCC1(C(=O)N2C[C@H](c3cccs3)C[C@H]2C)CC1 362223114 VCFKLKAOIFBTKC-CHWSQXEVSA-N 293.432 3.269 0 50 CGAA CCCN1CCC[C@H]1c1nc(Cc2ccccc2)no1 361794809 BYDJOKDISHEDPV-AWEZNQCLSA-N 271.364 3.207 0 50 CGAA COC(=O)c1ccc2c(c1)nc(C)n2C1CCCC1 75972782 SMFJFPUVXDQACU-UHFFFAOYSA-N 258.321 3.246 0 50 CGAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1cccc(O)c1 71281113 YTXIQIWONRPRGL-LBPRGKRZSA-N 271.320 3.293 0 50 CGAA Cc1noc(C)c1CCCNc1ccc2cc[nH]c2n1 72421715 KVSTVRWJTFJCPJ-UHFFFAOYSA-N 270.336 3.212 0 50 CGAA c1cncc(-c2ccc(CN3CCCCC3)cn2)c1 426383200 ZWGDLOVEMRQRFJ-UHFFFAOYSA-N 253.349 3.130 0 50 CGAA C[C@@H](NCCC(=O)NCc1ccccc1)c1ccsc1 178254976 SXNJJTXPHLSVQA-CYBMUJFWSA-N 288.416 3.105 0 50 CGAA CC1(C)CN(c2cncc(Br)c2)CCS1 135070484 GQMGMVFVFYGXSP-UHFFFAOYSA-N 287.226 3.176 0 50 CGAA CC[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1cnn(C)c1 223331997 PNDNNRYPCQGZDE-QGZVFWFLSA-N 297.402 3.180 0 50 CGAA Nc1c(Br)c(C2CC2)nn1-c1ccccc1 83315680 JDTMSEASYQHCTA-UHFFFAOYSA-N 278.153 3.094 0 50 CGAA C[C@H](NC(=O)N1CC(c2ccccn2)C1)C1CCCCC1 426701646 QNARJFGCFACHGP-ZDUSSCGKSA-N 287.407 3.159 0 50 CGAA C[C@H]1[C@H](C)CCC[C@H]1N(CCCN)Cc1ccco1 242750558 ZSXDGBYADISEHJ-IJEWVQPXSA-N 264.413 3.255 0 50 CGAA CC(C)c1nc2c([nH]1)C[C@@H](C(=O)Nc1ccsc1)CC2 299742317 BDMUZGYPAJIJMP-JTQLQIEISA-N 289.404 3.338 0 50 CGAA Cc1nc(Cl)ccc1NC(=O)N[C@@H](C)C(F)(F)F 288745252 GSLMMSGZAMUXPG-LURJTMIESA-N 281.665 3.116 0 50 CGAA CC(C)n1cccc1C(=O)N1CC[C@@H](Oc2ccccc2)C1 299761145 SGWJOYDDZZGZPT-MRXNPFEDSA-N 298.386 3.363 0 50 CGAA c1cncc([C@H]2CCCN(c3cnc4ccccc4n3)C2)c1 585134997 SROCCDDPDNTFTK-HNNXBMFYSA-N 290.370 3.409 0 50 CGAA O=C(Cc1ccc(F)cc1Cl)N1C[C@@H]2CCC[C@H]1C2 584897122 UAQUGSZLXYMZCX-MFKMUULPSA-N 281.758 3.423 0 50 CGAA CN[C@@H](CC(C)C)C(=O)N[C@H](c1cccs1)C(C)C 1875270215 PUDJKHNISCIAHN-JSGCOSHPSA-N 282.453 3.196 0 50 CGAA Cc1cc(C)n(C[C@H](C)NCCc2cccc(Cl)c2)n1 952964333 NPNMNZFWOMHRLU-ZDUSSCGKSA-N 291.826 3.374 0 50 CGAA Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2sccc2C)c(O)n1 680402780 VQVJYMSJTZWFHM-QWRGUYRKSA-N 288.372 3.208 0 50 CGAA CCCc1cnc(C)nc1N[C@@H](C)c1cccnc1 1529144022 CRWODVYKGSNPAU-NSHDSACASA-N 256.353 3.306 0 50 CGAA O=C(/C=C/c1cccs1)N1CCc2ccccc2C1 476724 WBFDFHKJSMLLEN-BQYQJAHWSA-N 269.369 3.346 0 50 CGAA COc1cc2cc(Br)cnc2cc1OC 137830275 MJCXPYIMFFMKTK-UHFFFAOYSA-N 268.110 3.015 0 50 CGAA Cc1cc(-c2ccc(Cl)c(C(=O)O)c2)sn1 382025619 ZTPUECSVTWJLQL-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA CCOc1cc(C(=O)O)c(Cl)c(OCC)c1OCC 1776111310 NJHWHKUIPTWFSB-UHFFFAOYSA-N 288.727 3.234 0 50 CGAA CC[C@@]12C[C@H]1CN(C(=O)CCCc1ccc(OC)cc1)C2 1772806705 IYJVZACNAVJNSB-YJBOKZPZSA-N 287.403 3.276 0 50 CGAA Cc1cc(OCCCn2cncn2)ccc1C(C)C 5013251 YNBXXPGTGZOULE-UHFFFAOYSA-N 259.353 3.179 0 50 CGAA CC(C)(C)c1cc(CN2CCCCC2)c(C(=O)O)o1 5013970 FZVFSSWYOMPOBZ-UHFFFAOYSA-N 265.353 3.261 0 50 CGAA CC(C)Cc1nnc2sc(-c3cccs3)nn12 11278932 GQYFODMQSSBVPV-UHFFFAOYSA-N 264.379 3.113 0 50 CGAA COc1ccc(C=O)cc1OCCc1ccccc1 11822757 BJNXXMONEKTFJC-UHFFFAOYSA-N 256.301 3.129 0 50 CGAA COc1cc(C(=O)O)ccc1OCc1ccccc1C 11859973 MDPAFLYBGZRDFD-UHFFFAOYSA-N 272.300 3.281 0 50 CGAA O=C(Cc1ccc2ccccc2c1)NCc1cccnc1 12528250 KLQHRBMJDJHSSS-UHFFFAOYSA-N 276.339 3.094 0 50 CGAA Cc1cccc(CN2CCN(Cc3ccc(F)cc3)CC2)c1 19781581 BKCWZWZIJGMTBH-UHFFFAOYSA-N 298.405 3.452 0 50 CGAA c1nc(NC[C@H]2CCCO2)c2c3c(sc2n1)CCCC3 144676 WPCZJWYGDZBVNM-SNVBAGLBSA-N 289.404 3.161 0 50 CGAA Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1 669658965 IMGVEHNZDQMKNT-PSASIEDQSA-N 271.217 3.132 0 50 CGAA Cc1ccc([C@H](NC(=O)Nc2ccnn2C)C2CC2)cc1 253432118 VZOCKDNRCDVEME-HNNXBMFYSA-N 284.363 3.001 0 50 CGAA COC(=O)CC[C@@H]1CCc2cc(Br)ccc2O1 585164253 ZXYWUURQUYQCIZ-NSHDSACASA-N 299.164 3.096 0 50 CGAA C[C@H](C(=O)N1CCC[C@H](Nc2ccccc2)C1)C1CC1 164206187 ONOFNWDWXUNKII-BBRMVZONSA-N 272.392 3.136 0 50 CGAA O=C(c1ccc(-c2ccc(O)cc2)cc1)N1CC=CC1 1148872886 QBUCHPITRFYZEE-UHFFFAOYSA-N 265.312 3.071 0 50 CGAA O=C(O)CC[C@@H]1CCCCN1C(=O)CC1=CCCCC1 110534565 MCXSFOUYUZOYCY-AWEZNQCLSA-N 279.380 3.123 0 50 CGAA C[C@@H](O)c1nc2ccccc2n1Cc1ccccc1F 117463 DZTUFCIAIDTQLC-LLVKDONJSA-N 270.307 3.277 0 50 CGAA Nc1cccc(Oc2ncc([C@@H]3[C@H]4CCC[C@H]43)cn2)c1 2325802242 SYSUVASPTWYESP-FICVDOATSA-N 267.332 3.365 0 50 CGAA Cc1cc(NC(=O)CCNc2ccccc2)c2[nH]cnc2c1 2325865350 ZAWZGLCJRFBSAN-UHFFFAOYSA-N 294.358 3.312 0 50 CGAA NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 122434 CWRWOECVPKDZIC-UHFFFAOYSA-N 288.216 3.380 0 50 CGAA COc1ccc([C@@](O)(c2ccccc2)C2CC2)cc1 162143 SIRULVGQLZGELT-QGZVFWFLSA-N 254.329 3.341 0 50 CGAA COc1ccccc1OCc1nc2ccccc2[nH]1 202640 MWKOUPJMMYDGLH-UHFFFAOYSA-N 254.289 3.151 0 50 CGAA CN1c2ccccc2N(Cc2ccccc2)C(=O)C1(C)C 237990 JPVIQNUBZQPQNR-UHFFFAOYSA-N 280.371 3.448 0 50 CGAA CCN(CC)CCOC(=O)Nc1cc(C)cc(C)c1 1590477 HEJRVPIJCGMJFH-UHFFFAOYSA-N 264.369 3.194 0 50 CGAA CCN(CC)C(=O)c1cc(-c2cccc(Cl)c2)on1 3908262 NHORRWQVADBWEC-UHFFFAOYSA-N 278.739 3.477 0 50 CGAA COc1ccc(C2=NN(c3ccccc3)CC2)cc1 4011740 RRUQCQQERUSQFJ-UHFFFAOYSA-N 252.317 3.310 0 50 CGAA CCCCOCCCNC(=O)CSc1ccccc1 4819550 MRGGJOYKBJRXTJ-UHFFFAOYSA-N 281.421 3.102 0 50 CGAA CCCn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21 9926710 SMIOUJGOHUSECF-UHFFFAOYSA-N 286.375 3.078 0 50 CGAA C[C@H]1CN(CCCOc2ccc3c(c2)CCC3)C[C@H](C)O1 20639573 XFMFYWCOITWHHB-GJZGRUSLSA-N 289.419 3.053 0 50 CGAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(N)=O)(C4)C2)C3)cc1 100846086 CKUSGSWCGNIOSP-JDPPGYRCSA-N 269.388 3.318 0 50 CGAA O=c1cc(-c2ccc(F)cc2)nc(S)n1-c1ccccc1 100726160 XJXDYLBXQFCXCK-UHFFFAOYSA-N 298.342 3.327 0 50 CGAA CCCc1nnc(S)n1-c1cc(Cl)ccc1C 6391294 DLZNXEAMZCTZCD-UHFFFAOYSA-N 267.785 3.470 0 50 CGAA Oc1ccc(Br)c(CNCc2ccoc2)c1 124661730 MHERIQYLDHYGOV-UHFFFAOYSA-N 282.137 3.038 0 50 CGAA c1ccc(-c2nnc(-c3noc([C@@H]4CCCCO4)n3)o2)cc1 333769263 XLFDALNALXVQTN-NSHDSACASA-N 298.302 3.028 0 50 CGAA CCC1(CC)[C@@H](OC(=O)CC[C@H]2CCCO2)C[C@H]1OC 252478013 ZTQQFVAIFORKGO-MCIONIFRSA-N 284.396 3.083 0 50 CGAA COC(=O)Cc1cc(C(F)(F)F)ccc1Br 216785997 KDILYTLSFXYMOU-UHFFFAOYSA-N 297.070 3.183 0 50 CGAA CS[C@H]1CCCCN(c2nccc(C(F)(F)F)n2)C1 154664363 PFSJGABYYXFFKN-VIFPVBQESA-N 291.342 3.217 0 50 CGAA CC/C=C/CC(=O)N1CCC[C@@]2(CCCN(CC)C2)C1 71708011 BGEZZASLRQQOJO-FUTAKVPZSA-N 278.440 3.067 0 50 CGAA Cc1ccccc1CC(C)(C)NC(=O)c1ccc(CN)cc1 158460504 HLOCDMVDLGPVFB-UHFFFAOYSA-N 296.414 3.205 0 50 CGAA COc1cccc(NC(=O)[C@H](C)c2ccccc2)c1 136071406 UBVRLUYUVSIZKQ-GFCCVEGCSA-N 255.317 3.437 0 50 CGAA CC[C@H](NC(=O)c1nccc2ccccc12)c1ncc(C)[nH]1 426370173 AHFUCXFUPVOCCB-AWEZNQCLSA-N 294.358 3.147 0 50 CGAA FC(F)(F)/C(Br)=C/Br 64370188 DCJYYAUJHDDEAA-UPHRSURJSA-N 253.843 3.180 0 50 CGAA in-vitro Cc1cncc(CCC(=O)N2CC3(CCC3)[C@H]2C2CC2)c1 294743120 PJWICIWZGBSDHU-QGZVFWFLSA-N 284.403 3.114 0 50 CGAA Cc1nc(CC2CCCC2)n(-c2ccncc2C)n1 91693979 JDBBSWMRBPTXCJ-UHFFFAOYSA-N 256.353 3.012 0 50 CGAA Cc1nc([C@@H]2CCCN2Cc2cc3ccccc3o2)n[nH]1 97307627 SGWFCPLAIJMWOZ-AWEZNQCLSA-N 282.347 3.196 0 50 CGAA CNc1nc(C)cc(-c2cccc([C@@H](C)N(C)C)c2)n1 97660486 FUWXDZKMKCITKX-GFCCVEGCSA-N 270.380 3.116 0 50 CGAA CC[C@@H]1CN(C(=O)[C@H]2CCOC2)CC[C@H]1c1ccccc1 245430758 NSFJBMMIKYILNG-HYVNUMGLSA-N 287.403 3.065 0 50 CGAA C[C@H](CO)n1cnc(-c2ccccc2)c1[C@H]1CC12CC2 1875269322 WPNLNZKMPVMUSI-TZMCWYRMSA-N 268.360 3.371 0 50 CGAA COc1cccc(C)c1C(=O)N[C@H](C)c1ccc(O)cc1 952982311 OCJSJBZRAQTSQO-GFCCVEGCSA-N 285.343 3.200 0 50 CGAA Cc1cccc(CN(C)C[C@H](C)CN2CCCC2)c1 952873769 OGYFCRVHRGLKMG-INIZCTEOSA-N 260.425 3.159 0 50 CGAA Cc1cccc(N2CCN(Cc3ccc(O)cc3)CC2)c1C 55542934 UABKYPRKIZVBCO-UHFFFAOYSA-N 296.414 3.331 0 50 CGAA c1coc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)c1 275662331 VCUQWNPWDDNMOW-OAHLLOKOSA-N 271.364 3.219 0 50 CGAA COc1ccc(F)c(NC(=O)Nc2ccnn2C(C)C)c1 170617021 FPJNXLSCCHKXLA-UHFFFAOYSA-N 292.314 3.256 0 50 CGAA CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1OC 170618266 XQHBTMRCBLZTPC-AWEZNQCLSA-N 298.342 3.376 0 50 CGAA CO[C@H]1CC[C@H](N2CCC(C(=O)c3ccccc3)CC2)C1 408518877 GWSUDIAXIRBSJG-IRXDYDNUSA-N 287.403 3.149 0 50 CGAA CCN(Cc1cccc(Cl)c1)C[C@@H]1CC2(CC2)C(=O)O1 225468384 MQKZMEYFRFKSJV-AWEZNQCLSA-N 293.794 3.258 0 50 CGAA Cc1sc2nc(-c3ccc4cc[nH]c4n3)[nH]c(=O)c2c1C 225663190 QSNSJDZTWSSZNL-UHFFFAOYSA-N 296.355 3.145 0 50 CGAA O=C([C@H]1CCCOC1)N(Cc1ccccc1)c1ccncc1 195555383 GGUXEQNNSMZDAK-INIZCTEOSA-N 296.370 3.041 0 50 CGAA O=C(NCc1coc2ccccc12)C1CC(F)(F)C1 334407280 RCEDQFPJVCCURT-UHFFFAOYSA-N 265.259 3.094 0 50 CGAA CC(=C\C(=O)O)/C(=C/c1ccc2ccccc2c1)C(=O)O 12342763 SQUBCVYVCCZAGJ-WSMPZLJYSA-N 282.295 3.339 0 50 CGAA Cc1cc(S(=O)(=O)N2CCCCC2)c(C)cc1Cl 13946769 CJVFWZITAMCWRT-UHFFFAOYSA-N 287.812 3.131 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(F)c1 16603737 UNZSNBNPCFOQRQ-LLVKDONJSA-N 255.292 3.417 0 50 CGAA CSc1ccccc1I 153312 YENHZHSFWAPGIR-UHFFFAOYSA-N 250.104 3.013 0 50 CGAA in-vitro Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1 6743034 LHODSKIEKNGBBU-UHFFFAOYSA-N 269.300 3.254 0 50 CGAA Cc1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc(O)n1 132619404 DZNIHFCQKSTLIQ-SNVBAGLBSA-N 290.750 3.240 0 50 CGAA O=C(NCCc1cccc(Cl)c1)N1CCC[C@H]2C[C@@H]21 806313280 MLVPVTAMGJUTPD-JSGCOSHPSA-N 278.783 3.076 0 50 CGAA COc1ccc2c(c1)CCN(CC[C@@H]1CC1(F)F)C2 670458309 UGLCBRONMNBTNE-CYBMUJFWSA-N 267.319 3.099 0 50 CGAA Cc1cnc(CN2CCC[C@H]2c2cccnc2)s1 335843362 BJPKPTRLGONAHA-ZDUSSCGKSA-N 259.378 3.184 0 50 CGAA O[C@H](COc1cccc2ccccc12)CN1CCCCC1 4851838 YIGFKEFULNCVMP-INIZCTEOSA-N 285.387 3.065 0 50 CGAA C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc(O)cc(O)c1 134134582 IONDTKADDCXBLM-IUODEOHRSA-N 297.354 3.116 0 50 CGAA CCCN1C(=O)c2cccc3c(NC(C)=O)ccc1c23 103173 MYWPSCJRWQFIGO-UHFFFAOYSA-N 268.316 3.168 0 50 CGAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(C)=O)cc1 182735 ZPDSCMQRJLPXDN-SFHVURJKSA-N 294.354 3.393 0 50 CGAA CSc1ccc(-c2nnn(Cc3ccc(C)cc3)n2)cc1 468851 RHMWRKDLECIFJJ-UHFFFAOYSA-N 296.399 3.419 0 50 CGAA CCOc1ccc2nc(NC(=O)C(F)(F)F)sc2c1 484175 GXNKBINMMNQSAX-UHFFFAOYSA-N 290.266 3.196 0 50 CGAA CCOc1ccccc1/C=C1\N=C(c2cccs2)OC1=O 509207 CYFYUUNWODHKAX-BENRWUELSA-N 299.351 3.491 0 50 CGAA Cc1ccc(-n2c(S)nnc2COc2ccccc2)cc1 1440153 KHMGQCYNQSFECJ-UHFFFAOYSA-N 297.383 3.443 0 50 CGAA COC(=O)c1ccccc1Nc1ccccc1C(=O)OC 1513672 JLSSXSAGWDRWFB-UHFFFAOYSA-N 285.299 3.003 0 50 CGAA CCCOC(=O)C[C@H](C)[C@H](C(=O)OCC)c1ccccc1 2167691 PBCAUOXBGFUMRW-BBRMVZONSA-N 292.375 3.313 0 50 CGAA COc1ccc(CNC(=O)CC2CCCCC2)cc1 2975564 DCKNOXIXNIVEMW-UHFFFAOYSA-N 261.365 3.282 0 50 CGAA CCN(CC)c1ccc(NC(=O)c2c(C)noc2C)cc1 4896700 CJPRPDNYKGUZQF-UHFFFAOYSA-N 287.363 3.390 0 50 CGAA COc1ccc(-c2noc(-c3ccoc3C)n2)cc1 4943921 XXNCMJCEPGDBFX-UHFFFAOYSA-N 256.261 3.314 0 50 CGAA C[C@@H](CCN1CCN(c2ccccn2)CC1)c1ccccc1 4988828 FCKZFVZCXHEJDA-KRWDZBQOSA-N 295.430 3.397 0 50 CGAA CCCN(Cc1cccc(Cl)c1)C(=O)[C@@H](N)[C@@H](C)CC 55384949 VSRHZVMLWJHXPP-WFASDCNBSA-N 296.842 3.452 0 50 CGAA CC(C)[C@@H]1CCCCN1CC(=O)Nc1ccc(Cl)cn1 117347108 GBBGIPCLOAOSFZ-ZDUSSCGKSA-N 295.814 3.184 0 50 CGAA C[C@@H](Oc1cccc(-c2cccc3cnccc23)c1)C(N)=O 65405089 LQXPNQLLDUYYPC-GFCCVEGCSA-N 292.338 3.154 0 50 CGAA CC[C@@H](c1cccnc1)N(C)Cc1ccc2nonc2c1 67741552 ZKSUFQVTJRBUCO-INIZCTEOSA-N 282.347 3.201 0 50 CGAA COc1ccc(-c2nc(-c3cccc(C)n3)no2)c(F)c1 356190313 HUYPYSRHIPTMQP-UHFFFAOYSA-N 285.278 3.255 0 50 CGAA Cc1cccc(C[C@H](C)n2cnc3cc(F)ccc3c2=O)n1 32598359 PINQSZIHIZHZEN-LBPRGKRZSA-N 297.333 3.043 0 50 CGAA CCc1cccc2c(C(=O)O)cc(-c3ccnn3CC)nc12 3856309 YGRSGIADRSMXOJ-UHFFFAOYSA-N 295.342 3.379 0 50 CGAA N[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)CC1 72147390 YQBKOOGLSOLSNN-INIZCTEOSA-N 294.398 3.307 0 50 CGAA CO[C@H]1CCCC[C@H]1NC(=O)c1sccc1Cl 241923246 UEFNQWKYCHAZMY-ZJUUUORDSA-N 273.785 3.089 0 50 CGAA Cn1c([C@@H]2CCCN2Cc2cscn2)nc2ccccc21 215357678 GDMQQKDIAMFULL-HNNXBMFYSA-N 298.415 3.367 0 50 CGAA CCN(CC)C(=O)CC(O)(c1ccccc1)c1ccccc1 71771832 RWTOWPDJTWDABS-UHFFFAOYSA-N 297.398 3.181 0 50 CGAA O=C(O)CCN1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 72152096 OOPPGAOPZIHQAY-ZDUSSCGKSA-N 297.345 3.084 0 50 CGAA CNc1ccnc(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 97638081 BEKZMCJDQPRSQT-CYBMUJFWSA-N 282.391 3.342 0 50 CGAA Cc1nc(CC2CC2)n(-c2ccc(F)c(Cl)c2)n1 95501660 JSMINKGPOLZRSI-UHFFFAOYSA-N 265.719 3.321 0 50 CGAA Cc1nc(C(=O)N[C@@H](C)Cc2ccsc2)c(C)s1 97679996 OPZLHYVTRWIFNB-QMMMGPOBSA-N 280.418 3.182 0 50 CGAA Cc1ccnc([C@H](Nc2ncnc3onc(C)c23)C2CC2)c1 92066595 KGIHFNGTSFETLH-CQSZACIVSA-N 295.346 3.193 0 50 CGAA CCN1CCCC[C@H]1CNCc1cccc(O)c1Cl 339250503 VCRASICBLUZEKV-ZDUSSCGKSA-N 282.815 3.010 0 50 CGAA C[C@@H]1CCCN1Cc1ccc(OCCCn2ccnc2)cc1 243893331 APXGNXZXXSNRAI-MRXNPFEDSA-N 299.418 3.337 0 50 CGAA CC(C)C[C@@H]1OCCC[C@H]1NC(=O)c1ccncc1Cl 184810663 XSALBSAKEJFTLV-KGLIPLIRSA-N 296.798 3.059 0 50 CGAA CO[C@@H]1CCN(C(=O)CCCc2ccc(C(C)C)cc2)C1 584885766 BGGFBPDORKDEBB-QGZVFWFLSA-N 289.419 3.380 0 50 CGAA CC[C@@H](c1ncccc1C)n1cnc2cccc(F)c2c1=O 584889705 OHUYBUCPODWBKS-AWEZNQCLSA-N 297.333 3.238 0 50 CGAA c1cc(CNc2cnc3c(c2)CCC3)c2nsnc2c1 1875284710 IHTSICZVWMIBGG-UHFFFAOYSA-N 282.372 3.187 0 50 CGAA O=C(N[C@@H]1CCC12CCCCC2)c1cc2c(nn1)CCCC2 1875356160 HVQLRGAMXNZGCW-MRXNPFEDSA-N 299.418 3.198 0 50 CGAA CC(C)(C)CCNC[C@H]1CC(=O)Nc2ccccc21 170087149 ISEMFKOZUJVQTC-GFCCVEGCSA-N 260.381 3.138 0 50 CGAA COC[C@H]1CCCN(c2ccnc3c(F)cccc23)C1 170608340 WPPKBVIXEPWMHN-LBPRGKRZSA-N 274.339 3.237 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1coc(CN)c1 187377141 DYEWEDQIFJQOKN-INIZCTEOSA-N 284.359 3.024 0 50 CGAA CC(=O)c1ccc(N2C[C@H](c3ccccc3)OC[C@@H]2C)nc1 192654492 GDOYBAFTRRBVMR-SUMWQHHRSA-N 296.370 3.251 0 50 CGAA CSc1cccc(CN(C(=O)[C@@H](O)C(C)C)C(C)C)c1 1506428849 RANSHDCIHLFJJS-HNNXBMFYSA-N 295.448 3.162 0 50 CGAA CCn1cc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)c(C)n1 1775981942 KRUJAGQMKOEMDZ-FEPKRQSRSA-N 297.406 3.318 0 50 CGAA COc1ccc(NC(=O)c2oc3ccccc3c2N)cc1 5175366 SYXFMGOKBJHMHA-UHFFFAOYSA-N 282.299 3.276 0 50 CGAA O=C(Nc1ccncc1)c1cc2c(s1)CCCC2 16603592 HPRKJPHNDOJQLW-UHFFFAOYSA-N 258.346 3.274 0 50 CGAA CN(CCc1ccccc1)c1nc(O)c2ccccc2n1 301210410 UOBLSSSZVADCNE-UHFFFAOYSA-N 279.343 3.014 0 50 CGAA CC1(C)CC(NC(=O)Cc2c[nH]c3cc(F)ccc23)C1 620744599 MDWRJLWKTAMFNQ-UHFFFAOYSA-N 274.339 3.154 0 50 CGAA Cc1[nH]nc2ncc(CN3C[C@H](C)c4ccccc43)cc12 356971978 DXCSRMWMXYCZES-NSHDSACASA-N 278.359 3.390 0 50 CGAA CC(C)c1cccc(C[S@](=O)Cc2nncs2)c1 905205482 LTVBBIXAQKFOQT-SFHVURJKSA-N 280.418 3.110 0 50 CGAA O=Cc1c(Cl)ncc2cc(Br)ccc12 146818122 JNSFGCBOZFJYHU-UHFFFAOYSA-N 270.513 3.463 0 50 CGAA CC(C)=CCN[C@H](Cn1ccnc1)c1ccccc1 880572284 ZUJPXUVXXVTHAZ-MRXNPFEDSA-N 255.365 3.180 0 50 CGAA Cc1ccccc1NC(=O)[C@@H]1CC(=O)O[C@H]1c1ccccc1 294599 WVNFLKSULHJUSV-PBHICJAKSA-N 295.338 3.238 0 50 CGAA OCc1c(Cl)c(Cl)c(CO)c(Cl)c1Cl 348055 VUQMHVFWBWRJSH-UHFFFAOYSA-N 275.946 3.285 0 50 CGAA Cc1ccc(OCC(=O)Nc2ccccc2O)c(C)c1 362699 SYKITZDTGNLGLR-UHFFFAOYSA-N 271.316 3.027 0 50 CGAA CCCCCCOc1nsnc1C1=CCCN(C)C1 1532358 JOLJIIDDOBNFHW-UHFFFAOYSA-N 281.425 3.216 0 50 CGAA investigational COc1ccccc1Nc1ncc2c(n1)CC(C)(C)CC2=O 2334400 AYPHWSGHNQZCEV-UHFFFAOYSA-N 297.358 3.384 0 50 CGAA Fc1cc(F)cc(CC(=S)N2CCCCC2)c1 2391917 YUNHSFRXNHXSKH-UHFFFAOYSA-N 255.333 3.321 0 50 CGAA CCCCN(CC)S(=O)(=O)c1ccc(Cl)cc1 2739604 OYAUHNGKEYTHRQ-UHFFFAOYSA-N 275.801 3.151 0 50 CGAA CC(=O)c1ccccc1OC(=O)c1cccc(F)c1 2820650 KWOFWNJGRKDHIW-UHFFFAOYSA-N 258.248 3.248 0 50 CGAA CCCc1cc(C(=O)Nc2ccc(C(C)=O)cc2)no1 3908955 QGWOODBUMLLVCG-UHFFFAOYSA-N 272.304 3.082 0 50 CGAA COc1cccc(C(=O)Nc2cc(F)cc(F)c2)c1 4834728 AEEFVPZBYOJKOB-UHFFFAOYSA-N 263.243 3.226 0 50 CGAA COc1ccc(-c2ccnc3c2C(=O)CCC3)cc1 6697455 GPEPTCOZYWRIIF-UHFFFAOYSA-N 253.301 3.276 0 50 CGAA COc1cccc([C@H](C)NC(=O)Cc2cccs2)c1 6699530 BWOCXLAXFBKTPK-NSHDSACASA-N 275.373 3.177 0 50 CGAA CC(C)[C@@H](C(=O)NCc1ccccc1)n1cccc1 8905532 YTSXIYQCUWWMFK-HNNXBMFYSA-N 256.349 3.002 0 50 CGAA COc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)c1 9029014 NVCWSBGPKDOVPU-LLVKDONJSA-N 283.327 3.271 0 50 CGAA CCNC(=O)c1cccc(-c2ccc(F)cc2OC)c1 67787182 MHRCAJMWAFLNCC-UHFFFAOYSA-N 273.307 3.251 0 50 CGAA Nc1nnc(-c2ccc(Cl)cc2Br)s1 230279261 PSIQTLHOBBKMLS-UHFFFAOYSA-N 290.573 3.203 0 50 CGAA COc1ccc(-c2cc(-c3nc(C)no3)ccn2)cc1C 67921855 XAUJUBQWPIWPHO-UHFFFAOYSA-N 281.315 3.424 0 50 CGAA CC(C)c1ncc(NC(=O)c2ccc3c(c2)CCC3)cn1 332648958 NAIIHSVWWLAGRY-UHFFFAOYSA-N 281.359 3.341 0 50 CGAA COc1c(C)cc(-c2ccc(C(=O)N(C)C)o2)cc1C 67641078 PAEPRUZQGQDDIW-UHFFFAOYSA-N 273.332 3.274 0 50 CGAA Cc1nc2cc(Cl)ccc2n1CCN1CCCCC1 4385286 DKKLUFRCNZFRKJ-UHFFFAOYSA-N 277.799 3.484 0 50 CGAA Cc1cccc(NC(=O)[C@@H]2COc3ccccc32)c1 334464869 BXPGWLHTVGWADZ-CQSZACIVSA-N 253.301 3.110 0 50 CGAA N=C(O)c1ccc(F)c(NC(=O)N2CCc3ccccc32)c1 334437999 SCZMSDOCGZALGB-UHFFFAOYSA-N 299.305 3.304 0 50 CGAA O=C(N1C[C@H]2CC[C@H]1C2)C1(Cc2ccccc2)CCC1 123626762 BBWXXUNWYBVZON-HOTGVXAUSA-N 269.388 3.410 0 50 CGAA CCC1CN(C(=O)CCc2c[nH]c3ccc(C)cc23)C1 457280195 QSWSBTXYIDKEFG-UHFFFAOYSA-N 270.376 3.277 0 50 CGAA Cc1cc(-c2cn[nH]c2)ccc1NC(=O)c1cccnc1 32537152 FKGIAVRDHPKNBZ-UHFFFAOYSA-N 278.315 3.032 0 50 CGAA Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72115844 PPYDWDDZALMEQF-CYBMUJFWSA-N 269.348 3.247 0 50 CGAA C/C(=C\C(=O)NC[C@@H]1CCO[C@H](C)C1)c1ccccc1 254369220 TWUMLASGDCGCJZ-RTZSPXFWSA-N 273.376 3.021 0 50 CGAA Cn1cc(C(=O)Nc2ccc3ccccc3n2)c(C2CC2)n1 361463867 HEJRQHSZSLKJJR-UHFFFAOYSA-N 292.342 3.098 0 50 CGAA COCCC[C@H]1CCCN(c2nc(C)cs2)C1 77286927 IOJPENRGWQBMAE-GFCCVEGCSA-N 254.399 3.095 0 50 CGAA O[C@@H]1CCCN(CCn2ccc3cc(Cl)ccc32)CC1 293050675 HTLKLZZNSOVUIA-OAHLLOKOSA-N 292.810 3.142 0 50 CGAA COc1ccc(CN2CC(c3cccnc3)C2)c(C)c1C 97217671 ZKGYTAUVLLZCNU-UHFFFAOYSA-N 282.387 3.306 0 50 CGAA Cc1nc(C)c(C(=O)N[C@@H]2CCCc3ccccc32)nc1C 184630406 PHLWXIZHLMGEFM-MRXNPFEDSA-N 295.386 3.209 0 50 CGAA CCOC(=O)c1nnc(-c2cccc(Cl)c2)s1 259615537 NBGJIYRIIFCMNM-UHFFFAOYSA-N 268.725 3.035 0 50 CGAA CCSC[C@H](C)NCCOc1cccc2cccnc12 534632932 QHEKFIARFIEUOY-ZDUSSCGKSA-N 290.432 3.345 0 50 CGAA C1=CCCC(Cn2cc(-c3ccncn3)cn2)CC1 1875272321 XXBPSLJOTPCFSN-UHFFFAOYSA-N 254.337 3.087 0 50 CGAA Cc1nnc(N2C[C@H]3CC[C@H]2C3)cc1-c1ccccc1 1875299205 CVGRIYWTIHXYLV-ZFWWWQNUSA-N 265.360 3.441 0 50 CGAA Cc1nc(Cl)ccc1Cn1ccnc1-c1ccccn1 1875253564 FPPXIPAWPSWTHA-UHFFFAOYSA-N 284.750 3.350 0 50 CGAA Cc1cc(C(=O)N2CCC3(Cc4ccccc4C3)C2)sn1 1875272164 PPZULJXMCYLPOG-UHFFFAOYSA-N 298.411 3.083 0 50 CGAA COC(=O)c1c(Cl)nc2c(OC)cccc2c1Cl 1772715735 DVQLLAODJVIYAF-UHFFFAOYSA-N 286.114 3.337 0 50 CGAA Cc1cc(CN2C[C@H](c3ccsc3)O[C@H](C)C2)no1 246270701 AHFOUWGFYSUXPM-BXUZGUMPSA-N 278.377 3.007 0 50 CGAA C=CC(=O)NCc1ccc(Oc2ccccc2OC)cc1 1336706471 UAIXNIITVRGFKK-UHFFFAOYSA-N 283.327 3.290 0 50 CGAA Cc1cc(NC(=O)N2CCO[C@H](C(C)(C)C)CC2)sn1 1346431448 KMTFFRKMQOLXJH-NSHDSACASA-N 297.424 3.120 0 50 CGAA CC1=CC[C@H]2CN(C(=O)c3nn(C)c4ccccc34)C[C@H]2C1 1565529235 PINXKZXLYIDKRK-UONOGXRCSA-N 295.386 3.002 0 50 CGAA O=C([C@@H]1CC=CCC1)N1CC2(CCOCC2)c2ccccc21 189845717 XILSYOOWQHBTSS-OAHLLOKOSA-N 297.398 3.438 0 50 CGAA c1ccc([C@@H]2CN(Cc3ccccn3)C[C@H](C3CC3)O2)cc1 1529144122 MORMKJRTCUDPOI-RBUKOAKNSA-N 294.398 3.434 0 50 CGAA Cc1cccc(CN2CCC[C@]3(CCC[C@H]3O)C2)c1 1704337331 VFDJFDPHPYOGCS-IAGOWNOFSA-N 259.393 3.122 0 50 CGAA CC(C)c1ncc(C(=O)NC(C)(C)c2nccs2)s1 133737871 GPPBJDXYPVBJIZ-UHFFFAOYSA-N 295.433 3.388 0 50 CGAA CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccon1 12383121 QERLTEVQGXLSIO-NSHDSACASA-N 274.320 3.204 0 50 CGAA C[C@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)n1cncn1 12383397 ZHJAYQAZHBFAQV-MRVPVSSYSA-N 299.161 3.175 0 50 CGAA CCCC[C@H](CC)[C@@H]1OC[C@@H](CN2CCCC2)O1 13153790 YGCPCVLTZNXDDJ-RRFJBIMHSA-N 255.402 3.040 0 50 CGAA O=C(Nc1ccccc1Br)c1ccc(O)cc1 19478634 LOISWWDOSUZIIM-UHFFFAOYSA-N 292.132 3.407 0 50 CGAA CCNc1nc(N)c(C(=O)Nc2c(C)cccc2C)s1 162746382 DTDPVLIDTGLEIX-UHFFFAOYSA-N 290.392 3.026 0 50 CGAA CCOC(=O)C[C@H]1CCC[C@H](c2ccc(N)cc2)C1 200471794 JTBAOBKMICUHPW-JSGCOSHPSA-N 261.365 3.496 0 50 CGAA O=C(c1ccc2[nH]ccc2c1)N1CC[C@@H](C2CCOCC2)C1 335895660 ILELYEZXZDBFQX-MRXNPFEDSA-N 298.386 3.057 0 50 CGAA CC(=O)c1cccc(NC(=O)c2ccc(F)c(F)c2)c1 14019864 PIAMGWONWMBADV-UHFFFAOYSA-N 275.254 3.420 0 50 CGAA CC[C@@H](C)CCC(=O)N(C)c1cccnc1N1CCCC1 585081843 KSBAMXVNHCUKHG-CQSZACIVSA-N 289.423 3.471 0 50 CGAA CC(C)c1cccc(CNC2CC(CC(=O)O)C2)c1 902354392 JDAAKNKVDBKHLH-UHFFFAOYSA-N 261.365 3.153 0 50 CGAA Cc1cccc(-c2noc([C@@H]3CCC[C@H]3CN)n2)c1F 848626360 BCOVBJJQJHPKSK-WDEREUQCSA-N 275.327 3.027 0 50 CGAA Fc1ccc(-c2ccnnc2)cc1Br 1857777995 APCNQQBTDAQHQR-UHFFFAOYSA-N 253.074 3.045 0 50 CGAA Cn1cc(CN(Cc2ccc(Cl)cc2F)C2CC2)cn1 67649573 WSMNSXAZSKWREU-UHFFFAOYSA-N 293.773 3.377 0 50 CGAA Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)[C@]31C 1430303 LORUALZVSACJLL-KRWDZBQOSA-N 284.359 3.478 0 50 CGAA Cc1ccc(NC(=O)N[C@@H]2CCc3ncsc3C2)s1 2325809742 FQSUQPCEQFHRAG-SECBINFHSA-N 293.417 3.192 0 50 CGAA CC(C)(C)c1cc(Br)ccc1OCC(=O)O 120478 GCBNGPDJYUPSBS-UHFFFAOYSA-N 287.153 3.210 0 50 CGAA in-vivo COc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1 266855 KOGPOZBIQYKOOX-UHFFFAOYSA-N 282.299 3.041 0 50 CGAA Cc1cc(C)c(OCC(=O)N2CCC[C@@H](C)C2)c(C)c1 352017 PMVCSEAARSTBCV-GFCCVEGCSA-N 275.392 3.249 0 50 CGAA CN(CCC(=O)Nc1ccccc1)Cc1ccccc1 1178822 NFELZTYMRABDFX-UHFFFAOYSA-N 268.360 3.147 0 50 CGAA CCN(CC)C(=O)P(=O)(OC(C)C)OC(C)C 2146726 HWXJNHWOYQIWNJ-UHFFFAOYSA-N 265.290 3.491 0 50 CGAA Cc1ccc(OCCSc2ncccn2)c(C)c1 2825172 VBXWHUZALJAKGS-UHFFFAOYSA-N 260.362 3.265 0 50 CGAA C[C@H](CCCC(C)(C)O)N[C@H]1CCc2ccccc2C1 3683440 CJSJGJXCOQSPIM-PBHICJAKSA-N 275.436 3.463 0 50 CGAA O=C(COc1ccccc1)NC1CCCCCCC1 4783751 KWVCZBNIIRNVSO-UHFFFAOYSA-N 261.365 3.295 0 50 CGAA CC(C)c1ccc(NC(=O)NC2CCN(C)CC2)cc1 6726446 CCZNZAZCNDPKTP-UHFFFAOYSA-N 275.396 3.026 0 50 CGAA Cc1ccc(C)n1-c1nc2ccc(C(=O)O)cc2s1 8733308 NZYHJAIQZLJSKC-UHFFFAOYSA-N 272.329 3.402 0 50 CGAA CN(c1ncnc2c1cnn2C)[C@H]1CCC[C@@H]1C(C)(C)C 419010947 ZEDOTDRUCVGOKJ-STQMWFEESA-N 287.411 3.014 0 50 CGAA Cc1cc2nc(NC(=O)[C@H]3CCCO3)sc2cc1C 10252566 AHMPLUMAACROHA-LLVKDONJSA-N 276.361 3.031 0 50 CGAA COc1ccc(-c2ccc(NC(C)=O)nc2)cc1Cl 65375402 RZWXHSYWEAKSRW-UHFFFAOYSA-N 276.723 3.369 0 50 CGAA O=C(NCC1(C2CC2)CC1)Nc1ccc2[nH]ccc2c1 119282796 TWRIUDQCSLROLY-UHFFFAOYSA-N 269.348 3.480 0 50 CGAA CCCNC(=O)Nc1nc(-c2ccccc2)cs1 22589540 AYDVLJLULKQOBC-UHFFFAOYSA-N 261.350 3.342 0 50 CGAA O=C1C[C@H](c2ccsc2)c2cc3cn[nH]c3cc2N1 65526142 ZPUNBPKJEDEXOZ-SNVBAGLBSA-N 269.329 3.099 0 50 CGAA C[C@@H]1CC[C@@H](C)N1C(=O)c1cc(COc2ccccc2)[nH]n1 67673479 HHBMYHDDLBYCCA-CHWSQXEVSA-N 299.374 3.002 0 50 CGAA C[C@H](OCc1ccccc1)c1nc([C@@]2(C)CCCO2)no1 350240610 GWWOXVXUNUOIAL-BLLLJJGKSA-N 288.347 3.373 0 50 CGAA C1=C[C@H]2C[C@@H]1C[C@H]2c1nc(Cc2ccccc2)n[nH]1 65494790 NGOPNUATHUPWLS-HZSPNIEDSA-N 251.333 3.075 0 50 CGAA CN(C(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)C1CCC1 242001076 VCTXXYVBXYPVRL-JSFFLRCESA-N 262.397 3.005 0 50 CGAA OCCC1(CNc2ncnc3c2oc2ccccc23)CCC1 132637458 ZRQTVWIRPNGGCR-UHFFFAOYSA-N 297.358 3.341 0 50 CGAA COc1ccc(NS(=O)(=O)c2cc(C)sc2C)cc1 103998 KOKCHWJBRGGQBS-UHFFFAOYSA-N 297.401 3.174 0 50 CGAA CC(=O)N1CCC[C@H](c2nc3c(s2)CCC3(C)C)C1 334603856 QVWMHFULQYZDLY-NSHDSACASA-N 278.421 3.093 0 50 CGAA Cc1nc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)c(C)o1 77487486 PDZUJRUVEIIGCJ-ZDUSSCGKSA-N 288.322 3.060 0 50 CGAA CC[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2CC)C[C@@H](C)O1 252585092 FZCTVBXJLNUYOK-KBUPBQIOSA-N 282.428 3.164 0 50 CGAA COCC1CCN(C(=O)NC[C@H]2CCCC(C)(C)C2)CC1 459118247 OZRLDCBMAPQSHP-HNNXBMFYSA-N 296.455 3.271 0 50 CGAA Cc1nn(C)cc1[C@H](C)NC(=O)c1cc(C(C)C)oc1C 285408948 URGATICNGCQXCM-JTQLQIEISA-N 289.379 3.244 0 50 CGAA O=C(C1CCOCC1)N1CCCCC[C@H]1c1ccco1 76510228 GZVQURVIEUZKEI-AWEZNQCLSA-N 277.364 3.150 0 50 CGAA CC(C)COC(=O)[C@H](c1ccccc1)N1CCCCC1 96026356 GXAYAXUSRVLPOV-INIZCTEOSA-N 275.392 3.413 0 50 CGAA CO[C@H](C)c1ccc(-c2cc(N3CCCC3)nc(N)n2)cc1 97784959 JMYJMQHXJYOHOB-GFCCVEGCSA-N 298.390 3.033 0 50 CGAA CCc1nc(C)c(C(=O)N(C)CC2(c3ccccc3)CC2)o1 294389242 DVJWOKLJEIBGNV-UHFFFAOYSA-N 298.386 3.349 0 50 CGAA CCO[C@H](C)c1ccc(-c2nccc(N(C)C)n2)cc1 97155962 YGHYGKQGEQGZHU-GFCCVEGCSA-N 271.364 3.307 0 50 CGAA CO[C@H]1CCN(C(=O)Nc2cccc(F)c2)CC1(C)C 296140416 IWVHQSFFVXDLSX-ZDUSSCGKSA-N 280.343 3.105 0 50 CGAA CCc1ncc(Br)cc1Br 96135115 GMAHDPOQWCITBD-UHFFFAOYSA-N 264.948 3.169 0 50 CGAA COCCn1cncc1CN(C)[C@@H]1CCCc2ccccc21 240163626 JCVXNBNJSKWZBW-GOSISDBHSA-N 299.418 3.039 0 50 CGAA Cc1cccc(OC2CN(C(=O)NC3CCCCC3)C2)c1 825222693 UXOVVLQSCZLGEQ-UHFFFAOYSA-N 288.391 3.100 0 50 CGAA CN1CCC[C@H]1C(=O)NC(C)(C)c1cccc2ccccc12 823783461 XYRGBNXEBUWXML-KRWDZBQOSA-N 296.414 3.285 0 50 CGAA CCCCCc1cc(C(=O)O)cc(Br)n1 675067569 IZCOTVNPMSTHNF-UHFFFAOYSA-N 272.142 3.275 0 50 CGAA CC(C)C[N@@]1C[C@H]1COc1ccc(-c2ccncc2)cc1 1875383783 ASBPUPDEKPQWBX-PXNSSMCTSA-N 282.387 3.468 0 50 CGAA c1ccc(C[N@@]2C[C@@H]2COc2ccc3cnccc3c2)cc1 1875379168 NYWRJTGPNMDFRS-NQIIRXRSSA-N 290.366 3.498 0 50 CGAA CCCC[C@H](NCc1ccc(CO)o1)c1cccnc1 952984450 VZBZTZKHMPTDTA-INIZCTEOSA-N 274.364 3.188 0 50 CGAA C[C@H](c1nc(-c2ccco2)n[nH]1)N1CCc2ccccc2C1 952871947 HRWVTFFRKVBSDP-GFCCVEGCSA-N 294.358 3.184 0 50 CGAA C[C@@H]1C[C@H](C(=O)N2CC[C@H](c3ncc[nH]3)C2)CC(C)(C)C1 585130457 QKYVXXDNMPINPC-RDBSUJKOSA-N 289.423 3.188 0 50 CGAA CCCN(CCC)CCCOC(=O)C1=CCCC1 170617253 HLBBRHXNLNUNAJ-UHFFFAOYSA-N 253.386 3.152 0 50 CGAA CC[C@@H](Nc1ncnc2nc(N)ccc12)c1cccs1 170604220 ATFTYJXKGQEDJJ-SNVBAGLBSA-N 285.376 3.232 0 50 CGAA C[C@@H]1CN(c2nc(C(F)F)nc3ccccc23)CCCO1 171727414 BGJNFEQOPJGKRH-SNVBAGLBSA-N 293.317 3.183 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CC1(O)CCCCC1)C2 225430684 HQPLHQJIOHUSTH-ZQIUZPCESA-N 293.451 3.403 0 50 CGAA Cc1nc(C[C@H](C)n2cc(Cl)cn2)sc1C 663220054 WNEZEEIKSQMICQ-ZETCQYMHSA-N 255.774 3.414 0 50 CGAA CCn1ncnc1CN(C)C[C@]1(c2ccccc2)CC1(C)C 1506410956 YREZRSZCSXBSKH-SFHVURJKSA-N 298.434 3.098 0 50 CGAA Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1 433152 SWGUZTVRHUWGOY-RMKNXTFCSA-N 281.311 3.376 0 50 CGAA O=C(NCCOc1ccccc1)c1ccc(Cl)cc1 16009506 WZARYBYCWZWDMO-UHFFFAOYSA-N 275.735 3.149 0 50 CGAA Cc1ccccc1O[C@H](C)C(=O)Nc1nc(C)c(C)s1 16426501 UNSAIJILMJUYDC-LLVKDONJSA-N 290.388 3.474 0 50 CGAA O=C(O)[C@@H](Br)c1ccc(C(F)(F)F)cc1 165172652 FHNAJANYYJCFOL-ZETCQYMHSA-N 283.043 3.226 0 50 CGAA COc1cc2c(cc1-c1nccn1C1CCC1)OCCO2 1857685834 WOHCDINTLQCXIY-UHFFFAOYSA-N 286.331 3.055 0 50 CGAA CCn1cc(C2CCN(c3ccnc(C(C)C)n3)CC2)cn1 110413664 HBAKNHCIDRUSDX-UHFFFAOYSA-N 299.422 3.200 0 50 CGAA Cc1noc(C)c1Cc1nc(-c2ccc3[nH]ccc3c2)no1 225590482 XHZJRQXTVQIPGH-UHFFFAOYSA-N 294.314 3.414 0 50 CGAA C[C@@H](N[C@@H](CO)c1ccsc1)c1ccc(C(F)F)nc1 657975926 IEFYDTNHQLWASG-RNCFNFMXSA-N 298.358 3.465 0 50 CGAA C[C@H]1C[C@@H](C)C[C@H](CNC(=O)NC[C@H]2CCOC[C@H]2C)C1 661175262 WVXCITBYLLROMC-DGADGQDISA-N 296.455 3.031 0 50 CGAA CC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1 29745 NEFVXXGLEGOOFE-UHFFFAOYSA-N 272.279 3.036 0 50 CGAA Cc1nn(C)c(Cl)c1[C@H]1CCCN1C[C@H]1CCCCO1 257365363 QJIYSRRZDGQLSC-CHWSQXEVSA-N 297.830 3.088 0 50 CGAA CCn1c(C(F)(F)F)nc2c3nsnc3ccc21 12413756 AUVNETCQLMFRIP-UHFFFAOYSA-N 272.255 3.080 0 50 CGAA Oc1n[nH]c(=Nc2ccc(F)c(Cl)c2)c2ccccc12 2325870132 KYVLEENRZJIGAX-UHFFFAOYSA-N 289.697 3.293 0 50 CGAA O=C1CCCc2nc(SCCCC3CC3)ncc21 865372407 PXFGPTLFVXRLLH-UHFFFAOYSA-N 262.378 3.278 0 50 CGAA Cc1ccc(NC(=O)COc2ccc(C)cc2)cc1 47223 FJLFDLRRGDPNPN-UHFFFAOYSA-N 255.317 3.321 0 50 CGAA S=c1oc(-c2ccccc2)nn1CN1CCCCC1 60438 GNBHWOZYRCNSBB-UHFFFAOYSA-N 275.377 3.316 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)CC2=O 119646 LSNAIAZDYNHRCT-GFCCVEGCSA-N 268.312 3.422 0 50 CGAA Fc1ccc(CSc2nnnn2-c2ccccc2)cc1 312635 FUGKEICYGHOMDN-UHFFFAOYSA-N 286.335 3.094 0 50 CGAA Clc1ccccc1CNCc1ccc2c(c1)OCO2 355489 NMDUSBFKXIOHJS-UHFFFAOYSA-N 275.735 3.359 0 50 CGAA O=C(Cc1c(F)cccc1Cl)NC1CCCCC1 614943 CGMWFXWSWVOBLV-UHFFFAOYSA-N 269.747 3.471 0 50 CGAA NC(=O)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 618684 LXKJTQYUGOSJPD-UHFFFAOYSA-N 297.745 3.292 0 50 CGAA COc1nccn2c(-c3cccc(Cl)c3)cnc12 2356141673 LEKBNADHPGIHIO-UHFFFAOYSA-N 259.696 3.058 0 50 CGAA CCOc1ccc(-c2cc(N)c(C(=O)OC)s2)cc1 2528654 KOGXJKJPBBNEFK-UHFFFAOYSA-N 277.345 3.183 0 50 CGAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCO1 2744688 NNMVUVLAPKARDR-SNVBAGLBSA-N 260.120 3.111 0 50 CGAA COC(=O)COc1ccc2ccccc2c1Br 6743156 CUZRLPCKOXUKFO-UHFFFAOYSA-N 295.132 3.154 0 50 CGAA CC[C@H](C)CN1CCC(n2cc(CC(C)C)nn2)CC1 55255359 FAGFCRCADXJJFY-AWEZNQCLSA-N 278.444 3.160 0 50 CGAA O=c1c2c([nH]c3ccc(Br)cc13)CCCC2 8586328 CYNGWEJDWSSTDH-UHFFFAOYSA-N 278.149 3.169 0 50 CGAA CN(C[C@@H]1CC=CCC1)C[C@@H]1CCN(C)[C@H]1c1cccnc1 328636190 NXPVHZJPOYTZLQ-NEWSRXKRSA-N 299.462 3.363 0 50 CGAA COc1ncc(-c2nccn2C[C@H](C)c2ccccc2)cn1 67841281 WDJCKEDBWKCDOL-ZDUSSCGKSA-N 294.358 3.152 0 50 CGAA CCc1ccc(-c2nc3c([nH]2)c(C)nn3CC(C)C)nc1 20999091 GEBVCTLNKMDBDO-UHFFFAOYSA-N 283.379 3.348 0 50 CGAA CCc1cnc(C)nc1N(C)Cc1ccc(Cl)nc1 65455280 VRTXGPZXDNATHX-UHFFFAOYSA-N 276.771 3.032 0 50 CGAA Cc1c(Cl)c(-c2nc(C3CCCCC3)no2)nn1C 331621727 UGBLFLXBJGJJFL-UHFFFAOYSA-N 280.759 3.480 0 50 CGAA COc1ccc(NC(C)=O)cc1NC1CCCCC1 401848 RDJIABSQIXFOFL-UHFFFAOYSA-N 262.353 3.398 0 50 CGAA biogenic CC(C)(Br)C1OCc2ccccc2CO1 3884062 YINPGRQOGVQJIL-UHFFFAOYSA-N 271.154 3.233 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)Cc1ccncc1Cl 215990965 AIWOASVGVKXIOJ-UHFFFAOYSA-N 292.814 3.140 0 50 CGAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccsc1 72448409 XRZILSXQOFQZIV-UHFFFAOYSA-N 297.383 3.206 0 50 CGAA CC1(C)CC(C(=O)N2CCC[C@H]2c2cccnc2)C1 334251169 KFNUIWPPBQQTFX-AWEZNQCLSA-N 258.365 3.181 0 50 CGAA COc1ccc(/C=C/CN2CCC[C@@H](CCCO)C2)cc1 215646164 MFHFVLIQAIWEIX-RTZWDOBSSA-N 289.419 3.193 0 50 CGAA CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 5835209 XKEAEBOCDKOGEI-INIZCTEOSA-N 297.354 3.193 0 50 CGAA Cc1cc(C)cc(NC(=O)N[C@H](C)CN2CCCCC2)c1 6008611 KALUKGNJMIIXIT-OAHLLOKOSA-N 289.423 3.299 0 50 CGAA Cc1ccc(C)c([C@H](C)N(C)C(=O)c2c(C)nn(C)c2C)c1 338146891 LVJPONDRTKAFMS-AWEZNQCLSA-N 299.418 3.487 0 50 CGAA CCc1oc(C(=O)N(C)[C@H](C)c2ccccn2)cc1C 130569912 IYMJGCTVSNXVPY-GFCCVEGCSA-N 272.348 3.379 0 50 CGAA CC(C)c1ncc(NC(=O)c2cc[nH]c2C(C)C)cn1 285945167 MIXJGZIXKJFVAJ-UHFFFAOYSA-N 272.352 3.304 0 50 CGAA FC(F)(F)CCOc1cccc(Br)n1 131648718 KHSZFUGEOIAJIO-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA O=C(c1ccco1)N1CCCC[C@H]1CCc1ccccn1 223099938 ULOBHQQVZYZUDM-HNNXBMFYSA-N 284.359 3.302 0 50 CGAA C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)c1ncncc1Cl 177717367 YMRCBOPZENPYBI-ONGXEEELSA-N 281.787 3.075 0 50 CGAA Cc1ncsc1CN1C(=O)CSc2ccccc21 95354160 QKLNJEAJIWGJBP-UHFFFAOYSA-N 276.386 3.090 0 50 CGAA CC[C@@H](c1cccnc1)N(C)C(=O)c1cccc(C(=O)O)c1 97743360 FETVCNUCFYJRLJ-HNNXBMFYSA-N 298.342 3.003 0 50 CGAA CC[C@@H](C)CC(=O)N1[C@H](c2ccccc2)CC[C@@H]1C(=O)O 621589183 PTBNYWQDVYZVEC-VHDGCEQUSA-N 289.375 3.240 0 50 CGAA COC(=O)Cc1ccc(-c2ccc(OC)c(F)c2)cc1 97757060 RZRFHDHHEBIDOC-UHFFFAOYSA-N 274.291 3.217 0 50 CGAA Cc1cccc([C@@H]2CCCN2c2ncc(F)cn2)c1 269508935 SAIFYYDJTQHTIG-AWEZNQCLSA-N 257.312 3.266 0 50 CGAA O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H]1c1ccncc1 249229968 JEXYAKQOLRDIGN-QCEMKRCNSA-N 270.376 3.181 0 50 CGAA O=C(CCC1CCCCCC1)N1[C@H]2CC[C@H]1CC(CO)C2 1551783723 QNCOYLYDTZHYKS-IRXDYDNUSA-N 293.451 3.499 0 50 CGAA Cc1nnc([C@@H](C)N2CCC[C@@H](c3ccncc3)CC2)o1 952881000 FQVWIEFJHLWHIE-TZMCWYRMSA-N 286.379 3.104 0 50 CGAA COC(=O)c1csc(-c2ccc(Br)cc2)n1 71873617 PJHIWUICMRXOAE-UHFFFAOYSA-N 298.161 3.359 0 50 CGAA in-vitro CC(=O)c1cc(CN[C@@H](C)C2=CCCCC2)n(C)c1 952983991 XSVMMQFRTOSSFZ-LBPRGKRZSA-N 260.381 3.206 0 50 CGAA O=C(Nc1ccc2nc(C3CC3)oc2c1)N1CCCCO1 170617020 DPRZKXULTBQASR-UHFFFAOYSA-N 287.319 3.265 0 50 CGAA CC(C)(C)CNc1nnc(CCOc2ccccc2)o1 170601690 VXANMMODTAXAOI-UHFFFAOYSA-N 275.352 3.149 0 50 CGAA Cc1ccc(C(=O)O)cc1NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 402814330 CQFDTUPRXOOUGI-MBNYWOFBSA-N 285.343 3.234 0 50 CGAA Cc1ccc(-c2nnc(NCc3cnn(C)c3C)o2)c(C)c1 225430675 NHVHBRWICBLHRS-UHFFFAOYSA-N 297.362 3.007 0 50 CGAA O=C(/C=C/c1cccc2ccccc12)NC[C@@H]1CCCO1 453578 VIDYHAYCVCLOKI-OFAQMXQXSA-N 281.355 3.148 0 50 CGAA COc1cnc(O)cc1-c1cc(Cl)ccc1C(C)=O 953039185 VANAIAIYRCEXDL-UHFFFAOYSA-N 277.707 3.319 0 50 CGAA COC(=O)/C=C/c1cc(C(C)=O)c(-c2ccccc2)o1 2546514 BKFLUAOKSITGER-CMDGGOBGSA-N 270.284 3.335 0 50 CGAA O=C(Nc1ccc(O)cc1F)OCc1ccccc1 202575857 QCKYXWPJVZIQHP-UHFFFAOYSA-N 261.252 3.280 0 50 CGAA Cc1nc2c(c(Nc3cc(C(=O)O)ccc3C)n1)CCC2 11907742 ZSDGLAWBRDVDNW-UHFFFAOYSA-N 283.331 3.024 0 50 CGAA CC(=O)c1cc(NCc2ncc(Cl)n2C)ccc1C 848664517 RGBQHTVBOBUZDU-UHFFFAOYSA-N 277.755 3.197 0 50 CGAA COc1ccccc1[C@H](O)CN[C@H]1[C@@H]2CCC[C@@H]2C1(C)C 850425649 OITIMJGAQLYTPD-JWDQPFGJSA-N 289.419 3.143 0 50 CGAA CCOC(=O)C1CCN(C[C@@H](C)c2ccccc2)CC1 757274 WTKZLMHFHCIAGK-CQSZACIVSA-N 275.392 3.065 0 50 CGAA Cc1nnc(CN2CCC[C@H](C(C)(C)C)CC2)s1 358500231 PRURKMJMZSTCQB-LBPRGKRZSA-N 267.442 3.495 0 50 CGAA O=C1C[C@H](c2cccs2)c2c(c3ccccc3[nH]c2=O)O1 4387111 XRWCHVBTWSYFHP-SNVBAGLBSA-N 297.335 3.031 0 50 CGAA O=C(NC1CCC1)Oc1ccc(F)c(Br)c1 2079276389 WMMLCGDUYSCEJR-UHFFFAOYSA-N 288.116 3.229 0 50 CGAA C=CC(=O)NCc1cccc(Oc2ccc(Cl)cn2)c1 2325899020 JMTZAKTZNQHBQX-UHFFFAOYSA-N 288.734 3.330 0 50 CGAA Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1 256669 RTIXNDCLLAJULP-UHFFFAOYSA-N 294.398 3.382 0 50 CGAA CC(=O)N1N=C(c2ccc(C)o2)C[C@H]1c1ccc(F)cc1 305577 BWTAWTGHFNPBQQ-HNNXBMFYSA-N 286.306 3.425 0 50 CGAA Cc1onc(-c2ccccc2)c1C(=O)Oc1cccnc1 372450 JTUKUPPGKXAFGS-UHFFFAOYSA-N 280.283 3.264 0 50 CGAA CCc1c(C)c2ccc(O[C@@H](C)C(C)=O)c(C)c2oc1=O 465473 WOMINHDQHXJRFR-LBPRGKRZSA-N 288.343 3.329 0 50 CGAA COc1ccc(CCC(=O)Nc2ccc(C(C)=O)cc2)cc1 474419 HUAJSRDVSVJKMO-UHFFFAOYSA-N 297.354 3.469 0 50 CGAA O=C(O)Cn1cc(C(=O)C2CCCCC2)c2ccccc21 561029 AJWJGLLQTPRJBZ-UHFFFAOYSA-N 285.343 3.489 0 50 CGAA O=C(O)c1cc(-c2ccccc2)nn1-c1ccccc1F 732366 YNWSLRYQIFFBLQ-UHFFFAOYSA-N 282.274 3.377 0 50 CGAA Cc1cccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)c1 1461167 SAQNUAVTSQVGKG-GFCCVEGCSA-N 281.311 3.198 0 50 CGAA CC(C)O[C@@]1(c2ccccc2)OC(=O)c2ccccc21 4117615 QVCGEYGJEZKWOU-KRWDZBQOSA-N 268.312 3.483 0 50 CGAA Nc1cccc(Nc2ncc(C(F)(F)F)cc2Cl)n1 1401584 RYDKWKYJPHYVRM-UHFFFAOYSA-N 288.660 3.475 0 50 CGAA COc1ccc(Cc2nc3ccccc3n2C)cc1OC 4385578 IEQMNTAFMMYGJG-UHFFFAOYSA-N 282.343 3.181 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1 7941014 DUQBWBVNGKBLAY-UHFFFAOYSA-N 264.712 3.451 0 50 CGAA CC[C@@H](C)NS(=O)(=O)c1cc(C)c(Cl)cc1Cl 9062041 DMVBIIJJINSUID-MRVPVSSYSA-N 296.219 3.379 0 50 CGAA CCCN(CCOC)Cc1cnc(-c2cccc(C)c2)nc1 55053710 HCHLNJTWZWWTGQ-UHFFFAOYSA-N 299.418 3.310 0 50 CGAA NC[C@@H]1Cc2cc(F)cc(-c3ccc4ccccc4n3)c2O1 67867074 AGTLFFCREGKFPC-AWEZNQCLSA-N 294.329 3.303 0 50 CGAA OCC[C@@H](CN[C@@H]1C[C@H]2C=C[C@@H]1CC2)c1ccccc1 863983431 HTHGNKODLXWZRK-XOYOTBSWSA-N 271.404 3.097 0 50 CGAA CCOc1ccc(-c2cccc(NC(C)=O)c2)cc1CNC 67982812 MHABBMJPBFKLFM-UHFFFAOYSA-N 298.386 3.430 0 50 CGAA COC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12 22013475 VOWZQOSRBMJMJM-UHFFFAOYSA-N 275.304 3.211 0 50 CGAA O=C(O)c1ccc(-c2cc(C(F)(F)F)ccn2)cc1 66323370 CAVDEJRMTUDYGL-UHFFFAOYSA-N 267.206 3.466 0 50 CGAA O=C(c1ccccc1)[C@H]1CCCN(c2ccncc2)C1 77338636 FNJHIUQUIMBRIE-HNNXBMFYSA-N 266.344 3.181 0 50 CGAA CC(C)(C)c1cc(CN2CCC[C@H]2c2ccccn2)n[nH]1 72166869 MQRGVEGEQJWHEI-HNNXBMFYSA-N 284.407 3.439 0 50 CGAA CCCCC(=O)Nc1cccc(-c2nc(C)no2)c1 33012775 PYDQSRBAKDPZMP-UHFFFAOYSA-N 259.309 3.174 0 50 CGAA CC(C)(Cl)S(=O)(=O)c1ccc(Cl)cc1 71777515 YSSWVMXGUZIEHH-UHFFFAOYSA-N 253.150 3.089 0 50 CGAA C[C@@H]1CCC[C@@H]1CC(=O)N1CCCc2occc2C1 377408058 PGNKCVOZERANAW-CHWSQXEVSA-N 261.365 3.381 0 50 CGAA C[C@@H]1CCC[C@H](n2ccc3c(cnc4ccnn43)c2=O)[C@@H]1C 40387557 BZECQCGKAXSUGT-BZPMIXESSA-N 296.374 3.041 0 50 CGAA Cc1ccnc2sc(C(=O)N3COCC3(C)C)c(C)c12 614428846 OEKDWLYDQSCHAS-UHFFFAOYSA-N 290.388 3.122 0 50 CGAA Cn1nc(-c2cccc3c2oc2ccccc23)ccc1=O 426490766 WFBQHBFWYBRMOJ-UHFFFAOYSA-N 276.295 3.347 0 50 CGAA O=C(CCc1ccccc1F)NCc1ccccc1 47220126 FLVTZPJCDOMXQW-UHFFFAOYSA-N 257.308 3.075 0 50 CGAA CCc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)nn1C 426477539 IWOWGNNFJLOMBV-CYBMUJFWSA-N 284.407 3.201 0 50 CGAA O=C1CCCC[C@@H]1[C@]1(O)CCCC[C@H]1C1(O)CCCCC1 239433384 XPHGQALOCHSETF-QILLFSRXSA-N 294.435 3.362 0 50 CGAA COC(=O)c1cccc(-c2ccc(OC)c(OC)c2)c1 97757304 CMYRXGKTCCABCR-UHFFFAOYSA-N 272.300 3.157 0 50 CGAA CN(CCCOc1ccccc1Cl)C[C@@H]1CCCOC1 244691599 JFTFLBZSNHDIKP-AWEZNQCLSA-N 297.826 3.467 0 50 CGAA Cc1ccccc1SCC(=O)NCCC[C@@H]1CCOC1 252485613 HAFXENROOCQNGY-CQSZACIVSA-N 293.432 3.020 0 50 CGAA CC(C)=CCCN1CCCN(C(=O)c2ccccc2)CC1 659827411 WTIPJWCARIVKRE-UHFFFAOYSA-N 286.419 3.191 0 50 CGAA CC(C)n1cc(CN(C)C(=O)c2ccc3c(c2)CCC3)cn1 584898969 CHQRHQAEVBRLLM-UHFFFAOYSA-N 297.402 3.225 0 50 CGAA Cc1ccc2nc(O)[nH]c2c1-c1cnn(C(C)(C)C)c1 1875283663 ZJYHXKZMNILIJZ-UHFFFAOYSA-N 270.336 3.195 0 50 CGAA Cc1cccc(CCCN2C[C@]34CCC[C@@]3(CN(C)C4)C2)c1 1875281646 MXLKTOFIZJKHRX-WOJBJXKFSA-N 298.474 3.345 0 50 CGAA CCCCN(Cc1cccnc1)Cc1nc(C)c(C)n1C 952975618 WQWKNLVTRSQVNW-UHFFFAOYSA-N 286.423 3.234 0 50 CGAA Cc1cccc([C@H]2CCCN2C(=O)[C@H](C)C2CC2)n1 167190846 VRUVQDPITUGGRA-IUODEOHRSA-N 258.365 3.100 0 50 CGAA Fc1cccc(/C=C/c2nc([C@H]3CCCO3)no2)c1 274166877 OHNCIIUJVQUSOA-NNNHXZLVSA-N 260.268 3.231 0 50 CGAA Cn1ncc(C2CCC2)c1CN[C@H]1CCCc2ncccc21 631646990 BJJLQWDLRKRXBY-KRWDZBQOSA-N 296.418 3.250 0 50 CGAA CC(C)Nc1ccc(F)cc1I 86764305 BMTJGYRGHHADCT-UHFFFAOYSA-N 279.096 3.251 0 50 CGAA CC(C)n1ncc2c(C(=O)O)cc(Br)cc21 95835688 ALIFNHAOTSEACG-UHFFFAOYSA-N 283.125 3.078 0 50 CGAA in-vitro O=C(C[C@@H]1CCCOC1)Nc1ccc2scnc2c1 193064958 MCIYVDFFVZYREW-JTQLQIEISA-N 276.361 3.052 0 50 CGAA CC(C)CC(=O)[C@@H]1CCCN(CCSC(C)C)C1 1704353929 OXPAROJMIPGZJF-CQSZACIVSA-N 271.470 3.455 0 50 CGAA CC[C@@H](NC(=O)C1(C(F)(F)F)CCCC1)[C@@H](O)C(C)C 416251330 IWYZIDNWLDCJGZ-MNOVXSKESA-N 295.345 3.021 0 50 CGAA OCc1ncsc1-c1ccc(CN2CCCCC2)cc1 1616035667 BRNRHWHNYWYTEV-UHFFFAOYSA-N 288.416 3.288 0 50 CGAA CCc1ccc(-c2csc(N3N=C(C)CC3=O)n2)cc1 5067947 DOJWZOAAQXPTFD-UHFFFAOYSA-N 285.372 3.485 0 50 CGAA COc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O 5955738 WRALXEQNHOSAJX-UHFFFAOYSA-N 282.295 3.483 0 50 CGAA biogenic O=C1Nc2ccccc2O[C@H]1c1ccccc1Cl 19046336 GYUAEQRJXYLTFD-ZDUSSCGKSA-N 259.692 3.412 0 50 CGAA COc1cc(F)ccc1-c1ccc([C@H]2CNC(=O)C2)cc1 1875251308 XBFHSPORWDPQHB-CYBMUJFWSA-N 285.318 3.105 0 50 CGAA COc1ccc(OCCCNCCc2ccccc2)cc1 2825229 RKUMGDZDOHZHLQ-UHFFFAOYSA-N 285.387 3.296 0 50 CGAA CCc1ncc(CNCc2ccc(OCC3CC3)cc2)o1 449611072 UDPGLIUFWPDGSZ-UHFFFAOYSA-N 286.375 3.316 0 50 CGAA COc1ccc(F)c(-c2ccc3c(c2)CNCC3)c1 67909859 YTXZVWASOXXMSZ-UHFFFAOYSA-N 257.308 3.147 0 50 CGAA CN(CCNc1ncc(Cl)cc1F)c1ccccc1 430005815 NNKHJOWYJVQOOK-UHFFFAOYSA-N 279.746 3.422 0 50 CGAA O=C(NCCc1ccccc1)c1cccc(Cl)c1 361975 IPSCTSNLGKJFAO-UHFFFAOYSA-N 259.736 3.313 0 50 CGAA biogenic CC1(C)CC(=O)c2c(Cc3ccccc3)n[nH]c2C1 5129555 PNIAQTXJVGYYMH-UHFFFAOYSA-N 254.333 3.156 0 50 CGAA C[C@H](c1ccc(-c2cncc(N)n2)cc1)N1CCCCC1 2100534883 YJAXHAATTKNTPI-CYBMUJFWSA-N 282.391 3.273 0 50 CGAA COC(=O)c1ccc(NC(=O)c2cc(C)cc(C)c2)cc1 360167 KUONIOPTVZFINJ-UHFFFAOYSA-N 283.327 3.342 0 50 CGAA Cc1ccc(NC(=O)c2ccc3ccccc3n2)nc1 302104 QOBXTKFDZSBUOW-UHFFFAOYSA-N 263.300 3.191 0 50 CGAA COc1ccccc1CC(=O)NCCC1=CCCCC1 311867 YSJGKXUWIPNMQB-UHFFFAOYSA-N 273.376 3.244 0 50 CGAA CCc1ccc(CCC(=O)Nc2ccc(OC)cc2)o1 536920 MOOSDUWLEGHFOT-UHFFFAOYSA-N 273.332 3.422 0 50 CGAA Cn1[nH]c(-c2cccc3c2Oc2ccccc2S3)nc1=O 2356155114 XOZHMXINWJOKDX-UHFFFAOYSA-N 297.339 3.032 0 50 CGAA c1ccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)cc1 3997987 LINSLAJXFUEMGO-UHFFFAOYSA-N 280.375 3.265 0 50 CGAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc2nccnc2c1 4810759 RMKBWZCCJFKNFA-LBPRGKRZSA-N 289.338 3.221 0 50 CGAA CC(=O)N1N=C(c2cccc(O)c2)C[C@H]1c1ccc(F)cc1 6729859 MTZFPVSUTWMWFX-KRWDZBQOSA-N 298.317 3.229 0 50 CGAA CC(C)(C)CC(=O)Oc1cccc(N=S(C)(C)=O)c1 864087404 SROFQSSVTUUXPS-UHFFFAOYSA-N 283.393 3.387 0 50 CGAA O=C(c1csnn1)N1C[C@H]2CCCC[C@]21c1ccccc1 119108973 NRXDHHXFNXWWJQ-CJNGLKHVSA-N 299.399 3.080 0 50 CGAA Cc1nc(C(C)C)cc(N(C)Cc2ncccc2C)n1 65387382 SCYSCUMUNCDNMR-UHFFFAOYSA-N 270.380 3.248 0 50 CGAA CC(C)=C[C@H]1[C@H](C(=O)NCc2nc(C)c(C)o2)C1(C)C 119508014 IGMSJDFBCVOYTK-GXTWGEPZSA-N 276.380 3.146 0 50 CGAA C[C@H]1CN(C(=O)C2(C)CC2)CC[C@H]1c1ccccc1 119641957 YRHIHDXANLXZJK-DZGCQCFKSA-N 257.377 3.439 0 50 CGAA COCc1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)o1 128294473 HMGWQSCWZIYIIG-HNNXBMFYSA-N 299.370 3.131 0 50 CGAA Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1 1052303 AMDSSCQQWZGZOT-UHFFFAOYSA-N 281.315 3.085 0 50 CGAA O=C(CCCOc1ccccc1)Nc1ccccc1 1779417 YVHJIPHIDXJEIH-UHFFFAOYSA-N 255.317 3.484 0 50 CGAA C[C@@H](C(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccccc1 6267564 KRJOBOLSUOFTQZ-CYBMUJFWSA-N 296.370 3.131 0 50 CGAA COc1ccccc1CCNc1cc(C)nc2cc(C)nn12 72411090 OEAPHKJXISSWKA-UHFFFAOYSA-N 296.374 3.009 0 50 CGAA Cc1ccc([C@@H]2C[C@H](C)N(c3ccnc(N(C)C)n3)C2)cc1 486489928 QXPOXZYWVFETCE-GOEBONIOSA-N 296.418 3.233 0 50 CGAA COC(=O)CC12CC=CCC1(CC(C)=O)CC=CC2 45071990 YXFTZKHLUVFFSP-UHFFFAOYSA-N 262.349 3.201 0 50 CGAA Cc1cccc(Cl)c1NC(=O)NC[C@@H]1CCCC[C@H]1O 132783006 TYOQTCYSNPTNDU-WCQYABFASA-N 296.798 3.321 0 50 CGAA CC(C)c1nn(C)cc1NC(=O)CO[C@H]1CCCC[C@H]1C 331111431 JBXHCRHNSZGUTB-OCCSQVGLSA-N 293.411 3.077 0 50 CGAA CC(C)[C@H]1COC(=O)N1Cc1ccc(OC(F)F)cc1 95496665 MCXSSQNLQJICFW-GFCCVEGCSA-N 285.290 3.265 0 50 CGAA COc1c(Br)ccc2ncc(Cl)nc12 238338173 XIATUHOVOQEBLY-UHFFFAOYSA-N 273.517 3.054 0 50 CGAA Cc1ccc(N2CCC[C@](C)(c3ccccc3)C2)nn1 95386420 LAWKMQVRBMTEAE-KRWDZBQOSA-N 267.376 3.343 0 50 CGAA CC1CCC(C)(CNC(=O)C(C)(C)c2cnc[nH]2)CC1 621986446 MGCFXIHLRGYGRZ-UHFFFAOYSA-N 277.412 3.020 0 50 CGAA C[C@H](c1ccc(-c2cnn(C)c2)cc1)N1CCCC1 534585046 ZOLZPXVMFVCLTJ-CYBMUJFWSA-N 255.365 3.244 0 50 CGAA CN(Cc1c(Cl)ccc(O)c1Cl)CC(C)(C)CO 670456401 MZRDGTSFCSANFY-UHFFFAOYSA-N 292.206 3.149 0 50 CGAA O=C(C1CCN(Cc2ccccc2)CC1)C(F)(F)F 71790091 IYSGAUZFIVRBGJ-UHFFFAOYSA-N 271.282 3.030 0 50 CGAA in-vitro Fc1cc(C(F)(F)F)ccc1I 72232675 VQJMGRSHTFVCQE-UHFFFAOYSA-N 289.997 3.449 0 50 CGAA in-vitro CCc1c(NCc2cnc[nH]2)cnn1-c1ccccc1C 894553154 HOBBRSSXALFPPM-UHFFFAOYSA-N 281.363 3.078 0 50 CGAA CN(C)CC(Oc1ccccc1)Oc1ccccc1 38605999 QNMGHBMGNRQPNL-UHFFFAOYSA-N 257.333 3.032 0 50 CGAA in-man c1ccc(CCN[C@H]2CCCNc3ccccc32)nc1 170085028 MBIPKZKMZQIGBB-KRWDZBQOSA-N 267.376 3.161 0 50 CGAA C[C@@H]1C[C@H](c2cccnc2)N(Cc2cccc(O)c2)C1 170606870 DVWLMVVZBFDJHT-CXAGYDPISA-N 268.360 3.370 0 50 CGAA CN1C(=O)N(c2ccccc2Cl)C(=O)C12CCCCC2 192404870 JYFTWNNCZMGIAW-UHFFFAOYSA-N 292.766 3.441 0 50 CGAA CN(C)C[C@@H]1CCN(c2ccc3cccc(Cl)c3n2)C1 1506410458 KWZREJRFEGXWLI-LBPRGKRZSA-N 289.810 3.276 0 50 CGAA CCc1nccn1C[C@@H](C)NCCc1sccc1C 1506404879 SCIQVYCDFPKWQW-CYBMUJFWSA-N 277.437 3.036 0 50 CGAA CC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)n1 1615586358 UKLQIXQQSGLRAL-UHFFFAOYSA-N 285.347 3.168 0 50 CGAA Cc1c(CS(C)(=O)=O)cccc1NC[C@H](C)C(C)C 1615605409 OAKVQAYMRNUZSX-LBPRGKRZSA-N 283.437 3.244 0 50 CGAA Cc1nnc(-c2ccc(Br)c(C)c2)o1 125130743 DKPNWDYEHCWNTQ-UHFFFAOYSA-N 253.099 3.116 0 50 CGAA C[C@@H](NCc1ccc(Cl)s1)c1ccnc(O)c1 339459353 MUTHSKGRUSJCRA-MRVPVSSYSA-N 268.769 3.353 0 50 CGAA O=C(O)c1cc(-c2ccc(O)cc2)nc2ccccc12 13130170 KXZJHVJKXJLBKO-UHFFFAOYSA-N 265.268 3.306 0 50 CGAA O=C(NCc1cccnc1)c1cc2c(s1)CCCCC2 16602249 DJGABEWNSIFODV-UHFFFAOYSA-N 286.400 3.342 0 50 CGAA c1ccc2cc(OCCCCN3CCOCC3)ccc2c1 19607359 SBHZMYKHJMVBJU-UHFFFAOYSA-N 285.387 3.331 0 50 CGAA Cc1c(C(=O)N[C@H](C)c2cccs2)nc2ccccn12 1857710644 IKNQGQOVSJMSKQ-SNVBAGLBSA-N 285.372 3.195 0 50 CGAA CC(C)n1cncc1-c1nccn1[C@@H]1CCC[C@H](CN)C1 1857715181 GDKLEGNQERLUFN-UONOGXRCSA-N 287.411 3.018 0 50 CGAA C[C@H]1CCc2nc(CNc3cccc(CO)c3)sc2C1 225601853 QLJFNGOOLYHYFK-NSHDSACASA-N 288.416 3.372 0 50 CGAA C(=C/c1ccccc1)\COCn1nnc2ccccc21 15774010 YNTPYRNJHAFQNE-RMKNXTFCSA-N 265.316 3.119 0 50 CGAA Cc1cc(C(=O)N[C@H]2CC[C@@H](C)c3ccccc32)[nH]n1 162846412 LXZWUFKFNOZBQX-YGRLFVJLSA-N 269.348 3.087 0 50 CGAA Cc1ccccc1OCC(=O)NC1CCCCCC1 361001 DIBRIWQSEYOPOC-UHFFFAOYSA-N 261.365 3.213 0 50 CGAA CCNCC1CCN([C@H](C)c2ccc(F)cc2)CC1 131482151 XDZRXQSAHQEOGV-CYBMUJFWSA-N 264.388 3.208 0 50 CGAA CC1(c2csc(-c3ccc(S(C)(=O)=O)cc3)n2)CC1 280503935 HXQVQQZQFHRCEU-UHFFFAOYSA-N 293.413 3.265 0 50 CGAA CC1(C)CC[C@H](N2CCN(c3cccc(O)c3)CC2)C1 347368273 ZBIVBQUIKSSZQX-HNNXBMFYSA-N 274.408 3.093 0 50 CGAA Cc1n[nH]c(C)c1CCN[C@H](C)CCc1ccccc1 821175209 MPDGUPBXYBVPBM-CYBMUJFWSA-N 271.408 3.180 0 50 CGAA Cc1cccc(-c2nccn2[C@@H]2CC[C@H](O)C2)c1F 2100537958 YRHIZVZTUDVIPW-NEPJUHHUSA-N 260.312 3.084 0 50 CGAA COc1ccc(CCNC(=O)Nc2cccc(F)c2)cc1 137482 URRXCHPGUMDLLU-UHFFFAOYSA-N 288.322 3.199 0 50 CGAA C[C@@H]1CCCN(CCC(=O)Nc2ccc(Cl)cc2)C1 176562 KJTYOUONZZMJBQ-GFCCVEGCSA-N 280.799 3.401 0 50 CGAA COc1ccc(-n2cnc3ccccc32)cc1OC 310943 FEMMNPKYEJDLHN-UHFFFAOYSA-N 254.289 3.043 0 50 CGAA COc1ccccc1C(=O)Nc1cccc2cccnc12 363497 WQSADUSZBIAOFM-UHFFFAOYSA-N 278.311 3.496 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2)cc1 364559 YTLBBANIJYFCPF-CYBMUJFWSA-N 255.317 3.401 0 50 CGAA CCOC(=O)c1c(NC(=O)CC)sc2ccccc12 376453 YUGFOOCRTKDIKI-UHFFFAOYSA-N 277.345 3.427 0 50 CGAA COc1ccc2c(c1)CN(c1cccc(C(C)=O)c1)CO2 454108 LAOLKEGCHNCQMD-UHFFFAOYSA-N 283.327 3.254 0 50 CGAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@@H]1c1ccccc1 484218 MTOIKAJNJMTETH-ZIAGYGMSSA-N 281.311 3.158 0 50 CGAA COC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1 1711981 RDCBDWDNFBAQJQ-HNNXBMFYSA-N 252.313 3.166 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 2064726 JVLQEGKLEMGEHC-UHFFFAOYSA-N 275.373 3.413 0 50 CGAA CCOc1cc(CO)ccc1OCc1cccs1 4837815 KDOMGWMKSOVJGP-UHFFFAOYSA-N 264.346 3.218 0 50 CGAA C[C@H](CNC[C@H]1CCCO1)COc1ccc(Cl)cc1 4845375 RVHYXQDPSBHFRM-IUODEOHRSA-N 283.799 3.124 0 50 CGAA O=C(O)c1ccc(Oc2ccc3c(c2)CCC3)nc1 20296703 CEDAGJZABIGBSS-UHFFFAOYSA-N 255.273 3.061 0 50 CGAA Fc1ccccc1N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100415987 FIMZBUXFQJJCLW-HRCADAONSA-N 286.394 3.160 0 50 CGAA C[C@@H](CNC(=O)c1cccc(F)c1)c1ccccc1 23080263 FTLUAPNCLYHAJR-LBPRGKRZSA-N 257.308 3.359 0 50 CGAA CCOc1ccccc1-c1nccn1[C@H]1CCC[C@H]1O 67691553 RMJILFXEGUXKKL-UONOGXRCSA-N 272.348 3.035 0 50 CGAA CC(=O)c1c(Nc2ccccc2C)cc(C)oc1=O 22591726 JAUBUHWWVNXSIR-UHFFFAOYSA-N 257.289 3.203 0 50 CGAA OC[C@@H]1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1 23280309 XJHGFSFFDKKRSE-MRXNPFEDSA-N 293.410 3.462 0 50 CGAA CCOC(=O)C(C)(C)c1csc(-c2ccco2)n1 123925980 KKBDYLBYKDJRNL-UHFFFAOYSA-N 265.334 3.244 0 50 CGAA O=C(O)c1ccccc1-c1cn2cc(Cl)ccc2n1 4024434 BJVHZIZUAFJVJV-UHFFFAOYSA-N 272.691 3.353 0 50 CGAA Cc1ccccc1NC(=O)c1cc2ccccc2oc1=N 4179897 XSUNHLYNGLFVPZ-UHFFFAOYSA-N 278.311 3.473 0 50 CGAA Cc1sccc1CNC[C@@](C)(CO)c1ccccc1 339401114 VAZUDCMCAKLQBR-INIZCTEOSA-N 275.417 3.096 0 50 CGAA CCOc1ccc(C(=O)NCC[C@@H]2CCO[C@@H](C)C2)cc1 343911700 RNCFQNOIXIIXNK-UONOGXRCSA-N 291.391 3.020 0 50 CGAA COc1ccc(C)cc1C(=O)N[C@@H](C)c1ccc(C)nc1 223164784 XELVMGAVPMIOMV-ZDUSSCGKSA-N 284.359 3.198 0 50 CGAA COc1ccc(F)cc1-c1ccc2nc([C@@H](C)O)[nH]c2c1 426490400 FIQOUKIAFFDRSZ-SECBINFHSA-N 286.306 3.431 0 50 CGAA Cc1nc(-c2ccc([C@@H](C)N(C)C)cc2)c(Cl)c(=O)[nH]1 426571553 DFAOKVDIVHVLGY-SECBINFHSA-N 291.782 3.021 0 50 CGAA CCOC(=O)c1nc(-c2ccccc2Cl)ns1 196178304 UPGSJAQSGZVGNF-UHFFFAOYSA-N 268.725 3.035 0 50 CGAA Cc1ccc([C@@H]2C[C@H]2c2nc([C@@H]3CCOC3)no2)s1 161975345 XTGTURYYIHWMLR-GMTAPVOTSA-N 276.361 3.215 0 50 CGAA CO[C@H](C)c1ccc(-c2cnc3cccnn23)cc1 96137991 DQMPWHLWTVMHFI-LLVKDONJSA-N 253.305 3.104 0 50 CGAA O=C(NCc1cccnc1)[C@@H]1CC[C@@H](c2ccccc2)C1 623364659 LHYBJIKVUBMCHO-IAGOWNOFSA-N 280.371 3.282 0 50 CGAA CC(C)c1nnc(CN[C@H]2CCc3c(O)cccc32)s1 296534066 BAZSXUMQUYSSLV-LBPRGKRZSA-N 289.404 3.144 0 50 CGAA Cc1ccc(CN(C)Cc2ccnn2-c2ccccc2)o1 448210783 DAARPGOHXGNYNK-UHFFFAOYSA-N 281.359 3.406 0 50 CGAA Cc1cc(CC(=O)N2CCC[C@@H](C(C)(C)C)CC2)on1 299796342 QUSZHUGDBGEUMR-CYBMUJFWSA-N 278.396 3.200 0 50 CGAA CC/C(C)=C/C(=O)N1CCC[C@H](c2nnc(CC)o2)[C@@H]1C 952852706 NWTRSAHFIQCNRR-QFEHZMRISA-N 291.395 3.083 0 50 CGAA CC(C)c1cc(CN[C@H](C)c2ccc(F)c(O)c2)on1 1875285446 NKBSAUNQTIURAG-SNVBAGLBSA-N 278.327 3.494 0 50 CGAA CCC(=O)N1CC(C)(C)Oc2cc(Br)ccc21 1334827675 YTXDBYIAYPDYDB-UHFFFAOYSA-N 298.180 3.363 0 50 CGAA CCC[C@]1(COC)CCCN1Cc1nc(C(C)(C)C)no1 194941047 JWFIXAWHTJWCBX-MRXNPFEDSA-N 295.427 3.148 0 50 CGAA Cc1nc(C(C)C)sc1[C@@H](C)N(C)CC1(C(=O)O)CC1 652433789 GKAKLMMWPXWHJK-LLVKDONJSA-N 296.436 3.433 0 50 CGAA CC1=C(C(=O)Nc2ccc(F)c(-c3nc[nH]n3)c2)CCC1 569906474 HHRJIYDLEYBFCZ-UHFFFAOYSA-N 286.310 3.050 0 50 CGAA N[C@@H](c1ccccc1)c1ccc(Br)cc1 572828 CUGXLVXNFZFUFF-ZDUSSCGKSA-N 262.150 3.497 0 50 CGAA in-vitro Cc1ccccc1CN1CCC(c2ccn(C)c(=O)c2)CC1 1772811596 ZYUJDVAALXYFET-UHFFFAOYSA-N 296.414 3.073 0 50 CGAA Cc1cc(-c2nccn2-c2ccc3sncc3c2)on1 1857692249 VYEGFGVXOUJQNR-UHFFFAOYSA-N 282.328 3.445 0 50 CGAA CC(C)(C)c1nnc2sc(-c3ccccc3F)nn12 5015427 HHGPSIIAUDJTNG-UHFFFAOYSA-N 276.340 3.289 0 50 CGAA Cc1ccc([C@H](C)NC(=O)c2cc(C)on2)c(C)c1 13328697 KSMPZVRXBUSIKF-LBPRGKRZSA-N 258.321 3.091 0 50 CGAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(C)on1 13744844 VAMDBBJGXIESLO-CQSZACIVSA-N 288.347 3.396 0 50 CGAA Cc1cc(C)n(Cc2nc(-c3cccc4[nH]ccc34)no2)n1 19299771 QMDMWCUSYXQMLU-UHFFFAOYSA-N 293.330 3.080 0 50 CGAA C[C@H]1CCC[C@H](N2CCN(Cc3ccccc3)CC2)C1 19637320 NSCVTMGYYPFBSJ-WMZOPIPTSA-N 272.436 3.383 0 50 CGAA O=C(O)C[C@H]1CCCN(Cc2cccc3cccnc23)CC1 585655669 XQPBXHFKHONKGS-AWEZNQCLSA-N 298.386 3.312 0 50 CGAA Cc1ccc(Cl)c(I)c1 1597029 KDQRHMRIPMHPOD-UHFFFAOYSA-N 252.482 3.253 0 50 CGAA in-vitro Cc1cc(C(F)(F)F)nc(NCc2ccco2)n1 215042 VMHWLAHAQRSGHX-UHFFFAOYSA-N 257.215 3.009 0 50 CGAA C[C@@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1 23280003 HBQXALIEXUSUCT-GHMZBOCLSA-N 289.297 3.194 0 50 CGAA CC(C)COCCN1CCCC[C@@H]1c1nccs1 372813023 SETDUBJNGBWYQU-CYBMUJFWSA-N 268.426 3.343 0 50 CGAA CN(C)CC[C@@H]1CCCN(CC2=CCCCC2)C1 823693099 WOZWJKOPSPDJGW-INIZCTEOSA-N 250.430 3.151 0 50 CGAA O=C(O)c1c(Br)cc(F)cc1C(F)(F)F 575689760 DPBCHORANYZASW-UHFFFAOYSA-N 287.006 3.305 0 50 CGAA CC[C@H]1CC[C@H](NC(=O)c2cccn3nccc23)CC1 2325772245 FQORBACZCCBISN-JOCQHMNTSA-N 271.364 3.033 0 50 CGAA CC(C)CNC(=O)c1ccccc1-c1ccccc1C(=O)O 49408 XQRPQMABOVQBIB-UHFFFAOYSA-N 297.354 3.438 0 50 CGAA O=C(Nc1nncs1)C(c1ccccc1)c1ccccc1 137604 KZNLNGZPUXRXSL-UHFFFAOYSA-N 295.367 3.309 0 50 CGAA CC1CCN(C2CCN(CCc3ccccc3)CC2)CC1 182373 WYGHVCPXAVMMIQ-UHFFFAOYSA-N 286.463 3.425 0 50 CGAA COc1ccccc1CC(=O)Nc1ccc(F)cc1 434338 AJHBICVIQLPKRI-UHFFFAOYSA-N 259.280 3.016 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CCc3ccccc3C2)c1 611366 TYJGRNSJIKOBQF-UHFFFAOYSA-N 294.354 3.479 0 50 CGAA c1coc(-c2nc3c4c5c(sc4ncn3n2)CCC5)c1 2788737 NOBHCOMHGBGYRG-UHFFFAOYSA-N 282.328 3.088 0 50 CGAA CCCCCCNC(=O)[C@H](C(=O)OCC)C1CCCCC1 4975475 XKCREEVJNKHWHT-OAHLLOKOSA-N 297.439 3.443 0 50 CGAA CC(C)(C)NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 24613843 UTCNYUAWIZERKR-UHFFFAOYSA-N 296.219 3.211 0 50 CGAA O=C(OCCF)N1CCOc2c1cccc2C(F)(F)F 863983085 ADGCUPYRDLBKBU-UHFFFAOYSA-N 293.216 3.010 0 50 CGAA Cc1ccc(OCCCCCN2CCOCC2)cc1C 23115357 MCMVRSPSDNSRBM-UHFFFAOYSA-N 277.408 3.185 0 50 CGAA CCc1[nH]c(SCC(=O)Nc2ccccc2)nc1C 20095058 FQWBUSLWDUXJSZ-UHFFFAOYSA-N 275.377 3.011 0 50 CGAA CC(C)CCC[C@H]1CN(Cc2ccncc2)CCO1 65432085 IWARMRIQTIUKST-INIZCTEOSA-N 262.397 3.109 0 50 CGAA CC1(C)Cc2cccc(NCC[C@H]3CCCO3)c2O1 252510483 ZLVCSMSHXICGNY-CYBMUJFWSA-N 261.365 3.381 0 50 CGAA O=C1N=C(N2CCCC23CCCCC3)O[C@@H]1c1ccccc1 39255746 GMABOXXLIRRJJN-OAHLLOKOSA-N 298.386 3.439 0 50 CGAA c1ccc(OCCCSC2=NCCS2)cc1 128528545 MYDGWELHPMBITA-UHFFFAOYSA-N 253.392 3.292 0 50 CGAA Cc1noc(-c2ccc(NC(=O)c3ccccc3)cc2)n1 35476558 RRRCQRNNKSBQIA-UHFFFAOYSA-N 279.299 3.297 0 50 CGAA Cc1c(CN2CCCN(C)C[C@@H]2C)[nH]c2c(C)cccc12 216494841 FRUMEPCNRJSWLN-AWEZNQCLSA-N 285.435 3.311 0 50 CGAA O=C1NCCc2c(Cl)cc(Br)c(Cl)c21 217956627 SLDUAUANOWLKTP-UHFFFAOYSA-N 294.963 3.042 0 50 CGAA CC(C)c1ccsc1C(=O)NCC12CCCN1CCC2 614227647 AOYGYDJEPYCALG-UHFFFAOYSA-N 292.448 3.230 0 50 CGAA Cc1noc(C)c1CNC(=O)[C@@H]1CCCc2ccccc21 148482016 BCMMZCCJDRZQOR-OAHLLOKOSA-N 284.359 3.028 0 50 CGAA C[C@]1(c2ccccc2)CCCN(C(=O)c2ccns2)C1 91444560 LDZHADNCVSNLQP-INIZCTEOSA-N 286.400 3.337 0 50 CGAA FC(F)(F)Cc1ccc(I)cc1 95774334 BLUXVLWJYJRZCB-UHFFFAOYSA-N 286.034 3.396 0 50 CGAA COc1cccc2c1OC[C@H](Cc1ccc(C)nc1)C2 95516701 UVBUFGWLDKZCNF-CQSZACIVSA-N 269.344 3.192 0 50 CGAA Fc1cccc2[nH]c(CN[C@@H]3CCC[C@@H]4OCC[C@@H]43)cc12 436281264 GMMSNTUVVKDUMM-VMGRFDJRSA-N 288.366 3.354 0 50 CGAA CC(=O)Nc1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)ccc1F 249239112 OPLQVRRFHTYCMB-GVXVVHGQSA-N 290.338 3.159 0 50 CGAA C[C@@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@@H]2CCCC[C@H]12 183860481 PKNYPNQXGLOXMQ-XNRPHZJLSA-N 297.402 3.143 0 50 CGAA COc1ccc(C[C@@H](C)C(=O)Nc2cc(C3CC3)n[nH]2)cc1 270420740 FMADLIFEVSMHED-LLVKDONJSA-N 299.374 3.113 0 50 CGAA CC[C@H](NC(=O)c1ccncc1)c1nc(C)c(C)s1 584900444 ISWJXQDHONPWLH-LBPRGKRZSA-N 275.377 3.036 0 50 CGAA Cc1ccc([C@@H](C)CCN(C)CC2(C)COC2)o1 670437218 DZEFQPWFVKQNEJ-LBPRGKRZSA-N 251.370 3.050 0 50 CGAA O=C(c1cccn1C1CC1)N1CC[C@@H](C2CCC2)C1 1875265994 JQTYCCDXVRNRMW-CYBMUJFWSA-N 258.365 3.085 0 50 CGAA C[C@@H](NC[C@H]1COC2(CCCCCC2)O1)c1ccsn1 1875394032 RQZGVLKFSCWNOR-OLZOCXBDSA-N 296.436 3.260 0 50 CGAA COc1ccccc1CN1CCC[C@H](N)[C@@H]1c1ccccc1 83295676 JMVPZHYWMMBPQD-HKUYNNGSSA-N 296.414 3.360 0 50 CGAA c1csc(CNc2nnc(-c3cccs3)o2)c1 170078436 PZVAIABEYJZZCF-UHFFFAOYSA-N 263.347 3.472 0 50 CGAA CC[C@@H]1CN(C(=O)c2ccc(C)nc2)c2ccccc2O1 172688783 WGTXLQISIGIOBY-CQSZACIVSA-N 282.343 3.208 0 50 CGAA c1coc(CCCN2C[C@@H]3CC[C@H](C2)CN3CC2CC2)c1 1076083404 SOOCTIZNVQULIX-SJORKVTESA-N 288.435 3.018 0 50 CGAA C[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ncc[nH]1 408518517 LRKGUUDCWHFKHK-SECBINFHSA-N 299.403 3.466 0 50 CGAA C[C@H](OCC(F)(F)F)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C 225441299 LVXHVTBNZDQBEZ-KXNHARMFSA-N 293.329 3.133 0 50 CGAA CCn1c(C)nnc1CN[C@H]1CCC[C@@H]1Cc1ccccc1 191887649 VGXFFTOLRVAGJN-SJORKVTESA-N 298.434 3.107 0 50 CGAA COc1c(C)cc(-c2ccc(-n3cnnc3)nc2C)cc1C 1506419626 GUSZAOPJCCCZHY-UHFFFAOYSA-N 294.358 3.263 0 50 CGAA Cc1cc(NC(=O)c2cccnc2C)n([C@H](C)C2CC2)n1 1529158717 KCEQCGWGQJXNOP-GFCCVEGCSA-N 284.363 3.118 0 50 CGAA Clc1cnc(-c2ccc(-c3cn[nH]c3)cc2)nc1 1875246596 RYAXBGKRTVXEMT-UHFFFAOYSA-N 256.696 3.187 0 50 CGAA CC(C)N(C)Cc1nc(-c2ccsc2Cl)no1 351237348 HUYAYCYDDZNCHF-UHFFFAOYSA-N 271.773 3.292 0 50 CGAA CCN(Cc1cnsn1)[C@@H](C)c1cccc(OC)c1 585090637 GMWRTEXTBNQFOM-NSHDSACASA-N 277.393 3.130 0 50 CGAA Nc1ncnc2ccc(-c3cc(Cl)c(O)cc3F)cc12 1772712510 QQZXQLGWTOFLGE-UHFFFAOYSA-N 289.697 3.377 0 50 CGAA CSc1ncnc2c1c(C)c(C)n2Cc1ccco1 16622557 HCCMAQCLRSFRKP-UHFFFAOYSA-N 273.361 3.411 0 50 CGAA CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccccc12 16678119 AENCMIPDBWGMRS-UHFFFAOYSA-N 288.391 3.381 0 50 CGAA CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12 1385260 PGKICPOZCQGAHE-UHFFFAOYSA-N 280.327 3.486 0 50 CGAA in-vitro NCC[C@H]1CCN(c2nc(-c3ccc(F)cc3)cs2)C1 900380019 CGTKHRDSEJNOHA-NSHDSACASA-N 291.395 3.124 0 50 CGAA O=C(Nc1cccc(O)c1)c1cc(-c2cccs2)on1 3908483 RDFVKBBDZCEXQZ-UHFFFAOYSA-N 286.312 3.361 0 50 CGAA CCOC(=O)N1CCC(N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 4022619 PCJMEFIZNDUAHS-VNHYZAJKSA-N 282.428 3.022 0 50 CGAA Oc1ccc(-c2nc(-c3ccccc3)no2)c(F)c1 186093653 KDMMRXAUHGSXDB-UHFFFAOYSA-N 256.236 3.248 0 50 CGAA Cn1cnnc1SCc1ccc(Cl)cc1Cl 229411 VICNDOPMLGXFGE-UHFFFAOYSA-N 274.176 3.414 0 50 CGAA Fc1ccc(CNC(=S)Nc2ccccc2)cc1 369425 CANXHIQIXWXJEY-UHFFFAOYSA-N 260.337 3.312 0 50 CGAA CC(=O)Nc1ccc(NC(=O)Nc2cccc(F)c2)cc1 398568 WXKQTDYBPRWQOQ-UHFFFAOYSA-N 287.294 3.428 0 50 CGAA Cc1ccc(NC(=O)C[C@H]2COc3ccccc3O2)cc1C 613089 ZJOFOUOUPGNFFN-HNNXBMFYSA-N 297.354 3.472 0 50 CGAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)OCO2 1052136 AIQAFLXCUDHGEY-LLVKDONJSA-N 281.311 3.007 0 50 CGAA CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21 1242671 HNSAHXTVBWYOOL-UHFFFAOYSA-N 282.347 3.261 0 50 CGAA Clc1nc(Cl)c2nc(Cl)nc(Cl)c2n1 1626916 QNKFHUMDHRWWES-UHFFFAOYSA-N 269.906 3.033 0 50 CGAA in-vitro CCOC(=O)C(C)(C)CC(=O)CSC(C)(C)C 2528495 JOLZUPPVNMMVAK-UHFFFAOYSA-N 260.399 3.067 0 50 CGAA in-vitro COc1cccc(OC)c1OCCOc1ccccc1C 2994803 OBMLUDMRUBISSS-UHFFFAOYSA-N 288.343 3.470 0 50 CGAA COc1cccc(OCC(=O)Nc2cccc(Cl)c2)c1 3241735 MGURERGCEOOUQA-UHFFFAOYSA-N 291.734 3.366 0 50 CGAA CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1 6702119 LPZNVNCHTXPNSG-UHFFFAOYSA-N 285.343 3.073 0 50 CGAA COC(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1 10454276 ZTVKWOGFRCILDV-UHFFFAOYSA-N 295.338 3.066 0 50 CGAA Cc1cc(C)nc(NC(=S)NCCc2ccccc2)c1 8548838 MYVAQDJILOYKIZ-UHFFFAOYSA-N 285.416 3.228 0 50 CGAA COCC1CN(C(c2ccccc2)c2ccccc2)C1 113081663 UZMOKQUZHHAIAG-UHFFFAOYSA-N 267.372 3.354 0 50 CGAA O=C(C[C@H]1CCOc2ccccc21)N1Cc2ccccc2C1 117653354 SCMQFPVKSFPPCD-CQSZACIVSA-N 293.366 3.485 0 50 CGAA O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1 100478311 MUNGMRPYTCHBFX-UHFFFAOYSA-N 266.296 3.102 0 50 CGAA Cc1csc2c(N3CCC[C@@H](c4ccn[nH]4)C3)ncnc12 67856372 ARYJOJXEKWSXMH-LLVKDONJSA-N 299.403 3.107 0 50 CGAA Fc1ccc(N2CCN(Cc3cccc(F)c3)CC2)cc1 55542917 CPSDCJDJPJWQQY-UHFFFAOYSA-N 288.341 3.287 0 50 CGAA CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C)cc2C)no1 20911299 BFEQEDYDXKVAFI-AWEZNQCLSA-N 285.347 3.037 0 50 CGAA CC(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1 72434153 DCAMRYIUEPGAAJ-UHFFFAOYSA-N 287.363 3.012 0 50 CGAA Oc1ccccc1-c1nc2c3c(Cl)cccc3ncn2n1 61720895 JOMCINCUVUGTSS-UHFFFAOYSA-N 296.717 3.304 0 50 CGAA Oc1ccc(Cl)c(CN2CCC[C@H](O)CC2)c1Cl 215006075 XWWHOSZMHVTGOT-VIFPVBQESA-N 290.190 3.046 0 50 CGAA Cc1cnc(NC(=O)Cn2ccc3ccc(F)cc32)s1 31815268 LRMHTZVVRWPTPT-UHFFFAOYSA-N 289.335 3.184 0 50 CGAA S=c1oc(-c2ccccc2)nn1CNc1ccccn1 4694299 IAYMTTZXZACOAB-UHFFFAOYSA-N 284.344 3.337 0 50 CGAA O=C1CCCN1[C@H]1CCCN([C@H]2C=CCCCCC2)CC1 606433207 WRJGRBSIHXEDQQ-IRXDYDNUSA-N 290.451 3.352 0 50 CGAA Nc1cc(Br)cnc1NCc1ccccc1 36226292 PRPNJRHVYRAKKG-UHFFFAOYSA-N 278.153 3.038 0 50 CGAA CC(C)c1nccc(N2CCC[C@H](N3CCCC3)CC2)n1 150892950 HLGVMGKJPAOFGD-HNNXBMFYSA-N 288.439 3.055 0 50 CGAA c1cc(Cc2noc([C@H]3C[C@@H]3C3CCCCC3)n2)no1 241965711 UVBLUCKHGJHNHR-OLZOCXBDSA-N 273.336 3.332 0 50 CGAA O=C1CC[C@]2(CCCO2)CCN1Cc1c(F)cccc1F 71765148 ZNRQHUMLHGAKIV-MRXNPFEDSA-N 295.329 3.027 0 50 CGAA CC(C)OC(=O)CCN1Cc2ccccc2OC(C)(C)C1 344126802 XWVIGLCYRGDTSH-UHFFFAOYSA-N 291.391 3.001 0 50 CGAA CC(C)CCC[C@@H]1CC[C@H](C(=O)O)[C@H](C(=O)O)C1 45070999 ZVEOVTRRNBJHNK-GRYCIOLGSA-N 256.342 3.014 0 50 CGAA Cc1noc(-c2ccc(-c3cc(F)cc(F)c3)nc2)n1 426522934 PCPOIGBSXZJAJU-UHFFFAOYSA-N 273.242 3.385 0 50 CGAA C[C@@H](c1ccc(-c2cccc(F)c2C(N)=O)cc1)N(C)C 426372019 JRFQLWCMUADSDY-NSHDSACASA-N 286.350 3.214 0 50 CGAA COC(=O)Nc1ccc(-c2cccc(CO)c2)cc1 96135712 OAHQPJPSCPLGJY-UHFFFAOYSA-N 257.289 3.024 0 50 CGAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2C1 239433096 XFCJACULFRYGSQ-ICCXJUOJSA-N 277.751 3.266 0 50 CGAA CN1CCCC[C@@H]1c1nc(-c2c[nH]c3ccccc23)nn1C 91365207 OZCSBIBAOOXIDC-OAHLLOKOSA-N 295.390 3.120 0 50 CGAA Cc1cc(C)n(-c2ccc(C=O)cc2Br)n1 235825314 QEPCNLNZHXHFKB-UHFFFAOYSA-N 279.137 3.064 0 50 CGAA Cc1n[nH]c(C)c1-c1ccc(C(=O)NC2CCCCC2)o1 534633488 JSLAWOXXNBQZPS-UHFFFAOYSA-N 287.363 3.349 0 50 CGAA CCCC[C@]1(C)CCCN1CC(=O)OC(C)(C)C 725327996 CRRAZWQMTUUHPR-OAHLLOKOSA-N 255.402 3.373 0 50 CGAA Cc1cccc([C@H]2CCCN(Cc3cc[nH]n3)C2)c1 670459561 DXRHNGPHWLLNNZ-HNNXBMFYSA-N 255.365 3.098 0 50 CGAA O=C(C[C@@H]1CCCOC1)NCc1ccc2sccc2c1 670465635 AUUWAZYKCURBAM-ZDUSSCGKSA-N 289.400 3.334 0 50 CGAA O=C(/C=C/CN1CCCC1)N1CCC[C@@H]1c1cccs1 1875337815 GMWOGCYFKSSGHH-YOIVXCQUSA-N 290.432 3.064 0 50 CGAA Cc1cc(C)c2[nH]c(C(=O)N[C@H]3C[C@H]4OCC[C@@H]34)c(C)c2c1 1565527924 AVWVKUFRLFSGAT-AEGPPILISA-N 298.386 3.000 0 50 CGAA c1c(C2CC2)noc1CN1CCC(OC2CCCC2)CC1 585094176 MXESYAJXVSLLPG-UHFFFAOYSA-N 290.407 3.476 0 50 CGAA Cc1cc(F)ccc1CN1CCCCC[C@@H]1CCO 585081340 HXJJPSRJEOXGQU-MRXNPFEDSA-N 265.372 3.261 0 50 CGAA CC(C)CN(C(N)=O)[C@@H](C)c1ccccc1Cl 240534524 GOGNSKGYPSHGBP-JTQLQIEISA-N 254.761 3.438 0 50 CGAA CCc1noc(C)c1C(=O)Nc1nc2ccccc2s1 14018794 JZBJASRNGLVEND-UHFFFAOYSA-N 287.344 3.407 0 50 CGAA COc1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1 16970075 LSZNCJFMLYCZKP-DHZHZOJOSA-N 278.311 3.102 0 50 CGAA biogenic Cc1cccc(C)c1N[C@@H](C)c1nc(-c2cn(C)cn2)no1 19731112 BKMHKHZMTZLJQL-LBPRGKRZSA-N 297.362 3.260 0 50 CGAA Fc1cccc(C[C@H]2CN(C3CCCC3)CCO2)c1 19838085 ZQKRHRZEBMVPNJ-INIZCTEOSA-N 263.356 3.012 0 50 CGAA Cc1c(C(=O)N[C@H](C)C2CC2)cnc2ccccc12 334545176 WMQZKLAFRBXRMH-LLVKDONJSA-N 254.333 3.072 0 50 CGAA CCOC(=O)Nc1nc2ccc(OCC)cc2s1 475747 IOVKGYFVWSODCN-UHFFFAOYSA-N 266.322 3.263 0 50 CGAA CC[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 370752 PEUDSSBNIWIUIP-HNNXBMFYSA-N 293.363 3.255 0 50 CGAA Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1 472443 PUIZZPYKVQVHPK-UHFFFAOYSA-N 275.348 3.359 0 50 CGAA CC(C)c1ccccc1OCCN1C[C@H](C)O[C@H](C)C1 13153576 JFGRJDPIJWAEGO-GASCZTMLSA-N 277.408 3.298 0 50 CGAA Cc1ncsc1CN(Cc1ccncc1)C1CC1 289393332 RIDKLPJFCAYANN-UHFFFAOYSA-N 259.378 3.011 0 50 CGAA c1csc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1 4744858 OMKXURLKAPRENA-UHFFFAOYSA-N 272.285 3.194 0 50 CGAA C[C@@H]1CC(C2(N)CC2)C[C@@H](C)N1Cc1ccccc1 306559701 AQGVVQWXYQDATE-ZIAGYGMSSA-N 258.409 3.167 0 50 CGAA c1nc2ccc(-c3cnc(C4CCOCC4)o3)cc2o1 2325765289 QCPFAPVJEISWLB-UHFFFAOYSA-N 270.288 3.377 0 50 CGAA CCN1CCN=C1NCc1ccc(-c2ccccc2)cc1 2325864772 ZMPNBKMOWHFNJC-UHFFFAOYSA-N 279.387 3.135 0 50 CGAA OC[C@H](CN[C@@H]1CCC[C@H](C2CC2)C1)c1cccc(F)c1 2325875171 JARKSRMXVRNDLD-XYJFISCASA-N 291.410 3.460 0 50 CGAA Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1 2231 HDDNYFLPWFSBLN-XYPWUTKMSA-N 273.376 3.085 0 50 CGAA in-man CCOC(=O)c1ccc(CNCc2ccc(OC)cc2)cc1 259071 XJOZTHJBECQNIE-UHFFFAOYSA-N 299.370 3.162 0 50 CGAA COc1cccc(-c2nc(-c3ccccc3)no2)c1 290328 FXBISMLJWSAZKK-UHFFFAOYSA-N 252.273 3.412 0 50 CGAA O=C(c1ccccc1)N1CCCC[C@@H]1c1cccnc1 354977 SPBQHSXFMHGUQF-MRXNPFEDSA-N 266.344 3.449 0 50 CGAA CC(C)(C)C(=O)NCCc1ccc(Br)cc1 405599 RFSVCAULYXKUNT-UHFFFAOYSA-N 284.197 3.154 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 476473 LNXOLIRHXMVUSL-UONOGXRCSA-N 287.359 3.416 0 50 CGAA Oc1ccc(NC(=S)Nc2ccccc2F)cc1 618467 BTFBIRCAQNAIFX-UHFFFAOYSA-N 262.309 3.340 0 50 CGAA O=C(/C=C/c1cccs1)/N=c1/[nH]c2ccccc2s1 1835790 MWTYAKIXUIPEEU-BQYQJAHWSA-N 286.381 3.432 0 50 CGAA CC(C)c1ccc(CN2CCC[C@@]23CCCNC3=O)cc1 2356147339 SAUYBGVVZJULSG-GOSISDBHSA-N 286.419 3.055 0 50 CGAA NC(=O)C(Sc1ccccc1)Sc1ccccc1 2519634 FEDJOJRJFTVYER-UHFFFAOYSA-N 275.398 3.382 0 50 CGAA CNC(=S)Nc1ccc(Oc2ccccc2OC)cc1 2887707 PVWSYUNOXSYQHS-UHFFFAOYSA-N 288.372 3.404 0 50 CGAA Cc1ccc(-c2noc(CNC(=O)c3cccs3)n2)cc1 4502226 YUSYROVMBRIDTO-UHFFFAOYSA-N 299.355 3.037 0 50 CGAA O=C(NCc1ccccc1F)c1ccc(Cl)s1 6260685 JLZGTJMPQHNKNF-UHFFFAOYSA-N 269.728 3.471 0 50 CGAA CCOC(=O)c1ccc2c(c1)nnn2[C@@H](C)c1ccccc1 6668145 GHARTXAMIFBECI-LBPRGKRZSA-N 295.342 3.217 0 50 CGAA CC(C)[C@@H](CNc1cnc2ccccc2n1)N1CCCC1 59420397 XNDSOMJSSXXQPI-MRXNPFEDSA-N 284.407 3.162 0 50 CGAA COc1ccc(Cc2noc(-c3ccncc3C)n2)cc1F 345709263 IBVSSMPPXJJAHG-UHFFFAOYSA-N 299.305 3.179 0 50 CGAA CCn1c([C@H](C)Nc2nccc(C)n2)nc2ccccc21 129948761 BDJXWUJDMYXAEC-LBPRGKRZSA-N 281.363 3.328 0 50 CGAA O=C(Cn1ccc2c(Cl)cccc21)NCc1ccncc1 31819013 ANMDNWZGSQLWTO-UHFFFAOYSA-N 299.761 3.006 0 50 CGAA O=C(O)c1ccccc1CN1CCC[C@H]1c1ccccn1 67675524 DNEVIFGYEVVRTR-INIZCTEOSA-N 282.343 3.117 0 50 CGAA c1cn(Cc2ccc3c(c2)CCCO3)c(C2CC2)n1 77300465 FSPWJKOSJBYRQU-UHFFFAOYSA-N 254.333 3.134 0 50 CGAA O=C(CCc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1 220561507 OLWVVUFESYZOHP-SFHVURJKSA-N 295.382 3.191 0 50 CGAA CC[C@H](C)c1ccccc1NC(=O)NCCc1c[nH]cn1 96153105 MKCJAWFUKZNPKT-LBPRGKRZSA-N 286.379 3.287 0 50 CGAA COC[C@@H]1CCCN1C(=O)Nc1cccc(SC)c1 95520787 KCVZUOXBHHIUAI-LBPRGKRZSA-N 280.393 3.051 0 50 CGAA Cc1ccc2c(C)c(C(=O)NCCc3nc(C)c[nH]3)oc2c1 91595449 MHONORPGXRCTDR-UHFFFAOYSA-N 297.358 3.054 0 50 CGAA CCc1cnc(C)nc1C[C@H]1COc2cc(OC)ccc2C1 91877087 JYXIEAVOAITGET-ZDUSSCGKSA-N 298.386 3.150 0 50 CGAA Cc1cnccc1-c1ccc2c(c1)CC[C@@]1(COC(=O)N1)C2 864535540 WROUYYWUZJYRJC-SFHVURJKSA-N 294.354 3.024 0 50 CGAA CC(C)c1nnc([C@@H](C)NC(=O)CCc2ccsc2)o1 299756096 BOVKDRZSLUNRAF-SNVBAGLBSA-N 293.392 3.065 0 50 CGAA CC(C)c1ccc(-n2ncnc2-c2ccc(CO)o2)cc1 828827034 VXWWMTNUOVWNSH-UHFFFAOYSA-N 283.331 3.143 0 50 CGAA Cc1ccncc1Cn1c(C(=O)O)cc2ccccc21 1875290117 XKAWTAFPYLSWRK-UHFFFAOYSA-N 266.300 3.091 0 50 CGAA Cc1cnn([C@H](C)C(=O)Nc2ccc3oc(C)cc3c2)c1 952965575 QKVSCHRUPPXGHS-GFCCVEGCSA-N 283.331 3.446 0 50 CGAA CC(C)[C@](C)(O)CNc1ccc2cc(Cl)cnc2n1 892467996 CCOUOBSVGHAPIS-CQSZACIVSA-N 279.771 3.102 0 50 CGAA Fc1cccc2c1CC[C@@H]2Sc1nc2cncnc2[nH]1 1324140227 QCIWXBJIECLFJQ-LBPRGKRZSA-N 286.335 3.272 0 50 CGAA CCc1nsc(N2C[C@@H](c3ccccc3)OC[C@@H]2C)n1 271316151 JQHYTOXRGWBRCY-AAEUAGOBSA-N 289.404 3.067 0 50 CGAA CC(C)Oc1cncc(N2CCC[C@H]2c2cccnc2)n1 547789478 XZIFANWQJLFENZ-AWEZNQCLSA-N 284.363 3.000 0 50 CGAA CC[C@@H](C)CN(C)c1ccccc1S(=O)(=O)C(F)F 301292376 XBSZRYSENJFOPP-SNVBAGLBSA-N 291.363 3.165 0 50 CGAA Cn1c([C@@H]2CCCN2Cc2ccco2)nc2c1CCCC2 275593707 PWWRSFCQGFGLIL-INIZCTEOSA-N 285.391 3.229 0 50 CGAA Cc1cc(NC(=O)CN[C@H]2CCC[C@@H]2CCC(C)C)no1 170607269 NATBUALIHZVSNV-KGLIPLIRSA-N 293.411 3.116 0 50 CGAA Cc1ccc(F)c(C(=O)N2CCS[C@@H](C)CC2)c1 170612934 HXXRMVORIDXFOO-NSHDSACASA-N 267.369 3.102 0 50 CGAA CCc1nccn1C[C@H](C)NCc1cccc(SC)c1 1506406587 LUNBHRNYYPTWBZ-ZDUSSCGKSA-N 289.448 3.346 0 50 CGAA CCCN(CCc1ccccc1)CC[C@H]1CCOC1 1529113386 XTUDSHFOFGRTRD-KRWDZBQOSA-N 261.409 3.368 0 50 CGAA CN(CCCn1cccn1)Cc1ccc(F)c(Cl)c1 215700930 BNFNMXJHEMEDAF-UHFFFAOYSA-N 281.762 3.198 0 50 CGAA Clc1cccc(CNC[C@@H]2CCCO2)c1Cl 5019365 OWBZUMFNTRZPAU-JTQLQIEISA-N 260.164 3.262 0 50 CGAA COc1ccc2ccccc2c1CN1CCC[C@@H](CO)C1 5729832 CERNYGYBEWSHHI-CQSZACIVSA-N 285.387 3.053 0 50 CGAA CCCOC(=O)c1c(N)sc2c1CC[C@H](CC)C2 5793534 UQRUISHFRQNZNV-VIFPVBQESA-N 267.394 3.412 0 50 CGAA CC(C)CN1CCC(C(=O)N[C@H](C)c2ccccc2)CC1 12382262 ISDYEVLJIMCCQK-OAHLLOKOSA-N 288.435 3.232 0 50 CGAA CCCCOc1ccc(C(=O)NCc2ccncc2)cc1 17360289 WHEBUQMZGLKZEK-UHFFFAOYSA-N 284.359 3.191 0 50 CGAA CCc1ccccc1-n1nc(C)nc1[C@H]1C[C@@H]2CC[C@H]1O2 1857716476 NSIAOMDISPRPLK-OFQRWUPVSA-N 283.375 3.173 0 50 CGAA CCOC(=O)c1cc2cccc(Br)c2[nH]1 2539041 FKIRSCKRJJUCNI-UHFFFAOYSA-N 268.110 3.107 0 50 CGAA in-vitro CCOC[C@@H]1CCN(c2cc(Nc3ccccc3)ncn2)C1 663685662 ARGCVSGOBTZIJT-CQSZACIVSA-N 298.390 3.083 0 50 CGAA CCCC[C@H](C)C(=O)Nc1cnn(-c2ccccn2)c1 252480134 BWKQLAWEQUYSJB-LBPRGKRZSA-N 272.352 3.032 0 50 CGAA CCCC[C@@H](CC)COC(=O)c1nc[nH]c2nccc1-2 850007623 KSYZNWLYIWERJB-LLVKDONJSA-N 275.352 3.283 0 50 CGAA O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3Cl)C[C@@H]2C1 1775983136 YNNZWQASXHTFGD-ZSBIGDGJSA-N 286.202 3.196 0 50 CGAA CCOC(=O)N1CCC(Nc2ccc(C)cc2)CC1 431482 FUUMGBAYZHJVPQ-UHFFFAOYSA-N 262.353 3.028 0 50 CGAA COc1cc(OC)c(NC(=O)c2cccnc2)cc1Cl 436875 MMKWDXZNOCOTAU-UHFFFAOYSA-N 292.722 3.005 0 50 CGAA CNC[C@@H]1CCCN1C(=O)c1sc2ccccc2c1C 237151322 LONFUPBDXGWBQN-LBPRGKRZSA-N 288.416 3.034 0 50 CGAA OC[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccccc1 241121854 JEHNWCQRZHAXKW-OBRKIGFESA-N 271.404 3.134 0 50 CGAA CO[C@H](CN[C@@H](C)c1cccc(O)c1)C1CCCC1 658315984 ONGPJCZSGROHHD-BLLLJJGKSA-N 263.381 3.248 0 50 CGAA CCC1(CC)C(=O)C(C)(C)C(=O)O[C@H]1c1ccccn1 111994 LRPHGLCFXAYNKR-LBPRGKRZSA-N 275.348 3.081 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(Cl)c2)cn1 1426067 STJQYRIYNVFAHX-UHFFFAOYSA-N 277.711 3.388 0 50 CGAA O=C(O)c1cccc2c1C(=O)c1cc(Cl)ccc1-2 193327 OQPCESKPMRSZCX-UHFFFAOYSA-N 258.660 3.250 0 50 CGAA COC(=O)c1cccc(OC(=O)Nc2cccc(C)c2)c1 291455 HBHUGNFHDWZCSM-UHFFFAOYSA-N 285.299 3.393 0 50 CGAA COc1cccc(-c2ccc(-c3noc(C)n3)c(OC)n2)c1 498577 MKEQEQIBMANEEH-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA Cc1occc1C(=O)NCCc1ccc(Cl)cc1 1056401 NOIISULKBZHFTG-UHFFFAOYSA-N 263.724 3.214 0 50 CGAA COc1ccc(OCCCC(=O)Nc2ccccc2)cc1 1778169 HKIYFNQWBWKDBE-UHFFFAOYSA-N 285.343 3.493 0 50 CGAA O=C1Nc2c(C(F)(F)F)cccc2C12SCCS2 2868643 YTGWZPCQQXILFZ-UHFFFAOYSA-N 291.319 3.290 0 50 CGAA Cn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O 2877278 SLGOWNPJQDMMTE-UHFFFAOYSA-N 262.312 3.114 0 50 CGAA O=C1N(c2ccccc2)c2ccccc2[C@@]1(O)C(F)(F)F 3190434 LPMSDVVUOUVOMW-AWEZNQCLSA-N 293.244 3.115 0 50 CGAA COC(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1 3556006 WBHOZIHAOCLHNA-UHFFFAOYSA-N 287.290 3.173 0 50 CGAA Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2n1C 4679437 MLQLLNHLLSVEGG-UHFFFAOYSA-N 294.358 3.203 0 50 CGAA CC(C)NC[C@@H](O)Cn1c2ccccc2c2ccccc21 4719082 OOXSJCXMBQQBMW-CQSZACIVSA-N 282.387 3.153 0 50 CGAA O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@H]1CCCO1 6507924 GSXCOOBKWVYTJS-GOSISDBHSA-N 295.382 3.191 0 50 CGAA C[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccncc1 7184002 LYNOJCPEPOIVIV-JTQLQIEISA-N 292.741 3.294 0 50 CGAA Cn1cc([C@H](CN)c2ccccc2)c2ccccc21 9696492 NBHVFWUDGJEAON-OAHLLOKOSA-N 250.345 3.269 0 50 CGAA NC(=O)N1CCCCC[C@@H]1c1ccc(Cl)cc1 117467296 ZPPQZMVLFULEPD-GFCCVEGCSA-N 252.745 3.336 0 50 CGAA CCOc1ccccc1NC(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101170842 ILPWRXLLJLZHSS-UOVKNHIHSA-N 271.360 3.316 0 50 CGAA FC(F)(F)c1ccc(NCc2cccnc2)nc1 20559143 XNNZDWKVBBWUBZ-UHFFFAOYSA-N 253.227 3.108 0 50 CGAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CC[C@@H](Cc2ccc(F)cc2)C1 248367451 UBOCINTZRJWGFB-QMCVQRASSA-N 287.378 3.263 0 50 CGAA Cc1ccnc(N[C@@H]2CCN(c3ncccc3Cl)C2)c1 347745399 WBMKHPNKCLQDGY-GFCCVEGCSA-N 288.782 3.129 0 50 CGAA CCC(=O)Nc1cc(C(=O)NC2CCCC2)ccc1Cl 65362580 LJKRQRAGVGEFMW-UHFFFAOYSA-N 294.782 3.361 0 50 CGAA CCCn1cc(CNC(=O)C[C@@H]2CCc3ccccc32)cn1 65458928 JWMXIAISNIUZNX-INIZCTEOSA-N 297.402 3.029 0 50 CGAA CCN(Cc1ccccc1)C(=O)[C@H]1OCCc2ccccc21 136513608 PICHLORQJRLGDK-SFHVURJKSA-N 295.382 3.349 0 50 CGAA CC(C)NC(=O)N1CCC(Cc2cc(F)ccc2F)CC1 454134030 NRJWBDHHGQSREI-UHFFFAOYSA-N 296.361 3.337 0 50 CGAA CCCCC(=O)Nc1nnc(CC2CCCC2)s1 2105515 VCSOZWLVRYYIHJ-UHFFFAOYSA-N 267.398 3.400 0 50 CGAA c1cncc(CN2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 36686121 ZPVROJANKKNYRG-OAHLLOKOSA-N 292.386 3.338 0 50 CGAA O=C(c1c(F)cccc1Cl)N1CC(c2ccncc2)C1 72146364 ZCNCRSXEDWCTCZ-UHFFFAOYSA-N 290.725 3.114 0 50 CGAA Cc1n[nH]c(C)c1-c1nc(C2(c3ccccc3)CC2)no1 32590376 NHXMVIBYAGKMLU-UHFFFAOYSA-N 280.331 3.156 0 50 CGAA COc1cccc(OC)c1-c1noc(-c2ncccc2C)n1 32586970 OJWFWGAZZFGQGR-UHFFFAOYSA-N 297.314 3.124 0 50 CGAA Cc1ccccc1Cc1nn2c(C(C)C)nnc2s1 71776460 RQPRMZYGYZUYCW-UHFFFAOYSA-N 272.377 3.208 0 50 CGAA CC1CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C1 478868010 JQCJIVZAQXLTPJ-UHFFFAOYSA-N 259.136 3.477 0 50 CGAA CN(C)C(=O)Cc1ccc(Nc2cccc(N(C)C)c2)cc1 1174962224 GYCJDHQQMXLYFK-UHFFFAOYSA-N 297.402 3.127 0 50 CGAA C[C@H]1CC(C)(C)CC[C@H]1NC(=O)c1ncncc1Cl 177717391 YMRCBOPZENPYBI-GXSJLCMTSA-N 281.787 3.075 0 50 CGAA Cc1cc(N2C[C@H](O)C[C@H]2C)c2cc(Cl)cc(C)c2n1 225349125 LIXCFTQUDWMSRP-DGCLKSJQSA-N 290.794 3.465 0 50 CGAA Cc1ccccc1N1N[C@@](C)(CCc2ccccc2)NC1=O 334160564 HQKQZUPQWIMPNC-SFHVURJKSA-N 295.386 3.378 0 50 CGAA COC(=O)c1sc2cncc(Br)c2c1C 95742670 MUOYGRONALMVJQ-UHFFFAOYSA-N 286.150 3.154 0 50 CGAA CC(=O)N1C[C@H](c2ccccc2)O[C@H](c2ccc(F)cc2)C1 144788798 KFDLVYOYKFOZSP-MSOLQXFVSA-N 299.345 3.487 0 50 CGAA NC(c1c(F)cccc1F)c1c(F)cccc1F 93410439 FFHGVGWDQXVRGC-UHFFFAOYSA-N 255.214 3.291 0 50 CGAA C[C@H](CCc1ccco1)n1cc(-c2nccs2)nn1 95379494 PWBUFPHQGLDIHE-SNVBAGLBSA-N 274.349 3.188 0 50 CGAA Cc1ccnc(NCCc2csc(C(C)C)n2)n1 95364052 PQAOXOPJKRJZBH-UHFFFAOYSA-N 262.382 3.020 0 50 CGAA C[C@@H]([C@H](O)c1ccccc1)N(C)CCC(=O)c1ccccc1 96026511 ZKLHFLNDKHNOSE-KXBFYZLASA-N 297.398 3.313 0 50 CGAA O=C(N[C@@H]1CC[C@H]2C[C@H]2C1)C1CCc2ccccc2CC1 627976040 QSYMGTUOBVEWAX-OKZBNKHCSA-N 283.415 3.486 0 50 CGAA CCOC(=O)Cc1cc(F)cc(Cl)c1Cl 263625174 XJMANICCFUVZSY-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA Cc1ccn(CCN2CCC[C@H]2c2ccccc2)n1 299784578 MLAUHXMNJODCSN-INIZCTEOSA-N 255.365 3.029 0 50 CGAA CCCC[C@H](NC(=O)c1cc[nH]c1)c1cccnc1 822830948 YSNNQUWPZMTBCL-AWEZNQCLSA-N 257.337 3.071 0 50 CGAA O=S(=O)(Cc1ccccc1)[C@H]1CCCc2cccnc21 1875282279 WARCRRNIUDXAKO-HNNXBMFYSA-N 287.384 3.074 0 50 CGAA COc1cc(N[C@@H](C)c2cnc[nH]2)c(OC)cc1Cl 1875285173 FRTAXZRJYSHXAZ-QMMMGPOBSA-N 281.743 3.253 0 50 CGAA CC(C)C[N@]1C[C@@H]1COc1ccccc1C(C)(C)CCO 1875381539 YDSNKCQUQWBDIY-DNVCBOLYSA-N 291.435 3.066 0 50 CGAA Cc1cnc2cccc(OC[C@H]3C[N@]3CC(C)C)c2c1 1875378553 GCIHFFRKZYCOGH-KUHUBIRLSA-N 270.376 3.262 0 50 CGAA Cc1n[nH]c(C)c1CCCN(C)Cc1ccc2c(c1)CCO2 952992139 XNIVUMYAOONRGN-UHFFFAOYSA-N 299.418 3.026 0 50 CGAA Fc1ccc2ncnc(N[C@H]3COc4ccccc43)c2c1 301100140 KGZYYKLSMHIHTH-AWEZNQCLSA-N 281.290 3.315 0 50 CGAA FC(F)(F)c1ccn(Cc2nccn2-c2ccccc2)n1 225655958 OGPOJSDLZGDREG-UHFFFAOYSA-N 292.264 3.136 0 50 CGAA CC[C@H](NCc1ccc(Br)o1)[C@H]1CCCO1 191486491 OSUQLHSUGOLRDF-WDEREUQCSA-N 288.185 3.089 0 50 CGAA c1csc(-c2n[nH]cc2N[C@H]2CCOC3(CCC3)C2)n1 568718312 XXFNCLGMHGPMKG-JTQLQIEISA-N 290.392 3.047 0 50 CGAA CN(Cc1ccc(F)c(Cl)c1)C[C@@H]1CCCCO1 92427724 XYWUYWJWSGDZAZ-LBPRGKRZSA-N 271.763 3.480 0 50 CGAA CC(C)c1cc(N(C)Cc2cnc3ccccc3n2)ncn1 1704304226 BLOPQSPYFZMCOZ-UHFFFAOYSA-N 293.374 3.180 0 50 CGAA COc1ccc(-c2c(C)oc3cc(O)ccc3c2=O)cc1 5730183 LEVXOZABOPNCSR-UHFFFAOYSA-N 282.295 3.483 0 50 CGAA biogenic COc1cccc(CC[C@@H]2CCCN(Cc3ncc[nH]3)C2)c1 12302421 UJATVKKRWIQFRV-INIZCTEOSA-N 299.418 3.263 0 50 CGAA COc1ccc(OC)c([C@@H](C)NC(=O)CC(C)(C)C)c1 12383665 CJFJOQUUWKIGOP-LLVKDONJSA-N 279.380 3.317 0 50 CGAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1Cl 16647482 VTSAIOHEZFPQLQ-UHFFFAOYSA-N 264.741 3.123 0 50 CGAA CCc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1 169765210 IPFGQVRBZIGPJG-UHFFFAOYSA-N 280.331 3.220 0 50 CGAA O[C@@H]1C[C@@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@@H]2C1 1857682528 MKMROXXAWDCDOP-PTEHBNRSSA-N 288.778 3.095 0 50 CGAA CCCC[C@@H]1CN(C(=O)c2cccn2C)C[C@H](C(C)C)O1 1857717429 RQNVNZIGKRBYFL-GDBMZVCRSA-N 292.423 3.081 0 50 CGAA CCc1ccc2occ(C(=O)NCc3ccccn3)c2c1 225490948 WBAMOXUGNRPFEM-UHFFFAOYSA-N 280.327 3.320 0 50 CGAA Cc1[nH]nc(CNc2cnc3ccccc3c2)c1C 1201704474 NOYHUMGALNPGRP-UHFFFAOYSA-N 252.321 3.187 0 50 CGAA O=C(N[C@H](c1ncccn1)C1CC1)c1sccc1C1CC1 906234679 WVNWFPZYGKQWTF-ZDUSSCGKSA-N 299.399 3.297 0 50 CGAA C[C@@H](N)[C@@H]1CCCN(C(=O)c2ccc3sccc3c2)C1 269282472 REBCNNTZMDTJQA-BXUZGUMPSA-N 288.416 3.101 0 50 CGAA COC(=O)c1nc(-c2ccccc2)oc1N1CCCCC1 71402 PNSCEPPMHQYOGX-UHFFFAOYSA-N 286.331 3.119 0 50 CGAA CCN(CCF)C(=O)c1c(OC)cccc1C(F)F 2325800085 NWFGEVNJSOMJRI-UHFFFAOYSA-N 275.270 3.064 0 50 CGAA COc1cc(-c2cc3c4c(c2)CC(=O)N4CCC3)ccc1F 864547052 RADGBLFDEFAGND-UHFFFAOYSA-N 297.329 3.337 0 50 CGAA COc1ccc(Nc2ncnc3ccccc23)c(OC)c1 132639 QEFMUTBDHWAMEP-UHFFFAOYSA-N 281.315 3.391 0 50 CGAA CCc1cc(=O)oc2cc(O[C@H](C)C(C)=O)c(Cl)cc12 302506 VPTHTXHNVGIBIQ-SECBINFHSA-N 294.734 3.365 0 50 CGAA CC(C)(C)C(=O)NC(=S)Nc1ccc(F)c(Cl)c1 309898 KFARVVUYNABYLQ-UHFFFAOYSA-N 288.775 3.338 0 50 CGAA Cc1ccc(OCCn2nnc3ccccc32)c(C)c1 312242 GTGZNWMURHACOD-UHFFFAOYSA-N 267.332 3.127 0 50 CGAA CCOc1ccccc1C(=O)Oc1ccccc1OC 363957 ZJSHYPWTQKUNIW-UHFFFAOYSA-N 272.300 3.313 0 50 CGAA Cc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 426192 GEWIXEZFGRJSRC-UHFFFAOYSA-N 252.273 3.418 0 50 CGAA CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C 441344 ZJDPKCKLUYBDFY-UHFFFAOYSA-N 297.358 3.249 0 50 CGAA CCC(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1 442147 XYJGSSXJRZTONS-UHFFFAOYSA-N 298.342 3.296 0 50 CGAA O=C(CSc1ccc(Cl)cc1)N1CCCC1 443844 TZSKHTJHQWJHKY-UHFFFAOYSA-N 255.770 3.055 0 50 CGAA COc1ccc(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 474423 KNAWZPVLZORTSV-ZWKOTPCHSA-N 295.382 3.158 0 50 CGAA O=c1ccccn1Cc1ccc(Cl)c(Cl)c1 1069767 JMJZHWQTGHJHSR-UHFFFAOYSA-N 254.116 3.203 0 50 CGAA Cc1ccccc1CSc1nnc(-c2ccccc2)n1N 531072 XDWJUWOUWLEINN-UHFFFAOYSA-N 296.399 3.260 0 50 CGAA CC(=O)c1cccc(NC(=O)N2CCCC[C@@H]2C)c1 1741623 CNQMXXKKQVPGIU-NSHDSACASA-N 260.337 3.296 0 50 CGAA CCCCOc1ccc(Br)cc1C(=O)O 2584161 RCXOVWCSSBXAIH-UHFFFAOYSA-N 273.126 3.326 0 50 CGAA Cc1cccc(N2CCN(C(=O)c3ccoc3C)CC2)c1C 2746636 DVPZYAJIRYWAKN-UHFFFAOYSA-N 298.386 3.167 0 50 CGAA CCc1ccc(OCc2ccc3c(n2)NCC3)c(C(C)=O)c1 2356160529 WPVNLXYGXQTBTF-UHFFFAOYSA-N 296.370 3.394 0 50 CGAA COc1cccc([C@H](C)NC(=O)[C@H](C)Oc2ccccc2)c1 6741007 RCTQDCGAVJYTPG-KBPBESRZSA-N 299.370 3.340 0 50 CGAA c1ccc(-c2ccc(CN3CCOCC3)cc2)cc1 23281273 MDGALBAMJOZMMH-UHFFFAOYSA-N 253.345 3.186 0 50 CGAA Cc1ccc(C(C)(C)C[C@H](C)N(C)CCN(C)C)o1 22077789 OGSKKQXDSUHHIK-ZDUSSCGKSA-N 266.429 3.138 0 50 CGAA O=c1c(CN2CCc3ccccc3C2)coc2ccccc12 22591864 LTTRMYOQBAGCAY-UHFFFAOYSA-N 291.350 3.351 0 50 CGAA CSc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C)cc1 22078233 PDAYATZXUZFRMY-XJKSGUPXSA-N 276.449 3.077 0 50 CGAA C[C@H]1CC(c2nc(-c3cc[nH]c4nccc3-4)no2)C[C@H](C)O1 351152082 JAQJLKKFVZNIFB-UWVGGRQHSA-N 298.346 3.236 0 50 CGAA CC[C@@H]1CCc2sc(C(=O)NN3CCCCC3)cc2C1 6489365 QMJJLWZAFJMCMW-GFCCVEGCSA-N 292.448 3.394 0 50 CGAA FC(F)(F)c1nnc(N2CCc3ccccc3C2)s1 153087013 WLFMFVCCKAXQAL-UHFFFAOYSA-N 285.294 3.120 0 50 CGAA CCC(=O)NCCSCc1c(F)cccc1Cl 71375970 JAWQNFTYPRTWFM-UHFFFAOYSA-N 275.776 3.239 0 50 CGAA Cc1cccc(OC2CCN(C(=O)c3ccoc3)CC2)c1 77322228 ZUKJVSGHTCGXRC-UHFFFAOYSA-N 285.343 3.272 0 50 CGAA CC(=O)NCCOc1cc(C)c(Cl)c(C)c1Cl 40544874 RDPOPGWDGGCCKQ-UHFFFAOYSA-N 276.163 3.125 0 50 CGAA c1cn(CC2CC2)c([C@@H]2CCCN(CC3CCC3)C2)n1 82156322 WBHFXVBNYAUALS-MRXNPFEDSA-N 273.424 3.273 0 50 CGAA O=C(O)CCC(=O)OC(c1ccccc1)c1ccccc1 196332158 CACQCLITHIDPSC-UHFFFAOYSA-N 284.311 3.184 0 50 CGAA CCCCn1nc(C)nc1CCC(=O)c1ccccc1 95510658 UONHLHHSZXHVGT-UHFFFAOYSA-N 271.364 3.202 0 50 CGAA Cc1ccc(NC(=O)N2CCCC[C@H]2CO)cc1C(C)C 95524731 UOUFPSLEDPQANK-HNNXBMFYSA-N 290.407 3.497 0 50 CGAA Cc1cc(Br)cc(CN2CCCC2)c1 230554263 ZAMCVDLWUVTDCA-UHFFFAOYSA-N 254.171 3.353 0 50 CGAA Clc1cccc(Cc2noc([C@H]3C[C@H]4CC[C@H]3O4)n2)c1 264980985 LGIVTINRKVZCNU-FRRDWIJNSA-N 290.750 3.349 0 50 CGAA FC(F)(F)Cn1nc(C2CC2)nc1[C@@H]1C[C@@H]2C=C[C@H]1C2 825693439 GXILBMXRLRRDEM-DVVUODLYSA-N 283.297 3.397 0 50 CGAA CC(C)Cc1ccc(CN2CCc3nocc3C2)s1 821459802 HGFDJLSZQLGJES-UHFFFAOYSA-N 276.405 3.493 0 50 CGAA CCCC[C@@H](NC(=O)c1ccc[nH]1)c1cccnc1 822830898 JBVKMKAOOXVKHE-CYBMUJFWSA-N 257.337 3.071 0 50 CGAA CC(C)n1cc(CNc2ncc(F)cc2Cl)cn1 952964822 XEHAGNWUUHKDAZ-UHFFFAOYSA-N 268.723 3.264 0 50 CGAA Cc1cn(C(C)C)cc1C(=O)NC1([C@@H]2CCCO2)CCC1 1875396417 GRGBOPKHMCKSDY-HNNXBMFYSA-N 290.407 3.209 0 50 CGAA c1ccc(-c2nccs2)c(OC[C@H]2C[N@]2C2CCC2)c1 1875380265 KGVOORGFNLZKOO-FZKQIMNGSA-N 286.400 3.426 0 50 CGAA CN(CC[C@@H]1CCc2ccccc21)[C@@H]1CCCC[C@H]1O 1473695990 AYANDYXJQIJDTM-CGTJXYLNSA-N 273.420 3.342 0 50 CGAA CC[C@H]1CCCC[C@H]1NC(=O)N1C[C@@H](C)O[C@H](CC)C1 225421724 FZCTVBXJLNUYOK-LXTVHRRPSA-N 282.428 3.164 0 50 CGAA Cc1noc2ncnc(N[C@H]3CCCc4c(O)cccc43)c12 192549652 RVXZGKCMOWEZJU-LBPRGKRZSA-N 296.330 3.121 0 50 CGAA COc1ccccc1-c1noc(CN(C)CC(C)(C)C)n1 726971644 MRBFZQSNAXXBIC-UHFFFAOYSA-N 289.379 3.223 0 50 CGAA CC1=CC2(CCN(c3nnc(C(C)C)s3)CC2)OCC1 1704306780 YEQKOAQHRHDXKX-UHFFFAOYSA-N 293.436 3.367 0 50 CGAA CCc1c(C(=O)Nc2cc(C)on2)csc1C 13744266 UDRMPABHZSJYNP-UHFFFAOYSA-N 250.323 3.168 0 50 CGAA Cc1cc(C(=O)Nc2ccc(Cl)cn2)cs1 13746862 XWQPVBRTDSEMLD-UHFFFAOYSA-N 252.726 3.357 0 50 CGAA CCOC(=O)C1CCN(c2cc(C)c3ccccc3n2)CC1 5092544 KCLQLVWQCHMDHB-UHFFFAOYSA-N 298.386 3.323 0 50 CGAA Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)n1 5394587 AEOJKPRDVPHTTM-LLVKDONJSA-N 290.750 3.449 0 50 CGAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CNC1CCCC1 12438642 NNSJFMSDVCESAL-SPUZQDLCSA-N 297.483 3.357 0 50 CGAA CCCc1cc(=O)[nH]c(SCCc2ccccc2)n1 15990190 AKDLZFWUKXUMLW-UHFFFAOYSA-N 274.389 3.057 0 50 CGAA CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)C(C)C 16578921 SDWZAIZIIVGLJR-UHFFFAOYSA-N 287.363 3.050 0 50 CGAA C[C@H]1CN(C(=S)Nc2cccc(Cl)c2)C[C@@H](C)O1 18251253 XQDFJJLQTFQVOL-AOOOYVTPSA-N 284.812 3.146 0 50 CGAA CCCCn1c2ccccc2c2nnc(S)nc21 2420403 TZSPQWVDNIXGGO-UHFFFAOYSA-N 258.350 3.068 0 50 CGAA CS(=O)(=O)Cc1ccccc1NC[C@@H]1CC[C@@H]2C[C@@H]2C1 585091668 LLAGFZVWZCPNIQ-NFAWXSAZSA-N 293.432 3.079 0 50 CGAA Cc1ccc(CNC[C@@H]2CCCc3ccc(C(=O)O)cc32)o1 901879377 NJGSKIKPCVTUGJ-HNNXBMFYSA-N 299.370 3.496 0 50 CGAA CCc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1 376281 NNUQRNQKMGINAD-UONOGXRCSA-N 275.348 3.079 0 50 CGAA Cc1cc(Cl)ccc1C(=O)NC1CCC(C(=O)O)CC1 235752155 MYUFUBMDWPLUSK-UHFFFAOYSA-N 295.766 3.022 0 50 CGAA C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCCC1 12380370 HUQFQHXQRKJDAN-CYBMUJFWSA-N 269.344 3.230 0 50 CGAA O=C1CN(C(=O)c2sccc2Cl)c2ccccc2N1 163024534 IDTNDKYIRAVRSC-UHFFFAOYSA-N 292.747 3.000 0 50 CGAA Cc1ccc([C@H](C)C(=O)N[C@@H]2CC[C@@H]3C[C@@H]3C2)cc1 2325754962 SGKMZCPFNBVEFS-LCGIIJARSA-N 257.377 3.403 0 50 CGAA Cc1cccc(C(=O)N2CCc3ccccc3C2)c1 29310 IZLDFFPTAVWBQW-UHFFFAOYSA-N 251.329 3.194 0 50 CGAA O=C(Nc1ccccc1F)c1ccc2snnc2c1 94985 QGFYHDFLHIJCEA-UHFFFAOYSA-N 273.292 3.083 0 50 CGAA CCOC(=O)c1oc2ccc(C=O)c(Cl)c2c1C 188460 RHTZYOYJELTQJO-UHFFFAOYSA-N 266.680 3.384 0 50 CGAA Cc1ccc(NS(=O)(=O)c2ccccc2C)cc1 362222 OVTOOOAVPLBDQP-UHFFFAOYSA-N 261.346 3.104 0 50 CGAA COc1ccc(N2C(=O)C[C@H]2c2ccccc2)cc1 399944 KMVMYLUYRYWTSX-HNNXBMFYSA-N 253.301 3.173 0 50 CGAA Cc1ccc(O)c(CN[C@@H]2CCCC[C@@H]2C(F)(F)F)n1 112716537 HGBQRXODPKZVMA-WDEREUQCSA-N 288.313 3.306 0 50 CGAA Cc1csc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)n1 1462953 GVSSMDBLLLTCAF-LSDHHAIUSA-N 292.404 3.176 0 50 CGAA CC[C@@H](Oc1ccc(Br)cc1Cl)C(=O)O 2526137 YSDVFPWDLGHWMF-MRVPVSSYSA-N 293.544 3.345 0 50 CGAA CCOc1ccc(Cn2c(=O)oc3ccccc32)cc1 4487846 IELSAMNEQDZXGT-UHFFFAOYSA-N 269.300 3.042 0 50 CGAA CCCOc1ccccc1C(=O)Nc1nccs1 4984240 MNGXSZFDOGTITQ-UHFFFAOYSA-N 262.334 3.184 0 50 CGAA C/C=C(\C)CN1CCO[C@@H](Cc2ccc(F)cc2)C1 65395688 HLAOUTDSJJWHGH-JORANLSZSA-N 263.356 3.035 0 50 CGAA c1ccc(N[C@H]2CCN(Cc3ccc4cn[nH]c4c3)C2)cc1 127075308 GXIXVGFHVHXLHJ-KRWDZBQOSA-N 292.386 3.249 0 50 CGAA COc1cc2ccccc2cc1CNC[C@]1(O)CCC[C@H]1C 449343723 MPPNHBXHQUPFCH-AUUYWEPGSA-N 299.414 3.489 0 50 CGAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnn1 4722180 QOIWGTICOKXHSE-UHFFFAOYSA-N 268.103 3.036 0 50 CGAA Cc1nccc(N(C)[C@@H]2C[C@H](Oc3ccccc3)C2(C)C)n1 239352327 ABSRFNCGKAPFBO-CVEARBPZSA-N 297.402 3.467 0 50 CGAA COc1ccc(Nc2nccc(-c3ccco3)n2)cc1 34276501 BDMNVSUUVUANCR-UHFFFAOYSA-N 267.288 3.489 0 50 CGAA CCOC(=O)c1cc2cc(Br)ccc2nc1C 32099548 WOWPFIGSWCNAHK-UHFFFAOYSA-N 294.148 3.482 0 50 CGAA Cc1sccc1CC(=O)N1CCc2cc(F)ccc21 338102392 AJOOGXMGBYEBSU-UHFFFAOYSA-N 275.348 3.327 0 50 CGAA CCN(CC[C@H](C)c1ccc(C)o1)CCn1cccn1 216316418 HSNMFEGLOPJITA-AWEZNQCLSA-N 275.396 3.300 0 50 CGAA CC[C@@H](CN1CCN(C(C)=O)CC1(C)C)c1ccccc1 253419064 HRYICMXIYYPAIY-INIZCTEOSA-N 288.435 3.123 0 50 CGAA Cc1cc(C)n(-c2cccc(-c3ccc(C(=O)O)cn3)c2)n1 216323076 JWUPTXNDOORKBC-UHFFFAOYSA-N 293.326 3.249 0 50 CGAA CCN(CC)C[C@H](C)C(=O)c1cn(C)c2ccccc12 34454681 HMNRSTZBMVZIBE-ZDUSSCGKSA-N 272.392 3.339 0 50 CGAA CC(C)[C@H]1CCC[C@@H](NC(=O)CCc2ncc[nH]2)CC1 287958951 SKEFIIFYBCOABA-UONOGXRCSA-N 277.412 3.063 0 50 CGAA CCCCNc1cc(F)c(Br)cc1N 85105430 BOVCPQMISNTGGW-UHFFFAOYSA-N 261.138 3.382 0 50 CGAA c1cc2c(c(-c3cnn([C@H]4CCCCO4)c3)c1)OCC2 426428669 AAIUIXNOTBSLQB-OAHLLOKOSA-N 270.332 3.184 0 50 CGAA Clc1ccsc1CN1CCCC[C@@H]1c1nnc[nH]1 296521581 AKIILUSCMRUNLR-SNVBAGLBSA-N 282.800 3.247 0 50 CGAA Cc1cc(S(=O)(=O)Nc2cccc(O)c2)ccc1Cl 230514969 KVKAKZPSQBQDRX-UHFFFAOYSA-N 297.763 3.155 0 50 CGAA Cc1nc(N2CCCC3(CCNCC3)CC2)sc1C 534664807 RUDJMMIBPUZKBH-UHFFFAOYSA-N 279.453 3.120 0 50 CGAA CCOC(=O)Cc1cc(F)c(Cl)cc1Cl 263623685 JRWPAGGMIJQLJS-UHFFFAOYSA-N 251.084 3.238 0 50 CGAA NC(=O)[C@@H](Cc1ccc(Cl)cc1)SCc1ccco1 185480923 WJTGCGIZISHKDQ-CYBMUJFWSA-N 295.791 3.263 0 50 CGAA O=C(Nc1nc2c(s1)CCCCCC2)C1CCOCC1 299093973 PCQYFVHAKGNSTM-UHFFFAOYSA-N 294.420 3.167 0 50 CGAA CCOCCC(=O)c1cccnc1NC(=O)OC(C)(C)C 725346670 VUGVBWZWRBMDBW-UHFFFAOYSA-N 294.351 3.038 0 50 CGAA CC(C)(C)c1cc2c(O)nc(-c3cn[nH]c3)nc2s1 585137421 YCSKXKBZLJJORL-UHFFFAOYSA-N 274.349 3.085 0 50 CGAA Oc1cccc(NCc2cc(O)nc3ccccc23)c1 670432996 OVWLYJWHZISHSD-UHFFFAOYSA-N 266.300 3.258 0 50 CGAA CC(C)c1ccccc1NC(=O)[C@@H]1C[C@H]2CN[C@H](C2)C1 1875305672 XFJQLCKPOBKIMC-MGPQQGTHSA-N 272.392 3.137 0 50 CGAA Cc1nc2ccc(OC[C@H]3C[N@@]3Cc3ccccc3)cc2o1 1875378760 JTJLTQZFKSDHPZ-FOIQADDNSA-N 294.354 3.399 0 50 CGAA CN(CCN(C)C1CCCC1)Cc1cccc2cc[nH]c12 952985243 UKNOQUQTHKXTMY-UHFFFAOYSA-N 285.435 3.474 0 50 CGAA CC[C@H](N[C@H]1CC[C@@H](O)CC1)c1ccc(F)cc1F 1775987805 OOAIUHCNKZYDID-ZOWXZIJZSA-N 269.335 3.309 0 50 CGAA CCN1CCN(Cc2c(Cl)cccc2Cl)CC1 19633767 AMBYHGFIECWSSH-UHFFFAOYSA-N 273.207 3.131 0 50 CGAA Brc1cccc2c1cnn2[C@@H]1CCCCO1 88267297 SSJAOWRBTUOVMD-LBPRGKRZSA-N 281.153 3.498 0 50 CGAA in-vitro CN(C)c1nccc(CN[C@H]2CCCCc3ccccc32)n1 584908515 WQUXEKUCIFPVHU-KRWDZBQOSA-N 296.418 3.100 0 50 CGAA CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(F)cn1 170605159 PJKPKQISZJLELO-UHFFFAOYSA-N 296.292 3.454 0 50 CGAA O=C(NCc1cccnc1)c1ccc(-c2ccccc2)[nH]1 171818573 FTVWOIVQZXGHRG-UHFFFAOYSA-N 277.327 3.007 0 50 CGAA OCc1cccc(CNCc2ccc(Cl)cc2F)c1 189323047 AJUIXOUXNDEACK-UHFFFAOYSA-N 279.742 3.261 0 50 CGAA FC(F)(F)c1cccc(-c2ncnc(Cl)n2)c1 43220538 WOTYMJCGCPZRKZ-UHFFFAOYSA-N 259.618 3.211 0 50 CGAA in-vitro Cc1nc(NC(=O)c2cscc2C(F)(F)F)[nH]c1C 717255883 FGJJMMGOORVESB-UHFFFAOYSA-N 289.282 3.359 0 50 CGAA c1ccc([C@H]2CN(Cc3ccsc3)CCO2)cc1 97499450 KUOIWVQZZDTTTK-OAHLLOKOSA-N 259.374 3.322 0 50 CGAA COc1cccc(OC)c1-c1c(C(F)(F)F)n[nH]c1C 1506420838 BXUVYYZJHVEDQH-UHFFFAOYSA-N 286.253 3.421 0 50 CGAA COc1cc(C)ccc1CN1CCC[C@@]2(CCC[C@H]2O)C1 1704336388 MXEBAKRUIQCHDQ-MSOLQXFVSA-N 289.419 3.131 0 50 CGAA O=C(O)c1ccc(NCc2cccnc2)cc1Cl 12374824 NVUNMDKIQCAFFV-UHFFFAOYSA-N 262.696 3.045 0 50 CGAA CC[C@H](Oc1ccccc1F)C(=O)NCc1ccccc1 16576579 WHYAIDRWPBBDLM-HNNXBMFYSA-N 287.334 3.300 0 50 CGAA CC1=NO[C@H](CSc2cncc(Br)c2)C1 2325772625 HOXCKLWJYVBDSW-VIFPVBQESA-N 287.182 3.101 0 50 CGAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1 4724919 YFVRICTZIFANOE-NXEZZACHSA-N 299.729 3.309 0 50 CGAA COC(=O)c1cc(Br)c(Cl)cc1F 16159687 CCCDFCRHGYGKGP-UHFFFAOYSA-N 267.481 3.028 0 50 CGAA in-vitro C[C@@H]1c2c[nH]nc2CC[C@@H]1C(=O)OCC1CC2(CCC2)C1 923228220 TWXBJRFIIXRDRJ-AAEUAGOBSA-N 288.391 3.199 0 50 CGAA CC(C)CN(CC(C)C)C(=O)c1ccccc1C(=O)O 3042615 VTRYVINCDWKIID-UHFFFAOYSA-N 277.364 3.139 0 50 CGAA Cc1cccc(O[C@@H](C)C(=O)N2CCCCCC2)c1 6690955 HFNZONCNSHMIJR-AWEZNQCLSA-N 261.365 3.165 0 50 CGAA CN(CC[C@@H]1CCOC1)Cc1ccc2ccccc2n1 670467170 CMDMCKLEUHYVHJ-CQSZACIVSA-N 270.376 3.093 0 50 CGAA CCN(C(=O)Cc1cccs1)C1CCCCC1 30809 ATTJZXSKLQSKSK-UHFFFAOYSA-N 251.395 3.472 0 50 CGAA O=C1C[C@@H](c2ccccc2)CN1Cc1ccccc1 177702 LHEMTKKZJUCLTK-MRXNPFEDSA-N 251.329 3.203 0 50 CGAA COc1cc(OC)cc(C(=O)N2[C@@H](C)CCC[C@@H]2C)c1 187443 VOZOBWMNFQCMFX-RYUDHWBXSA-N 277.364 3.107 0 50 CGAA Cc1sc(C)c(CNC(C)C)c1CNC(C)C 190059 ZSFBCWPBDIIUQI-UHFFFAOYSA-N 254.443 3.361 0 50 CGAA Cc1ccc([C@H](NC(N)=O)c2cccc(C)c2)cc1 228184 BGYOYUBJHHPQCU-HNNXBMFYSA-N 254.333 3.061 0 50 CGAA COC(=O)c1ccccc1NC(=O)c1cccc(C)c1 246213 GHZGNPSPSGOQAR-UHFFFAOYSA-N 269.300 3.034 0 50 CGAA COc1ccc(NC(=O)Nc2cccc(F)c2)cc1 246660 POSKAVHQXSIQHA-UHFFFAOYSA-N 260.268 3.478 0 50 CGAA COc1ccccc1NC(=O)c1c(N)sc2c1CCC2 265241 JDZKBMFIFARPOC-UHFFFAOYSA-N 288.372 3.080 0 50 CGAA CCOc1cc(OCC)cc(C(=O)Nc2cccnc2)c1 447754 JHDUKXLYMAMUBK-UHFFFAOYSA-N 286.331 3.131 0 50 CGAA COC(=O)c1cnc2c(C(F)(F)F)cccc2c1OC 1432732 HCHKTMRPZIWGTG-UHFFFAOYSA-N 285.221 3.049 0 50 CGAA Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)C[C@H](C)C3 2239088 NJDXBOBMBPVBEO-LLVKDONJSA-N 291.354 3.470 0 50 CGAA O=C(Nc1cccc2ccccc12)C(=O)NC1CCCCC1 2497280 VSBVADJCHOKVGA-UHFFFAOYSA-N 296.370 3.227 0 50 CGAA COc1ccc(NCCC(=O)c2cccs2)cc1 2522043 UKEAUCFXIDCTOS-UHFFFAOYSA-N 261.346 3.442 0 50 CGAA C[C@H](NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1 3333531 DWHTYTGXVLVPIQ-NSHDSACASA-N 275.298 3.385 0 50 CGAA COc1ccc(CNc2ncnc3sccc23)cc1 3341311 FJGLKCHDKKGMDH-UHFFFAOYSA-N 271.345 3.312 0 50 CGAA COc1ccc(CNC(=O)c2cccc(OC(C)C)c2)cc1 4843277 HQAOWEPEPOMVFU-UHFFFAOYSA-N 299.370 3.412 0 50 CGAA Cn1c(Cc2cccc3ccccc23)n[nH]c1=S 6557187 ZMUBDNAIQCGGOU-UHFFFAOYSA-N 255.346 3.222 0 50 CGAA CCn1cc(CN[C@@H](c2ccccc2)c2ccco2)cn1 112095754 CCEUZCXTKMBRSI-KRWDZBQOSA-N 281.359 3.375 0 50 CGAA Cc1cc(C[C@H](C)NC(=O)c2cc3ccccc3s2)[nH]n1 67856632 OUDVPTLIUQOGRE-JTQLQIEISA-N 299.399 3.294 0 50 CGAA Fc1ccc(F)c(-c2ccc(Cn3ccnc3)cn2)c1 215412910 SVYOLZWVTZYIDP-UHFFFAOYSA-N 271.270 3.272 0 50 CGAA CN(C)c1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 137304046 PHJROYPYUHPDOE-UHFFFAOYSA-N 281.311 3.232 0 50 CGAA CNC(=O)Cc1ccc(-c2cc3ccccc3o2)cc1 67727211 RHUFUNRCVRJLOU-UHFFFAOYSA-N 265.312 3.388 0 50 CGAA Cc1cc(-n2nc(C3CC3)nc2C[C@@H]2C=CCC2)ccn1 65381734 MOIXCRLGOOJFAA-CYBMUJFWSA-N 280.375 3.357 0 50 CGAA CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 34140221 NTEPQGVLMATGGX-UHFFFAOYSA-N 265.309 3.210 0 50 CGAA Cc1nn(-c2cc(Cl)ccc2Cl)c(C)c1C(=O)O 4038288 BSCQNSUMKVRODR-UHFFFAOYSA-N 285.130 3.494 0 50 CGAA Fc1ccc(F)c(-c2nnc3sc(C4CCC4)nn23)c1 36360134 VHXFQIDAAYSDMV-UHFFFAOYSA-N 292.314 3.399 0 50 CGAA O=c1[nH]c(=S)[nH]c2sc3c(c12)-c1ccccc1CC3 5819284 KVOSSSQZGFFJSK-UHFFFAOYSA-N 286.381 3.413 0 50 CGAA Cc1cc(C)c2c(NC(=O)C3CCCCC3)nn(C)c2n1 6668715 FBWBMOZWZGACFA-UHFFFAOYSA-N 286.379 3.104 0 50 CGAA O=C(CCc1ccncc1)N1CC[C@@H](Cc2ccccc2)C1 128263812 ZYGIEWYSBUXBOA-SFHVURJKSA-N 294.398 3.105 0 50 CGAA C[C@@H]1CC[C@](C)(/C=C/c2nc(-c3nc[nH]n3)no2)C1(C)C 333932684 GZFJEWMRNGCEAS-QIPJSJELSA-N 287.367 3.330 0 50 CGAA Cc1ccnc(-c2noc(CN[C@@H](C)C3CCCC3)n2)c1 450728460 LNIVIADLEUWNKP-LBPRGKRZSA-N 286.379 3.108 0 50 CGAA CC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1 35670713 BLMUMULYRLAEEP-ILXRZTDVSA-N 289.375 3.145 0 50 CGAA O=C(O)CN[C@@H](c1cccc(Cl)c1)C1CCCC1 263577995 SDRXLEXRJFNXSQ-CQSZACIVSA-N 267.756 3.246 0 50 CGAA C[Si](C)(COc1ccc([N+](=O)[O-])cc1)c1ccccc1 196409317 QXVDUPCZEUFACM-UHFFFAOYSA-N 287.391 3.128 0 50 CGAA COc1cc(-c2cc(C3CC3)ncn2)cc(OC)c1OC 97729707 QYZOXOHVEXOMFL-UHFFFAOYSA-N 286.331 3.047 0 50 CGAA CC(C)[C@H](Oc1ccccc1)c1nc(-c2cccnn2)no1 91468363 WNACZKKNGPPWQY-AWEZNQCLSA-N 296.330 3.303 0 50 CGAA Oc1nc(Cl)nc2scc(-c3ccco3)c12 95073941 CBKAPQIPIMOKSO-UHFFFAOYSA-N 252.682 3.310 0 50 CGAA CSCC1CCN(CCCc2cccnc2)CC1 244873470 WQYGVSLHQRDSMW-UHFFFAOYSA-N 264.438 3.089 0 50 CGAA CCn1nccc1-c1cc(C)c2cccc(OC)c2n1 534675227 FNDNSRJBIREGOP-UHFFFAOYSA-N 267.332 3.435 0 50 CGAA C[C@H](N)c1cc(OCC(F)(F)F)ccc1Br 575436553 LDKLBAIETXFXFN-LURJTMIESA-N 298.102 3.410 0 50 CGAA COC(C)(C)CCNC(=O)[C@@]1(c2cccs2)CC1(C)C 670448428 YNIQEXPAIUIPOH-INIZCTEOSA-N 295.448 3.347 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2 1875339522 NJHYHXQHRGWKMO-UHFFFAOYSA-N 286.762 3.405 0 50 CGAA C[C@@H](CC(=O)Nc1ccc2scnc2c1)n1cccn1 952967074 ZCHPCUCJIBDNNN-JTQLQIEISA-N 286.360 3.083 0 50 CGAA COc1ccc(-c2cccnc2)cc1NC(=O)[C@H]1C[C@H]1C 1775999318 RYUHAUCQHUWDOU-RISCZKNCSA-N 282.343 3.352 0 50 CGAA O[C@@H]1CCCC[C@H]1[C@H]1CCCN1c1ccnc2ccncc12 281981980 VBNQLERRWZRELN-FDQGKXFDSA-N 297.402 3.150 0 50 CGAA COc1cc(Cl)c(Cl)cc1NCc1noc(C)n1 190449347 MGYKHJKQJBRGGR-UHFFFAOYSA-N 288.134 3.306 0 50 CGAA Cn1cc([C@@H](c2c[nH]c3ccccc23)N2CCCC2)cn1 1775970551 GCVYANULDJSKOI-KRWDZBQOSA-N 280.375 3.087 0 50 CGAA CSCC(=O)N1CCC[C@H](Nc2ccc(C)c(C)c2)C1 12304903 GAOXLJJHUBFNSL-HNNXBMFYSA-N 292.448 3.069 0 50 CGAA CCOC(=O)c1ccc2c(c1)nnn2C1CCCCC1 12411152 HVOPRTWHBSIBGI-UHFFFAOYSA-N 273.336 3.113 0 50 CGAA FC(F)(F)CCOc1cc(C(F)(F)F)ccn1 169725711 IWNXFNOLNBIRML-UHFFFAOYSA-N 259.149 3.432 0 50 CGAA CC1(C)C[C@H](O)c2c(OCc3nccs3)cccc2O1 810011103 QQVQKJLTKDTESO-JTQLQIEISA-N 291.372 3.317 0 50 CGAA CC1(C)CN(Cc2noc3c2COCC3)c2ccccc21 930029059 ORMKTCIJBJFKKL-UHFFFAOYSA-N 284.359 3.045 0 50 CGAA O=C(COc1ccc(Cl)cc1)Nc1cccc(O)c1 364246 DRFZHUDPKLMULM-UHFFFAOYSA-N 277.707 3.063 0 50 CGAA CC(C)(CCO)NCc1ccc(F)cc1C(F)(F)F 164703088 AFSSRTCQHBFMPN-UHFFFAOYSA-N 279.277 3.095 0 50 CGAA CC1=CCC[C@H](C)[C@H]1CNC[C@H]1CCc2nccn2C1 328657105 ZZSAILZUFSBFFY-XHSDSOJGSA-N 273.424 3.028 0 50 CGAA C[C@@H](c1ccc(-c2cnc3cnccn23)cc1)N(C)C 2100483447 VBNBSKFYTGVSBA-LBPRGKRZSA-N 266.348 3.019 0 50 CGAA Cc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1 69107 SUTVBHQYFYVSNZ-UHFFFAOYSA-N 285.328 3.359 0 50 CGAA O=c1c2c(-c3ccccc3)csc2nc2n1CCC2 126488 RWGVSPYCNFLJRK-UHFFFAOYSA-N 268.341 3.071 0 50 CGAA CSc1nc2ccccc2c(=O)n1C1CCCC1 292420 GQEJMGNUAXOFQR-UHFFFAOYSA-N 260.362 3.234 0 50 CGAA CC(C)(C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1 363579 RQOXLTKDNBCUHK-UHFFFAOYSA-N 290.388 3.180 0 50 CGAA CC(=O)COc1ccc2c(C)c(Cl)c(=O)oc2c1C 452734 QNWSIWVJSVOQGB-UHFFFAOYSA-N 280.707 3.031 0 50 CGAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCCCC1)CC2=O 618518 AVZRANSCUHFMLL-SJORKVTESA-N 277.408 3.175 0 50 CGAA Clc1ccc(-c2noc(-c3ccncc3)n2)cc1 2432731 ILHSTJIIYVWWOL-UHFFFAOYSA-N 257.680 3.452 0 50 CGAA COc1ccc(C2(c3ccccc3)CCNCC2)cc1 2513128 ACZFLRIOOMQNMQ-UHFFFAOYSA-N 267.372 3.365 0 50 CGAA in-vitro Cc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1 2585833 MBWMIEZHOLGJBM-GFCCVEGCSA-N 279.336 3.036 0 50 CGAA COc1ncccc1-c1ocnc1Cc1ccccc1 2356156081 QJAFPQTUJXCPEG-UHFFFAOYSA-N 266.300 3.336 0 50 CGAA CC(=O)n1cc(C(=O)C(F)(F)F)c2ccccc21 2812818 QSYDYYVFVAIQIW-UHFFFAOYSA-N 255.195 3.046 0 50 CGAA Cc1ccccc1OCCOCCn1cnc2ccccc21 2868266 FGSJWKXJCXLYAS-UHFFFAOYSA-N 296.370 3.440 0 50 CGAA COc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C)cc1 3961789 BJJSFTWTEMKGGM-KLAHQYIXSA-N 273.376 3.403 0 50 CGAA CCN(C(=O)COc1ccccc1OC)c1cccc(C)c1 4810014 BLHKNTNHBLLBQB-UHFFFAOYSA-N 299.370 3.436 0 50 CGAA CCCCOc1ccccc1OCCNC[C@@H]1CCCO1 4842244 AFGGOXOPTBREJL-HNNXBMFYSA-N 293.407 3.013 0 50 CGAA Fc1ccc(-c2noc([C@@H]3CCCCO3)n2)cc1F 151659573 ROMPAGIGBWBXJT-NSHDSACASA-N 266.247 3.256 0 50 CGAA O=C(COc1cccc(Cl)c1)N[C@H]1C[C@H]2CC[C@H]1C2 106236961 HVHFVNPYMSLVLH-MJVIPROJSA-N 279.767 3.024 0 50 CGAA CC[C@H](O)Cn1ccc(-c2cccc(-c3ccncc3)c2)n1 20452914 ZHCOTOLOCLSMCF-KRWDZBQOSA-N 293.370 3.383 0 50 CGAA Fc1ccccc1Cc1nc(Cc2ccccc2)n[nH]1 65366056 XSXNLQMVRRNDKS-UHFFFAOYSA-N 267.307 3.125 0 50 CGAA Sc1nccc(-c2cccc(Br)c2)n1 66054505 ZTGRVGZIABYSCD-UHFFFAOYSA-N 267.151 3.195 0 50 CGAA Cc1ccc(Cl)c(OCCCN2CCOCC2)c1C 20653568 XOCQDDUQTUEVNX-UHFFFAOYSA-N 283.799 3.058 0 50 CGAA Cc1cnc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)cn1 33857423 MHJARIKVEMAFKO-UHFFFAOYSA-N 298.390 3.404 0 50 CGAA Clc1cnccc1N1CCC[C@@H]1c1cccnc1 334464677 BUKZSCYQDKFLIU-CYBMUJFWSA-N 259.740 3.472 0 50 CGAA Cc1cc2ncn(CC(=O)N3CCCCCC3)c2cc1C 31903302 NFTXWTULNQNEHC-UHFFFAOYSA-N 285.391 3.056 0 50 CGAA CCc1nnc(CN(CC)Cc2cccc3cc[nH]c23)o1 216141996 XONJIAWDHNZLJL-UHFFFAOYSA-N 284.363 3.135 0 50 CGAA CCOC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F 6463958 OCELIATZYRALPP-UHFFFAOYSA-N 296.248 3.339 0 50 CGAA Cc1nnc(CN2CCCc3c2cccc3C(F)(F)F)o1 335122644 REYWXOAZGFUFGC-UHFFFAOYSA-N 297.280 3.350 0 50 CGAA Fc1cc(Br)cc2sc(S)nc12 238572129 XUCKGZRNZMKIJO-UHFFFAOYSA-N 264.144 3.487 0 50 CGAA CCc1nc(C)c(C(=O)N(C)[C@H](C)c2nc(C)cs2)o1 216355262 RCAVPZTZVLIUPG-SNVBAGLBSA-N 293.392 3.144 0 50 CGAA Clc1cccc(CN2CCN3CCCC[C@H]3C2)c1 246251690 WUFVXZRPDYWJSM-HNNXBMFYSA-N 264.800 3.010 0 50 CGAA CCN(CC)C[C@@H](C)C(=O)c1cn(C)c2ccccc12 34454680 HMNRSTZBMVZIBE-CYBMUJFWSA-N 272.392 3.339 0 50 CGAA O=C(C1=Cc2ccccc2OC=C1)N1C[C@H]2CC=CC[C@H]2C1 71746104 BZZUBGKGJQJFLL-CALCHBBNSA-N 293.366 3.401 0 50 CGAA CN(C)CCCNC1(c2ccccc2)CCCCC1 71771242 ZWAQZDYKPIHAOK-UHFFFAOYSA-N 260.425 3.387 0 50 CGAA c1ccc([C@@H](CCNc2ncncn2)c2ccco2)cc1 222633971 YZBMFRVZDWZZNP-CQSZACIVSA-N 280.331 3.099 0 50 CGAA O=C(Nc1ccc(-c2ccccc2)nn1)C1(CCF)CC1 291254226 CGCAUSSGOJKFAM-UHFFFAOYSA-N 285.322 3.222 0 50 CGAA COc1ccc(O)c(-c2ccc(CSC)cn2)c1 426380339 HAXKDEYEAADGGQ-UHFFFAOYSA-N 261.346 3.326 0 50 CGAA CSc1cccc(-c2ccc3nc[nH]c(=O)c3c2)c1 96163130 XGXNYRAEQWUYTJ-UHFFFAOYSA-N 268.341 3.312 0 50 CGAA Cn1cnc2ccc(NC(=O)N3CCCCCCC3)cc21 97674032 ICORKQWDOGVKNN-UHFFFAOYSA-N 286.379 3.371 0 50 CGAA Cc1cc(C)c2ccc(-c3nc([C@@H]4CCOC4)no3)cc2n1 96151978 LHJBVPMRCKHNAY-CYBMUJFWSA-N 295.342 3.406 0 50 CGAA Nc1cc(Cl)nc2ccc(Br)cc12 95830859 BDWQNHVRFGFSJL-UHFFFAOYSA-N 257.518 3.233 0 50 CGAA N#Cc1ccnc(N[C@H]2CC[C@@H](c3cccc(F)c3)C2)n1 296792303 OIDWQZHXTKDBRQ-OCCSQVGLSA-N 282.322 3.236 0 50 CGAA C[C@@H]1C[C@@H](OC[C@@H](O)CN2CCC[C@@H](C)C2)CC(C)(C)C1 245253808 GDTCYKNWOQXPNI-WCXIOVBPSA-N 297.483 3.311 0 50 CGAA CCn1ncc(C)c1NC(=O)c1ccccc1C(F)(F)F 622940762 KRFXLFJEBUVFQU-UHFFFAOYSA-N 297.280 3.483 0 50 CGAA C[C@H](c1nc(-c2ccco2)n[nH]1)N1CCCCCC1 822182693 FNILUNNOCAVIIS-LLVKDONJSA-N 260.341 3.002 0 50 CGAA Cc1ncn(C)c1C(=O)N(C)Cc1cc2ccccc2s1 584884224 RCAWMUHNYLXCKT-UHFFFAOYSA-N 299.399 3.215 0 50 CGAA O=C1N[C@H]2CCC[C@H]2C1(c1ccccc1)c1ccccc1 1875321188 XNJQEWOCUDDVCL-SJORKVTESA-N 277.367 3.271 0 50 CGAA O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12 1875335430 ITQMQTJYJVFFAW-UHFFFAOYSA-N 297.745 3.464 0 50 CGAA CC[C@H](N[C@@H]1Cc2ccccc2[C@H]1N)c1ncccc1C 1775962882 RXRXELMCRJQXJH-GVDBMIGSSA-N 281.403 3.055 0 50 CGAA C[C@H](CC(=O)N1CCC[C@H]2C[C@@H]21)Cc1cccc(F)c1 585082269 UYRDATBQDNWHDS-NOLJZWGESA-N 275.367 3.405 0 50 CGAA CC[C@@H](C(=O)O)N(C(=O)Nc1ccccc1Cl)C1CC1 170091721 FXSJUPVBOUDDJO-LBPRGKRZSA-N 296.754 3.200 0 50 CGAA O=C(CN1CCC[C@@H]1C1CCCC1)NCC1CCCCC1 170643500 PBHJNVJSCQHIMB-QGZVFWFLSA-N 292.467 3.338 0 50 CGAA Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2c2ccccc2)nn1 582891806 WEEVVLAOPANPNJ-JKSUJKDBSA-N 295.386 3.099 0 50 CGAA CN(C(=O)COC1(C)CCC1)[C@@H]1CCCc2ccccc21 772970703 GVSINPIBRXQOCY-MRXNPFEDSA-N 287.403 3.482 0 50 CGAA COc1ccc2nc(COc3ccccc3C)[nH]c2c1 16903862 GKHQQHNXMWOIAW-UHFFFAOYSA-N 268.316 3.459 0 50 CGAA CCCn1nc(C)c(CNC[C@H]2CCO[C@@H]2C(C)C)c1C 151082073 ZYVMRNOLACLNLV-NVXWUHKLSA-N 293.455 3.061 0 50 CGAA c1cn(-c2ccc(-c3nccn3C3CCOCC3)cc2)cn1 1857712408 YIXZVXXLLQHVBV-UHFFFAOYSA-N 294.358 3.087 0 50 CGAA COCCNC(=O)NC12CC3(C)CC(C)(CC(C)(C3)C1)C2 4873249 WEALWSLJCWPCCH-UHFFFAOYSA-N 294.439 3.071 0 50 CGAA O=C(O)c1cc(N2CCCCCC2)nc2ccccc12 4486569 AVHWVGIGMWVLIX-UHFFFAOYSA-N 270.332 3.313 0 50 CGAA C=CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)sc21 820437443 JFDQSVFIPPLUGR-LBPRGKRZSA-N 284.384 3.490 0 50 CGAA Cc1nnc(S)n1-c1cccc(Cl)c1Cl 6402055 IVRLBTVJCGEYBN-UHFFFAOYSA-N 260.149 3.171 0 50 CGAA O=C(NCCc1ccccc1)c1cc2ccccc2o1 133082 JNGRUCSNDOEDDY-UHFFFAOYSA-N 265.312 3.405 0 50 CGAA C[C@H]1CN(C(=O)c2c(Cl)cccc2Cl)C[C@H](C)O1 30130 WHOHJKJPXNFEPL-IUCAKERBSA-N 288.174 3.243 0 50 CGAA O=C(Nc1ccc(Br)cc1)N1CCCCC1 67745 LNBWMZSSEJQSNM-UHFFFAOYSA-N 283.169 3.467 0 50 CGAA CCC[C@H](C)C(=O)Nc1nnc(CC(C)C)s1 250123 UMGROYQJHTVJST-VIFPVBQESA-N 255.387 3.111 0 50 CGAA CCc1c([C@@H](C)O)oc2ccc3c(C)cc(=O)oc3c12 303880 DOWHMLVFWNWAJJ-SECBINFHSA-N 272.300 3.463 0 50 CGAA biogenic COc1ccccc1CNc1ccc(C(=O)O)cc1 359866 FBEXNBDUERYLOP-UHFFFAOYSA-N 257.289 3.006 0 50 CGAA CCC(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 400480 YEBRUEQPDWCDQV-UHFFFAOYSA-N 261.108 3.052 0 50 CGAA CCOC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 438765 SSWYUNOARIFIBC-UHFFFAOYSA-N 297.354 3.435 0 50 CGAA C[C@@H](SCc1ccccc1)C(=O)NC1CCCC1 443706 MBRLDVDDXXBPNV-GFCCVEGCSA-N 263.406 3.367 0 50 CGAA Cc1ccc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cc1 892554 NHTBNCSLPSFDFZ-MLGOLLRUSA-N 283.327 3.162 0 50 CGAA O=C(NCc1ccco1)Nc1ccccc1Cl 2550496 UFCDNJNUFSDLNA-UHFFFAOYSA-N 250.685 3.255 0 50 CGAA COc1ccc(NC(=O)Cc2ccccc2F)cc1OC 3565565 ZSSPKELUCYFQAS-UHFFFAOYSA-N 289.306 3.024 0 50 CGAA CC(C)CN1CCC(C(=O)NC2CCCCCC2)CC1 4550810 XCMADILOXAPSGO-UHFFFAOYSA-N 280.456 3.193 0 50 CGAA Cc1cc(NC(=O)c2ccccc2)nn1Cc1ccccc1 4858364 ARFVBBAEKKTEAT-UHFFFAOYSA-N 291.354 3.492 0 50 CGAA Cc1ccccc1CC(=O)NCCc1ccc(F)cc1 6742363 IOPDVAOYPOPYHC-UHFFFAOYSA-N 271.335 3.036 0 50 CGAA CCOc1ccccc1C(=O)Nc1cccc(C)n1 8325578 MGUCHPZCRRXJBM-UHFFFAOYSA-N 256.305 3.041 0 50 CGAA Clc1ccc(Cc2nc([C@@H]3CCOC3)no2)c(Cl)c1 328595832 GCCAQJUGRRMEQP-SECBINFHSA-N 299.157 3.471 0 50 CGAA CCc1noc(Cn2c(C(C)C)nc3ccccc32)n1 20914213 SQLUINCUPYIWIW-UHFFFAOYSA-N 270.336 3.153 0 50 CGAA CC(C)[C@H]1OCC[C@@H]1CNCc1cncc2ccccc12 328626560 LVWTVFMQDJVHEB-CRAIPNDOSA-N 284.403 3.386 0 50 CGAA C[C@@H]1[C@H]2CCCN2CCN1Cc1ccccc1Cl 22078167 IZHZCEUUWHTUJU-IUODEOHRSA-N 264.800 3.009 0 50 CGAA CCCc1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1 77516739 FNENXGBYZLBWOO-SRVKXCTJSA-N 278.421 3.404 0 50 CGAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C/C=C/c1ccccc1 252520221 IWVYMKWZHCOCEU-QJIKGTSMSA-N 285.387 3.418 0 50 CGAA COC[C@@H](NCc1oc2ccc(F)cc2c1C)C1CC1 154316057 DHIOGDDKHGAYIY-CQSZACIVSA-N 277.339 3.395 0 50 CGAA CSc1n[nH]c(-c2cccc([C@@H](C)N3CCCC3)c2)n1 426403861 YDASSKAJAVQGIB-LLVKDONJSA-N 288.420 3.350 0 50 CGAA O=C(NCC1CCCCC1)c1ccc(Cn2ccnc2)cc1 44442535 IFIQAMYYRUVPMR-UHFFFAOYSA-N 297.402 3.242 0 50 CGAA O=C(NCc1ccco1)N1CCCC[C@H]1c1ccccn1 426373569 DRHIDNNDCHHAGA-HNNXBMFYSA-N 285.347 3.111 0 50 CGAA CSCCCC(=O)Nc1cc(C(F)(F)F)ccn1 180615664 OVRVFSHEUKBLPL-UHFFFAOYSA-N 278.299 3.182 0 50 CGAA O=C(O)[C@]1(CC2CC2)CCCN(Cc2cccs2)C1 91997125 RPIXXEPALPEJRD-HNNXBMFYSA-N 279.405 3.215 0 50 CGAA Cc1nnc(-c2cccc(C[C@H]3CCCO3)c2)s1 91391391 OMAQGNJJLZAHHT-CYBMUJFWSA-N 260.362 3.235 0 50 CGAA Cc1noc(C)c1CN1C[C@](C)(c2ccccc2)CCC1=O 91656325 DZQPPROFNXSDPQ-GOSISDBHSA-N 298.386 3.372 0 50 CGAA CC1(C)CN(Cc2ccccc2OC(F)F)CC[C@]1(C)O 92096775 GXJJKNBRBOIEBD-INIZCTEOSA-N 299.361 3.271 0 50 CGAA C[C@@H]1[C@@H](n2ccc3c(cnc4ccnn43)c2=O)CCC[C@H]1C 248134012 BZECQCGKAXSUGT-DYEKYZERSA-N 296.374 3.041 0 50 CGAA Cc1ccc2c(CCNC(=O)c3c(C)noc3C)c[nH]c2c1 299723903 YQJNMHVGORALRB-UHFFFAOYSA-N 297.358 3.054 0 50 CGAA COc1ccc(-c2ccc(-n3cccn3)cc2)c(C(=O)O)c1 534593058 ACSILVJMPFTHIQ-UHFFFAOYSA-N 294.310 3.246 0 50 CGAA CCc1nsc(N2C[C@H](c3ccccc3)OC[C@@H]2C)n1 271316153 JQHYTOXRGWBRCY-WCQYABFASA-N 289.404 3.067 0 50 CGAA C[C@H](CO)n1cnc(-c2ccccc2)c1[C@@H]1CC12CC2 1875269321 WPNLNZKMPVMUSI-OCCSQVGLSA-N 268.360 3.371 0 50 CGAA CCc1nccn1CCCNCC1=CC[C@H]2C[C@@H]1C2(C)C 952861004 WHINLCXHCDJPHM-HOTGVXAUSA-N 287.451 3.418 0 50 CGAA C[C@@H](Nc1cc(C(F)F)ncn1)c1ncccc1F 894152877 OWTLZDUYNKLSPB-SSDOTTSWSA-N 268.242 3.121 0 50 CGAA Cc1ccc(N2CCC(N[C@@H](C)C3CCC3)CC2)nc1 170042364 HTTRESRPPSGPLG-AWEZNQCLSA-N 273.424 3.137 0 50 CGAA O=C(CC1(O)CCCCC1)Nc1ccc2sncc2c1 186860635 ODLQTNGVJRMUHA-UHFFFAOYSA-N 290.388 3.320 0 50 CGAA C[C@@H](C(=O)OC(C)(C)C)c1nc(-c2cccs2)no1 585120586 XBFHWMDAELCSNF-MRVPVSSYSA-N 280.349 3.243 0 50 CGAA CNc1cccc(C(=O)N2CC[C@H](c3ccccc3)C2)c1 637923669 AIRNXIUDKADJHO-INIZCTEOSA-N 280.371 3.358 0 50 CGAA Clc1ccc(NC2CCN(c3nccs3)CC2)nc1 225601224 VIOVKJTUCXBYPS-UHFFFAOYSA-N 294.811 3.272 0 50 CGAA CN(c1nnc(-c2ccccc2)n1C)C1CCCCC1 225688014 BMXSRUMOZVFLTL-UHFFFAOYSA-N 270.380 3.251 0 50 CGAA Cc1nn(C)c(C)c1/C=C1/C(=O)Nc2ccc(Cl)cc21 198416794 UFEVMPIABANOIA-NTUHNPAUSA-N 287.750 3.183 0 50 CGAA O=C(O)CN(CC[C@H]1CCc2ccccc21)C1CCC1 659792923 HVTPMXZKFRSPBK-CQSZACIVSA-N 273.376 3.046 0 50 CGAA CCCc1cnc(NCc2csc(C)n2)s1 134994668 ASZPFQYUSDMGSN-UHFFFAOYSA-N 253.396 3.473 0 50 CGAA Cc1ccc(C)c(OC[C@H](O)CN2C[C@H](C)C[C@@H](C)C2)c1 12169934 HVITVSLACDLDPT-BFYDXBDKSA-N 291.435 3.021 0 50 CGAA C1CCCCCC(NCCN2CCNCC2)CCCCC1 19950310 LWBFQYZDAHHQOY-UHFFFAOYSA-N 295.515 3.155 0 50 CGAA COc1cc(OC)cc(C(=O)Nc2ccc(F)c(F)c2)c1 29933 QRYLWCHMYUOWLP-UHFFFAOYSA-N 293.269 3.234 0 50 CGAA CCc1cc2c(NCc3ccco3)ncnc2s1 187678 OYNSHJODCUXKKG-UHFFFAOYSA-N 259.334 3.459 0 50 CGAA Cc1ccc(C)c(NC(=O)CCN2CCC(C)CC2)c1 255187 REGDNQJSRFAGRJ-UHFFFAOYSA-N 274.408 3.364 0 50 CGAA Cn1cnc2cc(NCc3nc4ccccc4n3C)ccc21 519867 GJBHDXUZOZMSPF-UHFFFAOYSA-N 291.358 3.072 0 50 CGAA COC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 2610373 MLFRVDZRZRZRCY-UHFFFAOYSA-N 283.327 3.045 0 50 CGAA FC(F)(F)OC1CCN(Cc2c[nH]c3ncccc23)CC1 2356155159 ZPFXSDSEUIYDSG-UHFFFAOYSA-N 299.296 3.064 0 50 CGAA CCN(CC)CC(=O)Nc1c2c(nc3ccccc13)CCC2 3662485 WLSUNCYDXDVBSK-UHFFFAOYSA-N 297.402 3.004 0 50 CGAA C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)C(=O)CC[C@H]12 4533967 RZACPWSZIQKVDY-GFPCFBFFSA-N 298.382 3.042 0 50 CGAA Cc1nnc2sc(-c3ccc(C(C)(C)C)cc3)nn12 4852542 FKGAOKDZJHBBMM-UHFFFAOYSA-N 272.377 3.459 0 50 CGAA CCc1ccc(O[C@H](C)C(=O)Nc2nccs2)cc1 6747118 RWXWKJUFFYWILF-SNVBAGLBSA-N 276.361 3.112 0 50 CGAA Cc1ccc(O[C@H](C)C(=O)Nc2ncc(C)s2)cc1 10556075 ODLGOBSUFFDQMS-LLVKDONJSA-N 276.361 3.166 0 50 CGAA CCN1CCC(NCc2ccccc2Br)CC1 55142231 GRVYLINNTSVWJW-UHFFFAOYSA-N 297.240 3.023 0 50 CGAA Cc1ccc(NC(=O)c2ccc(-n3nncc3C)cc2)cc1 9763993 NSOSMRUDSNHCTD-UHFFFAOYSA-N 292.342 3.136 0 50 CGAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)COc1ccccc1)C2 100871919 QZIPANQUYFTREM-JOQOYGCGSA-N 287.403 3.396 0 50 CGAA O=C(C[C@@H]1NN=C(c2ccccc2)S1)c1ccccc1 22033980 ZXBXQXIFPAOZTC-OAHLLOKOSA-N 282.368 3.284 0 50 CGAA CCC[C@H](C(=O)Nc1cnc2n1CCCC2)n1cccc1 67868496 IMGDSTUHKCUZES-CYBMUJFWSA-N 286.379 3.001 0 50 CGAA CCOc1ccc(-c2nccn2CC2CCOCC2)cc1 67816937 ACBUEADENBKGEM-UHFFFAOYSA-N 286.375 3.375 0 50 CGAA Cc1cc(O)nc2cc(NC(=O)[C@H](C)n3cccc3)ccc12 409413993 MJSWLXFTAPGGFH-LBPRGKRZSA-N 295.342 3.250 0 50 CGAA O=C(O)c1csc(Cc2ccccc2Br)n1 20357786 BRVJCKIEHLUATA-UHFFFAOYSA-N 298.161 3.195 0 50 CGAA Cc1ccc([C@H]2CCCN2CCCC(=O)O)cc1C 116371707 FLDGHTJFUBYIGS-OAHLLOKOSA-N 261.365 3.305 0 50 CGAA Cc1ccc(C(=O)N[C@@H](C)c2ccc(O)cc2)cc1 1423398 BRHQELYVDNRHHY-LBPRGKRZSA-N 255.317 3.192 0 50 CGAA Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl 2536955 WZCQIGJJWMCICA-UHFFFAOYSA-N 276.554 3.474 0 50 CGAA Oc1cccc2c1C1(CC2)CCc2cccc(O)c21 34520023 YBRDFCQKQVTQKX-UHFFFAOYSA-N 252.313 3.276 0 50 CGAA COc1ccc2c(c1)OCC[C@H]2N[C@H]1C[C@H](C)O[C@H](C)C1 242191331 XERNCVDIKZLSCU-OQMKEHIESA-N 291.391 3.064 0 50 CGAA FC(F)Oc1ccccc1CN1CCO[C@@H]2CCCC[C@H]21 216435183 MEZBYRIGBZYSRO-UKRRQHHQSA-N 297.345 3.431 0 50 CGAA C[C@@H](CCc1ccco1)n1cc(-c2nccs2)nn1 95379493 PWBUFPHQGLDIHE-JTQLQIEISA-N 274.349 3.188 0 50 CGAA CC(C)n1cnnc1CN1C(=O)c2cccc3cccc1c23 95365984 ASDPCYNYLCGNTE-UHFFFAOYSA-N 292.342 3.173 0 50 CGAA C[C@@]12C[C@H]3C[C@@](F)(C1)C[C@@](C(=O)Nc1cnoc1)(C3)C2 1875318049 BNANNKNRALKTER-AQNFWKISSA-N 278.327 3.312 0 50 CGAA Cc1ccc(-c2ccc(CN[C@@H](C)c3nncn3C)cc2)o1 952873488 XQWMGKYLVAVDER-ZDUSSCGKSA-N 296.374 3.234 0 50 CGAA Cc1ccsc1CN(C)CCC1CCN(C)CC1 19147790 MRHNYLYSIAUHIG-UHFFFAOYSA-N 266.454 3.220 0 50 CGAA CCOc1ccccc1C[C@H]1C(=O)Nc2ccccc21 96822479 VYKBHNMMIRXBCC-CQSZACIVSA-N 267.328 3.364 0 50 CGAA C[C@@H](Nc1ccccc1N1CCC(CO)CC1)C1CCC1 192694439 ODIZYRYIVKHTIR-CQSZACIVSA-N 288.435 3.496 0 50 CGAA Cc1cccc2c(N3CCO[C@@H](C(F)F)C3)ccnc12 193586502 MDECQLCQPIAGRG-CYBMUJFWSA-N 278.302 3.014 0 50 CGAA CN(CCC(=O)N1CCC[C@H](C2CC2)C1)c1ccccc1 585085154 NHDZIFGLVLQLLK-INIZCTEOSA-N 286.419 3.162 0 50 CGAA C[C@H]1c2ccc(F)cc2CCN1C(=O)c1cccc(O)c1 679635168 FOHCTMDHPUTXBD-NSHDSACASA-N 285.318 3.291 0 50 CGAA CC[C@@H](C)n1nc(C)cc1NC(=O)c1ccsc1 1529113823 JUXJPRPLTLTXSE-SNVBAGLBSA-N 263.366 3.476 0 50 CGAA CC(C)(C)C[C@@H](Nc1cnccn1)c1cccnc1 1529158409 CBYFHGOLOXOJEM-CYBMUJFWSA-N 256.353 3.461 0 50 CGAA CCCN1CCC[C@@H](n2ccnc2-c2cnsc2)C1 1857674006 WXXFPAWWIHETQO-CYBMUJFWSA-N 276.409 3.054 0 50 CGAA Cc1nc(-c2nnc3n2CC2(CCCCCC2)C3)co1 1857686834 DWNFGPLUPVQSFS-UHFFFAOYSA-N 272.352 3.138 0 50 CGAA CCCc1nc(CNc2nc(C)ncc2Cl)cs1 1704337192 OQAYMVANPOMRDD-UHFFFAOYSA-N 282.800 3.460 0 50 CGAA C[C@H]1CN(Cc2ccc(Cl)c(F)c2)CC[C@]1(O)C1CC1 212053850 ZJLBETKCSFBMRK-MEDUHNTESA-N 297.801 3.462 0 50 CGAA CCOc1cc(C)c(S(=O)(=O)NC(C)C)cc1C(C)C 7616247 UAOKFOVHTSVHRQ-UHFFFAOYSA-N 299.436 3.204 0 50 CGAA Cc1nc(C)c(C(=O)N[C@H](C)c2ccccc2)s1 5183472 HGAQNEBGPVAMRQ-SECBINFHSA-N 260.362 3.251 0 50 CGAA COCC[C@@H]1CCCCN1Cc1nc(CCC(C)C)no1 12705268 IKUNDSOSINSDAM-AWEZNQCLSA-N 295.427 3.049 0 50 CGAA COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1C 13945979 PAVKSQNCKPHACC-UHFFFAOYSA-N 298.342 3.214 0 50 CGAA CCc1cc(C(=O)Nc2nc(C)cs2)cs1 16605749 RNLWFBYHNWVVJG-UHFFFAOYSA-N 252.364 3.328 0 50 CGAA Cc1ccccc1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 16606991 IUACNSRJLHNTQM-DLBZAZTESA-N 288.343 3.022 0 50 CGAA CCN(CC)CC(=O)OC[C@H]1[C@@H](C)CC(C)=C[C@H]1C 169703124 VPZWLSLNRAQCSM-QLFBSQMISA-N 267.413 3.110 0 50 CGAA FC(F)(F)CCOc1ccnc(Br)c1 169725570 OWLAHPBXOVUQBY-UHFFFAOYSA-N 270.048 3.175 0 50 CGAA CN(Cc1n[nH]c2c1CCCC2)[C@H]1CCC(C)(C)C1 1857678409 XQXRACXFCXICQC-LBPRGKRZSA-N 261.413 3.299 0 50 CGAA CC(C)(C)c1ccc2oc(N3CCC[C@H](N)C3)nc2c1 1857679553 MNHGLKCSVNOCGO-LBPRGKRZSA-N 273.380 3.053 0 50 CGAA COc1cc(C=O)ccc1OCc1ccccc1C 2597500 ZDYAPCPFYMPBOR-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA in-vitro CCOP(=O)(Cc1ccc(OC)cc1)OCC 2560647 NKARVHNAACNYGE-UHFFFAOYSA-N 258.254 3.461 0 50 CGAA in-vitro O=C(Nc1cnn(C(F)F)c1)N1CCC2(CCCC2)CC1 336032585 ZHZSJMWDEZPZNZ-UHFFFAOYSA-N 298.337 3.466 0 50 CGAA C[C@H](NCc1ccccc1)c1cc(C(F)(F)F)n[nH]1 1775992624 URMUFTFKIQFDRU-VIFPVBQESA-N 269.270 3.279 0 50 CGAA CN1CCC(N(C)Cc2cccc(C(F)(F)F)c2)CC1 199236 LPHHNLIHWVXNBH-UHFFFAOYSA-N 286.341 3.231 0 50 CGAA Nc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 3878190 BGJQOWOZNBSXTO-UHFFFAOYSA-N 270.376 3.424 0 50 CGAA c1cnc2ccc(Cn3cnc4c3CCCC4)cc2c1 130478381 LAZJDJMAICTDGF-UHFFFAOYSA-N 263.344 3.358 0 50 CGAA Cc1ccccc1[C@H](CC(C)C)NC[C@@H](O)C1CC1 838912500 GYVBYPARRYUYGL-DLBZAZTESA-N 261.409 3.443 0 50 CGAA C[C@H](Oc1ccccc1)C(=O)N1CCCc2ccccc21 30919 VDZNBXVFKVZWDQ-AWEZNQCLSA-N 281.355 3.433 0 50 CGAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(F)cc1F 174882 RZGRGYLCLDNKOC-UWVGGRQHSA-N 253.292 3.368 0 50 CGAA O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1 409011 RQCUKDJFHIXMOA-UHFFFAOYSA-N 263.300 3.125 0 50 CGAA O=C1C[C@H](c2ccco2)Cc2nc(NC3CCCC3)ncc21 538112 XPFMAZJTRZJKFB-LLVKDONJSA-N 297.358 3.337 0 50 CGAA C[C@@H](CN1CCCCC1)OC(=O)c1ccccc1Cl 549882 GYPYGHLVRFWZAF-LBPRGKRZSA-N 281.783 3.371 0 50 CGAA O=C(N(c1ccccc1)c1ccccc1)n1cncn1 614501 FCDHRAMXMUEBCV-UHFFFAOYSA-N 264.288 3.085 0 50 CGAA CSc1nnc(COc2ccc(Cl)cc2)o1 1624254 LSCBKEVFJYSLPM-UHFFFAOYSA-N 256.714 3.024 0 50 CGAA Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)no1 2301498 PWHZBKFIDUVPIR-UHFFFAOYSA-N 290.163 3.052 0 50 CGAA Fc1ccc2nc(C3(c4ccccc4)CCNCC3)cn2c1 2356145719 SNQANLKCKJUCIT-UHFFFAOYSA-N 295.361 3.143 0 50 CGAA O=C(CCCC(=O)c1ccc(O)cc1)c1ccc(O)cc1 2571472 PCLZJNZZJDVGDM-UHFFFAOYSA-N 284.311 3.334 0 50 CGAA O=c1c(Br)coc2ccc(Cl)cc12 2576837 ZILSBPAUJJBEFF-UHFFFAOYSA-N 259.486 3.209 0 50 CGAA biogenic CN(C(=O)COc1ccccc1Cl)c1ccccc1 2824358 UOCNZUHFVQOOJF-UHFFFAOYSA-N 275.735 3.382 0 50 CGAA O=C(O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 3747769 VUPOYLHAJRUNGA-UHFFFAOYSA-N 288.174 3.290 0 50 CGAA COc1ccccc1CCNC(=O)Nc1cccc(C)c1 6698770 GPBUWHHJQVQYNC-UHFFFAOYSA-N 284.359 3.368 0 50 CGAA C[C@H](NS(=O)(=O)c1cc(F)ccc1F)c1ccccc1 6741406 QDSCQJLKIUAZTR-JTQLQIEISA-N 297.326 3.004 0 50 CGAA O=C(CN1CCCc2ccccc21)Nc1ccccc1F 7588010 QPNDZNUSUGFZJN-UHFFFAOYSA-N 284.334 3.217 0 50 CGAA CCc1noc(C)c1C(=O)Nc1ccc(C)c(F)c1 8077778 UXYXSSIUQORHBV-UHFFFAOYSA-N 262.284 3.245 0 50 CGAA CCOc1ncccc1-c1ccc2nc([C@@H](C)O)[nH]c2c1 67805501 PDNHNWWEBZXWHU-SNVBAGLBSA-N 283.331 3.077 0 50 CGAA CC(C)Cc1cc(CNc2ncnc3sccc23)on1 1506409997 CAEFUUOMENHLDE-UHFFFAOYSA-N 288.376 3.490 0 50 CGAA COC(=O)c1cc(CN[C@H]2C[C@H](c3ccccc3C)C2)c[nH]1 466402612 YOWJXLXBXHFWPH-SHTZXODSSA-N 298.386 3.146 0 50 CGAA CCn1ncc2c1NC(=O)C[C@H]2c1ccc(C)c(F)c1C 65387975 CWJQGXKXZPQMPG-LBPRGKRZSA-N 287.338 3.133 0 50 CGAA Cc1cc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)no1 252552835 VASBQQVYQMARMP-OCCSQVGLSA-N 262.353 3.168 0 50 CGAA c1sc(Cn2nnc(C3CC3)n2)nc1C1CCCCC1 333422734 ITDBQBAYSXWQLU-UHFFFAOYSA-N 289.408 3.103 0 50 CGAA COc1cccc2c(NC(=O)c3cc(C)on3)c(C)cnc12 253416443 CBJPAECKALFTPE-UHFFFAOYSA-N 297.314 3.101 0 50 CGAA C[C@@H](CNC(=O)c1csc2ccccc12)Cn1ccnc1 153386431 ZMEJAXVKRYPABY-LBPRGKRZSA-N 299.399 3.164 0 50 CGAA CC1(CC(=O)N2CCC([C@H]3CCCO3)CC2)CCCC1 377378740 GOBCPZHPOPRXCG-OAHLLOKOSA-N 279.424 3.374 0 50 CGAA CC[C@](C)(NC(=O)Cc1c(C)n[nH]c1C)c1ccccc1 225540037 QYQXYRVBDCIXNR-KRWDZBQOSA-N 285.391 3.011 0 50 CGAA Cc1nccn1CC1CCN(Cc2ccsc2)CC1 97394136 AQUXZEFOSNWOTN-UHFFFAOYSA-N 275.421 3.165 0 50 CGAA Cc1ccc([C@H](C)CCN(C)Cc2cnccn2)o1 97638056 AOWFFLHNAWRYOO-GFCCVEGCSA-N 259.353 3.004 0 50 CGAA CCCCNc1cc(OC)c(Br)cc1N 95217892 JODJHBJSHGVQSJ-UHFFFAOYSA-N 273.174 3.252 0 50 CGAA CN(C)C(=O)Cc1ccc(CCOCc2ccccc2)cc1 91846225 GRFUEULUSCDCSG-UHFFFAOYSA-N 297.398 3.077 0 50 CGAA Nc1ccc2c(c1)c(Br)nn2[C@H]1CCCCO1 252483802 FITFDPUUMBYADB-LLVKDONJSA-N 296.168 3.080 0 50 CGAA O=C(O)Cc1cc(Cl)cc(Cl)c1OC(F)F 263623800 KVMKEYXILLUWMF-UHFFFAOYSA-N 271.046 3.222 0 50 CGAA CC(C)[C@H](NC(=O)c1ccc(Cl)s1)c1nccn1C 299777383 BZZGNGYBMPLZHX-NSHDSACASA-N 297.811 3.262 0 50 CGAA C[C@@H](NC(=O)C1CC=CC1)c1cnn(-c2ccccc2F)c1 584890719 CCURKISFXXWJOJ-GFCCVEGCSA-N 299.349 3.155 0 50 CGAA CCC(CC)NC(=O)c1ccc(Br)cc1 456412 IGKZPQNLJPARDZ-UHFFFAOYSA-N 270.170 3.368 0 50 CGAA O=C(Nc1ncccc1Cl)c1ccccc1F 441529 IWKWQXPTQBBXAN-UHFFFAOYSA-N 250.660 3.126 0 50 CGAA O=C(c1ccc(O)c(F)c1)N1CC[C@@H](c2ccccc2)C1 681036934 HXXSCWKZYOXFLH-CQSZACIVSA-N 285.318 3.161 0 50 CGAA C[C@H]1CC(=O)c2c(OCCC3OCCO3)ccc(Cl)c21 170596972 AVOUMHNZLPFPJM-VIFPVBQESA-N 296.750 3.172 0 50 CGAA Cc1cc(NC(=O)Nc2ccncc2C)ccc1O 170604292 SHNNMMSSVRXSIO-UHFFFAOYSA-N 257.293 3.048 0 50 CGAA C[C@H]1CCC[C@@H](C)N1C(=O)c1csc(C2CC2)n1 171437658 IEQZGTMJNBBQEA-AOOOYVTPSA-N 264.394 3.424 0 50 CGAA CC(C)C1(CNC(=O)c2c[nH]nc2-c2ccsc2)CC1 188286979 XHSVXHNSOKOVKX-UHFFFAOYSA-N 289.404 3.304 0 50 CGAA Cc1ccccc1NC(=O)[C@@H](C)[S@](=O)c1ccoc1C 189618646 GXYBFKBMCRSQLH-ODXCJYRJSA-N 291.372 3.031 0 50 CGAA CNc1cc(C)nc(-c2cnc3ccccc3c2)n1 97742787 DJLSEIQGJNAYLY-UHFFFAOYSA-N 250.305 3.042 0 50 CGAA CCCc1cnc(C)nc1N(CC)C[C@H]1CCCCO1 1529168809 MLDOHDHIGXGUHN-OAHLLOKOSA-N 277.412 3.133 0 50 CGAA COc1c(Cl)cc(Cl)cc1/C=C1/N=C(C)OC1=O 275488 OXWGHBBIXWOXHF-ONNFQVAWSA-N 286.114 3.318 0 50 CGAA Cc1ccc2c(C)cc(N3CC[C@@H](C(=O)O)C3)nc2c1C 1704312843 COHRTHZIFDSCOF-CYBMUJFWSA-N 284.359 3.071 0 50 CGAA c1ccc2ncc(CN[C@@H]3CCC[C@@H]3n3ccnc3)cc2c1 1615572523 WZSRPMQBADKJGJ-MSOLQXFVSA-N 292.386 3.315 0 50 CGAA Cc1c2ccc(NC(=O)OC(C)(C)C)cc2nn1C 575419704 FBCIBKQTMYBCOW-UHFFFAOYSA-N 261.325 3.229 0 50 CGAA O=C(NCCOc1cccc2ccccc12)c1ccco1 5705038 IWKAPZSJALCKPO-UHFFFAOYSA-N 281.311 3.242 0 50 CGAA Sc1nnc(CCc2ccccc2)n1Cc1ccccc1 5731412 LFXOIUDSACXIBV-UHFFFAOYSA-N 295.411 3.400 0 50 CGAA O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1 11524117 SAKOVSGMQXGABX-UHFFFAOYSA-N 281.359 3.041 0 50 CGAA C[C@@H]1C(=O)[C@H](C)[C@H](c2ccco2)N[C@H]1c1ccco1 13400039 DJJVQCGLMLNPSW-RDBQEKCUSA-N 259.305 3.100 0 50 CGAA Cc1n[nH]c2c1[C@@H](c1ccccc1Cl)SCC(=O)N2 15670669 CDANIADDRCFXFS-GFCCVEGCSA-N 293.779 3.146 0 50 CGAA Cc1ccc(C(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)cc1 15671172 AMIFCJYQSNFSFX-CYBMUJFWSA-N 294.354 3.230 0 50 CGAA CC(C)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 5835733 XKEAEBOCDKOGEI-MRXNPFEDSA-N 297.354 3.193 0 50 CGAA CN(Cc1cccc(O)c1)C(=O)c1cccc2c1ccn2C 588926726 QMQIBMLXDWFRGF-UHFFFAOYSA-N 294.354 3.156 0 50 CGAA CCC(=O)c1ccc(OCCN2CCC(C)CC2)cc1 4842945 GHRKLZXKEBBDNY-UHFFFAOYSA-N 275.392 3.390 0 50 CGAA O=C(COc1ccccc1Cl)NC1CCCCC1 486854 MQAFQHHGQVGCEM-UHFFFAOYSA-N 267.756 3.168 0 50 CGAA Cc1ccc(Cl)c(OCC(=O)N2CCCCCC2)c1 2872561 NXZPJLUFSXJZDM-UHFFFAOYSA-N 281.783 3.430 0 50 CGAA Cc1ccc(CN(C)C(=O)c2c[nH]c3ccccc23)o1 35134678 HSNIKPOMPAQZOH-UHFFFAOYSA-N 268.316 3.342 0 50 CGAA Cc1nocc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1 1460530433 DQLYPWSCVMLUNA-UHFFFAOYSA-N 296.330 3.038 0 50 CGAA NCC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2 287389 VOIZDQSLTVNUIJ-HNNXBMFYSA-N 269.344 3.090 0 50 CGAA biogenic Cc1ccccc1NC(=O)[C@@H]1CC(=O)O[C@@H]1c1ccccc1 294601 WVNFLKSULHJUSV-RHSMWYFYSA-N 295.338 3.238 0 50 CGAA C[C@@H](Sc1ccccc1)C(=O)NCc1ccco1 308855 SVGSULJJMKAQAB-LLVKDONJSA-N 261.346 3.077 0 50 CGAA COc1ccc(-c2noc(Cc3cccs3)n2)cc1 311027 WVFXYWMDPKXDLG-UHFFFAOYSA-N 272.329 3.398 0 50 CGAA CC(C)COc1ccc(C(=S)N2CCCC2)cc1 356545 PRJRMAOBAUKKQO-UHFFFAOYSA-N 263.406 3.493 0 50 CGAA COC(=O)N(OC)c1ccc(Cl)c(Cl)c1 400507 ZIGZNBSECYVDPE-UHFFFAOYSA-N 250.081 3.128 0 50 CGAA Cc1cc(C)nc(NNc2ccccc2Br)n1 432267 CYKXOEZGLXESHN-UHFFFAOYSA-N 293.168 3.295 0 50 CGAA COc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1 451556 DYNGLVQFFBSENM-UHFFFAOYSA-N 268.268 3.174 0 50 CGAA biogenic O=C(O)CCCn1nc(C(F)(F)F)c2c1CCCCC2 810960 MRDPUIPVAFRUGL-UHFFFAOYSA-N 290.285 3.036 0 50 CGAA Oc1cc2c(cc1Cl)CCNC[C@H]2c1ccccc1 2516058 ZVKJSJAERRMBMR-AWEZNQCLSA-N 273.763 3.323 0 50 CGAA in-vivo Cc1ccc(-c2c(C)sc(N)c2C(N)=O)cc1C 2597430 VRTNCAXFIVFDRB-UHFFFAOYSA-N 260.362 3.021 0 50 CGAA Nc1nc2c(Br)cc(Cl)cc2s1 3676516 OTXODMAJTODLKG-UHFFFAOYSA-N 263.547 3.294 0 50 CGAA O=C(Nc1cccc(O)c1)c1cc(-c2ccc(F)cc2)on1 3907645 VJZDBPVXPODHFE-UHFFFAOYSA-N 298.273 3.439 0 50 CGAA c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12 4039176 DHJFFONHJKAJGA-UHFFFAOYSA-N 293.330 3.075 0 50 CGAA CCn1c2ccccc2c2cc(CNC[C@@H](C)O)ccc21 4942791 FPTCVGWGLCWRBK-CYBMUJFWSA-N 282.387 3.285 0 50 CGAA Cc1cc([C@H](C)NCC(C)(C)C2(O)CCOCC2)cs1 417375620 CGNYNWIYSZXNPX-ZDUSSCGKSA-N 297.464 3.275 0 50 CGAA CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccc(Cl)c1 248136960 OWAIIRRCFFIFEC-HUUCEWRRSA-N 292.810 3.039 0 50 CGAA Cc1oc(C(C)C)cc1C(=O)NCC[C@@H]1CCCN(C)C1 67974078 YJNISMJFKCUEPC-AWEZNQCLSA-N 292.423 3.173 0 50 CGAA Cc1ccc([C@H](C)NC(=O)COc2ccc(F)cc2)cc1 65361833 OBYMAIQKXCDJNJ-ZDUSSCGKSA-N 287.334 3.390 0 50 CGAA Cc1cnc(-n2cnnc2)c(/C=C/c2ccccc2)c1 67673941 ITUCGNZHAHOZLM-BQYQJAHWSA-N 262.316 3.141 0 50 CGAA Cc1cccnc1C[C@H](C)NC1CCN(CC(C)C)CC1 67713675 XYLOVXZZYDKQHQ-INIZCTEOSA-N 289.467 3.031 0 50 CGAA Nc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cn1 77299119 OAZGPASKMGADCG-HNNXBMFYSA-N 299.349 3.170 0 50 CGAA c1ccc(N[C@@H]2CCN([C@H]3C[C@H]4CC[C@H]3C4)C2)cc1 241124232 JGNYJJLJHIVNAQ-DIECFANBSA-N 256.393 3.361 0 50 CGAA CC1(C)C[C@@H]1C(=O)NC1(c2cccc(Cl)c2)CC1 125020108 JYDCUSSAGFBHDF-GFCCVEGCSA-N 263.768 3.491 0 50 CGAA CCn1cc(CC(=O)Nc2nccs2)c2ccccc21 353802487 VVUXUVRGWWPOAQ-UHFFFAOYSA-N 285.372 3.299 0 50 CGAA Cc1ccc(C(=O)N2CCC(C3CCCC3)CC2)cn1 371121050 VESLDMIXTYRNHP-UHFFFAOYSA-N 272.392 3.432 0 50 CGAA Cc1nc2cnc(Br)cc2n1C(C)C 222098221 PSXCLSJZWMAUFE-UHFFFAOYSA-N 254.131 3.083 0 50 CGAA CCn1nc(C)nc1-c1c(C)ccc2ncccc12 426393093 WVKJUIJPJZGULU-UHFFFAOYSA-N 252.321 3.130 0 50 CGAA CC(C)CCNC1CCN(Cc2ccsc2)CC1 225413799 BFTSYSXNQLBPGJ-UHFFFAOYSA-N 266.454 3.348 0 50 CGAA COc1ncnc(C)c1-c1cc(C)c(OC)c(C)c1 426465451 LWZAXSXXAUSPNZ-UHFFFAOYSA-N 258.321 3.086 0 50 CGAA CCCn1cc(C(=O)N2C[C@H](C)Oc3cc(C)ccc32)cn1 181260779 YPFCLOQGGXDUFP-ZDUSSCGKSA-N 299.374 3.029 0 50 CGAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccco2)cn1 95515126 ZWYRBKRQICOQHU-ZDUSSCGKSA-N 271.320 3.352 0 50 CGAA O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CCC(=Cc2ccccc2)CC1 245289675 DKUBDCZZDGRJEK-KZNAEPCWSA-N 297.398 3.260 0 50 CGAA c1ccc2c(c1)N[C@H]1[C@@H]3[C@@H]4CCCC[C@H]4CN3CC[C@H]21 252694493 LKHAUIVLOLWBIF-MMGJPBGESA-N 268.404 3.459 0 50 CGAA biogenic c1ccc2c(c1)N[C@@H]1[C@@H]2CCN2C[C@@H]3CCCC[C@H]3[C@H]12 252694494 LKHAUIVLOLWBIF-PWIZGLKMSA-N 268.404 3.459 0 50 CGAA biogenic O=C(Nc1cncc2ccccc12)OCC(F)(F)F 396539547 ZIIXWPPRJMECNO-UHFFFAOYSA-N 270.210 3.346 0 50 CGAA O=C(OCc1ccccc1)c1cc(Br)ccn1 390825209 VGRGCBVDPJPGLU-UHFFFAOYSA-N 292.132 3.201 0 50 CGAA C[C@H](c1ncnn1Cc1ccccc1)N1CCCCCC1 822279775 HVQPOOCPSTVINN-OAHLLOKOSA-N 284.407 3.263 0 50 CGAA CC[C@H](OC)c1n[nH]c(-c2c[nH]c3ccccc23)n1 822650327 FWSLWHUMOVJLBV-LBPRGKRZSA-N 256.309 3.051 0 50 CGAA COCC1(C(=O)N(C)Cc2ccc3ccccc3n2)CCC1 584903568 PEARXNNPPNCCLH-UHFFFAOYSA-N 298.386 3.010 0 50 CGAA COc1cncc(CNc2ccc(C)nc2C)c1C 585139105 VTOSUYGEBOXUOY-UHFFFAOYSA-N 257.337 3.023 0 50 CGAA CCN(C(=O)c1c(C)noc1C)[C@H]1CCc2ccccc21 685944916 QSFRIUUFMKOBHP-HNNXBMFYSA-N 284.359 3.441 0 50 CGAA Cc1cc(C(=O)NCC2C[C@@H]3C[C@H]3C2)nc2ccccc12 1875308202 UQXBBCJVRBEJKY-ZIAGYGMSSA-N 280.371 3.319 0 50 CGAA Cc1cnn(CCC(=O)Nc2ccc3oc(C)cc3c2)c1 952987425 NQKPCQFNRDZFMF-UHFFFAOYSA-N 283.331 3.275 0 50 CGAA COCC[C@H]1CCCN(C(=O)c2cccc(C)c2F)C1 244712747 KWHHJKXKYBWOAZ-CYBMUJFWSA-N 279.355 3.023 0 50 CGAA CC(C)COc1cccc(NC(=O)c2ccns2)c1 1337018702 MDVSINMUPLMGJI-UHFFFAOYSA-N 276.361 3.430 0 50 CGAA Cc1cc(C)c2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc2n1 1565508251 KBXOFGHBDOKMPR-XQQFMLRXSA-N 268.364 3.242 0 50 CGAA C[C@H](c1ccccn1)N1CCc2ccccc2CC1 547642899 HQPKZBLYLWHICW-CQSZACIVSA-N 252.361 3.243 0 50 CGAA C[C@@H]1SCCN(CC(=O)NC2CCCCCCC2)[C@@H]1C 170631129 ISZOAGHFSSVPEE-KGLIPLIRSA-N 298.496 3.041 0 50 CGAA CSC[C@H](C)C(=O)N(C)c1cc(C2CCCCC2)[nH]n1 584907088 IHQCHHJIPXLGBJ-NSHDSACASA-N 295.452 3.419 0 50 CGAA COc1ccc([C@@H]2C[C@@H](C)N(C(=O)N(C)C(C)C)C2)cc1 190758939 PHAMWTLHQGJNRV-UKRRQHHQSA-N 290.407 3.333 0 50 CGAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(F)c(Cl)c1 670443542 NUFPVVVGKCORJI-GDNZZTSVSA-N 297.757 3.261 0 50 CGAA O=C(O)/C=C/c1cccc(NC(=O)CCc2ccccc2)c1 350799 VIPARHHCHRDJTO-ZRDIBKRKSA-N 295.338 3.356 0 50 CGAA CN(C(=O)OC(C)(C)C)c1ncc(Br)s1 149358735 RAZVEDXVLUALRB-UHFFFAOYSA-N 293.186 3.277 0 50 CGAA COCCCNC(=O)Nc1ccc(Cl)c(Cl)c1 1917328 XMXNBQFAZASPAQ-UHFFFAOYSA-N 277.151 3.151 0 50 CGAA CCCC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 5614669 AKKOTRZNHFTPGJ-UHFFFAOYSA-N 259.227 3.170 0 50 CGAA Cc1cnc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)s1 13330273 ZBZHBJDVYAXMNS-GFCCVEGCSA-N 290.388 3.474 0 50 CGAA CNCCCOc1c(C)cc(Br)cc1C 16293854 IOPXJCHUVJINMI-UHFFFAOYSA-N 272.186 3.054 0 50 CGAA CCN(CC)CCN(C)CC[C@H](C)c1ccccc1 19634228 KFAIMIHEEPEODQ-INIZCTEOSA-N 262.441 3.454 0 50 CGAA Clc1cccc(OCCCN2CCOCC2)c1Cl 19770539 RZKRWTSNIMMYKI-UHFFFAOYSA-N 290.190 3.095 0 50 CGAA O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1O 407507 RBMBEGSUEWSEPE-UHFFFAOYSA-N 287.706 3.174 0 50 CGAA CC[C@H](C)c1ccc(OCCCNCCOC)cc1 3002012 NJCVFOIIOSPWAJ-AWEZNQCLSA-N 265.397 3.205 0 50 CGAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CC1 5471358 LBPYHSPOBBWIMB-LLVKDONJSA-N 261.365 3.030 0 50 CGAA Cc1ccc(Cl)c(O[C@@H](C)C(=O)NCc2ccco2)c1 6844597 NMBLDHBIYZAEFM-NSHDSACASA-N 293.750 3.325 0 50 CGAA C[C@]1(F)CCCN(C(=O)c2cc(Cl)ccc2F)C1 295689620 ZLBYINIDKXZYSC-ZDUSSCGKSA-N 273.710 3.443 0 50 CGAA CC(C)(C(=O)N(Cc1ccccc1)C1CC1)C(F)F 348297056 JIRFVWIFXPVAQF-UHFFFAOYSA-N 267.319 3.469 0 50 CGAA Cc1ccc([C@@]2(C)CCN(c3ccc(C(=O)O)cn3)C2)cc1 2325854503 HHMUABSARMEPSE-SFHVURJKSA-N 296.370 3.256 0 50 CGAA FC(F)c1ccc(-c2noc(-c3ccccn3)n2)cn1 2325872280 PVWHZPXCWUEBNQ-UHFFFAOYSA-N 274.230 3.131 0 50 CGAA Cc1ccc(CSc2nnc(N)s2)c(C)c1 36090 ZRMFFRHXTHQLBG-UHFFFAOYSA-N 251.380 3.029 0 50 CGAA COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 39551 RYIFDLNTADZCRH-UHFFFAOYSA-N 274.918 3.482 0 50 CGAA Cc1cccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)c1 69196 SQRHRBVKZJSCRM-UHFFFAOYSA-N 295.346 3.037 0 50 CGAA CCOc1ccccc1NC(=O)CSc1ccccn1 244497 FTBXLHNYVXEDJR-UHFFFAOYSA-N 288.372 3.211 0 50 CGAA COC(OC)(C(=O)c1ccccc1)c1ccccc1 248775 KWVGIHKZDCUPEU-UHFFFAOYSA-N 256.301 3.015 0 50 CGAA in-vivo O=C(CN1CCCCC1)Nc1cccc(C(F)(F)F)c1 289341 QEKKHIYYUZJFJU-UHFFFAOYSA-N 286.297 3.130 0 50 CGAA Cc1cccc(N2CCN(C(=O)c3ccccc3)CC2)c1C 434043 MYUZZBBRVSQVSH-UHFFFAOYSA-N 294.398 3.266 0 50 CGAA O=C(Nc1ccc(O)cc1)c1ccc(Br)o1 613736 SJQMZIYMGBGMES-UHFFFAOYSA-N 282.093 3.000 0 50 CGAA CCC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1 619772 DTTOTEGIRAZPPR-UHFFFAOYSA-N 274.364 3.098 0 50 CGAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N 3885380 JCGWTTFFRYAJHK-UHFFFAOYSA-N 296.779 3.031 0 50 CGAA COc1cc(NC(=O)Nc2ccccc2F)cc(OC)c1 6699304 YHVOLQZJKPLZHT-UHFFFAOYSA-N 290.294 3.487 0 50 CGAA Cc1cc(O[C@@H](C)C(=O)NC(C)(C)C)ccc1Cl 52410819 HHUZDERMXWLDAB-JTQLQIEISA-N 269.772 3.330 0 50 CGAA CCC(CC)n1nc(C(=O)N(C)Cc2ccoc2)cc1C 345133424 AEIKVJPOVUTQAI-UHFFFAOYSA-N 289.379 3.418 0 50 CGAA CCCCOc1cccc(NC(=O)NC[C@@H]2CCOC2)c1 54470118 QFGOSYKDJVZCAF-ZDUSSCGKSA-N 292.379 3.024 0 50 CGAA CSC(C)(C)C[C@H](C)NCC(=O)Nc1ccccc1C 67755120 WTBQCXVKFJCMAQ-ZDUSSCGKSA-N 294.464 3.443 0 50 CGAA O=C(CCC1CCOCC1)NCc1nccc2ccccc12 173266382 UATFYHKHNNWRCI-UHFFFAOYSA-N 298.386 3.058 0 50 CGAA c1ccc2sc(CCc3nc(C4CC4)n[nH]3)nc2c1 65395122 RGCOUPYPEQHGSO-UHFFFAOYSA-N 270.361 3.077 0 50 CGAA C[C@H]1CC[C@H](c2nc(CCc3ccccc3)no2)O1 129426179 VVXOMTFKKRQVSH-WCQYABFASA-N 258.321 3.095 0 50 CGAA CN(Cc1cccc(-n2cccn2)c1)Cc1ccco1 72474512 NVQQRSGQEKWYAM-UHFFFAOYSA-N 267.332 3.097 0 50 CGAA CN(C)C(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 72153541 GJVIHCUYVGOOET-GFCCVEGCSA-N 296.361 3.291 0 50 CGAA Cc1cccc(C[C@@H](C)n2cnc3cccc(C)c3c2=O)n1 32523732 FEMNCGGQQYOKRC-CQSZACIVSA-N 293.370 3.212 0 50 CGAA Cc1nn2c(NCCF)cc(-c3ccccc3)nc2c1C 72477799 IXHFQQZBWLCCBJ-UHFFFAOYSA-N 284.338 3.395 0 50 CGAA C[C@@H](CNC(=O)Nc1ccc(Cl)cc1)CN1CCCC1 47324892 DPBQJXPCYQKFTG-LBPRGKRZSA-N 295.814 3.193 0 50 CGAA CN(C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1 138250321 ZRZRLSVXDGGGHQ-QAQJPARQSA-N 299.414 3.371 0 50 CGAA Cn1cc(C(=O)N2CCCC[C@H]2CCc2ccccc2)cn1 89993877 FSGQGWBUPIUCTA-KRWDZBQOSA-N 297.402 3.048 0 50 CGAA Cc1noc(C)c1CN[C@H]1CCOc2ccc(F)cc21 178631031 OSUOKPLAFPXMPD-AWEZNQCLSA-N 276.311 3.044 0 50 CGAA CC(C)(C)C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 221035601 IITXQZRWYQUZCN-MNOVXSKESA-N 285.384 3.133 0 50 CGAA CC(C)Oc1ccc(-c2ccc(-n3ccnc3)nn2)cc1 426641591 UMCFXDHPZZSKOF-UHFFFAOYSA-N 280.331 3.117 0 50 CGAA COc1ccc(F)cc1-c1ccc(OC(C)C)nn1 426371015 MYOFURBKQLSIRL-UHFFFAOYSA-N 262.284 3.079 0 50 CGAA CCn1ccnc1CN(C)C(=O)Nc1ccccc1C1CC1 96153063 UUAJNGHRNNUPRO-UHFFFAOYSA-N 298.390 3.444 0 50 CGAA COC[C@H]1CCCCN1Cc1ccc(OC(F)F)cc1 97514277 PXOGUCSQBTZAAW-CYBMUJFWSA-N 285.334 3.289 0 50 CGAA O=C(Nc1c[nH]nc1-c1ccccc1F)c1cccc(O)c1 253392346 DWTZKPJEDGEWFD-UHFFFAOYSA-N 297.289 3.174 0 50 CGAA COC(=O)Cc1cc(Cl)cc(OC(F)F)c1Cl 263624040 MXNOVPAFSKKRJD-UHFFFAOYSA-N 285.073 3.310 0 50 CGAA c1ccc(C2(N[C@H]3CCCSC3)CCOCC2)cc1 534593136 PYTSWPLKWGZSLD-HNNXBMFYSA-N 277.433 3.178 0 50 CGAA Cc1nc(C(=O)N2CC[C@H]2c2cccs2)cs1 825317544 XRWQYCNLKTUESM-JTQLQIEISA-N 264.375 3.100 0 50 CGAA O=C(O)c1cc(F)cc(-c2ccc(C(=O)O)c(F)c2)c1 65353979 IGQUFUDCEOBZLV-UHFFFAOYSA-N 278.210 3.028 0 50 CGAA in-vitro CCCc1nnc(SCC23CCC(C)(CC2)OC3)o1 952992551 NOFQRQPMAKZLFI-UHFFFAOYSA-N 282.409 3.464 0 50 CGAA C[C@H](NC(=O)C1CCCC1)c1nc(-c2ccsc2)no1 1875305111 HHEAJNVTLPAMSC-VIFPVBQESA-N 291.376 3.166 0 50 CGAA C[C@@H]1C[C@@H](C(=O)N[C@@H]2C[C@H]2[C@H]2CCCO2)CC(C)(C)C1 888099733 OJQCWXQDDFZMRY-KJWHEZOQSA-N 279.424 3.133 0 50 CGAA CCc1ccc(CS(=O)(=O)N[C@]23CCCC[C@@H]2C3)cc1 1309761382 OEKSYKZMNLIXLA-CVEARBPZSA-N 293.432 3.001 0 50 CGAA Cc1cccc([C@@H](C)N2CC[C@H](n3cc(C4CC4)nn3)C2)c1 585133288 DQBDYWBERBUCTL-PBHICJAKSA-N 296.418 3.472 0 50 CGAA O=c1[nH]c(C=Cc2ccc(Cl)s2)nc2cnccc12 1857530862 ADNBHELOBODAHB-UHFFFAOYSA-N 289.747 3.203 0 50 CGAA COc1ccc(Cl)cc1[C@@H](C)NC[C@H]1CC(C)=NO1 1615056903 NXAORJATIAPIFW-ZYHUDNBSSA-N 282.771 3.164 0 50 CGAA C[C@@H]1CCC[C@@]1(O)CN[C@@H](c1ccccn1)C1CCC1 1616036920 BGHRDQBUXWMMQS-KBRIMQKVSA-N 274.408 3.064 0 50 CGAA O=C(c1conc1C1CC1)N1CCCC2(CCCC2)C1 335172708 HEIVKJVNBWKQCV-UHFFFAOYSA-N 274.364 3.348 0 50 CGAA Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)O 11766558 CPQWZZCKZPBHIV-UHFFFAOYSA-N 253.710 3.470 0 50 CGAA CC(C)(C)C(=O)Nc1cccc(NC(=O)C2CC2)c1 12381324 ZVTZOYXVKOKVIG-UHFFFAOYSA-N 260.337 3.020 0 50 CGAA CCCC(=O)N(C)[C@H]1CCCN(Cc2ccccc2F)C1 12473935 FKJZRVFEHKZTDW-HNNXBMFYSA-N 292.398 3.049 0 50 CGAA CN(Cc1ccc2ncccc2c1)C[C@H]1CCCOC1 119750028 NSIFUAKEPNABHF-OAHLLOKOSA-N 270.376 3.093 0 50 CGAA c1cn2c(n1)CC[C@H](CN[C@H]1CCC[C@@H](C3CC3)C1)C2 328625858 DOLYOCWWCWVMTO-BMFZPTHFSA-N 273.424 3.004 0 50 CGAA COc1ccc(C(=O)Nc2noc3ccccc23)cc1OC 6668379 GXHOCHWWAKTTSZ-UHFFFAOYSA-N 298.298 3.097 0 50 CGAA O=C(Nc1ccc2ccccc2n1)Nc1c[nH]nc1C1CC1 2325840921 XNHDFSGRCWEYJS-UHFFFAOYSA-N 293.330 3.479 0 50 CGAA CC(C)c1ccc(NC(=O)NC[C@H]2CCCO2)cc1 38339 DKFNJYHNLATGLA-CQSZACIVSA-N 262.353 3.111 0 50 CGAA OC[C@H]1CCCN1Cc1ccc2c(c1)Cc1ccccc1-2 212883 DYNMLOCMGWRQBQ-QGZVFWFLSA-N 279.383 3.215 0 50 CGAA Sc1nnc(Cc2ccccc2)n1Cc1ccccc1 288585 ZHRFGHHXGMDPGA-UHFFFAOYSA-N 281.384 3.206 0 50 CGAA NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1 312844 KNLXJOKXXMNECJ-UHFFFAOYSA-N 280.415 3.179 0 50 CGAA Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 362424 XJEXFWQYVFZWLG-ZDUSSCGKSA-N 255.317 3.401 0 50 CGAA CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21 386009 VASHQEUCSDUGFP-UHFFFAOYSA-N 283.327 3.350 0 50 CGAA Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1 454118 AWHLTHOHBAGPMY-UHFFFAOYSA-N 255.317 3.272 0 50 CGAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(Cl)c1 454499 DKKCJDQQAVBDIE-UHFFFAOYSA-N 282.192 3.024 0 50 CGAA CCOC(=O)c1c(C)n(C)c2c1cc(O)c1occ(C)c12 486129 CFXNYTWRMDGLKC-UHFFFAOYSA-N 287.315 3.424 0 50 CGAA biogenic Cc1ccc(C(=O)NCc2ccc(F)cc2)c(C)c1 514672 OTCRGOMCGIUNDA-UHFFFAOYSA-N 257.308 3.373 0 50 CGAA O=C(Nc1ccc2oc(=O)ccc2c1)c1cccs1 557367 KSIYQJDQGDVCPD-UHFFFAOYSA-N 271.297 3.107 0 50 CGAA c1ccc2c(COn3nnc4ccccc43)cccc2c1 614702 LABYLHDKTXLLHI-UHFFFAOYSA-N 275.311 3.213 0 50 CGAA C1=C(c2ccccc2)n2ncnc2N[C@@H]1c1ccccc1 758932 NTWJVFKVGOYQQG-HNNXBMFYSA-N 274.327 3.334 0 50 CGAA C[C@H](CN(C)C)N(C(=O)c1ccccc1)c1ccccc1 2021074 DIZFACPPEWMLEL-OAHLLOKOSA-N 282.387 3.284 0 50 CGAA CCCCOc1nccc(Nc2ccccc2C(=O)O)n1 2272106 YTFVMUTWNFDKIY-UHFFFAOYSA-N 287.319 3.097 0 50 CGAA in-vivo CCC(=O)c1ccc(OCCSc2ncccn2)cc1 2845346 ASKWMOILMDVAKQ-UHFFFAOYSA-N 288.372 3.240 0 50 CGAA Cc1c(Cl)ccc2c(C(N)=O)cc(-c3ccccn3)nc12 2867821 IPHDKASUFGOVBO-UHFFFAOYSA-N 297.745 3.358 0 50 CGAA COc1ccc(NC(=O)Nc2cccs2)cc1OC 4076859 DJEQSYSLLCDMBM-UHFFFAOYSA-N 278.333 3.409 0 50 CGAA Cc1ccc(OCC(=O)N2c3ccccc3C[C@H]2C)cc1 4852499 ACWWFNDNFTYDKQ-CQSZACIVSA-N 281.355 3.352 0 50 CGAA COc1ccccc1NC(=O)N[C@H]1CCCC[C@H]1C 6700135 GUCYJTFAYNKTRQ-NEPJUHHUSA-N 262.353 3.395 0 50 CGAA CC(=O)c1ccc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 104835433 BDVFGCNOKBEODR-VDZJLULYSA-N 298.430 3.200 0 50 CGAA CCOc1ccc(CNC2CC2)cc1Br 10475291 LKARQRCDXJIPCH-UHFFFAOYSA-N 270.170 3.100 0 50 CGAA c1cc(-c2ccc3c(c2)CNCC3)cc(-n2cccn2)c1 67872628 RZBCQAWOCMQSSJ-UHFFFAOYSA-N 275.355 3.185 0 50 CGAA CC(C)(C)OC(=O)c1ccc(Br)cc1O 68813492 ZYXVOGMSFFKAMS-UHFFFAOYSA-N 273.126 3.110 0 50 CGAA Cc1ccc(CC(=O)NCc2cccc(C)c2)cc1 20050392 VNIJXGZLTYBNSS-UHFFFAOYSA-N 253.345 3.162 0 50 CGAA CCC1(NC(=O)c2ocnc2C2CC2)CCCCC1 333973767 XSWGRKYBCVVDES-UHFFFAOYSA-N 262.353 3.395 0 50 CGAA Cc1ccc(C(N)=O)c(-c2ccccc2C(F)(F)F)n1 32558317 BSUIVGMMGWSXSJ-UHFFFAOYSA-N 280.249 3.175 0 50 CGAA CC1=C(CCN2CCC[C@H]2CO)C(C)(C)CCC1 216706 XLHIGVXKYDUBQV-AWEZNQCLSA-N 251.414 3.360 0 50 CGAA COc1ccc(F)cc1C(=O)N1Cc2ccccc2C[C@@H]1C 353319292 CQFSEQNKALHHCL-LBPRGKRZSA-N 299.345 3.421 0 50 CGAA COc1ccccc1CNc1cc(C(C)C)nc2ccnn12 72477307 NGCJYPZXKRAGQL-UHFFFAOYSA-N 296.374 3.473 0 50 CGAA COc1ccc2c(c1NC(=O)N(C)CC1CCC1)CCC2 252487219 HSYZPMWKXRQEHH-UHFFFAOYSA-N 288.391 3.448 0 50 CGAA CNc1nc(CN(C)[C@H](C)c2nc(C)sc2C)cs1 77286273 XASIYQKQJPKCPM-MRVPVSSYSA-N 296.465 3.451 0 50 CGAA O=C(Cc1ccc(F)cc1)N1CC[C@@H](Nc2ccccc2)C1 363196077 KPQNRGFCYBMAIY-QGZVFWFLSA-N 298.361 3.081 0 50 CGAA Cc1cnc(N2CC[C@H](n3cc4ccccc4n3)C2)s1 364967986 FICIWXLSNFBFSV-ZDUSSCGKSA-N 284.388 3.253 0 50 CGAA Cc1ccc(CN2CC[C@]3(CCCO3)CCC2=O)cc1C 71404174 FBVMADDNXJZIHQ-SFHVURJKSA-N 287.403 3.365 0 50 CGAA CCc1nc2c(N3C[C@H]4C5CCC(CC5)[C@H]4C3)ncnc2o1 72129574 NNSXDLGITQTRHK-BPNZPQAUSA-N 298.390 3.053 0 50 CGAA CC(C)c1scnc1C(=O)NCc1ccsc1 289709475 CERMPCZMFDNWFU-UHFFFAOYSA-N 266.391 3.258 0 50 CGAA CCNC(=O)c1ccc(C)c(NC(=O)[C@@H]2CC=CCC2)c1 44689087 UUIOFPLFNGOJSW-CYBMUJFWSA-N 286.375 3.040 0 50 CGAA c1coc(-c2nc3c(cnn3Cc3cccs3)[nH]2)c1 48121774 JMOWTBSQQCEMSE-UHFFFAOYSA-N 270.317 3.129 0 50 CGAA COc1cccc(OCCc2ccc(C(=O)N(C)C)cc2)c1 91707120 HEQRQAUFAPRRPL-UHFFFAOYSA-N 299.370 3.019 0 50 CGAA CC(C)c1cc(C(=O)N2CCCC[C@H]2c2cccnc2)[nH]n1 263586377 TVKQCRWMAMPPKX-INIZCTEOSA-N 298.390 3.296 0 50 CGAA biogenic Cc1cccc(Cl)c1CN1CCO[C@@H](C2CC2)C1 450760134 LFPWPPHQNVGYHY-OAHLLOKOSA-N 265.784 3.259 0 50 CGAA Cc1cc2occ(C(=O)NCC3CCOCC3)c2cc1C 185497388 FPOUJQDDTMCRDH-UHFFFAOYSA-N 287.359 3.206 0 50 CGAA COC(C)(C)C[C@@H](C)NCc1ccc2c(c1)nc(C)n2C 824250100 UHMHGJPCQNDNJW-GFCCVEGCSA-N 289.423 3.175 0 50 CGAA Cc1nccn1C[C@@H]1CCCN(Cc2ccsc2)C1 670438876 OFJWARLVLLJWTM-CQSZACIVSA-N 275.421 3.165 0 50 CGAA CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)NC1CCCCC1 170631320 PRQXKBIOKODOBV-DZGCQCFKSA-N 296.455 3.460 0 50 CGAA CC(C)(C(=O)N1CCC[C@@H](Nc2ccccc2)C1)C(F)F 408515299 NSAQVPGPWAUOIQ-CYBMUJFWSA-N 296.361 3.381 0 50 CGAA O=C(C[C@@H]1CCCOC1)N1CC=C(c2cccs2)CC1 193296172 UDKQSTNCNREGDF-ZDUSSCGKSA-N 291.416 3.181 0 50 CGAA N[C@H]1CCCCC[C@H]1Nc1cnn(-c2ccccc2F)c1 574748919 TXWYCFDPMUCXJP-LSDHHAIUSA-N 288.370 3.083 0 50 CGAA Cc1nc2ccc(C(=O)N(C)[C@@H](C)c3ccncc3)cc2[nH]1 1506413628 JWLAMDFPJRBJRQ-NSHDSACASA-N 294.358 3.100 0 50 CGAA Cc1ccc(C(=O)N2CCC[C@]3(CCC[C@H]3O)C2)cc1C 1704299622 OURHPTZNHQMMRW-SJLPKXTDSA-N 287.403 3.071 0 50 CGAA CSC[C@H](C)NC(=O)NC1(c2ccccc2Cl)CC1 591966328 XGRCNSGJKZUDGE-JTQLQIEISA-N 298.839 3.380 0 50 CGAA Cc1cc(C)c(OC/C=C/Cn2ccnc2)c(C)c1 16624113 CABCKAQDJAGTNI-SNAWJCMRSA-N 256.349 3.444 0 50 CGAA c1ccc(CSc2nc(-c3ccncc3)n[nH]2)cc1 18107702 JTTNDRXETJGQKP-UHFFFAOYSA-N 268.345 3.159 0 50 CGAA FC1(F)CCN(c2ncccc2Br)CC1 169725464 OHBJCBRMZNMBKV-UHFFFAOYSA-N 277.112 3.080 0 50 CGAA CN1Cc2ccccc2C[C@@H]1Cn1ccnc1-c1ccco1 1875243539 LGKPNAXBYVPKJI-MRXNPFEDSA-N 293.370 3.200 0 50 CGAA Clc1cccc(-c2cncc(-c3nn[nH]n3)c2)c1Cl 1245099271 UIDLPOUCWBKWOK-UHFFFAOYSA-N 292.129 3.236 0 50 CGAA CCc1ncc(CN[C@H]2CCCc3ccccc32)o1 453391335 YRUJLPRFMZELHY-HNNXBMFYSA-N 256.349 3.404 0 50 CGAA O=C1N[C@@H](c2ccccc2Cl)Oc2ccccc21 99242 WCWMJTIWVYWUHJ-CQSZACIVSA-N 259.692 3.161 0 50 CGAA C[C@H]1CCC[C@@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2 89611 UDTAIPLUPFVHAC-IINYFYTJSA-N 295.839 3.446 0 50 CGAA CCn1ccnc1C(O)(c1ccccc1)c1ccccc1 4494523 ZDMJDXZIQXDCFW-UHFFFAOYSA-N 278.355 3.187 0 50 CGAA CCOc1cccc(NC(=O)c2ccccc2OC)c1 471454 QIARZBPDVKROSS-UHFFFAOYSA-N 271.316 3.346 0 50 CGAA Cn1c(CNc2nc3ccccc3n2C)nc2ccccc21 111487 OKBOGHUIYYEJCS-UHFFFAOYSA-N 291.358 3.072 0 50 CGAA Nc1c(NC2CCCCC2)c2ccccc2oc1=O 271729 YFRHGJUZBYPRIZ-UHFFFAOYSA-N 258.321 3.120 0 50 CGAA O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc(F)c1 578584 XFIMQNFZYKXEFU-UHFFFAOYSA-N 283.258 3.184 0 50 CGAA CC(=O)Nc1ccc(OCc2ccc(F)cc2)cc1 621238 RQPCECYIAHGYOW-UHFFFAOYSA-N 259.280 3.363 0 50 CGAA COC(=O)c1oc2c(c1C)C1(CCC2)SCCS1 1057872 RKYQEGBHYNXNKE-UHFFFAOYSA-N 284.402 3.344 0 50 CGAA COc1ccc(OCc2ccccc2C)c(C=O)c1 1062820 IPQKKWQUCRQLGP-UHFFFAOYSA-N 256.301 3.395 0 50 CGAA CCOC(=O)C[C@@H](N)c1cccc(OCc2ccccc2)c1 2582522 TVWKLNXMDCBTOL-QGZVFWFLSA-N 299.370 3.219 0 50 CGAA Cc1nc(-c2ccc([C@@H](C)N3CCOCC3)cc2)ccc1O 2356163787 QQRZAFPZTXESGR-CQSZACIVSA-N 298.386 3.156 0 50 CGAA COc1ccccc1[C@@]1(CC(=O)O)CCO[C@H](C(C)C)C1 4043750 GONYBSKYFKDISY-RDJZCZTQSA-N 292.375 3.243 0 50 CGAA biogenic Cc1cccc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)c1 6742677 VZZYEDHBCKEPIG-CXTZMWEQSA-N 287.359 3.071 0 50 CGAA Clc1ccccc1CSc1ncnc2nc[nH]c12 6953922 ZITSATWAZDKOBF-UHFFFAOYSA-N 276.752 3.299 0 50 CGAA COc1ccc(NC(=O)Cc2c(C)noc2C)cc1Cl 9256768 OYBDYDSPMWPLKX-UHFFFAOYSA-N 294.738 3.135 0 50 CGAA CCOc1ccccc1CNC(=O)Cc1ccc(F)cc1 53165666 JLCHOZQZLALRAF-UHFFFAOYSA-N 287.334 3.083 0 50 CGAA Cc1ccc2nc(C)c(C(=O)N3CCSCC3)cc2c1 20820645 KYLOHGZKJPPHIM-UHFFFAOYSA-N 286.400 3.041 0 50 CGAA COc1cccc(CCCNC(=O)c2ccccc2)c1 10542402 LOEXXAXQXXYMCP-UHFFFAOYSA-N 269.344 3.058 0 50 CGAA CC[C@@H]1CCCCN1Cc1ccc(OC)c(OC)c1 4988346 WCAJFGFVCQLWJF-CQSZACIVSA-N 263.381 3.468 0 50 CGAA Cc1nc(N(C)CCC[C@@H]2CCCO2)c2ccsc2n1 63855980 WKVNTZZWXWGEFX-GFCCVEGCSA-N 291.420 3.395 0 50 CGAA COCCSc1ccccc1C(=O)Nc1ccncc1 38141915 APPNVXZUDMZANE-UHFFFAOYSA-N 288.372 3.072 0 50 CGAA C[C@@H]1CCO[C@@H]1c1nc(CCCc2ccccc2)no1 128742923 YTVJJXDGHOMBPO-DOMZBBRYSA-N 272.348 3.342 0 50 CGAA CC1(C)CC(C(=O)N2CCC[C@@H]2c2cccnc2)C1 334251175 KFNUIWPPBQQTFX-CQSZACIVSA-N 258.365 3.181 0 50 CGAA Cc1ccc(NC(=S)NCc2ccncc2)cc1C 5896848 LHKLBRPYTYSTGH-UHFFFAOYSA-N 271.389 3.185 0 50 CGAA CCCC1(CCC)NC(=O)[C@H](C(Cl)(Cl)Cl)O1 71771180 WKMXGKYFHPGICY-SSDOTTSWSA-N 288.602 3.168 0 50 CGAA O=C(CCn1ccnn1)N(c1ccccc1)C1CCCCC1 253392699 VNRJGCNNMCGWBL-UHFFFAOYSA-N 298.390 3.034 0 50 CGAA c1ccc(C[C@@H]2CCCN(CC3CCOCC3)C2)cc1 363964364 PLSVFEYGJQKNMD-SFHVURJKSA-N 273.420 3.368 0 50 CGAA CC(=O)c1cccc(-c2ccc(SCC(N)=O)cc2)c1 32541176 DTKDBHXBMGQZNQ-UHFFFAOYSA-N 285.368 3.134 0 50 CGAA COCCCC1CCN(C(=O)c2cncc(Cl)c2)CC1 223736160 DLOMUTIKDNRKRQ-UHFFFAOYSA-N 296.798 3.014 0 50 CGAA O=C(CCc1ccccc1O)N1CC2(CCC2)[C@@H]1C1CC1 291278881 ZZGFRDJEMOXYTF-KRWDZBQOSA-N 285.387 3.116 0 50 CGAA Cc1cncc(-c2c(C(F)(F)F)nn(C)c2C)c1 426628865 VKKPNIRTDXTAOK-UHFFFAOYSA-N 255.243 3.118 0 50 CGAA CN1CCC[C@](O)(c2ccccc2)[C@@H]1Cc1ccccc1 96027085 YQFNVAOMKYBVNT-OALUTQOASA-N 281.399 3.211 0 50 CGAA CCCCn1nc(C)cc1NC(=O)N1C[C@@H]2CCC[C@H]1C2 95510342 XUZFHAZHIWMMBB-KGLIPLIRSA-N 290.411 3.398 0 50 CGAA COC(=O)N1N=N[C@@]2(C)[C@]1(C)[C@]1(C)C(C)=C(C)[C@@]21C 254479990 POIHGQLOFITAJY-SYQHCUMBSA-N 263.341 3.329 0 50 CGAA COCC[C@@H](C)NCCCc1nc2ccc(C)c(C)c2[nH]1 534585529 LYNKHXHJIGDNPB-CYBMUJFWSA-N 289.423 3.127 0 50 CGAA CCCCOc1cccc(-c2cnn([C@@H](C)C(=O)O)c2)c1 534589971 GMILCUWHQBNAHM-LBPRGKRZSA-N 288.347 3.375 0 50 CGAA CC[C@H](NC(=O)c1cccn1C1CC1)c1ccc(C)cn1 584893425 SKZSFQRNULZOML-AWEZNQCLSA-N 283.375 3.408 0 50 CGAA Cc1cc(C)nc(CN2CC[C@H](c3ccc(F)cc3)C2)n1 670450454 YLVALMUIQNKADQ-HNNXBMFYSA-N 285.366 3.222 0 50 CGAA CCc1cc(C(=O)N2CC[C@@H](Cc3ccccc3)[C@@H]2C)on1 1875293648 XQNCYOXEYKRTLY-ZFWWWQNUSA-N 298.386 3.330 0 50 CGAA Cc1ccc(C)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1 170090696 HLFNUIPCPVKDOG-KRWDZBQOSA-N 283.371 3.089 0 50 CGAA Cn1cc(OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cn1 170685788 QQCSKRACICFFPY-QPJJXVBHSA-N 296.248 3.058 0 50 CGAA O[C@@H]1C[C@@H](c2cccc(F)c2)N(c2ccncc2Cl)C1 281836097 YCFSTFXNGUBPCY-DOMZBBRYSA-N 292.741 3.186 0 50 CGAA CN(C)Cc1ccc(-c2cc(Cl)c(O)cc2F)nc1 1245669121 LZBLGYPYDULDCY-UHFFFAOYSA-N 280.730 3.308 0 50 CGAA COc1nccnc1N[C@H](CC(C)(C)C)c1cccnc1 1529100017 MINRECVOKWLYIK-CYBMUJFWSA-N 286.379 3.470 0 50 CGAA COc1cc(Br)c(OC)cc1Br 57059 CHCLRVOURKGRSW-UHFFFAOYSA-N 295.958 3.229 0 50 CGAA in-vitro C[C@]12C[C@@]1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O 12349465 QXJKBPAVAHBARF-BETUJISGSA-N 284.142 3.283 0 50 CGAA in-vitro CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 16606437 DPRGHYFUHGJSQE-UHFFFAOYSA-N 294.826 3.078 0 50 CGAA CC(C)c1ccc(-c2nccn2[C@@H]2CCN(C)C2=O)cc1 1857667641 NIFWJXIDBRJTIB-OAHLLOKOSA-N 283.375 3.077 0 50 CGAA COc1c(Br)cccc1Br 400041 BMZVDHQOAJUZJL-UHFFFAOYSA-N 265.932 3.220 0 50 CGAA biogenic,in-vitro O=C(Cc1ccc(O)c(Cl)c1)N1C[C@H]2CCC[C@@H](C2)C1 633016527 KCUOPOIUGGVQME-STQMWFEESA-N 293.794 3.237 0 50 CGAA CCc1ccc2occ(CC(=O)Nc3cc(C)on3)c2c1 9184396 MTNMJZOFKBIACZ-UHFFFAOYSA-N 284.315 3.473 0 50 CGAA c1cnc(-c2ccnc(N[C@@H]3CC[C@H]4CCC[C@@H]4C3)n2)cn1 333516663 GEEBNTIPSARNRC-MGPQQGTHSA-N 295.390 3.314 0 50 CGAA CCc1ccc([C@H]2CCCN2C(=O)[C@H](O)c2ccccc2)o1 266892149 MOMAMRJDYUDIPJ-NVXWUHKLSA-N 299.370 3.239 0 50 CGAA CCC(CC)n1ccc(C(=O)NN2[C@@H](C)CCC[C@H]2C)n1 808008368 SGGLGAPFJLGHMM-BETUJISGSA-N 292.427 3.152 0 50 CGAA CC(C)COc1ccc(C(=O)N2CCCCC2)cc1 4841340 GJQLOJNGYCXELQ-UHFFFAOYSA-N 261.365 3.348 0 50 CGAA Cc1cc([C@H]2CCCN2Cc2snnc2C(C)C)on1 240128348 IQEUVGCMIQPNFM-LLVKDONJSA-N 292.408 3.295 0 50 CGAA O=C(Nc1cccc(-n2cccn2)c1)c1cccs1 45761203 PYNVOJNRYOQURB-UHFFFAOYSA-N 269.329 3.186 0 50 CGAA C/C(=C/c1cccn(C(C)(C)C)c1=S)C(=O)O 332205 QAHBFXZBISMFGV-HJWRWDBZSA-N 251.351 3.460 0 50 CGAA CCN1CCN=C1N[C@@H](C)c1ccc2ccccc2c1 2325771403 NMJXZMVHCBULOX-ZDUSSCGKSA-N 267.376 3.182 0 50 CGAA N=C(NC[C@H](Cc1ccccc1)c1ccccc1)NC1CC1 848991695 DVTIMCSYXVTFQR-KRWDZBQOSA-N 293.414 3.289 0 50 CGAA Cc1csc(=O)n1CCN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 246191939 PAERWKFXVQJZMC-DVOMOZLQSA-N 294.464 3.023 0 50 CGAA C[C@@H]1CCCN(C(=O)c2ccc(Br)cc2)C1 29219 MMTVHKFZDQIJGM-SNVBAGLBSA-N 282.181 3.321 0 50 CGAA C[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1 30481 ZWAMPAANRVDGID-LLVKDONJSA-N 251.757 3.141 0 50 CGAA CN(C(=S)NCc1ccccc1)C1CCCCC1 109843 BNYPPUVCZNOIEY-UHFFFAOYSA-N 262.422 3.326 0 50 CGAA NC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 116226 YOOYBCAMHOPOAE-UHFFFAOYSA-N 289.722 3.083 0 50 CGAA CCc1cc(C(=O)CCC(=O)OC)c(CC)s1 200535 MKULVFLWYHQIIB-UHFFFAOYSA-N 254.351 3.009 0 50 CGAA Fc1ccccc1N1CCN(CCc2ccccc2)CC1 218187 WPMSXEGNNPHGHE-UHFFFAOYSA-N 284.378 3.190 0 50 CGAA CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1 268648 BEBJPJSFPLFDIX-UHFFFAOYSA-N 273.710 3.490 0 50 CGAA COc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1 447204 NBWUAGOFMXBSIM-UHFFFAOYSA-N 290.363 3.321 0 50 CGAA C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1CCCO1 1054288 CSUWUMSISIOPCT-DOMZBBRYSA-N 275.392 3.281 0 50 CGAA Cc1cccc(OCC(=O)Nc2ccc(F)c(F)c2)c1 2630218 VCZXIJSJQMOHQK-UHFFFAOYSA-N 277.270 3.291 0 50 CGAA C[C@H]1CN(C(=O)c2csc3ccccc23)C[C@H](C)O1 2772636 GIYYZKCPFJACEK-QWRGUYRKSA-N 275.373 3.151 0 50 CGAA C[C@@H]1CCCC[C@@H]1N/C=C1\C(=O)Nc2ccccc21 3877165 KJZCIYSXRZCUNT-WUGNXMDDSA-N 256.349 3.148 0 50 CGAA Cc1sc2c(c1C)c(=O)nc1n2Cc2ccccc2-1 4256366 RCHXJMWTBLALEY-UHFFFAOYSA-N 268.341 3.104 0 50 CGAA CC[C@@H](C)[C@H](Nc1ncnc2c1oc1ccccc12)C(=O)O 4476212 GMILOWKSSAKXSE-SKDRFNHKSA-N 299.330 3.287 0 50 CGAA CC[C@@H](C)N1CCC(N(C)Cc2ccccc2)CC1 4745616 QZHXTSOPVCKKKL-OAHLLOKOSA-N 260.425 3.381 0 50 CGAA COc1cc2c(cc1OC)[C@H](c1ccccc1)CC(=O)N2 4911083 ABWHHPWTNUQOMH-LBPRGKRZSA-N 283.327 3.178 0 50 CGAA CC[C@H](Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1 8325806 MFZZXCBIYVFULT-HNNXBMFYSA-N 295.342 3.359 0 50 CGAA CCN(C(=O)c1ccc(OCCOC)cc1)c1ccccc1 8722958 FOLYEZSVLHMPMX-UHFFFAOYSA-N 299.370 3.379 0 50 CGAA Cc1cc(Br)cc(C(=O)O)c1Br 36476749 OHHXQXBIJHUQLZ-UHFFFAOYSA-N 293.942 3.218 0 50 CGAA c1ccc(-c2ccc(NCc3cccnc3)nn2)cc1 20720668 JZJXCTOWJDKTRP-UHFFFAOYSA-N 262.316 3.151 0 50 CGAA Cc1ccccc1-c1nc(Cn2cccn2)c(C)o1 67758479 CTBMOVBZYLGANR-UHFFFAOYSA-N 253.305 3.203 0 50 CGAA Cc1c(-c2ccccc2)ncn1Cc1ccc(CO)cc1 65383383 WLZVQLUJTUSNRA-UHFFFAOYSA-N 278.355 3.399 0 50 CGAA CC(=O)CC(=O)N(Cc1ccccc1)c1ccccc1 1695259 GCHBRJVXCCESDN-UHFFFAOYSA-N 267.328 3.199 0 50 CGAA biogenic,in-vitro COc1ccc(C=O)cc1COc1ccccc1OC 2538895 ZCFWRTDYLFIPBD-UHFFFAOYSA-N 272.300 3.095 0 50 CGAA Cc1cccc([C@H]2CCCN(C(=O)c3ccccn3)C2)c1 77287571 YVOPPJXNDSBYLP-INIZCTEOSA-N 280.371 3.410 0 50 CGAA C[C@H]1CCCN(C(=O)c2cccc(Oc3ncccn3)c2)C1 72437198 RSRQKBFRZPYWBA-ZDUSSCGKSA-N 297.358 3.141 0 50 CGAA Fc1ccc(N2CCC[C@@H](c3nccs3)C2)nc1 253415450 DIGFALBCUGNDQO-SNVBAGLBSA-N 263.341 3.061 0 50 CGAA Cc1ccccc1[C@@H]1CCCN1C(=O)CCc1ccnn1C 120284838 WDBXNFRJCOHUKJ-KRWDZBQOSA-N 297.402 3.025 0 50 CGAA CCn1cc(CN(C)Cc2cc(F)cc(Cl)c2)cn1 214999199 MKEXFRZWYBXOPG-UHFFFAOYSA-N 281.762 3.328 0 50 CGAA O=C(/C=C/c1ccsc1)Nc1ccc(Cl)nc1 491491882 JVMDLLXPMDKMAT-DAFODLJHSA-N 264.737 3.448 0 50 CGAA CC(C)(C)Sc1ccc(NC(=O)[C@H]2CSCN2)cc1 157868359 SIVCYAWESQJXFG-GFCCVEGCSA-N 296.461 3.178 0 50 CGAA CN(CCC1CCOCC1)Cc1ccc(F)c(F)c1F 216383907 HWQKKVOFIOHHBM-UHFFFAOYSA-N 287.325 3.352 0 50 CGAA CN1CCC[C@@H]1CCNC(=O)Nc1ccccc1C1CC1 95505586 IMLLOLSWSSMFGU-CQSZACIVSA-N 287.407 3.170 0 50 CGAA CCc1cc(C)c(C(=O)N2CCOc3ccc(F)cc32)o1 164979610 BFEOMISASFOLIJ-UHFFFAOYSA-N 289.306 3.329 0 50 CGAA Cc1cccnc1[C@H](C)n1cnc2cccc(C)c2c1=O 584896152 JYJCPENQUJCOBA-ZDUSSCGKSA-N 279.343 3.018 0 50 CGAA Cc1noc(C)c1-c1nc(C2(c3ccccc3)CC2)n[nH]1 825306530 JYTZSZFFONMJHW-UHFFFAOYSA-N 280.331 3.156 0 50 CGAA CCCSc1ccc(NC(=O)[C@@H]2CCN(C)C2)cc1 822995973 DRZNHAHGMYKNRE-GFCCVEGCSA-N 278.421 3.079 0 50 CGAA FC(F)(F)CCCCSCC1[C@H]2COC[C@H]12 1875322948 PMHUDVOZKCCJLM-IUCAKERBSA-N 254.317 3.345 0 50 CGAA Cc1cc(NC(=O)[C@H]2COC[C@H]2c2ccccc2)cnc1C 893810200 YLPLHRBSAXXBOQ-IRXDYDNUSA-N 296.370 3.067 0 50 CGAA C[C@H](N[C@H](C)[C@H](O)Cc1ccccc1)c1cccc(O)c1 194934739 IMYHOPSJDGRZRY-PMUMKWKESA-N 285.387 3.035 0 50 CGAA CCCC[C@@H]1C=CCN1C(=O)c1ccc(OC)c(F)c1 1506401109 HYPVRMDZGPPMNB-CYBMUJFWSA-N 277.339 3.405 0 50 CGAA COC1(OC)CC(CN[C@@H]2CCCc3ccc(C)cc32)C1 1615551766 PNUUCURDYYOOSA-QGZVFWFLSA-N 289.419 3.361 0 50 CGAA CCN(Cc1nc(C(C)(C)C)no1)[C@@H]1CCOC(C)(C)C1 351949517 QAJOULUTHCNKRO-GFCCVEGCSA-N 295.427 3.147 0 50 CGAA O[C@H](CNc1ccc2ccccc2n1)c1ccsc1 218908924 BRLHAGHJIWEXIP-CQSZACIVSA-N 270.357 3.442 0 50 CGAA CC(C)(C)OC(=O)c1c(N)sc2c1CCCC2 34459029 LBJBSHGWJTXGDG-UHFFFAOYSA-N 253.367 3.164 0 50 CGAA in-vitro C[C@H](Cc1ccc(Cl)cc1)N[C@H](CO)C(C)(C)C 20455658 XWQVCDRJCNTOBR-BXUZGUMPSA-N 269.816 3.268 0 50 CGAA COc1ccccc1CNC(=O)c1ccc(F)c(F)c1F 16647787 XNDVPFVUSUDGPM-UHFFFAOYSA-N 295.260 3.043 0 50 CGAA CC(C)=CCC/C(C)=C/CN1CCCN(C)CC1 19633611 TUUPORDGRGUJEH-CXUHLZMHSA-N 250.430 3.317 0 50 CGAA CC(C)c1ccc(OCCCCN2CCOCC2)cc1 19770631 FTWZALSOEACWQD-UHFFFAOYSA-N 277.408 3.301 0 50 CGAA CCN1CC[C@@H](n2ccnc2-c2ccc(F)c(F)c2)C1 1857726677 BZCKZNMSYMKPEK-GFCCVEGCSA-N 277.318 3.095 0 50 CGAA OCCCNc1ncnc2scc(-c3ccccc3)c12 1819941 YXUWWURCIMXVGX-UHFFFAOYSA-N 285.372 3.153 0 50 CGAA Cc1cc2oc(=O)cc(CN3CCCC[C@H]3C)c2cc1O 2123702 RQUGNXHNRZZRAX-GFCCVEGCSA-N 287.359 3.181 0 50 CGAA biogenic COc1ncccc1C(=O)N1CCC[C@@H]1c1cccc(C)c1 340380864 URAMWMMPJQMWEC-MRXNPFEDSA-N 296.370 3.376 0 50 CGAA O=C(Nc1ccn(-c2ccccc2Cl)n1)C1CCC1 158458325 CBZNWKWPMAGOEV-UHFFFAOYSA-N 275.739 3.264 0 50 CGAA C[C@H](NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1)c1cnccn1 585130235 KZRLZNZISRSLRC-AGIUHOORSA-N 275.396 3.116 0 50 CGAA C[C@H]1CC[C@@H](N2CCC(N3CCCCC3)CC2)C1 217646 ZDIFTFWJHWYIBN-GOEBONIOSA-N 250.430 3.125 0 50 CGAA Cc1ccccc1NC(=O)Nc1ccc(C(=O)O)cc1 397447 AXEHCDKWGWWKQP-UHFFFAOYSA-N 270.288 3.337 0 50 CGAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2)on1 35511323 OGFSPKBOGLMIPM-ZDUSSCGKSA-N 271.320 3.352 0 50 CGAA FC(F)(F)c1cccc(CN2CCSCC2)c1 55543224 RCCWZWJLILTAEV-UHFFFAOYSA-N 261.312 3.254 0 50 CGAA CC1(C)C(=O)O[C@@H](c2ccccc2F)C(C)(C)C1=O 88970 VFKAUEFUZSSGAA-NSHDSACASA-N 264.296 3.045 0 50 CGAA Cc1ccccc1OCc1nc(-c2ccccc2F)n[nH]1 2325749625 ZGXBNTSZGKMWCS-UHFFFAOYSA-N 283.306 3.498 0 50 CGAA CC(C)(C)C(=O)Nc1nnc(-c2ccccc2)s1 191578 YNICGMLVUMZNBY-UHFFFAOYSA-N 261.350 3.190 0 50 CGAA Cn1c(-c2cc3ccccc3cc2O)n[nH]c1=S 2491308 INDRBEGHEMXEBV-UHFFFAOYSA-N 257.318 3.003 0 50 CGAA Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)O)c1 2880768 KGJWNIZGWVSMQD-UHFFFAOYSA-N 299.326 3.019 0 50 CGAA C[C@@H]1CCC[C@@H](C)N1C[C@H](O)COc1ccc(Cl)cc1 4197763 VBRPHTQWMPRTIL-NFAWXSAZSA-N 297.826 3.343 0 50 CGAA CCC(=O)Oc1ccc(C(=O)N2CCc3ccccc32)cc1 4868815 HOERHTWNPCAENH-UHFFFAOYSA-N 295.338 3.205 0 50 CGAA C[C@H]1C[C@H](C)CN(C(=O)CSCc2ccccc2)C1 6472450 MQWWOSKEKXNKJG-KBPBESRZSA-N 277.433 3.424 0 50 CGAA COc1ccc(CCC(=O)Nc2ccc3[nH]ncc3c2)cc1 6700508 XBADZDJNZZTBFR-UHFFFAOYSA-N 295.342 3.143 0 50 CGAA Cc1cc(C)n(-c2ccc(OC[C@H]3CCCO3)cc2)n1 419120347 QEVMDIDAHRAMHM-MRXNPFEDSA-N 272.348 3.047 0 50 CGAA O=c1cc(-c2ccccc2)nc(N2CCc3ccccc32)[nH]1 9087821 BVOLSRFHSYMGMG-UHFFFAOYSA-N 289.338 3.131 0 50 CGAA CCOC(=O)c1cnc(Nc2ccc(CC)cc2)nc1C 10342066 FTWIQBNKBRSVPA-UHFFFAOYSA-N 285.347 3.268 0 50 CGAA Cc1cccc(OCCNC(=O)c2ccccc2C)c1 21785083 NHRSHWHQHGCYAU-UHFFFAOYSA-N 269.344 3.112 0 50 CGAA COCc1cccc(NC(=O)Cc2ccc(C)cc2)c1 25335247 ASJYJRBILIXDNH-UHFFFAOYSA-N 269.344 3.323 0 50 CGAA CCSCCCNC(=O)c1ncccc1SCC 451470839 ZUCPWROPORHCJZ-UHFFFAOYSA-N 284.450 3.067 0 50 CGAA Cc1nc(NCc2cn3ccccc3n2)cc(C(C)C)n1 65460482 BKGJFHAIJLFKCC-UHFFFAOYSA-N 281.363 3.168 0 50 CGAA Cc1nc(C(=O)Nc2ccc(Cl)cc2C)co1 22606367 CDLVPVOCVCPHBT-UHFFFAOYSA-N 250.685 3.197 0 50 CGAA CC(C)(C)C(=O)NCc1nc(-c2cccc(Cl)c2)no1 36133815 LOBCEOTVTLSWIB-UHFFFAOYSA-N 293.754 3.052 0 50 CGAA O=C(N[C@@H](c1ccncc1)c1ccc(F)cc1)C1CC=CC1 77742640 PHWVSZNKCQGLHJ-QGZVFWFLSA-N 296.345 3.393 0 50 CGAA CCC[C@H](Nc1ccc2cc[nH]c2n1)c1nccn1C 72166718 MNJNVMQDBLFPJK-LBPRGKRZSA-N 269.352 3.250 0 50 CGAA Cc1ccc([C@@H]2CN(CC3CCC3)C[C@H]2N(C)C)cc1 77554192 HKILTNIYKPANBE-ZWKOTPCHSA-N 272.436 3.125 0 50 CGAA O=C(N=c1cc[nH]cc1)N1CCC[C@@H]1C[C@@H]1C[C@H]2CC[C@H]1C2 339177136 NVRAASJZWHEWAE-QBYUYEEZSA-N 299.418 3.326 0 50 CGAA O=C(Nc1ccc(F)cc1O)c1ccc(-c2cnco2)cc1 340329685 UEZGAADVFITZNQ-UHFFFAOYSA-N 298.273 3.439 0 50 CGAA CN(C)c1ccc(CN2CC[C@H](c3ccc(F)cc3)C2)cn1 215408099 LNXSTAZHGVZVIQ-INIZCTEOSA-N 299.393 3.276 0 50 CGAA OCc1ccc(-c2nccn2CCCCc2ccccn2)o1 72127272 CHVWQDHNILLUJO-UHFFFAOYSA-N 297.358 3.053 0 50 CGAA COC(=O)c1cc(Br)ccc1OCC(C)C 73711455 WYVDFHRWKSQXOD-UHFFFAOYSA-N 287.153 3.271 0 50 CGAA CN(C)C/C=C/C(=O)N1C[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 374759200 MUQGQXZGSCOYOX-RZRGVZILSA-N 298.430 3.104 0 50 CGAA Fc1ccccc1OC1CCN(Cc2cscn2)CC1 214960163 QEBCWIJULKDWLW-UHFFFAOYSA-N 292.379 3.326 0 50 CGAA CCC(C)(C)[C@H]1CCCN1C(=O)CCc1ccccn1 178809391 KHBXHYWLPPDBAT-OAHLLOKOSA-N 274.408 3.441 0 50 CGAA O=C(O)c1cc(Br)cc2ccccc12 48045965 SBGVNBGHCCLMRR-UHFFFAOYSA-N 251.079 3.301 0 50 CGAA in-vitro COc1cccc([C@H]2CCCN2c2ncc(Cl)cn2)c1 267051923 FMSJZNMCLHZEMF-CQSZACIVSA-N 289.766 3.480 0 50 CGAA O=C(c1nccs1)c1ccccc1Br 86005695 PHXXNDOASVTMKX-UHFFFAOYSA-N 268.135 3.137 0 50 CGAA CC(C)n1ccnc1[C@@H]1CCCN(c2ccncc2F)C1 95378644 XZJMOONYSIIGHX-CYBMUJFWSA-N 288.370 3.382 0 50 CGAA CC(C)COc1ccccc1-c1ncccc1C(=O)N(C)C 97301436 NCBCFVZVKJEVLC-UHFFFAOYSA-N 298.386 3.485 0 50 CGAA CN(C)C[C@@]1(C)Cc2ccccc2[C@@]1(O)Cc1ccccc1 96027200 TVMJKCNCLGEZRI-UXHICEINSA-N 295.426 3.241 0 50 CGAA CCCOc1cncc(-c2cnc(C(C)C)n2C)c1 630053290 PJWYVNCDXQGTBY-UHFFFAOYSA-N 259.353 3.394 0 50 CGAA CC[C@@H](NC(=O)c1cc[nH]c1C)c1nc(C)c(C)s1 584887194 OUJMGQRWHYGTHQ-GFCCVEGCSA-N 277.393 3.278 0 50 CGAA CN(Cc1ncon1)C(=O)[C@H](c1ccccc1)C1CCCC1 670469724 AGTJOKJCIOYHCW-MRXNPFEDSA-N 299.374 3.002 0 50 CGAA c1ccc(OC[C@H]2C[N@@]2CC2CC2)c(Cc2ccncc2)c1 1875385110 MXRUCAAIJHHQLX-WIYYLYMNSA-N 294.398 3.145 0 50 CGAA O=C(CN1Cc2ccccc2C2(CC2)C1)Nc1ccccc1 186213774 ZHXNRVSRSALGIC-UHFFFAOYSA-N 292.382 3.173 0 50 CGAA C[C@H](CC(=O)N1CCC[C@@H]2C[C@@H]21)Cc1cccc(F)c1 585082266 UYRDATBQDNWHDS-BJJXKVORSA-N 275.367 3.405 0 50 CGAA Cc1ncsc1CCSCCCn1ccnc1 585118578 USOHHUIXXAXJMT-UHFFFAOYSA-N 267.423 3.014 0 50 CGAA OC(C[C@@H]1C[C@H]2C=C[C@H]1C2)(C(F)(F)F)C(F)(F)F 100036521 NIQLOLNJWXWZHX-FXQIFTODSA-N 274.204 3.444 0 50 CGAA in-vitro O=Cc1cc2c(c(-c3ccccc3)c1)OCCCO2 407985643 BVUGIXVFDUZZAP-UHFFFAOYSA-N 254.285 3.327 0 50 CGAA CCC(=O)N(CC)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 408516607 IXPGMKXMYVXIPW-CYBMUJFWSA-N 298.427 3.035 0 50 CGAA CCOc1cccc([C@@H](C)NC(=O)c2cccnc2F)c1 225748987 BKSKOXWNFIQKGW-LLVKDONJSA-N 288.322 3.110 0 50 CGAA CN(C)c1nc(CNc2c(F)cccc2Cl)ns1 193103051 MKLFVNCAAJOWPB-UHFFFAOYSA-N 286.763 3.009 0 50 CGAA C[C@@H]1CC=CC[C@H]1COC(=O)c1cc(-c2ccccn2)no1 747296028 VWKMIZAJPVFDLE-OLZOCXBDSA-N 298.342 3.496 0 50 CGAA CCCCN(Cc1ccncc1)Cc1nncn1C(C)C 1529105233 YWZSDLHAJCZEBE-UHFFFAOYSA-N 287.411 3.056 0 50 CGAA CCn1ncc(C)c1NC(=O)c1ccc(N2CCCC2)cc1 1529189704 VECLQEFOCHRDFJ-UHFFFAOYSA-N 298.390 3.064 0 50 CGAA O=C(Nc1nc2c(s1)CCCC2)OCC(F)(F)F 109698264 SDIIGQNLKNLRIM-UHFFFAOYSA-N 280.271 3.133 0 50 CGAA in-vitro O=C(Cc1ccc(Cl)cc1)Nc1ccncc1F 132239514 MLPKDDFKXQOEHQ-UHFFFAOYSA-N 264.687 3.055 0 50 CGAA Cc1ccc2nc(Nc3nc(C)cc(C)n3)[nH]c2c1 5479224 CWLDORLSOHHAFW-UHFFFAOYSA-N 253.309 3.022 0 50 CGAA CC(C)(C)c1cc(NC(=O)Cc2ccccc2F)no1 12381599 AFKMTBINLSDPFT-UHFFFAOYSA-N 276.311 3.292 0 50 CGAA CCc1ccc(N2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C2=O)cc1 17836415 LWSWWGODBFKCKC-HZPDHXFCSA-N 283.371 3.485 0 50 CGAA Clc1cccc(Cl)c1CN[C@H]1CN2CCC1CC2 19874069 QXFSDXFCHFKKGK-AWEZNQCLSA-N 285.218 3.177 0 50 CGAA CN(C)c1ncccc1-c1ccc(-c2csc(=N)[nH]2)cc1 1875243181 UWIDYDXNUZHNKE-UHFFFAOYSA-N 296.399 3.351 0 50 CGAA N=C(O)N1CCC[C@@H]1C[C@H]1CCCc2ccccc21 328588739 NVRSDAGRKMYBFB-ZIAGYGMSSA-N 258.365 3.454 0 50 CGAA CCOc1ccc(-c2ccc3sc(C)nc3c2)nn1 1243933407 DBSOTKJABIBNHW-UHFFFAOYSA-N 271.345 3.460 0 50 CGAA C[C@@H]1CC(C)(C)CC[C@H]1NCc1noc2c1COCC2 928995252 MLTOBKZDIWWJKY-DGCLKSJQSA-N 278.396 3.052 0 50 CGAA CCN(CC)c1ccc(NC(=S)NCC(C)C)cc1 611240 OMONIABTDSDBME-UHFFFAOYSA-N 279.453 3.475 0 50 CGAA c1ccc2c(NC[C@H]3CCN(C4CC4)C3)ccnc2c1 41720761 GPLCQBIQPIYEGI-CYBMUJFWSA-N 267.376 3.131 0 50 CGAA Cc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)cc1 618995 CYTWUFMTRSZUPR-KRWDZBQOSA-N 281.355 3.039 0 50 CGAA CC(=O)c1ccc(Br)c(Cl)c1F 232470067 TTZUBIYTWBBUAH-UHFFFAOYSA-N 251.482 3.444 0 50 CGAA CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1 227550 PUISCQGRWDCBNR-UHFFFAOYSA-N 270.357 3.318 0 50 CGAA Cc1cc(C)c(NC(=O)CN2CCCCC2)c(C)c1 244354 BHHLWMHGVLZCDU-UHFFFAOYSA-N 260.381 3.036 0 50 CGAA Cc1cccc(C)c1NC(=O)OCc1cccnc1 392505 YLULZFKNACZDHI-UHFFFAOYSA-N 256.305 3.447 0 50 CGAA CCCCc1nc2ccccc2c(=O)n1-c1ccc(O)cc1 2296171 VSPAKRKVYJPPPJ-UHFFFAOYSA-N 294.354 3.434 0 50 CGAA O=C(NC1CCCC1)c1cc(-c2ccc(F)cc2)on1 2602325 CXPGIBUNOFAQOI-UHFFFAOYSA-N 274.295 3.153 0 50 CGAA Cc1ccc(CNC(=O)COc2c(C)cccc2C)cc1 2861911 UWEABUCYZYVCLV-UHFFFAOYSA-N 283.371 3.307 0 50 CGAA Cc1cc(OC(C)C)c2c3c(c(=O)oc2c1)CCC3 3269027 YWLFFYXAPABTIO-UHFFFAOYSA-N 258.317 3.377 0 50 CGAA CC(C)CNC(=O)C1CCN(CC2CCCCC2)CC1 4673400 NGUZDKZILRGMNR-UHFFFAOYSA-N 280.456 3.051 0 50 CGAA CC(=O)Oc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1 4731649 TZKDHCCFFCZXON-GFCCVEGCSA-N 295.338 3.203 0 50 CGAA COC(=O)c1ccc(NC(=O)c2cccc(C)c2OC)cc1 4868652 NLIWEIFABXCROV-UHFFFAOYSA-N 299.326 3.043 0 50 CGAA Cc1nnc(SCc2ccc(Cl)cc2)n1C 6725416 CXCOLABDCQWSKC-UHFFFAOYSA-N 253.758 3.069 0 50 CGAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c1 100656261 MNLVBEJASBVXIB-OVAAFMSASA-N 281.355 3.005 0 50 CGAA CCCc1cc(C(=O)N2CCC[C@H](CC)CC2)[nH]n1 117263603 RGVMROCGAOGYEB-LBPRGKRZSA-N 263.385 3.015 0 50 CGAA CCOc1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 101888339 RMBROLJLMVLWBP-KCPJHIHWSA-N 287.359 3.011 0 50 CGAA CCN1CCCC[C@@H]1CNC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 230210134 VRLICOZVESFNON-OAGGEKHMSA-N 292.467 3.215 0 50 CGAA Cc1ccccc1CC(=O)NCCCOC1CCCC1 61258065 KIJHIHWZEXNQDK-UHFFFAOYSA-N 275.392 3.003 0 50 CGAA Cc1ccc([C@@H](C)CCN(C)CCn2ccnc2C)o1 215267168 WUPFLTVCRRTQRO-ZDUSSCGKSA-N 275.396 3.219 0 50 CGAA CCC[C@H]1C=CCN1C(=O)c1ccc2nc(C)oc2c1 215630012 AIGSLARKBWDALF-ZDUSSCGKSA-N 270.332 3.317 0 50 CGAA CC[C@@H]1CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)C1 131965598 PEQYOKYJMQNZFQ-CYBMUJFWSA-N 296.374 3.407 0 50 CGAA CC[C@H](C)CC(=O)N1CCC(Cc2cccnc2)CC1 253428391 CXHCBQDJOHPJEV-AWEZNQCLSA-N 274.408 3.299 0 50 CGAA O=c1cc[nH]c2ccc(OCc3ccccc3)cc12 35731150 WEMMRLBJXSUNTG-UHFFFAOYSA-N 251.285 3.107 0 50 CGAA Nc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cn1 77299120 OAZGPASKMGADCG-OAHLLOKOSA-N 299.349 3.170 0 50 CGAA Cc1cc(C)c(-n2c[n+](C)c3ccccc32)c(C)c1 42682024 YIWLONSMXXCXEG-UHFFFAOYSA-N 251.353 3.380 0 50 CGAA COc1ccc(F)c(-c2cncc(C(C)(C)O)c2)c1 426622880 CFHBHNFLOSPDPQ-UHFFFAOYSA-N 261.296 3.124 0 50 CGAA CCCc1ncc(-c2c(OC)cc(C)cc2OC)[nH]1 426389241 JFUOTQYZNZSOJK-UHFFFAOYSA-N 260.337 3.355 0 50 CGAA Cc1ccc([C@@H](C)CCN(C)Cc2cnccn2)o1 97638055 AOWFFLHNAWRYOO-LBPRGKRZSA-N 259.353 3.004 0 50 CGAA NC(=O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1 96133549 XAMQSCKOMWTGAM-UHFFFAOYSA-N 295.260 3.280 0 50 CGAA CCC1(C)CCN(c2ccnc(N3CCCCC3)n2)CC1 543691770 JSYCCKMDWPKGKB-UHFFFAOYSA-N 288.439 3.483 0 50 CGAA CCCn1nc(C2CC2)nc1-c1ccc(CN(C)C)cc1 823033149 VVALZZVHISIABT-UHFFFAOYSA-N 284.407 3.294 0 50 CGAA Cc1ccc(C(=O)N2C3CC4CC(C3)CC2C4)cc1C(=O)O 1875277348 GPILSDYSYGTUOQ-UHFFFAOYSA-N 299.370 3.096 0 50 CGAA CC1(C)C[C@H](c2nc(-c3cc[nH]n3)no2)c2ccccc2O1 1875286621 XWGDPDCLNSAAQG-NSHDSACASA-N 296.330 3.153 0 50 CGAA OC[C@H]1[C@H]2CCC[C@H]2[C@@H]1N[C@H]1CC[C@@H]1Cc1ccccc1 1875396314 BOIVGELFXKJACL-SGYMCOKNSA-N 285.431 3.004 0 50 CGAA COCC1(CNCc2ccc3c(ccn3C)c2)CCC1 952982347 XLHQCANYMROSQN-UHFFFAOYSA-N 272.392 3.085 0 50 CGAA CC1(C)CCC(C)(NS(=O)(=O)c2ccccc2)CC1 1464256589 RIWPUWOESHQKCN-UHFFFAOYSA-N 281.421 3.324 0 50 CGAA O=C(O)c1coc(CN2CCC[C@@H]2/C=C/c2ccccc2)n1 580778627 DWQMURFLVMLDGT-MYSGNRETSA-N 298.342 3.051 0 50 CGAA COc1cccc(C(=O)NC[C@]2(C)CC2(Cl)Cl)c1 408519845 GDSIXZQXILJCKR-LBPRGKRZSA-N 288.174 3.009 0 50 CGAA Cc1cc(C(=O)N2CCN(C)c3cc(F)ccc32)cs1 585081859 NZBYPHIMFNXMSX-UHFFFAOYSA-N 290.363 3.292 0 50 CGAA O=C(N[C@@H]1CCCc2occc21)c1cnc2ccccc2n1 192488833 TYBNHGUPUFDAMV-GFCCVEGCSA-N 293.326 3.030 0 50 CGAA CCNc1nnc(SCc2cnc(C)s2)s1 193865057 PXVPHJHYDJTEQS-UHFFFAOYSA-N 272.424 3.027 0 50 CGAA C[C@H](NCc1cc(F)ccc1OC(F)F)c1cn[nH]c1 658330584 SUVZPOKVNSXLJQ-QMMMGPOBSA-N 285.269 3.001 0 50 CGAA COc1ccc(Cl)cc1[C@H](C)NC[C@H]1CC(C)=NO1 1615056900 NXAORJATIAPIFW-CMPLNLGQSA-N 282.771 3.164 0 50 CGAA COCCc1csc(NCc2ccc(OC)cc2C)n1 1615569695 NRHLIKAVTDTUPB-UHFFFAOYSA-N 292.404 3.261 0 50 CGAA c1cnc(Oc2cccc(CNC3CCCC3)c2)nc1 13731552 KDCASYCTJPUGAZ-UHFFFAOYSA-N 269.348 3.301 0 50 CGAA COc1ccc(CC(=O)Nc2ccccc2OC)cc1C 13972012 BYCXXPLCJYVXCX-UHFFFAOYSA-N 285.343 3.193 0 50 CGAA CCCN(CCC)C(=O)c1cccc(NC(=O)C2CC2)c1 14560847 VIDGMGNZCWNMBV-UHFFFAOYSA-N 288.391 3.297 0 50 CGAA Cc1cc(N[C@@H]2CCC[C@H]2c2ccccc2)n2ncnc2n1 225519286 XQGJJIZOIJCECT-LSDHHAIUSA-N 293.374 3.181 0 50 CGAA N[C@H]1CC[C@H](NC(=O)c2cccc(-c3cccc(F)c3)c2)C1 247777801 YKZMQCUAGJAVMZ-IRXDYDNUSA-N 298.361 3.102 0 50 CGAA Cc1ccnc([C@@H](C)N[C@@H](C)Cc2cccc(O)c2)c1 353515242 HVDJEDQZSJKHDI-UONOGXRCSA-N 270.376 3.377 0 50 CGAA O=C(c1ccco1)N1CCC(Cc2ccccc2)CC1 288480 CQIFKDMOJRODLW-UHFFFAOYSA-N 269.344 3.375 0 50 CGAA O=C(Nc1ccc(Cl)nc1)[C@@H]1CC[C@H]2C[C@@H]2C1 403702789 UZFSLKQNJKFPBP-IVZWLZJFSA-N 250.729 3.110 0 50 CGAA O=C(C[C@@H]1CC[C@@H]2C[C@H]12)Nc1ccc(Cl)nc1 716869263 GHEQSAURVFTROI-YWVKMMECSA-N 250.729 3.110 0 50 CGAA C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(c2ccccc2)CC1 100412078 XHLIVZUGWXPOEE-ULQDDVLXSA-N 268.404 3.021 0 50 CGAA Cc1cc(-n2cccc2)ccc1-c1ccc2nncn2c1 2325824631 KEFZGVAMIPVEFI-UHFFFAOYSA-N 274.327 3.495 0 50 CGAA COc1cc(-c2ncc3ccccn23)cc(OC)c1OC 67066 ZPKFRXYNCDDWCF-UHFFFAOYSA-N 284.315 3.027 0 50 CGAA COC(=O)c1c(-c2cc(C)ccc2C)csc1N 151386 FNJZCTOWRDLENB-UHFFFAOYSA-N 261.346 3.401 0 50 CGAA COc1ccccc1Cn1c([C@@H](C)O)nc2ccccc21 210348 PDQDDMBMDUHXCX-GFCCVEGCSA-N 282.343 3.147 0 50 CGAA biogenic O=C(COc1ccc(Cl)cc1Cl)Nc1cccnc1 342994 KJMGGUUPWORXTF-UHFFFAOYSA-N 297.141 3.406 0 50 CGAA O=C(CSc1nc2ccccc2s1)N1CCCC1 467277 JRRHNUUUMUAWNP-UHFFFAOYSA-N 278.402 3.011 0 50 CGAA COc1cccc(-c2nc3cc(C)ccn3c2C=O)c1 1527457 MZBCCRDBXSINSQ-UHFFFAOYSA-N 266.300 3.131 0 50 CGAA CCOC(=O)CC(=O)c1ccc(Cl)cc1Cl 2575927 QJVFFNRCSJWXPE-UHFFFAOYSA-N 261.104 3.129 0 50 CGAA CCc1nnc(NC(=O)c2cc(C)nc3ccccc23)s1 2621589 AOKOVASPFOJIRJ-UHFFFAOYSA-N 298.371 3.209 0 50 CGAA Cc1ccccc1OCCOCCN1CCC(C)CC1 2955121 RLZVQYOSYIMHHF-UHFFFAOYSA-N 277.408 3.122 0 50 CGAA Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)c2ccc[nH]2)C1 120999711 NTBINPRVGDZRDB-UONOGXRCSA-N 268.360 3.341 0 50 CGAA CC[C@@H](NC(C)=O)c1ccc(Br)cc1 4591556 DJPDMNQWYODWPG-LLVKDONJSA-N 256.143 3.036 0 50 CGAA COc1ccc(F)cc1-c1ccc(CN(C)C)cc1CO 2356161849 MMQIQXOUDUIBSL-UHFFFAOYSA-N 289.350 3.055 0 50 CGAA C[C@H]1CCCC[C@H]1N/C=C1\C(=O)Nc2ccccc21 3877170 KJZCIYSXRZCUNT-COKCBDMMSA-N 256.349 3.148 0 50 CGAA Cc1cc(CN2CCC[C@@H]2Cc2cc(F)ccc2F)on1 419305322 WJVPGKNSWRBQGG-CQSZACIVSA-N 292.329 3.468 0 50 CGAA O=C(O)CCCN1Cc2ccccc2[C@@H](c2ccccc2)C1 116346301 ZKJQYHNRHLDRNT-GOSISDBHSA-N 295.382 3.499 0 50 CGAA Cc1cncc(CNC(=O)N2C[C@H](C)[C@@H]2c2ccccc2)c1 134467347 GZLRIQAIVBBJFK-WMLDXEAASA-N 295.386 3.293 0 50 CGAA Cc1ccc(S(=O)(=O)C=C(Cl)Cl)cc1 36799 APFAPRPRHJTPDZ-UHFFFAOYSA-N 251.134 3.045 0 50 CGAA O=C(O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 1304695 WWZWHMKDOILESF-ZJUUUORDSA-N 259.330 3.431 0 50 CGAA O=C(O)[C@@H](CSCc1ccccc1)C(F)(F)F 3622199 ORMULBWPTCFDNC-SECBINFHSA-N 264.268 3.183 0 50 CGAA Clc1ccc(NCCc2c[nH]c3ccccc23)nn1 4050763 IGAKJRNLIPYAKJ-UHFFFAOYSA-N 272.739 3.266 0 50 CGAA O=C(c1ccc2cc[nH]c2c1)N1CCC(OC2CCC2)CC1 334903822 MPYKTQPEFPEMAT-UHFFFAOYSA-N 298.386 3.342 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)[C@H]1C[C@H]1c1ccccc1 241132892 JMXAAUIWVXBEQZ-DFBGVHRSSA-N 298.386 3.467 0 50 CGAA Cc1cccnc1C[C@H](C)n1cnc2c(C)csc2c1=O 32519463 BFMOMMJCMOWHHM-LBPRGKRZSA-N 299.399 3.274 0 50 CGAA COc1c(Cl)cc(Cl)cc1CN1CC[C@H](OC)C1 216092384 UCITZMOZIQKPBJ-NSHDSACASA-N 290.190 3.223 0 50 CGAA O=C(CC[C@H]1CCNC1)N(CC1CCC1)c1ccccc1 261788481 KDLVJXHOASFFTL-HNNXBMFYSA-N 286.419 3.209 0 50 CGAA CC(C)n1ncc2c1NC(=O)C[C@@H]2c1ccccc1F 72140654 RLUUYWSMFXCHPZ-LLVKDONJSA-N 273.311 3.077 0 50 CGAA COC(=O)C[C@@H]1C(=O)[C@H]2C[C@H](C2(C)C)[C@@]1(C)C(C)C 71786468 CIYRDCAMBDHBOC-QHSOUUPTSA-N 266.381 3.073 0 50 CGAA CC(C)c1nccn1CCc1cnn(-c2ccccc2)c1 71422328 JVGXIAODBCPKMI-UHFFFAOYSA-N 280.375 3.435 0 50 CGAA Cc1ncnc(NC[C@@H](C)N(C)c2ccccc2)c1C 91643367 FGBRMMJVGNBWKG-GFCCVEGCSA-N 270.380 3.030 0 50 CGAA CCc1nc(C)c(C(=O)NCc2ccc(Cl)s2)o1 97288733 JHKUCWFVLWZJBN-UHFFFAOYSA-N 284.768 3.190 0 50 CGAA CCc1ccc(Cn2ncnc2-c2ccc(COC)o2)cc1 91690095 PTCBYQAGAMFJFX-UHFFFAOYSA-N 297.358 3.295 0 50 CGAA CN(Cc1ccc(-c2ccco2)cc1)C[C@H]1CCCNC1 97758027 QVIOAPXMCFYKEQ-INIZCTEOSA-N 284.403 3.378 0 50 CGAA CCC[C@H]1CN(C(=O)c2cccc3ccccc23)C[C@@H]1N 91663926 SQSIKJXIUIVRMO-YOEHRIQHSA-N 282.387 3.039 0 50 CGAA CCc1nc(C)cc(-c2cc(OC)c(OC)c(OC)c2)n1 97099338 FRMQUAJZMLTKGI-UHFFFAOYSA-N 288.347 3.040 0 50 CGAA FC(F)Oc1cc(S)ccc1Br 263623964 MFTCCUBBAQXRNH-UHFFFAOYSA-N 255.083 3.339 0 50 CGAA COc1coc(CN(C)[C@H]2CCCc3ccccc32)cc1=O 252489046 JEAANAMIOOLACV-INIZCTEOSA-N 299.370 3.158 0 50 CGAA Cc1ccc(-c2ccnc(N3CCOCC3)c2)c(F)c1F 630054211 KBNKVLAPFBQOSZ-UHFFFAOYSA-N 290.313 3.172 0 50 CGAA Cc1cc2cc(NC(=O)N(C)CCCN(C)C)ccc2o1 299790242 AXVXYDFIJAAZTK-UHFFFAOYSA-N 289.379 3.157 0 50 CGAA COc1cc2sc(S)nc2cc1Br 65337077 PHAGEHCGWCLLAJ-UHFFFAOYSA-N 276.180 3.356 0 50 CGAA in-vitro C[C@@H]1C[C@H](CN2CCC[C@H](c3ccncc3)CC2)CCO1 952880868 DPMNVHCFRVGRFD-ZACQAIPSSA-N 288.435 3.466 0 50 CGAA Cc1nc(N[C@@H]2[C@H](C)O[C@@H](C)[C@H]2C)cc(-c2ccccn2)n1 1875268469 HYULXQFYTCYFKP-QLQJRFMMSA-N 298.390 3.071 0 50 CGAA CC(C)c1ccccc1NC(=O)N1C[C@H]2CC[C@@]1(CO)C2 1875277831 IHTMZKAPSZGGTE-GUYCJALGSA-N 288.391 3.189 0 50 CGAA C=CC(=O)N[C@@H](C)c1ccc(Br)c(C)c1 1875367945 CKQJBNNFORKZTL-VIFPVBQESA-N 268.154 3.121 0 50 CGAA O=C1CCC[C@H](n2cc3ccc(Br)cc3n2)C1 1384881754 HAHXGRVSTHEURM-NSHDSACASA-N 293.164 3.483 0 50 CGAA CO[C@H]1CCCN(Cc2ccc(-c3cccnc3)cc2)C1 1139640255 PTEVTQXWANBMDD-SFHVURJKSA-N 282.387 3.359 0 50 CGAA CC(C)[C@H]1CCCN1c1nnc(-c2ccccc2)n1C 225687834 SBSHISHVSPPJLI-CQSZACIVSA-N 270.380 3.107 0 50 CGAA CC(C)(c1nc(Cc2ccc3c[nH]nc3c2)no1)C(F)F 585084212 KWXBHIGGQYDUHS-UHFFFAOYSA-N 292.289 3.079 0 50 CGAA C=CC(=O)N1CCC[C@H]1c1nc(C)c(-c2ccccc2)[nH]1 585141952 JQGZMCSJUJXGCX-AWEZNQCLSA-N 281.359 3.235 0 50 CGAA CCCN(Cc1cnc(C)cn1)C1Cc2ccccc2C1 1506418198 FNAHHNUBVKLGQK-UHFFFAOYSA-N 281.403 3.164 0 50 CGAA Cc1cc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)no1 12986801 HUHZKSIMBVLBJN-QMMMGPOBSA-N 276.361 3.422 0 50 CGAA COC(=O)c1ccc(Oc2ccccc2C=O)cc1 15442701 XFXQMTJERYTUBK-UHFFFAOYSA-N 256.257 3.078 0 50 CGAA Cc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)o1 4497982 DYKFLQIXIIVTMA-CMDGGOBGSA-N 267.288 3.249 0 50 CGAA CC(C)(O)c1cncc(-c2ccc(-c3cn[nH]c3)cc2)c1 1875248622 BLVKVQNNNSHJMU-UHFFFAOYSA-N 279.343 3.366 0 50 CGAA CCO[C@H]1C[C@H](NCc2c(C)nn(-c3ccccc3)c2C)C1 657611134 WVTVJMBODBHURS-JCNLHEQBSA-N 299.418 3.146 0 50 CGAA CC(C)(C)NC(=O)c1ccc(Br)cc1F 19503807 KCEOXHBWJRRKCL-UHFFFAOYSA-N 274.133 3.117 0 50 CGAA in-vitro NC(=O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1 1135535228 RMJRWIWANKIOSO-UHFFFAOYSA-N 297.745 3.292 0 50 CGAA Cc1cccc([C@@H](C)NS(=O)(=O)c2ccccc2F)c1 252500875 TXLFAUNAIJQFRJ-GFCCVEGCSA-N 293.363 3.174 0 50 CGAA CCc1cnc(NCc2csc(C(C)C)n2)nc1 95363679 RJHLYFDEGABIGG-UHFFFAOYSA-N 262.382 3.231 0 50 CGAA CCOC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 59819 INDPFRWDIGKZRI-UHFFFAOYSA-N 287.290 3.255 0 50 CGAA Fc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1 385558 MRRFVMIUQAAJIK-UHFFFAOYSA-N 286.291 3.252 0 50 CGAA O=C1C[C@H](c2ccsc2)c2c(c3ccccc3oc2=O)O1 4754199 TWULITNQYTWZPF-LLVKDONJSA-N 298.319 3.296 0 50 CGAA Cc1ccncc1/C=C/C(=O)N[C@H]1CC[C@@]2(C(C)C)C[C@@H]12 2325797108 KGBCNLUGXFTVGX-QOSFWDOTSA-N 284.403 3.344 0 50 CGAA COc1ccc(C)cc1NC(=S)NC(=O)CC(C)(C)C 150280 BUZUVUWKIGHOMM-UHFFFAOYSA-N 294.420 3.253 0 50 CGAA Cc1cc(F)c(F)cc1C(=O)N1CCCCCC1 172944 PNQWXZJHXFUJNP-UHFFFAOYSA-N 253.292 3.289 0 50 CGAA Cc1ccc([C@H](C)CC(=O)O)cc1Br 392288 PZAQADQRPXFQJD-MRVPVSSYSA-N 257.127 3.336 0 50 CGAA Cc1ccccc1NC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 393578 OKUGOHCCKVGQST-SJKOYZFVSA-N 289.375 3.461 0 50 CGAA COc1ccc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)cc1 406471 UOJKCGAMCWFZMU-DGCLKSJQSA-N 262.353 3.395 0 50 CGAA COc1ccccc1-c1nnc2sc(-c3ccco3)nn12 530028 SQKCIHSHEWAKLH-UHFFFAOYSA-N 298.327 3.121 0 50 CGAA C[C@H](Oc1c(Cl)cc(Cl)cc1Cl)C(=O)O 1692467 HNDLJIIQWDVRRI-BYPYZUCNSA-N 269.511 3.499 0 50 CGAA O=C(NCc1ccncc1)c1ccc(Cl)c(Cl)c1 2472460 ZJUYFVFLWINXFD-UHFFFAOYSA-N 281.142 3.318 0 50 CGAA COc1ccccc1CC(=O)Nc1cc(F)ccc1F 3611292 MIIRTMSDOMIMLI-UHFFFAOYSA-N 277.270 3.155 0 50 CGAA CC(C)CC(=O)N1CCC(N2C[C@H](C)C[C@@H](C)C2)CC1 4744213 SJZNQHWVOAISLA-HUUCEWRRSA-N 280.456 3.001 0 50 CGAA O=C(OCCCc1ccccc1)c1ccccc1O 6096162 GMHNYYKDPGWAJR-UHFFFAOYSA-N 256.301 3.182 0 50 CGAA COc1ccc(NC(=O)NCc2ccccc2F)cc1 6699737 XMDRKRNZGHQDRY-UHFFFAOYSA-N 274.295 3.156 0 50 CGAA CCCN1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 6726875 MNESMFIMKDZAOE-UHFFFAOYSA-N 289.423 3.370 0 50 CGAA O=S(=O)(c1ccccc1)N1[C@H]2CC3=C(CCCC3)C[C@@H]21 101042516 YGDGZKKGDDDIGB-HOTGVXAUSA-N 289.400 3.093 0 50 CGAA C[C@H](Cn1cccn1)NCc1csc2c1CCCC2 67974941 BUKGJYZJUZJKAM-GFCCVEGCSA-N 275.421 3.002 0 50 CGAA O=C(c1cccc2[nH]ncc12)N1CC[C@@H](c2ccccc2)C1 349705300 ZKKZTAAVGGACKJ-CQSZACIVSA-N 291.354 3.193 0 50 CGAA CCOP(=O)(Cc1cccc(C(=O)OC)c1)OCC 113968585 OYDOFGBVULDGDS-UHFFFAOYSA-N 286.264 3.239 0 50 CGAA Fc1ccc(-c2cc(NC3CCC3)n3nccc3n2)cc1 72410564 RXKSTGQQJRMLFV-UHFFFAOYSA-N 282.322 3.500 0 50 CGAA Cc1cccc2nc(N3CC[C@]4(CCOC4)C3)sc12 334549023 PZAUTPDIIWYZFD-HNNXBMFYSA-N 274.389 3.222 0 50 CGAA COc1cc(Nc2cc3nc(C)cc(C)n3n2)cc(OC)c1 1175105924 JQIIFBPBDIPUJT-UHFFFAOYSA-N 298.346 3.107 0 50 CGAA CO[C@@H](C)c1ccc(-c2cc(CO)ncc2F)cc1 426547587 HQJMDIVNDZDOFT-JTQLQIEISA-N 261.296 3.087 0 50 CGAA CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 98208167 URWCXPXBBITYLR-UHFFFAOYSA-N 269.135 3.074 0 50 CGAA in-vitro Cc1cc(-c2nc([C@H]3CCOC3)no2)ccc1Cl 96131553 AZOKOJUSJNQKQG-JTQLQIEISA-N 264.712 3.202 0 50 CGAA CCc1cc(NCc2cccc(CN3CCCC3)c2)ncn1 95384055 HIBRAJQGSZNVLA-UHFFFAOYSA-N 296.418 3.247 0 50 CGAA CN1CCc2cc(-c3ccc(N4CCCC4)nc3)ccc21 685944979 MIRWMGBIDKHFPT-UHFFFAOYSA-N 279.387 3.341 0 50 CGAA CC[C@H](Sc1ncccc1Cl)c1nc[nH]n1 1875280359 WKVKSIYFZNPUQR-QMMMGPOBSA-N 254.746 3.097 0 50 CGAA CC(C)C[N@@]1C[C@@H]1COc1cccc(NC(=O)C(C)C)c1 1875381465 WDPJOCYPTVDFJZ-BEFAXECRSA-N 290.407 3.000 0 50 CGAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](CC(=O)O)CC[C@H]2C1 1772715631 AJANMJPYZZWUAI-UPJWGTAASA-N 297.395 3.134 0 50 CGAA Cc1csc(C)c1S(=O)(=O)Nc1c[nH]nc1C(C)C 1345136940 JASAPQWCYYUDJJ-UHFFFAOYSA-N 299.421 3.012 0 50 CGAA C[C@@H](C1CC1)N(Cc1ccccc1)Cc1cccc(N)n1 170616824 ZAVDLVJMMQUMEG-AWEZNQCLSA-N 281.403 3.465 0 50 CGAA Cc1ccccc1C1(CNCc2c(C)noc2C)CC1 225534775 LPUCAGXCMGVMQR-UHFFFAOYSA-N 270.376 3.421 0 50 CGAA CCn1c(S[C@@H]2COC(C)(C)C2)nnc1-c1ccco1 657220453 XIOAYZCPSXEEJH-JTQLQIEISA-N 293.392 3.218 0 50 CGAA O=C(c1ccc2sccc2c1)N1CCSCC1 91877119 IXOCVAVJAUJXKR-UHFFFAOYSA-N 263.387 3.090 0 50 CGAA CSc1ccc(C(=O)C(C)(C)N2CCCC2)cc1 96027215 KFKPAQVXZZBQDA-UHFFFAOYSA-N 263.406 3.466 0 50 CGAA O=C(/C=C/c1ccco1)N1CC[C@H](c2ccccc2)C1 288241 NCTNTNYYHWWVJD-HVHJFMEUSA-N 267.328 3.309 0 50 CGAA OC1=NC(=S)S/C1=C\c1c[nH]c2ccccc12 1249104 UMXFNUYGOMFSCY-YHYXMXQVSA-N 260.343 3.497 0 50 CGAA O=Cc1cccc(OCCCn2cnc3ccccc32)c1 5028212 MMPZILVHWJKWPF-UHFFFAOYSA-N 280.327 3.318 0 50 CGAA Cc1cnccc1N1CCCN([C@@H]2CCC(C)(C)C2)CC1 1857669988 ILKOPGGKUNAUKL-MRXNPFEDSA-N 287.451 3.481 0 50 CGAA C[C@@H](C(=O)N1CCO[C@@H](c2cccc(F)c2)C1)C(C)(C)C 265169456 CVLUORGMGJJIFC-SWLSCSKDSA-N 293.382 3.408 0 50 CGAA Cc1ccc(-c2nc(C3OCCO3)cs2)c(F)c1 904904164 KOLKSEURLTWABA-UHFFFAOYSA-N 265.309 3.303 0 50 CGAA CC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1 14398454 CFYUFHPVFIWMBM-UWVGGRQHSA-N 255.745 3.022 0 50 CGAA COc1ccc(OC)c(NC(=O)N2CCCC[C@H]2C)c1 6730766 ALIKPPZKVQCZRZ-LLVKDONJSA-N 278.352 3.110 0 50 CGAA CCc1nc(CN2CC[C@H](Oc3ccccc3)C2)cs1 363064589 FQJKOBFVVRZZNR-HNNXBMFYSA-N 288.416 3.359 0 50 CGAA O=C(O)[C@H]1CCC2(CCCCC2)N(Cc2nccs2)C1 2325791985 QAFJTXTUSIXBGA-LBPRGKRZSA-N 294.420 3.143 0 50 CGAA CCc1ccc(NS(=O)(=O)c2ccccc2)cc1 29182 VMDDSZFWWVFMAI-UHFFFAOYSA-N 261.346 3.050 0 50 CGAA O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1 82998 RVRPQUZFIPCUAD-AWEZNQCLSA-N 298.367 3.128 0 50 CGAA NC(=O)N[C@H](c1ccccc1)c1coc2ccccc12 437842 VNOYDRTXZGPBPE-OAHLLOKOSA-N 266.300 3.191 0 50 CGAA Cc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1 452631 QYORTPNMEYAWPB-UHFFFAOYSA-N 288.347 3.261 0 50 CGAA Cc1nc2ccc(C(=O)Nc3cccnc3)cc2s1 619384 GMLUGSKQNLCVAP-UHFFFAOYSA-N 269.329 3.252 0 50 CGAA CC(C)CN(CC(C)C)C(=O)c1ccc2c(c1)OCO2 2767253 KGWPCGRQSBHBOW-UHFFFAOYSA-N 277.364 3.170 0 50 CGAA COc1cc2c(cc1-c1ccc(C)c(C)n1)OCO2 2356162396 AYHVPKNPEQNFOY-UHFFFAOYSA-N 257.289 3.103 0 50 CGAA O=C(c1ccccc1)c1c[nH]nc1-c1ccccc1O 4310972 BUBSIFUWZVDVES-UHFFFAOYSA-N 264.284 3.013 0 50 CGAA CC[C@H](CO)NCc1ccc(-c2cccc(Cl)c2)o1 4942890 VJNNOQGSQMESLE-CYBMUJFWSA-N 279.767 3.461 0 50 CGAA CCc1cccc(C)c1NC(=O)CSC(=S)N(C)C 4948852 UIMNQNGDGJXCEB-UHFFFAOYSA-N 296.461 3.076 0 50 CGAA CCOc1ccc(NC(=O)NCCc2ccccc2)cc1 6725616 DIYZEXIEQLOTDG-UHFFFAOYSA-N 284.359 3.450 0 50 CGAA Cc1ccc(C)c(S(=O)(=O)Nc2c(F)cccc2F)c1 7405355 DCXHGEXFFSPLFH-UHFFFAOYSA-N 297.326 3.382 0 50 CGAA Cc1cccc(C)c1NC(=O)CCNC(=O)c1ccccc1 10463301 NSYQZBGDLASQGI-UHFFFAOYSA-N 296.370 3.062 0 50 CGAA C[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2)C1 10541764 FNLQJTGJXJFIBR-VXGBXAGGSA-N 281.783 3.366 0 50 CGAA CCCn1nc(C)c2[nH]c(-c3cccc(C)c3)nc21 102525574 DTNCLHZWLCNKHJ-UHFFFAOYSA-N 254.337 3.453 0 50 CGAA CCCOc1c(CN[C@H]2CCSC2)cccc1OC 65372941 WJRGVVAUJPATRK-ZDUSSCGKSA-N 281.421 3.079 0 50 CGAA Clc1cccc2c1cnn2-c1cccc(-n2cnnc2)c1 65469334 NULHURYMDFOXTR-UHFFFAOYSA-N 295.733 3.260 0 50 CGAA CCc1ccc(NC(=O)[C@@H](N)c2ccccc2)cc1CC 236931875 DTLFISADJFQYGQ-KRWDZBQOSA-N 282.387 3.450 0 50 CGAA Oc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 215850713 JKQVEZKIZAQCGE-UHFFFAOYSA-N 254.264 3.384 0 50 CGAA CC(C)(C)c1ccccc1NC(=S)NC[C@H]1CCCO1 6333586 KKTKISDLWPLQBJ-GFCCVEGCSA-N 292.448 3.450 0 50 CGAA CCCn1ccnc1CN1CC[C@H]1c1ccc(F)cc1 215580597 BVDRWELHQOFYBG-HNNXBMFYSA-N 273.355 3.379 0 50 CGAA N=C(O)c1cccc(NC(=O)N2[C@H]3CCC[C@H]2CC3)c1 336624090 KQZFDNNINXATJK-STQMWFEESA-N 273.336 3.119 0 50 CGAA Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@]2(C)O)co1 284830738 CLAJUEUZZCNPSH-UXLLHSPISA-N 291.391 3.134 0 50 CGAA CCC(=O)Oc1ccc(Br)cc1Cl 70666891 RLCIZFLAAOIPQL-UHFFFAOYSA-N 263.518 3.418 0 50 CGAA Cc1cc2cccc(C(=O)NCc3ccncc3)c2o1 215255231 GUBOMQOFUYABEP-UHFFFAOYSA-N 266.300 3.066 0 50 CGAA N[C]1Nc2ccc(-c3ccc4nc(N)sc4c3)cc2S1 225367360 DDSCTHVSHGDCCP-UHFFFAOYSA-N 299.404 3.469 0 50 CGAA COCc1cccc(CC(=O)N2CC3(CCC3)[C@H]2C2CC2)c1 291102832 LWBZNANRBVKGNL-GOSISDBHSA-N 299.414 3.167 0 50 CGAA CCO[C@@H](C)c1ccc(-c2nccc(N(C)C)n2)cc1 97155960 YGHYGKQGEQGZHU-LBPRGKRZSA-N 271.364 3.307 0 50 CGAA Cc1nc(C)c(-c2ccc([C@H](C)N3CCOCC3)cc2)[nH]1 426597394 KULZXWAGPXQYKZ-ZDUSSCGKSA-N 285.391 3.087 0 50 CGAA Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@@H]([C@H](C)N)C1 269284164 RMOWZNCKGFHQRQ-OWCLPIDISA-N 288.435 3.074 0 50 CGAA COCC1(NC(=O)Nc2ccc3[nH]ccc3c2)CCCC1 96151378 ZYOLQHBVVWPOJB-UHFFFAOYSA-N 287.363 3.249 0 50 CGAA Cc1cc(C(=O)O)ccc1-c1ccc(C(=O)N(C)C)cc1 65354386 GJTTYHWVMOJCBK-UHFFFAOYSA-N 283.327 3.062 0 50 CGAA in-vitro COCC1(CNC(=O)c2cc(F)ccc2C)CCCC1 456876445 GPULXWZOWKCVGM-UHFFFAOYSA-N 279.355 3.071 0 50 CGAA CN(C)[C@H](C(=O)N1CCCCCCC1)c1ccc(F)cc1 823646316 YMSIKKKFRUXPRB-INIZCTEOSA-N 292.398 3.221 0 50 CGAA CCSC[C@H](C)NCc1nc(C)cc(C(F)(F)F)n1 823421476 RWQSLMKNXYJXBB-VIFPVBQESA-N 293.358 3.035 0 50 CGAA Cc1noc(-c2ccccc2-c2nc(C(C)(C)C)no2)n1 585136684 PIVRSQIIOVJQGD-UHFFFAOYSA-N 284.319 3.393 0 50 CGAA Cc1cccc2nc(CN(C)CC[C@H]3CC3(F)F)[nH]c12 670440213 FRLLJVWSUYMXBD-NSHDSACASA-N 279.334 3.348 0 50 CGAA COC(=O)c1ccc(C(F)(F)F)c(Br)c1 47202252 KRBIMWDSILHGKR-UHFFFAOYSA-N 283.043 3.255 0 50 CGAA in-vitro C[C@H](CCc1c[nH]c2ccccc12)N[C@H]1CCCOC1 631582602 STWWMDVPPOERTM-HIFRSBDPSA-N 272.392 3.258 0 50 CGAA Cn1nccc1[C@@H]1CCCCN1c1nc2ccccc2o1 281886092 OIUJEJJTHRKTAL-AWEZNQCLSA-N 282.347 3.293 0 50 CGAA CCc1csc(Cn2ccnc2-c2ccc(C)cn2)n1 1857670475 PCTVQJDSBXWPJC-UHFFFAOYSA-N 284.388 3.321 0 50 CGAA CCOC(=O)c1cnc2ccc(OCC)cc2c1Cl 136882 SSOGSEBLCQKKNR-UHFFFAOYSA-N 279.723 3.464 0 50 CGAA in-vitro Cc1cc(C)n(C(=O)c2ccc(Cl)cc2Cl)n1 283463 CTVAHHDSYFXLBG-UHFFFAOYSA-N 269.131 3.495 0 50 CGAA C[C@H](O)[C@@H]1CCCCN1CC[C@H]1CCC[C@@H](C)C1 1615451004 IQAVUOOXSLHRKU-QXSJWSMHSA-N 253.430 3.438 0 50 CGAA C[C@@H](O[C@H]1CCCCO1)C(=O)c1ccc(F)cc1F 136772716 PANPCCDZBDSJOU-RNCFNFMXSA-N 270.275 3.079 0 50 CGAA COC(C)(C)[C@@H]1CCCN1C(=O)OCc1ccccc1 1772572672 URDUQSWXJSKYIG-AWEZNQCLSA-N 277.364 3.213 0 50 CGAA CCCCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 13331818 YIVUGPYUVTZYPN-UHFFFAOYSA-N 294.826 3.487 0 50 CGAA CCC(=O)N1CCC(c2[nH]ncc2Cc2ccccc2)CC1 14986539 CBWRMBUHUMCILW-UHFFFAOYSA-N 297.402 3.117 0 50 CGAA CCc1cccc(OCCCN2C[C@H](C)O[C@H](C)C2)c1 16247616 LPMRCWNLWCJZSN-GASCZTMLSA-N 277.408 3.127 0 50 CGAA Cc1ccccc1CN1CCN(C[C@@H]2CC=CCC2)CC1 19361663 NGBBBABDNNOQAO-GOSISDBHSA-N 284.447 3.469 0 50 CGAA CCn1nccc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 154128799 JIMIRORCNPVVDY-OAHLLOKOSA-N 297.402 3.169 0 50 CGAA Cc1c(NC(=O)N2CC[C@H]2C(C)C)cnn1CCC(C)C 455016835 YWHUUZFIMPIAHB-HNNXBMFYSA-N 292.427 3.500 0 50 CGAA Cc1nc(-c2cccnc2)cc(N2Cc3ccccc3C2)n1 592106752 ZWRLXEBVMZHHPI-UHFFFAOYSA-N 288.354 3.367 0 50 CGAA Cn1cc(-c2cccc(-c3ccncc3)c2)ccc1=O 1240333994 JBLGFNOXPOLBPZ-UHFFFAOYSA-N 262.312 3.114 0 50 CGAA CSc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1 401734 WBWJXFJNJSYIPP-CHWSQXEVSA-N 293.388 3.238 0 50 CGAA in-vitro COc1ccc(CNCc2ccccc2F)c(OC)c1 4997490 BTUYPCIVORLLJM-UHFFFAOYSA-N 275.323 3.133 0 50 CGAA Cc1ccccc1Cn1c([C@@H](C)O)nc2ccccc21 128836 CIOSEZQJAYQZKU-CYBMUJFWSA-N 266.344 3.446 0 50 CGAA c1nc(C2CC2)ncc1-c1ccn(C2CCCC2)n1 2325779073 DXPDLRCRHXLCSV-UHFFFAOYSA-N 254.337 3.333 0 50 CGAA CCOC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 29275 PXWKJGMYJPTWJG-UHFFFAOYSA-N 283.327 3.045 0 50 CGAA C[C@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 114953 GAETUTRROLCBIE-APPDUMDISA-N 268.360 3.198 0 50 CGAA biogenic CC1=C[C@@H](C)C2(COC(c3ccc[n+](C)c3)OC2)[C@@H](C)C1 273314 YLPVKFCCZWGVGJ-WWXIPJKBSA-N 288.411 3.165 0 50 CGAA CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 314170 COUCSXYYYRCQOG-UHFFFAOYSA-N 273.176 3.041 0 50 CGAA CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 1010698 YHIJPWKPJGZUGU-UHFFFAOYSA-N 297.358 3.319 0 50 CGAA C[C@H](NCCC(=O)OCc1ccccc1)c1ccccc1 2388853 HHRYGVBUJSCNED-HNNXBMFYSA-N 283.371 3.471 0 50 CGAA COc1cccc(-c2nnc(S)n2-c2ccccc2)c1 2562027 BZWWZZJEHWWCAE-UHFFFAOYSA-N 283.356 3.232 0 50 CGAA CCCC[C@H](CC)CNS(=O)(=O)c1ccc(F)cc1 2772229 LVSVXJROALCKHA-LBPRGKRZSA-N 287.400 3.320 0 50 CGAA CNCCOc1c(Cl)cc(C)cc1Br 2845052 SLPOWUASUVDTSL-UHFFFAOYSA-N 278.577 3.009 0 50 CGAA Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1 2862781 CROXHARPWJWXJU-UHFFFAOYSA-N 289.762 3.457 0 50 CGAA O=c1oc(-c2ccco2)nc2sc3c(c12)CCCC3 4031193 KMQQFEKETJAEDE-UHFFFAOYSA-N 273.313 3.388 0 50 CGAA c1coc(CNc2nc(-c3ccncc3)cs2)c1 4058437 NVBNLWGCRFMOIU-UHFFFAOYSA-N 257.318 3.410 0 50 CGAA Cc1ccc2nsnc2c1NC(=O)COc1ccccc1 4093685 KIGAUPSQEHBELY-UHFFFAOYSA-N 299.355 3.017 0 50 CGAA Cc1cccc(OCCC(=O)Nc2ccccc2C(=O)O)c1 6704100 FMNUJXFVZHWIBZ-UHFFFAOYSA-N 299.326 3.101 0 50 CGAA CC(C)c1nccc(-c2nc3ccccc3n2C)n1 55132849 VXUKXADZPFWMCU-UHFFFAOYSA-N 252.321 3.154 0 50 CGAA CCC[C@H](C)NC(=O)C1CCN(Cc2ccccc2)CC1 9062829 HGEBMYILQUULGF-HNNXBMFYSA-N 288.435 3.203 0 50 CGAA CCCCC(=O)Nc1cc(Cl)ccc1N1CCOCC1 9192616 GCMWIVJGAUJKPS-UHFFFAOYSA-N 296.798 3.305 0 50 CGAA CCOc1cccc(CN(C(=O)C2(C)CC2)C2CC2)c1 55225466 HCUZMTOLQULRGP-UHFFFAOYSA-N 273.376 3.376 0 50 CGAA CCc1ccccc1NC(=O)[C@@H](C)NC(=O)c1ccccc1 20399061 YGENMRFXUGQXKK-CYBMUJFWSA-N 296.370 3.006 0 50 CGAA NC(=O)c1c(-c2ccccc2)nc2c3ccccc3ccn12 22064704 XLIRQJLBEGRYKG-UHFFFAOYSA-N 287.322 3.253 0 50 CGAA Fc1ccc(C2=C[C@H](c3ccco3)n3ncnc3N2)cc1 100635259 FPAGEFXZNKKSTL-CYBMUJFWSA-N 282.278 3.066 0 50 CGAA CSCC[C@@H]1c2nc[nH]c2CCN1CCC(F)(F)F 67641800 OXVRVRCPDRMHGG-SNVBAGLBSA-N 293.358 3.014 0 50 CGAA CCc1csc(CNc2ccc3cc[nH]c3n2)n1 72150870 MHYSCASNROSVLZ-UHFFFAOYSA-N 258.350 3.194 0 50 CGAA Cc1cc(NC(=O)c2ccc[nH]2)cnc1N1CCCC[C@@H]1C 332174728 UDAPYTVAMBJDDL-ZDUSSCGKSA-N 298.390 3.349 0 50 CGAA Cc1ccc(SCc2nn(C)c(Cl)c2CO)cc1 168688 ANDIMBCGWNMSOD-UHFFFAOYSA-N 282.796 3.167 0 50 CGAA CCOC(=O)CSc1ncc(C(F)(F)F)cc1Cl 169094 UDKFFMRSQQNXBU-UHFFFAOYSA-N 299.701 3.409 0 50 CGAA COCC1CCC(NC(=O)NC2CCCCCC2)CC1 332304028 HREXUJHOYWYARQ-UHFFFAOYSA-N 282.428 3.214 0 50 CGAA COC(=O)[C@H](C)Oc1ccc(-c2ccccc2)c(F)c1 1392768 AFKQHNPGWANCRM-NSHDSACASA-N 274.291 3.433 0 50 CGAA CCc1ccccc1CN1CCC(c2ccnc(N)n2)CC1 215166740 DZIONRUYPAVFLI-UHFFFAOYSA-N 296.418 3.001 0 50 CGAA C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)CCC2)c1cccnc1 177988533 XLEJTRWWBFWVTH-GFCCVEGCSA-N 294.354 3.343 0 50 CGAA CC(C)Oc1cc(Br)ccc1[C@@H](C)N 132046161 DSXPLGRXWGQXCN-MRVPVSSYSA-N 258.159 3.256 0 50 CGAA Cc1ccc2c(c1)[C@H](NC(=O)NCc1cccnc1)CCC2 179171593 DZQVFMAQZAKAIY-QGZVFWFLSA-N 295.386 3.267 0 50 CGAA CCOc1ncccc1-c1ccc2[nH]c(CO)c(C)c2c1 426382942 RAKYTZPVLWJBGO-UHFFFAOYSA-N 282.343 3.429 0 50 CGAA CC(C)n1ccc(=NC(=O)Nc2ccccc2Cl)[nH]1 336080477 JPXCJJLAJVMTNZ-UHFFFAOYSA-N 278.743 3.183 0 50 CGAA CC(C)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)no1 95381180 OBBVKNASMOOOES-UHFFFAOYSA-N 295.302 3.391 0 50 CGAA O=C1OCc2c1ccc(Br)c2C(F)(F)F 145575546 SXIXTBZVXWZFMI-UHFFFAOYSA-N 281.027 3.138 0 50 CGAA Cc1nnc(CN2CC[C@@H](c3cccc(Cl)c3)C2)s1 336131967 RFNKPFSRCMYWGU-GFCCVEGCSA-N 293.823 3.489 0 50 CGAA Clc1ccc2[nH]c(I)cc2c1 238533815 WMJWQAFKNSDRRM-UHFFFAOYSA-N 277.492 3.426 0 50 CGAA in-vitro Cc1ccc(C[n+]2cnn(Cc3ccccc3Cl)c2)cc1 252497426 QHFSFPBVTUSNMQ-UHFFFAOYSA-N 298.797 3.229 0 50 CGAA CC[C@H]1Cc2ccccc2CN1C(=O)NCc1cc(C)no1 184762626 SWFAHHCEEDEIQX-HNNXBMFYSA-N 299.374 3.030 0 50 CGAA CC[C@](C)(CCNC(=O)CSC)c1ccccc1OC 534670876 IFQYLVJDCQLHDZ-MRXNPFEDSA-N 295.448 3.232 0 50 CGAA Nc1ncccc1CN1CC[C@@H](c2cccc(Cl)c2)C1 451068481 ZQMMXGPKBUDKKY-CYBMUJFWSA-N 287.794 3.307 0 50 CGAA c1ccc(OCc2csc(CN[C@H]3CCOC3)c2)cc1 670472666 LLAGLBJPOYJIAD-AWEZNQCLSA-N 289.400 3.206 0 50 CGAA COc1cccnc1-c1nc(CC(C)(C)C(C)(F)F)no1 1875291423 YHKOJHBZCFKSAB-UHFFFAOYSA-N 297.305 3.364 0 50 CGAA CC(C)NC(=O)N(C)CCCOc1ccccc1Cl 952971909 MWXCWKFORKLSRE-UHFFFAOYSA-N 284.787 3.159 0 50 CGAA C[C@H]1CN(Cc2ccccn2)C[C@@H](c2ccsc2)O1 246674607 YPDNFCXXDJPFMY-WFASDCNBSA-N 274.389 3.105 0 50 CGAA OCCCc1nc2ccccc2n1Cc1ccccc1 37866295 VKBZBWPMGQXAGU-UHFFFAOYSA-N 266.344 3.010 0 50 CGAA in-vitro Oc1ccc(OC(F)(F)F)cc1-c1ccc2nn[nH]c2c1 1244460596 IEEDWAGXVFXHRJ-UHFFFAOYSA-N 295.220 3.229 0 50 CGAA C[C@H]1[C@@H](C)SCCN1CCO[C@H]1CCCC[C@H]1C 170631144 IRRIGORCGFNXCU-BARDWOONSA-N 271.470 3.408 0 50 CGAA O=C(Nc1ccsc1)Nc1ccccc1Cn1cncn1 170605356 SPTFTSHYUHKOOO-UHFFFAOYSA-N 299.359 3.032 0 50 CGAA Cc1nnc(CN2c3ccccc3C=CC2(C)C)o1 408519040 VBEYQZOFBGCOJS-UHFFFAOYSA-N 255.321 3.190 0 50 CGAA Oc1ccc(OC(F)(F)F)cc1-c1cncc2nccn12 1244460570 HEPVPCVPGCVZCB-UHFFFAOYSA-N 295.220 3.001 0 50 CGAA O=C(N[C@H]1CCCc2occc21)c1cnc2ccccc2n1 192488847 TYBNHGUPUFDAMV-LBPRGKRZSA-N 293.326 3.030 0 50 CGAA Cc1ccccc1CCC(=O)N1CC[C@H](c2cccnc2)C1 572646071 NFTOPLJWRHSELY-SFHVURJKSA-N 294.398 3.339 0 50 CGAA CC(C)(C)OC(=O)n1ccc2nccc(Cl)c21 261507196 GJXSWQDZPDWHPU-UHFFFAOYSA-N 252.701 3.473 0 50 CGAA O=c1[nH]nc(-c2ccc(Cl)cc2)c2ccccc12 12249712 ZHLKSRYOYNILEG-UHFFFAOYSA-N 256.692 3.244 0 50 CGAA O=C(N[C@@H]1CCCN(C2CCCCCC2)C1)C1CCC1 12297715 HYFYLLCFGPZXTA-OAHLLOKOSA-N 278.440 3.090 0 50 CGAA CCCN(CCC)C(=O)c1ccc(NC(=O)CC)cc1 12404275 KMBDOJWRCGXPJD-UHFFFAOYSA-N 276.380 3.297 0 50 CGAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(OC)cc1 13328717 OMQXQKGEMGUJMO-SNVBAGLBSA-N 288.347 3.045 0 50 CGAA COc1cc2c(cc1OC)[C@@H](c1ccccc1F)NCC2 19300577 OSOHYOOOJHCIHK-QGZVFWFLSA-N 287.334 3.078 0 50 CGAA CC(C)[C@@H]1CCCN1C(=O)c1ccc(-c2cn[nH]c2)cc1 1136973943 LRAVWYUHYVVWAP-INIZCTEOSA-N 283.375 3.337 0 50 CGAA C1CCN(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)CC1 101176762 NEIRHHUOEXWQHS-ZOBUZTSGSA-N 262.441 3.125 0 50 CGAA COc1ccc(C(=O)Cc2ccccc2C)c(OC)c1 302112 ZTNZHXDAOFRDAV-UHFFFAOYSA-N 270.328 3.438 0 50 CGAA C[C@@H]1CCCCN1C(=O)c1ccc(F)cc1Cl 6699291 URGNOOSUAIPRCZ-SECBINFHSA-N 255.720 3.494 0 50 CGAA O=C(O[C@H]1C[C@H]2CC[C@H]1C2)c1cc(Cl)ccn1 685945205 YJJAIKJLARPJMJ-AUTRQRHGSA-N 251.713 3.080 0 50 CGAA CCCCOP(=O)(CN1CCOCC1)OCCCC 19300320 NHDMLLCUGQEOOI-UHFFFAOYSA-N 293.344 3.103 0 50 CGAA COc1ccccc1-c1cccc([C@H](O)Cn2ccnc2)c1 2325880108 VDFNXTZISJALFA-QGZVFWFLSA-N 294.354 3.292 0 50 CGAA CC(C)(C)OC(=O)NCc1ccc(Cl)c(C(=O)O)c1 116822125 FKULUOQYTJAVOW-UHFFFAOYSA-N 285.727 3.063 0 50 CGAA